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 2d5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SNLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 4.548 125.787 121.223 0.026 0.000 2.473 2 L HA 0.466 4.806 4.340 0.000 0.000 0.268 2 L C 1.146 178.025 176.870 0.015 0.000 1.215 2 L CA 0.719 55.576 54.840 0.029 0.000 0.823 2 L CB 1.113 43.201 42.059 0.049 0.000 1.099 2 L HN 0.961 nan 8.230 nan 0.000 0.483 3 S N 1.014 116.720 115.700 0.011 0.000 2.589 3 S HA 0.228 4.698 4.470 0.000 0.000 0.265 3 S C 1.113 175.713 174.600 0.000 0.000 1.342 3 S CA -0.181 58.022 58.200 0.004 0.000 1.005 3 S CB 1.297 64.498 63.200 0.002 0.000 0.909 3 S HN 0.698 nan 8.310 nan 0.000 0.555 4 A N 2.196 125.014 122.820 -0.003 0.000 1.908 4 A HA 0.075 4.396 4.320 0.000 0.000 0.218 4 A C 2.469 180.048 177.584 -0.009 0.000 1.181 4 A CA 2.082 54.114 52.037 -0.007 0.000 0.627 4 A CB -1.784 17.212 19.000 -0.007 0.000 0.818 4 A HN 1.445 nan 8.150 nan 0.000 0.445 5 A N -0.133 122.683 122.820 -0.007 0.000 1.902 5 A HA -0.205 4.115 4.320 0.000 0.000 0.217 5 A C 1.805 179.385 177.584 -0.008 0.000 1.181 5 A CA 1.885 53.917 52.037 -0.007 0.000 0.623 5 A CB -0.577 18.419 19.000 -0.006 0.000 0.818 5 A HN 0.508 nan 8.150 nan 0.000 0.443 6 D N -0.185 120.213 120.400 -0.003 0.000 2.117 6 D HA -0.117 4.523 4.640 0.000 0.000 0.198 6 D C 1.919 178.212 176.300 -0.012 0.000 0.982 6 D CA 1.375 55.377 54.000 0.002 0.000 0.828 6 D CB -0.280 40.531 40.800 0.019 0.000 0.967 6 D HN 0.501 nan 8.370 nan 0.000 0.464 7 K N 0.190 120.580 120.400 -0.017 0.000 2.063 7 K HA -0.086 4.234 4.320 0.000 0.000 0.208 7 K C 2.199 178.769 176.600 -0.050 0.000 1.048 7 K CA 1.183 57.445 56.287 -0.042 0.000 0.928 7 K CB -0.191 32.289 32.500 -0.032 0.000 0.713 7 K HN 0.037 nan 8.250 nan 0.000 0.442 8 T N 1.131 115.667 114.554 -0.030 0.000 2.708 8 T HA -0.121 4.230 4.350 0.000 0.000 0.266 8 T C 1.528 176.217 174.700 -0.019 0.000 1.037 8 T CA 1.550 63.636 62.100 -0.023 0.000 1.146 8 T CB -0.355 68.504 68.868 -0.015 0.000 0.865 8 T HN 0.342 nan 8.240 nan 0.000 0.435 9 N N 0.296 118.986 118.700 -0.017 0.000 2.120 9 N HA -0.087 4.653 4.740 0.000 0.000 0.188 9 N C 1.843 177.347 175.510 -0.009 0.000 1.024 9 N CA 0.876 53.920 53.050 -0.009 0.000 0.852 9 N CB -0.149 38.333 38.487 -0.008 0.000 1.003 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.545 121.430 119.914 -0.048 0.000 2.307 10 V HA -0.195 3.925 4.120 0.000 0.000 0.245 10 V C 1.997 178.042 176.094 -0.082 0.000 1.045 10 V CA 1.578 63.808 62.300 -0.116 0.000 1.024 10 V CB -0.353 31.292 31.823 -0.297 0.000 0.651 10 V HN 0.255 nan 8.190 nan 0.000 0.449 11 K N 0.340 120.691 120.400 -0.082 0.000 2.097 11 K HA -0.136 4.184 4.320 0.000 0.000 0.206 11 K C 2.300 178.930 176.600 0.050 0.000 1.049 11 K CA 1.464 57.737 56.287 -0.022 0.000 0.933 11 K CB -0.429 32.046 32.500 -0.041 0.000 0.717 11 K HN 0.474 nan 8.250 nan 0.000 0.442 12 A N 1.700 124.539 122.820 0.032 0.000 1.858 12 A HA -0.149 4.171 4.320 0.000 0.000 0.216 12 A C 2.430 180.060 177.584 0.076 0.000 1.190 12 A CA 1.974 54.037 52.037 0.044 0.000 0.617 12 A CB -0.881 18.134 19.000 0.026 0.000 0.827 12 A HN 0.331 nan 8.150 nan 0.000 0.443 13 A N -1.806 121.072 122.820 0.096 0.000 1.908 13 A HA -0.209 4.111 4.320 0.000 0.000 0.218 13 A C 2.149 179.837 177.584 0.173 0.000 1.181 13 A CA 1.356 53.474 52.037 0.135 0.000 0.627 13 A CB -0.929 18.172 19.000 0.167 0.000 0.818 13 A HN 0.817 nan 8.150 nan 0.000 0.445 14 W N 1.481 122.773 121.300 -0.014 0.000 2.392 14 W HA -0.188 4.473 4.660 0.001 0.000 0.279 14 W C 2.599 179.123 176.519 0.008 0.000 1.225 14 W CA 1.822 59.164 57.345 -0.005 0.000 1.233 14 W CB -0.072 29.345 29.460 -0.072 0.000 1.122 14 W HN 0.588 nan 8.180 nan 0.000 0.561 15 S N 0.499 116.271 115.700 0.121 0.000 2.402 15 S HA -0.201 4.269 4.470 0.000 0.000 0.229 15 S C 1.546 176.139 174.600 -0.012 0.000 1.021 15 S CA 1.287 59.512 58.200 0.042 0.000 0.974 15 S CB -0.381 62.847 63.200 0.046 0.000 0.800 15 S HN 0.078 nan 8.310 nan 0.000 0.484 16 K N 1.022 121.424 120.400 0.002 0.000 2.288 16 K HA 0.223 4.544 4.320 0.000 0.000 0.201 16 K C 1.779 178.373 176.600 -0.009 0.000 1.048 16 K CA 0.676 56.969 56.287 0.010 0.000 0.956 16 K CB -0.518 32.009 32.500 0.045 0.000 0.746 16 K HN 0.275 nan 8.250 nan 0.000 0.461 17 V N 0.402 120.241 119.914 -0.124 0.000 2.688 17 V HA -0.165 3.955 4.120 0.000 0.000 0.256 17 V C 1.520 177.499 176.094 -0.190 0.000 1.084 17 V CA 1.377 63.544 62.300 -0.222 0.000 1.103 17 V CB -1.410 29.976 31.823 -0.728 0.000 0.688 17 V HN 0.627 nan 8.190 nan 0.000 0.480 18 G N 0.477 109.183 108.800 -0.157 0.000 2.596 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.295 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.295 18 G C 0.819 175.546 174.900 -0.288 0.000 1.240 18 G CA 0.155 45.153 45.100 -0.171 0.000 0.985 18 G HN 1.037 nan 8.290 nan 0.000 0.555 19 G N -1.166 107.372 108.800 -0.437 0.000 3.383 19 G HA2 0.412 4.372 3.960 0.000 0.000 0.251 19 G HA3 0.412 4.372 3.960 0.000 0.000 0.251 19 G C 0.795 175.369 174.900 -0.543 0.000 1.203 19 G CA 0.894 45.740 45.100 -0.423 0.000 0.852 19 G HN 0.706 nan 8.290 nan 0.000 0.531 20 H N 0.197 118.986 119.070 -0.468 0.000 2.526 20 H HA 0.268 4.824 4.556 0.000 0.000 0.274 20 H C 2.328 177.147 175.328 -0.848 0.000 0.999 20 H CA 0.372 55.965 56.048 -0.758 0.000 1.157 20 H CB 0.455 29.471 29.762 -1.244 0.000 1.407 20 H HN 0.393 nan 8.280 nan 0.000 0.568 21 A N 0.848 123.407 122.820 -0.435 0.000 1.908 21 A HA -0.121 4.200 4.320 0.000 0.000 0.218 21 A C 2.728 180.278 177.584 -0.057 0.000 1.181 21 A CA 1.650 53.548 52.037 -0.231 0.000 0.627 21 A CB -0.963 18.044 19.000 0.011 0.000 0.818 21 A HN 0.449 nan 8.150 nan 0.000 0.445 22 G N -0.629 108.133 108.800 -0.064 0.000 2.402 22 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 22 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 22 G C 1.425 176.330 174.900 0.008 0.000 1.162 22 G CA 0.926 46.026 45.100 -0.001 0.000 0.777 22 G HN 0.655 nan 8.290 nan 0.000 0.539 23 E N -0.390 119.779 120.200 -0.051 0.000 2.077 23 E HA -0.141 4.209 4.350 0.000 0.000 0.193 23 E C 2.270 178.949 176.600 0.131 0.000 0.989 23 E CA 0.986 57.389 56.400 0.005 0.000 0.800 23 E CB -0.200 29.471 29.700 -0.048 0.000 0.746 23 E HN 0.481 nan 8.360 nan 0.000 0.452 24 Y N 0.330 120.592 120.300 -0.063 0.000 2.242 24 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 24 Y C 2.555 178.462 175.900 0.012 0.000 1.137 24 Y CA 0.945 59.010 58.100 -0.059 0.000 1.181 24 Y CB -1.253 37.150 38.460 -0.095 0.000 0.989 24 Y HN 0.067 nan 8.280 nan 0.000 0.527 25 G N -0.202 108.720 108.800 0.203 0.000 2.440 25 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 25 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 25 G C 1.982 176.943 174.900 0.101 0.000 1.154 25 G CA 1.333 46.521 45.100 0.147 0.000 0.767 25 G HN 0.454 nan 8.290 nan 0.000 0.552 26 A N 0.721 123.603 122.820 0.103 0.000 1.877 26 A HA -0.058 4.263 4.320 0.000 0.000 0.216 26 A C 2.179 179.812 177.584 0.082 0.000 1.186 26 A CA 2.079 54.173 52.037 0.095 0.000 0.620 26 A CB -0.506 18.546 19.000 0.087 0.000 0.822 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 E N -0.193 120.066 120.200 0.099 0.000 2.106 27 E HA -0.086 4.265 4.350 0.000 0.000 0.192 27 E C 2.088 178.708 176.600 0.033 0.000 0.984 27 E CA 0.978 57.435 56.400 0.095 0.000 0.806 27 E CB -0.264 29.515 29.700 0.132 0.000 0.750 27 E HN 0.524 nan 8.360 nan 0.000 0.458 28 A N 1.097 123.928 122.820 0.019 0.000 1.902 28 A HA -0.153 4.168 4.320 0.000 0.000 0.217 28 A C 2.196 179.708 177.584 -0.119 0.000 1.181 28 A CA 1.148 53.165 52.037 -0.034 0.000 0.623 28 A CB -0.673 18.327 19.000 0.001 0.000 0.818 28 A HN 0.320 nan 8.150 nan 0.000 0.443 29 L N -0.889 120.239 121.223 -0.159 0.000 2.012 29 L HA -0.230 4.110 4.340 0.000 0.000 0.210 29 L C 2.701 179.271 176.870 -0.499 0.000 1.073 29 L CA 1.960 56.530 54.840 -0.449 0.000 0.748 29 L CB -0.498 41.377 42.059 -0.306 0.000 0.891 29 L HN 0.597 nan 8.230 nan 0.000 0.431 30 E N 0.282 120.425 120.200 -0.095 0.000 2.077 30 E HA -0.242 4.108 4.350 0.000 0.000 0.193 30 E C 2.358 178.977 176.600 0.031 0.000 0.989 30 E CA 1.124 57.575 56.400 0.086 0.000 0.800 30 E CB 0.094 29.891 29.700 0.161 0.000 0.746 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 R N -0.052 120.436 120.500 -0.020 0.000 2.096 31 R HA -0.138 4.203 4.340 0.000 0.000 0.235 31 R C 2.523 178.831 176.300 0.014 0.000 1.127 31 R CA 1.692 57.785 56.100 -0.012 0.000 0.968 31 R CB -0.313 29.969 30.300 -0.031 0.000 0.861 31 R HN 0.347 nan 8.270 nan 0.000 0.440 32 M N -0.020 119.546 119.600 -0.056 0.000 2.099 32 M HA -0.144 4.337 4.480 0.000 0.000 0.262 32 M C 1.379 177.724 176.300 0.075 0.000 1.067 32 M CA 1.748 57.066 55.300 0.030 0.000 1.124 32 M CB -0.009 32.455 32.600 -0.226 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.687 120.681 119.950 0.073 0.000 2.171 33 F HA -0.162 4.365 4.527 0.000 0.000 0.300 33 F C 2.054 177.877 175.800 0.038 0.000 1.090 33 F CA 1.229 59.257 58.000 0.048 0.000 1.293 33 F CB -0.998 37.996 39.000 -0.010 0.000 1.013 33 F HN 0.162 nan 8.300 nan 0.000 0.486 34 L N -1.213 120.118 121.223 0.181 0.000 2.127 34 L HA 0.059 4.399 4.340 0.000 0.000 0.203 34 L C 2.695 179.536 176.870 -0.048 0.000 1.080 34 L CA 1.151 56.030 54.840 0.066 0.000 0.768 34 L CB -1.279 40.804 42.059 0.040 0.000 0.924 34 L HN 0.190 nan 8.230 nan 0.000 0.444 35 G N -0.176 108.542 108.800 -0.137 0.000 2.421 35 G HA2 -0.132 3.829 3.960 0.000 0.000 0.217 35 G HA3 -0.132 3.829 3.960 0.000 0.000 0.217 35 G C 0.349 174.743 174.900 -0.843 0.000 1.143 35 G CA 0.225 45.012 45.100 -0.522 0.000 0.784 35 G HN 0.242 nan 8.290 nan 0.000 0.541 36 F N -0.087 119.903 119.950 0.066 0.000 2.660 36 F HA 0.380 4.908 4.527 0.001 0.000 0.352 36 F C -2.002 173.863 175.800 0.108 0.000 1.257 36 F CA -2.186 55.857 58.000 0.071 0.000 1.200 36 F CB 2.205 41.238 39.000 0.056 0.000 1.473 36 F HN -0.111 nan 8.300 nan 0.000 0.561 37 P HA -0.156 nan 4.420 nan 0.000 0.221 37 P C 1.785 179.197 177.300 0.187 0.000 1.145 37 P CA 1.586 64.789 63.100 0.172 0.000 0.795 37 P CB -0.057 31.700 31.700 0.095 0.000 0.775 38 T N -3.262 111.407 114.554 0.191 0.000 2.778 38 T HA -0.220 4.130 4.350 0.000 0.000 0.269 38 T C 1.728 176.579 174.700 0.251 0.000 1.050 38 T CA 2.129 64.335 62.100 0.177 0.000 1.137 38 T CB -1.924 67.043 68.868 0.165 0.000 0.860 38 T HN 0.247 nan 8.240 nan 0.000 0.468 39 T N 0.025 114.776 114.554 0.329 0.000 3.007 39 T HA 0.058 4.409 4.350 0.000 0.000 0.270 39 T C 1.794 176.845 174.700 0.586 0.000 1.107 39 T CA 0.599 62.972 62.100 0.454 0.000 1.118 39 T CB -0.426 68.646 68.868 0.339 0.000 0.889 39 T HN 0.439 nan 8.240 nan 0.000 0.506 40 K N 1.356 122.000 120.400 0.405 0.000 2.209 40 K HA -0.075 4.246 4.320 0.000 0.000 0.204 40 K C 2.554 179.235 176.600 0.136 0.000 1.048 40 K CA 1.668 58.065 56.287 0.183 0.000 0.940 40 K CB -0.483 32.032 32.500 0.025 0.000 0.729 40 K HN 0.690 nan 8.250 nan 0.000 0.451 41 T N -2.206 112.413 114.554 0.108 0.000 3.113 41 T HA -0.088 4.263 4.350 0.000 0.000 0.263 41 T C 1.482 176.067 174.700 -0.191 0.000 1.143 41 T CA 0.552 62.610 62.100 -0.069 0.000 1.090 41 T CB -0.285 68.503 68.868 -0.133 0.000 0.922 41 T HN 0.161 nan 8.240 nan 0.000 0.521 42 Y N 0.296 120.557 120.300 -0.064 0.000 2.561 42 Y HA 0.340 4.891 4.550 0.000 0.000 0.291 42 Y C 0.442 175.926 175.900 -0.695 0.000 1.141 42 Y CA -0.179 57.713 58.100 -0.348 0.000 1.303 42 Y CB 0.034 38.250 38.460 -0.407 0.000 1.015 42 Y HN 0.270 nan 8.280 nan 0.000 0.547 43 F N 0.162 119.998 119.950 -0.190 0.000 2.597 43 F HA 0.330 4.858 4.527 0.001 0.000 0.336 43 F C -1.729 173.927 175.800 -0.240 0.000 1.432 43 F CA -2.439 55.322 58.000 -0.398 0.000 1.120 43 F CB 0.452 38.977 39.000 -0.793 0.000 1.253 43 F HN -0.115 nan 8.300 nan 0.000 0.546 44 P HA -0.177 nan 4.420 nan 0.000 0.220 44 P C 0.548 177.726 177.300 -0.203 0.000 1.148 44 P CA 1.650 64.582 63.100 -0.281 0.000 0.803 44 P CB 0.160 31.533 31.700 -0.544 0.000 0.782 45 H N -1.889 117.291 119.070 0.183 0.000 2.488 45 H HA 0.325 4.881 4.556 0.000 0.000 0.294 45 H C -0.097 175.382 175.328 0.252 0.000 1.088 45 H CA -0.695 55.456 56.048 0.171 0.000 1.086 45 H CB -0.663 29.167 29.762 0.113 0.000 1.569 45 H HN 0.103 nan 8.280 nan 0.000 0.548 46 F N 1.244 121.235 119.950 0.068 0.000 2.458 46 F HA 0.178 4.705 4.527 0.000 0.000 0.330 46 F C 0.712 176.497 175.800 -0.025 0.000 1.082 46 F CA -1.458 56.558 58.000 0.027 0.000 0.995 46 F CB 1.333 40.329 39.000 -0.008 0.000 1.170 46 F HN -0.046 nan 8.300 nan 0.000 0.478 47 D N 3.260 123.714 120.400 0.090 0.000 2.338 47 D HA 0.147 4.787 4.640 0.000 0.000 0.255 47 D C 0.333 176.661 176.300 0.047 0.000 1.237 47 D CA 0.310 54.337 54.000 0.044 0.000 0.883 47 D CB 0.564 41.369 40.800 0.008 0.000 1.087 47 D HN 0.520 nan 8.370 nan 0.000 0.485 48 L N 2.608 123.823 121.223 -0.013 0.000 2.607 48 L HA 0.096 4.436 4.340 0.000 0.000 0.228 48 L C 1.098 177.974 176.870 0.009 0.000 1.123 48 L CA -0.296 54.492 54.840 -0.087 0.000 0.890 48 L CB -0.330 41.527 42.059 -0.337 0.000 1.103 48 L HN 0.314 nan 8.230 nan 0.000 0.468 49 S N -1.663 114.056 115.700 0.032 0.000 2.584 49 S HA 0.012 4.483 4.470 0.000 0.000 0.270 49 S C 0.073 174.732 174.600 0.098 0.000 1.346 49 S CA -0.491 57.750 58.200 0.068 0.000 1.018 49 S CB 0.480 63.712 63.200 0.054 0.000 0.899 49 S HN 0.303 nan 8.310 nan 0.000 0.542 50 H N 0.540 119.638 119.070 0.047 0.000 3.001 50 H HA 0.383 4.939 4.556 0.000 0.000 0.334 50 H C 1.628 176.984 175.328 0.047 0.000 1.034 50 H CA 1.571 57.650 56.048 0.052 0.000 1.420 50 H CB -0.191 29.596 29.762 0.041 0.000 1.405 50 H HN 1.190 nan 8.280 nan 0.000 0.593 51 G N 3.067 111.464 108.800 -0.672 0.000 2.184 51 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 51 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 51 G C 0.496 175.304 174.900 -0.153 0.000 0.975 51 G CA 0.571 45.411 45.100 -0.433 0.000 0.642 51 G HN 1.003 nan 8.290 nan 0.000 0.536 52 S N 0.278 115.926 115.700 -0.085 0.000 2.573 52 S HA 0.445 4.916 4.470 0.000 0.000 0.297 52 S C 1.970 176.559 174.600 -0.019 0.000 1.280 52 S CA 0.728 58.913 58.200 -0.024 0.000 1.061 52 S CB 0.946 64.157 63.200 0.017 0.000 0.812 52 S HN 1.790 nan 8.310 nan 0.000 0.500 53 A N 4.455 127.260 122.820 -0.024 0.000 1.908 53 A HA -0.149 4.171 4.320 0.000 0.000 0.218 53 A C 2.239 179.815 177.584 -0.013 0.000 1.181 53 A CA 1.916 53.940 52.037 -0.021 0.000 0.627 53 A CB -0.883 18.098 19.000 -0.032 0.000 0.818 53 A HN 0.962 nan 8.150 nan 0.000 0.445 54 Q N -0.757 119.014 119.800 -0.049 0.000 2.119 54 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 54 Q C 2.129 178.209 176.000 0.134 0.000 0.972 54 Q CA 1.566 57.306 55.803 -0.105 0.000 0.847 54 Q CB -0.220 28.264 28.738 -0.422 0.000 0.903 54 Q HN 0.505 nan 8.270 nan 0.000 0.433 55 V N 1.248 121.269 119.914 0.178 0.000 2.358 55 V HA -0.238 3.882 4.120 0.000 0.000 0.246 55 V C 2.071 178.282 176.094 0.195 0.000 1.047 55 V CA 1.514 63.968 62.300 0.257 0.000 1.035 55 V CB -0.434 31.516 31.823 0.212 0.000 0.658 55 V HN 0.289 nan 8.190 nan 0.000 0.452 56 K N 0.681 121.145 120.400 0.106 0.000 2.032 56 K HA -0.175 4.145 4.320 0.000 0.000 0.209 56 K C 2.338 178.997 176.600 0.098 0.000 1.048 56 K CA 1.689 58.020 56.287 0.074 0.000 0.927 56 K CB -0.623 31.892 32.500 0.025 0.000 0.712 56 K HN 0.471 nan 8.250 nan 0.000 0.441 57 A N 1.132 124.019 122.820 0.111 0.000 1.877 57 A HA -0.226 4.094 4.320 0.000 0.000 0.216 57 A C 2.050 179.743 177.584 0.183 0.000 1.186 57 A CA 1.892 54.001 52.037 0.119 0.000 0.620 57 A CB -0.812 18.249 19.000 0.101 0.000 0.822 57 A HN 0.368 nan 8.150 nan 0.000 0.443 58 H N -0.609 118.577 119.070 0.193 0.000 2.389 58 H HA 0.029 4.585 4.556 0.000 0.000 0.299 58 H C 2.204 177.641 175.328 0.181 0.000 1.081 58 H CA 1.504 57.705 56.048 0.256 0.000 1.345 58 H CB -0.405 29.608 29.762 0.419 0.000 1.393 58 H HN 0.393 nan 8.280 nan 0.000 0.520 59 G N 0.293 109.200 108.800 0.179 0.000 2.422 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 59 G C 1.673 176.613 174.900 0.066 0.000 1.146 59 G CA 0.770 45.933 45.100 0.105 0.000 0.769 59 G HN 0.397 nan 8.290 nan 0.000 0.547 60 K N 0.634 121.069 120.400 0.058 0.000 2.057 60 K HA -0.102 4.218 4.320 0.000 0.000 0.207 60 K C 2.461 179.079 176.600 0.031 0.000 1.049 60 K CA 1.360 57.672 56.287 0.042 0.000 0.931 60 K CB -0.170 32.352 32.500 0.036 0.000 0.714 60 K HN 0.243 nan 8.250 nan 0.000 0.440 61 K N 0.196 120.589 120.400 -0.011 0.000 2.026 61 K HA -0.105 4.215 4.320 0.000 0.000 0.208 61 K C 2.083 178.668 176.600 -0.025 0.000 1.048 61 K CA 1.504 57.767 56.287 -0.041 0.000 0.929 61 K CB -0.135 32.286 32.500 -0.131 0.000 0.713 61 K HN -0.024 nan 8.250 nan 0.000 0.439 62 V N 1.117 121.002 119.914 -0.049 0.000 2.287 62 V HA -0.214 3.907 4.120 0.000 0.000 0.248 62 V C 2.433 178.593 176.094 0.111 0.000 1.053 62 V CA 2.259 64.577 62.300 0.030 0.000 1.027 62 V CB -1.118 30.735 31.823 0.049 0.000 0.646 62 V HN 0.533 nan 8.190 nan 0.000 0.447 63 G N -0.370 108.516 108.800 0.144 0.000 2.440 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 63 G C 1.230 176.274 174.900 0.240 0.000 1.154 63 G CA 1.120 46.367 45.100 0.245 0.000 0.767 63 G HN 0.510 nan 8.290 nan 0.000 0.552 64 D N 0.869 121.353 120.400 0.140 0.000 2.117 64 D HA 0.012 4.653 4.640 0.000 0.000 0.198 64 D C 2.806 179.167 176.300 0.101 0.000 0.982 64 D CA 1.171 55.241 54.000 0.117 0.000 0.828 64 D CB -0.444 40.399 40.800 0.072 0.000 0.967 64 D HN 0.305 nan 8.370 nan 0.000 0.464 65 A N 0.496 123.362 122.820 0.078 0.000 1.930 65 A HA -0.090 4.231 4.320 0.000 0.000 0.217 65 A C 2.340 179.949 177.584 0.042 0.000 1.175 65 A CA 0.814 52.880 52.037 0.048 0.000 0.627 65 A CB -0.687 18.331 19.000 0.030 0.000 0.815 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 L N -0.865 120.399 121.223 0.069 0.000 2.093 66 L HA -0.135 4.205 4.340 0.000 0.000 0.208 66 L C 2.735 179.506 176.870 -0.166 0.000 1.085 66 L CA 1.626 56.467 54.840 0.002 0.000 0.755 66 L CB -0.885 41.204 42.059 0.049 0.000 0.904 66 L HN 0.316 nan 8.230 nan 0.000 0.435 67 T N 0.312 114.877 114.554 0.019 0.000 2.746 67 T HA -0.200 4.151 4.350 0.000 0.000 0.267 67 T C 1.854 176.552 174.700 -0.004 0.000 1.039 67 T CA 1.329 63.449 62.100 0.034 0.000 1.142 67 T CB -0.235 68.817 68.868 0.307 0.000 0.866 67 T HN 0.113 nan 8.240 nan 0.000 0.444 68 L N 1.355 122.615 121.223 0.062 0.000 2.017 68 L HA 0.030 4.370 4.340 0.000 0.000 0.208 68 L C 2.642 179.611 176.870 0.164 0.000 1.073 68 L CA 1.902 56.817 54.840 0.126 0.000 0.745 68 L CB -0.977 41.128 42.059 0.077 0.000 0.894 68 L HN 0.229 nan 8.230 nan 0.000 0.432 69 A N -1.184 121.686 122.820 0.082 0.000 1.908 69 A HA -0.186 4.134 4.320 0.000 0.000 0.218 69 A C 2.260 179.904 177.584 0.100 0.000 1.181 69 A CA 2.089 54.207 52.037 0.135 0.000 0.627 69 A CB -1.183 17.920 19.000 0.171 0.000 0.818 69 A HN 0.310 nan 8.150 nan 0.000 0.445 70 V N -0.222 119.608 119.914 -0.140 0.000 2.490 70 V HA -0.178 3.942 4.120 0.000 0.000 0.250 70 V C 2.586 178.562 176.094 -0.196 0.000 1.061 70 V CA 1.866 63.937 62.300 -0.382 0.000 1.064 70 V CB -1.154 30.242 31.823 -0.711 0.000 0.670 70 V HN 0.642 nan 8.190 nan 0.000 0.461 71 G N -2.004 106.726 108.800 -0.116 0.000 2.813 71 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 71 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 71 G C 0.819 175.462 174.900 -0.429 0.000 1.150 71 G CA 0.143 45.117 45.100 -0.210 0.000 0.785 71 G HN 0.635 nan 8.290 nan 0.000 0.535 72 H N -0.065 118.986 119.070 -0.033 0.000 2.676 72 H HA 0.250 4.807 4.556 0.000 0.000 0.238 72 H C 1.209 176.534 175.328 -0.004 0.000 1.276 72 H CA -0.339 55.700 56.048 -0.015 0.000 0.983 72 H CB 0.339 30.095 29.762 -0.010 0.000 2.000 72 H HN 0.181 nan 8.280 nan 0.000 0.584 73 L N -0.231 121.016 121.223 0.040 0.000 2.275 73 L HA -0.116 4.225 4.340 0.000 0.000 0.215 73 L C 1.302 178.197 176.870 0.041 0.000 1.119 73 L CA 1.015 55.884 54.840 0.048 0.000 0.790 73 L CB 0.063 42.124 42.059 0.003 0.000 0.919 73 L HN 0.116 nan 8.230 nan 0.000 0.443 74 D N -0.821 119.597 120.400 0.030 0.000 2.347 74 D HA -0.068 4.572 4.640 0.000 0.000 0.213 74 D C 0.427 176.748 176.300 0.035 0.000 0.985 74 D CA 0.899 54.913 54.000 0.025 0.000 0.879 74 D CB 0.138 40.945 40.800 0.013 0.000 0.919 74 D HN 0.159 nan 8.370 nan 0.000 0.526 75 D N -0.297 120.138 120.400 0.058 0.000 3.220 75 D HA 0.108 4.748 4.640 0.000 0.000 0.309 75 D C 1.238 177.558 176.300 0.034 0.000 1.276 75 D CA -0.169 53.857 54.000 0.043 0.000 0.736 75 D CB -0.135 40.694 40.800 0.049 0.000 1.304 75 D HN -0.101 nan 8.370 nan 0.000 0.582 76 L N 0.489 121.726 121.223 0.024 0.000 2.042 76 L HA -0.026 4.315 4.340 0.000 0.000 0.210 76 L C -0.604 176.240 176.870 -0.043 0.000 1.076 76 L CA 1.264 56.101 54.840 -0.005 0.000 0.749 76 L CB -1.268 40.782 42.059 -0.015 0.000 0.893 76 L HN 0.229 nan 8.230 nan 0.000 0.432 77 P HA -0.154 nan 4.420 nan 0.000 0.215 77 P C 1.576 178.844 177.300 -0.054 0.000 1.153 77 P CA 1.815 64.882 63.100 -0.055 0.000 0.853 77 P CB -0.173 31.502 31.700 -0.042 0.000 0.788 78 G N -0.121 108.654 108.800 -0.043 0.000 2.394 78 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 78 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 78 G C 1.676 176.526 174.900 -0.083 0.000 1.176 78 G CA 0.874 45.944 45.100 -0.050 0.000 0.786 78 G HN 0.312 nan 8.290 nan 0.000 0.533 79 A N 0.338 123.093 122.820 -0.109 0.000 1.933 79 A HA 0.164 4.485 4.320 0.000 0.000 0.218 79 A C 2.135 179.645 177.584 -0.122 0.000 1.175 79 A CA 1.060 52.988 52.037 -0.182 0.000 0.628 79 A CB -0.270 18.601 19.000 -0.215 0.000 0.814 79 A HN 0.351 nan 8.150 nan 0.000 0.444 80 L N -0.869 120.298 121.223 -0.093 0.000 2.769 80 L HA 0.125 4.465 4.340 0.000 0.000 0.240 80 L C 2.186 179.009 176.870 -0.079 0.000 1.163 80 L CA 0.361 55.150 54.840 -0.086 0.000 0.962 80 L CB 0.072 42.067 42.059 -0.106 0.000 1.258 80 L HN 0.400 nan 8.230 nan 0.000 0.513 81 S N 1.204 116.862 115.700 -0.070 0.000 2.359 81 S HA -0.208 4.262 4.470 0.000 0.000 0.223 81 S C 1.835 176.407 174.600 -0.048 0.000 1.039 81 S CA 2.046 60.210 58.200 -0.060 0.000 1.042 81 S CB -0.020 63.154 63.200 -0.043 0.000 0.915 81 S HN 0.535 nan 8.310 nan 0.000 0.439 82 N N 1.071 119.755 118.700 -0.027 0.000 2.120 82 N HA -0.057 4.683 4.740 0.000 0.000 0.188 82 N C 1.618 177.135 175.510 0.012 0.000 1.024 82 N CA 0.918 53.966 53.050 -0.003 0.000 0.852 82 N CB -0.727 37.763 38.487 0.004 0.000 1.003 82 N HN 0.319 nan 8.380 nan 0.000 0.424 83 L N 1.157 122.392 121.223 0.020 0.000 2.201 83 L HA 0.016 4.356 4.340 0.000 0.000 0.212 83 L C 1.995 178.931 176.870 0.110 0.000 1.105 83 L CA 1.223 56.121 54.840 0.097 0.000 0.775 83 L CB -0.482 41.615 42.059 0.063 0.000 0.913 83 L HN 0.003 nan 8.230 nan 0.000 0.440 84 S N -0.705 114.970 115.700 -0.041 0.000 2.387 84 S HA -0.126 4.344 4.470 0.000 0.000 0.226 84 S C 1.508 175.972 174.600 -0.227 0.000 1.026 84 S CA 0.987 59.101 58.200 -0.143 0.000 0.972 84 S CB -0.315 62.765 63.200 -0.200 0.000 0.814 84 S HN 0.478 nan 8.310 nan 0.000 0.477 85 D N 1.625 121.912 120.400 -0.189 0.000 2.104 85 D HA -0.098 4.542 4.640 0.000 0.000 0.194 85 D C 1.935 178.156 176.300 -0.131 0.000 0.994 85 D CA 0.734 54.596 54.000 -0.231 0.000 0.830 85 D CB -0.536 40.283 40.800 0.031 0.000 0.959 85 D HN 0.223 nan 8.370 nan 0.000 0.452 86 L N 0.520 121.730 121.223 -0.022 0.000 1.989 86 L HA -0.198 4.142 4.340 0.000 0.000 0.211 86 L C 2.064 178.892 176.870 -0.071 0.000 1.071 86 L CA 2.004 56.831 54.840 -0.022 0.000 0.749 86 L CB -0.786 41.266 42.059 -0.012 0.000 0.890 86 L HN 0.050 nan 8.230 nan 0.000 0.431 87 H N -0.852 118.192 119.070 -0.043 0.000 2.423 87 H HA 0.083 4.639 4.556 0.000 0.000 0.297 87 H C 1.994 177.296 175.328 -0.044 0.000 1.075 87 H CA 1.450 57.513 56.048 0.024 0.000 1.342 87 H CB -0.193 29.669 29.762 0.167 0.000 1.395 87 H HN 0.540 nan 8.280 nan 0.000 0.530 88 A N -0.171 122.522 122.820 -0.211 0.000 1.859 88 A HA -0.050 4.270 4.320 0.000 0.000 0.212 88 A C 1.789 179.235 177.584 -0.229 0.000 1.238 88 A CA 0.966 52.628 52.037 -0.626 0.000 0.613 88 A CB -0.673 17.543 19.000 -1.307 0.000 0.904 88 A HN 0.489 nan 8.150 nan 0.000 0.457 89 H N -0.702 118.288 119.070 -0.132 0.000 2.321 89 H HA -0.052 4.504 4.556 0.000 0.000 0.300 89 H C 2.177 177.515 175.328 0.018 0.000 1.087 89 H CA 1.568 57.599 56.048 -0.029 0.000 1.319 89 H CB 0.176 29.919 29.762 -0.033 0.000 1.379 89 H HN 0.355 nan 8.280 nan 0.000 0.501 90 K N 0.809 121.282 120.400 0.121 0.000 2.078 90 K HA 0.006 4.326 4.320 0.000 0.000 0.203 90 K C 1.835 178.471 176.600 0.060 0.000 1.043 90 K CA 0.607 56.938 56.287 0.073 0.000 0.960 90 K CB 0.227 32.748 32.500 0.036 0.000 0.761 90 K HN 0.221 nan 8.250 nan 0.000 0.448 91 L N 0.284 121.534 121.223 0.046 0.000 2.477 91 L HA 0.132 4.472 4.340 0.000 0.000 0.220 91 L C 0.130 177.117 176.870 0.196 0.000 1.106 91 L CA -0.003 54.878 54.840 0.069 0.000 0.851 91 L CB 0.032 42.075 42.059 -0.025 0.000 0.994 91 L HN 0.127 nan 8.230 nan 0.000 0.462 92 R N -0.124 120.520 120.500 0.239 0.000 3.322 92 R HA -0.134 4.206 4.340 0.000 0.000 0.253 92 R C -0.666 175.899 176.300 0.442 0.000 0.987 92 R CA 0.167 56.492 56.100 0.374 0.000 0.666 92 R CB -2.520 27.930 30.300 0.251 0.000 1.072 92 R HN 0.012 nan 8.270 nan 0.000 0.447 93 V N 1.108 121.287 119.914 0.442 0.000 2.479 93 V HA 0.008 4.128 4.120 0.000 0.000 0.281 93 V C 1.102 177.426 176.094 0.383 0.000 1.031 93 V CA -0.286 62.193 62.300 0.297 0.000 1.038 93 V CB 1.017 32.856 31.823 0.026 0.000 0.981 93 V HN 0.281 nan 8.190 nan 0.000 0.478 94 D N 7.548 128.108 120.400 0.268 0.000 2.487 94 D HA 0.032 4.673 4.640 0.000 0.000 0.243 94 D C -1.426 175.008 176.300 0.222 0.000 1.154 94 D CA -1.389 52.723 54.000 0.186 0.000 0.876 94 D CB 1.829 42.725 40.800 0.159 0.000 1.161 94 D HN 0.257 nan 8.370 nan 0.000 0.478 95 P HA -0.145 nan 4.420 nan 0.000 0.218 95 P C 1.615 179.055 177.300 0.233 0.000 1.146 95 P CA 0.422 63.717 63.100 0.324 0.000 0.813 95 P CB 0.287 32.071 31.700 0.140 0.000 0.778 96 V N -0.059 119.915 119.914 0.101 0.000 2.392 96 V HA -0.283 3.838 4.120 0.000 0.000 0.249 96 V C 1.861 177.935 176.094 -0.033 0.000 1.059 96 V CA 2.092 64.407 62.300 0.025 0.000 1.051 96 V CB -1.519 30.305 31.823 0.001 0.000 0.658 96 V HN 0.222 nan 8.190 nan 0.000 0.455 97 N N -0.550 118.105 118.700 -0.075 0.000 2.381 97 N HA -0.104 4.636 4.740 0.000 0.000 0.182 97 N C 1.638 176.954 175.510 -0.323 0.000 1.025 97 N CA 0.998 53.901 53.050 -0.245 0.000 0.888 97 N CB -0.212 38.059 38.487 -0.360 0.000 0.965 97 N HN 0.446 nan 8.380 nan 0.000 0.438 98 F N 1.543 121.431 119.950 -0.103 0.000 2.186 98 F HA -0.038 4.489 4.527 0.001 0.000 0.299 98 F C 2.126 177.864 175.800 -0.103 0.000 1.090 98 F CA 0.901 58.838 58.000 -0.105 0.000 1.307 98 F CB -0.085 38.855 39.000 -0.100 0.000 1.019 98 F HN -0.081 nan 8.300 nan 0.000 0.489 99 K N 0.373 120.804 120.400 0.051 0.000 2.057 99 K HA -0.125 4.195 4.320 0.000 0.000 0.207 99 K C 2.003 178.546 176.600 -0.095 0.000 1.049 99 K CA 1.263 57.541 56.287 -0.016 0.000 0.931 99 K CB -0.439 32.039 32.500 -0.036 0.000 0.714 99 K HN 0.295 nan 8.250 nan 0.000 0.440 100 L N 0.558 121.640 121.223 -0.235 0.000 1.994 100 L HA -0.188 4.152 4.340 0.000 0.000 0.208 100 L C 2.473 179.227 176.870 -0.194 0.000 1.071 100 L CA 0.690 55.268 54.840 -0.436 0.000 0.745 100 L CB -0.534 41.120 42.059 -0.676 0.000 0.892 100 L HN 0.156 nan 8.230 nan 0.000 0.431 101 L N -0.437 120.690 121.223 -0.159 0.000 2.083 101 L HA -0.146 4.194 4.340 0.000 0.000 0.209 101 L C 2.588 179.446 176.870 -0.020 0.000 1.083 101 L CA 1.664 56.444 54.840 -0.100 0.000 0.752 101 L CB -0.495 41.483 42.059 -0.135 0.000 0.899 101 L HN 0.083 nan 8.230 nan 0.000 0.433 102 S N -1.337 114.370 115.700 0.011 0.000 2.368 102 S HA -0.267 4.203 4.470 0.000 0.000 0.225 102 S C 1.939 176.596 174.600 0.095 0.000 1.030 102 S CA 1.405 59.640 58.200 0.057 0.000 0.999 102 S CB -0.620 62.616 63.200 0.060 0.000 0.844 102 S HN 0.762 nan 8.310 nan 0.000 0.459 103 H N 0.672 119.746 119.070 0.007 0.000 2.352 103 H HA -0.084 4.472 4.556 0.001 0.000 0.299 103 H C 2.043 177.395 175.328 0.040 0.000 1.097 103 H CA 1.791 57.861 56.048 0.038 0.000 1.311 103 H CB -0.741 29.038 29.762 0.028 0.000 1.377 103 H HN 0.378 nan 8.280 nan 0.000 0.504 104 C N -0.055 119.197 119.300 -0.081 0.000 2.435 104 C HA 0.003 4.463 4.460 0.000 0.000 0.279 104 C C 2.930 177.849 174.990 -0.118 0.000 1.321 104 C CA 0.616 59.554 59.018 -0.133 0.000 1.752 104 C CB -1.073 26.656 27.740 -0.018 0.000 1.959 104 C HN 0.544 nan 8.230 nan 0.000 0.500 105 L N 0.322 121.522 121.223 -0.039 0.000 2.027 105 L HA -0.149 4.192 4.340 0.000 0.000 0.206 105 L C 2.563 179.419 176.870 -0.025 0.000 1.074 105 L CA 1.428 56.280 54.840 0.020 0.000 0.745 105 L CB -0.596 41.536 42.059 0.122 0.000 0.898 105 L HN 0.345 nan 8.230 nan 0.000 0.433 106 L N -1.035 120.174 121.223 -0.024 0.000 2.042 106 L HA -0.230 4.110 4.340 0.000 0.000 0.210 106 L C 2.726 179.349 176.870 -0.411 0.000 1.076 106 L CA 1.193 55.981 54.840 -0.086 0.000 0.749 106 L CB -0.652 41.439 42.059 0.054 0.000 0.893 106 L HN 0.217 nan 8.230 nan 0.000 0.432 107 S N -0.752 114.718 115.700 -0.383 0.000 2.370 107 S HA -0.189 4.281 4.470 0.000 0.000 0.226 107 S C 2.013 176.376 174.600 -0.395 0.000 1.033 107 S CA 1.952 59.902 58.200 -0.416 0.000 1.011 107 S CB -0.340 62.627 63.200 -0.388 0.000 0.852 107 S HN 0.458 nan 8.310 nan 0.000 0.457 108 T N 2.648 117.020 114.554 -0.305 0.000 2.777 108 T HA 0.088 4.438 4.350 0.000 0.000 0.266 108 T C 1.759 176.217 174.700 -0.403 0.000 1.040 108 T CA 0.846 62.782 62.100 -0.273 0.000 1.141 108 T CB -0.363 68.409 68.868 -0.160 0.000 0.868 108 T HN 0.240 nan 8.240 nan 0.000 0.444 109 L N 0.775 121.750 121.223 -0.413 0.000 2.083 109 L HA -0.055 4.285 4.340 0.000 0.000 0.209 109 L C 3.012 179.555 176.870 -0.544 0.000 1.083 109 L CA 1.129 55.724 54.840 -0.409 0.000 0.752 109 L CB -0.627 41.358 42.059 -0.124 0.000 0.899 109 L HN 0.232 nan 8.230 nan 0.000 0.433 110 A N -0.393 121.883 122.820 -0.907 0.000 1.930 110 A HA -0.129 4.191 4.320 0.000 0.000 0.217 110 A C 2.363 179.667 177.584 -0.467 0.000 1.175 110 A CA 1.512 53.023 52.037 -0.876 0.000 0.627 110 A CB -0.758 17.640 19.000 -1.003 0.000 0.815 110 A HN 0.168 nan 8.150 nan 0.000 0.443 111 V N -0.333 119.298 119.914 -0.473 0.000 2.287 111 V HA -0.266 3.855 4.120 0.000 0.000 0.248 111 V C 2.360 178.148 176.094 -0.511 0.000 1.053 111 V CA 2.236 64.240 62.300 -0.493 0.000 1.027 111 V CB -0.855 30.596 31.823 -0.621 0.000 0.646 111 V HN 0.679 nan 8.190 nan 0.000 0.447 112 H N -1.500 117.362 119.070 -0.348 0.000 2.582 112 H HA 0.316 4.872 4.556 0.000 0.000 0.269 112 H C 0.846 176.075 175.328 -0.166 0.000 0.962 112 H CA 0.535 56.413 56.048 -0.283 0.000 1.230 112 H CB 0.573 30.047 29.762 -0.480 0.000 1.445 112 H HN 0.312 nan 8.280 nan 0.000 0.528 113 L N 2.733 123.920 121.223 -0.060 0.000 2.839 113 L HA 0.191 4.531 4.340 0.000 0.000 0.259 113 L C -1.657 175.234 176.870 0.035 0.000 1.369 113 L CA -1.172 53.679 54.840 0.018 0.000 0.845 113 L CB 1.477 43.580 42.059 0.073 0.000 1.181 113 L HN -0.046 nan 8.230 nan 0.000 0.529 114 P HA -0.119 nan 4.420 nan 0.000 0.218 114 P C 0.696 178.041 177.300 0.076 0.000 1.149 114 P CA 1.262 64.374 63.100 0.020 0.000 0.817 114 P CB 0.293 31.979 31.700 -0.025 0.000 0.785 115 N N -0.060 118.676 118.700 0.059 0.000 2.409 115 N HA -0.059 4.681 4.740 0.000 0.000 0.179 115 N C 1.181 176.736 175.510 0.074 0.000 1.032 115 N CA 0.915 54.000 53.050 0.059 0.000 0.898 115 N CB -0.317 38.194 38.487 0.039 0.000 0.971 115 N HN 0.271 nan 8.380 nan 0.000 0.441 116 D N -0.486 119.973 120.400 0.099 0.000 2.355 116 D HA -0.011 4.630 4.640 0.000 0.000 0.206 116 D C -0.054 176.325 176.300 0.131 0.000 1.010 116 D CA -0.057 54.002 54.000 0.099 0.000 0.875 116 D CB 0.061 40.920 40.800 0.098 0.000 0.966 116 D HN 0.097 nan 8.370 nan 0.000 0.512 117 F N 3.459 123.418 119.950 0.015 0.000 2.659 117 F HA 0.071 4.598 4.527 0.001 0.000 0.360 117 F C 0.904 176.732 175.800 0.046 0.000 1.218 117 F CA -0.438 57.574 58.000 0.019 0.000 1.317 117 F CB -0.443 38.540 39.000 -0.027 0.000 1.697 117 F HN -0.273 nan 8.300 nan 0.000 0.637 118 T N 0.927 115.437 114.554 -0.074 0.000 2.816 118 T HA 0.270 4.620 4.350 0.000 0.000 0.282 118 T C -1.595 173.039 174.700 -0.110 0.000 0.993 118 T CA -1.601 60.473 62.100 -0.044 0.000 0.994 118 T CB 1.196 70.051 68.868 -0.023 0.000 1.025 118 T HN 0.099 nan 8.240 nan 0.000 0.529 119 P HA -0.038 nan 4.420 nan 0.000 0.215 119 P C 1.648 178.893 177.300 -0.092 0.000 1.153 119 P CA 1.566 64.636 63.100 -0.050 0.000 0.853 119 P CB -0.330 31.353 31.700 -0.028 0.000 0.788 120 A N -0.840 121.938 122.820 -0.071 0.000 1.930 120 A HA -0.115 4.205 4.320 0.000 0.000 0.217 120 A C 2.313 179.854 177.584 -0.072 0.000 1.175 120 A CA 1.533 53.533 52.037 -0.062 0.000 0.627 120 A CB -1.579 17.397 19.000 -0.040 0.000 0.815 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.581 119.270 119.914 -0.104 0.000 2.453 121 V HA -0.256 3.864 4.120 0.000 0.000 0.247 121 V C 2.372 178.355 176.094 -0.186 0.000 1.048 121 V CA 2.115 64.343 62.300 -0.120 0.000 1.049 121 V CB -1.008 30.745 31.823 -0.116 0.000 0.672 121 V HN 0.864 nan 8.190 nan 0.000 0.457 122 H N 0.345 119.097 119.070 -0.529 0.000 2.319 122 H HA -0.196 4.360 4.556 0.001 0.000 0.299 122 H C 2.251 177.475 175.328 -0.173 0.000 1.092 122 H CA 1.505 57.194 56.048 -0.598 0.000 1.302 122 H CB 0.099 29.479 29.762 -0.636 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.161 122.957 122.820 -0.040 0.000 1.877 123 A HA -0.173 4.147 4.320 0.000 0.000 0.216 123 A C 2.592 180.195 177.584 0.032 0.000 1.186 123 A CA 1.844 53.857 52.037 -0.041 0.000 0.620 123 A CB -0.777 18.177 19.000 -0.077 0.000 0.822 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.140 115.575 115.700 0.025 0.000 2.368 124 S HA -0.054 4.417 4.470 0.000 0.000 0.224 124 S C 1.812 176.489 174.600 0.129 0.000 1.029 124 S CA 1.359 59.592 58.200 0.056 0.000 0.988 124 S CB -0.432 62.783 63.200 0.025 0.000 0.838 124 S HN 0.484 nan 8.310 nan 0.000 0.462 125 L N 1.246 122.560 121.223 0.153 0.000 2.093 125 L HA -0.150 4.190 4.340 0.000 0.000 0.208 125 L C 2.394 179.442 176.870 0.297 0.000 1.085 125 L CA 1.452 56.460 54.840 0.280 0.000 0.755 125 L CB -0.576 41.662 42.059 0.298 0.000 0.904 125 L HN 0.293 nan 8.230 nan 0.000 0.435 126 D N 0.262 120.807 120.400 0.241 0.000 2.104 126 D HA -0.221 4.420 4.640 0.000 0.000 0.194 126 D C 2.134 178.512 176.300 0.129 0.000 0.994 126 D CA 1.503 55.623 54.000 0.200 0.000 0.830 126 D CB 0.144 41.063 40.800 0.198 0.000 0.959 126 D HN 0.114 nan 8.370 nan 0.000 0.452 127 K N -0.892 119.579 120.400 0.119 0.000 2.057 127 K HA -0.120 4.200 4.320 0.000 0.000 0.207 127 K C 2.059 178.723 176.600 0.105 0.000 1.049 127 K CA 1.032 57.371 56.287 0.086 0.000 0.931 127 K CB -0.382 32.161 32.500 0.072 0.000 0.714 127 K HN 0.221 nan 8.250 nan 0.000 0.440 128 F N 1.940 121.895 119.950 0.007 0.000 2.095 128 F HA -0.176 4.351 4.527 0.000 0.000 0.298 128 F C 1.687 177.475 175.800 -0.021 0.000 1.104 128 F CA 1.416 59.405 58.000 -0.018 0.000 1.232 128 F CB -0.342 38.643 39.000 -0.026 0.000 0.987 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N -0.646 120.442 121.223 -0.225 0.000 2.141 129 L HA -0.174 4.166 4.340 0.000 0.000 0.209 129 L C 2.549 179.292 176.870 -0.211 0.000 1.094 129 L CA 1.179 55.820 54.840 -0.332 0.000 0.763 129 L CB -0.878 41.138 42.059 -0.072 0.000 0.908 129 L HN 0.104 nan 8.230 nan 0.000 0.437 130 S N -0.610 115.029 115.700 -0.101 0.000 2.368 130 S HA -0.169 4.301 4.470 0.000 0.000 0.225 130 S C 2.229 176.753 174.600 -0.128 0.000 1.030 130 S CA 1.594 59.745 58.200 -0.080 0.000 0.999 130 S CB -0.082 63.101 63.200 -0.028 0.000 0.844 130 S HN 0.365 nan 8.310 nan 0.000 0.459 131 S N 0.976 116.593 115.700 -0.139 0.000 2.368 131 S HA -0.047 4.424 4.470 0.000 0.000 0.224 131 S C 2.043 176.518 174.600 -0.210 0.000 1.029 131 S CA 0.975 59.094 58.200 -0.135 0.000 0.988 131 S CB -0.385 62.774 63.200 -0.069 0.000 0.838 131 S HN 0.320 nan 8.310 nan 0.000 0.462 132 V N 1.830 121.543 119.914 -0.335 0.000 2.287 132 V HA -0.182 3.938 4.120 0.000 0.000 0.248 132 V C 2.425 178.324 176.094 -0.325 0.000 1.053 132 V CA 1.983 64.065 62.300 -0.363 0.000 1.027 132 V CB -0.928 30.566 31.823 -0.547 0.000 0.646 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 S N -0.596 114.924 115.700 -0.300 0.000 2.382 133 S HA -0.197 4.273 4.470 0.000 0.000 0.228 133 S C 2.077 176.416 174.600 -0.435 0.000 1.027 133 S CA 1.857 59.828 58.200 -0.382 0.000 0.991 133 S CB -0.413 62.685 63.200 -0.170 0.000 0.823 133 S HN 0.678 nan 8.310 nan 0.000 0.469 134 T N 2.226 116.619 114.554 -0.268 0.000 2.708 134 T HA -0.075 4.275 4.350 0.000 0.000 0.266 134 T C 1.956 176.517 174.700 -0.231 0.000 1.037 134 T CA 1.378 63.353 62.100 -0.208 0.000 1.146 134 T CB -0.431 68.358 68.868 -0.132 0.000 0.865 134 T HN 0.200 nan 8.240 nan 0.000 0.435 135 V N 1.576 121.351 119.914 -0.231 0.000 2.343 135 V HA -0.098 4.023 4.120 0.000 0.000 0.247 135 V C 2.430 178.350 176.094 -0.289 0.000 1.051 135 V CA 1.428 63.600 62.300 -0.214 0.000 1.036 135 V CB -0.707 31.011 31.823 -0.174 0.000 0.654 135 V HN 0.454 nan 8.190 nan 0.000 0.451 136 L N 0.753 121.726 121.223 -0.416 0.000 2.362 136 L HA -0.093 4.247 4.340 0.000 0.000 0.219 136 L C 2.134 178.646 176.870 -0.597 0.000 1.134 136 L CA 1.712 56.232 54.840 -0.534 0.000 0.807 136 L CB -0.754 40.879 42.059 -0.711 0.000 0.927 136 L HN 0.585 nan 8.230 nan 0.000 0.447 137 T N -5.499 108.732 114.554 -0.538 0.000 3.134 137 T HA 0.059 4.409 4.350 0.000 0.000 0.260 137 T C 1.545 176.154 174.700 -0.153 0.000 1.027 137 T CA 0.338 62.262 62.100 -0.293 0.000 0.913 137 T CB 0.178 68.945 68.868 -0.168 0.000 1.046 137 T HN 0.277 nan 8.240 nan 0.000 0.553 138 S N 0.475 116.048 115.700 -0.211 0.000 2.527 138 S HA 0.190 4.660 4.470 0.000 0.000 0.222 138 S C 1.557 176.083 174.600 -0.124 0.000 0.985 138 S CA -0.160 57.966 58.200 -0.124 0.000 0.921 138 S CB -0.192 62.936 63.200 -0.119 0.000 0.772 138 S HN 0.196 nan 8.310 nan 0.000 0.529 139 K N 0.851 121.088 120.400 -0.273 0.000 2.444 139 K HA 0.329 4.649 4.320 0.000 0.000 0.193 139 K C -0.686 175.795 176.600 -0.197 0.000 1.024 139 K CA -0.377 55.730 56.287 -0.300 0.000 1.077 139 K CB -0.468 31.655 32.500 -0.628 0.000 0.833 139 K HN 0.530 nan 8.250 nan 0.000 0.517 140 Y N 2.259 122.549 120.300 -0.018 0.000 2.569 140 Y HA -0.069 4.481 4.550 0.000 0.000 0.332 140 Y C 1.001 176.948 175.900 0.080 0.000 1.120 140 Y CA -0.529 57.602 58.100 0.051 0.000 1.416 140 Y CB 0.276 38.751 38.460 0.025 0.000 1.210 140 Y HN 0.073 nan 8.280 nan 0.000 0.528 141 R N 0.000 120.675 120.500 0.292 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.205 56.100 0.174 0.000 0.921 141 R CB 0.000 30.378 30.300 0.130 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535