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 3i9n_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.207 176.300 -0.156 0.000 0.893 45 R CA 0.000 55.932 56.100 -0.279 0.000 0.921 45 R CB 0.000 30.043 30.300 -0.428 0.000 0.687 46 W N 3.704 125.001 121.300 -0.006 0.000 3.278 46 W HA 0.279 5.035 4.660 0.161 0.000 0.308 46 W C 0.457 176.972 176.519 -0.007 0.000 1.253 46 W CA -0.495 56.847 57.345 -0.004 0.000 1.759 46 W CB 0.239 29.697 29.460 -0.004 0.000 1.093 46 W HN 0.315 nan 8.180 nan 0.000 0.648 47 R N 0.528 120.825 120.500 -0.338 0.000 2.744 47 R HA 0.492 4.928 4.340 0.160 0.000 0.279 47 R C -0.501 175.687 176.300 -0.187 0.000 0.977 47 R CA -0.796 55.195 56.100 -0.181 0.000 0.906 47 R CB 1.305 31.486 30.300 -0.197 0.000 1.197 47 R HN -0.169 nan 8.270 nan 0.000 0.463 48 Q N 0.984 120.719 119.800 -0.109 0.000 2.235 48 Q HA 0.270 4.706 4.340 0.160 0.000 0.256 48 Q C 0.348 176.232 176.000 -0.193 0.000 0.951 48 Q CA -0.586 55.148 55.803 -0.114 0.000 0.890 48 Q CB 1.888 30.609 28.738 -0.028 0.000 1.279 48 Q HN 0.801 nan 8.270 nan 0.000 0.444 49 T N 0.322 114.683 114.554 -0.320 0.000 2.777 49 T HA -0.070 4.376 4.350 0.160 0.000 0.266 49 T C 0.059 174.377 174.700 -0.637 0.000 1.040 49 T CA 1.320 63.037 62.100 -0.638 0.000 1.141 49 T CB -0.001 68.227 68.868 -1.066 0.000 0.868 49 T HN 0.480 nan 8.240 nan 0.000 0.444 50 W N -0.535 120.750 121.300 -0.024 0.000 2.762 50 W HA 0.547 5.307 4.660 0.168 0.000 0.355 50 W C 1.265 177.779 176.519 -0.010 0.000 1.124 50 W CA -0.942 56.392 57.345 -0.019 0.000 1.141 50 W CB 1.015 30.459 29.460 -0.027 0.000 1.432 50 W HN -0.331 nan 8.180 nan 0.000 0.586 51 S N 0.079 115.946 115.700 0.279 0.000 2.501 51 S HA 0.128 4.694 4.470 0.160 0.000 0.220 51 S C 0.652 175.326 174.600 0.123 0.000 0.997 51 S CA 0.331 58.623 58.200 0.154 0.000 0.919 51 S CB -0.232 63.043 63.200 0.125 0.000 0.778 51 S HN 0.537 nan 8.310 nan 0.000 0.523 52 G N 2.094 110.971 108.800 0.129 0.000 2.462 52 G HA2 0.533 4.590 3.960 0.160 0.000 0.319 52 G HA3 0.533 4.590 3.960 0.160 0.000 0.319 52 G C -3.123 171.813 174.900 0.059 0.000 1.171 52 G CA -1.663 43.475 45.100 0.063 0.000 0.920 52 G HN 0.025 nan 8.290 nan 0.000 0.499 53 P HA 0.188 nan 4.420 nan 0.000 0.269 53 P C 0.736 178.046 177.300 0.017 0.000 1.209 53 P CA 0.035 63.156 63.100 0.034 0.000 0.776 53 P CB 0.880 32.596 31.700 0.026 0.000 0.876 54 G N 1.221 110.043 108.800 0.037 0.000 2.535 54 G HA2 0.238 4.294 3.960 0.160 0.000 0.282 54 G HA3 0.238 4.294 3.960 0.160 0.000 0.282 54 G C -0.461 174.412 174.900 -0.045 0.000 1.350 54 G CA -0.341 44.764 45.100 0.009 0.000 1.039 54 G HN 0.398 nan 8.290 nan 0.000 0.509 55 T N 0.761 115.226 114.554 -0.148 0.000 2.946 55 T HA 0.233 4.679 4.350 0.160 0.000 0.311 55 T C 0.765 175.467 174.700 0.005 0.000 1.063 55 T CA 0.356 62.307 62.100 -0.248 0.000 1.139 55 T CB 0.354 68.850 68.868 -0.619 0.000 0.994 55 T HN 0.434 nan 8.240 nan 0.000 0.547 56 T N 4.099 118.696 114.554 0.071 0.000 2.916 56 T HA 0.142 4.588 4.350 0.160 0.000 0.303 56 T C 0.744 175.660 174.700 0.361 0.000 1.025 56 T CA -0.483 61.749 62.100 0.221 0.000 1.142 56 T CB 0.222 69.256 68.868 0.277 0.000 0.947 56 T HN 0.590 nan 8.240 nan 0.000 0.544 57 K N 2.871 123.447 120.400 0.293 0.000 2.489 57 K HA 0.107 4.523 4.320 0.160 0.000 0.278 57 K C 0.130 176.867 176.600 0.228 0.000 1.000 57 K CA -0.222 56.221 56.287 0.259 0.000 1.012 57 K CB 0.338 32.905 32.500 0.111 0.000 0.903 57 K HN 0.620 nan 8.250 nan 0.000 0.485 58 R N 0.870 121.486 120.500 0.193 0.000 3.651 58 R HA -0.220 4.216 4.340 0.160 0.000 0.292 58 R C 0.432 176.805 176.300 0.122 0.000 1.161 58 R CA 0.630 56.789 56.100 0.100 0.000 0.787 58 R CB -2.199 28.109 30.300 0.014 0.000 1.249 58 R HN 0.795 nan 8.270 nan 0.000 0.476 59 F N 1.834 121.869 119.950 0.141 0.000 2.043 59 F HA -0.114 4.503 4.527 0.150 0.000 0.297 59 F C -0.643 175.048 175.800 -0.181 0.000 1.121 59 F CA 1.988 60.013 58.000 0.041 0.000 1.199 59 F CB -0.717 38.364 39.000 0.135 0.000 0.968 59 F HN 0.023 nan 8.300 nan 0.000 0.478 60 P HA -0.185 nan 4.420 nan 0.000 0.215 60 P C 1.286 178.005 177.300 -0.969 0.000 1.157 60 P CA 2.262 64.673 63.100 -1.148 0.000 0.868 60 P CB -0.082 31.274 31.700 -0.572 0.000 0.788 61 E N -1.121 118.783 120.200 -0.492 0.000 2.130 61 E HA -0.149 4.297 4.350 0.160 0.000 0.196 61 E C 1.943 178.341 176.600 -0.336 0.000 0.998 61 E CA 1.800 57.987 56.400 -0.355 0.000 0.806 61 E CB -1.028 28.555 29.700 -0.194 0.000 0.738 61 E HN 0.232 nan 8.360 nan 0.000 0.459 62 T N -0.220 114.132 114.554 -0.337 0.000 2.896 62 T HA -0.051 4.395 4.350 0.160 0.000 0.263 62 T C 1.936 176.439 174.700 -0.329 0.000 1.050 62 T CA 0.732 62.675 62.100 -0.262 0.000 1.140 62 T CB -0.028 68.732 68.868 -0.180 0.000 0.877 62 T HN -0.032 nan 8.240 nan 0.000 0.457 63 V N 1.242 120.825 119.914 -0.551 0.000 2.323 63 V HA -0.054 4.162 4.120 0.160 0.000 0.244 63 V C 2.376 178.318 176.094 -0.254 0.000 1.041 63 V CA 1.109 63.129 62.300 -0.467 0.000 1.025 63 V CB -0.529 30.900 31.823 -0.656 0.000 0.656 63 V HN 0.296 nan 8.190 nan 0.000 0.451 64 L N 0.602 121.607 121.223 -0.364 0.000 2.012 64 L HA -0.151 4.285 4.340 0.160 0.000 0.210 64 L C 2.533 179.342 176.870 -0.101 0.000 1.073 64 L CA 2.368 57.079 54.840 -0.214 0.000 0.748 64 L CB -0.895 40.972 42.059 -0.320 0.000 0.891 64 L HN 0.272 nan 8.230 nan 0.000 0.431 65 A N -0.835 121.913 122.820 -0.120 0.000 1.908 65 A HA -0.252 4.164 4.320 0.160 0.000 0.218 65 A C 2.432 180.045 177.584 0.048 0.000 1.181 65 A CA 1.943 53.955 52.037 -0.042 0.000 0.627 65 A CB -0.549 18.416 19.000 -0.059 0.000 0.818 65 A HN 0.452 nan 8.150 nan 0.000 0.445 66 R N -1.450 119.086 120.500 0.059 0.000 2.092 66 R HA -0.118 4.318 4.340 0.160 0.000 0.231 66 R C 2.356 178.861 176.300 0.342 0.000 1.119 66 R CA 1.271 57.521 56.100 0.251 0.000 0.970 66 R CB -0.757 29.606 30.300 0.106 0.000 0.864 66 R HN 0.687 nan 8.270 nan 0.000 0.440 67 c N 0.175 118.883 118.600 0.180 0.000 2.453 67 c HA -0.052 4.614 4.570 0.160 0.000 0.277 67 c C 2.568 176.750 174.090 0.152 0.000 1.262 67 c CA 0.599 57.026 56.329 0.164 0.000 1.718 67 c CB -0.715 41.859 42.510 0.107 0.000 2.031 67 c HN 0.276 nan 8.230 nan 0.000 0.480 68 V N 1.317 121.292 119.914 0.102 0.000 2.255 68 V HA -0.235 3.981 4.120 0.160 0.000 0.247 68 V C 2.729 178.876 176.094 0.089 0.000 1.051 68 V CA 2.392 64.737 62.300 0.075 0.000 1.018 68 V CB -0.843 31.002 31.823 0.037 0.000 0.641 68 V HN 0.562 nan 8.190 nan 0.000 0.445 69 K N -1.122 119.350 120.400 0.119 0.000 2.032 69 K HA -0.251 4.165 4.320 0.160 0.000 0.209 69 K C 2.229 178.869 176.600 0.067 0.000 1.048 69 K CA 2.202 58.553 56.287 0.107 0.000 0.927 69 K CB -0.342 32.263 32.500 0.175 0.000 0.712 69 K HN 0.566 nan 8.250 nan 0.000 0.441 70 Y N 1.294 121.579 120.300 -0.025 0.000 2.181 70 Y HA -0.235 4.415 4.550 0.167 0.000 0.288 70 Y C 2.473 178.406 175.900 0.056 0.000 1.146 70 Y CA 2.343 60.389 58.100 -0.090 0.000 1.164 70 Y CB -0.219 38.105 38.460 -0.226 0.000 0.982 70 Y HN 0.261 nan 8.280 nan 0.000 0.515 71 T N -3.133 111.546 114.554 0.210 0.000 3.023 71 T HA -0.062 4.384 4.350 0.160 0.000 0.266 71 T C 1.450 176.175 174.700 0.040 0.000 1.093 71 T CA 1.277 63.459 62.100 0.138 0.000 1.129 71 T CB -0.203 68.720 68.868 0.091 0.000 0.899 71 T HN 0.421 nan 8.240 nan 0.000 0.491 72 E N 0.483 120.688 120.200 0.007 0.000 2.230 72 E HA 0.190 4.636 4.350 0.160 0.000 0.192 72 E C 1.919 178.462 176.600 -0.095 0.000 0.987 72 E CA 0.474 56.858 56.400 -0.028 0.000 0.841 72 E CB -0.062 29.627 29.700 -0.018 0.000 0.783 72 E HN 0.521 nan 8.360 nan 0.000 0.481 73 I N 0.066 120.525 120.570 -0.186 0.000 2.400 73 I HA -0.112 4.154 4.170 0.160 0.000 0.248 73 I C 0.267 176.085 176.117 -0.499 0.000 1.109 73 I CA 0.619 61.700 61.300 -0.365 0.000 1.425 73 I CB 0.123 37.823 38.000 -0.500 0.000 1.094 73 I HN 0.025 nan 8.210 nan 0.000 0.425 74 H N 1.776 120.681 119.070 -0.275 0.000 2.594 74 H HA 0.154 4.810 4.556 0.166 0.000 0.304 74 H C -1.650 173.639 175.328 -0.064 0.000 1.068 74 H CA -1.868 54.060 56.048 -0.200 0.000 1.308 74 H CB 0.650 30.215 29.762 -0.328 0.000 1.409 74 H HN -0.015 nan 8.280 nan 0.000 0.460 75 P HA -0.175 nan 4.420 nan 0.000 0.221 75 P C 1.149 178.518 177.300 0.115 0.000 1.150 75 P CA 0.995 64.132 63.100 0.063 0.000 0.800 75 P CB 0.599 32.323 31.700 0.040 0.000 0.787 76 E N -0.349 119.938 120.200 0.144 0.000 2.274 76 E HA -0.080 4.366 4.350 0.160 0.000 0.194 76 E C 1.312 178.095 176.600 0.305 0.000 0.996 76 E CA 0.845 57.357 56.400 0.186 0.000 0.840 76 E CB -0.646 29.143 29.700 0.148 0.000 0.772 76 E HN 0.182 nan 8.360 nan 0.000 0.491 77 M N 0.772 120.501 119.600 0.215 0.000 2.505 77 M HA 0.192 4.768 4.480 0.160 0.000 0.230 77 M C 1.706 177.968 176.300 -0.063 0.000 1.153 77 M CA 0.145 55.492 55.300 0.079 0.000 0.997 77 M CB -0.436 32.281 32.600 0.196 0.000 1.606 77 M HN 0.072 nan 8.290 nan 0.000 0.481 78 R N 0.504 121.048 120.500 0.073 0.000 2.276 78 R HA -0.073 4.363 4.340 0.160 0.000 0.203 78 R C 1.712 178.030 176.300 0.030 0.000 1.017 78 R CA 0.740 56.869 56.100 0.049 0.000 1.010 78 R CB 0.030 30.380 30.300 0.083 0.000 0.900 78 R HN 0.495 nan 8.270 nan 0.000 0.469 79 H N -1.779 117.326 119.070 0.058 0.000 2.543 79 H HA 0.117 4.768 4.556 0.159 0.000 0.269 79 H C -0.129 175.231 175.328 0.052 0.000 1.005 79 H CA -0.111 55.966 56.048 0.048 0.000 1.146 79 H CB -0.199 29.588 29.762 0.042 0.000 1.353 79 H HN -0.100 nan 8.280 nan 0.000 0.595 80 V N 2.464 122.200 119.914 -0.297 0.000 2.439 80 V HA 0.023 4.239 4.120 0.160 0.000 0.282 80 V C 0.252 176.322 176.094 -0.040 0.000 1.039 80 V CA -0.671 61.511 62.300 -0.196 0.000 0.913 80 V CB 1.805 33.479 31.823 -0.248 0.000 0.983 80 V HN 0.285 nan 8.190 nan 0.000 0.460 81 D N 3.414 123.819 120.400 0.008 0.000 2.339 81 D HA 0.113 4.849 4.640 0.160 0.000 0.241 81 D C 0.838 177.169 176.300 0.052 0.000 1.183 81 D CA -0.097 53.925 54.000 0.035 0.000 0.859 81 D CB 1.435 42.263 40.800 0.046 0.000 1.067 81 D HN 0.600 nan 8.370 nan 0.000 0.484 82 c N 3.030 121.663 118.600 0.056 0.000 2.440 82 c HA -0.119 4.547 4.570 0.160 0.000 0.278 82 c C 2.396 176.561 174.090 0.126 0.000 1.295 82 c CA 0.501 56.878 56.329 0.080 0.000 1.738 82 c CB -0.502 42.044 42.510 0.061 0.000 1.987 82 c HN 0.700 nan 8.230 nan 0.000 0.492 83 Q N 0.836 120.704 119.800 0.112 0.000 2.123 83 Q HA -0.092 4.344 4.340 0.160 0.000 0.199 83 Q C 2.242 178.345 176.000 0.171 0.000 0.966 83 Q CA 1.955 57.853 55.803 0.159 0.000 0.845 83 Q CB -0.390 28.412 28.738 0.106 0.000 0.907 83 Q HN 0.526 nan 8.270 nan 0.000 0.439 84 S N -0.951 114.816 115.700 0.111 0.000 2.368 84 S HA -0.115 4.451 4.470 0.160 0.000 0.225 84 S C 1.796 176.451 174.600 0.092 0.000 1.030 84 S CA 1.210 59.461 58.200 0.083 0.000 0.999 84 S CB -0.296 62.941 63.200 0.061 0.000 0.844 84 S HN 0.291 nan 8.310 nan 0.000 0.459 85 V N 1.264 121.249 119.914 0.118 0.000 2.295 85 V HA -0.178 4.038 4.120 0.160 0.000 0.246 85 V C 1.918 178.133 176.094 0.203 0.000 1.049 85 V CA 1.645 64.025 62.300 0.133 0.000 1.024 85 V CB -0.697 31.206 31.823 0.133 0.000 0.648 85 V HN 0.744 nan 8.190 nan 0.000 0.447 86 W N 1.312 122.651 121.300 0.066 0.000 2.335 86 W HA -0.222 4.531 4.660 0.153 0.000 0.311 86 W C 2.049 178.623 176.519 0.092 0.000 1.213 86 W CA 1.930 59.312 57.345 0.061 0.000 1.274 86 W CB -0.278 29.173 29.460 -0.016 0.000 1.148 86 W HN 0.339 nan 8.180 nan 0.000 0.498 87 D N 0.754 121.086 120.400 -0.114 0.000 2.149 87 D HA -0.164 4.572 4.640 0.160 0.000 0.198 87 D C 2.287 178.459 176.300 -0.212 0.000 0.990 87 D CA 2.058 55.928 54.000 -0.217 0.000 0.839 87 D CB -0.640 40.142 40.800 -0.030 0.000 0.948 87 D HN 0.239 nan 8.370 nan 0.000 0.460 88 A N -0.275 122.488 122.820 -0.095 0.000 1.975 88 A HA -0.057 4.359 4.320 0.160 0.000 0.215 88 A C 1.934 179.504 177.584 -0.023 0.000 1.170 88 A CA 0.293 52.298 52.037 -0.053 0.000 0.656 88 A CB -0.526 18.472 19.000 -0.002 0.000 0.821 88 A HN 0.117 nan 8.150 nan 0.000 0.449 89 F N 0.945 120.774 119.950 -0.201 0.000 2.060 89 F HA -0.061 4.560 4.527 0.157 0.000 0.295 89 F C 2.146 177.802 175.800 -0.241 0.000 1.120 89 F CA 1.657 59.567 58.000 -0.150 0.000 1.205 89 F CB -0.512 38.365 39.000 -0.205 0.000 0.986 89 F HN 0.109 nan 8.300 nan 0.000 0.470 90 K N -0.390 119.696 120.400 -0.523 0.000 2.034 90 K HA -0.204 4.212 4.320 0.160 0.000 0.214 90 K C 2.178 178.452 176.600 -0.542 0.000 1.051 90 K CA 1.579 57.418 56.287 -0.746 0.000 0.931 90 K CB -1.133 30.848 32.500 -0.865 0.000 0.715 90 K HN 0.429 nan 8.250 nan 0.000 0.446 91 G N 0.190 108.788 108.800 -0.337 0.000 2.535 91 G HA2 -0.182 3.874 3.960 0.160 0.000 0.218 91 G HA3 -0.182 3.874 3.960 0.160 0.000 0.218 91 G C 1.384 176.177 174.900 -0.179 0.000 1.122 91 G CA 0.852 45.812 45.100 -0.232 0.000 0.769 91 G HN 0.376 nan 8.290 nan 0.000 0.549 92 A N 0.519 123.260 122.820 -0.133 0.000 1.968 92 A HA 0.259 4.675 4.320 0.160 0.000 0.217 92 A C 1.901 179.447 177.584 -0.062 0.000 1.169 92 A CA 1.508 53.428 52.037 -0.196 0.000 0.638 92 A CB -0.256 18.444 19.000 -0.499 0.000 0.812 92 A HN 0.825 nan 8.150 nan 0.000 0.446 93 F N -3.455 116.454 119.950 -0.070 0.000 2.834 93 F HA 0.499 5.127 4.527 0.168 0.000 0.332 93 F C 0.111 175.931 175.800 0.033 0.000 1.056 93 F CA -1.111 56.900 58.000 0.018 0.000 1.178 93 F CB 0.242 39.346 39.000 0.174 0.000 1.037 93 F HN -0.183 nan 8.300 nan 0.000 0.580 94 I N 2.482 122.630 120.570 -0.704 0.000 2.710 94 I HA 0.015 4.281 4.170 0.160 0.000 0.286 94 I C 1.257 177.267 176.117 -0.179 0.000 1.181 94 I CA 0.718 61.720 61.300 -0.496 0.000 1.430 94 I CB 0.424 38.101 38.000 -0.539 0.000 1.367 94 I HN 0.534 nan 8.210 nan 0.000 0.577 95 S N 3.010 118.661 115.700 -0.082 0.000 3.382 95 S HA -0.184 4.382 4.470 0.160 0.000 0.293 95 S C 0.348 174.984 174.600 0.059 0.000 1.262 95 S CA 1.045 59.220 58.200 -0.042 0.000 0.969 95 S CB -0.779 62.371 63.200 -0.083 0.000 1.136 95 S HN 0.667 nan 8.310 nan 0.000 0.635 96 K N 0.601 121.074 120.400 0.122 0.000 2.281 96 K HA 0.368 4.784 4.320 0.160 0.000 0.242 96 K C -0.202 176.566 176.600 0.280 0.000 0.971 96 K CA -0.876 55.547 56.287 0.226 0.000 0.834 96 K CB 0.810 33.393 32.500 0.138 0.000 1.181 96 K HN 0.222 nan 8.250 nan 0.000 0.435 97 H N 4.211 123.410 119.070 0.215 0.000 2.899 97 H HA 0.064 4.715 4.556 0.159 0.000 0.303 97 H C -1.870 173.502 175.328 0.072 0.000 1.042 97 H CA -1.530 54.600 56.048 0.136 0.000 1.479 97 H CB 1.077 30.804 29.762 -0.057 0.000 1.493 97 H HN 0.277 nan 8.280 nan 0.000 0.534 98 P HA -0.002 nan 4.420 nan 0.000 0.247 98 P C 0.443 177.688 177.300 -0.092 0.000 1.225 98 P CA 0.384 63.452 63.100 -0.054 0.000 0.768 98 P CB -0.193 31.372 31.700 -0.224 0.000 1.020 99 c N -1.189 117.531 118.600 0.200 0.000 3.104 99 c HA 0.263 4.929 4.570 0.160 0.000 0.284 99 c C 1.221 175.310 174.090 -0.003 0.000 1.326 99 c CA 0.012 56.354 56.329 0.022 0.000 1.725 99 c CB -1.026 41.494 42.510 0.016 0.000 2.156 99 c HN 0.170 nan 8.230 nan 0.000 0.638 100 D N 0.623 121.055 120.400 0.054 0.000 2.650 100 D HA 0.194 4.930 4.640 0.160 0.000 0.265 100 D C 0.272 176.589 176.300 0.029 0.000 1.339 100 D CA 0.031 54.027 54.000 -0.006 0.000 0.816 100 D CB -0.001 40.774 40.800 -0.042 0.000 1.091 100 D HN 0.122 nan 8.370 nan 0.000 0.483 101 I N 1.635 122.233 120.570 0.046 0.000 2.575 101 I HA 0.196 4.462 4.170 0.160 0.000 0.285 101 I C 1.119 177.276 176.117 0.066 0.000 1.085 101 I CA 0.031 61.370 61.300 0.065 0.000 1.403 101 I CB 0.818 38.886 38.000 0.112 0.000 1.409 101 I HN 0.036 nan 8.210 nan 0.000 0.557 102 T N 0.691 115.279 114.554 0.057 0.000 2.930 102 T HA 0.389 4.835 4.350 0.160 0.000 0.290 102 T C 0.766 175.537 174.700 0.118 0.000 1.052 102 T CA -0.730 61.411 62.100 0.068 0.000 1.017 102 T CB 2.217 71.105 68.868 0.032 0.000 1.137 102 T HN 0.572 nan 8.240 nan 0.000 0.511 103 E N 0.218 120.486 120.200 0.113 0.000 2.110 103 E HA -0.163 4.283 4.350 0.160 0.000 0.193 103 E C 1.642 178.310 176.600 0.113 0.000 0.988 103 E CA 1.455 57.936 56.400 0.134 0.000 0.804 103 E CB -0.043 29.702 29.700 0.074 0.000 0.745 103 E HN 0.781 nan 8.360 nan 0.000 0.458 104 E N 0.743 120.978 120.200 0.059 0.000 2.153 104 E HA -0.194 4.252 4.350 0.160 0.000 0.194 104 E C 1.618 178.225 176.600 0.013 0.000 0.988 104 E CA 1.181 57.601 56.400 0.033 0.000 0.811 104 E CB -0.096 29.613 29.700 0.015 0.000 0.746 104 E HN 0.249 nan 8.360 nan 0.000 0.466 105 D N -0.212 120.176 120.400 -0.020 0.000 2.158 105 D HA -0.180 4.556 4.640 0.160 0.000 0.197 105 D C 1.050 177.232 176.300 -0.196 0.000 0.995 105 D CA 1.167 55.087 54.000 -0.135 0.000 0.846 105 D CB -0.100 40.568 40.800 -0.220 0.000 0.941 105 D HN 0.376 nan 8.370 nan 0.000 0.456 106 Y N 0.409 120.728 120.300 0.032 0.000 2.466 106 Y HA 0.038 4.703 4.550 0.190 0.000 0.272 106 Y C 2.180 178.060 175.900 -0.033 0.000 1.169 106 Y CA -0.269 57.832 58.100 0.003 0.000 1.285 106 Y CB 0.468 38.929 38.460 0.002 0.000 1.078 106 Y HN -0.176 nan 8.280 nan 0.000 0.523 107 Q N 0.165 120.018 119.800 0.088 0.000 2.079 107 Q HA -0.091 4.345 4.340 0.160 0.000 0.200 107 Q C -0.636 175.381 176.000 0.029 0.000 0.974 107 Q CA 1.170 57.000 55.803 0.046 0.000 0.840 107 Q CB -1.641 27.113 28.738 0.027 0.000 0.898 107 Q HN 0.391 nan 8.270 nan 0.000 0.430 108 P HA -0.162 nan 4.420 nan 0.000 0.214 108 P C 1.687 178.998 177.300 0.018 0.000 1.163 108 P CA 0.840 63.948 63.100 0.012 0.000 0.889 108 P CB -0.183 31.515 31.700 -0.003 0.000 0.790 109 L N -1.318 119.922 121.223 0.028 0.000 2.013 109 L HA -0.192 4.244 4.340 0.160 0.000 0.212 109 L C 2.242 179.111 176.870 -0.002 0.000 1.073 109 L CA 2.124 56.972 54.840 0.014 0.000 0.753 109 L CB -1.249 40.816 42.059 0.010 0.000 0.890 109 L HN -0.097 nan 8.230 nan 0.000 0.432 110 M N -0.886 118.714 119.600 -0.001 0.000 2.159 110 M HA -0.219 4.357 4.480 0.160 0.000 0.263 110 M C 2.277 178.574 176.300 -0.005 0.000 1.063 110 M CA 1.519 56.803 55.300 -0.027 0.000 1.110 110 M CB -1.080 31.505 32.600 -0.026 0.000 1.374 110 M HN 0.338 nan 8.290 nan 0.000 0.411 111 K N 0.691 121.097 120.400 0.010 0.000 2.031 111 K HA -0.061 4.355 4.320 0.160 0.000 0.205 111 K C 2.003 178.623 176.600 0.034 0.000 1.049 111 K CA 0.944 57.244 56.287 0.021 0.000 0.939 111 K CB -0.095 32.418 32.500 0.022 0.000 0.717 111 K HN 0.283 nan 8.250 nan 0.000 0.438 112 L N -0.058 121.184 121.223 0.032 0.000 2.191 112 L HA -0.107 4.329 4.340 0.160 0.000 0.212 112 L C 2.117 179.010 176.870 0.038 0.000 1.103 112 L CA 1.254 56.120 54.840 0.043 0.000 0.769 112 L CB -0.324 41.758 42.059 0.037 0.000 0.908 112 L HN 0.340 nan 8.230 nan 0.000 0.438 113 G N -1.243 107.568 108.800 0.019 0.000 3.141 113 G HA2 -0.012 4.044 3.960 0.160 0.000 0.218 113 G HA3 -0.012 4.044 3.960 0.160 0.000 0.218 113 G C 0.541 175.452 174.900 0.018 0.000 1.170 113 G CA -0.182 44.919 45.100 0.001 0.000 0.769 113 G HN 0.185 nan 8.290 nan 0.000 0.546 114 T N 0.701 115.281 114.554 0.044 0.000 2.867 114 T HA 0.163 4.609 4.350 0.160 0.000 0.290 114 T C -0.083 174.663 174.700 0.077 0.000 1.025 114 T CA 0.770 62.902 62.100 0.053 0.000 1.146 114 T CB 0.871 69.775 68.868 0.060 0.000 1.024 114 T HN 0.438 nan 8.240 nan 0.000 0.519 115 Q N 1.501 121.339 119.800 0.063 0.000 2.309 115 Q HA 0.331 4.767 4.340 0.160 0.000 0.273 115 Q C -1.331 174.702 176.000 0.054 0.000 1.040 115 Q CA -0.611 55.237 55.803 0.076 0.000 0.834 115 Q CB 1.688 30.467 28.738 0.069 0.000 1.345 115 Q HN 0.614 nan 8.270 nan 0.000 0.414 116 T N 2.856 117.434 114.554 0.040 0.000 2.771 116 T HA 0.487 4.933 4.350 0.160 0.000 0.291 116 T C -0.309 174.372 174.700 -0.030 0.000 0.954 116 T CA -0.394 61.707 62.100 0.003 0.000 1.045 116 T CB 0.657 69.520 68.868 -0.007 0.000 0.917 116 T HN 0.427 nan 8.240 nan 0.000 0.484 117 V N 2.043 121.913 119.914 -0.072 0.000 2.864 117 V HA 0.702 4.918 4.120 0.160 0.000 0.314 117 V C -2.859 173.081 176.094 -0.258 0.000 1.073 117 V CA -3.165 59.008 62.300 -0.211 0.000 0.956 117 V CB 1.132 32.856 31.823 -0.165 0.000 1.023 117 V HN 0.489 nan 8.190 nan 0.000 0.435 118 P HA 0.174 nan 4.420 nan 0.000 0.261 118 P C 0.982 178.190 177.300 -0.154 0.000 1.203 118 P CA 0.016 62.979 63.100 -0.228 0.000 0.767 118 P CB 0.281 31.845 31.700 -0.226 0.000 0.785 119 c N 1.816 120.355 118.600 -0.101 0.000 2.432 119 c HA -0.063 4.603 4.570 0.160 0.000 0.280 119 c C 1.685 175.735 174.090 -0.066 0.000 1.353 119 c CA 0.588 56.858 56.329 -0.099 0.000 1.766 119 c CB -1.356 41.105 42.510 -0.081 0.000 1.924 119 c HN 0.554 nan 8.230 nan 0.000 0.509 120 N N 0.892 119.581 118.700 -0.018 0.000 2.398 120 N HA -0.006 4.830 4.740 0.160 0.000 0.188 120 N C 0.668 176.237 175.510 0.099 0.000 1.122 120 N CA 0.316 53.382 53.050 0.026 0.000 0.866 120 N CB -0.510 37.998 38.487 0.035 0.000 0.970 120 N HN 0.648 nan 8.380 nan 0.000 0.462 121 K N 0.682 121.158 120.400 0.126 0.000 2.726 121 K HA 0.372 4.788 4.320 0.160 0.000 0.209 121 K C -0.246 176.563 176.600 0.348 0.000 1.082 121 K CA -0.241 56.215 56.287 0.280 0.000 1.081 121 K CB 0.891 33.639 32.500 0.413 0.000 0.830 121 K HN 0.127 nan 8.250 nan 0.000 0.470 122 I N 2.064 122.742 120.570 0.180 0.000 2.428 122 I HA 0.152 4.418 4.170 0.160 0.000 0.289 122 I C -0.555 175.659 176.117 0.161 0.000 1.019 122 I CA -0.939 60.442 61.300 0.135 0.000 1.351 122 I CB 0.974 38.871 38.000 -0.171 0.000 1.412 122 I HN 0.005 nan 8.210 nan 0.000 0.513 123 L N 8.233 129.604 121.223 0.246 0.000 2.319 123 L HA 0.522 4.958 4.340 0.160 0.000 0.281 123 L C -0.833 176.171 176.870 0.225 0.000 1.005 123 L CA -0.089 54.838 54.840 0.144 0.000 0.828 123 L CB 0.992 43.123 42.059 0.119 0.000 1.227 123 L HN 0.430 nan 8.230 nan 0.000 0.415 124 L N 4.753 126.024 121.223 0.079 0.000 2.431 124 L HA 0.653 5.089 4.340 0.160 0.000 0.260 124 L C -0.614 176.235 176.870 -0.035 0.000 1.098 124 L CA -0.599 54.267 54.840 0.043 0.000 0.800 124 L CB 1.208 43.260 42.059 -0.012 0.000 1.210 124 L HN 0.717 nan 8.230 nan 0.000 0.465 125 W N -0.451 120.733 121.300 -0.194 0.000 3.146 125 W HA 0.587 5.366 4.660 0.199 0.000 0.319 125 W C -1.710 174.677 176.519 -0.220 0.000 1.258 125 W CA -0.864 56.333 57.345 -0.246 0.000 1.189 125 W CB 1.437 30.827 29.460 -0.118 0.000 1.412 125 W HN 0.394 nan 8.180 nan 0.000 0.567 126 S N 1.443 117.174 115.700 0.051 0.000 2.776 126 S HA 0.499 5.065 4.470 0.160 0.000 0.284 126 S C 0.063 174.803 174.600 0.234 0.000 1.160 126 S CA -0.398 57.822 58.200 0.033 0.000 1.051 126 S CB 0.613 63.804 63.200 -0.014 0.000 1.037 126 S HN 0.651 nan 8.310 nan 0.000 0.485 127 R N 1.923 122.641 120.500 0.362 0.000 3.872 127 R HA -0.143 4.293 4.340 0.160 0.000 0.341 127 R C -0.170 176.242 176.300 0.186 0.000 1.172 127 R CA 1.254 57.495 56.100 0.234 0.000 0.901 127 R CB -1.926 28.437 30.300 0.105 0.000 1.422 127 R HN 0.669 nan 8.270 nan 0.000 0.523 128 I N -0.339 120.377 120.570 0.243 0.000 2.908 128 I HA 0.099 4.365 4.170 0.160 0.000 0.319 128 I C 1.113 177.138 176.117 -0.154 0.000 1.471 128 I CA -0.434 60.903 61.300 0.063 0.000 0.809 128 I CB 0.133 38.177 38.000 0.074 0.000 2.186 128 I HN 0.134 nan 8.210 nan 0.000 0.607 129 K N 0.854 121.045 120.400 -0.349 0.000 2.057 129 K HA -0.156 4.260 4.320 0.160 0.000 0.206 129 K C 0.999 177.379 176.600 -0.366 0.000 1.050 129 K CA 2.034 57.799 56.287 -0.870 0.000 0.935 129 K CB 0.223 32.310 32.500 -0.688 0.000 0.715 129 K HN 0.441 nan 8.250 nan 0.000 0.439 130 D N 0.956 121.242 120.400 -0.189 0.000 2.117 130 D HA -0.167 4.569 4.640 0.160 0.000 0.198 130 D C 1.783 178.073 176.300 -0.016 0.000 0.982 130 D CA 0.704 54.656 54.000 -0.081 0.000 0.828 130 D CB -0.081 40.688 40.800 -0.052 0.000 0.967 130 D HN 0.155 nan 8.370 nan 0.000 0.464 131 L N 0.372 121.589 121.223 -0.010 0.000 2.109 131 L HA -0.040 4.396 4.340 0.160 0.000 0.207 131 L C 2.071 178.990 176.870 0.082 0.000 1.086 131 L CA 1.055 55.933 54.840 0.064 0.000 0.760 131 L CB -0.412 41.701 42.059 0.089 0.000 0.910 131 L HN -0.037 nan 8.230 nan 0.000 0.437 132 A N -0.587 122.199 122.820 -0.056 0.000 1.877 132 A HA -0.262 4.154 4.320 0.160 0.000 0.216 132 A C 1.844 179.350 177.584 -0.130 0.000 1.186 132 A CA 1.772 53.733 52.037 -0.128 0.000 0.620 132 A CB -0.800 17.942 19.000 -0.429 0.000 0.822 132 A HN 0.584 nan 8.150 nan 0.000 0.443 133 H N -0.998 118.012 119.070 -0.099 0.000 2.395 133 H HA -0.015 4.612 4.556 0.118 0.000 0.299 133 H C 2.199 177.543 175.328 0.028 0.000 1.070 133 H CA 1.444 57.477 56.048 -0.025 0.000 1.356 133 H CB -0.175 29.535 29.762 -0.086 0.000 1.401 133 H HN 0.587 nan 8.280 nan 0.000 0.524 134 Q N -0.378 119.496 119.800 0.122 0.000 2.112 134 Q HA -0.200 4.236 4.340 0.160 0.000 0.206 134 Q C 1.858 177.905 176.000 0.078 0.000 0.987 134 Q CA 1.700 57.553 55.803 0.083 0.000 0.858 134 Q CB -0.201 28.584 28.738 0.078 0.000 0.905 134 Q HN 0.465 nan 8.270 nan 0.000 0.420 135 F N 0.898 120.840 119.950 -0.012 0.000 2.046 135 F HA -0.253 4.367 4.527 0.154 0.000 0.297 135 F C 2.479 178.255 175.800 -0.040 0.000 1.123 135 F CA 2.010 59.999 58.000 -0.018 0.000 1.199 135 F CB -0.598 38.458 39.000 0.093 0.000 0.972 135 F HN 0.110 nan 8.300 nan 0.000 0.474 136 T N -2.041 112.537 114.554 0.039 0.000 3.007 136 T HA -0.175 4.271 4.350 0.160 0.000 0.270 136 T C 1.656 176.263 174.700 -0.155 0.000 1.107 136 T CA 1.218 63.242 62.100 -0.127 0.000 1.118 136 T CB -0.409 68.451 68.868 -0.012 0.000 0.889 136 T HN 0.304 nan 8.240 nan 0.000 0.506 137 Q N 0.697 120.447 119.800 -0.084 0.000 2.123 137 Q HA 0.066 4.502 4.340 0.160 0.000 0.199 137 Q C 2.232 178.161 176.000 -0.120 0.000 0.966 137 Q CA 1.197 56.966 55.803 -0.057 0.000 0.845 137 Q CB -0.334 28.399 28.738 -0.009 0.000 0.907 137 Q HN 0.545 nan 8.270 nan 0.000 0.439 138 V N -0.460 119.339 119.914 -0.191 0.000 2.436 138 V HA -0.110 4.106 4.120 0.160 0.000 0.240 138 V C 2.122 178.047 176.094 -0.282 0.000 1.040 138 V CA 0.979 63.150 62.300 -0.215 0.000 1.052 138 V CB -0.478 31.208 31.823 -0.229 0.000 0.707 138 V HN 0.238 nan 8.190 nan 0.000 0.469 139 Q N 0.235 119.761 119.800 -0.457 0.000 1.975 139 Q HA -0.207 4.229 4.340 0.160 0.000 0.205 139 Q C 2.014 177.840 176.000 -0.289 0.000 0.990 139 Q CA 1.869 57.411 55.803 -0.435 0.000 0.845 139 Q CB -0.375 27.972 28.738 -0.652 0.000 0.913 139 Q HN 0.499 nan 8.270 nan 0.000 0.420 140 R N -0.454 119.854 120.500 -0.320 0.000 3.943 140 R HA -0.195 4.241 4.340 0.160 0.000 0.459 140 R C 0.838 176.920 176.300 -0.362 0.000 0.939 140 R CA 1.581 57.503 56.100 -0.296 0.000 1.515 140 R CB -1.814 28.391 30.300 -0.157 0.000 2.164 140 R HN 0.319 nan 8.270 nan 0.000 0.516 141 D N -0.576 119.665 120.400 -0.264 0.000 2.178 141 D HA 0.025 4.761 4.640 0.160 0.000 0.202 141 D C 0.603 176.834 176.300 -0.116 0.000 0.974 141 D CA 1.427 55.363 54.000 -0.106 0.000 0.841 141 D CB 0.136 40.906 40.800 -0.050 0.000 0.953 141 D HN 0.457 nan 8.370 nan 0.000 0.478 142 M N -0.878 118.523 119.600 -0.331 0.000 2.662 142 M HA 0.393 4.969 4.480 0.160 0.000 0.310 142 M C -1.198 174.800 176.300 -0.505 0.000 1.204 142 M CA -0.750 54.478 55.300 -0.120 0.000 0.891 142 M CB 2.701 35.442 32.600 0.235 0.000 1.732 142 M HN -0.317 nan 8.290 nan 0.000 0.467 143 F N 0.013 120.103 119.950 0.234 0.000 2.499 143 F HA 0.445 5.060 4.527 0.146 0.000 0.333 143 F C 0.610 176.648 175.800 0.396 0.000 1.138 143 F CA -0.933 57.238 58.000 0.287 0.000 0.945 143 F CB 1.664 40.843 39.000 0.298 0.000 1.181 143 F HN 0.507 nan 8.300 nan 0.000 0.435 144 T N -0.361 114.441 114.554 0.414 0.000 2.824 144 T HA 0.228 4.674 4.350 0.160 0.000 0.277 144 T C 0.971 175.820 174.700 0.248 0.000 0.975 144 T CA -0.734 61.622 62.100 0.427 0.000 0.966 144 T CB 1.119 70.119 68.868 0.221 0.000 1.054 144 T HN 0.565 nan 8.240 nan 0.000 0.533 145 L N 0.551 121.671 121.223 -0.173 0.000 2.131 145 L HA 0.041 4.477 4.340 0.160 0.000 0.210 145 L C 2.145 179.017 176.870 0.004 0.000 1.092 145 L CA 1.822 56.234 54.840 -0.712 0.000 0.759 145 L CB -1.453 40.281 42.059 -0.542 0.000 0.903 145 L HN 0.757 nan 8.230 nan 0.000 0.435 146 E N -0.109 120.300 120.200 0.348 0.000 2.472 146 E HA -0.122 4.324 4.350 0.160 0.000 0.200 146 E C 1.256 178.119 176.600 0.439 0.000 1.046 146 E CA 0.867 57.538 56.400 0.452 0.000 0.871 146 E CB -0.301 29.711 29.700 0.521 0.000 0.806 146 E HN 0.568 nan 8.360 nan 0.000 0.533 147 D N -0.081 120.548 120.400 0.382 0.000 2.339 147 D HA -0.004 4.732 4.640 0.160 0.000 0.217 147 D C 0.481 177.003 176.300 0.370 0.000 1.050 147 D CA 0.405 54.657 54.000 0.419 0.000 0.856 147 D CB 0.193 41.230 40.800 0.395 0.000 0.922 147 D HN 0.216 nan 8.370 nan 0.000 0.518 148 T N -1.722 112.956 114.554 0.206 0.000 2.912 148 T HA 0.242 4.688 4.350 0.160 0.000 0.280 148 T C 1.276 175.803 174.700 -0.289 0.000 0.989 148 T CA -0.822 61.305 62.100 0.046 0.000 0.995 148 T CB 1.919 70.807 68.868 0.032 0.000 1.077 148 T HN -0.186 nan 8.240 nan 0.000 0.531 149 L N 1.074 121.963 121.223 -0.558 0.000 1.970 149 L HA 0.025 4.461 4.340 0.160 0.000 0.212 149 L C 2.394 179.092 176.870 -0.287 0.000 1.071 149 L CA 1.635 55.963 54.840 -0.854 0.000 0.751 149 L CB -1.397 40.365 42.059 -0.495 0.000 0.889 149 L HN 0.829 nan 8.230 nan 0.000 0.432 150 L N -0.416 120.731 121.223 -0.128 0.000 2.013 150 L HA -0.211 4.225 4.340 0.160 0.000 0.212 150 L C 2.563 179.507 176.870 0.123 0.000 1.073 150 L CA 1.610 56.452 54.840 0.005 0.000 0.753 150 L CB -1.659 40.360 42.059 -0.067 0.000 0.890 150 L HN 0.529 nan 8.230 nan 0.000 0.432 151 G N -1.445 107.423 108.800 0.113 0.000 2.422 151 G HA2 -0.332 3.724 3.960 0.160 0.000 0.218 151 G HA3 -0.332 3.724 3.960 0.160 0.000 0.218 151 G C 1.496 176.620 174.900 0.374 0.000 1.146 151 G CA 0.788 46.080 45.100 0.319 0.000 0.769 151 G HN 0.375 nan 8.290 nan 0.000 0.547 152 Y N 0.913 121.276 120.300 0.105 0.000 2.163 152 Y HA 0.036 4.676 4.550 0.149 0.000 0.288 152 Y C 2.639 178.600 175.900 0.101 0.000 1.136 152 Y CA 1.116 59.287 58.100 0.119 0.000 1.147 152 Y CB -0.128 38.356 38.460 0.040 0.000 0.987 152 Y HN 0.069 nan 8.280 nan 0.000 0.509 153 L N -0.488 120.854 121.223 0.198 0.000 2.129 153 L HA -0.267 4.169 4.340 0.160 0.000 0.212 153 L C 2.372 179.246 176.870 0.006 0.000 1.087 153 L CA 1.491 56.384 54.840 0.087 0.000 0.757 153 L CB -0.661 41.481 42.059 0.138 0.000 0.896 153 L HN 0.410 nan 8.230 nan 0.000 0.434 154 A N -2.031 120.837 122.820 0.080 0.000 2.167 154 A HA -0.005 4.411 4.320 0.160 0.000 0.208 154 A C 0.586 178.453 177.584 0.473 0.000 1.198 154 A CA -0.273 51.821 52.037 0.095 0.000 0.863 154 A CB -0.030 18.757 19.000 -0.355 0.000 0.904 154 A HN 0.233 nan 8.150 nan 0.000 0.484 155 D N 1.581 122.252 120.400 0.452 0.000 2.662 155 D HA 0.076 4.812 4.640 0.160 0.000 0.237 155 D C -0.207 176.236 176.300 0.237 0.000 1.154 155 D CA 1.320 55.547 54.000 0.378 0.000 0.861 155 D CB -0.024 40.875 40.800 0.166 0.000 1.146 155 D HN 0.267 nan 8.370 nan 0.000 0.518 156 D N 1.348 121.896 120.400 0.246 0.000 3.070 156 D HA -0.175 4.561 4.640 0.160 0.000 0.210 156 D C -0.313 176.109 176.300 0.204 0.000 1.103 156 D CA 0.483 54.572 54.000 0.148 0.000 0.980 156 D CB -1.154 39.680 40.800 0.056 0.000 1.100 156 D HN 0.400 nan 8.370 nan 0.000 0.423 157 L N 0.062 121.497 121.223 0.354 0.000 2.334 157 L HA 0.566 5.002 4.340 0.160 0.000 0.272 157 L C 0.644 177.785 176.870 0.452 0.000 1.020 157 L CA -0.271 54.827 54.840 0.429 0.000 0.812 157 L CB 2.074 44.472 42.059 0.565 0.000 1.264 157 L HN -0.199 nan 8.230 nan 0.000 0.439 158 T N 0.743 115.460 114.554 0.272 0.000 2.876 158 T HA 0.623 5.069 4.350 0.160 0.000 0.289 158 T C -1.429 173.163 174.700 -0.182 0.000 1.014 158 T CA -0.399 61.686 62.100 -0.026 0.000 0.986 158 T CB 1.403 70.224 68.868 -0.077 0.000 1.021 158 T HN 0.601 nan 8.240 nan 0.000 0.458 159 W N 1.534 122.482 121.300 -0.586 0.000 3.372 159 W HA 0.668 5.404 4.660 0.127 0.000 0.315 159 W C -1.294 174.812 176.519 -0.689 0.000 1.223 159 W CA -1.283 55.494 57.345 -0.946 0.000 1.202 159 W CB 0.117 28.562 29.460 -1.693 0.000 1.367 159 W HN 0.980 nan 8.180 nan 0.000 0.531 160 c N 1.507 119.911 118.600 -0.326 0.000 3.303 160 c HA 0.980 5.646 4.570 0.160 0.000 0.340 160 c C 0.387 174.640 174.090 0.271 0.000 1.274 160 c CA 0.038 56.332 56.329 -0.058 0.000 1.234 160 c CB 1.364 43.778 42.510 -0.161 0.000 1.532 160 c HN 1.532 nan 8.230 nan 0.000 0.483 161 G N 0.323 109.364 108.800 0.400 0.000 3.039 161 G HA2 0.854 4.910 3.960 0.160 0.000 0.159 161 G HA3 0.854 4.910 3.960 0.160 0.000 0.159 161 G C -1.092 173.912 174.900 0.173 0.000 1.284 161 G CA -0.503 44.749 45.100 0.254 0.000 0.996 161 G HN 0.978 nan 8.290 nan 0.000 0.592 162 E N -1.381 118.898 120.200 0.132 0.000 2.390 162 E HA 0.360 4.806 4.350 0.160 0.000 0.277 162 E C -1.825 174.860 176.600 0.141 0.000 0.939 162 E CA -0.738 55.736 56.400 0.123 0.000 0.769 162 E CB 2.822 32.573 29.700 0.086 0.000 1.251 162 E HN 0.274 nan 8.360 nan 0.000 0.450 163 F N 2.068 122.013 119.950 -0.008 0.000 2.399 163 F HA 0.186 4.808 4.527 0.159 0.000 0.342 163 F C 0.637 176.451 175.800 0.024 0.000 1.106 163 F CA 0.265 58.282 58.000 0.028 0.000 1.196 163 F CB 0.493 39.541 39.000 0.079 0.000 1.163 163 F HN 0.557 nan 8.300 nan 0.000 0.547 164 D N 1.562 121.472 120.400 -0.818 0.000 2.946 164 D HA -0.219 4.517 4.640 0.160 0.000 0.202 164 D C -0.070 176.077 176.300 -0.255 0.000 1.068 164 D CA 1.638 55.276 54.000 -0.603 0.000 1.011 164 D CB -1.278 39.208 40.800 -0.524 0.000 1.105 164 D HN 0.622 nan 8.370 nan 0.000 0.425 165 T N -1.726 112.732 114.554 -0.159 0.000 2.883 165 T HA 0.485 4.931 4.350 0.160 0.000 0.301 165 T C 0.673 175.340 174.700 -0.054 0.000 1.158 165 T CA 0.196 62.248 62.100 -0.080 0.000 1.007 165 T CB 1.635 70.481 68.868 -0.037 0.000 1.186 165 T HN -0.107 nan 8.240 nan 0.000 0.499 166 S N 1.571 117.249 115.700 -0.037 0.000 2.556 166 S HA 0.301 4.867 4.470 0.160 0.000 0.216 166 S C 0.361 174.964 174.600 0.004 0.000 0.970 166 S CA -0.362 57.817 58.200 -0.035 0.000 0.912 166 S CB -0.228 62.951 63.200 -0.034 0.000 0.790 166 S HN 0.564 nan 8.310 nan 0.000 0.504 167 K N 1.396 121.816 120.400 0.033 0.000 2.326 167 K HA 0.345 4.761 4.320 0.160 0.000 0.275 167 K C -0.228 176.433 176.600 0.102 0.000 1.018 167 K CA -0.242 56.096 56.287 0.085 0.000 0.962 167 K CB 0.751 33.306 32.500 0.090 0.000 0.953 167 K HN 0.295 nan 8.250 nan 0.000 0.475 168 I N 2.256 122.917 120.570 0.151 0.000 2.634 168 I HA -0.079 4.187 4.170 0.160 0.000 0.284 168 I C 0.680 176.793 176.117 -0.007 0.000 1.124 168 I CA -0.208 61.139 61.300 0.078 0.000 1.417 168 I CB 0.413 38.420 38.000 0.011 0.000 1.396 168 I HN 0.524 nan 8.210 nan 0.000 0.571 169 N N 5.491 124.152 118.700 -0.065 0.000 2.521 169 N HA 0.107 4.943 4.740 0.160 0.000 0.236 169 N C -0.229 175.202 175.510 -0.133 0.000 1.067 169 N CA -0.015 53.026 53.050 -0.015 0.000 0.939 169 N CB 0.166 38.703 38.487 0.083 0.000 1.201 169 N HN 0.339 nan 8.380 nan 0.000 0.511 170 Y N 1.037 121.386 120.300 0.082 0.000 2.462 170 Y HA 0.143 4.790 4.550 0.162 0.000 0.293 170 Y C 1.682 177.616 175.900 0.057 0.000 1.195 170 Y CA -0.008 58.133 58.100 0.067 0.000 1.276 170 Y CB 0.464 38.965 38.460 0.068 0.000 1.082 170 Y HN 0.460 nan 8.280 nan 0.000 0.514 171 Q N -0.041 119.849 119.800 0.151 0.000 2.263 171 Q HA 0.173 4.609 4.340 0.160 0.000 0.196 171 Q C 0.632 176.690 176.000 0.097 0.000 0.965 171 Q CA 0.951 56.820 55.803 0.110 0.000 0.851 171 Q CB 0.236 29.017 28.738 0.072 0.000 0.948 171 Q HN 0.364 nan 8.270 nan 0.000 0.516 172 S N -1.273 114.500 115.700 0.122 0.000 2.547 172 S HA 0.637 5.203 4.470 0.160 0.000 0.270 172 S C -0.826 173.931 174.600 0.261 0.000 1.150 172 S CA -0.948 57.353 58.200 0.169 0.000 0.850 172 S CB 1.589 64.899 63.200 0.184 0.000 1.118 172 S HN 0.228 nan 8.310 nan 0.000 0.461 173 c N 1.483 120.174 118.600 0.152 0.000 2.971 173 c HA 0.768 5.434 4.570 0.160 0.000 0.310 173 c C -2.723 171.237 174.090 -0.217 0.000 1.285 173 c CA -1.463 54.822 56.329 -0.073 0.000 1.593 173 c CB 1.652 44.044 42.510 -0.197 0.000 2.076 173 c HN 0.737 nan 8.230 nan 0.000 0.472 174 P HA 0.099 nan 4.420 nan 0.000 0.263 174 P C -0.942 176.225 177.300 -0.223 0.000 1.195 174 P CA 0.596 63.334 63.100 -0.604 0.000 0.762 174 P CB 0.219 31.411 31.700 -0.847 0.000 0.799 175 D N 2.226 122.584 120.400 -0.069 0.000 2.304 175 D HA 0.043 4.779 4.640 0.160 0.000 0.250 175 D C 0.866 177.184 176.300 0.030 0.000 1.107 175 D CA -0.340 53.669 54.000 0.015 0.000 0.885 175 D CB 0.426 41.263 40.800 0.062 0.000 1.192 175 D HN 0.331 nan 8.370 nan 0.000 0.436 176 W N 4.609 125.859 121.300 -0.083 0.000 2.321 176 W HA -0.200 4.567 4.660 0.177 0.000 0.306 176 W C 1.993 178.484 176.519 -0.046 0.000 1.217 176 W CA 1.378 58.680 57.345 -0.071 0.000 1.257 176 W CB 0.107 29.533 29.460 -0.057 0.000 1.145 176 W HN 0.479 nan 8.180 nan 0.000 0.509 177 R N 0.023 120.643 120.500 0.200 0.000 2.087 177 R HA -0.008 4.428 4.340 0.160 0.000 0.216 177 R C 2.151 178.431 176.300 -0.035 0.000 1.114 177 R CA 1.113 57.259 56.100 0.077 0.000 1.002 177 R CB -0.262 30.222 30.300 0.306 0.000 0.903 177 R HN 0.066 nan 8.270 nan 0.000 0.445 178 K N -0.149 120.264 120.400 0.022 0.000 2.365 178 K HA 0.002 4.418 4.320 0.160 0.000 0.197 178 K C 0.479 177.089 176.600 0.016 0.000 1.042 178 K CA 0.749 57.050 56.287 0.023 0.000 0.987 178 K CB 0.349 32.884 32.500 0.058 0.000 0.779 178 K HN 0.250 nan 8.250 nan 0.000 0.484 179 D N -0.410 119.975 120.400 -0.024 0.000 3.239 179 D HA 0.076 4.812 4.640 0.160 0.000 0.265 179 D C 0.606 176.845 176.300 -0.102 0.000 1.442 179 D CA 0.700 54.702 54.000 0.003 0.000 1.178 179 D CB 0.754 41.570 40.800 0.027 0.000 1.198 179 D HN 0.245 nan 8.370 nan 0.000 0.366 180 c N -0.182 118.286 118.600 -0.221 0.000 3.292 180 c HA 0.466 5.132 4.570 0.160 0.000 0.368 180 c C 1.366 175.224 174.090 -0.388 0.000 1.141 180 c CA -0.388 55.772 56.329 -0.282 0.000 1.194 180 c CB 0.936 43.323 42.510 -0.205 0.000 1.533 180 c HN 0.257 nan 8.230 nan 0.000 0.532 181 S N 0.341 115.745 115.700 -0.493 0.000 2.470 181 S HA -0.021 4.545 4.470 0.160 0.000 0.225 181 S C 0.470 175.000 174.600 -0.117 0.000 1.006 181 S CA 0.859 58.730 58.200 -0.548 0.000 0.934 181 S CB -0.556 62.288 63.200 -0.594 0.000 0.778 181 S HN 0.810 nan 8.310 nan 0.000 0.517 182 N N 4.076 122.710 118.700 -0.110 0.000 3.259 182 N HA 0.209 5.045 4.740 0.160 0.000 0.308 182 N C -0.571 174.921 175.510 -0.030 0.000 1.334 182 N CA -0.133 52.902 53.050 -0.025 0.000 1.202 182 N CB -0.310 38.158 38.487 -0.032 0.000 1.485 182 N HN 0.713 nan 8.380 nan 0.000 0.549 183 N N -1.312 117.368 118.700 -0.033 0.000 2.459 183 N HA 0.384 5.220 4.740 0.160 0.000 0.288 183 N C -2.302 173.183 175.510 -0.042 0.000 1.186 183 N CA -1.508 51.481 53.050 -0.102 0.000 0.917 183 N CB 1.906 40.269 38.487 -0.208 0.000 1.219 183 N HN -0.231 nan 8.380 nan 0.000 0.525 184 P HA -0.162 nan 4.420 nan 0.000 0.216 184 P C 1.600 178.848 177.300 -0.087 0.000 1.154 184 P CA 1.040 64.166 63.100 0.043 0.000 0.865 184 P CB 0.276 31.851 31.700 -0.209 0.000 0.789 185 V N -0.614 118.953 119.914 -0.580 0.000 2.255 185 V HA -0.188 4.028 4.120 0.160 0.000 0.243 185 V C 2.366 178.445 176.094 -0.025 0.000 1.038 185 V CA 2.345 64.222 62.300 -0.706 0.000 1.008 185 V CB -1.456 29.913 31.823 -0.757 0.000 0.645 185 V HN 0.121 nan 8.190 nan 0.000 0.449 186 S N 0.023 115.757 115.700 0.056 0.000 2.383 186 S HA -0.170 4.396 4.470 0.160 0.000 0.229 186 S C 1.950 176.675 174.600 0.208 0.000 1.030 186 S CA 1.525 59.852 58.200 0.211 0.000 1.002 186 S CB -0.246 63.155 63.200 0.336 0.000 0.829 186 S HN 0.366 nan 8.310 nan 0.000 0.467 187 V N 1.102 121.126 119.914 0.182 0.000 2.548 187 V HA -0.085 4.131 4.120 0.160 0.000 0.249 187 V C 1.777 177.911 176.094 0.067 0.000 1.055 187 V CA 1.384 63.797 62.300 0.188 0.000 1.065 187 V CB -0.717 31.272 31.823 0.277 0.000 0.681 187 V HN 0.502 nan 8.190 nan 0.000 0.462 188 F N 0.234 120.039 119.950 -0.241 0.000 2.046 188 F HA -0.231 4.379 4.527 0.139 0.000 0.297 188 F C 2.038 177.553 175.800 -0.475 0.000 1.123 188 F CA 1.936 59.502 58.000 -0.724 0.000 1.199 188 F CB -0.441 38.132 39.000 -0.711 0.000 0.972 188 F HN 0.160 nan 8.300 nan 0.000 0.474 189 W N 0.958 122.261 121.300 0.005 0.000 2.358 189 W HA -0.142 4.481 4.660 -0.060 0.000 0.303 189 W C 2.681 179.105 176.519 -0.158 0.000 1.208 189 W CA 1.527 58.819 57.345 -0.089 0.000 1.274 189 W CB -0.516 28.975 29.460 0.051 0.000 1.138 189 W HN -0.047 nan 8.180 nan 0.000 0.515 190 K N -0.191 120.279 120.400 0.116 0.000 2.097 190 K HA -0.167 4.249 4.320 0.160 0.000 0.206 190 K C 1.742 178.328 176.600 -0.024 0.000 1.049 190 K CA 1.939 58.263 56.287 0.061 0.000 0.933 190 K CB -0.279 32.271 32.500 0.083 0.000 0.717 190 K HN 0.049 nan 8.250 nan 0.000 0.442 191 T N 0.841 115.319 114.554 -0.126 0.000 2.732 191 T HA -0.106 4.340 4.350 0.160 0.000 0.261 191 T C 1.881 176.455 174.700 -0.211 0.000 1.040 191 T CA 1.484 63.491 62.100 -0.155 0.000 1.145 191 T CB -0.311 68.436 68.868 -0.202 0.000 0.866 191 T HN 0.276 nan 8.240 nan 0.000 0.427 192 V N 0.642 120.304 119.914 -0.420 0.000 2.490 192 V HA -0.126 4.090 4.120 0.160 0.000 0.250 192 V C 2.292 178.326 176.094 -0.099 0.000 1.061 192 V CA 1.984 64.064 62.300 -0.367 0.000 1.064 192 V CB -1.153 30.238 31.823 -0.718 0.000 0.670 192 V HN 0.333 nan 8.190 nan 0.000 0.461 193 S N 0.083 115.772 115.700 -0.019 0.000 2.387 193 S HA -0.073 4.493 4.470 0.160 0.000 0.226 193 S C 2.049 176.716 174.600 0.113 0.000 1.026 193 S CA 1.616 59.877 58.200 0.102 0.000 0.972 193 S CB -0.439 62.824 63.200 0.105 0.000 0.814 193 S HN 0.734 nan 8.310 nan 0.000 0.477 194 R N 1.264 121.795 120.500 0.050 0.000 2.073 194 R HA -0.021 4.415 4.340 0.160 0.000 0.234 194 R C 2.369 178.702 176.300 0.054 0.000 1.134 194 R CA 1.267 57.393 56.100 0.043 0.000 0.952 194 R CB -0.078 30.233 30.300 0.017 0.000 0.850 194 R HN 0.272 nan 8.270 nan 0.000 0.433 195 R N -0.614 119.915 120.500 0.047 0.000 2.066 195 R HA -0.130 4.306 4.340 0.160 0.000 0.232 195 R C 2.218 178.594 176.300 0.127 0.000 1.131 195 R CA 1.556 57.690 56.100 0.056 0.000 0.955 195 R CB -0.613 29.702 30.300 0.024 0.000 0.851 195 R HN 0.163 nan 8.270 nan 0.000 0.432 196 F N 1.664 121.607 119.950 -0.011 0.000 2.045 196 F HA -0.312 4.390 4.527 0.291 0.000 0.297 196 F C 2.375 178.186 175.800 0.018 0.000 1.114 196 F CA 1.701 59.712 58.000 0.017 0.000 1.207 196 F CB -0.736 38.294 39.000 0.049 0.000 0.964 196 F HN 0.054 nan 8.300 nan 0.000 0.486 197 A N -0.612 122.262 122.820 0.089 0.000 1.972 197 A HA -0.194 4.222 4.320 0.160 0.000 0.219 197 A C 2.108 179.654 177.584 -0.063 0.000 1.169 197 A CA 1.709 53.728 52.037 -0.030 0.000 0.635 197 A CB -0.825 18.189 19.000 0.023 0.000 0.810 197 A HN 0.570 nan 8.150 nan 0.000 0.446 198 E N -0.390 119.796 120.200 -0.024 0.000 2.153 198 E HA -0.086 4.360 4.350 0.160 0.000 0.194 198 E C 2.090 178.658 176.600 -0.054 0.000 0.988 198 E CA 0.835 57.217 56.400 -0.030 0.000 0.811 198 E CB -0.204 29.492 29.700 -0.007 0.000 0.746 198 E HN 0.641 nan 8.360 nan 0.000 0.466 199 A N 1.192 123.965 122.820 -0.079 0.000 2.119 199 A HA 0.230 4.646 4.320 0.160 0.000 0.216 199 A C 1.287 178.784 177.584 -0.145 0.000 1.152 199 A CA 0.531 52.509 52.037 -0.098 0.000 0.708 199 A CB -0.062 18.887 19.000 -0.086 0.000 0.805 199 A HN 0.221 nan 8.150 nan 0.000 0.460 200 A N -0.757 121.950 122.820 -0.188 0.000 2.366 200 A HA 0.499 4.915 4.320 0.160 0.000 0.249 200 A C 0.440 177.957 177.584 -0.111 0.000 1.084 200 A CA 0.292 52.219 52.037 -0.183 0.000 0.794 200 A CB -0.332 18.545 19.000 -0.205 0.000 1.034 200 A HN 1.515 nan 8.150 nan 0.000 0.491 201 c N -0.472 118.073 118.600 -0.092 0.000 3.318 201 c HA 0.802 5.468 4.570 0.160 0.000 0.322 201 c C 0.033 174.089 174.090 -0.056 0.000 1.398 201 c CA 0.033 56.323 56.329 -0.065 0.000 1.339 201 c CB 0.646 43.125 42.510 -0.050 0.000 1.668 201 c HN 1.090 nan 8.230 nan 0.000 0.462 202 D N 0.303 120.676 120.400 -0.045 0.000 3.996 202 D HA -0.215 4.521 4.640 0.160 0.000 0.140 202 D C -0.156 176.106 176.300 -0.063 0.000 0.829 202 D CA 1.839 55.816 54.000 -0.037 0.000 1.111 202 D CB -1.390 39.402 40.800 -0.014 0.000 0.516 202 D HN 1.003 nan 8.370 nan 0.000 0.517 203 V N 1.534 121.407 119.914 -0.067 0.000 2.350 203 V HA 0.439 4.655 4.120 0.160 0.000 0.276 203 V C 0.280 176.226 176.094 -0.246 0.000 1.028 203 V CA -0.628 61.573 62.300 -0.165 0.000 0.860 203 V CB 1.480 33.208 31.823 -0.158 0.000 0.990 203 V HN 0.297 nan 8.190 nan 0.000 0.453 204 V N 5.064 124.807 119.914 -0.284 0.000 2.439 204 V HA 0.424 4.640 4.120 0.160 0.000 0.282 204 V C -0.248 175.570 176.094 -0.460 0.000 1.039 204 V CA -0.665 61.483 62.300 -0.255 0.000 0.913 204 V CB 1.171 32.904 31.823 -0.148 0.000 0.983 204 V HN 0.883 nan 8.190 nan 0.000 0.460 205 H N 1.926 120.849 119.070 -0.246 0.000 2.479 205 H HA 0.737 5.386 4.556 0.155 0.000 0.335 205 H C -0.519 174.532 175.328 -0.461 0.000 1.142 205 H CA -0.501 55.244 56.048 -0.505 0.000 1.234 205 H CB 2.015 31.277 29.762 -0.834 0.000 1.503 205 H HN 0.483 nan 8.280 nan 0.000 0.510 206 V N 4.189 123.840 119.914 -0.438 0.000 2.569 206 V HA 0.303 4.519 4.120 0.160 0.000 0.301 206 V C -0.796 175.072 176.094 -0.378 0.000 1.044 206 V CA -0.650 61.403 62.300 -0.411 0.000 0.874 206 V CB 1.285 32.794 31.823 -0.524 0.000 1.002 206 V HN 0.742 nan 8.190 nan 0.000 0.424 207 M N 6.870 126.323 119.600 -0.245 0.000 2.211 207 M HA 0.523 5.099 4.480 0.160 0.000 0.356 207 M C -1.021 175.246 176.300 -0.054 0.000 1.216 207 M CA -0.003 55.244 55.300 -0.088 0.000 1.134 207 M CB 1.122 33.722 32.600 0.000 0.000 1.564 207 M HN 0.503 nan 8.290 nan 0.000 0.463 208 L N 1.497 122.713 121.223 -0.012 0.000 2.354 208 L HA 0.432 4.868 4.340 0.160 0.000 0.264 208 L C -0.532 176.354 176.870 0.028 0.000 1.008 208 L CA -0.984 53.865 54.840 0.014 0.000 0.819 208 L CB 2.056 44.133 42.059 0.029 0.000 1.339 208 L HN 0.490 nan 8.230 nan 0.000 0.420 209 D N 0.970 121.393 120.400 0.037 0.000 2.441 209 D HA 0.164 4.900 4.640 0.160 0.000 0.221 209 D C 1.197 177.493 176.300 -0.006 0.000 1.156 209 D CA -0.069 53.944 54.000 0.022 0.000 0.896 209 D CB 1.662 42.483 40.800 0.034 0.000 1.028 209 D HN 0.670 nan 8.370 nan 0.000 0.509 210 G N 2.420 111.194 108.800 -0.043 0.000 2.549 210 G HA2 -0.285 3.771 3.960 0.160 0.000 0.222 210 G HA3 -0.285 3.771 3.960 0.160 0.000 0.222 210 G C 1.263 176.103 174.900 -0.101 0.000 1.100 210 G CA 1.258 46.283 45.100 -0.125 0.000 0.739 210 G HN 0.531 nan 8.290 nan 0.000 0.577 211 S N -1.117 114.556 115.700 -0.046 0.000 2.524 211 S HA 0.332 4.898 4.470 0.160 0.000 0.215 211 S C 1.166 175.759 174.600 -0.011 0.000 0.986 211 S CA -0.521 57.663 58.200 -0.026 0.000 0.911 211 S CB 0.430 63.626 63.200 -0.007 0.000 0.805 211 S HN 0.121 nan 8.310 nan 0.000 0.501 212 R N 2.305 122.802 120.500 -0.004 0.000 2.740 212 R HA 0.173 4.609 4.340 0.160 0.000 0.263 212 R C 1.293 177.590 176.300 -0.004 0.000 0.997 212 R CA 0.469 56.570 56.100 0.002 0.000 1.108 212 R CB -0.029 30.278 30.300 0.012 0.000 0.969 212 R HN 0.355 nan 8.270 nan 0.000 0.431 213 S N 2.219 117.915 115.700 -0.006 0.000 2.365 213 S HA -0.177 4.389 4.470 0.160 0.000 0.221 213 S C 0.101 174.694 174.600 -0.011 0.000 1.037 213 S CA 1.578 59.772 58.200 -0.009 0.000 1.060 213 S CB -0.017 63.175 63.200 -0.013 0.000 0.974 213 S HN 0.444 nan 8.310 nan 0.000 0.427 214 K N 0.856 121.244 120.400 -0.020 0.000 2.263 214 K HA 0.408 4.824 4.320 0.160 0.000 0.272 214 K C 0.469 177.072 176.600 0.004 0.000 1.033 214 K CA -0.193 56.083 56.287 -0.019 0.000 0.884 214 K CB 1.112 33.575 32.500 -0.063 0.000 1.107 214 K HN 0.103 nan 8.250 nan 0.000 0.460 215 I N 1.733 122.326 120.570 0.037 0.000 2.151 215 I HA -0.235 4.031 4.170 0.160 0.000 0.243 215 I C 0.798 177.007 176.117 0.154 0.000 1.080 215 I CA 1.390 62.733 61.300 0.072 0.000 1.339 215 I CB -0.005 38.034 38.000 0.065 0.000 1.039 215 I HN 0.511 nan 8.210 nan 0.000 0.409 216 F N 1.417 121.389 119.950 0.038 0.000 2.458 216 F HA 0.449 5.066 4.527 0.151 0.000 0.336 216 F C -0.709 175.116 175.800 0.043 0.000 1.114 216 F CA -1.329 56.714 58.000 0.072 0.000 0.987 216 F CB 0.892 39.942 39.000 0.083 0.000 1.130 216 F HN -0.186 nan 8.300 nan 0.000 0.458 217 D N 5.622 125.564 120.400 -0.763 0.000 2.440 217 D HA 0.235 4.971 4.640 0.160 0.000 0.239 217 D C 0.525 176.273 176.300 -0.921 0.000 1.084 217 D CA -0.303 53.280 54.000 -0.696 0.000 0.843 217 D CB 1.632 42.260 40.800 -0.286 0.000 1.097 217 D HN 0.723 nan 8.370 nan 0.000 0.531 218 K N 1.617 121.467 120.400 -0.917 0.000 2.218 218 K HA -0.138 4.278 4.320 0.160 0.000 0.205 218 K C 0.512 176.984 176.600 -0.212 0.000 1.046 218 K CA 1.156 57.172 56.287 -0.452 0.000 0.933 218 K CB 0.317 32.697 32.500 -0.200 0.000 0.728 218 K HN 0.416 nan 8.250 nan 0.000 0.454 219 D N 0.291 120.564 120.400 -0.212 0.000 2.349 219 D HA -0.030 4.706 4.640 0.160 0.000 0.215 219 D C 0.632 176.833 176.300 -0.164 0.000 1.016 219 D CA 0.286 54.202 54.000 -0.139 0.000 0.870 219 D CB 0.133 40.864 40.800 -0.116 0.000 0.917 219 D HN 0.161 nan 8.370 nan 0.000 0.524 220 S N -0.530 115.073 115.700 -0.161 0.000 2.589 220 S HA 0.067 4.633 4.470 0.160 0.000 0.265 220 S C 1.529 176.064 174.600 -0.108 0.000 1.342 220 S CA -0.265 57.852 58.200 -0.138 0.000 1.005 220 S CB 1.241 64.404 63.200 -0.060 0.000 0.909 220 S HN -0.035 nan 8.310 nan 0.000 0.555 221 T N 0.955 115.433 114.554 -0.128 0.000 2.759 221 T HA -0.112 4.334 4.350 0.160 0.000 0.269 221 T C 1.199 175.887 174.700 -0.021 0.000 1.042 221 T CA 1.743 63.790 62.100 -0.088 0.000 1.140 221 T CB -0.638 68.158 68.868 -0.121 0.000 0.864 221 T HN 0.634 nan 8.240 nan 0.000 0.455 222 F N 2.160 122.023 119.950 -0.145 0.000 2.134 222 F HA 0.080 4.687 4.527 0.133 0.000 0.299 222 F C 2.291 178.103 175.800 0.020 0.000 1.097 222 F CA 1.253 59.200 58.000 -0.089 0.000 1.264 222 F CB -0.791 38.153 39.000 -0.092 0.000 1.001 222 F HN 0.146 nan 8.300 nan 0.000 0.479 223 G N -1.286 107.438 108.800 -0.127 0.000 2.494 223 G HA2 -0.090 3.966 3.960 0.160 0.000 0.216 223 G HA3 -0.090 3.966 3.960 0.160 0.000 0.216 223 G C 1.528 176.400 174.900 -0.047 0.000 1.140 223 G CA 0.757 45.799 45.100 -0.096 0.000 0.801 223 G HN 0.507 nan 8.290 nan 0.000 0.536 224 S N -1.080 114.610 115.700 -0.018 0.000 2.506 224 S HA 0.239 4.805 4.470 0.160 0.000 0.219 224 S C 1.665 176.332 174.600 0.112 0.000 1.031 224 S CA 0.686 58.935 58.200 0.080 0.000 0.911 224 S CB 0.620 63.825 63.200 0.008 0.000 0.812 224 S HN 0.047 nan 8.310 nan 0.000 0.497 225 V N 1.160 121.089 119.914 0.025 0.000 2.948 225 V HA 0.232 4.448 4.120 0.160 0.000 0.234 225 V C 2.252 178.344 176.094 -0.004 0.000 1.205 225 V CA 0.695 63.013 62.300 0.030 0.000 1.234 225 V CB -0.420 31.417 31.823 0.023 0.000 1.020 225 V HN 0.279 nan 8.190 nan 0.000 0.491 226 E N 0.742 120.905 120.200 -0.062 0.000 2.046 226 E HA -0.172 4.274 4.350 0.160 0.000 0.190 226 E C 2.199 178.681 176.600 -0.196 0.000 0.982 226 E CA 1.470 57.833 56.400 -0.062 0.000 0.800 226 E CB -0.274 29.472 29.700 0.078 0.000 0.756 226 E HN 0.355 nan 8.360 nan 0.000 0.449 227 V N 1.390 121.013 119.914 -0.484 0.000 2.546 227 V HA -0.240 3.976 4.120 0.160 0.000 0.254 227 V C 1.305 177.098 176.094 -0.503 0.000 1.076 227 V CA 1.867 63.815 62.300 -0.588 0.000 1.087 227 V CB -0.411 30.901 31.823 -0.852 0.000 0.674 227 V HN 0.374 nan 8.190 nan 0.000 0.470 228 H N -0.231 118.756 119.070 -0.139 0.000 2.551 228 H HA 0.301 4.951 4.556 0.157 0.000 0.271 228 H C 1.024 176.315 175.328 -0.062 0.000 0.984 228 H CA 0.533 56.527 56.048 -0.090 0.000 1.164 228 H CB 0.261 29.978 29.762 -0.074 0.000 1.437 228 H HN 0.557 nan 8.280 nan 0.000 0.550 229 N N 0.480 119.181 118.700 0.001 0.000 2.159 229 N HA 0.087 4.923 4.740 0.160 0.000 0.217 229 N C 0.145 175.640 175.510 -0.024 0.000 1.223 229 N CA -0.024 53.027 53.050 0.003 0.000 0.896 229 N CB 1.731 40.227 38.487 0.016 0.000 1.064 229 N HN 0.161 nan 8.380 nan 0.000 0.518 230 L N 1.912 123.104 121.223 -0.051 0.000 2.490 230 L HA 0.042 4.478 4.340 0.160 0.000 0.274 230 L C 0.532 177.375 176.870 -0.045 0.000 1.201 230 L CA 0.274 55.080 54.840 -0.058 0.000 0.869 230 L CB 0.391 42.406 42.059 -0.074 0.000 1.123 230 L HN -0.145 nan 8.230 nan 0.000 0.484 231 Q N 4.233 124.007 119.800 -0.043 0.000 2.331 231 Q HA 0.228 4.664 4.340 0.160 0.000 0.257 231 Q C -1.798 174.182 176.000 -0.033 0.000 0.957 231 Q CA -1.870 53.913 55.803 -0.033 0.000 0.923 231 Q CB 1.555 30.274 28.738 -0.031 0.000 1.212 231 Q HN 0.331 nan 8.270 nan 0.000 0.443 232 P HA -0.126 nan 4.420 nan 0.000 0.222 232 P C 0.549 177.836 177.300 -0.023 0.000 1.147 232 P CA 0.984 64.069 63.100 -0.026 0.000 0.790 232 P CB 0.572 32.260 31.700 -0.020 0.000 0.780 233 E N -0.247 119.940 120.200 -0.021 0.000 2.153 233 E HA -0.143 4.303 4.350 0.160 0.000 0.194 233 E C 1.625 178.212 176.600 -0.022 0.000 0.988 233 E CA 1.239 57.628 56.400 -0.019 0.000 0.811 233 E CB -0.320 29.370 29.700 -0.017 0.000 0.746 233 E HN 0.336 nan 8.360 nan 0.000 0.466 234 K N -0.535 119.848 120.400 -0.028 0.000 2.365 234 K HA 0.192 4.608 4.320 0.160 0.000 0.195 234 K C -0.096 176.482 176.600 -0.038 0.000 1.079 234 K CA 0.090 56.358 56.287 -0.032 0.000 0.979 234 K CB 1.143 33.621 32.500 -0.037 0.000 0.929 234 K HN -0.112 nan 8.250 nan 0.000 0.523 235 V N 3.178 123.066 119.914 -0.042 0.000 2.385 235 V HA 0.064 4.280 4.120 0.160 0.000 0.269 235 V C 1.209 177.276 176.094 -0.044 0.000 1.043 235 V CA -0.023 62.246 62.300 -0.051 0.000 0.906 235 V CB 1.248 33.035 31.823 -0.060 0.000 0.995 235 V HN 0.266 nan 8.190 nan 0.000 0.467 236 Q N 3.005 122.777 119.800 -0.045 0.000 2.062 236 Q HA -0.001 4.435 4.340 0.160 0.000 0.196 236 Q C 0.161 176.134 176.000 -0.046 0.000 0.967 236 Q CA 1.110 56.890 55.803 -0.038 0.000 0.832 236 Q CB 0.493 29.212 28.738 -0.033 0.000 0.899 236 Q HN 0.772 nan 8.270 nan 0.000 0.442 237 T N 0.394 114.905 114.554 -0.072 0.000 2.956 237 T HA 0.392 4.838 4.350 0.160 0.000 0.312 237 T C -1.630 172.991 174.700 -0.132 0.000 1.151 237 T CA -0.631 61.416 62.100 -0.089 0.000 1.024 237 T CB 1.771 70.574 68.868 -0.109 0.000 1.140 237 T HN 0.153 nan 8.240 nan 0.000 0.473 238 L N 2.905 124.069 121.223 -0.097 0.000 2.264 238 L HA 0.605 5.041 4.340 0.160 0.000 0.289 238 L C -0.031 176.667 176.870 -0.288 0.000 1.044 238 L CA -0.162 54.605 54.840 -0.123 0.000 0.807 238 L CB 0.792 42.881 42.059 0.051 0.000 1.192 238 L HN 0.695 nan 8.230 nan 0.000 0.425 239 E N 4.366 124.330 120.200 -0.394 0.000 2.145 239 E HA 0.666 5.112 4.350 0.160 0.000 0.270 239 E C -1.175 175.197 176.600 -0.380 0.000 0.906 239 E CA -0.820 55.331 56.400 -0.415 0.000 0.761 239 E CB 1.383 30.922 29.700 -0.269 0.000 1.116 239 E HN 0.813 nan 8.360 nan 0.000 0.408 240 A N 4.937 127.557 122.820 -0.334 0.000 2.301 240 A HA 0.393 4.809 4.320 0.160 0.000 0.298 240 A C -1.309 176.299 177.584 0.041 0.000 1.185 240 A CA -0.597 51.345 52.037 -0.158 0.000 0.830 240 A CB 0.373 19.395 19.000 0.037 0.000 1.112 240 A HN 0.592 nan 8.150 nan 0.000 0.508 241 W N 3.027 124.252 121.300 -0.126 0.000 2.278 241 W HA 0.458 5.221 4.660 0.172 0.000 0.317 241 W C -0.786 175.637 176.519 -0.161 0.000 1.030 241 W CA -1.191 56.045 57.345 -0.182 0.000 1.334 241 W CB 0.877 30.169 29.460 -0.279 0.000 1.215 241 W HN 0.340 nan 8.180 nan 0.000 0.405 242 V N 6.441 126.399 119.914 0.075 0.000 2.389 242 V HA 0.136 4.352 4.120 0.160 0.000 0.264 242 V C 0.475 176.570 176.094 0.002 0.000 1.049 242 V CA -0.591 61.718 62.300 0.015 0.000 0.932 242 V CB 0.271 32.087 31.823 -0.011 0.000 1.011 242 V HN 0.129 nan 8.190 nan 0.000 0.475 243 I N 5.080 125.647 120.570 -0.005 0.000 2.379 243 I HA 0.257 4.523 4.170 0.160 0.000 0.290 243 I C 0.545 176.694 176.117 0.053 0.000 1.063 243 I CA -0.268 61.038 61.300 0.010 0.000 1.351 243 I CB -0.007 37.992 38.000 -0.002 0.000 1.410 243 I HN 0.563 nan 8.210 nan 0.000 0.505 244 H N 3.903 122.924 119.070 -0.081 0.000 2.629 244 H HA 0.384 5.036 4.556 0.159 0.000 0.357 244 H C 1.205 176.535 175.328 0.003 0.000 1.121 244 H CA 0.181 56.212 56.048 -0.028 0.000 1.406 244 H CB 0.983 30.746 29.762 0.001 0.000 1.456 244 H HN 0.740 nan 8.280 nan 0.000 0.579 245 G N 1.317 110.174 108.800 0.095 0.000 2.747 245 G HA2 0.148 4.204 3.960 0.160 0.000 0.202 245 G HA3 0.148 4.204 3.960 0.160 0.000 0.202 245 G C 1.031 175.976 174.900 0.076 0.000 1.090 245 G CA 0.415 45.557 45.100 0.069 0.000 0.779 245 G HN 0.798 nan 8.290 nan 0.000 0.535 246 G N -0.069 108.781 108.800 0.084 0.000 2.479 246 G HA2 0.331 4.387 3.960 0.160 0.000 0.275 246 G HA3 0.331 4.387 3.960 0.160 0.000 0.275 246 G C -0.216 174.731 174.900 0.078 0.000 1.421 246 G CA -0.724 44.419 45.100 0.072 0.000 1.059 246 G HN 0.268 nan 8.290 nan 0.000 0.535 247 R N 0.643 121.181 120.500 0.064 0.000 2.248 247 R HA 0.272 4.708 4.340 0.160 0.000 0.328 247 R C 0.439 176.776 176.300 0.060 0.000 1.067 247 R CA 0.171 56.304 56.100 0.054 0.000 0.924 247 R CB 0.144 30.466 30.300 0.038 0.000 1.013 247 R HN 0.777 nan 8.270 nan 0.000 0.454 248 E N 0.719 120.954 120.200 0.058 0.000 3.500 248 E HA -0.343 4.103 4.350 0.160 0.000 0.337 248 E C -0.179 176.468 176.600 0.079 0.000 1.533 248 E CA 1.930 58.362 56.400 0.052 0.000 1.949 248 E CB -0.696 29.016 29.700 0.020 0.000 1.853 248 E HN 0.843 nan 8.360 nan 0.000 0.459 249 D N 0.720 121.138 120.400 0.029 0.000 2.278 249 D HA 0.145 4.881 4.640 0.160 0.000 0.234 249 D C 0.258 176.652 176.300 0.157 0.000 1.344 249 D CA 0.833 54.836 54.000 0.004 0.000 0.892 249 D CB 0.660 41.364 40.800 -0.160 0.000 1.204 249 D HN 0.376 nan 8.370 nan 0.000 0.489 250 S N -1.461 114.382 115.700 0.239 0.000 3.241 250 S HA 0.285 4.851 4.470 0.160 0.000 0.305 250 S C -0.779 173.995 174.600 0.291 0.000 1.234 250 S CA -0.867 57.503 58.200 0.283 0.000 1.238 250 S CB 0.157 63.586 63.200 0.382 0.000 1.504 250 S HN 0.535 nan 8.310 nan 0.000 0.508 251 R N 1.968 122.629 120.500 0.268 0.000 2.924 251 R HA 0.220 4.656 4.340 0.160 0.000 0.272 251 R C -0.258 176.262 176.300 0.366 0.000 1.012 251 R CA -0.026 56.213 56.100 0.232 0.000 1.171 251 R CB 0.040 30.421 30.300 0.135 0.000 1.086 251 R HN 0.462 nan 8.270 nan 0.000 0.489 252 D N 1.047 121.592 120.400 0.242 0.000 2.494 252 D HA 0.057 4.793 4.640 0.160 0.000 0.217 252 D C 0.537 176.912 176.300 0.125 0.000 1.153 252 D CA 0.018 54.150 54.000 0.220 0.000 0.954 252 D CB 0.181 41.078 40.800 0.163 0.000 1.034 252 D HN 0.426 nan 8.370 nan 0.000 0.518 253 L N 1.828 123.104 121.223 0.088 0.000 2.549 253 L HA -0.109 4.327 4.340 0.160 0.000 0.230 253 L C 1.856 178.744 176.870 0.031 0.000 1.162 253 L CA 0.246 55.084 54.840 -0.004 0.000 0.834 253 L CB -0.186 41.773 42.059 -0.167 0.000 0.947 253 L HN 0.473 nan 8.230 nan 0.000 0.452 254 c N -0.249 118.387 118.600 0.060 0.000 2.539 254 c HA -0.005 4.661 4.570 0.160 0.000 0.271 254 c C 2.226 176.371 174.090 0.091 0.000 1.412 254 c CA -0.006 56.375 56.329 0.088 0.000 1.729 254 c CB -0.701 41.860 42.510 0.085 0.000 1.739 254 c HN 0.521 nan 8.230 nan 0.000 0.570 255 Q N 0.491 120.335 119.800 0.073 0.000 2.319 255 Q HA 0.110 4.546 4.340 0.160 0.000 0.202 255 Q C 0.220 176.251 176.000 0.052 0.000 0.896 255 Q CA 0.226 56.067 55.803 0.063 0.000 0.942 255 Q CB -0.206 28.567 28.738 0.060 0.000 1.083 255 Q HN 0.723 nan 8.270 nan 0.000 0.510 256 D N 1.928 122.358 120.400 0.050 0.000 2.449 256 D HA -0.050 4.686 4.640 0.160 0.000 0.236 256 D C -1.262 175.065 176.300 0.046 0.000 1.149 256 D CA -1.026 52.999 54.000 0.042 0.000 0.878 256 D CB 1.229 42.052 40.800 0.038 0.000 1.198 256 D HN -0.091 nan 8.370 nan 0.000 0.446 257 P HA -0.167 nan 4.420 nan 0.000 0.217 257 P C 1.207 178.540 177.300 0.056 0.000 1.151 257 P CA 1.522 64.644 63.100 0.038 0.000 0.828 257 P CB -0.319 31.398 31.700 0.029 0.000 0.788 258 T N -2.839 111.763 114.554 0.081 0.000 2.915 258 T HA -0.064 4.382 4.350 0.160 0.000 0.269 258 T C 1.889 176.713 174.700 0.206 0.000 1.071 258 T CA 0.699 62.896 62.100 0.163 0.000 1.132 258 T CB -0.830 68.133 68.868 0.158 0.000 0.878 258 T HN -0.115 nan 8.240 nan 0.000 0.479 259 I N 1.165 121.800 120.570 0.108 0.000 2.333 259 I HA -0.003 4.263 4.170 0.160 0.000 0.246 259 I C 2.424 178.487 176.117 -0.090 0.000 1.106 259 I CA 0.990 62.313 61.300 0.039 0.000 1.411 259 I CB -0.769 37.291 38.000 0.100 0.000 1.082 259 I HN 0.221 nan 8.210 nan 0.000 0.420 260 K N 0.936 121.319 120.400 -0.028 0.000 2.152 260 K HA -0.218 4.198 4.320 0.160 0.000 0.206 260 K C 1.831 178.365 176.600 -0.109 0.000 1.048 260 K CA 1.153 57.404 56.287 -0.060 0.000 0.933 260 K CB -0.505 31.989 32.500 -0.009 0.000 0.721 260 K HN 0.485 nan 8.250 nan 0.000 0.447 261 E N 0.720 120.891 120.200 -0.048 0.000 2.028 261 E HA -0.157 4.289 4.350 0.160 0.000 0.191 261 E C 1.994 178.498 176.600 -0.159 0.000 0.988 261 E CA 0.597 56.988 56.400 -0.014 0.000 0.799 261 E CB -0.077 29.704 29.700 0.135 0.000 0.755 261 E HN 0.085 nan 8.360 nan 0.000 0.447 262 L N 2.011 123.012 121.223 -0.370 0.000 2.021 262 L HA -0.274 4.162 4.340 0.160 0.000 0.215 262 L C 2.263 178.622 176.870 -0.852 0.000 1.074 262 L CA 2.573 56.881 54.840 -0.887 0.000 0.760 262 L CB -0.734 40.584 42.059 -1.236 0.000 0.889 262 L HN 0.294 nan 8.230 nan 0.000 0.433 263 E N -1.199 118.437 120.200 -0.940 0.000 2.038 263 E HA -0.272 4.174 4.350 0.160 0.000 0.195 263 E C 2.282 178.648 176.600 -0.389 0.000 1.000 263 E CA 1.562 57.415 56.400 -0.913 0.000 0.803 263 E CB -0.394 28.985 29.700 -0.535 0.000 0.750 263 E HN 0.588 nan 8.360 nan 0.000 0.448 264 S N 0.035 115.585 115.700 -0.250 0.000 2.365 264 S HA -0.195 4.371 4.470 0.160 0.000 0.225 264 S C 2.052 176.572 174.600 -0.132 0.000 1.039 264 S CA 1.564 59.682 58.200 -0.138 0.000 1.033 264 S CB -0.471 62.678 63.200 -0.085 0.000 0.887 264 S HN 0.400 nan 8.310 nan 0.000 0.447 265 I N 0.354 120.825 120.570 -0.165 0.000 2.151 265 I HA -0.200 4.066 4.170 0.160 0.000 0.243 265 I C 2.338 178.362 176.117 -0.155 0.000 1.080 265 I CA 1.529 62.747 61.300 -0.136 0.000 1.339 265 I CB -0.334 37.566 38.000 -0.167 0.000 1.039 265 I HN 0.349 nan 8.210 nan 0.000 0.409 266 I N -0.000 120.434 120.570 -0.227 0.000 2.333 266 I HA -0.209 4.057 4.170 0.160 0.000 0.246 266 I C 2.578 178.646 176.117 -0.081 0.000 1.106 266 I CA 1.327 62.529 61.300 -0.164 0.000 1.411 266 I CB -0.102 37.810 38.000 -0.146 0.000 1.082 266 I HN 0.043 nan 8.210 nan 0.000 0.420 267 S N 0.477 116.132 115.700 -0.074 0.000 2.370 267 S HA -0.225 4.341 4.470 0.160 0.000 0.226 267 S C 1.846 176.428 174.600 -0.030 0.000 1.033 267 S CA 1.388 59.570 58.200 -0.030 0.000 1.011 267 S CB -0.342 62.843 63.200 -0.026 0.000 0.852 267 S HN 0.428 nan 8.310 nan 0.000 0.457 268 K N 0.644 121.020 120.400 -0.040 0.000 2.504 268 K HA 0.104 4.520 4.320 0.160 0.000 0.195 268 K C 1.614 178.202 176.600 -0.020 0.000 1.036 268 K CA 0.360 56.632 56.287 -0.025 0.000 0.984 268 K CB 0.006 32.492 32.500 -0.022 0.000 0.788 268 K HN 0.229 nan 8.250 nan 0.000 0.488 269 R N 0.904 121.386 120.500 -0.029 0.000 2.310 269 R HA 0.076 4.512 4.340 0.160 0.000 0.202 269 R C -0.262 176.026 176.300 -0.020 0.000 0.933 269 R CA -0.009 56.078 56.100 -0.022 0.000 1.054 269 R CB -0.002 30.275 30.300 -0.038 0.000 0.985 269 R HN 0.168 nan 8.270 nan 0.000 0.489 270 N N 0.599 119.289 118.700 -0.018 0.000 2.780 270 N HA -0.166 4.670 4.740 0.160 0.000 0.248 270 N C -0.924 174.577 175.510 -0.014 0.000 1.102 270 N CA 1.034 54.076 53.050 -0.013 0.000 0.697 270 N CB -1.385 37.096 38.487 -0.011 0.000 1.028 270 N HN 0.293 nan 8.380 nan 0.000 0.554 271 I N 0.694 121.256 120.570 -0.014 0.000 2.509 271 I HA 0.174 4.440 4.170 0.160 0.000 0.293 271 I C 0.645 176.770 176.117 0.014 0.000 1.020 271 I CA -0.737 60.557 61.300 -0.010 0.000 1.088 271 I CB 1.868 39.855 38.000 -0.021 0.000 1.267 271 I HN -0.104 nan 8.210 nan 0.000 0.430 272 Q N 3.832 123.640 119.800 0.014 0.000 2.373 272 Q HA 0.301 4.737 4.340 0.160 0.000 0.255 272 Q C -1.174 174.879 176.000 0.089 0.000 0.980 272 Q CA 0.051 55.876 55.803 0.037 0.000 0.882 272 Q CB 1.304 30.045 28.738 0.004 0.000 1.249 272 Q HN 0.402 nan 8.270 nan 0.000 0.438 273 F N 1.492 121.409 119.950 -0.054 0.000 2.482 273 F HA 0.456 5.076 4.527 0.155 0.000 0.331 273 F C -0.475 175.302 175.800 -0.039 0.000 1.115 273 F CA -0.382 57.581 58.000 -0.061 0.000 0.955 273 F CB 1.454 40.411 39.000 -0.070 0.000 1.136 273 F HN 0.572 nan 8.300 nan 0.000 0.452 274 S N 5.143 120.334 115.700 -0.849 0.000 2.632 274 S HA 0.806 5.372 4.470 0.160 0.000 0.289 274 S C -1.384 172.720 174.600 -0.827 0.000 1.115 274 S CA -0.742 57.101 58.200 -0.595 0.000 0.889 274 S CB 1.504 64.555 63.200 -0.249 0.000 1.116 274 S HN 0.969 nan 8.310 nan 0.000 0.486 275 c N 1.173 119.558 118.600 -0.357 0.000 2.888 275 c HA 0.846 5.512 4.570 0.160 0.000 0.308 275 c C -1.699 172.372 174.090 -0.031 0.000 1.213 275 c CA -0.367 55.851 56.329 -0.185 0.000 1.461 275 c CB 0.940 43.427 42.510 -0.038 0.000 1.934 275 c HN 1.091 nan 8.230 nan 0.000 0.474 276 K N 3.765 124.183 120.400 0.029 0.000 2.498 276 K HA 0.429 4.845 4.320 0.160 0.000 0.254 276 K C -0.949 175.600 176.600 -0.084 0.000 0.933 276 K CA -0.557 55.713 56.287 -0.029 0.000 0.806 276 K CB 1.488 33.945 32.500 -0.071 0.000 1.301 276 K HN 0.659 nan 8.250 nan 0.000 0.432 277 N N 1.976 120.555 118.700 -0.203 0.000 2.525 277 N HA 0.261 5.097 4.740 0.160 0.000 0.271 277 N C -0.542 174.667 175.510 -0.503 0.000 1.194 277 N CA 0.167 52.990 53.050 -0.377 0.000 0.964 277 N CB 0.923 38.814 38.487 -0.994 0.000 1.126 277 N HN 0.415 nan 8.380 nan 0.000 0.452 278 I N 2.872 123.188 120.570 -0.422 0.000 2.537 278 I HA 0.114 4.380 4.170 0.160 0.000 0.276 278 I C 0.171 176.038 176.117 -0.417 0.000 1.063 278 I CA -0.475 60.566 61.300 -0.430 0.000 1.144 278 I CB 0.527 38.217 38.000 -0.516 0.000 1.252 278 I HN 0.493 nan 8.210 nan 0.000 0.480 279 Y N 3.357 123.366 120.300 -0.486 0.000 2.242 279 Y HA 0.039 4.686 4.550 0.163 0.000 0.291 279 Y C 1.418 177.173 175.900 -0.243 0.000 1.137 279 Y CA 0.940 58.638 58.100 -0.670 0.000 1.181 279 Y CB 0.068 38.245 38.460 -0.472 0.000 0.989 279 Y HN 0.320 nan 8.280 nan 0.000 0.527 280 R N 0.269 120.781 120.500 0.019 0.000 2.415 280 R HA 0.207 4.643 4.340 0.160 0.000 0.292 280 R C -2.299 174.046 176.300 0.075 0.000 1.295 280 R CA -1.667 54.465 56.100 0.052 0.000 1.137 280 R CB 0.926 31.256 30.300 0.050 0.000 1.135 280 R HN 0.054 nan 8.270 nan 0.000 0.560 281 P HA -0.183 nan 4.420 nan 0.000 0.216 281 P C 0.408 177.825 177.300 0.194 0.000 1.153 281 P CA 1.496 64.683 63.100 0.145 0.000 0.858 281 P CB 0.352 32.121 31.700 0.116 0.000 0.789 282 D N -1.316 119.155 120.400 0.118 0.000 2.323 282 D HA -0.069 4.667 4.640 0.160 0.000 0.209 282 D C 1.728 178.069 176.300 0.068 0.000 0.973 282 D CA 0.554 54.605 54.000 0.087 0.000 0.874 282 D CB -0.766 40.066 40.800 0.054 0.000 0.930 282 D HN 0.109 nan 8.370 nan 0.000 0.521 283 K N -0.337 120.111 120.400 0.079 0.000 2.097 283 K HA -0.124 4.292 4.320 0.160 0.000 0.205 283 K C 1.707 178.360 176.600 0.088 0.000 1.050 283 K CA 0.600 56.924 56.287 0.062 0.000 0.938 283 K CB -0.281 32.250 32.500 0.052 0.000 0.718 283 K HN 0.136 nan 8.250 nan 0.000 0.442 284 F N 1.995 121.930 119.950 -0.025 0.000 2.065 284 F HA -0.220 4.400 4.527 0.155 0.000 0.298 284 F C 1.770 177.570 175.800 0.000 0.000 1.112 284 F CA 1.480 59.459 58.000 -0.036 0.000 1.212 284 F CB -0.410 38.557 39.000 -0.055 0.000 0.975 284 F HN -0.046 nan 8.300 nan 0.000 0.476 285 L N -0.153 121.006 121.223 -0.106 0.000 2.201 285 L HA -0.188 4.248 4.340 0.160 0.000 0.212 285 L C 2.548 179.333 176.870 -0.142 0.000 1.105 285 L CA 1.404 56.127 54.840 -0.196 0.000 0.775 285 L CB -0.771 41.258 42.059 -0.050 0.000 0.913 285 L HN 0.351 nan 8.230 nan 0.000 0.440 286 Q N -0.314 119.441 119.800 -0.075 0.000 2.020 286 Q HA -0.233 4.203 4.340 0.160 0.000 0.202 286 Q C 2.464 178.413 176.000 -0.085 0.000 0.982 286 Q CA 2.203 57.970 55.803 -0.059 0.000 0.838 286 Q CB -0.050 28.672 28.738 -0.026 0.000 0.899 286 Q HN 0.552 nan 8.270 nan 0.000 0.423 287 c N -0.337 118.208 118.600 -0.092 0.000 2.440 287 c HA -0.039 4.627 4.570 0.160 0.000 0.278 287 c C 2.646 176.645 174.090 -0.153 0.000 1.295 287 c CA 0.381 56.654 56.329 -0.094 0.000 1.738 287 c CB -0.721 41.757 42.510 -0.054 0.000 1.987 287 c HN 0.421 nan 8.230 nan 0.000 0.492 288 V N 0.825 120.581 119.914 -0.263 0.000 2.307 288 V HA -0.191 4.025 4.120 0.160 0.000 0.245 288 V C 2.434 178.396 176.094 -0.219 0.000 1.045 288 V CA 1.812 63.932 62.300 -0.300 0.000 1.024 288 V CB -0.573 30.965 31.823 -0.475 0.000 0.651 288 V HN 0.509 nan 8.190 nan 0.000 0.449 289 K N 0.871 121.160 120.400 -0.185 0.000 1.991 289 K HA -0.095 4.321 4.320 0.160 0.000 0.212 289 K C 0.675 177.213 176.600 -0.104 0.000 1.049 289 K CA 1.539 57.746 56.287 -0.133 0.000 0.932 289 K CB -0.113 32.326 32.500 -0.102 0.000 0.717 289 K HN 0.509 nan 8.250 nan 0.000 0.441 290 N N 0.843 119.489 118.700 -0.089 0.000 3.012 290 N HA 0.137 4.973 4.740 0.160 0.000 0.270 290 N C -2.516 172.957 175.510 -0.062 0.000 1.469 290 N CA -1.046 51.964 53.050 -0.067 0.000 0.928 290 N CB 1.321 39.778 38.487 -0.051 0.000 1.219 290 N HN 0.040 nan 8.380 nan 0.000 0.492 291 P HA -0.117 nan 4.420 nan 0.000 0.229 291 P C 0.387 177.663 177.300 -0.040 0.000 1.150 291 P CA 1.403 64.467 63.100 -0.060 0.000 0.765 291 P CB 0.285 31.948 31.700 -0.061 0.000 0.783 292 E N -0.197 119.981 120.200 -0.036 0.000 3.575 292 E HA 0.116 4.562 4.350 0.160 0.000 0.201 292 E C -0.932 175.653 176.600 -0.024 0.000 0.999 292 E CA -0.447 55.937 56.400 -0.027 0.000 1.315 292 E CB -0.476 29.210 29.700 -0.022 0.000 1.146 292 E HN 0.169 nan 8.360 nan 0.000 0.453 293 D N 0.446 120.830 120.400 -0.027 0.000 2.308 293 D HA 0.021 4.757 4.640 0.160 0.000 0.251 293 D C 0.822 177.111 176.300 -0.018 0.000 1.127 293 D CA -0.638 53.349 54.000 -0.022 0.000 0.876 293 D CB 1.599 42.385 40.800 -0.022 0.000 1.176 293 D HN -0.033 nan 8.370 nan 0.000 0.446 294 S N 0.774 116.465 115.700 -0.015 0.000 2.803 294 S HA -0.084 4.482 4.470 0.160 0.000 0.226 294 S C 1.353 175.946 174.600 -0.011 0.000 0.962 294 S CA 0.055 58.248 58.200 -0.012 0.000 0.968 294 S CB -0.769 62.425 63.200 -0.011 0.000 0.786 294 S HN 0.544 nan 8.310 nan 0.000 0.527 295 S N -0.732 114.960 115.700 -0.012 0.000 2.558 295 S HA 0.192 4.758 4.470 0.160 0.000 0.217 295 S C 0.793 175.387 174.600 -0.010 0.000 0.975 295 S CA -0.386 57.807 58.200 -0.011 0.000 0.912 295 S CB -0.747 62.447 63.200 -0.010 0.000 0.776 295 S HN 0.591 nan 8.310 nan 0.000 0.526 296 c N 0.000 118.593 118.600 -0.012 0.000 2.653 296 c HA 0.000 4.666 4.570 0.160 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 296 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568