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 1tlv_1_A DATA FIRST_RESID 54 DATA SEQUENCE GAMEKFKTLL YDIPIEXMEV SEEIISYAKL QLGKKLNDSI YVSLTDHINF DATA SEQUENCE AIQRNQKGLD IKNALLWETK RLYKDEFAIG KEALVMVKNK TGVSLPEDEA DATA SEQUENCE GFIALHIVNA ELNEEMPNII NITKVMQEIL SIVKYHFKIE FNXXSLHYYR DATA SEQUENCE FVTHLKFFAQ RLFNGTHMXX XXXXXXXXXX XXYHRAYECT KKIQTYIERE DATA SEQUENCE YEHKLTSDEL LYLTIHIERV V 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.923 174.900 0.038 0.000 0.946 54 G CA 0.000 45.114 45.100 0.024 0.000 0.502 55 A N 0.490 123.320 122.820 0.017 0.000 1.897 55 A HA 0.277 4.598 4.320 0.001 0.000 0.215 55 A C 2.267 179.857 177.584 0.010 0.000 1.181 55 A CA 2.497 54.541 52.037 0.010 0.000 0.620 55 A CB -0.346 18.622 19.000 -0.053 0.000 0.821 55 A HN 0.571 nan 8.150 nan 0.000 0.443 56 M N -0.622 118.972 119.600 -0.010 0.000 2.156 56 M HA -0.010 4.470 4.480 0.001 0.000 0.264 56 M C 1.739 178.071 176.300 0.054 0.000 1.067 56 M CA 1.828 57.119 55.300 -0.014 0.000 1.131 56 M CB -0.408 32.175 32.600 -0.029 0.000 1.368 56 M HN 0.363 nan 8.290 nan 0.000 0.416 57 E N 0.968 121.199 120.200 0.053 0.000 2.072 57 E HA -0.206 4.145 4.350 0.001 0.000 0.190 57 E C 1.835 178.476 176.600 0.069 0.000 0.982 57 E CA 1.680 58.113 56.400 0.056 0.000 0.803 57 E CB -0.313 29.417 29.700 0.050 0.000 0.755 57 E HN 0.771 nan 8.360 nan 0.000 0.453 58 K N -0.566 119.896 120.400 0.104 0.000 2.044 58 K HA -0.174 4.147 4.320 0.001 0.000 0.210 58 K C 2.134 178.781 176.600 0.078 0.000 1.049 58 K CA 1.803 58.150 56.287 0.099 0.000 0.927 58 K CB -0.789 31.800 32.500 0.148 0.000 0.713 58 K HN -0.021 nan 8.250 nan 0.000 0.443 59 F N 2.028 121.939 119.950 -0.065 0.000 2.171 59 F HA -0.028 4.500 4.527 0.001 0.000 0.300 59 F C 2.226 177.936 175.800 -0.149 0.000 1.090 59 F CA 1.318 59.267 58.000 -0.086 0.000 1.293 59 F CB -0.188 38.774 39.000 -0.063 0.000 1.013 59 F HN 0.015 nan 8.300 nan 0.000 0.486 60 K N -0.505 119.907 120.400 0.020 0.000 2.113 60 K HA -0.206 4.115 4.320 0.001 0.000 0.208 60 K C 2.102 178.389 176.600 -0.521 0.000 1.047 60 K CA 2.019 58.213 56.287 -0.154 0.000 0.928 60 K CB -0.709 31.748 32.500 -0.072 0.000 0.716 60 K HN 0.403 nan 8.250 nan 0.000 0.446 61 T N -0.124 114.170 114.554 -0.432 0.000 2.915 61 T HA -0.049 4.301 4.350 0.001 0.000 0.269 61 T C 1.796 176.195 174.700 -0.501 0.000 1.071 61 T CA 0.522 62.256 62.100 -0.610 0.000 1.132 61 T CB -0.070 68.761 68.868 -0.062 0.000 0.878 61 T HN -0.052 nan 8.240 nan 0.000 0.479 62 L N 0.643 121.660 121.223 -0.343 0.000 2.191 62 L HA 0.170 4.510 4.340 0.001 0.000 0.212 62 L C 2.523 179.262 176.870 -0.217 0.000 1.103 62 L CA 1.208 55.896 54.840 -0.254 0.000 0.769 62 L CB -1.315 40.552 42.059 -0.319 0.000 0.908 62 L HN 0.402 nan 8.230 nan 0.000 0.438 63 L N -1.810 119.232 121.223 -0.302 0.000 2.362 63 L HA -0.220 4.121 4.340 0.001 0.000 0.219 63 L C 2.149 178.987 176.870 -0.053 0.000 1.134 63 L CA 0.824 55.557 54.840 -0.177 0.000 0.807 63 L CB -0.500 41.453 42.059 -0.177 0.000 0.927 63 L HN 0.274 nan 8.230 nan 0.000 0.447 64 Y N -0.830 119.465 120.300 -0.009 0.000 2.616 64 Y HA -0.131 4.419 4.550 0.001 0.000 0.296 64 Y C 1.171 177.063 175.900 -0.012 0.000 1.154 64 Y CA -0.202 57.893 58.100 -0.008 0.000 1.325 64 Y CB -0.051 38.404 38.460 -0.008 0.000 1.007 64 Y HN 0.237 nan 8.280 nan 0.000 0.542 65 D N -0.292 120.162 120.400 0.091 0.000 2.402 65 D HA 0.129 4.769 4.640 0.001 0.000 0.216 65 D C -0.365 175.952 176.300 0.030 0.000 1.128 65 D CA 0.334 54.363 54.000 0.049 0.000 0.833 65 D CB 0.419 41.228 40.800 0.015 0.000 0.971 65 D HN 0.051 nan 8.370 nan 0.000 0.503 66 I N 1.905 122.496 120.570 0.035 0.000 2.390 66 I HA 0.301 4.472 4.170 0.001 0.000 0.283 66 I C -2.250 173.888 176.117 0.035 0.000 1.016 66 I CA -2.820 58.495 61.300 0.026 0.000 1.151 66 I CB 0.885 38.896 38.000 0.018 0.000 1.293 66 I HN -0.312 nan 8.210 nan 0.000 0.458 67 P HA 0.091 nan 4.420 nan 0.000 0.265 67 P C 1.092 178.407 177.300 0.026 0.000 1.187 67 P CA -0.053 63.061 63.100 0.023 0.000 0.766 67 P CB 0.955 32.662 31.700 0.011 0.000 0.820 68 I N 0.760 121.346 120.570 0.027 0.000 2.315 68 I HA -0.130 4.041 4.170 0.001 0.000 0.248 68 I C 1.481 177.611 176.117 0.022 0.000 1.117 68 I CA 1.259 62.576 61.300 0.027 0.000 1.404 68 I CB -0.771 37.244 38.000 0.025 0.000 1.071 68 I HN 0.477 nan 8.210 nan 0.000 0.419 72 E N 1.018 121.242 120.200 0.041 0.000 2.017 72 E HA -0.175 4.175 4.350 0.001 0.000 0.193 72 E C 1.781 178.402 176.600 0.035 0.000 0.997 72 E CA 1.835 58.258 56.400 0.038 0.000 0.804 72 E CB -0.008 29.706 29.700 0.024 0.000 0.757 72 E HN 0.267 nan 8.360 nan 0.000 0.448 73 V N 0.804 120.730 119.914 0.021 0.000 2.490 73 V HA -0.255 3.866 4.120 0.001 0.000 0.250 73 V C 2.075 178.180 176.094 0.018 0.000 1.061 73 V CA 2.056 64.363 62.300 0.012 0.000 1.064 73 V CB -0.191 31.632 31.823 -0.000 0.000 0.670 73 V HN 0.199 nan 8.190 nan 0.000 0.461 74 S N -0.499 115.217 115.700 0.026 0.000 2.368 74 S HA -0.189 4.281 4.470 0.001 0.000 0.224 74 S C 1.773 176.392 174.600 0.033 0.000 1.029 74 S CA 1.694 59.906 58.200 0.019 0.000 0.988 74 S CB -0.265 62.950 63.200 0.025 0.000 0.838 74 S HN 0.734 nan 8.310 nan 0.000 0.462 75 E N 0.833 121.086 120.200 0.088 0.000 2.085 75 E HA -0.222 4.129 4.350 0.001 0.000 0.194 75 E C 2.190 178.847 176.600 0.094 0.000 0.994 75 E CA 1.152 57.638 56.400 0.144 0.000 0.801 75 E CB -0.140 29.657 29.700 0.161 0.000 0.743 75 E HN 0.598 nan 8.360 nan 0.000 0.453 76 E N 0.644 120.883 120.200 0.065 0.000 2.085 76 E HA -0.226 4.124 4.350 0.001 0.000 0.194 76 E C 2.030 178.675 176.600 0.074 0.000 0.994 76 E CA 1.135 57.569 56.400 0.055 0.000 0.801 76 E CB 0.064 29.776 29.700 0.020 0.000 0.743 76 E HN 0.133 nan 8.360 nan 0.000 0.453 77 I N 1.533 122.135 120.570 0.054 0.000 2.142 77 I HA -0.271 3.899 4.170 0.001 0.000 0.240 77 I C 2.495 178.654 176.117 0.071 0.000 1.078 77 I CA 0.943 62.289 61.300 0.077 0.000 1.343 77 I CB -1.233 36.786 38.000 0.032 0.000 1.046 77 I HN 0.260 nan 8.210 nan 0.000 0.405 78 I N 0.560 121.120 120.570 -0.018 0.000 2.127 78 I HA -0.288 3.882 4.170 0.001 0.000 0.241 78 I C 2.873 178.986 176.117 -0.008 0.000 1.075 78 I CA 1.591 62.831 61.300 -0.101 0.000 1.334 78 I CB -1.649 36.155 38.000 -0.326 0.000 1.040 78 I HN 0.237 nan 8.210 nan 0.000 0.405 79 S N 0.309 116.046 115.700 0.062 0.000 2.359 79 S HA -0.298 4.173 4.470 0.001 0.000 0.223 79 S C 2.259 176.920 174.600 0.102 0.000 1.039 79 S CA 1.794 60.049 58.200 0.092 0.000 1.042 79 S CB -0.680 62.586 63.200 0.109 0.000 0.915 79 S HN 0.460 nan 8.310 nan 0.000 0.439 80 Y N 2.252 122.549 120.300 -0.004 0.000 2.128 80 Y HA -0.090 4.460 4.550 0.001 0.000 0.284 80 Y C 2.490 178.383 175.900 -0.013 0.000 1.154 80 Y CA 1.365 59.460 58.100 -0.008 0.000 1.149 80 Y CB -1.240 37.213 38.460 -0.013 0.000 0.976 80 Y HN 0.311 nan 8.280 nan 0.000 0.505 81 A N 0.406 123.153 122.820 -0.122 0.000 1.908 81 A HA -0.255 4.065 4.320 0.001 0.000 0.218 81 A C 2.256 179.731 177.584 -0.181 0.000 1.181 81 A CA 2.227 54.137 52.037 -0.211 0.000 0.627 81 A CB -0.655 18.290 19.000 -0.092 0.000 0.818 81 A HN 0.561 nan 8.150 nan 0.000 0.445 82 K N -0.989 119.350 120.400 -0.101 0.000 2.097 82 K HA -0.113 4.208 4.320 0.001 0.000 0.206 82 K C 1.930 178.483 176.600 -0.078 0.000 1.049 82 K CA 1.363 57.611 56.287 -0.065 0.000 0.933 82 K CB -0.355 32.136 32.500 -0.015 0.000 0.717 82 K HN 0.430 nan 8.250 nan 0.000 0.442 83 L N 1.351 122.516 121.223 -0.097 0.000 2.027 83 L HA -0.169 4.172 4.340 0.001 0.000 0.206 83 L C 2.045 178.832 176.870 -0.138 0.000 1.074 83 L CA 1.771 56.559 54.840 -0.087 0.000 0.745 83 L CB -0.382 41.649 42.059 -0.047 0.000 0.898 83 L HN 0.102 nan 8.230 nan 0.000 0.433 84 Q N -0.454 119.185 119.800 -0.268 0.000 2.167 84 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 84 Q C 2.184 178.087 176.000 -0.161 0.000 0.970 84 Q CA 1.688 57.331 55.803 -0.268 0.000 0.855 84 Q CB -0.067 28.381 28.738 -0.483 0.000 0.911 84 Q HN 0.576 nan 8.270 nan 0.000 0.438 85 L N -2.175 118.966 121.223 -0.137 0.000 2.500 85 L HA 0.238 4.578 4.340 0.001 0.000 0.219 85 L C 1.558 178.399 176.870 -0.048 0.000 1.057 85 L CA 0.535 55.328 54.840 -0.079 0.000 0.854 85 L CB -0.155 41.864 42.059 -0.067 0.000 1.078 85 L HN 0.287 nan 8.230 nan 0.000 0.480 86 G N 0.951 109.721 108.800 -0.050 0.000 2.270 86 G HA2 -0.333 3.627 3.960 0.001 0.000 0.268 86 G HA3 -0.333 3.627 3.960 0.001 0.000 0.268 86 G C 0.438 175.331 174.900 -0.011 0.000 0.982 86 G CA 0.563 45.648 45.100 -0.026 0.000 0.628 86 G HN 0.352 nan 8.290 nan 0.000 0.544 87 K N 0.401 120.795 120.400 -0.010 0.000 2.295 87 K HA 0.343 4.664 4.320 0.001 0.000 0.270 87 K C 0.439 177.040 176.600 0.003 0.000 1.011 87 K CA -0.403 55.888 56.287 0.007 0.000 0.953 87 K CB 0.549 33.058 32.500 0.015 0.000 0.956 87 K HN -0.082 nan 8.250 nan 0.000 0.477 88 K N 3.214 123.621 120.400 0.012 0.000 2.297 88 K HA 0.209 4.529 4.320 0.001 0.000 0.286 88 K C -0.448 176.158 176.600 0.010 0.000 1.053 88 K CA -0.042 56.253 56.287 0.013 0.000 0.940 88 K CB 0.274 32.785 32.500 0.017 0.000 1.019 88 K HN 0.476 nan 8.250 nan 0.000 0.475 89 L N 3.433 124.660 121.223 0.007 0.000 2.295 89 L HA 0.289 4.630 4.340 0.001 0.000 0.285 89 L C 0.575 177.456 176.870 0.019 0.000 1.035 89 L CA -0.948 53.889 54.840 -0.005 0.000 0.806 89 L CB 1.203 43.239 42.059 -0.039 0.000 1.214 89 L HN 0.608 nan 8.230 nan 0.000 0.426 90 N N 0.995 119.703 118.700 0.014 0.000 2.412 90 N HA -0.075 4.665 4.740 0.001 0.000 0.254 90 N C 0.369 175.920 175.510 0.068 0.000 1.232 90 N CA 0.076 53.146 53.050 0.034 0.000 0.880 90 N CB 0.731 39.229 38.487 0.018 0.000 1.076 90 N HN 0.521 nan 8.380 nan 0.000 0.458 91 D N 0.236 120.708 120.400 0.119 0.000 2.392 91 D HA -0.114 4.526 4.640 0.001 0.000 0.228 91 D C 1.362 177.805 176.300 0.237 0.000 1.003 91 D CA 0.710 54.858 54.000 0.247 0.000 0.917 91 D CB 0.078 40.990 40.800 0.187 0.000 0.890 91 D HN 0.592 nan 8.370 nan 0.000 0.532 92 S N 0.060 115.831 115.700 0.118 0.000 2.447 92 S HA -0.172 4.299 4.470 0.001 0.000 0.233 92 S C 1.918 176.568 174.600 0.083 0.000 1.006 92 S CA 0.079 58.335 58.200 0.093 0.000 0.957 92 S CB -0.258 62.972 63.200 0.050 0.000 0.773 92 S HN 0.245 nan 8.310 nan 0.000 0.507 93 I N 1.419 122.009 120.570 0.033 0.000 2.335 93 I HA -0.151 4.020 4.170 0.001 0.000 0.251 93 I C 1.898 177.955 176.117 -0.101 0.000 1.129 93 I CA 1.073 62.339 61.300 -0.056 0.000 1.402 93 I CB -0.626 37.277 38.000 -0.162 0.000 1.069 93 I HN 0.242 nan 8.210 nan 0.000 0.424 94 Y N -0.171 120.140 120.300 0.019 0.000 2.070 94 Y HA -0.265 4.285 4.550 0.001 0.000 0.280 94 Y C 2.742 178.648 175.900 0.010 0.000 1.148 94 Y CA 2.582 60.690 58.100 0.014 0.000 1.125 94 Y CB -1.113 37.356 38.460 0.014 0.000 0.975 94 Y HN 0.186 nan 8.280 nan 0.000 0.492 95 V N -1.887 118.134 119.914 0.177 0.000 2.548 95 V HA -0.162 3.959 4.120 0.001 0.000 0.249 95 V C 1.928 178.055 176.094 0.056 0.000 1.055 95 V CA 2.102 64.462 62.300 0.101 0.000 1.065 95 V CB -0.553 31.323 31.823 0.090 0.000 0.681 95 V HN 0.364 nan 8.190 nan 0.000 0.462 96 S N 0.739 116.471 115.700 0.052 0.000 2.343 96 S HA -0.150 4.321 4.470 0.001 0.000 0.219 96 S C 1.790 176.348 174.600 -0.069 0.000 1.033 96 S CA 2.100 60.325 58.200 0.042 0.000 1.014 96 S CB -0.625 62.646 63.200 0.118 0.000 0.915 96 S HN 0.590 nan 8.310 nan 0.000 0.435 97 L N 1.673 122.826 121.223 -0.118 0.000 2.046 97 L HA -0.086 4.254 4.340 0.001 0.000 0.208 97 L C 2.316 179.141 176.870 -0.075 0.000 1.077 97 L CA 1.846 56.570 54.840 -0.193 0.000 0.747 97 L CB -1.322 40.653 42.059 -0.140 0.000 0.896 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 T N -0.515 114.026 114.554 -0.021 0.000 2.746 98 T HA -0.159 4.192 4.350 0.001 0.000 0.267 98 T C 1.399 176.102 174.700 0.004 0.000 1.039 98 T CA 1.571 63.675 62.100 0.006 0.000 1.142 98 T CB -0.346 68.546 68.868 0.041 0.000 0.866 98 T HN 0.398 nan 8.240 nan 0.000 0.444 99 D N -0.077 120.328 120.400 0.009 0.000 2.149 99 D HA -0.061 4.579 4.640 0.001 0.000 0.201 99 D C 1.869 178.191 176.300 0.037 0.000 0.972 99 D CA 0.991 55.004 54.000 0.021 0.000 0.835 99 D CB -0.446 40.362 40.800 0.014 0.000 0.966 99 D HN 0.475 nan 8.370 nan 0.000 0.476 100 H N 0.802 119.813 119.070 -0.098 0.000 2.326 100 H HA -0.033 4.524 4.556 0.001 0.000 0.301 100 H C 1.920 177.258 175.328 0.018 0.000 1.081 100 H CA 1.130 57.117 56.048 -0.102 0.000 1.334 100 H CB -0.171 29.374 29.762 -0.361 0.000 1.385 100 H HN -0.066 nan 8.280 nan 0.000 0.504 101 I N 1.029 121.465 120.570 -0.223 0.000 2.179 101 I HA -0.274 3.897 4.170 0.001 0.000 0.242 101 I C 2.390 178.431 176.117 -0.127 0.000 1.088 101 I CA 1.549 62.726 61.300 -0.204 0.000 1.357 101 I CB -1.520 36.434 38.000 -0.076 0.000 1.051 101 I HN 0.526 nan 8.210 nan 0.000 0.409 102 N N 0.501 119.169 118.700 -0.053 0.000 2.069 102 N HA -0.263 4.478 4.740 0.001 0.000 0.191 102 N C 2.179 177.680 175.510 -0.015 0.000 1.031 102 N CA 1.226 54.263 53.050 -0.022 0.000 0.852 102 N CB -0.149 38.344 38.487 0.011 0.000 1.018 102 N HN 0.207 nan 8.380 nan 0.000 0.423 103 F N 1.538 121.408 119.950 -0.132 0.000 2.102 103 F HA -0.114 4.414 4.527 0.001 0.000 0.298 103 F C 2.317 178.033 175.800 -0.140 0.000 1.105 103 F CA 1.629 59.560 58.000 -0.115 0.000 1.239 103 F CB -0.532 38.410 39.000 -0.098 0.000 0.991 103 F HN 0.085 nan 8.300 nan 0.000 0.474 104 A N 1.001 123.778 122.820 -0.071 0.000 1.877 104 A HA -0.156 4.165 4.320 0.001 0.000 0.216 104 A C 2.234 179.720 177.584 -0.163 0.000 1.186 104 A CA 1.826 53.776 52.037 -0.146 0.000 0.620 104 A CB -1.065 17.798 19.000 -0.229 0.000 0.822 104 A HN 0.441 nan 8.150 nan 0.000 0.443 105 I N 0.110 120.599 120.570 -0.136 0.000 2.179 105 I HA -0.268 3.902 4.170 0.001 0.000 0.242 105 I C 2.664 178.705 176.117 -0.126 0.000 1.088 105 I CA 1.641 62.880 61.300 -0.102 0.000 1.357 105 I CB -1.585 36.371 38.000 -0.074 0.000 1.051 105 I HN 0.502 nan 8.210 nan 0.000 0.409 106 Q N -0.098 119.604 119.800 -0.163 0.000 2.084 106 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 106 Q C 2.356 178.220 176.000 -0.227 0.000 0.978 106 Q CA 1.438 57.136 55.803 -0.175 0.000 0.844 106 Q CB -0.284 28.346 28.738 -0.179 0.000 0.898 106 Q HN 0.435 nan 8.270 nan 0.000 0.426 107 R N 1.062 121.344 120.500 -0.363 0.000 2.081 107 R HA -0.157 4.183 4.340 0.001 0.000 0.235 107 R C 2.091 178.285 176.300 -0.176 0.000 1.131 107 R CA 1.489 57.378 56.100 -0.351 0.000 0.960 107 R CB -0.193 29.792 30.300 -0.524 0.000 0.856 107 R HN 0.238 nan 8.270 nan 0.000 0.436 108 N N -0.005 118.613 118.700 -0.135 0.000 2.244 108 N HA -0.152 4.588 4.740 0.001 0.000 0.183 108 N C 1.031 176.504 175.510 -0.062 0.000 1.016 108 N CA 1.044 54.053 53.050 -0.070 0.000 0.866 108 N CB 0.117 38.576 38.487 -0.047 0.000 0.980 108 N HN 0.318 nan 8.380 nan 0.000 0.430 109 Q N 0.425 120.179 119.800 -0.076 0.000 2.472 109 Q HA 0.049 4.389 4.340 0.001 0.000 0.208 109 Q C 0.856 176.822 176.000 -0.057 0.000 0.958 109 Q CA 0.597 56.364 55.803 -0.059 0.000 0.932 109 Q CB 0.126 28.827 28.738 -0.061 0.000 1.007 109 Q HN 0.431 nan 8.270 nan 0.000 0.508 110 K N -0.790 119.567 120.400 -0.071 0.000 2.358 110 K HA 0.186 4.506 4.320 0.001 0.000 0.197 110 K C 0.658 177.232 176.600 -0.043 0.000 1.025 110 K CA 0.417 56.667 56.287 -0.060 0.000 1.104 110 K CB 0.738 33.190 32.500 -0.079 0.000 0.855 110 K HN 0.233 nan 8.250 nan 0.000 0.531 111 G N 1.758 110.535 108.800 -0.038 0.000 2.143 111 G HA2 -0.259 3.701 3.960 0.001 0.000 0.249 111 G HA3 -0.259 3.701 3.960 0.001 0.000 0.249 111 G C -0.007 174.883 174.900 -0.017 0.000 0.981 111 G CA -0.092 44.994 45.100 -0.022 0.000 0.665 111 G HN 0.148 nan 8.290 nan 0.000 0.528 112 L N 0.822 122.027 121.223 -0.029 0.000 2.375 112 L HA 0.454 4.794 4.340 0.001 0.000 0.271 112 L C 0.147 177.019 176.870 0.004 0.000 1.107 112 L CA -1.012 53.818 54.840 -0.017 0.000 0.806 112 L CB 0.666 42.700 42.059 -0.041 0.000 1.146 112 L HN 0.017 nan 8.230 nan 0.000 0.447 113 D N 2.061 122.480 120.400 0.031 0.000 2.283 113 D HA 0.402 5.042 4.640 0.001 0.000 0.248 113 D C -0.496 175.862 176.300 0.098 0.000 1.072 113 D CA -0.039 53.996 54.000 0.058 0.000 0.929 113 D CB 2.270 43.107 40.800 0.060 0.000 1.182 113 D HN 0.091 nan 8.370 nan 0.000 0.433 114 I N 2.111 122.762 120.570 0.136 0.000 2.420 114 I HA 0.103 4.274 4.170 0.001 0.000 0.282 114 I C -0.228 176.038 176.117 0.247 0.000 1.019 114 I CA -0.556 60.885 61.300 0.235 0.000 1.130 114 I CB 0.943 39.109 38.000 0.277 0.000 1.262 114 I HN -0.156 nan 8.210 nan 0.000 0.454 115 K N 4.337 124.896 120.400 0.265 0.000 2.274 115 K HA 0.412 4.733 4.320 0.001 0.000 0.262 115 K C -0.552 176.184 176.600 0.227 0.000 0.961 115 K CA -0.615 55.788 56.287 0.193 0.000 0.833 115 K CB 1.717 34.300 32.500 0.139 0.000 1.102 115 K HN 0.305 nan 8.250 nan 0.000 0.436 116 N N 1.943 120.644 118.700 0.002 0.000 2.501 116 N HA 0.177 4.918 4.740 0.001 0.000 0.245 116 N C 0.334 175.803 175.510 -0.068 0.000 0.974 116 N CA -0.192 52.702 53.050 -0.259 0.000 0.941 116 N CB 1.399 39.398 38.487 -0.813 0.000 1.122 116 N HN 0.576 nan 8.380 nan 0.000 0.507 117 A N 3.791 126.636 122.820 0.042 0.000 2.172 117 A HA 0.027 4.348 4.320 0.001 0.000 0.216 117 A C 1.352 178.974 177.584 0.064 0.000 1.154 117 A CA 0.845 52.920 52.037 0.062 0.000 0.701 117 A CB -0.115 18.939 19.000 0.091 0.000 0.789 117 A HN 0.706 nan 8.150 nan 0.000 0.465 118 L N -0.611 120.633 121.223 0.034 0.000 2.965 118 L HA 0.168 4.508 4.340 0.001 0.000 0.254 118 L C 1.609 178.493 176.870 0.024 0.000 1.220 118 L CA -0.313 54.564 54.840 0.061 0.000 1.023 118 L CB 0.322 42.424 42.059 0.071 0.000 1.355 118 L HN 0.308 nan 8.230 nan 0.000 0.545 119 L N 0.327 121.546 121.223 -0.006 0.000 1.970 119 L HA -0.186 4.154 4.340 0.001 0.000 0.212 119 L C 2.195 179.050 176.870 -0.026 0.000 1.071 119 L CA 2.249 57.070 54.840 -0.032 0.000 0.751 119 L CB -0.617 41.435 42.059 -0.011 0.000 0.889 119 L HN 0.426 nan 8.230 nan 0.000 0.432 120 W N 0.808 122.037 121.300 -0.119 0.000 2.317 120 W HA -0.268 4.393 4.660 0.001 0.000 0.318 120 W C 2.360 178.805 176.519 -0.123 0.000 1.227 120 W CA 2.226 59.496 57.345 -0.125 0.000 1.269 120 W CB -0.296 29.120 29.460 -0.072 0.000 1.155 120 W HN 0.241 nan 8.180 nan 0.000 0.484 121 E N -0.545 119.619 120.200 -0.061 0.000 2.070 121 E HA -0.221 4.129 4.350 0.001 0.000 0.197 121 E C 2.175 178.576 176.600 -0.332 0.000 1.004 121 E CA 2.734 58.955 56.400 -0.298 0.000 0.805 121 E CB -0.998 28.684 29.700 -0.029 0.000 0.744 121 E HN 0.197 nan 8.360 nan 0.000 0.451 122 T N 0.741 115.197 114.554 -0.164 0.000 2.746 122 T HA -0.150 4.201 4.350 0.001 0.000 0.267 122 T C 1.607 176.174 174.700 -0.222 0.000 1.039 122 T CA 1.420 63.493 62.100 -0.045 0.000 1.142 122 T CB -0.161 68.750 68.868 0.071 0.000 0.866 122 T HN 0.125 nan 8.240 nan 0.000 0.444 123 K N 0.863 120.952 120.400 -0.519 0.000 2.103 123 K HA -0.114 4.207 4.320 0.001 0.000 0.207 123 K C 2.537 178.897 176.600 -0.401 0.000 1.048 123 K CA 1.240 57.084 56.287 -0.739 0.000 0.930 123 K CB -0.116 31.887 32.500 -0.827 0.000 0.716 123 K HN 0.457 nan 8.250 nan 0.000 0.444 124 R N 0.371 120.600 120.500 -0.451 0.000 2.223 124 R HA 0.066 4.406 4.340 0.001 0.000 0.198 124 R C 1.841 178.005 176.300 -0.227 0.000 0.984 124 R CA 0.565 56.475 56.100 -0.316 0.000 1.018 124 R CB -0.148 29.860 30.300 -0.486 0.000 0.945 124 R HN 0.112 nan 8.270 nan 0.000 0.479 125 L N -0.408 120.568 121.223 -0.411 0.000 2.463 125 L HA 0.194 4.535 4.340 0.001 0.000 0.219 125 L C 0.298 176.769 176.870 -0.666 0.000 1.088 125 L CA 0.419 54.885 54.840 -0.624 0.000 0.849 125 L CB 0.299 41.812 42.059 -0.910 0.000 1.012 125 L HN 0.110 nan 8.230 nan 0.000 0.468 126 Y N -1.186 119.073 120.300 -0.068 0.000 2.470 126 Y HA 0.216 4.767 4.550 0.001 0.000 0.352 126 Y C 1.072 177.006 175.900 0.057 0.000 0.967 126 Y CA -0.643 57.452 58.100 -0.007 0.000 1.121 126 Y CB 0.567 39.023 38.460 -0.006 0.000 1.149 126 Y HN -0.199 nan 8.280 nan 0.000 0.641 127 K N 0.683 121.173 120.400 0.149 0.000 2.001 127 K HA -0.195 4.125 4.320 0.001 0.000 0.214 127 K C 1.327 178.029 176.600 0.170 0.000 1.050 127 K CA 2.210 58.586 56.287 0.148 0.000 0.934 127 K CB -0.022 32.538 32.500 0.101 0.000 0.718 127 K HN 0.441 nan 8.250 nan 0.000 0.443 128 D N 0.138 120.609 120.400 0.119 0.000 2.104 128 D HA -0.145 4.495 4.640 0.001 0.000 0.194 128 D C 1.856 178.204 176.300 0.079 0.000 0.994 128 D CA 1.265 55.306 54.000 0.068 0.000 0.830 128 D CB -0.181 40.632 40.800 0.022 0.000 0.959 128 D HN 0.244 nan 8.370 nan 0.000 0.452 129 E N -0.084 120.184 120.200 0.113 0.000 2.106 129 E HA -0.103 4.247 4.350 0.001 0.000 0.192 129 E C 1.769 178.450 176.600 0.134 0.000 0.984 129 E CA 0.294 56.746 56.400 0.088 0.000 0.806 129 E CB -0.383 29.350 29.700 0.056 0.000 0.750 129 E HN 0.257 nan 8.360 nan 0.000 0.458 130 F N 1.003 120.994 119.950 0.069 0.000 2.186 130 F HA -0.083 4.444 4.527 0.001 0.000 0.299 130 F C 2.077 177.916 175.800 0.064 0.000 1.090 130 F CA 1.167 59.206 58.000 0.065 0.000 1.307 130 F CB -0.402 38.634 39.000 0.060 0.000 1.019 130 F HN 0.020 nan 8.300 nan 0.000 0.489 131 A N 0.684 123.552 122.820 0.080 0.000 1.908 131 A HA -0.182 4.139 4.320 0.001 0.000 0.218 131 A C 2.290 179.865 177.584 -0.015 0.000 1.181 131 A CA 2.094 54.139 52.037 0.013 0.000 0.627 131 A CB -1.208 17.837 19.000 0.075 0.000 0.818 131 A HN 0.483 nan 8.150 nan 0.000 0.445 132 I N -0.425 120.158 120.570 0.022 0.000 2.252 132 I HA -0.173 3.998 4.170 0.001 0.000 0.245 132 I C 2.699 178.835 176.117 0.032 0.000 1.102 132 I CA 1.048 62.406 61.300 0.096 0.000 1.385 132 I CB -0.594 37.427 38.000 0.034 0.000 1.064 132 I HN 0.390 nan 8.210 nan 0.000 0.414 133 G N 0.962 109.716 108.800 -0.077 0.000 2.440 133 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 133 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 133 G C 1.745 176.528 174.900 -0.195 0.000 1.154 133 G CA 0.531 45.561 45.100 -0.117 0.000 0.767 133 G HN 0.198 nan 8.290 nan 0.000 0.552 134 K N 0.380 120.565 120.400 -0.358 0.000 2.009 134 K HA -0.122 4.198 4.320 0.001 0.000 0.210 134 K C 2.340 178.864 176.600 -0.128 0.000 1.049 134 K CA 1.476 57.589 56.287 -0.291 0.000 0.929 134 K CB -0.353 31.957 32.500 -0.317 0.000 0.714 134 K HN 0.314 nan 8.250 nan 0.000 0.440 135 E N 1.192 121.347 120.200 -0.075 0.000 2.085 135 E HA -0.149 4.202 4.350 0.001 0.000 0.194 135 E C 1.751 178.301 176.600 -0.082 0.000 0.994 135 E CA 1.621 57.978 56.400 -0.071 0.000 0.801 135 E CB -0.289 29.392 29.700 -0.031 0.000 0.743 135 E HN 0.271 nan 8.360 nan 0.000 0.453 136 A N 0.406 123.205 122.820 -0.034 0.000 1.978 136 A HA -0.149 4.172 4.320 0.001 0.000 0.220 136 A C 2.312 179.879 177.584 -0.029 0.000 1.170 136 A CA 1.495 53.520 52.037 -0.019 0.000 0.636 136 A CB -0.683 18.328 19.000 0.019 0.000 0.810 136 A HN 0.365 nan 8.150 nan 0.000 0.448 137 L N -0.756 120.446 121.223 -0.035 0.000 2.217 137 L HA -0.110 4.230 4.340 0.001 0.000 0.211 137 L C 2.420 179.270 176.870 -0.033 0.000 1.107 137 L CA 0.614 55.440 54.840 -0.024 0.000 0.783 137 L CB -0.464 41.582 42.059 -0.021 0.000 0.919 137 L HN 0.248 nan 8.230 nan 0.000 0.442 138 V N -0.191 119.692 119.914 -0.052 0.000 2.270 138 V HA -0.292 3.829 4.120 0.001 0.000 0.245 138 V C 2.493 178.552 176.094 -0.059 0.000 1.043 138 V CA 1.783 64.050 62.300 -0.056 0.000 1.014 138 V CB -0.364 31.414 31.823 -0.074 0.000 0.645 138 V HN 0.367 nan 8.190 nan 0.000 0.447 139 M N -0.481 119.073 119.600 -0.075 0.000 2.106 139 M HA -0.182 4.298 4.480 0.001 0.000 0.259 139 M C 2.153 178.428 176.300 -0.042 0.000 1.068 139 M CA 1.662 56.920 55.300 -0.070 0.000 1.100 139 M CB -0.552 31.999 32.600 -0.081 0.000 1.351 139 M HN 0.236 nan 8.290 nan 0.000 0.404 140 V N 0.130 120.025 119.914 -0.031 0.000 2.548 140 V HA -0.215 3.905 4.120 0.001 0.000 0.249 140 V C 2.303 178.385 176.094 -0.021 0.000 1.055 140 V CA 1.621 63.908 62.300 -0.022 0.000 1.065 140 V CB -0.617 31.197 31.823 -0.015 0.000 0.681 140 V HN 0.379 nan 8.190 nan 0.000 0.462 141 K N 1.279 121.665 120.400 -0.023 0.000 2.025 141 K HA -0.112 4.208 4.320 0.001 0.000 0.207 141 K C 1.810 178.398 176.600 -0.021 0.000 1.049 141 K CA 1.648 57.923 56.287 -0.019 0.000 0.933 141 K CB -0.427 32.061 32.500 -0.019 0.000 0.714 141 K HN 0.403 nan 8.250 nan 0.000 0.438 142 N N 0.556 119.240 118.700 -0.026 0.000 2.309 142 N HA -0.124 4.616 4.740 0.001 0.000 0.182 142 N C 1.420 176.917 175.510 -0.021 0.000 1.018 142 N CA 1.023 54.058 53.050 -0.025 0.000 0.876 142 N CB -0.018 38.450 38.487 -0.032 0.000 0.972 142 N HN 0.338 nan 8.380 nan 0.000 0.434 143 K N 0.281 120.668 120.400 -0.021 0.000 2.211 143 K HA 0.024 4.345 4.320 0.001 0.000 0.201 143 K C 1.506 178.098 176.600 -0.014 0.000 1.052 143 K CA 1.160 57.437 56.287 -0.017 0.000 0.973 143 K CB 0.243 32.734 32.500 -0.015 0.000 0.766 143 K HN 0.236 nan 8.250 nan 0.000 0.466 144 T N -4.782 109.763 114.554 -0.016 0.000 2.959 144 T HA 0.261 4.611 4.350 0.001 0.000 0.254 144 T C 1.345 176.036 174.700 -0.015 0.000 1.003 144 T CA 0.426 62.516 62.100 -0.016 0.000 0.950 144 T CB 0.769 69.626 68.868 -0.018 0.000 1.090 144 T HN 0.279 nan 8.240 nan 0.000 0.503 145 G N 1.147 109.938 108.800 -0.015 0.000 2.179 145 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 145 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 145 G C 0.085 174.978 174.900 -0.013 0.000 0.977 145 G CA 0.085 45.177 45.100 -0.013 0.000 0.641 145 G HN 0.745 nan 8.290 nan 0.000 0.533 146 V N 1.608 121.514 119.914 -0.014 0.000 2.498 146 V HA 0.536 4.656 4.120 0.001 0.000 0.279 146 V C 0.670 176.759 176.094 -0.009 0.000 1.048 146 V CA 0.151 62.443 62.300 -0.014 0.000 0.967 146 V CB 1.710 33.522 31.823 -0.019 0.000 0.988 146 V HN 0.309 nan 8.190 nan 0.000 0.473 147 S N 6.593 122.291 115.700 -0.004 0.000 2.404 147 S HA 0.546 5.016 4.470 0.001 0.000 0.309 147 S C -0.254 174.353 174.600 0.011 0.000 1.076 147 S CA -0.406 57.796 58.200 0.003 0.000 1.095 147 S CB 0.136 63.340 63.200 0.005 0.000 0.972 147 S HN 0.464 nan 8.310 nan 0.000 0.484 148 L N 5.185 126.419 121.223 0.018 0.000 2.360 148 L HA 0.521 4.862 4.340 0.001 0.000 0.271 148 L C -1.702 175.199 176.870 0.051 0.000 1.057 148 L CA -2.138 52.724 54.840 0.037 0.000 0.803 148 L CB 0.627 42.713 42.059 0.045 0.000 1.207 148 L HN 0.348 nan 8.230 nan 0.000 0.445 149 P HA 0.023 nan 4.420 nan 0.000 0.274 149 P C 0.111 177.466 177.300 0.091 0.000 1.246 149 P CA -0.393 62.753 63.100 0.077 0.000 0.795 149 P CB 0.883 32.634 31.700 0.086 0.000 1.006 150 E N 0.306 120.563 120.200 0.094 0.000 2.267 150 E HA -0.228 4.123 4.350 0.001 0.000 0.197 150 E C 0.766 177.453 176.600 0.146 0.000 0.998 150 E CA 1.400 57.877 56.400 0.127 0.000 0.830 150 E CB -0.183 29.618 29.700 0.168 0.000 0.751 150 E HN 0.391 nan 8.360 nan 0.000 0.491 151 D N 0.329 120.790 120.400 0.101 0.000 2.149 151 D HA -0.171 4.469 4.640 0.001 0.000 0.198 151 D C 1.754 178.070 176.300 0.027 0.000 0.990 151 D CA 0.930 54.940 54.000 0.016 0.000 0.839 151 D CB 0.051 40.873 40.800 0.036 0.000 0.948 151 D HN 0.113 nan 8.370 nan 0.000 0.460 152 E N 0.208 120.522 120.200 0.190 0.000 2.150 152 E HA -0.051 4.299 4.350 0.001 0.000 0.193 152 E C 2.129 178.873 176.600 0.240 0.000 0.985 152 E CA 0.612 57.209 56.400 0.328 0.000 0.814 152 E CB -0.226 29.633 29.700 0.265 0.000 0.752 152 E HN 0.280 nan 8.360 nan 0.000 0.466 153 A N 0.712 123.603 122.820 0.117 0.000 1.933 153 A HA -0.083 4.237 4.320 0.001 0.000 0.218 153 A C 2.420 180.066 177.584 0.102 0.000 1.175 153 A CA 1.818 53.849 52.037 -0.009 0.000 0.628 153 A CB -0.870 17.971 19.000 -0.264 0.000 0.814 153 A HN 0.328 nan 8.150 nan 0.000 0.444 154 G N -1.493 107.441 108.800 0.224 0.000 2.408 154 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 154 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 154 G C 1.444 176.414 174.900 0.116 0.000 1.150 154 G CA 0.887 46.118 45.100 0.219 0.000 0.776 154 G HN 0.504 nan 8.290 nan 0.000 0.542 155 F N -0.010 120.041 119.950 0.168 0.000 2.186 155 F HA 0.032 4.560 4.527 0.001 0.000 0.299 155 F C 2.475 178.338 175.800 0.104 0.000 1.090 155 F CA -0.027 58.028 58.000 0.091 0.000 1.307 155 F CB 0.031 39.101 39.000 0.117 0.000 1.019 155 F HN 0.037 nan 8.300 nan 0.000 0.489 156 I N 0.349 121.115 120.570 0.326 0.000 2.252 156 I HA -0.237 3.934 4.170 0.001 0.000 0.245 156 I C 2.584 178.793 176.117 0.153 0.000 1.102 156 I CA 1.287 62.719 61.300 0.220 0.000 1.385 156 I CB -1.094 37.001 38.000 0.158 0.000 1.064 156 I HN 0.029 nan 8.210 nan 0.000 0.414 157 A N 0.255 123.153 122.820 0.131 0.000 1.908 157 A HA -0.178 4.143 4.320 0.001 0.000 0.218 157 A C 2.326 179.908 177.584 -0.002 0.000 1.181 157 A CA 1.610 53.700 52.037 0.089 0.000 0.627 157 A CB -0.997 18.123 19.000 0.200 0.000 0.818 157 A HN 0.412 nan 8.150 nan 0.000 0.445 158 L N -1.565 119.662 121.223 0.007 0.000 2.141 158 L HA -0.158 4.182 4.340 0.001 0.000 0.209 158 L C 2.578 179.335 176.870 -0.189 0.000 1.094 158 L CA 1.016 55.776 54.840 -0.134 0.000 0.763 158 L CB -0.673 41.348 42.059 -0.063 0.000 0.908 158 L HN 0.490 nan 8.230 nan 0.000 0.437 159 H N -0.166 118.846 119.070 -0.097 0.000 2.389 159 H HA -0.088 4.468 4.556 0.001 0.000 0.299 159 H C 2.381 177.641 175.328 -0.114 0.000 1.081 159 H CA 1.591 57.571 56.048 -0.114 0.000 1.345 159 H CB 0.218 29.915 29.762 -0.109 0.000 1.393 159 H HN 0.354 nan 8.280 nan 0.000 0.520 160 I N -0.082 120.490 120.570 0.002 0.000 2.202 160 I HA -0.216 3.954 4.170 0.001 0.000 0.242 160 I C 2.533 178.580 176.117 -0.115 0.000 1.091 160 I CA 0.588 61.858 61.300 -0.052 0.000 1.368 160 I CB -0.191 37.782 38.000 -0.044 0.000 1.058 160 I HN -0.019 nan 8.210 nan 0.000 0.410 161 V N 1.082 120.873 119.914 -0.206 0.000 2.332 161 V HA -0.343 3.778 4.120 0.001 0.000 0.248 161 V C 2.062 178.019 176.094 -0.228 0.000 1.055 161 V CA 2.288 64.400 62.300 -0.313 0.000 1.038 161 V CB -1.034 30.391 31.823 -0.664 0.000 0.651 161 V HN 0.477 nan 8.190 nan 0.000 0.450 162 N N 0.038 118.614 118.700 -0.206 0.000 2.036 162 N HA -0.219 4.521 4.740 0.001 0.000 0.195 162 N C 1.902 177.353 175.510 -0.097 0.000 1.037 162 N CA 1.365 54.320 53.050 -0.159 0.000 0.855 162 N CB -0.266 38.116 38.487 -0.176 0.000 1.033 162 N HN 0.500 nan 8.380 nan 0.000 0.423 163 A N 1.001 123.777 122.820 -0.073 0.000 2.019 163 A HA -0.152 4.169 4.320 0.001 0.000 0.219 163 A C 1.891 179.454 177.584 -0.035 0.000 1.164 163 A CA 1.248 53.259 52.037 -0.043 0.000 0.644 163 A CB -0.300 18.675 19.000 -0.041 0.000 0.805 163 A HN 0.348 nan 8.150 nan 0.000 0.449 164 E N -0.375 119.794 120.200 -0.051 0.000 2.072 164 E HA -0.050 4.301 4.350 0.001 0.000 0.190 164 E C 1.419 178.021 176.600 0.004 0.000 0.982 164 E CA 0.996 57.382 56.400 -0.024 0.000 0.803 164 E CB -0.155 29.520 29.700 -0.042 0.000 0.755 164 E HN 0.614 nan 8.360 nan 0.000 0.453 165 L N 0.269 121.479 121.223 -0.023 0.000 2.592 165 L HA 0.130 4.470 4.340 0.001 0.000 0.227 165 L C -0.425 176.445 176.870 0.000 0.000 1.127 165 L CA -0.096 54.750 54.840 0.010 0.000 0.884 165 L CB -0.396 41.643 42.059 -0.034 0.000 1.065 165 L HN 0.114 nan 8.230 nan 0.000 0.457 166 N N 0.535 119.226 118.700 -0.016 0.000 2.727 166 N HA -0.161 4.580 4.740 0.001 0.000 0.251 166 N C -0.489 175.003 175.510 -0.031 0.000 1.040 166 N CA 0.435 53.475 53.050 -0.016 0.000 0.712 166 N CB -0.746 37.738 38.487 -0.004 0.000 0.912 166 N HN 0.378 nan 8.380 nan 0.000 0.545 167 E N 0.348 120.516 120.200 -0.052 0.000 2.355 167 E HA 0.439 4.790 4.350 0.001 0.000 0.261 167 E C -0.154 176.395 176.600 -0.085 0.000 0.943 167 E CA -0.573 55.785 56.400 -0.071 0.000 0.806 167 E CB 1.325 30.970 29.700 -0.091 0.000 1.286 167 E HN 0.204 nan 8.360 nan 0.000 0.424 168 E N 0.654 120.796 120.200 -0.097 0.000 2.221 168 E HA 0.210 4.561 4.350 0.001 0.000 0.268 168 E C 1.174 177.688 176.600 -0.143 0.000 0.933 168 E CA -0.699 55.638 56.400 -0.106 0.000 0.809 168 E CB 1.244 30.894 29.700 -0.084 0.000 1.190 168 E HN 0.280 nan 8.360 nan 0.000 0.406 169 M N 1.250 120.747 119.600 -0.171 0.000 2.103 169 M HA -0.161 4.319 4.480 0.001 0.000 0.255 169 M C -0.965 175.246 176.300 -0.149 0.000 1.074 169 M CA 2.241 57.425 55.300 -0.194 0.000 1.090 169 M CB -2.125 30.339 32.600 -0.226 0.000 1.325 169 M HN 0.357 nan 8.290 nan 0.000 0.403 170 P HA -0.131 nan 4.420 nan 0.000 0.215 170 P C 1.101 178.292 177.300 -0.183 0.000 1.157 170 P CA 1.456 64.482 63.100 -0.124 0.000 0.874 170 P CB -0.160 31.478 31.700 -0.104 0.000 0.790 171 N N -1.267 117.307 118.700 -0.210 0.000 2.188 171 N HA -0.093 4.648 4.740 0.001 0.000 0.184 171 N C 1.606 176.949 175.510 -0.278 0.000 1.018 171 N CA 0.540 53.404 53.050 -0.309 0.000 0.858 171 N CB -0.806 37.544 38.487 -0.227 0.000 0.989 171 N HN -0.005 nan 8.380 nan 0.000 0.426 172 I N 0.907 121.365 120.570 -0.187 0.000 2.315 172 I HA -0.133 4.038 4.170 0.001 0.000 0.248 172 I C 1.577 177.636 176.117 -0.097 0.000 1.117 172 I CA 1.026 62.239 61.300 -0.145 0.000 1.404 172 I CB -0.479 37.420 38.000 -0.168 0.000 1.071 172 I HN 0.165 nan 8.210 nan 0.000 0.419 173 I N 0.793 121.303 120.570 -0.100 0.000 2.252 173 I HA -0.316 3.854 4.170 0.001 0.000 0.245 173 I C 2.077 178.169 176.117 -0.041 0.000 1.102 173 I CA 1.036 62.316 61.300 -0.033 0.000 1.385 173 I CB -0.485 37.506 38.000 -0.015 0.000 1.064 173 I HN 0.251 nan 8.210 nan 0.000 0.414 174 N N 1.037 119.625 118.700 -0.188 0.000 2.142 174 N HA -0.097 4.644 4.740 0.001 0.000 0.186 174 N C 1.933 177.324 175.510 -0.199 0.000 1.023 174 N CA 1.324 54.194 53.050 -0.299 0.000 0.852 174 N CB -0.266 37.663 38.487 -0.931 0.000 0.998 174 N HN 0.331 nan 8.380 nan 0.000 0.424 175 I N 0.940 121.395 120.570 -0.191 0.000 2.163 175 I HA -0.255 3.916 4.170 0.001 0.000 0.243 175 I C 1.951 178.116 176.117 0.080 0.000 1.085 175 I CA 1.144 62.470 61.300 0.044 0.000 1.347 175 I CB -0.457 37.547 38.000 0.006 0.000 1.044 175 I HN 0.115 nan 8.210 nan 0.000 0.408 176 T N 0.605 115.207 114.554 0.080 0.000 2.746 176 T HA -0.175 4.176 4.350 0.001 0.000 0.267 176 T C 1.867 176.621 174.700 0.090 0.000 1.039 176 T CA 1.228 63.387 62.100 0.098 0.000 1.142 176 T CB -0.155 68.811 68.868 0.164 0.000 0.866 176 T HN 0.316 nan 8.240 nan 0.000 0.444 177 K N 0.596 121.080 120.400 0.140 0.000 2.097 177 K HA -0.011 4.309 4.320 0.001 0.000 0.206 177 K C 2.324 179.087 176.600 0.272 0.000 1.049 177 K CA 0.829 57.243 56.287 0.212 0.000 0.933 177 K CB -0.379 32.294 32.500 0.289 0.000 0.717 177 K HN 0.171 nan 8.250 nan 0.000 0.442 178 V N 1.719 121.808 119.914 0.293 0.000 2.358 178 V HA -0.252 3.868 4.120 0.001 0.000 0.246 178 V C 2.257 178.476 176.094 0.210 0.000 1.047 178 V CA 1.630 64.147 62.300 0.361 0.000 1.035 178 V CB -0.375 31.613 31.823 0.276 0.000 0.658 178 V HN 0.318 nan 8.190 nan 0.000 0.452 179 M N -0.590 119.070 119.600 0.101 0.000 2.080 179 M HA -0.264 4.216 4.480 0.001 0.000 0.260 179 M C 2.386 178.689 176.300 0.006 0.000 1.068 179 M CA 2.279 57.572 55.300 -0.012 0.000 1.109 179 M CB -0.515 32.013 32.600 -0.120 0.000 1.342 179 M HN 0.295 nan 8.290 nan 0.000 0.405 180 Q N 0.775 120.593 119.800 0.030 0.000 2.084 180 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 180 Q C 1.768 177.821 176.000 0.089 0.000 0.978 180 Q CA 1.903 57.748 55.803 0.069 0.000 0.844 180 Q CB -0.219 28.583 28.738 0.106 0.000 0.898 180 Q HN 0.360 nan 8.270 nan 0.000 0.426 181 E N -0.415 119.804 120.200 0.032 0.000 2.110 181 E HA -0.143 4.208 4.350 0.001 0.000 0.193 181 E C 1.576 178.144 176.600 -0.053 0.000 0.988 181 E CA 1.174 57.492 56.400 -0.137 0.000 0.804 181 E CB -0.340 29.013 29.700 -0.579 0.000 0.745 181 E HN 0.439 nan 8.360 nan 0.000 0.458 182 I N 0.260 120.861 120.570 0.051 0.000 2.179 182 I HA -0.233 3.937 4.170 0.001 0.000 0.242 182 I C 2.239 178.501 176.117 0.242 0.000 1.088 182 I CA 1.013 62.390 61.300 0.129 0.000 1.357 182 I CB -0.553 37.509 38.000 0.102 0.000 1.051 182 I HN 0.168 nan 8.210 nan 0.000 0.409 183 L N -0.706 120.679 121.223 0.270 0.000 2.012 183 L HA -0.248 4.092 4.340 0.001 0.000 0.210 183 L C 2.563 179.651 176.870 0.363 0.000 1.073 183 L CA 1.416 56.523 54.840 0.445 0.000 0.748 183 L CB -0.689 41.608 42.059 0.397 0.000 0.891 183 L HN 0.175 nan 8.230 nan 0.000 0.431 184 S N -0.143 115.699 115.700 0.237 0.000 2.368 184 S HA -0.110 4.360 4.470 0.001 0.000 0.225 184 S C 1.962 176.671 174.600 0.183 0.000 1.030 184 S CA 1.004 59.310 58.200 0.176 0.000 0.999 184 S CB -0.136 63.119 63.200 0.091 0.000 0.844 184 S HN 0.226 nan 8.310 nan 0.000 0.459 185 I N 1.351 122.015 120.570 0.156 0.000 2.226 185 I HA -0.110 4.061 4.170 0.001 0.000 0.245 185 I C 2.283 178.550 176.117 0.250 0.000 1.100 185 I CA 1.086 62.491 61.300 0.174 0.000 1.374 185 I CB -1.474 36.583 38.000 0.094 0.000 1.057 185 I HN 0.163 nan 8.210 nan 0.000 0.413 186 V N 1.199 121.290 119.914 0.295 0.000 2.237 186 V HA -0.279 3.842 4.120 0.001 0.000 0.245 186 V C 2.534 178.826 176.094 0.331 0.000 1.046 186 V CA 1.819 64.356 62.300 0.395 0.000 1.007 186 V CB -0.703 31.377 31.823 0.428 0.000 0.638 186 V HN 0.356 nan 8.190 nan 0.000 0.445 187 K N -0.875 119.613 120.400 0.147 0.000 2.044 187 K HA -0.250 4.071 4.320 0.001 0.000 0.210 187 K C 2.212 178.891 176.600 0.132 0.000 1.049 187 K CA 2.185 58.453 56.287 -0.031 0.000 0.927 187 K CB -0.413 32.050 32.500 -0.061 0.000 0.713 187 K HN 0.492 nan 8.250 nan 0.000 0.443 188 Y N 0.456 120.789 120.300 0.055 0.000 2.439 188 Y HA -0.159 4.391 4.550 0.001 0.000 0.292 188 Y C 2.156 178.083 175.900 0.045 0.000 1.130 188 Y CA 1.244 59.368 58.100 0.040 0.000 1.254 188 Y CB -0.165 38.321 38.460 0.043 0.000 1.000 188 Y HN 0.185 nan 8.280 nan 0.000 0.554 189 H N -1.600 117.449 119.070 -0.036 0.000 2.355 189 H HA 0.021 4.577 4.556 0.001 0.000 0.303 189 H C 1.182 176.280 175.328 -0.384 0.000 1.061 189 H CA 1.912 57.805 56.048 -0.260 0.000 1.368 189 H CB -0.394 29.209 29.762 -0.265 0.000 1.412 189 H HN 0.211 nan 8.280 nan 0.000 0.523 190 F N 0.626 120.553 119.950 -0.038 0.000 2.765 190 F HA 0.203 4.731 4.527 0.001 0.000 0.302 190 F C 0.517 176.238 175.800 -0.132 0.000 1.111 190 F CA -0.018 57.920 58.000 -0.104 0.000 1.359 190 F CB 0.374 39.339 39.000 -0.058 0.000 1.097 190 F HN -0.127 nan 8.300 nan 0.000 0.577 191 K N 1.241 121.638 120.400 -0.005 0.000 3.148 191 K HA -0.212 4.108 4.320 0.001 0.000 0.267 191 K C -0.316 176.266 176.600 -0.030 0.000 0.996 191 K CA 0.413 56.679 56.287 -0.036 0.000 0.737 191 K CB -1.750 30.705 32.500 -0.075 0.000 1.308 191 K HN 0.503 nan 8.250 nan 0.000 0.470 192 I N -0.425 120.102 120.570 -0.071 0.000 2.750 192 I HA 0.272 4.442 4.170 0.001 0.000 0.308 192 I C -0.153 175.812 176.117 -0.254 0.000 1.016 192 I CA -0.760 60.439 61.300 -0.169 0.000 1.098 192 I CB 1.731 39.568 38.000 -0.271 0.000 1.279 192 I HN -0.017 nan 8.210 nan 0.000 0.454 193 E N 5.815 125.897 120.200 -0.197 0.000 2.155 193 E HA 0.334 4.684 4.350 0.001 0.000 0.264 193 E C -1.509 175.048 176.600 -0.072 0.000 0.886 193 E CA -0.466 55.855 56.400 -0.132 0.000 0.752 193 E CB 1.317 30.991 29.700 -0.044 0.000 1.133 193 E HN 0.421 nan 8.360 nan 0.000 0.414 194 F N 2.798 122.720 119.950 -0.047 0.000 2.412 194 F HA 0.222 4.749 4.527 0.001 0.000 0.348 194 F C 1.383 177.046 175.800 -0.227 0.000 1.102 194 F CA -0.380 57.543 58.000 -0.129 0.000 1.196 194 F CB 1.015 39.928 39.000 -0.145 0.000 1.144 194 F HN 0.317 nan 8.300 nan 0.000 0.541 199 L N 1.370 122.636 121.223 0.072 0.000 3.277 199 L HA 0.365 4.706 4.340 0.001 0.000 0.178 199 L C 1.405 178.265 176.870 -0.016 0.000 1.384 199 L CA -0.397 54.422 54.840 -0.034 0.000 1.254 199 L CB -0.431 41.557 42.059 -0.119 0.000 1.593 199 L HN 0.728 nan 8.230 nan 0.000 0.748 200 H N -0.508 118.627 119.070 0.107 0.000 2.563 200 H HA -0.099 4.457 4.556 0.001 0.000 0.272 200 H C 1.645 177.039 175.328 0.110 0.000 1.005 200 H CA 0.663 56.770 56.048 0.098 0.000 1.171 200 H CB 0.138 29.926 29.762 0.043 0.000 1.351 200 H HN 0.329 nan 8.280 nan 0.000 0.602 201 Y N 0.955 121.289 120.300 0.055 0.000 2.114 201 Y HA -0.328 4.223 4.550 0.001 0.000 0.284 201 Y C 2.537 178.463 175.900 0.043 0.000 1.143 201 Y CA 1.528 59.603 58.100 -0.043 0.000 1.135 201 Y CB -0.777 37.641 38.460 -0.070 0.000 0.980 201 Y HN 0.086 nan 8.280 nan 0.000 0.499 202 Y N 1.341 121.593 120.300 -0.079 0.000 2.128 202 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 202 Y C 2.407 178.240 175.900 -0.112 0.000 1.154 202 Y CA 2.147 60.146 58.100 -0.168 0.000 1.149 202 Y CB -0.422 38.007 38.460 -0.053 0.000 0.976 202 Y HN 0.003 nan 8.280 nan 0.000 0.505 203 R N -0.672 119.810 120.500 -0.030 0.000 2.091 203 R HA -0.216 4.124 4.340 0.001 0.000 0.238 203 R C 2.238 178.568 176.300 0.050 0.000 1.136 203 R CA 1.761 57.857 56.100 -0.006 0.000 0.959 203 R CB -1.536 28.914 30.300 0.250 0.000 0.856 203 R HN 0.452 nan 8.270 nan 0.000 0.437 204 F N 1.648 121.542 119.950 -0.094 0.000 2.084 204 F HA -0.153 4.374 4.527 0.001 0.000 0.296 204 F C 2.293 177.962 175.800 -0.219 0.000 1.111 204 F CA 0.964 58.904 58.000 -0.101 0.000 1.224 204 F CB -0.541 38.341 39.000 -0.197 0.000 0.991 204 F HN -0.300 nan 8.300 nan 0.000 0.471 205 V N 0.140 119.754 119.914 -0.500 0.000 2.252 205 V HA -0.378 3.743 4.120 0.001 0.000 0.249 205 V C 2.369 178.131 176.094 -0.554 0.000 1.056 205 V CA 2.548 64.459 62.300 -0.648 0.000 1.022 205 V CB -1.408 29.964 31.823 -0.752 0.000 0.641 205 V HN 0.432 nan 8.190 nan 0.000 0.445 206 T N -1.183 113.004 114.554 -0.613 0.000 2.665 206 T HA -0.273 4.078 4.350 0.001 0.000 0.268 206 T C 1.843 176.348 174.700 -0.325 0.000 1.035 206 T CA 1.937 63.703 62.100 -0.557 0.000 1.151 206 T CB -0.474 67.975 68.868 -0.699 0.000 0.862 206 T HN 0.520 nan 8.240 nan 0.000 0.438 207 H N 0.793 119.745 119.070 -0.196 0.000 2.387 207 H HA 0.048 4.604 4.556 0.001 0.000 0.299 207 H C 2.368 177.645 175.328 -0.084 0.000 1.090 207 H CA 1.040 57.057 56.048 -0.051 0.000 1.332 207 H CB -0.456 29.209 29.762 -0.161 0.000 1.386 207 H HN 0.318 nan 8.280 nan 0.000 0.516 208 L N 0.487 121.586 121.223 -0.207 0.000 2.046 208 L HA -0.185 4.156 4.340 0.001 0.000 0.208 208 L C 2.725 179.542 176.870 -0.087 0.000 1.077 208 L CA 1.235 55.949 54.840 -0.210 0.000 0.747 208 L CB -0.382 41.404 42.059 -0.455 0.000 0.896 208 L HN 0.165 nan 8.230 nan 0.000 0.432 209 K N 0.480 120.738 120.400 -0.237 0.000 2.020 209 K HA -0.215 4.105 4.320 0.001 0.000 0.212 209 K C 2.095 178.523 176.600 -0.286 0.000 1.050 209 K CA 1.909 58.017 56.287 -0.298 0.000 0.929 209 K CB -0.234 31.969 32.500 -0.495 0.000 0.714 209 K HN 0.129 nan 8.250 nan 0.000 0.443 210 F N -0.395 119.529 119.950 -0.044 0.000 2.325 210 F HA -0.072 4.455 4.527 0.001 0.000 0.299 210 F C 2.084 177.818 175.800 -0.110 0.000 1.090 210 F CA 0.411 58.369 58.000 -0.070 0.000 1.392 210 F CB -0.209 38.750 39.000 -0.069 0.000 1.053 210 F HN 0.081 nan 8.300 nan 0.000 0.521 211 F N 1.046 120.951 119.950 -0.075 0.000 2.102 211 F HA -0.164 4.363 4.527 0.001 0.000 0.298 211 F C 2.336 178.019 175.800 -0.195 0.000 1.105 211 F CA 1.410 59.279 58.000 -0.217 0.000 1.239 211 F CB -0.503 38.387 39.000 -0.183 0.000 0.991 211 F HN -0.101 nan 8.300 nan 0.000 0.474 212 A N -0.066 122.724 122.820 -0.050 0.000 1.930 212 A HA -0.237 4.083 4.320 0.001 0.000 0.217 212 A C 2.224 179.714 177.584 -0.157 0.000 1.175 212 A CA 1.651 53.602 52.037 -0.142 0.000 0.627 212 A CB -1.053 17.989 19.000 0.070 0.000 0.815 212 A HN 0.635 nan 8.150 nan 0.000 0.443 213 Q N -0.365 119.392 119.800 -0.072 0.000 2.050 213 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 213 Q C 2.262 178.180 176.000 -0.136 0.000 0.980 213 Q CA 1.654 57.443 55.803 -0.024 0.000 0.840 213 Q CB -0.154 28.598 28.738 0.023 0.000 0.898 213 Q HN 0.648 nan 8.270 nan 0.000 0.424 214 R N -0.192 120.162 120.500 -0.244 0.000 2.120 214 R HA -0.144 4.197 4.340 0.001 0.000 0.234 214 R C 2.317 178.303 176.300 -0.524 0.000 1.123 214 R CA 1.027 56.916 56.100 -0.353 0.000 0.975 214 R CB -0.257 29.805 30.300 -0.398 0.000 0.866 214 R HN 0.256 nan 8.270 nan 0.000 0.446 215 L N -0.531 120.272 121.223 -0.699 0.000 2.083 215 L HA -0.106 4.235 4.340 0.001 0.000 0.209 215 L C 1.538 177.873 176.870 -0.892 0.000 1.083 215 L CA 1.728 55.988 54.840 -0.968 0.000 0.752 215 L CB -0.164 41.190 42.059 -1.175 0.000 0.899 215 L HN 0.061 nan 8.230 nan 0.000 0.433 216 F N -1.133 118.585 119.950 -0.387 0.000 2.765 216 F HA 0.046 4.573 4.527 0.001 0.000 0.302 216 F C 1.776 177.448 175.800 -0.214 0.000 1.111 216 F CA 0.446 58.276 58.000 -0.283 0.000 1.359 216 F CB -0.194 38.662 39.000 -0.241 0.000 1.097 216 F HN 0.355 nan 8.300 nan 0.000 0.577 217 N N -1.367 117.271 118.700 -0.103 0.000 2.181 217 N HA 0.235 4.976 4.740 0.001 0.000 0.207 217 N C 1.445 176.868 175.510 -0.145 0.000 1.182 217 N CA 0.632 53.627 53.050 -0.091 0.000 0.893 217 N CB 0.969 39.412 38.487 -0.073 0.000 1.032 217 N HN 0.109 nan 8.380 nan 0.000 0.513 218 G N 0.534 109.182 108.800 -0.253 0.000 2.175 218 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 218 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 218 G C 0.116 174.758 174.900 -0.429 0.000 0.982 218 G CA 0.367 45.292 45.100 -0.293 0.000 0.641 218 G HN 0.382 nan 8.290 nan 0.000 0.527 219 T N 1.767 116.090 114.554 -0.386 0.000 2.856 219 T HA 0.501 4.851 4.350 0.001 0.000 0.306 219 T C -0.156 174.215 174.700 -0.550 0.000 1.062 219 T CA 0.335 62.239 62.100 -0.328 0.000 1.083 219 T CB 0.643 69.383 68.868 -0.212 0.000 0.984 219 T HN 0.312 nan 8.240 nan 0.000 0.542 220 H N 2.445 121.459 119.070 -0.093 0.000 3.013 220 H HA 0.346 4.903 4.556 0.001 0.000 0.326 220 H C 0.370 175.663 175.328 -0.059 0.000 0.973 220 H CA -0.400 55.599 56.048 -0.081 0.000 1.369 220 H CB 1.131 30.867 29.762 -0.043 0.000 1.598 220 H HN 0.793 nan 8.280 nan 0.000 0.518 237 H N 0.032 119.197 119.070 0.159 0.000 1.525 237 H HA -0.416 4.140 4.556 0.001 0.000 0.106 237 H C 2.218 177.713 175.328 0.279 0.000 1.248 237 H CA 2.643 58.817 56.048 0.211 0.000 1.864 237 H CB -0.204 29.631 29.762 0.122 0.000 2.219 237 H HN 0.674 nan 8.280 nan 0.000 0.942 238 R N 1.183 121.910 120.500 0.378 0.000 2.103 238 R HA -0.126 4.214 4.340 0.001 0.000 0.242 238 R C 2.537 179.073 176.300 0.393 0.000 1.142 238 R CA 1.887 58.171 56.100 0.307 0.000 0.960 238 R CB -0.231 30.251 30.300 0.303 0.000 0.858 238 R HN 0.411 nan 8.270 nan 0.000 0.439 239 A N -0.729 122.383 122.820 0.487 0.000 1.930 239 A HA -0.150 4.171 4.320 0.001 0.000 0.215 239 A C 1.935 179.708 177.584 0.314 0.000 1.176 239 A CA 0.939 53.279 52.037 0.505 0.000 0.632 239 A CB -0.655 18.555 19.000 0.351 0.000 0.819 239 A HN 0.606 nan 8.150 nan 0.000 0.445 240 Y N 1.119 121.515 120.300 0.159 0.000 2.200 240 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 240 Y C 2.150 178.095 175.900 0.075 0.000 1.137 240 Y CA 2.156 60.312 58.100 0.094 0.000 1.163 240 Y CB -0.151 38.340 38.460 0.052 0.000 0.988 240 Y HN 0.458 nan 8.280 nan 0.000 0.518 241 E N -0.842 119.439 120.200 0.135 0.000 2.110 241 E HA -0.251 4.099 4.350 0.001 0.000 0.193 241 E C 2.372 178.819 176.600 -0.256 0.000 0.988 241 E CA 1.158 57.553 56.400 -0.009 0.000 0.804 241 E CB -0.550 29.255 29.700 0.175 0.000 0.745 241 E HN 0.536 nan 8.360 nan 0.000 0.458 242 C N 0.804 119.885 119.300 -0.365 0.000 2.432 242 C HA -0.140 4.321 4.460 0.001 0.000 0.277 242 C C 2.855 177.715 174.990 -0.218 0.000 1.249 242 C CA 1.518 60.202 59.018 -0.556 0.000 1.725 242 C CB -0.994 26.603 27.740 -0.237 0.000 2.028 242 C HN 0.434 nan 8.230 nan 0.000 0.477 243 T N 0.586 115.062 114.554 -0.129 0.000 2.803 243 T HA -0.145 4.205 4.350 0.001 0.000 0.269 243 T C 1.841 176.450 174.700 -0.151 0.000 1.052 243 T CA 1.279 63.320 62.100 -0.098 0.000 1.136 243 T CB -0.222 68.602 68.868 -0.073 0.000 0.864 243 T HN 0.603 nan 8.240 nan 0.000 0.467 244 K N 1.100 121.329 120.400 -0.286 0.000 2.155 244 K HA 0.017 4.337 4.320 0.001 0.000 0.203 244 K C 2.254 178.802 176.600 -0.087 0.000 1.052 244 K CA 0.814 56.961 56.287 -0.233 0.000 0.948 244 K CB -0.083 32.224 32.500 -0.322 0.000 0.728 244 K HN 0.364 nan 8.250 nan 0.000 0.448 245 K N 0.799 121.149 120.400 -0.084 0.000 2.097 245 K HA -0.013 4.307 4.320 0.001 0.000 0.205 245 K C 2.193 178.842 176.600 0.082 0.000 1.050 245 K CA 0.915 57.199 56.287 -0.006 0.000 0.938 245 K CB -0.120 32.356 32.500 -0.039 0.000 0.718 245 K HN 0.071 nan 8.250 nan 0.000 0.442 246 I N 1.315 121.934 120.570 0.081 0.000 2.286 246 I HA -0.308 3.862 4.170 0.001 0.000 0.248 246 I C 2.817 179.072 176.117 0.230 0.000 1.115 246 I CA 1.232 62.655 61.300 0.204 0.000 1.392 246 I CB -0.276 37.817 38.000 0.155 0.000 1.065 246 I HN 0.291 nan 8.210 nan 0.000 0.418 247 Q N 0.652 120.525 119.800 0.121 0.000 2.084 247 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 247 Q C 2.131 178.183 176.000 0.087 0.000 0.978 247 Q CA 2.363 58.224 55.803 0.097 0.000 0.844 247 Q CB -0.019 28.741 28.738 0.038 0.000 0.898 247 Q HN 0.432 nan 8.270 nan 0.000 0.426 248 T N 0.290 114.896 114.554 0.088 0.000 2.708 248 T HA -0.204 4.146 4.350 0.001 0.000 0.266 248 T C 1.381 176.152 174.700 0.119 0.000 1.037 248 T CA 1.473 63.623 62.100 0.083 0.000 1.146 248 T CB -0.593 68.322 68.868 0.078 0.000 0.865 248 T HN 0.504 nan 8.240 nan 0.000 0.435 249 Y N 1.887 122.232 120.300 0.075 0.000 2.097 249 Y HA -0.118 4.433 4.550 0.001 0.000 0.282 249 Y C 1.980 177.968 175.900 0.147 0.000 1.152 249 Y CA 0.968 59.128 58.100 0.100 0.000 1.136 249 Y CB -0.705 37.825 38.460 0.117 0.000 0.975 249 Y HN 0.191 nan 8.280 nan 0.000 0.498 250 I N 0.459 120.861 120.570 -0.280 0.000 2.315 250 I HA -0.245 3.925 4.170 0.001 0.000 0.248 250 I C 2.566 178.655 176.117 -0.047 0.000 1.117 250 I CA 1.815 62.975 61.300 -0.234 0.000 1.404 250 I CB -0.466 37.539 38.000 0.008 0.000 1.071 250 I HN 0.388 nan 8.210 nan 0.000 0.419 251 E N 1.344 121.535 120.200 -0.015 0.000 2.047 251 E HA -0.220 4.130 4.350 0.001 0.000 0.191 251 E C 2.390 178.976 176.600 -0.024 0.000 0.987 251 E CA 1.125 57.524 56.400 -0.002 0.000 0.799 251 E CB 0.080 29.777 29.700 -0.006 0.000 0.752 251 E HN 0.357 nan 8.360 nan 0.000 0.449 252 R N -0.023 120.452 120.500 -0.042 0.000 2.075 252 R HA -0.088 4.253 4.340 0.001 0.000 0.232 252 R C 2.217 178.448 176.300 -0.115 0.000 1.126 252 R CA 1.366 57.436 56.100 -0.049 0.000 0.963 252 R CB -0.023 30.272 30.300 -0.008 0.000 0.858 252 R HN 0.196 nan 8.270 nan 0.000 0.435 253 E N -0.686 119.373 120.200 -0.236 0.000 2.190 253 E HA -0.058 4.292 4.350 0.001 0.000 0.191 253 E C 0.967 177.185 176.600 -0.638 0.000 0.978 253 E CA 1.075 57.199 56.400 -0.459 0.000 0.839 253 E CB 0.242 29.557 29.700 -0.642 0.000 0.787 253 E HN 0.459 nan 8.360 nan 0.000 0.473 254 Y N 0.289 120.552 120.300 -0.062 0.000 2.527 254 Y HA 0.204 4.754 4.550 0.001 0.000 0.247 254 Y C 0.011 175.937 175.900 0.042 0.000 1.138 254 Y CA -0.222 57.900 58.100 0.035 0.000 1.228 254 Y CB 0.636 39.155 38.460 0.097 0.000 1.252 254 Y HN -0.098 nan 8.280 nan 0.000 0.531 255 E N -0.175 120.087 120.200 0.103 0.000 2.637 255 E HA -0.308 4.043 4.350 0.001 0.000 0.265 255 E C -0.499 176.166 176.600 0.107 0.000 1.073 255 E CA 0.693 57.140 56.400 0.077 0.000 0.778 255 E CB -2.021 27.719 29.700 0.067 0.000 1.362 255 E HN 0.619 nan 8.360 nan 0.000 0.413 256 H N 0.559 119.634 119.070 0.009 0.000 2.589 256 H HA 0.487 5.043 4.556 0.001 0.000 0.351 256 H C -0.820 174.493 175.328 -0.025 0.000 1.074 256 H CA -0.785 55.246 56.048 -0.029 0.000 1.203 256 H CB 1.348 31.048 29.762 -0.103 0.000 1.558 256 H HN 0.031 nan 8.280 nan 0.000 0.522 257 K N 5.367 125.445 120.400 -0.537 0.000 2.240 257 K HA 0.257 4.577 4.320 0.001 0.000 0.271 257 K C -0.816 175.565 176.600 -0.365 0.000 1.018 257 K CA -0.883 55.222 56.287 -0.303 0.000 0.874 257 K CB 0.562 32.955 32.500 -0.178 0.000 1.098 257 K HN 0.461 nan 8.250 nan 0.000 0.458 258 L N 3.886 125.071 121.223 -0.063 0.000 2.578 258 L HA -0.024 4.316 4.340 0.001 0.000 0.279 258 L C 0.952 177.855 176.870 0.055 0.000 1.227 258 L CA 0.835 55.730 54.840 0.093 0.000 0.900 258 L CB 0.344 42.520 42.059 0.194 0.000 1.144 258 L HN 0.806 nan 8.230 nan 0.000 0.496 259 T N -0.525 114.091 114.554 0.104 0.000 2.824 259 T HA 0.271 4.621 4.350 0.001 0.000 0.277 259 T C 1.405 176.169 174.700 0.107 0.000 0.975 259 T CA -0.184 61.958 62.100 0.069 0.000 0.966 259 T CB 0.667 69.564 68.868 0.048 0.000 1.054 259 T HN 0.513 nan 8.240 nan 0.000 0.533 260 S N 1.445 117.192 115.700 0.079 0.000 2.359 260 S HA -0.192 4.279 4.470 0.001 0.000 0.223 260 S C 1.912 176.593 174.600 0.135 0.000 1.039 260 S CA 1.722 59.981 58.200 0.099 0.000 1.042 260 S CB -0.740 62.498 63.200 0.062 0.000 0.915 260 S HN 0.949 nan 8.310 nan 0.000 0.439 261 D N 1.613 122.089 120.400 0.126 0.000 2.149 261 D HA -0.197 4.443 4.640 0.001 0.000 0.198 261 D C 1.596 178.054 176.300 0.263 0.000 0.990 261 D CA 1.111 55.213 54.000 0.170 0.000 0.839 261 D CB -0.584 40.297 40.800 0.135 0.000 0.948 261 D HN 0.537 nan 8.370 nan 0.000 0.460 262 E N 0.631 120.998 120.200 0.278 0.000 2.077 262 E HA -0.079 4.271 4.350 0.001 0.000 0.193 262 E C 2.584 179.431 176.600 0.412 0.000 0.989 262 E CA 0.521 57.183 56.400 0.435 0.000 0.800 262 E CB -0.135 29.793 29.700 0.381 0.000 0.746 262 E HN 0.330 nan 8.360 nan 0.000 0.452 263 L N 0.844 122.233 121.223 0.277 0.000 2.056 263 L HA -0.165 4.175 4.340 0.001 0.000 0.207 263 L C 2.546 179.549 176.870 0.222 0.000 1.078 263 L CA 0.410 55.378 54.840 0.213 0.000 0.749 263 L CB -0.401 41.775 42.059 0.195 0.000 0.901 263 L HN 0.220 nan 8.230 nan 0.000 0.433 264 L N -0.516 120.844 121.223 0.228 0.000 1.970 264 L HA -0.306 4.035 4.340 0.001 0.000 0.212 264 L C 2.589 179.586 176.870 0.211 0.000 1.071 264 L CA 2.180 57.136 54.840 0.192 0.000 0.751 264 L CB -0.944 41.216 42.059 0.168 0.000 0.889 264 L HN 0.237 nan 8.230 nan 0.000 0.432 265 Y N 0.219 120.617 120.300 0.163 0.000 2.053 265 Y HA -0.322 4.228 4.550 0.001 0.000 0.277 265 Y C 2.677 178.674 175.900 0.162 0.000 1.159 265 Y CA 2.170 60.386 58.100 0.194 0.000 1.125 265 Y CB -0.390 38.194 38.460 0.205 0.000 0.969 265 Y HN 0.134 nan 8.280 nan 0.000 0.492 266 L N -1.024 120.299 121.223 0.167 0.000 1.989 266 L HA -0.315 4.025 4.340 0.001 0.000 0.211 266 L C 2.370 179.288 176.870 0.080 0.000 1.071 266 L CA 2.111 56.947 54.840 -0.006 0.000 0.749 266 L CB -1.092 40.906 42.059 -0.103 0.000 0.890 266 L HN 0.275 nan 8.230 nan 0.000 0.431 267 T N 0.286 114.907 114.554 0.111 0.000 2.607 267 T HA -0.215 4.136 4.350 0.001 0.000 0.267 267 T C 1.941 176.687 174.700 0.076 0.000 1.049 267 T CA 1.520 63.700 62.100 0.134 0.000 1.162 267 T CB -0.212 68.769 68.868 0.188 0.000 0.863 267 T HN 0.087 nan 8.240 nan 0.000 0.424 268 I N 1.110 121.690 120.570 0.018 0.000 2.113 268 I HA -0.223 3.948 4.170 0.001 0.000 0.242 268 I C 2.305 178.275 176.117 -0.244 0.000 1.064 268 I CA 1.979 63.205 61.300 -0.123 0.000 1.320 268 I CB -1.376 36.482 38.000 -0.237 0.000 1.028 268 I HN 0.384 nan 8.210 nan 0.000 0.406 269 H N -0.039 118.902 119.070 -0.214 0.000 2.395 269 H HA 0.021 4.577 4.556 0.001 0.000 0.299 269 H C 2.322 177.621 175.328 -0.048 0.000 1.070 269 H CA 1.068 57.018 56.048 -0.163 0.000 1.356 269 H CB -0.110 29.505 29.762 -0.245 0.000 1.401 269 H HN 0.269 nan 8.280 nan 0.000 0.524 270 I N 0.169 120.804 120.570 0.109 0.000 2.163 270 I HA -0.223 3.948 4.170 0.001 0.000 0.240 270 I C 2.520 178.506 176.117 -0.220 0.000 1.081 270 I CA 1.355 62.625 61.300 -0.050 0.000 1.353 270 I CB -0.117 37.953 38.000 0.116 0.000 1.054 270 I HN 0.218 nan 8.210 nan 0.000 0.407 271 E N 1.506 121.638 120.200 -0.114 0.000 2.048 271 E HA -0.314 4.037 4.350 0.001 0.000 0.202 271 E C 2.226 178.683 176.600 -0.239 0.000 1.021 271 E CA 1.931 58.241 56.400 -0.150 0.000 0.825 271 E CB -0.255 29.420 29.700 -0.041 0.000 0.756 271 E HN 0.200 nan 8.360 nan 0.000 0.454 272 R N -0.354 120.008 120.500 -0.230 0.000 2.082 272 R HA -0.140 4.200 4.340 0.001 0.000 0.234 272 R C 2.455 178.571 176.300 -0.306 0.000 1.136 272 R CA 1.750 57.688 56.100 -0.269 0.000 0.935 272 R CB -0.827 29.299 30.300 -0.290 0.000 0.842 272 R HN 0.285 nan 8.270 nan 0.000 0.430 273 V N 1.202 120.918 119.914 -0.329 0.000 2.568 273 V HA -0.096 4.025 4.120 0.001 0.000 0.253 273 V C 1.082 177.013 176.094 -0.270 0.000 1.072 273 V CA 1.490 63.561 62.300 -0.381 0.000 1.084 273 V CB -0.008 31.298 31.823 -0.862 0.000 0.676 273 V HN 0.302 nan 8.190 nan 0.000 0.469 274 V N 0.000 119.721 119.914 -0.321 0.000 2.409 274 V HA 0.000 4.120 4.120 0.001 0.000 0.244 274 V CA 0.000 62.123 62.300 -0.294 0.000 1.235 274 V CB 0.000 31.444 31.823 -0.632 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556