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 1v8d_1_B DATA FIRST_RESID 40 DATA SEQUENCE MEGIRRAAQR AAEEFLQAFP MAPGSLFVLG GSTSEVLXXX XXTRPSLEAA DATA SEQUENCE HAVLEGLLPP LLERGVHVAV QACEHLNRAL VVERETARAF GKEEVAVFPH DATA SEQUENCE PKAGGAKATA AFLRFRDPVM VESLKAQAHG GMDIGGVLIG MHLRPVAVPL DATA SEQUENCE RLSVRKIGEA VLLAAKTRPK LVGGARAVYT REEMLKKLEE 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.322 176.300 0.037 0.000 1.140 40 M CA 0.000 55.321 55.300 0.035 0.000 0.988 40 M CB 0.000 32.628 32.600 0.046 0.000 1.302 41 E N 0.399 120.619 120.200 0.034 0.000 2.204 41 E HA -0.065 4.286 4.350 0.002 0.000 0.195 41 E C 1.470 178.084 176.600 0.022 0.000 0.990 41 E CA 1.667 58.086 56.400 0.031 0.000 0.821 41 E CB -0.060 29.656 29.700 0.027 0.000 0.750 41 E HN 0.637 nan 8.360 nan 0.000 0.477 42 G N 1.167 109.979 108.800 0.020 0.000 2.422 42 G HA2 -0.176 3.785 3.960 0.002 0.000 0.218 42 G HA3 -0.176 3.785 3.960 0.002 0.000 0.218 42 G C 1.762 176.671 174.900 0.016 0.000 1.140 42 G CA 0.527 45.637 45.100 0.017 0.000 0.775 42 G HN 0.259 nan 8.290 nan 0.000 0.545 43 I N -0.055 120.526 120.570 0.018 0.000 2.226 43 I HA -0.133 4.038 4.170 0.002 0.000 0.245 43 I C 2.830 178.953 176.117 0.011 0.000 1.100 43 I CA 1.108 62.419 61.300 0.017 0.000 1.374 43 I CB -0.203 37.810 38.000 0.021 0.000 1.057 43 I HN 0.121 nan 8.210 nan 0.000 0.413 44 R N 1.008 121.514 120.500 0.008 0.000 2.075 44 R HA -0.179 4.162 4.340 0.002 0.000 0.232 44 R C 2.525 178.822 176.300 -0.004 0.000 1.126 44 R CA 1.337 57.434 56.100 -0.006 0.000 0.963 44 R CB -0.176 30.118 30.300 -0.010 0.000 0.858 44 R HN 0.208 nan 8.270 nan 0.000 0.435 45 R N -0.023 120.480 120.500 0.004 0.000 2.081 45 R HA -0.107 4.234 4.340 0.002 0.000 0.235 45 R C 2.059 178.365 176.300 0.009 0.000 1.131 45 R CA 1.503 57.607 56.100 0.006 0.000 0.960 45 R CB -0.257 30.049 30.300 0.010 0.000 0.856 45 R HN 0.301 nan 8.270 nan 0.000 0.436 46 A N 0.798 123.625 122.820 0.013 0.000 1.877 46 A HA -0.101 4.220 4.320 0.002 0.000 0.216 46 A C 2.369 179.964 177.584 0.018 0.000 1.186 46 A CA 1.653 53.701 52.037 0.018 0.000 0.620 46 A CB -0.826 18.187 19.000 0.020 0.000 0.822 46 A HN 0.526 nan 8.150 nan 0.000 0.443 47 A N -0.430 122.395 122.820 0.009 0.000 1.892 47 A HA -0.278 4.043 4.320 0.002 0.000 0.218 47 A C 2.138 179.718 177.584 -0.008 0.000 1.188 47 A CA 1.904 53.941 52.037 0.000 0.000 0.631 47 A CB -0.727 18.263 19.000 -0.015 0.000 0.822 47 A HN 0.681 nan 8.150 nan 0.000 0.447 48 Q N -1.370 118.423 119.800 -0.012 0.000 2.084 48 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 48 Q C 2.348 178.351 176.000 0.005 0.000 0.978 48 Q CA 1.590 57.383 55.803 -0.015 0.000 0.844 48 Q CB -0.244 28.485 28.738 -0.015 0.000 0.898 48 Q HN 0.556 nan 8.270 nan 0.000 0.426 49 R N 1.342 121.852 120.500 0.016 0.000 2.091 49 R HA -0.129 4.212 4.340 0.002 0.000 0.238 49 R C 2.007 178.338 176.300 0.052 0.000 1.136 49 R CA 1.805 57.924 56.100 0.031 0.000 0.959 49 R CB -0.929 29.389 30.300 0.030 0.000 0.856 49 R HN 0.263 nan 8.270 nan 0.000 0.437 50 A N 0.249 123.102 122.820 0.056 0.000 1.883 50 A HA -0.097 4.224 4.320 0.002 0.000 0.217 50 A C 2.414 180.071 177.584 0.122 0.000 1.186 50 A CA 2.131 54.223 52.037 0.092 0.000 0.624 50 A CB -1.176 17.872 19.000 0.080 0.000 0.822 50 A HN 0.516 nan 8.150 nan 0.000 0.444 51 A N -0.428 122.421 122.820 0.048 0.000 1.898 51 A HA -0.102 4.219 4.320 0.002 0.000 0.216 51 A C 1.966 179.603 177.584 0.087 0.000 1.181 51 A CA 2.109 54.152 52.037 0.009 0.000 0.620 51 A CB -0.489 18.457 19.000 -0.090 0.000 0.819 51 A HN 0.563 nan 8.150 nan 0.000 0.442 52 E N 0.632 120.870 120.200 0.063 0.000 2.038 52 E HA -0.221 4.130 4.350 0.002 0.000 0.195 52 E C 1.826 178.491 176.600 0.108 0.000 1.000 52 E CA 2.147 58.587 56.400 0.068 0.000 0.803 52 E CB -0.397 29.328 29.700 0.042 0.000 0.750 52 E HN 0.702 nan 8.360 nan 0.000 0.448 53 E N -0.801 119.472 120.200 0.122 0.000 2.051 53 E HA -0.154 4.197 4.350 0.002 0.000 0.192 53 E C 2.005 178.711 176.600 0.177 0.000 0.991 53 E CA 1.031 57.505 56.400 0.124 0.000 0.799 53 E CB -0.390 29.375 29.700 0.107 0.000 0.748 53 E HN 0.342 nan 8.360 nan 0.000 0.449 54 F N 1.324 121.326 119.950 0.088 0.000 2.091 54 F HA -0.236 4.292 4.527 0.001 0.000 0.299 54 F C 1.900 177.799 175.800 0.164 0.000 1.103 54 F CA 1.421 59.506 58.000 0.141 0.000 1.228 54 F CB 0.025 39.128 39.000 0.172 0.000 0.984 54 F HN -0.070 nan 8.300 nan 0.000 0.477 55 L N -0.444 121.032 121.223 0.423 0.000 2.492 55 L HA -0.084 4.257 4.340 0.002 0.000 0.223 55 L C 2.273 179.223 176.870 0.132 0.000 1.132 55 L CA 0.532 55.540 54.840 0.279 0.000 0.850 55 L CB -0.569 41.602 42.059 0.186 0.000 0.966 55 L HN 0.244 nan 8.230 nan 0.000 0.454 56 Q N -0.041 119.826 119.800 0.111 0.000 2.083 56 Q HA -0.101 4.240 4.340 0.002 0.000 0.198 56 Q C 2.310 178.342 176.000 0.055 0.000 0.969 56 Q CA 1.533 57.375 55.803 0.065 0.000 0.838 56 Q CB -0.046 28.726 28.738 0.057 0.000 0.900 56 Q HN 0.545 nan 8.270 nan 0.000 0.436 57 A N -0.750 122.098 122.820 0.047 0.000 2.169 57 A HA 0.005 4.326 4.320 0.002 0.000 0.212 57 A C 0.211 177.856 177.584 0.102 0.000 1.153 57 A CA 0.352 52.407 52.037 0.030 0.000 0.756 57 A CB 0.330 19.312 19.000 -0.029 0.000 0.813 57 A HN 0.357 nan 8.150 nan 0.000 0.471 58 F N 0.635 120.501 119.950 -0.140 0.000 3.228 58 F HA 0.349 4.877 4.527 0.001 0.000 0.390 58 F C -2.872 172.926 175.800 -0.002 0.000 1.235 58 F CA -2.937 54.987 58.000 -0.126 0.000 1.236 58 F CB 1.922 40.720 39.000 -0.335 0.000 1.855 58 F HN -0.087 nan 8.300 nan 0.000 0.647 59 P HA 0.106 nan 4.420 nan 0.000 0.244 59 P C -0.049 177.091 177.300 -0.266 0.000 1.769 59 P CA 0.019 63.045 63.100 -0.123 0.000 1.102 59 P CB 0.005 31.667 31.700 -0.063 0.000 1.937 60 M N 1.904 121.313 119.600 -0.319 0.000 2.255 60 M HA 0.081 4.562 4.480 0.002 0.000 0.356 60 M C 0.999 177.185 176.300 -0.190 0.000 1.338 60 M CA 0.517 55.612 55.300 -0.342 0.000 0.962 60 M CB 0.244 32.773 32.600 -0.118 0.000 1.877 60 M HN 0.269 nan 8.290 nan 0.000 0.463 61 A N 6.007 128.706 122.820 -0.202 0.000 2.287 61 A HA 0.637 4.958 4.320 0.002 0.000 0.273 61 A C -2.423 175.122 177.584 -0.066 0.000 1.091 61 A CA -1.538 50.427 52.037 -0.120 0.000 0.817 61 A CB -0.193 18.735 19.000 -0.121 0.000 1.069 61 A HN 0.470 nan 8.150 nan 0.000 0.492 62 P HA 0.293 nan 4.420 nan 0.000 0.265 62 P C 0.911 178.235 177.300 0.040 0.000 1.193 62 P CA 1.931 65.026 63.100 -0.009 0.000 0.765 62 P CB 0.726 32.415 31.700 -0.019 0.000 0.823 63 G N 1.672 110.551 108.800 0.132 0.000 2.213 63 G HA2 -0.236 3.725 3.960 0.002 0.000 0.236 63 G HA3 -0.236 3.725 3.960 0.002 0.000 0.236 63 G C 0.462 175.588 174.900 0.376 0.000 0.991 63 G CA 0.271 45.532 45.100 0.269 0.000 0.629 63 G HN 0.770 nan 8.290 nan 0.000 0.517 64 S N -0.275 115.565 115.700 0.232 0.000 2.655 64 S HA 0.774 5.245 4.470 0.002 0.000 0.265 64 S C -0.222 174.634 174.600 0.428 0.000 1.240 64 S CA -0.114 58.198 58.200 0.186 0.000 0.986 64 S CB 2.231 65.311 63.200 -0.200 0.000 0.985 64 S HN 1.370 nan 8.310 nan 0.000 0.562 65 L N 1.077 122.586 121.223 0.477 0.000 2.356 65 L HA 0.710 5.051 4.340 0.002 0.000 0.277 65 L C -1.373 175.656 176.870 0.265 0.000 0.996 65 L CA -0.828 54.120 54.840 0.182 0.000 0.822 65 L CB 1.423 43.265 42.059 -0.361 0.000 1.256 65 L HN 0.793 nan 8.230 nan 0.000 0.413 66 F N 5.558 125.559 119.950 0.086 0.000 2.495 66 F HA 0.711 5.239 4.527 0.002 0.000 0.327 66 F C -1.195 174.616 175.800 0.018 0.000 1.103 66 F CA -0.688 57.359 58.000 0.078 0.000 0.949 66 F CB 1.761 40.781 39.000 0.033 0.000 1.142 66 F HN 0.324 nan 8.300 nan 0.000 0.457 67 V N 8.171 127.768 119.914 -0.528 0.000 2.495 67 V HA 0.661 4.782 4.120 0.002 0.000 0.298 67 V C -1.853 173.980 176.094 -0.435 0.000 1.031 67 V CA -0.697 61.419 62.300 -0.305 0.000 0.871 67 V CB 1.546 33.250 31.823 -0.199 0.000 0.988 67 V HN 0.791 nan 8.190 nan 0.000 0.432 68 L N 6.773 127.946 121.223 -0.084 0.000 2.322 68 L HA 1.019 5.360 4.340 0.002 0.000 0.281 68 L C 0.097 176.965 176.870 -0.004 0.000 1.014 68 L CA 0.390 55.244 54.840 0.024 0.000 0.815 68 L CB 1.475 43.663 42.059 0.213 0.000 1.247 68 L HN 0.802 nan 8.230 nan 0.000 0.421 69 G N 2.035 110.834 108.800 -0.001 0.000 2.612 69 G HA2 0.803 4.764 3.960 0.002 0.000 0.298 69 G HA3 0.803 4.764 3.960 0.002 0.000 0.298 69 G C -0.980 173.930 174.900 0.017 0.000 1.336 69 G CA -0.294 44.811 45.100 0.008 0.000 0.953 69 G HN 1.062 nan 8.290 nan 0.000 0.482 70 G N -1.289 107.520 108.800 0.015 0.000 2.368 70 G HA2 0.571 4.532 3.960 0.002 0.000 0.293 70 G HA3 0.571 4.532 3.960 0.002 0.000 0.293 70 G C -1.305 173.601 174.900 0.011 0.000 1.467 70 G CA 0.271 45.381 45.100 0.016 0.000 0.804 70 G HN 1.487 nan 8.290 nan 0.000 0.535 71 S N -0.945 114.761 115.700 0.010 0.000 2.605 71 S HA 0.553 5.024 4.470 0.002 0.000 0.308 71 S C 1.419 176.024 174.600 0.008 0.000 1.113 71 S CA 0.682 58.885 58.200 0.006 0.000 1.049 71 S CB 1.308 64.511 63.200 0.004 0.000 1.001 71 S HN 1.566 nan 8.310 nan 0.000 0.480 72 T N 1.979 116.538 114.554 0.008 0.000 2.867 72 T HA -0.086 4.265 4.350 0.002 0.000 0.268 72 T C 1.972 176.678 174.700 0.010 0.000 1.057 72 T CA 1.524 63.631 62.100 0.012 0.000 1.136 72 T CB -0.596 68.281 68.868 0.015 0.000 0.874 72 T HN 0.567 nan 8.240 nan 0.000 0.466 73 S N 1.132 116.836 115.700 0.005 0.000 2.359 73 S HA -0.188 4.283 4.470 0.002 0.000 0.224 73 S C 2.160 176.763 174.600 0.006 0.000 1.035 73 S CA 1.249 59.452 58.200 0.004 0.000 1.018 73 S CB -0.526 62.673 63.200 -0.001 0.000 0.876 73 S HN 0.466 nan 8.310 nan 0.000 0.448 74 E N 0.517 120.721 120.200 0.006 0.000 2.204 74 E HA -0.043 4.308 4.350 0.002 0.000 0.194 74 E C 2.149 178.755 176.600 0.010 0.000 0.989 74 E CA 0.687 57.092 56.400 0.008 0.000 0.824 74 E CB -0.384 29.321 29.700 0.008 0.000 0.756 74 E HN 0.450 nan 8.360 nan 0.000 0.477 75 V N 1.042 120.963 119.914 0.012 0.000 2.453 75 V HA -0.129 3.992 4.120 0.002 0.000 0.247 75 V C 1.708 177.810 176.094 0.014 0.000 1.048 75 V CA 0.863 63.172 62.300 0.015 0.000 1.049 75 V CB -0.221 31.613 31.823 0.017 0.000 0.672 75 V HN 0.102 nan 8.190 nan 0.000 0.457 83 R N 1.945 122.442 120.500 -0.005 0.000 2.295 83 R HA 0.644 4.985 4.340 0.002 0.000 0.324 83 R C -2.805 173.494 176.300 -0.002 0.000 0.968 83 R CA -1.816 54.282 56.100 -0.004 0.000 0.837 83 R CB 0.901 31.200 30.300 -0.002 0.000 1.133 83 R HN 0.145 nan 8.270 nan 0.000 0.450 84 P HA 0.020 nan 4.420 nan 0.000 0.270 84 P C -1.244 176.061 177.300 0.008 0.000 1.223 84 P CA -0.251 62.849 63.100 -0.000 0.000 0.785 84 P CB 0.987 32.684 31.700 -0.006 0.000 0.923 85 S N 1.121 116.829 115.700 0.013 0.000 2.779 85 S HA 0.273 4.744 4.470 0.002 0.000 0.293 85 S C 0.824 175.441 174.600 0.029 0.000 1.150 85 S CA -0.674 57.537 58.200 0.019 0.000 1.057 85 S CB -0.100 63.111 63.200 0.020 0.000 1.021 85 S HN 0.300 nan 8.310 nan 0.000 0.485 86 L N 3.230 124.472 121.223 0.031 0.000 2.131 86 L HA -0.074 4.267 4.340 0.002 0.000 0.210 86 L C 2.288 179.198 176.870 0.067 0.000 1.092 86 L CA 1.246 56.113 54.840 0.045 0.000 0.759 86 L CB -0.309 41.773 42.059 0.037 0.000 0.903 86 L HN 0.588 nan 8.230 nan 0.000 0.435 87 E N 0.287 120.517 120.200 0.050 0.000 2.058 87 E HA -0.217 4.134 4.350 0.002 0.000 0.194 87 E C 2.265 178.925 176.600 0.100 0.000 0.997 87 E CA 1.583 58.023 56.400 0.065 0.000 0.801 87 E CB -0.368 29.354 29.700 0.036 0.000 0.746 87 E HN 0.448 nan 8.360 nan 0.000 0.450 88 A N 0.634 123.493 122.820 0.066 0.000 1.930 88 A HA -0.029 4.292 4.320 0.002 0.000 0.217 88 A C 2.327 179.945 177.584 0.057 0.000 1.175 88 A CA 1.785 53.855 52.037 0.055 0.000 0.627 88 A CB -0.741 18.280 19.000 0.035 0.000 0.815 88 A HN 0.276 nan 8.150 nan 0.000 0.443 89 A N -0.634 122.222 122.820 0.061 0.000 1.877 89 A HA -0.174 4.147 4.320 0.002 0.000 0.216 89 A C 1.995 179.616 177.584 0.061 0.000 1.186 89 A CA 2.080 54.147 52.037 0.051 0.000 0.620 89 A CB -0.978 18.050 19.000 0.046 0.000 0.822 89 A HN 0.782 nan 8.150 nan 0.000 0.443 90 H N 0.147 119.226 119.070 0.016 0.000 2.319 90 H HA -0.080 4.477 4.556 0.002 0.000 0.297 90 H C 2.095 177.432 175.328 0.016 0.000 1.097 90 H CA 2.319 58.378 56.048 0.019 0.000 1.285 90 H CB -0.271 29.501 29.762 0.018 0.000 1.368 90 H HN 0.389 nan 8.280 nan 0.000 0.495 91 A N -0.075 122.739 122.820 -0.010 0.000 1.902 91 A HA -0.099 4.222 4.320 0.002 0.000 0.217 91 A C 2.724 180.261 177.584 -0.079 0.000 1.181 91 A CA 1.641 53.642 52.037 -0.059 0.000 0.623 91 A CB -0.876 18.147 19.000 0.039 0.000 0.818 91 A HN 0.347 nan 8.150 nan 0.000 0.443 92 V N 0.252 120.143 119.914 -0.039 0.000 2.307 92 V HA -0.243 3.878 4.120 0.002 0.000 0.245 92 V C 2.558 178.619 176.094 -0.054 0.000 1.045 92 V CA 1.957 64.239 62.300 -0.029 0.000 1.024 92 V CB -0.790 31.033 31.823 -0.001 0.000 0.651 92 V HN 0.575 nan 8.190 nan 0.000 0.449 93 L N -0.534 120.650 121.223 -0.065 0.000 2.131 93 L HA -0.127 4.214 4.340 0.002 0.000 0.210 93 L C 2.668 179.473 176.870 -0.109 0.000 1.092 93 L CA 1.234 56.037 54.840 -0.062 0.000 0.759 93 L CB -0.656 41.388 42.059 -0.026 0.000 0.903 93 L HN 0.312 nan 8.230 nan 0.000 0.435 94 E N 0.391 120.470 120.200 -0.201 0.000 2.150 94 E HA -0.115 4.236 4.350 0.002 0.000 0.193 94 E C 2.183 178.710 176.600 -0.122 0.000 0.985 94 E CA 1.226 57.505 56.400 -0.201 0.000 0.814 94 E CB -0.151 29.345 29.700 -0.339 0.000 0.752 94 E HN 0.502 nan 8.360 nan 0.000 0.466 95 G N 0.424 109.161 108.800 -0.105 0.000 2.408 95 G HA2 -0.117 3.844 3.960 0.002 0.000 0.215 95 G HA3 -0.117 3.844 3.960 0.002 0.000 0.215 95 G C 1.692 176.539 174.900 -0.088 0.000 1.156 95 G CA 0.171 45.226 45.100 -0.075 0.000 0.793 95 G HN 0.140 nan 8.290 nan 0.000 0.535 96 L N -0.522 120.639 121.223 -0.104 0.000 2.145 96 L HA 0.163 4.504 4.340 0.002 0.000 0.201 96 L C 2.627 179.373 176.870 -0.207 0.000 1.075 96 L CA -0.060 54.680 54.840 -0.167 0.000 0.773 96 L CB -0.346 41.619 42.059 -0.156 0.000 0.936 96 L HN 0.064 nan 8.230 nan 0.000 0.451 97 L N 0.367 121.507 121.223 -0.138 0.000 2.017 97 L HA -0.088 4.253 4.340 0.002 0.000 0.208 97 L C -0.191 176.602 176.870 -0.129 0.000 1.073 97 L CA 2.160 56.924 54.840 -0.126 0.000 0.745 97 L CB -2.123 39.913 42.059 -0.040 0.000 0.894 97 L HN 0.085 nan 8.230 nan 0.000 0.432 98 P HA -0.132 nan 4.420 nan 0.000 0.216 98 P C -1.305 175.936 177.300 -0.098 0.000 1.153 98 P CA 1.796 64.842 63.100 -0.090 0.000 0.858 98 P CB -1.163 30.496 31.700 -0.068 0.000 0.789 99 P HA -0.087 nan 4.420 nan 0.000 0.219 99 P C 1.668 178.895 177.300 -0.122 0.000 1.150 99 P CA 1.222 64.263 63.100 -0.098 0.000 0.814 99 P CB -0.362 31.286 31.700 -0.087 0.000 0.787 100 L N -1.038 120.075 121.223 -0.184 0.000 2.023 100 L HA -0.107 4.234 4.340 0.002 0.000 0.205 100 L C 2.554 179.339 176.870 -0.142 0.000 1.073 100 L CA 1.031 55.750 54.840 -0.202 0.000 0.745 100 L CB -1.060 40.794 42.059 -0.342 0.000 0.900 100 L HN -0.099 nan 8.230 nan 0.000 0.435 101 L N 0.006 121.142 121.223 -0.144 0.000 2.083 101 L HA -0.182 4.159 4.340 0.002 0.000 0.209 101 L C 2.466 179.268 176.870 -0.114 0.000 1.083 101 L CA 1.687 56.444 54.840 -0.137 0.000 0.752 101 L CB -1.222 40.753 42.059 -0.141 0.000 0.899 101 L HN 0.379 nan 8.230 nan 0.000 0.433 102 E N -0.445 119.698 120.200 -0.095 0.000 2.409 102 E HA -0.156 4.195 4.350 0.002 0.000 0.198 102 E C 1.776 178.334 176.600 -0.070 0.000 1.024 102 E CA 0.361 56.715 56.400 -0.076 0.000 0.861 102 E CB 0.014 29.677 29.700 -0.062 0.000 0.788 102 E HN 0.473 nan 8.360 nan 0.000 0.521 103 R N -0.466 119.989 120.500 -0.075 0.000 2.334 103 R HA 0.078 4.419 4.340 0.002 0.000 0.216 103 R C 0.939 177.201 176.300 -0.064 0.000 0.905 103 R CA 0.442 56.505 56.100 -0.062 0.000 1.064 103 R CB 0.688 30.954 30.300 -0.056 0.000 1.046 103 R HN 0.172 nan 8.270 nan 0.000 0.508 104 G N 1.157 109.906 108.800 -0.085 0.000 2.147 104 G HA2 -0.241 3.720 3.960 0.002 0.000 0.244 104 G HA3 -0.241 3.720 3.960 0.002 0.000 0.244 104 G C 0.063 174.909 174.900 -0.089 0.000 1.005 104 G CA 0.041 45.080 45.100 -0.103 0.000 0.713 104 G HN 0.136 nan 8.290 nan 0.000 0.515 105 V N 2.168 122.044 119.914 -0.063 0.000 2.546 105 V HA 0.314 4.435 4.120 0.002 0.000 0.284 105 V C 0.927 177.021 176.094 -0.000 0.000 1.050 105 V CA -0.820 61.496 62.300 0.026 0.000 0.981 105 V CB 1.047 32.887 31.823 0.028 0.000 0.990 105 V HN 0.378 nan 8.190 nan 0.000 0.474 106 H N 2.894 122.021 119.070 0.095 0.000 2.582 106 H HA 0.428 4.986 4.556 0.003 0.000 0.345 106 H C -0.595 174.774 175.328 0.068 0.000 1.104 106 H CA -0.344 55.746 56.048 0.069 0.000 1.390 106 H CB 1.805 31.656 29.762 0.147 0.000 1.461 106 H HN 0.371 nan 8.280 nan 0.000 0.551 107 V N 1.854 121.855 119.914 0.145 0.000 2.555 107 V HA 0.530 4.651 4.120 0.002 0.000 0.302 107 V C 0.034 176.283 176.094 0.258 0.000 1.038 107 V CA -0.793 61.638 62.300 0.218 0.000 0.887 107 V CB 1.545 33.485 31.823 0.194 0.000 0.991 107 V HN 0.902 nan 8.190 nan 0.000 0.434 108 A N 4.001 126.947 122.820 0.210 0.000 2.355 108 A HA 0.889 5.210 4.320 0.002 0.000 0.317 108 A C -1.056 176.582 177.584 0.090 0.000 1.094 108 A CA -0.574 51.539 52.037 0.126 0.000 0.764 108 A CB 1.822 20.802 19.000 -0.033 0.000 1.230 108 A HN 0.673 nan 8.150 nan 0.000 0.448 109 V N 2.782 122.719 119.914 0.037 0.000 2.444 109 V HA 0.355 4.476 4.120 0.002 0.000 0.294 109 V C 0.079 176.134 176.094 -0.065 0.000 1.022 109 V CA -0.516 61.775 62.300 -0.016 0.000 0.850 109 V CB 1.428 33.212 31.823 -0.065 0.000 0.992 109 V HN 0.978 nan 8.190 nan 0.000 0.426 110 Q N 3.206 122.960 119.800 -0.076 0.000 2.286 110 Q HA 0.650 4.991 4.340 0.002 0.000 0.257 110 Q C 0.025 175.999 176.000 -0.043 0.000 0.941 110 Q CA -0.337 55.413 55.803 -0.088 0.000 0.912 110 Q CB 1.550 30.241 28.738 -0.078 0.000 1.192 110 Q HN 0.917 nan 8.270 nan 0.000 0.410 111 A N 2.702 125.498 122.820 -0.040 0.000 2.257 111 A HA 0.411 4.732 4.320 0.002 0.000 0.289 111 A C 0.270 177.848 177.584 -0.009 0.000 1.095 111 A CA -0.414 51.605 52.037 -0.030 0.000 0.836 111 A CB 0.045 19.022 19.000 -0.038 0.000 1.111 111 A HN 1.053 nan 8.150 nan 0.000 0.497 112 C N -0.260 119.035 119.300 -0.007 0.000 2.640 112 C HA 0.491 4.952 4.460 0.002 0.000 0.330 112 C C 1.530 176.533 174.990 0.022 0.000 1.416 112 C CA 0.453 59.477 59.018 0.009 0.000 2.396 112 C CB -0.329 27.414 27.740 0.005 0.000 2.330 112 C HN 0.955 nan 8.230 nan 0.000 0.704 113 E N -0.775 119.444 120.200 0.031 0.000 2.418 113 E HA -0.148 4.203 4.350 0.002 0.000 0.197 113 E C 1.566 178.180 176.600 0.024 0.000 1.026 113 E CA 1.819 58.233 56.400 0.025 0.000 0.862 113 E CB -0.941 28.771 29.700 0.021 0.000 0.799 113 E HN 0.917 nan 8.360 nan 0.000 0.518 114 H N 0.427 119.478 119.070 -0.033 0.000 2.491 114 H HA 0.141 4.698 4.556 0.002 0.000 0.290 114 H C 0.925 176.231 175.328 -0.037 0.000 1.050 114 H CA 1.214 57.240 56.048 -0.036 0.000 1.309 114 H CB 0.203 29.934 29.762 -0.052 0.000 1.392 114 H HN 0.193 nan 8.280 nan 0.000 0.554 115 L N 0.137 121.346 121.223 -0.024 0.000 2.965 115 L HA 0.153 4.494 4.340 0.002 0.000 0.254 115 L C -0.034 176.809 176.870 -0.045 0.000 1.220 115 L CA -0.123 54.685 54.840 -0.054 0.000 1.023 115 L CB 0.082 42.123 42.059 -0.031 0.000 1.355 115 L HN 0.264 nan 8.230 nan 0.000 0.545 116 N N 1.803 120.477 118.700 -0.043 0.000 2.735 116 N HA -0.234 4.507 4.740 0.002 0.000 0.248 116 N C 0.267 175.781 175.510 0.006 0.000 1.083 116 N CA 0.794 53.830 53.050 -0.024 0.000 0.703 116 N CB -1.001 37.467 38.487 -0.031 0.000 1.005 116 N HN 0.453 nan 8.380 nan 0.000 0.550 117 R N -3.185 117.324 120.500 0.015 0.000 3.770 117 R HA -0.217 4.124 4.340 0.002 0.000 0.305 117 R C 0.457 176.770 176.300 0.022 0.000 1.184 117 R CA 1.107 57.234 56.100 0.045 0.000 0.823 117 R CB -1.987 28.380 30.300 0.113 0.000 1.285 117 R HN 0.547 nan 8.270 nan 0.000 0.499 118 A N 0.570 123.386 122.820 -0.007 0.000 2.425 118 A HA 0.473 4.794 4.320 0.002 0.000 0.242 118 A C 0.258 177.813 177.584 -0.048 0.000 1.077 118 A CA 0.096 52.119 52.037 -0.023 0.000 0.781 118 A CB 0.328 19.313 19.000 -0.026 0.000 1.020 118 A HN 0.197 nan 8.150 nan 0.000 0.494 119 L N 1.113 122.298 121.223 -0.063 0.000 2.333 119 L HA 0.531 4.872 4.340 0.002 0.000 0.269 119 L C -0.272 176.590 176.870 -0.014 0.000 1.010 119 L CA -0.649 54.145 54.840 -0.076 0.000 0.818 119 L CB 1.837 43.803 42.059 -0.155 0.000 1.306 119 L HN 0.391 nan 8.230 nan 0.000 0.430 120 V N 2.408 122.319 119.914 -0.005 0.000 2.406 120 V HA 0.661 4.782 4.120 0.002 0.000 0.272 120 V C -0.099 176.080 176.094 0.140 0.000 1.043 120 V CA -0.510 61.809 62.300 0.032 0.000 0.915 120 V CB 1.253 33.004 31.823 -0.120 0.000 0.988 120 V HN 0.574 nan 8.190 nan 0.000 0.466 121 V N 1.323 121.379 119.914 0.236 0.000 3.114 121 V HA 0.668 4.789 4.120 0.002 0.000 0.308 121 V C -0.421 175.864 176.094 0.318 0.000 1.168 121 V CA -1.091 61.415 62.300 0.343 0.000 1.015 121 V CB 2.117 34.041 31.823 0.169 0.000 1.050 121 V HN 0.640 nan 8.190 nan 0.000 0.433 122 E N 1.188 121.496 120.200 0.180 0.000 2.398 122 E HA 0.131 4.482 4.350 0.002 0.000 0.263 122 E C 0.981 177.630 176.600 0.081 0.000 1.046 122 E CA 0.142 56.573 56.400 0.053 0.000 0.908 122 E CB 1.156 30.794 29.700 -0.104 0.000 0.963 122 E HN 0.781 nan 8.360 nan 0.000 0.431 123 R N 2.134 122.665 120.500 0.051 0.000 2.117 123 R HA -0.247 4.094 4.340 0.002 0.000 0.243 123 R C 1.658 177.998 176.300 0.066 0.000 1.143 123 R CA 1.938 58.068 56.100 0.051 0.000 0.968 123 R CB 0.045 30.362 30.300 0.029 0.000 0.863 123 R HN 0.334 nan 8.270 nan 0.000 0.444 124 E N -0.203 120.037 120.200 0.066 0.000 2.153 124 E HA -0.118 4.233 4.350 0.002 0.000 0.194 124 E C 1.598 178.298 176.600 0.165 0.000 0.988 124 E CA 1.983 58.439 56.400 0.093 0.000 0.811 124 E CB -0.288 29.460 29.700 0.080 0.000 0.746 124 E HN 0.341 nan 8.360 nan 0.000 0.466 125 T N -0.015 114.674 114.554 0.225 0.000 2.777 125 T HA -0.070 4.281 4.350 0.002 0.000 0.266 125 T C 1.774 176.611 174.700 0.228 0.000 1.040 125 T CA 1.478 63.760 62.100 0.302 0.000 1.141 125 T CB -0.444 68.606 68.868 0.304 0.000 0.868 125 T HN 0.336 nan 8.240 nan 0.000 0.444 126 A N 1.650 124.561 122.820 0.151 0.000 1.933 126 A HA -0.119 4.202 4.320 0.002 0.000 0.218 126 A C 2.299 179.946 177.584 0.105 0.000 1.175 126 A CA 1.594 53.702 52.037 0.118 0.000 0.628 126 A CB -0.527 18.522 19.000 0.081 0.000 0.814 126 A HN 0.379 nan 8.150 nan 0.000 0.444 127 R N -0.438 120.112 120.500 0.082 0.000 2.057 127 R HA -0.029 4.312 4.340 0.002 0.000 0.229 127 R C 2.319 178.622 176.300 0.005 0.000 1.136 127 R CA 1.341 57.467 56.100 0.042 0.000 0.952 127 R CB -0.438 29.882 30.300 0.033 0.000 0.848 127 R HN 0.405 nan 8.270 nan 0.000 0.430 128 A N -0.019 122.790 122.820 -0.019 0.000 2.019 128 A HA -0.119 4.202 4.320 0.002 0.000 0.219 128 A C 1.466 178.836 177.584 -0.357 0.000 1.164 128 A CA 1.110 53.020 52.037 -0.212 0.000 0.644 128 A CB -0.363 18.436 19.000 -0.335 0.000 0.805 128 A HN 0.402 nan 8.150 nan 0.000 0.449 129 F N -0.868 119.033 119.950 -0.081 0.000 2.664 129 F HA 0.373 4.900 4.527 0.001 0.000 0.303 129 F C 1.640 177.424 175.800 -0.027 0.000 1.092 129 F CA 0.370 58.334 58.000 -0.060 0.000 1.305 129 F CB 0.201 39.157 39.000 -0.072 0.000 1.054 129 F HN 0.303 nan 8.300 nan 0.000 0.565 130 G N 1.487 110.339 108.800 0.088 0.000 2.273 130 G HA2 -0.341 3.620 3.960 0.002 0.000 0.280 130 G HA3 -0.341 3.620 3.960 0.002 0.000 0.280 130 G C 0.195 175.139 174.900 0.073 0.000 1.047 130 G CA -0.102 45.034 45.100 0.059 0.000 0.869 130 G HN 0.261 nan 8.290 nan 0.000 0.502 131 K N 0.129 120.582 120.400 0.089 0.000 2.237 131 K HA 0.446 4.767 4.320 0.002 0.000 0.270 131 K C 0.581 177.209 176.600 0.046 0.000 1.015 131 K CA -0.252 56.077 56.287 0.069 0.000 0.949 131 K CB 0.760 33.303 32.500 0.073 0.000 0.976 131 K HN 0.382 nan 8.250 nan 0.000 0.472 132 E N 2.480 122.701 120.200 0.034 0.000 2.089 132 E HA -0.007 4.344 4.350 0.002 0.000 0.284 132 E C -0.874 175.738 176.600 0.019 0.000 1.023 132 E CA -0.338 56.077 56.400 0.024 0.000 0.819 132 E CB 0.709 30.420 29.700 0.019 0.000 1.076 132 E HN 0.489 nan 8.360 nan 0.000 0.396 133 E N 3.685 123.895 120.200 0.017 0.000 2.373 133 E HA 0.187 4.538 4.350 0.002 0.000 0.267 133 E C -0.563 176.037 176.600 -0.000 0.000 1.032 133 E CA -0.564 55.842 56.400 0.010 0.000 0.889 133 E CB 0.979 30.686 29.700 0.012 0.000 0.984 133 E HN 0.367 nan 8.360 nan 0.000 0.425 134 V N 0.125 120.031 119.914 -0.013 0.000 3.113 134 V HA 0.837 4.958 4.120 0.002 0.000 0.316 134 V C -0.568 175.499 176.094 -0.046 0.000 1.125 134 V CA -0.775 61.512 62.300 -0.022 0.000 1.026 134 V CB 1.543 33.353 31.823 -0.022 0.000 1.080 134 V HN 0.733 nan 8.190 nan 0.000 0.444 135 A N 1.572 124.366 122.820 -0.043 0.000 2.322 135 A HA 0.860 5.181 4.320 0.002 0.000 0.327 135 A C -0.561 176.982 177.584 -0.067 0.000 1.394 135 A CA -0.445 51.556 52.037 -0.061 0.000 0.921 135 A CB 0.467 19.464 19.000 -0.006 0.000 1.153 135 A HN 1.888 nan 8.150 nan 0.000 0.523 136 V N 2.891 122.704 119.914 -0.167 0.000 3.236 136 V HA 0.642 4.763 4.120 0.002 0.000 0.287 136 V C -2.173 173.745 176.094 -0.294 0.000 1.491 136 V CA -0.749 61.489 62.300 -0.104 0.000 1.037 136 V CB 2.098 33.887 31.823 -0.057 0.000 1.160 136 V HN 0.735 nan 8.190 nan 0.000 0.453 137 F N 5.346 125.216 119.950 -0.133 0.000 2.529 137 F HA 0.747 5.276 4.527 0.003 0.000 0.320 137 F C -2.056 173.580 175.800 -0.273 0.000 1.118 137 F CA -1.644 56.151 58.000 -0.341 0.000 0.915 137 F CB 2.406 41.238 39.000 -0.280 0.000 1.161 137 F HN 0.376 nan 8.300 nan 0.000 0.445 138 P HA 0.266 nan 4.420 nan 0.000 0.284 138 P C -1.489 175.789 177.300 -0.037 0.000 1.258 138 P CA -0.143 62.868 63.100 -0.148 0.000 0.824 138 P CB 1.497 33.092 31.700 -0.176 0.000 1.038 139 H N -0.425 118.609 119.070 -0.059 0.000 3.016 139 H HA 0.325 4.882 4.556 0.002 0.000 0.362 139 H C -2.660 172.649 175.328 -0.032 0.000 1.233 139 H CA -2.095 53.926 56.048 -0.044 0.000 1.124 139 H CB 0.998 30.735 29.762 -0.041 0.000 1.850 139 H HN -0.015 nan 8.280 nan 0.000 0.549 140 P HA -0.170 nan 4.420 nan 0.000 0.216 140 P C 0.935 178.178 177.300 -0.094 0.000 1.154 140 P CA 1.934 65.020 63.100 -0.024 0.000 0.865 140 P CB 0.177 31.895 31.700 0.030 0.000 0.789 141 K N -1.667 118.689 120.400 -0.074 0.000 2.487 141 K HA 0.257 4.578 4.320 0.002 0.000 0.192 141 K C 0.379 176.775 176.600 -0.339 0.000 1.027 141 K CA 0.251 56.463 56.287 -0.124 0.000 1.054 141 K CB 0.250 32.775 32.500 0.041 0.000 0.824 141 K HN 0.034 nan 8.250 nan 0.000 0.510 142 A N -0.206 122.230 122.820 -0.641 0.000 3.005 142 A HA 0.555 4.876 4.320 0.002 0.000 0.308 142 A C 0.302 177.686 177.584 -0.332 0.000 1.173 142 A CA -0.104 51.660 52.037 -0.456 0.000 0.796 142 A CB 0.442 19.207 19.000 -0.393 0.000 1.325 142 A HN 0.221 nan 8.150 nan 0.000 0.467 143 G N 0.019 108.713 108.800 -0.178 0.000 3.675 143 G HA2 0.551 4.512 3.960 0.002 0.000 0.206 143 G HA3 0.551 4.512 3.960 0.002 0.000 0.206 143 G C 1.280 176.127 174.900 -0.087 0.000 1.086 143 G CA 1.169 46.199 45.100 -0.117 0.000 0.894 143 G HN 2.776 nan 8.290 nan 0.000 0.412 144 G N -0.535 108.203 108.800 -0.105 0.000 2.663 144 G HA2 0.405 4.366 3.960 0.002 0.000 0.686 144 G HA3 0.405 4.366 3.960 0.002 0.000 0.686 144 G C 0.896 175.772 174.900 -0.040 0.000 1.246 144 G CA 0.825 45.889 45.100 -0.061 0.000 0.795 144 G HN 1.787 nan 8.290 nan 0.000 0.627 145 A N 0.525 123.334 122.820 -0.018 0.000 1.933 145 A HA 0.031 4.352 4.320 0.002 0.000 0.218 145 A C 2.307 179.893 177.584 0.003 0.000 1.175 145 A CA 2.321 54.358 52.037 0.000 0.000 0.628 145 A CB -0.309 18.698 19.000 0.011 0.000 0.814 145 A HN 0.708 nan 8.150 nan 0.000 0.444 146 K N -0.510 119.887 120.400 -0.004 0.000 2.057 146 K HA -0.054 4.267 4.320 0.002 0.000 0.206 146 K C 2.316 178.897 176.600 -0.031 0.000 1.050 146 K CA 1.099 57.382 56.287 -0.008 0.000 0.935 146 K CB -0.296 32.202 32.500 -0.003 0.000 0.715 146 K HN 0.436 nan 8.250 nan 0.000 0.439 147 A N 0.729 123.527 122.820 -0.037 0.000 1.898 147 A HA -0.131 4.190 4.320 0.002 0.000 0.216 147 A C 2.229 179.799 177.584 -0.023 0.000 1.181 147 A CA 2.027 54.033 52.037 -0.052 0.000 0.620 147 A CB -0.869 18.103 19.000 -0.046 0.000 0.819 147 A HN 0.272 nan 8.150 nan 0.000 0.442 148 T N 0.432 114.981 114.554 -0.008 0.000 2.684 148 T HA -0.074 4.277 4.350 0.002 0.000 0.267 148 T C 2.229 176.965 174.700 0.060 0.000 1.036 148 T CA 1.772 63.891 62.100 0.033 0.000 1.148 148 T CB -0.493 68.391 68.868 0.026 0.000 0.863 148 T HN 0.601 nan 8.240 nan 0.000 0.436 149 A N 1.363 124.200 122.820 0.029 0.000 1.902 149 A HA 0.162 4.483 4.320 0.002 0.000 0.217 149 A C 2.640 180.217 177.584 -0.011 0.000 1.181 149 A CA 1.843 53.904 52.037 0.040 0.000 0.623 149 A CB -1.084 17.945 19.000 0.048 0.000 0.818 149 A HN 0.512 nan 8.150 nan 0.000 0.443 150 A N -1.274 121.470 122.820 -0.128 0.000 1.902 150 A HA -0.063 4.258 4.320 0.002 0.000 0.217 150 A C 2.076 179.350 177.584 -0.516 0.000 1.181 150 A CA 1.541 53.310 52.037 -0.447 0.000 0.623 150 A CB -0.730 17.866 19.000 -0.672 0.000 0.818 150 A HN 0.645 nan 8.150 nan 0.000 0.443 151 F N 0.018 119.755 119.950 -0.355 0.000 2.134 151 F HA -0.147 4.380 4.527 0.001 0.000 0.299 151 F C 1.787 177.570 175.800 -0.028 0.000 1.097 151 F CA 1.290 59.178 58.000 -0.186 0.000 1.264 151 F CB 0.011 38.967 39.000 -0.074 0.000 1.001 151 F HN 0.127 nan 8.300 nan 0.000 0.479 152 L N 0.388 121.744 121.223 0.221 0.000 2.141 152 L HA -0.085 4.256 4.340 0.002 0.000 0.209 152 L C 2.256 179.189 176.870 0.106 0.000 1.094 152 L CA 1.547 56.490 54.840 0.173 0.000 0.763 152 L CB -1.182 40.972 42.059 0.158 0.000 0.908 152 L HN 0.143 nan 8.230 nan 0.000 0.437 153 R N -2.151 118.411 120.500 0.104 0.000 2.173 153 R HA 0.077 4.418 4.340 0.002 0.000 0.208 153 R C 0.634 177.098 176.300 0.273 0.000 1.035 153 R CA -0.204 55.998 56.100 0.170 0.000 1.004 153 R CB -0.053 30.360 30.300 0.190 0.000 0.917 153 R HN 0.124 nan 8.270 nan 0.000 0.462 154 F N 1.312 121.232 119.950 -0.049 0.000 2.553 154 F HA -0.041 4.487 4.527 0.001 0.000 0.356 154 F C 2.173 177.916 175.800 -0.096 0.000 1.142 154 F CA -0.339 57.612 58.000 -0.083 0.000 1.322 154 F CB 0.591 39.516 39.000 -0.125 0.000 1.126 154 F HN -0.033 nan 8.300 nan 0.000 0.599 155 R N 0.964 121.480 120.500 0.028 0.000 2.066 155 R HA -0.144 4.197 4.340 0.002 0.000 0.232 155 R C -0.106 176.185 176.300 -0.016 0.000 1.131 155 R CA 1.665 57.760 56.100 -0.008 0.000 0.955 155 R CB 0.024 30.298 30.300 -0.043 0.000 0.851 155 R HN 0.664 nan 8.270 nan 0.000 0.432 156 D N 0.090 120.475 120.400 -0.024 0.000 2.586 156 D HA 0.209 4.850 4.640 0.002 0.000 0.254 156 D C -2.729 173.546 176.300 -0.041 0.000 1.248 156 D CA -1.994 51.984 54.000 -0.035 0.000 0.843 156 D CB 1.358 42.149 40.800 -0.015 0.000 1.332 156 D HN 0.042 nan 8.370 nan 0.000 0.523 157 P HA 0.299 nan 4.420 nan 0.000 0.278 157 P C -0.434 176.766 177.300 -0.166 0.000 1.238 157 P CA -0.489 62.500 63.100 -0.184 0.000 0.794 157 P CB 1.666 32.999 31.700 -0.612 0.000 0.955 158 V N -0.090 119.822 119.914 -0.003 0.000 3.007 158 V HA 0.582 4.703 4.120 0.002 0.000 0.311 158 V C -0.412 175.742 176.094 0.100 0.000 1.120 158 V CA -1.157 61.177 62.300 0.056 0.000 0.980 158 V CB 2.190 34.035 31.823 0.038 0.000 1.033 158 V HN 0.244 nan 8.190 nan 0.000 0.429 159 M N 4.055 123.702 119.600 0.078 0.000 2.188 159 M HA 0.669 5.150 4.480 0.002 0.000 0.357 159 M C -0.241 176.067 176.300 0.014 0.000 1.204 159 M CA -0.460 54.865 55.300 0.042 0.000 1.095 159 M CB 1.031 33.617 32.600 -0.023 0.000 1.604 159 M HN 0.966 nan 8.290 nan 0.000 0.464 160 V N 0.362 120.282 119.914 0.009 0.000 2.864 160 V HA 0.502 4.623 4.120 0.002 0.000 0.314 160 V C 1.007 177.099 176.094 -0.005 0.000 1.073 160 V CA -0.779 61.524 62.300 0.006 0.000 0.956 160 V CB 2.061 33.892 31.823 0.013 0.000 1.023 160 V HN 0.931 nan 8.190 nan 0.000 0.435 161 E N 1.483 121.685 120.200 0.003 0.000 2.077 161 E HA -0.062 4.289 4.350 0.002 0.000 0.193 161 E C 0.851 177.464 176.600 0.021 0.000 0.989 161 E CA 1.769 58.173 56.400 0.007 0.000 0.800 161 E CB 0.306 30.012 29.700 0.011 0.000 0.746 161 E HN 1.079 nan 8.360 nan 0.000 0.452 162 S N -2.420 113.293 115.700 0.022 0.000 2.694 162 S HA 0.242 4.713 4.470 0.002 0.000 0.273 162 S C -0.101 174.509 174.600 0.017 0.000 1.180 162 S CA -0.819 57.411 58.200 0.049 0.000 0.864 162 S CB 0.178 63.434 63.200 0.094 0.000 1.198 162 S HN 0.090 nan 8.310 nan 0.000 0.499 163 L N 0.559 121.806 121.223 0.039 0.000 2.769 163 L HA 0.466 4.807 4.340 0.002 0.000 0.240 163 L C 0.099 176.981 176.870 0.021 0.000 1.163 163 L CA -0.298 54.533 54.840 -0.016 0.000 0.962 163 L CB -0.627 41.382 42.059 -0.083 0.000 1.258 163 L HN 0.876 nan 8.230 nan 0.000 0.513 164 K N 0.882 121.310 120.400 0.047 0.000 3.071 164 K HA -0.258 4.063 4.320 0.002 0.000 0.262 164 K C 0.844 177.459 176.600 0.024 0.000 0.977 164 K CA 0.452 56.762 56.287 0.038 0.000 0.721 164 K CB -1.461 31.066 32.500 0.044 0.000 1.293 164 K HN 0.495 nan 8.250 nan 0.000 0.475 165 A N -0.081 122.754 122.820 0.025 0.000 2.783 165 A HA -0.332 3.989 4.320 0.002 0.000 0.292 165 A C 1.103 178.666 177.584 -0.035 0.000 1.495 165 A CA 1.889 53.921 52.037 -0.007 0.000 0.787 165 A CB -1.315 17.670 19.000 -0.025 0.000 1.017 165 A HN 0.676 nan 8.150 nan 0.000 0.516 166 Q N -0.911 118.859 119.800 -0.050 0.000 2.360 166 Q HA 0.405 4.746 4.340 0.002 0.000 0.202 166 Q C 0.976 176.823 176.000 -0.255 0.000 0.915 166 Q CA 0.432 56.174 55.803 -0.102 0.000 0.943 166 Q CB 0.350 29.088 28.738 0.000 0.000 1.064 166 Q HN 1.119 nan 8.270 nan 0.000 0.511 167 A N 0.482 123.184 122.820 -0.198 0.000 2.425 167 A HA 0.050 4.371 4.320 0.002 0.000 0.249 167 A C 0.239 177.705 177.584 -0.197 0.000 1.084 167 A CA -0.214 51.710 52.037 -0.189 0.000 0.781 167 A CB 0.207 19.150 19.000 -0.095 0.000 1.019 167 A HN 0.321 nan 8.150 nan 0.000 0.490 168 H N 1.548 120.705 119.070 0.144 0.000 2.544 168 H HA 0.219 4.776 4.556 0.002 0.000 0.269 168 H C 1.052 176.611 175.328 0.385 0.000 0.970 168 H CA 1.076 57.295 56.048 0.286 0.000 1.219 168 H CB 0.504 30.491 29.762 0.374 0.000 1.421 168 H HN 0.818 nan 8.280 nan 0.000 0.555 169 G N -1.251 107.785 108.800 0.392 0.000 2.506 169 G HA2 0.471 4.432 3.960 0.002 0.000 0.292 169 G HA3 0.471 4.432 3.960 0.002 0.000 0.292 169 G C -0.882 173.971 174.900 -0.079 0.000 1.425 169 G CA -0.071 45.246 45.100 0.362 0.000 0.788 169 G HN 0.449 nan 8.290 nan 0.000 0.490 170 G N -1.436 107.244 108.800 -0.200 0.000 2.427 170 G HA2 0.632 4.593 3.960 0.002 0.000 0.306 170 G HA3 0.632 4.593 3.960 0.002 0.000 0.306 170 G C -1.543 173.108 174.900 -0.415 0.000 1.280 170 G CA -0.625 43.900 45.100 -0.958 0.000 0.837 170 G HN 0.783 nan 8.290 nan 0.000 0.482 171 M N 0.583 119.990 119.600 -0.322 0.000 2.421 171 M HA 0.373 4.854 4.480 0.002 0.000 0.287 171 M C -2.203 174.086 176.300 -0.019 0.000 1.183 171 M CA -0.728 54.557 55.300 -0.025 0.000 0.916 171 M CB 2.866 35.535 32.600 0.114 0.000 1.701 171 M HN 0.562 nan 8.290 nan 0.000 0.470 172 D N 3.382 123.790 120.400 0.014 0.000 2.440 172 D HA 0.492 5.133 4.640 0.002 0.000 0.239 172 D C -1.436 174.880 176.300 0.026 0.000 1.084 172 D CA -0.252 53.756 54.000 0.013 0.000 0.843 172 D CB 0.949 41.753 40.800 0.007 0.000 1.097 172 D HN 0.535 nan 8.370 nan 0.000 0.531 173 I N 3.610 124.196 120.570 0.027 0.000 2.306 173 I HA 0.411 4.582 4.170 0.002 0.000 0.288 173 I C 1.341 177.470 176.117 0.021 0.000 1.036 173 I CA -0.141 61.176 61.300 0.028 0.000 1.221 173 I CB 1.390 39.409 38.000 0.032 0.000 1.385 173 I HN 0.749 nan 8.210 nan 0.000 0.472 174 G N 4.090 112.901 108.800 0.019 0.000 2.179 174 G HA2 -0.140 3.821 3.960 0.002 0.000 0.220 174 G HA3 -0.140 3.821 3.960 0.002 0.000 0.220 174 G C 0.793 175.699 174.900 0.010 0.000 0.990 174 G CA -0.193 44.915 45.100 0.014 0.000 0.646 174 G HN 1.342 nan 8.290 nan 0.000 0.517 175 G N -1.398 107.408 108.800 0.010 0.000 2.289 175 G HA2 0.036 3.997 3.960 0.002 0.000 0.280 175 G HA3 0.036 3.997 3.960 0.002 0.000 0.280 175 G C 1.253 176.155 174.900 0.003 0.000 1.089 175 G CA 1.357 46.460 45.100 0.005 0.000 0.939 175 G HN 2.153 nan 8.290 nan 0.000 0.499 176 V N -2.254 117.664 119.914 0.006 0.000 3.590 176 V HA 0.632 4.753 4.120 0.002 0.000 0.265 176 V C 1.132 177.229 176.094 0.005 0.000 1.239 176 V CA 0.659 62.963 62.300 0.007 0.000 1.117 176 V CB -0.468 31.362 31.823 0.012 0.000 0.818 176 V HN 1.250 nan 8.190 nan 0.000 0.451 177 L N 0.076 121.299 121.223 -0.000 0.000 0.716 177 L HA -0.127 4.214 4.340 0.002 0.000 0.364 177 L C 0.151 177.021 176.870 0.000 0.000 1.004 177 L CA 0.753 55.585 54.840 -0.013 0.000 1.221 177 L CB -0.980 41.062 42.059 -0.029 0.000 0.360 177 L HN 0.572 nan 8.230 nan 0.000 0.217 178 I N -1.930 118.632 120.570 -0.013 0.000 4.541 178 I HA 0.273 4.444 4.170 0.002 0.000 0.337 178 I C 1.604 177.673 176.117 -0.080 0.000 1.338 178 I CA 0.520 61.837 61.300 0.029 0.000 1.244 178 I CB 1.003 39.029 38.000 0.043 0.000 1.417 178 I HN 0.622 nan 8.210 nan 0.000 0.501 179 G N 3.421 112.156 108.800 -0.108 0.000 2.442 179 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 179 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 179 G C 1.613 176.403 174.900 -0.184 0.000 1.141 179 G CA 1.415 46.444 45.100 -0.118 0.000 0.763 179 G HN 0.506 nan 8.290 nan 0.000 0.554 180 M N 0.209 119.623 119.600 -0.310 0.000 2.539 180 M HA 0.018 4.499 4.480 0.002 0.000 0.261 180 M C 1.405 177.458 176.300 -0.411 0.000 1.069 180 M CA 1.341 56.421 55.300 -0.366 0.000 1.081 180 M CB -1.155 31.204 32.600 -0.400 0.000 1.412 180 M HN 0.189 nan 8.290 nan 0.000 0.482 181 H N 0.595 119.627 119.070 -0.064 0.000 2.592 181 H HA 0.471 5.027 4.556 0.001 0.000 0.265 181 H C 0.454 175.725 175.328 -0.094 0.000 0.955 181 H CA -0.138 55.863 56.048 -0.079 0.000 1.175 181 H CB 0.396 30.105 29.762 -0.089 0.000 1.433 181 H HN 0.355 nan 8.280 nan 0.000 0.537 182 L N 2.994 124.199 121.223 -0.030 0.000 2.350 182 L HA 0.251 4.592 4.340 0.002 0.000 0.275 182 L C 1.021 177.856 176.870 -0.059 0.000 1.099 182 L CA -0.608 54.204 54.840 -0.047 0.000 0.808 182 L CB 1.196 43.224 42.059 -0.051 0.000 1.149 182 L HN 0.112 nan 8.230 nan 0.000 0.442 183 R N 2.432 122.889 120.500 -0.072 0.000 2.560 183 R HA 0.472 4.813 4.340 0.002 0.000 0.270 183 R C -2.678 173.601 176.300 -0.036 0.000 1.074 183 R CA -1.793 54.273 56.100 -0.058 0.000 1.140 183 R CB -0.054 30.196 30.300 -0.083 0.000 1.073 183 R HN 0.226 nan 8.270 nan 0.000 0.527 184 P HA 0.017 nan 4.420 nan 0.000 0.268 184 P C -0.948 176.349 177.300 -0.005 0.000 1.205 184 P CA -0.208 62.881 63.100 -0.019 0.000 0.771 184 P CB 0.869 32.562 31.700 -0.011 0.000 0.858 185 V N 2.868 122.773 119.914 -0.015 0.000 2.459 185 V HA 0.544 4.664 4.120 0.002 0.000 0.295 185 V C 0.333 176.391 176.094 -0.060 0.000 1.029 185 V CA -0.859 61.420 62.300 -0.035 0.000 0.874 185 V CB 1.375 33.177 31.823 -0.035 0.000 0.985 185 V HN 0.616 nan 8.190 nan 0.000 0.438 186 A N 4.822 127.602 122.820 -0.067 0.000 2.409 186 A HA 0.640 4.961 4.320 0.002 0.000 0.262 186 A C -0.395 177.128 177.584 -0.101 0.000 1.113 186 A CA -0.206 51.778 52.037 -0.088 0.000 0.790 186 A CB 0.469 19.426 19.000 -0.071 0.000 1.046 186 A HN 0.721 nan 8.150 nan 0.000 0.496 187 V N 6.185 126.013 119.914 -0.144 0.000 2.376 187 V HA 0.351 4.472 4.120 0.002 0.000 0.287 187 V C -2.218 173.792 176.094 -0.140 0.000 1.015 187 V CA -1.496 60.720 62.300 -0.141 0.000 0.834 187 V CB 1.566 33.284 31.823 -0.175 0.000 1.001 187 V HN 0.853 nan 8.190 nan 0.000 0.428 188 P HA 0.274 nan 4.420 nan 0.000 0.271 188 P C -0.848 176.405 177.300 -0.078 0.000 1.218 188 P CA -0.110 62.950 63.100 -0.067 0.000 0.780 188 P CB 1.158 32.834 31.700 -0.040 0.000 0.901 189 L N 2.761 123.946 121.223 -0.063 0.000 2.309 189 L HA 0.480 4.821 4.340 0.002 0.000 0.282 189 L C 1.089 177.952 176.870 -0.011 0.000 1.036 189 L CA -0.849 53.952 54.840 -0.065 0.000 0.806 189 L CB 1.440 43.438 42.059 -0.102 0.000 1.220 189 L HN 0.320 nan 8.230 nan 0.000 0.429 190 R N 2.998 123.491 120.500 -0.012 0.000 2.308 190 R HA 0.694 5.035 4.340 0.002 0.000 0.305 190 R C -1.219 175.096 176.300 0.024 0.000 1.053 190 R CA -0.301 55.803 56.100 0.008 0.000 0.957 190 R CB 0.725 31.025 30.300 0.000 0.000 1.022 190 R HN 0.522 nan 8.270 nan 0.000 0.461 191 L N 2.058 123.307 121.223 0.043 0.000 2.354 191 L HA 0.330 4.671 4.340 0.002 0.000 0.264 191 L C 1.425 178.322 176.870 0.045 0.000 1.008 191 L CA -0.743 54.131 54.840 0.057 0.000 0.819 191 L CB 2.144 44.258 42.059 0.093 0.000 1.339 191 L HN 0.777 nan 8.230 nan 0.000 0.420 192 S N 0.188 115.913 115.700 0.042 0.000 2.400 192 S HA -0.063 4.408 4.470 0.002 0.000 0.232 192 S C 0.726 175.347 174.600 0.035 0.000 1.025 192 S CA 0.392 58.611 58.200 0.033 0.000 0.993 192 S CB -0.373 62.845 63.200 0.031 0.000 0.808 192 S HN 0.327 nan 8.310 nan 0.000 0.478 193 V N 4.305 124.245 119.914 0.045 0.000 2.415 193 V HA 0.263 4.384 4.120 0.002 0.000 0.267 193 V C 1.519 177.639 176.094 0.044 0.000 1.042 193 V CA 0.042 62.368 62.300 0.043 0.000 1.000 193 V CB 0.399 32.253 31.823 0.052 0.000 1.015 193 V HN 0.615 nan 8.190 nan 0.000 0.478 194 R N 3.751 124.272 120.500 0.034 0.000 2.365 194 R HA 0.311 4.652 4.340 0.002 0.000 0.223 194 R C 0.195 176.513 176.300 0.030 0.000 0.899 194 R CA -0.026 56.094 56.100 0.032 0.000 1.059 194 R CB 0.586 30.900 30.300 0.024 0.000 1.086 194 R HN 0.559 nan 8.270 nan 0.000 0.522 195 K N 0.836 121.253 120.400 0.029 0.000 2.508 195 K HA 0.451 4.772 4.320 0.002 0.000 0.260 195 K C -1.185 175.432 176.600 0.027 0.000 0.949 195 K CA -0.931 55.372 56.287 0.026 0.000 0.834 195 K CB 2.438 34.951 32.500 0.021 0.000 1.365 195 K HN -0.088 nan 8.250 nan 0.000 0.437 196 I N 2.439 123.025 120.570 0.026 0.000 2.411 196 I HA 0.250 4.421 4.170 0.002 0.000 0.284 196 I C 0.888 177.017 176.117 0.021 0.000 1.012 196 I CA 0.307 61.622 61.300 0.024 0.000 1.119 196 I CB 0.225 38.241 38.000 0.026 0.000 1.261 196 I HN 1.003 nan 8.210 nan 0.000 0.448 197 G N 6.680 115.491 108.800 0.019 0.000 2.574 197 G HA2 -0.325 3.636 3.960 0.002 0.000 0.286 197 G HA3 -0.325 3.636 3.960 0.002 0.000 0.286 197 G C 0.545 175.454 174.900 0.016 0.000 1.212 197 G CA 0.517 45.628 45.100 0.017 0.000 0.979 197 G HN 0.573 nan 8.290 nan 0.000 0.557 198 E N 1.267 121.475 120.200 0.014 0.000 2.463 198 E HA 0.573 4.924 4.350 0.002 0.000 0.193 198 E C 1.104 177.712 176.600 0.013 0.000 1.041 198 E CA 0.980 57.388 56.400 0.013 0.000 0.879 198 E CB -0.045 29.661 29.700 0.011 0.000 0.997 198 E HN 0.969 nan 8.360 nan 0.000 0.478 199 A N 0.115 122.944 122.820 0.015 0.000 2.301 199 A HA 0.497 4.818 4.320 0.002 0.000 0.312 199 A C -0.237 177.359 177.584 0.019 0.000 1.182 199 A CA -0.645 51.402 52.037 0.016 0.000 0.826 199 A CB 1.002 20.012 19.000 0.017 0.000 1.134 199 A HN 0.044 nan 8.150 nan 0.000 0.501 200 V N 2.471 122.395 119.914 0.018 0.000 2.715 200 V HA 0.144 4.265 4.120 0.002 0.000 0.299 200 V C 0.096 176.206 176.094 0.027 0.000 1.054 200 V CA 0.013 62.325 62.300 0.020 0.000 1.077 200 V CB 1.037 32.870 31.823 0.016 0.000 0.972 200 V HN 0.757 nan 8.190 nan 0.000 0.484 201 L N 6.651 127.894 121.223 0.034 0.000 2.287 201 L HA 0.529 4.870 4.340 0.002 0.000 0.287 201 L C -0.650 176.250 176.870 0.049 0.000 1.022 201 L CA 0.210 55.078 54.840 0.046 0.000 0.814 201 L CB 1.000 43.093 42.059 0.057 0.000 1.217 201 L HN 0.481 nan 8.230 nan 0.000 0.420 202 L N 5.888 127.140 121.223 0.048 0.000 2.287 202 L HA 0.794 5.135 4.340 0.002 0.000 0.287 202 L C -0.137 176.779 176.870 0.076 0.000 1.022 202 L CA -0.594 54.274 54.840 0.046 0.000 0.814 202 L CB 1.408 43.481 42.059 0.024 0.000 1.217 202 L HN 0.834 nan 8.230 nan 0.000 0.420 203 A N 3.289 126.176 122.820 0.111 0.000 2.374 203 A HA 0.963 5.284 4.320 0.002 0.000 0.317 203 A C -0.746 176.925 177.584 0.144 0.000 1.094 203 A CA -0.411 51.753 52.037 0.211 0.000 0.765 203 A CB 1.924 21.133 19.000 0.349 0.000 1.268 203 A HN 0.783 nan 8.150 nan 0.000 0.438 204 A N 1.706 124.632 122.820 0.176 0.000 2.549 204 A HA 0.737 5.058 4.320 0.002 0.000 0.297 204 A C -0.356 177.183 177.584 -0.075 0.000 1.061 204 A CA -0.515 51.520 52.037 -0.002 0.000 0.690 204 A CB 1.197 20.178 19.000 -0.032 0.000 1.287 204 A HN 1.106 nan 8.150 nan 0.000 0.402 205 K N -0.311 119.858 120.400 -0.385 0.000 2.400 205 K HA 0.900 5.221 4.320 0.002 0.000 0.249 205 K C -0.282 175.996 176.600 -0.536 0.000 1.069 205 K CA -0.195 55.591 56.287 -0.835 0.000 0.965 205 K CB 1.286 32.687 32.500 -1.832 0.000 1.365 205 K HN 0.804 nan 8.250 nan 0.000 0.539 206 T N -1.441 112.761 114.554 -0.586 0.000 2.883 206 T HA 0.720 5.071 4.350 0.002 0.000 0.301 206 T C -1.168 173.472 174.700 -0.100 0.000 1.158 206 T CA -1.153 60.839 62.100 -0.179 0.000 1.007 206 T CB 1.719 70.599 68.868 0.019 0.000 1.186 206 T HN 0.893 nan 8.240 nan 0.000 0.499 207 R N -0.869 119.617 120.500 -0.023 0.000 2.692 207 R HA 0.738 5.079 4.340 0.002 0.000 0.269 207 R C -3.536 172.789 176.300 0.043 0.000 1.030 207 R CA -1.873 54.250 56.100 0.039 0.000 0.882 207 R CB -0.702 29.600 30.300 0.003 0.000 1.250 207 R HN 0.401 nan 8.270 nan 0.000 0.465 208 P HA 0.002 nan 4.420 nan 0.000 0.266 208 P C -0.846 176.479 177.300 0.041 0.000 1.193 208 P CA -0.148 62.989 63.100 0.062 0.000 0.770 208 P CB 0.449 32.195 31.700 0.076 0.000 0.836 209 K N 1.993 122.415 120.400 0.036 0.000 2.448 209 K HA 0.116 4.437 4.320 0.002 0.000 0.278 209 K C -0.022 176.606 176.600 0.047 0.000 1.009 209 K CA -0.087 56.216 56.287 0.027 0.000 0.995 209 K CB -0.001 32.514 32.500 0.026 0.000 0.917 209 K HN 0.404 nan 8.250 nan 0.000 0.481 210 L N 4.272 125.511 121.223 0.027 0.000 2.281 210 L HA 0.246 4.587 4.340 0.002 0.000 0.285 210 L C -0.069 176.853 176.870 0.088 0.000 1.074 210 L CA -0.552 54.316 54.840 0.046 0.000 0.817 210 L CB 0.751 42.743 42.059 -0.111 0.000 1.168 210 L HN 0.397 nan 8.230 nan 0.000 0.434 211 V N 0.394 120.423 119.914 0.193 0.000 3.102 211 V HA 1.084 5.205 4.120 0.002 0.000 0.312 211 V C -0.062 176.151 176.094 0.200 0.000 1.135 211 V CA -0.215 62.174 62.300 0.149 0.000 1.022 211 V CB 1.624 33.499 31.823 0.088 0.000 1.056 211 V HN 0.956 nan 8.190 nan 0.000 0.436 212 G N 0.298 109.172 108.800 0.123 0.000 2.674 212 G HA2 0.469 4.430 3.960 0.002 0.000 0.686 212 G HA3 0.469 4.430 3.960 0.002 0.000 0.686 212 G C -0.024 174.943 174.900 0.112 0.000 1.195 212 G CA -0.057 45.101 45.100 0.095 0.000 0.776 212 G HN 1.941 nan 8.290 nan 0.000 0.654 213 G N -0.232 108.608 108.800 0.067 0.000 2.494 213 G HA2 0.677 4.638 3.960 0.002 0.000 0.270 213 G HA3 0.677 4.638 3.960 0.002 0.000 0.270 213 G C 1.666 176.610 174.900 0.072 0.000 1.423 213 G CA 0.995 46.131 45.100 0.061 0.000 1.055 213 G HN 2.096 nan 8.290 nan 0.000 0.536 214 A N -0.831 122.020 122.820 0.051 0.000 2.032 214 A HA -0.106 4.215 4.320 0.002 0.000 0.221 214 A C 2.336 179.949 177.584 0.049 0.000 1.165 214 A CA 1.675 53.742 52.037 0.051 0.000 0.645 214 A CB -0.290 18.730 19.000 0.033 0.000 0.807 214 A HN 0.563 nan 8.150 nan 0.000 0.453 215 R N -0.666 119.852 120.500 0.030 0.000 2.297 215 R HA 0.311 4.652 4.340 0.002 0.000 0.197 215 R C 0.945 177.241 176.300 -0.007 0.000 0.943 215 R CA 0.245 56.353 56.100 0.013 0.000 1.038 215 R CB -0.184 30.116 30.300 0.000 0.000 0.957 215 R HN 0.474 nan 8.270 nan 0.000 0.484 216 A N 1.067 123.883 122.820 -0.006 0.000 2.448 216 A HA 0.284 4.605 4.320 0.002 0.000 0.239 216 A C 0.003 177.461 177.584 -0.209 0.000 1.080 216 A CA 0.076 52.039 52.037 -0.123 0.000 0.779 216 A CB 0.639 19.571 19.000 -0.113 0.000 1.026 216 A HN 0.034 nan 8.150 nan 0.000 0.499 217 V N 0.416 120.050 119.914 -0.466 0.000 2.962 217 V HA 0.477 4.598 4.120 0.002 0.000 0.313 217 V C -0.925 174.647 176.094 -0.869 0.000 1.099 217 V CA -0.245 61.812 62.300 -0.405 0.000 0.971 217 V CB 2.107 33.829 31.823 -0.167 0.000 1.028 217 V HN 0.855 nan 8.190 nan 0.000 0.430 218 Y N 1.222 121.525 120.300 0.004 0.000 2.682 218 Y HA 0.380 4.930 4.550 0.001 0.000 0.251 218 Y C 0.825 176.730 175.900 0.007 0.000 1.172 218 Y CA -0.321 57.782 58.100 0.006 0.000 1.186 218 Y CB 0.759 39.222 38.460 0.005 0.000 1.216 218 Y HN 0.666 nan 8.280 nan 0.000 0.540 219 T N -4.100 110.483 114.554 0.048 0.000 2.900 219 T HA 0.319 4.670 4.350 0.002 0.000 0.303 219 T C 0.676 175.382 174.700 0.010 0.000 1.142 219 T CA -1.031 61.095 62.100 0.044 0.000 1.007 219 T CB 2.569 71.466 68.868 0.050 0.000 1.156 219 T HN 0.114 nan 8.240 nan 0.000 0.490 220 R N 0.585 121.091 120.500 0.011 0.000 2.103 220 R HA -0.182 4.159 4.340 0.002 0.000 0.242 220 R C 1.615 177.914 176.300 -0.001 0.000 1.142 220 R CA 2.342 58.442 56.100 0.001 0.000 0.960 220 R CB -0.397 29.905 30.300 0.005 0.000 0.858 220 R HN 0.811 nan 8.270 nan 0.000 0.439 221 E N 0.621 120.825 120.200 0.006 0.000 2.012 221 E HA -0.209 4.142 4.350 0.002 0.000 0.197 221 E C 1.964 178.566 176.600 0.002 0.000 1.007 221 E CA 1.529 57.933 56.400 0.006 0.000 0.816 221 E CB -0.307 29.400 29.700 0.012 0.000 0.762 221 E HN 0.277 nan 8.360 nan 0.000 0.451 222 E N 0.204 120.408 120.200 0.006 0.000 2.169 222 E HA -0.268 4.083 4.350 0.002 0.000 0.202 222 E C 1.991 178.582 176.600 -0.016 0.000 1.016 222 E CA 1.152 57.552 56.400 0.001 0.000 0.817 222 E CB -0.296 29.410 29.700 0.009 0.000 0.736 222 E HN 0.336 nan 8.360 nan 0.000 0.462 223 M N -0.219 119.366 119.600 -0.024 0.000 2.064 223 M HA -0.198 4.283 4.480 0.002 0.000 0.260 223 M C 1.974 178.262 176.300 -0.020 0.000 1.073 223 M CA 1.169 56.450 55.300 -0.033 0.000 1.124 223 M CB -0.048 32.531 32.600 -0.036 0.000 1.326 223 M HN 0.079 nan 8.290 nan 0.000 0.410 224 L N 0.960 122.175 121.223 -0.013 0.000 1.990 224 L HA -0.260 4.081 4.340 0.002 0.000 0.213 224 L C 2.256 179.121 176.870 -0.008 0.000 1.072 224 L CA 1.965 56.800 54.840 -0.009 0.000 0.755 224 L CB -1.312 40.744 42.059 -0.005 0.000 0.889 224 L HN 0.297 nan 8.230 nan 0.000 0.432 225 K N -0.838 119.558 120.400 -0.006 0.000 2.103 225 K HA -0.233 4.088 4.320 0.002 0.000 0.207 225 K C 2.139 178.736 176.600 -0.007 0.000 1.048 225 K CA 1.300 57.584 56.287 -0.004 0.000 0.930 225 K CB -0.135 32.364 32.500 -0.001 0.000 0.716 225 K HN 0.047 nan 8.250 nan 0.000 0.444 226 K N 0.642 121.035 120.400 -0.011 0.000 2.148 226 K HA -0.023 4.298 4.320 0.002 0.000 0.204 226 K C 1.809 178.402 176.600 -0.013 0.000 1.050 226 K CA 0.756 57.034 56.287 -0.014 0.000 0.942 226 K CB -0.120 32.366 32.500 -0.023 0.000 0.724 226 K HN -0.000 nan 8.250 nan 0.000 0.446 227 L N 1.114 122.329 121.223 -0.013 0.000 2.093 227 L HA -0.092 4.249 4.340 0.002 0.000 0.208 227 L C 0.174 177.039 176.870 -0.008 0.000 1.085 227 L CA 1.447 56.280 54.840 -0.011 0.000 0.755 227 L CB -0.804 41.248 42.059 -0.010 0.000 0.904 227 L HN 0.266 nan 8.230 nan 0.000 0.435 228 E N 1.118 121.314 120.200 -0.006 0.000 1.852 228 E HA 0.236 4.587 4.350 0.002 0.000 0.276 228 E C -0.426 176.171 176.600 -0.004 0.000 1.163 228 E CA 0.046 56.444 56.400 -0.004 0.000 1.117 228 E CB 0.134 29.832 29.700 -0.003 0.000 1.124 228 E HN 0.373 nan 8.360 nan 0.000 0.458 229 E N 0.000 120.197 120.200 -0.005 0.000 2.725 229 E HA 0.000 4.351 4.350 0.002 0.000 0.291 229 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 229 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440