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 3fk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGIAMR DATA SEQUENCE SLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 E N 1.659 121.847 120.200 -0.020 0.000 2.390 2 E HA 0.702 5.052 4.350 -0.001 0.000 0.261 2 E C -1.186 175.395 176.600 -0.032 0.000 1.076 2 E CA 0.610 56.996 56.400 -0.023 0.000 0.905 2 E CB 0.911 30.602 29.700 -0.017 0.000 0.984 2 E HN 0.900 nan 8.360 nan 0.000 0.427 3 S N 3.074 118.748 115.700 -0.043 0.000 2.588 3 S HA 0.622 5.092 4.470 -0.001 0.000 0.269 3 S C -1.778 172.769 174.600 -0.090 0.000 1.157 3 S CA -1.096 57.069 58.200 -0.058 0.000 0.824 3 S CB 1.029 64.209 63.200 -0.033 0.000 1.126 3 S HN 0.547 nan 8.310 nan 0.000 0.464 4 L N 1.015 122.156 121.223 -0.137 0.000 2.408 4 L HA 0.811 5.150 4.340 -0.001 0.000 0.268 4 L C -0.916 175.873 176.870 -0.134 0.000 0.986 4 L CA 0.099 54.821 54.840 -0.197 0.000 0.820 4 L CB 2.010 43.810 42.059 -0.431 0.000 1.303 4 L HN 0.935 nan 8.230 nan 0.000 0.411 5 T N 5.951 120.460 114.554 -0.075 0.000 2.770 5 T HA 0.597 4.947 4.350 -0.001 0.000 0.283 5 T C -0.314 174.382 174.700 -0.006 0.000 0.988 5 T CA -0.230 61.873 62.100 0.006 0.000 0.957 5 T CB 0.676 69.578 68.868 0.056 0.000 0.930 5 T HN 0.461 nan 8.240 nan 0.000 0.443 6 L N 3.660 124.902 121.223 0.031 0.000 2.275 6 L HA 0.415 4.755 4.340 -0.001 0.000 0.288 6 L C 0.740 177.658 176.870 0.080 0.000 1.046 6 L CA -0.793 54.077 54.840 0.049 0.000 0.805 6 L CB 1.185 43.299 42.059 0.092 0.000 1.193 6 L HN 0.483 nan 8.230 nan 0.000 0.426 7 Q N 3.423 123.260 119.800 0.061 0.000 2.312 7 Q HA 0.281 4.621 4.340 -0.001 0.000 0.236 7 Q C -2.182 173.862 176.000 0.073 0.000 0.965 7 Q CA -1.831 54.011 55.803 0.065 0.000 0.894 7 Q CB 0.685 29.447 28.738 0.040 0.000 1.225 7 Q HN 0.332 nan 8.270 nan 0.000 0.478 8 P HA -0.058 nan 4.420 nan 0.000 0.265 8 P C -0.957 176.375 177.300 0.055 0.000 1.187 8 P CA 0.823 63.968 63.100 0.076 0.000 0.766 8 P CB 0.344 32.087 31.700 0.072 0.000 0.820 9 I N 2.142 122.742 120.570 0.050 0.000 2.330 9 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 9 I C 1.220 177.347 176.117 0.015 0.000 1.001 9 I CA -0.411 60.907 61.300 0.029 0.000 1.193 9 I CB 1.672 39.689 38.000 0.028 0.000 1.345 9 I HN 0.361 nan 8.210 nan 0.000 0.461 10 A N 6.508 129.336 122.820 0.012 0.000 1.968 10 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 10 A C 1.153 178.734 177.584 -0.006 0.000 1.169 10 A CA 1.137 53.178 52.037 0.007 0.000 0.638 10 A CB 0.123 19.128 19.000 0.009 0.000 0.812 10 A HN 0.754 nan 8.150 nan 0.000 0.446 11 R N -1.509 118.986 120.500 -0.009 0.000 2.664 11 R HA 0.455 4.794 4.340 -0.001 0.000 0.266 11 R C -2.007 174.285 176.300 -0.014 0.000 1.046 11 R CA -0.183 55.907 56.100 -0.017 0.000 0.885 11 R CB 1.729 32.021 30.300 -0.013 0.000 1.254 11 R HN 0.306 nan 8.270 nan 0.000 0.465 12 V N -0.338 119.567 119.914 -0.016 0.000 2.680 12 V HA 0.768 4.888 4.120 -0.001 0.000 0.309 12 V C -0.868 175.219 176.094 -0.013 0.000 1.052 12 V CA -0.508 61.788 62.300 -0.007 0.000 0.908 12 V CB 1.913 33.744 31.823 0.013 0.000 1.001 12 V HN 0.836 nan 8.190 nan 0.000 0.431 13 D N 1.017 121.405 120.400 -0.020 0.000 2.745 13 D HA 0.588 5.227 4.640 -0.001 0.000 0.221 13 D C -0.314 175.960 176.300 -0.043 0.000 1.237 13 D CA 0.750 54.733 54.000 -0.028 0.000 0.781 13 D CB 2.201 42.984 40.800 -0.028 0.000 1.575 13 D HN 1.435 nan 8.370 nan 0.000 0.482 14 G N 0.942 109.710 108.800 -0.053 0.000 2.340 14 G HA2 0.231 4.190 3.960 -0.001 0.000 0.282 14 G HA3 0.231 4.190 3.960 -0.001 0.000 0.282 14 G C -1.453 173.396 174.900 -0.085 0.000 1.312 14 G CA -0.454 44.603 45.100 -0.071 0.000 0.942 14 G HN 0.451 nan 8.290 nan 0.000 0.495 15 T N 0.847 115.340 114.554 -0.100 0.000 2.861 15 T HA 0.653 5.003 4.350 -0.001 0.000 0.287 15 T C -0.550 174.068 174.700 -0.137 0.000 1.003 15 T CA -0.451 61.585 62.100 -0.106 0.000 0.977 15 T CB 1.460 70.271 68.868 -0.095 0.000 0.996 15 T HN 0.552 nan 8.240 nan 0.000 0.448 16 I N 3.494 123.972 120.570 -0.152 0.000 2.436 16 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 16 I C -0.404 175.656 176.117 -0.094 0.000 1.010 16 I CA -0.942 60.236 61.300 -0.202 0.000 1.098 16 I CB 1.802 39.542 38.000 -0.432 0.000 1.266 16 I HN 0.548 nan 8.210 nan 0.000 0.434 17 N N 7.273 125.933 118.700 -0.068 0.000 2.420 17 N HA 0.362 5.101 4.740 -0.001 0.000 0.249 17 N C -0.176 175.321 175.510 -0.022 0.000 1.033 17 N CA -0.402 52.630 53.050 -0.030 0.000 0.944 17 N CB 1.509 39.981 38.487 -0.026 0.000 1.113 17 N HN 0.450 nan 8.380 nan 0.000 0.502 18 L N 3.587 124.805 121.223 -0.008 0.000 2.483 18 L HA 0.195 4.534 4.340 -0.001 0.000 0.276 18 L C -1.463 175.352 176.870 -0.092 0.000 1.213 18 L CA -1.177 53.646 54.840 -0.027 0.000 0.843 18 L CB -0.044 42.016 42.059 0.002 0.000 1.107 18 L HN 0.257 nan 8.230 nan 0.000 0.487 19 P HA 0.114 nan 4.420 nan 0.000 0.276 19 P C -0.217 176.991 177.300 -0.154 0.000 1.261 19 P CA -0.430 62.540 63.100 -0.217 0.000 0.800 19 P CB 0.560 31.996 31.700 -0.441 0.000 1.066 20 G N 0.252 108.994 108.800 -0.097 0.000 2.594 20 G HA2 0.176 4.135 3.960 -0.001 0.000 0.243 20 G HA3 0.176 4.135 3.960 -0.001 0.000 0.243 20 G C 0.059 174.928 174.900 -0.052 0.000 1.229 20 G CA -0.245 44.822 45.100 -0.055 0.000 0.843 20 G HN 0.529 nan 8.290 nan 0.000 0.578 21 S N 0.097 115.788 115.700 -0.014 0.000 2.516 21 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 21 S C 1.575 176.185 174.600 0.016 0.000 1.286 21 S CA -0.355 57.849 58.200 0.008 0.000 1.066 21 S CB 0.912 64.135 63.200 0.039 0.000 0.884 21 S HN 0.668 nan 8.310 nan 0.000 0.491 22 K N 3.658 124.068 120.400 0.016 0.000 2.057 22 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 22 K C 1.896 178.511 176.600 0.025 0.000 1.050 22 K CA 1.639 57.932 56.287 0.011 0.000 0.935 22 K CB -0.655 31.851 32.500 0.010 0.000 0.715 22 K HN 0.672 nan 8.250 nan 0.000 0.439 23 S N 0.768 116.505 115.700 0.062 0.000 2.356 23 S HA -0.107 4.363 4.470 -0.001 0.000 0.223 23 S C 2.049 176.687 174.600 0.064 0.000 1.032 23 S CA 1.421 59.670 58.200 0.082 0.000 1.005 23 S CB -0.185 63.130 63.200 0.193 0.000 0.867 23 S HN 0.129 nan 8.310 nan 0.000 0.449 24 V N 1.431 121.392 119.914 0.077 0.000 2.379 24 V HA -0.114 4.006 4.120 -0.001 0.000 0.245 24 V C 2.417 178.550 176.094 0.065 0.000 1.044 24 V CA 1.648 64.003 62.300 0.092 0.000 1.036 24 V CB -0.922 30.986 31.823 0.141 0.000 0.664 24 V HN 0.398 nan 8.190 nan 0.000 0.453 25 S N 0.855 116.582 115.700 0.046 0.000 2.353 25 S HA -0.223 4.247 4.470 -0.001 0.000 0.222 25 S C 1.905 176.487 174.600 -0.030 0.000 1.035 25 S CA 1.921 60.132 58.200 0.018 0.000 1.025 25 S CB -0.465 62.734 63.200 -0.001 0.000 0.902 25 S HN 0.592 nan 8.310 nan 0.000 0.440 26 N N 0.744 119.419 118.700 -0.042 0.000 2.270 26 N HA 0.062 4.801 4.740 -0.001 0.000 0.181 26 N C 1.744 177.187 175.510 -0.113 0.000 1.016 26 N CA 0.645 53.650 53.050 -0.075 0.000 0.870 26 N CB -0.181 38.270 38.487 -0.061 0.000 0.979 26 N HN 0.342 nan 8.380 nan 0.000 0.431 27 R N 0.400 120.837 120.500 -0.104 0.000 2.075 27 R HA 0.074 4.413 4.340 -0.001 0.000 0.232 27 R C 2.111 178.243 176.300 -0.280 0.000 1.126 27 R CA 1.267 57.265 56.100 -0.169 0.000 0.963 27 R CB -0.288 29.944 30.300 -0.113 0.000 0.858 27 R HN 0.148 nan 8.270 nan 0.000 0.435 28 A N 1.126 123.828 122.820 -0.197 0.000 1.933 28 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 28 A C 2.149 179.568 177.584 -0.275 0.000 1.175 28 A CA 1.133 53.028 52.037 -0.238 0.000 0.628 28 A CB -0.487 18.518 19.000 0.008 0.000 0.814 28 A HN 0.177 nan 8.150 nan 0.000 0.444 29 L N -1.207 119.903 121.223 -0.188 0.000 2.056 29 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 29 L C 2.560 179.290 176.870 -0.233 0.000 1.078 29 L CA 1.171 55.902 54.840 -0.182 0.000 0.749 29 L CB -0.454 41.507 42.059 -0.163 0.000 0.901 29 L HN 0.479 nan 8.230 nan 0.000 0.433 30 L N -0.163 120.903 121.223 -0.263 0.000 2.017 30 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 30 L C 2.289 178.918 176.870 -0.403 0.000 1.073 30 L CA 1.730 56.407 54.840 -0.271 0.000 0.745 30 L CB -0.448 41.467 42.059 -0.241 0.000 0.894 30 L HN 0.096 nan 8.230 nan 0.000 0.432 31 L N -0.574 120.252 121.223 -0.662 0.000 2.083 31 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 31 L C 2.660 179.046 176.870 -0.807 0.000 1.083 31 L CA 1.140 55.351 54.840 -1.048 0.000 0.752 31 L CB -0.972 40.024 42.059 -1.772 0.000 0.899 31 L HN 0.382 nan 8.230 nan 0.000 0.433 32 A N 0.022 122.477 122.820 -0.609 0.000 1.933 32 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 32 A C 2.514 180.068 177.584 -0.051 0.000 1.175 32 A CA 1.626 53.618 52.037 -0.075 0.000 0.628 32 A CB -0.565 18.474 19.000 0.064 0.000 0.814 32 A HN 0.400 nan 8.150 nan 0.000 0.444 33 A N -0.442 122.306 122.820 -0.120 0.000 1.929 33 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 33 A C 2.086 179.629 177.584 -0.067 0.000 1.176 33 A CA 1.313 53.311 52.037 -0.066 0.000 0.628 33 A CB -0.453 18.502 19.000 -0.075 0.000 0.816 33 A HN 0.457 nan 8.150 nan 0.000 0.444 34 L N -0.695 120.467 121.223 -0.101 0.000 2.240 34 L HA 0.089 4.429 4.340 -0.001 0.000 0.211 34 L C 1.758 178.651 176.870 0.038 0.000 1.106 34 L CA 0.184 55.005 54.840 -0.033 0.000 0.793 34 L CB -0.551 41.509 42.059 0.002 0.000 0.927 34 L HN 0.395 nan 8.230 nan 0.000 0.446 35 A N -0.765 122.100 122.820 0.076 0.000 2.366 35 A HA 0.193 4.512 4.320 -0.001 0.000 0.250 35 A C -0.684 176.950 177.584 0.083 0.000 1.099 35 A CA -0.120 52.046 52.037 0.216 0.000 0.794 35 A CB -0.107 19.099 19.000 0.343 0.000 1.056 35 A HN 0.264 nan 8.150 nan 0.000 0.499 36 H N -0.790 118.364 119.070 0.141 0.000 2.489 36 H HA 0.567 5.123 4.556 -0.001 0.000 0.322 36 H C 0.747 176.130 175.328 0.093 0.000 1.091 36 H CA 0.907 57.014 56.048 0.097 0.000 1.291 36 H CB 1.117 30.926 29.762 0.079 0.000 1.436 36 H HN 1.358 nan 8.280 nan 0.000 0.480 37 G N 1.699 110.596 108.800 0.161 0.000 2.541 37 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 37 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 37 G C -1.132 173.827 174.900 0.098 0.000 1.286 37 G CA -1.023 44.148 45.100 0.119 0.000 0.894 37 G HN 0.685 nan 8.290 nan 0.000 0.575 38 K N 0.190 120.638 120.400 0.081 0.000 2.211 38 K HA 0.655 4.975 4.320 -0.001 0.000 0.275 38 K C -0.232 176.416 176.600 0.079 0.000 1.024 38 K CA -0.362 55.971 56.287 0.078 0.000 0.887 38 K CB 0.841 33.379 32.500 0.064 0.000 1.084 38 K HN 0.537 nan 8.250 nan 0.000 0.463 39 T N 2.799 117.412 114.554 0.099 0.000 2.824 39 T HA 0.311 4.661 4.350 -0.001 0.000 0.280 39 T C -0.872 173.886 174.700 0.098 0.000 0.995 39 T CA -0.613 61.548 62.100 0.102 0.000 1.009 39 T CB 1.450 70.424 68.868 0.177 0.000 0.955 39 T HN 0.281 nan 8.240 nan 0.000 0.452 40 V N 5.028 124.995 119.914 0.089 0.000 2.350 40 V HA 0.390 4.510 4.120 -0.001 0.000 0.285 40 V C -0.265 175.895 176.094 0.109 0.000 1.014 40 V CA -0.744 61.607 62.300 0.085 0.000 0.831 40 V CB 0.955 32.816 31.823 0.062 0.000 1.000 40 V HN 0.709 nan 8.190 nan 0.000 0.433 41 L N 5.366 126.657 121.223 0.113 0.000 2.289 41 L HA 0.677 5.016 4.340 -0.001 0.000 0.285 41 L C 0.560 177.477 176.870 0.079 0.000 1.049 41 L CA -0.167 54.757 54.840 0.141 0.000 0.804 41 L CB 1.794 43.937 42.059 0.140 0.000 1.195 41 L HN 0.740 nan 8.230 nan 0.000 0.428 42 T N -1.256 113.331 114.554 0.054 0.000 2.932 42 T HA 0.293 4.643 4.350 -0.001 0.000 0.289 42 T C 0.418 175.119 174.700 0.001 0.000 1.039 42 T CA -0.733 61.377 62.100 0.017 0.000 1.024 42 T CB 1.733 70.599 68.868 -0.003 0.000 1.090 42 T HN 0.789 nan 8.240 nan 0.000 0.496 43 N N -0.397 118.301 118.700 -0.005 0.000 2.741 43 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 43 N C -0.383 175.124 175.510 -0.005 0.000 1.115 43 N CA 0.018 53.060 53.050 -0.013 0.000 0.724 43 N CB -0.850 37.619 38.487 -0.029 0.000 1.090 43 N HN 0.717 nan 8.380 nan 0.000 0.558 44 L N 1.610 122.837 121.223 0.007 0.000 2.456 44 L HA 0.254 4.594 4.340 -0.001 0.000 0.272 44 L C 0.271 177.134 176.870 -0.012 0.000 1.189 44 L CA 0.052 54.896 54.840 0.007 0.000 0.846 44 L CB 0.531 42.592 42.059 0.004 0.000 1.111 44 L HN 0.214 nan 8.230 nan 0.000 0.475 45 L N 4.330 125.542 121.223 -0.019 0.000 2.367 45 L HA 0.280 4.620 4.340 -0.001 0.000 0.275 45 L C -0.640 176.214 176.870 -0.027 0.000 1.129 45 L CA 0.252 55.072 54.840 -0.032 0.000 0.839 45 L CB 0.594 42.629 42.059 -0.039 0.000 1.133 45 L HN 0.744 nan 8.230 nan 0.000 0.453 46 D N 3.420 123.810 120.400 -0.017 0.000 2.427 46 D HA 0.560 5.199 4.640 -0.001 0.000 0.226 46 D C -0.921 175.378 176.300 -0.001 0.000 1.076 46 D CA 0.128 54.122 54.000 -0.010 0.000 0.849 46 D CB 0.780 41.584 40.800 0.007 0.000 1.052 46 D HN 0.715 nan 8.370 nan 0.000 0.515 47 S N 2.215 117.902 115.700 -0.021 0.000 2.643 47 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 47 S C 0.348 174.909 174.600 -0.066 0.000 1.166 47 S CA -0.798 57.391 58.200 -0.018 0.000 0.815 47 S CB 1.191 64.384 63.200 -0.011 0.000 1.139 47 S HN 0.118 nan 8.310 nan 0.000 0.472 48 D N 1.178 121.533 120.400 -0.075 0.000 2.104 48 D HA -0.093 4.546 4.640 -0.001 0.000 0.194 48 D C 1.099 177.299 176.300 -0.167 0.000 0.994 48 D CA 1.714 55.621 54.000 -0.155 0.000 0.830 48 D CB -0.447 40.317 40.800 -0.060 0.000 0.959 48 D HN 0.610 nan 8.370 nan 0.000 0.452 49 D N 0.055 120.425 120.400 -0.049 0.000 2.123 49 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 49 D C 2.268 178.559 176.300 -0.014 0.000 0.992 49 D CA 0.415 54.423 54.000 0.013 0.000 0.833 49 D CB -0.193 40.588 40.800 -0.030 0.000 0.954 49 D HN 0.091 nan 8.370 nan 0.000 0.455 50 V N 0.641 120.523 119.914 -0.054 0.000 2.379 50 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 50 V C 2.522 178.569 176.094 -0.078 0.000 1.044 50 V CA 1.255 63.519 62.300 -0.061 0.000 1.036 50 V CB -0.392 31.395 31.823 -0.061 0.000 0.664 50 V HN 0.118 nan 8.190 nan 0.000 0.453 51 R N -0.795 119.634 120.500 -0.118 0.000 2.105 51 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 51 R C 2.375 178.606 176.300 -0.114 0.000 1.135 51 R CA 1.666 57.684 56.100 -0.136 0.000 0.967 51 R CB -0.272 29.912 30.300 -0.193 0.000 0.861 51 R HN 0.576 nan 8.270 nan 0.000 0.442 52 H N -0.174 118.906 119.070 0.016 0.000 2.389 52 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 52 H C 1.923 177.255 175.328 0.007 0.000 1.081 52 H CA 1.744 57.811 56.048 0.031 0.000 1.345 52 H CB -0.210 29.559 29.762 0.013 0.000 1.393 52 H HN 0.222 nan 8.280 nan 0.000 0.520 53 M N 0.696 120.344 119.600 0.079 0.000 2.132 53 M HA -0.072 4.408 4.480 -0.001 0.000 0.263 53 M C 2.089 178.380 176.300 -0.015 0.000 1.065 53 M CA 1.291 56.596 55.300 0.008 0.000 1.122 53 M CB -0.685 31.889 32.600 -0.043 0.000 1.365 53 M HN 0.117 nan 8.290 nan 0.000 0.411 54 L N -0.184 121.008 121.223 -0.052 0.000 2.046 54 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 54 L C 2.061 179.005 176.870 0.122 0.000 1.077 54 L CA 1.810 56.597 54.840 -0.087 0.000 0.747 54 L CB -0.962 41.008 42.059 -0.149 0.000 0.896 54 L HN 0.466 nan 8.230 nan 0.000 0.432 55 N N -0.384 118.388 118.700 0.121 0.000 2.223 55 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 55 N C 1.899 177.489 175.510 0.133 0.000 1.016 55 N CA 0.919 54.059 53.050 0.148 0.000 0.863 55 N CB -0.123 38.458 38.487 0.155 0.000 0.983 55 N HN 0.332 nan 8.380 nan 0.000 0.429 56 A N 1.293 124.179 122.820 0.110 0.000 1.898 56 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 56 A C 2.133 179.761 177.584 0.073 0.000 1.181 56 A CA 0.890 52.974 52.037 0.079 0.000 0.620 56 A CB -0.626 18.402 19.000 0.047 0.000 0.819 56 A HN 0.149 nan 8.150 nan 0.000 0.442 57 L N -0.747 120.526 121.223 0.083 0.000 2.046 57 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 57 L C 2.783 179.747 176.870 0.157 0.000 1.077 57 L CA 1.732 56.635 54.840 0.104 0.000 0.747 57 L CB -1.072 41.047 42.059 0.101 0.000 0.896 57 L HN 0.333 nan 8.230 nan 0.000 0.432 58 T N 0.119 114.804 114.554 0.219 0.000 2.684 58 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 58 T C 2.024 176.763 174.700 0.065 0.000 1.036 58 T CA 1.500 63.674 62.100 0.124 0.000 1.148 58 T CB -0.267 68.664 68.868 0.105 0.000 0.863 58 T HN 0.460 nan 8.240 nan 0.000 0.436 59 A N 1.004 123.867 122.820 0.072 0.000 1.978 59 A HA 0.017 4.337 4.320 -0.001 0.000 0.220 59 A C 2.147 179.756 177.584 0.042 0.000 1.170 59 A CA 1.194 53.262 52.037 0.052 0.000 0.636 59 A CB -0.775 18.261 19.000 0.060 0.000 0.810 59 A HN 0.518 nan 8.150 nan 0.000 0.448 60 L N -1.479 119.771 121.223 0.044 0.000 2.610 60 L HA 0.159 4.498 4.340 -0.001 0.000 0.232 60 L C 1.649 178.538 176.870 0.032 0.000 1.149 60 L CA 0.574 55.433 54.840 0.032 0.000 0.872 60 L CB -0.148 41.921 42.059 0.016 0.000 0.992 60 L HN 0.606 nan 8.230 nan 0.000 0.447 61 G N -0.297 108.523 108.800 0.034 0.000 2.144 61 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 61 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 61 G C 0.130 175.045 174.900 0.026 0.000 0.988 61 G CA -0.125 44.989 45.100 0.024 0.000 0.659 61 G HN 0.065 nan 8.290 nan 0.000 0.522 62 V N 1.492 121.436 119.914 0.050 0.000 2.530 62 V HA 0.572 4.692 4.120 -0.001 0.000 0.282 62 V C 0.804 176.939 176.094 0.068 0.000 1.048 62 V CA 0.101 62.446 62.300 0.074 0.000 0.997 62 V CB 1.631 33.522 31.823 0.114 0.000 0.987 62 V HN 0.361 nan 8.190 nan 0.000 0.477 63 S N 4.568 120.292 115.700 0.041 0.000 2.508 63 S HA 0.811 5.280 4.470 -0.001 0.000 0.284 63 S C -0.830 173.802 174.600 0.055 0.000 1.192 63 S CA -0.455 57.719 58.200 -0.042 0.000 1.070 63 S CB 0.945 64.124 63.200 -0.035 0.000 1.004 63 S HN 0.748 nan 8.310 nan 0.000 0.493 64 Y N -1.270 119.036 120.300 0.011 0.000 2.677 64 Y HA 0.740 5.290 4.550 -0.001 0.000 0.334 64 Y C -0.723 175.186 175.900 0.014 0.000 1.196 64 Y CA -1.305 56.803 58.100 0.014 0.000 1.059 64 Y CB 0.551 39.019 38.460 0.014 0.000 1.315 64 Y HN 0.602 nan 8.280 nan 0.000 0.455 65 T N 0.273 114.980 114.554 0.254 0.000 2.906 65 T HA 0.830 5.179 4.350 -0.001 0.000 0.295 65 T C -1.366 173.470 174.700 0.227 0.000 1.061 65 T CA -0.807 61.389 62.100 0.161 0.000 1.000 65 T CB 1.867 70.778 68.868 0.072 0.000 1.103 65 T HN 0.851 nan 8.240 nan 0.000 0.486 66 L N 2.144 123.471 121.223 0.172 0.000 2.354 66 L HA 0.639 4.978 4.340 -0.001 0.000 0.269 66 L C 0.820 177.736 176.870 0.077 0.000 1.005 66 L CA -1.088 53.830 54.840 0.129 0.000 0.819 66 L CB 2.491 44.634 42.059 0.140 0.000 1.311 66 L HN 1.046 nan 8.230 nan 0.000 0.423 67 S N 0.951 116.686 115.700 0.057 0.000 2.617 67 S HA 0.311 4.781 4.470 -0.001 0.000 0.259 67 S C 1.202 175.824 174.600 0.037 0.000 1.301 67 S CA -0.005 58.220 58.200 0.041 0.000 0.984 67 S CB 1.254 64.474 63.200 0.033 0.000 0.954 67 S HN 0.722 nan 8.310 nan 0.000 0.572 68 A N 1.031 123.868 122.820 0.029 0.000 1.940 68 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 68 A C 1.654 179.254 177.584 0.026 0.000 1.176 68 A CA 1.866 53.919 52.037 0.026 0.000 0.631 68 A CB -1.190 17.823 19.000 0.020 0.000 0.814 68 A HN 0.972 nan 8.150 nan 0.000 0.446 69 D N -2.176 118.238 120.400 0.024 0.000 2.328 69 D HA 0.044 4.684 4.640 -0.001 0.000 0.221 69 D C 0.681 176.994 176.300 0.023 0.000 1.072 69 D CA 0.019 54.033 54.000 0.023 0.000 0.850 69 D CB -0.505 40.307 40.800 0.020 0.000 0.922 69 D HN 0.459 nan 8.370 nan 0.000 0.516 70 R N -1.194 119.322 120.500 0.027 0.000 3.875 70 R HA -0.168 4.172 4.340 -0.001 0.000 0.321 70 R C 0.677 176.986 176.300 0.014 0.000 1.196 70 R CA 1.315 57.431 56.100 0.026 0.000 0.868 70 R CB -3.024 27.289 30.300 0.023 0.000 1.333 70 R HN 0.518 nan 8.270 nan 0.000 0.522 71 T N -3.198 111.365 114.554 0.015 0.000 3.040 71 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 71 T C 0.628 175.336 174.700 0.014 0.000 1.058 71 T CA -0.175 61.929 62.100 0.008 0.000 0.988 71 T CB 0.389 69.260 68.868 0.004 0.000 0.993 71 T HN 0.300 nan 8.240 nan 0.000 0.519 72 R N 0.020 120.533 120.500 0.023 0.000 2.480 72 R HA 0.648 4.988 4.340 -0.001 0.000 0.306 72 R C -1.854 174.471 176.300 0.042 0.000 0.958 72 R CA -0.703 55.416 56.100 0.031 0.000 0.861 72 R CB 1.498 31.816 30.300 0.030 0.000 1.171 72 R HN 0.300 nan 8.270 nan 0.000 0.445 73 C N 4.141 123.468 119.300 0.045 0.000 2.431 73 C HA 0.449 4.908 4.460 -0.001 0.000 0.321 73 C C -0.883 174.153 174.990 0.075 0.000 1.202 73 C CA -0.476 58.575 59.018 0.054 0.000 1.398 73 C CB 1.422 29.154 27.740 -0.012 0.000 2.047 73 C HN 0.880 nan 8.230 nan 0.000 0.465 74 E N 5.048 125.311 120.200 0.106 0.000 2.092 74 E HA 0.424 4.774 4.350 -0.001 0.000 0.271 74 E C -0.998 175.686 176.600 0.141 0.000 0.919 74 E CA -0.263 56.199 56.400 0.104 0.000 0.760 74 E CB 1.270 31.023 29.700 0.087 0.000 1.106 74 E HN 0.565 nan 8.360 nan 0.000 0.408 75 I N 3.692 124.335 120.570 0.123 0.000 2.336 75 I HA 0.154 4.324 4.170 -0.001 0.000 0.292 75 I C -0.128 176.056 176.117 0.112 0.000 0.991 75 I CA -0.586 60.798 61.300 0.140 0.000 1.227 75 I CB 0.923 38.977 38.000 0.091 0.000 1.366 75 I HN 0.383 nan 8.210 nan 0.000 0.466 76 I N 5.692 126.327 120.570 0.109 0.000 2.322 76 I HA 0.227 4.397 4.170 -0.001 0.000 0.292 76 I C 1.120 177.272 176.117 0.060 0.000 1.060 76 I CA -0.093 61.251 61.300 0.074 0.000 1.309 76 I CB 0.098 38.131 38.000 0.055 0.000 1.415 76 I HN 0.674 nan 8.210 nan 0.000 0.492 77 G N 4.471 113.303 108.800 0.054 0.000 2.414 77 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.236 77 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.236 77 G C 0.800 175.685 174.900 -0.026 0.000 1.293 77 G CA -0.184 44.931 45.100 0.024 0.000 0.869 77 G HN 0.731 nan 8.290 nan 0.000 0.556 78 N N 0.653 119.320 118.700 -0.055 0.000 2.457 78 N HA 0.065 4.804 4.740 -0.001 0.000 0.180 78 N C 1.758 177.164 175.510 -0.174 0.000 1.050 78 N CA 1.372 54.379 53.050 -0.073 0.000 0.906 78 N CB -0.060 38.397 38.487 -0.051 0.000 0.968 78 N HN 1.084 nan 8.380 nan 0.000 0.445 79 G N -1.058 107.525 108.800 -0.362 0.000 2.298 79 G HA2 0.103 4.063 3.960 -0.001 0.000 0.287 79 G HA3 0.103 4.063 3.960 -0.001 0.000 0.287 79 G C 0.335 174.912 174.900 -0.539 0.000 1.075 79 G CA 0.564 45.053 45.100 -1.018 0.000 0.960 79 G HN 0.883 nan 8.290 nan 0.000 0.502 80 G N -1.536 107.138 108.800 -0.210 0.000 2.361 80 G HA2 0.461 4.420 3.960 -0.001 0.000 0.331 80 G HA3 0.461 4.420 3.960 -0.001 0.000 0.331 80 G C -2.918 171.973 174.900 -0.014 0.000 1.324 80 G CA -0.161 44.935 45.100 -0.007 0.000 0.984 80 G HN 0.560 nan 8.290 nan 0.000 0.586 81 P HA 0.248 nan 4.420 nan 0.000 0.264 81 P C 0.307 177.413 177.300 -0.323 0.000 1.179 81 P CA 0.109 63.126 63.100 -0.139 0.000 0.763 81 P CB 0.301 31.945 31.700 -0.093 0.000 0.806 82 L N 4.157 125.171 121.223 -0.349 0.000 2.418 82 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 82 L C 0.816 177.358 176.870 -0.547 0.000 1.143 82 L CA -0.168 54.495 54.840 -0.295 0.000 0.809 82 L CB 0.274 42.241 42.059 -0.154 0.000 1.124 82 L HN 0.476 nan 8.230 nan 0.000 0.456 83 H N 1.084 120.158 119.070 0.007 0.000 2.851 83 H HA 0.815 5.370 4.556 -0.001 0.000 0.372 83 H C -0.984 174.349 175.328 0.009 0.000 1.158 83 H CA -0.733 55.320 56.048 0.009 0.000 1.159 83 H CB 2.258 32.026 29.762 0.010 0.000 1.757 83 H HN 0.710 nan 8.280 nan 0.000 0.546 84 A N 1.874 124.784 122.820 0.151 0.000 2.605 84 A HA 0.549 4.869 4.320 -0.001 0.000 0.294 84 A C -1.013 176.614 177.584 0.072 0.000 1.062 84 A CA -0.736 51.352 52.037 0.085 0.000 0.682 84 A CB 2.070 21.102 19.000 0.054 0.000 1.278 84 A HN 0.680 nan 8.150 nan 0.000 0.410 85 E N -0.635 119.594 120.200 0.049 0.000 2.447 85 E HA 0.652 5.001 4.350 -0.001 0.000 0.258 85 E C 0.542 177.159 176.600 0.027 0.000 0.916 85 E CA -0.710 55.712 56.400 0.035 0.000 0.846 85 E CB 1.455 31.170 29.700 0.025 0.000 1.517 85 E HN 2.066 nan 8.360 nan 0.000 0.418 86 G N 0.104 108.917 108.800 0.021 0.000 2.160 86 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.251 86 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.251 86 G C 0.650 175.562 174.900 0.020 0.000 1.008 86 G CA 0.441 45.552 45.100 0.018 0.000 0.724 86 G HN 1.363 nan 8.290 nan 0.000 0.514 87 A N -2.497 120.335 122.820 0.021 0.000 2.791 87 A HA -0.036 4.284 4.320 -0.001 0.000 0.292 87 A C 0.983 178.582 177.584 0.025 0.000 1.487 87 A CA 1.532 53.581 52.037 0.021 0.000 0.760 87 A CB -1.677 17.334 19.000 0.019 0.000 1.031 87 A HN 2.288 nan 8.150 nan 0.000 0.503 88 L N 0.436 121.675 121.223 0.027 0.000 2.601 88 L HA 0.256 4.596 4.340 -0.001 0.000 0.277 88 L C 0.666 177.557 176.870 0.036 0.000 1.219 88 L CA 1.374 56.232 54.840 0.031 0.000 0.915 88 L CB 0.315 42.393 42.059 0.033 0.000 1.160 88 L HN 0.490 nan 8.230 nan 0.000 0.494 89 E N 5.568 125.795 120.200 0.045 0.000 2.200 89 E HA 0.347 4.696 4.350 -0.001 0.000 0.283 89 E C -1.380 175.267 176.600 0.077 0.000 1.015 89 E CA -0.612 55.824 56.400 0.060 0.000 0.819 89 E CB 0.701 30.445 29.700 0.073 0.000 1.081 89 E HN 0.684 nan 8.360 nan 0.000 0.397 90 L N 5.697 126.962 121.223 0.070 0.000 2.280 90 L HA 0.386 4.726 4.340 -0.001 0.000 0.287 90 L C -0.501 176.425 176.870 0.094 0.000 1.023 90 L CA -0.873 54.014 54.840 0.079 0.000 0.819 90 L CB 0.821 42.900 42.059 0.034 0.000 1.212 90 L HN 0.568 nan 8.230 nan 0.000 0.420 91 F N 4.659 124.600 119.950 -0.016 0.000 2.405 91 F HA 0.377 4.904 4.527 -0.001 0.000 0.355 91 F C 0.336 176.053 175.800 -0.138 0.000 1.121 91 F CA -0.313 57.651 58.000 -0.061 0.000 1.112 91 F CB 0.796 39.774 39.000 -0.037 0.000 1.126 91 F HN 0.340 nan 8.300 nan 0.000 0.481 92 L N 6.634 127.464 121.223 -0.654 0.000 2.965 92 L HA 0.325 4.665 4.340 -0.001 0.000 0.254 92 L C 1.351 177.701 176.870 -0.866 0.000 1.220 92 L CA 0.145 54.657 54.840 -0.547 0.000 1.023 92 L CB -0.548 41.343 42.059 -0.281 0.000 1.355 92 L HN 1.011 nan 8.230 nan 0.000 0.545 93 G N 1.834 109.825 108.800 -1.348 0.000 2.660 93 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.321 93 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.321 93 G C 0.505 175.138 174.900 -0.445 0.000 1.246 93 G CA 0.806 45.398 45.100 -0.846 0.000 1.000 93 G HN 0.462 nan 8.290 nan 0.000 0.550 94 N N 1.275 119.851 118.700 -0.206 0.000 2.497 94 N HA 0.540 5.280 4.740 -0.001 0.000 0.284 94 N C 0.279 175.733 175.510 -0.093 0.000 1.459 94 N CA 0.859 53.832 53.050 -0.128 0.000 0.899 94 N CB 0.121 38.573 38.487 -0.059 0.000 1.316 94 N HN 1.021 nan 8.380 nan 0.000 0.500 95 A N -0.195 122.560 122.820 -0.107 0.000 2.539 95 A HA 0.525 4.844 4.320 -0.001 0.000 0.306 95 A C 1.523 179.062 177.584 -0.075 0.000 1.392 95 A CA -0.060 51.940 52.037 -0.063 0.000 1.060 95 A CB -0.408 18.583 19.000 -0.015 0.000 1.134 95 A HN 0.364 nan 8.150 nan 0.000 0.542 96 G N 2.143 110.901 108.800 -0.070 0.000 2.480 96 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 96 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 96 G C 1.346 176.204 174.900 -0.071 0.000 1.200 96 G CA 1.095 46.153 45.100 -0.070 0.000 0.782 96 G HN 0.599 nan 8.290 nan 0.000 0.554 97 I N 1.860 122.380 120.570 -0.083 0.000 2.208 97 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 97 I C 3.270 179.347 176.117 -0.066 0.000 1.097 97 I CA 1.334 62.586 61.300 -0.080 0.000 1.363 97 I CB -1.111 36.841 38.000 -0.081 0.000 1.051 97 I HN 0.276 nan 8.210 nan 0.000 0.413 98 A N 0.217 123.001 122.820 -0.061 0.000 1.883 98 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 98 A C 2.320 179.869 177.584 -0.059 0.000 1.186 98 A CA 2.203 54.206 52.037 -0.058 0.000 0.624 98 A CB -0.650 18.326 19.000 -0.041 0.000 0.822 98 A HN 0.397 nan 8.150 nan 0.000 0.444 99 M N -0.686 118.877 119.600 -0.062 0.000 2.067 99 M HA -0.108 4.372 4.480 -0.001 0.000 0.260 99 M C 1.963 178.247 176.300 -0.026 0.000 1.069 99 M CA 1.860 57.128 55.300 -0.055 0.000 1.117 99 M CB -0.430 32.136 32.600 -0.057 0.000 1.334 99 M HN 0.262 nan 8.290 nan 0.000 0.407 100 R N 0.231 120.729 120.500 -0.003 0.000 2.066 100 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 100 R C 2.543 178.838 176.300 -0.007 0.000 1.131 100 R CA 1.831 57.955 56.100 0.040 0.000 0.955 100 R CB -1.334 29.022 30.300 0.094 0.000 0.851 100 R HN 0.721 nan 8.270 nan 0.000 0.432 101 S N 0.390 116.067 115.700 -0.040 0.000 2.368 101 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 101 S C 2.000 176.552 174.600 -0.081 0.000 1.030 101 S CA 1.140 59.299 58.200 -0.069 0.000 0.999 101 S CB -0.521 62.626 63.200 -0.088 0.000 0.844 101 S HN 0.233 nan 8.310 nan 0.000 0.459 102 L N 1.262 122.441 121.223 -0.073 0.000 2.156 102 L HA 0.066 4.405 4.340 -0.001 0.000 0.208 102 L C 3.170 179.997 176.870 -0.072 0.000 1.095 102 L CA 0.892 55.688 54.840 -0.074 0.000 0.770 102 L CB -0.782 41.239 42.059 -0.062 0.000 0.914 102 L HN 0.478 nan 8.230 nan 0.000 0.439 103 A N 0.138 122.919 122.820 -0.064 0.000 1.933 103 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 103 A C 2.486 180.016 177.584 -0.091 0.000 1.175 103 A CA 1.871 53.868 52.037 -0.068 0.000 0.628 103 A CB -0.534 18.433 19.000 -0.055 0.000 0.814 103 A HN 0.408 nan 8.150 nan 0.000 0.444 104 A N -0.401 122.353 122.820 -0.109 0.000 1.855 104 A HA 0.331 4.650 4.320 -0.001 0.000 0.213 104 A C 2.519 179.992 177.584 -0.184 0.000 1.195 104 A CA 1.653 53.583 52.037 -0.178 0.000 0.610 104 A CB -1.094 17.787 19.000 -0.197 0.000 0.837 104 A HN 1.021 nan 8.150 nan 0.000 0.444 105 A N 0.018 122.754 122.820 -0.140 0.000 1.908 105 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 105 A C 1.925 179.448 177.584 -0.102 0.000 1.181 105 A CA 1.528 53.494 52.037 -0.119 0.000 0.627 105 A CB -0.702 18.233 19.000 -0.107 0.000 0.818 105 A HN 0.471 nan 8.150 nan 0.000 0.445 106 L N -0.710 120.459 121.223 -0.090 0.000 2.650 106 L HA -0.076 4.263 4.340 -0.001 0.000 0.235 106 L C 1.470 178.322 176.870 -0.030 0.000 1.149 106 L CA -0.153 54.644 54.840 -0.071 0.000 0.887 106 L CB -0.440 41.585 42.059 -0.057 0.000 1.021 106 L HN 0.443 nan 8.230 nan 0.000 0.441 107 C N -0.210 119.073 119.300 -0.030 0.000 2.618 107 C HA 0.172 4.632 4.460 -0.001 0.000 0.264 107 C C 1.341 176.396 174.990 0.108 0.000 1.334 107 C CA -0.635 58.404 59.018 0.033 0.000 1.731 107 C CB -0.829 26.925 27.740 0.023 0.000 1.852 107 C HN 0.254 nan 8.230 nan 0.000 0.566 108 L N 1.365 122.633 121.223 0.075 0.000 2.360 108 L HA 0.479 4.819 4.340 -0.001 0.000 0.276 108 L C 1.223 178.208 176.870 0.191 0.000 1.121 108 L CA 1.063 55.984 54.840 0.134 0.000 0.845 108 L CB -0.029 42.076 42.059 0.077 0.000 1.143 108 L HN 0.563 nan 8.230 nan 0.000 0.452 109 G N 3.253 112.171 108.800 0.197 0.000 2.512 109 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 109 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 109 G C -0.306 174.683 174.900 0.149 0.000 1.199 109 G CA -0.100 45.120 45.100 0.200 0.000 0.941 109 G HN 0.868 nan 8.290 nan 0.000 0.569 110 S N 0.601 116.368 115.700 0.113 0.000 2.503 110 S HA 0.839 5.308 4.470 -0.001 0.000 0.301 110 S C -0.454 174.221 174.600 0.126 0.000 1.087 110 S CA -0.471 57.770 58.200 0.069 0.000 1.042 110 S CB 2.412 65.612 63.200 0.001 0.000 1.043 110 S HN 1.039 nan 8.310 nan 0.000 0.489 111 N N 0.376 119.141 118.700 0.107 0.000 3.020 111 N HA 0.513 5.253 4.740 -0.001 0.000 0.248 111 N C -2.342 173.203 175.510 0.058 0.000 1.480 111 N CA -0.426 52.693 53.050 0.115 0.000 0.874 111 N CB 2.092 40.653 38.487 0.123 0.000 1.433 111 N HN 0.803 nan 8.380 nan 0.000 0.530 112 D N 1.115 121.543 120.400 0.047 0.000 2.411 112 D HA 0.465 5.105 4.640 -0.001 0.000 0.239 112 D C -1.303 175.013 176.300 0.026 0.000 1.307 112 D CA -0.019 53.998 54.000 0.028 0.000 0.930 112 D CB -0.032 40.782 40.800 0.023 0.000 1.395 112 D HN 0.444 nan 8.370 nan 0.000 0.536 113 I N 1.409 121.990 120.570 0.019 0.000 2.730 113 I HA 0.467 4.637 4.170 -0.001 0.000 0.298 113 I C -0.481 175.639 176.117 0.006 0.000 1.089 113 I CA -1.182 60.127 61.300 0.015 0.000 1.041 113 I CB 2.695 40.702 38.000 0.012 0.000 1.235 113 I HN -0.059 nan 8.210 nan 0.000 0.423 114 V N 6.006 125.927 119.914 0.012 0.000 2.495 114 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 114 V C -0.274 175.825 176.094 0.008 0.000 1.031 114 V CA -0.551 61.755 62.300 0.010 0.000 0.871 114 V CB 1.904 33.740 31.823 0.023 0.000 0.988 114 V HN 0.414 nan 8.190 nan 0.000 0.432 115 L N 4.407 125.625 121.223 -0.008 0.000 2.307 115 L HA 0.773 5.113 4.340 -0.001 0.000 0.284 115 L C 0.073 176.923 176.870 -0.033 0.000 1.023 115 L CA 0.027 54.852 54.840 -0.025 0.000 0.810 115 L CB 1.881 43.915 42.059 -0.041 0.000 1.231 115 L HN 0.736 nan 8.230 nan 0.000 0.423 116 T N 1.130 115.641 114.554 -0.072 0.000 2.681 116 T HA 0.874 5.223 4.350 -0.001 0.000 0.296 116 T C -0.568 173.917 174.700 -0.358 0.000 1.157 116 T CA 0.151 62.186 62.100 -0.109 0.000 1.025 116 T CB 2.140 71.011 68.868 0.006 0.000 1.441 116 T HN 0.852 nan 8.240 nan 0.000 0.504 117 G N -0.018 108.507 108.800 -0.458 0.000 2.500 117 G HA2 0.499 4.459 3.960 -0.001 0.000 0.299 117 G HA3 0.499 4.459 3.960 -0.001 0.000 0.299 117 G C -1.436 173.122 174.900 -0.570 0.000 1.242 117 G CA -0.669 43.842 45.100 -0.982 0.000 0.859 117 G HN 0.768 nan 8.290 nan 0.000 0.481 118 E N 0.688 120.642 120.200 -0.410 0.000 2.409 118 E HA 0.185 4.535 4.350 -0.001 0.000 0.257 118 E C -1.496 175.092 176.600 -0.021 0.000 1.150 118 E CA -1.272 55.112 56.400 -0.027 0.000 0.942 118 E CB 1.157 30.863 29.700 0.010 0.000 0.979 118 E HN 0.057 nan 8.360 nan 0.000 0.447 119 P HA -0.236 nan 4.420 nan 0.000 0.216 119 P C 1.216 178.508 177.300 -0.014 0.000 1.154 119 P CA 1.451 64.556 63.100 0.009 0.000 0.865 119 P CB 0.162 31.873 31.700 0.018 0.000 0.789 120 R N -0.647 119.847 120.500 -0.010 0.000 2.096 120 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 120 R C 2.070 178.358 176.300 -0.019 0.000 1.127 120 R CA 1.522 57.614 56.100 -0.013 0.000 0.968 120 R CB -1.515 28.787 30.300 0.003 0.000 0.861 120 R HN 0.055 nan 8.270 nan 0.000 0.440 121 M N 0.807 120.382 119.600 -0.041 0.000 2.213 121 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 121 M C 1.060 177.365 176.300 0.008 0.000 1.062 121 M CA 1.785 57.060 55.300 -0.041 0.000 1.105 121 M CB -0.059 32.468 32.600 -0.122 0.000 1.385 121 M HN 0.062 nan 8.290 nan 0.000 0.417 122 K N -0.191 120.206 120.400 -0.006 0.000 2.555 122 K HA -0.053 4.267 4.320 -0.001 0.000 0.193 122 K C 0.853 177.439 176.600 -0.025 0.000 1.032 122 K CA 0.801 57.100 56.287 0.020 0.000 1.004 122 K CB -0.051 32.445 32.500 -0.007 0.000 0.804 122 K HN 0.560 nan 8.250 nan 0.000 0.496 123 E N 0.256 120.435 120.200 -0.035 0.000 2.526 123 E HA 0.072 4.422 4.350 -0.001 0.000 0.208 123 E C -0.267 176.395 176.600 0.103 0.000 0.997 123 E CA -0.130 56.184 56.400 -0.144 0.000 0.961 123 E CB 0.684 30.312 29.700 -0.121 0.000 1.030 123 E HN 0.093 nan 8.360 nan 0.000 0.483 124 R N 2.864 123.501 120.500 0.228 0.000 2.229 124 R HA 0.225 4.565 4.340 -0.001 0.000 0.328 124 R C -2.423 174.062 176.300 0.309 0.000 1.009 124 R CA -1.996 54.241 56.100 0.229 0.000 0.864 124 R CB 0.688 31.050 30.300 0.102 0.000 1.085 124 R HN -0.035 nan 8.270 nan 0.000 0.453 125 P HA -0.039 nan 4.420 nan 0.000 0.266 125 P C -0.152 177.124 177.300 -0.040 0.000 1.195 125 P CA 0.413 63.405 63.100 -0.180 0.000 0.768 125 P CB 1.018 32.630 31.700 -0.145 0.000 0.838 126 I N 1.092 121.489 120.570 -0.288 0.000 4.620 126 I HA 0.185 4.355 4.170 -0.001 0.000 0.347 126 I C 1.820 177.658 176.117 -0.465 0.000 1.302 126 I CA 0.090 61.218 61.300 -0.288 0.000 1.277 126 I CB 0.188 38.155 38.000 -0.054 0.000 1.566 126 I HN 0.401 nan 8.210 nan 0.000 0.547 127 G N 0.253 108.781 108.800 -0.454 0.000 2.440 127 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 127 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 127 G C 1.216 175.973 174.900 -0.239 0.000 1.154 127 G CA 1.412 46.354 45.100 -0.263 0.000 0.767 127 G HN 0.547 nan 8.290 nan 0.000 0.552 128 H N -0.849 117.911 119.070 -0.516 0.000 2.421 128 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 128 H C 2.409 177.459 175.328 -0.464 0.000 1.087 128 H CA 0.781 56.571 56.048 -0.429 0.000 1.330 128 H CB 0.106 29.675 29.762 -0.320 0.000 1.388 128 H HN 0.323 nan 8.280 nan 0.000 0.526 129 L N 0.466 121.280 121.223 -0.682 0.000 2.095 129 L HA -0.083 4.257 4.340 -0.001 0.000 0.204 129 L C 2.167 178.933 176.870 -0.174 0.000 1.080 129 L CA 1.014 55.642 54.840 -0.354 0.000 0.759 129 L CB -0.408 41.446 42.059 -0.341 0.000 0.914 129 L HN 0.017 nan 8.230 nan 0.000 0.439 130 V N 0.231 120.038 119.914 -0.178 0.000 2.332 130 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 130 V C 2.308 178.377 176.094 -0.041 0.000 1.055 130 V CA 1.951 64.188 62.300 -0.106 0.000 1.038 130 V CB -0.838 30.921 31.823 -0.107 0.000 0.651 130 V HN 0.454 nan 8.190 nan 0.000 0.450 131 D N 0.505 120.895 120.400 -0.017 0.000 2.104 131 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 131 D C 2.247 178.565 176.300 0.030 0.000 0.994 131 D CA 1.819 55.830 54.000 0.019 0.000 0.830 131 D CB -0.406 40.411 40.800 0.029 0.000 0.959 131 D HN 0.449 nan 8.370 nan 0.000 0.452 132 A N 0.640 123.476 122.820 0.027 0.000 1.902 132 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 132 A C 2.449 180.119 177.584 0.143 0.000 1.181 132 A CA 0.950 53.031 52.037 0.074 0.000 0.623 132 A CB -0.815 18.224 19.000 0.066 0.000 0.818 132 A HN 0.207 nan 8.150 nan 0.000 0.443 133 L N -1.191 120.096 121.223 0.106 0.000 2.083 133 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 133 L C 2.865 179.876 176.870 0.235 0.000 1.083 133 L CA 1.451 56.414 54.840 0.205 0.000 0.752 133 L CB -0.428 41.655 42.059 0.040 0.000 0.899 133 L HN 0.351 nan 8.230 nan 0.000 0.433 134 R N -0.154 120.406 120.500 0.100 0.000 2.092 134 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 134 R C 2.279 178.608 176.300 0.048 0.000 1.119 134 R CA 1.030 57.165 56.100 0.059 0.000 0.970 134 R CB -0.306 30.008 30.300 0.022 0.000 0.864 134 R HN 0.314 nan 8.270 nan 0.000 0.440 135 L N -0.510 120.749 121.223 0.059 0.000 2.191 135 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 135 L C 2.172 179.033 176.870 -0.015 0.000 1.103 135 L CA 1.220 56.078 54.840 0.030 0.000 0.769 135 L CB -0.410 41.676 42.059 0.046 0.000 0.908 135 L HN 0.359 nan 8.230 nan 0.000 0.438 136 G N -1.698 107.102 108.800 0.001 0.000 2.985 136 G HA2 0.277 4.237 3.960 -0.001 0.000 0.209 136 G HA3 0.277 4.237 3.960 -0.001 0.000 0.209 136 G C 1.169 175.819 174.900 -0.417 0.000 1.165 136 G CA 0.539 45.431 45.100 -0.345 0.000 0.776 136 G HN 0.510 nan 8.290 nan 0.000 0.541 137 G N -1.369 107.354 108.800 -0.128 0.000 2.211 137 G HA2 0.144 4.103 3.960 -0.001 0.000 0.201 137 G HA3 0.144 4.103 3.960 -0.001 0.000 0.201 137 G C 0.589 175.494 174.900 0.009 0.000 0.997 137 G CA 0.103 45.153 45.100 -0.084 0.000 0.652 137 G HN 1.245 nan 8.290 nan 0.000 0.500 138 A N 0.342 123.223 122.820 0.101 0.000 2.445 138 A HA 0.571 4.891 4.320 -0.001 0.000 0.242 138 A C 0.532 178.139 177.584 0.038 0.000 1.075 138 A CA 0.998 53.101 52.037 0.111 0.000 0.777 138 A CB 0.416 19.515 19.000 0.163 0.000 1.013 138 A HN 0.678 nan 8.150 nan 0.000 0.493 139 K N 2.372 122.783 120.400 0.019 0.000 2.263 139 K HA 0.609 4.929 4.320 -0.001 0.000 0.272 139 K C -1.470 175.107 176.600 -0.039 0.000 1.033 139 K CA -0.151 56.130 56.287 -0.010 0.000 0.884 139 K CB 0.315 32.813 32.500 -0.004 0.000 1.107 139 K HN 0.635 nan 8.250 nan 0.000 0.460 140 I N 3.037 123.557 120.570 -0.084 0.000 2.569 140 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 140 I C -0.720 175.264 176.117 -0.222 0.000 1.088 140 I CA -0.821 60.383 61.300 -0.160 0.000 1.047 140 I CB 2.605 40.471 38.000 -0.224 0.000 1.237 140 I HN 0.521 nan 8.210 nan 0.000 0.421 141 T N 4.297 118.726 114.554 -0.209 0.000 2.807 141 T HA 0.471 4.821 4.350 -0.001 0.000 0.279 141 T C -0.892 173.691 174.700 -0.195 0.000 0.993 141 T CA -0.475 61.524 62.100 -0.167 0.000 0.970 141 T CB 0.756 69.593 68.868 -0.053 0.000 0.950 141 T HN 0.126 nan 8.240 nan 0.000 0.441 142 Y N 2.706 123.009 120.300 0.004 0.000 2.365 142 Y HA 0.279 4.829 4.550 -0.001 0.000 0.340 142 Y C 1.286 177.197 175.900 0.018 0.000 1.016 142 Y CA -0.842 57.265 58.100 0.011 0.000 1.196 142 Y CB 0.416 38.885 38.460 0.016 0.000 1.167 142 Y HN 0.565 nan 8.280 nan 0.000 0.509 143 L N 1.550 122.869 121.223 0.160 0.000 2.341 143 L HA 0.044 4.383 4.340 -0.001 0.000 0.214 143 L C 1.022 177.950 176.870 0.098 0.000 1.115 143 L CA 0.980 55.881 54.840 0.102 0.000 0.820 143 L CB 0.132 42.231 42.059 0.068 0.000 0.944 143 L HN 0.708 nan 8.230 nan 0.000 0.452 144 E N -1.184 119.087 120.200 0.120 0.000 4.072 144 E HA 0.109 4.459 4.350 -0.001 0.000 0.247 144 E C -0.328 176.315 176.600 0.072 0.000 1.033 144 E CA -0.657 55.789 56.400 0.078 0.000 1.019 144 E CB 0.310 30.044 29.700 0.058 0.000 2.662 144 E HN -0.112 nan 8.360 nan 0.000 0.514 145 Q N 2.112 121.946 119.800 0.056 0.000 2.313 145 Q HA 0.060 4.399 4.340 -0.001 0.000 0.266 145 Q C -1.020 174.970 176.000 -0.017 0.000 0.989 145 Q CA 0.182 56.005 55.803 0.034 0.000 0.890 145 Q CB 0.983 29.719 28.738 -0.002 0.000 1.200 145 Q HN 0.114 nan 8.270 nan 0.000 0.396 146 E N 3.420 123.522 120.200 -0.164 0.000 2.452 146 E HA -0.066 4.283 4.350 -0.001 0.000 0.261 146 E C -0.346 175.827 176.600 -0.712 0.000 0.987 146 E CA 0.837 56.864 56.400 -0.623 0.000 0.926 146 E CB 0.167 29.668 29.700 -0.331 0.000 0.934 146 E HN 0.721 nan 8.360 nan 0.000 0.452 147 N N 1.401 119.160 118.700 -1.568 0.000 2.979 147 N HA -0.220 4.519 4.740 -0.001 0.000 0.234 147 N C -1.367 173.601 175.510 -0.903 0.000 0.938 147 N CA 1.148 53.627 53.050 -0.951 0.000 0.961 147 N CB -1.599 36.449 38.487 -0.732 0.000 1.089 147 N HN 0.419 nan 8.380 nan 0.000 0.576 148 Y N -0.785 119.404 120.300 -0.184 0.000 2.581 148 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 148 Y C -2.245 173.728 175.900 0.122 0.000 1.036 148 Y CA -1.983 56.118 58.100 0.003 0.000 1.042 148 Y CB 1.425 39.858 38.460 -0.044 0.000 1.289 148 Y HN -0.264 nan 8.280 nan 0.000 0.471 149 P HA 0.099 nan 4.420 nan 0.000 0.272 149 P C -2.594 174.791 177.300 0.141 0.000 1.240 149 P CA -0.991 62.194 63.100 0.141 0.000 0.791 149 P CB 0.110 31.847 31.700 0.062 0.000 0.978 150 P HA 0.255 nan 4.420 nan 0.000 0.279 150 P C -1.020 176.328 177.300 0.080 0.000 1.252 150 P CA 0.123 63.263 63.100 0.067 0.000 0.811 150 P CB 0.871 32.599 31.700 0.047 0.000 1.035 151 L N 1.159 122.395 121.223 0.022 0.000 2.354 151 L HA 0.602 4.941 4.340 -0.001 0.000 0.269 151 L C 0.602 177.450 176.870 -0.036 0.000 1.005 151 L CA -0.936 53.883 54.840 -0.035 0.000 0.819 151 L CB 2.490 44.498 42.059 -0.086 0.000 1.311 151 L HN 0.337 nan 8.230 nan 0.000 0.423 152 R N 2.562 123.029 120.500 -0.055 0.000 2.343 152 R HA 0.648 4.988 4.340 -0.001 0.000 0.320 152 R C -1.570 174.698 176.300 -0.053 0.000 0.956 152 R CA -0.529 55.551 56.100 -0.034 0.000 0.836 152 R CB 0.978 31.268 30.300 -0.018 0.000 1.151 152 R HN 0.579 nan 8.270 nan 0.000 0.450 153 L N 4.681 125.882 121.223 -0.036 0.000 2.282 153 L HA 0.383 4.722 4.340 -0.001 0.000 0.288 153 L C 0.473 177.339 176.870 -0.007 0.000 1.033 153 L CA -0.370 54.451 54.840 -0.032 0.000 0.807 153 L CB 1.931 43.973 42.059 -0.029 0.000 1.209 153 L HN 0.668 nan 8.230 nan 0.000 0.423 154 Q N 2.444 122.243 119.800 -0.002 0.000 2.135 154 Q HA 0.307 4.646 4.340 -0.001 0.000 0.231 154 Q C 0.668 176.686 176.000 0.031 0.000 0.817 154 Q CA 0.026 55.837 55.803 0.014 0.000 1.073 154 Q CB 1.529 30.270 28.738 0.005 0.000 1.176 154 Q HN 0.979 nan 8.270 nan 0.000 0.478 155 G N 0.194 109.020 108.800 0.043 0.000 2.693 155 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.226 155 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.226 155 G C 0.521 175.467 174.900 0.076 0.000 1.354 155 G CA -0.212 44.931 45.100 0.072 0.000 0.873 155 G HN 0.753 nan 8.290 nan 0.000 0.562 156 G N -2.129 106.726 108.800 0.092 0.000 2.179 156 G HA2 0.084 4.044 3.960 -0.001 0.000 0.220 156 G HA3 0.084 4.044 3.960 -0.001 0.000 0.220 156 G C 0.499 175.448 174.900 0.082 0.000 0.990 156 G CA 0.561 45.702 45.100 0.068 0.000 0.646 156 G HN 2.019 nan 8.290 nan 0.000 0.517 157 F N 3.338 123.293 119.950 0.008 0.000 2.502 157 F HA 0.465 4.992 4.527 -0.000 0.000 0.371 157 F C 1.672 177.479 175.800 0.012 0.000 1.083 157 F CA 1.236 59.239 58.000 0.006 0.000 1.174 157 F CB 1.087 40.089 39.000 0.004 0.000 1.096 157 F HN 0.131 nan 8.300 nan 0.000 0.545 158 T N 1.785 116.058 114.554 -0.468 0.000 2.971 158 T HA 0.600 4.950 4.350 -0.001 0.000 0.252 158 T C 0.884 175.349 174.700 -0.392 0.000 1.022 158 T CA 0.208 62.141 62.100 -0.278 0.000 0.980 158 T CB -0.057 68.709 68.868 -0.169 0.000 1.044 158 T HN 1.139 nan 8.240 nan 0.000 0.501 159 G N 0.018 108.294 108.800 -0.873 0.000 2.337 159 G HA2 0.431 4.390 3.960 -0.001 0.000 0.197 159 G HA3 0.431 4.390 3.960 -0.001 0.000 0.197 159 G C 0.163 174.858 174.900 -0.341 0.000 1.238 159 G CA -0.134 44.654 45.100 -0.519 0.000 1.119 159 G HN 1.766 nan 8.290 nan 0.000 0.514 160 G N -0.818 107.901 108.800 -0.136 0.000 2.472 160 G HA2 0.188 4.147 3.960 -0.001 0.000 0.205 160 G HA3 0.188 4.147 3.960 -0.001 0.000 0.205 160 G C -0.509 174.376 174.900 -0.025 0.000 1.270 160 G CA 0.347 45.397 45.100 -0.082 0.000 0.974 160 G HN 1.664 nan 8.290 nan 0.000 0.542 161 N N 0.328 119.019 118.700 -0.015 0.000 2.408 161 N HA 0.477 5.216 4.740 -0.001 0.000 0.257 161 N C -0.427 175.103 175.510 0.033 0.000 1.064 161 N CA 0.006 53.068 53.050 0.019 0.000 0.952 161 N CB 1.614 40.109 38.487 0.014 0.000 1.093 161 N HN 0.575 nan 8.380 nan 0.000 0.490 162 V N 2.707 122.664 119.914 0.072 0.000 2.444 162 V HA 0.242 4.362 4.120 -0.001 0.000 0.294 162 V C -0.279 175.874 176.094 0.098 0.000 1.022 162 V CA -0.904 61.456 62.300 0.100 0.000 0.850 162 V CB 2.012 33.940 31.823 0.174 0.000 0.992 162 V HN 0.468 nan 8.190 nan 0.000 0.426 163 D N 2.719 123.165 120.400 0.077 0.000 2.193 163 D HA 0.615 5.255 4.640 -0.001 0.000 0.249 163 D C -0.707 175.634 176.300 0.069 0.000 1.034 163 D CA -0.051 53.991 54.000 0.070 0.000 0.902 163 D CB 2.703 43.529 40.800 0.044 0.000 1.182 163 D HN 0.337 nan 8.370 nan 0.000 0.436 164 V N 1.509 121.468 119.914 0.075 0.000 2.808 164 V HA 0.162 4.282 4.120 -0.001 0.000 0.308 164 V C -1.366 174.760 176.094 0.054 0.000 1.099 164 V CA -0.819 61.523 62.300 0.071 0.000 0.920 164 V CB 2.393 34.281 31.823 0.109 0.000 1.014 164 V HN 0.428 nan 8.190 nan 0.000 0.425 165 D N 3.860 124.249 120.400 -0.018 0.000 2.312 165 D HA 0.401 5.041 4.640 -0.001 0.000 0.252 165 D C 0.721 177.082 176.300 0.103 0.000 1.150 165 D CA 0.698 54.636 54.000 -0.103 0.000 0.870 165 D CB 1.926 42.348 40.800 -0.629 0.000 1.153 165 D HN 0.785 nan 8.370 nan 0.000 0.457 166 G N 1.493 110.363 108.800 0.115 0.000 3.453 166 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.263 166 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.263 166 G C 1.190 176.180 174.900 0.148 0.000 1.060 166 G CA 0.232 45.429 45.100 0.162 0.000 0.793 166 G HN 0.465 nan 8.290 nan 0.000 0.532 167 S N -0.604 115.184 115.700 0.147 0.000 2.496 167 S HA 0.055 4.525 4.470 -0.001 0.000 0.224 167 S C 1.801 176.527 174.600 0.209 0.000 0.996 167 S CA 0.910 59.199 58.200 0.147 0.000 0.927 167 S CB 0.273 63.535 63.200 0.103 0.000 0.774 167 S HN 0.025 nan 8.310 nan 0.000 0.524 168 V N -0.168 119.924 119.914 0.297 0.000 2.908 168 V HA 0.382 4.501 4.120 -0.001 0.000 0.240 168 V C 0.837 176.987 176.094 0.094 0.000 1.117 168 V CA 0.763 63.238 62.300 0.292 0.000 1.133 168 V CB 0.672 32.738 31.823 0.405 0.000 0.857 168 V HN 0.511 nan 8.190 nan 0.000 0.478 169 S N -0.763 114.896 115.700 -0.068 0.000 2.548 169 S HA 0.336 4.806 4.470 -0.001 0.000 0.276 169 S C 0.805 175.184 174.600 -0.369 0.000 1.129 169 S CA 0.153 58.103 58.200 -0.416 0.000 0.931 169 S CB 2.028 64.606 63.200 -1.037 0.000 1.068 169 S HN 0.391 nan 8.310 nan 0.000 0.480 170 S N 3.443 119.007 115.700 -0.227 0.000 2.527 170 S HA -0.014 4.456 4.470 -0.001 0.000 0.222 170 S C 1.298 175.793 174.600 -0.175 0.000 0.985 170 S CA 0.295 58.433 58.200 -0.105 0.000 0.921 170 S CB -0.331 62.875 63.200 0.010 0.000 0.772 170 S HN 0.782 nan 8.310 nan 0.000 0.529 171 Q N -0.025 119.560 119.800 -0.357 0.000 2.291 171 Q HA -0.017 4.322 4.340 -0.001 0.000 0.206 171 Q C 1.199 177.130 176.000 -0.114 0.000 0.976 171 Q CA 1.220 56.859 55.803 -0.273 0.000 0.875 171 Q CB -0.362 28.182 28.738 -0.322 0.000 0.927 171 Q HN 0.637 nan 8.270 nan 0.000 0.450 172 F N 0.150 120.092 119.950 -0.013 0.000 2.163 172 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 172 F C 2.024 177.800 175.800 -0.040 0.000 1.094 172 F CA 0.452 58.444 58.000 -0.013 0.000 1.290 172 F CB -0.991 38.033 39.000 0.041 0.000 1.017 172 F HN 0.092 nan 8.300 nan 0.000 0.483 173 L N -0.086 121.209 121.223 0.120 0.000 2.056 173 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 173 L C 2.236 179.053 176.870 -0.088 0.000 1.078 173 L CA 2.036 56.865 54.840 -0.017 0.000 0.749 173 L CB -1.407 40.613 42.059 -0.066 0.000 0.901 173 L HN 0.111 nan 8.230 nan 0.000 0.433 174 T N -0.002 114.513 114.554 -0.064 0.000 2.684 174 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 174 T C 1.903 176.563 174.700 -0.066 0.000 1.036 174 T CA 1.613 63.673 62.100 -0.067 0.000 1.148 174 T CB -0.532 68.310 68.868 -0.044 0.000 0.863 174 T HN 0.576 nan 8.240 nan 0.000 0.436 175 A N 0.959 123.755 122.820 -0.040 0.000 1.908 175 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 175 A C 2.306 179.832 177.584 -0.097 0.000 1.181 175 A CA 1.377 53.381 52.037 -0.055 0.000 0.627 175 A CB -0.848 18.146 19.000 -0.010 0.000 0.818 175 A HN 0.503 nan 8.150 nan 0.000 0.445 176 L N -0.822 120.347 121.223 -0.090 0.000 2.056 176 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 176 L C 2.576 179.384 176.870 -0.104 0.000 1.078 176 L CA 0.941 55.702 54.840 -0.132 0.000 0.749 176 L CB -0.525 41.492 42.059 -0.071 0.000 0.901 176 L HN 0.369 nan 8.230 nan 0.000 0.433 177 L N -0.925 120.238 121.223 -0.101 0.000 2.042 177 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 177 L C 2.640 179.509 176.870 -0.002 0.000 1.076 177 L CA 1.470 56.266 54.840 -0.074 0.000 0.749 177 L CB -0.361 41.616 42.059 -0.137 0.000 0.893 177 L HN 0.315 nan 8.230 nan 0.000 0.432 178 M N -1.494 118.097 119.600 -0.016 0.000 2.319 178 M HA -0.131 4.349 4.480 -0.001 0.000 0.265 178 M C 2.129 178.487 176.300 0.097 0.000 1.068 178 M CA 1.477 56.803 55.300 0.043 0.000 1.118 178 M CB -0.436 32.119 32.600 -0.075 0.000 1.395 178 M HN 0.218 nan 8.290 nan 0.000 0.435 179 T N 0.655 115.196 114.554 -0.022 0.000 2.852 179 T HA 0.065 4.415 4.350 -0.001 0.000 0.256 179 T C 1.972 176.659 174.700 -0.022 0.000 1.038 179 T CA 1.224 63.285 62.100 -0.066 0.000 1.141 179 T CB -0.215 68.498 68.868 -0.258 0.000 0.869 179 T HN 0.443 nan 8.240 nan 0.000 0.439 180 A N 2.285 125.095 122.820 -0.016 0.000 1.958 180 A HA -0.081 4.238 4.320 -0.001 0.000 0.221 180 A C 0.037 177.686 177.584 0.109 0.000 1.178 180 A CA 1.530 53.645 52.037 0.130 0.000 0.642 180 A CB -1.650 17.440 19.000 0.149 0.000 0.816 180 A HN 0.374 nan 8.150 nan 0.000 0.453 181 P HA -0.117 nan 4.420 nan 0.000 0.218 181 P C 1.077 178.345 177.300 -0.054 0.000 1.148 181 P CA 0.861 63.935 63.100 -0.043 0.000 0.822 181 P CB -0.095 31.502 31.700 -0.171 0.000 0.784 182 L N -2.480 118.733 121.223 -0.015 0.000 2.558 182 L HA 0.178 4.518 4.340 -0.001 0.000 0.225 182 L C 1.173 178.090 176.870 0.079 0.000 1.128 182 L CA -0.429 54.421 54.840 0.016 0.000 0.868 182 L CB -0.725 41.363 42.059 0.048 0.000 1.006 182 L HN -0.111 nan 8.230 nan 0.000 0.454 183 A N 1.348 124.246 122.820 0.131 0.000 2.407 183 A HA 0.247 4.566 4.320 -0.001 0.000 0.248 183 A C -1.157 176.477 177.584 0.082 0.000 1.082 183 A CA -1.001 51.139 52.037 0.173 0.000 0.785 183 A CB -0.077 19.107 19.000 0.307 0.000 1.020 183 A HN -0.020 nan 8.150 nan 0.000 0.489 184 P HA -0.071 nan 4.420 nan 0.000 0.218 184 P C 0.094 177.397 177.300 0.006 0.000 1.149 184 P CA 1.191 64.305 63.100 0.024 0.000 0.817 184 P CB 0.228 31.937 31.700 0.015 0.000 0.785 185 E N 0.388 120.583 120.200 -0.009 0.000 2.232 185 E HA 0.243 4.592 4.350 -0.001 0.000 0.264 185 E C -0.237 176.362 176.600 -0.002 0.000 0.973 185 E CA -0.819 55.569 56.400 -0.020 0.000 0.849 185 E CB 0.541 30.210 29.700 -0.052 0.000 1.198 185 E HN -0.003 nan 8.360 nan 0.000 0.407 186 D N 0.794 121.194 120.400 -0.000 0.000 2.382 186 D HA 0.229 4.868 4.640 -0.001 0.000 0.240 186 D C -0.406 175.908 176.300 0.023 0.000 1.146 186 D CA 0.469 54.479 54.000 0.017 0.000 0.897 186 D CB 0.671 41.478 40.800 0.012 0.000 1.197 186 D HN 0.113 nan 8.370 nan 0.000 0.432 187 T N 0.339 114.928 114.554 0.058 0.000 2.876 187 T HA 0.472 4.822 4.350 -0.001 0.000 0.289 187 T C -0.512 174.243 174.700 0.091 0.000 1.014 187 T CA -0.670 61.480 62.100 0.083 0.000 0.986 187 T CB 1.681 70.652 68.868 0.171 0.000 1.021 187 T HN -0.022 nan 8.240 nan 0.000 0.458 188 V N 3.984 123.950 119.914 0.086 0.000 2.407 188 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 188 V C -0.396 175.773 176.094 0.125 0.000 1.018 188 V CA -0.736 61.620 62.300 0.094 0.000 0.842 188 V CB 1.165 33.024 31.823 0.059 0.000 0.996 188 V HN 0.785 nan 8.190 nan 0.000 0.426 189 I N 5.689 126.366 120.570 0.178 0.000 2.297 189 I HA 0.478 4.647 4.170 -0.001 0.000 0.291 189 I C 0.303 176.561 176.117 0.234 0.000 1.033 189 I CA -0.304 61.119 61.300 0.205 0.000 1.253 189 I CB 0.856 38.986 38.000 0.218 0.000 1.396 189 I HN 0.388 nan 8.210 nan 0.000 0.476 190 R N 7.185 127.785 120.500 0.166 0.000 2.294 190 R HA 0.423 4.763 4.340 -0.001 0.000 0.319 190 R C -0.795 175.597 176.300 0.154 0.000 0.984 190 R CA -0.878 55.309 56.100 0.145 0.000 0.861 190 R CB 1.090 31.444 30.300 0.090 0.000 1.104 190 R HN 0.441 nan 8.270 nan 0.000 0.451 191 I N 5.744 126.425 120.570 0.185 0.000 2.416 191 I HA 0.056 4.225 4.170 -0.001 0.000 0.288 191 I C 1.598 177.779 176.117 0.106 0.000 1.051 191 I CA 0.033 61.435 61.300 0.171 0.000 1.375 191 I CB 0.919 39.057 38.000 0.232 0.000 1.407 191 I HN 0.508 nan 8.210 nan 0.000 0.516 192 K N 3.898 124.341 120.400 0.071 0.000 2.032 192 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 192 K C 1.297 177.922 176.600 0.041 0.000 1.048 192 K CA 1.513 57.824 56.287 0.039 0.000 0.927 192 K CB 0.152 32.653 32.500 0.001 0.000 0.712 192 K HN 0.906 nan 8.250 nan 0.000 0.441 193 G N -0.064 108.765 108.800 0.049 0.000 3.481 193 G HA2 0.050 4.010 3.960 -0.001 0.000 0.180 193 G HA3 0.050 4.010 3.960 -0.001 0.000 0.180 193 G C -1.190 173.749 174.900 0.066 0.000 1.345 193 G CA -0.502 44.626 45.100 0.047 0.000 1.104 193 G HN -0.006 nan 8.290 nan 0.000 0.749 194 D N 0.403 120.838 120.400 0.059 0.000 2.357 194 D HA 0.483 5.122 4.640 -0.001 0.000 0.242 194 D C -0.557 175.799 176.300 0.092 0.000 1.153 194 D CA 0.143 54.184 54.000 0.069 0.000 0.918 194 D CB 2.053 42.888 40.800 0.058 0.000 1.181 194 D HN 0.221 nan 8.370 nan 0.000 0.435 195 L N 1.996 123.277 121.223 0.097 0.000 2.372 195 L HA 0.341 4.680 4.340 -0.001 0.000 0.274 195 L C -0.679 176.245 176.870 0.091 0.000 0.988 195 L CA -0.806 54.102 54.840 0.114 0.000 0.833 195 L CB 1.403 43.555 42.059 0.155 0.000 1.236 195 L HN 0.225 nan 8.230 nan 0.000 0.410 196 V N 1.652 121.623 119.914 0.094 0.000 3.109 196 V HA 0.647 4.766 4.120 -0.001 0.000 0.317 196 V C 0.804 176.959 176.094 0.102 0.000 1.074 196 V CA -0.100 62.255 62.300 0.093 0.000 1.033 196 V CB 1.167 33.050 31.823 0.100 0.000 1.111 196 V HN 0.916 nan 8.190 nan 0.000 0.458 197 S N -0.307 115.472 115.700 0.133 0.000 3.581 197 S HA -0.237 4.232 4.470 -0.001 0.000 0.354 197 S C 1.289 176.017 174.600 0.213 0.000 1.059 197 S CA 1.354 59.685 58.200 0.218 0.000 1.060 197 S CB -1.538 61.790 63.200 0.214 0.000 0.908 197 S HN 1.107 nan 8.310 nan 0.000 0.475 198 K N 1.533 121.998 120.400 0.108 0.000 2.089 198 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 198 K C -1.056 175.571 176.600 0.044 0.000 1.048 198 K CA 1.945 58.254 56.287 0.037 0.000 0.926 198 K CB -0.586 31.842 32.500 -0.120 0.000 0.714 198 K HN 0.376 nan 8.250 nan 0.000 0.448 199 P HA -0.156 nan 4.420 nan 0.000 0.218 199 P C 0.330 177.566 177.300 -0.107 0.000 1.146 199 P CA 1.204 64.260 63.100 -0.074 0.000 0.813 199 P CB -0.049 31.556 31.700 -0.159 0.000 0.778 200 Y N -1.399 118.930 120.300 0.048 0.000 2.373 200 Y HA -0.104 4.446 4.550 -0.001 0.000 0.293 200 Y C 2.187 178.116 175.900 0.047 0.000 1.129 200 Y CA 0.379 58.500 58.100 0.036 0.000 1.226 200 Y CB -0.594 37.870 38.460 0.007 0.000 1.000 200 Y HN -0.090 nan 8.280 nan 0.000 0.549 201 I N -0.007 120.687 120.570 0.207 0.000 2.315 201 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 201 I C 1.557 177.787 176.117 0.188 0.000 1.117 201 I CA 1.326 62.733 61.300 0.180 0.000 1.404 201 I CB -1.032 37.127 38.000 0.265 0.000 1.071 201 I HN 0.243 nan 8.210 nan 0.000 0.419 202 D N 0.819 121.338 120.400 0.197 0.000 2.178 202 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 202 D C 2.371 178.737 176.300 0.109 0.000 0.974 202 D CA 0.961 55.063 54.000 0.169 0.000 0.841 202 D CB -0.008 40.877 40.800 0.142 0.000 0.953 202 D HN 0.324 nan 8.370 nan 0.000 0.478 203 I N 0.761 121.383 120.570 0.086 0.000 2.252 203 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 203 I C 2.243 178.412 176.117 0.086 0.000 1.102 203 I CA 1.021 62.370 61.300 0.082 0.000 1.385 203 I CB -0.351 37.703 38.000 0.090 0.000 1.064 203 I HN -0.028 nan 8.210 nan 0.000 0.414 204 T N 1.470 116.074 114.554 0.083 0.000 2.708 204 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 204 T C 1.954 176.686 174.700 0.053 0.000 1.037 204 T CA 1.306 63.433 62.100 0.046 0.000 1.146 204 T CB -0.360 68.522 68.868 0.023 0.000 0.865 204 T HN 0.240 nan 8.240 nan 0.000 0.435 205 L N 1.406 122.675 121.223 0.077 0.000 2.131 205 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 205 L C 2.756 179.683 176.870 0.095 0.000 1.092 205 L CA 0.876 55.770 54.840 0.089 0.000 0.759 205 L CB -0.609 41.514 42.059 0.106 0.000 0.903 205 L HN 0.300 nan 8.230 nan 0.000 0.435 206 N N 0.639 119.396 118.700 0.096 0.000 2.080 206 N HA -0.174 4.566 4.740 -0.001 0.000 0.189 206 N C 1.876 177.454 175.510 0.113 0.000 1.036 206 N CA 1.341 54.453 53.050 0.103 0.000 0.846 206 N CB 0.023 38.572 38.487 0.105 0.000 1.015 206 N HN 0.167 nan 8.380 nan 0.000 0.423 207 L N 1.030 122.313 121.223 0.100 0.000 2.046 207 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 207 L C 2.525 179.485 176.870 0.150 0.000 1.077 207 L CA 1.124 56.022 54.840 0.095 0.000 0.747 207 L CB -1.036 41.028 42.059 0.008 0.000 0.896 207 L HN 0.294 nan 8.230 nan 0.000 0.432 208 M N -0.552 119.112 119.600 0.108 0.000 2.108 208 M HA -0.282 4.198 4.480 -0.001 0.000 0.261 208 M C 2.266 178.715 176.300 0.248 0.000 1.066 208 M CA 1.780 57.195 55.300 0.192 0.000 1.107 208 M CB -0.356 32.356 32.600 0.187 0.000 1.356 208 M HN 0.112 nan 8.290 nan 0.000 0.406 209 K N -0.295 120.203 120.400 0.164 0.000 2.057 209 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 209 K C 1.754 178.420 176.600 0.111 0.000 1.049 209 K CA 1.682 58.046 56.287 0.129 0.000 0.931 209 K CB -0.061 32.495 32.500 0.092 0.000 0.714 209 K HN 0.202 nan 8.250 nan 0.000 0.440 210 T N 0.235 114.847 114.554 0.097 0.000 2.803 210 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 210 T C 0.831 175.439 174.700 -0.154 0.000 1.052 210 T CA 1.230 63.314 62.100 -0.027 0.000 1.136 210 T CB -0.189 68.618 68.868 -0.100 0.000 0.864 210 T HN 0.179 nan 8.240 nan 0.000 0.467 211 F N 0.533 120.480 119.950 -0.005 0.000 2.663 211 F HA 0.391 4.918 4.527 -0.001 0.000 0.299 211 F C 1.671 177.584 175.800 0.189 0.000 1.143 211 F CA -0.175 57.861 58.000 0.061 0.000 1.387 211 F CB -0.016 38.968 39.000 -0.027 0.000 1.019 211 F HN 0.245 nan 8.300 nan 0.000 0.523 212 G N 0.361 109.286 108.800 0.209 0.000 2.132 212 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.234 212 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.234 212 G C -0.358 174.612 174.900 0.118 0.000 0.989 212 G CA 0.040 45.225 45.100 0.141 0.000 0.676 212 G HN 0.177 nan 8.290 nan 0.000 0.522 213 V N 0.137 120.150 119.914 0.165 0.000 2.638 213 V HA 0.685 4.804 4.120 -0.001 0.000 0.306 213 V C -0.081 176.072 176.094 0.098 0.000 1.052 213 V CA -0.818 61.535 62.300 0.090 0.000 0.885 213 V CB 1.976 33.823 31.823 0.039 0.000 0.999 213 V HN 0.357 nan 8.190 nan 0.000 0.424 214 E N 3.230 123.463 120.200 0.055 0.000 2.312 214 E HA 0.760 5.110 4.350 -0.001 0.000 0.267 214 E C -1.348 175.279 176.600 0.046 0.000 0.894 214 E CA -0.732 55.701 56.400 0.054 0.000 0.773 214 E CB 2.961 32.683 29.700 0.036 0.000 1.241 214 E HN 0.631 nan 8.360 nan 0.000 0.432 215 I N -2.452 118.152 120.570 0.057 0.000 3.264 215 I HA 0.448 4.617 4.170 -0.001 0.000 0.315 215 I C -0.606 175.534 176.117 0.038 0.000 1.154 215 I CA -0.929 60.409 61.300 0.063 0.000 0.962 215 I CB 1.547 39.614 38.000 0.112 0.000 1.265 215 I HN 0.347 nan 8.210 nan 0.000 0.463 216 E N 2.058 122.272 120.200 0.024 0.000 2.081 216 E HA 0.244 4.594 4.350 -0.001 0.000 0.276 216 E C -1.125 175.407 176.600 -0.114 0.000 0.950 216 E CA -0.472 55.901 56.400 -0.045 0.000 0.776 216 E CB 0.572 30.242 29.700 -0.051 0.000 1.094 216 E HN 0.601 nan 8.360 nan 0.000 0.402 217 N N 4.331 122.907 118.700 -0.208 0.000 2.437 217 N HA 0.038 4.777 4.740 -0.001 0.000 0.243 217 N C -1.191 173.976 175.510 -0.571 0.000 1.041 217 N CA -0.113 52.639 53.050 -0.498 0.000 0.940 217 N CB 0.864 39.088 38.487 -0.439 0.000 1.133 217 N HN 0.462 nan 8.380 nan 0.000 0.506 218 Q N 2.809 122.240 119.800 -0.614 0.000 2.571 218 Q HA 0.156 4.496 4.340 -0.001 0.000 0.222 218 Q C -0.618 175.146 176.000 -0.393 0.000 1.167 218 Q CA -0.419 55.098 55.803 -0.476 0.000 0.966 218 Q CB -0.087 28.495 28.738 -0.260 0.000 1.274 218 Q HN 0.704 nan 8.270 nan 0.000 0.552 219 H N 0.047 118.974 119.070 -0.239 0.000 2.690 219 H HA -0.266 4.290 4.556 -0.001 0.000 0.309 219 H C -0.827 174.542 175.328 0.068 0.000 1.138 219 H CA 0.778 56.795 56.048 -0.051 0.000 1.142 219 H CB -2.127 27.635 29.762 0.001 0.000 1.410 219 H HN 0.779 nan 8.280 nan 0.000 0.409 220 Y N -3.078 117.111 120.300 -0.184 0.000 4.538 220 Y HA -0.395 4.154 4.550 -0.001 0.000 0.225 220 Y C 1.570 177.469 175.900 -0.001 0.000 1.074 220 Y CA 1.520 59.573 58.100 -0.078 0.000 1.942 220 Y CB -1.834 36.722 38.460 0.160 0.000 1.618 220 Y HN 0.631 nan 8.280 nan 0.000 0.642 221 Q N -0.623 119.162 119.800 -0.025 0.000 2.316 221 Q HA 0.148 4.487 4.340 -0.001 0.000 0.235 221 Q C 0.532 176.542 176.000 0.016 0.000 0.863 221 Q CA 0.482 56.326 55.803 0.068 0.000 0.939 221 Q CB 1.040 29.823 28.738 0.075 0.000 1.108 221 Q HN 0.556 nan 8.270 nan 0.000 0.522 222 Q N -0.269 119.402 119.800 -0.215 0.000 2.352 222 Q HA 0.390 4.730 4.340 -0.001 0.000 0.270 222 Q C -1.868 173.877 176.000 -0.426 0.000 1.006 222 Q CA -0.412 55.317 55.803 -0.124 0.000 0.880 222 Q CB 1.443 30.147 28.738 -0.057 0.000 1.392 222 Q HN -0.021 nan 8.270 nan 0.000 0.401 223 F N 2.244 122.199 119.950 0.008 0.000 2.460 223 F HA 0.468 4.994 4.527 -0.001 0.000 0.341 223 F C -0.489 175.314 175.800 0.005 0.000 1.130 223 F CA -0.818 57.176 58.000 -0.009 0.000 0.962 223 F CB 1.902 40.904 39.000 0.004 0.000 1.171 223 F HN 0.231 nan 8.300 nan 0.000 0.436 224 V N 4.957 124.927 119.914 0.095 0.000 2.364 224 V HA 0.465 4.585 4.120 -0.001 0.000 0.272 224 V C -0.281 175.862 176.094 0.081 0.000 1.036 224 V CA -0.637 61.704 62.300 0.069 0.000 0.880 224 V CB 1.296 33.128 31.823 0.015 0.000 0.991 224 V HN 0.501 nan 8.190 nan 0.000 0.460 225 V N 5.672 125.639 119.914 0.088 0.000 2.495 225 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 225 V C 0.028 176.152 176.094 0.050 0.000 1.031 225 V CA -1.155 61.190 62.300 0.075 0.000 0.871 225 V CB 1.973 33.854 31.823 0.096 0.000 0.988 225 V HN 0.666 nan 8.190 nan 0.000 0.432 226 K N 2.989 123.406 120.400 0.029 0.000 2.234 226 K HA 0.492 4.811 4.320 -0.001 0.000 0.282 226 K C 0.493 177.100 176.600 0.012 0.000 1.039 226 K CA -0.012 56.284 56.287 0.015 0.000 0.928 226 K CB 1.837 34.338 32.500 0.002 0.000 1.039 226 K HN 0.899 nan 8.250 nan 0.000 0.470 227 G N -0.439 108.370 108.800 0.015 0.000 2.563 227 G HA2 0.395 4.355 3.960 -0.001 0.000 0.283 227 G HA3 0.395 4.355 3.960 -0.001 0.000 0.283 227 G C 0.582 175.481 174.900 -0.001 0.000 1.309 227 G CA -0.023 45.087 45.100 0.018 0.000 1.022 227 G HN 0.675 nan 8.290 nan 0.000 0.501 228 G N -1.706 107.096 108.800 0.003 0.000 2.179 228 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.257 228 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.257 228 G C 0.438 175.321 174.900 -0.027 0.000 1.010 228 G CA 0.944 46.041 45.100 -0.004 0.000 0.736 228 G HN 0.756 nan 8.290 nan 0.000 0.513 229 Q N -0.551 119.214 119.800 -0.058 0.000 2.237 229 Q HA 0.700 5.039 4.340 -0.001 0.000 0.219 229 Q C -0.184 175.742 176.000 -0.123 0.000 0.999 229 Q CA -0.179 55.561 55.803 -0.105 0.000 0.959 229 Q CB 1.318 29.960 28.738 -0.159 0.000 1.173 229 Q HN 0.237 nan 8.270 nan 0.000 0.527 230 S N -0.163 115.452 115.700 -0.142 0.000 2.547 230 S HA 0.403 4.873 4.470 -0.001 0.000 0.281 230 S C -1.544 173.018 174.600 -0.064 0.000 1.118 230 S CA -0.665 57.502 58.200 -0.056 0.000 0.947 230 S CB 0.604 63.781 63.200 -0.038 0.000 1.053 230 S HN 0.319 nan 8.310 nan 0.000 0.482 231 Y N 1.993 122.398 120.300 0.175 0.000 2.304 231 Y HA 0.423 4.973 4.550 -0.001 0.000 0.327 231 Y C 0.822 176.870 175.900 0.246 0.000 1.209 231 Y CA -0.063 58.149 58.100 0.186 0.000 1.299 231 Y CB 0.654 39.200 38.460 0.143 0.000 1.249 231 Y HN 0.390 nan 8.280 nan 0.000 0.519 232 Q N 1.137 121.174 119.800 0.395 0.000 2.337 232 Q HA 0.234 4.573 4.340 -0.001 0.000 0.270 232 Q C -0.460 175.655 176.000 0.191 0.000 1.043 232 Q CA -0.810 55.143 55.803 0.250 0.000 0.794 232 Q CB 2.252 31.063 28.738 0.123 0.000 1.281 232 Q HN 0.700 nan 8.270 nan 0.000 0.446 233 S N 3.265 119.057 115.700 0.154 0.000 2.552 233 S HA 0.113 4.583 4.470 -0.001 0.000 0.289 233 S C -1.341 173.183 174.600 -0.126 0.000 1.304 233 S CA -0.563 57.657 58.200 0.033 0.000 1.063 233 S CB 0.382 63.627 63.200 0.076 0.000 0.848 233 S HN 0.415 nan 8.310 nan 0.000 0.499 234 P HA 0.258 nan 4.420 nan 0.000 0.255 234 P C 1.026 178.259 177.300 -0.112 0.000 1.248 234 P CA 0.702 63.632 63.100 -0.284 0.000 0.807 234 P CB -0.434 30.950 31.700 -0.528 0.000 1.150 235 G N 0.906 109.666 108.800 -0.066 0.000 2.554 235 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.253 235 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.253 235 G C -0.177 174.736 174.900 0.021 0.000 1.172 235 G CA 0.112 45.208 45.100 -0.007 0.000 0.950 235 G HN 0.477 nan 8.290 nan 0.000 0.557 236 T N -1.482 113.092 114.554 0.033 0.000 2.728 236 T HA 0.567 4.917 4.350 -0.001 0.000 0.296 236 T C -0.660 174.088 174.700 0.080 0.000 0.940 236 T CA 0.020 62.151 62.100 0.052 0.000 1.013 236 T CB 1.595 70.479 68.868 0.026 0.000 0.912 236 T HN 1.295 nan 8.240 nan 0.000 0.484 237 Y N 4.009 124.289 120.300 -0.032 0.000 2.341 237 Y HA 0.580 5.130 4.550 -0.001 0.000 0.338 237 Y C -0.960 174.939 175.900 -0.003 0.000 0.965 237 Y CA -1.971 56.109 58.100 -0.033 0.000 1.108 237 Y CB 1.458 39.888 38.460 -0.050 0.000 1.180 237 Y HN 0.777 nan 8.280 nan 0.000 0.458 238 L N 7.521 128.367 121.223 -0.628 0.000 2.260 238 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 238 L C -1.167 175.364 176.870 -0.566 0.000 1.057 238 L CA -0.359 54.219 54.840 -0.437 0.000 0.811 238 L CB 0.581 42.469 42.059 -0.285 0.000 1.184 238 L HN 0.501 nan 8.230 nan 0.000 0.429 239 V N 5.808 125.593 119.914 -0.214 0.000 2.508 239 V HA 0.125 4.245 4.120 -0.001 0.000 0.281 239 V C 0.703 176.759 176.094 -0.063 0.000 1.041 239 V CA -0.475 61.797 62.300 -0.047 0.000 1.016 239 V CB 0.383 32.244 31.823 0.064 0.000 0.984 239 V HN 0.767 nan 8.190 nan 0.000 0.478 240 E N 2.941 123.120 120.200 -0.035 0.000 2.418 240 E HA 0.236 4.586 4.350 -0.001 0.000 0.261 240 E C 0.776 177.372 176.600 -0.007 0.000 1.070 240 E CA 0.210 56.598 56.400 -0.020 0.000 0.931 240 E CB 0.596 30.303 29.700 0.012 0.000 0.954 240 E HN 0.855 nan 8.360 nan 0.000 0.439 241 G N 1.297 110.092 108.800 -0.007 0.000 2.594 241 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.243 241 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.243 241 G C -0.293 174.603 174.900 -0.006 0.000 1.229 241 G CA -0.440 44.652 45.100 -0.013 0.000 0.843 241 G HN 0.498 nan 8.290 nan 0.000 0.578 242 D N 1.067 121.448 120.400 -0.031 0.000 2.336 242 D HA 0.284 4.924 4.640 -0.001 0.000 0.249 242 D C 1.313 177.613 176.300 -0.000 0.000 1.213 242 D CA 0.089 54.077 54.000 -0.020 0.000 0.870 242 D CB 1.341 42.105 40.800 -0.059 0.000 1.076 242 D HN 0.275 nan 8.370 nan 0.000 0.483 243 A N 3.139 125.964 122.820 0.008 0.000 2.015 243 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 243 A C 2.193 179.732 177.584 -0.075 0.000 1.163 243 A CA 0.975 53.012 52.037 -0.001 0.000 0.646 243 A CB 0.077 19.090 19.000 0.021 0.000 0.806 243 A HN 0.544 nan 8.150 nan 0.000 0.448 244 S N 0.089 115.748 115.700 -0.069 0.000 2.371 244 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 244 S C 2.201 176.679 174.600 -0.203 0.000 1.029 244 S CA 1.338 59.443 58.200 -0.159 0.000 0.978 244 S CB -0.233 62.943 63.200 -0.040 0.000 0.833 244 S HN 0.623 nan 8.310 nan 0.000 0.466 245 S N 1.894 117.599 115.700 0.007 0.000 2.399 245 S HA 0.013 4.482 4.470 -0.001 0.000 0.231 245 S C 2.166 176.868 174.600 0.170 0.000 1.022 245 S CA 0.849 59.186 58.200 0.228 0.000 0.983 245 S CB -0.396 62.864 63.200 0.100 0.000 0.803 245 S HN 0.595 nan 8.310 nan 0.000 0.480 246 A N 1.892 124.745 122.820 0.054 0.000 2.015 246 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 246 A C 2.319 179.836 177.584 -0.112 0.000 1.163 246 A CA 1.680 53.793 52.037 0.127 0.000 0.646 246 A CB -0.913 18.143 19.000 0.093 0.000 0.806 246 A HN 0.614 nan 8.150 nan 0.000 0.448 247 S N -0.561 114.828 115.700 -0.519 0.000 2.374 247 S HA -0.283 4.187 4.470 -0.001 0.000 0.227 247 S C 1.837 175.998 174.600 -0.733 0.000 1.037 247 S CA 1.737 59.338 58.200 -0.999 0.000 1.024 247 S CB -0.985 61.096 63.200 -1.866 0.000 0.861 247 S HN 0.574 nan 8.310 nan 0.000 0.456 248 Y N 1.359 121.401 120.300 -0.429 0.000 2.165 248 Y HA 0.004 4.554 4.550 -0.001 0.000 0.286 248 Y C 2.233 177.983 175.900 -0.250 0.000 1.155 248 Y CA 1.032 58.893 58.100 -0.398 0.000 1.164 248 Y CB -1.104 37.013 38.460 -0.571 0.000 0.978 248 Y HN 0.264 nan 8.280 nan 0.000 0.513 249 F N -0.894 119.177 119.950 0.203 0.000 2.206 249 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 249 F C 2.133 177.984 175.800 0.085 0.000 1.090 249 F CA 0.711 58.788 58.000 0.129 0.000 1.323 249 F CB -1.202 37.869 39.000 0.119 0.000 1.028 249 F HN -0.019 nan 8.300 nan 0.000 0.492 250 L N -0.378 120.989 121.223 0.240 0.000 2.056 250 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 250 L C 2.718 179.690 176.870 0.171 0.000 1.078 250 L CA 1.120 56.071 54.840 0.186 0.000 0.749 250 L CB -1.042 41.147 42.059 0.216 0.000 0.901 250 L HN 0.142 nan 8.230 nan 0.000 0.433 251 A N 0.180 123.140 122.820 0.233 0.000 1.902 251 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 251 A C 2.549 180.179 177.584 0.076 0.000 1.181 251 A CA 1.637 53.784 52.037 0.184 0.000 0.623 251 A CB -0.677 18.474 19.000 0.252 0.000 0.818 251 A HN 0.390 nan 8.150 nan 0.000 0.443 252 A N -0.110 122.762 122.820 0.087 0.000 1.940 252 A HA 0.095 4.414 4.320 -0.001 0.000 0.219 252 A C 2.468 180.053 177.584 0.002 0.000 1.176 252 A CA 2.224 54.284 52.037 0.038 0.000 0.631 252 A CB -0.921 18.146 19.000 0.112 0.000 0.814 252 A HN 1.063 nan 8.150 nan 0.000 0.446 253 A N -0.391 122.450 122.820 0.036 0.000 1.929 253 A HA 0.264 4.584 4.320 -0.001 0.000 0.216 253 A C 2.455 180.028 177.584 -0.018 0.000 1.176 253 A CA 1.714 53.756 52.037 0.007 0.000 0.628 253 A CB -0.898 18.115 19.000 0.021 0.000 0.816 253 A HN 1.062 nan 8.150 nan 0.000 0.444 254 A N -0.300 122.513 122.820 -0.013 0.000 2.019 254 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 254 A C 2.031 179.587 177.584 -0.046 0.000 1.164 254 A CA 1.552 53.572 52.037 -0.028 0.000 0.644 254 A CB -0.480 18.503 19.000 -0.028 0.000 0.805 254 A HN 0.515 nan 8.150 nan 0.000 0.449 255 I N -2.576 117.940 120.570 -0.090 0.000 2.628 255 I HA 0.047 4.216 4.170 -0.001 0.000 0.255 255 I C 1.711 177.712 176.117 -0.194 0.000 1.119 255 I CA 1.137 62.320 61.300 -0.195 0.000 1.448 255 I CB 0.250 37.990 38.000 -0.433 0.000 1.133 255 I HN 0.063 nan 8.210 nan 0.000 0.438 256 K N 0.638 120.948 120.400 -0.150 0.000 2.644 256 K HA 0.303 4.623 4.320 -0.001 0.000 0.198 256 K C 0.139 176.704 176.600 -0.058 0.000 1.113 256 K CA -0.122 56.098 56.287 -0.112 0.000 1.073 256 K CB 0.741 33.157 32.500 -0.139 0.000 0.811 256 K HN 0.149 nan 8.250 nan 0.000 0.508 257 G N -0.584 108.190 108.800 -0.043 0.000 2.588 257 G HA2 0.521 4.481 3.960 -0.001 0.000 0.281 257 G HA3 0.521 4.481 3.960 -0.001 0.000 0.281 257 G C 0.135 175.022 174.900 -0.023 0.000 1.236 257 G CA 0.018 45.102 45.100 -0.026 0.000 0.969 257 G HN 0.425 nan 8.290 nan 0.000 0.504 258 G N -1.925 106.864 108.800 -0.019 0.000 2.829 258 G HA2 0.193 4.153 3.960 -0.001 0.000 0.628 258 G HA3 0.193 4.153 3.960 -0.001 0.000 0.628 258 G C -0.289 174.599 174.900 -0.020 0.000 1.412 258 G CA 0.002 45.090 45.100 -0.020 0.000 0.864 258 G HN 1.217 nan 8.290 nan 0.000 0.544 259 T N 0.044 114.585 114.554 -0.023 0.000 2.841 259 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 259 T C -0.235 174.449 174.700 -0.027 0.000 0.991 259 T CA -0.352 61.732 62.100 -0.026 0.000 0.966 259 T CB 1.929 70.775 68.868 -0.036 0.000 0.962 259 T HN 1.058 nan 8.240 nan 0.000 0.438 260 V N 3.798 123.704 119.914 -0.013 0.000 2.487 260 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 260 V C -0.094 175.996 176.094 -0.007 0.000 1.028 260 V CA -0.899 61.398 62.300 -0.006 0.000 0.860 260 V CB 1.844 33.693 31.823 0.044 0.000 0.991 260 V HN 0.739 nan 8.190 nan 0.000 0.427 261 K N 4.320 124.699 120.400 -0.035 0.000 2.244 261 K HA 0.765 5.085 4.320 -0.001 0.000 0.260 261 K C -0.914 175.685 176.600 -0.001 0.000 0.951 261 K CA -0.549 55.720 56.287 -0.030 0.000 0.826 261 K CB 1.968 34.391 32.500 -0.128 0.000 1.108 261 K HN 0.601 nan 8.250 nan 0.000 0.433 262 V N 0.614 120.563 119.914 0.060 0.000 2.513 262 V HA 0.603 4.722 4.120 -0.001 0.000 0.299 262 V C -0.260 175.891 176.094 0.095 0.000 1.035 262 V CA -0.601 61.740 62.300 0.069 0.000 0.889 262 V CB 1.064 32.961 31.823 0.123 0.000 0.988 262 V HN 0.900 nan 8.190 nan 0.000 0.440 263 T N 0.486 115.079 114.554 0.065 0.000 2.918 263 T HA 0.825 5.175 4.350 -0.001 0.000 0.286 263 T C 0.892 175.626 174.700 0.056 0.000 1.026 263 T CA 0.087 62.237 62.100 0.085 0.000 1.031 263 T CB 1.392 70.293 68.868 0.056 0.000 1.046 263 T HN 2.374 nan 8.240 nan 0.000 0.479 264 G N 1.210 110.043 108.800 0.056 0.000 2.253 264 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.209 264 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.209 264 G C -0.042 174.876 174.900 0.031 0.000 0.997 264 G CA -0.077 45.039 45.100 0.028 0.000 0.640 264 G HN 1.423 nan 8.290 nan 0.000 0.496 265 I N -2.232 118.369 120.570 0.052 0.000 2.969 265 I HA 0.968 5.137 4.170 -0.001 0.000 0.307 265 I C 0.318 176.479 176.117 0.073 0.000 1.149 265 I CA -0.765 60.571 61.300 0.060 0.000 1.008 265 I CB 2.029 40.071 38.000 0.071 0.000 1.232 265 I HN 0.647 nan 8.210 nan 0.000 0.435 266 G N 2.732 111.591 108.800 0.098 0.000 2.650 266 G HA2 0.284 4.244 3.960 -0.001 0.000 0.310 266 G HA3 0.284 4.244 3.960 -0.001 0.000 0.310 266 G C 0.051 175.083 174.900 0.221 0.000 1.270 266 G CA -0.426 44.745 45.100 0.118 0.000 0.810 266 G HN 0.896 nan 8.290 nan 0.000 0.493 267 R N -0.400 120.210 120.500 0.184 0.000 2.193 267 R HA -0.006 4.334 4.340 -0.001 0.000 0.229 267 R C 1.033 177.297 176.300 -0.061 0.000 1.110 267 R CA 1.843 57.943 56.100 -0.000 0.000 0.988 267 R CB -0.372 29.848 30.300 -0.134 0.000 0.871 267 R HN 0.404 nan 8.270 nan 0.000 0.458 268 N N 0.511 119.204 118.700 -0.011 0.000 2.336 268 N HA 0.042 4.782 4.740 -0.001 0.000 0.189 268 N C -0.512 175.002 175.510 0.007 0.000 1.113 268 N CA -0.057 52.983 53.050 -0.017 0.000 0.858 268 N CB 0.604 39.083 38.487 -0.013 0.000 0.970 268 N HN 0.044 nan 8.380 nan 0.000 0.471 269 S N 1.199 116.919 115.700 0.033 0.000 2.558 269 S HA -0.048 4.422 4.470 -0.001 0.000 0.291 269 S C 1.495 176.113 174.600 0.031 0.000 1.306 269 S CA -0.075 58.151 58.200 0.043 0.000 1.056 269 S CB 0.441 63.685 63.200 0.074 0.000 0.836 269 S HN 0.374 nan 8.310 nan 0.000 0.504 270 M N 1.326 120.947 119.600 0.035 0.000 2.506 270 M HA 0.128 4.607 4.480 -0.001 0.000 0.260 270 M C 0.217 176.519 176.300 0.004 0.000 1.104 270 M CA 0.742 56.061 55.300 0.031 0.000 1.112 270 M CB -0.201 32.434 32.600 0.058 0.000 1.401 270 M HN 0.458 nan 8.290 nan 0.000 0.473 271 Q N 1.568 121.368 119.800 -0.001 0.000 2.304 271 Q HA 0.256 4.595 4.340 -0.001 0.000 0.260 271 Q C 1.231 177.187 176.000 -0.073 0.000 0.965 271 Q CA 0.047 55.818 55.803 -0.055 0.000 0.898 271 Q CB 1.368 30.095 28.738 -0.019 0.000 1.196 271 Q HN 0.528 nan 8.270 nan 0.000 0.402 272 G N 2.574 111.261 108.800 -0.188 0.000 2.443 272 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 272 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 272 G C 0.573 175.443 174.900 -0.051 0.000 1.131 272 G CA 0.315 45.336 45.100 -0.132 0.000 0.775 272 G HN 0.580 nan 8.290 nan 0.000 0.547 273 D N 0.511 120.868 120.400 -0.071 0.000 2.378 273 D HA -0.073 4.566 4.640 -0.001 0.000 0.222 273 D C 2.525 178.888 176.300 0.105 0.000 0.980 273 D CA 0.246 54.250 54.000 0.007 0.000 0.907 273 D CB -0.142 40.637 40.800 -0.035 0.000 0.899 273 D HN 0.637 nan 8.370 nan 0.000 0.527 274 I N -2.300 118.350 120.570 0.134 0.000 3.001 274 I HA -0.046 4.123 4.170 -0.001 0.000 0.268 274 I C 1.560 177.890 176.117 0.354 0.000 1.267 274 I CA 0.556 62.011 61.300 0.257 0.000 1.472 274 I CB -0.038 38.161 38.000 0.331 0.000 1.089 274 I HN -0.218 nan 8.210 nan 0.000 0.468 275 R N 0.653 121.305 120.500 0.253 0.000 2.316 275 R HA -0.039 4.301 4.340 -0.001 0.000 0.202 275 R C 1.823 178.264 176.300 0.236 0.000 1.029 275 R CA 0.705 56.959 56.100 0.256 0.000 1.018 275 R CB -0.813 29.632 30.300 0.242 0.000 0.888 275 R HN 0.490 nan 8.270 nan 0.000 0.471 276 F N 1.711 121.699 119.950 0.063 0.000 2.171 276 F HA -0.153 4.374 4.527 -0.001 0.000 0.300 276 F C 2.138 177.955 175.800 0.029 0.000 1.090 276 F CA 1.189 59.194 58.000 0.007 0.000 1.293 276 F CB -0.151 38.816 39.000 -0.054 0.000 1.013 276 F HN 0.015 nan 8.300 nan 0.000 0.486 277 A N 0.048 122.916 122.820 0.080 0.000 1.972 277 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 277 A C 2.009 179.576 177.584 -0.028 0.000 1.169 277 A CA 1.947 53.942 52.037 -0.069 0.000 0.635 277 A CB -0.951 17.948 19.000 -0.169 0.000 0.810 277 A HN 0.497 nan 8.150 nan 0.000 0.446 278 D N -0.253 120.217 120.400 0.116 0.000 2.178 278 D HA -0.082 4.557 4.640 -0.001 0.000 0.202 278 D C 2.012 178.307 176.300 -0.008 0.000 0.974 278 D CA 1.370 55.435 54.000 0.108 0.000 0.841 278 D CB -0.133 40.756 40.800 0.149 0.000 0.953 278 D HN 0.294 nan 8.370 nan 0.000 0.478 279 V N 1.447 121.302 119.914 -0.098 0.000 2.379 279 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 279 V C 2.686 178.653 176.094 -0.212 0.000 1.044 279 V CA 0.950 63.162 62.300 -0.147 0.000 1.036 279 V CB -0.443 31.256 31.823 -0.207 0.000 0.664 279 V HN 0.167 nan 8.190 nan 0.000 0.453 280 L N -0.070 120.938 121.223 -0.358 0.000 2.079 280 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 280 L C 2.588 179.379 176.870 -0.132 0.000 1.081 280 L CA 1.957 56.631 54.840 -0.277 0.000 0.752 280 L CB -0.544 41.318 42.059 -0.329 0.000 0.896 280 L HN 0.440 nan 8.230 nan 0.000 0.433 281 E N 0.577 120.722 120.200 -0.091 0.000 2.072 281 E HA -0.270 4.080 4.350 -0.001 0.000 0.191 281 E C 2.239 178.826 176.600 -0.022 0.000 0.985 281 E CA 1.102 57.484 56.400 -0.029 0.000 0.801 281 E CB 0.099 29.814 29.700 0.025 0.000 0.750 281 E HN 0.280 nan 8.360 nan 0.000 0.452 282 K N 0.019 120.403 120.400 -0.027 0.000 2.147 282 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 282 K C 1.936 178.523 176.600 -0.022 0.000 1.049 282 K CA 1.270 57.546 56.287 -0.017 0.000 0.936 282 K CB 0.013 32.505 32.500 -0.014 0.000 0.722 282 K HN 0.204 nan 8.250 nan 0.000 0.446 283 M N -1.171 118.406 119.600 -0.039 0.000 2.562 283 M HA 0.035 4.515 4.480 -0.001 0.000 0.257 283 M C 1.005 177.294 176.300 -0.018 0.000 1.099 283 M CA 1.144 56.427 55.300 -0.029 0.000 1.099 283 M CB 0.735 33.310 32.600 -0.042 0.000 1.427 283 M HN 0.492 nan 8.290 nan 0.000 0.489 284 G N -0.140 108.647 108.800 -0.020 0.000 2.227 284 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.168 284 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.168 284 G C 0.084 174.975 174.900 -0.015 0.000 1.006 284 G CA -0.208 44.886 45.100 -0.011 0.000 0.684 284 G HN 0.606 nan 8.290 nan 0.000 0.489 285 A N -0.014 122.789 122.820 -0.028 0.000 2.272 285 A HA 0.810 5.129 4.320 -0.001 0.000 0.275 285 A C 0.459 178.028 177.584 -0.025 0.000 1.096 285 A CA 0.675 52.693 52.037 -0.031 0.000 0.822 285 A CB 0.642 19.611 19.000 -0.052 0.000 1.088 285 A HN 0.629 nan 8.150 nan 0.000 0.495 286 T N 1.889 116.430 114.554 -0.022 0.000 2.794 286 T HA 0.530 4.880 4.350 -0.001 0.000 0.280 286 T C -0.356 174.323 174.700 -0.035 0.000 0.987 286 T CA -0.075 62.017 62.100 -0.012 0.000 0.993 286 T CB 0.432 69.299 68.868 -0.003 0.000 0.939 286 T HN 0.364 nan 8.240 nan 0.000 0.449 287 I N 2.149 122.698 120.570 -0.035 0.000 2.474 287 I HA 0.427 4.596 4.170 -0.001 0.000 0.294 287 I C -0.243 175.814 176.117 -0.101 0.000 1.005 287 I CA -0.704 60.519 61.300 -0.129 0.000 1.113 287 I CB 1.605 39.489 38.000 -0.194 0.000 1.289 287 I HN 0.644 nan 8.210 nan 0.000 0.436 288 C N 5.028 124.236 119.300 -0.153 0.000 2.408 288 C HA 0.557 5.016 4.460 -0.001 0.000 0.321 288 C C -0.640 174.269 174.990 -0.134 0.000 1.245 288 C CA -0.674 58.346 59.018 0.002 0.000 1.523 288 C CB 0.890 28.716 27.740 0.145 0.000 2.178 288 C HN 0.721 nan 8.230 nan 0.000 0.488 289 W N 1.862 123.148 121.300 -0.023 0.000 2.573 289 W HA 0.625 5.285 4.660 -0.001 0.000 0.326 289 W C 0.448 176.688 176.519 -0.466 0.000 1.049 289 W CA 0.029 57.253 57.345 -0.201 0.000 1.220 289 W CB 1.572 30.959 29.460 -0.123 0.000 1.373 289 W HN 0.958 nan 8.180 nan 0.000 0.507 290 G N 0.782 109.182 108.800 -0.667 0.000 3.015 290 G HA2 0.204 4.164 3.960 -0.001 0.000 0.281 290 G HA3 0.204 4.164 3.960 -0.001 0.000 0.281 290 G C -0.630 174.059 174.900 -0.352 0.000 1.386 290 G CA -0.473 44.101 45.100 -0.877 0.000 0.959 290 G HN 0.412 nan 8.290 nan 0.000 0.522 291 D N -1.544 118.743 120.400 -0.188 0.000 2.149 291 D HA -0.026 4.614 4.640 -0.001 0.000 0.201 291 D C 0.720 176.998 176.300 -0.036 0.000 0.972 291 D CA 1.162 55.124 54.000 -0.063 0.000 0.835 291 D CB 0.397 41.188 40.800 -0.014 0.000 0.966 291 D HN 0.277 nan 8.370 nan 0.000 0.476 292 D N -1.493 118.900 120.400 -0.013 0.000 2.650 292 D HA 0.116 4.756 4.640 -0.001 0.000 0.265 292 D C -1.327 175.055 176.300 0.138 0.000 1.339 292 D CA -0.461 53.572 54.000 0.055 0.000 0.816 292 D CB 0.111 40.955 40.800 0.073 0.000 1.091 292 D HN 0.247 nan 8.370 nan 0.000 0.483 293 Y N -1.603 118.727 120.300 0.048 0.000 2.641 293 Y HA 0.576 5.126 4.550 -0.001 0.000 0.333 293 Y C -1.956 173.947 175.900 0.006 0.000 1.174 293 Y CA -1.494 56.618 58.100 0.020 0.000 1.057 293 Y CB 0.832 39.293 38.460 0.001 0.000 1.322 293 Y HN -0.197 nan 8.280 nan 0.000 0.457 294 I N 2.471 123.138 120.570 0.162 0.000 2.619 294 I HA 0.576 4.746 4.170 -0.001 0.000 0.292 294 I C -0.759 175.401 176.117 0.072 0.000 1.100 294 I CA -0.863 60.388 61.300 -0.082 0.000 1.043 294 I CB 2.298 40.114 38.000 -0.307 0.000 1.239 294 I HN 0.722 nan 8.210 nan 0.000 0.420 295 S N 4.137 119.848 115.700 0.018 0.000 2.568 295 S HA 0.668 5.137 4.470 -0.001 0.000 0.293 295 S C -1.447 173.108 174.600 -0.075 0.000 1.089 295 S CA -0.437 57.769 58.200 0.010 0.000 0.945 295 S CB 1.830 65.055 63.200 0.042 0.000 1.077 295 S HN 0.756 nan 8.310 nan 0.000 0.485 296 C N 3.161 122.435 119.300 -0.044 0.000 2.482 296 C HA 0.843 5.303 4.460 -0.001 0.000 0.317 296 C C -0.501 174.473 174.990 -0.028 0.000 1.197 296 C CA -0.058 58.931 59.018 -0.050 0.000 1.432 296 C CB 0.450 28.170 27.740 -0.033 0.000 2.062 296 C HN 0.887 nan 8.230 nan 0.000 0.471 297 T N 4.478 119.015 114.554 -0.029 0.000 2.841 297 T HA 0.442 4.791 4.350 -0.001 0.000 0.283 297 T C -0.382 174.306 174.700 -0.020 0.000 1.000 297 T CA -0.425 61.663 62.100 -0.021 0.000 0.977 297 T CB 1.200 70.058 68.868 -0.016 0.000 0.979 297 T HN 0.822 nan 8.240 nan 0.000 0.446 298 R N 1.759 122.248 120.500 -0.019 0.000 2.537 298 R HA 0.387 4.726 4.340 -0.001 0.000 0.281 298 R C 0.808 177.100 176.300 -0.013 0.000 0.988 298 R CA 0.826 56.915 56.100 -0.019 0.000 1.077 298 R CB -0.289 29.999 30.300 -0.020 0.000 0.932 298 R HN 0.842 nan 8.270 nan 0.000 0.409 299 G N 3.405 112.198 108.800 -0.011 0.000 2.581 299 G HA2 0.214 4.174 3.960 -0.001 0.000 0.194 299 G HA3 0.214 4.174 3.960 -0.001 0.000 0.194 299 G C -0.771 174.128 174.900 -0.001 0.000 1.814 299 G CA 0.225 45.322 45.100 -0.005 0.000 0.745 299 G HN 0.703 nan 8.290 nan 0.000 0.802 300 E N -1.297 118.904 120.200 0.001 0.000 2.450 300 E HA 0.722 5.072 4.350 -0.001 0.000 0.272 300 E C -2.043 174.562 176.600 0.009 0.000 0.967 300 E CA -0.919 55.486 56.400 0.008 0.000 0.818 300 E CB 2.393 32.099 29.700 0.010 0.000 1.401 300 E HN 0.251 nan 8.360 nan 0.000 0.450 301 L N 1.823 123.059 121.223 0.022 0.000 2.504 301 L HA 0.429 4.768 4.340 -0.001 0.000 0.265 301 L C -1.771 175.118 176.870 0.031 0.000 0.975 301 L CA -0.346 54.510 54.840 0.028 0.000 0.864 301 L CB 1.372 43.462 42.059 0.052 0.000 1.212 301 L HN 0.503 nan 8.230 nan 0.000 0.416 302 N N 2.737 121.447 118.700 0.018 0.000 2.361 302 N HA 0.686 5.425 4.740 -0.001 0.000 0.302 302 N C -0.240 175.278 175.510 0.013 0.000 1.074 302 N CA -0.480 52.579 53.050 0.016 0.000 0.850 302 N CB 2.280 40.773 38.487 0.009 0.000 1.228 302 N HN 0.649 nan 8.380 nan 0.000 0.491 303 A N 1.678 124.507 122.820 0.015 0.000 2.466 303 A HA 0.430 4.750 4.320 -0.001 0.000 0.238 303 A C 0.465 178.053 177.584 0.007 0.000 1.074 303 A CA 0.010 52.055 52.037 0.013 0.000 0.774 303 A CB -0.198 18.809 19.000 0.012 0.000 1.015 303 A HN 0.725 nan 8.150 nan 0.000 0.498 304 I N -2.032 118.542 120.570 0.007 0.000 3.042 304 I HA 0.718 4.887 4.170 -0.001 0.000 0.310 304 I C -1.219 174.900 176.117 0.003 0.000 1.117 304 I CA -0.965 60.337 61.300 0.003 0.000 1.003 304 I CB 2.540 40.541 38.000 0.001 0.000 1.228 304 I HN 0.440 nan 8.210 nan 0.000 0.443 305 D N 5.533 125.931 120.400 -0.002 0.000 2.421 305 D HA 0.579 5.218 4.640 -0.001 0.000 0.254 305 D C -1.074 175.222 176.300 -0.007 0.000 1.238 305 D CA -0.268 53.726 54.000 -0.010 0.000 0.919 305 D CB 1.168 41.954 40.800 -0.023 0.000 1.152 305 D HN 0.777 nan 8.370 nan 0.000 0.552 306 M N 0.935 120.537 119.600 0.004 0.000 2.569 306 M HA 0.459 4.939 4.480 -0.001 0.000 0.279 306 M C -1.113 175.206 176.300 0.031 0.000 1.253 306 M CA -1.048 54.263 55.300 0.019 0.000 0.867 306 M CB 2.162 34.787 32.600 0.041 0.000 1.727 306 M HN -0.091 nan 8.290 nan 0.000 0.467 307 D N 2.454 122.880 120.400 0.044 0.000 2.371 307 D HA 0.228 4.868 4.640 -0.001 0.000 0.256 307 D C -0.137 176.256 176.300 0.154 0.000 1.193 307 D CA 0.044 54.081 54.000 0.061 0.000 0.881 307 D CB 0.948 41.773 40.800 0.042 0.000 1.143 307 D HN 0.654 nan 8.370 nan 0.000 0.473 308 M N 3.331 122.992 119.600 0.102 0.000 2.484 308 M HA 0.018 4.498 4.480 -0.001 0.000 0.307 308 M C 1.369 177.713 176.300 0.073 0.000 1.149 308 M CA -0.242 55.108 55.300 0.083 0.000 0.972 308 M CB -0.703 31.907 32.600 0.017 0.000 1.400 308 M HN 0.468 nan 8.290 nan 0.000 0.508 309 N N 1.639 120.431 118.700 0.154 0.000 2.272 309 N HA -0.208 4.532 4.740 -0.001 0.000 0.185 309 N C 1.438 177.054 175.510 0.176 0.000 1.014 309 N CA 1.295 54.427 53.050 0.138 0.000 0.870 309 N CB 0.050 38.610 38.487 0.122 0.000 0.975 309 N HN 0.539 nan 8.380 nan 0.000 0.433 310 H N 0.068 119.176 119.070 0.063 0.000 2.548 310 H HA 0.045 4.600 4.556 -0.001 0.000 0.268 310 H C 1.041 176.417 175.328 0.081 0.000 0.975 310 H CA 0.387 56.468 56.048 0.055 0.000 1.195 310 H CB -0.244 29.529 29.762 0.017 0.000 1.397 310 H HN 0.354 nan 8.280 nan 0.000 0.572 311 I N -1.644 118.760 120.570 -0.278 0.000 2.908 311 I HA 0.279 4.449 4.170 -0.001 0.000 0.319 311 I C -2.306 173.841 176.117 0.050 0.000 1.471 311 I CA -1.992 59.228 61.300 -0.132 0.000 0.809 311 I CB 1.723 39.579 38.000 -0.240 0.000 2.186 311 I HN -0.267 nan 8.210 nan 0.000 0.607 312 P HA -0.173 nan 4.420 nan 0.000 0.216 312 P C 0.556 178.023 177.300 0.279 0.000 1.150 312 P CA 1.552 64.845 63.100 0.321 0.000 0.843 312 P CB 0.431 32.302 31.700 0.285 0.000 0.787 313 D N 0.195 120.661 120.400 0.111 0.000 2.106 313 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 313 D C 2.262 178.491 176.300 -0.118 0.000 0.977 313 D CA 1.606 55.577 54.000 -0.049 0.000 0.844 313 D CB -1.100 39.684 40.800 -0.026 0.000 1.002 313 D HN 0.066 nan 8.370 nan 0.000 0.461 314 A N 0.928 123.670 122.820 -0.129 0.000 2.070 314 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 314 A C 2.198 179.733 177.584 -0.082 0.000 1.159 314 A CA 1.891 53.734 52.037 -0.324 0.000 0.656 314 A CB -0.626 18.160 19.000 -0.357 0.000 0.800 314 A HN 0.221 nan 8.150 nan 0.000 0.453 315 A N -0.405 122.489 122.820 0.124 0.000 2.019 315 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 315 A C 2.137 179.917 177.584 0.327 0.000 1.164 315 A CA 1.656 53.860 52.037 0.278 0.000 0.644 315 A CB -0.553 18.645 19.000 0.330 0.000 0.805 315 A HN 0.565 nan 8.150 nan 0.000 0.449 316 M N -0.822 118.865 119.600 0.144 0.000 2.213 316 M HA -0.124 4.356 4.480 -0.001 0.000 0.263 316 M C 2.068 178.357 176.300 -0.017 0.000 1.062 316 M CA 1.834 57.092 55.300 -0.070 0.000 1.105 316 M CB -0.674 31.662 32.600 -0.441 0.000 1.385 316 M HN 0.402 nan 8.290 nan 0.000 0.417 317 T N 0.985 115.502 114.554 -0.062 0.000 2.833 317 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 317 T C 1.769 176.549 174.700 0.135 0.000 1.054 317 T CA 0.938 63.008 62.100 -0.050 0.000 1.135 317 T CB -0.115 68.514 68.868 -0.398 0.000 0.869 317 T HN 0.225 nan 8.240 nan 0.000 0.466 318 I N 1.688 122.407 120.570 0.248 0.000 2.394 318 I HA -0.061 4.109 4.170 -0.001 0.000 0.251 318 I C 2.883 179.078 176.117 0.129 0.000 1.136 318 I CA 0.774 62.196 61.300 0.203 0.000 1.425 318 I CB -1.576 36.532 38.000 0.180 0.000 1.079 318 I HN 0.184 nan 8.210 nan 0.000 0.425 319 A N 1.174 124.077 122.820 0.139 0.000 1.940 319 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 319 A C 2.400 179.979 177.584 -0.008 0.000 1.176 319 A CA 2.585 54.684 52.037 0.105 0.000 0.631 319 A CB -1.004 18.115 19.000 0.199 0.000 0.814 319 A HN 0.544 nan 8.150 nan 0.000 0.446 320 T N -2.978 111.523 114.554 -0.088 0.000 3.035 320 T HA 0.324 4.674 4.350 -0.001 0.000 0.259 320 T C 1.908 176.624 174.700 0.025 0.000 1.078 320 T CA 1.067 63.055 62.100 -0.187 0.000 1.132 320 T CB -0.317 68.295 68.868 -0.428 0.000 0.900 320 T HN 0.503 nan 8.240 nan 0.000 0.480 321 A N 1.799 124.685 122.820 0.111 0.000 2.019 321 A HA 0.371 4.690 4.320 -0.001 0.000 0.219 321 A C 2.706 180.411 177.584 0.201 0.000 1.164 321 A CA 1.483 53.657 52.037 0.228 0.000 0.644 321 A CB -1.243 17.855 19.000 0.164 0.000 0.805 321 A HN 0.708 nan 8.150 nan 0.000 0.449 322 A N -0.168 122.705 122.820 0.088 0.000 2.076 322 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 322 A C 1.990 179.563 177.584 -0.019 0.000 1.160 322 A CA 1.331 53.394 52.037 0.043 0.000 0.653 322 A CB -0.583 18.435 19.000 0.030 0.000 0.801 322 A HN 0.507 nan 8.150 nan 0.000 0.455 323 L N -2.291 118.863 121.223 -0.116 0.000 2.265 323 L HA -0.116 4.224 4.340 -0.001 0.000 0.215 323 L C 1.641 178.233 176.870 -0.465 0.000 1.117 323 L CA 0.979 55.613 54.840 -0.344 0.000 0.782 323 L CB -0.339 41.372 42.059 -0.580 0.000 0.914 323 L HN 0.458 nan 8.230 nan 0.000 0.441 324 F N -0.543 119.408 119.950 0.002 0.000 2.695 324 F HA 0.317 4.843 4.527 -0.001 0.000 0.303 324 F C 1.328 177.132 175.800 0.006 0.000 1.091 324 F CA -0.412 57.592 58.000 0.007 0.000 1.300 324 F CB -0.041 38.964 39.000 0.009 0.000 1.071 324 F HN -0.119 nan 8.300 nan 0.000 0.578 325 A N 0.863 123.758 122.820 0.124 0.000 2.286 325 A HA 0.373 4.693 4.320 -0.001 0.000 0.286 325 A C 0.062 177.673 177.584 0.045 0.000 1.097 325 A CA -0.614 51.471 52.037 0.080 0.000 0.821 325 A CB 0.473 19.509 19.000 0.059 0.000 1.076 325 A HN 0.162 nan 8.150 nan 0.000 0.490 326 K N 0.972 121.395 120.400 0.038 0.000 2.285 326 K HA 0.481 4.801 4.320 -0.001 0.000 0.286 326 K C 0.397 177.007 176.600 0.017 0.000 1.072 326 K CA 0.905 57.207 56.287 0.025 0.000 0.913 326 K CB -0.057 32.458 32.500 0.024 0.000 1.067 326 K HN 1.655 nan 8.250 nan 0.000 0.479 327 G N 1.963 110.770 108.800 0.012 0.000 2.498 327 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.651 327 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.651 327 G C -0.952 173.952 174.900 0.008 0.000 1.284 327 G CA -0.943 44.162 45.100 0.009 0.000 0.950 327 G HN 0.488 nan 8.290 nan 0.000 0.511 328 T N 1.443 116.002 114.554 0.008 0.000 2.767 328 T HA 0.636 4.985 4.350 -0.001 0.000 0.288 328 T C 0.331 175.039 174.700 0.012 0.000 0.963 328 T CA 0.282 62.388 62.100 0.011 0.000 1.019 328 T CB 1.294 70.169 68.868 0.011 0.000 0.923 328 T HN 0.711 nan 8.240 nan 0.000 0.468 329 T N 3.543 118.109 114.554 0.019 0.000 2.829 329 T HA 0.532 4.882 4.350 -0.001 0.000 0.282 329 T C -0.013 174.705 174.700 0.030 0.000 0.990 329 T CA -0.480 61.633 62.100 0.023 0.000 1.028 329 T CB 0.993 69.879 68.868 0.030 0.000 0.951 329 T HN 0.512 nan 8.240 nan 0.000 0.460 330 T N 3.989 118.556 114.554 0.021 0.000 2.841 330 T HA 0.533 4.883 4.350 -0.001 0.000 0.285 330 T C -0.591 174.117 174.700 0.015 0.000 0.991 330 T CA -0.623 61.492 62.100 0.025 0.000 0.966 330 T CB 0.640 69.500 68.868 -0.012 0.000 0.962 330 T HN 0.334 nan 8.240 nan 0.000 0.438 331 L N 3.897 125.129 121.223 0.015 0.000 2.305 331 L HA 0.618 4.957 4.340 -0.001 0.000 0.284 331 L C 0.352 177.193 176.870 -0.049 0.000 1.013 331 L CA -0.862 53.959 54.840 -0.031 0.000 0.819 331 L CB 1.431 43.447 42.059 -0.072 0.000 1.227 331 L HN 0.388 nan 8.230 nan 0.000 0.417 332 R N 1.709 122.186 120.500 -0.038 0.000 2.828 332 R HA 0.384 4.723 4.340 -0.001 0.000 0.264 332 R C 0.022 176.300 176.300 -0.036 0.000 1.022 332 R CA -1.087 55.005 56.100 -0.013 0.000 1.021 332 R CB 0.853 31.139 30.300 -0.025 0.000 1.163 332 R HN 0.590 nan 8.270 nan 0.000 0.494 333 N N 1.221 119.919 118.700 -0.003 0.000 2.738 333 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 333 N C -0.587 174.895 175.510 -0.048 0.000 1.047 333 N CA 0.685 53.739 53.050 0.007 0.000 0.707 333 N CB -0.845 37.659 38.487 0.028 0.000 0.937 333 N HN 0.637 nan 8.380 nan 0.000 0.545 334 I N -3.219 117.252 120.570 -0.165 0.000 3.326 334 I HA 0.218 4.387 4.170 -0.001 0.000 0.336 334 I C 1.369 177.314 176.117 -0.287 0.000 1.543 334 I CA -0.907 60.183 61.300 -0.351 0.000 1.013 334 I CB -0.240 37.193 38.000 -0.945 0.000 1.468 334 I HN 0.081 nan 8.210 nan 0.000 0.515 335 Y N 4.153 124.342 120.300 -0.184 0.000 2.151 335 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 335 Y C 2.321 178.188 175.900 -0.054 0.000 1.166 335 Y CA 2.507 60.505 58.100 -0.170 0.000 1.163 335 Y CB -0.216 38.166 38.460 -0.129 0.000 0.974 335 Y HN 0.639 nan 8.280 nan 0.000 0.511 336 N N -0.955 117.653 118.700 -0.152 0.000 2.609 336 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 336 N C 1.093 176.570 175.510 -0.056 0.000 1.157 336 N CA 1.054 53.988 53.050 -0.193 0.000 0.918 336 N CB -1.344 37.153 38.487 0.016 0.000 0.978 336 N HN 0.428 nan 8.380 nan 0.000 0.448 337 W N 1.517 122.667 121.300 -0.249 0.000 2.364 337 W HA 0.062 4.721 4.660 -0.001 0.000 0.281 337 W C 1.921 178.303 176.519 -0.230 0.000 1.219 337 W CA 0.509 57.740 57.345 -0.190 0.000 1.220 337 W CB -0.284 29.085 29.460 -0.151 0.000 1.127 337 W HN 0.212 nan 8.180 nan 0.000 0.556 338 R N -0.151 120.267 120.500 -0.136 0.000 2.237 338 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 338 R C 1.248 177.463 176.300 -0.141 0.000 1.080 338 R CA 1.439 57.423 56.100 -0.193 0.000 0.995 338 R CB -0.474 29.590 30.300 -0.393 0.000 0.875 338 R HN 0.189 nan 8.270 nan 0.000 0.462 339 V N -2.472 117.360 119.914 -0.137 0.000 3.006 339 V HA 0.292 4.412 4.120 -0.001 0.000 0.357 339 V C 0.373 176.449 176.094 -0.030 0.000 1.377 339 V CA -0.425 61.847 62.300 -0.048 0.000 1.198 339 V CB -0.101 31.719 31.823 -0.006 0.000 1.216 339 V HN -0.015 nan 8.190 nan 0.000 0.520 340 K N 0.314 120.685 120.400 -0.048 0.000 2.443 340 K HA 0.465 4.785 4.320 -0.001 0.000 0.284 340 K C 1.056 177.635 176.600 -0.034 0.000 0.992 340 K CA -0.293 55.963 56.287 -0.052 0.000 1.292 340 K CB 0.470 32.919 32.500 -0.085 0.000 1.705 340 K HN 0.009 nan 8.250 nan 0.000 0.778 341 E N 0.347 120.530 120.200 -0.028 0.000 2.187 341 E HA -0.155 4.194 4.350 -0.001 0.000 0.199 341 E C 0.504 177.111 176.600 0.012 0.000 1.004 341 E CA 1.333 57.740 56.400 0.011 0.000 0.813 341 E CB 0.077 29.818 29.700 0.068 0.000 0.736 341 E HN 0.342 nan 8.360 nan 0.000 0.468 342 T N -1.762 112.779 114.554 -0.023 0.000 2.731 342 T HA 0.112 4.461 4.350 -0.001 0.000 0.300 342 T C -1.962 172.710 174.700 -0.047 0.000 1.283 342 T CA -0.876 61.220 62.100 -0.007 0.000 1.005 342 T CB 1.260 70.137 68.868 0.015 0.000 1.420 342 T HN -0.112 nan 8.240 nan 0.000 0.503 343 D N 1.116 121.501 120.400 -0.025 0.000 2.374 343 D HA 0.247 4.887 4.640 -0.001 0.000 0.240 343 D C 1.153 177.435 176.300 -0.030 0.000 1.229 343 D CA -0.080 53.912 54.000 -0.013 0.000 0.895 343 D CB 0.646 41.457 40.800 0.018 0.000 1.046 343 D HN 0.428 nan 8.370 nan 0.000 0.498 344 R N 2.660 123.130 120.500 -0.051 0.000 2.148 344 R HA -0.004 4.336 4.340 -0.001 0.000 0.227 344 R C 1.961 178.339 176.300 0.131 0.000 1.103 344 R CA 0.633 56.661 56.100 -0.121 0.000 0.983 344 R CB 0.189 30.235 30.300 -0.424 0.000 0.874 344 R HN 0.473 nan 8.270 nan 0.000 0.451 345 L N -0.641 120.761 121.223 0.298 0.000 2.072 345 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 345 L C 2.152 179.098 176.870 0.127 0.000 1.079 345 L CA 1.025 56.031 54.840 0.277 0.000 0.752 345 L CB -0.305 41.819 42.059 0.109 0.000 0.906 345 L HN 0.140 nan 8.230 nan 0.000 0.436 346 F N 0.626 120.556 119.950 -0.034 0.000 2.146 346 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 346 F C 2.371 178.088 175.800 -0.139 0.000 1.096 346 F CA 1.235 59.197 58.000 -0.063 0.000 1.275 346 F CB -0.311 38.653 39.000 -0.060 0.000 1.008 346 F HN -0.011 nan 8.300 nan 0.000 0.480 347 A N 0.399 123.011 122.820 -0.348 0.000 1.858 347 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 347 A C 2.212 179.538 177.584 -0.429 0.000 1.190 347 A CA 1.980 53.549 52.037 -0.780 0.000 0.617 347 A CB -1.002 17.310 19.000 -1.146 0.000 0.827 347 A HN 0.509 nan 8.150 nan 0.000 0.443 348 M N 0.377 119.867 119.600 -0.183 0.000 2.086 348 M HA -0.048 4.432 4.480 -0.001 0.000 0.261 348 M C 2.139 178.465 176.300 0.043 0.000 1.067 348 M CA 1.827 57.155 55.300 0.046 0.000 1.116 348 M CB -0.717 31.978 32.600 0.159 0.000 1.348 348 M HN 0.377 nan 8.290 nan 0.000 0.407 349 A N -1.190 121.604 122.820 -0.043 0.000 1.877 349 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 349 A C 2.219 179.725 177.584 -0.130 0.000 1.186 349 A CA 2.381 54.383 52.037 -0.059 0.000 0.620 349 A CB -1.461 17.491 19.000 -0.081 0.000 0.822 349 A HN 0.575 nan 8.150 nan 0.000 0.443 350 T N 0.126 114.497 114.554 -0.305 0.000 2.684 350 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 350 T C 1.787 176.379 174.700 -0.181 0.000 1.036 350 T CA 1.609 63.523 62.100 -0.310 0.000 1.148 350 T CB -0.240 68.316 68.868 -0.521 0.000 0.863 350 T HN 0.502 nan 8.240 nan 0.000 0.436 351 E N 0.976 121.056 120.200 -0.200 0.000 2.158 351 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 351 E C 2.339 178.907 176.600 -0.053 0.000 0.982 351 E CA 0.377 56.594 56.400 -0.305 0.000 0.823 351 E CB -0.429 28.756 29.700 -0.857 0.000 0.766 351 E HN 0.452 nan 8.360 nan 0.000 0.468 352 L N 0.504 121.839 121.223 0.186 0.000 2.083 352 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 352 L C 2.580 179.499 176.870 0.082 0.000 1.083 352 L CA 1.129 56.114 54.840 0.243 0.000 0.752 352 L CB -0.266 41.894 42.059 0.168 0.000 0.899 352 L HN 0.040 nan 8.230 nan 0.000 0.433 353 R N 0.011 120.523 120.500 0.020 0.000 2.152 353 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 353 R C 2.197 178.490 176.300 -0.012 0.000 1.117 353 R CA 1.010 57.107 56.100 -0.004 0.000 0.981 353 R CB -0.170 30.116 30.300 -0.024 0.000 0.870 353 R HN 0.356 nan 8.270 nan 0.000 0.451 354 K N 0.470 120.852 120.400 -0.031 0.000 2.211 354 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 354 K C 1.757 178.337 176.600 -0.034 0.000 1.050 354 K CA 1.388 57.646 56.287 -0.048 0.000 0.945 354 K CB 0.134 32.573 32.500 -0.100 0.000 0.732 354 K HN 0.173 nan 8.250 nan 0.000 0.451 355 V N -3.455 116.457 119.914 -0.004 0.000 3.633 355 V HA 0.358 4.478 4.120 -0.001 0.000 0.283 355 V C 0.934 177.023 176.094 -0.008 0.000 1.305 355 V CA 0.537 62.835 62.300 -0.004 0.000 1.153 355 V CB -0.054 31.786 31.823 0.027 0.000 0.950 355 V HN 0.394 nan 8.190 nan 0.000 0.432 356 G N -0.484 108.313 108.800 -0.005 0.000 2.211 356 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.201 356 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.201 356 G C 0.426 175.318 174.900 -0.013 0.000 0.997 356 G CA 0.028 45.123 45.100 -0.009 0.000 0.652 356 G HN 1.474 nan 8.290 nan 0.000 0.500 357 A N 0.191 123.003 122.820 -0.013 0.000 2.386 357 A HA 0.634 4.954 4.320 -0.001 0.000 0.248 357 A C 0.366 177.950 177.584 -0.001 0.000 1.082 357 A CA 0.670 52.699 52.037 -0.014 0.000 0.789 357 A CB 0.497 19.489 19.000 -0.013 0.000 1.025 357 A HN 0.642 nan 8.150 nan 0.000 0.490 358 E N 0.969 121.170 120.200 0.002 0.000 2.174 358 E HA 0.522 4.871 4.350 -0.001 0.000 0.282 358 E C -1.481 175.129 176.600 0.017 0.000 0.992 358 E CA -0.399 56.006 56.400 0.010 0.000 0.803 358 E CB 0.923 30.629 29.700 0.011 0.000 1.090 358 E HN 0.360 nan 8.360 nan 0.000 0.396 359 V N 4.475 124.400 119.914 0.019 0.000 2.638 359 V HA 0.245 4.365 4.120 -0.001 0.000 0.306 359 V C -0.501 175.610 176.094 0.029 0.000 1.052 359 V CA -0.864 61.452 62.300 0.026 0.000 0.885 359 V CB 1.718 33.553 31.823 0.020 0.000 0.999 359 V HN 0.758 nan 8.190 nan 0.000 0.424 360 E N 3.583 123.811 120.200 0.047 0.000 2.109 360 E HA 0.270 4.620 4.350 -0.001 0.000 0.278 360 E C -0.407 176.187 176.600 -0.009 0.000 0.954 360 E CA -0.410 56.019 56.400 0.049 0.000 0.779 360 E CB 1.065 30.838 29.700 0.122 0.000 1.093 360 E HN 0.783 nan 8.360 nan 0.000 0.401 361 E N 4.156 124.327 120.200 -0.048 0.000 2.001 361 E HA 0.244 4.593 4.350 -0.001 0.000 0.279 361 E C -0.272 176.177 176.600 -0.253 0.000 1.045 361 E CA -0.445 55.889 56.400 -0.110 0.000 0.833 361 E CB 0.514 30.198 29.700 -0.027 0.000 1.077 361 E HN 0.672 nan 8.360 nan 0.000 0.397 362 G N 2.084 110.494 108.800 -0.649 0.000 2.580 362 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.278 362 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.278 362 G C 0.501 175.083 174.900 -0.530 0.000 1.212 362 G CA -0.261 44.156 45.100 -1.138 0.000 0.939 362 G HN 0.779 nan 8.290 nan 0.000 0.513 363 H N -0.510 118.357 119.070 -0.338 0.000 2.387 363 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 363 H C 1.009 176.345 175.328 0.013 0.000 1.090 363 H CA 2.180 58.189 56.048 -0.065 0.000 1.332 363 H CB 0.394 30.174 29.762 0.031 0.000 1.386 363 H HN 0.498 nan 8.280 nan 0.000 0.516 364 D N -1.749 118.569 120.400 -0.137 0.000 2.692 364 D HA 0.091 4.730 4.640 -0.001 0.000 0.290 364 D C -0.650 175.632 176.300 -0.030 0.000 1.455 364 D CA -0.513 53.435 54.000 -0.086 0.000 0.796 364 D CB -0.997 39.843 40.800 0.066 0.000 1.131 364 D HN 0.496 nan 8.370 nan 0.000 0.467 365 Y N -1.856 118.362 120.300 -0.136 0.000 2.689 365 Y HA 0.689 5.239 4.550 -0.001 0.000 0.333 365 Y C -2.024 173.789 175.900 -0.145 0.000 1.208 365 Y CA -1.782 56.214 58.100 -0.173 0.000 1.055 365 Y CB 1.275 39.681 38.460 -0.090 0.000 1.304 365 Y HN -0.066 nan 8.280 nan 0.000 0.455 366 I N 2.075 122.678 120.570 0.055 0.000 2.656 366 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 366 I C -1.489 174.722 176.117 0.157 0.000 1.144 366 I CA -1.005 60.312 61.300 0.029 0.000 1.038 366 I CB 1.813 39.796 38.000 -0.027 0.000 1.244 366 I HN 0.889 nan 8.210 nan 0.000 0.420 367 R N 8.171 128.771 120.500 0.165 0.000 2.437 367 R HA 0.685 5.024 4.340 -0.001 0.000 0.310 367 R C -1.928 174.418 176.300 0.077 0.000 0.955 367 R CA -0.547 55.631 56.100 0.130 0.000 0.851 367 R CB 1.292 31.687 30.300 0.158 0.000 1.161 367 R HN 0.640 nan 8.270 nan 0.000 0.446 368 I N 3.394 123.997 120.570 0.055 0.000 2.418 368 I HA 0.245 4.415 4.170 -0.001 0.000 0.287 368 I C -0.537 175.592 176.117 0.020 0.000 1.008 368 I CA -0.623 60.699 61.300 0.036 0.000 1.104 368 I CB 2.453 40.473 38.000 0.034 0.000 1.264 368 I HN 0.509 nan 8.210 nan 0.000 0.438 369 T N 7.073 121.635 114.554 0.013 0.000 2.788 369 T HA 0.387 4.737 4.350 -0.001 0.000 0.296 369 T C -2.496 172.197 174.700 -0.012 0.000 1.009 369 T CA -1.401 60.701 62.100 0.003 0.000 0.949 369 T CB 1.233 70.106 68.868 0.009 0.000 0.946 369 T HN 0.216 nan 8.240 nan 0.000 0.453 370 P HA 0.276 nan 4.420 nan 0.000 0.272 370 P C -2.368 174.906 177.300 -0.044 0.000 1.230 370 P CA -1.358 61.708 63.100 -0.057 0.000 0.788 370 P CB -0.150 31.503 31.700 -0.079 0.000 0.949 371 P HA 0.182 nan 4.420 nan 0.000 0.278 371 P C 0.392 177.672 177.300 -0.034 0.000 1.258 371 P CA -0.213 62.866 63.100 -0.035 0.000 0.811 371 P CB 1.060 32.738 31.700 -0.036 0.000 1.063 372 E N 0.466 120.657 120.200 -0.015 0.000 2.110 372 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 372 E C 0.659 177.255 176.600 -0.005 0.000 0.988 372 E CA 1.560 57.957 56.400 -0.005 0.000 0.804 372 E CB -0.130 29.572 29.700 0.004 0.000 0.745 372 E HN 0.595 nan 8.360 nan 0.000 0.458 373 K N -0.549 119.846 120.400 -0.008 0.000 2.527 373 K HA 0.443 4.763 4.320 -0.001 0.000 0.260 373 K C -0.752 175.840 176.600 -0.014 0.000 0.937 373 K CA -0.645 55.640 56.287 -0.002 0.000 0.826 373 K CB 1.456 33.968 32.500 0.019 0.000 1.359 373 K HN -0.192 nan 8.250 nan 0.000 0.434 374 L N 2.455 123.665 121.223 -0.021 0.000 2.439 374 L HA 0.322 4.661 4.340 -0.001 0.000 0.261 374 L C 0.309 177.195 176.870 0.026 0.000 1.153 374 L CA -0.650 54.176 54.840 -0.024 0.000 0.808 374 L CB 0.569 42.598 42.059 -0.049 0.000 1.126 374 L HN 0.856 nan 8.230 nan 0.000 0.460 375 N N 0.469 119.188 118.700 0.032 0.000 2.381 375 N HA 0.294 5.034 4.740 -0.001 0.000 0.294 375 N C -0.953 174.614 175.510 0.094 0.000 1.216 375 N CA -0.733 52.363 53.050 0.076 0.000 0.803 375 N CB 1.887 40.415 38.487 0.068 0.000 1.372 375 N HN 0.327 nan 8.380 nan 0.000 0.500 376 F N 0.779 120.744 119.950 0.025 0.000 2.518 376 F HA 0.446 4.972 4.527 -0.001 0.000 0.359 376 F C -0.200 175.613 175.800 0.021 0.000 1.118 376 F CA 0.029 58.045 58.000 0.028 0.000 1.287 376 F CB 0.402 39.413 39.000 0.019 0.000 1.132 376 F HN 0.736 nan 8.300 nan 0.000 0.587 377 A N 4.797 126.915 122.820 -1.170 0.000 2.594 377 A HA 0.437 4.756 4.320 -0.001 0.000 0.295 377 A C -1.327 175.657 177.584 -1.000 0.000 1.071 377 A CA -0.840 50.719 52.037 -0.795 0.000 0.685 377 A CB 1.201 20.002 19.000 -0.333 0.000 1.285 377 A HN 0.775 nan 8.150 nan 0.000 0.405 378 E N 1.966 121.887 120.200 -0.466 0.000 2.115 378 E HA 0.445 4.795 4.350 -0.001 0.000 0.282 378 E C -0.878 175.587 176.600 -0.226 0.000 0.987 378 E CA -0.540 55.714 56.400 -0.243 0.000 0.797 378 E CB 0.461 30.139 29.700 -0.036 0.000 1.086 378 E HN 0.477 nan 8.360 nan 0.000 0.397 379 I N 3.606 124.040 120.570 -0.228 0.000 2.342 379 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 379 I C 0.540 176.528 176.117 -0.216 0.000 1.010 379 I CA -0.496 60.641 61.300 -0.272 0.000 1.308 379 I CB 0.655 38.469 38.000 -0.309 0.000 1.400 379 I HN 0.542 nan 8.210 nan 0.000 0.488 380 A N 4.618 127.295 122.820 -0.239 0.000 2.363 380 A HA 0.488 4.808 4.320 -0.001 0.000 0.270 380 A C 0.960 178.439 177.584 -0.175 0.000 1.121 380 A CA -0.216 51.652 52.037 -0.282 0.000 0.800 380 A CB 0.169 18.880 19.000 -0.482 0.000 1.052 380 A HN 0.847 nan 8.150 nan 0.000 0.493 381 T N -1.768 112.712 114.554 -0.124 0.000 3.044 381 T HA 0.210 4.560 4.350 -0.001 0.000 0.260 381 T C 0.127 174.969 174.700 0.236 0.000 1.019 381 T CA 0.404 62.555 62.100 0.085 0.000 0.921 381 T CB -0.688 68.203 68.868 0.038 0.000 1.053 381 T HN 0.805 nan 8.240 nan 0.000 0.533 382 Y N 2.380 122.658 120.300 -0.035 0.000 3.721 382 Y HA -0.280 4.269 4.550 -0.001 0.000 0.218 382 Y C 0.592 176.494 175.900 0.003 0.000 1.188 382 Y CA 0.366 58.460 58.100 -0.010 0.000 1.607 382 Y CB -3.056 35.401 38.460 -0.005 0.000 1.496 382 Y HN 0.366 nan 8.280 nan 0.000 0.626 383 N N -0.408 118.353 118.700 0.102 0.000 2.708 383 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 383 N C -0.695 174.885 175.510 0.116 0.000 1.097 383 N CA 1.589 54.692 53.050 0.088 0.000 0.710 383 N CB -0.561 37.969 38.487 0.072 0.000 1.032 383 N HN 0.680 nan 8.380 nan 0.000 0.551 384 D N -0.612 119.867 120.400 0.132 0.000 2.462 384 D HA 0.173 4.812 4.640 -0.001 0.000 0.245 384 D C 1.397 177.763 176.300 0.109 0.000 1.122 384 D CA -0.584 53.500 54.000 0.140 0.000 0.864 384 D CB 0.394 41.224 40.800 0.050 0.000 1.098 384 D HN 0.412 nan 8.370 nan 0.000 0.541 385 H N 2.652 121.693 119.070 -0.048 0.000 2.357 385 H HA -0.125 4.431 4.556 -0.001 0.000 0.296 385 H C 1.279 176.489 175.328 -0.195 0.000 1.108 385 H CA 1.136 57.123 56.048 -0.101 0.000 1.273 385 H CB 0.150 29.866 29.762 -0.077 0.000 1.367 385 H HN 0.219 nan 8.280 nan 0.000 0.498 386 R N -0.123 119.989 120.500 -0.646 0.000 2.189 386 R HA -0.009 4.330 4.340 -0.001 0.000 0.218 386 R C 2.042 178.168 176.300 -0.292 0.000 1.074 386 R CA 0.998 56.784 56.100 -0.523 0.000 0.991 386 R CB 0.000 29.981 30.300 -0.532 0.000 0.883 386 R HN 0.391 nan 8.270 nan 0.000 0.457 387 M N 0.230 119.732 119.600 -0.163 0.000 2.132 387 M HA -0.041 4.439 4.480 -0.001 0.000 0.263 387 M C 2.410 178.756 176.300 0.077 0.000 1.065 387 M CA 1.385 56.698 55.300 0.021 0.000 1.122 387 M CB -0.848 31.779 32.600 0.045 0.000 1.365 387 M HN 0.143 nan 8.290 nan 0.000 0.411 388 A N 0.124 122.924 122.820 -0.033 0.000 1.877 388 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 388 A C 2.215 179.682 177.584 -0.196 0.000 1.186 388 A CA 1.570 53.608 52.037 0.002 0.000 0.620 388 A CB -0.538 18.496 19.000 0.057 0.000 0.822 388 A HN 0.485 nan 8.150 nan 0.000 0.443 389 M N -1.211 117.996 119.600 -0.655 0.000 2.175 389 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 389 M C 2.383 178.244 176.300 -0.733 0.000 1.063 389 M CA 1.122 55.628 55.300 -1.324 0.000 1.119 389 M CB -0.665 30.472 32.600 -2.437 0.000 1.377 389 M HN 0.534 nan 8.290 nan 0.000 0.415 390 C N -0.073 119.010 119.300 -0.361 0.000 2.432 390 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 390 C C 2.446 177.301 174.990 -0.225 0.000 1.249 390 C CA 0.807 59.737 59.018 -0.147 0.000 1.725 390 C CB -1.049 26.599 27.740 -0.153 0.000 2.028 390 C HN 0.445 nan 8.230 nan 0.000 0.477 391 F N 1.931 121.849 119.950 -0.053 0.000 2.661 391 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 391 F C 2.577 178.417 175.800 0.066 0.000 1.137 391 F CA 1.135 59.141 58.000 0.010 0.000 1.454 391 F CB -0.401 38.591 39.000 -0.012 0.000 1.103 391 F HN 0.279 nan 8.300 nan 0.000 0.577 392 S N 0.248 116.055 115.700 0.178 0.000 2.419 392 S HA -0.181 4.288 4.470 -0.001 0.000 0.233 392 S C 1.838 176.555 174.600 0.195 0.000 1.016 392 S CA 0.956 59.313 58.200 0.263 0.000 0.974 392 S CB -0.867 62.552 63.200 0.365 0.000 0.786 392 S HN 0.481 nan 8.310 nan 0.000 0.492 393 L N 1.133 122.434 121.223 0.130 0.000 2.362 393 L HA 0.029 4.368 4.340 -0.001 0.000 0.219 393 L C 2.340 179.355 176.870 0.242 0.000 1.134 393 L CA 0.330 55.253 54.840 0.138 0.000 0.807 393 L CB -0.676 41.453 42.059 0.116 0.000 0.927 393 L HN 0.241 nan 8.230 nan 0.000 0.447 394 V N 0.540 120.594 119.914 0.234 0.000 2.594 394 V HA -0.260 3.860 4.120 -0.001 0.000 0.253 394 V C 2.634 178.905 176.094 0.295 0.000 1.069 394 V CA 1.663 64.136 62.300 0.288 0.000 1.082 394 V CB -0.756 31.178 31.823 0.185 0.000 0.680 394 V HN 0.521 nan 8.190 nan 0.000 0.469 395 A N -0.429 122.516 122.820 0.209 0.000 2.248 395 A HA 0.054 4.374 4.320 -0.001 0.000 0.210 395 A C 1.640 179.302 177.584 0.131 0.000 1.174 395 A CA 0.695 52.831 52.037 0.165 0.000 0.750 395 A CB -0.515 18.569 19.000 0.140 0.000 0.780 395 A HN 0.563 nan 8.150 nan 0.000 0.478 396 L N 1.127 122.412 121.223 0.103 0.000 2.862 396 L HA 0.122 4.462 4.340 -0.001 0.000 0.240 396 L C 0.833 177.716 176.870 0.021 0.000 1.283 396 L CA -0.017 54.788 54.840 -0.059 0.000 1.117 396 L CB -0.709 41.151 42.059 -0.332 0.000 1.444 396 L HN 0.518 nan 8.230 nan 0.000 0.456 397 S N -3.623 112.199 115.700 0.205 0.000 2.971 397 S HA 0.364 4.834 4.470 -0.001 0.000 0.320 397 S C 0.299 174.996 174.600 0.162 0.000 1.111 397 S CA -0.793 57.577 58.200 0.282 0.000 0.870 397 S CB 1.316 64.746 63.200 0.385 0.000 1.331 397 S HN 0.027 nan 8.310 nan 0.000 0.635 398 D N 0.906 121.391 120.400 0.143 0.000 2.340 398 D HA 0.187 4.827 4.640 -0.001 0.000 0.220 398 D C 0.284 176.649 176.300 0.107 0.000 1.039 398 D CA 0.735 54.796 54.000 0.103 0.000 0.866 398 D CB 0.343 41.193 40.800 0.083 0.000 0.913 398 D HN 0.496 nan 8.370 nan 0.000 0.523 399 T N 1.341 115.974 114.554 0.133 0.000 2.855 399 T HA 0.392 4.742 4.350 -0.001 0.000 0.281 399 T C -2.690 172.116 174.700 0.177 0.000 1.007 399 T CA -2.265 59.926 62.100 0.153 0.000 1.009 399 T CB 2.179 71.146 68.868 0.164 0.000 0.983 399 T HN -0.219 nan 8.240 nan 0.000 0.455 400 P HA 0.435 nan 4.420 nan 0.000 0.277 400 P C -1.142 176.326 177.300 0.280 0.000 1.271 400 P CA -0.501 62.739 63.100 0.232 0.000 0.795 400 P CB 0.973 32.810 31.700 0.228 0.000 1.101 401 V N -0.485 119.544 119.914 0.191 0.000 2.971 401 V HA 0.441 4.561 4.120 -0.001 0.000 0.309 401 V C -1.005 175.117 176.094 0.048 0.000 1.130 401 V CA -0.345 61.956 62.300 0.003 0.000 0.964 401 V CB 2.421 34.259 31.823 0.025 0.000 1.029 401 V HN 0.546 nan 8.190 nan 0.000 0.427 402 T N 7.323 121.825 114.554 -0.087 0.000 2.779 402 T HA 0.602 4.952 4.350 -0.001 0.000 0.280 402 T C -0.611 174.054 174.700 -0.058 0.000 0.987 402 T CA -0.252 61.860 62.100 0.021 0.000 0.966 402 T CB 0.874 69.845 68.868 0.171 0.000 0.933 402 T HN 0.454 nan 8.240 nan 0.000 0.442 403 I N 4.433 124.975 120.570 -0.047 0.000 2.330 403 I HA 0.339 4.509 4.170 -0.001 0.000 0.289 403 I C 0.241 176.325 176.117 -0.054 0.000 1.001 403 I CA -0.714 60.564 61.300 -0.038 0.000 1.193 403 I CB 1.063 39.069 38.000 0.009 0.000 1.345 403 I HN 0.488 nan 8.210 nan 0.000 0.461 404 L N 5.187 126.377 121.223 -0.056 0.000 2.417 404 L HA 0.147 4.487 4.340 -0.001 0.000 0.268 404 L C 0.701 177.552 176.870 -0.031 0.000 1.158 404 L CA -0.063 54.745 54.840 -0.054 0.000 0.819 404 L CB 0.103 42.114 42.059 -0.079 0.000 1.112 404 L HN 0.628 nan 8.230 nan 0.000 0.458 405 D N 1.693 122.078 120.400 -0.025 0.000 2.697 405 D HA -0.137 4.503 4.640 -0.001 0.000 0.235 405 D C -1.333 174.990 176.300 0.039 0.000 1.167 405 D CA 0.333 54.334 54.000 0.001 0.000 0.656 405 D CB 0.024 40.824 40.800 -0.000 0.000 1.025 405 D HN 0.363 nan 8.370 nan 0.000 0.419 406 P HA -0.204 nan 4.420 nan 0.000 0.219 406 P C 1.032 178.462 177.300 0.216 0.000 1.146 406 P CA 1.052 64.226 63.100 0.124 0.000 0.808 406 P CB 0.082 31.707 31.700 -0.124 0.000 0.779 407 K N -0.156 120.317 120.400 0.120 0.000 2.504 407 K HA -0.048 4.272 4.320 -0.001 0.000 0.195 407 K C 2.125 178.789 176.600 0.106 0.000 1.036 407 K CA 1.062 57.420 56.287 0.119 0.000 0.984 407 K CB -0.702 31.843 32.500 0.075 0.000 0.788 407 K HN 0.352 nan 8.250 nan 0.000 0.488 408 C N 0.141 119.502 119.300 0.102 0.000 2.437 408 C HA -0.043 4.417 4.460 -0.001 0.000 0.283 408 C C 2.644 177.695 174.990 0.102 0.000 1.424 408 C CA 0.750 59.822 59.018 0.090 0.000 1.782 408 C CB -1.633 26.160 27.740 0.087 0.000 1.833 408 C HN 0.447 nan 8.230 nan 0.000 0.532 409 T N -0.679 113.940 114.554 0.107 0.000 3.007 409 T HA 0.042 4.392 4.350 -0.001 0.000 0.270 409 T C 1.859 176.622 174.700 0.104 0.000 1.107 409 T CA 1.375 63.518 62.100 0.072 0.000 1.118 409 T CB -0.583 68.250 68.868 -0.058 0.000 0.889 409 T HN 0.782 nan 8.240 nan 0.000 0.506 410 A N 1.546 124.423 122.820 0.095 0.000 2.178 410 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 410 A C 2.313 179.912 177.584 0.025 0.000 1.157 410 A CA 1.537 53.624 52.037 0.083 0.000 0.689 410 A CB -0.759 18.282 19.000 0.069 0.000 0.787 410 A HN 0.624 nan 8.150 nan 0.000 0.465 411 K N -0.345 120.029 120.400 -0.043 0.000 2.063 411 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 411 K C 1.574 178.067 176.600 -0.178 0.000 1.048 411 K CA 2.024 58.202 56.287 -0.182 0.000 0.928 411 K CB -0.066 32.157 32.500 -0.462 0.000 0.713 411 K HN 0.627 nan 8.250 nan 0.000 0.442 412 T N -3.945 110.556 114.554 -0.087 0.000 3.041 412 T HA 0.169 4.519 4.350 -0.001 0.000 0.276 412 T C -0.145 174.662 174.700 0.180 0.000 0.948 412 T CA -0.618 61.501 62.100 0.032 0.000 0.885 412 T CB 0.434 69.369 68.868 0.111 0.000 1.175 412 T HN 0.046 nan 8.240 nan 0.000 0.529 413 F N 1.910 121.885 119.950 0.042 0.000 3.020 413 F HA 0.468 4.994 4.527 -0.001 0.000 0.389 413 F C -2.794 173.058 175.800 0.087 0.000 1.265 413 F CA -2.943 55.106 58.000 0.083 0.000 1.195 413 F CB 1.718 40.784 39.000 0.110 0.000 2.250 413 F HN -0.194 nan 8.300 nan 0.000 0.627 414 P HA -0.134 nan 4.420 nan 0.000 0.216 414 P C 0.622 178.049 177.300 0.211 0.000 1.150 414 P CA 1.627 64.860 63.100 0.222 0.000 0.843 414 P CB 0.355 32.151 31.700 0.159 0.000 0.787 415 D N -2.818 117.764 120.400 0.303 0.000 2.336 415 D HA -0.019 4.620 4.640 -0.001 0.000 0.228 415 D C 1.333 177.575 176.300 -0.097 0.000 1.120 415 D CA -0.180 53.923 54.000 0.172 0.000 0.839 415 D CB -0.821 40.119 40.800 0.232 0.000 0.932 415 D HN 0.169 nan 8.370 nan 0.000 0.509 416 Y N 0.934 120.856 120.300 -0.629 0.000 2.069 416 Y HA -0.349 4.201 4.550 -0.001 0.000 0.278 416 Y C 1.565 177.087 175.900 -0.630 0.000 1.175 416 Y CA 1.764 59.124 58.100 -1.234 0.000 1.134 416 Y CB -0.474 37.179 38.460 -1.345 0.000 0.965 416 Y HN -0.080 nan 8.280 nan 0.000 0.498 417 F N 0.452 120.182 119.950 -0.367 0.000 2.234 417 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 417 F C 2.625 178.275 175.800 -0.250 0.000 1.087 417 F CA 1.699 59.509 58.000 -0.316 0.000 1.340 417 F CB -0.686 38.267 39.000 -0.078 0.000 1.031 417 F HN 0.158 nan 8.300 nan 0.000 0.500 418 E N 0.396 120.581 120.200 -0.024 0.000 2.106 418 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 418 E C 1.975 178.512 176.600 -0.105 0.000 0.984 418 E CA 1.079 57.462 56.400 -0.028 0.000 0.806 418 E CB -0.052 29.652 29.700 0.007 0.000 0.750 418 E HN 0.378 nan 8.360 nan 0.000 0.458 419 Q N 0.344 120.035 119.800 -0.182 0.000 2.119 419 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 419 Q C 2.367 178.186 176.000 -0.301 0.000 0.972 419 Q CA 0.735 56.395 55.803 -0.237 0.000 0.847 419 Q CB -0.451 28.192 28.738 -0.158 0.000 0.903 419 Q HN 0.274 nan 8.270 nan 0.000 0.433 420 L N 0.693 121.745 121.223 -0.286 0.000 2.093 420 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 420 L C 2.098 178.924 176.870 -0.075 0.000 1.085 420 L CA 1.966 56.739 54.840 -0.111 0.000 0.755 420 L CB -0.720 41.163 42.059 -0.294 0.000 0.904 420 L HN 0.098 nan 8.230 nan 0.000 0.435 421 A N -0.322 122.452 122.820 -0.076 0.000 1.972 421 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 421 A C 2.522 180.075 177.584 -0.051 0.000 1.169 421 A CA 1.616 53.633 52.037 -0.033 0.000 0.635 421 A CB -0.673 18.319 19.000 -0.012 0.000 0.810 421 A HN 0.533 nan 8.150 nan 0.000 0.446 422 R N 0.340 120.788 120.500 -0.088 0.000 2.105 422 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 422 R C 1.783 178.030 176.300 -0.088 0.000 1.135 422 R CA 1.955 57.999 56.100 -0.092 0.000 0.967 422 R CB -0.432 29.793 30.300 -0.126 0.000 0.861 422 R HN 0.722 nan 8.270 nan 0.000 0.442 423 I N -1.927 118.583 120.570 -0.100 0.000 3.883 423 I HA 0.222 4.392 4.170 -0.001 0.000 0.326 423 I C -0.266 175.833 176.117 -0.030 0.000 1.283 423 I CA -0.230 61.028 61.300 -0.070 0.000 1.161 423 I CB 0.645 38.598 38.000 -0.078 0.000 1.012 423 I HN -0.155 nan 8.210 nan 0.000 0.421 424 S N 2.684 118.371 115.700 -0.021 0.000 2.499 424 S HA 0.370 4.840 4.470 -0.001 0.000 0.275 424 S C -0.092 174.503 174.600 -0.009 0.000 1.257 424 S CA -0.491 57.706 58.200 -0.004 0.000 1.050 424 S CB 0.661 63.865 63.200 0.008 0.000 0.937 424 S HN 0.324 nan 8.310 nan 0.000 0.490 425 Q N 1.125 120.921 119.800 -0.007 0.000 2.387 425 Q HA 0.574 4.913 4.340 -0.001 0.000 0.273 425 Q C 0.447 176.445 176.000 -0.003 0.000 1.089 425 Q CA -0.768 55.030 55.803 -0.008 0.000 0.824 425 Q CB 1.731 30.462 28.738 -0.013 0.000 1.367 425 Q HN 0.628 nan 8.270 nan 0.000 0.443 426 A N 0.077 122.896 122.820 -0.003 0.000 2.081 426 A HA 0.492 4.811 4.320 -0.001 0.000 0.214 426 A C 0.641 178.225 177.584 0.000 0.000 1.158 426 A CA 1.307 53.345 52.037 0.001 0.000 0.724 426 A CB 0.213 19.213 19.000 0.001 0.000 0.826 426 A HN 0.655 nan 8.150 nan 0.000 0.463 427 A N 0.000 122.818 122.820 -0.003 0.000 2.254 427 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 427 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486