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 1j40_1_G 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 -0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 3.968 125.205 121.223 0.024 0.000 2.361 2 L HA 0.444 4.784 4.340 0.000 0.000 0.278 2 L C 1.013 177.897 176.870 0.023 0.000 1.113 2 L CA 0.206 55.069 54.840 0.038 0.000 0.849 2 L CB 1.324 43.426 42.059 0.072 0.000 1.155 2 L HN 0.904 nan 8.230 nan 0.000 0.452 3 S N 3.188 118.898 115.700 0.016 0.000 2.624 3 S HA 0.304 4.774 4.470 0.000 0.000 0.263 3 S C -1.818 172.785 174.600 0.006 0.000 1.287 3 S CA -1.158 57.047 58.200 0.008 0.000 0.990 3 S CB 1.055 64.257 63.200 0.003 0.000 0.950 3 S HN 0.386 nan 8.310 nan 0.000 0.561 4 P HA -0.065 nan 4.420 nan 0.000 0.215 4 P C 1.592 178.889 177.300 -0.005 0.000 1.153 4 P CA 1.981 65.080 63.100 -0.001 0.000 0.853 4 P CB -0.281 31.418 31.700 -0.002 0.000 0.788 5 A N -0.163 122.654 122.820 -0.005 0.000 1.902 5 A HA -0.228 4.092 4.320 0.000 0.000 0.217 5 A C 2.029 179.608 177.584 -0.009 0.000 1.181 5 A CA 2.016 54.048 52.037 -0.008 0.000 0.623 5 A CB -1.427 17.567 19.000 -0.008 0.000 0.818 5 A HN 0.097 nan 8.150 nan 0.000 0.443 6 D N -0.056 120.342 120.400 -0.003 0.000 2.104 6 D HA -0.156 4.485 4.640 0.000 0.000 0.194 6 D C 1.929 178.219 176.300 -0.017 0.000 0.994 6 D CA 1.614 55.615 54.000 0.002 0.000 0.830 6 D CB -0.258 40.558 40.800 0.025 0.000 0.959 6 D HN 0.527 nan 8.370 nan 0.000 0.452 7 K N -0.035 120.355 120.400 -0.018 0.000 2.057 7 K HA -0.044 4.276 4.320 0.000 0.000 0.206 7 K C 2.240 178.808 176.600 -0.054 0.000 1.050 7 K CA 1.094 57.355 56.287 -0.043 0.000 0.935 7 K CB -0.153 32.335 32.500 -0.021 0.000 0.715 7 K HN 0.017 nan 8.250 nan 0.000 0.439 8 T N 1.514 116.050 114.554 -0.031 0.000 2.746 8 T HA -0.102 4.248 4.350 0.000 0.000 0.267 8 T C 1.560 176.246 174.700 -0.024 0.000 1.039 8 T CA 1.357 63.443 62.100 -0.024 0.000 1.142 8 T CB -0.258 68.601 68.868 -0.014 0.000 0.866 8 T HN 0.190 nan 8.240 nan 0.000 0.444 9 N N 0.897 119.583 118.700 -0.023 0.000 2.120 9 N HA -0.064 4.676 4.740 0.000 0.000 0.188 9 N C 1.969 177.467 175.510 -0.019 0.000 1.024 9 N CA 0.771 53.812 53.050 -0.015 0.000 0.852 9 N CB -0.811 37.667 38.487 -0.014 0.000 1.003 9 N HN 0.201 nan 8.380 nan 0.000 0.424 10 V N 1.528 121.398 119.914 -0.074 0.000 2.307 10 V HA -0.193 3.927 4.120 0.000 0.000 0.245 10 V C 2.180 178.220 176.094 -0.090 0.000 1.045 10 V CA 1.498 63.704 62.300 -0.157 0.000 1.024 10 V CB -0.368 31.183 31.823 -0.453 0.000 0.651 10 V HN 0.295 nan 8.190 nan 0.000 0.449 11 K N 0.117 120.465 120.400 -0.086 0.000 2.063 11 K HA -0.161 4.159 4.320 0.000 0.000 0.208 11 K C 2.283 178.904 176.600 0.036 0.000 1.048 11 K CA 1.531 57.808 56.287 -0.018 0.000 0.928 11 K CB -0.420 32.060 32.500 -0.032 0.000 0.713 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.403 124.236 122.820 0.023 0.000 1.855 12 A HA -0.112 4.208 4.320 0.000 0.000 0.215 12 A C 2.375 179.994 177.584 0.058 0.000 1.191 12 A CA 1.883 53.939 52.037 0.032 0.000 0.613 12 A CB -0.807 18.206 19.000 0.022 0.000 0.829 12 A HN 0.333 nan 8.150 nan 0.000 0.442 13 A N -1.691 121.180 122.820 0.085 0.000 1.873 13 A HA -0.176 4.144 4.320 0.000 0.000 0.215 13 A C 2.175 179.851 177.584 0.154 0.000 1.186 13 A CA 1.354 53.468 52.037 0.127 0.000 0.616 13 A CB -0.929 18.173 19.000 0.169 0.000 0.823 13 A HN 0.824 nan 8.150 nan 0.000 0.442 14 W N 0.788 122.084 121.300 -0.005 0.000 2.402 14 W HA -0.095 4.565 4.660 0.000 0.000 0.286 14 W C 2.052 178.575 176.519 0.007 0.000 1.221 14 W CA 1.251 58.599 57.345 0.005 0.000 1.257 14 W CB -0.280 29.149 29.460 -0.050 0.000 1.120 14 W HN 0.403 nan 8.180 nan 0.000 0.551 15 G N 0.884 109.729 108.800 0.075 0.000 2.422 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 15 G C 1.572 176.433 174.900 -0.065 0.000 1.146 15 G CA 0.678 45.777 45.100 -0.001 0.000 0.769 15 G HN 0.032 nan 8.290 nan 0.000 0.547 16 K N 0.365 120.737 120.400 -0.047 0.000 2.217 16 K HA 0.067 4.387 4.320 0.000 0.000 0.202 16 K C 2.580 179.126 176.600 -0.089 0.000 1.051 16 K CA 0.305 56.568 56.287 -0.040 0.000 0.952 16 K CB -0.502 32.000 32.500 0.003 0.000 0.736 16 K HN 0.290 nan 8.250 nan 0.000 0.453 17 V N 0.717 120.503 119.914 -0.214 0.000 2.287 17 V HA -0.234 3.886 4.120 0.000 0.000 0.248 17 V C 1.911 177.798 176.094 -0.346 0.000 1.053 17 V CA 1.880 63.958 62.300 -0.370 0.000 1.027 17 V CB -1.210 30.096 31.823 -0.862 0.000 0.646 17 V HN 0.575 nan 8.190 nan 0.000 0.447 18 G N 0.261 108.874 108.800 -0.310 0.000 2.685 18 G HA2 -0.405 3.555 3.960 0.000 0.000 0.329 18 G HA3 -0.405 3.555 3.960 0.000 0.000 0.329 18 G C 1.191 175.944 174.900 -0.245 0.000 1.271 18 G CA 1.038 46.015 45.100 -0.206 0.000 1.003 18 G HN 1.190 nan 8.290 nan 0.000 0.549 19 A N -1.110 121.559 122.820 -0.251 0.000 2.168 19 A HA 0.139 4.459 4.320 0.000 0.000 0.215 19 A C 1.792 179.093 177.584 -0.472 0.000 1.152 19 A CA 1.908 53.749 52.037 -0.326 0.000 0.716 19 A CB -0.460 18.338 19.000 -0.336 0.000 0.794 19 A HN 0.724 nan 8.150 nan 0.000 0.465 20 H N -0.926 117.845 119.070 -0.499 0.000 2.548 20 H HA 0.234 4.790 4.556 0.000 0.000 0.265 20 H C 2.347 177.177 175.328 -0.831 0.000 0.969 20 H CA 0.581 56.160 56.048 -0.783 0.000 1.155 20 H CB -0.088 28.827 29.762 -1.411 0.000 1.394 20 H HN 0.552 nan 8.280 nan 0.000 0.570 21 A N 1.346 123.874 122.820 -0.487 0.000 1.894 21 A HA -0.270 4.050 4.320 0.000 0.000 0.220 21 A C 2.776 180.282 177.584 -0.131 0.000 1.237 21 A CA 2.207 54.050 52.037 -0.322 0.000 0.660 21 A CB -1.362 17.552 19.000 -0.143 0.000 0.835 21 A HN 0.484 nan 8.150 nan 0.000 0.461 22 G N -0.995 107.743 108.800 -0.104 0.000 2.446 22 G HA2 -0.294 3.667 3.960 0.000 0.000 0.217 22 G HA3 -0.294 3.667 3.960 0.000 0.000 0.217 22 G C 1.503 176.393 174.900 -0.018 0.000 1.168 22 G CA 1.238 46.318 45.100 -0.033 0.000 0.771 22 G HN 0.743 nan 8.290 nan 0.000 0.551 23 E N -0.608 119.554 120.200 -0.064 0.000 2.085 23 E HA -0.199 4.152 4.350 0.000 0.000 0.194 23 E C 2.182 178.871 176.600 0.149 0.000 0.994 23 E CA 1.031 57.443 56.400 0.019 0.000 0.801 23 E CB -0.241 29.462 29.700 0.006 0.000 0.743 23 E HN 0.491 nan 8.360 nan 0.000 0.453 24 Y N 0.149 120.393 120.300 -0.093 0.000 2.242 24 Y HA 0.024 4.575 4.550 0.000 0.000 0.291 24 Y C 2.548 178.438 175.900 -0.016 0.000 1.137 24 Y CA 0.951 58.989 58.100 -0.103 0.000 1.181 24 Y CB -1.268 37.081 38.460 -0.186 0.000 0.989 24 Y HN 0.174 nan 8.280 nan 0.000 0.527 25 G N -0.191 108.710 108.800 0.167 0.000 2.421 25 G HA2 -0.209 3.752 3.960 0.000 0.000 0.216 25 G HA3 -0.209 3.752 3.960 0.000 0.000 0.216 25 G C 1.984 176.901 174.900 0.029 0.000 1.171 25 G CA 1.291 46.454 45.100 0.106 0.000 0.775 25 G HN 0.442 nan 8.290 nan 0.000 0.543 26 A N 0.669 123.513 122.820 0.039 0.000 1.902 26 A HA -0.052 4.268 4.320 0.000 0.000 0.217 26 A C 2.162 179.758 177.584 0.020 0.000 1.181 26 A CA 2.069 54.121 52.037 0.025 0.000 0.623 26 A CB -0.496 18.525 19.000 0.036 0.000 0.818 26 A HN 0.501 nan 8.150 nan 0.000 0.443 27 E N -0.120 120.114 120.200 0.056 0.000 2.077 27 E HA -0.140 4.211 4.350 0.000 0.000 0.193 27 E C 2.119 178.714 176.600 -0.008 0.000 0.989 27 E CA 1.103 57.536 56.400 0.055 0.000 0.800 27 E CB -0.269 29.490 29.700 0.099 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 0.942 123.753 122.820 -0.016 0.000 1.933 28 A HA -0.135 4.186 4.320 0.000 0.000 0.218 28 A C 2.197 179.685 177.584 -0.160 0.000 1.175 28 A CA 1.074 53.076 52.037 -0.058 0.000 0.628 28 A CB -0.603 18.392 19.000 -0.008 0.000 0.814 28 A HN 0.305 nan 8.150 nan 0.000 0.444 29 L N -0.889 120.193 121.223 -0.235 0.000 2.017 29 L HA -0.216 4.124 4.340 0.000 0.000 0.208 29 L C 2.676 179.089 176.870 -0.761 0.000 1.073 29 L CA 1.929 56.431 54.840 -0.564 0.000 0.745 29 L CB -0.501 41.279 42.059 -0.464 0.000 0.894 29 L HN 0.582 nan 8.230 nan 0.000 0.432 30 E N 0.332 120.375 120.200 -0.262 0.000 2.077 30 E HA -0.240 4.110 4.350 0.000 0.000 0.193 30 E C 2.357 178.929 176.600 -0.046 0.000 0.989 30 E CA 1.099 57.487 56.400 -0.019 0.000 0.800 30 E CB 0.095 29.873 29.700 0.131 0.000 0.746 30 E HN 0.342 nan 8.360 nan 0.000 0.452 31 R N -0.013 120.440 120.500 -0.077 0.000 2.105 31 R HA -0.150 4.190 4.340 0.000 0.000 0.239 31 R C 2.534 178.809 176.300 -0.042 0.000 1.135 31 R CA 1.759 57.825 56.100 -0.056 0.000 0.967 31 R CB -0.338 29.924 30.300 -0.062 0.000 0.861 31 R HN 0.353 nan 8.270 nan 0.000 0.442 32 M N -0.016 119.530 119.600 -0.091 0.000 2.099 32 M HA -0.150 4.330 4.480 0.000 0.000 0.262 32 M C 1.360 177.725 176.300 0.109 0.000 1.067 32 M CA 1.719 57.046 55.300 0.044 0.000 1.124 32 M CB -0.004 32.529 32.600 -0.112 0.000 1.353 32 M HN 0.012 nan 8.290 nan 0.000 0.410 33 F N 0.843 120.844 119.950 0.086 0.000 2.134 33 F HA -0.176 4.351 4.527 0.000 0.000 0.299 33 F C 2.124 177.954 175.800 0.050 0.000 1.097 33 F CA 1.240 59.281 58.000 0.068 0.000 1.264 33 F CB -1.191 37.818 39.000 0.014 0.000 1.001 33 F HN 0.162 nan 8.300 nan 0.000 0.479 34 L N -1.493 119.843 121.223 0.189 0.000 2.095 34 L HA -0.117 4.224 4.340 0.000 0.000 0.204 34 L C 2.345 179.194 176.870 -0.035 0.000 1.080 34 L CA 1.142 56.026 54.840 0.073 0.000 0.759 34 L CB -0.851 41.230 42.059 0.038 0.000 0.914 34 L HN 0.016 nan 8.230 nan 0.000 0.439 35 S N -0.632 114.979 115.700 -0.148 0.000 2.395 35 S HA 0.043 4.513 4.470 0.000 0.000 0.225 35 S C 0.362 174.573 174.600 -0.648 0.000 1.027 35 S CA 0.814 58.722 58.200 -0.487 0.000 0.965 35 S CB 0.032 62.765 63.200 -0.778 0.000 0.812 35 S HN 0.175 nan 8.310 nan 0.000 0.482 36 F N 1.368 121.378 119.950 0.101 0.000 2.550 36 F HA 0.389 4.916 4.527 0.000 0.000 0.348 36 F C -2.122 173.765 175.800 0.144 0.000 1.219 36 F CA -2.575 55.490 58.000 0.108 0.000 1.203 36 F CB 1.159 40.222 39.000 0.105 0.000 1.436 36 F HN -0.041 nan 8.300 nan 0.000 0.541 37 P HA -0.163 nan 4.420 nan 0.000 0.221 37 P C 1.641 179.062 177.300 0.202 0.000 1.145 37 P CA 1.521 64.737 63.100 0.193 0.000 0.795 37 P CB -0.240 31.529 31.700 0.115 0.000 0.775 38 T N -2.571 112.108 114.554 0.208 0.000 2.897 38 T HA -0.163 4.187 4.350 0.000 0.000 0.271 38 T C 1.726 176.565 174.700 0.231 0.000 1.084 38 T CA 2.050 64.253 62.100 0.172 0.000 1.123 38 T CB -1.844 67.118 68.868 0.156 0.000 0.865 38 T HN 0.278 nan 8.240 nan 0.000 0.496 39 T N 0.048 114.814 114.554 0.354 0.000 2.962 39 T HA 0.056 4.406 4.350 0.000 0.000 0.270 39 T C 1.755 176.817 174.700 0.603 0.000 1.088 39 T CA 0.586 63.000 62.100 0.523 0.000 1.127 39 T CB -0.458 68.712 68.868 0.504 0.000 0.883 39 T HN 0.472 nan 8.240 nan 0.000 0.493 40 K N 1.421 122.055 120.400 0.391 0.000 2.362 40 K HA -0.049 4.272 4.320 0.000 0.000 0.200 40 K C 2.546 179.225 176.600 0.132 0.000 1.046 40 K CA 1.480 57.893 56.287 0.211 0.000 0.952 40 K CB -0.456 32.069 32.500 0.043 0.000 0.753 40 K HN 0.681 nan 8.250 nan 0.000 0.466 41 T N -1.669 112.903 114.554 0.029 0.000 2.977 41 T HA -0.160 4.190 4.350 0.000 0.000 0.271 41 T C 1.444 175.947 174.700 -0.329 0.000 1.105 41 T CA 0.898 62.886 62.100 -0.187 0.000 1.116 41 T CB -0.313 68.359 68.868 -0.326 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N 0.077 120.367 120.300 -0.015 0.000 2.511 42 Y HA 0.406 4.956 4.550 0.000 0.000 0.279 42 Y C 0.510 176.012 175.900 -0.662 0.000 1.157 42 Y CA -0.817 57.085 58.100 -0.329 0.000 1.300 42 Y CB -0.014 38.183 38.460 -0.438 0.000 1.052 42 Y HN 0.264 nan 8.280 nan 0.000 0.529 43 F N -0.090 119.825 119.950 -0.058 0.000 2.818 43 F HA 0.340 4.867 4.527 0.000 0.000 0.369 43 F C -1.759 173.906 175.800 -0.226 0.000 1.327 43 F CA -2.004 55.795 58.000 -0.334 0.000 1.211 43 F CB 0.472 39.119 39.000 -0.588 0.000 1.036 43 F HN -0.117 nan 8.300 nan 0.000 0.510 44 P HA -0.172 nan 4.420 nan 0.000 0.223 44 P C 1.217 178.599 177.300 0.135 0.000 1.151 44 P CA 1.512 64.659 63.100 0.077 0.000 0.787 44 P CB -0.155 31.576 31.700 0.052 0.000 0.788 45 H N -2.734 116.372 119.070 0.061 0.000 2.547 45 H HA 0.161 4.717 4.556 0.000 0.000 0.266 45 H C 0.022 175.573 175.328 0.371 0.000 0.988 45 H CA -0.344 55.796 56.048 0.152 0.000 1.147 45 H CB -0.715 29.117 29.762 0.116 0.000 1.365 45 H HN 0.004 nan 8.280 nan 0.000 0.589 46 F N 2.052 121.813 119.950 -0.314 0.000 2.425 46 F HA 0.222 4.749 4.527 0.000 0.000 0.331 46 F C 0.447 176.178 175.800 -0.115 0.000 1.085 46 F CA -1.950 55.923 58.000 -0.211 0.000 1.028 46 F CB 1.315 40.190 39.000 -0.208 0.000 1.177 46 F HN -0.013 nan 8.300 nan 0.000 0.487 47 D N 2.813 123.240 120.400 0.045 0.000 2.338 47 D HA 0.143 4.783 4.640 0.000 0.000 0.255 47 D C 0.383 176.685 176.300 0.003 0.000 1.237 47 D CA 0.229 54.231 54.000 0.004 0.000 0.883 47 D CB 0.473 41.253 40.800 -0.033 0.000 1.087 47 D HN 0.487 nan 8.370 nan 0.000 0.485 48 L N 2.467 123.683 121.223 -0.011 0.000 2.629 48 L HA 0.129 4.469 4.340 0.000 0.000 0.230 48 L C 0.819 177.699 176.870 0.017 0.000 1.151 48 L CA -0.288 54.526 54.840 -0.044 0.000 0.924 48 L CB -0.223 41.715 42.059 -0.202 0.000 1.137 48 L HN 0.215 nan 8.230 nan 0.000 0.457 49 S N -0.544 115.169 115.700 0.022 0.000 2.558 49 S HA -0.098 4.372 4.470 0.000 0.000 0.287 49 S C 0.261 174.910 174.600 0.082 0.000 1.321 49 S CA -0.086 58.145 58.200 0.051 0.000 1.048 49 S CB 0.057 63.275 63.200 0.029 0.000 0.844 49 S HN 0.314 nan 8.310 nan 0.000 0.512 50 H N 0.870 119.960 119.070 0.034 0.000 3.094 50 H HA 0.305 4.861 4.556 0.000 0.000 0.320 50 H C 1.391 176.737 175.328 0.029 0.000 1.000 50 H CA 1.532 57.604 56.048 0.039 0.000 1.413 50 H CB -0.245 29.535 29.762 0.031 0.000 1.405 50 H HN 0.825 nan 8.280 nan 0.000 0.586 51 G N 3.034 111.512 108.800 -0.538 0.000 2.176 51 G HA2 -0.325 3.636 3.960 0.000 0.000 0.253 51 G HA3 -0.325 3.636 3.960 0.000 0.000 0.253 51 G C 0.498 175.308 174.900 -0.150 0.000 0.979 51 G CA 0.410 45.298 45.100 -0.353 0.000 0.641 51 G HN 0.946 nan 8.290 nan 0.000 0.530 52 S N 0.499 116.141 115.700 -0.097 0.000 2.626 52 S HA 0.415 4.885 4.470 0.000 0.000 0.303 52 S C 1.959 176.506 174.600 -0.088 0.000 1.256 52 S CA 0.791 58.947 58.200 -0.074 0.000 1.069 52 S CB 0.701 63.871 63.200 -0.050 0.000 0.807 52 S HN 1.740 nan 8.310 nan 0.000 0.500 53 A N 4.813 127.574 122.820 -0.098 0.000 1.972 53 A HA -0.139 4.181 4.320 0.000 0.000 0.219 53 A C 2.155 179.658 177.584 -0.136 0.000 1.169 53 A CA 1.782 53.762 52.037 -0.095 0.000 0.635 53 A CB -0.607 18.343 19.000 -0.084 0.000 0.810 53 A HN 0.946 nan 8.150 nan 0.000 0.446 54 Q N -0.721 118.925 119.800 -0.257 0.000 2.079 54 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 54 Q C 2.119 177.941 176.000 -0.296 0.000 0.974 54 Q CA 1.574 57.072 55.803 -0.508 0.000 0.840 54 Q CB -0.249 27.806 28.738 -1.138 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.430 55 V N 1.298 121.152 119.914 -0.100 0.000 2.427 55 V HA -0.275 3.845 4.120 0.000 0.000 0.248 55 V C 2.237 178.409 176.094 0.130 0.000 1.051 55 V CA 1.880 64.288 62.300 0.181 0.000 1.048 55 V CB -0.517 31.431 31.823 0.209 0.000 0.666 55 V HN 0.330 nan 8.190 nan 0.000 0.456 56 K N 0.453 120.875 120.400 0.036 0.000 2.026 56 K HA -0.158 4.162 4.320 0.000 0.000 0.208 56 K C 2.161 178.794 176.600 0.056 0.000 1.048 56 K CA 1.787 58.090 56.287 0.026 0.000 0.929 56 K CB -0.615 31.877 32.500 -0.013 0.000 0.713 56 K HN 0.473 nan 8.250 nan 0.000 0.439 57 G N -0.136 108.697 108.800 0.056 0.000 2.402 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 57 G C 1.400 176.417 174.900 0.195 0.000 1.162 57 G CA 1.194 46.347 45.100 0.090 0.000 0.777 57 G HN 0.448 nan 8.290 nan 0.000 0.539 58 H N 1.050 120.214 119.070 0.157 0.000 2.357 58 H HA 0.019 4.575 4.556 0.000 0.000 0.301 58 H C 2.667 178.110 175.328 0.192 0.000 1.082 58 H CA 1.702 57.902 56.048 0.254 0.000 1.342 58 H CB -0.731 29.307 29.762 0.460 0.000 1.389 58 H HN 0.199 nan 8.280 nan 0.000 0.511 59 G N 0.433 109.264 108.800 0.051 0.000 2.440 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 59 G C 1.804 176.724 174.900 0.034 0.000 1.154 59 G CA 0.963 46.050 45.100 -0.021 0.000 0.767 59 G HN 0.485 nan 8.290 nan 0.000 0.552 60 K N 0.462 120.902 120.400 0.066 0.000 2.057 60 K HA -0.038 4.283 4.320 0.000 0.000 0.206 60 K C 2.484 179.146 176.600 0.103 0.000 1.050 60 K CA 1.299 57.630 56.287 0.074 0.000 0.935 60 K CB -0.148 32.388 32.500 0.059 0.000 0.715 60 K HN 0.223 nan 8.250 nan 0.000 0.439 61 K N 0.081 120.560 120.400 0.131 0.000 2.057 61 K HA -0.109 4.211 4.320 0.000 0.000 0.207 61 K C 1.991 178.676 176.600 0.143 0.000 1.049 61 K CA 1.477 57.860 56.287 0.159 0.000 0.931 61 K CB -0.054 32.586 32.500 0.234 0.000 0.714 61 K HN -0.020 nan 8.250 nan 0.000 0.440 62 V N 1.336 121.302 119.914 0.087 0.000 2.295 62 V HA -0.264 3.856 4.120 0.000 0.000 0.246 62 V C 2.350 178.519 176.094 0.125 0.000 1.049 62 V CA 2.093 64.433 62.300 0.068 0.000 1.024 62 V CB -0.698 31.088 31.823 -0.062 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 A N -0.100 122.824 122.820 0.172 0.000 1.902 63 A HA -0.251 4.069 4.320 0.000 0.000 0.217 63 A C 1.975 179.751 177.584 0.321 0.000 1.181 63 A CA 2.047 54.283 52.037 0.332 0.000 0.623 63 A CB -0.647 18.537 19.000 0.305 0.000 0.818 63 A HN 0.541 nan 8.150 nan 0.000 0.443 64 D N 0.046 120.572 120.400 0.210 0.000 2.178 64 D HA -0.022 4.618 4.640 0.000 0.000 0.201 64 D C 2.173 178.569 176.300 0.160 0.000 0.980 64 D CA 1.371 55.482 54.000 0.184 0.000 0.842 64 D CB -0.385 40.496 40.800 0.134 0.000 0.948 64 D HN 0.434 nan 8.370 nan 0.000 0.472 65 A N 0.548 123.449 122.820 0.135 0.000 1.933 65 A HA -0.105 4.215 4.320 0.000 0.000 0.218 65 A C 2.346 179.967 177.584 0.062 0.000 1.175 65 A CA 0.816 52.913 52.037 0.101 0.000 0.628 65 A CB -0.691 18.370 19.000 0.102 0.000 0.814 65 A HN 0.205 nan 8.150 nan 0.000 0.444 66 L N -0.813 120.425 121.223 0.025 0.000 2.093 66 L HA -0.149 4.191 4.340 0.000 0.000 0.208 66 L C 2.766 179.543 176.870 -0.155 0.000 1.085 66 L CA 1.672 56.426 54.840 -0.142 0.000 0.755 66 L CB -0.920 40.877 42.059 -0.436 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N -0.575 114.032 114.554 0.089 0.000 2.720 67 T HA -0.215 4.136 4.350 0.000 0.000 0.268 67 T C 1.700 176.487 174.700 0.146 0.000 1.037 67 T CA 1.854 64.090 62.100 0.228 0.000 1.144 67 T CB -0.351 68.745 68.868 0.380 0.000 0.864 67 T HN 0.291 nan 8.240 nan 0.000 0.444 68 N N 1.313 120.105 118.700 0.154 0.000 2.120 68 N HA -0.050 4.690 4.740 0.000 0.000 0.188 68 N C 1.891 177.545 175.510 0.241 0.000 1.024 68 N CA 1.504 54.678 53.050 0.208 0.000 0.852 68 N CB -0.450 38.133 38.487 0.160 0.000 1.003 68 N HN 0.366 nan 8.380 nan 0.000 0.424 69 A N -0.082 122.832 122.820 0.156 0.000 1.902 69 A HA -0.061 4.259 4.320 0.000 0.000 0.217 69 A C 2.429 180.156 177.584 0.239 0.000 1.181 69 A CA 1.583 53.730 52.037 0.184 0.000 0.623 69 A CB -0.911 18.162 19.000 0.121 0.000 0.818 69 A HN 0.173 nan 8.150 nan 0.000 0.443 70 V N -0.060 119.936 119.914 0.135 0.000 2.287 70 V HA -0.280 3.841 4.120 0.000 0.000 0.248 70 V C 3.017 179.099 176.094 -0.021 0.000 1.053 70 V CA 2.038 64.306 62.300 -0.054 0.000 1.027 70 V CB -1.222 30.487 31.823 -0.190 0.000 0.646 70 V HN 0.609 nan 8.190 nan 0.000 0.447 71 A N -1.077 121.737 122.820 -0.010 0.000 2.070 71 A HA -0.172 4.148 4.320 0.000 0.000 0.220 71 A C 1.439 178.801 177.584 -0.369 0.000 1.159 71 A CA 1.514 53.453 52.037 -0.163 0.000 0.656 71 A CB -0.570 18.328 19.000 -0.171 0.000 0.800 71 A HN 0.780 nan 8.150 nan 0.000 0.453 72 H N -2.214 116.882 119.070 0.044 0.000 2.528 72 H HA 0.298 4.854 4.556 0.000 0.000 0.256 72 H C 1.016 176.375 175.328 0.051 0.000 1.204 72 H CA 0.039 56.111 56.048 0.040 0.000 0.955 72 H CB 0.551 30.334 29.762 0.035 0.000 1.817 72 H HN 0.109 nan 8.280 nan 0.000 0.579 73 V N 0.198 120.181 119.914 0.114 0.000 2.568 73 V HA -0.212 3.908 4.120 0.000 0.000 0.253 73 V C 0.997 177.150 176.094 0.099 0.000 1.072 73 V CA 2.096 64.476 62.300 0.134 0.000 1.084 73 V CB 0.064 31.945 31.823 0.098 0.000 0.676 73 V HN 0.569 nan 8.190 nan 0.000 0.469 74 D N -0.709 119.736 120.400 0.075 0.000 2.340 74 D HA 0.100 4.740 4.640 0.000 0.000 0.217 74 D C 0.344 176.677 176.300 0.056 0.000 1.081 74 D CA 0.437 54.470 54.000 0.055 0.000 0.842 74 D CB 0.501 41.324 40.800 0.038 0.000 0.934 74 D HN 0.516 nan 8.370 nan 0.000 0.511 75 D N -0.284 120.165 120.400 0.081 0.000 3.007 75 D HA 0.156 4.796 4.640 0.000 0.000 0.363 75 D C 1.392 177.723 176.300 0.051 0.000 1.474 75 D CA -0.054 53.985 54.000 0.065 0.000 0.767 75 D CB 0.166 41.021 40.800 0.091 0.000 1.227 75 D HN -0.153 nan 8.370 nan 0.000 0.471 76 M N -0.084 119.540 119.600 0.040 0.000 2.132 76 M HA 0.033 4.513 4.480 0.000 0.000 0.263 76 M C -0.829 175.455 176.300 -0.026 0.000 1.065 76 M CA 1.397 56.706 55.300 0.014 0.000 1.122 76 M CB -1.013 31.584 32.600 -0.005 0.000 1.365 76 M HN 0.044 nan 8.290 nan 0.000 0.411 77 P HA -0.197 nan 4.420 nan 0.000 0.216 77 P C 1.013 178.293 177.300 -0.034 0.000 1.153 77 P CA 1.347 64.422 63.100 -0.041 0.000 0.858 77 P CB -0.346 31.333 31.700 -0.035 0.000 0.789 78 N N -0.452 118.231 118.700 -0.029 0.000 2.106 78 N HA -0.143 4.597 4.740 0.000 0.000 0.188 78 N C 1.663 177.132 175.510 -0.069 0.000 1.029 78 N CA 1.454 54.481 53.050 -0.038 0.000 0.848 78 N CB -0.361 38.108 38.487 -0.031 0.000 1.007 78 N HN -0.048 nan 8.380 nan 0.000 0.423 79 A N 1.325 124.085 122.820 -0.100 0.000 1.940 79 A HA -0.044 4.276 4.320 0.000 0.000 0.219 79 A C 2.011 179.542 177.584 -0.088 0.000 1.176 79 A CA 0.943 52.875 52.037 -0.176 0.000 0.631 79 A CB -0.440 18.430 19.000 -0.217 0.000 0.814 79 A HN 0.384 nan 8.150 nan 0.000 0.446 80 L N -0.692 120.501 121.223 -0.049 0.000 2.700 80 L HA 0.110 4.450 4.340 0.000 0.000 0.234 80 L C 2.191 179.055 176.870 -0.011 0.000 1.156 80 L CA 0.315 55.140 54.840 -0.025 0.000 0.946 80 L CB -0.006 42.028 42.059 -0.041 0.000 1.216 80 L HN 0.401 nan 8.230 nan 0.000 0.493 81 S N 1.028 116.719 115.700 -0.016 0.000 2.365 81 S HA -0.256 4.214 4.470 0.000 0.000 0.225 81 S C 2.198 176.813 174.600 0.025 0.000 1.039 81 S CA 1.860 60.060 58.200 -0.000 0.000 1.033 81 S CB 0.115 63.313 63.200 -0.003 0.000 0.887 81 S HN 0.547 nan 8.310 nan 0.000 0.447 82 A N 0.880 123.718 122.820 0.030 0.000 1.898 82 A HA 0.025 4.345 4.320 0.000 0.000 0.216 82 A C 2.123 179.752 177.584 0.075 0.000 1.181 82 A CA 1.531 53.598 52.037 0.050 0.000 0.620 82 A CB -0.800 18.226 19.000 0.043 0.000 0.819 82 A HN 0.535 nan 8.150 nan 0.000 0.442 83 L N 0.882 122.156 121.223 0.086 0.000 2.046 83 L HA -0.132 4.208 4.340 0.000 0.000 0.208 83 L C 2.789 179.780 176.870 0.203 0.000 1.077 83 L CA 2.703 57.638 54.840 0.157 0.000 0.747 83 L CB -0.640 41.513 42.059 0.156 0.000 0.896 83 L HN 0.516 nan 8.230 nan 0.000 0.432 84 S N -1.911 113.846 115.700 0.095 0.000 2.402 84 S HA -0.161 4.309 4.470 0.000 0.000 0.229 84 S C 1.728 176.357 174.600 0.049 0.000 1.021 84 S CA 1.000 59.237 58.200 0.061 0.000 0.974 84 S CB -0.654 62.533 63.200 -0.021 0.000 0.800 84 S HN 0.460 nan 8.310 nan 0.000 0.484 85 D N 1.576 122.001 120.400 0.043 0.000 2.097 85 D HA -0.024 4.616 4.640 0.000 0.000 0.195 85 D C 1.864 178.176 176.300 0.020 0.000 0.989 85 D CA 0.932 54.950 54.000 0.030 0.000 0.827 85 D CB -0.541 40.334 40.800 0.125 0.000 0.966 85 D HN 0.354 nan 8.370 nan 0.000 0.456 86 L N 0.568 121.835 121.223 0.074 0.000 2.046 86 L HA -0.156 4.184 4.340 0.000 0.000 0.208 86 L C 2.220 179.078 176.870 -0.020 0.000 1.077 86 L CA 1.773 56.634 54.840 0.035 0.000 0.747 86 L CB -0.511 41.563 42.059 0.025 0.000 0.896 86 L HN 0.161 nan 8.230 nan 0.000 0.432 87 H N -0.799 118.291 119.070 0.033 0.000 2.321 87 H HA -0.079 4.477 4.556 0.000 0.000 0.300 87 H C 2.068 177.360 175.328 -0.060 0.000 1.087 87 H CA 1.543 57.645 56.048 0.090 0.000 1.319 87 H CB -0.114 29.793 29.762 0.241 0.000 1.379 87 H HN 0.513 nan 8.280 nan 0.000 0.501 88 A N 0.743 123.530 122.820 -0.055 0.000 1.930 88 A HA -0.162 4.158 4.320 0.000 0.000 0.217 88 A C 1.747 179.058 177.584 -0.456 0.000 1.175 88 A CA 1.459 53.237 52.037 -0.432 0.000 0.627 88 A CB -0.261 18.434 19.000 -0.509 0.000 0.815 88 A HN 0.439 nan 8.150 nan 0.000 0.443 89 H N -2.479 116.542 119.070 -0.082 0.000 2.750 89 H HA 0.220 4.776 4.556 0.000 0.000 0.263 89 H C 1.691 176.967 175.328 -0.087 0.000 0.964 89 H CA 1.378 57.378 56.048 -0.081 0.000 1.205 89 H CB 0.548 30.285 29.762 -0.041 0.000 1.454 89 H HN 0.535 nan 8.280 nan 0.000 0.503 90 K N 0.553 120.949 120.400 -0.006 0.000 2.448 90 K HA 0.218 4.538 4.320 0.000 0.000 0.220 90 K C 1.892 178.434 176.600 -0.097 0.000 1.259 90 K CA 0.145 56.404 56.287 -0.047 0.000 0.810 90 K CB -0.190 32.283 32.500 -0.044 0.000 1.540 90 K HN -0.041 nan 8.250 nan 0.000 0.434 91 L N 0.982 122.121 121.223 -0.141 0.000 1.994 91 L HA -0.002 4.338 4.340 0.000 0.000 0.208 91 L C 0.516 177.328 176.870 -0.097 0.000 1.071 91 L CA 1.442 56.180 54.840 -0.170 0.000 0.745 91 L CB -0.424 41.447 42.059 -0.314 0.000 0.892 91 L HN 0.329 nan 8.230 nan 0.000 0.431 92 R N -0.935 119.505 120.500 -0.100 0.000 3.525 92 R HA -0.133 4.207 4.340 0.000 0.000 0.276 92 R C -0.498 175.828 176.300 0.043 0.000 1.116 92 R CA -0.135 55.878 56.100 -0.146 0.000 0.745 92 R CB -2.166 28.049 30.300 -0.142 0.000 1.185 92 R HN 0.119 nan 8.270 nan 0.000 0.454 93 V N 1.338 121.296 119.914 0.075 0.000 2.585 93 V HA -0.032 4.088 4.120 0.000 0.000 0.296 93 V C 1.257 177.499 176.094 0.247 0.000 1.035 93 V CA 0.089 62.294 62.300 -0.158 0.000 1.084 93 V CB 1.037 32.585 31.823 -0.457 0.000 0.953 93 V HN 0.183 nan 8.190 nan 0.000 0.483 94 D N 6.385 126.931 120.400 0.243 0.000 2.488 94 D HA 0.028 4.669 4.640 0.000 0.000 0.238 94 D C -1.536 174.947 176.300 0.306 0.000 1.138 94 D CA -1.171 53.012 54.000 0.305 0.000 0.873 94 D CB 1.804 42.760 40.800 0.260 0.000 1.183 94 D HN 0.269 nan 8.370 nan 0.000 0.458 95 P HA -0.184 nan 4.420 nan 0.000 0.217 95 P C 1.486 178.912 177.300 0.210 0.000 1.148 95 P CA 0.449 63.657 63.100 0.180 0.000 0.834 95 P CB 0.190 31.859 31.700 -0.052 0.000 0.783 96 V N -0.275 119.717 119.914 0.130 0.000 2.594 96 V HA -0.272 3.848 4.120 0.000 0.000 0.253 96 V C 1.513 177.630 176.094 0.039 0.000 1.069 96 V CA 2.195 64.535 62.300 0.066 0.000 1.082 96 V CB -1.214 30.636 31.823 0.044 0.000 0.680 96 V HN 0.121 nan 8.190 nan 0.000 0.469 97 N N -0.477 118.250 118.700 0.044 0.000 2.396 97 N HA -0.042 4.698 4.740 0.000 0.000 0.180 97 N C 1.463 176.871 175.510 -0.170 0.000 1.028 97 N CA 1.342 54.338 53.050 -0.090 0.000 0.893 97 N CB -0.278 38.116 38.487 -0.156 0.000 0.967 97 N HN 0.545 nan 8.380 nan 0.000 0.440 98 F N 1.410 121.310 119.950 -0.083 0.000 2.216 98 F HA -0.039 4.488 4.527 0.000 0.000 0.300 98 F C 1.978 177.725 175.800 -0.090 0.000 1.085 98 F CA 0.960 58.904 58.000 -0.094 0.000 1.326 98 F CB -0.113 38.804 39.000 -0.138 0.000 1.027 98 F HN -0.038 nan 8.300 nan 0.000 0.497 99 K N 0.185 120.624 120.400 0.065 0.000 2.148 99 K HA -0.083 4.237 4.320 0.000 0.000 0.204 99 K C 1.953 178.511 176.600 -0.069 0.000 1.050 99 K CA 1.038 57.323 56.287 -0.003 0.000 0.942 99 K CB -0.300 32.180 32.500 -0.034 0.000 0.724 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.419 121.530 121.223 -0.188 0.000 2.044 100 L HA -0.152 4.188 4.340 0.000 0.000 0.205 100 L C 2.381 179.212 176.870 -0.066 0.000 1.075 100 L CA 0.504 55.127 54.840 -0.361 0.000 0.747 100 L CB -0.468 41.233 42.059 -0.596 0.000 0.903 100 L HN 0.125 nan 8.230 nan 0.000 0.435 101 L N -0.340 120.851 121.223 -0.054 0.000 2.046 101 L HA -0.151 4.190 4.340 0.000 0.000 0.208 101 L C 2.619 179.508 176.870 0.031 0.000 1.077 101 L CA 1.690 56.519 54.840 -0.019 0.000 0.747 101 L CB -0.539 41.475 42.059 -0.075 0.000 0.896 101 L HN 0.084 nan 8.230 nan 0.000 0.432 102 S N -1.261 114.468 115.700 0.048 0.000 2.359 102 S HA -0.304 4.166 4.470 0.000 0.000 0.224 102 S C 1.956 176.629 174.600 0.122 0.000 1.035 102 S CA 1.572 59.820 58.200 0.079 0.000 1.018 102 S CB -0.670 62.575 63.200 0.074 0.000 0.876 102 S HN 0.771 nan 8.310 nan 0.000 0.448 103 H N 0.449 119.552 119.070 0.056 0.000 2.353 103 H HA -0.066 4.490 4.556 0.000 0.000 0.300 103 H C 2.062 177.451 175.328 0.101 0.000 1.090 103 H CA 1.801 57.907 56.048 0.097 0.000 1.327 103 H CB -0.690 29.140 29.762 0.114 0.000 1.383 103 H HN 0.380 nan 8.280 nan 0.000 0.508 104 C N -0.013 119.283 119.300 -0.006 0.000 2.446 104 C HA 0.017 4.477 4.460 0.000 0.000 0.279 104 C C 2.890 177.827 174.990 -0.087 0.000 1.366 104 C CA 0.531 59.500 59.018 -0.082 0.000 1.763 104 C CB -1.063 26.700 27.740 0.038 0.000 1.929 104 C HN 0.549 nan 8.230 nan 0.000 0.509 105 L N 0.225 121.441 121.223 -0.011 0.000 2.056 105 L HA -0.144 4.196 4.340 0.000 0.000 0.207 105 L C 2.550 179.432 176.870 0.020 0.000 1.078 105 L CA 1.378 56.248 54.840 0.050 0.000 0.749 105 L CB -0.539 41.595 42.059 0.125 0.000 0.901 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 L N -1.079 120.142 121.223 -0.004 0.000 2.042 106 L HA -0.217 4.123 4.340 0.000 0.000 0.210 106 L C 2.545 179.223 176.870 -0.321 0.000 1.076 106 L CA 0.968 55.788 54.840 -0.035 0.000 0.749 106 L CB -0.629 41.459 42.059 0.050 0.000 0.893 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.485 119.216 119.914 -0.355 0.000 2.343 107 V HA -0.295 3.825 4.120 0.000 0.000 0.247 107 V C 2.569 178.448 176.094 -0.358 0.000 1.051 107 V CA 2.389 64.450 62.300 -0.398 0.000 1.036 107 V CB -0.796 30.805 31.823 -0.371 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.487 114.891 114.554 -0.250 0.000 2.708 108 T HA -0.143 4.207 4.350 0.000 0.000 0.266 108 T C 1.879 176.414 174.700 -0.275 0.000 1.037 108 T CA 1.624 63.598 62.100 -0.209 0.000 1.146 108 T CB -0.311 68.487 68.868 -0.117 0.000 0.865 108 T HN 0.307 nan 8.240 nan 0.000 0.435 109 L N 0.739 121.813 121.223 -0.249 0.000 2.046 109 L HA -0.074 4.266 4.340 0.000 0.000 0.208 109 L C 3.075 179.695 176.870 -0.418 0.000 1.077 109 L CA 1.218 55.926 54.840 -0.220 0.000 0.747 109 L CB -0.719 41.354 42.059 0.024 0.000 0.896 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N 0.106 122.408 122.820 -0.863 0.000 1.933 110 A HA -0.157 4.163 4.320 0.000 0.000 0.218 110 A C 2.470 179.744 177.584 -0.517 0.000 1.175 110 A CA 1.730 53.117 52.037 -1.084 0.000 0.628 110 A CB -0.637 17.507 19.000 -1.426 0.000 0.814 110 A HN 0.407 nan 8.150 nan 0.000 0.444 111 A N -2.192 120.348 122.820 -0.467 0.000 2.066 111 A HA -0.070 4.250 4.320 0.000 0.000 0.218 111 A C 1.913 179.181 177.584 -0.527 0.000 1.157 111 A CA 1.347 53.114 52.037 -0.451 0.000 0.670 111 A CB -0.536 18.174 19.000 -0.484 0.000 0.804 111 A HN 0.665 nan 8.150 nan 0.000 0.453 112 H N -1.824 117.029 119.070 -0.362 0.000 2.855 112 H HA 0.335 4.891 4.556 0.000 0.000 0.259 112 H C -0.211 175.001 175.328 -0.193 0.000 0.972 112 H CA 0.365 56.213 56.048 -0.332 0.000 1.213 112 H CB 0.528 29.907 29.762 -0.638 0.000 1.451 112 H HN 0.312 nan 8.280 nan 0.000 0.484 113 L N 3.000 124.188 121.223 -0.059 0.000 2.637 113 L HA 0.212 4.552 4.340 0.000 0.000 0.241 113 L C -1.676 175.214 176.870 0.033 0.000 1.398 113 L CA -1.309 53.538 54.840 0.011 0.000 0.895 113 L CB 1.633 43.726 42.059 0.057 0.000 1.183 113 L HN -0.064 nan 8.230 nan 0.000 0.497 114 P HA -0.229 nan 4.420 nan 0.000 0.215 114 P C 1.455 178.796 177.300 0.069 0.000 1.157 114 P CA 1.603 64.718 63.100 0.025 0.000 0.868 114 P CB 0.492 32.187 31.700 -0.008 0.000 0.788 115 A N 0.053 122.905 122.820 0.052 0.000 1.930 115 A HA -0.163 4.157 4.320 0.000 0.000 0.217 115 A C 2.111 179.737 177.584 0.071 0.000 1.175 115 A CA 1.646 53.714 52.037 0.052 0.000 0.627 115 A CB -1.046 17.975 19.000 0.035 0.000 0.815 115 A HN 0.122 nan 8.150 nan 0.000 0.443 116 E N -1.342 118.913 120.200 0.092 0.000 2.216 116 E HA 0.052 4.402 4.350 0.000 0.000 0.192 116 E C 0.368 177.053 176.600 0.142 0.000 0.988 116 E CA 0.209 56.670 56.400 0.102 0.000 0.834 116 E CB -0.165 29.598 29.700 0.104 0.000 0.772 116 E HN 0.534 nan 8.360 nan 0.000 0.479 117 F N 2.561 122.522 119.950 0.017 0.000 2.666 117 F HA 0.096 4.623 4.527 0.000 0.000 0.362 117 F C 0.339 176.168 175.800 0.047 0.000 1.190 117 F CA -0.426 57.588 58.000 0.023 0.000 1.328 117 F CB -0.659 38.331 39.000 -0.017 0.000 1.682 117 F HN -0.188 nan 8.300 nan 0.000 0.623 118 T N 0.210 114.720 114.554 -0.074 0.000 2.788 118 T HA 0.215 4.565 4.350 0.000 0.000 0.287 118 T C -1.499 173.105 174.700 -0.160 0.000 1.007 118 T CA -1.496 60.562 62.100 -0.069 0.000 1.005 118 T CB 1.076 69.922 68.868 -0.036 0.000 1.012 118 T HN 0.078 nan 8.240 nan 0.000 0.530 119 P HA -0.079 nan 4.420 nan 0.000 0.216 119 P C 1.676 178.897 177.300 -0.133 0.000 1.153 119 P CA 1.670 64.708 63.100 -0.104 0.000 0.858 119 P CB -0.339 31.324 31.700 -0.062 0.000 0.789 120 A N -0.868 121.896 122.820 -0.094 0.000 1.930 120 A HA -0.133 4.187 4.320 0.000 0.000 0.217 120 A C 2.329 179.865 177.584 -0.080 0.000 1.175 120 A CA 1.665 53.656 52.037 -0.077 0.000 0.627 120 A CB -1.604 17.366 19.000 -0.049 0.000 0.815 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.483 119.370 119.914 -0.102 0.000 2.358 121 V HA -0.278 3.842 4.120 0.000 0.000 0.246 121 V C 2.388 178.405 176.094 -0.128 0.000 1.047 121 V CA 2.184 64.428 62.300 -0.093 0.000 1.035 121 V CB -1.074 30.703 31.823 -0.077 0.000 0.658 121 V HN 0.860 nan 8.190 nan 0.000 0.452 122 H N 0.449 119.220 119.070 -0.497 0.000 2.289 122 H HA -0.246 4.310 4.556 0.000 0.000 0.296 122 H C 2.256 177.480 175.328 -0.173 0.000 1.091 122 H CA 1.701 57.409 56.048 -0.567 0.000 1.274 122 H CB 0.046 29.315 29.762 -0.822 0.000 1.364 122 H HN 0.412 nan 8.280 nan 0.000 0.490 123 A N 0.105 122.881 122.820 -0.073 0.000 1.908 123 A HA -0.183 4.137 4.320 0.000 0.000 0.218 123 A C 2.612 180.209 177.584 0.021 0.000 1.181 123 A CA 1.873 53.872 52.037 -0.064 0.000 0.627 123 A CB -0.789 18.151 19.000 -0.100 0.000 0.818 123 A HN 0.520 nan 8.150 nan 0.000 0.445 124 S N -0.245 115.466 115.700 0.019 0.000 2.368 124 S HA -0.068 4.402 4.470 0.000 0.000 0.224 124 S C 1.828 176.497 174.600 0.115 0.000 1.029 124 S CA 1.384 59.613 58.200 0.049 0.000 0.988 124 S CB -0.436 62.774 63.200 0.018 0.000 0.838 124 S HN 0.498 nan 8.310 nan 0.000 0.462 125 L N 1.129 122.432 121.223 0.133 0.000 2.046 125 L HA -0.160 4.180 4.340 0.000 0.000 0.208 125 L C 2.370 179.390 176.870 0.250 0.000 1.077 125 L CA 1.358 56.330 54.840 0.220 0.000 0.747 125 L CB -0.521 41.683 42.059 0.241 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 D N 0.124 120.654 120.400 0.216 0.000 2.117 126 D HA -0.190 4.450 4.640 0.000 0.000 0.197 126 D C 2.178 178.549 176.300 0.119 0.000 0.987 126 D CA 1.344 55.454 54.000 0.183 0.000 0.829 126 D CB 0.157 41.070 40.800 0.189 0.000 0.961 126 D HN 0.109 nan 8.370 nan 0.000 0.460 127 K N -0.857 119.607 120.400 0.107 0.000 2.057 127 K HA -0.132 4.188 4.320 0.000 0.000 0.207 127 K C 2.090 178.742 176.600 0.085 0.000 1.049 127 K CA 0.953 57.283 56.287 0.072 0.000 0.931 127 K CB -0.344 32.195 32.500 0.064 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.440 128 F N 1.866 121.811 119.950 -0.009 0.000 2.102 128 F HA -0.160 4.367 4.527 0.000 0.000 0.298 128 F C 1.724 177.497 175.800 -0.046 0.000 1.105 128 F CA 1.348 59.328 58.000 -0.032 0.000 1.239 128 F CB -0.250 38.729 39.000 -0.035 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N 0.003 121.154 121.223 -0.121 0.000 2.131 129 L HA -0.162 4.178 4.340 0.000 0.000 0.210 129 L C 2.783 179.527 176.870 -0.210 0.000 1.092 129 L CA 1.038 55.737 54.840 -0.235 0.000 0.759 129 L CB -1.188 40.867 42.059 -0.006 0.000 0.903 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.972 121.776 122.820 -0.119 0.000 1.933 130 A HA -0.216 4.104 4.320 0.000 0.000 0.218 130 A C 2.550 180.023 177.584 -0.186 0.000 1.175 130 A CA 1.975 53.942 52.037 -0.117 0.000 0.628 130 A CB -0.570 18.394 19.000 -0.060 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.444 131 S N -0.686 114.884 115.700 -0.216 0.000 2.368 131 S HA -0.107 4.363 4.470 0.000 0.000 0.224 131 S C 1.906 176.317 174.600 -0.314 0.000 1.029 131 S CA 1.482 59.544 58.200 -0.229 0.000 0.988 131 S CB -0.434 62.658 63.200 -0.179 0.000 0.838 131 S HN 0.289 nan 8.310 nan 0.000 0.462 132 V N 1.552 121.188 119.914 -0.464 0.000 2.343 132 V HA -0.128 3.992 4.120 0.000 0.000 0.247 132 V C 2.620 178.505 176.094 -0.348 0.000 1.051 132 V CA 2.170 64.207 62.300 -0.439 0.000 1.036 132 V CB -1.007 30.477 31.823 -0.566 0.000 0.654 132 V HN 0.485 nan 8.190 nan 0.000 0.451 133 S N -0.445 115.062 115.700 -0.322 0.000 2.368 133 S HA -0.220 4.251 4.470 0.000 0.000 0.225 133 S C 2.076 176.356 174.600 -0.532 0.000 1.030 133 S CA 1.949 59.898 58.200 -0.419 0.000 0.999 133 S CB -0.470 62.579 63.200 -0.252 0.000 0.844 133 S HN 0.672 nan 8.310 nan 0.000 0.459 134 T N 2.227 116.560 114.554 -0.368 0.000 2.684 134 T HA -0.078 4.272 4.350 0.000 0.000 0.267 134 T C 1.950 176.455 174.700 -0.324 0.000 1.036 134 T CA 1.350 63.254 62.100 -0.326 0.000 1.148 134 T CB -0.447 68.288 68.868 -0.223 0.000 0.863 134 T HN 0.200 nan 8.240 nan 0.000 0.436 135 V N 1.552 121.295 119.914 -0.284 0.000 2.343 135 V HA -0.108 4.012 4.120 0.000 0.000 0.247 135 V C 2.433 178.361 176.094 -0.277 0.000 1.051 135 V CA 1.452 63.612 62.300 -0.233 0.000 1.036 135 V CB -0.661 31.052 31.823 -0.184 0.000 0.654 135 V HN 0.464 nan 8.190 nan 0.000 0.451 136 L N 0.636 121.623 121.223 -0.394 0.000 2.362 136 L HA -0.087 4.253 4.340 0.000 0.000 0.219 136 L C 2.233 178.802 176.870 -0.502 0.000 1.134 136 L CA 1.760 56.330 54.840 -0.449 0.000 0.807 136 L CB -0.721 40.972 42.059 -0.609 0.000 0.927 136 L HN 0.594 nan 8.230 nan 0.000 0.447 137 T N -5.397 108.740 114.554 -0.695 0.000 3.092 137 T HA 0.032 4.382 4.350 0.000 0.000 0.258 137 T C 1.725 176.145 174.700 -0.467 0.000 1.031 137 T CA 0.384 61.922 62.100 -0.937 0.000 0.925 137 T CB 0.145 68.258 68.868 -1.257 0.000 1.036 137 T HN 0.291 nan 8.240 nan 0.000 0.544 138 S N 1.897 117.436 115.700 -0.268 0.000 2.447 138 S HA 0.019 4.489 4.470 0.000 0.000 0.233 138 S C 1.523 176.092 174.600 -0.052 0.000 1.006 138 S CA 0.305 58.414 58.200 -0.150 0.000 0.957 138 S CB -0.426 62.697 63.200 -0.129 0.000 0.773 138 S HN 0.578 nan 8.310 nan 0.000 0.507 139 K N -0.587 119.815 120.400 0.004 0.000 2.399 139 K HA 0.278 4.598 4.320 0.000 0.000 0.204 139 K C 0.379 177.033 176.600 0.090 0.000 1.023 139 K CA -0.267 56.037 56.287 0.029 0.000 1.127 139 K CB 0.039 32.519 32.500 -0.034 0.000 0.856 139 K HN 0.205 nan 8.250 nan 0.000 0.514 140 Y N 2.013 122.252 120.300 -0.102 0.000 2.274 140 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 140 Y C 1.049 176.936 175.900 -0.021 0.000 1.145 140 Y CA 0.878 58.936 58.100 -0.070 0.000 1.203 140 Y CB 0.070 38.494 38.460 -0.060 0.000 0.984 140 Y HN 0.134 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.583 120.500 0.139 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.151 56.100 0.084 0.000 0.921 141 R CB 0.000 30.346 30.300 0.078 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535