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 1xm2_1_D DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPXX ATLNKFIEEL KKYGVTTIVR VCEXXXDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.577 177.584 -0.012 0.000 1.274 8 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 8 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 9 P HA 0.286 nan 4.420 nan 0.000 0.256 9 P C -0.122 177.168 177.300 -0.016 0.000 1.688 9 P CA 0.360 63.478 63.100 0.030 0.000 1.162 9 P CB 0.448 32.224 31.700 0.127 0.000 1.870 10 V N 2.987 122.878 119.914 -0.038 0.000 2.583 10 V HA 0.191 4.311 4.120 0.000 0.000 0.287 10 V C 0.762 176.824 176.094 -0.053 0.000 1.051 10 V CA -0.009 62.267 62.300 -0.040 0.000 1.010 10 V CB 1.065 32.864 31.823 -0.040 0.000 0.988 10 V HN 0.480 nan 8.190 nan 0.000 0.478 11 E N 3.020 123.203 120.200 -0.028 0.000 2.266 11 E HA 0.723 5.074 4.350 0.000 0.000 0.268 11 E C -1.904 174.731 176.600 0.058 0.000 0.879 11 E CA -0.568 55.830 56.400 -0.003 0.000 0.762 11 E CB 2.295 31.986 29.700 -0.014 0.000 1.199 11 E HN 0.462 nan 8.360 nan 0.000 0.422 12 V N 2.574 122.584 119.914 0.160 0.000 2.623 12 V HA 0.497 4.617 4.120 0.000 0.000 0.304 12 V C -0.425 175.898 176.094 0.382 0.000 1.054 12 V CA -0.752 61.701 62.300 0.256 0.000 0.882 12 V CB 1.631 33.649 31.823 0.325 0.000 1.002 12 V HN 0.841 nan 8.190 nan 0.000 0.424 13 T N 1.211 116.013 114.554 0.413 0.000 2.893 13 T HA 0.830 5.180 4.350 0.000 0.000 0.293 13 T C -1.312 173.706 174.700 0.531 0.000 1.027 13 T CA -0.852 61.465 62.100 0.361 0.000 0.988 13 T CB 2.125 71.097 68.868 0.173 0.000 1.043 13 T HN 1.299 nan 8.240 nan 0.000 0.461 14 Y N 2.361 122.758 120.300 0.162 0.000 2.098 14 Y HA 0.234 4.784 4.550 0.000 0.000 0.315 14 Y C -0.246 175.664 175.900 0.016 0.000 1.348 14 Y CA -0.803 57.328 58.100 0.053 0.000 1.554 14 Y CB 0.666 39.041 38.460 -0.142 0.000 1.270 14 Y HN 0.829 nan 8.280 nan 0.000 0.394 15 K N 2.574 122.704 120.400 -0.450 0.000 2.436 15 K HA 0.260 4.581 4.320 0.000 0.000 0.198 15 K C 0.002 176.454 176.600 -0.247 0.000 1.174 15 K CA 0.333 56.340 56.287 -0.468 0.000 0.951 15 K CB 0.706 32.775 32.500 -0.717 0.000 1.040 15 K HN 0.466 nan 8.250 nan 0.000 0.536 19 F N 3.168 123.194 119.950 0.128 0.000 2.532 19 F HA 0.539 5.066 4.527 0.000 0.000 0.321 19 F C -0.293 175.538 175.800 0.052 0.000 1.089 19 F CA -1.035 57.068 58.000 0.173 0.000 0.926 19 F CB 1.657 40.819 39.000 0.269 0.000 1.168 19 F HN 0.226 nan 8.300 nan 0.000 0.459 20 L N 4.167 125.498 121.223 0.180 0.000 2.316 20 L HA 0.619 4.959 4.340 0.000 0.000 0.280 20 L C -1.078 175.818 176.870 0.043 0.000 1.006 20 L CA -0.364 54.457 54.840 -0.032 0.000 0.836 20 L CB 0.575 42.477 42.059 -0.262 0.000 1.221 20 L HN 0.462 nan 8.230 nan 0.000 0.418 21 I N 4.584 125.174 120.570 0.033 0.000 2.352 21 I HA 0.410 4.580 4.170 0.000 0.000 0.290 21 I C 0.692 176.841 176.117 0.053 0.000 1.036 21 I CA 0.378 61.707 61.300 0.048 0.000 1.336 21 I CB 1.377 39.383 38.000 0.009 0.000 1.407 21 I HN 0.768 nan 8.210 nan 0.000 0.497 22 T N 1.791 116.430 114.554 0.142 0.000 2.926 22 T HA 0.466 4.816 4.350 0.000 0.000 0.289 22 T C 0.015 174.894 174.700 0.299 0.000 1.054 22 T CA -0.623 61.614 62.100 0.228 0.000 1.015 22 T CB 1.386 70.463 68.868 0.349 0.000 1.167 22 T HN 0.566 nan 8.240 nan 0.000 0.526 23 H N 0.388 119.568 119.070 0.183 0.000 2.689 23 H HA 0.432 4.988 4.556 0.000 0.000 0.240 23 H C -0.335 175.092 175.328 0.164 0.000 1.561 23 H CA -0.714 55.402 56.048 0.114 0.000 1.600 23 H CB 0.758 30.564 29.762 0.074 0.000 1.620 23 H HN 0.598 nan 8.280 nan 0.000 0.865 24 N N 0.980 119.559 118.700 -0.201 0.000 2.296 24 N HA 0.227 4.967 4.740 0.000 0.000 0.294 24 N C -2.349 172.979 175.510 -0.303 0.000 1.033 24 N CA -1.333 51.585 53.050 -0.219 0.000 0.839 24 N CB 1.454 39.791 38.487 -0.251 0.000 1.395 24 N HN 0.368 nan 8.380 nan 0.000 0.479 29 T N -1.308 113.228 114.554 -0.030 0.000 3.296 29 T HA 0.553 4.903 4.350 0.000 0.000 0.333 29 T C 0.112 174.826 174.700 0.025 0.000 1.280 29 T CA 0.009 62.111 62.100 0.004 0.000 1.558 29 T CB 0.257 69.137 68.868 0.019 0.000 0.929 29 T HN 0.410 nan 8.240 nan 0.000 0.596 30 L N 1.814 123.050 121.223 0.021 0.000 2.611 30 L HA 0.344 4.684 4.340 0.000 0.000 0.229 30 L C 1.581 178.530 176.870 0.132 0.000 1.137 30 L CA 0.025 54.906 54.840 0.069 0.000 0.901 30 L CB -0.046 42.019 42.059 0.010 0.000 1.098 30 L HN 0.515 nan 8.230 nan 0.000 0.456 31 N N -0.102 118.653 118.700 0.091 0.000 2.336 31 N HA -0.067 4.674 4.740 0.000 0.000 0.177 31 N C 1.375 176.932 175.510 0.078 0.000 1.018 31 N CA 0.753 53.847 53.050 0.073 0.000 0.878 31 N CB 0.226 38.739 38.487 0.043 0.000 0.997 31 N HN 0.337 nan 8.380 nan 0.000 0.433 32 K N 0.277 120.733 120.400 0.092 0.000 2.155 32 K HA -0.037 4.283 4.320 0.000 0.000 0.203 32 K C 1.777 178.445 176.600 0.113 0.000 1.052 32 K CA 0.501 56.837 56.287 0.082 0.000 0.948 32 K CB -0.184 32.364 32.500 0.080 0.000 0.728 32 K HN 0.042 nan 8.250 nan 0.000 0.448 33 F N 2.360 122.316 119.950 0.010 0.000 2.134 33 F HA -0.173 4.354 4.527 0.000 0.000 0.299 33 F C 1.861 177.671 175.800 0.017 0.000 1.097 33 F CA 1.245 59.253 58.000 0.014 0.000 1.264 33 F CB -0.184 38.809 39.000 -0.012 0.000 1.001 33 F HN -0.138 nan 8.300 nan 0.000 0.479 34 I N 0.134 120.711 120.570 0.011 0.000 2.142 34 I HA -0.272 3.898 4.170 0.000 0.000 0.240 34 I C 2.367 178.420 176.117 -0.107 0.000 1.078 34 I CA 1.307 62.561 61.300 -0.077 0.000 1.343 34 I CB -0.630 37.386 38.000 0.026 0.000 1.046 34 I HN 0.074 nan 8.210 nan 0.000 0.405 35 E N 0.801 120.968 120.200 -0.056 0.000 2.097 35 E HA -0.230 4.120 4.350 0.000 0.000 0.196 35 E C 2.054 178.596 176.600 -0.097 0.000 1.000 35 E CA 1.166 57.530 56.400 -0.061 0.000 0.804 35 E CB -0.378 29.301 29.700 -0.036 0.000 0.740 35 E HN 0.467 nan 8.360 nan 0.000 0.454 36 E N 0.674 120.809 120.200 -0.107 0.000 2.023 36 E HA -0.144 4.206 4.350 0.000 0.000 0.196 36 E C 2.480 179.053 176.600 -0.045 0.000 1.003 36 E CA 0.671 57.014 56.400 -0.096 0.000 0.809 36 E CB -0.444 29.234 29.700 -0.036 0.000 0.755 36 E HN 0.290 nan 8.360 nan 0.000 0.449 37 L N 0.801 121.940 121.223 -0.139 0.000 2.013 37 L HA -0.234 4.106 4.340 0.000 0.000 0.212 37 L C 2.568 179.430 176.870 -0.013 0.000 1.073 37 L CA 1.509 56.307 54.840 -0.070 0.000 0.753 37 L CB -0.599 41.302 42.059 -0.264 0.000 0.890 37 L HN 0.086 nan 8.230 nan 0.000 0.432 38 K N 0.424 120.781 120.400 -0.071 0.000 2.074 38 K HA -0.209 4.111 4.320 0.000 0.000 0.209 38 K C 2.116 178.676 176.600 -0.067 0.000 1.048 38 K CA 1.524 57.776 56.287 -0.058 0.000 0.926 38 K CB -0.165 32.298 32.500 -0.061 0.000 0.713 38 K HN 0.344 nan 8.250 nan 0.000 0.444 39 K N -0.157 120.169 120.400 -0.124 0.000 2.147 39 K HA -0.146 4.174 4.320 0.000 0.000 0.205 39 K C 1.838 178.305 176.600 -0.222 0.000 1.049 39 K CA 1.357 57.519 56.287 -0.208 0.000 0.936 39 K CB -0.101 32.203 32.500 -0.328 0.000 0.722 39 K HN 0.283 nan 8.250 nan 0.000 0.446 40 Y N 0.170 120.432 120.300 -0.063 0.000 2.546 40 Y HA 0.034 4.585 4.550 0.000 0.000 0.287 40 Y C 1.366 177.237 175.900 -0.048 0.000 1.158 40 Y CA 0.387 58.457 58.100 -0.050 0.000 1.307 40 Y CB 0.541 38.971 38.460 -0.050 0.000 1.036 40 Y HN 0.264 nan 8.280 nan 0.000 0.532 41 G N 0.583 109.426 108.800 0.072 0.000 2.171 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 41 G C -0.345 174.567 174.900 0.020 0.000 1.039 41 G CA 0.036 45.151 45.100 0.026 0.000 0.759 41 G HN 0.093 nan 8.290 nan 0.000 0.501 42 V N 1.260 121.188 119.914 0.022 0.000 2.455 42 V HA 0.491 4.611 4.120 0.000 0.000 0.273 42 V C 1.629 177.682 176.094 -0.068 0.000 1.045 42 V CA 1.034 63.329 62.300 -0.008 0.000 0.976 42 V CB 1.154 32.971 31.823 -0.011 0.000 0.993 42 V HN 0.781 nan 8.190 nan 0.000 0.475 43 T N 0.184 114.669 114.554 -0.115 0.000 2.971 43 T HA 0.161 4.511 4.350 0.000 0.000 0.252 43 T C 0.602 175.078 174.700 -0.374 0.000 1.022 43 T CA 0.101 62.033 62.100 -0.280 0.000 0.980 43 T CB 0.379 69.045 68.868 -0.337 0.000 1.044 43 T HN 0.562 nan 8.240 nan 0.000 0.501 44 T N 1.855 116.318 114.554 -0.152 0.000 2.912 44 T HA 0.685 5.035 4.350 0.000 0.000 0.299 44 T C -1.492 173.215 174.700 0.011 0.000 1.052 44 T CA -0.654 61.420 62.100 -0.043 0.000 0.996 44 T CB 2.252 71.123 68.868 0.005 0.000 1.070 44 T HN 0.386 nan 8.240 nan 0.000 0.465 45 I N 2.292 122.872 120.570 0.017 0.000 2.533 45 I HA 0.646 4.816 4.170 0.000 0.000 0.290 45 I C -1.461 174.637 176.117 -0.033 0.000 1.056 45 I CA -1.017 60.299 61.300 0.027 0.000 1.057 45 I CB 1.323 39.347 38.000 0.040 0.000 1.240 45 I HN 0.360 nan 8.210 nan 0.000 0.423 46 V N 7.703 127.603 119.914 -0.024 0.000 2.328 46 V HA 0.416 4.537 4.120 0.000 0.000 0.278 46 V C 0.233 176.308 176.094 -0.031 0.000 1.021 46 V CA -0.608 61.593 62.300 -0.166 0.000 0.838 46 V CB 1.151 32.847 31.823 -0.211 0.000 0.999 46 V HN 0.673 nan 8.190 nan 0.000 0.447 47 R N 3.540 124.019 120.500 -0.036 0.000 2.210 47 R HA 0.388 4.728 4.340 0.000 0.000 0.338 47 R C 0.288 176.601 176.300 0.022 0.000 1.062 47 R CA -0.150 56.002 56.100 0.087 0.000 0.902 47 R CB 1.124 31.477 30.300 0.088 0.000 1.050 47 R HN 0.599 nan 8.270 nan 0.000 0.461 48 V N 4.516 124.395 119.914 -0.059 0.000 3.590 48 V HA -0.036 4.084 4.120 0.000 0.000 0.265 48 V C 0.758 176.660 176.094 -0.320 0.000 1.239 48 V CA 0.435 62.647 62.300 -0.147 0.000 1.117 48 V CB -0.165 31.526 31.823 -0.220 0.000 0.818 48 V HN 0.941 nan 8.190 nan 0.000 0.451 49 C N -0.213 118.926 119.300 -0.268 0.000 2.651 49 C HA 0.735 5.195 4.460 0.000 0.000 0.416 49 C C 0.656 175.560 174.990 -0.143 0.000 1.818 49 C CA -0.744 58.117 59.018 -0.262 0.000 1.790 49 C CB 0.960 28.508 27.740 -0.321 0.000 2.048 49 C HN 0.449 nan 8.230 nan 0.000 0.470 55 T N -1.017 113.536 114.554 -0.002 0.000 3.026 55 T HA -0.156 4.194 4.350 0.000 0.000 0.271 55 T C 1.648 176.361 174.700 0.022 0.000 1.149 55 T CA 1.720 63.825 62.100 0.009 0.000 1.088 55 T CB -0.284 68.591 68.868 0.013 0.000 0.857 55 T HN 0.244 nan 8.240 nan 0.000 0.551 56 T N 2.071 116.636 114.554 0.018 0.000 2.699 56 T HA -0.014 4.336 4.350 0.000 0.000 0.268 56 T C 1.769 176.484 174.700 0.026 0.000 1.036 56 T CA 1.149 63.262 62.100 0.022 0.000 1.147 56 T CB -0.465 68.413 68.868 0.016 0.000 0.862 56 T HN 0.323 nan 8.240 nan 0.000 0.446 57 L N 0.928 122.165 121.223 0.024 0.000 2.012 57 L HA -0.149 4.191 4.340 0.000 0.000 0.210 57 L C 2.563 179.458 176.870 0.041 0.000 1.073 57 L CA 1.407 56.264 54.840 0.030 0.000 0.748 57 L CB -0.524 41.553 42.059 0.029 0.000 0.891 57 L HN 0.188 nan 8.230 nan 0.000 0.431 58 V N -0.165 119.779 119.914 0.050 0.000 2.219 58 V HA -0.318 3.802 4.120 0.000 0.000 0.248 58 V C 2.495 178.622 176.094 0.055 0.000 1.053 58 V CA 2.023 64.361 62.300 0.064 0.000 1.009 58 V CB -0.729 31.139 31.823 0.075 0.000 0.636 58 V HN 0.469 nan 8.190 nan 0.000 0.445 59 E N 0.013 120.245 120.200 0.054 0.000 2.130 59 E HA -0.290 4.060 4.350 0.000 0.000 0.196 59 E C 2.129 178.760 176.600 0.052 0.000 0.998 59 E CA 1.494 57.931 56.400 0.060 0.000 0.806 59 E CB -0.323 29.405 29.700 0.048 0.000 0.738 59 E HN 0.473 nan 8.360 nan 0.000 0.459 60 K N 1.485 121.909 120.400 0.040 0.000 2.001 60 K HA -0.172 4.148 4.320 0.000 0.000 0.214 60 K C 1.672 178.291 176.600 0.032 0.000 1.050 60 K CA 1.722 58.029 56.287 0.032 0.000 0.934 60 K CB -0.146 32.370 32.500 0.027 0.000 0.718 60 K HN 0.102 nan 8.250 nan 0.000 0.443 61 E N -0.735 119.484 120.200 0.030 0.000 2.416 61 E HA 0.058 4.408 4.350 0.000 0.000 0.189 61 E C 0.617 177.232 176.600 0.024 0.000 1.091 61 E CA 0.791 57.205 56.400 0.023 0.000 0.889 61 E CB -0.132 29.577 29.700 0.015 0.000 1.015 61 E HN 0.469 nan 8.360 nan 0.000 0.479 62 G N 0.884 109.709 108.800 0.042 0.000 2.163 62 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 62 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 62 G C 0.062 174.996 174.900 0.057 0.000 0.991 62 G CA -0.065 45.068 45.100 0.055 0.000 0.653 62 G HN 0.310 nan 8.290 nan 0.000 0.518 63 I N 2.072 122.673 120.570 0.053 0.000 2.339 63 I HA 0.309 4.479 4.170 0.000 0.000 0.290 63 I C 0.611 176.803 176.117 0.125 0.000 0.994 63 I CA -1.004 60.306 61.300 0.017 0.000 1.191 63 I CB 0.814 38.807 38.000 -0.011 0.000 1.343 63 I HN 0.144 nan 8.210 nan 0.000 0.458 64 H N 5.001 124.076 119.070 0.007 0.000 2.964 64 H HA 0.224 4.780 4.556 0.000 0.000 0.328 64 H C -0.547 174.777 175.328 -0.006 0.000 1.030 64 H CA -0.710 55.341 56.048 0.005 0.000 1.445 64 H CB 0.939 30.703 29.762 0.004 0.000 1.449 64 H HN 0.247 nan 8.280 nan 0.000 0.581 65 V N 5.965 125.947 119.914 0.113 0.000 2.448 65 V HA 0.228 4.349 4.120 0.000 0.000 0.295 65 V C -0.112 175.977 176.094 -0.009 0.000 1.025 65 V CA -0.632 61.690 62.300 0.036 0.000 0.859 65 V CB 1.560 33.403 31.823 0.034 0.000 0.988 65 V HN 0.551 nan 8.190 nan 0.000 0.431 66 L N 4.018 125.168 121.223 -0.122 0.000 2.343 66 L HA 0.542 4.882 4.340 0.000 0.000 0.278 66 L C -0.847 175.818 176.870 -0.342 0.000 0.996 66 L CA -0.406 54.266 54.840 -0.281 0.000 0.831 66 L CB 1.952 43.606 42.059 -0.675 0.000 1.232 66 L HN 0.570 nan 8.230 nan 0.000 0.413 67 D N 3.348 123.701 120.400 -0.078 0.000 2.485 67 D HA 0.281 4.921 4.640 0.000 0.000 0.221 67 D C -1.071 175.430 176.300 0.334 0.000 1.112 67 D CA -0.085 53.952 54.000 0.062 0.000 0.911 67 D CB 0.592 41.451 40.800 0.098 0.000 1.019 67 D HN 0.254 nan 8.370 nan 0.000 0.516 68 W N 4.353 125.723 121.300 0.116 0.000 2.149 68 W HA 0.313 4.973 4.660 0.000 0.000 0.291 68 W C -2.602 174.028 176.519 0.185 0.000 0.875 68 W CA -2.888 54.542 57.345 0.143 0.000 1.885 68 W CB -0.435 29.122 29.460 0.163 0.000 2.062 68 W HN 0.199 nan 8.180 nan 0.000 0.391 69 P HA 0.310 nan 4.420 nan 0.000 0.279 69 P C -0.760 176.689 177.300 0.248 0.000 1.239 69 P CA 0.156 63.348 63.100 0.153 0.000 0.789 69 P CB 0.601 32.339 31.700 0.063 0.000 0.933 70 F N -0.962 118.994 119.950 0.010 0.000 2.628 70 F HA 0.442 4.969 4.527 0.000 0.000 0.309 70 F C -0.594 175.184 175.800 -0.037 0.000 1.108 70 F CA -1.389 56.603 58.000 -0.014 0.000 0.971 70 F CB 0.789 39.774 39.000 -0.024 0.000 1.279 70 F HN 0.066 nan 8.300 nan 0.000 0.441 71 D N 2.962 123.405 120.400 0.071 0.000 2.667 71 D HA -0.082 4.558 4.640 0.000 0.000 0.226 71 D C -0.087 176.169 176.300 -0.073 0.000 1.137 71 D CA 1.018 55.010 54.000 -0.013 0.000 0.855 71 D CB 0.632 41.451 40.800 0.031 0.000 1.194 71 D HN 0.748 nan 8.370 nan 0.000 0.492 72 D N 0.121 120.456 120.400 -0.109 0.000 2.382 72 D HA 0.206 4.846 4.640 0.000 0.000 0.245 72 D C 1.278 177.553 176.300 -0.041 0.000 1.120 72 D CA 0.171 54.102 54.000 -0.116 0.000 0.890 72 D CB 1.317 42.052 40.800 -0.109 0.000 1.201 72 D HN 0.554 nan 8.370 nan 0.000 0.433 73 G N 1.774 110.561 108.800 -0.021 0.000 2.458 73 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 73 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 73 G C 0.533 175.443 174.900 0.018 0.000 1.113 73 G CA 0.662 45.767 45.100 0.008 0.000 0.655 73 G HN 1.164 nan 8.290 nan 0.000 0.513 74 A N 1.798 124.637 122.820 0.031 0.000 2.407 74 A HA 0.651 4.971 4.320 0.000 0.000 0.248 74 A C -1.754 175.830 177.584 0.001 0.000 1.082 74 A CA -0.321 51.728 52.037 0.021 0.000 0.785 74 A CB 0.185 19.211 19.000 0.043 0.000 1.020 74 A HN 0.296 nan 8.150 nan 0.000 0.489 75 P HA 0.264 nan 4.420 nan 0.000 0.276 75 P C -2.425 174.617 177.300 -0.429 0.000 1.230 75 P CA -0.974 61.831 63.100 -0.490 0.000 0.776 75 P CB 0.132 31.491 31.700 -0.569 0.000 0.888 76 P HA -0.004 nan 4.420 nan 0.000 0.269 76 P C 0.032 177.085 177.300 -0.411 0.000 1.209 76 P CA 0.054 62.591 63.100 -0.939 0.000 0.776 76 P CB 0.424 31.369 31.700 -1.259 0.000 0.876 77 S N 2.212 117.740 115.700 -0.286 0.000 2.580 77 S HA 0.009 4.479 4.470 0.000 0.000 0.261 77 S C 1.266 175.801 174.600 -0.108 0.000 1.366 77 S CA -0.261 57.856 58.200 -0.139 0.000 0.996 77 S CB -0.044 63.097 63.200 -0.098 0.000 0.902 77 S HN 0.423 nan 8.310 nan 0.000 0.566 78 N N 1.090 119.760 118.700 -0.050 0.000 2.331 78 N HA -0.092 4.648 4.740 0.000 0.000 0.180 78 N C 1.662 177.143 175.510 -0.047 0.000 1.019 78 N CA 1.071 54.112 53.050 -0.014 0.000 0.881 78 N CB -0.471 38.018 38.487 0.003 0.000 0.972 78 N HN 0.609 nan 8.380 nan 0.000 0.435 79 Q N 1.167 120.916 119.800 -0.085 0.000 1.990 79 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 79 Q C 2.253 178.129 176.000 -0.206 0.000 0.980 79 Q CA 0.899 56.624 55.803 -0.130 0.000 0.832 79 Q CB -0.358 28.301 28.738 -0.132 0.000 0.897 79 Q HN 0.347 nan 8.270 nan 0.000 0.427 80 I N -0.145 120.288 120.570 -0.228 0.000 2.118 80 I HA -0.307 3.863 4.170 0.000 0.000 0.241 80 I C 2.061 178.108 176.117 -0.117 0.000 1.070 80 I CA 1.094 62.227 61.300 -0.279 0.000 1.327 80 I CB -0.546 37.340 38.000 -0.190 0.000 1.034 80 I HN 0.055 nan 8.210 nan 0.000 0.405 81 V N 0.847 120.730 119.914 -0.052 0.000 2.282 81 V HA -0.370 3.750 4.120 0.000 0.000 0.249 81 V C 2.070 178.238 176.094 0.123 0.000 1.057 81 V CA 2.448 64.801 62.300 0.087 0.000 1.032 81 V CB -0.753 31.116 31.823 0.075 0.000 0.645 81 V HN 0.429 nan 8.190 nan 0.000 0.447 82 D N -0.338 120.076 120.400 0.024 0.000 2.097 82 D HA -0.151 4.489 4.640 0.000 0.000 0.197 82 D C 1.975 178.260 176.300 -0.024 0.000 0.984 82 D CA 1.300 55.305 54.000 0.009 0.000 0.826 82 D CB -0.164 40.621 40.800 -0.025 0.000 0.973 82 D HN 0.463 nan 8.370 nan 0.000 0.460 83 D N -0.364 119.950 120.400 -0.144 0.000 2.117 83 D HA -0.168 4.472 4.640 0.000 0.000 0.197 83 D C 1.925 178.261 176.300 0.060 0.000 0.987 83 D CA 0.500 54.366 54.000 -0.223 0.000 0.829 83 D CB -0.520 39.804 40.800 -0.794 0.000 0.961 83 D HN 0.460 nan 8.370 nan 0.000 0.460 84 W N 1.926 123.236 121.300 0.017 0.000 2.333 84 W HA -0.188 4.472 4.660 0.000 0.000 0.316 84 W C 1.886 178.541 176.519 0.228 0.000 1.215 84 W CA 0.772 58.352 57.345 0.391 0.000 1.278 84 W CB -0.350 29.316 29.460 0.342 0.000 1.154 84 W HN -0.050 nan 8.180 nan 0.000 0.486 85 L N 0.739 121.920 121.223 -0.070 0.000 2.141 85 L HA -0.211 4.129 4.340 0.000 0.000 0.209 85 L C 2.701 179.473 176.870 -0.164 0.000 1.094 85 L CA 1.337 56.059 54.840 -0.197 0.000 0.763 85 L CB -0.840 41.224 42.059 0.008 0.000 0.908 85 L HN -0.093 nan 8.230 nan 0.000 0.437 86 S N -0.057 115.595 115.700 -0.079 0.000 2.371 86 S HA -0.136 4.334 4.470 0.000 0.000 0.224 86 S C 1.818 176.356 174.600 -0.103 0.000 1.029 86 S CA 0.913 59.076 58.200 -0.063 0.000 0.978 86 S CB -0.214 62.974 63.200 -0.020 0.000 0.833 86 S HN 0.253 nan 8.310 nan 0.000 0.466 87 L N 2.168 123.349 121.223 -0.069 0.000 1.978 87 L HA -0.150 4.190 4.340 0.000 0.000 0.218 87 L C 2.156 178.809 176.870 -0.362 0.000 1.075 87 L CA 1.857 56.642 54.840 -0.092 0.000 0.767 87 L CB -0.876 41.247 42.059 0.107 0.000 0.890 87 L HN 0.137 nan 8.230 nan 0.000 0.434 88 V N 0.045 119.605 119.914 -0.591 0.000 2.233 88 V HA -0.374 3.747 4.120 0.000 0.000 0.247 88 V C 2.645 178.454 176.094 -0.475 0.000 1.050 88 V CA 2.396 64.254 62.300 -0.738 0.000 1.010 88 V CB -0.878 30.601 31.823 -0.574 0.000 0.637 88 V HN 0.602 nan 8.190 nan 0.000 0.444 89 K N -0.426 119.836 120.400 -0.231 0.000 2.113 89 K HA -0.208 4.112 4.320 0.000 0.000 0.208 89 K C 1.998 178.547 176.600 -0.086 0.000 1.047 89 K CA 1.958 58.189 56.287 -0.093 0.000 0.928 89 K CB -0.180 32.288 32.500 -0.053 0.000 0.716 89 K HN 0.478 nan 8.250 nan 0.000 0.446 90 I N -0.008 120.485 120.570 -0.127 0.000 2.556 90 I HA -0.152 4.018 4.170 0.000 0.000 0.251 90 I C 2.321 178.379 176.117 -0.098 0.000 1.105 90 I CA 0.514 61.766 61.300 -0.081 0.000 1.436 90 I CB -0.135 37.833 38.000 -0.053 0.000 1.139 90 I HN 0.089 nan 8.210 nan 0.000 0.438 91 K N 1.681 121.959 120.400 -0.203 0.000 2.113 91 K HA -0.190 4.130 4.320 0.000 0.000 0.208 91 K C 1.815 178.368 176.600 -0.078 0.000 1.047 91 K CA 1.996 58.164 56.287 -0.198 0.000 0.928 91 K CB -0.450 31.831 32.500 -0.366 0.000 0.716 91 K HN 0.255 nan 8.250 nan 0.000 0.446 92 F N -0.714 119.191 119.950 -0.076 0.000 2.558 92 F HA 0.050 4.577 4.527 0.000 0.000 0.298 92 F C 2.434 178.199 175.800 -0.059 0.000 1.119 92 F CA 0.096 58.045 58.000 -0.085 0.000 1.451 92 F CB 0.119 39.052 39.000 -0.110 0.000 1.091 92 F HN 0.018 nan 8.300 nan 0.000 0.563 93 R N 0.429 120.997 120.500 0.113 0.000 2.146 93 R HA -0.056 4.284 4.340 0.000 0.000 0.206 93 R C 2.194 178.518 176.300 0.041 0.000 1.049 93 R CA 0.483 56.619 56.100 0.060 0.000 1.029 93 R CB -0.025 30.295 30.300 0.034 0.000 0.949 93 R HN 0.219 nan 8.270 nan 0.000 0.471 94 E N 0.898 121.118 120.200 0.033 0.000 2.028 94 E HA -0.165 4.185 4.350 0.000 0.000 0.191 94 E C -0.116 176.505 176.600 0.035 0.000 0.988 94 E CA 1.120 57.536 56.400 0.026 0.000 0.799 94 E CB 0.238 29.949 29.700 0.018 0.000 0.755 94 E HN 0.225 nan 8.360 nan 0.000 0.447 95 E N 1.410 121.641 120.200 0.051 0.000 2.969 95 E HA 0.238 4.588 4.350 0.000 0.000 0.213 95 E C -2.514 174.122 176.600 0.059 0.000 1.107 95 E CA -2.148 54.282 56.400 0.050 0.000 1.007 95 E CB 1.474 31.202 29.700 0.047 0.000 1.326 95 E HN 0.186 nan 8.360 nan 0.000 0.432 96 P HA -0.076 nan 4.420 nan 0.000 0.258 96 P C 0.735 178.031 177.300 -0.006 0.000 1.172 96 P CA 1.078 64.188 63.100 0.016 0.000 0.762 96 P CB 0.558 32.260 31.700 0.004 0.000 0.764 97 G N 1.670 110.446 108.800 -0.040 0.000 2.176 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 97 G C 0.559 175.430 174.900 -0.048 0.000 0.986 97 G CA -0.081 44.983 45.100 -0.060 0.000 0.643 97 G HN 0.793 nan 8.290 nan 0.000 0.522 98 C N -0.844 118.453 119.300 -0.005 0.000 2.705 98 C HA 0.875 5.335 4.460 0.000 0.000 0.311 98 C C 1.260 176.256 174.990 0.010 0.000 1.576 98 C CA -0.533 58.500 59.018 0.025 0.000 2.161 98 C CB 1.031 28.813 27.740 0.069 0.000 2.032 98 C HN 1.580 nan 8.230 nan 0.000 0.616 99 C N 0.548 119.882 119.300 0.057 0.000 2.782 99 C HA 0.715 5.175 4.460 0.000 0.000 0.328 99 C C -0.728 174.325 174.990 0.105 0.000 1.145 99 C CA -0.644 58.401 59.018 0.046 0.000 1.358 99 C CB -0.181 27.565 27.740 0.009 0.000 1.841 99 C HN 0.873 nan 8.230 nan 0.000 0.477 100 I N 4.984 125.645 120.570 0.151 0.000 2.359 100 I HA 0.556 4.726 4.170 0.000 0.000 0.294 100 I C 0.730 176.993 176.117 0.244 0.000 0.987 100 I CA -0.166 61.249 61.300 0.192 0.000 1.225 100 I CB 1.605 39.775 38.000 0.284 0.000 1.366 100 I HN 0.887 nan 8.210 nan 0.000 0.466 101 A N 6.648 129.571 122.820 0.172 0.000 2.301 101 A HA 0.765 5.085 4.320 0.000 0.000 0.312 101 A C -0.554 177.145 177.584 0.192 0.000 1.182 101 A CA -0.423 51.704 52.037 0.150 0.000 0.826 101 A CB 0.956 19.993 19.000 0.062 0.000 1.134 101 A HN 0.484 nan 8.150 nan 0.000 0.501 102 V N 4.418 124.445 119.914 0.188 0.000 2.577 102 V HA 0.531 4.651 4.120 0.000 0.000 0.303 102 V C -0.597 175.591 176.094 0.157 0.000 1.042 102 V CA -0.569 61.800 62.300 0.116 0.000 0.872 102 V CB 1.522 33.351 31.823 0.010 0.000 0.998 102 V HN 1.080 nan 8.190 nan 0.000 0.423 103 H N 2.982 122.052 119.070 0.000 0.000 2.771 103 H HA 0.801 5.357 4.556 0.000 0.000 0.361 103 H C -0.841 174.456 175.328 -0.052 0.000 1.108 103 H CA -0.032 56.021 56.048 0.009 0.000 1.201 103 H CB 2.279 32.089 29.762 0.080 0.000 1.681 103 H HN 0.686 nan 8.280 nan 0.000 0.534 104 S N 2.352 117.784 115.700 -0.447 0.000 2.894 104 S HA 0.450 4.920 4.470 0.000 0.000 0.298 104 S C 0.815 175.157 174.600 -0.430 0.000 1.054 104 S CA -0.143 57.763 58.200 -0.489 0.000 0.903 104 S CB 0.829 63.856 63.200 -0.288 0.000 1.356 104 S HN 0.284 nan 8.310 nan 0.000 0.626 105 V N 0.775 120.530 119.914 -0.266 0.000 2.283 105 V HA 0.182 4.302 4.120 0.000 0.000 0.239 105 V C 2.587 178.684 176.094 0.006 0.000 1.035 105 V CA 1.879 64.083 62.300 -0.160 0.000 1.018 105 V CB -1.142 30.596 31.823 -0.141 0.000 0.658 105 V HN 0.958 nan 8.190 nan 0.000 0.459 106 A N -1.056 121.758 122.820 -0.010 0.000 2.252 106 A HA 0.446 4.766 4.320 0.000 0.000 0.213 106 A C 1.870 179.436 177.584 -0.031 0.000 1.188 106 A CA 0.932 52.987 52.037 0.030 0.000 0.863 106 A CB -0.047 18.940 19.000 -0.021 0.000 0.893 106 A HN 1.256 nan 8.150 nan 0.000 0.495 107 G N -0.595 108.170 108.800 -0.059 0.000 2.179 107 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 107 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 107 G C 0.552 175.370 174.900 -0.138 0.000 1.010 107 G CA 0.733 45.782 45.100 -0.086 0.000 0.736 107 G HN 0.560 nan 8.290 nan 0.000 0.513 108 L N -1.101 120.034 121.223 -0.147 0.000 2.766 108 L HA 0.453 4.793 4.340 0.000 0.000 0.242 108 L C 1.973 178.713 176.870 -0.217 0.000 1.136 108 L CA 0.687 55.410 54.840 -0.196 0.000 0.933 108 L CB 0.381 42.357 42.059 -0.138 0.000 1.241 108 L HN 0.334 nan 8.230 nan 0.000 0.522 109 G N -0.346 108.362 108.800 -0.154 0.000 2.508 109 G HA2 0.072 4.032 3.960 0.000 0.000 0.167 109 G HA3 0.072 4.032 3.960 0.000 0.000 0.167 109 G C 1.198 176.087 174.900 -0.019 0.000 1.534 109 G CA -0.141 44.913 45.100 -0.076 0.000 0.707 109 G HN -0.089 nan 8.290 nan 0.000 0.717 110 R N 0.821 121.291 120.500 -0.051 0.000 2.091 110 R HA -0.008 4.332 4.340 0.000 0.000 0.238 110 R C 2.858 179.170 176.300 0.019 0.000 1.136 110 R CA 1.543 57.647 56.100 0.006 0.000 0.959 110 R CB -0.377 29.707 30.300 -0.360 0.000 0.856 110 R HN 0.349 nan 8.270 nan 0.000 0.437 111 A N 1.986 124.752 122.820 -0.089 0.000 1.845 111 A HA -0.081 4.239 4.320 0.000 0.000 0.215 111 A C -0.383 177.148 177.584 -0.089 0.000 1.195 111 A CA 1.207 53.182 52.037 -0.103 0.000 0.616 111 A CB -1.528 17.412 19.000 -0.100 0.000 0.832 111 A HN 0.206 nan 8.150 nan 0.000 0.443 112 P HA -0.114 nan 4.420 nan 0.000 0.218 112 P C 1.657 179.064 177.300 0.177 0.000 1.148 112 P CA 1.475 64.542 63.100 -0.055 0.000 0.822 112 P CB -0.234 31.238 31.700 -0.381 0.000 0.784 113 V N 0.598 120.645 119.914 0.221 0.000 2.233 113 V HA -0.239 3.881 4.120 0.000 0.000 0.247 113 V C 2.872 179.016 176.094 0.082 0.000 1.050 113 V CA 1.752 64.214 62.300 0.269 0.000 1.010 113 V CB -1.244 30.715 31.823 0.227 0.000 0.637 113 V HN 0.007 nan 8.190 nan 0.000 0.444 114 L N -0.377 120.796 121.223 -0.084 0.000 2.079 114 L HA -0.188 4.152 4.340 0.000 0.000 0.210 114 L C 2.394 179.190 176.870 -0.124 0.000 1.081 114 L CA 1.260 55.895 54.840 -0.343 0.000 0.752 114 L CB -0.691 40.811 42.059 -0.927 0.000 0.896 114 L HN 0.246 nan 8.230 nan 0.000 0.433 115 V N -0.177 119.646 119.914 -0.150 0.000 2.343 115 V HA -0.289 3.831 4.120 0.000 0.000 0.247 115 V C 2.737 178.815 176.094 -0.027 0.000 1.051 115 V CA 1.777 63.953 62.300 -0.208 0.000 1.036 115 V CB -1.115 30.611 31.823 -0.161 0.000 0.654 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 A N 0.267 123.143 122.820 0.093 0.000 1.858 116 A HA -0.142 4.178 4.320 0.000 0.000 0.216 116 A C 2.226 179.857 177.584 0.079 0.000 1.190 116 A CA 1.845 53.950 52.037 0.113 0.000 0.617 116 A CB -0.682 18.397 19.000 0.131 0.000 0.827 116 A HN 0.483 nan 8.150 nan 0.000 0.443 117 L N -0.647 120.606 121.223 0.050 0.000 2.137 117 L HA -0.298 4.042 4.340 0.000 0.000 0.213 117 L C 3.045 180.007 176.870 0.155 0.000 1.085 117 L CA 1.193 56.030 54.840 -0.004 0.000 0.760 117 L CB -0.645 41.371 42.059 -0.071 0.000 0.893 117 L HN 0.488 nan 8.230 nan 0.000 0.434 118 A N 0.141 123.112 122.820 0.250 0.000 1.873 118 A HA -0.138 4.182 4.320 0.000 0.000 0.215 118 A C 2.239 179.957 177.584 0.224 0.000 1.186 118 A CA 1.324 53.516 52.037 0.258 0.000 0.616 118 A CB -0.639 18.534 19.000 0.288 0.000 0.823 118 A HN 0.352 nan 8.150 nan 0.000 0.442 119 L N -0.517 120.813 121.223 0.178 0.000 2.083 119 L HA -0.176 4.164 4.340 0.000 0.000 0.209 119 L C 2.496 179.450 176.870 0.141 0.000 1.083 119 L CA 1.084 56.023 54.840 0.165 0.000 0.752 119 L CB -0.534 41.543 42.059 0.031 0.000 0.899 119 L HN 0.389 nan 8.230 nan 0.000 0.433 120 I N -0.430 120.217 120.570 0.128 0.000 2.142 120 I HA -0.254 3.916 4.170 0.000 0.000 0.240 120 I C 2.563 178.779 176.117 0.164 0.000 1.078 120 I CA 1.164 62.551 61.300 0.145 0.000 1.343 120 I CB -0.305 37.810 38.000 0.193 0.000 1.046 120 I HN 0.267 nan 8.210 nan 0.000 0.405 121 E N 0.796 121.106 120.200 0.184 0.000 2.204 121 E HA -0.155 4.196 4.350 0.000 0.000 0.195 121 E C 2.149 178.827 176.600 0.131 0.000 0.990 121 E CA 1.175 57.670 56.400 0.158 0.000 0.821 121 E CB -0.434 29.360 29.700 0.156 0.000 0.750 121 E HN 0.574 nan 8.360 nan 0.000 0.477 122 G N 0.432 109.326 108.800 0.158 0.000 2.559 122 G HA2 0.124 4.084 3.960 0.000 0.000 0.216 122 G HA3 0.124 4.084 3.960 0.000 0.000 0.216 122 G C 0.750 175.741 174.900 0.152 0.000 1.126 122 G CA 0.737 45.931 45.100 0.157 0.000 0.778 122 G HN 0.525 nan 8.290 nan 0.000 0.543 126 Y N 1.022 121.305 120.300 -0.029 0.000 2.228 126 Y HA -0.239 4.311 4.550 0.000 0.000 0.285 126 Y C 1.089 176.940 175.900 -0.081 0.000 1.178 126 Y CA 2.017 60.082 58.100 -0.059 0.000 1.202 126 Y CB -0.076 38.344 38.460 -0.066 0.000 0.974 126 Y HN 0.717 nan 8.280 nan 0.000 0.527 127 E N 0.486 120.149 120.200 -0.895 0.000 2.106 127 E HA -0.177 4.173 4.350 0.000 0.000 0.192 127 E C 1.676 178.090 176.600 -0.310 0.000 0.984 127 E CA 1.255 57.219 56.400 -0.725 0.000 0.806 127 E CB -0.182 29.196 29.700 -0.538 0.000 0.750 127 E HN 0.597 nan 8.360 nan 0.000 0.458 128 D N 0.841 121.117 120.400 -0.207 0.000 2.144 128 D HA -0.125 4.515 4.640 0.000 0.000 0.199 128 D C 1.924 178.180 176.300 -0.074 0.000 0.984 128 D CA 1.307 55.237 54.000 -0.116 0.000 0.834 128 D CB -0.237 40.491 40.800 -0.120 0.000 0.955 128 D HN 0.197 nan 8.370 nan 0.000 0.465 129 A N 0.708 123.477 122.820 -0.085 0.000 1.930 129 A HA -0.082 4.238 4.320 0.000 0.000 0.217 129 A C 2.504 180.126 177.584 0.063 0.000 1.175 129 A CA 0.883 52.912 52.037 -0.013 0.000 0.627 129 A CB -0.538 18.462 19.000 -0.001 0.000 0.815 129 A HN 0.140 nan 8.150 nan 0.000 0.443 130 V N -0.007 119.872 119.914 -0.058 0.000 2.379 130 V HA -0.212 3.908 4.120 0.000 0.000 0.245 130 V C 2.702 178.881 176.094 0.141 0.000 1.044 130 V CA 1.819 64.098 62.300 -0.035 0.000 1.036 130 V CB -0.685 30.977 31.823 -0.268 0.000 0.664 130 V HN 0.524 nan 8.190 nan 0.000 0.453 131 Q N -0.753 119.083 119.800 0.061 0.000 2.016 131 Q HA -0.184 4.157 4.340 0.000 0.000 0.200 131 Q C 2.165 178.243 176.000 0.130 0.000 0.978 131 Q CA 1.779 57.628 55.803 0.076 0.000 0.833 131 Q CB -0.722 28.034 28.738 0.030 0.000 0.895 131 Q HN 0.595 nan 8.270 nan 0.000 0.427 132 F N 1.350 121.292 119.950 -0.013 0.000 2.087 132 F HA -0.262 4.266 4.527 0.000 0.000 0.299 132 F C 2.168 177.990 175.800 0.037 0.000 1.100 132 F CA 1.427 59.418 58.000 -0.014 0.000 1.226 132 F CB -0.213 38.748 39.000 -0.066 0.000 0.983 132 F HN -0.004 nan 8.300 nan 0.000 0.479 133 I N -0.623 120.106 120.570 0.265 0.000 2.286 133 I HA -0.236 3.934 4.170 0.000 0.000 0.245 133 I C 2.455 178.614 176.117 0.070 0.000 1.104 133 I CA 1.010 62.417 61.300 0.178 0.000 1.397 133 I CB -0.452 37.729 38.000 0.301 0.000 1.072 133 I HN 0.030 nan 8.210 nan 0.000 0.417 134 R N 0.430 121.005 120.500 0.126 0.000 2.120 134 R HA -0.237 4.103 4.340 0.000 0.000 0.234 134 R C 2.229 178.524 176.300 -0.009 0.000 1.123 134 R CA 1.307 57.442 56.100 0.058 0.000 0.975 134 R CB -0.322 30.045 30.300 0.112 0.000 0.866 134 R HN 0.298 nan 8.270 nan 0.000 0.446 135 Q N 1.261 121.038 119.800 -0.037 0.000 2.234 135 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 135 Q C 1.036 176.977 176.000 -0.098 0.000 0.980 135 Q CA 1.782 57.535 55.803 -0.083 0.000 0.869 135 Q CB 0.214 28.862 28.738 -0.151 0.000 0.912 135 Q HN 0.053 nan 8.270 nan 0.000 0.436 136 K N -1.256 119.082 120.400 -0.104 0.000 2.335 136 K HA 0.216 4.536 4.320 0.000 0.000 0.195 136 K C -0.085 176.474 176.600 -0.068 0.000 1.058 136 K CA 0.249 56.482 56.287 -0.090 0.000 0.988 136 K CB 0.751 33.191 32.500 -0.100 0.000 0.880 136 K HN -0.121 nan 8.250 nan 0.000 0.513 137 R N 0.679 121.138 120.500 -0.070 0.000 2.467 137 R HA 0.294 4.634 4.340 0.000 0.000 0.299 137 R C 0.021 176.274 176.300 -0.078 0.000 1.120 137 R CA -0.217 55.832 56.100 -0.085 0.000 0.940 137 R CB 0.153 30.381 30.300 -0.121 0.000 1.161 137 R HN -0.066 nan 8.270 nan 0.000 0.506 138 R N 1.886 122.351 120.500 -0.059 0.000 2.154 138 R HA -0.154 4.186 4.340 0.000 0.000 0.236 138 R C 0.968 177.246 176.300 -0.036 0.000 1.121 138 R CA 2.189 58.265 56.100 -0.039 0.000 0.915 138 R CB -0.342 29.937 30.300 -0.034 0.000 0.856 138 R HN 0.640 nan 8.270 nan 0.000 0.431 139 G N -0.839 107.927 108.800 -0.056 0.000 3.639 139 G HA2 0.322 4.282 3.960 0.000 0.000 0.279 139 G HA3 0.322 4.282 3.960 0.000 0.000 0.279 139 G C 0.813 175.645 174.900 -0.113 0.000 1.312 139 G CA 0.270 45.340 45.100 -0.050 0.000 1.355 139 G HN 0.392 nan 8.290 nan 0.000 0.595 140 A N 0.073 122.774 122.820 -0.200 0.000 2.076 140 A HA 0.291 4.611 4.320 0.000 0.000 0.220 140 A C 0.424 177.501 177.584 -0.846 0.000 1.160 140 A CA 0.705 52.412 52.037 -0.550 0.000 0.653 140 A CB -0.225 18.347 19.000 -0.714 0.000 0.801 140 A HN 0.382 nan 8.150 nan 0.000 0.455 141 F N -1.709 118.255 119.950 0.023 0.000 2.613 141 F HA 0.452 4.979 4.527 0.000 0.000 0.310 141 F C -0.103 175.717 175.800 0.035 0.000 1.085 141 F CA -1.205 56.818 58.000 0.037 0.000 0.945 141 F CB 1.476 40.513 39.000 0.062 0.000 1.298 141 F HN 0.164 nan 8.300 nan 0.000 0.455 142 N N -1.065 117.780 118.700 0.242 0.000 2.525 142 N HA 0.434 5.174 4.740 0.000 0.000 0.288 142 N C 0.175 175.771 175.510 0.143 0.000 1.242 142 N CA -0.688 52.448 53.050 0.144 0.000 0.905 142 N CB 0.680 39.221 38.487 0.091 0.000 1.258 142 N HN 0.395 nan 8.380 nan 0.000 0.551 143 S N 0.133 115.892 115.700 0.098 0.000 2.377 143 S HA -0.233 4.237 4.470 0.000 0.000 0.224 143 S C 1.365 176.020 174.600 0.092 0.000 1.042 143 S CA 1.541 59.791 58.200 0.085 0.000 1.086 143 S CB -0.539 62.697 63.200 0.061 0.000 0.995 143 S HN 0.597 nan 8.310 nan 0.000 0.428 144 K N 0.803 121.254 120.400 0.085 0.000 2.044 144 K HA -0.221 4.099 4.320 0.000 0.000 0.210 144 K C 2.540 179.221 176.600 0.135 0.000 1.049 144 K CA 1.741 58.082 56.287 0.091 0.000 0.927 144 K CB -0.284 32.257 32.500 0.068 0.000 0.713 144 K HN 0.329 nan 8.250 nan 0.000 0.443 145 Q N 0.759 120.654 119.800 0.159 0.000 2.084 145 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 145 Q C 2.158 178.268 176.000 0.184 0.000 0.978 145 Q CA 1.262 57.201 55.803 0.227 0.000 0.844 145 Q CB -0.081 28.844 28.738 0.311 0.000 0.898 145 Q HN 0.266 nan 8.270 nan 0.000 0.426 146 L N -0.360 120.938 121.223 0.125 0.000 1.989 146 L HA -0.250 4.090 4.340 0.000 0.000 0.211 146 L C 2.023 178.915 176.870 0.036 0.000 1.071 146 L CA 0.932 55.812 54.840 0.067 0.000 0.749 146 L CB -0.422 41.694 42.059 0.094 0.000 0.890 146 L HN 0.291 nan 8.230 nan 0.000 0.431 147 L N -1.206 120.045 121.223 0.046 0.000 2.079 147 L HA -0.285 4.055 4.340 0.000 0.000 0.210 147 L C 2.375 179.218 176.870 -0.046 0.000 1.081 147 L CA 1.756 56.593 54.840 -0.006 0.000 0.752 147 L CB -1.177 40.902 42.059 0.033 0.000 0.896 147 L HN 0.230 nan 8.230 nan 0.000 0.433 148 Y N -0.045 120.220 120.300 -0.058 0.000 2.128 148 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 148 Y C 2.271 178.115 175.900 -0.092 0.000 1.154 148 Y CA 1.578 59.647 58.100 -0.052 0.000 1.149 148 Y CB -0.379 38.072 38.460 -0.016 0.000 0.976 148 Y HN 0.082 nan 8.280 nan 0.000 0.505 149 L N 0.235 121.245 121.223 -0.353 0.000 2.201 149 L HA -0.140 4.200 4.340 0.000 0.000 0.212 149 L C 2.517 178.957 176.870 -0.717 0.000 1.105 149 L CA 1.573 56.146 54.840 -0.445 0.000 0.775 149 L CB -0.515 41.457 42.059 -0.146 0.000 0.913 149 L HN 0.328 nan 8.230 nan 0.000 0.440 150 E N 0.767 120.425 120.200 -0.903 0.000 2.106 150 E HA -0.206 4.144 4.350 0.000 0.000 0.192 150 E C 1.878 178.082 176.600 -0.659 0.000 0.984 150 E CA 1.075 56.681 56.400 -1.322 0.000 0.806 150 E CB 0.219 29.504 29.700 -0.691 0.000 0.750 150 E HN 0.418 nan 8.360 nan 0.000 0.458 151 K N -0.414 119.739 120.400 -0.412 0.000 2.361 151 K HA -0.050 4.270 4.320 0.000 0.000 0.196 151 K C 0.251 176.708 176.600 -0.238 0.000 1.039 151 K CA -0.201 55.931 56.287 -0.259 0.000 1.001 151 K CB -0.012 32.391 32.500 -0.161 0.000 0.795 151 K HN 0.126 nan 8.250 nan 0.000 0.495 152 Y N 3.116 123.152 120.300 -0.440 0.000 2.712 152 Y HA -0.104 4.446 4.550 0.000 0.000 0.333 152 Y C -0.335 175.441 175.900 -0.208 0.000 1.225 152 Y CA 0.041 57.924 58.100 -0.362 0.000 1.499 152 Y CB 0.416 38.593 38.460 -0.472 0.000 1.288 152 Y HN -0.106 nan 8.280 nan 0.000 0.575 153 R N 7.583 127.524 120.500 -0.931 0.000 2.360 153 R HA 0.307 4.648 4.340 0.000 0.000 0.318 153 R C -2.654 173.105 176.300 -0.902 0.000 0.950 153 R CA -2.048 53.651 56.100 -0.669 0.000 0.837 153 R CB 1.039 31.120 30.300 -0.366 0.000 1.165 153 R HN 0.526 nan 8.270 nan 0.000 0.458 154 P HA 0.066 nan 4.420 nan 0.000 0.273 154 P C -0.655 176.560 177.300 -0.142 0.000 1.319 154 P CA -0.099 62.850 63.100 -0.251 0.000 0.885 154 P CB 0.798 32.491 31.700 -0.012 0.000 1.015 155 K N 0.000 120.329 120.400 -0.118 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 155 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543