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 1rih_1_L DATA FIRST_RESID 1 DATA SEQUENCE DLVLTQSPAT LSVTPGDSVS FScRASQSIS NNLHWYQQRT HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSISSVET EDFGMYFcQQ SNRWPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.011 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 L N 1.333 122.560 121.223 0.005 0.000 2.262 2 L HA 0.487 4.826 4.340 -0.002 0.000 0.288 2 L C -1.021 175.848 176.870 -0.002 0.000 1.035 2 L CA -0.461 54.378 54.840 -0.003 0.000 0.820 2 L CB 1.295 43.342 42.059 -0.020 0.000 1.204 2 L HN -0.194 nan 8.230 nan 0.000 0.424 3 V N 6.371 126.289 119.914 0.007 0.000 2.472 3 V HA 0.432 4.551 4.120 -0.002 0.000 0.290 3 V C 0.124 176.226 176.094 0.013 0.000 1.037 3 V CA -0.580 61.727 62.300 0.012 0.000 0.908 3 V CB 1.625 33.460 31.823 0.021 0.000 0.985 3 V HN 0.611 nan 8.190 nan 0.000 0.454 4 L N 3.856 125.085 121.223 0.010 0.000 2.313 4 L HA 0.550 4.889 4.340 -0.002 0.000 0.283 4 L C -0.033 176.861 176.870 0.039 0.000 1.013 4 L CA -0.081 54.765 54.840 0.010 0.000 0.816 4 L CB 1.940 43.979 42.059 -0.033 0.000 1.236 4 L HN 0.615 nan 8.230 nan 0.000 0.419 5 T N 2.909 117.498 114.554 0.058 0.000 2.791 5 T HA 0.350 4.698 4.350 -0.002 0.000 0.288 5 T C -0.448 174.313 174.700 0.102 0.000 0.999 5 T CA -0.510 61.634 62.100 0.074 0.000 0.952 5 T CB 1.235 70.144 68.868 0.068 0.000 0.938 5 T HN 0.467 nan 8.240 nan 0.000 0.444 6 Q N 2.059 121.925 119.800 0.109 0.000 2.256 6 Q HA 0.684 5.022 4.340 -0.002 0.000 0.257 6 Q C -0.640 175.442 176.000 0.137 0.000 0.936 6 Q CA -0.706 55.186 55.803 0.149 0.000 0.903 6 Q CB 1.561 30.387 28.738 0.147 0.000 1.263 6 Q HN 0.787 nan 8.270 nan 0.000 0.440 7 S N 1.931 117.732 115.700 0.169 0.000 2.541 7 S HA 0.667 5.136 4.470 -0.002 0.000 0.271 7 S C -2.777 171.931 174.600 0.180 0.000 1.133 7 S CA -1.329 56.955 58.200 0.141 0.000 0.876 7 S CB 1.962 65.227 63.200 0.108 0.000 1.105 7 S HN 0.394 nan 8.310 nan 0.000 0.470 8 P HA 0.470 nan 4.420 nan 0.000 0.280 8 P C 0.601 177.964 177.300 0.106 0.000 1.272 8 P CA -0.633 62.535 63.100 0.112 0.000 0.819 8 P CB 1.097 32.854 31.700 0.095 0.000 1.122 9 A N 1.083 123.943 122.820 0.066 0.000 1.969 9 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 9 A C 0.873 178.480 177.584 0.039 0.000 1.169 9 A CA 1.493 53.555 52.037 0.040 0.000 0.635 9 A CB -0.948 18.062 19.000 0.016 0.000 0.810 9 A HN 0.623 nan 8.150 nan 0.000 0.445 10 T N -0.677 113.910 114.554 0.055 0.000 2.916 10 T HA 0.550 4.898 4.350 -0.002 0.000 0.298 10 T C -1.487 173.280 174.700 0.112 0.000 1.031 10 T CA -0.321 61.821 62.100 0.071 0.000 0.993 10 T CB 1.700 70.584 68.868 0.028 0.000 1.045 10 T HN 0.091 nan 8.240 nan 0.000 0.454 11 L N 2.700 124.021 121.223 0.164 0.000 2.372 11 L HA 0.648 4.986 4.340 -0.002 0.000 0.273 11 L C -0.280 176.711 176.870 0.202 0.000 0.989 11 L CA -0.232 54.716 54.840 0.180 0.000 0.841 11 L CB 1.801 44.004 42.059 0.240 0.000 1.225 11 L HN 0.647 nan 8.230 nan 0.000 0.414 12 S N 3.596 119.401 115.700 0.175 0.000 2.438 12 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 12 S C -0.767 173.944 174.600 0.186 0.000 1.141 12 S CA -0.304 58.022 58.200 0.209 0.000 1.080 12 S CB 0.789 64.129 63.200 0.233 0.000 0.978 12 S HN 0.535 nan 8.310 nan 0.000 0.479 13 V N 4.030 124.082 119.914 0.232 0.000 3.202 13 V HA 0.696 4.815 4.120 -0.002 0.000 0.306 13 V C -0.749 175.482 176.094 0.227 0.000 1.283 13 V CA -0.517 61.898 62.300 0.193 0.000 1.065 13 V CB 2.687 34.602 31.823 0.154 0.000 1.079 13 V HN 0.896 nan 8.190 nan 0.000 0.448 14 T N 3.700 118.342 114.554 0.148 0.000 2.888 14 T HA 0.549 4.898 4.350 -0.002 0.000 0.284 14 T C -2.852 171.921 174.700 0.121 0.000 1.017 14 T CA -1.320 60.863 62.100 0.138 0.000 1.022 14 T CB 1.622 70.525 68.868 0.059 0.000 1.013 14 T HN 0.502 nan 8.240 nan 0.000 0.465 15 P HA 0.244 nan 4.420 nan 0.000 0.265 15 P C 1.067 178.365 177.300 -0.003 0.000 1.187 15 P CA 1.043 64.173 63.100 0.049 0.000 0.766 15 P CB 0.279 32.026 31.700 0.077 0.000 0.820 16 G N 1.387 110.157 108.800 -0.051 0.000 2.213 16 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.236 16 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.236 16 G C 0.042 174.901 174.900 -0.067 0.000 0.991 16 G CA -0.153 44.914 45.100 -0.056 0.000 0.629 16 G HN 0.516 nan 8.290 nan 0.000 0.517 17 D N 0.474 120.835 120.400 -0.066 0.000 2.411 17 D HA 0.660 5.299 4.640 -0.002 0.000 0.251 17 D C 0.314 176.540 176.300 -0.122 0.000 1.201 17 D CA 0.343 54.298 54.000 -0.074 0.000 0.996 17 D CB 1.057 41.830 40.800 -0.046 0.000 1.101 17 D HN 0.126 nan 8.370 nan 0.000 0.504 18 S N -0.530 115.094 115.700 -0.127 0.000 2.482 18 S HA 0.690 5.159 4.470 -0.002 0.000 0.303 18 S C -0.725 173.757 174.600 -0.197 0.000 1.091 18 S CA -0.777 57.320 58.200 -0.172 0.000 1.057 18 S CB 1.323 64.435 63.200 -0.146 0.000 1.031 18 S HN 0.341 nan 8.310 nan 0.000 0.485 19 V N 0.092 119.829 119.914 -0.294 0.000 3.130 19 V HA 1.026 5.145 4.120 -0.002 0.000 0.310 19 V C -0.698 175.087 176.094 -0.515 0.000 1.158 19 V CA -0.956 61.117 62.300 -0.379 0.000 1.029 19 V CB 1.817 33.358 31.823 -0.470 0.000 1.057 19 V HN 0.912 nan 8.190 nan 0.000 0.436 20 S N 1.537 116.928 115.700 -0.514 0.000 2.614 20 S HA 0.807 5.275 4.470 -0.002 0.000 0.275 20 S C -1.264 173.091 174.600 -0.409 0.000 1.161 20 S CA -0.520 57.388 58.200 -0.486 0.000 0.969 20 S CB 1.098 64.156 63.200 -0.237 0.000 1.059 20 S HN 0.775 nan 8.310 nan 0.000 0.482 21 F N 1.940 121.811 119.950 -0.131 0.000 2.397 21 F HA 0.756 5.282 4.527 -0.002 0.000 0.331 21 F C 1.017 176.880 175.800 0.105 0.000 1.090 21 F CA -0.728 57.259 58.000 -0.021 0.000 1.065 21 F CB 1.809 40.785 39.000 -0.039 0.000 1.184 21 F HN 0.690 nan 8.300 nan 0.000 0.499 22 S N 1.130 117.071 115.700 0.402 0.000 2.537 22 S HA 0.715 5.184 4.470 -0.002 0.000 0.301 22 S C -1.280 173.592 174.600 0.453 0.000 1.092 22 S CA -0.509 57.913 58.200 0.370 0.000 1.048 22 S CB 1.375 64.707 63.200 0.220 0.000 1.053 22 S HN 0.919 nan 8.310 nan 0.000 0.501 23 c N 5.242 124.109 118.600 0.446 0.000 2.599 23 c HA 0.687 5.255 4.570 -0.002 0.000 0.354 23 c C -0.948 173.326 174.090 0.308 0.000 1.092 23 c CA -0.503 56.009 56.329 0.305 0.000 1.280 23 c CB -0.057 42.528 42.510 0.126 0.000 1.829 23 c HN 1.073 nan 8.230 nan 0.000 0.454 24 R N 3.703 124.326 120.500 0.204 0.000 2.562 24 R HA 0.791 5.130 4.340 -0.002 0.000 0.298 24 R C -0.353 176.035 176.300 0.145 0.000 0.961 24 R CA -0.228 55.983 56.100 0.185 0.000 0.881 24 R CB 1.979 32.349 30.300 0.117 0.000 1.159 24 R HN 0.852 nan 8.270 nan 0.000 0.450 25 A N 0.802 123.725 122.820 0.171 0.000 2.312 25 A HA 0.288 4.607 4.320 -0.002 0.000 0.326 25 A C 0.762 178.388 177.584 0.070 0.000 1.172 25 A CA -0.656 51.449 52.037 0.113 0.000 0.821 25 A CB 1.113 20.211 19.000 0.163 0.000 1.166 25 A HN 0.859 nan 8.150 nan 0.000 0.493 26 S N 1.089 116.814 115.700 0.042 0.000 2.607 26 S HA 0.132 4.601 4.470 -0.002 0.000 0.224 26 S C 0.443 175.056 174.600 0.022 0.000 0.969 26 S CA 0.442 58.660 58.200 0.029 0.000 0.927 26 S CB -0.271 62.942 63.200 0.022 0.000 0.772 26 S HN 0.726 nan 8.310 nan 0.000 0.533 27 Q N 0.212 120.027 119.800 0.026 0.000 2.472 27 Q HA 0.369 4.708 4.340 -0.002 0.000 0.281 27 Q C -1.452 174.564 176.000 0.028 0.000 0.997 27 Q CA -0.507 55.307 55.803 0.017 0.000 0.828 27 Q CB 1.961 30.703 28.738 0.007 0.000 1.443 27 Q HN 0.187 nan 8.270 nan 0.000 0.390 28 S N 1.521 117.231 115.700 0.017 0.000 2.498 28 S HA 0.200 4.669 4.470 -0.002 0.000 0.281 28 S C 0.519 175.133 174.600 0.025 0.000 1.265 28 S CA -0.158 58.056 58.200 0.023 0.000 1.071 28 S CB -0.201 62.998 63.200 -0.001 0.000 0.894 28 S HN 0.522 nan 8.310 nan 0.000 0.491 29 I N 3.062 123.672 120.570 0.066 0.000 3.762 29 I HA 0.381 4.550 4.170 -0.002 0.000 0.333 29 I C 0.668 176.798 176.117 0.021 0.000 1.566 29 I CA -0.470 60.838 61.300 0.014 0.000 1.129 29 I CB -0.372 37.610 38.000 -0.031 0.000 1.218 29 I HN 0.701 nan 8.210 nan 0.000 0.456 30 S N 3.781 119.506 115.700 0.042 0.000 4.114 30 S HA -0.324 4.145 4.470 -0.002 0.000 0.618 30 S C 0.999 175.659 174.600 0.100 0.000 1.937 30 S CA 2.145 60.351 58.200 0.010 0.000 4.228 30 S CB -1.257 61.897 63.200 -0.077 0.000 0.216 30 S HN 0.940 nan 8.310 nan 0.000 0.528 31 N N 1.722 120.395 118.700 -0.046 0.000 2.204 31 N HA 0.177 4.916 4.740 -0.002 0.000 0.219 31 N C -0.442 174.926 175.510 -0.238 0.000 1.151 31 N CA 0.140 53.181 53.050 -0.016 0.000 0.867 31 N CB -1.206 37.205 38.487 -0.126 0.000 1.043 31 N HN 0.632 nan 8.380 nan 0.000 0.516 32 N N 1.006 119.532 118.700 -0.291 0.000 3.027 32 N HA 0.118 4.856 4.740 -0.002 0.000 0.309 32 N C -1.190 174.020 175.510 -0.500 0.000 1.222 32 N CA -0.045 52.814 53.050 -0.318 0.000 1.187 32 N CB 0.099 38.441 38.487 -0.242 0.000 1.458 32 N HN 0.219 nan 8.380 nan 0.000 0.535 33 L N 1.309 122.182 121.223 -0.584 0.000 2.464 33 L HA 0.380 4.719 4.340 -0.002 0.000 0.266 33 L C -1.253 175.251 176.870 -0.610 0.000 0.965 33 L CA -0.729 53.633 54.840 -0.796 0.000 0.833 33 L CB 1.381 42.726 42.059 -1.190 0.000 1.296 33 L HN 0.287 nan 8.230 nan 0.000 0.405 34 H N 2.041 120.912 119.070 -0.332 0.000 2.731 34 H HA 0.451 5.005 4.556 -0.003 0.000 0.368 34 H C -1.637 173.463 175.328 -0.381 0.000 1.168 34 H CA -0.639 55.254 56.048 -0.258 0.000 1.181 34 H CB 1.435 31.040 29.762 -0.262 0.000 1.743 34 H HN 0.563 nan 8.280 nan 0.000 0.547 35 W N 1.000 122.240 121.300 -0.101 0.000 2.632 35 W HA 0.452 5.110 4.660 -0.002 0.000 0.328 35 W C -0.929 175.451 176.519 -0.231 0.000 1.044 35 W CA -0.446 56.884 57.345 -0.026 0.000 1.225 35 W CB 1.130 30.627 29.460 0.063 0.000 1.396 35 W HN 0.389 nan 8.180 nan 0.000 0.499 36 Y N 0.961 121.497 120.300 0.392 0.000 2.570 36 Y HA 0.419 4.968 4.550 -0.002 0.000 0.345 36 Y C -0.141 175.822 175.900 0.105 0.000 1.014 36 Y CA -1.378 56.864 58.100 0.237 0.000 1.063 36 Y CB 2.233 40.856 38.460 0.272 0.000 1.272 36 Y HN 0.312 nan 8.280 nan 0.000 0.477 37 Q N 2.308 122.152 119.800 0.072 0.000 2.353 37 Q HA 0.430 4.769 4.340 -0.002 0.000 0.268 37 Q C -1.717 174.201 176.000 -0.137 0.000 1.045 37 Q CA -0.897 54.698 55.803 -0.347 0.000 0.811 37 Q CB 2.178 30.637 28.738 -0.465 0.000 1.305 37 Q HN 0.810 nan 8.270 nan 0.000 0.447 38 Q N 4.002 123.686 119.800 -0.194 0.000 2.303 38 Q HA 0.392 4.730 4.340 -0.002 0.000 0.267 38 Q C -1.286 174.675 176.000 -0.065 0.000 1.011 38 Q CA -0.473 55.310 55.803 -0.032 0.000 0.740 38 Q CB 1.469 30.292 28.738 0.142 0.000 1.250 38 Q HN 0.643 nan 8.270 nan 0.000 0.458 39 R N 1.074 121.558 120.500 -0.026 0.000 2.528 39 R HA 0.392 4.731 4.340 -0.002 0.000 0.271 39 R C -0.262 176.039 176.300 0.000 0.000 1.056 39 R CA -0.451 55.654 56.100 0.009 0.000 1.117 39 R CB 1.039 31.366 30.300 0.045 0.000 1.085 39 R HN 0.544 nan 8.270 nan 0.000 0.530 40 T N 2.640 117.177 114.554 -0.029 0.000 2.928 40 T HA -0.007 4.342 4.350 -0.002 0.000 0.305 40 T C 0.186 174.813 174.700 -0.122 0.000 1.035 40 T CA 0.236 62.236 62.100 -0.166 0.000 1.145 40 T CB 0.073 68.766 68.868 -0.291 0.000 0.963 40 T HN 0.699 nan 8.240 nan 0.000 0.545 41 H N -0.783 118.307 119.070 0.032 0.000 3.237 41 H HA -0.122 4.432 4.556 -0.003 0.000 0.231 41 H C 0.204 175.544 175.328 0.019 0.000 1.148 41 H CA 1.164 57.227 56.048 0.024 0.000 1.155 41 H CB -1.427 28.350 29.762 0.025 0.000 1.210 41 H HN 0.747 nan 8.280 nan 0.000 0.317 42 E N 0.183 120.441 120.200 0.096 0.000 2.359 42 E HA 0.544 4.893 4.350 -0.002 0.000 0.266 42 E C -0.031 176.589 176.600 0.035 0.000 0.920 42 E CA -0.456 55.983 56.400 0.065 0.000 0.788 42 E CB 1.868 31.603 29.700 0.057 0.000 1.279 42 E HN 0.213 nan 8.360 nan 0.000 0.438 43 S N 0.723 116.437 115.700 0.022 0.000 2.652 43 S HA 0.473 4.941 4.470 -0.002 0.000 0.270 43 S C -2.413 172.192 174.600 0.009 0.000 1.243 43 S CA -1.401 56.798 58.200 -0.002 0.000 0.999 43 S CB 0.463 63.657 63.200 -0.011 0.000 0.973 43 S HN 0.205 nan 8.310 nan 0.000 0.544 44 P HA 0.169 nan 4.420 nan 0.000 0.269 44 P C -0.524 176.841 177.300 0.108 0.000 1.211 44 P CA -0.145 62.980 63.100 0.043 0.000 0.781 44 P CB 0.330 31.979 31.700 -0.085 0.000 0.877 45 R N 2.248 122.859 120.500 0.185 0.000 2.538 45 R HA 0.414 4.753 4.340 -0.002 0.000 0.292 45 R C -1.331 175.079 176.300 0.183 0.000 1.008 45 R CA -1.005 55.184 56.100 0.149 0.000 0.896 45 R CB 0.722 31.052 30.300 0.049 0.000 1.187 45 R HN 0.311 nan 8.270 nan 0.000 0.440 46 L N 5.333 126.631 121.223 0.126 0.000 2.455 46 L HA 0.130 4.468 4.340 -0.002 0.000 0.272 46 L C -0.205 176.572 176.870 -0.156 0.000 1.174 46 L CA 0.648 55.388 54.840 -0.167 0.000 0.869 46 L CB 0.687 42.647 42.059 -0.166 0.000 1.130 46 L HN 0.897 nan 8.230 nan 0.000 0.474 47 L N 5.090 126.195 121.223 -0.197 0.000 2.526 47 L HA 0.375 4.713 4.340 -0.002 0.000 0.210 47 L C 0.130 176.960 176.870 -0.065 0.000 1.048 47 L CA 0.105 54.861 54.840 -0.140 0.000 0.852 47 L CB 0.280 42.234 42.059 -0.176 0.000 1.128 47 L HN 0.481 nan 8.230 nan 0.000 0.482 48 I N 0.323 120.888 120.570 -0.008 0.000 2.722 48 I HA 0.231 4.400 4.170 -0.002 0.000 0.295 48 I C -1.170 175.006 176.117 0.100 0.000 1.161 48 I CA -0.642 60.710 61.300 0.087 0.000 1.032 48 I CB 2.595 40.724 38.000 0.214 0.000 1.244 48 I HN 0.024 nan 8.210 nan 0.000 0.421 49 K N 3.949 124.416 120.400 0.112 0.000 2.395 49 K HA 0.538 4.856 4.320 -0.002 0.000 0.247 49 K C -0.889 175.927 176.600 0.359 0.000 0.973 49 K CA -0.873 55.551 56.287 0.229 0.000 0.828 49 K CB 1.533 33.950 32.500 -0.139 0.000 1.272 49 K HN 0.412 nan 8.250 nan 0.000 0.439 50 Y N 0.459 120.926 120.300 0.278 0.000 3.305 50 Y HA -0.342 4.206 4.550 -0.002 0.000 0.212 50 Y C 1.078 177.046 175.900 0.113 0.000 1.248 50 Y CA 0.736 58.898 58.100 0.103 0.000 1.359 50 Y CB -2.419 36.100 38.460 0.098 0.000 1.407 50 Y HN 1.083 nan 8.280 nan 0.000 0.572 51 A N -1.661 121.321 122.820 0.269 0.000 3.925 51 A HA -0.375 3.943 4.320 -0.002 0.000 0.247 51 A C 1.810 179.591 177.584 0.329 0.000 0.630 51 A CA 2.935 55.169 52.037 0.329 0.000 1.174 51 A CB -1.855 17.376 19.000 0.386 0.000 1.222 51 A HN 1.398 nan 8.150 nan 0.000 0.676 52 S N -1.278 114.575 115.700 0.255 0.000 2.744 52 S HA 0.231 4.700 4.470 -0.002 0.000 0.265 52 S C 0.229 174.919 174.600 0.150 0.000 1.065 52 S CA 0.720 59.033 58.200 0.189 0.000 1.191 52 S CB 0.091 63.382 63.200 0.151 0.000 1.150 52 S HN 0.669 nan 8.310 nan 0.000 0.646 53 Q N 2.452 122.349 119.800 0.162 0.000 2.337 53 Q HA 0.414 4.753 4.340 -0.002 0.000 0.255 53 Q C -0.539 175.511 176.000 0.083 0.000 0.997 53 Q CA -0.131 55.739 55.803 0.111 0.000 0.925 53 Q CB 1.266 30.066 28.738 0.104 0.000 1.212 53 Q HN 0.219 nan 8.270 nan 0.000 0.436 54 S N 2.714 118.456 115.700 0.069 0.000 2.585 54 S HA 0.263 4.732 4.470 -0.002 0.000 0.273 54 S C 0.503 175.119 174.600 0.026 0.000 1.339 54 S CA -0.571 57.662 58.200 0.055 0.000 1.028 54 S CB 0.583 63.824 63.200 0.068 0.000 0.906 54 S HN 0.411 nan 8.310 nan 0.000 0.528 55 I N 2.173 122.748 120.570 0.007 0.000 2.834 55 I HA 0.116 4.284 4.170 -0.002 0.000 0.305 55 I C 2.031 178.151 176.117 0.005 0.000 1.008 55 I CA -0.066 61.227 61.300 -0.012 0.000 1.273 55 I CB 0.706 38.682 38.000 -0.039 0.000 1.432 55 I HN 0.905 nan 8.210 nan 0.000 0.557 56 S N 3.830 119.530 115.700 0.000 0.000 2.452 56 S HA -0.240 4.229 4.470 -0.002 0.000 0.253 56 S C 1.462 176.074 174.600 0.021 0.000 1.061 56 S CA 1.445 59.650 58.200 0.009 0.000 1.273 56 S CB -1.335 61.868 63.200 0.004 0.000 1.191 56 S HN 0.866 nan 8.310 nan 0.000 0.430 57 G N 1.327 110.141 108.800 0.023 0.000 3.440 57 G HA2 0.433 4.391 3.960 -0.002 0.000 0.263 57 G HA3 0.433 4.391 3.960 -0.002 0.000 0.263 57 G C 0.053 174.988 174.900 0.057 0.000 1.236 57 G CA -0.475 44.646 45.100 0.036 0.000 0.927 57 G HN 0.422 nan 8.290 nan 0.000 0.530 58 I N 2.752 123.360 120.570 0.063 0.000 2.379 58 I HA 0.207 4.376 4.170 -0.002 0.000 0.290 58 I C -1.697 174.526 176.117 0.176 0.000 1.063 58 I CA -3.454 57.913 61.300 0.112 0.000 1.351 58 I CB 0.517 38.559 38.000 0.070 0.000 1.410 58 I HN 0.034 nan 8.210 nan 0.000 0.505 59 P HA -0.079 nan 4.420 nan 0.000 0.263 59 P C 0.939 178.323 177.300 0.140 0.000 1.168 59 P CA 0.263 63.459 63.100 0.160 0.000 0.759 59 P CB 0.614 32.399 31.700 0.141 0.000 0.782 60 S N 3.030 118.760 115.700 0.050 0.000 2.465 60 S HA -0.189 4.280 4.470 -0.002 0.000 0.241 60 S C 1.659 176.240 174.600 -0.032 0.000 1.000 60 S CA 1.161 59.375 58.200 0.022 0.000 0.964 60 S CB -0.446 62.754 63.200 0.000 0.000 0.763 60 S HN 0.577 nan 8.310 nan 0.000 0.512 61 R N -0.877 119.543 120.500 -0.134 0.000 2.237 61 R HA 0.063 4.401 4.340 -0.002 0.000 0.219 61 R C -0.289 175.824 176.300 -0.311 0.000 1.080 61 R CA 0.411 56.352 56.100 -0.264 0.000 0.995 61 R CB -0.564 29.500 30.300 -0.393 0.000 0.875 61 R HN 0.353 nan 8.270 nan 0.000 0.462 62 F N 1.894 121.815 119.950 -0.049 0.000 2.445 62 F HA 0.255 4.781 4.527 -0.002 0.000 0.359 62 F C 0.385 176.149 175.800 -0.061 0.000 1.101 62 F CA -0.350 57.615 58.000 -0.058 0.000 1.177 62 F CB 1.535 40.531 39.000 -0.006 0.000 1.110 62 F HN -0.063 nan 8.300 nan 0.000 0.522 63 S N 2.854 118.600 115.700 0.077 0.000 2.614 63 S HA 0.807 5.275 4.470 -0.002 0.000 0.288 63 S C -0.483 174.106 174.600 -0.017 0.000 1.137 63 S CA -0.513 57.702 58.200 0.024 0.000 0.992 63 S CB 1.111 64.301 63.200 -0.018 0.000 1.026 63 S HN 0.871 nan 8.310 nan 0.000 0.486 64 G N 2.015 110.831 108.800 0.026 0.000 2.416 64 G HA2 0.669 4.628 3.960 -0.002 0.000 0.329 64 G HA3 0.669 4.628 3.960 -0.002 0.000 0.329 64 G C -0.545 174.425 174.900 0.116 0.000 1.173 64 G CA -0.435 44.694 45.100 0.048 0.000 0.929 64 G HN 1.279 nan 8.290 nan 0.000 0.475 65 S N 0.078 115.867 115.700 0.149 0.000 2.618 65 S HA 0.970 5.439 4.470 -0.002 0.000 0.277 65 S C -0.138 174.576 174.600 0.190 0.000 1.138 65 S CA 0.036 58.317 58.200 0.136 0.000 0.844 65 S CB 1.945 65.180 63.200 0.058 0.000 1.127 65 S HN 2.513 nan 8.310 nan 0.000 0.474 66 G N -0.123 108.732 108.800 0.093 0.000 2.340 66 G HA2 0.452 4.411 3.960 -0.002 0.000 0.527 66 G HA3 0.452 4.411 3.960 -0.002 0.000 0.527 66 G C -0.758 174.052 174.900 -0.150 0.000 1.381 66 G CA -0.065 44.987 45.100 -0.080 0.000 1.001 66 G HN 1.773 nan 8.290 nan 0.000 0.626 67 S N -1.476 113.911 115.700 -0.522 0.000 2.622 67 S HA 0.742 5.210 4.470 -0.002 0.000 0.275 67 S C 0.964 175.300 174.600 -0.440 0.000 1.112 67 S CA 1.385 59.402 58.200 -0.306 0.000 0.837 67 S CB 0.861 63.993 63.200 -0.113 0.000 1.082 67 S HN 2.997 nan 8.310 nan 0.000 0.456 68 G N 2.261 110.960 108.800 -0.168 0.000 4.026 68 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.309 68 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.309 68 G C 0.891 175.754 174.900 -0.062 0.000 1.411 68 G CA 1.551 46.590 45.100 -0.103 0.000 1.037 68 G HN 2.062 nan 8.290 nan 0.000 0.687 69 T N -2.250 112.190 114.554 -0.191 0.000 3.058 69 T HA 0.513 4.861 4.350 -0.002 0.000 0.278 69 T C -0.095 174.518 174.700 -0.144 0.000 0.974 69 T CA 1.054 63.128 62.100 -0.044 0.000 0.893 69 T CB 0.882 69.744 68.868 -0.010 0.000 1.138 69 T HN 0.456 nan 8.240 nan 0.000 0.529 70 D N 0.536 120.616 120.400 -0.534 0.000 2.593 70 D HA 0.641 5.280 4.640 -0.002 0.000 0.251 70 D C -1.437 174.436 176.300 -0.711 0.000 1.140 70 D CA -0.331 53.443 54.000 -0.377 0.000 0.855 70 D CB 1.361 42.047 40.800 -0.191 0.000 1.267 70 D HN 0.198 nan 8.370 nan 0.000 0.532 71 F N 0.485 120.519 119.950 0.140 0.000 2.588 71 F HA 0.683 5.208 4.527 -0.002 0.000 0.314 71 F C 0.187 176.185 175.800 0.330 0.000 1.069 71 F CA -0.719 57.422 58.000 0.235 0.000 0.931 71 F CB 2.433 41.598 39.000 0.275 0.000 1.260 71 F HN -0.006 nan 8.300 nan 0.000 0.465 72 T N 2.753 117.582 114.554 0.458 0.000 2.952 72 T HA 0.584 4.933 4.350 -0.002 0.000 0.305 72 T C -1.856 172.861 174.700 0.029 0.000 1.064 72 T CA -0.490 61.760 62.100 0.249 0.000 1.008 72 T CB 1.957 70.880 68.868 0.092 0.000 1.078 72 T HN 0.507 nan 8.240 nan 0.000 0.459 73 L N 2.363 123.406 121.223 -0.301 0.000 2.341 73 L HA 0.848 5.186 4.340 -0.002 0.000 0.278 73 L C -0.741 175.890 176.870 -0.398 0.000 1.005 73 L CA 0.069 54.558 54.840 -0.586 0.000 0.818 73 L CB 1.814 43.075 42.059 -1.329 0.000 1.259 73 L HN 0.612 nan 8.230 nan 0.000 0.418 74 S N 5.440 120.967 115.700 -0.289 0.000 2.536 74 S HA 0.763 5.231 4.470 -0.002 0.000 0.298 74 S C -0.749 173.690 174.600 -0.268 0.000 1.083 74 S CA -0.506 57.507 58.200 -0.313 0.000 0.995 74 S CB 1.526 64.597 63.200 -0.214 0.000 1.058 74 S HN 0.534 nan 8.310 nan 0.000 0.488 75 I N 1.781 122.131 120.570 -0.367 0.000 2.468 75 I HA 0.337 4.505 4.170 -0.002 0.000 0.285 75 I C -0.484 175.427 176.117 -0.344 0.000 1.039 75 I CA -0.485 60.566 61.300 -0.416 0.000 1.074 75 I CB 1.900 39.615 38.000 -0.475 0.000 1.228 75 I HN 0.383 nan 8.210 nan 0.000 0.436 76 S N 3.312 118.835 115.700 -0.295 0.000 2.499 76 S HA 0.320 4.789 4.470 -0.002 0.000 0.279 76 S C 0.271 174.736 174.600 -0.224 0.000 1.219 76 S CA -0.290 57.779 58.200 -0.218 0.000 1.062 76 S CB 1.214 64.315 63.200 -0.165 0.000 0.978 76 S HN 0.718 nan 8.310 nan 0.000 0.489 77 S N 1.206 116.796 115.700 -0.184 0.000 3.530 77 S HA -0.114 4.355 4.470 -0.002 0.000 0.472 77 S C 0.083 174.558 174.600 -0.207 0.000 0.818 77 S CA -0.219 57.883 58.200 -0.163 0.000 1.367 77 S CB -1.175 61.946 63.200 -0.132 0.000 0.912 77 S HN 0.603 nan 8.310 nan 0.000 0.672 78 V N 3.348 123.129 119.914 -0.222 0.000 2.599 78 V HA 0.101 4.220 4.120 -0.002 0.000 0.300 78 V C 0.947 176.902 176.094 -0.232 0.000 1.034 78 V CA 0.367 62.501 62.300 -0.277 0.000 1.115 78 V CB 0.730 32.374 31.823 -0.298 0.000 0.934 78 V HN 0.547 nan 8.190 nan 0.000 0.485 79 E N 2.335 122.392 120.200 -0.238 0.000 2.239 79 E HA 0.303 4.652 4.350 -0.002 0.000 0.261 79 E C 1.210 177.699 176.600 -0.185 0.000 1.016 79 E CA 0.074 56.385 56.400 -0.148 0.000 0.882 79 E CB 1.221 30.866 29.700 -0.091 0.000 1.190 79 E HN 0.793 nan 8.360 nan 0.000 0.415 80 T N -1.896 112.642 114.554 -0.027 0.000 2.962 80 T HA -0.129 4.219 4.350 -0.002 0.000 0.270 80 T C 1.020 175.804 174.700 0.140 0.000 1.088 80 T CA 0.929 63.101 62.100 0.119 0.000 1.127 80 T CB 0.026 69.025 68.868 0.218 0.000 0.883 80 T HN 0.456 nan 8.240 nan 0.000 0.493 81 E N 1.349 121.591 120.200 0.070 0.000 2.489 81 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 81 E C 0.277 176.952 176.600 0.125 0.000 1.057 81 E CA 0.258 56.728 56.400 0.116 0.000 0.866 81 E CB -0.236 29.525 29.700 0.102 0.000 0.916 81 E HN 0.428 nan 8.360 nan 0.000 0.500 82 D N 0.361 120.775 120.400 0.024 0.000 2.340 82 D HA 0.076 4.715 4.640 -0.002 0.000 0.220 82 D C -0.387 176.003 176.300 0.149 0.000 1.039 82 D CA 0.042 54.123 54.000 0.135 0.000 0.866 82 D CB -0.238 40.568 40.800 0.009 0.000 0.913 82 D HN 0.082 nan 8.370 nan 0.000 0.523 83 F N 0.913 121.003 119.950 0.234 0.000 2.456 83 F HA 0.488 5.013 4.527 -0.003 0.000 0.358 83 F C 1.518 177.429 175.800 0.186 0.000 1.095 83 F CA 0.248 58.377 58.000 0.215 0.000 1.216 83 F CB 1.132 40.214 39.000 0.136 0.000 1.125 83 F HN -0.032 nan 8.300 nan 0.000 0.549 84 G N 2.410 111.458 108.800 0.413 0.000 2.404 84 G HA2 0.318 4.277 3.960 -0.002 0.000 0.253 84 G HA3 0.318 4.277 3.960 -0.002 0.000 0.253 84 G C -1.868 173.093 174.900 0.102 0.000 1.253 84 G CA -1.022 44.182 45.100 0.173 0.000 0.917 84 G HN 0.483 nan 8.290 nan 0.000 0.480 85 M N -0.042 119.471 119.600 -0.146 0.000 2.508 85 M HA 0.842 5.321 4.480 -0.002 0.000 0.327 85 M C -1.911 174.008 176.300 -0.635 0.000 1.160 85 M CA -0.665 54.450 55.300 -0.310 0.000 0.980 85 M CB 1.709 34.084 32.600 -0.375 0.000 1.693 85 M HN 0.467 nan 8.290 nan 0.000 0.452 86 Y N 3.754 123.698 120.300 -0.593 0.000 2.361 86 Y HA 0.630 5.179 4.550 -0.002 0.000 0.337 86 Y C -1.427 174.250 175.900 -0.371 0.000 0.965 86 Y CA -0.578 57.285 58.100 -0.395 0.000 1.091 86 Y CB 1.270 39.392 38.460 -0.563 0.000 1.182 86 Y HN 0.533 nan 8.280 nan 0.000 0.450 87 F N 2.049 122.169 119.950 0.283 0.000 2.546 87 F HA 0.684 5.210 4.527 -0.002 0.000 0.320 87 F C -0.004 175.887 175.800 0.150 0.000 1.076 87 F CA -1.249 56.889 58.000 0.230 0.000 0.928 87 F CB 1.327 40.468 39.000 0.234 0.000 1.189 87 F HN 0.523 nan 8.300 nan 0.000 0.465 88 c N 1.069 119.678 118.600 0.015 0.000 2.454 88 c HA 0.820 5.389 4.570 -0.002 0.000 0.336 88 c C -0.729 173.203 174.090 -0.263 0.000 1.189 88 c CA -0.667 55.333 56.329 -0.549 0.000 1.877 88 c CB 1.419 43.237 42.510 -1.154 0.000 2.348 88 c HN 0.892 nan 8.230 nan 0.000 0.508 89 Q N 1.580 121.142 119.800 -0.396 0.000 2.347 89 Q HA 0.492 4.831 4.340 -0.002 0.000 0.271 89 Q C -1.241 174.441 176.000 -0.530 0.000 1.064 89 Q CA -0.079 55.400 55.803 -0.540 0.000 0.800 89 Q CB 2.220 30.590 28.738 -0.613 0.000 1.304 89 Q HN 0.954 nan 8.270 nan 0.000 0.438 90 Q N 0.794 120.306 119.800 -0.480 0.000 2.230 90 Q HA 0.478 4.816 4.340 -0.002 0.000 0.248 90 Q C -0.426 175.339 176.000 -0.392 0.000 0.915 90 Q CA -0.294 55.248 55.803 -0.435 0.000 0.900 90 Q CB 1.673 30.219 28.738 -0.319 0.000 1.229 90 Q HN 0.525 nan 8.270 nan 0.000 0.439 91 S N 0.371 115.845 115.700 -0.376 0.000 2.952 91 S HA 0.155 4.623 4.470 -0.002 0.000 0.251 91 S C 0.365 174.783 174.600 -0.303 0.000 1.021 91 S CA -0.402 57.612 58.200 -0.309 0.000 1.067 91 S CB -0.315 62.779 63.200 -0.177 0.000 1.002 91 S HN 0.745 nan 8.310 nan 0.000 0.574 92 N N 2.740 121.270 118.700 -0.284 0.000 2.290 92 N HA -0.004 4.734 4.740 -0.002 0.000 0.179 92 N C 0.614 175.966 175.510 -0.262 0.000 1.016 92 N CA 0.656 53.568 53.050 -0.231 0.000 0.871 92 N CB 0.263 38.648 38.487 -0.171 0.000 0.987 92 N HN 0.752 nan 8.380 nan 0.000 0.431 93 R N -1.568 118.755 120.500 -0.296 0.000 2.766 93 R HA 0.287 4.626 4.340 -0.002 0.000 0.270 93 R C -1.637 174.508 176.300 -0.259 0.000 1.035 93 R CA -0.933 55.000 56.100 -0.279 0.000 0.911 93 R CB 0.205 30.452 30.300 -0.090 0.000 1.243 93 R HN -0.099 nan 8.270 nan 0.000 0.460 94 W N 1.724 123.012 121.300 -0.019 0.000 2.438 94 W HA 0.481 5.140 4.660 -0.002 0.000 0.324 94 W C -1.633 174.877 176.519 -0.016 0.000 1.119 94 W CA -1.447 55.888 57.345 -0.017 0.000 1.221 94 W CB 0.613 30.067 29.460 -0.009 0.000 1.253 94 W HN 0.429 nan 8.180 nan 0.000 0.555 95 P HA 0.296 nan 4.420 nan 0.000 0.276 95 P C -0.821 176.576 177.300 0.162 0.000 1.244 95 P CA -0.468 62.807 63.100 0.293 0.000 0.801 95 P CB 1.170 32.972 31.700 0.170 0.000 1.006 96 L N 1.280 122.600 121.223 0.162 0.000 2.453 96 L HA 0.248 4.586 4.340 -0.002 0.000 0.272 96 L C 1.087 177.930 176.870 -0.045 0.000 1.182 96 L CA 0.286 55.102 54.840 -0.040 0.000 0.858 96 L CB 0.057 42.088 42.059 -0.047 0.000 1.120 96 L HN 0.595 nan 8.230 nan 0.000 0.474 97 T N -1.043 113.412 114.554 -0.166 0.000 2.906 97 T HA 0.699 5.048 4.350 -0.002 0.000 0.295 97 T C -0.684 173.861 174.700 -0.258 0.000 1.061 97 T CA -0.752 61.299 62.100 -0.082 0.000 1.000 97 T CB 1.649 70.503 68.868 -0.024 0.000 1.103 97 T HN 0.132 nan 8.240 nan 0.000 0.486 98 F N 0.073 119.968 119.950 -0.092 0.000 2.556 98 F HA 0.750 5.275 4.527 -0.002 0.000 0.327 98 F C 1.159 176.936 175.800 -0.039 0.000 1.059 98 F CA -0.642 57.302 58.000 -0.094 0.000 0.953 98 F CB 1.593 40.486 39.000 -0.178 0.000 1.227 98 F HN 1.019 nan 8.300 nan 0.000 0.478 99 G N -0.121 108.801 108.800 0.203 0.000 2.580 99 G HA2 0.437 4.396 3.960 -0.002 0.000 0.278 99 G HA3 0.437 4.396 3.960 -0.002 0.000 0.278 99 G C 0.544 175.604 174.900 0.266 0.000 1.212 99 G CA -0.153 45.045 45.100 0.164 0.000 0.939 99 G HN 0.871 nan 8.290 nan 0.000 0.513 100 A N -1.146 121.793 122.820 0.200 0.000 2.119 100 A HA 0.524 4.842 4.320 -0.002 0.000 0.216 100 A C 1.463 179.207 177.584 0.267 0.000 1.152 100 A CA 1.564 53.726 52.037 0.207 0.000 0.708 100 A CB -0.825 18.243 19.000 0.113 0.000 0.805 100 A HN 2.530 nan 8.150 nan 0.000 0.460 101 G N -2.935 105.978 108.800 0.187 0.000 2.570 101 G HA2 0.233 4.192 3.960 -0.002 0.000 0.686 101 G HA3 0.233 4.192 3.960 -0.002 0.000 0.686 101 G C -0.597 174.230 174.900 -0.123 0.000 1.257 101 G CA -0.376 44.626 45.100 -0.163 0.000 0.846 101 G HN 0.673 nan 8.290 nan 0.000 0.627 102 T N 1.078 115.498 114.554 -0.223 0.000 2.928 102 T HA 0.540 4.889 4.350 -0.002 0.000 0.296 102 T C -0.105 174.521 174.700 -0.123 0.000 1.000 102 T CA -0.616 61.412 62.100 -0.119 0.000 0.989 102 T CB 1.697 70.476 68.868 -0.148 0.000 1.005 102 T HN 0.719 nan 8.240 nan 0.000 0.442 103 K N 3.181 123.572 120.400 -0.015 0.000 2.183 103 K HA 0.588 4.907 4.320 -0.002 0.000 0.274 103 K C -1.125 175.582 176.600 0.177 0.000 1.009 103 K CA -0.798 55.523 56.287 0.058 0.000 0.888 103 K CB 0.797 33.321 32.500 0.040 0.000 1.078 103 K HN 0.334 nan 8.250 nan 0.000 0.459 104 L N 4.785 126.184 121.223 0.294 0.000 2.298 104 L HA 0.311 4.649 4.340 -0.002 0.000 0.284 104 L C -0.980 176.186 176.870 0.493 0.000 1.013 104 L CA 0.082 55.175 54.840 0.420 0.000 0.824 104 L CB 1.166 43.515 42.059 0.483 0.000 1.221 104 L HN 0.765 nan 8.230 nan 0.000 0.418 105 E N 3.699 124.109 120.200 0.350 0.000 2.339 105 E HA 0.548 4.896 4.350 -0.002 0.000 0.262 105 E C -1.234 175.314 176.600 -0.087 0.000 0.934 105 E CA -1.155 55.303 56.400 0.096 0.000 0.802 105 E CB 1.593 31.388 29.700 0.159 0.000 1.275 105 E HN 0.344 nan 8.360 nan 0.000 0.427 106 L N 1.548 122.474 121.223 -0.494 0.000 2.313 106 L HA 0.288 4.627 4.340 -0.002 0.000 0.282 106 L C -0.088 176.722 176.870 -0.101 0.000 1.092 106 L CA 0.075 54.656 54.840 -0.431 0.000 0.831 106 L CB 0.425 42.120 42.059 -0.606 0.000 1.159 106 L HN 0.608 nan 8.230 nan 0.000 0.442 107 K N 5.195 125.586 120.400 -0.015 0.000 2.202 107 K HA 0.552 4.871 4.320 -0.002 0.000 0.264 107 K C -0.425 176.014 176.600 -0.268 0.000 1.010 107 K CA -0.413 55.844 56.287 -0.050 0.000 0.940 107 K CB 0.706 33.233 32.500 0.045 0.000 0.983 107 K HN 0.892 nan 8.250 nan 0.000 0.475 108 R N 0.451 120.628 120.500 -0.537 0.000 2.741 108 R HA 0.519 4.858 4.340 -0.002 0.000 0.274 108 R C -1.584 174.460 176.300 -0.425 0.000 1.029 108 R CA -1.001 54.809 56.100 -0.483 0.000 0.880 108 R CB 0.466 30.427 30.300 -0.566 0.000 1.264 108 R HN 0.496 nan 8.270 nan 0.000 0.465 109 A N 0.975 123.663 122.820 -0.220 0.000 2.445 109 A HA 0.260 4.579 4.320 -0.002 0.000 0.242 109 A C -0.567 177.033 177.584 0.026 0.000 1.075 109 A CA -0.193 51.804 52.037 -0.066 0.000 0.777 109 A CB -0.121 18.864 19.000 -0.025 0.000 1.013 109 A HN 0.641 nan 8.150 nan 0.000 0.493 110 D N 0.309 120.808 120.400 0.164 0.000 2.449 110 D HA 0.420 5.059 4.640 -0.002 0.000 0.236 110 D C 0.115 176.565 176.300 0.250 0.000 1.149 110 D CA 1.532 55.716 54.000 0.307 0.000 0.878 110 D CB 0.773 41.712 40.800 0.232 0.000 1.198 110 D HN 0.768 nan 8.370 nan 0.000 0.446 111 A N 0.775 123.800 122.820 0.341 0.000 2.437 111 A HA 0.656 4.974 4.320 -0.002 0.000 0.293 111 A C -0.452 177.299 177.584 0.279 0.000 1.038 111 A CA -0.678 51.508 52.037 0.249 0.000 0.708 111 A CB 1.383 20.505 19.000 0.202 0.000 1.251 111 A HN 0.551 nan 8.150 nan 0.000 0.409 112 A N 3.929 126.862 122.820 0.189 0.000 2.407 112 A HA 0.702 5.020 4.320 -0.002 0.000 0.248 112 A C -2.200 175.434 177.584 0.083 0.000 1.082 112 A CA -1.162 50.952 52.037 0.128 0.000 0.785 112 A CB -0.308 18.752 19.000 0.100 0.000 1.020 112 A HN 0.598 nan 8.150 nan 0.000 0.489 113 P HA 0.211 nan 4.420 nan 0.000 0.279 113 P C -0.564 176.763 177.300 0.045 0.000 1.239 113 P CA -0.004 63.123 63.100 0.045 0.000 0.789 113 P CB 0.803 32.392 31.700 -0.185 0.000 0.933 114 T N 2.145 116.753 114.554 0.090 0.000 2.728 114 T HA 0.302 4.651 4.350 -0.002 0.000 0.296 114 T C 0.226 174.974 174.700 0.080 0.000 0.940 114 T CA -0.270 61.872 62.100 0.071 0.000 1.013 114 T CB 0.341 69.255 68.868 0.077 0.000 0.912 114 T HN 0.102 nan 8.240 nan 0.000 0.484 115 V N 3.393 123.335 119.914 0.047 0.000 2.483 115 V HA 0.621 4.739 4.120 -0.002 0.000 0.295 115 V C 0.054 176.179 176.094 0.053 0.000 1.035 115 V CA -0.687 61.641 62.300 0.047 0.000 0.896 115 V CB 1.931 33.742 31.823 -0.020 0.000 0.986 115 V HN 0.930 nan 8.190 nan 0.000 0.447 116 S N 4.468 120.232 115.700 0.106 0.000 2.538 116 S HA 0.695 5.164 4.470 -0.002 0.000 0.288 116 S C -0.721 173.850 174.600 -0.050 0.000 1.108 116 S CA -0.407 57.805 58.200 0.021 0.000 0.971 116 S CB 1.890 65.223 63.200 0.221 0.000 1.041 116 S HN 0.677 nan 8.310 nan 0.000 0.483 117 I N 2.661 123.066 120.570 -0.274 0.000 2.569 117 I HA 0.668 4.837 4.170 -0.002 0.000 0.296 117 I C -1.919 173.897 176.117 -0.501 0.000 1.028 117 I CA -1.080 60.144 61.300 -0.127 0.000 1.082 117 I CB 1.085 39.148 38.000 0.105 0.000 1.264 117 I HN 0.557 nan 8.210 nan 0.000 0.429 118 F N 6.692 126.618 119.950 -0.040 0.000 2.547 118 F HA 0.562 5.088 4.527 -0.002 0.000 0.316 118 F C -2.351 173.282 175.800 -0.279 0.000 1.121 118 F CA -2.202 55.695 58.000 -0.171 0.000 0.911 118 F CB 1.405 40.322 39.000 -0.138 0.000 1.179 118 F HN 0.239 nan 8.300 nan 0.000 0.443 119 P HA 0.311 nan 4.420 nan 0.000 0.276 119 P C -2.627 174.533 177.300 -0.234 0.000 1.261 119 P CA -1.477 61.298 63.100 -0.542 0.000 0.800 119 P CB 0.113 31.326 31.700 -0.811 0.000 1.066 120 P HA 0.044 nan 4.420 nan 0.000 0.267 120 P C -0.210 176.980 177.300 -0.183 0.000 1.200 120 P CA 0.146 63.064 63.100 -0.303 0.000 0.772 120 P CB 0.136 31.496 31.700 -0.566 0.000 0.855 121 S N 0.355 115.971 115.700 -0.139 0.000 2.586 121 S HA 0.184 4.653 4.470 -0.002 0.000 0.274 121 S C 1.387 175.941 174.600 -0.077 0.000 1.281 121 S CA 0.076 58.224 58.200 -0.086 0.000 1.035 121 S CB 0.723 63.881 63.200 -0.070 0.000 0.962 121 S HN 0.443 nan 8.310 nan 0.000 0.512 122 S N 2.124 117.797 115.700 -0.045 0.000 2.374 122 S HA -0.253 4.216 4.470 -0.002 0.000 0.227 122 S C 1.424 176.004 174.600 -0.034 0.000 1.037 122 S CA 1.506 59.689 58.200 -0.029 0.000 1.024 122 S CB -1.049 62.144 63.200 -0.011 0.000 0.861 122 S HN 0.874 nan 8.310 nan 0.000 0.456 123 E N 1.113 121.291 120.200 -0.035 0.000 2.187 123 E HA -0.277 4.072 4.350 -0.002 0.000 0.199 123 E C 2.316 178.890 176.600 -0.043 0.000 1.004 123 E CA 1.529 57.908 56.400 -0.034 0.000 0.813 123 E CB -0.242 29.438 29.700 -0.034 0.000 0.736 123 E HN 0.810 nan 8.360 nan 0.000 0.468 124 Q N 0.562 120.325 119.800 -0.062 0.000 2.204 124 Q HA -0.050 4.288 4.340 -0.002 0.000 0.198 124 Q C 2.269 178.226 176.000 -0.073 0.000 0.946 124 Q CA 0.204 55.963 55.803 -0.073 0.000 0.859 124 Q CB 0.178 28.855 28.738 -0.101 0.000 0.946 124 Q HN 0.255 nan 8.270 nan 0.000 0.474 125 L N 0.952 122.130 121.223 -0.076 0.000 2.012 125 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 125 L C 2.751 179.607 176.870 -0.023 0.000 1.073 125 L CA 1.902 56.710 54.840 -0.054 0.000 0.748 125 L CB -0.899 41.142 42.059 -0.031 0.000 0.891 125 L HN 0.429 nan 8.230 nan 0.000 0.431 126 T N -4.399 110.145 114.554 -0.018 0.000 2.848 126 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 126 T C 1.624 176.317 174.700 -0.012 0.000 1.081 126 T CA 1.677 63.771 62.100 -0.009 0.000 1.125 126 T CB -0.401 68.462 68.868 -0.009 0.000 0.848 126 T HN 0.201 nan 8.240 nan 0.000 0.503 127 S N 0.278 115.965 115.700 -0.021 0.000 2.605 127 S HA 0.474 4.942 4.470 -0.002 0.000 0.217 127 S C 1.545 176.133 174.600 -0.019 0.000 0.958 127 S CA 0.130 58.318 58.200 -0.020 0.000 0.919 127 S CB -0.120 63.064 63.200 -0.027 0.000 0.780 127 S HN 1.045 nan 8.310 nan 0.000 0.507 128 G N 1.106 109.896 108.800 -0.016 0.000 2.147 128 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.244 128 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.244 128 G C 0.159 175.046 174.900 -0.022 0.000 1.005 128 G CA -0.149 44.945 45.100 -0.009 0.000 0.713 128 G HN 0.814 nan 8.290 nan 0.000 0.515 129 G N -1.255 107.517 108.800 -0.048 0.000 2.481 129 G HA2 0.907 4.865 3.960 -0.002 0.000 0.315 129 G HA3 0.907 4.865 3.960 -0.002 0.000 0.315 129 G C -0.467 174.355 174.900 -0.132 0.000 1.231 129 G CA -0.103 44.953 45.100 -0.074 0.000 0.968 129 G HN 1.663 nan 8.290 nan 0.000 0.482 130 A N 0.689 123.404 122.820 -0.175 0.000 2.499 130 A HA 0.717 5.036 4.320 -0.002 0.000 0.280 130 A C -0.403 176.988 177.584 -0.320 0.000 1.135 130 A CA -0.450 51.382 52.037 -0.342 0.000 0.744 130 A CB 1.345 20.088 19.000 -0.428 0.000 1.213 130 A HN 0.672 nan 8.150 nan 0.000 0.434 131 S N 1.303 116.816 115.700 -0.312 0.000 2.530 131 S HA 0.540 5.009 4.470 -0.002 0.000 0.322 131 S C -0.237 174.202 174.600 -0.268 0.000 1.085 131 S CA -0.387 57.655 58.200 -0.264 0.000 1.096 131 S CB 1.146 64.231 63.200 -0.191 0.000 0.988 131 S HN 0.640 nan 8.310 nan 0.000 0.466 132 V N 4.416 124.156 119.914 -0.291 0.000 2.427 132 V HA 0.540 4.659 4.120 -0.002 0.000 0.286 132 V C -0.079 175.967 176.094 -0.080 0.000 1.034 132 V CA -0.650 61.558 62.300 -0.154 0.000 0.893 132 V CB 1.395 33.135 31.823 -0.138 0.000 0.982 132 V HN 0.587 nan 8.190 nan 0.000 0.452 133 V N 3.666 123.623 119.914 0.072 0.000 2.555 133 V HA 0.497 4.615 4.120 -0.002 0.000 0.302 133 V C -0.334 175.856 176.094 0.161 0.000 1.038 133 V CA -0.469 61.846 62.300 0.025 0.000 0.887 133 V CB 1.917 33.568 31.823 -0.286 0.000 0.991 133 V HN 1.032 nan 8.190 nan 0.000 0.434 134 c N 5.980 124.634 118.600 0.091 0.000 2.397 134 c HA 0.735 5.304 4.570 -0.002 0.000 0.325 134 c C -0.966 173.090 174.090 -0.057 0.000 1.201 134 c CA -0.647 55.707 56.329 0.041 0.000 1.377 134 c CB -0.115 42.371 42.510 -0.039 0.000 2.038 134 c HN 0.668 nan 8.230 nan 0.000 0.457 135 F N 5.711 125.775 119.950 0.190 0.000 2.420 135 F HA 0.699 5.224 4.527 -0.003 0.000 0.342 135 F C -0.040 175.807 175.800 0.077 0.000 1.113 135 F CA -0.933 57.145 58.000 0.130 0.000 1.059 135 F CB 1.441 40.549 39.000 0.180 0.000 1.128 135 F HN 0.297 nan 8.300 nan 0.000 0.475 136 L N 4.917 126.308 121.223 0.280 0.000 2.366 136 L HA 0.414 4.753 4.340 -0.002 0.000 0.266 136 L C -0.673 176.401 176.870 0.341 0.000 1.010 136 L CA -0.341 54.608 54.840 0.183 0.000 0.879 136 L CB 0.613 42.670 42.059 -0.002 0.000 1.228 136 L HN 0.425 nan 8.230 nan 0.000 0.439 137 N N 3.068 121.932 118.700 0.274 0.000 2.405 137 N HA 0.386 5.124 4.740 -0.002 0.000 0.299 137 N C -0.330 175.310 175.510 0.217 0.000 1.075 137 N CA -0.618 52.564 53.050 0.219 0.000 0.884 137 N CB 1.489 40.032 38.487 0.093 0.000 1.194 137 N HN 0.400 nan 8.380 nan 0.000 0.491 138 N N 0.578 119.331 118.700 0.088 0.000 2.708 138 N HA -0.195 4.543 4.740 -0.002 0.000 0.255 138 N C -1.011 174.565 175.510 0.110 0.000 1.046 138 N CA 0.750 53.815 53.050 0.025 0.000 0.715 138 N CB -1.425 37.083 38.487 0.036 0.000 0.895 138 N HN 0.477 nan 8.380 nan 0.000 0.545 139 F N -1.252 118.754 119.950 0.093 0.000 2.594 139 F HA 0.859 5.384 4.527 -0.003 0.000 0.335 139 F C -0.393 175.579 175.800 0.287 0.000 1.058 139 F CA -1.353 56.690 58.000 0.071 0.000 0.981 139 F CB 1.222 40.091 39.000 -0.218 0.000 1.289 139 F HN 0.024 nan 8.300 nan 0.000 0.490 140 Y N 1.359 121.930 120.300 0.451 0.000 2.465 140 Y HA 0.430 4.979 4.550 -0.002 0.000 0.323 140 Y C -2.990 173.223 175.900 0.522 0.000 1.191 140 Y CA -2.195 56.165 58.100 0.434 0.000 1.082 140 Y CB 2.066 40.653 38.460 0.212 0.000 1.334 140 Y HN 0.522 nan 8.280 nan 0.000 0.449 141 P HA 0.078 nan 4.420 nan 0.000 0.282 141 P C -0.098 177.166 177.300 -0.059 0.000 1.286 141 P CA 0.041 62.719 63.100 -0.703 0.000 0.777 141 P CB 1.203 32.629 31.700 -0.458 0.000 1.184 142 K N 0.125 120.334 120.400 -0.319 0.000 2.057 142 K HA -0.083 4.235 4.320 -0.002 0.000 0.207 142 K C 0.189 176.813 176.600 0.040 0.000 1.049 142 K CA 1.353 57.426 56.287 -0.357 0.000 0.931 142 K CB -1.102 30.890 32.500 -0.845 0.000 0.714 142 K HN 0.345 nan 8.250 nan 0.000 0.440 143 D N 1.085 121.472 120.400 -0.022 0.000 2.472 143 D HA 0.038 4.676 4.640 -0.002 0.000 0.248 143 D C -0.035 176.354 176.300 0.148 0.000 1.174 143 D CA 0.688 54.699 54.000 0.018 0.000 0.883 143 D CB 0.454 41.225 40.800 -0.048 0.000 1.149 143 D HN 0.298 nan 8.370 nan 0.000 0.488 144 I N 1.756 122.417 120.570 0.152 0.000 2.842 144 I HA 0.194 4.363 4.170 -0.002 0.000 0.297 144 I C -1.739 174.443 176.117 0.110 0.000 1.380 144 I CA -0.728 60.638 61.300 0.110 0.000 1.018 144 I CB 2.134 40.092 38.000 -0.070 0.000 1.311 144 I HN 0.079 nan 8.210 nan 0.000 0.439 145 N N 5.259 123.984 118.700 0.042 0.000 2.346 145 N HA 0.491 5.229 4.740 -0.002 0.000 0.289 145 N C -1.640 173.858 175.510 -0.021 0.000 1.027 145 N CA -0.293 52.783 53.050 0.043 0.000 0.864 145 N CB 2.961 41.465 38.487 0.027 0.000 1.370 145 N HN 0.328 nan 8.380 nan 0.000 0.481 146 V N 2.448 122.348 119.914 -0.024 0.000 2.495 146 V HA 0.472 4.591 4.120 -0.002 0.000 0.298 146 V C -0.747 175.279 176.094 -0.114 0.000 1.031 146 V CA -0.434 61.788 62.300 -0.130 0.000 0.871 146 V CB 1.316 33.026 31.823 -0.187 0.000 0.988 146 V HN 0.475 nan 8.190 nan 0.000 0.432 147 K N 5.100 125.393 120.400 -0.179 0.000 2.316 147 K HA 0.454 4.773 4.320 -0.002 0.000 0.251 147 K C -1.755 174.738 176.600 -0.179 0.000 0.934 147 K CA -0.483 55.749 56.287 -0.092 0.000 0.802 147 K CB 2.296 34.772 32.500 -0.039 0.000 1.171 147 K HN 0.668 nan 8.250 nan 0.000 0.426 148 W N 2.341 123.635 121.300 -0.010 0.000 2.433 148 W HA 0.359 5.018 4.660 -0.002 0.000 0.315 148 W C -0.052 176.447 176.519 -0.035 0.000 1.087 148 W CA -0.475 56.864 57.345 -0.010 0.000 1.205 148 W CB 1.320 30.784 29.460 0.007 0.000 1.288 148 W HN 0.173 nan 8.180 nan 0.000 0.504 149 K N 4.136 124.667 120.400 0.220 0.000 2.324 149 K HA 0.585 4.904 4.320 -0.002 0.000 0.253 149 K C -0.948 175.635 176.600 -0.029 0.000 0.932 149 K CA -0.793 55.529 56.287 0.058 0.000 0.799 149 K CB 2.024 34.516 32.500 -0.012 0.000 1.154 149 K HN 0.349 nan 8.250 nan 0.000 0.425 150 I N 2.836 123.302 120.570 -0.173 0.000 2.420 150 I HA 0.133 4.302 4.170 -0.002 0.000 0.282 150 I C -0.675 175.236 176.117 -0.343 0.000 1.019 150 I CA -0.500 60.520 61.300 -0.467 0.000 1.130 150 I CB 1.388 39.036 38.000 -0.588 0.000 1.262 150 I HN 0.659 nan 8.210 nan 0.000 0.454 151 D N 5.563 125.764 120.400 -0.333 0.000 2.746 151 D HA -0.160 4.479 4.640 -0.002 0.000 0.241 151 D C 1.074 177.307 176.300 -0.112 0.000 1.140 151 D CA 1.470 55.362 54.000 -0.180 0.000 0.707 151 D CB -0.624 40.117 40.800 -0.099 0.000 1.034 151 D HN 1.147 nan 8.370 nan 0.000 0.423 152 G N -0.301 108.435 108.800 -0.107 0.000 2.305 152 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.287 152 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.287 152 G C 0.200 175.068 174.900 -0.053 0.000 1.036 152 G CA 1.084 46.143 45.100 -0.068 0.000 0.887 152 G HN 0.866 nan 8.290 nan 0.000 0.505 153 S N -1.291 114.372 115.700 -0.061 0.000 2.588 153 S HA 0.610 5.079 4.470 -0.002 0.000 0.275 153 S C -0.422 174.162 174.600 -0.026 0.000 1.130 153 S CA -0.637 57.539 58.200 -0.040 0.000 0.855 153 S CB 1.541 64.716 63.200 -0.040 0.000 1.116 153 S HN 0.333 nan 8.310 nan 0.000 0.472 154 E N 1.206 121.404 120.200 -0.004 0.000 2.249 154 E HA 0.399 4.748 4.350 -0.002 0.000 0.280 154 E C -0.612 176.003 176.600 0.025 0.000 1.016 154 E CA -0.546 55.868 56.400 0.023 0.000 0.830 154 E CB 1.073 30.790 29.700 0.028 0.000 1.081 154 E HN 0.323 nan 8.360 nan 0.000 0.395 155 R N 2.237 122.772 120.500 0.059 0.000 2.393 155 R HA 0.110 4.448 4.340 -0.002 0.000 0.315 155 R C 0.277 176.618 176.300 0.067 0.000 0.952 155 R CA -0.155 55.968 56.100 0.038 0.000 0.842 155 R CB 0.738 31.043 30.300 0.008 0.000 1.163 155 R HN 0.425 nan 8.270 nan 0.000 0.450 156 Q N 1.792 121.618 119.800 0.044 0.000 2.297 156 Q HA 0.193 4.532 4.340 -0.002 0.000 0.203 156 Q C -0.294 175.730 176.000 0.040 0.000 0.931 156 Q CA 0.672 56.507 55.803 0.053 0.000 0.885 156 Q CB 0.330 29.094 28.738 0.042 0.000 0.991 156 Q HN 0.557 nan 8.270 nan 0.000 0.498 157 N N -0.150 118.558 118.700 0.015 0.000 2.489 157 N HA 0.324 5.063 4.740 -0.002 0.000 0.284 157 N C 0.659 176.150 175.510 -0.033 0.000 1.158 157 N CA 0.590 53.639 53.050 0.000 0.000 0.965 157 N CB 1.435 39.922 38.487 0.001 0.000 1.195 157 N HN 0.223 nan 8.380 nan 0.000 0.506 158 G N -0.763 108.015 108.800 -0.036 0.000 2.143 158 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 158 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 158 G C -0.387 174.447 174.900 -0.110 0.000 0.991 158 G CA -0.022 45.036 45.100 -0.070 0.000 0.689 158 G HN 0.422 nan 8.290 nan 0.000 0.522 159 V N 0.843 120.717 119.914 -0.067 0.000 2.350 159 V HA 0.659 4.777 4.120 -0.002 0.000 0.276 159 V C 0.297 176.395 176.094 0.008 0.000 1.028 159 V CA -0.584 61.686 62.300 -0.050 0.000 0.860 159 V CB 1.591 33.448 31.823 0.057 0.000 0.990 159 V HN 0.400 nan 8.190 nan 0.000 0.453 160 L N 6.489 127.710 121.223 -0.004 0.000 2.298 160 L HA 0.547 4.885 4.340 -0.002 0.000 0.284 160 L C -0.159 176.716 176.870 0.009 0.000 1.013 160 L CA 0.234 55.082 54.840 0.013 0.000 0.824 160 L CB 1.081 43.136 42.059 -0.006 0.000 1.221 160 L HN 0.647 nan 8.230 nan 0.000 0.418 161 N N 2.645 121.339 118.700 -0.010 0.000 2.361 161 N HA 0.640 5.378 4.740 -0.002 0.000 0.302 161 N C -1.412 173.985 175.510 -0.188 0.000 1.074 161 N CA -0.619 52.319 53.050 -0.186 0.000 0.850 161 N CB 1.889 40.194 38.487 -0.303 0.000 1.228 161 N HN 0.467 nan 8.380 nan 0.000 0.491 162 S N 1.398 116.906 115.700 -0.320 0.000 2.546 162 S HA 0.488 4.957 4.470 -0.002 0.000 0.272 162 S C -1.891 172.634 174.600 -0.125 0.000 1.140 162 S CA -0.673 57.494 58.200 -0.054 0.000 0.920 162 S CB 0.903 64.132 63.200 0.048 0.000 1.083 162 S HN 0.498 nan 8.310 nan 0.000 0.476 163 W N 2.891 124.264 121.300 0.123 0.000 2.761 163 W HA 0.402 5.060 4.660 -0.003 0.000 0.340 163 W C 0.364 176.954 176.519 0.118 0.000 1.072 163 W CA -0.693 56.734 57.345 0.137 0.000 1.215 163 W CB 1.890 31.421 29.460 0.118 0.000 1.420 163 W HN 0.807 nan 8.180 nan 0.000 0.519 164 T N -1.310 113.445 114.554 0.336 0.000 2.881 164 T HA 0.259 4.607 4.350 -0.002 0.000 0.278 164 T C -0.144 174.713 174.700 0.262 0.000 0.982 164 T CA -0.549 61.681 62.100 0.217 0.000 0.989 164 T CB 2.072 71.010 68.868 0.117 0.000 1.058 164 T HN 0.176 nan 8.240 nan 0.000 0.529 165 D N -0.001 120.498 120.400 0.164 0.000 2.387 165 D HA 0.146 4.785 4.640 -0.002 0.000 0.251 165 D C 0.175 176.478 176.300 0.004 0.000 1.141 165 D CA -0.382 53.715 54.000 0.163 0.000 0.987 165 D CB 1.102 41.948 40.800 0.078 0.000 1.116 165 D HN 0.689 nan 8.370 nan 0.000 0.491 166 Q N 1.131 120.846 119.800 -0.142 0.000 2.269 166 Q HA -0.090 4.249 4.340 -0.002 0.000 0.300 166 Q C -0.188 175.625 176.000 -0.313 0.000 1.070 166 Q CA 0.350 55.795 55.803 -0.596 0.000 0.957 166 Q CB 0.466 28.919 28.738 -0.476 0.000 1.131 166 Q HN 0.296 nan 8.270 nan 0.000 0.377 167 D N 1.855 122.061 120.400 -0.323 0.000 2.424 167 D HA -0.053 4.585 4.640 -0.002 0.000 0.244 167 D C 0.712 176.921 176.300 -0.152 0.000 1.134 167 D CA 0.531 54.421 54.000 -0.183 0.000 0.881 167 D CB 1.084 41.786 40.800 -0.163 0.000 1.191 167 D HN 0.741 nan 8.370 nan 0.000 0.445 168 S N 4.072 119.714 115.700 -0.095 0.000 2.402 168 S HA -0.115 4.353 4.470 -0.002 0.000 0.229 168 S C 1.497 176.054 174.600 -0.071 0.000 1.021 168 S CA 0.537 58.693 58.200 -0.072 0.000 0.974 168 S CB 0.171 63.350 63.200 -0.034 0.000 0.800 168 S HN 0.376 nan 8.310 nan 0.000 0.484 169 K N 1.848 122.207 120.400 -0.068 0.000 2.044 169 K HA 0.042 4.360 4.320 -0.002 0.000 0.204 169 K C 1.373 177.928 176.600 -0.073 0.000 1.045 169 K CA 1.648 57.900 56.287 -0.060 0.000 0.951 169 K CB -0.489 31.983 32.500 -0.047 0.000 0.738 169 K HN 0.730 nan 8.250 nan 0.000 0.443 170 D N -1.505 118.841 120.400 -0.090 0.000 2.433 170 D HA 0.076 4.714 4.640 -0.002 0.000 0.211 170 D C -0.169 176.048 176.300 -0.139 0.000 1.114 170 D CA 0.019 53.961 54.000 -0.097 0.000 0.837 170 D CB 0.364 41.120 40.800 -0.074 0.000 0.984 170 D HN -0.116 nan 8.370 nan 0.000 0.505 171 S N -0.790 114.806 115.700 -0.172 0.000 3.476 171 S HA -0.195 4.273 4.470 -0.002 0.000 0.309 171 S C 0.666 175.111 174.600 -0.258 0.000 1.222 171 S CA 1.161 59.220 58.200 -0.235 0.000 0.922 171 S CB -2.650 60.407 63.200 -0.239 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.500 112.914 114.554 -0.233 0.000 2.884 172 T HA 0.746 5.094 4.350 -0.002 0.000 0.277 172 T C -0.179 174.228 174.700 -0.488 0.000 0.976 172 T CA -0.608 61.371 62.100 -0.201 0.000 0.956 172 T CB 0.888 69.700 68.868 -0.092 0.000 1.113 172 T HN 0.170 nan 8.240 nan 0.000 0.554 173 Y N -0.937 119.139 120.300 -0.374 0.000 2.587 173 Y HA 0.683 5.232 4.550 -0.003 0.000 0.337 173 Y C 0.511 176.002 175.900 -0.682 0.000 1.065 173 Y CA -0.804 57.005 58.100 -0.484 0.000 1.126 173 Y CB 2.561 40.688 38.460 -0.555 0.000 1.279 173 Y HN 0.786 nan 8.280 nan 0.000 0.489 174 S N 1.892 117.536 115.700 -0.093 0.000 2.588 174 S HA 0.740 5.208 4.470 -0.002 0.000 0.275 174 S C -1.427 173.334 174.600 0.268 0.000 1.130 174 S CA -0.904 57.347 58.200 0.085 0.000 0.855 174 S CB 2.149 65.378 63.200 0.049 0.000 1.116 174 S HN 0.639 nan 8.310 nan 0.000 0.472 175 M N 2.047 121.825 119.600 0.297 0.000 2.520 175 M HA 0.596 5.074 4.480 -0.002 0.000 0.280 175 M C -1.866 174.488 176.300 0.090 0.000 1.232 175 M CA -0.356 54.972 55.300 0.047 0.000 0.892 175 M CB 2.030 34.538 32.600 -0.154 0.000 1.728 175 M HN 0.768 nan 8.290 nan 0.000 0.475 176 S N 1.657 117.361 115.700 0.006 0.000 2.536 176 S HA 0.772 5.240 4.470 -0.002 0.000 0.287 176 S C -1.187 173.393 174.600 -0.034 0.000 1.101 176 S CA -0.668 57.615 58.200 0.138 0.000 0.950 176 S CB 2.003 65.422 63.200 0.365 0.000 1.056 176 S HN 0.717 nan 8.310 nan 0.000 0.481 177 S N 1.471 117.184 115.700 0.021 0.000 2.561 177 S HA 0.723 5.191 4.470 -0.002 0.000 0.303 177 S C -1.003 173.753 174.600 0.260 0.000 1.110 177 S CA -0.411 57.868 58.200 0.131 0.000 1.034 177 S CB 1.155 64.472 63.200 0.195 0.000 1.010 177 S HN 0.837 nan 8.310 nan 0.000 0.482 178 T N 4.742 119.362 114.554 0.111 0.000 2.807 178 T HA 0.516 4.865 4.350 -0.002 0.000 0.279 178 T C -1.033 173.514 174.700 -0.255 0.000 0.993 178 T CA -0.487 61.582 62.100 -0.052 0.000 0.970 178 T CB 1.264 70.076 68.868 -0.093 0.000 0.950 178 T HN 0.504 nan 8.240 nan 0.000 0.441 179 L N 3.529 124.390 121.223 -0.603 0.000 2.294 179 L HA 0.546 4.884 4.340 -0.002 0.000 0.283 179 L C -0.345 176.265 176.870 -0.434 0.000 1.015 179 L CA 0.020 54.409 54.840 -0.751 0.000 0.831 179 L CB 0.970 42.170 42.059 -1.431 0.000 1.217 179 L HN 0.612 nan 8.230 nan 0.000 0.420 180 T N 6.437 120.827 114.554 -0.273 0.000 2.749 180 T HA 0.579 4.928 4.350 -0.002 0.000 0.287 180 T C 0.285 174.901 174.700 -0.141 0.000 0.970 180 T CA -0.259 61.727 62.100 -0.191 0.000 0.980 180 T CB 0.693 69.481 68.868 -0.133 0.000 0.924 180 T HN 0.472 nan 8.240 nan 0.000 0.456 181 L N 1.564 122.713 121.223 -0.123 0.000 2.535 181 L HA 0.661 5.000 4.340 -0.002 0.000 0.259 181 L C 0.405 177.262 176.870 -0.022 0.000 1.263 181 L CA -1.144 53.669 54.840 -0.045 0.000 1.282 181 L CB 1.102 43.175 42.059 0.023 0.000 1.901 181 L HN 0.447 nan 8.230 nan 0.000 0.572 182 T N -0.878 113.697 114.554 0.035 0.000 2.855 182 T HA 0.160 4.509 4.350 -0.002 0.000 0.281 182 T C 0.583 175.334 174.700 0.084 0.000 1.007 182 T CA -0.620 61.504 62.100 0.041 0.000 1.009 182 T CB 2.036 70.936 68.868 0.053 0.000 0.983 182 T HN 0.447 nan 8.240 nan 0.000 0.455 183 K N 1.455 121.891 120.400 0.060 0.000 2.281 183 K HA -0.171 4.147 4.320 -0.002 0.000 0.203 183 K C 0.906 177.599 176.600 0.156 0.000 1.046 183 K CA 1.467 57.818 56.287 0.106 0.000 0.938 183 K CB 0.096 32.633 32.500 0.062 0.000 0.737 183 K HN 0.534 nan 8.250 nan 0.000 0.458 184 D N 0.624 121.092 120.400 0.113 0.000 2.107 184 D HA -0.127 4.511 4.640 -0.002 0.000 0.204 184 D C 1.677 178.056 176.300 0.131 0.000 0.978 184 D CA 1.067 55.125 54.000 0.097 0.000 0.852 184 D CB -0.194 40.644 40.800 0.063 0.000 1.008 184 D HN 0.315 nan 8.370 nan 0.000 0.458 185 E N 0.213 120.507 120.200 0.157 0.000 2.086 185 E HA -0.245 4.104 4.350 -0.002 0.000 0.200 185 E C 2.090 178.901 176.600 0.351 0.000 1.012 185 E CA 1.036 57.577 56.400 0.235 0.000 0.812 185 E CB -0.344 29.476 29.700 0.201 0.000 0.743 185 E HN 0.295 nan 8.360 nan 0.000 0.453 186 Y N 1.663 122.074 120.300 0.184 0.000 2.315 186 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 186 Y C 1.502 177.547 175.900 0.241 0.000 1.154 186 Y CA 1.561 59.784 58.100 0.205 0.000 1.229 186 Y CB 0.120 38.597 38.460 0.029 0.000 0.980 186 Y HN 0.028 nan 8.280 nan 0.000 0.540 187 E N -1.047 119.195 120.200 0.071 0.000 2.472 187 E HA 0.024 4.373 4.350 -0.002 0.000 0.196 187 E C 1.975 178.545 176.600 -0.049 0.000 1.033 187 E CA -0.075 56.305 56.400 -0.034 0.000 0.886 187 E CB 0.181 29.903 29.700 0.037 0.000 0.944 187 E HN 0.496 nan 8.360 nan 0.000 0.492 188 R N 0.206 120.677 120.500 -0.048 0.000 2.093 188 R HA 0.019 4.358 4.340 -0.002 0.000 0.224 188 R C 0.472 176.541 176.300 -0.384 0.000 1.101 188 R CA 0.823 56.774 56.100 -0.248 0.000 0.979 188 R CB -0.047 30.023 30.300 -0.383 0.000 0.877 188 R HN 0.218 nan 8.270 nan 0.000 0.441 189 H N -1.529 117.499 119.070 -0.071 0.000 2.570 189 H HA 0.225 4.780 4.556 -0.003 0.000 0.342 189 H C 0.387 175.627 175.328 -0.147 0.000 1.245 189 H CA -0.624 55.341 56.048 -0.139 0.000 1.318 189 H CB 0.883 30.501 29.762 -0.240 0.000 1.694 189 H HN -0.111 nan 8.280 nan 0.000 0.592 190 N N -1.226 117.437 118.700 -0.061 0.000 2.380 190 N HA 0.011 4.750 4.740 -0.002 0.000 0.227 190 N C -0.533 174.905 175.510 -0.120 0.000 1.139 190 N CA 0.127 53.141 53.050 -0.061 0.000 0.843 190 N CB 0.881 39.341 38.487 -0.046 0.000 1.327 190 N HN 0.366 nan 8.380 nan 0.000 0.470 191 S N -0.120 115.413 115.700 -0.279 0.000 2.433 191 S HA 0.413 4.881 4.470 -0.002 0.000 0.310 191 S C -1.613 172.628 174.600 -0.598 0.000 1.097 191 S CA -0.476 57.533 58.200 -0.319 0.000 1.103 191 S CB 0.020 63.100 63.200 -0.200 0.000 0.992 191 S HN 0.221 nan 8.310 nan 0.000 0.469 192 Y N 2.685 122.686 120.300 -0.498 0.000 2.341 192 Y HA 0.455 5.004 4.550 -0.002 0.000 0.338 192 Y C 0.544 176.324 175.900 -0.200 0.000 0.965 192 Y CA -0.540 57.321 58.100 -0.399 0.000 1.108 192 Y CB 2.307 40.358 38.460 -0.682 0.000 1.180 192 Y HN 0.517 nan 8.280 nan 0.000 0.458 193 T N 2.484 117.097 114.554 0.098 0.000 2.848 193 T HA 0.256 4.605 4.350 -0.002 0.000 0.285 193 T C -1.252 173.399 174.700 -0.082 0.000 0.995 193 T CA -0.572 61.546 62.100 0.029 0.000 0.970 193 T CB 1.105 69.947 68.868 -0.044 0.000 0.976 193 T HN 0.716 nan 8.240 nan 0.000 0.441 194 c N 3.746 122.178 118.600 -0.279 0.000 2.255 194 c HA 0.572 5.141 4.570 -0.002 0.000 0.326 194 c C 0.138 173.990 174.090 -0.397 0.000 1.258 194 c CA -0.377 55.542 56.329 -0.684 0.000 1.676 194 c CB -0.975 41.168 42.510 -0.613 0.000 2.314 194 c HN 0.971 nan 8.230 nan 0.000 0.509 195 E N 3.652 123.618 120.200 -0.390 0.000 2.176 195 E HA 0.688 5.037 4.350 -0.002 0.000 0.267 195 E C -0.840 175.633 176.600 -0.211 0.000 0.893 195 E CA -0.250 56.014 56.400 -0.227 0.000 0.761 195 E CB 1.670 31.279 29.700 -0.151 0.000 1.133 195 E HN 0.892 nan 8.360 nan 0.000 0.409 196 A N 2.616 125.338 122.820 -0.163 0.000 2.401 196 A HA 0.692 5.011 4.320 -0.002 0.000 0.310 196 A C -0.709 176.825 177.584 -0.083 0.000 1.075 196 A CA -0.716 51.236 52.037 -0.142 0.000 0.746 196 A CB 1.717 20.604 19.000 -0.188 0.000 1.277 196 A HN 0.561 nan 8.150 nan 0.000 0.425 197 T N -0.438 114.085 114.554 -0.052 0.000 2.841 197 T HA 0.697 5.045 4.350 -0.002 0.000 0.285 197 T C -0.745 173.980 174.700 0.042 0.000 0.991 197 T CA -0.444 61.650 62.100 -0.009 0.000 0.966 197 T CB 0.988 69.848 68.868 -0.014 0.000 0.962 197 T HN 0.810 nan 8.240 nan 0.000 0.438 198 H N 1.739 120.765 119.070 -0.073 0.000 2.928 198 H HA 0.388 4.942 4.556 -0.002 0.000 0.371 198 H C 0.744 176.062 175.328 -0.017 0.000 1.186 198 H CA -0.778 55.232 56.048 -0.063 0.000 1.134 198 H CB 2.521 32.221 29.762 -0.104 0.000 1.824 198 H HN 0.744 nan 8.280 nan 0.000 0.554 199 K N 0.657 120.706 120.400 -0.585 0.000 2.127 199 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 199 K C 1.328 177.856 176.600 -0.120 0.000 1.047 199 K CA 2.364 58.454 56.287 -0.329 0.000 0.927 199 K CB -0.251 32.019 32.500 -0.384 0.000 0.716 199 K HN 0.673 nan 8.250 nan 0.000 0.450 200 T N -2.002 112.555 114.554 0.006 0.000 3.155 200 T HA -0.007 4.341 4.350 -0.002 0.000 0.264 200 T C 0.686 175.441 174.700 0.093 0.000 1.160 200 T CA 0.377 62.559 62.100 0.136 0.000 1.075 200 T CB 0.030 69.066 68.868 0.280 0.000 0.921 200 T HN 0.089 nan 8.240 nan 0.000 0.533 201 S N 0.171 115.909 115.700 0.063 0.000 2.566 201 S HA 0.443 4.911 4.470 -0.002 0.000 0.273 201 S C 0.937 175.547 174.600 0.017 0.000 1.157 201 S CA -0.180 58.044 58.200 0.040 0.000 0.938 201 S CB 1.659 64.884 63.200 0.043 0.000 1.087 201 S HN 0.382 nan 8.310 nan 0.000 0.474 202 T N 0.749 115.309 114.554 0.010 0.000 3.023 202 T HA 0.140 4.489 4.350 -0.002 0.000 0.266 202 T C 0.889 175.589 174.700 -0.001 0.000 1.093 202 T CA 0.742 62.843 62.100 0.001 0.000 1.129 202 T CB -0.402 68.467 68.868 0.001 0.000 0.899 202 T HN 0.712 nan 8.240 nan 0.000 0.491 203 S N 1.405 117.105 115.700 0.000 0.000 2.638 203 S HA 0.645 5.114 4.470 -0.002 0.000 0.298 203 S C -3.121 171.474 174.600 -0.009 0.000 1.111 203 S CA -1.888 56.309 58.200 -0.005 0.000 1.027 203 S CB 1.208 64.405 63.200 -0.005 0.000 1.064 203 S HN 0.000 nan 8.310 nan 0.000 0.525 204 P HA 0.180 nan 4.420 nan 0.000 0.266 204 P C -0.805 176.475 177.300 -0.033 0.000 1.195 204 P CA 0.032 63.114 63.100 -0.030 0.000 0.768 204 P CB 0.189 31.866 31.700 -0.038 0.000 0.838 205 I N 2.917 123.460 120.570 -0.045 0.000 2.325 205 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 205 I C -0.022 176.050 176.117 -0.075 0.000 1.019 205 I CA -0.514 60.755 61.300 -0.050 0.000 1.302 205 I CB 0.903 38.869 38.000 -0.057 0.000 1.401 205 I HN 0.000 nan 8.210 nan 0.000 0.485 206 V N 6.841 126.718 119.914 -0.062 0.000 2.769 206 V HA 0.563 4.681 4.120 -0.002 0.000 0.312 206 V C -0.171 175.889 176.094 -0.058 0.000 1.061 206 V CA -0.771 61.486 62.300 -0.073 0.000 0.931 206 V CB 2.359 34.147 31.823 -0.058 0.000 1.010 206 V HN 0.532 nan 8.190 nan 0.000 0.433 207 K N 1.837 122.197 120.400 -0.068 0.000 2.482 207 K HA 0.780 5.099 4.320 -0.002 0.000 0.251 207 K C -0.919 175.683 176.600 0.003 0.000 0.936 207 K CA -0.260 56.009 56.287 -0.031 0.000 0.791 207 K CB 2.054 34.529 32.500 -0.042 0.000 1.213 207 K HN 0.743 nan 8.250 nan 0.000 0.428 208 S N 1.853 117.585 115.700 0.054 0.000 2.638 208 S HA 0.876 5.345 4.470 -0.002 0.000 0.274 208 S C -1.895 172.828 174.600 0.206 0.000 1.157 208 S CA -0.667 57.584 58.200 0.086 0.000 0.826 208 S CB 0.776 63.981 63.200 0.008 0.000 1.139 208 S HN 0.422 nan 8.310 nan 0.000 0.474 209 F N 0.800 120.812 119.950 0.102 0.000 2.688 209 F HA 0.651 5.176 4.527 -0.003 0.000 0.308 209 F C -1.590 174.304 175.800 0.156 0.000 1.117 209 F CA -0.931 57.132 58.000 0.105 0.000 0.976 209 F CB 0.685 39.742 39.000 0.095 0.000 1.291 209 F HN 0.395 nan 8.300 nan 0.000 0.439 210 N N 2.244 121.074 118.700 0.216 0.000 2.405 210 N HA 0.336 5.074 4.740 -0.002 0.000 0.299 210 N C -0.096 175.640 175.510 0.378 0.000 1.075 210 N CA -0.884 52.246 53.050 0.133 0.000 0.884 210 N CB 2.083 40.618 38.487 0.080 0.000 1.194 210 N HN 0.858 nan 8.380 nan 0.000 0.491 211 R N 0.420 121.117 120.500 0.329 0.000 3.441 211 R HA 0.132 4.471 4.340 -0.002 0.000 0.225 211 R C -0.502 175.918 176.300 0.200 0.000 1.756 211 R CA 0.152 56.472 56.100 0.366 0.000 1.504 211 R CB -0.969 29.492 30.300 0.268 0.000 1.183 211 R HN 0.458 nan 8.270 nan 0.000 0.567 212 N N 0.000 118.803 118.700 0.171 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 212 N CA 0.000 53.113 53.050 0.105 0.000 0.885 212 N CB 0.000 38.534 38.487 0.079 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667