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_B 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 0.000 176.302 176.300 0.003 0.000 0.893 48 R CA 0.000 56.100 56.100 0.000 0.000 0.921 48 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 49 P HA 0.178 nan 4.420 nan 0.000 0.271 49 P C -0.534 176.777 177.300 0.019 0.000 1.220 49 P CA -0.434 62.678 63.100 0.019 0.000 0.768 49 P CB 0.845 32.552 31.700 0.012 0.000 0.848 50 R N 1.710 122.230 120.500 0.033 0.000 2.811 50 R HA 0.250 4.591 4.340 0.001 0.000 0.265 50 R C 0.203 176.519 176.300 0.027 0.000 1.026 50 R CA 0.448 56.566 56.100 0.029 0.000 1.142 50 R CB 0.274 30.608 30.300 0.056 0.000 1.027 50 R HN 0.797 nan 8.270 nan 0.000 0.465 51 S N 0.596 116.309 115.700 0.022 0.000 2.588 51 S HA 0.204 4.674 4.470 0.001 0.000 0.275 51 S C 0.338 174.952 174.600 0.024 0.000 1.130 51 S CA -1.070 57.143 58.200 0.021 0.000 0.855 51 S CB 1.788 64.996 63.200 0.014 0.000 1.116 51 S HN 0.636 nan 8.310 nan 0.000 0.472 52 E N 1.247 121.462 120.200 0.024 0.000 2.208 52 E HA -0.254 4.096 4.350 0.001 0.000 0.202 52 E C 1.540 178.155 176.600 0.025 0.000 1.014 52 E CA 1.845 58.262 56.400 0.027 0.000 0.819 52 E CB -0.222 29.493 29.700 0.024 0.000 0.735 52 E HN 0.877 nan 8.360 nan 0.000 0.469 53 E N 0.651 120.862 120.200 0.019 0.000 2.028 53 E HA -0.183 4.167 4.350 0.001 0.000 0.191 53 E C 1.470 178.080 176.600 0.017 0.000 0.988 53 E CA 1.257 57.667 56.400 0.017 0.000 0.799 53 E CB 0.105 29.812 29.700 0.012 0.000 0.755 53 E HN 0.108 nan 8.360 nan 0.000 0.447 54 D N 0.744 121.153 120.400 0.014 0.000 2.149 54 D HA -0.208 4.432 4.640 0.001 0.000 0.194 54 D C 1.668 177.977 176.300 0.016 0.000 1.001 54 D CA 0.936 54.942 54.000 0.010 0.000 0.849 54 D CB -0.576 40.228 40.800 0.006 0.000 0.939 54 D HN 0.212 nan 8.370 nan 0.000 0.449 55 N N 0.950 119.665 118.700 0.026 0.000 2.013 55 N HA -0.142 4.598 4.740 0.001 0.000 0.195 55 N C 1.733 177.265 175.510 0.038 0.000 1.051 55 N CA 0.967 54.038 53.050 0.034 0.000 0.851 55 N CB -0.398 38.115 38.487 0.045 0.000 1.044 55 N HN 0.417 nan 8.380 nan 0.000 0.422 56 E N 0.859 121.083 120.200 0.040 0.000 2.097 56 E HA -0.138 4.212 4.350 0.001 0.000 0.196 56 E C 2.057 178.683 176.600 0.044 0.000 1.000 56 E CA 0.736 57.165 56.400 0.048 0.000 0.804 56 E CB -0.209 29.515 29.700 0.040 0.000 0.740 56 E HN 0.344 nan 8.360 nan 0.000 0.454 57 L N 0.849 122.090 121.223 0.029 0.000 2.275 57 L HA -0.108 4.232 4.340 0.001 0.000 0.215 57 L C 1.831 178.710 176.870 0.015 0.000 1.119 57 L CA 0.579 55.431 54.840 0.021 0.000 0.790 57 L CB -0.295 41.771 42.059 0.012 0.000 0.919 57 L HN 0.143 nan 8.230 nan 0.000 0.443 58 N N -0.543 118.164 118.700 0.012 0.000 2.368 58 N HA -0.009 4.731 4.740 0.001 0.000 0.178 58 N C 1.756 177.262 175.510 -0.007 0.000 1.076 58 N CA 0.148 53.195 53.050 -0.005 0.000 0.889 58 N CB 0.338 38.818 38.487 -0.012 0.000 1.040 58 N HN 0.099 nan 8.380 nan 0.000 0.463 59 L N 2.872 124.109 121.223 0.024 0.000 1.991 59 L HA -0.137 4.203 4.340 0.001 0.000 0.221 59 L C -0.945 175.913 176.870 -0.021 0.000 1.079 59 L CA 2.401 57.262 54.840 0.035 0.000 0.778 59 L CB -1.576 40.551 42.059 0.113 0.000 0.893 59 L HN 0.031 nan 8.230 nan 0.000 0.437 60 P HA -0.138 nan 4.420 nan 0.000 0.216 60 P C 1.250 178.478 177.300 -0.120 0.000 1.150 60 P CA 1.641 64.732 63.100 -0.014 0.000 0.843 60 P CB -0.204 31.542 31.700 0.077 0.000 0.787 61 N N -0.739 117.910 118.700 -0.086 0.000 2.120 61 N HA -0.099 4.642 4.740 0.001 0.000 0.188 61 N C 1.775 177.183 175.510 -0.171 0.000 1.024 61 N CA 1.134 54.118 53.050 -0.109 0.000 0.852 61 N CB -0.698 37.742 38.487 -0.079 0.000 1.003 61 N HN 0.194 nan 8.380 nan 0.000 0.424 62 L N 1.108 122.226 121.223 -0.175 0.000 1.994 62 L HA -0.127 4.213 4.340 0.001 0.000 0.208 62 L C 2.618 179.316 176.870 -0.287 0.000 1.071 62 L CA 1.225 55.922 54.840 -0.240 0.000 0.745 62 L CB -0.689 41.292 42.059 -0.130 0.000 0.892 62 L HN 0.091 nan 8.230 nan 0.000 0.431 63 A N 0.068 122.688 122.820 -0.333 0.000 1.958 63 A HA -0.270 4.051 4.320 0.001 0.000 0.221 63 A C 2.474 179.790 177.584 -0.447 0.000 1.178 63 A CA 2.133 53.827 52.037 -0.572 0.000 0.642 63 A CB -0.749 17.431 19.000 -1.366 0.000 0.816 63 A HN 0.471 nan 8.150 nan 0.000 0.453 64 A N -0.531 122.088 122.820 -0.335 0.000 1.897 64 A HA 0.272 4.592 4.320 0.001 0.000 0.215 64 A C 2.498 179.979 177.584 -0.172 0.000 1.181 64 A CA 1.786 53.692 52.037 -0.219 0.000 0.620 64 A CB -0.942 17.967 19.000 -0.152 0.000 0.821 64 A HN 1.056 nan 8.150 nan 0.000 0.443 65 A N -1.265 121.422 122.820 -0.221 0.000 1.902 65 A HA -0.103 4.217 4.320 0.001 0.000 0.217 65 A C 2.119 179.584 177.584 -0.197 0.000 1.181 65 A CA 1.489 53.384 52.037 -0.237 0.000 0.623 65 A CB -0.833 17.958 19.000 -0.350 0.000 0.818 65 A HN 0.635 nan 8.150 nan 0.000 0.443 66 Y N -0.640 119.593 120.300 -0.112 0.000 2.163 66 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 66 Y C 3.197 179.048 175.900 -0.082 0.000 1.136 66 Y CA 1.115 59.162 58.100 -0.089 0.000 1.147 66 Y CB -0.135 38.261 38.460 -0.106 0.000 0.987 66 Y HN 0.383 nan 8.280 nan 0.000 0.509 67 S N -0.695 115.022 115.700 0.029 0.000 2.400 67 S HA -0.255 4.216 4.470 0.001 0.000 0.232 67 S C 2.309 176.914 174.600 0.008 0.000 1.025 67 S CA 1.505 59.704 58.200 -0.003 0.000 0.993 67 S CB -0.566 62.595 63.200 -0.064 0.000 0.808 67 S HN 0.479 nan 8.310 nan 0.000 0.478 68 S N 0.806 116.500 115.700 -0.010 0.000 2.345 68 S HA -0.018 4.452 4.470 0.001 0.000 0.220 68 S C 1.802 176.413 174.600 0.018 0.000 1.031 68 S CA 1.330 59.525 58.200 -0.008 0.000 0.996 68 S CB -0.592 62.588 63.200 -0.034 0.000 0.882 68 S HN 0.617 nan 8.310 nan 0.000 0.445 69 I N 1.201 121.795 120.570 0.041 0.000 2.208 69 I HA -0.183 3.987 4.170 0.001 0.000 0.245 69 I C 2.355 178.509 176.117 0.062 0.000 1.097 69 I CA 0.806 62.146 61.300 0.066 0.000 1.363 69 I CB -0.540 37.541 38.000 0.136 0.000 1.051 69 I HN 0.291 nan 8.210 nan 0.000 0.413 70 L N 0.780 122.042 121.223 0.066 0.000 1.997 70 L HA -0.268 4.072 4.340 0.001 0.000 0.216 70 L C 2.721 179.612 176.870 0.035 0.000 1.074 70 L CA 1.994 56.862 54.840 0.048 0.000 0.763 70 L CB -0.756 41.329 42.059 0.044 0.000 0.890 70 L HN 0.151 nan 8.230 nan 0.000 0.434 71 R N -1.387 119.131 120.500 0.030 0.000 2.070 71 R HA -0.104 4.237 4.340 0.001 0.000 0.233 71 R C 2.154 178.468 176.300 0.022 0.000 1.137 71 R CA 1.521 57.635 56.100 0.023 0.000 0.945 71 R CB -0.640 29.671 30.300 0.018 0.000 0.845 71 R HN 0.339 nan 8.270 nan 0.000 0.430 72 S N 1.247 116.961 115.700 0.023 0.000 2.441 72 S HA -0.130 4.341 4.470 0.001 0.000 0.242 72 S C 1.830 176.445 174.600 0.025 0.000 1.018 72 S CA 1.082 59.295 58.200 0.022 0.000 0.988 72 S CB -0.181 63.032 63.200 0.022 0.000 0.778 72 S HN 0.257 nan 8.310 nan 0.000 0.498 73 L N -0.676 120.564 121.223 0.029 0.000 2.357 73 L HA 0.292 4.633 4.340 0.001 0.000 0.211 73 L C 1.902 178.786 176.870 0.024 0.000 1.075 73 L CA 0.681 55.538 54.840 0.029 0.000 0.830 73 L CB -0.061 42.018 42.059 0.034 0.000 0.996 73 L HN 0.511 nan 8.230 nan 0.000 0.467 74 G N -1.054 107.760 108.800 0.022 0.000 2.370 74 G HA2 -0.125 3.835 3.960 0.001 0.000 0.174 74 G HA3 -0.125 3.835 3.960 0.001 0.000 0.174 74 G C 0.044 174.955 174.900 0.019 0.000 1.002 74 G CA -0.598 44.514 45.100 0.019 0.000 0.730 74 G HN 0.064 nan 8.290 nan 0.000 0.497 75 E N 0.709 120.922 120.200 0.022 0.000 2.314 75 E HA 0.429 4.780 4.350 0.001 0.000 0.262 75 E C -0.951 175.663 176.600 0.023 0.000 1.093 75 E CA -0.439 55.974 56.400 0.022 0.000 0.908 75 E CB 1.400 31.114 29.700 0.023 0.000 1.091 75 E HN 0.167 nan 8.360 nan 0.000 0.425 76 D N 1.788 122.202 120.400 0.023 0.000 2.443 76 D HA 0.215 4.855 4.640 0.001 0.000 0.221 76 D C -2.026 174.293 176.300 0.030 0.000 1.097 76 D CA -2.349 51.666 54.000 0.025 0.000 0.865 76 D CB 1.122 41.935 40.800 0.022 0.000 1.034 76 D HN -0.083 nan 8.370 nan 0.000 0.511 77 P HA -0.141 nan 4.420 nan 0.000 0.227 77 P C 0.843 178.176 177.300 0.055 0.000 1.145 77 P CA 0.890 64.018 63.100 0.047 0.000 0.769 77 P CB 0.297 32.026 31.700 0.048 0.000 0.769 78 Q N -1.424 118.402 119.800 0.044 0.000 2.398 78 Q HA 0.075 4.416 4.340 0.001 0.000 0.204 78 Q C 0.724 176.744 176.000 0.034 0.000 0.932 78 Q CA 0.345 56.173 55.803 0.042 0.000 0.916 78 Q CB -0.180 28.578 28.738 0.034 0.000 1.024 78 Q HN 0.402 nan 8.270 nan 0.000 0.504 79 R N 1.154 121.672 120.500 0.030 0.000 2.619 79 R HA -0.047 4.293 4.340 0.001 0.000 0.268 79 R C 1.756 178.070 176.300 0.024 0.000 0.990 79 R CA 0.748 56.863 56.100 0.024 0.000 1.092 79 R CB 0.035 30.348 30.300 0.021 0.000 0.935 79 R HN 0.307 nan 8.270 nan 0.000 0.415 80 Q N 2.151 121.962 119.800 0.017 0.000 2.268 80 Q HA -0.150 4.190 4.340 0.001 0.000 0.210 80 Q C 1.839 177.848 176.000 0.015 0.000 0.988 80 Q CA 2.135 57.946 55.803 0.014 0.000 0.883 80 Q CB -0.486 28.257 28.738 0.008 0.000 0.911 80 Q HN 0.920 nan 8.270 nan 0.000 0.430 81 G N -1.978 106.832 108.800 0.016 0.000 3.159 81 G HA2 0.350 4.311 3.960 0.001 0.000 0.232 81 G HA3 0.350 4.311 3.960 0.001 0.000 0.232 81 G C 1.035 175.949 174.900 0.023 0.000 1.116 81 G CA 0.450 45.560 45.100 0.016 0.000 0.767 81 G HN 0.380 nan 8.290 nan 0.000 0.547 82 L N 0.379 121.621 121.223 0.031 0.000 2.638 82 L HA 0.488 4.828 4.340 0.001 0.000 0.232 82 L C 2.345 179.255 176.870 0.067 0.000 1.099 82 L CA 0.436 55.300 54.840 0.040 0.000 0.883 82 L CB -0.128 41.952 42.059 0.035 0.000 1.136 82 L HN 0.084 nan 8.230 nan 0.000 0.492 83 L N -0.278 120.987 121.223 0.070 0.000 1.951 83 L HA -0.316 4.024 4.340 0.001 0.000 0.222 83 L C 1.951 178.923 176.870 0.171 0.000 1.078 83 L CA 1.774 56.676 54.840 0.103 0.000 0.778 83 L CB -0.525 41.573 42.059 0.065 0.000 0.893 83 L HN 0.166 nan 8.230 nan 0.000 0.436 84 K N -0.871 119.607 120.400 0.131 0.000 2.555 84 K HA -0.047 4.273 4.320 0.001 0.000 0.193 84 K C 1.820 178.549 176.600 0.215 0.000 1.032 84 K CA 0.628 57.025 56.287 0.183 0.000 1.004 84 K CB -0.132 32.411 32.500 0.071 0.000 0.804 84 K HN 0.327 nan 8.250 nan 0.000 0.496 85 T N 1.609 116.248 114.554 0.141 0.000 2.622 85 T HA -0.105 4.245 4.350 0.001 0.000 0.266 85 T C -0.986 173.748 174.700 0.057 0.000 1.047 85 T CA 1.202 63.344 62.100 0.069 0.000 1.159 85 T CB -0.795 68.088 68.868 0.026 0.000 0.863 85 T HN 0.114 nan 8.240 nan 0.000 0.422 86 P HA -0.135 nan 4.420 nan 0.000 0.217 86 P C 1.201 178.446 177.300 -0.092 0.000 1.151 86 P CA 1.073 64.151 63.100 -0.036 0.000 0.849 86 P CB -0.096 31.500 31.700 -0.172 0.000 0.787 87 W N -0.502 120.822 121.300 0.040 0.000 2.441 87 W HA 0.026 4.686 4.660 0.000 0.000 0.302 87 W C 2.410 178.929 176.519 -0.001 0.000 1.191 87 W CA 0.999 58.362 57.345 0.030 0.000 1.327 87 W CB -0.854 28.612 29.460 0.010 0.000 1.128 87 W HN -0.045 nan 8.180 nan 0.000 0.522 88 R N 0.292 120.901 120.500 0.181 0.000 2.081 88 R HA -0.129 4.211 4.340 0.001 0.000 0.235 88 R C 2.398 178.667 176.300 -0.052 0.000 1.131 88 R CA 1.705 57.833 56.100 0.047 0.000 0.960 88 R CB -0.834 29.477 30.300 0.018 0.000 0.856 88 R HN 0.018 nan 8.270 nan 0.000 0.436 89 A N 1.253 123.999 122.820 -0.123 0.000 1.883 89 A HA -0.166 4.154 4.320 0.001 0.000 0.217 89 A C 2.376 179.849 177.584 -0.185 0.000 1.186 89 A CA 1.850 53.674 52.037 -0.354 0.000 0.624 89 A CB -0.708 17.815 19.000 -0.795 0.000 0.822 89 A HN 0.418 nan 8.150 nan 0.000 0.444 90 A N -1.063 121.801 122.820 0.073 0.000 1.873 90 A HA -0.066 4.254 4.320 0.001 0.000 0.215 90 A C 2.304 179.927 177.584 0.065 0.000 1.186 90 A CA 2.262 54.419 52.037 0.199 0.000 0.616 90 A CB -1.327 17.734 19.000 0.101 0.000 0.823 90 A HN 0.443 nan 8.150 nan 0.000 0.442 91 T N 0.497 115.070 114.554 0.031 0.000 2.720 91 T HA -0.057 4.293 4.350 0.001 0.000 0.268 91 T C 2.180 176.831 174.700 -0.082 0.000 1.037 91 T CA 1.633 63.737 62.100 0.006 0.000 1.144 91 T CB -0.456 68.419 68.868 0.012 0.000 0.864 91 T HN 0.597 nan 8.240 nan 0.000 0.444 92 A N 1.534 124.241 122.820 -0.187 0.000 1.855 92 A HA -0.033 4.287 4.320 0.001 0.000 0.215 92 A C 2.224 179.388 177.584 -0.700 0.000 1.191 92 A CA 1.798 53.554 52.037 -0.467 0.000 0.613 92 A CB -0.709 18.022 19.000 -0.448 0.000 0.829 92 A HN 0.403 nan 8.150 nan 0.000 0.442 93 M N -0.004 119.398 119.600 -0.329 0.000 2.435 93 M HA -0.141 4.339 4.480 0.001 0.000 0.262 93 M C 1.819 178.107 176.300 -0.020 0.000 1.065 93 M CA 1.505 56.741 55.300 -0.107 0.000 1.076 93 M CB -0.603 32.107 32.600 0.183 0.000 1.403 93 M HN 0.535 nan 8.290 nan 0.000 0.454 94 Q N -2.000 117.786 119.800 -0.025 0.000 2.250 94 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 94 Q C 1.837 177.871 176.000 0.056 0.000 0.941 94 Q CA 1.026 56.858 55.803 0.049 0.000 0.872 94 Q CB -0.219 28.556 28.738 0.061 0.000 0.965 94 Q HN 0.581 nan 8.270 nan 0.000 0.480 95 F N 0.523 120.390 119.950 -0.140 0.000 2.186 95 F HA -0.124 4.403 4.527 0.000 0.000 0.299 95 F C 1.457 177.310 175.800 0.089 0.000 1.090 95 F CA 1.285 59.239 58.000 -0.076 0.000 1.307 95 F CB -0.153 38.754 39.000 -0.155 0.000 1.019 95 F HN -0.020 nan 8.300 nan 0.000 0.489 96 F N -0.244 119.662 119.950 -0.073 0.000 2.407 96 F HA -0.091 4.436 4.527 0.000 0.000 0.299 96 F C 1.798 177.497 175.800 -0.169 0.000 1.097 96 F CA 0.784 58.692 58.000 -0.154 0.000 1.422 96 F CB -0.377 38.624 39.000 0.001 0.000 1.067 96 F HN 0.045 nan 8.300 nan 0.000 0.539 97 T N -2.783 111.811 114.554 0.066 0.000 3.182 97 T HA 0.082 4.432 4.350 0.001 0.000 0.277 97 T C 1.118 175.796 174.700 -0.037 0.000 1.013 97 T CA -0.528 61.576 62.100 0.007 0.000 0.900 97 T CB -0.229 68.789 68.868 0.251 0.000 1.098 97 T HN 0.308 nan 8.240 nan 0.000 0.543 98 K N 1.171 121.512 120.400 -0.098 0.000 2.574 98 K HA 0.137 4.457 4.320 0.001 0.000 0.193 98 K C 2.032 178.562 176.600 -0.115 0.000 1.035 98 K CA 0.868 57.111 56.287 -0.074 0.000 0.982 98 K CB -0.571 31.865 32.500 -0.107 0.000 0.795 98 K HN 0.306 nan 8.250 nan 0.000 0.491 99 G N 0.398 109.060 108.800 -0.229 0.000 2.448 99 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 99 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 99 G C 0.914 175.692 174.900 -0.205 0.000 1.135 99 G CA 0.153 45.093 45.100 -0.265 0.000 0.784 99 G HN 0.394 nan 8.290 nan 0.000 0.543 100 Y N 1.194 121.454 120.300 -0.067 0.000 2.315 100 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 100 Y C 2.688 178.558 175.900 -0.051 0.000 1.154 100 Y CA 1.166 59.236 58.100 -0.051 0.000 1.229 100 Y CB 0.148 38.595 38.460 -0.021 0.000 0.980 100 Y HN 0.365 nan 8.280 nan 0.000 0.540 101 Q N 0.824 120.680 119.800 0.093 0.000 2.412 101 Q HA 0.252 4.592 4.340 0.001 0.000 0.298 101 Q C -0.778 175.221 176.000 -0.002 0.000 0.938 101 Q CA 0.137 55.966 55.803 0.044 0.000 0.968 101 Q CB -0.010 28.753 28.738 0.042 0.000 1.187 101 Q HN 0.443 nan 8.270 nan 0.000 0.421 102 E N 0.385 120.567 120.200 -0.030 0.000 2.447 102 E HA 0.448 4.799 4.350 0.001 0.000 0.279 102 E C -1.255 175.291 176.600 -0.090 0.000 1.053 102 E CA -0.705 55.657 56.400 -0.063 0.000 0.840 102 E CB 2.081 31.725 29.700 -0.094 0.000 1.409 102 E HN 0.369 nan 8.360 nan 0.000 0.461 103 T N -2.288 112.211 114.554 -0.092 0.000 2.889 103 T HA 0.320 4.671 4.350 0.001 0.000 0.315 103 T C 0.702 175.355 174.700 -0.079 0.000 1.291 103 T CA -0.794 61.251 62.100 -0.092 0.000 1.028 103 T CB 0.946 69.792 68.868 -0.037 0.000 1.235 103 T HN 0.646 nan 8.240 nan 0.000 0.491 104 I N 1.311 121.846 120.570 -0.057 0.000 2.381 104 I HA -0.247 3.923 4.170 0.001 0.000 0.255 104 I C 2.069 178.181 176.117 -0.009 0.000 1.140 104 I CA 1.820 63.115 61.300 -0.008 0.000 1.404 104 I CB -0.215 37.825 38.000 0.066 0.000 1.075 104 I HN 0.786 nan 8.210 nan 0.000 0.433 105 S N 0.984 116.677 115.700 -0.011 0.000 2.359 105 S HA -0.229 4.242 4.470 0.001 0.000 0.224 105 S C 1.512 176.102 174.600 -0.017 0.000 1.035 105 S CA 1.731 59.924 58.200 -0.012 0.000 1.018 105 S CB -0.522 62.672 63.200 -0.009 0.000 0.876 105 S HN 0.580 nan 8.310 nan 0.000 0.448 106 D N 0.977 121.364 120.400 -0.021 0.000 2.190 106 D HA -0.096 4.545 4.640 0.001 0.000 0.200 106 D C 1.933 178.222 176.300 -0.018 0.000 0.992 106 D CA 1.055 55.043 54.000 -0.020 0.000 0.854 106 D CB -0.270 40.515 40.800 -0.024 0.000 0.936 106 D HN 0.320 nan 8.370 nan 0.000 0.462 107 V N 0.618 120.521 119.914 -0.018 0.000 2.339 107 V HA -0.072 4.048 4.120 0.001 0.000 0.234 107 V C 1.909 177.993 176.094 -0.017 0.000 1.053 107 V CA 0.161 62.454 62.300 -0.012 0.000 1.042 107 V CB -0.663 31.156 31.823 -0.008 0.000 0.678 107 V HN 0.056 nan 8.190 nan 0.000 0.475 108 L N 1.603 122.815 121.223 -0.017 0.000 4.728 108 L HA -0.433 3.907 4.340 0.001 0.000 0.053 108 L C 2.385 179.228 176.870 -0.044 0.000 2.527 108 L CA 2.714 57.538 54.840 -0.026 0.000 1.877 108 L CB -1.068 40.976 42.059 -0.024 0.000 2.537 108 L HN 0.780 nan 8.230 nan 0.000 0.771 109 N N -0.424 118.244 118.700 -0.054 0.000 2.247 109 N HA -0.239 4.502 4.740 0.001 0.000 0.189 109 N C 1.170 176.612 175.510 -0.112 0.000 1.009 109 N CA 2.017 55.019 53.050 -0.082 0.000 0.872 109 N CB -1.128 37.318 38.487 -0.069 0.000 0.980 109 N HN 0.694 nan 8.380 nan 0.000 0.436 110 D N 1.027 121.379 120.400 -0.080 0.000 2.239 110 D HA -0.086 4.555 4.640 0.001 0.000 0.202 110 D C 0.298 176.523 176.300 -0.125 0.000 0.993 110 D CA 1.485 55.437 54.000 -0.079 0.000 0.874 110 D CB -0.006 40.774 40.800 -0.034 0.000 0.922 110 D HN 0.592 nan 8.370 nan 0.000 0.464 111 A N 0.483 123.219 122.820 -0.140 0.000 2.872 111 A HA 0.504 4.825 4.320 0.001 0.000 0.305 111 A C -0.770 176.719 177.584 -0.157 0.000 1.171 111 A CA -0.530 51.392 52.037 -0.192 0.000 0.782 111 A CB 0.526 19.607 19.000 0.135 0.000 1.329 111 A HN 0.137 nan 8.150 nan 0.000 0.432 112 I N 2.023 122.322 120.570 -0.452 0.000 2.560 112 I HA 0.677 4.848 4.170 0.001 0.000 0.283 112 I C -1.982 173.966 176.117 -0.282 0.000 1.115 112 I CA -0.643 60.563 61.300 -0.156 0.000 1.066 112 I CB 0.695 38.635 38.000 -0.100 0.000 1.221 112 I HN 0.337 nan 8.210 nan 0.000 0.450 113 F N 4.444 124.407 119.950 0.022 0.000 2.470 113 F HA 0.526 5.054 4.527 0.003 0.000 0.329 113 F C 0.264 176.085 175.800 0.035 0.000 1.072 113 F CA -0.806 57.209 58.000 0.025 0.000 0.989 113 F CB 0.780 39.794 39.000 0.023 0.000 1.193 113 F HN 0.292 nan 8.300 nan 0.000 0.481 114 D N 1.467 121.992 120.400 0.209 0.000 2.359 114 D HA 0.167 4.808 4.640 0.001 0.000 0.230 114 D C 0.263 176.648 176.300 0.140 0.000 1.118 114 D CA 0.217 54.301 54.000 0.141 0.000 0.844 114 D CB 1.703 42.557 40.800 0.091 0.000 1.059 114 D HN 0.588 nan 8.370 nan 0.000 0.493 115 E N 1.135 121.416 120.200 0.135 0.000 2.660 115 E HA 0.011 4.361 4.350 0.001 0.000 0.216 115 E C -0.607 176.066 176.600 0.121 0.000 0.986 115 E CA -0.367 56.096 56.400 0.107 0.000 1.037 115 E CB 0.043 29.787 29.700 0.072 0.000 1.041 115 E HN 0.412 nan 8.360 nan 0.000 0.480 116 D N 0.444 120.917 120.400 0.121 0.000 2.735 116 D HA -0.278 4.363 4.640 0.001 0.000 0.235 116 D C -1.254 175.139 176.300 0.155 0.000 1.175 116 D CA 0.851 54.916 54.000 0.109 0.000 0.683 116 D CB -1.110 39.737 40.800 0.079 0.000 1.008 116 D HN 0.377 nan 8.370 nan 0.000 0.416 117 H N 0.243 119.343 119.070 0.050 0.000 2.538 117 H HA 0.537 5.094 4.556 0.002 0.000 0.353 117 H C -0.111 175.245 175.328 0.047 0.000 1.109 117 H CA -0.466 55.607 56.048 0.041 0.000 1.192 117 H CB 1.252 31.039 29.762 0.043 0.000 1.555 117 H HN 0.187 nan 8.280 nan 0.000 0.518 118 D N 1.552 121.747 120.400 -0.341 0.000 2.692 118 D HA 0.165 4.805 4.640 0.001 0.000 0.290 118 D C -0.417 175.728 176.300 -0.259 0.000 1.455 118 D CA -0.367 53.519 54.000 -0.191 0.000 0.796 118 D CB 0.347 41.091 40.800 -0.093 0.000 1.131 118 D HN 0.403 nan 8.370 nan 0.000 0.467 119 E N 0.124 120.029 120.200 -0.491 0.000 2.299 119 E HA 0.322 4.672 4.350 0.001 0.000 0.265 119 E C -0.447 176.086 176.600 -0.112 0.000 0.911 119 E CA -1.309 54.922 56.400 -0.283 0.000 0.789 119 E CB 2.219 31.740 29.700 -0.298 0.000 1.246 119 E HN 0.130 nan 8.360 nan 0.000 0.427 120 M N 2.078 121.647 119.600 -0.051 0.000 2.261 120 M HA 0.014 4.494 4.480 0.001 0.000 0.350 120 M C -1.189 175.089 176.300 -0.036 0.000 1.343 120 M CA 0.413 55.696 55.300 -0.029 0.000 1.003 120 M CB 0.238 32.833 32.600 -0.008 0.000 1.848 120 M HN 0.186 nan 8.290 nan 0.000 0.456 121 V N 7.265 127.051 119.914 -0.212 0.000 2.540 121 V HA 0.571 4.692 4.120 0.001 0.000 0.302 121 V C -0.337 175.618 176.094 -0.231 0.000 1.035 121 V CA -0.640 61.496 62.300 -0.273 0.000 0.873 121 V CB 1.967 33.466 31.823 -0.540 0.000 0.992 121 V HN 0.760 nan 8.190 nan 0.000 0.428 122 I N 4.266 124.812 120.570 -0.039 0.000 2.582 122 I HA 0.560 4.730 4.170 0.001 0.000 0.292 122 I C -1.117 175.063 176.117 0.105 0.000 1.066 122 I CA -0.868 60.487 61.300 0.092 0.000 1.053 122 I CB 2.518 40.637 38.000 0.198 0.000 1.241 122 I HN 0.260 nan 8.210 nan 0.000 0.421 123 V N 6.437 126.443 119.914 0.153 0.000 2.409 123 V HA 0.389 4.510 4.120 0.001 0.000 0.290 123 V C -0.243 175.955 176.094 0.174 0.000 1.017 123 V CA -0.654 61.726 62.300 0.133 0.000 0.841 123 V CB 1.646 33.541 31.823 0.120 0.000 1.003 123 V HN 0.763 nan 8.190 nan 0.000 0.426 124 K N 1.985 122.487 120.400 0.170 0.000 2.306 124 K HA 0.666 4.986 4.320 0.001 0.000 0.236 124 K C -0.599 176.113 176.600 0.186 0.000 1.013 124 K CA -0.764 55.688 56.287 0.276 0.000 0.857 124 K CB 1.465 34.125 32.500 0.266 0.000 1.214 124 K HN 0.341 nan 8.250 nan 0.000 0.449 125 D N 0.416 120.953 120.400 0.229 0.000 2.699 125 D HA -0.159 4.482 4.640 0.001 0.000 0.239 125 D C -0.762 175.510 176.300 -0.047 0.000 1.136 125 D CA 0.898 54.931 54.000 0.056 0.000 0.668 125 D CB -1.183 39.675 40.800 0.098 0.000 1.060 125 D HN 0.496 nan 8.370 nan 0.000 0.429 126 I N 1.230 121.728 120.570 -0.120 0.000 2.322 126 I HA 0.041 4.211 4.170 0.001 0.000 0.292 126 I C 0.964 176.963 176.117 -0.197 0.000 1.060 126 I CA -0.427 60.806 61.300 -0.111 0.000 1.309 126 I CB 0.670 38.617 38.000 -0.089 0.000 1.415 126 I HN -0.175 nan 8.210 nan 0.000 0.492 127 D N 7.798 128.082 120.400 -0.194 0.000 2.443 127 D HA 0.293 4.933 4.640 0.001 0.000 0.239 127 D C -0.149 175.788 176.300 -0.604 0.000 1.136 127 D CA 0.425 54.205 54.000 -0.366 0.000 0.879 127 D CB 1.160 41.799 40.800 -0.268 0.000 1.195 127 D HN 0.373 nan 8.370 nan 0.000 0.443 128 M N 0.262 119.335 119.600 -0.879 0.000 2.470 128 M HA 0.656 5.136 4.480 0.001 0.000 0.285 128 M C -2.004 173.613 176.300 -1.139 0.000 1.213 128 M CA -0.769 54.006 55.300 -0.876 0.000 0.901 128 M CB 1.773 34.120 32.600 -0.422 0.000 1.718 128 M HN 0.045 nan 8.290 nan 0.000 0.469 129 F N -0.021 119.780 119.950 -0.248 0.000 2.565 129 F HA 0.928 5.455 4.527 -0.000 0.000 0.313 129 F C 0.190 175.707 175.800 -0.472 0.000 1.091 129 F CA -0.690 57.104 58.000 -0.343 0.000 0.915 129 F CB 2.156 40.994 39.000 -0.269 0.000 1.208 129 F HN 0.890 nan 8.300 nan 0.000 0.453 130 S N 1.508 116.882 115.700 -0.543 0.000 2.752 130 S HA 0.775 5.245 4.470 0.001 0.000 0.284 130 S C -1.666 172.621 174.600 -0.521 0.000 1.189 130 S CA -0.719 57.093 58.200 -0.646 0.000 0.835 130 S CB 1.514 64.084 63.200 -1.051 0.000 1.192 130 S HN 0.498 nan 8.310 nan 0.000 0.506 131 M N 1.987 121.445 119.600 -0.237 0.000 2.253 131 M HA 0.344 4.824 4.480 0.001 0.000 0.314 131 M C -0.636 175.839 176.300 0.293 0.000 1.019 131 M CA -0.412 54.915 55.300 0.045 0.000 0.932 131 M CB 0.841 33.500 32.600 0.099 0.000 1.606 131 M HN 0.796 nan 8.290 nan 0.000 0.430 132 C N 5.131 124.666 119.300 0.392 0.000 2.619 132 C HA 0.093 4.553 4.460 0.001 0.000 0.389 132 C C 1.730 176.855 174.990 0.225 0.000 1.314 132 C CA -0.073 59.157 59.018 0.353 0.000 1.678 132 C CB -0.930 27.014 27.740 0.340 0.000 2.398 132 C HN 1.025 nan 8.230 nan 0.000 0.582 133 E N 2.532 122.821 120.200 0.147 0.000 2.401 133 E HA -0.207 4.143 4.350 0.001 0.000 0.199 133 E C 0.990 177.726 176.600 0.226 0.000 1.023 133 E CA 1.469 57.968 56.400 0.166 0.000 0.859 133 E CB -0.214 29.579 29.700 0.155 0.000 0.780 133 E HN 0.965 nan 8.360 nan 0.000 0.523 134 H N -0.919 118.188 119.070 0.062 0.000 2.399 134 H HA 0.077 4.633 4.556 0.001 0.000 0.300 134 H C 0.901 176.078 175.328 -0.250 0.000 1.048 134 H CA 1.140 57.124 56.048 -0.106 0.000 1.370 134 H CB 0.270 29.942 29.762 -0.150 0.000 1.428 134 H HN 0.340 nan 8.280 nan 0.000 0.534 135 H N -0.700 118.488 119.070 0.197 0.000 2.893 135 H HA 0.250 4.806 4.556 0.001 0.000 0.270 135 H C 0.454 175.866 175.328 0.141 0.000 1.095 135 H CA -0.045 56.088 56.048 0.142 0.000 1.186 135 H CB 0.857 30.692 29.762 0.121 0.000 1.562 135 H HN 0.052 nan 8.280 nan 0.000 0.536 136 L N 0.231 121.610 121.223 0.259 0.000 4.232 136 L HA -0.204 4.136 4.340 0.001 0.000 0.415 136 L C -0.827 176.178 176.870 0.226 0.000 1.168 136 L CA 0.010 54.986 54.840 0.227 0.000 0.966 136 L CB -1.755 40.425 42.059 0.201 0.000 2.052 136 L HN 0.073 nan 8.230 nan 0.000 0.887 137 V N 0.146 120.202 119.914 0.236 0.000 2.612 137 V HA 0.522 4.643 4.120 0.001 0.000 0.301 137 V C -1.609 174.593 176.094 0.181 0.000 1.046 137 V CA -1.134 61.274 62.300 0.181 0.000 0.946 137 V CB 1.827 33.739 31.823 0.147 0.000 1.003 137 V HN -0.049 nan 8.190 nan 0.000 0.459 138 P HA 0.396 nan 4.420 nan 0.000 0.279 138 P C -1.321 176.063 177.300 0.140 0.000 1.252 138 P CA -0.309 62.811 63.100 0.033 0.000 0.811 138 P CB 1.019 32.620 31.700 -0.166 0.000 1.035 139 F N -0.236 119.674 119.950 -0.067 0.000 2.529 139 F HA 0.669 5.197 4.527 0.001 0.000 0.320 139 F C -1.122 174.578 175.800 -0.168 0.000 1.118 139 F CA -1.437 56.462 58.000 -0.168 0.000 0.915 139 F CB 0.984 39.763 39.000 -0.370 0.000 1.161 139 F HN -0.033 nan 8.300 nan 0.000 0.445 140 V N 2.926 122.810 119.914 -0.051 0.000 2.769 140 V HA 1.017 5.137 4.120 0.001 0.000 0.312 140 V C 0.232 176.256 176.094 -0.116 0.000 1.058 140 V CA -0.016 62.215 62.300 -0.115 0.000 0.952 140 V CB 1.080 32.895 31.823 -0.013 0.000 1.019 140 V HN 1.336 nan 8.190 nan 0.000 0.445 141 G N 3.126 111.804 108.800 -0.203 0.000 2.435 141 G HA2 0.527 4.488 3.960 0.001 0.000 0.296 141 G HA3 0.527 4.488 3.960 0.001 0.000 0.296 141 G C -1.621 173.142 174.900 -0.230 0.000 1.240 141 G CA -0.884 44.121 45.100 -0.158 0.000 0.872 141 G HN 0.537 nan 8.290 nan 0.000 0.480 142 R N -1.227 119.153 120.500 -0.201 0.000 2.795 142 R HA 0.725 5.066 4.340 0.001 0.000 0.275 142 R C -1.311 174.753 176.300 -0.394 0.000 0.981 142 R CA -0.736 55.190 56.100 -0.290 0.000 0.917 142 R CB 2.706 32.859 30.300 -0.244 0.000 1.202 142 R HN 0.365 nan 8.270 nan 0.000 0.469 143 V N 2.263 121.908 119.914 -0.449 0.000 2.680 143 V HA 0.436 4.557 4.120 0.001 0.000 0.309 143 V C -0.625 175.168 176.094 -0.501 0.000 1.052 143 V CA -0.865 61.207 62.300 -0.380 0.000 0.908 143 V CB 1.909 33.626 31.823 -0.178 0.000 1.001 143 V HN 0.688 nan 8.190 nan 0.000 0.431 144 H N 4.276 123.387 119.070 0.068 0.000 2.589 144 H HA 0.668 5.224 4.556 0.000 0.000 0.351 144 H C -0.969 174.501 175.328 0.237 0.000 1.074 144 H CA -0.469 55.657 56.048 0.129 0.000 1.203 144 H CB 2.394 32.206 29.762 0.084 0.000 1.558 144 H HN 0.456 nan 8.280 nan 0.000 0.522 145 I N 1.160 121.939 120.570 0.347 0.000 2.647 145 I HA 0.565 4.735 4.170 0.001 0.000 0.295 145 I C 0.182 176.436 176.117 0.229 0.000 1.078 145 I CA -0.753 60.686 61.300 0.231 0.000 1.048 145 I CB 2.709 40.792 38.000 0.138 0.000 1.239 145 I HN 0.647 nan 8.210 nan 0.000 0.421 146 G N 3.998 112.735 108.800 -0.106 0.000 2.706 146 G HA2 0.740 4.700 3.960 0.001 0.000 0.297 146 G HA3 0.740 4.700 3.960 0.001 0.000 0.297 146 G C -2.030 172.679 174.900 -0.319 0.000 1.403 146 G CA -0.465 44.513 45.100 -0.202 0.000 0.954 146 G HN 0.639 nan 8.290 nan 0.000 0.500 147 Y N -0.967 119.280 120.300 -0.089 0.000 2.565 147 Y HA 0.657 5.207 4.550 -0.000 0.000 0.330 147 Y C -1.663 174.340 175.900 0.171 0.000 1.150 147 Y CA -1.609 56.441 58.100 -0.082 0.000 1.055 147 Y CB 1.346 39.722 38.460 -0.140 0.000 1.337 147 Y HN 0.465 nan 8.280 nan 0.000 0.457 148 L N 5.743 127.189 121.223 0.372 0.000 2.288 148 L HA 0.427 4.768 4.340 0.001 0.000 0.283 148 L C -2.207 174.814 176.870 0.251 0.000 1.072 148 L CA -1.960 53.014 54.840 0.224 0.000 0.862 148 L CB 1.283 43.456 42.059 0.190 0.000 1.245 148 L HN 0.474 nan 8.230 nan 0.000 0.432 149 P HA -0.065 nan 4.420 nan 0.000 0.268 149 P C -0.840 176.551 177.300 0.152 0.000 1.208 149 P CA -0.071 63.208 63.100 0.298 0.000 0.777 149 P CB 0.810 32.723 31.700 0.356 0.000 0.875 150 N N 1.434 120.209 118.700 0.124 0.000 2.990 150 N HA 0.091 4.832 4.740 0.001 0.000 0.288 150 N C 0.079 175.635 175.510 0.077 0.000 1.624 150 N CA -0.456 52.640 53.050 0.076 0.000 0.961 150 N CB -0.059 38.462 38.487 0.056 0.000 1.259 150 N HN 0.216 nan 8.380 nan 0.000 0.489 151 K N -0.805 119.650 120.400 0.092 0.000 4.018 151 K HA -0.250 4.071 4.320 0.001 0.000 0.416 151 K C -0.465 176.210 176.600 0.125 0.000 0.464 151 K CA 1.563 57.909 56.287 0.098 0.000 1.816 151 K CB -0.810 31.730 32.500 0.068 0.000 0.928 151 K HN 0.503 nan 8.250 nan 0.000 0.497 152 Q N 0.808 120.676 119.800 0.113 0.000 2.261 152 Q HA 0.481 4.821 4.340 0.001 0.000 0.252 152 Q C -0.468 175.635 176.000 0.171 0.000 0.915 152 Q CA -0.413 55.460 55.803 0.117 0.000 0.915 152 Q CB 1.922 30.698 28.738 0.063 0.000 1.204 152 Q HN 0.044 nan 8.270 nan 0.000 0.421 153 V N 2.805 122.840 119.914 0.202 0.000 3.103 153 V HA 0.516 4.636 4.120 0.001 0.000 0.318 153 V C -0.390 175.832 176.094 0.215 0.000 1.114 153 V CA -0.911 61.550 62.300 0.269 0.000 1.020 153 V CB 2.148 34.119 31.823 0.246 0.000 1.085 153 V HN 0.634 nan 8.190 nan 0.000 0.446 154 L N 0.742 122.090 121.223 0.209 0.000 2.330 154 L HA 0.815 5.155 4.340 0.001 0.000 0.271 154 L C 0.449 177.442 176.870 0.205 0.000 1.013 154 L CA -0.437 54.491 54.840 0.147 0.000 0.816 154 L CB 1.936 43.981 42.059 -0.024 0.000 1.287 154 L HN 0.808 nan 8.230 nan 0.000 0.435 155 G N 2.002 110.943 108.800 0.235 0.000 2.420 155 G HA2 0.335 4.296 3.960 0.001 0.000 0.284 155 G HA3 0.335 4.296 3.960 0.001 0.000 0.284 155 G C 0.816 175.784 174.900 0.112 0.000 1.177 155 G CA -0.556 44.648 45.100 0.174 0.000 0.841 155 G HN 0.714 nan 8.290 nan 0.000 0.527 156 L N 1.529 122.793 121.223 0.069 0.000 1.978 156 L HA -0.241 4.099 4.340 0.001 0.000 0.218 156 L C 3.154 180.061 176.870 0.061 0.000 1.075 156 L CA 1.969 56.846 54.840 0.062 0.000 0.767 156 L CB -0.704 41.378 42.059 0.038 0.000 0.890 156 L HN 0.552 nan 8.230 nan 0.000 0.434 157 S N -0.322 115.414 115.700 0.060 0.000 2.368 157 S HA -0.250 4.220 4.470 0.001 0.000 0.226 157 S C 1.949 176.582 174.600 0.056 0.000 1.044 157 S CA 1.697 59.931 58.200 0.056 0.000 1.062 157 S CB -0.258 62.979 63.200 0.061 0.000 0.931 157 S HN 0.250 nan 8.310 nan 0.000 0.440 158 K N 1.036 121.478 120.400 0.069 0.000 2.032 158 K HA 0.032 4.353 4.320 0.001 0.000 0.209 158 K C 1.968 178.593 176.600 0.041 0.000 1.048 158 K CA 0.762 57.081 56.287 0.054 0.000 0.927 158 K CB -0.914 31.625 32.500 0.065 0.000 0.712 158 K HN 0.231 nan 8.250 nan 0.000 0.441 159 L N 0.472 121.724 121.223 0.049 0.000 2.012 159 L HA -0.135 4.206 4.340 0.001 0.000 0.210 159 L C 1.987 178.880 176.870 0.039 0.000 1.073 159 L CA 2.209 57.075 54.840 0.042 0.000 0.748 159 L CB -1.006 41.093 42.059 0.066 0.000 0.891 159 L HN 0.195 nan 8.230 nan 0.000 0.431 160 A N -0.712 122.132 122.820 0.040 0.000 1.933 160 A HA -0.258 4.063 4.320 0.001 0.000 0.218 160 A C 2.536 180.135 177.584 0.025 0.000 1.175 160 A CA 1.850 53.905 52.037 0.030 0.000 0.628 160 A CB -0.654 18.367 19.000 0.035 0.000 0.814 160 A HN 0.500 nan 8.150 nan 0.000 0.444 161 R N -0.412 120.103 120.500 0.025 0.000 2.096 161 R HA -0.047 4.294 4.340 0.001 0.000 0.235 161 R C 1.908 178.211 176.300 0.005 0.000 1.127 161 R CA 1.520 57.627 56.100 0.011 0.000 0.968 161 R CB -0.356 29.950 30.300 0.010 0.000 0.861 161 R HN 0.589 nan 8.270 nan 0.000 0.440 162 I N 0.156 120.744 120.570 0.031 0.000 2.286 162 I HA -0.257 3.913 4.170 0.001 0.000 0.248 162 I C 2.085 178.279 176.117 0.128 0.000 1.115 162 I CA 0.951 62.299 61.300 0.081 0.000 1.392 162 I CB -0.106 37.951 38.000 0.096 0.000 1.065 162 I HN 0.051 nan 8.210 nan 0.000 0.418 163 V N 0.661 120.616 119.914 0.067 0.000 2.307 163 V HA -0.273 3.847 4.120 0.001 0.000 0.245 163 V C 2.487 178.594 176.094 0.022 0.000 1.045 163 V CA 2.105 64.435 62.300 0.049 0.000 1.024 163 V CB -0.595 31.226 31.823 -0.004 0.000 0.651 163 V HN 0.409 nan 8.190 nan 0.000 0.449 164 E N 0.503 120.697 120.200 -0.009 0.000 2.058 164 E HA -0.212 4.138 4.350 0.001 0.000 0.194 164 E C 2.019 178.559 176.600 -0.101 0.000 0.997 164 E CA 1.679 58.052 56.400 -0.044 0.000 0.801 164 E CB -0.337 29.345 29.700 -0.030 0.000 0.746 164 E HN 0.577 nan 8.360 nan 0.000 0.450 165 I N -0.343 120.148 120.570 -0.132 0.000 2.118 165 I HA -0.327 3.843 4.170 0.001 0.000 0.241 165 I C 1.743 177.648 176.117 -0.353 0.000 1.070 165 I CA 1.585 62.717 61.300 -0.280 0.000 1.327 165 I CB -0.321 37.438 38.000 -0.403 0.000 1.034 165 I HN 0.254 nan 8.210 nan 0.000 0.405 166 Y N 0.138 120.378 120.300 -0.100 0.000 2.475 166 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 166 Y C 2.794 178.618 175.900 -0.127 0.000 1.121 166 Y CA 0.870 58.909 58.100 -0.103 0.000 1.257 166 Y CB -0.188 38.236 38.460 -0.059 0.000 1.026 166 Y HN 0.213 nan 8.280 nan 0.000 0.555 167 S N -0.105 115.589 115.700 -0.010 0.000 2.439 167 S HA 0.029 4.500 4.470 0.001 0.000 0.224 167 S C 1.004 175.504 174.600 -0.166 0.000 1.029 167 S CA -0.018 58.125 58.200 -0.096 0.000 0.946 167 S CB -0.110 63.013 63.200 -0.128 0.000 0.797 167 S HN 0.175 nan 8.310 nan 0.000 0.504 168 R N 2.989 123.377 120.500 -0.187 0.000 3.266 168 R HA 0.403 4.743 4.340 0.001 0.000 0.224 168 R C -0.109 175.998 176.300 -0.322 0.000 1.525 168 R CA 0.010 55.975 56.100 -0.226 0.000 1.364 168 R CB -0.647 29.500 30.300 -0.256 0.000 1.276 168 R HN 0.696 nan 8.270 nan 0.000 0.660 169 R N -0.648 119.674 120.500 -0.297 0.000 3.176 169 R HA 0.155 4.495 4.340 0.001 0.000 0.284 169 R C -1.272 174.959 176.300 -0.115 0.000 0.985 169 R CA -0.982 54.830 56.100 -0.481 0.000 0.853 169 R CB 0.264 29.887 30.300 -1.129 0.000 1.309 169 R HN 0.097 nan 8.270 nan 0.000 0.528 170 L N 1.993 123.281 121.223 0.109 0.000 2.540 170 L HA 0.155 4.496 4.340 0.001 0.000 0.276 170 L C 0.196 177.165 176.870 0.165 0.000 1.212 170 L CA 0.275 55.229 54.840 0.189 0.000 0.893 170 L CB 0.108 42.320 42.059 0.256 0.000 1.138 170 L HN 0.549 nan 8.230 nan 0.000 0.491 171 Q N 2.206 122.122 119.800 0.193 0.000 2.687 171 Q HA 0.635 4.975 4.340 0.001 0.000 0.305 171 Q C -1.394 174.716 176.000 0.183 0.000 1.006 171 Q CA -0.702 55.226 55.803 0.208 0.000 0.763 171 Q CB 3.052 31.938 28.738 0.248 0.000 1.506 171 Q HN 0.349 nan 8.270 nan 0.000 0.459 172 V N 1.581 121.566 119.914 0.118 0.000 2.569 172 V HA 0.132 4.252 4.120 0.001 0.000 0.301 172 V C 1.055 177.153 176.094 0.008 0.000 1.044 172 V CA -0.265 62.009 62.300 -0.044 0.000 0.874 172 V CB 1.795 33.579 31.823 -0.065 0.000 1.002 172 V HN 0.764 nan 8.190 nan 0.000 0.424 173 Q N 2.353 122.083 119.800 -0.117 0.000 2.082 173 Q HA -0.296 4.044 4.340 0.001 0.000 0.211 173 Q C 1.617 177.629 176.000 0.019 0.000 1.002 173 Q CA 2.797 58.590 55.803 -0.016 0.000 0.868 173 Q CB 0.263 28.938 28.738 -0.105 0.000 0.931 173 Q HN 0.895 nan 8.270 nan 0.000 0.414 174 E N -0.052 120.137 120.200 -0.018 0.000 2.070 174 E HA -0.234 4.117 4.350 0.001 0.000 0.197 174 E C 1.871 178.472 176.600 0.001 0.000 1.004 174 E CA 1.579 57.975 56.400 -0.005 0.000 0.805 174 E CB -0.278 29.415 29.700 -0.012 0.000 0.744 174 E HN 0.272 nan 8.360 nan 0.000 0.451 175 R N 0.230 120.735 120.500 0.008 0.000 2.066 175 R HA -0.122 4.218 4.340 0.001 0.000 0.232 175 R C 2.309 178.605 176.300 -0.007 0.000 1.131 175 R CA 1.212 57.316 56.100 0.007 0.000 0.955 175 R CB -0.418 29.901 30.300 0.032 0.000 0.851 175 R HN 0.246 nan 8.270 nan 0.000 0.432 176 L N 1.123 122.368 121.223 0.037 0.000 2.042 176 L HA -0.162 4.178 4.340 0.001 0.000 0.210 176 L C 1.891 178.740 176.870 -0.034 0.000 1.076 176 L CA 2.205 57.062 54.840 0.029 0.000 0.749 176 L CB -0.846 41.287 42.059 0.122 0.000 0.893 176 L HN 0.186 nan 8.230 nan 0.000 0.432 177 T N -0.620 113.929 114.554 -0.008 0.000 2.652 177 T HA -0.254 4.096 4.350 0.001 0.000 0.267 177 T C 1.923 176.581 174.700 -0.071 0.000 1.039 177 T CA 1.929 64.016 62.100 -0.022 0.000 1.153 177 T CB -0.248 68.624 68.868 0.007 0.000 0.863 177 T HN 0.316 nan 8.240 nan 0.000 0.428 178 K N 0.735 121.090 120.400 -0.074 0.000 2.026 178 K HA -0.108 4.212 4.320 0.001 0.000 0.208 178 K C 2.598 179.090 176.600 -0.180 0.000 1.048 178 K CA 1.264 57.492 56.287 -0.098 0.000 0.929 178 K CB -0.067 32.393 32.500 -0.067 0.000 0.713 178 K HN 0.395 nan 8.250 nan 0.000 0.439 179 Q N 0.123 119.763 119.800 -0.267 0.000 2.084 179 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 179 Q C 2.115 177.725 176.000 -0.650 0.000 0.978 179 Q CA 1.596 57.075 55.803 -0.539 0.000 0.844 179 Q CB -0.114 28.149 28.738 -0.792 0.000 0.898 179 Q HN 0.391 nan 8.270 nan 0.000 0.426 180 I N 0.541 120.846 120.570 -0.442 0.000 2.315 180 I HA -0.252 3.918 4.170 0.001 0.000 0.248 180 I C 2.411 178.414 176.117 -0.190 0.000 1.117 180 I CA 0.819 61.959 61.300 -0.267 0.000 1.404 180 I CB -0.404 37.524 38.000 -0.119 0.000 1.071 180 I HN 0.162 nan 8.210 nan 0.000 0.419 181 A N 0.545 123.260 122.820 -0.175 0.000 1.877 181 A HA -0.137 4.184 4.320 0.001 0.000 0.216 181 A C 2.434 179.928 177.584 -0.149 0.000 1.186 181 A CA 1.648 53.593 52.037 -0.152 0.000 0.620 181 A CB -0.920 18.002 19.000 -0.131 0.000 0.822 181 A HN 0.218 nan 8.150 nan 0.000 0.443 182 V N -0.063 119.760 119.914 -0.151 0.000 2.358 182 V HA -0.231 3.890 4.120 0.001 0.000 0.246 182 V C 3.073 179.105 176.094 -0.104 0.000 1.047 182 V CA 1.837 64.066 62.300 -0.118 0.000 1.035 182 V CB -1.279 30.479 31.823 -0.109 0.000 0.658 182 V HN 0.618 nan 8.190 nan 0.000 0.452 183 A N 0.041 122.786 122.820 -0.124 0.000 1.917 183 A HA -0.237 4.084 4.320 0.001 0.000 0.219 183 A C 2.163 179.712 177.584 -0.058 0.000 1.182 183 A CA 2.250 54.261 52.037 -0.043 0.000 0.633 183 A CB -0.595 18.419 19.000 0.024 0.000 0.819 183 A HN 0.548 nan 8.150 nan 0.000 0.448 184 I N -0.728 119.780 120.570 -0.105 0.000 2.353 184 I HA -0.170 4.001 4.170 0.001 0.000 0.248 184 I C 2.457 178.479 176.117 -0.159 0.000 1.119 184 I CA 1.564 62.771 61.300 -0.155 0.000 1.417 184 I CB -0.657 37.222 38.000 -0.201 0.000 1.078 184 I HN 0.263 nan 8.210 nan 0.000 0.421 185 T N 0.367 114.845 114.554 -0.126 0.000 2.746 185 T HA -0.161 4.189 4.350 0.001 0.000 0.267 185 T C 1.704 176.360 174.700 -0.073 0.000 1.039 185 T CA 1.339 63.379 62.100 -0.099 0.000 1.142 185 T CB -0.255 68.565 68.868 -0.080 0.000 0.866 185 T HN 0.427 nan 8.240 nan 0.000 0.444 186 E N 1.297 121.461 120.200 -0.060 0.000 2.152 186 E HA 0.061 4.412 4.350 0.001 0.000 0.192 186 E C 2.170 178.745 176.600 -0.042 0.000 0.983 186 E CA 0.824 57.200 56.400 -0.040 0.000 0.818 186 E CB -0.114 29.572 29.700 -0.023 0.000 0.758 186 E HN 0.455 nan 8.360 nan 0.000 0.467 187 A N 0.158 122.944 122.820 -0.057 0.000 2.259 187 A HA 0.141 4.461 4.320 0.001 0.000 0.208 187 A C 1.539 179.077 177.584 -0.076 0.000 1.201 187 A CA 0.435 52.437 52.037 -0.059 0.000 0.824 187 A CB 0.100 19.065 19.000 -0.058 0.000 0.838 187 A HN 0.164 nan 8.150 nan 0.000 0.485 188 L N -3.649 117.523 121.223 -0.084 0.000 3.857 188 L HA 0.111 4.451 4.340 0.001 0.000 0.369 188 L C -0.035 176.808 176.870 -0.044 0.000 1.105 188 L CA -0.213 54.578 54.840 -0.081 0.000 1.360 188 L CB 0.299 42.260 42.059 -0.163 0.000 1.813 188 L HN 0.231 nan 8.230 nan 0.000 0.630 189 Q N 1.139 120.915 119.800 -0.041 0.000 2.443 189 Q HA -0.154 4.186 4.340 0.001 0.000 0.337 189 Q C -2.295 173.705 176.000 0.000 0.000 1.401 189 Q CA 0.393 56.185 55.803 -0.018 0.000 0.943 189 Q CB -1.307 27.426 28.738 -0.008 0.000 1.177 189 Q HN 0.306 nan 8.270 nan 0.000 0.394 190 P HA 0.233 nan 4.420 nan 0.000 0.278 190 P C -0.014 177.323 177.300 0.061 0.000 1.266 190 P CA 0.098 63.229 63.100 0.051 0.000 0.807 190 P CB 1.135 32.873 31.700 0.063 0.000 1.094 191 A N 0.189 123.065 122.820 0.093 0.000 2.119 191 A HA 0.382 4.703 4.320 0.001 0.000 0.217 191 A C 1.063 178.717 177.584 0.118 0.000 1.153 191 A CA 1.375 53.462 52.037 0.085 0.000 0.692 191 A CB -1.048 17.998 19.000 0.078 0.000 0.799 191 A HN 0.820 nan 8.150 nan 0.000 0.458 192 G N -2.650 106.243 108.800 0.156 0.000 2.355 192 G HA2 0.497 4.457 3.960 0.001 0.000 0.296 192 G HA3 0.497 4.457 3.960 0.001 0.000 0.296 192 G C -1.582 173.333 174.900 0.025 0.000 1.507 192 G CA 0.209 45.430 45.100 0.201 0.000 0.823 192 G HN 1.225 nan 8.290 nan 0.000 0.569 193 V N -0.427 119.261 119.914 -0.376 0.000 2.969 193 V HA 0.961 5.082 4.120 0.001 0.000 0.304 193 V C -0.280 175.079 176.094 -1.224 0.000 1.192 193 V CA 0.502 62.287 62.300 -0.857 0.000 0.962 193 V CB 2.027 33.631 31.823 -0.364 0.000 1.045 193 V HN 2.105 nan 8.190 nan 0.000 0.428 194 G N 3.794 111.648 108.800 -1.576 0.000 2.638 194 G HA2 0.707 4.667 3.960 0.001 0.000 0.302 194 G HA3 0.707 4.667 3.960 0.001 0.000 0.302 194 G C -1.809 172.828 174.900 -0.438 0.000 1.365 194 G CA -0.604 43.947 45.100 -0.916 0.000 0.987 194 G HN 1.098 nan 8.290 nan 0.000 0.495 195 V N 1.073 120.949 119.914 -0.063 0.000 2.760 195 V HA 0.695 4.815 4.120 0.001 0.000 0.309 195 V C -0.582 175.636 176.094 0.206 0.000 1.077 195 V CA -0.694 61.660 62.300 0.090 0.000 0.910 195 V CB 1.955 33.775 31.823 -0.005 0.000 1.008 195 V HN 0.653 nan 8.190 nan 0.000 0.424 196 V N 5.356 125.429 119.914 0.264 0.000 2.709 196 V HA 0.604 4.724 4.120 0.001 0.000 0.308 196 V C -0.737 175.443 176.094 0.143 0.000 1.062 196 V CA -0.431 62.001 62.300 0.220 0.000 0.901 196 V CB 2.194 34.170 31.823 0.255 0.000 1.003 196 V HN 0.723 nan 8.190 nan 0.000 0.425 197 I N 4.016 124.640 120.570 0.090 0.000 2.478 197 I HA 0.477 4.648 4.170 0.001 0.000 0.287 197 I C -0.466 175.677 176.117 0.045 0.000 1.042 197 I CA -0.454 60.863 61.300 0.028 0.000 1.067 197 I CB 2.150 40.170 38.000 0.034 0.000 1.233 197 I HN 0.800 nan 8.210 nan 0.000 0.431 198 E N 6.305 126.518 120.200 0.022 0.000 2.176 198 E HA 0.858 5.209 4.350 0.001 0.000 0.267 198 E C -1.238 175.358 176.600 -0.006 0.000 0.893 198 E CA -0.914 55.505 56.400 0.032 0.000 0.761 198 E CB 2.547 32.287 29.700 0.066 0.000 1.133 198 E HN 0.591 nan 8.360 nan 0.000 0.409 199 A N 2.605 125.417 122.820 -0.013 0.000 2.587 199 A HA 0.609 4.929 4.320 0.001 0.000 0.293 199 A C -0.776 176.745 177.584 -0.105 0.000 1.087 199 A CA -0.847 51.157 52.037 -0.057 0.000 0.692 199 A CB 2.153 21.147 19.000 -0.011 0.000 1.291 199 A HN 0.501 nan 8.150 nan 0.000 0.407 200 T N 2.306 116.800 114.554 -0.100 0.000 2.767 200 T HA 0.432 4.783 4.350 0.001 0.000 0.284 200 T C -0.699 173.932 174.700 -0.114 0.000 0.973 200 T CA -0.016 62.047 62.100 -0.062 0.000 0.996 200 T CB 0.022 68.882 68.868 -0.012 0.000 0.927 200 T HN 0.493 nan 8.240 nan 0.000 0.456 201 H N 4.112 123.206 119.070 0.040 0.000 2.640 201 H HA 0.215 4.772 4.556 0.001 0.000 0.297 201 H C 0.771 176.112 175.328 0.021 0.000 1.073 201 H CA -0.378 55.691 56.048 0.036 0.000 1.305 201 H CB 1.233 30.961 29.762 -0.057 0.000 1.404 201 H HN 0.575 nan 8.280 nan 0.000 0.459 202 M N 2.554 122.230 119.600 0.127 0.000 2.629 202 M HA -0.112 4.368 4.480 0.001 0.000 0.257 202 M C 1.766 178.085 176.300 0.033 0.000 1.071 202 M CA 0.833 56.175 55.300 0.069 0.000 1.077 202 M CB -0.036 32.602 32.600 0.063 0.000 1.423 202 M HN 0.641 nan 8.290 nan 0.000 0.508 203 C N -1.720 117.588 119.300 0.013 0.000 2.625 203 C HA 0.353 4.814 4.460 0.001 0.000 0.285 203 C C 1.542 176.466 174.990 -0.111 0.000 1.279 203 C CA -0.466 58.474 59.018 -0.129 0.000 1.698 203 C CB -1.229 26.302 27.740 -0.349 0.000 1.821 203 C HN 0.688 nan 8.230 nan 0.000 0.600 204 M N -0.887 118.697 119.600 -0.026 0.000 2.163 204 M HA 0.193 4.673 4.480 0.001 0.000 0.356 204 M C 1.066 177.368 176.300 0.004 0.000 0.863 204 M CA 0.400 55.691 55.300 -0.015 0.000 1.113 204 M CB 0.583 33.185 32.600 0.003 0.000 2.038 204 M HN 0.203 nan 8.290 nan 0.000 0.691 205 V N 1.047 120.969 119.914 0.013 0.000 2.251 205 V HA -0.152 3.969 4.120 0.001 0.000 0.237 205 V C 2.109 178.209 176.094 0.009 0.000 1.040 205 V CA 1.824 64.133 62.300 0.016 0.000 1.005 205 V CB -0.493 31.343 31.823 0.023 0.000 0.645 205 V HN 0.432 nan 8.190 nan 0.000 0.458 206 M N -0.700 118.904 119.600 0.007 0.000 2.081 206 M HA -0.018 4.463 4.480 0.001 0.000 0.261 206 M C 1.542 177.842 176.300 -0.001 0.000 1.075 206 M CA 1.493 56.797 55.300 0.006 0.000 1.133 206 M CB -0.373 32.233 32.600 0.011 0.000 1.330 206 M HN 0.170 nan 8.290 nan 0.000 0.414 207 R N -0.406 120.086 120.500 -0.014 0.000 2.896 207 R HA 0.216 4.557 4.340 0.001 0.000 0.258 207 R C 1.331 177.619 176.300 -0.021 0.000 1.240 207 R CA 0.446 56.533 56.100 -0.023 0.000 1.109 207 R CB -0.433 29.831 30.300 -0.060 0.000 1.081 207 R HN 0.525 nan 8.270 nan 0.000 0.562 208 G N -1.151 107.636 108.800 -0.021 0.000 2.746 208 G HA2 -0.398 3.563 3.960 0.001 0.000 0.236 208 G HA3 -0.398 3.563 3.960 0.001 0.000 0.236 208 G C 0.670 175.568 174.900 -0.003 0.000 1.172 208 G CA 1.229 46.322 45.100 -0.013 0.000 0.736 208 G HN 0.731 nan 8.290 nan 0.000 0.519 209 V N -3.525 116.388 119.914 -0.001 0.000 6.590 209 V HA 0.331 4.451 4.120 0.001 0.000 0.077 209 V C -0.830 175.266 176.094 0.004 0.000 1.016 209 V CA 1.867 64.169 62.300 0.003 0.000 0.795 209 V CB -0.208 31.617 31.823 0.003 0.000 0.634 209 V HN 1.526 nan 8.190 nan 0.000 0.756 210 Q N 1.337 121.140 119.800 0.005 0.000 4.095 210 Q HA 0.287 4.628 4.340 0.001 0.000 0.145 210 Q C -1.420 174.585 176.000 0.008 0.000 0.849 210 Q CA 0.079 55.886 55.803 0.007 0.000 0.832 210 Q CB 0.516 29.259 28.738 0.007 0.000 1.511 210 Q HN 0.839 nan 8.270 nan 0.000 0.477 211 K N 2.757 123.163 120.400 0.009 0.000 3.163 211 K HA 0.311 4.631 4.320 0.001 0.000 0.186 211 K C 0.938 177.549 176.600 0.018 0.000 1.111 211 K CA -0.151 56.143 56.287 0.012 0.000 0.918 211 K CB 0.608 33.115 32.500 0.011 0.000 1.059 211 K HN 0.349 nan 8.250 nan 0.000 0.558 212 M N 0.343 119.954 119.600 0.017 0.000 2.562 212 M HA -0.035 4.445 4.480 0.001 0.000 0.257 212 M C 0.876 177.187 176.300 0.018 0.000 1.099 212 M CA 1.412 56.724 55.300 0.020 0.000 1.099 212 M CB -0.033 32.577 32.600 0.017 0.000 1.427 212 M HN 0.417 nan 8.290 nan 0.000 0.489 213 N N -0.215 118.494 118.700 0.016 0.000 2.142 213 N HA -0.095 4.646 4.740 0.001 0.000 0.186 213 N C 0.606 176.126 175.510 0.016 0.000 1.023 213 N CA 0.504 53.562 53.050 0.014 0.000 0.852 213 N CB 0.033 38.527 38.487 0.011 0.000 0.998 213 N HN 0.263 nan 8.380 nan 0.000 0.424 214 S N 0.833 116.545 115.700 0.020 0.000 2.558 214 S HA 0.029 4.500 4.470 0.001 0.000 0.291 214 S C -0.318 174.302 174.600 0.034 0.000 1.306 214 S CA 0.322 58.537 58.200 0.026 0.000 1.056 214 S CB 0.422 63.640 63.200 0.030 0.000 0.836 214 S HN 0.068 nan 8.310 nan 0.000 0.504 215 K N 2.338 122.758 120.400 0.034 0.000 2.427 215 K HA 0.463 4.784 4.320 0.001 0.000 0.252 215 K C -1.059 175.570 176.600 0.048 0.000 0.931 215 K CA -0.401 55.907 56.287 0.035 0.000 0.793 215 K CB 2.170 34.683 32.500 0.022 0.000 1.211 215 K HN 0.570 nan 8.250 nan 0.000 0.426 216 T N 1.820 116.414 114.554 0.066 0.000 2.794 216 T HA 0.497 4.848 4.350 0.001 0.000 0.280 216 T C -0.847 173.883 174.700 0.050 0.000 0.987 216 T CA -0.643 61.501 62.100 0.073 0.000 0.993 216 T CB 0.980 69.934 68.868 0.143 0.000 0.939 216 T HN 0.153 nan 8.240 nan 0.000 0.449 217 V N 4.178 124.117 119.914 0.041 0.000 2.487 217 V HA 0.716 4.837 4.120 0.001 0.000 0.298 217 V C 0.308 176.428 176.094 0.042 0.000 1.028 217 V CA -0.801 61.525 62.300 0.044 0.000 0.860 217 V CB 1.771 33.617 31.823 0.039 0.000 0.991 217 V HN 1.124 nan 8.190 nan 0.000 0.427 218 T N 0.838 115.422 114.554 0.051 0.000 2.901 218 T HA 0.915 5.266 4.350 0.001 0.000 0.293 218 T C -0.450 174.289 174.700 0.065 0.000 1.084 218 T CA -0.601 61.526 62.100 0.046 0.000 1.008 218 T CB 2.125 71.013 68.868 0.034 0.000 1.170 218 T HN 0.963 nan 8.240 nan 0.000 0.509 219 S N -0.274 115.464 115.700 0.063 0.000 2.565 219 S HA 0.729 5.199 4.470 0.001 0.000 0.269 219 S C -1.308 173.330 174.600 0.063 0.000 1.153 219 S CA -0.896 57.357 58.200 0.088 0.000 0.835 219 S CB 1.692 64.971 63.200 0.130 0.000 1.122 219 S HN 0.914 nan 8.310 nan 0.000 0.462 220 T N 3.149 117.736 114.554 0.055 0.000 2.937 220 T HA 0.546 4.897 4.350 0.001 0.000 0.297 220 T C -1.009 173.695 174.700 0.007 0.000 0.991 220 T CA -0.585 61.526 62.100 0.017 0.000 0.990 220 T CB 1.099 69.954 68.868 -0.022 0.000 0.991 220 T HN 0.649 nan 8.240 nan 0.000 0.440 221 M N 4.937 124.557 119.600 0.033 0.000 2.085 221 M HA 0.474 4.954 4.480 0.001 0.000 0.309 221 M C -1.007 175.318 176.300 0.042 0.000 0.947 221 M CA -0.412 54.923 55.300 0.059 0.000 0.918 221 M CB 1.083 33.777 32.600 0.157 0.000 1.504 221 M HN 0.404 nan 8.290 nan 0.000 0.420 222 L N 1.302 122.519 121.223 -0.011 0.000 2.330 222 L HA 0.940 5.281 4.340 0.001 0.000 0.271 222 L C 1.122 178.032 176.870 0.066 0.000 1.013 222 L CA -0.525 54.318 54.840 0.005 0.000 0.816 222 L CB 1.631 43.662 42.059 -0.048 0.000 1.287 222 L HN 0.922 nan 8.230 nan 0.000 0.435 223 G N 0.814 109.652 108.800 0.065 0.000 2.550 223 G HA2 -0.305 3.655 3.960 0.001 0.000 0.277 223 G HA3 -0.305 3.655 3.960 0.001 0.000 0.277 223 G C 0.828 175.799 174.900 0.117 0.000 1.190 223 G CA 0.553 45.705 45.100 0.087 0.000 0.971 223 G HN 0.944 nan 8.290 nan 0.000 0.559 224 V N -2.342 117.653 119.914 0.134 0.000 2.594 224 V HA 0.030 4.151 4.120 0.001 0.000 0.253 224 V C 2.508 178.647 176.094 0.075 0.000 1.069 224 V CA 2.873 65.219 62.300 0.075 0.000 1.082 224 V CB -0.995 30.845 31.823 0.029 0.000 0.680 224 V HN 0.633 nan 8.190 nan 0.000 0.469 225 F N 0.670 120.605 119.950 -0.024 0.000 2.269 225 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 225 F C 2.791 178.592 175.800 0.001 0.000 1.082 225 F CA 2.129 60.113 58.000 -0.027 0.000 1.360 225 F CB -0.146 38.807 39.000 -0.078 0.000 1.041 225 F HN 0.088 nan 8.300 nan 0.000 0.512 226 R N 0.260 120.866 120.500 0.175 0.000 2.105 226 R HA -0.050 4.291 4.340 0.001 0.000 0.214 226 R C 1.825 178.162 176.300 0.063 0.000 1.091 226 R CA 1.018 57.181 56.100 0.105 0.000 1.007 226 R CB 0.018 30.364 30.300 0.077 0.000 0.912 226 R HN 0.104 nan 8.270 nan 0.000 0.450 227 E N 0.560 120.790 120.200 0.049 0.000 2.230 227 E HA -0.060 4.290 4.350 0.001 0.000 0.192 227 E C -0.240 176.365 176.600 0.009 0.000 0.987 227 E CA 0.489 56.904 56.400 0.026 0.000 0.841 227 E CB -0.048 29.666 29.700 0.023 0.000 0.783 227 E HN 0.225 nan 8.360 nan 0.000 0.481 228 D N 1.673 122.069 120.400 -0.006 0.000 2.412 228 D HA 0.079 4.720 4.640 0.001 0.000 0.224 228 D C -1.589 174.688 176.300 -0.039 0.000 1.093 228 D CA -2.503 51.478 54.000 -0.030 0.000 0.850 228 D CB 1.532 42.299 40.800 -0.055 0.000 1.046 228 D HN -0.212 nan 8.370 nan 0.000 0.507 229 P HA -0.179 nan 4.420 nan 0.000 0.219 229 P C 0.910 178.191 177.300 -0.031 0.000 1.146 229 P CA 0.804 63.895 63.100 -0.015 0.000 0.808 229 P CB 0.469 32.164 31.700 -0.007 0.000 0.779 230 K N -0.429 119.944 120.400 -0.046 0.000 2.103 230 K HA -0.002 4.318 4.320 0.001 0.000 0.204 230 K C 2.167 178.714 176.600 -0.088 0.000 1.052 230 K CA 1.241 57.495 56.287 -0.054 0.000 0.945 230 K CB -1.373 31.097 32.500 -0.050 0.000 0.722 230 K HN 0.171 nan 8.250 nan 0.000 0.443 231 T N 1.035 115.504 114.554 -0.141 0.000 2.812 231 T HA -0.078 4.272 4.350 0.001 0.000 0.264 231 T C 1.974 176.513 174.700 -0.268 0.000 1.042 231 T CA 0.923 62.861 62.100 -0.269 0.000 1.140 231 T CB 0.002 68.623 68.868 -0.412 0.000 0.870 231 T HN 0.242 nan 8.240 nan 0.000 0.445 232 R N 0.900 121.309 120.500 -0.152 0.000 2.081 232 R HA -0.114 4.226 4.340 0.001 0.000 0.235 232 R C 2.297 178.642 176.300 0.075 0.000 1.131 232 R CA 1.622 57.732 56.100 0.018 0.000 0.960 232 R CB -0.085 30.252 30.300 0.061 0.000 0.856 232 R HN 0.478 nan 8.270 nan 0.000 0.436 233 E N 0.009 120.215 120.200 0.011 0.000 2.031 233 E HA -0.246 4.104 4.350 0.001 0.000 0.193 233 E C 1.905 178.503 176.600 -0.003 0.000 0.994 233 E CA 1.597 57.997 56.400 0.001 0.000 0.800 233 E CB -0.064 29.627 29.700 -0.015 0.000 0.752 233 E HN 0.403 nan 8.360 nan 0.000 0.447 234 E N 0.115 120.309 120.200 -0.011 0.000 2.097 234 E HA -0.253 4.097 4.350 0.001 0.000 0.196 234 E C 1.902 178.535 176.600 0.055 0.000 1.000 234 E CA 1.179 57.577 56.400 -0.004 0.000 0.804 234 E CB -0.187 29.495 29.700 -0.030 0.000 0.740 234 E HN 0.216 nan 8.360 nan 0.000 0.454 235 F N 1.434 121.337 119.950 -0.077 0.000 2.075 235 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 235 F C 1.866 177.674 175.800 0.014 0.000 1.113 235 F CA 1.471 59.475 58.000 0.007 0.000 1.218 235 F CB -0.484 38.579 39.000 0.106 0.000 0.984 235 F HN 0.023 nan 8.300 nan 0.000 0.472 236 L N -0.581 120.519 121.223 -0.204 0.000 2.265 236 L HA -0.195 4.146 4.340 0.001 0.000 0.215 236 L C 2.224 178.958 176.870 -0.226 0.000 1.117 236 L CA 1.504 56.153 54.840 -0.317 0.000 0.782 236 L CB -1.033 40.939 42.059 -0.145 0.000 0.914 236 L HN 0.203 nan 8.230 nan 0.000 0.441 237 T N -0.289 114.186 114.554 -0.132 0.000 2.809 237 T HA -0.042 4.308 4.350 0.001 0.000 0.260 237 T C 1.777 176.412 174.700 -0.107 0.000 1.039 237 T CA 0.594 62.634 62.100 -0.099 0.000 1.141 237 T CB 0.040 68.875 68.868 -0.055 0.000 0.869 237 T HN 0.022 nan 8.240 nan 0.000 0.437 238 L N 1.667 122.837 121.223 -0.088 0.000 2.362 238 L HA 0.124 4.465 4.340 0.001 0.000 0.219 238 L C 2.056 178.858 176.870 -0.113 0.000 1.134 238 L CA 1.288 56.092 54.840 -0.060 0.000 0.807 238 L CB -0.983 41.086 42.059 0.017 0.000 0.927 238 L HN 0.488 nan 8.230 nan 0.000 0.447 239 I N -4.787 115.639 120.570 -0.240 0.000 3.939 239 I HA 0.052 4.223 4.170 0.001 0.000 0.313 239 I C 2.501 178.424 176.117 -0.323 0.000 1.274 239 I CA 0.044 61.145 61.300 -0.331 0.000 1.301 239 I CB -0.213 37.437 38.000 -0.584 0.000 1.105 239 I HN -0.012 nan 8.210 nan 0.000 0.427 240 R N 1.928 122.271 120.500 -0.261 0.000 2.154 240 R HA -0.193 4.148 4.340 0.001 0.000 0.236 240 R C 1.662 177.877 176.300 -0.142 0.000 1.121 240 R CA 2.219 58.204 56.100 -0.191 0.000 0.915 240 R CB -0.461 29.758 30.300 -0.136 0.000 0.856 240 R HN 0.514 nan 8.270 nan 0.000 0.431 241 S N 0.000 115.637 115.700 -0.106 0.000 2.498 241 S HA 0.000 4.470 4.470 0.001 0.000 0.327 241 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 241 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517