REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w1m_1_A DATA FIRST_RESID 6 DATA SEQUENCE EFRPLTLPPK LSLSDFNEFI QDIIRIVGSE NVEVISXXXX XVDGSYMKPT DATA SEQUENCE HTHDPHHVMD QDYFLASAIV APRNVADVQS IVGLANKFSF PLWPISIGRN DATA SEQUENCE SGYGGAAPRV SGSVVLDMGK NMNRVLEVNV EGAYCVVEPG VTYHDLHNYL DATA SEQUENCE EANNLRDKLW LDVPDLGGGS VLGNAVERGV GYTPYGDHWM MHSGMEVVLA DATA SEQUENCE NGELLRTGMG ALPDPKRPET MGLKPEDQPW SKIAHLFPYG FGPYIDGLFS DATA SEQUENCE QSNMGIVTKI GIWLMPNPRG YQSYLITLPK DGDLKQAVDI IRPLRLGMAL DATA SEQUENCE QNVPTIRHIL LDAAVLGDKR SYSSRTEPLS DEELDKIAKQ LNLGRWNFYG DATA SEQUENCE ALYGPEPIRR VLWETIKDAF SAIPGVKFYF PEDTPENSVL RVRDKTMQGI DATA SEQUENCE PTYDELKWID WLPNGAHLFF SPIAKVSGED AMMQYAVTKK RCQEAGLDFI DATA SEQUENCE GTFTVGMREM HHIVCIVFNK KDLIQKRKVQ WLMRTLIDDC AANGWGGYRT DATA SEQUENCE HLAFMDQIME TYNWNNSSFL RFNEVLKNAV DPNGIIAPGK SGVWPSQYSH DATA SEQUENCE VTWKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.377 176.600 -0.371 0.000 1.382 6 E CA 0.000 56.028 56.400 -0.620 0.000 0.976 6 E CB 0.000 29.557 29.700 -0.239 0.000 0.812 7 F N 0.025 120.044 119.950 0.115 0.000 2.505 7 F HA 0.383 4.910 4.527 0.000 0.000 0.289 7 F C 1.289 177.074 175.800 -0.024 0.000 1.101 7 F CA 0.098 58.147 58.000 0.081 0.000 1.446 7 F CB 0.600 39.627 39.000 0.045 0.000 1.123 7 F HN 0.378 nan 8.300 nan 0.000 0.564 8 R N 1.494 122.083 120.500 0.149 0.000 2.680 8 R HA 0.322 4.662 4.340 0.000 0.000 0.278 8 R C -2.972 173.279 176.300 -0.081 0.000 1.582 8 R CA -1.689 54.396 56.100 -0.025 0.000 1.177 8 R CB 1.029 31.352 30.300 0.039 0.000 1.232 8 R HN -0.097 nan 8.270 nan 0.000 0.528 9 P HA 0.155 nan 4.420 nan 0.000 0.279 9 P C 0.583 177.818 177.300 -0.108 0.000 1.252 9 P CA -0.574 62.444 63.100 -0.136 0.000 0.811 9 P CB 1.292 32.874 31.700 -0.196 0.000 1.035 10 L N 0.121 121.325 121.223 -0.032 0.000 2.083 10 L HA -0.026 4.314 4.340 0.000 0.000 0.209 10 L C 0.815 177.664 176.870 -0.035 0.000 1.083 10 L CA 1.618 56.441 54.840 -0.027 0.000 0.752 10 L CB -0.624 41.432 42.059 -0.005 0.000 0.899 10 L HN 0.442 nan 8.230 nan 0.000 0.433 11 T N 0.558 115.103 114.554 -0.016 0.000 2.848 11 T HA 0.555 4.905 4.350 0.000 0.000 0.285 11 T C -0.435 174.270 174.700 0.008 0.000 0.995 11 T CA -0.499 61.599 62.100 -0.004 0.000 0.970 11 T CB 2.344 71.226 68.868 0.024 0.000 0.976 11 T HN -0.116 nan 8.240 nan 0.000 0.441 12 L N 4.541 125.754 121.223 -0.018 0.000 2.307 12 L HA 0.469 4.809 4.340 0.000 0.000 0.282 12 L C -1.920 174.958 176.870 0.013 0.000 1.051 12 L CA -2.338 52.501 54.840 -0.001 0.000 0.804 12 L CB 0.632 42.661 42.059 -0.050 0.000 1.197 12 L HN 0.348 nan 8.230 nan 0.000 0.431 13 P HA 0.034 nan 4.420 nan 0.000 0.267 13 P C -2.539 174.730 177.300 -0.051 0.000 1.201 13 P CA -0.873 62.185 63.100 -0.070 0.000 0.775 13 P CB -0.536 30.947 31.700 -0.362 0.000 0.854 14 P HA 0.018 nan 4.420 nan 0.000 0.269 14 P C -0.062 177.210 177.300 -0.047 0.000 1.209 14 P CA 0.131 63.254 63.100 0.039 0.000 0.776 14 P CB 0.299 32.075 31.700 0.126 0.000 0.876 15 K N -1.435 118.946 120.400 -0.033 0.000 3.281 15 K HA -0.190 4.130 4.320 0.000 0.000 0.295 15 K C -0.203 176.375 176.600 -0.036 0.000 1.233 15 K CA 0.433 56.698 56.287 -0.037 0.000 0.866 15 K CB -1.457 31.014 32.500 -0.048 0.000 1.265 15 K HN 0.298 nan 8.250 nan 0.000 0.482 16 L N 0.715 121.909 121.223 -0.049 0.000 2.356 16 L HA 0.392 4.732 4.340 0.000 0.000 0.277 16 L C 0.168 177.039 176.870 0.001 0.000 0.996 16 L CA -0.186 54.626 54.840 -0.047 0.000 0.822 16 L CB 1.778 43.734 42.059 -0.172 0.000 1.256 16 L HN 0.180 nan 8.230 nan 0.000 0.413 17 S N 3.719 119.448 115.700 0.049 0.000 2.617 17 S HA 0.222 4.692 4.470 0.000 0.000 0.269 17 S C 1.089 175.748 174.600 0.099 0.000 1.292 17 S CA -0.520 57.718 58.200 0.063 0.000 1.010 17 S CB 0.948 64.195 63.200 0.079 0.000 0.944 17 S HN 0.714 nan 8.310 nan 0.000 0.536 18 L N 2.382 123.642 121.223 0.061 0.000 2.079 18 L HA -0.047 4.293 4.340 0.000 0.000 0.210 18 L C 2.729 179.696 176.870 0.160 0.000 1.081 18 L CA 2.238 57.117 54.840 0.064 0.000 0.752 18 L CB -1.160 40.908 42.059 0.016 0.000 0.896 18 L HN 0.960 nan 8.230 nan 0.000 0.433 19 S N -1.425 114.360 115.700 0.142 0.000 2.387 19 S HA -0.144 4.326 4.470 0.000 0.000 0.226 19 S C 1.606 176.325 174.600 0.199 0.000 1.026 19 S CA 1.192 59.487 58.200 0.159 0.000 0.972 19 S CB -0.227 63.049 63.200 0.127 0.000 0.814 19 S HN 0.528 nan 8.310 nan 0.000 0.477 20 D N 0.580 121.109 120.400 0.214 0.000 2.075 20 D HA -0.049 4.591 4.640 0.000 0.000 0.196 20 D C 1.532 177.907 176.300 0.125 0.000 0.985 20 D CA 1.156 55.308 54.000 0.253 0.000 0.834 20 D CB -0.583 40.405 40.800 0.314 0.000 0.987 20 D HN 0.423 nan 8.370 nan 0.000 0.452 21 F N 1.619 121.577 119.950 0.014 0.000 2.048 21 F HA -0.345 4.182 4.527 0.000 0.000 0.296 21 F C 2.033 177.893 175.800 0.099 0.000 1.109 21 F CA 1.694 59.734 58.000 0.066 0.000 1.214 21 F CB -0.226 38.806 39.000 0.053 0.000 0.963 21 F HN -0.054 nan 8.300 nan 0.000 0.491 22 N N 0.208 119.199 118.700 0.484 0.000 2.430 22 N HA -0.208 4.532 4.740 0.000 0.000 0.186 22 N C 1.769 177.354 175.510 0.125 0.000 1.032 22 N CA 1.366 54.599 53.050 0.305 0.000 0.893 22 N CB -0.271 38.382 38.487 0.277 0.000 0.957 22 N HN 0.623 nan 8.380 nan 0.000 0.442 23 E N -0.181 120.064 120.200 0.074 0.000 2.030 23 E HA -0.100 4.250 4.350 0.000 0.000 0.189 23 E C 1.698 178.215 176.600 -0.139 0.000 0.974 23 E CA 0.147 56.562 56.400 0.025 0.000 0.807 23 E CB -0.137 29.668 29.700 0.175 0.000 0.771 23 E HN 0.139 nan 8.360 nan 0.000 0.451 24 F N 1.784 121.348 119.950 -0.644 0.000 2.048 24 F HA -0.360 4.167 4.527 0.000 0.000 0.296 24 F C 2.033 177.588 175.800 -0.409 0.000 1.109 24 F CA 1.704 59.284 58.000 -0.701 0.000 1.214 24 F CB -0.290 38.252 39.000 -0.762 0.000 0.963 24 F HN 0.103 nan 8.300 nan 0.000 0.491 25 I N 0.307 120.746 120.570 -0.218 0.000 2.099 25 I HA -0.309 3.861 4.170 0.000 0.000 0.239 25 I C 2.487 178.466 176.117 -0.229 0.000 1.066 25 I CA 1.398 62.544 61.300 -0.256 0.000 1.324 25 I CB -1.579 36.335 38.000 -0.144 0.000 1.037 25 I HN 0.295 nan 8.210 nan 0.000 0.401 26 Q N 0.710 120.429 119.800 -0.134 0.000 2.029 26 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 26 Q C 2.002 177.923 176.000 -0.131 0.000 0.999 26 Q CA 1.850 57.594 55.803 -0.099 0.000 0.857 26 Q CB -0.744 27.976 28.738 -0.032 0.000 0.926 26 Q HN 0.473 nan 8.270 nan 0.000 0.415 27 D N -0.172 120.139 120.400 -0.148 0.000 2.133 27 D HA -0.187 4.453 4.640 0.000 0.000 0.192 27 D C 1.967 178.105 176.300 -0.270 0.000 1.001 27 D CA 1.026 54.923 54.000 -0.171 0.000 0.844 27 D CB -0.153 40.558 40.800 -0.148 0.000 0.944 27 D HN 0.245 nan 8.370 nan 0.000 0.447 28 I N 0.981 121.285 120.570 -0.443 0.000 2.226 28 I HA -0.217 3.953 4.170 0.000 0.000 0.245 28 I C 2.541 178.497 176.117 -0.270 0.000 1.100 28 I CA 0.715 61.737 61.300 -0.464 0.000 1.374 28 I CB -0.377 37.228 38.000 -0.658 0.000 1.057 28 I HN 0.051 nan 8.210 nan 0.000 0.413 29 I N 0.376 120.816 120.570 -0.218 0.000 2.286 29 I HA -0.278 3.893 4.170 0.000 0.000 0.248 29 I C 2.545 178.595 176.117 -0.113 0.000 1.115 29 I CA 1.197 62.410 61.300 -0.146 0.000 1.392 29 I CB -0.437 37.489 38.000 -0.124 0.000 1.065 29 I HN 0.198 nan 8.210 nan 0.000 0.418 30 R N 0.445 120.880 120.500 -0.109 0.000 2.237 30 R HA -0.086 4.254 4.340 0.000 0.000 0.219 30 R C 2.047 178.301 176.300 -0.078 0.000 1.080 30 R CA 1.042 57.095 56.100 -0.078 0.000 0.995 30 R CB -0.079 30.181 30.300 -0.066 0.000 0.875 30 R HN 0.392 nan 8.270 nan 0.000 0.462 31 I N -0.683 119.825 120.570 -0.102 0.000 2.260 31 I HA -0.133 4.037 4.170 0.000 0.000 0.237 31 I C 1.719 177.788 176.117 -0.080 0.000 1.075 31 I CA 0.693 61.938 61.300 -0.090 0.000 1.376 31 I CB -0.143 37.791 38.000 -0.110 0.000 1.107 31 I HN -0.067 nan 8.210 nan 0.000 0.420 32 V N -0.638 119.219 119.914 -0.095 0.000 3.421 32 V HA 0.551 4.671 4.120 0.000 0.000 0.316 32 V C 0.788 176.843 176.094 -0.066 0.000 1.347 32 V CA -0.270 61.982 62.300 -0.079 0.000 1.183 32 V CB -1.463 30.306 31.823 -0.091 0.000 1.092 32 V HN 0.575 nan 8.190 nan 0.000 0.433 33 G N 1.403 110.165 108.800 -0.063 0.000 2.825 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.684 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.684 33 G C 0.636 175.503 174.900 -0.054 0.000 1.528 33 G CA 0.388 45.458 45.100 -0.051 0.000 0.963 33 G HN 1.390 nan 8.290 nan 0.000 0.577 34 S N -0.303 115.370 115.700 -0.045 0.000 2.368 34 S HA -0.083 4.387 4.470 0.000 0.000 0.224 34 S C 1.782 176.360 174.600 -0.037 0.000 1.029 34 S CA 1.782 59.956 58.200 -0.045 0.000 0.988 34 S CB -0.160 63.018 63.200 -0.037 0.000 0.838 34 S HN 0.740 nan 8.310 nan 0.000 0.462 35 E N 2.302 122.486 120.200 -0.028 0.000 2.284 35 E HA -0.085 4.265 4.350 0.000 0.000 0.200 35 E C 0.569 177.153 176.600 -0.026 0.000 1.008 35 E CA 0.815 57.203 56.400 -0.021 0.000 0.829 35 E CB -0.543 29.147 29.700 -0.016 0.000 0.744 35 E HN 0.574 nan 8.360 nan 0.000 0.491 36 N N -0.014 118.663 118.700 -0.039 0.000 2.320 36 N HA 0.089 4.829 4.740 0.000 0.000 0.237 36 N C -0.917 174.558 175.510 -0.059 0.000 1.129 36 N CA 0.056 53.076 53.050 -0.049 0.000 0.854 36 N CB 1.277 39.731 38.487 -0.055 0.000 1.083 36 N HN -0.149 nan 8.380 nan 0.000 0.504 37 V N 0.353 120.238 119.914 -0.049 0.000 2.789 37 V HA 0.285 4.406 4.120 0.000 0.000 0.300 37 V C -0.696 175.385 176.094 -0.023 0.000 1.184 37 V CA -0.929 61.340 62.300 -0.052 0.000 0.930 37 V CB 2.948 34.721 31.823 -0.084 0.000 1.041 37 V HN 0.087 nan 8.190 nan 0.000 0.430 38 E N 4.220 124.424 120.200 0.006 0.000 2.343 38 E HA 0.551 4.901 4.350 0.000 0.000 0.260 38 E C -1.182 175.466 176.600 0.079 0.000 0.908 38 E CA -0.384 56.039 56.400 0.037 0.000 0.814 38 E CB 2.103 31.833 29.700 0.049 0.000 1.302 38 E HN 0.449 nan 8.360 nan 0.000 0.408 39 V N 3.986 123.957 119.914 0.095 0.000 3.287 39 V HA 0.099 4.219 4.120 0.000 0.000 0.306 39 V C 0.373 176.549 176.094 0.137 0.000 1.103 39 V CA -0.011 62.391 62.300 0.169 0.000 1.159 39 V CB 0.825 32.770 31.823 0.205 0.000 1.036 39 V HN 0.638 nan 8.190 nan 0.000 0.487 40 I N 2.432 123.091 120.570 0.148 0.000 2.411 40 I HA 0.448 4.618 4.170 0.000 0.000 0.284 40 I C 0.063 176.227 176.117 0.079 0.000 1.012 40 I CA 0.115 61.480 61.300 0.110 0.000 1.119 40 I CB 1.055 39.127 38.000 0.120 0.000 1.261 40 I HN 0.728 nan 8.210 nan 0.000 0.448 48 D N 2.824 123.382 120.400 0.262 0.000 2.350 48 D HA 0.184 4.824 4.640 0.000 0.000 0.216 48 D C 1.400 177.747 176.300 0.079 0.000 0.968 48 D CA 1.686 55.844 54.000 0.264 0.000 0.894 48 D CB 0.067 40.983 40.800 0.192 0.000 0.909 48 D HN 1.145 nan 8.370 nan 0.000 0.520 49 G N 0.291 109.126 108.800 0.059 0.000 2.668 49 G HA2 -0.217 3.743 3.960 0.000 0.000 0.266 49 G HA3 -0.217 3.743 3.960 0.000 0.000 0.266 49 G C 0.317 175.205 174.900 -0.020 0.000 1.328 49 G CA 0.459 45.561 45.100 0.003 0.000 0.911 49 G HN 0.494 nan 8.290 nan 0.000 0.567 50 S N -2.496 113.187 115.700 -0.028 0.000 2.837 50 S HA 0.654 5.124 4.470 0.000 0.000 0.314 50 S C 0.663 175.287 174.600 0.040 0.000 1.098 50 S CA 0.332 58.528 58.200 -0.007 0.000 0.903 50 S CB 1.466 64.663 63.200 -0.005 0.000 1.310 50 S HN 1.395 nan 8.310 nan 0.000 0.581 51 Y N 0.141 120.410 120.300 -0.051 0.000 2.397 51 Y HA 0.300 4.850 4.550 0.000 0.000 0.292 51 Y C 2.325 178.206 175.900 -0.031 0.000 1.115 51 Y CA 1.026 59.114 58.100 -0.020 0.000 1.208 51 Y CB -0.333 38.121 38.460 -0.010 0.000 1.046 51 Y HN 0.565 nan 8.280 nan 0.000 0.552 52 M N 0.019 119.650 119.600 0.051 0.000 2.159 52 M HA -0.141 4.339 4.480 0.000 0.000 0.263 52 M C 0.059 176.300 176.300 -0.098 0.000 1.063 52 M CA 1.651 56.920 55.300 -0.051 0.000 1.110 52 M CB 0.166 32.738 32.600 -0.046 0.000 1.374 52 M HN -0.185 nan 8.290 nan 0.000 0.411 53 K N 0.730 121.083 120.400 -0.080 0.000 2.753 53 K HA 0.358 4.678 4.320 0.000 0.000 0.185 53 K C -2.649 173.878 176.600 -0.123 0.000 1.071 53 K CA -1.501 54.736 56.287 -0.084 0.000 0.999 53 K CB 0.705 33.179 32.500 -0.042 0.000 1.244 53 K HN -0.008 nan 8.250 nan 0.000 0.594 54 P HA -0.069 nan 4.420 nan 0.000 0.266 54 P C 0.333 177.354 177.300 -0.466 0.000 1.195 54 P CA 0.216 63.167 63.100 -0.247 0.000 0.768 54 P CB 0.607 32.169 31.700 -0.230 0.000 0.838 55 T N 1.377 115.716 114.554 -0.359 0.000 2.849 55 T HA 0.199 4.549 4.350 0.000 0.000 0.284 55 T C 0.321 174.756 174.700 -0.443 0.000 1.004 55 T CA -0.063 61.823 62.100 -0.355 0.000 1.021 55 T CB 0.113 68.883 68.868 -0.163 0.000 1.013 55 T HN 0.456 nan 8.240 nan 0.000 0.527 56 H N 0.515 119.610 119.070 0.043 0.000 2.767 56 H HA 0.253 4.809 4.556 0.000 0.000 0.260 56 H C 1.527 176.921 175.328 0.111 0.000 1.172 56 H CA 0.248 56.339 56.048 0.071 0.000 1.048 56 H CB 0.679 30.486 29.762 0.075 0.000 1.697 56 H HN 0.704 nan 8.280 nan 0.000 0.606 57 T N -1.815 112.874 114.554 0.226 0.000 2.969 57 T HA 0.063 4.413 4.350 0.000 0.000 0.250 57 T C 0.586 175.477 174.700 0.318 0.000 1.021 57 T CA 0.227 62.504 62.100 0.295 0.000 1.003 57 T CB 0.492 69.576 68.868 0.360 0.000 1.040 57 T HN 0.517 nan 8.240 nan 0.000 0.492 58 H N -1.063 118.099 119.070 0.153 0.000 2.863 58 H HA 0.457 5.013 4.556 0.000 0.000 0.274 58 H C -2.096 173.368 175.328 0.227 0.000 1.457 58 H CA -0.685 55.477 56.048 0.190 0.000 1.151 58 H CB 0.543 30.420 29.762 0.192 0.000 1.844 58 H HN 0.078 nan 8.280 nan 0.000 0.562 59 D N 2.275 122.875 120.400 0.332 0.000 2.365 59 D HA 0.216 4.856 4.640 0.000 0.000 0.237 59 D C -1.490 175.016 176.300 0.344 0.000 1.190 59 D CA -2.301 51.896 54.000 0.329 0.000 0.867 59 D CB 1.367 42.488 40.800 0.536 0.000 1.050 59 D HN 0.153 nan 8.370 nan 0.000 0.491 60 P HA -0.137 nan 4.420 nan 0.000 0.214 60 P C -0.032 177.185 177.300 -0.137 0.000 1.162 60 P CA 1.098 64.227 63.100 0.049 0.000 0.879 60 P CB -0.019 31.693 31.700 0.019 0.000 0.786 61 H N 0.182 119.220 119.070 -0.054 0.000 2.923 61 H HA 0.163 4.719 4.556 0.000 0.000 0.251 61 H C 0.060 175.481 175.328 0.155 0.000 1.741 61 H CA -0.584 55.406 56.048 -0.096 0.000 1.387 61 H CB -0.961 28.795 29.762 -0.011 0.000 1.740 61 H HN 0.405 nan 8.280 nan 0.000 0.544 62 H N -0.579 118.766 119.070 0.458 0.000 2.594 62 H HA 0.169 4.725 4.556 0.000 0.000 0.304 62 H C 1.094 176.681 175.328 0.431 0.000 1.068 62 H CA -0.987 55.341 56.048 0.467 0.000 1.308 62 H CB 0.939 30.942 29.762 0.401 0.000 1.409 62 H HN 0.245 nan 8.280 nan 0.000 0.460 63 V N 0.108 120.286 119.914 0.440 0.000 2.446 63 V HA -0.007 4.113 4.120 0.000 0.000 0.244 63 V C 1.087 177.243 176.094 0.104 0.000 1.039 63 V CA 0.457 62.819 62.300 0.103 0.000 1.045 63 V CB -0.408 31.380 31.823 -0.060 0.000 0.681 63 V HN 0.495 nan 8.190 nan 0.000 0.459 64 M N 1.011 120.707 119.600 0.161 0.000 1.801 64 M HA 0.307 4.787 4.480 0.000 0.000 0.211 64 M C 0.093 176.374 176.300 -0.032 0.000 1.304 64 M CA -0.306 54.969 55.300 -0.042 0.000 0.912 64 M CB -0.772 31.746 32.600 -0.136 0.000 1.257 64 M HN 0.239 nan 8.290 nan 0.000 0.458 65 D N 1.249 121.537 120.400 -0.188 0.000 2.472 65 D HA -0.050 4.590 4.640 0.000 0.000 0.237 65 D C 1.055 177.307 176.300 -0.081 0.000 1.141 65 D CA 0.201 54.132 54.000 -0.116 0.000 0.875 65 D CB 0.456 41.197 40.800 -0.099 0.000 1.192 65 D HN 0.409 nan 8.370 nan 0.000 0.450 66 Q N 1.352 121.009 119.800 -0.238 0.000 2.217 66 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 66 Q C 0.154 176.081 176.000 -0.121 0.000 0.988 66 Q CA 1.490 57.053 55.803 -0.399 0.000 0.878 66 Q CB 0.208 28.698 28.738 -0.414 0.000 0.909 66 Q HN 0.560 nan 8.270 nan 0.000 0.424 67 D N -1.732 118.635 120.400 -0.056 0.000 2.670 67 D HA -0.039 4.601 4.640 0.000 0.000 0.255 67 D C 0.662 176.988 176.300 0.044 0.000 1.286 67 D CA -0.409 53.584 54.000 -0.013 0.000 0.830 67 D CB -0.505 40.263 40.800 -0.053 0.000 1.065 67 D HN 0.148 nan 8.370 nan 0.000 0.486 68 Y N 0.897 121.120 120.300 -0.128 0.000 2.184 68 Y HA 0.177 4.727 4.550 0.000 0.000 0.290 68 Y C -0.000 175.681 175.900 -0.365 0.000 1.129 68 Y CA 0.583 58.497 58.100 -0.310 0.000 1.144 68 Y CB 0.090 38.258 38.460 -0.488 0.000 0.995 68 Y HN -0.155 nan 8.280 nan 0.000 0.513 69 F N 1.233 121.257 119.950 0.122 0.000 2.334 69 F HA 0.447 4.974 4.527 0.000 0.000 0.367 69 F C -0.782 175.047 175.800 0.048 0.000 1.115 69 F CA -0.784 57.216 58.000 0.000 0.000 1.116 69 F CB 0.903 39.910 39.000 0.012 0.000 1.230 69 F HN -0.239 nan 8.300 nan 0.000 0.484 70 L N 2.929 124.234 121.223 0.137 0.000 2.436 70 L HA 0.837 5.177 4.340 0.000 0.000 0.268 70 L C -0.312 176.625 176.870 0.113 0.000 0.974 70 L CA -0.678 54.242 54.840 0.133 0.000 0.826 70 L CB 1.651 43.758 42.059 0.081 0.000 1.291 70 L HN 0.606 nan 8.230 nan 0.000 0.406 71 A N 2.089 124.994 122.820 0.143 0.000 2.332 71 A HA 0.519 4.839 4.320 0.000 0.000 0.258 71 A C 0.898 178.591 177.584 0.182 0.000 1.087 71 A CA 0.382 52.514 52.037 0.159 0.000 0.802 71 A CB 0.389 19.494 19.000 0.176 0.000 1.042 71 A HN 0.964 nan 8.150 nan 0.000 0.489 72 S N -0.380 115.467 115.700 0.244 0.000 2.503 72 S HA 0.553 5.023 4.470 0.000 0.000 0.215 72 S C 0.495 175.305 174.600 0.350 0.000 1.003 72 S CA 0.550 58.942 58.200 0.320 0.000 0.910 72 S CB -0.170 63.341 63.200 0.518 0.000 0.790 72 S HN 2.097 nan 8.310 nan 0.000 0.514 73 A N 0.093 123.072 122.820 0.265 0.000 2.586 73 A HA 0.703 5.023 4.320 0.000 0.000 0.291 73 A C -1.959 175.705 177.584 0.134 0.000 1.062 73 A CA -0.798 51.354 52.037 0.192 0.000 0.666 73 A CB 0.396 19.497 19.000 0.169 0.000 1.281 73 A HN 0.184 nan 8.150 nan 0.000 0.421 74 I N 0.175 120.799 120.570 0.091 0.000 2.493 74 I HA 0.649 4.819 4.170 0.000 0.000 0.298 74 I C -0.601 175.514 176.117 -0.003 0.000 0.998 74 I CA -0.549 60.783 61.300 0.053 0.000 1.137 74 I CB 2.073 40.103 38.000 0.050 0.000 1.310 74 I HN 0.373 nan 8.210 nan 0.000 0.445 75 V N 4.808 124.705 119.914 -0.029 0.000 2.623 75 V HA 0.685 4.805 4.120 0.000 0.000 0.304 75 V C -0.394 175.654 176.094 -0.076 0.000 1.054 75 V CA -0.779 61.482 62.300 -0.064 0.000 0.882 75 V CB 1.797 33.568 31.823 -0.086 0.000 1.002 75 V HN 0.790 nan 8.190 nan 0.000 0.424 76 A N 7.360 130.130 122.820 -0.083 0.000 2.412 76 A HA 0.754 5.074 4.320 0.000 0.000 0.334 76 A C -2.488 175.054 177.584 -0.069 0.000 1.419 76 A CA -1.579 50.409 52.037 -0.081 0.000 0.930 76 A CB 0.220 19.168 19.000 -0.087 0.000 1.149 76 A HN 0.539 nan 8.150 nan 0.000 0.515 77 P HA 0.109 nan 4.420 nan 0.000 0.267 77 P C 0.050 177.322 177.300 -0.046 0.000 1.205 77 P CA -0.071 62.994 63.100 -0.058 0.000 0.765 77 P CB 0.687 32.356 31.700 -0.053 0.000 0.828 78 R N 2.334 122.809 120.500 -0.042 0.000 2.328 78 R HA 0.106 4.446 4.340 0.000 0.000 0.200 78 R C 0.941 177.227 176.300 -0.023 0.000 0.983 78 R CA 0.153 56.235 56.100 -0.030 0.000 1.062 78 R CB -0.658 29.625 30.300 -0.028 0.000 0.956 78 R HN 0.630 nan 8.270 nan 0.000 0.479 79 N N -3.235 115.450 118.700 -0.024 0.000 3.533 79 N HA -0.041 4.699 4.740 0.000 0.000 0.229 79 N C 0.055 175.554 175.510 -0.018 0.000 1.418 79 N CA -0.593 52.447 53.050 -0.016 0.000 0.880 79 N CB 0.905 39.383 38.487 -0.014 0.000 1.415 79 N HN -0.248 nan 8.380 nan 0.000 0.491 80 V N 0.455 120.363 119.914 -0.010 0.000 2.407 80 V HA -0.201 3.919 4.120 0.000 0.000 0.248 80 V C 2.760 178.843 176.094 -0.018 0.000 1.055 80 V CA 2.649 64.942 62.300 -0.011 0.000 1.049 80 V CB -1.248 30.573 31.823 -0.005 0.000 0.662 80 V HN 0.845 nan 8.190 nan 0.000 0.455 81 A N -0.001 122.808 122.820 -0.018 0.000 1.940 81 A HA -0.267 4.054 4.320 0.000 0.000 0.219 81 A C 1.933 179.500 177.584 -0.028 0.000 1.176 81 A CA 2.167 54.191 52.037 -0.022 0.000 0.631 81 A CB -0.572 18.416 19.000 -0.020 0.000 0.814 81 A HN 0.551 nan 8.150 nan 0.000 0.446 82 D N -0.206 120.174 120.400 -0.033 0.000 2.081 82 D HA -0.103 4.537 4.640 0.000 0.000 0.194 82 D C 2.119 178.391 176.300 -0.046 0.000 0.986 82 D CA 1.553 55.525 54.000 -0.047 0.000 0.837 82 D CB -0.910 39.858 40.800 -0.053 0.000 0.985 82 D HN 0.113 nan 8.370 nan 0.000 0.448 83 V N 0.767 120.657 119.914 -0.040 0.000 2.277 83 V HA -0.400 3.720 4.120 0.000 0.000 0.261 83 V C 2.529 178.609 176.094 -0.023 0.000 1.091 83 V CA 2.338 64.620 62.300 -0.032 0.000 1.090 83 V CB -0.755 31.053 31.823 -0.026 0.000 0.704 83 V HN 0.270 nan 8.190 nan 0.000 0.455 84 Q N -0.775 119.013 119.800 -0.020 0.000 2.030 84 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 84 Q C 2.515 178.508 176.000 -0.012 0.000 0.986 84 Q CA 2.243 58.039 55.803 -0.013 0.000 0.843 84 Q CB -0.243 28.486 28.738 -0.015 0.000 0.904 84 Q HN 0.705 nan 8.270 nan 0.000 0.420 85 S N 0.502 116.188 115.700 -0.025 0.000 2.359 85 S HA -0.206 4.264 4.470 0.000 0.000 0.223 85 S C 1.907 176.486 174.600 -0.035 0.000 1.039 85 S CA 1.493 59.675 58.200 -0.031 0.000 1.042 85 S CB -0.438 62.732 63.200 -0.050 0.000 0.915 85 S HN 0.310 nan 8.310 nan 0.000 0.439 86 I N 1.216 121.752 120.570 -0.058 0.000 2.113 86 I HA -0.220 3.950 4.170 0.000 0.000 0.242 86 I C 2.241 178.379 176.117 0.035 0.000 1.064 86 I CA 1.105 62.370 61.300 -0.058 0.000 1.320 86 I CB -0.836 37.120 38.000 -0.074 0.000 1.028 86 I HN 0.138 nan 8.210 nan 0.000 0.406 87 V N 1.338 121.271 119.914 0.033 0.000 2.252 87 V HA -0.292 3.828 4.120 0.000 0.000 0.249 87 V C 2.668 178.813 176.094 0.084 0.000 1.056 87 V CA 2.312 64.648 62.300 0.060 0.000 1.022 87 V CB -1.736 30.107 31.823 0.034 0.000 0.641 87 V HN 0.637 nan 8.190 nan 0.000 0.445 88 G N 0.283 109.118 108.800 0.059 0.000 2.719 88 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 88 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 88 G C 1.502 176.477 174.900 0.126 0.000 1.234 88 G CA 1.812 46.952 45.100 0.067 0.000 0.788 88 G HN 0.478 nan 8.290 nan 0.000 0.619 89 L N 0.797 122.114 121.223 0.156 0.000 1.970 89 L HA -0.129 4.211 4.340 0.000 0.000 0.212 89 L C 3.487 180.677 176.870 0.534 0.000 1.071 89 L CA 1.485 56.528 54.840 0.338 0.000 0.751 89 L CB -0.796 41.392 42.059 0.215 0.000 0.889 89 L HN 0.324 nan 8.230 nan 0.000 0.432 90 A N -0.082 123.042 122.820 0.507 0.000 1.997 90 A HA -0.273 4.048 4.320 0.000 0.000 0.221 90 A C 2.132 179.906 177.584 0.318 0.000 1.172 90 A CA 2.260 54.563 52.037 0.444 0.000 0.645 90 A CB -0.728 18.445 19.000 0.288 0.000 0.813 90 A HN 0.530 nan 8.150 nan 0.000 0.454 91 N N -0.734 118.098 118.700 0.220 0.000 2.216 91 N HA -0.086 4.654 4.740 0.000 0.000 0.183 91 N C 1.717 177.289 175.510 0.103 0.000 1.017 91 N CA 1.217 54.348 53.050 0.136 0.000 0.861 91 N CB -0.188 38.351 38.487 0.087 0.000 0.986 91 N HN 0.600 nan 8.380 nan 0.000 0.428 92 K N 0.166 120.627 120.400 0.102 0.000 1.965 92 K HA -0.069 4.251 4.320 0.000 0.000 0.214 92 K C 1.647 178.188 176.600 -0.098 0.000 1.046 92 K CA 1.413 57.660 56.287 -0.067 0.000 0.944 92 K CB -0.199 32.192 32.500 -0.182 0.000 0.726 92 K HN 0.035 nan 8.250 nan 0.000 0.441 93 F N 0.855 120.904 119.950 0.164 0.000 2.604 93 F HA 0.019 4.546 4.527 0.000 0.000 0.298 93 F C 0.888 176.728 175.800 0.068 0.000 1.131 93 F CA 0.384 58.466 58.000 0.137 0.000 1.457 93 F CB 0.023 39.156 39.000 0.221 0.000 1.095 93 F HN -0.069 nan 8.300 nan 0.000 0.574 94 S N -0.042 115.790 115.700 0.219 0.000 3.766 94 S HA -0.227 4.243 4.470 0.000 0.000 0.416 94 S C -0.369 174.305 174.600 0.124 0.000 0.902 94 S CA -0.270 58.015 58.200 0.141 0.000 1.283 94 S CB -1.730 61.514 63.200 0.073 0.000 0.891 94 S HN 0.268 nan 8.310 nan 0.000 0.556 95 F N 2.884 122.847 119.950 0.022 0.000 2.388 95 F HA 0.476 5.003 4.527 0.000 0.000 0.358 95 F C -2.220 173.558 175.800 -0.036 0.000 1.122 95 F CA -2.208 55.723 58.000 -0.115 0.000 1.056 95 F CB 1.114 39.850 39.000 -0.438 0.000 1.155 95 F HN 0.018 nan 8.300 nan 0.000 0.461 96 P HA 0.018 nan 4.420 nan 0.000 0.261 96 P C -0.492 176.994 177.300 0.309 0.000 1.183 96 P CA 0.606 63.857 63.100 0.253 0.000 0.761 96 P CB 0.310 32.119 31.700 0.182 0.000 0.785 97 L N 3.019 124.360 121.223 0.197 0.000 2.400 97 L HA 0.565 4.905 4.340 0.000 0.000 0.264 97 L C 0.126 177.143 176.870 0.244 0.000 1.061 97 L CA -0.465 54.477 54.840 0.170 0.000 0.799 97 L CB 1.543 43.656 42.059 0.090 0.000 1.240 97 L HN 0.504 nan 8.230 nan 0.000 0.461 98 W N 4.181 125.480 121.300 -0.002 0.000 2.362 98 W HA 0.267 4.927 4.660 0.000 0.000 0.286 98 W C -2.867 173.640 176.519 -0.020 0.000 1.036 98 W CA -1.363 55.967 57.345 -0.025 0.000 1.236 98 W CB 1.389 30.841 29.460 -0.012 0.000 1.142 98 W HN 0.195 nan 8.180 nan 0.000 0.317 99 P HA 0.161 nan 4.420 nan 0.000 0.276 99 P C -0.117 177.015 177.300 -0.280 0.000 1.243 99 P CA 0.432 63.415 63.100 -0.195 0.000 0.768 99 P CB 1.587 33.170 31.700 -0.195 0.000 0.856 100 I N -0.173 120.335 120.570 -0.103 0.000 2.693 100 I HA 0.412 4.582 4.170 0.000 0.000 0.303 100 I C 0.468 176.564 176.117 -0.035 0.000 1.025 100 I CA -0.807 60.460 61.300 -0.056 0.000 1.086 100 I CB 2.240 40.291 38.000 0.085 0.000 1.268 100 I HN 0.033 nan 8.210 nan 0.000 0.440 101 S N 3.876 119.561 115.700 -0.025 0.000 2.404 101 S HA 0.325 4.795 4.470 0.000 0.000 0.223 101 S C 1.199 175.810 174.600 0.018 0.000 1.040 101 S CA 0.585 58.776 58.200 -0.015 0.000 0.957 101 S CB 0.272 63.457 63.200 -0.024 0.000 0.826 101 S HN 0.731 nan 8.310 nan 0.000 0.491 102 I N -0.916 119.684 120.570 0.049 0.000 4.967 102 I HA 0.160 4.330 4.170 0.000 0.000 0.361 102 I C 1.366 177.544 176.117 0.102 0.000 1.230 102 I CA 0.678 62.020 61.300 0.071 0.000 1.420 102 I CB 0.067 38.090 38.000 0.038 0.000 1.716 102 I HN 0.425 nan 8.210 nan 0.000 0.578 103 G N 2.367 111.236 108.800 0.115 0.000 2.200 103 G HA2 -0.356 3.604 3.960 0.000 0.000 0.268 103 G HA3 -0.356 3.604 3.960 0.000 0.000 0.268 103 G C 0.979 175.937 174.900 0.097 0.000 0.986 103 G CA 0.770 45.953 45.100 0.139 0.000 0.677 103 G HN 0.386 nan 8.290 nan 0.000 0.532 104 R N -0.162 120.386 120.500 0.081 0.000 2.346 104 R HA 0.071 4.411 4.340 0.000 0.000 0.208 104 R C 1.044 177.467 176.300 0.204 0.000 1.052 104 R CA 0.143 56.306 56.100 0.104 0.000 1.116 104 R CB -0.185 30.139 30.300 0.039 0.000 1.003 104 R HN 0.250 nan 8.270 nan 0.000 0.482 105 N N 0.575 119.388 118.700 0.189 0.000 3.210 105 N HA 0.007 4.747 4.740 0.000 0.000 0.314 105 N C -0.962 174.685 175.510 0.227 0.000 1.291 105 N CA 0.204 53.396 53.050 0.237 0.000 1.202 105 N CB 0.171 38.784 38.487 0.210 0.000 1.475 105 N HN -0.021 nan 8.380 nan 0.000 0.554 106 S N -0.654 115.158 115.700 0.187 0.000 2.576 106 S HA 0.417 4.887 4.470 0.000 0.000 0.276 106 S C 1.336 175.808 174.600 -0.213 0.000 1.339 106 S CA 0.127 58.344 58.200 0.028 0.000 1.039 106 S CB 1.024 64.170 63.200 -0.090 0.000 0.902 106 S HN 0.620 nan 8.310 nan 0.000 0.516 107 G N 1.177 109.770 108.800 -0.346 0.000 2.162 107 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 107 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 107 G C 0.080 174.779 174.900 -0.333 0.000 0.976 107 G CA 0.383 45.069 45.100 -0.689 0.000 0.655 107 G HN 0.706 nan 8.290 nan 0.000 0.533 108 Y N -1.059 119.341 120.300 0.168 0.000 2.729 108 Y HA 0.446 4.996 4.550 0.000 0.000 0.266 108 Y C 1.776 177.579 175.900 -0.162 0.000 1.064 108 Y CA -0.010 58.175 58.100 0.142 0.000 1.251 108 Y CB 0.957 39.481 38.460 0.106 0.000 1.379 108 Y HN 1.067 nan 8.280 nan 0.000 0.569 109 G N -0.615 108.231 108.800 0.077 0.000 2.183 109 G HA2 0.094 4.054 3.960 0.000 0.000 0.168 109 G HA3 0.094 4.054 3.960 0.000 0.000 0.168 109 G C 0.993 175.939 174.900 0.076 0.000 1.008 109 G CA 0.204 45.249 45.100 -0.092 0.000 0.677 109 G HN 0.917 nan 8.290 nan 0.000 0.498 110 G N 0.407 109.293 108.800 0.143 0.000 2.627 110 G HA2 0.074 4.034 3.960 0.000 0.000 0.312 110 G HA3 0.074 4.034 3.960 0.000 0.000 0.312 110 G C 1.565 176.557 174.900 0.152 0.000 1.299 110 G CA 2.481 47.668 45.100 0.146 0.000 0.989 110 G HN 1.896 nan 8.290 nan 0.000 0.547 111 A N 0.203 123.104 122.820 0.135 0.000 2.066 111 A HA 0.581 4.902 4.320 0.000 0.000 0.218 111 A C 2.035 179.759 177.584 0.233 0.000 1.157 111 A CA 1.758 53.926 52.037 0.218 0.000 0.670 111 A CB -0.890 18.228 19.000 0.198 0.000 0.804 111 A HN 2.520 nan 8.150 nan 0.000 0.453 112 A N 0.991 123.863 122.820 0.086 0.000 2.603 112 A HA 0.377 4.697 4.320 0.000 0.000 0.235 112 A C -2.420 174.878 177.584 -0.477 0.000 1.035 112 A CA -0.291 51.715 52.037 -0.050 0.000 0.755 112 A CB -0.384 18.627 19.000 0.018 0.000 0.954 112 A HN 0.296 nan 8.150 nan 0.000 0.511 113 P HA 0.310 nan 4.420 nan 0.000 0.296 113 P C 0.538 177.078 177.300 -1.267 0.000 1.306 113 P CA -0.721 61.288 63.100 -1.819 0.000 0.818 113 P CB 1.388 32.606 31.700 -0.804 0.000 0.969 114 R N 3.664 123.090 120.500 -1.790 0.000 2.133 114 R HA -0.107 4.233 4.340 0.000 0.000 0.245 114 R C 0.093 176.313 176.300 -0.133 0.000 1.137 114 R CA 1.738 57.439 56.100 -0.664 0.000 0.947 114 R CB -1.357 28.704 30.300 -0.398 0.000 0.865 114 R HN 0.364 nan 8.270 nan 0.000 0.437 115 V N 1.849 121.655 119.914 -0.180 0.000 2.288 115 V HA 0.211 4.331 4.120 0.000 0.000 0.266 115 V C -0.114 175.996 176.094 0.027 0.000 1.048 115 V CA -0.481 61.827 62.300 0.015 0.000 0.842 115 V CB 0.892 32.640 31.823 -0.124 0.000 1.064 115 V HN 0.310 nan 8.190 nan 0.000 0.472 116 S N 3.475 119.227 115.700 0.086 0.000 2.574 116 S HA 0.195 4.666 4.470 0.000 0.000 0.302 116 S C 1.510 176.176 174.600 0.110 0.000 1.270 116 S CA 1.145 59.390 58.200 0.074 0.000 1.040 116 S CB 0.215 63.433 63.200 0.029 0.000 0.767 116 S HN 1.611 nan 8.310 nan 0.000 0.494 117 G N 1.531 110.402 108.800 0.118 0.000 2.205 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 117 G C 0.352 175.382 174.900 0.216 0.000 0.980 117 G CA 0.366 45.557 45.100 0.152 0.000 0.632 117 G HN 0.794 nan 8.290 nan 0.000 0.533 118 S N -1.113 114.703 115.700 0.194 0.000 2.596 118 S HA 0.437 4.907 4.470 0.000 0.000 0.260 118 S C 0.630 175.421 174.600 0.318 0.000 1.336 118 S CA 0.077 58.434 58.200 0.261 0.000 0.993 118 S CB 1.383 64.684 63.200 0.170 0.000 0.923 118 S HN 0.706 nan 8.310 nan 0.000 0.567 119 V N 3.643 123.723 119.914 0.276 0.000 2.334 119 V HA 0.236 4.356 4.120 0.000 0.000 0.267 119 V C -0.182 176.004 176.094 0.153 0.000 1.040 119 V CA -0.397 61.976 62.300 0.123 0.000 0.866 119 V CB 1.205 32.952 31.823 -0.127 0.000 1.019 119 V HN 0.649 nan 8.190 nan 0.000 0.468 120 V N 7.429 127.445 119.914 0.171 0.000 2.529 120 V HA 0.084 4.204 4.120 0.000 0.000 0.292 120 V C 0.235 176.392 176.094 0.105 0.000 1.028 120 V CA -0.139 62.285 62.300 0.207 0.000 1.074 120 V CB 1.254 33.215 31.823 0.230 0.000 0.958 120 V HN 0.539 nan 8.190 nan 0.000 0.481 121 L N 5.620 126.893 121.223 0.085 0.000 2.261 121 L HA 0.359 4.699 4.340 0.000 0.000 0.289 121 L C 0.178 177.041 176.870 -0.012 0.000 1.059 121 L CA 0.002 54.848 54.840 0.010 0.000 0.816 121 L CB 0.885 42.940 42.059 -0.008 0.000 1.191 121 L HN 0.636 nan 8.230 nan 0.000 0.431 122 D N 4.836 125.201 120.400 -0.059 0.000 2.453 122 D HA 0.059 4.699 4.640 0.000 0.000 0.223 122 D C 0.997 177.248 176.300 -0.082 0.000 1.183 122 D CA -0.133 53.800 54.000 -0.111 0.000 0.933 122 D CB 0.668 41.313 40.800 -0.258 0.000 1.038 122 D HN 0.410 nan 8.370 nan 0.000 0.513 123 M N 2.071 121.638 119.600 -0.056 0.000 2.254 123 M HA 0.054 4.534 4.480 0.000 0.000 0.265 123 M C 1.967 178.242 176.300 -0.041 0.000 1.066 123 M CA 0.650 55.922 55.300 -0.047 0.000 1.123 123 M CB -0.721 31.853 32.600 -0.043 0.000 1.388 123 M HN 0.435 nan 8.290 nan 0.000 0.425 124 G N 0.300 109.078 108.800 -0.038 0.000 2.448 124 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 124 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 124 G C 1.719 176.604 174.900 -0.026 0.000 1.135 124 G CA 0.570 45.656 45.100 -0.024 0.000 0.784 124 G HN 0.447 nan 8.290 nan 0.000 0.543 125 K N 0.345 120.717 120.400 -0.047 0.000 2.063 125 K HA -0.108 4.212 4.320 0.000 0.000 0.208 125 K C 1.859 178.444 176.600 -0.025 0.000 1.048 125 K CA 1.533 57.796 56.287 -0.041 0.000 0.928 125 K CB -0.065 32.392 32.500 -0.072 0.000 0.713 125 K HN 0.242 nan 8.250 nan 0.000 0.442 126 N N -0.502 118.180 118.700 -0.029 0.000 2.516 126 N HA 0.073 4.813 4.740 0.000 0.000 0.197 126 N C 0.096 175.598 175.510 -0.014 0.000 1.064 126 N CA 0.260 53.298 53.050 -0.020 0.000 0.866 126 N CB 0.346 38.818 38.487 -0.025 0.000 1.255 126 N HN 0.145 nan 8.380 nan 0.000 0.447 127 M N 1.106 120.695 119.600 -0.018 0.000 2.108 127 M HA 0.234 4.714 4.480 0.000 0.000 0.347 127 M C 0.391 176.682 176.300 -0.015 0.000 1.326 127 M CA 0.341 55.633 55.300 -0.014 0.000 1.126 127 M CB 0.941 33.532 32.600 -0.016 0.000 1.606 127 M HN 0.105 nan 8.290 nan 0.000 0.462 128 N N 1.263 119.956 118.700 -0.012 0.000 2.182 128 N HA 0.101 4.842 4.740 0.000 0.000 0.262 128 N C -0.246 175.254 175.510 -0.017 0.000 1.063 128 N CA -0.152 52.893 53.050 -0.009 0.000 0.787 128 N CB 1.205 39.693 38.487 0.002 0.000 1.699 128 N HN 0.565 nan 8.380 nan 0.000 0.616 129 R N 1.376 121.866 120.500 -0.016 0.000 2.694 129 R HA 0.260 4.600 4.340 0.000 0.000 0.268 129 R C -0.190 176.066 176.300 -0.075 0.000 1.061 129 R CA -0.045 56.040 56.100 -0.024 0.000 1.133 129 R CB 1.097 31.393 30.300 -0.008 0.000 1.020 129 R HN -0.147 nan 8.270 nan 0.000 0.475 130 V N 4.744 124.580 119.914 -0.131 0.000 2.368 130 V HA 0.039 4.159 4.120 0.000 0.000 0.266 130 V C 1.132 177.086 176.094 -0.233 0.000 1.045 130 V CA -0.011 62.128 62.300 -0.268 0.000 0.899 130 V CB 0.886 32.380 31.823 -0.548 0.000 1.006 130 V HN 0.650 nan 8.190 nan 0.000 0.470 131 L N 3.610 124.731 121.223 -0.170 0.000 2.395 131 L HA 0.280 4.620 4.340 0.000 0.000 0.218 131 L C 0.941 177.732 176.870 -0.132 0.000 1.130 131 L CA 0.997 55.774 54.840 -0.105 0.000 0.826 131 L CB -0.031 41.996 42.059 -0.054 0.000 0.941 131 L HN 0.631 nan 8.230 nan 0.000 0.451 132 E N -0.823 119.243 120.200 -0.224 0.000 2.431 132 E HA 0.395 4.745 4.350 0.000 0.000 0.287 132 E C -1.876 174.555 176.600 -0.282 0.000 1.032 132 E CA -0.348 55.927 56.400 -0.208 0.000 0.839 132 E CB 2.593 32.184 29.700 -0.183 0.000 1.218 132 E HN -0.267 nan 8.360 nan 0.000 0.424 133 V N 3.556 123.331 119.914 -0.231 0.000 2.524 133 V HA 0.391 4.511 4.120 0.000 0.000 0.297 133 V C -0.543 175.376 176.094 -0.292 0.000 1.035 133 V CA -0.925 61.228 62.300 -0.246 0.000 0.867 133 V CB 1.783 33.583 31.823 -0.040 0.000 1.004 133 V HN 0.560 nan 8.190 nan 0.000 0.426 134 N N 3.680 122.051 118.700 -0.548 0.000 2.518 134 N HA 0.277 5.017 4.740 0.000 0.000 0.254 134 N C 0.540 175.833 175.510 -0.360 0.000 0.979 134 N CA -0.242 52.502 53.050 -0.510 0.000 0.930 134 N CB 2.249 40.214 38.487 -0.869 0.000 1.152 134 N HN 0.376 nan 8.380 nan 0.000 0.505 135 V N 3.703 123.503 119.914 -0.189 0.000 2.548 135 V HA -0.198 3.922 4.120 0.000 0.000 0.249 135 V C 2.145 178.175 176.094 -0.105 0.000 1.055 135 V CA 1.751 63.973 62.300 -0.129 0.000 1.065 135 V CB -0.447 31.325 31.823 -0.084 0.000 0.681 135 V HN 0.737 nan 8.190 nan 0.000 0.462 136 E N 1.406 121.556 120.200 -0.084 0.000 2.107 136 E HA -0.084 4.266 4.350 0.000 0.000 0.191 136 E C 2.252 178.832 176.600 -0.034 0.000 0.982 136 E CA 1.312 57.683 56.400 -0.049 0.000 0.809 136 E CB -0.649 29.038 29.700 -0.023 0.000 0.756 136 E HN 0.490 nan 8.360 nan 0.000 0.459 137 G N 0.994 109.787 108.800 -0.012 0.000 2.534 137 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 137 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 137 G C 1.022 175.988 174.900 0.109 0.000 1.128 137 G CA 0.255 45.455 45.100 0.167 0.000 0.784 137 G HN 0.565 nan 8.290 nan 0.000 0.542 138 A N -1.769 121.018 122.820 -0.055 0.000 2.745 138 A HA -0.081 4.239 4.320 0.000 0.000 0.296 138 A C 0.259 177.889 177.584 0.077 0.000 1.500 138 A CA 1.585 53.592 52.037 -0.050 0.000 0.766 138 A CB -2.566 16.395 19.000 -0.065 0.000 1.030 138 A HN 1.741 nan 8.150 nan 0.000 0.489 139 Y N -3.200 117.096 120.300 -0.006 0.000 2.805 139 Y HA 0.778 5.328 4.550 0.000 0.000 0.323 139 Y C 0.079 175.962 175.900 -0.028 0.000 1.279 139 Y CA -1.365 56.776 58.100 0.068 0.000 1.103 139 Y CB 0.479 39.039 38.460 0.167 0.000 1.324 139 Y HN 1.275 nan 8.280 nan 0.000 0.498 140 C N -0.012 119.357 119.300 0.115 0.000 3.239 140 C HA 0.900 5.360 4.460 0.000 0.000 0.317 140 C C -1.611 173.354 174.990 -0.042 0.000 1.310 140 C CA -0.962 57.997 59.018 -0.098 0.000 1.371 140 C CB 1.245 28.912 27.740 -0.123 0.000 1.714 140 C HN 0.885 nan 8.230 nan 0.000 0.473 141 V N 2.106 121.907 119.914 -0.189 0.000 2.483 141 V HA 0.735 4.855 4.120 0.000 0.000 0.297 141 V C -0.375 175.598 176.094 -0.202 0.000 1.027 141 V CA -0.287 61.859 62.300 -0.256 0.000 0.855 141 V CB 1.387 32.935 31.823 -0.458 0.000 0.995 141 V HN 0.909 nan 8.190 nan 0.000 0.424 142 V N 4.132 123.952 119.914 -0.157 0.000 2.735 142 V HA 0.494 4.614 4.120 0.000 0.000 0.310 142 V C -0.081 175.963 176.094 -0.082 0.000 1.061 142 V CA -0.522 61.703 62.300 -0.125 0.000 0.913 142 V CB 2.347 34.098 31.823 -0.120 0.000 1.005 142 V HN 0.938 nan 8.190 nan 0.000 0.428 143 E N 4.428 124.589 120.200 -0.065 0.000 2.267 143 E HA 0.363 4.713 4.350 0.000 0.000 0.258 143 E C -1.813 174.762 176.600 -0.042 0.000 1.074 143 E CA -1.818 54.562 56.400 -0.034 0.000 0.915 143 E CB 1.657 31.344 29.700 -0.021 0.000 1.186 143 E HN 0.403 nan 8.360 nan 0.000 0.439 144 P HA -0.076 nan 4.420 nan 0.000 0.222 144 P C 0.718 177.994 177.300 -0.039 0.000 1.147 144 P CA 0.917 63.995 63.100 -0.037 0.000 0.790 144 P CB 0.175 31.856 31.700 -0.033 0.000 0.780 145 G N -0.915 107.865 108.800 -0.033 0.000 3.141 145 G HA2 0.062 4.022 3.960 0.000 0.000 0.218 145 G HA3 0.062 4.022 3.960 0.000 0.000 0.218 145 G C 0.199 175.083 174.900 -0.026 0.000 1.170 145 G CA -0.028 45.058 45.100 -0.023 0.000 0.769 145 G HN 0.143 nan 8.290 nan 0.000 0.546 146 V N 3.262 123.145 119.914 -0.052 0.000 2.276 146 V HA 0.171 4.291 4.120 0.000 0.000 0.249 146 V C 1.205 177.255 176.094 -0.074 0.000 1.160 146 V CA -0.468 61.798 62.300 -0.056 0.000 1.042 146 V CB -0.916 30.852 31.823 -0.091 0.000 1.224 146 V HN 0.408 nan 8.190 nan 0.000 0.496 147 T N 0.990 115.540 114.554 -0.008 0.000 2.788 147 T HA -0.060 4.290 4.350 0.000 0.000 0.333 147 T C 1.025 175.740 174.700 0.024 0.000 1.090 147 T CA 0.436 62.550 62.100 0.025 0.000 1.094 147 T CB 0.401 69.365 68.868 0.161 0.000 0.999 147 T HN 0.383 nan 8.240 nan 0.000 0.549 148 Y N 0.629 121.010 120.300 0.136 0.000 2.081 148 Y HA -0.122 4.428 4.550 0.000 0.000 0.280 148 Y C 2.844 178.831 175.900 0.145 0.000 1.163 148 Y CA 2.360 60.529 58.100 0.116 0.000 1.135 148 Y CB -1.212 37.307 38.460 0.099 0.000 0.970 148 Y HN 0.957 nan 8.280 nan 0.000 0.498 149 H N -0.083 119.159 119.070 0.287 0.000 2.290 149 H HA -0.178 4.378 4.556 0.000 0.000 0.298 149 H C 1.913 177.393 175.328 0.252 0.000 1.087 149 H CA 2.159 58.356 56.048 0.248 0.000 1.291 149 H CB -0.209 29.727 29.762 0.290 0.000 1.369 149 H HN 0.235 nan 8.280 nan 0.000 0.492 150 D N 0.079 120.682 120.400 0.339 0.000 2.106 150 D HA -0.181 4.459 4.640 0.000 0.000 0.191 150 D C 2.318 178.725 176.300 0.179 0.000 0.997 150 D CA 1.252 55.387 54.000 0.226 0.000 0.834 150 D CB -0.624 40.263 40.800 0.145 0.000 0.956 150 D HN 0.276 nan 8.370 nan 0.000 0.448 151 L N 0.937 122.239 121.223 0.132 0.000 2.012 151 L HA -0.193 4.147 4.340 0.000 0.000 0.210 151 L C 2.280 179.242 176.870 0.153 0.000 1.073 151 L CA 1.844 56.739 54.840 0.092 0.000 0.748 151 L CB -0.942 41.141 42.059 0.039 0.000 0.891 151 L HN 0.218 nan 8.230 nan 0.000 0.431 152 H N 0.084 119.182 119.070 0.047 0.000 2.254 152 H HA -0.213 4.344 4.556 0.000 0.000 0.294 152 H C 1.834 177.161 175.328 -0.002 0.000 1.071 152 H CA 2.272 58.307 56.048 -0.022 0.000 1.228 152 H CB -0.218 29.448 29.762 -0.160 0.000 1.358 152 H HN 0.445 nan 8.280 nan 0.000 0.495 153 N N 0.237 118.949 118.700 0.020 0.000 2.184 153 N HA -0.225 4.515 4.740 0.000 0.000 0.190 153 N C 2.003 177.503 175.510 -0.016 0.000 1.011 153 N CA 1.505 54.541 53.050 -0.024 0.000 0.867 153 N CB -0.780 37.784 38.487 0.128 0.000 0.993 153 N HN 0.515 nan 8.380 nan 0.000 0.433 154 Y N 1.931 122.198 120.300 -0.055 0.000 2.163 154 Y HA -0.063 4.488 4.550 0.000 0.000 0.288 154 Y C 2.383 178.232 175.900 -0.084 0.000 1.136 154 Y CA 1.151 59.220 58.100 -0.050 0.000 1.147 154 Y CB -0.538 37.904 38.460 -0.031 0.000 0.987 154 Y HN -0.062 nan 8.280 nan 0.000 0.509 155 L N 0.232 121.560 121.223 0.176 0.000 2.129 155 L HA -0.253 4.087 4.340 0.000 0.000 0.212 155 L C 2.392 179.188 176.870 -0.123 0.000 1.087 155 L CA 1.666 56.534 54.840 0.048 0.000 0.757 155 L CB -0.556 41.504 42.059 0.002 0.000 0.896 155 L HN 0.395 nan 8.230 nan 0.000 0.434 156 E N 0.033 120.113 120.200 -0.198 0.000 2.051 156 E HA -0.117 4.233 4.350 0.000 0.000 0.189 156 E C 2.179 178.679 176.600 -0.167 0.000 0.979 156 E CA 1.234 57.516 56.400 -0.197 0.000 0.803 156 E CB -0.086 29.469 29.700 -0.241 0.000 0.761 156 E HN 0.431 nan 8.360 nan 0.000 0.451 157 A N 1.044 123.746 122.820 -0.196 0.000 2.209 157 A HA -0.078 4.242 4.320 0.000 0.000 0.212 157 A C 1.004 178.440 177.584 -0.246 0.000 1.158 157 A CA 0.771 52.692 52.037 -0.194 0.000 0.742 157 A CB -0.422 18.468 19.000 -0.183 0.000 0.790 157 A HN 0.154 nan 8.150 nan 0.000 0.472 158 N N -0.252 118.270 118.700 -0.296 0.000 2.351 158 N HA 0.118 4.858 4.740 0.000 0.000 0.254 158 N C 0.021 175.445 175.510 -0.144 0.000 1.241 158 N CA -0.258 52.641 53.050 -0.253 0.000 0.883 158 N CB 0.433 38.693 38.487 -0.379 0.000 1.202 158 N HN 0.199 nan 8.380 nan 0.000 0.512 159 N N 0.068 118.697 118.700 -0.118 0.000 2.765 159 N HA -0.189 4.551 4.740 0.000 0.000 0.248 159 N C 0.317 175.799 175.510 -0.047 0.000 1.063 159 N CA 0.697 53.703 53.050 -0.073 0.000 0.862 159 N CB -1.029 37.423 38.487 -0.059 0.000 1.145 159 N HN 0.381 nan 8.380 nan 0.000 0.581 160 L N 0.209 121.404 121.223 -0.047 0.000 2.552 160 L HA 0.066 4.406 4.340 0.000 0.000 0.227 160 L C 2.361 179.246 176.870 0.025 0.000 1.146 160 L CA 0.383 55.216 54.840 -0.011 0.000 0.858 160 L CB -0.195 41.866 42.059 0.002 0.000 0.969 160 L HN 0.149 nan 8.230 nan 0.000 0.451 161 R N 0.892 121.400 120.500 0.013 0.000 2.170 161 R HA -0.174 4.166 4.340 0.000 0.000 0.242 161 R C 0.555 176.956 176.300 0.169 0.000 1.145 161 R CA 1.546 57.680 56.100 0.057 0.000 0.984 161 R CB -0.113 30.179 30.300 -0.013 0.000 0.869 161 R HN 0.471 nan 8.270 nan 0.000 0.455 162 D N -0.496 119.968 120.400 0.107 0.000 2.336 162 D HA 0.031 4.671 4.640 0.000 0.000 0.228 162 D C 0.683 177.010 176.300 0.046 0.000 1.120 162 D CA 0.345 54.413 54.000 0.113 0.000 0.839 162 D CB 0.652 41.490 40.800 0.064 0.000 0.932 162 D HN 0.243 nan 8.370 nan 0.000 0.509 163 K N -0.493 119.932 120.400 0.041 0.000 2.625 163 K HA 0.276 4.596 4.320 0.000 0.000 0.202 163 K C 0.237 176.802 176.600 -0.057 0.000 1.412 163 K CA 0.185 56.452 56.287 -0.033 0.000 0.989 163 K CB 1.223 33.703 32.500 -0.033 0.000 1.682 163 K HN -0.100 nan 8.250 nan 0.000 0.496 164 L N 1.706 122.947 121.223 0.030 0.000 2.325 164 L HA 0.423 4.763 4.340 0.000 0.000 0.281 164 L C -1.218 175.786 176.870 0.223 0.000 1.004 164 L CA -0.880 53.976 54.840 0.026 0.000 0.823 164 L CB 1.147 43.200 42.059 -0.010 0.000 1.236 164 L HN 0.056 nan 8.230 nan 0.000 0.415 165 W N 3.158 124.383 121.300 -0.125 0.000 2.509 165 W HA 0.580 5.240 4.660 0.000 0.000 0.351 165 W C 0.036 176.489 176.519 -0.111 0.000 1.107 165 W CA -0.897 56.384 57.345 -0.107 0.000 1.264 165 W CB 0.938 30.319 29.460 -0.131 0.000 1.312 165 W HN 0.222 nan 8.180 nan 0.000 0.608 166 L N 1.690 123.005 121.223 0.154 0.000 2.469 166 L HA 0.324 4.664 4.340 0.000 0.000 0.253 166 L C 0.019 176.913 176.870 0.040 0.000 1.143 166 L CA -0.371 54.516 54.840 0.079 0.000 0.804 166 L CB 0.787 42.895 42.059 0.083 0.000 1.214 166 L HN 0.269 nan 8.230 nan 0.000 0.476 167 D N 1.046 121.449 120.400 0.006 0.000 2.389 167 D HA 0.336 4.976 4.640 0.000 0.000 0.256 167 D C -1.013 175.228 176.300 -0.098 0.000 1.239 167 D CA -0.221 53.753 54.000 -0.042 0.000 0.925 167 D CB 1.499 42.236 40.800 -0.106 0.000 1.145 167 D HN 0.222 nan 8.370 nan 0.000 0.542 168 V N 2.108 121.936 119.914 -0.143 0.000 2.617 168 V HA 0.740 4.860 4.120 0.000 0.000 0.298 168 V C -2.453 173.479 176.094 -0.270 0.000 1.048 168 V CA -1.663 60.415 62.300 -0.370 0.000 0.964 168 V CB 1.370 32.999 31.823 -0.323 0.000 1.004 168 V HN 0.326 nan 8.190 nan 0.000 0.466 169 P HA 0.383 nan 4.420 nan 0.000 0.284 169 P C -0.199 177.044 177.300 -0.095 0.000 1.287 169 P CA -0.378 62.565 63.100 -0.261 0.000 0.824 169 P CB 0.941 32.487 31.700 -0.257 0.000 1.180 170 D N -0.977 119.470 120.400 0.078 0.000 2.362 170 D HA -0.063 4.577 4.640 0.000 0.000 0.215 170 D C 0.722 176.987 176.300 -0.059 0.000 0.978 170 D CA 1.423 55.465 54.000 0.070 0.000 0.921 170 D CB -0.260 40.624 40.800 0.141 0.000 0.895 170 D HN 0.290 nan 8.370 nan 0.000 0.494 171 L N -2.967 118.195 121.223 -0.102 0.000 2.301 171 L HA 0.594 4.934 4.340 0.000 0.000 0.249 171 L C 1.489 178.226 176.870 -0.222 0.000 1.069 171 L CA -0.980 53.736 54.840 -0.207 0.000 0.865 171 L CB 1.562 43.536 42.059 -0.142 0.000 1.467 171 L HN -0.310 nan 8.230 nan 0.000 0.419 172 G N -1.193 107.360 108.800 -0.413 0.000 3.044 172 G HA2 0.181 4.141 3.960 0.000 0.000 0.223 172 G HA3 0.181 4.141 3.960 0.000 0.000 0.223 172 G C 1.044 176.159 174.900 0.359 0.000 1.123 172 G CA 0.596 45.599 45.100 -0.161 0.000 0.765 172 G HN 0.806 nan 8.290 nan 0.000 0.546 173 G N 1.016 110.150 108.800 0.556 0.000 2.421 173 G HA2 0.241 4.202 3.960 0.000 0.000 0.217 173 G HA3 0.241 4.202 3.960 0.000 0.000 0.217 173 G C 1.133 176.206 174.900 0.288 0.000 1.143 173 G CA 0.548 45.891 45.100 0.406 0.000 0.784 173 G HN 0.596 nan 8.290 nan 0.000 0.541 174 G N 0.365 109.422 108.800 0.428 0.000 2.287 174 G HA2 0.278 4.238 3.960 0.000 0.000 0.235 174 G HA3 0.278 4.238 3.960 0.000 0.000 0.235 174 G C 0.420 175.402 174.900 0.137 0.000 1.258 174 G CA 0.582 45.919 45.100 0.395 0.000 0.884 174 G HN 0.442 nan 8.290 nan 0.000 0.518 175 S N 1.340 117.048 115.700 0.013 0.000 2.533 175 S HA 0.059 4.529 4.470 0.000 0.000 0.282 175 S C 1.660 176.041 174.600 -0.365 0.000 1.304 175 S CA -0.541 57.576 58.200 -0.138 0.000 1.063 175 S CB 1.043 64.212 63.200 -0.052 0.000 0.881 175 S HN 0.501 nan 8.310 nan 0.000 0.493 176 V N 5.408 124.990 119.914 -0.554 0.000 2.453 176 V HA -0.177 3.943 4.120 0.000 0.000 0.252 176 V C 2.036 178.016 176.094 -0.190 0.000 1.068 176 V CA 2.250 64.175 62.300 -0.626 0.000 1.070 176 V CB -0.932 30.666 31.823 -0.375 0.000 0.664 176 V HN 0.899 nan 8.190 nan 0.000 0.461 177 L N 0.254 121.410 121.223 -0.111 0.000 2.362 177 L HA 0.444 4.785 4.340 0.000 0.000 0.204 177 L C 2.268 179.149 176.870 0.017 0.000 1.060 177 L CA 2.131 56.961 54.840 -0.017 0.000 0.827 177 L CB -1.557 40.482 42.059 -0.033 0.000 1.027 177 L HN 0.107 nan 8.230 nan 0.000 0.474 178 G N 0.728 109.522 108.800 -0.011 0.000 2.505 178 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 178 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 178 G C 1.583 176.506 174.900 0.039 0.000 1.145 178 G CA 1.058 46.158 45.100 0.000 0.000 0.761 178 G HN 0.563 nan 8.290 nan 0.000 0.571 179 N N 1.345 120.099 118.700 0.090 0.000 2.142 179 N HA -0.080 4.660 4.740 0.000 0.000 0.186 179 N C 2.574 178.177 175.510 0.155 0.000 1.023 179 N CA 1.467 54.605 53.050 0.147 0.000 0.852 179 N CB -0.312 38.342 38.487 0.279 0.000 0.998 179 N HN 0.259 nan 8.380 nan 0.000 0.424 180 A N 0.983 123.928 122.820 0.209 0.000 1.883 180 A HA -0.125 4.196 4.320 0.000 0.000 0.217 180 A C 2.196 179.972 177.584 0.320 0.000 1.186 180 A CA 2.070 54.287 52.037 0.301 0.000 0.624 180 A CB -1.038 18.121 19.000 0.265 0.000 0.822 180 A HN 0.297 nan 8.150 nan 0.000 0.444 181 V N -3.255 116.766 119.914 0.179 0.000 3.592 181 V HA 0.099 4.219 4.120 0.000 0.000 0.272 181 V C 1.187 177.186 176.094 -0.158 0.000 1.228 181 V CA 1.511 63.809 62.300 -0.004 0.000 1.173 181 V CB -0.423 31.382 31.823 -0.029 0.000 0.873 181 V HN 0.375 nan 8.190 nan 0.000 0.476 182 E N 1.088 121.237 120.200 -0.086 0.000 2.476 182 E HA 0.227 4.577 4.350 0.000 0.000 0.199 182 E C 0.679 177.197 176.600 -0.137 0.000 1.021 182 E CA -0.073 56.230 56.400 -0.162 0.000 0.907 182 E CB 0.214 29.835 29.700 -0.130 0.000 0.974 182 E HN 0.712 nan 8.360 nan 0.000 0.489 183 R N -0.518 119.972 120.500 -0.017 0.000 3.527 183 R HA -0.122 4.218 4.340 0.000 0.000 0.288 183 R C 0.689 177.111 176.300 0.203 0.000 1.146 183 R CA 0.435 56.605 56.100 0.116 0.000 0.778 183 R CB -2.435 27.871 30.300 0.010 0.000 1.289 183 R HN 0.154 nan 8.270 nan 0.000 0.454 184 G N 0.073 108.937 108.800 0.107 0.000 2.716 184 G HA2 0.393 4.353 3.960 0.000 0.000 0.251 184 G HA3 0.393 4.353 3.960 0.000 0.000 0.251 184 G C -0.207 174.562 174.900 -0.217 0.000 1.224 184 G CA -0.168 44.932 45.100 -0.000 0.000 0.891 184 G HN 0.031 nan 8.290 nan 0.000 0.561 185 V N 0.112 119.792 119.914 -0.390 0.000 2.668 185 V HA 0.703 4.823 4.120 0.000 0.000 0.304 185 V C 0.666 176.317 176.094 -0.739 0.000 1.071 185 V CA 0.155 62.157 62.300 -0.496 0.000 0.894 185 V CB 1.643 33.245 31.823 -0.368 0.000 1.008 185 V HN 1.184 nan 8.190 nan 0.000 0.425 186 G N 2.666 111.103 108.800 -0.604 0.000 3.075 186 G HA2 0.583 4.543 3.960 0.000 0.000 0.253 186 G HA3 0.583 4.543 3.960 0.000 0.000 0.253 186 G C -0.957 173.477 174.900 -0.776 0.000 1.353 186 G CA -0.187 44.453 45.100 -0.767 0.000 1.051 186 G HN 0.577 nan 8.290 nan 0.000 0.553 187 Y N -0.372 119.980 120.300 0.086 0.000 2.738 187 Y HA 0.270 4.820 4.550 0.000 0.000 0.249 187 Y C 1.547 177.512 175.900 0.109 0.000 1.157 187 Y CA -0.385 57.754 58.100 0.064 0.000 1.189 187 Y CB -0.157 38.314 38.460 0.018 0.000 1.262 187 Y HN 0.603 nan 8.280 nan 0.000 0.554 188 T N -2.723 111.941 114.554 0.183 0.000 2.833 188 T HA 0.234 4.584 4.350 0.000 0.000 0.292 188 T C -1.850 172.870 174.700 0.032 0.000 1.031 188 T CA -1.845 60.329 62.100 0.123 0.000 0.937 188 T CB 1.097 70.017 68.868 0.087 0.000 1.256 188 T HN -0.208 nan 8.240 nan 0.000 0.551 189 P HA 0.106 nan 4.420 nan 0.000 0.242 189 P C -0.317 177.100 177.300 0.194 0.000 1.197 189 P CA 0.507 63.601 63.100 -0.010 0.000 0.765 189 P CB -0.171 31.445 31.700 -0.141 0.000 0.936 190 Y N -0.718 119.548 120.300 -0.057 0.000 2.781 190 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 190 Y C 1.883 177.777 175.900 -0.010 0.000 1.019 190 Y CA -0.912 57.180 58.100 -0.014 0.000 1.372 190 Y CB -0.542 37.911 38.460 -0.012 0.000 1.260 190 Y HN -0.077 nan 8.280 nan 0.000 0.546 191 G N -0.925 107.961 108.800 0.144 0.000 2.813 191 G HA2 -0.135 3.825 3.960 0.000 0.000 0.209 191 G HA3 -0.135 3.825 3.960 0.000 0.000 0.209 191 G C 0.399 175.423 174.900 0.207 0.000 1.150 191 G CA 0.091 45.276 45.100 0.141 0.000 0.785 191 G HN 0.240 nan 8.290 nan 0.000 0.535 192 D N 0.122 120.610 120.400 0.147 0.000 2.494 192 D HA 0.125 4.765 4.640 0.000 0.000 0.217 192 D C 0.998 177.426 176.300 0.214 0.000 1.153 192 D CA -0.389 53.700 54.000 0.149 0.000 0.954 192 D CB -0.117 40.735 40.800 0.087 0.000 1.034 192 D HN 0.404 nan 8.370 nan 0.000 0.518 193 H N 2.057 121.174 119.070 0.078 0.000 2.319 193 H HA -0.175 4.381 4.556 0.000 0.000 0.299 193 H C 1.826 177.213 175.328 0.099 0.000 1.092 193 H CA 0.988 57.098 56.048 0.104 0.000 1.302 193 H CB 0.168 30.018 29.762 0.148 0.000 1.373 193 H HN 0.599 nan 8.280 nan 0.000 0.497 194 W N 1.695 123.099 121.300 0.172 0.000 2.333 194 W HA -0.208 4.452 4.660 0.000 0.000 0.316 194 W C 1.647 178.258 176.519 0.153 0.000 1.215 194 W CA 0.880 58.304 57.345 0.132 0.000 1.278 194 W CB -0.192 29.321 29.460 0.089 0.000 1.154 194 W HN 0.121 nan 8.180 nan 0.000 0.486 195 M N 0.696 120.229 119.600 -0.111 0.000 2.706 195 M HA -0.190 4.290 4.480 0.000 0.000 0.253 195 M C 1.271 177.280 176.300 -0.485 0.000 1.063 195 M CA 1.162 56.302 55.300 -0.267 0.000 1.067 195 M CB -0.910 31.661 32.600 -0.049 0.000 1.423 195 M HN 0.093 nan 8.290 nan 0.000 0.530 196 M N -1.509 117.817 119.600 -0.457 0.000 2.371 196 M HA 0.080 4.560 4.480 0.000 0.000 0.246 196 M C 0.406 176.142 176.300 -0.940 0.000 1.103 196 M CA 0.087 55.035 55.300 -0.587 0.000 1.010 196 M CB -1.319 31.192 32.600 -0.148 0.000 1.457 196 M HN 0.289 nan 8.290 nan 0.000 0.486 197 H N -0.667 117.880 119.070 -0.872 0.000 2.732 197 H HA 0.473 5.029 4.556 0.000 0.000 0.351 197 H C -0.482 174.269 175.328 -0.963 0.000 1.090 197 H CA -0.238 55.324 56.048 -0.811 0.000 1.431 197 H CB 0.764 30.023 29.762 -0.840 0.000 1.447 197 H HN 0.008 nan 8.280 nan 0.000 0.582 198 S N 2.930 118.181 115.700 -0.748 0.000 2.575 198 S HA 0.536 5.006 4.470 0.000 0.000 0.278 198 S C -0.359 174.107 174.600 -0.223 0.000 1.139 198 S CA -0.068 57.813 58.200 -0.532 0.000 0.954 198 S CB 0.341 63.336 63.200 -0.340 0.000 1.054 198 S HN 1.767 nan 8.310 nan 0.000 0.483 199 G N 4.860 113.597 108.800 -0.105 0.000 3.038 199 G HA2 -0.130 3.830 3.960 0.000 0.000 0.241 199 G HA3 -0.130 3.830 3.960 0.000 0.000 0.241 199 G C -0.447 174.472 174.900 0.032 0.000 0.968 199 G CA 0.299 45.363 45.100 -0.060 0.000 0.949 199 G HN 1.203 nan 8.290 nan 0.000 0.394 200 M N 0.461 120.126 119.600 0.109 0.000 2.578 200 M HA 0.846 5.326 4.480 0.000 0.000 0.321 200 M C -0.061 176.341 176.300 0.170 0.000 1.182 200 M CA -1.069 54.281 55.300 0.084 0.000 0.965 200 M CB 2.251 34.807 32.600 -0.074 0.000 1.694 200 M HN 0.400 nan 8.290 nan 0.000 0.461 201 E N 1.318 121.640 120.200 0.204 0.000 2.212 201 E HA 0.763 5.113 4.350 0.000 0.000 0.270 201 E C -1.778 174.794 176.600 -0.047 0.000 0.956 201 E CA -0.961 55.496 56.400 0.095 0.000 0.825 201 E CB 2.065 31.887 29.700 0.204 0.000 1.167 201 E HN 0.670 nan 8.360 nan 0.000 0.400 202 V N 2.509 122.368 119.914 -0.091 0.000 2.852 202 V HA 0.172 4.292 4.120 0.000 0.000 0.300 202 V C -0.805 175.260 176.094 -0.049 0.000 1.205 202 V CA -1.044 61.191 62.300 -0.108 0.000 0.940 202 V CB 1.669 33.341 31.823 -0.250 0.000 1.047 202 V HN 0.504 nan 8.190 nan 0.000 0.429 203 V N 5.566 125.468 119.914 -0.020 0.000 2.385 203 V HA 0.363 4.483 4.120 0.000 0.000 0.269 203 V C 0.408 176.515 176.094 0.021 0.000 1.043 203 V CA -0.118 62.179 62.300 -0.005 0.000 0.906 203 V CB 1.110 32.929 31.823 -0.008 0.000 0.995 203 V HN 0.657 nan 8.190 nan 0.000 0.467 204 L N 3.980 125.223 121.223 0.032 0.000 2.475 204 L HA 0.273 4.613 4.340 0.000 0.000 0.250 204 L C 1.914 178.800 176.870 0.027 0.000 1.224 204 L CA 0.280 55.152 54.840 0.052 0.000 0.821 204 L CB 0.138 42.228 42.059 0.053 0.000 1.141 204 L HN 0.696 nan 8.230 nan 0.000 0.494 205 A N 1.308 124.138 122.820 0.017 0.000 1.858 205 A HA -0.210 4.110 4.320 0.000 0.000 0.216 205 A C 1.875 179.471 177.584 0.019 0.000 1.190 205 A CA 1.802 53.845 52.037 0.010 0.000 0.617 205 A CB -0.934 18.063 19.000 -0.005 0.000 0.827 205 A HN 0.977 nan 8.150 nan 0.000 0.443 206 N N -0.246 118.463 118.700 0.015 0.000 2.334 206 N HA 0.018 4.758 4.740 0.000 0.000 0.187 206 N C 1.146 176.667 175.510 0.017 0.000 1.016 206 N CA 2.135 55.195 53.050 0.016 0.000 0.879 206 N CB -0.960 37.534 38.487 0.011 0.000 0.965 206 N HN 1.220 nan 8.380 nan 0.000 0.438 207 G N -1.040 107.770 108.800 0.016 0.000 2.157 207 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 207 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 207 G C -0.468 174.434 174.900 0.004 0.000 0.982 207 G CA 0.161 45.268 45.100 0.011 0.000 0.650 207 G HN 0.547 nan 8.290 nan 0.000 0.527 208 E N -0.266 119.936 120.200 0.004 0.000 2.343 208 E HA 0.560 4.910 4.350 0.000 0.000 0.269 208 E C 0.289 176.884 176.600 -0.008 0.000 1.047 208 E CA -0.558 55.841 56.400 -0.003 0.000 0.874 208 E CB 1.251 30.951 29.700 0.000 0.000 1.033 208 E HN 0.224 nan 8.360 nan 0.000 0.409 209 L N 3.856 125.066 121.223 -0.023 0.000 2.292 209 L HA 0.427 4.768 4.340 0.000 0.000 0.284 209 L C -0.739 176.100 176.870 -0.052 0.000 1.065 209 L CA -0.425 54.392 54.840 -0.039 0.000 0.806 209 L CB 0.746 42.773 42.059 -0.053 0.000 1.175 209 L HN 0.404 nan 8.230 nan 0.000 0.431 210 L N 4.801 125.985 121.223 -0.065 0.000 2.408 210 L HA 0.567 4.907 4.340 0.000 0.000 0.268 210 L C -1.027 175.771 176.870 -0.121 0.000 0.986 210 L CA -0.572 54.222 54.840 -0.077 0.000 0.820 210 L CB 1.698 43.732 42.059 -0.041 0.000 1.303 210 L HN 0.574 nan 8.230 nan 0.000 0.411 211 R N 2.472 122.892 120.500 -0.134 0.000 2.513 211 R HA 0.459 4.799 4.340 0.000 0.000 0.301 211 R C -0.717 175.545 176.300 -0.063 0.000 0.968 211 R CA -0.635 55.374 56.100 -0.152 0.000 0.872 211 R CB 2.068 32.134 30.300 -0.390 0.000 1.177 211 R HN 0.735 nan 8.270 nan 0.000 0.444 212 T N -1.149 113.408 114.554 0.005 0.000 2.897 212 T HA 0.643 4.993 4.350 0.000 0.000 0.278 212 T C 0.957 175.709 174.700 0.087 0.000 0.981 212 T CA 0.165 62.292 62.100 0.045 0.000 0.973 212 T CB 1.657 70.546 68.868 0.034 0.000 1.092 212 T HN 0.773 nan 8.240 nan 0.000 0.543 213 G N 1.086 109.956 108.800 0.117 0.000 2.574 213 G HA2 -0.276 3.684 3.960 0.000 0.000 0.282 213 G HA3 -0.276 3.684 3.960 0.000 0.000 0.282 213 G C 0.787 175.722 174.900 0.058 0.000 1.257 213 G CA 0.322 45.462 45.100 0.066 0.000 0.956 213 G HN 0.777 nan 8.290 nan 0.000 0.560 214 M N 1.543 121.169 119.600 0.045 0.000 2.337 214 M HA -0.059 4.421 4.480 0.000 0.000 0.261 214 M C 2.762 179.099 176.300 0.062 0.000 1.067 214 M CA 1.888 57.239 55.300 0.085 0.000 1.074 214 M CB -1.728 30.935 32.600 0.106 0.000 1.395 214 M HN 1.031 nan 8.290 nan 0.000 0.431 215 G N -1.195 107.644 108.800 0.064 0.000 2.615 215 G HA2 0.042 4.002 3.960 0.000 0.000 0.213 215 G HA3 0.042 4.002 3.960 0.000 0.000 0.213 215 G C 1.417 176.275 174.900 -0.070 0.000 1.135 215 G CA 0.945 46.076 45.100 0.052 0.000 0.772 215 G HN 0.585 nan 8.290 nan 0.000 0.542 216 A N -0.621 122.192 122.820 -0.011 0.000 2.063 216 A HA 0.425 4.745 4.320 0.000 0.000 0.211 216 A C 1.068 178.646 177.584 -0.010 0.000 1.177 216 A CA -0.182 51.845 52.037 -0.017 0.000 0.759 216 A CB 0.117 19.137 19.000 0.033 0.000 0.857 216 A HN 0.302 nan 8.150 nan 0.000 0.468 217 L N 2.867 124.098 121.223 0.014 0.000 2.369 217 L HA 0.272 4.612 4.340 0.000 0.000 0.279 217 L C -2.359 174.505 176.870 -0.011 0.000 1.108 217 L CA -1.457 53.389 54.840 0.011 0.000 0.852 217 L CB 1.121 43.202 42.059 0.036 0.000 1.169 217 L HN 0.129 nan 8.230 nan 0.000 0.452 218 P HA 0.099 nan 4.420 nan 0.000 0.276 218 P C -1.001 176.289 177.300 -0.016 0.000 1.252 218 P CA -0.607 62.463 63.100 -0.050 0.000 0.802 218 P CB 0.997 32.666 31.700 -0.051 0.000 1.035 219 D N 1.116 121.507 120.400 -0.014 0.000 2.383 219 D HA 0.212 4.852 4.640 0.000 0.000 0.252 219 D C -1.940 174.364 176.300 0.006 0.000 1.166 219 D CA -1.602 52.410 54.000 0.019 0.000 0.879 219 D CB -0.668 40.157 40.800 0.041 0.000 1.164 219 D HN 0.110 nan 8.370 nan 0.000 0.462 220 P HA -0.013 nan 4.420 nan 0.000 0.265 220 P C -0.400 176.904 177.300 0.006 0.000 1.187 220 P CA 0.040 63.144 63.100 0.006 0.000 0.766 220 P CB 0.352 32.058 31.700 0.010 0.000 0.820 221 K N 3.706 124.107 120.400 0.001 0.000 2.511 221 K HA 0.033 4.354 4.320 0.000 0.000 0.280 221 K C 0.573 177.177 176.600 0.005 0.000 1.008 221 K CA 0.653 56.941 56.287 0.001 0.000 1.050 221 K CB 0.133 32.631 32.500 -0.002 0.000 0.889 221 K HN 0.603 nan 8.250 nan 0.000 0.484 222 R N 1.656 122.161 120.500 0.007 0.000 2.739 222 R HA 0.322 4.662 4.340 0.000 0.000 0.271 222 R C -2.530 173.774 176.300 0.008 0.000 1.010 222 R CA -1.595 54.510 56.100 0.009 0.000 0.897 222 R CB 0.467 30.775 30.300 0.013 0.000 1.236 222 R HN 0.090 nan 8.270 nan 0.000 0.466 223 P HA -0.244 nan 4.420 nan 0.000 0.216 223 P C 0.154 177.458 177.300 0.008 0.000 1.167 223 P CA 1.515 64.619 63.100 0.006 0.000 0.914 223 P CB 0.096 31.800 31.700 0.006 0.000 0.793 224 E N -1.403 118.804 120.200 0.011 0.000 2.501 224 E HA -0.089 4.261 4.350 0.000 0.000 0.203 224 E C 1.209 177.818 176.600 0.016 0.000 1.072 224 E CA 1.513 57.922 56.400 0.014 0.000 0.885 224 E CB -0.966 28.744 29.700 0.017 0.000 0.813 224 E HN 0.495 nan 8.360 nan 0.000 0.556 225 T N -4.573 109.989 114.554 0.013 0.000 3.080 225 T HA 0.210 4.560 4.350 0.000 0.000 0.280 225 T C 0.467 175.169 174.700 0.004 0.000 0.926 225 T CA -0.635 61.472 62.100 0.012 0.000 0.883 225 T CB 0.013 68.891 68.868 0.017 0.000 1.194 225 T HN -0.160 nan 8.240 nan 0.000 0.541 226 M N 2.759 122.360 119.600 0.002 0.000 2.301 226 M HA 0.328 4.808 4.480 0.000 0.000 0.404 226 M C 1.666 177.965 176.300 -0.002 0.000 1.497 226 M CA 1.108 56.407 55.300 -0.001 0.000 0.867 226 M CB -1.228 31.372 32.600 -0.000 0.000 2.037 226 M HN 0.780 nan 8.290 nan 0.000 0.496 227 G N 2.994 111.790 108.800 -0.006 0.000 2.175 227 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 227 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 227 G C 0.106 175.001 174.900 -0.007 0.000 0.982 227 G CA -0.078 45.018 45.100 -0.007 0.000 0.641 227 G HN 0.623 nan 8.290 nan 0.000 0.527 228 L N 1.253 122.471 121.223 -0.007 0.000 2.490 228 L HA 0.238 4.578 4.340 0.000 0.000 0.274 228 L C 1.229 178.090 176.870 -0.016 0.000 1.201 228 L CA -0.061 54.775 54.840 -0.007 0.000 0.869 228 L CB 0.400 42.457 42.059 -0.003 0.000 1.123 228 L HN 0.092 nan 8.230 nan 0.000 0.484 229 K N 4.229 124.620 120.400 -0.015 0.000 2.485 229 K HA -0.026 4.294 4.320 0.000 0.000 0.277 229 K C -1.478 175.102 176.600 -0.034 0.000 0.990 229 K CA -1.102 55.172 56.287 -0.022 0.000 0.994 229 K CB 0.360 32.851 32.500 -0.016 0.000 0.906 229 K HN 0.305 nan 8.250 nan 0.000 0.488 230 P HA -0.274 nan 4.420 nan 0.000 0.217 230 P C 0.444 177.693 177.300 -0.085 0.000 1.158 230 P CA 1.636 64.691 63.100 -0.076 0.000 0.887 230 P CB 0.166 31.822 31.700 -0.073 0.000 0.792 231 E N -0.110 120.059 120.200 -0.052 0.000 2.068 231 E HA -0.220 4.130 4.350 0.000 0.000 0.207 231 E C 1.176 177.775 176.600 -0.001 0.000 1.032 231 E CA 1.722 58.107 56.400 -0.024 0.000 0.839 231 E CB -1.179 28.519 29.700 -0.003 0.000 0.758 231 E HN 0.380 nan 8.360 nan 0.000 0.457 232 D N 0.671 121.073 120.400 0.003 0.000 2.323 232 D HA -0.001 4.639 4.640 0.000 0.000 0.239 232 D C -0.100 176.212 176.300 0.020 0.000 1.129 232 D CA 0.283 54.300 54.000 0.027 0.000 0.865 232 D CB -0.063 40.750 40.800 0.022 0.000 0.913 232 D HN 0.252 nan 8.370 nan 0.000 0.517 233 Q N 1.346 121.131 119.800 -0.025 0.000 2.259 233 Q HA 0.250 4.590 4.340 0.000 0.000 0.246 233 Q C -2.109 173.877 176.000 -0.023 0.000 0.920 233 Q CA -1.557 54.221 55.803 -0.042 0.000 0.895 233 Q CB 1.499 30.175 28.738 -0.103 0.000 1.220 233 Q HN 0.024 nan 8.270 nan 0.000 0.439 234 P HA 0.131 nan 4.420 nan 0.000 0.279 234 P C -1.287 176.085 177.300 0.120 0.000 1.282 234 P CA -0.316 62.897 63.100 0.189 0.000 0.788 234 P CB 0.527 32.327 31.700 0.166 0.000 1.139 235 W N -0.364 120.994 121.300 0.097 0.000 2.516 235 W HA 0.442 5.102 4.660 0.000 0.000 0.343 235 W C 0.949 177.515 176.519 0.077 0.000 1.094 235 W CA -0.161 57.242 57.345 0.098 0.000 1.250 235 W CB 0.363 29.956 29.460 0.221 0.000 1.308 235 W HN 0.307 nan 8.180 nan 0.000 0.588 236 S N 1.113 116.947 115.700 0.224 0.000 2.645 236 S HA 0.230 4.700 4.470 0.000 0.000 0.266 236 S C 1.104 175.802 174.600 0.165 0.000 1.258 236 S CA -0.377 57.908 58.200 0.142 0.000 0.990 236 S CB 1.090 64.337 63.200 0.077 0.000 0.967 236 S HN 0.588 nan 8.310 nan 0.000 0.556 237 K N 0.557 121.028 120.400 0.119 0.000 2.032 237 K HA -0.058 4.262 4.320 0.000 0.000 0.209 237 K C 1.277 177.941 176.600 0.108 0.000 1.048 237 K CA 1.387 57.745 56.287 0.118 0.000 0.927 237 K CB -0.634 31.915 32.500 0.081 0.000 0.712 237 K HN 0.579 nan 8.250 nan 0.000 0.441 238 I N 1.339 121.959 120.570 0.084 0.000 3.749 238 I HA 0.126 4.296 4.170 0.000 0.000 0.314 238 I C 1.983 178.136 176.117 0.059 0.000 1.267 238 I CA 0.161 61.505 61.300 0.073 0.000 1.169 238 I CB -1.246 36.801 38.000 0.079 0.000 1.009 238 I HN 0.183 nan 8.210 nan 0.000 0.444 239 A N 1.104 123.947 122.820 0.038 0.000 1.908 239 A HA -0.192 4.128 4.320 0.000 0.000 0.218 239 A C 1.322 178.665 177.584 -0.403 0.000 1.181 239 A CA 1.557 53.532 52.037 -0.104 0.000 0.627 239 A CB -0.812 18.190 19.000 0.003 0.000 0.818 239 A HN 0.585 nan 8.150 nan 0.000 0.445 240 H N -1.611 117.333 119.070 -0.211 0.000 2.490 240 H HA 0.553 5.109 4.556 0.000 0.000 0.285 240 H C 0.462 175.692 175.328 -0.163 0.000 1.127 240 H CA -0.080 55.753 56.048 -0.357 0.000 0.993 240 H CB 0.166 29.368 29.762 -0.933 0.000 1.653 240 H HN 0.351 nan 8.280 nan 0.000 0.557 241 L N -1.217 120.058 121.223 0.087 0.000 2.902 241 L HA 0.270 4.610 4.340 0.000 0.000 0.254 241 L C -0.491 176.533 176.870 0.256 0.000 1.115 241 L CA 0.000 54.904 54.840 0.107 0.000 0.947 241 L CB 0.991 43.048 42.059 -0.005 0.000 1.369 241 L HN 0.130 nan 8.230 nan 0.000 0.538 242 F N 2.751 122.723 119.950 0.036 0.000 2.659 242 F HA 0.493 5.020 4.527 0.000 0.000 0.342 242 F C -2.032 173.686 175.800 -0.137 0.000 1.168 242 F CA -2.754 55.209 58.000 -0.063 0.000 1.003 242 F CB 1.602 40.547 39.000 -0.091 0.000 1.267 242 F HN -0.256 nan 8.300 nan 0.000 0.463 243 P HA -0.265 nan 4.420 nan 0.000 0.216 243 P C 1.069 177.954 177.300 -0.692 0.000 1.154 243 P CA 1.796 64.503 63.100 -0.656 0.000 0.865 243 P CB 0.073 31.299 31.700 -0.791 0.000 0.789 244 Y N -0.194 119.300 120.300 -1.343 0.000 2.395 244 Y HA 0.141 4.691 4.550 0.000 0.000 0.293 244 Y C 2.340 177.889 175.900 -0.584 0.000 1.123 244 Y CA 0.128 57.479 58.100 -1.249 0.000 1.227 244 Y CB -1.494 36.179 38.460 -1.311 0.000 1.012 244 Y HN 0.070 nan 8.280 nan 0.000 0.552 245 G N 0.813 109.504 108.800 -0.182 0.000 2.627 245 G HA2 -0.353 3.607 3.960 0.000 0.000 0.312 245 G HA3 -0.353 3.607 3.960 0.000 0.000 0.312 245 G C -0.437 174.632 174.900 0.282 0.000 1.299 245 G CA 0.646 45.827 45.100 0.135 0.000 0.989 245 G HN 0.380 nan 8.290 nan 0.000 0.547 246 F N 0.595 120.599 119.950 0.091 0.000 2.578 246 F HA 0.624 5.152 4.527 0.000 0.000 0.311 246 F C 0.616 176.453 175.800 0.063 0.000 1.094 246 F CA 1.369 59.422 58.000 0.088 0.000 0.923 246 F CB 1.527 40.578 39.000 0.085 0.000 1.230 246 F HN 2.295 nan 8.300 nan 0.000 0.450 247 G N 4.012 112.247 108.800 -0.941 0.000 2.548 247 G HA2 -0.024 3.936 3.960 0.000 0.000 0.208 247 G HA3 -0.024 3.936 3.960 0.000 0.000 0.208 247 G C -3.017 171.734 174.900 -0.248 0.000 1.308 247 G CA -0.746 43.996 45.100 -0.596 0.000 0.924 247 G HN 0.672 nan 8.290 nan 0.000 0.540 248 P HA 0.433 nan 4.420 nan 0.000 0.276 248 P C -0.931 176.421 177.300 0.086 0.000 1.243 248 P CA -0.297 62.790 63.100 -0.021 0.000 0.768 248 P CB 0.519 32.217 31.700 -0.004 0.000 0.856 249 Y N 4.875 125.140 120.300 -0.059 0.000 2.556 249 Y HA 0.186 4.736 4.550 0.000 0.000 0.352 249 Y C 1.195 177.134 175.900 0.064 0.000 1.006 249 Y CA -1.265 56.827 58.100 -0.013 0.000 1.277 249 Y CB -0.118 38.292 38.460 -0.083 0.000 1.136 249 Y HN 0.394 nan 8.280 nan 0.000 0.523 250 I N 0.466 121.119 120.570 0.139 0.000 3.603 250 I HA 0.054 4.224 4.170 0.000 0.000 0.297 250 I C 0.873 177.070 176.117 0.133 0.000 1.269 250 I CA 0.460 61.817 61.300 0.094 0.000 1.361 250 I CB 0.143 38.255 38.000 0.187 0.000 1.063 250 I HN 0.281 nan 8.210 nan 0.000 0.448 251 D N 3.006 123.428 120.400 0.036 0.000 2.127 251 D HA -0.203 4.437 4.640 0.000 0.000 0.190 251 D C 2.369 178.852 176.300 0.304 0.000 1.000 251 D CA 2.284 56.398 54.000 0.189 0.000 0.839 251 D CB -0.771 40.125 40.800 0.160 0.000 0.955 251 D HN 0.502 nan 8.370 nan 0.000 0.446 252 G N 0.772 109.634 108.800 0.103 0.000 2.550 252 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 252 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 252 G C 1.524 176.305 174.900 -0.198 0.000 1.113 252 G CA 0.612 45.686 45.100 -0.044 0.000 0.748 252 G HN 0.291 nan 8.290 nan 0.000 0.585 253 L N -1.040 120.082 121.223 -0.168 0.000 2.357 253 L HA -0.086 4.254 4.340 0.000 0.000 0.220 253 L C 1.942 178.449 176.870 -0.606 0.000 1.123 253 L CA 0.973 55.562 54.840 -0.419 0.000 0.782 253 L CB -0.273 41.432 42.059 -0.590 0.000 0.910 253 L HN 0.291 nan 8.230 nan 0.000 0.442 254 F N -1.496 118.303 119.950 -0.251 0.000 2.678 254 F HA 0.084 4.611 4.527 0.000 0.000 0.305 254 F C 1.422 176.992 175.800 -0.384 0.000 1.090 254 F CA -0.417 57.434 58.000 -0.248 0.000 1.272 254 F CB 0.205 39.125 39.000 -0.133 0.000 1.060 254 F HN -0.063 nan 8.300 nan 0.000 0.576 255 S N 0.082 115.489 115.700 -0.487 0.000 2.508 255 S HA 0.258 4.728 4.470 0.000 0.000 0.284 255 S C 0.342 174.673 174.600 -0.449 0.000 1.192 255 S CA -0.428 57.398 58.200 -0.624 0.000 1.070 255 S CB 1.303 63.807 63.200 -1.160 0.000 1.004 255 S HN 0.392 nan 8.310 nan 0.000 0.493 256 Q N 0.382 119.957 119.800 -0.374 0.000 2.435 256 Q HA -0.206 4.134 4.340 0.000 0.000 0.286 256 Q C -0.056 175.761 176.000 -0.305 0.000 1.229 256 Q CA 1.056 56.663 55.803 -0.326 0.000 0.884 256 Q CB -2.246 26.299 28.738 -0.322 0.000 1.245 256 Q HN 1.045 nan 8.270 nan 0.000 0.488 257 S N -0.711 114.799 115.700 -0.317 0.000 2.697 257 S HA 0.658 5.128 4.470 0.000 0.000 0.289 257 S C -0.264 174.146 174.600 -0.316 0.000 1.149 257 S CA -0.499 57.510 58.200 -0.319 0.000 0.850 257 S CB 1.399 64.388 63.200 -0.351 0.000 1.151 257 S HN 0.304 nan 8.310 nan 0.000 0.491 258 N N -0.245 118.267 118.700 -0.312 0.000 2.610 258 N HA 0.287 5.027 4.740 0.000 0.000 0.309 258 N C 0.141 175.501 175.510 -0.249 0.000 1.536 258 N CA -0.561 52.317 53.050 -0.286 0.000 0.954 258 N CB 0.190 38.501 38.487 -0.294 0.000 1.310 258 N HN 0.502 nan 8.380 nan 0.000 0.502 259 M N -0.962 118.474 119.600 -0.272 0.000 2.514 259 M HA 0.359 4.839 4.480 0.000 0.000 0.258 259 M C 0.605 176.829 176.300 -0.127 0.000 1.159 259 M CA 0.280 55.403 55.300 -0.294 0.000 1.116 259 M CB 0.346 32.605 32.600 -0.569 0.000 1.333 259 M HN 0.414 nan 8.290 nan 0.000 0.487 260 G N 0.397 109.199 108.800 0.002 0.000 2.649 260 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 260 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 260 G C -1.592 173.331 174.900 0.039 0.000 1.426 260 G CA -0.700 44.472 45.100 0.121 0.000 0.794 260 G HN 0.092 nan 8.290 nan 0.000 0.483 261 I N 0.771 121.349 120.570 0.014 0.000 2.336 261 I HA 0.348 4.518 4.170 0.000 0.000 0.292 261 I C -0.127 175.976 176.117 -0.023 0.000 0.991 261 I CA -0.915 60.367 61.300 -0.031 0.000 1.227 261 I CB 1.934 39.912 38.000 -0.037 0.000 1.366 261 I HN 0.083 nan 8.210 nan 0.000 0.466 262 V N 5.169 125.061 119.914 -0.037 0.000 2.406 262 V HA 0.145 4.265 4.120 0.000 0.000 0.272 262 V C 1.110 177.188 176.094 -0.026 0.000 1.043 262 V CA -0.104 62.172 62.300 -0.040 0.000 0.915 262 V CB 1.078 32.879 31.823 -0.037 0.000 0.988 262 V HN 0.950 nan 8.190 nan 0.000 0.466 263 T N 1.666 116.215 114.554 -0.008 0.000 3.023 263 T HA 0.315 4.665 4.350 0.000 0.000 0.249 263 T C 0.544 175.266 174.700 0.037 0.000 1.050 263 T CA 0.239 62.346 62.100 0.011 0.000 1.088 263 T CB 0.313 69.194 68.868 0.021 0.000 0.946 263 T HN 0.530 nan 8.240 nan 0.000 0.480 264 K N -0.320 120.118 120.400 0.063 0.000 2.522 264 K HA 0.780 5.100 4.320 0.000 0.000 0.275 264 K C -1.932 174.691 176.600 0.039 0.000 1.006 264 K CA -0.941 55.392 56.287 0.077 0.000 0.890 264 K CB 2.725 35.358 32.500 0.221 0.000 1.475 264 K HN 0.233 nan 8.250 nan 0.000 0.441 265 I N -1.043 119.506 120.570 -0.034 0.000 2.763 265 I HA 0.424 4.594 4.170 0.000 0.000 0.292 265 I C -1.660 174.388 176.117 -0.115 0.000 1.610 265 I CA -0.239 61.022 61.300 -0.065 0.000 1.002 265 I CB 2.119 40.097 38.000 -0.036 0.000 1.416 265 I HN 0.619 nan 8.210 nan 0.000 0.479 266 G N 7.206 115.958 108.800 -0.080 0.000 2.384 266 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 266 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 266 G C -1.100 173.767 174.900 -0.055 0.000 1.160 266 G CA -0.314 44.776 45.100 -0.017 0.000 0.936 266 G HN 0.329 nan 8.290 nan 0.000 0.455 267 I N 2.556 123.128 120.570 0.002 0.000 2.378 267 I HA 0.320 4.490 4.170 0.000 0.000 0.291 267 I C -0.385 175.875 176.117 0.238 0.000 0.992 267 I CA -1.991 59.315 61.300 0.010 0.000 1.154 267 I CB 1.283 39.287 38.000 0.008 0.000 1.315 267 I HN 0.428 nan 8.210 nan 0.000 0.448 268 W N 6.878 128.220 121.300 0.069 0.000 2.385 268 W HA 0.115 4.776 4.660 0.000 0.000 0.336 268 W C -0.039 176.597 176.519 0.195 0.000 1.351 268 W CA -0.305 57.138 57.345 0.162 0.000 1.295 268 W CB -0.419 29.111 29.460 0.117 0.000 1.239 268 W HN 0.240 nan 8.180 nan 0.000 0.565 269 L N 5.276 126.681 121.223 0.303 0.000 2.329 269 L HA 0.451 4.791 4.340 0.000 0.000 0.279 269 L C 0.403 177.171 176.870 -0.169 0.000 1.014 269 L CA -0.974 53.907 54.840 0.068 0.000 0.814 269 L CB 1.536 43.607 42.059 0.019 0.000 1.257 269 L HN 0.290 nan 8.230 nan 0.000 0.424 270 M N 4.732 123.994 119.600 -0.564 0.000 2.185 270 M HA 0.367 4.848 4.480 0.000 0.000 0.357 270 M C -2.431 173.600 176.300 -0.448 0.000 1.260 270 M CA -1.367 53.385 55.300 -0.914 0.000 1.124 270 M CB 1.468 33.302 32.600 -1.276 0.000 1.600 270 M HN 0.192 nan 8.290 nan 0.000 0.467 271 P HA 0.051 nan 4.420 nan 0.000 0.275 271 P C -0.895 176.086 177.300 -0.531 0.000 1.227 271 P CA -0.262 62.640 63.100 -0.331 0.000 0.781 271 P CB 0.325 31.885 31.700 -0.233 0.000 0.906 272 N N 4.477 122.772 118.700 -0.674 0.000 2.034 272 N HA -0.117 4.623 4.740 0.000 0.000 0.293 272 N C -1.209 173.933 175.510 -0.613 0.000 1.336 272 N CA -0.245 52.229 53.050 -0.960 0.000 0.819 272 N CB 0.229 38.425 38.487 -0.484 0.000 1.071 272 N HN 0.288 nan 8.380 nan 0.000 0.495 273 P HA 0.036 nan 4.420 nan 0.000 0.249 273 P C 0.592 177.783 177.300 -0.182 0.000 1.229 273 P CA 0.839 63.739 63.100 -0.333 0.000 0.788 273 P CB 0.277 31.835 31.700 -0.237 0.000 1.072 274 R N -2.100 118.287 120.500 -0.189 0.000 3.653 274 R HA -0.035 4.305 4.340 0.000 0.000 0.485 274 R C 0.618 176.906 176.300 -0.020 0.000 0.840 274 R CA 1.274 57.325 56.100 -0.081 0.000 1.409 274 R CB -2.808 nan 30.300 nan 0.000 2.089 274 R HN 0.725 nan 8.270 nan 0.000 0.482 275 G N -2.250 106.550 108.800 -0.000 0.000 2.667 275 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 275 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 275 G C -1.739 173.245 174.900 0.142 0.000 1.467 275 G CA 0.188 45.325 45.100 0.061 0.000 0.852 275 G HN 1.551 nan 8.290 nan 0.000 0.521 276 Y N 0.794 121.069 120.300 -0.042 0.000 2.441 276 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 276 Y C -1.107 174.677 175.900 -0.194 0.000 1.061 276 Y CA -1.442 56.591 58.100 -0.111 0.000 1.032 276 Y CB 2.664 41.176 38.460 0.088 0.000 1.266 276 Y HN 0.730 nan 8.280 nan 0.000 0.441 277 Q N 3.416 122.907 119.800 -0.515 0.000 2.289 277 Q HA 0.662 5.002 4.340 0.000 0.000 0.270 277 Q C -1.421 174.126 176.000 -0.756 0.000 1.038 277 Q CA -0.543 54.783 55.803 -0.796 0.000 0.812 277 Q CB 1.970 30.281 28.738 -0.712 0.000 1.300 277 Q HN 0.724 nan 8.270 nan 0.000 0.427 278 S N 2.153 117.350 115.700 -0.839 0.000 2.730 278 S HA 0.895 5.365 4.470 0.000 0.000 0.284 278 S C -0.912 173.460 174.600 -0.380 0.000 1.153 278 S CA -0.444 57.435 58.200 -0.536 0.000 0.995 278 S CB 0.825 63.774 63.200 -0.419 0.000 1.058 278 S HN 0.739 nan 8.310 nan 0.000 0.552 279 Y N -1.509 118.716 120.300 -0.125 0.000 2.558 279 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 279 Y C -1.720 174.238 175.900 0.096 0.000 1.125 279 Y CA -1.641 56.489 58.100 0.049 0.000 1.039 279 Y CB 0.589 39.098 38.460 0.081 0.000 1.331 279 Y HN 0.647 nan 8.280 nan 0.000 0.456 280 L N 4.373 125.789 121.223 0.321 0.000 2.296 280 L HA 0.673 5.013 4.340 0.000 0.000 0.286 280 L C -1.271 175.792 176.870 0.321 0.000 1.023 280 L CA -1.524 53.358 54.840 0.070 0.000 0.812 280 L CB 0.927 42.975 42.059 -0.019 0.000 1.223 280 L HN 0.779 nan 8.230 nan 0.000 0.421 281 I N 4.410 125.109 120.570 0.216 0.000 2.382 281 I HA 0.299 4.469 4.170 0.000 0.000 0.286 281 I C -0.025 176.082 176.117 -0.017 0.000 1.002 281 I CA -0.488 60.853 61.300 0.068 0.000 1.135 281 I CB 1.953 39.930 38.000 -0.039 0.000 1.288 281 I HN 0.706 nan 8.210 nan 0.000 0.448 282 T N 5.376 119.914 114.554 -0.028 0.000 2.799 282 T HA 0.636 4.986 4.350 0.000 0.000 0.286 282 T C -0.463 174.222 174.700 -0.025 0.000 0.973 282 T CA -0.701 61.410 62.100 0.018 0.000 1.035 282 T CB 0.893 69.820 68.868 0.097 0.000 0.932 282 T HN 0.316 nan 8.240 nan 0.000 0.469 283 L N 5.401 126.650 121.223 0.045 0.000 2.265 283 L HA 0.373 4.713 4.340 0.000 0.000 0.289 283 L C -1.631 175.289 176.870 0.084 0.000 1.033 283 L CA -2.454 52.428 54.840 0.069 0.000 0.814 283 L CB 1.843 43.989 42.059 0.145 0.000 1.203 283 L HN 0.454 nan 8.230 nan 0.000 0.423 284 P HA -0.004 nan 4.420 nan 0.000 0.227 284 P C 0.000 177.334 177.300 0.056 0.000 1.161 284 P CA 0.925 64.049 63.100 0.039 0.000 0.788 284 P CB 0.391 32.103 31.700 0.020 0.000 0.822 285 K N -0.310 120.146 120.400 0.093 0.000 2.208 285 K HA 0.134 4.454 4.320 0.000 0.000 0.247 285 K C 0.508 177.241 176.600 0.222 0.000 0.953 285 K CA -0.595 55.760 56.287 0.112 0.000 0.837 285 K CB 1.350 33.898 32.500 0.080 0.000 1.131 285 K HN -0.295 nan 8.250 nan 0.000 0.431 286 D N 1.515 122.040 120.400 0.208 0.000 2.104 286 D HA -0.110 4.530 4.640 0.000 0.000 0.194 286 D C 1.553 178.076 176.300 0.372 0.000 0.994 286 D CA 1.633 55.848 54.000 0.358 0.000 0.830 286 D CB -0.107 40.856 40.800 0.271 0.000 0.959 286 D HN 0.809 nan 8.370 nan 0.000 0.452 287 G N -0.441 108.473 108.800 0.191 0.000 2.559 287 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 287 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 287 G C 1.259 176.159 174.900 -0.000 0.000 1.126 287 G CA 0.490 45.644 45.100 0.089 0.000 0.778 287 G HN 0.196 nan 8.290 nan 0.000 0.543 288 D N 0.085 120.502 120.400 0.027 0.000 2.219 288 D HA -0.082 4.558 4.640 0.000 0.000 0.205 288 D C 2.364 178.557 176.300 -0.178 0.000 0.970 288 D CA 0.129 54.109 54.000 -0.033 0.000 0.851 288 D CB -0.156 40.667 40.800 0.038 0.000 0.943 288 D HN 0.248 nan 8.370 nan 0.000 0.488 289 L N 1.576 122.546 121.223 -0.422 0.000 2.054 289 L HA -0.330 4.010 4.340 0.000 0.000 0.220 289 L C 2.086 178.686 176.870 -0.450 0.000 1.081 289 L CA 2.132 56.525 54.840 -0.745 0.000 0.780 289 L CB -0.560 40.710 42.059 -1.314 0.000 0.893 289 L HN -0.077 nan 8.230 nan 0.000 0.438 290 K N -0.692 119.528 120.400 -0.298 0.000 1.985 290 K HA -0.258 4.062 4.320 0.000 0.000 0.210 290 K C 2.250 178.745 176.600 -0.175 0.000 1.047 290 K CA 2.211 58.372 56.287 -0.209 0.000 0.932 290 K CB -0.668 31.759 32.500 -0.122 0.000 0.716 290 K HN 0.597 nan 8.250 nan 0.000 0.439 291 Q N -0.262 119.454 119.800 -0.140 0.000 2.050 291 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 291 Q C 2.036 177.941 176.000 -0.159 0.000 0.980 291 Q CA 1.667 57.392 55.803 -0.130 0.000 0.840 291 Q CB -0.381 28.297 28.738 -0.100 0.000 0.898 291 Q HN 0.466 nan 8.270 nan 0.000 0.424 292 A N 0.219 122.955 122.820 -0.139 0.000 1.881 292 A HA -0.253 4.067 4.320 0.000 0.000 0.219 292 A C 2.245 179.747 177.584 -0.136 0.000 1.215 292 A CA 2.146 54.132 52.037 -0.085 0.000 0.648 292 A CB -1.253 17.715 19.000 -0.055 0.000 0.832 292 A HN 0.343 nan 8.150 nan 0.000 0.455 293 V N 0.700 120.494 119.914 -0.200 0.000 2.287 293 V HA -0.286 3.834 4.120 0.000 0.000 0.248 293 V C 2.202 178.200 176.094 -0.160 0.000 1.053 293 V CA 2.360 64.545 62.300 -0.192 0.000 1.027 293 V CB -0.925 30.729 31.823 -0.283 0.000 0.646 293 V HN 0.575 nan 8.190 nan 0.000 0.447 294 D N -0.250 120.051 120.400 -0.165 0.000 2.172 294 D HA -0.213 4.427 4.640 0.000 0.000 0.196 294 D C 1.964 178.154 176.300 -0.182 0.000 0.999 294 D CA 1.647 55.559 54.000 -0.147 0.000 0.856 294 D CB -0.135 40.584 40.800 -0.137 0.000 0.934 294 D HN 0.429 nan 8.370 nan 0.000 0.453 295 I N 0.613 121.023 120.570 -0.267 0.000 2.286 295 I HA -0.173 3.997 4.170 0.000 0.000 0.245 295 I C 2.446 178.356 176.117 -0.345 0.000 1.104 295 I CA 0.450 61.502 61.300 -0.414 0.000 1.397 295 I CB 0.031 37.571 38.000 -0.767 0.000 1.072 295 I HN -0.069 nan 8.210 nan 0.000 0.417 296 I N -0.029 120.401 120.570 -0.232 0.000 2.163 296 I HA -0.363 3.807 4.170 0.000 0.000 0.243 296 I C 2.702 178.811 176.117 -0.014 0.000 1.085 296 I CA 1.267 62.542 61.300 -0.043 0.000 1.347 296 I CB -0.513 37.532 38.000 0.075 0.000 1.044 296 I HN 0.204 nan 8.210 nan 0.000 0.408 297 R N 0.893 121.367 120.500 -0.043 0.000 2.168 297 R HA -0.227 4.113 4.340 0.000 0.000 0.242 297 R C -0.454 175.839 176.300 -0.012 0.000 1.123 297 R CA 2.815 58.902 56.100 -0.023 0.000 0.928 297 R CB -1.486 28.787 30.300 -0.045 0.000 0.873 297 R HN 0.282 nan 8.270 nan 0.000 0.434 298 P HA -0.083 nan 4.420 nan 0.000 0.220 298 P C 1.329 178.626 177.300 -0.005 0.000 1.152 298 P CA 1.249 64.333 63.100 -0.028 0.000 0.812 298 P CB -0.091 31.575 31.700 -0.057 0.000 0.792 299 L N -1.198 120.021 121.223 -0.005 0.000 2.217 299 L HA -0.010 4.331 4.340 0.000 0.000 0.211 299 L C 2.805 179.734 176.870 0.099 0.000 1.107 299 L CA 0.799 55.664 54.840 0.043 0.000 0.783 299 L CB -0.609 41.483 42.059 0.055 0.000 0.919 299 L HN -0.136 nan 8.230 nan 0.000 0.442 300 R N 0.450 121.011 120.500 0.101 0.000 2.075 300 R HA -0.091 4.250 4.340 0.000 0.000 0.232 300 R C 1.831 178.187 176.300 0.093 0.000 1.126 300 R CA 1.502 57.676 56.100 0.124 0.000 0.963 300 R CB -0.533 29.839 30.300 0.119 0.000 0.858 300 R HN 0.159 nan 8.270 nan 0.000 0.435 301 L N -0.951 120.311 121.223 0.064 0.000 2.554 301 L HA 0.354 4.694 4.340 0.000 0.000 0.225 301 L C 1.406 178.302 176.870 0.043 0.000 1.104 301 L CA 1.286 56.156 54.840 0.050 0.000 0.866 301 L CB 0.022 42.102 42.059 0.034 0.000 1.047 301 L HN 0.255 nan 8.230 nan 0.000 0.468 302 G N -2.072 106.754 108.800 0.043 0.000 3.126 302 G HA2 0.111 4.071 3.960 0.000 0.000 0.224 302 G HA3 0.111 4.071 3.960 0.000 0.000 0.224 302 G C 0.893 175.825 174.900 0.054 0.000 1.142 302 G CA 0.294 45.417 45.100 0.038 0.000 0.759 302 G HN 0.246 nan 8.290 nan 0.000 0.550 303 M N -1.261 118.383 119.600 0.073 0.000 2.976 303 M HA -0.247 4.233 4.480 0.000 0.000 0.206 303 M C 1.662 178.031 176.300 0.114 0.000 0.591 303 M CA 0.700 56.055 55.300 0.091 0.000 0.777 303 M CB -1.274 31.369 32.600 0.072 0.000 2.782 303 M HN 0.290 nan 8.290 nan 0.000 0.331 304 A N -0.287 122.602 122.820 0.115 0.000 2.015 304 A HA 0.218 4.538 4.320 0.000 0.000 0.219 304 A C 0.797 178.510 177.584 0.215 0.000 1.163 304 A CA 0.918 53.038 52.037 0.140 0.000 0.646 304 A CB -0.076 18.988 19.000 0.107 0.000 0.806 304 A HN 0.467 nan 8.150 nan 0.000 0.448 305 L N 0.408 121.774 121.223 0.237 0.000 2.264 305 L HA 0.217 4.557 4.340 0.000 0.000 0.287 305 L C 0.944 177.979 176.870 0.275 0.000 1.039 305 L CA -0.261 54.773 54.840 0.323 0.000 0.829 305 L CB 1.330 43.612 42.059 0.372 0.000 1.211 305 L HN 0.341 nan 8.230 nan 0.000 0.427 306 Q N 1.304 121.288 119.800 0.308 0.000 2.331 306 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 306 Q C 0.489 176.581 176.000 0.153 0.000 0.944 306 Q CA 0.564 56.499 55.803 0.219 0.000 0.892 306 Q CB 0.241 29.134 28.738 0.257 0.000 0.983 306 Q HN 0.770 nan 8.270 nan 0.000 0.482 307 N N -1.004 117.835 118.700 0.231 0.000 3.178 307 N HA 0.153 4.894 4.740 0.000 0.000 0.352 307 N C -0.490 175.135 175.510 0.191 0.000 1.423 307 N CA -0.709 52.452 53.050 0.185 0.000 0.698 307 N CB 0.386 39.036 38.487 0.272 0.000 1.400 307 N HN -0.223 nan 8.380 nan 0.000 0.586 308 V N 1.830 121.870 119.914 0.211 0.000 2.218 308 V HA 0.357 4.477 4.120 0.000 0.000 0.261 308 V C -2.138 174.059 176.094 0.172 0.000 1.142 308 V CA -1.248 61.183 62.300 0.218 0.000 0.965 308 V CB -0.140 31.839 31.823 0.260 0.000 1.190 308 V HN 0.571 nan 8.190 nan 0.000 0.478 309 P HA 0.223 nan 4.420 nan 0.000 0.269 309 P C -0.061 177.147 177.300 -0.153 0.000 1.215 309 P CA 0.305 63.317 63.100 -0.147 0.000 0.780 309 P CB 0.887 32.491 31.700 -0.159 0.000 0.898 310 T N -1.470 112.907 114.554 -0.295 0.000 2.907 310 T HA 0.678 5.028 4.350 0.000 0.000 0.292 310 T C -0.080 174.622 174.700 0.004 0.000 1.043 310 T CA -0.864 61.173 62.100 -0.105 0.000 1.003 310 T CB 0.957 69.714 68.868 -0.186 0.000 1.084 310 T HN 0.208 nan 8.240 nan 0.000 0.483 311 I N 2.069 122.793 120.570 0.257 0.000 2.388 311 I HA 0.385 4.555 4.170 0.000 0.000 0.281 311 I C 0.308 176.737 176.117 0.521 0.000 1.046 311 I CA -0.795 60.775 61.300 0.451 0.000 1.187 311 I CB 0.743 39.031 38.000 0.480 0.000 1.351 311 I HN 0.406 nan 8.210 nan 0.000 0.472 312 R N 3.661 124.412 120.500 0.420 0.000 2.349 312 R HA 0.312 4.652 4.340 0.000 0.000 0.299 312 R C 0.248 176.697 176.300 0.248 0.000 1.027 312 R CA -0.724 55.547 56.100 0.284 0.000 0.958 312 R CB 0.992 31.360 30.300 0.113 0.000 1.047 312 R HN 0.488 nan 8.270 nan 0.000 0.468 313 H N 2.791 121.842 119.070 -0.030 0.000 2.871 313 H HA -0.054 4.502 4.556 0.000 0.000 0.355 313 H C 1.065 176.195 175.328 -0.330 0.000 1.092 313 H CA 0.268 56.027 56.048 -0.481 0.000 1.420 313 H CB 0.985 30.624 29.762 -0.205 0.000 1.400 313 H HN 0.643 nan 8.280 nan 0.000 0.604 314 I N 4.464 124.546 120.570 -0.813 0.000 2.142 314 I HA -0.264 3.906 4.170 0.000 0.000 0.240 314 I C 2.240 178.197 176.117 -0.267 0.000 1.078 314 I CA 1.209 62.245 61.300 -0.440 0.000 1.343 314 I CB -0.424 37.299 38.000 -0.461 0.000 1.046 314 I HN 0.727 nan 8.210 nan 0.000 0.405 315 L N -0.212 120.869 121.223 -0.237 0.000 2.171 315 L HA -0.289 4.051 4.340 0.000 0.000 0.216 315 L C 2.577 179.259 176.870 -0.313 0.000 1.084 315 L CA 1.330 56.007 54.840 -0.272 0.000 0.771 315 L CB -0.888 40.990 42.059 -0.301 0.000 0.890 315 L HN 0.445 nan 8.230 nan 0.000 0.437 316 L N 0.198 121.261 121.223 -0.267 0.000 1.978 316 L HA -0.310 4.030 4.340 0.000 0.000 0.218 316 L C 2.199 178.974 176.870 -0.158 0.000 1.075 316 L CA 2.161 56.802 54.840 -0.333 0.000 0.767 316 L CB -0.785 41.085 42.059 -0.315 0.000 0.890 316 L HN 0.275 nan 8.230 nan 0.000 0.434 317 D N -0.609 119.738 120.400 -0.088 0.000 2.117 317 D HA -0.159 4.481 4.640 0.000 0.000 0.197 317 D C 2.191 178.528 176.300 0.061 0.000 0.987 317 D CA 1.451 55.452 54.000 0.002 0.000 0.829 317 D CB -0.379 40.436 40.800 0.026 0.000 0.961 317 D HN 0.467 nan 8.370 nan 0.000 0.460 318 A N 1.339 124.162 122.820 0.005 0.000 1.884 318 A HA -0.218 4.102 4.320 0.000 0.000 0.219 318 A C 2.338 180.146 177.584 0.374 0.000 1.197 318 A CA 3.018 55.103 52.037 0.080 0.000 0.637 318 A CB -0.956 17.904 19.000 -0.233 0.000 0.827 318 A HN 0.283 nan 8.150 nan 0.000 0.450 319 A N -1.311 121.682 122.820 0.288 0.000 2.014 319 A HA 0.169 4.489 4.320 0.000 0.000 0.218 319 A C 2.193 180.023 177.584 0.411 0.000 1.163 319 A CA 1.388 53.735 52.037 0.518 0.000 0.652 319 A CB -0.690 18.480 19.000 0.283 0.000 0.808 319 A HN 0.381 nan 8.150 nan 0.000 0.449 320 V N 0.180 120.272 119.914 0.296 0.000 2.295 320 V HA -0.246 3.875 4.120 0.000 0.000 0.246 320 V C 2.486 178.696 176.094 0.194 0.000 1.049 320 V CA 1.982 64.425 62.300 0.238 0.000 1.024 320 V CB -0.571 31.357 31.823 0.175 0.000 0.648 320 V HN 0.606 nan 8.190 nan 0.000 0.447 321 L N -0.523 120.829 121.223 0.215 0.000 2.275 321 L HA 0.198 4.538 4.340 0.000 0.000 0.215 321 L C 0.958 177.916 176.870 0.146 0.000 1.119 321 L CA 1.033 55.979 54.840 0.178 0.000 0.790 321 L CB -0.383 41.791 42.059 0.192 0.000 0.919 321 L HN 0.541 nan 8.230 nan 0.000 0.443 322 G N -0.254 108.680 108.800 0.222 0.000 2.341 322 G HA2 0.149 4.109 3.960 0.000 0.000 0.300 322 G HA3 0.149 4.109 3.960 0.000 0.000 0.300 322 G C -1.334 173.678 174.900 0.187 0.000 1.706 322 G CA -0.650 44.514 45.100 0.106 0.000 0.916 322 G HN 0.049 nan 8.290 nan 0.000 0.716 323 D N 1.122 121.565 120.400 0.071 0.000 2.278 323 D HA -0.015 4.625 4.640 0.000 0.000 0.234 323 D C 1.546 177.616 176.300 -0.383 0.000 1.344 323 D CA 0.083 54.064 54.000 -0.032 0.000 0.892 323 D CB 0.715 41.463 40.800 -0.087 0.000 1.204 323 D HN 0.585 nan 8.370 nan 0.000 0.489 324 K N -0.233 119.548 120.400 -1.032 0.000 2.032 324 K HA -0.241 4.079 4.320 0.000 0.000 0.209 324 K C 2.283 178.592 176.600 -0.485 0.000 1.048 324 K CA 1.509 56.955 56.287 -1.402 0.000 0.927 324 K CB -0.117 31.492 32.500 -1.485 0.000 0.712 324 K HN 0.347 nan 8.250 nan 0.000 0.441 325 R N 0.366 120.667 120.500 -0.333 0.000 2.113 325 R HA -0.152 4.188 4.340 0.000 0.000 0.244 325 R C 2.237 178.444 176.300 -0.155 0.000 1.142 325 R CA 2.015 58.005 56.100 -0.183 0.000 0.953 325 R CB -0.537 29.678 30.300 -0.143 0.000 0.860 325 R HN 0.408 nan 8.270 nan 0.000 0.438 326 S N -0.987 114.589 115.700 -0.207 0.000 2.571 326 S HA -0.141 4.329 4.470 0.000 0.000 0.245 326 S C 0.808 175.159 174.600 -0.415 0.000 0.976 326 S CA 0.889 58.910 58.200 -0.299 0.000 0.954 326 S CB -0.079 62.907 63.200 -0.357 0.000 0.756 326 S HN 0.460 nan 8.310 nan 0.000 0.535 327 Y N -0.373 119.868 120.300 -0.098 0.000 2.435 327 Y HA 0.509 5.059 4.550 0.000 0.000 0.270 327 Y C 0.812 176.695 175.900 -0.028 0.000 1.093 327 Y CA -0.330 57.748 58.100 -0.038 0.000 1.226 327 Y CB 0.855 39.318 38.460 0.005 0.000 1.289 327 Y HN 0.313 nan 8.280 nan 0.000 0.529 328 S N -1.334 114.412 115.700 0.078 0.000 2.606 328 S HA 0.157 4.627 4.470 0.000 0.000 0.290 328 S C -0.057 174.539 174.600 -0.007 0.000 1.103 328 S CA -0.612 57.612 58.200 0.040 0.000 0.870 328 S CB 1.050 64.291 63.200 0.067 0.000 1.077 328 S HN -0.087 nan 8.310 nan 0.000 0.448 329 S N 1.627 117.322 115.700 -0.009 0.000 2.786 329 S HA 0.142 4.612 4.470 0.000 0.000 0.223 329 S C 0.794 175.390 174.600 -0.006 0.000 0.956 329 S CA 0.078 58.267 58.200 -0.020 0.000 0.961 329 S CB -0.291 62.899 63.200 -0.016 0.000 0.784 329 S HN 0.464 nan 8.310 nan 0.000 0.519 330 R N 0.307 120.812 120.500 0.009 0.000 2.590 330 R HA 0.077 4.418 4.340 0.000 0.000 0.274 330 R C 1.265 177.580 176.300 0.024 0.000 1.061 330 R CA 0.443 56.559 56.100 0.026 0.000 1.081 330 R CB 0.468 30.797 30.300 0.047 0.000 0.984 330 R HN 0.055 nan 8.270 nan 0.000 0.448 331 T N 1.698 116.272 114.554 0.033 0.000 3.033 331 T HA 0.065 4.415 4.350 0.000 0.000 0.248 331 T C 0.009 174.749 174.700 0.066 0.000 1.040 331 T CA 0.368 62.492 62.100 0.040 0.000 1.133 331 T CB 0.245 69.132 68.868 0.032 0.000 0.895 331 T HN 0.452 nan 8.240 nan 0.000 0.465 332 E N 2.387 122.627 120.200 0.067 0.000 2.371 332 E HA 0.212 4.562 4.350 0.000 0.000 0.257 332 E C -2.427 174.240 176.600 0.111 0.000 1.134 332 E CA -2.130 54.319 56.400 0.081 0.000 0.919 332 E CB 0.252 29.991 29.700 0.064 0.000 1.025 332 E HN 0.218 nan 8.360 nan 0.000 0.438 333 P HA -0.074 nan 4.420 nan 0.000 0.263 333 P C -0.095 177.287 177.300 0.137 0.000 1.175 333 P CA 0.566 63.758 63.100 0.153 0.000 0.761 333 P CB 0.274 32.049 31.700 0.125 0.000 0.794 334 L N 1.863 123.187 121.223 0.169 0.000 2.456 334 L HA 0.087 4.427 4.340 0.000 0.000 0.272 334 L C 1.508 178.440 176.870 0.103 0.000 1.189 334 L CA -0.004 54.919 54.840 0.137 0.000 0.846 334 L CB -0.125 42.034 42.059 0.167 0.000 1.111 334 L HN 0.457 nan 8.230 nan 0.000 0.475 335 S N 0.419 116.166 115.700 0.079 0.000 2.617 335 S HA 0.069 4.539 4.470 0.000 0.000 0.269 335 S C 0.829 175.462 174.600 0.055 0.000 1.292 335 S CA -0.721 57.517 58.200 0.062 0.000 1.010 335 S CB 1.327 64.558 63.200 0.052 0.000 0.944 335 S HN 0.759 nan 8.310 nan 0.000 0.536 336 D N 1.094 121.523 120.400 0.049 0.000 2.268 336 D HA -0.227 4.413 4.640 0.000 0.000 0.189 336 D C 1.546 177.864 176.300 0.031 0.000 1.010 336 D CA 2.342 56.367 54.000 0.041 0.000 0.862 336 D CB -0.114 40.712 40.800 0.042 0.000 0.943 336 D HN 0.760 nan 8.370 nan 0.000 0.451 337 E N 0.605 120.825 120.200 0.033 0.000 2.118 337 E HA -0.161 4.189 4.350 0.000 0.000 0.195 337 E C 2.023 178.640 176.600 0.028 0.000 0.992 337 E CA 0.888 57.306 56.400 0.029 0.000 0.804 337 E CB -0.201 29.517 29.700 0.031 0.000 0.741 337 E HN 0.422 nan 8.360 nan 0.000 0.458 338 E N -0.176 120.045 120.200 0.036 0.000 2.204 338 E HA -0.084 4.266 4.350 0.000 0.000 0.194 338 E C 1.784 178.395 176.600 0.018 0.000 0.989 338 E CA 0.549 56.974 56.400 0.041 0.000 0.824 338 E CB 0.006 29.742 29.700 0.061 0.000 0.756 338 E HN 0.244 nan 8.360 nan 0.000 0.477 339 L N 0.606 121.831 121.223 0.004 0.000 2.109 339 L HA -0.121 4.219 4.340 0.000 0.000 0.207 339 L C 1.748 178.586 176.870 -0.053 0.000 1.086 339 L CA 0.654 55.469 54.840 -0.042 0.000 0.760 339 L CB -0.297 41.734 42.059 -0.047 0.000 0.910 339 L HN 0.054 nan 8.230 nan 0.000 0.437 340 D N 0.669 121.055 120.400 -0.022 0.000 2.117 340 D HA -0.141 4.499 4.640 0.000 0.000 0.197 340 D C 2.193 178.491 176.300 -0.003 0.000 0.987 340 D CA 1.079 55.071 54.000 -0.014 0.000 0.829 340 D CB 0.032 40.835 40.800 0.004 0.000 0.961 340 D HN 0.244 nan 8.370 nan 0.000 0.460 341 K N 0.417 120.824 120.400 0.011 0.000 1.991 341 K HA -0.107 4.213 4.320 0.000 0.000 0.212 341 K C 2.361 178.981 176.600 0.033 0.000 1.049 341 K CA 0.778 57.082 56.287 0.028 0.000 0.932 341 K CB -0.199 32.328 32.500 0.044 0.000 0.717 341 K HN 0.174 nan 8.250 nan 0.000 0.441 342 I N 1.105 121.687 120.570 0.020 0.000 2.127 342 I HA -0.321 3.849 4.170 0.000 0.000 0.241 342 I C 2.609 178.726 176.117 0.001 0.000 1.075 342 I CA 1.182 62.492 61.300 0.016 0.000 1.334 342 I CB -0.675 37.261 38.000 -0.108 0.000 1.040 342 I HN 0.207 nan 8.210 nan 0.000 0.405 343 A N 2.299 125.094 122.820 -0.042 0.000 1.863 343 A HA -0.346 3.974 4.320 0.000 0.000 0.218 343 A C 2.271 179.847 177.584 -0.013 0.000 1.233 343 A CA 3.109 55.117 52.037 -0.047 0.000 0.655 343 A CB -0.992 17.971 19.000 -0.063 0.000 0.839 343 A HN 0.583 nan 8.150 nan 0.000 0.454 344 K N -0.861 119.540 120.400 0.001 0.000 2.032 344 K HA -0.236 4.084 4.320 0.000 0.000 0.209 344 K C 2.133 178.747 176.600 0.023 0.000 1.048 344 K CA 1.645 57.940 56.287 0.014 0.000 0.927 344 K CB -0.551 31.960 32.500 0.019 0.000 0.712 344 K HN 0.580 nan 8.250 nan 0.000 0.441 345 Q N 0.581 120.405 119.800 0.040 0.000 2.142 345 Q HA -0.176 4.164 4.340 0.000 0.000 0.213 345 Q C 1.838 177.869 176.000 0.052 0.000 1.004 345 Q CA 2.077 57.916 55.803 0.059 0.000 0.883 345 Q CB -0.265 28.537 28.738 0.107 0.000 0.939 345 Q HN 0.441 nan 8.270 nan 0.000 0.413 346 L N 0.250 121.501 121.223 0.046 0.000 2.653 346 L HA 0.108 4.448 4.340 0.000 0.000 0.231 346 L C -0.106 176.746 176.870 -0.031 0.000 1.153 346 L CA -0.326 54.531 54.840 0.029 0.000 0.933 346 L CB 0.100 42.193 42.059 0.057 0.000 1.175 346 L HN 0.173 nan 8.230 nan 0.000 0.473 347 N N 1.100 119.779 118.700 -0.034 0.000 2.740 347 N HA -0.174 4.566 4.740 0.000 0.000 0.248 347 N C -0.528 174.899 175.510 -0.137 0.000 1.062 347 N CA 0.895 53.899 53.050 -0.077 0.000 0.704 347 N CB -1.092 37.328 38.487 -0.111 0.000 0.968 347 N HN 0.333 nan 8.380 nan 0.000 0.547 348 L N -1.161 120.018 121.223 -0.073 0.000 2.271 348 L HA 0.772 5.112 4.340 0.000 0.000 0.265 348 L C 1.405 178.257 176.870 -0.030 0.000 1.013 348 L CA -0.828 53.969 54.840 -0.070 0.000 0.820 348 L CB 1.582 43.606 42.059 -0.057 0.000 1.352 348 L HN 0.112 nan 8.230 nan 0.000 0.443 349 G N -0.651 108.137 108.800 -0.021 0.000 2.531 349 G HA2 0.279 4.240 3.960 0.000 0.000 0.313 349 G HA3 0.279 4.240 3.960 0.000 0.000 0.313 349 G C 0.370 175.220 174.900 -0.084 0.000 1.238 349 G CA -0.408 44.683 45.100 -0.014 0.000 0.994 349 G HN 0.457 nan 8.290 nan 0.000 0.493 350 R N -1.142 119.308 120.500 -0.084 0.000 2.148 350 R HA 0.030 4.370 4.340 0.000 0.000 0.227 350 R C -0.356 175.599 176.300 -0.575 0.000 1.103 350 R CA 0.447 56.390 56.100 -0.261 0.000 0.983 350 R CB -0.145 30.087 30.300 -0.114 0.000 0.874 350 R HN 0.543 nan 8.270 nan 0.000 0.451 351 W N -0.435 120.827 121.300 -0.063 0.000 2.882 351 W HA 0.345 5.005 4.660 0.000 0.000 0.345 351 W C -0.756 175.779 176.519 0.027 0.000 1.125 351 W CA -0.769 56.567 57.345 -0.014 0.000 1.167 351 W CB 1.194 30.658 29.460 0.007 0.000 1.431 351 W HN -0.203 nan 8.180 nan 0.000 0.543 352 N N 1.726 120.635 118.700 0.348 0.000 2.480 352 N HA 0.346 5.086 4.740 0.000 0.000 0.289 352 N C -1.835 173.843 175.510 0.280 0.000 1.073 352 N CA -0.536 52.652 53.050 0.231 0.000 0.885 352 N CB 1.456 40.055 38.487 0.186 0.000 1.421 352 N HN 0.250 nan 8.380 nan 0.000 0.503 353 F N 3.069 123.006 119.950 -0.022 0.000 2.415 353 F HA 0.509 5.036 4.527 0.000 0.000 0.348 353 F C -1.156 174.577 175.800 -0.112 0.000 1.119 353 F CA -0.374 57.635 58.000 0.015 0.000 1.069 353 F CB 0.449 39.408 39.000 -0.068 0.000 1.124 353 F HN 0.391 nan 8.300 nan 0.000 0.472 354 Y N 3.633 123.614 120.300 -0.531 0.000 2.391 354 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 354 Y C 0.316 175.762 175.900 -0.758 0.000 0.965 354 Y CA -0.698 57.124 58.100 -0.463 0.000 1.067 354 Y CB 2.099 40.359 38.460 -0.333 0.000 1.199 354 Y HN 0.774 nan 8.280 nan 0.000 0.450 355 G N 0.497 108.787 108.800 -0.850 0.000 2.663 355 G HA2 0.830 4.790 3.960 0.000 0.000 0.299 355 G HA3 0.830 4.790 3.960 0.000 0.000 0.299 355 G C -1.969 172.377 174.900 -0.923 0.000 1.372 355 G CA -0.399 44.236 45.100 -0.774 0.000 0.781 355 G HN 0.840 nan 8.290 nan 0.000 0.491 356 A N -1.082 121.636 122.820 -0.170 0.000 2.610 356 A HA 0.813 5.133 4.320 0.000 0.000 0.291 356 A C -1.673 176.062 177.584 0.252 0.000 1.086 356 A CA -0.582 51.441 52.037 -0.022 0.000 0.677 356 A CB 1.176 20.168 19.000 -0.014 0.000 1.278 356 A HN 0.983 nan 8.150 nan 0.000 0.414 357 L N 0.746 121.995 121.223 0.043 0.000 2.356 357 L HA 0.638 4.978 4.340 0.000 0.000 0.277 357 L C -1.650 175.244 176.870 0.039 0.000 0.996 357 L CA -0.526 54.419 54.840 0.175 0.000 0.822 357 L CB 1.564 43.690 42.059 0.112 0.000 1.256 357 L HN 0.714 nan 8.230 nan 0.000 0.413 358 Y N 1.170 121.587 120.300 0.196 0.000 2.391 358 Y HA 0.813 5.363 4.550 0.000 0.000 0.341 358 Y C 0.663 176.602 175.900 0.065 0.000 0.965 358 Y CA -0.637 57.545 58.100 0.135 0.000 1.067 358 Y CB 2.283 40.787 38.460 0.074 0.000 1.199 358 Y HN 0.789 nan 8.280 nan 0.000 0.450 359 G N 2.730 111.625 108.800 0.159 0.000 2.343 359 G HA2 0.010 3.971 3.960 0.000 0.000 0.562 359 G HA3 0.010 3.971 3.960 0.000 0.000 0.562 359 G C -3.270 171.663 174.900 0.055 0.000 1.269 359 G CA -1.500 43.648 45.100 0.079 0.000 1.011 359 G HN 0.362 nan 8.290 nan 0.000 0.498 360 P HA 0.078 nan 4.420 nan 0.000 0.270 360 P C 0.904 178.227 177.300 0.037 0.000 1.216 360 P CA 0.193 63.310 63.100 0.028 0.000 0.788 360 P CB 0.515 32.229 31.700 0.024 0.000 0.883 361 E N 1.953 122.171 120.200 0.029 0.000 2.051 361 E HA -0.162 4.188 4.350 0.000 0.000 0.192 361 E C -0.848 175.779 176.600 0.045 0.000 0.991 361 E CA 2.273 58.692 56.400 0.032 0.000 0.799 361 E CB -1.887 27.828 29.700 0.025 0.000 0.748 361 E HN 0.328 nan 8.360 nan 0.000 0.449 362 P HA -0.114 nan 4.420 nan 0.000 0.216 362 P C 1.704 179.038 177.300 0.057 0.000 1.150 362 P CA 0.975 64.101 63.100 0.044 0.000 0.837 362 P CB -0.036 31.683 31.700 0.032 0.000 0.786 363 I N -0.591 120.015 120.570 0.061 0.000 2.133 363 I HA -0.189 3.981 4.170 0.000 0.000 0.238 363 I C 2.426 178.607 176.117 0.107 0.000 1.074 363 I CA 1.520 62.867 61.300 0.077 0.000 1.342 363 I CB -1.102 36.943 38.000 0.076 0.000 1.053 363 I HN -0.038 nan 8.210 nan 0.000 0.404 364 R N 0.238 120.805 120.500 0.111 0.000 2.162 364 R HA -0.279 4.061 4.340 0.000 0.000 0.245 364 R C 2.418 178.825 176.300 0.177 0.000 1.129 364 R CA 2.111 58.292 56.100 0.135 0.000 0.940 364 R CB -0.604 29.741 30.300 0.075 0.000 0.875 364 R HN 0.319 nan 8.270 nan 0.000 0.437 365 R N 0.429 121.015 120.500 0.144 0.000 2.168 365 R HA -0.233 4.107 4.340 0.000 0.000 0.242 365 R C 2.212 178.608 176.300 0.159 0.000 1.123 365 R CA 2.602 58.802 56.100 0.165 0.000 0.928 365 R CB -0.571 29.792 30.300 0.105 0.000 0.873 365 R HN 0.144 nan 8.270 nan 0.000 0.434 366 V N 1.322 121.300 119.914 0.107 0.000 2.343 366 V HA -0.263 3.857 4.120 0.000 0.000 0.247 366 V C 2.430 178.571 176.094 0.079 0.000 1.051 366 V CA 1.843 64.187 62.300 0.073 0.000 1.036 366 V CB -0.501 31.355 31.823 0.055 0.000 0.654 366 V HN 0.330 nan 8.190 nan 0.000 0.451 367 L N -0.959 120.341 121.223 0.129 0.000 1.988 367 L HA -0.192 4.148 4.340 0.000 0.000 0.207 367 L C 2.481 179.437 176.870 0.143 0.000 1.071 367 L CA 2.189 57.113 54.840 0.141 0.000 0.744 367 L CB -0.726 41.450 42.059 0.195 0.000 0.893 367 L HN 0.530 nan 8.230 nan 0.000 0.433 368 W N 1.818 123.125 121.300 0.011 0.000 2.341 368 W HA -0.232 4.428 4.660 0.000 0.000 0.283 368 W C 1.906 178.372 176.519 -0.089 0.000 1.215 368 W CA 1.835 59.152 57.345 -0.046 0.000 1.211 368 W CB 0.046 29.503 29.460 -0.005 0.000 1.131 368 W HN 0.315 nan 8.180 nan 0.000 0.552 369 E N -0.465 119.615 120.200 -0.199 0.000 2.072 369 E HA -0.154 4.196 4.350 0.000 0.000 0.190 369 E C 2.110 178.543 176.600 -0.277 0.000 0.982 369 E CA 1.903 58.112 56.400 -0.319 0.000 0.803 369 E CB -0.560 29.053 29.700 -0.145 0.000 0.755 369 E HN 0.012 nan 8.360 nan 0.000 0.453 370 T N 1.103 115.568 114.554 -0.149 0.000 2.822 370 T HA -0.143 4.207 4.350 0.000 0.000 0.270 370 T C 1.778 176.393 174.700 -0.142 0.000 1.064 370 T CA 0.968 63.001 62.100 -0.112 0.000 1.131 370 T CB -0.099 68.745 68.868 -0.039 0.000 0.858 370 T HN 0.125 nan 8.240 nan 0.000 0.483 371 I N -0.257 120.198 120.570 -0.191 0.000 2.368 371 I HA 0.009 4.179 4.170 0.000 0.000 0.238 371 I C 2.479 178.452 176.117 -0.240 0.000 1.076 371 I CA 0.563 61.787 61.300 -0.126 0.000 1.397 371 I CB -0.347 37.631 38.000 -0.037 0.000 1.141 371 I HN 0.022 nan 8.210 nan 0.000 0.430 372 K N 1.023 120.949 120.400 -0.790 0.000 2.023 372 K HA -0.365 3.955 4.320 0.000 0.000 0.227 372 K C 1.840 178.244 176.600 -0.326 0.000 1.054 372 K CA 2.789 58.506 56.287 -0.951 0.000 0.977 372 K CB -0.419 31.317 32.500 -1.274 0.000 0.733 372 K HN 0.217 nan 8.250 nan 0.000 0.451 373 D N -0.731 119.476 120.400 -0.321 0.000 2.149 373 D HA -0.179 4.461 4.640 0.000 0.000 0.194 373 D C 1.587 177.812 176.300 -0.126 0.000 1.001 373 D CA 1.761 55.652 54.000 -0.182 0.000 0.849 373 D CB -0.063 40.631 40.800 -0.176 0.000 0.939 373 D HN 0.369 nan 8.370 nan 0.000 0.449 374 A N -1.132 121.594 122.820 -0.156 0.000 1.968 374 A HA -0.016 4.304 4.320 0.000 0.000 0.217 374 A C 1.871 179.260 177.584 -0.325 0.000 1.169 374 A CA 0.632 52.523 52.037 -0.245 0.000 0.638 374 A CB -0.773 18.036 19.000 -0.318 0.000 0.812 374 A HN 0.305 nan 8.150 nan 0.000 0.446 375 F N 0.202 120.096 119.950 -0.094 0.000 2.780 375 F HA 0.035 4.562 4.527 0.000 0.000 0.299 375 F C 2.390 178.178 175.800 -0.021 0.000 1.146 375 F CA 0.860 58.821 58.000 -0.064 0.000 1.428 375 F CB -0.009 38.974 39.000 -0.030 0.000 1.115 375 F HN 0.099 nan 8.300 nan 0.000 0.583 376 S N -0.037 115.745 115.700 0.136 0.000 2.447 376 S HA -0.114 4.356 4.470 0.000 0.000 0.233 376 S C 2.283 176.891 174.600 0.014 0.000 1.006 376 S CA 0.856 59.112 58.200 0.092 0.000 0.957 376 S CB -0.358 62.876 63.200 0.056 0.000 0.773 376 S HN 0.355 nan 8.310 nan 0.000 0.507 377 A N 0.649 123.450 122.820 -0.031 0.000 2.216 377 A HA 0.178 4.498 4.320 0.000 0.000 0.214 377 A C 0.712 178.272 177.584 -0.040 0.000 1.160 377 A CA 0.397 52.404 52.037 -0.050 0.000 0.725 377 A CB -0.454 18.496 19.000 -0.084 0.000 0.784 377 A HN 0.461 nan 8.150 nan 0.000 0.472 378 I N 1.283 121.841 120.570 -0.020 0.000 2.325 378 I HA 0.233 4.403 4.170 0.000 0.000 0.291 378 I C -2.286 173.823 176.117 -0.013 0.000 1.019 378 I CA -2.314 58.979 61.300 -0.012 0.000 1.302 378 I CB 1.279 39.289 38.000 0.017 0.000 1.401 378 I HN -0.021 nan 8.210 nan 0.000 0.485 379 P HA 0.001 nan 4.420 nan 0.000 0.267 379 P C 0.850 178.137 177.300 -0.021 0.000 1.201 379 P CA 0.328 63.419 63.100 -0.014 0.000 0.775 379 P CB 0.459 32.155 31.700 -0.008 0.000 0.854 380 G N 0.607 109.391 108.800 -0.026 0.000 2.269 380 G HA2 -0.257 3.703 3.960 0.000 0.000 0.277 380 G HA3 -0.257 3.703 3.960 0.000 0.000 0.277 380 G C 0.329 175.189 174.900 -0.067 0.000 1.008 380 G CA 0.129 45.210 45.100 -0.032 0.000 0.774 380 G HN 0.608 nan 8.290 nan 0.000 0.511 381 V N -0.306 119.543 119.914 -0.109 0.000 2.811 381 V HA 0.553 4.673 4.120 0.000 0.000 0.302 381 V C 0.582 176.456 176.094 -0.367 0.000 1.063 381 V CA 0.259 62.420 62.300 -0.232 0.000 1.088 381 V CB 1.278 32.942 31.823 -0.265 0.000 0.982 381 V HN 0.356 nan 8.190 nan 0.000 0.485 382 K N 4.736 124.840 120.400 -0.493 0.000 2.501 382 K HA 0.454 4.774 4.320 0.000 0.000 0.252 382 K C -1.812 174.336 176.600 -0.753 0.000 0.934 382 K CA -0.415 55.533 56.287 -0.564 0.000 0.797 382 K CB 2.128 34.450 32.500 -0.296 0.000 1.270 382 K HN 0.459 nan 8.250 nan 0.000 0.431 383 F N 2.360 122.054 119.950 -0.427 0.000 2.427 383 F HA 0.424 4.951 4.527 0.000 0.000 0.346 383 F C -0.434 175.070 175.800 -0.494 0.000 1.120 383 F CA -0.513 57.349 58.000 -0.230 0.000 1.033 383 F CB 0.813 39.807 39.000 -0.009 0.000 1.126 383 F HN 0.328 nan 8.300 nan 0.000 0.462 384 Y N 2.720 123.174 120.300 0.258 0.000 2.425 384 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 384 Y C -0.561 175.516 175.900 0.295 0.000 0.969 384 Y CA -1.275 56.921 58.100 0.161 0.000 1.052 384 Y CB 1.313 39.831 38.460 0.097 0.000 1.215 384 Y HN 0.321 nan 8.280 nan 0.000 0.451 385 F N 2.890 122.932 119.950 0.153 0.000 2.380 385 F HA 0.389 4.916 4.527 0.000 0.000 0.319 385 F C -1.274 174.552 175.800 0.044 0.000 1.113 385 F CA -3.047 54.968 58.000 0.024 0.000 1.056 385 F CB 0.756 39.719 39.000 -0.062 0.000 1.289 385 F HN 0.292 nan 8.300 nan 0.000 0.515 386 P HA -0.234 nan 4.420 nan 0.000 0.216 386 P C 1.394 178.754 177.300 0.099 0.000 1.167 386 P CA 2.051 65.197 63.100 0.077 0.000 0.933 386 P CB 0.226 31.908 31.700 -0.030 0.000 0.793 387 E N -0.563 119.698 120.200 0.102 0.000 2.233 387 E HA -0.188 4.162 4.350 0.000 0.000 0.199 387 E C 1.140 177.802 176.600 0.102 0.000 1.004 387 E CA 1.152 57.605 56.400 0.089 0.000 0.819 387 E CB -1.014 28.737 29.700 0.086 0.000 0.738 387 E HN 0.400 nan 8.360 nan 0.000 0.478 388 D N 0.531 121.020 120.400 0.148 0.000 2.338 388 D HA -0.019 4.621 4.640 0.000 0.000 0.239 388 D C 0.653 177.040 176.300 0.145 0.000 1.095 388 D CA 0.431 54.529 54.000 0.162 0.000 0.888 388 D CB 0.049 40.978 40.800 0.215 0.000 0.899 388 D HN 0.208 nan 8.370 nan 0.000 0.525 389 T N -2.738 111.869 114.554 0.088 0.000 2.901 389 T HA 0.612 4.962 4.350 0.000 0.000 0.293 389 T C -2.990 171.722 174.700 0.020 0.000 1.084 389 T CA -2.049 60.067 62.100 0.025 0.000 1.008 389 T CB 2.352 71.216 68.868 -0.008 0.000 1.170 389 T HN -0.341 nan 8.240 nan 0.000 0.509 390 P HA 0.328 nan 4.420 nan 0.000 0.277 390 P C 0.984 178.293 177.300 0.015 0.000 1.240 390 P CA -0.488 62.618 63.100 0.010 0.000 0.798 390 P CB 0.528 32.230 31.700 0.004 0.000 0.979 391 E N 1.595 121.804 120.200 0.016 0.000 2.197 391 E HA -0.299 4.051 4.350 0.000 0.000 0.205 391 E C 0.896 177.507 176.600 0.018 0.000 1.029 391 E CA 1.683 58.093 56.400 0.017 0.000 0.828 391 E CB -0.083 29.626 29.700 0.014 0.000 0.737 391 E HN 0.501 nan 8.360 nan 0.000 0.464 392 N N 0.064 118.776 118.700 0.019 0.000 2.280 392 N HA -0.061 4.680 4.740 0.000 0.000 0.192 392 N C 0.237 175.765 175.510 0.029 0.000 1.109 392 N CA 0.279 53.343 53.050 0.023 0.000 0.855 392 N CB -0.103 38.398 38.487 0.024 0.000 0.974 392 N HN -0.070 nan 8.380 nan 0.000 0.482 393 S N -0.595 115.122 115.700 0.027 0.000 2.559 393 S HA 0.059 4.529 4.470 0.000 0.000 0.282 393 S C 1.431 176.057 174.600 0.043 0.000 1.336 393 S CA -0.562 57.659 58.200 0.036 0.000 1.037 393 S CB 1.022 64.240 63.200 0.029 0.000 0.853 393 S HN -0.068 nan 8.310 nan 0.000 0.523 394 V N 2.323 122.274 119.914 0.061 0.000 2.358 394 V HA -0.105 4.015 4.120 0.000 0.000 0.246 394 V C 2.354 178.472 176.094 0.040 0.000 1.047 394 V CA 1.736 64.049 62.300 0.023 0.000 1.035 394 V CB -0.955 30.862 31.823 -0.009 0.000 0.658 394 V HN 0.860 nan 8.190 nan 0.000 0.452 395 L N 0.182 121.527 121.223 0.205 0.000 2.051 395 L HA -0.243 4.097 4.340 0.000 0.000 0.214 395 L C 2.523 179.439 176.870 0.077 0.000 1.076 395 L CA 2.128 57.108 54.840 0.234 0.000 0.758 395 L CB -0.597 41.582 42.059 0.200 0.000 0.890 395 L HN 0.187 nan 8.230 nan 0.000 0.433 396 R N -1.623 118.905 120.500 0.047 0.000 2.092 396 R HA -0.098 4.242 4.340 0.000 0.000 0.231 396 R C 2.102 178.401 176.300 -0.002 0.000 1.119 396 R CA 1.353 57.463 56.100 0.017 0.000 0.970 396 R CB -0.256 30.054 30.300 0.018 0.000 0.864 396 R HN 0.310 nan 8.270 nan 0.000 0.440 397 V N 0.842 120.751 119.914 -0.008 0.000 2.237 397 V HA -0.285 3.836 4.120 0.000 0.000 0.245 397 V C 2.231 178.292 176.094 -0.054 0.000 1.046 397 V CA 1.902 64.184 62.300 -0.031 0.000 1.007 397 V CB -0.448 31.352 31.823 -0.037 0.000 0.638 397 V HN 0.344 nan 8.190 nan 0.000 0.445 398 R N 0.134 120.586 120.500 -0.079 0.000 2.120 398 R HA -0.176 4.164 4.340 0.000 0.000 0.234 398 R C 2.207 178.490 176.300 -0.028 0.000 1.123 398 R CA 1.471 57.513 56.100 -0.098 0.000 0.975 398 R CB -0.747 29.418 30.300 -0.224 0.000 0.866 398 R HN 0.667 nan 8.270 nan 0.000 0.446 399 D N 1.518 121.910 120.400 -0.013 0.000 2.203 399 D HA -0.226 4.414 4.640 0.000 0.000 0.199 399 D C 1.208 177.540 176.300 0.052 0.000 0.997 399 D CA 1.439 55.435 54.000 -0.007 0.000 0.863 399 D CB 0.203 40.958 40.800 -0.074 0.000 0.928 399 D HN 0.279 nan 8.370 nan 0.000 0.458 400 K N -0.294 120.101 120.400 -0.009 0.000 1.991 400 K HA -0.058 4.262 4.320 0.000 0.000 0.207 400 K C 2.419 178.977 176.600 -0.070 0.000 1.045 400 K CA 1.290 57.547 56.287 -0.051 0.000 0.937 400 K CB -0.460 31.996 32.500 -0.075 0.000 0.720 400 K HN 0.035 nan 8.250 nan 0.000 0.438 401 T N 2.001 116.521 114.554 -0.056 0.000 2.685 401 T HA -0.149 4.201 4.350 0.000 0.000 0.268 401 T C 1.733 176.435 174.700 0.003 0.000 1.034 401 T CA 1.490 63.565 62.100 -0.042 0.000 1.149 401 T CB -0.128 68.728 68.868 -0.019 0.000 0.860 401 T HN 0.200 nan 8.240 nan 0.000 0.449 402 M N 1.362 120.995 119.600 0.056 0.000 2.630 402 M HA -0.004 4.476 4.480 0.000 0.000 0.254 402 M C 1.415 177.707 176.300 -0.012 0.000 1.092 402 M CA 0.910 56.291 55.300 0.134 0.000 1.087 402 M CB -0.221 32.509 32.600 0.216 0.000 1.453 402 M HN 0.437 nan 8.290 nan 0.000 0.509 403 Q N -0.237 119.435 119.800 -0.213 0.000 2.263 403 Q HA 0.366 4.706 4.340 0.000 0.000 0.337 403 Q C 0.585 176.236 176.000 -0.581 0.000 0.906 403 Q CA 0.114 55.534 55.803 -0.638 0.000 1.124 403 Q CB 0.151 28.259 28.738 -1.051 0.000 1.255 403 Q HN 0.431 nan 8.270 nan 0.000 0.435 404 G N 1.481 110.141 108.800 -0.232 0.000 2.212 404 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 404 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 404 G C 0.044 174.823 174.900 -0.202 0.000 1.002 404 G CA 0.495 45.493 45.100 -0.170 0.000 0.729 404 G HN 0.573 nan 8.290 nan 0.000 0.517 405 I N 2.686 123.099 120.570 -0.260 0.000 2.325 405 I HA 0.286 4.456 4.170 0.000 0.000 0.291 405 I C -1.571 174.362 176.117 -0.305 0.000 1.019 405 I CA -2.405 58.717 61.300 -0.297 0.000 1.302 405 I CB 1.446 39.292 38.000 -0.256 0.000 1.401 405 I HN -0.091 nan 8.210 nan 0.000 0.485 406 P HA 0.187 nan 4.420 nan 0.000 0.275 406 P C -0.613 176.523 177.300 -0.273 0.000 1.227 406 P CA -0.059 62.850 63.100 -0.319 0.000 0.781 406 P CB 1.098 32.653 31.700 -0.242 0.000 0.906 407 T N -0.409 113.929 114.554 -0.359 0.000 2.654 407 T HA 0.548 4.898 4.350 0.000 0.000 0.289 407 T C -0.354 174.010 174.700 -0.561 0.000 1.062 407 T CA -0.303 61.645 62.100 -0.254 0.000 1.041 407 T CB 1.221 70.023 68.868 -0.110 0.000 1.417 407 T HN 0.335 nan 8.240 nan 0.000 0.510 408 Y N -1.276 119.011 120.300 -0.022 0.000 2.831 408 Y HA 0.184 4.734 4.550 0.000 0.000 0.296 408 Y C 1.208 177.048 175.900 -0.100 0.000 0.958 408 Y CA -0.558 57.499 58.100 -0.071 0.000 1.179 408 Y CB -0.091 38.342 38.460 -0.045 0.000 1.436 408 Y HN 0.532 nan 8.280 nan 0.000 0.588 409 D N 1.449 121.890 120.400 0.068 0.000 2.149 409 D HA -0.207 4.433 4.640 0.000 0.000 0.194 409 D C 1.426 177.723 176.300 -0.005 0.000 1.001 409 D CA 1.843 55.860 54.000 0.029 0.000 0.849 409 D CB -0.201 40.615 40.800 0.027 0.000 0.939 409 D HN 0.425 nan 8.370 nan 0.000 0.449 410 E N 0.109 120.296 120.200 -0.023 0.000 2.331 410 E HA -0.111 4.239 4.350 0.000 0.000 0.199 410 E C 2.014 178.498 176.600 -0.193 0.000 1.008 410 E CA 0.046 56.438 56.400 -0.014 0.000 0.843 410 E CB -0.140 29.574 29.700 0.023 0.000 0.761 410 E HN 0.398 nan 8.360 nan 0.000 0.507 411 L N 0.769 121.848 121.223 -0.239 0.000 2.349 411 L HA -0.191 4.149 4.340 0.000 0.000 0.220 411 L C 2.272 178.940 176.870 -0.337 0.000 1.130 411 L CA 0.925 55.534 54.840 -0.386 0.000 0.791 411 L CB -0.186 41.690 42.059 -0.305 0.000 0.918 411 L HN 0.015 nan 8.230 nan 0.000 0.444 412 K N 0.427 120.731 120.400 -0.160 0.000 2.097 412 K HA -0.197 4.123 4.320 0.000 0.000 0.206 412 K C 1.901 178.517 176.600 0.027 0.000 1.049 412 K CA 1.425 57.685 56.287 -0.045 0.000 0.933 412 K CB -0.588 31.940 32.500 0.046 0.000 0.717 412 K HN 0.559 nan 8.250 nan 0.000 0.442 413 W N 0.271 121.578 121.300 0.012 0.000 2.364 413 W HA -0.164 4.496 4.660 0.000 0.000 0.281 413 W C 1.215 177.760 176.519 0.043 0.000 1.219 413 W CA 0.493 57.866 57.345 0.046 0.000 1.220 413 W CB -0.788 28.671 29.460 -0.001 0.000 1.127 413 W HN -0.087 nan 8.180 nan 0.000 0.556 414 I N 1.664 122.088 120.570 -0.243 0.000 2.623 414 I HA -0.264 3.906 4.170 0.000 0.000 0.261 414 I C 1.075 177.187 176.117 -0.008 0.000 1.204 414 I CA 1.477 62.611 61.300 -0.278 0.000 1.444 414 I CB -0.571 37.094 38.000 -0.558 0.000 1.094 414 I HN -0.104 nan 8.210 nan 0.000 0.451 415 D N -0.687 119.760 120.400 0.078 0.000 2.424 415 D HA -0.057 4.583 4.640 0.000 0.000 0.220 415 D C 1.386 177.797 176.300 0.184 0.000 1.150 415 D CA -0.146 53.901 54.000 0.078 0.000 0.831 415 D CB -0.039 40.768 40.800 0.011 0.000 0.981 415 D HN 0.412 nan 8.370 nan 0.000 0.500 416 W N 1.173 122.526 121.300 0.089 0.000 2.280 416 W HA -0.240 4.420 4.660 0.000 0.000 0.332 416 W C -0.289 176.272 176.519 0.069 0.000 1.300 416 W CA 1.155 58.563 57.345 0.105 0.000 1.274 416 W CB 0.119 29.653 29.460 0.124 0.000 1.141 416 W HN -0.024 nan 8.180 nan 0.000 0.474 417 L N -0.338 120.996 121.223 0.186 0.000 2.334 417 L HA 0.305 4.645 4.340 0.000 0.000 0.276 417 L C -1.127 175.751 176.870 0.014 0.000 1.014 417 L CA -2.183 52.686 54.840 0.049 0.000 0.815 417 L CB 0.341 42.471 42.059 0.118 0.000 1.268 417 L HN -0.322 nan 8.230 nan 0.000 0.428 418 P HA -0.286 nan 4.420 nan 0.000 0.229 418 P C -0.282 177.009 177.300 -0.017 0.000 1.073 418 P CA 1.748 64.839 63.100 -0.015 0.000 1.022 418 P CB -0.149 31.551 31.700 -0.001 0.000 0.752 419 N N -0.209 118.485 118.700 -0.010 0.000 2.817 419 N HA 0.275 5.015 4.740 0.000 0.000 0.234 419 N C 0.380 175.829 175.510 -0.103 0.000 1.066 419 N CA -0.072 52.952 53.050 -0.044 0.000 0.926 419 N CB 0.590 39.067 38.487 -0.017 0.000 1.176 419 N HN 0.043 nan 8.380 nan 0.000 0.506 420 G N 0.871 109.602 108.800 -0.114 0.000 2.353 420 G HA2 0.415 4.376 3.960 0.000 0.000 0.239 420 G HA3 0.415 4.376 3.960 0.000 0.000 0.239 420 G C -0.332 174.391 174.900 -0.295 0.000 1.295 420 G CA -0.128 44.880 45.100 -0.152 0.000 0.884 420 G HN 0.594 nan 8.290 nan 0.000 0.537 421 A N 2.855 125.470 122.820 -0.341 0.000 2.577 421 A HA 0.675 4.995 4.320 0.000 0.000 0.297 421 A C -0.857 176.591 177.584 -0.226 0.000 1.060 421 A CA -0.832 51.026 52.037 -0.299 0.000 0.697 421 A CB 1.442 19.961 19.000 -0.802 0.000 1.281 421 A HN 1.477 nan 8.150 nan 0.000 0.402 422 H N 0.750 119.748 119.070 -0.122 0.000 2.622 422 H HA 0.864 5.420 4.556 0.000 0.000 0.363 422 H C -1.625 173.467 175.328 -0.395 0.000 1.151 422 H CA -1.751 54.114 56.048 -0.306 0.000 1.184 422 H CB 1.248 30.811 29.762 -0.331 0.000 1.643 422 H HN 0.868 nan 8.280 nan 0.000 0.531 423 L N 2.304 123.358 121.223 -0.283 0.000 2.354 423 L HA 0.655 4.996 4.340 0.000 0.000 0.264 423 L C -1.796 174.742 176.870 -0.553 0.000 1.008 423 L CA -0.649 53.969 54.840 -0.370 0.000 0.819 423 L CB 1.596 43.656 42.059 0.001 0.000 1.339 423 L HN 0.485 nan 8.230 nan 0.000 0.420 424 F N 3.143 122.928 119.950 -0.275 0.000 2.522 424 F HA 0.542 5.069 4.527 0.000 0.000 0.324 424 F C -0.663 175.142 175.800 0.010 0.000 1.077 424 F CA -0.530 57.338 58.000 -0.221 0.000 0.944 424 F CB 1.812 40.550 39.000 -0.435 0.000 1.175 424 F HN 0.299 nan 8.300 nan 0.000 0.468 425 F N 1.349 121.333 119.950 0.057 0.000 2.493 425 F HA 0.607 5.135 4.527 0.000 0.000 0.329 425 F C -0.424 175.375 175.800 -0.001 0.000 1.126 425 F CA -1.144 56.856 58.000 0.000 0.000 0.937 425 F CB 1.776 40.709 39.000 -0.111 0.000 1.146 425 F HN 0.299 nan 8.300 nan 0.000 0.442 426 S N 6.593 122.113 115.700 -0.299 0.000 2.327 426 S HA 0.317 4.787 4.470 0.000 0.000 0.203 426 S C -2.846 171.614 174.600 -0.233 0.000 1.326 426 S CA -0.991 57.111 58.200 -0.163 0.000 1.248 426 S CB 0.012 63.407 63.200 0.325 0.000 1.199 426 S HN 0.385 nan 8.310 nan 0.000 0.422 427 P HA 0.190 nan 4.420 nan 0.000 0.271 427 P C -0.116 177.064 177.300 -0.201 0.000 1.216 427 P CA -0.334 62.559 63.100 -0.345 0.000 0.776 427 P CB 0.441 31.847 31.700 -0.490 0.000 0.881 428 I N 1.480 121.997 120.570 -0.089 0.000 2.662 428 I HA 0.494 4.664 4.170 0.000 0.000 0.291 428 I C 0.786 176.880 176.117 -0.038 0.000 1.046 428 I CA -0.447 60.808 61.300 -0.076 0.000 1.361 428 I CB 0.362 38.353 38.000 -0.015 0.000 1.429 428 I HN 0.393 nan 8.210 nan 0.000 0.558 429 A N 5.221 128.047 122.820 0.009 0.000 2.549 429 A HA 0.511 4.831 4.320 0.000 0.000 0.297 429 A C -0.352 177.299 177.584 0.111 0.000 1.061 429 A CA -0.830 51.213 52.037 0.010 0.000 0.690 429 A CB 1.260 20.177 19.000 -0.137 0.000 1.287 429 A HN 0.662 nan 8.150 nan 0.000 0.402 430 K N 0.030 120.543 120.400 0.189 0.000 2.397 430 K HA 0.269 4.589 4.320 0.000 0.000 0.265 430 K C -0.248 176.373 176.600 0.035 0.000 0.982 430 K CA 0.093 56.453 56.287 0.122 0.000 0.931 430 K CB 0.502 33.088 32.500 0.143 0.000 0.943 430 K HN 0.361 nan 8.250 nan 0.000 0.501 431 V N 2.850 122.776 119.914 0.021 0.000 2.112 431 V HA 0.055 4.175 4.120 0.000 0.000 0.271 431 V C -0.294 175.777 176.094 -0.039 0.000 1.465 431 V CA -0.142 62.144 62.300 -0.024 0.000 1.419 431 V CB -0.588 31.237 31.823 0.003 0.000 1.409 431 V HN 0.733 nan 8.190 nan 0.000 0.495 432 S N 0.835 116.505 115.700 -0.051 0.000 2.619 432 S HA 0.570 5.040 4.470 0.000 0.000 0.280 432 S C 1.147 175.693 174.600 -0.090 0.000 1.150 432 S CA 0.056 58.222 58.200 -0.057 0.000 0.978 432 S CB 1.854 65.043 63.200 -0.018 0.000 1.041 432 S HN 0.537 nan 8.310 nan 0.000 0.485 433 G N 2.674 111.399 108.800 -0.123 0.000 2.556 433 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 433 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 433 G C 1.137 175.977 174.900 -0.100 0.000 1.156 433 G CA 1.309 46.315 45.100 -0.157 0.000 0.766 433 G HN 0.909 nan 8.290 nan 0.000 0.583 434 E N 0.607 120.780 120.200 -0.045 0.000 2.110 434 E HA -0.173 4.178 4.350 0.000 0.000 0.193 434 E C 2.011 178.646 176.600 0.058 0.000 0.988 434 E CA 1.586 57.986 56.400 0.001 0.000 0.804 434 E CB -0.305 29.399 29.700 0.007 0.000 0.745 434 E HN 0.396 nan 8.360 nan 0.000 0.458 435 D N 0.050 120.499 120.400 0.082 0.000 2.117 435 D HA -0.047 4.593 4.640 0.000 0.000 0.198 435 D C 1.932 178.336 176.300 0.173 0.000 0.982 435 D CA 1.776 55.912 54.000 0.225 0.000 0.828 435 D CB -0.136 40.815 40.800 0.251 0.000 0.967 435 D HN 0.280 nan 8.370 nan 0.000 0.464 436 A N 0.239 123.038 122.820 -0.035 0.000 1.908 436 A HA -0.176 4.144 4.320 0.000 0.000 0.218 436 A C 2.160 179.687 177.584 -0.095 0.000 1.181 436 A CA 1.452 53.360 52.037 -0.214 0.000 0.627 436 A CB -0.515 18.177 19.000 -0.513 0.000 0.818 436 A HN 0.219 nan 8.150 nan 0.000 0.445 437 M N -1.632 117.943 119.600 -0.041 0.000 2.175 437 M HA -0.073 4.407 4.480 0.000 0.000 0.264 437 M C 2.306 178.705 176.300 0.165 0.000 1.063 437 M CA 1.611 56.953 55.300 0.071 0.000 1.119 437 M CB -1.101 31.525 32.600 0.045 0.000 1.377 437 M HN 0.567 nan 8.290 nan 0.000 0.415 438 M N -0.002 119.711 119.600 0.188 0.000 2.082 438 M HA -0.302 4.178 4.480 0.000 0.000 0.258 438 M C 2.291 178.765 176.300 0.290 0.000 1.071 438 M CA 2.015 57.490 55.300 0.292 0.000 1.103 438 M CB -0.320 32.550 32.600 0.450 0.000 1.307 438 M HN 0.255 nan 8.290 nan 0.000 0.409 439 Q N -1.354 118.521 119.800 0.125 0.000 2.084 439 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 439 Q C 1.962 178.031 176.000 0.115 0.000 0.978 439 Q CA 1.979 57.684 55.803 -0.163 0.000 0.844 439 Q CB -0.319 28.000 28.738 -0.699 0.000 0.898 439 Q HN 0.630 nan 8.270 nan 0.000 0.426 440 Y N 0.557 120.879 120.300 0.036 0.000 2.053 440 Y HA -0.323 4.227 4.550 0.000 0.000 0.277 440 Y C 2.060 177.990 175.900 0.050 0.000 1.159 440 Y CA 1.652 59.801 58.100 0.082 0.000 1.125 440 Y CB -0.959 37.563 38.460 0.105 0.000 0.969 440 Y HN 0.196 nan 8.280 nan 0.000 0.492 441 A N -0.209 122.616 122.820 0.008 0.000 1.870 441 A HA -0.305 4.015 4.320 0.000 0.000 0.219 441 A C 2.424 179.985 177.584 -0.037 0.000 1.224 441 A CA 3.266 55.266 52.037 -0.061 0.000 0.650 441 A CB -1.567 17.471 19.000 0.063 0.000 0.836 441 A HN 0.380 nan 8.150 nan 0.000 0.454 442 V N -0.536 119.426 119.914 0.080 0.000 2.343 442 V HA -0.228 3.892 4.120 0.000 0.000 0.247 442 V C 2.735 178.895 176.094 0.109 0.000 1.051 442 V CA 2.475 64.846 62.300 0.119 0.000 1.036 442 V CB -1.306 30.651 31.823 0.223 0.000 0.654 442 V HN 0.673 nan 8.190 nan 0.000 0.451 443 T N -0.517 114.129 114.554 0.153 0.000 2.708 443 T HA -0.247 4.103 4.350 0.000 0.000 0.266 443 T C 1.960 176.739 174.700 0.131 0.000 1.037 443 T CA 1.918 64.150 62.100 0.221 0.000 1.146 443 T CB -0.174 68.952 68.868 0.429 0.000 0.865 443 T HN 0.420 nan 8.240 nan 0.000 0.435 444 K N 1.150 121.511 120.400 -0.065 0.000 1.991 444 K HA -0.138 4.182 4.320 0.000 0.000 0.212 444 K C 2.420 178.978 176.600 -0.070 0.000 1.049 444 K CA 1.460 57.621 56.287 -0.210 0.000 0.932 444 K CB -0.146 31.973 32.500 -0.635 0.000 0.717 444 K HN 0.126 nan 8.250 nan 0.000 0.441 445 K N 0.174 120.538 120.400 -0.060 0.000 2.089 445 K HA -0.222 4.098 4.320 0.000 0.000 0.210 445 K C 2.077 178.710 176.600 0.055 0.000 1.048 445 K CA 1.493 57.782 56.287 0.004 0.000 0.926 445 K CB 0.026 32.539 32.500 0.021 0.000 0.714 445 K HN 0.059 nan 8.250 nan 0.000 0.448 446 R N 0.357 120.886 120.500 0.049 0.000 2.073 446 R HA -0.057 4.283 4.340 0.000 0.000 0.229 446 R C 2.485 178.844 176.300 0.098 0.000 1.120 446 R CA 1.081 57.211 56.100 0.051 0.000 0.967 446 R CB -1.321 28.934 30.300 -0.076 0.000 0.862 446 R HN 0.351 nan 8.270 nan 0.000 0.436 447 C N 0.691 120.046 119.300 0.091 0.000 2.413 447 C HA -0.109 4.351 4.460 0.000 0.000 0.276 447 C C 2.741 177.804 174.990 0.123 0.000 1.248 447 C CA 0.697 59.782 59.018 0.112 0.000 1.742 447 C CB -0.733 27.091 27.740 0.142 0.000 2.017 447 C HN 0.473 nan 8.230 nan 0.000 0.481 448 Q N 0.859 120.719 119.800 0.099 0.000 2.096 448 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 448 Q C 1.976 178.043 176.000 0.113 0.000 0.982 448 Q CA 1.836 57.693 55.803 0.089 0.000 0.850 448 Q CB -0.189 28.583 28.738 0.056 0.000 0.901 448 Q HN 0.671 nan 8.270 nan 0.000 0.422 449 E N -1.129 119.169 120.200 0.163 0.000 2.152 449 E HA -0.039 4.311 4.350 0.000 0.000 0.192 449 E C 1.199 177.911 176.600 0.187 0.000 0.983 449 E CA 0.710 57.222 56.400 0.186 0.000 0.818 449 E CB -0.018 29.866 29.700 0.307 0.000 0.758 449 E HN 0.368 nan 8.360 nan 0.000 0.467 450 A N 0.767 123.768 122.820 0.301 0.000 2.276 450 A HA 0.246 4.566 4.320 0.000 0.000 0.212 450 A C 1.351 179.018 177.584 0.138 0.000 1.230 450 A CA 0.534 52.721 52.037 0.249 0.000 0.844 450 A CB -0.690 18.518 19.000 0.346 0.000 0.860 450 A HN 0.251 nan 8.150 nan 0.000 0.486 451 G N -0.392 108.475 108.800 0.113 0.000 2.386 451 G HA2 -0.213 3.747 3.960 0.000 0.000 0.295 451 G HA3 -0.213 3.747 3.960 0.000 0.000 0.295 451 G C -0.189 174.780 174.900 0.115 0.000 0.979 451 G CA 0.820 45.977 45.100 0.095 0.000 1.193 451 G HN 0.527 nan 8.290 nan 0.000 0.508 452 L N -0.423 120.873 121.223 0.123 0.000 2.354 452 L HA 0.471 4.811 4.340 0.000 0.000 0.264 452 L C -0.278 176.662 176.870 0.115 0.000 1.008 452 L CA -1.204 53.714 54.840 0.129 0.000 0.819 452 L CB 1.737 43.867 42.059 0.119 0.000 1.339 452 L HN 0.013 nan 8.230 nan 0.000 0.420 453 D N 1.732 122.199 120.400 0.111 0.000 2.317 453 D HA 0.123 4.763 4.640 0.000 0.000 0.252 453 D C -0.603 175.671 176.300 -0.044 0.000 1.174 453 D CA 0.041 54.074 54.000 0.055 0.000 0.866 453 D CB 1.078 41.904 40.800 0.044 0.000 1.127 453 D HN 0.187 nan 8.370 nan 0.000 0.467 454 F N 4.414 124.254 119.950 -0.182 0.000 2.506 454 F HA 0.226 4.753 4.527 0.000 0.000 0.371 454 F C -0.272 175.216 175.800 -0.521 0.000 1.078 454 F CA -0.127 57.691 58.000 -0.302 0.000 1.195 454 F CB 0.133 38.947 39.000 -0.309 0.000 1.099 454 F HN 0.188 nan 8.300 nan 0.000 0.548 455 I N 6.561 126.485 120.570 -1.077 0.000 2.447 455 I HA 0.610 4.780 4.170 0.000 0.000 0.287 455 I C 0.110 175.492 176.117 -1.225 0.000 1.023 455 I CA -0.663 60.042 61.300 -0.991 0.000 1.083 455 I CB 1.486 39.016 38.000 -0.783 0.000 1.245 455 I HN 0.750 nan 8.210 nan 0.000 0.434 456 G N 3.376 111.626 108.800 -0.916 0.000 2.695 456 G HA2 0.789 4.749 3.960 0.000 0.000 0.290 456 G HA3 0.789 4.749 3.960 0.000 0.000 0.290 456 G C -1.286 173.509 174.900 -0.176 0.000 1.410 456 G CA -0.420 44.345 45.100 -0.560 0.000 0.844 456 G HN 0.423 nan 8.290 nan 0.000 0.478 457 T N -0.034 114.429 114.554 -0.152 0.000 2.906 457 T HA 0.653 5.004 4.350 0.000 0.000 0.295 457 T C -1.059 173.603 174.700 -0.063 0.000 1.075 457 T CA -0.305 61.795 62.100 0.000 0.000 1.005 457 T CB 1.483 70.336 68.868 -0.024 0.000 1.136 457 T HN 0.306 nan 8.240 nan 0.000 0.498 458 F N 1.409 121.511 119.950 0.254 0.000 2.440 458 F HA 0.644 5.171 4.527 0.000 0.000 0.328 458 F C 1.146 177.010 175.800 0.106 0.000 1.070 458 F CA -0.842 57.257 58.000 0.164 0.000 1.011 458 F CB 1.450 40.482 39.000 0.053 0.000 1.226 458 F HN 0.560 nan 8.300 nan 0.000 0.491 459 T N -1.433 113.286 114.554 0.275 0.000 2.861 459 T HA 0.659 5.009 4.350 0.000 0.000 0.287 459 T C -1.041 173.762 174.700 0.173 0.000 1.003 459 T CA -0.908 61.298 62.100 0.178 0.000 0.977 459 T CB 1.301 70.261 68.868 0.153 0.000 0.996 459 T HN 0.360 nan 8.240 nan 0.000 0.448 460 V N 3.023 123.034 119.914 0.161 0.000 2.368 460 V HA 0.616 4.736 4.120 0.000 0.000 0.266 460 V C 1.266 177.431 176.094 0.119 0.000 1.045 460 V CA -0.432 61.964 62.300 0.161 0.000 0.899 460 V CB 0.305 32.259 31.823 0.218 0.000 1.006 460 V HN 1.183 nan 8.190 nan 0.000 0.470 461 G N 2.836 111.698 108.800 0.104 0.000 2.588 461 G HA2 0.388 4.348 3.960 0.000 0.000 0.281 461 G HA3 0.388 4.348 3.960 0.000 0.000 0.281 461 G C 0.676 175.635 174.900 0.097 0.000 1.236 461 G CA -0.616 44.533 45.100 0.082 0.000 0.969 461 G HN 0.587 nan 8.290 nan 0.000 0.504 462 M N -0.628 119.025 119.600 0.088 0.000 2.082 462 M HA -0.019 4.461 4.480 0.000 0.000 0.258 462 M C 2.101 178.448 176.300 0.079 0.000 1.069 462 M CA 1.828 57.179 55.300 0.084 0.000 1.102 462 M CB -0.255 32.389 32.600 0.074 0.000 1.336 462 M HN 0.552 nan 8.290 nan 0.000 0.404 463 R N -0.927 119.621 120.500 0.079 0.000 2.541 463 R HA 0.181 4.521 4.340 0.000 0.000 0.332 463 R C -0.835 175.511 176.300 0.077 0.000 0.951 463 R CA 0.171 56.312 56.100 0.068 0.000 1.136 463 R CB 0.835 31.172 30.300 0.062 0.000 1.449 463 R HN 0.497 nan 8.270 nan 0.000 0.531 464 E N -0.616 119.641 120.200 0.096 0.000 2.458 464 E HA 0.447 4.797 4.350 0.000 0.000 0.278 464 E C -1.034 175.646 176.600 0.133 0.000 1.004 464 E CA -0.819 55.648 56.400 0.112 0.000 0.823 464 E CB 1.354 31.131 29.700 0.129 0.000 1.396 464 E HN -0.140 nan 8.360 nan 0.000 0.463 465 M N 0.981 120.670 119.600 0.148 0.000 2.326 465 M HA 0.362 4.842 4.480 0.000 0.000 0.292 465 M C -1.561 174.880 176.300 0.235 0.000 1.081 465 M CA -0.788 54.630 55.300 0.196 0.000 0.919 465 M CB 2.195 34.882 32.600 0.146 0.000 1.634 465 M HN 0.597 nan 8.290 nan 0.000 0.451 466 H N 1.289 120.373 119.070 0.023 0.000 2.604 466 H HA 0.311 4.867 4.556 0.000 0.000 0.306 466 H C -0.815 174.531 175.328 0.031 0.000 1.075 466 H CA 0.166 56.156 56.048 -0.097 0.000 1.357 466 H CB 0.301 29.893 29.762 -0.284 0.000 1.426 466 H HN 0.368 nan 8.280 nan 0.000 0.470 467 H N 4.532 123.560 119.070 -0.070 0.000 2.685 467 H HA 0.243 4.799 4.556 0.000 0.000 0.307 467 H C -0.963 174.191 175.328 -0.290 0.000 1.017 467 H CA -1.004 54.920 56.048 -0.206 0.000 1.237 467 H CB 0.020 29.655 29.762 -0.212 0.000 1.409 467 H HN 0.444 nan 8.280 nan 0.000 0.488 468 I N 7.400 127.737 120.570 -0.388 0.000 2.282 468 I HA 0.088 4.258 4.170 0.000 0.000 0.290 468 I C 0.064 175.869 176.117 -0.521 0.000 1.090 468 I CA -0.603 60.454 61.300 -0.405 0.000 1.231 468 I CB 0.336 38.152 38.000 -0.306 0.000 1.434 468 I HN 0.353 nan 8.210 nan 0.000 0.487 469 V N 5.761 125.311 119.914 -0.608 0.000 2.485 469 V HA -0.050 4.070 4.120 0.000 0.000 0.287 469 V C 0.564 176.519 176.094 -0.231 0.000 1.022 469 V CA -0.012 61.992 62.300 -0.492 0.000 1.067 469 V CB 0.631 32.325 31.823 -0.214 0.000 0.967 469 V HN 0.751 nan 8.190 nan 0.000 0.479 470 C N 7.467 126.556 119.300 -0.352 0.000 2.138 470 C HA 0.412 4.872 4.460 0.000 0.000 0.398 470 C C 0.697 175.567 174.990 -0.199 0.000 1.029 470 C CA -0.952 57.964 59.018 -0.170 0.000 1.426 470 C CB -1.719 25.726 27.740 -0.492 0.000 1.652 470 C HN 0.649 nan 8.230 nan 0.000 0.486 471 I N 3.280 123.802 120.570 -0.080 0.000 2.533 471 I HA 0.248 4.418 4.170 0.000 0.000 0.284 471 I C 0.315 176.505 176.117 0.121 0.000 1.109 471 I CA 0.605 61.906 61.300 0.003 0.000 1.412 471 I CB 0.391 38.412 38.000 0.036 0.000 1.396 471 I HN 0.368 nan 8.210 nan 0.000 0.543 472 V N 8.017 128.025 119.914 0.157 0.000 2.638 472 V HA 0.733 4.853 4.120 0.000 0.000 0.306 472 V C -1.053 175.195 176.094 0.256 0.000 1.052 472 V CA -0.438 61.968 62.300 0.177 0.000 0.885 472 V CB 1.729 33.681 31.823 0.214 0.000 0.999 472 V HN 0.628 nan 8.190 nan 0.000 0.424 473 F N 2.777 122.802 119.950 0.125 0.000 2.664 473 F HA 0.753 5.280 4.527 0.000 0.000 0.317 473 F C -0.801 175.060 175.800 0.102 0.000 1.108 473 F CA -1.204 56.864 58.000 0.113 0.000 0.957 473 F CB 1.450 40.504 39.000 0.090 0.000 1.365 473 F HN 0.641 nan 8.300 nan 0.000 0.475 474 N N 0.844 119.706 118.700 0.270 0.000 2.426 474 N HA 0.245 4.985 4.740 0.000 0.000 0.257 474 N C -0.076 175.585 175.510 0.251 0.000 1.002 474 N CA -0.721 52.408 53.050 0.132 0.000 0.942 474 N CB 1.597 40.142 38.487 0.096 0.000 1.112 474 N HN 0.758 nan 8.380 nan 0.000 0.499 475 K N 2.405 122.901 120.400 0.160 0.000 2.360 475 K HA -0.101 4.219 4.320 0.000 0.000 0.201 475 K C 0.622 177.397 176.600 0.291 0.000 1.046 475 K CA 1.115 57.591 56.287 0.314 0.000 0.940 475 K CB 0.058 32.652 32.500 0.157 0.000 0.748 475 K HN 0.538 nan 8.250 nan 0.000 0.465 476 K N 0.878 121.389 120.400 0.184 0.000 2.444 476 K HA 0.008 4.328 4.320 0.000 0.000 0.193 476 K C -0.043 176.626 176.600 0.116 0.000 1.024 476 K CA 0.173 56.543 56.287 0.138 0.000 1.077 476 K CB 0.192 32.747 32.500 0.092 0.000 0.833 476 K HN 0.088 nan 8.250 nan 0.000 0.517 477 D N 1.289 121.775 120.400 0.142 0.000 2.441 477 D HA 0.079 4.719 4.640 0.000 0.000 0.221 477 D C 0.837 177.196 176.300 0.098 0.000 1.156 477 D CA -0.271 53.795 54.000 0.111 0.000 0.896 477 D CB 0.781 41.653 40.800 0.119 0.000 1.028 477 D HN -0.124 nan 8.370 nan 0.000 0.509 478 L N 3.860 125.121 121.223 0.063 0.000 2.131 478 L HA -0.074 4.266 4.340 0.000 0.000 0.210 478 L C 2.353 179.233 176.870 0.017 0.000 1.092 478 L CA 1.000 55.861 54.840 0.035 0.000 0.759 478 L CB -0.435 41.634 42.059 0.016 0.000 0.903 478 L HN 0.508 nan 8.230 nan 0.000 0.435 479 I N -1.121 119.461 120.570 0.021 0.000 2.546 479 I HA -0.219 3.951 4.170 0.000 0.000 0.255 479 I C 2.609 178.735 176.117 0.015 0.000 1.163 479 I CA 0.933 62.238 61.300 0.009 0.000 1.457 479 I CB 0.063 38.068 38.000 0.009 0.000 1.092 479 I HN 0.435 nan 8.210 nan 0.000 0.434 480 Q N 0.684 120.506 119.800 0.038 0.000 2.165 480 Q HA -0.132 4.208 4.340 0.000 0.000 0.197 480 Q C 2.114 178.096 176.000 -0.029 0.000 0.952 480 Q CA 0.768 56.599 55.803 0.047 0.000 0.848 480 Q CB 0.253 29.062 28.738 0.119 0.000 0.931 480 Q HN 0.319 nan 8.270 nan 0.000 0.470 481 K N 0.327 120.698 120.400 -0.048 0.000 2.015 481 K HA -0.236 4.084 4.320 0.000 0.000 0.216 481 K C 2.189 178.714 176.600 -0.125 0.000 1.052 481 K CA 1.654 57.840 56.287 -0.169 0.000 0.937 481 K CB -0.257 32.221 32.500 -0.037 0.000 0.719 481 K HN 0.128 nan 8.250 nan 0.000 0.446 482 R N 1.072 121.544 120.500 -0.046 0.000 2.105 482 R HA -0.102 4.238 4.340 0.000 0.000 0.239 482 R C 2.287 178.608 176.300 0.034 0.000 1.135 482 R CA 1.352 57.446 56.100 -0.011 0.000 0.967 482 R CB 0.005 30.297 30.300 -0.013 0.000 0.861 482 R HN 0.176 nan 8.270 nan 0.000 0.442 483 K N -0.080 120.336 120.400 0.028 0.000 2.057 483 K HA -0.108 4.212 4.320 0.000 0.000 0.207 483 K C 2.030 178.715 176.600 0.142 0.000 1.049 483 K CA 1.217 57.562 56.287 0.097 0.000 0.931 483 K CB -0.160 32.380 32.500 0.065 0.000 0.714 483 K HN 0.058 nan 8.250 nan 0.000 0.440 484 V N 1.624 121.531 119.914 -0.012 0.000 2.407 484 V HA -0.241 3.879 4.120 0.000 0.000 0.248 484 V C 2.160 178.216 176.094 -0.063 0.000 1.055 484 V CA 1.632 63.873 62.300 -0.099 0.000 1.049 484 V CB -0.374 31.221 31.823 -0.380 0.000 0.662 484 V HN 0.366 nan 8.190 nan 0.000 0.455 485 Q N -1.896 117.913 119.800 0.014 0.000 2.364 485 Q HA -0.252 4.088 4.340 0.000 0.000 0.209 485 Q C 1.924 178.028 176.000 0.173 0.000 0.977 485 Q CA 1.831 57.725 55.803 0.151 0.000 0.885 485 Q CB -0.138 28.682 28.738 0.137 0.000 0.941 485 Q HN 0.884 nan 8.270 nan 0.000 0.464 486 W N -0.280 121.009 121.300 -0.019 0.000 2.640 486 W HA 0.017 4.677 4.660 0.000 0.000 0.268 486 W C 1.332 177.819 176.519 -0.053 0.000 1.263 486 W CA 0.100 57.435 57.345 -0.017 0.000 1.344 486 W CB 0.013 29.461 29.460 -0.019 0.000 1.093 486 W HN 0.091 nan 8.180 nan 0.000 0.603 487 L N 1.264 122.368 121.223 -0.197 0.000 1.973 487 L HA -0.088 4.252 4.340 0.000 0.000 0.208 487 L C 2.585 179.108 176.870 -0.577 0.000 1.073 487 L CA 2.678 57.223 54.840 -0.491 0.000 0.746 487 L CB -1.377 40.580 42.059 -0.170 0.000 0.891 487 L HN 0.130 nan 8.230 nan 0.000 0.433 488 M N -0.464 118.837 119.600 -0.499 0.000 2.088 488 M HA -0.267 4.213 4.480 0.000 0.000 0.256 488 M C 2.332 178.285 176.300 -0.578 0.000 1.071 488 M CA 1.934 56.824 55.300 -0.684 0.000 1.097 488 M CB -0.348 31.665 32.600 -0.979 0.000 1.315 488 M HN 0.166 nan 8.290 nan 0.000 0.406 489 R N -1.123 119.175 120.500 -0.338 0.000 2.120 489 R HA -0.101 4.239 4.340 0.000 0.000 0.234 489 R C 1.997 178.124 176.300 -0.287 0.000 1.123 489 R CA 1.927 57.930 56.100 -0.162 0.000 0.975 489 R CB -1.087 29.230 30.300 0.028 0.000 0.866 489 R HN 0.511 nan 8.270 nan 0.000 0.446 490 T N 1.755 115.994 114.554 -0.525 0.000 2.770 490 T HA -0.043 4.307 4.350 0.000 0.000 0.263 490 T C 2.083 176.528 174.700 -0.426 0.000 1.039 490 T CA 0.765 62.542 62.100 -0.537 0.000 1.142 490 T CB -0.192 68.108 68.868 -0.947 0.000 0.868 490 T HN 0.105 nan 8.240 nan 0.000 0.435 491 L N 0.366 121.246 121.223 -0.572 0.000 2.012 491 L HA -0.093 4.247 4.340 0.000 0.000 0.210 491 L C 2.506 179.073 176.870 -0.506 0.000 1.073 491 L CA 1.371 55.834 54.840 -0.629 0.000 0.748 491 L CB -0.641 40.760 42.059 -1.097 0.000 0.891 491 L HN 0.234 nan 8.230 nan 0.000 0.431 492 I N -0.319 119.933 120.570 -0.530 0.000 2.194 492 I HA -0.346 3.824 4.170 0.000 0.000 0.246 492 I C 2.087 178.204 176.117 -0.001 0.000 1.093 492 I CA 1.372 62.593 61.300 -0.132 0.000 1.355 492 I CB -0.399 37.578 38.000 -0.038 0.000 1.046 492 I HN 0.282 nan 8.210 nan 0.000 0.413 493 D N 0.588 120.955 120.400 -0.056 0.000 2.077 493 D HA -0.163 4.477 4.640 0.000 0.000 0.196 493 D C 1.893 178.210 176.300 0.028 0.000 0.986 493 D CA 1.198 55.194 54.000 -0.008 0.000 0.829 493 D CB -0.314 40.468 40.800 -0.030 0.000 0.983 493 D HN 0.194 nan 8.370 nan 0.000 0.453 494 D N -0.254 120.157 120.400 0.019 0.000 2.106 494 D HA -0.146 4.495 4.640 0.000 0.000 0.191 494 D C 2.271 178.673 176.300 0.169 0.000 0.997 494 D CA 0.828 54.873 54.000 0.075 0.000 0.834 494 D CB -0.480 40.358 40.800 0.065 0.000 0.956 494 D HN 0.223 nan 8.370 nan 0.000 0.448 495 C N 0.962 120.424 119.300 0.270 0.000 2.425 495 C HA -0.016 4.444 4.460 0.000 0.000 0.277 495 C C 2.870 178.045 174.990 0.309 0.000 1.280 495 C CA 0.586 59.894 59.018 0.483 0.000 1.744 495 C CB -1.058 27.047 27.740 0.608 0.000 1.989 495 C HN 0.365 nan 8.230 nan 0.000 0.491 496 A N 0.674 123.595 122.820 0.170 0.000 1.902 496 A HA 0.037 4.358 4.320 0.000 0.000 0.217 496 A C 2.330 179.919 177.584 0.008 0.000 1.181 496 A CA 2.007 54.078 52.037 0.057 0.000 0.623 496 A CB -0.826 18.188 19.000 0.022 0.000 0.818 496 A HN 0.593 nan 8.150 nan 0.000 0.443 497 A N -0.532 122.302 122.820 0.023 0.000 2.172 497 A HA -0.054 4.266 4.320 0.000 0.000 0.216 497 A C 1.324 178.869 177.584 -0.065 0.000 1.154 497 A CA 1.187 53.219 52.037 -0.008 0.000 0.701 497 A CB -0.300 18.708 19.000 0.014 0.000 0.789 497 A HN 0.538 nan 8.150 nan 0.000 0.465 498 N N -0.701 117.929 118.700 -0.115 0.000 2.275 498 N HA 0.231 4.971 4.740 0.000 0.000 0.236 498 N C 0.694 175.830 175.510 -0.623 0.000 1.154 498 N CA 0.706 53.550 53.050 -0.344 0.000 0.866 498 N CB 0.751 38.990 38.487 -0.412 0.000 1.093 498 N HN 0.508 nan 8.380 nan 0.000 0.515 499 G N 0.731 109.317 108.800 -0.356 0.000 2.182 499 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 499 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 499 G C -0.882 173.836 174.900 -0.303 0.000 1.042 499 G CA -0.370 44.528 45.100 -0.337 0.000 0.775 499 G HN 0.231 nan 8.290 nan 0.000 0.501 500 W N -0.136 121.173 121.300 0.015 0.000 2.715 500 W HA 0.655 5.315 4.660 0.000 0.000 0.331 500 W C 0.462 176.985 176.519 0.006 0.000 1.031 500 W CA -1.165 56.199 57.345 0.031 0.000 1.237 500 W CB 1.782 31.286 29.460 0.074 0.000 1.378 500 W HN 0.506 nan 8.180 nan 0.000 0.454 501 G N 0.739 109.674 108.800 0.225 0.000 2.437 501 G HA2 0.581 4.541 3.960 0.000 0.000 0.319 501 G HA3 0.581 4.541 3.960 0.000 0.000 0.319 501 G C -0.312 174.732 174.900 0.241 0.000 1.158 501 G CA -0.648 44.510 45.100 0.096 0.000 0.899 501 G HN 0.462 nan 8.290 nan 0.000 0.502 502 G N -1.024 107.947 108.800 0.285 0.000 2.356 502 G HA2 0.393 4.353 3.960 0.000 0.000 0.298 502 G HA3 0.393 4.353 3.960 0.000 0.000 0.298 502 G C 0.329 175.396 174.900 0.278 0.000 1.145 502 G CA -0.263 44.985 45.100 0.247 0.000 0.850 502 G HN 0.761 nan 8.290 nan 0.000 0.487 503 Y N 1.714 122.018 120.300 0.007 0.000 2.517 503 Y HA 0.320 4.870 4.550 0.000 0.000 0.281 503 Y C 0.886 176.744 175.900 -0.069 0.000 1.125 503 Y CA -0.139 57.922 58.100 -0.065 0.000 1.283 503 Y CB 0.280 38.596 38.460 -0.240 0.000 1.042 503 Y HN 0.542 nan 8.280 nan 0.000 0.547 504 R N 0.389 120.507 120.500 -0.637 0.000 2.579 504 R HA 0.486 4.826 4.340 0.000 0.000 0.260 504 R C -1.653 174.462 176.300 -0.309 0.000 1.103 504 R CA 0.152 55.790 56.100 -0.771 0.000 0.942 504 R CB 0.992 30.407 30.300 -1.476 0.000 1.251 504 R HN 0.207 nan 8.270 nan 0.000 0.450 505 T N -0.522 113.901 114.554 -0.219 0.000 2.669 505 T HA 0.426 4.776 4.350 0.000 0.000 0.283 505 T C -0.931 173.953 174.700 0.306 0.000 1.019 505 T CA -0.857 61.357 62.100 0.189 0.000 1.039 505 T CB 0.858 69.909 68.868 0.305 0.000 1.374 505 T HN 0.654 nan 8.240 nan 0.000 0.523 506 H N -0.114 119.222 119.070 0.444 0.000 2.496 506 H HA 0.445 5.001 4.556 0.000 0.000 0.342 506 H C 1.166 176.637 175.328 0.238 0.000 1.170 506 H CA -0.843 55.456 56.048 0.419 0.000 1.274 506 H CB 1.129 31.188 29.762 0.496 0.000 1.538 506 H HN 0.584 nan 8.280 nan 0.000 0.542 507 L N 2.138 123.060 121.223 -0.501 0.000 2.034 507 L HA -0.260 4.081 4.340 0.000 0.000 0.217 507 L C 2.059 178.909 176.870 -0.032 0.000 1.077 507 L CA 2.004 56.585 54.840 -0.431 0.000 0.769 507 L CB -0.641 40.664 42.059 -1.255 0.000 0.890 507 L HN 0.654 nan 8.230 nan 0.000 0.435 508 A N -1.978 121.003 122.820 0.268 0.000 2.370 508 A HA 0.178 4.498 4.320 0.000 0.000 0.238 508 A C 0.648 177.758 177.584 -0.791 0.000 1.289 508 A CA 0.083 52.072 52.037 -0.080 0.000 0.885 508 A CB -0.389 18.559 19.000 -0.086 0.000 0.961 508 A HN 0.431 nan 8.150 nan 0.000 0.499 509 F N -2.852 117.268 119.950 0.283 0.000 2.901 509 F HA 0.329 4.856 4.527 0.000 0.000 0.329 509 F C 1.390 177.299 175.800 0.181 0.000 1.185 509 F CA -0.142 57.983 58.000 0.208 0.000 1.114 509 F CB -0.234 38.875 39.000 0.182 0.000 1.199 509 F HN 0.091 nan 8.300 nan 0.000 0.513 510 M N 0.067 119.809 119.600 0.238 0.000 2.160 510 M HA -0.097 4.383 4.480 0.000 0.000 0.264 510 M C 1.703 178.102 176.300 0.166 0.000 1.073 510 M CA 1.625 57.023 55.300 0.165 0.000 1.142 510 M CB -0.121 32.518 32.600 0.064 0.000 1.358 510 M HN 0.016 nan 8.290 nan 0.000 0.422 511 D N -0.053 120.462 120.400 0.192 0.000 2.117 511 D HA -0.214 4.426 4.640 0.000 0.000 0.197 511 D C 1.859 178.284 176.300 0.208 0.000 0.987 511 D CA 1.302 55.434 54.000 0.219 0.000 0.829 511 D CB -0.302 40.677 40.800 0.298 0.000 0.961 511 D HN 0.494 nan 8.370 nan 0.000 0.460 512 Q N 0.524 120.452 119.800 0.213 0.000 1.993 512 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 512 Q C 2.488 178.614 176.000 0.209 0.000 0.984 512 Q CA 0.965 56.891 55.803 0.205 0.000 0.837 512 Q CB -0.169 28.703 28.738 0.224 0.000 0.902 512 Q HN 0.179 nan 8.270 nan 0.000 0.423 513 I N 0.455 121.172 120.570 0.245 0.000 2.185 513 I HA -0.341 3.829 4.170 0.000 0.000 0.246 513 I C 2.498 178.807 176.117 0.321 0.000 1.088 513 I CA 1.315 62.773 61.300 0.265 0.000 1.347 513 I CB -0.127 38.053 38.000 0.300 0.000 1.041 513 I HN 0.424 nan 8.210 nan 0.000 0.415 514 M N 0.601 120.380 119.600 0.298 0.000 2.117 514 M HA -0.234 4.246 4.480 0.000 0.000 0.262 514 M C 2.034 178.526 176.300 0.321 0.000 1.065 514 M CA 1.867 57.372 55.300 0.341 0.000 1.114 514 M CB -0.407 32.332 32.600 0.231 0.000 1.361 514 M HN 0.116 nan 8.290 nan 0.000 0.408 515 E N -1.151 119.188 120.200 0.232 0.000 2.409 515 E HA -0.124 4.226 4.350 0.000 0.000 0.198 515 E C 1.656 178.346 176.600 0.150 0.000 1.024 515 E CA 1.537 58.049 56.400 0.187 0.000 0.861 515 E CB -0.479 29.316 29.700 0.158 0.000 0.788 515 E HN 0.529 nan 8.360 nan 0.000 0.521 516 T N -0.944 113.686 114.554 0.126 0.000 2.942 516 T HA -0.053 4.298 4.350 0.000 0.000 0.265 516 T C 0.036 174.662 174.700 -0.124 0.000 1.062 516 T CA 0.591 62.681 62.100 -0.018 0.000 1.139 516 T CB -0.215 68.603 68.868 -0.084 0.000 0.883 516 T HN 0.240 nan 8.240 nan 0.000 0.468 517 Y N 2.927 123.308 120.300 0.134 0.000 2.873 517 Y HA 0.212 4.762 4.550 0.000 0.000 0.375 517 Y C 1.010 177.018 175.900 0.180 0.000 1.070 517 Y CA -0.802 57.367 58.100 0.115 0.000 1.644 517 Y CB -0.608 37.886 38.460 0.058 0.000 1.495 517 Y HN 0.234 nan 8.280 nan 0.000 0.494 518 N N -1.000 117.846 118.700 0.244 0.000 2.597 518 N HA -0.082 4.659 4.740 0.000 0.000 0.269 518 N C -0.284 175.369 175.510 0.238 0.000 1.204 518 N CA -0.450 52.741 53.050 0.235 0.000 0.947 518 N CB -0.429 38.155 38.487 0.161 0.000 1.258 518 N HN 0.411 nan 8.380 nan 0.000 0.508 519 W N 2.162 123.525 121.300 0.105 0.000 2.123 519 W HA 0.149 4.809 4.660 0.000 0.000 0.351 519 W C 0.822 177.387 176.519 0.077 0.000 1.292 519 W CA 0.415 57.802 57.345 0.070 0.000 1.263 519 W CB 0.061 29.551 29.460 0.051 0.000 1.165 519 W HN 0.541 nan 8.180 nan 0.000 0.590 520 N N 4.641 122.711 118.700 -1.051 0.000 2.669 520 N HA -0.348 4.393 4.740 0.000 0.000 0.266 520 N C -0.300 174.971 175.510 -0.399 0.000 1.024 520 N CA 0.731 53.160 53.050 -1.035 0.000 0.766 520 N CB -1.062 36.425 38.487 -1.667 0.000 0.898 520 N HN 0.738 nan 8.380 nan 0.000 0.548 521 N N 0.073 118.637 118.700 -0.225 0.000 2.707 521 N HA -0.207 4.533 4.740 0.000 0.000 0.253 521 N C -0.185 175.324 175.510 -0.001 0.000 0.998 521 N CA 1.467 54.467 53.050 -0.082 0.000 0.751 521 N CB -1.373 37.065 38.487 -0.081 0.000 0.920 521 N HN 0.653 nan 8.380 nan 0.000 0.539 522 S N -2.777 112.956 115.700 0.056 0.000 3.361 522 S HA -0.254 4.217 4.470 0.000 0.000 0.288 522 S C 1.392 176.107 174.600 0.192 0.000 1.269 522 S CA 1.083 59.377 58.200 0.155 0.000 0.976 522 S CB -1.385 61.903 63.200 0.146 0.000 1.162 522 S HN 0.741 nan 8.310 nan 0.000 0.643 523 S N 0.132 115.928 115.700 0.160 0.000 2.393 523 S HA -0.250 4.220 4.470 0.000 0.000 0.234 523 S C 1.337 176.112 174.600 0.291 0.000 1.064 523 S CA 2.260 60.571 58.200 0.185 0.000 1.088 523 S CB -0.393 62.904 63.200 0.162 0.000 0.939 523 S HN 0.643 nan 8.310 nan 0.000 0.448 524 F N 1.563 121.633 119.950 0.201 0.000 2.063 524 F HA -0.130 4.397 4.527 0.000 0.000 0.298 524 F C 1.958 177.874 175.800 0.193 0.000 1.109 524 F CA 1.946 60.070 58.000 0.206 0.000 1.212 524 F CB -0.881 38.231 39.000 0.187 0.000 0.973 524 F HN 0.321 nan 8.300 nan 0.000 0.480 525 L N 0.691 121.984 121.223 0.117 0.000 2.093 525 L HA -0.133 4.207 4.340 0.000 0.000 0.208 525 L C 2.459 179.330 176.870 0.001 0.000 1.085 525 L CA 1.593 56.418 54.840 -0.025 0.000 0.755 525 L CB -0.771 41.353 42.059 0.108 0.000 0.904 525 L HN 0.001 nan 8.230 nan 0.000 0.435 526 R N -1.181 119.377 120.500 0.096 0.000 2.096 526 R HA -0.172 4.168 4.340 0.000 0.000 0.235 526 R C 2.214 178.576 176.300 0.103 0.000 1.127 526 R CA 1.530 57.691 56.100 0.102 0.000 0.968 526 R CB -1.230 29.139 30.300 0.115 0.000 0.861 526 R HN 0.393 nan 8.270 nan 0.000 0.440 527 F N 2.626 122.544 119.950 -0.052 0.000 2.102 527 F HA -0.112 4.415 4.527 0.000 0.000 0.298 527 F C 1.889 177.605 175.800 -0.140 0.000 1.105 527 F CA 1.248 59.204 58.000 -0.075 0.000 1.239 527 F CB -0.412 38.553 39.000 -0.057 0.000 0.991 527 F HN -0.043 nan 8.300 nan 0.000 0.474 528 N N 0.612 119.129 118.700 -0.305 0.000 2.244 528 N HA -0.148 4.592 4.740 0.000 0.000 0.183 528 N C 1.686 177.019 175.510 -0.295 0.000 1.016 528 N CA 1.406 54.189 53.050 -0.445 0.000 0.866 528 N CB -0.245 37.937 38.487 -0.509 0.000 0.980 528 N HN 0.545 nan 8.380 nan 0.000 0.430 529 E N 0.326 120.431 120.200 -0.157 0.000 2.106 529 E HA -0.073 4.277 4.350 0.000 0.000 0.192 529 E C 2.004 178.552 176.600 -0.087 0.000 0.984 529 E CA 0.506 56.863 56.400 -0.072 0.000 0.806 529 E CB 0.122 29.849 29.700 0.046 0.000 0.750 529 E HN 0.057 nan 8.360 nan 0.000 0.458 530 V N 1.791 121.640 119.914 -0.109 0.000 2.220 530 V HA -0.298 3.822 4.120 0.000 0.000 0.246 530 V C 2.393 178.385 176.094 -0.170 0.000 1.049 530 V CA 1.729 63.966 62.300 -0.105 0.000 1.003 530 V CB -0.564 31.220 31.823 -0.065 0.000 0.634 530 V HN 0.238 nan 8.190 nan 0.000 0.444 531 L N 0.010 121.045 121.223 -0.313 0.000 1.997 531 L HA -0.293 4.047 4.340 0.000 0.000 0.216 531 L C 2.607 179.340 176.870 -0.227 0.000 1.074 531 L CA 2.413 57.062 54.840 -0.318 0.000 0.763 531 L CB -0.744 41.020 42.059 -0.490 0.000 0.890 531 L HN 0.352 nan 8.230 nan 0.000 0.434 532 K N 0.310 120.574 120.400 -0.227 0.000 2.152 532 K HA -0.170 4.151 4.320 0.000 0.000 0.206 532 K C 1.743 178.281 176.600 -0.104 0.000 1.048 532 K CA 1.579 57.761 56.287 -0.174 0.000 0.933 532 K CB -0.234 32.158 32.500 -0.180 0.000 0.721 532 K HN 0.324 nan 8.250 nan 0.000 0.447 533 N N 0.282 118.937 118.700 -0.075 0.000 2.270 533 N HA -0.098 4.642 4.740 0.000 0.000 0.181 533 N C 1.681 177.168 175.510 -0.039 0.000 1.016 533 N CA 1.168 54.197 53.050 -0.034 0.000 0.870 533 N CB -0.187 38.297 38.487 -0.006 0.000 0.979 533 N HN 0.358 nan 8.380 nan 0.000 0.431 534 A N 1.253 124.037 122.820 -0.060 0.000 1.908 534 A HA -0.127 4.193 4.320 0.000 0.000 0.218 534 A C 2.377 179.934 177.584 -0.045 0.000 1.181 534 A CA 1.977 53.984 52.037 -0.050 0.000 0.627 534 A CB -0.707 18.254 19.000 -0.064 0.000 0.818 534 A HN 0.246 nan 8.150 nan 0.000 0.445 535 V N -3.537 116.338 119.914 -0.065 0.000 3.506 535 V HA 0.234 4.354 4.120 0.000 0.000 0.263 535 V C 0.232 176.302 176.094 -0.041 0.000 1.203 535 V CA 1.322 63.587 62.300 -0.058 0.000 1.133 535 V CB 0.078 31.845 31.823 -0.092 0.000 0.802 535 V HN 0.383 nan 8.190 nan 0.000 0.459 536 D N -0.146 120.232 120.400 -0.037 0.000 2.527 536 D HA 0.377 5.017 4.640 0.000 0.000 0.242 536 D C -2.176 174.125 176.300 0.002 0.000 1.285 536 D CA -1.414 52.575 54.000 -0.018 0.000 0.886 536 D CB 1.737 42.517 40.800 -0.034 0.000 1.402 536 D HN 0.106 nan 8.370 nan 0.000 0.528 537 P HA -0.039 nan 4.420 nan 0.000 0.214 537 P C 0.634 177.957 177.300 0.037 0.000 1.162 537 P CA 0.845 63.957 63.100 0.019 0.000 0.879 537 P CB 0.255 31.964 31.700 0.015 0.000 0.786 538 N N -0.319 118.407 118.700 0.044 0.000 2.413 538 N HA 0.056 4.796 4.740 0.000 0.000 0.207 538 N C 0.843 176.409 175.510 0.093 0.000 1.206 538 N CA 0.705 53.794 53.050 0.065 0.000 0.832 538 N CB -0.761 37.764 38.487 0.064 0.000 1.037 538 N HN 0.100 nan 8.380 nan 0.000 0.467 539 G N 2.122 110.971 108.800 0.082 0.000 2.242 539 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 539 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 539 G C 0.986 175.937 174.900 0.084 0.000 0.832 539 G CA 0.627 45.774 45.100 0.078 0.000 1.181 539 G HN 0.640 nan 8.290 nan 0.000 0.428 540 I N -2.360 118.252 120.570 0.071 0.000 3.427 540 I HA 0.325 4.495 4.170 0.000 0.000 0.288 540 I C 0.478 176.630 176.117 0.057 0.000 1.249 540 I CA -0.212 61.147 61.300 0.098 0.000 1.421 540 I CB 0.064 38.137 38.000 0.121 0.000 1.086 540 I HN 0.027 nan 8.210 nan 0.000 0.448 541 I N 3.138 123.709 120.570 0.001 0.000 2.301 541 I HA 0.311 4.481 4.170 0.000 0.000 0.292 541 I C 1.138 177.204 176.117 -0.086 0.000 1.046 541 I CA -0.966 60.312 61.300 -0.037 0.000 1.282 541 I CB 0.048 38.011 38.000 -0.063 0.000 1.409 541 I HN 0.326 nan 8.210 nan 0.000 0.484 542 A N 7.882 130.684 122.820 -0.030 0.000 2.364 542 A HA -0.142 4.178 4.320 0.000 0.000 0.288 542 A C -2.093 175.388 177.584 -0.172 0.000 1.433 542 A CA -0.303 51.737 52.037 0.006 0.000 0.757 542 A CB -1.824 17.047 19.000 -0.215 0.000 1.098 542 A HN 0.508 nan 8.150 nan 0.000 0.380 543 P HA 0.408 nan 4.420 nan 0.000 0.271 543 P C 1.177 177.922 177.300 -0.925 0.000 1.233 543 P CA 1.437 64.190 63.100 -0.578 0.000 0.764 543 P CB 0.797 31.938 31.700 -0.931 0.000 0.825 544 G N 2.715 110.717 108.800 -1.330 0.000 2.617 544 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 544 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 544 G C 0.213 174.534 174.900 -0.965 0.000 1.017 544 G CA -0.244 43.620 45.100 -2.060 0.000 0.713 544 G HN 0.685 nan 8.290 nan 0.000 0.481 545 K N 1.785 121.888 120.400 -0.495 0.000 2.524 545 K HA 0.403 4.723 4.320 0.000 0.000 0.279 545 K C 1.229 177.643 176.600 -0.310 0.000 0.993 545 K CA 1.286 57.410 56.287 -0.272 0.000 1.030 545 K CB 0.074 32.415 32.500 -0.265 0.000 0.891 545 K HN 0.824 nan 8.250 nan 0.000 0.488 546 S N 2.470 118.046 115.700 -0.206 0.000 3.270 546 S HA -0.205 4.265 4.470 0.000 0.000 0.293 546 S C 0.907 175.424 174.600 -0.138 0.000 1.278 546 S CA 1.237 59.343 58.200 -0.157 0.000 1.038 546 S CB -2.038 61.050 63.200 -0.187 0.000 1.218 546 S HN 1.423 nan 8.310 nan 0.000 0.659 547 G N -1.310 107.359 108.800 -0.219 0.000 2.157 547 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 547 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 547 G C -0.022 174.707 174.900 -0.284 0.000 0.979 547 G CA -0.036 44.964 45.100 -0.166 0.000 0.650 547 G HN 1.265 nan 8.290 nan 0.000 0.529 548 V N 0.452 120.111 119.914 -0.425 0.000 2.364 548 V HA 0.616 4.736 4.120 0.000 0.000 0.272 548 V C 0.008 175.832 176.094 -0.448 0.000 1.036 548 V CA -0.387 61.712 62.300 -0.335 0.000 0.880 548 V CB 0.422 32.065 31.823 -0.300 0.000 0.991 548 V HN 0.294 nan 8.190 nan 0.000 0.460 549 W N 5.795 127.012 121.300 -0.138 0.000 2.632 549 W HA 0.553 5.213 4.660 0.000 0.000 0.328 549 W C -2.262 174.249 176.519 -0.014 0.000 1.044 549 W CA -2.173 55.103 57.345 -0.114 0.000 1.225 549 W CB 1.406 30.797 29.460 -0.115 0.000 1.396 549 W HN 0.357 nan 8.180 nan 0.000 0.499 550 P HA -0.003 nan 4.420 nan 0.000 0.271 550 P C 0.823 178.301 177.300 0.298 0.000 1.233 550 P CA 0.134 63.364 63.100 0.217 0.000 0.789 550 P CB 0.821 32.644 31.700 0.205 0.000 0.951 551 S N 0.041 115.860 115.700 0.198 0.000 2.461 551 S HA -0.156 4.314 4.470 0.000 0.000 0.228 551 S C 1.435 176.118 174.600 0.138 0.000 1.005 551 S CA 0.425 58.719 58.200 0.156 0.000 0.942 551 S CB -0.740 62.513 63.200 0.089 0.000 0.776 551 S HN 0.557 nan 8.310 nan 0.000 0.514 552 Q N 0.029 119.922 119.800 0.156 0.000 2.378 552 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 552 Q C -0.389 175.627 176.000 0.027 0.000 0.954 552 Q CA 0.505 56.355 55.803 0.080 0.000 0.901 552 Q CB -0.689 28.076 28.738 0.044 0.000 0.981 552 Q HN 0.663 nan 8.270 nan 0.000 0.483 553 Y N 3.007 123.348 120.300 0.070 0.000 2.627 553 Y HA 0.179 4.729 4.550 0.000 0.000 0.347 553 Y C 0.520 176.497 175.900 0.129 0.000 1.099 553 Y CA -0.779 57.329 58.100 0.014 0.000 1.408 553 Y CB 0.566 38.892 38.460 -0.225 0.000 1.247 553 Y HN 0.028 nan 8.280 nan 0.000 0.506 554 S N 2.513 118.354 115.700 0.235 0.000 2.563 554 S HA -0.098 4.372 4.470 0.000 0.000 0.294 554 S C 1.127 175.842 174.600 0.192 0.000 1.279 554 S CA -0.378 57.916 58.200 0.158 0.000 1.069 554 S CB 0.454 63.686 63.200 0.053 0.000 0.828 554 S HN 0.666 nan 8.310 nan 0.000 0.497 555 H N 3.914 122.944 119.070 -0.066 0.000 2.321 555 H HA -0.050 4.506 4.556 0.000 0.000 0.300 555 H C 2.131 177.391 175.328 -0.113 0.000 1.087 555 H CA 1.611 57.575 56.048 -0.141 0.000 1.319 555 H CB -1.111 28.631 29.762 -0.033 0.000 1.379 555 H HN 0.464 nan 8.280 nan 0.000 0.501 556 V N 0.535 120.482 119.914 0.055 0.000 2.252 556 V HA -0.319 3.802 4.120 0.000 0.000 0.249 556 V C 2.401 178.428 176.094 -0.112 0.000 1.056 556 V CA 2.485 64.773 62.300 -0.020 0.000 1.022 556 V CB -1.011 30.790 31.823 -0.037 0.000 0.641 556 V HN 0.496 nan 8.190 nan 0.000 0.445 557 T N -1.630 112.814 114.554 -0.183 0.000 2.684 557 T HA -0.247 4.103 4.350 0.000 0.000 0.267 557 T C 1.462 175.805 174.700 -0.594 0.000 1.036 557 T CA 2.259 64.088 62.100 -0.453 0.000 1.148 557 T CB -0.337 68.157 68.868 -0.623 0.000 0.863 557 T HN 0.643 nan 8.240 nan 0.000 0.436 558 W N 1.272 122.403 121.300 -0.282 0.000 2.683 558 W HA 0.281 4.941 4.660 0.000 0.000 0.267 558 W C 1.153 177.525 176.519 -0.246 0.000 1.243 558 W CA -0.558 56.537 57.345 -0.416 0.000 1.380 558 W CB 0.248 29.116 29.460 -0.985 0.000 1.063 558 W HN 0.034 nan 8.180 nan 0.000 0.599 559 K N 0.733 121.131 120.400 -0.004 0.000 2.233 559 K HA 0.511 4.831 4.320 0.000 0.000 0.239 559 K C -0.188 176.519 176.600 0.178 0.000 1.064 559 K CA 0.032 56.432 56.287 0.187 0.000 0.884 559 K CB 0.411 33.008 32.500 0.161 0.000 1.166 559 K HN -0.147 nan 8.250 nan 0.000 0.512 560 L N 0.000 121.341 121.223 0.196 0.000 2.949 560 L HA 0.000 4.340 4.340 0.000 0.000 0.249 560 L CA 0.000 54.926 54.840 0.144 0.000 0.813 560 L CB 0.000 42.152 42.059 0.155 0.000 0.961 560 L HN 0.000 nan 8.230 nan 0.000 0.502