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 2wtv_1_A DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP RGEVYKELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVHAPSS RRXXLXGTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSK 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.499 176.600 -0.169 0.000 0.988 125 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 125 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 126 R N 1.820 122.166 120.500 -0.257 0.000 2.640 126 R HA 0.039 6.191 4.340 3.019 0.000 0.270 126 R C -0.768 175.188 176.300 -0.574 0.000 1.024 126 R CA 0.310 56.147 56.100 -0.439 0.000 1.085 126 R CB 0.511 30.455 30.300 -0.592 0.000 0.963 126 R HN 0.226 nan 8.270 nan 0.000 0.426 127 Q N 4.229 123.708 119.800 -0.535 0.000 2.325 127 Q HA 0.192 6.344 4.340 3.019 0.000 0.262 127 Q C -1.660 174.023 176.000 -0.528 0.000 0.968 127 Q CA -0.328 55.215 55.803 -0.433 0.000 0.877 127 Q CB 0.744 29.336 28.738 -0.242 0.000 1.253 127 Q HN 0.467 nan 8.270 nan 0.000 0.448 128 W N 3.052 124.225 121.300 -0.211 0.000 2.251 128 W HA 0.687 7.171 4.660 3.040 0.000 0.329 128 W C 0.039 176.067 176.519 -0.819 0.000 1.234 128 W CA -0.413 56.691 57.345 -0.403 0.000 1.228 128 W CB 1.254 30.599 29.460 -0.193 0.000 1.135 128 W HN 0.748 nan 8.180 nan 0.000 0.576 129 A N 2.163 124.612 122.820 -0.619 0.000 2.566 129 A HA 0.410 6.541 4.320 3.019 0.000 0.292 129 A C 0.216 177.495 177.584 -0.507 0.000 1.112 129 A CA -0.743 50.852 52.037 -0.735 0.000 0.707 129 A CB 1.288 20.101 19.000 -0.311 0.000 1.302 129 A HN 0.824 nan 8.150 nan 0.000 0.409 130 L N -0.126 120.964 121.223 -0.222 0.000 2.081 130 L HA -0.210 5.941 4.340 3.019 0.000 0.212 130 L C 2.064 178.978 176.870 0.073 0.000 1.080 130 L CA 2.141 57.009 54.840 0.046 0.000 0.754 130 L CB -0.169 41.865 42.059 -0.042 0.000 0.893 130 L HN 0.994 nan 8.230 nan 0.000 0.433 131 E N -0.293 119.884 120.200 -0.037 0.000 2.268 131 E HA -0.191 5.970 4.350 3.019 0.000 0.195 131 E C 1.498 178.042 176.600 -0.094 0.000 0.995 131 E CA 0.838 57.209 56.400 -0.047 0.000 0.836 131 E CB -0.157 29.503 29.700 -0.067 0.000 0.763 131 E HN 0.438 nan 8.360 nan 0.000 0.491 132 D N -0.551 119.730 120.400 -0.199 0.000 2.371 132 D HA -0.051 6.401 4.640 3.019 0.000 0.221 132 D C -0.453 175.469 176.300 -0.632 0.000 0.986 132 D CA 0.674 54.422 54.000 -0.419 0.000 0.899 132 D CB 0.076 40.568 40.800 -0.514 0.000 0.902 132 D HN 0.125 nan 8.370 nan 0.000 0.530 133 F N 0.602 120.551 119.950 -0.002 0.000 2.529 133 F HA 0.286 6.621 4.527 3.013 0.000 0.320 133 F C 0.402 176.193 175.800 -0.016 0.000 1.118 133 F CA -1.090 56.908 58.000 -0.003 0.000 0.915 133 F CB 1.463 40.470 39.000 0.011 0.000 1.161 133 F HN -0.375 nan 8.300 nan 0.000 0.445 134 E N 3.592 123.881 120.200 0.149 0.000 2.089 134 E HA 0.327 6.488 4.350 3.019 0.000 0.284 134 E C -0.872 175.769 176.600 0.069 0.000 1.023 134 E CA -0.607 55.839 56.400 0.075 0.000 0.819 134 E CB 1.017 30.741 29.700 0.040 0.000 1.076 134 E HN 0.297 nan 8.360 nan 0.000 0.396 135 I N 3.366 123.950 120.570 0.024 0.000 2.379 135 I HA 0.129 6.111 4.170 3.019 0.000 0.290 135 I C 1.009 177.119 176.117 -0.012 0.000 1.063 135 I CA 0.460 61.740 61.300 -0.034 0.000 1.351 135 I CB 0.891 38.777 38.000 -0.190 0.000 1.410 135 I HN 0.556 nan 8.210 nan 0.000 0.505 136 G N 6.326 115.140 108.800 0.022 0.000 2.882 136 G HA2 0.379 6.151 3.960 3.019 0.000 0.164 136 G HA3 0.379 6.151 3.960 3.019 0.000 0.164 136 G C -0.112 174.847 174.900 0.100 0.000 1.429 136 G CA -0.797 44.324 45.100 0.035 0.000 1.059 136 G HN 0.653 nan 8.290 nan 0.000 0.581 137 R N 0.228 120.775 120.500 0.077 0.000 2.590 137 R HA 0.317 6.469 4.340 3.019 0.000 0.274 137 R C -2.707 173.683 176.300 0.149 0.000 1.061 137 R CA -0.866 55.296 56.100 0.103 0.000 1.081 137 R CB 0.217 30.548 30.300 0.052 0.000 0.984 137 R HN 0.082 nan 8.270 nan 0.000 0.448 138 P HA 0.038 nan 4.420 nan 0.000 0.271 138 P C -0.134 177.125 177.300 -0.068 0.000 1.220 138 P CA -0.117 62.947 63.100 -0.059 0.000 0.768 138 P CB 0.731 32.377 31.700 -0.091 0.000 0.848 139 L N 1.590 122.751 121.223 -0.104 0.000 2.354 139 L HA 0.373 6.525 4.340 3.019 0.000 0.212 139 L C 1.220 178.069 176.870 -0.035 0.000 1.091 139 L CA 0.660 55.489 54.840 -0.019 0.000 0.828 139 L CB -0.216 41.870 42.059 0.045 0.000 0.973 139 L HN 0.588 nan 8.230 nan 0.000 0.461 140 G N -0.556 108.185 108.800 -0.099 0.000 2.328 140 G HA2 0.192 5.963 3.960 3.019 0.000 0.295 140 G HA3 0.192 5.963 3.960 3.019 0.000 0.295 140 G C -1.678 173.166 174.900 -0.094 0.000 1.413 140 G CA -0.819 44.240 45.100 -0.067 0.000 0.817 140 G HN -0.219 nan 8.290 nan 0.000 0.546 141 K N 0.412 120.790 120.400 -0.037 0.000 2.234 141 K HA 0.548 6.680 4.320 3.019 0.000 0.277 141 K C 0.654 177.334 176.600 0.133 0.000 1.038 141 K CA -0.273 56.021 56.287 0.012 0.000 0.888 141 K CB 2.027 34.533 32.500 0.010 0.000 1.091 141 K HN 0.668 nan 8.250 nan 0.000 0.467 142 G N 1.512 110.323 108.800 0.019 0.000 2.525 142 G HA2 0.078 5.850 3.960 3.019 0.000 0.287 142 G HA3 0.078 5.850 3.960 3.019 0.000 0.287 142 G C 0.356 175.094 174.900 -0.269 0.000 1.350 142 G CA -0.418 44.608 45.100 -0.123 0.000 1.039 142 G HN 0.521 nan 8.290 nan 0.000 0.513 143 K N -1.143 118.880 120.400 -0.628 0.000 2.365 143 K HA 0.146 6.278 4.320 3.019 0.000 0.197 143 K C 0.431 176.503 176.600 -0.881 0.000 1.042 143 K CA 0.821 56.567 56.287 -0.901 0.000 0.987 143 K CB 0.139 31.874 32.500 -1.276 0.000 0.779 143 K HN 0.383 nan 8.250 nan 0.000 0.484 144 F N -0.462 119.463 119.950 -0.041 0.000 2.772 144 F HA 0.349 6.686 4.527 3.017 0.000 0.316 144 F C 0.648 176.465 175.800 0.028 0.000 1.114 144 F CA -0.621 57.387 58.000 0.012 0.000 1.191 144 F CB 1.587 40.607 39.000 0.033 0.000 1.065 144 F HN -0.031 nan 8.300 nan 0.000 0.534 145 G N -0.116 108.742 108.800 0.096 0.000 2.345 145 G HA2 0.182 5.954 3.960 3.019 0.000 0.285 145 G HA3 0.182 5.954 3.960 3.019 0.000 0.285 145 G C -1.835 173.071 174.900 0.011 0.000 1.297 145 G CA -0.955 44.197 45.100 0.087 0.000 0.875 145 G HN -0.111 nan 8.290 nan 0.000 0.506 146 N N -1.299 117.396 118.700 -0.009 0.000 2.432 146 N HA 0.748 7.299 4.740 3.019 0.000 0.292 146 N C -0.649 174.706 175.510 -0.257 0.000 1.193 146 N CA -0.426 52.501 53.050 -0.205 0.000 0.878 146 N CB 2.055 40.280 38.487 -0.436 0.000 1.252 146 N HN 0.472 nan 8.380 nan 0.000 0.520 147 V N 1.421 121.120 119.914 -0.359 0.000 2.555 147 V HA 0.500 6.431 4.120 3.019 0.000 0.302 147 V C -1.143 174.740 176.094 -0.350 0.000 1.038 147 V CA -0.601 61.574 62.300 -0.208 0.000 0.887 147 V CB 0.747 32.525 31.823 -0.076 0.000 0.991 147 V HN 0.506 nan 8.190 nan 0.000 0.434 148 Y N 2.384 122.691 120.300 0.012 0.000 2.499 148 Y HA 0.530 6.885 4.550 3.009 0.000 0.347 148 Y C -0.001 175.870 175.900 -0.049 0.000 0.987 148 Y CA -0.924 57.173 58.100 -0.004 0.000 1.044 148 Y CB 1.808 40.271 38.460 0.005 0.000 1.245 148 Y HN 0.439 nan 8.280 nan 0.000 0.461 149 L N 2.957 124.216 121.223 0.060 0.000 2.410 149 L HA 0.616 6.768 4.340 3.019 0.000 0.273 149 L C -0.295 176.541 176.870 -0.057 0.000 1.144 149 L CA 0.082 54.834 54.840 -0.147 0.000 0.863 149 L CB 0.130 42.055 42.059 -0.222 0.000 1.140 149 L HN 0.898 nan 8.230 nan 0.000 0.463 150 A N 6.394 129.163 122.820 -0.085 0.000 2.566 150 A HA 0.765 6.896 4.320 3.019 0.000 0.292 150 A C -1.064 176.539 177.584 0.031 0.000 1.112 150 A CA -0.770 51.272 52.037 0.007 0.000 0.707 150 A CB 1.708 20.732 19.000 0.041 0.000 1.302 150 A HN 0.758 nan 8.150 nan 0.000 0.409 151 R N 0.882 121.443 120.500 0.101 0.000 2.599 151 R HA 0.373 6.524 4.340 3.019 0.000 0.295 151 R C -0.796 175.623 176.300 0.199 0.000 0.963 151 R CA -0.778 55.388 56.100 0.111 0.000 0.883 151 R CB 1.858 32.187 30.300 0.048 0.000 1.171 151 R HN 0.783 nan 8.270 nan 0.000 0.450 152 E N 3.120 123.434 120.200 0.190 0.000 2.344 152 E HA -0.026 6.136 4.350 3.019 0.000 0.270 152 E C 0.118 176.707 176.600 -0.019 0.000 1.021 152 E CA 0.412 56.814 56.400 0.002 0.000 0.887 152 E CB 0.945 30.635 29.700 -0.016 0.000 0.997 152 E HN 0.459 nan 8.360 nan 0.000 0.429 153 K N 2.931 123.273 120.400 -0.098 0.000 2.032 153 K HA -0.195 5.937 4.320 3.019 0.000 0.209 153 K C 1.862 178.449 176.600 -0.022 0.000 1.048 153 K CA 1.356 57.613 56.287 -0.051 0.000 0.927 153 K CB 0.114 32.567 32.500 -0.078 0.000 0.712 153 K HN 0.473 nan 8.250 nan 0.000 0.441 154 Q N 0.186 119.973 119.800 -0.021 0.000 1.965 154 Q HA -0.106 6.046 4.340 3.019 0.000 0.200 154 Q C 2.192 178.202 176.000 0.016 0.000 0.981 154 Q CA 2.028 57.826 55.803 -0.008 0.000 0.834 154 Q CB -0.735 27.994 28.738 -0.015 0.000 0.900 154 Q HN 0.347 nan 8.270 nan 0.000 0.426 155 S N 0.271 115.995 115.700 0.040 0.000 2.522 155 S HA -0.061 6.221 4.470 3.019 0.000 0.227 155 S C 0.831 175.488 174.600 0.096 0.000 0.986 155 S CA 0.801 59.041 58.200 0.067 0.000 0.929 155 S CB -0.299 62.948 63.200 0.078 0.000 0.769 155 S HN 0.318 nan 8.310 nan 0.000 0.529 156 K N -1.007 119.440 120.400 0.079 0.000 2.971 156 K HA -0.262 5.870 4.320 3.019 0.000 0.265 156 K C -0.189 176.472 176.600 0.101 0.000 1.052 156 K CA 1.159 57.488 56.287 0.071 0.000 0.780 156 K CB -3.357 29.165 32.500 0.037 0.000 1.214 156 K HN 0.696 nan 8.250 nan 0.000 0.478 157 F N 0.930 120.874 119.950 -0.011 0.000 2.543 157 F HA 0.449 6.849 4.527 3.122 0.000 0.375 157 F C 0.929 176.729 175.800 0.000 0.000 1.075 157 F CA -1.111 56.879 58.000 -0.017 0.000 1.225 157 F CB 0.306 39.270 39.000 -0.060 0.000 1.099 157 F HN 0.263 nan 8.300 nan 0.000 0.561 158 I N 7.259 127.562 120.570 -0.445 0.000 2.519 158 I HA 0.300 6.282 4.170 3.019 0.000 0.287 158 I C -0.570 175.399 176.117 -0.247 0.000 1.047 158 I CA -0.397 60.736 61.300 -0.278 0.000 1.381 158 I CB 0.978 38.832 38.000 -0.243 0.000 1.417 158 I HN 0.599 nan 8.210 nan 0.000 0.540 159 L N 4.348 125.544 121.223 -0.044 0.000 2.765 159 L HA 0.919 7.071 4.340 3.019 0.000 0.263 159 L C -1.087 175.825 176.870 0.069 0.000 1.068 159 L CA -0.822 54.110 54.840 0.153 0.000 0.903 159 L CB 1.625 43.869 42.059 0.307 0.000 1.512 159 L HN 0.467 nan 8.230 nan 0.000 0.404 160 A N 1.194 124.115 122.820 0.168 0.000 2.288 160 A HA 0.798 6.930 4.320 3.019 0.000 0.320 160 A C -1.103 176.519 177.584 0.063 0.000 1.217 160 A CA -0.375 51.732 52.037 0.115 0.000 0.840 160 A CB 0.990 20.114 19.000 0.206 0.000 1.179 160 A HN 0.828 nan 8.150 nan 0.000 0.504 161 L N 2.363 123.612 121.223 0.044 0.000 2.280 161 L HA 0.491 6.643 4.340 3.019 0.000 0.287 161 L C 0.051 176.981 176.870 0.099 0.000 1.023 161 L CA -0.093 54.752 54.840 0.009 0.000 0.819 161 L CB 1.030 43.053 42.059 -0.059 0.000 1.212 161 L HN 0.668 nan 8.230 nan 0.000 0.420 162 K N 4.360 124.780 120.400 0.032 0.000 2.240 162 K HA 0.605 6.736 4.320 3.019 0.000 0.271 162 K C -1.497 175.083 176.600 -0.034 0.000 1.018 162 K CA -0.637 55.652 56.287 0.003 0.000 0.874 162 K CB 1.219 33.691 32.500 -0.047 0.000 1.098 162 K HN 0.487 nan 8.250 nan 0.000 0.458 163 V N 6.323 126.236 119.914 -0.001 0.000 2.435 163 V HA 0.421 6.352 4.120 3.019 0.000 0.290 163 V C -0.405 175.629 176.094 -0.100 0.000 1.030 163 V CA -0.828 61.415 62.300 -0.095 0.000 0.881 163 V CB 1.242 33.109 31.823 0.073 0.000 0.983 163 V HN 0.680 nan 8.190 nan 0.000 0.445 164 L N 4.607 125.706 121.223 -0.207 0.000 2.385 164 L HA 0.534 6.685 4.340 3.019 0.000 0.273 164 L C -0.819 176.004 176.870 -0.079 0.000 0.990 164 L CA -0.390 54.404 54.840 -0.077 0.000 0.821 164 L CB 2.127 44.102 42.059 -0.139 0.000 1.279 164 L HN 0.510 nan 8.230 nan 0.000 0.412 165 F N 2.903 122.828 119.950 -0.041 0.000 2.438 165 F HA 0.208 6.546 4.527 3.017 0.000 0.360 165 F C 1.362 177.117 175.800 -0.075 0.000 1.118 165 F CA -0.007 57.968 58.000 -0.042 0.000 1.164 165 F CB 0.805 39.823 39.000 0.030 0.000 1.131 165 F HN 0.479 nan 8.300 nan 0.000 0.527 166 K N 3.618 123.870 120.400 -0.245 0.000 2.009 166 K HA -0.210 5.922 4.320 3.019 0.000 0.210 166 K C 2.205 178.777 176.600 -0.047 0.000 1.049 166 K CA 1.736 57.914 56.287 -0.182 0.000 0.929 166 K CB -0.286 32.065 32.500 -0.249 0.000 0.714 166 K HN 0.757 nan 8.250 nan 0.000 0.440 167 A N 1.296 124.167 122.820 0.085 0.000 1.940 167 A HA -0.279 5.852 4.320 3.019 0.000 0.219 167 A C 2.067 179.735 177.584 0.140 0.000 1.176 167 A CA 1.622 53.745 52.037 0.142 0.000 0.631 167 A CB -0.526 18.631 19.000 0.262 0.000 0.814 167 A HN 0.352 nan 8.150 nan 0.000 0.446 168 Q N -0.600 119.352 119.800 0.253 0.000 2.084 168 Q HA -0.094 6.058 4.340 3.019 0.000 0.202 168 Q C 2.123 178.133 176.000 0.017 0.000 0.978 168 Q CA 1.344 57.270 55.803 0.204 0.000 0.844 168 Q CB -0.318 28.636 28.738 0.360 0.000 0.898 168 Q HN 0.704 nan 8.270 nan 0.000 0.426 169 L N 0.639 121.743 121.223 -0.198 0.000 2.012 169 L HA -0.241 5.910 4.340 3.019 0.000 0.210 169 L C 2.202 178.900 176.870 -0.286 0.000 1.073 169 L CA 1.454 56.006 54.840 -0.480 0.000 0.748 169 L CB -0.476 41.328 42.059 -0.424 0.000 0.891 169 L HN 0.274 nan 8.230 nan 0.000 0.431 170 E N 0.168 120.261 120.200 -0.179 0.000 2.085 170 E HA -0.255 5.907 4.350 3.019 0.000 0.194 170 E C 2.191 178.743 176.600 -0.079 0.000 0.994 170 E CA 1.302 57.619 56.400 -0.139 0.000 0.801 170 E CB -0.053 29.589 29.700 -0.097 0.000 0.743 170 E HN 0.382 nan 8.360 nan 0.000 0.453 171 K N 0.385 120.767 120.400 -0.030 0.000 2.148 171 K HA -0.029 6.102 4.320 3.019 0.000 0.204 171 K C 1.876 178.485 176.600 0.015 0.000 1.050 171 K CA 1.043 57.334 56.287 0.007 0.000 0.942 171 K CB 0.051 32.575 32.500 0.039 0.000 0.724 171 K HN 0.057 nan 8.250 nan 0.000 0.446 172 A N 0.027 122.860 122.820 0.021 0.000 2.208 172 A HA 0.184 6.316 4.320 3.019 0.000 0.209 172 A C 1.417 178.979 177.584 -0.037 0.000 1.161 172 A CA 0.769 52.836 52.037 0.050 0.000 0.782 172 A CB -0.464 18.658 19.000 0.203 0.000 0.816 172 A HN 0.383 nan 8.150 nan 0.000 0.477 173 G N -0.981 107.768 108.800 -0.085 0.000 2.168 173 G HA2 -0.282 5.489 3.960 3.019 0.000 0.257 173 G HA3 -0.282 5.489 3.960 3.019 0.000 0.257 173 G C 0.917 175.712 174.900 -0.175 0.000 0.997 173 G CA 1.039 46.079 45.100 -0.099 0.000 0.708 173 G HN 1.565 nan 8.290 nan 0.000 0.520 174 V N -2.339 117.404 119.914 -0.286 0.000 3.649 174 V HA 0.383 6.315 4.120 3.019 0.000 0.275 174 V C 1.832 177.662 176.094 -0.441 0.000 1.281 174 V CA 1.642 63.663 62.300 -0.465 0.000 1.143 174 V CB 0.367 31.769 31.823 -0.702 0.000 0.892 174 V HN 0.484 nan 8.190 nan 0.000 0.441 175 E N 0.871 120.838 120.200 -0.387 0.000 2.070 175 E HA -0.284 5.877 4.350 3.019 0.000 0.197 175 E C 2.060 178.403 176.600 -0.428 0.000 1.004 175 E CA 2.087 58.222 56.400 -0.442 0.000 0.805 175 E CB -0.187 29.184 29.700 -0.549 0.000 0.744 175 E HN 0.844 nan 8.360 nan 0.000 0.451 176 H N -0.326 118.646 119.070 -0.164 0.000 2.436 176 H HA -0.056 6.312 4.556 3.020 0.000 0.294 176 H C 2.162 177.412 175.328 -0.129 0.000 1.048 176 H CA 1.254 57.228 56.048 -0.124 0.000 1.353 176 H CB -0.119 29.584 29.762 -0.099 0.000 1.414 176 H HN 0.377 nan 8.280 nan 0.000 0.536 177 Q N 1.024 120.759 119.800 -0.107 0.000 2.084 177 Q HA -0.144 6.008 4.340 3.019 0.000 0.202 177 Q C 2.322 178.277 176.000 -0.076 0.000 0.978 177 Q CA 1.213 56.916 55.803 -0.166 0.000 0.844 177 Q CB -0.077 28.412 28.738 -0.415 0.000 0.898 177 Q HN 0.253 nan 8.270 nan 0.000 0.426 178 L N 1.146 122.302 121.223 -0.111 0.000 2.012 178 L HA -0.200 5.951 4.340 3.019 0.000 0.210 178 L C 2.512 179.386 176.870 0.007 0.000 1.073 178 L CA 2.129 57.011 54.840 0.070 0.000 0.748 178 L CB -0.649 41.402 42.059 -0.013 0.000 0.891 178 L HN 0.218 nan 8.230 nan 0.000 0.431 179 R N -0.794 119.673 120.500 -0.056 0.000 2.081 179 R HA -0.149 6.003 4.340 3.019 0.000 0.235 179 R C 2.423 178.735 176.300 0.020 0.000 1.131 179 R CA 1.561 57.631 56.100 -0.050 0.000 0.960 179 R CB -0.134 30.147 30.300 -0.033 0.000 0.856 179 R HN 0.396 nan 8.270 nan 0.000 0.436 180 R N 0.228 120.758 120.500 0.051 0.000 2.081 180 R HA -0.126 6.026 4.340 3.019 0.000 0.235 180 R C 2.170 178.540 176.300 0.116 0.000 1.131 180 R CA 1.836 57.981 56.100 0.075 0.000 0.960 180 R CB -0.234 30.103 30.300 0.061 0.000 0.856 180 R HN 0.433 nan 8.270 nan 0.000 0.436 181 E N 0.374 120.685 120.200 0.185 0.000 2.152 181 E HA -0.107 6.054 4.350 3.019 0.000 0.192 181 E C 2.066 178.850 176.600 0.306 0.000 0.983 181 E CA 0.957 57.523 56.400 0.277 0.000 0.818 181 E CB 0.043 30.037 29.700 0.491 0.000 0.758 181 E HN 0.094 nan 8.360 nan 0.000 0.467 182 V N 1.539 121.607 119.914 0.256 0.000 2.358 182 V HA -0.244 5.687 4.120 3.019 0.000 0.246 182 V C 2.388 178.532 176.094 0.084 0.000 1.047 182 V CA 2.039 64.427 62.300 0.147 0.000 1.035 182 V CB -0.341 31.375 31.823 -0.178 0.000 0.658 182 V HN 0.212 nan 8.190 nan 0.000 0.452 183 E N 0.666 120.902 120.200 0.060 0.000 2.051 183 E HA -0.189 5.973 4.350 3.019 0.000 0.192 183 E C 1.947 178.542 176.600 -0.009 0.000 0.991 183 E CA 1.728 58.148 56.400 0.033 0.000 0.799 183 E CB -0.381 29.375 29.700 0.095 0.000 0.748 183 E HN 0.580 nan 8.360 nan 0.000 0.449 184 I N 0.216 120.837 120.570 0.084 0.000 2.142 184 I HA -0.267 5.714 4.170 3.019 0.000 0.240 184 I C 2.557 178.717 176.117 0.073 0.000 1.078 184 I CA 1.406 62.774 61.300 0.114 0.000 1.343 184 I CB -0.360 37.703 38.000 0.104 0.000 1.046 184 I HN 0.210 nan 8.210 nan 0.000 0.405 185 Q N 1.015 120.849 119.800 0.058 0.000 2.135 185 Q HA -0.207 5.944 4.340 3.019 0.000 0.204 185 Q C 2.307 178.335 176.000 0.046 0.000 0.981 185 Q CA 2.270 58.095 55.803 0.037 0.000 0.856 185 Q CB -0.365 28.389 28.738 0.026 0.000 0.902 185 Q HN 0.592 nan 8.270 nan 0.000 0.425 186 S N -1.114 114.580 115.700 -0.010 0.000 2.447 186 S HA -0.145 6.137 4.470 3.019 0.000 0.233 186 S C 1.199 175.754 174.600 -0.076 0.000 1.006 186 S CA 1.006 59.179 58.200 -0.046 0.000 0.957 186 S CB -0.409 62.738 63.200 -0.088 0.000 0.773 186 S HN 0.500 nan 8.310 nan 0.000 0.507 187 H N 0.644 119.803 119.070 0.148 0.000 2.539 187 H HA 0.434 6.803 4.556 3.020 0.000 0.269 187 H C 0.092 175.525 175.328 0.176 0.000 0.980 187 H CA -0.138 55.995 56.048 0.142 0.000 1.152 187 H CB -0.025 29.805 29.762 0.114 0.000 1.407 187 H HN 0.399 nan 8.280 nan 0.000 0.564 188 L N 1.795 123.172 121.223 0.256 0.000 2.275 188 L HA 0.404 6.556 4.340 3.019 0.000 0.288 188 L C 0.187 177.201 176.870 0.241 0.000 1.046 188 L CA -0.217 54.816 54.840 0.321 0.000 0.805 188 L CB 1.206 43.419 42.059 0.258 0.000 1.193 188 L HN -0.116 nan 8.230 nan 0.000 0.426 189 R N 2.835 123.479 120.500 0.240 0.000 2.502 189 R HA 0.512 6.663 4.340 3.019 0.000 0.298 189 R C -1.233 174.950 176.300 -0.196 0.000 1.018 189 R CA -0.776 55.352 56.100 0.047 0.000 0.899 189 R CB 2.015 32.356 30.300 0.069 0.000 1.181 189 R HN 0.544 nan 8.270 nan 0.000 0.444 190 H N 3.312 122.226 119.070 -0.259 0.000 3.085 190 H HA 0.178 6.544 4.556 3.016 0.000 0.356 190 H C -2.345 172.890 175.328 -0.156 0.000 1.178 190 H CA -1.700 54.140 56.048 -0.347 0.000 1.214 190 H CB 2.743 32.215 29.762 -0.482 0.000 1.881 190 H HN 0.234 nan 8.280 nan 0.000 0.538 191 P HA -0.046 nan 4.420 nan 0.000 0.221 191 P C -0.036 177.292 177.300 0.047 0.000 1.145 191 P CA 1.327 64.346 63.100 -0.135 0.000 0.795 191 P CB 0.296 31.862 31.700 -0.223 0.000 0.775 192 N N -1.481 117.395 118.700 0.292 0.000 2.234 192 N HA 0.217 6.769 4.740 3.019 0.000 0.227 192 N C -0.220 175.343 175.510 0.089 0.000 1.151 192 N CA -0.094 53.063 53.050 0.177 0.000 0.865 192 N CB 0.368 38.962 38.487 0.178 0.000 1.066 192 N HN 0.106 nan 8.380 nan 0.000 0.515 193 I N 1.197 121.822 120.570 0.091 0.000 2.389 193 I HA 0.220 6.202 4.170 3.019 0.000 0.288 193 I C -0.515 175.594 176.117 -0.014 0.000 0.999 193 I CA -1.134 60.173 61.300 0.012 0.000 1.129 193 I CB 1.668 39.682 38.000 0.024 0.000 1.288 193 I HN -0.047 nan 8.210 nan 0.000 0.444 194 L N 6.498 127.691 121.223 -0.050 0.000 2.601 194 L HA 0.010 6.161 4.340 3.019 0.000 0.277 194 L C 0.450 177.260 176.870 -0.101 0.000 1.219 194 L CA 0.531 55.329 54.840 -0.071 0.000 0.915 194 L CB 0.029 42.041 42.059 -0.078 0.000 1.160 194 L HN 0.525 nan 8.230 nan 0.000 0.494 195 R N 4.344 124.751 120.500 -0.155 0.000 2.297 195 R HA 0.434 6.585 4.340 3.019 0.000 0.308 195 R C -1.220 174.857 176.300 -0.371 0.000 1.029 195 R CA -0.436 55.523 56.100 -0.235 0.000 0.929 195 R CB 0.720 30.868 30.300 -0.254 0.000 1.046 195 R HN 0.572 nan 8.270 nan 0.000 0.461 196 L N 6.488 127.606 121.223 -0.176 0.000 2.282 196 L HA 0.256 6.407 4.340 3.019 0.000 0.287 196 L C -0.413 176.438 176.870 -0.033 0.000 1.075 196 L CA 0.246 55.047 54.840 -0.065 0.000 0.839 196 L CB 0.264 42.405 42.059 0.136 0.000 1.219 196 L HN 0.837 nan 8.230 nan 0.000 0.434 197 Y N 4.092 124.472 120.300 0.134 0.000 2.314 197 Y HA 0.274 6.615 4.550 2.985 0.000 0.293 197 Y C 1.620 177.595 175.900 0.126 0.000 1.129 197 Y CA 0.491 58.652 58.100 0.101 0.000 1.201 197 Y CB 0.103 38.587 38.460 0.039 0.000 0.999 197 Y HN 0.733 nan 8.280 nan 0.000 0.541 198 G N -1.435 107.539 108.800 0.290 0.000 2.344 198 G HA2 0.350 6.121 3.960 3.019 0.000 0.282 198 G HA3 0.350 6.121 3.960 3.019 0.000 0.282 198 G C -2.031 173.073 174.900 0.339 0.000 1.281 198 G CA -0.427 44.824 45.100 0.252 0.000 0.877 198 G HN 0.161 nan 8.290 nan 0.000 0.494 199 Y N -2.091 118.391 120.300 0.303 0.000 2.741 199 Y HA 0.790 7.149 4.550 3.015 0.000 0.339 199 Y C -0.986 175.185 175.900 0.452 0.000 1.226 199 Y CA -1.606 56.640 58.100 0.244 0.000 1.072 199 Y CB 0.723 39.239 38.460 0.093 0.000 1.331 199 Y HN 1.654 nan 8.280 nan 0.000 0.453 200 F N -1.220 118.993 119.950 0.439 0.000 2.877 200 F HA 0.866 7.201 4.527 3.013 0.000 0.319 200 F C -1.378 174.699 175.800 0.460 0.000 1.174 200 F CA -1.137 57.058 58.000 0.325 0.000 0.903 200 F CB 1.564 40.677 39.000 0.188 0.000 1.357 200 F HN 0.942 nan 8.300 nan 0.000 0.472 201 H N -1.715 117.642 119.070 0.479 0.000 3.008 201 H HA 0.765 7.132 4.556 3.018 0.000 0.354 201 H C -1.898 173.656 175.328 0.377 0.000 1.252 201 H CA -0.701 55.562 56.048 0.358 0.000 1.117 201 H CB 1.733 31.587 29.762 0.154 0.000 1.857 201 H HN 0.717 nan 8.280 nan 0.000 0.547 202 D N 0.309 120.996 120.400 0.477 0.000 2.658 202 D HA 0.490 6.941 4.640 3.019 0.000 0.243 202 D C 1.130 177.593 176.300 0.272 0.000 1.159 202 D CA -0.530 53.664 54.000 0.322 0.000 1.084 202 D CB 0.040 41.001 40.800 0.268 0.000 1.227 202 D HN 0.653 nan 8.370 nan 0.000 0.636 203 A N -1.304 121.601 122.820 0.142 0.000 2.067 203 A HA 0.078 6.210 4.320 3.019 0.000 0.217 203 A C 1.649 179.206 177.584 -0.045 0.000 1.156 203 A CA 1.515 53.590 52.037 0.063 0.000 0.683 203 A CB -0.793 18.236 19.000 0.048 0.000 0.808 203 A HN 0.531 nan 8.150 nan 0.000 0.455 204 T N -1.294 113.199 114.554 -0.101 0.000 3.026 204 T HA 0.245 6.407 4.350 3.019 0.000 0.245 204 T C 0.720 175.099 174.700 -0.534 0.000 1.004 204 T CA 0.229 62.120 62.100 -0.347 0.000 1.069 204 T CB 0.232 68.892 68.868 -0.346 0.000 1.005 204 T HN 0.387 nan 8.240 nan 0.000 0.472 205 R N 0.457 120.756 120.500 -0.335 0.000 2.854 205 R HA 0.738 6.890 4.340 3.019 0.000 0.271 205 R C -1.437 174.616 176.300 -0.412 0.000 0.994 205 R CA -0.720 55.099 56.100 -0.467 0.000 0.945 205 R CB 2.481 32.416 30.300 -0.609 0.000 1.194 205 R HN 0.072 nan 8.270 nan 0.000 0.476 206 V N 1.898 121.519 119.914 -0.488 0.000 2.547 206 V HA 0.566 6.498 4.120 3.019 0.000 0.299 206 V C -1.576 174.127 176.094 -0.652 0.000 1.040 206 V CA -0.519 61.559 62.300 -0.370 0.000 0.913 206 V CB 1.184 32.865 31.823 -0.236 0.000 0.992 206 V HN 0.652 nan 8.190 nan 0.000 0.449 207 Y N 5.994 126.066 120.300 -0.380 0.000 2.331 207 Y HA 0.663 7.022 4.550 3.015 0.000 0.334 207 Y C -0.418 175.244 175.900 -0.398 0.000 0.960 207 Y CA -0.965 56.809 58.100 -0.543 0.000 1.130 207 Y CB 1.748 39.499 38.460 -1.182 0.000 1.164 207 Y HN 0.417 nan 8.280 nan 0.000 0.458 208 L N 5.048 126.192 121.223 -0.131 0.000 2.272 208 L HA 0.432 6.584 4.340 3.019 0.000 0.289 208 L C -0.258 176.607 176.870 -0.009 0.000 1.032 208 L CA -0.975 53.836 54.840 -0.048 0.000 0.810 208 L CB 0.960 42.937 42.059 -0.137 0.000 1.205 208 L HN 0.570 nan 8.230 nan 0.000 0.422 209 I N 5.478 126.087 120.570 0.065 0.000 2.281 209 I HA 0.268 6.250 4.170 3.019 0.000 0.293 209 I C -0.283 175.922 176.117 0.147 0.000 1.085 209 I CA -0.103 61.233 61.300 0.060 0.000 1.257 209 I CB 0.213 38.251 38.000 0.062 0.000 1.430 209 I HN 0.344 nan 8.210 nan 0.000 0.489 210 L N 5.411 126.706 121.223 0.120 0.000 2.334 210 L HA 0.393 6.545 4.340 3.019 0.000 0.273 210 L C 0.532 177.475 176.870 0.122 0.000 1.013 210 L CA -0.762 54.101 54.840 0.039 0.000 0.816 210 L CB 1.772 43.868 42.059 0.061 0.000 1.278 210 L HN 0.544 nan 8.230 nan 0.000 0.431 211 E N 1.551 121.668 120.200 -0.139 0.000 2.529 211 E HA -0.123 6.039 4.350 3.019 0.000 0.259 211 E C -1.398 175.328 176.600 0.210 0.000 0.966 211 E CA 0.092 56.573 56.400 0.134 0.000 0.937 211 E CB 0.486 30.164 29.700 -0.037 0.000 0.923 211 E HN 0.434 nan 8.360 nan 0.000 0.468 212 Y N 3.187 123.559 120.300 0.120 0.000 2.336 212 Y HA 0.415 4.930 4.550 -0.059 0.000 0.335 212 Y C -0.481 175.431 175.900 0.019 0.000 1.046 212 Y CA -0.751 57.376 58.100 0.044 0.000 1.198 212 Y CB 0.977 39.446 38.460 0.016 0.000 1.182 212 Y HN 0.583 nan 8.280 nan 0.000 0.502 213 A N 8.629 131.156 122.820 -0.489 0.000 2.294 213 A HA 0.386 6.517 4.320 3.019 0.000 0.316 213 A C -2.213 174.881 177.584 -0.816 0.000 1.359 213 A CA -1.711 50.044 52.037 -0.470 0.000 0.956 213 A CB 0.193 19.038 19.000 -0.258 0.000 1.155 213 A HN 0.745 nan 8.150 nan 0.000 0.544 214 P HA -0.028 nan 4.420 nan 0.000 0.230 214 P C 0.863 178.010 177.300 -0.256 0.000 1.158 214 P CA 0.942 63.752 63.100 -0.484 0.000 0.769 214 P CB 0.230 31.845 31.700 -0.141 0.000 0.807 215 R N -1.296 119.067 120.500 -0.229 0.000 2.472 215 R HA 0.370 6.522 4.340 3.019 0.000 0.279 215 R C 1.074 177.294 176.300 -0.132 0.000 0.953 215 R CA 0.430 56.449 56.100 -0.136 0.000 1.088 215 R CB 0.304 30.543 30.300 -0.101 0.000 1.197 215 R HN 0.139 nan 8.270 nan 0.000 0.536 216 G N 1.864 110.559 108.800 -0.175 0.000 2.553 216 G HA2 -0.307 5.465 3.960 3.019 0.000 0.242 216 G HA3 -0.307 5.465 3.960 3.019 0.000 0.242 216 G C -0.806 174.029 174.900 -0.109 0.000 1.277 216 G CA -0.537 44.485 45.100 -0.129 0.000 0.910 216 G HN 0.304 nan 8.290 nan 0.000 0.576 217 E N -0.299 119.832 120.200 -0.115 0.000 2.200 217 E HA 0.472 6.634 4.350 3.019 0.000 0.283 217 E C 1.405 177.936 176.600 -0.115 0.000 1.015 217 E CA -0.209 56.129 56.400 -0.103 0.000 0.819 217 E CB 1.860 31.465 29.700 -0.159 0.000 1.081 217 E HN 0.460 nan 8.360 nan 0.000 0.397 218 V N 3.676 123.586 119.914 -0.006 0.000 2.332 218 V HA -0.326 5.606 4.120 3.019 0.000 0.248 218 V C 1.905 178.100 176.094 0.168 0.000 1.055 218 V CA 2.159 64.510 62.300 0.086 0.000 1.038 218 V CB -0.827 31.067 31.823 0.120 0.000 0.651 218 V HN 0.834 nan 8.190 nan 0.000 0.450 219 Y N 1.295 121.668 120.300 0.122 0.000 2.241 219 Y HA -0.228 6.134 4.550 3.020 0.000 0.286 219 Y C 2.238 178.193 175.900 0.092 0.000 1.166 219 Y CA 1.668 59.832 58.100 0.106 0.000 1.203 219 Y CB -0.728 37.764 38.460 0.054 0.000 0.977 219 Y HN 0.134 nan 8.280 nan 0.000 0.529 220 K N -0.066 119.921 120.400 -0.689 0.000 2.103 220 K HA -0.159 5.972 4.320 3.019 0.000 0.204 220 K C 2.043 178.575 176.600 -0.113 0.000 1.052 220 K CA 1.343 57.337 56.287 -0.487 0.000 0.945 220 K CB -0.132 32.029 32.500 -0.565 0.000 0.722 220 K HN 0.259 nan 8.250 nan 0.000 0.443 221 E N 1.369 121.565 120.200 -0.008 0.000 2.058 221 E HA -0.186 5.976 4.350 3.019 0.000 0.194 221 E C 1.776 178.528 176.600 0.254 0.000 0.997 221 E CA 0.828 57.328 56.400 0.166 0.000 0.801 221 E CB -0.194 29.653 29.700 0.244 0.000 0.746 221 E HN 0.062 nan 8.360 nan 0.000 0.450 222 L N 0.959 122.308 121.223 0.211 0.000 2.079 222 L HA -0.218 5.934 4.340 3.019 0.000 0.210 222 L C 2.096 178.923 176.870 -0.072 0.000 1.081 222 L CA 2.031 56.789 54.840 -0.137 0.000 0.752 222 L CB -0.626 41.394 42.059 -0.066 0.000 0.896 222 L HN 0.314 nan 8.230 nan 0.000 0.433 223 Q N -1.291 118.522 119.800 0.023 0.000 2.212 223 Q HA -0.192 5.960 4.340 3.019 0.000 0.199 223 Q C 2.155 178.164 176.000 0.015 0.000 0.950 223 Q CA 1.003 56.821 55.803 0.025 0.000 0.863 223 Q CB -0.444 28.334 28.738 0.067 0.000 0.944 223 Q HN 0.477 nan 8.270 nan 0.000 0.465 224 K N 1.384 121.798 120.400 0.022 0.000 2.032 224 K HA -0.106 6.026 4.320 3.019 0.000 0.209 224 K C 1.930 178.546 176.600 0.028 0.000 1.048 224 K CA 1.290 57.592 56.287 0.024 0.000 0.927 224 K CB 0.008 32.524 32.500 0.028 0.000 0.712 224 K HN 0.223 nan 8.250 nan 0.000 0.441 225 L N -0.446 120.807 121.223 0.049 0.000 2.446 225 L HA 0.042 6.193 4.340 3.019 0.000 0.219 225 L C 1.234 178.090 176.870 -0.023 0.000 1.116 225 L CA 0.289 55.156 54.840 0.044 0.000 0.844 225 L CB 0.170 42.322 42.059 0.155 0.000 0.970 225 L HN 0.239 nan 8.230 nan 0.000 0.457 226 S N -0.475 115.190 115.700 -0.058 0.000 1.537 226 S HA -0.230 6.052 4.470 3.019 0.000 0.241 226 S C 0.286 174.803 174.600 -0.139 0.000 0.763 226 S CA 2.129 60.283 58.200 -0.076 0.000 1.304 226 S CB -0.587 62.581 63.200 -0.052 0.000 1.584 226 S HN 0.698 nan 8.310 nan 0.000 0.514 227 K N -0.439 119.858 120.400 -0.173 0.000 2.607 227 K HA 0.660 6.792 4.320 3.019 0.000 0.287 227 K C -1.631 174.896 176.600 -0.122 0.000 0.996 227 K CA -0.956 55.196 56.287 -0.226 0.000 0.876 227 K CB 0.747 33.204 32.500 -0.073 0.000 1.496 227 K HN 0.046 nan 8.250 nan 0.000 0.415 228 F N 1.637 121.629 119.950 0.069 0.000 2.425 228 F HA 0.237 6.576 4.527 3.020 0.000 0.331 228 F C 0.561 176.366 175.800 0.008 0.000 1.085 228 F CA -0.863 57.136 58.000 -0.003 0.000 1.028 228 F CB 1.009 39.965 39.000 -0.073 0.000 1.177 228 F HN 0.712 nan 8.300 nan 0.000 0.487 229 D N 0.240 120.741 120.400 0.169 0.000 2.384 229 D HA 0.051 6.502 4.640 3.019 0.000 0.244 229 D C 0.676 177.031 176.300 0.091 0.000 1.251 229 D CA -0.182 53.871 54.000 0.090 0.000 0.961 229 D CB 0.440 41.249 40.800 0.016 0.000 1.116 229 D HN 0.633 nan 8.370 nan 0.000 0.484 230 E N -1.016 119.240 120.200 0.093 0.000 2.106 230 E HA -0.238 5.924 4.350 3.019 0.000 0.192 230 E C 1.758 178.262 176.600 -0.160 0.000 0.984 230 E CA 0.796 57.251 56.400 0.092 0.000 0.806 230 E CB -0.061 29.717 29.700 0.131 0.000 0.750 230 E HN 0.632 nan 8.360 nan 0.000 0.458 231 Q N 1.222 120.919 119.800 -0.173 0.000 2.046 231 Q HA -0.182 5.969 4.340 3.019 0.000 0.200 231 Q C 2.332 178.153 176.000 -0.299 0.000 0.975 231 Q CA 1.138 56.797 55.803 -0.240 0.000 0.836 231 Q CB 0.043 28.666 28.738 -0.192 0.000 0.896 231 Q HN 0.072 nan 8.270 nan 0.000 0.428 232 R N -0.571 119.730 120.500 -0.332 0.000 2.066 232 R HA -0.102 6.049 4.340 3.019 0.000 0.232 232 R C 2.074 177.956 176.300 -0.696 0.000 1.131 232 R CA 1.885 57.616 56.100 -0.615 0.000 0.955 232 R CB -0.257 29.630 30.300 -0.689 0.000 0.851 232 R HN 0.295 nan 8.270 nan 0.000 0.432 233 T N 0.639 115.026 114.554 -0.277 0.000 2.708 233 T HA -0.099 6.063 4.350 3.019 0.000 0.266 233 T C 1.805 176.574 174.700 0.116 0.000 1.037 233 T CA 1.410 63.534 62.100 0.039 0.000 1.146 233 T CB -0.259 68.839 68.868 0.383 0.000 0.865 233 T HN 0.426 nan 8.240 nan 0.000 0.435 234 A N 1.233 124.008 122.820 -0.076 0.000 1.930 234 A HA -0.086 6.045 4.320 3.019 0.000 0.217 234 A C 2.533 180.072 177.584 -0.076 0.000 1.175 234 A CA 1.872 53.809 52.037 -0.166 0.000 0.627 234 A CB -1.105 17.492 19.000 -0.671 0.000 0.815 234 A HN 0.476 nan 8.150 nan 0.000 0.443 235 T N -0.989 113.474 114.554 -0.152 0.000 2.777 235 T HA -0.120 6.042 4.350 3.019 0.000 0.266 235 T C 1.762 176.495 174.700 0.055 0.000 1.040 235 T CA 1.496 63.535 62.100 -0.101 0.000 1.141 235 T CB -0.426 68.323 68.868 -0.200 0.000 0.868 235 T HN 0.478 nan 8.240 nan 0.000 0.444 236 Y N 1.369 121.645 120.300 -0.040 0.000 2.128 236 Y HA -0.073 6.288 4.550 3.019 0.000 0.284 236 Y C 2.449 178.429 175.900 0.133 0.000 1.154 236 Y CA -0.241 57.872 58.100 0.022 0.000 1.149 236 Y CB -0.934 37.506 38.460 -0.033 0.000 0.976 236 Y HN 0.154 nan 8.280 nan 0.000 0.505 237 I N -0.553 120.228 120.570 0.351 0.000 2.286 237 I HA -0.263 5.719 4.170 3.019 0.000 0.248 237 I C 2.193 178.424 176.117 0.189 0.000 1.115 237 I CA 1.526 62.998 61.300 0.286 0.000 1.392 237 I CB -1.721 36.466 38.000 0.312 0.000 1.065 237 I HN 0.193 nan 8.210 nan 0.000 0.418 238 T N 0.673 115.316 114.554 0.149 0.000 2.684 238 T HA -0.197 5.964 4.350 3.019 0.000 0.267 238 T C 1.817 176.586 174.700 0.115 0.000 1.036 238 T CA 1.544 63.710 62.100 0.109 0.000 1.148 238 T CB -0.198 68.710 68.868 0.067 0.000 0.863 238 T HN 0.397 nan 8.240 nan 0.000 0.436 239 E N 0.650 120.928 120.200 0.130 0.000 2.058 239 E HA -0.098 6.064 4.350 3.019 0.000 0.194 239 E C 2.237 178.905 176.600 0.114 0.000 0.997 239 E CA 1.017 57.497 56.400 0.132 0.000 0.801 239 E CB -0.306 29.476 29.700 0.137 0.000 0.746 239 E HN 0.394 nan 8.360 nan 0.000 0.450 240 L N 0.288 121.576 121.223 0.109 0.000 2.056 240 L HA -0.147 6.004 4.340 3.019 0.000 0.207 240 L C 2.544 179.430 176.870 0.026 0.000 1.078 240 L CA 0.887 55.764 54.840 0.062 0.000 0.749 240 L CB -0.409 41.709 42.059 0.099 0.000 0.901 240 L HN 0.163 nan 8.230 nan 0.000 0.433 241 A N 0.088 122.944 122.820 0.061 0.000 1.933 241 A HA -0.204 5.928 4.320 3.019 0.000 0.218 241 A C 2.051 179.648 177.584 0.022 0.000 1.175 241 A CA 1.733 53.794 52.037 0.040 0.000 0.628 241 A CB -0.506 18.540 19.000 0.077 0.000 0.814 241 A HN 0.426 nan 8.150 nan 0.000 0.444 242 N N 0.550 119.288 118.700 0.063 0.000 2.084 242 N HA -0.119 6.433 4.740 3.019 0.000 0.190 242 N C 1.989 177.482 175.510 -0.030 0.000 1.030 242 N CA 1.652 54.769 53.050 0.112 0.000 0.849 242 N CB -0.665 37.956 38.487 0.224 0.000 1.012 242 N HN 0.449 nan 8.380 nan 0.000 0.423 243 A N 1.566 124.230 122.820 -0.260 0.000 1.865 243 A HA -0.095 6.037 4.320 3.019 0.000 0.217 243 A C 2.432 179.852 177.584 -0.273 0.000 1.191 243 A CA 1.146 52.794 52.037 -0.647 0.000 0.623 243 A CB -0.923 17.845 19.000 -0.387 0.000 0.826 243 A HN 0.235 nan 8.150 nan 0.000 0.444 244 L N -0.645 120.465 121.223 -0.189 0.000 2.083 244 L HA -0.152 6.000 4.340 3.019 0.000 0.209 244 L C 2.901 179.526 176.870 -0.407 0.000 1.083 244 L CA 1.442 56.123 54.840 -0.266 0.000 0.752 244 L CB -0.415 41.494 42.059 -0.251 0.000 0.899 244 L HN 0.518 nan 8.230 nan 0.000 0.433 245 S N -0.804 114.769 115.700 -0.211 0.000 2.368 245 S HA -0.242 6.039 4.470 3.019 0.000 0.224 245 S C 2.075 176.687 174.600 0.020 0.000 1.029 245 S CA 0.992 59.131 58.200 -0.102 0.000 0.988 245 S CB -0.327 62.885 63.200 0.019 0.000 0.838 245 S HN 0.490 nan 8.310 nan 0.000 0.462 246 Y N 1.541 121.803 120.300 -0.063 0.000 2.128 246 Y HA -0.196 6.168 4.550 3.022 0.000 0.284 246 Y C 2.616 178.524 175.900 0.013 0.000 1.154 246 Y CA 1.711 59.817 58.100 0.010 0.000 1.149 246 Y CB -1.062 37.426 38.460 0.046 0.000 0.976 246 Y HN 0.390 nan 8.280 nan 0.000 0.505 247 C N 0.428 119.695 119.300 -0.055 0.000 2.398 247 C HA -0.259 6.013 4.460 3.019 0.000 0.276 247 C C 2.580 177.584 174.990 0.023 0.000 1.222 247 C CA 1.812 60.790 59.018 -0.068 0.000 1.746 247 C CB -1.663 26.090 27.740 0.022 0.000 2.039 247 C HN 0.680 nan 8.230 nan 0.000 0.470 248 H N 0.390 119.433 119.070 -0.045 0.000 2.387 248 H HA -0.151 6.217 4.556 3.020 0.000 0.299 248 H C 2.454 177.749 175.328 -0.054 0.000 1.099 248 H CA 1.530 57.565 56.048 -0.023 0.000 1.315 248 H CB -0.099 29.671 29.762 0.014 0.000 1.380 248 H HN 0.623 nan 8.280 nan 0.000 0.513 249 S N 0.536 116.258 115.700 0.036 0.000 2.474 249 S HA -0.051 6.230 4.470 3.019 0.000 0.235 249 S C 1.451 175.990 174.600 -0.101 0.000 0.997 249 S CA 0.701 58.882 58.200 -0.030 0.000 0.949 249 S CB 0.152 63.329 63.200 -0.038 0.000 0.766 249 S HN 0.193 nan 8.310 nan 0.000 0.517 250 K N 0.776 121.077 120.400 -0.165 0.000 2.498 250 K HA 0.290 6.421 4.320 3.019 0.000 0.207 250 K C -0.097 176.472 176.600 -0.052 0.000 1.033 250 K CA -0.290 55.909 56.287 -0.147 0.000 1.138 250 K CB 0.149 32.496 32.500 -0.255 0.000 0.860 250 K HN 0.126 nan 8.250 nan 0.000 0.490 251 R N -0.379 120.109 120.500 -0.020 0.000 3.641 251 R HA -0.124 6.027 4.340 3.019 0.000 0.286 251 R C -0.613 175.701 176.300 0.024 0.000 1.153 251 R CA 0.305 56.405 56.100 -0.001 0.000 0.775 251 R CB -3.011 27.286 30.300 -0.005 0.000 1.215 251 R HN -0.009 nan 8.270 nan 0.000 0.474 252 V N 2.364 122.307 119.914 0.049 0.000 2.334 252 V HA 0.546 6.478 4.120 3.019 0.000 0.281 252 V C 0.987 177.175 176.094 0.156 0.000 1.016 252 V CA -0.660 61.688 62.300 0.080 0.000 0.832 252 V CB 1.585 33.442 31.823 0.056 0.000 0.999 252 V HN 0.304 nan 8.190 nan 0.000 0.439 253 I N 1.374 122.033 120.570 0.148 0.000 3.170 253 I HA 0.715 6.696 4.170 3.019 0.000 0.312 253 I C 0.571 176.834 176.117 0.245 0.000 1.085 253 I CA -1.021 60.403 61.300 0.207 0.000 0.999 253 I CB 1.565 39.625 38.000 0.100 0.000 1.233 253 I HN 0.611 nan 8.210 nan 0.000 0.467 254 H N 0.748 119.891 119.070 0.121 0.000 2.791 254 H HA -0.131 6.238 4.556 3.021 0.000 0.302 254 H C -0.612 174.748 175.328 0.052 0.000 1.198 254 H CA 0.290 56.372 56.048 0.058 0.000 1.145 254 H CB -0.923 28.841 29.762 0.003 0.000 1.385 254 H HN 0.537 nan 8.280 nan 0.000 0.409 255 R N 1.183 121.685 120.500 0.004 0.000 2.537 255 R HA 0.079 6.231 4.340 3.019 0.000 0.280 255 R C 0.027 176.240 176.300 -0.146 0.000 1.058 255 R CA 0.151 56.204 56.100 -0.079 0.000 1.057 255 R CB 0.186 30.471 30.300 -0.027 0.000 0.973 255 R HN 0.503 nan 8.270 nan 0.000 0.438 256 D N 3.337 123.626 120.400 -0.185 0.000 2.338 256 D HA 0.034 6.486 4.640 3.019 0.000 0.255 256 D C 0.896 177.109 176.300 -0.144 0.000 1.237 256 D CA -0.074 53.816 54.000 -0.184 0.000 0.883 256 D CB 0.227 40.924 40.800 -0.172 0.000 1.087 256 D HN 0.581 nan 8.370 nan 0.000 0.485 257 I N 0.648 121.133 120.570 -0.142 0.000 3.833 257 I HA 0.239 6.220 4.170 3.019 0.000 0.328 257 I C 0.205 176.183 176.117 -0.231 0.000 1.554 257 I CA -0.951 60.275 61.300 -0.123 0.000 1.116 257 I CB -0.094 37.883 38.000 -0.037 0.000 1.182 257 I HN 0.110 nan 8.210 nan 0.000 0.459 258 K N 0.972 121.104 120.400 -0.448 0.000 2.336 258 K HA 0.338 6.470 4.320 3.019 0.000 0.262 258 K C -1.973 174.441 176.600 -0.310 0.000 0.992 258 K CA -0.944 54.901 56.287 -0.737 0.000 0.927 258 K CB 0.010 31.944 32.500 -0.943 0.000 0.956 258 K HN -0.154 nan 8.250 nan 0.000 0.495 259 P HA -0.248 nan 4.420 nan 0.000 0.215 259 P C 0.693 178.034 177.300 0.068 0.000 1.153 259 P CA 1.405 64.525 63.100 0.034 0.000 0.853 259 P CB -0.023 31.760 31.700 0.138 0.000 0.788 260 E N -0.844 119.348 120.200 -0.012 0.000 2.463 260 E HA -0.154 6.008 4.350 3.019 0.000 0.201 260 E C 0.735 177.330 176.600 -0.008 0.000 1.045 260 E CA 0.983 57.375 56.400 -0.014 0.000 0.872 260 E CB -1.137 28.457 29.700 -0.176 0.000 0.797 260 E HN 0.287 nan 8.360 nan 0.000 0.538 261 N N -0.009 118.663 118.700 -0.047 0.000 2.234 261 N HA 0.219 6.771 4.740 3.019 0.000 0.227 261 N C -0.983 174.500 175.510 -0.046 0.000 1.151 261 N CA -0.034 52.979 53.050 -0.061 0.000 0.865 261 N CB 0.421 38.844 38.487 -0.107 0.000 1.066 261 N HN 0.018 nan 8.380 nan 0.000 0.515 262 L N 1.157 122.376 121.223 -0.007 0.000 2.356 262 L HA 0.512 6.663 4.340 3.019 0.000 0.277 262 L C -0.608 176.249 176.870 -0.023 0.000 0.996 262 L CA -0.649 54.178 54.840 -0.020 0.000 0.822 262 L CB 1.841 43.902 42.059 0.003 0.000 1.256 262 L HN -0.122 nan 8.230 nan 0.000 0.413 263 L N 3.435 124.623 121.223 -0.059 0.000 2.298 263 L HA 0.638 6.790 4.340 3.019 0.000 0.268 263 L C -0.691 176.114 176.870 -0.109 0.000 1.010 263 L CA -0.952 53.842 54.840 -0.077 0.000 0.812 263 L CB 2.136 44.145 42.059 -0.083 0.000 1.331 263 L HN 0.430 nan 8.230 nan 0.000 0.450 264 L N 0.243 121.393 121.223 -0.121 0.000 2.356 264 L HA 0.541 6.692 4.340 3.019 0.000 0.277 264 L C 0.438 177.235 176.870 -0.122 0.000 0.996 264 L CA -0.424 54.346 54.840 -0.115 0.000 0.822 264 L CB 1.790 43.788 42.059 -0.102 0.000 1.256 264 L HN 0.657 nan 8.230 nan 0.000 0.413 265 G N 0.268 109.014 108.800 -0.089 0.000 2.588 265 G HA2 0.197 5.969 3.960 3.019 0.000 0.278 265 G HA3 0.197 5.969 3.960 3.019 0.000 0.278 265 G C 0.968 175.824 174.900 -0.072 0.000 1.307 265 G CA 0.186 45.237 45.100 -0.081 0.000 1.016 265 G HN 0.707 nan 8.290 nan 0.000 0.503 266 S N -1.606 114.060 115.700 -0.056 0.000 2.507 266 S HA 0.118 6.400 4.470 3.019 0.000 0.235 266 S C 1.621 176.201 174.600 -0.034 0.000 0.988 266 S CA 1.079 59.253 58.200 -0.044 0.000 0.944 266 S CB 0.078 63.262 63.200 -0.026 0.000 0.762 266 S HN 1.045 nan 8.310 nan 0.000 0.526 267 A N 0.163 122.965 122.820 -0.030 0.000 2.535 267 A HA 0.684 6.815 4.320 3.019 0.000 0.273 267 A C 1.453 179.019 177.584 -0.029 0.000 1.267 267 A CA 0.069 52.089 52.037 -0.028 0.000 0.940 267 A CB -0.809 18.179 19.000 -0.021 0.000 1.101 267 A HN 1.347 nan 8.150 nan 0.000 0.521 268 G N 0.555 109.336 108.800 -0.031 0.000 2.155 268 G HA2 -0.285 5.486 3.960 3.019 0.000 0.257 268 G HA3 -0.285 5.486 3.960 3.019 0.000 0.257 268 G C 0.070 174.993 174.900 0.039 0.000 0.983 268 G CA 0.447 45.537 45.100 -0.018 0.000 0.676 268 G HN 0.946 nan 8.290 nan 0.000 0.528 269 E N 1.122 121.334 120.200 0.020 0.000 2.313 269 E HA 0.480 6.641 4.350 3.019 0.000 0.272 269 E C 0.543 177.139 176.600 -0.008 0.000 1.038 269 E CA -0.896 55.531 56.400 0.045 0.000 0.863 269 E CB 1.018 30.732 29.700 0.024 0.000 1.060 269 E HN 0.344 nan 8.360 nan 0.000 0.402 270 L N 1.796 123.000 121.223 -0.031 0.000 2.456 270 L HA 0.112 6.264 4.340 3.019 0.000 0.272 270 L C 0.467 177.304 176.870 -0.055 0.000 1.189 270 L CA 0.268 55.034 54.840 -0.124 0.000 0.846 270 L CB 0.111 42.068 42.059 -0.170 0.000 1.111 270 L HN 0.475 nan 8.230 nan 0.000 0.475 271 K N 3.305 123.661 120.400 -0.072 0.000 2.579 271 K HA 0.461 6.593 4.320 3.019 0.000 0.250 271 K C -0.828 175.737 176.600 -0.058 0.000 0.952 271 K CA -0.216 56.041 56.287 -0.050 0.000 0.857 271 K CB 1.210 33.675 32.500 -0.058 0.000 1.123 271 K HN 0.345 nan 8.250 nan 0.000 0.433 272 I N 3.512 124.050 120.570 -0.052 0.000 2.505 272 I HA 0.124 6.106 4.170 3.019 0.000 0.287 272 I C 0.653 176.717 176.117 -0.089 0.000 1.104 272 I CA -0.219 61.040 61.300 -0.068 0.000 1.387 272 I CB 0.958 38.916 38.000 -0.069 0.000 1.404 272 I HN 0.616 nan 8.210 nan 0.000 0.528 273 A N 6.593 129.356 122.820 -0.095 0.000 2.332 273 A HA 0.302 6.434 4.320 3.019 0.000 0.258 273 A C -0.242 177.233 177.584 -0.182 0.000 1.087 273 A CA -0.523 51.447 52.037 -0.112 0.000 0.802 273 A CB 0.275 19.225 19.000 -0.082 0.000 1.042 273 A HN 0.688 nan 8.150 nan 0.000 0.489 274 D N -0.385 119.864 120.400 -0.251 0.000 2.272 274 D HA 0.486 6.937 4.640 3.019 0.000 0.247 274 D C -0.287 175.730 176.300 -0.472 0.000 0.990 274 D CA -0.087 53.582 54.000 -0.553 0.000 0.931 274 D CB 0.572 40.814 40.800 -0.931 0.000 1.195 274 D HN 0.468 nan 8.370 nan 0.000 0.477 275 F N -0.321 119.509 119.950 -0.200 0.000 3.039 275 F HA -0.188 6.146 4.527 3.012 0.000 0.287 275 F C 1.688 177.060 175.800 -0.714 0.000 0.956 275 F CA 0.185 57.855 58.000 -0.549 0.000 0.971 275 F CB -1.888 36.738 39.000 -0.622 0.000 0.943 275 F HN 0.576 nan 8.300 nan 0.000 0.766 276 G N 0.681 109.321 108.800 -0.268 0.000 2.479 276 G HA2 -0.260 5.512 3.960 3.019 0.000 0.220 276 G HA3 -0.260 5.512 3.960 3.019 0.000 0.220 276 G C 1.254 176.079 174.900 -0.124 0.000 1.115 276 G CA 0.722 45.720 45.100 -0.170 0.000 0.757 276 G HN 0.858 nan 8.290 nan 0.000 0.560 277 W N 1.410 122.744 121.300 0.056 0.000 2.595 277 W HA 0.031 6.509 4.660 3.029 0.000 0.257 277 W C 1.707 178.270 176.519 0.073 0.000 1.267 277 W CA 0.883 58.261 57.345 0.056 0.000 1.300 277 W CB -1.034 28.474 29.460 0.081 0.000 1.120 277 W HN 0.341 nan 8.180 nan 0.000 0.618 278 S N 0.327 115.758 115.700 -0.448 0.000 2.593 278 S HA 0.226 6.507 4.470 3.019 0.000 0.217 278 S C 0.427 174.860 174.600 -0.279 0.000 0.966 278 S CA -0.035 57.991 58.200 -0.291 0.000 0.914 278 S CB -0.538 62.235 63.200 -0.712 0.000 0.776 278 S HN -0.031 nan 8.310 nan 0.000 0.523 279 V N 2.129 121.888 119.914 -0.259 0.000 2.815 279 V HA 0.459 6.390 4.120 3.019 0.000 0.314 279 V C -0.489 175.453 176.094 -0.254 0.000 1.064 279 V CA -1.200 60.941 62.300 -0.264 0.000 0.952 279 V CB 1.501 33.247 31.823 -0.128 0.000 1.020 279 V HN 0.439 nan 8.190 nan 0.000 0.439 280 H N 1.060 120.071 119.070 -0.098 0.000 2.679 280 H HA 0.594 6.960 4.556 3.017 0.000 0.369 280 H C 0.507 175.783 175.328 -0.087 0.000 1.178 280 H CA 0.297 56.295 56.048 -0.084 0.000 1.419 280 H CB 0.359 30.070 29.762 -0.085 0.000 1.458 280 H HN 0.907 nan 8.280 nan 0.000 0.605 281 A N 2.459 125.306 122.820 0.044 0.000 2.425 281 A HA 0.292 6.423 4.320 3.019 0.000 0.249 281 A C -2.193 175.338 177.584 -0.087 0.000 1.084 281 A CA -1.434 50.574 52.037 -0.049 0.000 0.781 281 A CB -0.397 18.577 19.000 -0.042 0.000 1.019 281 A HN 0.534 nan 8.150 nan 0.000 0.490 282 P HA 0.025 nan 4.420 nan 0.000 0.265 282 P C 1.032 178.242 177.300 -0.150 0.000 1.193 282 P CA 0.563 63.509 63.100 -0.257 0.000 0.765 282 P CB 0.853 32.116 31.700 -0.729 0.000 0.823 283 S N 2.114 117.766 115.700 -0.080 0.000 2.356 283 S HA -0.188 6.094 4.470 3.019 0.000 0.223 283 S C 1.824 176.407 174.600 -0.030 0.000 1.032 283 S CA 1.684 59.856 58.200 -0.047 0.000 1.005 283 S CB -1.592 61.585 63.200 -0.038 0.000 0.867 283 S HN 0.502 nan 8.310 nan 0.000 0.449 284 S N 1.493 117.191 115.700 -0.004 0.000 2.465 284 S HA 0.060 6.342 4.470 3.019 0.000 0.241 284 S C 1.123 175.729 174.600 0.010 0.000 1.000 284 S CA 0.143 58.361 58.200 0.031 0.000 0.964 284 S CB -0.410 62.853 63.200 0.104 0.000 0.763 284 S HN 0.366 nan 8.310 nan 0.000 0.512 285 R N 1.598 122.061 120.500 -0.061 0.000 2.719 285 R HA 0.454 6.605 4.340 3.019 0.000 0.233 285 R C 0.689 176.955 176.300 -0.057 0.000 1.257 285 R CA -0.894 55.157 56.100 -0.082 0.000 1.109 285 R CB 0.361 30.518 30.300 -0.239 0.000 1.447 285 R HN 0.507 nan 8.270 nan 0.000 0.537 292 T N 1.985 116.611 114.554 0.120 0.000 2.812 292 T HA -0.032 6.130 4.350 3.019 0.000 0.264 292 T C 2.295 177.103 174.700 0.181 0.000 1.042 292 T CA 1.488 63.667 62.100 0.132 0.000 1.140 292 T CB -0.153 68.778 68.868 0.106 0.000 0.870 292 T HN 0.144 nan 8.240 nan 0.000 0.445 293 L N 1.933 123.263 121.223 0.178 0.000 2.012 293 L HA -0.114 6.038 4.340 3.019 0.000 0.210 293 L C 1.873 178.839 176.870 0.161 0.000 1.073 293 L CA 1.853 56.793 54.840 0.166 0.000 0.748 293 L CB -0.820 41.366 42.059 0.212 0.000 0.891 293 L HN 0.089 nan 8.230 nan 0.000 0.431 294 D N -1.296 119.222 120.400 0.196 0.000 2.239 294 D HA -0.242 6.210 4.640 3.019 0.000 0.202 294 D C 1.239 177.625 176.300 0.143 0.000 0.993 294 D CA 1.522 55.631 54.000 0.183 0.000 0.874 294 D CB -0.020 40.916 40.800 0.226 0.000 0.922 294 D HN 0.501 nan 8.370 nan 0.000 0.464 295 Y N -0.514 119.865 120.300 0.132 0.000 2.531 295 Y HA 0.288 6.651 4.550 3.022 0.000 0.249 295 Y C 0.557 176.588 175.900 0.220 0.000 1.168 295 Y CA -0.311 57.900 58.100 0.185 0.000 1.226 295 Y CB 0.492 39.018 38.460 0.109 0.000 1.177 295 Y HN -0.199 nan 8.280 nan 0.000 0.527 296 L N 3.223 124.559 121.223 0.189 0.000 2.331 296 L HA 0.271 6.423 4.340 3.019 0.000 0.278 296 L C -2.206 174.442 176.870 -0.370 0.000 1.106 296 L CA -1.936 52.884 54.840 -0.033 0.000 0.824 296 L CB 0.716 42.727 42.059 -0.079 0.000 1.142 296 L HN -0.110 nan 8.230 nan 0.000 0.443 297 P HA 0.143 nan 4.420 nan 0.000 0.272 297 P C -2.200 174.446 177.300 -1.089 0.000 1.230 297 P CA -1.385 60.828 63.100 -1.479 0.000 0.788 297 P CB 0.116 31.248 31.700 -0.947 0.000 0.949 298 P HA -0.181 nan 4.420 nan 0.000 0.217 298 P C 1.428 178.357 177.300 -0.618 0.000 1.150 298 P CA 1.455 64.023 63.100 -0.885 0.000 0.832 298 P CB -0.249 30.793 31.700 -1.097 0.000 0.787 299 E N -0.097 119.756 120.200 -0.578 0.000 2.153 299 E HA -0.163 5.999 4.350 3.019 0.000 0.194 299 E C 1.772 178.219 176.600 -0.255 0.000 0.988 299 E CA 1.333 57.529 56.400 -0.340 0.000 0.811 299 E CB -1.135 28.410 29.700 -0.259 0.000 0.746 299 E HN 0.296 nan 8.360 nan 0.000 0.466 300 M N 0.867 120.278 119.600 -0.314 0.000 2.349 300 M HA 0.085 6.376 4.480 3.019 0.000 0.266 300 M C 2.576 178.766 176.300 -0.184 0.000 1.076 300 M CA 0.985 56.149 55.300 -0.226 0.000 1.126 300 M CB -0.243 32.167 32.600 -0.316 0.000 1.392 300 M HN 0.187 nan 8.290 nan 0.000 0.440 301 I N -2.024 118.386 120.570 -0.267 0.000 2.716 301 I HA -0.043 5.939 4.170 3.019 0.000 0.259 301 I C 0.929 176.971 176.117 -0.125 0.000 1.172 301 I CA 1.187 62.354 61.300 -0.222 0.000 1.478 301 I CB -0.313 37.383 38.000 -0.507 0.000 1.104 301 I HN 0.132 nan 8.210 nan 0.000 0.439 302 E N 1.752 121.853 120.200 -0.165 0.000 2.403 302 E HA 0.176 6.337 4.350 3.019 0.000 0.187 302 E C 1.332 177.908 176.600 -0.039 0.000 1.073 302 E CA 0.414 56.773 56.400 -0.069 0.000 0.888 302 E CB 0.064 29.715 29.700 -0.082 0.000 1.035 302 E HN 0.729 nan 8.360 nan 0.000 0.471 303 G N 1.926 110.701 108.800 -0.041 0.000 2.187 303 G HA2 -0.373 5.398 3.960 3.019 0.000 0.261 303 G HA3 -0.373 5.398 3.960 3.019 0.000 0.261 303 G C 0.367 175.247 174.900 -0.032 0.000 1.000 303 G CA 0.467 45.553 45.100 -0.024 0.000 0.718 303 G HN 0.223 nan 8.290 nan 0.000 0.519 304 R N -0.934 119.537 120.500 -0.050 0.000 2.574 304 R HA 0.574 6.726 4.340 3.019 0.000 0.266 304 R C 1.385 177.657 176.300 -0.047 0.000 1.157 304 R CA -0.793 55.278 56.100 -0.048 0.000 1.187 304 R CB 0.167 30.434 30.300 -0.056 0.000 1.179 304 R HN 0.217 nan 8.270 nan 0.000 0.600 305 M N 1.873 121.435 119.600 -0.063 0.000 2.232 305 M HA 0.088 6.380 4.480 3.019 0.000 0.321 305 M C 0.384 176.640 176.300 -0.074 0.000 1.101 305 M CA 0.632 55.868 55.300 -0.106 0.000 1.181 305 M CB 0.384 32.917 32.600 -0.112 0.000 1.432 305 M HN 0.693 nan 8.290 nan 0.000 0.457 306 H N -0.630 118.373 119.070 -0.111 0.000 2.946 306 H HA 0.722 7.090 4.556 3.019 0.000 0.365 306 H C -1.712 173.553 175.328 -0.104 0.000 1.197 306 H CA -0.832 55.138 56.048 -0.130 0.000 1.131 306 H CB 2.032 31.681 29.762 -0.188 0.000 1.849 306 H HN 0.650 nan 8.280 nan 0.000 0.555 307 D N 0.406 120.868 120.400 0.104 0.000 2.989 307 D HA 0.068 6.519 4.640 3.019 0.000 0.284 307 D C 0.588 176.918 176.300 0.050 0.000 1.212 307 D CA -0.547 53.472 54.000 0.032 0.000 1.055 307 D CB 0.131 40.912 40.800 -0.033 0.000 1.351 307 D HN 0.532 nan 8.370 nan 0.000 0.611 308 E N -0.204 119.950 120.200 -0.077 0.000 2.265 308 E HA -0.070 6.091 4.350 3.019 0.000 0.196 308 E C 1.387 178.005 176.600 0.029 0.000 0.996 308 E CA 0.837 57.120 56.400 -0.194 0.000 0.832 308 E CB -0.222 29.078 29.700 -0.666 0.000 0.756 308 E HN 0.201 nan 8.360 nan 0.000 0.491 309 K N 0.632 121.059 120.400 0.045 0.000 2.360 309 K HA -0.037 6.094 4.320 3.019 0.000 0.201 309 K C 1.823 178.496 176.600 0.121 0.000 1.046 309 K CA 0.388 56.733 56.287 0.097 0.000 0.940 309 K CB -0.391 32.148 32.500 0.064 0.000 0.748 309 K HN 0.143 nan 8.250 nan 0.000 0.465 310 V N 1.865 121.828 119.914 0.082 0.000 2.490 310 V HA -0.229 5.702 4.120 3.019 0.000 0.250 310 V C 1.598 177.815 176.094 0.206 0.000 1.061 310 V CA 1.808 64.144 62.300 0.060 0.000 1.064 310 V CB -0.280 31.471 31.823 -0.120 0.000 0.670 310 V HN 0.275 nan 8.190 nan 0.000 0.461 311 D N -0.403 120.141 120.400 0.241 0.000 2.183 311 D HA -0.062 6.390 4.640 3.019 0.000 0.203 311 D C 2.143 178.569 176.300 0.211 0.000 0.969 311 D CA 0.658 54.808 54.000 0.250 0.000 0.842 311 D CB -0.001 40.975 40.800 0.294 0.000 0.957 311 D HN 0.245 nan 8.370 nan 0.000 0.484 312 L N 0.347 121.698 121.223 0.214 0.000 2.083 312 L HA -0.153 5.999 4.340 3.019 0.000 0.209 312 L C 2.288 179.260 176.870 0.171 0.000 1.083 312 L CA 1.156 56.099 54.840 0.171 0.000 0.752 312 L CB -1.178 40.981 42.059 0.167 0.000 0.899 312 L HN 0.345 nan 8.230 nan 0.000 0.433 313 W N 0.879 122.199 121.300 0.034 0.000 2.379 313 W HA -0.175 6.296 4.660 3.018 0.000 0.307 313 W C 2.445 178.969 176.519 0.008 0.000 1.200 313 W CA 1.560 58.904 57.345 -0.001 0.000 1.297 313 W CB -0.208 29.227 29.460 -0.041 0.000 1.140 313 W HN 0.125 nan 8.180 nan 0.000 0.507 314 S N 1.475 117.361 115.700 0.310 0.000 2.370 314 S HA -0.237 6.045 4.470 3.019 0.000 0.226 314 S C 1.735 176.400 174.600 0.109 0.000 1.033 314 S CA 1.573 59.932 58.200 0.265 0.000 1.011 314 S CB -0.863 62.525 63.200 0.314 0.000 0.852 314 S HN 0.182 nan 8.310 nan 0.000 0.457 315 L N 1.813 123.083 121.223 0.078 0.000 2.079 315 L HA -0.044 6.107 4.340 3.019 0.000 0.210 315 L C 2.317 179.164 176.870 -0.038 0.000 1.081 315 L CA 1.873 56.741 54.840 0.046 0.000 0.752 315 L CB -1.333 40.767 42.059 0.067 0.000 0.896 315 L HN 0.352 nan 8.230 nan 0.000 0.433 316 G N -1.794 106.916 108.800 -0.149 0.000 2.402 316 G HA2 -0.154 5.617 3.960 3.019 0.000 0.216 316 G HA3 -0.154 5.617 3.960 3.019 0.000 0.216 316 G C 1.564 176.241 174.900 -0.372 0.000 1.162 316 G CA 0.867 45.807 45.100 -0.267 0.000 0.777 316 G HN 0.295 nan 8.290 nan 0.000 0.539 317 V N 0.922 120.526 119.914 -0.517 0.000 2.332 317 V HA -0.133 5.799 4.120 3.019 0.000 0.248 317 V C 2.714 178.586 176.094 -0.370 0.000 1.055 317 V CA 1.351 63.286 62.300 -0.608 0.000 1.038 317 V CB -0.475 30.827 31.823 -0.869 0.000 0.651 317 V HN 0.316 nan 8.190 nan 0.000 0.450 318 L N -0.584 120.546 121.223 -0.156 0.000 2.017 318 L HA -0.246 5.905 4.340 3.019 0.000 0.208 318 L C 2.666 179.393 176.870 -0.238 0.000 1.073 318 L CA 2.322 57.064 54.840 -0.163 0.000 0.745 318 L CB -0.511 41.468 42.059 -0.134 0.000 0.894 318 L HN 0.559 nan 8.230 nan 0.000 0.432 319 C N -0.742 118.533 119.300 -0.041 0.000 2.401 319 C HA -0.285 5.986 4.460 3.019 0.000 0.276 319 C C 2.753 177.809 174.990 0.110 0.000 1.233 319 C CA 1.251 60.346 59.018 0.129 0.000 1.753 319 C CB -0.976 26.812 27.740 0.080 0.000 2.029 319 C HN 0.637 nan 8.230 nan 0.000 0.478 320 Y N 1.364 121.587 120.300 -0.130 0.000 2.114 320 Y HA -0.167 6.195 4.550 3.018 0.000 0.284 320 Y C 2.478 178.335 175.900 -0.072 0.000 1.143 320 Y CA 2.497 60.514 58.100 -0.138 0.000 1.135 320 Y CB -0.707 37.541 38.460 -0.353 0.000 0.980 320 Y HN 0.488 nan 8.280 nan 0.000 0.499 321 E N -0.691 119.569 120.200 0.100 0.000 2.085 321 E HA -0.219 5.943 4.350 3.019 0.000 0.194 321 E C 2.006 178.671 176.600 0.108 0.000 0.994 321 E CA 1.483 57.923 56.400 0.067 0.000 0.801 321 E CB -0.357 29.362 29.700 0.031 0.000 0.743 321 E HN 0.432 nan 8.360 nan 0.000 0.453 322 F N 0.706 120.722 119.950 0.111 0.000 2.126 322 F HA -0.159 6.179 4.527 3.018 0.000 0.299 322 F C 2.150 177.997 175.800 0.078 0.000 1.096 322 F CA 1.005 59.091 58.000 0.144 0.000 1.255 322 F CB -0.614 38.617 39.000 0.385 0.000 0.997 322 F HN 0.101 nan 8.300 nan 0.000 0.479 323 L N -1.516 119.868 121.223 0.269 0.000 2.270 323 L HA -0.078 6.073 4.340 3.019 0.000 0.210 323 L C 1.939 178.908 176.870 0.164 0.000 1.104 323 L CA 0.433 55.393 54.840 0.200 0.000 0.804 323 L CB -0.275 41.863 42.059 0.130 0.000 0.937 323 L HN -0.084 nan 8.230 nan 0.000 0.450 324 V N -1.488 118.423 119.914 -0.004 0.000 3.379 324 V HA 0.309 6.241 4.120 3.019 0.000 0.249 324 V C 1.584 177.714 176.094 0.061 0.000 1.184 324 V CA 0.927 63.238 62.300 0.017 0.000 1.106 324 V CB 0.558 32.121 31.823 -0.433 0.000 0.826 324 V HN 0.547 nan 8.190 nan 0.000 0.465 325 G N 1.533 110.344 108.800 0.018 0.000 2.194 325 G HA2 -0.213 5.559 3.960 3.019 0.000 0.236 325 G HA3 -0.213 5.559 3.960 3.019 0.000 0.236 325 G C 0.273 175.197 174.900 0.039 0.000 0.987 325 G CA 0.502 45.606 45.100 0.007 0.000 0.635 325 G HN 0.916 nan 8.290 nan 0.000 0.520 326 K N -0.354 120.088 120.400 0.070 0.000 2.502 326 K HA 0.835 6.966 4.320 3.019 0.000 0.257 326 K C -3.234 173.448 176.600 0.136 0.000 0.938 326 K CA -1.302 55.038 56.287 0.087 0.000 0.819 326 K CB 2.333 34.878 32.500 0.074 0.000 1.333 326 K HN 0.224 nan 8.250 nan 0.000 0.434 327 P HA 0.227 nan 4.420 nan 0.000 0.270 327 P C -2.051 175.094 177.300 -0.258 0.000 1.223 327 P CA -1.296 61.755 63.100 -0.082 0.000 0.785 327 P CB 0.188 31.824 31.700 -0.108 0.000 0.923 328 P HA -0.004 nan 4.420 nan 0.000 0.221 328 P C 0.613 177.310 177.300 -1.005 0.000 1.150 328 P CA 1.405 63.595 63.100 -1.517 0.000 0.800 328 P CB -0.162 29.969 31.700 -2.615 0.000 0.787 329 F N -1.129 118.627 119.950 -0.324 0.000 2.678 329 F HA 0.238 6.576 4.527 3.018 0.000 0.305 329 F C 1.011 176.758 175.800 -0.088 0.000 1.090 329 F CA -0.721 57.182 58.000 -0.161 0.000 1.272 329 F CB -0.445 38.482 39.000 -0.120 0.000 1.060 329 F HN -0.173 nan 8.300 nan 0.000 0.576 330 E N 1.784 122.000 120.200 0.025 0.000 2.480 330 E HA 0.365 6.526 4.350 3.019 0.000 0.258 330 E C -0.090 176.520 176.600 0.016 0.000 0.984 330 E CA -0.096 56.318 56.400 0.022 0.000 0.930 330 E CB 0.559 30.259 29.700 -0.000 0.000 0.936 330 E HN 0.290 nan 8.360 nan 0.000 0.466 331 A N 3.865 126.692 122.820 0.013 0.000 2.443 331 A HA 0.299 6.431 4.320 3.019 0.000 0.278 331 A C 0.289 177.858 177.584 -0.024 0.000 1.252 331 A CA -0.602 51.440 52.037 0.008 0.000 0.816 331 A CB 0.787 19.807 19.000 0.033 0.000 1.369 331 A HN 0.750 nan 8.150 nan 0.000 0.446 332 N N -0.117 118.574 118.700 -0.015 0.000 2.244 332 N HA -0.003 6.549 4.740 3.019 0.000 0.183 332 N C 0.562 176.041 175.510 -0.052 0.000 1.016 332 N CA 1.656 54.690 53.050 -0.028 0.000 0.866 332 N CB -0.228 38.256 38.487 -0.005 0.000 0.980 332 N HN 0.749 nan 8.380 nan 0.000 0.430 333 T N -3.615 110.921 114.554 -0.029 0.000 2.908 333 T HA 0.327 6.489 4.350 3.019 0.000 0.290 333 T C 0.425 175.126 174.700 0.001 0.000 1.034 333 T CA -0.854 61.243 62.100 -0.004 0.000 1.010 333 T CB 0.950 69.858 68.868 0.066 0.000 1.068 333 T HN 0.018 nan 8.240 nan 0.000 0.481 334 Y N 0.875 121.202 120.300 0.044 0.000 2.151 334 Y HA -0.196 6.165 4.550 3.019 0.000 0.284 334 Y C 2.910 178.857 175.900 0.079 0.000 1.166 334 Y CA 1.684 59.822 58.100 0.062 0.000 1.163 334 Y CB -0.677 37.807 38.460 0.041 0.000 0.974 334 Y HN 0.632 nan 8.280 nan 0.000 0.511 335 Q N -0.118 119.807 119.800 0.209 0.000 2.061 335 Q HA -0.188 5.963 4.340 3.019 0.000 0.204 335 Q C 2.221 178.307 176.000 0.143 0.000 0.984 335 Q CA 1.684 57.557 55.803 0.116 0.000 0.846 335 Q CB -0.217 28.555 28.738 0.056 0.000 0.902 335 Q HN 0.328 nan 8.270 nan 0.000 0.421 336 E N -0.333 119.935 120.200 0.112 0.000 2.106 336 E HA -0.113 6.048 4.350 3.019 0.000 0.192 336 E C 2.032 178.703 176.600 0.119 0.000 0.984 336 E CA 1.315 57.775 56.400 0.099 0.000 0.806 336 E CB -0.087 29.652 29.700 0.065 0.000 0.750 336 E HN 0.372 nan 8.360 nan 0.000 0.458 337 T N 0.471 115.098 114.554 0.120 0.000 2.708 337 T HA -0.190 5.971 4.350 3.019 0.000 0.266 337 T C 1.718 176.493 174.700 0.124 0.000 1.037 337 T CA 1.416 63.588 62.100 0.120 0.000 1.146 337 T CB -0.552 68.373 68.868 0.095 0.000 0.865 337 T HN 0.280 nan 8.240 nan 0.000 0.435 338 Y N 1.936 122.256 120.300 0.035 0.000 2.128 338 Y HA -0.228 6.134 4.550 3.019 0.000 0.284 338 Y C 2.560 178.447 175.900 -0.021 0.000 1.154 338 Y CA 1.998 60.099 58.100 0.002 0.000 1.149 338 Y CB -0.127 38.348 38.460 0.025 0.000 0.976 338 Y HN 0.061 nan 8.280 nan 0.000 0.505 339 K N -0.015 120.533 120.400 0.246 0.000 2.026 339 K HA -0.236 5.896 4.320 3.019 0.000 0.208 339 K C 2.272 178.902 176.600 0.050 0.000 1.048 339 K CA 1.817 58.193 56.287 0.149 0.000 0.929 339 K CB -0.204 32.376 32.500 0.133 0.000 0.713 339 K HN 0.182 nan 8.250 nan 0.000 0.439 340 R N 0.370 120.910 120.500 0.066 0.000 2.096 340 R HA -0.022 6.129 4.340 3.019 0.000 0.235 340 R C 2.244 178.520 176.300 -0.040 0.000 1.127 340 R CA 1.727 57.888 56.100 0.100 0.000 0.968 340 R CB -0.250 30.175 30.300 0.210 0.000 0.861 340 R HN 0.284 nan 8.270 nan 0.000 0.440 341 I N -0.585 119.817 120.570 -0.279 0.000 2.179 341 I HA -0.291 5.691 4.170 3.019 0.000 0.242 341 I C 2.399 178.260 176.117 -0.426 0.000 1.088 341 I CA 1.319 62.208 61.300 -0.685 0.000 1.357 341 I CB -0.403 37.239 38.000 -0.596 0.000 1.051 341 I HN 0.202 nan 8.210 nan 0.000 0.409 342 S N 0.740 116.259 115.700 -0.302 0.000 2.399 342 S HA -0.124 6.157 4.470 3.019 0.000 0.231 342 S C 1.995 176.603 174.600 0.012 0.000 1.022 342 S CA 1.284 59.377 58.200 -0.179 0.000 0.983 342 S CB -0.148 62.958 63.200 -0.157 0.000 0.803 342 S HN 0.362 nan 8.310 nan 0.000 0.480 343 R N 0.136 120.641 120.500 0.007 0.000 2.334 343 R HA 0.233 6.384 4.340 3.019 0.000 0.216 343 R C 0.296 176.672 176.300 0.128 0.000 0.905 343 R CA 0.404 56.535 56.100 0.052 0.000 1.064 343 R CB 0.277 30.599 30.300 0.038 0.000 1.046 343 R HN 0.262 nan 8.270 nan 0.000 0.508 344 V N 2.446 122.457 119.914 0.163 0.000 5.479 344 V HA -0.283 5.649 4.120 3.019 0.000 0.289 344 V C -0.187 176.184 176.094 0.461 0.000 0.595 344 V CA 1.722 64.248 62.300 0.376 0.000 0.649 344 V CB -2.236 29.843 31.823 0.427 0.000 0.390 344 V HN 0.543 nan 8.190 nan 0.000 0.974 345 E N 1.459 121.906 120.200 0.411 0.000 2.113 345 E HA 0.740 6.901 4.350 3.019 0.000 0.273 345 E C -0.483 176.282 176.600 0.275 0.000 0.924 345 E CA -0.849 55.686 56.400 0.226 0.000 0.764 345 E CB 1.527 31.282 29.700 0.092 0.000 1.104 345 E HN 0.714 nan 8.360 nan 0.000 0.406 346 F N -0.367 119.495 119.950 -0.147 0.000 2.686 346 F HA 0.716 7.055 4.527 3.021 0.000 0.311 346 F C -1.264 174.305 175.800 -0.386 0.000 1.128 346 F CA -0.888 56.877 58.000 -0.393 0.000 0.946 346 F CB 1.420 39.882 39.000 -0.897 0.000 1.336 346 F HN 0.370 nan 8.300 nan 0.000 0.457 347 T N -1.067 113.294 114.554 -0.322 0.000 2.893 347 T HA 0.690 6.852 4.350 3.019 0.000 0.291 347 T C -1.159 173.450 174.700 -0.151 0.000 1.028 347 T CA -0.602 61.298 62.100 -0.333 0.000 0.995 347 T CB 1.469 70.248 68.868 -0.148 0.000 1.051 347 T HN 0.541 nan 8.240 nan 0.000 0.470 348 F N 2.262 122.217 119.950 0.009 0.000 2.410 348 F HA 0.462 6.800 4.527 3.018 0.000 0.348 348 F C -1.752 173.953 175.800 -0.157 0.000 1.106 348 F CA -1.977 56.020 58.000 -0.004 0.000 1.163 348 F CB 0.705 39.666 39.000 -0.065 0.000 1.129 348 F HN 0.398 nan 8.300 nan 0.000 0.516 349 P HA 0.032 nan 4.420 nan 0.000 0.270 349 P C 0.049 177.144 177.300 -0.343 0.000 1.223 349 P CA -0.098 62.808 63.100 -0.322 0.000 0.785 349 P CB 0.711 31.964 31.700 -0.745 0.000 0.923 350 D N 0.112 120.404 120.400 -0.181 0.000 2.218 350 D HA -0.119 6.332 4.640 3.019 0.000 0.204 350 D C 1.427 177.687 176.300 -0.068 0.000 0.976 350 D CA 1.196 55.149 54.000 -0.078 0.000 0.853 350 D CB -0.485 40.323 40.800 0.013 0.000 0.939 350 D HN 0.526 nan 8.370 nan 0.000 0.481 351 F N -0.454 119.496 119.950 -0.000 0.000 2.748 351 F HA 0.146 6.484 4.527 3.019 0.000 0.299 351 F C 0.560 176.346 175.800 -0.024 0.000 1.154 351 F CA -0.300 57.695 58.000 -0.009 0.000 1.446 351 F CB -0.482 38.516 39.000 -0.004 0.000 1.112 351 F HN -0.353 nan 8.300 nan 0.000 0.584 352 V N 3.048 122.767 119.914 -0.324 0.000 2.470 352 V HA 0.111 6.043 4.120 3.019 0.000 0.276 352 V C 0.947 176.925 176.094 -0.193 0.000 1.040 352 V CA -0.267 61.893 62.300 -0.232 0.000 1.008 352 V CB 0.323 31.919 31.823 -0.378 0.000 0.990 352 V HN 0.498 nan 8.190 nan 0.000 0.477 353 T N 1.889 116.383 114.554 -0.101 0.000 2.766 353 T HA 0.170 6.331 4.350 3.019 0.000 0.295 353 T C 1.056 175.638 174.700 -0.197 0.000 1.024 353 T CA -0.471 61.586 62.100 -0.072 0.000 1.018 353 T CB 0.954 69.871 68.868 0.081 0.000 1.002 353 T HN 0.631 nan 8.240 nan 0.000 0.532 354 E N 1.451 121.580 120.200 -0.118 0.000 2.110 354 E HA -0.069 6.092 4.350 3.019 0.000 0.193 354 E C 2.343 178.853 176.600 -0.151 0.000 0.988 354 E CA 1.549 57.864 56.400 -0.141 0.000 0.804 354 E CB -1.007 28.659 29.700 -0.057 0.000 0.745 354 E HN 0.932 nan 8.360 nan 0.000 0.458 355 G N 1.155 109.922 108.800 -0.055 0.000 2.422 355 G HA2 -0.184 5.587 3.960 3.019 0.000 0.218 355 G HA3 -0.184 5.587 3.960 3.019 0.000 0.218 355 G C 1.730 176.328 174.900 -0.504 0.000 1.146 355 G CA 1.112 46.222 45.100 0.016 0.000 0.769 355 G HN 0.380 nan 8.290 nan 0.000 0.547 356 A N 0.743 122.951 122.820 -1.021 0.000 1.897 356 A HA 0.090 6.221 4.320 3.019 0.000 0.215 356 A C 2.419 179.536 177.584 -0.779 0.000 1.181 356 A CA 1.377 52.581 52.037 -1.389 0.000 0.620 356 A CB -0.329 17.975 19.000 -1.159 0.000 0.821 356 A HN 0.329 nan 8.150 nan 0.000 0.443 357 R N -0.501 119.563 120.500 -0.728 0.000 2.096 357 R HA -0.168 5.984 4.340 3.019 0.000 0.235 357 R C 1.951 178.054 176.300 -0.328 0.000 1.127 357 R CA 1.657 57.233 56.100 -0.874 0.000 0.968 357 R CB -0.392 29.318 30.300 -0.983 0.000 0.861 357 R HN 0.692 nan 8.270 nan 0.000 0.440 358 D N 0.496 120.761 120.400 -0.225 0.000 2.097 358 D HA -0.147 6.304 4.640 3.019 0.000 0.197 358 D C 1.828 178.113 176.300 -0.024 0.000 0.984 358 D CA 0.750 54.735 54.000 -0.026 0.000 0.826 358 D CB 0.040 40.904 40.800 0.107 0.000 0.973 358 D HN 0.036 nan 8.370 nan 0.000 0.460 359 L N 0.506 121.584 121.223 -0.242 0.000 2.017 359 L HA -0.120 6.032 4.340 3.019 0.000 0.208 359 L C 2.267 179.023 176.870 -0.190 0.000 1.073 359 L CA 1.382 55.972 54.840 -0.417 0.000 0.745 359 L CB -0.576 41.033 42.059 -0.750 0.000 0.894 359 L HN 0.242 nan 8.230 nan 0.000 0.432 360 I N -0.414 120.059 120.570 -0.161 0.000 2.226 360 I HA -0.298 5.684 4.170 3.019 0.000 0.245 360 I C 2.577 178.731 176.117 0.061 0.000 1.100 360 I CA 1.305 62.585 61.300 -0.033 0.000 1.374 360 I CB -0.265 37.812 38.000 0.128 0.000 1.057 360 I HN 0.227 nan 8.210 nan 0.000 0.413 361 S N 0.365 116.187 115.700 0.203 0.000 2.382 361 S HA -0.153 6.128 4.470 3.019 0.000 0.228 361 S C 2.014 176.695 174.600 0.135 0.000 1.027 361 S CA 1.210 59.555 58.200 0.242 0.000 0.991 361 S CB -0.252 63.100 63.200 0.252 0.000 0.823 361 S HN 0.382 nan 8.310 nan 0.000 0.469 362 R N 0.099 120.652 120.500 0.088 0.000 2.148 362 R HA 0.064 6.215 4.340 3.019 0.000 0.227 362 R C 1.612 177.954 176.300 0.071 0.000 1.103 362 R CA 0.654 56.807 56.100 0.088 0.000 0.983 362 R CB -0.199 30.160 30.300 0.099 0.000 0.874 362 R HN 0.252 nan 8.270 nan 0.000 0.451 363 L N 0.147 121.379 121.223 0.015 0.000 2.162 363 L HA 0.021 6.173 4.340 3.019 0.000 0.205 363 L C 1.311 178.146 176.870 -0.058 0.000 1.086 363 L CA 1.419 56.248 54.840 -0.019 0.000 0.778 363 L CB -0.244 41.761 42.059 -0.091 0.000 0.928 363 L HN 0.119 nan 8.230 nan 0.000 0.446 364 L N 0.548 121.684 121.223 -0.145 0.000 2.998 364 L HA 0.109 6.261 4.340 3.019 0.000 0.234 364 L C 0.189 177.172 176.870 0.188 0.000 1.350 364 L CA -0.294 54.369 54.840 -0.294 0.000 1.202 364 L CB -0.409 41.325 42.059 -0.542 0.000 1.583 364 L HN -0.030 nan 8.230 nan 0.000 0.456 365 K N -0.035 120.529 120.400 0.274 0.000 2.298 365 K HA 0.040 6.172 4.320 3.019 0.000 0.280 365 K C 1.084 177.914 176.600 0.382 0.000 1.032 365 K CA -0.166 56.300 56.287 0.300 0.000 0.958 365 K CB 1.101 33.724 32.500 0.205 0.000 0.978 365 K HN 0.153 nan 8.250 nan 0.000 0.472 366 H N 1.988 121.190 119.070 0.220 0.000 2.321 366 H HA -0.129 6.239 4.556 3.020 0.000 0.300 366 H C 0.037 175.376 175.328 0.018 0.000 1.087 366 H CA 1.262 57.364 56.048 0.091 0.000 1.319 366 H CB 0.433 30.219 29.762 0.040 0.000 1.379 366 H HN 0.471 nan 8.280 nan 0.000 0.501 367 N N 1.565 120.396 118.700 0.218 0.000 2.405 367 N HA 0.001 6.553 4.740 3.019 0.000 0.260 367 N C -1.921 173.633 175.510 0.075 0.000 1.152 367 N CA -1.605 51.520 53.050 0.126 0.000 0.948 367 N CB 1.221 39.780 38.487 0.120 0.000 1.111 367 N HN 0.087 nan 8.380 nan 0.000 0.485 368 P HA -0.101 nan 4.420 nan 0.000 0.218 368 P C 1.182 178.516 177.300 0.057 0.000 1.148 368 P CA 0.939 64.057 63.100 0.030 0.000 0.822 368 P CB 0.309 31.999 31.700 -0.016 0.000 0.784 369 S N -0.855 114.874 115.700 0.048 0.000 2.402 369 S HA -0.162 6.120 4.470 3.019 0.000 0.229 369 S C 1.674 176.312 174.600 0.064 0.000 1.021 369 S CA 1.103 59.332 58.200 0.049 0.000 0.974 369 S CB -0.651 62.572 63.200 0.038 0.000 0.800 369 S HN 0.287 nan 8.310 nan 0.000 0.484 370 Q N 0.142 119.988 119.800 0.078 0.000 2.444 370 Q HA 0.142 6.293 4.340 3.019 0.000 0.206 370 Q C 0.280 176.339 176.000 0.099 0.000 0.948 370 Q CA 0.156 56.010 55.803 0.085 0.000 0.946 370 Q CB 0.244 29.037 28.738 0.092 0.000 1.027 370 Q HN 0.357 nan 8.270 nan 0.000 0.513 371 R N 1.552 122.116 120.500 0.107 0.000 2.539 371 R HA 0.170 6.322 4.340 3.019 0.000 0.275 371 R C -2.323 174.041 176.300 0.106 0.000 1.077 371 R CA -1.708 54.463 56.100 0.118 0.000 1.097 371 R CB -0.001 30.383 30.300 0.139 0.000 1.018 371 R HN -0.059 nan 8.270 nan 0.000 0.483 372 P HA -0.025 nan 4.420 nan 0.000 0.270 372 P C -0.308 177.058 177.300 0.110 0.000 1.223 372 P CA 0.270 63.435 63.100 0.108 0.000 0.785 372 P CB 0.571 32.340 31.700 0.115 0.000 0.923 373 M N 1.430 121.094 119.600 0.105 0.000 2.228 373 M HA 0.127 6.418 4.480 3.019 0.000 0.326 373 M C 1.647 178.015 176.300 0.113 0.000 1.122 373 M CA -0.237 55.129 55.300 0.111 0.000 1.161 373 M CB 0.236 32.895 32.600 0.098 0.000 1.437 373 M HN 0.294 nan 8.290 nan 0.000 0.465 374 L N 1.436 122.729 121.223 0.116 0.000 2.042 374 L HA -0.281 5.871 4.340 3.019 0.000 0.210 374 L C 3.211 180.138 176.870 0.095 0.000 1.076 374 L CA 1.947 56.845 54.840 0.096 0.000 0.749 374 L CB -0.955 41.143 42.059 0.065 0.000 0.893 374 L HN 0.947 nan 8.230 nan 0.000 0.432 375 R N 0.480 121.036 120.500 0.093 0.000 2.127 375 R HA -0.205 5.947 4.340 3.019 0.000 0.238 375 R C 1.900 178.258 176.300 0.098 0.000 1.134 375 R CA 1.952 58.105 56.100 0.089 0.000 0.975 375 R CB -1.346 29.002 30.300 0.080 0.000 0.865 375 R HN 0.541 nan 8.270 nan 0.000 0.447 376 E N -0.000 120.263 120.200 0.105 0.000 2.152 376 E HA -0.054 6.108 4.350 3.019 0.000 0.192 376 E C 2.084 178.782 176.600 0.164 0.000 0.983 376 E CA 1.018 57.491 56.400 0.122 0.000 0.818 376 E CB 0.031 29.802 29.700 0.118 0.000 0.758 376 E HN 0.370 nan 8.360 nan 0.000 0.467 377 V N 1.291 121.294 119.914 0.149 0.000 2.358 377 V HA -0.231 5.701 4.120 3.019 0.000 0.246 377 V C 2.217 178.416 176.094 0.175 0.000 1.047 377 V CA 1.365 63.761 62.300 0.160 0.000 1.035 377 V CB -0.326 31.569 31.823 0.120 0.000 0.658 377 V HN 0.274 nan 8.190 nan 0.000 0.452 378 L N -0.342 120.963 121.223 0.136 0.000 2.191 378 L HA -0.162 5.989 4.340 3.019 0.000 0.212 378 L C 2.168 179.109 176.870 0.118 0.000 1.103 378 L CA 1.524 56.434 54.840 0.118 0.000 0.769 378 L CB -0.369 41.747 42.059 0.094 0.000 0.908 378 L HN 0.407 nan 8.230 nan 0.000 0.438 379 E N -2.242 118.035 120.200 0.127 0.000 2.481 379 E HA 0.004 6.166 4.350 3.019 0.000 0.198 379 E C 0.370 177.048 176.600 0.128 0.000 1.027 379 E CA -0.247 56.215 56.400 0.104 0.000 0.900 379 E CB 0.243 29.989 29.700 0.076 0.000 0.993 379 E HN 0.300 nan 8.360 nan 0.000 0.482 380 H N 1.651 120.779 119.070 0.096 0.000 2.928 380 H HA -0.002 6.366 4.556 3.019 0.000 0.338 380 H C -1.799 173.606 175.328 0.128 0.000 1.047 380 H CA -1.282 54.837 56.048 0.119 0.000 1.435 380 H CB 1.252 31.108 29.762 0.156 0.000 1.428 380 H HN -0.115 nan 8.280 nan 0.000 0.590 381 P HA -0.174 nan 4.420 nan 0.000 0.216 381 P C 1.394 178.830 177.300 0.225 0.000 1.150 381 P CA 1.430 64.534 63.100 0.007 0.000 0.843 381 P CB -0.187 31.444 31.700 -0.115 0.000 0.787 382 W N -0.225 121.271 121.300 0.327 0.000 2.436 382 W HA -0.091 6.380 4.660 3.019 0.000 0.284 382 W C 1.755 178.366 176.519 0.153 0.000 1.225 382 W CA 0.967 58.450 57.345 0.229 0.000 1.271 382 W CB -0.399 29.197 29.460 0.227 0.000 1.114 382 W HN -0.232 nan 8.180 nan 0.000 0.559 383 I N 0.063 120.813 120.570 0.299 0.000 2.193 383 I HA -0.244 5.738 4.170 3.019 0.000 0.240 383 I C 2.270 178.354 176.117 -0.055 0.000 1.084 383 I CA 1.774 63.099 61.300 0.042 0.000 1.365 383 I CB -1.669 36.443 38.000 0.187 0.000 1.064 383 I HN -0.101 nan 8.210 nan 0.000 0.410 384 T N 1.432 116.002 114.554 0.027 0.000 2.699 384 T HA -0.188 5.973 4.350 3.019 0.000 0.268 384 T C 1.893 176.554 174.700 -0.064 0.000 1.036 384 T CA 1.849 63.943 62.100 -0.010 0.000 1.147 384 T CB -0.216 68.662 68.868 0.017 0.000 0.862 384 T HN 0.474 nan 8.240 nan 0.000 0.446 385 A N 1.251 124.018 122.820 -0.087 0.000 1.970 385 A HA 0.024 6.155 4.320 3.019 0.000 0.216 385 A C 2.179 179.646 177.584 -0.194 0.000 1.170 385 A CA 0.945 52.914 52.037 -0.113 0.000 0.645 385 A CB -0.142 18.812 19.000 -0.076 0.000 0.816 385 A HN 0.403 nan 8.150 nan 0.000 0.447 386 N N -0.614 117.887 118.700 -0.332 0.000 2.322 386 N HA 0.040 6.591 4.740 3.019 0.000 0.181 386 N C 0.462 175.784 175.510 -0.314 0.000 1.088 386 N CA 0.339 53.148 53.050 -0.401 0.000 0.885 386 N CB 0.295 38.335 38.487 -0.745 0.000 1.013 386 N HN 0.326 nan 8.380 nan 0.000 0.472 387 S N -0.011 115.536 115.700 -0.254 0.000 2.565 387 S HA 0.195 6.477 4.470 3.019 0.000 0.276 387 S C 1.185 175.705 174.600 -0.134 0.000 1.326 387 S CA -0.394 57.697 58.200 -0.183 0.000 1.045 387 S CB 0.988 64.116 63.200 -0.120 0.000 0.918 387 S HN 0.074 nan 8.310 nan 0.000 0.505 388 S N 3.428 119.052 115.700 -0.126 0.000 2.489 388 S HA 0.061 6.342 4.470 3.019 0.000 0.228 388 S C 0.551 175.110 174.600 -0.068 0.000 0.995 388 S CA 0.579 58.719 58.200 -0.100 0.000 0.934 388 S CB -0.168 62.967 63.200 -0.109 0.000 0.771 388 S HN 0.810 nan 8.310 nan 0.000 0.522 389 K N 0.000 120.367 120.400 -0.055 0.000 2.780 389 K HA 0.000 6.132 4.320 3.019 0.000 0.191 389 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 389 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543