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 2otn_1_A DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMSQF SFTKMHGLGN SYIYVNMFEE QIPEEDLALV AEKVSNINTG DATA SEQUENCE IGADGMILIC PSDVAPVKMR MFNNDGSEGK SCGNGLRCVA KYAYEHKLVE DATA SEQUENCE DTVFTIETLA GIVTAEVTVE EGKVTLAKID MGAPRLTRAE IPMLGEGETP DATA SEQUENCE FIRENFLYNN HRYAFTAVSM GNPHAVIFVD DVEQAPLTTL GPVLETHEMF DATA SEQUENCE PERVNVEFIE ILNEEEMNFR VWERGSGVTQ ACGTGACAAV VASILNGKME DATA SEQUENCE RGKEITVHLA GGDLMIAWTE EGNVLMKGPA EVICRGVYEY KIE 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.104 176.094 0.016 0.000 1.182 -5 V CA 0.000 62.308 62.300 0.013 0.000 1.235 -5 V CB 0.000 31.829 31.823 0.010 0.000 1.184 -4 P HA 0.421 nan 4.420 nan 0.000 0.264 -4 P C -0.131 177.185 177.300 0.026 0.000 1.179 -4 P CA 0.159 63.277 63.100 0.030 0.000 0.763 -4 P CB 0.647 32.371 31.700 0.040 0.000 0.806 -3 R N 0.096 120.613 120.500 0.029 0.000 2.929 -3 R HA 0.566 4.899 4.340 -0.013 0.000 0.259 -3 R C 0.144 176.463 176.300 0.031 0.000 1.141 -3 R CA -0.056 56.058 56.100 0.024 0.000 0.991 -3 R CB 1.426 31.735 30.300 0.015 0.000 1.287 -3 R HN 0.728 nan 8.270 nan 0.000 0.450 -2 G N 0.632 109.444 108.800 0.021 0.000 2.562 -2 G HA2 -0.257 3.696 3.960 -0.013 0.000 0.250 -2 G HA3 -0.257 3.696 3.960 -0.013 0.000 0.250 -2 G C -0.997 173.914 174.900 0.019 0.000 1.269 -2 G CA 0.004 45.117 45.100 0.022 0.000 0.919 -2 G HN 1.204 nan 8.290 nan 0.000 0.574 -1 S N -0.593 115.125 115.700 0.029 0.000 2.565 -1 S HA 0.664 5.127 4.470 -0.013 0.000 0.274 -1 S C -1.076 173.547 174.600 0.038 0.000 1.144 -1 S CA 0.132 58.321 58.200 -0.017 0.000 0.849 -1 S CB 1.823 64.986 63.200 -0.061 0.000 1.103 -1 S HN 2.050 nan 8.310 nan 0.000 0.455 0 H N 0.618 119.670 119.070 -0.031 0.000 2.589 0 H HA 0.614 5.162 4.556 -0.013 0.000 0.351 0 H C -1.286 173.962 175.328 -0.132 0.000 1.074 0 H CA -1.118 54.890 56.048 -0.067 0.000 1.203 0 H CB 1.009 30.740 29.762 -0.051 0.000 1.558 0 H HN 0.641 nan 8.280 nan 0.000 0.522 1 M N 2.590 122.140 119.600 -0.083 0.000 2.157 1 M HA 0.339 4.811 4.480 -0.013 0.000 0.354 1 M C -0.022 176.122 176.300 -0.260 0.000 1.170 1 M CA -0.212 54.961 55.300 -0.211 0.000 1.060 1 M CB 1.752 34.261 32.600 -0.153 0.000 1.615 1 M HN 0.661 nan 8.290 nan 0.000 0.460 2 S N 1.950 117.318 115.700 -0.553 0.000 2.794 2 S HA 0.749 5.211 4.470 -0.013 0.000 0.299 2 S C -1.906 172.356 174.600 -0.564 0.000 1.179 2 S CA -0.672 57.224 58.200 -0.506 0.000 0.838 2 S CB 2.027 64.967 63.200 -0.433 0.000 1.206 2 S HN 0.754 nan 8.310 nan 0.000 0.523 3 Q N 0.307 119.981 119.800 -0.211 0.000 2.578 3 Q HA 0.637 4.970 4.340 -0.013 0.000 0.284 3 Q C -1.827 174.289 176.000 0.193 0.000 0.960 3 Q CA -0.964 54.790 55.803 -0.081 0.000 0.809 3 Q CB 1.266 29.950 28.738 -0.090 0.000 1.462 3 Q HN 0.616 nan 8.270 nan 0.000 0.392 4 F N -1.757 118.376 119.950 0.306 0.000 2.613 4 F HA 0.758 5.276 4.527 -0.015 0.000 0.310 4 F C -0.871 175.122 175.800 0.322 0.000 1.085 4 F CA -1.117 57.048 58.000 0.275 0.000 0.945 4 F CB 1.627 40.790 39.000 0.272 0.000 1.298 4 F HN 0.471 nan 8.300 nan 0.000 0.455 5 S N 1.846 117.836 115.700 0.484 0.000 2.580 5 S HA 0.660 5.122 4.470 -0.013 0.000 0.274 5 S C -0.792 174.133 174.600 0.542 0.000 1.329 5 S CA -0.307 58.116 58.200 0.371 0.000 1.036 5 S CB 0.370 63.699 63.200 0.216 0.000 0.919 5 S HN 0.663 nan 8.310 nan 0.000 0.515 6 F N -1.040 119.093 119.950 0.305 0.000 2.685 6 F HA 0.792 5.313 4.527 -0.010 0.000 0.315 6 F C -0.911 175.022 175.800 0.221 0.000 1.126 6 F CA -0.905 57.263 58.000 0.281 0.000 0.950 6 F CB 1.247 40.448 39.000 0.336 0.000 1.360 6 F HN 0.321 nan 8.300 nan 0.000 0.469 7 T N 1.388 116.140 114.554 0.329 0.000 2.937 7 T HA 0.307 4.649 4.350 -0.013 0.000 0.297 7 T C -1.182 173.812 174.700 0.491 0.000 0.991 7 T CA -0.781 61.461 62.100 0.238 0.000 0.990 7 T CB 1.443 70.457 68.868 0.244 0.000 0.991 7 T HN 0.767 nan 8.240 nan 0.000 0.440 8 K N 4.281 124.972 120.400 0.484 0.000 2.258 8 K HA 0.580 4.892 4.320 -0.013 0.000 0.284 8 K C -0.569 176.225 176.600 0.324 0.000 1.051 8 K CA -0.245 56.308 56.287 0.444 0.000 0.923 8 K CB 0.477 33.203 32.500 0.377 0.000 1.046 8 K HN 0.583 nan 8.250 nan 0.000 0.474 9 M N 2.832 122.652 119.600 0.367 0.000 2.619 9 M HA 0.335 4.808 4.480 -0.013 0.000 0.297 9 M C -0.857 175.650 176.300 0.345 0.000 1.229 9 M CA -1.080 54.347 55.300 0.211 0.000 0.860 9 M CB 2.231 34.753 32.600 -0.129 0.000 1.741 9 M HN 0.754 nan 8.290 nan 0.000 0.462 10 H N -1.344 117.811 119.070 0.141 0.000 2.961 10 H HA 0.816 5.366 4.556 -0.010 0.000 0.371 10 H C -1.161 174.230 175.328 0.104 0.000 1.190 10 H CA -0.974 55.160 56.048 0.144 0.000 1.138 10 H CB 1.775 31.594 29.762 0.094 0.000 1.816 10 H HN 0.795 nan 8.280 nan 0.000 0.551 11 G N 2.408 111.259 108.800 0.084 0.000 2.574 11 G HA2 0.474 4.426 3.960 -0.013 0.000 0.306 11 G HA3 0.474 4.426 3.960 -0.013 0.000 0.306 11 G C -0.108 174.879 174.900 0.144 0.000 1.334 11 G CA -1.002 44.101 45.100 0.004 0.000 0.954 11 G HN 0.948 nan 8.290 nan 0.000 0.500 12 L N 1.163 122.478 121.223 0.153 0.000 3.737 12 L HA -0.302 4.031 4.340 -0.013 0.000 0.418 12 L C 1.745 178.746 176.870 0.219 0.000 1.216 12 L CA 0.724 55.675 54.840 0.186 0.000 0.915 12 L CB -1.262 40.844 42.059 0.079 0.000 1.834 12 L HN 1.458 nan 8.230 nan 0.000 0.943 13 G N -0.249 108.792 108.800 0.403 0.000 2.155 13 G HA2 -0.361 3.592 3.960 -0.013 0.000 0.257 13 G HA3 -0.361 3.592 3.960 -0.013 0.000 0.257 13 G C 0.189 175.113 174.900 0.040 0.000 0.983 13 G CA 0.582 45.709 45.100 0.045 0.000 0.676 13 G HN 0.705 nan 8.290 nan 0.000 0.528 14 N N 0.516 119.289 118.700 0.122 0.000 2.420 14 N HA 0.485 5.217 4.740 -0.013 0.000 0.249 14 N C 0.233 175.803 175.510 0.101 0.000 1.033 14 N CA 0.370 53.455 53.050 0.058 0.000 0.944 14 N CB 0.545 39.102 38.487 0.118 0.000 1.113 14 N HN 0.414 nan 8.380 nan 0.000 0.502 15 S N 2.954 118.602 115.700 -0.086 0.000 2.532 15 S HA 0.556 5.019 4.470 -0.013 0.000 0.301 15 S C -1.199 173.211 174.600 -0.316 0.000 1.083 15 S CA -0.575 57.627 58.200 0.004 0.000 1.025 15 S CB 1.240 64.468 63.200 0.047 0.000 1.056 15 S HN 0.494 nan 8.310 nan 0.000 0.494 16 Y N 0.099 120.492 120.300 0.154 0.000 2.609 16 Y HA 0.539 5.085 4.550 -0.007 0.000 0.342 16 Y C -0.212 175.683 175.900 -0.007 0.000 1.058 16 Y CA -1.446 56.617 58.100 -0.062 0.000 1.055 16 Y CB 1.218 39.449 38.460 -0.381 0.000 1.292 16 Y HN 0.534 nan 8.280 nan 0.000 0.476 17 I N 2.766 123.347 120.570 0.018 0.000 2.312 17 I HA 0.137 4.300 4.170 -0.013 0.000 0.291 17 I C -0.940 175.150 176.117 -0.045 0.000 1.031 17 I CA -0.866 60.468 61.300 0.057 0.000 1.293 17 I CB -0.304 37.625 38.000 -0.117 0.000 1.403 17 I HN 0.507 nan 8.210 nan 0.000 0.484 18 Y N 5.233 125.610 120.300 0.128 0.000 2.330 18 Y HA 0.489 5.032 4.550 -0.013 0.000 0.336 18 Y C 0.271 176.140 175.900 -0.052 0.000 1.036 18 Y CA -0.666 57.421 58.100 -0.021 0.000 1.125 18 Y CB 1.725 40.121 38.460 -0.107 0.000 1.194 18 Y HN 0.211 nan 8.280 nan 0.000 0.469 19 V N 3.320 123.201 119.914 -0.056 0.000 2.531 19 V HA 0.260 4.372 4.120 -0.013 0.000 0.301 19 V C -0.569 175.445 176.094 -0.133 0.000 1.034 19 V CA -1.253 60.985 62.300 -0.104 0.000 0.865 19 V CB 1.734 33.366 31.823 -0.319 0.000 0.995 19 V HN 0.686 nan 8.190 nan 0.000 0.424 20 N N 5.335 123.987 118.700 -0.080 0.000 2.415 20 N HA 0.227 4.959 4.740 -0.013 0.000 0.246 20 N C 0.534 176.095 175.510 0.085 0.000 1.078 20 N CA -0.351 52.711 53.050 0.020 0.000 0.942 20 N CB 1.089 39.652 38.487 0.127 0.000 1.140 20 N HN 0.544 nan 8.380 nan 0.000 0.501 21 M N 3.269 122.901 119.600 0.054 0.000 2.494 21 M HA 0.092 4.564 4.480 -0.013 0.000 0.232 21 M C 0.396 176.651 176.300 -0.075 0.000 1.137 21 M CA 0.121 55.396 55.300 -0.042 0.000 1.012 21 M CB -0.751 31.774 32.600 -0.124 0.000 1.567 21 M HN 0.413 nan 8.290 nan 0.000 0.486 22 F N 0.908 120.867 119.950 0.015 0.000 2.367 22 F HA -0.045 4.474 4.527 -0.013 0.000 0.298 22 F C 2.035 177.856 175.800 0.036 0.000 1.094 22 F CA 1.065 59.081 58.000 0.027 0.000 1.409 22 F CB -0.054 38.970 39.000 0.039 0.000 1.064 22 F HN 0.285 nan 8.300 nan 0.000 0.528 23 E N -1.305 119.031 120.200 0.226 0.000 2.465 23 E HA 0.069 4.411 4.350 -0.013 0.000 0.209 23 E C 0.221 176.895 176.600 0.123 0.000 0.951 23 E CA 0.065 56.562 56.400 0.162 0.000 0.997 23 E CB 0.513 30.317 29.700 0.172 0.000 1.025 23 E HN 0.090 nan 8.360 nan 0.000 0.500 24 E N 0.861 121.122 120.200 0.101 0.000 2.235 24 E HA 0.311 4.653 4.350 -0.013 0.000 0.265 24 E C -1.087 175.540 176.600 0.044 0.000 0.940 24 E CA -0.373 56.082 56.400 0.091 0.000 0.819 24 E CB 1.379 31.121 29.700 0.070 0.000 1.206 24 E HN -0.083 nan 8.360 nan 0.000 0.409 25 Q N 1.362 121.201 119.800 0.064 0.000 2.323 25 Q HA 0.653 4.985 4.340 -0.013 0.000 0.271 25 Q C -0.831 175.204 176.000 0.058 0.000 1.048 25 Q CA -0.485 55.339 55.803 0.036 0.000 0.792 25 Q CB 2.256 31.017 28.738 0.037 0.000 1.280 25 Q HN 0.417 nan 8.270 nan 0.000 0.441 26 I N 2.442 123.018 120.570 0.009 0.000 2.586 26 I HA 0.317 4.479 4.170 -0.013 0.000 0.288 26 I C -2.454 173.659 176.117 -0.006 0.000 1.147 26 I CA -2.202 59.118 61.300 0.033 0.000 1.047 26 I CB 2.095 40.068 38.000 -0.046 0.000 1.244 26 I HN 0.347 nan 8.210 nan 0.000 0.429 27 P HA 0.040 nan 4.420 nan 0.000 0.265 27 P C 0.652 177.942 177.300 -0.016 0.000 1.193 27 P CA -0.014 63.078 63.100 -0.014 0.000 0.765 27 P CB 0.911 32.595 31.700 -0.027 0.000 0.823 28 E N 3.234 123.425 120.200 -0.015 0.000 2.108 28 E HA -0.288 4.054 4.350 -0.013 0.000 0.203 28 E C 1.466 178.067 176.600 0.001 0.000 1.022 28 E CA 1.913 58.310 56.400 -0.005 0.000 0.823 28 E CB -0.303 29.401 29.700 0.007 0.000 0.744 28 E HN 0.583 nan 8.360 nan 0.000 0.456 29 E N -0.386 119.820 120.200 0.010 0.000 2.516 29 E HA -0.157 4.186 4.350 -0.013 0.000 0.199 29 E C 0.332 176.949 176.600 0.027 0.000 1.069 29 E CA 1.085 57.498 56.400 0.022 0.000 0.876 29 E CB 0.055 29.773 29.700 0.028 0.000 0.843 29 E HN 0.296 nan 8.360 nan 0.000 0.530 30 D N 0.369 120.780 120.400 0.019 0.000 2.417 30 D HA 0.174 4.806 4.640 -0.013 0.000 0.207 30 D C 1.958 178.208 176.300 -0.085 0.000 1.075 30 D CA -0.080 53.938 54.000 0.030 0.000 0.851 30 D CB 0.172 41.052 40.800 0.134 0.000 0.976 30 D HN 0.148 nan 8.370 nan 0.000 0.505 31 L N 0.781 121.904 121.223 -0.167 0.000 2.017 31 L HA -0.145 4.187 4.340 -0.013 0.000 0.208 31 L C 2.432 178.990 176.870 -0.520 0.000 1.073 31 L CA 1.395 55.977 54.840 -0.429 0.000 0.745 31 L CB -0.399 41.346 42.059 -0.522 0.000 0.894 31 L HN 0.015 nan 8.230 nan 0.000 0.432 32 A N -0.245 122.424 122.820 -0.252 0.000 1.902 32 A HA -0.214 4.098 4.320 -0.013 0.000 0.217 32 A C 2.173 179.695 177.584 -0.104 0.000 1.181 32 A CA 1.621 53.595 52.037 -0.104 0.000 0.623 32 A CB -0.601 18.422 19.000 0.037 0.000 0.818 32 A HN 0.326 nan 8.150 nan 0.000 0.443 33 L N -0.213 120.955 121.223 -0.091 0.000 2.072 33 L HA -0.037 4.296 4.340 -0.013 0.000 0.205 33 L C 2.356 179.165 176.870 -0.101 0.000 1.079 33 L CA 1.704 56.506 54.840 -0.063 0.000 0.752 33 L CB -0.575 41.470 42.059 -0.022 0.000 0.906 33 L HN 0.134 nan 8.230 nan 0.000 0.436 34 V N 0.213 120.028 119.914 -0.165 0.000 2.343 34 V HA -0.282 3.831 4.120 -0.013 0.000 0.247 34 V C 2.811 178.778 176.094 -0.212 0.000 1.051 34 V CA 1.552 63.718 62.300 -0.225 0.000 1.036 34 V CB -1.356 30.293 31.823 -0.291 0.000 0.654 34 V HN 0.596 nan 8.190 nan 0.000 0.451 35 A N -0.199 122.470 122.820 -0.252 0.000 1.858 35 A HA -0.297 4.015 4.320 -0.013 0.000 0.216 35 A C 2.279 179.787 177.584 -0.128 0.000 1.190 35 A CA 2.144 54.058 52.037 -0.205 0.000 0.617 35 A CB -0.567 18.320 19.000 -0.187 0.000 0.827 35 A HN 0.633 nan 8.150 nan 0.000 0.443 36 E N -0.063 120.081 120.200 -0.093 0.000 2.038 36 E HA -0.245 4.097 4.350 -0.013 0.000 0.195 36 E C 2.011 178.569 176.600 -0.070 0.000 1.000 36 E CA 1.681 58.044 56.400 -0.063 0.000 0.803 36 E CB -0.142 29.534 29.700 -0.040 0.000 0.750 36 E HN 0.614 nan 8.360 nan 0.000 0.448 37 K N 0.009 120.370 120.400 -0.066 0.000 2.009 37 K HA -0.147 4.165 4.320 -0.013 0.000 0.210 37 K C 2.200 178.758 176.600 -0.071 0.000 1.049 37 K CA 1.486 57.756 56.287 -0.027 0.000 0.929 37 K CB -0.356 32.161 32.500 0.029 0.000 0.714 37 K HN 0.098 nan 8.250 nan 0.000 0.440 38 V N 0.849 120.636 119.914 -0.212 0.000 2.667 38 V HA -0.162 3.951 4.120 -0.013 0.000 0.252 38 V C 1.584 177.478 176.094 -0.334 0.000 1.065 38 V CA 1.710 63.714 62.300 -0.494 0.000 1.083 38 V CB -0.025 31.333 31.823 -0.775 0.000 0.692 38 V HN 0.242 nan 8.190 nan 0.000 0.468 39 S N 0.137 115.710 115.700 -0.211 0.000 2.522 39 S HA 0.016 4.478 4.470 -0.013 0.000 0.227 39 S C 1.028 175.555 174.600 -0.122 0.000 0.986 39 S CA 0.003 58.106 58.200 -0.161 0.000 0.929 39 S CB -0.417 62.710 63.200 -0.121 0.000 0.769 39 S HN 0.682 nan 8.310 nan 0.000 0.529 40 N N 1.901 120.541 118.700 -0.100 0.000 2.452 40 N HA 0.113 4.845 4.740 -0.013 0.000 0.266 40 N C 0.719 176.194 175.510 -0.059 0.000 1.175 40 N CA 0.050 53.061 53.050 -0.065 0.000 0.945 40 N CB 0.460 38.922 38.487 -0.041 0.000 1.063 40 N HN 0.217 nan 8.380 nan 0.000 0.472 41 I N 3.721 124.259 120.570 -0.052 0.000 2.614 41 I HA -0.228 3.935 4.170 -0.013 0.000 0.258 41 I C 1.129 177.232 176.117 -0.024 0.000 1.189 41 I CA 0.691 61.966 61.300 -0.042 0.000 1.462 41 I CB 0.143 38.118 38.000 -0.041 0.000 1.092 41 I HN 0.522 nan 8.210 nan 0.000 0.442 42 N N 0.063 118.752 118.700 -0.019 0.000 2.258 42 N HA -0.042 4.690 4.740 -0.013 0.000 0.183 42 N C 1.636 177.146 175.510 0.001 0.000 1.029 42 N CA 2.062 55.106 53.050 -0.009 0.000 0.857 42 N CB -0.251 38.230 38.487 -0.010 0.000 1.008 42 N HN 0.364 nan 8.380 nan 0.000 0.433 43 T N -2.846 111.710 114.554 0.003 0.000 3.054 43 T HA 0.405 4.747 4.350 -0.013 0.000 0.255 43 T C 0.878 175.606 174.700 0.047 0.000 1.035 43 T CA -0.180 61.931 62.100 0.020 0.000 0.941 43 T CB 0.580 69.457 68.868 0.016 0.000 1.026 43 T HN 0.110 nan 8.240 nan 0.000 0.533 44 G N 0.574 109.387 108.800 0.022 0.000 3.119 44 G HA2 0.646 4.598 3.960 -0.013 0.000 0.206 44 G HA3 0.646 4.598 3.960 -0.013 0.000 0.206 44 G C 0.412 175.292 174.900 -0.032 0.000 1.313 44 G CA -0.832 44.277 45.100 0.014 0.000 1.010 44 G HN 0.194 nan 8.290 nan 0.000 0.578 45 I N 0.397 120.869 120.570 -0.163 0.000 2.296 45 I HA 0.286 4.448 4.170 -0.013 0.000 0.242 45 I C 1.306 177.360 176.117 -0.106 0.000 1.087 45 I CA 1.406 62.611 61.300 -0.159 0.000 1.393 45 I CB -0.168 37.616 38.000 -0.361 0.000 1.093 45 I HN 0.756 nan 8.210 nan 0.000 0.421 46 G N 1.241 109.959 108.800 -0.137 0.000 3.435 46 G HA2 0.365 4.317 3.960 -0.013 0.000 0.683 46 G HA3 0.365 4.317 3.960 -0.013 0.000 0.683 46 G C -0.833 173.998 174.900 -0.117 0.000 1.189 46 G CA -0.465 44.573 45.100 -0.104 0.000 1.069 46 G HN 0.683 nan 8.290 nan 0.000 0.508 47 A N 1.786 124.521 122.820 -0.142 0.000 2.540 47 A HA 0.808 5.121 4.320 -0.013 0.000 0.291 47 A C 0.344 177.786 177.584 -0.237 0.000 1.083 47 A CA 0.211 52.138 52.037 -0.184 0.000 0.650 47 A CB 0.625 19.519 19.000 -0.176 0.000 1.292 47 A HN 0.411 nan 8.150 nan 0.000 0.435 48 D N -0.094 120.062 120.400 -0.406 0.000 2.347 48 D HA 0.369 5.001 4.640 -0.013 0.000 0.215 48 D C 0.925 177.043 176.300 -0.302 0.000 0.976 48 D CA 2.105 55.845 54.000 -0.435 0.000 0.884 48 D CB 0.620 41.035 40.800 -0.642 0.000 0.915 48 D HN 1.136 nan 8.370 nan 0.000 0.526 49 G N -0.212 108.448 108.800 -0.233 0.000 2.344 49 G HA2 0.270 4.222 3.960 -0.013 0.000 0.282 49 G HA3 0.270 4.222 3.960 -0.013 0.000 0.282 49 G C -1.707 173.274 174.900 0.136 0.000 1.281 49 G CA -0.666 44.477 45.100 0.072 0.000 0.877 49 G HN 0.051 nan 8.290 nan 0.000 0.494 50 M N 0.453 120.141 119.600 0.145 0.000 2.395 50 M HA 0.797 5.270 4.480 -0.013 0.000 0.307 50 M C -1.668 174.611 176.300 -0.035 0.000 1.091 50 M CA -0.884 54.410 55.300 -0.010 0.000 0.919 50 M CB 1.854 34.386 32.600 -0.113 0.000 1.662 50 M HN 0.425 nan 8.290 nan 0.000 0.440 51 I N 5.784 126.196 120.570 -0.263 0.000 2.410 51 I HA 0.346 4.509 4.170 -0.013 0.000 0.286 51 I C -1.018 174.978 176.117 -0.202 0.000 1.009 51 I CA -0.653 60.456 61.300 -0.318 0.000 1.111 51 I CB 1.784 39.375 38.000 -0.681 0.000 1.262 51 I HN 0.640 nan 8.210 nan 0.000 0.443 52 L N 7.106 128.285 121.223 -0.073 0.000 2.305 52 L HA 0.491 4.824 4.340 -0.013 0.000 0.281 52 L C -0.267 176.582 176.870 -0.036 0.000 1.085 52 L CA -0.490 54.311 54.840 -0.066 0.000 0.813 52 L CB 0.938 42.989 42.059 -0.014 0.000 1.157 52 L HN 0.455 nan 8.230 nan 0.000 0.436 53 I N 2.889 123.442 120.570 -0.028 0.000 2.312 53 I HA 0.308 4.471 4.170 -0.013 0.000 0.290 53 I C -0.343 175.821 176.117 0.079 0.000 1.008 53 I CA -0.196 61.136 61.300 0.053 0.000 1.226 53 I CB 1.092 39.119 38.000 0.044 0.000 1.371 53 I HN 0.608 nan 8.210 nan 0.000 0.468 54 C N 6.770 126.083 119.300 0.022 0.000 2.779 54 C HA 0.561 5.013 4.460 -0.013 0.000 0.314 54 C C -2.319 172.443 174.990 -0.379 0.000 1.231 54 C CA -1.556 57.325 59.018 -0.227 0.000 1.652 54 C CB 1.910 29.559 27.740 -0.150 0.000 2.198 54 C HN 0.468 nan 8.230 nan 0.000 0.483 55 P HA 0.184 nan 4.420 nan 0.000 0.268 55 P C -0.636 176.585 177.300 -0.132 0.000 1.208 55 P CA 0.563 63.375 63.100 -0.480 0.000 0.777 55 P CB 0.650 32.057 31.700 -0.489 0.000 0.875 56 S N 0.331 116.029 115.700 -0.002 0.000 2.549 56 S HA 0.301 4.763 4.470 -0.013 0.000 0.280 56 S C 0.439 175.055 174.600 0.026 0.000 1.109 56 S CA -0.631 57.578 58.200 0.016 0.000 0.905 56 S CB 0.932 64.163 63.200 0.051 0.000 1.081 56 S HN 0.196 nan 8.310 nan 0.000 0.477 57 D N 2.089 122.496 120.400 0.013 0.000 2.277 57 D HA -0.009 4.624 4.640 -0.013 0.000 0.208 57 D C 1.686 178.001 176.300 0.026 0.000 0.962 57 D CA 1.449 55.459 54.000 0.017 0.000 0.865 57 D CB 0.186 40.990 40.800 0.007 0.000 0.939 57 D HN 0.474 nan 8.370 nan 0.000 0.510 58 V N -3.632 116.300 119.914 0.031 0.000 3.604 58 V HA 0.675 4.787 4.120 -0.013 0.000 0.277 58 V C 0.515 176.639 176.094 0.050 0.000 1.399 58 V CA 0.077 62.398 62.300 0.035 0.000 1.034 58 V CB 0.261 32.099 31.823 0.025 0.000 0.824 58 V HN 0.043 nan 8.190 nan 0.000 0.439 59 A N 0.621 123.479 122.820 0.065 0.000 2.569 59 A HA 0.853 5.165 4.320 -0.013 0.000 0.290 59 A C -2.223 175.424 177.584 0.105 0.000 1.136 59 A CA -0.933 51.158 52.037 0.090 0.000 0.710 59 A CB 0.753 19.814 19.000 0.102 0.000 1.303 59 A HN -0.017 nan 8.150 nan 0.000 0.413 60 P HA -0.036 nan 4.420 nan 0.000 0.216 60 P C 0.460 177.869 177.300 0.181 0.000 1.150 60 P CA 2.198 65.362 63.100 0.106 0.000 0.837 60 P CB -0.319 31.401 31.700 0.034 0.000 0.786 61 V N -4.105 115.919 119.914 0.183 0.000 3.007 61 V HA 0.621 4.733 4.120 -0.013 0.000 0.311 61 V C -0.747 175.438 176.094 0.151 0.000 1.120 61 V CA -1.586 60.854 62.300 0.232 0.000 0.980 61 V CB 2.632 34.594 31.823 0.232 0.000 1.033 61 V HN -0.129 nan 8.190 nan 0.000 0.429 62 K N 3.467 123.933 120.400 0.110 0.000 2.292 62 K HA 0.713 5.025 4.320 -0.013 0.000 0.257 62 K C -0.918 175.705 176.600 0.039 0.000 0.940 62 K CA -0.809 55.508 56.287 0.051 0.000 0.811 62 K CB 2.098 34.601 32.500 0.005 0.000 1.120 62 K HN 1.006 nan 8.250 nan 0.000 0.428 63 M N 4.934 124.546 119.600 0.020 0.000 2.129 63 M HA 0.353 4.825 4.480 -0.013 0.000 0.348 63 M C -1.171 175.093 176.300 -0.060 0.000 1.116 63 M CA -0.400 54.895 55.300 -0.008 0.000 1.022 63 M CB 0.808 33.403 32.600 -0.007 0.000 1.599 63 M HN 0.570 nan 8.290 nan 0.000 0.449 64 R N 5.127 125.585 120.500 -0.070 0.000 2.387 64 R HA 0.560 4.892 4.340 -0.013 0.000 0.314 64 R C -0.928 175.270 176.300 -0.170 0.000 0.958 64 R CA -0.532 55.487 56.100 -0.134 0.000 0.846 64 R CB 2.180 32.448 30.300 -0.054 0.000 1.147 64 R HN 0.716 nan 8.270 nan 0.000 0.447 65 M N 4.044 123.450 119.600 -0.323 0.000 2.294 65 M HA 0.442 4.914 4.480 -0.013 0.000 0.335 65 M C -1.671 174.367 176.300 -0.436 0.000 1.079 65 M CA -0.576 54.546 55.300 -0.297 0.000 0.982 65 M CB 1.090 33.508 32.600 -0.303 0.000 1.651 65 M HN 0.504 nan 8.290 nan 0.000 0.437 66 F N 2.689 122.574 119.950 -0.107 0.000 2.482 66 F HA 0.421 4.938 4.527 -0.016 0.000 0.331 66 F C 0.176 175.974 175.800 -0.004 0.000 1.115 66 F CA -0.664 57.301 58.000 -0.060 0.000 0.955 66 F CB 1.379 40.334 39.000 -0.074 0.000 1.136 66 F HN 0.572 nan 8.300 nan 0.000 0.452 67 N N 0.902 119.690 118.700 0.147 0.000 2.347 67 N HA 0.068 4.800 4.740 -0.013 0.000 0.253 67 N C 0.837 176.394 175.510 0.078 0.000 1.274 67 N CA -0.442 52.673 53.050 0.108 0.000 0.941 67 N CB 0.375 38.893 38.487 0.052 0.000 1.200 67 N HN 0.621 nan 8.380 nan 0.000 0.514 68 N N 0.037 118.751 118.700 0.023 0.000 2.571 68 N HA -0.127 4.605 4.740 -0.013 0.000 0.189 68 N C -0.037 175.467 175.510 -0.010 0.000 1.154 68 N CA 0.655 53.696 53.050 -0.014 0.000 0.907 68 N CB -0.137 38.319 38.487 -0.052 0.000 0.977 68 N HN 0.598 nan 8.380 nan 0.000 0.449 69 D N -2.096 118.309 120.400 0.008 0.000 2.349 69 D HA 0.192 4.825 4.640 -0.013 0.000 0.214 69 D C 1.242 177.558 176.300 0.026 0.000 1.063 69 D CA 0.285 54.290 54.000 0.008 0.000 0.847 69 D CB -0.363 40.440 40.800 0.004 0.000 0.933 69 D HN 0.268 nan 8.370 nan 0.000 0.513 70 G N 0.452 109.286 108.800 0.056 0.000 2.199 70 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.254 70 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.254 70 G C 0.375 175.384 174.900 0.181 0.000 0.982 70 G CA 0.338 45.497 45.100 0.098 0.000 0.632 70 G HN 0.850 nan 8.290 nan 0.000 0.529 71 S N 0.010 115.776 115.700 0.109 0.000 2.531 71 S HA 0.525 4.988 4.470 -0.013 0.000 0.279 71 S C 0.054 174.665 174.600 0.018 0.000 1.305 71 S CA 0.151 58.389 58.200 0.063 0.000 1.058 71 S CB 2.105 65.313 63.200 0.013 0.000 0.899 71 S HN 0.525 nan 8.310 nan 0.000 0.493 72 E N 1.801 121.934 120.200 -0.111 0.000 2.227 72 E HA 0.570 4.913 4.350 -0.013 0.000 0.282 72 E C 0.193 176.623 176.600 -0.284 0.000 1.015 72 E CA -0.471 55.651 56.400 -0.463 0.000 0.823 72 E CB 0.736 30.021 29.700 -0.692 0.000 1.081 72 E HN 0.899 nan 8.360 nan 0.000 0.396 73 G N 2.993 111.620 108.800 -0.288 0.000 2.721 73 G HA2 0.269 4.221 3.960 -0.013 0.000 0.296 73 G HA3 0.269 4.221 3.960 -0.013 0.000 0.296 73 G C -1.247 173.550 174.900 -0.171 0.000 1.383 73 G CA -0.835 44.158 45.100 -0.179 0.000 0.788 73 G HN 0.433 nan 8.290 nan 0.000 0.500 74 K N 0.172 120.501 120.400 -0.118 0.000 2.295 74 K HA 0.272 4.584 4.320 -0.013 0.000 0.270 74 K C 1.323 177.867 176.600 -0.094 0.000 1.011 74 K CA 0.304 56.531 56.287 -0.101 0.000 0.953 74 K CB 1.358 33.815 32.500 -0.072 0.000 0.956 74 K HN 0.495 nan 8.250 nan 0.000 0.477 75 S N 0.428 116.070 115.700 -0.097 0.000 2.496 75 S HA -0.077 4.386 4.470 -0.013 0.000 0.224 75 S C 1.036 175.608 174.600 -0.047 0.000 0.996 75 S CA 0.166 58.310 58.200 -0.094 0.000 0.927 75 S CB -0.938 62.189 63.200 -0.122 0.000 0.774 75 S HN 0.808 nan 8.310 nan 0.000 0.524 76 C N 1.562 120.838 119.300 -0.040 0.000 2.694 76 C HA 0.164 4.616 4.460 -0.013 0.000 0.207 76 C C 1.742 176.723 174.990 -0.016 0.000 1.404 76 C CA -0.462 58.543 59.018 -0.021 0.000 2.372 76 C CB -3.028 24.707 27.740 -0.007 0.000 1.522 76 C HN 1.750 nan 8.230 nan 0.000 0.367 77 G N 0.541 109.324 108.800 -0.029 0.000 2.217 77 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.246 77 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.246 77 G C -0.189 174.700 174.900 -0.018 0.000 0.990 77 G CA 0.378 45.462 45.100 -0.027 0.000 0.627 77 G HN 0.898 nan 8.290 nan 0.000 0.522 78 N N 1.008 119.696 118.700 -0.020 0.000 2.497 78 N HA 0.473 5.205 4.740 -0.013 0.000 0.271 78 N C 1.336 176.801 175.510 -0.076 0.000 1.142 78 N CA 1.608 54.661 53.050 0.006 0.000 0.965 78 N CB 0.952 39.474 38.487 0.059 0.000 1.077 78 N HN 1.327 nan 8.380 nan 0.000 0.462 79 G N 1.040 109.856 108.800 0.027 0.000 2.234 79 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.260 79 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.260 79 G C 0.977 175.940 174.900 0.105 0.000 0.987 79 G CA 0.421 45.573 45.100 0.088 0.000 0.625 79 G HN 0.505 nan 8.290 nan 0.000 0.532 80 L N -0.249 120.997 121.223 0.038 0.000 2.083 80 L HA -0.037 4.295 4.340 -0.013 0.000 0.209 80 L C 3.158 180.059 176.870 0.050 0.000 1.083 80 L CA 2.018 56.881 54.840 0.040 0.000 0.752 80 L CB -0.359 41.702 42.059 0.002 0.000 0.899 80 L HN 0.311 nan 8.230 nan 0.000 0.433 81 R N -1.314 119.204 120.500 0.031 0.000 2.092 81 R HA -0.110 4.223 4.340 -0.013 0.000 0.231 81 R C 2.348 178.661 176.300 0.022 0.000 1.119 81 R CA 1.462 57.570 56.100 0.013 0.000 0.970 81 R CB -0.607 29.686 30.300 -0.012 0.000 0.864 81 R HN 0.414 nan 8.270 nan 0.000 0.440 82 C N 0.078 119.382 119.300 0.007 0.000 2.466 82 C HA -0.017 4.436 4.460 -0.013 0.000 0.278 82 C C 2.728 177.679 174.990 -0.066 0.000 1.288 82 C CA 0.229 59.179 59.018 -0.112 0.000 1.722 82 C CB -0.556 26.995 27.740 -0.315 0.000 2.017 82 C HN 0.255 nan 8.230 nan 0.000 0.488 83 V N 1.736 121.693 119.914 0.072 0.000 2.324 83 V HA -0.269 3.844 4.120 -0.013 0.000 0.250 83 V C 2.714 178.951 176.094 0.239 0.000 1.060 83 V CA 2.382 64.785 62.300 0.172 0.000 1.042 83 V CB -1.319 30.620 31.823 0.193 0.000 0.650 83 V HN 0.616 nan 8.190 nan 0.000 0.450 84 A N -0.128 122.835 122.820 0.238 0.000 1.873 84 A HA -0.265 4.047 4.320 -0.013 0.000 0.215 84 A C 2.328 180.137 177.584 0.374 0.000 1.186 84 A CA 2.212 54.489 52.037 0.400 0.000 0.616 84 A CB -0.528 18.588 19.000 0.193 0.000 0.823 84 A HN 0.550 nan 8.150 nan 0.000 0.442 85 K N -1.623 118.901 120.400 0.205 0.000 2.001 85 K HA -0.258 4.055 4.320 -0.013 0.000 0.214 85 K C 1.951 178.665 176.600 0.190 0.000 1.050 85 K CA 2.098 58.484 56.287 0.165 0.000 0.934 85 K CB -0.532 32.011 32.500 0.071 0.000 0.718 85 K HN 0.474 nan 8.250 nan 0.000 0.443 86 Y N 0.709 121.044 120.300 0.059 0.000 2.081 86 Y HA -0.332 4.211 4.550 -0.012 0.000 0.280 86 Y C 2.143 178.100 175.900 0.096 0.000 1.163 86 Y CA 2.231 60.365 58.100 0.057 0.000 1.135 86 Y CB -0.530 37.879 38.460 -0.084 0.000 0.970 86 Y HN 0.279 nan 8.280 nan 0.000 0.498 87 A N -0.846 122.126 122.820 0.253 0.000 1.908 87 A HA -0.278 4.034 4.320 -0.013 0.000 0.218 87 A C 2.127 179.653 177.584 -0.097 0.000 1.181 87 A CA 1.874 53.946 52.037 0.058 0.000 0.627 87 A CB -1.550 17.426 19.000 -0.040 0.000 0.818 87 A HN 0.731 nan 8.150 nan 0.000 0.445 88 Y N 0.604 120.820 120.300 -0.140 0.000 2.163 88 Y HA -0.141 4.401 4.550 -0.013 0.000 0.288 88 Y C 2.290 178.116 175.900 -0.123 0.000 1.136 88 Y CA 2.173 60.187 58.100 -0.143 0.000 1.147 88 Y CB -0.195 38.274 38.460 0.016 0.000 0.987 88 Y HN 0.462 nan 8.280 nan 0.000 0.509 89 E N -1.321 118.857 120.200 -0.035 0.000 2.152 89 E HA -0.175 4.167 4.350 -0.013 0.000 0.192 89 E C 1.174 177.536 176.600 -0.396 0.000 0.983 89 E CA 0.933 57.220 56.400 -0.189 0.000 0.818 89 E CB -0.178 29.455 29.700 -0.112 0.000 0.758 89 E HN 0.628 nan 8.360 nan 0.000 0.467 90 H N 0.468 119.299 119.070 -0.398 0.000 2.538 90 H HA 0.170 4.719 4.556 -0.013 0.000 0.286 90 H C -0.037 175.101 175.328 -0.317 0.000 1.035 90 H CA 0.129 55.947 56.048 -0.383 0.000 1.169 90 H CB 0.249 29.690 29.762 -0.535 0.000 1.417 90 H HN 0.053 nan 8.280 nan 0.000 0.567 91 K N 0.447 120.675 120.400 -0.288 0.000 3.016 91 K HA -0.197 4.115 4.320 -0.013 0.000 0.262 91 K C 0.862 177.292 176.600 -0.283 0.000 1.043 91 K CA 0.162 56.261 56.287 -0.314 0.000 0.761 91 K CB -1.599 30.741 32.500 -0.267 0.000 1.230 91 K HN 0.357 nan 8.250 nan 0.000 0.485 92 L N 0.068 121.113 121.223 -0.297 0.000 2.395 92 L HA -0.028 4.305 4.340 -0.013 0.000 0.218 92 L C 1.157 177.840 176.870 -0.311 0.000 1.130 92 L CA 0.470 55.095 54.840 -0.359 0.000 0.826 92 L CB 0.005 41.829 42.059 -0.390 0.000 0.941 92 L HN 0.226 nan 8.230 nan 0.000 0.451 93 V N -5.084 114.623 119.914 -0.345 0.000 3.001 93 V HA 0.349 4.461 4.120 -0.013 0.000 0.314 93 V C 0.298 176.253 176.094 -0.231 0.000 1.099 93 V CA -0.815 61.291 62.300 -0.322 0.000 0.989 93 V CB 1.935 33.380 31.823 -0.629 0.000 1.040 93 V HN 0.067 nan 8.190 nan 0.000 0.434 94 E N 0.623 120.757 120.200 -0.110 0.000 2.472 94 E HA 0.202 4.544 4.350 -0.013 0.000 0.196 94 E C -0.842 175.793 176.600 0.058 0.000 1.033 94 E CA 0.379 56.746 56.400 -0.055 0.000 0.886 94 E CB 0.401 30.086 29.700 -0.026 0.000 0.944 94 E HN 0.976 nan 8.360 nan 0.000 0.492 95 D N -1.119 119.384 120.400 0.172 0.000 2.570 95 D HA 0.044 4.677 4.640 -0.013 0.000 0.244 95 D C 0.552 177.113 176.300 0.436 0.000 1.178 95 D CA -0.625 53.536 54.000 0.269 0.000 0.881 95 D CB 1.081 41.996 40.800 0.192 0.000 1.453 95 D HN -0.157 nan 8.370 nan 0.000 0.447 96 T N -2.668 112.042 114.554 0.261 0.000 3.055 96 T HA 0.099 4.441 4.350 -0.013 0.000 0.265 96 T C 0.640 175.396 174.700 0.094 0.000 1.111 96 T CA 0.291 62.444 62.100 0.088 0.000 1.118 96 T CB -0.121 68.704 68.868 -0.072 0.000 0.909 96 T HN 0.220 nan 8.240 nan 0.000 0.501 97 V N 2.870 122.868 119.914 0.140 0.000 2.448 97 V HA 0.730 4.842 4.120 -0.013 0.000 0.295 97 V C -0.587 175.609 176.094 0.170 0.000 1.025 97 V CA -1.219 61.083 62.300 0.002 0.000 0.859 97 V CB 0.652 32.468 31.823 -0.011 0.000 0.988 97 V HN 0.584 nan 8.190 nan 0.000 0.431 98 F N 1.301 121.266 119.950 0.026 0.000 2.985 98 F HA 0.888 5.407 4.527 -0.014 0.000 0.322 98 F C -0.312 175.507 175.800 0.032 0.000 1.187 98 F CA -0.852 57.170 58.000 0.038 0.000 0.910 98 F CB 1.637 40.673 39.000 0.060 0.000 1.411 98 F HN 0.438 nan 8.300 nan 0.000 0.492 99 T N -0.773 113.962 114.554 0.302 0.000 2.924 99 T HA 0.839 5.181 4.350 -0.013 0.000 0.291 99 T C -1.095 173.753 174.700 0.246 0.000 1.045 99 T CA -0.646 61.552 62.100 0.164 0.000 1.015 99 T CB 1.962 70.890 68.868 0.101 0.000 1.103 99 T HN 0.718 nan 8.240 nan 0.000 0.496 100 I N 1.305 121.965 120.570 0.150 0.000 2.466 100 I HA 0.351 4.514 4.170 -0.013 0.000 0.289 100 I C 0.074 176.239 176.117 0.079 0.000 1.026 100 I CA -0.767 60.620 61.300 0.145 0.000 1.078 100 I CB 2.082 40.167 38.000 0.141 0.000 1.249 100 I HN 0.769 nan 8.210 nan 0.000 0.429 101 E N 5.386 125.628 120.200 0.070 0.000 2.290 101 E HA 0.283 4.625 4.350 -0.013 0.000 0.277 101 E C -0.577 176.030 176.600 0.013 0.000 1.035 101 E CA -0.134 56.287 56.400 0.035 0.000 0.873 101 E CB 0.935 30.654 29.700 0.030 0.000 1.029 101 E HN 0.693 nan 8.360 nan 0.000 0.419 102 T N 1.008 115.559 114.554 -0.006 0.000 2.910 102 T HA 0.210 4.553 4.350 -0.013 0.000 0.287 102 T C 0.738 175.412 174.700 -0.042 0.000 1.050 102 T CA -0.909 61.172 62.100 -0.031 0.000 1.011 102 T CB 0.992 69.839 68.868 -0.036 0.000 1.195 102 T HN 0.365 nan 8.240 nan 0.000 0.540 103 L N 1.021 122.205 121.223 -0.066 0.000 2.141 103 L HA 0.308 4.640 4.340 -0.013 0.000 0.209 103 L C 2.520 179.358 176.870 -0.052 0.000 1.094 103 L CA 2.067 56.865 54.840 -0.069 0.000 0.763 103 L CB -1.161 40.837 42.059 -0.101 0.000 0.908 103 L HN 0.951 nan 8.230 nan 0.000 0.437 104 A N -1.413 121.378 122.820 -0.049 0.000 2.251 104 A HA 0.545 4.857 4.320 -0.013 0.000 0.209 104 A C 1.058 178.628 177.584 -0.025 0.000 1.187 104 A CA 0.584 52.600 52.037 -0.036 0.000 0.823 104 A CB -0.834 18.143 19.000 -0.038 0.000 0.846 104 A HN 0.566 nan 8.150 nan 0.000 0.486 105 G N -1.271 107.516 108.800 -0.022 0.000 2.408 105 G HA2 0.064 4.017 3.960 -0.013 0.000 0.682 105 G HA3 0.064 4.017 3.960 -0.013 0.000 0.682 105 G C -0.702 174.194 174.900 -0.006 0.000 1.303 105 G CA -0.630 44.463 45.100 -0.012 0.000 0.966 105 G HN 0.401 nan 8.290 nan 0.000 0.560 106 I N 0.131 120.702 120.570 0.002 0.000 2.395 106 I HA 0.454 4.616 4.170 -0.013 0.000 0.289 106 I C 0.433 176.554 176.117 0.006 0.000 1.023 106 I CA -0.716 60.591 61.300 0.011 0.000 1.350 106 I CB 1.437 39.449 38.000 0.020 0.000 1.409 106 I HN 0.324 nan 8.210 nan 0.000 0.507 107 V N 5.271 125.189 119.914 0.007 0.000 2.495 107 V HA 0.286 4.398 4.120 -0.013 0.000 0.298 107 V C 0.152 176.232 176.094 -0.023 0.000 1.031 107 V CA -0.572 61.722 62.300 -0.011 0.000 0.871 107 V CB 1.990 33.804 31.823 -0.014 0.000 0.988 107 V HN 0.734 nan 8.190 nan 0.000 0.432 108 T N 4.508 119.033 114.554 -0.048 0.000 2.869 108 T HA 0.631 4.973 4.350 -0.013 0.000 0.295 108 T C 0.075 174.672 174.700 -0.172 0.000 0.987 108 T CA -0.086 61.958 62.100 -0.093 0.000 1.109 108 T CB 1.200 70.025 68.868 -0.072 0.000 0.932 108 T HN 0.946 nan 8.240 nan 0.000 0.518 109 A N 2.901 125.521 122.820 -0.334 0.000 2.393 109 A HA 0.703 5.015 4.320 -0.013 0.000 0.306 109 A C -0.573 176.646 177.584 -0.607 0.000 1.050 109 A CA -0.786 50.962 52.037 -0.482 0.000 0.724 109 A CB 1.359 19.970 19.000 -0.649 0.000 1.248 109 A HN 0.812 nan 8.150 nan 0.000 0.424 110 E N 1.816 121.782 120.200 -0.391 0.000 2.255 110 E HA 0.493 4.835 4.350 -0.013 0.000 0.256 110 E C -0.909 175.554 176.600 -0.228 0.000 0.887 110 E CA -0.652 55.569 56.400 -0.298 0.000 0.782 110 E CB 1.533 31.125 29.700 -0.181 0.000 1.214 110 E HN 0.780 nan 8.360 nan 0.000 0.417 111 V N 1.802 121.583 119.914 -0.222 0.000 2.607 111 V HA 0.523 4.635 4.120 -0.013 0.000 0.289 111 V C 0.033 176.007 176.094 -0.199 0.000 1.053 111 V CA -0.361 61.824 62.300 -0.191 0.000 0.996 111 V CB 1.453 33.146 31.823 -0.216 0.000 0.995 111 V HN 0.590 nan 8.190 nan 0.000 0.476 112 T N 4.882 119.346 114.554 -0.151 0.000 2.733 112 T HA 0.556 4.899 4.350 -0.013 0.000 0.294 112 T C -0.131 174.495 174.700 -0.124 0.000 0.956 112 T CA -0.203 61.825 62.100 -0.120 0.000 0.987 112 T CB 0.966 69.786 68.868 -0.081 0.000 0.920 112 T HN 0.691 nan 8.240 nan 0.000 0.470 113 V N 3.898 123.734 119.914 -0.129 0.000 2.547 113 V HA 0.391 4.503 4.120 -0.013 0.000 0.299 113 V C 0.754 176.826 176.094 -0.037 0.000 1.040 113 V CA -0.476 61.772 62.300 -0.086 0.000 0.913 113 V CB 1.935 33.705 31.823 -0.089 0.000 0.992 113 V HN 0.901 nan 8.190 nan 0.000 0.449 114 E N 1.790 121.981 120.200 -0.015 0.000 2.419 114 E HA 0.205 4.547 4.350 -0.013 0.000 0.197 114 E C 0.053 176.654 176.600 0.002 0.000 0.920 114 E CA 0.112 56.507 56.400 -0.009 0.000 1.085 114 E CB 0.646 30.340 29.700 -0.011 0.000 1.084 114 E HN 0.766 nan 8.360 nan 0.000 0.490 115 E N -0.378 119.826 120.200 0.006 0.000 4.052 115 E HA 0.262 4.605 4.350 -0.013 0.000 0.219 115 E C -0.278 176.329 176.600 0.012 0.000 1.166 115 E CA 0.148 56.552 56.400 0.007 0.000 1.338 115 E CB 1.366 31.066 29.700 0.001 0.000 1.212 115 E HN 0.444 nan 8.360 nan 0.000 0.432 116 G N 1.336 110.154 108.800 0.030 0.000 2.205 116 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.261 116 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.261 116 G C 0.279 175.214 174.900 0.060 0.000 0.980 116 G CA 0.219 45.345 45.100 0.043 0.000 0.632 116 G HN 0.148 nan 8.290 nan 0.000 0.533 117 K N 0.072 120.498 120.400 0.044 0.000 2.267 117 K HA 0.682 4.994 4.320 -0.013 0.000 0.246 117 K C -0.053 176.567 176.600 0.035 0.000 0.954 117 K CA -0.865 55.446 56.287 0.040 0.000 0.824 117 K CB 2.419 34.926 32.500 0.011 0.000 1.167 117 K HN 0.104 nan 8.250 nan 0.000 0.431 118 V N 2.718 122.655 119.914 0.038 0.000 2.408 118 V HA 0.050 4.162 4.120 -0.013 0.000 0.267 118 V C 1.497 177.580 176.094 -0.017 0.000 1.047 118 V CA 0.003 62.299 62.300 -0.006 0.000 0.937 118 V CB 0.599 32.432 31.823 0.016 0.000 0.999 118 V HN 0.975 nan 8.190 nan 0.000 0.472 119 T N 3.198 117.732 114.554 -0.034 0.000 2.983 119 T HA 0.325 4.667 4.350 -0.013 0.000 0.250 119 T C 0.405 175.081 174.700 -0.041 0.000 1.037 119 T CA 0.350 62.431 62.100 -0.032 0.000 1.142 119 T CB 0.130 68.981 68.868 -0.028 0.000 0.876 119 T HN 0.298 nan 8.240 nan 0.000 0.455 120 L N 0.514 121.706 121.223 -0.052 0.000 2.393 120 L HA 0.799 5.131 4.340 -0.013 0.000 0.260 120 L C -1.019 175.810 176.870 -0.069 0.000 1.002 120 L CA -1.501 53.305 54.840 -0.057 0.000 0.818 120 L CB 2.254 44.280 42.059 -0.056 0.000 1.369 120 L HN 0.226 nan 8.230 nan 0.000 0.412 121 A N 1.748 124.528 122.820 -0.068 0.000 2.371 121 A HA 0.677 4.989 4.320 -0.013 0.000 0.311 121 A C -1.174 176.356 177.584 -0.090 0.000 1.068 121 A CA -0.612 51.375 52.037 -0.083 0.000 0.744 121 A CB 1.811 20.775 19.000 -0.059 0.000 1.239 121 A HN 0.635 nan 8.150 nan 0.000 0.435 122 K N 3.014 123.346 120.400 -0.113 0.000 2.339 122 K HA 0.558 4.870 4.320 -0.013 0.000 0.264 122 K C -1.276 175.254 176.600 -0.117 0.000 0.986 122 K CA -0.510 55.715 56.287 -0.103 0.000 0.866 122 K CB 0.615 33.057 32.500 -0.097 0.000 1.103 122 K HN 0.585 nan 8.250 nan 0.000 0.441 123 I N 2.647 123.161 120.570 -0.094 0.000 2.530 123 I HA 0.169 4.331 4.170 -0.013 0.000 0.297 123 I C -0.141 175.934 176.117 -0.070 0.000 1.011 123 I CA -0.903 60.343 61.300 -0.089 0.000 1.107 123 I CB 1.583 39.541 38.000 -0.070 0.000 1.285 123 I HN 0.662 nan 8.210 nan 0.000 0.436 124 D N 6.067 126.429 120.400 -0.064 0.000 2.336 124 D HA 0.166 4.798 4.640 -0.013 0.000 0.249 124 D C 0.621 176.898 176.300 -0.038 0.000 1.213 124 D CA -0.113 53.861 54.000 -0.043 0.000 0.870 124 D CB 0.931 41.710 40.800 -0.035 0.000 1.076 124 D HN 0.221 nan 8.370 nan 0.000 0.483 125 M N 2.290 121.866 119.600 -0.039 0.000 2.495 125 M HA 0.232 4.705 4.480 -0.013 0.000 0.237 125 M C 1.153 177.432 176.300 -0.036 0.000 1.131 125 M CA 0.143 55.416 55.300 -0.045 0.000 1.032 125 M CB -0.814 31.746 32.600 -0.066 0.000 1.513 125 M HN 0.582 nan 8.290 nan 0.000 0.488 126 G N 0.836 109.625 108.800 -0.018 0.000 2.728 126 G HA2 -0.019 3.934 3.960 -0.013 0.000 0.294 126 G HA3 -0.019 3.934 3.960 -0.013 0.000 0.294 126 G C -0.555 174.348 174.900 0.004 0.000 1.342 126 G CA -0.543 44.555 45.100 -0.002 0.000 0.866 126 G HN 0.672 nan 8.290 nan 0.000 0.534 127 A N 1.205 124.040 122.820 0.025 0.000 2.340 127 A HA 0.831 5.143 4.320 -0.013 0.000 0.268 127 A C -1.155 176.408 177.584 -0.035 0.000 1.100 127 A CA -0.383 51.683 52.037 0.048 0.000 0.803 127 A CB 0.353 19.415 19.000 0.102 0.000 1.043 127 A HN 0.884 nan 8.150 nan 0.000 0.488 128 P HA 0.343 nan 4.420 nan 0.000 0.274 128 P C -1.019 176.250 177.300 -0.052 0.000 1.237 128 P CA -0.170 62.825 63.100 -0.175 0.000 0.793 128 P CB 0.640 32.084 31.700 -0.427 0.000 0.977 129 R N 1.481 121.964 120.500 -0.028 0.000 2.480 129 R HA 0.478 4.810 4.340 -0.013 0.000 0.306 129 R C 0.515 176.837 176.300 0.037 0.000 0.958 129 R CA -0.614 55.498 56.100 0.021 0.000 0.861 129 R CB 1.427 31.743 30.300 0.026 0.000 1.171 129 R HN 0.399 nan 8.270 nan 0.000 0.445 130 L N 0.826 122.089 121.223 0.067 0.000 2.858 130 L HA 0.201 4.534 4.340 -0.013 0.000 0.251 130 L C 0.040 176.979 176.870 0.116 0.000 1.149 130 L CA 0.052 54.953 54.840 0.102 0.000 0.955 130 L CB 0.976 43.117 42.059 0.135 0.000 1.289 130 L HN 0.587 nan 8.230 nan 0.000 0.542 131 T N -0.249 114.360 114.554 0.091 0.000 2.899 131 T HA 0.184 4.526 4.350 -0.013 0.000 0.295 131 T C 1.320 176.069 174.700 0.083 0.000 1.033 131 T CA -0.505 61.644 62.100 0.081 0.000 1.084 131 T CB 1.582 70.488 68.868 0.063 0.000 0.979 131 T HN 0.106 nan 8.240 nan 0.000 0.532 132 R N 1.677 122.222 120.500 0.075 0.000 2.083 132 R HA -0.115 4.217 4.340 -0.013 0.000 0.237 132 R C 2.589 178.929 176.300 0.067 0.000 1.137 132 R CA 1.444 57.589 56.100 0.076 0.000 0.951 132 R CB -1.014 29.317 30.300 0.053 0.000 0.851 132 R HN 0.750 nan 8.270 nan 0.000 0.434 133 A N 1.246 124.097 122.820 0.052 0.000 2.076 133 A HA -0.182 4.130 4.320 -0.013 0.000 0.220 133 A C 1.748 179.359 177.584 0.045 0.000 1.160 133 A CA 1.459 53.522 52.037 0.043 0.000 0.653 133 A CB -0.242 18.779 19.000 0.034 0.000 0.801 133 A HN 0.394 nan 8.150 nan 0.000 0.455 134 E N -0.722 119.509 120.200 0.052 0.000 2.400 134 E HA 0.031 4.373 4.350 -0.013 0.000 0.195 134 E C 1.511 178.141 176.600 0.051 0.000 1.012 134 E CA -0.047 56.381 56.400 0.047 0.000 0.875 134 E CB 0.055 29.783 29.700 0.047 0.000 0.859 134 E HN 0.512 nan 8.360 nan 0.000 0.498 135 I N 1.924 122.538 120.570 0.074 0.000 2.113 135 I HA -0.068 4.095 4.170 -0.013 0.000 0.238 135 I C -1.324 174.829 176.117 0.060 0.000 1.070 135 I CA 0.918 62.270 61.300 0.088 0.000 1.332 135 I CB -2.328 35.772 38.000 0.167 0.000 1.044 135 I HN 0.016 nan 8.210 nan 0.000 0.402 136 P HA 0.390 nan 4.420 nan 0.000 0.282 136 P C -0.572 176.811 177.300 0.139 0.000 1.259 136 P CA -0.356 62.797 63.100 0.089 0.000 0.826 136 P CB 2.311 34.046 31.700 0.057 0.000 1.064 137 M N 0.903 120.561 119.600 0.097 0.000 2.534 137 M HA 0.369 4.842 4.480 -0.013 0.000 0.280 137 M C -1.698 174.602 176.300 -0.001 0.000 1.217 137 M CA -0.854 54.478 55.300 0.053 0.000 0.893 137 M CB 1.882 34.544 32.600 0.102 0.000 1.730 137 M HN 0.148 nan 8.290 nan 0.000 0.483 138 L N 1.485 122.673 121.223 -0.059 0.000 2.400 138 L HA 0.966 5.298 4.340 -0.013 0.000 0.264 138 L C 0.685 177.539 176.870 -0.026 0.000 1.061 138 L CA -0.072 54.748 54.840 -0.033 0.000 0.799 138 L CB 1.493 43.532 42.059 -0.033 0.000 1.240 138 L HN 0.986 nan 8.230 nan 0.000 0.461 139 G N 0.780 109.576 108.800 -0.006 0.000 2.631 139 G HA2 -0.096 3.857 3.960 -0.013 0.000 0.504 139 G HA3 -0.096 3.857 3.960 -0.013 0.000 0.504 139 G C -1.224 173.679 174.900 0.004 0.000 1.306 139 G CA -0.794 44.307 45.100 0.001 0.000 0.897 139 G HN 0.576 nan 8.290 nan 0.000 0.520 140 E N -0.546 119.655 120.200 0.002 0.000 2.293 140 E HA 0.612 4.955 4.350 -0.013 0.000 0.270 140 E C -0.012 176.584 176.600 -0.007 0.000 0.879 140 E CA -0.342 56.059 56.400 0.001 0.000 0.756 140 E CB 2.163 31.864 29.700 0.000 0.000 1.208 140 E HN 2.369 nan 8.360 nan 0.000 0.428 141 G N 2.126 110.921 108.800 -0.007 0.000 3.353 141 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.682 141 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.682 141 G C -0.521 174.367 174.900 -0.020 0.000 1.192 141 G CA -0.791 44.296 45.100 -0.022 0.000 1.111 141 G HN 0.524 nan 8.290 nan 0.000 0.493 142 E N 0.408 120.603 120.200 -0.009 0.000 3.191 142 E HA 0.304 4.646 4.350 -0.013 0.000 0.192 142 E C 0.140 176.741 176.600 0.002 0.000 0.972 142 E CA -0.258 56.148 56.400 0.010 0.000 1.266 142 E CB 1.127 30.862 29.700 0.058 0.000 1.076 142 E HN 0.446 nan 8.360 nan 0.000 0.462 143 T N 1.573 116.097 114.554 -0.050 0.000 2.770 143 T HA 0.249 4.591 4.350 -0.013 0.000 0.283 143 T C -1.577 173.047 174.700 -0.127 0.000 0.988 143 T CA -1.355 60.720 62.100 -0.041 0.000 0.957 143 T CB 1.454 70.309 68.868 -0.023 0.000 0.930 143 T HN -0.001 nan 8.240 nan 0.000 0.443 144 P HA 0.157 nan 4.420 nan 0.000 0.233 144 P C -0.141 177.295 177.300 0.227 0.000 1.167 144 P CA 0.443 63.596 63.100 0.090 0.000 0.770 144 P CB -0.051 31.773 31.700 0.207 0.000 0.837 145 F N -2.691 117.292 119.950 0.054 0.000 2.877 145 F HA 0.497 5.016 4.527 -0.013 0.000 0.319 145 F C -1.222 174.606 175.800 0.046 0.000 1.174 145 F CA -1.837 56.200 58.000 0.063 0.000 0.903 145 F CB 0.306 39.356 39.000 0.084 0.000 1.357 145 F HN -0.440 nan 8.300 nan 0.000 0.472 146 I N 2.446 123.175 120.570 0.265 0.000 2.312 146 I HA 0.466 4.628 4.170 -0.013 0.000 0.291 146 I C -0.300 175.913 176.117 0.159 0.000 1.031 146 I CA -0.176 61.199 61.300 0.126 0.000 1.293 146 I CB 1.116 39.221 38.000 0.174 0.000 1.403 146 I HN 0.593 nan 8.210 nan 0.000 0.484 147 R N 6.006 126.468 120.500 -0.063 0.000 2.514 147 R HA 0.387 4.720 4.340 -0.013 0.000 0.296 147 R C -1.241 174.903 176.300 -0.260 0.000 1.012 147 R CA -0.513 55.529 56.100 -0.096 0.000 0.897 147 R CB 1.561 31.846 30.300 -0.025 0.000 1.184 147 R HN 0.511 nan 8.270 nan 0.000 0.440 148 E N 2.469 122.337 120.200 -0.553 0.000 2.227 148 E HA 0.278 4.621 4.350 -0.013 0.000 0.268 148 E C -0.835 175.546 176.600 -0.365 0.000 0.907 148 E CA -1.131 54.959 56.400 -0.517 0.000 0.786 148 E CB 1.855 31.128 29.700 -0.712 0.000 1.191 148 E HN 0.495 nan 8.360 nan 0.000 0.411 149 N N 0.888 119.526 118.700 -0.103 0.000 2.503 149 N HA 0.313 5.045 4.740 -0.013 0.000 0.267 149 N C -1.077 174.581 175.510 0.247 0.000 1.214 149 N CA 0.094 53.181 53.050 0.062 0.000 0.959 149 N CB 0.370 38.887 38.487 0.049 0.000 1.142 149 N HN 0.330 nan 8.380 nan 0.000 0.455 150 F N 1.194 121.248 119.950 0.173 0.000 2.653 150 F HA 0.411 4.930 4.527 -0.013 0.000 0.327 150 F C -1.302 174.678 175.800 0.300 0.000 1.195 150 F CA -0.731 57.424 58.000 0.258 0.000 0.993 150 F CB 0.855 40.084 39.000 0.382 0.000 1.259 150 F HN 0.210 nan 8.300 nan 0.000 0.478 151 L N 6.666 127.776 121.223 -0.189 0.000 2.265 151 L HA 0.380 4.712 4.340 -0.013 0.000 0.288 151 L C -1.445 175.376 176.870 -0.083 0.000 1.058 151 L CA -0.784 54.016 54.840 -0.067 0.000 0.809 151 L CB 1.111 43.117 42.059 -0.088 0.000 1.179 151 L HN 0.623 nan 8.230 nan 0.000 0.429 152 Y N 4.459 124.823 120.300 0.107 0.000 2.358 152 Y HA 0.217 4.759 4.550 -0.013 0.000 0.324 152 Y C 0.167 176.233 175.900 0.276 0.000 1.123 152 Y CA -1.163 57.044 58.100 0.178 0.000 1.067 152 Y CB 1.054 39.719 38.460 0.342 0.000 1.230 152 Y HN 0.699 nan 8.280 nan 0.000 0.429 153 N N 4.536 122.941 118.700 -0.492 0.000 2.756 153 N HA -0.251 4.481 4.740 -0.013 0.000 0.248 153 N C -0.385 175.015 175.510 -0.184 0.000 1.062 153 N CA 1.420 54.241 53.050 -0.382 0.000 0.696 153 N CB -1.191 37.035 38.487 -0.435 0.000 0.946 153 N HN 0.859 nan 8.380 nan 0.000 0.548 154 N N -1.206 117.377 118.700 -0.196 0.000 2.713 154 N HA -0.244 4.489 4.740 -0.013 0.000 0.251 154 N C -1.130 174.142 175.510 -0.397 0.000 1.117 154 N CA 1.554 54.446 53.050 -0.263 0.000 0.770 154 N CB -1.119 37.195 38.487 -0.287 0.000 1.137 154 N HN 0.695 nan 8.380 nan 0.000 0.566 155 H N 0.085 119.118 119.070 -0.061 0.000 2.573 155 H HA 0.374 4.922 4.556 -0.013 0.000 0.351 155 H C 0.414 175.610 175.328 -0.220 0.000 1.163 155 H CA -0.544 55.390 56.048 -0.191 0.000 1.205 155 H CB 1.741 31.299 29.762 -0.340 0.000 1.605 155 H HN 0.006 nan 8.280 nan 0.000 0.525 156 R N 2.564 122.978 120.500 -0.145 0.000 2.229 156 R HA 0.254 4.587 4.340 -0.013 0.000 0.332 156 R C -1.091 175.094 176.300 -0.191 0.000 0.989 156 R CA -0.371 55.685 56.100 -0.073 0.000 0.842 156 R CB 0.283 30.571 30.300 -0.019 0.000 1.119 156 R HN 0.457 nan 8.270 nan 0.000 0.456 157 Y N 1.646 122.111 120.300 0.275 0.000 2.545 157 Y HA 0.686 5.230 4.550 -0.011 0.000 0.324 157 Y C 0.261 176.315 175.900 0.257 0.000 1.220 157 Y CA -0.763 57.511 58.100 0.290 0.000 1.290 157 Y CB 1.783 40.465 38.460 0.368 0.000 1.355 157 Y HN 0.607 nan 8.280 nan 0.000 0.516 158 A N 1.281 124.348 122.820 0.412 0.000 2.459 158 A HA 0.686 4.998 4.320 -0.013 0.000 0.296 158 A C -1.654 176.105 177.584 0.292 0.000 1.039 158 A CA -0.620 51.565 52.037 0.247 0.000 0.698 158 A CB 0.252 19.338 19.000 0.144 0.000 1.261 158 A HN 0.613 nan 8.150 nan 0.000 0.405 159 F N 0.148 120.204 119.950 0.178 0.000 2.522 159 F HA 0.855 5.376 4.527 -0.010 0.000 0.324 159 F C -0.075 175.832 175.800 0.178 0.000 1.077 159 F CA -0.749 57.323 58.000 0.121 0.000 0.944 159 F CB 1.567 40.560 39.000 -0.012 0.000 1.175 159 F HN 0.293 nan 8.300 nan 0.000 0.468 160 T N 2.591 117.365 114.554 0.366 0.000 2.795 160 T HA 0.689 5.031 4.350 -0.013 0.000 0.282 160 T C -0.235 174.674 174.700 0.348 0.000 0.980 160 T CA -0.420 61.886 62.100 0.342 0.000 1.012 160 T CB 1.219 70.285 68.868 0.330 0.000 0.936 160 T HN 0.927 nan 8.240 nan 0.000 0.457 161 A N 3.205 126.242 122.820 0.361 0.000 2.290 161 A HA 0.764 5.076 4.320 -0.013 0.000 0.310 161 A C -0.542 177.158 177.584 0.193 0.000 1.202 161 A CA -0.525 51.704 52.037 0.319 0.000 0.837 161 A CB 0.480 19.727 19.000 0.413 0.000 1.139 161 A HN 0.696 nan 8.150 nan 0.000 0.509 162 V N 1.318 121.311 119.914 0.132 0.000 2.932 162 V HA 0.612 4.724 4.120 -0.013 0.000 0.307 162 V C -0.115 176.039 176.094 0.099 0.000 1.147 162 V CA -0.576 61.763 62.300 0.065 0.000 0.951 162 V CB 2.153 33.956 31.823 -0.033 0.000 1.031 162 V HN 0.946 nan 8.190 nan 0.000 0.426 163 S N 4.265 120.002 115.700 0.062 0.000 2.478 163 S HA 0.631 5.094 4.470 -0.013 0.000 0.312 163 S C -0.032 174.592 174.600 0.040 0.000 1.094 163 S CA -0.653 57.592 58.200 0.075 0.000 1.081 163 S CB 1.081 64.304 63.200 0.040 0.000 1.007 163 S HN 0.617 nan 8.310 nan 0.000 0.475 164 M N 4.180 123.831 119.600 0.085 0.000 2.771 164 M HA 0.296 4.768 4.480 -0.013 0.000 0.341 164 M C 1.333 177.646 176.300 0.021 0.000 1.226 164 M CA 0.416 55.723 55.300 0.012 0.000 0.955 164 M CB -0.364 32.223 32.600 -0.020 0.000 1.318 164 M HN 1.089 nan 8.290 nan 0.000 0.514 165 G N 1.955 110.766 108.800 0.017 0.000 2.232 165 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.226 165 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.226 165 G C -0.011 174.882 174.900 -0.012 0.000 0.996 165 G CA 0.139 45.240 45.100 0.001 0.000 0.626 165 G HN 0.607 nan 8.290 nan 0.000 0.509 166 N N -0.085 118.608 118.700 -0.013 0.000 2.329 166 N HA 0.681 5.413 4.740 -0.013 0.000 0.282 166 N C -3.514 171.851 175.510 -0.242 0.000 1.198 166 N CA -2.090 50.893 53.050 -0.112 0.000 0.790 166 N CB 3.252 41.663 38.487 -0.127 0.000 1.579 166 N HN 0.057 nan 8.380 nan 0.000 0.475 167 P HA 0.198 nan 4.420 nan 0.000 0.280 167 P C -1.321 175.609 177.300 -0.617 0.000 1.244 167 P CA 0.292 63.201 63.100 -0.317 0.000 0.784 167 P CB 0.611 32.179 31.700 -0.219 0.000 0.913 168 H N 0.700 119.678 119.070 -0.154 0.000 2.771 168 H HA 0.567 5.115 4.556 -0.013 0.000 0.361 168 H C -0.802 174.405 175.328 -0.201 0.000 1.108 168 H CA -0.737 55.197 56.048 -0.189 0.000 1.201 168 H CB 2.550 32.240 29.762 -0.120 0.000 1.681 168 H HN 0.454 nan 8.280 nan 0.000 0.534 169 A N 3.271 125.967 122.820 -0.207 0.000 2.310 169 A HA 0.496 4.808 4.320 -0.013 0.000 0.304 169 A C -0.509 176.953 177.584 -0.202 0.000 1.231 169 A CA -0.616 51.290 52.037 -0.219 0.000 0.799 169 A CB 0.522 19.112 19.000 -0.684 0.000 1.162 169 A HN 0.337 nan 8.150 nan 0.000 0.486 170 V N 4.576 124.454 119.914 -0.061 0.000 2.350 170 V HA 0.355 4.468 4.120 -0.013 0.000 0.276 170 V C -0.037 175.960 176.094 -0.161 0.000 1.028 170 V CA -0.056 62.122 62.300 -0.204 0.000 0.860 170 V CB 0.780 32.478 31.823 -0.209 0.000 0.990 170 V HN 0.747 nan 8.190 nan 0.000 0.453 171 I N 4.834 125.207 120.570 -0.329 0.000 2.460 171 I HA 0.491 4.653 4.170 -0.013 0.000 0.298 171 I C -0.620 175.407 176.117 -0.151 0.000 0.989 171 I CA -0.296 60.938 61.300 -0.110 0.000 1.173 171 I CB 1.670 39.558 38.000 -0.187 0.000 1.338 171 I HN 0.399 nan 8.210 nan 0.000 0.456 172 F N 5.423 125.443 119.950 0.116 0.000 2.421 172 F HA 0.607 5.127 4.527 -0.011 0.000 0.337 172 F C 0.215 176.117 175.800 0.171 0.000 1.105 172 F CA -0.680 57.395 58.000 0.125 0.000 1.049 172 F CB 1.634 40.697 39.000 0.105 0.000 1.139 172 F HN 0.134 nan 8.300 nan 0.000 0.479 173 V N -0.936 119.157 119.914 0.299 0.000 3.141 173 V HA 0.530 4.642 4.120 -0.013 0.000 0.312 173 V C -0.653 175.549 176.094 0.180 0.000 1.157 173 V CA -0.744 61.699 62.300 0.238 0.000 1.041 173 V CB 1.991 33.943 31.823 0.216 0.000 1.071 173 V HN 0.611 nan 8.190 nan 0.000 0.441 174 D N 0.037 120.517 120.400 0.134 0.000 2.327 174 D HA 0.184 4.816 4.640 -0.013 0.000 0.205 174 D C -0.308 176.041 176.300 0.080 0.000 0.989 174 D CA 1.209 55.270 54.000 0.101 0.000 0.873 174 D CB 0.394 41.241 40.800 0.078 0.000 0.955 174 D HN 0.788 nan 8.370 nan 0.000 0.515 175 D N -0.876 119.567 120.400 0.070 0.000 2.616 175 D HA 0.020 4.652 4.640 -0.013 0.000 0.238 175 D C 1.073 177.393 176.300 0.034 0.000 1.354 175 D CA -0.416 53.613 54.000 0.048 0.000 0.970 175 D CB 1.767 42.585 40.800 0.031 0.000 1.369 175 D HN -0.110 nan 8.370 nan 0.000 0.585 176 V N 1.667 121.603 119.914 0.036 0.000 2.759 176 V HA -0.051 4.061 4.120 -0.013 0.000 0.256 176 V C 1.722 177.798 176.094 -0.031 0.000 1.080 176 V CA 1.214 63.519 62.300 0.008 0.000 1.101 176 V CB -0.530 31.311 31.823 0.030 0.000 0.698 176 V HN 0.367 nan 8.190 nan 0.000 0.477 177 E N 0.464 120.656 120.200 -0.013 0.000 2.265 177 E HA -0.142 4.200 4.350 -0.013 0.000 0.196 177 E C 1.906 178.481 176.600 -0.042 0.000 0.996 177 E CA 1.123 57.510 56.400 -0.022 0.000 0.832 177 E CB -0.145 29.551 29.700 -0.006 0.000 0.756 177 E HN 0.740 nan 8.360 nan 0.000 0.491 178 Q N -0.694 119.080 119.800 -0.044 0.000 2.165 178 Q HA 0.359 4.691 4.340 -0.013 0.000 0.245 178 Q C -0.919 175.021 176.000 -0.099 0.000 0.841 178 Q CA -0.363 55.406 55.803 -0.057 0.000 1.078 178 Q CB 1.310 30.033 28.738 -0.026 0.000 1.169 178 Q HN 0.141 nan 8.270 nan 0.000 0.475 179 A N 1.861 124.578 122.820 -0.172 0.000 2.445 179 A HA 0.275 4.588 4.320 -0.013 0.000 0.242 179 A C -1.962 175.345 177.584 -0.461 0.000 1.075 179 A CA -0.960 50.868 52.037 -0.347 0.000 0.777 179 A CB -0.090 18.579 19.000 -0.553 0.000 1.013 179 A HN 0.133 nan 8.150 nan 0.000 0.493 180 P HA 0.100 nan 4.420 nan 0.000 0.226 180 P C 0.567 177.511 177.300 -0.592 0.000 1.783 180 P CA -0.248 62.632 63.100 -0.366 0.000 0.980 180 P CB 0.181 31.791 31.700 -0.150 0.000 1.967 181 L N 2.129 122.961 121.223 -0.651 0.000 2.005 181 L HA -0.052 4.281 4.340 -0.013 0.000 0.207 181 L C 1.843 178.567 176.870 -0.243 0.000 1.072 181 L CA 2.282 56.782 54.840 -0.567 0.000 0.744 181 L CB -1.356 40.499 42.059 -0.339 0.000 0.895 181 L HN 0.002 nan 8.230 nan 0.000 0.433 182 T N -1.997 112.446 114.554 -0.185 0.000 3.148 182 T HA -0.022 4.320 4.350 -0.013 0.000 0.253 182 T C 1.519 175.997 174.700 -0.370 0.000 1.134 182 T CA 1.124 63.095 62.100 -0.214 0.000 1.051 182 T CB -0.066 68.800 68.868 -0.003 0.000 0.959 182 T HN 0.477 nan 8.240 nan 0.000 0.525 183 T N 0.483 114.852 114.554 -0.309 0.000 3.138 183 T HA 0.203 4.545 4.350 -0.013 0.000 0.245 183 T C 1.469 175.967 174.700 -0.337 0.000 0.982 183 T CA -0.116 61.872 62.100 -0.187 0.000 1.134 183 T CB -0.134 68.738 68.868 0.006 0.000 1.032 183 T HN 0.161 nan 8.240 nan 0.000 0.442 184 L N 1.405 122.393 121.223 -0.391 0.000 2.341 184 L HA 0.450 4.783 4.340 -0.013 0.000 0.214 184 L C 2.222 178.796 176.870 -0.493 0.000 1.115 184 L CA 1.806 56.273 54.840 -0.620 0.000 0.820 184 L CB -1.017 40.775 42.059 -0.444 0.000 0.944 184 L HN 0.340 nan 8.230 nan 0.000 0.452 185 G N 1.012 109.542 108.800 -0.451 0.000 2.545 185 G HA2 -0.214 3.739 3.960 -0.013 0.000 0.217 185 G HA3 -0.214 3.739 3.960 -0.013 0.000 0.217 185 G C -0.617 173.713 174.900 -0.950 0.000 1.218 185 G CA 1.040 45.790 45.100 -0.583 0.000 0.787 185 G HN 0.428 nan 8.290 nan 0.000 0.571 186 P HA -0.053 nan 4.420 nan 0.000 0.221 186 P C 2.267 179.367 177.300 -0.334 0.000 1.150 186 P CA 1.701 64.353 63.100 -0.747 0.000 0.800 186 P CB -0.296 31.001 31.700 -0.671 0.000 0.787 187 V N -2.870 116.835 119.914 -0.348 0.000 2.548 187 V HA -0.109 4.003 4.120 -0.013 0.000 0.249 187 V C 2.152 178.199 176.094 -0.078 0.000 1.055 187 V CA 1.314 63.519 62.300 -0.159 0.000 1.065 187 V CB -1.606 30.117 31.823 -0.168 0.000 0.681 187 V HN -0.073 nan 8.190 nan 0.000 0.462 188 L N 0.771 121.834 121.223 -0.268 0.000 2.209 188 L HA 0.131 4.463 4.340 -0.013 0.000 0.207 188 L C 2.547 179.290 176.870 -0.212 0.000 1.094 188 L CA 2.079 56.708 54.840 -0.352 0.000 0.790 188 L CB -0.946 40.696 42.059 -0.694 0.000 0.932 188 L HN 0.551 nan 8.230 nan 0.000 0.447 189 E N -0.702 119.370 120.200 -0.214 0.000 2.114 189 E HA -0.263 4.079 4.350 -0.013 0.000 0.199 189 E C 1.203 177.799 176.600 -0.006 0.000 1.008 189 E CA 2.067 58.398 56.400 -0.113 0.000 0.810 189 E CB 0.094 29.833 29.700 0.066 0.000 0.739 189 E HN 0.596 nan 8.360 nan 0.000 0.456 190 T N -2.230 112.353 114.554 0.048 0.000 3.092 190 T HA 0.063 4.405 4.350 -0.013 0.000 0.258 190 T C 0.636 175.415 174.700 0.131 0.000 1.031 190 T CA -0.517 61.633 62.100 0.084 0.000 0.925 190 T CB -0.089 68.812 68.868 0.055 0.000 1.036 190 T HN 0.136 nan 8.240 nan 0.000 0.544 191 H N 2.761 121.895 119.070 0.107 0.000 2.972 191 H HA 0.006 4.554 4.556 -0.014 0.000 0.343 191 H C 1.371 176.753 175.328 0.090 0.000 1.054 191 H CA 1.194 57.315 56.048 0.123 0.000 1.412 191 H CB 0.988 30.839 29.762 0.148 0.000 1.385 191 H HN 0.621 nan 8.280 nan 0.000 0.600 192 E N 4.093 124.115 120.200 -0.296 0.000 2.267 192 E HA -0.243 4.100 4.350 -0.013 0.000 0.197 192 E C 1.939 178.507 176.600 -0.053 0.000 0.998 192 E CA 1.449 57.758 56.400 -0.152 0.000 0.830 192 E CB -0.276 29.295 29.700 -0.214 0.000 0.751 192 E HN 0.774 nan 8.360 nan 0.000 0.491 193 M N -0.364 119.253 119.600 0.027 0.000 2.619 193 M HA 0.122 4.595 4.480 -0.013 0.000 0.251 193 M C -0.387 175.673 176.300 -0.400 0.000 1.106 193 M CA 0.738 55.949 55.300 -0.148 0.000 1.086 193 M CB 0.061 32.561 32.600 -0.166 0.000 1.465 193 M HN -0.095 nan 8.290 nan 0.000 0.506 194 F N 1.734 121.733 119.950 0.081 0.000 2.363 194 F HA 0.457 4.977 4.527 -0.012 0.000 0.366 194 F C -2.109 173.692 175.800 0.003 0.000 1.083 194 F CA -2.591 55.416 58.000 0.013 0.000 1.176 194 F CB 0.514 39.489 39.000 -0.041 0.000 1.432 194 F HN -0.041 nan 8.300 nan 0.000 0.482 195 P HA -0.120 nan 4.420 nan 0.000 0.221 195 P C 0.916 178.254 177.300 0.064 0.000 1.150 195 P CA 1.251 64.393 63.100 0.070 0.000 0.800 195 P CB 0.365 32.090 31.700 0.042 0.000 0.787 196 E N -1.042 119.202 120.200 0.073 0.000 2.444 196 E HA 0.121 4.463 4.350 -0.013 0.000 0.191 196 E C -0.106 176.505 176.600 0.019 0.000 1.041 196 E CA -0.194 56.227 56.400 0.035 0.000 0.883 196 E CB 0.118 29.830 29.700 0.020 0.000 1.024 196 E HN 0.086 nan 8.360 nan 0.000 0.470 197 R N -1.628 118.906 120.500 0.057 0.000 3.876 197 R HA -0.161 4.171 4.340 -0.013 0.000 0.488 197 R C -0.951 175.258 176.300 -0.153 0.000 0.241 197 R CA 0.592 56.692 56.100 0.000 0.000 1.529 197 R CB -0.860 29.424 30.300 -0.025 0.000 1.077 197 R HN 0.079 nan 8.270 nan 0.000 0.529 198 V N 0.601 120.321 119.914 -0.323 0.000 3.120 198 V HA 0.394 4.507 4.120 -0.013 0.000 0.303 198 V C -1.266 174.591 176.094 -0.395 0.000 1.238 198 V CA -0.868 61.101 62.300 -0.552 0.000 1.008 198 V CB 2.395 33.451 31.823 -1.278 0.000 1.064 198 V HN 0.687 nan 8.190 nan 0.000 0.434 199 N N 3.068 121.539 118.700 -0.381 0.000 2.455 199 N HA 0.459 5.191 4.740 -0.013 0.000 0.280 199 N C -0.917 174.456 175.510 -0.228 0.000 1.055 199 N CA -0.193 52.727 53.050 -0.217 0.000 0.961 199 N CB 2.057 40.437 38.487 -0.177 0.000 1.121 199 N HN 0.426 nan 8.380 nan 0.000 0.476 200 V N 2.446 122.259 119.914 -0.170 0.000 2.328 200 V HA 0.213 4.325 4.120 -0.013 0.000 0.278 200 V C -0.055 175.794 176.094 -0.408 0.000 1.021 200 V CA -0.669 61.419 62.300 -0.353 0.000 0.838 200 V CB 0.948 32.543 31.823 -0.380 0.000 0.999 200 V HN 0.530 nan 8.190 nan 0.000 0.447 201 E N 3.995 123.888 120.200 -0.511 0.000 2.231 201 E HA 0.658 5.000 4.350 -0.013 0.000 0.277 201 E C -1.159 174.964 176.600 -0.795 0.000 0.999 201 E CA -0.169 55.895 56.400 -0.559 0.000 0.827 201 E CB 1.452 30.922 29.700 -0.383 0.000 1.101 201 E HN 0.500 nan 8.360 nan 0.000 0.393 202 F N 2.888 122.596 119.950 -0.405 0.000 2.493 202 F HA 0.503 5.021 4.527 -0.015 0.000 0.329 202 F C -0.068 175.558 175.800 -0.289 0.000 1.126 202 F CA -1.019 56.814 58.000 -0.279 0.000 0.937 202 F CB 0.944 39.826 39.000 -0.197 0.000 1.146 202 F HN 0.291 nan 8.300 nan 0.000 0.442 203 I N -0.536 119.984 120.570 -0.084 0.000 2.647 203 I HA 0.608 4.770 4.170 -0.013 0.000 0.295 203 I C -1.238 174.916 176.117 0.061 0.000 1.078 203 I CA -0.795 60.475 61.300 -0.050 0.000 1.048 203 I CB 2.418 40.341 38.000 -0.130 0.000 1.239 203 I HN 0.571 nan 8.210 nan 0.000 0.421 204 E N 6.220 126.484 120.200 0.107 0.000 2.113 204 E HA 0.374 4.716 4.350 -0.013 0.000 0.273 204 E C -0.985 175.706 176.600 0.152 0.000 0.924 204 E CA -0.896 55.587 56.400 0.138 0.000 0.764 204 E CB 1.275 31.043 29.700 0.114 0.000 1.104 204 E HN 0.546 nan 8.360 nan 0.000 0.406 205 I N 6.902 127.582 120.570 0.184 0.000 2.436 205 I HA -0.009 4.153 4.170 -0.013 0.000 0.289 205 I C 1.079 177.273 176.117 0.128 0.000 1.083 205 I CA 0.408 61.809 61.300 0.169 0.000 1.372 205 I CB 0.460 38.578 38.000 0.196 0.000 1.408 205 I HN 0.784 nan 8.210 nan 0.000 0.516 206 L N 6.055 127.349 121.223 0.119 0.000 2.253 206 L HA 0.022 4.355 4.340 -0.013 0.000 0.205 206 L C 0.561 177.480 176.870 0.082 0.000 1.078 206 L CA 0.566 55.466 54.840 0.098 0.000 0.805 206 L CB -0.181 41.944 42.059 0.109 0.000 0.963 206 L HN 0.757 nan 8.230 nan 0.000 0.459 207 N N -2.686 116.065 118.700 0.084 0.000 3.449 207 N HA 0.072 4.805 4.740 -0.013 0.000 0.312 207 N C -0.208 175.343 175.510 0.067 0.000 1.582 207 N CA -0.754 52.337 53.050 0.067 0.000 0.850 207 N CB 0.485 39.007 38.487 0.059 0.000 1.822 207 N HN -0.165 nan 8.380 nan 0.000 0.577 208 E N -0.792 119.440 120.200 0.053 0.000 2.481 208 E HA 0.049 4.391 4.350 -0.013 0.000 0.195 208 E C -0.171 176.456 176.600 0.045 0.000 1.047 208 E CA 0.583 57.013 56.400 0.050 0.000 0.867 208 E CB 0.089 29.811 29.700 0.037 0.000 0.858 208 E HN 0.478 nan 8.360 nan 0.000 0.513 209 E N 0.580 120.805 120.200 0.042 0.000 2.693 209 E HA 0.150 4.492 4.350 -0.013 0.000 0.214 209 E C -0.550 176.063 176.600 0.023 0.000 0.990 209 E CA 0.015 56.432 56.400 0.029 0.000 1.047 209 E CB 0.824 30.537 29.700 0.021 0.000 1.039 209 E HN 0.050 nan 8.360 nan 0.000 0.475 210 E N 1.354 121.581 120.200 0.044 0.000 2.381 210 E HA 0.312 4.655 4.350 -0.013 0.000 0.286 210 E C -1.452 175.205 176.600 0.095 0.000 0.960 210 E CA -0.371 56.061 56.400 0.053 0.000 0.793 210 E CB 1.480 31.246 29.700 0.110 0.000 1.225 210 E HN 0.084 nan 8.360 nan 0.000 0.420 211 M N 1.513 121.172 119.600 0.099 0.000 2.520 211 M HA 0.612 5.084 4.480 -0.013 0.000 0.280 211 M C -1.701 174.727 176.300 0.214 0.000 1.232 211 M CA -1.018 54.370 55.300 0.147 0.000 0.892 211 M CB 1.937 34.606 32.600 0.116 0.000 1.728 211 M HN 0.124 nan 8.290 nan 0.000 0.475 212 N N 1.268 120.098 118.700 0.217 0.000 2.487 212 N HA 0.701 5.433 4.740 -0.013 0.000 0.292 212 N C -1.994 173.657 175.510 0.235 0.000 1.108 212 N CA -0.099 53.089 53.050 0.231 0.000 0.956 212 N CB 1.924 40.509 38.487 0.164 0.000 1.176 212 N HN 0.735 nan 8.380 nan 0.000 0.484 213 F N 0.954 120.945 119.950 0.068 0.000 2.561 213 F HA 0.519 5.037 4.527 -0.015 0.000 0.313 213 F C -0.866 174.971 175.800 0.062 0.000 1.126 213 F CA -0.726 57.299 58.000 0.042 0.000 0.918 213 F CB 1.285 40.289 39.000 0.007 0.000 1.199 213 F HN 0.180 nan 8.300 nan 0.000 0.444 214 R N 4.051 124.277 120.500 -0.457 0.000 2.808 214 R HA 0.799 5.131 4.340 -0.013 0.000 0.272 214 R C -1.934 174.044 176.300 -0.537 0.000 0.995 214 R CA -1.191 54.733 56.100 -0.293 0.000 0.917 214 R CB 2.084 32.342 30.300 -0.070 0.000 1.217 214 R HN 0.540 nan 8.270 nan 0.000 0.471 215 V N 1.982 121.783 119.914 -0.187 0.000 2.777 215 V HA 0.437 4.549 4.120 -0.013 0.000 0.306 215 V C -1.457 174.703 176.094 0.112 0.000 1.112 215 V CA -0.733 61.520 62.300 -0.079 0.000 0.917 215 V CB 2.258 34.072 31.823 -0.016 0.000 1.018 215 V HN 0.780 nan 8.190 nan 0.000 0.426 216 W N 6.649 127.952 121.300 0.004 0.000 2.357 216 W HA 0.464 5.117 4.660 -0.012 0.000 0.317 216 W C -0.134 176.350 176.519 -0.058 0.000 1.101 216 W CA -0.427 56.910 57.345 -0.014 0.000 1.380 216 W CB 1.040 30.504 29.460 0.007 0.000 1.266 216 W HN 0.724 nan 8.180 nan 0.000 0.419 217 E N 4.731 124.696 120.200 -0.391 0.000 2.290 217 E HA 0.004 4.346 4.350 -0.013 0.000 0.277 217 E C 0.578 176.962 176.600 -0.359 0.000 1.035 217 E CA -0.296 55.925 56.400 -0.297 0.000 0.873 217 E CB 0.936 30.492 29.700 -0.240 0.000 1.029 217 E HN 0.325 nan 8.360 nan 0.000 0.419 218 R N 2.408 122.816 120.500 -0.154 0.000 2.504 218 R HA -0.193 4.140 4.340 -0.013 0.000 0.302 218 R C 0.884 177.108 176.300 -0.126 0.000 0.893 218 R CA 1.342 57.382 56.100 -0.100 0.000 1.138 218 R CB -0.323 29.903 30.300 -0.125 0.000 0.880 218 R HN 0.873 nan 8.270 nan 0.000 0.415 219 G N 2.565 111.316 108.800 -0.082 0.000 2.507 219 G HA2 -0.396 3.556 3.960 -0.013 0.000 0.240 219 G HA3 -0.396 3.556 3.960 -0.013 0.000 0.240 219 G C 0.786 175.599 174.900 -0.144 0.000 1.119 219 G CA 0.616 45.665 45.100 -0.084 0.000 0.664 219 G HN 0.622 nan 8.290 nan 0.000 0.516 220 S N -0.160 115.394 115.700 -0.244 0.000 2.357 220 S HA 0.533 4.995 4.470 -0.013 0.000 0.209 220 S C 1.597 175.874 174.600 -0.539 0.000 1.023 220 S CA 1.702 59.722 58.200 -0.300 0.000 0.933 220 S CB 0.107 63.153 63.200 -0.255 0.000 0.897 220 S HN 2.315 nan 8.310 nan 0.000 0.529 221 G N 0.529 108.757 108.800 -0.954 0.000 2.217 221 G HA2 -0.060 3.892 3.960 -0.013 0.000 0.173 221 G HA3 -0.060 3.892 3.960 -0.013 0.000 0.173 221 G C -1.130 173.124 174.900 -1.076 0.000 1.324 221 G CA -0.460 43.555 45.100 -1.809 0.000 1.225 221 G HN 0.442 nan 8.290 nan 0.000 0.494 222 V N 2.634 122.194 119.914 -0.590 0.000 2.405 222 V HA 0.535 4.647 4.120 -0.013 0.000 0.264 222 V C 0.885 176.896 176.094 -0.138 0.000 1.048 222 V CA 0.660 62.850 62.300 -0.183 0.000 0.966 222 V CB 0.145 31.969 31.823 0.002 0.000 1.015 222 V HN 1.179 nan 8.190 nan 0.000 0.477 223 T N 1.553 116.055 114.554 -0.087 0.000 2.918 223 T HA 0.348 4.691 4.350 -0.013 0.000 0.286 223 T C 0.610 175.330 174.700 0.034 0.000 1.026 223 T CA -0.720 61.357 62.100 -0.039 0.000 1.031 223 T CB 2.042 70.882 68.868 -0.046 0.000 1.046 223 T HN 0.479 nan 8.240 nan 0.000 0.479 224 Q N 0.405 120.223 119.800 0.031 0.000 2.291 224 Q HA 0.150 4.483 4.340 -0.013 0.000 0.205 224 Q C 0.424 176.479 176.000 0.092 0.000 0.970 224 Q CA 0.886 56.724 55.803 0.058 0.000 0.876 224 Q CB 0.123 28.882 28.738 0.035 0.000 0.935 224 Q HN 0.910 nan 8.270 nan 0.000 0.455 225 A N -0.105 122.768 122.820 0.087 0.000 2.522 225 A HA 0.292 4.604 4.320 -0.013 0.000 0.290 225 A C -1.501 176.115 177.584 0.053 0.000 1.047 225 A CA -0.667 51.407 52.037 0.061 0.000 0.935 225 A CB 0.447 19.476 19.000 0.048 0.000 1.451 225 A HN 0.190 nan 8.150 nan 0.000 0.398 226 C N 2.903 122.235 119.300 0.053 0.000 2.335 226 C HA 0.644 5.097 4.460 -0.013 0.000 0.318 226 C C 1.594 176.527 174.990 -0.095 0.000 1.150 226 C CA 0.467 59.515 59.018 0.050 0.000 1.466 226 C CB -0.341 27.517 27.740 0.196 0.000 2.024 226 C HN 1.250 nan 8.230 nan 0.000 0.429 227 G N 3.395 112.143 108.800 -0.086 0.000 2.433 227 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.216 227 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.216 227 G C 1.630 176.433 174.900 -0.162 0.000 1.186 227 G CA 1.837 46.852 45.100 -0.141 0.000 0.779 227 G HN 0.869 nan 8.290 nan 0.000 0.543 228 T N -0.663 113.839 114.554 -0.087 0.000 2.759 228 T HA -0.017 4.325 4.350 -0.013 0.000 0.269 228 T C 2.422 176.898 174.700 -0.373 0.000 1.042 228 T CA 1.758 63.790 62.100 -0.112 0.000 1.140 228 T CB -0.754 68.171 68.868 0.095 0.000 0.864 228 T HN 0.284 nan 8.240 nan 0.000 0.455 229 G N 1.161 109.804 108.800 -0.262 0.000 2.408 229 G HA2 0.124 4.077 3.960 -0.013 0.000 0.217 229 G HA3 0.124 4.077 3.960 -0.013 0.000 0.217 229 G C 1.908 176.695 174.900 -0.188 0.000 1.150 229 G CA 0.736 45.657 45.100 -0.299 0.000 0.776 229 G HN 0.741 nan 8.290 nan 0.000 0.542 230 A N 0.123 122.677 122.820 -0.444 0.000 1.902 230 A HA -0.070 4.242 4.320 -0.013 0.000 0.217 230 A C 2.590 179.986 177.584 -0.313 0.000 1.181 230 A CA 1.778 53.448 52.037 -0.612 0.000 0.623 230 A CB -0.981 17.582 19.000 -0.728 0.000 0.818 230 A HN 0.421 nan 8.150 nan 0.000 0.443 231 C N -0.975 118.147 119.300 -0.296 0.000 2.436 231 C HA 0.041 4.494 4.460 -0.013 0.000 0.277 231 C C 3.312 178.127 174.990 -0.293 0.000 1.241 231 C CA 0.739 59.602 59.018 -0.257 0.000 1.721 231 C CB -1.453 26.143 27.740 -0.239 0.000 2.043 231 C HN 0.715 nan 8.230 nan 0.000 0.472 232 A N 0.847 123.442 122.820 -0.375 0.000 1.903 232 A HA -0.121 4.191 4.320 -0.013 0.000 0.219 232 A C 2.367 179.812 177.584 -0.233 0.000 1.191 232 A CA 2.636 54.457 52.037 -0.361 0.000 0.638 232 A CB -1.053 17.600 19.000 -0.578 0.000 0.823 232 A HN 0.645 nan 8.150 nan 0.000 0.451 233 A N -0.965 121.757 122.820 -0.164 0.000 1.902 233 A HA 0.022 4.334 4.320 -0.013 0.000 0.217 233 A C 2.242 179.780 177.584 -0.077 0.000 1.181 233 A CA 1.797 53.777 52.037 -0.095 0.000 0.623 233 A CB -0.863 18.178 19.000 0.068 0.000 0.818 233 A HN 0.434 nan 8.150 nan 0.000 0.443 234 V N -0.458 119.406 119.914 -0.083 0.000 2.427 234 V HA -0.188 3.924 4.120 -0.013 0.000 0.248 234 V C 2.567 178.651 176.094 -0.017 0.000 1.051 234 V CA 1.767 64.049 62.300 -0.030 0.000 1.048 234 V CB -0.523 31.276 31.823 -0.042 0.000 0.666 234 V HN 0.371 nan 8.190 nan 0.000 0.456 235 V N 0.428 120.236 119.914 -0.176 0.000 2.295 235 V HA -0.265 3.847 4.120 -0.013 0.000 0.246 235 V C 2.741 178.732 176.094 -0.172 0.000 1.049 235 V CA 2.067 64.148 62.300 -0.364 0.000 1.024 235 V CB -1.163 30.207 31.823 -0.755 0.000 0.648 235 V HN 0.557 nan 8.190 nan 0.000 0.447 236 A N 0.857 123.604 122.820 -0.121 0.000 1.908 236 A HA -0.242 4.070 4.320 -0.013 0.000 0.218 236 A C 2.503 180.198 177.584 0.185 0.000 1.181 236 A CA 2.594 54.629 52.037 -0.002 0.000 0.627 236 A CB -0.783 18.230 19.000 0.022 0.000 0.818 236 A HN 0.700 nan 8.150 nan 0.000 0.445 237 S N -0.298 115.550 115.700 0.247 0.000 2.428 237 S HA -0.012 4.450 4.470 -0.013 0.000 0.230 237 S C 1.780 176.472 174.600 0.153 0.000 1.014 237 S CA 1.178 59.573 58.200 0.325 0.000 0.957 237 S CB -0.623 62.779 63.200 0.337 0.000 0.784 237 S HN 0.479 nan 8.310 nan 0.000 0.499 238 I N 1.552 122.212 120.570 0.150 0.000 2.286 238 I HA -0.098 4.064 4.170 -0.013 0.000 0.245 238 I C 2.399 178.570 176.117 0.091 0.000 1.104 238 I CA 0.891 62.290 61.300 0.165 0.000 1.397 238 I CB -0.460 37.741 38.000 0.334 0.000 1.072 238 I HN 0.228 nan 8.210 nan 0.000 0.417 239 L N 0.609 121.840 121.223 0.013 0.000 1.990 239 L HA -0.268 4.064 4.340 -0.013 0.000 0.213 239 L C 1.870 178.566 176.870 -0.291 0.000 1.072 239 L CA 1.482 56.128 54.840 -0.324 0.000 0.755 239 L CB -0.750 40.742 42.059 -0.945 0.000 0.889 239 L HN 0.357 nan 8.230 nan 0.000 0.432 240 N N 0.300 118.886 118.700 -0.191 0.000 2.575 240 N HA -0.055 4.677 4.740 -0.013 0.000 0.192 240 N C 1.322 176.820 175.510 -0.020 0.000 1.200 240 N CA 1.017 54.042 53.050 -0.041 0.000 0.897 240 N CB 0.255 38.648 38.487 -0.157 0.000 0.990 240 N HN 0.538 nan 8.380 nan 0.000 0.449 241 G N 1.026 109.828 108.800 0.004 0.000 2.168 241 G HA2 -0.349 3.604 3.960 -0.013 0.000 0.263 241 G HA3 -0.349 3.604 3.960 -0.013 0.000 0.263 241 G C 1.050 175.954 174.900 0.007 0.000 0.977 241 G CA 0.713 45.822 45.100 0.014 0.000 0.659 241 G HN 0.378 nan 8.290 nan 0.000 0.533 242 K N -1.080 119.324 120.400 0.007 0.000 2.305 242 K HA 0.422 4.734 4.320 -0.013 0.000 0.199 242 K C 1.222 177.857 176.600 0.058 0.000 1.047 242 K CA 0.666 56.968 56.287 0.025 0.000 0.976 242 K CB 0.155 32.671 32.500 0.027 0.000 0.765 242 K HN 0.509 nan 8.250 nan 0.000 0.474 243 M N -0.358 119.282 119.600 0.067 0.000 2.618 243 M HA 0.248 4.720 4.480 -0.013 0.000 0.281 243 M C -1.279 175.053 176.300 0.053 0.000 1.267 243 M CA -0.713 54.627 55.300 0.067 0.000 0.845 243 M CB 2.860 35.514 32.600 0.091 0.000 1.732 243 M HN -0.176 nan 8.290 nan 0.000 0.461 244 E N 0.903 121.126 120.200 0.037 0.000 2.231 244 E HA 0.386 4.728 4.350 -0.013 0.000 0.277 244 E C -0.897 175.705 176.600 0.004 0.000 0.999 244 E CA -0.760 55.645 56.400 0.009 0.000 0.827 244 E CB 1.752 31.449 29.700 -0.004 0.000 1.101 244 E HN 0.283 nan 8.360 nan 0.000 0.393 245 R N 0.728 121.193 120.500 -0.060 0.000 2.570 245 R HA 0.131 4.463 4.340 -0.013 0.000 0.277 245 R C 0.929 177.168 176.300 -0.101 0.000 1.039 245 R CA 1.619 57.633 56.100 -0.144 0.000 1.065 245 R CB 0.026 30.136 30.300 -0.317 0.000 0.964 245 R HN 0.769 nan 8.270 nan 0.000 0.428 246 G N 2.648 111.403 108.800 -0.074 0.000 2.234 246 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.260 246 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.260 246 G C -0.283 174.607 174.900 -0.017 0.000 0.987 246 G CA 0.287 45.359 45.100 -0.047 0.000 0.625 246 G HN 0.504 nan 8.290 nan 0.000 0.532 247 K N 1.289 121.687 120.400 -0.004 0.000 2.218 247 K HA 0.348 4.661 4.320 -0.013 0.000 0.276 247 K C 0.327 176.933 176.600 0.010 0.000 1.022 247 K CA -0.428 55.860 56.287 0.003 0.000 0.946 247 K CB 1.385 33.889 32.500 0.007 0.000 1.000 247 K HN 0.551 nan 8.250 nan 0.000 0.468 248 E N 3.268 123.468 120.200 -0.001 0.000 2.129 248 E HA 0.118 4.461 4.350 -0.013 0.000 0.283 248 E C -0.764 175.827 176.600 -0.015 0.000 1.080 248 E CA -0.230 56.164 56.400 -0.010 0.000 0.867 248 E CB 0.215 29.904 29.700 -0.019 0.000 1.056 248 E HN 0.342 nan 8.360 nan 0.000 0.404 249 I N 4.283 124.842 120.570 -0.020 0.000 2.354 249 I HA 0.149 4.311 4.170 -0.013 0.000 0.292 249 I C -0.009 176.061 176.117 -0.078 0.000 0.989 249 I CA -0.572 60.710 61.300 -0.030 0.000 1.188 249 I CB 1.956 39.951 38.000 -0.008 0.000 1.342 249 I HN 0.421 nan 8.210 nan 0.000 0.457 250 T N 5.974 120.461 114.554 -0.111 0.000 2.761 250 T HA 0.295 4.637 4.350 -0.013 0.000 0.296 250 T C -0.010 174.506 174.700 -0.306 0.000 0.934 250 T CA -0.374 61.594 62.100 -0.219 0.000 1.091 250 T CB 0.674 69.382 68.868 -0.266 0.000 0.896 250 T HN 0.192 nan 8.240 nan 0.000 0.515 251 V N 4.915 124.654 119.914 -0.292 0.000 2.347 251 V HA 0.226 4.338 4.120 -0.013 0.000 0.280 251 V C -0.127 175.806 176.094 -0.269 0.000 1.021 251 V CA -0.937 61.221 62.300 -0.236 0.000 0.847 251 V CB 0.426 32.119 31.823 -0.216 0.000 0.990 251 V HN 0.895 nan 8.190 nan 0.000 0.444 252 H N 5.098 124.187 119.070 0.033 0.000 2.969 252 H HA 0.433 4.981 4.556 -0.014 0.000 0.269 252 H C 0.038 175.423 175.328 0.095 0.000 1.223 252 H CA -0.331 55.746 56.048 0.048 0.000 1.400 252 H CB 0.213 30.008 29.762 0.055 0.000 1.500 252 H HN 0.494 nan 8.280 nan 0.000 0.486 253 L N 0.923 122.235 121.223 0.149 0.000 2.469 253 L HA 0.301 4.633 4.340 -0.013 0.000 0.253 253 L C 1.641 178.610 176.870 0.164 0.000 1.143 253 L CA -0.620 54.335 54.840 0.191 0.000 0.804 253 L CB 0.532 42.641 42.059 0.084 0.000 1.214 253 L HN 0.592 nan 8.230 nan 0.000 0.476 254 A N 1.059 123.976 122.820 0.161 0.000 1.908 254 A HA -0.115 4.197 4.320 -0.013 0.000 0.218 254 A C 1.967 179.601 177.584 0.085 0.000 1.181 254 A CA 1.995 54.096 52.037 0.106 0.000 0.627 254 A CB -1.176 17.878 19.000 0.091 0.000 0.818 254 A HN 0.980 nan 8.150 nan 0.000 0.445 255 G N -2.039 106.811 108.800 0.084 0.000 2.650 255 G HA2 0.430 4.382 3.960 -0.013 0.000 0.214 255 G HA3 0.430 4.382 3.960 -0.013 0.000 0.214 255 G C 0.706 175.656 174.900 0.083 0.000 1.136 255 G CA 0.945 46.091 45.100 0.077 0.000 0.789 255 G HN 1.515 nan 8.290 nan 0.000 0.536 256 G N -0.756 108.090 108.800 0.077 0.000 2.352 256 G HA2 0.277 4.229 3.960 -0.013 0.000 0.283 256 G HA3 0.277 4.229 3.960 -0.013 0.000 0.283 256 G C -2.277 172.656 174.900 0.055 0.000 1.308 256 G CA -0.733 44.409 45.100 0.071 0.000 0.892 256 G HN 0.015 nan 8.290 nan 0.000 0.504 257 D N 0.217 120.636 120.400 0.033 0.000 2.163 257 D HA 0.720 5.353 4.640 -0.013 0.000 0.248 257 D C -0.061 176.195 176.300 -0.072 0.000 1.035 257 D CA -0.030 53.955 54.000 -0.025 0.000 0.872 257 D CB 1.823 42.616 40.800 -0.012 0.000 1.183 257 D HN 0.391 nan 8.370 nan 0.000 0.445 258 L N 1.602 122.749 121.223 -0.128 0.000 2.386 258 L HA 0.462 4.794 4.340 -0.013 0.000 0.271 258 L C -0.900 175.886 176.870 -0.141 0.000 0.993 258 L CA -0.937 53.822 54.840 -0.134 0.000 0.819 258 L CB 1.722 43.676 42.059 -0.175 0.000 1.294 258 L HN 0.141 nan 8.230 nan 0.000 0.414 259 M N 4.676 124.210 119.600 -0.110 0.000 2.072 259 M HA 0.531 5.003 4.480 -0.013 0.000 0.331 259 M C -0.761 175.490 176.300 -0.082 0.000 1.004 259 M CA 0.202 55.446 55.300 -0.093 0.000 0.952 259 M CB 1.328 33.885 32.600 -0.072 0.000 1.511 259 M HN 0.254 nan 8.290 nan 0.000 0.422 260 I N 2.200 122.724 120.570 -0.076 0.000 2.545 260 I HA 0.862 5.024 4.170 -0.013 0.000 0.292 260 I C -0.545 175.563 176.117 -0.016 0.000 1.040 260 I CA -0.907 60.357 61.300 -0.060 0.000 1.068 260 I CB 2.088 40.033 38.000 -0.092 0.000 1.251 260 I HN 0.713 nan 8.210 nan 0.000 0.424 261 A N 5.226 128.054 122.820 0.013 0.000 2.374 261 A HA 0.498 4.810 4.320 -0.013 0.000 0.305 261 A C -1.723 175.948 177.584 0.145 0.000 1.053 261 A CA -0.373 51.701 52.037 0.060 0.000 0.726 261 A CB 1.083 20.101 19.000 0.030 0.000 1.229 261 A HN 0.725 nan 8.150 nan 0.000 0.431 262 W N 4.760 126.032 121.300 -0.045 0.000 2.367 262 W HA 0.456 5.109 4.660 -0.011 0.000 0.329 262 W C 0.625 177.125 176.519 -0.033 0.000 1.066 262 W CA -0.490 56.830 57.345 -0.041 0.000 1.435 262 W CB 0.418 29.853 29.460 -0.041 0.000 1.296 262 W HN 0.834 nan 8.180 nan 0.000 0.401 263 T N 1.598 116.237 114.554 0.142 0.000 2.813 263 T HA 0.066 4.408 4.350 -0.013 0.000 0.297 263 T C 1.033 175.634 174.700 -0.165 0.000 1.036 263 T CA -0.102 61.988 62.100 -0.017 0.000 1.044 263 T CB 1.305 70.182 68.868 0.015 0.000 0.993 263 T HN 0.525 nan 8.240 nan 0.000 0.535 264 E N 0.972 121.079 120.200 -0.156 0.000 2.204 264 E HA -0.111 4.232 4.350 -0.013 0.000 0.194 264 E C 1.935 178.453 176.600 -0.135 0.000 0.989 264 E CA 1.045 57.329 56.400 -0.194 0.000 0.824 264 E CB -0.075 29.543 29.700 -0.136 0.000 0.756 264 E HN 0.782 nan 8.360 nan 0.000 0.477 265 E N -0.361 119.796 120.200 -0.071 0.000 2.204 265 E HA -0.096 4.246 4.350 -0.013 0.000 0.195 265 E C 1.489 178.090 176.600 0.002 0.000 0.990 265 E CA 1.251 57.633 56.400 -0.028 0.000 0.821 265 E CB -0.033 29.663 29.700 -0.008 0.000 0.750 265 E HN 0.405 nan 8.360 nan 0.000 0.477 266 G N -0.857 107.960 108.800 0.028 0.000 2.705 266 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.193 266 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.193 266 G C 0.040 175.123 174.900 0.306 0.000 1.015 266 G CA -0.391 44.804 45.100 0.159 0.000 0.743 266 G HN 0.117 nan 8.290 nan 0.000 0.476 267 N N 0.712 119.522 118.700 0.183 0.000 2.530 267 N HA 0.454 5.186 4.740 -0.013 0.000 0.277 267 N C -0.239 175.388 175.510 0.194 0.000 1.168 267 N CA 0.132 53.270 53.050 0.147 0.000 0.979 267 N CB 2.262 40.789 38.487 0.068 0.000 1.141 267 N HN 0.094 nan 8.380 nan 0.000 0.459 268 V N 3.124 123.103 119.914 0.107 0.000 2.394 268 V HA 0.336 4.448 4.120 -0.013 0.000 0.282 268 V C 0.356 176.456 176.094 0.009 0.000 1.031 268 V CA -0.609 61.728 62.300 0.062 0.000 0.881 268 V CB 1.037 32.818 31.823 -0.071 0.000 0.982 268 V HN 0.386 nan 8.190 nan 0.000 0.451 269 L N 5.715 126.945 121.223 0.011 0.000 2.296 269 L HA 0.636 4.968 4.340 -0.013 0.000 0.286 269 L C -0.250 176.594 176.870 -0.043 0.000 1.023 269 L CA -0.203 54.624 54.840 -0.021 0.000 0.812 269 L CB 1.575 43.624 42.059 -0.017 0.000 1.223 269 L HN 0.600 nan 8.230 nan 0.000 0.421 270 M N 4.934 124.497 119.600 -0.062 0.000 2.190 270 M HA 0.375 4.847 4.480 -0.013 0.000 0.312 270 M C -1.189 175.065 176.300 -0.077 0.000 0.990 270 M CA -0.524 54.729 55.300 -0.078 0.000 0.927 270 M CB 1.648 34.194 32.600 -0.091 0.000 1.571 270 M HN 0.488 nan 8.290 nan 0.000 0.427 271 K N 3.610 123.963 120.400 -0.078 0.000 2.292 271 K HA 0.839 5.152 4.320 -0.013 0.000 0.257 271 K C -0.954 175.602 176.600 -0.074 0.000 0.940 271 K CA -0.447 55.795 56.287 -0.074 0.000 0.811 271 K CB 1.930 34.389 32.500 -0.068 0.000 1.120 271 K HN 0.914 nan 8.250 nan 0.000 0.428 272 G N 3.175 111.935 108.800 -0.067 0.000 2.608 272 G HA2 0.427 4.380 3.960 -0.013 0.000 0.291 272 G HA3 0.427 4.380 3.960 -0.013 0.000 0.291 272 G C -3.155 171.712 174.900 -0.056 0.000 1.425 272 G CA -0.957 44.106 45.100 -0.061 0.000 0.787 272 G HN 0.400 nan 8.290 nan 0.000 0.484 273 P HA 0.557 nan 4.420 nan 0.000 0.276 273 P C -0.739 176.508 177.300 -0.088 0.000 1.261 273 P CA -0.213 62.848 63.100 -0.066 0.000 0.800 273 P CB 1.815 33.478 31.700 -0.063 0.000 1.066 274 A N 0.727 123.485 122.820 -0.104 0.000 2.465 274 A HA 0.547 4.860 4.320 -0.013 0.000 0.292 274 A C -1.063 176.435 177.584 -0.144 0.000 1.041 274 A CA -0.464 51.497 52.037 -0.128 0.000 0.718 274 A CB 1.069 20.025 19.000 -0.073 0.000 1.266 274 A HN 0.502 nan 8.150 nan 0.000 0.403 275 E N 1.044 121.109 120.200 -0.225 0.000 2.272 275 E HA 0.503 4.845 4.350 -0.013 0.000 0.269 275 E C -0.975 175.605 176.600 -0.034 0.000 0.877 275 E CA -0.872 55.442 56.400 -0.144 0.000 0.755 275 E CB 2.623 32.198 29.700 -0.208 0.000 1.192 275 E HN 0.427 nan 8.360 nan 0.000 0.422 276 V N 4.506 124.435 119.914 0.025 0.000 2.555 276 V HA 0.074 4.186 4.120 -0.013 0.000 0.286 276 V C 0.890 177.054 176.094 0.117 0.000 1.044 276 V CA 0.539 62.885 62.300 0.077 0.000 1.026 276 V CB 0.710 32.573 31.823 0.067 0.000 0.981 276 V HN 0.734 nan 8.190 nan 0.000 0.480 277 I N 3.554 124.219 120.570 0.158 0.000 2.685 277 I HA 0.125 4.288 4.170 -0.013 0.000 0.251 277 I C 0.859 177.047 176.117 0.119 0.000 1.102 277 I CA 0.914 62.307 61.300 0.154 0.000 1.442 277 I CB 0.578 38.686 38.000 0.181 0.000 1.194 277 I HN 0.815 nan 8.210 nan 0.000 0.448 278 C N 0.201 119.578 119.300 0.129 0.000 3.321 278 C HA 0.718 5.170 4.460 -0.013 0.000 0.329 278 C C -1.027 173.966 174.990 0.004 0.000 1.394 278 C CA -0.983 58.083 59.018 0.080 0.000 1.291 278 C CB 1.859 29.668 27.740 0.115 0.000 1.606 278 C HN 0.466 nan 8.230 nan 0.000 0.463 279 R N 1.905 122.335 120.500 -0.117 0.000 2.771 279 R HA 0.909 5.241 4.340 -0.013 0.000 0.274 279 R C -0.294 175.732 176.300 -0.457 0.000 0.987 279 R CA 0.163 56.075 56.100 -0.313 0.000 0.908 279 R CB 1.742 31.980 30.300 -0.105 0.000 1.213 279 R HN 2.187 nan 8.270 nan 0.000 0.468 280 G N 0.462 108.792 108.800 -0.784 0.000 2.428 280 G HA2 0.368 4.320 3.960 -0.013 0.000 0.305 280 G HA3 0.368 4.320 3.960 -0.013 0.000 0.305 280 G C -1.885 172.876 174.900 -0.230 0.000 1.260 280 G CA -0.440 44.397 45.100 -0.438 0.000 0.853 280 G HN 0.396 nan 8.290 nan 0.000 0.480 281 V N 0.717 120.691 119.914 0.100 0.000 2.448 281 V HA 0.544 4.656 4.120 -0.013 0.000 0.295 281 V C -1.160 175.156 176.094 0.369 0.000 1.025 281 V CA -0.658 61.781 62.300 0.231 0.000 0.859 281 V CB 1.333 33.221 31.823 0.109 0.000 0.988 281 V HN 0.746 nan 8.190 nan 0.000 0.431 282 Y N 4.110 124.495 120.300 0.142 0.000 2.330 282 Y HA 0.569 5.111 4.550 -0.013 0.000 0.336 282 Y C 0.153 175.941 175.900 -0.187 0.000 1.036 282 Y CA -0.596 57.426 58.100 -0.131 0.000 1.125 282 Y CB 1.270 39.424 38.460 -0.510 0.000 1.194 282 Y HN 0.694 nan 8.280 nan 0.000 0.469 283 E N 6.485 126.324 120.200 -0.602 0.000 2.183 283 E HA 0.361 4.703 4.350 -0.013 0.000 0.271 283 E C -1.689 174.491 176.600 -0.701 0.000 0.919 283 E CA -0.834 55.256 56.400 -0.517 0.000 0.781 283 E CB 2.004 31.537 29.700 -0.279 0.000 1.140 283 E HN 0.665 nan 8.360 nan 0.000 0.402 284 Y N -0.358 119.588 120.300 -0.590 0.000 2.638 284 Y HA 0.604 5.147 4.550 -0.011 0.000 0.335 284 Y C -1.364 174.405 175.900 -0.218 0.000 1.155 284 Y CA -1.317 56.521 58.100 -0.437 0.000 1.046 284 Y CB 1.601 39.814 38.460 -0.411 0.000 1.303 284 Y HN 0.258 nan 8.280 nan 0.000 0.460 285 K N 2.257 122.636 120.400 -0.034 0.000 2.427 285 K HA 0.679 4.991 4.320 -0.013 0.000 0.252 285 K C -2.045 174.520 176.600 -0.058 0.000 0.931 285 K CA -0.769 55.445 56.287 -0.121 0.000 0.793 285 K CB 1.869 34.301 32.500 -0.114 0.000 1.211 285 K HN 0.880 nan 8.250 nan 0.000 0.426 286 I N 3.993 124.419 120.570 -0.239 0.000 2.439 286 I HA 0.232 4.394 4.170 -0.013 0.000 0.283 286 I C -0.199 175.759 176.117 -0.266 0.000 1.023 286 I CA -0.544 60.605 61.300 -0.251 0.000 1.100 286 I CB 1.778 39.578 38.000 -0.332 0.000 1.238 286 I HN 0.601 nan 8.210 nan 0.000 0.445 287 E N 0.000 120.127 120.200 -0.122 0.000 2.725 287 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 287 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 287 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440