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 1is7_1_I DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.227 nan 4.420 nan 0.000 0.281 49 P C -0.581 176.730 177.300 0.018 0.000 1.252 49 P CA -0.498 62.613 63.100 0.019 0.000 0.778 49 P CB 0.908 32.613 31.700 0.009 0.000 0.895 50 R N 1.813 122.332 120.500 0.032 0.000 2.817 50 R HA 0.234 4.575 4.340 0.001 0.000 0.264 50 R C 0.223 176.537 176.300 0.024 0.000 1.009 50 R CA 0.557 56.672 56.100 0.025 0.000 1.133 50 R CB 0.262 30.590 30.300 0.048 0.000 1.013 50 R HN 0.795 nan 8.270 nan 0.000 0.453 51 S N 0.623 116.335 115.700 0.019 0.000 2.618 51 S HA 0.214 4.685 4.470 0.001 0.000 0.277 51 S C 0.294 174.907 174.600 0.022 0.000 1.138 51 S CA -1.070 57.142 58.200 0.019 0.000 0.844 51 S CB 1.767 64.974 63.200 0.013 0.000 1.127 51 S HN 0.627 nan 8.310 nan 0.000 0.474 52 E N 1.233 121.447 120.200 0.023 0.000 2.187 52 E HA -0.236 4.114 4.350 0.001 0.000 0.199 52 E C 1.562 178.177 176.600 0.024 0.000 1.004 52 E CA 1.773 58.189 56.400 0.027 0.000 0.813 52 E CB -0.243 29.472 29.700 0.024 0.000 0.736 52 E HN 0.877 nan 8.360 nan 0.000 0.468 53 E N 0.705 120.916 120.200 0.019 0.000 2.028 53 E HA -0.182 4.168 4.350 0.001 0.000 0.191 53 E C 1.402 178.012 176.600 0.016 0.000 0.988 53 E CA 1.229 57.639 56.400 0.016 0.000 0.799 53 E CB 0.115 29.822 29.700 0.012 0.000 0.755 53 E HN 0.094 nan 8.360 nan 0.000 0.447 54 D N 0.865 121.272 120.400 0.013 0.000 2.133 54 D HA -0.220 4.421 4.640 0.001 0.000 0.192 54 D C 1.698 178.006 176.300 0.014 0.000 1.001 54 D CA 1.133 55.138 54.000 0.008 0.000 0.844 54 D CB -0.669 40.133 40.800 0.004 0.000 0.944 54 D HN 0.220 nan 8.370 nan 0.000 0.447 55 N N 0.963 119.677 118.700 0.024 0.000 2.025 55 N HA -0.153 4.588 4.740 0.001 0.000 0.194 55 N C 1.716 177.248 175.510 0.037 0.000 1.044 55 N CA 1.003 54.072 53.050 0.033 0.000 0.851 55 N CB -0.428 38.085 38.487 0.044 0.000 1.036 55 N HN 0.441 nan 8.380 nan 0.000 0.422 56 E N 0.795 121.019 120.200 0.040 0.000 2.130 56 E HA -0.137 4.214 4.350 0.001 0.000 0.196 56 E C 1.979 178.605 176.600 0.043 0.000 0.998 56 E CA 0.714 57.142 56.400 0.047 0.000 0.806 56 E CB -0.204 29.520 29.700 0.039 0.000 0.738 56 E HN 0.364 nan 8.360 nan 0.000 0.459 57 L N 0.751 121.991 121.223 0.028 0.000 2.376 57 L HA -0.063 4.277 4.340 0.001 0.000 0.219 57 L C 1.864 178.743 176.870 0.014 0.000 1.133 57 L CA 0.446 55.298 54.840 0.021 0.000 0.816 57 L CB -0.223 41.843 42.059 0.011 0.000 0.933 57 L HN 0.127 nan 8.230 nan 0.000 0.449 58 N N -0.500 118.207 118.700 0.012 0.000 2.407 58 N HA -0.007 4.734 4.740 0.001 0.000 0.182 58 N C 1.750 177.255 175.510 -0.008 0.000 1.079 58 N CA 0.157 53.204 53.050 -0.006 0.000 0.882 58 N CB 0.387 38.865 38.487 -0.014 0.000 1.106 58 N HN 0.093 nan 8.380 nan 0.000 0.461 59 L N 2.945 124.182 121.223 0.022 0.000 2.011 59 L HA -0.153 4.188 4.340 0.001 0.000 0.225 59 L C -0.980 175.875 176.870 -0.024 0.000 1.084 59 L CA 2.436 57.296 54.840 0.032 0.000 0.791 59 L CB -1.621 40.505 42.059 0.112 0.000 0.898 59 L HN 0.034 nan 8.230 nan 0.000 0.440 60 P HA -0.163 nan 4.420 nan 0.000 0.215 60 P C 1.277 178.507 177.300 -0.116 0.000 1.157 60 P CA 1.857 64.949 63.100 -0.014 0.000 0.874 60 P CB -0.243 31.498 31.700 0.069 0.000 0.790 61 N N -0.769 117.880 118.700 -0.084 0.000 2.104 61 N HA -0.119 4.621 4.740 0.001 0.000 0.190 61 N C 1.764 177.173 175.510 -0.168 0.000 1.024 61 N CA 1.156 54.142 53.050 -0.107 0.000 0.853 61 N CB -0.651 37.788 38.487 -0.080 0.000 1.008 61 N HN 0.201 nan 8.380 nan 0.000 0.424 62 L N 1.039 122.158 121.223 -0.173 0.000 2.005 62 L HA -0.097 4.243 4.340 0.001 0.000 0.207 62 L C 2.632 179.344 176.870 -0.264 0.000 1.072 62 L CA 1.081 55.781 54.840 -0.232 0.000 0.744 62 L CB -0.657 41.327 42.059 -0.125 0.000 0.895 62 L HN 0.080 nan 8.230 nan 0.000 0.433 63 A N 0.125 122.749 122.820 -0.327 0.000 1.958 63 A HA -0.287 4.033 4.320 0.001 0.000 0.221 63 A C 2.471 179.787 177.584 -0.446 0.000 1.178 63 A CA 2.205 53.888 52.037 -0.590 0.000 0.642 63 A CB -0.771 17.397 19.000 -1.387 0.000 0.816 63 A HN 0.471 nan 8.150 nan 0.000 0.453 64 A N -0.473 122.150 122.820 -0.330 0.000 1.872 64 A HA 0.255 4.576 4.320 0.001 0.000 0.214 64 A C 2.540 180.025 177.584 -0.164 0.000 1.187 64 A CA 1.905 53.814 52.037 -0.212 0.000 0.614 64 A CB -1.103 17.808 19.000 -0.148 0.000 0.826 64 A HN 1.135 nan 8.150 nan 0.000 0.442 65 A N -1.332 121.363 122.820 -0.208 0.000 1.940 65 A HA -0.147 4.174 4.320 0.001 0.000 0.219 65 A C 2.125 179.599 177.584 -0.185 0.000 1.176 65 A CA 1.612 53.514 52.037 -0.224 0.000 0.631 65 A CB -0.857 17.944 19.000 -0.332 0.000 0.814 65 A HN 0.661 nan 8.150 nan 0.000 0.446 66 Y N -0.803 119.430 120.300 -0.111 0.000 2.184 66 Y HA -0.158 4.393 4.550 0.001 0.000 0.290 66 Y C 3.206 179.056 175.900 -0.083 0.000 1.129 66 Y CA 1.080 59.126 58.100 -0.090 0.000 1.144 66 Y CB -0.159 38.236 38.460 -0.109 0.000 0.995 66 Y HN 0.386 nan 8.280 nan 0.000 0.513 67 S N -0.637 115.084 115.700 0.036 0.000 2.387 67 S HA -0.268 4.203 4.470 0.001 0.000 0.230 67 S C 2.332 176.939 174.600 0.012 0.000 1.035 67 S CA 1.562 59.763 58.200 0.002 0.000 1.014 67 S CB -0.619 62.549 63.200 -0.055 0.000 0.836 67 S HN 0.483 nan 8.310 nan 0.000 0.466 68 S N 0.850 116.546 115.700 -0.006 0.000 2.348 68 S HA -0.058 4.413 4.470 0.001 0.000 0.221 68 S C 1.815 176.427 174.600 0.019 0.000 1.033 68 S CA 1.508 59.706 58.200 -0.004 0.000 1.010 68 S CB -0.650 62.534 63.200 -0.027 0.000 0.891 68 S HN 0.615 nan 8.310 nan 0.000 0.442 69 I N 1.111 121.705 120.570 0.041 0.000 2.194 69 I HA -0.197 3.973 4.170 0.001 0.000 0.246 69 I C 2.348 178.502 176.117 0.061 0.000 1.093 69 I CA 0.831 62.170 61.300 0.066 0.000 1.355 69 I CB -0.512 37.567 38.000 0.132 0.000 1.046 69 I HN 0.300 nan 8.210 nan 0.000 0.413 70 L N 0.756 122.017 121.223 0.063 0.000 1.978 70 L HA -0.259 4.082 4.340 0.001 0.000 0.218 70 L C 2.708 179.599 176.870 0.034 0.000 1.075 70 L CA 1.988 56.855 54.840 0.045 0.000 0.767 70 L CB -0.796 41.287 42.059 0.040 0.000 0.890 70 L HN 0.142 nan 8.230 nan 0.000 0.434 71 R N -1.298 119.219 120.500 0.029 0.000 2.073 71 R HA -0.125 4.216 4.340 0.001 0.000 0.234 71 R C 2.140 178.453 176.300 0.022 0.000 1.134 71 R CA 1.564 57.678 56.100 0.023 0.000 0.952 71 R CB -0.645 29.665 30.300 0.018 0.000 0.850 71 R HN 0.335 nan 8.270 nan 0.000 0.433 72 S N 1.062 116.776 115.700 0.023 0.000 2.462 72 S HA -0.094 4.377 4.470 0.001 0.000 0.243 72 S C 1.772 176.387 174.600 0.025 0.000 1.003 72 S CA 0.974 59.187 58.200 0.022 0.000 0.970 72 S CB -0.124 63.089 63.200 0.022 0.000 0.762 72 S HN 0.260 nan 8.310 nan 0.000 0.510 73 L N -0.661 120.579 121.223 0.028 0.000 2.408 73 L HA 0.305 4.645 4.340 0.001 0.000 0.215 73 L C 1.839 178.723 176.870 0.023 0.000 1.081 73 L CA 0.632 55.489 54.840 0.028 0.000 0.840 73 L CB 0.024 42.103 42.059 0.033 0.000 1.002 73 L HN 0.500 nan 8.230 nan 0.000 0.468 74 G N -0.954 107.859 108.800 0.022 0.000 2.370 74 G HA2 -0.127 3.833 3.960 0.001 0.000 0.174 74 G HA3 -0.127 3.833 3.960 0.001 0.000 0.174 74 G C 0.005 174.916 174.900 0.019 0.000 1.002 74 G CA -0.607 44.504 45.100 0.019 0.000 0.730 74 G HN 0.067 nan 8.290 nan 0.000 0.497 75 E N 0.850 121.063 120.200 0.021 0.000 2.319 75 E HA 0.415 4.765 4.350 0.001 0.000 0.268 75 E C -0.959 175.654 176.600 0.022 0.000 1.050 75 E CA -0.486 55.926 56.400 0.021 0.000 0.878 75 E CB 1.502 31.215 29.700 0.022 0.000 1.066 75 E HN 0.165 nan 8.360 nan 0.000 0.406 76 D N 2.850 123.263 120.400 0.022 0.000 2.456 76 D HA 0.145 4.785 4.640 0.001 0.000 0.219 76 D C -1.804 174.514 176.300 0.029 0.000 1.126 76 D CA -2.249 51.765 54.000 0.024 0.000 0.890 76 D CB 0.808 41.620 40.800 0.021 0.000 1.025 76 D HN -0.012 nan 8.370 nan 0.000 0.511 77 P HA -0.131 nan 4.420 nan 0.000 0.240 77 P C 0.564 177.896 177.300 0.053 0.000 1.186 77 P CA 0.654 63.781 63.100 0.044 0.000 0.755 77 P CB 0.420 32.147 31.700 0.045 0.000 0.870 78 Q N -1.009 118.817 119.800 0.043 0.000 2.396 78 Q HA 0.111 4.451 4.340 0.001 0.000 0.209 78 Q C 0.937 176.957 176.000 0.034 0.000 0.906 78 Q CA 0.135 55.963 55.803 0.042 0.000 0.927 78 Q CB 0.003 28.761 28.738 0.034 0.000 1.069 78 Q HN 0.398 nan 8.270 nan 0.000 0.523 79 R N 1.317 121.835 120.500 0.029 0.000 2.619 79 R HA -0.060 4.281 4.340 0.001 0.000 0.268 79 R C 1.723 178.036 176.300 0.023 0.000 0.990 79 R CA 0.767 56.881 56.100 0.023 0.000 1.092 79 R CB 0.035 30.347 30.300 0.020 0.000 0.935 79 R HN 0.310 nan 8.270 nan 0.000 0.415 80 Q N 2.459 122.269 119.800 0.017 0.000 2.242 80 Q HA -0.163 4.178 4.340 0.001 0.000 0.211 80 Q C 1.944 177.953 176.000 0.015 0.000 0.992 80 Q CA 2.180 57.991 55.803 0.014 0.000 0.889 80 Q CB -0.624 28.119 28.738 0.008 0.000 0.913 80 Q HN 0.924 nan 8.270 nan 0.000 0.422 81 G N -1.818 106.991 108.800 0.016 0.000 3.088 81 G HA2 0.343 4.304 3.960 0.001 0.000 0.217 81 G HA3 0.343 4.304 3.960 0.001 0.000 0.217 81 G C 1.054 175.966 174.900 0.021 0.000 1.159 81 G CA 0.506 45.615 45.100 0.015 0.000 0.760 81 G HN 0.399 nan 8.290 nan 0.000 0.550 82 L N 0.168 121.409 121.223 0.030 0.000 2.701 82 L HA 0.484 4.825 4.340 0.001 0.000 0.238 82 L C 2.317 179.226 176.870 0.066 0.000 1.106 82 L CA 0.388 55.250 54.840 0.038 0.000 0.898 82 L CB -0.051 42.028 42.059 0.033 0.000 1.188 82 L HN 0.080 nan 8.230 nan 0.000 0.508 83 L N -0.322 120.943 121.223 0.070 0.000 1.944 83 L HA -0.300 4.040 4.340 0.001 0.000 0.218 83 L C 1.925 178.900 176.870 0.174 0.000 1.075 83 L CA 1.750 56.652 54.840 0.104 0.000 0.767 83 L CB -0.508 41.590 42.059 0.065 0.000 0.890 83 L HN 0.170 nan 8.230 nan 0.000 0.434 84 K N -0.932 119.547 120.400 0.133 0.000 2.525 84 K HA -0.024 4.296 4.320 0.001 0.000 0.192 84 K C 1.835 178.563 176.600 0.213 0.000 1.029 84 K CA 0.538 56.937 56.287 0.186 0.000 1.029 84 K CB -0.077 32.467 32.500 0.073 0.000 0.814 84 K HN 0.308 nan 8.250 nan 0.000 0.503 85 T N 1.720 116.354 114.554 0.133 0.000 2.580 85 T HA -0.127 4.223 4.350 0.001 0.000 0.265 85 T C -0.997 173.731 174.700 0.046 0.000 1.063 85 T CA 1.327 63.463 62.100 0.060 0.000 1.170 85 T CB -0.923 67.955 68.868 0.017 0.000 0.863 85 T HN 0.102 nan 8.240 nan 0.000 0.418 86 P HA -0.168 nan 4.420 nan 0.000 0.218 86 P C 1.202 178.435 177.300 -0.112 0.000 1.152 86 P CA 1.224 64.291 63.100 -0.055 0.000 0.857 86 P CB -0.125 31.470 31.700 -0.175 0.000 0.787 87 W N -0.618 120.701 121.300 0.031 0.000 2.441 87 W HA 0.021 4.682 4.660 0.001 0.000 0.302 87 W C 2.427 178.941 176.519 -0.008 0.000 1.191 87 W CA 1.023 58.382 57.345 0.023 0.000 1.327 87 W CB -0.796 28.668 29.460 0.006 0.000 1.128 87 W HN -0.028 nan 8.180 nan 0.000 0.522 88 R N 0.235 120.837 120.500 0.169 0.000 2.081 88 R HA -0.102 4.238 4.340 0.001 0.000 0.235 88 R C 2.399 178.660 176.300 -0.065 0.000 1.131 88 R CA 1.595 57.717 56.100 0.037 0.000 0.960 88 R CB -0.795 29.511 30.300 0.009 0.000 0.856 88 R HN -0.001 nan 8.270 nan 0.000 0.436 89 A N 1.190 123.927 122.820 -0.139 0.000 1.933 89 A HA -0.126 4.195 4.320 0.001 0.000 0.218 89 A C 2.337 179.805 177.584 -0.193 0.000 1.175 89 A CA 1.748 53.567 52.037 -0.363 0.000 0.628 89 A CB -0.568 17.954 19.000 -0.796 0.000 0.814 89 A HN 0.406 nan 8.150 nan 0.000 0.444 90 A N -1.083 121.770 122.820 0.054 0.000 1.897 90 A HA -0.024 4.296 4.320 0.001 0.000 0.215 90 A C 2.296 179.919 177.584 0.065 0.000 1.181 90 A CA 2.125 54.279 52.037 0.194 0.000 0.620 90 A CB -1.244 17.812 19.000 0.093 0.000 0.821 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 T N 0.622 115.194 114.554 0.031 0.000 2.720 91 T HA -0.089 4.261 4.350 0.001 0.000 0.268 91 T C 2.204 176.857 174.700 -0.079 0.000 1.037 91 T CA 1.728 63.832 62.100 0.007 0.000 1.144 91 T CB -0.496 68.378 68.868 0.011 0.000 0.864 91 T HN 0.591 nan 8.240 nan 0.000 0.444 92 A N 1.521 124.227 122.820 -0.190 0.000 1.858 92 A HA -0.069 4.251 4.320 0.001 0.000 0.216 92 A C 2.226 179.414 177.584 -0.660 0.000 1.190 92 A CA 1.922 53.675 52.037 -0.474 0.000 0.617 92 A CB -0.725 17.986 19.000 -0.482 0.000 0.827 92 A HN 0.416 nan 8.150 nan 0.000 0.443 93 M N -0.069 119.354 119.600 -0.295 0.000 2.446 93 M HA -0.125 4.355 4.480 0.001 0.000 0.263 93 M C 1.771 178.085 176.300 0.024 0.000 1.066 93 M CA 1.467 56.729 55.300 -0.064 0.000 1.087 93 M CB -0.570 32.149 32.600 0.198 0.000 1.406 93 M HN 0.532 nan 8.290 nan 0.000 0.459 94 Q N -2.016 117.787 119.800 0.005 0.000 2.297 94 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 94 Q C 1.804 177.859 176.000 0.092 0.000 0.931 94 Q CA 0.905 56.750 55.803 0.071 0.000 0.885 94 Q CB -0.173 28.608 28.738 0.071 0.000 0.991 94 Q HN 0.589 nan 8.270 nan 0.000 0.498 95 F N 0.593 120.486 119.950 -0.095 0.000 2.186 95 F HA -0.107 4.420 4.527 0.001 0.000 0.299 95 F C 1.512 177.400 175.800 0.146 0.000 1.090 95 F CA 1.272 59.256 58.000 -0.028 0.000 1.307 95 F CB -0.199 38.733 39.000 -0.113 0.000 1.019 95 F HN -0.030 nan 8.300 nan 0.000 0.489 96 F N -0.047 119.888 119.950 -0.024 0.000 2.451 96 F HA -0.112 4.416 4.527 0.001 0.000 0.299 96 F C 1.634 177.364 175.800 -0.118 0.000 1.101 96 F CA 0.798 58.736 58.000 -0.103 0.000 1.436 96 F CB -0.387 38.642 39.000 0.048 0.000 1.074 96 F HN 0.084 nan 8.300 nan 0.000 0.553 97 T N -3.073 111.553 114.554 0.121 0.000 3.200 97 T HA 0.089 4.440 4.350 0.001 0.000 0.284 97 T C 1.041 175.778 174.700 0.062 0.000 1.009 97 T CA -0.559 61.603 62.100 0.104 0.000 0.907 97 T CB -0.184 68.880 68.868 0.327 0.000 1.120 97 T HN 0.295 nan 8.240 nan 0.000 0.534 98 K N 1.186 121.557 120.400 -0.049 0.000 2.574 98 K HA 0.156 4.476 4.320 0.001 0.000 0.193 98 K C 2.034 178.583 176.600 -0.085 0.000 1.035 98 K CA 0.875 57.136 56.287 -0.042 0.000 0.982 98 K CB -0.548 31.898 32.500 -0.090 0.000 0.795 98 K HN 0.298 nan 8.250 nan 0.000 0.491 99 G N 0.423 109.112 108.800 -0.185 0.000 2.448 99 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 99 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 99 G C 0.903 175.674 174.900 -0.215 0.000 1.135 99 G CA 0.187 45.136 45.100 -0.251 0.000 0.784 99 G HN 0.374 nan 8.290 nan 0.000 0.543 100 Y N 1.286 121.543 120.300 -0.073 0.000 2.315 100 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 100 Y C 2.796 178.661 175.900 -0.059 0.000 1.154 100 Y CA 1.320 59.385 58.100 -0.059 0.000 1.229 100 Y CB 0.070 38.514 38.460 -0.026 0.000 0.980 100 Y HN 0.370 nan 8.280 nan 0.000 0.540 101 Q N 0.906 120.764 119.800 0.097 0.000 2.247 101 Q HA 0.187 4.527 4.340 0.001 0.000 0.234 101 Q C -0.712 175.285 176.000 -0.005 0.000 0.899 101 Q CA 0.245 56.074 55.803 0.043 0.000 0.951 101 Q CB -0.121 28.642 28.738 0.042 0.000 1.057 101 Q HN 0.452 nan 8.270 nan 0.000 0.444 102 E N 0.493 120.670 120.200 -0.039 0.000 2.445 102 E HA 0.447 4.797 4.350 0.001 0.000 0.279 102 E C -1.226 175.311 176.600 -0.106 0.000 1.018 102 E CA -0.742 55.614 56.400 -0.073 0.000 0.816 102 E CB 2.186 31.825 29.700 -0.101 0.000 1.356 102 E HN 0.355 nan 8.360 nan 0.000 0.462 103 T N -2.137 112.357 114.554 -0.100 0.000 2.923 103 T HA 0.334 4.684 4.350 0.001 0.000 0.311 103 T C 0.779 175.429 174.700 -0.083 0.000 1.183 103 T CA -0.793 61.246 62.100 -0.101 0.000 1.020 103 T CB 1.037 69.878 68.868 -0.045 0.000 1.165 103 T HN 0.638 nan 8.240 nan 0.000 0.482 104 I N 1.328 121.861 120.570 -0.062 0.000 2.381 104 I HA -0.248 3.922 4.170 0.001 0.000 0.255 104 I C 2.066 178.177 176.117 -0.009 0.000 1.140 104 I CA 1.752 63.048 61.300 -0.007 0.000 1.404 104 I CB -0.207 37.834 38.000 0.067 0.000 1.075 104 I HN 0.786 nan 8.210 nan 0.000 0.433 105 S N 1.042 116.734 115.700 -0.013 0.000 2.359 105 S HA -0.228 4.242 4.470 0.001 0.000 0.224 105 S C 1.503 176.092 174.600 -0.018 0.000 1.035 105 S CA 1.730 59.922 58.200 -0.013 0.000 1.018 105 S CB -0.531 62.662 63.200 -0.011 0.000 0.876 105 S HN 0.575 nan 8.310 nan 0.000 0.448 106 D N 1.071 121.458 120.400 -0.022 0.000 2.172 106 D HA -0.112 4.529 4.640 0.001 0.000 0.196 106 D C 1.994 178.284 176.300 -0.017 0.000 0.999 106 D CA 1.136 55.124 54.000 -0.020 0.000 0.856 106 D CB -0.448 40.338 40.800 -0.024 0.000 0.934 106 D HN 0.312 nan 8.370 nan 0.000 0.453 107 V N 0.742 120.646 119.914 -0.017 0.000 2.278 107 V HA -0.100 4.020 4.120 0.001 0.000 0.238 107 V C 1.943 178.028 176.094 -0.016 0.000 1.039 107 V CA 0.302 62.596 62.300 -0.010 0.000 1.017 107 V CB -0.670 31.150 31.823 -0.004 0.000 0.657 107 V HN 0.074 nan 8.190 nan 0.000 0.462 108 L N 1.495 122.708 121.223 -0.017 0.000 4.728 108 L HA -0.434 3.906 4.340 0.001 0.000 0.053 108 L C 2.391 179.235 176.870 -0.044 0.000 2.527 108 L CA 2.651 57.476 54.840 -0.026 0.000 1.877 108 L CB -1.110 40.935 42.059 -0.024 0.000 2.537 108 L HN 0.769 nan 8.230 nan 0.000 0.771 109 N N -0.379 118.289 118.700 -0.053 0.000 2.182 109 N HA -0.258 4.483 4.740 0.001 0.000 0.192 109 N C 1.217 176.660 175.510 -0.112 0.000 1.007 109 N CA 2.149 55.151 53.050 -0.081 0.000 0.873 109 N CB -1.206 37.240 38.487 -0.069 0.000 0.998 109 N HN 0.701 nan 8.380 nan 0.000 0.436 110 D N 1.196 121.549 120.400 -0.079 0.000 2.244 110 D HA -0.127 4.513 4.640 0.001 0.000 0.197 110 D C 0.340 176.566 176.300 -0.123 0.000 1.006 110 D CA 1.760 55.713 54.000 -0.078 0.000 0.888 110 D CB -0.070 40.710 40.800 -0.033 0.000 0.912 110 D HN 0.624 nan 8.370 nan 0.000 0.452 111 A N 0.322 123.062 122.820 -0.133 0.000 3.005 111 A HA 0.493 4.813 4.320 0.001 0.000 0.308 111 A C -0.669 176.822 177.584 -0.155 0.000 1.173 111 A CA -0.499 51.432 52.037 -0.178 0.000 0.796 111 A CB 0.474 19.557 19.000 0.137 0.000 1.325 111 A HN 0.146 nan 8.150 nan 0.000 0.467 112 I N 1.676 121.983 120.570 -0.439 0.000 2.497 112 I HA 0.728 4.898 4.170 0.001 0.000 0.284 112 I C -1.905 174.020 176.117 -0.320 0.000 1.060 112 I CA -0.793 60.405 61.300 -0.169 0.000 1.071 112 I CB 0.870 38.808 38.000 -0.103 0.000 1.216 112 I HN 0.322 nan 8.210 nan 0.000 0.442 113 F N 4.636 124.600 119.950 0.024 0.000 2.507 113 F HA 0.512 5.039 4.527 0.001 0.000 0.327 113 F C 0.220 176.043 175.800 0.039 0.000 1.068 113 F CA -0.862 57.155 58.000 0.028 0.000 0.965 113 F CB 0.886 39.902 39.000 0.028 0.000 1.192 113 F HN 0.299 nan 8.300 nan 0.000 0.476 114 D N 1.439 121.965 120.400 0.209 0.000 2.280 114 D HA 0.180 4.820 4.640 0.001 0.000 0.243 114 D C 0.229 176.617 176.300 0.147 0.000 1.129 114 D CA 0.267 54.352 54.000 0.143 0.000 0.848 114 D CB 1.879 42.734 40.800 0.091 0.000 1.107 114 D HN 0.596 nan 8.370 nan 0.000 0.471 115 E N 1.087 121.370 120.200 0.138 0.000 2.759 115 E HA 0.013 4.363 4.350 0.001 0.000 0.220 115 E C -0.707 175.966 176.600 0.121 0.000 0.974 115 E CA -0.371 56.095 56.400 0.111 0.000 1.148 115 E CB 0.038 29.788 29.700 0.084 0.000 1.059 115 E HN 0.451 nan 8.360 nan 0.000 0.493 116 D N 0.504 120.977 120.400 0.122 0.000 2.735 116 D HA -0.276 4.365 4.640 0.001 0.000 0.235 116 D C -1.214 175.184 176.300 0.164 0.000 1.175 116 D CA 0.868 54.934 54.000 0.111 0.000 0.683 116 D CB -1.046 39.803 40.800 0.081 0.000 1.008 116 D HN 0.357 nan 8.370 nan 0.000 0.416 117 H N 0.290 119.393 119.070 0.054 0.000 2.538 117 H HA 0.545 5.101 4.556 0.001 0.000 0.353 117 H C -0.092 175.268 175.328 0.054 0.000 1.109 117 H CA -0.487 55.590 56.048 0.047 0.000 1.192 117 H CB 1.291 31.082 29.762 0.049 0.000 1.555 117 H HN 0.189 nan 8.280 nan 0.000 0.518 118 D N 1.422 121.578 120.400 -0.407 0.000 2.692 118 D HA 0.159 4.800 4.640 0.001 0.000 0.290 118 D C -0.510 175.604 176.300 -0.311 0.000 1.455 118 D CA -0.368 53.486 54.000 -0.243 0.000 0.796 118 D CB 0.317 41.055 40.800 -0.105 0.000 1.131 118 D HN 0.410 nan 8.370 nan 0.000 0.467 119 E N 0.250 120.089 120.200 -0.601 0.000 2.277 119 E HA 0.320 4.670 4.350 0.001 0.000 0.266 119 E C -0.361 176.145 176.600 -0.156 0.000 0.901 119 E CA -1.280 54.931 56.400 -0.315 0.000 0.782 119 E CB 2.234 31.779 29.700 -0.259 0.000 1.228 119 E HN 0.134 nan 8.360 nan 0.000 0.424 120 M N 2.001 121.567 119.600 -0.056 0.000 2.240 120 M HA -0.029 4.452 4.480 0.001 0.000 0.346 120 M C -1.181 175.104 176.300 -0.025 0.000 1.236 120 M CA 0.571 55.862 55.300 -0.014 0.000 0.986 120 M CB 0.253 32.869 32.600 0.027 0.000 1.786 120 M HN 0.211 nan 8.290 nan 0.000 0.457 121 V N 7.028 126.828 119.914 -0.189 0.000 2.588 121 V HA 0.576 4.697 4.120 0.001 0.000 0.304 121 V C -0.466 175.508 176.094 -0.200 0.000 1.042 121 V CA -0.649 61.506 62.300 -0.243 0.000 0.877 121 V CB 2.047 33.564 31.823 -0.511 0.000 0.996 121 V HN 0.764 nan 8.190 nan 0.000 0.425 122 I N 4.210 124.769 120.570 -0.018 0.000 2.582 122 I HA 0.588 4.758 4.170 0.001 0.000 0.292 122 I C -1.067 175.115 176.117 0.108 0.000 1.066 122 I CA -0.888 60.478 61.300 0.110 0.000 1.053 122 I CB 2.479 40.597 38.000 0.197 0.000 1.241 122 I HN 0.266 nan 8.210 nan 0.000 0.421 123 V N 6.276 126.282 119.914 0.153 0.000 2.444 123 V HA 0.460 4.581 4.120 0.001 0.000 0.294 123 V C -0.290 175.901 176.094 0.162 0.000 1.022 123 V CA -0.658 61.718 62.300 0.128 0.000 0.850 123 V CB 1.657 33.551 31.823 0.118 0.000 0.992 123 V HN 0.782 nan 8.190 nan 0.000 0.426 124 K N 1.865 122.356 120.400 0.152 0.000 2.395 124 K HA 0.663 4.984 4.320 0.001 0.000 0.245 124 K C -0.713 175.980 176.600 0.155 0.000 1.017 124 K CA -0.775 55.660 56.287 0.248 0.000 0.852 124 K CB 1.740 34.403 32.500 0.271 0.000 1.311 124 K HN 0.380 nan 8.250 nan 0.000 0.452 125 D N 0.453 120.953 120.400 0.166 0.000 2.699 125 D HA -0.155 4.485 4.640 0.001 0.000 0.239 125 D C -0.737 175.529 176.300 -0.057 0.000 1.136 125 D CA 0.884 54.905 54.000 0.035 0.000 0.668 125 D CB -1.151 39.702 40.800 0.090 0.000 1.060 125 D HN 0.498 nan 8.370 nan 0.000 0.429 126 I N 1.291 121.783 120.570 -0.131 0.000 2.301 126 I HA 0.043 4.214 4.170 0.001 0.000 0.292 126 I C 0.954 176.951 176.117 -0.199 0.000 1.046 126 I CA -0.433 60.797 61.300 -0.117 0.000 1.282 126 I CB 0.699 38.643 38.000 -0.094 0.000 1.409 126 I HN -0.184 nan 8.210 nan 0.000 0.484 127 D N 7.665 127.950 120.400 -0.193 0.000 2.423 127 D HA 0.311 4.951 4.640 0.001 0.000 0.238 127 D C -0.151 175.792 176.300 -0.594 0.000 1.142 127 D CA 0.427 54.210 54.000 -0.361 0.000 0.884 127 D CB 1.150 41.796 40.800 -0.257 0.000 1.199 127 D HN 0.380 nan 8.370 nan 0.000 0.438 128 M N 0.036 119.090 119.600 -0.911 0.000 2.470 128 M HA 0.650 5.131 4.480 0.001 0.000 0.285 128 M C -2.043 173.529 176.300 -1.214 0.000 1.213 128 M CA -0.770 53.980 55.300 -0.917 0.000 0.901 128 M CB 1.773 34.099 32.600 -0.457 0.000 1.718 128 M HN 0.051 nan 8.290 nan 0.000 0.469 129 F N 0.135 119.926 119.950 -0.266 0.000 2.556 129 F HA 0.910 5.437 4.527 0.001 0.000 0.314 129 F C 0.116 175.628 175.800 -0.479 0.000 1.106 129 F CA -0.664 57.122 58.000 -0.357 0.000 0.911 129 F CB 2.160 40.996 39.000 -0.273 0.000 1.190 129 F HN 0.905 nan 8.300 nan 0.000 0.448 130 S N 2.115 117.482 115.700 -0.555 0.000 2.671 130 S HA 0.777 5.248 4.470 0.001 0.000 0.277 130 S C -1.574 172.754 174.600 -0.453 0.000 1.165 130 S CA -0.749 57.077 58.200 -0.624 0.000 0.822 130 S CB 1.466 64.059 63.200 -1.012 0.000 1.150 130 S HN 0.497 nan 8.310 nan 0.000 0.479 131 M N 2.057 121.577 119.600 -0.133 0.000 2.364 131 M HA 0.356 4.836 4.480 0.001 0.000 0.334 131 M C -0.470 176.051 176.300 0.368 0.000 1.107 131 M CA -0.447 54.928 55.300 0.125 0.000 0.988 131 M CB 0.835 33.523 32.600 0.146 0.000 1.673 131 M HN 0.808 nan 8.290 nan 0.000 0.441 132 C N 5.054 124.598 119.300 0.407 0.000 2.442 132 C HA 0.158 4.619 4.460 0.001 0.000 0.362 132 C C 1.674 176.794 174.990 0.216 0.000 1.242 132 C CA -0.236 58.969 59.018 0.312 0.000 1.741 132 C CB -0.899 27.013 27.740 0.286 0.000 2.378 132 C HN 1.032 nan 8.230 nan 0.000 0.549 133 E N 2.477 122.759 120.200 0.137 0.000 2.409 133 E HA -0.202 4.149 4.350 0.001 0.000 0.198 133 E C 0.941 177.675 176.600 0.223 0.000 1.024 133 E CA 1.411 57.907 56.400 0.161 0.000 0.861 133 E CB -0.213 29.575 29.700 0.146 0.000 0.788 133 E HN 0.965 nan 8.360 nan 0.000 0.521 134 H N -0.897 118.222 119.070 0.081 0.000 2.399 134 H HA 0.077 4.634 4.556 0.001 0.000 0.300 134 H C 0.886 176.092 175.328 -0.205 0.000 1.048 134 H CA 1.120 57.130 56.048 -0.062 0.000 1.370 134 H CB 0.286 30.004 29.762 -0.074 0.000 1.428 134 H HN 0.332 nan 8.280 nan 0.000 0.534 135 H N -0.677 118.508 119.070 0.193 0.000 2.893 135 H HA 0.252 4.809 4.556 0.001 0.000 0.270 135 H C 0.332 175.745 175.328 0.140 0.000 1.095 135 H CA -0.085 56.047 56.048 0.140 0.000 1.186 135 H CB 0.789 30.624 29.762 0.120 0.000 1.562 135 H HN 0.050 nan 8.280 nan 0.000 0.536 136 L N 0.521 121.901 121.223 0.262 0.000 3.865 136 L HA -0.196 4.144 4.340 0.001 0.000 0.408 136 L C -0.958 176.051 176.870 0.231 0.000 1.209 136 L CA 0.028 55.006 54.840 0.230 0.000 0.940 136 L CB -1.593 40.587 42.059 0.201 0.000 1.971 136 L HN 0.077 nan 8.230 nan 0.000 0.899 137 V N 0.001 120.057 119.914 0.236 0.000 2.581 137 V HA 0.554 4.675 4.120 0.001 0.000 0.303 137 V C -1.700 174.507 176.094 0.188 0.000 1.041 137 V CA -1.199 61.212 62.300 0.184 0.000 0.907 137 V CB 2.043 33.955 31.823 0.148 0.000 0.994 137 V HN -0.038 nan 8.190 nan 0.000 0.442 138 P HA 0.364 nan 4.420 nan 0.000 0.282 138 P C -1.282 176.095 177.300 0.127 0.000 1.249 138 P CA -0.266 62.866 63.100 0.054 0.000 0.806 138 P CB 0.988 32.598 31.700 -0.150 0.000 0.984 139 F N 0.657 120.535 119.950 -0.120 0.000 2.482 139 F HA 0.654 5.182 4.527 0.001 0.000 0.331 139 F C -0.950 174.719 175.800 -0.219 0.000 1.115 139 F CA -1.587 56.258 58.000 -0.259 0.000 0.955 139 F CB 0.818 39.438 39.000 -0.633 0.000 1.136 139 F HN -0.027 nan 8.300 nan 0.000 0.452 140 V N 3.052 122.904 119.914 -0.105 0.000 2.667 140 V HA 1.006 5.126 4.120 0.001 0.000 0.308 140 V C 0.257 176.260 176.094 -0.152 0.000 1.048 140 V CA 0.006 62.215 62.300 -0.153 0.000 0.928 140 V CB 0.998 32.809 31.823 -0.020 0.000 1.004 140 V HN 1.322 nan 8.190 nan 0.000 0.444 141 G N 3.356 112.010 108.800 -0.244 0.000 2.450 141 G HA2 0.526 4.487 3.960 0.001 0.000 0.273 141 G HA3 0.526 4.487 3.960 0.001 0.000 0.273 141 G C -1.576 173.174 174.900 -0.249 0.000 1.221 141 G CA -0.868 44.123 45.100 -0.182 0.000 0.900 141 G HN 0.520 nan 8.290 nan 0.000 0.483 142 R N -1.064 119.314 120.500 -0.203 0.000 2.744 142 R HA 0.692 5.033 4.340 0.001 0.000 0.279 142 R C -1.363 174.712 176.300 -0.376 0.000 0.977 142 R CA -0.688 55.243 56.100 -0.281 0.000 0.906 142 R CB 2.727 32.895 30.300 -0.220 0.000 1.197 142 R HN 0.348 nan 8.270 nan 0.000 0.463 143 V N 2.842 122.495 119.914 -0.435 0.000 2.555 143 V HA 0.400 4.520 4.120 0.001 0.000 0.302 143 V C -0.581 175.212 176.094 -0.501 0.000 1.038 143 V CA -0.850 61.230 62.300 -0.368 0.000 0.887 143 V CB 1.813 33.525 31.823 -0.184 0.000 0.991 143 V HN 0.686 nan 8.190 nan 0.000 0.434 144 H N 4.745 123.855 119.070 0.066 0.000 2.547 144 H HA 0.642 5.198 4.556 0.001 0.000 0.342 144 H C -0.837 174.632 175.328 0.236 0.000 1.048 144 H CA -0.403 55.720 56.048 0.126 0.000 1.204 144 H CB 2.216 32.029 29.762 0.086 0.000 1.493 144 H HN 0.461 nan 8.280 nan 0.000 0.511 145 I N 1.357 122.121 120.570 0.323 0.000 2.689 145 I HA 0.594 4.765 4.170 0.001 0.000 0.299 145 I C 0.276 176.560 176.117 0.278 0.000 1.059 145 I CA -0.713 60.728 61.300 0.235 0.000 1.055 145 I CB 2.637 40.718 38.000 0.136 0.000 1.243 145 I HN 0.648 nan 8.210 nan 0.000 0.425 146 G N 3.855 112.665 108.800 0.017 0.000 2.720 146 G HA2 0.704 4.664 3.960 0.001 0.000 0.295 146 G HA3 0.704 4.664 3.960 0.001 0.000 0.295 146 G C -2.069 172.675 174.900 -0.259 0.000 1.437 146 G CA -0.454 44.618 45.100 -0.047 0.000 0.886 146 G HN 0.629 nan 8.290 nan 0.000 0.509 147 Y N -1.189 119.058 120.300 -0.088 0.000 2.604 147 Y HA 0.682 5.232 4.550 0.001 0.000 0.331 147 Y C -1.607 174.389 175.900 0.161 0.000 1.158 147 Y CA -1.646 56.385 58.100 -0.115 0.000 1.056 147 Y CB 1.384 39.753 38.460 -0.152 0.000 1.330 147 Y HN 0.476 nan 8.280 nan 0.000 0.457 148 L N 5.393 126.831 121.223 0.358 0.000 2.288 148 L HA 0.423 4.764 4.340 0.001 0.000 0.283 148 L C -2.242 174.769 176.870 0.235 0.000 1.072 148 L CA -1.976 52.994 54.840 0.218 0.000 0.862 148 L CB 1.331 43.507 42.059 0.195 0.000 1.245 148 L HN 0.463 nan 8.230 nan 0.000 0.432 149 P HA -0.074 nan 4.420 nan 0.000 0.267 149 P C -0.772 176.607 177.300 0.132 0.000 1.200 149 P CA 0.019 63.286 63.100 0.279 0.000 0.772 149 P CB 0.765 32.665 31.700 0.332 0.000 0.855 150 N N 1.805 120.570 118.700 0.109 0.000 3.040 150 N HA 0.076 4.816 4.740 0.001 0.000 0.305 150 N C 0.168 175.718 175.510 0.066 0.000 1.611 150 N CA -0.438 52.651 53.050 0.065 0.000 1.049 150 N CB -0.118 38.397 38.487 0.047 0.000 1.342 150 N HN 0.229 nan 8.380 nan 0.000 0.497 151 K N -0.944 119.506 120.400 0.083 0.000 3.409 151 K HA -0.228 4.092 4.320 0.001 0.000 0.416 151 K C -0.497 176.177 176.600 0.122 0.000 0.454 151 K CA 1.432 57.774 56.287 0.093 0.000 1.833 151 K CB -0.814 31.724 32.500 0.065 0.000 0.856 151 K HN 0.444 nan 8.250 nan 0.000 0.446 152 Q N 1.041 120.905 119.800 0.107 0.000 2.286 152 Q HA 0.414 4.755 4.340 0.001 0.000 0.257 152 Q C -0.500 175.599 176.000 0.165 0.000 0.941 152 Q CA -0.223 55.646 55.803 0.111 0.000 0.912 152 Q CB 1.652 30.421 28.738 0.053 0.000 1.192 152 Q HN 0.058 nan 8.270 nan 0.000 0.410 153 V N 3.292 123.327 119.914 0.202 0.000 2.919 153 V HA 0.475 4.595 4.120 0.001 0.000 0.316 153 V C -0.330 175.894 176.094 0.217 0.000 1.077 153 V CA -0.893 61.571 62.300 0.272 0.000 0.977 153 V CB 2.090 34.075 31.823 0.269 0.000 1.039 153 V HN 0.642 nan 8.190 nan 0.000 0.441 154 L N 1.660 123.003 121.223 0.200 0.000 2.329 154 L HA 0.722 5.062 4.340 0.001 0.000 0.279 154 L C 0.662 177.652 176.870 0.201 0.000 1.014 154 L CA -0.408 54.517 54.840 0.142 0.000 0.814 154 L CB 1.664 43.706 42.059 -0.028 0.000 1.257 154 L HN 0.840 nan 8.230 nan 0.000 0.424 155 G N 2.922 111.870 108.800 0.247 0.000 2.483 155 G HA2 0.233 4.194 3.960 0.001 0.000 0.248 155 G HA3 0.233 4.194 3.960 0.001 0.000 0.248 155 G C 0.908 175.877 174.900 0.116 0.000 1.248 155 G CA -0.505 44.702 45.100 0.179 0.000 0.838 155 G HN 0.735 nan 8.290 nan 0.000 0.566 156 L N 1.412 122.678 121.223 0.071 0.000 1.971 156 L HA -0.206 4.134 4.340 0.001 0.000 0.215 156 L C 3.199 180.107 176.870 0.062 0.000 1.072 156 L CA 1.891 56.769 54.840 0.064 0.000 0.758 156 L CB -0.641 41.442 42.059 0.040 0.000 0.889 156 L HN 0.566 nan 8.230 nan 0.000 0.433 157 S N -0.269 115.467 115.700 0.061 0.000 2.368 157 S HA -0.240 4.231 4.470 0.001 0.000 0.226 157 S C 1.942 176.576 174.600 0.057 0.000 1.044 157 S CA 1.606 59.840 58.200 0.057 0.000 1.062 157 S CB -0.225 63.012 63.200 0.062 0.000 0.931 157 S HN 0.240 nan 8.310 nan 0.000 0.440 158 K N 1.104 121.547 120.400 0.071 0.000 2.032 158 K HA 0.002 4.322 4.320 0.001 0.000 0.209 158 K C 1.953 178.579 176.600 0.043 0.000 1.048 158 K CA 0.789 57.110 56.287 0.056 0.000 0.927 158 K CB -0.952 31.588 32.500 0.067 0.000 0.712 158 K HN 0.226 nan 8.250 nan 0.000 0.441 159 L N 0.463 121.716 121.223 0.051 0.000 2.012 159 L HA -0.143 4.197 4.340 0.001 0.000 0.210 159 L C 1.981 178.873 176.870 0.037 0.000 1.073 159 L CA 2.193 57.059 54.840 0.043 0.000 0.748 159 L CB -0.976 41.123 42.059 0.067 0.000 0.891 159 L HN 0.198 nan 8.230 nan 0.000 0.431 160 A N -0.795 122.048 122.820 0.038 0.000 1.933 160 A HA -0.240 4.081 4.320 0.001 0.000 0.218 160 A C 2.529 180.127 177.584 0.024 0.000 1.175 160 A CA 1.751 53.805 52.037 0.028 0.000 0.628 160 A CB -0.619 18.401 19.000 0.033 0.000 0.814 160 A HN 0.490 nan 8.150 nan 0.000 0.444 161 R N -0.378 120.137 120.500 0.026 0.000 2.075 161 R HA -0.049 4.291 4.340 0.001 0.000 0.232 161 R C 1.929 178.237 176.300 0.012 0.000 1.126 161 R CA 1.496 57.604 56.100 0.014 0.000 0.963 161 R CB -0.368 29.939 30.300 0.012 0.000 0.858 161 R HN 0.589 nan 8.270 nan 0.000 0.435 162 I N 0.125 120.718 120.570 0.037 0.000 2.163 162 I HA -0.290 3.880 4.170 0.001 0.000 0.243 162 I C 2.172 178.368 176.117 0.131 0.000 1.085 162 I CA 1.167 62.523 61.300 0.093 0.000 1.347 162 I CB -0.232 37.821 38.000 0.088 0.000 1.044 162 I HN 0.045 nan 8.210 nan 0.000 0.408 163 V N 0.664 120.616 119.914 0.063 0.000 2.343 163 V HA -0.291 3.830 4.120 0.001 0.000 0.247 163 V C 2.490 178.593 176.094 0.015 0.000 1.051 163 V CA 2.194 64.515 62.300 0.036 0.000 1.036 163 V CB -0.639 31.174 31.823 -0.017 0.000 0.654 163 V HN 0.426 nan 8.190 nan 0.000 0.451 164 E N 0.475 120.670 120.200 -0.008 0.000 2.031 164 E HA -0.208 4.142 4.350 0.001 0.000 0.193 164 E C 2.037 178.584 176.600 -0.088 0.000 0.994 164 E CA 1.685 58.061 56.400 -0.040 0.000 0.800 164 E CB -0.359 29.325 29.700 -0.027 0.000 0.752 164 E HN 0.559 nan 8.360 nan 0.000 0.447 165 I N -0.278 120.226 120.570 -0.109 0.000 2.143 165 I HA -0.345 3.826 4.170 0.001 0.000 0.245 165 I C 1.684 177.596 176.117 -0.341 0.000 1.068 165 I CA 1.618 62.767 61.300 -0.252 0.000 1.326 165 I CB -0.284 37.505 38.000 -0.350 0.000 1.028 165 I HN 0.277 nan 8.210 nan 0.000 0.412 166 Y N -0.235 119.994 120.300 -0.118 0.000 2.503 166 Y HA -0.055 4.496 4.550 0.001 0.000 0.278 166 Y C 2.740 178.550 175.900 -0.150 0.000 1.111 166 Y CA 0.729 58.751 58.100 -0.129 0.000 1.270 166 Y CB -0.153 38.258 38.460 -0.081 0.000 1.063 166 Y HN 0.183 nan 8.280 nan 0.000 0.548 167 S N 0.079 115.770 115.700 -0.016 0.000 2.425 167 S HA 0.006 4.477 4.470 0.001 0.000 0.225 167 S C 1.066 175.566 174.600 -0.167 0.000 1.024 167 S CA 0.084 58.219 58.200 -0.108 0.000 0.951 167 S CB -0.179 62.933 63.200 -0.148 0.000 0.796 167 S HN 0.205 nan 8.310 nan 0.000 0.498 168 R N 2.961 123.352 120.500 -0.180 0.000 3.701 168 R HA 0.376 4.717 4.340 0.001 0.000 0.210 168 R C -0.101 176.034 176.300 -0.276 0.000 1.598 168 R CA -0.002 55.974 56.100 -0.206 0.000 1.427 168 R CB -0.648 29.507 30.300 -0.242 0.000 1.339 168 R HN 0.671 nan 8.270 nan 0.000 0.720 169 R N -0.928 119.422 120.500 -0.249 0.000 2.828 169 R HA 0.222 4.562 4.340 0.001 0.000 0.280 169 R C -1.141 175.128 176.300 -0.052 0.000 1.020 169 R CA -1.023 54.850 56.100 -0.377 0.000 0.855 169 R CB 0.443 30.081 30.300 -1.103 0.000 1.278 169 R HN 0.049 nan 8.270 nan 0.000 0.495 170 L N 2.094 123.418 121.223 0.168 0.000 2.559 170 L HA 0.128 4.469 4.340 0.001 0.000 0.274 170 L C 0.153 177.131 176.870 0.179 0.000 1.205 170 L CA 0.372 55.341 54.840 0.216 0.000 0.907 170 L CB 0.060 42.279 42.059 0.267 0.000 1.153 170 L HN 0.548 nan 8.230 nan 0.000 0.490 171 Q N 2.409 122.335 119.800 0.210 0.000 2.687 171 Q HA 0.632 4.972 4.340 0.001 0.000 0.305 171 Q C -1.383 174.718 176.000 0.168 0.000 1.006 171 Q CA -0.722 55.210 55.803 0.215 0.000 0.763 171 Q CB 3.103 31.999 28.738 0.264 0.000 1.506 171 Q HN 0.342 nan 8.270 nan 0.000 0.459 172 V N 1.634 121.607 119.914 0.098 0.000 2.524 172 V HA 0.109 4.229 4.120 0.001 0.000 0.297 172 V C 1.050 177.146 176.094 0.003 0.000 1.035 172 V CA -0.253 61.998 62.300 -0.081 0.000 0.867 172 V CB 1.711 33.472 31.823 -0.104 0.000 1.004 172 V HN 0.774 nan 8.190 nan 0.000 0.426 173 Q N 2.468 122.209 119.800 -0.098 0.000 2.103 173 Q HA -0.315 4.025 4.340 0.001 0.000 0.213 173 Q C 1.628 177.659 176.000 0.051 0.000 1.008 173 Q CA 2.869 58.709 55.803 0.062 0.000 0.879 173 Q CB 0.240 28.980 28.738 0.003 0.000 0.946 173 Q HN 0.891 nan 8.270 nan 0.000 0.413 174 E N -0.217 119.981 120.200 -0.003 0.000 2.097 174 E HA -0.229 4.122 4.350 0.001 0.000 0.196 174 E C 1.855 178.458 176.600 0.005 0.000 1.000 174 E CA 1.559 57.960 56.400 0.002 0.000 0.804 174 E CB -0.231 29.462 29.700 -0.011 0.000 0.740 174 E HN 0.283 nan 8.360 nan 0.000 0.454 175 R N 0.147 120.654 120.500 0.011 0.000 2.073 175 R HA -0.069 4.272 4.340 0.001 0.000 0.229 175 R C 2.235 178.529 176.300 -0.009 0.000 1.120 175 R CA 0.830 56.934 56.100 0.007 0.000 0.967 175 R CB -0.268 30.050 30.300 0.030 0.000 0.862 175 R HN 0.236 nan 8.270 nan 0.000 0.436 176 L N 1.076 122.319 121.223 0.033 0.000 2.042 176 L HA -0.133 4.208 4.340 0.001 0.000 0.210 176 L C 1.843 178.684 176.870 -0.049 0.000 1.076 176 L CA 2.123 56.973 54.840 0.017 0.000 0.749 176 L CB -0.839 41.283 42.059 0.105 0.000 0.893 176 L HN 0.136 nan 8.230 nan 0.000 0.432 177 T N -0.441 114.105 114.554 -0.013 0.000 2.622 177 T HA -0.270 4.080 4.350 0.001 0.000 0.266 177 T C 1.929 176.582 174.700 -0.079 0.000 1.047 177 T CA 1.989 64.072 62.100 -0.028 0.000 1.159 177 T CB -0.281 68.591 68.868 0.007 0.000 0.863 177 T HN 0.309 nan 8.240 nan 0.000 0.422 178 K N 0.614 120.968 120.400 -0.076 0.000 2.103 178 K HA -0.123 4.198 4.320 0.001 0.000 0.207 178 K C 2.553 179.047 176.600 -0.177 0.000 1.048 178 K CA 1.237 57.465 56.287 -0.099 0.000 0.930 178 K CB -0.033 32.427 32.500 -0.066 0.000 0.716 178 K HN 0.430 nan 8.250 nan 0.000 0.444 179 Q N 0.045 119.687 119.800 -0.263 0.000 2.079 179 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 179 Q C 2.105 177.722 176.000 -0.637 0.000 0.974 179 Q CA 1.394 56.885 55.803 -0.521 0.000 0.840 179 Q CB -0.034 28.247 28.738 -0.762 0.000 0.898 179 Q HN 0.361 nan 8.270 nan 0.000 0.430 180 I N 0.748 121.042 120.570 -0.460 0.000 2.226 180 I HA -0.266 3.905 4.170 0.001 0.000 0.245 180 I C 2.452 178.447 176.117 -0.204 0.000 1.100 180 I CA 0.876 62.002 61.300 -0.291 0.000 1.374 180 I CB -0.458 37.454 38.000 -0.147 0.000 1.057 180 I HN 0.155 nan 8.210 nan 0.000 0.413 181 A N 0.678 123.388 122.820 -0.183 0.000 1.858 181 A HA -0.160 4.161 4.320 0.001 0.000 0.216 181 A C 2.433 179.923 177.584 -0.157 0.000 1.190 181 A CA 1.922 53.862 52.037 -0.161 0.000 0.617 181 A CB -1.016 17.900 19.000 -0.141 0.000 0.827 181 A HN 0.233 nan 8.150 nan 0.000 0.443 182 V N -0.138 119.681 119.914 -0.158 0.000 2.427 182 V HA -0.221 3.899 4.120 0.001 0.000 0.248 182 V C 3.035 179.064 176.094 -0.109 0.000 1.051 182 V CA 1.830 64.056 62.300 -0.123 0.000 1.048 182 V CB -1.264 30.492 31.823 -0.112 0.000 0.666 182 V HN 0.626 nan 8.190 nan 0.000 0.456 183 A N 0.128 122.869 122.820 -0.132 0.000 1.902 183 A HA -0.181 4.140 4.320 0.001 0.000 0.217 183 A C 2.175 179.718 177.584 -0.069 0.000 1.181 183 A CA 1.971 53.975 52.037 -0.055 0.000 0.623 183 A CB -0.526 18.478 19.000 0.006 0.000 0.818 183 A HN 0.518 nan 8.150 nan 0.000 0.443 184 I N -0.472 120.031 120.570 -0.112 0.000 2.252 184 I HA -0.199 3.972 4.170 0.001 0.000 0.245 184 I C 2.483 178.501 176.117 -0.166 0.000 1.102 184 I CA 1.675 62.880 61.300 -0.158 0.000 1.385 184 I CB -0.750 37.132 38.000 -0.197 0.000 1.064 184 I HN 0.253 nan 8.210 nan 0.000 0.414 185 T N 0.329 114.801 114.554 -0.136 0.000 2.788 185 T HA -0.165 4.185 4.350 0.001 0.000 0.268 185 T C 1.717 176.368 174.700 -0.082 0.000 1.044 185 T CA 1.346 63.380 62.100 -0.110 0.000 1.139 185 T CB -0.246 68.568 68.868 -0.090 0.000 0.867 185 T HN 0.440 nan 8.240 nan 0.000 0.454 186 E N 1.302 121.462 120.200 -0.068 0.000 2.072 186 E HA 0.041 4.391 4.350 0.001 0.000 0.190 186 E C 2.269 178.840 176.600 -0.049 0.000 0.982 186 E CA 0.881 57.254 56.400 -0.046 0.000 0.803 186 E CB -0.145 29.538 29.700 -0.028 0.000 0.755 186 E HN 0.449 nan 8.360 nan 0.000 0.453 187 A N 0.260 123.043 122.820 -0.062 0.000 2.235 187 A HA 0.074 4.394 4.320 0.001 0.000 0.208 187 A C 1.597 179.132 177.584 -0.082 0.000 1.172 187 A CA 0.606 52.605 52.037 -0.064 0.000 0.786 187 A CB 0.001 18.964 19.000 -0.062 0.000 0.804 187 A HN 0.167 nan 8.150 nan 0.000 0.479 188 L N -3.740 117.427 121.223 -0.092 0.000 3.617 188 L HA 0.112 4.453 4.340 0.001 0.000 0.336 188 L C -0.029 176.809 176.870 -0.053 0.000 1.141 188 L CA -0.219 54.567 54.840 -0.090 0.000 1.225 188 L CB 0.280 42.233 42.059 -0.177 0.000 1.725 188 L HN 0.229 nan 8.230 nan 0.000 0.621 189 Q N 1.071 120.841 119.800 -0.049 0.000 2.443 189 Q HA -0.151 4.189 4.340 0.001 0.000 0.337 189 Q C -2.301 173.693 176.000 -0.009 0.000 1.401 189 Q CA 0.382 56.170 55.803 -0.026 0.000 0.943 189 Q CB -1.355 27.375 28.738 -0.014 0.000 1.177 189 Q HN 0.302 nan 8.270 nan 0.000 0.394 190 P HA 0.227 nan 4.420 nan 0.000 0.278 190 P C -0.020 177.310 177.300 0.050 0.000 1.266 190 P CA 0.089 63.211 63.100 0.036 0.000 0.807 190 P CB 1.159 32.880 31.700 0.035 0.000 1.094 191 A N 0.361 123.232 122.820 0.085 0.000 2.167 191 A HA 0.396 4.717 4.320 0.001 0.000 0.214 191 A C 1.048 178.701 177.584 0.115 0.000 1.151 191 A CA 1.296 53.381 52.037 0.081 0.000 0.735 191 A CB -0.994 18.051 19.000 0.075 0.000 0.802 191 A HN 0.806 nan 8.150 nan 0.000 0.467 192 G N -2.451 106.437 108.800 0.147 0.000 2.411 192 G HA2 0.494 4.455 3.960 0.001 0.000 0.295 192 G HA3 0.494 4.455 3.960 0.001 0.000 0.295 192 G C -1.616 173.250 174.900 -0.055 0.000 1.542 192 G CA 0.227 45.440 45.100 0.188 0.000 0.814 192 G HN 1.160 nan 8.290 nan 0.000 0.557 193 V N -0.228 119.411 119.914 -0.459 0.000 2.969 193 V HA 0.977 5.098 4.120 0.001 0.000 0.304 193 V C -0.226 175.146 176.094 -1.204 0.000 1.192 193 V CA 0.441 62.223 62.300 -0.863 0.000 0.962 193 V CB 2.068 33.669 31.823 -0.370 0.000 1.045 193 V HN 2.023 nan 8.190 nan 0.000 0.428 194 G N 3.833 111.754 108.800 -1.465 0.000 2.638 194 G HA2 0.698 4.659 3.960 0.001 0.000 0.302 194 G HA3 0.698 4.659 3.960 0.001 0.000 0.302 194 G C -1.825 172.785 174.900 -0.483 0.000 1.365 194 G CA -0.598 43.925 45.100 -0.961 0.000 0.987 194 G HN 1.083 nan 8.290 nan 0.000 0.495 195 V N 1.256 121.097 119.914 -0.122 0.000 2.760 195 V HA 0.674 4.794 4.120 0.001 0.000 0.309 195 V C -0.615 175.588 176.094 0.182 0.000 1.077 195 V CA -0.685 61.648 62.300 0.055 0.000 0.910 195 V CB 1.945 33.754 31.823 -0.024 0.000 1.008 195 V HN 0.652 nan 8.190 nan 0.000 0.424 196 V N 5.567 125.642 119.914 0.268 0.000 2.709 196 V HA 0.603 4.723 4.120 0.001 0.000 0.308 196 V C -0.686 175.508 176.094 0.166 0.000 1.062 196 V CA -0.418 62.028 62.300 0.243 0.000 0.901 196 V CB 2.183 34.190 31.823 0.306 0.000 1.003 196 V HN 0.718 nan 8.190 nan 0.000 0.425 197 I N 4.074 124.711 120.570 0.111 0.000 2.498 197 I HA 0.539 4.709 4.170 0.001 0.000 0.290 197 I C -0.506 175.657 176.117 0.077 0.000 1.032 197 I CA -0.519 60.811 61.300 0.050 0.000 1.073 197 I CB 2.283 40.310 38.000 0.044 0.000 1.251 197 I HN 0.791 nan 8.210 nan 0.000 0.426 198 E N 5.837 126.067 120.200 0.050 0.000 2.199 198 E HA 0.858 5.208 4.350 0.001 0.000 0.265 198 E C -1.388 175.230 176.600 0.030 0.000 0.882 198 E CA -0.966 55.473 56.400 0.066 0.000 0.759 198 E CB 2.644 32.400 29.700 0.092 0.000 1.148 198 E HN 0.617 nan 8.360 nan 0.000 0.412 199 A N 2.450 125.300 122.820 0.050 0.000 2.572 199 A HA 0.614 4.934 4.320 0.001 0.000 0.295 199 A C -0.792 176.792 177.584 -0.000 0.000 1.072 199 A CA -0.811 51.232 52.037 0.009 0.000 0.691 199 A CB 2.187 21.222 19.000 0.059 0.000 1.291 199 A HN 0.493 nan 8.150 nan 0.000 0.404 200 T N 2.335 116.869 114.554 -0.034 0.000 2.767 200 T HA 0.441 4.791 4.350 0.001 0.000 0.284 200 T C -0.661 174.007 174.700 -0.054 0.000 0.973 200 T CA -0.009 62.094 62.100 0.004 0.000 0.996 200 T CB 0.033 68.909 68.868 0.015 0.000 0.927 200 T HN 0.501 nan 8.240 nan 0.000 0.456 201 H N 4.030 123.130 119.070 0.050 0.000 2.556 201 H HA 0.224 4.780 4.556 0.001 0.000 0.310 201 H C 0.732 176.071 175.328 0.019 0.000 1.057 201 H CA -0.393 55.680 56.048 0.042 0.000 1.264 201 H CB 1.370 31.099 29.762 -0.055 0.000 1.404 201 H HN 0.567 nan 8.280 nan 0.000 0.462 202 M N 2.436 122.104 119.600 0.114 0.000 2.632 202 M HA -0.100 4.380 4.480 0.001 0.000 0.256 202 M C 1.742 178.057 176.300 0.025 0.000 1.080 202 M CA 0.819 56.157 55.300 0.063 0.000 1.084 202 M CB 0.011 32.645 32.600 0.058 0.000 1.439 202 M HN 0.627 nan 8.290 nan 0.000 0.509 203 C N -1.574 117.725 119.300 -0.001 0.000 2.559 203 C HA 0.345 4.805 4.460 0.001 0.000 0.300 203 C C 1.484 176.401 174.990 -0.122 0.000 1.288 203 C CA -0.442 58.488 59.018 -0.147 0.000 1.699 203 C CB -1.308 26.199 27.740 -0.388 0.000 1.819 203 C HN 0.682 nan 8.230 nan 0.000 0.600 204 M N -1.060 118.519 119.600 -0.034 0.000 2.109 204 M HA 0.170 4.650 4.480 0.001 0.000 0.372 204 M C 1.064 177.365 176.300 0.002 0.000 0.840 204 M CA 0.392 55.680 55.300 -0.020 0.000 1.128 204 M CB 0.621 33.217 32.600 -0.007 0.000 2.136 204 M HN 0.211 nan 8.290 nan 0.000 0.723 205 V N 0.960 120.882 119.914 0.013 0.000 2.278 205 V HA -0.133 3.987 4.120 0.001 0.000 0.238 205 V C 2.072 178.173 176.094 0.011 0.000 1.039 205 V CA 1.770 64.080 62.300 0.018 0.000 1.017 205 V CB -0.448 31.390 31.823 0.025 0.000 0.657 205 V HN 0.425 nan 8.190 nan 0.000 0.462 206 M N -0.775 118.831 119.600 0.010 0.000 2.115 206 M HA 0.009 4.490 4.480 0.001 0.000 0.261 206 M C 1.502 177.804 176.300 0.003 0.000 1.079 206 M CA 1.410 56.716 55.300 0.010 0.000 1.143 206 M CB -0.309 32.301 32.600 0.016 0.000 1.332 206 M HN 0.162 nan 8.290 nan 0.000 0.421 207 R N -0.359 120.135 120.500 -0.009 0.000 2.828 207 R HA 0.225 4.565 4.340 0.001 0.000 0.270 207 R C 1.304 177.594 176.300 -0.017 0.000 1.244 207 R CA 0.461 56.551 56.100 -0.017 0.000 1.143 207 R CB -0.394 29.876 30.300 -0.051 0.000 1.128 207 R HN 0.513 nan 8.270 nan 0.000 0.587 208 G N -1.138 107.653 108.800 -0.015 0.000 2.746 208 G HA2 -0.394 3.567 3.960 0.001 0.000 0.236 208 G HA3 -0.394 3.567 3.960 0.001 0.000 0.236 208 G C 0.654 175.553 174.900 -0.000 0.000 1.172 208 G CA 1.194 46.288 45.100 -0.009 0.000 0.736 208 G HN 0.722 nan 8.290 nan 0.000 0.519 209 V N -3.542 116.373 119.914 0.001 0.000 6.801 209 V HA 0.321 4.442 4.120 0.001 0.000 0.070 209 V C -0.862 175.235 176.094 0.006 0.000 0.950 209 V CA 1.862 64.165 62.300 0.005 0.000 0.738 209 V CB -0.227 31.599 31.823 0.005 0.000 0.625 209 V HN 1.436 nan 8.190 nan 0.000 0.760 210 Q N 1.338 121.142 119.800 0.006 0.000 4.095 210 Q HA 0.306 4.646 4.340 0.001 0.000 0.145 210 Q C -1.428 174.577 176.000 0.009 0.000 0.849 210 Q CA 0.047 55.855 55.803 0.008 0.000 0.832 210 Q CB 0.670 29.413 28.738 0.009 0.000 1.511 210 Q HN 0.833 nan 8.270 nan 0.000 0.477 211 K N 2.776 123.182 120.400 0.010 0.000 3.022 211 K HA 0.309 4.630 4.320 0.001 0.000 0.178 211 K C 0.911 177.523 176.600 0.020 0.000 1.089 211 K CA -0.134 56.160 56.287 0.013 0.000 0.916 211 K CB 0.652 33.158 32.500 0.010 0.000 1.159 211 K HN 0.355 nan 8.250 nan 0.000 0.592 212 M N 0.335 119.947 119.600 0.020 0.000 2.562 212 M HA -0.020 4.461 4.480 0.001 0.000 0.257 212 M C 0.853 177.168 176.300 0.025 0.000 1.099 212 M CA 1.364 56.679 55.300 0.025 0.000 1.099 212 M CB 0.001 32.614 32.600 0.022 0.000 1.427 212 M HN 0.417 nan 8.290 nan 0.000 0.489 213 N N -0.072 118.640 118.700 0.021 0.000 2.166 213 N HA -0.104 4.637 4.740 0.001 0.000 0.186 213 N C 0.605 176.130 175.510 0.024 0.000 1.019 213 N CA 0.525 53.586 53.050 0.019 0.000 0.856 213 N CB -0.000 38.496 38.487 0.015 0.000 0.993 213 N HN 0.262 nan 8.380 nan 0.000 0.426 214 S N 0.824 116.540 115.700 0.027 0.000 2.558 214 S HA 0.034 4.505 4.470 0.001 0.000 0.291 214 S C -0.349 174.281 174.600 0.050 0.000 1.306 214 S CA 0.321 58.541 58.200 0.034 0.000 1.056 214 S CB 0.380 63.600 63.200 0.032 0.000 0.836 214 S HN 0.068 nan 8.310 nan 0.000 0.504 215 K N 2.603 123.034 120.400 0.051 0.000 2.443 215 K HA 0.411 4.732 4.320 0.001 0.000 0.252 215 K C -1.053 175.592 176.600 0.075 0.000 0.933 215 K CA -0.371 55.955 56.287 0.065 0.000 0.792 215 K CB 2.112 34.640 32.500 0.046 0.000 1.185 215 K HN 0.524 nan 8.250 nan 0.000 0.425 216 T N 2.185 116.809 114.554 0.117 0.000 2.749 216 T HA 0.394 4.744 4.350 0.001 0.000 0.287 216 T C -0.632 174.122 174.700 0.090 0.000 0.970 216 T CA -0.611 61.551 62.100 0.104 0.000 0.980 216 T CB 0.674 69.639 68.868 0.162 0.000 0.924 216 T HN 0.140 nan 8.240 nan 0.000 0.456 217 V N 4.731 124.683 119.914 0.063 0.000 2.459 217 V HA 0.694 4.814 4.120 0.001 0.000 0.295 217 V C 0.467 176.597 176.094 0.060 0.000 1.029 217 V CA -0.783 61.557 62.300 0.066 0.000 0.874 217 V CB 1.600 33.456 31.823 0.056 0.000 0.985 217 V HN 1.090 nan 8.190 nan 0.000 0.438 218 T N 0.902 115.499 114.554 0.071 0.000 2.906 218 T HA 0.895 5.245 4.350 0.001 0.000 0.295 218 T C -0.453 174.294 174.700 0.078 0.000 1.075 218 T CA -0.623 61.513 62.100 0.061 0.000 1.005 218 T CB 2.073 70.973 68.868 0.052 0.000 1.136 218 T HN 0.920 nan 8.240 nan 0.000 0.498 219 S N -0.084 115.658 115.700 0.069 0.000 2.565 219 S HA 0.783 5.253 4.470 0.001 0.000 0.269 219 S C -1.307 173.327 174.600 0.057 0.000 1.153 219 S CA -0.893 57.360 58.200 0.089 0.000 0.835 219 S CB 1.768 65.045 63.200 0.128 0.000 1.122 219 S HN 0.931 nan 8.310 nan 0.000 0.462 220 T N 2.814 117.395 114.554 0.045 0.000 3.011 220 T HA 0.546 4.896 4.350 0.001 0.000 0.303 220 T C -1.195 173.500 174.700 -0.009 0.000 0.997 220 T CA -0.591 61.512 62.100 0.006 0.000 1.007 220 T CB 1.189 70.039 68.868 -0.030 0.000 1.017 220 T HN 0.644 nan 8.240 nan 0.000 0.443 221 M N 4.658 124.267 119.600 0.015 0.000 2.190 221 M HA 0.538 5.018 4.480 0.001 0.000 0.312 221 M C -1.074 175.239 176.300 0.022 0.000 0.990 221 M CA -0.479 54.840 55.300 0.033 0.000 0.927 221 M CB 1.340 34.015 32.600 0.125 0.000 1.571 221 M HN 0.445 nan 8.290 nan 0.000 0.427 222 L N 1.056 122.268 121.223 -0.018 0.000 2.323 222 L HA 0.962 5.302 4.340 0.001 0.000 0.265 222 L C 1.031 177.931 176.870 0.051 0.000 1.012 222 L CA -0.702 54.135 54.840 -0.005 0.000 0.820 222 L CB 1.794 43.820 42.059 -0.056 0.000 1.334 222 L HN 0.916 nan 8.230 nan 0.000 0.427 223 G N 0.775 109.605 108.800 0.051 0.000 2.550 223 G HA2 -0.298 3.663 3.960 0.001 0.000 0.277 223 G HA3 -0.298 3.663 3.960 0.001 0.000 0.277 223 G C 0.833 175.798 174.900 0.108 0.000 1.190 223 G CA 0.606 45.750 45.100 0.075 0.000 0.971 223 G HN 1.000 nan 8.290 nan 0.000 0.559 224 V N -2.449 117.544 119.914 0.132 0.000 2.594 224 V HA 0.040 4.160 4.120 0.001 0.000 0.253 224 V C 2.502 178.641 176.094 0.075 0.000 1.069 224 V CA 2.854 65.201 62.300 0.079 0.000 1.082 224 V CB -0.978 30.867 31.823 0.036 0.000 0.680 224 V HN 0.631 nan 8.190 nan 0.000 0.469 225 F N 0.514 120.443 119.950 -0.036 0.000 2.408 225 F HA 0.005 4.532 4.527 0.001 0.000 0.300 225 F C 2.725 178.515 175.800 -0.017 0.000 1.090 225 F CA 1.923 59.896 58.000 -0.045 0.000 1.427 225 F CB -0.108 38.826 39.000 -0.110 0.000 1.070 225 F HN 0.098 nan 8.300 nan 0.000 0.549 226 R N 0.174 120.764 120.500 0.151 0.000 2.103 226 R HA -0.034 4.307 4.340 0.001 0.000 0.212 226 R C 1.943 178.274 176.300 0.051 0.000 1.107 226 R CA 0.793 56.946 56.100 0.088 0.000 1.025 226 R CB 0.021 30.360 30.300 0.065 0.000 0.929 226 R HN 0.043 nan 8.270 nan 0.000 0.456 227 E N 0.853 121.077 120.200 0.040 0.000 2.158 227 E HA -0.096 4.255 4.350 0.001 0.000 0.191 227 E C -0.147 176.456 176.600 0.004 0.000 0.982 227 E CA 0.725 57.136 56.400 0.020 0.000 0.823 227 E CB -0.181 29.529 29.700 0.018 0.000 0.766 227 E HN 0.251 nan 8.360 nan 0.000 0.468 228 D N 1.442 121.836 120.400 -0.010 0.000 2.443 228 D HA 0.073 4.713 4.640 0.001 0.000 0.221 228 D C -1.614 174.660 176.300 -0.043 0.000 1.097 228 D CA -2.491 51.490 54.000 -0.033 0.000 0.865 228 D CB 1.341 42.108 40.800 -0.054 0.000 1.034 228 D HN -0.204 nan 8.370 nan 0.000 0.511 229 P HA -0.206 nan 4.420 nan 0.000 0.218 229 P C 0.877 178.156 177.300 -0.036 0.000 1.146 229 P CA 0.855 63.943 63.100 -0.020 0.000 0.813 229 P CB 0.455 32.148 31.700 -0.010 0.000 0.778 230 K N -0.531 119.839 120.400 -0.050 0.000 2.103 230 K HA 0.011 4.332 4.320 0.001 0.000 0.204 230 K C 2.199 178.744 176.600 -0.092 0.000 1.052 230 K CA 1.176 57.428 56.287 -0.058 0.000 0.945 230 K CB -1.390 31.078 32.500 -0.053 0.000 0.722 230 K HN 0.162 nan 8.250 nan 0.000 0.443 231 T N 1.120 115.585 114.554 -0.149 0.000 2.777 231 T HA -0.093 4.258 4.350 0.001 0.000 0.266 231 T C 1.973 176.505 174.700 -0.281 0.000 1.040 231 T CA 1.010 62.942 62.100 -0.280 0.000 1.141 231 T CB -0.019 68.592 68.868 -0.429 0.000 0.868 231 T HN 0.239 nan 8.240 nan 0.000 0.444 232 R N 0.889 121.283 120.500 -0.176 0.000 2.091 232 R HA -0.132 4.208 4.340 0.001 0.000 0.238 232 R C 2.294 178.633 176.300 0.065 0.000 1.136 232 R CA 1.706 57.805 56.100 -0.002 0.000 0.959 232 R CB -0.105 30.219 30.300 0.040 0.000 0.856 232 R HN 0.496 nan 8.270 nan 0.000 0.437 233 E N -0.107 120.094 120.200 0.003 0.000 2.051 233 E HA -0.239 4.112 4.350 0.001 0.000 0.192 233 E C 1.907 178.500 176.600 -0.011 0.000 0.991 233 E CA 1.527 57.925 56.400 -0.004 0.000 0.799 233 E CB -0.046 29.642 29.700 -0.019 0.000 0.748 233 E HN 0.424 nan 8.360 nan 0.000 0.449 234 E N 0.077 120.266 120.200 -0.020 0.000 2.110 234 E HA -0.217 4.133 4.350 0.001 0.000 0.193 234 E C 1.836 178.457 176.600 0.035 0.000 0.988 234 E CA 0.825 57.217 56.400 -0.015 0.000 0.804 234 E CB -0.112 29.567 29.700 -0.035 0.000 0.745 234 E HN 0.218 nan 8.360 nan 0.000 0.458 235 F N 1.240 121.140 119.950 -0.084 0.000 2.113 235 F HA -0.084 4.444 4.527 0.001 0.000 0.297 235 F C 1.763 177.573 175.800 0.016 0.000 1.103 235 F CA 1.288 59.291 58.000 0.006 0.000 1.248 235 F CB -0.282 38.784 39.000 0.110 0.000 0.999 235 F HN -0.000 nan 8.300 nan 0.000 0.475 236 L N -0.562 120.534 121.223 -0.211 0.000 2.201 236 L HA -0.169 4.172 4.340 0.001 0.000 0.212 236 L C 2.243 178.970 176.870 -0.239 0.000 1.105 236 L CA 1.430 56.082 54.840 -0.314 0.000 0.775 236 L CB -1.006 40.981 42.059 -0.120 0.000 0.913 236 L HN 0.174 nan 8.230 nan 0.000 0.440 237 T N -0.171 114.294 114.554 -0.149 0.000 2.809 237 T HA -0.061 4.290 4.350 0.001 0.000 0.260 237 T C 1.747 176.370 174.700 -0.128 0.000 1.039 237 T CA 0.713 62.744 62.100 -0.114 0.000 1.141 237 T CB 0.008 68.835 68.868 -0.068 0.000 0.869 237 T HN 0.019 nan 8.240 nan 0.000 0.437 238 L N 1.555 122.705 121.223 -0.123 0.000 2.456 238 L HA 0.148 4.489 4.340 0.001 0.000 0.224 238 L C 2.018 178.796 176.870 -0.153 0.000 1.148 238 L CA 1.182 55.963 54.840 -0.098 0.000 0.825 238 L CB -0.925 41.116 42.059 -0.030 0.000 0.937 238 L HN 0.485 nan 8.230 nan 0.000 0.450 239 I N -4.813 115.587 120.570 -0.285 0.000 3.939 239 I HA 0.063 4.233 4.170 0.001 0.000 0.313 239 I C 2.484 178.401 176.117 -0.333 0.000 1.274 239 I CA 0.048 61.134 61.300 -0.357 0.000 1.301 239 I CB -0.230 37.402 38.000 -0.613 0.000 1.105 239 I HN -0.017 nan 8.210 nan 0.000 0.427 240 R N 1.888 122.223 120.500 -0.275 0.000 2.168 240 R HA -0.209 4.131 4.340 0.001 0.000 0.242 240 R C 1.638 177.849 176.300 -0.148 0.000 1.123 240 R CA 2.245 58.226 56.100 -0.197 0.000 0.928 240 R CB -0.429 29.786 30.300 -0.141 0.000 0.873 240 R HN 0.538 nan 8.270 nan 0.000 0.434 241 S N 0.000 115.632 115.700 -0.114 0.000 2.498 241 S HA 0.000 4.470 4.470 0.001 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 241 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517