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 1xt6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKALIVYGST TGNTEYTAET IARELADAGY EVDCRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.450 177.584 -0.224 0.000 1.274 2 A CA 0.000 51.772 52.037 -0.442 0.000 0.836 2 A CB 0.000 18.413 19.000 -0.978 0.000 0.831 3 K N 1.134 121.535 120.400 0.001 0.000 2.358 3 K HA 0.703 5.024 4.320 0.002 0.000 0.260 3 K C -0.255 176.582 176.600 0.395 0.000 0.956 3 K CA -0.263 56.123 56.287 0.165 0.000 0.834 3 K CB 2.209 34.748 32.500 0.064 0.000 1.102 3 K HN 1.011 nan 8.250 nan 0.000 0.431 4 A N 3.082 126.172 122.820 0.450 0.000 2.337 4 A HA 0.709 5.030 4.320 0.002 0.000 0.331 4 A C -1.449 176.214 177.584 0.131 0.000 1.137 4 A CA -0.729 51.495 52.037 0.312 0.000 0.807 4 A CB 0.940 20.062 19.000 0.203 0.000 1.250 4 A HN 0.628 nan 8.150 nan 0.000 0.468 5 L N 2.134 123.154 121.223 -0.337 0.000 2.381 5 L HA 0.715 5.056 4.340 0.002 0.000 0.274 5 L C -1.341 175.360 176.870 -0.282 0.000 0.988 5 L CA -0.175 54.242 54.840 -0.704 0.000 0.824 5 L CB 1.260 42.227 42.059 -1.819 0.000 1.263 5 L HN 0.577 nan 8.230 nan 0.000 0.410 6 I N 5.925 126.445 120.570 -0.083 0.000 2.355 6 I HA 0.462 4.633 4.170 0.002 0.000 0.288 6 I C -0.817 175.386 176.117 0.144 0.000 0.999 6 I CA -0.805 60.558 61.300 0.105 0.000 1.163 6 I CB 1.727 39.851 38.000 0.207 0.000 1.316 6 I HN 0.285 nan 8.210 nan 0.000 0.454 7 V N 7.316 127.324 119.914 0.157 0.000 2.448 7 V HA 0.422 4.543 4.120 0.002 0.000 0.295 7 V C -0.816 175.442 176.094 0.274 0.000 1.025 7 V CA -0.697 61.687 62.300 0.141 0.000 0.859 7 V CB 1.377 33.248 31.823 0.079 0.000 0.988 7 V HN 0.601 nan 8.190 nan 0.000 0.431 8 Y N 1.955 122.385 120.300 0.215 0.000 2.499 8 Y HA 0.939 5.490 4.550 0.002 0.000 0.347 8 Y C 0.092 176.147 175.900 0.259 0.000 0.987 8 Y CA -1.244 56.975 58.100 0.199 0.000 1.044 8 Y CB 2.151 40.719 38.460 0.180 0.000 1.245 8 Y HN 0.654 nan 8.280 nan 0.000 0.461 9 G N 1.171 110.205 108.800 0.391 0.000 2.544 9 G HA2 0.497 4.458 3.960 0.002 0.000 0.313 9 G HA3 0.497 4.458 3.960 0.002 0.000 0.313 9 G C -1.607 173.476 174.900 0.305 0.000 1.316 9 G CA -0.880 44.414 45.100 0.323 0.000 0.944 9 G HN 0.719 nan 8.290 nan 0.000 0.489 10 S N 1.173 117.066 115.700 0.323 0.000 2.619 10 S HA 0.521 4.992 4.470 0.002 0.000 0.280 10 S C 0.881 175.599 174.600 0.197 0.000 1.150 10 S CA -0.500 57.873 58.200 0.288 0.000 0.978 10 S CB 1.717 65.110 63.200 0.322 0.000 1.041 10 S HN 0.413 nan 8.310 nan 0.000 0.485 11 T N 2.205 116.879 114.554 0.199 0.000 2.939 11 T HA 0.015 4.366 4.350 0.002 0.000 0.254 11 T C 1.731 176.498 174.700 0.111 0.000 1.041 11 T CA 1.520 63.664 62.100 0.073 0.000 1.142 11 T CB -0.087 68.690 68.868 -0.152 0.000 0.874 11 T HN 0.776 nan 8.240 nan 0.000 0.452 12 T N -1.638 113.028 114.554 0.188 0.000 3.084 12 T HA 0.481 4.832 4.350 0.002 0.000 0.270 12 T C 1.560 176.329 174.700 0.116 0.000 1.008 12 T CA 0.788 62.977 62.100 0.149 0.000 0.900 12 T CB 0.277 69.254 68.868 0.182 0.000 1.084 12 T HN 0.438 nan 8.240 nan 0.000 0.538 13 G N 1.919 110.797 108.800 0.130 0.000 2.199 13 G HA2 -0.337 3.624 3.960 0.002 0.000 0.254 13 G HA3 -0.337 3.624 3.960 0.002 0.000 0.254 13 G C 0.981 175.945 174.900 0.108 0.000 0.982 13 G CA 0.350 45.516 45.100 0.109 0.000 0.632 13 G HN 0.496 nan 8.290 nan 0.000 0.529 14 N N 0.681 119.448 118.700 0.111 0.000 2.058 14 N HA -0.062 4.679 4.740 0.002 0.000 0.191 14 N C 2.250 177.848 175.510 0.147 0.000 1.037 14 N CA 2.056 55.166 53.050 0.100 0.000 0.848 14 N CB -0.778 37.748 38.487 0.064 0.000 1.021 14 N HN 0.468 nan 8.380 nan 0.000 0.422 15 T N 0.895 115.531 114.554 0.137 0.000 2.915 15 T HA -0.107 4.244 4.350 0.002 0.000 0.269 15 T C 1.738 176.499 174.700 0.102 0.000 1.071 15 T CA 0.985 63.185 62.100 0.167 0.000 1.132 15 T CB 0.018 68.970 68.868 0.141 0.000 0.878 15 T HN 0.441 nan 8.240 nan 0.000 0.479 16 E N 0.313 120.495 120.200 -0.029 0.000 2.072 16 E HA -0.175 4.176 4.350 0.002 0.000 0.191 16 E C 1.993 178.457 176.600 -0.226 0.000 0.985 16 E CA 0.776 56.887 56.400 -0.482 0.000 0.801 16 E CB -0.315 29.208 29.700 -0.296 0.000 0.750 16 E HN 0.638 nan 8.360 nan 0.000 0.452 17 Y N 1.605 121.822 120.300 -0.138 0.000 2.207 17 Y HA -0.223 4.328 4.550 0.001 0.000 0.287 17 Y C 2.202 178.038 175.900 -0.107 0.000 1.156 17 Y CA 2.314 60.354 58.100 -0.100 0.000 1.182 17 Y CB -0.546 37.883 38.460 -0.052 0.000 0.979 17 Y HN 0.035 nan 8.280 nan 0.000 0.521 18 T N 0.736 115.279 114.554 -0.018 0.000 2.684 18 T HA -0.238 4.113 4.350 0.002 0.000 0.267 18 T C 2.118 176.596 174.700 -0.370 0.000 1.036 18 T CA 1.659 63.655 62.100 -0.173 0.000 1.148 18 T CB -0.822 68.059 68.868 0.021 0.000 0.863 18 T HN 0.517 nan 8.240 nan 0.000 0.436 19 A N 1.475 124.165 122.820 -0.217 0.000 1.898 19 A HA -0.091 4.230 4.320 0.002 0.000 0.216 19 A C 2.231 179.666 177.584 -0.247 0.000 1.181 19 A CA 1.498 53.418 52.037 -0.195 0.000 0.620 19 A CB -0.525 18.492 19.000 0.028 0.000 0.819 19 A HN 0.561 nan 8.150 nan 0.000 0.442 20 E N -0.716 119.311 120.200 -0.288 0.000 2.051 20 E HA -0.138 4.213 4.350 0.002 0.000 0.192 20 E C 2.071 178.502 176.600 -0.281 0.000 0.991 20 E CA 1.709 57.965 56.400 -0.240 0.000 0.799 20 E CB -0.322 29.224 29.700 -0.256 0.000 0.748 20 E HN 0.588 nan 8.360 nan 0.000 0.449 21 T N 1.180 115.466 114.554 -0.447 0.000 2.788 21 T HA -0.115 4.236 4.350 0.002 0.000 0.268 21 T C 1.947 176.498 174.700 -0.248 0.000 1.044 21 T CA 0.886 62.754 62.100 -0.387 0.000 1.139 21 T CB -0.140 68.401 68.868 -0.545 0.000 0.867 21 T HN 0.108 nan 8.240 nan 0.000 0.454 22 I N 1.181 121.582 120.570 -0.282 0.000 2.353 22 I HA -0.105 4.066 4.170 0.002 0.000 0.248 22 I C 2.885 178.903 176.117 -0.165 0.000 1.119 22 I CA 0.880 62.051 61.300 -0.215 0.000 1.417 22 I CB -0.418 37.392 38.000 -0.317 0.000 1.078 22 I HN 0.181 nan 8.210 nan 0.000 0.421 23 A N 0.921 123.654 122.820 -0.145 0.000 1.902 23 A HA -0.252 4.070 4.320 0.002 0.000 0.217 23 A C 2.327 179.870 177.584 -0.069 0.000 1.181 23 A CA 1.857 53.847 52.037 -0.079 0.000 0.623 23 A CB -0.511 18.467 19.000 -0.036 0.000 0.818 23 A HN 0.297 nan 8.150 nan 0.000 0.443 24 R N 0.218 120.668 120.500 -0.083 0.000 2.096 24 R HA -0.106 4.235 4.340 0.002 0.000 0.235 24 R C 1.805 178.071 176.300 -0.057 0.000 1.127 24 R CA 1.885 57.949 56.100 -0.059 0.000 0.968 24 R CB -0.388 29.871 30.300 -0.070 0.000 0.861 24 R HN 0.534 nan 8.270 nan 0.000 0.440 25 E N 0.381 120.534 120.200 -0.079 0.000 2.028 25 E HA -0.124 4.227 4.350 0.002 0.000 0.190 25 E C 2.094 178.641 176.600 -0.089 0.000 0.984 25 E CA 1.319 57.676 56.400 -0.071 0.000 0.800 25 E CB -0.322 29.333 29.700 -0.074 0.000 0.758 25 E HN 0.370 nan 8.360 nan 0.000 0.448 26 L N 0.644 121.779 121.223 -0.147 0.000 2.046 26 L HA -0.158 4.183 4.340 0.002 0.000 0.208 26 L C 2.591 179.447 176.870 -0.024 0.000 1.077 26 L CA 1.117 55.821 54.840 -0.227 0.000 0.747 26 L CB -0.603 41.233 42.059 -0.372 0.000 0.896 26 L HN 0.067 nan 8.230 nan 0.000 0.432 27 A N -0.048 122.774 122.820 0.005 0.000 1.902 27 A HA -0.242 4.079 4.320 0.002 0.000 0.217 27 A C 1.890 179.502 177.584 0.046 0.000 1.181 27 A CA 2.032 54.102 52.037 0.055 0.000 0.623 27 A CB -0.544 18.476 19.000 0.034 0.000 0.818 27 A HN 0.348 nan 8.150 nan 0.000 0.443 28 D N -0.096 120.315 120.400 0.018 0.000 2.218 28 D HA -0.007 4.634 4.640 0.002 0.000 0.204 28 D C 1.867 178.184 176.300 0.029 0.000 0.976 28 D CA 1.295 55.306 54.000 0.018 0.000 0.853 28 D CB -0.223 40.579 40.800 0.003 0.000 0.939 28 D HN 0.458 nan 8.370 nan 0.000 0.481 29 A N -0.614 122.232 122.820 0.043 0.000 2.218 29 A HA 0.426 4.747 4.320 0.002 0.000 0.209 29 A C 1.711 179.356 177.584 0.103 0.000 1.168 29 A CA 1.032 53.106 52.037 0.061 0.000 0.804 29 A CB 0.053 19.084 19.000 0.051 0.000 0.834 29 A HN 0.237 nan 8.150 nan 0.000 0.482 30 G N -2.601 106.267 108.800 0.113 0.000 2.148 30 G HA2 -0.228 3.733 3.960 0.002 0.000 0.203 30 G HA3 -0.228 3.733 3.960 0.002 0.000 0.203 30 G C -0.116 174.841 174.900 0.096 0.000 0.993 30 G CA -0.052 45.096 45.100 0.080 0.000 0.661 30 G HN 0.308 nan 8.290 nan 0.000 0.518 31 Y N 1.377 121.673 120.300 -0.008 0.000 2.336 31 Y HA 0.458 5.009 4.550 0.002 0.000 0.331 31 Y C 1.194 177.107 175.900 0.021 0.000 1.211 31 Y CA -0.156 57.947 58.100 0.005 0.000 1.346 31 Y CB 0.592 39.054 38.460 0.004 0.000 1.271 31 Y HN 0.247 nan 8.280 nan 0.000 0.538 32 E N 1.532 121.825 120.200 0.156 0.000 2.313 32 E HA 0.408 4.759 4.350 0.002 0.000 0.276 32 E C -1.238 175.492 176.600 0.217 0.000 1.031 32 E CA -0.349 56.137 56.400 0.142 0.000 0.857 32 E CB 1.091 30.847 29.700 0.093 0.000 1.040 32 E HN 0.237 nan 8.360 nan 0.000 0.408 33 V N 3.117 123.137 119.914 0.177 0.000 2.638 33 V HA 0.191 4.312 4.120 0.002 0.000 0.306 33 V C -0.750 175.441 176.094 0.161 0.000 1.052 33 V CA -0.857 61.545 62.300 0.169 0.000 0.885 33 V CB 2.059 33.944 31.823 0.102 0.000 0.999 33 V HN 0.624 nan 8.190 nan 0.000 0.424 34 D N 2.873 123.379 120.400 0.177 0.000 2.425 34 D HA 0.399 5.040 4.640 0.002 0.000 0.240 34 D C -1.109 175.244 176.300 0.088 0.000 1.080 34 D CA -0.076 54.022 54.000 0.163 0.000 0.836 34 D CB 1.711 42.671 40.800 0.267 0.000 1.125 34 D HN 0.657 nan 8.370 nan 0.000 0.525 35 C N 5.796 125.160 119.300 0.107 0.000 2.319 35 C HA 0.700 5.161 4.460 0.002 0.000 0.323 35 C C -0.625 174.465 174.990 0.166 0.000 1.277 35 C CA -0.515 58.591 59.018 0.146 0.000 1.517 35 C CB -0.157 27.680 27.740 0.162 0.000 2.206 35 C HN 0.625 nan 8.230 nan 0.000 0.486 36 R N 3.719 124.295 120.500 0.126 0.000 2.673 36 R HA 0.344 4.686 4.340 0.002 0.000 0.281 36 R C -1.320 174.804 176.300 -0.293 0.000 0.991 36 R CA -0.694 55.405 56.100 -0.003 0.000 0.896 36 R CB 1.700 31.988 30.300 -0.021 0.000 1.201 36 R HN 0.757 nan 8.270 nan 0.000 0.457 37 D N 1.471 121.613 120.400 -0.431 0.000 2.390 37 D HA 0.091 4.732 4.640 0.002 0.000 0.249 37 D C 0.736 176.799 176.300 -0.395 0.000 1.144 37 D CA 0.165 53.693 54.000 -0.787 0.000 0.880 37 D CB 1.734 42.328 40.800 -0.342 0.000 1.182 37 D HN 0.648 nan 8.370 nan 0.000 0.451 38 A N 3.871 126.477 122.820 -0.356 0.000 2.067 38 A HA -0.020 4.301 4.320 0.002 0.000 0.219 38 A C 2.036 179.514 177.584 -0.177 0.000 1.158 38 A CA 1.559 53.453 52.037 -0.239 0.000 0.661 38 A CB -0.334 18.508 19.000 -0.264 0.000 0.801 38 A HN 0.653 nan 8.150 nan 0.000 0.452 39 A N 0.398 123.134 122.820 -0.140 0.000 2.019 39 A HA -0.053 4.269 4.320 0.002 0.000 0.219 39 A C 2.293 179.828 177.584 -0.083 0.000 1.164 39 A CA 1.892 53.873 52.037 -0.094 0.000 0.644 39 A CB -0.738 18.226 19.000 -0.060 0.000 0.805 39 A HN 1.003 nan 8.150 nan 0.000 0.449 40 S N -0.839 114.809 115.700 -0.087 0.000 2.603 40 S HA 0.256 4.727 4.470 0.002 0.000 0.220 40 S C 0.606 175.169 174.600 -0.061 0.000 0.967 40 S CA 0.313 58.478 58.200 -0.060 0.000 0.920 40 S CB -1.148 62.026 63.200 -0.044 0.000 0.773 40 S HN 1.056 nan 8.310 nan 0.000 0.529 41 V N -1.529 118.333 119.914 -0.087 0.000 3.096 41 V HA 0.756 4.877 4.120 0.002 0.000 0.319 41 V C -1.062 174.982 176.094 -0.083 0.000 1.103 41 V CA -0.926 61.330 62.300 -0.074 0.000 1.016 41 V CB 1.963 33.738 31.823 -0.079 0.000 1.090 41 V HN 0.095 nan 8.190 nan 0.000 0.449 42 E N 1.251 121.410 120.200 -0.069 0.000 2.218 42 E HA 0.617 4.968 4.350 0.002 0.000 0.263 42 E C 0.692 177.230 176.600 -0.103 0.000 0.879 42 E CA -0.051 56.301 56.400 -0.080 0.000 0.762 42 E CB 1.732 31.400 29.700 -0.054 0.000 1.166 42 E HN 0.968 nan 8.360 nan 0.000 0.415 43 A N 3.135 125.869 122.820 -0.143 0.000 1.986 43 A HA -0.098 4.224 4.320 0.002 0.000 0.220 43 A C 1.370 178.830 177.584 -0.207 0.000 1.171 43 A CA 1.370 53.283 52.037 -0.206 0.000 0.640 43 A CB -0.660 18.213 19.000 -0.213 0.000 0.811 43 A HN 0.565 nan 8.150 nan 0.000 0.451 44 G N -0.892 107.827 108.800 -0.134 0.000 2.151 44 G HA2 0.393 4.354 3.960 0.002 0.000 0.269 44 G HA3 0.393 4.354 3.960 0.002 0.000 0.269 44 G C 1.275 176.122 174.900 -0.089 0.000 1.069 44 G CA 0.233 45.270 45.100 -0.105 0.000 1.080 44 G HN 1.612 nan 8.290 nan 0.000 0.405 45 G N 2.207 110.944 108.800 -0.105 0.000 2.225 45 G HA2 -0.337 3.624 3.960 0.002 0.000 0.272 45 G HA3 -0.337 3.624 3.960 0.002 0.000 0.272 45 G C 1.321 176.219 174.900 -0.004 0.000 0.996 45 G CA 0.860 45.926 45.100 -0.056 0.000 0.710 45 G HN 1.178 nan 8.290 nan 0.000 0.522 46 L N -0.622 120.559 121.223 -0.069 0.000 2.113 46 L HA -0.153 4.188 4.340 0.002 0.000 0.221 46 L C 2.342 179.482 176.870 0.450 0.000 1.084 46 L CA 2.770 57.655 54.840 0.075 0.000 0.787 46 L CB -0.622 41.379 42.059 -0.096 0.000 0.893 46 L HN 0.316 nan 8.230 nan 0.000 0.440 47 F N -0.474 119.563 119.950 0.144 0.000 2.797 47 F HA 0.233 4.762 4.527 0.003 0.000 0.302 47 F C 1.207 177.197 175.800 0.316 0.000 1.130 47 F CA -1.081 57.067 58.000 0.247 0.000 1.387 47 F CB -1.356 37.725 39.000 0.135 0.000 1.107 47 F HN 0.138 nan 8.300 nan 0.000 0.577 48 E N 0.190 120.597 120.200 0.344 0.000 2.414 48 E HA 0.302 4.653 4.350 0.002 0.000 0.263 48 E C 1.377 178.017 176.600 0.067 0.000 1.000 48 E CA 0.779 57.282 56.400 0.172 0.000 0.914 48 E CB 0.183 29.931 29.700 0.081 0.000 0.948 48 E HN 0.404 nan 8.360 nan 0.000 0.444 49 G N 2.681 111.478 108.800 -0.006 0.000 2.179 49 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 49 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 49 G C -0.169 174.581 174.900 -0.250 0.000 0.977 49 G CA -0.301 44.698 45.100 -0.169 0.000 0.641 49 G HN 0.405 nan 8.290 nan 0.000 0.533 50 F N 1.509 121.498 119.950 0.065 0.000 2.408 50 F HA 0.455 4.983 4.527 0.002 0.000 0.344 50 F C 1.297 177.119 175.800 0.036 0.000 1.112 50 F CA -0.771 57.259 58.000 0.050 0.000 1.096 50 F CB 1.170 40.198 39.000 0.047 0.000 1.129 50 F HN -0.057 nan 8.300 nan 0.000 0.486 51 D N 1.770 122.290 120.400 0.201 0.000 2.194 51 D HA -0.006 4.635 4.640 0.002 0.000 0.204 51 D C 0.093 176.475 176.300 0.137 0.000 0.964 51 D CA 1.153 55.226 54.000 0.123 0.000 0.846 51 D CB 0.499 41.336 40.800 0.062 0.000 0.962 51 D HN 0.181 nan 8.370 nan 0.000 0.490 52 L N 0.600 121.929 121.223 0.176 0.000 2.455 52 L HA 0.380 4.721 4.340 0.002 0.000 0.264 52 L C -1.477 175.387 176.870 -0.009 0.000 0.968 52 L CA -0.715 54.181 54.840 0.094 0.000 0.827 52 L CB 2.555 44.710 42.059 0.160 0.000 1.317 52 L HN -0.362 nan 8.230 nan 0.000 0.407 53 V N 5.731 125.572 119.914 -0.121 0.000 2.588 53 V HA 0.580 4.701 4.120 0.002 0.000 0.304 53 V C -0.592 175.405 176.094 -0.162 0.000 1.042 53 V CA -0.513 61.599 62.300 -0.314 0.000 0.877 53 V CB 1.973 33.376 31.823 -0.700 0.000 0.996 53 V HN 0.624 nan 8.190 nan 0.000 0.425 54 L N 5.883 127.074 121.223 -0.054 0.000 2.385 54 L HA 0.640 4.981 4.340 0.002 0.000 0.273 54 L C -1.075 175.919 176.870 0.206 0.000 0.990 54 L CA -0.522 54.433 54.840 0.192 0.000 0.821 54 L CB 2.035 44.303 42.059 0.348 0.000 1.279 54 L HN 0.393 nan 8.230 nan 0.000 0.412 55 L N 2.653 123.955 121.223 0.132 0.000 2.356 55 L HA 0.702 5.043 4.340 0.002 0.000 0.277 55 L C 0.131 176.665 176.870 -0.560 0.000 0.996 55 L CA -0.491 54.343 54.840 -0.009 0.000 0.822 55 L CB 2.064 44.233 42.059 0.183 0.000 1.256 55 L HN 0.668 nan 8.230 nan 0.000 0.413 56 G N 1.390 109.651 108.800 -0.899 0.000 2.513 56 G HA2 0.578 4.539 3.960 0.002 0.000 0.317 56 G HA3 0.578 4.539 3.960 0.002 0.000 0.317 56 G C -1.631 172.782 174.900 -0.811 0.000 1.277 56 G CA -0.373 43.685 45.100 -1.737 0.000 0.955 56 G HN 0.624 nan 8.290 nan 0.000 0.484 57 C N 2.573 121.434 119.300 -0.733 0.000 2.832 57 C HA 0.699 5.160 4.460 0.002 0.000 0.383 57 C C 0.483 175.273 174.990 -0.333 0.000 1.046 57 C CA -0.614 58.040 59.018 -0.607 0.000 1.242 57 C CB 0.283 27.344 27.740 -1.132 0.000 1.693 57 C HN 1.052 nan 8.230 nan 0.000 0.497 58 S N 4.236 119.878 115.700 -0.096 0.000 2.655 58 S HA 0.695 5.166 4.470 0.002 0.000 0.265 58 S C -0.057 174.464 174.600 -0.131 0.000 1.240 58 S CA -0.298 57.843 58.200 -0.098 0.000 0.986 58 S CB 0.966 64.179 63.200 0.022 0.000 0.985 58 S HN 0.834 nan 8.310 nan 0.000 0.562 59 T N 1.312 115.642 114.554 -0.373 0.000 2.823 59 T HA 0.529 4.880 4.350 0.002 0.000 0.279 59 T C -1.045 173.151 174.700 -0.840 0.000 0.998 59 T CA -0.279 61.591 62.100 -0.382 0.000 0.994 59 T CB 0.319 68.989 68.868 -0.330 0.000 0.960 59 T HN 0.682 nan 8.240 nan 0.000 0.448 60 W N 0.678 121.873 121.300 -0.176 0.000 3.164 60 W HA 0.726 5.386 4.660 0.001 0.000 0.325 60 W C 0.630 177.061 176.519 -0.147 0.000 1.228 60 W CA -0.202 57.037 57.345 -0.177 0.000 1.024 60 W CB 0.739 30.132 29.460 -0.112 0.000 1.534 60 W HN 1.109 nan 8.180 nan 0.000 0.614 61 G N 0.741 109.615 108.800 0.123 0.000 2.619 61 G HA2 -0.016 3.945 3.960 0.002 0.000 0.686 61 G HA3 -0.016 3.945 3.960 0.002 0.000 0.686 61 G C -0.779 174.141 174.900 0.033 0.000 1.256 61 G CA -0.035 45.113 45.100 0.081 0.000 0.826 61 G HN 0.615 nan 8.290 nan 0.000 0.619 62 D N -1.093 119.359 120.400 0.086 0.000 3.136 62 D HA 0.127 4.768 4.640 0.002 0.000 0.254 62 D C 1.755 178.113 176.300 0.098 0.000 1.563 62 D CA 1.316 55.382 54.000 0.111 0.000 1.225 62 D CB 0.081 40.947 40.800 0.110 0.000 1.079 62 D HN 0.449 nan 8.370 nan 0.000 0.314 63 D N -0.112 120.346 120.400 0.096 0.000 2.328 63 D HA 0.162 4.803 4.640 0.002 0.000 0.226 63 D C 0.028 176.471 176.300 0.238 0.000 1.066 63 D CA -0.074 53.999 54.000 0.123 0.000 0.861 63 D CB 0.063 40.922 40.800 0.098 0.000 0.912 63 D HN 0.165 nan 8.370 nan 0.000 0.521 64 S N -0.552 115.271 115.700 0.204 0.000 2.599 64 S HA 0.567 5.038 4.470 0.002 0.000 0.287 64 S C -0.526 174.171 174.600 0.163 0.000 1.105 64 S CA -1.112 57.199 58.200 0.185 0.000 0.899 64 S CB 1.474 64.728 63.200 0.090 0.000 1.100 64 S HN 0.077 nan 8.310 nan 0.000 0.482 65 I N 1.876 122.494 120.570 0.079 0.000 2.312 65 I HA 0.323 4.494 4.170 0.002 0.000 0.291 65 I C 0.103 176.213 176.117 -0.011 0.000 1.031 65 I CA -0.096 61.222 61.300 0.031 0.000 1.293 65 I CB 0.760 38.718 38.000 -0.071 0.000 1.403 65 I HN 0.698 nan 8.210 nan 0.000 0.484 66 E N 5.700 125.913 120.200 0.022 0.000 2.227 66 E HA 0.514 4.865 4.350 0.002 0.000 0.268 66 E C -1.124 175.497 176.600 0.035 0.000 0.907 66 E CA -1.011 55.402 56.400 0.021 0.000 0.786 66 E CB 2.467 32.214 29.700 0.079 0.000 1.191 66 E HN 0.265 nan 8.360 nan 0.000 0.411 67 L N 1.774 122.985 121.223 -0.020 0.000 2.456 67 L HA 0.106 4.447 4.340 0.002 0.000 0.257 67 L C 0.514 177.453 176.870 0.116 0.000 1.162 67 L CA -0.009 54.827 54.840 -0.006 0.000 0.808 67 L CB 0.505 42.494 42.059 -0.116 0.000 1.136 67 L HN 0.474 nan 8.230 nan 0.000 0.466 68 Q N 0.901 120.799 119.800 0.164 0.000 2.361 68 Q HA -0.096 4.245 4.340 0.002 0.000 0.276 68 Q C 0.304 176.321 176.000 0.029 0.000 1.022 68 Q CA 0.223 56.099 55.803 0.122 0.000 0.898 68 Q CB 1.026 29.896 28.738 0.219 0.000 1.246 68 Q HN 0.722 nan 8.270 nan 0.000 0.410 69 D N 2.324 122.646 120.400 -0.129 0.000 2.178 69 D HA -0.174 4.467 4.640 0.002 0.000 0.202 69 D C 0.597 176.891 176.300 -0.011 0.000 0.974 69 D CA 1.539 55.488 54.000 -0.086 0.000 0.841 69 D CB 0.320 41.015 40.800 -0.174 0.000 0.953 69 D HN 0.546 nan 8.370 nan 0.000 0.478 70 D N -0.726 119.678 120.400 0.007 0.000 2.219 70 D HA -0.146 4.495 4.640 0.002 0.000 0.205 70 D C 1.473 177.801 176.300 0.047 0.000 0.970 70 D CA 0.548 54.560 54.000 0.020 0.000 0.851 70 D CB -0.276 40.536 40.800 0.020 0.000 0.943 70 D HN 0.331 nan 8.370 nan 0.000 0.488 71 F N 0.894 120.834 119.950 -0.017 0.000 2.569 71 F HA 0.113 4.640 4.527 0.001 0.000 0.295 71 F C 2.116 177.951 175.800 0.058 0.000 1.115 71 F CA 0.106 58.114 58.000 0.013 0.000 1.450 71 F CB 0.094 39.104 39.000 0.017 0.000 1.107 71 F HN -0.192 nan 8.300 nan 0.000 0.563 72 I N 0.988 121.681 120.570 0.205 0.000 2.118 72 I HA -0.278 3.893 4.170 0.002 0.000 0.241 72 I C -0.576 175.615 176.117 0.124 0.000 1.070 72 I CA 1.501 62.917 61.300 0.194 0.000 1.327 72 I CB -1.721 36.346 38.000 0.113 0.000 1.034 72 I HN 0.063 nan 8.210 nan 0.000 0.405 73 P HA -0.220 nan 4.420 nan 0.000 0.214 73 P C 1.849 179.097 177.300 -0.087 0.000 1.163 73 P CA 1.366 64.445 63.100 -0.034 0.000 0.889 73 P CB -0.048 31.615 31.700 -0.060 0.000 0.790 74 L N -1.401 119.703 121.223 -0.199 0.000 2.046 74 L HA -0.137 4.204 4.340 0.002 0.000 0.208 74 L C 2.232 178.968 176.870 -0.224 0.000 1.077 74 L CA 1.744 56.404 54.840 -0.301 0.000 0.747 74 L CB -1.616 40.094 42.059 -0.582 0.000 0.896 74 L HN -0.135 nan 8.230 nan 0.000 0.432 75 F N 0.774 120.602 119.950 -0.205 0.000 2.120 75 F HA -0.255 4.271 4.527 -0.001 0.000 0.300 75 F C 2.094 177.898 175.800 0.008 0.000 1.095 75 F CA 2.068 60.085 58.000 0.028 0.000 1.249 75 F CB -0.509 38.617 39.000 0.209 0.000 0.995 75 F HN 0.234 nan 8.300 nan 0.000 0.480 76 D N -0.508 119.802 120.400 -0.150 0.000 2.218 76 D HA -0.093 4.548 4.640 0.002 0.000 0.204 76 D C 1.727 177.897 176.300 -0.218 0.000 0.976 76 D CA 1.416 55.322 54.000 -0.158 0.000 0.853 76 D CB -0.185 40.621 40.800 0.011 0.000 0.939 76 D HN 0.248 nan 8.370 nan 0.000 0.481 77 S N -0.118 115.456 115.700 -0.211 0.000 2.561 77 S HA 0.225 4.697 4.470 0.002 0.000 0.245 77 S C 1.720 176.175 174.600 -0.241 0.000 1.001 77 S CA -0.275 57.805 58.200 -0.200 0.000 1.002 77 S CB 0.326 63.422 63.200 -0.173 0.000 0.805 77 S HN 0.165 nan 8.310 nan 0.000 0.458 78 L N 1.841 122.893 121.223 -0.286 0.000 2.275 78 L HA -0.095 4.246 4.340 0.002 0.000 0.215 78 L C 2.553 179.292 176.870 -0.219 0.000 1.119 78 L CA 0.904 55.586 54.840 -0.262 0.000 0.790 78 L CB -0.265 41.666 42.059 -0.214 0.000 0.919 78 L HN 0.389 nan 8.230 nan 0.000 0.443 79 E N 0.196 120.284 120.200 -0.186 0.000 2.268 79 E HA -0.236 4.115 4.350 0.002 0.000 0.195 79 E C 1.032 177.547 176.600 -0.141 0.000 0.995 79 E CA 0.913 57.234 56.400 -0.132 0.000 0.836 79 E CB -0.284 29.352 29.700 -0.106 0.000 0.763 79 E HN 0.596 nan 8.360 nan 0.000 0.491 80 E N 0.830 120.925 120.200 -0.176 0.000 2.445 80 E HA -0.002 4.349 4.350 0.002 0.000 0.189 80 E C 1.154 177.616 176.600 -0.230 0.000 1.069 80 E CA 0.707 57.007 56.400 -0.166 0.000 0.871 80 E CB 0.153 29.759 29.700 -0.156 0.000 0.991 80 E HN 0.415 nan 8.360 nan 0.000 0.481 81 T N -3.969 110.393 114.554 -0.320 0.000 3.015 81 T HA 0.224 4.575 4.350 0.002 0.000 0.250 81 T C 1.463 175.968 174.700 -0.324 0.000 1.057 81 T CA 0.317 62.095 62.100 -0.537 0.000 1.066 81 T CB 0.726 68.775 68.868 -1.366 0.000 0.959 81 T HN 0.144 nan 8.240 nan 0.000 0.488 82 G N 0.844 109.569 108.800 -0.124 0.000 2.173 82 G HA2 0.053 4.014 3.960 0.002 0.000 0.174 82 G HA3 0.053 4.014 3.960 0.002 0.000 0.174 82 G C 0.692 175.688 174.900 0.161 0.000 1.025 82 G CA -0.139 44.982 45.100 0.034 0.000 0.706 82 G HN 0.929 nan 8.290 nan 0.000 0.499 83 A N -0.830 122.079 122.820 0.147 0.000 2.208 83 A HA 0.462 4.783 4.320 0.002 0.000 0.209 83 A C 1.349 179.025 177.584 0.152 0.000 1.161 83 A CA 1.601 53.791 52.037 0.255 0.000 0.782 83 A CB 0.055 19.228 19.000 0.289 0.000 0.816 83 A HN 0.832 nan 8.150 nan 0.000 0.477 84 Q N -0.134 119.722 119.800 0.093 0.000 2.311 84 Q HA 0.412 4.753 4.340 0.002 0.000 0.272 84 Q C 1.115 177.159 176.000 0.074 0.000 1.012 84 Q CA 0.946 56.790 55.803 0.068 0.000 0.891 84 Q CB 0.287 29.050 28.738 0.041 0.000 1.201 84 Q HN 0.969 nan 8.270 nan 0.000 0.391 85 G N 3.388 112.227 108.800 0.065 0.000 2.245 85 G HA2 -0.360 3.601 3.960 0.002 0.000 0.264 85 G HA3 -0.360 3.601 3.960 0.002 0.000 0.264 85 G C 0.227 175.168 174.900 0.067 0.000 0.985 85 G CA 0.493 45.627 45.100 0.057 0.000 0.625 85 G HN 0.694 nan 8.290 nan 0.000 0.536 86 R N 1.502 122.058 120.500 0.094 0.000 2.623 86 R HA 0.413 4.754 4.340 0.002 0.000 0.271 86 R C 0.540 176.879 176.300 0.066 0.000 1.043 86 R CA 0.286 56.446 56.100 0.100 0.000 1.083 86 R CB 0.313 30.702 30.300 0.150 0.000 0.974 86 R HN 0.275 nan 8.270 nan 0.000 0.436 87 K N 3.807 124.237 120.400 0.050 0.000 2.227 87 K HA 0.342 4.663 4.320 0.002 0.000 0.280 87 K C -0.748 175.857 176.600 0.009 0.000 1.041 87 K CA -0.626 55.680 56.287 0.032 0.000 0.905 87 K CB 1.216 33.734 32.500 0.030 0.000 1.068 87 K HN 0.489 nan 8.250 nan 0.000 0.470 88 V N -1.469 118.451 119.914 0.011 0.000 3.049 88 V HA 0.938 5.059 4.120 0.002 0.000 0.309 88 V C -1.175 174.945 176.094 0.042 0.000 1.148 88 V CA -0.933 61.367 62.300 0.001 0.000 0.990 88 V CB 1.866 33.696 31.823 0.011 0.000 1.039 88 V HN 0.854 nan 8.190 nan 0.000 0.430 89 A N 1.417 124.293 122.820 0.093 0.000 2.593 89 A HA 0.970 5.291 4.320 0.002 0.000 0.290 89 A C -0.882 176.908 177.584 0.343 0.000 1.126 89 A CA -0.354 51.811 52.037 0.214 0.000 0.695 89 A CB 1.711 20.822 19.000 0.184 0.000 1.290 89 A HN 1.537 nan 8.150 nan 0.000 0.414 90 C N -0.317 119.232 119.300 0.415 0.000 2.889 90 C HA 0.973 5.434 4.460 0.002 0.000 0.307 90 C C -0.974 174.112 174.990 0.160 0.000 1.251 90 C CA -0.626 58.526 59.018 0.223 0.000 1.593 90 C CB 0.947 28.714 27.740 0.045 0.000 2.104 90 C HN 1.010 nan 8.230 nan 0.000 0.476 91 F N -0.472 119.383 119.950 -0.158 0.000 2.711 91 F HA 0.963 5.492 4.527 0.003 0.000 0.313 91 F C -0.201 175.425 175.800 -0.289 0.000 1.141 91 F CA -0.413 57.358 58.000 -0.382 0.000 0.941 91 F CB 1.307 39.935 39.000 -0.619 0.000 1.349 91 F HN 0.982 nan 8.300 nan 0.000 0.464 92 G N -0.467 108.259 108.800 -0.125 0.000 2.411 92 G HA2 0.466 4.427 3.960 0.002 0.000 0.295 92 G HA3 0.466 4.427 3.960 0.002 0.000 0.295 92 G C -2.412 172.404 174.900 -0.140 0.000 1.542 92 G CA -0.831 44.151 45.100 -0.197 0.000 0.814 92 G HN 0.942 nan 8.290 nan 0.000 0.557 93 C N 0.088 119.325 119.300 -0.105 0.000 2.391 93 C HA 1.052 5.513 4.460 0.002 0.000 0.339 93 C C 1.110 176.007 174.990 -0.155 0.000 1.205 93 C CA 0.883 59.859 59.018 -0.070 0.000 1.937 93 C CB 0.842 28.574 27.740 -0.012 0.000 2.341 93 C HN 1.371 nan 8.230 nan 0.000 0.516 94 G N 1.160 109.914 108.800 -0.078 0.000 2.793 94 G HA2 0.609 4.571 3.960 0.002 0.000 0.248 94 G HA3 0.609 4.571 3.960 0.002 0.000 0.248 94 G C -2.129 172.914 174.900 0.238 0.000 1.198 94 G CA 0.085 45.134 45.100 -0.084 0.000 0.865 94 G HN 0.570 nan 8.290 nan 0.000 0.534 95 D N -0.945 119.731 120.400 0.459 0.000 2.738 95 D HA 0.275 4.916 4.640 0.002 0.000 0.218 95 D C 1.318 177.721 176.300 0.172 0.000 1.345 95 D CA 0.269 54.455 54.000 0.310 0.000 0.943 95 D CB 1.617 42.575 40.800 0.264 0.000 1.514 95 D HN 0.415 nan 8.370 nan 0.000 0.585 96 S N 1.772 117.175 115.700 -0.495 0.000 2.462 96 S HA -0.216 4.255 4.470 0.002 0.000 0.243 96 S C 1.579 176.017 174.600 -0.270 0.000 1.003 96 S CA 1.492 59.272 58.200 -0.701 0.000 0.970 96 S CB -0.397 62.266 63.200 -0.895 0.000 0.762 96 S HN 0.435 nan 8.310 nan 0.000 0.510 97 S N -0.694 114.879 115.700 -0.212 0.000 2.603 97 S HA 0.218 4.689 4.470 0.002 0.000 0.220 97 S C 0.048 174.435 174.600 -0.356 0.000 0.967 97 S CA -0.709 57.331 58.200 -0.266 0.000 0.920 97 S CB -0.640 62.366 63.200 -0.323 0.000 0.773 97 S HN 0.552 nan 8.310 nan 0.000 0.529 98 Y N 1.479 121.725 120.300 -0.090 0.000 2.403 98 Y HA 0.409 4.961 4.550 0.002 0.000 0.323 98 Y C 1.638 177.452 175.900 -0.144 0.000 1.226 98 Y CA -0.875 57.163 58.100 -0.103 0.000 1.235 98 Y CB 0.802 39.216 38.460 -0.077 0.000 1.248 98 Y HN 0.092 nan 8.280 nan 0.000 0.489 99 E N 0.778 120.925 120.200 -0.088 0.000 2.110 99 E HA -0.181 4.170 4.350 0.002 0.000 0.193 99 E C -0.835 175.557 176.600 -0.347 0.000 0.988 99 E CA 1.208 57.401 56.400 -0.345 0.000 0.804 99 E CB 0.086 29.352 29.700 -0.724 0.000 0.745 99 E HN 0.530 nan 8.360 nan 0.000 0.458 100 Y N -0.133 120.242 120.300 0.126 0.000 2.388 100 Y HA 0.232 4.784 4.550 0.002 0.000 0.328 100 Y C -0.611 175.356 175.900 0.111 0.000 0.963 100 Y CA -1.545 56.605 58.100 0.083 0.000 1.240 100 Y CB 0.585 39.054 38.460 0.015 0.000 1.118 100 Y HN -0.044 nan 8.280 nan 0.000 0.484 101 F N 3.260 123.257 119.950 0.078 0.000 2.506 101 F HA 0.256 4.785 4.527 0.002 0.000 0.371 101 F C 0.625 176.416 175.800 -0.016 0.000 1.078 101 F CA -0.907 57.106 58.000 0.022 0.000 1.195 101 F CB -0.019 38.990 39.000 0.015 0.000 1.099 101 F HN 0.723 nan 8.300 nan 0.000 0.548 102 C N 4.860 123.839 119.300 -0.534 0.000 4.028 102 C HA -0.189 4.272 4.460 0.002 0.000 0.300 102 C C 1.981 176.775 174.990 -0.327 0.000 1.399 102 C CA 0.752 59.426 59.018 -0.572 0.000 2.051 102 C CB -2.510 24.720 27.740 -0.850 0.000 1.318 102 C HN 1.141 nan 8.230 nan 0.000 0.696 103 G N -0.327 108.372 108.800 -0.169 0.000 2.534 103 G HA2 0.170 4.131 3.960 0.002 0.000 0.217 103 G HA3 0.170 4.131 3.960 0.002 0.000 0.217 103 G C 1.522 176.318 174.900 -0.173 0.000 1.128 103 G CA 0.845 45.880 45.100 -0.109 0.000 0.784 103 G HN 1.020 nan 8.290 nan 0.000 0.542 104 A N 0.456 123.148 122.820 -0.214 0.000 1.933 104 A HA 0.031 4.352 4.320 0.002 0.000 0.218 104 A C 2.569 179.997 177.584 -0.259 0.000 1.175 104 A CA 1.724 53.606 52.037 -0.259 0.000 0.628 104 A CB -0.566 18.265 19.000 -0.282 0.000 0.814 104 A HN 0.239 nan 8.150 nan 0.000 0.444 105 V N 1.010 120.768 119.914 -0.260 0.000 2.332 105 V HA -0.281 3.840 4.120 0.002 0.000 0.248 105 V C 2.120 178.135 176.094 -0.132 0.000 1.055 105 V CA 2.326 64.496 62.300 -0.217 0.000 1.038 105 V CB -0.867 30.814 31.823 -0.236 0.000 0.651 105 V HN 0.555 nan 8.190 nan 0.000 0.450 106 D N 0.642 120.965 120.400 -0.128 0.000 2.144 106 D HA -0.099 4.542 4.640 0.002 0.000 0.200 106 D C 2.186 178.459 176.300 -0.045 0.000 0.978 106 D CA 1.620 55.579 54.000 -0.069 0.000 0.833 106 D CB -0.350 40.409 40.800 -0.068 0.000 0.961 106 D HN 0.481 nan 8.370 nan 0.000 0.470 107 A N 0.511 123.280 122.820 -0.086 0.000 1.968 107 A HA -0.028 4.293 4.320 0.002 0.000 0.217 107 A C 2.330 179.985 177.584 0.118 0.000 1.169 107 A CA 0.538 52.543 52.037 -0.053 0.000 0.638 107 A CB -0.509 18.366 19.000 -0.209 0.000 0.812 107 A HN 0.148 nan 8.150 nan 0.000 0.446 108 I N -0.643 119.972 120.570 0.075 0.000 2.286 108 I HA -0.191 3.980 4.170 0.002 0.000 0.245 108 I C 2.477 178.706 176.117 0.187 0.000 1.104 108 I CA 1.135 62.599 61.300 0.273 0.000 1.397 108 I CB -0.342 37.727 38.000 0.114 0.000 1.072 108 I HN 0.395 nan 8.210 nan 0.000 0.417 109 E N 0.616 120.873 120.200 0.094 0.000 2.038 109 E HA -0.263 4.088 4.350 0.002 0.000 0.195 109 E C 2.099 178.756 176.600 0.095 0.000 1.000 109 E CA 1.271 57.723 56.400 0.087 0.000 0.803 109 E CB -0.051 29.683 29.700 0.056 0.000 0.750 109 E HN 0.280 nan 8.360 nan 0.000 0.448 110 E N 0.801 121.052 120.200 0.086 0.000 2.097 110 E HA -0.227 4.124 4.350 0.002 0.000 0.196 110 E C 1.851 178.511 176.600 0.100 0.000 1.000 110 E CA 1.360 57.809 56.400 0.081 0.000 0.804 110 E CB -0.149 29.592 29.700 0.067 0.000 0.740 110 E HN 0.103 nan 8.360 nan 0.000 0.454 111 K N -0.104 120.389 120.400 0.154 0.000 2.103 111 K HA -0.000 4.321 4.320 0.002 0.000 0.204 111 K C 2.146 178.799 176.600 0.089 0.000 1.052 111 K CA 0.687 57.046 56.287 0.120 0.000 0.945 111 K CB -0.154 32.420 32.500 0.123 0.000 0.722 111 K HN 0.074 nan 8.250 nan 0.000 0.443 112 L N 0.921 122.216 121.223 0.120 0.000 2.093 112 L HA -0.128 4.213 4.340 0.002 0.000 0.208 112 L C 2.605 179.526 176.870 0.084 0.000 1.085 112 L CA 1.272 56.179 54.840 0.111 0.000 0.755 112 L CB -0.284 41.856 42.059 0.136 0.000 0.904 112 L HN 0.234 nan 8.230 nan 0.000 0.435 113 K N 0.014 120.459 120.400 0.074 0.000 2.057 113 K HA -0.168 4.153 4.320 0.002 0.000 0.206 113 K C 1.938 178.566 176.600 0.047 0.000 1.050 113 K CA 1.311 57.634 56.287 0.059 0.000 0.935 113 K CB 0.070 32.603 32.500 0.055 0.000 0.715 113 K HN 0.256 nan 8.250 nan 0.000 0.439 114 N N 1.031 119.757 118.700 0.045 0.000 2.149 114 N HA -0.161 4.580 4.740 0.002 0.000 0.188 114 N C 1.573 177.099 175.510 0.027 0.000 1.019 114 N CA 1.058 54.126 53.050 0.031 0.000 0.857 114 N CB -0.189 38.313 38.487 0.025 0.000 0.997 114 N HN 0.214 nan 8.380 nan 0.000 0.426 115 L N -0.193 121.049 121.223 0.031 0.000 2.622 115 L HA 0.047 4.388 4.340 0.002 0.000 0.233 115 L C 1.360 178.253 176.870 0.038 0.000 1.156 115 L CA 0.501 55.358 54.840 0.029 0.000 0.866 115 L CB -0.502 41.574 42.059 0.030 0.000 0.980 115 L HN 0.265 nan 8.230 nan 0.000 0.448 116 G N -0.570 108.255 108.800 0.041 0.000 2.176 116 G HA2 -0.288 3.673 3.960 0.002 0.000 0.253 116 G HA3 -0.288 3.673 3.960 0.002 0.000 0.253 116 G C 0.503 175.435 174.900 0.053 0.000 0.979 116 G CA -0.033 45.092 45.100 0.041 0.000 0.641 116 G HN 0.547 nan 8.290 nan 0.000 0.530 117 A N -0.049 122.812 122.820 0.067 0.000 2.555 117 A HA 0.456 4.777 4.320 0.002 0.000 0.233 117 A C 0.552 178.172 177.584 0.060 0.000 1.060 117 A CA 1.182 53.265 52.037 0.077 0.000 0.759 117 A CB 0.222 19.281 19.000 0.098 0.000 0.995 117 A HN 0.768 nan 8.150 nan 0.000 0.506 118 E N 1.465 121.699 120.200 0.056 0.000 2.035 118 E HA 0.381 4.732 4.350 0.002 0.000 0.271 118 E C -1.213 175.411 176.600 0.041 0.000 0.953 118 E CA -0.668 55.758 56.400 0.043 0.000 0.777 118 E CB 0.253 29.974 29.700 0.036 0.000 1.104 118 E HN 0.456 nan 8.360 nan 0.000 0.408 119 I N 6.035 126.631 120.570 0.045 0.000 2.406 119 I HA -0.060 4.111 4.170 0.002 0.000 0.293 119 I C 1.258 177.393 176.117 0.030 0.000 1.101 119 I CA 0.125 61.454 61.300 0.048 0.000 1.334 119 I CB 0.890 38.929 38.000 0.064 0.000 1.421 119 I HN 0.475 nan 8.210 nan 0.000 0.513 120 V N 2.897 122.815 119.914 0.006 0.000 3.129 120 V HA 0.119 4.240 4.120 0.002 0.000 0.259 120 V C 0.641 176.711 176.094 -0.039 0.000 1.116 120 V CA 0.506 62.793 62.300 -0.022 0.000 1.127 120 V CB -0.725 31.065 31.823 -0.054 0.000 0.742 120 V HN 0.736 nan 8.190 nan 0.000 0.474 121 Q N -0.007 119.779 119.800 -0.023 0.000 2.340 121 Q HA 0.373 4.714 4.340 0.002 0.000 0.276 121 Q C -1.339 174.746 176.000 0.141 0.000 1.048 121 Q CA -0.538 55.262 55.803 -0.005 0.000 0.832 121 Q CB 1.981 30.586 28.738 -0.221 0.000 1.373 121 Q HN 0.352 nan 8.270 nan 0.000 0.409 122 D N 1.257 121.755 120.400 0.164 0.000 2.443 122 D HA 0.190 4.831 4.640 0.002 0.000 0.234 122 D C 0.124 176.636 176.300 0.353 0.000 1.172 122 D CA 0.875 54.989 54.000 0.190 0.000 0.878 122 D CB 0.585 41.479 40.800 0.156 0.000 1.204 122 D HN 0.671 nan 8.370 nan 0.000 0.453 123 G N 0.761 109.695 108.800 0.223 0.000 2.432 123 G HA2 0.238 4.199 3.960 0.002 0.000 0.239 123 G HA3 0.238 4.199 3.960 0.002 0.000 0.239 123 G C -0.196 174.697 174.900 -0.011 0.000 1.291 123 G CA -0.461 44.738 45.100 0.165 0.000 0.863 123 G HN 0.369 nan 8.290 nan 0.000 0.560 124 L N 2.320 123.284 121.223 -0.432 0.000 2.325 124 L HA 0.391 4.732 4.340 0.002 0.000 0.284 124 L C 0.540 177.176 176.870 -0.390 0.000 1.089 124 L CA -0.197 54.180 54.840 -0.771 0.000 0.836 124 L CB 0.044 41.122 42.059 -1.635 0.000 1.184 124 L HN 0.482 nan 8.230 nan 0.000 0.444 125 R N 6.177 126.525 120.500 -0.253 0.000 2.288 125 R HA 0.518 4.859 4.340 0.002 0.000 0.326 125 R C -0.911 175.355 176.300 -0.056 0.000 0.959 125 R CA -0.489 55.438 56.100 -0.287 0.000 0.834 125 R CB 1.124 31.166 30.300 -0.430 0.000 1.157 125 R HN 0.592 nan 8.270 nan 0.000 0.470 126 I N 2.176 122.715 120.570 -0.051 0.000 2.315 126 I HA 0.098 4.269 4.170 0.002 0.000 0.291 126 I C -0.138 176.145 176.117 0.277 0.000 1.006 126 I CA -0.537 60.819 61.300 0.093 0.000 1.265 126 I CB 1.305 39.318 38.000 0.021 0.000 1.387 126 I HN 0.437 nan 8.210 nan 0.000 0.475 127 D N 5.909 126.512 120.400 0.337 0.000 2.347 127 D HA 0.545 5.186 4.640 0.002 0.000 0.235 127 D C 0.460 176.800 176.300 0.067 0.000 1.149 127 D CA 0.795 54.924 54.000 0.214 0.000 0.850 127 D CB 0.851 41.580 40.800 -0.117 0.000 1.061 127 D HN 0.796 nan 8.370 nan 0.000 0.487 128 G N 3.968 112.805 108.800 0.062 0.000 2.527 128 G HA2 -0.197 3.764 3.960 0.002 0.000 0.227 128 G HA3 -0.197 3.764 3.960 0.002 0.000 0.227 128 G C -0.475 174.429 174.900 0.007 0.000 1.291 128 G CA -0.344 44.763 45.100 0.013 0.000 0.904 128 G HN 0.618 nan 8.290 nan 0.000 0.577 129 D N 2.116 122.506 120.400 -0.017 0.000 2.358 129 D HA 0.350 4.991 4.640 0.002 0.000 0.258 129 D C -0.294 175.981 176.300 -0.041 0.000 1.223 129 D CA -1.080 52.895 54.000 -0.042 0.000 0.886 129 D CB 1.362 42.123 40.800 -0.066 0.000 1.120 129 D HN 0.059 nan 8.370 nan 0.000 0.482 130 P HA -0.159 nan 4.420 nan 0.000 0.216 130 P C 1.178 178.500 177.300 0.037 0.000 1.150 130 P CA 1.001 64.129 63.100 0.047 0.000 0.843 130 P CB 0.304 32.104 31.700 0.167 0.000 0.787 131 R N -0.235 120.134 120.500 -0.217 0.000 2.152 131 R HA -0.003 4.338 4.340 0.002 0.000 0.232 131 R C 2.248 178.519 176.300 -0.049 0.000 1.117 131 R CA 1.333 57.304 56.100 -0.215 0.000 0.981 131 R CB -0.732 29.338 30.300 -0.382 0.000 0.870 131 R HN 0.165 nan 8.270 nan 0.000 0.451 132 A N 0.060 122.854 122.820 -0.043 0.000 2.208 132 A HA 0.206 4.527 4.320 0.002 0.000 0.209 132 A C 1.543 179.133 177.584 0.010 0.000 1.161 132 A CA 0.969 52.997 52.037 -0.014 0.000 0.782 132 A CB 0.220 19.207 19.000 -0.022 0.000 0.816 132 A HN 0.297 nan 8.150 nan 0.000 0.477 133 A N -0.472 122.366 122.820 0.030 0.000 2.589 133 A HA 0.319 4.640 4.320 0.002 0.000 0.283 133 A C 1.602 179.216 177.584 0.050 0.000 1.187 133 A CA 0.387 52.443 52.037 0.031 0.000 0.957 133 A CB -0.389 18.628 19.000 0.029 0.000 1.175 133 A HN 0.483 nan 8.150 nan 0.000 0.532 134 R N 0.606 121.152 120.500 0.077 0.000 2.133 134 R HA -0.241 4.100 4.340 0.002 0.000 0.247 134 R C 0.778 177.107 176.300 0.048 0.000 1.151 134 R CA 2.411 58.569 56.100 0.096 0.000 0.971 134 R CB -0.325 30.050 30.300 0.125 0.000 0.866 134 R HN 0.349 nan 8.270 nan 0.000 0.447 135 D N 0.876 121.299 120.400 0.038 0.000 2.078 135 D HA -0.140 4.501 4.640 0.002 0.000 0.193 135 D C 1.501 177.821 176.300 0.033 0.000 0.990 135 D CA 1.519 55.536 54.000 0.028 0.000 0.827 135 D CB -0.544 40.268 40.800 0.020 0.000 0.975 135 D HN 0.297 nan 8.370 nan 0.000 0.451 136 D N 0.191 120.612 120.400 0.034 0.000 2.228 136 D HA -0.126 4.515 4.640 0.002 0.000 0.203 136 D C 2.222 178.564 176.300 0.070 0.000 0.988 136 D CA 0.433 54.462 54.000 0.048 0.000 0.864 136 D CB -0.105 40.715 40.800 0.033 0.000 0.928 136 D HN 0.318 nan 8.370 nan 0.000 0.469 137 I N 0.208 120.799 120.570 0.034 0.000 2.141 137 I HA -0.215 3.956 4.170 0.002 0.000 0.236 137 I C 2.513 178.667 176.117 0.062 0.000 1.071 137 I CA 0.514 61.816 61.300 0.003 0.000 1.345 137 I CB -0.338 37.630 38.000 -0.053 0.000 1.066 137 I HN -0.141 nan 8.210 nan 0.000 0.406 138 V N 1.321 121.253 119.914 0.030 0.000 2.278 138 V HA -0.307 3.814 4.120 0.002 0.000 0.251 138 V C 2.528 178.672 176.094 0.084 0.000 1.062 138 V CA 2.411 64.736 62.300 0.041 0.000 1.038 138 V CB -1.463 30.373 31.823 0.023 0.000 0.646 138 V HN 0.649 nan 8.190 nan 0.000 0.447 139 G N -2.121 106.728 108.800 0.082 0.000 2.432 139 G HA2 -0.315 3.646 3.960 0.002 0.000 0.219 139 G HA3 -0.315 3.646 3.960 0.002 0.000 0.219 139 G C 1.334 176.317 174.900 0.139 0.000 1.135 139 G CA 0.656 45.799 45.100 0.073 0.000 0.767 139 G HN 0.656 nan 8.290 nan 0.000 0.550 140 W N 1.600 122.888 121.300 -0.021 0.000 2.388 140 W HA 0.154 4.815 4.660 0.002 0.000 0.294 140 W C 2.657 179.159 176.519 -0.028 0.000 1.212 140 W CA 1.781 59.115 57.345 -0.019 0.000 1.271 140 W CB -0.039 29.399 29.460 -0.038 0.000 1.126 140 W HN 0.223 nan 8.180 nan 0.000 0.535 141 A N -0.675 122.248 122.820 0.171 0.000 1.873 141 A HA -0.266 4.055 4.320 0.002 0.000 0.215 141 A C 1.826 179.328 177.584 -0.138 0.000 1.186 141 A CA 2.018 54.016 52.037 -0.065 0.000 0.616 141 A CB -1.599 17.381 19.000 -0.033 0.000 0.823 141 A HN 0.662 nan 8.150 nan 0.000 0.442 142 H N -0.186 118.814 119.070 -0.117 0.000 2.319 142 H HA -0.190 4.367 4.556 0.002 0.000 0.297 142 H C 1.469 176.714 175.328 -0.138 0.000 1.097 142 H CA 1.923 57.909 56.048 -0.103 0.000 1.285 142 H CB -0.075 29.657 29.762 -0.051 0.000 1.368 142 H HN 0.385 nan 8.280 nan 0.000 0.495 143 D N 0.259 120.783 120.400 0.207 0.000 2.178 143 D HA -0.156 4.485 4.640 0.002 0.000 0.201 143 D C 2.438 178.639 176.300 -0.164 0.000 0.980 143 D CA 1.366 55.414 54.000 0.080 0.000 0.842 143 D CB -0.462 40.308 40.800 -0.050 0.000 0.948 143 D HN 0.470 nan 8.370 nan 0.000 0.472 144 V N 0.279 119.950 119.914 -0.405 0.000 2.515 144 V HA -0.149 3.972 4.120 0.002 0.000 0.250 144 V C 2.039 177.974 176.094 -0.266 0.000 1.058 144 V CA 1.187 63.217 62.300 -0.451 0.000 1.064 144 V CB -0.341 31.041 31.823 -0.735 0.000 0.675 144 V HN 0.010 nan 8.190 nan 0.000 0.461 145 R N 0.678 121.023 120.500 -0.258 0.000 2.127 145 R HA -0.062 4.279 4.340 0.002 0.000 0.238 145 R C 2.402 178.651 176.300 -0.085 0.000 1.134 145 R CA 1.499 57.506 56.100 -0.155 0.000 0.975 145 R CB -0.835 29.346 30.300 -0.198 0.000 0.865 145 R HN 0.673 nan 8.270 nan 0.000 0.447 146 G N 0.584 109.324 108.800 -0.100 0.000 2.396 146 G HA2 -0.166 3.795 3.960 0.002 0.000 0.214 146 G HA3 -0.166 3.795 3.960 0.002 0.000 0.214 146 G C 1.466 176.343 174.900 -0.039 0.000 1.166 146 G CA 0.487 45.558 45.100 -0.049 0.000 0.793 146 G HN 0.366 nan 8.290 nan 0.000 0.533 147 A N -0.077 122.707 122.820 -0.061 0.000 2.245 147 A HA 0.128 4.449 4.320 0.002 0.000 0.217 147 A C 1.161 178.727 177.584 -0.029 0.000 1.171 147 A CA 0.558 52.567 52.037 -0.048 0.000 0.688 147 A CB -0.315 18.638 19.000 -0.079 0.000 0.781 147 A HN 0.254 nan 8.150 nan 0.000 0.479 148 I N 0.000 120.556 120.570 -0.023 0.000 2.984 148 I HA 0.000 4.171 4.170 0.002 0.000 0.288 148 I CA 0.000 61.301 61.300 0.002 0.000 1.566 148 I CB 0.000 38.022 38.000 0.037 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494