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 2gwc_1_G DATA FIRST_RESID 77 DATA SEQUENCE ATEPLTREDL IAYLASGCKS KEKWRIGTEH EKFGFEVNTL RPXKYDQIAE DATA SEQUENCE LLNSIAERFE WEKVXEGDKI IGLKQGKQSI SLEPGGQFEL SGAPLETLHQ DATA SEQUENCE TcAEVNSHLY QVKAVAEEXG IGFLGXGFQP KWRREDIPTX PKGRYDIXRN DATA SEQUENCE YXPKVGSLGL DXXLRTCTVQ VNLDFSSEAD XIRKFRAGLA LQPIATALFA DATA SEQUENCE NSPFTEGKPN GFLSXRSHIW TDTDKDRTGX LPFVFDDSFG FEQYVDYALD DATA SEQUENCE VPXYFAYRNG KYVDcTGXTF RQFLAGKLPc LPGELPTYND WENHLTTIFP DATA SEQUENCE EVRLKRYXEX RGADGGPWRR LcALPAFWVG LLYDEDVLQS VLDLTADWTP DATA SEQUENCE AEREXLRNKV PVTGLKTPFR DGLLKHVAED VLKLAKDGLE RRGYKEVGFL DATA SEQUENCE NAVTEVVRTG VTPAENLLEX YNGEWGQSVD PVFQELLY 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.578 177.584 -0.009 0.000 1.274 77 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 77 A CB 0.000 19.001 19.000 0.002 0.000 0.831 78 T N 0.539 115.083 114.554 -0.017 0.000 2.728 78 T HA 0.590 4.943 4.350 0.004 0.000 0.296 78 T C -0.359 174.322 174.700 -0.033 0.000 0.940 78 T CA 0.103 62.185 62.100 -0.029 0.000 1.013 78 T CB 0.449 69.298 68.868 -0.033 0.000 0.912 78 T HN 0.808 nan 8.240 nan 0.000 0.484 79 E N 5.330 125.505 120.200 -0.041 0.000 2.244 79 E HA 0.507 4.860 4.350 0.004 0.000 0.260 79 E C -2.494 174.059 176.600 -0.078 0.000 0.884 79 E CA -1.840 54.533 56.400 -0.044 0.000 0.777 79 E CB 1.212 30.898 29.700 -0.023 0.000 1.197 79 E HN 0.552 nan 8.360 nan 0.000 0.416 80 P HA 0.152 nan 4.420 nan 0.000 0.276 80 P C -0.448 176.758 177.300 -0.157 0.000 1.230 80 P CA -0.214 62.807 63.100 -0.131 0.000 0.776 80 P CB 0.592 32.222 31.700 -0.116 0.000 0.888 81 L N 2.267 123.346 121.223 -0.239 0.000 2.456 81 L HA 0.227 4.569 4.340 0.004 0.000 0.272 81 L C 1.370 178.105 176.870 -0.225 0.000 1.189 81 L CA 0.040 54.710 54.840 -0.285 0.000 0.846 81 L CB 0.175 41.959 42.059 -0.458 0.000 1.111 81 L HN 0.549 nan 8.230 nan 0.000 0.475 82 T N -1.222 113.222 114.554 -0.182 0.000 2.938 82 T HA 0.300 4.652 4.350 0.004 0.000 0.285 82 T C 0.863 175.456 174.700 -0.178 0.000 1.028 82 T CA -0.881 61.130 62.100 -0.149 0.000 1.005 82 T CB 1.945 70.758 68.868 -0.092 0.000 1.157 82 T HN 0.618 nan 8.240 nan 0.000 0.550 83 R N 0.249 120.660 120.500 -0.148 0.000 2.105 83 R HA -0.150 4.193 4.340 0.004 0.000 0.239 83 R C 2.203 178.442 176.300 -0.102 0.000 1.135 83 R CA 1.971 57.982 56.100 -0.149 0.000 0.967 83 R CB -0.346 29.900 30.300 -0.091 0.000 0.861 83 R HN 0.912 nan 8.270 nan 0.000 0.442 84 E N 0.103 120.268 120.200 -0.059 0.000 2.118 84 E HA -0.216 4.137 4.350 0.004 0.000 0.195 84 E C 1.012 177.610 176.600 -0.004 0.000 0.992 84 E CA 1.677 58.065 56.400 -0.020 0.000 0.804 84 E CB 0.002 29.695 29.700 -0.012 0.000 0.741 84 E HN 0.390 nan 8.360 nan 0.000 0.458 85 D N 0.563 120.952 120.400 -0.017 0.000 2.144 85 D HA -0.139 4.504 4.640 0.004 0.000 0.200 85 D C 2.137 178.497 176.300 0.099 0.000 0.978 85 D CA 0.776 54.815 54.000 0.064 0.000 0.833 85 D CB -0.165 40.662 40.800 0.045 0.000 0.961 85 D HN 0.305 nan 8.370 nan 0.000 0.470 86 L N 0.349 121.500 121.223 -0.119 0.000 2.093 86 L HA -0.088 4.255 4.340 0.004 0.000 0.208 86 L C 2.502 179.461 176.870 0.148 0.000 1.085 86 L CA 0.613 55.297 54.840 -0.261 0.000 0.755 86 L CB -0.329 41.176 42.059 -0.924 0.000 0.904 86 L HN 0.001 nan 8.230 nan 0.000 0.435 87 I N 0.306 120.931 120.570 0.091 0.000 2.179 87 I HA -0.264 3.908 4.170 0.004 0.000 0.242 87 I C 2.856 178.993 176.117 0.033 0.000 1.088 87 I CA 1.230 62.604 61.300 0.123 0.000 1.357 87 I CB -0.456 37.598 38.000 0.089 0.000 1.051 87 I HN 0.178 nan 8.210 nan 0.000 0.409 88 A N 0.053 122.894 122.820 0.036 0.000 1.940 88 A HA -0.294 4.029 4.320 0.004 0.000 0.219 88 A C 2.291 179.878 177.584 0.006 0.000 1.176 88 A CA 1.596 53.626 52.037 -0.012 0.000 0.631 88 A CB -1.064 17.953 19.000 0.030 0.000 0.814 88 A HN 0.547 nan 8.150 nan 0.000 0.446 89 Y N 0.606 120.923 120.300 0.028 0.000 2.128 89 Y HA -0.216 4.337 4.550 0.004 0.000 0.284 89 Y C 1.979 177.892 175.900 0.022 0.000 1.154 89 Y CA 2.018 60.156 58.100 0.062 0.000 1.149 89 Y CB -0.305 38.344 38.460 0.315 0.000 0.976 89 Y HN 0.233 nan 8.280 nan 0.000 0.505 90 L N -0.449 120.804 121.223 0.049 0.000 2.017 90 L HA -0.210 4.132 4.340 0.004 0.000 0.208 90 L C 2.776 179.385 176.870 -0.436 0.000 1.073 90 L CA 1.205 55.970 54.840 -0.125 0.000 0.745 90 L CB -1.123 40.976 42.059 0.067 0.000 0.894 90 L HN 0.332 nan 8.230 nan 0.000 0.432 91 A N 0.238 122.580 122.820 -0.798 0.000 2.019 91 A HA -0.208 4.114 4.320 0.004 0.000 0.219 91 A C 2.467 179.884 177.584 -0.279 0.000 1.164 91 A CA 1.762 53.278 52.037 -0.867 0.000 0.644 91 A CB -0.642 17.953 19.000 -0.675 0.000 0.805 91 A HN 0.549 nan 8.150 nan 0.000 0.449 92 S N -0.470 115.087 115.700 -0.239 0.000 2.500 92 S HA 0.028 4.500 4.470 0.004 0.000 0.239 92 S C 1.772 176.276 174.600 -0.159 0.000 0.989 92 S CA 1.144 59.239 58.200 -0.176 0.000 0.951 92 S CB -0.831 62.243 63.200 -0.210 0.000 0.759 92 S HN 0.654 nan 8.310 nan 0.000 0.523 93 G N 0.356 109.065 108.800 -0.152 0.000 2.598 93 G HA2 -0.002 3.960 3.960 0.004 0.000 0.215 93 G HA3 -0.002 3.960 3.960 0.004 0.000 0.215 93 G C 0.522 175.258 174.900 -0.273 0.000 1.131 93 G CA 0.181 45.153 45.100 -0.214 0.000 0.785 93 G HN 0.601 nan 8.290 nan 0.000 0.539 94 C N 1.708 121.001 119.300 -0.011 0.000 2.590 94 C HA 0.438 4.900 4.460 0.004 0.000 0.411 94 C C 0.677 175.676 174.990 0.016 0.000 1.420 94 C CA -0.424 58.650 59.018 0.094 0.000 1.643 94 C CB -1.006 26.875 27.740 0.235 0.000 2.528 94 C HN 0.596 nan 8.230 nan 0.000 0.606 95 K N 1.804 122.242 120.400 0.063 0.000 2.508 95 K HA 0.599 4.921 4.320 0.004 0.000 0.260 95 K C -0.489 176.214 176.600 0.171 0.000 0.949 95 K CA -0.359 55.982 56.287 0.091 0.000 0.834 95 K CB 1.260 33.790 32.500 0.050 0.000 1.365 95 K HN 0.583 nan 8.250 nan 0.000 0.437 96 S N 0.537 116.239 115.700 0.003 0.000 2.576 96 S HA -0.004 4.469 4.470 0.004 0.000 0.272 96 S C 1.075 175.363 174.600 -0.520 0.000 1.352 96 S CA -0.117 57.989 58.200 -0.155 0.000 1.021 96 S CB 1.332 64.443 63.200 -0.149 0.000 0.887 96 S HN 0.888 nan 8.310 nan 0.000 0.542 97 K N 1.274 121.128 120.400 -0.910 0.000 2.103 97 K HA -0.191 4.132 4.320 0.004 0.000 0.207 97 K C 2.096 178.072 176.600 -1.041 0.000 1.048 97 K CA 1.808 57.003 56.287 -1.820 0.000 0.930 97 K CB -0.270 31.390 32.500 -1.399 0.000 0.716 97 K HN 0.845 nan 8.250 nan 0.000 0.444 98 E N 0.332 120.213 120.200 -0.531 0.000 2.338 98 E HA -0.186 4.166 4.350 0.004 0.000 0.197 98 E C 0.832 177.325 176.600 -0.179 0.000 1.007 98 E CA 0.992 57.225 56.400 -0.278 0.000 0.849 98 E CB 0.081 29.674 29.700 -0.177 0.000 0.774 98 E HN 0.161 nan 8.360 nan 0.000 0.506 99 K N 0.178 120.466 120.400 -0.186 0.000 2.358 99 K HA 0.089 4.411 4.320 0.004 0.000 0.197 99 K C -0.171 176.479 176.600 0.082 0.000 1.025 99 K CA -0.244 56.015 56.287 -0.046 0.000 1.104 99 K CB 0.036 32.516 32.500 -0.034 0.000 0.855 99 K HN 0.103 nan 8.250 nan 0.000 0.531 100 W N 2.347 123.563 121.300 -0.141 0.000 2.216 100 W HA 0.148 4.811 4.660 0.004 0.000 0.326 100 W C 0.868 177.362 176.519 -0.042 0.000 1.319 100 W CA -0.442 56.801 57.345 -0.170 0.000 1.213 100 W CB 0.221 29.372 29.460 -0.515 0.000 1.171 100 W HN -0.174 nan 8.180 nan 0.000 0.557 101 R N 2.314 122.971 120.500 0.261 0.000 2.905 101 R HA 0.652 4.994 4.340 0.004 0.000 0.260 101 R C -0.891 175.510 176.300 0.169 0.000 1.086 101 R CA -1.433 54.768 56.100 0.167 0.000 0.978 101 R CB 1.238 31.561 30.300 0.040 0.000 1.215 101 R HN 0.402 nan 8.270 nan 0.000 0.480 102 I N 0.203 120.805 120.570 0.054 0.000 2.410 102 I HA 0.439 4.611 4.170 0.004 0.000 0.286 102 I C 0.333 176.399 176.117 -0.084 0.000 1.009 102 I CA -0.739 60.543 61.300 -0.030 0.000 1.111 102 I CB 2.211 40.189 38.000 -0.037 0.000 1.262 102 I HN 0.532 nan 8.210 nan 0.000 0.443 103 G N 3.515 112.236 108.800 -0.131 0.000 2.478 103 G HA2 0.659 4.622 3.960 0.004 0.000 0.317 103 G HA3 0.659 4.622 3.960 0.004 0.000 0.317 103 G C -0.794 174.036 174.900 -0.116 0.000 1.259 103 G CA -0.304 44.708 45.100 -0.148 0.000 0.933 103 G HN 0.432 nan 8.290 nan 0.000 0.478 104 T N 2.232 116.740 114.554 -0.076 0.000 2.824 104 T HA 0.493 4.845 4.350 0.004 0.000 0.282 104 T C -0.533 174.162 174.700 -0.009 0.000 0.993 104 T CA -0.452 61.627 62.100 -0.035 0.000 0.967 104 T CB 1.771 70.626 68.868 -0.020 0.000 0.960 104 T HN 0.571 nan 8.240 nan 0.000 0.441 105 E N 2.031 122.234 120.200 0.006 0.000 2.238 105 E HA 0.580 4.933 4.350 0.004 0.000 0.267 105 E C -0.900 175.745 176.600 0.075 0.000 0.887 105 E CA -1.033 55.364 56.400 -0.005 0.000 0.769 105 E CB 1.903 31.584 29.700 -0.031 0.000 1.187 105 E HN 0.876 nan 8.360 nan 0.000 0.416 106 H N -0.699 118.346 119.070 -0.042 0.000 3.012 106 H HA 0.545 5.103 4.556 0.004 0.000 0.367 106 H C -1.288 174.023 175.328 -0.028 0.000 1.211 106 H CA -1.004 55.037 56.048 -0.011 0.000 1.139 106 H CB 1.419 31.197 29.762 0.026 0.000 1.838 106 H HN 0.289 nan 8.280 nan 0.000 0.550 107 E N 1.213 121.408 120.200 -0.008 0.000 2.244 107 E HA 0.497 4.849 4.350 0.004 0.000 0.266 107 E C -1.101 175.523 176.600 0.039 0.000 0.914 107 E CA -1.280 55.079 56.400 -0.068 0.000 0.794 107 E CB 2.497 32.147 29.700 -0.084 0.000 1.210 107 E HN 0.562 nan 8.360 nan 0.000 0.414 108 K N 1.301 121.734 120.400 0.054 0.000 2.469 108 K HA 0.451 4.773 4.320 0.004 0.000 0.254 108 K C -1.257 175.474 176.600 0.220 0.000 0.939 108 K CA -0.838 55.575 56.287 0.211 0.000 0.812 108 K CB 1.519 34.231 32.500 0.353 0.000 1.301 108 K HN 0.248 nan 8.250 nan 0.000 0.433 109 F N 1.142 121.387 119.950 0.493 0.000 2.411 109 F HA 0.317 4.846 4.527 0.004 0.000 0.355 109 F C 1.170 177.239 175.800 0.449 0.000 1.117 109 F CA -0.349 57.898 58.000 0.411 0.000 1.139 109 F CB 1.171 40.355 39.000 0.308 0.000 1.120 109 F HN 0.601 nan 8.300 nan 0.000 0.493 110 G N 3.668 112.709 108.800 0.401 0.000 2.395 110 G HA2 0.525 4.487 3.960 0.004 0.000 0.283 110 G HA3 0.525 4.487 3.960 0.004 0.000 0.283 110 G C -1.335 173.596 174.900 0.051 0.000 1.178 110 G CA -0.360 44.586 45.100 -0.256 0.000 0.837 110 G HN 0.593 nan 8.290 nan 0.000 0.518 111 F N -0.983 118.825 119.950 -0.237 0.000 2.631 111 F HA 0.584 5.114 4.527 0.004 0.000 0.308 111 F C -0.357 175.347 175.800 -0.160 0.000 1.097 111 F CA -1.482 56.459 58.000 -0.099 0.000 0.952 111 F CB 1.318 40.366 39.000 0.081 0.000 1.307 111 F HN 0.409 nan 8.300 nan 0.000 0.450 112 E N 1.766 121.937 120.200 -0.047 0.000 2.299 112 E HA 0.161 4.513 4.350 0.004 0.000 0.272 112 E C 0.581 177.176 176.600 -0.008 0.000 1.043 112 E CA -0.323 56.011 56.400 -0.111 0.000 0.895 112 E CB 2.045 31.700 29.700 -0.075 0.000 1.011 112 E HN 0.643 nan 8.360 nan 0.000 0.432 113 V N 3.793 123.633 119.914 -0.123 0.000 2.490 113 V HA -0.274 3.849 4.120 0.004 0.000 0.250 113 V C 1.415 177.537 176.094 0.047 0.000 1.061 113 V CA 1.650 63.951 62.300 0.002 0.000 1.064 113 V CB -0.335 31.443 31.823 -0.075 0.000 0.670 113 V HN 0.583 nan 8.190 nan 0.000 0.461 114 N N -0.124 118.573 118.700 -0.006 0.000 2.395 114 N HA -0.053 4.689 4.740 0.004 0.000 0.175 114 N C 1.887 177.386 175.510 -0.018 0.000 1.029 114 N CA 1.550 54.592 53.050 -0.013 0.000 0.897 114 N CB -0.008 38.464 38.487 -0.025 0.000 0.991 114 N HN 0.694 nan 8.380 nan 0.000 0.441 115 T N -2.203 112.343 114.554 -0.013 0.000 2.990 115 T HA 0.280 4.632 4.350 0.004 0.000 0.250 115 T C 0.974 175.683 174.700 0.016 0.000 1.041 115 T CA -0.081 62.017 62.100 -0.003 0.000 1.010 115 T CB 0.197 69.055 68.868 -0.018 0.000 1.003 115 T HN 0.106 nan 8.240 nan 0.000 0.499 116 L N -0.667 120.549 121.223 -0.011 0.000 4.884 116 L HA -0.202 4.140 4.340 0.004 0.000 0.430 116 L C 0.453 177.399 176.870 0.127 0.000 1.087 116 L CA 0.257 55.008 54.840 -0.148 0.000 1.033 116 L CB -1.813 39.831 42.059 -0.693 0.000 2.030 116 L HN 0.332 nan 8.230 nan 0.000 0.762 117 R N 1.166 121.700 120.500 0.057 0.000 2.643 117 R HA 0.250 4.593 4.340 0.004 0.000 0.270 117 R C -1.769 174.446 176.300 -0.142 0.000 1.061 117 R CA -1.281 54.677 56.100 -0.236 0.000 1.107 117 R CB 0.222 30.333 30.300 -0.315 0.000 0.999 117 R HN -0.058 nan 8.270 nan 0.000 0.460 121 Y N 2.560 122.869 120.300 0.016 0.000 2.165 121 Y HA -0.278 4.275 4.550 0.004 0.000 0.286 121 Y C 1.920 177.837 175.900 0.029 0.000 1.155 121 Y CA 2.806 60.928 58.100 0.037 0.000 1.164 121 Y CB -0.035 38.446 38.460 0.035 0.000 0.978 121 Y HN 0.793 nan 8.280 nan 0.000 0.513 122 D N -0.356 119.964 120.400 -0.133 0.000 2.149 122 D HA -0.245 4.398 4.640 0.004 0.000 0.198 122 D C 1.698 177.866 176.300 -0.221 0.000 0.990 122 D CA 1.852 55.737 54.000 -0.193 0.000 0.839 122 D CB -0.763 40.013 40.800 -0.039 0.000 0.948 122 D HN 0.558 nan 8.370 nan 0.000 0.460 123 Q N -0.108 119.595 119.800 -0.161 0.000 2.123 123 Q HA 0.050 4.392 4.340 0.004 0.000 0.199 123 Q C 2.634 178.543 176.000 -0.151 0.000 0.966 123 Q CA 0.692 56.411 55.803 -0.139 0.000 0.845 123 Q CB 0.031 28.698 28.738 -0.118 0.000 0.907 123 Q HN 0.352 nan 8.270 nan 0.000 0.439 124 I N 0.639 121.110 120.570 -0.165 0.000 2.226 124 I HA -0.286 3.886 4.170 0.004 0.000 0.245 124 I C 2.387 178.418 176.117 -0.142 0.000 1.100 124 I CA 0.979 62.232 61.300 -0.079 0.000 1.374 124 I CB -0.326 37.698 38.000 0.040 0.000 1.057 124 I HN 0.171 nan 8.210 nan 0.000 0.413 125 A N 0.229 122.801 122.820 -0.414 0.000 1.883 125 A HA -0.296 4.027 4.320 0.004 0.000 0.217 125 A C 2.303 179.803 177.584 -0.140 0.000 1.186 125 A CA 2.122 53.959 52.037 -0.334 0.000 0.624 125 A CB -0.713 17.980 19.000 -0.512 0.000 0.822 125 A HN 0.522 nan 8.150 nan 0.000 0.444 126 E N -0.633 119.485 120.200 -0.136 0.000 2.051 126 E HA -0.215 4.138 4.350 0.004 0.000 0.192 126 E C 1.912 178.482 176.600 -0.049 0.000 0.991 126 E CA 1.395 57.748 56.400 -0.078 0.000 0.799 126 E CB -0.234 29.418 29.700 -0.080 0.000 0.748 126 E HN 0.422 nan 8.360 nan 0.000 0.449 127 L N 0.969 122.161 121.223 -0.051 0.000 1.989 127 L HA -0.185 4.157 4.340 0.004 0.000 0.211 127 L C 2.201 179.095 176.870 0.041 0.000 1.071 127 L CA 1.693 56.518 54.840 -0.025 0.000 0.749 127 L CB -0.570 41.446 42.059 -0.072 0.000 0.890 127 L HN 0.259 nan 8.230 nan 0.000 0.431 128 L N -0.667 120.604 121.223 0.080 0.000 2.017 128 L HA -0.235 4.107 4.340 0.004 0.000 0.208 128 L C 2.236 179.127 176.870 0.034 0.000 1.073 128 L CA 1.860 56.746 54.840 0.076 0.000 0.745 128 L CB -0.719 41.382 42.059 0.071 0.000 0.894 128 L HN 0.399 nan 8.230 nan 0.000 0.432 129 N N -0.868 117.845 118.700 0.021 0.000 2.104 129 N HA -0.176 4.567 4.740 0.004 0.000 0.190 129 N C 1.950 177.471 175.510 0.019 0.000 1.024 129 N CA 1.480 54.543 53.050 0.021 0.000 0.853 129 N CB -0.031 38.459 38.487 0.006 0.000 1.008 129 N HN 0.133 nan 8.380 nan 0.000 0.424 130 S N 0.356 116.060 115.700 0.007 0.000 2.368 130 S HA 0.012 4.485 4.470 0.004 0.000 0.224 130 S C 1.904 176.512 174.600 0.015 0.000 1.029 130 S CA 0.666 58.862 58.200 -0.006 0.000 0.988 130 S CB -0.148 63.043 63.200 -0.015 0.000 0.838 130 S HN 0.245 nan 8.310 nan 0.000 0.462 131 I N 1.638 122.252 120.570 0.073 0.000 2.226 131 I HA -0.218 3.954 4.170 0.004 0.000 0.245 131 I C 2.667 178.914 176.117 0.216 0.000 1.100 131 I CA 1.121 62.533 61.300 0.186 0.000 1.374 131 I CB -0.484 37.540 38.000 0.040 0.000 1.057 131 I HN 0.255 nan 8.210 nan 0.000 0.413 132 A N 0.212 123.116 122.820 0.140 0.000 1.877 132 A HA -0.270 4.052 4.320 0.004 0.000 0.216 132 A C 2.336 180.032 177.584 0.187 0.000 1.186 132 A CA 2.019 54.198 52.037 0.237 0.000 0.620 132 A CB -0.624 18.475 19.000 0.165 0.000 0.822 132 A HN 0.492 nan 8.150 nan 0.000 0.443 133 E N -0.570 119.677 120.200 0.078 0.000 2.046 133 E HA -0.159 4.194 4.350 0.004 0.000 0.190 133 E C 2.320 178.886 176.600 -0.057 0.000 0.982 133 E CA 0.879 57.288 56.400 0.015 0.000 0.800 133 E CB -0.045 29.648 29.700 -0.011 0.000 0.756 133 E HN 0.589 nan 8.360 nan 0.000 0.449 134 R N -0.904 119.482 120.500 -0.189 0.000 2.090 134 R HA -0.054 4.288 4.340 0.004 0.000 0.228 134 R C 1.154 177.153 176.300 -0.503 0.000 1.110 134 R CA 1.115 56.909 56.100 -0.511 0.000 0.973 134 R CB 0.039 29.689 30.300 -1.082 0.000 0.869 134 R HN 0.182 nan 8.270 nan 0.000 0.440 135 F N 0.410 120.487 119.950 0.211 0.000 2.683 135 F HA 0.256 4.785 4.527 0.004 0.000 0.306 135 F C -0.408 175.543 175.800 0.252 0.000 1.102 135 F CA -0.607 57.557 58.000 0.273 0.000 1.244 135 F CB 0.141 39.385 39.000 0.407 0.000 1.029 135 F HN -0.115 nan 8.300 nan 0.000 0.545 136 E N -0.449 119.931 120.200 0.299 0.000 2.260 136 E HA -0.229 4.124 4.350 0.004 0.000 0.204 136 E C -1.351 175.313 176.600 0.107 0.000 1.319 136 E CA 0.186 56.680 56.400 0.156 0.000 0.679 136 E CB -1.387 28.344 29.700 0.052 0.000 1.158 136 E HN 0.392 nan 8.360 nan 0.000 0.376 137 W N 0.920 122.273 121.300 0.088 0.000 2.627 137 W HA 0.333 4.996 4.660 0.004 0.000 0.339 137 W C 0.667 177.214 176.519 0.048 0.000 1.058 137 W CA -0.651 56.736 57.345 0.070 0.000 1.223 137 W CB 0.867 30.379 29.460 0.087 0.000 1.389 137 W HN 0.125 nan 8.180 nan 0.000 0.541 138 E N 2.996 123.346 120.200 0.251 0.000 2.316 138 E HA 0.128 4.481 4.350 0.004 0.000 0.275 138 E C -0.525 176.180 176.600 0.174 0.000 1.029 138 E CA -0.284 56.214 56.400 0.162 0.000 0.871 138 E CB 0.636 30.397 29.700 0.101 0.000 1.022 138 E HN 0.323 nan 8.360 nan 0.000 0.418 139 K N 2.833 123.308 120.400 0.125 0.000 2.276 139 K HA 0.231 4.553 4.320 0.004 0.000 0.283 139 K C -0.361 176.288 176.600 0.081 0.000 1.044 139 K CA -0.573 55.775 56.287 0.100 0.000 0.944 139 K CB 1.520 34.070 32.500 0.083 0.000 1.012 139 K HN 0.270 nan 8.250 nan 0.000 0.472 143 G N 4.801 113.632 108.800 0.053 0.000 2.591 143 G HA2 -0.379 3.583 3.960 0.004 0.000 0.298 143 G HA3 -0.379 3.583 3.960 0.004 0.000 0.298 143 G C 0.467 175.391 174.900 0.040 0.000 1.195 143 G CA 0.598 45.720 45.100 0.038 0.000 0.989 143 G HN 0.769 nan 8.290 nan 0.000 0.551 144 D N 1.068 121.489 120.400 0.035 0.000 2.342 144 D HA 0.147 4.790 4.640 0.004 0.000 0.221 144 D C 0.133 176.474 176.300 0.069 0.000 1.101 144 D CA 0.280 54.307 54.000 0.046 0.000 0.837 144 D CB 0.146 40.969 40.800 0.039 0.000 0.938 144 D HN 0.288 nan 8.370 nan 0.000 0.508 145 K N 1.369 121.811 120.400 0.069 0.000 2.265 145 K HA 0.333 4.655 4.320 0.004 0.000 0.267 145 K C -0.053 176.637 176.600 0.150 0.000 0.994 145 K CA -0.938 55.424 56.287 0.125 0.000 0.860 145 K CB 2.548 35.054 32.500 0.010 0.000 1.099 145 K HN 0.171 nan 8.250 nan 0.000 0.448 146 I N 4.586 125.278 120.570 0.202 0.000 2.598 146 I HA -0.039 4.134 4.170 0.004 0.000 0.284 146 I C 0.867 177.112 176.117 0.213 0.000 1.140 146 I CA 0.211 61.606 61.300 0.159 0.000 1.420 146 I CB 0.332 38.397 38.000 0.109 0.000 1.387 146 I HN 0.660 nan 8.210 nan 0.000 0.553 147 I N 4.835 125.484 120.570 0.132 0.000 4.338 147 I HA 0.643 4.816 4.170 0.004 0.000 0.329 147 I C 0.447 176.591 176.117 0.044 0.000 1.378 147 I CA -0.147 61.226 61.300 0.121 0.000 1.170 147 I CB 0.359 38.392 38.000 0.056 0.000 1.206 147 I HN 0.568 nan 8.210 nan 0.000 0.432 148 G N 1.112 109.923 108.800 0.018 0.000 2.430 148 G HA2 0.666 4.629 3.960 0.004 0.000 0.300 148 G HA3 0.666 4.629 3.960 0.004 0.000 0.300 148 G C -2.006 172.881 174.900 -0.020 0.000 1.330 148 G CA -0.726 44.345 45.100 -0.047 0.000 0.813 148 G HN 0.063 nan 8.290 nan 0.000 0.487 149 L N -0.621 120.579 121.223 -0.038 0.000 2.415 149 L HA 0.778 5.120 4.340 0.004 0.000 0.256 149 L C -0.608 176.414 176.870 0.253 0.000 1.010 149 L CA -0.970 53.925 54.840 0.091 0.000 0.826 149 L CB 2.903 44.947 42.059 -0.025 0.000 1.405 149 L HN 0.615 nan 8.230 nan 0.000 0.410 150 K N 1.582 122.226 120.400 0.405 0.000 2.513 150 K HA 0.479 4.802 4.320 0.004 0.000 0.251 150 K C -1.640 175.076 176.600 0.194 0.000 0.939 150 K CA -0.506 55.962 56.287 0.301 0.000 0.793 150 K CB 2.204 34.785 32.500 0.135 0.000 1.241 150 K HN 0.601 nan 8.250 nan 0.000 0.431 151 Q N 3.282 123.025 119.800 -0.096 0.000 2.374 151 Q HA 0.334 4.676 4.340 0.004 0.000 0.250 151 Q C 0.000 175.813 176.000 -0.312 0.000 0.918 151 Q CA 0.212 55.747 55.803 -0.447 0.000 0.778 151 Q CB 1.459 29.388 28.738 -1.349 0.000 1.328 151 Q HN 0.921 nan 8.270 nan 0.000 0.445 152 G N 3.637 112.324 108.800 -0.188 0.000 2.622 152 G HA2 -0.387 3.575 3.960 0.004 0.000 0.307 152 G HA3 -0.387 3.575 3.960 0.004 0.000 0.307 152 G C 0.156 175.003 174.900 -0.089 0.000 1.226 152 G CA 0.594 45.617 45.100 -0.129 0.000 0.997 152 G HN 0.616 nan 8.290 nan 0.000 0.551 153 K N 1.314 121.663 120.400 -0.084 0.000 2.469 153 K HA 0.266 4.588 4.320 0.004 0.000 0.201 153 K C 0.987 177.558 176.600 -0.049 0.000 1.028 153 K CA 0.161 56.412 56.287 -0.060 0.000 1.170 153 K CB 0.466 32.928 32.500 -0.063 0.000 0.874 153 K HN 0.475 nan 8.250 nan 0.000 0.507 154 Q N -0.003 119.768 119.800 -0.047 0.000 2.235 154 Q HA 0.392 4.734 4.340 0.004 0.000 0.256 154 Q C -0.729 175.356 176.000 0.141 0.000 0.951 154 Q CA -0.486 55.334 55.803 0.030 0.000 0.890 154 Q CB 2.195 30.966 28.738 0.054 0.000 1.279 154 Q HN -0.044 nan 8.270 nan 0.000 0.444 155 S N 1.315 117.096 115.700 0.134 0.000 2.548 155 S HA 0.588 5.060 4.470 0.004 0.000 0.286 155 S C -0.826 173.747 174.600 -0.045 0.000 1.098 155 S CA -0.610 57.658 58.200 0.113 0.000 0.930 155 S CB 1.061 64.272 63.200 0.019 0.000 1.070 155 S HN 0.410 nan 8.310 nan 0.000 0.480 156 I N 2.770 123.245 120.570 -0.159 0.000 2.406 156 I HA 0.518 4.690 4.170 0.004 0.000 0.290 156 I C 0.120 176.039 176.117 -0.330 0.000 0.999 156 I CA -0.174 60.875 61.300 -0.418 0.000 1.124 156 I CB 1.741 39.348 38.000 -0.654 0.000 1.289 156 I HN 0.725 nan 8.210 nan 0.000 0.441 157 S N 6.412 121.901 115.700 -0.351 0.000 2.732 157 S HA 0.800 5.273 4.470 0.004 0.000 0.293 157 S C -0.966 173.501 174.600 -0.221 0.000 1.159 157 S CA -0.982 57.089 58.200 -0.215 0.000 0.847 157 S CB 1.860 65.003 63.200 -0.095 0.000 1.169 157 S HN 0.422 nan 8.310 nan 0.000 0.501 158 L N 1.225 122.423 121.223 -0.043 0.000 2.341 158 L HA 0.603 4.945 4.340 0.004 0.000 0.278 158 L C 0.065 177.035 176.870 0.167 0.000 1.005 158 L CA -0.819 54.058 54.840 0.063 0.000 0.818 158 L CB 1.578 43.730 42.059 0.154 0.000 1.259 158 L HN 0.641 nan 8.230 nan 0.000 0.418 159 E N 2.601 122.855 120.200 0.089 0.000 2.342 159 E HA 0.201 4.553 4.350 0.004 0.000 0.257 159 E C -1.711 174.807 176.600 -0.136 0.000 1.150 159 E CA -1.749 54.637 56.400 -0.025 0.000 0.926 159 E CB 0.847 30.515 29.700 -0.053 0.000 1.074 159 E HN 0.304 nan 8.360 nan 0.000 0.449 160 P HA -0.127 nan 4.420 nan 0.000 0.217 160 P C 0.916 178.143 177.300 -0.121 0.000 1.148 160 P CA 1.506 64.285 63.100 -0.534 0.000 0.828 160 P CB 0.181 31.473 31.700 -0.680 0.000 0.783 161 G N -2.281 106.488 108.800 -0.053 0.000 3.284 161 G HA2 0.340 4.302 3.960 0.004 0.000 0.236 161 G HA3 0.340 4.302 3.960 0.004 0.000 0.236 161 G C 0.979 175.954 174.900 0.125 0.000 1.158 161 G CA 0.285 45.413 45.100 0.045 0.000 0.774 161 G HN 0.400 nan 8.290 nan 0.000 0.545 162 G N -0.576 108.309 108.800 0.142 0.000 2.157 162 G HA2 -0.262 3.700 3.960 0.004 0.000 0.248 162 G HA3 -0.262 3.700 3.960 0.004 0.000 0.248 162 G C 0.314 175.375 174.900 0.269 0.000 0.979 162 G CA 0.031 45.261 45.100 0.218 0.000 0.650 162 G HN 0.596 nan 8.290 nan 0.000 0.529 163 Q N -0.749 119.173 119.800 0.202 0.000 2.315 163 Q HA 0.490 4.832 4.340 0.004 0.000 0.289 163 Q C -0.151 175.970 176.000 0.201 0.000 1.044 163 Q CA 0.241 56.144 55.803 0.165 0.000 0.920 163 Q CB 0.419 29.142 28.738 -0.026 0.000 1.214 163 Q HN 0.327 nan 8.270 nan 0.000 0.392 164 F N 1.951 121.935 119.950 0.058 0.000 2.334 164 F HA 0.227 4.756 4.527 0.004 0.000 0.367 164 F C -0.047 175.673 175.800 -0.133 0.000 1.115 164 F CA -0.506 57.497 58.000 0.004 0.000 1.116 164 F CB 0.742 39.776 39.000 0.057 0.000 1.230 164 F HN 0.483 nan 8.300 nan 0.000 0.484 165 E N 5.502 125.478 120.200 -0.372 0.000 2.166 165 E HA 0.426 4.779 4.350 0.004 0.000 0.275 165 E C -1.781 174.489 176.600 -0.550 0.000 0.941 165 E CA -1.055 55.110 56.400 -0.391 0.000 0.784 165 E CB 1.548 31.103 29.700 -0.241 0.000 1.115 165 E HN 0.612 nan 8.360 nan 0.000 0.399 166 L N 3.481 124.288 121.223 -0.694 0.000 2.296 166 L HA 0.403 4.745 4.340 0.004 0.000 0.286 166 L C -1.202 175.459 176.870 -0.349 0.000 1.023 166 L CA -0.128 54.331 54.840 -0.635 0.000 0.812 166 L CB 1.746 43.297 42.059 -0.846 0.000 1.223 166 L HN 0.383 nan 8.230 nan 0.000 0.421 167 S N 3.908 119.480 115.700 -0.213 0.000 2.420 167 S HA 0.696 5.169 4.470 0.004 0.000 0.313 167 S C 0.379 174.931 174.600 -0.081 0.000 1.079 167 S CA -0.468 57.662 58.200 -0.116 0.000 1.104 167 S CB 0.990 64.145 63.200 -0.076 0.000 0.969 167 S HN 0.928 nan 8.310 nan 0.000 0.471 168 G N 1.820 110.580 108.800 -0.067 0.000 2.621 168 G HA2 0.600 4.562 3.960 0.004 0.000 0.271 168 G HA3 0.600 4.562 3.960 0.004 0.000 0.271 168 G C 0.091 174.955 174.900 -0.061 0.000 1.236 168 G CA -0.644 44.430 45.100 -0.044 0.000 0.958 168 G HN 0.899 nan 8.290 nan 0.000 0.512 169 A N 0.025 122.812 122.820 -0.055 0.000 2.313 169 A HA 0.650 4.973 4.320 0.004 0.000 0.261 169 A C -2.212 175.321 177.584 -0.084 0.000 1.090 169 A CA -1.083 50.912 52.037 -0.070 0.000 0.807 169 A CB 0.233 19.196 19.000 -0.062 0.000 1.055 169 A HN 0.448 nan 8.150 nan 0.000 0.492 170 P HA 0.392 nan 4.420 nan 0.000 0.275 170 P C -1.064 176.202 177.300 -0.057 0.000 1.276 170 P CA 0.431 63.476 63.100 -0.091 0.000 0.782 170 P CB 0.250 31.890 31.700 -0.100 0.000 0.851 171 L N 2.124 123.319 121.223 -0.048 0.000 2.333 171 L HA 0.390 4.733 4.340 0.004 0.000 0.269 171 L C 1.702 178.556 176.870 -0.027 0.000 1.010 171 L CA -0.643 54.172 54.840 -0.041 0.000 0.818 171 L CB 2.088 44.117 42.059 -0.050 0.000 1.306 171 L HN 0.297 nan 8.230 nan 0.000 0.430 172 E N 0.067 120.239 120.200 -0.047 0.000 2.122 172 E HA -0.048 4.305 4.350 0.004 0.000 0.190 172 E C 0.239 176.751 176.600 -0.146 0.000 0.977 172 E CA 0.879 57.240 56.400 -0.064 0.000 0.820 172 E CB 0.523 30.169 29.700 -0.090 0.000 0.770 172 E HN 0.761 nan 8.360 nan 0.000 0.462 173 T N -3.351 111.094 114.554 -0.182 0.000 2.916 173 T HA 0.331 4.684 4.350 0.004 0.000 0.292 173 T C 0.870 175.482 174.700 -0.147 0.000 1.064 173 T CA -0.755 61.209 62.100 -0.226 0.000 1.011 173 T CB 1.240 69.934 68.868 -0.291 0.000 1.152 173 T HN 0.010 nan 8.240 nan 0.000 0.510 174 L N 0.516 121.617 121.223 -0.204 0.000 2.395 174 L HA 0.055 4.398 4.340 0.004 0.000 0.218 174 L C 2.612 179.224 176.870 -0.429 0.000 1.130 174 L CA 0.521 55.121 54.840 -0.400 0.000 0.826 174 L CB -0.632 41.102 42.059 -0.541 0.000 0.941 174 L HN 0.731 nan 8.230 nan 0.000 0.451 175 H N 0.249 119.375 119.070 0.092 0.000 2.357 175 H HA -0.135 4.423 4.556 0.004 0.000 0.301 175 H C 2.102 177.484 175.328 0.090 0.000 1.082 175 H CA 1.433 57.631 56.048 0.249 0.000 1.342 175 H CB -0.067 29.828 29.762 0.222 0.000 1.389 175 H HN 0.491 nan 8.280 nan 0.000 0.511 176 Q N -0.055 119.814 119.800 0.114 0.000 2.119 176 Q HA -0.085 4.257 4.340 0.004 0.000 0.201 176 Q C 2.278 178.279 176.000 0.001 0.000 0.972 176 Q CA 1.673 57.501 55.803 0.042 0.000 0.847 176 Q CB -0.014 28.724 28.738 -0.000 0.000 0.903 176 Q HN 0.361 nan 8.270 nan 0.000 0.433 177 T N 0.366 114.882 114.554 -0.063 0.000 2.652 177 T HA -0.244 4.108 4.350 0.004 0.000 0.267 177 T C 1.955 176.625 174.700 -0.050 0.000 1.039 177 T CA 1.319 63.366 62.100 -0.089 0.000 1.153 177 T CB -0.634 68.126 68.868 -0.179 0.000 0.863 177 T HN 0.410 nan 8.240 nan 0.000 0.428 178 c N 1.331 119.890 118.600 -0.069 0.000 2.440 178 c HA 0.232 4.804 4.570 0.004 0.000 0.278 178 c C 3.149 177.309 174.090 0.117 0.000 1.295 178 c CA 0.420 56.793 56.329 0.073 0.000 1.738 178 c CB -1.489 41.157 42.510 0.227 0.000 1.987 178 c HN 0.627 nan 8.230 nan 0.000 0.492 179 A N -0.367 122.516 122.820 0.105 0.000 1.969 179 A HA -0.199 4.124 4.320 0.004 0.000 0.218 179 A C 2.150 179.763 177.584 0.048 0.000 1.169 179 A CA 1.815 53.895 52.037 0.071 0.000 0.635 179 A CB -0.724 18.319 19.000 0.071 0.000 0.810 179 A HN 0.770 nan 8.150 nan 0.000 0.445 180 E N -0.162 120.067 120.200 0.048 0.000 2.051 180 E HA -0.141 4.212 4.350 0.004 0.000 0.192 180 E C 1.931 178.589 176.600 0.097 0.000 0.991 180 E CA 1.482 57.917 56.400 0.058 0.000 0.799 180 E CB -0.126 29.596 29.700 0.036 0.000 0.748 180 E HN 0.328 nan 8.360 nan 0.000 0.449 181 V N 2.237 122.206 119.914 0.090 0.000 2.287 181 V HA -0.319 3.803 4.120 0.004 0.000 0.248 181 V C 2.484 178.628 176.094 0.083 0.000 1.053 181 V CA 2.106 64.472 62.300 0.109 0.000 1.027 181 V CB -0.843 31.026 31.823 0.077 0.000 0.646 181 V HN 0.453 nan 8.190 nan 0.000 0.447 182 N N -0.105 118.612 118.700 0.028 0.000 2.061 182 N HA -0.238 4.504 4.740 0.004 0.000 0.193 182 N C 2.176 177.689 175.510 0.006 0.000 1.030 182 N CA 2.070 55.092 53.050 -0.047 0.000 0.856 182 N CB -0.107 38.322 38.487 -0.097 0.000 1.023 182 N HN 0.467 nan 8.380 nan 0.000 0.424 183 S N -0.314 115.410 115.700 0.040 0.000 2.370 183 S HA -0.229 4.244 4.470 0.004 0.000 0.226 183 S C 2.019 176.669 174.600 0.083 0.000 1.033 183 S CA 1.685 59.918 58.200 0.056 0.000 1.011 183 S CB -0.628 62.608 63.200 0.061 0.000 0.852 183 S HN 0.615 nan 8.310 nan 0.000 0.457 184 H N 0.964 120.049 119.070 0.024 0.000 2.357 184 H HA 0.138 4.697 4.556 0.004 0.000 0.301 184 H C 1.946 177.224 175.328 -0.083 0.000 1.082 184 H CA 1.993 58.038 56.048 -0.005 0.000 1.342 184 H CB -0.530 29.257 29.762 0.041 0.000 1.389 184 H HN 0.385 nan 8.280 nan 0.000 0.511 185 L N -0.700 120.397 121.223 -0.209 0.000 2.083 185 L HA -0.197 4.146 4.340 0.004 0.000 0.209 185 L C 2.261 178.993 176.870 -0.231 0.000 1.083 185 L CA 1.533 56.201 54.840 -0.288 0.000 0.752 185 L CB -0.636 41.340 42.059 -0.139 0.000 0.899 185 L HN 0.352 nan 8.230 nan 0.000 0.433 186 Y N 0.955 121.129 120.300 -0.210 0.000 2.114 186 Y HA -0.302 4.251 4.550 0.004 0.000 0.284 186 Y C 2.716 178.474 175.900 -0.237 0.000 1.143 186 Y CA 1.725 59.717 58.100 -0.181 0.000 1.135 186 Y CB -0.260 38.106 38.460 -0.157 0.000 0.980 186 Y HN 0.155 nan 8.280 nan 0.000 0.499 187 Q N -0.690 118.832 119.800 -0.464 0.000 2.084 187 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 187 Q C 2.357 178.124 176.000 -0.388 0.000 0.978 187 Q CA 1.986 57.379 55.803 -0.684 0.000 0.844 187 Q CB -0.353 27.954 28.738 -0.719 0.000 0.898 187 Q HN 0.414 nan 8.270 nan 0.000 0.426 188 V N 1.259 120.913 119.914 -0.433 0.000 2.261 188 V HA -0.283 3.839 4.120 0.004 0.000 0.246 188 V C 2.018 177.962 176.094 -0.251 0.000 1.047 188 V CA 1.946 64.009 62.300 -0.395 0.000 1.015 188 V CB -0.378 31.021 31.823 -0.707 0.000 0.642 188 V HN 0.288 nan 8.190 nan 0.000 0.446 189 K N 0.037 120.277 120.400 -0.265 0.000 2.148 189 K HA -0.046 4.276 4.320 0.004 0.000 0.204 189 K C 2.250 178.734 176.600 -0.193 0.000 1.050 189 K CA 1.239 57.431 56.287 -0.159 0.000 0.942 189 K CB -0.402 32.021 32.500 -0.128 0.000 0.724 189 K HN 0.476 nan 8.250 nan 0.000 0.446 190 A N 0.722 123.341 122.820 -0.335 0.000 1.933 190 A HA -0.130 4.193 4.320 0.004 0.000 0.218 190 A C 2.267 179.811 177.584 -0.066 0.000 1.175 190 A CA 1.509 53.397 52.037 -0.248 0.000 0.628 190 A CB -0.423 18.384 19.000 -0.322 0.000 0.814 190 A HN 0.078 nan 8.150 nan 0.000 0.444 191 V N -0.839 119.054 119.914 -0.034 0.000 2.426 191 V HA -0.035 4.088 4.120 0.004 0.000 0.242 191 V C 2.968 179.033 176.094 -0.049 0.000 1.036 191 V CA 1.465 63.756 62.300 -0.016 0.000 1.044 191 V CB -1.003 30.830 31.823 0.017 0.000 0.688 191 V HN 0.557 nan 8.190 nan 0.000 0.462 192 A N -0.389 122.397 122.820 -0.056 0.000 1.972 192 A HA -0.223 4.099 4.320 0.004 0.000 0.219 192 A C 2.127 179.657 177.584 -0.089 0.000 1.169 192 A CA 1.769 53.767 52.037 -0.065 0.000 0.635 192 A CB -0.438 18.571 19.000 0.015 0.000 0.810 192 A HN 0.604 nan 8.150 nan 0.000 0.446 193 E N 0.402 120.559 120.200 -0.072 0.000 2.077 193 E HA -0.137 4.216 4.350 0.004 0.000 0.193 193 E C 0.606 177.169 176.600 -0.062 0.000 0.989 193 E CA 0.839 57.199 56.400 -0.066 0.000 0.800 193 E CB -0.071 29.602 29.700 -0.046 0.000 0.746 193 E HN 0.774 nan 8.360 nan 0.000 0.452 197 I N 1.631 122.045 120.570 -0.259 0.000 2.441 197 I HA 0.669 4.841 4.170 0.004 0.000 0.295 197 I C 0.677 176.462 176.117 -0.553 0.000 0.994 197 I CA -0.500 60.541 61.300 -0.432 0.000 1.144 197 I CB 1.456 39.216 38.000 -0.400 0.000 1.314 197 I HN 0.085 nan 8.210 nan 0.000 0.445 198 G N 4.827 113.042 108.800 -0.975 0.000 2.600 198 G HA2 0.740 4.702 3.960 0.004 0.000 0.303 198 G HA3 0.740 4.702 3.960 0.004 0.000 0.303 198 G C -1.668 172.572 174.900 -1.100 0.000 1.253 198 G CA -0.344 44.187 45.100 -0.949 0.000 0.974 198 G HN 0.274 nan 8.290 nan 0.000 0.483 199 F N -0.613 119.333 119.950 -0.006 0.000 2.520 199 F HA 0.558 5.087 4.527 0.004 0.000 0.322 199 F C -0.188 176.059 175.800 0.746 0.000 1.103 199 F CA -0.752 57.491 58.000 0.405 0.000 0.926 199 F CB 2.516 41.695 39.000 0.297 0.000 1.154 199 F HN 0.340 nan 8.300 nan 0.000 0.453 200 L N 2.748 124.510 121.223 0.899 0.000 2.322 200 L HA 0.889 5.231 4.340 0.004 0.000 0.281 200 L C -0.093 177.073 176.870 0.493 0.000 1.014 200 L CA 0.050 55.203 54.840 0.523 0.000 0.815 200 L CB 1.262 43.470 42.059 0.249 0.000 1.247 200 L HN 0.651 nan 8.230 nan 0.000 0.421 204 F N 1.568 121.701 119.950 0.304 0.000 2.596 204 F HA 0.685 5.214 4.527 0.003 0.000 0.311 204 F C -0.517 175.303 175.800 0.032 0.000 1.116 204 F CA -1.268 56.863 58.000 0.218 0.000 0.957 204 F CB 2.299 41.349 39.000 0.082 0.000 1.250 204 F HN -0.003 nan 8.300 nan 0.000 0.444 205 Q N 7.943 127.201 119.800 -0.902 0.000 2.242 205 Q HA 0.179 4.522 4.340 0.004 0.000 0.284 205 Q C -2.122 173.635 176.000 -0.405 0.000 1.130 205 Q CA -1.311 53.893 55.803 -0.998 0.000 0.940 205 Q CB 0.907 28.974 28.738 -1.118 0.000 1.146 205 Q HN 0.378 nan 8.270 nan 0.000 0.388 206 P HA -0.014 nan 4.420 nan 0.000 0.240 206 P C 0.113 177.384 177.300 -0.049 0.000 1.190 206 P CA 0.809 63.934 63.100 0.041 0.000 0.781 206 P CB 0.504 32.216 31.700 0.020 0.000 0.931 207 K N -1.643 118.645 120.400 -0.187 0.000 2.424 207 K HA 0.110 4.432 4.320 0.004 0.000 0.200 207 K C -0.039 176.216 176.600 -0.575 0.000 1.279 207 K CA 0.046 56.053 56.287 -0.468 0.000 0.918 207 K CB 0.306 32.334 32.500 -0.787 0.000 1.287 207 K HN -0.050 nan 8.250 nan 0.000 0.502 208 W N 2.305 123.573 121.300 -0.053 0.000 2.516 208 W HA 0.438 5.100 4.660 0.003 0.000 0.343 208 W C 0.117 176.606 176.519 -0.050 0.000 1.094 208 W CA -1.027 56.282 57.345 -0.060 0.000 1.250 208 W CB 0.832 30.244 29.460 -0.081 0.000 1.308 208 W HN -0.152 nan 8.180 nan 0.000 0.588 209 R N 1.016 121.673 120.500 0.262 0.000 2.726 209 R HA 0.167 4.509 4.340 0.004 0.000 0.272 209 R C 1.759 178.122 176.300 0.105 0.000 1.097 209 R CA -0.670 55.520 56.100 0.149 0.000 1.198 209 R CB 0.470 30.848 30.300 0.129 0.000 1.114 209 R HN 0.550 nan 8.270 nan 0.000 0.550 210 R N 1.552 122.097 120.500 0.074 0.000 2.091 210 R HA -0.169 4.173 4.340 0.004 0.000 0.238 210 R C 1.531 177.847 176.300 0.028 0.000 1.136 210 R CA 2.050 58.175 56.100 0.041 0.000 0.959 210 R CB -0.008 30.317 30.300 0.041 0.000 0.856 210 R HN 0.713 nan 8.270 nan 0.000 0.437 211 E N -0.294 119.927 120.200 0.035 0.000 2.482 211 E HA -0.134 4.219 4.350 0.004 0.000 0.196 211 E C 0.310 176.912 176.600 0.003 0.000 1.047 211 E CA 0.722 57.133 56.400 0.018 0.000 0.869 211 E CB 0.067 29.780 29.700 0.020 0.000 0.836 211 E HN 0.363 nan 8.360 nan 0.000 0.520 212 D N 0.877 121.285 120.400 0.014 0.000 2.347 212 D HA 0.065 4.708 4.640 0.004 0.000 0.213 212 D C 0.480 176.719 176.300 -0.101 0.000 0.985 212 D CA 0.164 54.133 54.000 -0.051 0.000 0.879 212 D CB 0.356 41.157 40.800 0.002 0.000 0.919 212 D HN 0.183 nan 8.370 nan 0.000 0.526 213 I N 3.701 124.247 120.570 -0.041 0.000 2.416 213 I HA 0.133 4.305 4.170 0.004 0.000 0.288 213 I C -1.922 174.180 176.117 -0.024 0.000 1.051 213 I CA -2.438 58.842 61.300 -0.034 0.000 1.375 213 I CB 0.168 38.165 38.000 -0.006 0.000 1.407 213 I HN -0.238 nan 8.210 nan 0.000 0.516 214 P HA 0.151 nan 4.420 nan 0.000 0.271 214 P C -0.060 177.260 177.300 0.034 0.000 1.216 214 P CA -0.083 63.023 63.100 0.010 0.000 0.776 214 P CB 0.542 32.259 31.700 0.029 0.000 0.881 218 K N 0.035 120.355 120.400 -0.133 0.000 2.502 218 K HA 0.533 4.856 4.320 0.004 0.000 0.254 218 K C 1.309 177.728 176.600 -0.301 0.000 0.947 218 K CA -0.379 55.748 56.287 -0.267 0.000 0.834 218 K CB 2.134 34.350 32.500 -0.473 0.000 1.112 218 K HN 0.254 nan 8.250 nan 0.000 0.427 219 G N 3.124 111.749 108.800 -0.291 0.000 2.469 219 G HA2 -0.331 3.631 3.960 0.004 0.000 0.219 219 G HA3 -0.331 3.631 3.960 0.004 0.000 0.219 219 G C 1.420 176.078 174.900 -0.404 0.000 1.150 219 G CA 1.045 46.003 45.100 -0.237 0.000 0.763 219 G HN 0.705 nan 8.290 nan 0.000 0.561 220 R N -1.162 118.791 120.500 -0.911 0.000 2.096 220 R HA -0.075 4.268 4.340 0.004 0.000 0.235 220 R C 2.151 178.289 176.300 -0.270 0.000 1.127 220 R CA 1.548 57.055 56.100 -0.990 0.000 0.968 220 R CB -0.728 28.555 30.300 -1.695 0.000 0.861 220 R HN 0.353 nan 8.270 nan 0.000 0.440 221 Y N 2.052 122.210 120.300 -0.237 0.000 2.293 221 Y HA -0.064 4.488 4.550 0.004 0.000 0.291 221 Y C 1.775 177.629 175.900 -0.077 0.000 1.137 221 Y CA 0.564 58.596 58.100 -0.112 0.000 1.202 221 Y CB -0.587 37.817 38.460 -0.094 0.000 0.990 221 Y HN 0.130 nan 8.280 nan 0.000 0.537 222 D N 0.318 120.756 120.400 0.064 0.000 2.117 222 D HA -0.114 4.529 4.640 0.004 0.000 0.197 222 D C 1.163 177.497 176.300 0.056 0.000 0.987 222 D CA 0.924 54.949 54.000 0.041 0.000 0.829 222 D CB -0.385 40.419 40.800 0.006 0.000 0.961 222 D HN 0.197 nan 8.370 nan 0.000 0.460 226 N N 0.249 118.999 118.700 0.084 0.000 2.244 226 N HA -0.126 4.616 4.740 0.004 0.000 0.183 226 N C 0.315 175.917 175.510 0.153 0.000 1.016 226 N CA 0.933 54.044 53.050 0.101 0.000 0.866 226 N CB 0.248 38.796 38.487 0.102 0.000 0.980 226 N HN 0.021 nan 8.380 nan 0.000 0.430 230 K N 0.692 120.995 120.400 -0.161 0.000 2.365 230 K HA 0.089 4.412 4.320 0.004 0.000 0.199 230 K C 1.304 177.777 176.600 -0.212 0.000 1.045 230 K CA 1.693 57.870 56.287 -0.185 0.000 0.962 230 K CB 0.325 32.684 32.500 -0.235 0.000 0.759 230 K HN 0.257 nan 8.250 nan 0.000 0.469 231 V N -4.349 115.416 119.914 -0.247 0.000 3.398 231 V HA 0.426 4.548 4.120 0.004 0.000 0.298 231 V C 0.358 176.409 176.094 -0.071 0.000 1.496 231 V CA -0.119 62.079 62.300 -0.170 0.000 1.044 231 V CB 0.780 32.464 31.823 -0.232 0.000 0.880 231 V HN 0.146 nan 8.190 nan 0.000 0.443 232 G N 0.305 109.063 108.800 -0.070 0.000 2.466 232 G HA2 0.433 4.396 3.960 0.004 0.000 0.291 232 G HA3 0.433 4.396 3.960 0.004 0.000 0.291 232 G C -0.001 174.870 174.900 -0.047 0.000 1.460 232 G CA 0.320 45.394 45.100 -0.043 0.000 0.791 232 G HN 0.571 nan 8.290 nan 0.000 0.505 233 S N -1.065 114.610 115.700 -0.041 0.000 2.524 233 S HA 0.241 4.713 4.470 0.004 0.000 0.215 233 S C 1.356 175.928 174.600 -0.047 0.000 0.986 233 S CA 0.108 58.287 58.200 -0.035 0.000 0.911 233 S CB -0.004 63.186 63.200 -0.017 0.000 0.805 233 S HN 0.400 nan 8.310 nan 0.000 0.501 234 L N 0.811 121.988 121.223 -0.077 0.000 2.858 234 L HA 0.447 4.789 4.340 0.004 0.000 0.251 234 L C 2.232 179.012 176.870 -0.150 0.000 1.149 234 L CA 0.233 55.010 54.840 -0.105 0.000 0.955 234 L CB 0.033 42.004 42.059 -0.147 0.000 1.289 234 L HN 0.436 nan 8.230 nan 0.000 0.542 235 G N 0.689 109.408 108.800 -0.135 0.000 2.432 235 G HA2 -0.173 3.789 3.960 0.004 0.000 0.219 235 G HA3 -0.173 3.789 3.960 0.004 0.000 0.219 235 G C 1.466 176.269 174.900 -0.161 0.000 1.135 235 G CA 0.514 45.513 45.100 -0.169 0.000 0.767 235 G HN 0.241 nan 8.290 nan 0.000 0.550 236 L N 0.323 121.485 121.223 -0.100 0.000 2.141 236 L HA 0.068 4.410 4.340 0.004 0.000 0.209 236 L C 1.132 177.955 176.870 -0.079 0.000 1.094 236 L CA 0.205 54.997 54.840 -0.080 0.000 0.763 236 L CB -0.401 41.632 42.059 -0.043 0.000 0.908 236 L HN 0.098 nan 8.230 nan 0.000 0.437 241 R N 0.351 120.841 120.500 -0.015 0.000 2.549 241 R HA 0.230 4.573 4.340 0.004 0.000 0.361 241 R C -0.003 176.299 176.300 0.003 0.000 0.969 241 R CA 0.458 56.469 56.100 -0.149 0.000 1.158 241 R CB 1.563 31.558 30.300 -0.508 0.000 1.456 241 R HN 0.255 nan 8.270 nan 0.000 0.540 242 T N -2.179 112.493 114.554 0.197 0.000 2.918 242 T HA 0.588 4.940 4.350 0.004 0.000 0.286 242 T C -0.158 174.622 174.700 0.134 0.000 1.026 242 T CA -0.621 61.646 62.100 0.278 0.000 1.031 242 T CB 2.196 71.166 68.868 0.170 0.000 1.046 242 T HN -0.025 nan 8.240 nan 0.000 0.479 243 C N 1.659 121.015 119.300 0.093 0.000 2.547 243 C HA 0.867 5.330 4.460 0.004 0.000 0.313 243 C C 0.344 175.388 174.990 0.090 0.000 1.191 243 C CA -0.481 58.494 59.018 -0.072 0.000 1.474 243 C CB 1.548 29.070 27.740 -0.364 0.000 2.081 243 C HN 1.145 nan 8.230 nan 0.000 0.476 244 T N 1.118 115.727 114.554 0.091 0.000 2.924 244 T HA 0.705 5.058 4.350 0.004 0.000 0.291 244 T C -1.380 173.384 174.700 0.106 0.000 1.045 244 T CA -0.346 61.824 62.100 0.116 0.000 1.015 244 T CB 1.572 70.514 68.868 0.123 0.000 1.103 244 T HN 0.679 nan 8.240 nan 0.000 0.496 245 V N 5.225 125.187 119.914 0.081 0.000 2.409 245 V HA 0.711 4.833 4.120 0.004 0.000 0.291 245 V C -0.750 175.342 176.094 -0.003 0.000 1.020 245 V CA -0.376 61.963 62.300 0.064 0.000 0.848 245 V CB 1.219 33.073 31.823 0.052 0.000 0.990 245 V HN 1.039 nan 8.190 nan 0.000 0.430 246 Q N 4.909 124.713 119.800 0.008 0.000 2.458 246 Q HA 0.846 5.189 4.340 0.004 0.000 0.282 246 Q C -1.935 174.045 176.000 -0.034 0.000 1.106 246 Q CA -0.867 54.920 55.803 -0.027 0.000 0.814 246 Q CB 2.608 31.328 28.738 -0.029 0.000 1.425 246 Q HN 0.563 nan 8.270 nan 0.000 0.437 247 V N 1.653 121.525 119.914 -0.070 0.000 2.656 247 V HA 0.518 4.640 4.120 0.004 0.000 0.307 247 V C -1.674 174.340 176.094 -0.134 0.000 1.051 247 V CA -0.709 61.539 62.300 -0.087 0.000 0.893 247 V CB 2.210 34.009 31.823 -0.041 0.000 0.999 247 V HN 0.905 nan 8.190 nan 0.000 0.426 248 N N 6.346 124.965 118.700 -0.135 0.000 2.400 248 N HA 0.705 5.448 4.740 0.004 0.000 0.288 248 N C -1.113 174.297 175.510 -0.167 0.000 1.024 248 N CA -0.229 52.742 53.050 -0.131 0.000 0.894 248 N CB 2.070 40.395 38.487 -0.269 0.000 1.173 248 N HN 0.565 nan 8.380 nan 0.000 0.487 249 L N 0.409 121.556 121.223 -0.128 0.000 2.359 249 L HA 0.518 4.860 4.340 0.004 0.000 0.256 249 L C -0.464 176.351 176.870 -0.092 0.000 1.026 249 L CA -1.016 53.739 54.840 -0.141 0.000 0.828 249 L CB 2.043 43.916 42.059 -0.311 0.000 1.406 249 L HN 0.248 nan 8.230 nan 0.000 0.413 250 D N 0.446 120.776 120.400 -0.118 0.000 2.268 250 D HA 0.595 5.237 4.640 0.004 0.000 0.249 250 D C -1.003 174.940 176.300 -0.595 0.000 1.008 250 D CA 0.061 53.817 54.000 -0.407 0.000 0.939 250 D CB 2.142 42.739 40.800 -0.338 0.000 1.170 250 D HN 0.196 nan 8.370 nan 0.000 0.468 251 F N -1.637 118.139 119.950 -0.290 0.000 2.593 251 F HA 0.446 4.975 4.527 0.004 0.000 0.320 251 F C 1.009 176.876 175.800 0.112 0.000 1.060 251 F CA -1.049 56.830 58.000 -0.200 0.000 0.940 251 F CB 1.128 40.074 39.000 -0.090 0.000 1.268 251 F HN 0.185 nan 8.300 nan 0.000 0.475 252 S N -0.729 115.273 115.700 0.504 0.000 2.505 252 S HA 0.434 4.906 4.470 0.004 0.000 0.216 252 S C 0.153 174.966 174.600 0.355 0.000 1.018 252 S CA 0.517 58.995 58.200 0.464 0.000 0.911 252 S CB -0.630 62.864 63.200 0.488 0.000 0.818 252 S HN 1.130 nan 8.310 nan 0.000 0.497 253 S N -0.378 115.547 115.700 0.375 0.000 2.636 253 S HA 0.450 4.923 4.470 0.004 0.000 0.268 253 S C 0.237 174.954 174.600 0.195 0.000 1.159 253 S CA -0.490 57.874 58.200 0.273 0.000 0.815 253 S CB 1.116 64.417 63.200 0.168 0.000 1.130 253 S HN 0.076 nan 8.310 nan 0.000 0.471 254 E N 0.532 120.820 120.200 0.146 0.000 2.077 254 E HA -0.117 4.235 4.350 0.004 0.000 0.193 254 E C 2.115 178.580 176.600 -0.226 0.000 0.989 254 E CA 1.457 57.750 56.400 -0.178 0.000 0.800 254 E CB -0.491 29.151 29.700 -0.096 0.000 0.746 254 E HN 0.734 nan 8.360 nan 0.000 0.452 255 A N 1.029 123.805 122.820 -0.073 0.000 1.908 255 A HA -0.182 4.140 4.320 0.004 0.000 0.218 255 A C 1.314 178.875 177.584 -0.039 0.000 1.181 255 A CA 1.517 53.523 52.037 -0.051 0.000 0.627 255 A CB -0.584 18.415 19.000 -0.001 0.000 0.818 255 A HN 0.419 nan 8.150 nan 0.000 0.445 259 R N 1.825 122.284 120.500 -0.068 0.000 2.081 259 R HA -0.063 4.279 4.340 0.004 0.000 0.235 259 R C 1.895 178.159 176.300 -0.061 0.000 1.131 259 R CA 1.590 57.652 56.100 -0.063 0.000 0.960 259 R CB -0.142 30.142 30.300 -0.026 0.000 0.856 259 R HN 0.273 nan 8.270 nan 0.000 0.436 260 K N -0.158 120.209 120.400 -0.055 0.000 2.057 260 K HA -0.128 4.195 4.320 0.004 0.000 0.207 260 K C 1.880 178.428 176.600 -0.086 0.000 1.049 260 K CA 1.296 57.540 56.287 -0.072 0.000 0.931 260 K CB -0.182 32.261 32.500 -0.095 0.000 0.714 260 K HN 0.137 nan 8.250 nan 0.000 0.440 261 F N 1.527 121.324 119.950 -0.255 0.000 2.102 261 F HA -0.236 4.294 4.527 0.004 0.000 0.298 261 F C 2.446 178.006 175.800 -0.401 0.000 1.105 261 F CA 1.117 58.915 58.000 -0.336 0.000 1.239 261 F CB 0.157 38.931 39.000 -0.377 0.000 0.991 261 F HN -0.033 nan 8.300 nan 0.000 0.474 262 R N -0.053 120.299 120.500 -0.247 0.000 2.075 262 R HA -0.140 4.202 4.340 0.004 0.000 0.232 262 R C 2.367 178.618 176.300 -0.083 0.000 1.126 262 R CA 1.126 56.931 56.100 -0.492 0.000 0.963 262 R CB -0.681 29.259 30.300 -0.600 0.000 0.858 262 R HN 0.310 nan 8.270 nan 0.000 0.435 263 A N 0.749 123.544 122.820 -0.041 0.000 1.877 263 A HA -0.090 4.233 4.320 0.004 0.000 0.216 263 A C 2.384 180.042 177.584 0.124 0.000 1.186 263 A CA 1.803 53.863 52.037 0.038 0.000 0.620 263 A CB -1.228 17.793 19.000 0.035 0.000 0.822 263 A HN 0.468 nan 8.150 nan 0.000 0.443 264 G N -0.212 108.600 108.800 0.019 0.000 2.459 264 G HA2 -0.184 3.779 3.960 0.004 0.000 0.217 264 G HA3 -0.184 3.779 3.960 0.004 0.000 0.217 264 G C 1.600 176.513 174.900 0.021 0.000 1.183 264 G CA 1.090 46.105 45.100 -0.140 0.000 0.776 264 G HN 0.414 nan 8.290 nan 0.000 0.552 265 L N 0.673 121.951 121.223 0.092 0.000 1.994 265 L HA -0.086 4.256 4.340 0.004 0.000 0.208 265 L C 3.472 180.485 176.870 0.239 0.000 1.071 265 L CA 1.232 56.173 54.840 0.167 0.000 0.745 265 L CB -0.479 41.702 42.059 0.203 0.000 0.892 265 L HN 0.312 nan 8.230 nan 0.000 0.431 266 A N -0.284 122.717 122.820 0.300 0.000 1.908 266 A HA -0.180 4.142 4.320 0.004 0.000 0.218 266 A C 2.119 179.885 177.584 0.304 0.000 1.181 266 A CA 1.577 53.769 52.037 0.259 0.000 0.627 266 A CB -0.681 18.378 19.000 0.099 0.000 0.818 266 A HN 0.428 nan 8.150 nan 0.000 0.445 267 L N -1.110 120.301 121.223 0.313 0.000 2.591 267 L HA -0.025 4.318 4.340 0.004 0.000 0.228 267 L C 2.439 179.609 176.870 0.499 0.000 1.133 267 L CA 0.432 55.511 54.840 0.399 0.000 0.880 267 L CB -0.225 42.066 42.059 0.386 0.000 1.033 267 L HN 0.408 nan 8.230 nan 0.000 0.450 268 Q N 1.195 121.264 119.800 0.448 0.000 2.096 268 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 268 Q C -0.638 175.529 176.000 0.278 0.000 0.982 268 Q CA 2.079 58.124 55.803 0.404 0.000 0.850 268 Q CB -0.986 27.877 28.738 0.207 0.000 0.901 268 Q HN 0.236 nan 8.270 nan 0.000 0.422 269 P HA -0.134 nan 4.420 nan 0.000 0.218 269 P C 0.758 178.120 177.300 0.103 0.000 1.148 269 P CA 1.169 64.341 63.100 0.119 0.000 0.822 269 P CB -0.038 31.700 31.700 0.063 0.000 0.784 270 I N -0.842 119.812 120.570 0.140 0.000 2.202 270 I HA -0.221 3.951 4.170 0.004 0.000 0.242 270 I C 2.323 178.455 176.117 0.024 0.000 1.091 270 I CA 1.301 62.659 61.300 0.097 0.000 1.368 270 I CB -0.803 37.299 38.000 0.170 0.000 1.058 270 I HN -0.077 nan 8.210 nan 0.000 0.410 271 A N 0.615 123.470 122.820 0.058 0.000 1.883 271 A HA -0.238 4.084 4.320 0.004 0.000 0.217 271 A C 2.378 180.039 177.584 0.127 0.000 1.186 271 A CA 2.638 54.644 52.037 -0.051 0.000 0.624 271 A CB -1.223 17.887 19.000 0.184 0.000 0.822 271 A HN 0.387 nan 8.150 nan 0.000 0.444 272 T N 0.386 115.025 114.554 0.141 0.000 2.699 272 T HA -0.107 4.245 4.350 0.004 0.000 0.268 272 T C 2.193 176.958 174.700 0.108 0.000 1.036 272 T CA 1.867 64.049 62.100 0.136 0.000 1.147 272 T CB -0.531 68.410 68.868 0.123 0.000 0.862 272 T HN 0.640 nan 8.240 nan 0.000 0.446 273 A N 1.388 124.242 122.820 0.056 0.000 1.877 273 A HA 0.014 4.336 4.320 0.004 0.000 0.216 273 A C 2.317 179.872 177.584 -0.048 0.000 1.186 273 A CA 1.215 53.253 52.037 0.002 0.000 0.620 273 A CB -0.851 18.136 19.000 -0.022 0.000 0.822 273 A HN 0.492 nan 8.150 nan 0.000 0.443 274 L N -2.400 118.769 121.223 -0.090 0.000 2.191 274 L HA -0.103 4.240 4.340 0.004 0.000 0.212 274 L C 1.718 178.330 176.870 -0.430 0.000 1.103 274 L CA 1.108 55.781 54.840 -0.278 0.000 0.769 274 L CB -0.421 41.378 42.059 -0.434 0.000 0.908 274 L HN 0.396 nan 8.230 nan 0.000 0.438 275 F N -0.049 119.826 119.950 -0.126 0.000 2.678 275 F HA 0.320 4.849 4.527 0.004 0.000 0.305 275 F C 1.445 177.229 175.800 -0.027 0.000 1.090 275 F CA -0.600 57.356 58.000 -0.074 0.000 1.272 275 F CB -0.024 38.940 39.000 -0.060 0.000 1.060 275 F HN -0.149 nan 8.300 nan 0.000 0.576 276 A N 1.210 124.077 122.820 0.078 0.000 2.545 276 A HA 0.121 4.443 4.320 0.004 0.000 0.253 276 A C 0.557 178.155 177.584 0.023 0.000 1.074 276 A CA 0.563 52.634 52.037 0.057 0.000 0.760 276 A CB -0.316 18.696 19.000 0.019 0.000 1.005 276 A HN 0.386 nan 8.150 nan 0.000 0.506 277 N N 0.512 119.243 118.700 0.052 0.000 2.577 277 N HA 0.102 4.844 4.740 0.004 0.000 0.285 277 N C -0.838 174.706 175.510 0.057 0.000 1.658 277 N CA 0.428 53.503 53.050 0.042 0.000 0.865 277 N CB 0.545 39.088 38.487 0.094 0.000 1.419 277 N HN 0.562 nan 8.380 nan 0.000 0.495 278 S N -0.932 114.774 115.700 0.009 0.000 2.512 278 S HA 0.357 4.829 4.470 0.004 0.000 0.161 278 S C -2.455 172.080 174.600 -0.108 0.000 1.383 278 S CA -0.653 57.567 58.200 0.033 0.000 1.248 278 S CB 1.399 64.698 63.200 0.165 0.000 1.488 278 S HN 0.082 nan 8.310 nan 0.000 0.382 279 P HA 0.303 nan 4.420 nan 0.000 0.255 279 P C -0.603 176.406 177.300 -0.484 0.000 1.248 279 P CA 0.066 62.888 63.100 -0.464 0.000 0.807 279 P CB -0.191 31.093 31.700 -0.693 0.000 1.150 280 F N -0.165 119.780 119.950 -0.008 0.000 2.508 280 F HA 0.535 5.064 4.527 0.003 0.000 0.325 280 F C 0.629 176.473 175.800 0.074 0.000 1.090 280 F CA -0.714 57.271 58.000 -0.026 0.000 0.945 280 F CB 1.528 40.512 39.000 -0.028 0.000 1.156 280 F HN -0.419 nan 8.300 nan 0.000 0.463 281 T N 1.362 116.061 114.554 0.242 0.000 2.928 281 T HA 0.332 4.685 4.350 0.004 0.000 0.296 281 T C -0.587 174.194 174.700 0.135 0.000 1.000 281 T CA -0.969 61.278 62.100 0.244 0.000 0.989 281 T CB 1.383 70.335 68.868 0.140 0.000 1.005 281 T HN 0.645 nan 8.240 nan 0.000 0.442 282 E N 1.502 121.759 120.200 0.095 0.000 2.269 282 E HA -0.239 4.114 4.350 0.004 0.000 0.223 282 E C 1.014 177.584 176.600 -0.050 0.000 1.244 282 E CA 0.840 57.236 56.400 -0.006 0.000 0.713 282 E CB -1.487 28.233 29.700 0.034 0.000 1.178 282 E HN 1.269 nan 8.360 nan 0.000 0.370 283 G N -0.467 108.286 108.800 -0.078 0.000 2.159 283 G HA2 -0.340 3.622 3.960 0.004 0.000 0.256 283 G HA3 -0.340 3.622 3.960 0.004 0.000 0.256 283 G C 0.095 174.991 174.900 -0.006 0.000 0.977 283 G CA 0.724 45.766 45.100 -0.096 0.000 0.652 283 G HN 0.259 nan 8.290 nan 0.000 0.531 284 K N -0.286 120.117 120.400 0.005 0.000 2.512 284 K HA 0.462 4.784 4.320 0.004 0.000 0.263 284 K C -3.073 173.534 176.600 0.012 0.000 0.966 284 K CA -2.203 54.087 56.287 0.005 0.000 0.851 284 K CB 2.731 35.266 32.500 0.058 0.000 1.395 284 K HN -0.117 nan 8.250 nan 0.000 0.440 285 P HA -0.000 nan 4.420 nan 0.000 0.267 285 P C -0.277 177.020 177.300 -0.005 0.000 1.205 285 P CA 0.112 63.184 63.100 -0.045 0.000 0.765 285 P CB 0.307 31.942 31.700 -0.109 0.000 0.828 286 N N 2.175 120.874 118.700 -0.002 0.000 2.280 286 N HA 0.109 4.851 4.740 0.004 0.000 0.192 286 N C 1.191 176.749 175.510 0.079 0.000 1.109 286 N CA 0.419 53.492 53.050 0.038 0.000 0.855 286 N CB -0.356 38.135 38.487 0.007 0.000 0.974 286 N HN 0.557 nan 8.380 nan 0.000 0.482 287 G N -1.433 107.352 108.800 -0.024 0.000 2.175 287 G HA2 -0.243 3.720 3.960 0.004 0.000 0.244 287 G HA3 -0.243 3.720 3.960 0.004 0.000 0.244 287 G C -0.279 174.428 174.900 -0.323 0.000 0.982 287 G CA 0.102 45.102 45.100 -0.167 0.000 0.641 287 G HN 0.323 nan 8.290 nan 0.000 0.527 288 F N -0.920 118.925 119.950 -0.175 0.000 2.575 288 F HA 0.715 5.244 4.527 0.003 0.000 0.330 288 F C 1.470 177.168 175.800 -0.170 0.000 1.056 288 F CA -1.051 56.848 58.000 -0.169 0.000 0.964 288 F CB 1.355 40.244 39.000 -0.185 0.000 1.258 288 F HN -0.116 nan 8.300 nan 0.000 0.484 289 L N -0.373 120.887 121.223 0.063 0.000 2.286 289 L HA 0.171 4.513 4.340 0.004 0.000 0.203 289 L C 0.840 177.718 176.870 0.012 0.000 1.068 289 L CA 0.592 55.422 54.840 -0.017 0.000 0.811 289 L CB -0.016 42.025 42.059 -0.030 0.000 0.989 289 L HN 0.544 nan 8.230 nan 0.000 0.467 293 S N 0.227 116.028 115.700 0.168 0.000 2.368 293 S HA -0.189 4.283 4.470 0.004 0.000 0.225 293 S C 1.593 176.293 174.600 0.167 0.000 1.030 293 S CA 1.981 60.316 58.200 0.226 0.000 0.999 293 S CB -0.393 62.915 63.200 0.180 0.000 0.844 293 S HN 0.543 nan 8.310 nan 0.000 0.459 294 H N 0.980 120.015 119.070 -0.059 0.000 2.352 294 H HA 0.035 4.593 4.556 0.003 0.000 0.299 294 H C 1.871 177.115 175.328 -0.140 0.000 1.097 294 H CA 2.141 58.094 56.048 -0.158 0.000 1.311 294 H CB -0.527 28.878 29.762 -0.595 0.000 1.377 294 H HN 0.433 nan 8.280 nan 0.000 0.504 295 I N -0.717 119.697 120.570 -0.259 0.000 2.248 295 I HA -0.332 3.840 4.170 0.004 0.000 0.248 295 I C 1.671 177.621 176.117 -0.278 0.000 1.107 295 I CA 1.463 62.572 61.300 -0.319 0.000 1.373 295 I CB -0.365 37.460 38.000 -0.292 0.000 1.055 295 I HN 0.411 nan 8.210 nan 0.000 0.418 296 W N 0.475 121.709 121.300 -0.109 0.000 2.611 296 W HA -0.146 4.517 4.660 0.005 0.000 0.251 296 W C 2.557 179.038 176.519 -0.064 0.000 1.265 296 W CA 1.142 58.453 57.345 -0.055 0.000 1.295 296 W CB -0.298 29.159 29.460 -0.005 0.000 1.129 296 W HN 0.244 nan 8.180 nan 0.000 0.630 297 T N -3.930 110.643 114.554 0.032 0.000 3.129 297 T HA -0.018 4.334 4.350 0.004 0.000 0.251 297 T C 0.495 175.148 174.700 -0.079 0.000 1.117 297 T CA 0.617 62.705 62.100 -0.020 0.000 1.034 297 T CB 0.060 68.884 68.868 -0.074 0.000 0.968 297 T HN -0.111 nan 8.240 nan 0.000 0.526 298 D N -0.046 120.274 120.400 -0.133 0.000 2.952 298 D HA 0.319 4.962 4.640 0.004 0.000 0.373 298 D C 0.772 177.026 176.300 -0.076 0.000 1.360 298 D CA -0.185 53.758 54.000 -0.096 0.000 0.788 298 D CB 0.530 41.250 40.800 -0.134 0.000 1.192 298 D HN 0.123 nan 8.370 nan 0.000 0.462 299 T N -0.988 113.556 114.554 -0.017 0.000 3.111 299 T HA 0.147 4.499 4.350 0.004 0.000 0.236 299 T C -0.225 174.521 174.700 0.077 0.000 0.984 299 T CA 0.071 62.161 62.100 -0.017 0.000 1.195 299 T CB 0.579 69.415 68.868 -0.053 0.000 0.929 299 T HN 0.131 nan 8.240 nan 0.000 0.431 300 D N 0.412 120.912 120.400 0.167 0.000 2.369 300 D HA 0.103 4.746 4.640 0.004 0.000 0.212 300 D C 0.413 176.833 176.300 0.199 0.000 1.326 300 D CA -0.304 53.807 54.000 0.185 0.000 0.933 300 D CB 1.009 41.981 40.800 0.287 0.000 1.516 300 D HN 0.189 nan 8.370 nan 0.000 0.557 301 K N 2.188 122.672 120.400 0.141 0.000 2.283 301 K HA -0.096 4.226 4.320 0.004 0.000 0.202 301 K C 0.229 176.924 176.600 0.159 0.000 1.048 301 K CA 0.981 57.351 56.287 0.138 0.000 0.948 301 K CB 0.214 32.773 32.500 0.099 0.000 0.742 301 K HN 0.104 nan 8.250 nan 0.000 0.458 302 D N 1.542 122.034 120.400 0.154 0.000 2.312 302 D HA -0.102 4.541 4.640 0.004 0.000 0.211 302 D C 1.227 177.609 176.300 0.137 0.000 0.964 302 D CA 0.952 55.034 54.000 0.135 0.000 0.877 302 D CB 0.188 41.052 40.800 0.106 0.000 0.924 302 D HN 0.565 nan 8.370 nan 0.000 0.515 303 R N -0.359 120.253 120.500 0.187 0.000 2.592 303 R HA 0.171 4.514 4.340 0.004 0.000 0.439 303 R C -0.148 176.316 176.300 0.273 0.000 0.995 303 R CA -0.274 55.927 56.100 0.170 0.000 1.141 303 R CB -0.037 30.289 30.300 0.044 0.000 1.495 303 R HN 0.003 nan 8.270 nan 0.000 0.579 304 T N -3.031 111.690 114.554 0.278 0.000 2.864 304 T HA 0.845 5.197 4.350 0.004 0.000 0.289 304 T C 0.400 175.202 174.700 0.170 0.000 1.082 304 T CA -0.302 61.942 62.100 0.241 0.000 1.009 304 T CB 2.111 71.165 68.868 0.309 0.000 1.234 304 T HN 0.455 nan 8.240 nan 0.000 0.526 308 P HA -0.177 nan 4.420 nan 0.000 0.219 308 P C 1.583 178.863 177.300 -0.032 0.000 1.146 308 P CA 1.172 64.243 63.100 -0.047 0.000 0.808 308 P CB 0.026 31.721 31.700 -0.008 0.000 0.779 309 F N -1.731 118.146 119.950 -0.121 0.000 2.365 309 F HA -0.064 4.465 4.527 0.004 0.000 0.300 309 F C 1.579 177.218 175.800 -0.269 0.000 1.090 309 F CA 0.547 58.475 58.000 -0.121 0.000 1.408 309 F CB -1.748 37.195 39.000 -0.096 0.000 1.060 309 F HN -0.297 nan 8.300 nan 0.000 0.534 310 V N 0.310 119.471 119.914 -1.256 0.000 2.594 310 V HA -0.263 3.859 4.120 0.004 0.000 0.253 310 V C 1.837 177.267 176.094 -1.107 0.000 1.069 310 V CA 1.672 62.852 62.300 -1.866 0.000 1.082 310 V CB -1.003 29.456 31.823 -2.274 0.000 0.680 310 V HN 0.390 nan 8.190 nan 0.000 0.469 311 F N -0.821 118.822 119.950 -0.512 0.000 2.789 311 F HA 0.164 4.694 4.527 0.004 0.000 0.300 311 F C 0.885 176.621 175.800 -0.108 0.000 1.132 311 F CA -0.386 57.462 58.000 -0.253 0.000 1.404 311 F CB -0.147 38.740 39.000 -0.188 0.000 1.114 311 F HN 0.149 nan 8.300 nan 0.000 0.584 312 D N 0.735 121.178 120.400 0.072 0.000 2.414 312 D HA -0.034 4.608 4.640 0.004 0.000 0.242 312 D C 1.015 177.381 176.300 0.109 0.000 1.129 312 D CA 0.143 54.210 54.000 0.111 0.000 0.885 312 D CB 0.633 41.525 40.800 0.152 0.000 1.198 312 D HN 0.035 nan 8.370 nan 0.000 0.437 313 D N 0.209 120.662 120.400 0.088 0.000 2.182 313 D HA -0.161 4.481 4.640 0.004 0.000 0.201 313 D C 1.817 178.164 176.300 0.078 0.000 0.986 313 D CA 1.150 55.192 54.000 0.070 0.000 0.847 313 D CB -0.185 40.647 40.800 0.053 0.000 0.942 313 D HN 0.400 nan 8.370 nan 0.000 0.467 314 S N -0.094 115.666 115.700 0.099 0.000 2.474 314 S HA -0.141 4.331 4.470 0.004 0.000 0.235 314 S C 0.785 175.447 174.600 0.104 0.000 0.997 314 S CA -0.298 57.957 58.200 0.092 0.000 0.949 314 S CB -0.647 62.612 63.200 0.100 0.000 0.766 314 S HN 0.172 nan 8.310 nan 0.000 0.517 315 F N 2.801 122.753 119.950 0.003 0.000 2.572 315 F HA 0.505 5.034 4.527 0.004 0.000 0.370 315 F C 0.775 176.537 175.800 -0.064 0.000 1.103 315 F CA 0.789 58.781 58.000 -0.012 0.000 1.286 315 F CB 0.193 39.126 39.000 -0.111 0.000 1.105 315 F HN 0.324 nan 8.300 nan 0.000 0.583 316 G N 4.304 112.407 108.800 -1.161 0.000 2.489 316 G HA2 0.176 4.138 3.960 0.004 0.000 0.305 316 G HA3 0.176 4.138 3.960 0.004 0.000 0.305 316 G C -0.453 173.925 174.900 -0.870 0.000 1.311 316 G CA -0.651 43.863 45.100 -0.976 0.000 0.813 316 G HN 0.461 nan 8.290 nan 0.000 0.480 317 F N 0.301 120.031 119.950 -0.368 0.000 2.120 317 F HA -0.016 4.513 4.527 0.004 0.000 0.300 317 F C 2.576 178.380 175.800 0.008 0.000 1.095 317 F CA 2.047 59.965 58.000 -0.137 0.000 1.249 317 F CB -0.048 38.913 39.000 -0.065 0.000 0.995 317 F HN 0.651 nan 8.300 nan 0.000 0.480 318 E N 0.218 120.507 120.200 0.149 0.000 2.058 318 E HA -0.328 4.024 4.350 0.004 0.000 0.194 318 E C 2.271 178.949 176.600 0.130 0.000 0.997 318 E CA 1.572 58.047 56.400 0.126 0.000 0.801 318 E CB -0.264 29.477 29.700 0.067 0.000 0.746 318 E HN 0.544 nan 8.360 nan 0.000 0.450 319 Q N -0.783 119.067 119.800 0.083 0.000 2.119 319 Q HA -0.223 4.120 4.340 0.004 0.000 0.201 319 Q C 1.948 178.129 176.000 0.302 0.000 0.972 319 Q CA 1.517 57.413 55.803 0.154 0.000 0.847 319 Q CB -0.269 28.607 28.738 0.230 0.000 0.903 319 Q HN 0.454 nan 8.270 nan 0.000 0.433 320 Y N -0.220 120.287 120.300 0.345 0.000 2.242 320 Y HA -0.190 4.362 4.550 0.004 0.000 0.291 320 Y C 1.941 178.111 175.900 0.450 0.000 1.137 320 Y CA 1.431 59.865 58.100 0.555 0.000 1.181 320 Y CB 0.038 38.830 38.460 0.554 0.000 0.989 320 Y HN -0.024 nan 8.280 nan 0.000 0.527 321 V N 0.277 120.488 119.914 0.494 0.000 2.343 321 V HA -0.294 3.829 4.120 0.004 0.000 0.247 321 V C 1.942 178.189 176.094 0.255 0.000 1.051 321 V CA 2.156 64.725 62.300 0.448 0.000 1.036 321 V CB -0.565 31.474 31.823 0.360 0.000 0.654 321 V HN 0.419 nan 8.190 nan 0.000 0.451 322 D N -0.958 119.532 120.400 0.150 0.000 2.097 322 D HA -0.206 4.437 4.640 0.004 0.000 0.195 322 D C 1.933 178.244 176.300 0.018 0.000 0.989 322 D CA 1.662 55.698 54.000 0.060 0.000 0.827 322 D CB -0.298 40.511 40.800 0.015 0.000 0.966 322 D HN 0.569 nan 8.370 nan 0.000 0.456 323 Y N 1.940 122.130 120.300 -0.184 0.000 2.053 323 Y HA -0.282 4.271 4.550 0.004 0.000 0.277 323 Y C 2.269 178.085 175.900 -0.139 0.000 1.159 323 Y CA 2.103 60.030 58.100 -0.288 0.000 1.125 323 Y CB -0.669 37.493 38.460 -0.497 0.000 0.969 323 Y HN -0.050 nan 8.280 nan 0.000 0.492 324 A N 0.465 123.116 122.820 -0.281 0.000 1.933 324 A HA -0.146 4.177 4.320 0.004 0.000 0.218 324 A C 2.373 180.025 177.584 0.113 0.000 1.175 324 A CA 1.755 53.651 52.037 -0.236 0.000 0.628 324 A CB -1.218 17.765 19.000 -0.030 0.000 0.814 324 A HN 0.597 nan 8.150 nan 0.000 0.444 325 L N -0.509 120.831 121.223 0.195 0.000 2.187 325 L HA -0.176 4.167 4.340 0.004 0.000 0.213 325 L C 1.188 178.111 176.870 0.090 0.000 1.100 325 L CA 1.314 56.270 54.840 0.192 0.000 0.765 325 L CB -0.396 41.736 42.059 0.121 0.000 0.904 325 L HN 0.336 nan 8.230 nan 0.000 0.437 326 D N -1.116 119.283 120.400 -0.003 0.000 2.349 326 D HA 0.070 4.712 4.640 0.004 0.000 0.214 326 D C 0.505 176.763 176.300 -0.069 0.000 1.063 326 D CA 0.197 54.179 54.000 -0.031 0.000 0.847 326 D CB 0.423 41.200 40.800 -0.039 0.000 0.933 326 D HN -0.001 nan 8.370 nan 0.000 0.513 327 V N 3.444 123.276 119.914 -0.138 0.000 2.521 327 V HA 0.086 4.208 4.120 0.004 0.000 0.286 327 V C -1.703 174.393 176.094 0.003 0.000 1.034 327 V CA -1.080 61.125 62.300 -0.159 0.000 1.045 327 V CB 0.837 32.429 31.823 -0.384 0.000 0.974 327 V HN -0.049 nan 8.190 nan 0.000 0.480 331 F N -0.839 119.277 119.950 0.277 0.000 2.779 331 F HA 0.893 5.422 4.527 0.004 0.000 0.316 331 F C -0.912 175.013 175.800 0.209 0.000 1.164 331 F CA -1.964 56.170 58.000 0.223 0.000 0.924 331 F CB 1.082 40.286 39.000 0.341 0.000 1.348 331 F HN -0.046 nan 8.300 nan 0.000 0.467 332 A N 0.543 123.625 122.820 0.436 0.000 2.393 332 A HA 0.658 4.980 4.320 0.004 0.000 0.306 332 A C -2.423 175.307 177.584 0.244 0.000 1.050 332 A CA -0.713 51.520 52.037 0.326 0.000 0.724 332 A CB 1.012 20.030 19.000 0.029 0.000 1.248 332 A HN 0.901 nan 8.150 nan 0.000 0.424 333 Y N 3.286 123.618 120.300 0.053 0.000 2.383 333 Y HA 0.598 5.150 4.550 0.004 0.000 0.344 333 Y C 0.014 175.852 175.900 -0.103 0.000 0.986 333 Y CA -0.007 57.951 58.100 -0.236 0.000 1.175 333 Y CB 0.494 38.733 38.460 -0.369 0.000 1.152 333 Y HN 0.606 nan 8.280 nan 0.000 0.511 334 R N 4.323 124.536 120.500 -0.478 0.000 2.604 334 R HA 0.213 4.556 4.340 0.004 0.000 0.281 334 R C -0.654 175.395 176.300 -0.418 0.000 1.020 334 R CA -1.137 54.772 56.100 -0.320 0.000 0.899 334 R CB 1.203 31.422 30.300 -0.134 0.000 1.205 334 R HN 0.944 nan 8.270 nan 0.000 0.450 335 N N 0.891 119.406 118.700 -0.309 0.000 2.738 335 N HA -0.252 4.490 4.740 0.004 0.000 0.249 335 N C 0.601 175.930 175.510 -0.302 0.000 1.047 335 N CA 0.773 53.685 53.050 -0.230 0.000 0.707 335 N CB -0.628 37.768 38.487 -0.152 0.000 0.937 335 N HN 1.074 nan 8.380 nan 0.000 0.545 336 G N -0.524 107.994 108.800 -0.470 0.000 2.168 336 G HA2 -0.388 3.574 3.960 0.004 0.000 0.263 336 G HA3 -0.388 3.574 3.960 0.004 0.000 0.263 336 G C -0.017 174.637 174.900 -0.410 0.000 0.977 336 G CA 1.199 46.092 45.100 -0.346 0.000 0.659 336 G HN 0.793 nan 8.290 nan 0.000 0.533 337 K N -1.365 118.629 120.400 -0.676 0.000 2.509 337 K HA 0.642 4.964 4.320 0.004 0.000 0.266 337 K C -1.231 175.088 176.600 -0.469 0.000 0.987 337 K CA -1.335 54.735 56.287 -0.361 0.000 0.868 337 K CB 1.308 33.736 32.500 -0.121 0.000 1.421 337 K HN 0.008 nan 8.250 nan 0.000 0.444 338 Y N 0.569 120.822 120.300 -0.079 0.000 2.350 338 Y HA 0.264 4.816 4.550 0.004 0.000 0.340 338 Y C 0.043 175.946 175.900 0.006 0.000 1.006 338 Y CA -0.637 57.452 58.100 -0.019 0.000 1.166 338 Y CB 1.595 39.949 38.460 -0.177 0.000 1.168 338 Y HN 0.191 nan 8.280 nan 0.000 0.502 339 V N 3.532 123.533 119.914 0.145 0.000 2.481 339 V HA 0.085 4.207 4.120 0.004 0.000 0.286 339 V C 0.029 176.234 176.094 0.184 0.000 1.042 339 V CA -1.041 61.321 62.300 0.102 0.000 0.928 339 V CB 1.464 33.295 31.823 0.013 0.000 0.986 339 V HN 0.638 nan 8.190 nan 0.000 0.462 340 D N 3.180 123.659 120.400 0.133 0.000 2.346 340 D HA 0.098 4.741 4.640 0.004 0.000 0.260 340 D C 0.074 176.409 176.300 0.059 0.000 1.252 340 D CA -0.012 54.068 54.000 0.134 0.000 0.895 340 D CB 0.816 41.673 40.800 0.096 0.000 1.097 340 D HN 0.637 nan 8.370 nan 0.000 0.489 341 c N 3.693 122.321 118.600 0.047 0.000 2.742 341 c HA 0.155 4.728 4.570 0.004 0.000 0.283 341 c C 0.761 174.806 174.090 -0.075 0.000 1.451 341 c CA -0.528 55.773 56.329 -0.047 0.000 1.785 341 c CB -1.384 41.062 42.510 -0.107 0.000 2.664 341 c HN 0.646 nan 8.230 nan 0.000 0.544 342 T N -0.324 114.184 114.554 -0.077 0.000 2.930 342 T HA 0.493 4.845 4.350 0.004 0.000 0.306 342 T C 0.718 175.368 174.700 -0.084 0.000 1.045 342 T CA 0.915 62.889 62.100 -0.209 0.000 1.134 342 T CB 0.944 69.617 68.868 -0.326 0.000 0.961 342 T HN 1.351 nan 8.240 nan 0.000 0.545 346 F N 1.076 120.919 119.950 -0.179 0.000 2.293 346 F HA 0.211 4.740 4.527 0.004 0.000 0.300 346 F C 2.655 178.431 175.800 -0.040 0.000 1.086 346 F CA 0.935 58.863 58.000 -0.120 0.000 1.375 346 F CB -0.037 38.791 39.000 -0.286 0.000 1.045 346 F HN 0.540 nan 8.300 nan 0.000 0.516 347 R N -0.057 120.480 120.500 0.063 0.000 2.091 347 R HA -0.212 4.131 4.340 0.004 0.000 0.238 347 R C 2.179 178.446 176.300 -0.055 0.000 1.136 347 R CA 2.007 58.103 56.100 -0.006 0.000 0.959 347 R CB -0.489 29.813 30.300 0.004 0.000 0.856 347 R HN 0.424 nan 8.270 nan 0.000 0.437 348 Q N -0.486 119.286 119.800 -0.048 0.000 2.096 348 Q HA -0.177 4.165 4.340 0.004 0.000 0.204 348 Q C 1.925 177.899 176.000 -0.043 0.000 0.982 348 Q CA 1.635 57.406 55.803 -0.053 0.000 0.850 348 Q CB -0.220 28.482 28.738 -0.060 0.000 0.901 348 Q HN 0.389 nan 8.270 nan 0.000 0.422 349 F N 0.973 120.734 119.950 -0.316 0.000 2.069 349 F HA -0.285 4.244 4.527 0.004 0.000 0.298 349 F C 2.017 177.567 175.800 -0.417 0.000 1.113 349 F CA 0.684 58.420 58.000 -0.441 0.000 1.214 349 F CB 0.054 38.583 39.000 -0.785 0.000 0.978 349 F HN 0.082 nan 8.300 nan 0.000 0.474 350 L N 0.033 121.066 121.223 -0.317 0.000 2.081 350 L HA -0.265 4.077 4.340 0.004 0.000 0.212 350 L C 2.378 179.139 176.870 -0.181 0.000 1.080 350 L CA 1.311 55.966 54.840 -0.309 0.000 0.754 350 L CB -0.673 41.248 42.059 -0.231 0.000 0.893 350 L HN 0.182 nan 8.230 nan 0.000 0.433 351 A N -0.971 121.781 122.820 -0.113 0.000 2.307 351 A HA 0.320 4.642 4.320 0.004 0.000 0.218 351 A C 1.542 179.094 177.584 -0.053 0.000 1.228 351 A CA 0.593 52.584 52.037 -0.077 0.000 0.857 351 A CB -0.307 18.657 19.000 -0.060 0.000 0.897 351 A HN 0.526 nan 8.150 nan 0.000 0.495 352 G N -0.216 108.564 108.800 -0.033 0.000 2.160 352 G HA2 -0.263 3.699 3.960 0.004 0.000 0.251 352 G HA3 -0.263 3.699 3.960 0.004 0.000 0.251 352 G C 0.477 175.371 174.900 -0.009 0.000 1.008 352 G CA 0.677 45.776 45.100 -0.001 0.000 0.724 352 G HN 0.511 nan 8.290 nan 0.000 0.514 353 K N -0.435 119.953 120.400 -0.020 0.000 2.514 353 K HA 0.339 4.662 4.320 0.004 0.000 0.207 353 K C 0.744 177.306 176.600 -0.063 0.000 1.035 353 K CA -0.412 55.852 56.287 -0.039 0.000 1.113 353 K CB 0.447 32.924 32.500 -0.038 0.000 0.846 353 K HN 0.356 nan 8.250 nan 0.000 0.491 354 L N 2.430 123.597 121.223 -0.094 0.000 2.369 354 L HA 0.102 4.445 4.340 0.004 0.000 0.279 354 L C -1.585 175.205 176.870 -0.133 0.000 1.108 354 L CA -1.649 53.090 54.840 -0.169 0.000 0.852 354 L CB 0.935 42.776 42.059 -0.365 0.000 1.169 354 L HN -0.099 nan 8.230 nan 0.000 0.452 355 P HA -0.147 nan 4.420 nan 0.000 0.219 355 P C 1.507 178.755 177.300 -0.086 0.000 1.146 355 P CA 0.991 64.045 63.100 -0.077 0.000 0.808 355 P CB -0.025 31.643 31.700 -0.054 0.000 0.779 356 c N -2.851 115.677 118.600 -0.119 0.000 2.450 356 c HA 0.106 4.678 4.570 0.004 0.000 0.279 356 c C 1.345 175.360 174.090 -0.126 0.000 1.335 356 c CA 0.050 56.312 56.329 -0.112 0.000 1.749 356 c CB -1.629 40.809 42.510 -0.119 0.000 1.963 356 c HN 0.067 nan 8.230 nan 0.000 0.501 357 L N 1.589 122.708 121.223 -0.173 0.000 2.551 357 L HA 0.361 4.703 4.340 0.004 0.000 0.248 357 L C -2.657 174.157 176.870 -0.092 0.000 1.509 357 L CA -1.332 53.425 54.840 -0.140 0.000 0.842 357 L CB 0.883 42.819 42.059 -0.205 0.000 1.087 357 L HN -0.006 nan 8.230 nan 0.000 0.512 358 P HA 0.163 nan 4.420 nan 0.000 0.271 358 P C 1.018 178.303 177.300 -0.026 0.000 1.226 358 P CA 0.781 63.853 63.100 -0.047 0.000 0.765 358 P CB 1.360 33.034 31.700 -0.042 0.000 0.835 359 G N 1.765 110.556 108.800 -0.016 0.000 2.199 359 G HA2 -0.209 3.753 3.960 0.004 0.000 0.254 359 G HA3 -0.209 3.753 3.960 0.004 0.000 0.254 359 G C 0.174 175.079 174.900 0.009 0.000 0.982 359 G CA -0.236 44.859 45.100 -0.008 0.000 0.632 359 G HN 0.546 nan 8.290 nan 0.000 0.529 360 E N 0.398 120.624 120.200 0.044 0.000 2.313 360 E HA 0.530 4.883 4.350 0.004 0.000 0.276 360 E C 0.581 177.269 176.600 0.147 0.000 1.031 360 E CA -0.178 56.282 56.400 0.100 0.000 0.857 360 E CB 0.938 30.730 29.700 0.154 0.000 1.040 360 E HN 0.445 nan 8.360 nan 0.000 0.408 361 L N 5.071 126.293 121.223 -0.001 0.000 2.331 361 L HA 0.431 4.774 4.340 0.004 0.000 0.275 361 L C -1.987 174.621 176.870 -0.437 0.000 1.022 361 L CA -2.048 52.673 54.840 -0.200 0.000 0.812 361 L CB 1.517 43.471 42.059 -0.177 0.000 1.257 361 L HN 0.254 nan 8.230 nan 0.000 0.435 362 P HA 0.174 nan 4.420 nan 0.000 0.277 362 P C -0.677 176.338 177.300 -0.476 0.000 1.240 362 P CA -0.309 62.189 63.100 -1.003 0.000 0.798 362 P CB 1.075 31.912 31.700 -1.439 0.000 0.979 363 T N -1.555 112.829 114.554 -0.284 0.000 2.936 363 T HA 0.294 4.647 4.350 0.004 0.000 0.282 363 T C 0.963 175.569 174.700 -0.155 0.000 1.003 363 T CA -0.325 61.659 62.100 -0.194 0.000 1.005 363 T CB 0.217 69.068 68.868 -0.027 0.000 1.097 363 T HN 0.192 nan 8.240 nan 0.000 0.532 364 Y N 0.535 120.815 120.300 -0.033 0.000 2.256 364 Y HA -0.111 4.441 4.550 0.004 0.000 0.288 364 Y C 2.903 178.773 175.900 -0.049 0.000 1.155 364 Y CA 1.559 59.595 58.100 -0.106 0.000 1.203 364 Y CB -0.505 37.892 38.460 -0.105 0.000 0.980 364 Y HN 0.737 nan 8.280 nan 0.000 0.530 365 N N 0.254 119.064 118.700 0.184 0.000 2.188 365 N HA -0.183 4.559 4.740 0.004 0.000 0.184 365 N C 1.080 176.706 175.510 0.194 0.000 1.018 365 N CA 1.449 54.599 53.050 0.167 0.000 0.858 365 N CB -0.089 38.489 38.487 0.152 0.000 0.989 365 N HN 0.337 nan 8.380 nan 0.000 0.426 366 D N 0.325 120.865 120.400 0.232 0.000 2.117 366 D HA -0.197 4.445 4.640 0.004 0.000 0.197 366 D C 1.582 178.147 176.300 0.442 0.000 0.987 366 D CA 0.624 54.855 54.000 0.385 0.000 0.829 366 D CB -0.671 40.340 40.800 0.352 0.000 0.961 366 D HN 0.499 nan 8.370 nan 0.000 0.460 367 W N 1.723 123.043 121.300 0.033 0.000 2.355 367 W HA -0.234 4.429 4.660 0.004 0.000 0.309 367 W C 2.204 178.605 176.519 -0.198 0.000 1.206 367 W CA 1.229 58.368 57.345 -0.344 0.000 1.284 367 W CB 0.111 29.338 29.460 -0.389 0.000 1.145 367 W HN -0.083 nan 8.180 nan 0.000 0.502 368 E N 0.898 121.016 120.200 -0.136 0.000 2.070 368 E HA -0.280 4.072 4.350 0.004 0.000 0.197 368 E C 1.602 178.170 176.600 -0.054 0.000 1.004 368 E CA 2.467 58.812 56.400 -0.092 0.000 0.805 368 E CB -0.997 28.765 29.700 0.104 0.000 0.744 368 E HN 0.416 nan 8.360 nan 0.000 0.451 369 N N -1.367 117.381 118.700 0.079 0.000 2.104 369 N HA -0.216 4.527 4.740 0.004 0.000 0.190 369 N C 1.796 177.354 175.510 0.079 0.000 1.024 369 N CA 1.125 54.275 53.050 0.167 0.000 0.853 369 N CB -0.307 38.379 38.487 0.331 0.000 1.008 369 N HN 0.257 nan 8.380 nan 0.000 0.424 370 H N 1.166 120.177 119.070 -0.098 0.000 2.321 370 H HA 0.045 4.603 4.556 0.004 0.000 0.300 370 H C 1.912 176.991 175.328 -0.415 0.000 1.087 370 H CA 1.262 57.160 56.048 -0.250 0.000 1.319 370 H CB -0.292 29.278 29.762 -0.320 0.000 1.379 370 H HN 0.110 nan 8.280 nan 0.000 0.501 371 L N -0.388 120.452 121.223 -0.637 0.000 2.187 371 L HA -0.152 4.190 4.340 0.004 0.000 0.213 371 L C 1.930 178.552 176.870 -0.414 0.000 1.100 371 L CA 1.703 56.166 54.840 -0.628 0.000 0.765 371 L CB -0.365 41.322 42.059 -0.620 0.000 0.904 371 L HN 0.350 nan 8.230 nan 0.000 0.437 372 T N -2.275 112.112 114.554 -0.278 0.000 3.160 372 T HA -0.061 4.292 4.350 0.004 0.000 0.257 372 T C 1.639 176.219 174.700 -0.200 0.000 1.147 372 T CA 1.204 63.224 62.100 -0.133 0.000 1.064 372 T CB -0.256 68.636 68.868 0.039 0.000 0.949 372 T HN 0.485 nan 8.240 nan 0.000 0.526 373 T N -0.488 113.796 114.554 -0.449 0.000 3.105 373 T HA 0.388 4.740 4.350 0.004 0.000 0.253 373 T C 0.386 174.312 174.700 -1.291 0.000 1.047 373 T CA -0.395 61.288 62.100 -0.694 0.000 0.944 373 T CB -0.506 68.006 68.868 -0.593 0.000 1.016 373 T HN 0.287 nan 8.240 nan 0.000 0.544 374 I N 1.377 121.326 120.570 -1.035 0.000 2.359 374 I HA 0.420 4.593 4.170 0.004 0.000 0.294 374 I C -0.733 174.995 176.117 -0.647 0.000 0.987 374 I CA -1.182 59.669 61.300 -0.747 0.000 1.225 374 I CB 1.323 39.079 38.000 -0.407 0.000 1.366 374 I HN 0.050 nan 8.210 nan 0.000 0.466 375 F N 5.742 125.708 119.950 0.027 0.000 2.679 375 F HA 0.365 4.894 4.527 0.004 0.000 0.354 375 F C -2.363 173.325 175.800 -0.187 0.000 1.423 375 F CA -2.256 55.683 58.000 -0.101 0.000 1.141 375 F CB -0.283 38.687 39.000 -0.051 0.000 1.168 375 F HN 0.226 nan 8.300 nan 0.000 0.530 376 P HA 0.163 nan 4.420 nan 0.000 0.279 376 P C 0.966 178.218 177.300 -0.080 0.000 1.282 376 P CA -0.168 62.952 63.100 0.034 0.000 0.788 376 P CB 1.222 32.996 31.700 0.124 0.000 1.139 377 E N -1.053 119.111 120.200 -0.059 0.000 2.153 377 E HA -0.008 4.344 4.350 0.004 0.000 0.194 377 E C 0.264 176.809 176.600 -0.092 0.000 0.988 377 E CA 1.100 57.447 56.400 -0.088 0.000 0.811 377 E CB -0.228 29.461 29.700 -0.019 0.000 0.746 377 E HN 0.157 nan 8.360 nan 0.000 0.466 378 V N 0.836 120.732 119.914 -0.030 0.000 2.656 378 V HA 0.365 4.487 4.120 0.004 0.000 0.307 378 V C -0.063 176.021 176.094 -0.016 0.000 1.051 378 V CA -0.883 61.360 62.300 -0.096 0.000 0.893 378 V CB 2.793 34.560 31.823 -0.093 0.000 0.999 378 V HN -0.036 nan 8.190 nan 0.000 0.426 379 R N 3.215 123.613 120.500 -0.170 0.000 2.740 379 R HA 0.759 5.101 4.340 0.004 0.000 0.282 379 R C -2.025 174.047 176.300 -0.380 0.000 0.969 379 R CA -0.758 55.281 56.100 -0.102 0.000 0.918 379 R CB 2.010 32.276 30.300 -0.057 0.000 1.175 379 R HN 0.573 nan 8.270 nan 0.000 0.464 380 L N 3.458 124.439 121.223 -0.403 0.000 2.333 380 L HA 0.477 4.819 4.340 0.004 0.000 0.280 380 L C -0.800 175.817 176.870 -0.421 0.000 1.004 380 L CA 0.019 54.486 54.840 -0.621 0.000 0.820 380 L CB 1.487 42.965 42.059 -0.970 0.000 1.247 380 L HN 0.749 nan 8.230 nan 0.000 0.416 381 K N 3.283 123.435 120.400 -0.413 0.000 2.221 381 K HA 0.473 4.795 4.320 0.004 0.000 0.294 381 K C 0.542 176.998 176.600 -0.240 0.000 0.960 381 K CA -0.726 55.340 56.287 -0.368 0.000 1.024 381 K CB 0.600 32.757 32.500 -0.572 0.000 3.406 381 K HN 0.351 nan 8.250 nan 0.000 1.152 382 R N 0.390 120.678 120.500 -0.354 0.000 2.313 382 R HA 0.075 4.417 4.340 0.004 0.000 0.199 382 R C -0.148 176.063 176.300 -0.149 0.000 0.958 382 R CA 0.614 56.609 56.100 -0.176 0.000 1.047 382 R CB -0.030 30.111 30.300 -0.265 0.000 0.955 382 R HN 0.366 nan 8.270 nan 0.000 0.481 388 G N 0.663 109.439 108.800 -0.040 0.000 2.712 388 G HA2 0.259 4.221 3.960 0.004 0.000 0.212 388 G HA3 0.259 4.221 3.960 0.004 0.000 0.212 388 G C 0.507 175.448 174.900 0.067 0.000 1.142 388 G CA 0.657 45.772 45.100 0.026 0.000 0.789 388 G HN 0.256 nan 8.290 nan 0.000 0.535 389 A N 0.537 123.373 122.820 0.028 0.000 2.305 389 A HA 0.575 4.898 4.320 0.004 0.000 0.322 389 A C -0.860 176.769 177.584 0.075 0.000 1.187 389 A CA -0.581 51.459 52.037 0.004 0.000 0.825 389 A CB 0.811 19.633 19.000 -0.296 0.000 1.164 389 A HN 0.113 nan 8.150 nan 0.000 0.498 390 D N 1.361 121.855 120.400 0.157 0.000 2.399 390 D HA 0.408 5.051 4.640 0.004 0.000 0.241 390 D C 1.075 177.486 176.300 0.185 0.000 1.133 390 D CA 1.063 55.175 54.000 0.186 0.000 0.890 390 D CB 0.814 41.733 40.800 0.198 0.000 1.201 390 D HN 0.712 nan 8.370 nan 0.000 0.432 391 G N 0.017 108.927 108.800 0.183 0.000 2.630 391 G HA2 0.474 4.436 3.960 0.004 0.000 0.236 391 G HA3 0.474 4.436 3.960 0.004 0.000 0.236 391 G C 0.291 175.327 174.900 0.226 0.000 1.248 391 G CA 0.139 45.362 45.100 0.205 0.000 0.844 391 G HN 0.568 nan 8.290 nan 0.000 0.588 392 G N 0.677 109.626 108.800 0.248 0.000 2.488 392 G HA2 0.685 4.648 3.960 0.004 0.000 0.301 392 G HA3 0.685 4.648 3.960 0.004 0.000 0.301 392 G C -3.165 171.835 174.900 0.167 0.000 1.339 392 G CA -0.668 44.541 45.100 0.182 0.000 0.803 392 G HN 0.628 nan 8.290 nan 0.000 0.482 393 P HA 0.069 nan 4.420 nan 0.000 0.273 393 P C 1.053 178.459 177.300 0.178 0.000 1.250 393 P CA -0.381 62.719 63.100 0.000 0.000 0.793 393 P CB 0.642 32.303 31.700 -0.065 0.000 1.011 394 W N 2.196 123.621 121.300 0.209 0.000 2.342 394 W HA -0.122 4.540 4.660 0.004 0.000 0.297 394 W C 1.346 177.958 176.519 0.155 0.000 1.213 394 W CA 0.702 58.176 57.345 0.215 0.000 1.251 394 W CB -1.417 28.172 29.460 0.215 0.000 1.136 394 W HN 0.279 nan 8.180 nan 0.000 0.526 395 R N 0.463 120.561 120.500 -0.671 0.000 2.148 395 R HA -0.038 4.304 4.340 0.004 0.000 0.227 395 R C 2.584 178.802 176.300 -0.137 0.000 1.103 395 R CA 1.377 57.092 56.100 -0.641 0.000 0.983 395 R CB -0.303 29.500 30.300 -0.828 0.000 0.874 395 R HN 0.165 nan 8.270 nan 0.000 0.451 396 R N 0.333 120.810 120.500 -0.039 0.000 2.153 396 R HA 0.052 4.395 4.340 0.004 0.000 0.218 396 R C 2.129 178.579 176.300 0.250 0.000 1.072 396 R CA 0.579 56.771 56.100 0.154 0.000 0.990 396 R CB -0.027 30.361 30.300 0.148 0.000 0.889 396 R HN 0.215 nan 8.270 nan 0.000 0.452 397 L N -0.342 120.984 121.223 0.172 0.000 2.131 397 L HA -0.221 4.121 4.340 0.004 0.000 0.210 397 L C 2.203 179.124 176.870 0.084 0.000 1.092 397 L CA 0.971 55.877 54.840 0.110 0.000 0.759 397 L CB -0.422 41.656 42.059 0.031 0.000 0.903 397 L HN 0.288 nan 8.230 nan 0.000 0.435 398 c N -0.603 118.068 118.600 0.118 0.000 2.485 398 c HA 0.142 4.715 4.570 0.004 0.000 0.277 398 c C 3.010 177.126 174.090 0.044 0.000 1.376 398 c CA 0.311 56.658 56.329 0.029 0.000 1.759 398 c CB -0.727 41.870 42.510 0.145 0.000 1.970 398 c HN 0.563 nan 8.230 nan 0.000 0.509 399 A N 0.430 123.354 122.820 0.173 0.000 1.970 399 A HA -0.008 4.314 4.320 0.004 0.000 0.216 399 A C 2.168 179.928 177.584 0.295 0.000 1.170 399 A CA 0.901 53.087 52.037 0.249 0.000 0.645 399 A CB -0.539 18.603 19.000 0.237 0.000 0.816 399 A HN 0.495 nan 8.150 nan 0.000 0.447 400 L N 0.662 122.005 121.223 0.199 0.000 1.976 400 L HA -0.074 4.269 4.340 0.004 0.000 0.209 400 L C -0.690 176.234 176.870 0.090 0.000 1.071 400 L CA 2.642 57.423 54.840 -0.098 0.000 0.746 400 L CB -1.746 40.050 42.059 -0.438 0.000 0.890 400 L HN 0.213 nan 8.230 nan 0.000 0.432 401 P HA -0.148 nan 4.420 nan 0.000 0.216 401 P C 1.514 178.848 177.300 0.057 0.000 1.150 401 P CA 2.000 65.135 63.100 0.057 0.000 0.837 401 P CB -0.136 31.538 31.700 -0.044 0.000 0.786 402 A N -0.459 122.390 122.820 0.049 0.000 1.902 402 A HA -0.199 4.124 4.320 0.004 0.000 0.217 402 A C 2.165 179.811 177.584 0.102 0.000 1.181 402 A CA 1.429 53.509 52.037 0.073 0.000 0.623 402 A CB -1.831 17.252 19.000 0.138 0.000 0.818 402 A HN 0.135 nan 8.150 nan 0.000 0.443 403 F N -0.814 119.102 119.950 -0.056 0.000 2.069 403 F HA -0.213 4.316 4.527 0.004 0.000 0.298 403 F C 2.005 177.640 175.800 -0.276 0.000 1.113 403 F CA 1.979 59.855 58.000 -0.206 0.000 1.214 403 F CB -0.511 38.291 39.000 -0.329 0.000 0.978 403 F HN 0.403 nan 8.300 nan 0.000 0.474 404 W N -0.685 120.619 121.300 0.005 0.000 2.476 404 W HA -0.030 4.633 4.660 0.004 0.000 0.281 404 W C 2.355 178.722 176.519 -0.252 0.000 1.230 404 W CA 0.927 58.169 57.345 -0.172 0.000 1.287 404 W CB -0.760 28.638 29.460 -0.104 0.000 1.108 404 W HN -0.236 nan 8.180 nan 0.000 0.567 405 V N 0.791 120.690 119.914 -0.025 0.000 2.287 405 V HA -0.256 3.866 4.120 0.004 0.000 0.248 405 V C 2.428 178.523 176.094 0.002 0.000 1.053 405 V CA 2.213 64.428 62.300 -0.141 0.000 1.027 405 V CB -1.527 30.255 31.823 -0.070 0.000 0.646 405 V HN 0.372 nan 8.190 nan 0.000 0.447 406 G N -0.625 108.169 108.800 -0.010 0.000 2.442 406 G HA2 -0.218 3.745 3.960 0.004 0.000 0.219 406 G HA3 -0.218 3.745 3.960 0.004 0.000 0.219 406 G C 1.555 176.429 174.900 -0.044 0.000 1.141 406 G CA 1.052 46.146 45.100 -0.010 0.000 0.763 406 G HN 0.489 nan 8.290 nan 0.000 0.554 407 L N -0.780 120.368 121.223 -0.124 0.000 2.202 407 L HA 0.269 4.612 4.340 0.004 0.000 0.205 407 L C 2.537 179.421 176.870 0.023 0.000 1.083 407 L CA 0.346 55.118 54.840 -0.114 0.000 0.790 407 L CB -0.065 41.828 42.059 -0.277 0.000 0.942 407 L HN 0.152 nan 8.230 nan 0.000 0.452 408 L N -2.514 118.750 121.223 0.067 0.000 2.515 408 L HA 0.028 4.371 4.340 0.004 0.000 0.223 408 L C 1.545 178.578 176.870 0.273 0.000 1.079 408 L CA 0.089 54.992 54.840 0.105 0.000 0.857 408 L CB 0.082 42.154 42.059 0.021 0.000 1.050 408 L HN 0.169 nan 8.230 nan 0.000 0.476 409 Y N -0.230 120.119 120.300 0.082 0.000 2.457 409 Y HA 0.187 4.740 4.550 0.004 0.000 0.263 409 Y C 0.641 176.700 175.900 0.265 0.000 1.164 409 Y CA -0.672 57.563 58.100 0.226 0.000 1.274 409 Y CB 0.016 38.625 38.460 0.247 0.000 1.097 409 Y HN 0.033 nan 8.280 nan 0.000 0.523 410 D N 0.264 120.841 120.400 0.295 0.000 2.256 410 D HA 0.056 4.698 4.640 0.004 0.000 0.240 410 D C 0.700 177.094 176.300 0.156 0.000 1.062 410 D CA 0.079 54.192 54.000 0.189 0.000 0.832 410 D CB 1.949 42.823 40.800 0.122 0.000 1.135 410 D HN 0.003 nan 8.370 nan 0.000 0.484 411 E N 2.545 122.829 120.200 0.140 0.000 2.106 411 E HA -0.141 4.212 4.350 0.004 0.000 0.192 411 E C 0.847 177.491 176.600 0.073 0.000 0.984 411 E CA 1.384 57.854 56.400 0.117 0.000 0.806 411 E CB 0.229 29.991 29.700 0.102 0.000 0.750 411 E HN 0.479 nan 8.360 nan 0.000 0.458 412 D N -0.782 119.652 120.400 0.058 0.000 2.149 412 D HA -0.077 4.565 4.640 0.004 0.000 0.201 412 D C 1.963 178.282 176.300 0.032 0.000 0.972 412 D CA 0.812 54.835 54.000 0.038 0.000 0.835 412 D CB -0.023 40.795 40.800 0.030 0.000 0.966 412 D HN 0.096 nan 8.370 nan 0.000 0.476 413 V N 1.351 121.288 119.914 0.038 0.000 2.358 413 V HA -0.201 3.922 4.120 0.004 0.000 0.246 413 V C 2.486 178.590 176.094 0.017 0.000 1.047 413 V CA 0.965 63.278 62.300 0.021 0.000 1.035 413 V CB -0.443 31.391 31.823 0.017 0.000 0.658 413 V HN 0.132 nan 8.190 nan 0.000 0.452 414 L N 0.270 121.517 121.223 0.040 0.000 2.042 414 L HA -0.214 4.129 4.340 0.004 0.000 0.210 414 L C 2.443 179.322 176.870 0.015 0.000 1.076 414 L CA 2.294 57.155 54.840 0.035 0.000 0.749 414 L CB -0.842 41.256 42.059 0.064 0.000 0.893 414 L HN 0.363 nan 8.230 nan 0.000 0.432 415 Q N -0.699 119.113 119.800 0.020 0.000 2.084 415 Q HA -0.155 4.188 4.340 0.004 0.000 0.202 415 Q C 2.285 178.283 176.000 -0.004 0.000 0.978 415 Q CA 2.157 57.965 55.803 0.008 0.000 0.844 415 Q CB -0.382 28.366 28.738 0.016 0.000 0.898 415 Q HN 0.591 nan 8.270 nan 0.000 0.426 416 S N -0.959 114.740 115.700 -0.002 0.000 2.368 416 S HA -0.123 4.350 4.470 0.004 0.000 0.225 416 S C 1.862 176.445 174.600 -0.028 0.000 1.030 416 S CA 1.230 59.425 58.200 -0.008 0.000 0.999 416 S CB -0.342 62.858 63.200 -0.001 0.000 0.844 416 S HN 0.270 nan 8.310 nan 0.000 0.459 417 V N 1.948 121.840 119.914 -0.037 0.000 2.358 417 V HA -0.123 3.999 4.120 0.004 0.000 0.246 417 V C 2.119 178.148 176.094 -0.108 0.000 1.047 417 V CA 1.432 63.691 62.300 -0.069 0.000 1.035 417 V CB -0.632 31.162 31.823 -0.048 0.000 0.658 417 V HN 0.425 nan 8.190 nan 0.000 0.452 418 L N -0.325 120.854 121.223 -0.073 0.000 2.141 418 L HA -0.158 4.184 4.340 0.004 0.000 0.209 418 L C 2.328 179.145 176.870 -0.088 0.000 1.094 418 L CA 1.347 56.139 54.840 -0.080 0.000 0.763 418 L CB -0.683 41.351 42.059 -0.042 0.000 0.908 418 L HN 0.346 nan 8.230 nan 0.000 0.437 419 D N 0.100 120.463 120.400 -0.061 0.000 2.117 419 D HA -0.179 4.463 4.640 0.004 0.000 0.198 419 D C 2.086 178.349 176.300 -0.062 0.000 0.982 419 D CA 1.075 55.050 54.000 -0.042 0.000 0.828 419 D CB -0.160 40.631 40.800 -0.015 0.000 0.967 419 D HN 0.177 nan 8.370 nan 0.000 0.464 420 L N 0.734 121.905 121.223 -0.086 0.000 2.083 420 L HA -0.117 4.226 4.340 0.004 0.000 0.209 420 L C 2.050 178.743 176.870 -0.296 0.000 1.083 420 L CA 2.031 56.821 54.840 -0.082 0.000 0.752 420 L CB -0.650 41.380 42.059 -0.047 0.000 0.899 420 L HN 0.104 nan 8.230 nan 0.000 0.433 421 T N -4.191 110.020 114.554 -0.573 0.000 3.086 421 T HA 0.307 4.659 4.350 0.004 0.000 0.250 421 T C 1.800 176.139 174.700 -0.602 0.000 1.074 421 T CA 0.300 61.659 62.100 -1.234 0.000 0.988 421 T CB -0.243 67.963 68.868 -1.103 0.000 0.988 421 T HN 0.310 nan 8.240 nan 0.000 0.530 422 A N 3.399 126.073 122.820 -0.244 0.000 1.903 422 A HA -0.180 4.143 4.320 0.004 0.000 0.219 422 A C 1.998 179.595 177.584 0.023 0.000 1.191 422 A CA 1.978 53.978 52.037 -0.061 0.000 0.638 422 A CB -0.808 18.180 19.000 -0.020 0.000 0.823 422 A HN 0.733 nan 8.150 nan 0.000 0.451 423 D N -2.362 118.091 120.400 0.088 0.000 2.325 423 D HA 0.024 4.667 4.640 0.004 0.000 0.225 423 D C -0.369 176.135 176.300 0.341 0.000 1.096 423 D CA -0.507 53.601 54.000 0.180 0.000 0.844 423 D CB -0.475 40.422 40.800 0.160 0.000 0.925 423 D HN 0.416 nan 8.370 nan 0.000 0.513 424 W N 2.639 123.972 121.300 0.055 0.000 2.253 424 W HA 0.302 4.964 4.660 0.004 0.000 0.322 424 W C 0.940 177.436 176.519 -0.039 0.000 1.342 424 W CA -1.209 56.170 57.345 0.058 0.000 1.218 424 W CB 0.036 29.531 29.460 0.058 0.000 1.205 424 W HN -0.166 nan 8.180 nan 0.000 0.551 425 T N 1.151 115.808 114.554 0.172 0.000 2.882 425 T HA 0.206 4.559 4.350 0.004 0.000 0.287 425 T C -1.659 173.024 174.700 -0.029 0.000 1.014 425 T CA -1.512 60.615 62.100 0.045 0.000 1.049 425 T CB 1.502 70.390 68.868 0.032 0.000 1.001 425 T HN 0.074 nan 8.240 nan 0.000 0.525 426 P HA -0.121 nan 4.420 nan 0.000 0.216 426 P C 1.656 178.918 177.300 -0.063 0.000 1.153 426 P CA 1.661 64.689 63.100 -0.120 0.000 0.858 426 P CB -0.281 31.370 31.700 -0.082 0.000 0.789 427 A N -0.385 122.419 122.820 -0.027 0.000 1.930 427 A HA -0.219 4.104 4.320 0.004 0.000 0.217 427 A C 2.149 179.729 177.584 -0.007 0.000 1.175 427 A CA 1.594 53.624 52.037 -0.011 0.000 0.627 427 A CB -1.101 17.897 19.000 -0.002 0.000 0.815 427 A HN 0.183 nan 8.150 nan 0.000 0.443 428 E N -0.464 119.739 120.200 0.004 0.000 2.072 428 E HA -0.161 4.191 4.350 0.004 0.000 0.191 428 E C 2.350 178.923 176.600 -0.045 0.000 0.985 428 E CA 1.011 57.421 56.400 0.017 0.000 0.801 428 E CB -0.141 29.608 29.700 0.080 0.000 0.750 428 E HN 0.534 nan 8.360 nan 0.000 0.452 429 R N 0.905 121.385 120.500 -0.034 0.000 2.075 429 R HA -0.068 4.274 4.340 0.004 0.000 0.232 429 R C 1.467 177.746 176.300 -0.035 0.000 1.126 429 R CA 0.624 56.703 56.100 -0.034 0.000 0.963 429 R CB -0.228 30.036 30.300 -0.060 0.000 0.858 429 R HN 0.060 nan 8.270 nan 0.000 0.435 433 R N 1.681 122.185 120.500 0.006 0.000 2.091 433 R HA -0.105 4.237 4.340 0.004 0.000 0.238 433 R C 1.241 177.587 176.300 0.076 0.000 1.136 433 R CA 2.516 58.645 56.100 0.049 0.000 0.959 433 R CB -0.320 30.011 30.300 0.051 0.000 0.856 433 R HN 0.529 nan 8.270 nan 0.000 0.437 434 N N -0.348 118.395 118.700 0.072 0.000 2.300 434 N HA -0.061 4.681 4.740 0.004 0.000 0.179 434 N C 1.553 177.133 175.510 0.116 0.000 1.016 434 N CA 0.757 53.874 53.050 0.111 0.000 0.876 434 N CB 0.158 38.702 38.487 0.094 0.000 0.979 434 N HN 0.202 nan 8.380 nan 0.000 0.432 435 K N 0.341 120.778 120.400 0.062 0.000 2.242 435 K HA 0.113 4.435 4.320 0.004 0.000 0.200 435 K C 1.792 178.410 176.600 0.030 0.000 1.050 435 K CA 0.227 56.535 56.287 0.034 0.000 0.981 435 K CB 0.242 32.744 32.500 0.004 0.000 0.795 435 K HN -0.048 nan 8.250 nan 0.000 0.477 436 V N 2.155 122.090 119.914 0.034 0.000 2.332 436 V HA -0.182 3.940 4.120 0.004 0.000 0.248 436 V C -1.129 175.005 176.094 0.066 0.000 1.055 436 V CA 1.859 64.177 62.300 0.031 0.000 1.038 436 V CB -1.095 30.745 31.823 0.029 0.000 0.651 436 V HN 0.172 nan 8.190 nan 0.000 0.450 437 P HA -0.120 nan 4.420 nan 0.000 0.218 437 P C 1.658 179.088 177.300 0.217 0.000 1.146 437 P CA 1.350 64.577 63.100 0.212 0.000 0.813 437 P CB -0.004 31.886 31.700 0.318 0.000 0.778 438 V N -1.203 118.754 119.914 0.071 0.000 2.492 438 V HA -0.068 4.054 4.120 0.004 0.000 0.241 438 V C 2.184 178.213 176.094 -0.108 0.000 1.041 438 V CA 2.295 64.512 62.300 -0.139 0.000 1.057 438 V CB -1.445 30.206 31.823 -0.287 0.000 0.711 438 V HN 0.202 nan 8.190 nan 0.000 0.468 439 T N -3.056 111.457 114.554 -0.069 0.000 3.022 439 T HA 0.442 4.794 4.350 0.004 0.000 0.250 439 T C 1.401 176.069 174.700 -0.055 0.000 1.060 439 T CA 0.782 62.840 62.100 -0.069 0.000 1.013 439 T CB 0.659 69.488 68.868 -0.065 0.000 0.982 439 T HN 0.832 nan 8.240 nan 0.000 0.508 440 G N 2.561 111.339 108.800 -0.036 0.000 2.622 440 G HA2 -0.319 3.644 3.960 0.004 0.000 0.307 440 G HA3 -0.319 3.644 3.960 0.004 0.000 0.307 440 G C 0.667 175.536 174.900 -0.051 0.000 1.226 440 G CA 0.387 45.465 45.100 -0.038 0.000 0.997 440 G HN 0.478 nan 8.290 nan 0.000 0.551 441 L N 0.821 122.004 121.223 -0.067 0.000 2.478 441 L HA 0.112 4.454 4.340 0.004 0.000 0.223 441 L C 2.366 179.181 176.870 -0.091 0.000 1.140 441 L CA 1.286 56.077 54.840 -0.081 0.000 0.842 441 L CB -0.295 41.706 42.059 -0.096 0.000 0.953 441 L HN 0.452 nan 8.230 nan 0.000 0.452 442 K N -0.484 119.869 120.400 -0.078 0.000 2.458 442 K HA 0.080 4.403 4.320 0.004 0.000 0.194 442 K C 0.316 176.887 176.600 -0.048 0.000 1.024 442 K CA -0.060 56.186 56.287 -0.069 0.000 1.108 442 K CB -0.021 32.439 32.500 -0.065 0.000 0.846 442 K HN 0.089 nan 8.250 nan 0.000 0.518 443 T N 4.174 118.701 114.554 -0.044 0.000 2.829 443 T HA 0.069 4.421 4.350 0.004 0.000 0.293 443 T C -2.446 172.258 174.700 0.006 0.000 0.970 443 T CA -1.076 61.008 62.100 -0.026 0.000 1.168 443 T CB 0.440 69.287 68.868 -0.034 0.000 0.911 443 T HN -0.028 nan 8.240 nan 0.000 0.535 444 P HA 0.193 nan 4.420 nan 0.000 0.265 444 P C -0.914 176.458 177.300 0.121 0.000 1.193 444 P CA -0.191 62.937 63.100 0.046 0.000 0.765 444 P CB 0.209 31.918 31.700 0.015 0.000 0.823 445 F N 4.806 124.709 119.950 -0.077 0.000 2.617 445 F HA 0.399 4.928 4.527 0.004 0.000 0.325 445 F C 0.818 176.557 175.800 -0.101 0.000 1.179 445 F CA -0.594 57.328 58.000 -0.131 0.000 0.965 445 F CB 0.854 39.742 39.000 -0.187 0.000 1.232 445 F HN 0.400 nan 8.300 nan 0.000 0.461 446 R N 2.160 122.317 120.500 -0.572 0.000 3.869 446 R HA -0.270 4.073 4.340 0.004 0.000 0.424 446 R C -0.150 176.007 176.300 -0.239 0.000 0.241 446 R CA 1.961 57.755 56.100 -0.509 0.000 1.351 446 R CB -0.986 28.855 30.300 -0.766 0.000 0.979 446 R HN 0.667 nan 8.270 nan 0.000 0.572 447 D N 1.179 121.464 120.400 -0.192 0.000 2.388 447 D HA 0.262 4.904 4.640 0.004 0.000 0.221 447 D C 0.602 176.875 176.300 -0.045 0.000 1.133 447 D CA 0.967 54.907 54.000 -0.100 0.000 0.831 447 D CB 1.019 41.763 40.800 -0.094 0.000 0.962 447 D HN 0.468 nan 8.370 nan 0.000 0.502 448 G N -0.118 108.684 108.800 0.004 0.000 2.933 448 G HA2 0.577 4.539 3.960 0.004 0.000 0.203 448 G HA3 0.577 4.539 3.960 0.004 0.000 0.203 448 G C -1.215 173.799 174.900 0.190 0.000 1.170 448 G CA -0.488 44.697 45.100 0.142 0.000 0.880 448 G HN 0.033 nan 8.290 nan 0.000 0.573 449 L N 0.395 121.802 121.223 0.306 0.000 2.323 449 L HA 0.429 4.771 4.340 0.004 0.000 0.265 449 L C 1.244 178.157 176.870 0.071 0.000 1.012 449 L CA -0.807 54.082 54.840 0.082 0.000 0.820 449 L CB 2.193 44.184 42.059 -0.113 0.000 1.334 449 L HN 0.479 nan 8.230 nan 0.000 0.427 450 L N 1.726 122.963 121.223 0.024 0.000 2.127 450 L HA -0.189 4.153 4.340 0.004 0.000 0.211 450 L C 2.467 179.315 176.870 -0.038 0.000 1.089 450 L CA 1.862 56.696 54.840 -0.011 0.000 0.757 450 L CB -0.699 41.317 42.059 -0.072 0.000 0.899 450 L HN 0.705 nan 8.230 nan 0.000 0.434 451 K N -1.206 119.108 120.400 -0.143 0.000 2.089 451 K HA -0.280 4.043 4.320 0.004 0.000 0.210 451 K C 1.960 178.468 176.600 -0.153 0.000 1.048 451 K CA 2.272 58.437 56.287 -0.202 0.000 0.926 451 K CB -0.270 32.027 32.500 -0.339 0.000 0.714 451 K HN 0.605 nan 8.250 nan 0.000 0.448 452 H N -0.929 118.178 119.070 0.061 0.000 2.389 452 H HA -0.061 4.498 4.556 0.004 0.000 0.299 452 H C 2.025 177.417 175.328 0.107 0.000 1.081 452 H CA 1.221 57.313 56.048 0.073 0.000 1.345 452 H CB 0.183 29.987 29.762 0.069 0.000 1.393 452 H HN -0.021 nan 8.280 nan 0.000 0.520 453 V N 0.864 120.915 119.914 0.229 0.000 2.358 453 V HA -0.213 3.909 4.120 0.004 0.000 0.246 453 V C 2.616 178.814 176.094 0.172 0.000 1.047 453 V CA 1.470 63.914 62.300 0.240 0.000 1.035 453 V CB -0.888 31.108 31.823 0.290 0.000 0.658 453 V HN 0.559 nan 8.190 nan 0.000 0.452 454 A N -0.155 122.734 122.820 0.115 0.000 1.933 454 A HA -0.256 4.067 4.320 0.004 0.000 0.218 454 A C 2.171 179.806 177.584 0.086 0.000 1.175 454 A CA 1.923 54.015 52.037 0.092 0.000 0.628 454 A CB -0.477 18.541 19.000 0.030 0.000 0.814 454 A HN 0.619 nan 8.150 nan 0.000 0.444 455 E N -0.128 120.118 120.200 0.077 0.000 2.058 455 E HA -0.220 4.132 4.350 0.004 0.000 0.194 455 E C 1.523 178.171 176.600 0.079 0.000 0.997 455 E CA 1.390 57.835 56.400 0.074 0.000 0.801 455 E CB -0.205 29.551 29.700 0.094 0.000 0.746 455 E HN 0.557 nan 8.360 nan 0.000 0.450 456 D N 0.048 120.507 120.400 0.098 0.000 2.117 456 D HA -0.113 4.529 4.640 0.004 0.000 0.198 456 D C 2.099 178.436 176.300 0.061 0.000 0.982 456 D CA 0.729 54.779 54.000 0.083 0.000 0.828 456 D CB -0.273 40.590 40.800 0.104 0.000 0.967 456 D HN 0.017 nan 8.370 nan 0.000 0.464 457 V N 1.096 121.055 119.914 0.075 0.000 2.343 457 V HA -0.204 3.919 4.120 0.004 0.000 0.247 457 V C 2.451 178.554 176.094 0.014 0.000 1.051 457 V CA 1.001 63.323 62.300 0.036 0.000 1.036 457 V CB -0.382 31.497 31.823 0.094 0.000 0.654 457 V HN 0.128 nan 8.190 nan 0.000 0.451 458 L N 0.279 121.549 121.223 0.080 0.000 2.046 458 L HA -0.141 4.201 4.340 0.004 0.000 0.208 458 L C 2.406 179.298 176.870 0.035 0.000 1.077 458 L CA 2.020 56.911 54.840 0.085 0.000 0.747 458 L CB -0.785 41.328 42.059 0.089 0.000 0.896 458 L HN 0.219 nan 8.230 nan 0.000 0.432 459 K N -0.666 119.752 120.400 0.030 0.000 2.097 459 K HA -0.151 4.172 4.320 0.004 0.000 0.205 459 K C 2.103 178.707 176.600 0.007 0.000 1.050 459 K CA 1.491 57.791 56.287 0.022 0.000 0.938 459 K CB -0.158 32.358 32.500 0.027 0.000 0.718 459 K HN 0.391 nan 8.250 nan 0.000 0.442 460 L N 0.419 121.637 121.223 -0.008 0.000 2.046 460 L HA -0.158 4.184 4.340 0.004 0.000 0.208 460 L C 2.637 179.476 176.870 -0.051 0.000 1.077 460 L CA 1.228 56.052 54.840 -0.026 0.000 0.747 460 L CB -0.533 41.502 42.059 -0.040 0.000 0.896 460 L HN 0.235 nan 8.230 nan 0.000 0.432 461 A N 0.137 122.898 122.820 -0.099 0.000 1.902 461 A HA -0.233 4.090 4.320 0.004 0.000 0.217 461 A C 2.311 179.876 177.584 -0.032 0.000 1.181 461 A CA 1.756 53.713 52.037 -0.134 0.000 0.623 461 A CB -0.346 18.510 19.000 -0.240 0.000 0.818 461 A HN 0.324 nan 8.150 nan 0.000 0.443 462 K N -0.383 120.018 120.400 0.002 0.000 2.057 462 K HA -0.138 4.185 4.320 0.004 0.000 0.207 462 K C 1.569 178.187 176.600 0.030 0.000 1.049 462 K CA 1.397 57.702 56.287 0.029 0.000 0.931 462 K CB -0.259 32.260 32.500 0.031 0.000 0.714 462 K HN 0.408 nan 8.250 nan 0.000 0.440 463 D N 0.288 120.700 120.400 0.019 0.000 2.104 463 D HA -0.144 4.499 4.640 0.004 0.000 0.194 463 D C 1.999 178.318 176.300 0.033 0.000 0.994 463 D CA 1.543 55.557 54.000 0.023 0.000 0.830 463 D CB -0.634 40.176 40.800 0.017 0.000 0.959 463 D HN 0.364 nan 8.370 nan 0.000 0.452 464 G N 0.697 109.516 108.800 0.032 0.000 2.422 464 G HA2 -0.196 3.767 3.960 0.004 0.000 0.218 464 G HA3 -0.196 3.767 3.960 0.004 0.000 0.218 464 G C 1.809 176.759 174.900 0.083 0.000 1.146 464 G CA 0.348 45.482 45.100 0.057 0.000 0.769 464 G HN 0.251 nan 8.290 nan 0.000 0.547 465 L N 0.129 121.400 121.223 0.080 0.000 2.056 465 L HA -0.021 4.321 4.340 0.004 0.000 0.207 465 L C 2.950 179.881 176.870 0.102 0.000 1.078 465 L CA 0.913 55.821 54.840 0.113 0.000 0.749 465 L CB -0.381 41.748 42.059 0.116 0.000 0.901 465 L HN 0.182 nan 8.230 nan 0.000 0.433 466 E N 0.515 120.758 120.200 0.072 0.000 2.058 466 E HA -0.229 4.123 4.350 0.004 0.000 0.194 466 E C 2.253 178.876 176.600 0.038 0.000 0.997 466 E CA 1.258 57.691 56.400 0.055 0.000 0.801 466 E CB -0.222 29.501 29.700 0.039 0.000 0.746 466 E HN 0.483 nan 8.360 nan 0.000 0.450 467 R N 0.425 120.946 120.500 0.036 0.000 2.189 467 R HA 0.011 4.353 4.340 0.004 0.000 0.223 467 R C 2.397 178.696 176.300 -0.003 0.000 1.092 467 R CA 0.426 56.535 56.100 0.016 0.000 0.989 467 R CB -0.100 30.216 30.300 0.026 0.000 0.876 467 R HN 0.058 nan 8.270 nan 0.000 0.457 468 R N -0.404 120.113 120.500 0.028 0.000 2.152 468 R HA -0.079 4.263 4.340 0.004 0.000 0.232 468 R C 1.243 177.398 176.300 -0.242 0.000 1.117 468 R CA 1.091 57.185 56.100 -0.011 0.000 0.981 468 R CB -0.024 30.384 30.300 0.180 0.000 0.870 468 R HN 0.453 nan 8.270 nan 0.000 0.451 469 G N -0.888 107.833 108.800 -0.131 0.000 2.159 469 G HA2 -0.279 3.684 3.960 0.004 0.000 0.256 469 G HA3 -0.279 3.684 3.960 0.004 0.000 0.256 469 G C 0.224 175.046 174.900 -0.130 0.000 0.977 469 G CA 0.287 45.287 45.100 -0.167 0.000 0.652 469 G HN 0.383 nan 8.290 nan 0.000 0.531 470 Y N 0.671 121.051 120.300 0.134 0.000 2.485 470 Y HA 0.328 4.881 4.550 0.004 0.000 0.260 470 Y C 1.507 177.594 175.900 0.312 0.000 1.173 470 Y CA -0.069 58.152 58.100 0.201 0.000 1.252 470 Y CB 0.463 39.058 38.460 0.226 0.000 1.123 470 Y HN 0.264 nan 8.280 nan 0.000 0.524 471 K N 0.017 120.615 120.400 0.330 0.000 3.125 471 K HA -0.271 4.051 4.320 0.004 0.000 0.268 471 K C -0.001 176.810 176.600 0.351 0.000 1.078 471 K CA 0.923 57.380 56.287 0.283 0.000 0.775 471 K CB -2.004 30.626 32.500 0.217 0.000 1.253 471 K HN 0.585 nan 8.250 nan 0.000 0.486 472 E N 0.191 120.553 120.200 0.269 0.000 2.474 472 E HA 0.017 4.370 4.350 0.004 0.000 0.194 472 E C 1.589 178.297 176.600 0.181 0.000 1.041 472 E CA 0.354 56.865 56.400 0.186 0.000 0.874 472 E CB 0.334 30.150 29.700 0.194 0.000 0.914 472 E HN 0.227 nan 8.360 nan 0.000 0.498 473 V N 0.754 120.741 119.914 0.122 0.000 2.594 473 V HA -0.142 3.981 4.120 0.004 0.000 0.253 473 V C 1.959 178.082 176.094 0.050 0.000 1.069 473 V CA 2.111 64.466 62.300 0.092 0.000 1.082 473 V CB -0.418 31.446 31.823 0.069 0.000 0.680 473 V HN 0.409 nan 8.190 nan 0.000 0.469 474 G N -1.058 107.724 108.800 -0.030 0.000 2.470 474 G HA2 -0.230 3.732 3.960 0.004 0.000 0.220 474 G HA3 -0.230 3.732 3.960 0.004 0.000 0.220 474 G C 1.235 176.063 174.900 -0.121 0.000 1.121 474 G CA 0.658 45.694 45.100 -0.106 0.000 0.766 474 G HN 0.555 nan 8.290 nan 0.000 0.553 475 F N 0.301 120.273 119.950 0.036 0.000 2.546 475 F HA 0.182 4.711 4.527 0.004 0.000 0.298 475 F C 2.156 177.971 175.800 0.026 0.000 1.120 475 F CA 0.413 58.430 58.000 0.028 0.000 1.456 475 F CB 0.043 39.057 39.000 0.024 0.000 1.088 475 F HN 0.078 nan 8.300 nan 0.000 0.572 476 L N -0.704 120.618 121.223 0.165 0.000 2.592 476 L HA 0.022 4.364 4.340 0.004 0.000 0.227 476 L C 1.640 178.529 176.870 0.032 0.000 1.127 476 L CA -0.032 54.873 54.840 0.109 0.000 0.884 476 L CB -0.420 41.707 42.059 0.114 0.000 1.065 476 L HN 0.008 nan 8.230 nan 0.000 0.457 477 N N 1.385 120.089 118.700 0.007 0.000 2.149 477 N HA -0.188 4.555 4.740 0.004 0.000 0.188 477 N C 1.880 177.354 175.510 -0.061 0.000 1.019 477 N CA 1.539 54.571 53.050 -0.031 0.000 0.857 477 N CB -0.109 38.351 38.487 -0.045 0.000 0.997 477 N HN 0.308 nan 8.380 nan 0.000 0.426 478 A N 0.234 123.011 122.820 -0.071 0.000 2.172 478 A HA -0.020 4.302 4.320 0.004 0.000 0.216 478 A C 1.873 179.350 177.584 -0.178 0.000 1.154 478 A CA 1.324 53.285 52.037 -0.125 0.000 0.701 478 A CB -0.202 18.720 19.000 -0.130 0.000 0.789 478 A HN 0.234 nan 8.150 nan 0.000 0.465 479 V N -5.423 114.391 119.914 -0.165 0.000 3.477 479 V HA 0.138 4.261 4.120 0.004 0.000 0.297 479 V C 1.513 177.521 176.094 -0.144 0.000 1.433 479 V CA 0.997 63.157 62.300 -0.234 0.000 1.052 479 V CB -0.611 31.004 31.823 -0.347 0.000 0.895 479 V HN 0.186 nan 8.190 nan 0.000 0.438 480 T N 0.758 115.258 114.554 -0.089 0.000 2.777 480 T HA -0.077 4.275 4.350 0.004 0.000 0.266 480 T C 1.803 176.465 174.700 -0.063 0.000 1.040 480 T CA 1.998 64.066 62.100 -0.055 0.000 1.141 480 T CB -0.151 68.697 68.868 -0.033 0.000 0.868 480 T HN 0.474 nan 8.240 nan 0.000 0.444 481 E N 0.727 120.881 120.200 -0.077 0.000 2.152 481 E HA -0.009 4.343 4.350 0.004 0.000 0.192 481 E C 2.464 179.012 176.600 -0.088 0.000 0.983 481 E CA 0.399 56.756 56.400 -0.072 0.000 0.818 481 E CB -0.456 29.202 29.700 -0.070 0.000 0.758 481 E HN 0.302 nan 8.360 nan 0.000 0.467 482 V N 0.930 120.773 119.914 -0.119 0.000 2.255 482 V HA -0.240 3.883 4.120 0.004 0.000 0.247 482 V C 2.540 178.567 176.094 -0.112 0.000 1.051 482 V CA 1.541 63.760 62.300 -0.136 0.000 1.018 482 V CB -0.614 31.088 31.823 -0.202 0.000 0.641 482 V HN 0.074 nan 8.190 nan 0.000 0.445 483 V N -0.539 119.314 119.914 -0.101 0.000 2.427 483 V HA -0.200 3.923 4.120 0.004 0.000 0.248 483 V C 2.632 178.694 176.094 -0.053 0.000 1.051 483 V CA 1.810 64.067 62.300 -0.071 0.000 1.048 483 V CB -0.776 31.020 31.823 -0.044 0.000 0.666 483 V HN 0.416 nan 8.190 nan 0.000 0.456 484 R N 0.622 121.095 120.500 -0.046 0.000 2.070 484 R HA -0.164 4.178 4.340 0.004 0.000 0.232 484 R C 2.501 178.779 176.300 -0.037 0.000 1.138 484 R CA 2.313 58.395 56.100 -0.031 0.000 0.936 484 R CB -0.789 29.493 30.300 -0.030 0.000 0.839 484 R HN 0.709 nan 8.270 nan 0.000 0.429 485 T N -3.534 110.990 114.554 -0.051 0.000 3.043 485 T HA 0.089 4.441 4.350 0.004 0.000 0.263 485 T C 1.377 176.038 174.700 -0.065 0.000 1.094 485 T CA 0.895 62.964 62.100 -0.052 0.000 1.127 485 T CB 0.151 68.985 68.868 -0.057 0.000 0.905 485 T HN 0.456 nan 8.240 nan 0.000 0.490 486 G N 0.771 109.523 108.800 -0.080 0.000 2.153 486 G HA2 -0.212 3.751 3.960 0.004 0.000 0.252 486 G HA3 -0.212 3.751 3.960 0.004 0.000 0.252 486 G C 0.018 174.864 174.900 -0.091 0.000 0.994 486 G CA 0.118 45.161 45.100 -0.095 0.000 0.698 486 G HN 0.768 nan 8.290 nan 0.000 0.521 487 V N 1.986 121.847 119.914 -0.089 0.000 2.347 487 V HA 0.617 4.740 4.120 0.004 0.000 0.280 487 V C 1.020 177.052 176.094 -0.104 0.000 1.021 487 V CA -0.113 62.133 62.300 -0.090 0.000 0.847 487 V CB 1.225 32.999 31.823 -0.082 0.000 0.990 487 V HN 0.671 nan 8.190 nan 0.000 0.444 488 T N 3.278 117.769 114.554 -0.105 0.000 2.868 488 T HA 0.262 4.614 4.350 0.004 0.000 0.292 488 T C -1.657 172.975 174.700 -0.114 0.000 1.028 488 T CA -1.524 60.507 62.100 -0.115 0.000 1.059 488 T CB 1.286 70.096 68.868 -0.095 0.000 0.991 488 T HN 0.403 nan 8.240 nan 0.000 0.531 489 P HA -0.085 nan 4.420 nan 0.000 0.216 489 P C 1.667 178.912 177.300 -0.092 0.000 1.150 489 P CA 1.604 64.644 63.100 -0.101 0.000 0.843 489 P CB -0.323 31.321 31.700 -0.093 0.000 0.787 490 A N -0.122 122.638 122.820 -0.100 0.000 1.933 490 A HA -0.245 4.077 4.320 0.004 0.000 0.218 490 A C 2.136 179.617 177.584 -0.172 0.000 1.175 490 A CA 1.772 53.722 52.037 -0.146 0.000 0.628 490 A CB -1.236 17.680 19.000 -0.139 0.000 0.814 490 A HN 0.195 nan 8.150 nan 0.000 0.444 491 E N -0.097 120.023 120.200 -0.134 0.000 2.106 491 E HA -0.174 4.178 4.350 0.004 0.000 0.192 491 E C 1.803 178.331 176.600 -0.121 0.000 0.984 491 E CA 1.302 57.628 56.400 -0.124 0.000 0.806 491 E CB -0.268 29.371 29.700 -0.103 0.000 0.750 491 E HN 0.783 nan 8.360 nan 0.000 0.458 492 N N 0.386 119.017 118.700 -0.115 0.000 2.166 492 N HA -0.135 4.607 4.740 0.004 0.000 0.186 492 N C 1.778 177.195 175.510 -0.155 0.000 1.019 492 N CA 0.699 53.679 53.050 -0.118 0.000 0.856 492 N CB -0.025 38.405 38.487 -0.095 0.000 0.993 492 N HN 0.069 nan 8.380 nan 0.000 0.426 493 L N 0.273 121.415 121.223 -0.134 0.000 2.056 493 L HA -0.125 4.218 4.340 0.004 0.000 0.207 493 L C 1.908 178.699 176.870 -0.131 0.000 1.078 493 L CA 0.508 55.271 54.840 -0.129 0.000 0.749 493 L CB -0.307 41.773 42.059 0.035 0.000 0.901 493 L HN 0.221 nan 8.230 nan 0.000 0.433 494 L N 0.129 121.286 121.223 -0.110 0.000 2.046 494 L HA -0.109 4.233 4.340 0.004 0.000 0.208 494 L C 1.689 178.545 176.870 -0.024 0.000 1.077 494 L CA 1.244 56.069 54.840 -0.025 0.000 0.747 494 L CB -0.943 41.056 42.059 -0.101 0.000 0.896 494 L HN 0.323 nan 8.230 nan 0.000 0.432 498 N N 1.400 120.147 118.700 0.078 0.000 2.461 498 N HA 0.186 4.929 4.740 0.004 0.000 0.188 498 N C 0.795 176.274 175.510 -0.053 0.000 1.134 498 N CA 1.182 54.244 53.050 0.020 0.000 0.878 498 N CB 0.842 39.377 38.487 0.081 0.000 0.972 498 N HN 0.630 nan 8.380 nan 0.000 0.456 499 G N 1.277 110.022 108.800 -0.091 0.000 2.844 499 G HA2 0.021 3.983 3.960 0.004 0.000 0.204 499 G HA3 0.021 3.983 3.960 0.004 0.000 0.204 499 G C 0.800 175.669 174.900 -0.052 0.000 1.815 499 G CA -0.031 45.024 45.100 -0.075 0.000 0.739 499 G HN 0.227 nan 8.290 nan 0.000 0.807 500 E N -0.232 119.938 120.200 -0.050 0.000 2.171 500 E HA -0.196 4.156 4.350 0.004 0.000 0.197 500 E C 1.816 178.534 176.600 0.197 0.000 0.997 500 E CA 1.500 57.931 56.400 0.051 0.000 0.810 500 E CB -0.188 29.551 29.700 0.065 0.000 0.738 500 E HN 0.459 nan 8.360 nan 0.000 0.467 501 W N 0.890 122.153 121.300 -0.062 0.000 2.800 501 W HA 0.284 4.946 4.660 0.003 0.000 0.249 501 W C 1.416 177.833 176.519 -0.169 0.000 1.294 501 W CA 0.773 58.059 57.345 -0.099 0.000 1.402 501 W CB -0.581 28.820 29.460 -0.098 0.000 1.126 501 W HN 0.309 nan 8.180 nan 0.000 0.652 502 G N 1.030 109.852 108.800 0.037 0.000 2.221 502 G HA2 -0.373 3.589 3.960 0.004 0.000 0.265 502 G HA3 -0.373 3.589 3.960 0.004 0.000 0.265 502 G C 0.488 175.263 174.900 -0.209 0.000 1.041 502 G CA 0.570 45.625 45.100 -0.075 0.000 0.807 502 G HN 0.265 nan 8.290 nan 0.000 0.502 503 Q N -2.047 117.480 119.800 -0.455 0.000 2.487 503 Q HA -0.140 4.202 4.340 0.004 0.000 0.279 503 Q C 0.450 176.073 176.000 -0.630 0.000 1.228 503 Q CA 1.402 56.616 55.803 -0.981 0.000 0.873 503 Q CB -1.567 26.873 28.738 -0.496 0.000 1.260 503 Q HN 1.298 nan 8.270 nan 0.000 0.471 504 S N -1.342 114.136 115.700 -0.370 0.000 2.536 504 S HA 0.616 5.088 4.470 0.004 0.000 0.298 504 S C 0.790 175.359 174.600 -0.052 0.000 1.083 504 S CA -0.283 57.829 58.200 -0.146 0.000 0.995 504 S CB 1.757 64.866 63.200 -0.151 0.000 1.058 504 S HN 0.627 nan 8.310 nan 0.000 0.488 505 V N 1.164 121.019 119.914 -0.099 0.000 3.406 505 V HA 0.153 4.275 4.120 0.004 0.000 0.263 505 V C 1.402 177.266 176.094 -0.383 0.000 1.172 505 V CA 1.026 63.129 62.300 -0.327 0.000 1.140 505 V CB -0.720 30.810 31.823 -0.489 0.000 0.784 505 V HN 0.729 nan 8.190 nan 0.000 0.467 506 D N 1.985 122.220 120.400 -0.275 0.000 2.158 506 D HA -0.103 4.540 4.640 0.004 0.000 0.197 506 D C -0.248 175.876 176.300 -0.294 0.000 0.995 506 D CA 2.067 55.951 54.000 -0.195 0.000 0.846 506 D CB -1.683 38.988 40.800 -0.215 0.000 0.941 506 D HN 0.459 nan 8.370 nan 0.000 0.456 507 P HA -0.066 nan 4.420 nan 0.000 0.228 507 P C 1.599 178.389 177.300 -0.850 0.000 1.151 507 P CA 0.294 62.889 63.100 -0.842 0.000 0.770 507 P CB 0.131 30.973 31.700 -1.430 0.000 0.786 508 V N -1.532 117.813 119.914 -0.949 0.000 2.759 508 V HA -0.176 3.947 4.120 0.004 0.000 0.256 508 V C 1.573 177.438 176.094 -0.381 0.000 1.080 508 V CA 1.506 63.499 62.300 -0.511 0.000 1.101 508 V CB -1.089 30.539 31.823 -0.326 0.000 0.698 508 V HN -0.005 nan 8.190 nan 0.000 0.477 509 F N -0.156 119.594 119.950 -0.333 0.000 2.604 509 F HA -0.034 4.495 4.527 0.004 0.000 0.298 509 F C 2.295 178.070 175.800 -0.043 0.000 1.131 509 F CA 1.024 58.831 58.000 -0.321 0.000 1.457 509 F CB -0.058 38.605 39.000 -0.561 0.000 1.095 509 F HN 0.262 nan 8.300 nan 0.000 0.574 510 Q N -0.649 119.193 119.800 0.070 0.000 2.304 510 Q HA -0.076 4.267 4.340 0.004 0.000 0.204 510 Q C 1.913 177.963 176.000 0.082 0.000 0.936 510 Q CA 0.560 56.421 55.803 0.096 0.000 0.878 510 Q CB -0.173 28.597 28.738 0.054 0.000 0.983 510 Q HN 0.142 nan 8.270 nan 0.000 0.516 511 E N 1.490 121.723 120.200 0.055 0.000 2.070 511 E HA -0.154 4.198 4.350 0.004 0.000 0.197 511 E C 0.885 177.539 176.600 0.090 0.000 1.004 511 E CA 1.297 57.774 56.400 0.127 0.000 0.805 511 E CB 0.027 29.893 29.700 0.277 0.000 0.744 511 E HN 0.273 nan 8.360 nan 0.000 0.451 512 L N 0.595 121.840 121.223 0.036 0.000 3.017 512 L HA 0.283 4.625 4.340 0.004 0.000 0.255 512 L C -0.143 176.697 176.870 -0.051 0.000 1.247 512 L CA -0.840 53.984 54.840 -0.026 0.000 1.038 512 L CB 0.374 42.413 42.059 -0.034 0.000 1.380 512 L HN 0.109 nan 8.230 nan 0.000 0.548 513 L N 0.744 122.012 121.223 0.075 0.000 2.513 513 L HA 0.097 4.439 4.340 0.004 0.000 0.272 513 L C 0.065 177.009 176.870 0.122 0.000 1.187 513 L CA 0.415 55.370 54.840 0.192 0.000 0.895 513 L CB -0.023 42.183 42.059 0.244 0.000 1.147 513 L HN -0.027 nan 8.230 nan 0.000 0.483 514 Y N 0.000 120.472 120.300 0.287 0.000 2.660 514 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 514 Y CA 0.000 58.244 58.100 0.240 0.000 1.940 514 Y CB 0.000 38.600 38.460 0.233 0.000 1.050 514 Y HN 0.000 nan 8.280 nan 0.000 0.758