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 2w81_1_C DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAPL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN GIRHIGLAAK QE 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 80 G C 0.000 174.921 174.900 0.036 0.000 0.946 80 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 81 L N 0.685 121.904 121.223 -0.006 0.000 1.961 81 L HA -0.030 4.360 4.340 0.083 0.000 0.210 81 L C 3.195 180.183 176.870 0.196 0.000 1.072 81 L CA 1.913 56.774 54.840 0.035 0.000 0.749 81 L CB -0.912 40.975 42.059 -0.286 0.000 0.889 81 L HN 0.258 nan 8.230 nan 0.000 0.432 82 A N -0.139 122.742 122.820 0.101 0.000 1.917 82 A HA -0.285 4.085 4.320 0.083 0.000 0.219 82 A C 2.009 179.657 177.584 0.107 0.000 1.182 82 A CA 2.194 54.298 52.037 0.112 0.000 0.633 82 A CB -0.686 18.349 19.000 0.058 0.000 0.819 82 A HN 0.421 nan 8.150 nan 0.000 0.448 83 D N -0.171 120.278 120.400 0.082 0.000 2.104 83 D HA -0.118 4.572 4.640 0.083 0.000 0.194 83 D C 2.236 178.587 176.300 0.084 0.000 0.994 83 D CA 1.654 55.693 54.000 0.064 0.000 0.830 83 D CB -0.345 40.481 40.800 0.043 0.000 0.959 83 D HN 0.398 nan 8.370 nan 0.000 0.452 84 A N 0.095 122.992 122.820 0.129 0.000 2.019 84 A HA -0.145 4.225 4.320 0.083 0.000 0.219 84 A C 2.066 179.727 177.584 0.128 0.000 1.164 84 A CA 0.893 53.011 52.037 0.134 0.000 0.644 84 A CB -0.341 18.779 19.000 0.200 0.000 0.805 84 A HN 0.193 nan 8.150 nan 0.000 0.449 85 L N -0.446 120.871 121.223 0.155 0.000 2.209 85 L HA -0.021 4.369 4.340 0.083 0.000 0.207 85 L C 2.690 179.598 176.870 0.063 0.000 1.094 85 L CA 2.353 57.270 54.840 0.128 0.000 0.790 85 L CB -0.844 41.312 42.059 0.161 0.000 0.932 85 L HN 0.666 nan 8.230 nan 0.000 0.447 86 T N -4.245 110.342 114.554 0.055 0.000 3.056 86 T HA 0.336 4.736 4.350 0.083 0.000 0.243 86 T C 1.048 175.757 174.700 0.015 0.000 0.995 86 T CA 0.321 62.435 62.100 0.024 0.000 1.091 86 T CB -0.296 68.585 68.868 0.022 0.000 0.990 86 T HN 0.099 nan 8.240 nan 0.000 0.464 87 A N 3.691 126.524 122.820 0.021 0.000 2.531 87 A HA 0.524 4.894 4.320 0.083 0.000 0.236 87 A C -2.071 175.512 177.584 -0.002 0.000 1.062 87 A CA -0.874 51.168 52.037 0.008 0.000 0.760 87 A CB -0.658 18.347 19.000 0.009 0.000 0.995 87 A HN 0.407 nan 8.150 nan 0.000 0.501 88 P HA 0.295 nan 4.420 nan 0.000 0.272 88 P C -0.908 176.363 177.300 -0.047 0.000 1.240 88 P CA -0.399 62.684 63.100 -0.029 0.000 0.791 88 P CB 0.229 31.910 31.700 -0.032 0.000 0.978 89 L N 1.939 123.118 121.223 -0.072 0.000 2.361 89 L HA 0.254 4.644 4.340 0.083 0.000 0.278 89 L C 0.510 177.256 176.870 -0.205 0.000 1.113 89 L CA 0.496 55.264 54.840 -0.119 0.000 0.849 89 L CB -0.834 41.147 42.059 -0.129 0.000 1.155 89 L HN 0.289 nan 8.230 nan 0.000 0.452 90 D N 0.848 121.145 120.400 -0.171 0.000 2.440 90 D HA 0.208 4.898 4.640 0.083 0.000 0.239 90 D C 0.712 176.927 176.300 -0.142 0.000 1.084 90 D CA -0.443 53.458 54.000 -0.165 0.000 0.843 90 D CB 0.636 41.395 40.800 -0.068 0.000 1.097 90 D HN 0.529 nan 8.370 nan 0.000 0.531 91 H N 2.009 121.083 119.070 0.007 0.000 2.568 91 H HA 0.032 4.638 4.556 0.083 0.000 0.281 91 H C 1.132 176.462 175.328 0.003 0.000 1.028 91 H CA 0.757 56.809 56.048 0.006 0.000 1.199 91 H CB 0.540 30.307 29.762 0.008 0.000 1.352 91 H HN 0.303 nan 8.280 nan 0.000 0.605 92 K N 0.214 120.660 120.400 0.078 0.000 2.361 92 K HA -0.021 4.349 4.320 0.083 0.000 0.196 92 K C 0.030 176.646 176.600 0.026 0.000 1.039 92 K CA 0.015 56.332 56.287 0.049 0.000 1.001 92 K CB 0.450 32.968 32.500 0.030 0.000 0.795 92 K HN 0.265 nan 8.250 nan 0.000 0.495 93 D N 2.323 122.733 120.400 0.017 0.000 2.449 93 D HA -0.014 4.676 4.640 0.083 0.000 0.236 93 D C -0.174 176.126 176.300 0.000 0.000 1.149 93 D CA 0.640 54.642 54.000 0.002 0.000 0.878 93 D CB 0.639 41.436 40.800 -0.004 0.000 1.198 93 D HN -0.091 nan 8.370 nan 0.000 0.446 94 K N 0.756 121.146 120.400 -0.017 0.000 2.322 94 K HA 0.379 4.749 4.320 0.083 0.000 0.283 94 K C 0.710 177.282 176.600 -0.047 0.000 1.042 94 K CA -0.463 55.804 56.287 -0.033 0.000 0.958 94 K CB 0.927 33.401 32.500 -0.044 0.000 0.984 94 K HN 0.381 nan 8.250 nan 0.000 0.473 95 G N 2.029 110.792 108.800 -0.062 0.000 2.606 95 G HA2 0.156 4.166 3.960 0.083 0.000 0.252 95 G HA3 0.156 4.166 3.960 0.083 0.000 0.252 95 G C -0.640 174.186 174.900 -0.123 0.000 1.206 95 G CA -0.679 44.373 45.100 -0.080 0.000 0.861 95 G HN 0.464 nan 8.290 nan 0.000 0.561 96 L N 0.426 121.578 121.223 -0.120 0.000 2.455 96 L HA 0.112 4.502 4.340 0.083 0.000 0.272 96 L C 1.705 178.545 176.870 -0.050 0.000 1.174 96 L CA 0.539 55.328 54.840 -0.085 0.000 0.869 96 L CB 0.879 42.879 42.059 -0.097 0.000 1.130 96 L HN 0.751 nan 8.230 nan 0.000 0.474 97 Q N 1.555 121.342 119.800 -0.021 0.000 2.163 97 Q HA 0.061 4.451 4.340 0.083 0.000 0.198 97 Q C 0.207 176.209 176.000 0.003 0.000 0.954 97 Q CA 0.892 56.694 55.803 -0.002 0.000 0.851 97 Q CB 0.320 29.073 28.738 0.025 0.000 0.928 97 Q HN 0.722 nan 8.270 nan 0.000 0.459 98 S N -0.350 115.354 115.700 0.007 0.000 2.548 98 S HA 0.593 5.113 4.470 0.083 0.000 0.286 98 S C -1.523 173.077 174.600 0.001 0.000 1.098 98 S CA -0.835 57.372 58.200 0.011 0.000 0.930 98 S CB 1.404 64.622 63.200 0.030 0.000 1.070 98 S HN 0.232 nan 8.310 nan 0.000 0.480 99 L N 3.507 124.728 121.223 -0.004 0.000 2.404 99 L HA 0.533 4.924 4.340 0.083 0.000 0.272 99 L C -0.649 176.220 176.870 -0.001 0.000 0.980 99 L CA -0.287 54.547 54.840 -0.011 0.000 0.836 99 L CB 2.021 44.060 42.059 -0.032 0.000 1.238 99 L HN 0.747 nan 8.230 nan 0.000 0.408 100 T N 5.853 120.421 114.554 0.022 0.000 2.761 100 T HA 0.360 4.760 4.350 0.083 0.000 0.296 100 T C 0.101 174.814 174.700 0.022 0.000 0.934 100 T CA -0.083 62.036 62.100 0.031 0.000 1.091 100 T CB 0.242 69.143 68.868 0.055 0.000 0.896 100 T HN 0.363 nan 8.240 nan 0.000 0.515 101 L N 4.192 125.415 121.223 0.000 0.000 2.295 101 L HA 0.304 4.694 4.340 0.083 0.000 0.288 101 L C 1.026 177.909 176.870 0.023 0.000 1.079 101 L CA -0.261 54.574 54.840 -0.007 0.000 0.830 101 L CB 0.519 42.525 42.059 -0.089 0.000 1.200 101 L HN 0.642 nan 8.230 nan 0.000 0.438 102 D N 0.820 121.244 120.400 0.041 0.000 2.932 102 D HA -0.045 4.645 4.640 0.083 0.000 0.294 102 D C 1.482 177.806 176.300 0.039 0.000 1.119 102 D CA 0.743 54.767 54.000 0.040 0.000 0.980 102 D CB 0.503 41.332 40.800 0.049 0.000 1.361 102 D HN 0.487 nan 8.370 nan 0.000 0.466 103 Q N 0.028 119.862 119.800 0.057 0.000 2.432 103 Q HA 0.137 4.527 4.340 0.083 0.000 0.205 103 Q C 1.644 177.690 176.000 0.077 0.000 0.945 103 Q CA 0.480 56.316 55.803 0.055 0.000 0.924 103 Q CB 0.516 29.294 28.738 0.067 0.000 1.016 103 Q HN 0.094 nan 8.270 nan 0.000 0.503 104 S N 0.029 115.806 115.700 0.128 0.000 2.470 104 S HA 0.042 4.562 4.470 0.083 0.000 0.225 104 S C 0.555 175.182 174.600 0.045 0.000 1.006 104 S CA 0.266 58.620 58.200 0.257 0.000 0.934 104 S CB 0.501 63.876 63.200 0.292 0.000 0.778 104 S HN 0.018 nan 8.310 nan 0.000 0.517 105 V N 1.792 121.702 119.914 -0.007 0.000 2.668 105 V HA 0.371 4.541 4.120 0.083 0.000 0.304 105 V C -0.155 175.923 176.094 -0.028 0.000 1.071 105 V CA -1.026 61.250 62.300 -0.040 0.000 0.894 105 V CB 1.996 33.811 31.823 -0.014 0.000 1.008 105 V HN 0.093 nan 8.190 nan 0.000 0.425 106 R N 1.855 122.329 120.500 -0.043 0.000 2.707 106 R HA 0.244 4.635 4.340 0.083 0.000 0.270 106 R C 1.349 177.642 176.300 -0.011 0.000 1.083 106 R CA -0.610 55.474 56.100 -0.027 0.000 1.182 106 R CB 0.380 30.659 30.300 -0.036 0.000 1.084 106 R HN 0.551 nan 8.270 nan 0.000 0.528 107 K N 1.277 121.673 120.400 -0.006 0.000 2.023 107 K HA -0.236 4.134 4.320 0.083 0.000 0.227 107 K C 0.716 177.316 176.600 0.001 0.000 1.054 107 K CA 2.110 58.397 56.287 -0.000 0.000 0.977 107 K CB -0.333 32.167 32.500 -0.001 0.000 0.733 107 K HN 0.459 nan 8.250 nan 0.000 0.451 108 N N 0.846 119.544 118.700 -0.002 0.000 2.273 108 N HA 0.030 4.820 4.740 0.083 0.000 0.231 108 N C -0.446 175.063 175.510 -0.001 0.000 1.134 108 N CA 0.010 53.060 53.050 -0.001 0.000 0.856 108 N CB 0.535 39.020 38.487 -0.002 0.000 1.068 108 N HN 0.480 nan 8.380 nan 0.000 0.510 109 E N -0.201 119.997 120.200 -0.003 0.000 2.232 109 E HA 0.385 4.785 4.350 0.083 0.000 0.265 109 E C -0.630 175.974 176.600 0.008 0.000 1.001 109 E CA -0.742 55.657 56.400 -0.002 0.000 0.870 109 E CB 1.288 30.979 29.700 -0.015 0.000 1.175 109 E HN -0.273 nan 8.360 nan 0.000 0.407 110 K N 1.732 122.142 120.400 0.016 0.000 2.270 110 K HA 0.388 4.758 4.320 0.083 0.000 0.255 110 K C -1.166 175.465 176.600 0.051 0.000 0.936 110 K CA -1.056 55.251 56.287 0.033 0.000 0.809 110 K CB 1.845 34.361 32.500 0.026 0.000 1.131 110 K HN 0.467 nan 8.250 nan 0.000 0.427 111 L N 2.503 123.772 121.223 0.076 0.000 2.294 111 L HA 0.337 4.727 4.340 0.083 0.000 0.283 111 L C -0.403 176.555 176.870 0.147 0.000 1.015 111 L CA -0.203 54.692 54.840 0.092 0.000 0.831 111 L CB 0.926 42.986 42.059 0.001 0.000 1.217 111 L HN 0.479 nan 8.230 nan 0.000 0.420 112 K N 6.062 126.552 120.400 0.150 0.000 2.264 112 K HA 0.488 4.858 4.320 0.083 0.000 0.277 112 K C -1.309 175.392 176.600 0.169 0.000 1.067 112 K CA -0.451 55.917 56.287 0.135 0.000 0.900 112 K CB 0.496 33.053 32.500 0.096 0.000 1.124 112 K HN 0.670 nan 8.250 nan 0.000 0.469 113 L N 3.162 124.483 121.223 0.164 0.000 2.322 113 L HA 0.701 5.091 4.340 0.083 0.000 0.279 113 L C -0.313 176.680 176.870 0.205 0.000 1.036 113 L CA -0.797 54.144 54.840 0.168 0.000 0.807 113 L CB 1.797 43.870 42.059 0.023 0.000 1.226 113 L HN 0.738 nan 8.230 nan 0.000 0.433 114 A N 2.687 125.673 122.820 0.276 0.000 2.574 114 A HA 0.964 5.335 4.320 0.083 0.000 0.297 114 A C -1.274 176.475 177.584 0.275 0.000 1.062 114 A CA -0.166 52.012 52.037 0.235 0.000 0.686 114 A CB 2.050 21.137 19.000 0.145 0.000 1.285 114 A HN 0.928 nan 8.150 nan 0.000 0.403 115 A N 0.695 123.637 122.820 0.204 0.000 2.594 115 A HA 0.610 4.980 4.320 0.083 0.000 0.301 115 A C -0.219 177.398 177.584 0.057 0.000 1.022 115 A CA 0.360 52.458 52.037 0.102 0.000 0.738 115 A CB 0.413 19.415 19.000 0.003 0.000 1.263 115 A HN 2.298 nan 8.150 nan 0.000 0.409 116 Q N 0.295 120.101 119.800 0.009 0.000 2.435 116 Q HA -0.069 4.321 4.340 0.083 0.000 0.312 116 Q C 1.187 177.201 176.000 0.023 0.000 1.333 116 Q CA 2.759 58.564 55.803 0.003 0.000 0.883 116 Q CB -1.581 27.146 28.738 -0.018 0.000 1.170 116 Q HN 2.877 nan 8.270 nan 0.000 0.443 117 G N -2.394 106.424 108.800 0.031 0.000 2.160 117 G HA2 -0.053 3.957 3.960 0.083 0.000 0.251 117 G HA3 -0.053 3.957 3.960 0.083 0.000 0.251 117 G C 0.153 175.078 174.900 0.042 0.000 1.008 117 G CA 0.456 45.575 45.100 0.031 0.000 0.724 117 G HN 1.425 nan 8.290 nan 0.000 0.514 118 A N -0.769 122.090 122.820 0.065 0.000 2.430 118 A HA 0.979 5.349 4.320 0.083 0.000 0.300 118 A C -0.165 177.477 177.584 0.097 0.000 1.124 118 A CA 0.262 52.345 52.037 0.078 0.000 0.766 118 A CB 1.853 20.913 19.000 0.099 0.000 1.328 118 A HN 1.253 nan 8.150 nan 0.000 0.424 119 E N 0.578 120.825 120.200 0.078 0.000 2.422 119 E HA 0.506 4.906 4.350 0.083 0.000 0.289 119 E C -1.777 174.837 176.600 0.023 0.000 0.985 119 E CA -0.534 55.910 56.400 0.073 0.000 0.812 119 E CB 1.469 31.202 29.700 0.055 0.000 1.226 119 E HN 0.686 nan 8.360 nan 0.000 0.419 120 K N 1.802 122.208 120.400 0.010 0.000 2.533 120 K HA 0.569 4.939 4.320 0.083 0.000 0.272 120 K C -1.652 174.829 176.600 -0.199 0.000 0.985 120 K CA -0.520 55.683 56.287 -0.140 0.000 0.876 120 K CB 2.463 34.825 32.500 -0.230 0.000 1.452 120 K HN 0.472 nan 8.250 nan 0.000 0.439 121 T N 1.912 116.229 114.554 -0.394 0.000 2.861 121 T HA 0.551 4.952 4.350 0.083 0.000 0.287 121 T C -1.552 172.867 174.700 -0.470 0.000 1.003 121 T CA -0.506 61.433 62.100 -0.268 0.000 0.977 121 T CB 0.475 69.277 68.868 -0.110 0.000 0.996 121 T HN 0.386 nan 8.240 nan 0.000 0.448 122 Y N -0.529 119.735 120.300 -0.060 0.000 2.634 122 Y HA 0.747 5.348 4.550 0.084 0.000 0.340 122 Y C 0.674 176.545 175.900 -0.048 0.000 1.058 122 Y CA -1.399 56.665 58.100 -0.060 0.000 1.081 122 Y CB 2.030 40.437 38.460 -0.089 0.000 1.295 122 Y HN 0.943 nan 8.280 nan 0.000 0.487 123 G N 1.747 110.624 108.800 0.128 0.000 2.441 123 G HA2 -0.165 3.846 3.960 0.083 0.000 0.233 123 G HA3 -0.165 3.846 3.960 0.083 0.000 0.233 123 G C -1.254 173.705 174.900 0.097 0.000 1.703 123 G CA -0.986 44.197 45.100 0.139 0.000 1.020 123 G HN 0.725 nan 8.290 nan 0.000 0.600 124 N N 0.708 119.440 118.700 0.053 0.000 2.438 124 N HA 0.392 5.182 4.740 0.083 0.000 0.267 124 N C 1.517 177.051 175.510 0.040 0.000 1.222 124 N CA 1.997 55.068 53.050 0.036 0.000 0.930 124 N CB 0.566 39.066 38.487 0.021 0.000 1.083 124 N HN 1.586 nan 8.380 nan 0.000 0.476 125 G N 3.222 112.048 108.800 0.042 0.000 2.258 125 G HA2 -0.237 3.773 3.960 0.083 0.000 0.233 125 G HA3 -0.237 3.773 3.960 0.083 0.000 0.233 125 G C -0.106 174.827 174.900 0.056 0.000 1.006 125 G CA -0.013 45.113 45.100 0.044 0.000 0.620 125 G HN 0.630 nan 8.290 nan 0.000 0.511 126 D N 0.960 121.407 120.400 0.078 0.000 2.449 126 D HA 0.463 5.153 4.640 0.083 0.000 0.236 126 D C 0.731 177.096 176.300 0.108 0.000 1.149 126 D CA 0.963 55.034 54.000 0.118 0.000 0.878 126 D CB 1.345 42.275 40.800 0.216 0.000 1.198 126 D HN 0.328 nan 8.370 nan 0.000 0.446 127 S N 0.786 116.554 115.700 0.112 0.000 2.616 127 S HA 0.510 5.030 4.470 0.083 0.000 0.277 127 S C -0.780 173.881 174.600 0.101 0.000 1.234 127 S CA -0.859 57.388 58.200 0.078 0.000 1.028 127 S CB 0.564 63.802 63.200 0.064 0.000 0.988 127 S HN 0.345 nan 8.310 nan 0.000 0.522 128 L N 4.230 125.463 121.223 0.015 0.000 2.343 128 L HA 0.549 4.939 4.340 0.083 0.000 0.278 128 L C -0.396 176.475 176.870 0.002 0.000 0.996 128 L CA -0.394 54.431 54.840 -0.025 0.000 0.831 128 L CB 1.307 43.253 42.059 -0.189 0.000 1.232 128 L HN 0.716 nan 8.230 nan 0.000 0.413 129 N N 2.417 121.138 118.700 0.036 0.000 2.416 129 N HA -0.032 4.758 4.740 0.083 0.000 0.291 129 N C 0.935 176.457 175.510 0.020 0.000 1.257 129 N CA 0.793 53.861 53.050 0.029 0.000 1.043 129 N CB 0.366 38.877 38.487 0.039 0.000 1.441 129 N HN 0.817 nan 8.380 nan 0.000 0.490 130 T N -1.491 113.064 114.554 0.002 0.000 3.100 130 T HA 0.087 4.487 4.350 0.083 0.000 0.253 130 T C 1.830 176.524 174.700 -0.010 0.000 1.118 130 T CA 0.401 62.499 62.100 -0.004 0.000 1.058 130 T CB 0.001 68.851 68.868 -0.030 0.000 0.953 130 T HN 0.271 nan 8.240 nan 0.000 0.515 131 G N 1.934 110.731 108.800 -0.005 0.000 2.448 131 G HA2 -0.115 3.895 3.960 0.083 0.000 0.219 131 G HA3 -0.115 3.895 3.960 0.083 0.000 0.219 131 G C 1.698 176.593 174.900 -0.008 0.000 1.127 131 G CA 0.199 45.292 45.100 -0.011 0.000 0.766 131 G HN 0.416 nan 8.290 nan 0.000 0.552 132 K N -0.145 120.261 120.400 0.009 0.000 2.365 132 K HA 0.206 4.576 4.320 0.083 0.000 0.197 132 K C 0.947 177.555 176.600 0.013 0.000 1.042 132 K CA -0.076 56.220 56.287 0.016 0.000 0.987 132 K CB 0.053 32.575 32.500 0.038 0.000 0.779 132 K HN 0.306 nan 8.250 nan 0.000 0.484 133 L N 1.427 122.657 121.223 0.012 0.000 2.439 133 L HA 0.161 4.551 4.340 0.083 0.000 0.261 133 L C 0.559 177.395 176.870 -0.058 0.000 1.153 133 L CA -0.453 54.382 54.840 -0.008 0.000 0.808 133 L CB 0.364 42.428 42.059 0.010 0.000 1.126 133 L HN -0.146 nan 8.230 nan 0.000 0.460 134 K N 1.149 121.497 120.400 -0.086 0.000 2.237 134 K HA 0.166 4.536 4.320 0.083 0.000 0.270 134 K C -0.541 175.961 176.600 -0.165 0.000 1.015 134 K CA -0.446 55.774 56.287 -0.111 0.000 0.949 134 K CB 0.565 32.998 32.500 -0.112 0.000 0.976 134 K HN 0.413 nan 8.250 nan 0.000 0.472 135 N N 1.834 120.442 118.700 -0.153 0.000 2.513 135 N HA 0.031 4.821 4.740 0.083 0.000 0.274 135 N C -0.976 174.381 175.510 -0.254 0.000 1.189 135 N CA 0.123 53.059 53.050 -0.191 0.000 0.975 135 N CB 0.595 39.008 38.487 -0.123 0.000 1.157 135 N HN 0.500 nan 8.380 nan 0.000 0.465 136 D N -0.215 119.962 120.400 -0.371 0.000 2.751 136 D HA -0.195 4.495 4.640 0.083 0.000 0.233 136 D C -0.664 175.341 176.300 -0.492 0.000 1.149 136 D CA 1.250 55.015 54.000 -0.392 0.000 0.682 136 D CB -0.694 40.063 40.800 -0.071 0.000 1.068 136 D HN 0.544 nan 8.370 nan 0.000 0.429 137 K N -1.127 118.815 120.400 -0.762 0.000 2.522 137 K HA 0.570 4.940 4.320 0.083 0.000 0.275 137 K C -0.617 175.666 176.600 -0.528 0.000 1.006 137 K CA -0.894 55.114 56.287 -0.465 0.000 0.890 137 K CB 2.393 34.740 32.500 -0.255 0.000 1.475 137 K HN -0.180 nan 8.250 nan 0.000 0.441 138 V N 1.879 121.622 119.914 -0.285 0.000 2.383 138 V HA 0.202 4.372 4.120 0.083 0.000 0.275 138 V C -0.342 175.633 176.094 -0.199 0.000 1.036 138 V CA -0.346 61.797 62.300 -0.260 0.000 0.889 138 V CB 1.305 32.969 31.823 -0.265 0.000 0.985 138 V HN 0.668 nan 8.190 nan 0.000 0.459 139 S N 5.859 121.457 115.700 -0.169 0.000 2.508 139 S HA 0.636 5.156 4.470 0.083 0.000 0.284 139 S C -0.161 174.369 174.600 -0.117 0.000 1.192 139 S CA -0.750 57.368 58.200 -0.137 0.000 1.070 139 S CB 0.926 64.117 63.200 -0.015 0.000 1.004 139 S HN 0.677 nan 8.310 nan 0.000 0.493 140 R N 1.590 121.932 120.500 -0.263 0.000 2.534 140 R HA 0.645 5.035 4.340 0.083 0.000 0.301 140 R C -1.374 174.712 176.300 -0.357 0.000 0.961 140 R CA -0.383 55.627 56.100 -0.150 0.000 0.871 140 R CB 1.262 31.517 30.300 -0.076 0.000 1.170 140 R HN 0.487 nan 8.270 nan 0.000 0.446 141 F N -0.093 119.947 119.950 0.150 0.000 2.620 141 F HA 0.339 4.916 4.527 0.083 0.000 0.320 141 F C 0.083 176.033 175.800 0.249 0.000 1.069 141 F CA -1.074 57.047 58.000 0.201 0.000 0.953 141 F CB 1.794 40.958 39.000 0.273 0.000 1.322 141 F HN 0.253 nan 8.300 nan 0.000 0.479 142 D N 1.437 122.070 120.400 0.388 0.000 2.210 142 D HA 0.383 5.073 4.640 0.083 0.000 0.249 142 D C -0.850 175.666 176.300 0.361 0.000 1.062 142 D CA 0.163 54.333 54.000 0.283 0.000 0.891 142 D CB 1.667 42.559 40.800 0.154 0.000 1.186 142 D HN 0.350 nan 8.370 nan 0.000 0.432 143 F N 0.081 120.148 119.950 0.195 0.000 2.629 143 F HA 0.734 5.310 4.527 0.082 0.000 0.316 143 F C -1.504 174.368 175.800 0.121 0.000 1.081 143 F CA -1.065 57.030 58.000 0.159 0.000 0.954 143 F CB 1.303 40.429 39.000 0.211 0.000 1.337 143 F HN 0.149 nan 8.300 nan 0.000 0.474 144 I N 2.956 123.699 120.570 0.288 0.000 2.563 144 I HA 0.340 4.560 4.170 0.083 0.000 0.285 144 I C -1.018 175.249 176.117 0.250 0.000 1.123 144 I CA -0.629 60.746 61.300 0.125 0.000 1.059 144 I CB 2.066 40.093 38.000 0.045 0.000 1.229 144 I HN 0.754 nan 8.210 nan 0.000 0.442 145 R N 6.489 127.146 120.500 0.261 0.000 2.207 145 R HA 0.526 4.916 4.340 0.083 0.000 0.334 145 R C -0.906 175.441 176.300 0.078 0.000 1.013 145 R CA -0.160 56.039 56.100 0.165 0.000 0.858 145 R CB 1.009 31.398 30.300 0.149 0.000 1.094 145 R HN 0.640 nan 8.270 nan 0.000 0.457 146 Q N 3.879 123.710 119.800 0.052 0.000 2.587 146 Q HA 0.578 4.968 4.340 0.083 0.000 0.293 146 Q C -0.730 175.280 176.000 0.017 0.000 1.083 146 Q CA -1.165 54.657 55.803 0.031 0.000 0.792 146 Q CB 2.615 31.371 28.738 0.030 0.000 1.484 146 Q HN 0.680 nan 8.270 nan 0.000 0.446 147 I N -3.215 117.362 120.570 0.011 0.000 2.894 147 I HA 0.517 4.737 4.170 0.083 0.000 0.302 147 I C -1.113 175.006 176.117 0.004 0.000 1.188 147 I CA -0.944 60.358 61.300 0.005 0.000 1.014 147 I CB 2.541 40.541 38.000 0.000 0.000 1.242 147 I HN 0.475 nan 8.210 nan 0.000 0.430 148 E N 3.232 123.433 120.200 0.002 0.000 2.044 148 E HA 0.458 4.858 4.350 0.083 0.000 0.282 148 E C -1.296 175.304 176.600 -0.001 0.000 1.031 148 E CA -0.588 55.812 56.400 0.001 0.000 0.824 148 E CB 1.314 31.014 29.700 0.000 0.000 1.076 148 E HN 0.542 nan 8.360 nan 0.000 0.395 149 V N 5.108 125.021 119.914 -0.001 0.000 2.275 149 V HA 0.142 4.313 4.120 0.083 0.000 0.272 149 V C -0.329 175.763 176.094 -0.003 0.000 1.028 149 V CA -0.763 61.535 62.300 -0.004 0.000 0.810 149 V CB 0.889 32.708 31.823 -0.006 0.000 1.043 149 V HN 0.836 nan 8.190 nan 0.000 0.453 150 D N 4.125 124.523 120.400 -0.004 0.000 2.737 150 D HA -0.170 4.520 4.640 0.083 0.000 0.243 150 D C 1.314 177.614 176.300 -0.002 0.000 1.109 150 D CA 1.308 55.306 54.000 -0.003 0.000 0.702 150 D CB -1.078 39.719 40.800 -0.004 0.000 1.068 150 D HN 1.313 nan 8.370 nan 0.000 0.432 151 G N 0.222 109.021 108.800 -0.001 0.000 2.189 151 G HA2 -0.355 3.655 3.960 0.083 0.000 0.267 151 G HA3 -0.355 3.655 3.960 0.083 0.000 0.267 151 G C 0.205 175.105 174.900 0.001 0.000 0.975 151 G CA 1.156 46.256 45.100 -0.001 0.000 0.644 151 G HN 0.762 nan 8.290 nan 0.000 0.537 152 Q N -0.100 119.701 119.800 0.002 0.000 2.309 152 Q HA 0.743 5.133 4.340 0.083 0.000 0.264 152 Q C -0.531 175.472 176.000 0.005 0.000 1.008 152 Q CA -1.160 54.646 55.803 0.004 0.000 0.853 152 Q CB 1.578 30.320 28.738 0.006 0.000 1.314 152 Q HN 0.317 nan 8.270 nan 0.000 0.448 153 L N 3.384 124.611 121.223 0.007 0.000 2.292 153 L HA 0.478 4.868 4.340 0.083 0.000 0.284 153 L C -0.249 176.629 176.870 0.013 0.000 1.065 153 L CA -0.591 54.255 54.840 0.009 0.000 0.806 153 L CB 0.977 43.042 42.059 0.010 0.000 1.175 153 L HN 0.574 nan 8.230 nan 0.000 0.431 154 I N 2.138 122.716 120.570 0.013 0.000 2.389 154 I HA 0.189 4.409 4.170 0.083 0.000 0.288 154 I C 0.093 176.221 176.117 0.019 0.000 0.999 154 I CA -0.404 60.906 61.300 0.017 0.000 1.129 154 I CB 1.767 39.776 38.000 0.014 0.000 1.288 154 I HN 0.519 nan 8.210 nan 0.000 0.444 155 T N 7.194 121.760 114.554 0.021 0.000 2.784 155 T HA 0.178 4.579 4.350 0.083 0.000 0.291 155 T C 1.295 176.008 174.700 0.021 0.000 0.942 155 T CA 0.232 62.343 62.100 0.020 0.000 1.161 155 T CB 0.526 69.400 68.868 0.010 0.000 0.885 155 T HN 0.431 nan 8.240 nan 0.000 0.534 156 L N 2.471 123.710 121.223 0.026 0.000 2.515 156 L HA 0.398 4.788 4.340 0.083 0.000 0.223 156 L C 1.032 177.922 176.870 0.033 0.000 1.079 156 L CA 0.369 55.224 54.840 0.024 0.000 0.857 156 L CB 0.385 42.455 42.059 0.017 0.000 1.050 156 L HN 0.639 nan 8.230 nan 0.000 0.476 157 E N -0.437 119.791 120.200 0.047 0.000 2.419 157 E HA 0.251 4.651 4.350 0.083 0.000 0.285 157 E C -1.525 175.061 176.600 -0.024 0.000 1.079 157 E CA -0.226 56.209 56.400 0.059 0.000 0.864 157 E CB 1.718 31.502 29.700 0.140 0.000 1.216 157 E HN -0.028 nan 8.360 nan 0.000 0.428 158 S N 1.709 117.284 115.700 -0.208 0.000 2.588 158 S HA 1.012 5.533 4.470 0.083 0.000 0.275 158 S C 0.077 174.243 174.600 -0.723 0.000 1.130 158 S CA 0.180 58.015 58.200 -0.609 0.000 0.855 158 S CB 2.181 65.198 63.200 -0.305 0.000 1.116 158 S HN 1.064 nan 8.310 nan 0.000 0.472 159 G N 0.813 108.993 108.800 -1.034 0.000 2.564 159 G HA2 0.303 4.313 3.960 0.083 0.000 0.139 159 G HA3 0.303 4.313 3.960 0.083 0.000 0.139 159 G C -1.833 173.034 174.900 -0.055 0.000 1.147 159 G CA -0.368 44.514 45.100 -0.364 0.000 1.031 159 G HN 0.932 nan 8.290 nan 0.000 0.482 160 E N -0.387 120.072 120.200 0.430 0.000 2.187 160 E HA 0.596 4.996 4.350 0.083 0.000 0.268 160 E C -1.714 175.309 176.600 0.705 0.000 0.896 160 E CA -0.808 55.907 56.400 0.526 0.000 0.766 160 E CB 1.792 31.674 29.700 0.302 0.000 1.142 160 E HN 0.310 nan 8.360 nan 0.000 0.408 161 F N 3.535 123.744 119.950 0.432 0.000 2.415 161 F HA 0.320 4.898 4.527 0.085 0.000 0.348 161 F C -0.498 175.348 175.800 0.076 0.000 1.119 161 F CA -0.296 57.727 58.000 0.039 0.000 1.069 161 F CB 1.119 40.099 39.000 -0.033 0.000 1.124 161 F HN 0.429 nan 8.300 nan 0.000 0.472 162 Q N 4.048 123.473 119.800 -0.626 0.000 2.306 162 Q HA 0.750 5.140 4.340 0.083 0.000 0.265 162 Q C -1.515 174.081 176.000 -0.672 0.000 1.022 162 Q CA -1.175 54.383 55.803 -0.408 0.000 0.853 162 Q CB 2.903 31.587 28.738 -0.089 0.000 1.327 162 Q HN 0.496 nan 8.270 nan 0.000 0.449 163 V N 2.126 121.831 119.914 -0.348 0.000 2.567 163 V HA 0.234 4.404 4.120 0.083 0.000 0.298 163 V C -1.688 174.304 176.094 -0.170 0.000 1.047 163 V CA -0.846 61.295 62.300 -0.266 0.000 0.880 163 V CB 1.204 32.932 31.823 -0.158 0.000 1.009 163 V HN 0.683 nan 8.190 nan 0.000 0.429 164 Y N 5.106 125.260 120.300 -0.244 0.000 2.342 164 Y HA 0.570 5.171 4.550 0.085 0.000 0.338 164 Y C 0.149 175.971 175.900 -0.130 0.000 0.965 164 Y CA -0.397 57.562 58.100 -0.235 0.000 1.159 164 Y CB 1.140 39.433 38.460 -0.278 0.000 1.157 164 Y HN 0.642 nan 8.280 nan 0.000 0.486 165 K N 5.970 126.161 120.400 -0.349 0.000 2.164 165 K HA 0.485 4.855 4.320 0.083 0.000 0.258 165 K C -1.112 175.365 176.600 -0.206 0.000 0.951 165 K CA -0.440 55.728 56.287 -0.198 0.000 0.844 165 K CB 1.339 33.735 32.500 -0.173 0.000 1.099 165 K HN 0.859 nan 8.250 nan 0.000 0.435 166 Q N 0.900 120.652 119.800 -0.081 0.000 3.156 166 Q HA 0.272 4.662 4.340 0.083 0.000 0.301 166 Q C 0.537 176.473 176.000 -0.105 0.000 1.026 166 Q CA -0.867 54.910 55.803 -0.043 0.000 0.827 166 Q CB 1.668 30.444 28.738 0.064 0.000 1.490 166 Q HN 0.662 nan 8.270 nan 0.000 0.492 167 S N -0.252 115.369 115.700 -0.132 0.000 2.395 167 S HA -0.024 4.496 4.470 0.083 0.000 0.225 167 S C 0.885 175.188 174.600 -0.494 0.000 1.027 167 S CA 0.806 58.803 58.200 -0.338 0.000 0.965 167 S CB 0.011 62.936 63.200 -0.459 0.000 0.812 167 S HN 0.415 nan 8.310 nan 0.000 0.482 168 H N 0.148 119.212 119.070 -0.009 0.000 2.923 168 H HA 0.402 5.008 4.556 0.083 0.000 0.268 168 H C 0.047 175.269 175.328 -0.177 0.000 1.148 168 H CA 0.185 56.226 56.048 -0.012 0.000 1.146 168 H CB 0.430 30.245 29.762 0.089 0.000 1.607 168 H HN 0.361 nan 8.280 nan 0.000 0.566 169 S N 0.164 115.739 115.700 -0.209 0.000 2.615 169 S HA 0.835 5.355 4.470 0.083 0.000 0.269 169 S C -0.957 173.464 174.600 -0.299 0.000 1.161 169 S CA -0.496 57.375 58.200 -0.548 0.000 0.817 169 S CB 2.941 65.588 63.200 -0.922 0.000 1.131 169 S HN 0.342 nan 8.310 nan 0.000 0.467 170 A N 0.079 122.711 122.820 -0.313 0.000 2.586 170 A HA 0.785 5.155 4.320 0.083 0.000 0.291 170 A C -1.902 175.624 177.584 -0.096 0.000 1.062 170 A CA -0.682 51.283 52.037 -0.121 0.000 0.666 170 A CB 0.725 19.665 19.000 -0.101 0.000 1.281 170 A HN 2.092 nan 8.150 nan 0.000 0.421 171 L N -1.620 119.603 121.223 -0.001 0.000 2.469 171 L HA 1.001 5.391 4.340 0.083 0.000 0.256 171 L C -0.174 176.685 176.870 -0.018 0.000 1.006 171 L CA -0.201 54.643 54.840 0.008 0.000 0.832 171 L CB 1.733 43.822 42.059 0.051 0.000 1.421 171 L HN 1.193 nan 8.230 nan 0.000 0.410 172 T N -1.292 113.210 114.554 -0.086 0.000 2.942 172 T HA 0.992 5.392 4.350 0.083 0.000 0.289 172 T C -0.377 174.138 174.700 -0.309 0.000 1.044 172 T CA -0.167 61.737 62.100 -0.326 0.000 1.023 172 T CB 1.802 70.469 68.868 -0.334 0.000 1.123 172 T HN 1.550 nan 8.240 nan 0.000 0.512 173 A N 1.101 123.570 122.820 -0.585 0.000 2.574 173 A HA 0.731 5.101 4.320 0.083 0.000 0.297 173 A C -1.657 175.515 177.584 -0.686 0.000 1.062 173 A CA -0.936 50.810 52.037 -0.485 0.000 0.686 173 A CB 1.122 20.002 19.000 -0.200 0.000 1.285 173 A HN 0.722 nan 8.150 nan 0.000 0.403 174 F N 0.739 120.472 119.950 -0.362 0.000 2.444 174 F HA 0.573 5.149 4.527 0.082 0.000 0.342 174 F C 0.437 176.215 175.800 -0.037 0.000 1.121 174 F CA -0.316 57.584 58.000 -0.165 0.000 0.997 174 F CB 2.443 41.312 39.000 -0.218 0.000 1.130 174 F HN 0.557 nan 8.300 nan 0.000 0.454 175 Q N 2.984 123.047 119.800 0.439 0.000 2.509 175 Q HA 0.282 4.672 4.340 0.083 0.000 0.236 175 Q C -0.706 175.578 176.000 0.472 0.000 1.073 175 Q CA -0.375 55.722 55.803 0.490 0.000 0.867 175 Q CB 0.641 29.663 28.738 0.474 0.000 1.181 175 Q HN 0.630 nan 8.270 nan 0.000 0.526 176 T N 3.814 118.603 114.554 0.391 0.000 2.867 176 T HA 0.066 4.466 4.350 0.083 0.000 0.297 176 T C 0.574 175.379 174.700 0.176 0.000 0.989 176 T CA -0.065 62.215 62.100 0.300 0.000 1.159 176 T CB 0.554 69.552 68.868 0.215 0.000 0.928 176 T HN 0.507 nan 8.240 nan 0.000 0.538 177 E N 1.784 122.041 120.200 0.095 0.000 2.434 177 E HA 0.127 4.527 4.350 0.083 0.000 0.207 177 E C 0.329 176.941 176.600 0.020 0.000 0.929 177 E CA 0.396 56.825 56.400 0.050 0.000 1.001 177 E CB 0.757 30.471 29.700 0.023 0.000 1.016 177 E HN 0.669 nan 8.360 nan 0.000 0.502 178 Q N 0.393 120.195 119.800 0.002 0.000 2.352 178 Q HA 0.486 4.876 4.340 0.083 0.000 0.270 178 Q C -0.833 175.169 176.000 0.005 0.000 1.006 178 Q CA -0.431 55.370 55.803 -0.003 0.000 0.880 178 Q CB 2.926 31.648 28.738 -0.026 0.000 1.392 178 Q HN 0.076 nan 8.270 nan 0.000 0.401 179 I N -1.988 118.591 120.570 0.016 0.000 2.730 179 I HA 0.475 4.695 4.170 0.083 0.000 0.298 179 I C -0.301 175.827 176.117 0.018 0.000 1.089 179 I CA -1.000 60.313 61.300 0.022 0.000 1.041 179 I CB 2.113 40.131 38.000 0.030 0.000 1.235 179 I HN 0.579 nan 8.210 nan 0.000 0.423 180 Q N 2.646 122.459 119.800 0.020 0.000 2.414 180 Q HA -0.053 4.337 4.340 0.083 0.000 0.288 180 Q C -0.452 175.565 176.000 0.029 0.000 1.086 180 Q CA 0.418 56.236 55.803 0.026 0.000 0.943 180 Q CB 0.594 29.347 28.738 0.026 0.000 1.282 180 Q HN 0.813 nan 8.270 nan 0.000 0.438 181 D N -0.223 120.201 120.400 0.040 0.000 2.368 181 D HA -0.024 4.666 4.640 0.083 0.000 0.240 181 D C 0.695 177.018 176.300 0.038 0.000 1.169 181 D CA 0.616 54.642 54.000 0.042 0.000 0.906 181 D CB 0.848 41.685 40.800 0.061 0.000 1.187 181 D HN 0.524 nan 8.370 nan 0.000 0.435 182 S N 1.120 116.839 115.700 0.031 0.000 2.496 182 S HA -0.002 4.518 4.470 0.083 0.000 0.224 182 S C 1.041 175.654 174.600 0.023 0.000 0.996 182 S CA 0.209 58.422 58.200 0.022 0.000 0.927 182 S CB 0.057 63.268 63.200 0.017 0.000 0.774 182 S HN 0.494 nan 8.310 nan 0.000 0.524 183 E N 0.337 120.561 120.200 0.041 0.000 2.290 183 E HA 0.192 4.592 4.350 0.083 0.000 0.199 183 E C 0.017 176.652 176.600 0.058 0.000 0.912 183 E CA 0.427 56.853 56.400 0.043 0.000 0.924 183 E CB 0.006 29.739 29.700 0.054 0.000 0.901 183 E HN 0.537 nan 8.360 nan 0.000 0.487 184 H N 1.018 120.088 119.070 0.000 0.000 2.529 184 H HA 0.266 4.872 4.556 0.083 0.000 0.348 184 H C -0.750 174.578 175.328 -0.000 0.000 1.079 184 H CA -0.452 55.596 56.048 -0.000 0.000 1.198 184 H CB 1.464 31.225 29.762 -0.000 0.000 1.521 184 H HN -0.126 nan 8.280 nan 0.000 0.514 185 S N 2.795 118.485 115.700 -0.017 0.000 2.681 185 S HA 0.438 4.958 4.470 0.083 0.000 0.313 185 S C 1.023 175.756 174.600 0.222 0.000 1.137 185 S CA 0.180 58.418 58.200 0.063 0.000 1.045 185 S CB 0.164 63.340 63.200 -0.039 0.000 1.208 185 S HN 0.898 nan 8.310 nan 0.000 0.523 186 G N 2.000 110.942 108.800 0.236 0.000 3.288 186 G HA2 -0.054 3.956 3.960 0.083 0.000 0.219 186 G HA3 -0.054 3.956 3.960 0.083 0.000 0.219 186 G C -0.297 174.640 174.900 0.062 0.000 0.944 186 G CA -0.547 44.649 45.100 0.160 0.000 0.854 186 G HN 0.733 nan 8.290 nan 0.000 0.632 187 K N 1.315 121.760 120.400 0.076 0.000 2.358 187 K HA 0.684 5.054 4.320 0.083 0.000 0.260 187 K C -0.281 176.332 176.600 0.022 0.000 0.956 187 K CA -0.883 55.408 56.287 0.005 0.000 0.834 187 K CB 0.653 33.139 32.500 -0.024 0.000 1.102 187 K HN -0.040 nan 8.250 nan 0.000 0.431 188 M N 3.361 122.964 119.600 0.005 0.000 2.314 188 M HA 0.347 4.877 4.480 0.083 0.000 0.342 188 M C -0.485 175.817 176.300 0.003 0.000 1.171 188 M CA -0.888 54.415 55.300 0.005 0.000 1.098 188 M CB 1.413 34.010 32.600 -0.005 0.000 1.559 188 M HN 0.297 nan 8.290 nan 0.000 0.459 189 V N 1.748 121.666 119.914 0.008 0.000 2.680 189 V HA 0.628 4.798 4.120 0.083 0.000 0.309 189 V C -0.118 175.982 176.094 0.009 0.000 1.052 189 V CA -1.326 60.979 62.300 0.008 0.000 0.908 189 V CB 1.982 33.813 31.823 0.013 0.000 1.001 189 V HN 0.951 nan 8.190 nan 0.000 0.431 190 A N 4.480 127.305 122.820 0.009 0.000 2.410 190 A HA 0.528 4.898 4.320 0.083 0.000 0.292 190 A C 0.022 177.618 177.584 0.021 0.000 1.232 190 A CA 0.151 52.196 52.037 0.013 0.000 0.893 190 A CB -0.236 18.771 19.000 0.011 0.000 1.131 190 A HN 0.716 nan 8.150 nan 0.000 0.530 191 K N 3.176 123.593 120.400 0.028 0.000 2.601 191 K HA 0.307 4.677 4.320 0.083 0.000 0.249 191 K C -0.852 175.781 176.600 0.055 0.000 0.966 191 K CA -0.526 55.782 56.287 0.036 0.000 0.827 191 K CB 1.084 33.604 32.500 0.032 0.000 1.178 191 K HN 0.785 nan 8.250 nan 0.000 0.437 192 R N 3.579 124.114 120.500 0.058 0.000 2.196 192 R HA 0.214 4.604 4.340 0.083 0.000 0.340 192 R C -0.547 175.810 176.300 0.094 0.000 1.043 192 R CA -0.323 55.827 56.100 0.084 0.000 0.883 192 R CB 1.243 31.587 30.300 0.074 0.000 1.078 192 R HN 0.542 nan 8.270 nan 0.000 0.462 193 Q N 2.321 122.198 119.800 0.129 0.000 2.359 193 Q HA 0.394 4.784 4.340 0.083 0.000 0.274 193 Q C -1.589 174.535 176.000 0.207 0.000 1.074 193 Q CA -0.765 55.110 55.803 0.121 0.000 0.810 193 Q CB 2.880 31.656 28.738 0.064 0.000 1.342 193 Q HN 0.448 nan 8.270 nan 0.000 0.427 194 F N 2.668 122.624 119.950 0.009 0.000 2.518 194 F HA 0.643 5.224 4.527 0.089 0.000 0.323 194 F C -1.008 174.762 175.800 -0.051 0.000 1.129 194 F CA -0.459 57.564 58.000 0.038 0.000 0.920 194 F CB 1.152 40.181 39.000 0.048 0.000 1.160 194 F HN 0.543 nan 8.300 nan 0.000 0.440 195 R N 5.741 125.927 120.500 -0.525 0.000 2.707 195 R HA 0.637 5.027 4.340 0.083 0.000 0.272 195 R C -2.220 173.911 176.300 -0.281 0.000 1.011 195 R CA -0.945 54.985 56.100 -0.284 0.000 0.893 195 R CB 1.267 31.473 30.300 -0.156 0.000 1.233 195 R HN 0.411 nan 8.270 nan 0.000 0.464 196 I N 2.717 123.301 120.570 0.023 0.000 2.395 196 I HA 0.308 4.528 4.170 0.083 0.000 0.289 196 I C 1.046 177.195 176.117 0.053 0.000 1.023 196 I CA 0.009 61.277 61.300 -0.054 0.000 1.350 196 I CB 0.836 38.800 38.000 -0.060 0.000 1.409 196 I HN 1.037 nan 8.210 nan 0.000 0.507 197 G N 6.096 114.938 108.800 0.070 0.000 2.964 197 G HA2 0.058 4.068 3.960 0.083 0.000 0.191 197 G HA3 0.058 4.068 3.960 0.083 0.000 0.191 197 G C 0.046 175.007 174.900 0.102 0.000 1.978 197 G CA -0.079 45.129 45.100 0.180 0.000 0.861 197 G HN 0.534 nan 8.290 nan 0.000 0.584 198 D N 0.167 120.622 120.400 0.092 0.000 2.283 198 D HA 0.450 5.141 4.640 0.083 0.000 0.248 198 D C -0.538 175.786 176.300 0.040 0.000 1.072 198 D CA 0.282 54.323 54.000 0.068 0.000 0.929 198 D CB 2.173 43.014 40.800 0.067 0.000 1.182 198 D HN 0.044 nan 8.370 nan 0.000 0.433 199 I N 1.602 122.207 120.570 0.058 0.000 2.563 199 I HA 0.388 4.608 4.170 0.083 0.000 0.276 199 I C -0.127 176.031 176.117 0.068 0.000 1.074 199 I CA -0.270 61.058 61.300 0.046 0.000 1.124 199 I CB 1.376 39.430 38.000 0.089 0.000 1.225 199 I HN 0.277 nan 8.210 nan 0.000 0.482 200 A N 3.937 126.718 122.820 -0.064 0.000 2.414 200 A HA 1.068 5.438 4.320 0.083 0.000 0.278 200 A C 0.075 177.397 177.584 -0.436 0.000 1.228 200 A CA -0.246 51.746 52.037 -0.075 0.000 0.857 200 A CB 1.645 20.657 19.000 0.021 0.000 1.389 200 A HN 0.812 nan 8.150 nan 0.000 0.452 201 G N -1.072 107.569 108.800 -0.265 0.000 2.339 201 G HA2 0.306 4.317 3.960 0.083 0.000 0.275 201 G HA3 0.306 4.317 3.960 0.083 0.000 0.275 201 G C -1.120 173.798 174.900 0.030 0.000 1.323 201 G CA -0.133 44.789 45.100 -0.296 0.000 0.927 201 G HN 0.858 nan 8.290 nan 0.000 0.486 202 E N 1.088 121.388 120.200 0.167 0.000 1.924 202 E HA 0.233 4.633 4.350 0.083 0.000 0.261 202 E C 0.053 176.813 176.600 0.267 0.000 1.088 202 E CA -0.498 56.034 56.400 0.220 0.000 0.909 202 E CB -0.475 29.348 29.700 0.206 0.000 1.112 202 E HN 0.468 nan 8.360 nan 0.000 0.425 203 H N 1.978 121.105 119.070 0.094 0.000 3.073 203 H HA -0.036 4.570 4.556 0.083 0.000 0.340 203 H C -0.034 175.160 175.328 -0.223 0.000 1.054 203 H CA 0.679 56.529 56.048 -0.331 0.000 1.372 203 H CB 0.683 29.869 29.762 -0.959 0.000 1.314 203 H HN 0.335 nan 8.280 nan 0.000 0.603 204 T N 2.136 116.617 114.554 -0.122 0.000 2.799 204 T HA 0.077 4.477 4.350 0.083 0.000 0.286 204 T C 0.494 175.245 174.700 0.085 0.000 0.973 204 T CA -0.580 61.514 62.100 -0.010 0.000 1.035 204 T CB 1.245 70.103 68.868 -0.017 0.000 0.932 204 T HN 0.492 nan 8.240 nan 0.000 0.469 205 S N 2.260 118.030 115.700 0.118 0.000 2.531 205 S HA 0.129 4.649 4.470 0.083 0.000 0.279 205 S C 1.046 175.736 174.600 0.149 0.000 1.305 205 S CA -0.658 57.648 58.200 0.175 0.000 1.058 205 S CB -0.189 63.087 63.200 0.127 0.000 0.899 205 S HN 0.630 nan 8.310 nan 0.000 0.493 206 F N 4.170 124.160 119.950 0.067 0.000 2.171 206 F HA -0.076 4.500 4.527 0.083 0.000 0.300 206 F C 1.672 177.497 175.800 0.043 0.000 1.090 206 F CA 1.780 59.812 58.000 0.054 0.000 1.293 206 F CB -0.044 38.978 39.000 0.036 0.000 1.013 206 F HN 0.633 nan 8.300 nan 0.000 0.486 207 D N 0.159 120.615 120.400 0.092 0.000 2.371 207 D HA -0.066 4.624 4.640 0.083 0.000 0.221 207 D C 0.986 177.249 176.300 -0.061 0.000 0.986 207 D CA 0.818 54.820 54.000 0.004 0.000 0.899 207 D CB -0.174 40.676 40.800 0.083 0.000 0.902 207 D HN 0.415 nan 8.370 nan 0.000 0.530 208 K N 0.328 120.691 120.400 -0.061 0.000 2.758 208 K HA 0.266 4.636 4.320 0.083 0.000 0.208 208 K C 0.045 176.574 176.600 -0.117 0.000 1.091 208 K CA -0.178 56.068 56.287 -0.069 0.000 1.059 208 K CB 1.105 33.590 32.500 -0.026 0.000 0.801 208 K HN -0.039 nan 8.250 nan 0.000 0.470 209 L N 2.006 123.125 121.223 -0.173 0.000 2.375 209 L HA 0.331 4.722 4.340 0.083 0.000 0.271 209 L C -2.016 174.689 176.870 -0.275 0.000 1.107 209 L CA -2.186 52.528 54.840 -0.210 0.000 0.806 209 L CB 0.236 42.214 42.059 -0.135 0.000 1.146 209 L HN -0.084 nan 8.230 nan 0.000 0.447 210 P HA -0.029 nan 4.420 nan 0.000 0.266 210 P C -0.070 177.101 177.300 -0.214 0.000 1.193 210 P CA 0.014 62.858 63.100 -0.425 0.000 0.770 210 P CB 0.608 31.851 31.700 -0.762 0.000 0.836 211 E N 0.057 120.188 120.200 -0.113 0.000 2.502 211 E HA 0.206 4.606 4.350 0.083 0.000 0.194 211 E C 0.747 177.367 176.600 0.034 0.000 1.062 211 E CA 0.249 56.630 56.400 -0.031 0.000 0.867 211 E CB -0.056 29.624 29.700 -0.034 0.000 0.888 211 E HN 0.670 nan 8.360 nan 0.000 0.510 212 G N -2.171 106.663 108.800 0.056 0.000 2.548 212 G HA2 0.515 4.525 3.960 0.083 0.000 0.301 212 G HA3 0.515 4.525 3.960 0.083 0.000 0.301 212 G C -0.207 174.790 174.900 0.161 0.000 1.349 212 G CA -0.242 44.925 45.100 0.110 0.000 0.792 212 G HN 0.387 nan 8.290 nan 0.000 0.481 213 G N -1.118 107.767 108.800 0.141 0.000 2.757 213 G HA2 0.258 4.268 3.960 0.083 0.000 0.638 213 G HA3 0.258 4.268 3.960 0.083 0.000 0.638 213 G C -0.746 174.278 174.900 0.205 0.000 1.344 213 G CA -0.105 45.081 45.100 0.143 0.000 0.855 213 G HN 0.925 nan 8.290 nan 0.000 0.537 214 R N -0.291 120.298 120.500 0.149 0.000 2.502 214 R HA 0.668 5.058 4.340 0.083 0.000 0.298 214 R C 0.233 176.594 176.300 0.103 0.000 1.018 214 R CA 0.106 56.266 56.100 0.099 0.000 0.899 214 R CB 1.859 32.173 30.300 0.022 0.000 1.181 214 R HN 1.282 nan 8.270 nan 0.000 0.444 215 A N 1.924 124.832 122.820 0.147 0.000 2.301 215 A HA 0.507 4.877 4.320 0.083 0.000 0.298 215 A C -0.110 177.424 177.584 -0.084 0.000 1.185 215 A CA -0.525 51.528 52.037 0.028 0.000 0.830 215 A CB 0.632 19.707 19.000 0.124 0.000 1.112 215 A HN 0.658 nan 8.150 nan 0.000 0.508 216 T N 0.463 114.918 114.554 -0.166 0.000 2.771 216 T HA 0.606 5.006 4.350 0.083 0.000 0.281 216 T C -0.802 173.807 174.700 -0.152 0.000 0.982 216 T CA -0.236 61.830 62.100 -0.056 0.000 0.978 216 T CB 0.315 69.176 68.868 -0.013 0.000 0.930 216 T HN 0.380 nan 8.240 nan 0.000 0.447 217 Y N 1.511 121.881 120.300 0.117 0.000 2.331 217 Y HA 0.568 5.168 4.550 0.083 0.000 0.338 217 Y C 0.919 176.884 175.900 0.108 0.000 0.992 217 Y CA -1.265 56.913 58.100 0.129 0.000 1.121 217 Y CB 1.534 40.092 38.460 0.163 0.000 1.184 217 Y HN 0.399 nan 8.280 nan 0.000 0.469 218 R N 1.995 122.623 120.500 0.212 0.000 2.494 218 R HA 0.780 5.170 4.340 0.083 0.000 0.305 218 R C -0.107 176.285 176.300 0.153 0.000 0.959 218 R CA -0.657 55.534 56.100 0.151 0.000 0.864 218 R CB 1.914 32.276 30.300 0.103 0.000 1.159 218 R HN 0.948 nan 8.270 nan 0.000 0.446 219 G N 0.409 109.284 108.800 0.126 0.000 2.510 219 G HA2 0.224 4.234 3.960 0.083 0.000 0.277 219 G HA3 0.224 4.234 3.960 0.083 0.000 0.277 219 G C -1.281 173.664 174.900 0.075 0.000 1.223 219 G CA -0.296 44.873 45.100 0.114 0.000 0.887 219 G HN 0.372 nan 8.290 nan 0.000 0.485 220 T N 0.450 115.004 114.554 -0.000 0.000 2.856 220 T HA 0.701 5.101 4.350 0.083 0.000 0.283 220 T C -0.358 174.322 174.700 -0.032 0.000 1.008 220 T CA 0.309 62.400 62.100 -0.016 0.000 0.997 220 T CB 1.494 70.355 68.868 -0.013 0.000 0.992 220 T HN 1.220 nan 8.240 nan 0.000 0.454 221 A N 3.384 126.231 122.820 0.045 0.000 2.304 221 A HA 0.794 5.164 4.320 0.083 0.000 0.314 221 A C -0.882 176.767 177.584 0.109 0.000 1.187 221 A CA -0.753 51.291 52.037 0.011 0.000 0.810 221 A CB 0.092 19.073 19.000 -0.031 0.000 1.183 221 A HN 0.760 nan 8.150 nan 0.000 0.487 222 F N 1.100 121.004 119.950 -0.076 0.000 2.529 222 F HA 0.872 5.449 4.527 0.083 0.000 0.320 222 F C 0.253 175.994 175.800 -0.097 0.000 1.118 222 F CA -0.901 57.060 58.000 -0.065 0.000 0.915 222 F CB 1.187 40.174 39.000 -0.022 0.000 1.161 222 F HN 0.659 nan 8.300 nan 0.000 0.445 223 G N 0.445 109.114 108.800 -0.218 0.000 3.209 223 G HA2 0.452 4.462 3.960 0.083 0.000 0.236 223 G HA3 0.452 4.462 3.960 0.083 0.000 0.236 223 G C -1.183 173.095 174.900 -1.038 0.000 1.329 223 G CA -1.149 43.590 45.100 -0.602 0.000 1.015 223 G HN 0.785 nan 8.290 nan 0.000 0.571 224 S N 0.170 115.224 115.700 -1.076 0.000 2.525 224 S HA 0.251 4.771 4.470 0.083 0.000 0.285 224 S C 0.165 174.588 174.600 -0.296 0.000 1.283 224 S CA 0.526 58.312 58.200 -0.691 0.000 1.072 224 S CB -0.194 62.847 63.200 -0.264 0.000 0.867 224 S HN 0.488 nan 8.310 nan 0.000 0.492 225 D N 1.930 122.228 120.400 -0.171 0.000 2.911 225 D HA -0.154 4.537 4.640 0.083 0.000 0.227 225 D C -0.586 175.675 176.300 -0.064 0.000 1.164 225 D CA 1.521 55.480 54.000 -0.068 0.000 0.782 225 D CB -0.998 39.777 40.800 -0.040 0.000 1.094 225 D HN 0.638 nan 8.370 nan 0.000 0.425 226 D N -1.075 119.276 120.400 -0.082 0.000 2.419 226 D HA 0.479 5.169 4.640 0.083 0.000 0.219 226 D C -0.462 175.853 176.300 0.025 0.000 1.349 226 D CA -0.102 53.877 54.000 -0.034 0.000 0.964 226 D CB 0.772 41.543 40.800 -0.049 0.000 1.463 226 D HN -0.044 nan 8.370 nan 0.000 0.573 227 A N 2.154 125.004 122.820 0.050 0.000 2.594 227 A HA 0.520 4.890 4.320 0.083 0.000 0.287 227 A C 1.319 178.953 177.584 0.083 0.000 1.227 227 A CA 0.300 52.396 52.037 0.099 0.000 0.952 227 A CB 0.356 19.369 19.000 0.021 0.000 1.161 227 A HN 0.436 nan 8.150 nan 0.000 0.524 228 G N -0.148 108.691 108.800 0.065 0.000 3.189 228 G HA2 0.395 4.405 3.960 0.083 0.000 0.225 228 G HA3 0.395 4.405 3.960 0.083 0.000 0.225 228 G C 0.733 175.687 174.900 0.090 0.000 1.159 228 G CA 0.461 45.598 45.100 0.063 0.000 0.763 228 G HN 0.652 nan 8.290 nan 0.000 0.549 229 G N 0.318 109.174 108.800 0.093 0.000 2.491 229 G HA2 0.425 4.435 3.960 0.083 0.000 0.242 229 G HA3 0.425 4.435 3.960 0.083 0.000 0.242 229 G C -0.341 174.619 174.900 0.099 0.000 1.266 229 G CA -0.385 44.768 45.100 0.088 0.000 0.844 229 G HN 0.241 nan 8.290 nan 0.000 0.571 230 K N 0.780 121.242 120.400 0.104 0.000 2.274 230 K HA 0.381 4.752 4.320 0.083 0.000 0.262 230 K C -1.122 175.505 176.600 0.046 0.000 0.961 230 K CA -0.820 55.532 56.287 0.107 0.000 0.833 230 K CB 2.042 34.669 32.500 0.210 0.000 1.102 230 K HN 0.218 nan 8.250 nan 0.000 0.436 231 L N 2.385 123.637 121.223 0.049 0.000 2.322 231 L HA 0.492 4.882 4.340 0.083 0.000 0.281 231 L C -0.994 175.921 176.870 0.075 0.000 1.014 231 L CA 0.040 54.902 54.840 0.036 0.000 0.815 231 L CB 1.664 43.728 42.059 0.009 0.000 1.247 231 L HN 0.560 nan 8.230 nan 0.000 0.421 232 T N 5.111 119.713 114.554 0.080 0.000 2.890 232 T HA 0.433 4.833 4.350 0.083 0.000 0.295 232 T C -1.543 173.253 174.700 0.160 0.000 0.993 232 T CA -0.262 61.904 62.100 0.109 0.000 0.979 232 T CB 0.814 69.716 68.868 0.057 0.000 0.967 232 T HN 0.405 nan 8.240 nan 0.000 0.441 233 Y N 1.608 121.951 120.300 0.072 0.000 2.477 233 Y HA 0.605 5.203 4.550 0.081 0.000 0.347 233 Y C -0.356 175.650 175.900 0.177 0.000 0.981 233 Y CA -0.487 57.651 58.100 0.063 0.000 1.033 233 Y CB 2.117 40.571 38.460 -0.010 0.000 1.245 233 Y HN 0.583 nan 8.280 nan 0.000 0.455 234 T N 6.295 120.695 114.554 -0.256 0.000 2.861 234 T HA 0.633 5.034 4.350 0.083 0.000 0.287 234 T C -1.012 173.579 174.700 -0.181 0.000 1.003 234 T CA -0.518 61.528 62.100 -0.090 0.000 0.977 234 T CB 1.004 69.793 68.868 -0.132 0.000 0.996 234 T HN 0.424 nan 8.240 nan 0.000 0.448 235 I N 2.269 122.819 120.570 -0.034 0.000 2.466 235 I HA 0.297 4.517 4.170 0.083 0.000 0.289 235 I C -0.663 175.235 176.117 -0.366 0.000 1.026 235 I CA -0.732 60.433 61.300 -0.226 0.000 1.078 235 I CB 1.888 39.715 38.000 -0.288 0.000 1.249 235 I HN 0.509 nan 8.210 nan 0.000 0.429 236 D N 6.298 126.521 120.400 -0.295 0.000 2.467 236 D HA 0.197 4.887 4.640 0.083 0.000 0.220 236 D C 0.720 176.911 176.300 -0.181 0.000 1.103 236 D CA -0.298 53.597 54.000 -0.176 0.000 0.886 236 D CB 0.602 41.353 40.800 -0.081 0.000 1.025 236 D HN 0.274 nan 8.370 nan 0.000 0.514 237 F N 2.127 122.098 119.950 0.035 0.000 2.250 237 F HA -0.116 4.462 4.527 0.085 0.000 0.301 237 F C 2.416 178.214 175.800 -0.003 0.000 1.077 237 F CA 0.876 58.885 58.000 0.014 0.000 1.348 237 F CB -0.418 38.584 39.000 0.004 0.000 1.040 237 F HN 0.471 nan 8.300 nan 0.000 0.509 238 A N 0.018 122.925 122.820 0.145 0.000 1.855 238 A HA 0.030 4.400 4.320 0.083 0.000 0.215 238 A C 2.328 179.945 177.584 0.056 0.000 1.191 238 A CA 1.623 53.710 52.037 0.084 0.000 0.613 238 A CB -1.206 17.830 19.000 0.059 0.000 0.829 238 A HN 0.260 nan 8.150 nan 0.000 0.442 239 A N -1.685 121.156 122.820 0.034 0.000 2.208 239 A HA 0.265 4.635 4.320 0.083 0.000 0.209 239 A C 1.004 178.608 177.584 0.032 0.000 1.161 239 A CA 0.817 52.870 52.037 0.025 0.000 0.782 239 A CB -0.421 18.583 19.000 0.008 0.000 0.816 239 A HN 0.483 nan 8.150 nan 0.000 0.477 240 K N -0.596 119.823 120.400 0.031 0.000 3.148 240 K HA -0.190 4.180 4.320 0.083 0.000 0.267 240 K C -0.498 176.121 176.600 0.032 0.000 0.996 240 K CA 0.938 57.252 56.287 0.045 0.000 0.737 240 K CB -1.348 31.219 32.500 0.112 0.000 1.308 240 K HN 0.776 nan 8.250 nan 0.000 0.470 241 Q N -0.895 118.892 119.800 -0.022 0.000 2.433 241 Q HA 0.682 5.072 4.340 0.083 0.000 0.279 241 Q C -0.032 175.939 176.000 -0.050 0.000 1.105 241 Q CA -0.787 55.010 55.803 -0.010 0.000 0.815 241 Q CB 2.534 31.265 28.738 -0.012 0.000 1.403 241 Q HN 0.301 nan 8.270 nan 0.000 0.435 242 G N 1.043 109.846 108.800 0.004 0.000 2.620 242 G HA2 0.635 4.645 3.960 0.083 0.000 0.301 242 G HA3 0.635 4.645 3.960 0.083 0.000 0.301 242 G C -1.510 173.272 174.900 -0.196 0.000 1.347 242 G CA -0.634 44.418 45.100 -0.079 0.000 0.971 242 G HN 0.707 nan 8.290 nan 0.000 0.488 243 N N -0.485 117.780 118.700 -0.726 0.000 2.405 243 N HA 0.795 5.585 4.740 0.083 0.000 0.274 243 N C -0.139 174.849 175.510 -0.871 0.000 1.170 243 N CA -0.474 52.261 53.050 -0.525 0.000 0.848 243 N CB 2.048 40.401 38.487 -0.223 0.000 1.629 243 N HN 0.861 nan 8.380 nan 0.000 0.481 244 G N -0.336 108.248 108.800 -0.359 0.000 2.870 244 G HA2 0.714 4.724 3.960 0.083 0.000 0.299 244 G HA3 0.714 4.724 3.960 0.083 0.000 0.299 244 G C -1.756 173.109 174.900 -0.060 0.000 1.324 244 G CA -0.792 44.240 45.100 -0.113 0.000 0.808 244 G HN 0.662 nan 8.290 nan 0.000 0.535 245 K N -0.520 119.869 120.400 -0.019 0.000 2.542 245 K HA 0.566 4.936 4.320 0.083 0.000 0.259 245 K C -1.652 174.927 176.600 -0.036 0.000 0.932 245 K CA -0.677 55.588 56.287 -0.037 0.000 0.820 245 K CB 2.400 34.877 32.500 -0.039 0.000 1.345 245 K HN 0.370 nan 8.250 nan 0.000 0.432 246 I N 3.015 123.556 120.570 -0.047 0.000 2.406 246 I HA 0.337 4.557 4.170 0.083 0.000 0.290 246 I C -0.564 175.508 176.117 -0.076 0.000 0.999 246 I CA -0.454 60.814 61.300 -0.052 0.000 1.124 246 I CB 1.867 39.835 38.000 -0.053 0.000 1.289 246 I HN 0.567 nan 8.210 nan 0.000 0.441 247 E N 3.638 123.768 120.200 -0.117 0.000 2.393 247 E HA 0.450 4.850 4.350 0.083 0.000 0.273 247 E C -0.907 175.566 176.600 -0.213 0.000 0.918 247 E CA -0.867 55.376 56.400 -0.262 0.000 0.773 247 E CB 1.895 31.292 29.700 -0.504 0.000 1.275 247 E HN 0.686 nan 8.360 nan 0.000 0.451 248 H N -0.762 118.318 119.070 0.017 0.000 3.022 248 H HA -0.156 4.449 4.556 0.081 0.000 0.258 248 H C -0.494 174.838 175.328 0.007 0.000 1.212 248 H CA 0.042 56.098 56.048 0.013 0.000 1.126 248 H CB -1.453 28.318 29.762 0.016 0.000 1.267 248 H HN 0.240 nan 8.280 nan 0.000 0.345 249 L N 1.068 122.334 121.223 0.072 0.000 2.326 249 L HA 0.123 4.513 4.340 0.083 0.000 0.278 249 L C 1.646 178.531 176.870 0.026 0.000 1.092 249 L CA -0.147 54.713 54.840 0.033 0.000 0.810 249 L CB 0.916 42.970 42.059 -0.008 0.000 1.153 249 L HN 0.190 nan 8.230 nan 0.000 0.439 250 K N 0.761 121.170 120.400 0.014 0.000 2.113 250 K HA -0.133 4.238 4.320 0.083 0.000 0.208 250 K C 0.859 177.457 176.600 -0.003 0.000 1.047 250 K CA 1.015 57.308 56.287 0.009 0.000 0.928 250 K CB -0.026 32.473 32.500 -0.002 0.000 0.716 250 K HN 0.458 nan 8.250 nan 0.000 0.446 251 S N 0.926 116.611 115.700 -0.023 0.000 2.411 251 S HA 0.163 4.683 4.470 0.083 0.000 0.294 251 S C -2.030 172.539 174.600 -0.051 0.000 1.115 251 S CA -1.935 56.240 58.200 -0.041 0.000 1.071 251 S CB 0.963 64.125 63.200 -0.063 0.000 0.967 251 S HN -0.101 nan 8.310 nan 0.000 0.488 252 P HA -0.113 nan 4.420 nan 0.000 0.216 252 P C 0.854 178.087 177.300 -0.112 0.000 1.150 252 P CA 1.119 64.222 63.100 0.005 0.000 0.843 252 P CB 0.139 31.875 31.700 0.059 0.000 0.787 253 E N -1.065 118.955 120.200 -0.299 0.000 2.409 253 E HA -0.054 4.346 4.350 0.083 0.000 0.198 253 E C 1.594 177.867 176.600 -0.545 0.000 1.024 253 E CA 0.422 56.373 56.400 -0.748 0.000 0.861 253 E CB -0.378 29.029 29.700 -0.488 0.000 0.788 253 E HN 0.273 nan 8.360 nan 0.000 0.521 254 L N 0.359 121.429 121.223 -0.254 0.000 2.513 254 L HA 0.069 4.459 4.340 0.083 0.000 0.222 254 L C 0.434 177.256 176.870 -0.080 0.000 1.096 254 L CA -0.063 54.690 54.840 -0.145 0.000 0.857 254 L CB 0.113 42.112 42.059 -0.100 0.000 1.026 254 L HN -0.041 nan 8.230 nan 0.000 0.469 255 N N 1.919 120.593 118.700 -0.043 0.000 2.895 255 N HA 0.114 4.904 4.740 0.083 0.000 0.277 255 N C -0.077 175.490 175.510 0.095 0.000 1.185 255 N CA 0.141 53.199 53.050 0.014 0.000 1.106 255 N CB 0.447 38.949 38.487 0.025 0.000 1.422 255 N HN 0.051 nan 8.380 nan 0.000 0.521 256 V N -1.869 118.082 119.914 0.061 0.000 3.302 256 V HA 0.544 4.714 4.120 0.083 0.000 0.316 256 V C 0.197 176.314 176.094 0.039 0.000 1.111 256 V CA -0.933 61.434 62.300 0.111 0.000 1.029 256 V CB 1.915 33.793 31.823 0.092 0.000 1.170 256 V HN 0.090 nan 8.190 nan 0.000 0.452 257 D N 1.140 121.565 120.400 0.042 0.000 2.168 257 D HA 0.483 5.173 4.640 0.083 0.000 0.246 257 D C -0.955 175.339 176.300 -0.010 0.000 1.050 257 D CA -0.155 53.845 54.000 0.001 0.000 0.857 257 D CB 1.981 42.785 40.800 0.006 0.000 1.169 257 D HN 0.337 nan 8.370 nan 0.000 0.453 258 L N 2.319 123.495 121.223 -0.078 0.000 2.315 258 L HA 0.298 4.688 4.340 0.083 0.000 0.278 258 L C 0.868 177.778 176.870 0.066 0.000 1.088 258 L CA -0.692 54.043 54.840 -0.175 0.000 0.899 258 L CB -0.108 41.609 42.059 -0.571 0.000 1.277 258 L HN 0.364 nan 8.230 nan 0.000 0.431 259 A N 2.588 125.529 122.820 0.202 0.000 2.577 259 A HA 0.406 4.776 4.320 0.083 0.000 0.233 259 A C 0.893 178.595 177.584 0.197 0.000 1.076 259 A CA 0.274 52.409 52.037 0.164 0.000 0.767 259 A CB 0.035 19.120 19.000 0.143 0.000 1.017 259 A HN 0.830 nan 8.150 nan 0.000 0.511 260 A N 0.485 123.360 122.820 0.091 0.000 2.546 260 A HA 0.505 4.875 4.320 0.083 0.000 0.243 260 A C 0.589 178.230 177.584 0.095 0.000 1.063 260 A CA 0.638 52.715 52.037 0.067 0.000 0.757 260 A CB -0.528 18.481 19.000 0.015 0.000 0.991 260 A HN 2.363 nan 8.150 nan 0.000 0.503 261 A N 2.846 125.736 122.820 0.117 0.000 2.498 261 A HA 0.658 5.028 4.320 0.083 0.000 0.298 261 A C -0.778 176.843 177.584 0.062 0.000 1.075 261 A CA -0.807 51.275 52.037 0.074 0.000 0.714 261 A CB 1.017 20.049 19.000 0.054 0.000 1.299 261 A HN 0.770 nan 8.150 nan 0.000 0.407 262 D N 1.183 121.602 120.400 0.032 0.000 2.255 262 D HA 0.375 5.065 4.640 0.083 0.000 0.249 262 D C -0.159 176.179 176.300 0.063 0.000 1.078 262 D CA 0.320 54.348 54.000 0.046 0.000 0.896 262 D CB 1.338 42.157 40.800 0.031 0.000 1.194 262 D HN 0.428 nan 8.370 nan 0.000 0.429 263 I N 2.064 122.706 120.570 0.120 0.000 2.441 263 I HA 0.126 4.346 4.170 0.083 0.000 0.287 263 I C 0.821 177.063 176.117 0.208 0.000 1.049 263 I CA 0.082 61.493 61.300 0.186 0.000 1.381 263 I CB 0.500 38.654 38.000 0.256 0.000 1.409 263 I HN -0.031 nan 8.210 nan 0.000 0.523 264 K N 7.269 127.689 120.400 0.034 0.000 2.395 264 K HA 0.538 4.908 4.320 0.083 0.000 0.247 264 K C -2.652 173.639 176.600 -0.514 0.000 0.973 264 K CA -1.767 54.343 56.287 -0.296 0.000 0.828 264 K CB 2.362 34.738 32.500 -0.206 0.000 1.272 264 K HN 0.245 nan 8.250 nan 0.000 0.439 265 P HA 0.069 nan 4.420 nan 0.000 0.279 265 P C -0.730 176.401 177.300 -0.282 0.000 1.239 265 P CA -0.161 62.555 63.100 -0.640 0.000 0.789 265 P CB 0.731 31.994 31.700 -0.729 0.000 0.933 266 D N 1.539 121.850 120.400 -0.149 0.000 2.356 266 D HA 0.124 4.814 4.640 0.083 0.000 0.258 266 D C 1.862 178.066 176.300 -0.160 0.000 1.279 266 D CA 0.022 53.946 54.000 -0.127 0.000 1.016 266 D CB 0.128 40.864 40.800 -0.106 0.000 1.107 266 D HN 0.410 nan 8.370 nan 0.000 0.544 267 G N -0.400 108.311 108.800 -0.147 0.000 2.534 267 G HA2 -0.155 3.855 3.960 0.083 0.000 0.217 267 G HA3 -0.155 3.855 3.960 0.083 0.000 0.217 267 G C 1.120 175.913 174.900 -0.179 0.000 1.128 267 G CA 0.466 45.484 45.100 -0.137 0.000 0.784 267 G HN 0.349 nan 8.290 nan 0.000 0.542 268 K N -0.435 119.791 120.400 -0.290 0.000 2.358 268 K HA 0.241 4.611 4.320 0.083 0.000 0.200 268 K C 0.607 176.941 176.600 -0.443 0.000 1.030 268 K CA -0.440 55.593 56.287 -0.423 0.000 1.097 268 K CB 0.450 32.523 32.500 -0.712 0.000 0.862 268 K HN 0.046 nan 8.250 nan 0.000 0.534 269 R N 0.426 120.756 120.500 -0.282 0.000 3.774 269 R HA -0.150 4.240 4.340 0.083 0.000 0.320 269 R C -1.039 175.266 176.300 0.008 0.000 1.175 269 R CA 0.450 56.480 56.100 -0.116 0.000 0.849 269 R CB -2.691 27.588 30.300 -0.035 0.000 1.365 269 R HN 0.481 nan 8.270 nan 0.000 0.502 270 H N -0.174 118.894 119.070 -0.004 0.000 2.511 270 H HA 0.485 5.091 4.556 0.083 0.000 0.346 270 H C 0.621 175.988 175.328 0.065 0.000 1.128 270 H CA -0.196 55.864 56.048 0.021 0.000 1.342 270 H CB 1.075 30.793 29.762 -0.074 0.000 1.470 270 H HN 0.333 nan 8.280 nan 0.000 0.546 271 A N 3.015 125.983 122.820 0.247 0.000 2.444 271 A HA 0.377 4.747 4.320 0.083 0.000 0.273 271 A C 0.175 177.815 177.584 0.094 0.000 1.136 271 A CA -0.331 51.852 52.037 0.243 0.000 0.799 271 A CB -0.548 18.594 19.000 0.236 0.000 1.081 271 A HN 0.504 nan 8.150 nan 0.000 0.509 272 V N 0.948 120.910 119.914 0.079 0.000 3.074 272 V HA 0.889 5.059 4.120 0.083 0.000 0.314 272 V C -0.587 175.516 176.094 0.016 0.000 1.117 272 V CA -1.028 61.280 62.300 0.014 0.000 1.014 272 V CB 1.830 33.651 31.823 -0.003 0.000 1.057 272 V HN 0.669 nan 8.190 nan 0.000 0.438 273 I N 1.501 122.062 120.570 -0.016 0.000 2.586 273 I HA 0.615 4.835 4.170 0.083 0.000 0.288 273 I C -0.522 175.520 176.117 -0.126 0.000 1.147 273 I CA -0.176 61.113 61.300 -0.019 0.000 1.047 273 I CB 2.220 40.260 38.000 0.067 0.000 1.244 273 I HN 0.697 nan 8.210 nan 0.000 0.429 274 S N 2.822 118.399 115.700 -0.205 0.000 2.547 274 S HA 0.931 5.451 4.470 0.083 0.000 0.281 274 S C -0.167 174.174 174.600 -0.431 0.000 1.118 274 S CA -0.614 57.362 58.200 -0.374 0.000 0.947 274 S CB 2.348 65.415 63.200 -0.222 0.000 1.053 274 S HN 0.947 nan 8.310 nan 0.000 0.482 275 G N 1.185 109.554 108.800 -0.718 0.000 2.650 275 G HA2 0.634 4.644 3.960 0.083 0.000 0.310 275 G HA3 0.634 4.644 3.960 0.083 0.000 0.310 275 G C -1.035 173.689 174.900 -0.294 0.000 1.270 275 G CA -0.525 44.321 45.100 -0.425 0.000 0.810 275 G HN 0.837 nan 8.290 nan 0.000 0.493 276 S N -1.455 114.234 115.700 -0.017 0.000 2.687 276 S HA 0.738 5.258 4.470 0.083 0.000 0.283 276 S C -0.634 174.118 174.600 0.253 0.000 1.170 276 S CA -0.706 57.546 58.200 0.088 0.000 1.008 276 S CB 1.918 65.153 63.200 0.058 0.000 1.026 276 S HN 0.782 nan 8.310 nan 0.000 0.541 277 V N 2.032 122.057 119.914 0.186 0.000 2.384 277 V HA 0.423 4.593 4.120 0.083 0.000 0.287 277 V C -0.626 175.541 176.094 0.121 0.000 1.020 277 V CA -0.619 61.784 62.300 0.172 0.000 0.850 277 V CB 0.886 32.794 31.823 0.142 0.000 0.987 277 V HN 0.763 nan 8.190 nan 0.000 0.436 278 L N 5.368 126.658 121.223 0.112 0.000 2.329 278 L HA 0.556 4.946 4.340 0.083 0.000 0.279 278 L C -1.140 175.822 176.870 0.153 0.000 1.014 278 L CA -0.786 54.118 54.840 0.106 0.000 0.814 278 L CB 1.534 43.632 42.059 0.065 0.000 1.257 278 L HN 0.607 nan 8.230 nan 0.000 0.424 279 Y N 4.136 124.441 120.300 0.009 0.000 2.447 279 Y HA 0.331 4.883 4.550 0.003 0.000 0.325 279 Y C 0.007 175.907 175.900 0.001 0.000 0.976 279 Y CA -1.062 57.039 58.100 0.002 0.000 1.280 279 Y CB 0.613 39.075 38.460 0.004 0.000 1.104 279 Y HN 0.703 nan 8.280 nan 0.000 0.486 280 N N 4.741 123.220 118.700 -0.369 0.000 2.783 280 N HA -0.256 4.534 4.740 0.083 0.000 0.247 280 N C -0.055 175.364 175.510 -0.151 0.000 1.089 280 N CA 1.526 54.373 53.050 -0.339 0.000 0.690 280 N CB -1.205 36.968 38.487 -0.524 0.000 0.991 280 N HN 0.943 nan 8.380 nan 0.000 0.552 281 Q N -4.846 114.906 119.800 -0.079 0.000 2.374 281 Q HA -0.242 4.148 4.340 0.083 0.000 0.218 281 Q C -0.227 175.768 176.000 -0.009 0.000 0.691 281 Q CA 1.501 57.283 55.803 -0.035 0.000 1.340 281 Q CB -1.548 27.165 28.738 -0.041 0.000 1.498 281 Q HN 0.668 nan 8.270 nan 0.000 0.739 282 A N 0.890 123.714 122.820 0.006 0.000 2.318 282 A HA 0.459 4.829 4.320 0.083 0.000 0.324 282 A C -0.172 177.452 177.584 0.067 0.000 1.170 282 A CA -0.471 51.587 52.037 0.035 0.000 0.810 282 A CB 1.110 20.135 19.000 0.043 0.000 1.198 282 A HN 0.201 nan 8.150 nan 0.000 0.484 283 E N 1.534 121.767 120.200 0.055 0.000 2.328 283 E HA 0.061 4.461 4.350 0.083 0.000 0.265 283 E C -0.091 176.550 176.600 0.068 0.000 1.057 283 E CA 0.067 56.504 56.400 0.060 0.000 0.916 283 E CB 0.456 30.182 29.700 0.043 0.000 0.993 283 E HN 0.467 nan 8.360 nan 0.000 0.446 284 K N 2.135 122.583 120.400 0.081 0.000 2.402 284 K HA 0.250 4.620 4.320 0.083 0.000 0.203 284 K C 0.536 177.167 176.600 0.053 0.000 1.077 284 K CA 0.223 56.553 56.287 0.071 0.000 1.051 284 K CB 1.663 34.214 32.500 0.085 0.000 0.907 284 K HN 0.652 nan 8.250 nan 0.000 0.554 285 G N -0.344 108.489 108.800 0.055 0.000 2.399 285 G HA2 0.259 4.269 3.960 0.083 0.000 0.256 285 G HA3 0.259 4.269 3.960 0.083 0.000 0.256 285 G C -1.411 173.517 174.900 0.047 0.000 1.236 285 G CA -0.482 44.644 45.100 0.043 0.000 0.914 285 G HN -0.043 nan 8.290 nan 0.000 0.482 286 S N -1.270 114.451 115.700 0.035 0.000 2.618 286 S HA 0.829 5.349 4.470 0.083 0.000 0.277 286 S C -1.517 173.118 174.600 0.058 0.000 1.138 286 S CA -0.506 57.703 58.200 0.014 0.000 0.844 286 S CB 1.853 65.018 63.200 -0.058 0.000 1.127 286 S HN 1.560 nan 8.310 nan 0.000 0.474 287 Y N -1.393 118.883 120.300 -0.040 0.000 2.562 287 Y HA 0.876 5.477 4.550 0.084 0.000 0.345 287 Y C -1.034 174.828 175.900 -0.063 0.000 1.045 287 Y CA -0.819 57.244 58.100 -0.063 0.000 1.028 287 Y CB 1.273 39.701 38.460 -0.052 0.000 1.297 287 Y HN 0.496 nan 8.280 nan 0.000 0.463 288 S N 3.343 119.044 115.700 0.003 0.000 2.538 288 S HA 0.757 5.277 4.470 0.083 0.000 0.288 288 S C -1.319 173.300 174.600 0.031 0.000 1.108 288 S CA -0.735 57.425 58.200 -0.067 0.000 0.971 288 S CB 1.174 64.331 63.200 -0.070 0.000 1.041 288 S HN 0.672 nan 8.310 nan 0.000 0.483 289 L N 1.885 123.108 121.223 -0.000 0.000 2.388 289 L HA 0.773 5.163 4.340 0.083 0.000 0.264 289 L C 0.367 177.216 176.870 -0.035 0.000 0.998 289 L CA -0.782 54.040 54.840 -0.031 0.000 0.817 289 L CB 2.252 44.215 42.059 -0.160 0.000 1.338 289 L HN 0.778 nan 8.230 nan 0.000 0.414 290 G N 2.214 111.011 108.800 -0.005 0.000 2.417 290 G HA2 0.722 4.732 3.960 0.083 0.000 0.334 290 G HA3 0.722 4.732 3.960 0.083 0.000 0.334 290 G C -0.841 173.832 174.900 -0.377 0.000 1.150 290 G CA -0.531 44.451 45.100 -0.196 0.000 0.923 290 G HN 0.403 nan 8.290 nan 0.000 0.485 291 I N 0.671 120.930 120.570 -0.519 0.000 2.377 291 I HA 0.447 4.667 4.170 0.083 0.000 0.293 291 I C -0.890 174.877 176.117 -0.583 0.000 0.987 291 I CA -0.389 60.719 61.300 -0.321 0.000 1.185 291 I CB 1.493 39.459 38.000 -0.056 0.000 1.341 291 I HN 0.214 nan 8.210 nan 0.000 0.455 292 F N 2.559 122.515 119.950 0.010 0.000 2.593 292 F HA 0.803 5.380 4.527 0.082 0.000 0.320 292 F C 0.629 176.407 175.800 -0.038 0.000 1.060 292 F CA -0.669 57.321 58.000 -0.018 0.000 0.940 292 F CB 2.100 41.088 39.000 -0.021 0.000 1.268 292 F HN 0.626 nan 8.300 nan 0.000 0.475 293 G N 0.411 109.252 108.800 0.068 0.000 2.785 293 G HA2 0.145 4.155 3.960 0.083 0.000 0.686 293 G HA3 0.145 4.155 3.960 0.083 0.000 0.686 293 G C 0.673 175.470 174.900 -0.172 0.000 1.155 293 G CA -0.525 44.373 45.100 -0.337 0.000 0.760 293 G HN 1.285 nan 8.290 nan 0.000 0.624 294 G N 0.067 108.762 108.800 -0.176 0.000 2.479 294 G HA2 -0.043 3.967 3.960 0.083 0.000 0.220 294 G HA3 -0.043 3.967 3.960 0.083 0.000 0.220 294 G C 1.173 176.021 174.900 -0.088 0.000 1.115 294 G CA 1.423 46.474 45.100 -0.082 0.000 0.757 294 G HN 0.801 nan 8.290 nan 0.000 0.560 295 K N -0.237 120.094 120.400 -0.115 0.000 2.514 295 K HA 0.528 4.899 4.320 0.083 0.000 0.207 295 K C 0.809 177.376 176.600 -0.055 0.000 1.035 295 K CA 0.211 56.440 56.287 -0.096 0.000 1.113 295 K CB 0.900 33.351 32.500 -0.082 0.000 0.846 295 K HN 0.231 nan 8.250 nan 0.000 0.491 296 A N 1.440 124.257 122.820 -0.005 0.000 2.745 296 A HA -0.284 4.086 4.320 0.083 0.000 0.296 296 A C 1.003 178.754 177.584 0.278 0.000 1.500 296 A CA 0.965 53.098 52.037 0.159 0.000 0.766 296 A CB -1.874 17.276 19.000 0.250 0.000 1.030 296 A HN 0.509 nan 8.150 nan 0.000 0.489 297 Q N -0.299 119.591 119.800 0.149 0.000 2.230 297 Q HA 0.110 4.500 4.340 0.083 0.000 0.202 297 Q C 0.809 177.053 176.000 0.406 0.000 0.963 297 Q CA 1.740 57.660 55.803 0.194 0.000 0.866 297 Q CB 0.188 28.991 28.738 0.108 0.000 0.931 297 Q HN 0.924 nan 8.270 nan 0.000 0.452 298 E N -1.174 119.289 120.200 0.440 0.000 2.392 298 E HA 0.638 5.038 4.350 0.083 0.000 0.269 298 E C -1.458 175.309 176.600 0.278 0.000 0.924 298 E CA -0.843 55.819 56.400 0.437 0.000 0.784 298 E CB 2.769 32.681 29.700 0.353 0.000 1.292 298 E HN -0.240 nan 8.360 nan 0.000 0.447 299 V N 0.588 120.573 119.914 0.119 0.000 2.841 299 V HA 0.817 4.987 4.120 0.083 0.000 0.310 299 V C -1.395 174.735 176.094 0.059 0.000 1.090 299 V CA -0.449 61.825 62.300 -0.044 0.000 0.930 299 V CB 1.831 33.349 31.823 -0.509 0.000 1.014 299 V HN 0.796 nan 8.190 nan 0.000 0.425 300 A N 2.824 125.740 122.820 0.160 0.000 2.517 300 A HA 1.016 5.386 4.320 0.083 0.000 0.297 300 A C -0.168 177.477 177.584 0.103 0.000 1.050 300 A CA 0.236 52.330 52.037 0.094 0.000 0.694 300 A CB 1.971 20.975 19.000 0.008 0.000 1.277 300 A HN 1.703 nan 8.150 nan 0.000 0.400 301 G N -0.190 108.614 108.800 0.007 0.000 2.539 301 G HA2 0.778 4.788 3.960 0.083 0.000 0.138 301 G HA3 0.778 4.788 3.960 0.083 0.000 0.138 301 G C -0.378 174.490 174.900 -0.054 0.000 1.148 301 G CA 0.839 45.941 45.100 0.004 0.000 1.057 301 G HN 2.346 nan 8.290 nan 0.000 0.511 302 S N -1.335 114.334 115.700 -0.051 0.000 2.588 302 S HA 0.868 5.388 4.470 0.083 0.000 0.269 302 S C -1.081 173.485 174.600 -0.057 0.000 1.157 302 S CA 0.580 58.722 58.200 -0.097 0.000 0.824 302 S CB 1.299 64.423 63.200 -0.126 0.000 1.126 302 S HN 2.412 nan 8.310 nan 0.000 0.464 303 A N 1.090 123.859 122.820 -0.085 0.000 2.414 303 A HA 0.816 5.186 4.320 0.083 0.000 0.306 303 A C -1.034 176.491 177.584 -0.098 0.000 1.054 303 A CA -0.682 51.334 52.037 -0.035 0.000 0.724 303 A CB 1.383 20.379 19.000 -0.008 0.000 1.267 303 A HN 0.812 nan 8.150 nan 0.000 0.418 304 E N 1.240 121.389 120.200 -0.085 0.000 2.141 304 E HA 0.489 4.889 4.350 0.083 0.000 0.259 304 E C -1.261 175.351 176.600 0.020 0.000 0.883 304 E CA -0.497 55.861 56.400 -0.070 0.000 0.744 304 E CB 2.041 31.651 29.700 -0.150 0.000 1.150 304 E HN 0.378 nan 8.360 nan 0.000 0.420 305 V N 3.311 123.253 119.914 0.047 0.000 2.513 305 V HA 0.277 4.447 4.120 0.083 0.000 0.299 305 V C 0.002 176.112 176.094 0.026 0.000 1.035 305 V CA -0.953 61.363 62.300 0.025 0.000 0.889 305 V CB 1.704 33.520 31.823 -0.011 0.000 0.988 305 V HN 0.545 nan 8.190 nan 0.000 0.440 306 K N 2.880 123.292 120.400 0.019 0.000 2.297 306 K HA 0.526 4.896 4.320 0.083 0.000 0.286 306 K C 0.277 176.866 176.600 -0.017 0.000 1.053 306 K CA -0.116 56.180 56.287 0.015 0.000 0.940 306 K CB 1.181 33.697 32.500 0.026 0.000 1.019 306 K HN 0.985 nan 8.250 nan 0.000 0.475 307 T N -1.948 112.592 114.554 -0.022 0.000 2.883 307 T HA 0.213 4.613 4.350 0.083 0.000 0.284 307 T C 0.791 175.480 174.700 -0.018 0.000 1.041 307 T CA -0.852 61.219 62.100 -0.049 0.000 1.007 307 T CB 1.129 69.954 68.868 -0.071 0.000 1.220 307 T HN 0.250 nan 8.240 nan 0.000 0.552 308 V N 0.152 120.055 119.914 -0.018 0.000 3.611 308 V HA 0.393 4.563 4.120 0.083 0.000 0.281 308 V C 0.306 176.400 176.094 -0.000 0.000 1.247 308 V CA 0.475 62.774 62.300 -0.001 0.000 1.198 308 V CB -1.636 30.190 31.823 0.006 0.000 0.977 308 V HN 0.746 nan 8.190 nan 0.000 0.445 309 N N -0.318 118.380 118.700 -0.004 0.000 2.036 309 N HA 0.287 5.077 4.740 0.083 0.000 0.228 309 N C 0.990 176.502 175.510 0.005 0.000 1.368 309 N CA 0.865 53.915 53.050 0.000 0.000 0.846 309 N CB 1.655 40.140 38.487 -0.003 0.000 1.145 309 N HN 0.544 nan 8.380 nan 0.000 0.502 310 G N 0.144 108.949 108.800 0.008 0.000 2.604 310 G HA2 0.313 4.323 3.960 0.083 0.000 0.202 310 G HA3 0.313 4.323 3.960 0.083 0.000 0.202 310 G C 0.010 174.918 174.900 0.013 0.000 1.212 310 G CA -0.080 45.024 45.100 0.007 0.000 0.627 310 G HN 0.057 nan 8.290 nan 0.000 0.850 311 I N 2.867 123.454 120.570 0.029 0.000 2.396 311 I HA 0.371 4.591 4.170 0.083 0.000 0.289 311 I C -0.231 175.931 176.117 0.075 0.000 1.056 311 I CA -0.307 61.027 61.300 0.057 0.000 1.365 311 I CB 0.856 38.903 38.000 0.077 0.000 1.407 311 I HN 0.001 nan 8.210 nan 0.000 0.509 312 R N 5.521 126.083 120.500 0.104 0.000 2.740 312 R HA 0.522 4.912 4.340 0.083 0.000 0.282 312 R C -0.721 175.745 176.300 0.278 0.000 0.969 312 R CA -0.905 55.275 56.100 0.133 0.000 0.918 312 R CB 1.608 31.938 30.300 0.050 0.000 1.175 312 R HN 0.607 nan 8.270 nan 0.000 0.464 313 H N 1.758 120.902 119.070 0.123 0.000 2.479 313 H HA 0.553 5.157 4.556 0.081 0.000 0.335 313 H C -0.079 175.327 175.328 0.130 0.000 1.142 313 H CA -0.728 55.393 56.048 0.121 0.000 1.234 313 H CB 1.979 31.818 29.762 0.128 0.000 1.503 313 H HN 0.252 nan 8.280 nan 0.000 0.510 314 I N 1.303 121.934 120.570 0.101 0.000 2.533 314 I HA 0.259 4.480 4.170 0.083 0.000 0.290 314 I C 0.421 176.390 176.117 -0.247 0.000 1.056 314 I CA -0.817 60.440 61.300 -0.073 0.000 1.057 314 I CB 2.181 40.120 38.000 -0.102 0.000 1.240 314 I HN 0.610 nan 8.210 nan 0.000 0.423 315 G N 6.577 114.992 108.800 -0.643 0.000 2.372 315 G HA2 0.664 4.674 3.960 0.083 0.000 0.283 315 G HA3 0.664 4.674 3.960 0.083 0.000 0.283 315 G C -0.759 173.789 174.900 -0.586 0.000 1.177 315 G CA -0.367 44.175 45.100 -0.930 0.000 0.842 315 G HN 0.462 nan 8.290 nan 0.000 0.503 316 L N 1.400 122.454 121.223 -0.282 0.000 2.381 316 L HA 0.742 5.132 4.340 0.083 0.000 0.274 316 L C -0.008 176.782 176.870 -0.134 0.000 0.988 316 L CA -0.887 53.844 54.840 -0.182 0.000 0.824 316 L CB 2.324 44.283 42.059 -0.167 0.000 1.263 316 L HN 0.641 nan 8.230 nan 0.000 0.410 317 A N 2.791 125.513 122.820 -0.164 0.000 2.497 317 A HA 0.883 5.253 4.320 0.083 0.000 0.280 317 A C -1.004 176.553 177.584 -0.046 0.000 1.065 317 A CA -0.205 51.755 52.037 -0.130 0.000 0.781 317 A CB 1.505 20.332 19.000 -0.288 0.000 1.289 317 A HN 0.783 nan 8.150 nan 0.000 0.415 318 A N 2.538 125.387 122.820 0.049 0.000 2.469 318 A HA 0.970 5.340 4.320 0.083 0.000 0.299 318 A C -0.583 177.164 177.584 0.271 0.000 1.098 318 A CA -0.524 51.604 52.037 0.151 0.000 0.737 318 A CB 1.525 20.623 19.000 0.164 0.000 1.312 318 A HN 1.335 nan 8.150 nan 0.000 0.414 319 K N 0.507 121.093 120.400 0.309 0.000 2.508 319 K HA 0.604 4.974 4.320 0.083 0.000 0.260 319 K C -0.882 175.850 176.600 0.218 0.000 0.949 319 K CA -0.784 55.703 56.287 0.334 0.000 0.834 319 K CB 1.490 34.129 32.500 0.232 0.000 1.365 319 K HN 0.814 nan 8.250 nan 0.000 0.437 320 Q N 1.140 120.995 119.800 0.092 0.000 2.221 320 Q HA 0.292 4.682 4.340 0.083 0.000 0.242 320 Q C -0.609 175.394 176.000 0.005 0.000 0.940 320 Q CA -0.956 54.796 55.803 -0.084 0.000 0.896 320 Q CB 1.190 29.733 28.738 -0.326 0.000 1.226 320 Q HN 0.555 nan 8.270 nan 0.000 0.463 321 E N 0.000 120.195 120.200 -0.008 0.000 2.725 321 E HA 0.000 4.400 4.350 0.083 0.000 0.291 321 E CA 0.000 56.408 56.400 0.014 0.000 0.976 321 E CB 0.000 29.703 29.700 0.005 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440