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 1oh0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTAQEVQGL MARYIELVDV GDIEAIVQMY ADDATVEDPF GQPPIHGREQ DATA SEQUENCE IAAFYRQGLG GGKVRACLTG PVRASHNGCG AMPFRVEMVW NGQPCALDVI DATA SEQUENCE DVMRFDEHGR IQTMQAYWSE VNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.861 176.870 -0.016 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 3 L CB 0.000 42.070 42.059 0.018 0.000 0.961 4 P HA 0.170 nan 4.420 nan 0.000 0.268 4 P C -0.310 176.947 177.300 -0.072 0.000 1.205 4 P CA -0.171 62.868 63.100 -0.101 0.000 0.771 4 P CB 0.585 32.132 31.700 -0.255 0.000 0.858 5 T N -0.796 113.723 114.554 -0.057 0.000 2.726 5 T HA 0.320 4.670 4.350 0.000 0.000 0.294 5 T C 1.426 176.101 174.700 -0.043 0.000 1.013 5 T CA -0.084 62.008 62.100 -0.013 0.000 0.996 5 T CB 0.431 69.299 68.868 -0.001 0.000 1.016 5 T HN 0.310 nan 8.240 nan 0.000 0.529 6 A N 0.459 123.274 122.820 -0.008 0.000 1.892 6 A HA -0.163 4.157 4.320 0.000 0.000 0.218 6 A C 2.501 180.038 177.584 -0.079 0.000 1.188 6 A CA 1.935 53.927 52.037 -0.076 0.000 0.631 6 A CB -1.166 17.754 19.000 -0.134 0.000 0.822 6 A HN 0.933 nan 8.150 nan 0.000 0.447 7 Q N -0.756 119.013 119.800 -0.051 0.000 2.084 7 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 7 Q C 1.989 177.937 176.000 -0.087 0.000 0.978 7 Q CA 1.607 57.376 55.803 -0.056 0.000 0.844 7 Q CB -0.216 28.502 28.738 -0.033 0.000 0.898 7 Q HN 0.786 nan 8.270 nan 0.000 0.426 8 E N 0.078 120.214 120.200 -0.107 0.000 2.106 8 E HA -0.140 4.210 4.350 0.000 0.000 0.192 8 E C 2.090 178.534 176.600 -0.261 0.000 0.984 8 E CA 1.018 57.324 56.400 -0.157 0.000 0.806 8 E CB 0.089 29.699 29.700 -0.150 0.000 0.750 8 E HN 0.100 nan 8.360 nan 0.000 0.458 9 V N 1.454 121.198 119.914 -0.285 0.000 2.343 9 V HA -0.302 3.818 4.120 0.000 0.000 0.247 9 V C 2.249 178.210 176.094 -0.222 0.000 1.051 9 V CA 1.839 63.905 62.300 -0.390 0.000 1.036 9 V CB -0.494 31.197 31.823 -0.221 0.000 0.654 9 V HN 0.282 nan 8.190 nan 0.000 0.451 10 Q N -0.061 119.662 119.800 -0.129 0.000 2.096 10 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 10 Q C 2.384 178.344 176.000 -0.067 0.000 0.982 10 Q CA 1.783 57.544 55.803 -0.071 0.000 0.850 10 Q CB -0.568 28.139 28.738 -0.053 0.000 0.901 10 Q HN 0.725 nan 8.270 nan 0.000 0.422 11 G N 0.805 109.551 108.800 -0.091 0.000 2.402 11 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 11 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 11 G C 1.417 176.275 174.900 -0.070 0.000 1.162 11 G CA 0.440 45.498 45.100 -0.072 0.000 0.777 11 G HN 0.152 nan 8.290 nan 0.000 0.539 12 L N -0.176 120.966 121.223 -0.136 0.000 2.046 12 L HA -0.028 4.312 4.340 0.000 0.000 0.208 12 L C 3.101 179.999 176.870 0.047 0.000 1.077 12 L CA 1.063 55.844 54.840 -0.098 0.000 0.747 12 L CB -0.293 41.556 42.059 -0.350 0.000 0.896 12 L HN 0.217 nan 8.230 nan 0.000 0.432 13 M N -0.929 118.699 119.600 0.048 0.000 2.175 13 M HA -0.149 4.331 4.480 0.000 0.000 0.264 13 M C 2.481 178.838 176.300 0.096 0.000 1.063 13 M CA 1.649 57.018 55.300 0.115 0.000 1.119 13 M CB -0.463 32.195 32.600 0.096 0.000 1.377 13 M HN 0.314 nan 8.290 nan 0.000 0.415 14 A N 0.385 123.230 122.820 0.041 0.000 1.930 14 A HA -0.171 4.149 4.320 0.000 0.000 0.217 14 A C 2.172 179.768 177.584 0.020 0.000 1.175 14 A CA 1.644 53.694 52.037 0.023 0.000 0.627 14 A CB -0.687 18.315 19.000 0.003 0.000 0.815 14 A HN 0.460 nan 8.150 nan 0.000 0.443 15 R N -1.796 118.720 120.500 0.027 0.000 2.081 15 R HA -0.203 4.137 4.340 0.000 0.000 0.235 15 R C 2.057 178.369 176.300 0.020 0.000 1.131 15 R CA 1.918 58.026 56.100 0.014 0.000 0.960 15 R CB -0.540 29.769 30.300 0.015 0.000 0.856 15 R HN 0.620 nan 8.270 nan 0.000 0.436 16 Y N 1.074 121.339 120.300 -0.057 0.000 2.128 16 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 16 Y C 1.919 177.755 175.900 -0.107 0.000 1.154 16 Y CA 1.673 59.725 58.100 -0.080 0.000 1.149 16 Y CB -0.153 38.261 38.460 -0.077 0.000 0.976 16 Y HN 0.026 nan 8.280 nan 0.000 0.505 17 I N 0.940 121.432 120.570 -0.131 0.000 2.286 17 I HA -0.262 3.908 4.170 0.000 0.000 0.248 17 I C 2.214 178.203 176.117 -0.212 0.000 1.115 17 I CA 1.642 62.785 61.300 -0.261 0.000 1.392 17 I CB -1.313 36.590 38.000 -0.161 0.000 1.065 17 I HN 0.440 nan 8.210 nan 0.000 0.418 18 E N 0.666 120.787 120.200 -0.131 0.000 2.077 18 E HA -0.193 4.157 4.350 0.000 0.000 0.193 18 E C 2.395 178.919 176.600 -0.126 0.000 0.989 18 E CA 0.997 57.339 56.400 -0.097 0.000 0.800 18 E CB -0.128 29.536 29.700 -0.059 0.000 0.746 18 E HN 0.450 nan 8.360 nan 0.000 0.452 19 L N 0.500 121.620 121.223 -0.172 0.000 2.093 19 L HA -0.149 4.191 4.340 0.000 0.000 0.208 19 L C 2.478 179.217 176.870 -0.218 0.000 1.085 19 L CA 0.577 55.310 54.840 -0.178 0.000 0.755 19 L CB -0.357 41.590 42.059 -0.188 0.000 0.904 19 L HN 0.037 nan 8.230 nan 0.000 0.435 20 V N 0.085 119.798 119.914 -0.335 0.000 2.343 20 V HA -0.318 3.802 4.120 0.000 0.000 0.247 20 V C 2.183 178.198 176.094 -0.132 0.000 1.051 20 V CA 2.162 64.302 62.300 -0.266 0.000 1.036 20 V CB -0.486 31.122 31.823 -0.357 0.000 0.654 20 V HN 0.477 nan 8.190 nan 0.000 0.451 21 D N 0.349 120.676 120.400 -0.121 0.000 2.182 21 D HA -0.150 4.490 4.640 0.000 0.000 0.201 21 D C 1.710 177.980 176.300 -0.049 0.000 0.986 21 D CA 1.688 55.650 54.000 -0.063 0.000 0.847 21 D CB 0.027 40.795 40.800 -0.053 0.000 0.942 21 D HN 0.444 nan 8.370 nan 0.000 0.467 22 V N -3.905 115.972 119.914 -0.061 0.000 3.621 22 V HA 0.474 4.594 4.120 0.000 0.000 0.285 22 V C 1.426 177.495 176.094 -0.041 0.000 1.346 22 V CA 0.325 62.599 62.300 -0.044 0.000 1.104 22 V CB -0.258 31.539 31.823 -0.042 0.000 0.913 22 V HN 0.223 nan 8.190 nan 0.000 0.432 23 G N 1.026 109.796 108.800 -0.051 0.000 2.221 23 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 23 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 23 G C 0.031 174.908 174.900 -0.039 0.000 1.041 23 G CA 0.525 45.603 45.100 -0.037 0.000 0.807 23 G HN 0.641 nan 8.290 nan 0.000 0.502 24 D N 0.813 121.176 120.400 -0.062 0.000 2.551 24 D HA 0.221 4.861 4.640 0.000 0.000 0.223 24 D C 2.015 178.276 176.300 -0.066 0.000 1.144 24 D CA -0.685 53.282 54.000 -0.054 0.000 1.025 24 D CB -0.228 40.538 40.800 -0.057 0.000 1.085 24 D HN 0.179 nan 8.370 nan 0.000 0.506 25 I N 1.751 122.297 120.570 -0.040 0.000 2.208 25 I HA -0.261 3.909 4.170 0.000 0.000 0.245 25 I C 1.977 178.077 176.117 -0.029 0.000 1.097 25 I CA 1.118 62.398 61.300 -0.034 0.000 1.363 25 I CB -0.683 37.331 38.000 0.024 0.000 1.051 25 I HN 0.412 nan 8.210 nan 0.000 0.413 26 E N 1.001 121.195 120.200 -0.009 0.000 2.085 26 E HA -0.199 4.151 4.350 0.000 0.000 0.194 26 E C 2.327 178.928 176.600 0.001 0.000 0.994 26 E CA 1.527 57.929 56.400 0.004 0.000 0.801 26 E CB -0.163 29.540 29.700 0.006 0.000 0.743 26 E HN 0.528 nan 8.360 nan 0.000 0.453 27 A N 1.030 123.841 122.820 -0.016 0.000 1.930 27 A HA -0.128 4.192 4.320 0.000 0.000 0.217 27 A C 2.160 179.737 177.584 -0.010 0.000 1.175 27 A CA 0.862 52.892 52.037 -0.012 0.000 0.627 27 A CB -0.471 18.513 19.000 -0.026 0.000 0.815 27 A HN 0.119 nan 8.150 nan 0.000 0.443 28 I N -0.429 120.106 120.570 -0.057 0.000 2.179 28 I HA -0.217 3.953 4.170 0.000 0.000 0.242 28 I C 2.333 178.495 176.117 0.076 0.000 1.088 28 I CA 1.186 62.443 61.300 -0.071 0.000 1.357 28 I CB -0.349 37.450 38.000 -0.335 0.000 1.051 28 I HN 0.143 nan 8.210 nan 0.000 0.409 29 V N 0.338 120.283 119.914 0.051 0.000 2.392 29 V HA -0.277 3.843 4.120 0.000 0.000 0.249 29 V C 2.411 178.611 176.094 0.178 0.000 1.059 29 V CA 1.579 63.967 62.300 0.146 0.000 1.051 29 V CB -0.671 31.201 31.823 0.081 0.000 0.658 29 V HN 0.465 nan 8.190 nan 0.000 0.455 30 Q N -1.044 118.818 119.800 0.104 0.000 2.364 30 Q HA 0.005 4.345 4.340 0.000 0.000 0.207 30 Q C 2.072 178.128 176.000 0.092 0.000 0.970 30 Q CA 1.122 56.978 55.803 0.088 0.000 0.888 30 Q CB -0.284 28.485 28.738 0.052 0.000 0.951 30 Q HN 0.605 nan 8.270 nan 0.000 0.469 31 M N -0.909 118.744 119.600 0.088 0.000 2.394 31 M HA -0.071 4.410 4.480 0.000 0.000 0.264 31 M C -0.033 176.241 176.300 -0.045 0.000 1.073 31 M CA 0.578 55.894 55.300 0.026 0.000 1.111 31 M CB 0.068 32.663 32.600 -0.008 0.000 1.401 31 M HN 0.005 nan 8.290 nan 0.000 0.448 32 Y N 0.235 120.558 120.300 0.038 0.000 2.307 32 Y HA 0.403 4.953 4.550 0.000 0.000 0.324 32 Y C 0.720 176.639 175.900 0.032 0.000 1.238 32 Y CA -1.100 57.011 58.100 0.017 0.000 1.280 32 Y CB 0.539 39.019 38.460 0.033 0.000 1.248 32 Y HN 0.042 nan 8.280 nan 0.000 0.508 33 A N 1.874 124.811 122.820 0.196 0.000 2.406 33 A HA 0.022 4.342 4.320 0.000 0.000 0.243 33 A C 1.346 179.013 177.584 0.139 0.000 1.082 33 A CA 0.046 52.168 52.037 0.142 0.000 0.786 33 A CB -0.014 19.059 19.000 0.121 0.000 1.029 33 A HN 0.930 nan 8.150 nan 0.000 0.495 34 D N 0.675 121.134 120.400 0.099 0.000 2.221 34 D HA -0.201 4.439 4.640 0.000 0.000 0.204 34 D C 0.145 176.490 176.300 0.074 0.000 0.982 34 D CA 1.540 55.587 54.000 0.078 0.000 0.857 34 D CB -0.109 40.723 40.800 0.054 0.000 0.934 34 D HN 0.647 nan 8.370 nan 0.000 0.475 35 D N 0.305 120.753 120.400 0.081 0.000 2.593 35 D HA 0.305 4.945 4.640 0.000 0.000 0.241 35 D C 0.405 176.760 176.300 0.092 0.000 1.257 35 D CA -0.576 53.472 54.000 0.081 0.000 0.828 35 D CB -0.011 40.832 40.800 0.072 0.000 1.049 35 D HN 0.229 nan 8.370 nan 0.000 0.490 36 A N 0.770 123.648 122.820 0.096 0.000 2.386 36 A HA 0.522 4.842 4.320 0.000 0.000 0.246 36 A C 0.699 178.293 177.584 0.017 0.000 1.089 36 A CA 0.081 52.177 52.037 0.099 0.000 0.790 36 A CB 0.140 19.281 19.000 0.234 0.000 1.042 36 A HN 0.384 nan 8.150 nan 0.000 0.497 37 T N -2.033 112.511 114.554 -0.016 0.000 2.887 37 T HA 0.648 4.998 4.350 0.000 0.000 0.288 37 T C -0.768 173.855 174.700 -0.128 0.000 1.021 37 T CA -0.705 61.298 62.100 -0.162 0.000 1.000 37 T CB 1.365 70.106 68.868 -0.211 0.000 1.034 37 T HN 0.707 nan 8.240 nan 0.000 0.467 38 V N 1.925 121.696 119.914 -0.239 0.000 2.638 38 V HA 0.512 4.632 4.120 0.000 0.000 0.306 38 V C -0.640 175.299 176.094 -0.258 0.000 1.052 38 V CA -0.782 61.396 62.300 -0.203 0.000 0.885 38 V CB 1.857 33.489 31.823 -0.319 0.000 0.999 38 V HN 1.027 nan 8.190 nan 0.000 0.424 39 E N 3.187 123.307 120.200 -0.134 0.000 2.186 39 E HA 0.507 4.857 4.350 0.000 0.000 0.255 39 E C -1.499 175.067 176.600 -0.055 0.000 0.881 39 E CA -0.404 55.920 56.400 -0.125 0.000 0.752 39 E CB 1.700 31.390 29.700 -0.016 0.000 1.176 39 E HN 0.618 nan 8.360 nan 0.000 0.421 40 D N 4.296 124.634 120.400 -0.102 0.000 2.470 40 D HA 0.177 4.817 4.640 0.000 0.000 0.233 40 D C -2.656 173.729 176.300 0.141 0.000 1.372 40 D CA -1.824 52.243 54.000 0.113 0.000 0.994 40 D CB 1.548 42.496 40.800 0.248 0.000 1.377 40 D HN 0.125 nan 8.370 nan 0.000 0.586 41 P HA 0.244 nan 4.420 nan 0.000 0.277 41 P C -0.009 177.119 177.300 -0.287 0.000 1.240 41 P CA -0.590 62.284 63.100 -0.376 0.000 0.798 41 P CB 0.609 31.601 31.700 -1.180 0.000 0.979 42 F N 1.644 121.335 119.950 -0.432 0.000 2.608 42 F HA 0.300 4.827 4.527 -0.000 0.000 0.380 42 F C 1.426 176.989 175.800 -0.395 0.000 1.083 42 F CA 2.170 59.885 58.000 -0.474 0.000 1.266 42 F CB -0.175 38.284 39.000 -0.901 0.000 1.076 42 F HN 0.733 nan 8.300 nan 0.000 0.574 43 G N 3.587 111.810 108.800 -0.962 0.000 2.428 43 G HA2 -0.148 3.812 3.960 0.000 0.000 0.199 43 G HA3 -0.148 3.812 3.960 0.000 0.000 0.199 43 G C 0.011 174.641 174.900 -0.450 0.000 1.005 43 G CA -0.333 44.352 45.100 -0.693 0.000 0.671 43 G HN 0.611 nan 8.290 nan 0.000 0.485 44 Q N 1.025 120.598 119.800 -0.379 0.000 2.221 44 Q HA 0.510 4.850 4.340 0.000 0.000 0.242 44 Q C -2.422 173.434 176.000 -0.241 0.000 0.940 44 Q CA -1.637 54.010 55.803 -0.260 0.000 0.896 44 Q CB 0.817 29.429 28.738 -0.209 0.000 1.226 44 Q HN 0.194 nan 8.270 nan 0.000 0.463 45 P HA 0.058 nan 4.420 nan 0.000 0.266 45 P C -2.292 174.900 177.300 -0.180 0.000 1.195 45 P CA -0.564 62.448 63.100 -0.146 0.000 0.768 45 P CB -0.106 31.539 31.700 -0.093 0.000 0.838 46 P HA 0.196 nan 4.420 nan 0.000 0.278 46 P C -0.467 176.596 177.300 -0.395 0.000 1.238 46 P CA -0.136 62.777 63.100 -0.313 0.000 0.794 46 P CB 0.745 32.241 31.700 -0.340 0.000 0.955 47 I N -0.409 119.894 120.570 -0.446 0.000 2.577 47 I HA 0.533 4.703 4.170 0.000 0.000 0.305 47 I C -0.101 175.741 176.117 -0.459 0.000 0.986 47 I CA -0.870 60.230 61.300 -0.333 0.000 1.189 47 I CB 1.338 39.161 38.000 -0.296 0.000 1.355 47 I HN 0.318 nan 8.210 nan 0.000 0.476 48 H N 2.808 121.826 119.070 -0.086 0.000 2.600 48 H HA 0.603 5.159 4.556 0.000 0.000 0.357 48 H C 0.114 175.416 175.328 -0.044 0.000 1.106 48 H CA -0.191 55.822 56.048 -0.059 0.000 1.193 48 H CB 1.943 31.683 29.762 -0.037 0.000 1.594 48 H HN 1.168 nan 8.280 nan 0.000 0.526 49 G N 1.690 110.534 108.800 0.073 0.000 2.705 49 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 49 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 49 G C 0.582 175.490 174.900 0.015 0.000 1.285 49 G CA -0.442 44.687 45.100 0.049 0.000 0.800 49 G HN 0.728 nan 8.290 nan 0.000 0.611 50 R N 0.233 120.752 120.500 0.031 0.000 2.127 50 R HA -0.104 4.236 4.340 0.000 0.000 0.238 50 R C 2.476 178.801 176.300 0.041 0.000 1.134 50 R CA 1.880 58.000 56.100 0.033 0.000 0.975 50 R CB -0.107 30.228 30.300 0.058 0.000 0.865 50 R HN 0.782 nan 8.270 nan 0.000 0.447 51 E N 0.988 121.213 120.200 0.042 0.000 2.051 51 E HA -0.245 4.105 4.350 0.000 0.000 0.192 51 E C 1.888 178.521 176.600 0.056 0.000 0.991 51 E CA 1.283 57.712 56.400 0.047 0.000 0.799 51 E CB 0.113 29.836 29.700 0.040 0.000 0.748 51 E HN 0.369 nan 8.360 nan 0.000 0.449 52 Q N 0.088 119.914 119.800 0.044 0.000 2.124 52 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 52 Q C 2.345 178.382 176.000 0.062 0.000 0.977 52 Q CA 1.411 57.241 55.803 0.045 0.000 0.850 52 Q CB -0.039 28.711 28.738 0.020 0.000 0.901 52 Q HN 0.430 nan 8.270 nan 0.000 0.429 53 I N 0.390 120.977 120.570 0.029 0.000 2.252 53 I HA -0.255 3.915 4.170 0.000 0.000 0.245 53 I C 2.388 178.663 176.117 0.263 0.000 1.102 53 I CA 0.838 62.178 61.300 0.066 0.000 1.385 53 I CB -0.358 37.556 38.000 -0.143 0.000 1.064 53 I HN 0.156 nan 8.210 nan 0.000 0.414 54 A N 0.824 123.749 122.820 0.174 0.000 1.902 54 A HA -0.176 4.145 4.320 0.000 0.000 0.217 54 A C 2.550 180.246 177.584 0.186 0.000 1.181 54 A CA 1.874 54.022 52.037 0.185 0.000 0.623 54 A CB -0.840 18.225 19.000 0.107 0.000 0.818 54 A HN 0.424 nan 8.150 nan 0.000 0.443 55 A N -1.273 121.636 122.820 0.148 0.000 1.933 55 A HA -0.047 4.273 4.320 0.000 0.000 0.218 55 A C 2.033 179.703 177.584 0.144 0.000 1.175 55 A CA 1.641 53.751 52.037 0.122 0.000 0.628 55 A CB -0.698 18.362 19.000 0.100 0.000 0.814 55 A HN 0.668 nan 8.150 nan 0.000 0.444 56 F N -0.656 119.301 119.950 0.012 0.000 2.075 56 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 56 F C 2.096 177.847 175.800 -0.083 0.000 1.113 56 F CA 1.706 59.667 58.000 -0.065 0.000 1.218 56 F CB -0.561 38.348 39.000 -0.151 0.000 0.984 56 F HN 0.308 nan 8.300 nan 0.000 0.472 57 Y N 0.189 120.497 120.300 0.014 0.000 2.293 57 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 57 Y C 2.575 178.421 175.900 -0.090 0.000 1.137 57 Y CA 1.485 59.538 58.100 -0.078 0.000 1.202 57 Y CB -0.421 38.075 38.460 0.059 0.000 0.990 57 Y HN -0.043 nan 8.280 nan 0.000 0.537 58 R N -0.108 120.451 120.500 0.099 0.000 2.081 58 R HA -0.191 4.149 4.340 0.000 0.000 0.235 58 R C 2.107 178.398 176.300 -0.015 0.000 1.131 58 R CA 1.701 57.828 56.100 0.046 0.000 0.960 58 R CB -0.311 30.021 30.300 0.053 0.000 0.856 58 R HN 0.467 nan 8.270 nan 0.000 0.436 59 Q N -0.846 118.916 119.800 -0.062 0.000 2.172 59 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 59 Q C 2.113 178.028 176.000 -0.142 0.000 0.964 59 Q CA 1.244 56.995 55.803 -0.087 0.000 0.855 59 Q CB 0.078 28.765 28.738 -0.085 0.000 0.918 59 Q HN 0.475 nan 8.270 nan 0.000 0.444 60 G N 0.201 108.850 108.800 -0.253 0.000 2.453 60 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 60 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 60 G C 1.213 176.042 174.900 -0.117 0.000 1.147 60 G CA 0.226 45.173 45.100 -0.255 0.000 0.802 60 G HN 0.168 nan 8.290 nan 0.000 0.535 61 L N 0.377 121.565 121.223 -0.058 0.000 2.731 61 L HA 0.280 4.620 4.340 0.000 0.000 0.240 61 L C 2.742 179.608 176.870 -0.006 0.000 1.120 61 L CA 0.311 55.144 54.840 -0.011 0.000 0.913 61 L CB 0.215 42.294 42.059 0.034 0.000 1.213 61 L HN 0.209 nan 8.230 nan 0.000 0.515 62 G N 1.239 110.033 108.800 -0.010 0.000 2.547 62 G HA2 -0.304 3.657 3.960 0.000 0.000 0.221 62 G HA3 -0.304 3.657 3.960 0.000 0.000 0.221 62 G C 1.525 176.422 174.900 -0.004 0.000 1.140 62 G CA 1.146 46.244 45.100 -0.003 0.000 0.760 62 G HN 0.454 nan 8.290 nan 0.000 0.583 63 G N 0.106 108.901 108.800 -0.008 0.000 2.545 63 G HA2 0.202 4.163 3.960 0.000 0.000 0.217 63 G HA3 0.202 4.163 3.960 0.000 0.000 0.217 63 G C 1.446 176.343 174.900 -0.005 0.000 1.218 63 G CA 1.953 47.050 45.100 -0.006 0.000 0.787 63 G HN 1.710 nan 8.290 nan 0.000 0.571 64 G N -1.637 107.160 108.800 -0.006 0.000 2.205 64 G HA2 -0.151 3.809 3.960 0.000 0.000 0.180 64 G HA3 -0.151 3.809 3.960 0.000 0.000 0.180 64 G C 0.940 175.837 174.900 -0.005 0.000 1.004 64 G CA 0.624 45.721 45.100 -0.006 0.000 0.670 64 G HN 0.421 nan 8.290 nan 0.000 0.496 65 K N 0.658 121.056 120.400 -0.004 0.000 2.397 65 K HA 0.415 4.735 4.320 0.000 0.000 0.202 65 K C 0.568 177.167 176.600 -0.001 0.000 1.022 65 K CA 0.059 56.345 56.287 -0.002 0.000 1.141 65 K CB 1.253 33.754 32.500 0.001 0.000 0.857 65 K HN 0.316 nan 8.250 nan 0.000 0.514 66 V N 3.013 122.924 119.914 -0.005 0.000 2.407 66 V HA 0.266 4.386 4.120 0.000 0.000 0.278 66 V C 0.317 176.410 176.094 -0.002 0.000 1.037 66 V CA -0.647 61.650 62.300 -0.005 0.000 0.900 66 V CB 1.286 33.103 31.823 -0.010 0.000 0.983 66 V HN 0.083 nan 8.190 nan 0.000 0.459 67 R N 3.079 123.581 120.500 0.004 0.000 2.778 67 R HA 0.912 5.252 4.340 0.000 0.000 0.277 67 R C -0.589 175.728 176.300 0.028 0.000 0.977 67 R CA -0.663 55.441 56.100 0.008 0.000 0.950 67 R CB 2.115 32.420 30.300 0.009 0.000 1.165 67 R HN 0.782 nan 8.270 nan 0.000 0.474 68 A N 0.753 123.591 122.820 0.030 0.000 2.520 68 A HA 0.703 5.023 4.320 0.000 0.000 0.298 68 A C -0.911 176.709 177.584 0.060 0.000 1.051 68 A CA -0.727 51.357 52.037 0.078 0.000 0.690 68 A CB 1.108 20.149 19.000 0.067 0.000 1.281 68 A HN 0.949 nan 8.150 nan 0.000 0.402 69 C N 0.936 120.307 119.300 0.119 0.000 3.090 69 C HA 0.738 5.198 4.460 0.000 0.000 0.347 69 C C -0.613 174.467 174.990 0.151 0.000 1.147 69 C CA -0.964 58.106 59.018 0.088 0.000 1.305 69 C CB -0.255 27.521 27.740 0.059 0.000 1.692 69 C HN 0.974 nan 8.230 nan 0.000 0.506 70 L N 2.822 124.110 121.223 0.110 0.000 2.485 70 L HA 0.336 4.676 4.340 0.000 0.000 0.275 70 L C 1.602 178.543 176.870 0.117 0.000 1.207 70 L CA 0.858 55.782 54.840 0.141 0.000 0.855 70 L CB 1.350 43.459 42.059 0.083 0.000 1.114 70 L HN 1.042 nan 8.230 nan 0.000 0.485 71 T N -1.792 112.838 114.554 0.127 0.000 3.132 71 T HA 0.474 4.824 4.350 0.000 0.000 0.274 71 T C 0.296 175.032 174.700 0.060 0.000 1.011 71 T CA 0.034 62.181 62.100 0.078 0.000 0.899 71 T CB 0.439 69.347 68.868 0.066 0.000 1.089 71 T HN 0.773 nan 8.240 nan 0.000 0.543 72 G N 1.790 110.630 108.800 0.067 0.000 2.466 72 G HA2 0.570 4.531 3.960 0.000 0.000 0.291 72 G HA3 0.570 4.531 3.960 0.000 0.000 0.291 72 G C -3.319 171.610 174.900 0.048 0.000 1.460 72 G CA -1.100 44.029 45.100 0.047 0.000 0.791 72 G HN 0.028 nan 8.290 nan 0.000 0.505 73 P HA 0.356 nan 4.420 nan 0.000 0.272 73 P C -0.024 177.293 177.300 0.028 0.000 1.230 73 P CA -0.203 62.911 63.100 0.024 0.000 0.788 73 P CB 1.329 33.035 31.700 0.010 0.000 0.949 74 V N 3.359 123.286 119.914 0.022 0.000 2.508 74 V HA 0.131 4.251 4.120 0.000 0.000 0.281 74 V C 0.985 177.079 176.094 0.001 0.000 1.041 74 V CA -0.005 62.309 62.300 0.023 0.000 1.016 74 V CB -0.081 31.752 31.823 0.016 0.000 0.984 74 V HN 0.478 nan 8.190 nan 0.000 0.478 75 R N 3.449 123.949 120.500 0.001 0.000 2.297 75 R HA 0.731 5.072 4.340 0.000 0.000 0.308 75 R C -0.140 176.141 176.300 -0.032 0.000 1.029 75 R CA 0.100 56.187 56.100 -0.022 0.000 0.929 75 R CB 1.365 31.651 30.300 -0.024 0.000 1.046 75 R HN 0.904 nan 8.270 nan 0.000 0.461 76 A N 1.429 124.210 122.820 -0.064 0.000 2.435 76 A HA 0.642 4.963 4.320 0.000 0.000 0.304 76 A C -0.483 177.011 177.584 -0.151 0.000 1.064 76 A CA -0.671 51.317 52.037 -0.082 0.000 0.727 76 A CB 1.411 20.358 19.000 -0.088 0.000 1.284 76 A HN 0.765 nan 8.150 nan 0.000 0.415 77 S N 0.453 116.075 115.700 -0.130 0.000 0.000 77 S HA 0.482 4.952 4.470 0.000 0.000 0.000 77 S C 0.196 174.665 174.600 -0.218 0.000 0.000 77 S CA -0.474 57.619 58.200 -0.179 0.000 0.000 77 S CB 0.427 63.590 63.200 -0.061 0.000 0.000 77 S HN 0.674 nan 8.310 nan 0.000 0.000 78 H N 0.603 119.671 119.070 -0.003 0.000 2.551 78 H HA 0.235 4.791 4.556 0.000 0.000 0.271 78 H C 0.439 175.766 175.328 -0.002 0.000 0.984 78 H CA 0.460 56.504 56.048 -0.007 0.000 1.164 78 H CB -0.438 29.319 29.762 -0.008 0.000 1.437 78 H HN 0.841 nan 8.280 nan 0.000 0.550 79 N N -0.956 117.796 118.700 0.087 0.000 2.467 79 N HA 0.189 4.929 4.740 0.000 0.000 0.278 79 N C 0.715 176.260 175.510 0.059 0.000 1.306 79 N CA 0.156 53.245 53.050 0.065 0.000 0.905 79 N CB 0.918 39.436 38.487 0.053 0.000 1.236 79 N HN 0.052 nan 8.380 nan 0.000 0.509 80 G N 0.025 108.861 108.800 0.060 0.000 2.153 80 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 80 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 80 G C -0.029 174.978 174.900 0.179 0.000 0.994 80 G CA 0.230 45.389 45.100 0.097 0.000 0.698 80 G HN 0.507 nan 8.290 nan 0.000 0.521 81 C N -0.774 118.591 119.300 0.110 0.000 2.562 81 C HA 1.025 5.485 4.460 0.000 0.000 0.332 81 C C 0.820 175.862 174.990 0.087 0.000 1.201 81 C CA 0.164 59.252 59.018 0.116 0.000 1.803 81 C CB 1.476 29.247 27.740 0.050 0.000 2.328 81 C HN 1.234 nan 8.230 nan 0.000 0.500 82 G N -0.205 108.654 108.800 0.098 0.000 2.677 82 G HA2 0.824 4.784 3.960 0.000 0.000 0.291 82 G HA3 0.824 4.784 3.960 0.000 0.000 0.291 82 G C -1.929 173.000 174.900 0.047 0.000 1.435 82 G CA -0.063 45.075 45.100 0.062 0.000 0.826 82 G HN 1.241 nan 8.290 nan 0.000 0.491 83 A N 0.410 123.248 122.820 0.031 0.000 2.486 83 A HA 0.882 5.202 4.320 0.000 0.000 0.300 83 A C -0.419 177.202 177.584 0.061 0.000 1.048 83 A CA -0.502 51.555 52.037 0.034 0.000 0.696 83 A CB 1.503 20.493 19.000 -0.017 0.000 1.278 83 A HN 1.737 nan 8.150 nan 0.000 0.405 84 M N 1.686 121.358 119.600 0.120 0.000 2.433 84 M HA 0.761 5.241 4.480 0.000 0.000 0.290 84 M C -3.167 173.294 176.300 0.269 0.000 1.173 84 M CA -1.827 53.571 55.300 0.163 0.000 0.905 84 M CB 3.021 35.716 32.600 0.158 0.000 1.692 84 M HN 0.326 nan 8.290 nan 0.000 0.462 85 P HA 0.605 nan 4.420 nan 0.000 0.300 85 P C -1.797 175.692 177.300 0.316 0.000 1.326 85 P CA -0.181 63.033 63.100 0.191 0.000 0.844 85 P CB 0.927 32.679 31.700 0.086 0.000 0.992 86 F N 0.201 120.185 119.950 0.057 0.000 2.745 86 F HA 0.780 5.307 4.527 0.000 0.000 0.316 86 F C -1.206 174.612 175.800 0.029 0.000 1.155 86 F CA -1.477 56.552 58.000 0.048 0.000 0.937 86 F CB 1.837 40.880 39.000 0.071 0.000 1.361 86 F HN 0.251 nan 8.300 nan 0.000 0.472 87 R N 1.605 122.194 120.500 0.148 0.000 2.686 87 R HA 0.793 5.134 4.340 0.000 0.000 0.283 87 R C -1.956 174.403 176.300 0.099 0.000 0.978 87 R CA -0.896 55.205 56.100 0.002 0.000 0.897 87 R CB 2.353 32.658 30.300 0.008 0.000 1.192 87 R HN 0.979 nan 8.270 nan 0.000 0.457 88 V N -0.165 119.750 119.914 0.001 0.000 2.628 88 V HA 0.625 4.745 4.120 0.000 0.000 0.306 88 V C -0.778 175.301 176.094 -0.025 0.000 1.045 88 V CA -0.780 61.537 62.300 0.028 0.000 0.905 88 V CB 1.818 33.648 31.823 0.011 0.000 0.997 88 V HN 0.853 nan 8.190 nan 0.000 0.436 89 E N 6.271 126.468 120.200 -0.004 0.000 2.187 89 E HA 0.738 5.088 4.350 0.000 0.000 0.268 89 E C -0.512 176.085 176.600 -0.004 0.000 0.896 89 E CA -0.783 55.613 56.400 -0.006 0.000 0.766 89 E CB 2.176 31.879 29.700 0.006 0.000 1.142 89 E HN 0.853 nan 8.360 nan 0.000 0.408 90 M N -0.496 119.106 119.600 0.003 0.000 3.744 90 M HA 0.528 5.008 4.480 0.000 0.000 0.367 90 M C -1.340 174.989 176.300 0.048 0.000 1.682 90 M CA -0.888 54.422 55.300 0.016 0.000 0.802 90 M CB 0.424 33.025 32.600 0.002 0.000 2.399 90 M HN 0.179 nan 8.290 nan 0.000 0.449 91 V N 1.195 121.150 119.914 0.067 0.000 2.495 91 V HA 0.561 4.681 4.120 0.000 0.000 0.298 91 V C -1.438 174.768 176.094 0.187 0.000 1.031 91 V CA -0.264 62.091 62.300 0.092 0.000 0.871 91 V CB 1.916 33.764 31.823 0.042 0.000 0.988 91 V HN 0.770 nan 8.190 nan 0.000 0.432 92 W N 6.430 127.721 121.300 -0.015 0.000 2.647 92 W HA 0.361 5.021 4.660 -0.000 0.000 0.328 92 W C 0.246 176.763 176.519 -0.002 0.000 1.018 92 W CA -0.739 56.601 57.345 -0.008 0.000 1.245 92 W CB 1.324 30.780 29.460 -0.006 0.000 1.356 92 W HN 0.857 nan 8.180 nan 0.000 0.443 93 N N 4.084 122.319 118.700 -0.776 0.000 2.740 93 N HA -0.214 4.526 4.740 0.000 0.000 0.248 93 N C 0.538 175.851 175.510 -0.328 0.000 1.062 93 N CA 2.307 54.920 53.050 -0.729 0.000 0.704 93 N CB -1.220 36.653 38.487 -1.023 0.000 0.968 93 N HN 1.175 nan 8.380 nan 0.000 0.547 94 G N -0.690 107.994 108.800 -0.194 0.000 2.249 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 94 G C -0.286 174.576 174.900 -0.063 0.000 1.036 94 G CA 0.787 45.826 45.100 -0.102 0.000 0.824 94 G HN 0.922 nan 8.290 nan 0.000 0.504 95 Q N -0.831 118.948 119.800 -0.035 0.000 2.320 95 Q HA 0.514 4.854 4.340 0.000 0.000 0.272 95 Q C -2.962 173.075 176.000 0.061 0.000 1.023 95 Q CA -2.159 53.651 55.803 0.011 0.000 0.855 95 Q CB 2.368 31.112 28.738 0.011 0.000 1.367 95 Q HN 0.059 nan 8.270 nan 0.000 0.406 96 P HA -0.032 nan 4.420 nan 0.000 0.261 96 P C -0.791 176.556 177.300 0.078 0.000 1.183 96 P CA 0.149 63.282 63.100 0.055 0.000 0.761 96 P CB 0.127 31.848 31.700 0.034 0.000 0.785 97 C N 1.921 121.270 119.300 0.082 0.000 3.044 97 C HA 0.963 5.423 4.460 0.000 0.000 0.315 97 C C -0.654 174.347 174.990 0.017 0.000 1.320 97 C CA -1.084 57.978 59.018 0.074 0.000 1.582 97 C CB 1.329 29.149 27.740 0.132 0.000 2.039 97 C HN 0.607 nan 8.230 nan 0.000 0.466 98 A N 0.725 123.536 122.820 -0.015 0.000 2.449 98 A HA 0.855 5.176 4.320 0.000 0.000 0.302 98 A C -1.555 175.974 177.584 -0.091 0.000 1.048 98 A CA -0.394 51.617 52.037 -0.044 0.000 0.708 98 A CB 1.495 20.480 19.000 -0.026 0.000 1.274 98 A HN 1.665 nan 8.150 nan 0.000 0.410 99 L N 1.643 122.785 121.223 -0.135 0.000 2.409 99 L HA 0.562 4.902 4.340 0.000 0.000 0.272 99 L C -1.498 175.245 176.870 -0.212 0.000 0.980 99 L CA -0.230 54.490 54.840 -0.200 0.000 0.826 99 L CB 1.905 43.755 42.059 -0.349 0.000 1.268 99 L HN 0.645 nan 8.230 nan 0.000 0.407 100 D N 4.466 124.770 120.400 -0.160 0.000 2.225 100 D HA 0.541 5.181 4.640 0.000 0.000 0.248 100 D C -0.644 175.523 176.300 -0.222 0.000 1.096 100 D CA 0.102 53.996 54.000 -0.176 0.000 0.863 100 D CB 2.207 42.956 40.800 -0.085 0.000 1.156 100 D HN 0.301 nan 8.370 nan 0.000 0.450 101 V N 2.528 122.171 119.914 -0.451 0.000 3.007 101 V HA 0.516 4.636 4.120 0.000 0.000 0.311 101 V C -0.083 175.765 176.094 -0.411 0.000 1.120 101 V CA -0.848 61.169 62.300 -0.471 0.000 0.980 101 V CB 2.636 33.910 31.823 -0.915 0.000 1.033 101 V HN 0.393 nan 8.190 nan 0.000 0.429 102 I N 1.937 122.495 120.570 -0.020 0.000 2.478 102 I HA 0.452 4.622 4.170 0.000 0.000 0.287 102 I C -1.393 174.923 176.117 0.332 0.000 1.042 102 I CA -0.362 61.024 61.300 0.142 0.000 1.067 102 I CB 2.103 40.138 38.000 0.058 0.000 1.233 102 I HN 0.566 nan 8.210 nan 0.000 0.431 103 D N 5.490 126.162 120.400 0.452 0.000 2.168 103 D HA 0.466 5.106 4.640 0.000 0.000 0.246 103 D C -0.676 175.743 176.300 0.200 0.000 1.050 103 D CA -0.100 54.126 54.000 0.377 0.000 0.857 103 D CB 2.622 43.643 40.800 0.369 0.000 1.169 103 D HN -0.003 nan 8.370 nan 0.000 0.453 104 V N 3.600 123.608 119.914 0.156 0.000 2.417 104 V HA 0.491 4.612 4.120 0.000 0.000 0.291 104 V C 0.009 176.110 176.094 0.012 0.000 1.024 104 V CA -0.503 61.836 62.300 0.065 0.000 0.861 104 V CB 1.287 33.141 31.823 0.051 0.000 0.985 104 V HN 0.441 nan 8.190 nan 0.000 0.436 105 M N 4.829 124.409 119.600 -0.033 0.000 2.530 105 M HA 0.610 5.090 4.480 0.000 0.000 0.307 105 M C -0.593 175.626 176.300 -0.136 0.000 1.161 105 M CA -0.567 54.634 55.300 -0.165 0.000 0.903 105 M CB 2.918 35.315 32.600 -0.339 0.000 1.711 105 M HN 0.547 nan 8.290 nan 0.000 0.451 106 R N 1.908 122.274 120.500 -0.224 0.000 2.437 106 R HA 0.645 4.986 4.340 0.000 0.000 0.310 106 R C -1.946 174.197 176.300 -0.261 0.000 0.955 106 R CA -0.333 55.703 56.100 -0.106 0.000 0.851 106 R CB 1.194 31.468 30.300 -0.043 0.000 1.161 106 R HN 0.532 nan 8.270 nan 0.000 0.446 107 F N 2.375 122.305 119.950 -0.035 0.000 2.425 107 F HA 0.231 4.759 4.527 0.000 0.000 0.331 107 F C 0.690 176.478 175.800 -0.020 0.000 1.085 107 F CA -0.323 57.656 58.000 -0.035 0.000 1.028 107 F CB 1.215 40.188 39.000 -0.044 0.000 1.177 107 F HN 0.621 nan 8.300 nan 0.000 0.487 108 D N -0.159 120.332 120.400 0.152 0.000 2.506 108 D HA 0.133 4.774 4.640 0.000 0.000 0.272 108 D C 0.339 176.654 176.300 0.025 0.000 1.214 108 D CA -0.487 53.554 54.000 0.070 0.000 1.067 108 D CB 0.252 41.090 40.800 0.063 0.000 1.117 108 D HN 0.628 nan 8.370 nan 0.000 0.578 109 E N -1.543 118.588 120.200 -0.115 0.000 2.515 109 E HA -0.127 4.223 4.350 0.000 0.000 0.201 109 E C 0.499 176.928 176.600 -0.284 0.000 1.071 109 E CA 0.600 56.868 56.400 -0.220 0.000 0.880 109 E CB -0.152 29.361 29.700 -0.312 0.000 0.828 109 E HN 0.406 nan 8.360 nan 0.000 0.540 110 H N -0.880 118.224 119.070 0.058 0.000 2.672 110 H HA 0.199 4.755 4.556 0.000 0.000 0.277 110 H C 1.289 176.655 175.328 0.063 0.000 1.074 110 H CA 0.559 56.638 56.048 0.051 0.000 1.173 110 H CB 1.165 30.956 29.762 0.049 0.000 1.558 110 H HN 0.283 nan 8.280 nan 0.000 0.539 111 G N 1.765 110.661 108.800 0.159 0.000 2.143 111 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 111 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 111 G C 0.286 175.354 174.900 0.280 0.000 0.991 111 G CA -0.062 45.131 45.100 0.156 0.000 0.689 111 G HN 0.321 nan 8.290 nan 0.000 0.522 112 R N -0.691 119.968 120.500 0.266 0.000 2.598 112 R HA 0.626 4.966 4.340 0.000 0.000 0.279 112 R C 0.507 176.832 176.300 0.041 0.000 0.984 112 R CA -1.037 55.175 56.100 0.186 0.000 0.999 112 R CB 1.218 31.598 30.300 0.133 0.000 1.114 112 R HN 0.225 nan 8.270 nan 0.000 0.493 113 I N 2.565 122.985 120.570 -0.249 0.000 2.505 113 I HA -0.082 4.089 4.170 0.000 0.000 0.287 113 I C 1.352 177.341 176.117 -0.212 0.000 1.104 113 I CA 0.279 61.208 61.300 -0.619 0.000 1.387 113 I CB 0.931 38.349 38.000 -0.969 0.000 1.404 113 I HN 0.560 nan 8.210 nan 0.000 0.528 114 Q N 4.438 124.130 119.800 -0.179 0.000 2.165 114 Q HA 0.016 4.356 4.340 0.000 0.000 0.197 114 Q C 0.405 176.407 176.000 0.003 0.000 0.952 114 Q CA 0.988 56.776 55.803 -0.026 0.000 0.848 114 Q CB 0.495 29.225 28.738 -0.013 0.000 0.931 114 Q HN 0.817 nan 8.270 nan 0.000 0.470 115 T N -1.951 112.566 114.554 -0.061 0.000 2.933 115 T HA 0.605 4.955 4.350 0.000 0.000 0.305 115 T C -0.696 173.981 174.700 -0.039 0.000 1.092 115 T CA -0.866 61.226 62.100 -0.013 0.000 1.008 115 T CB 1.486 70.349 68.868 -0.008 0.000 1.102 115 T HN 0.095 nan 8.240 nan 0.000 0.469 116 M N 2.440 122.069 119.600 0.048 0.000 2.393 116 M HA 0.463 4.943 4.480 0.000 0.000 0.299 116 M C -1.925 174.423 176.300 0.079 0.000 1.103 116 M CA -0.376 54.957 55.300 0.055 0.000 0.910 116 M CB 2.180 34.883 32.600 0.171 0.000 1.659 116 M HN 0.958 nan 8.290 nan 0.000 0.445 117 Q N 2.817 122.676 119.800 0.098 0.000 2.292 117 Q HA 0.715 5.055 4.340 0.000 0.000 0.270 117 Q C -1.115 174.997 176.000 0.187 0.000 1.024 117 Q CA -0.634 55.237 55.803 0.112 0.000 0.768 117 Q CB 2.368 31.127 28.738 0.034 0.000 1.250 117 Q HN 0.781 nan 8.270 nan 0.000 0.447 118 A N 2.902 125.848 122.820 0.208 0.000 2.256 118 A HA 0.536 4.856 4.320 0.000 0.000 0.317 118 A C -1.417 176.339 177.584 0.287 0.000 1.318 118 A CA -0.361 51.896 52.037 0.367 0.000 0.894 118 A CB 0.152 19.458 19.000 0.510 0.000 1.165 118 A HN 0.628 nan 8.150 nan 0.000 0.525 119 Y N 4.096 124.535 120.300 0.232 0.000 2.404 119 Y HA 0.504 5.054 4.550 -0.000 0.000 0.344 119 Y C 0.321 176.374 175.900 0.255 0.000 0.995 119 Y CA 0.251 58.445 58.100 0.156 0.000 1.201 119 Y CB 0.501 38.993 38.460 0.054 0.000 1.151 119 Y HN 0.756 nan 8.280 nan 0.000 0.517 120 W N 1.370 122.730 121.300 0.101 0.000 3.079 120 W HA 0.563 5.224 4.660 0.001 0.000 0.329 120 W C -1.723 174.799 176.519 0.005 0.000 1.181 120 W CA -0.768 56.594 57.345 0.028 0.000 1.160 120 W CB 0.645 30.090 29.460 -0.025 0.000 1.423 120 W HN 0.546 nan 8.180 nan 0.000 0.566 121 S N -0.738 115.094 115.700 0.220 0.000 2.724 121 S HA 0.241 4.711 4.470 0.000 0.000 0.278 121 S C 0.668 175.384 174.600 0.193 0.000 1.190 121 S CA 0.045 58.238 58.200 -0.011 0.000 0.860 121 S CB 1.595 64.732 63.200 -0.105 0.000 1.206 121 S HN 0.707 nan 8.310 nan 0.000 0.507 122 E N 1.064 121.299 120.200 0.058 0.000 2.267 122 E HA -0.132 4.218 4.350 0.000 0.000 0.197 122 E C 1.927 178.531 176.600 0.007 0.000 0.998 122 E CA 1.831 58.243 56.400 0.019 0.000 0.830 122 E CB -1.036 28.640 29.700 -0.041 0.000 0.751 122 E HN 0.986 nan 8.360 nan 0.000 0.491 123 V N -0.963 118.964 119.914 0.022 0.000 3.078 123 V HA -0.076 4.044 4.120 0.000 0.000 0.265 123 V C 0.927 177.035 176.094 0.022 0.000 1.122 123 V CA 1.695 64.004 62.300 0.016 0.000 1.141 123 V CB -1.073 30.761 31.823 0.018 0.000 0.735 123 V HN 0.066 nan 8.190 nan 0.000 0.498 124 N N 0.259 118.988 118.700 0.049 0.000 2.230 124 N HA 0.331 5.071 4.740 0.000 0.000 0.202 124 N C -0.144 175.356 175.510 -0.016 0.000 1.119 124 N CA -0.231 52.839 53.050 0.033 0.000 0.851 124 N CB 0.676 39.213 38.487 0.083 0.000 0.990 124 N HN 0.450 nan 8.380 nan 0.000 0.497 125 L N 0.912 122.111 121.223 -0.040 0.000 2.275 125 L HA 0.476 4.816 4.340 0.000 0.000 0.288 125 L C -0.610 176.208 176.870 -0.085 0.000 1.046 125 L CA -0.104 54.670 54.840 -0.111 0.000 0.805 125 L CB 1.148 43.079 42.059 -0.213 0.000 1.193 125 L HN -0.175 nan 8.230 nan 0.000 0.426 126 S N 3.194 118.857 115.700 -0.063 0.000 2.536 126 S HA 0.776 5.246 4.470 0.000 0.000 0.298 126 S C -0.429 174.178 174.600 0.011 0.000 1.083 126 S CA -0.624 57.563 58.200 -0.020 0.000 0.995 126 S CB 2.008 65.201 63.200 -0.011 0.000 1.058 126 S HN 0.435 nan 8.310 nan 0.000 0.488 127 V N 0.000 119.942 119.914 0.046 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.353 62.300 0.088 0.000 1.235 127 V CB 0.000 31.897 31.823 0.123 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556