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 1yeq_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.819 125.055 121.223 0.021 0.000 2.326 2 L HA 0.660 5.006 4.340 0.010 0.000 0.278 2 L C 0.783 177.664 176.870 0.019 0.000 1.092 2 L CA 0.143 55.003 54.840 0.034 0.000 0.810 2 L CB 1.818 43.912 42.059 0.059 0.000 1.153 2 L HN 0.886 nan 8.230 nan 0.000 0.439 3 S N 2.611 118.320 115.700 0.015 0.000 2.693 3 S HA 0.470 4.946 4.470 0.010 0.000 0.276 3 S C -2.005 172.598 174.600 0.004 0.000 1.192 3 S CA -1.271 56.933 58.200 0.006 0.000 0.994 3 S CB 1.488 64.689 63.200 0.003 0.000 1.012 3 S HN 0.379 nan 8.310 nan 0.000 0.550 4 P HA 0.068 nan 4.420 nan 0.000 0.218 4 P C 1.390 178.686 177.300 -0.006 0.000 1.149 4 P CA 1.579 64.677 63.100 -0.004 0.000 0.817 4 P CB -0.208 31.490 31.700 -0.005 0.000 0.785 5 A N -0.028 122.789 122.820 -0.005 0.000 1.897 5 A HA -0.178 4.148 4.320 0.010 0.000 0.215 5 A C 1.988 179.567 177.584 -0.009 0.000 1.181 5 A CA 1.745 53.777 52.037 -0.007 0.000 0.620 5 A CB -1.293 17.703 19.000 -0.007 0.000 0.821 5 A HN 0.068 nan 8.150 nan 0.000 0.443 6 D N 0.289 120.686 120.400 -0.004 0.000 2.092 6 D HA -0.160 4.486 4.640 0.010 0.000 0.193 6 D C 1.892 178.180 176.300 -0.020 0.000 0.994 6 D CA 1.586 55.585 54.000 -0.001 0.000 0.828 6 D CB -0.360 40.452 40.800 0.020 0.000 0.963 6 D HN 0.505 nan 8.370 nan 0.000 0.450 7 K N 0.252 120.641 120.400 -0.018 0.000 2.044 7 K HA -0.130 4.196 4.320 0.010 0.000 0.210 7 K C 2.263 178.832 176.600 -0.053 0.000 1.049 7 K CA 1.472 57.734 56.287 -0.043 0.000 0.927 7 K CB -0.490 31.996 32.500 -0.023 0.000 0.713 7 K HN 0.059 nan 8.250 nan 0.000 0.443 8 T N 1.615 116.151 114.554 -0.030 0.000 2.665 8 T HA -0.133 4.223 4.350 0.010 0.000 0.268 8 T C 1.645 176.331 174.700 -0.023 0.000 1.035 8 T CA 1.602 63.688 62.100 -0.023 0.000 1.151 8 T CB -0.289 68.571 68.868 -0.013 0.000 0.862 8 T HN 0.225 nan 8.240 nan 0.000 0.438 9 N N 0.802 119.489 118.700 -0.023 0.000 2.142 9 N HA -0.055 4.691 4.740 0.010 0.000 0.186 9 N C 2.050 177.547 175.510 -0.023 0.000 1.023 9 N CA 0.820 53.862 53.050 -0.013 0.000 0.852 9 N CB -0.814 37.668 38.487 -0.009 0.000 0.998 9 N HN 0.233 nan 8.380 nan 0.000 0.424 10 V N 1.745 121.610 119.914 -0.081 0.000 2.282 10 V HA -0.261 3.865 4.120 0.010 0.000 0.249 10 V C 2.253 178.284 176.094 -0.105 0.000 1.057 10 V CA 1.642 63.831 62.300 -0.186 0.000 1.032 10 V CB -0.517 31.037 31.823 -0.450 0.000 0.645 10 V HN 0.299 nan 8.190 nan 0.000 0.447 11 K N 0.166 120.517 120.400 -0.081 0.000 2.032 11 K HA -0.166 4.160 4.320 0.010 0.000 0.209 11 K C 2.357 178.987 176.600 0.051 0.000 1.048 11 K CA 1.623 57.902 56.287 -0.013 0.000 0.927 11 K CB -0.494 31.994 32.500 -0.021 0.000 0.712 11 K HN 0.490 nan 8.250 nan 0.000 0.441 12 A N 1.398 124.238 122.820 0.035 0.000 1.877 12 A HA -0.130 4.196 4.320 0.010 0.000 0.216 12 A C 2.362 179.988 177.584 0.071 0.000 1.186 12 A CA 1.897 53.961 52.037 0.044 0.000 0.620 12 A CB -0.829 18.188 19.000 0.028 0.000 0.822 12 A HN 0.352 nan 8.150 nan 0.000 0.443 13 A N -1.367 121.508 122.820 0.092 0.000 1.841 13 A HA -0.232 4.094 4.320 0.010 0.000 0.216 13 A C 2.176 179.847 177.584 0.146 0.000 1.199 13 A CA 1.472 53.585 52.037 0.127 0.000 0.621 13 A CB -1.169 17.933 19.000 0.169 0.000 0.835 13 A HN 0.806 nan 8.150 nan 0.000 0.445 14 W N 0.623 121.921 121.300 -0.004 0.000 2.364 14 W HA -0.156 4.511 4.660 0.012 0.000 0.281 14 W C 2.162 178.687 176.519 0.011 0.000 1.219 14 W CA 1.432 58.781 57.345 0.007 0.000 1.220 14 W CB -0.372 29.065 29.460 -0.038 0.000 1.127 14 W HN 0.437 nan 8.180 nan 0.000 0.556 15 G N 0.430 109.305 108.800 0.125 0.000 2.422 15 G HA2 -0.255 3.711 3.960 0.010 0.000 0.218 15 G HA3 -0.255 3.711 3.960 0.010 0.000 0.218 15 G C 1.604 176.495 174.900 -0.016 0.000 1.146 15 G CA 0.657 45.787 45.100 0.051 0.000 0.769 15 G HN 0.023 nan 8.290 nan 0.000 0.547 16 K N 0.404 120.796 120.400 -0.014 0.000 2.103 16 K HA 0.056 4.382 4.320 0.010 0.000 0.204 16 K C 2.670 179.235 176.600 -0.058 0.000 1.052 16 K CA 0.513 56.792 56.287 -0.014 0.000 0.945 16 K CB -0.764 31.749 32.500 0.022 0.000 0.722 16 K HN 0.276 nan 8.250 nan 0.000 0.443 17 V N 0.704 120.516 119.914 -0.171 0.000 2.278 17 V HA -0.261 3.865 4.120 0.010 0.000 0.251 17 V C 1.916 177.842 176.094 -0.279 0.000 1.062 17 V CA 1.920 64.042 62.300 -0.296 0.000 1.038 17 V CB -1.448 29.909 31.823 -0.777 0.000 0.646 17 V HN 0.558 nan 8.190 nan 0.000 0.447 18 G N 0.241 108.886 108.800 -0.258 0.000 2.660 18 G HA2 -0.346 3.620 3.960 0.010 0.000 0.321 18 G HA3 -0.346 3.620 3.960 0.010 0.000 0.321 18 G C 0.927 175.676 174.900 -0.252 0.000 1.246 18 G CA 0.808 45.792 45.100 -0.193 0.000 1.000 18 G HN 1.417 nan 8.290 nan 0.000 0.550 19 A N -0.711 121.925 122.820 -0.307 0.000 2.337 19 A HA 0.417 4.743 4.320 0.010 0.000 0.227 19 A C 1.397 178.682 177.584 -0.498 0.000 1.259 19 A CA 1.159 52.988 52.037 -0.346 0.000 0.870 19 A CB -0.273 18.541 19.000 -0.311 0.000 0.927 19 A HN 0.653 nan 8.150 nan 0.000 0.497 20 H N -0.734 118.063 119.070 -0.455 0.000 2.526 20 H HA 0.307 4.869 4.556 0.010 0.000 0.274 20 H C 2.087 176.861 175.328 -0.923 0.000 0.999 20 H CA 0.495 56.085 56.048 -0.763 0.000 1.157 20 H CB -0.010 29.098 29.762 -1.090 0.000 1.407 20 H HN 0.559 nan 8.280 nan 0.000 0.568 21 A N 0.962 123.496 122.820 -0.478 0.000 1.852 21 A HA -0.187 4.139 4.320 0.010 0.000 0.217 21 A C 2.750 180.246 177.584 -0.147 0.000 1.215 21 A CA 2.026 53.872 52.037 -0.317 0.000 0.641 21 A CB -1.253 17.676 19.000 -0.120 0.000 0.838 21 A HN 0.457 nan 8.150 nan 0.000 0.450 22 G N -1.003 107.743 108.800 -0.091 0.000 2.440 22 G HA2 -0.217 3.749 3.960 0.010 0.000 0.218 22 G HA3 -0.217 3.749 3.960 0.010 0.000 0.218 22 G C 1.407 176.296 174.900 -0.019 0.000 1.154 22 G CA 1.103 46.189 45.100 -0.023 0.000 0.767 22 G HN 0.681 nan 8.290 nan 0.000 0.552 23 E N -0.625 119.529 120.200 -0.077 0.000 2.160 23 E HA -0.151 4.205 4.350 0.010 0.000 0.195 23 E C 2.200 178.861 176.600 0.102 0.000 0.991 23 E CA 0.969 57.358 56.400 -0.018 0.000 0.810 23 E CB -0.144 29.526 29.700 -0.050 0.000 0.742 23 E HN 0.529 nan 8.360 nan 0.000 0.466 24 Y N -0.205 120.015 120.300 -0.134 0.000 2.243 24 Y HA 0.040 4.596 4.550 0.010 0.000 0.293 24 Y C 2.510 178.366 175.900 -0.073 0.000 1.124 24 Y CA 0.883 58.878 58.100 -0.176 0.000 1.159 24 Y CB -1.157 37.163 38.460 -0.232 0.000 1.008 24 Y HN 0.054 nan 8.280 nan 0.000 0.527 25 G N -0.006 108.876 108.800 0.137 0.000 2.440 25 G HA2 -0.257 3.709 3.960 0.010 0.000 0.218 25 G HA3 -0.257 3.709 3.960 0.010 0.000 0.218 25 G C 1.968 176.892 174.900 0.041 0.000 1.154 25 G CA 1.434 46.588 45.100 0.090 0.000 0.767 25 G HN 0.447 nan 8.290 nan 0.000 0.552 26 A N 0.592 123.443 122.820 0.051 0.000 1.858 26 A HA -0.047 4.279 4.320 0.010 0.000 0.216 26 A C 2.159 179.764 177.584 0.035 0.000 1.190 26 A CA 2.037 54.104 52.037 0.051 0.000 0.617 26 A CB -0.608 18.433 19.000 0.067 0.000 0.827 26 A HN 0.456 nan 8.150 nan 0.000 0.443 27 E N -0.201 120.027 120.200 0.046 0.000 2.070 27 E HA -0.211 4.145 4.350 0.010 0.000 0.197 27 E C 2.199 178.786 176.600 -0.020 0.000 1.004 27 E CA 1.219 57.636 56.400 0.029 0.000 0.805 27 E CB -0.274 29.443 29.700 0.028 0.000 0.744 27 E HN 0.543 nan 8.360 nan 0.000 0.451 28 A N 1.111 123.913 122.820 -0.030 0.000 1.865 28 A HA -0.208 4.118 4.320 0.010 0.000 0.217 28 A C 2.247 179.746 177.584 -0.141 0.000 1.191 28 A CA 1.500 53.500 52.037 -0.061 0.000 0.623 28 A CB -0.854 18.132 19.000 -0.024 0.000 0.826 28 A HN 0.317 nan 8.150 nan 0.000 0.444 29 L N -0.910 120.195 121.223 -0.197 0.000 2.012 29 L HA -0.248 4.098 4.340 0.010 0.000 0.210 29 L C 2.763 179.288 176.870 -0.575 0.000 1.073 29 L CA 2.058 56.606 54.840 -0.486 0.000 0.748 29 L CB -0.518 41.328 42.059 -0.355 0.000 0.891 29 L HN 0.661 nan 8.230 nan 0.000 0.431 30 E N 0.224 120.322 120.200 -0.170 0.000 2.077 30 E HA -0.241 4.115 4.350 0.010 0.000 0.193 30 E C 2.364 178.951 176.600 -0.021 0.000 0.989 30 E CA 1.017 57.425 56.400 0.012 0.000 0.800 30 E CB 0.056 29.808 29.700 0.086 0.000 0.746 30 E HN 0.324 nan 8.360 nan 0.000 0.452 31 R N 0.021 120.486 120.500 -0.058 0.000 2.103 31 R HA -0.176 4.170 4.340 0.010 0.000 0.242 31 R C 2.562 178.853 176.300 -0.015 0.000 1.142 31 R CA 1.946 58.021 56.100 -0.042 0.000 0.960 31 R CB -0.362 29.909 30.300 -0.048 0.000 0.858 31 R HN 0.376 nan 8.270 nan 0.000 0.439 32 M N -0.226 119.339 119.600 -0.058 0.000 2.132 32 M HA -0.134 4.352 4.480 0.010 0.000 0.263 32 M C 1.315 177.702 176.300 0.145 0.000 1.065 32 M CA 1.654 56.989 55.300 0.059 0.000 1.122 32 M CB 0.020 32.545 32.600 -0.124 0.000 1.365 32 M HN 0.001 nan 8.290 nan 0.000 0.411 33 F N 0.569 120.555 119.950 0.060 0.000 2.234 33 F HA -0.087 4.445 4.527 0.009 0.000 0.299 33 F C 2.056 177.864 175.800 0.013 0.000 1.087 33 F CA 1.052 59.072 58.000 0.034 0.000 1.340 33 F CB -0.910 38.083 39.000 -0.013 0.000 1.031 33 F HN 0.172 nan 8.300 nan 0.000 0.500 34 L N -1.593 119.723 121.223 0.154 0.000 2.202 34 L HA -0.077 4.269 4.340 0.010 0.000 0.205 34 L C 2.270 179.107 176.870 -0.055 0.000 1.083 34 L CA 0.700 55.563 54.840 0.038 0.000 0.790 34 L CB -0.318 41.734 42.059 -0.011 0.000 0.942 34 L HN -0.048 nan 8.230 nan 0.000 0.452 35 S N -0.714 114.899 115.700 -0.146 0.000 2.425 35 S HA 0.085 4.561 4.470 0.010 0.000 0.225 35 S C 0.094 174.260 174.600 -0.723 0.000 1.024 35 S CA 0.599 58.499 58.200 -0.501 0.000 0.951 35 S CB 0.113 62.872 63.200 -0.734 0.000 0.796 35 S HN 0.176 nan 8.310 nan 0.000 0.498 36 F N 0.572 120.573 119.950 0.086 0.000 2.809 36 F HA 0.399 4.933 4.527 0.010 0.000 0.369 36 F C -2.439 173.433 175.800 0.120 0.000 1.225 36 F CA -2.306 55.747 58.000 0.088 0.000 1.201 36 F CB 1.126 40.175 39.000 0.083 0.000 1.527 36 F HN -0.091 nan 8.300 nan 0.000 0.565 37 P HA -0.167 nan 4.420 nan 0.000 0.220 37 P C 1.733 179.127 177.300 0.157 0.000 1.144 37 P CA 1.583 64.774 63.100 0.151 0.000 0.800 37 P CB -0.058 31.691 31.700 0.080 0.000 0.772 38 T N -4.493 110.169 114.554 0.179 0.000 3.072 38 T HA -0.097 4.259 4.350 0.010 0.000 0.266 38 T C 1.530 176.345 174.700 0.192 0.000 1.127 38 T CA 1.552 63.737 62.100 0.142 0.000 1.107 38 T CB -1.527 67.420 68.868 0.131 0.000 0.910 38 T HN 0.214 nan 8.240 nan 0.000 0.513 39 T N -0.571 114.157 114.554 0.291 0.000 3.118 39 T HA 0.175 4.531 4.350 0.010 0.000 0.260 39 T C 1.685 176.659 174.700 0.456 0.000 1.139 39 T CA 0.140 62.491 62.100 0.419 0.000 1.085 39 T CB -0.342 68.782 68.868 0.426 0.000 0.934 39 T HN 0.409 nan 8.240 nan 0.000 0.518 40 K N 1.509 122.047 120.400 0.230 0.000 2.283 40 K HA -0.053 4.273 4.320 0.010 0.000 0.202 40 K C 2.445 179.067 176.600 0.037 0.000 1.048 40 K CA 1.534 57.834 56.287 0.022 0.000 0.948 40 K CB -0.416 32.017 32.500 -0.113 0.000 0.742 40 K HN 0.651 nan 8.250 nan 0.000 0.458 41 T N -1.721 112.828 114.554 -0.009 0.000 3.051 41 T HA -0.135 4.221 4.350 0.010 0.000 0.269 41 T C 1.451 175.985 174.700 -0.276 0.000 1.127 41 T CA 0.866 62.865 62.100 -0.167 0.000 1.107 41 T CB -0.283 68.429 68.868 -0.261 0.000 0.898 41 T HN 0.185 nan 8.240 nan 0.000 0.517 42 Y N -0.099 120.176 120.300 -0.043 0.000 2.510 42 Y HA 0.406 4.962 4.550 0.010 0.000 0.273 42 Y C 0.613 176.196 175.900 -0.528 0.000 1.119 42 Y CA -0.708 57.236 58.100 -0.260 0.000 1.286 42 Y CB 0.144 38.401 38.460 -0.339 0.000 1.061 42 Y HN 0.231 nan 8.280 nan 0.000 0.542 43 F N 0.975 120.850 119.950 -0.125 0.000 2.798 43 F HA 0.339 4.872 4.527 0.010 0.000 0.333 43 F C -1.676 173.956 175.800 -0.280 0.000 1.324 43 F CA -2.392 55.352 58.000 -0.426 0.000 1.183 43 F CB 0.336 38.894 39.000 -0.737 0.000 1.132 43 F HN -0.082 nan 8.300 nan 0.000 0.521 44 P HA -0.191 nan 4.420 nan 0.000 0.225 44 P C 0.979 178.370 177.300 0.152 0.000 1.148 44 P CA 1.543 64.688 63.100 0.073 0.000 0.779 44 P CB -0.137 31.609 31.700 0.076 0.000 0.780 45 H N -3.237 115.936 119.070 0.171 0.000 2.529 45 H HA 0.244 4.806 4.556 0.010 0.000 0.277 45 H C -0.222 175.308 175.328 0.338 0.000 1.004 45 H CA -0.626 55.551 56.048 0.215 0.000 1.167 45 H CB -0.605 29.274 29.762 0.195 0.000 1.445 45 H HN -0.008 nan 8.280 nan 0.000 0.554 46 F N 2.224 122.044 119.950 -0.218 0.000 2.422 46 F HA 0.200 4.732 4.527 0.009 0.000 0.333 46 F C 0.564 176.305 175.800 -0.098 0.000 1.095 46 F CA -1.578 56.324 58.000 -0.165 0.000 1.038 46 F CB 1.405 40.281 39.000 -0.207 0.000 1.156 46 F HN -0.002 nan 8.300 nan 0.000 0.483 47 D N 4.033 124.433 120.400 0.001 0.000 2.338 47 D HA 0.093 4.739 4.640 0.010 0.000 0.255 47 D C 0.487 176.804 176.300 0.028 0.000 1.237 47 D CA 0.347 54.347 54.000 0.000 0.000 0.883 47 D CB 0.564 41.345 40.800 -0.031 0.000 1.087 47 D HN 0.547 nan 8.370 nan 0.000 0.485 48 L N 2.746 123.974 121.223 0.007 0.000 2.628 48 L HA 0.042 4.388 4.340 0.010 0.000 0.229 48 L C 1.156 178.049 176.870 0.039 0.000 1.137 48 L CA -0.240 54.591 54.840 -0.015 0.000 0.909 48 L CB -0.200 41.749 42.059 -0.184 0.000 1.137 48 L HN 0.303 nan 8.230 nan 0.000 0.470 49 S N -1.658 114.070 115.700 0.046 0.000 2.572 49 S HA -0.038 4.438 4.470 0.010 0.000 0.267 49 S C 0.283 174.968 174.600 0.143 0.000 1.361 49 S CA -0.499 57.747 58.200 0.076 0.000 1.009 49 S CB 0.444 63.677 63.200 0.055 0.000 0.888 49 S HN 0.221 nan 8.310 nan 0.000 0.553 50 H N 0.916 120.004 119.070 0.030 0.000 3.016 50 H HA 0.256 4.818 4.556 0.010 0.000 0.345 50 H C 1.516 176.865 175.328 0.036 0.000 1.066 50 H CA 0.971 57.041 56.048 0.036 0.000 1.390 50 H CB -0.554 29.223 29.762 0.026 0.000 1.344 50 H HN 1.209 nan 8.280 nan 0.000 0.605 51 G N 4.322 113.131 108.800 0.016 0.000 2.142 51 G HA2 -0.171 3.795 3.960 0.010 0.000 0.255 51 G HA3 -0.171 3.795 3.960 0.010 0.000 0.255 51 G C 0.031 174.895 174.900 -0.060 0.000 0.803 51 G CA 0.883 45.891 45.100 -0.154 0.000 1.195 51 G HN 0.914 nan 8.290 nan 0.000 0.366 52 S N -0.005 115.709 115.700 0.023 0.000 2.607 52 S HA 0.848 5.324 4.470 0.010 0.000 0.303 52 S C 1.462 176.068 174.600 0.009 0.000 1.086 52 S CA 0.238 58.444 58.200 0.010 0.000 0.995 52 S CB 2.216 65.431 63.200 0.025 0.000 1.084 52 S HN 1.635 nan 8.310 nan 0.000 0.507 53 A N 1.567 124.376 122.820 -0.018 0.000 1.865 53 A HA -0.143 4.183 4.320 0.010 0.000 0.217 53 A C 2.223 179.788 177.584 -0.031 0.000 1.191 53 A CA 1.892 53.915 52.037 -0.024 0.000 0.623 53 A CB -1.345 17.632 19.000 -0.038 0.000 0.826 53 A HN 0.931 nan 8.150 nan 0.000 0.444 54 Q N -0.464 119.269 119.800 -0.112 0.000 2.002 54 Q HA -0.166 4.180 4.340 0.010 0.000 0.204 54 Q C 2.240 178.274 176.000 0.056 0.000 0.988 54 Q CA 1.922 57.576 55.803 -0.248 0.000 0.843 54 Q CB -0.663 27.608 28.738 -0.778 0.000 0.908 54 Q HN 0.486 nan 8.270 nan 0.000 0.420 55 V N 1.632 121.647 119.914 0.168 0.000 2.233 55 V HA -0.298 3.828 4.120 0.010 0.000 0.247 55 V C 2.350 178.573 176.094 0.216 0.000 1.050 55 V CA 1.895 64.374 62.300 0.297 0.000 1.010 55 V CB -0.683 31.299 31.823 0.265 0.000 0.637 55 V HN 0.332 nan 8.190 nan 0.000 0.444 56 K N 0.025 120.502 120.400 0.129 0.000 2.032 56 K HA -0.254 4.072 4.320 0.010 0.000 0.218 56 K C 2.160 178.820 176.600 0.100 0.000 1.054 56 K CA 2.110 58.451 56.287 0.090 0.000 0.941 56 K CB -0.914 31.616 32.500 0.049 0.000 0.720 56 K HN 0.581 nan 8.250 nan 0.000 0.449 57 G N -0.572 108.291 108.800 0.105 0.000 2.443 57 G HA2 -0.262 3.704 3.960 0.010 0.000 0.219 57 G HA3 -0.262 3.704 3.960 0.010 0.000 0.219 57 G C 1.276 176.286 174.900 0.183 0.000 1.131 57 G CA 1.140 46.307 45.100 0.111 0.000 0.775 57 G HN 0.427 nan 8.290 nan 0.000 0.547 58 H N 0.569 119.738 119.070 0.165 0.000 2.403 58 H HA 0.097 4.658 4.556 0.009 0.000 0.298 58 H C 2.627 178.056 175.328 0.168 0.000 1.059 58 H CA 1.564 57.754 56.048 0.237 0.000 1.363 58 H CB -0.501 29.512 29.762 0.419 0.000 1.410 58 H HN 0.164 nan 8.280 nan 0.000 0.528 59 G N 0.924 109.774 108.800 0.084 0.000 2.476 59 G HA2 -0.359 3.607 3.960 0.010 0.000 0.218 59 G HA3 -0.359 3.607 3.960 0.010 0.000 0.218 59 G C 1.745 176.644 174.900 -0.002 0.000 1.164 59 G CA 0.949 46.053 45.100 0.007 0.000 0.768 59 G HN 0.442 nan 8.290 nan 0.000 0.560 60 K N 0.509 120.927 120.400 0.030 0.000 2.002 60 K HA -0.113 4.213 4.320 0.010 0.000 0.209 60 K C 2.573 179.190 176.600 0.029 0.000 1.048 60 K CA 1.511 57.818 56.287 0.033 0.000 0.930 60 K CB -0.239 32.283 32.500 0.038 0.000 0.714 60 K HN 0.221 nan 8.250 nan 0.000 0.438 61 K N 0.244 120.658 120.400 0.023 0.000 2.034 61 K HA -0.174 4.152 4.320 0.010 0.000 0.214 61 K C 2.080 178.669 176.600 -0.017 0.000 1.051 61 K CA 1.863 58.165 56.287 0.025 0.000 0.931 61 K CB -0.295 32.252 32.500 0.078 0.000 0.715 61 K HN 0.008 nan 8.250 nan 0.000 0.446 62 V N 1.234 121.072 119.914 -0.125 0.000 2.332 62 V HA -0.293 3.833 4.120 0.010 0.000 0.248 62 V C 2.355 178.467 176.094 0.030 0.000 1.055 62 V CA 2.090 64.338 62.300 -0.087 0.000 1.038 62 V CB -0.698 31.023 31.823 -0.171 0.000 0.651 62 V HN 0.423 nan 8.190 nan 0.000 0.450 63 A N -0.227 122.641 122.820 0.079 0.000 1.902 63 A HA -0.255 4.071 4.320 0.010 0.000 0.217 63 A C 1.950 179.666 177.584 0.220 0.000 1.181 63 A CA 2.088 54.252 52.037 0.211 0.000 0.623 63 A CB -0.635 18.483 19.000 0.197 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N -0.122 120.357 120.400 0.132 0.000 2.219 64 D HA 0.034 4.680 4.640 0.010 0.000 0.205 64 D C 2.087 178.426 176.300 0.066 0.000 0.970 64 D CA 1.235 55.302 54.000 0.112 0.000 0.851 64 D CB -0.269 40.577 40.800 0.077 0.000 0.943 64 D HN 0.438 nan 8.370 nan 0.000 0.488 65 A N 0.189 123.034 122.820 0.041 0.000 1.968 65 A HA -0.053 4.273 4.320 0.010 0.000 0.217 65 A C 2.253 179.816 177.584 -0.035 0.000 1.169 65 A CA 0.620 52.659 52.037 0.003 0.000 0.638 65 A CB -0.501 18.505 19.000 0.009 0.000 0.812 65 A HN 0.190 nan 8.150 nan 0.000 0.446 66 L N -0.953 120.244 121.223 -0.044 0.000 2.005 66 L HA -0.148 4.198 4.340 0.010 0.000 0.207 66 L C 2.829 179.540 176.870 -0.266 0.000 1.072 66 L CA 1.771 56.505 54.840 -0.175 0.000 0.744 66 L CB -1.077 40.813 42.059 -0.281 0.000 0.895 66 L HN 0.333 nan 8.230 nan 0.000 0.433 67 T N -0.309 114.161 114.554 -0.140 0.000 2.570 67 T HA -0.294 4.062 4.350 0.010 0.000 0.266 67 T C 1.654 176.342 174.700 -0.020 0.000 1.071 67 T CA 2.248 64.321 62.100 -0.046 0.000 1.172 67 T CB -0.489 68.515 68.868 0.225 0.000 0.864 67 T HN 0.277 nan 8.240 nan 0.000 0.421 68 N N 0.853 119.563 118.700 0.016 0.000 2.137 68 N HA -0.121 4.625 4.740 0.010 0.000 0.190 68 N C 1.799 177.332 175.510 0.038 0.000 1.017 68 N CA 1.401 54.461 53.050 0.016 0.000 0.859 68 N CB -0.361 38.082 38.487 -0.073 0.000 1.002 68 N HN 0.434 nan 8.380 nan 0.000 0.428 69 A N -0.458 122.366 122.820 0.008 0.000 1.898 69 A HA -0.051 4.275 4.320 0.010 0.000 0.216 69 A C 2.334 180.011 177.584 0.154 0.000 1.181 69 A CA 1.379 53.459 52.037 0.072 0.000 0.620 69 A CB -0.688 18.340 19.000 0.048 0.000 0.819 69 A HN 0.160 nan 8.150 nan 0.000 0.442 70 V N -0.010 119.928 119.914 0.041 0.000 2.295 70 V HA -0.239 3.887 4.120 0.010 0.000 0.246 70 V C 3.017 179.110 176.094 -0.002 0.000 1.049 70 V CA 1.895 64.135 62.300 -0.101 0.000 1.024 70 V CB -1.339 30.307 31.823 -0.294 0.000 0.648 70 V HN 0.583 nan 8.190 nan 0.000 0.447 71 A N -0.759 122.105 122.820 0.073 0.000 2.076 71 A HA -0.200 4.126 4.320 0.010 0.000 0.220 71 A C 1.462 179.037 177.584 -0.015 0.000 1.160 71 A CA 1.736 53.817 52.037 0.074 0.000 0.653 71 A CB -0.593 18.506 19.000 0.165 0.000 0.801 71 A HN 0.764 nan 8.150 nan 0.000 0.455 72 H N -2.164 116.907 119.070 0.001 0.000 2.528 72 H HA 0.318 4.880 4.556 0.010 0.000 0.256 72 H C 1.079 176.419 175.328 0.020 0.000 1.204 72 H CA -0.084 55.968 56.048 0.007 0.000 0.955 72 H CB 0.149 29.914 29.762 0.005 0.000 1.817 72 H HN 0.091 nan 8.280 nan 0.000 0.579 73 V N 0.212 120.187 119.914 0.101 0.000 2.380 73 V HA -0.249 3.877 4.120 0.010 0.000 0.251 73 V C 1.066 177.205 176.094 0.074 0.000 1.063 73 V CA 2.218 64.579 62.300 0.103 0.000 1.055 73 V CB 0.098 31.948 31.823 0.044 0.000 0.657 73 V HN 0.489 nan 8.190 nan 0.000 0.455 74 D N -0.696 119.729 120.400 0.042 0.000 2.349 74 D HA 0.032 4.678 4.640 0.010 0.000 0.224 74 D C 0.778 177.099 176.300 0.034 0.000 1.029 74 D CA 0.772 54.788 54.000 0.027 0.000 0.879 74 D CB 0.138 40.941 40.800 0.005 0.000 0.906 74 D HN 0.524 nan 8.370 nan 0.000 0.528 75 D N -0.986 119.449 120.400 0.059 0.000 2.712 75 D HA 0.115 4.761 4.640 0.010 0.000 0.300 75 D C 1.686 178.020 176.300 0.056 0.000 1.521 75 D CA -0.047 53.990 54.000 0.062 0.000 0.790 75 D CB 0.259 41.117 40.800 0.097 0.000 1.155 75 D HN -0.142 nan 8.370 nan 0.000 0.456 76 M N 0.150 119.773 119.600 0.037 0.000 2.088 76 M HA -0.112 4.374 4.480 0.010 0.000 0.256 76 M C -0.719 175.561 176.300 -0.033 0.000 1.071 76 M CA 1.888 57.188 55.300 0.000 0.000 1.097 76 M CB -1.886 30.697 32.600 -0.028 0.000 1.315 76 M HN 0.025 nan 8.290 nan 0.000 0.406 77 P HA -0.148 nan 4.420 nan 0.000 0.216 77 P C 0.683 177.963 177.300 -0.034 0.000 1.153 77 P CA 1.610 64.684 63.100 -0.044 0.000 0.858 77 P CB -0.298 31.382 31.700 -0.034 0.000 0.789 78 N N -1.315 117.375 118.700 -0.015 0.000 2.409 78 N HA -0.000 4.746 4.740 0.010 0.000 0.179 78 N C 1.602 177.096 175.510 -0.026 0.000 1.032 78 N CA 0.843 53.886 53.050 -0.011 0.000 0.898 78 N CB -0.326 38.167 38.487 0.010 0.000 0.971 78 N HN 0.075 nan 8.380 nan 0.000 0.441 79 A N 0.083 122.879 122.820 -0.041 0.000 2.030 79 A HA 0.152 4.478 4.320 0.010 0.000 0.215 79 A C 1.707 179.227 177.584 -0.105 0.000 1.164 79 A CA 0.572 52.543 52.037 -0.110 0.000 0.697 79 A CB -0.081 18.813 19.000 -0.177 0.000 0.827 79 A HN 0.166 nan 8.150 nan 0.000 0.457 80 L N 0.394 121.569 121.223 -0.080 0.000 2.585 80 L HA -0.013 4.333 4.340 0.010 0.000 0.226 80 L C 2.545 179.381 176.870 -0.057 0.000 1.113 80 L CA 0.702 55.497 54.840 -0.075 0.000 0.876 80 L CB -0.255 41.746 42.059 -0.097 0.000 1.072 80 L HN 0.564 nan 8.230 nan 0.000 0.468 81 S N 1.679 117.348 115.700 -0.052 0.000 2.451 81 S HA -0.426 4.050 4.470 0.010 0.000 0.272 81 S C 2.129 176.707 174.600 -0.036 0.000 1.136 81 S CA 1.937 60.111 58.200 -0.043 0.000 1.209 81 S CB -0.762 62.420 63.200 -0.030 0.000 1.130 81 S HN 0.428 nan 8.310 nan 0.000 0.440 82 A N 2.142 124.949 122.820 -0.022 0.000 1.865 82 A HA 0.086 4.412 4.320 0.010 0.000 0.217 82 A C 2.538 180.132 177.584 0.016 0.000 1.191 82 A CA 1.746 53.781 52.037 -0.004 0.000 0.623 82 A CB -1.071 17.931 19.000 0.004 0.000 0.826 82 A HN 0.608 nan 8.150 nan 0.000 0.444 83 L N 0.581 121.825 121.223 0.034 0.000 2.081 83 L HA -0.249 4.097 4.340 0.010 0.000 0.212 83 L C 3.016 179.974 176.870 0.146 0.000 1.080 83 L CA 1.768 56.678 54.840 0.117 0.000 0.754 83 L CB -0.558 41.549 42.059 0.080 0.000 0.893 83 L HN 0.674 nan 8.230 nan 0.000 0.433 84 S N -1.474 114.232 115.700 0.010 0.000 2.387 84 S HA -0.155 4.321 4.470 0.010 0.000 0.226 84 S C 1.567 176.113 174.600 -0.089 0.000 1.026 84 S CA 0.942 59.113 58.200 -0.048 0.000 0.972 84 S CB -0.340 62.794 63.200 -0.111 0.000 0.814 84 S HN 0.317 nan 8.310 nan 0.000 0.477 85 D N 1.453 121.786 120.400 -0.112 0.000 2.149 85 D HA -0.022 4.624 4.640 0.010 0.000 0.198 85 D C 1.791 178.045 176.300 -0.077 0.000 0.990 85 D CA 0.758 54.646 54.000 -0.187 0.000 0.839 85 D CB -0.434 40.316 40.800 -0.084 0.000 0.948 85 D HN 0.346 nan 8.370 nan 0.000 0.460 86 L N 0.106 121.331 121.223 0.003 0.000 2.007 86 L HA -0.107 4.239 4.340 0.010 0.000 0.205 86 L C 1.836 178.701 176.870 -0.009 0.000 1.073 86 L CA 1.946 56.784 54.840 -0.003 0.000 0.744 86 L CB -0.746 41.297 42.059 -0.026 0.000 0.898 86 L HN 0.033 nan 8.230 nan 0.000 0.435 87 H N -0.958 118.131 119.070 0.030 0.000 2.495 87 H HA 0.160 4.721 4.556 0.008 0.000 0.287 87 H C 1.932 177.313 175.328 0.089 0.000 1.033 87 H CA 1.080 57.169 56.048 0.067 0.000 1.307 87 H CB -0.072 29.779 29.762 0.148 0.000 1.401 87 H HN 0.501 nan 8.280 nan 0.000 0.555 88 A N -0.414 122.504 122.820 0.164 0.000 1.973 88 A HA -0.006 4.320 4.320 0.010 0.000 0.210 88 A C 1.353 179.159 177.584 0.370 0.000 1.200 88 A CA 0.725 52.896 52.037 0.224 0.000 0.707 88 A CB 0.123 19.165 19.000 0.071 0.000 0.862 88 A HN 0.318 nan 8.150 nan 0.000 0.461 89 H N -0.960 118.185 119.070 0.124 0.000 2.506 89 H HA 0.208 4.768 4.556 0.007 0.000 0.289 89 H C 1.821 177.185 175.328 0.060 0.000 1.009 89 H CA 1.331 57.427 56.048 0.080 0.000 1.303 89 H CB 0.117 29.910 29.762 0.051 0.000 1.453 89 H HN 0.522 nan 8.280 nan 0.000 0.526 90 K N 0.544 121.047 120.400 0.172 0.000 2.107 90 K HA 0.088 4.414 4.320 0.010 0.000 0.211 90 K C 1.973 178.615 176.600 0.070 0.000 1.024 90 K CA 0.266 56.607 56.287 0.089 0.000 0.953 90 K CB 0.000 32.527 32.500 0.045 0.000 0.831 90 K HN 0.003 nan 8.250 nan 0.000 0.454 91 L N 0.880 122.126 121.223 0.037 0.000 2.017 91 L HA -0.070 4.276 4.340 0.010 0.000 0.208 91 L C 0.277 177.227 176.870 0.132 0.000 1.073 91 L CA 1.016 55.875 54.840 0.031 0.000 0.745 91 L CB -0.388 41.620 42.059 -0.084 0.000 0.894 91 L HN 0.357 nan 8.230 nan 0.000 0.432 92 R N -0.338 120.275 120.500 0.189 0.000 2.983 92 R HA -0.112 4.234 4.340 0.010 0.000 0.272 92 R C -1.151 175.347 176.300 0.329 0.000 0.926 92 R CA -0.220 56.071 56.100 0.318 0.000 0.667 92 R CB -1.812 28.646 30.300 0.264 0.000 1.540 92 R HN 0.074 nan 8.270 nan 0.000 0.467 93 V N 1.138 121.161 119.914 0.182 0.000 2.439 93 V HA 0.147 4.273 4.120 0.010 0.000 0.282 93 V C 0.951 177.048 176.094 0.005 0.000 1.039 93 V CA -0.604 61.651 62.300 -0.074 0.000 0.913 93 V CB 1.658 33.238 31.823 -0.405 0.000 0.983 93 V HN 0.318 nan 8.190 nan 0.000 0.460 94 D N 6.111 126.582 120.400 0.119 0.000 2.401 94 D HA 0.087 4.733 4.640 0.010 0.000 0.254 94 D C -1.494 174.823 176.300 0.030 0.000 1.192 94 D CA -1.240 52.829 54.000 0.115 0.000 0.885 94 D CB 1.996 42.928 40.800 0.220 0.000 1.147 94 D HN 0.270 nan 8.370 nan 0.000 0.478 95 P HA -0.207 nan 4.420 nan 0.000 0.218 95 P C 1.582 178.953 177.300 0.118 0.000 1.150 95 P CA 0.679 63.832 63.100 0.088 0.000 0.841 95 P CB 0.237 31.890 31.700 -0.078 0.000 0.784 96 V N -0.342 119.602 119.914 0.051 0.000 2.317 96 V HA -0.329 3.797 4.120 0.010 0.000 0.251 96 V C 1.881 177.957 176.094 -0.030 0.000 1.065 96 V CA 2.372 64.680 62.300 0.013 0.000 1.049 96 V CB -1.709 30.124 31.823 0.017 0.000 0.651 96 V HN 0.220 nan 8.190 nan 0.000 0.450 97 N N -0.322 118.340 118.700 -0.063 0.000 2.289 97 N HA -0.128 4.618 4.740 0.010 0.000 0.184 97 N C 1.640 176.989 175.510 -0.268 0.000 1.016 97 N CA 1.214 54.153 53.050 -0.186 0.000 0.872 97 N CB -0.300 38.017 38.487 -0.283 0.000 0.973 97 N HN 0.461 nan 8.380 nan 0.000 0.433 98 F N 1.157 121.023 119.950 -0.139 0.000 2.234 98 F HA -0.034 4.499 4.527 0.009 0.000 0.299 98 F C 2.064 177.794 175.800 -0.116 0.000 1.087 98 F CA 0.924 58.839 58.000 -0.141 0.000 1.340 98 F CB 0.037 38.932 39.000 -0.175 0.000 1.031 98 F HN -0.085 nan 8.300 nan 0.000 0.500 99 K N 0.020 120.441 120.400 0.035 0.000 2.296 99 K HA -0.030 4.296 4.320 0.010 0.000 0.200 99 K C 1.756 178.315 176.600 -0.068 0.000 1.048 99 K CA 0.744 57.024 56.287 -0.012 0.000 0.966 99 K CB -0.104 32.373 32.500 -0.038 0.000 0.754 99 K HN 0.273 nan 8.250 nan 0.000 0.466 100 L N 0.096 121.216 121.223 -0.172 0.000 2.162 100 L HA -0.079 4.267 4.340 0.010 0.000 0.205 100 L C 2.115 178.958 176.870 -0.046 0.000 1.086 100 L CA 0.336 55.003 54.840 -0.288 0.000 0.778 100 L CB -0.323 41.379 42.059 -0.594 0.000 0.928 100 L HN 0.115 nan 8.230 nan 0.000 0.446 101 L N -0.625 120.567 121.223 -0.051 0.000 2.056 101 L HA -0.101 4.245 4.340 0.010 0.000 0.207 101 L C 2.521 179.412 176.870 0.034 0.000 1.078 101 L CA 1.676 56.505 54.840 -0.020 0.000 0.749 101 L CB -0.597 41.422 42.059 -0.068 0.000 0.901 101 L HN 0.100 nan 8.230 nan 0.000 0.433 102 S N -1.016 114.716 115.700 0.053 0.000 2.359 102 S HA -0.296 4.180 4.470 0.010 0.000 0.224 102 S C 1.960 176.634 174.600 0.124 0.000 1.035 102 S CA 1.593 59.845 58.200 0.086 0.000 1.018 102 S CB -0.753 62.494 63.200 0.080 0.000 0.876 102 S HN 0.796 nan 8.310 nan 0.000 0.448 103 H N 0.456 119.557 119.070 0.051 0.000 2.353 103 H HA -0.053 4.508 4.556 0.010 0.000 0.300 103 H C 2.048 177.424 175.328 0.080 0.000 1.090 103 H CA 1.760 57.857 56.048 0.082 0.000 1.327 103 H CB -0.656 29.155 29.762 0.081 0.000 1.383 103 H HN 0.368 nan 8.280 nan 0.000 0.508 104 C N 0.148 119.458 119.300 0.018 0.000 2.450 104 C HA -0.038 4.428 4.460 0.010 0.000 0.279 104 C C 2.753 177.691 174.990 -0.087 0.000 1.335 104 C CA 0.357 59.340 59.018 -0.058 0.000 1.749 104 C CB -1.024 26.751 27.740 0.057 0.000 1.963 104 C HN 0.582 nan 8.230 nan 0.000 0.501 105 L N 0.616 121.829 121.223 -0.017 0.000 2.017 105 L HA -0.090 4.256 4.340 0.010 0.000 0.208 105 L C 2.347 179.206 176.870 -0.019 0.000 1.073 105 L CA 1.787 56.644 54.840 0.027 0.000 0.745 105 L CB -1.370 40.756 42.059 0.111 0.000 0.894 105 L HN 0.349 nan 8.230 nan 0.000 0.432 106 L N -1.652 119.552 121.223 -0.032 0.000 1.989 106 L HA -0.254 4.092 4.340 0.010 0.000 0.211 106 L C 2.531 179.204 176.870 -0.328 0.000 1.071 106 L CA 1.053 55.850 54.840 -0.071 0.000 0.749 106 L CB -0.563 41.518 42.059 0.038 0.000 0.890 106 L HN 0.056 nan 8.230 nan 0.000 0.431 107 V N -0.415 119.276 119.914 -0.371 0.000 2.282 107 V HA -0.354 3.772 4.120 0.010 0.000 0.249 107 V C 2.545 178.427 176.094 -0.353 0.000 1.057 107 V CA 2.481 64.540 62.300 -0.402 0.000 1.032 107 V CB -0.804 30.798 31.823 -0.368 0.000 0.645 107 V HN 0.520 nan 8.190 nan 0.000 0.447 108 T N 0.255 114.656 114.554 -0.255 0.000 2.595 108 T HA -0.193 4.163 4.350 0.010 0.000 0.264 108 T C 1.901 176.423 174.700 -0.297 0.000 1.058 108 T CA 1.840 63.809 62.100 -0.219 0.000 1.166 108 T CB -0.410 68.343 68.868 -0.192 0.000 0.863 108 T HN 0.252 nan 8.240 nan 0.000 0.415 109 L N 0.743 121.795 121.223 -0.285 0.000 2.010 109 L HA -0.238 4.108 4.340 0.010 0.000 0.219 109 L C 2.857 179.491 176.870 -0.394 0.000 1.077 109 L CA 1.756 56.440 54.840 -0.259 0.000 0.773 109 L CB -0.794 41.243 42.059 -0.038 0.000 0.892 109 L HN 0.304 nan 8.230 nan 0.000 0.436 110 A N -1.003 121.354 122.820 -0.771 0.000 2.248 110 A HA 0.094 4.420 4.320 0.010 0.000 0.210 110 A C 1.977 179.229 177.584 -0.554 0.000 1.174 110 A CA 1.363 52.715 52.037 -1.143 0.000 0.750 110 A CB -0.423 17.332 19.000 -2.076 0.000 0.780 110 A HN 0.479 nan 8.150 nan 0.000 0.478 111 A N -2.511 120.057 122.820 -0.420 0.000 2.382 111 A HA 0.268 4.594 4.320 0.010 0.000 0.228 111 A C 1.456 178.736 177.584 -0.507 0.000 1.217 111 A CA 0.183 51.979 52.037 -0.401 0.000 0.923 111 A CB -0.074 18.686 19.000 -0.400 0.000 0.979 111 A HN 0.583 nan 8.150 nan 0.000 0.515 112 H N -1.194 117.665 119.070 -0.352 0.000 3.058 112 H HA 0.331 4.893 4.556 0.011 0.000 0.258 112 H C -0.211 175.024 175.328 -0.156 0.000 1.015 112 H CA 0.270 56.142 56.048 -0.295 0.000 1.210 112 H CB 0.702 30.138 29.762 -0.543 0.000 1.481 112 H HN 0.274 nan 8.280 nan 0.000 0.492 113 L N 2.206 123.406 121.223 -0.040 0.000 2.892 113 L HA 0.231 4.577 4.340 0.010 0.000 0.251 113 L C -1.917 174.973 176.870 0.034 0.000 1.339 113 L CA -1.432 53.422 54.840 0.022 0.000 0.900 113 L CB 1.268 43.365 42.059 0.064 0.000 1.246 113 L HN -0.084 nan 8.230 nan 0.000 0.524 114 P HA -0.264 nan 4.420 nan 0.000 0.214 114 P C 1.738 179.077 177.300 0.065 0.000 1.169 114 P CA 1.744 64.856 63.100 0.019 0.000 0.908 114 P CB 0.328 32.021 31.700 -0.012 0.000 0.791 115 A N -0.761 122.086 122.820 0.045 0.000 1.997 115 A HA -0.255 4.071 4.320 0.010 0.000 0.221 115 A C 1.938 179.560 177.584 0.063 0.000 1.172 115 A CA 2.161 54.226 52.037 0.046 0.000 0.645 115 A CB -1.115 17.905 19.000 0.033 0.000 0.813 115 A HN 0.202 nan 8.150 nan 0.000 0.454 116 E N -2.024 118.229 120.200 0.088 0.000 2.389 116 E HA 0.180 4.536 4.350 0.010 0.000 0.199 116 E C 0.472 177.149 176.600 0.128 0.000 0.978 116 E CA -0.223 56.233 56.400 0.093 0.000 0.912 116 E CB -0.087 29.669 29.700 0.093 0.000 0.907 116 E HN 0.504 nan 8.360 nan 0.000 0.494 117 F N 3.132 123.087 119.950 0.008 0.000 2.600 117 F HA 0.021 4.554 4.527 0.009 0.000 0.369 117 F C 0.523 176.343 175.800 0.033 0.000 1.164 117 F CA -0.143 57.862 58.000 0.008 0.000 1.375 117 F CB -0.958 38.019 39.000 -0.039 0.000 1.633 117 F HN -0.187 nan 8.300 nan 0.000 0.624 118 T N -0.145 114.351 114.554 -0.097 0.000 2.802 118 T HA 0.135 4.490 4.350 0.010 0.000 0.305 118 T C -1.428 173.157 174.700 -0.191 0.000 1.053 118 T CA -1.383 60.661 62.100 -0.093 0.000 1.058 118 T CB 1.100 69.940 68.868 -0.046 0.000 0.988 118 T HN 0.088 nan 8.240 nan 0.000 0.539 119 P HA 0.001 nan 4.420 nan 0.000 0.219 119 P C 1.356 178.589 177.300 -0.112 0.000 1.146 119 P CA 1.277 64.322 63.100 -0.092 0.000 0.808 119 P CB -0.241 31.431 31.700 -0.047 0.000 0.779 120 A N -0.926 121.840 122.820 -0.089 0.000 1.903 120 A HA -0.054 4.272 4.320 0.010 0.000 0.213 120 A C 2.193 179.735 177.584 -0.069 0.000 1.185 120 A CA 1.238 53.234 52.037 -0.069 0.000 0.628 120 A CB -1.315 17.659 19.000 -0.043 0.000 0.830 120 A HN 0.026 nan 8.150 nan 0.000 0.446 121 V N -0.407 119.453 119.914 -0.090 0.000 2.453 121 V HA -0.231 3.895 4.120 0.010 0.000 0.247 121 V C 2.339 178.377 176.094 -0.093 0.000 1.048 121 V CA 1.993 64.253 62.300 -0.067 0.000 1.049 121 V CB -1.202 30.595 31.823 -0.044 0.000 0.672 121 V HN 0.830 nan 8.190 nan 0.000 0.457 122 H N 0.700 119.492 119.070 -0.464 0.000 2.289 122 H HA -0.237 4.324 4.556 0.010 0.000 0.296 122 H C 2.286 177.519 175.328 -0.159 0.000 1.091 122 H CA 1.683 57.399 56.048 -0.553 0.000 1.274 122 H CB 0.082 29.381 29.762 -0.771 0.000 1.364 122 H HN 0.408 nan 8.280 nan 0.000 0.490 123 A N 0.245 123.014 122.820 -0.085 0.000 1.865 123 A HA -0.202 4.124 4.320 0.010 0.000 0.217 123 A C 2.647 180.235 177.584 0.007 0.000 1.191 123 A CA 1.987 53.972 52.037 -0.087 0.000 0.623 123 A CB -0.997 17.942 19.000 -0.101 0.000 0.826 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 S N -0.139 115.571 115.700 0.016 0.000 2.359 124 S HA -0.125 4.351 4.470 0.010 0.000 0.224 124 S C 1.852 176.524 174.600 0.119 0.000 1.035 124 S CA 1.513 59.742 58.200 0.049 0.000 1.018 124 S CB -0.538 62.675 63.200 0.021 0.000 0.876 124 S HN 0.480 nan 8.310 nan 0.000 0.448 125 L N 1.050 122.360 121.223 0.145 0.000 2.079 125 L HA -0.211 4.135 4.340 0.010 0.000 0.210 125 L C 2.362 179.398 176.870 0.277 0.000 1.081 125 L CA 1.509 56.497 54.840 0.247 0.000 0.752 125 L CB -0.596 41.633 42.059 0.284 0.000 0.896 125 L HN 0.315 nan 8.230 nan 0.000 0.433 126 D N 0.166 120.700 120.400 0.222 0.000 2.084 126 D HA -0.199 4.447 4.640 0.010 0.000 0.194 126 D C 2.164 178.536 176.300 0.119 0.000 0.990 126 D CA 1.422 55.530 54.000 0.180 0.000 0.826 126 D CB 0.136 41.021 40.800 0.142 0.000 0.971 126 D HN 0.069 nan 8.370 nan 0.000 0.453 127 K N -0.915 119.545 120.400 0.100 0.000 2.152 127 K HA -0.131 4.195 4.320 0.010 0.000 0.206 127 K C 1.987 178.641 176.600 0.091 0.000 1.048 127 K CA 0.838 57.167 56.287 0.070 0.000 0.933 127 K CB -0.293 32.242 32.500 0.058 0.000 0.721 127 K HN 0.196 nan 8.250 nan 0.000 0.447 128 F N 1.500 121.450 119.950 -0.000 0.000 2.075 128 F HA -0.154 4.379 4.527 0.009 0.000 0.297 128 F C 1.607 177.385 175.800 -0.037 0.000 1.113 128 F CA 1.419 59.406 58.000 -0.022 0.000 1.218 128 F CB -0.282 38.706 39.000 -0.020 0.000 0.984 128 F HN -0.137 nan 8.300 nan 0.000 0.472 129 L N -0.060 121.050 121.223 -0.188 0.000 2.217 129 L HA -0.066 4.280 4.340 0.010 0.000 0.211 129 L C 2.694 179.432 176.870 -0.220 0.000 1.107 129 L CA 0.892 55.552 54.840 -0.300 0.000 0.783 129 L CB -1.072 40.959 42.059 -0.047 0.000 0.919 129 L HN 0.256 nan 8.230 nan 0.000 0.442 130 A N -0.153 122.592 122.820 -0.124 0.000 1.898 130 A HA -0.171 4.155 4.320 0.010 0.000 0.216 130 A C 2.497 179.977 177.584 -0.173 0.000 1.181 130 A CA 1.981 53.953 52.037 -0.109 0.000 0.620 130 A CB -0.548 18.421 19.000 -0.052 0.000 0.819 130 A HN 0.433 nan 8.150 nan 0.000 0.442 131 S N -0.074 115.509 115.700 -0.194 0.000 2.383 131 S HA -0.090 4.385 4.470 0.010 0.000 0.227 131 S C 1.727 176.154 174.600 -0.289 0.000 1.026 131 S CA 1.255 59.333 58.200 -0.203 0.000 0.981 131 S CB -0.586 62.526 63.200 -0.146 0.000 0.818 131 S HN 0.291 nan 8.310 nan 0.000 0.472 132 V N 2.107 121.768 119.914 -0.422 0.000 2.515 132 V HA -0.121 4.005 4.120 0.010 0.000 0.250 132 V C 2.455 178.318 176.094 -0.386 0.000 1.058 132 V CA 1.761 63.801 62.300 -0.432 0.000 1.064 132 V CB -0.931 30.555 31.823 -0.561 0.000 0.675 132 V HN 0.457 nan 8.190 nan 0.000 0.461 133 S N -0.387 115.096 115.700 -0.361 0.000 2.402 133 S HA -0.163 4.313 4.470 0.010 0.000 0.229 133 S C 2.084 176.360 174.600 -0.539 0.000 1.021 133 S CA 1.752 59.658 58.200 -0.490 0.000 0.974 133 S CB -0.262 62.766 63.200 -0.287 0.000 0.800 133 S HN 0.680 nan 8.310 nan 0.000 0.484 134 T N 1.863 116.208 114.554 -0.348 0.000 2.770 134 T HA -0.007 4.349 4.350 0.010 0.000 0.263 134 T C 1.897 176.433 174.700 -0.274 0.000 1.039 134 T CA 1.007 62.940 62.100 -0.280 0.000 1.142 134 T CB -0.328 68.430 68.868 -0.183 0.000 0.868 134 T HN 0.180 nan 8.240 nan 0.000 0.435 135 V N 1.665 121.426 119.914 -0.254 0.000 2.720 135 V HA -0.012 4.114 4.120 0.010 0.000 0.256 135 V C 2.092 178.036 176.094 -0.251 0.000 1.082 135 V CA 1.186 63.360 62.300 -0.210 0.000 1.101 135 V CB -0.623 31.095 31.823 -0.175 0.000 0.693 135 V HN 0.468 nan 8.190 nan 0.000 0.479 136 L N 0.316 121.311 121.223 -0.380 0.000 2.591 136 L HA 0.059 4.405 4.340 0.010 0.000 0.228 136 L C 1.805 178.398 176.870 -0.462 0.000 1.133 136 L CA 1.309 55.889 54.840 -0.433 0.000 0.880 136 L CB -0.220 41.473 42.059 -0.610 0.000 1.033 136 L HN 0.589 nan 8.230 nan 0.000 0.450 137 T N -6.280 108.012 114.554 -0.438 0.000 3.144 137 T HA 0.022 4.378 4.350 0.010 0.000 0.290 137 T C 1.603 176.205 174.700 -0.163 0.000 0.966 137 T CA 0.388 62.267 62.100 -0.368 0.000 0.907 137 T CB 0.194 68.735 68.868 -0.544 0.000 1.152 137 T HN 0.178 nan 8.240 nan 0.000 0.532 138 S N 2.356 117.977 115.700 -0.132 0.000 2.402 138 S HA -0.009 4.467 4.470 0.010 0.000 0.229 138 S C 1.321 175.938 174.600 0.028 0.000 1.021 138 S CA 0.399 58.567 58.200 -0.052 0.000 0.974 138 S CB -0.628 62.531 63.200 -0.068 0.000 0.800 138 S HN 0.585 nan 8.310 nan 0.000 0.484 139 K N 0.302 120.718 120.400 0.026 0.000 3.041 139 K HA 0.225 4.551 4.320 0.010 0.000 0.243 139 K C 0.216 176.990 176.600 0.290 0.000 1.167 139 K CA -0.287 56.069 56.287 0.115 0.000 1.235 139 K CB -0.086 32.393 32.500 -0.035 0.000 1.205 139 K HN 0.282 nan 8.250 nan 0.000 0.448 140 Y N 2.240 122.585 120.300 0.075 0.000 2.286 140 Y HA -0.079 4.476 4.550 0.008 0.000 0.293 140 Y C 0.627 176.586 175.900 0.098 0.000 1.124 140 Y CA 0.626 58.782 58.100 0.094 0.000 1.178 140 Y CB 0.358 38.845 38.460 0.045 0.000 1.010 140 Y HN 0.204 nan 8.280 nan 0.000 0.536 141 R N 0.000 120.567 120.500 0.112 0.000 2.786 141 R HA 0.000 4.346 4.340 0.010 0.000 0.208 141 R CA 0.000 56.101 56.100 0.001 0.000 0.921 141 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535