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 1vgg_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.590 176.600 -0.016 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.012 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 L N 3.438 124.651 121.223 -0.016 0.000 2.309 3 L HA 0.618 4.965 4.340 0.012 0.000 0.282 3 L C -0.043 176.814 176.870 -0.022 0.000 1.036 3 L CA -0.655 54.173 54.840 -0.021 0.000 0.806 3 L CB 1.337 43.385 42.059 -0.019 0.000 1.220 3 L HN 0.434 nan 8.230 nan 0.000 0.429 4 K N 2.578 122.961 120.400 -0.028 0.000 2.443 4 K HA 0.627 4.955 4.320 0.012 0.000 0.251 4 K C -1.625 174.954 176.600 -0.034 0.000 0.972 4 K CA -0.986 55.285 56.287 -0.028 0.000 0.833 4 K CB 2.911 35.394 32.500 -0.028 0.000 1.317 4 K HN 0.187 nan 8.250 nan 0.000 0.441 5 L N 3.066 124.271 121.223 -0.029 0.000 2.319 5 L HA 0.440 4.787 4.340 0.012 0.000 0.281 5 L C -1.425 175.426 176.870 -0.032 0.000 1.005 5 L CA -0.550 54.270 54.840 -0.033 0.000 0.828 5 L CB 1.107 43.151 42.059 -0.025 0.000 1.227 5 L HN 0.477 nan 8.230 nan 0.000 0.415 6 I N 6.984 127.529 120.570 -0.041 0.000 2.330 6 I HA 0.420 4.598 4.170 0.012 0.000 0.289 6 I C -2.246 173.850 176.117 -0.035 0.000 1.001 6 I CA -2.114 59.164 61.300 -0.037 0.000 1.193 6 I CB 1.236 39.209 38.000 -0.044 0.000 1.345 6 I HN 0.403 nan 8.210 nan 0.000 0.461 7 P HA 0.324 nan 4.420 nan 0.000 0.278 7 P C -0.476 176.814 177.300 -0.016 0.000 1.238 7 P CA -0.400 62.689 63.100 -0.019 0.000 0.794 7 P CB 1.056 32.753 31.700 -0.006 0.000 0.955 8 I N 1.948 122.509 120.570 -0.015 0.000 2.336 8 I HA 0.263 4.440 4.170 0.012 0.000 0.292 8 I C 0.736 176.856 176.117 0.006 0.000 0.991 8 I CA -0.477 60.819 61.300 -0.007 0.000 1.227 8 I CB 0.836 38.830 38.000 -0.010 0.000 1.366 8 I HN 0.434 nan 8.210 nan 0.000 0.466 9 E N 8.335 128.542 120.200 0.011 0.000 2.197 9 E HA 0.473 4.831 4.350 0.012 0.000 0.281 9 E C -0.798 175.816 176.600 0.024 0.000 0.995 9 E CA -0.530 55.881 56.400 0.017 0.000 0.808 9 E CB 1.179 30.889 29.700 0.016 0.000 1.093 9 E HN 0.612 nan 8.360 nan 0.000 0.394 10 K N 3.414 123.831 120.400 0.028 0.000 2.703 10 K HA 0.268 4.595 4.320 0.012 0.000 0.285 10 K C -3.182 173.441 176.600 0.038 0.000 1.014 10 K CA -1.261 55.046 56.287 0.034 0.000 0.858 10 K CB 0.257 32.780 32.500 0.039 0.000 1.467 10 K HN 0.285 nan 8.250 nan 0.000 0.383 11 P HA 0.165 nan 4.420 nan 0.000 0.269 11 P C 0.191 177.521 177.300 0.049 0.000 1.209 11 P CA -0.032 63.093 63.100 0.042 0.000 0.776 11 P CB 0.569 32.294 31.700 0.041 0.000 0.876 12 E N 1.441 121.672 120.200 0.051 0.000 2.118 12 E HA -0.203 4.154 4.350 0.012 0.000 0.195 12 E C 1.400 178.040 176.600 0.068 0.000 0.992 12 E CA 1.383 57.820 56.400 0.060 0.000 0.804 12 E CB -0.461 29.275 29.700 0.060 0.000 0.741 12 E HN 0.502 nan 8.360 nan 0.000 0.458 13 N N 0.575 119.315 118.700 0.066 0.000 2.461 13 N HA -0.064 4.683 4.740 0.012 0.000 0.188 13 N C -0.157 175.403 175.510 0.084 0.000 1.134 13 N CA 0.205 53.302 53.050 0.077 0.000 0.878 13 N CB 0.040 38.567 38.487 0.068 0.000 0.972 13 N HN 0.141 nan 8.380 nan 0.000 0.456 14 L N 0.654 121.922 121.223 0.076 0.000 2.325 14 L HA 0.350 4.697 4.340 0.012 0.000 0.279 14 L C 0.167 177.090 176.870 0.088 0.000 1.054 14 L CA -0.708 54.180 54.840 0.079 0.000 0.804 14 L CB 1.018 43.119 42.059 0.070 0.000 1.200 14 L HN -0.012 nan 8.230 nan 0.000 0.436 15 N N 1.381 120.142 118.700 0.101 0.000 2.487 15 N HA 0.533 5.281 4.740 0.012 0.000 0.292 15 N C -0.848 174.716 175.510 0.090 0.000 1.108 15 N CA -0.245 52.868 53.050 0.105 0.000 0.956 15 N CB 2.760 41.331 38.487 0.140 0.000 1.176 15 N HN 0.362 nan 8.380 nan 0.000 0.484 16 V N -0.792 119.167 119.914 0.075 0.000 2.962 16 V HA 0.686 4.813 4.120 0.012 0.000 0.313 16 V C -0.475 175.656 176.094 0.061 0.000 1.099 16 V CA -0.866 61.476 62.300 0.069 0.000 0.971 16 V CB 1.980 33.835 31.823 0.052 0.000 1.028 16 V HN 0.470 nan 8.190 nan 0.000 0.430 17 I N 3.857 124.468 120.570 0.068 0.000 2.439 17 I HA 0.493 4.670 4.170 0.012 0.000 0.285 17 I C -1.164 174.953 176.117 0.000 0.000 1.021 17 I CA -0.519 60.817 61.300 0.059 0.000 1.091 17 I CB 1.845 39.911 38.000 0.111 0.000 1.242 17 I HN 0.572 nan 8.210 nan 0.000 0.439 18 L N 6.705 127.885 121.223 -0.071 0.000 2.313 18 L HA 0.942 5.289 4.340 0.012 0.000 0.283 18 L C -0.041 176.641 176.870 -0.313 0.000 1.013 18 L CA 0.333 55.068 54.840 -0.174 0.000 0.816 18 L CB 1.420 43.456 42.059 -0.038 0.000 1.236 18 L HN 0.657 nan 8.230 nan 0.000 0.419 19 G N 3.077 111.339 108.800 -0.896 0.000 2.749 19 G HA2 0.509 4.477 3.960 0.012 0.000 0.300 19 G HA3 0.509 4.477 3.960 0.012 0.000 0.300 19 G C -1.914 172.670 174.900 -0.527 0.000 1.352 19 G CA -0.518 44.034 45.100 -0.914 0.000 0.789 19 G HN 0.551 nan 8.290 nan 0.000 0.509 20 Q N -0.786 118.932 119.800 -0.137 0.000 2.340 20 Q HA 0.775 5.122 4.340 0.012 0.000 0.268 20 Q C -0.262 175.996 176.000 0.430 0.000 1.031 20 Q CA -0.076 55.862 55.803 0.224 0.000 0.804 20 Q CB 1.755 30.542 28.738 0.082 0.000 1.286 20 Q HN 1.048 nan 8.270 nan 0.000 0.448 21 A N 2.461 125.591 122.820 0.518 0.000 2.973 21 A HA 0.951 5.279 4.320 0.012 0.000 0.267 21 A C -1.488 176.230 177.584 0.223 0.000 1.210 21 A CA -0.105 52.138 52.037 0.343 0.000 0.749 21 A CB 1.149 20.241 19.000 0.153 0.000 1.373 21 A HN 0.996 nan 8.150 nan 0.000 0.585 22 H N -1.771 117.190 119.070 -0.181 0.000 3.005 22 H HA 0.491 5.051 4.556 0.008 0.000 0.311 22 H C -0.703 174.562 175.328 -0.106 0.000 1.366 22 H CA -0.332 55.404 56.048 -0.519 0.000 1.210 22 H CB 0.112 29.697 29.762 -0.295 0.000 1.894 22 H HN 1.828 nan 8.280 nan 0.000 0.520 23 F N 1.366 121.128 119.950 -0.315 0.000 2.133 23 F HA -0.254 4.276 4.527 0.004 0.000 0.502 23 F C 0.526 176.194 175.800 -0.219 0.000 1.268 23 F CA 0.403 58.258 58.000 -0.242 0.000 1.610 23 F CB 0.019 38.708 39.000 -0.519 0.000 2.584 23 F HN 0.746 nan 8.300 nan 0.000 0.723 24 I N 4.526 124.849 120.570 -0.412 0.000 2.530 24 I HA -0.247 3.930 4.170 0.012 0.000 0.257 24 I C 2.128 177.831 176.117 -0.689 0.000 1.179 24 I CA 1.984 63.053 61.300 -0.385 0.000 1.440 24 I CB -0.285 37.600 38.000 -0.191 0.000 1.087 24 I HN 0.619 nan 8.210 nan 0.000 0.440 25 K N 0.001 119.708 120.400 -1.154 0.000 2.519 25 K HA -0.142 4.185 4.320 0.012 0.000 0.196 25 K C 1.691 177.969 176.600 -0.537 0.000 1.041 25 K CA 1.303 57.141 56.287 -0.749 0.000 0.954 25 K CB 0.000 32.088 32.500 -0.687 0.000 0.774 25 K HN 0.302 nan 8.250 nan 0.000 0.480 26 T N 0.234 114.371 114.554 -0.696 0.000 2.699 26 T HA -0.161 4.196 4.350 0.012 0.000 0.268 26 T C 1.705 176.092 174.700 -0.522 0.000 1.036 26 T CA 1.645 63.309 62.100 -0.727 0.000 1.147 26 T CB -0.155 67.911 68.868 -1.336 0.000 0.862 26 T HN 0.020 nan 8.240 nan 0.000 0.446 27 V N 1.360 121.020 119.914 -0.424 0.000 2.237 27 V HA -0.193 3.934 4.120 0.012 0.000 0.245 27 V C 2.480 178.506 176.094 -0.112 0.000 1.046 27 V CA 1.811 64.004 62.300 -0.178 0.000 1.007 27 V CB -0.631 31.154 31.823 -0.063 0.000 0.638 27 V HN 0.527 nan 8.190 nan 0.000 0.445 28 E N -0.130 119.983 120.200 -0.146 0.000 2.077 28 E HA -0.236 4.121 4.350 0.012 0.000 0.193 28 E C 2.013 178.556 176.600 -0.094 0.000 0.989 28 E CA 1.452 57.787 56.400 -0.110 0.000 0.800 28 E CB -0.224 29.394 29.700 -0.136 0.000 0.746 28 E HN 0.588 nan 8.360 nan 0.000 0.452 29 D N 0.672 120.978 120.400 -0.157 0.000 2.117 29 D HA -0.127 4.520 4.640 0.012 0.000 0.197 29 D C 2.009 178.215 176.300 -0.156 0.000 0.987 29 D CA 0.809 54.719 54.000 -0.150 0.000 0.829 29 D CB -0.143 40.546 40.800 -0.185 0.000 0.961 29 D HN 0.124 nan 8.370 nan 0.000 0.460 30 L N -0.460 120.639 121.223 -0.207 0.000 2.072 30 L HA -0.148 4.199 4.340 0.012 0.000 0.205 30 L C 2.370 179.127 176.870 -0.189 0.000 1.079 30 L CA 0.986 55.677 54.840 -0.249 0.000 0.752 30 L CB -0.395 41.457 42.059 -0.345 0.000 0.906 30 L HN 0.179 nan 8.230 nan 0.000 0.436 31 H N 0.245 119.226 119.070 -0.149 0.000 2.319 31 H HA -0.199 4.364 4.556 0.012 0.000 0.299 31 H C 2.188 177.474 175.328 -0.069 0.000 1.092 31 H CA 2.015 58.047 56.048 -0.026 0.000 1.302 31 H CB 0.278 30.107 29.762 0.112 0.000 1.373 31 H HN 0.293 nan 8.280 nan 0.000 0.497 32 E N -0.089 120.192 120.200 0.136 0.000 2.110 32 E HA -0.166 4.192 4.350 0.012 0.000 0.193 32 E C 2.389 178.968 176.600 -0.034 0.000 0.988 32 E CA 0.639 57.077 56.400 0.063 0.000 0.804 32 E CB -0.106 29.597 29.700 0.004 0.000 0.745 32 E HN 0.614 nan 8.360 nan 0.000 0.458 33 A N 1.109 123.865 122.820 -0.106 0.000 1.933 33 A HA -0.159 4.169 4.320 0.012 0.000 0.218 33 A C 2.168 179.628 177.584 -0.206 0.000 1.175 33 A CA 1.055 53.002 52.037 -0.150 0.000 0.628 33 A CB -0.535 18.348 19.000 -0.196 0.000 0.814 33 A HN 0.120 nan 8.150 nan 0.000 0.444 34 L N -0.111 120.920 121.223 -0.319 0.000 2.027 34 L HA -0.129 4.218 4.340 0.012 0.000 0.206 34 L C 2.612 179.319 176.870 -0.271 0.000 1.074 34 L CA 1.446 56.022 54.840 -0.440 0.000 0.745 34 L CB -0.579 40.898 42.059 -0.970 0.000 0.898 34 L HN 0.429 nan 8.230 nan 0.000 0.433 35 V N -5.014 114.809 119.914 -0.151 0.000 2.809 35 V HA -0.121 4.006 4.120 0.012 0.000 0.256 35 V C 2.103 178.189 176.094 -0.014 0.000 1.080 35 V CA 1.788 64.073 62.300 -0.026 0.000 1.102 35 V CB -0.845 31.035 31.823 0.094 0.000 0.705 35 V HN 0.339 nan 8.190 nan 0.000 0.475 36 T N 0.835 115.376 114.554 -0.022 0.000 2.942 36 T HA 0.206 4.563 4.350 0.012 0.000 0.265 36 T C 2.109 176.821 174.700 0.020 0.000 1.062 36 T CA 1.463 63.565 62.100 0.003 0.000 1.139 36 T CB -0.160 68.709 68.868 0.002 0.000 0.883 36 T HN 0.700 nan 8.240 nan 0.000 0.468 37 A N 0.844 123.668 122.820 0.007 0.000 1.897 37 A HA 0.262 4.589 4.320 0.012 0.000 0.215 37 A C 0.947 178.576 177.584 0.076 0.000 1.181 37 A CA 0.705 52.789 52.037 0.079 0.000 0.620 37 A CB 0.098 19.119 19.000 0.034 0.000 0.821 37 A HN 0.320 nan 8.150 nan 0.000 0.443 38 V N 1.637 121.561 119.914 0.017 0.000 2.577 38 V HA 0.343 4.470 4.120 0.012 0.000 0.303 38 V C -2.729 173.372 176.094 0.011 0.000 1.042 38 V CA -1.814 60.511 62.300 0.042 0.000 0.872 38 V CB 2.090 33.943 31.823 0.049 0.000 0.998 38 V HN 0.282 nan 8.190 nan 0.000 0.423 39 P HA 0.223 nan 4.420 nan 0.000 0.276 39 P C 0.808 178.141 177.300 0.055 0.000 1.243 39 P CA 0.954 64.082 63.100 0.046 0.000 0.768 39 P CB 1.217 32.952 31.700 0.059 0.000 0.856 40 G N 3.279 112.088 108.800 0.014 0.000 2.153 40 G HA2 -0.294 3.673 3.960 0.012 0.000 0.252 40 G HA3 -0.294 3.673 3.960 0.012 0.000 0.252 40 G C 0.220 175.038 174.900 -0.136 0.000 0.994 40 G CA -0.015 45.093 45.100 0.013 0.000 0.698 40 G HN 0.655 nan 8.290 nan 0.000 0.521 41 I N 0.538 120.889 120.570 -0.365 0.000 2.872 41 I HA 0.296 4.473 4.170 0.012 0.000 0.291 41 I C 0.245 176.008 176.117 -0.590 0.000 1.216 41 I CA -0.255 60.435 61.300 -1.017 0.000 1.424 41 I CB 0.268 37.880 38.000 -0.647 0.000 1.351 41 I HN 0.064 nan 8.210 nan 0.000 0.592 42 R N 7.975 128.035 120.500 -0.733 0.000 2.437 42 R HA 0.562 4.909 4.340 0.012 0.000 0.310 42 R C -1.138 175.157 176.300 -0.009 0.000 0.955 42 R CA -0.494 55.488 56.100 -0.197 0.000 0.851 42 R CB 1.431 31.746 30.300 0.025 0.000 1.161 42 R HN 0.645 nan 8.270 nan 0.000 0.446 43 F N -1.903 117.946 119.950 -0.168 0.000 2.817 43 F HA 0.767 5.301 4.527 0.011 0.000 0.317 43 F C -0.894 174.857 175.800 -0.083 0.000 1.168 43 F CA -1.339 56.591 58.000 -0.117 0.000 0.911 43 F CB 1.404 40.304 39.000 -0.167 0.000 1.337 43 F HN 0.470 nan 8.300 nan 0.000 0.464 44 G N 0.954 109.832 108.800 0.129 0.000 2.617 44 G HA2 0.667 4.634 3.960 0.012 0.000 0.306 44 G HA3 0.667 4.634 3.960 0.012 0.000 0.306 44 G C -2.672 172.386 174.900 0.263 0.000 1.360 44 G CA -0.973 44.167 45.100 0.066 0.000 0.983 44 G HN 1.065 nan 8.290 nan 0.000 0.496 45 L N 1.760 123.134 121.223 0.252 0.000 2.408 45 L HA 0.953 5.300 4.340 0.012 0.000 0.268 45 L C -0.405 176.592 176.870 0.212 0.000 0.986 45 L CA -0.738 54.261 54.840 0.265 0.000 0.820 45 L CB 2.050 44.291 42.059 0.303 0.000 1.303 45 L HN 0.937 nan 8.230 nan 0.000 0.411 46 A N 4.258 127.218 122.820 0.232 0.000 2.449 46 A HA 0.799 5.126 4.320 0.012 0.000 0.302 46 A C -1.835 175.950 177.584 0.335 0.000 1.048 46 A CA -0.414 51.757 52.037 0.223 0.000 0.708 46 A CB 1.098 20.189 19.000 0.152 0.000 1.274 46 A HN 0.827 nan 8.150 nan 0.000 0.410 47 F N 1.844 121.874 119.950 0.133 0.000 2.547 47 F HA 0.615 5.148 4.527 0.011 0.000 0.316 47 F C -0.017 175.863 175.800 0.133 0.000 1.121 47 F CA -0.290 57.806 58.000 0.160 0.000 0.911 47 F CB 2.116 41.178 39.000 0.102 0.000 1.179 47 F HN 0.435 nan 8.300 nan 0.000 0.443 48 S N 5.239 120.588 115.700 -0.583 0.000 2.473 48 S HA 0.111 4.589 4.470 0.012 0.000 0.312 48 S C -0.282 173.874 174.600 -0.741 0.000 1.087 48 S CA -0.511 57.394 58.200 -0.492 0.000 1.077 48 S CB -0.181 62.889 63.200 -0.216 0.000 1.065 48 S HN 0.785 nan 8.310 nan 0.000 0.510 49 E N 3.442 123.322 120.200 -0.533 0.000 2.465 49 E HA 0.151 4.508 4.350 0.012 0.000 0.260 49 E C 0.503 176.999 176.600 -0.173 0.000 0.980 49 E CA -0.071 56.179 56.400 -0.250 0.000 0.927 49 E CB 0.516 30.194 29.700 -0.037 0.000 0.934 49 E HN 0.697 nan 8.360 nan 0.000 0.459 50 A N 3.783 126.503 122.820 -0.166 0.000 2.430 50 A HA 0.176 4.503 4.320 0.012 0.000 0.243 50 A C -0.030 177.472 177.584 -0.137 0.000 1.254 50 A CA 0.313 52.212 52.037 -0.229 0.000 0.914 50 A CB 0.157 18.866 19.000 -0.485 0.000 0.998 50 A HN 0.546 nan 8.150 nan 0.000 0.515 51 S N -3.365 112.305 115.700 -0.050 0.000 2.705 51 S HA 0.770 5.248 4.470 0.012 0.000 0.280 51 S C 0.728 175.340 174.600 0.019 0.000 1.174 51 S CA 0.114 58.310 58.200 -0.007 0.000 0.823 51 S CB 0.741 63.958 63.200 0.029 0.000 1.162 51 S HN 1.922 nan 8.310 nan 0.000 0.487 52 G N 1.808 110.623 108.800 0.026 0.000 2.591 52 G HA2 -0.302 3.666 3.960 0.012 0.000 0.298 52 G HA3 -0.302 3.666 3.960 0.012 0.000 0.298 52 G C 0.492 175.402 174.900 0.016 0.000 1.195 52 G CA 0.523 45.641 45.100 0.029 0.000 0.989 52 G HN 0.785 nan 8.290 nan 0.000 0.551 53 K N 1.531 121.942 120.400 0.018 0.000 2.439 53 K HA 0.056 4.384 4.320 0.012 0.000 0.197 53 K C 1.320 177.920 176.600 -0.001 0.000 1.041 53 K CA 0.838 57.130 56.287 0.009 0.000 0.970 53 K CB -0.157 32.350 32.500 0.013 0.000 0.773 53 K HN 0.628 nan 8.250 nan 0.000 0.479 54 R N 0.499 120.995 120.500 -0.006 0.000 3.333 54 R HA -0.163 4.185 4.340 0.012 0.000 0.256 54 R C -0.674 175.606 176.300 -0.033 0.000 1.010 54 R CA 0.234 56.316 56.100 -0.029 0.000 0.680 54 R CB -2.205 28.075 30.300 -0.034 0.000 1.102 54 R HN 0.124 nan 8.270 nan 0.000 0.440 55 L N 0.067 121.278 121.223 -0.020 0.000 2.322 55 L HA 0.415 4.762 4.340 0.012 0.000 0.279 55 L C 0.801 177.656 176.870 -0.025 0.000 1.036 55 L CA -1.104 53.727 54.840 -0.015 0.000 0.807 55 L CB 1.611 43.672 42.059 0.004 0.000 1.226 55 L HN -0.167 nan 8.230 nan 0.000 0.433 56 V N 3.972 123.874 119.914 -0.021 0.000 2.572 56 V HA 0.154 4.281 4.120 0.012 0.000 0.291 56 V C 0.355 176.469 176.094 0.034 0.000 1.039 56 V CA -0.299 61.993 62.300 -0.013 0.000 1.055 56 V CB 0.546 32.370 31.823 0.000 0.000 0.969 56 V HN 0.611 nan 8.190 nan 0.000 0.482 57 R N 5.556 126.106 120.500 0.083 0.000 2.532 57 R HA 0.667 5.014 4.340 0.012 0.000 0.295 57 R C -0.219 176.165 176.300 0.140 0.000 0.968 57 R CA -0.712 55.463 56.100 0.125 0.000 0.916 57 R CB 1.868 32.290 30.300 0.204 0.000 1.124 57 R HN 0.811 nan 8.270 nan 0.000 0.463 58 R N -0.468 120.095 120.500 0.105 0.000 2.774 58 R HA 0.674 5.021 4.340 0.012 0.000 0.272 58 R C -1.255 175.106 176.300 0.101 0.000 1.000 58 R CA -0.706 55.459 56.100 0.109 0.000 0.906 58 R CB 1.897 32.245 30.300 0.080 0.000 1.227 58 R HN 0.553 nan 8.270 nan 0.000 0.468 59 S N -0.809 114.973 115.700 0.137 0.000 2.547 59 S HA 0.851 5.329 4.470 0.012 0.000 0.270 59 S C -1.280 173.403 174.600 0.139 0.000 1.150 59 S CA 0.210 58.517 58.200 0.179 0.000 0.850 59 S CB 1.578 64.960 63.200 0.304 0.000 1.118 59 S HN 1.276 nan 8.310 nan 0.000 0.461 60 G N 0.506 109.320 108.800 0.022 0.000 2.320 60 G HA2 0.373 4.341 3.960 0.012 0.000 0.296 60 G HA3 0.373 4.341 3.960 0.012 0.000 0.296 60 G C 0.260 174.879 174.900 -0.469 0.000 1.306 60 G CA 0.435 45.230 45.100 -0.508 0.000 0.836 60 G HN 1.146 nan 8.290 nan 0.000 0.517 61 T N -2.878 111.258 114.554 -0.698 0.000 3.023 61 T HA 0.343 4.701 4.350 0.012 0.000 0.249 61 T C 0.148 174.718 174.700 -0.217 0.000 1.050 61 T CA 1.210 63.076 62.100 -0.390 0.000 1.088 61 T CB 0.276 68.890 68.868 -0.424 0.000 0.946 61 T HN 0.351 nan 8.240 nan 0.000 0.480 62 D N 0.543 120.819 120.400 -0.207 0.000 2.646 62 D HA 0.379 5.026 4.640 0.012 0.000 0.245 62 D C 0.593 176.844 176.300 -0.082 0.000 1.099 62 D CA -0.636 53.299 54.000 -0.108 0.000 0.849 62 D CB 2.376 43.132 40.800 -0.073 0.000 1.448 62 D HN 0.151 nan 8.370 nan 0.000 0.489 63 E N 1.866 122.035 120.200 -0.052 0.000 2.118 63 E HA -0.267 4.090 4.350 0.012 0.000 0.195 63 E C 1.715 178.303 176.600 -0.021 0.000 0.992 63 E CA 1.511 57.891 56.400 -0.034 0.000 0.804 63 E CB 0.103 29.790 29.700 -0.022 0.000 0.741 63 E HN 0.546 nan 8.360 nan 0.000 0.458 64 A N 0.566 123.376 122.820 -0.016 0.000 1.930 64 A HA -0.119 4.209 4.320 0.012 0.000 0.217 64 A C 2.151 179.736 177.584 0.001 0.000 1.175 64 A CA 1.097 53.132 52.037 -0.003 0.000 0.627 64 A CB -0.489 18.512 19.000 0.002 0.000 0.815 64 A HN 0.318 nan 8.150 nan 0.000 0.443 65 L N -0.789 120.428 121.223 -0.010 0.000 2.109 65 L HA -0.098 4.249 4.340 0.012 0.000 0.207 65 L C 2.456 179.331 176.870 0.008 0.000 1.086 65 L CA 0.719 55.562 54.840 0.003 0.000 0.760 65 L CB -0.549 41.502 42.059 -0.013 0.000 0.910 65 L HN 0.216 nan 8.230 nan 0.000 0.437 66 V N 0.069 119.973 119.914 -0.016 0.000 2.343 66 V HA -0.284 3.844 4.120 0.012 0.000 0.247 66 V C 2.527 178.634 176.094 0.021 0.000 1.051 66 V CA 1.894 64.196 62.300 0.003 0.000 1.036 66 V CB -0.456 31.357 31.823 -0.017 0.000 0.654 66 V HN 0.509 nan 8.190 nan 0.000 0.451 67 E N -0.180 120.028 120.200 0.013 0.000 2.085 67 E HA -0.256 4.101 4.350 0.012 0.000 0.194 67 E C 2.230 178.845 176.600 0.024 0.000 0.994 67 E CA 1.366 57.775 56.400 0.017 0.000 0.801 67 E CB -0.078 29.629 29.700 0.011 0.000 0.743 67 E HN 0.375 nan 8.360 nan 0.000 0.453 68 L N 0.956 122.195 121.223 0.028 0.000 2.012 68 L HA -0.154 4.193 4.340 0.012 0.000 0.210 68 L C 2.454 179.349 176.870 0.043 0.000 1.073 68 L CA 2.092 56.952 54.840 0.033 0.000 0.748 68 L CB -1.220 40.862 42.059 0.038 0.000 0.891 68 L HN 0.190 nan 8.230 nan 0.000 0.431 69 A N -1.361 121.493 122.820 0.056 0.000 1.877 69 A HA -0.154 4.173 4.320 0.012 0.000 0.216 69 A C 2.341 179.965 177.584 0.066 0.000 1.186 69 A CA 2.013 54.095 52.037 0.076 0.000 0.620 69 A CB -0.958 18.106 19.000 0.107 0.000 0.822 69 A HN 0.231 nan 8.150 nan 0.000 0.443 70 V N 0.243 120.191 119.914 0.057 0.000 2.295 70 V HA -0.266 3.861 4.120 0.012 0.000 0.246 70 V C 2.533 178.645 176.094 0.030 0.000 1.049 70 V CA 2.373 64.701 62.300 0.046 0.000 1.024 70 V CB -0.713 31.133 31.823 0.038 0.000 0.648 70 V HN 0.661 nan 8.190 nan 0.000 0.447 71 K N 0.174 120.589 120.400 0.025 0.000 2.032 71 K HA -0.232 4.095 4.320 0.012 0.000 0.209 71 K C 2.106 178.715 176.600 0.014 0.000 1.048 71 K CA 1.922 58.219 56.287 0.017 0.000 0.927 71 K CB -0.218 32.291 32.500 0.016 0.000 0.712 71 K HN 0.455 nan 8.250 nan 0.000 0.441 72 N N 0.851 119.562 118.700 0.018 0.000 2.142 72 N HA -0.160 4.588 4.740 0.012 0.000 0.186 72 N C 1.804 177.318 175.510 0.006 0.000 1.023 72 N CA 0.850 53.906 53.050 0.011 0.000 0.852 72 N CB -0.188 38.309 38.487 0.016 0.000 0.998 72 N HN 0.126 nan 8.380 nan 0.000 0.424 73 L N 1.652 122.886 121.223 0.018 0.000 2.083 73 L HA -0.023 4.324 4.340 0.012 0.000 0.209 73 L C 2.120 178.989 176.870 -0.002 0.000 1.083 73 L CA 1.130 55.978 54.840 0.014 0.000 0.752 73 L CB -0.617 41.466 42.059 0.040 0.000 0.899 73 L HN 0.105 nan 8.230 nan 0.000 0.433 74 L N -0.611 120.613 121.223 0.001 0.000 2.083 74 L HA -0.217 4.130 4.340 0.012 0.000 0.209 74 L C 2.236 179.098 176.870 -0.013 0.000 1.083 74 L CA 1.015 55.850 54.840 -0.008 0.000 0.752 74 L CB -0.681 41.376 42.059 -0.003 0.000 0.899 74 L HN 0.363 nan 8.230 nan 0.000 0.433 75 N N -0.002 118.692 118.700 -0.011 0.000 2.188 75 N HA -0.122 4.625 4.740 0.012 0.000 0.184 75 N C 1.924 177.419 175.510 -0.025 0.000 1.018 75 N CA 1.161 54.201 53.050 -0.016 0.000 0.858 75 N CB -0.245 38.234 38.487 -0.013 0.000 0.989 75 N HN 0.299 nan 8.380 nan 0.000 0.426 76 L N 0.714 121.920 121.223 -0.030 0.000 2.093 76 L HA 0.003 4.350 4.340 0.012 0.000 0.208 76 L C 0.907 177.751 176.870 -0.043 0.000 1.085 76 L CA 0.635 55.449 54.840 -0.044 0.000 0.755 76 L CB -0.549 41.479 42.059 -0.052 0.000 0.904 76 L HN 0.095 nan 8.230 nan 0.000 0.435 77 A N -0.817 121.981 122.820 -0.036 0.000 2.640 77 A HA -0.232 4.096 4.320 0.012 0.000 0.300 77 A C 0.137 177.695 177.584 -0.043 0.000 1.499 77 A CA 0.582 52.597 52.037 -0.038 0.000 0.759 77 A CB -2.436 16.545 19.000 -0.033 0.000 1.048 77 A HN 0.434 nan 8.150 nan 0.000 0.450 78 C N -0.011 119.263 119.300 -0.043 0.000 2.379 78 C HA 0.678 5.145 4.460 0.012 0.000 0.323 78 C C 1.338 176.308 174.990 -0.032 0.000 1.262 78 C CA -0.515 58.481 59.018 -0.036 0.000 1.581 78 C CB 0.880 28.598 27.740 -0.036 0.000 2.221 78 C HN 1.392 nan 8.230 nan 0.000 0.497 79 G N 0.815 109.588 108.800 -0.045 0.000 2.432 79 G HA2 0.310 4.277 3.960 0.012 0.000 0.239 79 G HA3 0.310 4.277 3.960 0.012 0.000 0.239 79 G C 0.256 175.176 174.900 0.034 0.000 1.291 79 G CA 0.500 45.548 45.100 -0.086 0.000 0.863 79 G HN 1.133 nan 8.290 nan 0.000 0.560 80 H N -1.543 117.484 119.070 -0.071 0.000 3.179 80 H HA -0.206 4.361 4.556 0.019 0.000 0.250 80 H C 0.436 175.908 175.328 0.239 0.000 1.142 80 H CA 0.180 56.273 56.048 0.075 0.000 1.165 80 H CB -1.258 28.653 29.762 0.248 0.000 1.253 80 H HN 0.345 nan 8.280 nan 0.000 0.325 81 V N 1.472 121.521 119.914 0.225 0.000 2.686 81 V HA 0.330 4.457 4.120 0.012 0.000 0.295 81 V C 0.308 176.598 176.094 0.327 0.000 1.057 81 V CA 0.223 62.668 62.300 0.241 0.000 1.012 81 V CB 0.886 32.770 31.823 0.103 0.000 1.006 81 V HN 0.309 nan 8.190 nan 0.000 0.477 82 F N 4.039 124.152 119.950 0.272 0.000 2.577 82 F HA 0.908 5.441 4.527 0.009 0.000 0.318 82 F C -1.240 174.662 175.800 0.172 0.000 1.065 82 F CA -1.562 56.595 58.000 0.262 0.000 0.929 82 F CB 1.654 40.834 39.000 0.299 0.000 1.237 82 F HN 0.362 nan 8.300 nan 0.000 0.468 83 L N 3.750 125.171 121.223 0.330 0.000 2.436 83 L HA 0.682 5.030 4.340 0.012 0.000 0.268 83 L C -1.695 175.332 176.870 0.262 0.000 0.974 83 L CA -0.739 54.210 54.840 0.182 0.000 0.826 83 L CB 1.846 43.963 42.059 0.097 0.000 1.291 83 L HN 0.748 nan 8.230 nan 0.000 0.406 84 I N 5.288 125.996 120.570 0.230 0.000 2.404 84 I HA 0.522 4.699 4.170 0.012 0.000 0.293 84 I C -0.829 175.374 176.117 0.144 0.000 0.992 84 I CA -0.945 60.472 61.300 0.195 0.000 1.149 84 I CB 2.032 40.122 38.000 0.151 0.000 1.315 84 I HN 0.257 nan 8.210 nan 0.000 0.446 85 V N 7.321 127.328 119.914 0.154 0.000 2.378 85 V HA 0.393 4.520 4.120 0.012 0.000 0.288 85 V C 0.026 176.209 176.094 0.149 0.000 1.016 85 V CA -0.534 61.841 62.300 0.125 0.000 0.840 85 V CB 1.561 33.445 31.823 0.101 0.000 0.994 85 V HN 0.479 nan 8.190 nan 0.000 0.431 86 L N 4.184 125.486 121.223 0.131 0.000 2.312 86 L HA 0.617 4.965 4.340 0.012 0.000 0.281 86 L C 1.196 178.161 176.870 0.158 0.000 1.070 86 L CA -0.145 54.786 54.840 0.152 0.000 0.805 86 L CB 1.136 43.274 42.059 0.130 0.000 1.174 86 L HN 0.743 nan 8.230 nan 0.000 0.434 87 G N 1.295 110.226 108.800 0.218 0.000 2.634 87 G HA2 0.072 4.039 3.960 0.012 0.000 0.255 87 G HA3 0.072 4.039 3.960 0.012 0.000 0.255 87 G C -0.257 174.752 174.900 0.182 0.000 1.205 87 G CA -0.449 44.781 45.100 0.216 0.000 0.884 87 G HN 0.721 nan 8.290 nan 0.000 0.549 88 E N -0.494 119.750 120.200 0.073 0.000 2.465 88 E HA 0.290 4.647 4.350 0.012 0.000 0.260 88 E C 1.385 177.823 176.600 -0.270 0.000 0.980 88 E CA 1.034 57.406 56.400 -0.046 0.000 0.927 88 E CB -0.059 29.628 29.700 -0.022 0.000 0.934 88 E HN 1.046 nan 8.360 nan 0.000 0.459 89 G N 3.584 112.135 108.800 -0.414 0.000 2.175 89 G HA2 -0.267 3.700 3.960 0.012 0.000 0.244 89 G HA3 -0.267 3.700 3.960 0.012 0.000 0.244 89 G C -0.266 173.829 174.900 -1.342 0.000 0.982 89 G CA 0.095 44.748 45.100 -0.745 0.000 0.641 89 G HN 0.437 nan 8.290 nan 0.000 0.527 90 F N 0.520 120.056 119.950 -0.691 0.000 2.458 90 F HA 0.770 5.305 4.527 0.013 0.000 0.336 90 F C 0.226 175.639 175.800 -0.645 0.000 1.114 90 F CA -1.437 56.222 58.000 -0.567 0.000 0.987 90 F CB 1.256 40.134 39.000 -0.203 0.000 1.130 90 F HN 0.076 nan 8.300 nan 0.000 0.458 91 Y N 2.335 122.764 120.300 0.215 0.000 2.524 91 Y HA 0.398 4.955 4.550 0.012 0.000 0.344 91 Y C -1.797 174.165 175.900 0.103 0.000 1.012 91 Y CA -2.380 55.798 58.100 0.131 0.000 1.068 91 Y CB 1.020 39.537 38.460 0.096 0.000 1.249 91 Y HN 0.332 nan 8.280 nan 0.000 0.468 92 P HA -0.200 nan 4.420 nan 0.000 0.216 92 P C 1.485 178.859 177.300 0.123 0.000 1.150 92 P CA 1.830 65.010 63.100 0.132 0.000 0.837 92 P CB 0.058 31.819 31.700 0.102 0.000 0.786 93 I N -3.168 117.482 120.570 0.134 0.000 2.567 93 I HA -0.238 3.939 4.170 0.012 0.000 0.257 93 I C 1.359 177.579 176.117 0.171 0.000 1.184 93 I CA 1.803 63.165 61.300 0.104 0.000 1.451 93 I CB -1.107 36.904 38.000 0.019 0.000 1.089 93 I HN -0.066 nan 8.210 nan 0.000 0.441 94 N N 1.192 120.022 118.700 0.217 0.000 2.331 94 N HA -0.068 4.679 4.740 0.012 0.000 0.180 94 N C 1.622 177.268 175.510 0.226 0.000 1.019 94 N CA 1.417 54.611 53.050 0.240 0.000 0.881 94 N CB 0.221 38.860 38.487 0.253 0.000 0.972 94 N HN 0.527 nan 8.380 nan 0.000 0.435 95 V N -3.031 116.934 119.914 0.085 0.000 3.502 95 V HA 0.257 4.384 4.120 0.012 0.000 0.288 95 V C 1.476 177.417 176.094 -0.255 0.000 1.461 95 V CA -0.030 62.174 62.300 -0.160 0.000 1.029 95 V CB -0.451 31.270 31.823 -0.170 0.000 0.843 95 V HN 0.101 nan 8.190 nan 0.000 0.438 96 L N 1.740 122.931 121.223 -0.053 0.000 2.129 96 L HA -0.200 4.148 4.340 0.012 0.000 0.212 96 L C 2.856 179.689 176.870 -0.062 0.000 1.087 96 L CA 2.753 57.572 54.840 -0.035 0.000 0.757 96 L CB -0.745 41.334 42.059 0.034 0.000 0.896 96 L HN 0.765 nan 8.230 nan 0.000 0.434 97 H N -1.298 117.772 119.070 -0.000 0.000 2.352 97 H HA -0.141 4.423 4.556 0.013 0.000 0.299 97 H C 2.097 177.412 175.328 -0.021 0.000 1.097 97 H CA 1.309 57.353 56.048 -0.007 0.000 1.311 97 H CB -0.554 29.206 29.762 -0.003 0.000 1.377 97 H HN 0.251 nan 8.280 nan 0.000 0.504 98 A N 1.098 123.500 122.820 -0.696 0.000 1.968 98 A HA -0.018 4.309 4.320 0.012 0.000 0.217 98 A C 2.569 180.010 177.584 -0.238 0.000 1.169 98 A CA 1.315 53.111 52.037 -0.401 0.000 0.638 98 A CB -0.692 17.998 19.000 -0.518 0.000 0.812 98 A HN 0.336 nan 8.150 nan 0.000 0.446 99 V N 0.223 120.005 119.914 -0.220 0.000 2.323 99 V HA -0.247 3.881 4.120 0.012 0.000 0.244 99 V C 2.376 178.423 176.094 -0.078 0.000 1.041 99 V CA 2.257 64.471 62.300 -0.143 0.000 1.025 99 V CB -0.704 31.089 31.823 -0.050 0.000 0.656 99 V HN 0.531 nan 8.190 nan 0.000 0.451 100 K N 0.755 121.131 120.400 -0.040 0.000 2.063 100 K HA -0.127 4.200 4.320 0.012 0.000 0.208 100 K C 2.120 178.710 176.600 -0.017 0.000 1.048 100 K CA 1.610 57.892 56.287 -0.008 0.000 0.928 100 K CB -0.405 32.102 32.500 0.010 0.000 0.713 100 K HN 0.474 nan 8.250 nan 0.000 0.442 101 A N 0.842 123.646 122.820 -0.026 0.000 2.167 101 A HA -0.047 4.280 4.320 0.012 0.000 0.214 101 A C 0.943 178.501 177.584 -0.042 0.000 1.151 101 A CA 0.038 52.063 52.037 -0.019 0.000 0.735 101 A CB -0.486 18.516 19.000 0.003 0.000 0.802 101 A HN 0.474 nan 8.150 nan 0.000 0.467 102 C N 2.279 121.532 119.300 -0.079 0.000 2.638 102 C HA 0.221 4.688 4.460 0.012 0.000 0.410 102 C C -0.168 174.781 174.990 -0.067 0.000 1.404 102 C CA -0.988 57.966 59.018 -0.106 0.000 1.651 102 C CB 0.181 27.808 27.740 -0.189 0.000 2.495 102 C HN 0.490 nan 8.230 nan 0.000 0.606 103 P HA -0.116 nan 4.420 nan 0.000 0.221 103 P C 0.811 178.141 177.300 0.051 0.000 1.145 103 P CA 1.631 64.732 63.100 0.002 0.000 0.795 103 P CB 0.243 31.945 31.700 0.004 0.000 0.775 104 E N -0.673 119.509 120.200 -0.030 0.000 2.318 104 E HA 0.041 4.399 4.350 0.012 0.000 0.193 104 E C 0.522 177.167 176.600 0.076 0.000 0.998 104 E CA 0.052 56.427 56.400 -0.042 0.000 0.859 104 E CB -0.288 29.229 29.700 -0.306 0.000 0.812 104 E HN 0.034 nan 8.360 nan 0.000 0.492 105 V N 1.462 121.362 119.914 -0.023 0.000 2.521 105 V HA -0.032 4.096 4.120 0.012 0.000 0.286 105 V C 1.156 177.299 176.094 0.082 0.000 1.034 105 V CA 0.098 62.416 62.300 0.030 0.000 1.045 105 V CB 1.421 33.220 31.823 -0.040 0.000 0.974 105 V HN 0.015 nan 8.190 nan 0.000 0.480 106 V N 5.347 125.330 119.914 0.114 0.000 2.581 106 V HA 0.194 4.321 4.120 0.012 0.000 0.240 106 V C 0.698 176.791 176.094 -0.001 0.000 1.054 106 V CA 1.167 63.491 62.300 0.042 0.000 1.076 106 V CB -0.185 31.660 31.823 0.037 0.000 0.748 106 V HN 1.038 nan 8.190 nan 0.000 0.474 107 R N -0.650 119.837 120.500 -0.022 0.000 2.728 107 R HA 0.627 4.974 4.340 0.012 0.000 0.274 107 R C -1.929 174.254 176.300 -0.195 0.000 1.030 107 R CA -0.878 55.147 56.100 -0.125 0.000 0.876 107 R CB 1.415 31.580 30.300 -0.225 0.000 1.259 107 R HN 0.060 nan 8.270 nan 0.000 0.468 108 I N 1.887 122.329 120.570 -0.213 0.000 2.418 108 I HA 0.293 4.471 4.170 0.012 0.000 0.287 108 I C -0.185 175.785 176.117 -0.245 0.000 1.008 108 I CA -0.893 60.285 61.300 -0.204 0.000 1.104 108 I CB 1.694 39.676 38.000 -0.029 0.000 1.264 108 I HN 0.634 nan 8.210 nan 0.000 0.438 109 Y N 4.508 124.754 120.300 -0.090 0.000 2.243 109 Y HA 0.326 4.882 4.550 0.010 0.000 0.293 109 Y C 1.216 177.082 175.900 -0.056 0.000 1.124 109 Y CA 0.505 58.563 58.100 -0.070 0.000 1.159 109 Y CB 0.133 38.538 38.460 -0.091 0.000 1.008 109 Y HN 0.648 nan 8.280 nan 0.000 0.527 110 A N -0.932 121.944 122.820 0.093 0.000 2.605 110 A HA 0.824 5.151 4.320 0.012 0.000 0.294 110 A C -1.641 175.960 177.584 0.028 0.000 1.062 110 A CA -0.258 51.806 52.037 0.046 0.000 0.682 110 A CB 0.570 19.591 19.000 0.035 0.000 1.278 110 A HN 0.199 nan 8.150 nan 0.000 0.410 111 A N 0.649 123.486 122.820 0.027 0.000 2.414 111 A HA 0.901 5.229 4.320 0.012 0.000 0.286 111 A C -0.468 177.137 177.584 0.036 0.000 1.073 111 A CA 0.191 52.251 52.037 0.037 0.000 0.727 111 A CB 1.282 20.307 19.000 0.041 0.000 1.215 111 A HN 2.133 nan 8.150 nan 0.000 0.430 112 T N 0.189 114.768 114.554 0.042 0.000 2.733 112 T HA 0.577 4.934 4.350 0.012 0.000 0.312 112 T C 0.057 174.789 174.700 0.053 0.000 1.590 112 T CA 0.624 62.748 62.100 0.039 0.000 1.005 112 T CB 1.257 70.132 68.868 0.012 0.000 1.528 112 T HN 1.639 nan 8.240 nan 0.000 0.496 113 A N 1.814 124.669 122.820 0.058 0.000 2.419 113 A HA 0.443 4.770 4.320 0.012 0.000 0.233 113 A C 0.588 178.206 177.584 0.056 0.000 1.217 113 A CA -0.166 51.914 52.037 0.071 0.000 0.944 113 A CB -0.379 18.680 19.000 0.098 0.000 1.025 113 A HN 0.771 nan 8.150 nan 0.000 0.524 114 N N 1.095 119.814 118.700 0.033 0.000 2.399 114 N HA 0.344 5.092 4.740 0.012 0.000 0.250 114 N C -2.800 172.698 175.510 -0.020 0.000 1.272 114 N CA -1.266 51.794 53.050 0.015 0.000 0.928 114 N CB 0.230 38.695 38.487 -0.037 0.000 1.158 114 N HN 0.001 nan 8.380 nan 0.000 0.463 115 P HA 0.023 nan 4.420 nan 0.000 0.265 115 P C -1.160 176.062 177.300 -0.130 0.000 1.193 115 P CA 0.124 63.201 63.100 -0.040 0.000 0.765 115 P CB 0.507 32.225 31.700 0.029 0.000 0.823 116 L N 3.899 125.075 121.223 -0.078 0.000 2.381 116 L HA 0.548 4.896 4.340 0.012 0.000 0.268 116 L C -0.925 175.903 176.870 -0.070 0.000 0.997 116 L CA -0.357 54.431 54.840 -0.088 0.000 0.818 116 L CB 1.759 43.785 42.059 -0.056 0.000 1.310 116 L HN 0.193 nan 8.230 nan 0.000 0.416 117 K N 3.859 124.210 120.400 -0.081 0.000 2.427 117 K HA 0.722 5.049 4.320 0.012 0.000 0.252 117 K C -1.630 174.925 176.600 -0.075 0.000 0.931 117 K CA -0.898 55.350 56.287 -0.065 0.000 0.793 117 K CB 2.652 35.117 32.500 -0.058 0.000 1.211 117 K HN 0.384 nan 8.250 nan 0.000 0.426 118 V N 2.601 122.469 119.914 -0.077 0.000 2.417 118 V HA 0.260 4.387 4.120 0.012 0.000 0.291 118 V C -0.172 175.864 176.094 -0.096 0.000 1.024 118 V CA -1.031 61.206 62.300 -0.104 0.000 0.861 118 V CB 1.683 33.429 31.823 -0.129 0.000 0.985 118 V HN 0.464 nan 8.190 nan 0.000 0.436 119 V N 6.131 125.983 119.914 -0.102 0.000 2.432 119 V HA 0.477 4.605 4.120 0.012 0.000 0.271 119 V C 0.139 176.173 176.094 -0.099 0.000 1.046 119 V CA -0.155 62.095 62.300 -0.082 0.000 0.945 119 V CB 1.342 33.125 31.823 -0.066 0.000 0.992 119 V HN 0.773 nan 8.190 nan 0.000 0.471 120 V N 2.464 122.331 119.914 -0.078 0.000 3.001 120 V HA 1.053 5.180 4.120 0.012 0.000 0.314 120 V C -0.184 175.878 176.094 -0.052 0.000 1.099 120 V CA -0.882 61.372 62.300 -0.078 0.000 0.989 120 V CB 2.010 33.786 31.823 -0.078 0.000 1.040 120 V HN 1.003 nan 8.190 nan 0.000 0.434 121 A N 2.033 124.826 122.820 -0.045 0.000 2.342 121 A HA 0.859 5.186 4.320 0.012 0.000 0.323 121 A C -0.513 177.054 177.584 -0.028 0.000 1.125 121 A CA -0.571 51.448 52.037 -0.030 0.000 0.785 121 A CB 1.467 20.453 19.000 -0.023 0.000 1.221 121 A HN 1.118 nan 8.150 nan 0.000 0.463 122 E N 1.010 121.196 120.200 -0.022 0.000 2.248 122 E HA 0.559 4.916 4.350 0.012 0.000 0.267 122 E C -1.598 174.993 176.600 -0.016 0.000 0.877 122 E CA -0.391 55.997 56.400 -0.021 0.000 0.759 122 E CB 1.615 31.302 29.700 -0.022 0.000 1.182 122 E HN 0.499 nan 8.360 nan 0.000 0.418 123 E N 3.083 123.274 120.200 -0.015 0.000 2.378 123 E HA 0.413 4.770 4.350 0.012 0.000 0.282 123 E C -0.059 176.534 176.600 -0.012 0.000 0.910 123 E CA 0.505 56.898 56.400 -0.012 0.000 0.816 123 E CB 0.956 30.650 29.700 -0.009 0.000 1.359 123 E HN 0.826 nan 8.360 nan 0.000 0.397 124 G N 4.175 112.968 108.800 -0.011 0.000 2.556 124 G HA2 -0.347 3.620 3.960 0.012 0.000 0.283 124 G HA3 -0.347 3.620 3.960 0.012 0.000 0.283 124 G C 0.386 175.278 174.900 -0.015 0.000 1.177 124 G CA 0.320 45.413 45.100 -0.012 0.000 0.978 124 G HN 0.544 nan 8.290 nan 0.000 0.554 125 E N 1.675 121.865 120.200 -0.016 0.000 2.349 125 E HA 0.241 4.598 4.350 0.012 0.000 0.201 125 E C 0.470 177.055 176.600 -0.025 0.000 1.087 125 E CA 0.099 56.487 56.400 -0.020 0.000 1.128 125 E CB 0.147 29.836 29.700 -0.019 0.000 1.188 125 E HN 0.434 nan 8.360 nan 0.000 0.445 126 Q N 0.270 120.056 119.800 -0.023 0.000 2.397 126 Q HA 0.531 4.878 4.340 0.012 0.000 0.275 126 Q C -0.551 175.435 176.000 -0.024 0.000 1.090 126 Q CA -0.698 55.090 55.803 -0.025 0.000 0.809 126 Q CB 2.723 31.449 28.738 -0.020 0.000 1.362 126 Q HN -0.006 nan 8.270 nan 0.000 0.431 127 R N 0.144 120.628 120.500 -0.027 0.000 2.771 127 R HA 0.833 5.181 4.340 0.012 0.000 0.274 127 R C -1.588 174.697 176.300 -0.024 0.000 0.987 127 R CA -0.713 55.369 56.100 -0.029 0.000 0.908 127 R CB 2.294 32.572 30.300 -0.037 0.000 1.213 127 R HN 0.656 nan 8.270 nan 0.000 0.468 128 A N 2.648 125.450 122.820 -0.030 0.000 2.414 128 A HA 0.568 4.896 4.320 0.012 0.000 0.306 128 A C -0.627 176.913 177.584 -0.073 0.000 1.054 128 A CA -0.710 51.312 52.037 -0.025 0.000 0.724 128 A CB 1.081 20.079 19.000 -0.003 0.000 1.267 128 A HN 0.632 nan 8.150 nan 0.000 0.418 129 I N 3.260 123.755 120.570 -0.125 0.000 2.352 129 I HA 0.110 4.287 4.170 0.012 0.000 0.290 129 I C 0.571 176.568 176.117 -0.200 0.000 1.036 129 I CA -0.004 61.124 61.300 -0.287 0.000 1.336 129 I CB 1.045 38.608 38.000 -0.729 0.000 1.407 129 I HN 0.677 nan 8.210 nan 0.000 0.497 130 L N 5.926 127.061 121.223 -0.148 0.000 2.408 130 L HA 0.390 4.737 4.340 0.012 0.000 0.215 130 L C 0.984 177.818 176.870 -0.060 0.000 1.081 130 L CA 0.087 54.887 54.840 -0.067 0.000 0.840 130 L CB -0.095 41.938 42.059 -0.045 0.000 1.002 130 L HN 0.783 nan 8.230 nan 0.000 0.468 131 G N -0.347 108.382 108.800 -0.119 0.000 2.349 131 G HA2 0.441 4.408 3.960 0.012 0.000 0.294 131 G HA3 0.441 4.408 3.960 0.012 0.000 0.294 131 G C -1.642 173.196 174.900 -0.103 0.000 1.380 131 G CA 0.070 45.126 45.100 -0.073 0.000 0.811 131 G HN -0.135 nan 8.290 nan 0.000 0.519 135 G N 1.684 110.248 108.800 -0.393 0.000 2.598 135 G HA2 -0.144 3.824 3.960 0.012 0.000 0.244 135 G HA3 -0.144 3.824 3.960 0.012 0.000 0.244 135 G C -0.494 173.869 174.900 -0.896 0.000 1.302 135 G CA 0.071 44.798 45.100 -0.621 0.000 0.903 135 G HN 0.437 nan 8.290 nan 0.000 0.575 136 F N 0.347 120.303 119.950 0.009 0.000 2.594 136 F HA 0.670 5.205 4.527 0.013 0.000 0.335 136 F C 1.265 177.068 175.800 0.005 0.000 1.058 136 F CA -0.092 57.911 58.000 0.006 0.000 0.981 136 F CB 1.356 40.358 39.000 0.003 0.000 1.289 136 F HN 0.801 nan 8.300 nan 0.000 0.490 137 T N 0.017 114.692 114.554 0.202 0.000 2.903 137 T HA 0.300 4.658 4.350 0.012 0.000 0.314 137 T C -2.240 172.518 174.700 0.098 0.000 1.078 137 T CA -1.214 60.951 62.100 0.109 0.000 1.114 137 T CB 0.157 69.076 68.868 0.086 0.000 0.987 137 T HN 0.381 nan 8.240 nan 0.000 0.548 138 P HA 0.266 nan 4.420 nan 0.000 0.275 138 P C 0.124 177.443 177.300 0.032 0.000 1.228 138 P CA -0.546 62.582 63.100 0.046 0.000 0.786 138 P CB 0.934 32.655 31.700 0.034 0.000 0.927 139 L N 0.533 121.768 121.223 0.020 0.000 2.590 139 L HA 0.379 4.726 4.340 0.012 0.000 0.227 139 L C 1.274 178.143 176.870 -0.001 0.000 1.099 139 L CA 0.402 55.245 54.840 0.004 0.000 0.872 139 L CB 0.078 42.131 42.059 -0.010 0.000 1.088 139 L HN 0.677 nan 8.230 nan 0.000 0.479 140 G N -0.740 108.062 108.800 0.003 0.000 2.325 140 G HA2 0.383 4.350 3.960 0.012 0.000 0.295 140 G HA3 0.383 4.350 3.960 0.012 0.000 0.295 140 G C -1.905 172.999 174.900 0.006 0.000 1.274 140 G CA -0.510 44.591 45.100 0.001 0.000 0.857 140 G HN -0.322 nan 8.290 nan 0.000 0.499 141 V N 1.048 120.966 119.914 0.006 0.000 2.628 141 V HA 0.506 4.633 4.120 0.012 0.000 0.306 141 V C 0.401 176.502 176.094 0.011 0.000 1.045 141 V CA -0.742 61.565 62.300 0.012 0.000 0.905 141 V CB 1.481 33.311 31.823 0.012 0.000 0.997 141 V HN 1.016 nan 8.190 nan 0.000 0.436 142 E N 2.636 122.849 120.200 0.021 0.000 2.413 142 E HA 0.186 4.543 4.350 0.012 0.000 0.263 142 E C -0.853 175.762 176.600 0.025 0.000 1.015 142 E CA -0.449 55.967 56.400 0.027 0.000 0.916 142 E CB 0.650 30.382 29.700 0.054 0.000 0.947 142 E HN 0.771 nan 8.360 nan 0.000 0.440 143 D N 1.490 121.902 120.400 0.021 0.000 2.549 143 D HA 0.007 4.654 4.640 0.012 0.000 0.270 143 D C 0.771 177.091 176.300 0.034 0.000 1.181 143 D CA -0.676 53.336 54.000 0.021 0.000 1.070 143 D CB 0.460 41.266 40.800 0.010 0.000 1.154 143 D HN 0.693 nan 8.370 nan 0.000 0.602 144 E N -0.625 119.594 120.200 0.030 0.000 2.118 144 E HA -0.218 4.139 4.350 0.012 0.000 0.195 144 E C 1.901 178.533 176.600 0.053 0.000 0.992 144 E CA 1.387 57.809 56.400 0.038 0.000 0.804 144 E CB -0.295 29.422 29.700 0.028 0.000 0.741 144 E HN 0.505 nan 8.360 nan 0.000 0.458 145 A N 1.010 123.859 122.820 0.048 0.000 1.933 145 A HA -0.175 4.152 4.320 0.012 0.000 0.218 145 A C 2.044 179.696 177.584 0.114 0.000 1.175 145 A CA 1.355 53.432 52.037 0.066 0.000 0.628 145 A CB -0.369 18.653 19.000 0.038 0.000 0.814 145 A HN 0.209 nan 8.150 nan 0.000 0.444 146 E N -0.204 120.053 120.200 0.095 0.000 2.152 146 E HA -0.067 4.290 4.350 0.012 0.000 0.192 146 E C 2.170 178.908 176.600 0.231 0.000 0.983 146 E CA 0.993 57.486 56.400 0.154 0.000 0.818 146 E CB -0.268 29.469 29.700 0.062 0.000 0.758 146 E HN 0.392 nan 8.360 nan 0.000 0.467 147 V N 1.423 121.421 119.914 0.141 0.000 2.307 147 V HA -0.239 3.888 4.120 0.012 0.000 0.245 147 V C 2.450 178.610 176.094 0.111 0.000 1.045 147 V CA 1.788 64.156 62.300 0.113 0.000 1.024 147 V CB -0.766 31.097 31.823 0.068 0.000 0.651 147 V HN 0.232 nan 8.190 nan 0.000 0.449 148 A N -0.920 121.968 122.820 0.112 0.000 1.933 148 A HA -0.285 4.042 4.320 0.012 0.000 0.218 148 A C 1.952 179.603 177.584 0.112 0.000 1.175 148 A CA 1.964 54.055 52.037 0.090 0.000 0.628 148 A CB -0.911 18.139 19.000 0.084 0.000 0.814 148 A HN 0.754 nan 8.150 nan 0.000 0.444 149 W N 1.837 123.140 121.300 0.005 0.000 2.355 149 W HA -0.288 4.379 4.660 0.012 0.000 0.309 149 W C 2.494 179.017 176.519 0.007 0.000 1.206 149 W CA 2.498 59.846 57.345 0.006 0.000 1.284 149 W CB -0.199 29.264 29.460 0.005 0.000 1.145 149 W HN 0.426 nan 8.180 nan 0.000 0.502 150 R N 0.326 120.814 120.500 -0.019 0.000 2.148 150 R HA -0.028 4.319 4.340 0.012 0.000 0.227 150 R C 1.943 178.086 176.300 -0.261 0.000 1.103 150 R CA 1.581 57.487 56.100 -0.323 0.000 0.983 150 R CB -0.680 29.634 30.300 0.023 0.000 0.874 150 R HN 0.164 nan 8.270 nan 0.000 0.451 151 K N 0.754 121.076 120.400 -0.130 0.000 2.031 151 K HA -0.134 4.193 4.320 0.012 0.000 0.205 151 K C 1.631 178.150 176.600 -0.135 0.000 1.049 151 K CA 1.704 57.932 56.287 -0.098 0.000 0.939 151 K CB -0.174 32.302 32.500 -0.040 0.000 0.717 151 K HN 0.174 nan 8.250 nan 0.000 0.438 152 D N 0.974 121.279 120.400 -0.158 0.000 2.144 152 D HA -0.164 4.483 4.640 0.012 0.000 0.200 152 D C 1.843 178.004 176.300 -0.231 0.000 0.978 152 D CA 0.536 54.444 54.000 -0.154 0.000 0.833 152 D CB 0.057 40.788 40.800 -0.115 0.000 0.961 152 D HN -0.019 nan 8.370 nan 0.000 0.470 153 L N 0.384 121.350 121.223 -0.427 0.000 2.013 153 L HA -0.143 4.205 4.340 0.012 0.000 0.212 153 L C 2.070 178.795 176.870 -0.242 0.000 1.073 153 L CA 1.701 56.260 54.840 -0.468 0.000 0.753 153 L CB -0.685 40.849 42.059 -0.874 0.000 0.890 153 L HN 0.210 nan 8.230 nan 0.000 0.432 154 L N -1.003 120.105 121.223 -0.191 0.000 2.131 154 L HA -0.173 4.174 4.340 0.012 0.000 0.210 154 L C 2.752 179.607 176.870 -0.025 0.000 1.092 154 L CA 1.127 55.937 54.840 -0.050 0.000 0.759 154 L CB -0.536 41.499 42.059 -0.039 0.000 0.903 154 L HN 0.302 nan 8.230 nan 0.000 0.435 155 R N -0.149 120.311 120.500 -0.067 0.000 2.073 155 R HA -0.065 4.282 4.340 0.012 0.000 0.229 155 R C 2.381 178.639 176.300 -0.070 0.000 1.120 155 R CA 0.848 56.914 56.100 -0.057 0.000 0.967 155 R CB -0.192 30.075 30.300 -0.055 0.000 0.862 155 R HN 0.343 nan 8.270 nan 0.000 0.436 156 R N 0.588 121.038 120.500 -0.084 0.000 2.115 156 R HA -0.023 4.325 4.340 0.012 0.000 0.230 156 R C 2.086 178.335 176.300 -0.085 0.000 1.111 156 R CA 0.908 56.962 56.100 -0.077 0.000 0.976 156 R CB -0.164 30.089 30.300 -0.077 0.000 0.870 156 R HN 0.207 nan 8.270 nan 0.000 0.445 157 L N -0.669 120.502 121.223 -0.086 0.000 2.492 157 L HA 0.102 4.449 4.340 0.012 0.000 0.223 157 L C 1.228 177.935 176.870 -0.272 0.000 1.132 157 L CA 0.643 55.413 54.840 -0.117 0.000 0.850 157 L CB 0.049 42.118 42.059 0.016 0.000 0.966 157 L HN 0.481 nan 8.230 nan 0.000 0.454 158 G N -1.230 107.446 108.800 -0.207 0.000 2.141 158 G HA2 -0.334 3.633 3.960 0.012 0.000 0.242 158 G HA3 -0.334 3.633 3.960 0.012 0.000 0.242 158 G C 0.448 175.177 174.900 -0.284 0.000 0.982 158 G CA 0.158 45.112 45.100 -0.242 0.000 0.662 158 G HN 0.376 nan 8.290 nan 0.000 0.527 159 Y N 0.127 120.389 120.300 -0.063 0.000 2.517 159 Y HA 0.304 4.861 4.550 0.012 0.000 0.281 159 Y C 1.516 177.385 175.900 -0.051 0.000 1.125 159 Y CA 0.861 58.926 58.100 -0.058 0.000 1.283 159 Y CB 0.424 38.840 38.460 -0.074 0.000 1.042 159 Y HN 0.013 nan 8.280 nan 0.000 0.547 160 K N 0.349 120.790 120.400 0.068 0.000 2.426 160 K HA 0.348 4.675 4.320 0.012 0.000 0.251 160 K C -0.881 175.716 176.600 -0.005 0.000 0.941 160 K CA -0.645 55.658 56.287 0.027 0.000 0.808 160 K CB 2.570 35.078 32.500 0.013 0.000 1.265 160 K HN -0.126 nan 8.250 nan 0.000 0.432 161 L N 0.000 121.219 121.223 -0.007 0.000 2.949 161 L HA 0.000 4.347 4.340 0.012 0.000 0.249 161 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 161 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502