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 2pzl_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRILITGG AGCLGSNLIE HWLPQGHEIL VIDNFATGKR EVLPPVAGLS DATA SEQUENCE VIEGSVTDAG LLERAFDSFK PTHVVHSAAA YKDPDDWAED AATNVQGSIN DATA SEQUENCE VAKAASKAGV KRLLNFQTAL CYGRPATVPI PIDSPTAPFT SYGISKTAGE DATA SEQUENCE AFLMMSDVPV VSLRLANVTG PRLAIGPIPT FYKRLKAGQK CFCSDTVRDF DATA SEQUENCE LDMSDFLAIA DLSLQEGRPT GVFNVSTGEG HSIKEVFDVV LDYVGATLAE DATA SEQUENCE PVPVVAPGAD DVPSVVLDPS KTETEFGWKA KVDFKDTITG QLAWYDKYGV DATA SEQUENCE TDIFSHLSAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.690 174.600 0.150 0.000 1.055 -1 S CA 0.000 58.254 58.200 0.090 0.000 1.107 -1 S CB 0.000 63.246 63.200 0.076 0.000 0.593 0 H N 2.826 121.946 119.070 0.084 0.000 2.886 0 H HA 0.470 5.025 4.556 -0.000 0.000 0.329 0 H C -0.050 175.342 175.328 0.108 0.000 1.044 0 H CA 0.678 56.807 56.048 0.135 0.000 1.456 0 H CB 0.276 30.073 29.762 0.057 0.000 1.464 0 H HN 0.189 nan 8.280 nan 0.000 0.573 1 M N 5.046 124.395 119.600 -0.418 0.000 2.436 1 M HA 0.379 4.859 4.480 -0.000 0.000 0.331 1 M C -0.232 175.790 176.300 -0.463 0.000 1.135 1 M CA -0.589 54.449 55.300 -0.437 0.000 0.987 1 M CB 2.075 34.190 32.600 -0.807 0.000 1.687 1 M HN 0.600 nan 8.290 nan 0.000 0.445 2 R N 3.170 123.577 120.500 -0.156 0.000 2.233 2 R HA 0.548 4.888 4.340 -0.000 0.000 0.334 2 R C -1.142 175.248 176.300 0.151 0.000 1.037 2 R CA -0.219 55.869 56.100 -0.021 0.000 0.920 2 R CB 0.346 30.511 30.300 -0.226 0.000 1.137 2 R HN 0.603 nan 8.270 nan 0.000 0.492 3 I N 4.077 124.737 120.570 0.150 0.000 2.339 3 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 3 I C -0.192 175.918 176.117 -0.012 0.000 0.994 3 I CA -0.736 60.566 61.300 0.003 0.000 1.191 3 I CB 1.412 39.272 38.000 -0.233 0.000 1.343 3 I HN 0.365 nan 8.210 nan 0.000 0.458 4 L N 7.899 129.082 121.223 -0.067 0.000 2.260 4 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 4 L C -0.618 176.192 176.870 -0.099 0.000 1.057 4 L CA -0.201 54.491 54.840 -0.247 0.000 0.811 4 L CB 0.453 42.265 42.059 -0.412 0.000 1.184 4 L HN 0.544 nan 8.230 nan 0.000 0.429 5 I N 4.689 125.214 120.570 -0.075 0.000 2.428 5 I HA 0.187 4.357 4.170 -0.000 0.000 0.279 5 I C 0.425 176.554 176.117 0.021 0.000 1.040 5 I CA -0.542 60.781 61.300 0.038 0.000 1.171 5 I CB 1.437 39.503 38.000 0.111 0.000 1.312 5 I HN 0.554 nan 8.210 nan 0.000 0.470 6 T N 1.546 116.143 114.554 0.071 0.000 2.919 6 T HA 0.375 4.724 4.350 -0.000 0.000 0.302 6 T C 1.203 175.920 174.700 0.027 0.000 1.031 6 T CA 0.362 62.504 62.100 0.070 0.000 1.127 6 T CB 1.384 70.382 68.868 0.216 0.000 0.952 6 T HN 1.021 nan 8.240 nan 0.000 0.540 7 G N 1.743 110.526 108.800 -0.029 0.000 2.160 7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.251 7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.251 7 G C 0.947 175.837 174.900 -0.016 0.000 1.008 7 G CA 0.192 45.268 45.100 -0.040 0.000 0.724 7 G HN 1.466 nan 8.290 nan 0.000 0.514 8 G N -0.352 108.434 108.800 -0.023 0.000 2.598 8 G HA2 0.318 4.278 3.960 -0.000 0.000 0.215 8 G HA3 0.318 4.278 3.960 -0.000 0.000 0.215 8 G C 1.597 176.508 174.900 0.017 0.000 1.131 8 G CA 1.744 46.856 45.100 0.020 0.000 0.785 8 G HN 1.517 nan 8.290 nan 0.000 0.539 9 A N 0.135 122.942 122.820 -0.021 0.000 2.178 9 A HA 0.527 4.847 4.320 -0.000 0.000 0.211 9 A C 1.691 179.306 177.584 0.052 0.000 1.157 9 A CA 0.888 52.952 52.037 0.045 0.000 0.780 9 A CB -0.151 18.887 19.000 0.064 0.000 0.828 9 A HN 0.467 nan 8.150 nan 0.000 0.476 10 G N -1.869 106.944 108.800 0.021 0.000 2.508 10 G HA2 0.217 4.177 3.960 -0.000 0.000 0.278 10 G HA3 0.217 4.177 3.960 -0.000 0.000 0.278 10 G C 1.172 176.066 174.900 -0.010 0.000 1.389 10 G CA 0.288 45.400 45.100 0.021 0.000 1.050 10 G HN 0.297 nan 8.290 nan 0.000 0.522 11 C N -1.081 118.193 119.300 -0.044 0.000 2.442 11 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 11 C C 3.012 177.908 174.990 -0.156 0.000 1.237 11 C CA 0.911 59.863 59.018 -0.109 0.000 1.722 11 C CB -1.418 26.235 27.740 -0.145 0.000 2.056 11 C HN 0.514 nan 8.230 nan 0.000 0.469 12 L N 0.734 121.836 121.223 -0.203 0.000 2.046 12 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 12 L C 2.877 179.730 176.870 -0.029 0.000 1.077 12 L CA 1.790 56.484 54.840 -0.244 0.000 0.747 12 L CB -1.462 40.308 42.059 -0.482 0.000 0.896 12 L HN 0.589 nan 8.230 nan 0.000 0.432 13 G N 0.290 109.108 108.800 0.030 0.000 2.446 13 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 13 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 13 G C 1.820 176.759 174.900 0.065 0.000 1.168 13 G CA 1.176 46.334 45.100 0.096 0.000 0.771 13 G HN 0.509 nan 8.290 nan 0.000 0.551 14 S N 0.497 116.213 115.700 0.027 0.000 2.387 14 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 14 S C 2.070 176.679 174.600 0.016 0.000 1.026 14 S CA 1.130 59.347 58.200 0.029 0.000 0.972 14 S CB -0.353 62.858 63.200 0.019 0.000 0.814 14 S HN 0.325 nan 8.310 nan 0.000 0.477 15 N N 1.881 120.568 118.700 -0.022 0.000 2.142 15 N HA 0.082 4.822 4.740 -0.000 0.000 0.186 15 N C 1.785 177.254 175.510 -0.069 0.000 1.023 15 N CA 1.235 54.261 53.050 -0.040 0.000 0.852 15 N CB -0.502 37.931 38.487 -0.089 0.000 0.998 15 N HN 0.398 nan 8.380 nan 0.000 0.424 16 L N 1.004 122.164 121.223 -0.105 0.000 2.042 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 16 L C 2.244 179.014 176.870 -0.167 0.000 1.076 16 L CA 0.984 55.622 54.840 -0.337 0.000 0.749 16 L CB -0.341 41.536 42.059 -0.303 0.000 0.893 16 L HN 0.129 nan 8.230 nan 0.000 0.432 17 I N -0.505 120.101 120.570 0.061 0.000 2.286 17 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 17 I C 2.302 178.502 176.117 0.138 0.000 1.115 17 I CA 1.307 62.709 61.300 0.170 0.000 1.392 17 I CB -0.248 37.835 38.000 0.137 0.000 1.065 17 I HN 0.289 nan 8.210 nan 0.000 0.418 18 E N -0.537 119.716 120.200 0.088 0.000 2.274 18 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 18 E C 1.873 178.535 176.600 0.104 0.000 0.996 18 E CA 0.799 57.257 56.400 0.097 0.000 0.840 18 E CB -0.067 29.695 29.700 0.104 0.000 0.772 18 E HN 0.523 nan 8.360 nan 0.000 0.491 19 H N -0.756 118.273 119.070 -0.068 0.000 2.372 19 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 19 H C 1.321 176.674 175.328 0.042 0.000 1.065 19 H CA 1.373 57.352 56.048 -0.116 0.000 1.364 19 H CB 0.088 29.632 29.762 -0.363 0.000 1.406 19 H HN 0.150 nan 8.280 nan 0.000 0.521 20 W N -0.442 120.871 121.300 0.022 0.000 2.704 20 W HA 0.099 4.759 4.660 -0.000 0.000 0.266 20 W C 1.896 178.454 176.519 0.066 0.000 1.266 20 W CA -0.062 57.312 57.345 0.047 0.000 1.377 20 W CB -0.731 28.807 29.460 0.130 0.000 1.082 20 W HN 0.269 nan 8.180 nan 0.000 0.608 21 L N 1.385 122.770 121.223 0.270 0.000 2.056 21 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 21 L C -0.689 176.235 176.870 0.090 0.000 1.078 21 L CA 1.855 56.800 54.840 0.174 0.000 0.749 21 L CB -1.732 40.415 42.059 0.146 0.000 0.901 21 L HN -0.286 nan 8.230 nan 0.000 0.433 22 P HA -0.137 nan 4.420 nan 0.000 0.231 22 P C 0.835 178.125 177.300 -0.016 0.000 1.158 22 P CA 1.112 64.229 63.100 0.028 0.000 0.763 22 P CB -0.042 31.675 31.700 0.029 0.000 0.805 23 Q N -1.815 117.953 119.800 -0.053 0.000 2.319 23 Q HA 0.251 4.591 4.340 -0.000 0.000 0.202 23 Q C 1.169 177.003 176.000 -0.278 0.000 0.896 23 Q CA 0.512 56.211 55.803 -0.175 0.000 0.942 23 Q CB 0.065 28.666 28.738 -0.228 0.000 1.083 23 Q HN 0.212 nan 8.270 nan 0.000 0.510 24 G N 0.951 109.662 108.800 -0.148 0.000 2.157 24 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.239 24 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.239 24 G C -0.067 174.829 174.900 -0.006 0.000 0.982 24 G CA -0.316 44.751 45.100 -0.055 0.000 0.650 24 G HN 0.362 nan 8.290 nan 0.000 0.527 25 H N 0.447 119.528 119.070 0.018 0.000 2.690 25 H HA 0.486 5.042 4.556 -0.001 0.000 0.365 25 H C 0.428 175.747 175.328 -0.015 0.000 1.142 25 H CA 0.342 56.298 56.048 -0.152 0.000 1.417 25 H CB 1.315 30.941 29.762 -0.227 0.000 1.446 25 H HN 0.366 nan 8.280 nan 0.000 0.599 26 E N 1.879 122.137 120.200 0.095 0.000 2.174 26 E HA 0.389 4.739 4.350 -0.000 0.000 0.282 26 E C -0.918 175.859 176.600 0.295 0.000 0.992 26 E CA -0.432 56.106 56.400 0.231 0.000 0.803 26 E CB 0.388 30.251 29.700 0.272 0.000 1.090 26 E HN 0.405 nan 8.360 nan 0.000 0.396 27 I N 4.702 125.411 120.570 0.232 0.000 2.466 27 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 27 I C -1.186 174.827 176.117 -0.175 0.000 1.026 27 I CA -1.175 60.163 61.300 0.063 0.000 1.078 27 I CB 1.603 39.660 38.000 0.095 0.000 1.249 27 I HN 0.405 nan 8.210 nan 0.000 0.429 28 L N 8.142 128.990 121.223 -0.625 0.000 2.287 28 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 28 L C -0.843 175.803 176.870 -0.373 0.000 1.022 28 L CA -0.359 54.067 54.840 -0.691 0.000 0.814 28 L CB 1.593 42.816 42.059 -1.393 0.000 1.217 28 L HN 0.315 nan 8.230 nan 0.000 0.420 29 V N 6.818 126.608 119.914 -0.206 0.000 2.394 29 V HA 0.446 4.565 4.120 -0.000 0.000 0.282 29 V C 0.140 176.157 176.094 -0.130 0.000 1.031 29 V CA -0.350 61.876 62.300 -0.124 0.000 0.881 29 V CB 1.451 33.239 31.823 -0.058 0.000 0.982 29 V HN 0.604 nan 8.190 nan 0.000 0.451 30 I N 4.746 125.245 120.570 -0.118 0.000 2.362 30 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 30 I C -0.524 175.500 176.117 -0.154 0.000 0.994 30 I CA 0.019 61.256 61.300 -0.105 0.000 1.158 30 I CB 1.460 39.430 38.000 -0.051 0.000 1.315 30 I HN 0.573 nan 8.210 nan 0.000 0.451 31 D N 4.336 124.576 120.400 -0.268 0.000 2.655 31 D HA 0.170 4.810 4.640 -0.000 0.000 0.229 31 D C -0.437 175.541 176.300 -0.537 0.000 1.229 31 D CA -0.339 53.384 54.000 -0.461 0.000 0.807 31 D CB 2.011 42.372 40.800 -0.732 0.000 1.514 31 D HN 0.561 nan 8.370 nan 0.000 0.444 32 N N 1.577 120.042 118.700 -0.393 0.000 2.184 32 N HA 0.027 4.767 4.740 -0.000 0.000 0.206 32 N C 0.279 175.781 175.510 -0.014 0.000 1.151 32 N CA -0.072 52.888 53.050 -0.150 0.000 0.878 32 N CB -0.304 38.151 38.487 -0.053 0.000 1.014 32 N HN 0.441 nan 8.380 nan 0.000 0.512 33 F N -0.729 119.214 119.950 -0.011 0.000 3.074 33 F HA -0.279 4.248 4.527 -0.000 0.000 0.289 33 F C 1.643 177.422 175.800 -0.035 0.000 0.863 33 F CA 0.237 58.227 58.000 -0.018 0.000 1.121 33 F CB -2.000 36.992 39.000 -0.013 0.000 1.169 33 F HN 0.281 nan 8.300 nan 0.000 0.570 34 A N -0.254 122.587 122.820 0.035 0.000 1.908 34 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 34 A C 2.116 179.671 177.584 -0.049 0.000 1.181 34 A CA 2.746 54.767 52.037 -0.027 0.000 0.627 34 A CB -0.542 18.400 19.000 -0.096 0.000 0.818 34 A HN 0.657 nan 8.150 nan 0.000 0.445 35 T N -4.556 109.971 114.554 -0.044 0.000 3.010 35 T HA 0.406 4.756 4.350 -0.000 0.000 0.252 35 T C 1.037 175.764 174.700 0.045 0.000 0.963 35 T CA 0.435 62.513 62.100 -0.037 0.000 0.952 35 T CB -0.376 68.426 68.868 -0.110 0.000 1.182 35 T HN 0.564 nan 8.240 nan 0.000 0.495 36 G N 1.771 110.614 108.800 0.072 0.000 2.507 36 G HA2 0.559 4.519 3.960 -0.000 0.000 0.271 36 G HA3 0.559 4.519 3.960 -0.000 0.000 0.271 36 G C -0.766 174.282 174.900 0.247 0.000 1.189 36 G CA -0.585 44.585 45.100 0.117 0.000 0.859 36 G HN 0.112 nan 8.290 nan 0.000 0.542 37 K N 0.434 120.963 120.400 0.215 0.000 2.203 37 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 37 K C 1.071 177.768 176.600 0.161 0.000 0.944 37 K CA -0.852 55.532 56.287 0.163 0.000 0.829 37 K CB 2.579 35.125 32.500 0.077 0.000 1.125 37 K HN 0.493 nan 8.250 nan 0.000 0.430 38 R N 0.979 121.442 120.500 -0.062 0.000 2.189 38 R HA -0.102 4.238 4.340 -0.000 0.000 0.223 38 R C 0.897 177.167 176.300 -0.050 0.000 1.092 38 R CA 1.182 57.181 56.100 -0.168 0.000 0.989 38 R CB 0.189 30.224 30.300 -0.441 0.000 0.876 38 R HN 0.557 nan 8.270 nan 0.000 0.457 39 E N 0.033 120.213 120.200 -0.033 0.000 2.347 39 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 39 E C 1.600 178.182 176.600 -0.030 0.000 1.008 39 E CA 0.820 57.199 56.400 -0.036 0.000 0.852 39 E CB 0.213 29.894 29.700 -0.031 0.000 0.783 39 E HN 0.246 nan 8.360 nan 0.000 0.505 40 V N -1.528 118.392 119.914 0.009 0.000 3.646 40 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 40 V C 0.510 176.618 176.094 0.022 0.000 1.274 40 V CA 0.350 62.652 62.300 0.003 0.000 1.164 40 V CB -0.474 31.366 31.823 0.028 0.000 0.926 40 V HN 0.082 nan 8.190 nan 0.000 0.442 41 L N 3.120 124.365 121.223 0.037 0.000 2.637 41 L HA 0.471 4.811 4.340 -0.000 0.000 0.241 41 L C -2.304 174.583 176.870 0.028 0.000 1.398 41 L CA -1.407 53.465 54.840 0.053 0.000 0.895 41 L CB 1.294 43.421 42.059 0.113 0.000 1.183 41 L HN 0.165 nan 8.230 nan 0.000 0.497 42 P HA 0.121 nan 4.420 nan 0.000 0.269 42 P C -2.481 174.827 177.300 0.012 0.000 1.215 42 P CA -1.067 62.030 63.100 -0.005 0.000 0.780 42 P CB -0.107 31.581 31.700 -0.020 0.000 0.898 43 P HA 0.048 nan 4.420 nan 0.000 0.263 43 P C -0.264 177.048 177.300 0.020 0.000 1.601 43 P CA 0.141 63.251 63.100 0.018 0.000 1.161 43 P CB -0.134 31.573 31.700 0.012 0.000 1.730 44 V N 0.108 120.039 119.914 0.028 0.000 2.864 44 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 44 V C 0.164 176.283 176.094 0.042 0.000 1.073 44 V CA -1.822 60.496 62.300 0.031 0.000 0.956 44 V CB 1.550 33.392 31.823 0.032 0.000 1.023 44 V HN 0.411 nan 8.190 nan 0.000 0.435 45 A N 1.915 124.760 122.820 0.042 0.000 2.567 45 A HA 0.516 4.836 4.320 -0.000 0.000 0.240 45 A C 1.575 179.199 177.584 0.067 0.000 1.053 45 A CA 0.901 52.967 52.037 0.050 0.000 0.755 45 A CB -0.796 18.229 19.000 0.041 0.000 0.978 45 A HN 2.841 nan 8.150 nan 0.000 0.507 46 G N 0.575 109.425 108.800 0.084 0.000 2.234 46 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.235 46 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.235 46 G C -0.023 174.950 174.900 0.121 0.000 0.997 46 G CA 0.338 45.507 45.100 0.114 0.000 0.623 46 G HN 1.625 nan 8.290 nan 0.000 0.514 47 L N 2.814 124.091 121.223 0.090 0.000 2.294 47 L HA 0.814 5.153 4.340 -0.000 0.000 0.283 47 L C -0.049 176.851 176.870 0.049 0.000 1.015 47 L CA -0.712 54.169 54.840 0.069 0.000 0.831 47 L CB 1.649 43.746 42.059 0.062 0.000 1.217 47 L HN 0.134 nan 8.230 nan 0.000 0.420 48 S N 3.592 119.304 115.700 0.019 0.000 2.549 48 S HA 0.831 5.301 4.470 -0.000 0.000 0.297 48 S C -0.735 173.842 174.600 -0.037 0.000 1.115 48 S CA -0.682 57.516 58.200 -0.003 0.000 1.059 48 S CB 1.976 65.172 63.200 -0.008 0.000 1.046 48 S HN 0.355 nan 8.310 nan 0.000 0.506 49 V N 3.278 123.191 119.914 -0.001 0.000 2.483 49 V HA 0.470 4.590 4.120 -0.000 0.000 0.297 49 V C -0.694 175.414 176.094 0.023 0.000 1.027 49 V CA -0.526 61.784 62.300 0.017 0.000 0.855 49 V CB 1.290 33.170 31.823 0.095 0.000 0.995 49 V HN 0.807 nan 8.190 nan 0.000 0.424 50 I N 3.517 124.082 120.570 -0.009 0.000 2.339 50 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 50 I C 0.245 176.376 176.117 0.023 0.000 0.994 50 I CA -0.389 60.916 61.300 0.009 0.000 1.191 50 I CB 1.798 39.789 38.000 -0.015 0.000 1.343 50 I HN 0.725 nan 8.210 nan 0.000 0.458 51 E N 5.846 126.096 120.200 0.083 0.000 2.152 51 E HA 0.602 4.952 4.350 -0.000 0.000 0.285 51 E C -0.252 176.381 176.600 0.054 0.000 1.043 51 E CA -0.253 56.220 56.400 0.121 0.000 0.839 51 E CB 0.833 30.692 29.700 0.264 0.000 1.069 51 E HN 0.830 nan 8.360 nan 0.000 0.399 52 G N 2.016 110.818 108.800 0.003 0.000 2.349 52 G HA2 0.250 4.210 3.960 -0.000 0.000 0.294 52 G HA3 0.250 4.210 3.960 -0.000 0.000 0.294 52 G C -1.450 173.441 174.900 -0.015 0.000 1.380 52 G CA -0.612 44.492 45.100 0.006 0.000 0.811 52 G HN 0.401 nan 8.290 nan 0.000 0.519 53 S N -1.128 114.574 115.700 0.004 0.000 2.509 53 S HA 0.447 4.916 4.470 -0.000 0.000 0.297 53 S C 1.640 176.255 174.600 0.026 0.000 1.118 53 S CA 0.055 58.259 58.200 0.007 0.000 1.074 53 S CB 1.422 64.629 63.200 0.011 0.000 1.038 53 S HN 1.779 nan 8.310 nan 0.000 0.498 54 V N 2.894 122.836 119.914 0.045 0.000 3.026 54 V HA -0.044 4.076 4.120 -0.000 0.000 0.265 54 V C 1.977 178.095 176.094 0.040 0.000 1.121 54 V CA 2.112 64.455 62.300 0.073 0.000 1.142 54 V CB -1.993 29.926 31.823 0.160 0.000 0.730 54 V HN 0.981 nan 8.190 nan 0.000 0.503 55 T N -3.194 111.377 114.554 0.029 0.000 3.023 55 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 55 T C 0.931 175.631 174.700 0.001 0.000 1.093 55 T CA 0.755 62.862 62.100 0.012 0.000 1.129 55 T CB -0.461 68.416 68.868 0.015 0.000 0.899 55 T HN 0.496 nan 8.240 nan 0.000 0.491 56 D N 1.623 122.029 120.400 0.009 0.000 2.435 56 D HA 0.467 5.107 4.640 -0.000 0.000 0.230 56 D C 1.305 177.607 176.300 0.003 0.000 1.215 56 D CA 0.026 54.030 54.000 0.007 0.000 0.947 56 D CB 0.860 41.669 40.800 0.016 0.000 1.048 56 D HN 0.331 nan 8.370 nan 0.000 0.512 57 A N 3.302 126.113 122.820 -0.013 0.000 1.972 57 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 57 A C 2.061 179.638 177.584 -0.012 0.000 1.169 57 A CA 1.653 53.674 52.037 -0.027 0.000 0.635 57 A CB -0.485 18.488 19.000 -0.046 0.000 0.810 57 A HN 0.575 nan 8.150 nan 0.000 0.446 58 G N -0.098 108.701 108.800 -0.001 0.000 2.453 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 58 G C 1.579 176.496 174.900 0.027 0.000 1.201 58 G CA 1.019 46.125 45.100 0.009 0.000 0.784 58 G HN 0.506 nan 8.290 nan 0.000 0.545 59 L N 0.093 121.335 121.223 0.032 0.000 2.042 59 L HA -0.017 4.322 4.340 -0.000 0.000 0.210 59 L C 2.824 179.741 176.870 0.079 0.000 1.076 59 L CA 1.069 55.938 54.840 0.047 0.000 0.749 59 L CB -0.138 41.944 42.059 0.038 0.000 0.893 59 L HN 0.193 nan 8.230 nan 0.000 0.432 60 L N -0.799 120.477 121.223 0.087 0.000 2.027 60 L HA -0.188 4.151 4.340 -0.000 0.000 0.206 60 L C 2.699 179.701 176.870 0.220 0.000 1.074 60 L CA 1.222 56.168 54.840 0.175 0.000 0.745 60 L CB -0.780 41.349 42.059 0.117 0.000 0.898 60 L HN 0.365 nan 8.230 nan 0.000 0.433 61 E N 0.745 120.996 120.200 0.084 0.000 2.058 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 61 E C 2.280 178.955 176.600 0.124 0.000 0.997 61 E CA 1.432 57.872 56.400 0.066 0.000 0.801 61 E CB -0.002 29.704 29.700 0.010 0.000 0.746 61 E HN 0.404 nan 8.360 nan 0.000 0.450 62 R N -0.169 120.391 120.500 0.100 0.000 2.096 62 R HA -0.102 4.237 4.340 -0.000 0.000 0.235 62 R C 2.358 178.729 176.300 0.119 0.000 1.127 62 R CA 1.139 57.295 56.100 0.092 0.000 0.968 62 R CB -0.266 30.073 30.300 0.064 0.000 0.861 62 R HN 0.111 nan 8.270 nan 0.000 0.440 63 A N 0.565 123.471 122.820 0.144 0.000 1.872 63 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 63 A C 1.850 179.514 177.584 0.133 0.000 1.187 63 A CA 1.020 53.124 52.037 0.112 0.000 0.614 63 A CB -0.534 18.501 19.000 0.059 0.000 0.826 63 A HN 0.185 nan 8.150 nan 0.000 0.442 64 F N 0.460 120.451 119.950 0.068 0.000 2.234 64 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 64 F C 2.170 178.013 175.800 0.072 0.000 1.087 64 F CA 1.478 59.527 58.000 0.082 0.000 1.340 64 F CB -0.118 38.905 39.000 0.038 0.000 1.031 64 F HN 0.230 nan 8.300 nan 0.000 0.500 65 D N -0.490 120.044 120.400 0.225 0.000 2.091 65 D HA -0.122 4.517 4.640 -0.000 0.000 0.199 65 D C 2.462 178.819 176.300 0.096 0.000 0.980 65 D CA 1.804 55.882 54.000 0.130 0.000 0.831 65 D CB -0.275 40.582 40.800 0.094 0.000 0.987 65 D HN 0.285 nan 8.370 nan 0.000 0.460 66 S N 0.084 115.847 115.700 0.105 0.000 2.355 66 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 66 S C 2.035 176.698 174.600 0.105 0.000 1.031 66 S CA 0.565 58.820 58.200 0.092 0.000 0.993 66 S CB -0.822 62.435 63.200 0.095 0.000 0.859 66 S HN 0.261 nan 8.310 nan 0.000 0.453 67 F N 2.145 122.081 119.950 -0.022 0.000 2.416 67 F HA 0.324 4.851 4.527 -0.000 0.000 0.296 67 F C 0.531 176.303 175.800 -0.047 0.000 1.099 67 F CA 0.258 58.230 58.000 -0.048 0.000 1.427 67 F CB -0.379 38.565 39.000 -0.094 0.000 1.079 67 F HN 0.028 nan 8.300 nan 0.000 0.536 68 K N 1.618 122.000 120.400 -0.029 0.000 4.838 68 K HA -0.168 4.152 4.320 -0.000 0.000 0.300 68 K C -2.580 173.921 176.600 -0.164 0.000 0.861 68 K CA 0.134 56.377 56.287 -0.074 0.000 0.929 68 K CB -1.499 30.945 32.500 -0.094 0.000 1.772 68 K HN 0.224 nan 8.250 nan 0.000 0.422 69 P HA -0.007 nan 4.420 nan 0.000 0.278 69 P C 0.803 178.083 177.300 -0.033 0.000 1.238 69 P CA -0.143 62.978 63.100 0.035 0.000 0.794 69 P CB 1.220 32.961 31.700 0.069 0.000 0.955 70 T N -1.217 113.301 114.554 -0.059 0.000 3.054 70 T HA 0.044 4.394 4.350 -0.000 0.000 0.259 70 T C 0.249 174.703 174.700 -0.410 0.000 1.092 70 T CA 0.836 62.829 62.100 -0.179 0.000 1.121 70 T CB -0.556 68.247 68.868 -0.107 0.000 0.912 70 T HN 0.518 nan 8.240 nan 0.000 0.489 71 H N -0.790 118.241 119.070 -0.064 0.000 2.894 71 H HA 0.697 5.252 4.556 -0.000 0.000 0.367 71 H C -1.519 173.773 175.328 -0.061 0.000 1.144 71 H CA -0.788 55.204 56.048 -0.092 0.000 1.180 71 H CB 2.392 32.026 29.762 -0.213 0.000 1.758 71 H HN 0.031 nan 8.280 nan 0.000 0.541 72 V N 3.125 123.086 119.914 0.079 0.000 2.588 72 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 72 V C -0.717 175.413 176.094 0.061 0.000 1.042 72 V CA -0.805 61.538 62.300 0.071 0.000 0.877 72 V CB 1.994 33.901 31.823 0.142 0.000 0.996 72 V HN 0.508 nan 8.190 nan 0.000 0.425 73 V N 3.667 123.622 119.914 0.069 0.000 2.326 73 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 73 V C -0.495 175.649 176.094 0.083 0.000 1.015 73 V CA -0.643 61.689 62.300 0.054 0.000 0.823 73 V CB 1.142 33.081 31.823 0.194 0.000 1.009 73 V HN 0.920 nan 8.190 nan 0.000 0.436 74 H N 3.158 122.171 119.070 -0.095 0.000 2.911 74 H HA 0.380 4.936 4.556 -0.000 0.000 0.273 74 H C 0.751 176.061 175.328 -0.029 0.000 1.157 74 H CA 0.333 56.357 56.048 -0.039 0.000 1.402 74 H CB 1.326 31.073 29.762 -0.024 0.000 1.463 74 H HN 0.591 nan 8.280 nan 0.000 0.475 75 S N 2.938 118.572 115.700 -0.110 0.000 2.666 75 S HA 0.387 4.857 4.470 -0.000 0.000 0.239 75 S C 0.296 174.871 174.600 -0.042 0.000 1.031 75 S CA 0.091 58.342 58.200 0.084 0.000 1.015 75 S CB 0.010 63.400 63.200 0.318 0.000 0.981 75 S HN 0.779 nan 8.310 nan 0.000 0.547 76 A N 1.692 124.382 122.820 -0.216 0.000 2.454 76 A HA 0.731 5.051 4.320 -0.000 0.000 0.260 76 A C 0.205 177.731 177.584 -0.097 0.000 1.106 76 A CA 0.273 52.236 52.037 -0.123 0.000 0.780 76 A CB -0.001 18.965 19.000 -0.058 0.000 1.044 76 A HN 0.749 nan 8.150 nan 0.000 0.498 77 A N 1.762 124.613 122.820 0.052 0.000 2.547 77 A HA 0.768 5.087 4.320 -0.000 0.000 0.297 77 A C -0.240 177.450 177.584 0.175 0.000 1.056 77 A CA 0.088 52.222 52.037 0.160 0.000 0.688 77 A CB 0.974 20.144 19.000 0.282 0.000 1.282 77 A HN 2.259 nan 8.150 nan 0.000 0.400 78 A N 0.706 123.603 122.820 0.129 0.000 2.312 78 A HA 0.821 5.140 4.320 -0.000 0.000 0.328 78 A C -0.241 177.324 177.584 -0.033 0.000 1.158 78 A CA 0.261 52.286 52.037 -0.020 0.000 0.821 78 A CB 0.206 19.199 19.000 -0.010 0.000 1.170 78 A HN 2.125 nan 8.150 nan 0.000 0.490 79 Y N 0.292 120.421 120.300 -0.285 0.000 2.728 79 Y HA 0.079 4.629 4.550 -0.001 0.000 0.320 79 Y C 1.356 177.088 175.900 -0.281 0.000 0.900 79 Y CA 0.224 58.018 58.100 -0.511 0.000 0.942 79 Y CB -0.463 37.247 38.460 -1.251 0.000 1.426 79 Y HN 0.576 nan 8.280 nan 0.000 0.566 80 K N 1.052 121.138 120.400 -0.524 0.000 2.152 80 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 80 K C -0.215 176.327 176.600 -0.096 0.000 1.048 80 K CA 1.885 57.993 56.287 -0.297 0.000 0.933 80 K CB -0.033 32.237 32.500 -0.383 0.000 0.721 80 K HN 0.253 nan 8.250 nan 0.000 0.447 81 D N 1.059 121.416 120.400 -0.073 0.000 2.441 81 D HA 0.219 4.858 4.640 -0.000 0.000 0.231 81 D C -2.150 174.181 176.300 0.052 0.000 1.073 81 D CA -2.865 51.128 54.000 -0.011 0.000 0.850 81 D CB 1.884 42.668 40.800 -0.026 0.000 1.062 81 D HN -0.124 nan 8.370 nan 0.000 0.524 82 P HA 0.032 nan 4.420 nan 0.000 0.230 82 P C 0.199 177.671 177.300 0.287 0.000 1.158 82 P CA 0.535 63.738 63.100 0.172 0.000 0.769 82 P CB 0.465 32.257 31.700 0.153 0.000 0.807 83 D N -1.509 118.980 120.400 0.149 0.000 2.339 83 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 83 D C 0.260 176.442 176.300 -0.197 0.000 1.050 83 D CA 0.597 54.584 54.000 -0.021 0.000 0.856 83 D CB -0.218 40.521 40.800 -0.102 0.000 0.922 83 D HN 0.101 nan 8.370 nan 0.000 0.518 84 D N 0.209 120.620 120.400 0.019 0.000 2.639 84 D HA -0.002 4.637 4.640 -0.000 0.000 0.233 84 D C 0.702 177.111 176.300 0.182 0.000 1.161 84 D CA -0.551 53.456 54.000 0.011 0.000 1.003 84 D CB -0.095 40.706 40.800 0.000 0.000 1.034 84 D HN -0.019 nan 8.370 nan 0.000 0.514 85 W N 1.914 123.227 121.300 0.022 0.000 2.363 85 W HA -0.034 4.626 4.660 -0.001 0.000 0.296 85 W C 2.120 178.657 176.519 0.030 0.000 1.212 85 W CA 0.598 57.962 57.345 0.032 0.000 1.260 85 W CB -1.414 28.067 29.460 0.034 0.000 1.131 85 W HN 0.397 nan 8.180 nan 0.000 0.530 86 A N 0.487 123.446 122.820 0.231 0.000 1.883 86 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 86 A C 1.999 179.643 177.584 0.100 0.000 1.186 86 A CA 2.321 54.438 52.037 0.133 0.000 0.624 86 A CB -0.821 18.222 19.000 0.072 0.000 0.822 86 A HN 0.216 nan 8.150 nan 0.000 0.444 87 E N 0.449 120.698 120.200 0.082 0.000 2.051 87 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 87 E C 1.464 178.112 176.600 0.079 0.000 0.991 87 E CA 1.678 58.113 56.400 0.058 0.000 0.799 87 E CB -0.323 29.392 29.700 0.025 0.000 0.748 87 E HN 0.544 nan 8.360 nan 0.000 0.449 88 D N 0.020 120.489 120.400 0.115 0.000 2.104 88 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 88 D C 1.804 178.180 176.300 0.127 0.000 0.994 88 D CA 1.835 55.916 54.000 0.135 0.000 0.830 88 D CB -0.645 40.258 40.800 0.172 0.000 0.959 88 D HN 0.318 nan 8.370 nan 0.000 0.452 89 A N 0.996 123.890 122.820 0.124 0.000 1.902 89 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 89 A C 2.304 179.938 177.584 0.082 0.000 1.181 89 A CA 2.436 54.534 52.037 0.102 0.000 0.623 89 A CB -0.798 18.265 19.000 0.105 0.000 0.818 89 A HN 0.246 nan 8.150 nan 0.000 0.443 90 A N -0.997 121.867 122.820 0.073 0.000 1.845 90 A HA -0.096 4.223 4.320 -0.000 0.000 0.215 90 A C 2.358 179.975 177.584 0.055 0.000 1.195 90 A CA 2.422 54.489 52.037 0.051 0.000 0.616 90 A CB -1.341 17.683 19.000 0.042 0.000 0.832 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 T N 0.565 115.161 114.554 0.069 0.000 2.701 91 T HA -0.097 4.252 4.350 -0.000 0.000 0.263 91 T C 1.778 176.553 174.700 0.125 0.000 1.040 91 T CA 1.476 63.627 62.100 0.085 0.000 1.147 91 T CB -0.369 68.543 68.868 0.073 0.000 0.865 91 T HN 0.487 nan 8.240 nan 0.000 0.426 92 N N 0.637 119.418 118.700 0.135 0.000 2.300 92 N HA 0.029 4.768 4.740 -0.000 0.000 0.179 92 N C 1.833 177.435 175.510 0.152 0.000 1.016 92 N CA 0.592 53.740 53.050 0.163 0.000 0.876 92 N CB -0.186 38.404 38.487 0.173 0.000 0.979 92 N HN 0.250 nan 8.380 nan 0.000 0.432 93 V N 0.859 120.844 119.914 0.118 0.000 2.490 93 V HA 0.023 4.143 4.120 -0.000 0.000 0.238 93 V C 2.243 178.344 176.094 0.012 0.000 1.056 93 V CA 0.780 63.147 62.300 0.112 0.000 1.075 93 V CB -0.382 31.518 31.823 0.129 0.000 0.746 93 V HN 0.072 nan 8.190 nan 0.000 0.479 94 Q N 0.767 120.561 119.800 -0.011 0.000 2.119 94 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 94 Q C 2.331 178.298 176.000 -0.054 0.000 0.972 94 Q CA 1.856 57.618 55.803 -0.069 0.000 0.847 94 Q CB -0.749 27.963 28.738 -0.043 0.000 0.903 94 Q HN 0.676 nan 8.270 nan 0.000 0.433 95 G N 0.245 109.054 108.800 0.014 0.000 2.440 95 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 95 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 95 G C 1.667 176.544 174.900 -0.039 0.000 1.154 95 G CA 1.097 46.222 45.100 0.042 0.000 0.767 95 G HN 0.313 nan 8.290 nan 0.000 0.552 96 S N 0.491 116.187 115.700 -0.008 0.000 2.368 96 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 96 S C 2.284 176.780 174.600 -0.172 0.000 1.029 96 S CA 0.870 58.989 58.200 -0.135 0.000 0.988 96 S CB -0.214 63.031 63.200 0.075 0.000 0.838 96 S HN 0.383 nan 8.310 nan 0.000 0.462 97 I N 2.272 122.745 120.570 -0.163 0.000 2.163 97 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 97 I C 2.182 178.174 176.117 -0.210 0.000 1.085 97 I CA 1.011 62.168 61.300 -0.237 0.000 1.347 97 I CB -0.539 37.221 38.000 -0.400 0.000 1.044 97 I HN 0.217 nan 8.210 nan 0.000 0.408 98 N N 0.622 119.210 118.700 -0.186 0.000 2.069 98 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 98 N C 1.897 177.270 175.510 -0.229 0.000 1.031 98 N CA 1.306 54.251 53.050 -0.175 0.000 0.852 98 N CB -0.689 37.730 38.487 -0.114 0.000 1.018 98 N HN 0.162 nan 8.380 nan 0.000 0.423 99 V N 1.332 121.103 119.914 -0.239 0.000 2.407 99 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 99 V C 2.336 178.267 176.094 -0.271 0.000 1.055 99 V CA 1.715 63.860 62.300 -0.258 0.000 1.049 99 V CB -0.941 30.660 31.823 -0.370 0.000 0.662 99 V HN 0.316 nan 8.190 nan 0.000 0.455 100 A N -0.220 122.464 122.820 -0.227 0.000 1.855 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 100 A C 2.303 179.779 177.584 -0.180 0.000 1.191 100 A CA 1.539 53.480 52.037 -0.159 0.000 0.613 100 A CB -0.460 18.481 19.000 -0.098 0.000 0.829 100 A HN 0.379 nan 8.150 nan 0.000 0.442 101 K N 0.089 120.372 120.400 -0.195 0.000 2.044 101 K HA -0.159 4.160 4.320 -0.000 0.000 0.210 101 K C 2.270 178.706 176.600 -0.274 0.000 1.049 101 K CA 1.576 57.746 56.287 -0.194 0.000 0.927 101 K CB -0.985 31.408 32.500 -0.178 0.000 0.713 101 K HN 0.471 nan 8.250 nan 0.000 0.443 102 A N 1.376 123.929 122.820 -0.445 0.000 1.877 102 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 102 A C 2.462 179.577 177.584 -0.781 0.000 1.186 102 A CA 2.249 53.828 52.037 -0.764 0.000 0.620 102 A CB -0.739 17.479 19.000 -1.303 0.000 0.822 102 A HN 0.321 nan 8.150 nan 0.000 0.443 103 A N -0.832 121.619 122.820 -0.616 0.000 1.940 103 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 103 A C 2.491 180.036 177.584 -0.065 0.000 1.176 103 A CA 2.324 54.297 52.037 -0.107 0.000 0.631 103 A CB -0.950 18.062 19.000 0.021 0.000 0.814 103 A HN 0.565 nan 8.150 nan 0.000 0.446 104 S N -0.906 114.725 115.700 -0.115 0.000 2.368 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 104 S C 2.123 176.685 174.600 -0.064 0.000 1.029 104 S CA 1.729 59.885 58.200 -0.073 0.000 0.988 104 S CB -0.291 62.863 63.200 -0.078 0.000 0.838 104 S HN 0.590 nan 8.310 nan 0.000 0.462 105 K N 0.420 120.763 120.400 -0.095 0.000 2.057 105 K HA 0.032 4.351 4.320 -0.000 0.000 0.207 105 K C 1.830 178.414 176.600 -0.026 0.000 1.049 105 K CA 1.173 57.419 56.287 -0.069 0.000 0.931 105 K CB -0.354 32.086 32.500 -0.100 0.000 0.714 105 K HN 0.398 nan 8.250 nan 0.000 0.440 106 A N 0.439 123.260 122.820 0.002 0.000 2.235 106 A HA 0.137 4.457 4.320 -0.000 0.000 0.208 106 A C 1.089 178.700 177.584 0.044 0.000 1.172 106 A CA 0.738 52.820 52.037 0.075 0.000 0.786 106 A CB -0.566 18.581 19.000 0.246 0.000 0.804 106 A HN 0.484 nan 8.150 nan 0.000 0.479 107 G N 0.485 109.291 108.800 0.010 0.000 2.450 107 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.302 107 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.302 107 G C 0.550 175.438 174.900 -0.019 0.000 0.957 107 G CA 0.660 45.755 45.100 -0.009 0.000 1.005 107 G HN 1.862 nan 8.290 nan 0.000 0.514 108 V N -2.856 117.059 119.914 0.000 0.000 3.083 108 V HA 0.200 4.319 4.120 -0.000 0.000 0.303 108 V C 1.547 177.571 176.094 -0.117 0.000 1.151 108 V CA 1.331 63.599 62.300 -0.052 0.000 1.275 108 V CB 0.553 32.386 31.823 0.018 0.000 0.950 108 V HN 0.398 nan 8.190 nan 0.000 0.506 109 K N 1.904 122.149 120.400 -0.258 0.000 2.167 109 K HA 0.198 4.518 4.320 -0.000 0.000 0.203 109 K C 0.252 176.778 176.600 -0.123 0.000 1.052 109 K CA 0.893 57.047 56.287 -0.220 0.000 0.956 109 K CB 0.074 32.380 32.500 -0.325 0.000 0.735 109 K HN 0.672 nan 8.250 nan 0.000 0.451 110 R N 0.413 120.840 120.500 -0.121 0.000 2.522 110 R HA 0.277 4.617 4.340 -0.000 0.000 0.273 110 R C -1.634 174.697 176.300 0.051 0.000 1.133 110 R CA -0.438 55.680 56.100 0.032 0.000 0.969 110 R CB 1.166 31.567 30.300 0.169 0.000 1.235 110 R HN 0.018 nan 8.270 nan 0.000 0.433 111 L N 3.666 124.918 121.223 0.048 0.000 2.296 111 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 111 L C -1.003 175.883 176.870 0.026 0.000 1.023 111 L CA -1.135 53.731 54.840 0.043 0.000 0.812 111 L CB 1.344 43.423 42.059 0.033 0.000 1.223 111 L HN 0.489 nan 8.230 nan 0.000 0.421 112 L N 5.286 126.500 121.223 -0.016 0.000 2.287 112 L HA 0.511 4.850 4.340 -0.000 0.000 0.287 112 L C -0.742 175.955 176.870 -0.288 0.000 1.022 112 L CA 0.067 54.837 54.840 -0.117 0.000 0.814 112 L CB 1.311 43.301 42.059 -0.114 0.000 1.217 112 L HN 0.651 nan 8.230 nan 0.000 0.420 113 N N 3.495 122.039 118.700 -0.260 0.000 2.417 113 N HA 0.622 5.361 4.740 -0.000 0.000 0.300 113 N C -1.607 173.676 175.510 -0.378 0.000 1.102 113 N CA -0.300 52.590 53.050 -0.267 0.000 0.886 113 N CB 0.958 39.430 38.487 -0.025 0.000 1.203 113 N HN 0.320 nan 8.380 nan 0.000 0.496 114 F N 0.806 120.796 119.950 0.065 0.000 2.469 114 F HA 0.457 4.984 4.527 -0.000 0.000 0.332 114 F C 0.214 176.002 175.800 -0.020 0.000 1.103 114 F CA -0.734 57.285 58.000 0.032 0.000 0.979 114 F CB 1.765 40.784 39.000 0.032 0.000 1.137 114 F HN 0.360 nan 8.300 nan 0.000 0.463 115 Q N 1.125 121.013 119.800 0.147 0.000 2.356 115 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 115 Q C -0.593 175.350 176.000 -0.095 0.000 1.058 115 Q CA -0.583 55.211 55.803 -0.016 0.000 0.802 115 Q CB 2.101 30.807 28.738 -0.054 0.000 1.303 115 Q HN 0.689 nan 8.270 nan 0.000 0.444 116 T N 2.021 116.444 114.554 -0.219 0.000 2.884 116 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 116 T C 0.818 175.366 174.700 -0.253 0.000 0.998 116 T CA 0.358 62.287 62.100 -0.285 0.000 1.124 116 T CB 0.564 69.103 68.868 -0.549 0.000 0.931 116 T HN 0.710 nan 8.240 nan 0.000 0.531 117 A N 4.699 127.430 122.820 -0.150 0.000 2.248 117 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 117 A C 2.120 179.668 177.584 -0.061 0.000 1.174 117 A CA 0.711 52.728 52.037 -0.034 0.000 0.750 117 A CB -0.640 18.405 19.000 0.075 0.000 0.780 117 A HN 0.898 nan 8.150 nan 0.000 0.478 118 L N -0.243 120.867 121.223 -0.189 0.000 2.362 118 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 118 L C 2.758 179.485 176.870 -0.238 0.000 1.134 118 L CA 0.970 55.679 54.840 -0.219 0.000 0.807 118 L CB -0.792 41.079 42.059 -0.313 0.000 0.927 118 L HN 0.788 nan 8.230 nan 0.000 0.447 119 C N -1.534 117.581 119.300 -0.308 0.000 2.403 119 C HA -0.215 4.244 4.460 -0.000 0.000 0.282 119 C C 2.344 177.180 174.990 -0.256 0.000 1.297 119 C CA 0.192 59.008 59.018 -0.336 0.000 1.785 119 C CB -1.512 25.948 27.740 -0.467 0.000 1.963 119 C HN 0.473 nan 8.230 nan 0.000 0.507 120 Y N 2.383 122.643 120.300 -0.067 0.000 2.511 120 Y HA 0.362 4.912 4.550 -0.001 0.000 0.279 120 Y C 2.246 178.155 175.900 0.016 0.000 1.157 120 Y CA 0.508 58.592 58.100 -0.026 0.000 1.300 120 Y CB -1.010 37.436 38.460 -0.023 0.000 1.052 120 Y HN 0.617 nan 8.280 nan 0.000 0.529 121 G N 1.057 109.941 108.800 0.140 0.000 2.651 121 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.315 121 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.315 121 G C 0.158 175.238 174.900 0.299 0.000 1.258 121 G CA 0.218 45.464 45.100 0.243 0.000 1.002 121 G HN 0.362 nan 8.290 nan 0.000 0.551 122 R N 2.253 122.921 120.500 0.280 0.000 2.205 122 R HA 0.431 4.771 4.340 -0.000 0.000 0.342 122 R C -2.018 174.334 176.300 0.088 0.000 1.058 122 R CA -1.090 55.102 56.100 0.153 0.000 0.904 122 R CB 1.115 31.455 30.300 0.067 0.000 1.089 122 R HN 0.434 nan 8.270 nan 0.000 0.471 123 P HA 0.091 nan 4.420 nan 0.000 0.274 123 P C -0.195 177.101 177.300 -0.006 0.000 1.231 123 P CA -0.244 62.863 63.100 0.011 0.000 0.790 123 P CB 1.457 33.127 31.700 -0.049 0.000 0.951 124 A N 1.840 124.650 122.820 -0.017 0.000 2.081 124 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 124 A C 0.723 178.289 177.584 -0.030 0.000 1.158 124 A CA 1.034 53.060 52.037 -0.018 0.000 0.724 124 A CB -0.324 18.667 19.000 -0.014 0.000 0.826 124 A HN 0.598 nan 8.150 nan 0.000 0.463 125 T N -0.115 114.409 114.554 -0.050 0.000 2.928 125 T HA 0.548 4.897 4.350 -0.000 0.000 0.296 125 T C -1.071 173.584 174.700 -0.075 0.000 1.000 125 T CA -0.354 61.713 62.100 -0.055 0.000 0.989 125 T CB 1.848 70.684 68.868 -0.054 0.000 1.005 125 T HN -0.030 nan 8.240 nan 0.000 0.442 126 V N 4.130 124.009 119.914 -0.059 0.000 2.604 126 V HA 0.497 4.616 4.120 -0.000 0.000 0.305 126 V C -2.126 173.937 176.094 -0.052 0.000 1.043 126 V CA -2.020 60.241 62.300 -0.065 0.000 0.888 126 V CB 1.429 33.222 31.823 -0.051 0.000 0.995 126 V HN 0.736 nan 8.190 nan 0.000 0.429 127 P HA 0.221 nan 4.420 nan 0.000 0.265 127 P C -0.372 176.868 177.300 -0.101 0.000 1.187 127 P CA -0.047 63.016 63.100 -0.063 0.000 0.766 127 P CB 0.295 31.975 31.700 -0.035 0.000 0.820 128 I N 4.898 125.367 120.570 -0.168 0.000 2.505 128 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 128 I C -1.960 174.006 176.117 -0.251 0.000 1.104 128 I CA -1.803 59.315 61.300 -0.304 0.000 1.387 128 I CB 0.313 37.954 38.000 -0.598 0.000 1.404 128 I HN 0.175 nan 8.210 nan 0.000 0.528 129 P HA 0.047 nan 4.420 nan 0.000 0.271 129 P C 0.729 177.982 177.300 -0.078 0.000 1.218 129 P CA -0.326 62.720 63.100 -0.090 0.000 0.780 129 P CB 0.866 32.532 31.700 -0.056 0.000 0.901 130 I N 2.657 123.232 120.570 0.007 0.000 2.567 130 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 130 I C 1.142 177.299 176.117 0.067 0.000 1.184 130 I CA 1.733 63.074 61.300 0.068 0.000 1.451 130 I CB -0.623 37.413 38.000 0.059 0.000 1.089 130 I HN 0.320 nan 8.210 nan 0.000 0.441 131 D N -1.169 119.247 120.400 0.027 0.000 2.328 131 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 131 D C 0.798 177.118 176.300 0.033 0.000 1.072 131 D CA 0.015 54.028 54.000 0.021 0.000 0.850 131 D CB -0.567 40.234 40.800 0.003 0.000 0.922 131 D HN 0.145 nan 8.370 nan 0.000 0.516 132 S N 2.085 117.812 115.700 0.045 0.000 2.579 132 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 132 S C -2.107 172.571 174.600 0.131 0.000 1.345 132 S CA -0.789 57.442 58.200 0.050 0.000 1.031 132 S CB 0.599 63.773 63.200 -0.043 0.000 0.892 132 S HN 0.272 nan 8.310 nan 0.000 0.529 133 P HA 0.134 nan 4.420 nan 0.000 0.271 133 P C -0.229 177.154 177.300 0.138 0.000 1.216 133 P CA -0.401 62.750 63.100 0.085 0.000 0.776 133 P CB -0.043 31.686 31.700 0.048 0.000 0.881 134 T N -1.330 113.254 114.554 0.049 0.000 2.919 134 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 134 T C 0.467 175.176 174.700 0.014 0.000 1.031 134 T CA -0.448 61.645 62.100 -0.011 0.000 1.127 134 T CB 0.451 69.254 68.868 -0.108 0.000 0.952 134 T HN 0.508 nan 8.240 nan 0.000 0.540 135 A N 3.276 126.113 122.820 0.028 0.000 3.214 135 A HA 0.450 4.769 4.320 -0.000 0.000 0.203 135 A C -2.688 174.953 177.584 0.094 0.000 0.960 135 A CA -1.041 51.033 52.037 0.062 0.000 1.113 135 A CB 0.288 19.343 19.000 0.092 0.000 1.280 135 A HN 0.721 nan 8.150 nan 0.000 0.573 136 P HA 0.386 nan 4.420 nan 0.000 0.272 136 P C -0.207 177.115 177.300 0.036 0.000 1.223 136 P CA 0.058 63.123 63.100 -0.059 0.000 0.784 136 P CB 0.367 31.984 31.700 -0.139 0.000 0.923 137 F N -1.561 118.361 119.950 -0.046 0.000 2.825 137 F HA 0.330 4.857 4.527 -0.001 0.000 0.322 137 F C 0.023 175.793 175.800 -0.050 0.000 1.127 137 F CA -0.592 57.379 58.000 -0.049 0.000 1.164 137 F CB -0.415 38.570 39.000 -0.026 0.000 1.101 137 F HN 0.192 nan 8.300 nan 0.000 0.529 138 T N -3.336 111.035 114.554 -0.306 0.000 2.924 138 T HA 0.356 4.705 4.350 -0.000 0.000 0.291 138 T C 0.870 175.487 174.700 -0.138 0.000 1.045 138 T CA 0.067 62.056 62.100 -0.185 0.000 1.015 138 T CB 1.671 70.411 68.868 -0.214 0.000 1.103 138 T HN 0.032 nan 8.240 nan 0.000 0.496 139 S N 0.209 115.852 115.700 -0.096 0.000 2.368 139 S HA -0.227 4.242 4.470 -0.000 0.000 0.226 139 S C 1.614 176.254 174.600 0.066 0.000 1.044 139 S CA 1.665 59.819 58.200 -0.077 0.000 1.062 139 S CB -0.936 62.313 63.200 0.081 0.000 0.931 139 S HN 0.710 nan 8.310 nan 0.000 0.440 140 Y N 2.079 122.362 120.300 -0.028 0.000 2.097 140 Y HA -0.018 4.531 4.550 -0.000 0.000 0.282 140 Y C 2.564 178.425 175.900 -0.066 0.000 1.152 140 Y CA 1.426 59.519 58.100 -0.011 0.000 1.136 140 Y CB -1.304 37.157 38.460 0.003 0.000 0.975 140 Y HN 0.295 nan 8.280 nan 0.000 0.498 141 G N -0.082 108.638 108.800 -0.135 0.000 2.418 141 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 141 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 141 G C 1.863 176.654 174.900 -0.181 0.000 1.158 141 G CA 1.153 46.092 45.100 -0.269 0.000 0.771 141 G HN 0.471 nan 8.290 nan 0.000 0.545 142 I N 1.663 122.155 120.570 -0.129 0.000 2.202 142 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 142 I C 3.216 179.299 176.117 -0.056 0.000 1.091 142 I CA 1.469 62.708 61.300 -0.101 0.000 1.368 142 I CB -0.230 37.698 38.000 -0.119 0.000 1.058 142 I HN 0.321 nan 8.210 nan 0.000 0.410 143 S N 0.805 116.496 115.700 -0.014 0.000 2.356 143 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 143 S C 2.061 176.687 174.600 0.043 0.000 1.032 143 S CA 0.771 58.998 58.200 0.044 0.000 1.005 143 S CB -0.345 62.913 63.200 0.096 0.000 0.867 143 S HN 0.254 nan 8.310 nan 0.000 0.449 144 K N 1.120 121.521 120.400 0.001 0.000 2.097 144 K HA -0.016 4.303 4.320 -0.000 0.000 0.206 144 K C 2.377 178.936 176.600 -0.068 0.000 1.049 144 K CA 1.628 57.889 56.287 -0.043 0.000 0.933 144 K CB -1.253 31.132 32.500 -0.192 0.000 0.717 144 K HN 0.505 nan 8.250 nan 0.000 0.442 145 T N 1.299 115.790 114.554 -0.105 0.000 2.746 145 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 145 T C 1.950 176.601 174.700 -0.083 0.000 1.039 145 T CA 1.541 63.570 62.100 -0.119 0.000 1.142 145 T CB -0.164 68.623 68.868 -0.135 0.000 0.866 145 T HN 0.337 nan 8.240 nan 0.000 0.444 146 A N 1.320 124.115 122.820 -0.041 0.000 1.873 146 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 146 A C 2.639 180.282 177.584 0.098 0.000 1.186 146 A CA 1.754 53.780 52.037 -0.018 0.000 0.616 146 A CB -1.381 17.657 19.000 0.064 0.000 0.823 146 A HN 0.496 nan 8.150 nan 0.000 0.442 147 G N -0.308 108.584 108.800 0.152 0.000 2.476 147 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 147 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 147 G C 1.506 176.489 174.900 0.139 0.000 1.164 147 G CA 1.219 46.437 45.100 0.196 0.000 0.768 147 G HN 0.676 nan 8.290 nan 0.000 0.560 148 E N 0.556 120.787 120.200 0.052 0.000 2.110 148 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 148 E C 2.752 179.345 176.600 -0.012 0.000 0.988 148 E CA 1.000 57.408 56.400 0.015 0.000 0.804 148 E CB -0.259 29.419 29.700 -0.037 0.000 0.745 148 E HN 0.345 nan 8.360 nan 0.000 0.458 149 A N 0.379 123.159 122.820 -0.068 0.000 1.902 149 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 149 A C 1.863 179.355 177.584 -0.154 0.000 1.181 149 A CA 1.130 53.077 52.037 -0.151 0.000 0.623 149 A CB -0.793 18.056 19.000 -0.252 0.000 0.818 149 A HN 0.322 nan 8.150 nan 0.000 0.443 150 F N 0.060 119.991 119.950 -0.032 0.000 2.102 150 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 150 F C 2.161 177.937 175.800 -0.041 0.000 1.105 150 F CA 1.353 59.332 58.000 -0.035 0.000 1.239 150 F CB -0.794 38.185 39.000 -0.035 0.000 0.991 150 F HN 0.085 nan 8.300 nan 0.000 0.474 151 L N -0.985 120.326 121.223 0.147 0.000 2.043 151 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 151 L C 2.430 179.322 176.870 0.036 0.000 1.075 151 L CA 1.002 55.877 54.840 0.060 0.000 0.752 151 L CB -0.582 41.502 42.059 0.042 0.000 0.891 151 L HN 0.142 nan 8.230 nan 0.000 0.432 152 M N -1.314 118.298 119.600 0.019 0.000 2.358 152 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 152 M C 1.994 178.293 176.300 -0.001 0.000 1.064 152 M CA 1.519 56.817 55.300 -0.004 0.000 1.093 152 M CB -0.777 31.802 32.600 -0.035 0.000 1.401 152 M HN 0.322 nan 8.290 nan 0.000 0.440 153 M N -1.297 118.313 119.600 0.018 0.000 2.561 153 M HA 0.021 4.500 4.480 -0.000 0.000 0.238 153 M C 0.872 177.187 176.300 0.024 0.000 1.131 153 M CA -0.058 55.256 55.300 0.024 0.000 1.046 153 M CB -0.065 32.568 32.600 0.054 0.000 1.532 153 M HN 0.014 nan 8.290 nan 0.000 0.497 154 S N 1.369 117.080 115.700 0.019 0.000 2.584 154 S HA -0.011 4.459 4.470 -0.000 0.000 0.270 154 S C 0.844 175.443 174.600 -0.001 0.000 1.346 154 S CA -0.357 57.844 58.200 0.003 0.000 1.018 154 S CB 0.601 63.798 63.200 -0.005 0.000 0.899 154 S HN 0.488 nan 8.310 nan 0.000 0.542 155 D N 1.489 121.884 120.400 -0.009 0.000 2.350 155 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 155 D C 0.485 176.780 176.300 -0.008 0.000 1.031 155 D CA 0.072 54.067 54.000 -0.008 0.000 0.861 155 D CB -0.513 40.280 40.800 -0.012 0.000 0.926 155 D HN 0.225 nan 8.370 nan 0.000 0.520 156 V N 1.755 121.664 119.914 -0.009 0.000 2.811 156 V HA 0.173 4.292 4.120 -0.000 0.000 0.302 156 V C -2.050 174.048 176.094 0.007 0.000 1.063 156 V CA -1.235 61.061 62.300 -0.006 0.000 1.088 156 V CB 0.731 32.550 31.823 -0.007 0.000 0.982 156 V HN 0.021 nan 8.190 nan 0.000 0.485 157 P HA 0.188 nan 4.420 nan 0.000 0.270 157 P C -0.843 176.487 177.300 0.050 0.000 1.242 157 P CA 0.121 63.242 63.100 0.033 0.000 0.768 157 P CB 0.369 32.090 31.700 0.034 0.000 0.820 158 V N 5.248 125.199 119.914 0.062 0.000 2.459 158 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 158 V C 0.184 176.356 176.094 0.131 0.000 1.029 158 V CA -0.698 61.646 62.300 0.072 0.000 0.874 158 V CB 2.197 34.046 31.823 0.044 0.000 0.985 158 V HN 0.187 nan 8.190 nan 0.000 0.438 159 V N 3.627 123.628 119.914 0.145 0.000 2.384 159 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 159 V C 0.205 176.387 176.094 0.145 0.000 1.020 159 V CA -0.152 62.291 62.300 0.239 0.000 0.850 159 V CB 1.775 33.746 31.823 0.247 0.000 0.987 159 V HN 0.870 nan 8.190 nan 0.000 0.436 160 S N 6.332 122.134 115.700 0.170 0.000 2.498 160 S HA 0.611 5.080 4.470 -0.000 0.000 0.324 160 S C -0.622 174.070 174.600 0.154 0.000 1.071 160 S CA -0.582 57.677 58.200 0.099 0.000 1.113 160 S CB 0.252 63.474 63.200 0.036 0.000 0.976 160 S HN 0.590 nan 8.310 nan 0.000 0.462 161 L N 5.272 126.596 121.223 0.169 0.000 2.261 161 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 161 L C 0.244 177.208 176.870 0.157 0.000 1.059 161 L CA -0.723 54.232 54.840 0.193 0.000 0.816 161 L CB 0.593 42.789 42.059 0.228 0.000 1.191 161 L HN 0.488 nan 8.230 nan 0.000 0.431 162 R N 3.921 124.486 120.500 0.109 0.000 2.351 162 R HA 0.389 4.728 4.340 -0.000 0.000 0.318 162 R C -0.725 175.622 176.300 0.078 0.000 1.055 162 R CA 0.238 56.379 56.100 0.068 0.000 0.968 162 R CB 0.193 30.546 30.300 0.089 0.000 0.974 162 R HN 0.489 nan 8.270 nan 0.000 0.439 163 L N 2.616 123.856 121.223 0.028 0.000 2.317 163 L HA 0.556 4.895 4.340 -0.000 0.000 0.281 163 L C 0.673 177.522 176.870 -0.034 0.000 1.024 163 L CA -1.023 53.812 54.840 -0.008 0.000 0.810 163 L CB 1.761 43.768 42.059 -0.086 0.000 1.240 163 L HN 0.688 nan 8.230 nan 0.000 0.427 164 A N 3.188 125.996 122.820 -0.020 0.000 2.325 164 A HA 0.174 4.494 4.320 -0.000 0.000 0.260 164 A C 0.092 177.592 177.584 -0.140 0.000 1.133 164 A CA -0.424 51.572 52.037 -0.067 0.000 0.801 164 A CB 0.033 19.030 19.000 -0.005 0.000 1.092 164 A HN 0.787 nan 8.150 nan 0.000 0.504 165 N N 0.068 118.632 118.700 -0.227 0.000 2.431 165 N HA 0.251 4.991 4.740 -0.000 0.000 0.265 165 N C -0.817 174.631 175.510 -0.103 0.000 1.184 165 N CA 0.092 53.014 53.050 -0.214 0.000 0.943 165 N CB 0.969 39.243 38.487 -0.355 0.000 1.080 165 N HN 0.312 nan 8.380 nan 0.000 0.477 166 V N 2.234 122.043 119.914 -0.175 0.000 2.432 166 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 166 V C 0.888 176.878 176.094 -0.175 0.000 1.043 166 V CA -0.652 61.519 62.300 -0.214 0.000 0.925 166 V CB 1.028 32.566 31.823 -0.475 0.000 0.985 166 V HN 0.668 nan 8.190 nan 0.000 0.466 167 T N 1.749 116.227 114.554 -0.127 0.000 2.902 167 T HA 0.913 5.263 4.350 -0.000 0.000 0.283 167 T C 0.131 174.690 174.700 -0.235 0.000 1.009 167 T CA 0.057 62.058 62.100 -0.165 0.000 1.051 167 T CB 1.892 70.675 68.868 -0.142 0.000 0.999 167 T HN 1.316 nan 8.240 nan 0.000 0.474 168 G N 1.394 109.999 108.800 -0.324 0.000 2.323 168 G HA2 0.480 4.439 3.960 -0.000 0.000 0.291 168 G HA3 0.480 4.439 3.960 -0.000 0.000 0.291 168 G C -3.331 171.166 174.900 -0.672 0.000 1.278 168 G CA -1.097 43.763 45.100 -0.399 0.000 0.860 168 G HN 0.645 nan 8.290 nan 0.000 0.504 169 P HA 0.200 nan 4.420 nan 0.000 0.259 169 P C 0.369 177.134 177.300 -0.893 0.000 1.163 169 P CA 0.815 63.155 63.100 -1.267 0.000 0.760 169 P CB 0.172 31.630 31.700 -0.403 0.000 0.762 170 R N -1.020 118.754 120.500 -1.209 0.000 3.963 170 R HA -0.207 4.133 4.340 -0.000 0.000 0.394 170 R C 0.096 176.280 176.300 -0.193 0.000 1.131 170 R CA 0.112 55.972 56.100 -0.401 0.000 1.059 170 R CB -2.203 28.008 30.300 -0.148 0.000 1.614 170 R HN 0.314 nan 8.270 nan 0.000 0.546 171 L N 0.569 121.657 121.223 -0.225 0.000 2.433 171 L HA 0.307 4.646 4.340 -0.000 0.000 0.275 171 L C 0.887 177.814 176.870 0.096 0.000 1.128 171 L CA 1.141 55.940 54.840 -0.070 0.000 0.875 171 L CB 1.141 43.138 42.059 -0.104 0.000 1.171 171 L HN 0.222 nan 8.230 nan 0.000 0.463 172 A N 6.520 129.370 122.820 0.050 0.000 2.603 172 A HA 0.418 4.738 4.320 -0.000 0.000 0.277 172 A C 0.058 177.652 177.584 0.018 0.000 1.158 172 A CA -0.048 52.013 52.037 0.039 0.000 0.962 172 A CB -0.394 18.632 19.000 0.042 0.000 1.189 172 A HN 0.721 nan 8.150 nan 0.000 0.552 173 I N -5.112 115.473 120.570 0.024 0.000 3.002 173 I HA 0.936 5.105 4.170 -0.000 0.000 0.310 173 I C 0.409 176.530 176.117 0.008 0.000 1.087 173 I CA -0.352 60.959 61.300 0.017 0.000 1.017 173 I CB 1.859 39.876 38.000 0.029 0.000 1.226 173 I HN 0.696 nan 8.210 nan 0.000 0.443 174 G N 3.191 111.987 108.800 -0.006 0.000 2.660 174 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.247 174 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.247 174 G C -2.389 172.444 174.900 -0.112 0.000 1.328 174 G CA -0.213 44.873 45.100 -0.024 0.000 0.884 174 G HN 0.630 nan 8.290 nan 0.000 0.531 175 P HA 0.027 nan 4.420 nan 0.000 0.221 175 P C 2.071 179.076 177.300 -0.493 0.000 1.150 175 P CA 1.533 64.285 63.100 -0.579 0.000 0.800 175 P CB 0.098 31.563 31.700 -0.392 0.000 0.787 176 I N 1.830 122.332 120.570 -0.114 0.000 2.133 176 I HA -0.090 4.080 4.170 -0.000 0.000 0.238 176 I C -0.167 176.034 176.117 0.141 0.000 1.074 176 I CA 1.567 62.887 61.300 0.033 0.000 1.342 176 I CB -2.235 35.777 38.000 0.021 0.000 1.053 176 I HN 0.007 nan 8.210 nan 0.000 0.404 177 P HA -0.100 nan 4.420 nan 0.000 0.221 177 P C 1.523 178.843 177.300 0.034 0.000 1.150 177 P CA 1.539 64.654 63.100 0.025 0.000 0.800 177 P CB -0.208 31.420 31.700 -0.120 0.000 0.787 178 T N -0.257 114.274 114.554 -0.038 0.000 2.746 178 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 178 T C 1.493 176.259 174.700 0.111 0.000 1.039 178 T CA 1.283 63.362 62.100 -0.035 0.000 1.142 178 T CB -0.698 68.076 68.868 -0.158 0.000 0.866 178 T HN -0.049 nan 8.240 nan 0.000 0.444 179 F N 0.247 120.291 119.950 0.156 0.000 2.163 179 F HA 0.114 4.641 4.527 -0.001 0.000 0.297 179 F C 2.160 178.044 175.800 0.140 0.000 1.094 179 F CA -0.456 57.646 58.000 0.170 0.000 1.290 179 F CB -1.380 37.727 39.000 0.179 0.000 1.017 179 F HN 0.152 nan 8.300 nan 0.000 0.483 180 Y N 1.294 121.722 120.300 0.213 0.000 2.081 180 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 180 Y C 2.372 178.324 175.900 0.087 0.000 1.163 180 Y CA 2.114 60.294 58.100 0.133 0.000 1.135 180 Y CB -0.377 38.170 38.460 0.146 0.000 0.970 180 Y HN -0.048 nan 8.280 nan 0.000 0.498 181 K N -0.405 120.097 120.400 0.171 0.000 2.097 181 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 181 K C 2.239 178.856 176.600 0.029 0.000 1.050 181 K CA 1.517 57.836 56.287 0.054 0.000 0.938 181 K CB -0.131 32.416 32.500 0.079 0.000 0.718 181 K HN 0.339 nan 8.250 nan 0.000 0.442 182 R N 0.543 121.105 120.500 0.104 0.000 2.075 182 R HA 0.033 4.372 4.340 -0.000 0.000 0.226 182 R C 2.350 178.708 176.300 0.096 0.000 1.114 182 R CA 0.724 56.898 56.100 0.122 0.000 0.972 182 R CB -0.209 30.218 30.300 0.211 0.000 0.869 182 R HN 0.112 nan 8.270 nan 0.000 0.437 183 L N 0.816 122.096 121.223 0.095 0.000 2.083 183 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 183 L C 2.152 179.001 176.870 -0.035 0.000 1.083 183 L CA 1.476 56.338 54.840 0.038 0.000 0.752 183 L CB -0.228 41.831 42.059 -0.001 0.000 0.899 183 L HN 0.113 nan 8.230 nan 0.000 0.433 184 K N -0.198 120.139 120.400 -0.104 0.000 2.217 184 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 184 K C 1.816 178.373 176.600 -0.070 0.000 1.051 184 K CA 1.080 57.284 56.287 -0.137 0.000 0.952 184 K CB -0.067 32.275 32.500 -0.263 0.000 0.736 184 K HN 0.249 nan 8.250 nan 0.000 0.453 185 A N 0.269 123.068 122.820 -0.035 0.000 2.275 185 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 185 A C 1.169 178.758 177.584 0.009 0.000 1.201 185 A CA 0.520 52.552 52.037 -0.009 0.000 0.843 185 A CB -0.207 18.797 19.000 0.006 0.000 0.873 185 A HN 0.337 nan 8.150 nan 0.000 0.492 186 G N -0.450 108.359 108.800 0.014 0.000 2.221 186 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 186 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 186 G C -0.040 174.889 174.900 0.048 0.000 1.041 186 G CA 0.498 45.615 45.100 0.028 0.000 0.807 186 G HN 0.650 nan 8.290 nan 0.000 0.502 187 Q N -0.436 119.404 119.800 0.067 0.000 2.235 187 Q HA 0.468 4.807 4.340 -0.000 0.000 0.250 187 Q C 0.469 176.539 176.000 0.116 0.000 0.909 187 Q CA -0.584 55.271 55.803 0.085 0.000 0.910 187 Q CB 1.173 29.967 28.738 0.094 0.000 1.223 187 Q HN 0.352 nan 8.270 nan 0.000 0.432 188 K N 1.078 121.541 120.400 0.106 0.000 2.451 188 K HA 0.112 4.431 4.320 -0.000 0.000 0.280 188 K C -0.894 175.809 176.600 0.171 0.000 1.020 188 K CA -0.140 56.215 56.287 0.114 0.000 1.008 188 K CB 0.374 32.925 32.500 0.085 0.000 0.917 188 K HN 0.531 nan 8.250 nan 0.000 0.478 189 C N 3.531 122.929 119.300 0.164 0.000 2.391 189 C HA 0.522 4.981 4.460 -0.000 0.000 0.339 189 C C -0.402 174.669 174.990 0.134 0.000 1.205 189 C CA -0.982 58.168 59.018 0.220 0.000 1.937 189 C CB -0.323 27.544 27.740 0.212 0.000 2.341 189 C HN 0.778 nan 8.230 nan 0.000 0.516 190 F N 0.943 120.952 119.950 0.099 0.000 2.482 190 F HA 0.694 5.221 4.527 -0.001 0.000 0.331 190 F C -0.603 175.273 175.800 0.127 0.000 1.115 190 F CA -1.312 56.711 58.000 0.038 0.000 0.955 190 F CB 0.084 39.121 39.000 0.062 0.000 1.136 190 F HN 0.470 nan 8.300 nan 0.000 0.452 191 C N 4.091 123.234 119.300 -0.261 0.000 2.273 191 C HA 0.641 5.101 4.460 -0.000 0.000 0.328 191 C C 0.387 175.326 174.990 -0.086 0.000 1.275 191 C CA -0.712 58.167 59.018 -0.233 0.000 1.704 191 C CB -0.010 27.622 27.740 -0.179 0.000 2.326 191 C HN 0.983 nan 8.230 nan 0.000 0.517 192 S N 0.937 116.585 115.700 -0.086 0.000 2.593 192 S HA 0.150 4.620 4.470 -0.000 0.000 0.269 192 S C -0.173 174.472 174.600 0.075 0.000 1.334 192 S CA -0.354 57.911 58.200 0.109 0.000 1.015 192 S CB 0.568 63.875 63.200 0.178 0.000 0.912 192 S HN 0.765 nan 8.310 nan 0.000 0.541 193 D N 1.393 121.844 120.400 0.085 0.000 2.713 193 D HA 0.256 4.895 4.640 -0.000 0.000 0.229 193 D C 0.072 176.410 176.300 0.064 0.000 1.136 193 D CA -0.179 53.858 54.000 0.062 0.000 1.010 193 D CB -0.653 40.178 40.800 0.051 0.000 1.084 193 D HN 0.679 nan 8.370 nan 0.000 0.495 194 T N -2.107 112.491 114.554 0.075 0.000 2.924 194 T HA 0.674 5.023 4.350 -0.000 0.000 0.291 194 T C -0.329 174.419 174.700 0.081 0.000 1.045 194 T CA -0.870 61.275 62.100 0.074 0.000 1.015 194 T CB 1.743 70.661 68.868 0.083 0.000 1.103 194 T HN -0.142 nan 8.240 nan 0.000 0.496 195 V N 2.476 122.426 119.914 0.060 0.000 2.555 195 V HA 0.769 4.888 4.120 -0.000 0.000 0.302 195 V C -0.337 175.782 176.094 0.042 0.000 1.038 195 V CA -0.872 61.462 62.300 0.056 0.000 0.887 195 V CB 1.660 33.489 31.823 0.010 0.000 0.991 195 V HN 0.857 nan 8.190 nan 0.000 0.434 196 R N 2.142 122.680 120.500 0.064 0.000 2.855 196 R HA 0.576 4.916 4.340 -0.000 0.000 0.266 196 R C -1.621 174.617 176.300 -0.103 0.000 1.034 196 R CA -0.841 55.208 56.100 -0.085 0.000 0.944 196 R CB 2.178 32.338 30.300 -0.232 0.000 1.219 196 R HN 0.906 nan 8.270 nan 0.000 0.474 197 D N -0.076 120.159 120.400 -0.275 0.000 2.340 197 D HA 0.569 5.208 4.640 -0.000 0.000 0.240 197 D C -0.754 175.279 176.300 -0.445 0.000 1.001 197 D CA -0.384 53.529 54.000 -0.144 0.000 0.888 197 D CB 1.020 41.830 40.800 0.017 0.000 1.310 197 D HN 0.187 nan 8.370 nan 0.000 0.474 198 F N -0.356 119.682 119.950 0.147 0.000 2.556 198 F HA 0.523 5.050 4.527 -0.000 0.000 0.314 198 F C -0.786 175.060 175.800 0.077 0.000 1.106 198 F CA -1.126 56.934 58.000 0.100 0.000 0.911 198 F CB 2.198 41.280 39.000 0.137 0.000 1.190 198 F HN 0.213 nan 8.300 nan 0.000 0.448 199 L N 2.632 123.965 121.223 0.183 0.000 2.439 199 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 199 L C -0.862 176.045 176.870 0.062 0.000 0.972 199 L CA -0.311 54.605 54.840 0.128 0.000 0.836 199 L CB 1.593 43.724 42.059 0.121 0.000 1.255 199 L HN 0.587 nan 8.230 nan 0.000 0.404 200 D N 2.964 123.395 120.400 0.051 0.000 2.414 200 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 200 D C 1.275 177.584 176.300 0.014 0.000 1.129 200 D CA 0.002 54.000 54.000 -0.004 0.000 0.885 200 D CB 1.100 41.892 40.800 -0.014 0.000 1.198 200 D HN 0.652 nan 8.370 nan 0.000 0.437 201 M N 2.996 122.569 119.600 -0.046 0.000 2.089 201 M HA -0.245 4.235 4.480 -0.000 0.000 0.257 201 M C 1.976 178.282 176.300 0.010 0.000 1.071 201 M CA 2.212 57.495 55.300 -0.029 0.000 1.096 201 M CB -0.971 31.563 32.600 -0.111 0.000 1.330 201 M HN 0.552 nan 8.290 nan 0.000 0.403 202 S N -0.943 114.743 115.700 -0.024 0.000 2.400 202 S HA -0.165 4.304 4.470 -0.000 0.000 0.232 202 S C 1.689 176.302 174.600 0.023 0.000 1.025 202 S CA 1.552 59.730 58.200 -0.036 0.000 0.993 202 S CB -0.862 62.322 63.200 -0.027 0.000 0.808 202 S HN 0.564 nan 8.310 nan 0.000 0.478 203 D N 0.440 120.904 120.400 0.106 0.000 2.194 203 D HA 0.055 4.695 4.640 -0.000 0.000 0.204 203 D C 1.503 177.987 176.300 0.306 0.000 0.964 203 D CA 0.656 54.819 54.000 0.271 0.000 0.846 203 D CB -0.370 40.606 40.800 0.294 0.000 0.962 203 D HN 0.513 nan 8.370 nan 0.000 0.490 204 F N 1.729 121.680 119.950 0.002 0.000 2.146 204 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 204 F C 2.044 177.715 175.800 -0.216 0.000 1.096 204 F CA 0.964 58.877 58.000 -0.145 0.000 1.275 204 F CB -0.340 38.535 39.000 -0.208 0.000 1.008 204 F HN -0.165 nan 8.300 nan 0.000 0.480 205 L N 0.039 121.016 121.223 -0.410 0.000 2.046 205 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 205 L C 2.849 179.456 176.870 -0.438 0.000 1.077 205 L CA 1.113 55.562 54.840 -0.652 0.000 0.747 205 L CB -1.270 40.323 42.059 -0.776 0.000 0.896 205 L HN 0.259 nan 8.230 nan 0.000 0.432 206 A N 0.121 122.825 122.820 -0.194 0.000 1.883 206 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 206 A C 2.209 179.726 177.584 -0.112 0.000 1.186 206 A CA 2.052 54.083 52.037 -0.010 0.000 0.624 206 A CB -0.625 18.499 19.000 0.207 0.000 0.822 206 A HN 0.323 nan 8.150 nan 0.000 0.444 207 I N -0.470 119.860 120.570 -0.400 0.000 2.406 207 I HA -0.021 4.148 4.170 -0.000 0.000 0.249 207 I C 2.583 178.366 176.117 -0.556 0.000 1.122 207 I CA 1.017 61.854 61.300 -0.772 0.000 1.431 207 I CB -0.643 36.470 38.000 -1.479 0.000 1.087 207 I HN 0.285 nan 8.210 nan 0.000 0.424 208 A N 0.081 122.583 122.820 -0.530 0.000 1.883 208 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 208 A C 2.070 179.640 177.584 -0.024 0.000 1.186 208 A CA 2.225 54.076 52.037 -0.310 0.000 0.624 208 A CB -1.065 17.619 19.000 -0.526 0.000 0.822 208 A HN 0.459 nan 8.150 nan 0.000 0.444 209 D N -0.046 120.376 120.400 0.037 0.000 2.133 209 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 209 D C 1.909 178.251 176.300 0.069 0.000 1.001 209 D CA 1.418 55.525 54.000 0.179 0.000 0.844 209 D CB -0.406 40.516 40.800 0.205 0.000 0.944 209 D HN 0.466 nan 8.370 nan 0.000 0.447 210 L N 0.440 121.658 121.223 -0.008 0.000 2.046 210 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 210 L C 2.464 179.398 176.870 0.107 0.000 1.077 210 L CA 0.896 55.768 54.840 0.053 0.000 0.747 210 L CB -0.263 41.825 42.059 0.048 0.000 0.896 210 L HN -0.064 nan 8.230 nan 0.000 0.432 211 S N -0.177 115.499 115.700 -0.040 0.000 2.442 211 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 211 S C 1.679 176.337 174.600 0.096 0.000 1.007 211 S CA 0.929 59.157 58.200 0.047 0.000 0.965 211 S CB -0.108 63.033 63.200 -0.099 0.000 0.773 211 S HN 0.336 nan 8.310 nan 0.000 0.504 212 L N 0.764 122.012 121.223 0.043 0.000 2.628 212 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 212 L C 0.281 177.150 176.870 -0.002 0.000 1.137 212 L CA 0.121 54.960 54.840 -0.002 0.000 0.909 212 L CB -0.099 41.831 42.059 -0.216 0.000 1.137 212 L HN 0.218 nan 8.230 nan 0.000 0.470 213 Q N 0.945 120.775 119.800 0.050 0.000 2.267 213 Q HA 0.152 4.491 4.340 -0.000 0.000 0.255 213 Q C 0.039 176.091 176.000 0.087 0.000 0.923 213 Q CA -0.408 55.430 55.803 0.059 0.000 0.925 213 Q CB 1.497 30.272 28.738 0.062 0.000 1.195 213 Q HN 0.033 nan 8.270 nan 0.000 0.417 214 E N 0.582 120.834 120.200 0.087 0.000 2.465 214 E HA -0.034 4.315 4.350 -0.000 0.000 0.260 214 E C 0.683 177.306 176.600 0.037 0.000 0.980 214 E CA 1.292 57.731 56.400 0.065 0.000 0.927 214 E CB 0.588 30.323 29.700 0.058 0.000 0.934 214 E HN 0.942 nan 8.360 nan 0.000 0.459 215 G N 4.293 113.107 108.800 0.024 0.000 2.199 215 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 215 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 215 G C 0.503 175.389 174.900 -0.024 0.000 0.982 215 G CA 0.099 45.200 45.100 0.002 0.000 0.632 215 G HN 0.440 nan 8.290 nan 0.000 0.529 216 R N 0.983 121.474 120.500 -0.016 0.000 2.738 216 R HA 0.367 4.706 4.340 -0.000 0.000 0.268 216 R C -2.024 174.188 176.300 -0.147 0.000 1.062 216 R CA -1.357 54.686 56.100 -0.095 0.000 1.158 216 R CB -0.486 29.831 30.300 0.029 0.000 1.046 216 R HN 0.191 nan 8.270 nan 0.000 0.493 217 P HA 0.038 nan 4.420 nan 0.000 0.269 217 P C -0.243 177.096 177.300 0.065 0.000 1.217 217 P CA 0.155 63.109 63.100 -0.243 0.000 0.783 217 P CB 0.499 31.843 31.700 -0.594 0.000 0.898 218 T N -2.353 112.358 114.554 0.263 0.000 2.887 218 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 218 T C 0.090 174.975 174.700 0.307 0.000 1.087 218 T CA -0.081 62.211 62.100 0.319 0.000 1.009 218 T CB 1.662 70.617 68.868 0.144 0.000 1.203 218 T HN 0.788 nan 8.240 nan 0.000 0.518 219 G N -0.129 108.773 108.800 0.170 0.000 2.428 219 G HA2 0.242 4.202 3.960 -0.000 0.000 0.202 219 G HA3 0.242 4.202 3.960 -0.000 0.000 0.202 219 G C -0.429 174.333 174.900 -0.229 0.000 1.247 219 G CA -0.101 44.944 45.100 -0.093 0.000 1.020 219 G HN 2.102 nan 8.290 nan 0.000 0.529 220 V N -2.195 117.453 119.914 -0.443 0.000 2.539 220 V HA 0.900 5.020 4.120 -0.000 0.000 0.292 220 V C -0.289 175.406 176.094 -0.666 0.000 1.045 220 V CA -0.855 61.243 62.300 -0.336 0.000 0.945 220 V CB 1.007 32.730 31.823 -0.167 0.000 0.993 220 V HN 1.123 nan 8.190 nan 0.000 0.464 221 F N 1.926 121.928 119.950 0.087 0.000 2.581 221 F HA 0.528 5.054 4.527 -0.001 0.000 0.311 221 F C 0.043 175.888 175.800 0.076 0.000 1.113 221 F CA -0.875 57.185 58.000 0.099 0.000 0.935 221 F CB 1.972 41.037 39.000 0.108 0.000 1.232 221 F HN 0.437 nan 8.300 nan 0.000 0.445 222 N N 1.783 120.644 118.700 0.268 0.000 2.458 222 N HA 0.380 5.120 4.740 -0.000 0.000 0.270 222 N C -0.961 174.648 175.510 0.165 0.000 1.102 222 N CA -0.150 53.022 53.050 0.204 0.000 0.967 222 N CB 1.763 40.361 38.487 0.185 0.000 1.078 222 N HN 0.267 nan 8.380 nan 0.000 0.471 223 V N 1.292 121.264 119.914 0.097 0.000 2.328 223 V HA 0.591 4.711 4.120 -0.000 0.000 0.278 223 V C 0.254 176.454 176.094 0.177 0.000 1.021 223 V CA -0.334 61.983 62.300 0.028 0.000 0.838 223 V CB 0.828 32.565 31.823 -0.143 0.000 0.999 223 V HN 0.718 nan 8.190 nan 0.000 0.447 224 S N 2.535 118.450 115.700 0.360 0.000 2.611 224 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 224 S C 0.909 175.684 174.600 0.293 0.000 1.131 224 S CA 0.214 58.582 58.200 0.280 0.000 0.826 224 S CB 1.833 65.136 63.200 0.171 0.000 1.095 224 S HN 0.953 nan 8.310 nan 0.000 0.461 225 T N 0.146 114.812 114.554 0.185 0.000 2.995 225 T HA 0.317 4.667 4.350 -0.000 0.000 0.269 225 T C 1.615 176.371 174.700 0.094 0.000 1.091 225 T CA 1.444 63.608 62.100 0.106 0.000 1.128 225 T CB -0.562 68.379 68.868 0.121 0.000 0.891 225 T HN 2.156 nan 8.240 nan 0.000 0.492 226 G N 0.935 109.800 108.800 0.109 0.000 2.176 226 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 226 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 226 G C -0.228 174.703 174.900 0.052 0.000 0.979 226 G CA 0.112 45.256 45.100 0.074 0.000 0.641 226 G HN 0.665 nan 8.290 nan 0.000 0.530 227 E N 0.032 120.280 120.200 0.081 0.000 2.191 227 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 227 E C 0.372 177.002 176.600 0.050 0.000 0.948 227 E CA -0.293 56.136 56.400 0.047 0.000 0.802 227 E CB 1.730 31.494 29.700 0.107 0.000 1.137 227 E HN 0.376 nan 8.360 nan 0.000 0.397 228 G N 1.887 110.611 108.800 -0.127 0.000 2.416 228 G HA2 0.409 4.369 3.960 -0.000 0.000 0.329 228 G HA3 0.409 4.369 3.960 -0.000 0.000 0.329 228 G C -0.907 173.748 174.900 -0.408 0.000 1.173 228 G CA -0.342 44.691 45.100 -0.113 0.000 0.929 228 G HN 0.484 nan 8.290 nan 0.000 0.475 229 H N 0.791 119.822 119.070 -0.065 0.000 2.667 229 H HA 0.333 4.889 4.556 -0.000 0.000 0.353 229 H C 0.190 175.529 175.328 0.017 0.000 1.072 229 H CA -0.570 55.361 56.048 -0.195 0.000 1.214 229 H CB 2.182 31.463 29.762 -0.801 0.000 1.600 229 H HN 0.687 nan 8.280 nan 0.000 0.527 230 S N 2.188 117.931 115.700 0.072 0.000 2.576 230 S HA 0.032 4.502 4.470 -0.000 0.000 0.272 230 S C 1.523 176.254 174.600 0.217 0.000 1.352 230 S CA -0.650 57.624 58.200 0.123 0.000 1.021 230 S CB 0.706 63.946 63.200 0.066 0.000 0.887 230 S HN 0.459 nan 8.310 nan 0.000 0.542 231 I N 0.577 121.282 120.570 0.225 0.000 2.454 231 I HA -0.085 4.085 4.170 -0.000 0.000 0.254 231 I C 2.339 178.613 176.117 0.261 0.000 1.156 231 I CA 1.420 62.896 61.300 0.294 0.000 1.433 231 I CB -1.564 36.587 38.000 0.251 0.000 1.082 231 I HN 0.752 nan 8.210 nan 0.000 0.432 232 K N 1.741 122.230 120.400 0.148 0.000 2.057 232 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 232 K C 1.916 178.628 176.600 0.187 0.000 1.050 232 K CA 1.489 57.837 56.287 0.103 0.000 0.935 232 K CB -0.220 32.303 32.500 0.038 0.000 0.715 232 K HN 0.323 nan 8.250 nan 0.000 0.439 233 E N -0.291 120.019 120.200 0.182 0.000 2.077 233 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 233 E C 1.905 178.716 176.600 0.351 0.000 0.989 233 E CA 1.392 57.927 56.400 0.224 0.000 0.800 233 E CB -0.029 29.751 29.700 0.133 0.000 0.746 233 E HN 0.076 nan 8.360 nan 0.000 0.452 234 V N 1.164 121.309 119.914 0.386 0.000 2.255 234 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 234 V C 2.039 178.267 176.094 0.224 0.000 1.051 234 V CA 1.972 64.453 62.300 0.301 0.000 1.018 234 V CB -0.606 31.359 31.823 0.235 0.000 0.641 234 V HN 0.266 nan 8.190 nan 0.000 0.445 235 F N 1.626 121.610 119.950 0.057 0.000 2.115 235 F HA -0.276 4.250 4.527 -0.001 0.000 0.300 235 F C 2.164 177.895 175.800 -0.114 0.000 1.092 235 F CA 2.307 60.153 58.000 -0.258 0.000 1.245 235 F CB -0.395 38.234 39.000 -0.619 0.000 0.995 235 F HN 0.230 nan 8.300 nan 0.000 0.481 236 D N -0.074 120.332 120.400 0.009 0.000 2.117 236 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 236 D C 2.566 178.818 176.300 -0.081 0.000 0.982 236 D CA 1.580 55.559 54.000 -0.036 0.000 0.828 236 D CB -0.644 40.215 40.800 0.100 0.000 0.967 236 D HN 0.257 nan 8.370 nan 0.000 0.464 237 V N 0.822 120.720 119.914 -0.027 0.000 2.255 237 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 237 V C 2.690 178.743 176.094 -0.068 0.000 1.051 237 V CA 1.258 63.524 62.300 -0.057 0.000 1.018 237 V CB -0.587 31.148 31.823 -0.147 0.000 0.641 237 V HN 0.056 nan 8.190 nan 0.000 0.445 238 V N -0.318 119.534 119.914 -0.104 0.000 2.287 238 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 238 V C 2.384 178.412 176.094 -0.109 0.000 1.053 238 V CA 2.109 64.377 62.300 -0.052 0.000 1.027 238 V CB -0.812 31.026 31.823 0.024 0.000 0.646 238 V HN 0.490 nan 8.190 nan 0.000 0.447 239 L N 1.112 122.107 121.223 -0.379 0.000 1.971 239 L HA -0.256 4.083 4.340 -0.000 0.000 0.215 239 L C 2.233 179.013 176.870 -0.149 0.000 1.072 239 L CA 2.772 57.384 54.840 -0.380 0.000 0.758 239 L CB -0.992 40.715 42.059 -0.587 0.000 0.889 239 L HN 0.513 nan 8.230 nan 0.000 0.433 240 D N -2.147 118.195 120.400 -0.097 0.000 2.104 240 D HA -0.329 4.311 4.640 -0.000 0.000 0.194 240 D C 2.178 178.476 176.300 -0.004 0.000 0.994 240 D CA 1.815 55.793 54.000 -0.036 0.000 0.830 240 D CB -0.396 40.395 40.800 -0.014 0.000 0.959 240 D HN 0.520 nan 8.370 nan 0.000 0.452 241 Y N 0.231 120.488 120.300 -0.072 0.000 2.145 241 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 241 Y C 2.208 178.094 175.900 -0.024 0.000 1.145 241 Y CA 1.444 59.522 58.100 -0.037 0.000 1.148 241 Y CB -0.376 38.074 38.460 -0.017 0.000 0.981 241 Y HN -0.074 nan 8.280 nan 0.000 0.507 242 V N -0.089 119.911 119.914 0.143 0.000 2.759 242 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 242 V C 1.933 177.985 176.094 -0.069 0.000 1.080 242 V CA 1.669 63.991 62.300 0.036 0.000 1.101 242 V CB -1.157 30.664 31.823 -0.003 0.000 0.698 242 V HN 0.789 nan 8.190 nan 0.000 0.477 243 G N -0.348 108.407 108.800 -0.076 0.000 2.148 243 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 243 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 243 G C 0.287 175.149 174.900 -0.063 0.000 0.981 243 G CA 0.334 45.387 45.100 -0.079 0.000 0.670 243 G HN 1.068 nan 8.290 nan 0.000 0.528 244 A N -0.274 122.508 122.820 -0.063 0.000 2.386 244 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 244 A C 0.679 178.245 177.584 -0.030 0.000 1.082 244 A CA 1.069 53.077 52.037 -0.047 0.000 0.789 244 A CB 0.493 19.464 19.000 -0.048 0.000 1.025 244 A HN 0.776 nan 8.150 nan 0.000 0.490 245 T N 2.257 116.803 114.554 -0.014 0.000 2.794 245 T HA 0.460 4.810 4.350 -0.000 0.000 0.280 245 T C -0.418 174.293 174.700 0.019 0.000 0.987 245 T CA -0.306 61.794 62.100 0.001 0.000 0.993 245 T CB 0.718 69.585 68.868 -0.002 0.000 0.939 245 T HN 0.352 nan 8.240 nan 0.000 0.449 246 L N 2.710 123.954 121.223 0.036 0.000 2.326 246 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 246 L C 1.290 178.184 176.870 0.039 0.000 1.092 246 L CA -0.096 54.778 54.840 0.056 0.000 0.810 246 L CB 0.719 42.833 42.059 0.090 0.000 1.153 246 L HN 0.871 nan 8.230 nan 0.000 0.439 247 A N 2.645 125.487 122.820 0.037 0.000 2.021 247 A HA 0.360 4.680 4.320 -0.000 0.000 0.216 247 A C 0.844 178.443 177.584 0.024 0.000 1.163 247 A CA 1.277 53.330 52.037 0.026 0.000 0.676 247 A CB -0.388 18.626 19.000 0.024 0.000 0.818 247 A HN 0.719 nan 8.150 nan 0.000 0.453 248 E N 0.238 120.456 120.200 0.029 0.000 2.314 248 E HA 0.584 4.933 4.350 -0.000 0.000 0.272 248 E C -3.206 173.404 176.600 0.017 0.000 0.884 248 E CA -2.271 54.141 56.400 0.019 0.000 0.753 248 E CB 0.336 30.045 29.700 0.014 0.000 1.213 248 E HN 0.154 nan 8.360 nan 0.000 0.432 249 P HA 0.168 nan 4.420 nan 0.000 0.264 249 P C 0.038 177.306 177.300 -0.053 0.000 1.193 249 P CA -0.386 62.711 63.100 -0.006 0.000 0.763 249 P CB 1.050 32.747 31.700 -0.005 0.000 0.810 250 V N 6.254 126.092 119.914 -0.128 0.000 2.540 250 V HA 0.110 4.230 4.120 -0.000 0.000 0.297 250 V C -1.745 174.233 176.094 -0.193 0.000 1.024 250 V CA -1.327 60.803 62.300 -0.283 0.000 1.105 250 V CB 0.014 31.338 31.823 -0.830 0.000 0.938 250 V HN 0.561 nan 8.190 nan 0.000 0.482 251 P HA 0.177 nan 4.420 nan 0.000 0.276 251 P C -0.852 176.412 177.300 -0.059 0.000 1.235 251 P CA -0.023 63.045 63.100 -0.053 0.000 0.772 251 P CB 1.001 32.704 31.700 0.005 0.000 0.871 252 V N 4.733 124.624 119.914 -0.038 0.000 2.364 252 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 252 V C 0.795 176.914 176.094 0.041 0.000 1.036 252 V CA -0.598 61.696 62.300 -0.010 0.000 0.880 252 V CB 1.216 33.026 31.823 -0.021 0.000 0.991 252 V HN 0.491 nan 8.190 nan 0.000 0.460 253 V N 3.144 123.115 119.914 0.096 0.000 2.630 253 V HA 0.952 5.071 4.120 -0.000 0.000 0.305 253 V C 0.498 176.658 176.094 0.110 0.000 1.046 253 V CA -0.759 61.610 62.300 0.115 0.000 0.934 253 V CB 1.548 33.473 31.823 0.170 0.000 1.003 253 V HN 0.978 nan 8.190 nan 0.000 0.451 254 A N 5.919 128.787 122.820 0.081 0.000 2.498 254 A HA 0.557 4.877 4.320 -0.000 0.000 0.239 254 A C -1.640 176.002 177.584 0.096 0.000 1.068 254 A CA -0.701 51.380 52.037 0.072 0.000 0.766 254 A CB -0.758 18.272 19.000 0.050 0.000 1.003 254 A HN 0.946 nan 8.150 nan 0.000 0.497 255 P HA 0.211 nan 4.420 nan 0.000 0.270 255 P C 0.625 177.981 177.300 0.094 0.000 1.223 255 P CA 0.211 63.378 63.100 0.111 0.000 0.785 255 P CB 0.346 32.105 31.700 0.097 0.000 0.923 256 G N 0.232 109.096 108.800 0.106 0.000 2.716 256 G HA2 0.238 4.198 3.960 -0.000 0.000 0.251 256 G HA3 0.238 4.198 3.960 -0.000 0.000 0.251 256 G C 1.251 176.195 174.900 0.074 0.000 1.224 256 G CA 0.111 45.262 45.100 0.084 0.000 0.891 256 G HN 0.526 nan 8.290 nan 0.000 0.561 257 A N -0.364 122.490 122.820 0.057 0.000 1.908 257 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 257 A C 1.830 179.442 177.584 0.047 0.000 1.181 257 A CA 2.122 54.179 52.037 0.032 0.000 0.627 257 A CB -0.287 18.721 19.000 0.015 0.000 0.818 257 A HN 0.477 nan 8.150 nan 0.000 0.445 258 D N -0.171 120.300 120.400 0.120 0.000 2.340 258 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 258 D C -0.438 176.033 176.300 0.284 0.000 1.039 258 D CA 0.214 54.370 54.000 0.261 0.000 0.866 258 D CB -0.005 41.003 40.800 0.347 0.000 0.913 258 D HN 0.266 nan 8.370 nan 0.000 0.523 259 D N 0.559 121.068 120.400 0.181 0.000 2.441 259 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 259 D C -0.327 176.059 176.300 0.144 0.000 1.156 259 D CA -0.387 53.708 54.000 0.159 0.000 0.896 259 D CB 0.664 41.548 40.800 0.140 0.000 1.028 259 D HN -0.231 nan 8.370 nan 0.000 0.509 260 V N 6.751 126.766 119.914 0.169 0.000 2.509 260 V HA 0.025 4.145 4.120 -0.000 0.000 0.297 260 V C -1.098 175.048 176.094 0.088 0.000 1.014 260 V CA -0.779 61.604 62.300 0.138 0.000 1.127 260 V CB 0.892 32.810 31.823 0.158 0.000 0.925 260 V HN 0.532 nan 8.190 nan 0.000 0.480 261 P HA -0.049 nan 4.420 nan 0.000 0.217 261 P C 0.459 177.782 177.300 0.038 0.000 1.150 261 P CA 0.949 64.079 63.100 0.050 0.000 0.832 261 P CB 0.320 32.041 31.700 0.035 0.000 0.787 262 S N -0.771 114.945 115.700 0.027 0.000 2.736 262 S HA 0.451 4.921 4.470 -0.000 0.000 0.285 262 S C -1.288 173.313 174.600 0.002 0.000 1.163 262 S CA -0.575 57.631 58.200 0.010 0.000 1.025 262 S CB 0.674 63.871 63.200 -0.005 0.000 1.030 262 S HN -0.302 nan 8.310 nan 0.000 0.486 263 V N 5.982 125.892 119.914 -0.006 0.000 2.380 263 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 263 V C -0.782 175.291 176.094 -0.036 0.000 1.011 263 V CA -0.497 61.794 62.300 -0.015 0.000 0.826 263 V CB 1.255 33.077 31.823 -0.002 0.000 1.040 263 V HN 0.676 nan 8.190 nan 0.000 0.441 264 V N 5.637 125.526 119.914 -0.041 0.000 2.588 264 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 264 V C -0.244 175.824 176.094 -0.042 0.000 1.042 264 V CA -0.668 61.612 62.300 -0.034 0.000 0.877 264 V CB 2.217 34.023 31.823 -0.028 0.000 0.996 264 V HN 0.597 nan 8.190 nan 0.000 0.425 265 L N 2.844 124.061 121.223 -0.009 0.000 2.325 265 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 265 L C -0.186 176.699 176.870 0.025 0.000 1.054 265 L CA -0.485 54.352 54.840 -0.003 0.000 0.804 265 L CB 1.290 43.387 42.059 0.065 0.000 1.200 265 L HN 0.593 nan 8.230 nan 0.000 0.436 266 D N 4.584 124.988 120.400 0.006 0.000 2.339 266 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 266 D C -1.825 174.537 176.300 0.104 0.000 1.183 266 D CA -1.922 52.103 54.000 0.042 0.000 0.859 266 D CB 1.277 42.083 40.800 0.010 0.000 1.067 266 D HN 0.214 nan 8.370 nan 0.000 0.484 267 P HA 0.031 nan 4.420 nan 0.000 0.258 267 P C 0.759 178.206 177.300 0.244 0.000 1.416 267 P CA 0.046 63.290 63.100 0.240 0.000 0.927 267 P CB 0.125 32.016 31.700 0.320 0.000 1.444 268 S N 0.178 115.983 115.700 0.175 0.000 2.387 268 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 268 S C 2.046 176.756 174.600 0.183 0.000 1.026 268 S CA 0.697 58.988 58.200 0.152 0.000 0.972 268 S CB -0.826 62.432 63.200 0.097 0.000 0.814 268 S HN 0.072 nan 8.310 nan 0.000 0.477 269 K N 0.965 121.488 120.400 0.204 0.000 2.209 269 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 269 K C 1.781 178.606 176.600 0.376 0.000 1.048 269 K CA 1.648 58.087 56.287 0.254 0.000 0.940 269 K CB -0.450 32.190 32.500 0.233 0.000 0.729 269 K HN 0.517 nan 8.250 nan 0.000 0.451 270 T N 0.876 115.682 114.554 0.420 0.000 2.812 270 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 270 T C 1.346 176.303 174.700 0.427 0.000 1.042 270 T CA 1.310 63.682 62.100 0.454 0.000 1.140 270 T CB -0.104 68.983 68.868 0.364 0.000 0.870 270 T HN 0.397 nan 8.240 nan 0.000 0.445 271 E N 0.922 121.341 120.200 0.366 0.000 2.077 271 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 271 E C 2.421 179.142 176.600 0.202 0.000 0.989 271 E CA 1.390 57.954 56.400 0.273 0.000 0.800 271 E CB -0.355 29.446 29.700 0.168 0.000 0.746 271 E HN 0.342 nan 8.360 nan 0.000 0.452 272 T N 1.195 115.855 114.554 0.177 0.000 2.622 272 T HA -0.176 4.173 4.350 -0.000 0.000 0.266 272 T C 1.729 176.492 174.700 0.104 0.000 1.047 272 T CA 1.528 63.703 62.100 0.125 0.000 1.159 272 T CB -0.212 68.728 68.868 0.120 0.000 0.863 272 T HN 0.214 nan 8.240 nan 0.000 0.422 273 E N -0.485 119.784 120.200 0.116 0.000 2.158 273 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 273 E C 1.611 178.087 176.600 -0.206 0.000 0.982 273 E CA 0.712 57.093 56.400 -0.033 0.000 0.823 273 E CB -0.019 29.673 29.700 -0.013 0.000 0.766 273 E HN 0.474 nan 8.360 nan 0.000 0.468 274 F N -0.480 119.464 119.950 -0.010 0.000 2.717 274 F HA 0.245 4.772 4.527 -0.000 0.000 0.295 274 F C 1.527 177.369 175.800 0.071 0.000 1.117 274 F CA 0.469 58.461 58.000 -0.014 0.000 1.361 274 F CB 0.822 39.779 39.000 -0.072 0.000 1.112 274 F HN 0.014 nan 8.300 nan 0.000 0.594 275 G N 0.543 109.494 108.800 0.252 0.000 2.249 275 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.273 275 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.273 275 G C -0.164 174.876 174.900 0.233 0.000 1.036 275 G CA 0.211 45.424 45.100 0.188 0.000 0.824 275 G HN 0.418 nan 8.290 nan 0.000 0.504 276 W N 0.425 121.783 121.300 0.096 0.000 2.496 276 W HA 0.745 5.405 4.660 -0.001 0.000 0.327 276 W C -0.019 176.520 176.519 0.033 0.000 1.086 276 W CA -1.220 56.150 57.345 0.041 0.000 1.222 276 W CB 1.063 30.512 29.460 -0.018 0.000 1.304 276 W HN 0.170 nan 8.180 nan 0.000 0.547 277 K N 4.614 124.450 120.400 -0.942 0.000 2.535 277 K HA 0.634 4.953 4.320 -0.000 0.000 0.251 277 K C -1.010 174.817 176.600 -1.289 0.000 0.942 277 K CA -0.830 54.831 56.287 -1.044 0.000 0.798 277 K CB 1.572 33.824 32.500 -0.414 0.000 1.267 277 K HN 0.592 nan 8.250 nan 0.000 0.434 278 A N 3.530 125.593 122.820 -1.262 0.000 2.524 278 A HA 0.134 4.454 4.320 -0.000 0.000 0.250 278 A C 0.159 177.554 177.584 -0.315 0.000 1.078 278 A CA 0.220 51.883 52.037 -0.623 0.000 0.761 278 A CB 0.236 19.081 19.000 -0.259 0.000 1.012 278 A HN 0.922 nan 8.150 nan 0.000 0.500 279 K N 1.667 121.947 120.400 -0.201 0.000 2.276 279 K HA 0.111 4.430 4.320 -0.000 0.000 0.198 279 K C -0.085 176.477 176.600 -0.063 0.000 1.052 279 K CA 0.444 56.657 56.287 -0.122 0.000 0.984 279 K CB 0.213 32.655 32.500 -0.097 0.000 0.836 279 K HN 0.526 nan 8.250 nan 0.000 0.490 280 V N 4.513 124.402 119.914 -0.041 0.000 2.427 280 V HA -0.004 4.116 4.120 -0.000 0.000 0.268 280 V C -0.124 175.970 176.094 -0.001 0.000 1.046 280 V CA -0.915 61.371 62.300 -0.023 0.000 0.970 280 V CB 0.134 31.943 31.823 -0.024 0.000 1.001 280 V HN 0.307 nan 8.190 nan 0.000 0.476 281 D N 3.404 123.806 120.400 0.004 0.000 2.384 281 D HA -0.012 4.628 4.640 -0.000 0.000 0.244 281 D C 1.024 177.347 176.300 0.039 0.000 1.251 281 D CA -0.473 53.554 54.000 0.045 0.000 0.961 281 D CB 0.503 41.336 40.800 0.055 0.000 1.116 281 D HN 0.286 nan 8.370 nan 0.000 0.484 282 F N 0.490 120.371 119.950 -0.115 0.000 2.065 282 F HA -0.273 4.253 4.527 -0.001 0.000 0.298 282 F C 2.555 178.220 175.800 -0.225 0.000 1.112 282 F CA 2.633 60.476 58.000 -0.262 0.000 1.212 282 F CB -0.482 38.100 39.000 -0.697 0.000 0.975 282 F HN 0.257 nan 8.300 nan 0.000 0.476 283 K N 0.225 120.484 120.400 -0.235 0.000 2.044 283 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 283 K C 1.847 178.272 176.600 -0.292 0.000 1.049 283 K CA 2.154 58.260 56.287 -0.302 0.000 0.927 283 K CB -1.040 31.417 32.500 -0.071 0.000 0.713 283 K HN 0.528 nan 8.250 nan 0.000 0.443 284 D N -0.698 119.594 120.400 -0.179 0.000 2.178 284 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 284 D C 1.962 178.150 176.300 -0.186 0.000 0.974 284 D CA 1.658 55.571 54.000 -0.144 0.000 0.841 284 D CB -0.532 40.221 40.800 -0.080 0.000 0.953 284 D HN 0.411 nan 8.370 nan 0.000 0.478 285 T N 1.363 115.786 114.554 -0.217 0.000 2.674 285 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 285 T C 1.978 176.483 174.700 -0.324 0.000 1.039 285 T CA 0.565 62.535 62.100 -0.218 0.000 1.150 285 T CB 0.014 68.797 68.868 -0.141 0.000 0.864 285 T HN 0.074 nan 8.240 nan 0.000 0.427 286 I N 1.703 121.971 120.570 -0.503 0.000 2.202 286 I HA -0.115 4.054 4.170 -0.000 0.000 0.242 286 I C 2.675 178.522 176.117 -0.451 0.000 1.091 286 I CA 1.481 62.454 61.300 -0.545 0.000 1.368 286 I CB -1.976 35.548 38.000 -0.793 0.000 1.058 286 I HN 0.261 nan 8.210 nan 0.000 0.410 287 T N 1.141 115.459 114.554 -0.395 0.000 2.720 287 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 287 T C 1.979 176.476 174.700 -0.339 0.000 1.037 287 T CA 1.613 63.499 62.100 -0.356 0.000 1.144 287 T CB -0.821 67.951 68.868 -0.161 0.000 0.864 287 T HN 0.551 nan 8.240 nan 0.000 0.444 288 G N 0.669 109.319 108.800 -0.251 0.000 2.442 288 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 288 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 288 G C 1.551 176.307 174.900 -0.240 0.000 1.141 288 G CA 1.149 46.136 45.100 -0.188 0.000 0.763 288 G HN 0.442 nan 8.290 nan 0.000 0.554 289 Q N 0.129 119.709 119.800 -0.368 0.000 2.079 289 Q HA 0.085 4.424 4.340 -0.000 0.000 0.200 289 Q C 2.501 178.018 176.000 -0.806 0.000 0.974 289 Q CA 1.034 56.503 55.803 -0.557 0.000 0.840 289 Q CB -0.371 28.038 28.738 -0.547 0.000 0.898 289 Q HN 0.516 nan 8.270 nan 0.000 0.430 290 L N -0.322 120.493 121.223 -0.681 0.000 2.093 290 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 290 L C 2.422 179.015 176.870 -0.462 0.000 1.085 290 L CA 0.944 55.368 54.840 -0.694 0.000 0.755 290 L CB -0.833 40.644 42.059 -0.969 0.000 0.904 290 L HN 0.255 nan 8.230 nan 0.000 0.435 291 A N -0.533 122.081 122.820 -0.342 0.000 1.940 291 A HA -0.270 4.049 4.320 -0.000 0.000 0.219 291 A C 2.045 179.602 177.584 -0.046 0.000 1.176 291 A CA 1.635 53.644 52.037 -0.047 0.000 0.631 291 A CB -0.956 18.047 19.000 0.006 0.000 0.814 291 A HN 0.639 nan 8.150 nan 0.000 0.446 292 W N -0.637 120.523 121.300 -0.235 0.000 2.409 292 W HA -0.126 4.534 4.660 -0.000 0.000 0.299 292 W C 1.883 178.385 176.519 -0.029 0.000 1.203 292 W CA 1.782 59.070 57.345 -0.094 0.000 1.298 292 W CB -0.275 29.110 29.460 -0.124 0.000 1.127 292 W HN 0.412 nan 8.180 nan 0.000 0.528 293 Y N 1.064 121.397 120.300 0.054 0.000 2.128 293 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 293 Y C 2.297 178.074 175.900 -0.205 0.000 1.154 293 Y CA 1.575 59.553 58.100 -0.203 0.000 1.149 293 Y CB -1.616 36.373 38.460 -0.785 0.000 0.976 293 Y HN -0.071 nan 8.280 nan 0.000 0.505 294 D N -0.046 120.380 120.400 0.043 0.000 2.190 294 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 294 D C 1.935 178.126 176.300 -0.182 0.000 0.992 294 D CA 1.511 55.551 54.000 0.067 0.000 0.854 294 D CB -0.123 40.757 40.800 0.133 0.000 0.936 294 D HN 0.382 nan 8.370 nan 0.000 0.462 295 K N -1.237 118.881 120.400 -0.470 0.000 2.128 295 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 295 K C 1.063 176.982 176.600 -1.135 0.000 1.050 295 K CA 0.609 56.343 56.287 -0.923 0.000 0.966 295 K CB 0.226 31.882 32.500 -1.407 0.000 0.759 295 K HN 0.206 nan 8.250 nan 0.000 0.454 296 Y N -0.269 119.628 120.300 -0.671 0.000 2.527 296 Y HA 0.309 4.859 4.550 -0.000 0.000 0.247 296 Y C 0.748 176.403 175.900 -0.409 0.000 1.138 296 Y CA -0.184 57.433 58.100 -0.806 0.000 1.228 296 Y CB 0.847 38.382 38.460 -1.542 0.000 1.252 296 Y HN 0.119 nan 8.280 nan 0.000 0.531 297 G N 0.493 109.223 108.800 -0.117 0.000 2.860 297 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.553 297 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.553 297 G C -0.728 174.233 174.900 0.102 0.000 1.439 297 G CA -0.618 44.503 45.100 0.035 0.000 0.879 297 G HN 0.026 nan 8.290 nan 0.000 0.545 298 V N 1.704 121.595 119.914 -0.038 0.000 2.352 298 V HA 0.545 4.665 4.120 -0.000 0.000 0.253 298 V C 0.949 177.077 176.094 0.055 0.000 1.083 298 V CA 1.127 63.306 62.300 -0.201 0.000 0.993 298 V CB 0.296 31.864 31.823 -0.425 0.000 1.111 298 V HN 1.149 nan 8.190 nan 0.000 0.490 299 T N 2.424 117.133 114.554 0.258 0.000 2.933 299 T HA 0.405 4.754 4.350 -0.000 0.000 0.305 299 T C -0.143 174.733 174.700 0.293 0.000 1.092 299 T CA -0.560 61.688 62.100 0.246 0.000 1.008 299 T CB 1.725 70.742 68.868 0.248 0.000 1.102 299 T HN 0.757 nan 8.240 nan 0.000 0.469 300 D N 2.935 123.443 120.400 0.180 0.000 2.462 300 D HA 0.120 4.759 4.640 -0.000 0.000 0.221 300 D C 1.224 177.602 176.300 0.131 0.000 1.173 300 D CA -0.180 53.904 54.000 0.140 0.000 0.831 300 D CB -0.358 40.488 40.800 0.077 0.000 1.001 300 D HN 0.677 nan 8.370 nan 0.000 0.499 301 I N -4.356 116.312 120.570 0.162 0.000 4.081 301 I HA 0.434 4.604 4.170 -0.000 0.000 0.333 301 I C -0.401 175.784 176.117 0.114 0.000 1.413 301 I CA -0.787 60.578 61.300 0.108 0.000 1.110 301 I CB -0.029 38.016 38.000 0.075 0.000 1.082 301 I HN -0.248 nan 8.210 nan 0.000 0.402 302 F N 2.595 122.575 119.950 0.050 0.000 2.421 302 F HA 0.496 5.023 4.527 -0.000 0.000 0.358 302 F C 0.610 176.312 175.800 -0.163 0.000 1.115 302 F CA -0.231 57.729 58.000 -0.068 0.000 1.160 302 F CB 0.986 39.894 39.000 -0.153 0.000 1.123 302 F HN -0.013 nan 8.300 nan 0.000 0.508 303 S N 5.014 120.261 115.700 -0.755 0.000 2.508 303 S HA 0.236 4.705 4.470 -0.000 0.000 0.284 303 S C 0.561 174.707 174.600 -0.756 0.000 1.192 303 S CA -0.601 57.272 58.200 -0.544 0.000 1.070 303 S CB 0.332 63.333 63.200 -0.332 0.000 1.004 303 S HN 0.702 nan 8.310 nan 0.000 0.493 304 H N 4.038 123.007 119.070 -0.169 0.000 2.526 304 H HA 0.303 4.859 4.556 -0.000 0.000 0.274 304 H C -0.157 175.147 175.328 -0.041 0.000 0.999 304 H CA 0.139 56.156 56.048 -0.053 0.000 1.157 304 H CB 0.000 29.811 29.762 0.082 0.000 1.407 304 H HN 0.359 nan 8.280 nan 0.000 0.568 305 L N 1.794 123.018 121.223 0.001 0.000 2.312 305 L HA 0.165 4.504 4.340 -0.000 0.000 0.281 305 L C 0.473 177.328 176.870 -0.025 0.000 1.070 305 L CA -0.673 54.172 54.840 0.010 0.000 0.805 305 L CB 1.254 43.316 42.059 0.006 0.000 1.174 305 L HN 0.050 nan 8.230 nan 0.000 0.434 306 S N 1.876 117.578 115.700 0.005 0.000 2.416 306 S HA 0.588 5.058 4.470 -0.000 0.000 0.287 306 S C 0.017 174.613 174.600 -0.007 0.000 1.139 306 S CA -0.944 57.255 58.200 -0.001 0.000 1.058 306 S CB 1.215 64.427 63.200 0.020 0.000 0.967 306 S HN 0.643 nan 8.310 nan 0.000 0.495 307 A N 4.578 127.384 122.820 -0.023 0.000 2.328 307 A HA 0.666 4.986 4.320 -0.000 0.000 0.284 307 A C -1.354 176.226 177.584 -0.007 0.000 1.160 307 A CA -1.257 50.769 52.037 -0.018 0.000 0.818 307 A CB -0.884 18.096 19.000 -0.034 0.000 1.087 307 A HN 0.750 nan 8.150 nan 0.000 0.504 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.102 63.100 0.003 0.000 0.800 308 P CB 0.000 31.704 31.700 0.007 0.000 0.726