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 2vzn_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYcNLQSCKR NNAIHTMcQY TSPTPGPMcL EYSNVGFTDA EKDAIVNKHN DATA SEQUENCE ELRQRVASGK EMRGTNGPQP PAVKMPNLTW DPELATIAQR WANQcTFEHD DATA SEQUENCE ACRNVERFAV GQNIAATSSS GXNKSTPNEM ILLWYNEVKD FDNRWISSFP DATA SEQUENCE SDDNILMKVG HYTQIVWAKT TKIGcGRIMF KEPDNWTKHY LVcNYGPAGN DATA SEQUENCE VLGAPIYEIK KHHHHHH 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 0.000 175.346 175.510 -0.274 0.000 1.280 2 N CA 0.000 52.916 53.050 -0.223 0.000 0.885 2 N CB 0.000 38.329 38.487 -0.263 0.000 1.341 3 Y N 0.908 121.102 120.300 -0.177 0.000 2.511 3 Y HA 0.316 4.865 4.550 -0.002 0.000 0.279 3 Y C 1.591 177.349 175.900 -0.237 0.000 1.157 3 Y CA 0.332 58.226 58.100 -0.343 0.000 1.300 3 Y CB -0.005 38.166 38.460 -0.482 0.000 1.052 3 Y HN 0.362 nan 8.280 nan 0.000 0.529 4 c N -0.415 118.191 118.600 0.011 0.000 2.791 4 c HA 0.185 4.754 4.570 -0.002 0.000 0.270 4 c C 1.169 175.252 174.090 -0.012 0.000 1.257 4 c CA -0.096 56.242 56.329 0.015 0.000 1.699 4 c CB -0.902 41.619 42.510 0.018 0.000 1.904 4 c HN 0.411 nan 8.230 nan 0.000 0.603 5 N N 0.463 119.140 118.700 -0.038 0.000 2.234 5 N HA 0.174 4.913 4.740 -0.002 0.000 0.227 5 N C -0.288 175.195 175.510 -0.045 0.000 1.151 5 N CA -0.006 53.019 53.050 -0.042 0.000 0.865 5 N CB 0.077 38.532 38.487 -0.055 0.000 1.066 5 N HN 0.277 nan 8.380 nan 0.000 0.515 6 L N 1.683 122.882 121.223 -0.040 0.000 2.456 6 L HA 0.094 4.433 4.340 -0.002 0.000 0.277 6 L C 1.489 178.351 176.870 -0.015 0.000 1.124 6 L CA 0.586 55.407 54.840 -0.030 0.000 0.880 6 L CB 0.528 42.579 42.059 -0.014 0.000 1.192 6 L HN 0.209 nan 8.230 nan 0.000 0.463 7 Q N 1.706 121.494 119.800 -0.020 0.000 2.197 7 Q HA -0.194 4.145 4.340 -0.002 0.000 0.207 7 Q C 1.953 177.949 176.000 -0.008 0.000 0.984 7 Q CA 1.806 57.600 55.803 -0.014 0.000 0.869 7 Q CB 0.185 28.913 28.738 -0.017 0.000 0.906 7 Q HN 0.749 nan 8.270 nan 0.000 0.426 8 S N 0.372 116.070 115.700 -0.003 0.000 2.368 8 S HA -0.258 4.211 4.470 -0.002 0.000 0.226 8 S C 2.115 176.718 174.600 0.005 0.000 1.044 8 S CA 1.513 59.715 58.200 0.004 0.000 1.062 8 S CB -0.601 62.609 63.200 0.017 0.000 0.931 8 S HN 0.495 nan 8.310 nan 0.000 0.440 9 C N 1.771 121.082 119.300 0.019 0.000 2.508 9 C HA 0.047 4.506 4.460 -0.002 0.000 0.280 9 C C 3.275 178.265 174.990 0.000 0.000 1.262 9 C CA 1.108 60.137 59.018 0.018 0.000 1.706 9 C CB -1.419 26.350 27.740 0.048 0.000 2.078 9 C HN 0.785 nan 8.230 nan 0.000 0.480 10 K N 0.910 121.310 120.400 -0.001 0.000 2.074 10 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 10 K C 2.221 178.815 176.600 -0.011 0.000 1.048 10 K CA 2.843 59.126 56.287 -0.007 0.000 0.926 10 K CB -1.415 31.080 32.500 -0.009 0.000 0.713 10 K HN 0.654 nan 8.250 nan 0.000 0.444 11 R N 1.155 121.648 120.500 -0.011 0.000 2.091 11 R HA -0.111 4.228 4.340 -0.002 0.000 0.238 11 R C 2.147 178.437 176.300 -0.018 0.000 1.136 11 R CA 2.061 58.153 56.100 -0.014 0.000 0.959 11 R CB -1.537 28.755 30.300 -0.013 0.000 0.856 11 R HN 0.694 nan 8.270 nan 0.000 0.437 12 N N 0.782 119.470 118.700 -0.020 0.000 2.370 12 N HA -0.071 4.668 4.740 -0.002 0.000 0.198 12 N C -0.090 175.403 175.510 -0.028 0.000 1.156 12 N CA 0.195 53.227 53.050 -0.028 0.000 0.839 12 N CB -0.389 38.075 38.487 -0.038 0.000 0.989 12 N HN 0.577 nan 8.380 nan 0.000 0.468 13 N N -0.334 118.353 118.700 -0.021 0.000 2.716 13 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 13 N C -1.267 174.228 175.510 -0.025 0.000 1.033 13 N CA 0.877 53.915 53.050 -0.020 0.000 0.727 13 N CB -1.053 37.422 38.487 -0.019 0.000 0.950 13 N HN 0.345 nan 8.380 nan 0.000 0.541 14 A N 0.558 123.363 122.820 -0.025 0.000 2.350 14 A HA 0.691 5.010 4.320 -0.002 0.000 0.324 14 A C -0.079 177.492 177.584 -0.021 0.000 1.118 14 A CA -0.687 51.329 52.037 -0.036 0.000 0.783 14 A CB 1.334 20.304 19.000 -0.050 0.000 1.236 14 A HN 0.301 nan 8.150 nan 0.000 0.457 15 I N 1.945 122.494 120.570 -0.035 0.000 2.365 15 I HA 0.206 4.375 4.170 -0.002 0.000 0.291 15 I C 0.488 176.595 176.117 -0.017 0.000 1.004 15 I CA -0.078 61.211 61.300 -0.019 0.000 1.311 15 I CB 0.565 38.536 38.000 -0.047 0.000 1.401 15 I HN 0.745 nan 8.210 nan 0.000 0.491 16 H N 5.414 124.449 119.070 -0.059 0.000 2.707 16 H HA 0.084 4.638 4.556 -0.002 0.000 0.359 16 H C 0.631 175.916 175.328 -0.072 0.000 1.113 16 H CA 0.599 56.601 56.048 -0.077 0.000 1.422 16 H CB 1.322 31.056 29.762 -0.046 0.000 1.443 16 H HN 0.773 nan 8.280 nan 0.000 0.591 17 T N 4.420 118.640 114.554 -0.557 0.000 2.720 17 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 17 T C 2.227 176.963 174.700 0.060 0.000 1.037 17 T CA 1.230 63.219 62.100 -0.184 0.000 1.144 17 T CB 0.059 68.747 68.868 -0.301 0.000 0.864 17 T HN 0.512 nan 8.240 nan 0.000 0.444 18 M N 0.474 120.106 119.600 0.055 0.000 2.254 18 M HA 0.042 4.521 4.480 -0.002 0.000 0.265 18 M C 2.749 179.160 176.300 0.184 0.000 1.066 18 M CA 0.659 56.043 55.300 0.139 0.000 1.123 18 M CB -1.675 30.933 32.600 0.013 0.000 1.388 18 M HN 0.395 nan 8.290 nan 0.000 0.425 19 c N 0.386 119.119 118.600 0.221 0.000 2.457 19 c HA -0.155 4.414 4.570 -0.002 0.000 0.278 19 c C 2.870 176.982 174.090 0.036 0.000 1.309 19 c CA 1.166 57.575 56.329 0.133 0.000 1.735 19 c CB -0.740 41.852 42.510 0.137 0.000 1.992 19 c HN 0.632 nan 8.230 nan 0.000 0.493 20 Q N -0.833 118.953 119.800 -0.023 0.000 1.961 20 Q HA -0.041 4.298 4.340 -0.002 0.000 0.197 20 Q C -0.183 175.664 176.000 -0.254 0.000 0.977 20 Q CA 1.212 56.886 55.803 -0.214 0.000 0.830 20 Q CB -0.248 28.245 28.738 -0.409 0.000 0.896 20 Q HN 0.735 nan 8.270 nan 0.000 0.437 21 Y N 1.353 121.678 120.300 0.043 0.000 2.613 21 Y HA 0.110 4.659 4.550 -0.002 0.000 0.354 21 Y C 0.937 176.861 175.900 0.041 0.000 1.063 21 Y CA 0.247 58.374 58.100 0.045 0.000 1.384 21 Y CB 0.747 39.246 38.460 0.064 0.000 1.199 21 Y HN 0.260 nan 8.280 nan 0.000 0.517 22 T N -2.568 112.061 114.554 0.126 0.000 3.107 22 T HA 0.074 4.423 4.350 -0.002 0.000 0.249 22 T C 0.660 175.414 174.700 0.090 0.000 1.096 22 T CA -0.129 62.029 62.100 0.097 0.000 1.012 22 T CB 0.151 69.055 68.868 0.060 0.000 0.977 22 T HN 0.386 nan 8.240 nan 0.000 0.527 23 S N 2.529 118.289 115.700 0.100 0.000 2.480 23 S HA 0.458 4.927 4.470 -0.002 0.000 0.286 23 S C -1.541 173.091 174.600 0.053 0.000 1.180 23 S CA -1.660 56.582 58.200 0.069 0.000 1.075 23 S CB 1.536 64.773 63.200 0.062 0.000 0.996 23 S HN 0.120 nan 8.310 nan 0.000 0.487 24 P HA 0.053 nan 4.420 nan 0.000 0.231 24 P C 0.534 177.822 177.300 -0.020 0.000 1.168 24 P CA 0.412 63.521 63.100 0.015 0.000 0.779 24 P CB -0.451 31.265 31.700 0.027 0.000 0.844 25 T N -0.396 114.148 114.554 -0.017 0.000 2.869 25 T HA 0.371 4.720 4.350 -0.002 0.000 0.295 25 T C -2.328 172.297 174.700 -0.125 0.000 0.987 25 T CA -1.837 60.232 62.100 -0.052 0.000 1.109 25 T CB 0.690 69.560 68.868 0.004 0.000 0.932 25 T HN -0.052 nan 8.240 nan 0.000 0.518 26 P HA 0.335 nan 4.420 nan 0.000 0.274 26 P C 0.560 177.716 177.300 -0.240 0.000 1.246 26 P CA -0.236 62.656 63.100 -0.348 0.000 0.795 26 P CB 0.368 31.677 31.700 -0.651 0.000 1.006 27 G N 0.864 109.530 108.800 -0.222 0.000 2.580 27 G HA2 0.307 4.267 3.960 -0.002 0.000 0.278 27 G HA3 0.307 4.267 3.960 -0.002 0.000 0.278 27 G C -1.502 173.318 174.900 -0.134 0.000 1.212 27 G CA -1.188 43.831 45.100 -0.135 0.000 0.939 27 G HN 0.336 nan 8.290 nan 0.000 0.513 28 P HA -0.102 nan 4.420 nan 0.000 0.222 28 P C 1.919 179.164 177.300 -0.091 0.000 1.147 28 P CA 0.831 63.901 63.100 -0.050 0.000 0.790 28 P CB 0.129 31.818 31.700 -0.018 0.000 0.780 29 M N -0.575 118.929 119.600 -0.160 0.000 2.267 29 M HA -0.091 4.388 4.480 -0.002 0.000 0.263 29 M C 0.929 176.984 176.300 -0.409 0.000 1.063 29 M CA 0.987 56.138 55.300 -0.250 0.000 1.090 29 M CB -1.520 30.891 32.600 -0.316 0.000 1.392 29 M HN -0.021 nan 8.290 nan 0.000 0.422 30 c N 2.828 121.192 118.600 -0.392 0.000 2.861 30 c HA 0.383 4.952 4.570 -0.002 0.000 0.542 30 c C 0.606 174.705 174.090 0.016 0.000 1.074 30 c CA -1.426 54.657 56.329 -0.411 0.000 1.232 30 c CB -2.374 39.921 42.510 -0.358 0.000 1.433 30 c HN 0.170 nan 8.230 nan 0.000 0.606 31 L N 1.550 122.811 121.223 0.063 0.000 2.490 31 L HA 0.363 4.702 4.340 -0.002 0.000 0.274 31 L C 1.231 178.232 176.870 0.217 0.000 1.201 31 L CA 1.339 56.268 54.840 0.148 0.000 0.869 31 L CB -0.328 41.809 42.059 0.131 0.000 1.123 31 L HN 0.732 nan 8.230 nan 0.000 0.484 32 E N 1.992 122.275 120.200 0.138 0.000 2.131 32 E HA -0.244 4.105 4.350 -0.002 0.000 0.166 32 E C -0.391 176.270 176.600 0.101 0.000 1.514 32 E CA 1.412 57.845 56.400 0.055 0.000 0.646 32 E CB -2.586 27.139 29.700 0.042 0.000 1.051 32 E HN 0.628 nan 8.360 nan 0.000 0.315 33 Y N -1.068 119.288 120.300 0.094 0.000 2.334 33 Y HA 0.777 5.326 4.550 -0.001 0.000 0.325 33 Y C 0.846 176.793 175.900 0.078 0.000 1.308 33 Y CA -0.861 57.313 58.100 0.124 0.000 1.389 33 Y CB 1.434 39.952 38.460 0.096 0.000 1.328 33 Y HN 0.886 nan 8.280 nan 0.000 0.532 34 S N -0.453 115.415 115.700 0.281 0.000 2.636 34 S HA 0.330 4.799 4.470 -0.002 0.000 0.268 34 S C -0.754 173.951 174.600 0.175 0.000 1.159 34 S CA -0.782 57.504 58.200 0.142 0.000 0.815 34 S CB 1.044 64.273 63.200 0.048 0.000 1.130 34 S HN 1.183 nan 8.310 nan 0.000 0.471 35 N N -0.228 118.533 118.700 0.102 0.000 2.725 35 N HA -0.143 4.596 4.740 -0.002 0.000 0.251 35 N C -0.476 175.042 175.510 0.013 0.000 1.031 35 N CA 0.755 53.841 53.050 0.059 0.000 0.720 35 N CB -1.533 36.999 38.487 0.074 0.000 0.930 35 N HN 0.808 nan 8.380 nan 0.000 0.543 36 V N 0.386 120.319 119.914 0.031 0.000 2.740 36 V HA 0.558 4.677 4.120 -0.002 0.000 0.303 36 V C 1.786 177.789 176.094 -0.152 0.000 1.054 36 V CA 0.750 63.020 62.300 -0.051 0.000 1.106 36 V CB 0.597 32.422 31.823 0.004 0.000 0.957 36 V HN 0.858 nan 8.190 nan 0.000 0.486 37 G N 4.191 112.806 108.800 -0.308 0.000 2.645 37 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.246 37 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.246 37 G C -0.872 173.655 174.900 -0.621 0.000 1.322 37 G CA 0.142 45.007 45.100 -0.391 0.000 0.898 37 G HN 0.705 nan 8.290 nan 0.000 0.573 38 F N -0.019 119.960 119.950 0.050 0.000 2.599 38 F HA 0.641 5.167 4.527 -0.002 0.000 0.311 38 F C 1.016 176.797 175.800 -0.032 0.000 1.076 38 F CA -0.017 57.989 58.000 0.009 0.000 0.937 38 F CB 2.021 41.004 39.000 -0.027 0.000 1.282 38 F HN 0.857 nan 8.300 nan 0.000 0.460 39 T N -2.557 112.098 114.554 0.167 0.000 2.813 39 T HA 0.128 4.477 4.350 -0.002 0.000 0.297 39 T C 0.601 175.293 174.700 -0.013 0.000 1.036 39 T CA -0.556 61.579 62.100 0.058 0.000 1.044 39 T CB 0.805 69.696 68.868 0.038 0.000 0.993 39 T HN 0.524 nan 8.240 nan 0.000 0.535 40 D N 0.953 121.311 120.400 -0.070 0.000 2.178 40 D HA -0.039 4.600 4.640 -0.002 0.000 0.202 40 D C 2.391 178.598 176.300 -0.154 0.000 0.974 40 D CA 1.422 55.327 54.000 -0.158 0.000 0.841 40 D CB -0.699 40.026 40.800 -0.124 0.000 0.953 40 D HN 0.754 nan 8.370 nan 0.000 0.478 41 A N 1.368 124.137 122.820 -0.084 0.000 1.892 41 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 41 A C 2.081 179.615 177.584 -0.084 0.000 1.188 41 A CA 1.798 53.795 52.037 -0.067 0.000 0.631 41 A CB -0.628 18.354 19.000 -0.031 0.000 0.822 41 A HN 0.236 nan 8.150 nan 0.000 0.447 42 E N -0.551 119.608 120.200 -0.068 0.000 2.152 42 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 42 E C 2.062 178.502 176.600 -0.267 0.000 0.983 42 E CA 1.134 57.491 56.400 -0.072 0.000 0.818 42 E CB -0.094 29.674 29.700 0.114 0.000 0.758 42 E HN 0.610 nan 8.360 nan 0.000 0.467 43 K N 0.704 120.852 120.400 -0.420 0.000 2.097 43 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 43 K C 1.536 177.890 176.600 -0.409 0.000 1.050 43 K CA 1.350 57.187 56.287 -0.750 0.000 0.938 43 K CB 0.044 31.795 32.500 -1.248 0.000 0.718 43 K HN 0.054 nan 8.250 nan 0.000 0.442 44 D N 0.824 121.066 120.400 -0.264 0.000 2.144 44 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 44 D C 1.852 178.115 176.300 -0.062 0.000 0.978 44 D CA 1.127 55.054 54.000 -0.123 0.000 0.833 44 D CB -0.277 40.466 40.800 -0.096 0.000 0.961 44 D HN 0.166 nan 8.370 nan 0.000 0.470 45 A N 1.022 123.796 122.820 -0.076 0.000 1.903 45 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 45 A C 2.360 179.948 177.584 0.006 0.000 1.191 45 A CA 1.292 53.309 52.037 -0.034 0.000 0.638 45 A CB -0.845 18.133 19.000 -0.037 0.000 0.823 45 A HN 0.223 nan 8.150 nan 0.000 0.451 46 I N -0.685 119.885 120.570 -0.001 0.000 2.202 46 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 46 I C 2.367 178.652 176.117 0.280 0.000 1.091 46 I CA 1.129 62.509 61.300 0.133 0.000 1.368 46 I CB -0.356 37.703 38.000 0.098 0.000 1.058 46 I HN 0.171 nan 8.210 nan 0.000 0.410 47 V N 1.263 121.286 119.914 0.183 0.000 2.295 47 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 47 V C 2.170 178.364 176.094 0.167 0.000 1.049 47 V CA 1.868 64.280 62.300 0.186 0.000 1.024 47 V CB -0.909 31.005 31.823 0.153 0.000 0.648 47 V HN 0.443 nan 8.190 nan 0.000 0.447 48 N N 0.129 118.887 118.700 0.098 0.000 2.104 48 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 48 N C 1.876 177.423 175.510 0.063 0.000 1.024 48 N CA 1.166 54.254 53.050 0.063 0.000 0.853 48 N CB -0.354 38.148 38.487 0.025 0.000 1.008 48 N HN 0.333 nan 8.380 nan 0.000 0.424 49 K N 0.744 121.184 120.400 0.066 0.000 2.026 49 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 49 K C 1.899 178.499 176.600 -0.000 0.000 1.048 49 K CA 1.228 57.516 56.287 0.001 0.000 0.929 49 K CB -0.536 31.940 32.500 -0.041 0.000 0.713 49 K HN 0.386 nan 8.250 nan 0.000 0.439 50 H N 0.420 119.536 119.070 0.076 0.000 2.353 50 H HA -0.047 4.508 4.556 -0.002 0.000 0.300 50 H C 1.892 177.257 175.328 0.061 0.000 1.090 50 H CA 1.816 57.932 56.048 0.113 0.000 1.327 50 H CB 0.026 29.895 29.762 0.179 0.000 1.383 50 H HN 0.241 nan 8.280 nan 0.000 0.508 51 N N 0.622 119.424 118.700 0.170 0.000 2.142 51 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 51 N C 1.712 177.242 175.510 0.033 0.000 1.023 51 N CA 1.028 54.130 53.050 0.088 0.000 0.852 51 N CB -0.252 38.277 38.487 0.070 0.000 0.998 51 N HN 0.519 nan 8.380 nan 0.000 0.424 52 E N 0.840 121.046 120.200 0.010 0.000 2.065 52 E HA -0.166 4.183 4.350 -0.002 0.000 0.201 52 E C 2.089 178.648 176.600 -0.067 0.000 1.016 52 E CA 1.013 57.394 56.400 -0.031 0.000 0.818 52 E CB -0.229 29.442 29.700 -0.049 0.000 0.749 52 E HN 0.264 nan 8.360 nan 0.000 0.453 53 L N 0.297 121.449 121.223 -0.118 0.000 2.012 53 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 53 L C 2.666 179.524 176.870 -0.019 0.000 1.073 53 L CA 1.341 56.053 54.840 -0.213 0.000 0.748 53 L CB -0.394 41.456 42.059 -0.349 0.000 0.891 53 L HN 0.071 nan 8.230 nan 0.000 0.431 54 R N -0.321 120.194 120.500 0.026 0.000 2.080 54 R HA -0.243 4.096 4.340 -0.002 0.000 0.236 54 R C 2.701 178.990 176.300 -0.019 0.000 1.137 54 R CA 2.123 58.235 56.100 0.020 0.000 0.943 54 R CB -0.804 29.515 30.300 0.031 0.000 0.846 54 R HN 0.492 nan 8.270 nan 0.000 0.431 55 Q N 1.491 121.282 119.800 -0.014 0.000 2.096 55 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 55 Q C 1.972 177.963 176.000 -0.016 0.000 0.982 55 Q CA 2.018 57.808 55.803 -0.022 0.000 0.850 55 Q CB -0.777 27.953 28.738 -0.013 0.000 0.901 55 Q HN 0.512 nan 8.270 nan 0.000 0.422 56 R N -0.424 120.075 120.500 -0.002 0.000 2.097 56 R HA -0.127 4.212 4.340 -0.002 0.000 0.236 56 R C 2.277 178.610 176.300 0.054 0.000 1.135 56 R CA 2.064 58.179 56.100 0.026 0.000 0.934 56 R CB -0.765 29.550 30.300 0.025 0.000 0.846 56 R HN 0.380 nan 8.270 nan 0.000 0.431 57 V N 1.391 121.357 119.914 0.086 0.000 2.332 57 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 57 V C 2.621 178.667 176.094 -0.080 0.000 1.055 57 V CA 1.981 64.322 62.300 0.068 0.000 1.038 57 V CB -0.937 30.949 31.823 0.104 0.000 0.651 57 V HN 0.634 nan 8.190 nan 0.000 0.450 58 A N 0.692 123.426 122.820 -0.144 0.000 1.940 58 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 58 A C 2.381 179.910 177.584 -0.092 0.000 1.176 58 A CA 2.187 54.106 52.037 -0.196 0.000 0.631 58 A CB -0.641 18.265 19.000 -0.157 0.000 0.814 58 A HN 0.716 nan 8.150 nan 0.000 0.446 59 S N -1.734 113.945 115.700 -0.035 0.000 2.593 59 S HA 0.377 4.846 4.470 -0.002 0.000 0.217 59 S C 1.274 175.901 174.600 0.044 0.000 0.966 59 S CA 0.961 59.162 58.200 0.001 0.000 0.914 59 S CB -0.473 62.730 63.200 0.005 0.000 0.776 59 S HN 1.965 nan 8.310 nan 0.000 0.523 60 G N 1.555 110.388 108.800 0.054 0.000 2.160 60 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.244 60 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.244 60 G C 0.753 175.714 174.900 0.103 0.000 1.022 60 G CA 0.447 45.615 45.100 0.113 0.000 0.741 60 G HN 0.469 nan 8.290 nan 0.000 0.508 61 K N -0.374 120.074 120.400 0.080 0.000 2.335 61 K HA 0.124 4.443 4.320 -0.002 0.000 0.195 61 K C 0.930 177.583 176.600 0.088 0.000 1.058 61 K CA 0.207 56.536 56.287 0.070 0.000 0.988 61 K CB 0.363 32.893 32.500 0.051 0.000 0.880 61 K HN 0.469 nan 8.250 nan 0.000 0.513 62 E N 1.428 121.701 120.200 0.122 0.000 2.299 62 E HA 0.038 4.387 4.350 -0.002 0.000 0.272 62 E C 0.374 177.040 176.600 0.110 0.000 1.043 62 E CA 0.315 56.803 56.400 0.146 0.000 0.895 62 E CB 0.611 30.445 29.700 0.223 0.000 1.011 62 E HN 0.001 nan 8.360 nan 0.000 0.432 63 M N 3.548 123.198 119.600 0.082 0.000 2.313 63 M HA 0.223 4.702 4.480 -0.002 0.000 0.273 63 M C -0.049 176.275 176.300 0.040 0.000 1.049 63 M CA -0.063 55.272 55.300 0.060 0.000 1.004 63 M CB 0.391 33.019 32.600 0.047 0.000 1.461 63 M HN 0.297 nan 8.290 nan 0.000 0.514 64 R N -0.092 120.426 120.500 0.031 0.000 2.549 64 R HA 0.752 5.091 4.340 -0.002 0.000 0.267 64 R C -0.219 176.079 176.300 -0.004 0.000 1.045 64 R CA -0.209 55.892 56.100 0.003 0.000 1.115 64 R CB 1.259 31.550 30.300 -0.015 0.000 1.121 64 R HN 0.208 nan 8.270 nan 0.000 0.543 65 G N -0.406 108.384 108.800 -0.017 0.000 2.301 65 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.290 65 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.290 65 G C 0.226 175.083 174.900 -0.072 0.000 1.669 65 G CA -0.684 44.400 45.100 -0.026 0.000 0.945 65 G HN 0.449 nan 8.290 nan 0.000 0.710 66 T N 0.537 115.020 114.554 -0.119 0.000 2.699 66 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 66 T C 1.859 176.469 174.700 -0.150 0.000 1.036 66 T CA 2.032 64.052 62.100 -0.134 0.000 1.147 66 T CB -0.076 68.680 68.868 -0.187 0.000 0.862 66 T HN 0.602 nan 8.240 nan 0.000 0.446 67 N N 0.857 119.431 118.700 -0.210 0.000 2.251 67 N HA 0.328 5.067 4.740 -0.002 0.000 0.217 67 N C 0.327 175.765 175.510 -0.120 0.000 1.124 67 N CA 0.563 53.501 53.050 -0.186 0.000 0.843 67 N CB 0.194 38.513 38.487 -0.279 0.000 1.024 67 N HN 0.558 nan 8.380 nan 0.000 0.501 68 G N 0.016 108.766 108.800 -0.084 0.000 2.434 68 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.671 68 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.671 68 G C -3.028 171.867 174.900 -0.009 0.000 1.280 68 G CA -0.803 44.273 45.100 -0.039 0.000 0.975 68 G HN 0.086 nan 8.290 nan 0.000 0.510 69 P HA 0.251 nan 4.420 nan 0.000 0.272 69 P C -0.765 176.594 177.300 0.098 0.000 1.230 69 P CA 0.007 63.142 63.100 0.057 0.000 0.788 69 P CB 0.571 32.306 31.700 0.059 0.000 0.949 70 Q N 2.091 121.977 119.800 0.143 0.000 2.294 70 Q HA 0.322 4.661 4.340 -0.002 0.000 0.257 70 Q C -1.892 174.241 176.000 0.222 0.000 0.955 70 Q CA -1.807 54.132 55.803 0.227 0.000 0.936 70 Q CB 0.085 28.990 28.738 0.279 0.000 1.188 70 Q HN 0.406 nan 8.270 nan 0.000 0.420 71 P HA 0.269 nan 4.420 nan 0.000 0.274 71 P C -2.548 174.881 177.300 0.215 0.000 1.246 71 P CA -1.477 61.742 63.100 0.199 0.000 0.795 71 P CB 0.146 31.936 31.700 0.151 0.000 1.006 72 P HA 0.226 nan 4.420 nan 0.000 0.274 72 P C -0.893 176.432 177.300 0.043 0.000 1.246 72 P CA -0.203 62.906 63.100 0.016 0.000 0.795 72 P CB 0.533 32.218 31.700 -0.025 0.000 1.006 73 A N 1.525 124.288 122.820 -0.095 0.000 2.324 73 A HA 0.427 4.746 4.320 -0.002 0.000 0.330 73 A C 1.277 178.846 177.584 -0.025 0.000 1.165 73 A CA -0.651 51.355 52.037 -0.051 0.000 0.813 73 A CB 0.677 19.440 19.000 -0.395 0.000 1.197 73 A HN 0.299 nan 8.150 nan 0.000 0.484 74 V N 1.481 121.409 119.914 0.024 0.000 2.270 74 V HA 0.066 4.185 4.120 -0.002 0.000 0.245 74 V C 1.638 177.721 176.094 -0.019 0.000 1.043 74 V CA 2.615 64.913 62.300 -0.003 0.000 1.014 74 V CB -0.928 30.898 31.823 0.004 0.000 0.645 74 V HN 1.038 nan 8.190 nan 0.000 0.447 75 K N -0.233 120.156 120.400 -0.018 0.000 2.324 75 K HA 0.809 5.128 4.320 -0.002 0.000 0.253 75 K C -0.949 175.618 176.600 -0.054 0.000 0.932 75 K CA -0.580 55.689 56.287 -0.031 0.000 0.799 75 K CB 1.652 34.140 32.500 -0.021 0.000 1.154 75 K HN 0.176 nan 8.250 nan 0.000 0.425 76 M N 4.062 123.625 119.600 -0.061 0.000 2.167 76 M HA 0.294 4.773 4.480 -0.002 0.000 0.218 76 M C -2.809 173.466 176.300 -0.041 0.000 0.968 76 M CA -1.777 53.477 55.300 -0.077 0.000 1.004 76 M CB 1.728 34.247 32.600 -0.135 0.000 2.485 76 M HN 0.529 nan 8.290 nan 0.000 0.404 77 P HA 0.246 nan 4.420 nan 0.000 0.275 77 P C -0.768 176.536 177.300 0.007 0.000 1.227 77 P CA -0.082 63.015 63.100 -0.005 0.000 0.781 77 P CB 0.540 32.240 31.700 -0.000 0.000 0.906 78 N N 1.674 120.383 118.700 0.015 0.000 2.407 78 N HA 0.046 4.785 4.740 -0.002 0.000 0.250 78 N C 0.231 175.763 175.510 0.036 0.000 1.236 78 N CA 0.186 53.254 53.050 0.030 0.000 0.879 78 N CB 0.185 38.690 38.487 0.031 0.000 1.088 78 N HN 0.379 nan 8.380 nan 0.000 0.450 79 L N 1.343 122.596 121.223 0.050 0.000 2.349 79 L HA 0.226 4.565 4.340 -0.002 0.000 0.275 79 L C 1.146 178.045 176.870 0.048 0.000 1.115 79 L CA -0.402 54.460 54.840 0.038 0.000 0.820 79 L CB 0.576 42.654 42.059 0.031 0.000 1.135 79 L HN 0.561 nan 8.230 nan 0.000 0.445 80 T N -1.295 113.284 114.554 0.041 0.000 2.888 80 T HA 0.229 4.578 4.350 -0.002 0.000 0.284 80 T C -0.373 174.384 174.700 0.095 0.000 1.017 80 T CA -0.761 61.387 62.100 0.081 0.000 1.022 80 T CB 1.732 70.644 68.868 0.074 0.000 1.013 80 T HN 0.546 nan 8.240 nan 0.000 0.465 81 W N 3.345 124.624 121.300 -0.034 0.000 2.190 81 W HA 0.305 4.964 4.660 -0.001 0.000 0.330 81 W C -0.835 175.674 176.519 -0.016 0.000 1.299 81 W CA 0.190 57.507 57.345 -0.047 0.000 1.215 81 W CB 0.525 29.958 29.460 -0.046 0.000 1.147 81 W HN 0.810 nan 8.180 nan 0.000 0.563 82 D N 8.096 128.180 120.400 -0.527 0.000 2.542 82 D HA 0.147 4.786 4.640 -0.002 0.000 0.252 82 D C -1.639 174.448 176.300 -0.354 0.000 1.222 82 D CA -1.699 52.140 54.000 -0.268 0.000 0.895 82 D CB 2.573 43.276 40.800 -0.162 0.000 1.207 82 D HN 0.085 nan 8.370 nan 0.000 0.558 83 P HA -0.097 nan 4.420 nan 0.000 0.219 83 P C 1.143 178.462 177.300 0.031 0.000 1.150 83 P CA 0.679 63.835 63.100 0.094 0.000 0.814 83 P CB 0.773 32.590 31.700 0.196 0.000 0.787 84 E N 0.359 120.570 120.200 0.018 0.000 2.017 84 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 84 E C 2.229 178.831 176.600 0.003 0.000 0.997 84 E CA 1.026 57.453 56.400 0.044 0.000 0.804 84 E CB -0.502 29.233 29.700 0.059 0.000 0.757 84 E HN 0.110 nan 8.360 nan 0.000 0.448 85 L N 0.488 121.677 121.223 -0.057 0.000 2.043 85 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 85 L C 2.747 179.520 176.870 -0.162 0.000 1.075 85 L CA 1.248 56.021 54.840 -0.110 0.000 0.752 85 L CB -0.721 41.234 42.059 -0.173 0.000 0.891 85 L HN 0.258 nan 8.230 nan 0.000 0.432 86 A N 0.468 123.145 122.820 -0.238 0.000 1.883 86 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 86 A C 2.428 180.019 177.584 0.013 0.000 1.186 86 A CA 2.658 54.601 52.037 -0.157 0.000 0.624 86 A CB -1.084 17.875 19.000 -0.069 0.000 0.822 86 A HN 0.560 nan 8.150 nan 0.000 0.444 87 T N -1.970 112.607 114.554 0.039 0.000 2.915 87 T HA 0.019 4.368 4.350 -0.002 0.000 0.269 87 T C 1.765 176.477 174.700 0.021 0.000 1.071 87 T CA 1.340 63.475 62.100 0.058 0.000 1.132 87 T CB -0.486 68.431 68.868 0.080 0.000 0.878 87 T HN 0.367 nan 8.240 nan 0.000 0.479 88 I N 1.418 121.980 120.570 -0.014 0.000 2.406 88 I HA 0.038 4.207 4.170 -0.002 0.000 0.249 88 I C 3.157 179.254 176.117 -0.032 0.000 1.122 88 I CA 0.874 62.140 61.300 -0.057 0.000 1.431 88 I CB -0.510 37.428 38.000 -0.105 0.000 1.087 88 I HN 0.328 nan 8.210 nan 0.000 0.424 89 A N 0.327 123.129 122.820 -0.030 0.000 1.902 89 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 89 A C 2.242 179.830 177.584 0.007 0.000 1.181 89 A CA 1.788 53.824 52.037 -0.002 0.000 0.623 89 A CB -0.579 18.399 19.000 -0.036 0.000 0.818 89 A HN 0.371 nan 8.150 nan 0.000 0.443 90 Q N -0.183 119.621 119.800 0.006 0.000 2.167 90 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 90 Q C 2.099 178.065 176.000 -0.057 0.000 0.970 90 Q CA 1.968 57.755 55.803 -0.027 0.000 0.855 90 Q CB -0.294 28.451 28.738 0.010 0.000 0.911 90 Q HN 0.641 nan 8.270 nan 0.000 0.438 91 R N -0.948 119.542 120.500 -0.017 0.000 2.075 91 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 91 R C 2.115 178.393 176.300 -0.037 0.000 1.126 91 R CA 1.636 57.724 56.100 -0.021 0.000 0.963 91 R CB -0.740 29.575 30.300 0.025 0.000 0.858 91 R HN 0.593 nan 8.270 nan 0.000 0.435 92 W N 0.717 121.893 121.300 -0.207 0.000 2.402 92 W HA -0.124 4.535 4.660 -0.001 0.000 0.286 92 W C 1.559 177.952 176.519 -0.211 0.000 1.221 92 W CA 0.999 58.198 57.345 -0.243 0.000 1.257 92 W CB -0.080 29.270 29.460 -0.184 0.000 1.120 92 W HN 0.284 nan 8.180 nan 0.000 0.551 93 A N 1.279 123.889 122.820 -0.350 0.000 1.933 93 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 93 A C 1.495 178.872 177.584 -0.344 0.000 1.175 93 A CA 1.843 53.568 52.037 -0.521 0.000 0.628 93 A CB -1.131 17.626 19.000 -0.406 0.000 0.814 93 A HN 0.333 nan 8.150 nan 0.000 0.444 94 N N 0.082 118.604 118.700 -0.296 0.000 2.609 94 N HA -0.059 4.680 4.740 -0.002 0.000 0.190 94 N C 1.071 176.362 175.510 -0.365 0.000 1.157 94 N CA 0.642 53.516 53.050 -0.293 0.000 0.918 94 N CB 0.009 38.350 38.487 -0.245 0.000 0.978 94 N HN 0.481 nan 8.380 nan 0.000 0.448 95 Q N -0.985 118.528 119.800 -0.477 0.000 2.319 95 Q HA 0.200 4.539 4.340 -0.002 0.000 0.209 95 Q C 0.484 176.185 176.000 -0.498 0.000 0.884 95 Q CA -0.048 55.432 55.803 -0.539 0.000 0.938 95 Q CB -0.316 27.951 28.738 -0.786 0.000 1.098 95 Q HN 0.236 nan 8.270 nan 0.000 0.517 96 c N 2.503 120.856 118.600 -0.412 0.000 4.165 96 c HA -0.125 4.444 4.570 -0.002 0.000 0.299 96 c C 0.753 174.578 174.090 -0.441 0.000 1.445 96 c CA 1.160 57.221 56.329 -0.447 0.000 2.029 96 c CB -3.032 38.910 42.510 -0.948 0.000 1.288 96 c HN 0.546 nan 8.230 nan 0.000 0.752 97 T N -2.658 111.627 114.554 -0.448 0.000 2.809 97 T HA 0.511 4.860 4.350 -0.002 0.000 0.296 97 T C -0.567 174.009 174.700 -0.208 0.000 1.015 97 T CA -0.478 61.464 62.100 -0.264 0.000 0.954 97 T CB 0.782 69.565 68.868 -0.143 0.000 0.950 97 T HN 0.372 nan 8.240 nan 0.000 0.450 98 F N 5.082 124.862 119.950 -0.283 0.000 2.613 98 F HA 0.351 4.877 4.527 -0.002 0.000 0.341 98 F C 0.538 176.349 175.800 0.018 0.000 1.288 98 F CA 0.088 57.953 58.000 -0.225 0.000 1.103 98 F CB -0.485 38.377 39.000 -0.230 0.000 1.423 98 F HN 0.870 nan 8.300 nan 0.000 0.651 99 E N 2.299 122.426 120.200 -0.121 0.000 2.427 99 E HA 0.241 4.590 4.350 -0.002 0.000 0.279 99 E C -1.397 175.300 176.600 0.161 0.000 1.120 99 E CA -1.173 55.200 56.400 -0.045 0.000 0.869 99 E CB 0.757 30.544 29.700 0.146 0.000 1.393 99 E HN 0.248 nan 8.360 nan 0.000 0.443 100 H N 0.985 120.139 119.070 0.141 0.000 2.629 100 H HA 0.130 4.685 4.556 -0.001 0.000 0.357 100 H C -0.400 174.767 175.328 -0.267 0.000 1.121 100 H CA 0.216 56.277 56.048 0.021 0.000 1.406 100 H CB 0.789 30.499 29.762 -0.086 0.000 1.456 100 H HN 0.579 nan 8.280 nan 0.000 0.579 101 D N 0.227 120.176 120.400 -0.752 0.000 2.358 101 D HA 0.157 4.796 4.640 -0.002 0.000 0.244 101 D C 1.006 176.979 176.300 -0.546 0.000 1.163 101 D CA -0.471 52.800 54.000 -1.215 0.000 0.945 101 D CB 0.741 40.474 40.800 -1.779 0.000 1.152 101 D HN 0.465 nan 8.370 nan 0.000 0.451 102 A N 0.556 123.116 122.820 -0.433 0.000 1.902 102 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 102 A C 1.096 178.545 177.584 -0.225 0.000 1.181 102 A CA 1.174 53.066 52.037 -0.243 0.000 0.623 102 A CB -0.328 18.570 19.000 -0.171 0.000 0.818 102 A HN 0.736 nan 8.150 nan 0.000 0.443 103 C N -1.316 117.815 119.300 -0.281 0.000 3.090 103 C HA 0.674 5.133 4.460 -0.002 0.000 0.347 103 C C 0.286 175.036 174.990 -0.399 0.000 1.147 103 C CA -0.315 58.562 59.018 -0.235 0.000 1.305 103 C CB 1.448 29.130 27.740 -0.097 0.000 1.692 103 C HN 0.636 nan 8.230 nan 0.000 0.506 104 R N 2.465 122.788 120.500 -0.296 0.000 2.569 104 R HA 0.274 4.613 4.340 -0.002 0.000 0.422 104 R C -0.486 175.814 176.300 -0.000 0.000 0.980 104 R CA -0.409 55.479 56.100 -0.353 0.000 1.164 104 R CB -0.463 29.674 30.300 -0.272 0.000 1.520 104 R HN 0.631 nan 8.270 nan 0.000 0.567 105 N N 1.540 120.322 118.700 0.138 0.000 2.326 105 N HA 0.189 4.928 4.740 -0.002 0.000 0.239 105 N C 0.276 175.905 175.510 0.199 0.000 1.301 105 N CA -0.006 53.135 53.050 0.151 0.000 0.909 105 N CB 1.092 39.640 38.487 0.101 0.000 1.156 105 N HN 0.220 nan 8.380 nan 0.000 0.462 106 V N -4.545 115.429 119.914 0.100 0.000 3.158 106 V HA 0.728 4.847 4.120 -0.002 0.000 0.311 106 V C 1.348 177.378 176.094 -0.107 0.000 1.181 106 V CA -0.311 62.012 62.300 0.037 0.000 1.054 106 V CB 0.751 32.541 31.823 -0.055 0.000 1.085 106 V HN 0.652 nan 8.190 nan 0.000 0.446 107 E N 0.109 120.216 120.200 -0.155 0.000 2.118 107 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 107 E C 1.930 178.380 176.600 -0.248 0.000 0.992 107 E CA 2.167 58.459 56.400 -0.181 0.000 0.804 107 E CB -0.595 28.997 29.700 -0.180 0.000 0.741 107 E HN 0.827 nan 8.360 nan 0.000 0.458 108 R N -1.601 118.616 120.500 -0.471 0.000 2.090 108 R HA 0.195 4.534 4.340 -0.002 0.000 0.228 108 R C -0.060 175.957 176.300 -0.471 0.000 1.110 108 R CA 1.181 56.904 56.100 -0.628 0.000 0.973 108 R CB 0.021 29.652 30.300 -1.114 0.000 0.869 108 R HN 0.563 nan 8.270 nan 0.000 0.440 109 F N -3.586 116.359 119.950 -0.008 0.000 2.799 109 F HA 0.538 5.065 4.527 -0.002 0.000 0.316 109 F C -1.123 174.661 175.800 -0.025 0.000 1.155 109 F CA -2.355 55.635 58.000 -0.017 0.000 0.916 109 F CB 0.310 39.299 39.000 -0.019 0.000 1.294 109 F HN -0.214 nan 8.300 nan 0.000 0.447 110 A N 0.842 123.808 122.820 0.243 0.000 2.483 110 A HA 0.603 4.922 4.320 -0.002 0.000 0.238 110 A C -0.654 177.005 177.584 0.124 0.000 1.070 110 A CA -0.289 51.815 52.037 0.112 0.000 0.770 110 A CB 0.226 19.227 19.000 0.002 0.000 1.008 110 A HN 0.881 nan 8.150 nan 0.000 0.497 111 V N 1.925 121.869 119.914 0.051 0.000 2.495 111 V HA 0.604 4.723 4.120 -0.002 0.000 0.298 111 V C 1.012 177.043 176.094 -0.105 0.000 1.031 111 V CA -0.012 62.291 62.300 0.007 0.000 0.871 111 V CB 1.499 33.356 31.823 0.057 0.000 0.988 111 V HN 1.236 nan 8.190 nan 0.000 0.432 112 G N 2.811 111.527 108.800 -0.140 0.000 2.557 112 G HA2 0.600 4.559 3.960 -0.002 0.000 0.292 112 G HA3 0.600 4.559 3.960 -0.002 0.000 0.292 112 G C -0.844 174.007 174.900 -0.082 0.000 1.237 112 G CA -0.267 44.715 45.100 -0.197 0.000 0.978 112 G HN 0.648 nan 8.290 nan 0.000 0.498 113 Q N -0.828 118.891 119.800 -0.135 0.000 2.352 113 Q HA 0.277 4.616 4.340 -0.002 0.000 0.270 113 Q C -1.784 174.148 176.000 -0.113 0.000 1.006 113 Q CA -0.778 55.010 55.803 -0.024 0.000 0.880 113 Q CB 1.673 30.411 28.738 -0.001 0.000 1.392 113 Q HN 0.516 nan 8.270 nan 0.000 0.401 114 N N 2.942 121.607 118.700 -0.058 0.000 2.269 114 N HA 0.637 5.376 4.740 -0.002 0.000 0.304 114 N C -1.237 174.268 175.510 -0.008 0.000 1.072 114 N CA -0.246 52.573 53.050 -0.385 0.000 0.802 114 N CB 1.682 39.462 38.487 -1.177 0.000 1.348 114 N HN 0.529 nan 8.380 nan 0.000 0.484 115 I N 0.855 121.587 120.570 0.271 0.000 2.608 115 I HA 0.753 4.922 4.170 -0.002 0.000 0.295 115 I C -0.587 176.011 176.117 0.801 0.000 1.049 115 I CA -0.795 60.746 61.300 0.402 0.000 1.063 115 I CB 1.987 39.936 38.000 -0.084 0.000 1.248 115 I HN 0.505 nan 8.210 nan 0.000 0.424 116 A N 4.315 127.639 122.820 0.840 0.000 2.574 116 A HA 0.961 5.280 4.320 -0.002 0.000 0.297 116 A C -1.634 176.408 177.584 0.763 0.000 1.062 116 A CA -0.503 51.999 52.037 0.776 0.000 0.686 116 A CB 1.923 21.178 19.000 0.424 0.000 1.285 116 A HN 0.863 nan 8.150 nan 0.000 0.403 117 A N 0.614 123.757 122.820 0.539 0.000 2.520 117 A HA 0.946 5.265 4.320 -0.002 0.000 0.298 117 A C -0.367 177.256 177.584 0.064 0.000 1.051 117 A CA 0.131 52.332 52.037 0.272 0.000 0.690 117 A CB 1.431 20.473 19.000 0.070 0.000 1.281 117 A HN 2.311 nan 8.150 nan 0.000 0.402 118 T N -1.213 113.394 114.554 0.088 0.000 2.903 118 T HA 0.827 5.176 4.350 -0.002 0.000 0.299 118 T C -0.282 174.445 174.700 0.044 0.000 1.093 118 T CA -0.464 61.664 62.100 0.047 0.000 1.002 118 T CB 1.762 70.677 68.868 0.078 0.000 1.127 118 T HN 0.725 nan 8.240 nan 0.000 0.488 119 S N 0.713 116.446 115.700 0.055 0.000 2.648 119 S HA 0.942 5.411 4.470 -0.002 0.000 0.305 119 S C -0.860 173.899 174.600 0.265 0.000 1.094 119 S CA -0.642 57.647 58.200 0.148 0.000 0.983 119 S CB 1.468 64.764 63.200 0.159 0.000 1.101 119 S HN 1.382 nan 8.310 nan 0.000 0.514 120 S N 0.378 116.265 115.700 0.312 0.000 2.543 120 S HA 0.458 4.927 4.470 -0.002 0.000 0.274 120 S C -1.214 173.107 174.600 -0.465 0.000 1.149 120 S CA -0.815 57.391 58.200 0.009 0.000 0.866 120 S CB 1.120 64.273 63.200 -0.078 0.000 1.111 120 S HN 0.396 nan 8.310 nan 0.000 0.457 121 S N 2.337 117.351 115.700 -1.143 0.000 2.437 121 S HA 0.597 5.066 4.470 -0.002 0.000 0.304 121 S C 0.976 175.264 174.600 -0.520 0.000 1.167 121 S CA 0.570 58.080 58.200 -1.150 0.000 1.106 121 S CB -0.591 61.949 63.200 -1.100 0.000 1.099 121 S HN 1.903 nan 8.310 nan 0.000 0.524 125 K N 0.507 120.829 120.400 -0.130 0.000 2.901 125 K HA 0.458 4.777 4.320 -0.002 0.000 0.199 125 K C -0.272 176.245 176.600 -0.140 0.000 1.140 125 K CA -0.361 55.851 56.287 -0.125 0.000 1.030 125 K CB -0.071 32.378 32.500 -0.085 0.000 1.437 125 K HN 0.615 nan 8.250 nan 0.000 0.552 126 S N -0.657 114.901 115.700 -0.237 0.000 2.605 126 S HA 0.588 5.057 4.470 -0.002 0.000 0.308 126 S C 0.164 174.611 174.600 -0.255 0.000 1.113 126 S CA -0.066 58.011 58.200 -0.206 0.000 1.049 126 S CB 0.949 64.061 63.200 -0.145 0.000 1.001 126 S HN 0.667 nan 8.310 nan 0.000 0.480 127 T N 0.875 115.375 114.554 -0.089 0.000 2.909 127 T HA 0.471 4.820 4.350 -0.002 0.000 0.289 127 T C -2.004 172.744 174.700 0.080 0.000 1.005 127 T CA -1.722 60.377 62.100 -0.001 0.000 1.084 127 T CB 0.659 69.526 68.868 -0.003 0.000 0.975 127 T HN 0.296 nan 8.240 nan 0.000 0.509 128 P HA -0.106 nan 4.420 nan 0.000 0.216 128 P C 1.274 178.556 177.300 -0.030 0.000 1.153 128 P CA 0.975 64.140 63.100 0.108 0.000 0.858 128 P CB -0.083 31.719 31.700 0.169 0.000 0.789 129 N N -0.356 118.335 118.700 -0.016 0.000 2.091 129 N HA -0.191 4.548 4.740 -0.002 0.000 0.193 129 N C 1.592 177.053 175.510 -0.082 0.000 1.021 129 N CA 1.350 54.367 53.050 -0.054 0.000 0.862 129 N CB -0.727 37.740 38.487 -0.032 0.000 1.018 129 N HN 0.340 nan 8.380 nan 0.000 0.429 130 E N 0.001 120.165 120.200 -0.060 0.000 2.038 130 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 130 E C 1.917 178.447 176.600 -0.118 0.000 1.000 130 E CA 1.231 57.594 56.400 -0.062 0.000 0.803 130 E CB -0.135 29.543 29.700 -0.037 0.000 0.750 130 E HN 0.375 nan 8.360 nan 0.000 0.448 131 M N 0.065 119.559 119.600 -0.176 0.000 2.213 131 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 131 M C 2.188 178.048 176.300 -0.734 0.000 1.062 131 M CA 1.177 56.255 55.300 -0.369 0.000 1.105 131 M CB -0.145 32.260 32.600 -0.324 0.000 1.385 131 M HN 0.132 nan 8.290 nan 0.000 0.417 132 I N -0.045 120.182 120.570 -0.573 0.000 2.286 132 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 132 I C 2.159 178.232 176.117 -0.073 0.000 1.104 132 I CA 1.064 62.108 61.300 -0.426 0.000 1.397 132 I CB -0.285 37.563 38.000 -0.253 0.000 1.072 132 I HN 0.227 nan 8.210 nan 0.000 0.417 133 L N 0.156 121.339 121.223 -0.067 0.000 2.127 133 L HA -0.234 4.105 4.340 -0.002 0.000 0.211 133 L C 2.433 179.388 176.870 0.142 0.000 1.089 133 L CA 1.360 56.232 54.840 0.054 0.000 0.757 133 L CB -0.387 41.677 42.059 0.009 0.000 0.899 133 L HN 0.275 nan 8.230 nan 0.000 0.434 134 L N -2.207 119.041 121.223 0.041 0.000 2.109 134 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 134 L C 2.446 179.466 176.870 0.250 0.000 1.086 134 L CA 0.779 55.674 54.840 0.091 0.000 0.760 134 L CB -0.526 41.538 42.059 0.008 0.000 0.910 134 L HN 0.368 nan 8.230 nan 0.000 0.437 135 W N -0.294 121.115 121.300 0.181 0.000 2.333 135 W HA -0.268 4.392 4.660 -0.001 0.000 0.316 135 W C 2.640 179.329 176.519 0.283 0.000 1.215 135 W CA 0.983 58.465 57.345 0.227 0.000 1.278 135 W CB -1.393 28.245 29.460 0.295 0.000 1.154 135 W HN 0.164 nan 8.180 nan 0.000 0.486 136 Y N 1.871 122.429 120.300 0.429 0.000 2.274 136 Y HA -0.267 4.283 4.550 -0.001 0.000 0.290 136 Y C 2.222 178.259 175.900 0.227 0.000 1.145 136 Y CA 2.132 60.454 58.100 0.371 0.000 1.203 136 Y CB -0.807 37.807 38.460 0.257 0.000 0.984 136 Y HN -0.137 nan 8.280 nan 0.000 0.533 137 N N 0.946 119.796 118.700 0.250 0.000 2.519 137 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 137 N C 1.224 176.736 175.510 0.003 0.000 1.062 137 N CA 1.141 54.252 53.050 0.102 0.000 0.910 137 N CB -0.238 38.331 38.487 0.137 0.000 0.958 137 N HN 0.532 nan 8.380 nan 0.000 0.445 138 E N -0.698 119.529 120.200 0.045 0.000 2.331 138 E HA -0.129 4.220 4.350 -0.002 0.000 0.199 138 E C 1.561 178.087 176.600 -0.123 0.000 1.008 138 E CA 0.311 56.741 56.400 0.050 0.000 0.843 138 E CB 0.017 29.835 29.700 0.196 0.000 0.761 138 E HN 0.158 nan 8.360 nan 0.000 0.507 139 V N 1.208 120.821 119.914 -0.501 0.000 2.867 139 V HA -0.279 3.840 4.120 -0.002 0.000 0.260 139 V C 2.402 178.339 176.094 -0.262 0.000 1.099 139 V CA 2.346 64.180 62.300 -0.777 0.000 1.122 139 V CB -0.486 30.548 31.823 -1.316 0.000 0.708 139 V HN 0.351 nan 8.190 nan 0.000 0.490 140 K N -0.639 119.676 120.400 -0.142 0.000 2.152 140 K HA -0.222 4.097 4.320 -0.002 0.000 0.206 140 K C 1.585 178.188 176.600 0.005 0.000 1.048 140 K CA 1.990 58.252 56.287 -0.042 0.000 0.933 140 K CB -0.622 31.872 32.500 -0.009 0.000 0.721 140 K HN 0.688 nan 8.250 nan 0.000 0.447 141 D N -1.727 118.705 120.400 0.053 0.000 2.342 141 D HA 0.198 4.837 4.640 -0.002 0.000 0.221 141 D C -0.518 175.906 176.300 0.206 0.000 1.101 141 D CA -0.361 53.710 54.000 0.118 0.000 0.837 141 D CB -0.229 40.665 40.800 0.156 0.000 0.938 141 D HN 0.466 nan 8.370 nan 0.000 0.508 142 F N 1.372 121.317 119.950 -0.008 0.000 2.379 142 F HA 0.251 4.778 4.527 0.001 0.000 0.332 142 F C 0.194 175.864 175.800 -0.218 0.000 1.096 142 F CA -0.735 57.292 58.000 0.044 0.000 1.105 142 F CB 1.225 40.237 39.000 0.020 0.000 1.189 142 F HN -0.313 nan 8.300 nan 0.000 0.515 143 D N 4.349 123.774 120.400 -1.626 0.000 2.308 143 D HA 0.157 4.796 4.640 -0.002 0.000 0.242 143 D C 0.591 176.065 176.300 -1.378 0.000 1.059 143 D CA -0.297 52.767 54.000 -1.560 0.000 0.830 143 D CB 1.092 40.419 40.800 -2.455 0.000 1.161 143 D HN 0.554 nan 8.370 nan 0.000 0.494 144 N N 2.915 121.248 118.700 -0.612 0.000 2.089 144 N HA -0.246 4.493 4.740 -0.002 0.000 0.198 144 N C 1.315 176.641 175.510 -0.306 0.000 1.017 144 N CA 1.343 54.230 53.050 -0.271 0.000 0.880 144 N CB -0.141 38.244 38.487 -0.169 0.000 1.042 144 N HN 0.435 nan 8.380 nan 0.000 0.446 145 R N -0.547 119.670 120.500 -0.471 0.000 2.293 145 R HA -0.044 4.295 4.340 -0.002 0.000 0.219 145 R C 1.188 177.419 176.300 -0.116 0.000 1.091 145 R CA 0.552 56.472 56.100 -0.299 0.000 1.004 145 R CB -0.230 29.881 30.300 -0.314 0.000 0.865 145 R HN 0.424 nan 8.270 nan 0.000 0.469 146 W N -0.598 120.580 121.300 -0.203 0.000 3.290 146 W HA 0.254 4.910 4.660 -0.007 0.000 0.287 146 W C 1.153 177.752 176.519 0.134 0.000 1.288 146 W CA -0.667 56.631 57.345 -0.078 0.000 1.725 146 W CB -0.434 28.926 29.460 -0.167 0.000 1.103 146 W HN 0.084 nan 8.180 nan 0.000 0.670 147 I N 0.780 121.505 120.570 0.259 0.000 2.233 147 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 147 I C 2.652 178.732 176.117 -0.062 0.000 1.093 147 I CA 2.052 63.404 61.300 0.086 0.000 1.380 147 I CB -0.693 37.201 38.000 -0.177 0.000 1.067 147 I HN -0.137 nan 8.210 nan 0.000 0.413 148 S N -0.621 115.053 115.700 -0.044 0.000 2.428 148 S HA -0.033 4.436 4.470 -0.002 0.000 0.230 148 S C 1.012 175.615 174.600 0.004 0.000 1.014 148 S CA 0.434 58.597 58.200 -0.061 0.000 0.957 148 S CB -0.215 62.958 63.200 -0.047 0.000 0.784 148 S HN 0.406 nan 8.310 nan 0.000 0.499 149 S N 0.243 115.993 115.700 0.082 0.000 2.720 149 S HA 0.543 5.012 4.470 -0.002 0.000 0.278 149 S C -0.939 173.792 174.600 0.218 0.000 1.172 149 S CA -0.837 57.440 58.200 0.129 0.000 1.019 149 S CB 0.356 63.606 63.200 0.084 0.000 1.049 149 S HN 0.258 nan 8.310 nan 0.000 0.483 150 F N 5.413 125.444 119.950 0.133 0.000 2.578 150 F HA 0.415 4.943 4.527 0.000 0.000 0.376 150 F C -2.132 173.697 175.800 0.049 0.000 1.085 150 F CA -1.017 57.081 58.000 0.163 0.000 1.260 150 F CB 0.472 39.636 39.000 0.274 0.000 1.095 150 F HN 0.434 nan 8.300 nan 0.000 0.573 151 P HA 0.134 nan 4.420 nan 0.000 0.272 151 P C -0.171 176.877 177.300 -0.420 0.000 1.230 151 P CA -0.050 62.747 63.100 -0.505 0.000 0.788 151 P CB 0.811 32.044 31.700 -0.778 0.000 0.949 152 S N -1.206 114.356 115.700 -0.230 0.000 2.446 152 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 152 S C 0.717 175.219 174.600 -0.164 0.000 1.016 152 S CA 0.418 58.537 58.200 -0.135 0.000 0.943 152 S CB -0.515 62.639 63.200 -0.076 0.000 0.786 152 S HN 0.553 nan 8.310 nan 0.000 0.508 153 D N 2.036 122.299 120.400 -0.229 0.000 2.488 153 D HA 0.008 4.647 4.640 -0.002 0.000 0.238 153 D C 0.525 176.707 176.300 -0.197 0.000 1.138 153 D CA 0.246 54.126 54.000 -0.201 0.000 0.873 153 D CB 0.990 41.649 40.800 -0.236 0.000 1.183 153 D HN 0.036 nan 8.370 nan 0.000 0.458 154 D N 2.213 122.542 120.400 -0.119 0.000 2.277 154 D HA -0.079 4.560 4.640 -0.002 0.000 0.209 154 D C 1.204 177.464 176.300 -0.066 0.000 0.970 154 D CA 0.476 54.429 54.000 -0.079 0.000 0.874 154 D CB 0.166 40.941 40.800 -0.042 0.000 0.982 154 D HN 0.255 nan 8.370 nan 0.000 0.504 155 N N 0.388 119.046 118.700 -0.070 0.000 2.091 155 N HA -0.159 4.580 4.740 -0.002 0.000 0.193 155 N C 1.876 177.341 175.510 -0.075 0.000 1.021 155 N CA 0.974 53.994 53.050 -0.050 0.000 0.862 155 N CB -0.212 38.248 38.487 -0.046 0.000 1.018 155 N HN 0.391 nan 8.380 nan 0.000 0.429 156 I N -0.083 120.376 120.570 -0.186 0.000 2.233 156 I HA -0.173 3.996 4.170 -0.002 0.000 0.243 156 I C 2.137 178.146 176.117 -0.180 0.000 1.093 156 I CA 0.372 61.487 61.300 -0.308 0.000 1.380 156 I CB -0.240 37.332 38.000 -0.714 0.000 1.067 156 I HN 0.046 nan 8.210 nan 0.000 0.413 157 L N 0.494 121.623 121.223 -0.157 0.000 2.089 157 L HA -0.254 4.085 4.340 -0.002 0.000 0.213 157 L C 2.361 179.283 176.870 0.087 0.000 1.079 157 L CA 2.011 56.858 54.840 0.012 0.000 0.758 157 L CB -0.388 41.685 42.059 0.022 0.000 0.891 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 M N -1.530 118.109 119.600 0.064 0.000 2.287 158 M HA -0.139 4.340 4.480 -0.002 0.000 0.266 158 M C 2.273 178.659 176.300 0.144 0.000 1.079 158 M CA 1.345 56.715 55.300 0.118 0.000 1.146 158 M CB -0.038 32.614 32.600 0.086 0.000 1.374 158 M HN 0.120 nan 8.290 nan 0.000 0.435 159 K N -0.180 120.288 120.400 0.113 0.000 2.097 159 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 159 K C 1.251 177.979 176.600 0.212 0.000 1.050 159 K CA 1.548 57.922 56.287 0.144 0.000 0.938 159 K CB 0.251 32.828 32.500 0.129 0.000 0.718 159 K HN 0.369 nan 8.250 nan 0.000 0.442 160 V N -4.221 115.844 119.914 0.252 0.000 3.382 160 V HA 0.393 4.512 4.120 -0.002 0.000 0.296 160 V C 1.334 177.648 176.094 0.367 0.000 1.529 160 V CA 0.331 62.851 62.300 0.367 0.000 1.048 160 V CB 0.433 32.601 31.823 0.574 0.000 0.878 160 V HN 0.166 nan 8.190 nan 0.000 0.442 161 G N 0.403 109.377 108.800 0.291 0.000 2.432 161 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 161 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 161 G C 1.125 176.037 174.900 0.021 0.000 1.135 161 G CA 1.546 46.759 45.100 0.190 0.000 0.767 161 G HN 0.662 nan 8.290 nan 0.000 0.550 162 H N -1.840 117.241 119.070 0.018 0.000 2.395 162 H HA 0.013 4.568 4.556 -0.002 0.000 0.299 162 H C 2.014 177.337 175.328 -0.008 0.000 1.070 162 H CA 1.265 57.247 56.048 -0.109 0.000 1.356 162 H CB -0.277 29.404 29.762 -0.135 0.000 1.401 162 H HN 0.432 nan 8.280 nan 0.000 0.524 163 Y N 1.568 121.950 120.300 0.136 0.000 2.114 163 Y HA -0.263 4.285 4.550 -0.003 0.000 0.284 163 Y C 2.652 178.547 175.900 -0.008 0.000 1.143 163 Y CA 2.006 60.140 58.100 0.057 0.000 1.135 163 Y CB -0.780 37.652 38.460 -0.047 0.000 0.980 163 Y HN 0.281 nan 8.280 nan 0.000 0.499 164 T N -1.654 112.796 114.554 -0.173 0.000 2.788 164 T HA -0.268 4.081 4.350 -0.002 0.000 0.268 164 T C 1.775 176.372 174.700 -0.172 0.000 1.044 164 T CA 1.581 63.554 62.100 -0.211 0.000 1.139 164 T CB -0.613 68.384 68.868 0.214 0.000 0.867 164 T HN 0.418 nan 8.240 nan 0.000 0.454 165 Q N 1.251 120.867 119.800 -0.307 0.000 2.084 165 Q HA 0.047 4.386 4.340 -0.002 0.000 0.202 165 Q C 2.145 177.874 176.000 -0.452 0.000 0.978 165 Q CA 1.489 56.990 55.803 -0.503 0.000 0.844 165 Q CB -0.795 27.484 28.738 -0.765 0.000 0.898 165 Q HN 0.711 nan 8.270 nan 0.000 0.426 166 I N -0.033 120.342 120.570 -0.326 0.000 2.208 166 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 166 I C 1.562 177.655 176.117 -0.041 0.000 1.097 166 I CA 1.456 62.713 61.300 -0.071 0.000 1.363 166 I CB -0.185 37.910 38.000 0.158 0.000 1.051 166 I HN 0.231 nan 8.210 nan 0.000 0.413 167 V N -3.311 116.495 119.914 -0.180 0.000 3.331 167 V HA 0.077 4.196 4.120 -0.002 0.000 0.332 167 V C 0.368 176.443 176.094 -0.032 0.000 1.341 167 V CA -0.633 61.579 62.300 -0.148 0.000 1.218 167 V CB -0.758 30.864 31.823 -0.336 0.000 1.152 167 V HN 0.334 nan 8.190 nan 0.000 0.445 168 W N 1.669 122.854 121.300 -0.193 0.000 2.585 168 W HA 0.515 5.173 4.660 -0.003 0.000 0.337 168 W C 1.214 177.680 176.519 -0.088 0.000 1.226 168 W CA -0.052 57.205 57.345 -0.148 0.000 1.463 168 W CB 1.248 30.562 29.460 -0.243 0.000 1.458 168 W HN 0.436 nan 8.180 nan 0.000 0.458 169 A N 5.520 128.224 122.820 -0.194 0.000 1.896 169 A HA -0.298 4.021 4.320 -0.002 0.000 0.220 169 A C 2.113 179.658 177.584 -0.065 0.000 1.206 169 A CA 1.726 53.688 52.037 -0.125 0.000 0.647 169 A CB -0.293 18.632 19.000 -0.126 0.000 0.828 169 A HN 0.592 nan 8.150 nan 0.000 0.455 170 K N -0.112 120.235 120.400 -0.088 0.000 2.209 170 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 170 K C 0.338 177.001 176.600 0.105 0.000 1.048 170 K CA 0.760 57.079 56.287 0.053 0.000 0.940 170 K CB -0.773 31.804 32.500 0.129 0.000 0.729 170 K HN 0.483 nan 8.250 nan 0.000 0.451 171 T N 1.678 116.354 114.554 0.203 0.000 2.870 171 T HA 0.075 4.424 4.350 -0.002 0.000 0.300 171 T C 1.158 175.860 174.700 0.004 0.000 0.989 171 T CA 0.369 62.498 62.100 0.048 0.000 1.139 171 T CB 0.954 69.859 68.868 0.060 0.000 0.920 171 T HN 0.341 nan 8.240 nan 0.000 0.537 172 T N -0.610 113.906 114.554 -0.063 0.000 3.087 172 T HA 0.274 4.623 4.350 -0.002 0.000 0.283 172 T C 0.118 174.791 174.700 -0.045 0.000 0.956 172 T CA -0.513 61.567 62.100 -0.033 0.000 0.894 172 T CB 0.451 69.307 68.868 -0.020 0.000 1.160 172 T HN 0.252 nan 8.240 nan 0.000 0.532 173 K N 1.194 121.534 120.400 -0.101 0.000 2.427 173 K HA 0.659 4.978 4.320 -0.002 0.000 0.252 173 K C -1.514 174.970 176.600 -0.195 0.000 0.931 173 K CA -0.593 55.627 56.287 -0.113 0.000 0.793 173 K CB 2.996 35.451 32.500 -0.074 0.000 1.211 173 K HN 0.344 nan 8.250 nan 0.000 0.426 174 I N -0.090 120.309 120.570 -0.285 0.000 2.608 174 I HA 0.677 4.846 4.170 -0.002 0.000 0.295 174 I C -0.828 174.841 176.117 -0.746 0.000 1.049 174 I CA -0.484 60.500 61.300 -0.527 0.000 1.063 174 I CB 2.188 39.844 38.000 -0.573 0.000 1.248 174 I HN 0.657 nan 8.210 nan 0.000 0.424 175 G N 6.198 114.504 108.800 -0.825 0.000 2.668 175 G HA2 0.573 4.532 3.960 -0.002 0.000 0.284 175 G HA3 0.573 4.532 3.960 -0.002 0.000 0.284 175 G C -1.550 172.962 174.900 -0.646 0.000 1.456 175 G CA -0.282 44.192 45.100 -1.043 0.000 1.214 175 G HN 0.719 nan 8.290 nan 0.000 0.568 176 c N 0.655 118.931 118.600 -0.539 0.000 2.595 176 c HA 1.064 5.633 4.570 -0.002 0.000 0.338 176 c C 0.812 175.119 174.090 0.362 0.000 1.219 176 c CA -0.350 55.981 56.329 0.003 0.000 1.811 176 c CB 1.670 44.268 42.510 0.146 0.000 2.313 176 c HN 1.062 nan 8.230 nan 0.000 0.499 177 G N 0.593 109.590 108.800 0.329 0.000 2.660 177 G HA2 0.815 4.774 3.960 -0.002 0.000 0.294 177 G HA3 0.815 4.774 3.960 -0.002 0.000 0.294 177 G C -1.759 173.147 174.900 0.010 0.000 1.369 177 G CA -0.334 44.887 45.100 0.201 0.000 0.912 177 G HN 0.828 nan 8.290 nan 0.000 0.479 178 R N 0.543 120.873 120.500 -0.283 0.000 2.629 178 R HA 0.664 5.003 4.340 -0.002 0.000 0.266 178 R C -2.281 173.853 176.300 -0.276 0.000 1.051 178 R CA -0.660 55.244 56.100 -0.327 0.000 0.895 178 R CB 2.149 32.200 30.300 -0.415 0.000 1.246 178 R HN 0.667 nan 8.270 nan 0.000 0.459 179 I N 2.818 123.305 120.570 -0.139 0.000 3.006 179 I HA 0.458 4.627 4.170 -0.002 0.000 0.306 179 I C -1.299 174.898 176.117 0.134 0.000 1.250 179 I CA -1.027 60.283 61.300 0.016 0.000 0.996 179 I CB 2.633 40.668 38.000 0.059 0.000 1.261 179 I HN 0.663 nan 8.210 nan 0.000 0.442 180 M N 6.034 125.760 119.600 0.209 0.000 2.535 180 M HA 0.593 5.072 4.480 -0.002 0.000 0.314 180 M C -1.553 174.944 176.300 0.329 0.000 1.153 180 M CA -0.687 54.737 55.300 0.207 0.000 0.924 180 M CB 2.047 34.755 32.600 0.180 0.000 1.710 180 M HN 0.469 nan 8.290 nan 0.000 0.451 181 F N -1.544 118.481 119.950 0.125 0.000 2.719 181 F HA 0.719 5.245 4.527 -0.002 0.000 0.309 181 F C -0.796 175.057 175.800 0.088 0.000 1.138 181 F CA -1.386 56.683 58.000 0.116 0.000 0.943 181 F CB 0.582 39.652 39.000 0.116 0.000 1.304 181 F HN 0.467 nan 8.300 nan 0.000 0.445 182 K N 1.726 122.285 120.400 0.264 0.000 2.383 182 K HA 0.428 4.747 4.320 -0.002 0.000 0.286 182 K C -0.086 176.707 176.600 0.321 0.000 1.051 182 K CA -0.025 56.365 56.287 0.173 0.000 0.974 182 K CB -0.346 32.237 32.500 0.139 0.000 0.968 182 K HN 0.909 nan 8.250 nan 0.000 0.475 183 E N 2.962 123.271 120.200 0.181 0.000 2.345 183 E HA 0.213 4.562 4.350 -0.002 0.000 0.259 183 E C -1.739 174.956 176.600 0.159 0.000 1.117 183 E CA -1.686 54.855 56.400 0.234 0.000 0.913 183 E CB 0.922 30.695 29.700 0.122 0.000 1.057 183 E HN 0.281 nan 8.360 nan 0.000 0.432 184 P HA -0.180 nan 4.420 nan 0.000 0.219 184 P C 0.014 177.361 177.300 0.079 0.000 1.144 184 P CA 1.776 64.927 63.100 0.085 0.000 0.806 184 P CB -0.115 31.618 31.700 0.056 0.000 0.771 185 D N -3.487 116.967 120.400 0.090 0.000 2.358 185 D HA 0.044 4.683 4.640 -0.002 0.000 0.224 185 D C 0.417 176.845 176.300 0.213 0.000 1.123 185 D CA -0.403 53.667 54.000 0.117 0.000 0.833 185 D CB -0.721 40.113 40.800 0.057 0.000 0.946 185 D HN -0.145 nan 8.370 nan 0.000 0.505 186 N N -1.561 117.240 118.700 0.169 0.000 2.900 186 N HA -0.191 4.549 4.740 -0.002 0.000 0.240 186 N C -0.931 174.671 175.510 0.154 0.000 0.953 186 N CA 0.883 54.016 53.050 0.137 0.000 0.950 186 N CB -1.414 37.124 38.487 0.085 0.000 1.102 186 N HN 0.392 nan 8.380 nan 0.000 0.593 187 W N 1.548 122.825 121.300 -0.038 0.000 2.137 187 W HA 0.261 4.920 4.660 -0.001 0.000 0.344 187 W C 0.823 177.282 176.519 -0.099 0.000 1.286 187 W CA 0.403 57.709 57.345 -0.064 0.000 1.240 187 W CB 0.372 29.789 29.460 -0.071 0.000 1.141 187 W HN -0.215 nan 8.180 nan 0.000 0.579 188 T N 3.460 118.045 114.554 0.051 0.000 2.733 188 T HA 0.226 4.575 4.350 -0.002 0.000 0.294 188 T C -0.218 174.428 174.700 -0.091 0.000 0.956 188 T CA -0.656 61.412 62.100 -0.053 0.000 0.987 188 T CB 0.470 69.298 68.868 -0.066 0.000 0.920 188 T HN 0.157 nan 8.240 nan 0.000 0.470 189 K N 2.174 122.376 120.400 -0.330 0.000 2.130 189 K HA 0.378 4.697 4.320 -0.002 0.000 0.268 189 K C -0.903 175.533 176.600 -0.273 0.000 0.983 189 K CA -0.763 55.279 56.287 -0.408 0.000 0.893 189 K CB 0.633 32.630 32.500 -0.838 0.000 1.066 189 K HN 0.647 nan 8.250 nan 0.000 0.450 190 H N 2.901 121.890 119.070 -0.135 0.000 2.800 190 H HA 0.240 4.795 4.556 -0.002 0.000 0.322 190 H C -2.051 173.380 175.328 0.172 0.000 0.979 190 H CA -0.596 55.462 56.048 0.016 0.000 1.277 190 H CB 0.439 30.213 29.762 0.019 0.000 1.484 190 H HN 0.450 nan 8.280 nan 0.000 0.512 191 Y N 6.014 126.199 120.300 -0.192 0.000 2.328 191 Y HA 0.463 5.012 4.550 -0.002 0.000 0.337 191 Y C -1.895 173.966 175.900 -0.064 0.000 0.966 191 Y CA -1.644 56.454 58.100 -0.003 0.000 1.136 191 Y CB 0.860 39.410 38.460 0.149 0.000 1.170 191 Y HN 0.673 nan 8.280 nan 0.000 0.470 192 L N 8.136 129.415 121.223 0.094 0.000 2.356 192 L HA 0.755 5.094 4.340 -0.002 0.000 0.277 192 L C -1.443 175.473 176.870 0.076 0.000 0.996 192 L CA -0.844 54.025 54.840 0.049 0.000 0.822 192 L CB 1.659 43.826 42.059 0.180 0.000 1.256 192 L HN 0.426 nan 8.230 nan 0.000 0.413 193 V N 3.142 123.043 119.914 -0.023 0.000 2.487 193 V HA 0.675 4.794 4.120 -0.002 0.000 0.298 193 V C -0.878 175.306 176.094 0.149 0.000 1.028 193 V CA -0.422 61.922 62.300 0.073 0.000 0.860 193 V CB 1.282 33.069 31.823 -0.060 0.000 0.991 193 V HN 0.893 nan 8.190 nan 0.000 0.427 194 c N 5.809 124.518 118.600 0.183 0.000 2.345 194 c HA 0.645 5.214 4.570 -0.002 0.000 0.323 194 c C -0.042 173.904 174.090 -0.239 0.000 1.276 194 c CA -0.352 55.950 56.329 -0.045 0.000 1.543 194 c CB 0.753 43.287 42.510 0.041 0.000 2.211 194 c HN 0.977 nan 8.230 nan 0.000 0.493 195 N N 1.894 120.369 118.700 -0.374 0.000 2.430 195 N HA 0.560 5.299 4.740 -0.002 0.000 0.292 195 N C -1.265 173.921 175.510 -0.541 0.000 1.051 195 N CA -0.227 52.639 53.050 -0.306 0.000 0.917 195 N CB 0.895 39.270 38.487 -0.186 0.000 1.164 195 N HN 0.588 nan 8.380 nan 0.000 0.484 196 Y N -0.787 119.384 120.300 -0.215 0.000 2.446 196 Y HA 0.676 5.226 4.550 -0.001 0.000 0.345 196 Y C 0.787 176.510 175.900 -0.294 0.000 0.984 196 Y CA -1.058 56.889 58.100 -0.255 0.000 1.058 196 Y CB 2.365 40.664 38.460 -0.268 0.000 1.220 196 Y HN 0.513 nan 8.280 nan 0.000 0.455 197 G N 3.100 111.746 108.800 -0.256 0.000 2.719 197 G HA2 0.560 4.519 3.960 -0.002 0.000 0.298 197 G HA3 0.560 4.519 3.960 -0.002 0.000 0.298 197 G C -3.330 171.039 174.900 -0.885 0.000 1.433 197 G CA -1.952 42.693 45.100 -0.757 0.000 1.034 197 G HN 0.219 nan 8.290 nan 0.000 0.517 198 P HA 0.346 nan 4.420 nan 0.000 0.272 198 P C 0.309 177.369 177.300 -0.401 0.000 1.230 198 P CA -0.085 62.547 63.100 -0.780 0.000 0.788 198 P CB 1.186 32.657 31.700 -0.382 0.000 0.949 199 A N 2.350 124.986 122.820 -0.308 0.000 2.511 199 A HA 0.447 4.766 4.320 -0.002 0.000 0.242 199 A C 1.091 178.301 177.584 -0.624 0.000 1.069 199 A CA 0.525 52.340 52.037 -0.370 0.000 0.763 199 A CB -0.756 18.074 19.000 -0.283 0.000 1.001 199 A HN 0.652 nan 8.150 nan 0.000 0.498 200 G N 0.538 108.753 108.800 -0.975 0.000 2.543 200 G HA2 0.409 4.368 3.960 -0.002 0.000 0.267 200 G HA3 0.409 4.368 3.960 -0.002 0.000 0.267 200 G C 0.119 173.918 174.900 -1.835 0.000 1.406 200 G CA -0.183 43.667 45.100 -2.083 0.000 1.048 200 G HN 0.972 nan 8.290 nan 0.000 0.548 201 N N -1.807 115.341 118.700 -2.587 0.000 2.721 201 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 201 N C 0.016 174.875 175.510 -1.086 0.000 1.072 201 N CA 0.653 52.528 53.050 -1.958 0.000 0.710 201 N CB -1.454 36.334 38.487 -1.166 0.000 0.993 201 N HN 0.305 nan 8.380 nan 0.000 0.547 202 V N 1.210 120.648 119.914 -0.793 0.000 2.421 202 V HA 0.025 4.144 4.120 -0.002 0.000 0.271 202 V C 1.213 177.375 176.094 0.114 0.000 1.031 202 V CA -0.391 61.802 62.300 -0.179 0.000 1.032 202 V CB 0.267 32.103 31.823 0.022 0.000 1.009 202 V HN 0.195 nan 8.190 nan 0.000 0.477 203 L N 6.477 127.787 121.223 0.145 0.000 2.827 203 L HA 0.312 4.651 4.340 -0.002 0.000 0.280 203 L C 1.415 178.396 176.870 0.185 0.000 1.122 203 L CA 1.292 56.278 54.840 0.243 0.000 1.044 203 L CB -0.850 41.280 42.059 0.119 0.000 1.402 203 L HN 0.972 nan 8.230 nan 0.000 0.467 204 G N 1.429 110.376 108.800 0.246 0.000 2.541 204 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.201 204 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.201 204 G C 0.396 175.404 174.900 0.180 0.000 1.026 204 G CA -0.216 44.982 45.100 0.164 0.000 0.687 204 G HN 0.851 nan 8.290 nan 0.000 0.492 205 A N 2.457 125.416 122.820 0.231 0.000 2.406 205 A HA 0.631 4.950 4.320 -0.002 0.000 0.243 205 A C -1.566 176.090 177.584 0.120 0.000 1.082 205 A CA -0.122 52.028 52.037 0.187 0.000 0.786 205 A CB -0.022 19.150 19.000 0.286 0.000 1.029 205 A HN 0.319 nan 8.150 nan 0.000 0.495 206 P HA 0.200 nan 4.420 nan 0.000 0.275 206 P C 0.527 177.451 177.300 -0.626 0.000 1.228 206 P CA -0.148 62.830 63.100 -0.203 0.000 0.786 206 P CB 0.628 32.212 31.700 -0.193 0.000 0.927 207 I N 1.531 121.717 120.570 -0.640 0.000 2.233 207 I HA -0.118 4.051 4.170 -0.002 0.000 0.243 207 I C 0.796 176.493 176.117 -0.700 0.000 1.093 207 I CA 1.637 62.332 61.300 -1.009 0.000 1.380 207 I CB -0.415 37.411 38.000 -0.291 0.000 1.067 207 I HN 0.459 nan 8.210 nan 0.000 0.413 208 Y N -1.488 118.570 120.300 -0.403 0.000 2.725 208 Y HA 0.529 5.079 4.550 0.001 0.000 0.333 208 Y C -0.678 175.121 175.900 -0.167 0.000 1.242 208 Y CA -1.638 56.289 58.100 -0.289 0.000 1.059 208 Y CB 0.589 38.923 38.460 -0.211 0.000 1.306 208 Y HN -0.187 nan 8.280 nan 0.000 0.454 209 E N 1.694 121.952 120.200 0.096 0.000 2.089 209 E HA 0.368 4.717 4.350 -0.002 0.000 0.284 209 E C -0.871 175.797 176.600 0.113 0.000 1.023 209 E CA -0.522 55.894 56.400 0.026 0.000 0.819 209 E CB 0.555 30.260 29.700 0.008 0.000 1.076 209 E HN 0.586 nan 8.360 nan 0.000 0.396 210 I N 5.284 125.862 120.570 0.013 0.000 2.576 210 I HA -0.043 4.126 4.170 -0.002 0.000 0.288 210 I C 0.757 176.883 176.117 0.015 0.000 1.126 210 I CA 0.342 61.670 61.300 0.047 0.000 1.362 210 I CB 0.009 37.990 38.000 -0.031 0.000 1.419 210 I HN 0.377 nan 8.210 nan 0.000 0.533 211 K N 6.378 126.787 120.400 0.015 0.000 2.355 211 K HA 0.356 4.675 4.320 -0.002 0.000 0.270 211 K C 0.013 176.518 176.600 -0.158 0.000 1.003 211 K CA -0.317 55.930 56.287 -0.066 0.000 0.957 211 K CB 0.613 33.067 32.500 -0.077 0.000 0.939 211 K HN 0.553 nan 8.250 nan 0.000 0.482 212 K N 3.264 123.566 120.400 -0.164 0.000 2.207 212 K HA 0.253 4.572 4.320 -0.002 0.000 0.255 212 K C -0.907 175.556 176.600 -0.229 0.000 0.941 212 K CA -0.587 55.575 56.287 -0.208 0.000 0.825 212 K CB 0.544 32.970 32.500 -0.124 0.000 1.119 212 K HN 0.714 nan 8.250 nan 0.000 0.430 213 H N 1.407 120.450 119.070 -0.046 0.000 2.683 213 H HA 0.100 4.655 4.556 -0.002 0.000 0.339 213 H C -0.355 174.917 175.328 -0.094 0.000 1.081 213 H CA 0.033 56.053 56.048 -0.046 0.000 1.432 213 H CB 0.766 30.507 29.762 -0.034 0.000 1.462 213 H HN 0.815 nan 8.280 nan 0.000 0.557 214 H N 2.357 121.399 119.070 -0.047 0.000 2.848 214 H HA -0.036 4.519 4.556 -0.001 0.000 0.341 214 H C 1.077 176.295 175.328 -0.183 0.000 1.060 214 H CA 0.170 56.119 56.048 -0.165 0.000 1.444 214 H CB 0.451 30.194 29.762 -0.031 0.000 1.446 214 H HN 0.532 nan 8.280 nan 0.000 0.583 215 H N 3.571 122.299 119.070 -0.570 0.000 2.491 215 H HA -0.075 4.480 4.556 -0.002 0.000 0.290 215 H C 0.674 175.592 175.328 -0.683 0.000 1.050 215 H CA 1.132 56.795 56.048 -0.642 0.000 1.309 215 H CB 0.344 29.560 29.762 -0.910 0.000 1.392 215 H HN 0.690 nan 8.280 nan 0.000 0.554 216 H N -1.328 117.711 119.070 -0.051 0.000 2.581 216 H HA 0.117 4.672 4.556 -0.001 0.000 0.275 216 H C -0.222 175.150 175.328 0.073 0.000 1.126 216 H CA -0.211 55.853 56.048 0.027 0.000 1.097 216 H CB -0.179 29.733 29.762 0.250 0.000 1.626 216 H HN 0.378 nan 8.280 nan 0.000 0.565 217 H N 1.117 120.202 119.070 0.025 0.000 2.685 217 H HA 0.240 4.795 4.556 -0.002 0.000 0.286 217 H C -0.256 174.999 175.328 -0.122 0.000 1.102 217 H CA -0.430 55.634 56.048 0.027 0.000 1.254 217 H CB 0.155 29.956 29.762 0.065 0.000 1.397 217 H HN 0.249 nan 8.280 nan 0.000 0.473 218 H N 0.000 119.137 119.070 0.111 0.000 2.539 218 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 218 H CA 0.000 56.117 56.048 0.116 0.000 1.023 218 H CB 0.000 29.805 29.762 0.071 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496