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 1yeo_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 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 4.141 125.378 121.223 0.024 0.000 2.410 2 L HA 0.493 4.839 4.340 0.010 0.000 0.273 2 L C 0.894 177.778 176.870 0.023 0.000 1.144 2 L CA 0.304 55.167 54.840 0.038 0.000 0.863 2 L CB 1.380 43.480 42.059 0.068 0.000 1.140 2 L HN 0.859 nan 8.230 nan 0.000 0.463 3 S N 2.911 118.622 115.700 0.018 0.000 2.646 3 S HA 0.421 4.897 4.470 0.010 0.000 0.276 3 S C -1.929 172.676 174.600 0.008 0.000 1.222 3 S CA -1.343 56.863 58.200 0.010 0.000 1.014 3 S CB 1.680 64.883 63.200 0.005 0.000 0.991 3 S HN 0.361 nan 8.310 nan 0.000 0.533 4 P HA -0.013 nan 4.420 nan 0.000 0.218 4 P C 1.421 178.720 177.300 -0.003 0.000 1.148 4 P CA 1.768 64.868 63.100 0.000 0.000 0.822 4 P CB -0.176 31.523 31.700 -0.001 0.000 0.784 5 A N -0.389 122.430 122.820 -0.002 0.000 1.969 5 A HA -0.183 4.143 4.320 0.010 0.000 0.218 5 A C 1.969 179.549 177.584 -0.006 0.000 1.169 5 A CA 1.714 53.748 52.037 -0.005 0.000 0.635 5 A CB -1.182 17.815 19.000 -0.005 0.000 0.810 5 A HN 0.079 nan 8.150 nan 0.000 0.445 6 D N 0.210 120.610 120.400 -0.000 0.000 2.084 6 D HA -0.131 4.515 4.640 0.010 0.000 0.194 6 D C 1.871 178.163 176.300 -0.013 0.000 0.990 6 D CA 1.370 55.372 54.000 0.004 0.000 0.826 6 D CB -0.317 40.498 40.800 0.025 0.000 0.971 6 D HN 0.456 nan 8.370 nan 0.000 0.453 7 K N 0.162 120.555 120.400 -0.011 0.000 2.074 7 K HA -0.120 4.206 4.320 0.010 0.000 0.209 7 K C 2.167 178.740 176.600 -0.045 0.000 1.048 7 K CA 1.343 57.610 56.287 -0.032 0.000 0.926 7 K CB -0.302 32.190 32.500 -0.014 0.000 0.713 7 K HN 0.103 nan 8.250 nan 0.000 0.444 8 T N 1.413 115.952 114.554 -0.025 0.000 2.737 8 T HA -0.073 4.282 4.350 0.010 0.000 0.265 8 T C 1.586 176.275 174.700 -0.019 0.000 1.038 8 T CA 1.213 63.301 62.100 -0.019 0.000 1.144 8 T CB -0.225 68.637 68.868 -0.011 0.000 0.866 8 T HN 0.205 nan 8.240 nan 0.000 0.434 9 N N 1.078 119.767 118.700 -0.019 0.000 2.104 9 N HA -0.067 4.679 4.740 0.010 0.000 0.190 9 N C 1.975 177.475 175.510 -0.016 0.000 1.024 9 N CA 0.741 53.785 53.050 -0.011 0.000 0.853 9 N CB -0.818 37.662 38.487 -0.011 0.000 1.008 9 N HN 0.192 nan 8.380 nan 0.000 0.424 10 V N 1.680 121.553 119.914 -0.067 0.000 2.295 10 V HA -0.208 3.917 4.120 0.010 0.000 0.246 10 V C 2.232 178.285 176.094 -0.069 0.000 1.049 10 V CA 1.511 63.724 62.300 -0.144 0.000 1.024 10 V CB -0.368 31.211 31.823 -0.407 0.000 0.648 10 V HN 0.307 nan 8.190 nan 0.000 0.447 11 K N 0.075 120.438 120.400 -0.060 0.000 2.063 11 K HA -0.180 4.146 4.320 0.010 0.000 0.208 11 K C 2.278 178.913 176.600 0.058 0.000 1.048 11 K CA 1.627 57.917 56.287 0.005 0.000 0.928 11 K CB -0.414 32.080 32.500 -0.009 0.000 0.713 11 K HN 0.491 nan 8.250 nan 0.000 0.442 12 A N 1.300 124.142 122.820 0.038 0.000 1.898 12 A HA -0.054 4.272 4.320 0.010 0.000 0.216 12 A C 2.352 179.977 177.584 0.067 0.000 1.181 12 A CA 1.656 53.719 52.037 0.043 0.000 0.620 12 A CB -0.634 18.382 19.000 0.027 0.000 0.819 12 A HN 0.330 nan 8.150 nan 0.000 0.442 13 A N -1.401 121.474 122.820 0.091 0.000 1.877 13 A HA -0.202 4.124 4.320 0.010 0.000 0.216 13 A C 2.169 179.848 177.584 0.158 0.000 1.186 13 A CA 1.364 53.479 52.037 0.129 0.000 0.620 13 A CB -0.957 18.140 19.000 0.161 0.000 0.822 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 0.588 121.882 121.300 -0.010 0.000 2.402 14 W HA -0.110 4.557 4.660 0.011 0.000 0.286 14 W C 2.133 178.654 176.519 0.003 0.000 1.221 14 W CA 1.216 58.560 57.345 -0.002 0.000 1.257 14 W CB -0.254 29.174 29.460 -0.053 0.000 1.120 14 W HN 0.425 nan 8.180 nan 0.000 0.551 15 G N 0.647 109.498 108.800 0.086 0.000 2.432 15 G HA2 -0.258 3.708 3.960 0.010 0.000 0.219 15 G HA3 -0.258 3.708 3.960 0.010 0.000 0.219 15 G C 1.593 176.451 174.900 -0.070 0.000 1.135 15 G CA 0.625 45.729 45.100 0.007 0.000 0.767 15 G HN 0.106 nan 8.290 nan 0.000 0.550 16 K N 0.258 120.624 120.400 -0.057 0.000 2.116 16 K HA 0.077 4.403 4.320 0.010 0.000 0.203 16 K C 2.582 179.110 176.600 -0.120 0.000 1.052 16 K CA 0.427 56.681 56.287 -0.056 0.000 0.952 16 K CB -0.538 31.967 32.500 0.008 0.000 0.729 16 K HN 0.247 nan 8.250 nan 0.000 0.446 17 V N 1.274 121.053 119.914 -0.225 0.000 2.282 17 V HA -0.266 3.860 4.120 0.010 0.000 0.249 17 V C 1.842 177.684 176.094 -0.419 0.000 1.057 17 V CA 1.954 64.044 62.300 -0.350 0.000 1.032 17 V CB -1.369 29.934 31.823 -0.867 0.000 0.645 17 V HN 0.617 nan 8.190 nan 0.000 0.447 18 G N -0.011 108.549 108.800 -0.401 0.000 2.632 18 G HA2 -0.351 3.614 3.960 0.010 0.000 0.322 18 G HA3 -0.351 3.614 3.960 0.010 0.000 0.322 18 G C 1.143 175.826 174.900 -0.362 0.000 1.326 18 G CA 0.925 45.832 45.100 -0.321 0.000 0.986 18 G HN 1.238 nan 8.290 nan 0.000 0.541 19 A N -1.495 121.103 122.820 -0.369 0.000 2.186 19 A HA -0.043 4.283 4.320 0.010 0.000 0.219 19 A C 1.905 179.275 177.584 -0.358 0.000 1.159 19 A CA 2.344 54.185 52.037 -0.326 0.000 0.680 19 A CB -0.608 18.215 19.000 -0.296 0.000 0.787 19 A HN 0.739 nan 8.150 nan 0.000 0.467 20 H N -0.634 118.176 119.070 -0.433 0.000 2.502 20 H HA 0.183 4.745 4.556 0.010 0.000 0.283 20 H C 2.449 177.301 175.328 -0.794 0.000 1.015 20 H CA 0.598 56.222 56.048 -0.707 0.000 1.298 20 H CB -0.680 28.384 29.762 -1.163 0.000 1.411 20 H HN 0.523 nan 8.280 nan 0.000 0.556 21 A N 1.147 123.667 122.820 -0.501 0.000 1.923 21 A HA -0.296 4.029 4.320 0.010 0.000 0.222 21 A C 2.838 180.353 177.584 -0.116 0.000 1.258 21 A CA 2.391 54.240 52.037 -0.314 0.000 0.670 21 A CB -1.428 17.477 19.000 -0.159 0.000 0.834 21 A HN 0.500 nan 8.150 nan 0.000 0.470 22 G N -0.982 107.763 108.800 -0.091 0.000 2.459 22 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 22 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 22 G C 1.389 176.277 174.900 -0.020 0.000 1.183 22 G CA 1.147 46.232 45.100 -0.024 0.000 0.776 22 G HN 0.702 nan 8.290 nan 0.000 0.552 23 E N -0.497 119.658 120.200 -0.074 0.000 2.110 23 E HA -0.138 4.218 4.350 0.010 0.000 0.193 23 E C 2.288 178.924 176.600 0.061 0.000 0.988 23 E CA 0.986 57.368 56.400 -0.030 0.000 0.804 23 E CB -0.190 29.461 29.700 -0.081 0.000 0.745 23 E HN 0.509 nan 8.360 nan 0.000 0.458 24 Y N 0.264 120.477 120.300 -0.144 0.000 2.263 24 Y HA -0.008 4.547 4.550 0.010 0.000 0.292 24 Y C 2.557 178.414 175.900 -0.072 0.000 1.130 24 Y CA 0.993 58.982 58.100 -0.185 0.000 1.179 24 Y CB -1.159 37.172 38.460 -0.216 0.000 0.998 24 Y HN 0.075 nan 8.280 nan 0.000 0.532 25 G N -0.394 108.489 108.800 0.138 0.000 2.418 25 G HA2 -0.188 3.777 3.960 0.010 0.000 0.217 25 G HA3 -0.188 3.777 3.960 0.010 0.000 0.217 25 G C 1.940 176.867 174.900 0.045 0.000 1.158 25 G CA 1.153 46.310 45.100 0.094 0.000 0.771 25 G HN 0.443 nan 8.290 nan 0.000 0.545 26 A N 0.498 123.351 122.820 0.054 0.000 1.897 26 A HA 0.050 4.376 4.320 0.010 0.000 0.215 26 A C 2.123 179.736 177.584 0.048 0.000 1.181 26 A CA 1.874 53.948 52.037 0.061 0.000 0.620 26 A CB -0.425 18.621 19.000 0.076 0.000 0.821 26 A HN 0.447 nan 8.150 nan 0.000 0.443 27 E N -0.037 120.190 120.200 0.045 0.000 2.085 27 E HA -0.170 4.186 4.350 0.010 0.000 0.194 27 E C 2.157 178.742 176.600 -0.024 0.000 0.994 27 E CA 1.084 57.499 56.400 0.024 0.000 0.801 27 E CB -0.240 29.473 29.700 0.021 0.000 0.743 27 E HN 0.543 nan 8.360 nan 0.000 0.453 28 A N 0.920 123.719 122.820 -0.034 0.000 1.902 28 A HA -0.169 4.157 4.320 0.010 0.000 0.217 28 A C 2.192 179.689 177.584 -0.144 0.000 1.181 28 A CA 1.228 53.224 52.037 -0.067 0.000 0.623 28 A CB -0.655 18.327 19.000 -0.031 0.000 0.818 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 L N -0.874 120.238 121.223 -0.185 0.000 2.046 29 L HA -0.199 4.147 4.340 0.010 0.000 0.208 29 L C 2.657 179.259 176.870 -0.446 0.000 1.077 29 L CA 1.833 56.398 54.840 -0.458 0.000 0.747 29 L CB -0.516 41.349 42.059 -0.323 0.000 0.896 29 L HN 0.646 nan 8.230 nan 0.000 0.432 30 E N 0.535 120.675 120.200 -0.101 0.000 2.077 30 E HA -0.238 4.118 4.350 0.010 0.000 0.193 30 E C 2.342 178.918 176.600 -0.040 0.000 0.989 30 E CA 1.081 57.499 56.400 0.031 0.000 0.800 30 E CB 0.072 29.801 29.700 0.047 0.000 0.746 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 R N -0.065 120.383 120.500 -0.086 0.000 2.081 31 R HA -0.115 4.231 4.340 0.010 0.000 0.235 31 R C 2.545 178.803 176.300 -0.070 0.000 1.131 31 R CA 1.797 57.850 56.100 -0.079 0.000 0.960 31 R CB -0.306 29.950 30.300 -0.073 0.000 0.856 31 R HN 0.360 nan 8.270 nan 0.000 0.436 32 M N -0.170 119.359 119.600 -0.118 0.000 2.132 32 M HA -0.140 4.346 4.480 0.010 0.000 0.263 32 M C 1.254 177.573 176.300 0.031 0.000 1.065 32 M CA 1.687 56.969 55.300 -0.031 0.000 1.122 32 M CB 0.028 32.489 32.600 -0.231 0.000 1.365 32 M HN 0.021 nan 8.290 nan 0.000 0.411 33 F N 0.637 120.596 119.950 0.015 0.000 2.146 33 F HA -0.130 4.402 4.527 0.009 0.000 0.298 33 F C 2.105 177.893 175.800 -0.020 0.000 1.096 33 F CA 1.206 59.203 58.000 -0.006 0.000 1.275 33 F CB -1.002 37.968 39.000 -0.051 0.000 1.008 33 F HN 0.140 nan 8.300 nan 0.000 0.480 34 L N -1.478 119.816 121.223 0.120 0.000 2.131 34 L HA -0.111 4.235 4.340 0.010 0.000 0.206 34 L C 2.332 179.153 176.870 -0.082 0.000 1.087 34 L CA 0.885 55.731 54.840 0.011 0.000 0.767 34 L CB -0.495 41.541 42.059 -0.038 0.000 0.917 34 L HN 0.005 nan 8.230 nan 0.000 0.441 35 S N -0.781 114.806 115.700 -0.189 0.000 2.414 35 S HA 0.059 4.535 4.470 0.010 0.000 0.227 35 S C 0.178 174.351 174.600 -0.712 0.000 1.022 35 S CA 0.702 58.589 58.200 -0.522 0.000 0.958 35 S CB 0.097 62.819 63.200 -0.795 0.000 0.797 35 S HN 0.168 nan 8.310 nan 0.000 0.493 36 F N 0.819 120.803 119.950 0.057 0.000 2.660 36 F HA 0.396 4.929 4.527 0.010 0.000 0.352 36 F C -2.329 173.532 175.800 0.102 0.000 1.257 36 F CA -2.554 55.484 58.000 0.063 0.000 1.200 36 F CB 1.135 40.164 39.000 0.048 0.000 1.473 36 F HN -0.068 nan 8.300 nan 0.000 0.561 37 P HA -0.166 nan 4.420 nan 0.000 0.219 37 P C 1.766 179.176 177.300 0.182 0.000 1.146 37 P CA 1.644 64.843 63.100 0.165 0.000 0.808 37 P CB -0.165 31.591 31.700 0.093 0.000 0.779 38 T N -3.567 111.099 114.554 0.187 0.000 2.977 38 T HA -0.135 4.221 4.350 0.010 0.000 0.271 38 T C 1.609 176.450 174.700 0.235 0.000 1.105 38 T CA 1.802 64.000 62.100 0.165 0.000 1.116 38 T CB -1.744 67.208 68.868 0.139 0.000 0.878 38 T HN 0.248 nan 8.240 nan 0.000 0.509 39 T N 0.280 115.022 114.554 0.312 0.000 2.962 39 T HA 0.035 4.390 4.350 0.010 0.000 0.270 39 T C 1.764 176.792 174.700 0.546 0.000 1.088 39 T CA 0.589 62.947 62.100 0.431 0.000 1.127 39 T CB -0.445 68.643 68.868 0.365 0.000 0.883 39 T HN 0.454 nan 8.240 nan 0.000 0.493 40 K N 1.459 122.081 120.400 0.370 0.000 2.360 40 K HA -0.071 4.255 4.320 0.010 0.000 0.201 40 K C 2.546 179.241 176.600 0.157 0.000 1.046 40 K CA 1.541 57.935 56.287 0.180 0.000 0.945 40 K CB -0.542 31.954 32.500 -0.006 0.000 0.750 40 K HN 0.700 nan 8.250 nan 0.000 0.464 41 T N -1.819 112.800 114.554 0.108 0.000 2.977 41 T HA -0.154 4.202 4.350 0.010 0.000 0.271 41 T C 1.486 176.060 174.700 -0.211 0.000 1.105 41 T CA 0.888 62.934 62.100 -0.089 0.000 1.116 41 T CB -0.310 68.427 68.868 -0.218 0.000 0.878 41 T HN 0.220 nan 8.240 nan 0.000 0.509 42 Y N -0.152 120.181 120.300 0.054 0.000 2.482 42 Y HA 0.424 4.980 4.550 0.010 0.000 0.270 42 Y C 0.461 176.121 175.900 -0.400 0.000 1.152 42 Y CA -0.756 57.248 58.100 -0.162 0.000 1.292 42 Y CB 0.136 38.441 38.460 -0.259 0.000 1.070 42 Y HN 0.227 nan 8.280 nan 0.000 0.528 43 F N 0.468 120.392 119.950 -0.044 0.000 2.831 43 F HA 0.337 4.870 4.527 0.010 0.000 0.355 43 F C -1.724 173.955 175.800 -0.202 0.000 1.341 43 F CA -2.307 55.495 58.000 -0.329 0.000 1.201 43 F CB 0.493 39.119 39.000 -0.624 0.000 1.058 43 F HN -0.100 nan 8.300 nan 0.000 0.514 44 P HA -0.185 nan 4.420 nan 0.000 0.223 44 P C 1.072 178.485 177.300 0.189 0.000 1.151 44 P CA 1.551 64.727 63.100 0.127 0.000 0.787 44 P CB -0.119 31.643 31.700 0.102 0.000 0.788 45 H N -2.948 116.186 119.070 0.108 0.000 2.533 45 H HA 0.224 4.785 4.556 0.010 0.000 0.271 45 H C -0.035 175.483 175.328 0.317 0.000 1.000 45 H CA -0.615 55.533 56.048 0.168 0.000 1.149 45 H CB -0.853 28.998 29.762 0.148 0.000 1.375 45 H HN 0.021 nan 8.280 nan 0.000 0.582 46 F N 1.917 121.720 119.950 -0.246 0.000 2.425 46 F HA 0.237 4.769 4.527 0.008 0.000 0.331 46 F C 0.507 176.232 175.800 -0.125 0.000 1.085 46 F CA -1.778 56.099 58.000 -0.206 0.000 1.028 46 F CB 1.423 40.286 39.000 -0.229 0.000 1.177 46 F HN -0.027 nan 8.300 nan 0.000 0.487 47 D N 3.237 123.623 120.400 -0.023 0.000 2.339 47 D HA 0.165 4.811 4.640 0.010 0.000 0.256 47 D C 0.212 176.500 176.300 -0.019 0.000 1.214 47 D CA 0.292 54.274 54.000 -0.031 0.000 0.877 47 D CB 0.632 41.394 40.800 -0.064 0.000 1.111 47 D HN 0.512 nan 8.370 nan 0.000 0.478 48 L N 2.813 124.014 121.223 -0.036 0.000 2.910 48 L HA 0.096 4.442 4.340 0.010 0.000 0.252 48 L C 1.007 177.870 176.870 -0.012 0.000 1.195 48 L CA -0.345 54.447 54.840 -0.079 0.000 1.003 48 L CB -0.015 41.893 42.059 -0.252 0.000 1.328 48 L HN 0.280 nan 8.230 nan 0.000 0.540 49 S N -1.715 113.994 115.700 0.014 0.000 2.580 49 S HA 0.032 4.508 4.470 0.010 0.000 0.266 49 S C 0.191 174.862 174.600 0.119 0.000 1.354 49 S CA -0.446 57.784 58.200 0.050 0.000 1.008 49 S CB 0.627 63.847 63.200 0.033 0.000 0.898 49 S HN 0.234 nan 8.310 nan 0.000 0.555 50 H N 0.539 119.616 119.070 0.012 0.000 2.897 50 H HA 0.332 4.893 4.556 0.009 0.000 0.347 50 H C 1.651 176.990 175.328 0.018 0.000 1.068 50 H CA 0.792 56.854 56.048 0.022 0.000 1.426 50 H CB -0.158 29.614 29.762 0.017 0.000 1.410 50 H HN 1.190 nan 8.280 nan 0.000 0.597 51 G N 3.476 112.413 108.800 0.227 0.000 2.187 51 G HA2 -0.304 3.662 3.960 0.010 0.000 0.261 51 G HA3 -0.304 3.662 3.960 0.010 0.000 0.261 51 G C 0.595 175.491 174.900 -0.006 0.000 1.000 51 G CA 0.807 45.880 45.100 -0.046 0.000 0.718 51 G HN 0.849 nan 8.290 nan 0.000 0.519 52 S N -0.639 115.085 115.700 0.041 0.000 2.584 52 S HA 0.588 5.064 4.470 0.010 0.000 0.270 52 S C 1.899 176.495 174.600 -0.007 0.000 1.346 52 S CA 0.649 58.852 58.200 0.004 0.000 1.018 52 S CB 0.922 64.124 63.200 0.004 0.000 0.899 52 S HN 1.530 nan 8.310 nan 0.000 0.542 53 A N 3.066 125.862 122.820 -0.040 0.000 1.929 53 A HA -0.049 4.277 4.320 0.010 0.000 0.216 53 A C 2.131 179.674 177.584 -0.070 0.000 1.176 53 A CA 1.352 53.363 52.037 -0.044 0.000 0.628 53 A CB -0.739 18.231 19.000 -0.051 0.000 0.816 53 A HN 0.931 nan 8.150 nan 0.000 0.444 54 Q N -0.430 119.267 119.800 -0.172 0.000 2.050 54 Q HA -0.119 4.227 4.340 0.010 0.000 0.202 54 Q C 2.171 178.106 176.000 -0.109 0.000 0.980 54 Q CA 1.686 57.282 55.803 -0.344 0.000 0.840 54 Q CB -0.369 27.825 28.738 -0.906 0.000 0.898 54 Q HN 0.482 nan 8.270 nan 0.000 0.424 55 V N 1.462 121.392 119.914 0.027 0.000 2.233 55 V HA -0.326 3.800 4.120 0.010 0.000 0.247 55 V C 2.323 178.537 176.094 0.200 0.000 1.050 55 V CA 2.060 64.508 62.300 0.248 0.000 1.010 55 V CB -0.643 31.320 31.823 0.232 0.000 0.637 55 V HN 0.358 nan 8.190 nan 0.000 0.444 56 K N 0.053 120.521 120.400 0.113 0.000 2.020 56 K HA -0.224 4.102 4.320 0.010 0.000 0.212 56 K C 2.156 178.811 176.600 0.092 0.000 1.050 56 K CA 2.061 58.399 56.287 0.085 0.000 0.929 56 K CB -0.761 31.767 32.500 0.047 0.000 0.714 56 K HN 0.523 nan 8.250 nan 0.000 0.443 57 G N -0.377 108.475 108.800 0.086 0.000 2.418 57 G HA2 -0.293 3.673 3.960 0.010 0.000 0.217 57 G HA3 -0.293 3.673 3.960 0.010 0.000 0.217 57 G C 1.374 176.379 174.900 0.175 0.000 1.158 57 G CA 1.280 46.439 45.100 0.097 0.000 0.771 57 G HN 0.463 nan 8.290 nan 0.000 0.545 58 H N 0.920 120.078 119.070 0.146 0.000 2.387 58 H HA 0.014 4.575 4.556 0.008 0.000 0.299 58 H C 2.671 178.115 175.328 0.193 0.000 1.090 58 H CA 1.620 57.816 56.048 0.245 0.000 1.332 58 H CB -0.594 29.441 29.762 0.455 0.000 1.386 58 H HN 0.222 nan 8.280 nan 0.000 0.516 59 G N 0.501 109.347 108.800 0.076 0.000 2.442 59 G HA2 -0.304 3.662 3.960 0.010 0.000 0.219 59 G HA3 -0.304 3.662 3.960 0.010 0.000 0.219 59 G C 1.744 176.648 174.900 0.007 0.000 1.141 59 G CA 0.760 45.865 45.100 0.009 0.000 0.763 59 G HN 0.396 nan 8.290 nan 0.000 0.554 60 K N 0.513 120.933 120.400 0.034 0.000 2.097 60 K HA -0.054 4.272 4.320 0.010 0.000 0.205 60 K C 2.479 179.103 176.600 0.041 0.000 1.050 60 K CA 1.006 57.318 56.287 0.041 0.000 0.938 60 K CB -0.159 32.369 32.500 0.046 0.000 0.718 60 K HN 0.230 nan 8.250 nan 0.000 0.442 61 K N 0.225 120.640 120.400 0.024 0.000 2.002 61 K HA -0.120 4.206 4.320 0.010 0.000 0.209 61 K C 2.082 178.683 176.600 0.002 0.000 1.048 61 K CA 1.513 57.818 56.287 0.031 0.000 0.930 61 K CB -0.191 32.352 32.500 0.071 0.000 0.714 61 K HN -0.022 nan 8.250 nan 0.000 0.438 62 V N 1.411 121.274 119.914 -0.084 0.000 2.343 62 V HA -0.239 3.887 4.120 0.010 0.000 0.247 62 V C 2.370 178.497 176.094 0.055 0.000 1.051 62 V CA 1.998 64.276 62.300 -0.036 0.000 1.036 62 V CB -0.649 31.122 31.823 -0.087 0.000 0.654 62 V HN 0.368 nan 8.190 nan 0.000 0.451 63 A N -0.217 122.663 122.820 0.100 0.000 1.930 63 A HA -0.225 4.100 4.320 0.010 0.000 0.217 63 A C 1.963 179.690 177.584 0.238 0.000 1.175 63 A CA 1.903 54.079 52.037 0.232 0.000 0.627 63 A CB -0.528 18.597 19.000 0.208 0.000 0.815 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N 0.109 120.595 120.400 0.142 0.000 2.144 64 D HA -0.002 4.644 4.640 0.010 0.000 0.200 64 D C 2.176 178.527 176.300 0.086 0.000 0.978 64 D CA 1.370 55.444 54.000 0.123 0.000 0.833 64 D CB -0.382 40.469 40.800 0.085 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.470 65 A N 0.535 123.390 122.820 0.058 0.000 1.969 65 A HA -0.085 4.241 4.320 0.010 0.000 0.218 65 A C 2.333 179.911 177.584 -0.010 0.000 1.169 65 A CA 0.760 52.808 52.037 0.018 0.000 0.635 65 A CB -0.606 18.403 19.000 0.015 0.000 0.810 65 A HN 0.191 nan 8.150 nan 0.000 0.445 66 L N -1.109 120.108 121.223 -0.011 0.000 2.072 66 L HA -0.127 4.219 4.340 0.010 0.000 0.205 66 L C 2.773 179.514 176.870 -0.216 0.000 1.079 66 L CA 1.641 56.401 54.840 -0.133 0.000 0.752 66 L CB -0.964 40.949 42.059 -0.243 0.000 0.906 66 L HN 0.302 nan 8.230 nan 0.000 0.436 67 T N -0.292 114.258 114.554 -0.007 0.000 2.699 67 T HA -0.231 4.125 4.350 0.010 0.000 0.268 67 T C 1.709 176.440 174.700 0.053 0.000 1.036 67 T CA 1.994 64.162 62.100 0.114 0.000 1.147 67 T CB -0.341 68.725 68.868 0.329 0.000 0.862 67 T HN 0.283 nan 8.240 nan 0.000 0.446 68 N N 1.129 119.853 118.700 0.040 0.000 2.244 68 N HA 0.024 4.770 4.740 0.010 0.000 0.183 68 N C 1.794 177.318 175.510 0.023 0.000 1.016 68 N CA 1.261 54.321 53.050 0.016 0.000 0.866 68 N CB -0.360 38.085 38.487 -0.071 0.000 0.980 68 N HN 0.368 nan 8.380 nan 0.000 0.430 69 A N -0.222 122.606 122.820 0.015 0.000 1.929 69 A HA 0.013 4.339 4.320 0.010 0.000 0.216 69 A C 2.385 180.068 177.584 0.165 0.000 1.176 69 A CA 1.183 53.271 52.037 0.084 0.000 0.628 69 A CB -0.725 18.321 19.000 0.077 0.000 0.816 69 A HN 0.156 nan 8.150 nan 0.000 0.444 70 V N -0.026 119.908 119.914 0.033 0.000 2.295 70 V HA -0.257 3.869 4.120 0.010 0.000 0.246 70 V C 3.071 179.172 176.094 0.011 0.000 1.049 70 V CA 1.968 64.195 62.300 -0.121 0.000 1.024 70 V CB -1.138 30.500 31.823 -0.309 0.000 0.648 70 V HN 0.599 nan 8.190 nan 0.000 0.447 71 A N -0.799 122.082 122.820 0.101 0.000 1.978 71 A HA -0.218 4.108 4.320 0.010 0.000 0.220 71 A C 1.536 179.169 177.584 0.082 0.000 1.170 71 A CA 1.873 53.989 52.037 0.132 0.000 0.636 71 A CB -0.578 18.564 19.000 0.236 0.000 0.810 71 A HN 0.748 nan 8.150 nan 0.000 0.448 72 H N -1.809 117.270 119.070 0.016 0.000 2.507 72 H HA 0.332 4.894 4.556 0.009 0.000 0.281 72 H C 1.144 176.492 175.328 0.033 0.000 1.160 72 H CA -0.020 56.040 56.048 0.020 0.000 0.981 72 H CB 0.109 29.882 29.762 0.018 0.000 1.665 72 H HN 0.122 nan 8.280 nan 0.000 0.554 73 V N 0.190 120.178 119.914 0.124 0.000 2.380 73 V HA -0.252 3.874 4.120 0.010 0.000 0.251 73 V C 1.384 177.532 176.094 0.090 0.000 1.063 73 V CA 2.220 64.596 62.300 0.127 0.000 1.055 73 V CB 0.109 31.977 31.823 0.076 0.000 0.657 73 V HN 0.503 nan 8.190 nan 0.000 0.455 74 D N -0.615 119.816 120.400 0.052 0.000 2.348 74 D HA -0.037 4.609 4.640 0.010 0.000 0.216 74 D C 0.806 177.130 176.300 0.039 0.000 0.970 74 D CA 1.130 55.150 54.000 0.034 0.000 0.889 74 D CB 0.054 40.859 40.800 0.009 0.000 0.912 74 D HN 0.564 nan 8.370 nan 0.000 0.524 75 D N -0.781 119.658 120.400 0.066 0.000 2.837 75 D HA 0.144 4.790 4.640 0.010 0.000 0.340 75 D C 1.608 177.951 176.300 0.072 0.000 1.451 75 D CA -0.095 53.945 54.000 0.066 0.000 0.798 75 D CB 0.197 41.047 40.800 0.083 0.000 1.169 75 D HN -0.146 nan 8.370 nan 0.000 0.449 76 M N 0.056 119.687 119.600 0.052 0.000 2.082 76 M HA -0.086 4.400 4.480 0.010 0.000 0.258 76 M C -0.743 175.550 176.300 -0.012 0.000 1.069 76 M CA 1.792 57.103 55.300 0.019 0.000 1.102 76 M CB -1.564 31.027 32.600 -0.015 0.000 1.336 76 M HN 0.073 nan 8.290 nan 0.000 0.404 77 P HA -0.125 nan 4.420 nan 0.000 0.215 77 P C 0.817 178.111 177.300 -0.009 0.000 1.157 77 P CA 1.508 64.594 63.100 -0.022 0.000 0.874 77 P CB -0.197 31.493 31.700 -0.016 0.000 0.790 78 N N -0.811 117.894 118.700 0.008 0.000 2.058 78 N HA -0.111 4.634 4.740 0.010 0.000 0.191 78 N C 1.773 177.284 175.510 0.003 0.000 1.037 78 N CA 1.600 54.659 53.050 0.016 0.000 0.848 78 N CB -0.910 37.598 38.487 0.035 0.000 1.021 78 N HN -0.014 nan 8.380 nan 0.000 0.422 79 A N 0.158 122.976 122.820 -0.004 0.000 1.933 79 A HA -0.009 4.317 4.320 0.010 0.000 0.218 79 A C 1.675 179.211 177.584 -0.081 0.000 1.175 79 A CA 1.008 52.998 52.037 -0.079 0.000 0.628 79 A CB -0.458 18.443 19.000 -0.166 0.000 0.814 79 A HN 0.268 nan 8.150 nan 0.000 0.444 80 L N 0.343 121.532 121.223 -0.057 0.000 2.653 80 L HA 0.043 4.389 4.340 0.010 0.000 0.231 80 L C 2.361 179.213 176.870 -0.029 0.000 1.153 80 L CA 0.588 55.395 54.840 -0.055 0.000 0.933 80 L CB -0.075 41.936 42.059 -0.081 0.000 1.175 80 L HN 0.548 nan 8.230 nan 0.000 0.473 81 S N 0.903 116.594 115.700 -0.014 0.000 2.368 81 S HA -0.216 4.260 4.470 0.010 0.000 0.225 81 S C 2.170 176.788 174.600 0.029 0.000 1.030 81 S CA 1.250 59.453 58.200 0.006 0.000 0.999 81 S CB 0.019 63.226 63.200 0.012 0.000 0.844 81 S HN 0.413 nan 8.310 nan 0.000 0.459 82 A N 1.576 124.415 122.820 0.031 0.000 1.930 82 A HA 0.182 4.508 4.320 0.010 0.000 0.217 82 A C 2.327 179.962 177.584 0.085 0.000 1.175 82 A CA 1.402 53.472 52.037 0.054 0.000 0.627 82 A CB -0.777 18.251 19.000 0.046 0.000 0.815 82 A HN 0.594 nan 8.150 nan 0.000 0.443 83 L N 0.394 121.665 121.223 0.080 0.000 2.217 83 L HA -0.127 4.219 4.340 0.010 0.000 0.211 83 L C 2.952 179.925 176.870 0.172 0.000 1.107 83 L CA 1.284 56.217 54.840 0.154 0.000 0.783 83 L CB -0.427 41.678 42.059 0.077 0.000 0.919 83 L HN 0.601 nan 8.230 nan 0.000 0.442 84 S N -0.658 115.076 115.700 0.056 0.000 2.368 84 S HA -0.184 4.292 4.470 0.010 0.000 0.224 84 S C 1.566 176.201 174.600 0.059 0.000 1.029 84 S CA 1.318 59.528 58.200 0.017 0.000 0.988 84 S CB -0.359 62.821 63.200 -0.033 0.000 0.838 84 S HN 0.324 nan 8.310 nan 0.000 0.462 85 D N 1.432 121.894 120.400 0.103 0.000 2.144 85 D HA 0.015 4.661 4.640 0.010 0.000 0.200 85 D C 1.860 178.251 176.300 0.151 0.000 0.978 85 D CA 0.844 54.947 54.000 0.171 0.000 0.833 85 D CB -0.522 40.386 40.800 0.180 0.000 0.961 85 D HN 0.373 nan 8.370 nan 0.000 0.470 86 L N 0.159 121.468 121.223 0.142 0.000 2.017 86 L HA -0.156 4.190 4.340 0.010 0.000 0.208 86 L C 1.839 178.736 176.870 0.044 0.000 1.073 86 L CA 1.989 56.886 54.840 0.095 0.000 0.745 86 L CB -0.614 41.502 42.059 0.095 0.000 0.894 86 L HN 0.043 nan 8.230 nan 0.000 0.432 87 H N -0.835 118.271 119.070 0.061 0.000 2.363 87 H HA 0.148 4.708 4.556 0.007 0.000 0.301 87 H C 2.081 177.455 175.328 0.077 0.000 1.074 87 H CA 1.440 57.541 56.048 0.088 0.000 1.354 87 H CB -0.264 29.602 29.762 0.173 0.000 1.397 87 H HN 0.485 nan 8.280 nan 0.000 0.516 88 A N -0.357 122.518 122.820 0.092 0.000 1.984 88 A HA -0.050 4.276 4.320 0.010 0.000 0.214 88 A C 1.417 178.906 177.584 -0.160 0.000 1.173 88 A CA 1.086 53.097 52.037 -0.043 0.000 0.673 88 A CB 0.040 18.858 19.000 -0.305 0.000 0.830 88 A HN 0.396 nan 8.150 nan 0.000 0.453 89 H N -1.532 117.597 119.070 0.097 0.000 2.594 89 H HA 0.168 4.729 4.556 0.009 0.000 0.274 89 H C 1.828 177.177 175.328 0.034 0.000 0.982 89 H CA 1.280 57.355 56.048 0.045 0.000 1.228 89 H CB 0.209 29.986 29.762 0.026 0.000 1.447 89 H HN 0.544 nan 8.280 nan 0.000 0.485 90 K N 1.011 121.495 120.400 0.141 0.000 2.056 90 K HA 0.085 4.411 4.320 0.010 0.000 0.205 90 K C 1.952 178.577 176.600 0.042 0.000 1.035 90 K CA 0.338 56.666 56.287 0.069 0.000 0.955 90 K CB 0.159 32.683 32.500 0.041 0.000 0.769 90 K HN 0.005 nan 8.250 nan 0.000 0.447 91 L N 0.533 121.764 121.223 0.014 0.000 2.109 91 L HA 0.046 4.392 4.340 0.010 0.000 0.207 91 L C 0.308 177.255 176.870 0.127 0.000 1.086 91 L CA 0.497 55.340 54.840 0.006 0.000 0.760 91 L CB -0.240 41.740 42.059 -0.131 0.000 0.910 91 L HN 0.252 nan 8.230 nan 0.000 0.437 92 R N -0.436 120.174 120.500 0.183 0.000 3.209 92 R HA -0.121 4.225 4.340 0.010 0.000 0.252 92 R C -0.890 175.677 176.300 0.445 0.000 0.958 92 R CA 0.019 56.347 56.100 0.381 0.000 0.651 92 R CB -2.197 28.275 30.300 0.287 0.000 1.142 92 R HN 0.017 nan 8.270 nan 0.000 0.441 93 V N 1.241 121.252 119.914 0.162 0.000 2.455 93 V HA 0.037 4.163 4.120 0.010 0.000 0.273 93 V C 1.102 177.012 176.094 -0.307 0.000 1.045 93 V CA -0.334 61.857 62.300 -0.183 0.000 0.976 93 V CB 1.242 32.874 31.823 -0.319 0.000 0.993 93 V HN 0.318 nan 8.190 nan 0.000 0.475 94 D N 7.185 127.443 120.400 -0.235 0.000 2.458 94 D HA 0.042 4.688 4.640 0.010 0.000 0.243 94 D C -1.518 174.629 176.300 -0.255 0.000 1.146 94 D CA -1.232 52.513 54.000 -0.424 0.000 0.877 94 D CB 1.929 42.709 40.800 -0.034 0.000 1.176 94 D HN 0.249 nan 8.370 nan 0.000 0.461 95 P HA -0.174 nan 4.420 nan 0.000 0.218 95 P C 1.586 178.919 177.300 0.056 0.000 1.146 95 P CA 0.555 63.625 63.100 -0.050 0.000 0.820 95 P CB 0.255 31.860 31.700 -0.159 0.000 0.778 96 V N -0.360 119.543 119.914 -0.019 0.000 2.392 96 V HA -0.290 3.836 4.120 0.010 0.000 0.249 96 V C 1.794 177.855 176.094 -0.055 0.000 1.059 96 V CA 2.230 64.511 62.300 -0.031 0.000 1.051 96 V CB -1.543 30.261 31.823 -0.032 0.000 0.658 96 V HN 0.202 nan 8.190 nan 0.000 0.455 97 N N -0.369 118.285 118.700 -0.076 0.000 2.309 97 N HA -0.085 4.661 4.740 0.010 0.000 0.182 97 N C 1.566 176.917 175.510 -0.265 0.000 1.018 97 N CA 1.042 53.976 53.050 -0.193 0.000 0.876 97 N CB -0.290 38.023 38.487 -0.290 0.000 0.972 97 N HN 0.441 nan 8.380 nan 0.000 0.434 98 F N 1.301 121.160 119.950 -0.153 0.000 2.171 98 F HA -0.057 4.475 4.527 0.009 0.000 0.300 98 F C 2.059 177.791 175.800 -0.114 0.000 1.090 98 F CA 1.042 58.962 58.000 -0.134 0.000 1.293 98 F CB -0.092 38.817 39.000 -0.152 0.000 1.013 98 F HN -0.071 nan 8.300 nan 0.000 0.486 99 K N 0.171 120.590 120.400 0.032 0.000 2.148 99 K HA -0.094 4.232 4.320 0.010 0.000 0.204 99 K C 1.919 178.470 176.600 -0.082 0.000 1.050 99 K CA 1.018 57.292 56.287 -0.022 0.000 0.942 99 K CB -0.257 32.209 32.500 -0.056 0.000 0.724 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.198 121.304 121.223 -0.194 0.000 2.109 100 L HA -0.120 4.226 4.340 0.010 0.000 0.207 100 L C 2.273 179.099 176.870 -0.074 0.000 1.086 100 L CA 0.440 55.086 54.840 -0.325 0.000 0.760 100 L CB -0.360 41.355 42.059 -0.574 0.000 0.910 100 L HN 0.143 nan 8.230 nan 0.000 0.437 101 L N -0.602 120.569 121.223 -0.087 0.000 2.072 101 L HA -0.078 4.268 4.340 0.010 0.000 0.205 101 L C 2.597 179.472 176.870 0.008 0.000 1.079 101 L CA 1.532 56.336 54.840 -0.059 0.000 0.752 101 L CB -0.394 41.584 42.059 -0.135 0.000 0.906 101 L HN 0.046 nan 8.230 nan 0.000 0.436 102 S N -1.034 114.685 115.700 0.032 0.000 2.365 102 S HA -0.326 4.150 4.470 0.010 0.000 0.225 102 S C 1.961 176.631 174.600 0.118 0.000 1.039 102 S CA 1.734 59.978 58.200 0.073 0.000 1.033 102 S CB -0.694 62.551 63.200 0.074 0.000 0.887 102 S HN 0.783 nan 8.310 nan 0.000 0.447 103 H N 0.364 119.460 119.070 0.044 0.000 2.321 103 H HA -0.077 4.485 4.556 0.009 0.000 0.300 103 H C 2.128 177.502 175.328 0.077 0.000 1.087 103 H CA 1.919 58.015 56.048 0.080 0.000 1.319 103 H CB -0.684 29.128 29.762 0.084 0.000 1.379 103 H HN 0.377 nan 8.280 nan 0.000 0.501 104 C N 0.053 119.375 119.300 0.037 0.000 2.422 104 C HA -0.058 4.408 4.460 0.010 0.000 0.279 104 C C 2.731 177.666 174.990 -0.092 0.000 1.305 104 C CA 0.560 59.545 59.018 -0.055 0.000 1.757 104 C CB -1.112 26.648 27.740 0.034 0.000 1.962 104 C HN 0.571 nan 8.230 nan 0.000 0.499 105 L N 0.388 121.594 121.223 -0.028 0.000 2.072 105 L HA 0.002 4.348 4.340 0.010 0.000 0.205 105 L C 2.314 179.176 176.870 -0.013 0.000 1.079 105 L CA 1.606 56.454 54.840 0.012 0.000 0.752 105 L CB -1.122 40.988 42.059 0.084 0.000 0.906 105 L HN 0.303 nan 8.230 nan 0.000 0.436 106 L N -1.861 119.355 121.223 -0.013 0.000 2.012 106 L HA -0.242 4.104 4.340 0.010 0.000 0.210 106 L C 2.458 179.161 176.870 -0.277 0.000 1.073 106 L CA 0.951 55.776 54.840 -0.024 0.000 0.748 106 L CB -0.578 41.524 42.059 0.072 0.000 0.891 106 L HN 0.061 nan 8.230 nan 0.000 0.431 107 V N -0.576 119.139 119.914 -0.333 0.000 2.343 107 V HA -0.306 3.820 4.120 0.010 0.000 0.247 107 V C 2.543 178.438 176.094 -0.332 0.000 1.051 107 V CA 2.354 64.427 62.300 -0.379 0.000 1.036 107 V CB -0.643 30.970 31.823 -0.350 0.000 0.654 107 V HN 0.502 nan 8.190 nan 0.000 0.451 108 T N 0.352 114.758 114.554 -0.247 0.000 2.674 108 T HA -0.148 4.208 4.350 0.010 0.000 0.265 108 T C 1.882 176.391 174.700 -0.317 0.000 1.039 108 T CA 1.626 63.594 62.100 -0.221 0.000 1.150 108 T CB -0.314 68.436 68.868 -0.198 0.000 0.864 108 T HN 0.295 nan 8.240 nan 0.000 0.427 109 L N 0.728 121.763 121.223 -0.312 0.000 2.083 109 L HA -0.112 4.234 4.340 0.010 0.000 0.209 109 L C 3.039 179.647 176.870 -0.436 0.000 1.083 109 L CA 1.212 55.879 54.840 -0.288 0.000 0.752 109 L CB -0.705 41.346 42.059 -0.013 0.000 0.899 109 L HN 0.260 nan 8.230 nan 0.000 0.433 110 A N -0.031 122.289 122.820 -0.834 0.000 1.933 110 A HA -0.128 4.197 4.320 0.010 0.000 0.218 110 A C 2.444 179.712 177.584 -0.526 0.000 1.175 110 A CA 1.705 53.046 52.037 -1.160 0.000 0.628 110 A CB -0.522 17.628 19.000 -1.416 0.000 0.814 110 A HN 0.412 nan 8.150 nan 0.000 0.444 111 A N -2.144 120.438 122.820 -0.396 0.000 2.072 111 A HA -0.004 4.322 4.320 0.010 0.000 0.216 111 A C 1.878 179.244 177.584 -0.364 0.000 1.156 111 A CA 1.099 52.940 52.037 -0.326 0.000 0.701 111 A CB -0.525 18.294 19.000 -0.302 0.000 0.816 111 A HN 0.688 nan 8.150 nan 0.000 0.458 112 H N -1.596 117.276 119.070 -0.331 0.000 2.729 112 H HA 0.310 4.872 4.556 0.010 0.000 0.263 112 H C -0.198 175.049 175.328 -0.135 0.000 0.961 112 H CA 0.270 56.159 56.048 -0.264 0.000 1.217 112 H CB 0.510 29.976 29.762 -0.493 0.000 1.447 112 H HN 0.286 nan 8.280 nan 0.000 0.496 113 L N 2.324 123.528 121.223 -0.031 0.000 2.679 113 L HA 0.222 4.568 4.340 0.010 0.000 0.238 113 L C -1.885 175.010 176.870 0.042 0.000 1.330 113 L CA -1.504 53.359 54.840 0.039 0.000 0.935 113 L CB 1.296 43.405 42.059 0.084 0.000 1.243 113 L HN -0.076 nan 8.230 nan 0.000 0.484 114 P HA -0.243 nan 4.420 nan 0.000 0.214 114 P C 1.661 179.005 177.300 0.073 0.000 1.163 114 P CA 1.652 64.766 63.100 0.024 0.000 0.889 114 P CB 0.377 32.075 31.700 -0.002 0.000 0.790 115 A N -0.408 122.447 122.820 0.059 0.000 1.933 115 A HA -0.217 4.108 4.320 0.010 0.000 0.218 115 A C 2.049 179.680 177.584 0.078 0.000 1.175 115 A CA 1.927 53.999 52.037 0.059 0.000 0.628 115 A CB -1.190 17.837 19.000 0.044 0.000 0.814 115 A HN 0.148 nan 8.150 nan 0.000 0.444 116 E N -1.545 118.715 120.200 0.100 0.000 2.299 116 E HA 0.101 4.457 4.350 0.010 0.000 0.193 116 E C 0.274 176.959 176.600 0.142 0.000 0.998 116 E CA 0.013 56.476 56.400 0.106 0.000 0.851 116 E CB -0.143 29.621 29.700 0.107 0.000 0.795 116 E HN 0.546 nan 8.360 nan 0.000 0.492 117 F N 2.624 122.583 119.950 0.015 0.000 2.661 117 F HA 0.099 4.632 4.527 0.009 0.000 0.356 117 F C 0.376 176.197 175.800 0.035 0.000 1.244 117 F CA -0.398 57.610 58.000 0.012 0.000 1.290 117 F CB -0.435 38.544 39.000 -0.034 0.000 1.677 117 F HN -0.191 nan 8.300 nan 0.000 0.649 118 T N 1.077 115.596 114.554 -0.058 0.000 2.847 118 T HA 0.311 4.667 4.350 0.010 0.000 0.279 118 T C -1.622 173.002 174.700 -0.126 0.000 0.984 118 T CA -1.794 60.279 62.100 -0.045 0.000 0.988 118 T CB 1.401 70.259 68.868 -0.016 0.000 1.040 118 T HN 0.095 nan 8.240 nan 0.000 0.528 119 P HA -0.059 nan 4.420 nan 0.000 0.216 119 P C 1.535 178.783 177.300 -0.087 0.000 1.150 119 P CA 1.554 64.620 63.100 -0.057 0.000 0.843 119 P CB -0.277 31.408 31.700 -0.026 0.000 0.787 120 A N -0.923 121.856 122.820 -0.068 0.000 1.897 120 A HA -0.092 4.234 4.320 0.010 0.000 0.215 120 A C 2.308 179.852 177.584 -0.066 0.000 1.181 120 A CA 1.406 53.408 52.037 -0.058 0.000 0.620 120 A CB -1.489 17.490 19.000 -0.035 0.000 0.821 120 A HN 0.023 nan 8.150 nan 0.000 0.443 121 V N -0.337 119.525 119.914 -0.087 0.000 2.427 121 V HA -0.273 3.852 4.120 0.010 0.000 0.248 121 V C 2.375 178.386 176.094 -0.138 0.000 1.051 121 V CA 2.186 64.432 62.300 -0.089 0.000 1.048 121 V CB -1.058 30.718 31.823 -0.078 0.000 0.666 121 V HN 0.845 nan 8.190 nan 0.000 0.456 122 H N 0.340 119.133 119.070 -0.462 0.000 2.319 122 H HA -0.203 4.358 4.556 0.009 0.000 0.299 122 H C 2.270 177.479 175.328 -0.198 0.000 1.092 122 H CA 1.519 57.217 56.048 -0.583 0.000 1.302 122 H CB 0.087 29.414 29.762 -0.726 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.064 122.843 122.820 -0.069 0.000 1.902 123 A HA -0.169 4.157 4.320 0.010 0.000 0.217 123 A C 2.587 180.178 177.584 0.012 0.000 1.181 123 A CA 1.807 53.803 52.037 -0.068 0.000 0.623 123 A CB -0.719 18.228 19.000 -0.088 0.000 0.818 123 A HN 0.497 nan 8.150 nan 0.000 0.443 124 S N -0.263 115.446 115.700 0.015 0.000 2.368 124 S HA -0.046 4.430 4.470 0.010 0.000 0.224 124 S C 1.831 176.496 174.600 0.109 0.000 1.029 124 S CA 1.272 59.499 58.200 0.045 0.000 0.988 124 S CB -0.421 62.788 63.200 0.015 0.000 0.838 124 S HN 0.498 nan 8.310 nan 0.000 0.462 125 L N 1.092 122.388 121.223 0.121 0.000 2.083 125 L HA -0.184 4.162 4.340 0.010 0.000 0.209 125 L C 2.348 179.367 176.870 0.248 0.000 1.083 125 L CA 1.519 56.486 54.840 0.211 0.000 0.752 125 L CB -0.503 41.690 42.059 0.223 0.000 0.899 125 L HN 0.302 nan 8.230 nan 0.000 0.433 126 D N -0.022 120.502 120.400 0.207 0.000 2.097 126 D HA -0.198 4.447 4.640 0.010 0.000 0.195 126 D C 2.139 178.504 176.300 0.109 0.000 0.989 126 D CA 1.320 55.424 54.000 0.173 0.000 0.827 126 D CB 0.179 41.078 40.800 0.165 0.000 0.966 126 D HN 0.099 nan 8.370 nan 0.000 0.456 127 K N -0.886 119.572 120.400 0.095 0.000 2.148 127 K HA -0.095 4.231 4.320 0.010 0.000 0.204 127 K C 1.869 178.517 176.600 0.080 0.000 1.050 127 K CA 0.702 57.027 56.287 0.063 0.000 0.942 127 K CB -0.223 32.310 32.500 0.055 0.000 0.724 127 K HN 0.203 nan 8.250 nan 0.000 0.446 128 F N 1.471 121.417 119.950 -0.007 0.000 2.113 128 F HA -0.099 4.433 4.527 0.009 0.000 0.297 128 F C 1.614 177.391 175.800 -0.039 0.000 1.103 128 F CA 1.263 59.245 58.000 -0.029 0.000 1.248 128 F CB -0.174 38.805 39.000 -0.036 0.000 0.999 128 F HN -0.141 nan 8.300 nan 0.000 0.475 129 L N -0.094 121.046 121.223 -0.138 0.000 2.141 129 L HA -0.131 4.215 4.340 0.010 0.000 0.209 129 L C 2.734 179.486 176.870 -0.197 0.000 1.094 129 L CA 0.989 55.692 54.840 -0.228 0.000 0.763 129 L CB -1.061 40.996 42.059 -0.003 0.000 0.908 129 L HN 0.258 nan 8.230 nan 0.000 0.437 130 A N -0.776 121.976 122.820 -0.114 0.000 1.930 130 A HA -0.170 4.156 4.320 0.010 0.000 0.217 130 A C 2.509 179.995 177.584 -0.163 0.000 1.175 130 A CA 1.960 53.936 52.037 -0.102 0.000 0.627 130 A CB -0.483 18.488 19.000 -0.049 0.000 0.815 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 S N -0.420 115.160 115.700 -0.200 0.000 2.368 131 S HA -0.114 4.361 4.470 0.010 0.000 0.224 131 S C 1.907 176.337 174.600 -0.284 0.000 1.029 131 S CA 1.351 59.425 58.200 -0.210 0.000 0.988 131 S CB -0.433 62.661 63.200 -0.177 0.000 0.838 131 S HN 0.345 nan 8.310 nan 0.000 0.462 132 V N 1.899 121.556 119.914 -0.427 0.000 2.287 132 V HA -0.186 3.940 4.120 0.010 0.000 0.248 132 V C 2.419 178.320 176.094 -0.322 0.000 1.053 132 V CA 2.001 64.058 62.300 -0.405 0.000 1.027 132 V CB -0.992 30.524 31.823 -0.512 0.000 0.646 132 V HN 0.434 nan 8.190 nan 0.000 0.447 133 S N -0.419 115.107 115.700 -0.290 0.000 2.370 133 S HA -0.226 4.250 4.470 0.010 0.000 0.226 133 S C 2.072 176.404 174.600 -0.448 0.000 1.033 133 S CA 1.973 59.950 58.200 -0.372 0.000 1.011 133 S CB -0.517 62.568 63.200 -0.191 0.000 0.852 133 S HN 0.679 nan 8.310 nan 0.000 0.457 134 T N 2.303 116.682 114.554 -0.292 0.000 2.684 134 T HA -0.088 4.267 4.350 0.010 0.000 0.267 134 T C 1.954 176.511 174.700 -0.238 0.000 1.036 134 T CA 1.479 63.438 62.100 -0.236 0.000 1.148 134 T CB -0.479 68.292 68.868 -0.160 0.000 0.863 134 T HN 0.216 nan 8.240 nan 0.000 0.436 135 V N 1.417 121.195 119.914 -0.226 0.000 2.407 135 V HA -0.069 4.057 4.120 0.010 0.000 0.248 135 V C 2.392 178.348 176.094 -0.230 0.000 1.055 135 V CA 1.344 63.530 62.300 -0.189 0.000 1.049 135 V CB -0.652 31.074 31.823 -0.162 0.000 0.662 135 V HN 0.454 nan 8.190 nan 0.000 0.455 136 L N 0.619 121.637 121.223 -0.342 0.000 2.376 136 L HA -0.048 4.298 4.340 0.010 0.000 0.219 136 L C 2.110 178.720 176.870 -0.432 0.000 1.133 136 L CA 1.681 56.287 54.840 -0.389 0.000 0.816 136 L CB -0.510 41.250 42.059 -0.498 0.000 0.933 136 L HN 0.612 nan 8.230 nan 0.000 0.449 137 T N -5.909 108.357 114.554 -0.478 0.000 3.091 137 T HA 0.041 4.397 4.350 0.010 0.000 0.277 137 T C 1.725 176.322 174.700 -0.171 0.000 0.996 137 T CA 0.357 62.243 62.100 -0.356 0.000 0.897 137 T CB 0.219 68.791 68.868 -0.494 0.000 1.109 137 T HN 0.243 nan 8.240 nan 0.000 0.534 138 S N 2.649 118.254 115.700 -0.158 0.000 2.387 138 S HA -0.161 4.315 4.470 0.010 0.000 0.230 138 S C 1.674 176.246 174.600 -0.046 0.000 1.035 138 S CA 0.966 59.111 58.200 -0.092 0.000 1.014 138 S CB -0.520 62.632 63.200 -0.079 0.000 0.836 138 S HN 0.624 nan 8.310 nan 0.000 0.466 139 K N -0.208 120.153 120.400 -0.065 0.000 2.374 139 K HA 0.246 4.572 4.320 0.010 0.000 0.196 139 K C -0.007 176.553 176.600 -0.066 0.000 1.023 139 K CA -0.385 55.873 56.287 -0.048 0.000 1.103 139 K CB 0.011 32.484 32.500 -0.045 0.000 0.848 139 K HN 0.481 nan 8.250 nan 0.000 0.528 140 Y N 2.437 122.641 120.300 -0.160 0.000 2.712 140 Y HA -0.062 4.493 4.550 0.008 0.000 0.333 140 Y C 0.236 176.115 175.900 -0.034 0.000 1.225 140 Y CA 0.680 58.714 58.100 -0.110 0.000 1.499 140 Y CB 0.333 38.742 38.460 -0.084 0.000 1.288 140 Y HN -0.034 nan 8.280 nan 0.000 0.575 141 R N 0.000 120.073 120.500 -0.712 0.000 2.786 141 R HA 0.000 4.346 4.340 0.010 0.000 0.208 141 R CA 0.000 55.822 56.100 -0.463 0.000 0.921 141 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535