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 1kqa_1_A DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 M N 3.315 122.912 119.600 -0.005 0.000 2.331 3 M HA 0.270 4.751 4.480 0.002 0.000 0.249 3 M C -2.689 173.601 176.300 -0.016 0.000 1.010 3 M CA -1.067 54.225 55.300 -0.014 0.000 0.939 3 M CB 1.918 34.508 32.600 -0.016 0.000 2.126 3 M HN 0.279 nan 8.290 nan 0.000 0.472 4 P HA 0.111 nan 4.420 nan 0.000 0.272 4 P C 0.690 177.965 177.300 -0.041 0.000 1.243 4 P CA -0.275 62.809 63.100 -0.027 0.000 0.803 4 P CB 0.504 32.182 31.700 -0.037 0.000 0.974 5 M N -0.384 119.197 119.600 -0.032 0.000 2.319 5 M HA -0.070 4.411 4.480 0.002 0.000 0.265 5 M C 1.777 177.963 176.300 -0.190 0.000 1.068 5 M CA 1.585 56.858 55.300 -0.045 0.000 1.118 5 M CB -1.990 30.628 32.600 0.029 0.000 1.395 5 M HN 0.314 nan 8.290 nan 0.000 0.435 6 T N 0.490 114.945 114.554 -0.165 0.000 2.708 6 T HA -0.157 4.194 4.350 0.002 0.000 0.266 6 T C 1.792 176.335 174.700 -0.261 0.000 1.037 6 T CA 1.532 63.499 62.100 -0.223 0.000 1.146 6 T CB -0.084 68.699 68.868 -0.142 0.000 0.865 6 T HN 0.432 nan 8.240 nan 0.000 0.435 7 E N 0.276 120.368 120.200 -0.180 0.000 2.208 7 E HA -0.000 4.351 4.350 0.002 0.000 0.193 7 E C 2.528 179.017 176.600 -0.186 0.000 0.988 7 E CA 0.527 56.832 56.400 -0.158 0.000 0.828 7 E CB 0.074 29.718 29.700 -0.093 0.000 0.763 7 E HN 0.341 nan 8.360 nan 0.000 0.478 8 R N 0.169 120.558 120.500 -0.185 0.000 2.092 8 R HA -0.060 4.281 4.340 0.002 0.000 0.231 8 R C 2.275 178.403 176.300 -0.287 0.000 1.119 8 R CA 1.008 57.018 56.100 -0.151 0.000 0.970 8 R CB -0.253 30.025 30.300 -0.037 0.000 0.864 8 R HN 0.229 nan 8.270 nan 0.000 0.440 9 I N 0.226 120.449 120.570 -0.578 0.000 2.252 9 I HA -0.244 3.927 4.170 0.002 0.000 0.245 9 I C 2.618 178.229 176.117 -0.843 0.000 1.102 9 I CA 1.243 61.998 61.300 -0.908 0.000 1.385 9 I CB -0.284 36.950 38.000 -1.278 0.000 1.064 9 I HN 0.086 nan 8.210 nan 0.000 0.414 10 R N 0.811 120.891 120.500 -0.700 0.000 2.096 10 R HA -0.097 4.244 4.340 0.002 0.000 0.235 10 R C 2.290 178.455 176.300 -0.226 0.000 1.127 10 R CA 1.424 57.229 56.100 -0.492 0.000 0.968 10 R CB -0.227 29.923 30.300 -0.250 0.000 0.861 10 R HN 0.378 nan 8.270 nan 0.000 0.440 11 A N -0.767 121.936 122.820 -0.196 0.000 2.167 11 A HA 0.137 4.458 4.320 0.002 0.000 0.214 11 A C 1.472 179.017 177.584 -0.065 0.000 1.151 11 A CA 1.031 53.017 52.037 -0.085 0.000 0.735 11 A CB -0.158 18.805 19.000 -0.061 0.000 0.802 11 A HN 0.516 nan 8.150 nan 0.000 0.467 12 G N -0.940 107.740 108.800 -0.199 0.000 2.176 12 G HA2 -0.265 3.696 3.960 0.002 0.000 0.253 12 G HA3 -0.265 3.696 3.960 0.002 0.000 0.253 12 G C 0.277 175.110 174.900 -0.113 0.000 0.979 12 G CA 0.583 45.485 45.100 -0.329 0.000 0.641 12 G HN 0.610 nan 8.290 nan 0.000 0.530 13 K N -0.022 120.367 120.400 -0.017 0.000 2.138 13 K HA 0.635 4.956 4.320 0.002 0.000 0.251 13 K C 1.118 177.824 176.600 0.176 0.000 1.015 13 K CA -0.713 55.620 56.287 0.078 0.000 0.917 13 K CB 0.785 33.316 32.500 0.052 0.000 1.021 13 K HN 0.212 nan 8.250 nan 0.000 0.485 14 L N 2.362 123.691 121.223 0.178 0.000 2.483 14 L HA 0.210 4.551 4.340 0.002 0.000 0.275 14 L C 0.012 177.021 176.870 0.231 0.000 1.220 14 L CA 0.137 55.083 54.840 0.176 0.000 0.833 14 L CB -0.293 41.836 42.059 0.115 0.000 1.102 14 L HN 0.605 nan 8.230 nan 0.000 0.490 15 F N -0.848 119.111 119.950 0.015 0.000 2.831 15 F HA 0.770 5.298 4.527 0.002 0.000 0.318 15 F C -0.772 175.037 175.800 0.016 0.000 1.174 15 F CA -0.939 57.059 58.000 -0.004 0.000 0.918 15 F CB 1.603 40.576 39.000 -0.045 0.000 1.364 15 F HN 0.414 nan 8.300 nan 0.000 0.475 16 T N -1.708 112.944 114.554 0.164 0.000 2.916 16 T HA 0.490 4.841 4.350 0.002 0.000 0.305 16 T C -1.384 173.466 174.700 0.250 0.000 1.119 16 T CA -0.512 61.625 62.100 0.062 0.000 1.008 16 T CB 1.827 70.718 68.868 0.039 0.000 1.129 16 T HN 0.797 nan 8.240 nan 0.000 0.480 17 D N 1.688 122.214 120.400 0.210 0.000 2.755 17 D HA 0.186 4.827 4.640 0.002 0.000 0.257 17 D C 0.398 176.788 176.300 0.150 0.000 1.291 17 D CA -0.613 53.531 54.000 0.239 0.000 0.836 17 D CB 0.151 41.152 40.800 0.334 0.000 1.059 17 D HN 0.351 nan 8.370 nan 0.000 0.486 18 M N 1.030 120.692 119.600 0.104 0.000 2.859 18 M HA 0.268 4.749 4.480 0.002 0.000 0.297 18 M C -0.296 176.042 176.300 0.062 0.000 1.268 18 M CA -0.392 54.951 55.300 0.072 0.000 1.003 18 M CB -0.642 31.988 32.600 0.050 0.000 1.308 18 M HN 0.399 nan 8.290 nan 0.000 0.502 19 C N -3.235 116.108 119.300 0.071 0.000 3.249 19 C HA 0.491 4.952 4.460 0.002 0.000 0.350 19 C C 0.315 175.335 174.990 0.050 0.000 1.431 19 C CA -0.876 58.173 59.018 0.053 0.000 1.209 19 C CB 1.489 29.255 27.740 0.044 0.000 1.546 19 C HN 0.727 nan 8.230 nan 0.000 0.450 20 E N -0.042 120.178 120.200 0.032 0.000 2.791 20 E HA -0.133 4.219 4.350 0.002 0.000 0.271 20 E C 1.187 177.803 176.600 0.026 0.000 1.044 20 E CA 1.373 57.784 56.400 0.019 0.000 0.814 20 E CB -1.760 27.942 29.700 0.004 0.000 1.400 20 E HN 2.468 nan 8.360 nan 0.000 0.423 21 G N -0.523 108.301 108.800 0.040 0.000 2.212 21 G HA2 -0.412 3.550 3.960 0.002 0.000 0.266 21 G HA3 -0.412 3.550 3.960 0.002 0.000 0.266 21 G C 0.913 175.865 174.900 0.086 0.000 0.978 21 G CA 0.606 45.736 45.100 0.051 0.000 0.632 21 G HN 0.287 nan 8.290 nan 0.000 0.537 22 L N 0.709 121.997 121.223 0.108 0.000 1.971 22 L HA -0.105 4.236 4.340 0.002 0.000 0.215 22 L C 0.620 177.622 176.870 0.220 0.000 1.072 22 L CA 2.491 57.457 54.840 0.210 0.000 0.758 22 L CB -1.501 40.689 42.059 0.218 0.000 0.889 22 L HN 0.208 nan 8.230 nan 0.000 0.433 23 P HA -0.217 nan 4.420 nan 0.000 0.217 23 P C 1.253 178.591 177.300 0.063 0.000 1.158 23 P CA 1.535 64.681 63.100 0.077 0.000 0.887 23 P CB 0.037 31.771 31.700 0.056 0.000 0.792 24 E N -0.915 119.327 120.200 0.071 0.000 2.150 24 E HA -0.150 4.201 4.350 0.002 0.000 0.193 24 E C 1.970 178.618 176.600 0.079 0.000 0.985 24 E CA 0.955 57.390 56.400 0.058 0.000 0.814 24 E CB -0.372 29.356 29.700 0.047 0.000 0.752 24 E HN 0.208 nan 8.360 nan 0.000 0.466 25 K N 0.533 121.011 120.400 0.130 0.000 2.057 25 K HA -0.069 4.252 4.320 0.002 0.000 0.206 25 K C 2.104 178.807 176.600 0.170 0.000 1.050 25 K CA 0.974 57.370 56.287 0.182 0.000 0.935 25 K CB 0.094 32.761 32.500 0.279 0.000 0.715 25 K HN -0.070 nan 8.250 nan 0.000 0.439 26 R N 0.246 120.793 120.500 0.078 0.000 2.091 26 R HA -0.170 4.171 4.340 0.002 0.000 0.238 26 R C 2.321 178.606 176.300 -0.026 0.000 1.136 26 R CA 1.480 57.492 56.100 -0.146 0.000 0.959 26 R CB -0.388 29.751 30.300 -0.267 0.000 0.856 26 R HN 0.172 nan 8.270 nan 0.000 0.437 27 L N 0.944 122.172 121.223 0.008 0.000 2.046 27 L HA -0.216 4.125 4.340 0.002 0.000 0.208 27 L C 2.811 179.707 176.870 0.042 0.000 1.077 27 L CA 2.402 57.252 54.840 0.017 0.000 0.747 27 L CB -0.679 41.388 42.059 0.013 0.000 0.896 27 L HN 0.075 nan 8.230 nan 0.000 0.432 28 R N -0.158 120.376 120.500 0.057 0.000 2.083 28 R HA -0.074 4.267 4.340 0.002 0.000 0.237 28 R C 2.241 178.597 176.300 0.093 0.000 1.137 28 R CA 1.776 57.915 56.100 0.065 0.000 0.951 28 R CB -2.414 27.924 30.300 0.063 0.000 0.851 28 R HN 0.625 nan 8.270 nan 0.000 0.434 29 G N 0.826 109.704 108.800 0.131 0.000 2.402 29 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 29 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 29 G C 1.678 176.755 174.900 0.295 0.000 1.162 29 G CA 0.805 46.047 45.100 0.238 0.000 0.777 29 G HN 0.584 nan 8.290 nan 0.000 0.539 30 K N 0.094 120.591 120.400 0.162 0.000 2.365 30 K HA 0.020 4.341 4.320 0.002 0.000 0.199 30 K C 2.470 179.132 176.600 0.103 0.000 1.045 30 K CA 0.976 57.308 56.287 0.076 0.000 0.962 30 K CB -0.006 32.512 32.500 0.029 0.000 0.759 30 K HN 0.180 nan 8.250 nan 0.000 0.469 31 T N 1.719 116.335 114.554 0.104 0.000 2.851 31 T HA -0.001 4.350 4.350 0.002 0.000 0.262 31 T C 1.808 176.605 174.700 0.163 0.000 1.043 31 T CA 0.817 62.983 62.100 0.109 0.000 1.140 31 T CB -0.014 68.894 68.868 0.066 0.000 0.872 31 T HN 0.099 nan 8.240 nan 0.000 0.446 32 L N 0.658 121.965 121.223 0.141 0.000 2.156 32 L HA 0.046 4.387 4.340 0.002 0.000 0.208 32 L C 2.608 179.571 176.870 0.155 0.000 1.095 32 L CA 0.925 55.846 54.840 0.134 0.000 0.770 32 L CB -0.549 41.563 42.059 0.088 0.000 0.914 32 L HN 0.297 nan 8.230 nan 0.000 0.439 33 M N -0.774 118.905 119.600 0.133 0.000 2.065 33 M HA -0.307 4.174 4.480 0.002 0.000 0.259 33 M C 2.483 178.836 176.300 0.088 0.000 1.069 33 M CA 2.035 57.327 55.300 -0.014 0.000 1.110 33 M CB -0.375 32.026 32.600 -0.332 0.000 1.328 33 M HN 0.181 nan 8.290 nan 0.000 0.405 34 Y N 1.362 121.692 120.300 0.050 0.000 2.081 34 Y HA -0.310 4.241 4.550 0.002 0.000 0.280 34 Y C 1.991 178.000 175.900 0.182 0.000 1.163 34 Y CA 2.608 60.790 58.100 0.137 0.000 1.135 34 Y CB -0.490 38.018 38.460 0.081 0.000 0.970 34 Y HN 0.418 nan 8.280 nan 0.000 0.498 35 E N -0.804 119.526 120.200 0.217 0.000 2.118 35 E HA -0.255 4.096 4.350 0.002 0.000 0.195 35 E C 2.023 178.650 176.600 0.046 0.000 0.992 35 E CA 1.445 57.915 56.400 0.117 0.000 0.804 35 E CB -0.517 29.282 29.700 0.165 0.000 0.741 35 E HN 0.566 nan 8.360 nan 0.000 0.458 36 F N 2.328 122.238 119.950 -0.066 0.000 2.084 36 F HA -0.157 4.371 4.527 0.002 0.000 0.296 36 F C 1.892 177.586 175.800 -0.176 0.000 1.111 36 F CA 1.349 59.284 58.000 -0.109 0.000 1.224 36 F CB -0.094 38.831 39.000 -0.126 0.000 0.991 36 F HN -0.100 nan 8.300 nan 0.000 0.471 37 N N -0.532 118.110 118.700 -0.097 0.000 2.289 37 N HA -0.161 4.580 4.740 0.002 0.000 0.184 37 N C 1.132 176.308 175.510 -0.557 0.000 1.016 37 N CA 1.254 54.104 53.050 -0.333 0.000 0.872 37 N CB -0.585 37.705 38.487 -0.327 0.000 0.973 37 N HN 0.497 nan 8.380 nan 0.000 0.433 38 H N -0.682 118.164 119.070 -0.372 0.000 2.505 38 H HA 0.184 4.741 4.556 0.002 0.000 0.289 38 H C 0.279 175.478 175.328 -0.215 0.000 1.052 38 H CA -0.153 55.696 56.048 -0.333 0.000 1.156 38 H CB 0.276 29.724 29.762 -0.525 0.000 1.507 38 H HN 0.107 nan 8.280 nan 0.000 0.548 39 S N 0.374 115.971 115.700 -0.173 0.000 2.584 39 S HA 0.030 4.502 4.470 0.002 0.000 0.273 39 S C 0.097 174.648 174.600 -0.081 0.000 1.311 39 S CA -0.692 57.444 58.200 -0.107 0.000 1.034 39 S CB 1.587 64.681 63.200 -0.176 0.000 0.939 39 S HN 0.375 nan 8.310 nan 0.000 0.513 40 H N 3.338 122.365 119.070 -0.072 0.000 2.764 40 H HA 0.169 4.727 4.556 0.002 0.000 0.341 40 H C -1.512 173.792 175.328 -0.040 0.000 1.072 40 H CA -1.416 54.605 56.048 -0.045 0.000 1.444 40 H CB 1.212 30.962 29.762 -0.020 0.000 1.458 40 H HN 0.509 nan 8.280 nan 0.000 0.572 41 P HA -0.169 nan 4.420 nan 0.000 0.222 41 P C 1.181 178.497 177.300 0.027 0.000 1.142 41 P CA 1.371 64.395 63.100 -0.128 0.000 0.788 41 P CB 0.125 31.720 31.700 -0.174 0.000 0.767 42 S N -1.316 114.487 115.700 0.171 0.000 2.501 42 S HA 0.019 4.490 4.470 0.002 0.000 0.220 42 S C 1.115 175.787 174.600 0.119 0.000 0.997 42 S CA -0.046 58.256 58.200 0.170 0.000 0.919 42 S CB -0.781 62.560 63.200 0.236 0.000 0.778 42 S HN 0.160 nan 8.310 nan 0.000 0.523 43 E N 1.995 122.268 120.200 0.123 0.000 2.860 43 E HA 0.130 4.481 4.350 0.002 0.000 0.318 43 E C 0.682 177.335 176.600 0.087 0.000 1.481 43 E CA -0.269 56.181 56.400 0.083 0.000 1.613 43 E CB -0.054 29.686 29.700 0.067 0.000 1.279 43 E HN 0.316 nan 8.360 nan 0.000 0.489 44 V N 1.279 121.248 119.914 0.090 0.000 2.233 44 V HA -0.320 3.801 4.120 0.002 0.000 0.247 44 V C 1.850 178.022 176.094 0.131 0.000 1.050 44 V CA 1.947 64.315 62.300 0.114 0.000 1.010 44 V CB -0.302 31.552 31.823 0.051 0.000 0.637 44 V HN 0.387 nan 8.190 nan 0.000 0.444 45 E N 0.284 120.538 120.200 0.090 0.000 2.033 45 E HA -0.271 4.080 4.350 0.002 0.000 0.199 45 E C 2.144 178.809 176.600 0.108 0.000 1.011 45 E CA 1.653 58.107 56.400 0.089 0.000 0.815 45 E CB -0.455 29.281 29.700 0.061 0.000 0.755 45 E HN 0.401 nan 8.360 nan 0.000 0.451 46 K N 1.069 121.525 120.400 0.093 0.000 2.059 46 K HA -0.153 4.168 4.320 0.002 0.000 0.212 46 K C 1.949 178.631 176.600 0.138 0.000 1.050 46 K CA 1.649 57.994 56.287 0.095 0.000 0.927 46 K CB -0.142 32.401 32.500 0.073 0.000 0.714 46 K HN 0.016 nan 8.250 nan 0.000 0.447 47 R N 0.102 120.697 120.500 0.158 0.000 2.105 47 R HA -0.126 4.215 4.340 0.002 0.000 0.239 47 R C 2.367 178.869 176.300 0.336 0.000 1.135 47 R CA 1.726 57.971 56.100 0.243 0.000 0.967 47 R CB -0.244 30.178 30.300 0.202 0.000 0.861 47 R HN 0.426 nan 8.270 nan 0.000 0.442 48 E N 0.194 120.568 120.200 0.289 0.000 2.072 48 E HA -0.130 4.221 4.350 0.002 0.000 0.190 48 E C 2.099 178.797 176.600 0.164 0.000 0.982 48 E CA 1.521 58.079 56.400 0.263 0.000 0.803 48 E CB 0.115 29.950 29.700 0.226 0.000 0.755 48 E HN 0.324 nan 8.360 nan 0.000 0.453 49 S N 0.496 116.274 115.700 0.130 0.000 2.406 49 S HA -0.072 4.399 4.470 0.002 0.000 0.228 49 S C 2.025 176.658 174.600 0.056 0.000 1.020 49 S CA 0.483 58.732 58.200 0.082 0.000 0.965 49 S CB -0.315 62.927 63.200 0.070 0.000 0.798 49 S HN 0.163 nan 8.310 nan 0.000 0.488 50 L N 0.653 121.929 121.223 0.088 0.000 2.141 50 L HA 0.057 4.398 4.340 0.002 0.000 0.209 50 L C 2.496 179.295 176.870 -0.120 0.000 1.094 50 L CA 0.954 55.820 54.840 0.042 0.000 0.763 50 L CB -0.471 41.700 42.059 0.186 0.000 0.908 50 L HN 0.331 nan 8.230 nan 0.000 0.437 51 I N 0.517 121.024 120.570 -0.106 0.000 2.142 51 I HA -0.308 3.863 4.170 0.002 0.000 0.240 51 I C 3.047 179.052 176.117 -0.187 0.000 1.078 51 I CA 1.707 62.856 61.300 -0.253 0.000 1.343 51 I CB -0.574 37.409 38.000 -0.029 0.000 1.046 51 I HN 0.196 nan 8.210 nan 0.000 0.405 52 K N 0.481 120.855 120.400 -0.043 0.000 2.362 52 K HA -0.142 4.179 4.320 0.002 0.000 0.200 52 K C 1.780 178.341 176.600 -0.065 0.000 1.046 52 K CA 1.308 57.585 56.287 -0.015 0.000 0.952 52 K CB -0.675 31.840 32.500 0.025 0.000 0.753 52 K HN 0.481 nan 8.250 nan 0.000 0.466 53 E N -0.602 119.535 120.200 -0.105 0.000 2.042 53 E HA 0.044 4.396 4.350 0.002 0.000 0.189 53 E C 2.283 178.770 176.600 -0.189 0.000 0.974 53 E CA 0.838 57.174 56.400 -0.106 0.000 0.806 53 E CB -0.060 29.599 29.700 -0.067 0.000 0.769 53 E HN 0.562 nan 8.360 nan 0.000 0.451 54 M N 0.288 119.679 119.600 -0.349 0.000 2.065 54 M HA -0.118 4.364 4.480 0.002 0.000 0.259 54 M C 0.352 176.280 176.300 -0.620 0.000 1.069 54 M CA 1.258 56.225 55.300 -0.555 0.000 1.110 54 M CB -0.249 31.812 32.600 -0.899 0.000 1.328 54 M HN -0.088 nan 8.290 nan 0.000 0.405 55 F N -0.766 118.998 119.950 -0.309 0.000 2.378 55 F HA 0.384 4.913 4.527 0.002 0.000 0.325 55 F C 1.293 176.910 175.800 -0.304 0.000 1.097 55 F CA -0.939 56.848 58.000 -0.356 0.000 1.079 55 F CB 0.060 38.864 39.000 -0.327 0.000 1.240 55 F HN -0.032 nan 8.300 nan 0.000 0.519 56 A N 0.712 123.419 122.820 -0.188 0.000 1.877 56 A HA 0.030 4.351 4.320 0.002 0.000 0.216 56 A C 0.829 178.268 177.584 -0.243 0.000 1.186 56 A CA 1.641 53.482 52.037 -0.327 0.000 0.620 56 A CB -0.593 17.950 19.000 -0.762 0.000 0.822 56 A HN 0.652 nan 8.150 nan 0.000 0.443 57 T N -1.187 113.217 114.554 -0.250 0.000 2.912 57 T HA 0.567 4.918 4.350 0.002 0.000 0.299 57 T C -1.407 173.265 174.700 -0.047 0.000 1.052 57 T CA -0.318 61.728 62.100 -0.091 0.000 0.996 57 T CB 1.943 70.808 68.868 -0.004 0.000 1.070 57 T HN 0.228 nan 8.240 nan 0.000 0.465 58 V N 1.681 121.599 119.914 0.006 0.000 2.668 58 V HA 0.745 4.866 4.120 0.002 0.000 0.304 58 V C 0.641 176.763 176.094 0.048 0.000 1.071 58 V CA -1.008 61.313 62.300 0.036 0.000 0.894 58 V CB 1.828 33.717 31.823 0.110 0.000 1.008 58 V HN 1.029 nan 8.190 nan 0.000 0.425 59 G N 2.406 111.236 108.800 0.051 0.000 2.588 59 G HA2 0.502 4.463 3.960 0.002 0.000 0.281 59 G HA3 0.502 4.463 3.960 0.002 0.000 0.281 59 G C -0.042 174.912 174.900 0.091 0.000 1.236 59 G CA -0.433 44.704 45.100 0.062 0.000 0.969 59 G HN 0.946 nan 8.290 nan 0.000 0.504 60 E N -0.543 119.705 120.200 0.080 0.000 2.398 60 E HA 0.052 4.403 4.350 0.002 0.000 0.263 60 E C -0.387 176.280 176.600 0.112 0.000 1.046 60 E CA -0.164 56.288 56.400 0.086 0.000 0.908 60 E CB 0.268 30.005 29.700 0.062 0.000 0.963 60 E HN 0.410 nan 8.360 nan 0.000 0.431 61 N N -0.435 118.340 118.700 0.123 0.000 2.780 61 N HA -0.165 4.576 4.740 0.002 0.000 0.248 61 N C -1.080 174.561 175.510 0.219 0.000 1.102 61 N CA 1.099 54.233 53.050 0.141 0.000 0.697 61 N CB -1.810 36.734 38.487 0.096 0.000 1.028 61 N HN 0.692 nan 8.380 nan 0.000 0.554 62 A N -0.122 122.863 122.820 0.274 0.000 2.327 62 A HA 0.599 4.920 4.320 0.002 0.000 0.283 62 A C -0.255 177.617 177.584 0.480 0.000 1.127 62 A CA -0.369 51.893 52.037 0.374 0.000 0.810 62 A CB 0.962 20.181 19.000 0.366 0.000 1.066 62 A HN 0.401 nan 8.150 nan 0.000 0.492 63 W N 3.151 124.547 121.300 0.161 0.000 2.900 63 W HA 0.532 5.193 4.660 0.002 0.000 0.336 63 W C -2.288 174.206 176.519 -0.042 0.000 1.064 63 W CA -0.489 56.928 57.345 0.121 0.000 1.237 63 W CB 1.963 31.544 29.460 0.201 0.000 1.391 63 W HN 0.483 nan 8.180 nan 0.000 0.468 64 V N 5.316 124.689 119.914 -0.902 0.000 2.407 64 V HA 0.180 4.301 4.120 0.002 0.000 0.291 64 V C 0.021 175.555 176.094 -0.934 0.000 1.018 64 V CA -0.722 61.161 62.300 -0.696 0.000 0.842 64 V CB 1.604 33.281 31.823 -0.242 0.000 0.996 64 V HN 0.376 nan 8.190 nan 0.000 0.426 65 E N 6.289 126.063 120.200 -0.709 0.000 2.180 65 E HA 0.300 4.652 4.350 0.002 0.000 0.283 65 E C -2.458 174.034 176.600 -0.180 0.000 1.061 65 E CA -1.971 54.156 56.400 -0.456 0.000 0.861 65 E CB 1.561 30.905 29.700 -0.593 0.000 1.056 65 E HN 0.397 nan 8.360 nan 0.000 0.407 66 P HA 0.118 nan 4.420 nan 0.000 0.270 66 P C -2.449 174.894 177.300 0.072 0.000 1.223 66 P CA -1.101 61.978 63.100 -0.034 0.000 0.785 66 P CB -0.044 31.423 31.700 -0.388 0.000 0.923 67 P HA 0.200 nan 4.420 nan 0.000 0.279 67 P C -1.056 176.086 177.300 -0.262 0.000 1.252 67 P CA -0.200 62.783 63.100 -0.193 0.000 0.811 67 P CB 0.922 32.437 31.700 -0.308 0.000 1.035 68 V N 2.512 122.168 119.914 -0.430 0.000 2.735 68 V HA 0.543 4.664 4.120 0.002 0.000 0.310 68 V C -1.582 174.043 176.094 -0.782 0.000 1.061 68 V CA -0.663 61.418 62.300 -0.364 0.000 0.913 68 V CB 1.246 33.000 31.823 -0.115 0.000 1.005 68 V HN 0.355 nan 8.190 nan 0.000 0.428 69 Y N 7.000 127.255 120.300 -0.075 0.000 2.391 69 Y HA 0.817 5.369 4.550 0.002 0.000 0.341 69 Y C -0.236 175.619 175.900 -0.075 0.000 0.965 69 Y CA -0.966 57.015 58.100 -0.199 0.000 1.067 69 Y CB 1.867 40.279 38.460 -0.080 0.000 1.199 69 Y HN 0.720 nan 8.280 nan 0.000 0.450 70 F N -2.412 117.658 119.950 0.199 0.000 2.779 70 F HA 0.670 5.198 4.527 0.002 0.000 0.316 70 F C 0.080 175.935 175.800 0.091 0.000 1.164 70 F CA -1.402 56.688 58.000 0.149 0.000 0.924 70 F CB 0.827 39.928 39.000 0.169 0.000 1.348 70 F HN 0.171 nan 8.300 nan 0.000 0.467 71 S N -0.871 115.080 115.700 0.419 0.000 2.427 71 S HA 0.104 4.575 4.470 0.002 0.000 0.224 71 S C 0.889 175.469 174.600 -0.034 0.000 1.047 71 S CA 0.982 59.250 58.200 0.112 0.000 0.953 71 S CB -0.137 63.091 63.200 0.048 0.000 0.824 71 S HN 0.741 nan 8.310 nan 0.000 0.502 72 Y N -0.113 120.360 120.300 0.288 0.000 2.652 72 Y HA 0.394 4.945 4.550 0.002 0.000 0.275 72 Y C 2.160 178.014 175.900 -0.077 0.000 1.133 72 Y CA 0.153 58.338 58.100 0.142 0.000 1.246 72 Y CB -0.174 38.325 38.460 0.065 0.000 1.334 72 Y HN 0.321 nan 8.280 nan 0.000 0.493 73 G N 0.224 108.905 108.800 -0.198 0.000 2.458 73 G HA2 -0.399 3.562 3.960 0.002 0.000 0.237 73 G HA3 -0.399 3.562 3.960 0.002 0.000 0.237 73 G C 1.254 175.991 174.900 -0.272 0.000 1.113 73 G CA 0.872 45.475 45.100 -0.828 0.000 0.655 73 G HN 0.500 nan 8.290 nan 0.000 0.513 74 S N 0.454 116.076 115.700 -0.131 0.000 2.660 74 S HA 0.197 4.668 4.470 0.002 0.000 0.223 74 S C 1.282 175.804 174.600 -0.130 0.000 0.963 74 S CA 0.944 59.073 58.200 -0.118 0.000 0.932 74 S CB 0.083 63.248 63.200 -0.058 0.000 0.775 74 S HN 0.492 nan 8.310 nan 0.000 0.531 75 N N 0.899 119.548 118.700 -0.085 0.000 2.205 75 N HA 0.363 5.104 4.740 0.002 0.000 0.201 75 N C -0.477 175.008 175.510 -0.041 0.000 1.128 75 N CA 0.049 53.076 53.050 -0.039 0.000 0.867 75 N CB 0.537 39.025 38.487 0.001 0.000 0.996 75 N HN 0.463 nan 8.380 nan 0.000 0.503 76 I N 1.093 121.562 120.570 -0.169 0.000 2.359 76 I HA 0.184 4.355 4.170 0.002 0.000 0.294 76 I C -0.067 175.823 176.117 -0.378 0.000 0.987 76 I CA -0.475 60.692 61.300 -0.221 0.000 1.225 76 I CB 1.085 38.867 38.000 -0.364 0.000 1.366 76 I HN -0.097 nan 8.210 nan 0.000 0.466 77 H N 6.982 125.901 119.070 -0.253 0.000 2.589 77 H HA 0.552 5.109 4.556 0.002 0.000 0.335 77 H C -0.814 174.334 175.328 -0.299 0.000 1.019 77 H CA -0.576 55.340 56.048 -0.219 0.000 1.213 77 H CB 2.230 31.898 29.762 -0.158 0.000 1.472 77 H HN 0.384 nan 8.280 nan 0.000 0.508 78 I N 1.660 122.087 120.570 -0.239 0.000 2.530 78 I HA 0.285 4.457 4.170 0.002 0.000 0.297 78 I C 1.182 177.208 176.117 -0.153 0.000 1.011 78 I CA -0.463 60.631 61.300 -0.344 0.000 1.107 78 I CB 2.049 39.678 38.000 -0.618 0.000 1.285 78 I HN 0.636 nan 8.210 nan 0.000 0.436 79 G N 4.551 113.284 108.800 -0.112 0.000 2.580 79 G HA2 0.343 4.304 3.960 0.002 0.000 0.225 79 G HA3 0.343 4.304 3.960 0.002 0.000 0.225 79 G C -0.203 174.722 174.900 0.041 0.000 1.521 79 G CA -0.484 44.607 45.100 -0.016 0.000 1.068 79 G HN 0.703 nan 8.290 nan 0.000 0.564 80 R N -1.445 119.098 120.500 0.073 0.000 2.720 80 R HA 0.408 4.749 4.340 0.002 0.000 0.272 80 R C -0.378 176.008 176.300 0.144 0.000 0.991 80 R CA -0.468 55.694 56.100 0.104 0.000 1.010 80 R CB 0.656 31.000 30.300 0.072 0.000 1.141 80 R HN 0.403 nan 8.270 nan 0.000 0.494 81 N N -0.099 118.696 118.700 0.157 0.000 2.740 81 N HA -0.232 4.509 4.740 0.002 0.000 0.248 81 N C -1.201 174.445 175.510 0.225 0.000 1.062 81 N CA 0.980 54.123 53.050 0.155 0.000 0.704 81 N CB -1.196 37.347 38.487 0.094 0.000 0.968 81 N HN 0.586 nan 8.380 nan 0.000 0.547 82 F N 1.376 121.396 119.950 0.117 0.000 2.410 82 F HA 0.463 4.991 4.527 0.002 0.000 0.348 82 F C -0.188 175.743 175.800 0.218 0.000 1.106 82 F CA -0.926 57.147 58.000 0.122 0.000 1.163 82 F CB 0.532 39.563 39.000 0.053 0.000 1.129 82 F HN 0.127 nan 8.300 nan 0.000 0.516 83 Y N 5.688 125.597 120.300 -0.651 0.000 2.329 83 Y HA 0.698 5.249 4.550 0.002 0.000 0.328 83 Y C -1.393 174.039 175.900 -0.779 0.000 0.992 83 Y CA -1.040 56.722 58.100 -0.563 0.000 1.151 83 Y CB 1.066 39.421 38.460 -0.174 0.000 1.150 83 Y HN 0.852 nan 8.280 nan 0.000 0.450 84 A N 5.924 127.937 122.820 -1.345 0.000 2.331 84 A HA 0.516 4.837 4.320 0.002 0.000 0.320 84 A C -0.797 176.218 177.584 -0.948 0.000 1.138 84 A CA -0.838 50.660 52.037 -0.898 0.000 0.790 84 A CB 0.885 19.577 19.000 -0.513 0.000 1.206 84 A HN 0.795 nan 8.150 nan 0.000 0.470 85 N N 0.493 118.813 118.700 -0.634 0.000 2.431 85 N HA 0.470 5.211 4.740 0.002 0.000 0.289 85 N C -0.331 175.031 175.510 -0.247 0.000 1.277 85 N CA -0.613 52.139 53.050 -0.496 0.000 0.972 85 N CB -0.028 38.351 38.487 -0.180 0.000 1.143 85 N HN 0.410 nan 8.380 nan 0.000 0.578 86 F N 1.457 121.379 119.950 -0.048 0.000 2.637 86 F HA -0.104 4.424 4.527 0.002 0.000 0.372 86 F C 1.517 177.329 175.800 0.020 0.000 1.107 86 F CA 0.489 58.483 58.000 -0.011 0.000 1.325 86 F CB -0.340 38.676 39.000 0.027 0.000 1.016 86 F HN 0.423 nan 8.300 nan 0.000 0.593 87 N N 0.768 119.618 118.700 0.250 0.000 2.727 87 N HA -0.244 4.497 4.740 0.002 0.000 0.249 87 N C -0.650 174.976 175.510 0.194 0.000 1.048 87 N CA 0.203 53.386 53.050 0.222 0.000 0.714 87 N CB -1.070 37.565 38.487 0.246 0.000 0.959 87 N HN 0.472 nan 8.380 nan 0.000 0.544 88 L N 0.717 122.016 121.223 0.126 0.000 2.410 88 L HA 0.235 4.576 4.340 0.002 0.000 0.273 88 L C 0.233 177.215 176.870 0.187 0.000 1.152 88 L CA 0.635 55.556 54.840 0.134 0.000 0.855 88 L CB 0.894 43.016 42.059 0.106 0.000 1.129 88 L HN 0.124 nan 8.230 nan 0.000 0.463 89 T N 7.048 121.717 114.554 0.192 0.000 2.812 89 T HA 0.607 4.958 4.350 0.002 0.000 0.282 89 T C -0.300 174.508 174.700 0.181 0.000 0.990 89 T CA -0.110 62.122 62.100 0.220 0.000 0.960 89 T CB 0.653 69.626 68.868 0.176 0.000 0.948 89 T HN 0.460 nan 8.240 nan 0.000 0.438 90 I N 3.162 123.866 120.570 0.223 0.000 2.476 90 I HA 0.282 4.453 4.170 0.002 0.000 0.281 90 I C -0.371 175.878 176.117 0.219 0.000 1.040 90 I CA -0.981 60.434 61.300 0.192 0.000 1.094 90 I CB 1.885 39.986 38.000 0.168 0.000 1.219 90 I HN 0.292 nan 8.210 nan 0.000 0.450 91 V N 5.768 125.780 119.914 0.163 0.000 2.313 91 V HA 0.057 4.178 4.120 0.002 0.000 0.252 91 V C 0.178 176.385 176.094 0.188 0.000 1.112 91 V CA -0.232 62.169 62.300 0.167 0.000 0.984 91 V CB 0.106 31.994 31.823 0.108 0.000 1.157 91 V HN 0.715 nan 8.190 nan 0.000 0.493 92 D N 2.448 122.999 120.400 0.252 0.000 2.772 92 D HA 0.092 4.733 4.640 0.002 0.000 0.273 92 D C 0.449 176.956 176.300 0.344 0.000 1.233 92 D CA -0.492 53.653 54.000 0.242 0.000 0.984 92 D CB 0.666 41.571 40.800 0.176 0.000 1.000 92 D HN 0.373 nan 8.370 nan 0.000 0.514 93 D N -0.120 120.482 120.400 0.338 0.000 2.310 93 D HA -0.114 4.527 4.640 0.002 0.000 0.212 93 D C -0.213 176.163 176.300 0.127 0.000 0.965 93 D CA 0.966 55.172 54.000 0.344 0.000 0.879 93 D CB 0.346 41.389 40.800 0.404 0.000 0.921 93 D HN 0.354 nan 8.370 nan 0.000 0.510 94 Y N 0.046 120.340 120.300 -0.010 0.000 2.644 94 Y HA 0.130 4.681 4.550 0.002 0.000 0.338 94 Y C -0.410 175.477 175.900 -0.021 0.000 1.119 94 Y CA -1.539 56.515 58.100 -0.077 0.000 1.060 94 Y CB 0.899 39.306 38.460 -0.089 0.000 1.294 94 Y HN -0.357 nan 8.280 nan 0.000 0.472 95 T N 2.697 116.999 114.554 -0.419 0.000 2.830 95 T HA 0.299 4.650 4.350 0.002 0.000 0.282 95 T C -0.506 174.081 174.700 -0.189 0.000 1.024 95 T CA 0.451 62.342 62.100 -0.348 0.000 1.144 95 T CB -0.437 68.068 68.868 -0.606 0.000 1.035 95 T HN 0.370 nan 8.240 nan 0.000 0.507 96 V N 3.743 123.611 119.914 -0.077 0.000 2.577 96 V HA 0.491 4.612 4.120 0.002 0.000 0.303 96 V C 0.062 176.114 176.094 -0.070 0.000 1.042 96 V CA -0.824 61.434 62.300 -0.069 0.000 0.872 96 V CB 2.476 34.264 31.823 -0.058 0.000 0.998 96 V HN 1.021 nan 8.190 nan 0.000 0.423 97 T N 6.145 120.639 114.554 -0.099 0.000 2.812 97 T HA 0.725 5.076 4.350 0.002 0.000 0.282 97 T C -0.526 174.109 174.700 -0.108 0.000 0.990 97 T CA -0.207 61.829 62.100 -0.108 0.000 0.960 97 T CB 1.209 69.994 68.868 -0.138 0.000 0.948 97 T HN 0.396 nan 8.240 nan 0.000 0.438 98 I N 1.845 122.330 120.570 -0.141 0.000 2.509 98 I HA 0.580 4.751 4.170 0.002 0.000 0.293 98 I C 1.060 177.120 176.117 -0.095 0.000 1.020 98 I CA -0.866 60.351 61.300 -0.137 0.000 1.088 98 I CB 2.077 39.912 38.000 -0.275 0.000 1.267 98 I HN 0.740 nan 8.210 nan 0.000 0.430 99 G N 3.585 112.367 108.800 -0.030 0.000 2.546 99 G HA2 0.230 4.191 3.960 0.002 0.000 0.239 99 G HA3 0.230 4.191 3.960 0.002 0.000 0.239 99 G C -0.647 174.272 174.900 0.032 0.000 1.476 99 G CA -0.306 44.793 45.100 -0.002 0.000 1.064 99 G HN 0.546 nan 8.290 nan 0.000 0.561 100 D N 0.273 120.704 120.400 0.052 0.000 2.217 100 D HA 0.241 4.882 4.640 0.002 0.000 0.248 100 D C 0.003 176.365 176.300 0.103 0.000 1.008 100 D CA -0.378 53.669 54.000 0.079 0.000 0.914 100 D CB 1.016 41.851 40.800 0.057 0.000 1.182 100 D HN 0.379 nan 8.370 nan 0.000 0.451 101 N N -0.521 118.256 118.700 0.127 0.000 2.747 101 N HA -0.147 4.594 4.740 0.002 0.000 0.249 101 N C -0.687 174.913 175.510 0.150 0.000 1.107 101 N CA 0.288 53.408 53.050 0.117 0.000 0.707 101 N CB -1.379 37.152 38.487 0.073 0.000 1.054 101 N HN 0.166 nan 8.380 nan 0.000 0.555 102 V N 1.334 121.383 119.914 0.225 0.000 2.498 102 V HA 0.329 4.450 4.120 0.002 0.000 0.279 102 V C 0.826 177.073 176.094 0.255 0.000 1.048 102 V CA -0.243 62.217 62.300 0.267 0.000 0.967 102 V CB 1.599 33.616 31.823 0.323 0.000 0.988 102 V HN 0.134 nan 8.190 nan 0.000 0.473 103 L N 6.482 127.851 121.223 0.243 0.000 2.325 103 L HA 0.602 4.943 4.340 0.002 0.000 0.281 103 L C -0.615 176.444 176.870 0.315 0.000 1.004 103 L CA -0.229 54.749 54.840 0.229 0.000 0.823 103 L CB 1.709 43.862 42.059 0.157 0.000 1.236 103 L HN 0.488 nan 8.230 nan 0.000 0.415 104 I N 3.082 123.749 120.570 0.162 0.000 2.410 104 I HA 0.457 4.628 4.170 0.002 0.000 0.286 104 I C 0.502 176.696 176.117 0.130 0.000 1.009 104 I CA -0.404 60.989 61.300 0.155 0.000 1.111 104 I CB 1.930 39.985 38.000 0.092 0.000 1.262 104 I HN 0.659 nan 8.210 nan 0.000 0.443 105 A N 8.436 131.392 122.820 0.225 0.000 2.346 105 A HA 0.538 4.859 4.320 0.002 0.000 0.255 105 A C -2.421 175.252 177.584 0.148 0.000 1.113 105 A CA -0.980 51.188 52.037 0.219 0.000 0.798 105 A CB -0.493 18.658 19.000 0.251 0.000 1.073 105 A HN 0.410 nan 8.150 nan 0.000 0.502 106 P HA 0.093 nan 4.420 nan 0.000 0.269 106 P C -0.725 176.714 177.300 0.230 0.000 1.215 106 P CA -0.014 63.212 63.100 0.211 0.000 0.780 106 P CB 0.131 31.996 31.700 0.275 0.000 0.898 107 N N -1.415 117.426 118.700 0.235 0.000 2.641 107 N HA -0.125 4.616 4.740 0.002 0.000 0.267 107 N C -0.997 174.629 175.510 0.194 0.000 1.087 107 N CA 0.584 53.770 53.050 0.226 0.000 0.731 107 N CB -1.633 37.044 38.487 0.317 0.000 0.886 107 N HN 0.143 nan 8.380 nan 0.000 0.547 108 V N 0.774 120.777 119.914 0.148 0.000 2.555 108 V HA 0.489 4.610 4.120 0.002 0.000 0.302 108 V C 0.461 176.617 176.094 0.104 0.000 1.038 108 V CA -0.348 62.024 62.300 0.120 0.000 0.887 108 V CB 2.405 34.296 31.823 0.114 0.000 0.991 108 V HN 0.323 nan 8.190 nan 0.000 0.434 109 T N 6.249 120.852 114.554 0.081 0.000 2.786 109 T HA 0.609 4.960 4.350 0.002 0.000 0.283 109 T C -0.538 174.206 174.700 0.074 0.000 0.992 109 T CA -0.297 61.849 62.100 0.077 0.000 0.954 109 T CB 0.874 69.772 68.868 0.051 0.000 0.934 109 T HN 0.313 nan 8.240 nan 0.000 0.440 110 L N 2.409 123.682 121.223 0.084 0.000 2.325 110 L HA 0.754 5.095 4.340 0.002 0.000 0.278 110 L C 0.162 177.079 176.870 0.078 0.000 1.023 110 L CA -0.703 54.181 54.840 0.074 0.000 0.811 110 L CB 1.894 43.992 42.059 0.066 0.000 1.249 110 L HN 0.591 nan 8.230 nan 0.000 0.431 111 S N 1.155 116.900 115.700 0.075 0.000 2.750 111 S HA 0.260 4.731 4.470 0.002 0.000 0.276 111 S C 0.304 174.963 174.600 0.098 0.000 1.165 111 S CA -0.716 57.531 58.200 0.079 0.000 1.047 111 S CB 1.534 64.768 63.200 0.056 0.000 1.056 111 S HN 0.438 nan 8.310 nan 0.000 0.481 112 V N 2.414 122.399 119.914 0.117 0.000 3.129 112 V HA 0.300 4.421 4.120 0.002 0.000 0.259 112 V C 0.756 176.954 176.094 0.174 0.000 1.116 112 V CA 0.781 63.181 62.300 0.166 0.000 1.127 112 V CB -0.698 31.230 31.823 0.176 0.000 0.742 112 V HN 0.714 nan 8.190 nan 0.000 0.474 113 T N 1.065 115.662 114.554 0.071 0.000 2.907 113 T HA 0.762 5.113 4.350 0.002 0.000 0.284 113 T C 0.188 174.715 174.700 -0.288 0.000 1.004 113 T CA 0.357 62.399 62.100 -0.096 0.000 1.063 113 T CB 1.436 70.244 68.868 -0.100 0.000 0.992 113 T HN 0.748 nan 8.240 nan 0.000 0.483 114 G N 0.693 109.046 108.800 -0.744 0.000 2.721 114 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 114 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 114 G C -1.948 172.221 174.900 -1.219 0.000 1.383 114 G CA -0.640 43.959 45.100 -0.835 0.000 0.788 114 G HN 0.675 nan 8.290 nan 0.000 0.500 115 H N -0.507 118.295 119.070 -0.447 0.000 2.768 115 H HA 0.426 4.983 4.556 0.002 0.000 0.371 115 H C -2.335 173.102 175.328 0.181 0.000 1.151 115 H CA -1.225 54.718 56.048 -0.175 0.000 1.165 115 H CB 2.017 31.726 29.762 -0.087 0.000 1.722 115 H HN 0.171 nan 8.280 nan 0.000 0.543 116 P HA -0.085 nan 4.420 nan 0.000 0.265 116 P C 1.174 178.617 177.300 0.238 0.000 1.187 116 P CA 0.149 63.447 63.100 0.330 0.000 0.766 116 P CB 1.034 32.871 31.700 0.228 0.000 0.820 117 V N 1.667 121.705 119.914 0.206 0.000 2.427 117 V HA -0.193 3.928 4.120 0.002 0.000 0.248 117 V C 1.121 177.290 176.094 0.124 0.000 1.051 117 V CA 1.562 63.953 62.300 0.152 0.000 1.048 117 V CB -1.278 30.624 31.823 0.131 0.000 0.666 117 V HN 0.620 nan 8.190 nan 0.000 0.456 118 H N -0.053 119.048 119.070 0.051 0.000 2.955 118 H HA 0.078 4.635 4.556 0.002 0.000 0.290 118 H C 1.465 176.778 175.328 -0.024 0.000 1.047 118 H CA 0.148 56.193 56.048 -0.005 0.000 1.484 118 H CB 0.415 30.143 29.762 -0.057 0.000 1.501 118 H HN 0.565 nan 8.280 nan 0.000 0.521 119 H N 2.086 120.957 119.070 -0.331 0.000 2.541 119 H HA -0.066 4.491 4.556 0.002 0.000 0.289 119 H C 1.009 176.294 175.328 -0.072 0.000 1.054 119 H CA 1.528 57.466 56.048 -0.183 0.000 1.250 119 H CB 0.240 29.875 29.762 -0.212 0.000 1.369 119 H HN 0.654 nan 8.280 nan 0.000 0.578 120 E N 0.391 120.322 120.200 -0.449 0.000 2.371 120 E HA 0.027 4.378 4.350 0.002 0.000 0.194 120 E C 1.661 178.280 176.600 0.032 0.000 1.012 120 E CA 0.349 56.663 56.400 -0.142 0.000 0.860 120 E CB 0.261 30.009 29.700 0.079 0.000 0.811 120 E HN 0.600 nan 8.360 nan 0.000 0.502 121 L N 0.509 121.778 121.223 0.077 0.000 2.529 121 L HA 0.070 4.411 4.340 0.002 0.000 0.223 121 L C 1.351 178.257 176.870 0.059 0.000 1.113 121 L CA 0.386 55.270 54.840 0.074 0.000 0.861 121 L CB 0.084 42.207 42.059 0.107 0.000 1.012 121 L HN 0.000 nan 8.230 nan 0.000 0.461 122 R N -1.270 119.255 120.500 0.042 0.000 2.748 122 R HA 0.213 4.554 4.340 0.002 0.000 0.395 122 R C 0.836 177.135 176.300 -0.002 0.000 1.128 122 R CA -0.387 55.720 56.100 0.011 0.000 1.042 122 R CB 0.020 30.301 30.300 -0.032 0.000 1.392 122 R HN -0.010 nan 8.270 nan 0.000 0.582 123 K N 1.085 121.498 120.400 0.022 0.000 2.103 123 K HA -0.083 4.238 4.320 0.002 0.000 0.207 123 K C 0.401 177.002 176.600 0.002 0.000 1.048 123 K CA 1.133 57.436 56.287 0.027 0.000 0.930 123 K CB 0.052 32.572 32.500 0.035 0.000 0.716 123 K HN 0.354 nan 8.250 nan 0.000 0.444 124 N N -0.234 118.464 118.700 -0.003 0.000 2.275 124 N HA 0.062 4.803 4.740 0.002 0.000 0.236 124 N C 0.023 175.518 175.510 -0.025 0.000 1.154 124 N CA 0.414 53.458 53.050 -0.010 0.000 0.866 124 N CB 1.293 39.782 38.487 0.002 0.000 1.093 124 N HN 0.260 nan 8.380 nan 0.000 0.515 125 G N 1.994 110.764 108.800 -0.051 0.000 2.353 125 G HA2 -0.243 3.718 3.960 0.002 0.000 0.294 125 G HA3 -0.243 3.718 3.960 0.002 0.000 0.294 125 G C -0.333 174.562 174.900 -0.009 0.000 1.077 125 G CA -0.177 44.870 45.100 -0.089 0.000 1.098 125 G HN 0.358 nan 8.290 nan 0.000 0.511 126 E N 0.588 120.790 120.200 0.004 0.000 2.331 126 E HA 0.618 4.969 4.350 0.002 0.000 0.272 126 E C 1.044 177.645 176.600 0.000 0.000 1.036 126 E CA -0.086 56.295 56.400 -0.032 0.000 0.864 126 E CB 1.066 30.761 29.700 -0.008 0.000 1.035 126 E HN 0.694 nan 8.360 nan 0.000 0.408 127 M N 0.673 120.076 119.600 -0.329 0.000 2.691 127 M HA 0.585 5.066 4.480 0.002 0.000 0.293 127 M C -1.145 174.870 176.300 -0.476 0.000 1.259 127 M CA -1.326 53.666 55.300 -0.515 0.000 0.827 127 M CB 1.591 33.732 32.600 -0.765 0.000 1.753 127 M HN 0.453 nan 8.290 nan 0.000 0.465 128 Y N -1.802 118.392 120.300 -0.177 0.000 2.524 128 Y HA 0.880 5.431 4.550 0.001 0.000 0.344 128 Y C -0.988 174.938 175.900 0.044 0.000 1.012 128 Y CA -1.194 56.907 58.100 0.003 0.000 1.068 128 Y CB 1.663 40.194 38.460 0.117 0.000 1.249 128 Y HN 0.689 nan 8.280 nan 0.000 0.468 129 S N 2.430 118.200 115.700 0.118 0.000 2.647 129 S HA 0.661 5.132 4.470 0.002 0.000 0.300 129 S C -1.815 172.673 174.600 -0.186 0.000 1.129 129 S CA -0.590 57.660 58.200 0.082 0.000 1.029 129 S CB 0.183 63.492 63.200 0.181 0.000 1.007 129 S HN 0.511 nan 8.310 nan 0.000 0.484 130 F N 4.368 124.513 119.950 0.325 0.000 2.496 130 F HA 0.419 4.947 4.527 0.002 0.000 0.341 130 F C -2.179 173.724 175.800 0.171 0.000 1.134 130 F CA -2.153 56.000 58.000 0.255 0.000 0.968 130 F CB 1.500 40.615 39.000 0.192 0.000 1.205 130 F HN 0.297 nan 8.300 nan 0.000 0.436 131 P HA -0.031 nan 4.420 nan 0.000 0.266 131 P C -0.237 177.097 177.300 0.057 0.000 1.180 131 P CA 0.587 63.699 63.100 0.020 0.000 0.765 131 P CB 1.051 32.652 31.700 -0.164 0.000 0.806 132 I N 1.772 122.350 120.570 0.013 0.000 2.493 132 I HA 0.290 4.461 4.170 0.002 0.000 0.298 132 I C 0.205 176.308 176.117 -0.023 0.000 0.998 132 I CA -0.305 61.006 61.300 0.018 0.000 1.137 132 I CB 1.846 39.862 38.000 0.026 0.000 1.310 132 I HN 0.178 nan 8.210 nan 0.000 0.445 133 T N 6.337 120.882 114.554 -0.015 0.000 2.906 133 T HA 0.499 4.850 4.350 0.002 0.000 0.302 133 T C -0.336 174.355 174.700 -0.015 0.000 1.002 133 T CA -0.376 61.706 62.100 -0.030 0.000 0.988 133 T CB 0.891 69.740 68.868 -0.032 0.000 0.972 133 T HN 0.189 nan 8.240 nan 0.000 0.447 134 I N 2.823 123.382 120.570 -0.018 0.000 2.321 134 I HA 0.428 4.599 4.170 0.002 0.000 0.291 134 I C 1.279 177.400 176.117 0.007 0.000 0.998 134 I CA -0.537 60.765 61.300 0.004 0.000 1.227 134 I CB 1.045 39.054 38.000 0.013 0.000 1.368 134 I HN 0.690 nan 8.210 nan 0.000 0.466 135 G N 6.294 115.106 108.800 0.019 0.000 2.529 135 G HA2 0.064 4.025 3.960 0.002 0.000 0.277 135 G HA3 0.064 4.025 3.960 0.002 0.000 0.277 135 G C 0.222 175.144 174.900 0.037 0.000 1.383 135 G CA -0.463 44.650 45.100 0.021 0.000 1.050 135 G HN 0.647 nan 8.290 nan 0.000 0.526 136 N N 0.513 119.236 118.700 0.039 0.000 2.493 136 N HA 0.119 4.860 4.740 0.002 0.000 0.275 136 N C 0.164 175.715 175.510 0.070 0.000 1.186 136 N CA -0.420 52.661 53.050 0.052 0.000 0.978 136 N CB 0.597 39.108 38.487 0.040 0.000 1.184 136 N HN 0.487 nan 8.380 nan 0.000 0.487 137 N N -1.346 117.404 118.700 0.085 0.000 2.708 137 N HA -0.161 4.580 4.740 0.002 0.000 0.249 137 N C -0.882 174.707 175.510 0.132 0.000 1.097 137 N CA 0.430 53.539 53.050 0.098 0.000 0.710 137 N CB -1.513 37.019 38.487 0.073 0.000 1.032 137 N HN 0.214 nan 8.380 nan 0.000 0.551 138 V N 0.292 120.295 119.914 0.147 0.000 2.546 138 V HA 0.361 4.482 4.120 0.002 0.000 0.284 138 V C 0.281 176.539 176.094 0.273 0.000 1.050 138 V CA -0.577 61.825 62.300 0.172 0.000 0.981 138 V CB 1.387 33.284 31.823 0.124 0.000 0.990 138 V HN 0.362 nan 8.190 nan 0.000 0.474 139 W N 7.091 128.430 121.300 0.066 0.000 2.538 139 W HA 0.701 5.363 4.660 0.002 0.000 0.322 139 W C -1.123 175.437 176.519 0.068 0.000 1.028 139 W CA -1.766 55.621 57.345 0.070 0.000 1.228 139 W CB 0.994 30.492 29.460 0.064 0.000 1.356 139 W HN 0.387 nan 8.180 nan 0.000 0.452 140 I N 6.941 127.540 120.570 0.048 0.000 2.362 140 I HA 0.442 4.613 4.170 0.002 0.000 0.289 140 I C 1.197 177.189 176.117 -0.209 0.000 0.994 140 I CA -0.874 60.343 61.300 -0.138 0.000 1.158 140 I CB 1.078 39.097 38.000 0.033 0.000 1.315 140 I HN 0.611 nan 8.210 nan 0.000 0.451 141 G N 3.898 112.474 108.800 -0.374 0.000 2.683 141 G HA2 0.189 4.150 3.960 0.002 0.000 0.260 141 G HA3 0.189 4.150 3.960 0.002 0.000 0.260 141 G C -0.019 174.869 174.900 -0.019 0.000 1.238 141 G CA -0.339 44.626 45.100 -0.226 0.000 0.934 141 G HN 0.558 nan 8.290 nan 0.000 0.534 142 S N -0.949 114.762 115.700 0.018 0.000 2.585 142 S HA 0.202 4.673 4.470 0.002 0.000 0.273 142 S C 0.536 175.207 174.600 0.119 0.000 1.339 142 S CA -0.034 58.198 58.200 0.054 0.000 1.028 142 S CB 0.096 63.254 63.200 -0.071 0.000 0.906 142 S HN 0.730 nan 8.310 nan 0.000 0.528 143 H N -1.890 117.206 119.070 0.043 0.000 2.822 143 H HA -0.148 4.409 4.556 0.001 0.000 0.295 143 H C -0.284 175.057 175.328 0.021 0.000 1.151 143 H CA -0.121 55.947 56.048 0.034 0.000 1.151 143 H CB -1.634 28.146 29.762 0.029 0.000 1.343 143 H HN 0.147 nan 8.280 nan 0.000 0.382 144 V N 1.238 121.227 119.914 0.125 0.000 2.686 144 V HA 0.279 4.400 4.120 0.002 0.000 0.295 144 V C 0.652 176.781 176.094 0.059 0.000 1.057 144 V CA -0.324 62.014 62.300 0.064 0.000 1.012 144 V CB 1.998 33.836 31.823 0.026 0.000 1.006 144 V HN 0.084 nan 8.190 nan 0.000 0.477 145 V N 5.670 125.610 119.914 0.044 0.000 2.540 145 V HA 0.528 4.649 4.120 0.002 0.000 0.302 145 V C -0.421 175.697 176.094 0.041 0.000 1.035 145 V CA -0.473 61.852 62.300 0.042 0.000 0.873 145 V CB 1.852 33.696 31.823 0.035 0.000 0.992 145 V HN 0.641 nan 8.190 nan 0.000 0.428 146 I N 4.127 124.725 120.570 0.047 0.000 2.382 146 I HA 0.383 4.554 4.170 0.002 0.000 0.286 146 I C 0.263 176.414 176.117 0.058 0.000 1.002 146 I CA -0.106 61.222 61.300 0.047 0.000 1.135 146 I CB 1.465 39.492 38.000 0.045 0.000 1.288 146 I HN 0.651 nan 8.210 nan 0.000 0.448 147 N N 6.858 125.594 118.700 0.061 0.000 2.379 147 N HA 0.314 5.055 4.740 0.002 0.000 0.260 147 N C -2.513 173.062 175.510 0.109 0.000 1.254 147 N CA -1.188 51.911 53.050 0.082 0.000 0.958 147 N CB 0.481 39.016 38.487 0.080 0.000 1.208 147 N HN 0.259 nan 8.380 nan 0.000 0.532 148 P HA -0.040 nan 4.420 nan 0.000 0.264 148 P C 0.329 177.748 177.300 0.198 0.000 1.179 148 P CA 0.853 64.102 63.100 0.247 0.000 0.763 148 P CB 0.204 32.162 31.700 0.430 0.000 0.806 149 G N 1.122 110.067 108.800 0.241 0.000 2.269 149 G HA2 -0.249 3.712 3.960 0.002 0.000 0.277 149 G HA3 -0.249 3.712 3.960 0.002 0.000 0.277 149 G C 0.218 175.159 174.900 0.067 0.000 1.008 149 G CA -0.015 45.185 45.100 0.166 0.000 0.774 149 G HN 0.523 nan 8.290 nan 0.000 0.511 150 V N 0.258 120.209 119.914 0.063 0.000 2.607 150 V HA 0.592 4.713 4.120 0.002 0.000 0.289 150 V C 0.751 176.859 176.094 0.024 0.000 1.053 150 V CA 0.309 62.629 62.300 0.033 0.000 0.996 150 V CB 1.768 33.612 31.823 0.036 0.000 0.995 150 V HN 0.295 nan 8.190 nan 0.000 0.476 151 T N 6.010 120.572 114.554 0.012 0.000 2.812 151 T HA 0.559 4.910 4.350 0.002 0.000 0.282 151 T C -0.575 174.130 174.700 0.008 0.000 0.990 151 T CA -0.280 61.824 62.100 0.007 0.000 0.960 151 T CB 0.862 69.730 68.868 0.001 0.000 0.948 151 T HN 0.290 nan 8.240 nan 0.000 0.438 152 I N 2.949 123.526 120.570 0.011 0.000 2.339 152 I HA 0.395 4.566 4.170 0.002 0.000 0.290 152 I C 1.105 177.232 176.117 0.017 0.000 0.994 152 I CA -0.666 60.643 61.300 0.016 0.000 1.191 152 I CB 0.955 38.969 38.000 0.023 0.000 1.343 152 I HN 0.698 nan 8.210 nan 0.000 0.458 153 G N 4.769 113.580 108.800 0.017 0.000 2.483 153 G HA2 0.190 4.151 3.960 0.002 0.000 0.248 153 G HA3 0.190 4.151 3.960 0.002 0.000 0.248 153 G C -0.062 174.855 174.900 0.029 0.000 1.248 153 G CA -0.356 44.755 45.100 0.019 0.000 0.838 153 G HN 0.578 nan 8.290 nan 0.000 0.566 154 D N 0.716 121.133 120.400 0.028 0.000 2.461 154 D HA -0.103 4.538 4.640 0.002 0.000 0.231 154 D C 1.082 177.411 176.300 0.048 0.000 1.208 154 D CA 0.592 54.615 54.000 0.038 0.000 0.879 154 D CB 0.299 41.118 40.800 0.032 0.000 1.220 154 D HN 0.473 nan 8.370 nan 0.000 0.480 155 N N -0.920 117.818 118.700 0.063 0.000 2.678 155 N HA -0.209 4.532 4.740 0.002 0.000 0.250 155 N C -0.537 175.023 175.510 0.084 0.000 1.136 155 N CA 0.822 53.918 53.050 0.076 0.000 0.757 155 N CB -1.094 37.429 38.487 0.061 0.000 1.135 155 N HN 0.159 nan 8.380 nan 0.000 0.565 156 S N -0.306 115.441 115.700 0.077 0.000 2.646 156 S HA 0.632 5.103 4.470 0.002 0.000 0.276 156 S C 0.382 175.030 174.600 0.080 0.000 1.222 156 S CA -0.597 57.642 58.200 0.065 0.000 1.014 156 S CB 2.515 65.739 63.200 0.040 0.000 0.991 156 S HN 0.046 nan 8.310 nan 0.000 0.533 157 V N 3.463 123.406 119.914 0.048 0.000 2.540 157 V HA 0.465 4.586 4.120 0.002 0.000 0.302 157 V C -0.896 175.132 176.094 -0.109 0.000 1.035 157 V CA -0.726 61.569 62.300 -0.009 0.000 0.873 157 V CB 1.631 33.474 31.823 0.034 0.000 0.992 157 V HN 0.647 nan 8.190 nan 0.000 0.428 158 I N 4.022 124.469 120.570 -0.205 0.000 2.355 158 I HA 0.451 4.622 4.170 0.002 0.000 0.288 158 I C 0.961 176.898 176.117 -0.300 0.000 0.999 158 I CA -0.204 60.985 61.300 -0.184 0.000 1.163 158 I CB 0.999 38.929 38.000 -0.117 0.000 1.316 158 I HN 0.700 nan 8.210 nan 0.000 0.454 159 G N 4.369 113.037 108.800 -0.220 0.000 2.594 159 G HA2 0.403 4.364 3.960 0.002 0.000 0.243 159 G HA3 0.403 4.364 3.960 0.002 0.000 0.243 159 G C 0.252 175.057 174.900 -0.159 0.000 1.229 159 G CA -0.336 44.632 45.100 -0.220 0.000 0.843 159 G HN 0.832 nan 8.290 nan 0.000 0.578 160 A N -0.240 122.499 122.820 -0.136 0.000 2.540 160 A HA 0.513 4.834 4.320 0.002 0.000 0.239 160 A C 1.707 179.279 177.584 -0.019 0.000 1.061 160 A CA 1.222 53.218 52.037 -0.068 0.000 0.758 160 A CB -0.318 18.649 19.000 -0.054 0.000 0.991 160 A HN 2.623 nan 8.150 nan 0.000 0.502 161 G N 1.576 110.394 108.800 0.030 0.000 2.184 161 G HA2 -0.232 3.729 3.960 0.002 0.000 0.264 161 G HA3 -0.232 3.729 3.960 0.002 0.000 0.264 161 G C 0.587 175.507 174.900 0.034 0.000 0.975 161 G CA 0.501 45.637 45.100 0.061 0.000 0.642 161 G HN 1.198 nan 8.290 nan 0.000 0.536 162 S N 0.428 116.133 115.700 0.008 0.000 2.560 162 S HA 0.475 4.946 4.470 0.002 0.000 0.284 162 S C 0.531 175.140 174.600 0.015 0.000 1.327 162 S CA 0.137 58.337 58.200 0.000 0.000 1.055 162 S CB 0.615 63.801 63.200 -0.023 0.000 0.868 162 S HN 0.307 nan 8.310 nan 0.000 0.506 163 I N 4.115 124.694 120.570 0.015 0.000 2.405 163 I HA 0.231 4.402 4.170 0.002 0.000 0.280 163 I C -0.428 175.700 176.117 0.018 0.000 1.027 163 I CA -0.457 60.856 61.300 0.021 0.000 1.161 163 I CB 0.956 38.970 38.000 0.023 0.000 1.300 163 I HN 0.235 nan 8.210 nan 0.000 0.463 164 V N 6.530 126.456 119.914 0.020 0.000 2.389 164 V HA 0.197 4.318 4.120 0.002 0.000 0.264 164 V C 1.367 177.476 176.094 0.025 0.000 1.049 164 V CA 0.005 62.316 62.300 0.018 0.000 0.932 164 V CB 0.796 32.629 31.823 0.017 0.000 1.011 164 V HN 0.865 nan 8.190 nan 0.000 0.475 165 T N 1.329 115.895 114.554 0.020 0.000 2.969 165 T HA 0.317 4.668 4.350 0.002 0.000 0.250 165 T C 0.523 175.229 174.700 0.010 0.000 1.021 165 T CA -0.092 62.021 62.100 0.022 0.000 1.003 165 T CB 0.399 69.279 68.868 0.021 0.000 1.040 165 T HN 0.443 nan 8.240 nan 0.000 0.492 166 K N 1.177 121.580 120.400 0.004 0.000 2.340 166 K HA 0.518 4.839 4.320 0.002 0.000 0.244 166 K C -1.379 175.220 176.600 -0.001 0.000 0.973 166 K CA -0.909 55.375 56.287 -0.004 0.000 0.828 166 K CB 1.283 33.779 32.500 -0.007 0.000 1.226 166 K HN -0.005 nan 8.250 nan 0.000 0.437 167 D N 1.468 121.865 120.400 -0.005 0.000 2.455 167 D HA 0.049 4.690 4.640 0.002 0.000 0.241 167 D C -0.175 176.125 176.300 0.000 0.000 1.138 167 D CA 0.303 54.302 54.000 -0.002 0.000 0.877 167 D CB 0.431 41.228 40.800 -0.005 0.000 1.187 167 D HN 0.189 nan 8.370 nan 0.000 0.451 168 I N 4.089 124.661 120.570 0.004 0.000 2.336 168 I HA 0.226 4.397 4.170 0.002 0.000 0.292 168 I C -2.054 174.067 176.117 0.007 0.000 0.991 168 I CA -2.311 58.992 61.300 0.005 0.000 1.227 168 I CB 1.215 39.218 38.000 0.006 0.000 1.366 168 I HN 0.058 nan 8.210 nan 0.000 0.466 169 P HA 0.277 nan 4.420 nan 0.000 0.274 169 P C -2.684 174.625 177.300 0.015 0.000 1.246 169 P CA -1.437 61.668 63.100 0.009 0.000 0.795 169 P CB -0.354 31.350 31.700 0.008 0.000 1.006 170 P HA 0.008 nan 4.420 nan 0.000 0.273 170 P C -0.044 177.271 177.300 0.026 0.000 1.250 170 P CA 0.117 63.231 63.100 0.023 0.000 0.793 170 P CB -0.005 31.708 31.700 0.021 0.000 1.011 171 N N -2.624 116.097 118.700 0.035 0.000 2.721 171 N HA -0.119 4.622 4.740 0.002 0.000 0.249 171 N C -0.084 175.448 175.510 0.037 0.000 1.072 171 N CA 1.055 54.128 53.050 0.039 0.000 0.710 171 N CB -1.886 36.621 38.487 0.033 0.000 0.993 171 N HN 0.410 nan 8.380 nan 0.000 0.547 172 V N -4.739 115.196 119.914 0.036 0.000 3.040 172 V HA 0.768 4.889 4.120 0.002 0.000 0.312 172 V C 0.261 176.373 176.094 0.029 0.000 1.115 172 V CA -0.997 61.321 62.300 0.029 0.000 0.998 172 V CB 2.721 34.555 31.823 0.018 0.000 1.042 172 V HN -0.164 nan 8.190 nan 0.000 0.433 173 V N 2.355 122.283 119.914 0.023 0.000 2.347 173 V HA 0.847 4.968 4.120 0.002 0.000 0.280 173 V C 0.539 176.629 176.094 -0.007 0.000 1.021 173 V CA 0.374 62.680 62.300 0.010 0.000 0.847 173 V CB 0.777 32.614 31.823 0.022 0.000 0.990 173 V HN 1.401 nan 8.190 nan 0.000 0.444 174 A N 4.318 127.124 122.820 -0.024 0.000 2.374 174 A HA 1.061 5.382 4.320 0.002 0.000 0.317 174 A C -0.261 177.298 177.584 -0.041 0.000 1.094 174 A CA -0.040 51.982 52.037 -0.024 0.000 0.765 174 A CB 1.975 20.965 19.000 -0.018 0.000 1.268 174 A HN 1.560 nan 8.150 nan 0.000 0.438 175 A N -0.126 122.677 122.820 -0.030 0.000 2.540 175 A HA 0.996 5.317 4.320 0.002 0.000 0.291 175 A C 0.036 177.611 177.584 -0.017 0.000 1.083 175 A CA 0.230 52.248 52.037 -0.032 0.000 0.650 175 A CB 0.435 19.412 19.000 -0.038 0.000 1.292 175 A HN 2.943 nan 8.150 nan 0.000 0.435 176 G N -2.076 106.717 108.800 -0.012 0.000 2.479 176 G HA2 0.483 4.444 3.960 0.002 0.000 0.686 176 G HA3 0.483 4.444 3.960 0.002 0.000 0.686 176 G C -1.179 173.722 174.900 0.003 0.000 1.295 176 G CA -0.165 44.933 45.100 -0.003 0.000 0.922 176 G HN 1.883 nan 8.290 nan 0.000 0.582 177 V N 2.439 122.357 119.914 0.007 0.000 2.398 177 V HA 0.537 4.658 4.120 0.002 0.000 0.282 177 V C -1.531 174.569 176.094 0.010 0.000 1.014 177 V CA -0.884 61.422 62.300 0.011 0.000 0.838 177 V CB 0.984 32.816 31.823 0.015 0.000 1.018 177 V HN 0.866 nan 8.190 nan 0.000 0.432 178 P HA 0.313 nan 4.420 nan 0.000 0.276 178 P C -0.042 177.261 177.300 0.005 0.000 1.261 178 P CA -0.551 62.555 63.100 0.010 0.000 0.800 178 P CB 0.570 32.276 31.700 0.010 0.000 1.066 179 C N 1.528 120.830 119.300 0.004 0.000 2.634 179 C HA 0.190 4.651 4.460 0.002 0.000 0.418 179 C C 0.473 175.462 174.990 -0.002 0.000 1.373 179 C CA 0.048 59.065 59.018 -0.002 0.000 1.756 179 C CB -1.632 26.106 27.740 -0.003 0.000 2.589 179 C HN 0.436 nan 8.230 nan 0.000 0.602 180 R N 3.860 124.357 120.500 -0.005 0.000 2.686 180 R HA 0.552 4.893 4.340 0.002 0.000 0.286 180 R C -1.001 175.296 176.300 -0.005 0.000 0.969 180 R CA -0.770 55.328 56.100 -0.004 0.000 0.898 180 R CB 1.326 31.624 30.300 -0.003 0.000 1.183 180 R HN 0.509 nan 8.270 nan 0.000 0.456 181 V N 4.391 124.303 119.914 -0.003 0.000 2.540 181 V HA -0.055 4.066 4.120 0.002 0.000 0.297 181 V C 1.128 177.221 176.094 -0.002 0.000 1.024 181 V CA 0.544 62.843 62.300 -0.002 0.000 1.105 181 V CB 0.451 32.274 31.823 0.001 0.000 0.938 181 V HN 0.708 nan 8.190 nan 0.000 0.482 182 I N 4.647 125.216 120.570 -0.002 0.000 2.556 182 I HA 0.180 4.351 4.170 0.002 0.000 0.251 182 I C 1.051 177.168 176.117 0.001 0.000 1.105 182 I CA 1.185 62.483 61.300 -0.002 0.000 1.436 182 I CB -0.251 37.747 38.000 -0.004 0.000 1.139 182 I HN 0.801 nan 8.210 nan 0.000 0.438 183 R N 0.580 121.083 120.500 0.005 0.000 2.741 183 R HA 0.449 4.790 4.340 0.002 0.000 0.274 183 R C -1.093 175.216 176.300 0.015 0.000 1.029 183 R CA -0.747 55.358 56.100 0.009 0.000 0.880 183 R CB 1.668 31.973 30.300 0.008 0.000 1.264 183 R HN -0.138 nan 8.270 nan 0.000 0.465 184 E N 0.956 121.166 120.200 0.018 0.000 2.266 184 E HA 0.344 4.695 4.350 0.002 0.000 0.277 184 E C -0.755 175.864 176.600 0.033 0.000 1.018 184 E CA -0.701 55.714 56.400 0.024 0.000 0.840 184 E CB 1.173 30.885 29.700 0.020 0.000 1.082 184 E HN 0.465 nan 8.360 nan 0.000 0.395 185 I N 5.103 125.697 120.570 0.041 0.000 2.347 185 I HA 0.118 4.289 4.170 0.002 0.000 0.294 185 I C -0.001 176.146 176.117 0.050 0.000 1.090 185 I CA -0.362 60.970 61.300 0.054 0.000 1.314 185 I CB -0.163 37.877 38.000 0.066 0.000 1.423 185 I HN 0.571 nan 8.210 nan 0.000 0.503 186 N N 3.880 122.611 118.700 0.053 0.000 2.643 186 N HA 0.210 4.951 4.740 0.002 0.000 0.305 186 N C 0.202 175.751 175.510 0.065 0.000 1.283 186 N CA -0.655 52.426 53.050 0.053 0.000 0.946 186 N CB 0.434 38.950 38.487 0.048 0.000 1.149 186 N HN 0.226 nan 8.380 nan 0.000 0.600 187 D N -1.439 119.005 120.400 0.073 0.000 2.363 187 D HA -0.034 4.607 4.640 0.002 0.000 0.220 187 D C 1.241 177.633 176.300 0.153 0.000 0.994 187 D CA 0.412 54.461 54.000 0.082 0.000 0.890 187 D CB -0.120 40.736 40.800 0.094 0.000 0.906 187 D HN 0.479 nan 8.370 nan 0.000 0.530 188 R N 0.654 121.257 120.500 0.172 0.000 2.280 188 R HA -0.065 4.276 4.340 0.002 0.000 0.207 188 R C 0.409 176.883 176.300 0.291 0.000 1.043 188 R CA 0.759 57.013 56.100 0.258 0.000 1.006 188 R CB 0.257 30.618 30.300 0.101 0.000 0.885 188 R HN 0.065 nan 8.270 nan 0.000 0.467 189 D N -0.185 120.322 120.400 0.178 0.000 2.348 189 D HA -0.058 4.583 4.640 0.002 0.000 0.211 189 D C 1.165 177.540 176.300 0.126 0.000 0.998 189 D CA 0.467 54.573 54.000 0.177 0.000 0.873 189 D CB 0.246 41.125 40.800 0.131 0.000 0.925 189 D HN 0.146 nan 8.370 nan 0.000 0.524 190 K N -0.051 120.350 120.400 0.002 0.000 2.432 190 K HA -0.060 4.261 4.320 0.002 0.000 0.196 190 K C 0.945 177.350 176.600 -0.325 0.000 1.038 190 K CA 0.655 56.835 56.287 -0.178 0.000 0.986 190 K CB 0.250 32.572 32.500 -0.297 0.000 0.782 190 K HN 0.273 nan 8.250 nan 0.000 0.485 191 H N -2.769 116.404 119.070 0.171 0.000 2.501 191 H HA 0.111 4.668 4.556 0.002 0.000 0.281 191 H C -0.317 175.035 175.328 0.040 0.000 0.988 191 H CA -0.070 56.030 56.048 0.086 0.000 1.232 191 H CB 0.336 30.131 29.762 0.054 0.000 1.455 191 H HN -0.088 nan 8.280 nan 0.000 0.501 192 Y N 0.699 121.144 120.300 0.241 0.000 2.352 192 Y HA 0.142 4.693 4.550 0.002 0.000 0.326 192 Y C 0.103 176.144 175.900 0.235 0.000 1.166 192 Y CA -0.738 57.459 58.100 0.162 0.000 1.182 192 Y CB 0.719 39.231 38.460 0.085 0.000 1.216 192 Y HN 0.250 nan 8.280 nan 0.000 0.474 193 Y N -0.877 119.604 120.300 0.301 0.000 2.435 193 Y HA 0.459 5.011 4.550 0.002 0.000 0.270 193 Y C -0.812 175.289 175.900 0.335 0.000 1.093 193 Y CA -1.163 57.084 58.100 0.245 0.000 1.226 193 Y CB 0.816 39.367 38.460 0.151 0.000 1.289 193 Y HN 0.315 nan 8.280 nan 0.000 0.529 194 F N 2.592 122.459 119.950 -0.138 0.000 2.651 194 F HA 0.525 5.052 4.527 0.001 0.000 0.329 194 F C 0.176 175.976 175.800 -0.000 0.000 1.186 194 F CA -1.632 56.339 58.000 -0.048 0.000 1.046 194 F CB 1.076 40.017 39.000 -0.100 0.000 1.296 194 F HN -0.040 nan 8.300 nan 0.000 0.497 195 K N 2.338 122.429 120.400 -0.515 0.000 5.335 195 K HA -0.283 4.038 4.320 0.002 0.000 0.272 195 K C 0.219 176.797 176.600 -0.036 0.000 0.665 195 K CA 2.266 58.324 56.287 -0.381 0.000 0.885 195 K CB -1.318 30.841 32.500 -0.568 0.000 0.784 195 K HN 0.886 nan 8.250 nan 0.000 0.859 196 D N -0.374 120.083 120.400 0.094 0.000 2.895 196 D HA 0.159 4.800 4.640 0.002 0.000 0.350 196 D C -0.759 175.592 176.300 0.086 0.000 1.389 196 D CA -0.315 53.820 54.000 0.225 0.000 0.812 196 D CB -0.634 40.232 40.800 0.109 0.000 1.164 196 D HN 0.244 nan 8.370 nan 0.000 0.455 197 Y N 1.064 121.255 120.300 -0.183 0.000 2.353 197 Y HA 0.487 5.038 4.550 0.001 0.000 0.340 197 Y C 1.183 176.760 175.900 -0.538 0.000 0.972 197 Y CA -0.386 57.468 58.100 -0.410 0.000 1.157 197 Y CB 1.080 39.111 38.460 -0.716 0.000 1.157 197 Y HN 0.156 nan 8.280 nan 0.000 0.495 198 K N 1.614 121.854 120.400 -0.266 0.000 2.240 198 K HA 0.905 5.226 4.320 0.002 0.000 0.237 198 K C -1.080 175.610 176.600 0.151 0.000 1.027 198 K CA -0.587 55.560 56.287 -0.233 0.000 0.937 198 K CB 0.685 32.931 32.500 -0.423 0.000 1.171 198 K HN 0.413 nan 8.250 nan 0.000 0.479 199 V N 1.351 121.340 119.914 0.126 0.000 2.540 199 V HA 0.454 4.576 4.120 0.002 0.000 0.302 199 V C -0.372 175.766 176.094 0.074 0.000 1.035 199 V CA -0.867 61.514 62.300 0.135 0.000 0.873 199 V CB 1.294 33.184 31.823 0.111 0.000 0.992 199 V HN 0.924 nan 8.190 nan 0.000 0.428 200 E N 1.297 121.528 120.200 0.051 0.000 2.264 200 E HA 0.587 4.938 4.350 0.002 0.000 0.260 200 E C -0.219 176.394 176.600 0.023 0.000 0.961 200 E CA -0.553 55.865 56.400 0.031 0.000 0.834 200 E CB 2.216 31.927 29.700 0.017 0.000 1.230 200 E HN 0.832 nan 8.360 nan 0.000 0.412 201 S N 0.000 115.710 115.700 0.017 0.000 2.498 201 S HA 0.000 4.471 4.470 0.002 0.000 0.327 201 S CA 0.000 58.206 58.200 0.011 0.000 1.107 201 S CB 0.000 63.207 63.200 0.011 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517