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 2zxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWAFPERFEG RHVRLEPLAL AHLPAFLRHY DPEVXRFLSR APVAPTEEAL DATA SEQUENCE RAHLEGLLGE PGRVNWAILF GKEVAGRISV IAPEPEHAKL ELGTMLFKPF DATA SEQUENCE WGSPANKEAK YLLLRHAFEV LRAERVQFKV DLRNERSQRA LEALGAVREG DATA SEQUENCE VLRKNRRLPD GAFRDDVVYS VLKEEWPGVK ARLEARLY 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 W N 1.934 123.148 121.300 -0.143 0.000 2.295 2 W HA 0.564 5.226 4.660 0.003 0.000 0.335 2 W C 0.095 176.423 176.519 -0.318 0.000 1.351 2 W CA 1.307 58.496 57.345 -0.260 0.000 1.273 2 W CB 0.188 29.494 29.460 -0.257 0.000 1.214 2 W HN 0.790 nan 8.180 nan 0.000 0.563 3 A N 3.586 126.237 122.820 -0.282 0.000 2.572 3 A HA 0.834 5.156 4.320 0.003 0.000 0.295 3 A C -2.044 175.407 177.584 -0.221 0.000 1.072 3 A CA -0.831 51.082 52.037 -0.207 0.000 0.691 3 A CB 0.940 19.928 19.000 -0.020 0.000 1.291 3 A HN 0.254 nan 8.150 nan 0.000 0.404 4 F N 1.482 121.643 119.950 0.352 0.000 2.434 4 F HA 0.504 5.033 4.527 0.003 0.000 0.355 4 F C -2.167 173.821 175.800 0.313 0.000 1.115 4 F CA -2.081 56.212 58.000 0.488 0.000 1.010 4 F CB 1.344 40.751 39.000 0.678 0.000 1.234 4 F HN 0.290 nan 8.300 nan 0.000 0.439 5 P HA 0.067 nan 4.420 nan 0.000 0.270 5 P C 0.435 177.666 177.300 -0.115 0.000 1.221 5 P CA 0.093 63.096 63.100 -0.162 0.000 0.788 5 P CB 0.911 32.254 31.700 -0.596 0.000 0.904 6 E N -0.016 120.121 120.200 -0.105 0.000 2.340 6 E HA 0.029 4.381 4.350 0.003 0.000 0.194 6 E C 0.233 176.771 176.600 -0.103 0.000 0.996 6 E CA 0.424 56.860 56.400 0.060 0.000 0.869 6 E CB 0.232 29.970 29.700 0.064 0.000 0.835 6 E HN 0.197 nan 8.360 nan 0.000 0.493 7 R N 0.034 120.305 120.500 -0.383 0.000 2.599 7 R HA 0.385 4.726 4.340 0.003 0.000 0.295 7 R C -1.506 174.397 176.300 -0.661 0.000 0.963 7 R CA -0.450 55.443 56.100 -0.345 0.000 0.883 7 R CB 0.774 30.975 30.300 -0.165 0.000 1.171 7 R HN -0.132 nan 8.270 nan 0.000 0.450 8 F N 1.936 121.821 119.950 -0.108 0.000 2.771 8 F HA 0.306 4.834 4.527 0.003 0.000 0.365 8 F C -0.187 175.582 175.800 -0.052 0.000 1.169 8 F CA -0.819 57.097 58.000 -0.139 0.000 1.093 8 F CB 1.371 40.214 39.000 -0.262 0.000 1.363 8 F HN 0.190 nan 8.300 nan 0.000 0.496 9 E N 1.895 122.176 120.200 0.135 0.000 2.316 9 E HA 0.551 4.903 4.350 0.003 0.000 0.275 9 E C 0.371 177.063 176.600 0.154 0.000 1.029 9 E CA -0.136 56.334 56.400 0.116 0.000 0.871 9 E CB 1.680 31.425 29.700 0.075 0.000 1.022 9 E HN 0.729 nan 8.360 nan 0.000 0.418 10 G N 1.288 110.189 108.800 0.170 0.000 2.658 10 G HA2 0.334 4.295 3.960 0.003 0.000 0.292 10 G HA3 0.334 4.295 3.960 0.003 0.000 0.292 10 G C 0.204 175.253 174.900 0.248 0.000 1.320 10 G CA -0.735 44.506 45.100 0.235 0.000 0.933 10 G HN 0.359 nan 8.290 nan 0.000 0.476 11 R N -0.983 119.738 120.500 0.368 0.000 2.313 11 R HA 0.139 4.481 4.340 0.003 0.000 0.199 11 R C 0.597 176.995 176.300 0.162 0.000 0.958 11 R CA 0.772 57.051 56.100 0.298 0.000 1.047 11 R CB 0.174 30.726 30.300 0.420 0.000 0.955 11 R HN 0.649 nan 8.270 nan 0.000 0.481 12 H N -2.119 117.075 119.070 0.206 0.000 2.276 12 H HA 0.135 4.693 4.556 0.003 0.000 0.199 12 H C 0.141 175.648 175.328 0.297 0.000 0.867 12 H CA 0.228 56.429 56.048 0.255 0.000 0.948 12 H CB 0.731 30.632 29.762 0.231 0.000 1.251 12 H HN -0.009 nan 8.280 nan 0.000 0.388 13 V N 0.017 120.145 119.914 0.357 0.000 3.040 13 V HA 0.728 4.849 4.120 0.003 0.000 0.312 13 V C -0.924 175.276 176.094 0.176 0.000 1.115 13 V CA -1.341 61.116 62.300 0.261 0.000 0.998 13 V CB 2.958 34.907 31.823 0.210 0.000 1.042 13 V HN 0.431 nan 8.190 nan 0.000 0.433 14 R N 2.102 122.685 120.500 0.138 0.000 2.561 14 R HA 0.824 5.166 4.340 0.003 0.000 0.297 14 R C -1.973 174.402 176.300 0.125 0.000 0.969 14 R CA -0.768 55.406 56.100 0.123 0.000 0.879 14 R CB 1.722 32.079 30.300 0.096 0.000 1.178 14 R HN 0.576 nan 8.270 nan 0.000 0.445 15 L N 2.336 123.650 121.223 0.152 0.000 2.360 15 L HA 0.505 4.847 4.340 0.003 0.000 0.271 15 L C 0.065 177.063 176.870 0.214 0.000 1.057 15 L CA -0.066 54.885 54.840 0.186 0.000 0.803 15 L CB 1.357 43.493 42.059 0.128 0.000 1.207 15 L HN 0.903 nan 8.230 nan 0.000 0.445 16 E N 0.851 121.262 120.200 0.352 0.000 2.407 16 E HA 0.484 4.835 4.350 0.003 0.000 0.279 16 E C -2.898 173.997 176.600 0.491 0.000 1.012 16 E CA -2.363 54.256 56.400 0.364 0.000 0.800 16 E CB 1.363 31.211 29.700 0.246 0.000 1.276 16 E HN 0.144 nan 8.360 nan 0.000 0.452 17 P HA -0.062 nan 4.420 nan 0.000 0.255 17 P C -0.484 176.864 177.300 0.079 0.000 1.173 17 P CA -0.134 63.052 63.100 0.142 0.000 0.780 17 P CB 0.060 31.803 31.700 0.071 0.000 0.758 18 L N 4.416 125.662 121.223 0.039 0.000 2.774 18 L HA 0.211 4.553 4.340 0.003 0.000 0.279 18 L C 0.324 177.090 176.870 -0.173 0.000 1.137 18 L CA 0.223 55.078 54.840 0.026 0.000 1.021 18 L CB -1.174 40.933 42.059 0.079 0.000 1.366 18 L HN 0.326 nan 8.230 nan 0.000 0.471 19 A N 4.197 126.711 122.820 -0.510 0.000 2.252 19 A HA 0.402 4.724 4.320 0.003 0.000 0.305 19 A C 0.722 178.149 177.584 -0.262 0.000 1.097 19 A CA -0.517 51.291 52.037 -0.380 0.000 0.849 19 A CB 0.555 19.326 19.000 -0.383 0.000 1.142 19 A HN 0.780 nan 8.150 nan 0.000 0.499 20 L N 0.532 121.690 121.223 -0.109 0.000 2.465 20 L HA 0.084 4.426 4.340 0.003 0.000 0.224 20 L C 2.229 179.127 176.870 0.046 0.000 1.145 20 L CA 2.199 57.036 54.840 -0.005 0.000 0.834 20 L CB -0.648 41.408 42.059 -0.004 0.000 0.944 20 L HN 0.726 nan 8.230 nan 0.000 0.451 21 A N -1.848 120.977 122.820 0.008 0.000 2.168 21 A HA -0.125 4.196 4.320 0.003 0.000 0.215 21 A C 1.626 179.362 177.584 0.252 0.000 1.152 21 A CA 0.906 53.008 52.037 0.107 0.000 0.716 21 A CB -1.002 18.061 19.000 0.106 0.000 0.794 21 A HN 0.717 nan 8.150 nan 0.000 0.465 22 H N -1.216 117.923 119.070 0.114 0.000 2.555 22 H HA 0.139 4.697 4.556 0.003 0.000 0.283 22 H C 1.569 176.984 175.328 0.145 0.000 1.037 22 H CA -0.280 55.824 56.048 0.094 0.000 1.169 22 H CB 0.250 30.081 29.762 0.114 0.000 1.375 22 H HN 0.405 nan 8.280 nan 0.000 0.582 23 L N 2.087 123.499 121.223 0.315 0.000 2.044 23 L HA 0.018 4.360 4.340 0.003 0.000 0.205 23 L C -0.936 176.068 176.870 0.222 0.000 1.075 23 L CA 1.276 56.328 54.840 0.353 0.000 0.747 23 L CB -0.734 41.458 42.059 0.221 0.000 0.903 23 L HN 0.049 nan 8.230 nan 0.000 0.435 24 P HA -0.162 nan 4.420 nan 0.000 0.222 24 P C 1.246 178.524 177.300 -0.036 0.000 1.142 24 P CA 1.668 64.787 63.100 0.031 0.000 0.788 24 P CB -0.149 31.561 31.700 0.017 0.000 0.767 25 A N -1.658 121.128 122.820 -0.056 0.000 1.878 25 A HA -0.082 4.240 4.320 0.003 0.000 0.213 25 A C 1.765 179.233 177.584 -0.194 0.000 1.192 25 A CA 0.964 52.901 52.037 -0.165 0.000 0.619 25 A CB -1.498 17.392 19.000 -0.183 0.000 0.837 25 A HN 0.042 nan 8.150 nan 0.000 0.446 26 F N -0.455 119.645 119.950 0.250 0.000 2.171 26 F HA -0.086 4.443 4.527 0.003 0.000 0.300 26 F C 1.924 177.802 175.800 0.129 0.000 1.090 26 F CA 1.189 59.401 58.000 0.354 0.000 1.293 26 F CB -0.548 38.685 39.000 0.389 0.000 1.013 26 F HN 0.248 nan 8.300 nan 0.000 0.486 27 L N 0.036 121.378 121.223 0.198 0.000 2.478 27 L HA 0.037 4.379 4.340 0.003 0.000 0.223 27 L C 2.227 179.065 176.870 -0.053 0.000 1.140 27 L CA 1.209 56.087 54.840 0.063 0.000 0.842 27 L CB -0.669 41.406 42.059 0.026 0.000 0.953 27 L HN 0.037 nan 8.230 nan 0.000 0.452 28 R N -1.872 118.501 120.500 -0.211 0.000 2.173 28 R HA 0.006 4.348 4.340 0.003 0.000 0.208 28 R C 0.385 176.285 176.300 -0.668 0.000 1.035 28 R CA 0.620 56.446 56.100 -0.457 0.000 1.004 28 R CB 0.114 30.041 30.300 -0.622 0.000 0.917 28 R HN 0.458 nan 8.270 nan 0.000 0.462 29 H N -0.946 117.911 119.070 -0.355 0.000 2.562 29 H HA 0.032 4.590 4.556 0.003 0.000 0.249 29 H C -1.342 173.921 175.328 -0.109 0.000 1.195 29 H CA -0.634 55.166 56.048 -0.414 0.000 0.938 29 H CB -0.238 28.945 29.762 -0.965 0.000 1.891 29 H HN 0.094 nan 8.280 nan 0.000 0.595 30 Y N 2.642 122.941 120.300 -0.002 0.000 2.587 30 Y HA 0.137 4.689 4.550 0.003 0.000 0.344 30 Y C -0.108 175.828 175.900 0.060 0.000 1.061 30 Y CA -0.147 58.008 58.100 0.092 0.000 1.370 30 Y CB 0.270 38.765 38.460 0.058 0.000 1.163 30 Y HN 0.147 nan 8.280 nan 0.000 0.527 31 D N 8.392 128.581 120.400 -0.352 0.000 2.593 31 D HA 0.262 4.903 4.640 0.003 0.000 0.251 31 D C -2.226 173.807 176.300 -0.446 0.000 1.140 31 D CA -2.053 51.740 54.000 -0.346 0.000 0.855 31 D CB 2.561 43.263 40.800 -0.164 0.000 1.267 31 D HN 0.276 nan 8.370 nan 0.000 0.532 32 P HA -0.137 nan 4.420 nan 0.000 0.218 32 P C 0.943 178.128 177.300 -0.191 0.000 1.146 32 P CA 0.882 63.790 63.100 -0.320 0.000 0.813 32 P CB 0.372 31.949 31.700 -0.204 0.000 0.778 33 E N -0.497 119.636 120.200 -0.111 0.000 2.347 33 E HA -0.042 4.310 4.350 0.003 0.000 0.196 33 E C 0.469 177.137 176.600 0.113 0.000 1.008 33 E CA 0.181 56.582 56.400 0.001 0.000 0.852 33 E CB 0.084 29.849 29.700 0.110 0.000 0.783 33 E HN 0.008 nan 8.360 nan 0.000 0.505 37 F N 3.304 123.289 119.950 0.058 0.000 2.899 37 F HA 0.506 5.034 4.527 0.002 0.000 0.308 37 F C -0.575 175.259 175.800 0.056 0.000 1.221 37 F CA -0.141 57.889 58.000 0.050 0.000 1.265 37 F CB 0.593 39.618 39.000 0.042 0.000 1.253 37 F HN -0.056 nan 8.300 nan 0.000 0.534 38 L N -0.713 120.611 121.223 0.168 0.000 2.401 38 L HA 0.340 4.681 4.340 0.003 0.000 0.266 38 L C 1.343 178.273 176.870 0.100 0.000 0.991 38 L CA -0.592 54.329 54.840 0.135 0.000 0.818 38 L CB 2.130 44.264 42.059 0.125 0.000 1.321 38 L HN -0.001 nan 8.230 nan 0.000 0.413 39 S N 1.088 116.841 115.700 0.089 0.000 2.400 39 S HA 0.020 4.492 4.470 0.003 0.000 0.232 39 S C 0.910 175.550 174.600 0.066 0.000 1.025 39 S CA 1.077 59.314 58.200 0.062 0.000 0.993 39 S CB 0.035 63.262 63.200 0.046 0.000 0.808 39 S HN 0.419 nan 8.310 nan 0.000 0.478 40 R N 1.485 122.044 120.500 0.099 0.000 2.215 40 R HA 0.678 5.020 4.340 0.003 0.000 0.336 40 R C -0.836 175.544 176.300 0.133 0.000 0.996 40 R CA -0.027 56.175 56.100 0.170 0.000 0.847 40 R CB 0.778 31.224 30.300 0.243 0.000 1.127 40 R HN 0.263 nan 8.270 nan 0.000 0.465 41 A N 5.063 127.897 122.820 0.023 0.000 2.465 41 A HA 0.596 4.918 4.320 0.003 0.000 0.292 41 A C -2.517 174.977 177.584 -0.150 0.000 1.041 41 A CA -1.355 50.617 52.037 -0.109 0.000 0.718 41 A CB 1.316 20.302 19.000 -0.022 0.000 1.266 41 A HN 0.377 nan 8.150 nan 0.000 0.403 42 P HA 0.192 nan 4.420 nan 0.000 0.272 42 P C 1.203 178.472 177.300 -0.051 0.000 1.243 42 P CA 0.101 63.096 63.100 -0.174 0.000 0.803 42 P CB 0.490 32.055 31.700 -0.226 0.000 0.974 43 V N -2.981 116.903 119.914 -0.050 0.000 3.471 43 V HA 0.587 4.708 4.120 0.003 0.000 0.258 43 V C 0.463 176.548 176.094 -0.015 0.000 1.192 43 V CA 0.938 63.226 62.300 -0.021 0.000 1.116 43 V CB -0.825 30.986 31.823 -0.020 0.000 0.792 43 V HN 0.642 nan 8.190 nan 0.000 0.459 44 A N 0.523 123.307 122.820 -0.060 0.000 2.597 44 A HA 0.686 5.008 4.320 0.003 0.000 0.292 44 A C -3.126 174.314 177.584 -0.240 0.000 1.057 44 A CA -0.701 51.298 52.037 -0.063 0.000 0.674 44 A CB 0.555 19.529 19.000 -0.044 0.000 1.278 44 A HN 0.027 nan 8.150 nan 0.000 0.416 45 P HA 0.191 nan 4.420 nan 0.000 0.235 45 P C -0.158 176.995 177.300 -0.245 0.000 1.765 45 P CA 0.677 63.532 63.100 -0.409 0.000 1.034 45 P CB -0.731 30.982 31.700 0.022 0.000 1.984 46 T N -3.207 111.193 114.554 -0.256 0.000 2.903 46 T HA 0.232 4.583 4.350 0.003 0.000 0.299 46 T C 0.848 175.475 174.700 -0.121 0.000 1.093 46 T CA -0.770 61.246 62.100 -0.139 0.000 1.002 46 T CB 2.229 71.043 68.868 -0.089 0.000 1.127 46 T HN 0.089 nan 8.240 nan 0.000 0.488 47 E N -0.009 120.152 120.200 -0.066 0.000 2.268 47 E HA -0.163 4.189 4.350 0.003 0.000 0.195 47 E C 1.555 178.141 176.600 -0.022 0.000 0.995 47 E CA 1.055 57.437 56.400 -0.030 0.000 0.836 47 E CB 0.121 29.815 29.700 -0.010 0.000 0.763 47 E HN 0.718 nan 8.360 nan 0.000 0.491 48 E N 0.322 120.502 120.200 -0.033 0.000 2.076 48 E HA -0.061 4.291 4.350 0.003 0.000 0.190 48 E C 1.700 178.283 176.600 -0.028 0.000 0.979 48 E CA 1.311 57.696 56.400 -0.024 0.000 0.807 48 E CB -0.202 29.484 29.700 -0.025 0.000 0.761 48 E HN 0.303 nan 8.360 nan 0.000 0.454 49 A N 0.535 123.323 122.820 -0.052 0.000 1.898 49 A HA -0.074 4.248 4.320 0.003 0.000 0.216 49 A C 2.255 179.819 177.584 -0.035 0.000 1.181 49 A CA 1.270 53.273 52.037 -0.057 0.000 0.620 49 A CB -0.729 18.208 19.000 -0.104 0.000 0.819 49 A HN 0.325 nan 8.150 nan 0.000 0.442 50 L N -0.953 120.239 121.223 -0.051 0.000 2.131 50 L HA -0.166 4.175 4.340 0.003 0.000 0.210 50 L C 2.738 179.643 176.870 0.059 0.000 1.092 50 L CA 1.593 56.440 54.840 0.012 0.000 0.759 50 L CB -0.493 41.576 42.059 0.017 0.000 0.903 50 L HN 0.469 nan 8.230 nan 0.000 0.435 51 R N 0.704 121.221 120.500 0.029 0.000 2.081 51 R HA -0.167 4.175 4.340 0.003 0.000 0.235 51 R C 2.193 178.499 176.300 0.011 0.000 1.131 51 R CA 1.521 57.635 56.100 0.023 0.000 0.960 51 R CB -0.197 30.110 30.300 0.012 0.000 0.856 51 R HN 0.330 nan 8.270 nan 0.000 0.436 52 A N -0.612 122.218 122.820 0.016 0.000 2.167 52 A HA -0.117 4.205 4.320 0.003 0.000 0.214 52 A C 1.670 179.270 177.584 0.028 0.000 1.151 52 A CA 1.195 53.238 52.037 0.009 0.000 0.735 52 A CB -0.484 18.520 19.000 0.007 0.000 0.802 52 A HN 0.568 nan 8.150 nan 0.000 0.467 53 H N -0.036 118.994 119.070 -0.067 0.000 2.329 53 H HA 0.160 4.718 4.556 0.003 0.000 0.306 53 H C 1.664 176.927 175.328 -0.109 0.000 1.062 53 H CA 1.568 57.563 56.048 -0.088 0.000 1.364 53 H CB -0.232 29.466 29.762 -0.108 0.000 1.409 53 H HN 0.297 nan 8.280 nan 0.000 0.519 54 L N 0.314 121.403 121.223 -0.222 0.000 1.994 54 L HA -0.137 4.205 4.340 0.003 0.000 0.208 54 L C 2.337 179.091 176.870 -0.194 0.000 1.071 54 L CA 1.818 56.499 54.840 -0.265 0.000 0.745 54 L CB -0.512 41.488 42.059 -0.097 0.000 0.892 54 L HN 0.407 nan 8.230 nan 0.000 0.431 55 E N 0.208 120.339 120.200 -0.115 0.000 2.209 55 E HA -0.181 4.171 4.350 0.003 0.000 0.196 55 E C 2.195 178.731 176.600 -0.107 0.000 0.993 55 E CA 0.969 57.314 56.400 -0.091 0.000 0.819 55 E CB -0.303 29.364 29.700 -0.056 0.000 0.745 55 E HN 0.597 nan 8.360 nan 0.000 0.477 56 G N 1.047 109.770 108.800 -0.129 0.000 2.422 56 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 56 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 56 G C 1.549 176.360 174.900 -0.148 0.000 1.140 56 G CA 0.325 45.354 45.100 -0.119 0.000 0.775 56 G HN 0.079 nan 8.290 nan 0.000 0.545 57 L N -0.222 120.872 121.223 -0.215 0.000 2.068 57 L HA 0.134 4.475 4.340 0.003 0.000 0.204 57 L C 2.677 179.448 176.870 -0.164 0.000 1.076 57 L CA 0.471 55.188 54.840 -0.205 0.000 0.753 57 L CB -0.401 41.496 42.059 -0.269 0.000 0.910 57 L HN 0.124 nan 8.230 nan 0.000 0.439 58 L N -0.183 120.947 121.223 -0.155 0.000 2.465 58 L HA -0.025 4.317 4.340 0.003 0.000 0.224 58 L C 1.790 178.596 176.870 -0.107 0.000 1.145 58 L CA 0.655 55.414 54.840 -0.134 0.000 0.834 58 L CB -0.584 41.404 42.059 -0.119 0.000 0.944 58 L HN 0.294 nan 8.230 nan 0.000 0.451 59 G N -0.541 108.200 108.800 -0.098 0.000 3.690 59 G HA2 0.056 4.018 3.960 0.003 0.000 0.283 59 G HA3 0.056 4.018 3.960 0.003 0.000 0.283 59 G C 0.132 174.990 174.900 -0.071 0.000 1.057 59 G CA -0.289 44.765 45.100 -0.075 0.000 0.821 59 G HN 0.220 nan 8.290 nan 0.000 0.526 60 E N 1.275 121.426 120.200 -0.082 0.000 2.249 60 E HA 0.338 4.690 4.350 0.003 0.000 0.280 60 E C -2.295 174.267 176.600 -0.063 0.000 1.016 60 E CA -2.238 54.118 56.400 -0.072 0.000 0.830 60 E CB 1.372 31.022 29.700 -0.083 0.000 1.081 60 E HN -0.093 nan 8.360 nan 0.000 0.395 61 P HA -0.020 nan 4.420 nan 0.000 0.251 61 P C -0.173 177.104 177.300 -0.040 0.000 1.154 61 P CA 1.098 64.173 63.100 -0.041 0.000 0.805 61 P CB 0.084 31.762 31.700 -0.038 0.000 0.759 62 G N 2.866 111.648 108.800 -0.031 0.000 2.338 62 G HA2 -0.302 3.659 3.960 0.003 0.000 0.296 62 G HA3 -0.302 3.659 3.960 0.003 0.000 0.296 62 G C 0.042 174.928 174.900 -0.022 0.000 1.040 62 G CA -0.174 44.919 45.100 -0.011 0.000 1.004 62 G HN 0.701 nan 8.290 nan 0.000 0.509 63 R N -0.311 120.149 120.500 -0.067 0.000 2.439 63 R HA 0.583 4.925 4.340 0.003 0.000 0.310 63 R C -0.471 175.706 176.300 -0.205 0.000 0.955 63 R CA -0.718 55.306 56.100 -0.126 0.000 0.853 63 R CB 1.631 31.855 30.300 -0.126 0.000 1.171 63 R HN 0.095 nan 8.270 nan 0.000 0.449 64 V N 4.790 124.500 119.914 -0.340 0.000 2.427 64 V HA 0.388 4.510 4.120 0.003 0.000 0.286 64 V C -0.237 175.366 176.094 -0.818 0.000 1.034 64 V CA -0.866 61.083 62.300 -0.585 0.000 0.893 64 V CB 1.611 32.990 31.823 -0.739 0.000 0.982 64 V HN 0.781 nan 8.190 nan 0.000 0.452 65 N N 2.940 121.205 118.700 -0.725 0.000 2.384 65 N HA 0.544 5.285 4.740 0.003 0.000 0.301 65 N C -1.358 173.798 175.510 -0.591 0.000 1.133 65 N CA -0.511 52.229 53.050 -0.517 0.000 0.853 65 N CB 2.435 40.779 38.487 -0.238 0.000 1.241 65 N HN 0.569 nan 8.380 nan 0.000 0.502 66 W N -0.244 121.097 121.300 0.069 0.000 3.032 66 W HA 0.524 5.185 4.660 0.003 0.000 0.335 66 W C -0.826 175.784 176.519 0.153 0.000 1.154 66 W CA -0.867 56.550 57.345 0.121 0.000 1.204 66 W CB 1.736 31.275 29.460 0.131 0.000 1.416 66 W HN 0.403 nan 8.180 nan 0.000 0.521 67 A N 3.456 126.536 122.820 0.433 0.000 2.249 67 A HA 0.620 4.942 4.320 0.003 0.000 0.314 67 A C -0.403 177.295 177.584 0.190 0.000 1.290 67 A CA -0.585 51.639 52.037 0.312 0.000 0.893 67 A CB 0.124 19.343 19.000 0.365 0.000 1.165 67 A HN 0.524 nan 8.150 nan 0.000 0.530 68 I N 4.057 124.698 120.570 0.118 0.000 2.460 68 I HA 0.026 4.198 4.170 0.003 0.000 0.297 68 I C -0.420 175.703 176.117 0.010 0.000 1.139 68 I CA 0.375 61.708 61.300 0.055 0.000 1.340 68 I CB -0.021 37.979 38.000 0.000 0.000 1.444 68 I HN 0.480 nan 8.210 nan 0.000 0.557 69 L N 7.132 128.380 121.223 0.043 0.000 2.283 69 L HA 0.282 4.623 4.340 0.003 0.000 0.287 69 L C -0.450 176.483 176.870 0.105 0.000 1.073 69 L CA -0.188 54.667 54.840 0.024 0.000 0.822 69 L CB 0.323 42.389 42.059 0.012 0.000 1.186 69 L HN 0.455 nan 8.230 nan 0.000 0.436 70 F N 3.266 123.139 119.950 -0.128 0.000 2.366 70 F HA 0.583 5.112 4.527 0.003 0.000 0.366 70 F C 0.720 176.491 175.800 -0.047 0.000 1.096 70 F CA -0.906 57.037 58.000 -0.095 0.000 1.060 70 F CB 1.194 40.087 39.000 -0.177 0.000 1.282 70 F HN 0.589 nan 8.300 nan 0.000 0.450 71 G N 5.378 113.941 108.800 -0.395 0.000 2.401 71 G HA2 -0.285 3.677 3.960 0.003 0.000 0.283 71 G HA3 -0.285 3.677 3.960 0.003 0.000 0.283 71 G C 0.454 175.264 174.900 -0.150 0.000 1.117 71 G CA 0.208 45.091 45.100 -0.360 0.000 1.051 71 G HN 0.915 nan 8.290 nan 0.000 0.510 72 K N -1.684 118.661 120.400 -0.092 0.000 3.048 72 K HA -0.258 4.064 4.320 0.003 0.000 0.274 72 K C 0.351 176.932 176.600 -0.031 0.000 1.098 72 K CA 1.962 58.219 56.287 -0.049 0.000 0.807 72 K CB -0.630 31.844 32.500 -0.042 0.000 1.217 72 K HN 0.912 nan 8.250 nan 0.000 0.477 73 E N -0.044 120.139 120.200 -0.029 0.000 2.372 73 E HA 0.278 4.630 4.350 0.003 0.000 0.279 73 E C -0.998 175.589 176.600 -0.022 0.000 0.946 73 E CA -0.800 55.606 56.400 0.010 0.000 0.769 73 E CB 2.061 31.823 29.700 0.103 0.000 1.230 73 E HN -0.007 nan 8.360 nan 0.000 0.442 74 V N 2.896 122.804 119.914 -0.011 0.000 2.521 74 V HA 0.217 4.339 4.120 0.003 0.000 0.286 74 V C 0.884 176.953 176.094 -0.042 0.000 1.034 74 V CA 0.929 63.207 62.300 -0.036 0.000 1.045 74 V CB 0.776 32.568 31.823 -0.053 0.000 0.974 74 V HN 0.822 nan 8.190 nan 0.000 0.480 75 A N 3.526 126.154 122.820 -0.321 0.000 2.140 75 A HA 0.704 5.026 4.320 0.003 0.000 0.209 75 A C 1.103 178.415 177.584 -0.453 0.000 1.181 75 A CA 0.848 52.376 52.037 -0.847 0.000 0.824 75 A CB 0.250 18.697 19.000 -0.921 0.000 0.879 75 A HN 1.221 nan 8.150 nan 0.000 0.480 76 G N -0.667 107.925 108.800 -0.347 0.000 2.498 76 G HA2 0.496 4.458 3.960 0.003 0.000 0.181 76 G HA3 0.496 4.458 3.960 0.003 0.000 0.181 76 G C -1.532 173.346 174.900 -0.037 0.000 1.169 76 G CA -0.041 44.844 45.100 -0.358 0.000 0.992 76 G HN 1.060 nan 8.290 nan 0.000 0.490 77 R N -1.196 119.341 120.500 0.062 0.000 2.687 77 R HA 0.795 5.137 4.340 0.003 0.000 0.265 77 R C -1.698 174.692 176.300 0.149 0.000 1.048 77 R CA -0.628 55.573 56.100 0.169 0.000 0.884 77 R CB 0.729 31.198 30.300 0.282 0.000 1.258 77 R HN 1.220 nan 8.270 nan 0.000 0.469 78 I N 0.721 121.412 120.570 0.201 0.000 2.730 78 I HA 0.801 4.973 4.170 0.003 0.000 0.298 78 I C -1.286 174.989 176.117 0.264 0.000 1.089 78 I CA -0.453 60.964 61.300 0.194 0.000 1.041 78 I CB 2.500 40.598 38.000 0.163 0.000 1.235 78 I HN 0.865 nan 8.210 nan 0.000 0.423 79 S N 4.564 120.355 115.700 0.150 0.000 2.607 79 S HA 0.502 4.974 4.470 0.003 0.000 0.273 79 S C -1.186 173.394 174.600 -0.033 0.000 1.148 79 S CA -0.671 57.546 58.200 0.027 0.000 0.833 79 S CB 2.100 65.238 63.200 -0.103 0.000 1.130 79 S HN 0.576 nan 8.310 nan 0.000 0.470 80 V N 0.367 120.182 119.914 -0.165 0.000 2.350 80 V HA 0.683 4.805 4.120 0.003 0.000 0.276 80 V C -0.565 175.431 176.094 -0.163 0.000 1.028 80 V CA -0.420 61.764 62.300 -0.193 0.000 0.860 80 V CB 0.066 31.654 31.823 -0.392 0.000 0.990 80 V HN 0.757 nan 8.190 nan 0.000 0.453 81 I N 4.080 124.576 120.570 -0.123 0.000 2.525 81 I HA 0.693 4.864 4.170 0.003 0.000 0.301 81 I C 1.043 177.116 176.117 -0.073 0.000 0.992 81 I CA -0.507 60.736 61.300 -0.094 0.000 1.162 81 I CB 1.733 39.682 38.000 -0.085 0.000 1.332 81 I HN 1.037 nan 8.210 nan 0.000 0.458 82 A N 4.763 127.546 122.820 -0.060 0.000 2.739 82 A HA -0.118 4.203 4.320 0.003 0.000 0.296 82 A C -2.367 175.187 177.584 -0.050 0.000 1.488 82 A CA -0.496 51.505 52.037 -0.059 0.000 0.746 82 A CB -2.167 16.791 19.000 -0.070 0.000 1.047 82 A HN 0.505 nan 8.150 nan 0.000 0.477 83 P HA 0.283 nan 4.420 nan 0.000 0.263 83 P C -0.171 177.040 177.300 -0.149 0.000 1.276 83 P CA 0.755 63.867 63.100 0.019 0.000 0.986 83 P CB 0.168 31.982 31.700 0.191 0.000 1.105 84 E N 5.047 125.101 120.200 -0.242 0.000 2.400 84 E HA 0.145 4.496 4.350 0.003 0.000 0.232 84 E C -1.817 174.467 176.600 -0.526 0.000 0.988 84 E CA -1.803 54.430 56.400 -0.278 0.000 0.823 84 E CB 0.831 30.444 29.700 -0.145 0.000 1.246 84 E HN 0.324 nan 8.360 nan 0.000 0.441 85 P HA -0.184 nan 4.420 nan 0.000 0.223 85 P C 0.533 177.525 177.300 -0.513 0.000 1.144 85 P CA 1.014 63.282 63.100 -1.386 0.000 0.783 85 P CB 0.385 31.235 31.700 -1.416 0.000 0.771 86 E N -0.973 119.064 120.200 -0.271 0.000 2.007 86 E HA -0.200 4.152 4.350 0.003 0.000 0.194 86 E C 1.431 177.937 176.600 -0.156 0.000 0.999 86 E CA 1.511 57.814 56.400 -0.162 0.000 0.811 86 E CB -1.268 28.370 29.700 -0.103 0.000 0.762 86 E HN 0.482 nan 8.360 nan 0.000 0.450 87 H N -0.354 118.658 119.070 -0.097 0.000 2.533 87 H HA 0.535 5.092 4.556 0.003 0.000 0.271 87 H C -0.098 175.247 175.328 0.028 0.000 1.000 87 H CA 0.278 56.311 56.048 -0.025 0.000 1.149 87 H CB -0.024 29.725 29.762 -0.022 0.000 1.375 87 H HN 0.253 nan 8.280 nan 0.000 0.582 88 A N 1.108 124.002 122.820 0.124 0.000 2.475 88 A HA -0.241 4.081 4.320 0.003 0.000 0.295 88 A C 0.374 178.171 177.584 0.356 0.000 1.457 88 A CA 1.172 53.413 52.037 0.340 0.000 0.734 88 A CB -2.068 17.140 19.000 0.346 0.000 1.118 88 A HN 0.713 nan 8.150 nan 0.000 0.400 89 K N -0.979 119.557 120.400 0.226 0.000 2.548 89 K HA 0.915 5.237 4.320 0.003 0.000 0.282 89 K C -0.751 175.935 176.600 0.143 0.000 1.006 89 K CA -0.661 55.745 56.287 0.199 0.000 0.892 89 K CB 1.419 33.977 32.500 0.098 0.000 1.499 89 K HN 1.375 nan 8.250 nan 0.000 0.433 90 L N -3.002 118.276 121.223 0.092 0.000 2.947 90 L HA 0.547 4.889 4.340 0.003 0.000 0.267 90 L C -1.310 175.505 176.870 -0.091 0.000 1.004 90 L CA -0.722 54.144 54.840 0.044 0.000 0.937 90 L CB 1.432 43.618 42.059 0.212 0.000 1.496 90 L HN 0.915 nan 8.230 nan 0.000 0.409 91 E N 0.820 120.937 120.200 -0.139 0.000 2.222 91 E HA 0.836 5.187 4.350 0.003 0.000 0.267 91 E C -1.654 174.741 176.600 -0.341 0.000 0.963 91 E CA -0.919 55.319 56.400 -0.270 0.000 0.837 91 E CB 1.789 31.385 29.700 -0.174 0.000 1.183 91 E HN 0.745 nan 8.360 nan 0.000 0.403 92 L N 2.540 123.422 121.223 -0.567 0.000 2.404 92 L HA 0.511 4.853 4.340 0.003 0.000 0.272 92 L C -0.099 176.671 176.870 -0.166 0.000 0.980 92 L CA -0.884 53.718 54.840 -0.397 0.000 0.836 92 L CB 1.995 43.752 42.059 -0.504 0.000 1.238 92 L HN 0.611 nan 8.230 nan 0.000 0.408 93 G N 1.133 109.911 108.800 -0.037 0.000 2.368 93 G HA2 0.648 4.609 3.960 0.003 0.000 0.320 93 G HA3 0.648 4.609 3.960 0.003 0.000 0.320 93 G C -0.285 174.669 174.900 0.091 0.000 1.158 93 G CA -0.214 44.915 45.100 0.049 0.000 0.912 93 G HN 0.487 nan 8.290 nan 0.000 0.456 94 T N -0.298 114.332 114.554 0.127 0.000 2.906 94 T HA 0.787 5.139 4.350 0.003 0.000 0.295 94 T C -0.471 174.300 174.700 0.119 0.000 1.075 94 T CA -0.903 61.268 62.100 0.119 0.000 1.005 94 T CB 2.072 71.012 68.868 0.120 0.000 1.136 94 T HN 1.330 nan 8.240 nan 0.000 0.498 95 M N 0.808 120.476 119.600 0.113 0.000 2.449 95 M HA 0.770 5.252 4.480 0.003 0.000 0.291 95 M C -2.805 173.548 176.300 0.087 0.000 1.148 95 M CA -0.792 54.592 55.300 0.140 0.000 0.925 95 M CB 0.768 33.454 32.600 0.143 0.000 1.767 95 M HN 0.561 nan 8.290 nan 0.000 0.503 96 L N 2.509 123.842 121.223 0.183 0.000 2.409 96 L HA 0.790 5.132 4.340 0.003 0.000 0.262 96 L C -0.968 175.914 176.870 0.020 0.000 0.992 96 L CA -0.166 54.701 54.840 0.044 0.000 0.817 96 L CB 1.810 43.983 42.059 0.189 0.000 1.350 96 L HN 0.725 nan 8.230 nan 0.000 0.411 97 F N 1.019 121.070 119.950 0.168 0.000 2.553 97 F HA 0.087 4.616 4.527 0.003 0.000 0.356 97 F C 1.780 177.196 175.800 -0.641 0.000 1.142 97 F CA -0.012 57.951 58.000 -0.061 0.000 1.322 97 F CB 0.276 39.349 39.000 0.122 0.000 1.126 97 F HN 0.591 nan 8.300 nan 0.000 0.599 98 K N 2.515 122.412 120.400 -0.839 0.000 2.059 98 K HA -0.179 4.143 4.320 0.003 0.000 0.212 98 K C -0.912 175.212 176.600 -0.793 0.000 1.050 98 K CA 1.597 56.991 56.287 -1.488 0.000 0.927 98 K CB -1.050 30.890 32.500 -0.934 0.000 0.714 98 K HN 0.377 nan 8.250 nan 0.000 0.447 99 P HA -0.085 nan 4.420 nan 0.000 0.242 99 P C -0.166 176.711 177.300 -0.705 0.000 1.198 99 P CA 0.921 63.642 63.100 -0.633 0.000 0.756 99 P CB 0.018 31.225 31.700 -0.823 0.000 0.911 100 F N -4.250 115.588 119.950 -0.186 0.000 2.767 100 F HA 0.235 4.764 4.527 0.003 0.000 0.323 100 F C 0.694 176.526 175.800 0.053 0.000 1.091 100 F CA -0.821 57.152 58.000 -0.045 0.000 1.192 100 F CB -0.279 38.713 39.000 -0.014 0.000 1.056 100 F HN -0.154 nan 8.300 nan 0.000 0.571 101 W N 1.763 123.136 121.300 0.121 0.000 2.397 101 W HA 0.435 5.096 4.660 0.002 0.000 0.327 101 W C 1.197 177.730 176.519 0.024 0.000 1.421 101 W CA 0.505 57.882 57.345 0.053 0.000 1.288 101 W CB -0.221 29.262 29.460 0.039 0.000 1.312 101 W HN 0.336 nan 8.180 nan 0.000 0.559 102 G N 1.548 110.471 108.800 0.206 0.000 2.227 102 G HA2 -0.207 3.755 3.960 0.003 0.000 0.168 102 G HA3 -0.207 3.755 3.960 0.003 0.000 0.168 102 G C 0.055 174.980 174.900 0.042 0.000 1.006 102 G CA -0.094 45.065 45.100 0.099 0.000 0.684 102 G HN 0.638 nan 8.290 nan 0.000 0.489 103 S N 0.041 115.743 115.700 0.004 0.000 2.565 103 S HA 0.698 5.170 4.470 0.003 0.000 0.290 103 S C -1.371 173.096 174.600 -0.222 0.000 1.150 103 S CA -1.092 57.031 58.200 -0.129 0.000 1.058 103 S CB 2.542 65.538 63.200 -0.340 0.000 1.032 103 S HN -0.076 nan 8.310 nan 0.000 0.510 104 P HA 0.003 nan 4.420 nan 0.000 0.229 104 P C 1.336 178.447 177.300 -0.316 0.000 1.150 104 P CA 1.030 63.958 63.100 -0.286 0.000 0.765 104 P CB -0.211 31.264 31.700 -0.375 0.000 0.783 105 A N 0.512 123.078 122.820 -0.423 0.000 1.873 105 A HA -0.308 4.014 4.320 0.003 0.000 0.218 105 A C 2.316 179.787 177.584 -0.188 0.000 1.193 105 A CA 2.397 54.212 52.037 -0.369 0.000 0.629 105 A CB -1.689 16.941 19.000 -0.617 0.000 0.826 105 A HN 0.222 nan 8.150 nan 0.000 0.447 106 N N -0.432 118.178 118.700 -0.151 0.000 2.084 106 N HA -0.173 4.569 4.740 0.003 0.000 0.190 106 N C 1.651 177.118 175.510 -0.073 0.000 1.030 106 N CA 2.152 55.160 53.050 -0.071 0.000 0.849 106 N CB -0.243 38.226 38.487 -0.030 0.000 1.012 106 N HN 0.570 nan 8.380 nan 0.000 0.423 107 K N 0.116 120.447 120.400 -0.115 0.000 2.002 107 K HA -0.163 4.158 4.320 0.003 0.000 0.209 107 K C 2.017 178.573 176.600 -0.073 0.000 1.048 107 K CA 1.463 57.681 56.287 -0.114 0.000 0.930 107 K CB -0.252 32.139 32.500 -0.181 0.000 0.714 107 K HN 0.364 nan 8.250 nan 0.000 0.438 108 E N 0.824 120.951 120.200 -0.122 0.000 2.150 108 E HA -0.172 4.179 4.350 0.003 0.000 0.193 108 E C 1.955 178.579 176.600 0.041 0.000 0.985 108 E CA 0.830 57.215 56.400 -0.025 0.000 0.814 108 E CB -0.020 29.624 29.700 -0.095 0.000 0.752 108 E HN 0.319 nan 8.360 nan 0.000 0.466 109 A N 1.414 124.223 122.820 -0.018 0.000 1.917 109 A HA -0.259 4.062 4.320 0.003 0.000 0.219 109 A C 2.009 179.558 177.584 -0.058 0.000 1.182 109 A CA 1.960 53.974 52.037 -0.037 0.000 0.633 109 A CB -0.349 18.639 19.000 -0.021 0.000 0.819 109 A HN 0.188 nan 8.150 nan 0.000 0.448 110 K N -2.130 118.274 120.400 0.007 0.000 2.076 110 K HA -0.054 4.268 4.320 0.003 0.000 0.204 110 K C 1.998 178.621 176.600 0.037 0.000 1.051 110 K CA 1.192 57.500 56.287 0.034 0.000 0.949 110 K CB -0.410 32.153 32.500 0.104 0.000 0.726 110 K HN 0.499 nan 8.250 nan 0.000 0.443 111 Y N 2.578 122.876 120.300 -0.004 0.000 2.139 111 Y HA -0.285 4.266 4.550 0.003 0.000 0.282 111 Y C 1.728 177.657 175.900 0.048 0.000 1.179 111 Y CA 1.480 59.641 58.100 0.101 0.000 1.161 111 Y CB -0.461 38.057 38.460 0.097 0.000 0.970 111 Y HN -0.052 nan 8.280 nan 0.000 0.511 112 L N -0.729 120.366 121.223 -0.213 0.000 2.046 112 L HA -0.257 4.085 4.340 0.003 0.000 0.208 112 L C 2.450 178.984 176.870 -0.560 0.000 1.077 112 L CA 1.480 56.057 54.840 -0.438 0.000 0.747 112 L CB -0.640 41.125 42.059 -0.489 0.000 0.896 112 L HN 0.280 nan 8.230 nan 0.000 0.432 113 L N -0.918 119.980 121.223 -0.542 0.000 2.270 113 L HA -0.105 4.237 4.340 0.003 0.000 0.210 113 L C 2.412 179.079 176.870 -0.338 0.000 1.104 113 L CA 0.422 54.984 54.840 -0.464 0.000 0.804 113 L CB -0.228 41.579 42.059 -0.419 0.000 0.937 113 L HN 0.257 nan 8.230 nan 0.000 0.450 114 L N 0.164 121.179 121.223 -0.348 0.000 2.027 114 L HA -0.190 4.152 4.340 0.003 0.000 0.206 114 L C 2.938 179.369 176.870 -0.731 0.000 1.074 114 L CA 1.516 56.022 54.840 -0.557 0.000 0.745 114 L CB -0.568 41.184 42.059 -0.511 0.000 0.898 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 R N -0.640 119.650 120.500 -0.351 0.000 2.075 115 R HA -0.218 4.124 4.340 0.003 0.000 0.232 115 R C 2.217 178.501 176.300 -0.025 0.000 1.126 115 R CA 1.720 57.864 56.100 0.073 0.000 0.963 115 R CB -0.939 29.505 30.300 0.239 0.000 0.858 115 R HN 0.296 nan 8.270 nan 0.000 0.435 116 H N 0.644 119.598 119.070 -0.193 0.000 2.518 116 H HA 0.121 4.679 4.556 0.003 0.000 0.289 116 H C 1.741 176.936 175.328 -0.221 0.000 1.051 116 H CA 1.286 57.252 56.048 -0.137 0.000 1.280 116 H CB 0.118 29.829 29.762 -0.084 0.000 1.380 116 H HN 0.439 nan 8.280 nan 0.000 0.566 117 A N -0.635 121.915 122.820 -0.451 0.000 1.871 117 A HA 0.074 4.395 4.320 0.003 0.000 0.211 117 A C 1.808 179.008 177.584 -0.640 0.000 1.207 117 A CA 0.727 52.369 52.037 -0.658 0.000 0.620 117 A CB -0.609 17.927 19.000 -0.773 0.000 0.860 117 A HN 0.324 nan 8.150 nan 0.000 0.450 118 F N 0.581 120.313 119.950 -0.362 0.000 2.118 118 F HA 0.029 4.557 4.527 0.003 0.000 0.293 118 F C 2.465 178.205 175.800 -0.100 0.000 1.102 118 F CA 1.434 59.291 58.000 -0.239 0.000 1.247 118 F CB -0.776 38.027 39.000 -0.328 0.000 1.017 118 F HN 0.244 nan 8.300 nan 0.000 0.475 119 E N 0.127 120.436 120.200 0.181 0.000 2.028 119 E HA -0.125 4.226 4.350 0.003 0.000 0.191 119 E C 2.297 178.898 176.600 0.001 0.000 0.988 119 E CA 1.580 58.070 56.400 0.151 0.000 0.799 119 E CB -0.401 29.433 29.700 0.223 0.000 0.755 119 E HN 0.150 nan 8.360 nan 0.000 0.447 120 V N 1.416 121.268 119.914 -0.103 0.000 2.284 120 V HA -0.170 3.952 4.120 0.003 0.000 0.236 120 V C 2.283 178.164 176.094 -0.355 0.000 1.044 120 V CA 1.196 63.377 62.300 -0.199 0.000 1.019 120 V CB -0.509 31.169 31.823 -0.241 0.000 0.657 120 V HN 0.218 nan 8.190 nan 0.000 0.465 121 L N 0.019 120.873 121.223 -0.615 0.000 2.549 121 L HA -0.018 4.323 4.340 0.003 0.000 0.230 121 L C 1.122 177.609 176.870 -0.638 0.000 1.162 121 L CA 0.425 54.754 54.840 -0.851 0.000 0.834 121 L CB -0.436 40.840 42.059 -1.305 0.000 0.947 121 L HN 0.381 nan 8.230 nan 0.000 0.452 122 R N -1.322 118.974 120.500 -0.340 0.000 3.641 122 R HA -0.165 4.177 4.340 0.003 0.000 0.286 122 R C 0.560 176.811 176.300 -0.082 0.000 1.153 122 R CA 0.757 56.778 56.100 -0.130 0.000 0.775 122 R CB -2.560 27.692 30.300 -0.080 0.000 1.215 122 R HN 0.390 nan 8.270 nan 0.000 0.474 123 A N 0.589 123.281 122.820 -0.214 0.000 2.504 123 A HA 0.147 4.468 4.320 0.003 0.000 0.242 123 A C 1.299 179.006 177.584 0.205 0.000 1.100 123 A CA 0.944 52.950 52.037 -0.052 0.000 0.786 123 A CB 0.252 19.077 19.000 -0.291 0.000 1.050 123 A HN 0.323 nan 8.150 nan 0.000 0.512 124 E N -0.948 119.410 120.200 0.263 0.000 2.508 124 E HA 0.178 4.530 4.350 0.003 0.000 0.217 124 E C 0.394 177.176 176.600 0.304 0.000 0.896 124 E CA 0.269 56.834 56.400 0.275 0.000 1.118 124 E CB 0.331 30.153 29.700 0.204 0.000 1.133 124 E HN 0.607 nan 8.360 nan 0.000 0.526 125 R N -0.374 120.294 120.500 0.280 0.000 2.604 125 R HA 0.549 4.891 4.340 0.003 0.000 0.270 125 R C -1.896 174.499 176.300 0.159 0.000 1.052 125 R CA -0.603 55.643 56.100 0.243 0.000 0.902 125 R CB 1.835 32.236 30.300 0.169 0.000 1.233 125 R HN -0.076 nan 8.270 nan 0.000 0.455 126 V N 5.081 125.103 119.914 0.179 0.000 2.501 126 V HA 0.193 4.315 4.120 0.003 0.000 0.277 126 V C -0.608 175.553 176.094 0.111 0.000 1.004 126 V CA -0.756 61.569 62.300 0.043 0.000 0.862 126 V CB 1.314 33.128 31.823 -0.014 0.000 1.035 126 V HN 0.799 nan 8.190 nan 0.000 0.448 127 Q N 3.182 122.976 119.800 -0.009 0.000 2.214 127 Q HA 0.809 5.151 4.340 0.003 0.000 0.251 127 Q C -1.642 174.302 176.000 -0.094 0.000 0.936 127 Q CA -0.595 55.269 55.803 0.102 0.000 0.894 127 Q CB 2.065 30.846 28.738 0.073 0.000 1.252 127 Q HN 0.436 nan 8.270 nan 0.000 0.448 128 F N 0.593 120.613 119.950 0.117 0.000 2.507 128 F HA 0.422 4.951 4.527 0.003 0.000 0.328 128 F C -0.393 175.488 175.800 0.134 0.000 1.136 128 F CA -0.896 57.176 58.000 0.119 0.000 0.930 128 F CB 2.089 41.170 39.000 0.134 0.000 1.166 128 F HN 0.398 nan 8.300 nan 0.000 0.436 129 K N 4.057 124.582 120.400 0.209 0.000 2.292 129 K HA 0.616 4.937 4.320 0.003 0.000 0.270 129 K C -0.712 175.980 176.600 0.154 0.000 1.062 129 K CA -0.645 55.727 56.287 0.141 0.000 0.916 129 K CB 1.691 34.230 32.500 0.066 0.000 1.166 129 K HN 0.503 nan 8.250 nan 0.000 0.458 130 V N -1.307 118.707 119.914 0.166 0.000 2.919 130 V HA 0.399 4.521 4.120 0.003 0.000 0.316 130 V C -0.106 176.038 176.094 0.082 0.000 1.077 130 V CA -1.117 61.270 62.300 0.145 0.000 0.977 130 V CB 1.922 33.859 31.823 0.189 0.000 1.039 130 V HN 0.614 nan 8.190 nan 0.000 0.441 131 D N 1.322 121.763 120.400 0.068 0.000 2.390 131 D HA 0.078 4.720 4.640 0.003 0.000 0.249 131 D C 0.825 177.087 176.300 -0.062 0.000 1.144 131 D CA -0.163 53.849 54.000 0.021 0.000 0.880 131 D CB 1.740 42.579 40.800 0.065 0.000 1.182 131 D HN 0.697 nan 8.370 nan 0.000 0.451 132 L N 5.470 126.652 121.223 -0.068 0.000 2.127 132 L HA -0.150 4.192 4.340 0.003 0.000 0.211 132 L C 2.207 178.967 176.870 -0.183 0.000 1.089 132 L CA 1.651 56.434 54.840 -0.094 0.000 0.757 132 L CB -0.176 41.843 42.059 -0.066 0.000 0.899 132 L HN 0.423 nan 8.230 nan 0.000 0.434 133 R N -0.709 119.604 120.500 -0.311 0.000 2.115 133 R HA -0.029 4.313 4.340 0.003 0.000 0.226 133 R C 0.803 176.595 176.300 -0.846 0.000 1.100 133 R CA 0.521 56.275 56.100 -0.577 0.000 0.980 133 R CB -0.504 29.342 30.300 -0.756 0.000 0.875 133 R HN 0.325 nan 8.270 nan 0.000 0.445 134 N N 2.314 120.565 118.700 -0.749 0.000 2.671 134 N HA -0.058 4.684 4.740 0.003 0.000 0.274 134 N C -0.042 175.345 175.510 -0.206 0.000 1.188 134 N CA 0.307 53.094 53.050 -0.438 0.000 1.065 134 N CB 0.537 38.972 38.487 -0.086 0.000 1.415 134 N HN 0.290 nan 8.380 nan 0.000 0.511 135 E N 1.553 121.634 120.200 -0.199 0.000 2.208 135 E HA -0.146 4.206 4.350 0.003 0.000 0.193 135 E C 1.660 178.195 176.600 -0.107 0.000 0.988 135 E CA 0.414 56.743 56.400 -0.118 0.000 0.828 135 E CB 0.314 29.953 29.700 -0.102 0.000 0.763 135 E HN 0.524 nan 8.360 nan 0.000 0.478 136 R N 0.901 121.324 120.500 -0.130 0.000 2.080 136 R HA -0.137 4.205 4.340 0.003 0.000 0.236 136 R C 2.265 178.451 176.300 -0.191 0.000 1.137 136 R CA 1.849 57.840 56.100 -0.183 0.000 0.943 136 R CB -0.109 30.022 30.300 -0.282 0.000 0.846 136 R HN 0.004 nan 8.270 nan 0.000 0.431 137 S N 0.752 116.356 115.700 -0.160 0.000 2.399 137 S HA -0.162 4.310 4.470 0.003 0.000 0.231 137 S C 1.814 176.333 174.600 -0.135 0.000 1.022 137 S CA 1.252 59.371 58.200 -0.135 0.000 0.983 137 S CB -0.130 63.038 63.200 -0.052 0.000 0.803 137 S HN 0.442 nan 8.310 nan 0.000 0.480 138 Q N 0.838 120.589 119.800 -0.083 0.000 2.050 138 Q HA -0.034 4.307 4.340 0.003 0.000 0.202 138 Q C 2.285 178.185 176.000 -0.167 0.000 0.980 138 Q CA 1.081 56.848 55.803 -0.060 0.000 0.840 138 Q CB -0.206 28.569 28.738 0.062 0.000 0.898 138 Q HN 0.459 nan 8.270 nan 0.000 0.424 139 R N 0.115 120.536 120.500 -0.130 0.000 2.237 139 R HA -0.012 4.330 4.340 0.003 0.000 0.219 139 R C 2.070 178.268 176.300 -0.171 0.000 1.080 139 R CA 0.778 56.798 56.100 -0.133 0.000 0.995 139 R CB -0.144 30.094 30.300 -0.104 0.000 0.875 139 R HN 0.192 nan 8.270 nan 0.000 0.462 140 A N 1.007 123.707 122.820 -0.199 0.000 1.930 140 A HA -0.023 4.299 4.320 0.003 0.000 0.215 140 A C 1.999 179.431 177.584 -0.255 0.000 1.176 140 A CA 0.775 52.688 52.037 -0.206 0.000 0.632 140 A CB -0.189 18.690 19.000 -0.203 0.000 0.819 140 A HN 0.164 nan 8.150 nan 0.000 0.445 141 L N -0.436 120.572 121.223 -0.358 0.000 2.478 141 L HA -0.040 4.302 4.340 0.003 0.000 0.223 141 L C 2.192 178.806 176.870 -0.426 0.000 1.140 141 L CA 0.382 54.928 54.840 -0.491 0.000 0.842 141 L CB -0.310 41.272 42.059 -0.794 0.000 0.953 141 L HN 0.312 nan 8.230 nan 0.000 0.452 142 E N 0.728 120.730 120.200 -0.330 0.000 2.072 142 E HA -0.113 4.239 4.350 0.003 0.000 0.190 142 E C 2.261 178.769 176.600 -0.153 0.000 0.982 142 E CA 1.321 57.593 56.400 -0.214 0.000 0.803 142 E CB -0.014 29.598 29.700 -0.146 0.000 0.755 142 E HN 0.417 nan 8.360 nan 0.000 0.453 143 A N 1.015 123.745 122.820 -0.150 0.000 2.119 143 A HA 0.023 4.345 4.320 0.003 0.000 0.216 143 A C 2.164 179.677 177.584 -0.117 0.000 1.152 143 A CA 0.326 52.293 52.037 -0.117 0.000 0.708 143 A CB -0.373 18.560 19.000 -0.111 0.000 0.805 143 A HN 0.218 nan 8.150 nan 0.000 0.460 144 L N -1.598 119.534 121.223 -0.150 0.000 2.023 144 L HA 0.180 4.522 4.340 0.003 0.000 0.205 144 L C 1.622 178.447 176.870 -0.076 0.000 1.073 144 L CA 1.751 56.514 54.840 -0.128 0.000 0.745 144 L CB 0.037 41.974 42.059 -0.203 0.000 0.900 144 L HN 0.480 nan 8.230 nan 0.000 0.435 145 G N -1.658 107.080 108.800 -0.103 0.000 2.559 145 G HA2 -0.070 3.892 3.960 0.003 0.000 0.202 145 G HA3 -0.070 3.892 3.960 0.003 0.000 0.202 145 G C 0.272 175.147 174.900 -0.042 0.000 0.992 145 G CA -0.083 44.992 45.100 -0.041 0.000 0.764 145 G HN 0.640 nan 8.290 nan 0.000 0.525 146 A N 0.328 123.066 122.820 -0.136 0.000 2.483 146 A HA 0.633 4.954 4.320 0.003 0.000 0.238 146 A C 0.483 178.078 177.584 0.019 0.000 1.070 146 A CA 0.422 52.399 52.037 -0.100 0.000 0.770 146 A CB 0.751 19.550 19.000 -0.335 0.000 1.008 146 A HN 1.033 nan 8.150 nan 0.000 0.497 147 V N 2.846 122.856 119.914 0.160 0.000 2.472 147 V HA 0.350 4.472 4.120 0.003 0.000 0.290 147 V C 0.784 177.076 176.094 0.330 0.000 1.037 147 V CA -0.652 61.763 62.300 0.190 0.000 0.908 147 V CB 1.448 33.344 31.823 0.122 0.000 0.985 147 V HN 0.921 nan 8.190 nan 0.000 0.454 148 R N 2.998 123.664 120.500 0.276 0.000 2.272 148 R HA 0.187 4.528 4.340 0.003 0.000 0.334 148 R C 0.785 177.073 176.300 -0.020 0.000 1.117 148 R CA -0.016 56.138 56.100 0.090 0.000 0.966 148 R CB 0.329 30.703 30.300 0.123 0.000 1.049 148 R HN 0.827 nan 8.270 nan 0.000 0.477 149 E N 2.137 122.295 120.200 -0.070 0.000 2.086 149 E HA 0.086 4.438 4.350 0.003 0.000 0.190 149 E C 0.712 177.270 176.600 -0.071 0.000 0.975 149 E CA 0.699 57.074 56.400 -0.041 0.000 0.813 149 E CB 0.322 30.012 29.700 -0.016 0.000 0.768 149 E HN 0.820 nan 8.360 nan 0.000 0.457 150 G N -0.468 108.253 108.800 -0.132 0.000 2.321 150 G HA2 0.312 4.274 3.960 0.003 0.000 0.296 150 G HA3 0.312 4.274 3.960 0.003 0.000 0.296 150 G C -1.806 173.008 174.900 -0.143 0.000 1.287 150 G CA -0.836 44.197 45.100 -0.112 0.000 0.846 150 G HN -0.031 nan 8.290 nan 0.000 0.508 151 V N 0.759 120.614 119.914 -0.097 0.000 2.483 151 V HA 0.453 4.574 4.120 0.003 0.000 0.297 151 V C 0.065 176.128 176.094 -0.050 0.000 1.027 151 V CA -0.553 61.695 62.300 -0.087 0.000 0.855 151 V CB 1.471 33.248 31.823 -0.077 0.000 0.995 151 V HN 0.640 nan 8.190 nan 0.000 0.424 152 L N 5.597 126.797 121.223 -0.038 0.000 2.363 152 L HA 0.398 4.740 4.340 0.003 0.000 0.286 152 L C 0.816 177.687 176.870 0.001 0.000 1.106 152 L CA -0.220 54.611 54.840 -0.015 0.000 0.859 152 L CB -0.034 42.021 42.059 -0.006 0.000 1.223 152 L HN 0.561 nan 8.230 nan 0.000 0.446 153 R N 4.834 125.333 120.500 -0.002 0.000 2.446 153 R HA 0.031 4.372 4.340 0.003 0.000 0.314 153 R C 0.181 176.500 176.300 0.031 0.000 1.003 153 R CA -0.210 55.892 56.100 0.005 0.000 1.018 153 R CB -0.032 30.260 30.300 -0.013 0.000 0.945 153 R HN 0.437 nan 8.270 nan 0.000 0.419 154 K N 1.544 121.986 120.400 0.071 0.000 3.257 154 K HA -0.299 4.023 4.320 0.003 0.000 0.270 154 K C 0.407 177.112 176.600 0.176 0.000 0.984 154 K CA 0.676 57.067 56.287 0.172 0.000 0.739 154 K CB -0.993 31.568 32.500 0.102 0.000 1.351 154 K HN 0.632 nan 8.250 nan 0.000 0.463 155 N N 0.822 119.587 118.700 0.109 0.000 2.106 155 N HA -0.071 4.670 4.740 0.003 0.000 0.188 155 N C 0.119 175.675 175.510 0.077 0.000 1.029 155 N CA 1.360 54.455 53.050 0.074 0.000 0.848 155 N CB 0.421 38.931 38.487 0.039 0.000 1.007 155 N HN 0.329 nan 8.380 nan 0.000 0.423 156 R N -0.809 119.730 120.500 0.065 0.000 2.854 156 R HA 0.387 4.729 4.340 0.003 0.000 0.271 156 R C -0.886 175.367 176.300 -0.078 0.000 0.994 156 R CA -0.912 55.191 56.100 0.004 0.000 0.945 156 R CB 1.888 32.183 30.300 -0.008 0.000 1.194 156 R HN 0.003 nan 8.270 nan 0.000 0.476 157 R N 2.400 122.772 120.500 -0.214 0.000 2.295 157 R HA 0.334 4.676 4.340 0.003 0.000 0.324 157 R C -0.519 175.634 176.300 -0.245 0.000 0.968 157 R CA -0.471 55.359 56.100 -0.451 0.000 0.837 157 R CB 0.691 30.592 30.300 -0.665 0.000 1.133 157 R HN 0.508 nan 8.270 nan 0.000 0.450 158 L N 6.122 127.230 121.223 -0.192 0.000 2.473 158 L HA 0.162 4.504 4.340 0.003 0.000 0.268 158 L C -1.335 175.478 176.870 -0.096 0.000 1.215 158 L CA -1.687 53.098 54.840 -0.091 0.000 0.823 158 L CB 0.557 42.594 42.059 -0.037 0.000 1.099 158 L HN 0.541 nan 8.230 nan 0.000 0.483 159 P HA -0.131 nan 4.420 nan 0.000 0.229 159 P C 0.190 177.465 177.300 -0.041 0.000 1.150 159 P CA 1.153 64.227 63.100 -0.044 0.000 0.765 159 P CB 0.117 31.805 31.700 -0.021 0.000 0.783 160 D N -2.525 117.850 120.400 -0.041 0.000 2.395 160 D HA 0.162 4.804 4.640 0.003 0.000 0.213 160 D C 1.588 177.868 176.300 -0.033 0.000 1.110 160 D CA 0.594 54.579 54.000 -0.025 0.000 0.835 160 D CB 0.440 41.237 40.800 -0.005 0.000 0.965 160 D HN 0.119 nan 8.370 nan 0.000 0.505 161 G N 1.251 109.998 108.800 -0.088 0.000 2.241 161 G HA2 -0.262 3.700 3.960 0.003 0.000 0.244 161 G HA3 -0.262 3.700 3.960 0.003 0.000 0.244 161 G C 0.644 175.457 174.900 -0.145 0.000 0.998 161 G CA 0.081 45.106 45.100 -0.124 0.000 0.621 161 G HN 0.571 nan 8.290 nan 0.000 0.519 162 A N 0.475 123.263 122.820 -0.053 0.000 2.454 162 A HA 0.641 4.963 4.320 0.003 0.000 0.260 162 A C 0.020 177.597 177.584 -0.012 0.000 1.106 162 A CA -0.057 52.017 52.037 0.063 0.000 0.780 162 A CB -0.023 19.023 19.000 0.077 0.000 1.044 162 A HN 0.608 nan 8.150 nan 0.000 0.498 163 F N 1.530 121.496 119.950 0.027 0.000 2.412 163 F HA 0.436 4.965 4.527 0.002 0.000 0.348 163 F C 1.078 176.896 175.800 0.030 0.000 1.102 163 F CA 0.087 58.102 58.000 0.024 0.000 1.196 163 F CB 0.976 39.985 39.000 0.015 0.000 1.144 163 F HN 0.637 nan 8.300 nan 0.000 0.541 164 R N 2.311 122.907 120.500 0.159 0.000 2.532 164 R HA 0.278 4.620 4.340 0.003 0.000 0.295 164 R C -1.232 175.125 176.300 0.096 0.000 0.968 164 R CA -0.728 55.440 56.100 0.113 0.000 0.916 164 R CB 0.820 31.168 30.300 0.081 0.000 1.124 164 R HN 0.574 nan 8.270 nan 0.000 0.463 165 D N 3.780 124.218 120.400 0.063 0.000 2.524 165 D HA 0.090 4.731 4.640 0.003 0.000 0.222 165 D C -0.844 175.463 176.300 0.011 0.000 1.142 165 D CA -0.019 53.999 54.000 0.032 0.000 0.973 165 D CB 0.769 41.575 40.800 0.009 0.000 1.025 165 D HN 0.410 nan 8.370 nan 0.000 0.519 166 D N 1.270 121.681 120.400 0.019 0.000 2.401 166 D HA 0.022 4.664 4.640 0.003 0.000 0.254 166 D C 0.503 176.787 176.300 -0.027 0.000 1.192 166 D CA 0.125 54.132 54.000 0.011 0.000 0.885 166 D CB 1.793 42.605 40.800 0.020 0.000 1.147 166 D HN 0.026 nan 8.370 nan 0.000 0.478 167 V N 3.235 123.121 119.914 -0.046 0.000 2.498 167 V HA 0.097 4.219 4.120 0.003 0.000 0.279 167 V C 0.615 176.595 176.094 -0.190 0.000 1.048 167 V CA -0.684 61.524 62.300 -0.154 0.000 0.967 167 V CB 1.712 33.419 31.823 -0.193 0.000 0.988 167 V HN 0.221 nan 8.190 nan 0.000 0.473 168 V N 6.076 125.836 119.914 -0.257 0.000 2.383 168 V HA 0.448 4.570 4.120 0.003 0.000 0.275 168 V C -0.670 175.260 176.094 -0.273 0.000 1.036 168 V CA -0.466 61.737 62.300 -0.162 0.000 0.889 168 V CB 0.720 32.496 31.823 -0.077 0.000 0.985 168 V HN 0.706 nan 8.190 nan 0.000 0.459 169 Y N 2.143 122.516 120.300 0.121 0.000 2.570 169 Y HA 0.805 5.356 4.550 0.003 0.000 0.345 169 Y C 0.391 176.428 175.900 0.228 0.000 1.014 169 Y CA -0.624 57.553 58.100 0.130 0.000 1.063 169 Y CB 2.545 41.057 38.460 0.086 0.000 1.272 169 Y HN 0.770 nan 8.280 nan 0.000 0.477 170 S N -0.621 115.317 115.700 0.396 0.000 2.627 170 S HA 0.772 5.244 4.470 0.003 0.000 0.268 170 S C -2.263 172.509 174.600 0.286 0.000 1.130 170 S CA -0.943 57.476 58.200 0.366 0.000 0.819 170 S CB 1.289 64.638 63.200 0.248 0.000 1.100 170 S HN 0.395 nan 8.310 nan 0.000 0.465 171 V N 1.956 122.064 119.914 0.324 0.000 2.524 171 V HA 0.415 4.537 4.120 0.003 0.000 0.297 171 V C -0.194 176.039 176.094 0.231 0.000 1.035 171 V CA -0.662 61.791 62.300 0.254 0.000 0.867 171 V CB 1.240 33.243 31.823 0.300 0.000 1.004 171 V HN 0.904 nan 8.190 nan 0.000 0.426 172 L N 3.132 124.414 121.223 0.099 0.000 2.474 172 L HA 0.283 4.625 4.340 0.003 0.000 0.259 172 L C 1.837 178.604 176.870 -0.172 0.000 1.232 172 L CA -0.045 54.828 54.840 0.056 0.000 0.821 172 L CB 0.391 42.477 42.059 0.045 0.000 1.108 172 L HN 0.688 nan 8.230 nan 0.000 0.495 173 K N 0.375 120.723 120.400 -0.087 0.000 2.283 173 K HA -0.133 4.189 4.320 0.003 0.000 0.202 173 K C 1.121 177.622 176.600 -0.166 0.000 1.048 173 K CA 1.295 57.454 56.287 -0.214 0.000 0.948 173 K CB 0.285 32.831 32.500 0.077 0.000 0.742 173 K HN 0.534 nan 8.250 nan 0.000 0.458 174 E N 0.300 120.455 120.200 -0.076 0.000 2.474 174 E HA -0.015 4.337 4.350 0.003 0.000 0.194 174 E C 0.511 177.088 176.600 -0.039 0.000 1.041 174 E CA 0.472 56.851 56.400 -0.035 0.000 0.874 174 E CB 0.567 30.264 29.700 -0.005 0.000 0.914 174 E HN 0.364 nan 8.360 nan 0.000 0.498 175 E N -0.801 119.359 120.200 -0.066 0.000 2.476 175 E HA 0.017 4.369 4.350 0.003 0.000 0.199 175 E C 1.008 177.630 176.600 0.036 0.000 1.021 175 E CA -0.330 56.059 56.400 -0.019 0.000 0.907 175 E CB 0.046 29.748 29.700 0.004 0.000 0.974 175 E HN 0.371 nan 8.360 nan 0.000 0.489 176 W N 2.483 123.567 121.300 -0.360 0.000 2.354 176 W HA -0.104 4.558 4.660 0.003 0.000 0.315 176 W C -1.169 175.283 176.519 -0.111 0.000 1.206 176 W CA 0.700 57.848 57.345 -0.329 0.000 1.290 176 W CB -0.598 28.538 29.460 -0.539 0.000 1.152 176 W HN 0.036 nan 8.180 nan 0.000 0.489 177 P HA -0.197 nan 4.420 nan 0.000 0.217 177 P C 1.524 178.694 177.300 -0.216 0.000 1.151 177 P CA 2.988 65.927 63.100 -0.268 0.000 0.849 177 P CB -0.702 30.918 31.700 -0.134 0.000 0.787 178 G N -0.868 107.869 108.800 -0.106 0.000 2.395 178 G HA2 -0.163 3.798 3.960 0.003 0.000 0.214 178 G HA3 -0.163 3.798 3.960 0.003 0.000 0.214 178 G C 1.595 176.458 174.900 -0.061 0.000 1.177 178 G CA 0.493 45.550 45.100 -0.072 0.000 0.794 178 G HN 0.135 nan 8.290 nan 0.000 0.532 179 V N 1.042 120.969 119.914 0.021 0.000 2.343 179 V HA -0.157 3.965 4.120 0.003 0.000 0.247 179 V C 2.647 178.755 176.094 0.024 0.000 1.051 179 V CA 2.200 64.570 62.300 0.116 0.000 1.036 179 V CB -0.430 31.617 31.823 0.373 0.000 0.654 179 V HN 0.422 nan 8.190 nan 0.000 0.451 180 K N 0.451 120.650 120.400 -0.336 0.000 2.152 180 K HA -0.177 4.144 4.320 0.003 0.000 0.206 180 K C 2.032 178.466 176.600 -0.276 0.000 1.048 180 K CA 1.576 57.508 56.287 -0.593 0.000 0.933 180 K CB -0.260 31.450 32.500 -1.317 0.000 0.721 180 K HN 0.461 nan 8.250 nan 0.000 0.447 181 A N 0.866 123.552 122.820 -0.223 0.000 2.067 181 A HA -0.033 4.289 4.320 0.003 0.000 0.217 181 A C 1.829 179.342 177.584 -0.118 0.000 1.156 181 A CA 0.658 52.606 52.037 -0.147 0.000 0.683 181 A CB -0.177 18.750 19.000 -0.121 0.000 0.808 181 A HN 0.293 nan 8.150 nan 0.000 0.455 182 R N -0.639 119.799 120.500 -0.105 0.000 2.161 182 R HA 0.161 4.502 4.340 0.003 0.000 0.213 182 R C 1.656 177.880 176.300 -0.127 0.000 1.055 182 R CA 0.869 56.914 56.100 -0.090 0.000 0.996 182 R CB -0.244 30.022 30.300 -0.058 0.000 0.901 182 R HN 0.461 nan 8.270 nan 0.000 0.456 183 L N 0.334 121.462 121.223 -0.159 0.000 2.084 183 L HA -0.021 4.321 4.340 0.003 0.000 0.202 183 L C 1.857 178.477 176.870 -0.417 0.000 1.074 183 L CA 1.034 55.714 54.840 -0.268 0.000 0.757 183 L CB -0.333 41.575 42.059 -0.253 0.000 0.918 183 L HN 0.111 nan 8.230 nan 0.000 0.444 184 E N 0.628 120.589 120.200 -0.397 0.000 2.396 184 E HA -0.190 4.162 4.350 0.003 0.000 0.200 184 E C 2.040 178.569 176.600 -0.118 0.000 1.023 184 E CA 0.825 57.084 56.400 -0.236 0.000 0.857 184 E CB -0.051 29.644 29.700 -0.009 0.000 0.775 184 E HN 0.497 nan 8.360 nan 0.000 0.525 185 A N 1.499 124.229 122.820 -0.149 0.000 1.835 185 A HA -0.083 4.239 4.320 0.003 0.000 0.213 185 A C 2.080 179.596 177.584 -0.114 0.000 1.210 185 A CA 0.730 52.712 52.037 -0.093 0.000 0.605 185 A CB -0.028 18.921 19.000 -0.085 0.000 0.860 185 A HN -0.005 nan 8.150 nan 0.000 0.447 186 R N -0.154 120.248 120.500 -0.164 0.000 2.115 186 R HA 0.097 4.439 4.340 0.003 0.000 0.226 186 R C 2.027 178.184 176.300 -0.237 0.000 1.100 186 R CA 0.878 56.881 56.100 -0.161 0.000 0.980 186 R CB -0.955 29.251 30.300 -0.157 0.000 0.875 186 R HN 0.567 nan 8.270 nan 0.000 0.445 187 L N -0.556 120.409 121.223 -0.431 0.000 2.109 187 L HA -0.072 4.269 4.340 0.003 0.000 0.207 187 L C 0.395 176.894 176.870 -0.619 0.000 1.086 187 L CA 1.122 55.520 54.840 -0.737 0.000 0.760 187 L CB -0.218 41.133 42.059 -1.180 0.000 0.910 187 L HN 0.023 nan 8.230 nan 0.000 0.437 188 Y N 0.000 120.252 120.300 -0.080 0.000 2.660 188 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 188 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 188 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758