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 1mlj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTFL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 V N 2.658 122.571 119.914 -0.001 0.000 2.483 1 V HA 0.513 4.633 4.120 -0.000 0.000 0.297 1 V C -0.679 175.405 176.094 -0.017 0.000 1.027 1 V CA -0.584 61.727 62.300 0.019 0.000 0.855 1 V CB 1.947 33.784 31.823 0.024 0.000 0.995 1 V HN 0.700 nan 8.190 nan 0.000 0.424 2 L N 4.107 125.304 121.223 -0.043 0.000 2.418 2 L HA 0.491 4.830 4.340 -0.000 0.000 0.265 2 L C 1.000 177.817 176.870 -0.090 0.000 1.143 2 L CA 0.790 55.489 54.840 -0.236 0.000 0.809 2 L CB 1.660 43.229 42.059 -0.816 0.000 1.124 2 L HN 0.884 nan 8.230 nan 0.000 0.456 3 S N 0.565 116.203 115.700 -0.103 0.000 2.634 3 S HA 0.160 4.630 4.470 -0.000 0.000 0.261 3 S C 0.938 175.590 174.600 0.085 0.000 1.271 3 S CA -0.181 58.024 58.200 0.008 0.000 0.985 3 S CB 0.767 63.959 63.200 -0.015 0.000 0.968 3 S HN 0.618 nan 8.310 nan 0.000 0.568 4 E N 0.982 121.268 120.200 0.144 0.000 2.106 4 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 4 E C 2.022 178.706 176.600 0.139 0.000 0.984 4 E CA 1.752 58.276 56.400 0.207 0.000 0.806 4 E CB -1.197 28.585 29.700 0.136 0.000 0.750 4 E HN 0.820 nan 8.360 nan 0.000 0.458 5 G N 0.333 109.167 108.800 0.057 0.000 2.422 5 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 5 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 5 G C 1.449 176.347 174.900 -0.004 0.000 1.146 5 G CA 0.879 45.994 45.100 0.025 0.000 0.769 5 G HN 0.368 nan 8.290 nan 0.000 0.547 6 E N -0.477 119.681 120.200 -0.070 0.000 2.072 6 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 6 E C 2.210 178.705 176.600 -0.174 0.000 0.985 6 E CA 0.718 57.018 56.400 -0.167 0.000 0.801 6 E CB -0.204 29.321 29.700 -0.292 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.452 7 W N 1.683 122.992 121.300 0.015 0.000 2.363 7 W HA -0.178 4.482 4.660 -0.000 0.000 0.296 7 W C 2.452 178.992 176.519 0.036 0.000 1.212 7 W CA 0.782 58.138 57.345 0.019 0.000 1.260 7 W CB 0.011 29.480 29.460 0.014 0.000 1.131 7 W HN 0.117 nan 8.180 nan 0.000 0.530 8 Q N 0.144 120.082 119.800 0.231 0.000 2.084 8 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 8 Q C 2.154 178.252 176.000 0.163 0.000 0.978 8 Q CA 1.465 57.373 55.803 0.175 0.000 0.844 8 Q CB -0.723 28.080 28.738 0.107 0.000 0.898 8 Q HN 0.412 nan 8.270 nan 0.000 0.426 9 L N 0.026 121.313 121.223 0.107 0.000 2.131 9 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 9 L C 2.329 179.309 176.870 0.184 0.000 1.092 9 L CA 0.645 55.553 54.840 0.114 0.000 0.759 9 L CB -0.383 41.697 42.059 0.035 0.000 0.903 9 L HN 0.082 nan 8.230 nan 0.000 0.435 10 V N -0.045 119.967 119.914 0.164 0.000 2.323 10 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 10 V C 2.205 178.455 176.094 0.260 0.000 1.041 10 V CA 1.464 63.886 62.300 0.203 0.000 1.025 10 V CB -0.257 31.662 31.823 0.160 0.000 0.656 10 V HN 0.350 nan 8.190 nan 0.000 0.451 11 L N -0.629 120.752 121.223 0.264 0.000 2.478 11 L HA -0.078 4.262 4.340 -0.000 0.000 0.223 11 L C 2.389 179.397 176.870 0.231 0.000 1.140 11 L CA 0.969 55.957 54.840 0.246 0.000 0.842 11 L CB -0.618 41.560 42.059 0.198 0.000 0.953 11 L HN 0.464 nan 8.230 nan 0.000 0.452 12 H N -0.497 118.653 119.070 0.132 0.000 2.343 12 H HA -0.106 4.450 4.556 -0.001 0.000 0.303 12 H C 2.105 177.467 175.328 0.058 0.000 1.068 12 H CA 1.647 57.746 56.048 0.084 0.000 1.359 12 H CB 0.078 29.884 29.762 0.073 0.000 1.402 12 H HN 0.005 nan 8.280 nan 0.000 0.515 13 V N 0.474 120.444 119.914 0.092 0.000 2.626 13 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 13 V C 1.999 177.987 176.094 -0.177 0.000 1.067 13 V CA 1.555 63.811 62.300 -0.075 0.000 1.081 13 V CB -0.587 31.320 31.823 0.141 0.000 0.686 13 V HN 0.682 nan 8.190 nan 0.000 0.468 14 W N 0.246 121.442 121.300 -0.173 0.000 2.425 14 W HA -0.127 4.533 4.660 -0.000 0.000 0.277 14 W C 2.193 178.567 176.519 -0.241 0.000 1.231 14 W CA 1.210 58.432 57.345 -0.205 0.000 1.248 14 W CB -0.112 29.285 29.460 -0.105 0.000 1.117 14 W HN 0.421 nan 8.180 nan 0.000 0.568 15 A N 0.350 123.083 122.820 -0.146 0.000 2.121 15 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 15 A C 1.912 179.316 177.584 -0.300 0.000 1.154 15 A CA 1.148 53.071 52.037 -0.190 0.000 0.679 15 A CB -0.333 18.587 19.000 -0.133 0.000 0.795 15 A HN 0.040 nan 8.150 nan 0.000 0.458 16 K N -0.501 119.644 120.400 -0.426 0.000 2.128 16 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 16 K C 1.911 178.197 176.600 -0.523 0.000 1.050 16 K CA 1.022 57.049 56.287 -0.433 0.000 0.966 16 K CB -1.087 31.077 32.500 -0.561 0.000 0.759 16 K HN 0.280 nan 8.250 nan 0.000 0.454 17 V N 2.483 121.876 119.914 -0.868 0.000 2.392 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 17 V C 1.830 177.378 176.094 -0.911 0.000 1.059 17 V CA 1.780 63.320 62.300 -1.267 0.000 1.051 17 V CB -0.525 30.299 31.823 -1.665 0.000 0.658 17 V HN 0.392 nan 8.190 nan 0.000 0.455 18 E N 0.018 119.789 120.200 -0.716 0.000 2.515 18 E HA -0.035 4.314 4.350 -0.000 0.000 0.201 18 E C 2.037 178.496 176.600 -0.235 0.000 1.071 18 E CA 0.706 56.855 56.400 -0.420 0.000 0.880 18 E CB -0.170 29.347 29.700 -0.304 0.000 0.828 18 E HN 0.636 nan 8.360 nan 0.000 0.540 19 A N 1.287 123.984 122.820 -0.204 0.000 2.167 19 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 19 A C 0.973 178.531 177.584 -0.043 0.000 1.151 19 A CA 0.721 52.702 52.037 -0.094 0.000 0.735 19 A CB 0.363 19.330 19.000 -0.054 0.000 0.802 19 A HN 0.065 nan 8.150 nan 0.000 0.467 20 D N -1.090 119.297 120.400 -0.023 0.000 2.846 20 D HA 0.274 4.914 4.640 -0.000 0.000 0.279 20 D C 0.726 177.076 176.300 0.082 0.000 1.222 20 D CA -0.225 53.808 54.000 0.055 0.000 0.769 20 D CB 0.195 41.060 40.800 0.108 0.000 1.299 20 D HN -0.124 nan 8.370 nan 0.000 0.537 21 V N 1.275 121.169 119.914 -0.033 0.000 2.287 21 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 21 V C 2.567 178.664 176.094 0.005 0.000 1.053 21 V CA 2.391 64.653 62.300 -0.063 0.000 1.027 21 V CB -0.615 31.157 31.823 -0.085 0.000 0.646 21 V HN 0.550 nan 8.190 nan 0.000 0.447 22 A N 0.252 123.077 122.820 0.008 0.000 1.902 22 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 22 A C 2.430 180.020 177.584 0.011 0.000 1.181 22 A CA 1.987 54.031 52.037 0.012 0.000 0.623 22 A CB -1.295 17.707 19.000 0.003 0.000 0.818 22 A HN 0.537 nan 8.150 nan 0.000 0.443 23 G N -1.005 107.795 108.800 -0.000 0.000 2.459 23 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.217 23 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.217 23 G C 1.393 176.242 174.900 -0.085 0.000 1.183 23 G CA 1.436 46.500 45.100 -0.061 0.000 0.776 23 G HN 0.691 nan 8.290 nan 0.000 0.552 24 H N 0.183 119.211 119.070 -0.070 0.000 2.326 24 H HA 0.051 4.606 4.556 -0.001 0.000 0.301 24 H C 2.852 178.175 175.328 -0.009 0.000 1.081 24 H CA 1.328 57.337 56.048 -0.064 0.000 1.334 24 H CB -0.523 29.158 29.762 -0.135 0.000 1.385 24 H HN 0.356 nan 8.280 nan 0.000 0.504 25 G N 0.173 109.053 108.800 0.134 0.000 2.491 25 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.218 25 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.218 25 G C 1.603 176.563 174.900 0.100 0.000 1.180 25 G CA 1.101 46.311 45.100 0.182 0.000 0.774 25 G HN 0.426 nan 8.290 nan 0.000 0.562 26 Q N -0.209 119.602 119.800 0.017 0.000 2.061 26 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 26 Q C 2.219 178.173 176.000 -0.076 0.000 0.984 26 Q CA 1.860 57.632 55.803 -0.052 0.000 0.846 26 Q CB -0.149 28.556 28.738 -0.054 0.000 0.902 26 Q HN 0.377 nan 8.270 nan 0.000 0.421 27 D N 0.003 120.368 120.400 -0.058 0.000 2.123 27 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 27 D C 1.761 178.032 176.300 -0.048 0.000 0.992 27 D CA 1.089 55.051 54.000 -0.064 0.000 0.833 27 D CB -0.105 40.644 40.800 -0.085 0.000 0.954 27 D HN 0.339 nan 8.370 nan 0.000 0.455 28 I N 0.050 120.619 120.570 -0.003 0.000 2.286 28 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 28 I C 2.329 178.328 176.117 -0.196 0.000 1.104 28 I CA 0.571 61.873 61.300 0.003 0.000 1.397 28 I CB -0.038 38.074 38.000 0.186 0.000 1.072 28 I HN -0.012 nan 8.210 nan 0.000 0.417 29 L N 0.249 121.281 121.223 -0.319 0.000 2.056 29 L HA -0.195 4.144 4.340 -0.000 0.000 0.207 29 L C 2.521 178.850 176.870 -0.901 0.000 1.078 29 L CA 1.404 55.796 54.840 -0.747 0.000 0.749 29 L CB -0.377 41.276 42.059 -0.677 0.000 0.901 29 L HN 0.218 nan 8.230 nan 0.000 0.433 30 I N -0.414 119.903 120.570 -0.421 0.000 2.163 30 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 30 I C 2.796 178.797 176.117 -0.192 0.000 1.085 30 I CA 1.026 62.200 61.300 -0.211 0.000 1.347 30 I CB -0.294 37.646 38.000 -0.101 0.000 1.044 30 I HN 0.238 nan 8.210 nan 0.000 0.408 31 R N 1.388 121.777 120.500 -0.185 0.000 2.103 31 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 31 R C 2.104 178.308 176.300 -0.159 0.000 1.142 31 R CA 1.805 57.810 56.100 -0.159 0.000 0.960 31 R CB -0.973 29.263 30.300 -0.107 0.000 0.858 31 R HN 0.320 nan 8.270 nan 0.000 0.439 32 L N -0.424 120.669 121.223 -0.218 0.000 1.994 32 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 32 L C 1.898 178.772 176.870 0.008 0.000 1.071 32 L CA 1.800 56.567 54.840 -0.122 0.000 0.745 32 L CB -0.756 41.135 42.059 -0.280 0.000 0.892 32 L HN 0.127 nan 8.230 nan 0.000 0.431 33 F N 0.436 120.341 119.950 -0.076 0.000 2.134 33 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 33 F C 2.400 178.136 175.800 -0.107 0.000 1.097 33 F CA 1.251 59.198 58.000 -0.088 0.000 1.264 33 F CB -1.222 37.705 39.000 -0.122 0.000 1.001 33 F HN 0.132 nan 8.300 nan 0.000 0.479 34 K N -0.026 120.411 120.400 0.063 0.000 1.985 34 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 34 K C 2.309 178.832 176.600 -0.128 0.000 1.047 34 K CA 1.733 57.997 56.287 -0.040 0.000 0.932 34 K CB -0.615 31.836 32.500 -0.081 0.000 0.716 34 K HN 0.062 nan 8.250 nan 0.000 0.439 35 S N 0.091 115.664 115.700 -0.210 0.000 2.359 35 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 35 S C 0.528 174.698 174.600 -0.717 0.000 1.035 35 S CA 1.036 58.962 58.200 -0.456 0.000 1.018 35 S CB -0.178 62.728 63.200 -0.491 0.000 0.876 35 S HN 0.323 nan 8.310 nan 0.000 0.448 36 H N -0.426 118.521 119.070 -0.205 0.000 2.791 36 H HA 0.257 4.813 4.556 -0.001 0.000 0.272 36 H C -2.400 172.875 175.328 -0.089 0.000 1.188 36 H CA -1.759 54.134 56.048 -0.258 0.000 1.436 36 H CB 1.239 30.674 29.762 -0.545 0.000 1.467 36 H HN 0.163 nan 8.280 nan 0.000 0.500 37 P HA -0.138 nan 4.420 nan 0.000 0.223 37 P C 1.713 179.035 177.300 0.037 0.000 1.151 37 P CA 0.823 63.938 63.100 0.024 0.000 0.787 37 P CB 0.454 32.145 31.700 -0.015 0.000 0.788 38 E N 0.094 120.330 120.200 0.060 0.000 2.204 38 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 38 E C 1.373 178.021 176.600 0.079 0.000 0.989 38 E CA 1.975 58.432 56.400 0.095 0.000 0.824 38 E CB -1.619 28.184 29.700 0.171 0.000 0.756 38 E HN 0.286 nan 8.360 nan 0.000 0.477 39 T N 0.114 114.666 114.554 -0.003 0.000 2.833 39 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 39 T C 1.981 176.840 174.700 0.266 0.000 1.054 39 T CA 1.059 63.157 62.100 -0.004 0.000 1.135 39 T CB -0.436 68.448 68.868 0.026 0.000 0.869 39 T HN 0.129 nan 8.240 nan 0.000 0.466 40 L N 1.620 122.897 121.223 0.090 0.000 2.187 40 L HA 0.030 4.369 4.340 -0.000 0.000 0.213 40 L C 2.322 179.213 176.870 0.035 0.000 1.100 40 L CA 1.586 56.293 54.840 -0.223 0.000 0.765 40 L CB -0.871 40.885 42.059 -0.506 0.000 0.904 40 L HN 0.321 nan 8.230 nan 0.000 0.437 41 E N -0.874 119.370 120.200 0.074 0.000 2.265 41 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 41 E C 1.700 178.359 176.600 0.097 0.000 0.996 41 E CA 0.549 56.996 56.400 0.078 0.000 0.832 41 E CB 0.037 29.790 29.700 0.088 0.000 0.756 41 E HN 0.360 nan 8.360 nan 0.000 0.491 42 K N 0.090 120.576 120.400 0.143 0.000 2.439 42 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 42 K C -0.101 176.389 176.600 -0.184 0.000 1.041 42 K CA 0.515 56.802 56.287 0.000 0.000 0.970 42 K CB 0.020 32.521 32.500 0.001 0.000 0.773 42 K HN 0.047 nan 8.250 nan 0.000 0.479 43 F N 1.064 120.982 119.950 -0.053 0.000 2.385 43 F HA 0.137 4.663 4.527 -0.001 0.000 0.360 43 F C 1.089 176.766 175.800 -0.205 0.000 1.122 43 F CA -0.801 57.106 58.000 -0.154 0.000 1.090 43 F CB 1.300 40.245 39.000 -0.091 0.000 1.150 43 F HN -0.173 nan 8.300 nan 0.000 0.472 44 D N 1.517 121.852 120.400 -0.108 0.000 2.317 44 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 44 D C 2.022 178.234 176.300 -0.147 0.000 0.966 44 D CA 0.899 54.842 54.000 -0.095 0.000 0.876 44 D CB 0.112 40.857 40.800 -0.091 0.000 0.927 44 D HN 0.505 nan 8.370 nan 0.000 0.519 45 R N -0.773 119.517 120.500 -0.350 0.000 2.127 45 R HA 0.058 4.397 4.340 -0.000 0.000 0.217 45 R C 1.058 177.124 176.300 -0.390 0.000 1.074 45 R CA 0.677 56.488 56.100 -0.481 0.000 0.991 45 R CB 0.111 29.898 30.300 -0.855 0.000 0.895 45 R HN 0.138 nan 8.270 nan 0.000 0.450 46 F N -0.017 119.997 119.950 0.107 0.000 2.717 46 F HA 0.265 4.792 4.527 -0.001 0.000 0.297 46 F C 1.795 177.455 175.800 -0.233 0.000 1.113 46 F CA -0.547 57.404 58.000 -0.083 0.000 1.319 46 F CB -0.231 38.617 39.000 -0.254 0.000 1.097 46 F HN -0.220 nan 8.300 nan 0.000 0.595 47 K N 0.767 121.172 120.400 0.008 0.000 2.117 47 K HA -0.286 4.034 4.320 -0.000 0.000 0.215 47 K C 2.170 178.725 176.600 -0.074 0.000 1.053 47 K CA 2.297 58.567 56.287 -0.029 0.000 0.935 47 K CB -0.393 32.131 32.500 0.040 0.000 0.719 47 K HN 0.449 nan 8.250 nan 0.000 0.460 48 H N -0.008 119.048 119.070 -0.024 0.000 2.545 48 H HA -0.006 4.549 4.556 -0.000 0.000 0.282 48 H C 0.294 175.614 175.328 -0.012 0.000 1.020 48 H CA 0.241 56.279 56.048 -0.016 0.000 1.243 48 H CB -0.815 28.942 29.762 -0.008 0.000 1.377 48 H HN 0.135 nan 8.280 nan 0.000 0.581 49 L N 1.585 122.380 121.223 -0.715 0.000 2.490 49 L HA 0.022 4.362 4.340 -0.000 0.000 0.274 49 L C 1.296 178.044 176.870 -0.204 0.000 1.201 49 L CA 0.274 54.858 54.840 -0.426 0.000 0.869 49 L CB 0.752 42.594 42.059 -0.362 0.000 1.123 49 L HN 0.141 nan 8.230 nan 0.000 0.484 50 K N 0.554 120.885 120.400 -0.115 0.000 2.365 50 K HA 0.110 4.429 4.320 -0.000 0.000 0.195 50 K C 0.474 177.039 176.600 -0.058 0.000 1.079 50 K CA 0.405 56.651 56.287 -0.069 0.000 0.979 50 K CB 0.763 33.242 32.500 -0.034 0.000 0.929 50 K HN 0.834 nan 8.250 nan 0.000 0.523 51 T N -2.690 111.831 114.554 -0.055 0.000 2.864 51 T HA 0.208 4.558 4.350 -0.000 0.000 0.289 51 T C 0.697 175.372 174.700 -0.042 0.000 1.082 51 T CA -0.867 61.208 62.100 -0.042 0.000 1.009 51 T CB 2.157 71.007 68.868 -0.030 0.000 1.234 51 T HN 0.034 nan 8.240 nan 0.000 0.526 52 E N -0.007 120.173 120.200 -0.033 0.000 2.208 52 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 52 E C 2.094 178.675 176.600 -0.031 0.000 0.988 52 E CA 0.967 57.349 56.400 -0.030 0.000 0.828 52 E CB -0.423 29.259 29.700 -0.030 0.000 0.763 52 E HN 0.733 nan 8.360 nan 0.000 0.478 53 A N 1.068 123.871 122.820 -0.028 0.000 1.930 53 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 53 A C 1.894 179.463 177.584 -0.024 0.000 1.175 53 A CA 1.294 53.316 52.037 -0.024 0.000 0.627 53 A CB -0.341 18.648 19.000 -0.019 0.000 0.815 53 A HN 0.284 nan 8.150 nan 0.000 0.443 54 E N -0.666 119.517 120.200 -0.028 0.000 2.110 54 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 54 E C 2.057 178.633 176.600 -0.041 0.000 0.988 54 E CA 1.338 57.722 56.400 -0.028 0.000 0.804 54 E CB -0.240 29.435 29.700 -0.041 0.000 0.745 54 E HN 0.662 nan 8.360 nan 0.000 0.458 55 M N 0.609 120.177 119.600 -0.054 0.000 2.099 55 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 55 M C 2.152 178.416 176.300 -0.060 0.000 1.067 55 M CA 1.414 56.676 55.300 -0.064 0.000 1.124 55 M CB -0.146 32.433 32.600 -0.035 0.000 1.353 55 M HN -0.064 nan 8.290 nan 0.000 0.410 56 K N 0.360 120.733 120.400 -0.046 0.000 2.063 56 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 56 K C 1.844 178.424 176.600 -0.034 0.000 1.048 56 K CA 1.658 57.919 56.287 -0.044 0.000 0.928 56 K CB -0.403 32.075 32.500 -0.037 0.000 0.713 56 K HN 0.322 nan 8.250 nan 0.000 0.442 57 A N 1.326 124.132 122.820 -0.023 0.000 2.235 57 A HA -0.015 4.304 4.320 -0.000 0.000 0.208 57 A C 1.050 178.636 177.584 0.003 0.000 1.172 57 A CA 0.118 52.150 52.037 -0.008 0.000 0.786 57 A CB -0.024 18.976 19.000 -0.000 0.000 0.804 57 A HN 0.167 nan 8.150 nan 0.000 0.479 58 S N 0.364 116.060 115.700 -0.008 0.000 2.422 58 S HA 0.168 4.637 4.470 -0.000 0.000 0.283 58 S C 0.919 175.527 174.600 0.013 0.000 1.163 58 S CA -0.502 57.709 58.200 0.018 0.000 1.054 58 S CB 0.236 63.438 63.200 0.003 0.000 0.967 58 S HN 0.430 nan 8.310 nan 0.000 0.499 59 E N 3.951 124.178 120.200 0.045 0.000 2.077 59 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 59 E C 1.073 177.717 176.600 0.074 0.000 0.989 59 E CA 1.366 57.795 56.400 0.048 0.000 0.800 59 E CB -0.198 29.537 29.700 0.058 0.000 0.746 59 E HN 0.747 nan 8.360 nan 0.000 0.452 60 D N 0.976 121.456 120.400 0.133 0.000 2.104 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 60 D C 2.083 178.487 176.300 0.173 0.000 0.994 60 D CA 0.579 54.717 54.000 0.231 0.000 0.830 60 D CB -0.357 40.686 40.800 0.405 0.000 0.959 60 D HN 0.079 nan 8.370 nan 0.000 0.452 61 L N 0.460 121.622 121.223 -0.102 0.000 2.042 61 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 61 L C 2.189 178.957 176.870 -0.170 0.000 1.076 61 L CA 1.561 56.089 54.840 -0.520 0.000 0.749 61 L CB -0.115 41.570 42.059 -0.623 0.000 0.893 61 L HN -0.023 nan 8.230 nan 0.000 0.432 62 K N -0.147 120.212 120.400 -0.068 0.000 2.057 62 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 62 K C 2.109 178.728 176.600 0.031 0.000 1.050 62 K CA 1.397 57.672 56.287 -0.020 0.000 0.935 62 K CB 0.029 32.523 32.500 -0.009 0.000 0.715 62 K HN 0.283 nan 8.250 nan 0.000 0.439 63 K N -0.708 119.736 120.400 0.074 0.000 2.057 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 63 K C 2.174 178.854 176.600 0.133 0.000 1.049 63 K CA 1.717 58.068 56.287 0.106 0.000 0.931 63 K CB -0.296 32.288 32.500 0.141 0.000 0.714 63 K HN 0.306 nan 8.250 nan 0.000 0.440 64 H N 0.171 119.322 119.070 0.136 0.000 2.423 64 H HA -0.017 4.539 4.556 -0.001 0.000 0.297 64 H C 1.930 177.382 175.328 0.207 0.000 1.075 64 H CA 1.616 57.789 56.048 0.208 0.000 1.342 64 H CB -0.282 29.659 29.762 0.299 0.000 1.395 64 H HN 0.252 nan 8.280 nan 0.000 0.530 65 G N -0.486 108.339 108.800 0.042 0.000 2.471 65 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.219 65 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.219 65 G C 1.694 176.664 174.900 0.116 0.000 1.125 65 G CA 0.916 46.094 45.100 0.130 0.000 0.775 65 G HN 0.372 nan 8.290 nan 0.000 0.548 66 V N 0.680 120.616 119.914 0.037 0.000 2.407 66 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 66 V C 3.098 179.185 176.094 -0.010 0.000 1.041 66 V CA 2.203 64.510 62.300 0.012 0.000 1.040 66 V CB -0.597 31.236 31.823 0.018 0.000 0.671 66 V HN 0.355 nan 8.190 nan 0.000 0.455 67 T N 0.840 115.381 114.554 -0.022 0.000 2.622 67 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 67 T C 1.702 176.397 174.700 -0.009 0.000 1.047 67 T CA 2.269 64.358 62.100 -0.018 0.000 1.159 67 T CB -0.446 68.403 68.868 -0.031 0.000 0.863 67 T HN 0.524 nan 8.240 nan 0.000 0.422 68 F N 1.766 121.605 119.950 -0.186 0.000 2.095 68 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 68 F C 1.952 177.755 175.800 0.005 0.000 1.104 68 F CA 0.991 58.950 58.000 -0.067 0.000 1.232 68 F CB -0.833 38.123 39.000 -0.073 0.000 0.987 68 F HN 0.025 nan 8.300 nan 0.000 0.475 69 L N 0.651 121.527 121.223 -0.578 0.000 2.027 69 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 69 L C 2.511 179.253 176.870 -0.214 0.000 1.074 69 L CA 2.442 56.918 54.840 -0.607 0.000 0.745 69 L CB -1.295 40.585 42.059 -0.299 0.000 0.898 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 T N -0.296 114.194 114.554 -0.106 0.000 2.624 70 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 70 T C 1.889 176.559 174.700 -0.050 0.000 1.041 70 T CA 1.661 63.744 62.100 -0.029 0.000 1.159 70 T CB -0.630 68.230 68.868 -0.013 0.000 0.863 70 T HN 0.503 nan 8.240 nan 0.000 0.434 71 A N 1.244 124.022 122.820 -0.070 0.000 1.883 71 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 71 A C 2.276 179.772 177.584 -0.147 0.000 1.186 71 A CA 1.647 53.648 52.037 -0.060 0.000 0.624 71 A CB -0.945 18.055 19.000 0.001 0.000 0.822 71 A HN 0.410 nan 8.150 nan 0.000 0.444 72 L N 0.235 121.304 121.223 -0.258 0.000 2.042 72 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 72 L C 2.402 179.021 176.870 -0.419 0.000 1.076 72 L CA 2.449 57.049 54.840 -0.400 0.000 0.749 72 L CB -1.182 40.579 42.059 -0.498 0.000 0.893 72 L HN 0.320 nan 8.230 nan 0.000 0.432 73 G N -1.096 107.564 108.800 -0.233 0.000 2.446 73 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 73 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 73 G C 1.615 176.387 174.900 -0.213 0.000 1.168 73 G CA 0.930 45.900 45.100 -0.216 0.000 0.771 73 G HN 0.663 nan 8.290 nan 0.000 0.551 74 A N 0.447 123.199 122.820 -0.112 0.000 1.978 74 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 74 A C 2.405 179.925 177.584 -0.106 0.000 1.170 74 A CA 1.320 53.307 52.037 -0.083 0.000 0.636 74 A CB -0.311 18.666 19.000 -0.039 0.000 0.810 74 A HN 0.408 nan 8.150 nan 0.000 0.448 75 I N -0.518 119.967 120.570 -0.142 0.000 2.233 75 I HA -0.218 3.951 4.170 -0.000 0.000 0.243 75 I C 2.325 178.367 176.117 -0.124 0.000 1.093 75 I CA 0.988 62.230 61.300 -0.097 0.000 1.380 75 I CB -0.272 37.635 38.000 -0.156 0.000 1.067 75 I HN 0.284 nan 8.210 nan 0.000 0.413 76 L N 0.437 121.504 121.223 -0.261 0.000 2.079 76 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 76 L C 2.344 179.056 176.870 -0.264 0.000 1.081 76 L CA 1.517 56.218 54.840 -0.231 0.000 0.752 76 L CB -0.613 41.165 42.059 -0.468 0.000 0.896 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 K N -0.296 119.959 120.400 -0.243 0.000 2.362 77 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 77 K C 1.822 178.286 176.600 -0.227 0.000 1.046 77 K CA 0.568 56.740 56.287 -0.192 0.000 0.952 77 K CB 0.069 32.504 32.500 -0.109 0.000 0.753 77 K HN 0.067 nan 8.250 nan 0.000 0.466 78 K N 0.952 121.220 120.400 -0.220 0.000 2.439 78 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 78 K C 0.095 176.468 176.600 -0.378 0.000 1.041 78 K CA 0.545 56.714 56.287 -0.196 0.000 0.970 78 K CB 0.001 32.459 32.500 -0.071 0.000 0.773 78 K HN 0.096 nan 8.250 nan 0.000 0.479 79 K N -0.483 119.404 120.400 -0.854 0.000 3.077 79 K HA -0.261 4.059 4.320 -0.000 0.000 0.264 79 K C 0.711 176.685 176.600 -1.042 0.000 1.008 79 K CA 0.289 55.502 56.287 -1.790 0.000 0.740 79 K CB -1.782 29.883 32.500 -1.392 0.000 1.273 79 K HN 0.474 nan 8.250 nan 0.000 0.477 80 G N -0.516 107.931 108.800 -0.588 0.000 2.313 80 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 80 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 80 G C -0.108 174.312 174.900 -0.800 0.000 1.023 80 G CA 0.140 44.981 45.100 -0.430 0.000 0.626 80 G HN 0.519 nan 8.290 nan 0.000 0.503 81 H N 1.987 120.823 119.070 -0.390 0.000 2.998 81 H HA 0.431 4.987 4.556 0.000 0.000 0.241 81 H C 1.440 176.632 175.328 -0.227 0.000 1.852 81 H CA 0.668 56.543 56.048 -0.289 0.000 1.419 81 H CB -0.507 29.142 29.762 -0.190 0.000 1.793 81 H HN 0.775 nan 8.280 nan 0.000 0.553 82 H N -0.578 118.497 119.070 0.008 0.000 2.784 82 H HA 0.122 4.677 4.556 -0.001 0.000 0.273 82 H C 0.552 175.900 175.328 0.033 0.000 1.112 82 H CA -0.158 55.901 56.048 0.018 0.000 1.162 82 H CB 0.555 30.329 29.762 0.020 0.000 1.586 82 H HN 0.304 nan 8.280 nan 0.000 0.548 83 E N 2.595 122.903 120.200 0.180 0.000 2.108 83 E HA -0.229 4.120 4.350 -0.000 0.000 0.203 83 E C 2.368 179.041 176.600 0.122 0.000 1.022 83 E CA 1.968 58.463 56.400 0.158 0.000 0.823 83 E CB -0.403 29.344 29.700 0.079 0.000 0.744 83 E HN 0.626 nan 8.360 nan 0.000 0.456 84 A N 0.424 123.300 122.820 0.095 0.000 2.014 84 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 84 A C 1.887 179.519 177.584 0.079 0.000 1.163 84 A CA 1.432 53.512 52.037 0.073 0.000 0.652 84 A CB -0.292 18.740 19.000 0.052 0.000 0.808 84 A HN 0.143 nan 8.150 nan 0.000 0.449 85 E N -0.671 119.587 120.200 0.096 0.000 2.112 85 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 85 E C 1.690 178.342 176.600 0.087 0.000 0.979 85 E CA 0.427 56.877 56.400 0.084 0.000 0.814 85 E CB -0.231 29.517 29.700 0.080 0.000 0.762 85 E HN 0.404 nan 8.360 nan 0.000 0.460 86 L N 1.017 122.299 121.223 0.098 0.000 2.201 86 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 86 L C 1.629 178.544 176.870 0.074 0.000 1.105 86 L CA 1.556 56.438 54.840 0.070 0.000 0.775 86 L CB -0.179 41.907 42.059 0.044 0.000 0.913 86 L HN -0.003 nan 8.230 nan 0.000 0.440 87 K N -0.090 120.358 120.400 0.079 0.000 1.978 87 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 87 K C -0.403 176.247 176.600 0.084 0.000 1.049 87 K CA 1.902 58.234 56.287 0.075 0.000 0.939 87 K CB -1.412 31.126 32.500 0.064 0.000 0.721 87 K HN 0.305 nan 8.250 nan 0.000 0.441 88 P HA -0.164 nan 4.420 nan 0.000 0.222 88 P C 1.314 178.696 177.300 0.136 0.000 1.147 88 P CA 1.054 64.211 63.100 0.094 0.000 0.790 88 P CB 0.120 31.873 31.700 0.089 0.000 0.780 89 L N -0.134 121.173 121.223 0.141 0.000 2.095 89 L HA 0.127 4.467 4.340 -0.000 0.000 0.204 89 L C 2.479 179.482 176.870 0.222 0.000 1.080 89 L CA 1.632 56.577 54.840 0.174 0.000 0.759 89 L CB -1.302 40.818 42.059 0.103 0.000 0.914 89 L HN -0.120 nan 8.230 nan 0.000 0.439 90 A N -1.090 121.837 122.820 0.178 0.000 1.930 90 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 90 A C 2.291 180.010 177.584 0.225 0.000 1.175 90 A CA 1.630 53.829 52.037 0.270 0.000 0.627 90 A CB -0.602 18.521 19.000 0.205 0.000 0.815 90 A HN 0.614 nan 8.150 nan 0.000 0.443 91 Q N 0.330 120.206 119.800 0.125 0.000 2.079 91 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 91 Q C 2.260 178.241 176.000 -0.032 0.000 0.974 91 Q CA 2.169 57.991 55.803 0.033 0.000 0.840 91 Q CB -0.159 28.592 28.738 0.022 0.000 0.898 91 Q HN 0.783 nan 8.270 nan 0.000 0.430 92 S N -1.048 114.670 115.700 0.030 0.000 2.395 92 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 92 S C 1.499 175.905 174.600 -0.322 0.000 1.027 92 S CA 1.057 59.156 58.200 -0.168 0.000 0.965 92 S CB -0.444 62.720 63.200 -0.059 0.000 0.812 92 S HN 0.488 nan 8.310 nan 0.000 0.482 93 H N 1.829 120.892 119.070 -0.011 0.000 2.428 93 H HA 0.419 4.975 4.556 -0.001 0.000 0.296 93 H C 2.404 177.612 175.328 -0.201 0.000 1.062 93 H CA 1.135 57.240 56.048 0.096 0.000 1.350 93 H CB -0.503 29.459 29.762 0.334 0.000 1.403 93 H HN 0.581 nan 8.280 nan 0.000 0.533 94 A N -0.533 122.109 122.820 -0.297 0.000 1.975 94 A HA -0.052 4.267 4.320 -0.000 0.000 0.215 94 A C 2.088 179.139 177.584 -0.889 0.000 1.170 94 A CA 1.701 53.147 52.037 -0.985 0.000 0.656 94 A CB -0.242 18.203 19.000 -0.924 0.000 0.821 94 A HN 0.397 nan 8.150 nan 0.000 0.449 95 T N -1.300 112.955 114.554 -0.499 0.000 3.045 95 T HA 0.076 4.426 4.350 -0.000 0.000 0.239 95 T C 1.962 176.449 174.700 -0.353 0.000 1.008 95 T CA 1.125 62.994 62.100 -0.386 0.000 1.143 95 T CB 0.076 68.798 68.868 -0.243 0.000 0.894 95 T HN 0.437 nan 8.240 nan 0.000 0.451 96 K N 0.229 120.382 120.400 -0.413 0.000 2.029 96 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 96 K C 2.232 178.600 176.600 -0.385 0.000 1.042 96 K CA 0.908 56.939 56.287 -0.427 0.000 0.949 96 K CB 0.034 32.194 32.500 -0.566 0.000 0.740 96 K HN 0.317 nan 8.250 nan 0.000 0.442 97 H N 0.411 119.313 119.070 -0.279 0.000 2.482 97 H HA 0.119 4.674 4.556 -0.001 0.000 0.286 97 H C -0.007 175.167 175.328 -0.257 0.000 1.017 97 H CA 0.615 56.485 56.048 -0.296 0.000 1.322 97 H CB 0.145 29.654 29.762 -0.422 0.000 1.426 97 H HN 0.015 nan 8.280 nan 0.000 0.546 98 K N 0.610 120.857 120.400 -0.255 0.000 5.420 98 K HA -0.102 4.217 4.320 -0.000 0.000 0.407 98 K C -1.370 175.182 176.600 -0.080 0.000 1.074 98 K CA 0.177 56.270 56.287 -0.325 0.000 1.247 98 K CB -1.233 31.141 32.500 -0.211 0.000 1.725 98 K HN 0.204 nan 8.250 nan 0.000 0.408 99 I N 3.363 123.951 120.570 0.030 0.000 2.411 99 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 99 I C -1.933 174.373 176.117 0.315 0.000 1.012 99 I CA -2.671 58.748 61.300 0.200 0.000 1.119 99 I CB 1.176 39.402 38.000 0.376 0.000 1.261 99 I HN 0.141 nan 8.210 nan 0.000 0.448 100 P HA 0.168 nan 4.420 nan 0.000 0.269 100 P C 1.273 178.604 177.300 0.053 0.000 1.215 100 P CA -0.295 62.806 63.100 0.001 0.000 0.780 100 P CB 1.494 32.995 31.700 -0.332 0.000 0.898 101 I N 1.311 121.908 120.570 0.046 0.000 2.248 101 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 101 I C 2.267 178.325 176.117 -0.099 0.000 1.107 101 I CA 1.878 63.153 61.300 -0.041 0.000 1.373 101 I CB -1.227 36.715 38.000 -0.097 0.000 1.055 101 I HN 0.474 nan 8.210 nan 0.000 0.418 102 K N 0.840 121.134 120.400 -0.176 0.000 2.113 102 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 102 K C 2.157 178.463 176.600 -0.491 0.000 1.047 102 K CA 1.582 57.666 56.287 -0.337 0.000 0.928 102 K CB -0.305 31.999 32.500 -0.326 0.000 0.716 102 K HN 0.138 nan 8.250 nan 0.000 0.446 103 Y N 0.730 120.783 120.300 -0.412 0.000 2.224 103 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 103 Y C 1.884 177.741 175.900 -0.072 0.000 1.146 103 Y CA 0.783 58.732 58.100 -0.252 0.000 1.182 103 Y CB -0.590 37.907 38.460 0.063 0.000 0.983 103 Y HN 0.021 nan 8.280 nan 0.000 0.524 104 L N -0.465 120.848 121.223 0.150 0.000 2.265 104 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 104 L C 2.048 178.987 176.870 0.115 0.000 1.117 104 L CA 1.207 56.146 54.840 0.165 0.000 0.782 104 L CB -0.437 41.691 42.059 0.114 0.000 0.914 104 L HN 0.220 nan 8.230 nan 0.000 0.441 105 E N -0.431 119.768 120.200 -0.001 0.000 2.112 105 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 105 E C 2.112 178.799 176.600 0.146 0.000 0.979 105 E CA 0.702 57.120 56.400 0.030 0.000 0.814 105 E CB 0.068 29.734 29.700 -0.056 0.000 0.762 105 E HN 0.298 nan 8.360 nan 0.000 0.460 106 F N 0.763 120.705 119.950 -0.014 0.000 2.146 106 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 106 F C 2.246 178.048 175.800 0.003 0.000 1.096 106 F CA 0.586 58.498 58.000 -0.147 0.000 1.275 106 F CB -0.695 38.034 39.000 -0.452 0.000 1.008 106 F HN 0.025 nan 8.300 nan 0.000 0.480 107 I N -0.911 119.804 120.570 0.242 0.000 2.493 107 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 107 I C 2.170 178.409 176.117 0.204 0.000 1.160 107 I CA 0.838 62.247 61.300 0.182 0.000 1.445 107 I CB -0.182 37.911 38.000 0.156 0.000 1.086 107 I HN -0.019 nan 8.210 nan 0.000 0.433 108 S N 0.209 116.036 115.700 0.211 0.000 2.402 108 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 108 S C 1.829 176.549 174.600 0.201 0.000 1.021 108 S CA 1.457 59.778 58.200 0.201 0.000 0.974 108 S CB -0.222 63.088 63.200 0.184 0.000 0.800 108 S HN 0.559 nan 8.310 nan 0.000 0.484 109 E N 1.057 121.381 120.200 0.206 0.000 2.152 109 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 109 E C 1.975 178.700 176.600 0.209 0.000 0.983 109 E CA 0.816 57.341 56.400 0.207 0.000 0.818 109 E CB -0.150 29.685 29.700 0.225 0.000 0.758 109 E HN 0.484 nan 8.360 nan 0.000 0.467 110 A N 0.837 123.771 122.820 0.189 0.000 1.930 110 A HA -0.034 4.285 4.320 -0.000 0.000 0.215 110 A C 2.072 179.773 177.584 0.195 0.000 1.176 110 A CA 0.636 52.769 52.037 0.160 0.000 0.632 110 A CB -0.378 18.671 19.000 0.081 0.000 0.819 110 A HN 0.275 nan 8.150 nan 0.000 0.445 111 I N -0.185 120.509 120.570 0.206 0.000 2.179 111 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 111 I C 2.226 178.444 176.117 0.170 0.000 1.088 111 I CA 1.371 62.798 61.300 0.213 0.000 1.357 111 I CB -0.251 37.893 38.000 0.241 0.000 1.051 111 I HN 0.276 nan 8.210 nan 0.000 0.409 112 I N -0.182 120.514 120.570 0.210 0.000 2.361 112 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 112 I C 2.578 178.819 176.117 0.208 0.000 1.133 112 I CA 1.296 62.748 61.300 0.253 0.000 1.413 112 I CB -0.458 37.731 38.000 0.315 0.000 1.073 112 I HN 0.319 nan 8.210 nan 0.000 0.424 113 H N 0.580 119.724 119.070 0.122 0.000 2.293 113 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 113 H C 2.179 177.566 175.328 0.098 0.000 1.082 113 H CA 2.136 58.244 56.048 0.101 0.000 1.308 113 H CB -0.155 29.644 29.762 0.062 0.000 1.375 113 H HN 0.010 nan 8.280 nan 0.000 0.495 114 V N 0.280 120.255 119.914 0.102 0.000 2.295 114 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 114 V C 2.489 178.544 176.094 -0.064 0.000 1.049 114 V CA 1.589 63.905 62.300 0.028 0.000 1.024 114 V CB -0.637 31.244 31.823 0.096 0.000 0.648 114 V HN 0.326 nan 8.190 nan 0.000 0.447 115 L N -0.323 120.828 121.223 -0.120 0.000 2.046 115 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 115 L C 2.421 179.100 176.870 -0.318 0.000 1.077 115 L CA 2.238 56.903 54.840 -0.292 0.000 0.747 115 L CB -1.412 40.093 42.059 -0.924 0.000 0.896 115 L HN 0.526 nan 8.230 nan 0.000 0.432 116 H N -1.084 117.798 119.070 -0.312 0.000 2.352 116 H HA -0.121 4.436 4.556 0.000 0.000 0.299 116 H C 2.301 177.579 175.328 -0.085 0.000 1.097 116 H CA 1.920 57.987 56.048 0.033 0.000 1.311 116 H CB 0.215 30.052 29.762 0.126 0.000 1.377 116 H HN 0.240 nan 8.280 nan 0.000 0.504 117 S N -0.017 115.600 115.700 -0.139 0.000 2.345 117 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 117 S C 2.068 176.519 174.600 -0.249 0.000 1.031 117 S CA 1.400 59.475 58.200 -0.209 0.000 0.996 117 S CB -0.081 63.003 63.200 -0.194 0.000 0.882 117 S HN 0.473 nan 8.310 nan 0.000 0.445 118 R N 0.020 120.333 120.500 -0.311 0.000 2.161 118 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 118 R C 0.167 176.031 176.300 -0.726 0.000 1.055 118 R CA 0.782 56.558 56.100 -0.540 0.000 0.996 118 R CB 0.048 29.926 30.300 -0.703 0.000 0.901 118 R HN 0.434 nan 8.270 nan 0.000 0.456 119 H N -0.336 118.682 119.070 -0.087 0.000 2.535 119 H HA 0.187 4.743 4.556 -0.001 0.000 0.232 119 H C -1.986 173.351 175.328 0.014 0.000 1.405 119 H CA -1.837 54.189 56.048 -0.036 0.000 1.224 119 H CB 1.087 30.826 29.762 -0.039 0.000 1.763 119 H HN 0.061 nan 8.280 nan 0.000 0.529 120 P HA -0.091 nan 4.420 nan 0.000 0.217 120 P C 1.792 179.135 177.300 0.073 0.000 1.150 120 P CA 1.139 64.231 63.100 -0.014 0.000 0.832 120 P CB 0.066 31.692 31.700 -0.123 0.000 0.787 121 G N -0.581 108.267 108.800 0.079 0.000 2.534 121 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.217 121 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.217 121 G C 1.337 176.323 174.900 0.143 0.000 1.128 121 G CA 0.288 45.442 45.100 0.090 0.000 0.784 121 G HN 0.242 nan 8.290 nan 0.000 0.542 122 N N -0.693 118.134 118.700 0.212 0.000 2.204 122 N HA 0.164 4.904 4.740 -0.000 0.000 0.219 122 N C -0.763 174.960 175.510 0.354 0.000 1.151 122 N CA -0.290 52.922 53.050 0.269 0.000 0.867 122 N CB 0.687 39.327 38.487 0.255 0.000 1.043 122 N HN 0.225 nan 8.380 nan 0.000 0.516 123 F N 0.771 120.786 119.950 0.109 0.000 2.619 123 F HA 0.447 4.973 4.527 -0.001 0.000 0.382 123 F C 0.871 176.734 175.800 0.105 0.000 1.466 123 F CA -0.892 57.177 58.000 0.116 0.000 1.137 123 F CB 0.079 39.166 39.000 0.145 0.000 1.205 123 F HN -0.180 nan 8.300 nan 0.000 0.525 124 G N 0.375 109.193 108.800 0.030 0.000 2.611 124 G HA2 0.350 4.310 3.960 -0.000 0.000 0.273 124 G HA3 0.350 4.310 3.960 -0.000 0.000 0.273 124 G C 1.130 175.952 174.900 -0.129 0.000 1.305 124 G CA -0.013 45.077 45.100 -0.017 0.000 1.010 124 G HN 0.484 nan 8.290 nan 0.000 0.509 125 A N -0.502 122.270 122.820 -0.080 0.000 1.917 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 125 A C 2.022 179.523 177.584 -0.140 0.000 1.182 125 A CA 2.456 54.429 52.037 -0.106 0.000 0.633 125 A CB -0.536 18.431 19.000 -0.055 0.000 0.819 125 A HN 0.537 nan 8.150 nan 0.000 0.448 126 D N -0.380 119.955 120.400 -0.109 0.000 2.144 126 D HA 0.034 4.674 4.640 -0.000 0.000 0.200 126 D C 2.228 178.445 176.300 -0.138 0.000 0.978 126 D CA 1.415 55.353 54.000 -0.103 0.000 0.833 126 D CB -0.423 40.336 40.800 -0.070 0.000 0.961 126 D HN 0.437 nan 8.370 nan 0.000 0.470 127 A N 0.647 123.370 122.820 -0.162 0.000 1.930 127 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 127 A C 2.120 179.469 177.584 -0.392 0.000 1.175 127 A CA 1.606 53.541 52.037 -0.170 0.000 0.627 127 A CB -0.618 18.347 19.000 -0.059 0.000 0.815 127 A HN 0.243 nan 8.150 nan 0.000 0.443 128 Q N -0.530 118.851 119.800 -0.699 0.000 2.167 128 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 128 Q C 1.961 177.792 176.000 -0.281 0.000 0.970 128 Q CA 1.462 56.780 55.803 -0.808 0.000 0.855 128 Q CB -0.485 27.797 28.738 -0.761 0.000 0.911 128 Q HN 0.550 nan 8.270 nan 0.000 0.438 129 G N 0.226 108.904 108.800 -0.203 0.000 2.402 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 129 G C 1.432 176.263 174.900 -0.115 0.000 1.162 129 G CA 0.732 45.760 45.100 -0.121 0.000 0.777 129 G HN 0.479 nan 8.290 nan 0.000 0.539 130 A N 0.264 123.005 122.820 -0.131 0.000 1.898 130 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 130 A C 2.294 179.806 177.584 -0.120 0.000 1.181 130 A CA 2.155 54.104 52.037 -0.147 0.000 0.620 130 A CB -0.349 18.569 19.000 -0.138 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.738 120.327 119.600 -0.019 0.000 2.117 131 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 131 M C 1.689 178.023 176.300 0.057 0.000 1.065 131 M CA 2.231 57.586 55.300 0.091 0.000 1.114 131 M CB -0.916 31.901 32.600 0.361 0.000 1.361 131 M HN 0.519 nan 8.290 nan 0.000 0.408 132 N N -0.043 118.681 118.700 0.041 0.000 2.069 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 132 N C 1.729 177.240 175.510 0.002 0.000 1.031 132 N CA 1.945 55.020 53.050 0.042 0.000 0.852 132 N CB -0.223 38.279 38.487 0.026 0.000 1.018 132 N HN 0.455 nan 8.380 nan 0.000 0.423 133 K N -0.405 119.962 120.400 -0.054 0.000 2.044 133 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 133 K C 1.899 178.448 176.600 -0.085 0.000 1.049 133 K CA 1.496 57.731 56.287 -0.087 0.000 0.927 133 K CB -0.346 32.057 32.500 -0.162 0.000 0.713 133 K HN 0.324 nan 8.250 nan 0.000 0.443 134 A N 0.679 123.418 122.820 -0.134 0.000 1.902 134 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 134 A C 2.042 179.675 177.584 0.082 0.000 1.181 134 A CA 1.314 53.302 52.037 -0.081 0.000 0.623 134 A CB -0.514 18.411 19.000 -0.126 0.000 0.818 134 A HN 0.283 nan 8.150 nan 0.000 0.443 135 L N -0.851 120.419 121.223 0.079 0.000 2.156 135 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 135 L C 2.443 179.423 176.870 0.183 0.000 1.095 135 L CA 1.042 55.978 54.840 0.161 0.000 0.770 135 L CB -0.530 41.610 42.059 0.136 0.000 0.914 135 L HN 0.442 nan 8.230 nan 0.000 0.439 136 E N 0.241 120.498 120.200 0.096 0.000 2.106 136 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 136 E C 2.108 178.743 176.600 0.057 0.000 0.984 136 E CA 1.004 57.440 56.400 0.059 0.000 0.806 136 E CB -0.107 29.608 29.700 0.025 0.000 0.750 136 E HN 0.274 nan 8.360 nan 0.000 0.458 137 L N 0.714 121.991 121.223 0.090 0.000 2.017 137 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 137 L C 2.173 179.127 176.870 0.140 0.000 1.073 137 L CA 1.575 56.488 54.840 0.122 0.000 0.745 137 L CB -0.630 41.536 42.059 0.178 0.000 0.894 137 L HN 0.065 nan 8.230 nan 0.000 0.432 138 F N 0.515 120.474 119.950 0.016 0.000 2.126 138 F HA -0.231 4.297 4.527 0.001 0.000 0.299 138 F C 2.532 178.267 175.800 -0.109 0.000 1.096 138 F CA 1.839 59.777 58.000 -0.102 0.000 1.255 138 F CB -0.347 38.591 39.000 -0.103 0.000 0.997 138 F HN 0.039 nan 8.300 nan 0.000 0.479 139 R N 0.305 120.657 120.500 -0.246 0.000 2.075 139 R HA -0.170 4.169 4.340 -0.000 0.000 0.232 139 R C 2.366 178.485 176.300 -0.301 0.000 1.126 139 R CA 1.639 57.528 56.100 -0.353 0.000 0.963 139 R CB -0.514 29.721 30.300 -0.108 0.000 0.858 139 R HN 0.305 nan 8.270 nan 0.000 0.435 140 K N 0.963 121.267 120.400 -0.161 0.000 2.032 140 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 140 K C 1.395 177.913 176.600 -0.138 0.000 1.048 140 K CA 2.143 58.359 56.287 -0.117 0.000 0.927 140 K CB -0.022 32.449 32.500 -0.047 0.000 0.712 140 K HN -0.018 nan 8.250 nan 0.000 0.441 141 D N 0.561 120.883 120.400 -0.130 0.000 2.097 141 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 141 D C 1.909 178.077 176.300 -0.219 0.000 0.984 141 D CA 0.840 54.781 54.000 -0.099 0.000 0.826 141 D CB -0.056 40.767 40.800 0.039 0.000 0.973 141 D HN 0.182 nan 8.370 nan 0.000 0.460 142 I N 1.029 121.334 120.570 -0.442 0.000 2.226 142 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 142 I C 2.290 178.116 176.117 -0.486 0.000 1.100 142 I CA 0.819 61.803 61.300 -0.526 0.000 1.374 142 I CB -0.817 36.667 38.000 -0.860 0.000 1.057 142 I HN -0.092 nan 8.210 nan 0.000 0.413 143 A N 0.697 123.256 122.820 -0.436 0.000 1.940 143 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 143 A C 2.537 180.059 177.584 -0.103 0.000 1.176 143 A CA 1.936 53.794 52.037 -0.297 0.000 0.631 143 A CB -0.644 18.230 19.000 -0.210 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.446 144 A N -0.683 122.084 122.820 -0.089 0.000 1.898 144 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 144 A C 2.077 179.674 177.584 0.022 0.000 1.181 144 A CA 1.801 53.824 52.037 -0.023 0.000 0.620 144 A CB -0.313 18.673 19.000 -0.023 0.000 0.819 144 A HN 0.298 nan 8.150 nan 0.000 0.442 145 K N -0.635 119.775 120.400 0.017 0.000 2.032 145 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 145 K C 1.780 178.494 176.600 0.191 0.000 1.048 145 K CA 1.326 57.661 56.287 0.080 0.000 0.927 145 K CB -0.904 31.636 32.500 0.067 0.000 0.712 145 K HN 0.549 nan 8.250 nan 0.000 0.441 146 Y N 1.580 121.893 120.300 0.022 0.000 2.102 146 Y HA -0.276 4.273 4.550 -0.002 0.000 0.280 146 Y C 2.203 178.138 175.900 0.057 0.000 1.178 146 Y CA 1.387 59.537 58.100 0.083 0.000 1.146 146 Y CB -0.654 37.862 38.460 0.093 0.000 0.968 146 Y HN 0.014 nan 8.280 nan 0.000 0.504 147 K N 0.379 120.884 120.400 0.175 0.000 2.009 147 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 147 K C 1.983 178.623 176.600 0.067 0.000 1.049 147 K CA 1.846 58.181 56.287 0.081 0.000 0.929 147 K CB -0.563 31.961 32.500 0.041 0.000 0.714 147 K HN 0.382 nan 8.250 nan 0.000 0.440 148 E N 0.012 120.251 120.200 0.066 0.000 2.219 148 E HA -0.171 4.178 4.350 -0.000 0.000 0.198 148 E C 1.516 178.147 176.600 0.050 0.000 0.998 148 E CA 0.880 57.310 56.400 0.050 0.000 0.818 148 E CB -0.110 29.618 29.700 0.047 0.000 0.741 148 E HN 0.227 nan 8.360 nan 0.000 0.477 149 L N -0.914 120.351 121.223 0.071 0.000 2.558 149 L HA 0.136 4.475 4.340 -0.000 0.000 0.225 149 L C 1.371 178.262 176.870 0.035 0.000 1.128 149 L CA 0.369 55.237 54.840 0.047 0.000 0.868 149 L CB 0.250 42.337 42.059 0.047 0.000 1.006 149 L HN 0.295 nan 8.230 nan 0.000 0.454 150 G N -0.652 108.178 108.800 0.051 0.000 2.141 150 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.231 150 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.231 150 G C -0.160 174.789 174.900 0.081 0.000 0.984 150 G CA -0.250 44.876 45.100 0.043 0.000 0.660 150 G HN 0.246 nan 8.290 nan 0.000 0.525 151 Y N 0.882 121.129 120.300 -0.089 0.000 2.360 151 Y HA 0.580 5.131 4.550 0.003 0.000 0.337 151 Y C 1.234 177.083 175.900 -0.086 0.000 1.039 151 Y CA 0.259 58.269 58.100 -0.150 0.000 1.109 151 Y CB 1.098 39.353 38.460 -0.342 0.000 1.201 151 Y HN 0.434 nan 8.280 nan 0.000 0.458 152 Q N 3.134 122.546 119.800 -0.647 0.000 1.863 152 Q HA -0.314 4.026 4.340 -0.000 0.000 0.194 152 Q C 0.402 176.240 176.000 -0.270 0.000 2.887 152 Q CA 2.390 57.799 55.803 -0.657 0.000 0.316 152 Q CB -1.521 26.603 28.738 -1.022 0.000 0.508 152 Q HN 1.527 nan 8.270 nan 0.000 0.415 153 G N 0.000 108.688 108.800 -0.187 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925