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 2fv2_1_A DATA FIRST_RESID 3 DATA SEQUENCE REKIYQWINE LSSPETRENA LLELSKKRES VPDLAPMLWH SFGTIAALLQ DATA SEQUENCE EIVNIYPSIN PPTLTAHQSN RVCNALALLQ CVASHPETRS AFLAAHIPLF DATA SEQUENCE LYPFLHTVSK TRPFEYLRLT SLGVIGALVK TDEQEVINFL LTTEIIPLCL DATA SEQUENCE RIMESGSELS KTVATFILQK ILLDDTGLAY ICQTYERFSH VAMILGKMVL DATA SEQUENCE QLSKEPSARL LKHVVRCYLR LSDNPRAREA LRQCLPDQLK DTTFAQVLKD DATA SEQUENCE DTTTKRWLAQ LVKNLQE 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 175.881 176.300 -0.698 0.000 0.893 3 R CA 0.000 55.781 56.100 -0.531 0.000 0.921 3 R CB 0.000 30.075 30.300 -0.375 0.000 0.687 4 E N 2.116 122.087 120.200 -0.382 0.000 2.124 4 E HA -0.273 4.072 4.350 -0.008 0.000 0.244 4 E C 0.933 177.264 176.600 -0.448 0.000 1.019 4 E CA 1.553 57.758 56.400 -0.326 0.000 0.941 4 E CB -0.286 29.274 29.700 -0.233 0.000 0.851 4 E HN -0.020 nan 8.360 nan 0.000 0.537 5 K N 0.025 120.079 120.400 -0.577 0.000 2.366 5 K HA 0.040 4.356 4.320 -0.008 0.000 0.198 5 K C 2.166 178.229 176.600 -0.895 0.000 1.044 5 K CA 0.384 56.062 56.287 -1.015 0.000 0.973 5 K CB -0.033 31.402 32.500 -1.775 0.000 0.767 5 K HN 0.303 nan 8.250 nan 0.000 0.475 6 I N 0.730 121.033 120.570 -0.445 0.000 2.151 6 I HA -0.318 3.848 4.170 -0.008 0.000 0.243 6 I C 2.227 178.372 176.117 0.047 0.000 1.080 6 I CA 1.689 62.955 61.300 -0.056 0.000 1.339 6 I CB -1.458 36.461 38.000 -0.134 0.000 1.039 6 I HN 0.159 nan 8.210 nan 0.000 0.409 7 Y N 0.680 120.962 120.300 -0.029 0.000 2.145 7 Y HA -0.281 4.264 4.550 -0.008 0.000 0.286 7 Y C 2.940 178.831 175.900 -0.015 0.000 1.145 7 Y CA 1.095 59.190 58.100 -0.008 0.000 1.148 7 Y CB -0.523 37.919 38.460 -0.030 0.000 0.981 7 Y HN 0.250 nan 8.280 nan 0.000 0.507 8 Q N 0.098 119.921 119.800 0.038 0.000 2.061 8 Q HA -0.221 4.114 4.340 -0.008 0.000 0.204 8 Q C 1.993 178.036 176.000 0.071 0.000 0.984 8 Q CA 1.946 57.732 55.803 -0.029 0.000 0.846 8 Q CB -0.287 28.327 28.738 -0.206 0.000 0.902 8 Q HN 0.497 nan 8.270 nan 0.000 0.421 9 W N 0.751 122.078 121.300 0.045 0.000 2.355 9 W HA -0.136 4.520 4.660 -0.007 0.000 0.309 9 W C 2.130 178.674 176.519 0.041 0.000 1.206 9 W CA 0.582 57.946 57.345 0.032 0.000 1.284 9 W CB -0.872 28.597 29.460 0.015 0.000 1.145 9 W HN 0.250 nan 8.180 nan 0.000 0.502 10 I N 0.531 121.283 120.570 0.303 0.000 2.151 10 I HA -0.389 3.777 4.170 -0.008 0.000 0.243 10 I C 1.956 178.162 176.117 0.148 0.000 1.080 10 I CA 1.726 63.144 61.300 0.197 0.000 1.339 10 I CB -0.776 37.339 38.000 0.192 0.000 1.039 10 I HN 0.082 nan 8.210 nan 0.000 0.409 11 N N 0.300 119.087 118.700 0.145 0.000 2.223 11 N HA -0.185 4.550 4.740 -0.008 0.000 0.185 11 N C 1.448 177.020 175.510 0.103 0.000 1.016 11 N CA 0.854 53.969 53.050 0.108 0.000 0.863 11 N CB -0.031 38.508 38.487 0.087 0.000 0.983 11 N HN 0.432 nan 8.380 nan 0.000 0.429 12 E N 0.745 121.022 120.200 0.129 0.000 2.478 12 E HA -0.035 4.310 4.350 -0.008 0.000 0.198 12 E C 1.091 177.747 176.600 0.092 0.000 1.046 12 E CA 0.191 56.662 56.400 0.119 0.000 0.870 12 E CB 0.072 29.875 29.700 0.171 0.000 0.818 12 E HN 0.402 nan 8.360 nan 0.000 0.527 13 L N 0.817 122.091 121.223 0.085 0.000 2.711 13 L HA -0.055 4.280 4.340 -0.008 0.000 0.242 13 L C 1.602 178.488 176.870 0.026 0.000 1.153 13 L CA -0.014 54.854 54.840 0.046 0.000 0.898 13 L CB -0.157 41.924 42.059 0.036 0.000 1.044 13 L HN 0.081 nan 8.230 nan 0.000 0.437 14 S N -0.586 115.138 115.700 0.041 0.000 2.356 14 S HA -0.009 4.457 4.470 -0.008 0.000 0.179 14 S C 0.913 175.528 174.600 0.025 0.000 0.940 14 S CA 0.221 58.441 58.200 0.033 0.000 0.955 14 S CB -0.023 63.211 63.200 0.057 0.000 0.861 14 S HN 0.512 nan 8.310 nan 0.000 0.527 15 S N 3.209 118.929 115.700 0.033 0.000 2.555 15 S HA 0.123 4.589 4.470 -0.008 0.000 0.293 15 S C -2.372 172.241 174.600 0.023 0.000 1.248 15 S CA -0.839 57.377 58.200 0.027 0.000 1.096 15 S CB 0.260 63.478 63.200 0.031 0.000 0.881 15 S HN 0.083 nan 8.310 nan 0.000 0.498 16 P HA -0.101 nan 4.420 nan 0.000 0.231 16 P C 0.731 178.042 177.300 0.019 0.000 1.154 16 P CA 0.965 64.072 63.100 0.012 0.000 0.762 16 P CB -0.013 31.691 31.700 0.007 0.000 0.790 17 E N -1.553 118.661 120.200 0.023 0.000 2.299 17 E HA -0.042 4.303 4.350 -0.008 0.000 0.193 17 E C 1.172 177.792 176.600 0.033 0.000 0.998 17 E CA 1.452 57.868 56.400 0.026 0.000 0.851 17 E CB -0.186 29.529 29.700 0.025 0.000 0.795 17 E HN 0.357 nan 8.360 nan 0.000 0.492 18 T N -2.344 112.233 114.554 0.039 0.000 3.209 18 T HA 0.213 4.558 4.350 -0.008 0.000 0.295 18 T C 1.289 176.019 174.700 0.050 0.000 0.977 18 T CA -0.505 61.627 62.100 0.053 0.000 0.922 18 T CB 0.359 69.269 68.868 0.071 0.000 1.152 18 T HN -0.065 nan 8.240 nan 0.000 0.527 19 R N 1.741 122.260 120.500 0.031 0.000 2.115 19 R HA 0.113 4.448 4.340 -0.008 0.000 0.226 19 R C 2.195 178.492 176.300 -0.005 0.000 1.100 19 R CA 1.482 57.592 56.100 0.016 0.000 0.980 19 R CB -0.195 30.107 30.300 0.004 0.000 0.875 19 R HN 0.557 nan 8.270 nan 0.000 0.445 20 E N 0.148 120.346 120.200 -0.003 0.000 2.077 20 E HA -0.259 4.087 4.350 -0.008 0.000 0.193 20 E C 1.550 178.126 176.600 -0.039 0.000 0.989 20 E CA 1.603 57.993 56.400 -0.016 0.000 0.800 20 E CB -0.148 29.560 29.700 0.014 0.000 0.746 20 E HN 0.388 nan 8.360 nan 0.000 0.452 21 N N 0.095 118.778 118.700 -0.027 0.000 2.188 21 N HA -0.138 4.597 4.740 -0.008 0.000 0.184 21 N C 1.607 177.009 175.510 -0.181 0.000 1.018 21 N CA 1.642 54.652 53.050 -0.067 0.000 0.858 21 N CB -0.208 38.279 38.487 0.000 0.000 0.989 21 N HN 0.239 nan 8.380 nan 0.000 0.426 22 A N 0.607 123.357 122.820 -0.116 0.000 1.877 22 A HA -0.052 4.264 4.320 -0.008 0.000 0.216 22 A C 2.300 179.758 177.584 -0.210 0.000 1.186 22 A CA 1.074 53.009 52.037 -0.169 0.000 0.620 22 A CB -0.886 18.138 19.000 0.041 0.000 0.822 22 A HN 0.372 nan 8.150 nan 0.000 0.443 23 L N -1.134 120.014 121.223 -0.125 0.000 2.012 23 L HA -0.206 4.130 4.340 -0.008 0.000 0.210 23 L C 2.599 179.376 176.870 -0.155 0.000 1.073 23 L CA 1.385 56.158 54.840 -0.111 0.000 0.748 23 L CB -0.560 41.451 42.059 -0.080 0.000 0.891 23 L HN 0.484 nan 8.230 nan 0.000 0.431 24 L N -0.322 120.795 121.223 -0.176 0.000 1.988 24 L HA -0.185 4.151 4.340 -0.008 0.000 0.207 24 L C 2.608 179.303 176.870 -0.292 0.000 1.071 24 L CA 1.821 56.551 54.840 -0.183 0.000 0.744 24 L CB -0.738 41.233 42.059 -0.147 0.000 0.893 24 L HN 0.148 nan 8.230 nan 0.000 0.433 25 E N -0.125 119.775 120.200 -0.500 0.000 2.097 25 E HA -0.245 4.101 4.350 -0.008 0.000 0.196 25 E C 2.339 178.515 176.600 -0.707 0.000 1.000 25 E CA 1.775 57.664 56.400 -0.852 0.000 0.804 25 E CB -0.516 28.069 29.700 -1.858 0.000 0.740 25 E HN 0.530 nan 8.360 nan 0.000 0.454 26 L N 1.133 122.046 121.223 -0.518 0.000 2.056 26 L HA -0.171 4.164 4.340 -0.008 0.000 0.207 26 L C 2.693 179.484 176.870 -0.131 0.000 1.078 26 L CA 1.376 56.086 54.840 -0.215 0.000 0.749 26 L CB -0.535 41.474 42.059 -0.083 0.000 0.901 26 L HN 0.146 nan 8.230 nan 0.000 0.433 27 S N 0.836 116.455 115.700 -0.135 0.000 2.383 27 S HA -0.263 4.202 4.470 -0.008 0.000 0.229 27 S C 1.872 176.432 174.600 -0.066 0.000 1.030 27 S CA 1.584 59.736 58.200 -0.079 0.000 1.002 27 S CB -0.430 62.728 63.200 -0.069 0.000 0.829 27 S HN 0.569 nan 8.310 nan 0.000 0.467 28 K N 0.840 121.182 120.400 -0.097 0.000 2.116 28 K HA 0.142 4.457 4.320 -0.008 0.000 0.203 28 K C 1.663 178.239 176.600 -0.040 0.000 1.052 28 K CA 0.634 56.881 56.287 -0.066 0.000 0.952 28 K CB -0.164 32.287 32.500 -0.081 0.000 0.729 28 K HN 0.086 nan 8.250 nan 0.000 0.446 29 K N 1.488 121.861 120.400 -0.045 0.000 2.525 29 K HA 0.019 4.335 4.320 -0.008 0.000 0.192 29 K C 1.784 178.398 176.600 0.023 0.000 1.029 29 K CA 0.352 56.647 56.287 0.013 0.000 1.029 29 K CB -0.031 32.514 32.500 0.075 0.000 0.814 29 K HN 0.303 nan 8.250 nan 0.000 0.503 30 R N 1.847 122.349 120.500 0.005 0.000 2.097 30 R HA -0.207 4.129 4.340 -0.008 0.000 0.236 30 R C 1.915 178.227 176.300 0.019 0.000 1.135 30 R CA 2.010 58.117 56.100 0.013 0.000 0.934 30 R CB -0.151 30.150 30.300 0.000 0.000 0.846 30 R HN 0.250 nan 8.270 nan 0.000 0.431 31 E N 0.035 120.243 120.200 0.013 0.000 2.114 31 E HA -0.249 4.096 4.350 -0.008 0.000 0.199 31 E C 1.659 178.273 176.600 0.023 0.000 1.008 31 E CA 1.716 58.125 56.400 0.015 0.000 0.810 31 E CB -0.121 29.584 29.700 0.010 0.000 0.739 31 E HN 0.355 nan 8.360 nan 0.000 0.456 32 S N -0.305 115.411 115.700 0.026 0.000 2.455 32 S HA -0.108 4.357 4.470 -0.008 0.000 0.199 32 S C 0.740 175.362 174.600 0.037 0.000 1.169 32 S CA 0.856 59.074 58.200 0.030 0.000 1.503 32 S CB -0.360 62.860 63.200 0.034 0.000 0.960 32 S HN 0.125 nan 8.310 nan 0.000 0.385 33 V N 4.876 124.815 119.914 0.042 0.000 2.954 33 V HA -0.050 4.065 4.120 -0.008 0.000 0.254 33 V C -1.188 174.939 176.094 0.055 0.000 0.947 33 V CA 0.485 62.814 62.300 0.048 0.000 1.154 33 V CB -0.971 30.885 31.823 0.054 0.000 0.870 33 V HN 0.630 nan 8.190 nan 0.000 0.470 34 P HA -0.131 nan 4.420 nan 0.000 0.222 34 P C 0.702 178.084 177.300 0.138 0.000 1.147 34 P CA 1.420 64.577 63.100 0.095 0.000 0.790 34 P CB 0.251 32.002 31.700 0.085 0.000 0.780 35 D N -1.194 119.257 120.400 0.085 0.000 2.424 35 D HA 0.001 4.637 4.640 -0.008 0.000 0.220 35 D C 1.584 177.848 176.300 -0.061 0.000 1.150 35 D CA -0.468 53.543 54.000 0.019 0.000 0.831 35 D CB -0.723 40.120 40.800 0.071 0.000 0.981 35 D HN 0.012 nan 8.370 nan 0.000 0.500 36 L N 1.266 122.475 121.223 -0.023 0.000 2.079 36 L HA -0.050 4.286 4.340 -0.008 0.000 0.210 36 L C 2.248 179.080 176.870 -0.064 0.000 1.081 36 L CA 1.911 56.749 54.840 -0.005 0.000 0.752 36 L CB -0.772 41.302 42.059 0.024 0.000 0.896 36 L HN 0.127 nan 8.230 nan 0.000 0.433 37 A N 0.759 123.471 122.820 -0.181 0.000 1.851 37 A HA -0.135 4.180 4.320 -0.008 0.000 0.216 37 A C 0.065 177.522 177.584 -0.212 0.000 1.195 37 A CA 2.090 54.001 52.037 -0.210 0.000 0.622 37 A CB -2.252 16.564 19.000 -0.306 0.000 0.831 37 A HN 0.509 nan 8.150 nan 0.000 0.444 38 P HA -0.168 nan 4.420 nan 0.000 0.218 38 P C 1.653 178.909 177.300 -0.074 0.000 1.149 38 P CA 1.459 64.401 63.100 -0.263 0.000 0.817 38 P CB -0.266 31.353 31.700 -0.136 0.000 0.785 39 M N -1.000 118.604 119.600 0.005 0.000 2.099 39 M HA -0.097 4.379 4.480 -0.008 0.000 0.262 39 M C 2.488 178.838 176.300 0.084 0.000 1.067 39 M CA 1.711 57.066 55.300 0.092 0.000 1.124 39 M CB -0.936 31.732 32.600 0.114 0.000 1.353 39 M HN -0.108 nan 8.290 nan 0.000 0.410 40 L N -0.929 120.330 121.223 0.059 0.000 1.994 40 L HA -0.245 4.091 4.340 -0.008 0.000 0.208 40 L C 2.552 179.460 176.870 0.063 0.000 1.071 40 L CA 1.492 56.372 54.840 0.066 0.000 0.745 40 L CB -0.810 41.292 42.059 0.072 0.000 0.892 40 L HN 0.565 nan 8.230 nan 0.000 0.431 41 W N 0.814 122.030 121.300 -0.140 0.000 2.333 41 W HA -0.230 4.425 4.660 -0.008 0.000 0.316 41 W C 2.546 178.999 176.519 -0.110 0.000 1.215 41 W CA 1.644 58.884 57.345 -0.174 0.000 1.278 41 W CB -0.347 28.927 29.460 -0.310 0.000 1.154 41 W HN 0.324 nan 8.180 nan 0.000 0.486 42 H N -0.127 119.036 119.070 0.154 0.000 2.559 42 H HA 0.014 4.565 4.556 -0.007 0.000 0.273 42 H C 0.925 176.257 175.328 0.006 0.000 1.000 42 H CA 0.971 57.058 56.048 0.064 0.000 1.195 42 H CB -0.495 29.334 29.762 0.111 0.000 1.368 42 H HN -0.153 nan 8.280 nan 0.000 0.592 43 S N 0.535 116.287 115.700 0.088 0.000 2.545 43 S HA 0.095 4.561 4.470 -0.008 0.000 0.275 43 S C -0.236 174.386 174.600 0.036 0.000 1.299 43 S CA -0.709 57.536 58.200 0.075 0.000 1.048 43 S CB 0.042 63.281 63.200 0.066 0.000 0.938 43 S HN 0.216 nan 8.310 nan 0.000 0.496 44 F N 5.058 124.977 119.950 -0.051 0.000 2.557 44 F HA 0.412 4.935 4.527 -0.007 0.000 0.384 44 F C 1.475 177.229 175.800 -0.076 0.000 1.057 44 F CA 1.093 59.051 58.000 -0.070 0.000 1.169 44 F CB -0.210 38.760 39.000 -0.050 0.000 1.070 44 F HN 0.893 nan 8.300 nan 0.000 0.554 45 G N 3.439 111.785 108.800 -0.757 0.000 2.189 45 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.267 45 G HA3 -0.396 3.559 3.960 -0.008 0.000 0.267 45 G C 0.997 175.719 174.900 -0.297 0.000 0.975 45 G CA 0.759 45.497 45.100 -0.604 0.000 0.644 45 G HN 0.721 nan 8.290 nan 0.000 0.537 46 T N 0.949 115.376 114.554 -0.212 0.000 2.737 46 T HA 0.028 4.374 4.350 -0.008 0.000 0.265 46 T C 2.449 177.052 174.700 -0.161 0.000 1.038 46 T CA 1.266 63.288 62.100 -0.130 0.000 1.144 46 T CB -0.087 68.743 68.868 -0.062 0.000 0.866 46 T HN 0.265 nan 8.240 nan 0.000 0.434 47 I N 1.826 122.251 120.570 -0.241 0.000 2.226 47 I HA -0.122 4.044 4.170 -0.008 0.000 0.245 47 I C 2.927 178.891 176.117 -0.255 0.000 1.100 47 I CA 1.129 62.281 61.300 -0.247 0.000 1.374 47 I CB -1.589 36.150 38.000 -0.435 0.000 1.057 47 I HN 0.181 nan 8.210 nan 0.000 0.413 48 A N 0.865 123.511 122.820 -0.289 0.000 1.940 48 A HA -0.146 4.170 4.320 -0.008 0.000 0.219 48 A C 2.568 180.028 177.584 -0.206 0.000 1.176 48 A CA 1.997 53.877 52.037 -0.261 0.000 0.631 48 A CB -0.708 18.133 19.000 -0.265 0.000 0.814 48 A HN 0.428 nan 8.150 nan 0.000 0.446 49 A N -0.229 122.487 122.820 -0.174 0.000 1.902 49 A HA -0.015 4.300 4.320 -0.008 0.000 0.217 49 A C 2.156 179.670 177.584 -0.117 0.000 1.181 49 A CA 1.449 53.412 52.037 -0.123 0.000 0.623 49 A CB -0.553 18.393 19.000 -0.090 0.000 0.818 49 A HN 0.484 nan 8.150 nan 0.000 0.443 50 L N -0.730 120.420 121.223 -0.123 0.000 2.056 50 L HA -0.148 4.188 4.340 -0.008 0.000 0.207 50 L C 2.481 179.258 176.870 -0.154 0.000 1.078 50 L CA 1.014 55.791 54.840 -0.105 0.000 0.749 50 L CB -0.599 41.417 42.059 -0.070 0.000 0.901 50 L HN 0.348 nan 8.230 nan 0.000 0.433 51 L N -0.692 120.382 121.223 -0.248 0.000 2.201 51 L HA -0.203 4.132 4.340 -0.008 0.000 0.212 51 L C 2.611 179.316 176.870 -0.275 0.000 1.105 51 L CA 0.783 55.388 54.840 -0.392 0.000 0.775 51 L CB -0.368 41.292 42.059 -0.665 0.000 0.913 51 L HN 0.296 nan 8.230 nan 0.000 0.440 52 Q N 0.064 119.749 119.800 -0.193 0.000 2.084 52 Q HA -0.212 4.124 4.340 -0.008 0.000 0.202 52 Q C 2.187 178.116 176.000 -0.119 0.000 0.978 52 Q CA 1.429 57.153 55.803 -0.132 0.000 0.844 52 Q CB 0.114 28.791 28.738 -0.102 0.000 0.898 52 Q HN 0.302 nan 8.270 nan 0.000 0.426 53 E N 0.000 120.136 120.200 -0.107 0.000 2.110 53 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 53 E C 2.010 178.564 176.600 -0.077 0.000 0.988 53 E CA 1.028 57.379 56.400 -0.082 0.000 0.804 53 E CB -0.172 29.486 29.700 -0.068 0.000 0.745 53 E HN 0.491 nan 8.360 nan 0.000 0.458 54 I N 0.365 120.881 120.570 -0.090 0.000 2.163 54 I HA -0.227 3.938 4.170 -0.008 0.000 0.240 54 I C 2.416 178.317 176.117 -0.360 0.000 1.081 54 I CA 0.747 62.020 61.300 -0.044 0.000 1.353 54 I CB -0.271 37.693 38.000 -0.059 0.000 1.054 54 I HN -0.069 nan 8.210 nan 0.000 0.407 55 V N 1.186 120.813 119.914 -0.480 0.000 2.490 55 V HA -0.284 3.832 4.120 -0.008 0.000 0.250 55 V C 1.932 177.802 176.094 -0.372 0.000 1.061 55 V CA 2.030 63.908 62.300 -0.704 0.000 1.064 55 V CB -1.053 30.652 31.823 -0.196 0.000 0.670 55 V HN 0.476 nan 8.190 nan 0.000 0.461 56 N N 0.485 119.079 118.700 -0.177 0.000 2.205 56 N HA -0.148 4.588 4.740 -0.008 0.000 0.186 56 N C 1.642 177.143 175.510 -0.015 0.000 1.015 56 N CA 1.665 54.677 53.050 -0.064 0.000 0.862 56 N CB -0.168 38.291 38.487 -0.046 0.000 0.986 56 N HN 0.692 nan 8.380 nan 0.000 0.429 57 I N -3.157 117.404 120.570 -0.015 0.000 3.883 57 I HA 0.075 4.240 4.170 -0.008 0.000 0.326 57 I C 0.913 177.176 176.117 0.243 0.000 1.283 57 I CA -0.094 61.253 61.300 0.079 0.000 1.161 57 I CB -0.170 37.850 38.000 0.034 0.000 1.012 57 I HN -0.105 nan 8.210 nan 0.000 0.421 58 Y N 2.947 123.367 120.300 0.199 0.000 2.139 58 Y HA -0.085 4.462 4.550 -0.005 0.000 0.282 58 Y C 0.019 176.012 175.900 0.155 0.000 1.179 58 Y CA 1.246 59.461 58.100 0.192 0.000 1.161 58 Y CB -2.323 36.204 38.460 0.112 0.000 0.970 58 Y HN 0.333 nan 8.280 nan 0.000 0.511 59 P HA -0.041 nan 4.420 nan 0.000 0.221 59 P C 1.343 178.749 177.300 0.177 0.000 1.150 59 P CA 1.409 64.622 63.100 0.188 0.000 0.800 59 P CB 0.101 31.883 31.700 0.138 0.000 0.787 60 S N -0.598 115.209 115.700 0.179 0.000 2.527 60 S HA 0.032 4.498 4.470 -0.008 0.000 0.222 60 S C 1.701 176.450 174.600 0.248 0.000 0.985 60 S CA 0.201 58.498 58.200 0.161 0.000 0.921 60 S CB -0.661 62.591 63.200 0.087 0.000 0.772 60 S HN 0.024 nan 8.310 nan 0.000 0.529 61 I N 1.951 122.707 120.570 0.311 0.000 2.761 61 I HA 0.124 4.289 4.170 -0.008 0.000 0.261 61 I C 0.492 176.868 176.117 0.431 0.000 1.198 61 I CA 0.624 62.209 61.300 0.474 0.000 1.482 61 I CB 0.003 38.305 38.000 0.502 0.000 1.100 61 I HN 0.162 nan 8.210 nan 0.000 0.445 62 N N -0.054 118.808 118.700 0.269 0.000 3.063 62 N HA 0.166 4.901 4.740 -0.008 0.000 0.242 62 N C -2.831 172.752 175.510 0.123 0.000 1.146 62 N CA -1.040 52.108 53.050 0.164 0.000 0.974 62 N CB 1.005 39.573 38.487 0.135 0.000 1.584 62 N HN -0.283 nan 8.380 nan 0.000 0.636 63 P HA 0.142 nan 4.420 nan 0.000 0.263 63 P C -2.532 174.854 177.300 0.143 0.000 1.175 63 P CA -0.462 62.692 63.100 0.089 0.000 0.761 63 P CB 0.092 31.835 31.700 0.072 0.000 0.794 64 P HA 0.003 nan 4.420 nan 0.000 0.266 64 P C 0.057 177.541 177.300 0.306 0.000 1.419 64 P CA 0.224 63.447 63.100 0.204 0.000 1.112 64 P CB -0.171 31.380 31.700 -0.248 0.000 1.438 65 T N -0.304 114.451 114.554 0.335 0.000 3.170 65 T HA 0.142 4.488 4.350 -0.008 0.000 0.288 65 T C 0.441 175.236 174.700 0.157 0.000 0.992 65 T CA -0.454 61.775 62.100 0.215 0.000 0.909 65 T CB -0.344 68.605 68.868 0.134 0.000 1.133 65 T HN 0.056 nan 8.240 nan 0.000 0.530 66 L N 4.740 126.036 121.223 0.122 0.000 2.584 66 L HA 0.322 4.658 4.340 -0.008 0.000 0.272 66 L C 0.768 177.579 176.870 -0.099 0.000 1.195 66 L CA 0.579 55.326 54.840 -0.156 0.000 0.920 66 L CB 0.235 41.874 42.059 -0.700 0.000 1.173 66 L HN 0.516 nan 8.230 nan 0.000 0.489 67 T N 1.896 116.421 114.554 -0.049 0.000 2.847 67 T HA 0.544 4.890 4.350 -0.008 0.000 0.279 67 T C 1.274 175.960 174.700 -0.024 0.000 0.984 67 T CA -0.264 61.834 62.100 -0.003 0.000 0.988 67 T CB 1.200 70.093 68.868 0.041 0.000 1.040 67 T HN 0.707 nan 8.240 nan 0.000 0.528 68 A N 0.248 123.077 122.820 0.015 0.000 1.908 68 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 68 A C 2.225 179.827 177.584 0.030 0.000 1.181 68 A CA 2.277 54.322 52.037 0.013 0.000 0.627 68 A CB -1.618 17.393 19.000 0.018 0.000 0.818 68 A HN 1.104 nan 8.150 nan 0.000 0.445 69 H N -0.253 118.798 119.070 -0.030 0.000 2.353 69 H HA -0.116 4.436 4.556 -0.007 0.000 0.300 69 H C 2.155 177.462 175.328 -0.034 0.000 1.090 69 H CA 2.260 58.291 56.048 -0.027 0.000 1.327 69 H CB -0.218 29.530 29.762 -0.023 0.000 1.383 69 H HN 0.606 nan 8.280 nan 0.000 0.508 70 Q N -0.646 119.083 119.800 -0.119 0.000 2.050 70 Q HA -0.169 4.166 4.340 -0.008 0.000 0.202 70 Q C 2.606 178.480 176.000 -0.211 0.000 0.980 70 Q CA 1.626 57.320 55.803 -0.181 0.000 0.840 70 Q CB -0.234 28.439 28.738 -0.107 0.000 0.898 70 Q HN 0.391 nan 8.270 nan 0.000 0.424 71 S N 0.533 116.127 115.700 -0.178 0.000 2.370 71 S HA -0.186 4.280 4.470 -0.008 0.000 0.226 71 S C 1.546 176.104 174.600 -0.071 0.000 1.033 71 S CA 1.633 59.731 58.200 -0.170 0.000 1.011 71 S CB -0.250 62.888 63.200 -0.104 0.000 0.852 71 S HN 0.379 nan 8.310 nan 0.000 0.457 72 N N 0.264 118.958 118.700 -0.011 0.000 2.084 72 N HA -0.119 4.617 4.740 -0.008 0.000 0.190 72 N C 2.133 177.609 175.510 -0.056 0.000 1.030 72 N CA 1.198 54.287 53.050 0.065 0.000 0.849 72 N CB -0.171 38.320 38.487 0.007 0.000 1.012 72 N HN 0.378 nan 8.380 nan 0.000 0.423 73 R N 1.114 121.497 120.500 -0.196 0.000 2.066 73 R HA -0.079 4.257 4.340 -0.008 0.000 0.232 73 R C 2.219 178.436 176.300 -0.139 0.000 1.131 73 R CA 1.022 57.006 56.100 -0.192 0.000 0.955 73 R CB -0.555 29.569 30.300 -0.293 0.000 0.851 73 R HN 0.089 nan 8.270 nan 0.000 0.432 74 V N 0.424 120.245 119.914 -0.156 0.000 2.407 74 V HA -0.255 3.861 4.120 -0.008 0.000 0.248 74 V C 2.076 178.094 176.094 -0.127 0.000 1.055 74 V CA 2.078 64.300 62.300 -0.130 0.000 1.049 74 V CB -0.333 31.387 31.823 -0.172 0.000 0.662 74 V HN 0.634 nan 8.190 nan 0.000 0.455 75 C N 0.582 119.776 119.300 -0.177 0.000 2.432 75 C HA -0.097 4.358 4.460 -0.008 0.000 0.280 75 C C 2.383 177.303 174.990 -0.116 0.000 1.353 75 C CA 1.464 60.347 59.018 -0.225 0.000 1.766 75 C CB -2.082 25.378 27.740 -0.465 0.000 1.924 75 C HN 0.731 nan 8.230 nan 0.000 0.509 76 N N 1.037 119.694 118.700 -0.072 0.000 2.106 76 N HA -0.109 4.626 4.740 -0.008 0.000 0.188 76 N C 1.958 177.439 175.510 -0.048 0.000 1.029 76 N CA 1.296 54.315 53.050 -0.051 0.000 0.848 76 N CB -0.189 38.261 38.487 -0.062 0.000 1.007 76 N HN 0.504 nan 8.380 nan 0.000 0.423 77 A N 1.385 124.176 122.820 -0.048 0.000 1.902 77 A HA -0.103 4.212 4.320 -0.008 0.000 0.217 77 A C 2.141 179.725 177.584 0.001 0.000 1.181 77 A CA 1.067 53.088 52.037 -0.027 0.000 0.623 77 A CB -0.798 18.183 19.000 -0.032 0.000 0.818 77 A HN 0.192 nan 8.150 nan 0.000 0.443 78 L N -0.858 120.366 121.223 0.001 0.000 2.131 78 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 78 L C 3.043 179.924 176.870 0.017 0.000 1.092 78 L CA 0.971 55.832 54.840 0.035 0.000 0.759 78 L CB -0.478 41.592 42.059 0.018 0.000 0.903 78 L HN 0.469 nan 8.230 nan 0.000 0.435 79 A N -0.087 122.724 122.820 -0.016 0.000 1.969 79 A HA -0.118 4.197 4.320 -0.008 0.000 0.218 79 A C 2.207 179.787 177.584 -0.005 0.000 1.169 79 A CA 1.147 53.175 52.037 -0.015 0.000 0.635 79 A CB -0.479 18.509 19.000 -0.020 0.000 0.810 79 A HN 0.372 nan 8.150 nan 0.000 0.445 80 L N -0.791 120.434 121.223 0.002 0.000 2.156 80 L HA -0.084 4.251 4.340 -0.008 0.000 0.208 80 L C 2.390 179.282 176.870 0.037 0.000 1.095 80 L CA 0.673 55.521 54.840 0.013 0.000 0.770 80 L CB -0.461 41.606 42.059 0.013 0.000 0.914 80 L HN 0.360 nan 8.230 nan 0.000 0.439 81 L N -0.508 120.755 121.223 0.067 0.000 2.156 81 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 81 L C 2.670 179.535 176.870 -0.008 0.000 1.095 81 L CA 1.004 55.931 54.840 0.144 0.000 0.770 81 L CB -0.395 41.813 42.059 0.248 0.000 0.914 81 L HN 0.376 nan 8.230 nan 0.000 0.439 82 Q N -0.432 119.352 119.800 -0.028 0.000 2.124 82 Q HA -0.271 4.064 4.340 -0.008 0.000 0.202 82 Q C 2.543 178.460 176.000 -0.138 0.000 0.977 82 Q CA 2.029 57.773 55.803 -0.099 0.000 0.850 82 Q CB -0.220 28.494 28.738 -0.040 0.000 0.901 82 Q HN 0.612 nan 8.270 nan 0.000 0.429 83 C N -0.402 118.854 119.300 -0.074 0.000 2.413 83 C HA -0.111 4.345 4.460 -0.008 0.000 0.276 83 C C 2.543 177.478 174.990 -0.092 0.000 1.236 83 C CA 1.169 60.155 59.018 -0.054 0.000 1.735 83 C CB -0.968 26.761 27.740 -0.019 0.000 2.031 83 C HN 0.498 nan 8.230 nan 0.000 0.474 84 V N 1.466 121.313 119.914 -0.112 0.000 2.626 84 V HA -0.080 4.035 4.120 -0.008 0.000 0.252 84 V C 2.843 178.684 176.094 -0.423 0.000 1.067 84 V CA 1.963 64.175 62.300 -0.147 0.000 1.081 84 V CB -1.173 30.697 31.823 0.078 0.000 0.686 84 V HN 0.715 nan 8.190 nan 0.000 0.468 85 A N 0.435 122.819 122.820 -0.728 0.000 2.014 85 A HA -0.093 4.222 4.320 -0.008 0.000 0.218 85 A C 2.317 179.636 177.584 -0.441 0.000 1.163 85 A CA 1.653 53.082 52.037 -1.012 0.000 0.652 85 A CB -0.302 18.014 19.000 -1.140 0.000 0.808 85 A HN 0.661 nan 8.150 nan 0.000 0.449 86 S N -1.851 113.697 115.700 -0.252 0.000 2.540 86 S HA 0.148 4.613 4.470 -0.008 0.000 0.218 86 S C 0.431 174.981 174.600 -0.084 0.000 0.977 86 S CA -0.261 57.858 58.200 -0.136 0.000 0.918 86 S CB -0.516 62.632 63.200 -0.087 0.000 0.806 86 S HN 0.597 nan 8.310 nan 0.000 0.496 87 H N 4.375 123.348 119.070 -0.162 0.000 2.767 87 H HA 0.276 4.827 4.556 -0.008 0.000 0.316 87 H C -1.303 173.951 175.328 -0.124 0.000 1.059 87 H CA -1.320 54.657 56.048 -0.119 0.000 1.461 87 H CB 1.157 30.851 29.762 -0.113 0.000 1.475 87 H HN -0.023 nan 8.280 nan 0.000 0.531 88 P HA -0.244 nan 4.420 nan 0.000 0.217 88 P C 0.976 178.234 177.300 -0.070 0.000 1.148 88 P CA 1.538 64.531 63.100 -0.177 0.000 0.828 88 P CB 0.335 31.905 31.700 -0.216 0.000 0.783 89 E N 0.197 120.437 120.200 0.066 0.000 2.371 89 E HA -0.058 4.287 4.350 -0.008 0.000 0.194 89 E C 1.145 177.738 176.600 -0.011 0.000 1.012 89 E CA 1.314 57.789 56.400 0.124 0.000 0.860 89 E CB -0.050 29.815 29.700 0.274 0.000 0.811 89 E HN 0.296 nan 8.360 nan 0.000 0.502 90 T N -2.752 111.753 114.554 -0.081 0.000 2.958 90 T HA 0.165 4.511 4.350 -0.008 0.000 0.256 90 T C 1.691 176.159 174.700 -0.387 0.000 0.983 90 T CA -0.221 61.645 62.100 -0.391 0.000 0.924 90 T CB 0.023 68.628 68.868 -0.438 0.000 1.136 90 T HN 0.007 nan 8.240 nan 0.000 0.506 91 R N 1.948 122.316 120.500 -0.219 0.000 2.115 91 R HA -0.145 4.191 4.340 -0.008 0.000 0.239 91 R C 2.181 178.398 176.300 -0.138 0.000 1.133 91 R CA 2.289 58.278 56.100 -0.186 0.000 0.935 91 R CB -0.731 29.488 30.300 -0.136 0.000 0.853 91 R HN 0.369 nan 8.270 nan 0.000 0.433 92 S N 0.202 115.822 115.700 -0.134 0.000 2.368 92 S HA -0.111 4.355 4.470 -0.008 0.000 0.225 92 S C 1.971 176.486 174.600 -0.141 0.000 1.030 92 S CA 1.154 59.290 58.200 -0.108 0.000 0.999 92 S CB -0.205 62.949 63.200 -0.077 0.000 0.844 92 S HN 0.601 nan 8.310 nan 0.000 0.459 93 A N 0.805 123.488 122.820 -0.228 0.000 1.930 93 A HA -0.006 4.309 4.320 -0.008 0.000 0.217 93 A C 1.854 179.257 177.584 -0.301 0.000 1.175 93 A CA 1.086 52.976 52.037 -0.245 0.000 0.627 93 A CB -0.842 17.954 19.000 -0.339 0.000 0.815 93 A HN 0.498 nan 8.150 nan 0.000 0.443 94 F N 0.106 119.684 119.950 -0.620 0.000 2.154 94 F HA -0.195 4.327 4.527 -0.008 0.000 0.301 94 F C 1.793 177.437 175.800 -0.261 0.000 1.087 94 F CA 1.831 59.563 58.000 -0.446 0.000 1.274 94 F CB -0.110 38.657 39.000 -0.388 0.000 1.009 94 F HN 0.227 nan 8.300 nan 0.000 0.485 95 L N 0.322 121.471 121.223 -0.124 0.000 2.109 95 L HA 0.068 4.403 4.340 -0.008 0.000 0.207 95 L C 2.449 179.084 176.870 -0.392 0.000 1.086 95 L CA 1.759 56.419 54.840 -0.300 0.000 0.760 95 L CB -1.153 40.778 42.059 -0.213 0.000 0.910 95 L HN 0.129 nan 8.230 nan 0.000 0.437 96 A N -0.353 122.291 122.820 -0.293 0.000 1.933 96 A HA -0.083 4.232 4.320 -0.008 0.000 0.218 96 A C 2.290 179.521 177.584 -0.588 0.000 1.175 96 A CA 1.451 53.274 52.037 -0.357 0.000 0.628 96 A CB -1.063 17.844 19.000 -0.155 0.000 0.814 96 A HN 0.496 nan 8.150 nan 0.000 0.444 97 A N -1.550 121.072 122.820 -0.330 0.000 2.239 97 A HA 0.073 4.388 4.320 -0.008 0.000 0.209 97 A C 0.760 178.215 177.584 -0.216 0.000 1.171 97 A CA 0.731 52.638 52.037 -0.216 0.000 0.768 97 A CB -0.827 18.180 19.000 0.011 0.000 0.790 97 A HN 0.640 nan 8.150 nan 0.000 0.478 98 H N -1.222 117.751 119.070 -0.161 0.000 2.684 98 H HA -0.179 4.374 4.556 -0.005 0.000 0.309 98 H C 1.136 176.419 175.328 -0.074 0.000 1.102 98 H CA 0.951 56.928 56.048 -0.118 0.000 1.147 98 H CB -1.762 28.061 29.762 0.101 0.000 1.391 98 H HN 0.483 nan 8.280 nan 0.000 0.398 99 I N 0.487 120.936 120.570 -0.202 0.000 2.264 99 I HA -0.166 3.999 4.170 -0.008 0.000 0.248 99 I C -0.173 175.964 176.117 0.033 0.000 1.111 99 I CA 1.161 62.373 61.300 -0.147 0.000 1.382 99 I CB -2.178 35.362 38.000 -0.765 0.000 1.060 99 I HN 0.272 nan 8.210 nan 0.000 0.418 100 P HA -0.168 nan 4.420 nan 0.000 0.220 100 P C 1.985 179.267 177.300 -0.029 0.000 1.144 100 P CA 1.010 64.222 63.100 0.186 0.000 0.800 100 P CB -0.060 31.848 31.700 0.347 0.000 0.772 101 L N -1.781 119.338 121.223 -0.174 0.000 2.353 101 L HA -0.029 4.307 4.340 -0.008 0.000 0.220 101 L C 2.170 178.821 176.870 -0.365 0.000 1.133 101 L CA 1.379 55.872 54.840 -0.578 0.000 0.798 101 L CB -1.617 40.205 42.059 -0.396 0.000 0.922 101 L HN -0.144 nan 8.230 nan 0.000 0.445 102 F N -2.041 117.826 119.950 -0.139 0.000 2.558 102 F HA -0.087 4.437 4.527 -0.005 0.000 0.298 102 F C 1.836 177.565 175.800 -0.119 0.000 1.119 102 F CA 0.346 58.309 58.000 -0.062 0.000 1.451 102 F CB -0.087 38.888 39.000 -0.042 0.000 1.091 102 F HN 0.004 nan 8.300 nan 0.000 0.563 103 L N -1.868 119.445 121.223 0.149 0.000 2.477 103 L HA -0.025 4.310 4.340 -0.008 0.000 0.220 103 L C 1.859 178.907 176.870 0.296 0.000 1.106 103 L CA 0.885 55.833 54.840 0.180 0.000 0.851 103 L CB -1.246 41.029 42.059 0.361 0.000 0.994 103 L HN 0.194 nan 8.230 nan 0.000 0.462 104 Y N 0.937 121.250 120.300 0.022 0.000 2.128 104 Y HA -0.213 4.331 4.550 -0.009 0.000 0.284 104 Y C -0.020 175.904 175.900 0.040 0.000 1.154 104 Y CA 0.784 58.905 58.100 0.035 0.000 1.149 104 Y CB -1.559 36.891 38.460 -0.017 0.000 0.976 104 Y HN 0.252 nan 8.280 nan 0.000 0.505 105 P HA -0.226 nan 4.420 nan 0.000 0.218 105 P C 1.183 178.676 177.300 0.322 0.000 1.148 105 P CA 1.661 64.795 63.100 0.057 0.000 0.822 105 P CB -0.410 31.134 31.700 -0.260 0.000 0.784 106 F N -0.302 119.803 119.950 0.258 0.000 2.113 106 F HA -0.103 4.420 4.527 -0.008 0.000 0.297 106 F C 2.500 178.422 175.800 0.203 0.000 1.103 106 F CA 0.387 58.532 58.000 0.242 0.000 1.248 106 F CB -0.761 38.367 39.000 0.214 0.000 0.999 106 F HN -0.243 nan 8.300 nan 0.000 0.475 107 L N -0.627 120.820 121.223 0.372 0.000 2.265 107 L HA -0.241 4.094 4.340 -0.008 0.000 0.215 107 L C 2.152 179.113 176.870 0.153 0.000 1.117 107 L CA 1.131 56.094 54.840 0.205 0.000 0.782 107 L CB -0.738 41.380 42.059 0.098 0.000 0.914 107 L HN 0.218 nan 8.230 nan 0.000 0.441 108 H N 0.034 119.172 119.070 0.114 0.000 2.502 108 H HA -0.027 4.523 4.556 -0.011 0.000 0.283 108 H C 1.234 176.606 175.328 0.074 0.000 1.015 108 H CA 0.575 56.662 56.048 0.066 0.000 1.298 108 H CB 0.078 29.870 29.762 0.050 0.000 1.411 108 H HN 0.293 nan 8.280 nan 0.000 0.556 109 T N -1.232 113.430 114.554 0.180 0.000 2.906 109 T HA 0.084 4.429 4.350 -0.008 0.000 0.320 109 T C 1.369 176.044 174.700 -0.042 0.000 1.088 109 T CA 0.278 62.437 62.100 0.100 0.000 1.120 109 T CB 1.340 70.374 68.868 0.276 0.000 1.000 109 T HN 0.226 nan 8.240 nan 0.000 0.550 110 V N -1.335 118.495 119.914 -0.139 0.000 3.451 110 V HA 0.371 4.486 4.120 -0.008 0.000 0.288 110 V C 1.012 177.002 176.094 -0.173 0.000 1.502 110 V CA 0.013 62.231 62.300 -0.136 0.000 1.026 110 V CB -0.334 31.409 31.823 -0.133 0.000 0.840 110 V HN 1.027 nan 8.190 nan 0.000 0.437 111 S N 1.148 116.639 115.700 -0.349 0.000 2.558 111 S HA 0.108 4.574 4.470 -0.008 0.000 0.287 111 S C 0.946 175.456 174.600 -0.150 0.000 1.321 111 S CA 0.423 58.387 58.200 -0.392 0.000 1.048 111 S CB 1.092 63.706 63.200 -0.977 0.000 0.844 111 S HN 0.532 nan 8.310 nan 0.000 0.512 112 K N 1.587 121.947 120.400 -0.067 0.000 2.356 112 K HA 0.126 4.442 4.320 -0.008 0.000 0.195 112 K C 0.860 177.504 176.600 0.073 0.000 1.037 112 K CA 0.545 56.840 56.287 0.013 0.000 1.014 112 K CB -0.308 32.194 32.500 0.003 0.000 0.815 112 K HN 0.888 nan 8.250 nan 0.000 0.507 113 T N -1.119 113.501 114.554 0.111 0.000 2.908 113 T HA -0.021 4.325 4.350 -0.008 0.000 0.325 113 T C 1.121 175.922 174.700 0.168 0.000 1.092 113 T CA -0.119 62.072 62.100 0.151 0.000 1.125 113 T CB 0.780 69.779 68.868 0.219 0.000 1.016 113 T HN -0.025 nan 8.240 nan 0.000 0.550 114 R N 2.181 122.748 120.500 0.111 0.000 2.120 114 R HA 0.060 4.395 4.340 -0.008 0.000 0.234 114 R C -0.658 175.712 176.300 0.117 0.000 1.123 114 R CA 1.265 57.421 56.100 0.093 0.000 0.975 114 R CB -1.714 28.607 30.300 0.034 0.000 0.866 114 R HN 0.583 nan 8.270 nan 0.000 0.446 115 P HA -0.131 nan 4.420 nan 0.000 0.215 115 P C 0.741 178.024 177.300 -0.030 0.000 1.153 115 P CA 1.293 64.405 63.100 0.021 0.000 0.853 115 P CB -0.005 31.659 31.700 -0.060 0.000 0.788 116 F N -0.570 119.401 119.950 0.035 0.000 2.163 116 F HA -0.111 4.412 4.527 -0.007 0.000 0.297 116 F C 2.451 178.268 175.800 0.029 0.000 1.094 116 F CA 1.191 59.200 58.000 0.015 0.000 1.290 116 F CB -0.657 38.356 39.000 0.022 0.000 1.017 116 F HN -0.104 nan 8.300 nan 0.000 0.483 117 E N -0.445 119.898 120.200 0.237 0.000 2.110 117 E HA -0.258 4.087 4.350 -0.008 0.000 0.193 117 E C 1.992 178.691 176.600 0.165 0.000 0.988 117 E CA 1.231 57.732 56.400 0.168 0.000 0.804 117 E CB -0.569 29.212 29.700 0.136 0.000 0.745 117 E HN 0.462 nan 8.360 nan 0.000 0.458 118 Y N 0.166 120.473 120.300 0.013 0.000 2.242 118 Y HA -0.081 4.465 4.550 -0.007 0.000 0.291 118 Y C 1.926 177.800 175.900 -0.042 0.000 1.137 118 Y CA 1.355 59.443 58.100 -0.019 0.000 1.181 118 Y CB -0.558 37.877 38.460 -0.042 0.000 0.989 118 Y HN 0.205 nan 8.280 nan 0.000 0.527 119 L N 0.580 121.716 121.223 -0.145 0.000 2.017 119 L HA -0.157 4.179 4.340 -0.008 0.000 0.208 119 L C 2.516 179.297 176.870 -0.147 0.000 1.073 119 L CA 1.941 56.602 54.840 -0.299 0.000 0.745 119 L CB -0.752 41.084 42.059 -0.372 0.000 0.894 119 L HN 0.095 nan 8.230 nan 0.000 0.432 120 R N -1.228 119.270 120.500 -0.004 0.000 2.075 120 R HA -0.136 4.199 4.340 -0.008 0.000 0.232 120 R C 2.195 178.524 176.300 0.049 0.000 1.126 120 R CA 1.594 57.739 56.100 0.074 0.000 0.963 120 R CB -0.510 29.856 30.300 0.110 0.000 0.858 120 R HN 0.382 nan 8.270 nan 0.000 0.435 121 L N 0.232 121.472 121.223 0.028 0.000 2.017 121 L HA -0.145 4.191 4.340 -0.008 0.000 0.208 121 L C 1.760 178.624 176.870 -0.008 0.000 1.073 121 L CA 2.037 56.896 54.840 0.032 0.000 0.745 121 L CB -0.722 41.379 42.059 0.070 0.000 0.894 121 L HN 0.161 nan 8.230 nan 0.000 0.432 122 T N -1.266 113.222 114.554 -0.111 0.000 2.821 122 T HA -0.115 4.231 4.350 -0.008 0.000 0.267 122 T C 1.980 176.669 174.700 -0.018 0.000 1.046 122 T CA 1.442 63.462 62.100 -0.134 0.000 1.139 122 T CB -0.282 68.380 68.868 -0.343 0.000 0.871 122 T HN 0.363 nan 8.240 nan 0.000 0.454 123 S N 1.405 117.127 115.700 0.037 0.000 2.368 123 S HA 0.076 4.542 4.470 -0.008 0.000 0.224 123 S C 1.998 176.686 174.600 0.147 0.000 1.029 123 S CA 0.768 59.063 58.200 0.158 0.000 0.988 123 S CB -0.420 62.936 63.200 0.261 0.000 0.838 123 S HN 0.364 nan 8.310 nan 0.000 0.462 124 L N 1.022 122.309 121.223 0.107 0.000 2.201 124 L HA -0.046 4.289 4.340 -0.008 0.000 0.212 124 L C 2.647 179.574 176.870 0.095 0.000 1.105 124 L CA 0.985 55.886 54.840 0.102 0.000 0.775 124 L CB -0.877 41.230 42.059 0.080 0.000 0.913 124 L HN 0.413 nan 8.230 nan 0.000 0.440 125 G N -0.568 108.272 108.800 0.066 0.000 2.422 125 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.218 125 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.218 125 G C 1.578 176.509 174.900 0.051 0.000 1.140 125 G CA 0.759 45.887 45.100 0.046 0.000 0.775 125 G HN 0.186 nan 8.290 nan 0.000 0.545 126 V N 1.664 121.623 119.914 0.074 0.000 2.307 126 V HA -0.137 3.979 4.120 -0.008 0.000 0.245 126 V C 2.796 178.943 176.094 0.088 0.000 1.045 126 V CA 1.158 63.500 62.300 0.070 0.000 1.024 126 V CB -0.334 31.584 31.823 0.159 0.000 0.651 126 V HN 0.266 nan 8.190 nan 0.000 0.449 127 I N 1.249 121.910 120.570 0.152 0.000 2.179 127 I HA -0.163 4.002 4.170 -0.008 0.000 0.242 127 I C 2.683 178.879 176.117 0.132 0.000 1.088 127 I CA 2.070 63.471 61.300 0.169 0.000 1.357 127 I CB -2.043 36.067 38.000 0.184 0.000 1.051 127 I HN 0.393 nan 8.210 nan 0.000 0.409 128 G N 0.651 109.541 108.800 0.149 0.000 2.442 128 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.219 128 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.219 128 G C 1.812 176.835 174.900 0.204 0.000 1.141 128 G CA 0.955 46.201 45.100 0.243 0.000 0.763 128 G HN 0.505 nan 8.290 nan 0.000 0.554 129 A N 0.088 122.960 122.820 0.086 0.000 2.014 129 A HA 0.252 4.568 4.320 -0.008 0.000 0.218 129 A C 2.298 179.873 177.584 -0.014 0.000 1.163 129 A CA 0.853 52.902 52.037 0.021 0.000 0.652 129 A CB -0.259 18.712 19.000 -0.048 0.000 0.808 129 A HN 0.365 nan 8.150 nan 0.000 0.449 130 L N 0.244 121.459 121.223 -0.012 0.000 2.056 130 L HA -0.104 4.231 4.340 -0.008 0.000 0.207 130 L C 2.157 179.032 176.870 0.009 0.000 1.078 130 L CA 1.884 56.709 54.840 -0.024 0.000 0.749 130 L CB -0.060 42.030 42.059 0.051 0.000 0.901 130 L HN 0.419 nan 8.230 nan 0.000 0.433 131 V N -4.117 115.818 119.914 0.035 0.000 3.577 131 V HA -0.016 4.099 4.120 -0.008 0.000 0.294 131 V C 1.957 178.055 176.094 0.007 0.000 1.317 131 V CA 0.377 62.676 62.300 -0.001 0.000 1.169 131 V CB -0.370 31.419 31.823 -0.057 0.000 1.011 131 V HN 0.346 nan 8.190 nan 0.000 0.426 132 K N 2.039 122.482 120.400 0.072 0.000 2.211 132 K HA -0.124 4.192 4.320 -0.008 0.000 0.203 132 K C 1.793 178.428 176.600 0.059 0.000 1.050 132 K CA 1.901 58.262 56.287 0.123 0.000 0.945 132 K CB -0.093 32.475 32.500 0.114 0.000 0.732 132 K HN 0.749 nan 8.250 nan 0.000 0.451 133 T N -2.148 112.415 114.554 0.015 0.000 3.069 133 T HA 0.097 4.443 4.350 -0.008 0.000 0.252 133 T C -0.269 174.427 174.700 -0.007 0.000 1.053 133 T CA 0.151 62.252 62.100 0.001 0.000 0.964 133 T CB 0.040 68.898 68.868 -0.017 0.000 1.005 133 T HN 0.202 nan 8.240 nan 0.000 0.532 134 D N 0.639 121.030 120.400 -0.016 0.000 2.945 134 D HA -0.141 4.494 4.640 -0.008 0.000 0.225 134 D C -0.189 176.102 176.300 -0.015 0.000 1.158 134 D CA 0.695 54.681 54.000 -0.024 0.000 0.805 134 D CB -1.985 38.802 40.800 -0.022 0.000 1.098 134 D HN 0.659 nan 8.370 nan 0.000 0.426 135 E N 0.019 120.212 120.200 -0.011 0.000 2.417 135 E HA -0.001 4.345 4.350 -0.008 0.000 0.261 135 E C 1.369 177.970 176.600 0.003 0.000 1.000 135 E CA 0.004 56.401 56.400 -0.006 0.000 0.919 135 E CB 0.760 30.455 29.700 -0.008 0.000 0.955 135 E HN 0.102 nan 8.360 nan 0.000 0.455 136 Q N 2.869 122.671 119.800 0.004 0.000 2.112 136 Q HA -0.266 4.069 4.340 -0.008 0.000 0.206 136 Q C 1.578 177.592 176.000 0.024 0.000 0.987 136 Q CA 1.713 57.521 55.803 0.008 0.000 0.858 136 Q CB 0.037 28.779 28.738 0.007 0.000 0.905 136 Q HN 0.479 nan 8.270 nan 0.000 0.420 137 E N -0.560 119.659 120.200 0.031 0.000 2.153 137 E HA -0.120 4.225 4.350 -0.008 0.000 0.194 137 E C 1.925 178.585 176.600 0.100 0.000 0.988 137 E CA 1.260 57.696 56.400 0.059 0.000 0.811 137 E CB -0.202 29.526 29.700 0.046 0.000 0.746 137 E HN 0.443 nan 8.360 nan 0.000 0.466 138 V N -1.078 118.881 119.914 0.074 0.000 2.453 138 V HA -0.154 3.961 4.120 -0.008 0.000 0.247 138 V C 2.192 178.378 176.094 0.154 0.000 1.048 138 V CA 0.885 63.253 62.300 0.114 0.000 1.049 138 V CB -0.428 31.429 31.823 0.057 0.000 0.672 138 V HN 0.037 nan 8.190 nan 0.000 0.457 139 I N 1.903 122.517 120.570 0.073 0.000 2.179 139 I HA -0.139 4.026 4.170 -0.008 0.000 0.242 139 I C 2.450 178.581 176.117 0.023 0.000 1.088 139 I CA 1.744 63.064 61.300 0.033 0.000 1.357 139 I CB -1.826 36.168 38.000 -0.009 0.000 1.051 139 I HN 0.386 nan 8.210 nan 0.000 0.409 140 N N 0.744 119.462 118.700 0.030 0.000 2.289 140 N HA -0.205 4.531 4.740 -0.008 0.000 0.184 140 N C 1.763 177.282 175.510 0.015 0.000 1.016 140 N CA 0.945 53.991 53.050 -0.007 0.000 0.872 140 N CB -0.624 37.870 38.487 0.011 0.000 0.973 140 N HN 0.341 nan 8.380 nan 0.000 0.433 141 F N 1.461 121.400 119.950 -0.019 0.000 2.084 141 F HA 0.008 4.533 4.527 -0.002 0.000 0.296 141 F C 1.947 177.752 175.800 0.007 0.000 1.111 141 F CA 1.031 59.033 58.000 0.004 0.000 1.224 141 F CB -0.305 38.728 39.000 0.055 0.000 0.991 141 F HN -0.090 nan 8.300 nan 0.000 0.471 142 L N -0.074 121.226 121.223 0.128 0.000 2.083 142 L HA -0.238 4.098 4.340 -0.008 0.000 0.209 142 L C 2.499 179.294 176.870 -0.124 0.000 1.083 142 L CA 1.051 55.917 54.840 0.043 0.000 0.752 142 L CB -0.829 41.304 42.059 0.124 0.000 0.899 142 L HN 0.277 nan 8.230 nan 0.000 0.433 143 L N -0.302 120.810 121.223 -0.186 0.000 1.976 143 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 143 L C 2.832 179.486 176.870 -0.360 0.000 1.071 143 L CA 2.110 56.734 54.840 -0.358 0.000 0.746 143 L CB -0.949 40.814 42.059 -0.492 0.000 0.890 143 L HN 0.438 nan 8.230 nan 0.000 0.432 144 T N -4.290 110.078 114.554 -0.310 0.000 3.007 144 T HA -0.110 4.236 4.350 -0.008 0.000 0.270 144 T C 1.458 176.006 174.700 -0.253 0.000 1.107 144 T CA 1.248 63.192 62.100 -0.260 0.000 1.118 144 T CB -0.624 68.113 68.868 -0.219 0.000 0.889 144 T HN 0.463 nan 8.240 nan 0.000 0.506 145 T N -0.816 113.554 114.554 -0.306 0.000 3.086 145 T HA 0.239 4.584 4.350 -0.008 0.000 0.250 145 T C 0.243 174.936 174.700 -0.012 0.000 1.074 145 T CA -0.165 61.801 62.100 -0.223 0.000 0.988 145 T CB -0.246 68.386 68.868 -0.393 0.000 0.988 145 T HN 0.390 nan 8.240 nan 0.000 0.530 146 E N -0.112 120.048 120.200 -0.067 0.000 2.442 146 E HA -0.177 4.168 4.350 -0.008 0.000 0.256 146 E C 0.502 177.045 176.600 -0.096 0.000 1.095 146 E CA 0.428 56.805 56.400 -0.039 0.000 0.747 146 E CB -2.276 27.420 29.700 -0.007 0.000 1.310 146 E HN 0.641 nan 8.360 nan 0.000 0.396 147 I N -0.131 120.351 120.570 -0.145 0.000 2.617 147 I HA -0.144 4.022 4.170 -0.008 0.000 0.256 147 I C 2.300 178.314 176.117 -0.171 0.000 1.167 147 I CA 0.518 61.642 61.300 -0.293 0.000 1.469 147 I CB 0.070 37.920 38.000 -0.250 0.000 1.098 147 I HN 0.220 nan 8.210 nan 0.000 0.436 148 I N 2.491 123.007 120.570 -0.090 0.000 2.087 148 I HA -0.250 3.915 4.170 -0.008 0.000 0.240 148 I C -0.337 175.734 176.117 -0.078 0.000 1.054 148 I CA 1.755 63.017 61.300 -0.063 0.000 1.311 148 I CB -2.318 35.689 38.000 0.011 0.000 1.024 148 I HN 0.221 nan 8.210 nan 0.000 0.402 149 P HA -0.181 nan 4.420 nan 0.000 0.217 149 P C 1.951 179.222 177.300 -0.048 0.000 1.148 149 P CA 1.699 64.786 63.100 -0.022 0.000 0.828 149 P CB -0.101 31.619 31.700 0.034 0.000 0.783 150 L N -0.879 120.297 121.223 -0.079 0.000 2.056 150 L HA -0.142 4.194 4.340 -0.008 0.000 0.207 150 L C 2.997 179.814 176.870 -0.088 0.000 1.078 150 L CA 1.452 56.238 54.840 -0.090 0.000 0.749 150 L CB -1.172 40.793 42.059 -0.158 0.000 0.901 150 L HN 0.046 nan 8.230 nan 0.000 0.433 151 C N -0.631 118.609 119.300 -0.099 0.000 2.446 151 C HA -0.122 4.334 4.460 -0.008 0.000 0.277 151 C C 2.674 177.609 174.990 -0.091 0.000 1.275 151 C CA 0.119 59.087 59.018 -0.083 0.000 1.727 151 C CB -0.645 27.043 27.740 -0.087 0.000 2.010 151 C HN 0.377 nan 8.230 nan 0.000 0.486 152 L N 0.879 122.026 121.223 -0.126 0.000 2.017 152 L HA -0.104 4.232 4.340 -0.008 0.000 0.208 152 L C 2.664 179.473 176.870 -0.102 0.000 1.073 152 L CA 1.727 56.464 54.840 -0.171 0.000 0.745 152 L CB -0.980 40.889 42.059 -0.318 0.000 0.894 152 L HN 0.294 nan 8.230 nan 0.000 0.432 153 R N -0.818 119.642 120.500 -0.066 0.000 2.091 153 R HA -0.147 4.189 4.340 -0.008 0.000 0.238 153 R C 2.295 178.570 176.300 -0.043 0.000 1.136 153 R CA 1.534 57.608 56.100 -0.043 0.000 0.959 153 R CB -0.431 29.832 30.300 -0.062 0.000 0.856 153 R HN 0.338 nan 8.270 nan 0.000 0.437 154 I N 0.475 121.019 120.570 -0.043 0.000 2.202 154 I HA -0.301 3.864 4.170 -0.008 0.000 0.242 154 I C 2.359 178.467 176.117 -0.015 0.000 1.091 154 I CA 1.395 62.682 61.300 -0.022 0.000 1.368 154 I CB -0.154 37.840 38.000 -0.010 0.000 1.058 154 I HN 0.195 nan 8.210 nan 0.000 0.410 155 M N -0.084 119.499 119.600 -0.028 0.000 2.213 155 M HA -0.245 4.231 4.480 -0.008 0.000 0.263 155 M C 2.187 178.476 176.300 -0.018 0.000 1.062 155 M CA 1.714 57.000 55.300 -0.023 0.000 1.105 155 M CB -0.406 32.164 32.600 -0.051 0.000 1.385 155 M HN 0.213 nan 8.290 nan 0.000 0.417 156 E N 0.051 120.235 120.200 -0.026 0.000 2.216 156 E HA -0.112 4.234 4.350 -0.008 0.000 0.192 156 E C 0.993 177.590 176.600 -0.005 0.000 0.988 156 E CA 1.367 57.759 56.400 -0.014 0.000 0.834 156 E CB 0.337 30.030 29.700 -0.011 0.000 0.772 156 E HN 0.444 nan 8.360 nan 0.000 0.479 157 S N -1.391 114.305 115.700 -0.007 0.000 3.088 157 S HA 0.346 4.811 4.470 -0.008 0.000 0.249 157 S C 0.263 174.864 174.600 0.001 0.000 0.877 157 S CA -0.369 57.829 58.200 -0.004 0.000 1.184 157 S CB 0.668 63.860 63.200 -0.013 0.000 1.170 157 S HN 0.222 nan 8.310 nan 0.000 0.603 158 G N 1.854 110.659 108.800 0.008 0.000 2.557 158 G HA2 0.592 4.547 3.960 -0.008 0.000 0.302 158 G HA3 0.592 4.547 3.960 -0.008 0.000 0.302 158 G C -0.009 174.908 174.900 0.029 0.000 1.311 158 G CA -0.193 44.920 45.100 0.020 0.000 1.030 158 G HN 0.752 nan 8.290 nan 0.000 0.509 159 S N -1.375 114.348 115.700 0.040 0.000 2.584 159 S HA 0.076 4.541 4.470 -0.008 0.000 0.270 159 S C 1.197 175.823 174.600 0.043 0.000 1.346 159 S CA 0.497 58.722 58.200 0.042 0.000 1.018 159 S CB 1.543 64.774 63.200 0.052 0.000 0.899 159 S HN 0.781 nan 8.310 nan 0.000 0.542 160 E N 0.048 120.272 120.200 0.041 0.000 2.130 160 E HA -0.193 4.152 4.350 -0.008 0.000 0.196 160 E C 1.598 178.228 176.600 0.049 0.000 0.998 160 E CA 1.090 57.516 56.400 0.043 0.000 0.806 160 E CB -0.146 29.577 29.700 0.038 0.000 0.738 160 E HN 0.632 nan 8.360 nan 0.000 0.459 161 L N 0.613 121.865 121.223 0.049 0.000 1.994 161 L HA -0.138 4.197 4.340 -0.008 0.000 0.208 161 L C 2.474 179.380 176.870 0.059 0.000 1.071 161 L CA 1.802 56.673 54.840 0.053 0.000 0.745 161 L CB -0.932 41.160 42.059 0.054 0.000 0.892 161 L HN 0.057 nan 8.230 nan 0.000 0.431 162 S N -0.786 114.949 115.700 0.059 0.000 2.382 162 S HA -0.188 4.277 4.470 -0.008 0.000 0.228 162 S C 1.868 176.500 174.600 0.054 0.000 1.027 162 S CA 1.113 59.347 58.200 0.057 0.000 0.991 162 S CB -0.177 63.056 63.200 0.056 0.000 0.823 162 S HN 0.401 nan 8.310 nan 0.000 0.469 163 K N 0.581 121.012 120.400 0.052 0.000 2.148 163 K HA -0.032 4.284 4.320 -0.008 0.000 0.204 163 K C 2.194 178.840 176.600 0.076 0.000 1.050 163 K CA 1.409 57.726 56.287 0.049 0.000 0.942 163 K CB -0.328 32.198 32.500 0.044 0.000 0.724 163 K HN 0.287 nan 8.250 nan 0.000 0.446 164 T N 0.881 115.495 114.554 0.100 0.000 2.737 164 T HA -0.091 4.254 4.350 -0.008 0.000 0.265 164 T C 2.008 176.805 174.700 0.161 0.000 1.038 164 T CA 1.166 63.370 62.100 0.173 0.000 1.144 164 T CB -0.101 68.859 68.868 0.153 0.000 0.866 164 T HN -0.052 nan 8.240 nan 0.000 0.434 165 V N 1.659 121.635 119.914 0.102 0.000 2.453 165 V HA -0.064 4.052 4.120 -0.008 0.000 0.247 165 V C 2.875 179.035 176.094 0.110 0.000 1.048 165 V CA 1.423 63.785 62.300 0.103 0.000 1.049 165 V CB -1.177 30.691 31.823 0.075 0.000 0.672 165 V HN 0.502 nan 8.190 nan 0.000 0.457 166 A N 0.104 122.963 122.820 0.065 0.000 1.933 166 A HA -0.196 4.120 4.320 -0.008 0.000 0.218 166 A C 2.397 179.978 177.584 -0.006 0.000 1.175 166 A CA 2.408 54.460 52.037 0.024 0.000 0.628 166 A CB -0.871 18.131 19.000 0.005 0.000 0.814 166 A HN 0.497 nan 8.150 nan 0.000 0.444 167 T N -0.813 113.747 114.554 0.010 0.000 2.821 167 T HA -0.090 4.256 4.350 -0.008 0.000 0.267 167 T C 1.597 176.241 174.700 -0.093 0.000 1.046 167 T CA 1.377 63.465 62.100 -0.021 0.000 1.139 167 T CB -0.379 68.523 68.868 0.058 0.000 0.871 167 T HN 0.490 nan 8.240 nan 0.000 0.454 168 F N 1.872 121.620 119.950 -0.337 0.000 2.126 168 F HA -0.049 4.473 4.527 -0.007 0.000 0.299 168 F C 1.865 177.522 175.800 -0.240 0.000 1.096 168 F CA 0.862 58.547 58.000 -0.525 0.000 1.255 168 F CB -0.517 38.138 39.000 -0.576 0.000 0.997 168 F HN 0.088 nan 8.300 nan 0.000 0.479 169 I N -0.314 120.138 120.570 -0.196 0.000 2.179 169 I HA -0.280 3.886 4.170 -0.008 0.000 0.242 169 I C 2.353 178.330 176.117 -0.233 0.000 1.088 169 I CA 1.171 62.335 61.300 -0.227 0.000 1.357 169 I CB -0.623 37.344 38.000 -0.054 0.000 1.051 169 I HN 0.231 nan 8.210 nan 0.000 0.409 170 L N 0.709 121.828 121.223 -0.172 0.000 2.131 170 L HA -0.257 4.078 4.340 -0.008 0.000 0.210 170 L C 2.523 179.282 176.870 -0.184 0.000 1.092 170 L CA 1.817 56.566 54.840 -0.152 0.000 0.759 170 L CB -0.773 41.205 42.059 -0.135 0.000 0.903 170 L HN 0.295 nan 8.230 nan 0.000 0.435 171 Q N -0.879 118.776 119.800 -0.242 0.000 2.050 171 Q HA -0.228 4.108 4.340 -0.008 0.000 0.202 171 Q C 1.987 177.818 176.000 -0.282 0.000 0.980 171 Q CA 1.575 57.228 55.803 -0.249 0.000 0.840 171 Q CB 0.016 28.597 28.738 -0.263 0.000 0.898 171 Q HN 0.367 nan 8.270 nan 0.000 0.424 172 K N 0.591 120.745 120.400 -0.410 0.000 2.026 172 K HA -0.118 4.198 4.320 -0.008 0.000 0.208 172 K C 2.128 178.608 176.600 -0.200 0.000 1.048 172 K CA 1.211 57.290 56.287 -0.346 0.000 0.929 172 K CB -0.511 31.718 32.500 -0.453 0.000 0.713 172 K HN 0.382 nan 8.250 nan 0.000 0.439 173 I N 1.124 121.591 120.570 -0.171 0.000 2.163 173 I HA -0.287 3.879 4.170 -0.008 0.000 0.243 173 I C 2.378 178.448 176.117 -0.078 0.000 1.085 173 I CA 1.122 62.361 61.300 -0.101 0.000 1.347 173 I CB -0.333 37.619 38.000 -0.080 0.000 1.044 173 I HN 0.040 nan 8.210 nan 0.000 0.408 174 L N -0.286 120.880 121.223 -0.094 0.000 2.083 174 L HA -0.232 4.104 4.340 -0.008 0.000 0.209 174 L C 2.507 179.331 176.870 -0.077 0.000 1.083 174 L CA 0.812 55.608 54.840 -0.072 0.000 0.752 174 L CB -0.391 41.613 42.059 -0.090 0.000 0.899 174 L HN 0.247 nan 8.230 nan 0.000 0.433 175 L N -0.094 121.065 121.223 -0.107 0.000 2.079 175 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 175 L C 0.976 177.808 176.870 -0.064 0.000 1.081 175 L CA 1.361 56.143 54.840 -0.098 0.000 0.752 175 L CB -0.781 41.208 42.059 -0.117 0.000 0.896 175 L HN 0.234 nan 8.230 nan 0.000 0.433 176 D N -1.338 119.028 120.400 -0.056 0.000 2.345 176 D HA -0.027 4.608 4.640 -0.008 0.000 0.247 176 D C 1.046 177.335 176.300 -0.019 0.000 1.108 176 D CA 0.003 53.982 54.000 -0.034 0.000 0.894 176 D CB 0.762 41.543 40.800 -0.032 0.000 1.203 176 D HN 0.044 nan 8.370 nan 0.000 0.430 177 D N 1.900 122.293 120.400 -0.011 0.000 2.133 177 D HA -0.148 4.487 4.640 -0.008 0.000 0.195 177 D C 1.632 177.939 176.300 0.013 0.000 0.997 177 D CA 1.356 55.355 54.000 -0.001 0.000 0.840 177 D CB -0.157 40.643 40.800 0.000 0.000 0.947 177 D HN 0.478 nan 8.370 nan 0.000 0.452 178 T N 0.003 114.565 114.554 0.013 0.000 2.737 178 T HA -0.071 4.275 4.350 -0.008 0.000 0.265 178 T C 2.030 176.761 174.700 0.053 0.000 1.038 178 T CA 1.467 63.584 62.100 0.028 0.000 1.144 178 T CB -0.672 68.200 68.868 0.007 0.000 0.866 178 T HN 0.258 nan 8.240 nan 0.000 0.434 179 G N 1.488 110.303 108.800 0.025 0.000 2.440 179 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.218 179 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.218 179 G C 1.544 176.493 174.900 0.082 0.000 1.154 179 G CA 0.883 46.009 45.100 0.044 0.000 0.767 179 G HN 0.415 nan 8.290 nan 0.000 0.552 180 L N 1.271 122.518 121.223 0.041 0.000 2.056 180 L HA 0.198 4.533 4.340 -0.008 0.000 0.207 180 L C 3.022 179.923 176.870 0.051 0.000 1.078 180 L CA 2.207 57.068 54.840 0.034 0.000 0.749 180 L CB -0.681 41.383 42.059 0.008 0.000 0.901 180 L HN 0.215 nan 8.230 nan 0.000 0.433 181 A N -1.545 121.310 122.820 0.057 0.000 1.930 181 A HA -0.261 4.055 4.320 -0.008 0.000 0.217 181 A C 2.274 179.905 177.584 0.078 0.000 1.175 181 A CA 1.691 53.760 52.037 0.053 0.000 0.627 181 A CB -1.118 17.912 19.000 0.050 0.000 0.815 181 A HN 0.648 nan 8.150 nan 0.000 0.443 182 Y N 0.345 120.643 120.300 -0.005 0.000 2.163 182 Y HA -0.127 4.418 4.550 -0.008 0.000 0.288 182 Y C 1.948 177.851 175.900 0.005 0.000 1.136 182 Y CA 1.759 59.857 58.100 -0.004 0.000 1.147 182 Y CB -0.239 38.213 38.460 -0.013 0.000 0.987 182 Y HN 0.244 nan 8.280 nan 0.000 0.509 183 I N -0.975 119.613 120.570 0.030 0.000 2.394 183 I HA -0.318 3.848 4.170 -0.008 0.000 0.251 183 I C 1.629 177.731 176.117 -0.024 0.000 1.136 183 I CA 0.970 62.245 61.300 -0.042 0.000 1.425 183 I CB -0.335 37.689 38.000 0.040 0.000 1.079 183 I HN 0.294 nan 8.210 nan 0.000 0.425 184 C N 0.027 119.331 119.300 0.006 0.000 2.754 184 C HA 0.050 4.506 4.460 -0.008 0.000 0.276 184 C C 2.430 177.404 174.990 -0.027 0.000 1.264 184 C CA -0.330 58.700 59.018 0.020 0.000 1.700 184 C CB -1.189 26.548 27.740 -0.006 0.000 1.885 184 C HN 0.506 nan 8.230 nan 0.000 0.607 185 Q N 1.776 121.531 119.800 -0.076 0.000 2.170 185 Q HA -0.114 4.221 4.340 -0.008 0.000 0.203 185 Q C 0.922 176.897 176.000 -0.043 0.000 0.976 185 Q CA 1.508 57.268 55.803 -0.073 0.000 0.858 185 Q CB 0.255 28.917 28.738 -0.126 0.000 0.907 185 Q HN 0.745 nan 8.270 nan 0.000 0.433 186 T N -4.256 110.278 114.554 -0.033 0.000 2.903 186 T HA 0.143 4.489 4.350 -0.008 0.000 0.299 186 T C 0.023 174.780 174.700 0.095 0.000 1.093 186 T CA -0.834 61.280 62.100 0.024 0.000 1.002 186 T CB 0.789 69.655 68.868 -0.003 0.000 1.127 186 T HN 0.198 nan 8.240 nan 0.000 0.488 187 Y N 1.432 121.758 120.300 0.043 0.000 2.207 187 Y HA -0.082 4.461 4.550 -0.011 0.000 0.287 187 Y C 2.310 178.304 175.900 0.157 0.000 1.156 187 Y CA 2.271 60.443 58.100 0.119 0.000 1.182 187 Y CB -0.099 38.408 38.460 0.079 0.000 0.979 187 Y HN 0.944 nan 8.280 nan 0.000 0.521 188 E N 0.001 120.169 120.200 -0.053 0.000 2.077 188 E HA -0.273 4.073 4.350 -0.008 0.000 0.193 188 E C 2.489 179.011 176.600 -0.129 0.000 0.989 188 E CA 1.273 57.589 56.400 -0.140 0.000 0.800 188 E CB -0.258 29.419 29.700 -0.037 0.000 0.746 188 E HN 0.490 nan 8.360 nan 0.000 0.452 189 R N -0.600 119.859 120.500 -0.068 0.000 2.090 189 R HA -0.117 4.219 4.340 -0.008 0.000 0.228 189 R C 2.323 178.589 176.300 -0.057 0.000 1.110 189 R CA 1.255 57.323 56.100 -0.053 0.000 0.973 189 R CB -0.341 29.890 30.300 -0.116 0.000 0.869 189 R HN 0.261 nan 8.270 nan 0.000 0.440 190 F N 0.598 120.448 119.950 -0.168 0.000 2.113 190 F HA -0.142 4.379 4.527 -0.011 0.000 0.297 190 F C 2.392 178.080 175.800 -0.187 0.000 1.103 190 F CA 1.869 59.778 58.000 -0.151 0.000 1.248 190 F CB -0.773 38.164 39.000 -0.105 0.000 0.999 190 F HN -0.037 nan 8.300 nan 0.000 0.475 191 S N -0.808 114.559 115.700 -0.556 0.000 2.382 191 S HA -0.303 4.162 4.470 -0.008 0.000 0.228 191 S C 2.244 176.618 174.600 -0.376 0.000 1.027 191 S CA 1.626 59.433 58.200 -0.656 0.000 0.991 191 S CB -1.005 61.704 63.200 -0.818 0.000 0.823 191 S HN 0.767 nan 8.310 nan 0.000 0.469 192 H N -0.299 118.554 119.070 -0.362 0.000 2.321 192 H HA -0.051 4.503 4.556 -0.004 0.000 0.300 192 H C 2.023 177.196 175.328 -0.258 0.000 1.087 192 H CA 1.691 57.592 56.048 -0.245 0.000 1.319 192 H CB -0.040 29.614 29.762 -0.179 0.000 1.379 192 H HN 0.328 nan 8.280 nan 0.000 0.501 193 V N 1.055 120.785 119.914 -0.307 0.000 2.358 193 V HA -0.238 3.877 4.120 -0.008 0.000 0.246 193 V C 2.868 178.724 176.094 -0.396 0.000 1.047 193 V CA 1.518 63.589 62.300 -0.381 0.000 1.035 193 V CB -0.979 30.644 31.823 -0.333 0.000 0.658 193 V HN 0.620 nan 8.190 nan 0.000 0.452 194 A N -0.161 122.328 122.820 -0.551 0.000 1.933 194 A HA -0.237 4.079 4.320 -0.008 0.000 0.218 194 A C 2.266 179.717 177.584 -0.220 0.000 1.175 194 A CA 2.153 53.904 52.037 -0.475 0.000 0.628 194 A CB -0.544 17.988 19.000 -0.781 0.000 0.814 194 A HN 0.449 nan 8.150 nan 0.000 0.444 195 M N 0.013 119.497 119.600 -0.193 0.000 2.117 195 M HA -0.104 4.372 4.480 -0.008 0.000 0.262 195 M C 1.896 178.168 176.300 -0.045 0.000 1.065 195 M CA 1.835 57.092 55.300 -0.071 0.000 1.114 195 M CB -0.713 31.862 32.600 -0.041 0.000 1.361 195 M HN 0.448 nan 8.290 nan 0.000 0.408 196 I N 0.335 120.854 120.570 -0.085 0.000 2.202 196 I HA -0.313 3.852 4.170 -0.008 0.000 0.242 196 I C 2.320 178.391 176.117 -0.076 0.000 1.091 196 I CA 0.927 62.181 61.300 -0.076 0.000 1.368 196 I CB -0.478 37.444 38.000 -0.129 0.000 1.058 196 I HN 0.278 nan 8.210 nan 0.000 0.410 197 L N 0.572 121.705 121.223 -0.150 0.000 2.191 197 L HA -0.132 4.204 4.340 -0.008 0.000 0.212 197 L C 2.628 179.535 176.870 0.062 0.000 1.103 197 L CA 1.303 56.048 54.840 -0.159 0.000 0.769 197 L CB -1.078 40.646 42.059 -0.560 0.000 0.908 197 L HN 0.323 nan 8.230 nan 0.000 0.438 198 G N 1.278 110.134 108.800 0.094 0.000 2.453 198 G HA2 -0.260 3.696 3.960 -0.008 0.000 0.215 198 G HA3 -0.260 3.696 3.960 -0.008 0.000 0.215 198 G C 1.568 176.536 174.900 0.114 0.000 1.201 198 G CA 0.868 46.065 45.100 0.162 0.000 0.784 198 G HN 0.493 nan 8.290 nan 0.000 0.545 199 K N 0.002 120.442 120.400 0.066 0.000 2.209 199 K HA 0.062 4.378 4.320 -0.008 0.000 0.204 199 K C 2.432 179.075 176.600 0.072 0.000 1.048 199 K CA 1.260 57.583 56.287 0.059 0.000 0.940 199 K CB -0.334 32.188 32.500 0.036 0.000 0.729 199 K HN 0.309 nan 8.250 nan 0.000 0.451 200 M N 1.189 120.831 119.600 0.070 0.000 2.175 200 M HA -0.101 4.375 4.480 -0.008 0.000 0.264 200 M C 2.051 178.427 176.300 0.128 0.000 1.063 200 M CA 1.133 56.480 55.300 0.077 0.000 1.119 200 M CB -0.170 32.459 32.600 0.047 0.000 1.377 200 M HN -0.045 nan 8.290 nan 0.000 0.415 201 V N 0.382 120.400 119.914 0.174 0.000 2.970 201 V HA -0.183 3.932 4.120 -0.008 0.000 0.260 201 V C 2.116 178.374 176.094 0.273 0.000 1.100 201 V CA 0.981 63.435 62.300 0.258 0.000 1.122 201 V CB -0.466 31.526 31.823 0.282 0.000 0.721 201 V HN 0.375 nan 8.190 nan 0.000 0.483 202 L N 0.730 122.053 121.223 0.167 0.000 2.102 202 L HA -0.082 4.253 4.340 -0.008 0.000 0.202 202 L C 2.609 179.539 176.870 0.100 0.000 1.076 202 L CA 1.934 56.843 54.840 0.114 0.000 0.761 202 L CB -0.627 41.477 42.059 0.075 0.000 0.921 202 L HN 0.521 nan 8.230 nan 0.000 0.444 203 Q N -1.238 118.620 119.800 0.097 0.000 2.230 203 Q HA -0.182 4.153 4.340 -0.008 0.000 0.202 203 Q C 2.043 178.106 176.000 0.106 0.000 0.963 203 Q CA 1.401 57.252 55.803 0.080 0.000 0.866 203 Q CB -0.670 28.106 28.738 0.063 0.000 0.931 203 Q HN 0.407 nan 8.270 nan 0.000 0.452 204 L N 2.081 123.398 121.223 0.158 0.000 2.201 204 L HA -0.073 4.263 4.340 -0.008 0.000 0.212 204 L C 2.243 179.294 176.870 0.302 0.000 1.105 204 L CA 1.895 56.859 54.840 0.207 0.000 0.775 204 L CB -0.385 41.798 42.059 0.207 0.000 0.913 204 L HN 0.447 nan 8.230 nan 0.000 0.440 205 S N -1.187 114.666 115.700 0.255 0.000 2.522 205 S HA -0.079 4.387 4.470 -0.008 0.000 0.227 205 S C 1.603 176.196 174.600 -0.012 0.000 0.986 205 S CA 0.645 58.859 58.200 0.025 0.000 0.929 205 S CB -0.277 62.811 63.200 -0.187 0.000 0.769 205 S HN 0.660 nan 8.310 nan 0.000 0.529 206 K N 0.401 120.824 120.400 0.038 0.000 2.435 206 K HA 0.294 4.610 4.320 -0.008 0.000 0.199 206 K C -0.078 176.544 176.600 0.036 0.000 1.153 206 K CA 0.042 56.341 56.287 0.019 0.000 0.974 206 K CB 0.344 32.852 32.500 0.013 0.000 0.997 206 K HN 0.328 nan 8.250 nan 0.000 0.547 207 E N 3.441 123.677 120.200 0.060 0.000 3.108 207 E HA 0.260 4.605 4.350 -0.008 0.000 0.228 207 E C -2.607 174.041 176.600 0.079 0.000 1.176 207 E CA -2.031 54.403 56.400 0.057 0.000 0.881 207 E CB 1.628 31.356 29.700 0.047 0.000 1.354 207 E HN 0.152 nan 8.360 nan 0.000 0.400 208 P HA -0.086 nan 4.420 nan 0.000 0.266 208 P C -0.274 177.066 177.300 0.068 0.000 1.193 208 P CA 0.231 63.394 63.100 0.105 0.000 0.770 208 P CB 0.989 32.748 31.700 0.098 0.000 0.836 209 S N 0.630 116.364 115.700 0.057 0.000 2.545 209 S HA 0.453 4.919 4.470 -0.008 0.000 0.259 209 S C 0.840 175.438 174.600 -0.002 0.000 1.092 209 S CA -0.009 58.207 58.200 0.026 0.000 1.054 209 S CB 0.317 63.535 63.200 0.031 0.000 1.146 209 S HN 0.501 nan 8.310 nan 0.000 0.447 210 A N 5.287 128.097 122.820 -0.016 0.000 1.849 210 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 210 A C 2.022 179.551 177.584 -0.092 0.000 1.202 210 A CA 1.980 53.988 52.037 -0.047 0.000 0.629 210 A CB -0.698 18.275 19.000 -0.044 0.000 0.834 210 A HN 0.868 nan 8.150 nan 0.000 0.447 211 R N -0.782 119.657 120.500 -0.102 0.000 2.097 211 R HA -0.126 4.210 4.340 -0.008 0.000 0.236 211 R C 2.270 178.430 176.300 -0.234 0.000 1.135 211 R CA 1.581 57.563 56.100 -0.195 0.000 0.934 211 R CB -0.736 29.500 30.300 -0.106 0.000 0.846 211 R HN 0.504 nan 8.270 nan 0.000 0.431 212 L N 1.079 122.267 121.223 -0.058 0.000 2.012 212 L HA -0.164 4.171 4.340 -0.008 0.000 0.210 212 L C 2.152 179.020 176.870 -0.004 0.000 1.073 212 L CA 1.706 56.562 54.840 0.027 0.000 0.748 212 L CB -0.706 41.383 42.059 0.051 0.000 0.891 212 L HN 0.277 nan 8.230 nan 0.000 0.431 213 L N 0.693 121.884 121.223 -0.054 0.000 2.079 213 L HA -0.245 4.091 4.340 -0.008 0.000 0.210 213 L C 2.672 179.505 176.870 -0.062 0.000 1.081 213 L CA 2.161 56.939 54.840 -0.104 0.000 0.752 213 L CB -0.789 41.164 42.059 -0.176 0.000 0.896 213 L HN 0.282 nan 8.230 nan 0.000 0.433 214 K N -1.626 118.728 120.400 -0.077 0.000 2.026 214 K HA -0.235 4.080 4.320 -0.008 0.000 0.208 214 K C 2.129 178.832 176.600 0.172 0.000 1.048 214 K CA 1.729 58.026 56.287 0.017 0.000 0.929 214 K CB -0.285 32.154 32.500 -0.102 0.000 0.713 214 K HN 0.492 nan 8.250 nan 0.000 0.439 215 H N 0.022 119.192 119.070 0.167 0.000 2.389 215 H HA -0.065 4.487 4.556 -0.007 0.000 0.299 215 H C 2.271 177.634 175.328 0.059 0.000 1.081 215 H CA 1.296 57.427 56.048 0.137 0.000 1.345 215 H CB -0.318 29.527 29.762 0.138 0.000 1.393 215 H HN 0.039 nan 8.280 nan 0.000 0.520 216 V N 0.532 120.541 119.914 0.157 0.000 2.427 216 V HA -0.171 3.945 4.120 -0.008 0.000 0.248 216 V C 2.674 178.857 176.094 0.148 0.000 1.051 216 V CA 1.071 63.420 62.300 0.081 0.000 1.048 216 V CB -0.477 31.391 31.823 0.075 0.000 0.666 216 V HN 0.183 nan 8.190 nan 0.000 0.456 217 V N -0.167 119.849 119.914 0.171 0.000 2.358 217 V HA -0.204 3.911 4.120 -0.008 0.000 0.246 217 V C 2.587 178.768 176.094 0.144 0.000 1.047 217 V CA 2.033 64.460 62.300 0.212 0.000 1.035 217 V CB -0.723 31.232 31.823 0.220 0.000 0.658 217 V HN 0.440 nan 8.190 nan 0.000 0.452 218 R N 0.103 120.636 120.500 0.055 0.000 2.073 218 R HA -0.143 4.193 4.340 -0.008 0.000 0.234 218 R C 2.227 178.429 176.300 -0.162 0.000 1.134 218 R CA 2.260 58.198 56.100 -0.270 0.000 0.952 218 R CB -1.420 28.643 30.300 -0.394 0.000 0.850 218 R HN 0.532 nan 8.270 nan 0.000 0.433 219 C N -0.612 118.639 119.300 -0.081 0.000 2.413 219 C HA -0.133 4.322 4.460 -0.008 0.000 0.277 219 C C 2.411 177.362 174.990 -0.064 0.000 1.228 219 C CA 0.973 59.922 59.018 -0.115 0.000 1.731 219 C CB -1.158 26.479 27.740 -0.173 0.000 2.042 219 C HN 0.527 nan 8.230 nan 0.000 0.468 220 Y N 0.193 120.479 120.300 -0.024 0.000 2.128 220 Y HA -0.224 4.321 4.550 -0.007 0.000 0.284 220 Y C 2.424 178.321 175.900 -0.004 0.000 1.154 220 Y CA 1.415 59.519 58.100 0.007 0.000 1.149 220 Y CB -0.491 37.983 38.460 0.022 0.000 0.976 220 Y HN 0.247 nan 8.280 nan 0.000 0.505 221 L N 0.592 121.891 121.223 0.126 0.000 2.012 221 L HA -0.241 4.094 4.340 -0.008 0.000 0.210 221 L C 2.435 179.294 176.870 -0.018 0.000 1.073 221 L CA 1.841 56.695 54.840 0.023 0.000 0.748 221 L CB -0.654 41.352 42.059 -0.087 0.000 0.891 221 L HN 0.015 nan 8.230 nan 0.000 0.431 222 R N -0.172 120.286 120.500 -0.069 0.000 2.091 222 R HA -0.125 4.210 4.340 -0.008 0.000 0.238 222 R C 2.202 178.497 176.300 -0.008 0.000 1.136 222 R CA 1.923 57.982 56.100 -0.069 0.000 0.959 222 R CB -1.062 29.173 30.300 -0.108 0.000 0.856 222 R HN 0.529 nan 8.270 nan 0.000 0.437 223 L N 0.595 121.840 121.223 0.036 0.000 2.131 223 L HA -0.144 4.192 4.340 -0.008 0.000 0.210 223 L C 2.067 178.986 176.870 0.083 0.000 1.092 223 L CA 1.619 56.514 54.840 0.091 0.000 0.759 223 L CB -0.545 41.629 42.059 0.191 0.000 0.903 223 L HN 0.353 nan 8.230 nan 0.000 0.435 224 S N -1.879 113.870 115.700 0.082 0.000 2.595 224 S HA -0.128 4.338 4.470 -0.008 0.000 0.235 224 S C 1.288 175.900 174.600 0.020 0.000 0.974 224 S CA 0.735 58.970 58.200 0.057 0.000 0.942 224 S CB -0.291 62.946 63.200 0.062 0.000 0.766 224 S HN 0.381 nan 8.310 nan 0.000 0.536 225 D N 1.759 122.164 120.400 0.008 0.000 2.249 225 D HA 0.044 4.680 4.640 -0.008 0.000 0.205 225 D C 0.536 176.830 176.300 -0.011 0.000 0.962 225 D CA 0.365 54.363 54.000 -0.005 0.000 0.860 225 D CB -0.290 40.502 40.800 -0.013 0.000 0.955 225 D HN 0.476 nan 8.370 nan 0.000 0.505 226 N N 1.122 119.813 118.700 -0.015 0.000 2.488 226 N HA 0.026 4.762 4.740 -0.008 0.000 0.274 226 N C -1.938 173.541 175.510 -0.052 0.000 1.111 226 N CA -1.435 51.595 53.050 -0.033 0.000 0.974 226 N CB 2.417 40.879 38.487 -0.042 0.000 1.089 226 N HN -0.235 nan 8.380 nan 0.000 0.465 227 P HA -0.095 nan 4.420 nan 0.000 0.215 227 P C 0.970 178.221 177.300 -0.083 0.000 1.157 227 P CA 1.548 64.617 63.100 -0.052 0.000 0.874 227 P CB 0.293 31.969 31.700 -0.040 0.000 0.790 228 R N -0.762 119.669 120.500 -0.115 0.000 2.090 228 R HA 0.045 4.380 4.340 -0.008 0.000 0.228 228 R C 2.293 178.413 176.300 -0.300 0.000 1.110 228 R CA 1.330 57.331 56.100 -0.166 0.000 0.973 228 R CB -0.946 29.262 30.300 -0.153 0.000 0.869 228 R HN 0.135 nan 8.270 nan 0.000 0.440 229 A N 1.263 123.848 122.820 -0.392 0.000 1.969 229 A HA -0.164 4.151 4.320 -0.008 0.000 0.218 229 A C 2.124 179.583 177.584 -0.210 0.000 1.169 229 A CA 1.117 52.776 52.037 -0.631 0.000 0.635 229 A CB -0.411 18.375 19.000 -0.357 0.000 0.810 229 A HN 0.205 nan 8.150 nan 0.000 0.445 230 R N -0.283 120.158 120.500 -0.099 0.000 2.073 230 R HA -0.199 4.137 4.340 -0.008 0.000 0.234 230 R C 2.166 178.457 176.300 -0.015 0.000 1.134 230 R CA 1.899 57.989 56.100 -0.017 0.000 0.952 230 R CB -0.232 30.058 30.300 -0.016 0.000 0.850 230 R HN 0.510 nan 8.270 nan 0.000 0.433 231 E N 0.664 120.834 120.200 -0.051 0.000 2.038 231 E HA -0.159 4.186 4.350 -0.008 0.000 0.195 231 E C 1.713 178.308 176.600 -0.008 0.000 1.000 231 E CA 2.000 58.380 56.400 -0.034 0.000 0.803 231 E CB -0.408 29.259 29.700 -0.055 0.000 0.750 231 E HN 0.403 nan 8.360 nan 0.000 0.448 232 A N 0.763 123.562 122.820 -0.034 0.000 1.873 232 A HA -0.176 4.139 4.320 -0.008 0.000 0.218 232 A C 2.424 180.121 177.584 0.188 0.000 1.193 232 A CA 1.796 53.887 52.037 0.089 0.000 0.629 232 A CB -1.023 18.022 19.000 0.076 0.000 0.826 232 A HN 0.380 nan 8.150 nan 0.000 0.447 233 L N -1.008 120.335 121.223 0.200 0.000 2.353 233 L HA -0.154 4.182 4.340 -0.008 0.000 0.220 233 L C 2.658 179.591 176.870 0.105 0.000 1.133 233 L CA 0.766 55.730 54.840 0.207 0.000 0.798 233 L CB -0.392 41.797 42.059 0.216 0.000 0.922 233 L HN 0.377 nan 8.230 nan 0.000 0.445 234 R N -0.294 120.250 120.500 0.072 0.000 2.189 234 R HA -0.122 4.213 4.340 -0.008 0.000 0.223 234 R C 1.913 178.241 176.300 0.047 0.000 1.092 234 R CA 0.929 57.055 56.100 0.044 0.000 0.989 234 R CB 0.053 30.369 30.300 0.026 0.000 0.876 234 R HN 0.520 nan 8.270 nan 0.000 0.457 235 Q N -0.906 118.936 119.800 0.069 0.000 2.423 235 Q HA 0.016 4.352 4.340 -0.008 0.000 0.231 235 Q C 2.050 178.101 176.000 0.085 0.000 0.894 235 Q CA 0.761 56.604 55.803 0.067 0.000 0.938 235 Q CB 0.142 28.919 28.738 0.065 0.000 1.079 235 Q HN 0.440 nan 8.270 nan 0.000 0.552 236 C N -0.178 119.199 119.300 0.129 0.000 2.906 236 C HA 0.518 4.974 4.460 -0.008 0.000 0.274 236 C C 0.821 175.875 174.990 0.107 0.000 1.257 236 C CA -0.951 58.148 59.018 0.136 0.000 1.695 236 C CB -1.240 26.621 27.740 0.201 0.000 1.958 236 C HN 0.229 nan 8.230 nan 0.000 0.619 237 L N 4.402 125.662 121.223 0.061 0.000 2.500 237 L HA 0.377 4.713 4.340 -0.008 0.000 0.272 237 L C -1.797 175.041 176.870 -0.053 0.000 1.149 237 L CA -1.616 53.191 54.840 -0.055 0.000 0.897 237 L CB 0.004 42.003 42.059 -0.100 0.000 1.178 237 L HN 0.166 nan 8.230 nan 0.000 0.473 238 P HA -0.064 nan 4.420 nan 0.000 0.263 238 P C -0.225 177.074 177.300 -0.001 0.000 1.175 238 P CA 0.055 63.157 63.100 0.002 0.000 0.761 238 P CB 0.627 32.355 31.700 0.046 0.000 0.794 239 D N 2.712 123.120 120.400 0.014 0.000 2.149 239 D HA -0.172 4.464 4.640 -0.008 0.000 0.198 239 D C 1.735 178.043 176.300 0.013 0.000 0.990 239 D CA 1.629 55.633 54.000 0.008 0.000 0.839 239 D CB -0.238 40.563 40.800 0.001 0.000 0.948 239 D HN 0.467 nan 8.370 nan 0.000 0.460 240 Q N 0.021 119.836 119.800 0.025 0.000 2.297 240 Q HA -0.014 4.322 4.340 -0.008 0.000 0.208 240 Q C 2.091 178.194 176.000 0.173 0.000 0.981 240 Q CA 0.484 56.292 55.803 0.008 0.000 0.876 240 Q CB -0.177 28.544 28.738 -0.028 0.000 0.921 240 Q HN 0.356 nan 8.270 nan 0.000 0.446 241 L N -0.622 120.704 121.223 0.172 0.000 2.509 241 L HA 0.025 4.360 4.340 -0.008 0.000 0.222 241 L C 1.644 178.564 176.870 0.084 0.000 1.123 241 L CA 0.651 55.588 54.840 0.161 0.000 0.856 241 L CB 0.097 42.144 42.059 -0.020 0.000 0.985 241 L HN 0.137 nan 8.230 nan 0.000 0.456 242 K N -1.017 119.412 120.400 0.050 0.000 2.350 242 K HA 0.078 4.394 4.320 -0.008 0.000 0.196 242 K C 0.289 176.906 176.600 0.028 0.000 1.084 242 K CA -0.193 56.112 56.287 0.030 0.000 0.967 242 K CB 0.516 33.023 32.500 0.011 0.000 0.950 242 K HN 0.124 nan 8.250 nan 0.000 0.512 243 D N 0.688 121.098 120.400 0.018 0.000 2.181 243 D HA -0.050 4.586 4.640 -0.008 0.000 0.262 243 D C 1.201 177.507 176.300 0.009 0.000 1.222 243 D CA 0.777 54.776 54.000 -0.003 0.000 0.993 243 D CB 0.264 41.042 40.800 -0.037 0.000 1.160 243 D HN 0.122 nan 8.370 nan 0.000 0.528 244 T N -4.387 110.159 114.554 -0.014 0.000 3.129 244 T HA 0.045 4.391 4.350 -0.008 0.000 0.267 244 T C 1.492 176.169 174.700 -0.038 0.000 1.018 244 T CA 0.402 62.502 62.100 0.000 0.000 0.903 244 T CB -0.285 68.582 68.868 -0.002 0.000 1.067 244 T HN 0.373 nan 8.240 nan 0.000 0.549 245 T N 0.734 115.213 114.554 -0.125 0.000 2.721 245 T HA -0.183 4.163 4.350 -0.008 0.000 0.268 245 T C 1.001 175.511 174.700 -0.318 0.000 1.038 245 T CA 1.160 63.091 62.100 -0.282 0.000 1.145 245 T CB -0.825 67.745 68.868 -0.496 0.000 0.858 245 T HN 0.377 nan 8.240 nan 0.000 0.459 246 F N 1.140 121.095 119.950 0.007 0.000 2.732 246 F HA 0.651 5.173 4.527 -0.008 0.000 0.303 246 F C 2.339 178.143 175.800 0.005 0.000 1.110 246 F CA -0.667 57.339 58.000 0.010 0.000 1.355 246 F CB -0.772 38.239 39.000 0.017 0.000 1.081 246 F HN 0.281 nan 8.300 nan 0.000 0.565 247 A N 0.905 123.797 122.820 0.121 0.000 1.859 247 A HA -0.337 3.979 4.320 -0.008 0.000 0.218 247 A C 2.253 179.876 177.584 0.064 0.000 1.209 247 A CA 2.425 54.508 52.037 0.077 0.000 0.639 247 A CB -0.945 18.076 19.000 0.036 0.000 0.835 247 A HN 0.516 nan 8.150 nan 0.000 0.450 248 Q N 0.098 119.927 119.800 0.048 0.000 1.985 248 Q HA -0.191 4.145 4.340 -0.008 0.000 0.207 248 Q C 1.943 177.971 176.000 0.048 0.000 0.996 248 Q CA 2.562 58.388 55.803 0.037 0.000 0.851 248 Q CB -1.381 27.372 28.738 0.024 0.000 0.921 248 Q HN 0.828 nan 8.270 nan 0.000 0.418 249 V N -0.980 118.980 119.914 0.076 0.000 2.453 249 V HA -0.199 3.917 4.120 -0.008 0.000 0.252 249 V C 2.037 178.160 176.094 0.049 0.000 1.068 249 V CA 1.709 64.053 62.300 0.073 0.000 1.070 249 V CB -0.757 31.139 31.823 0.122 0.000 0.664 249 V HN 0.360 nan 8.190 nan 0.000 0.461 250 L N -0.277 120.984 121.223 0.062 0.000 2.418 250 L HA 0.066 4.402 4.340 -0.008 0.000 0.218 250 L C 2.612 179.483 176.870 0.003 0.000 1.125 250 L CA 1.147 56.002 54.840 0.024 0.000 0.835 250 L CB -0.486 41.598 42.059 0.041 0.000 0.953 250 L HN 0.346 nan 8.230 nan 0.000 0.454 251 K N 0.290 120.698 120.400 0.013 0.000 2.362 251 K HA -0.218 4.098 4.320 -0.008 0.000 0.202 251 K C 0.857 177.449 176.600 -0.013 0.000 1.045 251 K CA 1.508 57.796 56.287 0.001 0.000 0.936 251 K CB 0.176 32.680 32.500 0.007 0.000 0.747 251 K HN 0.273 nan 8.250 nan 0.000 0.467 252 D N -0.170 120.218 120.400 -0.018 0.000 2.422 252 D HA -0.043 4.592 4.640 -0.008 0.000 0.218 252 D C -0.149 176.121 176.300 -0.050 0.000 1.047 252 D CA 0.433 54.416 54.000 -0.029 0.000 0.885 252 D CB 0.216 41.002 40.800 -0.023 0.000 1.035 252 D HN 0.124 nan 8.370 nan 0.000 0.502 253 D N 0.590 120.953 120.400 -0.062 0.000 2.524 253 D HA 0.082 4.718 4.640 -0.008 0.000 0.222 253 D C 0.793 177.015 176.300 -0.130 0.000 1.142 253 D CA 0.065 54.004 54.000 -0.102 0.000 0.973 253 D CB 0.466 41.202 40.800 -0.107 0.000 1.025 253 D HN -0.182 nan 8.370 nan 0.000 0.519 254 T N 0.985 115.464 114.554 -0.126 0.000 2.720 254 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 254 T C 1.744 176.309 174.700 -0.225 0.000 1.037 254 T CA 1.669 63.688 62.100 -0.135 0.000 1.144 254 T CB -0.091 68.714 68.868 -0.104 0.000 0.864 254 T HN 0.385 nan 8.240 nan 0.000 0.444 255 T N 1.914 116.275 114.554 -0.323 0.000 2.595 255 T HA -0.147 4.199 4.350 -0.008 0.000 0.264 255 T C 2.306 176.503 174.700 -0.840 0.000 1.058 255 T CA 1.895 63.635 62.100 -0.600 0.000 1.166 255 T CB -0.917 67.546 68.868 -0.675 0.000 0.863 255 T HN 0.389 nan 8.240 nan 0.000 0.415 256 T N 1.734 115.901 114.554 -0.646 0.000 2.759 256 T HA -0.140 4.206 4.350 -0.008 0.000 0.269 256 T C 2.025 176.656 174.700 -0.115 0.000 1.042 256 T CA 1.602 63.496 62.100 -0.344 0.000 1.140 256 T CB -0.250 68.534 68.868 -0.140 0.000 0.864 256 T HN 0.291 nan 8.240 nan 0.000 0.455 257 K N 1.954 122.276 120.400 -0.130 0.000 2.057 257 K HA -0.036 4.279 4.320 -0.008 0.000 0.207 257 K C 2.224 178.816 176.600 -0.012 0.000 1.049 257 K CA 1.518 57.780 56.287 -0.042 0.000 0.931 257 K CB -0.444 32.029 32.500 -0.044 0.000 0.714 257 K HN 0.290 nan 8.250 nan 0.000 0.440 258 R N -0.805 119.649 120.500 -0.078 0.000 2.091 258 R HA -0.144 4.191 4.340 -0.008 0.000 0.238 258 R C 1.844 178.231 176.300 0.146 0.000 1.136 258 R CA 1.873 57.968 56.100 -0.009 0.000 0.959 258 R CB -0.458 29.795 30.300 -0.078 0.000 0.856 258 R HN 0.308 nan 8.270 nan 0.000 0.437 259 W N 0.850 122.160 121.300 0.017 0.000 2.355 259 W HA -0.140 4.516 4.660 -0.006 0.000 0.309 259 W C 2.092 178.625 176.519 0.023 0.000 1.206 259 W CA 0.451 57.810 57.345 0.023 0.000 1.284 259 W CB -1.062 28.415 29.460 0.028 0.000 1.145 259 W HN 0.190 nan 8.180 nan 0.000 0.502 260 L N 0.188 121.562 121.223 0.251 0.000 2.131 260 L HA -0.190 4.146 4.340 -0.008 0.000 0.210 260 L C 2.386 179.320 176.870 0.107 0.000 1.092 260 L CA 1.638 56.565 54.840 0.144 0.000 0.759 260 L CB -0.725 41.392 42.059 0.098 0.000 0.903 260 L HN -0.068 nan 8.230 nan 0.000 0.435 261 A N -0.783 122.100 122.820 0.105 0.000 1.898 261 A HA -0.273 4.043 4.320 -0.008 0.000 0.216 261 A C 2.098 179.730 177.584 0.081 0.000 1.181 261 A CA 1.637 53.721 52.037 0.077 0.000 0.620 261 A CB -0.444 18.594 19.000 0.064 0.000 0.819 261 A HN 0.472 nan 8.150 nan 0.000 0.442 262 Q N -0.489 119.378 119.800 0.112 0.000 2.119 262 Q HA -0.111 4.224 4.340 -0.008 0.000 0.201 262 Q C 1.853 177.898 176.000 0.074 0.000 0.972 262 Q CA 1.663 57.524 55.803 0.097 0.000 0.847 262 Q CB -0.513 28.303 28.738 0.129 0.000 0.903 262 Q HN 0.530 nan 8.270 nan 0.000 0.433 263 L N -0.590 120.683 121.223 0.083 0.000 2.017 263 L HA -0.100 4.235 4.340 -0.008 0.000 0.208 263 L C 2.022 178.917 176.870 0.042 0.000 1.073 263 L CA 1.710 56.586 54.840 0.060 0.000 0.745 263 L CB -0.855 41.244 42.059 0.067 0.000 0.894 263 L HN 0.142 nan 8.230 nan 0.000 0.432 264 V N -0.006 119.932 119.914 0.040 0.000 2.490 264 V HA -0.273 3.843 4.120 -0.008 0.000 0.250 264 V C 2.692 178.803 176.094 0.029 0.000 1.061 264 V CA 1.997 64.314 62.300 0.028 0.000 1.064 264 V CB -0.794 31.047 31.823 0.030 0.000 0.670 264 V HN 0.533 nan 8.190 nan 0.000 0.461 265 K N 0.305 120.726 120.400 0.035 0.000 2.025 265 K HA -0.199 4.116 4.320 -0.008 0.000 0.207 265 K C 2.053 178.668 176.600 0.026 0.000 1.049 265 K CA 1.713 58.018 56.287 0.031 0.000 0.933 265 K CB -0.137 32.385 32.500 0.036 0.000 0.714 265 K HN 0.433 nan 8.250 nan 0.000 0.438 266 N N 0.992 119.709 118.700 0.029 0.000 2.120 266 N HA -0.105 4.630 4.740 -0.008 0.000 0.188 266 N C 0.586 176.109 175.510 0.021 0.000 1.024 266 N CA 0.722 53.787 53.050 0.024 0.000 0.852 266 N CB -0.334 38.169 38.487 0.027 0.000 1.003 266 N HN 0.153 nan 8.380 nan 0.000 0.424 267 L N 1.392 122.628 121.223 0.023 0.000 2.467 267 L HA -0.002 4.334 4.340 -0.008 0.000 0.270 267 L C 0.967 177.846 176.870 0.015 0.000 1.205 267 L CA -0.126 54.726 54.840 0.020 0.000 0.828 267 L CB 0.211 42.282 42.059 0.020 0.000 1.101 267 L HN 0.254 nan 8.230 nan 0.000 0.479 268 Q N 0.717 120.524 119.800 0.012 0.000 0.779 268 Q HA -0.256 4.080 4.340 -0.008 0.000 0.325 268 Q C -0.332 175.673 176.000 0.008 0.000 1.064 268 Q CA 1.646 57.455 55.803 0.009 0.000 0.456 268 Q CB -0.543 28.201 28.738 0.010 0.000 5.212 268 Q HN 0.886 nan 8.270 nan 0.000 0.389 269 E N 0.000 120.204 120.200 0.007 0.000 2.725 269 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 269 E CA 0.000 56.404 56.400 0.006 0.000 0.976 269 E CB 0.000 29.702 29.700 0.004 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440