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 2xvr_1_G DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.898 176.870 0.047 0.000 1.165 100 L CA 0.000 54.879 54.840 0.064 0.000 0.813 100 L CB 0.000 42.105 42.059 0.077 0.000 0.961 101 T N 2.263 116.844 114.554 0.045 0.000 3.066 101 T HA 0.929 5.279 4.350 -0.000 0.000 0.318 101 T C -0.604 174.116 174.700 0.033 0.000 0.979 101 T CA 0.186 62.305 62.100 0.033 0.000 1.025 101 T CB 1.304 70.188 68.868 0.027 0.000 1.002 101 T HN 0.955 nan 8.240 nan 0.000 0.453 102 A N 2.512 125.349 122.820 0.029 0.000 2.806 102 A HA 0.757 5.077 4.320 -0.000 0.000 0.310 102 A C -1.760 175.836 177.584 0.020 0.000 1.169 102 A CA -0.912 51.142 52.037 0.027 0.000 0.621 102 A CB 0.515 19.538 19.000 0.038 0.000 1.412 102 A HN 0.524 nan 8.150 nan 0.000 0.576 103 D N 1.095 121.507 120.400 0.021 0.000 2.350 103 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 103 D C 0.026 176.341 176.300 0.025 0.000 1.119 103 D CA 0.146 54.156 54.000 0.017 0.000 0.886 103 D CB 1.196 42.004 40.800 0.015 0.000 1.195 103 D HN 0.263 nan 8.370 nan 0.000 0.437 104 V N 4.019 123.945 119.914 0.019 0.000 2.324 104 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 104 V C 1.422 177.553 176.094 0.060 0.000 1.144 104 V CA 0.316 62.636 62.300 0.033 0.000 1.158 104 V CB -0.696 31.127 31.823 -0.000 0.000 1.254 104 V HN 0.447 nan 8.190 nan 0.000 0.492 105 L N 3.228 124.490 121.223 0.065 0.000 2.467 105 L HA 0.174 4.514 4.340 -0.000 0.000 0.213 105 L C 1.993 178.901 176.870 0.063 0.000 1.053 105 L CA 0.313 55.187 54.840 0.057 0.000 0.847 105 L CB -0.017 42.069 42.059 0.045 0.000 1.075 105 L HN 0.395 nan 8.230 nan 0.000 0.479 106 I N -0.545 120.073 120.570 0.081 0.000 2.353 106 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 106 I C 2.450 178.600 176.117 0.055 0.000 1.119 106 I CA 1.650 62.990 61.300 0.066 0.000 1.417 106 I CB -0.667 37.384 38.000 0.085 0.000 1.078 106 I HN 0.263 nan 8.210 nan 0.000 0.421 107 Y N 2.290 122.574 120.300 -0.028 0.000 2.224 107 Y HA -0.273 4.277 4.550 -0.000 0.000 0.289 107 Y C 2.207 178.076 175.900 -0.051 0.000 1.146 107 Y CA 1.730 59.801 58.100 -0.049 0.000 1.182 107 Y CB -0.077 38.360 38.460 -0.038 0.000 0.983 107 Y HN 0.207 nan 8.280 nan 0.000 0.524 108 D N 0.243 120.700 120.400 0.095 0.000 2.097 108 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 108 D C 2.137 178.394 176.300 -0.071 0.000 0.989 108 D CA 1.774 55.788 54.000 0.023 0.000 0.827 108 D CB -0.395 40.432 40.800 0.045 0.000 0.966 108 D HN 0.500 nan 8.370 nan 0.000 0.456 109 I N 0.454 120.983 120.570 -0.069 0.000 2.761 109 I HA -0.079 4.091 4.170 -0.000 0.000 0.261 109 I C 0.770 176.795 176.117 -0.154 0.000 1.198 109 I CA 0.213 61.458 61.300 -0.093 0.000 1.482 109 I CB 0.323 38.288 38.000 -0.060 0.000 1.100 109 I HN -0.118 nan 8.210 nan 0.000 0.445 110 E N 1.697 121.775 120.200 -0.204 0.000 2.414 110 E HA -0.120 4.230 4.350 -0.000 0.000 0.263 110 E C -0.341 176.062 176.600 -0.329 0.000 1.000 110 E CA -0.219 56.012 56.400 -0.283 0.000 0.914 110 E CB 0.427 29.920 29.700 -0.346 0.000 0.948 110 E HN 0.124 nan 8.360 nan 0.000 0.444 111 D N 2.394 122.623 120.400 -0.284 0.000 2.390 111 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 111 D C -1.254 174.877 176.300 -0.281 0.000 1.144 111 D CA -0.003 53.847 54.000 -0.249 0.000 0.880 111 D CB 0.937 41.611 40.800 -0.209 0.000 1.182 111 D HN 0.433 nan 8.370 nan 0.000 0.451 112 A N 4.424 127.101 122.820 -0.237 0.000 2.317 112 A HA 0.711 5.031 4.320 -0.000 0.000 0.327 112 A C -0.528 176.982 177.584 -0.122 0.000 1.178 112 A CA -0.675 51.238 52.037 -0.207 0.000 0.817 112 A CB 0.871 19.758 19.000 -0.188 0.000 1.189 112 A HN 0.567 nan 8.150 nan 0.000 0.489 113 M N 1.614 121.163 119.600 -0.086 0.000 2.631 113 M HA 0.414 4.894 4.480 -0.000 0.000 0.288 113 M C -0.301 176.023 176.300 0.040 0.000 1.260 113 M CA -0.643 54.645 55.300 -0.020 0.000 0.842 113 M CB 2.099 34.703 32.600 0.006 0.000 1.743 113 M HN 0.828 nan 8.290 nan 0.000 0.461 114 N N -0.121 118.614 118.700 0.059 0.000 3.039 114 N HA 0.205 4.945 4.740 -0.000 0.000 0.188 114 N C -0.099 175.561 175.510 0.251 0.000 1.310 114 N CA 0.224 53.386 53.050 0.185 0.000 1.111 114 N CB -0.080 38.465 38.487 0.097 0.000 1.311 114 N HN 0.828 nan 8.380 nan 0.000 0.490 115 H N -0.461 118.654 119.070 0.076 0.000 3.100 115 H HA -0.208 4.348 4.556 -0.000 0.000 0.271 115 H C -0.761 174.584 175.328 0.028 0.000 1.116 115 H CA 1.102 57.164 56.048 0.024 0.000 1.177 115 H CB -1.935 27.861 29.762 0.057 0.000 1.294 115 H HN 0.456 nan 8.280 nan 0.000 0.334 116 Y N -0.810 119.538 120.300 0.080 0.000 2.335 116 Y HA 0.374 4.924 4.550 0.000 0.000 0.331 116 Y C 1.017 176.938 175.900 0.034 0.000 1.094 116 Y CA -0.676 57.451 58.100 0.045 0.000 1.253 116 Y CB 0.952 39.422 38.460 0.016 0.000 1.203 116 Y HN 0.006 nan 8.280 nan 0.000 0.508 117 D N 2.587 123.053 120.400 0.110 0.000 2.290 117 D HA -0.107 4.533 4.640 -0.000 0.000 0.224 117 D C 1.118 177.513 176.300 0.158 0.000 0.967 117 D CA 1.312 55.350 54.000 0.063 0.000 0.893 117 D CB 0.389 41.221 40.800 0.053 0.000 1.037 117 D HN 0.503 nan 8.370 nan 0.000 0.477 118 V N -0.464 119.552 119.914 0.170 0.000 3.165 118 V HA 0.275 4.395 4.120 -0.000 0.000 0.231 118 V C -0.290 175.869 176.094 0.108 0.000 1.365 118 V CA -0.085 62.309 62.300 0.157 0.000 1.286 118 V CB 0.218 32.100 31.823 0.098 0.000 1.081 118 V HN 0.175 nan 8.190 nan 0.000 0.477 119 R N 1.354 121.898 120.500 0.074 0.000 2.598 119 R HA 0.526 4.866 4.340 -0.000 0.000 0.279 119 R C -0.277 176.043 176.300 0.033 0.000 0.984 119 R CA -0.038 56.028 56.100 -0.056 0.000 0.999 119 R CB 1.176 31.329 30.300 -0.245 0.000 1.114 119 R HN 0.228 nan 8.270 nan 0.000 0.493 120 S N 1.228 116.926 115.700 -0.005 0.000 2.489 120 S HA 0.162 4.632 4.470 -0.000 0.000 0.277 120 S C -0.688 173.961 174.600 0.082 0.000 1.230 120 S CA -0.480 57.785 58.200 0.109 0.000 1.053 120 S CB 0.302 63.568 63.200 0.110 0.000 0.955 120 S HN 0.503 nan 8.310 nan 0.000 0.488 121 E N 4.463 124.731 120.200 0.113 0.000 2.145 121 E HA 0.245 4.595 4.350 -0.000 0.000 0.262 121 E C -1.157 175.437 176.600 -0.009 0.000 0.883 121 E CA -0.409 56.003 56.400 0.019 0.000 0.748 121 E CB 1.204 30.899 29.700 -0.009 0.000 1.140 121 E HN 0.745 nan 8.360 nan 0.000 0.417 122 Y N -0.541 119.710 120.300 -0.083 0.000 2.487 122 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 122 Y C -0.063 175.772 175.900 -0.109 0.000 1.076 122 Y CA -1.166 56.861 58.100 -0.123 0.000 1.115 122 Y CB 1.226 39.656 38.460 -0.050 0.000 1.235 122 Y HN 0.136 nan 8.280 nan 0.000 0.468 123 T N 0.438 114.964 114.554 -0.047 0.000 2.786 123 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 123 T C -0.568 174.158 174.700 0.044 0.000 0.992 123 T CA -0.575 61.478 62.100 -0.079 0.000 0.954 123 T CB 0.721 69.531 68.868 -0.096 0.000 0.934 123 T HN 0.993 nan 8.240 nan 0.000 0.440 124 S N 2.633 118.362 115.700 0.049 0.000 2.599 124 S HA 0.616 5.086 4.470 -0.000 0.000 0.294 124 S C -0.623 173.992 174.600 0.026 0.000 1.094 124 S CA -1.201 57.046 58.200 0.077 0.000 0.931 124 S CB 1.491 64.788 63.200 0.161 0.000 1.093 124 S HN 0.973 nan 8.310 nan 0.000 0.488 125 Q N 1.126 120.939 119.800 0.021 0.000 2.256 125 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 125 Q C -0.733 175.273 176.000 0.010 0.000 0.916 125 Q CA -0.709 55.099 55.803 0.008 0.000 0.932 125 Q CB 0.699 29.440 28.738 0.006 0.000 1.207 125 Q HN 0.719 nan 8.270 nan 0.000 0.426 126 L N 3.280 124.504 121.223 0.002 0.000 3.029 126 L HA 0.417 4.757 4.340 -0.000 0.000 0.231 126 L C 0.524 177.395 176.870 0.002 0.000 1.327 126 L CA 0.037 54.878 54.840 0.001 0.000 1.166 126 L CB -0.602 41.453 42.059 -0.006 0.000 1.532 126 L HN 1.082 nan 8.230 nan 0.000 0.473 127 G N 1.365 110.168 108.800 0.005 0.000 2.760 127 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.246 127 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.246 127 G C -0.702 174.200 174.900 0.004 0.000 1.359 127 G CA -0.157 44.947 45.100 0.007 0.000 0.861 127 G HN 0.587 nan 8.290 nan 0.000 0.541 128 E N -2.253 117.950 120.200 0.005 0.000 2.409 128 E HA 0.665 5.015 4.350 -0.000 0.000 0.280 128 E C -0.741 175.862 176.600 0.004 0.000 1.079 128 E CA -0.509 55.893 56.400 0.003 0.000 0.840 128 E CB 1.255 30.956 29.700 0.002 0.000 1.309 128 E HN 1.622 nan 8.360 nan 0.000 0.447 129 S N 1.005 116.706 115.700 0.002 0.000 2.532 129 S HA 0.756 5.226 4.470 -0.000 0.000 0.299 129 S C -0.679 173.922 174.600 0.002 0.000 1.105 129 S CA -0.786 57.415 58.200 0.003 0.000 1.018 129 S CB 0.777 63.979 63.200 0.003 0.000 1.021 129 S HN 0.497 nan 8.310 nan 0.000 0.483 130 L N 1.631 122.856 121.223 0.003 0.000 2.350 130 L HA 0.974 5.314 4.340 -0.000 0.000 0.260 130 L C -0.014 176.857 176.870 0.003 0.000 1.015 130 L CA -0.872 53.970 54.840 0.003 0.000 0.821 130 L CB 2.214 44.275 42.059 0.003 0.000 1.370 130 L HN 0.959 nan 8.230 nan 0.000 0.416 131 A N 1.520 124.342 122.820 0.002 0.000 2.504 131 A HA 0.953 5.273 4.320 -0.000 0.000 0.285 131 A C -1.237 176.348 177.584 0.002 0.000 1.261 131 A CA -0.578 51.460 52.037 0.002 0.000 0.741 131 A CB 2.347 21.348 19.000 0.002 0.000 1.327 131 A HN 0.679 nan 8.150 nan 0.000 0.441 132 M N -1.018 118.583 119.600 0.002 0.000 2.618 132 M HA 0.700 5.180 4.480 -0.000 0.000 0.281 132 M C -0.920 175.381 176.300 0.002 0.000 1.267 132 M CA -0.556 54.745 55.300 0.002 0.000 0.845 132 M CB 2.271 34.873 32.600 0.002 0.000 1.732 132 M HN 1.200 nan 8.290 nan 0.000 0.461 133 A N 0.966 123.786 122.820 0.002 0.000 2.486 133 A HA 1.024 5.344 4.320 -0.000 0.000 0.289 133 A C -1.602 175.983 177.584 0.001 0.000 1.176 133 A CA -0.373 51.665 52.037 0.001 0.000 0.757 133 A CB 1.593 20.593 19.000 0.001 0.000 1.337 133 A HN 0.970 nan 8.150 nan 0.000 0.423 134 A N -0.433 122.388 122.820 0.001 0.000 2.437 134 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 134 A C -0.522 177.063 177.584 0.001 0.000 1.173 134 A CA -0.116 51.922 52.037 0.001 0.000 0.785 134 A CB 1.459 20.460 19.000 0.001 0.000 1.351 134 A HN 0.819 nan 8.150 nan 0.000 0.431 135 D N -2.473 117.928 120.400 0.001 0.000 3.093 135 D HA 0.621 5.261 4.640 -0.000 0.000 0.200 135 D C 1.229 177.530 176.300 0.001 0.000 1.344 135 D CA 1.153 55.153 54.000 0.001 0.000 1.133 135 D CB 0.740 41.540 40.800 0.001 0.000 1.188 135 D HN 1.437 nan 8.370 nan 0.000 0.583 136 G N -0.065 108.735 108.800 0.001 0.000 4.951 136 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.295 136 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.295 136 G C 1.172 176.072 174.900 0.001 0.000 1.540 136 G CA 1.293 46.394 45.100 0.001 0.000 1.044 136 G HN 0.917 nan 8.290 nan 0.000 0.731 137 A N -0.789 122.031 122.820 0.001 0.000 1.909 137 A HA 0.659 4.979 4.320 -0.000 0.000 0.215 137 A C 1.542 179.126 177.584 0.001 0.000 1.392 137 A CA 3.230 55.267 52.037 0.001 0.000 0.599 137 A CB -0.401 18.599 19.000 0.001 0.000 1.029 137 A HN 2.108 nan 8.150 nan 0.000 0.480 138 V N 0.544 120.459 119.914 0.001 0.000 3.767 138 V HA 0.295 4.415 4.120 -0.000 0.000 0.303 138 V C -1.300 174.794 176.094 0.001 0.000 0.949 138 V CA -0.446 61.854 62.300 0.001 0.000 1.396 138 V CB 0.219 32.042 31.823 0.001 0.000 0.768 138 V HN 0.452 nan 8.190 nan 0.000 0.486 139 L N 3.944 125.167 121.223 0.000 0.000 2.453 139 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 139 L C 0.822 177.693 176.870 0.000 0.000 1.182 139 L CA 0.964 55.804 54.840 0.000 0.000 0.858 139 L CB 1.175 43.234 42.059 0.000 0.000 1.120 139 L HN 0.649 nan 8.230 nan 0.000 0.474 140 A N 2.740 125.561 122.820 0.001 0.000 2.330 140 A HA 0.632 4.952 4.320 -0.000 0.000 0.329 140 A C -0.779 176.805 177.584 0.000 0.000 1.135 140 A CA -0.555 51.482 52.037 0.001 0.000 0.817 140 A CB 1.568 20.569 19.000 0.001 0.000 1.269 140 A HN 0.628 nan 8.150 nan 0.000 0.469 141 E N 0.588 120.788 120.200 0.000 0.000 2.216 141 E HA 0.490 4.840 4.350 -0.000 0.000 0.279 141 E C -0.410 176.190 176.600 0.000 0.000 0.997 141 E CA -0.468 55.932 56.400 0.000 0.000 0.817 141 E CB 0.674 30.373 29.700 -0.000 0.000 1.096 141 E HN 0.566 nan 8.360 nan 0.000 0.393 142 I N 1.235 121.805 120.570 0.000 0.000 2.441 142 I HA 0.652 4.822 4.170 -0.000 0.000 0.287 142 I C -0.244 175.873 176.117 0.000 0.000 1.049 142 I CA -0.696 60.605 61.300 0.000 0.000 1.381 142 I CB 1.459 39.459 38.000 0.000 0.000 1.409 142 I HN 0.456 nan 8.210 nan 0.000 0.523 143 A N 4.799 127.619 122.820 0.000 0.000 2.318 143 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 143 A C 0.071 177.655 177.584 0.000 0.000 1.170 143 A CA -0.200 51.837 52.037 0.000 0.000 0.810 143 A CB 1.017 20.017 19.000 0.001 0.000 1.198 143 A HN 1.355 nan 8.150 nan 0.000 0.484 144 G N 0.681 109.481 108.800 -0.000 0.000 2.169 144 G HA2 0.505 4.465 3.960 -0.000 0.000 0.286 144 G HA3 0.505 4.465 3.960 -0.000 0.000 0.286 144 G C -1.782 173.118 174.900 -0.002 0.000 1.742 144 G CA -0.659 44.441 45.100 -0.000 0.000 0.904 144 G HN 1.215 nan 8.290 nan 0.000 0.735 145 L N 3.418 124.640 121.223 -0.002 0.000 2.275 145 L HA 0.680 5.020 4.340 -0.000 0.000 0.288 145 L C 1.123 177.991 176.870 -0.004 0.000 1.046 145 L CA -0.818 54.020 54.840 -0.004 0.000 0.805 145 L CB 0.888 42.944 42.059 -0.005 0.000 1.193 145 L HN 0.904 nan 8.230 nan 0.000 0.426 146 C N 2.647 121.944 119.300 -0.006 0.000 2.540 146 C HA 0.349 4.809 4.460 -0.000 0.000 0.377 146 C C 0.356 175.341 174.990 -0.009 0.000 1.274 146 C CA -1.106 57.908 59.018 -0.006 0.000 1.718 146 C CB -1.400 26.335 27.740 -0.007 0.000 2.391 146 C HN 0.744 nan 8.230 nan 0.000 0.565 147 N N 2.674 121.370 118.700 -0.007 0.000 2.671 147 N HA 0.193 4.933 4.740 -0.000 0.000 0.274 147 N C -0.429 175.074 175.510 -0.012 0.000 1.188 147 N CA 0.257 53.302 53.050 -0.009 0.000 1.065 147 N CB 1.056 39.540 38.487 -0.005 0.000 1.415 147 N HN 0.764 nan 8.380 nan 0.000 0.511 148 V N 1.746 121.649 119.914 -0.018 0.000 2.513 148 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 148 V C -0.250 175.822 176.094 -0.037 0.000 1.035 148 V CA -0.789 61.497 62.300 -0.024 0.000 0.889 148 V CB 1.746 33.554 31.823 -0.025 0.000 0.988 148 V HN 0.587 nan 8.190 nan 0.000 0.440 149 E N 4.175 124.346 120.200 -0.047 0.000 2.221 149 E HA 0.701 5.051 4.350 -0.000 0.000 0.268 149 E C -1.182 175.340 176.600 -0.130 0.000 0.933 149 E CA -0.819 55.536 56.400 -0.075 0.000 0.809 149 E CB 2.045 31.706 29.700 -0.065 0.000 1.190 149 E HN 0.448 nan 8.360 nan 0.000 0.406 150 S N 2.044 117.651 115.700 -0.155 0.000 2.733 150 S HA 0.303 4.773 4.470 -0.000 0.000 0.307 150 S C -0.689 173.758 174.600 -0.255 0.000 1.127 150 S CA -0.986 57.080 58.200 -0.223 0.000 1.097 150 S CB 0.749 63.864 63.200 -0.143 0.000 1.003 150 S HN 0.341 nan 8.310 nan 0.000 0.477 151 K N 1.814 121.921 120.400 -0.489 0.000 2.123 151 K HA 0.420 4.740 4.320 -0.000 0.000 0.248 151 K C -1.038 175.435 176.600 -0.211 0.000 0.969 151 K CA -0.618 55.444 56.287 -0.374 0.000 0.882 151 K CB 1.645 33.864 32.500 -0.468 0.000 1.080 151 K HN 0.661 nan 8.250 nan 0.000 0.441 152 Y N 1.317 121.538 120.300 -0.131 0.000 2.377 152 Y HA 0.347 4.897 4.550 -0.000 0.000 0.339 152 Y C -0.879 175.042 175.900 0.037 0.000 1.011 152 Y CA -0.593 57.484 58.100 -0.038 0.000 1.093 152 Y CB 1.323 39.766 38.460 -0.028 0.000 1.201 152 Y HN 0.453 nan 8.280 nan 0.000 0.455 153 N N 5.248 123.632 118.700 -0.527 0.000 2.480 153 N HA 0.152 4.892 4.740 -0.000 0.000 0.289 153 N C -1.721 173.472 175.510 -0.529 0.000 1.073 153 N CA -0.658 52.186 53.050 -0.344 0.000 0.885 153 N CB 2.139 40.580 38.487 -0.076 0.000 1.421 153 N HN 0.789 nan 8.380 nan 0.000 0.503 154 E N 1.278 121.280 120.200 -0.331 0.000 2.191 154 E HA 0.265 4.615 4.350 -0.000 0.000 0.274 154 E C -0.946 175.630 176.600 -0.040 0.000 0.948 154 E CA -0.645 55.654 56.400 -0.169 0.000 0.802 154 E CB 1.309 31.043 29.700 0.055 0.000 1.137 154 E HN 0.397 nan 8.360 nan 0.000 0.397 155 N N 3.968 122.643 118.700 -0.041 0.000 2.438 155 N HA 0.224 4.964 4.740 -0.000 0.000 0.282 155 N C -1.185 174.318 175.510 -0.011 0.000 1.037 155 N CA -0.456 52.580 53.050 -0.024 0.000 0.942 155 N CB 0.786 39.237 38.487 -0.059 0.000 1.136 155 N HN 0.378 nan 8.380 nan 0.000 0.481 156 I N 1.917 122.482 120.570 -0.009 0.000 2.525 156 I HA 0.295 4.465 4.170 -0.000 0.000 0.301 156 I C -0.149 175.948 176.117 -0.033 0.000 0.992 156 I CA -0.676 60.613 61.300 -0.018 0.000 1.162 156 I CB 1.624 39.609 38.000 -0.024 0.000 1.332 156 I HN 0.662 nan 8.210 nan 0.000 0.458 157 E N 3.665 123.845 120.200 -0.033 0.000 2.227 157 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 157 E C -0.056 176.520 176.600 -0.040 0.000 1.015 157 E CA -0.446 55.933 56.400 -0.036 0.000 0.823 157 E CB 1.406 31.086 29.700 -0.032 0.000 1.081 157 E HN 0.740 nan 8.360 nan 0.000 0.396 158 G N 3.193 111.967 108.800 -0.043 0.000 2.335 158 G HA2 0.510 4.470 3.960 -0.000 0.000 0.314 158 G HA3 0.510 4.470 3.960 -0.000 0.000 0.314 158 G C -0.801 174.081 174.900 -0.030 0.000 1.129 158 G CA -0.346 44.727 45.100 -0.044 0.000 0.912 158 G HN 0.226 nan 8.290 nan 0.000 0.443 159 L N 1.158 122.366 121.223 -0.024 0.000 2.279 159 L HA 0.949 5.289 4.340 -0.000 0.000 0.262 159 L C 0.517 177.383 176.870 -0.006 0.000 1.019 159 L CA -0.789 54.044 54.840 -0.011 0.000 0.823 159 L CB 2.467 44.522 42.059 -0.007 0.000 1.358 159 L HN 0.720 nan 8.230 nan 0.000 0.432 160 G N -0.645 108.157 108.800 0.002 0.000 3.021 160 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 160 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 160 G C -0.723 174.182 174.900 0.009 0.000 3.652 160 G CA -0.465 44.639 45.100 0.006 0.000 0.499 160 G HN 0.540 nan 8.290 nan 0.000 0.342 161 T N 0.326 114.888 114.554 0.014 0.000 2.856 161 T HA 0.638 4.988 4.350 -0.000 0.000 0.306 161 T C 0.571 175.274 174.700 0.006 0.000 1.062 161 T CA 0.964 63.074 62.100 0.016 0.000 1.083 161 T CB 0.843 69.726 68.868 0.025 0.000 0.984 161 T HN 1.743 nan 8.240 nan 0.000 0.542 162 A N 2.827 125.644 122.820 -0.006 0.000 2.402 162 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 162 A C -0.087 177.462 177.584 -0.057 0.000 1.051 162 A CA -0.677 51.346 52.037 -0.023 0.000 0.716 162 A CB 1.731 20.718 19.000 -0.022 0.000 1.223 162 A HN 0.814 nan 8.150 nan 0.000 0.425 163 T N 1.796 116.298 114.554 -0.087 0.000 2.795 163 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 163 T C -0.809 173.679 174.700 -0.353 0.000 0.980 163 T CA -0.202 61.769 62.100 -0.215 0.000 1.012 163 T CB 0.329 69.078 68.868 -0.198 0.000 0.936 163 T HN 0.718 nan 8.240 nan 0.000 0.457 164 V N 6.978 126.660 119.914 -0.386 0.000 2.540 164 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 164 V C 0.367 176.269 176.094 -0.320 0.000 1.035 164 V CA -1.071 61.051 62.300 -0.296 0.000 0.873 164 V CB 1.669 33.408 31.823 -0.140 0.000 0.992 164 V HN 0.953 nan 8.190 nan 0.000 0.428 165 I N 2.173 122.654 120.570 -0.148 0.000 2.779 165 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 165 I C 1.598 177.732 176.117 0.030 0.000 1.134 165 I CA 0.279 61.639 61.300 0.100 0.000 1.398 165 I CB 1.154 39.323 38.000 0.281 0.000 1.404 165 I HN 0.923 nan 8.210 nan 0.000 0.587 166 E N 2.082 122.309 120.200 0.044 0.000 2.110 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 166 E C 1.679 178.285 176.600 0.011 0.000 0.988 166 E CA 1.981 58.391 56.400 0.015 0.000 0.804 166 E CB 0.078 29.787 29.700 0.014 0.000 0.745 166 E HN 0.944 nan 8.360 nan 0.000 0.458 167 T N -2.004 112.563 114.554 0.021 0.000 2.746 167 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 167 T C 1.989 176.695 174.700 0.009 0.000 1.039 167 T CA 1.745 63.852 62.100 0.012 0.000 1.142 167 T CB -0.733 68.143 68.868 0.014 0.000 0.866 167 T HN 0.009 nan 8.240 nan 0.000 0.444 168 T N 1.380 115.941 114.554 0.012 0.000 2.904 168 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 168 T C 2.047 176.743 174.700 -0.006 0.000 1.059 168 T CA 1.240 63.342 62.100 0.004 0.000 1.137 168 T CB -0.358 68.513 68.868 0.006 0.000 0.879 168 T HN 0.399 nan 8.240 nan 0.000 0.467 169 Q N 1.638 121.432 119.800 -0.010 0.000 2.124 169 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 169 Q C 1.801 177.794 176.000 -0.012 0.000 0.977 169 Q CA 1.731 57.524 55.803 -0.017 0.000 0.850 169 Q CB -0.322 28.402 28.738 -0.024 0.000 0.901 169 Q HN 0.639 nan 8.270 nan 0.000 0.429 170 N N -0.890 117.805 118.700 -0.007 0.000 2.290 170 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 170 N C 1.382 176.889 175.510 -0.005 0.000 1.016 170 N CA 0.676 53.722 53.050 -0.006 0.000 0.871 170 N CB -0.016 38.469 38.487 -0.004 0.000 0.987 170 N HN 0.104 nan 8.380 nan 0.000 0.431 171 K N 0.829 121.227 120.400 -0.004 0.000 2.025 171 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 171 K C -0.151 176.447 176.600 -0.004 0.000 1.049 171 K CA 0.841 57.126 56.287 -0.003 0.000 0.933 171 K CB 0.116 32.615 32.500 -0.001 0.000 0.714 171 K HN 0.089 nan 8.250 nan 0.000 0.438 172 A N -0.089 122.728 122.820 -0.006 0.000 2.285 172 A HA 0.591 4.911 4.320 -0.000 0.000 0.310 172 A C 0.213 177.791 177.584 -0.010 0.000 1.266 172 A CA -0.213 51.820 52.037 -0.007 0.000 0.832 172 A CB 1.471 20.466 19.000 -0.007 0.000 1.163 172 A HN 0.341 nan 8.150 nan 0.000 0.499 173 A N 2.458 125.272 122.820 -0.010 0.000 2.016 173 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 173 A C 1.504 179.080 177.584 -0.014 0.000 1.162 173 A CA 0.907 52.937 52.037 -0.012 0.000 0.662 173 A CB -0.202 18.791 19.000 -0.011 0.000 0.812 173 A HN 0.672 nan 8.150 nan 0.000 0.450 174 L N -0.490 120.726 121.223 -0.012 0.000 2.217 174 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 174 L C 2.544 179.405 176.870 -0.014 0.000 1.107 174 L CA 2.096 56.929 54.840 -0.012 0.000 0.783 174 L CB -1.951 40.103 42.059 -0.009 0.000 0.919 174 L HN 0.438 nan 8.230 nan 0.000 0.442 175 T N -0.832 113.713 114.554 -0.015 0.000 2.929 175 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 175 T C 1.559 176.245 174.700 -0.022 0.000 1.085 175 T CA 1.649 63.739 62.100 -0.017 0.000 1.125 175 T CB 0.048 68.906 68.868 -0.017 0.000 0.874 175 T HN 0.310 nan 8.240 nan 0.000 0.494 176 D N 0.022 120.407 120.400 -0.025 0.000 2.120 176 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 176 D C 2.271 178.555 176.300 -0.027 0.000 0.972 176 D CA 1.090 55.072 54.000 -0.031 0.000 0.837 176 D CB -0.100 40.680 40.800 -0.034 0.000 0.989 176 D HN 0.338 nan 8.370 nan 0.000 0.469 177 Q N -0.396 119.391 119.800 -0.022 0.000 2.167 177 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 177 Q C 2.244 178.234 176.000 -0.017 0.000 0.970 177 Q CA 0.715 56.507 55.803 -0.019 0.000 0.855 177 Q CB -0.066 28.663 28.738 -0.016 0.000 0.911 177 Q HN 0.196 nan 8.270 nan 0.000 0.438 178 V N 0.439 120.343 119.914 -0.016 0.000 2.379 178 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 178 V C 2.128 178.214 176.094 -0.015 0.000 1.044 178 V CA 1.632 63.924 62.300 -0.013 0.000 1.036 178 V CB -1.026 30.790 31.823 -0.011 0.000 0.664 178 V HN 0.420 nan 8.190 nan 0.000 0.453 179 A N -0.187 122.622 122.820 -0.018 0.000 1.902 179 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 179 A C 2.150 179.723 177.584 -0.019 0.000 1.181 179 A CA 1.832 53.857 52.037 -0.020 0.000 0.623 179 A CB -0.571 18.413 19.000 -0.027 0.000 0.818 179 A HN 0.431 nan 8.150 nan 0.000 0.443 180 L N -0.271 120.940 121.223 -0.020 0.000 2.046 180 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 180 L C 2.704 179.565 176.870 -0.016 0.000 1.077 180 L CA 1.837 56.666 54.840 -0.018 0.000 0.747 180 L CB -0.693 41.354 42.059 -0.020 0.000 0.896 180 L HN 0.423 nan 8.230 nan 0.000 0.432 181 G N -1.494 107.297 108.800 -0.015 0.000 2.448 181 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 181 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 181 G C 1.720 176.613 174.900 -0.013 0.000 1.135 181 G CA 0.581 45.672 45.100 -0.014 0.000 0.784 181 G HN 0.309 nan 8.290 nan 0.000 0.543 182 K N 0.980 121.373 120.400 -0.012 0.000 2.044 182 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 182 K C 2.492 179.085 176.600 -0.011 0.000 1.049 182 K CA 1.313 57.594 56.287 -0.010 0.000 0.945 182 K CB -0.162 32.333 32.500 -0.009 0.000 0.724 182 K HN 0.497 nan 8.250 nan 0.000 0.440 183 E N 0.621 120.814 120.200 -0.012 0.000 2.208 183 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 183 E C 2.076 178.667 176.600 -0.014 0.000 0.988 183 E CA 0.866 57.260 56.400 -0.011 0.000 0.828 183 E CB -0.361 29.333 29.700 -0.010 0.000 0.763 183 E HN 0.378 nan 8.360 nan 0.000 0.478 184 I N 0.752 121.312 120.570 -0.017 0.000 2.286 184 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 184 I C 1.999 178.098 176.117 -0.029 0.000 1.104 184 I CA 0.761 62.047 61.300 -0.023 0.000 1.397 184 I CB 0.112 38.098 38.000 -0.023 0.000 1.072 184 I HN 0.119 nan 8.210 nan 0.000 0.417 185 I N 1.189 121.745 120.570 -0.024 0.000 2.315 185 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 185 I C 2.832 178.937 176.117 -0.020 0.000 1.117 185 I CA 1.452 62.738 61.300 -0.023 0.000 1.404 185 I CB -1.913 36.077 38.000 -0.016 0.000 1.071 185 I HN 0.245 nan 8.210 nan 0.000 0.419 186 A N 0.977 123.788 122.820 -0.015 0.000 1.908 186 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 186 A C 2.451 180.027 177.584 -0.015 0.000 1.181 186 A CA 2.224 54.256 52.037 -0.010 0.000 0.627 186 A CB -0.624 18.373 19.000 -0.006 0.000 0.818 186 A HN 0.428 nan 8.150 nan 0.000 0.445 187 A N -1.257 121.550 122.820 -0.023 0.000 2.095 187 A HA 0.359 4.679 4.320 -0.000 0.000 0.212 187 A C 1.995 179.552 177.584 -0.046 0.000 1.162 187 A CA 0.566 52.585 52.037 -0.031 0.000 0.753 187 A CB -0.310 18.671 19.000 -0.030 0.000 0.840 187 A HN 0.412 nan 8.150 nan 0.000 0.468 188 L N 0.216 121.407 121.223 -0.054 0.000 2.141 188 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 188 L C 2.871 179.704 176.870 -0.062 0.000 1.094 188 L CA 1.784 56.577 54.840 -0.080 0.000 0.763 188 L CB -0.453 41.554 42.059 -0.087 0.000 0.908 188 L HN 0.624 nan 8.230 nan 0.000 0.437 189 T N -3.863 110.671 114.554 -0.033 0.000 2.985 189 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 189 T C 1.796 176.495 174.700 -0.002 0.000 1.076 189 T CA 0.510 62.604 62.100 -0.011 0.000 1.135 189 T CB -0.073 68.796 68.868 0.001 0.000 0.890 189 T HN 0.204 nan 8.240 nan 0.000 0.480 190 K N 1.222 121.614 120.400 -0.012 0.000 2.155 190 K HA 0.245 4.565 4.320 -0.000 0.000 0.203 190 K C 2.690 179.280 176.600 -0.018 0.000 1.052 190 K CA 0.955 57.233 56.287 -0.013 0.000 0.948 190 K CB -0.297 32.189 32.500 -0.023 0.000 0.728 190 K HN 0.432 nan 8.250 nan 0.000 0.448 191 A N 1.482 124.284 122.820 -0.030 0.000 1.898 191 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 191 A C 1.976 179.566 177.584 0.009 0.000 1.181 191 A CA 1.059 53.079 52.037 -0.029 0.000 0.620 191 A CB -0.304 18.648 19.000 -0.080 0.000 0.819 191 A HN 0.174 nan 8.150 nan 0.000 0.442 192 R N -0.380 120.124 120.500 0.006 0.000 2.103 192 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 192 R C 2.440 178.791 176.300 0.085 0.000 1.142 192 R CA 1.298 57.426 56.100 0.048 0.000 0.960 192 R CB -0.529 29.793 30.300 0.037 0.000 0.858 192 R HN 0.520 nan 8.270 nan 0.000 0.439 193 A N 1.078 123.937 122.820 0.066 0.000 1.940 193 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 193 A C 2.329 179.972 177.584 0.100 0.000 1.176 193 A CA 1.888 53.973 52.037 0.079 0.000 0.631 193 A CB -0.568 18.461 19.000 0.047 0.000 0.814 193 A HN 0.437 nan 8.150 nan 0.000 0.446 194 A N -0.633 122.241 122.820 0.091 0.000 1.930 194 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 194 A C 2.130 179.910 177.584 0.326 0.000 1.176 194 A CA 1.177 53.305 52.037 0.152 0.000 0.632 194 A CB -0.458 18.596 19.000 0.089 0.000 0.819 194 A HN 0.446 nan 8.150 nan 0.000 0.445 195 L N -0.009 121.357 121.223 0.237 0.000 2.027 195 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 195 L C 2.947 179.988 176.870 0.285 0.000 1.074 195 L CA 1.769 56.743 54.840 0.224 0.000 0.745 195 L CB -1.043 41.121 42.059 0.175 0.000 0.898 195 L HN 0.629 nan 8.230 nan 0.000 0.433 196 T N -0.463 114.240 114.554 0.248 0.000 2.754 196 T HA -0.039 4.311 4.350 -0.000 0.000 0.238 196 T C 0.452 175.330 174.700 0.296 0.000 1.091 196 T CA 0.684 62.930 62.100 0.243 0.000 1.358 196 T CB -0.129 68.844 68.868 0.174 0.000 1.006 196 T HN 0.322 nan 8.240 nan 0.000 0.411 197 K N 0.606 121.135 120.400 0.215 0.000 2.222 197 K HA 0.373 4.693 4.320 -0.000 0.000 0.369 197 K C -1.621 175.076 176.600 0.161 0.000 1.625 197 K CA -0.601 55.785 56.287 0.166 0.000 1.097 197 K CB -0.206 32.367 32.500 0.122 0.000 1.406 197 K HN 0.329 nan 8.250 nan 0.000 0.474 198 N N 1.017 119.805 118.700 0.146 0.000 3.439 198 N HA 0.323 5.063 4.740 -0.000 0.000 0.313 198 N C -1.685 173.925 175.510 0.168 0.000 1.598 198 N CA -0.663 52.482 53.050 0.158 0.000 0.830 198 N CB 0.978 39.548 38.487 0.137 0.000 1.849 198 N HN 0.379 nan 8.380 nan 0.000 0.598 199 Y N 0.940 121.266 120.300 0.044 0.000 2.335 199 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 199 Y C -0.491 175.417 175.900 0.013 0.000 0.977 199 Y CA -0.561 57.553 58.100 0.022 0.000 1.114 199 Y CB 1.172 39.647 38.460 0.024 0.000 1.182 199 Y HN 0.145 nan 8.280 nan 0.000 0.463 200 V N 9.245 128.984 119.914 -0.293 0.000 2.398 200 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 200 V C -2.019 173.988 176.094 -0.146 0.000 1.026 200 V CA -2.223 59.981 62.300 -0.159 0.000 0.868 200 V CB 1.724 33.448 31.823 -0.165 0.000 0.982 200 V HN 0.821 nan 8.190 nan 0.000 0.443 201 P HA 0.061 nan 4.420 nan 0.000 0.217 201 P C 0.358 177.648 177.300 -0.016 0.000 1.150 201 P CA 1.129 64.247 63.100 0.031 0.000 0.832 201 P CB 0.078 31.805 31.700 0.045 0.000 0.787 202 A N 0.029 122.825 122.820 -0.041 0.000 2.313 202 A HA 0.515 4.835 4.320 -0.000 0.000 0.261 202 A C 0.653 178.186 177.584 -0.085 0.000 1.090 202 A CA 0.060 52.069 52.037 -0.048 0.000 0.807 202 A CB -0.197 18.778 19.000 -0.042 0.000 1.055 202 A HN 0.140 nan 8.150 nan 0.000 0.492 203 A N 1.806 124.584 122.820 -0.071 0.000 3.048 203 A HA 0.373 4.693 4.320 -0.000 0.000 0.264 203 A C -0.055 177.468 177.584 -0.103 0.000 1.796 203 A CA -0.204 51.781 52.037 -0.087 0.000 1.445 203 A CB -0.851 18.115 19.000 -0.056 0.000 1.074 203 A HN 0.742 nan 8.150 nan 0.000 0.621 204 D N 0.243 120.559 120.400 -0.140 0.000 2.442 204 D HA 0.379 5.019 4.640 -0.000 0.000 0.254 204 D C -0.114 176.055 176.300 -0.218 0.000 1.069 204 D CA -0.527 53.387 54.000 -0.143 0.000 1.017 204 D CB 0.858 41.587 40.800 -0.118 0.000 1.172 204 D HN 0.270 nan 8.370 nan 0.000 0.561 205 R N -0.033 120.330 120.500 -0.230 0.000 2.421 205 R HA 0.279 4.619 4.340 -0.000 0.000 0.305 205 R C -0.557 175.352 176.300 -0.653 0.000 1.039 205 R CA -0.114 55.711 56.100 -0.458 0.000 1.003 205 R CB 0.226 30.319 30.300 -0.344 0.000 0.959 205 R HN 0.037 nan 8.270 nan 0.000 0.427 206 V N 5.850 125.295 119.914 -0.782 0.000 2.294 206 V HA 0.378 4.498 4.120 -0.000 0.000 0.272 206 V C -0.482 175.160 176.094 -0.754 0.000 1.027 206 V CA -0.408 61.535 62.300 -0.595 0.000 0.823 206 V CB -0.476 31.111 31.823 -0.394 0.000 1.030 206 V HN 0.498 nan 8.190 nan 0.000 0.457 207 F N 3.420 123.211 119.950 -0.266 0.000 2.631 207 F HA 0.822 5.349 4.527 -0.000 0.000 0.350 207 F C 0.202 175.633 175.800 -0.615 0.000 1.080 207 F CA -1.076 56.536 58.000 -0.646 0.000 1.026 207 F CB 1.015 39.593 39.000 -0.703 0.000 1.347 207 F HN 0.433 nan 8.300 nan 0.000 0.501 208 Y N -1.466 118.659 120.300 -0.291 0.000 3.123 208 Y HA 0.568 5.118 4.550 -0.000 0.000 0.305 208 Y C 0.336 175.957 175.900 -0.464 0.000 1.560 208 Y CA -2.619 55.303 58.100 -0.296 0.000 1.048 208 Y CB -0.822 37.520 38.460 -0.197 0.000 1.380 208 Y HN 0.753 nan 8.280 nan 0.000 0.618 209 C N 1.728 120.955 119.300 -0.121 0.000 2.674 209 C HA 0.049 4.509 4.460 -0.000 0.000 0.405 209 C C 0.277 175.243 174.990 -0.040 0.000 1.285 209 C CA -1.122 57.786 59.018 -0.185 0.000 1.845 209 C CB -0.887 26.483 27.740 -0.617 0.000 2.689 209 C HN 0.741 nan 8.230 nan 0.000 0.643 210 D N 3.450 123.934 120.400 0.139 0.000 2.472 210 D HA 0.168 4.808 4.640 -0.000 0.000 0.248 210 D C -2.162 174.235 176.300 0.160 0.000 1.174 210 D CA -0.527 53.621 54.000 0.247 0.000 0.883 210 D CB -0.127 40.791 40.800 0.196 0.000 1.149 210 D HN 0.590 nan 8.370 nan 0.000 0.488 211 P HA 0.165 nan 4.420 nan 0.000 0.281 211 P C -0.393 176.988 177.300 0.136 0.000 1.249 211 P CA -0.344 62.837 63.100 0.134 0.000 0.810 211 P CB 1.101 32.873 31.700 0.120 0.000 1.008 212 D N 0.449 120.942 120.400 0.155 0.000 2.006 212 D HA -0.028 4.612 4.640 -0.000 0.000 0.304 212 D C 1.488 177.870 176.300 0.138 0.000 1.101 212 D CA 0.655 54.753 54.000 0.165 0.000 0.903 212 D CB -0.698 40.219 40.800 0.194 0.000 1.058 212 D HN 0.380 nan 8.370 nan 0.000 0.361 213 S N -1.882 113.919 115.700 0.167 0.000 2.605 213 S HA 0.160 4.630 4.470 -0.000 0.000 0.217 213 S C -0.295 174.336 174.600 0.052 0.000 0.958 213 S CA -0.183 58.083 58.200 0.109 0.000 0.919 213 S CB -0.338 62.942 63.200 0.134 0.000 0.780 213 S HN 0.297 nan 8.310 nan 0.000 0.507 214 Y N 0.561 120.896 120.300 0.059 0.000 2.553 214 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 214 Y C -0.362 175.573 175.900 0.058 0.000 1.019 214 Y CA -0.955 57.178 58.100 0.055 0.000 1.032 214 Y CB 2.150 40.643 38.460 0.055 0.000 1.284 214 Y HN -0.037 nan 8.280 nan 0.000 0.466 215 S N 2.245 118.076 115.700 0.218 0.000 2.409 215 S HA 0.585 5.055 4.470 -0.000 0.000 0.308 215 S C -0.186 174.512 174.600 0.163 0.000 1.080 215 S CA -0.703 57.590 58.200 0.156 0.000 1.081 215 S CB 0.105 63.375 63.200 0.117 0.000 1.009 215 S HN 0.658 nan 8.310 nan 0.000 0.502 216 A N 4.045 126.936 122.820 0.118 0.000 2.440 216 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 216 A C 0.238 177.827 177.584 0.009 0.000 1.089 216 A CA -0.509 51.574 52.037 0.076 0.000 0.779 216 A CB -0.129 18.926 19.000 0.091 0.000 1.022 216 A HN 0.829 nan 8.150 nan 0.000 0.492 217 I N 2.104 122.674 120.570 0.001 0.000 2.533 217 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 217 I C 0.452 176.532 176.117 -0.061 0.000 1.109 217 I CA 0.015 61.283 61.300 -0.052 0.000 1.412 217 I CB 0.606 38.589 38.000 -0.029 0.000 1.396 217 I HN 0.603 nan 8.210 nan 0.000 0.543 218 L N 7.460 128.585 121.223 -0.163 0.000 2.565 218 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 218 L C 0.167 177.056 176.870 0.033 0.000 1.137 218 L CA 0.291 55.101 54.840 -0.049 0.000 0.915 218 L CB -0.195 41.721 42.059 -0.237 0.000 1.232 218 L HN 0.825 nan 8.230 nan 0.000 0.473 219 A N 4.527 127.417 122.820 0.116 0.000 2.486 219 A HA 0.803 5.123 4.320 -0.000 0.000 0.300 219 A C -0.551 176.997 177.584 -0.060 0.000 1.048 219 A CA -0.320 51.720 52.037 0.005 0.000 0.696 219 A CB 1.346 20.328 19.000 -0.030 0.000 1.278 219 A HN 0.827 nan 8.150 nan 0.000 0.405 220 A N 1.513 124.288 122.820 -0.075 0.000 2.450 220 A HA 0.552 4.872 4.320 -0.000 0.000 0.255 220 A C -0.164 177.353 177.584 -0.112 0.000 1.096 220 A CA -0.117 51.852 52.037 -0.113 0.000 0.778 220 A CB -0.353 18.601 19.000 -0.078 0.000 1.031 220 A HN 0.843 nan 8.150 nan 0.000 0.494 221 L N 3.109 124.251 121.223 -0.135 0.000 2.426 221 L HA 0.087 4.428 4.340 -0.000 0.000 0.271 221 L C 1.805 178.644 176.870 -0.052 0.000 1.169 221 L CA 0.139 54.927 54.840 -0.087 0.000 0.836 221 L CB 0.359 42.383 42.059 -0.058 0.000 1.112 221 L HN 0.866 nan 8.230 nan 0.000 0.465 222 M N 2.721 122.301 119.600 -0.033 0.000 2.099 222 M HA 0.039 4.519 4.480 -0.000 0.000 0.262 222 M C -1.301 174.990 176.300 -0.016 0.000 1.067 222 M CA 0.990 56.276 55.300 -0.023 0.000 1.124 222 M CB -1.124 31.467 32.600 -0.016 0.000 1.353 222 M HN 0.409 nan 8.290 nan 0.000 0.410 223 P HA 0.215 nan 4.420 nan 0.000 0.287 223 P C -1.288 176.009 177.300 -0.006 0.000 1.281 223 P CA -0.111 62.987 63.100 -0.002 0.000 0.781 223 P CB 0.218 31.923 31.700 0.008 0.000 0.903 224 N N 2.247 120.941 118.700 -0.009 0.000 3.105 224 N HA 0.488 5.228 4.740 -0.000 0.000 0.256 224 N C -0.668 174.840 175.510 -0.004 0.000 1.174 224 N CA -0.048 52.992 53.050 -0.015 0.000 1.030 224 N CB 0.553 39.028 38.487 -0.021 0.000 1.305 224 N HN 0.439 nan 8.380 nan 0.000 0.509 225 A N 0.166 122.987 122.820 0.002 0.000 2.577 225 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 225 A C -1.415 176.177 177.584 0.013 0.000 1.060 225 A CA -0.754 51.289 52.037 0.012 0.000 0.697 225 A CB 1.192 20.204 19.000 0.020 0.000 1.281 225 A HN 0.315 nan 8.150 nan 0.000 0.402 226 A N 1.889 124.717 122.820 0.015 0.000 2.310 226 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 226 A C -0.210 177.381 177.584 0.011 0.000 1.231 226 A CA -0.383 51.660 52.037 0.010 0.000 0.799 226 A CB 0.604 19.610 19.000 0.010 0.000 1.162 226 A HN 0.937 nan 8.150 nan 0.000 0.486 227 N N 0.546 119.257 118.700 0.017 0.000 2.829 227 N HA 0.196 4.936 4.740 -0.000 0.000 0.198 227 N C 0.435 175.947 175.510 0.003 0.000 1.697 227 N CA -0.215 52.855 53.050 0.032 0.000 1.137 227 N CB -0.250 38.315 38.487 0.130 0.000 2.368 227 N HN 0.373 nan 8.380 nan 0.000 0.325 228 Y N 1.310 121.592 120.300 -0.031 0.000 2.574 228 Y HA 0.194 4.744 4.550 -0.000 0.000 0.294 228 Y C 1.947 177.819 175.900 -0.046 0.000 1.142 228 Y CA 1.057 59.134 58.100 -0.037 0.000 1.314 228 Y CB -0.381 38.060 38.460 -0.032 0.000 0.991 228 Y HN 0.454 nan 8.280 nan 0.000 0.555 229 A N -0.156 122.706 122.820 0.071 0.000 2.070 229 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 229 A C 2.349 179.909 177.584 -0.039 0.000 1.159 229 A CA 1.377 53.416 52.037 0.003 0.000 0.656 229 A CB -0.819 18.160 19.000 -0.035 0.000 0.800 229 A HN 0.366 nan 8.150 nan 0.000 0.453 230 A N -0.769 122.020 122.820 -0.051 0.000 2.167 230 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 230 A C 1.949 179.479 177.584 -0.091 0.000 1.151 230 A CA 1.060 53.054 52.037 -0.073 0.000 0.735 230 A CB -0.289 18.669 19.000 -0.069 0.000 0.802 230 A HN 0.500 nan 8.150 nan 0.000 0.467 231 L N -0.896 120.284 121.223 -0.073 0.000 2.127 231 L HA 0.070 4.410 4.340 -0.000 0.000 0.203 231 L C 2.075 178.908 176.870 -0.061 0.000 1.080 231 L CA 1.664 56.465 54.840 -0.064 0.000 0.768 231 L CB -0.466 41.583 42.059 -0.018 0.000 0.924 231 L HN 0.372 nan 8.230 nan 0.000 0.444 232 I N 0.437 120.981 120.570 -0.043 0.000 2.928 232 I HA -0.167 4.003 4.170 -0.000 0.000 0.266 232 I C 1.788 177.847 176.117 -0.096 0.000 1.234 232 I CA 0.885 62.155 61.300 -0.050 0.000 1.483 232 I CB -0.257 37.729 38.000 -0.022 0.000 1.097 232 I HN 0.203 nan 8.210 nan 0.000 0.455 233 D N 1.133 121.452 120.400 -0.136 0.000 2.091 233 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 233 D C -0.586 175.484 176.300 -0.384 0.000 0.980 233 D CA 1.486 55.362 54.000 -0.207 0.000 0.831 233 D CB -1.746 38.942 40.800 -0.187 0.000 0.987 233 D HN 0.256 nan 8.370 nan 0.000 0.460 234 P HA 0.005 nan 4.420 nan 0.000 0.241 234 P C 0.979 178.121 177.300 -0.263 0.000 1.191 234 P CA 0.701 63.428 63.100 -0.620 0.000 0.771 234 P CB 0.138 31.532 31.700 -0.510 0.000 0.929 235 E N 0.347 120.445 120.200 -0.171 0.000 2.158 235 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 235 E C 1.821 178.379 176.600 -0.070 0.000 0.982 235 E CA 0.756 57.103 56.400 -0.087 0.000 0.823 235 E CB 0.058 29.723 29.700 -0.058 0.000 0.766 235 E HN -0.077 nan 8.360 nan 0.000 0.468 236 K N 0.135 120.480 120.400 -0.093 0.000 2.217 236 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 236 K C 1.195 177.771 176.600 -0.041 0.000 1.051 236 K CA 1.136 57.389 56.287 -0.057 0.000 0.952 236 K CB -0.110 32.357 32.500 -0.055 0.000 0.736 236 K HN 0.096 nan 8.250 nan 0.000 0.453 237 G N -0.343 108.400 108.800 -0.095 0.000 3.574 237 G HA2 0.056 4.016 3.960 -0.000 0.000 0.262 237 G HA3 0.056 4.016 3.960 -0.000 0.000 0.262 237 G C 0.384 175.306 174.900 0.036 0.000 1.231 237 G CA 0.054 45.153 45.100 -0.001 0.000 1.608 237 G HN 0.275 nan 8.290 nan 0.000 0.628 238 S N -0.339 115.372 115.700 0.018 0.000 2.649 238 S HA 0.108 4.578 4.470 -0.000 0.000 0.246 238 S C 1.953 176.569 174.600 0.028 0.000 1.057 238 S CA 0.172 58.387 58.200 0.025 0.000 1.051 238 S CB 0.042 63.245 63.200 0.006 0.000 1.018 238 S HN 0.428 nan 8.310 nan 0.000 0.569 239 I N 0.338 120.924 120.570 0.027 0.000 2.186 239 I HA 0.193 4.363 4.170 -0.000 0.000 0.228 239 I C 2.493 178.630 176.117 0.033 0.000 1.062 239 I CA 0.680 61.996 61.300 0.027 0.000 1.347 239 I CB -0.708 37.307 38.000 0.024 0.000 1.122 239 I HN 0.043 nan 8.210 nan 0.000 0.402 240 R N 1.600 122.124 120.500 0.040 0.000 2.080 240 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 240 R C 0.526 176.858 176.300 0.053 0.000 1.107 240 R CA 0.458 56.583 56.100 0.042 0.000 0.980 240 R CB -0.269 30.057 30.300 0.043 0.000 0.879 240 R HN 0.559 nan 8.270 nan 0.000 0.439 241 N N 1.195 119.939 118.700 0.074 0.000 2.482 241 N HA 0.052 4.792 4.740 -0.000 0.000 0.260 241 N C -0.507 175.072 175.510 0.115 0.000 1.236 241 N CA -0.027 53.088 53.050 0.108 0.000 0.938 241 N CB 1.533 40.125 38.487 0.175 0.000 1.128 241 N HN -0.127 nan 8.380 nan 0.000 0.448 242 V N 2.268 122.250 119.914 0.113 0.000 2.539 242 V HA 0.207 4.327 4.120 -0.000 0.000 0.292 242 V C 1.164 177.372 176.094 0.190 0.000 1.045 242 V CA -0.677 61.686 62.300 0.105 0.000 0.945 242 V CB 1.355 33.206 31.823 0.046 0.000 0.993 242 V HN 0.677 nan 8.190 nan 0.000 0.464 243 M N 2.536 122.259 119.600 0.204 0.000 2.099 243 M HA 0.570 5.050 4.480 -0.000 0.000 0.181 243 M C 1.178 177.607 176.300 0.215 0.000 0.985 243 M CA 0.786 56.289 55.300 0.338 0.000 1.530 243 M CB -0.480 32.247 32.600 0.213 0.000 0.983 243 M HN 0.912 nan 8.290 nan 0.000 0.750 244 G N 0.354 109.270 108.800 0.193 0.000 2.212 244 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.255 244 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.255 244 G C -0.380 174.562 174.900 0.070 0.000 1.062 244 G CA -0.118 45.037 45.100 0.091 0.000 0.815 244 G HN 0.500 nan 8.290 nan 0.000 0.497 245 F N -0.066 119.889 119.950 0.008 0.000 2.266 245 F HA 0.608 5.135 4.527 -0.000 0.000 0.287 245 F C 1.083 176.891 175.800 0.012 0.000 1.255 245 F CA 0.466 58.472 58.000 0.010 0.000 1.201 245 F CB 0.677 39.686 39.000 0.015 0.000 1.450 245 F HN 0.118 nan 8.300 nan 0.000 0.510 246 E N 0.055 120.410 120.200 0.258 0.000 2.551 246 E HA 0.307 4.657 4.350 -0.000 0.000 0.321 246 E C -1.771 174.931 176.600 0.170 0.000 0.975 246 E CA -0.188 56.303 56.400 0.152 0.000 0.784 246 E CB 0.898 30.640 29.700 0.069 0.000 1.493 246 E HN 0.213 nan 8.360 nan 0.000 0.385 247 V N 4.160 124.160 119.914 0.144 0.000 2.439 247 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 247 V C 0.300 176.456 176.094 0.104 0.000 1.040 247 V CA -0.380 61.989 62.300 0.115 0.000 1.002 247 V CB 1.141 33.003 31.823 0.065 0.000 1.000 247 V HN 0.542 nan 8.190 nan 0.000 0.477 248 V N 6.444 126.431 119.914 0.122 0.000 2.432 248 V HA 0.485 4.605 4.120 -0.000 0.000 0.271 248 V C -0.001 176.165 176.094 0.121 0.000 1.046 248 V CA 0.163 62.537 62.300 0.123 0.000 0.945 248 V CB 1.246 33.157 31.823 0.147 0.000 0.992 248 V HN 1.034 nan 8.190 nan 0.000 0.471 249 E N 4.154 124.416 120.200 0.103 0.000 2.340 249 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 249 E C -1.435 175.225 176.600 0.100 0.000 0.891 249 E CA -0.817 55.640 56.400 0.094 0.000 0.757 249 E CB 2.510 32.251 29.700 0.069 0.000 1.231 249 E HN 0.575 nan 8.360 nan 0.000 0.439 250 V N 4.646 124.629 119.914 0.114 0.000 2.614 250 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 250 V C -1.621 174.547 176.094 0.124 0.000 1.049 250 V CA -1.157 61.232 62.300 0.147 0.000 1.038 250 V CB 0.850 32.790 31.823 0.195 0.000 0.980 250 V HN 0.743 nan 8.190 nan 0.000 0.481 251 P HA -0.215 nan 4.420 nan 0.000 0.218 251 P C 1.082 178.329 177.300 -0.090 0.000 1.150 251 P CA 1.753 64.826 63.100 -0.044 0.000 0.841 251 P CB 0.080 31.697 31.700 -0.139 0.000 0.784 252 H N -1.429 117.659 119.070 0.030 0.000 2.333 252 H HA 0.010 4.566 4.556 0.000 0.000 0.302 252 H C 1.989 177.330 175.328 0.021 0.000 1.075 252 H CA 1.001 57.063 56.048 0.024 0.000 1.348 252 H CB -1.107 28.667 29.762 0.021 0.000 1.393 252 H HN 0.070 nan 8.280 nan 0.000 0.509 253 L N -0.129 121.188 121.223 0.157 0.000 2.217 253 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 253 L C 2.048 178.953 176.870 0.058 0.000 1.107 253 L CA 1.157 56.049 54.840 0.087 0.000 0.783 253 L CB -0.372 41.729 42.059 0.070 0.000 0.919 253 L HN 0.318 nan 8.230 nan 0.000 0.442 254 T N -0.091 114.496 114.554 0.054 0.000 2.857 254 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 254 T C 2.061 176.779 174.700 0.031 0.000 1.048 254 T CA 1.212 63.334 62.100 0.038 0.000 1.139 254 T CB -0.130 68.758 68.868 0.034 0.000 0.874 254 T HN 0.423 nan 8.240 nan 0.000 0.455 255 A N 1.284 124.118 122.820 0.024 0.000 1.968 255 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 255 A C 2.559 180.160 177.584 0.029 0.000 1.169 255 A CA 1.480 53.529 52.037 0.019 0.000 0.638 255 A CB -1.097 17.905 19.000 0.003 0.000 0.812 255 A HN 0.498 nan 8.150 nan 0.000 0.446 256 G N -0.554 108.271 108.800 0.041 0.000 2.403 256 G HA2 0.116 4.076 3.960 -0.000 0.000 0.216 256 G HA3 0.116 4.076 3.960 -0.000 0.000 0.216 256 G C 1.447 176.364 174.900 0.029 0.000 1.154 256 G CA 1.060 46.183 45.100 0.038 0.000 0.784 256 G HN 0.636 nan 8.290 nan 0.000 0.538 257 G N 0.858 109.673 108.800 0.026 0.000 2.448 257 G HA2 0.143 4.103 3.960 -0.000 0.000 0.218 257 G HA3 0.143 4.103 3.960 -0.000 0.000 0.218 257 G C 1.920 176.827 174.900 0.011 0.000 1.135 257 G CA 1.347 46.456 45.100 0.014 0.000 0.784 257 G HN 0.579 nan 8.290 nan 0.000 0.543 258 A N 0.940 123.772 122.820 0.019 0.000 1.898 258 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 258 A C 2.673 180.266 177.584 0.014 0.000 1.181 258 A CA 1.883 53.931 52.037 0.018 0.000 0.620 258 A CB -0.921 18.093 19.000 0.023 0.000 0.819 258 A HN 0.443 nan 8.150 nan 0.000 0.442 259 G N -1.227 107.584 108.800 0.017 0.000 2.432 259 G HA2 0.021 3.981 3.960 -0.000 0.000 0.219 259 G HA3 0.021 3.981 3.960 -0.000 0.000 0.219 259 G C 1.076 175.987 174.900 0.018 0.000 1.135 259 G CA 1.360 46.470 45.100 0.017 0.000 0.767 259 G HN 0.528 nan 8.290 nan 0.000 0.550 260 T N 0.309 114.876 114.554 0.021 0.000 2.754 260 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 260 T C 0.624 175.340 174.700 0.027 0.000 0.997 260 T CA -0.019 62.098 62.100 0.027 0.000 0.982 260 T CB 0.641 69.531 68.868 0.036 0.000 1.027 260 T HN 0.369 nan 8.240 nan 0.000 0.529 261 A N 3.626 126.469 122.820 0.039 0.000 2.522 261 A HA 0.480 4.800 4.320 -0.000 0.000 0.256 261 A C 0.698 178.309 177.584 0.045 0.000 1.086 261 A CA -0.013 52.048 52.037 0.040 0.000 0.763 261 A CB -0.073 18.956 19.000 0.048 0.000 1.024 261 A HN 0.764 nan 8.150 nan 0.000 0.502 262 R N 1.022 121.535 120.500 0.023 0.000 3.379 262 R HA 0.322 4.662 4.340 -0.000 0.000 0.189 262 R C 1.133 177.438 176.300 0.008 0.000 1.353 262 R CA -0.570 55.535 56.100 0.008 0.000 0.804 262 R CB -0.424 29.868 30.300 -0.013 0.000 1.496 262 R HN 0.769 nan 8.270 nan 0.000 0.465 263 E N 0.872 121.068 120.200 -0.006 0.000 2.046 263 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 263 E C 0.604 177.197 176.600 -0.012 0.000 0.982 263 E CA 1.257 57.653 56.400 -0.007 0.000 0.800 263 E CB -0.215 29.477 29.700 -0.014 0.000 0.756 263 E HN 0.524 nan 8.360 nan 0.000 0.449 264 G N -1.000 107.788 108.800 -0.020 0.000 2.753 264 G HA2 0.159 4.119 3.960 -0.000 0.000 0.285 264 G HA3 0.159 4.119 3.960 -0.000 0.000 0.285 264 G C 0.556 175.449 174.900 -0.012 0.000 1.344 264 G CA 0.295 45.382 45.100 -0.021 0.000 1.050 264 G HN 0.142 nan 8.290 nan 0.000 0.532 265 T N -1.209 113.339 114.554 -0.011 0.000 2.995 265 T HA 0.094 4.444 4.350 -0.000 0.000 0.269 265 T C 1.251 175.949 174.700 -0.003 0.000 1.091 265 T CA 1.833 63.931 62.100 -0.004 0.000 1.128 265 T CB -0.521 68.345 68.868 -0.003 0.000 0.891 265 T HN 0.807 nan 8.240 nan 0.000 0.492 266 T N -2.128 112.420 114.554 -0.010 0.000 2.883 266 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 266 T C 0.348 175.042 174.700 -0.010 0.000 1.041 266 T CA -0.178 61.918 62.100 -0.005 0.000 1.007 266 T CB 1.364 70.229 68.868 -0.005 0.000 1.220 266 T HN 0.678 nan 8.240 nan 0.000 0.552 267 G N 0.284 109.087 108.800 0.005 0.000 2.692 267 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 267 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 267 G C -0.555 174.361 174.900 0.027 0.000 1.243 267 G CA -0.626 44.486 45.100 0.019 0.000 0.782 267 G HN 0.799 nan 8.290 nan 0.000 0.625 268 Q N 0.405 120.241 119.800 0.061 0.000 2.442 268 Q HA 0.297 4.637 4.340 -0.000 0.000 0.175 268 Q C 2.274 178.263 176.000 -0.018 0.000 1.096 268 Q CA 0.224 56.045 55.803 0.030 0.000 1.009 268 Q CB -0.016 28.759 28.738 0.062 0.000 2.678 268 Q HN 0.679 nan 8.270 nan 0.000 0.509 269 K N 0.024 120.374 120.400 -0.083 0.000 2.097 269 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 269 K C 0.406 176.879 176.600 -0.212 0.000 1.049 269 K CA 0.978 57.148 56.287 -0.195 0.000 0.933 269 K CB -0.038 32.290 32.500 -0.287 0.000 0.717 269 K HN 0.327 nan 8.250 nan 0.000 0.442 270 H N 0.418 119.518 119.070 0.050 0.000 2.552 270 H HA 0.092 4.648 4.556 -0.000 0.000 0.311 270 H C -0.451 174.962 175.328 0.142 0.000 1.071 270 H CA -0.794 55.327 56.048 0.121 0.000 1.307 270 H CB 0.962 30.843 29.762 0.198 0.000 1.416 270 H HN -0.150 nan 8.280 nan 0.000 0.464 271 V N 2.810 122.805 119.914 0.136 0.000 2.356 271 V HA 0.155 4.275 4.120 -0.000 0.000 0.244 271 V C -0.262 175.682 176.094 -0.251 0.000 1.120 271 V CA 0.243 62.516 62.300 -0.046 0.000 1.181 271 V CB -1.925 29.824 31.823 -0.125 0.000 1.244 271 V HN 0.344 nan 8.190 nan 0.000 0.487 272 F N 3.481 123.456 119.950 0.042 0.000 2.619 272 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 272 F C -2.368 173.444 175.800 0.020 0.000 1.097 272 F CA -2.274 55.743 58.000 0.029 0.000 0.953 272 F CB 2.438 41.457 39.000 0.032 0.000 1.287 272 F HN 0.251 nan 8.300 nan 0.000 0.446 273 P HA 0.254 nan 4.420 nan 0.000 0.271 273 P C -0.931 176.434 177.300 0.109 0.000 1.233 273 P CA -0.313 62.861 63.100 0.122 0.000 0.789 273 P CB 0.475 32.235 31.700 0.099 0.000 0.951 274 A N 2.027 124.883 122.820 0.061 0.000 2.425 274 A HA 0.155 4.475 4.320 -0.000 0.000 0.242 274 A C 0.670 178.270 177.584 0.025 0.000 1.077 274 A CA -0.049 52.010 52.037 0.037 0.000 0.781 274 A CB -0.764 18.241 19.000 0.009 0.000 1.020 274 A HN 0.741 nan 8.150 nan 0.000 0.494 275 N N -0.326 118.384 118.700 0.016 0.000 2.747 275 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 275 N C 0.191 175.702 175.510 0.002 0.000 1.107 275 N CA 1.855 54.908 53.050 0.005 0.000 0.707 275 N CB -1.032 37.452 38.487 -0.005 0.000 1.054 275 N HN 0.828 nan 8.380 nan 0.000 0.555 276 K N -0.383 120.016 120.400 -0.002 0.000 2.750 276 K HA 0.483 4.803 4.320 -0.000 0.000 0.272 276 K C 1.055 177.604 176.600 -0.085 0.000 0.975 276 K CA -0.045 56.223 56.287 -0.032 0.000 1.410 276 K CB -0.045 32.450 32.500 -0.009 0.000 3.286 276 K HN 0.032 nan 8.250 nan 0.000 1.039 277 G N 2.393 111.079 108.800 -0.190 0.000 3.064 277 G HA2 0.147 4.107 3.960 -0.000 0.000 0.286 277 G HA3 0.147 4.107 3.960 -0.000 0.000 0.286 277 G C -0.813 173.949 174.900 -0.230 0.000 0.834 277 G CA -0.045 44.903 45.100 -0.254 0.000 1.856 277 G HN 0.257 nan 8.290 nan 0.000 0.559 278 E N 0.492 120.637 120.200 -0.091 0.000 2.392 278 E HA 0.490 4.840 4.350 -0.000 0.000 0.264 278 E C 0.625 177.242 176.600 0.028 0.000 1.024 278 E CA 0.259 56.654 56.400 -0.009 0.000 0.903 278 E CB 1.331 31.044 29.700 0.021 0.000 0.963 278 E HN 0.386 nan 8.360 nan 0.000 0.432 279 G N 2.404 111.282 108.800 0.130 0.000 2.739 279 G HA2 0.250 4.210 3.960 -0.000 0.000 0.292 279 G HA3 0.250 4.210 3.960 -0.000 0.000 0.292 279 G C -0.812 174.254 174.900 0.277 0.000 1.444 279 G CA -0.896 44.380 45.100 0.294 0.000 1.144 279 G HN 0.512 nan 8.290 nan 0.000 0.550 280 N N 0.156 118.931 118.700 0.125 0.000 2.443 280 N HA 0.405 5.145 4.740 -0.000 0.000 0.294 280 N C 0.615 175.996 175.510 -0.214 0.000 1.289 280 N CA -0.355 52.665 53.050 -0.051 0.000 0.966 280 N CB 0.579 39.050 38.487 -0.026 0.000 1.122 280 N HN 0.593 nan 8.380 nan 0.000 0.569 281 V N -2.035 117.743 119.914 -0.227 0.000 2.763 281 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 281 V C 1.504 177.550 176.094 -0.081 0.000 1.059 281 V CA -0.030 62.134 62.300 -0.227 0.000 1.138 281 V CB -0.609 31.105 31.823 -0.181 0.000 0.940 281 V HN 1.068 nan 8.190 nan 0.000 0.489 282 K N 0.855 121.241 120.400 -0.024 0.000 3.536 282 K HA -0.273 4.047 4.320 -0.000 0.000 0.286 282 K C 0.105 176.785 176.600 0.135 0.000 0.958 282 K CA 1.851 58.180 56.287 0.070 0.000 1.166 282 K CB -1.613 30.905 32.500 0.031 0.000 1.492 282 K HN 0.874 nan 8.250 nan 0.000 0.428 283 V N 0.080 120.082 119.914 0.146 0.000 3.181 283 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 283 V C -0.913 175.282 176.094 0.168 0.000 1.214 283 V CA -0.437 61.953 62.300 0.150 0.000 1.053 283 V CB 2.069 33.975 31.823 0.138 0.000 1.069 283 V HN 0.482 nan 8.190 nan 0.000 0.441 284 A N 2.952 125.841 122.820 0.116 0.000 2.407 284 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 284 A C -0.092 177.545 177.584 0.089 0.000 1.082 284 A CA 0.101 52.192 52.037 0.089 0.000 0.785 284 A CB 0.216 19.234 19.000 0.030 0.000 1.020 284 A HN 0.772 nan 8.150 nan 0.000 0.489 285 K N 0.393 120.842 120.400 0.082 0.000 2.123 285 K HA 0.399 4.719 4.320 -0.000 0.000 0.248 285 K C -1.433 175.200 176.600 0.054 0.000 0.969 285 K CA -0.493 55.837 56.287 0.071 0.000 0.882 285 K CB 1.045 33.587 32.500 0.070 0.000 1.080 285 K HN 0.750 nan 8.250 nan 0.000 0.441 286 D N 1.059 121.495 120.400 0.061 0.000 2.408 286 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 286 D C -1.371 174.966 176.300 0.062 0.000 1.075 286 D CA -0.540 53.494 54.000 0.056 0.000 0.832 286 D CB 0.806 41.644 40.800 0.063 0.000 1.162 286 D HN 0.276 nan 8.370 nan 0.000 0.515 287 N N 2.755 121.486 118.700 0.051 0.000 2.527 287 N HA 0.316 5.056 4.740 -0.000 0.000 0.236 287 N C -1.205 174.339 175.510 0.057 0.000 0.999 287 N CA -0.382 52.700 53.050 0.053 0.000 0.935 287 N CB 1.380 39.889 38.487 0.035 0.000 1.132 287 N HN 0.215 nan 8.380 nan 0.000 0.511 288 V N 0.561 120.522 119.914 0.079 0.000 2.577 288 V HA 0.510 4.630 4.120 -0.000 0.000 0.303 288 V C 0.310 176.470 176.094 0.109 0.000 1.042 288 V CA -1.043 61.309 62.300 0.087 0.000 0.872 288 V CB 2.041 33.921 31.823 0.094 0.000 0.998 288 V HN 0.353 nan 8.190 nan 0.000 0.423 289 I N 4.357 124.992 120.570 0.108 0.000 2.696 289 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 289 I C 1.341 177.545 176.117 0.144 0.000 1.129 289 I CA 2.088 63.476 61.300 0.147 0.000 1.410 289 I CB 1.061 39.145 38.000 0.141 0.000 1.399 289 I HN 1.289 nan 8.210 nan 0.000 0.579 290 G N 5.673 114.564 108.800 0.151 0.000 2.176 290 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 290 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 290 G C -0.290 174.692 174.900 0.137 0.000 1.024 290 G CA 0.456 45.626 45.100 0.116 0.000 0.755 290 G HN 0.493 nan 8.290 nan 0.000 0.507 291 L N -1.750 119.567 121.223 0.157 0.000 2.693 291 L HA 0.886 5.226 4.340 -0.000 0.000 0.253 291 L C 0.701 177.725 176.870 0.256 0.000 1.155 291 L CA -1.198 53.767 54.840 0.208 0.000 1.026 291 L CB 0.266 42.446 42.059 0.202 0.000 1.817 291 L HN 0.047 nan 8.230 nan 0.000 0.556 292 F N 1.002 121.011 119.950 0.100 0.000 2.399 292 F HA 0.353 4.880 4.527 -0.000 0.000 0.342 292 F C 0.168 176.030 175.800 0.104 0.000 1.106 292 F CA -0.292 57.768 58.000 0.099 0.000 1.196 292 F CB 0.676 39.748 39.000 0.119 0.000 1.163 292 F HN 0.147 nan 8.300 nan 0.000 0.547 293 M N 6.326 125.737 119.600 -0.315 0.000 2.808 293 M HA 0.246 4.726 4.480 -0.000 0.000 0.225 293 M C -1.252 174.942 176.300 -0.177 0.000 1.103 293 M CA -0.139 55.056 55.300 -0.174 0.000 0.982 293 M CB 0.300 32.810 32.600 -0.150 0.000 1.314 293 M HN 0.619 nan 8.290 nan 0.000 0.505 294 H N -0.683 118.295 119.070 -0.153 0.000 2.960 294 H HA 0.563 5.119 4.556 0.000 0.000 0.323 294 H C -0.951 174.425 175.328 0.080 0.000 1.326 294 H CA -0.795 55.221 56.048 -0.054 0.000 1.124 294 H CB 1.425 31.159 29.762 -0.047 0.000 1.853 294 H HN 0.306 nan 8.280 nan 0.000 0.536 295 R N 0.715 120.748 120.500 -0.777 0.000 2.583 295 R HA 0.208 4.548 4.340 -0.000 0.000 0.274 295 R C -0.157 176.066 176.300 -0.128 0.000 0.998 295 R CA 0.342 56.172 56.100 -0.450 0.000 1.081 295 R CB 0.057 30.023 30.300 -0.556 0.000 0.940 295 R HN 0.508 nan 8.270 nan 0.000 0.413 296 S N 1.710 117.399 115.700 -0.018 0.000 2.568 296 S HA 0.290 4.760 4.470 -0.000 0.000 0.282 296 S C 0.231 174.898 174.600 0.113 0.000 1.338 296 S CA -0.293 57.960 58.200 0.088 0.000 1.045 296 S CB 0.947 64.198 63.200 0.086 0.000 0.873 296 S HN 0.702 nan 8.310 nan 0.000 0.516 297 A N 2.592 125.520 122.820 0.181 0.000 2.425 297 A HA 0.395 4.715 4.320 -0.000 0.000 0.242 297 A C 0.352 178.075 177.584 0.232 0.000 1.077 297 A CA -0.405 51.747 52.037 0.191 0.000 0.781 297 A CB 0.201 19.313 19.000 0.186 0.000 1.020 297 A HN 0.661 nan 8.150 nan 0.000 0.494 298 V N 1.514 121.547 119.914 0.199 0.000 2.881 298 V HA 0.556 4.676 4.120 -0.000 0.000 0.303 298 V C 0.899 177.157 176.094 0.274 0.000 1.070 298 V CA 1.269 63.706 62.300 0.228 0.000 1.074 298 V CB 0.736 32.650 31.823 0.153 0.000 1.012 298 V HN 2.384 nan 8.190 nan 0.000 0.482 299 G N 3.995 113.020 108.800 0.376 0.000 2.767 299 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 299 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 299 G C -0.284 174.554 174.900 -0.104 0.000 1.213 299 G CA -0.310 44.903 45.100 0.188 0.000 0.803 299 G HN 1.117 nan 8.290 nan 0.000 0.603 300 T N 0.999 115.270 114.554 -0.473 0.000 3.051 300 T HA 0.394 4.744 4.350 -0.000 0.000 0.356 300 T C 2.233 176.672 174.700 -0.434 0.000 1.204 300 T CA 0.213 61.766 62.100 -0.912 0.000 0.990 300 T CB 0.152 68.553 68.868 -0.779 0.000 1.628 300 T HN 1.023 nan 8.240 nan 0.000 0.550 301 V N 2.318 122.012 119.914 -0.368 0.000 2.252 301 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 301 V C 2.703 178.671 176.094 -0.210 0.000 1.056 301 V CA 2.429 64.582 62.300 -0.244 0.000 1.022 301 V CB -1.150 30.546 31.823 -0.213 0.000 0.641 301 V HN 0.842 nan 8.190 nan 0.000 0.445 302 K N 0.188 120.472 120.400 -0.193 0.000 2.103 302 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 302 K C 2.118 178.632 176.600 -0.144 0.000 1.048 302 K CA 1.931 58.121 56.287 -0.162 0.000 0.930 302 K CB -0.494 31.930 32.500 -0.127 0.000 0.716 302 K HN 0.387 nan 8.250 nan 0.000 0.444 303 L N 1.289 122.440 121.223 -0.121 0.000 2.162 303 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 303 L C 2.178 179.008 176.870 -0.066 0.000 1.086 303 L CA 1.142 55.938 54.840 -0.073 0.000 0.778 303 L CB -0.348 41.693 42.059 -0.030 0.000 0.928 303 L HN 0.094 nan 8.230 nan 0.000 0.446 304 R N -0.284 120.167 120.500 -0.082 0.000 2.104 304 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 304 R C -0.236 175.995 176.300 -0.116 0.000 1.150 304 R CA 1.290 57.362 56.100 -0.046 0.000 0.900 304 R CB -0.326 29.952 30.300 -0.036 0.000 0.804 304 R HN 0.284 nan 8.270 nan 0.000 0.448 305 D N -0.304 119.966 120.400 -0.216 0.000 2.481 305 D HA 0.356 4.996 4.640 -0.000 0.000 0.244 305 D C -1.286 174.792 176.300 -0.370 0.000 1.057 305 D CA -0.505 53.255 54.000 -0.401 0.000 0.848 305 D CB 2.323 42.818 40.800 -0.508 0.000 1.388 305 D HN -0.051 nan 8.370 nan 0.000 0.475 306 L N 0.820 121.792 121.223 -0.419 0.000 2.365 306 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 306 L C -1.142 175.513 176.870 -0.358 0.000 1.000 306 L CA -0.608 54.007 54.840 -0.375 0.000 0.819 306 L CB 1.857 43.674 42.059 -0.404 0.000 1.284 306 L HN 0.505 nan 8.230 nan 0.000 0.418 307 A N 6.188 128.813 122.820 -0.324 0.000 2.508 307 A HA 0.545 4.865 4.320 -0.000 0.000 0.336 307 A C -0.758 176.735 177.584 -0.152 0.000 1.360 307 A CA -0.641 51.249 52.037 -0.244 0.000 0.841 307 A CB 0.143 18.899 19.000 -0.407 0.000 1.136 307 A HN 0.606 nan 8.150 nan 0.000 0.489 308 L N 0.961 122.124 121.223 -0.099 0.000 2.397 308 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 308 L C -0.136 176.719 176.870 -0.026 0.000 1.148 308 L CA 0.064 54.874 54.840 -0.050 0.000 0.825 308 L CB 0.087 42.124 42.059 -0.036 0.000 1.117 308 L HN 0.799 nan 8.230 nan 0.000 0.456 309 E N 2.532 122.706 120.200 -0.042 0.000 2.281 309 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 309 E C 0.051 176.459 176.600 -0.320 0.000 0.893 309 E CA -0.785 55.559 56.400 -0.094 0.000 0.798 309 E CB 2.126 31.846 29.700 0.033 0.000 1.245 309 E HN 0.721 nan 8.360 nan 0.000 0.410 310 R N 2.892 123.065 120.500 -0.544 0.000 2.062 310 R HA 0.210 4.550 4.340 -0.000 0.000 0.226 310 R C 0.203 176.272 176.300 -0.386 0.000 1.125 310 R CA 1.609 57.123 56.100 -0.977 0.000 0.966 310 R CB 0.197 30.032 30.300 -0.774 0.000 0.861 310 R HN 0.631 nan 8.270 nan 0.000 0.433 311 A N -0.511 122.178 122.820 -0.218 0.000 2.806 311 A HA 0.530 4.850 4.320 -0.000 0.000 0.310 311 A C -1.358 176.169 177.584 -0.094 0.000 1.169 311 A CA -0.896 51.077 52.037 -0.106 0.000 0.621 311 A CB 0.676 19.633 19.000 -0.071 0.000 1.412 311 A HN 0.363 nan 8.150 nan 0.000 0.576 312 R N -0.214 120.241 120.500 -0.075 0.000 3.076 312 R HA 0.718 5.058 4.340 -0.000 0.000 0.239 312 R C 0.045 176.309 176.300 -0.060 0.000 1.392 312 R CA -0.780 55.271 56.100 -0.083 0.000 1.044 312 R CB 0.205 30.443 30.300 -0.104 0.000 1.389 312 R HN 0.674 nan 8.270 nan 0.000 0.498 313 R N 0.700 121.165 120.500 -0.058 0.000 2.513 313 R HA 0.130 4.470 4.340 -0.000 0.000 0.333 313 R C -1.053 175.235 176.300 -0.020 0.000 0.925 313 R CA 0.662 56.739 56.100 -0.038 0.000 1.072 313 R CB -0.352 29.926 30.300 -0.037 0.000 0.914 313 R HN 0.657 nan 8.270 nan 0.000 0.408 314 A N 4.859 127.675 122.820 -0.006 0.000 2.292 314 A HA 0.247 4.567 4.320 -0.000 0.000 0.319 314 A C -0.403 177.210 177.584 0.048 0.000 1.206 314 A CA -0.900 51.148 52.037 0.019 0.000 0.835 314 A CB 0.539 19.552 19.000 0.022 0.000 1.164 314 A HN 0.931 nan 8.150 nan 0.000 0.505 315 N N 0.559 119.292 118.700 0.056 0.000 2.499 315 N HA 0.545 5.285 4.740 -0.000 0.000 0.281 315 N C -1.092 174.509 175.510 0.151 0.000 1.098 315 N CA -0.229 52.865 53.050 0.073 0.000 0.979 315 N CB 1.038 39.541 38.487 0.026 0.000 1.121 315 N HN 0.432 nan 8.380 nan 0.000 0.466 316 F N 0.860 120.802 119.950 -0.014 0.000 2.557 316 F HA 0.337 4.864 4.527 -0.000 0.000 0.316 316 F C -0.965 174.828 175.800 -0.010 0.000 1.141 316 F CA -0.637 57.357 58.000 -0.010 0.000 0.922 316 F CB 2.050 41.046 39.000 -0.007 0.000 1.194 316 F HN 0.579 nan 8.300 nan 0.000 0.443 317 Q N 4.720 124.167 119.800 -0.587 0.000 2.331 317 Q HA 0.765 5.105 4.340 -0.000 0.000 0.267 317 Q C -1.602 174.045 176.000 -0.589 0.000 1.006 317 Q CA -0.915 54.647 55.803 -0.403 0.000 0.818 317 Q CB 1.848 30.437 28.738 -0.249 0.000 1.276 317 Q HN 0.815 nan 8.270 nan 0.000 0.450 318 A N 4.020 126.689 122.820 -0.252 0.000 2.293 318 A HA 0.285 4.605 4.320 -0.000 0.000 0.312 318 A C -0.301 177.266 177.584 -0.029 0.000 1.309 318 A CA -0.583 51.389 52.037 -0.108 0.000 0.839 318 A CB 0.606 19.699 19.000 0.155 0.000 1.155 318 A HN 0.858 nan 8.150 nan 0.000 0.501 319 D N 0.799 121.176 120.400 -0.038 0.000 2.269 319 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 319 D C 0.694 177.039 176.300 0.076 0.000 0.963 319 D CA 1.216 55.224 54.000 0.014 0.000 0.864 319 D CB 0.320 41.122 40.800 0.003 0.000 0.936 319 D HN 0.614 nan 8.370 nan 0.000 0.505 320 Q N 1.073 120.914 119.800 0.068 0.000 2.681 320 Q HA 0.357 4.697 4.340 -0.000 0.000 0.222 320 Q C -1.029 175.026 176.000 0.092 0.000 1.258 320 Q CA -0.003 55.851 55.803 0.084 0.000 1.014 320 Q CB -0.564 28.200 28.738 0.043 0.000 1.384 320 Q HN 0.112 nan 8.270 nan 0.000 0.570 321 I N 1.862 122.510 120.570 0.131 0.000 2.785 321 I HA 0.252 4.422 4.170 -0.000 0.000 0.302 321 I C 0.852 177.084 176.117 0.191 0.000 1.069 321 I CA -0.992 60.382 61.300 0.124 0.000 1.045 321 I CB 1.500 39.566 38.000 0.110 0.000 1.236 321 I HN 0.312 nan 8.210 nan 0.000 0.429 322 I N 3.697 124.358 120.570 0.151 0.000 2.300 322 I HA -0.306 3.864 4.170 -0.000 0.000 0.252 322 I C 2.028 178.313 176.117 0.279 0.000 1.119 322 I CA 2.342 63.764 61.300 0.203 0.000 1.384 322 I CB 0.077 38.144 38.000 0.111 0.000 1.062 322 I HN 0.750 nan 8.210 nan 0.000 0.426 323 A N -1.645 121.275 122.820 0.167 0.000 2.252 323 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 323 A C 2.005 179.626 177.584 0.061 0.000 1.188 323 A CA 0.206 52.294 52.037 0.086 0.000 0.863 323 A CB -0.142 18.890 19.000 0.054 0.000 0.893 323 A HN 0.246 nan 8.150 nan 0.000 0.495 324 K N -0.795 119.682 120.400 0.129 0.000 2.262 324 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 324 K C 1.568 178.228 176.600 0.099 0.000 1.049 324 K CA 1.221 57.578 56.287 0.117 0.000 0.979 324 K CB -0.445 32.128 32.500 0.121 0.000 0.773 324 K HN 0.728 nan 8.250 nan 0.000 0.474 325 Y N -1.035 119.285 120.300 0.032 0.000 2.200 325 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 325 Y C 1.881 177.793 175.900 0.020 0.000 1.137 325 Y CA 1.006 59.119 58.100 0.022 0.000 1.163 325 Y CB -0.764 37.707 38.460 0.018 0.000 0.988 325 Y HN -0.072 nan 8.280 nan 0.000 0.518 326 A N 1.012 123.288 122.820 -0.908 0.000 1.898 326 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 326 A C 2.219 179.635 177.584 -0.280 0.000 1.183 326 A CA 1.610 53.227 52.037 -0.698 0.000 0.622 326 A CB -0.704 17.812 19.000 -0.808 0.000 0.824 326 A HN 0.579 nan 8.150 nan 0.000 0.444 327 M N -1.482 118.002 119.600 -0.194 0.000 2.349 327 M HA 0.124 4.604 4.480 -0.000 0.000 0.266 327 M C 1.495 177.789 176.300 -0.010 0.000 1.076 327 M CA 0.973 56.223 55.300 -0.083 0.000 1.126 327 M CB 0.025 32.586 32.600 -0.065 0.000 1.392 327 M HN 0.615 nan 8.290 nan 0.000 0.440 328 G N -0.082 108.719 108.800 0.002 0.000 2.153 328 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 328 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 328 G C 0.230 175.172 174.900 0.071 0.000 0.994 328 G CA 0.163 45.282 45.100 0.032 0.000 0.698 328 G HN 0.693 nan 8.290 nan 0.000 0.521 329 H N 1.065 120.121 119.070 -0.023 0.000 3.001 329 H HA 0.369 4.925 4.556 -0.000 0.000 0.248 329 H C 1.601 176.926 175.328 -0.005 0.000 1.663 329 H CA 0.252 56.291 56.048 -0.015 0.000 1.258 329 H CB -0.621 29.131 29.762 -0.016 0.000 1.547 329 H HN 0.461 nan 8.280 nan 0.000 0.557 330 G N 0.219 108.989 108.800 -0.051 0.000 2.287 330 G HA2 0.064 4.024 3.960 -0.000 0.000 0.235 330 G HA3 0.064 4.024 3.960 -0.000 0.000 0.235 330 G C 0.423 175.262 174.900 -0.102 0.000 1.258 330 G CA -0.012 45.052 45.100 -0.059 0.000 0.884 330 G HN 0.512 nan 8.290 nan 0.000 0.518 331 G N 1.073 109.843 108.800 -0.049 0.000 2.428 331 G HA2 0.475 4.436 3.960 -0.000 0.000 0.320 331 G HA3 0.475 4.436 3.960 -0.000 0.000 0.320 331 G C -0.553 174.332 174.900 -0.024 0.000 1.098 331 G CA -0.554 44.525 45.100 -0.035 0.000 0.984 331 G HN 0.672 nan 8.290 nan 0.000 0.444 332 L N 3.002 124.201 121.223 -0.040 0.000 2.257 332 L HA 0.625 4.965 4.340 -0.000 0.000 0.290 332 L C 0.302 177.179 176.870 0.011 0.000 1.044 332 L CA -0.750 54.074 54.840 -0.026 0.000 0.810 332 L CB 0.875 42.905 42.059 -0.049 0.000 1.193 332 L HN 0.484 nan 8.230 nan 0.000 0.425 333 R N 6.285 126.819 120.500 0.056 0.000 2.360 333 R HA 0.581 4.921 4.340 -0.000 0.000 0.318 333 R C -2.612 173.724 176.300 0.061 0.000 0.950 333 R CA -1.910 54.226 56.100 0.060 0.000 0.837 333 R CB 1.531 31.878 30.300 0.078 0.000 1.165 333 R HN 0.414 nan 8.270 nan 0.000 0.458 334 P HA 0.076 nan 4.420 nan 0.000 0.271 334 P C -1.410 175.898 177.300 0.014 0.000 1.220 334 P CA 0.052 63.164 63.100 0.019 0.000 0.768 334 P CB 0.815 32.517 31.700 0.004 0.000 0.848 335 E N 1.598 121.803 120.200 0.008 0.000 2.316 335 E HA 0.509 4.859 4.350 -0.000 0.000 0.254 335 E C -0.716 175.872 176.600 -0.021 0.000 0.902 335 E CA -0.828 55.568 56.400 -0.007 0.000 0.801 335 E CB 1.548 31.243 29.700 -0.008 0.000 1.270 335 E HN 0.380 nan 8.360 nan 0.000 0.414 336 A N 2.557 125.359 122.820 -0.030 0.000 2.425 336 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 336 A C -0.126 177.431 177.584 -0.047 0.000 1.084 336 A CA 0.122 52.134 52.037 -0.041 0.000 0.781 336 A CB 0.561 19.534 19.000 -0.044 0.000 1.019 336 A HN 0.618 nan 8.150 nan 0.000 0.490 337 A N 0.848 123.634 122.820 -0.057 0.000 2.527 337 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 337 A C 0.294 177.831 177.584 -0.079 0.000 1.117 337 A CA -0.054 51.941 52.037 -0.069 0.000 0.723 337 A CB 0.978 19.932 19.000 -0.077 0.000 1.313 337 A HN 2.856 nan 8.150 nan 0.000 0.411 338 G N -1.016 107.729 108.800 -0.092 0.000 3.153 338 G HA2 0.491 4.451 3.960 -0.000 0.000 0.686 338 G HA3 0.491 4.451 3.960 -0.000 0.000 0.686 338 G C -0.065 174.819 174.900 -0.027 0.000 0.995 338 G CA -0.022 45.031 45.100 -0.079 0.000 0.783 338 G HN 2.294 nan 8.290 nan 0.000 0.551 339 A N 1.234 124.048 122.820 -0.010 0.000 2.352 339 A HA 1.030 5.350 4.320 -0.000 0.000 0.299 339 A C 0.212 177.832 177.584 0.060 0.000 1.160 339 A CA -0.065 52.000 52.037 0.046 0.000 0.933 339 A CB 2.134 21.164 19.000 0.051 0.000 1.387 339 A HN 2.392 nan 8.150 nan 0.000 0.487 340 V N 0.084 120.064 119.914 0.111 0.000 2.686 340 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 340 V C -1.280 174.722 176.094 -0.154 0.000 1.065 340 V CA -0.448 61.846 62.300 -0.011 0.000 0.894 340 V CB 1.816 33.676 31.823 0.063 0.000 1.004 340 V HN 0.824 nan 8.190 nan 0.000 0.424 341 V N 6.357 126.058 119.914 -0.355 0.000 2.581 341 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 341 V C -0.851 174.900 176.094 -0.572 0.000 1.041 341 V CA -0.536 61.538 62.300 -0.376 0.000 0.907 341 V CB 1.684 33.349 31.823 -0.264 0.000 0.994 341 V HN 0.744 nan 8.190 nan 0.000 0.442 342 F N 2.521 122.262 119.950 -0.348 0.000 2.359 342 F HA 0.573 5.100 4.527 0.000 0.000 0.370 342 F C 0.433 176.125 175.800 -0.181 0.000 1.077 342 F CA -0.752 57.099 58.000 -0.247 0.000 1.136 342 F CB 1.159 39.998 39.000 -0.268 0.000 1.387 342 F HN 0.331 nan 8.300 nan 0.000 0.468 343 K N 1.574 121.940 120.400 -0.058 0.000 2.138 343 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 343 K C -0.531 176.063 176.600 -0.009 0.000 1.015 343 K CA -0.380 55.880 56.287 -0.045 0.000 0.917 343 K CB 1.011 33.450 32.500 -0.101 0.000 1.021 343 K HN 0.362 nan 8.250 nan 0.000 0.485 344 V N -1.991 117.917 119.914 -0.009 0.000 2.876 344 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 344 V C -0.473 175.610 176.094 -0.018 0.000 1.085 344 V CA -0.957 61.328 62.300 -0.024 0.000 0.945 344 V CB 1.411 33.193 31.823 -0.069 0.000 1.017 344 V HN 0.927 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.189 120.200 -0.018 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 345 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440