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_E 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 30.298 30.300 -0.003 0.000 0.687 49 P HA 0.216 nan 4.420 nan 0.000 0.282 49 P C -0.555 176.757 177.300 0.019 0.000 1.262 49 P CA -0.493 62.619 63.100 0.019 0.000 0.773 49 P CB 0.914 32.620 31.700 0.009 0.000 0.879 50 R N 1.910 122.430 120.500 0.033 0.000 2.817 50 R HA 0.228 4.570 4.340 0.002 0.000 0.264 50 R C 0.165 176.480 176.300 0.025 0.000 1.009 50 R CA 0.597 56.713 56.100 0.026 0.000 1.133 50 R CB 0.264 30.593 30.300 0.049 0.000 1.013 50 R HN 0.795 nan 8.270 nan 0.000 0.453 51 S N 0.538 116.250 115.700 0.020 0.000 2.618 51 S HA 0.207 4.679 4.470 0.002 0.000 0.277 51 S C 0.272 174.885 174.600 0.022 0.000 1.138 51 S CA -1.102 57.109 58.200 0.019 0.000 0.844 51 S CB 1.709 64.916 63.200 0.013 0.000 1.127 51 S HN 0.623 nan 8.310 nan 0.000 0.474 52 E N 1.233 121.447 120.200 0.024 0.000 2.147 52 E HA -0.246 4.105 4.350 0.002 0.000 0.199 52 E C 1.576 178.190 176.600 0.024 0.000 1.005 52 E CA 1.846 58.262 56.400 0.027 0.000 0.810 52 E CB -0.248 29.467 29.700 0.025 0.000 0.736 52 E HN 0.867 nan 8.360 nan 0.000 0.460 53 E N 0.679 120.891 120.200 0.018 0.000 2.015 53 E HA -0.189 4.163 4.350 0.002 0.000 0.191 53 E C 1.494 178.103 176.600 0.015 0.000 0.991 53 E CA 1.316 57.725 56.400 0.016 0.000 0.802 53 E CB 0.084 29.791 29.700 0.011 0.000 0.759 53 E HN 0.091 nan 8.360 nan 0.000 0.447 54 D N 0.798 121.205 120.400 0.012 0.000 2.157 54 D HA -0.224 4.417 4.640 0.002 0.000 0.191 54 D C 1.682 177.989 176.300 0.011 0.000 1.004 54 D CA 1.120 55.124 54.000 0.006 0.000 0.854 54 D CB -0.655 40.146 40.800 0.002 0.000 0.936 54 D HN 0.231 nan 8.370 nan 0.000 0.446 55 N N 0.966 119.679 118.700 0.021 0.000 2.013 55 N HA -0.152 4.590 4.740 0.002 0.000 0.195 55 N C 1.727 177.257 175.510 0.033 0.000 1.051 55 N CA 1.015 54.083 53.050 0.030 0.000 0.851 55 N CB -0.452 38.060 38.487 0.042 0.000 1.044 55 N HN 0.440 nan 8.380 nan 0.000 0.422 56 E N 0.794 121.017 120.200 0.038 0.000 2.130 56 E HA -0.133 4.219 4.350 0.002 0.000 0.196 56 E C 1.975 178.599 176.600 0.041 0.000 0.998 56 E CA 0.720 57.147 56.400 0.046 0.000 0.806 56 E CB -0.203 29.521 29.700 0.040 0.000 0.738 56 E HN 0.364 nan 8.360 nan 0.000 0.459 57 L N 0.736 121.974 121.223 0.026 0.000 2.376 57 L HA -0.052 4.289 4.340 0.002 0.000 0.219 57 L C 1.803 178.678 176.870 0.009 0.000 1.133 57 L CA 0.434 55.285 54.840 0.018 0.000 0.816 57 L CB -0.228 41.837 42.059 0.009 0.000 0.933 57 L HN 0.116 nan 8.230 nan 0.000 0.449 58 N N -0.468 118.235 118.700 0.005 0.000 2.348 58 N HA 0.005 4.746 4.740 0.002 0.000 0.183 58 N C 1.742 177.240 175.510 -0.020 0.000 1.094 58 N CA 0.139 53.181 53.050 -0.014 0.000 0.885 58 N CB 0.458 38.933 38.487 -0.021 0.000 1.065 58 N HN 0.107 nan 8.380 nan 0.000 0.472 59 L N 2.929 124.157 121.223 0.010 0.000 1.991 59 L HA -0.132 4.210 4.340 0.002 0.000 0.221 59 L C -0.950 175.887 176.870 -0.054 0.000 1.079 59 L CA 2.415 57.262 54.840 0.012 0.000 0.778 59 L CB -1.555 40.560 42.059 0.093 0.000 0.893 59 L HN 0.022 nan 8.230 nan 0.000 0.437 60 P HA -0.161 nan 4.420 nan 0.000 0.216 60 P C 1.222 178.440 177.300 -0.136 0.000 1.154 60 P CA 1.783 64.857 63.100 -0.044 0.000 0.865 60 P CB -0.230 31.503 31.700 0.054 0.000 0.789 61 N N -0.827 117.813 118.700 -0.100 0.000 2.120 61 N HA -0.097 4.644 4.740 0.002 0.000 0.188 61 N C 1.764 177.165 175.510 -0.182 0.000 1.024 61 N CA 1.122 54.101 53.050 -0.119 0.000 0.852 61 N CB -0.641 37.793 38.487 -0.088 0.000 1.003 61 N HN 0.204 nan 8.380 nan 0.000 0.424 62 L N 1.030 122.138 121.223 -0.191 0.000 2.027 62 L HA -0.101 4.240 4.340 0.002 0.000 0.206 62 L C 2.607 179.293 176.870 -0.306 0.000 1.074 62 L CA 1.092 55.779 54.840 -0.255 0.000 0.745 62 L CB -0.597 41.371 42.059 -0.152 0.000 0.898 62 L HN 0.088 nan 8.230 nan 0.000 0.433 63 A N 0.081 122.681 122.820 -0.367 0.000 1.948 63 A HA -0.237 4.084 4.320 0.002 0.000 0.220 63 A C 2.488 179.800 177.584 -0.453 0.000 1.177 63 A CA 2.005 53.682 52.037 -0.599 0.000 0.636 63 A CB -0.715 17.421 19.000 -1.440 0.000 0.815 63 A HN 0.444 nan 8.150 nan 0.000 0.449 64 A N -0.417 122.195 122.820 -0.346 0.000 1.897 64 A HA 0.256 4.577 4.320 0.002 0.000 0.215 64 A C 2.497 179.978 177.584 -0.171 0.000 1.181 64 A CA 1.808 53.714 52.037 -0.218 0.000 0.620 64 A CB -0.951 17.957 19.000 -0.153 0.000 0.821 64 A HN 1.039 nan 8.150 nan 0.000 0.443 65 A N -1.278 121.408 122.820 -0.223 0.000 1.902 65 A HA -0.118 4.203 4.320 0.002 0.000 0.217 65 A C 2.121 179.584 177.584 -0.202 0.000 1.181 65 A CA 1.522 53.416 52.037 -0.239 0.000 0.623 65 A CB -0.836 17.953 19.000 -0.350 0.000 0.818 65 A HN 0.641 nan 8.150 nan 0.000 0.443 66 Y N -0.666 119.567 120.300 -0.112 0.000 2.200 66 Y HA -0.156 4.396 4.550 0.002 0.000 0.290 66 Y C 3.196 179.050 175.900 -0.076 0.000 1.137 66 Y CA 1.080 59.128 58.100 -0.086 0.000 1.163 66 Y CB -0.081 38.317 38.460 -0.103 0.000 0.988 66 Y HN 0.398 nan 8.280 nan 0.000 0.518 67 S N -0.718 115.005 115.700 0.039 0.000 2.400 67 S HA -0.244 4.227 4.470 0.002 0.000 0.232 67 S C 2.322 176.932 174.600 0.016 0.000 1.025 67 S CA 1.481 59.688 58.200 0.012 0.000 0.993 67 S CB -0.573 62.603 63.200 -0.040 0.000 0.808 67 S HN 0.472 nan 8.310 nan 0.000 0.478 68 S N 0.884 116.580 115.700 -0.006 0.000 2.356 68 S HA -0.036 4.436 4.470 0.002 0.000 0.223 68 S C 1.807 176.418 174.600 0.019 0.000 1.032 68 S CA 1.418 59.614 58.200 -0.006 0.000 1.005 68 S CB -0.619 62.562 63.200 -0.032 0.000 0.867 68 S HN 0.628 nan 8.310 nan 0.000 0.449 69 I N 1.075 121.670 120.570 0.042 0.000 2.208 69 I HA -0.172 3.999 4.170 0.002 0.000 0.245 69 I C 2.306 178.462 176.117 0.066 0.000 1.097 69 I CA 0.757 62.099 61.300 0.070 0.000 1.363 69 I CB -0.494 37.592 38.000 0.143 0.000 1.051 69 I HN 0.290 nan 8.210 nan 0.000 0.413 70 L N 0.719 121.983 121.223 0.069 0.000 1.990 70 L HA -0.236 4.106 4.340 0.002 0.000 0.213 70 L C 2.699 179.592 176.870 0.037 0.000 1.072 70 L CA 1.930 56.800 54.840 0.050 0.000 0.755 70 L CB -0.786 41.301 42.059 0.047 0.000 0.889 70 L HN 0.136 nan 8.230 nan 0.000 0.432 71 R N -1.184 119.335 120.500 0.032 0.000 2.070 71 R HA -0.106 4.235 4.340 0.002 0.000 0.233 71 R C 2.102 178.417 176.300 0.023 0.000 1.137 71 R CA 1.589 57.704 56.100 0.025 0.000 0.945 71 R CB -0.667 29.645 30.300 0.020 0.000 0.845 71 R HN 0.332 nan 8.270 nan 0.000 0.430 72 S N 1.077 116.792 115.700 0.024 0.000 2.520 72 S HA -0.089 4.382 4.470 0.002 0.000 0.249 72 S C 1.717 176.333 174.600 0.026 0.000 0.983 72 S CA 0.892 59.105 58.200 0.022 0.000 0.958 72 S CB -0.129 63.084 63.200 0.022 0.000 0.750 72 S HN 0.263 nan 8.310 nan 0.000 0.527 73 L N -0.718 120.523 121.223 0.029 0.000 2.575 73 L HA 0.318 4.659 4.340 0.002 0.000 0.228 73 L C 1.827 178.712 176.870 0.024 0.000 1.075 73 L CA 0.615 55.473 54.840 0.029 0.000 0.867 73 L CB 0.207 42.287 42.059 0.035 0.000 1.097 73 L HN 0.499 nan 8.230 nan 0.000 0.485 74 G N -0.889 107.925 108.800 0.023 0.000 2.318 74 G HA2 -0.136 3.825 3.960 0.002 0.000 0.172 74 G HA3 -0.136 3.825 3.960 0.002 0.000 0.172 74 G C 0.097 175.008 174.900 0.020 0.000 1.002 74 G CA -0.581 44.531 45.100 0.020 0.000 0.697 74 G HN 0.081 nan 8.290 nan 0.000 0.483 75 E N 0.829 121.042 120.200 0.022 0.000 2.349 75 E HA 0.424 4.775 4.350 0.002 0.000 0.262 75 E C -0.906 175.708 176.600 0.024 0.000 1.088 75 E CA -0.387 56.026 56.400 0.022 0.000 0.899 75 E CB 1.382 31.096 29.700 0.024 0.000 1.044 75 E HN 0.201 nan 8.360 nan 0.000 0.420 76 D N 2.012 122.426 120.400 0.023 0.000 2.467 76 D HA 0.212 4.853 4.640 0.002 0.000 0.220 76 D C -2.066 174.253 176.300 0.031 0.000 1.103 76 D CA -2.358 51.657 54.000 0.025 0.000 0.886 76 D CB 1.071 41.884 40.800 0.022 0.000 1.025 76 D HN -0.080 nan 8.370 nan 0.000 0.514 77 P HA -0.120 nan 4.420 nan 0.000 0.231 77 P C 0.803 178.137 177.300 0.056 0.000 1.154 77 P CA 0.807 63.936 63.100 0.049 0.000 0.762 77 P CB 0.283 32.015 31.700 0.052 0.000 0.790 78 Q N -1.375 118.452 119.800 0.044 0.000 2.402 78 Q HA 0.093 4.434 4.340 0.002 0.000 0.206 78 Q C 0.760 176.780 176.000 0.033 0.000 0.919 78 Q CA 0.311 56.138 55.803 0.041 0.000 0.923 78 Q CB -0.096 28.662 28.738 0.033 0.000 1.048 78 Q HN 0.403 nan 8.270 nan 0.000 0.515 79 R N 1.014 121.532 120.500 0.029 0.000 2.678 79 R HA -0.058 4.283 4.340 0.002 0.000 0.264 79 R C 1.787 178.101 176.300 0.022 0.000 0.995 79 R CA 0.771 56.884 56.100 0.022 0.000 1.098 79 R CB 0.036 30.348 30.300 0.020 0.000 0.949 79 R HN 0.292 nan 8.270 nan 0.000 0.422 80 Q N 2.046 121.855 119.800 0.015 0.000 2.152 80 Q HA -0.140 4.202 4.340 0.002 0.000 0.206 80 Q C 2.054 178.062 176.000 0.013 0.000 0.985 80 Q CA 2.135 57.945 55.803 0.012 0.000 0.863 80 Q CB -0.698 28.044 28.738 0.007 0.000 0.904 80 Q HN 0.921 nan 8.270 nan 0.000 0.422 81 G N -1.504 107.305 108.800 0.014 0.000 2.939 81 G HA2 0.302 4.264 3.960 0.002 0.000 0.210 81 G HA3 0.302 4.264 3.960 0.002 0.000 0.210 81 G C 1.126 176.039 174.900 0.021 0.000 1.160 81 G CA 0.551 45.659 45.100 0.013 0.000 0.770 81 G HN 0.411 nan 8.290 nan 0.000 0.543 82 L N 0.342 121.583 121.223 0.029 0.000 2.693 82 L HA 0.474 4.816 4.340 0.002 0.000 0.235 82 L C 2.288 179.198 176.870 0.066 0.000 1.127 82 L CA 0.304 55.168 54.840 0.039 0.000 0.914 82 L CB 0.022 42.101 42.059 0.034 0.000 1.193 82 L HN 0.090 nan 8.230 nan 0.000 0.502 83 L N -0.483 120.779 121.223 0.066 0.000 1.955 83 L HA -0.265 4.076 4.340 0.002 0.000 0.213 83 L C 1.846 178.813 176.870 0.162 0.000 1.072 83 L CA 1.645 56.543 54.840 0.096 0.000 0.755 83 L CB -0.398 41.695 42.059 0.056 0.000 0.888 83 L HN 0.181 nan 8.230 nan 0.000 0.432 84 K N -0.939 119.534 120.400 0.123 0.000 2.525 84 K HA -0.006 4.315 4.320 0.002 0.000 0.192 84 K C 1.788 178.517 176.600 0.215 0.000 1.029 84 K CA 0.456 56.849 56.287 0.177 0.000 1.029 84 K CB -0.013 32.525 32.500 0.064 0.000 0.814 84 K HN 0.276 nan 8.250 nan 0.000 0.503 85 T N 1.579 116.217 114.554 0.140 0.000 2.708 85 T HA -0.089 4.262 4.350 0.002 0.000 0.266 85 T C -1.022 173.715 174.700 0.061 0.000 1.037 85 T CA 1.070 63.211 62.100 0.069 0.000 1.146 85 T CB -0.792 68.087 68.868 0.020 0.000 0.865 85 T HN 0.111 nan 8.240 nan 0.000 0.435 86 P HA -0.128 nan 4.420 nan 0.000 0.217 86 P C 1.200 178.457 177.300 -0.071 0.000 1.151 86 P CA 1.034 64.129 63.100 -0.008 0.000 0.849 86 P CB -0.086 31.537 31.700 -0.129 0.000 0.787 87 W N -0.461 120.865 121.300 0.042 0.000 2.441 87 W HA 0.030 4.691 4.660 0.003 0.000 0.302 87 W C 2.401 178.920 176.519 0.000 0.000 1.191 87 W CA 0.987 58.350 57.345 0.031 0.000 1.327 87 W CB -0.845 28.622 29.460 0.011 0.000 1.128 87 W HN -0.054 nan 8.180 nan 0.000 0.522 88 R N 0.286 120.896 120.500 0.182 0.000 2.096 88 R HA -0.126 4.216 4.340 0.002 0.000 0.235 88 R C 2.379 178.646 176.300 -0.055 0.000 1.127 88 R CA 1.650 57.777 56.100 0.046 0.000 0.968 88 R CB -0.785 29.525 30.300 0.016 0.000 0.861 88 R HN 0.020 nan 8.270 nan 0.000 0.440 89 A N 1.268 124.013 122.820 -0.125 0.000 1.877 89 A HA -0.139 4.182 4.320 0.002 0.000 0.216 89 A C 2.382 179.874 177.584 -0.153 0.000 1.186 89 A CA 1.748 53.576 52.037 -0.349 0.000 0.620 89 A CB -0.696 17.804 19.000 -0.834 0.000 0.822 89 A HN 0.403 nan 8.150 nan 0.000 0.443 90 A N -0.849 122.024 122.820 0.089 0.000 1.877 90 A HA -0.095 4.227 4.320 0.002 0.000 0.216 90 A C 2.314 179.935 177.584 0.060 0.000 1.186 90 A CA 2.362 54.511 52.037 0.186 0.000 0.620 90 A CB -1.414 17.629 19.000 0.073 0.000 0.822 90 A HN 0.453 nan 8.150 nan 0.000 0.443 91 T N 0.558 115.131 114.554 0.031 0.000 2.720 91 T HA -0.073 4.278 4.350 0.002 0.000 0.268 91 T C 2.175 176.833 174.700 -0.070 0.000 1.037 91 T CA 1.699 63.806 62.100 0.011 0.000 1.144 91 T CB -0.519 68.359 68.868 0.016 0.000 0.864 91 T HN 0.613 nan 8.240 nan 0.000 0.444 92 A N 1.690 124.401 122.820 -0.182 0.000 1.858 92 A HA -0.066 4.256 4.320 0.002 0.000 0.216 92 A C 2.243 179.433 177.584 -0.656 0.000 1.190 92 A CA 1.941 53.699 52.037 -0.466 0.000 0.617 92 A CB -0.762 17.951 19.000 -0.479 0.000 0.827 92 A HN 0.409 nan 8.150 nan 0.000 0.443 93 M N -0.007 119.406 119.600 -0.312 0.000 2.435 93 M HA -0.155 4.326 4.480 0.002 0.000 0.262 93 M C 1.791 178.092 176.300 0.002 0.000 1.065 93 M CA 1.562 56.807 55.300 -0.091 0.000 1.076 93 M CB -0.616 32.087 32.600 0.173 0.000 1.403 93 M HN 0.544 nan 8.290 nan 0.000 0.454 94 Q N -2.049 117.747 119.800 -0.007 0.000 2.297 94 Q HA -0.023 4.318 4.340 0.002 0.000 0.203 94 Q C 1.827 177.876 176.000 0.080 0.000 0.931 94 Q CA 0.984 56.824 55.803 0.062 0.000 0.885 94 Q CB -0.207 28.571 28.738 0.066 0.000 0.991 94 Q HN 0.595 nan 8.270 nan 0.000 0.498 95 F N 0.524 120.418 119.950 -0.093 0.000 2.234 95 F HA -0.102 4.426 4.527 0.002 0.000 0.299 95 F C 1.485 177.375 175.800 0.151 0.000 1.087 95 F CA 1.239 59.227 58.000 -0.021 0.000 1.340 95 F CB -0.127 38.819 39.000 -0.090 0.000 1.031 95 F HN -0.026 nan 8.300 nan 0.000 0.500 96 F N -0.091 119.841 119.950 -0.029 0.000 2.325 96 F HA -0.123 4.405 4.527 0.002 0.000 0.299 96 F C 1.948 177.664 175.800 -0.140 0.000 1.090 96 F CA 0.877 58.810 58.000 -0.112 0.000 1.392 96 F CB -0.428 38.595 39.000 0.039 0.000 1.053 96 F HN 0.055 nan 8.300 nan 0.000 0.521 97 T N -2.601 112.023 114.554 0.116 0.000 3.174 97 T HA 0.075 4.426 4.350 0.002 0.000 0.269 97 T C 1.174 175.891 174.700 0.028 0.000 1.017 97 T CA -0.482 61.669 62.100 0.084 0.000 0.899 97 T CB -0.242 68.819 68.868 0.322 0.000 1.077 97 T HN 0.313 nan 8.240 nan 0.000 0.552 98 K N 1.230 121.589 120.400 -0.067 0.000 2.585 98 K HA 0.082 4.403 4.320 0.002 0.000 0.194 98 K C 2.070 178.609 176.600 -0.101 0.000 1.037 98 K CA 1.041 57.293 56.287 -0.058 0.000 0.964 98 K CB -0.674 31.763 32.500 -0.106 0.000 0.787 98 K HN 0.319 nan 8.250 nan 0.000 0.488 99 G N 0.401 109.076 108.800 -0.209 0.000 2.484 99 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 99 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 99 G C 0.864 175.618 174.900 -0.242 0.000 1.130 99 G CA 0.242 45.176 45.100 -0.277 0.000 0.784 99 G HN 0.406 nan 8.290 nan 0.000 0.543 100 Y N 1.073 121.326 120.300 -0.078 0.000 2.421 100 Y HA -0.087 4.465 4.550 0.002 0.000 0.292 100 Y C 2.712 178.576 175.900 -0.061 0.000 1.136 100 Y CA 1.149 59.211 58.100 -0.063 0.000 1.255 100 Y CB 0.155 38.596 38.460 -0.031 0.000 0.991 100 Y HN 0.360 nan 8.280 nan 0.000 0.552 101 Q N 0.839 120.689 119.800 0.084 0.000 2.297 101 Q HA 0.233 4.575 4.340 0.002 0.000 0.265 101 Q C -0.769 175.226 176.000 -0.008 0.000 0.904 101 Q CA 0.195 56.021 55.803 0.037 0.000 0.969 101 Q CB -0.065 28.695 28.738 0.038 0.000 1.115 101 Q HN 0.443 nan 8.270 nan 0.000 0.433 102 E N 0.453 120.629 120.200 -0.040 0.000 2.437 102 E HA 0.436 4.787 4.350 0.002 0.000 0.280 102 E C -1.269 175.269 176.600 -0.102 0.000 1.044 102 E CA -0.723 55.634 56.400 -0.071 0.000 0.826 102 E CB 2.124 31.764 29.700 -0.099 0.000 1.358 102 E HN 0.353 nan 8.360 nan 0.000 0.459 103 T N -2.088 112.409 114.554 -0.095 0.000 2.894 103 T HA 0.345 4.696 4.350 0.002 0.000 0.309 103 T C 0.739 175.394 174.700 -0.074 0.000 1.208 103 T CA -0.800 61.244 62.100 -0.093 0.000 1.016 103 T CB 1.041 69.884 68.868 -0.040 0.000 1.192 103 T HN 0.637 nan 8.240 nan 0.000 0.491 104 I N 1.303 121.846 120.570 -0.046 0.000 2.399 104 I HA -0.240 3.931 4.170 0.002 0.000 0.254 104 I C 2.044 178.159 176.117 -0.004 0.000 1.146 104 I CA 1.664 62.968 61.300 0.006 0.000 1.412 104 I CB -0.186 37.862 38.000 0.080 0.000 1.076 104 I HN 0.783 nan 8.210 nan 0.000 0.432 105 S N 0.986 116.681 115.700 -0.009 0.000 2.359 105 S HA -0.221 4.250 4.470 0.002 0.000 0.224 105 S C 1.496 176.086 174.600 -0.017 0.000 1.035 105 S CA 1.704 59.897 58.200 -0.011 0.000 1.018 105 S CB -0.502 62.692 63.200 -0.010 0.000 0.876 105 S HN 0.576 nan 8.310 nan 0.000 0.448 106 D N 0.999 121.387 120.400 -0.020 0.000 2.228 106 D HA -0.085 4.556 4.640 0.002 0.000 0.203 106 D C 1.920 178.210 176.300 -0.017 0.000 0.988 106 D CA 0.950 54.938 54.000 -0.019 0.000 0.864 106 D CB -0.260 40.526 40.800 -0.023 0.000 0.928 106 D HN 0.319 nan 8.370 nan 0.000 0.469 107 V N 0.589 120.493 119.914 -0.017 0.000 2.326 107 V HA -0.072 4.050 4.120 0.002 0.000 0.238 107 V C 1.896 177.978 176.094 -0.019 0.000 1.038 107 V CA 0.116 62.409 62.300 -0.012 0.000 1.032 107 V CB -0.565 31.255 31.823 -0.006 0.000 0.675 107 V HN 0.054 nan 8.190 nan 0.000 0.467 108 L N 1.772 122.983 121.223 -0.020 0.000 4.555 108 L HA -0.424 3.918 4.340 0.002 0.000 0.054 108 L C 2.435 179.275 176.870 -0.049 0.000 2.553 108 L CA 2.665 57.487 54.840 -0.030 0.000 1.897 108 L CB -0.993 41.050 42.059 -0.026 0.000 2.513 108 L HN 0.750 nan 8.230 nan 0.000 0.740 109 N N -0.425 118.241 118.700 -0.057 0.000 2.242 109 N HA -0.251 4.490 4.740 0.002 0.000 0.191 109 N C 1.191 176.631 175.510 -0.117 0.000 1.005 109 N CA 2.072 55.072 53.050 -0.084 0.000 0.877 109 N CB -1.145 37.301 38.487 -0.068 0.000 0.983 109 N HN 0.686 nan 8.380 nan 0.000 0.439 110 D N 1.133 121.481 120.400 -0.087 0.000 2.203 110 D HA -0.101 4.541 4.640 0.002 0.000 0.199 110 D C 0.383 176.594 176.300 -0.149 0.000 0.997 110 D CA 1.615 55.562 54.000 -0.089 0.000 0.863 110 D CB -0.012 40.763 40.800 -0.041 0.000 0.928 110 D HN 0.580 nan 8.370 nan 0.000 0.458 111 A N 0.510 123.233 122.820 -0.163 0.000 3.007 111 A HA 0.501 4.822 4.320 0.002 0.000 0.314 111 A C -0.658 176.779 177.584 -0.246 0.000 1.153 111 A CA -0.481 51.406 52.037 -0.250 0.000 0.780 111 A CB 0.477 19.526 19.000 0.081 0.000 1.258 111 A HN 0.157 nan 8.150 nan 0.000 0.460 112 I N 1.739 121.994 120.570 -0.526 0.000 2.529 112 I HA 0.709 4.881 4.170 0.002 0.000 0.284 112 I C -1.921 173.971 176.117 -0.375 0.000 1.088 112 I CA -0.785 60.378 61.300 -0.230 0.000 1.062 112 I CB 0.875 38.800 38.000 -0.124 0.000 1.218 112 I HN 0.337 nan 8.210 nan 0.000 0.442 113 F N 4.641 124.607 119.950 0.026 0.000 2.507 113 F HA 0.511 5.040 4.527 0.002 0.000 0.327 113 F C 0.178 176.001 175.800 0.039 0.000 1.068 113 F CA -0.840 57.177 58.000 0.028 0.000 0.965 113 F CB 0.904 39.920 39.000 0.026 0.000 1.192 113 F HN 0.293 nan 8.300 nan 0.000 0.476 114 D N 1.535 122.062 120.400 0.211 0.000 2.280 114 D HA 0.181 4.822 4.640 0.002 0.000 0.243 114 D C 0.189 176.574 176.300 0.143 0.000 1.129 114 D CA 0.247 54.333 54.000 0.144 0.000 0.848 114 D CB 1.784 42.639 40.800 0.093 0.000 1.107 114 D HN 0.585 nan 8.370 nan 0.000 0.471 115 E N 1.142 121.423 120.200 0.135 0.000 2.810 115 E HA 0.018 4.369 4.350 0.002 0.000 0.214 115 E C -0.697 175.976 176.600 0.122 0.000 0.980 115 E CA -0.417 56.048 56.400 0.108 0.000 1.159 115 E CB -0.038 29.709 29.700 0.078 0.000 1.047 115 E HN 0.422 nan 8.360 nan 0.000 0.484 116 D N 0.553 121.024 120.400 0.117 0.000 2.740 116 D HA -0.283 4.359 4.640 0.002 0.000 0.231 116 D C -1.180 175.208 176.300 0.146 0.000 1.194 116 D CA 0.909 54.972 54.000 0.104 0.000 0.673 116 D CB -1.004 39.841 40.800 0.075 0.000 0.995 116 D HN 0.375 nan 8.370 nan 0.000 0.411 117 H N 0.242 119.339 119.070 0.045 0.000 2.495 117 H HA 0.527 5.084 4.556 0.002 0.000 0.348 117 H C -0.123 175.228 175.328 0.038 0.000 1.113 117 H CA -0.512 55.556 56.048 0.034 0.000 1.195 117 H CB 1.235 31.017 29.762 0.033 0.000 1.521 117 H HN 0.193 nan 8.280 nan 0.000 0.509 118 D N 1.593 121.763 120.400 -0.384 0.000 2.692 118 D HA 0.162 4.804 4.640 0.002 0.000 0.290 118 D C -0.472 175.656 176.300 -0.287 0.000 1.455 118 D CA -0.375 53.494 54.000 -0.218 0.000 0.796 118 D CB 0.323 41.060 40.800 -0.105 0.000 1.131 118 D HN 0.398 nan 8.370 nan 0.000 0.467 119 E N 0.243 120.119 120.200 -0.540 0.000 2.277 119 E HA 0.308 4.659 4.350 0.002 0.000 0.266 119 E C -0.418 176.119 176.600 -0.105 0.000 0.901 119 E CA -1.276 54.947 56.400 -0.294 0.000 0.782 119 E CB 2.260 31.786 29.700 -0.289 0.000 1.228 119 E HN 0.141 nan 8.360 nan 0.000 0.424 120 M N 2.300 121.874 119.600 -0.044 0.000 2.255 120 M HA -0.015 4.466 4.480 0.002 0.000 0.356 120 M C -1.166 175.121 176.300 -0.021 0.000 1.338 120 M CA 0.474 55.764 55.300 -0.017 0.000 0.962 120 M CB 0.188 32.797 32.600 0.016 0.000 1.877 120 M HN 0.200 nan 8.290 nan 0.000 0.463 121 V N 7.258 127.057 119.914 -0.192 0.000 2.604 121 V HA 0.586 4.707 4.120 0.002 0.000 0.305 121 V C -0.317 175.670 176.094 -0.177 0.000 1.043 121 V CA -0.680 61.483 62.300 -0.229 0.000 0.888 121 V CB 2.009 33.560 31.823 -0.452 0.000 0.995 121 V HN 0.762 nan 8.190 nan 0.000 0.429 122 I N 3.911 124.477 120.570 -0.007 0.000 2.533 122 I HA 0.536 4.707 4.170 0.002 0.000 0.290 122 I C -1.113 175.077 176.117 0.121 0.000 1.056 122 I CA -0.837 60.534 61.300 0.119 0.000 1.057 122 I CB 2.496 40.619 38.000 0.206 0.000 1.240 122 I HN 0.276 nan 8.210 nan 0.000 0.423 123 V N 6.543 126.558 119.914 0.168 0.000 2.407 123 V HA 0.422 4.543 4.120 0.002 0.000 0.291 123 V C -0.186 176.019 176.094 0.184 0.000 1.018 123 V CA -0.639 61.748 62.300 0.144 0.000 0.842 123 V CB 1.556 33.459 31.823 0.134 0.000 0.996 123 V HN 0.763 nan 8.190 nan 0.000 0.426 124 K N 2.030 122.533 120.400 0.172 0.000 2.352 124 K HA 0.622 4.943 4.320 0.002 0.000 0.240 124 K C -0.604 176.134 176.600 0.230 0.000 1.017 124 K CA -0.706 55.749 56.287 0.281 0.000 0.851 124 K CB 1.670 34.271 32.500 0.168 0.000 1.261 124 K HN 0.370 nan 8.250 nan 0.000 0.451 125 D N 0.484 121.098 120.400 0.357 0.000 2.723 125 D HA -0.160 4.482 4.640 0.002 0.000 0.236 125 D C -0.628 175.673 176.300 0.002 0.000 1.138 125 D CA 0.921 55.009 54.000 0.145 0.000 0.676 125 D CB -1.205 39.672 40.800 0.129 0.000 1.069 125 D HN 0.497 nan 8.370 nan 0.000 0.430 126 I N 1.117 121.645 120.570 -0.069 0.000 2.396 126 I HA 0.031 4.202 4.170 0.002 0.000 0.289 126 I C 0.973 176.979 176.117 -0.186 0.000 1.056 126 I CA -0.302 60.945 61.300 -0.088 0.000 1.365 126 I CB 0.670 38.626 38.000 -0.074 0.000 1.407 126 I HN -0.187 nan 8.210 nan 0.000 0.509 127 D N 7.925 128.212 120.400 -0.188 0.000 2.424 127 D HA 0.335 4.976 4.640 0.002 0.000 0.244 127 D C -0.206 175.694 176.300 -0.666 0.000 1.134 127 D CA 0.240 54.012 54.000 -0.379 0.000 0.881 127 D CB 1.295 41.948 40.800 -0.246 0.000 1.191 127 D HN 0.351 nan 8.370 nan 0.000 0.445 128 M N 0.642 119.683 119.600 -0.932 0.000 2.378 128 M HA 0.614 5.096 4.480 0.002 0.000 0.289 128 M C -2.046 173.579 176.300 -1.125 0.000 1.136 128 M CA -0.752 53.998 55.300 -0.918 0.000 0.917 128 M CB 1.609 33.938 32.600 -0.452 0.000 1.669 128 M HN 0.010 nan 8.290 nan 0.000 0.461 129 F N 0.525 120.316 119.950 -0.265 0.000 2.520 129 F HA 0.908 5.436 4.527 0.002 0.000 0.322 129 F C 0.272 175.780 175.800 -0.487 0.000 1.103 129 F CA -0.695 57.087 58.000 -0.364 0.000 0.926 129 F CB 2.089 40.922 39.000 -0.279 0.000 1.154 129 F HN 0.866 nan 8.300 nan 0.000 0.453 130 S N 2.118 117.459 115.700 -0.598 0.000 2.685 130 S HA 0.771 5.243 4.470 0.002 0.000 0.282 130 S C -1.401 172.888 174.600 -0.518 0.000 1.159 130 S CA -0.755 57.042 58.200 -0.672 0.000 0.833 130 S CB 1.420 63.987 63.200 -1.055 0.000 1.151 130 S HN 0.492 nan 8.310 nan 0.000 0.485 131 M N 2.093 121.592 119.600 -0.169 0.000 2.227 131 M HA 0.338 4.820 4.480 0.002 0.000 0.335 131 M C -0.492 176.025 176.300 0.361 0.000 1.053 131 M CA -0.444 54.918 55.300 0.104 0.000 0.973 131 M CB 0.711 33.394 32.600 0.138 0.000 1.623 131 M HN 0.792 nan 8.290 nan 0.000 0.434 132 C N 5.192 124.755 119.300 0.438 0.000 2.624 132 C HA 0.111 4.573 4.460 0.002 0.000 0.397 132 C C 1.709 176.838 174.990 0.232 0.000 1.331 132 C CA -0.146 59.079 59.018 0.345 0.000 1.716 132 C CB -0.838 27.088 27.740 0.309 0.000 2.452 132 C HN 1.026 nan 8.230 nan 0.000 0.586 133 E N 2.610 122.903 120.200 0.154 0.000 2.472 133 E HA -0.183 4.168 4.350 0.002 0.000 0.200 133 E C 0.920 177.669 176.600 0.248 0.000 1.046 133 E CA 1.325 57.832 56.400 0.178 0.000 0.871 133 E CB -0.198 29.598 29.700 0.161 0.000 0.806 133 E HN 0.967 nan 8.360 nan 0.000 0.533 134 H N -0.976 118.141 119.070 0.078 0.000 2.418 134 H HA 0.092 4.649 4.556 0.002 0.000 0.300 134 H C 0.905 176.113 175.328 -0.199 0.000 1.041 134 H CA 1.062 57.072 56.048 -0.064 0.000 1.364 134 H CB 0.323 30.041 29.762 -0.073 0.000 1.439 134 H HN 0.329 nan 8.280 nan 0.000 0.540 135 H N -0.631 118.560 119.070 0.202 0.000 2.893 135 H HA 0.254 4.811 4.556 0.002 0.000 0.270 135 H C 0.332 175.746 175.328 0.145 0.000 1.095 135 H CA -0.049 56.086 56.048 0.145 0.000 1.186 135 H CB 0.861 30.698 29.762 0.125 0.000 1.562 135 H HN 0.045 nan 8.280 nan 0.000 0.536 136 L N 0.568 121.952 121.223 0.268 0.000 3.865 136 L HA -0.188 4.153 4.340 0.002 0.000 0.408 136 L C -0.997 176.015 176.870 0.236 0.000 1.209 136 L CA -0.018 54.963 54.840 0.235 0.000 0.940 136 L CB -1.686 40.495 42.059 0.203 0.000 1.971 136 L HN 0.062 nan 8.230 nan 0.000 0.899 137 V N -0.101 119.959 119.914 0.244 0.000 2.581 137 V HA 0.558 4.679 4.120 0.002 0.000 0.303 137 V C -1.679 174.531 176.094 0.193 0.000 1.041 137 V CA -1.236 61.178 62.300 0.190 0.000 0.907 137 V CB 1.962 33.877 31.823 0.153 0.000 0.994 137 V HN -0.038 nan 8.190 nan 0.000 0.442 138 P HA 0.374 nan 4.420 nan 0.000 0.277 138 P C -1.258 176.121 177.300 0.131 0.000 1.240 138 P CA -0.268 62.861 63.100 0.049 0.000 0.798 138 P CB 0.928 32.533 31.700 -0.158 0.000 0.979 139 F N 0.179 120.073 119.950 -0.094 0.000 2.493 139 F HA 0.641 5.170 4.527 0.003 0.000 0.329 139 F C -0.967 174.710 175.800 -0.204 0.000 1.126 139 F CA -1.517 56.349 58.000 -0.223 0.000 0.937 139 F CB 0.789 39.476 39.000 -0.521 0.000 1.146 139 F HN -0.034 nan 8.300 nan 0.000 0.442 140 V N 3.085 122.930 119.914 -0.115 0.000 2.732 140 V HA 1.015 5.136 4.120 0.002 0.000 0.310 140 V C 0.306 176.307 176.094 -0.155 0.000 1.053 140 V CA 0.013 62.220 62.300 -0.155 0.000 0.957 140 V CB 1.047 32.860 31.823 -0.017 0.000 1.018 140 V HN 1.323 nan 8.190 nan 0.000 0.452 141 G N 2.849 111.503 108.800 -0.242 0.000 2.393 141 G HA2 0.500 4.461 3.960 0.002 0.000 0.264 141 G HA3 0.500 4.461 3.960 0.002 0.000 0.264 141 G C -1.607 173.135 174.900 -0.263 0.000 1.221 141 G CA -0.887 44.098 45.100 -0.192 0.000 0.912 141 G HN 0.526 nan 8.290 nan 0.000 0.483 142 R N -1.065 119.296 120.500 -0.231 0.000 2.744 142 R HA 0.702 5.044 4.340 0.002 0.000 0.279 142 R C -1.303 174.743 176.300 -0.424 0.000 0.977 142 R CA -0.698 55.215 56.100 -0.311 0.000 0.906 142 R CB 2.710 32.858 30.300 -0.253 0.000 1.197 142 R HN 0.363 nan 8.270 nan 0.000 0.463 143 V N 2.644 122.290 119.914 -0.448 0.000 2.628 143 V HA 0.435 4.557 4.120 0.002 0.000 0.306 143 V C -0.643 175.176 176.094 -0.458 0.000 1.045 143 V CA -0.856 61.217 62.300 -0.378 0.000 0.905 143 V CB 1.919 33.632 31.823 -0.182 0.000 0.997 143 V HN 0.694 nan 8.190 nan 0.000 0.436 144 H N 4.419 123.526 119.070 0.062 0.000 2.744 144 H HA 0.619 5.176 4.556 0.002 0.000 0.339 144 H C -0.931 174.539 175.328 0.237 0.000 1.004 144 H CA -0.430 55.692 56.048 0.123 0.000 1.257 144 H CB 2.008 31.818 29.762 0.080 0.000 1.552 144 H HN 0.459 nan 8.280 nan 0.000 0.522 145 I N 1.513 122.288 120.570 0.341 0.000 2.569 145 I HA 0.606 4.777 4.170 0.002 0.000 0.296 145 I C 0.411 176.686 176.117 0.263 0.000 1.028 145 I CA -0.809 60.633 61.300 0.237 0.000 1.082 145 I CB 2.579 40.662 38.000 0.139 0.000 1.264 145 I HN 0.610 nan 8.210 nan 0.000 0.429 146 G N 4.135 112.903 108.800 -0.054 0.000 2.696 146 G HA2 0.750 4.711 3.960 0.002 0.000 0.295 146 G HA3 0.750 4.711 3.960 0.002 0.000 0.295 146 G C -1.971 172.749 174.900 -0.300 0.000 1.398 146 G CA -0.449 44.569 45.100 -0.136 0.000 0.920 146 G HN 0.633 nan 8.290 nan 0.000 0.492 147 Y N -1.142 119.083 120.300 -0.124 0.000 2.604 147 Y HA 0.674 5.226 4.550 0.002 0.000 0.331 147 Y C -1.712 174.283 175.900 0.157 0.000 1.158 147 Y CA -1.663 56.356 58.100 -0.134 0.000 1.056 147 Y CB 1.339 39.703 38.460 -0.162 0.000 1.330 147 Y HN 0.482 nan 8.280 nan 0.000 0.457 148 L N 5.463 126.882 121.223 0.326 0.000 2.272 148 L HA 0.466 4.807 4.340 0.002 0.000 0.284 148 L C -2.264 174.735 176.870 0.216 0.000 1.045 148 L CA -1.976 52.981 54.840 0.196 0.000 0.842 148 L CB 1.508 43.682 42.059 0.192 0.000 1.224 148 L HN 0.479 nan 8.230 nan 0.000 0.430 149 P HA -0.020 nan 4.420 nan 0.000 0.270 149 P C -0.892 176.487 177.300 0.132 0.000 1.223 149 P CA -0.205 63.049 63.100 0.255 0.000 0.785 149 P CB 0.854 32.733 31.700 0.299 0.000 0.923 150 N N 1.151 119.922 118.700 0.117 0.000 2.914 150 N HA 0.101 4.843 4.740 0.002 0.000 0.304 150 N C 0.030 175.583 175.510 0.073 0.000 1.727 150 N CA -0.415 52.678 53.050 0.071 0.000 0.986 150 N CB -0.075 38.445 38.487 0.055 0.000 1.297 150 N HN 0.222 nan 8.380 nan 0.000 0.490 151 K N -0.916 119.536 120.400 0.086 0.000 3.695 151 K HA -0.232 4.089 4.320 0.002 0.000 0.416 151 K C -0.510 176.166 176.600 0.126 0.000 0.459 151 K CA 1.476 57.820 56.287 0.095 0.000 1.825 151 K CB -0.801 31.739 32.500 0.066 0.000 0.891 151 K HN 0.459 nan 8.250 nan 0.000 0.469 152 Q N 1.075 120.946 119.800 0.118 0.000 2.279 152 Q HA 0.429 4.771 4.340 0.002 0.000 0.256 152 Q C -0.539 175.572 176.000 0.185 0.000 0.937 152 Q CA -0.361 55.517 55.803 0.124 0.000 0.933 152 Q CB 1.730 30.509 28.738 0.068 0.000 1.189 152 Q HN 0.031 nan 8.270 nan 0.000 0.417 153 V N 3.385 123.430 119.914 0.217 0.000 2.881 153 V HA 0.467 4.588 4.120 0.002 0.000 0.316 153 V C -0.184 176.054 176.094 0.241 0.000 1.070 153 V CA -0.893 61.579 62.300 0.288 0.000 0.976 153 V CB 1.995 33.972 31.823 0.257 0.000 1.038 153 V HN 0.655 nan 8.190 nan 0.000 0.446 154 L N 1.495 122.855 121.223 0.228 0.000 2.325 154 L HA 0.732 5.074 4.340 0.002 0.000 0.278 154 L C 0.719 177.720 176.870 0.219 0.000 1.023 154 L CA -0.371 54.563 54.840 0.157 0.000 0.811 154 L CB 1.692 43.743 42.059 -0.012 0.000 1.249 154 L HN 0.839 nan 8.230 nan 0.000 0.431 155 G N 2.471 111.430 108.800 0.266 0.000 2.503 155 G HA2 0.250 4.212 3.960 0.002 0.000 0.257 155 G HA3 0.250 4.212 3.960 0.002 0.000 0.257 155 G C 0.856 175.834 174.900 0.130 0.000 1.214 155 G CA -0.529 44.705 45.100 0.223 0.000 0.839 155 G HN 0.713 nan 8.290 nan 0.000 0.559 156 L N 1.129 122.402 121.223 0.084 0.000 1.989 156 L HA -0.161 4.181 4.340 0.002 0.000 0.211 156 L C 3.170 180.080 176.870 0.067 0.000 1.071 156 L CA 1.667 56.549 54.840 0.070 0.000 0.749 156 L CB -0.578 41.508 42.059 0.046 0.000 0.890 156 L HN 0.540 nan 8.230 nan 0.000 0.431 157 S N -0.236 115.505 115.700 0.068 0.000 2.365 157 S HA -0.204 4.267 4.470 0.002 0.000 0.225 157 S C 1.955 176.590 174.600 0.059 0.000 1.039 157 S CA 1.407 59.644 58.200 0.061 0.000 1.033 157 S CB -0.160 63.079 63.200 0.065 0.000 0.887 157 S HN 0.230 nan 8.310 nan 0.000 0.447 158 K N 1.199 121.642 120.400 0.072 0.000 2.063 158 K HA 0.041 4.362 4.320 0.002 0.000 0.208 158 K C 1.931 178.554 176.600 0.038 0.000 1.048 158 K CA 0.692 57.011 56.287 0.052 0.000 0.928 158 K CB -0.856 31.679 32.500 0.058 0.000 0.713 158 K HN 0.228 nan 8.250 nan 0.000 0.442 159 L N 0.392 121.642 121.223 0.046 0.000 2.017 159 L HA -0.108 4.233 4.340 0.002 0.000 0.208 159 L C 1.974 178.864 176.870 0.033 0.000 1.073 159 L CA 2.129 56.989 54.840 0.034 0.000 0.745 159 L CB -0.917 41.176 42.059 0.056 0.000 0.894 159 L HN 0.181 nan 8.230 nan 0.000 0.432 160 A N -0.768 122.075 122.820 0.038 0.000 1.972 160 A HA -0.237 4.085 4.320 0.002 0.000 0.219 160 A C 2.523 180.122 177.584 0.026 0.000 1.169 160 A CA 1.735 53.790 52.037 0.030 0.000 0.635 160 A CB -0.643 18.379 19.000 0.036 0.000 0.810 160 A HN 0.492 nan 8.150 nan 0.000 0.446 161 R N -0.414 120.102 120.500 0.027 0.000 2.092 161 R HA -0.022 4.320 4.340 0.002 0.000 0.231 161 R C 1.859 178.168 176.300 0.014 0.000 1.119 161 R CA 1.384 57.493 56.100 0.016 0.000 0.970 161 R CB -0.323 29.985 30.300 0.015 0.000 0.864 161 R HN 0.593 nan 8.270 nan 0.000 0.440 162 I N 0.129 120.722 120.570 0.038 0.000 2.286 162 I HA -0.246 3.925 4.170 0.002 0.000 0.248 162 I C 2.109 178.310 176.117 0.140 0.000 1.115 162 I CA 0.905 62.262 61.300 0.095 0.000 1.392 162 I CB -0.110 37.942 38.000 0.087 0.000 1.065 162 I HN 0.026 nan 8.210 nan 0.000 0.418 163 V N 0.748 120.701 119.914 0.066 0.000 2.307 163 V HA -0.279 3.843 4.120 0.002 0.000 0.245 163 V C 2.504 178.610 176.094 0.019 0.000 1.045 163 V CA 2.156 64.480 62.300 0.040 0.000 1.024 163 V CB -0.616 31.199 31.823 -0.013 0.000 0.651 163 V HN 0.413 nan 8.190 nan 0.000 0.449 164 E N 0.547 120.743 120.200 -0.006 0.000 2.058 164 E HA -0.217 4.135 4.350 0.002 0.000 0.194 164 E C 2.009 178.555 176.600 -0.091 0.000 0.997 164 E CA 1.720 58.096 56.400 -0.040 0.000 0.801 164 E CB -0.383 29.301 29.700 -0.026 0.000 0.746 164 E HN 0.575 nan 8.360 nan 0.000 0.450 165 I N -0.372 120.131 120.570 -0.111 0.000 2.194 165 I HA -0.309 3.862 4.170 0.002 0.000 0.246 165 I C 1.557 177.450 176.117 -0.373 0.000 1.093 165 I CA 1.433 62.576 61.300 -0.261 0.000 1.355 165 I CB -0.206 37.590 38.000 -0.341 0.000 1.046 165 I HN 0.257 nan 8.210 nan 0.000 0.413 166 Y N -0.367 119.864 120.300 -0.115 0.000 2.509 166 Y HA -0.052 4.500 4.550 0.002 0.000 0.270 166 Y C 2.746 178.563 175.900 -0.138 0.000 1.103 166 Y CA 0.712 58.740 58.100 -0.121 0.000 1.278 166 Y CB -0.099 38.316 38.460 -0.076 0.000 1.087 166 Y HN 0.161 nan 8.280 nan 0.000 0.542 167 S N 0.123 115.818 115.700 -0.009 0.000 2.406 167 S HA -0.002 4.470 4.470 0.002 0.000 0.224 167 S C 1.084 175.590 174.600 -0.157 0.000 1.030 167 S CA 0.098 58.243 58.200 -0.093 0.000 0.958 167 S CB -0.220 62.899 63.200 -0.135 0.000 0.811 167 S HN 0.187 nan 8.310 nan 0.000 0.489 168 R N 3.107 123.501 120.500 -0.178 0.000 3.710 168 R HA 0.347 4.689 4.340 0.002 0.000 0.201 168 R C -0.015 176.114 176.300 -0.285 0.000 1.641 168 R CA 0.055 56.030 56.100 -0.209 0.000 1.390 168 R CB -0.776 29.377 30.300 -0.245 0.000 1.341 168 R HN 0.693 nan 8.270 nan 0.000 0.728 169 R N -0.941 119.409 120.500 -0.251 0.000 2.828 169 R HA 0.195 4.537 4.340 0.002 0.000 0.280 169 R C -1.221 175.047 176.300 -0.054 0.000 1.020 169 R CA -1.006 54.861 56.100 -0.388 0.000 0.855 169 R CB 0.408 30.076 30.300 -1.054 0.000 1.278 169 R HN 0.070 nan 8.270 nan 0.000 0.495 170 L N 2.237 123.559 121.223 0.166 0.000 2.559 170 L HA 0.129 4.471 4.340 0.002 0.000 0.274 170 L C 0.130 177.112 176.870 0.186 0.000 1.205 170 L CA 0.454 55.429 54.840 0.224 0.000 0.907 170 L CB 0.128 42.356 42.059 0.280 0.000 1.153 170 L HN 0.555 nan 8.230 nan 0.000 0.490 171 Q N 2.510 122.437 119.800 0.212 0.000 2.687 171 Q HA 0.632 4.973 4.340 0.002 0.000 0.305 171 Q C -1.383 174.707 176.000 0.150 0.000 1.006 171 Q CA -0.727 55.201 55.803 0.207 0.000 0.763 171 Q CB 3.096 31.989 28.738 0.259 0.000 1.506 171 Q HN 0.328 nan 8.270 nan 0.000 0.459 172 V N 1.466 121.425 119.914 0.076 0.000 2.623 172 V HA 0.127 4.248 4.120 0.002 0.000 0.304 172 V C 1.011 177.086 176.094 -0.032 0.000 1.054 172 V CA -0.276 61.964 62.300 -0.101 0.000 0.882 172 V CB 1.811 33.568 31.823 -0.111 0.000 1.002 172 V HN 0.767 nan 8.190 nan 0.000 0.424 173 Q N 2.212 121.918 119.800 -0.157 0.000 2.096 173 Q HA -0.287 4.054 4.340 0.002 0.000 0.208 173 Q C 1.599 177.610 176.000 0.018 0.000 0.993 173 Q CA 2.729 58.528 55.803 -0.007 0.000 0.862 173 Q CB 0.264 28.972 28.738 -0.050 0.000 0.915 173 Q HN 0.891 nan 8.270 nan 0.000 0.416 174 E N -0.121 120.064 120.200 -0.025 0.000 2.097 174 E HA -0.217 4.135 4.350 0.002 0.000 0.196 174 E C 1.851 178.448 176.600 -0.005 0.000 1.000 174 E CA 1.390 57.784 56.400 -0.011 0.000 0.804 174 E CB -0.229 29.459 29.700 -0.021 0.000 0.740 174 E HN 0.257 nan 8.360 nan 0.000 0.454 175 R N 0.196 120.697 120.500 0.001 0.000 2.073 175 R HA -0.088 4.253 4.340 0.002 0.000 0.229 175 R C 2.206 178.502 176.300 -0.006 0.000 1.120 175 R CA 0.835 56.938 56.100 0.004 0.000 0.967 175 R CB -0.288 30.029 30.300 0.027 0.000 0.862 175 R HN 0.218 nan 8.270 nan 0.000 0.436 176 L N 1.092 122.335 121.223 0.034 0.000 1.989 176 L HA -0.167 4.175 4.340 0.002 0.000 0.211 176 L C 1.921 178.765 176.870 -0.043 0.000 1.071 176 L CA 2.224 57.080 54.840 0.027 0.000 0.749 176 L CB -1.012 41.117 42.059 0.116 0.000 0.890 176 L HN 0.163 nan 8.230 nan 0.000 0.431 177 T N -0.351 114.195 114.554 -0.014 0.000 2.597 177 T HA -0.321 4.030 4.350 0.002 0.000 0.267 177 T C 1.937 176.590 174.700 -0.078 0.000 1.053 177 T CA 2.171 64.253 62.100 -0.030 0.000 1.165 177 T CB -0.330 68.539 68.868 0.001 0.000 0.863 177 T HN 0.313 nan 8.240 nan 0.000 0.427 178 K N 0.542 120.897 120.400 -0.075 0.000 2.103 178 K HA -0.124 4.197 4.320 0.002 0.000 0.207 178 K C 2.564 179.061 176.600 -0.173 0.000 1.048 178 K CA 1.262 57.490 56.287 -0.097 0.000 0.930 178 K CB -0.040 32.421 32.500 -0.065 0.000 0.716 178 K HN 0.444 nan 8.250 nan 0.000 0.444 179 Q N 0.078 119.727 119.800 -0.253 0.000 2.079 179 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 179 Q C 2.135 177.770 176.000 -0.608 0.000 0.974 179 Q CA 1.461 56.966 55.803 -0.496 0.000 0.840 179 Q CB -0.064 28.229 28.738 -0.742 0.000 0.898 179 Q HN 0.350 nan 8.270 nan 0.000 0.430 180 I N 0.868 121.163 120.570 -0.458 0.000 2.208 180 I HA -0.299 3.872 4.170 0.002 0.000 0.245 180 I C 2.457 178.445 176.117 -0.215 0.000 1.097 180 I CA 0.968 62.089 61.300 -0.298 0.000 1.363 180 I CB -0.446 37.463 38.000 -0.152 0.000 1.051 180 I HN 0.175 nan 8.210 nan 0.000 0.413 181 A N 0.478 123.184 122.820 -0.189 0.000 1.883 181 A HA -0.163 4.158 4.320 0.002 0.000 0.217 181 A C 2.428 179.913 177.584 -0.164 0.000 1.186 181 A CA 1.948 53.885 52.037 -0.167 0.000 0.624 181 A CB -0.990 17.925 19.000 -0.141 0.000 0.822 181 A HN 0.241 nan 8.150 nan 0.000 0.444 182 V N -0.195 119.620 119.914 -0.165 0.000 2.358 182 V HA -0.204 3.918 4.120 0.002 0.000 0.246 182 V C 3.052 179.072 176.094 -0.123 0.000 1.047 182 V CA 1.784 64.005 62.300 -0.131 0.000 1.035 182 V CB -1.253 30.498 31.823 -0.119 0.000 0.658 182 V HN 0.622 nan 8.190 nan 0.000 0.452 183 A N 0.025 122.752 122.820 -0.155 0.000 1.908 183 A HA -0.209 4.113 4.320 0.002 0.000 0.218 183 A C 2.180 179.712 177.584 -0.086 0.000 1.181 183 A CA 2.074 54.063 52.037 -0.081 0.000 0.627 183 A CB -0.554 18.422 19.000 -0.039 0.000 0.818 183 A HN 0.526 nan 8.150 nan 0.000 0.445 184 I N -0.632 119.859 120.570 -0.133 0.000 2.353 184 I HA -0.185 3.986 4.170 0.002 0.000 0.248 184 I C 2.512 178.521 176.117 -0.180 0.000 1.119 184 I CA 1.612 62.802 61.300 -0.183 0.000 1.417 184 I CB -0.597 37.261 38.000 -0.237 0.000 1.078 184 I HN 0.262 nan 8.210 nan 0.000 0.421 185 T N 0.330 114.797 114.554 -0.146 0.000 2.746 185 T HA -0.180 4.171 4.350 0.002 0.000 0.267 185 T C 1.697 176.348 174.700 -0.082 0.000 1.039 185 T CA 1.405 63.438 62.100 -0.111 0.000 1.142 185 T CB -0.278 68.536 68.868 -0.091 0.000 0.866 185 T HN 0.435 nan 8.240 nan 0.000 0.444 186 E N 1.243 121.401 120.200 -0.070 0.000 2.107 186 E HA 0.052 4.404 4.350 0.002 0.000 0.191 186 E C 2.283 178.853 176.600 -0.049 0.000 0.982 186 E CA 0.835 57.207 56.400 -0.047 0.000 0.809 186 E CB -0.136 29.546 29.700 -0.031 0.000 0.756 186 E HN 0.466 nan 8.360 nan 0.000 0.459 187 A N 0.257 123.038 122.820 -0.065 0.000 2.238 187 A HA 0.085 4.407 4.320 0.002 0.000 0.208 187 A C 1.639 179.175 177.584 -0.080 0.000 1.177 187 A CA 0.560 52.558 52.037 -0.066 0.000 0.804 187 A CB 0.098 19.056 19.000 -0.069 0.000 0.823 187 A HN 0.158 nan 8.150 nan 0.000 0.482 188 L N -3.269 117.900 121.223 -0.089 0.000 3.500 188 L HA 0.129 4.471 4.340 0.002 0.000 0.320 188 L C -0.046 176.801 176.870 -0.037 0.000 1.205 188 L CA -0.260 54.534 54.840 -0.076 0.000 1.117 188 L CB 0.326 42.295 42.059 -0.151 0.000 1.542 188 L HN 0.195 nan 8.230 nan 0.000 0.622 189 Q N 1.069 120.846 119.800 -0.037 0.000 2.431 189 Q HA -0.158 4.183 4.340 0.002 0.000 0.344 189 Q C -2.247 173.756 176.000 0.006 0.000 1.384 189 Q CA 0.425 56.219 55.803 -0.015 0.000 0.984 189 Q CB -1.346 27.389 28.738 -0.005 0.000 1.204 189 Q HN 0.315 nan 8.270 nan 0.000 0.392 190 P HA 0.209 nan 4.420 nan 0.000 0.279 190 P C -0.006 177.332 177.300 0.064 0.000 1.276 190 P CA 0.163 63.299 63.100 0.061 0.000 0.801 190 P CB 1.072 32.821 31.700 0.081 0.000 1.127 191 A N -0.027 122.850 122.820 0.095 0.000 2.119 191 A HA 0.404 4.725 4.320 0.002 0.000 0.216 191 A C 1.079 178.732 177.584 0.115 0.000 1.152 191 A CA 1.372 53.459 52.037 0.084 0.000 0.708 191 A CB -0.930 18.115 19.000 0.076 0.000 0.805 191 A HN 0.788 nan 8.150 nan 0.000 0.460 192 G N -2.517 106.377 108.800 0.156 0.000 2.489 192 G HA2 0.514 4.475 3.960 0.002 0.000 0.291 192 G HA3 0.514 4.475 3.960 0.002 0.000 0.291 192 G C -1.585 173.310 174.900 -0.009 0.000 1.487 192 G CA 0.227 45.445 45.100 0.198 0.000 0.795 192 G HN 1.240 nan 8.290 nan 0.000 0.513 193 V N -0.709 118.954 119.914 -0.418 0.000 3.077 193 V HA 0.948 5.069 4.120 0.002 0.000 0.299 193 V C -0.457 174.926 176.094 -1.186 0.000 1.276 193 V CA 0.482 62.264 62.300 -0.865 0.000 0.993 193 V CB 1.996 33.602 31.823 -0.362 0.000 1.076 193 V HN 2.102 nan 8.190 nan 0.000 0.434 194 G N 3.501 111.435 108.800 -1.444 0.000 2.638 194 G HA2 0.711 4.672 3.960 0.002 0.000 0.302 194 G HA3 0.711 4.672 3.960 0.002 0.000 0.302 194 G C -1.800 172.847 174.900 -0.423 0.000 1.365 194 G CA -0.588 43.969 45.100 -0.904 0.000 0.987 194 G HN 1.153 nan 8.290 nan 0.000 0.495 195 V N 1.121 120.992 119.914 -0.071 0.000 2.760 195 V HA 0.690 4.812 4.120 0.002 0.000 0.309 195 V C -0.647 175.556 176.094 0.183 0.000 1.077 195 V CA -0.723 61.621 62.300 0.074 0.000 0.910 195 V CB 1.963 33.773 31.823 -0.021 0.000 1.008 195 V HN 0.641 nan 8.190 nan 0.000 0.424 196 V N 5.559 125.616 119.914 0.238 0.000 2.686 196 V HA 0.585 4.707 4.120 0.002 0.000 0.306 196 V C -0.696 175.462 176.094 0.106 0.000 1.065 196 V CA -0.338 62.083 62.300 0.202 0.000 0.894 196 V CB 2.090 34.072 31.823 0.265 0.000 1.004 196 V HN 0.720 nan 8.190 nan 0.000 0.424 197 I N 4.426 125.032 120.570 0.061 0.000 2.509 197 I HA 0.576 4.747 4.170 0.002 0.000 0.293 197 I C -0.473 175.660 176.117 0.027 0.000 1.020 197 I CA -0.564 60.734 61.300 -0.002 0.000 1.088 197 I CB 2.310 40.318 38.000 0.014 0.000 1.267 197 I HN 0.788 nan 8.210 nan 0.000 0.430 198 E N 5.580 125.775 120.200 -0.009 0.000 2.224 198 E HA 0.850 5.201 4.350 0.002 0.000 0.265 198 E C -1.467 175.129 176.600 -0.007 0.000 0.878 198 E CA -0.932 55.482 56.400 0.023 0.000 0.759 198 E CB 2.527 32.258 29.700 0.051 0.000 1.164 198 E HN 0.641 nan 8.360 nan 0.000 0.414 199 A N 2.450 125.278 122.820 0.013 0.000 2.587 199 A HA 0.650 4.972 4.320 0.002 0.000 0.293 199 A C -0.802 176.753 177.584 -0.049 0.000 1.087 199 A CA -0.823 51.196 52.037 -0.030 0.000 0.692 199 A CB 2.228 21.239 19.000 0.017 0.000 1.291 199 A HN 0.488 nan 8.150 nan 0.000 0.407 200 T N 2.230 116.745 114.554 -0.066 0.000 2.749 200 T HA 0.423 4.775 4.350 0.002 0.000 0.287 200 T C -0.707 173.951 174.700 -0.070 0.000 0.970 200 T CA -0.028 62.059 62.100 -0.023 0.000 0.980 200 T CB -0.050 68.820 68.868 0.004 0.000 0.924 200 T HN 0.494 nan 8.240 nan 0.000 0.456 201 H N 4.313 123.419 119.070 0.059 0.000 2.594 201 H HA 0.207 4.764 4.556 0.002 0.000 0.304 201 H C 0.787 176.132 175.328 0.028 0.000 1.068 201 H CA -0.357 55.724 56.048 0.056 0.000 1.308 201 H CB 1.280 31.017 29.762 -0.041 0.000 1.409 201 H HN 0.568 nan 8.280 nan 0.000 0.460 202 M N 2.531 122.205 119.600 0.124 0.000 2.629 202 M HA -0.107 4.374 4.480 0.002 0.000 0.257 202 M C 1.802 178.120 176.300 0.029 0.000 1.071 202 M CA 0.833 56.173 55.300 0.068 0.000 1.077 202 M CB -0.001 32.636 32.600 0.062 0.000 1.423 202 M HN 0.643 nan 8.290 nan 0.000 0.508 203 C N -1.604 117.698 119.300 0.002 0.000 2.524 203 C HA 0.330 4.792 4.460 0.002 0.000 0.301 203 C C 1.563 176.484 174.990 -0.114 0.000 1.296 203 C CA -0.429 58.504 59.018 -0.141 0.000 1.683 203 C CB -1.365 26.135 27.740 -0.400 0.000 1.764 203 C HN 0.682 nan 8.230 nan 0.000 0.597 204 M N -0.894 118.689 119.600 -0.028 0.000 2.163 204 M HA 0.178 4.660 4.480 0.002 0.000 0.356 204 M C 1.124 177.427 176.300 0.005 0.000 0.863 204 M CA 0.405 55.696 55.300 -0.015 0.000 1.113 204 M CB 0.581 33.182 32.600 0.001 0.000 2.038 204 M HN 0.218 nan 8.290 nan 0.000 0.691 205 V N 1.058 120.980 119.914 0.015 0.000 2.251 205 V HA -0.159 3.963 4.120 0.002 0.000 0.237 205 V C 2.118 178.219 176.094 0.011 0.000 1.040 205 V CA 1.819 64.129 62.300 0.018 0.000 1.005 205 V CB -0.532 31.306 31.823 0.025 0.000 0.645 205 V HN 0.434 nan 8.190 nan 0.000 0.458 206 M N -0.699 118.907 119.600 0.010 0.000 2.081 206 M HA -0.020 4.462 4.480 0.002 0.000 0.261 206 M C 1.509 177.811 176.300 0.004 0.000 1.075 206 M CA 1.489 56.795 55.300 0.010 0.000 1.133 206 M CB -0.329 32.280 32.600 0.015 0.000 1.330 206 M HN 0.185 nan 8.290 nan 0.000 0.414 207 R N -0.451 120.044 120.500 -0.009 0.000 2.697 207 R HA 0.266 4.607 4.340 0.002 0.000 0.262 207 R C 1.316 177.606 176.300 -0.016 0.000 1.255 207 R CA 0.382 56.472 56.100 -0.017 0.000 1.136 207 R CB -0.352 29.917 30.300 -0.052 0.000 1.169 207 R HN 0.481 nan 8.270 nan 0.000 0.594 208 G N -1.100 107.691 108.800 -0.015 0.000 2.746 208 G HA2 -0.394 3.567 3.960 0.002 0.000 0.236 208 G HA3 -0.394 3.567 3.960 0.002 0.000 0.236 208 G C 0.658 175.558 174.900 0.000 0.000 1.172 208 G CA 1.179 46.274 45.100 -0.008 0.000 0.736 208 G HN 0.726 nan 8.290 nan 0.000 0.519 209 V N -3.466 116.449 119.914 0.002 0.000 6.590 209 V HA 0.319 4.440 4.120 0.002 0.000 0.077 209 V C -0.840 175.258 176.094 0.007 0.000 1.016 209 V CA 1.878 64.181 62.300 0.005 0.000 0.795 209 V CB -0.223 31.603 31.823 0.006 0.000 0.634 209 V HN 1.485 nan 8.190 nan 0.000 0.756 210 Q N 1.315 121.119 119.800 0.007 0.000 4.095 210 Q HA 0.297 4.639 4.340 0.002 0.000 0.145 210 Q C -1.390 174.616 176.000 0.010 0.000 0.849 210 Q CA 0.036 55.844 55.803 0.009 0.000 0.832 210 Q CB 0.642 29.385 28.738 0.009 0.000 1.511 210 Q HN 0.835 nan 8.270 nan 0.000 0.477 211 K N 2.778 123.185 120.400 0.011 0.000 3.237 211 K HA 0.291 4.613 4.320 0.002 0.000 0.197 211 K C 0.985 177.597 176.600 0.021 0.000 1.133 211 K CA -0.157 56.139 56.287 0.014 0.000 0.944 211 K CB 0.552 33.059 32.500 0.012 0.000 0.952 211 K HN 0.358 nan 8.250 nan 0.000 0.515 212 M N 0.302 119.914 119.600 0.020 0.000 2.557 212 M HA -0.055 4.426 4.480 0.002 0.000 0.259 212 M C 0.839 177.153 176.300 0.023 0.000 1.086 212 M CA 1.455 56.769 55.300 0.024 0.000 1.096 212 M CB -0.071 32.541 32.600 0.020 0.000 1.424 212 M HN 0.385 nan 8.290 nan 0.000 0.488 213 N N -0.252 118.460 118.700 0.020 0.000 2.142 213 N HA -0.090 4.651 4.740 0.002 0.000 0.186 213 N C 0.623 176.147 175.510 0.023 0.000 1.023 213 N CA 0.472 53.533 53.050 0.018 0.000 0.852 213 N CB 0.008 38.503 38.487 0.015 0.000 0.998 213 N HN 0.261 nan 8.380 nan 0.000 0.424 214 S N 0.760 116.475 115.700 0.026 0.000 2.558 214 S HA 0.017 4.489 4.470 0.002 0.000 0.287 214 S C -0.280 174.347 174.600 0.045 0.000 1.321 214 S CA 0.434 58.654 58.200 0.033 0.000 1.048 214 S CB 0.373 63.593 63.200 0.033 0.000 0.844 214 S HN 0.087 nan 8.310 nan 0.000 0.512 215 K N 2.047 122.475 120.400 0.047 0.000 2.482 215 K HA 0.419 4.741 4.320 0.002 0.000 0.251 215 K C -1.201 175.440 176.600 0.068 0.000 0.936 215 K CA -0.378 55.943 56.287 0.056 0.000 0.791 215 K CB 2.144 34.667 32.500 0.038 0.000 1.213 215 K HN 0.526 nan 8.250 nan 0.000 0.428 216 T N 2.031 116.647 114.554 0.103 0.000 2.749 216 T HA 0.407 4.758 4.350 0.002 0.000 0.287 216 T C -0.790 173.955 174.700 0.076 0.000 0.970 216 T CA -0.617 61.542 62.100 0.097 0.000 0.980 216 T CB 0.765 69.735 68.868 0.169 0.000 0.924 216 T HN 0.152 nan 8.240 nan 0.000 0.456 217 V N 4.894 124.840 119.914 0.054 0.000 2.384 217 V HA 0.603 4.725 4.120 0.002 0.000 0.287 217 V C 0.474 176.597 176.094 0.049 0.000 1.020 217 V CA -0.812 61.520 62.300 0.053 0.000 0.850 217 V CB 1.347 33.199 31.823 0.047 0.000 0.987 217 V HN 1.085 nan 8.190 nan 0.000 0.436 218 T N 1.174 115.761 114.554 0.055 0.000 2.924 218 T HA 0.895 5.247 4.350 0.002 0.000 0.291 218 T C -0.332 174.407 174.700 0.065 0.000 1.045 218 T CA -0.692 61.438 62.100 0.048 0.000 1.015 218 T CB 2.055 70.945 68.868 0.036 0.000 1.103 218 T HN 0.857 nan 8.240 nan 0.000 0.496 219 S N -0.069 115.668 115.700 0.062 0.000 2.550 219 S HA 0.722 5.193 4.470 0.002 0.000 0.270 219 S C -1.239 173.396 174.600 0.057 0.000 1.145 219 S CA -0.883 57.367 58.200 0.084 0.000 0.852 219 S CB 1.749 65.023 63.200 0.123 0.000 1.119 219 S HN 0.870 nan 8.310 nan 0.000 0.465 220 T N 3.529 118.112 114.554 0.048 0.000 2.937 220 T HA 0.541 4.892 4.350 0.002 0.000 0.297 220 T C -1.004 173.696 174.700 0.000 0.000 0.991 220 T CA -0.603 61.504 62.100 0.011 0.000 0.990 220 T CB 1.121 69.972 68.868 -0.028 0.000 0.991 220 T HN 0.647 nan 8.240 nan 0.000 0.440 221 M N 4.819 124.434 119.600 0.025 0.000 2.043 221 M HA 0.466 4.947 4.480 0.002 0.000 0.322 221 M C -0.966 175.352 176.300 0.031 0.000 0.962 221 M CA -0.411 54.916 55.300 0.046 0.000 0.927 221 M CB 0.925 33.611 32.600 0.144 0.000 1.466 221 M HN 0.422 nan 8.290 nan 0.000 0.412 222 L N 1.410 122.618 121.223 -0.025 0.000 2.334 222 L HA 0.928 5.269 4.340 0.002 0.000 0.272 222 L C 1.144 178.045 176.870 0.053 0.000 1.020 222 L CA -0.470 54.366 54.840 -0.007 0.000 0.812 222 L CB 1.598 43.622 42.059 -0.057 0.000 1.264 222 L HN 0.918 nan 8.230 nan 0.000 0.439 223 G N 0.972 109.806 108.800 0.057 0.000 2.550 223 G HA2 -0.306 3.656 3.960 0.002 0.000 0.277 223 G HA3 -0.306 3.656 3.960 0.002 0.000 0.277 223 G C 0.823 175.791 174.900 0.113 0.000 1.190 223 G CA 0.464 45.612 45.100 0.080 0.000 0.971 223 G HN 0.877 nan 8.290 nan 0.000 0.559 224 V N -2.339 117.655 119.914 0.134 0.000 2.594 224 V HA 0.031 4.152 4.120 0.002 0.000 0.253 224 V C 2.514 178.656 176.094 0.080 0.000 1.069 224 V CA 2.872 65.220 62.300 0.079 0.000 1.082 224 V CB -1.005 30.837 31.823 0.032 0.000 0.680 224 V HN 0.615 nan 8.190 nan 0.000 0.469 225 F N 0.524 120.458 119.950 -0.027 0.000 2.333 225 F HA -0.002 4.526 4.527 0.002 0.000 0.300 225 F C 2.754 178.554 175.800 -0.000 0.000 1.083 225 F CA 1.939 59.922 58.000 -0.028 0.000 1.395 225 F CB -0.128 38.821 39.000 -0.085 0.000 1.056 225 F HN 0.076 nan 8.300 nan 0.000 0.529 226 R N 0.221 120.823 120.500 0.171 0.000 2.105 226 R HA -0.041 4.300 4.340 0.002 0.000 0.214 226 R C 1.828 178.165 176.300 0.062 0.000 1.091 226 R CA 0.918 57.079 56.100 0.103 0.000 1.007 226 R CB 0.053 30.398 30.300 0.074 0.000 0.912 226 R HN 0.083 nan 8.270 nan 0.000 0.450 227 E N 0.605 120.834 120.200 0.048 0.000 2.170 227 E HA -0.060 4.291 4.350 0.002 0.000 0.191 227 E C -0.243 176.362 176.600 0.008 0.000 0.981 227 E CA 0.539 56.955 56.400 0.025 0.000 0.830 227 E CB -0.058 29.654 29.700 0.021 0.000 0.775 227 E HN 0.215 nan 8.360 nan 0.000 0.470 228 D N 1.533 121.929 120.400 -0.006 0.000 2.412 228 D HA 0.082 4.724 4.640 0.002 0.000 0.224 228 D C -1.605 174.672 176.300 -0.038 0.000 1.093 228 D CA -2.490 51.491 54.000 -0.030 0.000 0.850 228 D CB 1.484 42.250 40.800 -0.056 0.000 1.046 228 D HN -0.205 nan 8.370 nan 0.000 0.507 229 P HA -0.182 nan 4.420 nan 0.000 0.219 229 P C 0.920 178.202 177.300 -0.030 0.000 1.146 229 P CA 0.785 63.877 63.100 -0.014 0.000 0.808 229 P CB 0.486 32.182 31.700 -0.007 0.000 0.779 230 K N -0.417 119.955 120.400 -0.046 0.000 2.103 230 K HA -0.005 4.317 4.320 0.002 0.000 0.204 230 K C 2.194 178.741 176.600 -0.088 0.000 1.052 230 K CA 1.255 57.509 56.287 -0.055 0.000 0.945 230 K CB -1.425 31.044 32.500 -0.052 0.000 0.722 230 K HN 0.159 nan 8.250 nan 0.000 0.443 231 T N 1.071 115.537 114.554 -0.146 0.000 2.777 231 T HA -0.087 4.264 4.350 0.002 0.000 0.266 231 T C 1.954 176.489 174.700 -0.275 0.000 1.040 231 T CA 0.984 62.915 62.100 -0.281 0.000 1.141 231 T CB 0.004 68.609 68.868 -0.439 0.000 0.868 231 T HN 0.250 nan 8.240 nan 0.000 0.444 232 R N 0.931 121.340 120.500 -0.152 0.000 2.081 232 R HA -0.103 4.238 4.340 0.002 0.000 0.235 232 R C 2.187 178.535 176.300 0.080 0.000 1.131 232 R CA 1.574 57.693 56.100 0.032 0.000 0.960 232 R CB -0.068 30.273 30.300 0.069 0.000 0.856 232 R HN 0.467 nan 8.270 nan 0.000 0.436 233 E N -0.025 120.182 120.200 0.011 0.000 2.072 233 E HA -0.224 4.128 4.350 0.002 0.000 0.191 233 E C 1.881 178.477 176.600 -0.007 0.000 0.985 233 E CA 1.474 57.874 56.400 0.000 0.000 0.801 233 E CB -0.002 29.689 29.700 -0.015 0.000 0.750 233 E HN 0.433 nan 8.360 nan 0.000 0.452 234 E N 0.213 120.406 120.200 -0.011 0.000 2.077 234 E HA -0.224 4.127 4.350 0.002 0.000 0.193 234 E C 1.888 178.516 176.600 0.046 0.000 0.989 234 E CA 0.932 57.329 56.400 -0.005 0.000 0.800 234 E CB -0.165 29.519 29.700 -0.027 0.000 0.746 234 E HN 0.212 nan 8.360 nan 0.000 0.452 235 F N 1.511 121.419 119.950 -0.069 0.000 2.095 235 F HA -0.154 4.374 4.527 0.002 0.000 0.298 235 F C 1.836 177.653 175.800 0.028 0.000 1.104 235 F CA 1.458 59.472 58.000 0.024 0.000 1.232 235 F CB -0.381 38.705 39.000 0.144 0.000 0.987 235 F HN 0.034 nan 8.300 nan 0.000 0.475 236 L N -0.704 120.395 121.223 -0.206 0.000 2.141 236 L HA -0.192 4.149 4.340 0.002 0.000 0.209 236 L C 2.311 179.042 176.870 -0.231 0.000 1.094 236 L CA 1.566 56.219 54.840 -0.312 0.000 0.763 236 L CB -1.033 40.948 42.059 -0.129 0.000 0.908 236 L HN 0.159 nan 8.230 nan 0.000 0.437 237 T N -0.072 114.401 114.554 -0.135 0.000 2.737 237 T HA -0.101 4.251 4.350 0.002 0.000 0.265 237 T C 1.793 176.424 174.700 -0.116 0.000 1.038 237 T CA 0.827 62.865 62.100 -0.103 0.000 1.144 237 T CB -0.052 68.781 68.868 -0.059 0.000 0.866 237 T HN 0.023 nan 8.240 nan 0.000 0.434 238 L N 1.513 122.675 121.223 -0.102 0.000 2.353 238 L HA 0.099 4.441 4.340 0.002 0.000 0.220 238 L C 2.080 178.868 176.870 -0.137 0.000 1.133 238 L CA 1.287 56.079 54.840 -0.079 0.000 0.798 238 L CB -0.966 41.089 42.059 -0.005 0.000 0.922 238 L HN 0.497 nan 8.230 nan 0.000 0.445 239 I N -4.770 115.641 120.570 -0.266 0.000 3.854 239 I HA 0.050 4.221 4.170 0.002 0.000 0.312 239 I C 2.480 178.394 176.117 -0.340 0.000 1.273 239 I CA 0.073 61.154 61.300 -0.364 0.000 1.298 239 I CB -0.236 37.392 38.000 -0.619 0.000 1.071 239 I HN 0.002 nan 8.210 nan 0.000 0.428 240 R N 1.903 122.248 120.500 -0.259 0.000 2.143 240 R HA -0.181 4.160 4.340 0.002 0.000 0.239 240 R C 1.652 177.869 176.300 -0.139 0.000 1.126 240 R CA 2.125 58.115 56.100 -0.183 0.000 0.927 240 R CB -0.381 29.841 30.300 -0.131 0.000 0.860 240 R HN 0.515 nan 8.270 nan 0.000 0.433 241 S N 0.000 115.635 115.700 -0.109 0.000 2.498 241 S HA 0.000 4.471 4.470 0.002 0.000 0.327 241 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 241 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517