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_A 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 0.000 176.895 176.870 0.042 0.000 1.165 100 L CA 0.000 54.876 54.840 0.059 0.000 0.813 100 L CB 0.000 42.104 42.059 0.074 0.000 0.961 101 T N 3.007 117.585 114.554 0.041 0.000 2.892 101 T HA 0.939 5.289 4.350 -0.000 0.000 0.311 101 T C -0.429 174.289 174.700 0.029 0.000 1.033 101 T CA 0.200 62.317 62.100 0.028 0.000 0.991 101 T CB 1.243 70.125 68.868 0.023 0.000 0.981 101 T HN 0.909 nan 8.240 nan 0.000 0.457 102 A N 2.453 125.289 122.820 0.026 0.000 2.588 102 A HA 0.724 5.044 4.320 -0.000 0.000 0.309 102 A C -1.580 176.015 177.584 0.019 0.000 1.173 102 A CA -0.862 51.189 52.037 0.025 0.000 0.631 102 A CB 0.636 19.657 19.000 0.035 0.000 1.364 102 A HN 0.525 nan 8.150 nan 0.000 0.526 103 D N 0.862 121.274 120.400 0.020 0.000 2.389 103 D HA 0.337 4.977 4.640 -0.000 0.000 0.247 103 D C 0.131 176.447 176.300 0.027 0.000 1.128 103 D CA 0.317 54.328 54.000 0.018 0.000 0.884 103 D CB 1.194 42.003 40.800 0.016 0.000 1.194 103 D HN 0.247 nan 8.370 nan 0.000 0.441 104 V N 5.182 125.110 119.914 0.023 0.000 2.180 104 V HA -0.007 4.113 4.120 -0.000 0.000 0.238 104 V C 1.574 177.710 176.094 0.070 0.000 1.337 104 V CA 0.244 62.568 62.300 0.040 0.000 1.338 104 V CB -0.756 31.073 31.823 0.010 0.000 1.431 104 V HN 0.434 nan 8.190 nan 0.000 0.498 105 L N 2.077 123.339 121.223 0.066 0.000 2.253 105 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 105 L C 2.121 179.029 176.870 0.063 0.000 1.078 105 L CA 0.556 55.430 54.840 0.057 0.000 0.805 105 L CB -0.097 41.988 42.059 0.045 0.000 0.963 105 L HN 0.376 nan 8.230 nan 0.000 0.459 106 I N -0.588 120.030 120.570 0.081 0.000 2.286 106 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 106 I C 2.490 178.641 176.117 0.056 0.000 1.104 106 I CA 1.676 63.018 61.300 0.069 0.000 1.397 106 I CB -0.743 37.312 38.000 0.091 0.000 1.072 106 I HN 0.261 nan 8.210 nan 0.000 0.417 107 Y N 2.288 122.571 120.300 -0.028 0.000 2.224 107 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 107 Y C 2.224 178.094 175.900 -0.050 0.000 1.146 107 Y CA 1.731 59.802 58.100 -0.049 0.000 1.182 107 Y CB -0.134 38.302 38.460 -0.041 0.000 0.983 107 Y HN 0.214 nan 8.280 nan 0.000 0.524 108 D N 0.273 120.711 120.400 0.064 0.000 2.097 108 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 108 D C 2.156 178.397 176.300 -0.098 0.000 0.989 108 D CA 1.830 55.825 54.000 -0.008 0.000 0.827 108 D CB -0.390 40.429 40.800 0.032 0.000 0.966 108 D HN 0.505 nan 8.370 nan 0.000 0.456 109 I N 0.457 120.977 120.570 -0.084 0.000 2.876 109 I HA -0.076 4.094 4.170 -0.000 0.000 0.264 109 I C 0.791 176.812 176.117 -0.160 0.000 1.204 109 I CA 0.163 61.402 61.300 -0.102 0.000 1.485 109 I CB 0.331 38.293 38.000 -0.063 0.000 1.103 109 I HN -0.115 nan 8.210 nan 0.000 0.446 110 E N 1.741 121.816 120.200 -0.207 0.000 2.414 110 E HA -0.127 4.223 4.350 -0.000 0.000 0.263 110 E C -0.323 176.081 176.600 -0.328 0.000 1.000 110 E CA -0.192 56.044 56.400 -0.273 0.000 0.914 110 E CB 0.425 29.939 29.700 -0.310 0.000 0.948 110 E HN 0.125 nan 8.360 nan 0.000 0.444 111 D N 2.296 122.531 120.400 -0.276 0.000 2.389 111 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 111 D C -1.273 174.865 176.300 -0.271 0.000 1.128 111 D CA -0.010 53.843 54.000 -0.245 0.000 0.884 111 D CB 1.026 41.705 40.800 -0.203 0.000 1.194 111 D HN 0.442 nan 8.370 nan 0.000 0.441 112 A N 4.161 126.844 122.820 -0.229 0.000 2.330 112 A HA 0.711 5.031 4.320 -0.000 0.000 0.327 112 A C -0.659 176.859 177.584 -0.109 0.000 1.155 112 A CA -0.711 51.212 52.037 -0.190 0.000 0.803 112 A CB 1.022 19.912 19.000 -0.183 0.000 1.208 112 A HN 0.548 nan 8.150 nan 0.000 0.477 113 M N 2.481 122.038 119.600 -0.071 0.000 2.386 113 M HA 0.313 4.793 4.480 -0.000 0.000 0.293 113 M C -0.368 175.967 176.300 0.058 0.000 1.120 113 M CA -0.590 54.710 55.300 -0.001 0.000 0.909 113 M CB 2.041 34.647 32.600 0.010 0.000 1.661 113 M HN 0.855 nan 8.290 nan 0.000 0.452 114 N N 0.749 119.489 118.700 0.067 0.000 2.219 114 N HA 0.155 4.895 4.740 -0.000 0.000 0.238 114 N C 0.077 175.739 175.510 0.253 0.000 1.061 114 N CA 0.508 53.667 53.050 0.182 0.000 1.162 114 N CB -0.228 38.305 38.487 0.077 0.000 1.518 114 N HN 0.815 nan 8.380 nan 0.000 0.609 115 H N -0.804 118.314 119.070 0.080 0.000 3.100 115 H HA -0.210 4.346 4.556 -0.000 0.000 0.271 115 H C -0.768 174.591 175.328 0.052 0.000 1.116 115 H CA 1.025 57.093 56.048 0.034 0.000 1.177 115 H CB -2.043 27.755 29.762 0.060 0.000 1.294 115 H HN 0.460 nan 8.280 nan 0.000 0.334 116 Y N -0.601 119.757 120.300 0.096 0.000 2.359 116 Y HA 0.368 4.918 4.550 -0.000 0.000 0.334 116 Y C 0.983 176.920 175.900 0.061 0.000 1.058 116 Y CA -0.626 57.519 58.100 0.075 0.000 1.244 116 Y CB 0.923 39.410 38.460 0.045 0.000 1.187 116 Y HN 0.056 nan 8.280 nan 0.000 0.510 117 D N 3.092 123.566 120.400 0.123 0.000 2.320 117 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 117 D C 1.464 177.861 176.300 0.162 0.000 0.978 117 D CA 1.915 55.957 54.000 0.071 0.000 0.905 117 D CB 0.157 40.993 40.800 0.061 0.000 1.051 117 D HN 0.448 nan 8.370 nan 0.000 0.471 118 V N -2.891 117.136 119.914 0.188 0.000 3.013 118 V HA 0.527 4.647 4.120 -0.000 0.000 0.238 118 V C 0.775 176.997 176.094 0.213 0.000 1.161 118 V CA -0.123 62.292 62.300 0.191 0.000 1.170 118 V CB 0.064 31.973 31.823 0.142 0.000 0.917 118 V HN -0.045 nan 8.190 nan 0.000 0.478 119 R N 0.056 120.696 120.500 0.234 0.000 2.781 119 R HA 0.588 4.928 4.340 -0.000 0.000 0.269 119 R C -0.712 175.706 176.300 0.197 0.000 1.025 119 R CA -0.231 55.969 56.100 0.167 0.000 0.914 119 R CB 1.645 31.993 30.300 0.079 0.000 1.236 119 R HN 0.308 nan 8.270 nan 0.000 0.465 120 S N 0.708 116.478 115.700 0.117 0.000 2.585 120 S HA 0.200 4.670 4.470 -0.000 0.000 0.273 120 S C -0.585 174.110 174.600 0.158 0.000 1.339 120 S CA -0.082 58.218 58.200 0.166 0.000 1.028 120 S CB 0.465 63.741 63.200 0.126 0.000 0.906 120 S HN 0.283 nan 8.310 nan 0.000 0.528 121 E N 2.446 122.751 120.200 0.174 0.000 2.263 121 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 121 E C -1.561 175.098 176.600 0.098 0.000 0.884 121 E CA -0.439 56.033 56.400 0.120 0.000 0.766 121 E CB 1.761 31.501 29.700 0.068 0.000 1.196 121 E HN 0.692 nan 8.360 nan 0.000 0.416 122 Y N -1.153 119.118 120.300 -0.049 0.000 2.553 122 Y HA 0.733 5.283 4.550 -0.000 0.000 0.347 122 Y C -0.625 175.240 175.900 -0.059 0.000 1.019 122 Y CA -1.071 56.983 58.100 -0.077 0.000 1.032 122 Y CB 1.457 39.884 38.460 -0.056 0.000 1.284 122 Y HN 0.222 nan 8.280 nan 0.000 0.466 123 T N 0.351 114.873 114.554 -0.054 0.000 2.812 123 T HA 0.760 5.110 4.350 -0.000 0.000 0.282 123 T C -0.605 174.098 174.700 0.005 0.000 0.990 123 T CA -0.419 61.613 62.100 -0.113 0.000 0.960 123 T CB 1.049 69.866 68.868 -0.085 0.000 0.948 123 T HN 1.134 nan 8.240 nan 0.000 0.438 124 S N 2.329 118.017 115.700 -0.019 0.000 2.632 124 S HA 0.676 5.146 4.470 -0.000 0.000 0.289 124 S C -0.716 173.882 174.600 -0.003 0.000 1.115 124 S CA -1.185 57.037 58.200 0.037 0.000 0.889 124 S CB 1.564 64.835 63.200 0.120 0.000 1.116 124 S HN 1.038 nan 8.310 nan 0.000 0.486 125 Q N 0.575 120.378 119.800 0.006 0.000 2.230 125 Q HA 0.727 5.067 4.340 -0.000 0.000 0.248 125 Q C -1.340 174.657 176.000 -0.004 0.000 0.915 125 Q CA -0.928 54.873 55.803 -0.004 0.000 0.900 125 Q CB 0.686 29.424 28.738 0.000 0.000 1.229 125 Q HN 0.591 nan 8.270 nan 0.000 0.439 126 L N 1.453 122.670 121.223 -0.010 0.000 2.346 126 L HA 0.815 5.155 4.340 -0.000 0.000 0.274 126 L C 0.573 177.441 176.870 -0.003 0.000 1.007 126 L CA 0.096 54.929 54.840 -0.011 0.000 0.818 126 L CB 1.673 43.720 42.059 -0.020 0.000 1.284 126 L HN 1.052 nan 8.230 nan 0.000 0.424 127 G N 1.347 110.148 108.800 0.003 0.000 2.698 127 G HA2 0.041 4.001 3.960 -0.000 0.000 0.233 127 G HA3 0.041 4.001 3.960 -0.000 0.000 0.233 127 G C -0.955 173.954 174.900 0.014 0.000 1.352 127 G CA 0.001 45.108 45.100 0.012 0.000 0.879 127 G HN 0.988 nan 8.290 nan 0.000 0.567 128 E N -1.448 118.762 120.200 0.017 0.000 2.372 128 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 128 E C -1.097 175.511 176.600 0.014 0.000 0.946 128 E CA -0.363 56.047 56.400 0.016 0.000 0.769 128 E CB 1.406 31.118 29.700 0.020 0.000 1.230 128 E HN 1.046 nan 8.360 nan 0.000 0.442 129 S N 1.932 117.639 115.700 0.012 0.000 2.457 129 S HA 0.637 5.107 4.470 -0.000 0.000 0.289 129 S C -0.867 173.740 174.600 0.011 0.000 1.163 129 S CA -0.570 57.636 58.200 0.010 0.000 1.078 129 S CB 0.072 63.277 63.200 0.008 0.000 0.987 129 S HN 0.427 nan 8.310 nan 0.000 0.482 130 L N 4.182 125.412 121.223 0.011 0.000 2.445 130 L HA 0.902 5.242 4.340 -0.000 0.000 0.262 130 L C -0.839 176.037 176.870 0.010 0.000 0.974 130 L CA -0.026 54.821 54.840 0.011 0.000 0.822 130 L CB 1.956 44.023 42.059 0.014 0.000 1.339 130 L HN 0.805 nan 8.230 nan 0.000 0.409 131 A N 4.420 127.245 122.820 0.009 0.000 2.587 131 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 131 A C -1.098 176.491 177.584 0.008 0.000 1.087 131 A CA -0.621 51.420 52.037 0.008 0.000 0.692 131 A CB 1.849 20.853 19.000 0.007 0.000 1.291 131 A HN 0.790 nan 8.150 nan 0.000 0.407 132 M N 0.252 119.856 119.600 0.007 0.000 2.705 132 M HA 0.956 5.436 4.480 -0.000 0.000 0.311 132 M C -0.338 175.965 176.300 0.006 0.000 1.214 132 M CA -0.603 54.701 55.300 0.006 0.000 0.920 132 M CB 2.131 34.735 32.600 0.007 0.000 1.687 132 M HN 1.656 nan 8.290 nan 0.000 0.481 133 A N 0.519 123.342 122.820 0.005 0.000 2.586 133 A HA 0.966 5.286 4.320 -0.000 0.000 0.290 133 A C -1.780 175.806 177.584 0.004 0.000 1.086 133 A CA -0.277 51.763 52.037 0.005 0.000 0.665 133 A CB 1.055 20.058 19.000 0.004 0.000 1.279 133 A HN 1.483 nan 8.150 nan 0.000 0.423 134 A N -0.166 122.656 122.820 0.004 0.000 2.524 134 A HA 0.797 5.117 4.320 -0.000 0.000 0.286 134 A C -1.585 176.001 177.584 0.003 0.000 1.203 134 A CA -0.541 51.499 52.037 0.004 0.000 0.736 134 A CB 0.819 19.821 19.000 0.004 0.000 1.322 134 A HN 0.681 nan 8.150 nan 0.000 0.424 135 D N -0.038 120.364 120.400 0.003 0.000 2.304 135 D HA 0.546 5.186 4.640 -0.000 0.000 0.250 135 D C 0.715 177.016 176.300 0.003 0.000 1.107 135 D CA 1.803 55.805 54.000 0.003 0.000 0.885 135 D CB 1.190 41.991 40.800 0.003 0.000 1.192 135 D HN 1.309 nan 8.370 nan 0.000 0.436 136 G N 0.573 109.375 108.800 0.002 0.000 2.384 136 G HA2 0.473 4.433 3.960 -0.000 0.000 0.204 136 G HA3 0.473 4.433 3.960 -0.000 0.000 0.204 136 G C -1.439 173.463 174.900 0.002 0.000 1.237 136 G CA -0.197 44.904 45.100 0.002 0.000 1.060 136 G HN 0.970 nan 8.290 nan 0.000 0.514 137 A N -1.877 120.944 122.820 0.002 0.000 2.532 137 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 137 A C -0.542 177.043 177.584 0.002 0.000 1.058 137 A CA 0.507 52.545 52.037 0.002 0.000 0.729 137 A CB 1.512 20.514 19.000 0.002 0.000 1.285 137 A HN 2.210 nan 8.150 nan 0.000 0.396 138 V N 2.996 122.912 119.914 0.002 0.000 3.109 138 V HA 0.716 4.836 4.120 -0.000 0.000 0.317 138 V C -0.796 175.299 176.094 0.002 0.000 1.074 138 V CA -0.731 61.571 62.300 0.002 0.000 1.033 138 V CB 1.497 33.321 31.823 0.002 0.000 1.111 138 V HN 0.780 nan 8.190 nan 0.000 0.458 139 L N 2.596 123.820 121.223 0.003 0.000 2.333 139 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 139 L C 0.314 177.185 176.870 0.003 0.000 1.010 139 L CA -0.590 54.252 54.840 0.003 0.000 0.818 139 L CB 1.093 43.154 42.059 0.003 0.000 1.306 139 L HN 0.738 nan 8.230 nan 0.000 0.430 140 A N 1.982 124.804 122.820 0.003 0.000 2.807 140 A HA 0.427 4.747 4.320 -0.000 0.000 0.307 140 A C 0.122 177.708 177.584 0.004 0.000 1.532 140 A CA -0.288 51.752 52.037 0.004 0.000 1.215 140 A CB -0.622 18.381 19.000 0.004 0.000 1.127 140 A HN 0.717 nan 8.150 nan 0.000 0.543 141 E N 1.197 121.399 120.200 0.004 0.000 2.129 141 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 141 E C -1.324 175.279 176.600 0.004 0.000 0.900 141 E CA -0.442 55.961 56.400 0.004 0.000 0.755 141 E CB 2.045 31.747 29.700 0.004 0.000 1.117 141 E HN 0.574 nan 8.360 nan 0.000 0.410 142 I N 2.569 123.142 120.570 0.005 0.000 2.465 142 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 142 I C -1.410 174.710 176.117 0.006 0.000 1.014 142 I CA -0.479 60.824 61.300 0.005 0.000 1.093 142 I CB 1.518 39.522 38.000 0.005 0.000 1.267 142 I HN 0.591 nan 8.210 nan 0.000 0.431 143 A N 4.561 127.384 122.820 0.005 0.000 2.539 143 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 143 A C -0.598 176.989 177.584 0.005 0.000 1.073 143 A CA -0.060 51.980 52.037 0.006 0.000 0.700 143 A CB 1.336 20.340 19.000 0.005 0.000 1.296 143 A HN 0.902 nan 8.150 nan 0.000 0.405 144 G N -0.396 108.407 108.800 0.006 0.000 3.209 144 G HA2 0.670 4.630 3.960 -0.000 0.000 0.236 144 G HA3 0.670 4.630 3.960 -0.000 0.000 0.236 144 G C -0.880 174.022 174.900 0.004 0.000 1.329 144 G CA -0.740 44.363 45.100 0.005 0.000 1.015 144 G HN 0.715 nan 8.290 nan 0.000 0.571 145 L N -1.267 119.958 121.223 0.004 0.000 2.279 145 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 145 L C -0.570 176.301 176.870 0.002 0.000 1.019 145 L CA -0.886 53.956 54.840 0.002 0.000 0.823 145 L CB 2.420 44.479 42.059 -0.000 0.000 1.358 145 L HN 0.422 nan 8.230 nan 0.000 0.432 146 C N 0.662 119.963 119.300 0.001 0.000 2.365 146 C HA 0.437 4.897 4.460 -0.000 0.000 0.351 146 C C 0.246 175.234 174.990 -0.004 0.000 1.240 146 C CA -0.704 58.314 59.018 0.000 0.000 2.062 146 C CB 0.756 28.497 27.740 0.001 0.000 2.387 146 C HN 0.613 nan 8.230 nan 0.000 0.537 147 N N 0.423 119.119 118.700 -0.006 0.000 2.466 147 N HA 0.639 5.379 4.740 -0.000 0.000 0.294 147 N C -1.228 174.271 175.510 -0.017 0.000 1.129 147 N CA -0.259 52.783 53.050 -0.012 0.000 0.931 147 N CB 1.530 40.009 38.487 -0.013 0.000 1.193 147 N HN 0.511 nan 8.380 nan 0.000 0.500 148 V N 1.952 121.851 119.914 -0.024 0.000 2.604 148 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 148 V C -0.876 175.188 176.094 -0.049 0.000 1.043 148 V CA -0.559 61.721 62.300 -0.033 0.000 0.888 148 V CB 1.299 33.103 31.823 -0.032 0.000 0.995 148 V HN 0.872 nan 8.190 nan 0.000 0.429 149 E N 4.022 124.182 120.200 -0.066 0.000 2.221 149 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 149 E C -1.208 175.298 176.600 -0.156 0.000 0.933 149 E CA -0.851 55.490 56.400 -0.097 0.000 0.809 149 E CB 2.088 31.732 29.700 -0.093 0.000 1.190 149 E HN 0.433 nan 8.360 nan 0.000 0.406 150 S N 2.123 117.721 115.700 -0.170 0.000 2.653 150 S HA 0.274 4.744 4.470 -0.000 0.000 0.272 150 S C -0.656 173.795 174.600 -0.248 0.000 1.221 150 S CA -0.964 57.100 58.200 -0.227 0.000 1.149 150 S CB 0.574 63.691 63.200 -0.138 0.000 1.029 150 S HN 0.329 nan 8.310 nan 0.000 0.481 151 K N 1.964 122.081 120.400 -0.471 0.000 2.098 151 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 151 K C -0.943 175.570 176.600 -0.145 0.000 0.973 151 K CA -0.578 55.512 56.287 -0.328 0.000 0.898 151 K CB 1.523 33.795 32.500 -0.380 0.000 1.057 151 K HN 0.630 nan 8.250 nan 0.000 0.447 152 Y N 1.598 121.852 120.300 -0.077 0.000 2.409 152 Y HA 0.339 4.889 4.550 -0.000 0.000 0.339 152 Y C -0.915 175.029 175.900 0.073 0.000 1.033 152 Y CA -0.773 57.332 58.100 0.008 0.000 1.094 152 Y CB 1.327 39.785 38.460 -0.003 0.000 1.210 152 Y HN 0.452 nan 8.280 nan 0.000 0.456 153 N N 4.841 123.164 118.700 -0.629 0.000 2.491 153 N HA 0.169 4.909 4.740 -0.000 0.000 0.274 153 N C -1.486 173.593 175.510 -0.719 0.000 1.023 153 N CA -0.698 52.060 53.050 -0.487 0.000 0.902 153 N CB 1.725 40.111 38.487 -0.168 0.000 1.267 153 N HN 0.755 nan 8.380 nan 0.000 0.503 154 E N 0.665 120.542 120.200 -0.537 0.000 2.283 154 E HA 0.374 4.724 4.350 -0.000 0.000 0.271 154 E C -0.613 175.931 176.600 -0.094 0.000 1.031 154 E CA -0.824 55.413 56.400 -0.271 0.000 0.868 154 E CB 0.880 30.584 29.700 0.006 0.000 1.094 154 E HN 0.275 nan 8.360 nan 0.000 0.401 155 N N 2.466 121.132 118.700 -0.057 0.000 2.424 155 N HA 0.225 4.965 4.740 -0.000 0.000 0.271 155 N C -1.238 174.259 175.510 -0.023 0.000 0.985 155 N CA -0.655 52.369 53.050 -0.043 0.000 0.921 155 N CB 0.714 39.157 38.487 -0.072 0.000 1.149 155 N HN 0.624 nan 8.380 nan 0.000 0.492 156 I N 1.989 122.544 120.570 -0.025 0.000 2.499 156 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 156 I C -0.043 176.048 176.117 -0.043 0.000 0.992 156 I CA -0.444 60.838 61.300 -0.030 0.000 1.297 156 I CB 1.150 39.123 38.000 -0.045 0.000 1.410 156 I HN 0.613 nan 8.210 nan 0.000 0.507 157 E N 4.406 124.583 120.200 -0.038 0.000 2.200 157 E HA 0.358 4.708 4.350 -0.000 0.000 0.283 157 E C -0.027 176.547 176.600 -0.044 0.000 1.015 157 E CA -0.363 56.013 56.400 -0.041 0.000 0.819 157 E CB 1.432 31.111 29.700 -0.034 0.000 1.081 157 E HN 0.770 nan 8.360 nan 0.000 0.397 158 G N 4.054 112.826 108.800 -0.047 0.000 4.190 158 G HA2 0.315 4.275 3.960 -0.000 0.000 0.328 158 G HA3 0.315 4.275 3.960 -0.000 0.000 0.328 158 G C -0.013 174.868 174.900 -0.033 0.000 1.364 158 G CA -0.320 44.752 45.100 -0.047 0.000 1.259 158 G HN 0.246 nan 8.290 nan 0.000 0.525 159 L N 0.966 122.175 121.223 -0.023 0.000 2.636 159 L HA 0.738 5.078 4.340 -0.000 0.000 0.163 159 L C 1.324 178.191 176.870 -0.004 0.000 1.052 159 L CA 0.927 55.762 54.840 -0.008 0.000 1.170 159 L CB -0.048 42.010 42.059 -0.001 0.000 1.864 159 L HN 0.632 nan 8.230 nan 0.000 0.472 160 G N -0.981 107.824 108.800 0.008 0.000 2.781 160 G HA2 0.080 4.040 3.960 -0.000 0.000 0.468 160 G HA3 0.080 4.040 3.960 -0.000 0.000 0.468 160 G C -0.417 174.492 174.900 0.014 0.000 1.186 160 G CA -0.216 44.890 45.100 0.009 0.000 1.220 160 G HN 0.633 nan 8.290 nan 0.000 0.564 161 T N -0.080 114.487 114.554 0.021 0.000 2.698 161 T HA 0.847 5.197 4.350 -0.000 0.000 0.295 161 T C 0.691 175.392 174.700 0.002 0.000 1.007 161 T CA 1.018 63.129 62.100 0.019 0.000 0.980 161 T CB 1.104 69.991 68.868 0.031 0.000 1.036 161 T HN 2.162 nan 8.240 nan 0.000 0.526 162 A N 1.285 124.096 122.820 -0.014 0.000 2.456 162 A HA 0.549 4.869 4.320 -0.000 0.000 0.288 162 A C -0.228 177.313 177.584 -0.072 0.000 1.042 162 A CA -0.595 51.422 52.037 -0.034 0.000 0.738 162 A CB 1.589 20.570 19.000 -0.032 0.000 1.266 162 A HN 0.776 nan 8.150 nan 0.000 0.407 163 T N 3.009 117.501 114.554 -0.103 0.000 2.762 163 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 163 T C 0.139 174.613 174.700 -0.378 0.000 0.977 163 T CA -0.148 61.814 62.100 -0.231 0.000 0.961 163 T CB -0.692 68.056 68.868 -0.199 0.000 0.944 163 T HN 0.676 nan 8.240 nan 0.000 0.481 164 V N 6.283 126.002 119.914 -0.325 0.000 3.133 164 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 164 V C 0.610 176.466 176.094 -0.397 0.000 1.084 164 V CA -0.851 61.288 62.300 -0.268 0.000 1.089 164 V CB 1.142 32.876 31.823 -0.148 0.000 1.073 164 V HN 0.840 nan 8.190 nan 0.000 0.477 165 I N -0.021 120.457 120.570 -0.153 0.000 2.569 165 I HA 0.340 4.510 4.170 -0.000 0.000 0.296 165 I C 1.262 177.392 176.117 0.022 0.000 1.028 165 I CA -0.430 60.897 61.300 0.045 0.000 1.082 165 I CB 1.884 40.026 38.000 0.238 0.000 1.264 165 I HN 0.865 nan 8.210 nan 0.000 0.429 166 E N 2.381 122.603 120.200 0.038 0.000 2.130 166 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 166 E C 1.518 178.123 176.600 0.009 0.000 0.998 166 E CA 2.365 58.773 56.400 0.013 0.000 0.806 166 E CB 0.164 29.872 29.700 0.012 0.000 0.738 166 E HN 0.919 nan 8.360 nan 0.000 0.459 167 T N -2.059 112.507 114.554 0.019 0.000 2.674 167 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 167 T C 2.015 176.719 174.700 0.007 0.000 1.039 167 T CA 1.834 63.941 62.100 0.011 0.000 1.150 167 T CB -0.849 68.027 68.868 0.014 0.000 0.864 167 T HN 0.022 nan 8.240 nan 0.000 0.427 168 T N 1.369 115.928 114.554 0.009 0.000 2.904 168 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 168 T C 2.064 176.759 174.700 -0.008 0.000 1.059 168 T CA 1.252 63.353 62.100 0.001 0.000 1.137 168 T CB -0.378 68.491 68.868 0.002 0.000 0.879 168 T HN 0.394 nan 8.240 nan 0.000 0.467 169 Q N 1.621 121.413 119.800 -0.012 0.000 2.124 169 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 169 Q C 1.790 177.782 176.000 -0.013 0.000 0.977 169 Q CA 1.711 57.503 55.803 -0.019 0.000 0.850 169 Q CB -0.318 28.405 28.738 -0.025 0.000 0.901 169 Q HN 0.648 nan 8.270 nan 0.000 0.429 170 N N -0.967 117.728 118.700 -0.008 0.000 2.336 170 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 170 N C 1.361 176.868 175.510 -0.005 0.000 1.018 170 N CA 0.571 53.618 53.050 -0.006 0.000 0.878 170 N CB -0.002 38.482 38.487 -0.004 0.000 0.997 170 N HN 0.088 nan 8.380 nan 0.000 0.433 171 K N 0.787 121.184 120.400 -0.004 0.000 2.057 171 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 171 K C -0.210 176.387 176.600 -0.004 0.000 1.050 171 K CA 0.810 57.096 56.287 -0.003 0.000 0.935 171 K CB 0.137 32.636 32.500 -0.001 0.000 0.715 171 K HN 0.093 nan 8.250 nan 0.000 0.439 172 A N -0.252 122.564 122.820 -0.006 0.000 2.311 172 A HA 0.602 4.922 4.320 -0.000 0.000 0.306 172 A C 0.137 177.715 177.584 -0.010 0.000 1.189 172 A CA -0.257 51.776 52.037 -0.007 0.000 0.791 172 A CB 1.588 20.584 19.000 -0.007 0.000 1.172 172 A HN 0.290 nan 8.150 nan 0.000 0.481 173 A N 2.337 125.151 122.820 -0.010 0.000 2.016 173 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 173 A C 1.440 179.016 177.584 -0.013 0.000 1.162 173 A CA 0.922 52.952 52.037 -0.012 0.000 0.662 173 A CB -0.216 18.778 19.000 -0.010 0.000 0.812 173 A HN 0.673 nan 8.150 nan 0.000 0.450 174 L N -0.523 120.694 121.223 -0.011 0.000 2.217 174 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 174 L C 2.495 179.358 176.870 -0.013 0.000 1.107 174 L CA 2.077 56.911 54.840 -0.011 0.000 0.783 174 L CB -2.123 39.931 42.059 -0.008 0.000 0.919 174 L HN 0.424 nan 8.230 nan 0.000 0.442 175 T N -0.804 113.741 114.554 -0.014 0.000 2.929 175 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 175 T C 1.561 176.248 174.700 -0.022 0.000 1.085 175 T CA 1.606 63.696 62.100 -0.017 0.000 1.125 175 T CB 0.040 68.898 68.868 -0.017 0.000 0.874 175 T HN 0.326 nan 8.240 nan 0.000 0.494 176 D N 0.044 120.429 120.400 -0.024 0.000 2.110 176 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 176 D C 2.271 178.556 176.300 -0.025 0.000 0.975 176 D CA 1.078 55.061 54.000 -0.030 0.000 0.839 176 D CB -0.111 40.669 40.800 -0.033 0.000 0.996 176 D HN 0.332 nan 8.370 nan 0.000 0.464 177 Q N -0.284 119.504 119.800 -0.020 0.000 2.170 177 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 177 Q C 2.263 178.254 176.000 -0.015 0.000 0.976 177 Q CA 0.810 56.603 55.803 -0.016 0.000 0.858 177 Q CB -0.144 28.586 28.738 -0.013 0.000 0.907 177 Q HN 0.193 nan 8.270 nan 0.000 0.433 178 V N 0.522 120.427 119.914 -0.014 0.000 2.358 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 178 V C 2.137 178.222 176.094 -0.014 0.000 1.047 178 V CA 1.644 63.937 62.300 -0.013 0.000 1.035 178 V CB -1.031 30.786 31.823 -0.011 0.000 0.658 178 V HN 0.435 nan 8.190 nan 0.000 0.452 179 A N -0.191 122.619 122.820 -0.018 0.000 1.877 179 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 179 A C 2.156 179.729 177.584 -0.018 0.000 1.186 179 A CA 1.878 53.903 52.037 -0.020 0.000 0.620 179 A CB -0.596 18.388 19.000 -0.027 0.000 0.822 179 A HN 0.430 nan 8.150 nan 0.000 0.443 180 L N -0.259 120.953 121.223 -0.019 0.000 2.042 180 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 180 L C 2.678 179.540 176.870 -0.014 0.000 1.076 180 L CA 1.881 56.712 54.840 -0.016 0.000 0.749 180 L CB -0.673 41.377 42.059 -0.016 0.000 0.893 180 L HN 0.431 nan 8.230 nan 0.000 0.432 181 G N -1.939 106.853 108.800 -0.013 0.000 2.598 181 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 181 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 181 G C 1.748 176.641 174.900 -0.013 0.000 1.131 181 G CA 0.255 45.347 45.100 -0.013 0.000 0.785 181 G HN 0.203 nan 8.290 nan 0.000 0.539 182 K N 0.366 120.758 120.400 -0.012 0.000 2.313 182 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 182 K C 2.420 179.013 176.600 -0.012 0.000 1.061 182 K CA 0.715 56.995 56.287 -0.011 0.000 0.980 182 K CB 0.213 32.707 32.500 -0.009 0.000 0.888 182 K HN 0.539 nan 8.250 nan 0.000 0.502 183 E N 0.830 121.022 120.200 -0.013 0.000 2.204 183 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 183 E C 1.961 178.551 176.600 -0.016 0.000 0.989 183 E CA 0.763 57.155 56.400 -0.013 0.000 0.824 183 E CB -0.312 29.381 29.700 -0.012 0.000 0.756 183 E HN 0.230 nan 8.360 nan 0.000 0.477 184 I N 0.811 121.370 120.570 -0.018 0.000 2.286 184 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 184 I C 1.976 178.075 176.117 -0.031 0.000 1.104 184 I CA 0.793 62.078 61.300 -0.025 0.000 1.397 184 I CB 0.106 38.092 38.000 -0.023 0.000 1.072 184 I HN 0.115 nan 8.210 nan 0.000 0.417 185 I N 1.245 121.800 120.570 -0.025 0.000 2.315 185 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 185 I C 2.836 178.939 176.117 -0.023 0.000 1.117 185 I CA 1.448 62.733 61.300 -0.025 0.000 1.404 185 I CB -1.967 36.023 38.000 -0.017 0.000 1.071 185 I HN 0.247 nan 8.210 nan 0.000 0.419 186 A N 0.921 123.730 122.820 -0.018 0.000 1.940 186 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 186 A C 2.430 180.002 177.584 -0.020 0.000 1.176 186 A CA 2.167 54.196 52.037 -0.014 0.000 0.631 186 A CB -0.558 18.436 19.000 -0.010 0.000 0.814 186 A HN 0.433 nan 8.150 nan 0.000 0.446 187 A N -1.382 121.421 122.820 -0.029 0.000 2.115 187 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 187 A C 1.951 179.503 177.584 -0.054 0.000 1.169 187 A CA 0.425 52.439 52.037 -0.038 0.000 0.787 187 A CB -0.269 18.709 19.000 -0.037 0.000 0.858 187 A HN 0.393 nan 8.150 nan 0.000 0.474 188 L N 0.300 121.487 121.223 -0.060 0.000 2.141 188 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 188 L C 2.889 179.716 176.870 -0.072 0.000 1.094 188 L CA 1.811 56.599 54.840 -0.087 0.000 0.763 188 L CB -0.395 41.610 42.059 -0.090 0.000 0.908 188 L HN 0.625 nan 8.230 nan 0.000 0.437 189 T N -3.815 110.714 114.554 -0.041 0.000 2.985 189 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 189 T C 1.811 176.503 174.700 -0.013 0.000 1.076 189 T CA 0.540 62.629 62.100 -0.019 0.000 1.135 189 T CB -0.103 68.762 68.868 -0.005 0.000 0.890 189 T HN 0.208 nan 8.240 nan 0.000 0.480 190 K N 1.282 121.667 120.400 -0.024 0.000 2.148 190 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 190 K C 2.717 179.296 176.600 -0.035 0.000 1.050 190 K CA 1.023 57.294 56.287 -0.028 0.000 0.942 190 K CB -0.341 32.136 32.500 -0.038 0.000 0.724 190 K HN 0.443 nan 8.250 nan 0.000 0.446 191 A N 1.543 124.334 122.820 -0.049 0.000 1.930 191 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 191 A C 1.999 179.574 177.584 -0.015 0.000 1.175 191 A CA 1.098 53.104 52.037 -0.053 0.000 0.627 191 A CB -0.312 18.623 19.000 -0.107 0.000 0.815 191 A HN 0.189 nan 8.150 nan 0.000 0.443 192 R N -0.420 120.073 120.500 -0.012 0.000 2.091 192 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 192 R C 2.466 178.811 176.300 0.074 0.000 1.136 192 R CA 1.260 57.380 56.100 0.034 0.000 0.959 192 R CB -0.534 29.782 30.300 0.028 0.000 0.856 192 R HN 0.515 nan 8.270 nan 0.000 0.437 193 A N 1.199 124.052 122.820 0.055 0.000 1.948 193 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 193 A C 2.346 179.985 177.584 0.092 0.000 1.177 193 A CA 1.932 54.011 52.037 0.070 0.000 0.636 193 A CB -0.601 18.421 19.000 0.036 0.000 0.815 193 A HN 0.438 nan 8.150 nan 0.000 0.449 194 A N -0.675 122.190 122.820 0.075 0.000 1.898 194 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 194 A C 2.143 179.908 177.584 0.302 0.000 1.183 194 A CA 1.240 53.355 52.037 0.131 0.000 0.622 194 A CB -0.485 18.546 19.000 0.052 0.000 0.824 194 A HN 0.444 nan 8.150 nan 0.000 0.444 195 L N 0.014 121.360 121.223 0.205 0.000 2.056 195 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 195 L C 2.953 179.986 176.870 0.271 0.000 1.078 195 L CA 1.788 56.737 54.840 0.181 0.000 0.749 195 L CB -0.804 41.338 42.059 0.139 0.000 0.901 195 L HN 0.668 nan 8.230 nan 0.000 0.433 196 T N -0.847 113.866 114.554 0.265 0.000 2.824 196 T HA -0.017 4.333 4.350 -0.000 0.000 0.238 196 T C 0.437 175.339 174.700 0.336 0.000 1.067 196 T CA 0.601 62.864 62.100 0.271 0.000 1.286 196 T CB -0.061 68.918 68.868 0.184 0.000 0.980 196 T HN 0.297 nan 8.240 nan 0.000 0.414 197 K N 0.616 121.150 120.400 0.223 0.000 2.232 197 K HA 0.360 4.680 4.320 -0.000 0.000 0.348 197 K C -1.653 175.037 176.600 0.149 0.000 1.653 197 K CA -0.582 55.791 56.287 0.143 0.000 1.028 197 K CB -0.325 32.212 32.500 0.061 0.000 1.411 197 K HN 0.307 nan 8.250 nan 0.000 0.463 198 N N 0.979 119.763 118.700 0.141 0.000 3.344 198 N HA 0.320 5.060 4.740 -0.000 0.000 0.296 198 N C -1.712 173.895 175.510 0.162 0.000 1.571 198 N CA -0.676 52.466 53.050 0.154 0.000 0.844 198 N CB 1.060 39.627 38.487 0.133 0.000 1.718 198 N HN 0.368 nan 8.380 nan 0.000 0.589 199 Y N 0.927 121.253 120.300 0.043 0.000 2.331 199 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 199 Y C -0.432 175.475 175.900 0.012 0.000 0.992 199 Y CA -0.533 57.580 58.100 0.021 0.000 1.121 199 Y CB 1.072 39.547 38.460 0.024 0.000 1.184 199 Y HN 0.152 nan 8.280 nan 0.000 0.469 200 V N 9.324 129.038 119.914 -0.332 0.000 2.435 200 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 200 V C -2.032 173.941 176.094 -0.202 0.000 1.030 200 V CA -2.305 59.880 62.300 -0.191 0.000 0.881 200 V CB 1.771 33.488 31.823 -0.177 0.000 0.983 200 V HN 0.804 nan 8.190 nan 0.000 0.445 201 P HA 0.007 nan 4.420 nan 0.000 0.215 201 P C 0.339 177.618 177.300 -0.036 0.000 1.153 201 P CA 1.331 64.438 63.100 0.011 0.000 0.853 201 P CB 0.018 31.738 31.700 0.032 0.000 0.788 202 A N 0.028 122.813 122.820 -0.059 0.000 2.425 202 A HA 0.462 4.782 4.320 -0.000 0.000 0.249 202 A C 0.652 178.167 177.584 -0.115 0.000 1.084 202 A CA 0.094 52.091 52.037 -0.066 0.000 0.781 202 A CB -0.255 18.710 19.000 -0.057 0.000 1.019 202 A HN 0.176 nan 8.150 nan 0.000 0.490 203 A N 3.219 125.981 122.820 -0.096 0.000 3.026 203 A HA 0.346 4.666 4.320 -0.000 0.000 0.272 203 A C 0.130 177.634 177.584 -0.133 0.000 1.782 203 A CA -0.248 51.716 52.037 -0.123 0.000 1.451 203 A CB -0.753 18.201 19.000 -0.077 0.000 1.081 203 A HN 0.816 nan 8.150 nan 0.000 0.611 204 D N 0.388 120.685 120.400 -0.172 0.000 2.539 204 D HA 0.298 4.938 4.640 -0.000 0.000 0.276 204 D C 0.010 176.165 176.300 -0.243 0.000 1.206 204 D CA -0.444 53.456 54.000 -0.167 0.000 1.081 204 D CB 0.584 41.300 40.800 -0.140 0.000 1.142 204 D HN 0.290 nan 8.370 nan 0.000 0.595 205 R N 0.036 120.381 120.500 -0.259 0.000 2.404 205 R HA 0.236 4.575 4.340 -0.000 0.000 0.315 205 R C -0.633 175.259 176.300 -0.680 0.000 1.032 205 R CA -0.026 55.772 56.100 -0.504 0.000 0.992 205 R CB 0.145 30.226 30.300 -0.366 0.000 0.959 205 R HN 0.033 nan 8.270 nan 0.000 0.428 206 V N 6.159 125.606 119.914 -0.778 0.000 2.277 206 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 206 V C -0.401 175.290 176.094 -0.672 0.000 1.036 206 V CA -0.365 61.601 62.300 -0.556 0.000 0.821 206 V CB -0.539 31.077 31.823 -0.346 0.000 1.052 206 V HN 0.493 nan 8.190 nan 0.000 0.462 207 F N 3.289 123.122 119.950 -0.194 0.000 2.671 207 F HA 0.822 5.349 4.527 -0.000 0.000 0.373 207 F C 0.213 175.670 175.800 -0.572 0.000 1.122 207 F CA -1.140 56.535 58.000 -0.543 0.000 1.082 207 F CB 0.896 39.626 39.000 -0.450 0.000 1.399 207 F HN 0.413 nan 8.300 nan 0.000 0.509 208 Y N -1.573 118.545 120.300 -0.304 0.000 3.123 208 Y HA 0.558 5.108 4.550 -0.000 0.000 0.305 208 Y C 0.263 175.742 175.900 -0.701 0.000 1.560 208 Y CA -2.650 55.218 58.100 -0.386 0.000 1.048 208 Y CB -0.793 37.529 38.460 -0.229 0.000 1.380 208 Y HN 0.761 nan 8.280 nan 0.000 0.618 209 C N 1.718 120.854 119.300 -0.274 0.000 2.652 209 C HA 0.039 4.499 4.460 -0.000 0.000 0.401 209 C C 0.302 175.176 174.990 -0.194 0.000 1.292 209 C CA -1.058 57.758 59.018 -0.338 0.000 1.785 209 C CB -0.882 26.395 27.740 -0.771 0.000 2.659 209 C HN 0.748 nan 8.230 nan 0.000 0.634 210 D N 3.452 123.895 120.400 0.073 0.000 2.472 210 D HA 0.194 4.834 4.640 -0.000 0.000 0.248 210 D C -2.208 174.178 176.300 0.143 0.000 1.174 210 D CA -0.485 53.664 54.000 0.249 0.000 0.883 210 D CB -0.052 40.880 40.800 0.219 0.000 1.149 210 D HN 0.591 nan 8.370 nan 0.000 0.488 211 P HA 0.206 nan 4.420 nan 0.000 0.282 211 P C -0.439 176.940 177.300 0.132 0.000 1.259 211 P CA -0.390 62.784 63.100 0.122 0.000 0.826 211 P CB 1.135 32.900 31.700 0.108 0.000 1.064 212 D N 0.190 120.681 120.400 0.152 0.000 2.018 212 D HA -0.017 4.623 4.640 -0.000 0.000 0.296 212 D C 1.461 177.843 176.300 0.136 0.000 1.100 212 D CA 0.562 54.660 54.000 0.164 0.000 0.986 212 D CB -0.676 40.240 40.800 0.193 0.000 1.127 212 D HN 0.371 nan 8.370 nan 0.000 0.421 213 S N -1.836 113.964 115.700 0.165 0.000 2.631 213 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 213 S C -0.308 174.316 174.600 0.040 0.000 0.958 213 S CA -0.084 58.180 58.200 0.106 0.000 0.920 213 S CB -0.382 62.901 63.200 0.138 0.000 0.776 213 S HN 0.310 nan 8.310 nan 0.000 0.517 214 Y N 0.477 120.811 120.300 0.057 0.000 2.562 214 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 214 Y C -0.368 175.565 175.900 0.055 0.000 1.045 214 Y CA -0.964 57.168 58.100 0.053 0.000 1.028 214 Y CB 2.103 40.595 38.460 0.053 0.000 1.297 214 Y HN -0.046 nan 8.280 nan 0.000 0.463 215 S N 2.260 118.086 115.700 0.209 0.000 2.399 215 S HA 0.591 5.061 4.470 -0.000 0.000 0.301 215 S C -0.139 174.555 174.600 0.156 0.000 1.093 215 S CA -0.693 57.596 58.200 0.147 0.000 1.077 215 S CB 0.137 63.404 63.200 0.111 0.000 0.980 215 S HN 0.659 nan 8.310 nan 0.000 0.494 216 A N 4.028 126.914 122.820 0.110 0.000 2.388 216 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 216 A C 0.227 177.820 177.584 0.014 0.000 1.095 216 A CA -0.543 51.538 52.037 0.073 0.000 0.791 216 A CB -0.097 18.954 19.000 0.085 0.000 1.029 216 A HN 0.830 nan 8.150 nan 0.000 0.489 217 I N 1.952 122.525 120.570 0.005 0.000 2.533 217 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 217 I C 0.418 176.505 176.117 -0.051 0.000 1.109 217 I CA 0.015 61.286 61.300 -0.047 0.000 1.412 217 I CB 0.597 38.579 38.000 -0.029 0.000 1.396 217 I HN 0.595 nan 8.210 nan 0.000 0.543 218 L N 7.430 128.564 121.223 -0.149 0.000 2.565 218 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 218 L C 0.171 177.057 176.870 0.027 0.000 1.137 218 L CA 0.280 55.104 54.840 -0.027 0.000 0.915 218 L CB -0.205 41.723 42.059 -0.217 0.000 1.232 218 L HN 0.826 nan 8.230 nan 0.000 0.473 219 A N 4.501 127.375 122.820 0.090 0.000 2.486 219 A HA 0.810 5.130 4.320 -0.000 0.000 0.300 219 A C -0.534 177.000 177.584 -0.084 0.000 1.048 219 A CA -0.329 51.699 52.037 -0.016 0.000 0.696 219 A CB 1.359 20.334 19.000 -0.042 0.000 1.278 219 A HN 0.815 nan 8.150 nan 0.000 0.405 220 A N 1.461 124.227 122.820 -0.089 0.000 2.450 220 A HA 0.555 4.875 4.320 -0.000 0.000 0.255 220 A C -0.157 177.357 177.584 -0.117 0.000 1.096 220 A CA -0.113 51.850 52.037 -0.123 0.000 0.778 220 A CB -0.326 18.624 19.000 -0.084 0.000 1.031 220 A HN 0.838 nan 8.150 nan 0.000 0.494 221 L N 2.991 124.134 121.223 -0.133 0.000 2.426 221 L HA 0.099 4.439 4.340 -0.000 0.000 0.271 221 L C 1.811 178.650 176.870 -0.053 0.000 1.169 221 L CA 0.111 54.901 54.840 -0.083 0.000 0.836 221 L CB 0.380 42.409 42.059 -0.049 0.000 1.112 221 L HN 0.874 nan 8.230 nan 0.000 0.465 222 M N 2.580 122.160 119.600 -0.034 0.000 2.099 222 M HA 0.050 4.530 4.480 -0.000 0.000 0.262 222 M C -1.316 174.971 176.300 -0.022 0.000 1.067 222 M CA 0.963 56.247 55.300 -0.027 0.000 1.124 222 M CB -1.103 31.485 32.600 -0.020 0.000 1.353 222 M HN 0.401 nan 8.290 nan 0.000 0.410 223 P HA 0.216 nan 4.420 nan 0.000 0.287 223 P C -1.294 175.996 177.300 -0.016 0.000 1.281 223 P CA -0.103 62.988 63.100 -0.014 0.000 0.781 223 P CB 0.162 31.858 31.700 -0.007 0.000 0.903 224 N N 2.342 121.029 118.700 -0.021 0.000 3.229 224 N HA 0.461 5.201 4.740 -0.000 0.000 0.275 224 N C -0.617 174.884 175.510 -0.015 0.000 1.225 224 N CA -0.013 53.023 53.050 -0.024 0.000 1.119 224 N CB 0.401 38.871 38.487 -0.028 0.000 1.392 224 N HN 0.428 nan 8.380 nan 0.000 0.520 225 A N 0.100 122.914 122.820 -0.009 0.000 2.566 225 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 225 A C -1.299 176.289 177.584 0.007 0.000 1.059 225 A CA -0.759 51.278 52.037 -0.000 0.000 0.691 225 A CB 1.188 20.184 19.000 -0.007 0.000 1.282 225 A HN 0.301 nan 8.150 nan 0.000 0.401 226 A N 2.068 124.900 122.820 0.021 0.000 2.273 226 A HA 0.755 5.075 4.320 -0.000 0.000 0.315 226 A C -0.115 177.501 177.584 0.053 0.000 1.256 226 A CA -0.374 51.680 52.037 0.030 0.000 0.851 226 A CB 0.543 19.565 19.000 0.037 0.000 1.172 226 A HN 0.924 nan 8.150 nan 0.000 0.508 227 N N 0.350 119.092 118.700 0.069 0.000 2.515 227 N HA 0.172 4.912 4.740 -0.000 0.000 0.149 227 N C 0.222 175.866 175.510 0.223 0.000 1.820 227 N CA -0.177 52.964 53.050 0.151 0.000 1.261 227 N CB -0.148 38.410 38.487 0.118 0.000 1.662 227 N HN 0.352 nan 8.380 nan 0.000 0.346 228 Y N 1.571 121.853 120.300 -0.030 0.000 2.632 228 Y HA 0.295 4.845 4.550 -0.000 0.000 0.301 228 Y C 1.862 177.735 175.900 -0.046 0.000 1.172 228 Y CA 0.558 58.637 58.100 -0.036 0.000 1.328 228 Y CB -1.034 37.407 38.460 -0.032 0.000 1.016 228 Y HN 0.426 nan 8.280 nan 0.000 0.529 229 A N -0.213 122.662 122.820 0.092 0.000 2.067 229 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 229 A C 2.396 179.962 177.584 -0.030 0.000 1.158 229 A CA 1.301 53.342 52.037 0.006 0.000 0.661 229 A CB -0.707 18.270 19.000 -0.039 0.000 0.801 229 A HN 0.324 nan 8.150 nan 0.000 0.452 230 A N -0.895 121.912 122.820 -0.023 0.000 2.167 230 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 230 A C 1.914 179.445 177.584 -0.088 0.000 1.151 230 A CA 0.985 52.993 52.037 -0.049 0.000 0.735 230 A CB -0.277 18.708 19.000 -0.025 0.000 0.802 230 A HN 0.439 nan 8.150 nan 0.000 0.467 231 L N -0.570 120.597 121.223 -0.093 0.000 2.049 231 L HA 0.058 4.398 4.340 -0.000 0.000 0.203 231 L C 2.136 178.945 176.870 -0.102 0.000 1.074 231 L CA 1.836 56.605 54.840 -0.117 0.000 0.749 231 L CB -0.842 41.133 42.059 -0.141 0.000 0.907 231 L HN 0.395 nan 8.230 nan 0.000 0.439 232 I N 0.162 120.687 120.570 -0.074 0.000 2.614 232 I HA -0.224 3.946 4.170 -0.000 0.000 0.258 232 I C 1.894 177.947 176.117 -0.107 0.000 1.189 232 I CA 1.006 62.264 61.300 -0.070 0.000 1.462 232 I CB -0.227 37.751 38.000 -0.036 0.000 1.092 232 I HN 0.262 nan 8.210 nan 0.000 0.442 233 D N 1.478 121.792 120.400 -0.143 0.000 2.085 233 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 233 D C -0.694 175.368 176.300 -0.397 0.000 0.981 233 D CA 1.514 55.387 54.000 -0.211 0.000 0.834 233 D CB -1.892 38.799 40.800 -0.182 0.000 0.992 233 D HN 0.292 nan 8.370 nan 0.000 0.457 234 P HA -0.026 nan 4.420 nan 0.000 0.245 234 P C 1.086 178.217 177.300 -0.282 0.000 1.212 234 P CA 0.775 63.488 63.100 -0.645 0.000 0.774 234 P CB 0.129 31.507 31.700 -0.536 0.000 0.999 235 E N 1.317 121.401 120.200 -0.193 0.000 2.051 235 E HA -0.184 4.166 4.350 -0.000 0.000 0.189 235 E C 1.966 178.514 176.600 -0.086 0.000 0.979 235 E CA 0.917 57.253 56.400 -0.107 0.000 0.803 235 E CB -0.089 29.562 29.700 -0.083 0.000 0.761 235 E HN -0.111 nan 8.360 nan 0.000 0.451 236 K N 0.564 120.904 120.400 -0.099 0.000 2.209 236 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 236 K C 1.128 177.697 176.600 -0.051 0.000 1.048 236 K CA 1.218 57.468 56.287 -0.062 0.000 0.940 236 K CB -0.428 32.038 32.500 -0.055 0.000 0.729 236 K HN 0.154 nan 8.250 nan 0.000 0.451 237 G N -0.304 108.422 108.800 -0.123 0.000 3.284 237 G HA2 0.087 4.047 3.960 -0.000 0.000 0.251 237 G HA3 0.087 4.047 3.960 -0.000 0.000 0.251 237 G C 0.245 175.160 174.900 0.024 0.000 0.913 237 G CA 0.205 45.282 45.100 -0.039 0.000 1.947 237 G HN 0.274 nan 8.290 nan 0.000 0.635 238 S N -0.155 115.559 115.700 0.022 0.000 2.551 238 S HA 0.033 4.503 4.470 -0.000 0.000 0.276 238 S C 1.872 176.488 174.600 0.027 0.000 1.051 238 S CA 0.316 58.532 58.200 0.026 0.000 1.377 238 S CB -0.140 63.063 63.200 0.005 0.000 1.208 238 S HN 0.420 nan 8.310 nan 0.000 0.656 239 I N 0.354 120.940 120.570 0.027 0.000 2.086 239 I HA 0.193 4.363 4.170 -0.000 0.000 0.233 239 I C 2.382 178.518 176.117 0.032 0.000 1.060 239 I CA 0.958 62.273 61.300 0.026 0.000 1.326 239 I CB -0.544 37.471 38.000 0.025 0.000 1.067 239 I HN 0.048 nan 8.210 nan 0.000 0.398 240 R N 1.090 121.615 120.500 0.041 0.000 2.189 240 R HA 0.175 4.515 4.340 -0.000 0.000 0.203 240 R C 0.274 176.606 176.300 0.054 0.000 1.012 240 R CA -0.004 56.121 56.100 0.042 0.000 1.015 240 R CB 0.015 30.341 30.300 0.043 0.000 0.938 240 R HN 0.547 nan 8.270 nan 0.000 0.472 241 N N 1.060 119.804 118.700 0.074 0.000 2.530 241 N HA 0.086 4.826 4.740 -0.000 0.000 0.273 241 N C -0.740 174.843 175.510 0.122 0.000 1.173 241 N CA -0.148 52.972 53.050 0.116 0.000 0.967 241 N CB 2.040 40.632 38.487 0.175 0.000 1.109 241 N HN -0.166 nan 8.380 nan 0.000 0.453 242 V N 3.431 123.419 119.914 0.123 0.000 2.481 242 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 242 V C 1.097 177.314 176.094 0.206 0.000 1.042 242 V CA -0.611 61.755 62.300 0.110 0.000 0.928 242 V CB 1.241 33.091 31.823 0.045 0.000 0.986 242 V HN 0.679 nan 8.190 nan 0.000 0.462 243 M N 2.703 122.429 119.600 0.210 0.000 2.099 243 M HA 0.560 5.040 4.480 -0.000 0.000 0.181 243 M C 1.211 177.644 176.300 0.221 0.000 0.985 243 M CA 0.775 56.281 55.300 0.342 0.000 1.530 243 M CB -0.500 32.221 32.600 0.202 0.000 0.983 243 M HN 0.894 nan 8.290 nan 0.000 0.750 244 G N 0.294 109.208 108.800 0.190 0.000 2.198 244 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 244 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 244 G C -0.346 174.596 174.900 0.070 0.000 1.042 244 G CA -0.074 45.079 45.100 0.088 0.000 0.791 244 G HN 0.502 nan 8.290 nan 0.000 0.502 245 F N -0.071 119.884 119.950 0.007 0.000 2.266 245 F HA 0.589 5.116 4.527 -0.000 0.000 0.287 245 F C 1.109 176.917 175.800 0.015 0.000 1.255 245 F CA 0.534 58.541 58.000 0.011 0.000 1.201 245 F CB 0.636 39.646 39.000 0.017 0.000 1.450 245 F HN 0.107 nan 8.300 nan 0.000 0.510 246 E N 0.075 120.432 120.200 0.261 0.000 2.551 246 E HA 0.298 4.648 4.350 -0.000 0.000 0.321 246 E C -1.745 174.961 176.600 0.177 0.000 0.975 246 E CA -0.177 56.316 56.400 0.156 0.000 0.784 246 E CB 0.827 30.570 29.700 0.072 0.000 1.493 246 E HN 0.212 nan 8.360 nan 0.000 0.385 247 V N 4.008 124.017 119.914 0.158 0.000 2.446 247 V HA 0.122 4.242 4.120 -0.000 0.000 0.276 247 V C 0.307 176.474 176.094 0.120 0.000 1.030 247 V CA -0.314 62.065 62.300 0.132 0.000 1.033 247 V CB 1.125 33.002 31.823 0.089 0.000 0.993 247 V HN 0.529 nan 8.190 nan 0.000 0.477 248 V N 6.576 126.572 119.914 0.137 0.000 2.385 248 V HA 0.465 4.585 4.120 -0.000 0.000 0.269 248 V C 0.021 176.198 176.094 0.138 0.000 1.043 248 V CA 0.123 62.505 62.300 0.137 0.000 0.906 248 V CB 1.196 33.114 31.823 0.158 0.000 0.995 248 V HN 1.025 nan 8.190 nan 0.000 0.467 249 E N 4.313 124.583 120.200 0.116 0.000 2.293 249 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 249 E C -1.347 175.317 176.600 0.107 0.000 0.879 249 E CA -0.825 55.641 56.400 0.109 0.000 0.756 249 E CB 2.473 32.226 29.700 0.089 0.000 1.208 249 E HN 0.582 nan 8.360 nan 0.000 0.428 250 V N 5.010 124.996 119.914 0.120 0.000 2.555 250 V HA 0.084 4.204 4.120 -0.000 0.000 0.286 250 V C -1.630 174.521 176.094 0.096 0.000 1.044 250 V CA -1.142 61.242 62.300 0.139 0.000 1.026 250 V CB 0.841 32.788 31.823 0.207 0.000 0.981 250 V HN 0.756 nan 8.190 nan 0.000 0.480 251 P HA -0.226 nan 4.420 nan 0.000 0.219 251 P C 1.098 178.319 177.300 -0.132 0.000 1.151 251 P CA 1.829 64.872 63.100 -0.097 0.000 0.850 251 P CB 0.059 31.630 31.700 -0.214 0.000 0.784 252 H N -1.687 117.406 119.070 0.039 0.000 2.333 252 H HA 0.015 4.571 4.556 -0.000 0.000 0.302 252 H C 1.979 177.326 175.328 0.031 0.000 1.075 252 H CA 0.944 57.011 56.048 0.032 0.000 1.348 252 H CB -1.032 28.746 29.762 0.027 0.000 1.393 252 H HN 0.071 nan 8.280 nan 0.000 0.509 253 L N -0.004 121.317 121.223 0.165 0.000 2.217 253 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 253 L C 2.001 178.917 176.870 0.077 0.000 1.107 253 L CA 1.260 56.161 54.840 0.101 0.000 0.783 253 L CB -0.376 41.735 42.059 0.088 0.000 0.919 253 L HN 0.341 nan 8.230 nan 0.000 0.442 254 T N -0.339 114.256 114.554 0.070 0.000 2.904 254 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 254 T C 2.032 176.763 174.700 0.052 0.000 1.059 254 T CA 1.042 63.177 62.100 0.059 0.000 1.137 254 T CB -0.088 68.811 68.868 0.050 0.000 0.879 254 T HN 0.405 nan 8.240 nan 0.000 0.467 255 A N 1.410 124.256 122.820 0.043 0.000 1.970 255 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 255 A C 2.568 180.181 177.584 0.048 0.000 1.170 255 A CA 1.327 53.388 52.037 0.039 0.000 0.645 255 A CB -1.090 17.926 19.000 0.027 0.000 0.816 255 A HN 0.492 nan 8.150 nan 0.000 0.447 256 G N -0.557 108.278 108.800 0.058 0.000 2.403 256 G HA2 0.124 4.084 3.960 -0.000 0.000 0.216 256 G HA3 0.124 4.084 3.960 -0.000 0.000 0.216 256 G C 1.432 176.361 174.900 0.048 0.000 1.154 256 G CA 1.071 46.202 45.100 0.052 0.000 0.784 256 G HN 0.632 nan 8.290 nan 0.000 0.538 257 G N 0.872 109.705 108.800 0.055 0.000 2.448 257 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 257 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 257 G C 1.919 176.852 174.900 0.055 0.000 1.135 257 G CA 1.319 46.454 45.100 0.058 0.000 0.784 257 G HN 0.569 nan 8.290 nan 0.000 0.543 258 A N 0.878 123.729 122.820 0.051 0.000 1.929 258 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 258 A C 2.648 180.253 177.584 0.036 0.000 1.176 258 A CA 1.850 53.914 52.037 0.045 0.000 0.628 258 A CB -0.826 18.201 19.000 0.046 0.000 0.816 258 A HN 0.434 nan 8.150 nan 0.000 0.444 259 G N -1.220 107.601 108.800 0.035 0.000 2.408 259 G HA2 0.034 3.994 3.960 -0.000 0.000 0.217 259 G HA3 0.034 3.994 3.960 -0.000 0.000 0.217 259 G C 1.073 175.988 174.900 0.026 0.000 1.150 259 G CA 1.325 46.442 45.100 0.028 0.000 0.776 259 G HN 0.511 nan 8.290 nan 0.000 0.542 260 T N 0.341 114.914 114.554 0.032 0.000 2.754 260 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 260 T C 0.616 175.338 174.700 0.037 0.000 0.997 260 T CA -0.014 62.104 62.100 0.031 0.000 0.982 260 T CB 0.638 69.527 68.868 0.035 0.000 1.027 260 T HN 0.365 nan 8.240 nan 0.000 0.529 261 A N 3.556 126.398 122.820 0.036 0.000 2.491 261 A HA 0.485 4.805 4.320 -0.000 0.000 0.261 261 A C 0.700 178.322 177.584 0.064 0.000 1.101 261 A CA -0.023 52.039 52.037 0.040 0.000 0.772 261 A CB -0.056 18.963 19.000 0.032 0.000 1.043 261 A HN 0.767 nan 8.150 nan 0.000 0.501 262 R N 1.001 121.527 120.500 0.044 0.000 3.379 262 R HA 0.322 4.662 4.340 -0.000 0.000 0.189 262 R C 1.141 177.452 176.300 0.018 0.000 1.353 262 R CA -0.554 55.568 56.100 0.036 0.000 0.804 262 R CB -0.433 29.883 30.300 0.026 0.000 1.496 262 R HN 0.770 nan 8.270 nan 0.000 0.465 263 E N 0.886 121.088 120.200 0.003 0.000 2.028 263 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 263 E C 0.629 177.224 176.600 -0.008 0.000 0.984 263 E CA 1.233 57.630 56.400 -0.005 0.000 0.800 263 E CB -0.304 29.388 29.700 -0.014 0.000 0.758 263 E HN 0.521 nan 8.360 nan 0.000 0.448 264 G N -0.896 107.896 108.800 -0.013 0.000 2.613 264 G HA2 0.148 4.108 3.960 -0.000 0.000 0.303 264 G HA3 0.148 4.108 3.960 -0.000 0.000 0.303 264 G C 0.575 175.472 174.900 -0.004 0.000 1.312 264 G CA 0.290 45.381 45.100 -0.015 0.000 1.036 264 G HN 0.173 nan 8.290 nan 0.000 0.513 265 T N -1.289 113.262 114.554 -0.004 0.000 3.035 265 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 265 T C 1.304 176.007 174.700 0.006 0.000 1.109 265 T CA 1.778 63.880 62.100 0.002 0.000 1.119 265 T CB -0.537 68.332 68.868 0.001 0.000 0.900 265 T HN 0.798 nan 8.240 nan 0.000 0.503 266 T N -2.141 112.414 114.554 0.001 0.000 2.807 266 T HA 0.688 5.038 4.350 -0.000 0.000 0.277 266 T C 0.446 175.151 174.700 0.009 0.000 1.006 266 T CA -0.155 61.950 62.100 0.008 0.000 1.006 266 T CB 1.253 70.124 68.868 0.005 0.000 1.274 266 T HN 0.676 nan 8.240 nan 0.000 0.569 267 G N 0.240 109.055 108.800 0.025 0.000 2.716 267 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 267 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 267 G C -0.507 174.430 174.900 0.062 0.000 1.337 267 G CA -0.557 44.570 45.100 0.045 0.000 0.829 267 G HN 0.803 nan 8.290 nan 0.000 0.599 268 Q N 0.410 120.270 119.800 0.099 0.000 2.442 268 Q HA 0.297 4.637 4.340 -0.000 0.000 0.175 268 Q C 2.308 178.334 176.000 0.043 0.000 1.096 268 Q CA 0.209 56.061 55.803 0.083 0.000 1.009 268 Q CB -0.035 28.770 28.738 0.111 0.000 2.678 268 Q HN 0.683 nan 8.270 nan 0.000 0.509 269 K N 0.028 120.424 120.400 -0.006 0.000 2.097 269 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 269 K C 0.401 176.887 176.600 -0.189 0.000 1.049 269 K CA 0.989 57.200 56.287 -0.125 0.000 0.933 269 K CB -0.043 32.339 32.500 -0.198 0.000 0.717 269 K HN 0.333 nan 8.250 nan 0.000 0.442 270 H N 0.500 119.616 119.070 0.076 0.000 2.552 270 H HA 0.093 4.649 4.556 -0.000 0.000 0.311 270 H C -0.439 174.991 175.328 0.170 0.000 1.071 270 H CA -0.712 55.420 56.048 0.141 0.000 1.307 270 H CB 0.993 30.880 29.762 0.208 0.000 1.416 270 H HN -0.146 nan 8.280 nan 0.000 0.464 271 V N 2.857 122.869 119.914 0.164 0.000 2.399 271 V HA 0.137 4.257 4.120 -0.000 0.000 0.245 271 V C -0.249 175.736 176.094 -0.182 0.000 1.089 271 V CA 0.297 62.594 62.300 -0.006 0.000 1.196 271 V CB -1.918 29.848 31.823 -0.094 0.000 1.221 271 V HN 0.351 nan 8.190 nan 0.000 0.482 272 F N 3.463 123.447 119.950 0.056 0.000 2.619 272 F HA 0.651 5.178 4.527 -0.000 0.000 0.308 272 F C -2.429 173.391 175.800 0.032 0.000 1.097 272 F CA -2.335 55.690 58.000 0.040 0.000 0.953 272 F CB 2.483 41.508 39.000 0.041 0.000 1.287 272 F HN 0.247 nan 8.300 nan 0.000 0.446 273 P HA 0.227 nan 4.420 nan 0.000 0.267 273 P C -0.881 176.497 177.300 0.129 0.000 1.200 273 P CA -0.150 63.033 63.100 0.139 0.000 0.772 273 P CB 0.516 32.286 31.700 0.116 0.000 0.855 274 A N 2.753 125.621 122.820 0.080 0.000 2.425 274 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 274 A C 0.716 178.321 177.584 0.035 0.000 1.077 274 A CA -0.009 52.062 52.037 0.056 0.000 0.781 274 A CB -0.795 18.225 19.000 0.034 0.000 1.020 274 A HN 0.685 nan 8.150 nan 0.000 0.494 275 N N -0.936 117.777 118.700 0.023 0.000 2.741 275 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 275 N C 0.284 175.797 175.510 0.006 0.000 1.115 275 N CA 1.891 54.947 53.050 0.009 0.000 0.724 275 N CB -0.969 37.516 38.487 -0.002 0.000 1.090 275 N HN 0.798 nan 8.380 nan 0.000 0.558 276 K N -1.084 119.319 120.400 0.004 0.000 3.705 276 K HA 0.529 4.849 4.320 -0.000 0.000 0.259 276 K C 1.026 177.577 176.600 -0.082 0.000 0.995 276 K CA -0.027 56.246 56.287 -0.025 0.000 1.722 276 K CB -0.050 32.452 32.500 0.004 0.000 3.149 276 K HN 0.039 nan 8.250 nan 0.000 0.897 277 G N 2.455 111.144 108.800 -0.187 0.000 3.064 277 G HA2 0.142 4.102 3.960 -0.000 0.000 0.286 277 G HA3 0.142 4.102 3.960 -0.000 0.000 0.286 277 G C -0.818 173.933 174.900 -0.248 0.000 0.834 277 G CA -0.069 44.875 45.100 -0.260 0.000 1.856 277 G HN 0.261 nan 8.290 nan 0.000 0.559 278 E N 0.450 120.589 120.200 -0.102 0.000 2.392 278 E HA 0.493 4.843 4.350 -0.000 0.000 0.264 278 E C 0.626 177.230 176.600 0.007 0.000 1.024 278 E CA 0.263 56.652 56.400 -0.018 0.000 0.903 278 E CB 1.317 31.030 29.700 0.021 0.000 0.963 278 E HN 0.385 nan 8.360 nan 0.000 0.432 279 G N 2.314 111.181 108.800 0.111 0.000 2.739 279 G HA2 0.253 4.213 3.960 -0.000 0.000 0.292 279 G HA3 0.253 4.213 3.960 -0.000 0.000 0.292 279 G C -0.831 174.273 174.900 0.340 0.000 1.444 279 G CA -0.909 44.345 45.100 0.257 0.000 1.144 279 G HN 0.513 nan 8.290 nan 0.000 0.550 280 N N 0.153 118.970 118.700 0.195 0.000 2.431 280 N HA 0.403 5.143 4.740 -0.000 0.000 0.289 280 N C 0.622 176.085 175.510 -0.079 0.000 1.277 280 N CA -0.347 52.730 53.050 0.045 0.000 0.972 280 N CB 0.680 39.187 38.487 0.033 0.000 1.143 280 N HN 0.621 nan 8.380 nan 0.000 0.578 281 V N -2.225 117.596 119.914 -0.155 0.000 2.673 281 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 281 V C 1.373 177.431 176.094 -0.060 0.000 1.046 281 V CA -0.086 62.096 62.300 -0.197 0.000 1.126 281 V CB -0.632 31.075 31.823 -0.194 0.000 0.934 281 V HN 1.056 nan 8.190 nan 0.000 0.487 282 K N 0.816 121.206 120.400 -0.016 0.000 3.507 282 K HA -0.243 4.077 4.320 -0.000 0.000 0.306 282 K C -0.076 176.595 176.600 0.117 0.000 1.228 282 K CA 1.671 57.994 56.287 0.061 0.000 1.016 282 K CB -1.844 30.663 32.500 0.012 0.000 1.305 282 K HN 0.953 nan 8.250 nan 0.000 0.417 283 V N -0.493 119.512 119.914 0.151 0.000 3.216 283 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 283 V C -1.057 175.131 176.094 0.156 0.000 1.286 283 V CA -0.496 61.890 62.300 0.143 0.000 1.048 283 V CB 2.097 34.003 31.823 0.138 0.000 1.081 283 V HN 0.441 nan 8.190 nan 0.000 0.442 284 A N 3.036 125.914 122.820 0.098 0.000 2.462 284 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 284 A C -0.099 177.535 177.584 0.084 0.000 1.076 284 A CA 0.135 52.213 52.037 0.067 0.000 0.773 284 A CB 0.214 19.220 19.000 0.011 0.000 1.010 284 A HN 0.762 nan 8.150 nan 0.000 0.493 285 K N 0.699 121.146 120.400 0.080 0.000 2.098 285 K HA 0.365 4.685 4.320 -0.000 0.000 0.258 285 K C -1.355 175.280 176.600 0.059 0.000 0.973 285 K CA -0.464 55.871 56.287 0.079 0.000 0.898 285 K CB 0.959 33.511 32.500 0.087 0.000 1.057 285 K HN 0.759 nan 8.250 nan 0.000 0.447 286 D N 1.372 121.813 120.400 0.068 0.000 2.308 286 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 286 D C -1.307 175.033 176.300 0.068 0.000 1.059 286 D CA -0.528 53.509 54.000 0.061 0.000 0.830 286 D CB 0.786 41.627 40.800 0.069 0.000 1.161 286 D HN 0.281 nan 8.370 nan 0.000 0.494 287 N N 2.765 121.497 118.700 0.054 0.000 2.546 287 N HA 0.319 5.059 4.740 -0.000 0.000 0.238 287 N C -1.288 174.253 175.510 0.053 0.000 0.984 287 N CA -0.425 52.657 53.050 0.052 0.000 0.935 287 N CB 1.439 39.947 38.487 0.035 0.000 1.122 287 N HN 0.208 nan 8.380 nan 0.000 0.510 288 V N 0.494 120.452 119.914 0.073 0.000 2.577 288 V HA 0.520 4.640 4.120 -0.000 0.000 0.303 288 V C 0.309 176.462 176.094 0.098 0.000 1.042 288 V CA -1.028 61.320 62.300 0.079 0.000 0.872 288 V CB 2.036 33.913 31.823 0.092 0.000 0.998 288 V HN 0.352 nan 8.190 nan 0.000 0.423 289 I N 4.300 124.923 120.570 0.088 0.000 2.754 289 I HA 0.444 4.614 4.170 -0.000 0.000 0.285 289 I C 1.338 177.542 176.117 0.146 0.000 1.166 289 I CA 2.093 63.465 61.300 0.121 0.000 1.417 289 I CB 1.046 39.104 38.000 0.097 0.000 1.382 289 I HN 1.299 nan 8.210 nan 0.000 0.588 290 G N 5.762 114.668 108.800 0.177 0.000 2.221 290 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 290 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 290 G C -0.347 174.644 174.900 0.153 0.000 1.041 290 G CA 0.460 45.646 45.100 0.144 0.000 0.807 290 G HN 0.492 nan 8.290 nan 0.000 0.502 291 L N -1.847 119.479 121.223 0.172 0.000 2.558 291 L HA 0.893 5.233 4.340 -0.000 0.000 0.260 291 L C 0.672 177.702 176.870 0.266 0.000 1.130 291 L CA -1.224 53.746 54.840 0.217 0.000 1.049 291 L CB 0.301 42.485 42.059 0.209 0.000 1.758 291 L HN 0.052 nan 8.230 nan 0.000 0.555 292 F N 0.990 121.003 119.950 0.104 0.000 2.399 292 F HA 0.348 4.875 4.527 -0.000 0.000 0.342 292 F C 0.236 176.102 175.800 0.111 0.000 1.106 292 F CA -0.228 57.833 58.000 0.102 0.000 1.196 292 F CB 0.691 39.761 39.000 0.117 0.000 1.163 292 F HN 0.145 nan 8.300 nan 0.000 0.547 293 M N 6.094 125.527 119.600 -0.278 0.000 2.999 293 M HA 0.231 4.711 4.480 -0.000 0.000 0.206 293 M C -1.249 174.965 176.300 -0.143 0.000 1.111 293 M CA -0.136 55.078 55.300 -0.144 0.000 0.946 293 M CB 0.258 32.779 32.600 -0.131 0.000 1.330 293 M HN 0.618 nan 8.290 nan 0.000 0.533 294 H N -0.800 118.190 119.070 -0.134 0.000 2.960 294 H HA 0.571 5.127 4.556 -0.000 0.000 0.323 294 H C -0.885 174.499 175.328 0.093 0.000 1.326 294 H CA -0.754 55.267 56.048 -0.044 0.000 1.124 294 H CB 1.424 31.151 29.762 -0.058 0.000 1.853 294 H HN 0.259 nan 8.280 nan 0.000 0.536 295 R N 0.704 120.738 120.500 -0.778 0.000 2.583 295 R HA 0.183 4.523 4.340 -0.000 0.000 0.274 295 R C -0.191 176.053 176.300 -0.094 0.000 0.998 295 R CA 0.359 56.196 56.100 -0.438 0.000 1.081 295 R CB -0.001 29.964 30.300 -0.559 0.000 0.940 295 R HN 0.502 nan 8.270 nan 0.000 0.413 296 S N 1.760 117.461 115.700 0.002 0.000 2.562 296 S HA 0.311 4.781 4.470 -0.000 0.000 0.281 296 S C 0.245 174.919 174.600 0.123 0.000 1.333 296 S CA -0.297 57.965 58.200 0.103 0.000 1.052 296 S CB 0.980 64.238 63.200 0.097 0.000 0.884 296 S HN 0.701 nan 8.310 nan 0.000 0.506 297 A N 2.695 125.629 122.820 0.189 0.000 2.425 297 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 297 A C 0.359 178.084 177.584 0.235 0.000 1.077 297 A CA -0.401 51.754 52.037 0.196 0.000 0.781 297 A CB 0.204 19.318 19.000 0.190 0.000 1.020 297 A HN 0.659 nan 8.150 nan 0.000 0.494 298 V N 1.348 121.384 119.914 0.203 0.000 2.881 298 V HA 0.559 4.679 4.120 -0.000 0.000 0.303 298 V C 0.895 177.155 176.094 0.278 0.000 1.070 298 V CA 1.251 63.689 62.300 0.230 0.000 1.074 298 V CB 0.742 32.658 31.823 0.155 0.000 1.012 298 V HN 2.377 nan 8.190 nan 0.000 0.482 299 G N 3.996 113.022 108.800 0.377 0.000 2.767 299 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 299 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 299 G C -0.281 174.563 174.900 -0.094 0.000 1.213 299 G CA -0.306 44.907 45.100 0.189 0.000 0.803 299 G HN 1.109 nan 8.290 nan 0.000 0.603 300 T N 1.012 115.284 114.554 -0.469 0.000 3.051 300 T HA 0.396 4.746 4.350 -0.000 0.000 0.356 300 T C 2.228 176.674 174.700 -0.424 0.000 1.204 300 T CA 0.202 61.758 62.100 -0.906 0.000 0.990 300 T CB 0.175 68.565 68.868 -0.796 0.000 1.628 300 T HN 1.018 nan 8.240 nan 0.000 0.550 301 V N 2.300 121.997 119.914 -0.362 0.000 2.282 301 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 301 V C 2.693 178.666 176.094 -0.200 0.000 1.057 301 V CA 2.421 64.580 62.300 -0.235 0.000 1.032 301 V CB -1.152 30.548 31.823 -0.206 0.000 0.645 301 V HN 0.842 nan 8.190 nan 0.000 0.447 302 K N 0.141 120.429 120.400 -0.187 0.000 2.103 302 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 302 K C 2.090 178.607 176.600 -0.139 0.000 1.048 302 K CA 1.907 58.100 56.287 -0.155 0.000 0.930 302 K CB -0.438 31.989 32.500 -0.122 0.000 0.716 302 K HN 0.395 nan 8.250 nan 0.000 0.444 303 L N 1.146 122.297 121.223 -0.119 0.000 2.168 303 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 303 L C 2.105 178.936 176.870 -0.065 0.000 1.078 303 L CA 1.056 55.853 54.840 -0.072 0.000 0.780 303 L CB -0.318 41.724 42.059 -0.030 0.000 0.939 303 L HN 0.081 nan 8.230 nan 0.000 0.451 304 R N -0.206 120.249 120.500 -0.075 0.000 2.147 304 R HA 0.007 4.347 4.340 -0.000 0.000 0.209 304 R C -0.249 175.994 176.300 -0.095 0.000 1.129 304 R CA 1.172 57.254 56.100 -0.031 0.000 0.914 304 R CB -0.434 29.856 30.300 -0.016 0.000 0.771 304 R HN 0.249 nan 8.270 nan 0.000 0.474 305 D N 0.020 120.310 120.400 -0.182 0.000 2.256 305 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 305 D C -1.168 174.923 176.300 -0.348 0.000 1.042 305 D CA -0.375 53.403 54.000 -0.370 0.000 0.841 305 D CB 2.024 42.576 40.800 -0.414 0.000 1.223 305 D HN -0.010 nan 8.370 nan 0.000 0.470 306 L N 0.981 121.961 121.223 -0.406 0.000 2.381 306 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 306 L C -1.314 175.360 176.870 -0.327 0.000 0.997 306 L CA -0.636 53.995 54.840 -0.349 0.000 0.818 306 L CB 1.850 43.690 42.059 -0.364 0.000 1.310 306 L HN 0.487 nan 8.230 nan 0.000 0.416 307 A N 5.874 128.533 122.820 -0.268 0.000 2.360 307 A HA 0.579 4.899 4.320 -0.000 0.000 0.309 307 A C -0.990 176.534 177.584 -0.101 0.000 1.311 307 A CA -0.612 51.331 52.037 -0.158 0.000 0.805 307 A CB 0.502 19.445 19.000 -0.096 0.000 1.144 307 A HN 0.575 nan 8.150 nan 0.000 0.486 308 L N 1.311 122.482 121.223 -0.086 0.000 2.331 308 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 308 L C -0.131 176.710 176.870 -0.047 0.000 1.106 308 L CA -0.087 54.720 54.840 -0.055 0.000 0.824 308 L CB -0.065 41.960 42.059 -0.056 0.000 1.142 308 L HN 0.803 nan 8.230 nan 0.000 0.443 309 E N 2.992 123.162 120.200 -0.051 0.000 2.216 309 E HA 0.436 4.786 4.350 -0.000 0.000 0.260 309 E C 0.156 176.568 176.600 -0.313 0.000 0.880 309 E CA -0.832 55.507 56.400 -0.103 0.000 0.765 309 E CB 2.375 32.088 29.700 0.022 0.000 1.174 309 E HN 0.699 nan 8.360 nan 0.000 0.417 310 R N 2.982 123.167 120.500 -0.526 0.000 2.066 310 R HA 0.217 4.557 4.340 -0.000 0.000 0.224 310 R C 0.184 176.272 176.300 -0.353 0.000 1.122 310 R CA 1.486 57.029 56.100 -0.929 0.000 0.974 310 R CB 0.182 30.024 30.300 -0.764 0.000 0.871 310 R HN 0.641 nan 8.270 nan 0.000 0.435 311 A N -0.481 122.215 122.820 -0.207 0.000 3.201 311 A HA 0.542 4.862 4.320 -0.000 0.000 0.303 311 A C -1.317 176.209 177.584 -0.096 0.000 1.173 311 A CA -0.867 51.109 52.037 -0.101 0.000 0.621 311 A CB 0.682 19.641 19.000 -0.068 0.000 1.468 311 A HN 0.367 nan 8.150 nan 0.000 0.632 312 R N -0.324 120.130 120.500 -0.078 0.000 3.150 312 R HA 0.703 5.043 4.340 -0.000 0.000 0.236 312 R C -0.008 176.252 176.300 -0.066 0.000 1.469 312 R CA -0.786 55.261 56.100 -0.088 0.000 1.045 312 R CB 0.192 30.428 30.300 -0.106 0.000 1.481 312 R HN 0.642 nan 8.270 nan 0.000 0.506 313 R N 0.742 121.203 120.500 -0.064 0.000 2.483 313 R HA 0.172 4.512 4.340 -0.000 0.000 0.329 313 R C -1.079 175.206 176.300 -0.024 0.000 0.961 313 R CA 0.603 56.677 56.100 -0.043 0.000 1.041 313 R CB -0.347 29.927 30.300 -0.043 0.000 0.930 313 R HN 0.650 nan 8.270 nan 0.000 0.413 314 A N 4.852 127.666 122.820 -0.011 0.000 2.292 314 A HA 0.253 4.573 4.320 -0.000 0.000 0.319 314 A C -0.382 177.228 177.584 0.043 0.000 1.206 314 A CA -0.915 51.130 52.037 0.012 0.000 0.835 314 A CB 0.576 19.583 19.000 0.011 0.000 1.164 314 A HN 0.932 nan 8.150 nan 0.000 0.505 315 N N 0.313 119.046 118.700 0.055 0.000 2.518 315 N HA 0.547 5.287 4.740 -0.000 0.000 0.283 315 N C -1.065 174.544 175.510 0.165 0.000 1.119 315 N CA -0.229 52.867 53.050 0.077 0.000 0.983 315 N CB 1.020 39.527 38.487 0.032 0.000 1.139 315 N HN 0.445 nan 8.380 nan 0.000 0.465 316 F N 0.753 120.695 119.950 -0.014 0.000 2.653 316 F HA 0.296 4.823 4.527 -0.000 0.000 0.327 316 F C -1.101 174.693 175.800 -0.010 0.000 1.195 316 F CA -0.611 57.383 58.000 -0.010 0.000 0.993 316 F CB 1.756 40.751 39.000 -0.008 0.000 1.259 316 F HN 0.615 nan 8.300 nan 0.000 0.478 317 Q N 4.683 124.126 119.800 -0.595 0.000 2.290 317 Q HA 0.785 5.125 4.340 -0.000 0.000 0.259 317 Q C -1.374 174.183 176.000 -0.738 0.000 0.941 317 Q CA -0.809 54.701 55.803 -0.490 0.000 0.912 317 Q CB 1.736 30.314 28.738 -0.267 0.000 1.244 317 Q HN 0.809 nan 8.270 nan 0.000 0.441 318 A N 4.088 126.640 122.820 -0.446 0.000 2.360 318 A HA 0.275 4.595 4.320 -0.000 0.000 0.309 318 A C -0.515 177.006 177.584 -0.106 0.000 1.311 318 A CA -0.626 51.242 52.037 -0.281 0.000 0.805 318 A CB 0.676 19.632 19.000 -0.074 0.000 1.144 318 A HN 0.856 nan 8.150 nan 0.000 0.486 319 D N 0.688 121.037 120.400 -0.084 0.000 2.317 319 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 319 D C 0.745 177.078 176.300 0.056 0.000 0.966 319 D CA 1.192 55.186 54.000 -0.011 0.000 0.876 319 D CB 0.334 41.128 40.800 -0.010 0.000 0.927 319 D HN 0.597 nan 8.370 nan 0.000 0.519 320 Q N 1.065 120.891 119.800 0.042 0.000 2.810 320 Q HA 0.374 4.714 4.340 -0.000 0.000 0.236 320 Q C -1.060 174.985 176.000 0.075 0.000 1.278 320 Q CA -0.025 55.816 55.803 0.064 0.000 1.065 320 Q CB -0.575 28.177 28.738 0.024 0.000 1.364 320 Q HN 0.114 nan 8.270 nan 0.000 0.570 321 I N 1.449 122.091 120.570 0.121 0.000 2.934 321 I HA 0.267 4.437 4.170 -0.000 0.000 0.306 321 I C 0.906 177.143 176.117 0.200 0.000 1.110 321 I CA -1.044 60.327 61.300 0.119 0.000 1.019 321 I CB 1.374 39.433 38.000 0.099 0.000 1.227 321 I HN 0.296 nan 8.210 nan 0.000 0.434 322 I N 3.915 124.585 120.570 0.167 0.000 2.113 322 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 322 I C 2.131 178.389 176.117 0.236 0.000 1.057 322 I CA 2.701 64.136 61.300 0.226 0.000 1.314 322 I CB -0.048 38.029 38.000 0.128 0.000 1.022 322 I HN 0.729 nan 8.210 nan 0.000 0.408 323 A N -1.261 121.634 122.820 0.126 0.000 2.132 323 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 323 A C 2.072 179.681 177.584 0.043 0.000 1.154 323 A CA 0.861 52.928 52.037 0.050 0.000 0.753 323 A CB -0.382 18.640 19.000 0.036 0.000 0.826 323 A HN 0.392 nan 8.150 nan 0.000 0.469 324 K N -0.796 119.671 120.400 0.111 0.000 2.137 324 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 324 K C 1.672 178.329 176.600 0.095 0.000 1.052 324 K CA 1.474 57.828 56.287 0.111 0.000 0.961 324 K CB -0.533 32.031 32.500 0.108 0.000 0.741 324 K HN 0.743 nan 8.250 nan 0.000 0.452 325 Y N -0.919 119.396 120.300 0.025 0.000 2.220 325 Y HA 0.081 4.631 4.550 -0.000 0.000 0.291 325 Y C 1.877 177.787 175.900 0.015 0.000 1.129 325 Y CA 0.971 59.080 58.100 0.015 0.000 1.161 325 Y CB -0.734 37.733 38.460 0.011 0.000 0.997 325 Y HN -0.066 nan 8.280 nan 0.000 0.522 326 A N 1.115 123.393 122.820 -0.903 0.000 1.898 326 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 326 A C 2.223 179.636 177.584 -0.286 0.000 1.183 326 A CA 1.715 53.319 52.037 -0.721 0.000 0.622 326 A CB -0.716 17.814 19.000 -0.783 0.000 0.824 326 A HN 0.581 nan 8.150 nan 0.000 0.444 327 M N -1.496 117.989 119.600 -0.191 0.000 2.349 327 M HA 0.134 4.614 4.480 -0.000 0.000 0.266 327 M C 1.448 177.741 176.300 -0.013 0.000 1.076 327 M CA 0.939 56.189 55.300 -0.084 0.000 1.126 327 M CB 0.063 32.621 32.600 -0.070 0.000 1.392 327 M HN 0.620 nan 8.290 nan 0.000 0.440 328 G N 0.012 108.811 108.800 -0.002 0.000 2.160 328 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 328 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 328 G C 0.187 175.127 174.900 0.067 0.000 1.008 328 G CA 0.080 45.196 45.100 0.028 0.000 0.724 328 G HN 0.689 nan 8.290 nan 0.000 0.514 329 H N 0.960 120.012 119.070 -0.030 0.000 2.794 329 H HA 0.387 4.943 4.556 -0.000 0.000 0.256 329 H C 1.578 176.897 175.328 -0.015 0.000 1.637 329 H CA 0.274 56.308 56.048 -0.023 0.000 1.222 329 H CB -0.533 29.215 29.762 -0.024 0.000 1.545 329 H HN 0.464 nan 8.280 nan 0.000 0.518 330 G N -0.093 108.675 108.800 -0.054 0.000 2.484 330 G HA2 0.130 4.090 3.960 -0.000 0.000 0.235 330 G HA3 0.130 4.090 3.960 -0.000 0.000 0.235 330 G C 0.356 175.187 174.900 -0.115 0.000 1.282 330 G CA -0.078 44.981 45.100 -0.068 0.000 0.857 330 G HN 0.486 nan 8.290 nan 0.000 0.571 331 G N 0.780 109.532 108.800 -0.080 0.000 2.547 331 G HA2 0.463 4.423 3.960 -0.000 0.000 0.327 331 G HA3 0.463 4.423 3.960 -0.000 0.000 0.327 331 G C -0.428 174.428 174.900 -0.072 0.000 1.118 331 G CA -0.560 44.499 45.100 -0.067 0.000 1.022 331 G HN 0.641 nan 8.290 nan 0.000 0.464 332 L N 2.528 123.704 121.223 -0.078 0.000 2.361 332 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 332 L C 0.458 177.320 176.870 -0.014 0.000 1.113 332 L CA -0.423 54.378 54.840 -0.065 0.000 0.849 332 L CB 0.662 42.681 42.059 -0.066 0.000 1.155 332 L HN 0.490 nan 8.230 nan 0.000 0.452 333 R N 6.367 126.886 120.500 0.031 0.000 2.371 333 R HA 0.549 4.889 4.340 -0.000 0.000 0.312 333 R C -2.632 173.712 176.300 0.073 0.000 0.980 333 R CA -1.841 54.302 56.100 0.071 0.000 0.867 333 R CB 1.341 31.722 30.300 0.135 0.000 1.163 333 R HN 0.409 nan 8.270 nan 0.000 0.492 334 P HA 0.006 nan 4.420 nan 0.000 0.268 334 P C -1.269 176.043 177.300 0.020 0.000 1.204 334 P CA 0.257 63.370 63.100 0.021 0.000 0.768 334 P CB 0.690 32.392 31.700 0.003 0.000 0.842 335 E N 1.641 121.847 120.200 0.010 0.000 2.460 335 E HA 0.441 4.791 4.350 -0.000 0.000 0.249 335 E C -0.728 175.857 176.600 -0.025 0.000 0.962 335 E CA -0.828 55.568 56.400 -0.006 0.000 0.787 335 E CB 1.531 31.227 29.700 -0.006 0.000 1.341 335 E HN 0.378 nan 8.360 nan 0.000 0.407 336 A N 2.455 125.254 122.820 -0.035 0.000 2.477 336 A HA 0.593 4.913 4.320 -0.000 0.000 0.246 336 A C -0.021 177.529 177.584 -0.056 0.000 1.078 336 A CA 0.247 52.254 52.037 -0.049 0.000 0.770 336 A CB 0.468 19.436 19.000 -0.054 0.000 1.011 336 A HN 0.625 nan 8.150 nan 0.000 0.494 337 A N 1.330 124.109 122.820 -0.068 0.000 2.527 337 A HA 0.937 5.257 4.320 -0.000 0.000 0.293 337 A C 0.308 177.835 177.584 -0.094 0.000 1.117 337 A CA -0.042 51.947 52.037 -0.081 0.000 0.723 337 A CB 0.947 19.896 19.000 -0.085 0.000 1.313 337 A HN 2.861 nan 8.150 nan 0.000 0.411 338 G N -1.190 107.544 108.800 -0.109 0.000 2.999 338 G HA2 0.514 4.474 3.960 -0.000 0.000 0.686 338 G HA3 0.514 4.474 3.960 -0.000 0.000 0.686 338 G C -0.139 174.726 174.900 -0.058 0.000 1.057 338 G CA -0.052 44.987 45.100 -0.101 0.000 0.784 338 G HN 2.350 nan 8.290 nan 0.000 0.575 339 A N 1.305 124.100 122.820 -0.041 0.000 2.344 339 A HA 1.025 5.345 4.320 -0.000 0.000 0.307 339 A C 0.132 177.729 177.584 0.022 0.000 1.151 339 A CA -0.044 51.996 52.037 0.004 0.000 0.842 339 A CB 2.248 21.250 19.000 0.002 0.000 1.350 339 A HN 2.380 nan 8.150 nan 0.000 0.459 340 V N 0.317 120.280 119.914 0.081 0.000 2.769 340 V HA 0.748 4.868 4.120 -0.000 0.000 0.312 340 V C -1.104 174.922 176.094 -0.113 0.000 1.061 340 V CA -0.397 61.896 62.300 -0.011 0.000 0.931 340 V CB 1.884 33.736 31.823 0.048 0.000 1.010 340 V HN 0.897 nan 8.190 nan 0.000 0.433 341 V N 5.423 125.115 119.914 -0.370 0.000 2.876 341 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 341 V C -1.151 174.568 176.094 -0.625 0.000 1.085 341 V CA -0.596 61.438 62.300 -0.443 0.000 0.945 341 V CB 1.913 33.544 31.823 -0.320 0.000 1.017 341 V HN 0.738 nan 8.190 nan 0.000 0.428 342 F N 2.003 121.733 119.950 -0.366 0.000 2.359 342 F HA 0.593 5.120 4.527 -0.000 0.000 0.370 342 F C 0.435 176.118 175.800 -0.196 0.000 1.077 342 F CA -0.693 57.160 58.000 -0.244 0.000 1.136 342 F CB 1.176 40.033 39.000 -0.237 0.000 1.387 342 F HN 0.325 nan 8.300 nan 0.000 0.468 343 K N 1.439 121.793 120.400 -0.076 0.000 2.180 343 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 343 K C -0.488 176.101 176.600 -0.019 0.000 1.014 343 K CA -0.359 55.889 56.287 -0.065 0.000 0.913 343 K CB 0.948 33.368 32.500 -0.133 0.000 1.008 343 K HN 0.351 nan 8.250 nan 0.000 0.490 344 V N -2.106 117.801 119.914 -0.013 0.000 2.876 344 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 344 V C -0.499 175.584 176.094 -0.017 0.000 1.085 344 V CA -0.961 61.321 62.300 -0.030 0.000 0.945 344 V CB 1.388 33.160 31.823 -0.086 0.000 1.017 344 V HN 0.924 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.188 120.200 -0.021 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 29.692 29.700 -0.013 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440