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 1sv6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKHTLEQLA ADLRRAAEQG EAIAPLRDLI GIDNAEAAYA IQHINVQHDV DATA SEQUENCE AQGRRVVGRK VGLTHPKVQQ QLGVDQPDFG TLFADMCYGD NEIIPFSRVL DATA SEQUENCE QPRIEAEIAL VLNRDLPATD ITFDELYNAI EWVLPALEVV GSRIRDWSIQ DATA SEQUENCE FVDTVADNAS CGVYVIGGPA QRPAGLDLKN CAMKMTRNNE EVSSGRGSEC DATA SEQUENCE LGHPLNAAVW LARKMASLGE PLRTGDIILT GALGPMVAVN AGDRFEAHIE DATA SEQUENCE GIGSVAATFS S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -0.883 113.661 114.554 -0.018 0.000 2.688 2 T HA 0.624 4.975 4.350 0.000 0.000 0.249 2 T C 0.322 174.979 174.700 -0.071 0.000 0.944 2 T CA -0.134 61.943 62.100 -0.038 0.000 1.058 2 T CB 1.320 70.171 68.868 -0.028 0.000 1.673 2 T HN 0.657 nan 8.240 nan 0.000 0.565 3 K N -0.361 119.950 120.400 -0.147 0.000 2.118 3 K HA 0.276 4.596 4.320 0.000 0.000 0.214 3 K C 2.277 178.754 176.600 -0.205 0.000 1.023 3 K CA 0.920 57.062 56.287 -0.241 0.000 0.948 3 K CB -0.999 31.228 32.500 -0.454 0.000 0.851 3 K HN 0.644 nan 8.250 nan 0.000 0.455 4 H N 0.964 120.040 119.070 0.009 0.000 2.539 4 H HA -0.083 4.474 4.556 0.000 0.000 0.292 4 H C 1.462 176.792 175.328 0.004 0.000 1.069 4 H CA 1.374 57.427 56.048 0.008 0.000 1.244 4 H CB -0.701 29.064 29.762 0.005 0.000 1.365 4 H HN 0.289 nan 8.280 nan 0.000 0.575 5 T N 1.749 116.341 114.554 0.063 0.000 2.624 5 T HA -0.188 4.162 4.350 0.000 0.000 0.266 5 T C 2.192 176.913 174.700 0.035 0.000 1.050 5 T CA 1.405 63.528 62.100 0.039 0.000 1.163 5 T CB -0.146 68.730 68.868 0.012 0.000 0.861 5 T HN 0.143 nan 8.240 nan 0.000 0.443 6 L N 1.516 122.759 121.223 0.032 0.000 1.961 6 L HA -0.064 4.276 4.340 0.000 0.000 0.209 6 L C 2.888 179.779 176.870 0.035 0.000 1.075 6 L CA 1.852 56.709 54.840 0.029 0.000 0.749 6 L CB -1.759 40.321 42.059 0.035 0.000 0.890 6 L HN 0.467 nan 8.230 nan 0.000 0.433 7 E N 0.330 120.565 120.200 0.058 0.000 2.187 7 E HA -0.291 4.059 4.350 0.000 0.000 0.199 7 E C 1.876 178.493 176.600 0.028 0.000 1.004 7 E CA 1.540 57.973 56.400 0.055 0.000 0.813 7 E CB -0.607 29.148 29.700 0.092 0.000 0.736 7 E HN 0.618 nan 8.360 nan 0.000 0.468 8 Q N 0.178 120.002 119.800 0.040 0.000 2.123 8 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 8 Q C 2.588 178.582 176.000 -0.010 0.000 0.966 8 Q CA 0.913 56.725 55.803 0.016 0.000 0.845 8 Q CB 0.011 28.772 28.738 0.038 0.000 0.907 8 Q HN 0.310 nan 8.270 nan 0.000 0.439 9 L N -0.131 121.087 121.223 -0.008 0.000 2.109 9 L HA -0.088 4.252 4.340 0.000 0.000 0.207 9 L C 2.457 179.301 176.870 -0.044 0.000 1.086 9 L CA 0.740 55.565 54.840 -0.026 0.000 0.760 9 L CB -0.493 41.552 42.059 -0.023 0.000 0.910 9 L HN 0.188 nan 8.230 nan 0.000 0.437 10 A N 0.232 123.029 122.820 -0.038 0.000 1.933 10 A HA -0.183 4.137 4.320 0.000 0.000 0.218 10 A C 2.522 180.050 177.584 -0.094 0.000 1.175 10 A CA 1.747 53.750 52.037 -0.057 0.000 0.628 10 A CB -0.623 18.357 19.000 -0.034 0.000 0.814 10 A HN 0.398 nan 8.150 nan 0.000 0.444 11 A N -0.043 122.723 122.820 -0.090 0.000 1.930 11 A HA -0.165 4.155 4.320 0.000 0.000 0.217 11 A C 1.778 179.303 177.584 -0.099 0.000 1.175 11 A CA 1.789 53.755 52.037 -0.118 0.000 0.627 11 A CB -0.536 18.413 19.000 -0.085 0.000 0.815 11 A HN 0.466 nan 8.150 nan 0.000 0.443 12 D N 0.101 120.457 120.400 -0.073 0.000 2.104 12 D HA -0.139 4.501 4.640 0.000 0.000 0.194 12 D C 1.892 178.145 176.300 -0.078 0.000 0.994 12 D CA 0.943 54.904 54.000 -0.066 0.000 0.830 12 D CB -0.295 40.472 40.800 -0.055 0.000 0.959 12 D HN 0.219 nan 8.370 nan 0.000 0.452 13 L N 1.001 122.172 121.223 -0.086 0.000 2.042 13 L HA -0.127 4.213 4.340 0.000 0.000 0.210 13 L C 2.447 179.260 176.870 -0.096 0.000 1.076 13 L CA 1.328 56.112 54.840 -0.094 0.000 0.749 13 L CB -0.943 41.059 42.059 -0.096 0.000 0.893 13 L HN 0.073 nan 8.230 nan 0.000 0.432 14 R N -0.562 119.870 120.500 -0.113 0.000 2.082 14 R HA -0.206 4.135 4.340 0.000 0.000 0.234 14 R C 2.313 178.556 176.300 -0.095 0.000 1.136 14 R CA 1.697 57.720 56.100 -0.127 0.000 0.935 14 R CB -0.390 29.782 30.300 -0.213 0.000 0.842 14 R HN 0.286 nan 8.270 nan 0.000 0.430 15 R N 0.571 121.018 120.500 -0.088 0.000 2.105 15 R HA -0.141 4.199 4.340 0.000 0.000 0.239 15 R C 2.161 178.426 176.300 -0.058 0.000 1.135 15 R CA 1.556 57.618 56.100 -0.065 0.000 0.967 15 R CB -0.265 30.000 30.300 -0.057 0.000 0.861 15 R HN 0.248 nan 8.270 nan 0.000 0.442 16 A N 0.743 123.523 122.820 -0.066 0.000 1.908 16 A HA -0.166 4.154 4.320 0.000 0.000 0.218 16 A C 2.364 179.909 177.584 -0.065 0.000 1.181 16 A CA 1.911 53.908 52.037 -0.067 0.000 0.627 16 A CB -0.822 18.130 19.000 -0.081 0.000 0.818 16 A HN 0.569 nan 8.150 nan 0.000 0.445 17 A N -0.268 122.511 122.820 -0.068 0.000 1.873 17 A HA -0.134 4.186 4.320 0.000 0.000 0.215 17 A C 1.908 179.465 177.584 -0.045 0.000 1.186 17 A CA 1.534 53.535 52.037 -0.059 0.000 0.616 17 A CB -0.600 18.367 19.000 -0.056 0.000 0.823 17 A HN 0.628 nan 8.150 nan 0.000 0.442 18 E N -0.314 119.859 120.200 -0.044 0.000 2.058 18 E HA -0.250 4.100 4.350 0.000 0.000 0.194 18 E C 2.022 178.606 176.600 -0.027 0.000 0.997 18 E CA 1.544 57.925 56.400 -0.032 0.000 0.801 18 E CB -0.207 29.474 29.700 -0.032 0.000 0.746 18 E HN 0.716 nan 8.360 nan 0.000 0.450 19 Q N -0.602 119.180 119.800 -0.030 0.000 2.403 19 Q HA 0.077 4.417 4.340 0.000 0.000 0.203 19 Q C 0.624 176.609 176.000 -0.025 0.000 0.932 19 Q CA 0.298 56.087 55.803 -0.024 0.000 0.945 19 Q CB 0.780 29.503 28.738 -0.025 0.000 1.045 19 Q HN 0.389 nan 8.270 nan 0.000 0.511 20 G N 2.055 110.835 108.800 -0.034 0.000 2.323 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 20 G C -0.549 174.329 174.900 -0.036 0.000 1.040 20 G CA 0.358 45.435 45.100 -0.038 0.000 0.942 20 G HN 0.366 nan 8.290 nan 0.000 0.506 21 E N -0.089 120.086 120.200 -0.042 0.000 2.279 21 E HA 0.559 4.909 4.350 0.000 0.000 0.252 21 E C 0.522 177.091 176.600 -0.052 0.000 0.894 21 E CA -0.308 56.070 56.400 -0.038 0.000 0.785 21 E CB 1.447 31.130 29.700 -0.029 0.000 1.237 21 E HN 0.649 nan 8.360 nan 0.000 0.418 22 A N 3.959 126.744 122.820 -0.058 0.000 2.507 22 A HA 0.359 4.679 4.320 0.000 0.000 0.235 22 A C 0.395 177.942 177.584 -0.061 0.000 1.070 22 A CA 0.049 52.040 52.037 -0.076 0.000 0.768 22 A CB -0.003 18.948 19.000 -0.081 0.000 1.011 22 A HN 0.695 nan 8.150 nan 0.000 0.502 23 I N -1.759 118.768 120.570 -0.072 0.000 3.170 23 I HA 0.830 5.000 4.170 0.000 0.000 0.312 23 I C 0.322 176.405 176.117 -0.057 0.000 1.085 23 I CA -1.253 60.013 61.300 -0.057 0.000 0.999 23 I CB 1.827 39.792 38.000 -0.058 0.000 1.233 23 I HN 0.695 nan 8.210 nan 0.000 0.467 24 A N 2.495 125.289 122.820 -0.043 0.000 2.386 24 A HA 0.536 4.857 4.320 0.000 0.000 0.248 24 A C -2.250 175.306 177.584 -0.046 0.000 1.082 24 A CA -1.161 50.853 52.037 -0.037 0.000 0.789 24 A CB -0.869 18.117 19.000 -0.025 0.000 1.025 24 A HN 0.665 nan 8.150 nan 0.000 0.490 25 P HA -0.010 nan 4.420 nan 0.000 0.266 25 P C 0.359 177.635 177.300 -0.040 0.000 1.193 25 P CA -0.123 62.950 63.100 -0.045 0.000 0.770 25 P CB 0.417 32.100 31.700 -0.029 0.000 0.836 26 L N 2.842 124.036 121.223 -0.049 0.000 2.307 26 L HA -0.029 4.311 4.340 0.000 0.000 0.211 26 L C 2.769 179.623 176.870 -0.026 0.000 1.099 26 L CA 1.277 56.092 54.840 -0.041 0.000 0.816 26 L CB -1.511 40.514 42.059 -0.057 0.000 0.952 26 L HN 0.531 nan 8.230 nan 0.000 0.455 27 R N 0.466 120.953 120.500 -0.023 0.000 2.190 27 R HA -0.261 4.079 4.340 0.000 0.000 0.255 27 R C 1.365 177.667 176.300 0.003 0.000 1.143 27 R CA 2.250 58.348 56.100 -0.004 0.000 0.965 27 R CB -0.887 29.417 30.300 0.006 0.000 0.889 27 R HN 0.314 nan 8.270 nan 0.000 0.448 28 D N 0.530 120.929 120.400 -0.001 0.000 2.183 28 D HA -0.044 4.596 4.640 0.000 0.000 0.203 28 D C 1.748 178.048 176.300 0.001 0.000 0.969 28 D CA 1.025 55.026 54.000 0.002 0.000 0.842 28 D CB 0.044 40.844 40.800 0.000 0.000 0.957 28 D HN 0.260 nan 8.370 nan 0.000 0.484 29 L N 0.384 121.606 121.223 -0.003 0.000 2.558 29 L HA 0.096 4.436 4.340 0.000 0.000 0.225 29 L C 2.078 178.948 176.870 0.000 0.000 1.128 29 L CA 0.610 55.449 54.840 -0.002 0.000 0.868 29 L CB -0.203 41.852 42.059 -0.006 0.000 1.006 29 L HN 0.135 nan 8.230 nan 0.000 0.454 30 I N -5.181 115.390 120.570 0.002 0.000 4.864 30 I HA 0.634 4.804 4.170 0.000 0.000 0.337 30 I C 0.554 176.681 176.117 0.016 0.000 1.283 30 I CA -0.006 61.299 61.300 0.007 0.000 1.350 30 I CB 0.852 38.854 38.000 0.003 0.000 1.412 30 I HN 0.027 nan 8.210 nan 0.000 0.487 31 G N 2.999 111.809 108.800 0.017 0.000 3.448 31 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 31 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 31 G C -0.111 174.811 174.900 0.038 0.000 1.151 31 G CA -0.121 44.995 45.100 0.025 0.000 1.023 31 G HN 0.276 nan 8.290 nan 0.000 0.499 32 I N 1.061 121.654 120.570 0.038 0.000 2.597 32 I HA -0.134 4.036 4.170 0.000 0.000 0.262 32 I C 2.067 178.230 176.117 0.077 0.000 1.194 32 I CA 2.606 63.939 61.300 0.055 0.000 1.437 32 I CB 0.008 38.034 38.000 0.044 0.000 1.096 32 I HN 0.683 nan 8.210 nan 0.000 0.451 33 D N -1.196 119.241 120.400 0.062 0.000 2.366 33 D HA -0.098 4.543 4.640 0.000 0.000 0.205 33 D C 0.868 177.220 176.300 0.087 0.000 1.022 33 D CA -0.010 54.028 54.000 0.064 0.000 0.868 33 D CB -0.854 39.970 40.800 0.040 0.000 0.953 33 D HN 0.284 nan 8.370 nan 0.000 0.514 34 N N 1.118 119.867 118.700 0.082 0.000 3.127 34 N HA 0.128 4.868 4.740 0.000 0.000 0.317 34 N C 1.068 176.650 175.510 0.121 0.000 1.242 34 N CA 0.143 53.245 53.050 0.085 0.000 1.203 34 N CB 0.291 38.810 38.487 0.055 0.000 1.462 34 N HN 0.207 nan 8.380 nan 0.000 0.546 35 A N 1.170 124.106 122.820 0.192 0.000 1.908 35 A HA -0.211 4.110 4.320 0.000 0.000 0.218 35 A C 2.011 179.748 177.584 0.254 0.000 1.181 35 A CA 1.687 53.902 52.037 0.297 0.000 0.627 35 A CB -0.519 18.758 19.000 0.460 0.000 0.818 35 A HN 0.693 nan 8.150 nan 0.000 0.445 36 E N -0.063 120.263 120.200 0.210 0.000 2.130 36 E HA -0.194 4.156 4.350 0.000 0.000 0.196 36 E C 1.964 178.647 176.600 0.138 0.000 0.998 36 E CA 1.515 58.022 56.400 0.178 0.000 0.806 36 E CB -0.300 29.467 29.700 0.112 0.000 0.738 36 E HN 0.555 nan 8.360 nan 0.000 0.459 37 A N 0.910 123.784 122.820 0.091 0.000 1.897 37 A HA 0.082 4.403 4.320 0.000 0.000 0.215 37 A C 2.427 180.026 177.584 0.025 0.000 1.181 37 A CA 1.420 53.489 52.037 0.054 0.000 0.620 37 A CB -0.778 18.242 19.000 0.033 0.000 0.821 37 A HN 0.431 nan 8.150 nan 0.000 0.443 38 A N -0.996 121.815 122.820 -0.016 0.000 1.873 38 A HA -0.192 4.128 4.320 0.000 0.000 0.218 38 A C 2.107 179.580 177.584 -0.185 0.000 1.193 38 A CA 1.753 53.700 52.037 -0.150 0.000 0.629 38 A CB -1.009 17.826 19.000 -0.275 0.000 0.826 38 A HN 0.612 nan 8.150 nan 0.000 0.447 39 Y N -0.301 119.966 120.300 -0.055 0.000 2.274 39 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 39 Y C 2.867 178.777 175.900 0.017 0.000 1.145 39 Y CA 0.850 58.917 58.100 -0.056 0.000 1.203 39 Y CB -0.197 38.257 38.460 -0.010 0.000 0.984 39 Y HN 0.374 nan 8.280 nan 0.000 0.533 40 A N 0.203 123.121 122.820 0.164 0.000 1.902 40 A HA -0.167 4.153 4.320 0.000 0.000 0.217 40 A C 2.168 179.831 177.584 0.131 0.000 1.181 40 A CA 1.606 53.724 52.037 0.135 0.000 0.623 40 A CB -0.911 18.141 19.000 0.087 0.000 0.818 40 A HN 0.487 nan 8.150 nan 0.000 0.443 41 I N -0.627 119.978 120.570 0.059 0.000 2.179 41 I HA -0.306 3.864 4.170 0.000 0.000 0.242 41 I C 2.836 178.969 176.117 0.028 0.000 1.088 41 I CA 1.852 63.167 61.300 0.024 0.000 1.357 41 I CB -0.410 37.571 38.000 -0.032 0.000 1.051 41 I HN 0.557 nan 8.210 nan 0.000 0.409 42 Q N 0.436 120.238 119.800 0.004 0.000 2.096 42 Q HA -0.315 4.025 4.340 0.000 0.000 0.204 42 Q C 2.230 178.292 176.000 0.104 0.000 0.982 42 Q CA 2.037 57.844 55.803 0.007 0.000 0.850 42 Q CB -0.179 28.514 28.738 -0.074 0.000 0.901 42 Q HN 0.548 nan 8.270 nan 0.000 0.422 43 H N 0.081 119.202 119.070 0.085 0.000 2.353 43 H HA -0.111 4.445 4.556 0.000 0.000 0.300 43 H C 1.831 177.224 175.328 0.108 0.000 1.090 43 H CA 1.965 58.084 56.048 0.119 0.000 1.327 43 H CB -0.009 29.828 29.762 0.126 0.000 1.383 43 H HN 0.277 nan 8.280 nan 0.000 0.508 44 I N 0.844 121.502 120.570 0.148 0.000 2.194 44 I HA -0.286 3.884 4.170 0.000 0.000 0.246 44 I C 1.674 177.826 176.117 0.059 0.000 1.093 44 I CA 1.239 62.597 61.300 0.096 0.000 1.355 44 I CB -1.025 37.027 38.000 0.086 0.000 1.046 44 I HN 0.431 nan 8.210 nan 0.000 0.413 45 N N 0.522 119.250 118.700 0.047 0.000 2.300 45 N HA -0.062 4.678 4.740 0.000 0.000 0.179 45 N C 2.072 177.659 175.510 0.130 0.000 1.016 45 N CA 0.766 53.851 53.050 0.058 0.000 0.876 45 N CB -0.237 38.262 38.487 0.021 0.000 0.979 45 N HN 0.171 nan 8.380 nan 0.000 0.432 46 V N 1.420 121.406 119.914 0.120 0.000 2.261 46 V HA -0.223 3.897 4.120 0.000 0.000 0.246 46 V C 2.447 178.614 176.094 0.122 0.000 1.047 46 V CA 1.530 63.968 62.300 0.230 0.000 1.015 46 V CB -0.542 31.343 31.823 0.103 0.000 0.642 46 V HN 0.171 nan 8.190 nan 0.000 0.446 47 Q N -0.457 119.313 119.800 -0.051 0.000 2.096 47 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 47 Q C 2.284 178.302 176.000 0.031 0.000 0.993 47 Q CA 2.251 58.028 55.803 -0.045 0.000 0.862 47 Q CB -0.678 28.010 28.738 -0.083 0.000 0.915 47 Q HN 0.785 nan 8.270 nan 0.000 0.416 48 H N -0.183 118.873 119.070 -0.023 0.000 2.319 48 H HA -0.135 4.422 4.556 0.000 0.000 0.299 48 H C 1.116 176.415 175.328 -0.048 0.000 1.092 48 H CA 1.944 57.977 56.048 -0.026 0.000 1.302 48 H CB 0.149 29.896 29.762 -0.024 0.000 1.373 48 H HN 0.253 nan 8.280 nan 0.000 0.497 49 D N 0.118 120.570 120.400 0.086 0.000 2.097 49 D HA -0.117 4.523 4.640 0.000 0.000 0.195 49 D C 2.594 178.814 176.300 -0.134 0.000 0.989 49 D CA 1.071 55.015 54.000 -0.093 0.000 0.827 49 D CB -0.324 40.294 40.800 -0.303 0.000 0.966 49 D HN 0.195 nan 8.370 nan 0.000 0.456 50 V N 1.207 121.116 119.914 -0.007 0.000 2.332 50 V HA -0.253 3.867 4.120 0.000 0.000 0.248 50 V C 2.416 178.487 176.094 -0.039 0.000 1.055 50 V CA 1.808 64.124 62.300 0.028 0.000 1.038 50 V CB -0.821 31.053 31.823 0.084 0.000 0.651 50 V HN 0.218 nan 8.190 nan 0.000 0.450 51 A N -1.133 121.641 122.820 -0.076 0.000 2.131 51 A HA -0.232 4.088 4.320 0.000 0.000 0.220 51 A C 1.970 179.474 177.584 -0.134 0.000 1.158 51 A CA 1.462 53.437 52.037 -0.104 0.000 0.665 51 A CB -0.363 18.555 19.000 -0.138 0.000 0.795 51 A HN 0.680 nan 8.150 nan 0.000 0.460 52 Q N -1.901 117.801 119.800 -0.163 0.000 2.204 52 Q HA 0.320 4.661 4.340 0.000 0.000 0.209 52 Q C 1.022 176.957 176.000 -0.108 0.000 0.861 52 Q CA 0.300 56.013 55.803 -0.150 0.000 0.971 52 Q CB 0.460 29.087 28.738 -0.185 0.000 1.095 52 Q HN 0.811 nan 8.270 nan 0.000 0.486 53 G N 1.494 110.244 108.800 -0.083 0.000 2.234 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 53 G C 0.233 175.100 174.900 -0.056 0.000 0.997 53 G CA -0.510 44.555 45.100 -0.059 0.000 0.623 53 G HN 0.240 nan 8.290 nan 0.000 0.514 54 R N 0.599 121.031 120.500 -0.114 0.000 2.623 54 R HA 0.383 4.723 4.340 0.000 0.000 0.271 54 R C 0.559 176.914 176.300 0.091 0.000 1.043 54 R CA 0.020 56.038 56.100 -0.137 0.000 1.083 54 R CB 0.488 30.430 30.300 -0.597 0.000 0.974 54 R HN 0.359 nan 8.270 nan 0.000 0.436 55 R N 2.535 123.161 120.500 0.209 0.000 2.343 55 R HA 0.202 4.543 4.340 0.000 0.000 0.320 55 R C -0.902 175.602 176.300 0.339 0.000 0.956 55 R CA -0.537 55.702 56.100 0.232 0.000 0.836 55 R CB 1.139 31.513 30.300 0.122 0.000 1.151 55 R HN 0.336 nan 8.270 nan 0.000 0.450 56 V N 6.288 126.343 119.914 0.236 0.000 2.521 56 V HA 0.004 4.124 4.120 0.000 0.000 0.286 56 V C 1.163 177.267 176.094 0.016 0.000 1.034 56 V CA 0.137 62.440 62.300 0.004 0.000 1.045 56 V CB 1.270 33.054 31.823 -0.065 0.000 0.974 56 V HN 0.805 nan 8.190 nan 0.000 0.480 57 V N 1.742 121.655 119.914 -0.003 0.000 3.645 57 V HA 0.804 4.924 4.120 0.000 0.000 0.275 57 V C 0.693 176.782 176.094 -0.009 0.000 1.356 57 V CA 0.819 63.136 62.300 0.029 0.000 1.051 57 V CB -0.042 31.836 31.823 0.092 0.000 0.828 57 V HN 1.075 nan 8.190 nan 0.000 0.441 58 G N 0.148 108.914 108.800 -0.057 0.000 2.323 58 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 58 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 58 G C -1.671 173.177 174.900 -0.088 0.000 1.278 58 G CA -0.863 44.195 45.100 -0.070 0.000 0.860 58 G HN 0.221 nan 8.290 nan 0.000 0.504 59 R N -0.353 120.108 120.500 -0.066 0.000 2.950 59 R HA 0.761 5.101 4.340 0.000 0.000 0.253 59 R C -0.839 175.463 176.300 0.003 0.000 1.168 59 R CA -0.891 55.205 56.100 -0.006 0.000 1.014 59 R CB 1.841 32.139 30.300 -0.004 0.000 1.228 59 R HN 0.734 nan 8.270 nan 0.000 0.487 60 K N 0.732 121.190 120.400 0.096 0.000 2.464 60 K HA 0.359 4.679 4.320 0.000 0.000 0.253 60 K C -1.521 175.189 176.600 0.183 0.000 0.933 60 K CA -0.522 55.812 56.287 0.078 0.000 0.801 60 K CB 2.189 34.708 32.500 0.032 0.000 1.271 60 K HN 0.317 nan 8.250 nan 0.000 0.430 61 V N 2.569 122.574 119.914 0.151 0.000 2.398 61 V HA 0.584 4.704 4.120 0.000 0.000 0.286 61 V C 0.682 176.835 176.094 0.098 0.000 1.026 61 V CA -0.506 61.904 62.300 0.184 0.000 0.868 61 V CB 1.218 33.146 31.823 0.175 0.000 0.982 61 V HN 0.887 nan 8.190 nan 0.000 0.443 62 G N 2.717 111.570 108.800 0.088 0.000 2.667 62 G HA2 0.621 4.581 3.960 0.000 0.000 0.310 62 G HA3 0.621 4.581 3.960 0.000 0.000 0.310 62 G C -0.115 174.796 174.900 0.018 0.000 1.259 62 G CA -1.187 43.946 45.100 0.054 0.000 1.019 62 G HN 0.870 nan 8.290 nan 0.000 0.496 63 L N -0.664 120.583 121.223 0.040 0.000 3.739 63 L HA -0.209 4.131 4.340 0.000 0.000 0.442 63 L C 1.332 178.197 176.870 -0.009 0.000 1.241 63 L CA 0.509 55.373 54.840 0.041 0.000 0.819 63 L CB -2.151 39.957 42.059 0.083 0.000 1.679 63 L HN 0.714 nan 8.230 nan 0.000 0.889 64 T N -3.872 110.688 114.554 0.009 0.000 3.332 64 T HA 0.182 4.532 4.350 0.000 0.000 0.246 64 T C 0.228 174.956 174.700 0.046 0.000 0.943 64 T CA -0.216 61.876 62.100 -0.014 0.000 0.922 64 T CB -0.016 68.852 68.868 -0.000 0.000 1.086 64 T HN 0.452 nan 8.240 nan 0.000 0.590 65 H N 0.136 119.183 119.070 -0.039 0.000 3.042 65 H HA 0.280 4.836 4.556 0.000 0.000 0.345 65 H C -2.761 172.551 175.328 -0.027 0.000 1.052 65 H CA -1.818 54.215 56.048 -0.025 0.000 1.311 65 H CB 2.711 32.465 29.762 -0.014 0.000 1.810 65 H HN -0.180 nan 8.280 nan 0.000 0.505 66 P HA -0.184 nan 4.420 nan 0.000 0.216 66 P C 1.252 178.657 177.300 0.174 0.000 1.157 66 P CA 1.787 64.950 63.100 0.104 0.000 0.880 66 P CB 0.497 32.211 31.700 0.023 0.000 0.791 67 K N -0.637 119.964 120.400 0.334 0.000 2.009 67 K HA -0.110 4.210 4.320 0.000 0.000 0.210 67 K C 1.963 178.585 176.600 0.036 0.000 1.049 67 K CA 1.536 57.884 56.287 0.101 0.000 0.929 67 K CB -1.035 31.430 32.500 -0.059 0.000 0.714 67 K HN -0.007 nan 8.250 nan 0.000 0.440 68 V N 1.847 121.777 119.914 0.026 0.000 2.490 68 V HA -0.259 3.861 4.120 0.000 0.000 0.250 68 V C 2.203 178.325 176.094 0.048 0.000 1.061 68 V CA 1.652 63.963 62.300 0.019 0.000 1.064 68 V CB -0.520 31.315 31.823 0.021 0.000 0.670 68 V HN 0.358 nan 8.190 nan 0.000 0.461 69 Q N -0.716 119.117 119.800 0.055 0.000 2.020 69 Q HA -0.191 4.150 4.340 0.000 0.000 0.198 69 Q C 2.408 178.413 176.000 0.007 0.000 0.974 69 Q CA 1.282 57.101 55.803 0.026 0.000 0.829 69 Q CB -0.241 28.496 28.738 -0.002 0.000 0.894 69 Q HN 0.525 nan 8.270 nan 0.000 0.433 70 Q N 0.595 120.402 119.800 0.011 0.000 2.291 70 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 70 Q C 1.718 177.723 176.000 0.008 0.000 0.976 70 Q CA 1.232 57.036 55.803 0.002 0.000 0.875 70 Q CB -0.218 28.525 28.738 0.008 0.000 0.927 70 Q HN 0.484 nan 8.270 nan 0.000 0.450 71 Q N -0.147 119.663 119.800 0.018 0.000 2.369 71 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 71 Q C 0.423 176.444 176.000 0.035 0.000 0.963 71 Q CA 0.606 56.421 55.803 0.020 0.000 0.894 71 Q CB 0.318 29.064 28.738 0.014 0.000 0.965 71 Q HN 0.187 nan 8.270 nan 0.000 0.475 72 L N -0.680 120.570 121.223 0.046 0.000 2.959 72 L HA 0.395 4.735 4.340 0.000 0.000 0.259 72 L C 0.750 177.645 176.870 0.042 0.000 1.185 72 L CA 0.686 55.573 54.840 0.078 0.000 0.998 72 L CB 0.945 43.095 42.059 0.151 0.000 1.337 72 L HN 0.230 nan 8.230 nan 0.000 0.555 73 G N 0.370 109.171 108.800 0.001 0.000 2.198 73 G HA2 -0.163 3.797 3.960 0.000 0.000 0.257 73 G HA3 -0.163 3.797 3.960 0.000 0.000 0.257 73 G C 0.137 174.976 174.900 -0.102 0.000 1.042 73 G CA 0.485 45.565 45.100 -0.032 0.000 0.791 73 G HN 0.442 nan 8.290 nan 0.000 0.502 74 V N -4.168 115.668 119.914 -0.130 0.000 3.167 74 V HA 0.955 5.075 4.120 0.000 0.000 0.310 74 V C -0.028 175.987 176.094 -0.132 0.000 1.207 74 V CA -0.081 62.083 62.300 -0.226 0.000 1.059 74 V CB 2.387 33.910 31.823 -0.499 0.000 1.079 74 V HN 0.463 nan 8.190 nan 0.000 0.446 75 D N -0.794 119.528 120.400 -0.131 0.000 2.712 75 D HA 0.272 4.913 4.640 0.000 0.000 0.300 75 D C -0.154 176.101 176.300 -0.075 0.000 1.521 75 D CA -0.115 53.840 54.000 -0.076 0.000 0.790 75 D CB 0.551 41.322 40.800 -0.048 0.000 1.155 75 D HN 0.534 nan 8.370 nan 0.000 0.456 76 Q N 0.259 119.994 119.800 -0.109 0.000 2.451 76 Q HA 0.494 4.834 4.340 0.000 0.000 0.281 76 Q C -2.791 173.080 176.000 -0.214 0.000 1.099 76 Q CA -1.558 54.178 55.803 -0.112 0.000 0.806 76 Q CB 2.950 31.714 28.738 0.043 0.000 1.419 76 Q HN -0.005 nan 8.270 nan 0.000 0.427 77 P HA 0.213 nan 4.420 nan 0.000 0.297 77 P C -0.915 176.180 177.300 -0.342 0.000 1.303 77 P CA -0.171 62.514 63.100 -0.692 0.000 0.753 77 P CB 0.658 31.509 31.700 -1.416 0.000 1.281 78 D N -1.487 118.832 120.400 -0.135 0.000 2.490 78 D HA 0.572 5.212 4.640 0.000 0.000 0.232 78 D C -1.621 174.916 176.300 0.395 0.000 1.053 78 D CA -0.456 53.671 54.000 0.211 0.000 0.914 78 D CB 1.034 41.896 40.800 0.103 0.000 1.431 78 D HN 0.234 nan 8.370 nan 0.000 0.483 79 F N -0.078 120.111 119.950 0.399 0.000 2.574 79 F HA 0.795 5.323 4.527 0.000 0.000 0.313 79 F C -0.622 175.319 175.800 0.235 0.000 1.130 79 F CA -0.645 57.565 58.000 0.350 0.000 0.936 79 F CB 1.688 40.959 39.000 0.451 0.000 1.219 79 F HN 0.314 nan 8.300 nan 0.000 0.445 80 G N 1.558 110.557 108.800 0.332 0.000 2.537 80 G HA2 0.579 4.539 3.960 0.000 0.000 0.308 80 G HA3 0.579 4.539 3.960 0.000 0.000 0.308 80 G C -1.607 173.432 174.900 0.232 0.000 1.237 80 G CA -1.130 44.056 45.100 0.144 0.000 0.968 80 G HN 0.704 nan 8.290 nan 0.000 0.481 81 T N 1.264 115.873 114.554 0.093 0.000 2.767 81 T HA 0.484 4.834 4.350 0.000 0.000 0.288 81 T C 0.122 174.678 174.700 -0.240 0.000 0.963 81 T CA -0.115 61.945 62.100 -0.067 0.000 1.019 81 T CB 0.922 69.694 68.868 -0.159 0.000 0.923 81 T HN 0.245 nan 8.240 nan 0.000 0.468 82 L N 3.501 124.573 121.223 -0.251 0.000 2.309 82 L HA 0.602 4.943 4.340 0.000 0.000 0.282 82 L C -0.726 175.976 176.870 -0.280 0.000 1.036 82 L CA -0.806 53.947 54.840 -0.145 0.000 0.806 82 L CB 0.769 42.788 42.059 -0.066 0.000 1.220 82 L HN 0.523 nan 8.230 nan 0.000 0.429 83 F N 0.128 120.185 119.950 0.178 0.000 2.507 83 F HA 0.483 5.010 4.527 0.000 0.000 0.327 83 F C 1.109 176.973 175.800 0.107 0.000 1.068 83 F CA -0.462 57.605 58.000 0.113 0.000 0.965 83 F CB 1.756 40.797 39.000 0.069 0.000 1.192 83 F HN 0.537 nan 8.300 nan 0.000 0.476 84 A N 1.190 124.169 122.820 0.265 0.000 1.873 84 A HA -0.228 4.092 4.320 0.000 0.000 0.218 84 A C 1.863 179.455 177.584 0.012 0.000 1.193 84 A CA 2.155 54.263 52.037 0.120 0.000 0.629 84 A CB -0.998 18.049 19.000 0.078 0.000 0.826 84 A HN 0.840 nan 8.150 nan 0.000 0.447 85 D N -0.773 119.635 120.400 0.014 0.000 2.403 85 D HA -0.129 4.511 4.640 0.000 0.000 0.227 85 D C 1.527 177.736 176.300 -0.153 0.000 0.995 85 D CA 1.011 54.954 54.000 -0.095 0.000 0.928 85 D CB -0.314 40.444 40.800 -0.070 0.000 0.887 85 D HN 0.567 nan 8.370 nan 0.000 0.529 86 M N -0.054 119.500 119.600 -0.078 0.000 2.509 86 M HA 0.069 4.549 4.480 0.000 0.000 0.250 86 M C 0.769 176.733 176.300 -0.560 0.000 1.132 86 M CA -0.100 55.135 55.300 -0.109 0.000 1.080 86 M CB 0.760 33.470 32.600 0.184 0.000 1.408 86 M HN 0.033 nan 8.290 nan 0.000 0.484 87 C N 1.929 120.809 119.300 -0.700 0.000 2.464 87 C HA 0.276 4.736 4.460 0.000 0.000 0.370 87 C C -0.477 174.163 174.990 -0.583 0.000 1.267 87 C CA -0.573 57.900 59.018 -0.907 0.000 1.781 87 C CB -1.134 26.340 27.740 -0.443 0.000 2.431 87 C HN 0.296 nan 8.230 nan 0.000 0.556 88 Y N 3.420 123.498 120.300 -0.370 0.000 2.420 88 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 88 Y C 1.023 176.844 175.900 -0.132 0.000 1.094 88 Y CA 0.346 58.327 58.100 -0.198 0.000 1.126 88 Y CB 1.527 39.879 38.460 -0.181 0.000 1.217 88 Y HN 0.842 nan 8.280 nan 0.000 0.462 89 G N 0.722 109.559 108.800 0.061 0.000 2.537 89 G HA2 0.122 4.082 3.960 0.000 0.000 0.273 89 G HA3 0.122 4.082 3.960 0.000 0.000 0.273 89 G C -0.881 174.037 174.900 0.030 0.000 1.189 89 G CA -0.542 44.573 45.100 0.024 0.000 0.881 89 G HN 0.578 nan 8.290 nan 0.000 0.535 90 D N -0.620 119.785 120.400 0.009 0.000 2.493 90 D HA -0.088 4.552 4.640 0.000 0.000 0.240 90 D C 1.081 177.377 176.300 -0.007 0.000 1.142 90 D CA 0.717 54.716 54.000 -0.001 0.000 0.872 90 D CB -0.077 40.716 40.800 -0.012 0.000 1.173 90 D HN 0.645 nan 8.370 nan 0.000 0.467 91 N N 1.355 120.046 118.700 -0.015 0.000 2.735 91 N HA -0.263 4.477 4.740 0.000 0.000 0.248 91 N C -0.445 175.051 175.510 -0.024 0.000 1.083 91 N CA 0.482 53.521 53.050 -0.019 0.000 0.703 91 N CB -0.360 38.120 38.487 -0.011 0.000 1.005 91 N HN 0.629 nan 8.380 nan 0.000 0.550 92 E N -0.079 120.102 120.200 -0.032 0.000 2.302 92 E HA 0.571 4.922 4.350 0.000 0.000 0.255 92 E C -0.210 176.336 176.600 -0.090 0.000 1.099 92 E CA -0.625 55.763 56.400 -0.020 0.000 0.929 92 E CB 0.893 30.626 29.700 0.055 0.000 1.203 92 E HN 0.256 nan 8.360 nan 0.000 0.459 93 I N 2.348 122.872 120.570 -0.076 0.000 2.362 93 I HA 0.294 4.464 4.170 0.000 0.000 0.289 93 I C -0.541 175.436 176.117 -0.234 0.000 0.994 93 I CA -0.481 60.736 61.300 -0.139 0.000 1.158 93 I CB 1.196 39.165 38.000 -0.053 0.000 1.315 93 I HN 0.362 nan 8.210 nan 0.000 0.451 94 I N 8.002 128.297 120.570 -0.459 0.000 2.359 94 I HA 0.328 4.498 4.170 0.000 0.000 0.294 94 I C -2.311 173.688 176.117 -0.197 0.000 0.987 94 I CA -2.117 58.816 61.300 -0.612 0.000 1.225 94 I CB 1.413 38.785 38.000 -1.046 0.000 1.366 94 I HN 0.189 nan 8.210 nan 0.000 0.466 95 P HA -0.024 nan 4.420 nan 0.000 0.267 95 P C 0.327 177.744 177.300 0.194 0.000 1.209 95 P CA 0.018 63.176 63.100 0.097 0.000 0.763 95 P CB 0.321 32.074 31.700 0.088 0.000 0.816 96 F N 3.831 123.872 119.950 0.152 0.000 2.269 96 F HA -0.195 4.332 4.527 0.000 0.000 0.301 96 F C 1.957 177.827 175.800 0.117 0.000 1.082 96 F CA 2.087 60.202 58.000 0.191 0.000 1.360 96 F CB -0.310 38.771 39.000 0.135 0.000 1.041 96 F HN 0.258 nan 8.300 nan 0.000 0.512 97 S N -0.709 115.020 115.700 0.048 0.000 2.527 97 S HA -0.072 4.398 4.470 0.000 0.000 0.222 97 S C 2.019 176.585 174.600 -0.056 0.000 0.985 97 S CA 0.385 58.560 58.200 -0.042 0.000 0.921 97 S CB -0.378 62.850 63.200 0.047 0.000 0.772 97 S HN 0.340 nan 8.310 nan 0.000 0.529 98 R N 1.968 122.461 120.500 -0.011 0.000 2.091 98 R HA 0.065 4.406 4.340 0.000 0.000 0.238 98 R C 0.115 176.410 176.300 -0.009 0.000 1.136 98 R CA 1.263 57.375 56.100 0.020 0.000 0.959 98 R CB -0.910 29.435 30.300 0.076 0.000 0.856 98 R HN 0.383 nan 8.270 nan 0.000 0.437 99 V N 1.509 121.389 119.914 -0.057 0.000 2.435 99 V HA 0.129 4.249 4.120 0.000 0.000 0.290 99 V C 0.995 177.005 176.094 -0.139 0.000 1.030 99 V CA -0.599 61.666 62.300 -0.060 0.000 0.881 99 V CB 1.581 33.400 31.823 -0.007 0.000 0.983 99 V HN 0.176 nan 8.190 nan 0.000 0.445 100 L N 4.036 125.200 121.223 -0.098 0.000 1.955 100 L HA -0.085 4.255 4.340 0.000 0.000 0.213 100 L C 1.386 178.206 176.870 -0.083 0.000 1.072 100 L CA 2.055 56.832 54.840 -0.105 0.000 0.755 100 L CB -0.308 41.688 42.059 -0.105 0.000 0.888 100 L HN 0.778 nan 8.230 nan 0.000 0.432 101 Q N 0.006 119.808 119.800 0.004 0.000 2.851 101 Q HA 0.279 4.619 4.340 0.000 0.000 0.331 101 Q C -2.290 173.858 176.000 0.247 0.000 0.979 101 Q CA -2.069 53.840 55.803 0.177 0.000 0.955 101 Q CB 0.753 29.723 28.738 0.387 0.000 1.298 101 Q HN 0.186 nan 8.270 nan 0.000 0.432 102 P HA -0.135 nan 4.420 nan 0.000 0.257 102 P C -0.799 176.454 177.300 -0.078 0.000 1.144 102 P CA 0.883 63.932 63.100 -0.085 0.000 0.761 102 P CB 0.365 31.882 31.700 -0.305 0.000 0.734 103 R N 2.824 123.278 120.500 -0.076 0.000 2.515 103 R HA 0.451 4.791 4.340 0.000 0.000 0.278 103 R C -0.493 175.712 176.300 -0.160 0.000 1.107 103 R CA -0.741 55.257 56.100 -0.171 0.000 0.945 103 R CB 1.047 31.196 30.300 -0.251 0.000 1.219 103 R HN 0.362 nan 8.270 nan 0.000 0.434 104 I N -1.056 119.343 120.570 -0.284 0.000 2.822 104 I HA 0.681 4.851 4.170 0.000 0.000 0.312 104 I C -0.465 175.556 176.117 -0.160 0.000 1.011 104 I CA -0.677 60.482 61.300 -0.235 0.000 1.105 104 I CB 1.625 39.364 38.000 -0.435 0.000 1.291 104 I HN 0.625 nan 8.210 nan 0.000 0.474 105 E N 2.065 122.221 120.200 -0.074 0.000 2.363 105 E HA 0.743 5.093 4.350 0.000 0.000 0.281 105 E C -1.701 174.904 176.600 0.007 0.000 0.953 105 E CA -1.289 55.093 56.400 -0.029 0.000 0.778 105 E CB 1.561 31.251 29.700 -0.017 0.000 1.220 105 E HN 0.908 nan 8.360 nan 0.000 0.431 106 A N 2.623 125.457 122.820 0.023 0.000 2.366 106 A HA 0.478 4.798 4.320 0.000 0.000 0.272 106 A C -0.351 177.254 177.584 0.034 0.000 1.135 106 A CA -0.138 51.921 52.037 0.037 0.000 0.804 106 A CB 0.421 19.450 19.000 0.049 0.000 1.064 106 A HN 0.657 nan 8.150 nan 0.000 0.499 107 E N 1.040 121.261 120.200 0.035 0.000 2.445 107 E HA 0.568 4.918 4.350 0.000 0.000 0.273 107 E C -1.338 175.278 176.600 0.028 0.000 0.961 107 E CA -0.744 55.673 56.400 0.030 0.000 0.807 107 E CB 1.980 31.696 29.700 0.027 0.000 1.362 107 E HN 0.591 nan 8.360 nan 0.000 0.453 108 I N 1.412 121.995 120.570 0.022 0.000 2.378 108 I HA 0.457 4.627 4.170 0.000 0.000 0.291 108 I C -0.539 175.588 176.117 0.017 0.000 0.992 108 I CA -0.558 60.756 61.300 0.022 0.000 1.154 108 I CB 1.551 39.561 38.000 0.017 0.000 1.315 108 I HN 0.466 nan 8.210 nan 0.000 0.448 109 A N 7.820 130.653 122.820 0.022 0.000 2.312 109 A HA 0.883 5.203 4.320 0.000 0.000 0.328 109 A C -0.819 176.785 177.584 0.034 0.000 1.158 109 A CA -0.481 51.563 52.037 0.011 0.000 0.821 109 A CB 0.943 19.949 19.000 0.010 0.000 1.170 109 A HN 0.692 nan 8.150 nan 0.000 0.490 110 L N 2.068 123.305 121.223 0.023 0.000 2.386 110 L HA 0.552 4.892 4.340 0.000 0.000 0.271 110 L C -0.920 175.982 176.870 0.053 0.000 0.993 110 L CA -0.956 53.909 54.840 0.042 0.000 0.819 110 L CB 2.070 44.132 42.059 0.006 0.000 1.294 110 L HN 0.416 nan 8.230 nan 0.000 0.414 111 V N 3.930 123.906 119.914 0.104 0.000 2.435 111 V HA 0.414 4.534 4.120 0.000 0.000 0.290 111 V C 0.179 176.317 176.094 0.074 0.000 1.030 111 V CA -0.522 61.847 62.300 0.116 0.000 0.881 111 V CB 1.977 33.937 31.823 0.227 0.000 0.983 111 V HN 0.506 nan 8.190 nan 0.000 0.445 112 L N 3.707 124.954 121.223 0.041 0.000 2.350 112 L HA 0.394 4.735 4.340 0.000 0.000 0.275 112 L C 1.364 178.235 176.870 0.002 0.000 1.099 112 L CA -0.041 54.804 54.840 0.008 0.000 0.808 112 L CB 0.665 42.719 42.059 -0.008 0.000 1.149 112 L HN 0.671 nan 8.230 nan 0.000 0.442 113 N N 0.982 119.669 118.700 -0.021 0.000 2.135 113 N HA -0.054 4.686 4.740 0.000 0.000 0.186 113 N C 0.271 175.767 175.510 -0.023 0.000 1.027 113 N CA 0.785 53.816 53.050 -0.033 0.000 0.849 113 N CB 0.309 38.769 38.487 -0.045 0.000 1.002 113 N HN 0.525 nan 8.380 nan 0.000 0.425 114 R N 0.203 120.689 120.500 -0.023 0.000 2.844 114 R HA 0.274 4.614 4.340 0.000 0.000 0.264 114 R C -1.857 174.429 176.300 -0.025 0.000 1.077 114 R CA -0.651 55.436 56.100 -0.021 0.000 0.953 114 R CB -0.029 30.257 30.300 -0.023 0.000 1.272 114 R HN -0.225 nan 8.270 nan 0.000 0.447 115 D N 1.029 121.414 120.400 -0.025 0.000 2.372 115 D HA 0.310 4.950 4.640 0.000 0.000 0.243 115 D C -0.106 176.171 176.300 -0.038 0.000 1.121 115 D CA 0.072 54.053 54.000 -0.031 0.000 0.898 115 D CB 0.815 41.598 40.800 -0.029 0.000 1.202 115 D HN 0.296 nan 8.370 nan 0.000 0.428 116 L N 2.555 123.749 121.223 -0.049 0.000 2.433 116 L HA 0.242 4.583 4.340 0.000 0.000 0.256 116 L C -1.915 174.916 176.870 -0.065 0.000 1.063 116 L CA -1.433 53.374 54.840 -0.056 0.000 0.922 116 L CB 1.871 43.892 42.059 -0.063 0.000 1.238 116 L HN 0.129 nan 8.230 nan 0.000 0.466 117 P HA 0.064 nan 4.420 nan 0.000 0.245 117 P C 0.673 177.936 177.300 -0.063 0.000 1.203 117 P CA 0.092 63.156 63.100 -0.060 0.000 0.792 117 P CB 0.461 32.133 31.700 -0.046 0.000 0.997 118 A N 0.733 123.518 122.820 -0.058 0.000 2.520 118 A HA 0.209 4.530 4.320 0.000 0.000 0.245 118 A C 1.426 178.967 177.584 -0.073 0.000 1.072 118 A CA 0.570 52.574 52.037 -0.055 0.000 0.761 118 A CB -0.334 18.640 19.000 -0.043 0.000 1.004 118 A HN 0.271 nan 8.150 nan 0.000 0.499 119 T N -1.002 113.509 114.554 -0.072 0.000 3.113 119 T HA 0.035 4.385 4.350 0.000 0.000 0.256 119 T C 0.245 174.898 174.700 -0.079 0.000 1.131 119 T CA 0.919 62.965 62.100 -0.090 0.000 1.074 119 T CB -0.188 68.632 68.868 -0.082 0.000 0.944 119 T HN 0.722 nan 8.240 nan 0.000 0.516 120 D N 0.679 121.046 120.400 -0.055 0.000 2.720 120 D HA 0.196 4.836 4.640 0.000 0.000 0.285 120 D C 0.232 176.519 176.300 -0.022 0.000 1.359 120 D CA -0.818 53.160 54.000 -0.036 0.000 0.818 120 D CB -0.941 39.845 40.800 -0.023 0.000 1.108 120 D HN 0.427 nan 8.370 nan 0.000 0.474 121 I N 1.651 122.201 120.570 -0.033 0.000 3.017 121 I HA -0.077 4.093 4.170 0.000 0.000 0.310 121 I C 1.243 177.366 176.117 0.010 0.000 1.220 121 I CA 0.629 61.917 61.300 -0.020 0.000 1.450 121 I CB 0.171 38.148 38.000 -0.038 0.000 1.317 121 I HN 0.122 nan 8.210 nan 0.000 0.570 122 T N 2.024 116.595 114.554 0.028 0.000 2.923 122 T HA 0.276 4.626 4.350 0.000 0.000 0.281 122 T C 0.668 175.434 174.700 0.111 0.000 0.995 122 T CA -0.583 61.562 62.100 0.076 0.000 0.985 122 T CB 1.365 70.279 68.868 0.077 0.000 1.114 122 T HN 0.490 nan 8.240 nan 0.000 0.548 123 F N 1.710 121.659 119.950 -0.001 0.000 2.102 123 F HA -0.104 4.423 4.527 0.000 0.000 0.298 123 F C 2.362 178.193 175.800 0.052 0.000 1.105 123 F CA 2.432 60.427 58.000 -0.008 0.000 1.239 123 F CB -0.265 38.720 39.000 -0.025 0.000 0.991 123 F HN 0.818 nan 8.300 nan 0.000 0.474 124 D N -0.338 120.215 120.400 0.256 0.000 2.117 124 D HA -0.220 4.420 4.640 0.000 0.000 0.198 124 D C 1.728 178.076 176.300 0.079 0.000 0.982 124 D CA 1.583 55.690 54.000 0.179 0.000 0.828 124 D CB -0.914 39.970 40.800 0.140 0.000 0.967 124 D HN 0.460 nan 8.370 nan 0.000 0.464 125 E N 0.462 120.689 120.200 0.045 0.000 2.085 125 E HA -0.125 4.225 4.350 0.000 0.000 0.194 125 E C 2.361 178.953 176.600 -0.014 0.000 0.994 125 E CA 0.575 56.982 56.400 0.011 0.000 0.801 125 E CB -0.150 29.552 29.700 0.004 0.000 0.743 125 E HN 0.228 nan 8.360 nan 0.000 0.453 126 L N -0.083 121.108 121.223 -0.054 0.000 2.141 126 L HA -0.157 4.183 4.340 0.000 0.000 0.209 126 L C 2.212 179.021 176.870 -0.102 0.000 1.094 126 L CA 1.000 55.780 54.840 -0.100 0.000 0.763 126 L CB -0.123 41.842 42.059 -0.158 0.000 0.908 126 L HN 0.109 nan 8.230 nan 0.000 0.437 127 Y N 0.476 120.632 120.300 -0.240 0.000 2.224 127 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 127 Y C 2.378 178.199 175.900 -0.131 0.000 1.146 127 Y CA 1.830 59.793 58.100 -0.227 0.000 1.182 127 Y CB -0.531 37.785 38.460 -0.241 0.000 0.983 127 Y HN 0.389 nan 8.280 nan 0.000 0.524 128 N N -0.669 118.089 118.700 0.097 0.000 2.515 128 N HA -0.030 4.711 4.740 0.000 0.000 0.185 128 N C 1.113 176.620 175.510 -0.004 0.000 1.109 128 N CA 0.472 53.536 53.050 0.023 0.000 0.903 128 N CB -0.031 38.454 38.487 -0.003 0.000 0.969 128 N HN 0.279 nan 8.380 nan 0.000 0.450 129 A N 0.179 122.993 122.820 -0.009 0.000 2.430 129 A HA 0.284 4.604 4.320 0.000 0.000 0.243 129 A C 0.407 177.971 177.584 -0.033 0.000 1.254 129 A CA -0.386 51.634 52.037 -0.029 0.000 0.914 129 A CB 0.185 19.163 19.000 -0.036 0.000 0.998 129 A HN 0.161 nan 8.150 nan 0.000 0.515 130 I N 0.591 121.148 120.570 -0.021 0.000 2.337 130 I HA 0.134 4.304 4.170 0.000 0.000 0.291 130 I C 1.304 177.379 176.117 -0.070 0.000 1.046 130 I CA -0.131 61.155 61.300 -0.024 0.000 1.324 130 I CB 1.523 39.525 38.000 0.002 0.000 1.409 130 I HN 0.334 nan 8.210 nan 0.000 0.494 131 E N 6.021 126.168 120.200 -0.088 0.000 2.075 131 E HA 0.048 4.398 4.350 0.000 0.000 0.190 131 E C -0.737 175.599 176.600 -0.440 0.000 0.969 131 E CA 1.138 57.383 56.400 -0.258 0.000 0.815 131 E CB 0.324 29.932 29.700 -0.154 0.000 0.776 131 E HN 0.507 nan 8.360 nan 0.000 0.457 132 W N -1.052 120.258 121.300 0.016 0.000 3.031 132 W HA 0.551 5.211 4.660 0.000 0.000 0.337 132 W C -1.420 175.109 176.519 0.016 0.000 1.187 132 W CA -1.187 56.169 57.345 0.020 0.000 1.166 132 W CB 1.847 31.318 29.460 0.019 0.000 1.437 132 W HN -0.202 nan 8.180 nan 0.000 0.551 133 V N 5.295 125.413 119.914 0.341 0.000 2.623 133 V HA 0.810 4.930 4.120 0.000 0.000 0.304 133 V C -1.218 174.975 176.094 0.164 0.000 1.054 133 V CA -0.730 61.681 62.300 0.186 0.000 0.882 133 V CB 1.034 32.937 31.823 0.133 0.000 1.002 133 V HN 0.556 nan 8.190 nan 0.000 0.424 134 L N 4.108 125.393 121.223 0.103 0.000 2.409 134 L HA 0.845 5.185 4.340 0.000 0.000 0.255 134 L C -2.904 173.993 176.870 0.046 0.000 1.027 134 L CA -2.085 52.792 54.840 0.062 0.000 0.834 134 L CB 2.354 44.429 42.059 0.026 0.000 1.426 134 L HN 0.386 nan 8.230 nan 0.000 0.411 135 P HA 0.451 nan 4.420 nan 0.000 0.278 135 P C -1.114 176.207 177.300 0.036 0.000 1.238 135 P CA -0.012 63.105 63.100 0.028 0.000 0.794 135 P CB 1.911 33.618 31.700 0.011 0.000 0.955 136 A N 2.976 125.822 122.820 0.044 0.000 2.594 136 A HA 0.738 5.059 4.320 0.000 0.000 0.291 136 A C -1.535 176.090 177.584 0.069 0.000 1.105 136 A CA -0.742 51.337 52.037 0.071 0.000 0.694 136 A CB 1.176 20.226 19.000 0.084 0.000 1.291 136 A HN 0.450 nan 8.150 nan 0.000 0.410 137 L N 0.977 122.258 121.223 0.095 0.000 2.356 137 L HA 0.521 4.861 4.340 0.000 0.000 0.277 137 L C -0.113 176.831 176.870 0.122 0.000 0.996 137 L CA -0.223 54.665 54.840 0.080 0.000 0.822 137 L CB 1.992 44.090 42.059 0.064 0.000 1.256 137 L HN 0.838 nan 8.230 nan 0.000 0.413 138 E N 2.654 122.913 120.200 0.098 0.000 2.133 138 E HA 0.352 4.702 4.350 0.000 0.000 0.274 138 E C -1.211 175.453 176.600 0.107 0.000 0.930 138 E CA -0.638 55.844 56.400 0.136 0.000 0.770 138 E CB 1.842 31.603 29.700 0.103 0.000 1.104 138 E HN 0.311 nan 8.360 nan 0.000 0.403 139 V N 6.350 126.353 119.914 0.149 0.000 2.258 139 V HA 0.092 4.212 4.120 0.000 0.000 0.258 139 V C 0.408 176.589 176.094 0.145 0.000 1.121 139 V CA -0.627 61.753 62.300 0.134 0.000 0.942 139 V CB 0.129 32.077 31.823 0.208 0.000 1.170 139 V HN 0.478 nan 8.190 nan 0.000 0.487 140 V N 2.317 122.319 119.914 0.146 0.000 2.881 140 V HA 0.966 5.086 4.120 0.000 0.000 0.303 140 V C 0.640 176.902 176.094 0.281 0.000 1.070 140 V CA 0.273 62.702 62.300 0.215 0.000 1.074 140 V CB 1.133 33.134 31.823 0.296 0.000 1.012 140 V HN 0.694 nan 8.190 nan 0.000 0.482 141 G N 1.461 110.368 108.800 0.179 0.000 2.798 141 G HA2 0.652 4.612 3.960 0.000 0.000 0.286 141 G HA3 0.652 4.612 3.960 0.000 0.000 0.286 141 G C -1.075 173.611 174.900 -0.355 0.000 1.389 141 G CA -0.336 44.804 45.100 0.067 0.000 0.894 141 G HN 1.249 nan 8.290 nan 0.000 0.488 142 S N -1.380 113.993 115.700 -0.545 0.000 2.668 142 S HA 0.455 4.925 4.470 0.000 0.000 0.277 142 S C 0.327 174.647 174.600 -0.468 0.000 1.170 142 S CA -0.625 57.074 58.200 -0.836 0.000 0.994 142 S CB 1.559 63.640 63.200 -1.865 0.000 1.051 142 S HN 0.431 nan 8.310 nan 0.000 0.484 143 R N 2.347 122.643 120.500 -0.340 0.000 2.310 143 R HA 0.326 4.666 4.340 0.000 0.000 0.202 143 R C 0.634 176.810 176.300 -0.206 0.000 0.933 143 R CA 0.283 56.251 56.100 -0.220 0.000 1.054 143 R CB -0.423 29.778 30.300 -0.166 0.000 0.985 143 R HN 0.759 nan 8.270 nan 0.000 0.489 144 I N -2.295 118.114 120.570 -0.269 0.000 2.359 144 I HA 0.315 4.485 4.170 0.000 0.000 0.294 144 I C 0.671 176.684 176.117 -0.173 0.000 0.987 144 I CA -0.967 60.217 61.300 -0.194 0.000 1.225 144 I CB 1.719 39.610 38.000 -0.181 0.000 1.366 144 I HN -0.064 nan 8.210 nan 0.000 0.466 145 R N 3.326 123.770 120.500 -0.093 0.000 2.467 145 R HA -0.255 4.085 4.340 0.000 0.000 0.188 145 R C 0.058 176.356 176.300 -0.003 0.000 0.993 145 R CA 2.639 58.714 56.100 -0.042 0.000 0.511 145 R CB -0.700 29.589 30.300 -0.017 0.000 0.776 145 R HN 0.783 nan 8.270 nan 0.000 0.297 146 D N -1.959 118.469 120.400 0.046 0.000 2.891 146 D HA 0.091 4.731 4.640 0.000 0.000 0.312 146 D C -0.825 175.645 176.300 0.283 0.000 1.354 146 D CA -0.161 53.928 54.000 0.149 0.000 0.838 146 D CB 0.069 40.934 40.800 0.109 0.000 1.117 146 D HN 0.378 nan 8.370 nan 0.000 0.473 147 W N 1.980 123.266 121.300 -0.024 0.000 5.043 147 W HA -0.230 4.430 4.660 0.000 0.000 0.411 147 W C 0.556 177.062 176.519 -0.022 0.000 1.609 147 W CA 0.001 57.330 57.345 -0.026 0.000 0.894 147 W CB -2.587 26.858 29.460 -0.026 0.000 2.818 147 W HN 0.066 nan 8.180 nan 0.000 1.308 148 S N 0.881 116.631 115.700 0.084 0.000 2.671 148 S HA 0.223 4.693 4.470 0.000 0.000 0.331 148 S C 0.735 175.376 174.600 0.069 0.000 1.182 148 S CA -0.680 57.557 58.200 0.061 0.000 1.276 148 S CB 0.027 63.235 63.200 0.013 0.000 1.360 148 S HN 0.232 nan 8.310 nan 0.000 0.563 149 I N 3.368 124.003 120.570 0.109 0.000 3.376 149 I HA 0.007 4.177 4.170 0.000 0.000 0.308 149 I C 0.388 176.553 176.117 0.080 0.000 1.159 149 I CA 1.183 62.550 61.300 0.111 0.000 1.914 149 I CB -1.935 36.121 38.000 0.094 0.000 1.634 149 I HN 0.673 nan 8.210 nan 0.000 0.913 150 Q N 3.079 122.919 119.800 0.066 0.000 2.281 150 Q HA 0.200 4.540 4.340 0.000 0.000 0.263 150 Q C 0.295 176.340 176.000 0.074 0.000 0.989 150 Q CA -0.697 55.151 55.803 0.075 0.000 0.852 150 Q CB 1.725 30.495 28.738 0.052 0.000 1.337 150 Q HN 0.391 nan 8.270 nan 0.000 0.418 151 F N 2.913 122.852 119.950 -0.017 0.000 2.039 151 F HA -0.370 4.157 4.527 0.000 0.000 0.296 151 F C 1.736 177.489 175.800 -0.078 0.000 1.119 151 F CA 2.651 60.629 58.000 -0.037 0.000 1.211 151 F CB -0.266 38.724 39.000 -0.016 0.000 0.956 151 F HN 0.462 nan 8.300 nan 0.000 0.496 152 V N 0.812 120.751 119.914 0.040 0.000 2.317 152 V HA -0.387 3.733 4.120 0.000 0.000 0.251 152 V C 2.184 178.150 176.094 -0.212 0.000 1.065 152 V CA 2.320 64.559 62.300 -0.101 0.000 1.049 152 V CB -0.798 31.038 31.823 0.023 0.000 0.651 152 V HN 0.440 nan 8.190 nan 0.000 0.450 153 D N -0.135 120.177 120.400 -0.147 0.000 2.084 153 D HA -0.146 4.494 4.640 0.000 0.000 0.194 153 D C 2.208 178.368 176.300 -0.233 0.000 0.990 153 D CA 2.126 56.030 54.000 -0.160 0.000 0.826 153 D CB -0.600 40.135 40.800 -0.109 0.000 0.971 153 D HN 0.486 nan 8.370 nan 0.000 0.453 154 T N 1.551 115.952 114.554 -0.256 0.000 2.652 154 T HA -0.123 4.227 4.350 0.000 0.000 0.267 154 T C 2.404 176.872 174.700 -0.387 0.000 1.039 154 T CA 1.120 63.050 62.100 -0.283 0.000 1.153 154 T CB -0.729 68.000 68.868 -0.231 0.000 0.863 154 T HN -0.041 nan 8.240 nan 0.000 0.428 155 V N 2.176 121.729 119.914 -0.602 0.000 2.231 155 V HA -0.260 3.860 4.120 0.000 0.000 0.248 155 V C 3.025 178.801 176.094 -0.531 0.000 1.054 155 V CA 1.942 63.779 62.300 -0.772 0.000 1.015 155 V CB -1.455 29.639 31.823 -1.216 0.000 0.638 155 V HN 0.608 nan 8.190 nan 0.000 0.444 156 A N -0.300 122.277 122.820 -0.405 0.000 1.917 156 A HA -0.299 4.021 4.320 0.000 0.000 0.219 156 A C 1.840 179.301 177.584 -0.204 0.000 1.182 156 A CA 2.186 54.071 52.037 -0.253 0.000 0.633 156 A CB -0.672 18.217 19.000 -0.185 0.000 0.819 156 A HN 0.560 nan 8.150 nan 0.000 0.448 157 D N -0.548 119.720 120.400 -0.220 0.000 2.504 157 D HA 0.036 4.676 4.640 0.000 0.000 0.243 157 D C 0.275 176.478 176.300 -0.161 0.000 1.203 157 D CA 0.060 53.950 54.000 -0.183 0.000 0.847 157 D CB -1.173 39.497 40.800 -0.216 0.000 0.973 157 D HN 0.344 nan 8.370 nan 0.000 0.490 158 N N 0.715 119.316 118.700 -0.164 0.000 2.714 158 N HA -0.316 4.424 4.740 0.000 0.000 0.253 158 N C 0.318 175.756 175.510 -0.120 0.000 1.024 158 N CA 0.975 53.953 53.050 -0.121 0.000 0.726 158 N CB -1.385 37.093 38.487 -0.016 0.000 0.908 158 N HN 0.288 nan 8.380 nan 0.000 0.542 159 A N 0.104 122.804 122.820 -0.200 0.000 2.790 159 A HA -0.211 4.109 4.320 0.000 0.000 0.277 159 A C 1.262 178.801 177.584 -0.076 0.000 1.435 159 A CA 2.197 54.149 52.037 -0.142 0.000 0.877 159 A CB -2.453 16.512 19.000 -0.058 0.000 1.007 159 A HN 2.391 nan 8.150 nan 0.000 0.613 160 S N -4.002 111.624 115.700 -0.123 0.000 3.477 160 S HA -0.128 4.342 4.470 0.000 0.000 0.371 160 S C 0.772 175.356 174.600 -0.027 0.000 0.965 160 S CA 1.311 59.426 58.200 -0.141 0.000 1.239 160 S CB -3.093 59.945 63.200 -0.271 0.000 0.918 160 S HN 2.267 nan 8.310 nan 0.000 0.498 161 C N -0.718 118.592 119.300 0.017 0.000 2.349 161 C HA 1.012 5.472 4.460 0.000 0.000 0.361 161 C C 1.735 176.781 174.990 0.093 0.000 1.189 161 C CA -0.142 58.927 59.018 0.086 0.000 2.155 161 C CB 1.172 28.978 27.740 0.109 0.000 2.336 161 C HN 0.796 nan 8.230 nan 0.000 0.540 162 G N 0.235 109.116 108.800 0.135 0.000 2.535 162 G HA2 0.559 4.520 3.960 0.000 0.000 0.200 162 G HA3 0.559 4.520 3.960 0.000 0.000 0.200 162 G C 0.146 175.158 174.900 0.186 0.000 1.388 162 G CA 0.748 45.926 45.100 0.129 0.000 0.720 162 G HN 1.641 nan 8.290 nan 0.000 0.598 163 V N -2.343 117.699 119.914 0.212 0.000 3.182 163 V HA 0.897 5.017 4.120 0.000 0.000 0.308 163 V C -1.145 175.130 176.094 0.302 0.000 1.240 163 V CA -1.397 61.048 62.300 0.242 0.000 1.063 163 V CB 1.301 33.282 31.823 0.263 0.000 1.076 163 V HN 1.044 nan 8.190 nan 0.000 0.446 164 Y N -0.438 119.975 120.300 0.188 0.000 2.597 164 Y HA 0.902 5.452 4.550 0.000 0.000 0.340 164 Y C -1.134 174.856 175.900 0.151 0.000 1.097 164 Y CA -1.248 56.930 58.100 0.130 0.000 1.037 164 Y CB 1.697 40.215 38.460 0.095 0.000 1.305 164 Y HN 0.913 nan 8.280 nan 0.000 0.463 165 V N 3.895 123.954 119.914 0.243 0.000 2.656 165 V HA 0.691 4.811 4.120 0.000 0.000 0.307 165 V C -1.415 174.784 176.094 0.175 0.000 1.051 165 V CA -0.997 61.390 62.300 0.144 0.000 0.893 165 V CB 1.624 33.480 31.823 0.055 0.000 0.999 165 V HN 0.833 nan 8.190 nan 0.000 0.426 166 I N 6.392 127.043 120.570 0.136 0.000 2.404 166 I HA 0.791 4.961 4.170 0.000 0.000 0.293 166 I C 0.701 176.842 176.117 0.041 0.000 0.992 166 I CA 0.106 61.469 61.300 0.106 0.000 1.149 166 I CB 1.722 39.795 38.000 0.121 0.000 1.315 166 I HN 0.867 nan 8.210 nan 0.000 0.446 167 G N 3.071 111.883 108.800 0.020 0.000 3.265 167 G HA2 0.636 4.596 3.960 0.000 0.000 0.171 167 G HA3 0.636 4.596 3.960 0.000 0.000 0.171 167 G C 0.086 174.972 174.900 -0.023 0.000 1.110 167 G CA -0.206 44.889 45.100 -0.009 0.000 0.855 167 G HN 0.913 nan 8.290 nan 0.000 0.658 168 G N -0.034 108.748 108.800 -0.030 0.000 2.894 168 G HA2 -0.004 3.956 3.960 0.000 0.000 0.562 168 G HA3 -0.004 3.956 3.960 0.000 0.000 0.562 168 G C -2.602 172.280 174.900 -0.029 0.000 1.424 168 G CA 0.143 45.227 45.100 -0.026 0.000 0.958 168 G HN 0.602 nan 8.290 nan 0.000 0.555 169 P HA 0.504 nan 4.420 nan 0.000 0.279 169 P C 0.016 177.294 177.300 -0.037 0.000 1.239 169 P CA 0.468 63.551 63.100 -0.030 0.000 0.789 169 P CB 1.170 32.872 31.700 0.003 0.000 0.933 170 A N 3.541 126.281 122.820 -0.133 0.000 2.491 170 A HA 0.192 4.512 4.320 0.000 0.000 0.261 170 A C 0.126 177.770 177.584 0.100 0.000 1.101 170 A CA 0.145 52.072 52.037 -0.184 0.000 0.772 170 A CB -0.362 18.174 19.000 -0.774 0.000 1.043 170 A HN 0.399 nan 8.150 nan 0.000 0.501 171 Q N 1.548 121.518 119.800 0.282 0.000 2.257 171 Q HA 0.427 4.767 4.340 0.000 0.000 0.262 171 Q C -0.395 175.866 176.000 0.436 0.000 0.997 171 Q CA -0.730 55.270 55.803 0.328 0.000 0.873 171 Q CB 1.476 30.327 28.738 0.187 0.000 1.312 171 Q HN 0.688 nan 8.270 nan 0.000 0.450 172 R N 1.943 122.598 120.500 0.258 0.000 2.404 172 R HA 0.257 4.597 4.340 0.000 0.000 0.291 172 R C -1.455 174.890 176.300 0.074 0.000 1.025 172 R CA -1.846 54.286 56.100 0.052 0.000 0.991 172 R CB 0.297 30.570 30.300 -0.045 0.000 1.053 172 R HN 0.405 nan 8.270 nan 0.000 0.479 173 P HA -0.114 nan 4.420 nan 0.000 0.218 173 P C 0.068 177.443 177.300 0.125 0.000 1.148 173 P CA 0.804 63.984 63.100 0.133 0.000 0.822 173 P CB 0.131 31.932 31.700 0.169 0.000 0.784 174 A N 0.419 123.263 122.820 0.040 0.000 2.540 174 A HA 0.339 4.659 4.320 0.000 0.000 0.264 174 A C 1.610 179.213 177.584 0.032 0.000 1.080 174 A CA 0.756 52.796 52.037 0.005 0.000 0.776 174 A CB -1.562 17.423 19.000 -0.025 0.000 1.011 174 A HN 0.431 nan 8.150 nan 0.000 0.514 175 G N 1.543 110.362 108.800 0.032 0.000 2.184 175 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 175 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 175 G C 0.292 175.241 174.900 0.080 0.000 0.975 175 G CA 0.405 45.534 45.100 0.048 0.000 0.642 175 G HN 0.927 nan 8.290 nan 0.000 0.536 176 L N 1.408 122.696 121.223 0.109 0.000 2.319 176 L HA 0.395 4.735 4.340 0.000 0.000 0.280 176 L C -0.079 176.875 176.870 0.141 0.000 1.099 176 L CA -0.533 54.377 54.840 0.117 0.000 0.828 176 L CB 0.843 42.976 42.059 0.124 0.000 1.150 176 L HN 0.187 nan 8.230 nan 0.000 0.442 177 D N 4.400 124.864 120.400 0.107 0.000 2.316 177 D HA 0.182 4.823 4.640 0.000 0.000 0.245 177 D C 0.557 176.893 176.300 0.061 0.000 1.171 177 D CA -0.005 54.057 54.000 0.103 0.000 0.856 177 D CB 1.041 41.886 40.800 0.075 0.000 1.090 177 D HN 0.412 nan 8.370 nan 0.000 0.476 178 L N 3.438 124.683 121.223 0.036 0.000 2.640 178 L HA 0.218 4.558 4.340 0.000 0.000 0.230 178 L C 2.047 178.754 176.870 -0.271 0.000 1.123 178 L CA -0.082 54.703 54.840 -0.090 0.000 0.900 178 L CB 0.165 42.179 42.059 -0.076 0.000 1.146 178 L HN 0.359 nan 8.230 nan 0.000 0.484 179 K N 0.866 121.128 120.400 -0.230 0.000 2.121 179 K HA 0.040 4.361 4.320 0.000 0.000 0.203 179 K C 1.185 177.738 176.600 -0.077 0.000 1.041 179 K CA 0.885 57.039 56.287 -0.222 0.000 0.969 179 K CB 0.293 32.739 32.500 -0.090 0.000 0.799 179 K HN 0.164 nan 8.250 nan 0.000 0.456 180 N N 0.526 119.213 118.700 -0.023 0.000 2.336 180 N HA 0.052 4.792 4.740 0.000 0.000 0.189 180 N C -0.355 175.159 175.510 0.006 0.000 1.113 180 N CA -0.040 53.010 53.050 -0.000 0.000 0.858 180 N CB 0.066 38.563 38.487 0.017 0.000 0.970 180 N HN 0.302 nan 8.380 nan 0.000 0.471 181 C N 0.642 119.943 119.300 0.002 0.000 2.634 181 C HA 0.617 5.077 4.460 0.000 0.000 0.418 181 C C 1.123 176.126 174.990 0.020 0.000 1.373 181 C CA -2.010 57.018 59.018 0.017 0.000 1.756 181 C CB -1.047 26.704 27.740 0.019 0.000 2.589 181 C HN 0.312 nan 8.230 nan 0.000 0.602 182 A N 6.289 129.127 122.820 0.030 0.000 2.327 182 A HA 0.673 4.993 4.320 0.000 0.000 0.283 182 A C -0.005 177.609 177.584 0.049 0.000 1.127 182 A CA -0.362 51.695 52.037 0.034 0.000 0.810 182 A CB 0.526 19.545 19.000 0.030 0.000 1.066 182 A HN 1.056 nan 8.150 nan 0.000 0.492 183 M N 2.449 122.079 119.600 0.051 0.000 2.311 183 M HA 0.455 4.936 4.480 0.000 0.000 0.325 183 M C -1.562 174.783 176.300 0.075 0.000 1.061 183 M CA -0.391 54.950 55.300 0.068 0.000 0.957 183 M CB 1.448 34.081 32.600 0.056 0.000 1.646 183 M HN 0.545 nan 8.290 nan 0.000 0.434 184 K N 6.070 126.535 120.400 0.109 0.000 2.578 184 K HA 0.461 4.781 4.320 0.000 0.000 0.250 184 K C -1.310 175.383 176.600 0.156 0.000 0.955 184 K CA -0.325 56.025 56.287 0.106 0.000 0.825 184 K CB 2.545 35.091 32.500 0.076 0.000 1.151 184 K HN 0.928 nan 8.250 nan 0.000 0.432 185 M N 2.041 121.722 119.600 0.135 0.000 2.383 185 M HA 0.372 4.853 4.480 0.000 0.000 0.325 185 M C -0.558 175.842 176.300 0.166 0.000 1.092 185 M CA -0.225 55.178 55.300 0.172 0.000 0.961 185 M CB 1.800 34.499 32.600 0.167 0.000 1.672 185 M HN 0.704 nan 8.290 nan 0.000 0.438 186 T N 1.381 116.041 114.554 0.176 0.000 2.916 186 T HA 0.621 4.971 4.350 0.000 0.000 0.292 186 T C -0.995 173.708 174.700 0.005 0.000 1.055 186 T CA -1.021 61.134 62.100 0.091 0.000 1.009 186 T CB 1.833 70.738 68.868 0.062 0.000 1.118 186 T HN 0.856 nan 8.240 nan 0.000 0.497 187 R N 1.574 121.979 120.500 -0.158 0.000 2.435 187 R HA 0.357 4.697 4.340 0.000 0.000 0.308 187 R C -0.551 175.574 176.300 -0.291 0.000 0.975 187 R CA -0.417 55.381 56.100 -0.502 0.000 0.867 187 R CB 0.217 30.106 30.300 -0.685 0.000 1.171 187 R HN 0.842 nan 8.270 nan 0.000 0.470 188 N N 4.351 122.903 118.700 -0.246 0.000 2.740 188 N HA -0.229 4.511 4.740 0.000 0.000 0.248 188 N C -0.805 174.654 175.510 -0.085 0.000 1.062 188 N CA 1.260 54.227 53.050 -0.139 0.000 0.704 188 N CB -0.957 37.445 38.487 -0.141 0.000 0.968 188 N HN 0.959 nan 8.380 nan 0.000 0.547 189 N N -2.222 116.442 118.700 -0.060 0.000 2.863 189 N HA -0.232 4.508 4.740 0.000 0.000 0.245 189 N C -0.180 175.314 175.510 -0.028 0.000 1.001 189 N CA 1.865 54.899 53.050 -0.027 0.000 0.901 189 N CB -1.021 37.454 38.487 -0.021 0.000 1.124 189 N HN 0.908 nan 8.380 nan 0.000 0.582 190 E N 0.744 120.918 120.200 -0.043 0.000 2.151 190 E HA 0.454 4.804 4.350 0.000 0.000 0.275 190 E C -0.174 176.416 176.600 -0.015 0.000 0.936 190 E CA -0.868 55.513 56.400 -0.031 0.000 0.777 190 E CB 1.587 31.262 29.700 -0.041 0.000 1.108 190 E HN 0.207 nan 8.360 nan 0.000 0.401 191 E N 2.657 122.857 120.200 0.001 0.000 2.452 191 E HA -0.024 4.326 4.350 0.000 0.000 0.261 191 E C 0.307 176.923 176.600 0.025 0.000 0.987 191 E CA 0.126 56.540 56.400 0.022 0.000 0.926 191 E CB 0.800 30.511 29.700 0.018 0.000 0.934 191 E HN 0.606 nan 8.360 nan 0.000 0.452 192 V N 0.418 120.365 119.914 0.054 0.000 3.382 192 V HA 0.374 4.495 4.120 0.000 0.000 0.296 192 V C 0.089 176.222 176.094 0.064 0.000 1.529 192 V CA 0.095 62.431 62.300 0.061 0.000 1.048 192 V CB 0.423 32.305 31.823 0.098 0.000 0.878 192 V HN 0.438 nan 8.190 nan 0.000 0.442 193 S N -0.052 115.687 115.700 0.065 0.000 2.597 193 S HA 0.740 5.210 4.470 0.000 0.000 0.274 193 S C -0.834 173.797 174.600 0.051 0.000 1.132 193 S CA 0.449 58.679 58.200 0.051 0.000 0.835 193 S CB 1.746 64.980 63.200 0.055 0.000 1.092 193 S HN 1.835 nan 8.310 nan 0.000 0.457 194 S N 1.148 116.871 115.700 0.038 0.000 2.661 194 S HA 0.993 5.463 4.470 0.000 0.000 0.268 194 S C 0.039 174.658 174.600 0.033 0.000 1.162 194 S CA 0.095 58.319 58.200 0.040 0.000 0.817 194 S CB 0.591 63.811 63.200 0.033 0.000 1.141 194 S HN 2.363 nan 8.310 nan 0.000 0.477 195 G N 0.248 109.069 108.800 0.035 0.000 2.356 195 G HA2 0.521 4.482 3.960 0.000 0.000 0.266 195 G HA3 0.521 4.482 3.960 0.000 0.000 0.266 195 G C -1.670 173.250 174.900 0.033 0.000 1.312 195 G CA -0.137 44.983 45.100 0.034 0.000 0.922 195 G HN 1.458 nan 8.290 nan 0.000 0.480 196 R N -1.975 118.543 120.500 0.030 0.000 2.766 196 R HA 0.695 5.036 4.340 0.000 0.000 0.270 196 R C 1.264 177.566 176.300 0.004 0.000 1.035 196 R CA -0.077 56.034 56.100 0.018 0.000 0.911 196 R CB 0.791 31.099 30.300 0.013 0.000 1.243 196 R HN 1.470 nan 8.270 nan 0.000 0.460 197 G N 0.313 109.100 108.800 -0.021 0.000 2.503 197 G HA2 -0.354 3.607 3.960 0.000 0.000 0.221 197 G HA3 -0.354 3.607 3.960 0.000 0.000 0.221 197 G C 1.289 176.152 174.900 -0.061 0.000 1.131 197 G CA 1.287 46.351 45.100 -0.060 0.000 0.756 197 G HN 0.728 nan 8.290 nan 0.000 0.572 198 S N 0.447 116.119 115.700 -0.046 0.000 2.440 198 S HA -0.057 4.413 4.470 0.000 0.000 0.238 198 S C 1.848 176.441 174.600 -0.012 0.000 1.010 198 S CA 1.430 59.615 58.200 -0.026 0.000 0.972 198 S CB -0.136 63.056 63.200 -0.012 0.000 0.774 198 S HN 0.353 nan 8.310 nan 0.000 0.501 199 E N 0.367 120.575 120.200 0.014 0.000 2.338 199 E HA 0.008 4.358 4.350 0.000 0.000 0.197 199 E C 0.402 177.029 176.600 0.046 0.000 1.007 199 E CA 0.204 56.638 56.400 0.058 0.000 0.849 199 E CB -0.430 29.331 29.700 0.101 0.000 0.774 199 E HN 0.570 nan 8.360 nan 0.000 0.506 200 C N 1.653 120.966 119.300 0.020 0.000 2.168 200 C HA 0.239 4.699 4.460 0.000 0.000 0.333 200 C C 1.357 176.356 174.990 0.014 0.000 1.106 200 C CA -0.454 58.579 59.018 0.024 0.000 1.574 200 C CB -2.084 25.674 27.740 0.030 0.000 2.055 200 C HN 0.473 nan 8.230 nan 0.000 0.473 201 L N 5.231 126.437 121.223 -0.029 0.000 3.905 201 L HA -0.321 4.019 4.340 0.000 0.000 0.437 201 L C 1.575 178.444 176.870 -0.001 0.000 1.152 201 L CA 1.002 55.820 54.840 -0.036 0.000 0.935 201 L CB -1.849 40.207 42.059 -0.005 0.000 1.841 201 L HN 1.174 nan 8.230 nan 0.000 0.998 202 G N -1.144 107.646 108.800 -0.016 0.000 2.336 202 G HA2 -0.336 3.624 3.960 0.000 0.000 0.233 202 G HA3 -0.336 3.624 3.960 0.000 0.000 0.233 202 G C 0.062 175.023 174.900 0.101 0.000 1.053 202 G CA 0.622 45.732 45.100 0.018 0.000 0.625 202 G HN 0.798 nan 8.290 nan 0.000 0.511 203 H N -0.490 118.602 119.070 0.037 0.000 3.151 203 H HA 0.448 5.004 4.556 0.000 0.000 0.333 203 H C -2.261 173.117 175.328 0.085 0.000 1.093 203 H CA -0.723 55.376 56.048 0.085 0.000 1.342 203 H CB 1.852 31.710 29.762 0.160 0.000 1.983 203 H HN -0.051 nan 8.280 nan 0.000 0.503 204 P HA -0.211 nan 4.420 nan 0.000 0.216 204 P C 1.437 178.858 177.300 0.201 0.000 1.154 204 P CA 1.410 64.595 63.100 0.141 0.000 0.865 204 P CB 0.239 31.958 31.700 0.032 0.000 0.789 205 L N -1.322 120.103 121.223 0.338 0.000 2.265 205 L HA -0.167 4.174 4.340 0.000 0.000 0.215 205 L C 1.979 178.893 176.870 0.074 0.000 1.117 205 L CA 1.157 55.983 54.840 -0.023 0.000 0.782 205 L CB -0.874 40.820 42.059 -0.607 0.000 0.914 205 L HN 0.092 nan 8.230 nan 0.000 0.441 206 N N 0.558 119.403 118.700 0.242 0.000 2.188 206 N HA -0.126 4.614 4.740 0.000 0.000 0.184 206 N C 1.958 177.587 175.510 0.198 0.000 1.018 206 N CA 1.456 54.646 53.050 0.232 0.000 0.858 206 N CB -0.092 38.516 38.487 0.202 0.000 0.989 206 N HN 0.307 nan 8.380 nan 0.000 0.426 207 A N 1.168 124.084 122.820 0.159 0.000 1.902 207 A HA 0.019 4.339 4.320 0.000 0.000 0.217 207 A C 2.400 180.115 177.584 0.218 0.000 1.181 207 A CA 1.859 53.995 52.037 0.165 0.000 0.623 207 A CB -0.757 18.304 19.000 0.101 0.000 0.818 207 A HN 0.311 nan 8.150 nan 0.000 0.443 208 A N -0.473 122.420 122.820 0.121 0.000 1.858 208 A HA -0.034 4.286 4.320 0.000 0.000 0.216 208 A C 2.232 179.854 177.584 0.063 0.000 1.190 208 A CA 1.870 53.944 52.037 0.062 0.000 0.617 208 A CB -1.106 17.877 19.000 -0.027 0.000 0.827 208 A HN 0.424 nan 8.150 nan 0.000 0.443 209 V N -2.002 117.954 119.914 0.069 0.000 2.332 209 V HA -0.296 3.824 4.120 0.000 0.000 0.248 209 V C 2.189 178.339 176.094 0.094 0.000 1.055 209 V CA 2.127 64.465 62.300 0.064 0.000 1.038 209 V CB -1.007 30.884 31.823 0.113 0.000 0.651 209 V HN 0.846 nan 8.190 nan 0.000 0.450 210 W N 0.307 121.614 121.300 0.010 0.000 2.354 210 W HA -0.226 4.434 4.660 0.000 0.000 0.315 210 W C 2.246 178.757 176.519 -0.013 0.000 1.206 210 W CA 1.985 59.339 57.345 0.014 0.000 1.290 210 W CB -0.431 29.056 29.460 0.044 0.000 1.152 210 W HN 0.214 nan 8.180 nan 0.000 0.489 211 L N 1.686 123.041 121.223 0.221 0.000 2.012 211 L HA -0.103 4.237 4.340 0.000 0.000 0.210 211 L C 2.497 179.214 176.870 -0.255 0.000 1.073 211 L CA 2.955 57.777 54.840 -0.030 0.000 0.748 211 L CB -1.567 40.567 42.059 0.125 0.000 0.891 211 L HN 0.091 nan 8.230 nan 0.000 0.431 212 A N -0.401 122.331 122.820 -0.147 0.000 1.917 212 A HA -0.261 4.059 4.320 0.000 0.000 0.219 212 A C 2.424 179.878 177.584 -0.218 0.000 1.182 212 A CA 2.123 54.063 52.037 -0.161 0.000 0.633 212 A CB -0.592 18.348 19.000 -0.100 0.000 0.819 212 A HN 0.551 nan 8.150 nan 0.000 0.448 213 R N -0.921 119.429 120.500 -0.250 0.000 2.075 213 R HA -0.057 4.283 4.340 0.000 0.000 0.232 213 R C 2.252 178.332 176.300 -0.367 0.000 1.126 213 R CA 1.155 57.096 56.100 -0.266 0.000 0.963 213 R CB -0.262 29.892 30.300 -0.244 0.000 0.858 213 R HN 0.284 nan 8.270 nan 0.000 0.435 214 K N 0.583 120.634 120.400 -0.581 0.000 1.991 214 K HA -0.106 4.214 4.320 0.000 0.000 0.212 214 K C 2.037 178.348 176.600 -0.481 0.000 1.049 214 K CA 1.487 57.390 56.287 -0.640 0.000 0.932 214 K CB -0.179 31.710 32.500 -1.020 0.000 0.717 214 K HN 0.106 nan 8.250 nan 0.000 0.441 215 M N 0.228 119.529 119.600 -0.499 0.000 2.202 215 M HA -0.128 4.352 4.480 0.000 0.000 0.262 215 M C 2.280 178.427 176.300 -0.256 0.000 1.063 215 M CA 1.448 56.505 55.300 -0.404 0.000 1.097 215 M CB -1.342 31.036 32.600 -0.370 0.000 1.382 215 M HN 0.109 nan 8.290 nan 0.000 0.413 216 A N 0.637 123.320 122.820 -0.228 0.000 1.858 216 A HA -0.131 4.189 4.320 0.000 0.000 0.216 216 A C 2.329 179.827 177.584 -0.143 0.000 1.190 216 A CA 2.361 54.302 52.037 -0.160 0.000 0.617 216 A CB -1.037 17.877 19.000 -0.144 0.000 0.827 216 A HN 0.608 nan 8.150 nan 0.000 0.443 217 S N -1.118 114.483 115.700 -0.165 0.000 2.595 217 S HA 0.058 4.528 4.470 0.000 0.000 0.235 217 S C 1.017 175.540 174.600 -0.127 0.000 0.974 217 S CA 1.065 59.184 58.200 -0.136 0.000 0.942 217 S CB -0.210 62.902 63.200 -0.146 0.000 0.766 217 S HN 0.196 nan 8.310 nan 0.000 0.536 218 L N 0.950 122.086 121.223 -0.146 0.000 2.640 218 L HA 0.469 4.809 4.340 0.000 0.000 0.230 218 L C 1.702 178.520 176.870 -0.088 0.000 1.123 218 L CA 0.652 55.420 54.840 -0.120 0.000 0.900 218 L CB -0.391 41.584 42.059 -0.140 0.000 1.146 218 L HN 0.484 nan 8.230 nan 0.000 0.484 219 G N 0.051 108.801 108.800 -0.084 0.000 2.153 219 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 219 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 219 G C 0.391 175.263 174.900 -0.046 0.000 0.994 219 G CA 0.257 45.323 45.100 -0.057 0.000 0.698 219 G HN 0.462 nan 8.290 nan 0.000 0.521 220 E N 0.280 120.439 120.200 -0.069 0.000 3.651 220 E HA 0.239 4.589 4.350 0.000 0.000 0.220 220 E C -2.783 173.757 176.600 -0.100 0.000 1.222 220 E CA -1.778 54.588 56.400 -0.058 0.000 1.114 220 E CB 1.531 31.213 29.700 -0.030 0.000 1.278 220 E HN 0.286 nan 8.360 nan 0.000 0.412 221 P HA -0.005 nan 4.420 nan 0.000 0.269 221 P C -0.083 177.164 177.300 -0.088 0.000 1.209 221 P CA -0.075 62.965 63.100 -0.100 0.000 0.776 221 P CB 0.711 32.365 31.700 -0.077 0.000 0.876 222 L N 3.041 124.205 121.223 -0.098 0.000 2.490 222 L HA 0.113 4.453 4.340 0.000 0.000 0.274 222 L C 1.347 178.185 176.870 -0.054 0.000 1.201 222 L CA 0.096 54.889 54.840 -0.079 0.000 0.869 222 L CB 0.002 42.011 42.059 -0.082 0.000 1.123 222 L HN 0.306 nan 8.230 nan 0.000 0.484 223 R N 0.988 121.465 120.500 -0.039 0.000 2.596 223 R HA 0.297 4.637 4.340 0.000 0.000 0.267 223 R C 0.026 176.316 176.300 -0.016 0.000 1.026 223 R CA -0.643 55.442 56.100 -0.024 0.000 1.087 223 R CB 1.272 31.563 30.300 -0.015 0.000 1.132 223 R HN 0.623 nan 8.270 nan 0.000 0.531 224 T N -1.292 113.256 114.554 -0.010 0.000 2.930 224 T HA 0.278 4.628 4.350 0.000 0.000 0.306 224 T C 1.194 175.900 174.700 0.011 0.000 1.045 224 T CA 1.171 63.270 62.100 -0.003 0.000 1.134 224 T CB 0.370 69.237 68.868 -0.003 0.000 0.961 224 T HN 0.745 nan 8.240 nan 0.000 0.545 225 G N 3.620 112.434 108.800 0.023 0.000 2.241 225 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 225 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 225 G C -0.044 174.880 174.900 0.039 0.000 0.998 225 G CA 0.112 45.238 45.100 0.043 0.000 0.621 225 G HN 0.832 nan 8.290 nan 0.000 0.519 226 D N 0.753 121.164 120.400 0.018 0.000 2.378 226 D HA 0.459 5.099 4.640 0.000 0.000 0.238 226 D C 1.193 177.500 176.300 0.011 0.000 1.180 226 D CA 0.334 54.338 54.000 0.007 0.000 0.895 226 D CB 0.555 41.345 40.800 -0.017 0.000 1.192 226 D HN 0.495 nan 8.370 nan 0.000 0.438 227 I N 0.779 121.346 120.570 -0.005 0.000 2.377 227 I HA 0.390 4.560 4.170 0.000 0.000 0.293 227 I C -0.017 176.063 176.117 -0.061 0.000 0.987 227 I CA -0.697 60.590 61.300 -0.021 0.000 1.185 227 I CB 1.271 39.249 38.000 -0.036 0.000 1.341 227 I HN 0.019 nan 8.210 nan 0.000 0.455 228 I N 6.629 127.169 120.570 -0.050 0.000 2.411 228 I HA 0.314 4.485 4.170 0.000 0.000 0.284 228 I C -0.513 175.571 176.117 -0.055 0.000 1.012 228 I CA -0.448 60.823 61.300 -0.049 0.000 1.119 228 I CB 1.643 39.628 38.000 -0.024 0.000 1.261 228 I HN 0.379 nan 8.210 nan 0.000 0.448 229 L N 6.798 127.971 121.223 -0.082 0.000 2.268 229 L HA 0.271 4.612 4.340 0.000 0.000 0.289 229 L C 0.952 177.818 176.870 -0.007 0.000 1.064 229 L CA -0.347 54.449 54.840 -0.073 0.000 0.824 229 L CB 0.892 42.870 42.059 -0.136 0.000 1.202 229 L HN 0.653 nan 8.230 nan 0.000 0.433 230 T N 0.368 114.927 114.554 0.010 0.000 2.698 230 T HA 0.332 4.682 4.350 0.000 0.000 0.295 230 T C 0.950 175.672 174.700 0.036 0.000 1.007 230 T CA -0.262 61.860 62.100 0.036 0.000 0.980 230 T CB 1.029 69.918 68.868 0.035 0.000 1.036 230 T HN 0.549 nan 8.240 nan 0.000 0.526 231 G N -0.352 108.473 108.800 0.042 0.000 2.785 231 G HA2 0.422 4.383 3.960 0.000 0.000 0.256 231 G HA3 0.422 4.383 3.960 0.000 0.000 0.256 231 G C 0.200 175.122 174.900 0.037 0.000 1.248 231 G CA -0.429 44.694 45.100 0.039 0.000 0.914 231 G HN 1.182 nan 8.290 nan 0.000 0.580 232 A N -0.586 122.258 122.820 0.039 0.000 2.409 232 A HA 0.460 4.780 4.320 0.000 0.000 0.262 232 A C 1.304 178.912 177.584 0.040 0.000 1.113 232 A CA -0.503 51.554 52.037 0.034 0.000 0.790 232 A CB 0.435 19.450 19.000 0.025 0.000 1.046 232 A HN 0.617 nan 8.150 nan 0.000 0.496 233 L N 2.262 123.506 121.223 0.035 0.000 2.478 233 L HA 0.188 4.528 4.340 0.000 0.000 0.223 233 L C 1.332 178.226 176.870 0.040 0.000 1.140 233 L CA 0.931 55.793 54.840 0.037 0.000 0.842 233 L CB -0.324 41.754 42.059 0.032 0.000 0.953 233 L HN 0.844 nan 8.230 nan 0.000 0.452 234 G N -1.646 107.172 108.800 0.031 0.000 2.606 234 G HA2 0.447 4.407 3.960 0.000 0.000 0.300 234 G HA3 0.447 4.407 3.960 0.000 0.000 0.300 234 G C -2.984 171.914 174.900 -0.004 0.000 1.360 234 G CA -0.801 44.310 45.100 0.019 0.000 0.783 234 G HN -0.330 nan 8.290 nan 0.000 0.484 235 P HA 0.254 nan 4.420 nan 0.000 0.268 235 P C 0.420 177.691 177.300 -0.048 0.000 1.204 235 P CA -0.016 63.056 63.100 -0.046 0.000 0.768 235 P CB 0.553 32.224 31.700 -0.048 0.000 0.842 236 M N 2.637 122.188 119.600 -0.081 0.000 2.241 236 M HA 0.504 4.985 4.480 0.000 0.000 0.335 236 M C -0.182 176.047 176.300 -0.117 0.000 1.122 236 M CA -0.612 54.624 55.300 -0.106 0.000 1.164 236 M CB 0.777 33.287 32.600 -0.150 0.000 1.459 236 M HN 0.122 nan 8.290 nan 0.000 0.461 237 V N 0.221 120.067 119.914 -0.112 0.000 2.914 237 V HA 0.936 5.056 4.120 0.000 0.000 0.314 237 V C -0.189 175.839 176.094 -0.110 0.000 1.084 237 V CA -0.750 61.509 62.300 -0.068 0.000 0.963 237 V CB 1.440 33.305 31.823 0.070 0.000 1.025 237 V HN 1.192 nan 8.190 nan 0.000 0.432 238 A N 3.518 126.293 122.820 -0.075 0.000 2.462 238 A HA 0.632 4.952 4.320 0.000 0.000 0.243 238 A C -0.042 177.553 177.584 0.019 0.000 1.076 238 A CA -0.132 51.862 52.037 -0.071 0.000 0.773 238 A CB 0.336 19.305 19.000 -0.052 0.000 1.010 238 A HN 1.450 nan 8.150 nan 0.000 0.493 239 V N 3.262 123.152 119.914 -0.041 0.000 2.483 239 V HA 0.335 4.455 4.120 0.000 0.000 0.295 239 V C -0.172 176.003 176.094 0.135 0.000 1.035 239 V CA -0.564 61.719 62.300 -0.029 0.000 0.896 239 V CB 1.457 32.973 31.823 -0.511 0.000 0.986 239 V HN 1.010 nan 8.190 nan 0.000 0.447 240 N N 1.927 120.673 118.700 0.076 0.000 2.272 240 N HA 0.722 5.462 4.740 0.000 0.000 0.305 240 N C -0.286 174.973 175.510 -0.419 0.000 1.103 240 N CA -0.561 52.411 53.050 -0.131 0.000 0.791 240 N CB 1.625 40.046 38.487 -0.110 0.000 1.356 240 N HN 0.900 nan 8.380 nan 0.000 0.486 241 A N 0.442 122.579 122.820 -1.138 0.000 2.587 241 A HA 0.387 4.707 4.320 0.000 0.000 0.233 241 A C 1.542 178.972 177.584 -0.257 0.000 1.049 241 A CA 1.045 52.594 52.037 -0.813 0.000 0.754 241 A CB -0.984 17.523 19.000 -0.821 0.000 0.977 241 A HN 1.089 nan 8.150 nan 0.000 0.509 242 G N 1.702 110.471 108.800 -0.051 0.000 2.320 242 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 242 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 242 G C 0.140 175.067 174.900 0.044 0.000 1.033 242 G CA 0.462 45.561 45.100 -0.002 0.000 0.620 242 G HN 0.920 nan 8.290 nan 0.000 0.517 243 D N 0.603 121.040 120.400 0.061 0.000 2.506 243 D HA 0.331 4.972 4.640 0.000 0.000 0.234 243 D C 0.840 177.231 176.300 0.152 0.000 1.143 243 D CA 0.511 54.529 54.000 0.030 0.000 0.871 243 D CB 0.449 41.290 40.800 0.068 0.000 1.190 243 D HN 0.514 nan 8.370 nan 0.000 0.459 244 R N 3.220 123.678 120.500 -0.069 0.000 2.412 244 R HA 0.233 4.573 4.340 0.000 0.000 0.304 244 R C -1.199 175.052 176.300 -0.082 0.000 1.066 244 R CA -0.534 55.585 56.100 0.032 0.000 0.923 244 R CB 0.084 30.384 30.300 -0.001 0.000 1.156 244 R HN 0.154 nan 8.270 nan 0.000 0.513 245 F N 1.644 121.677 119.950 0.138 0.000 2.378 245 F HA 0.441 4.968 4.527 0.000 0.000 0.325 245 F C 0.410 176.250 175.800 0.066 0.000 1.097 245 F CA -0.376 57.691 58.000 0.111 0.000 1.079 245 F CB 1.378 40.470 39.000 0.154 0.000 1.240 245 F HN 0.453 nan 8.300 nan 0.000 0.519 246 E N 0.739 121.092 120.200 0.254 0.000 2.397 246 E HA 0.633 4.983 4.350 0.000 0.000 0.293 246 E C -1.899 174.770 176.600 0.115 0.000 0.930 246 E CA -0.580 55.895 56.400 0.124 0.000 0.793 246 E CB 1.474 31.228 29.700 0.089 0.000 1.259 246 E HN 0.752 nan 8.360 nan 0.000 0.406 247 A N 4.132 126.956 122.820 0.006 0.000 2.356 247 A HA 0.691 5.011 4.320 0.000 0.000 0.323 247 A C -1.229 176.249 177.584 -0.176 0.000 1.119 247 A CA -0.562 51.492 52.037 0.029 0.000 0.790 247 A CB 1.060 20.093 19.000 0.055 0.000 1.273 247 A HN 0.672 nan 8.150 nan 0.000 0.452 248 H N 1.135 120.236 119.070 0.052 0.000 2.658 248 H HA 0.430 4.986 4.556 0.000 0.000 0.337 248 H C -1.541 173.809 175.328 0.037 0.000 1.009 248 H CA -0.310 55.763 56.048 0.041 0.000 1.231 248 H CB 1.603 31.386 29.762 0.036 0.000 1.508 248 H HN 0.422 nan 8.280 nan 0.000 0.517 249 I N 2.490 123.126 120.570 0.110 0.000 2.359 249 I HA 0.019 4.189 4.170 0.000 0.000 0.284 249 I C 0.760 176.925 176.117 0.081 0.000 1.018 249 I CA -0.265 61.084 61.300 0.081 0.000 1.173 249 I CB 1.211 39.242 38.000 0.051 0.000 1.326 249 I HN 0.492 nan 8.210 nan 0.000 0.462 250 E N 4.902 125.148 120.200 0.077 0.000 2.829 250 E HA -0.031 4.319 4.350 0.000 0.000 0.264 250 E C 1.375 178.011 176.600 0.059 0.000 0.922 250 E CA 1.279 57.718 56.400 0.065 0.000 0.960 250 E CB 0.262 29.992 29.700 0.049 0.000 0.918 250 E HN 0.960 nan 8.360 nan 0.000 0.497 251 G N 3.614 112.450 108.800 0.061 0.000 2.189 251 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 251 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 251 G C 0.713 175.652 174.900 0.065 0.000 0.975 251 G CA 0.757 45.892 45.100 0.059 0.000 0.644 251 G HN 0.593 nan 8.290 nan 0.000 0.537 252 I N -0.746 119.863 120.570 0.064 0.000 3.345 252 I HA 0.561 4.731 4.170 0.000 0.000 0.258 252 I C 1.483 177.632 176.117 0.054 0.000 1.134 252 I CA 0.826 62.164 61.300 0.064 0.000 1.457 252 I CB 0.617 38.652 38.000 0.059 0.000 1.425 252 I HN 0.625 nan 8.210 nan 0.000 0.461 253 G N 0.373 109.201 108.800 0.047 0.000 2.333 253 G HA2 0.339 4.299 3.960 0.000 0.000 0.288 253 G HA3 0.339 4.299 3.960 0.000 0.000 0.288 253 G C -1.510 173.382 174.900 -0.012 0.000 1.286 253 G CA 0.088 45.204 45.100 0.026 0.000 0.865 253 G HN 0.289 nan 8.290 nan 0.000 0.506 254 S N -1.620 114.036 115.700 -0.074 0.000 2.599 254 S HA 0.862 5.333 4.470 0.000 0.000 0.287 254 S C -0.888 173.626 174.600 -0.142 0.000 1.105 254 S CA -0.502 57.565 58.200 -0.221 0.000 0.899 254 S CB 1.960 64.896 63.200 -0.439 0.000 1.100 254 S HN 1.675 nan 8.310 nan 0.000 0.482 255 V N 0.172 119.998 119.914 -0.146 0.000 2.709 255 V HA 0.944 5.064 4.120 0.000 0.000 0.308 255 V C -0.075 175.995 176.094 -0.040 0.000 1.062 255 V CA -0.659 61.607 62.300 -0.058 0.000 0.901 255 V CB 1.054 32.872 31.823 -0.008 0.000 1.003 255 V HN 1.385 nan 8.190 nan 0.000 0.425 256 A N 2.724 125.536 122.820 -0.013 0.000 2.435 256 A HA 1.061 5.381 4.320 0.000 0.000 0.304 256 A C -0.467 177.123 177.584 0.009 0.000 1.064 256 A CA -0.260 51.788 52.037 0.019 0.000 0.727 256 A CB 2.038 21.042 19.000 0.007 0.000 1.284 256 A HN 2.052 nan 8.150 nan 0.000 0.415 257 A N 0.940 123.780 122.820 0.032 0.000 2.488 257 A HA 0.781 5.101 4.320 0.000 0.000 0.295 257 A C -0.556 176.994 177.584 -0.057 0.000 1.045 257 A CA -0.372 51.612 52.037 -0.089 0.000 0.703 257 A CB 1.252 20.149 19.000 -0.173 0.000 1.271 257 A HN 0.972 nan 8.150 nan 0.000 0.400 258 T N 1.811 116.262 114.554 -0.172 0.000 2.807 258 T HA 0.627 4.978 4.350 0.000 0.000 0.279 258 T C -0.806 173.773 174.700 -0.201 0.000 0.993 258 T CA -0.035 62.031 62.100 -0.056 0.000 0.970 258 T CB 0.497 69.354 68.868 -0.017 0.000 0.950 258 T HN 0.337 nan 8.240 nan 0.000 0.441 259 F N 2.412 122.419 119.950 0.095 0.000 2.408 259 F HA 0.442 4.970 4.527 0.000 0.000 0.344 259 F C 1.516 177.364 175.800 0.079 0.000 1.112 259 F CA -0.676 57.394 58.000 0.117 0.000 1.096 259 F CB 1.214 40.365 39.000 0.252 0.000 1.129 259 F HN 0.666 nan 8.300 nan 0.000 0.486 260 S N 1.866 117.699 115.700 0.222 0.000 2.618 260 S HA 0.536 5.006 4.470 0.000 0.000 0.254 260 S C 0.088 174.770 174.600 0.137 0.000 1.284 260 S CA -0.655 57.630 58.200 0.141 0.000 0.975 260 S CB 0.652 63.923 63.200 0.117 0.000 1.022 260 S HN 0.539 nan 8.310 nan 0.000 0.571 261 S N 0.000 115.749 115.700 0.082 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.214 58.200 0.023 0.000 1.107 261 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517