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 1yvq_1_A 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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 3.461 124.697 121.223 0.022 0.000 2.350 2 L HA 0.657 4.999 4.340 0.003 0.000 0.275 2 L C 0.972 177.853 176.870 0.017 0.000 1.099 2 L CA -0.069 54.790 54.840 0.032 0.000 0.808 2 L CB 1.756 43.851 42.059 0.061 0.000 1.149 2 L HN 0.900 nan 8.230 nan 0.000 0.442 3 S N 1.876 117.583 115.700 0.012 0.000 2.645 3 S HA 0.354 4.827 4.470 0.003 0.000 0.266 3 S C -1.968 172.634 174.600 0.003 0.000 1.258 3 S CA -1.146 57.057 58.200 0.004 0.000 0.990 3 S CB 1.260 64.461 63.200 0.000 0.000 0.967 3 S HN 0.385 nan 8.310 nan 0.000 0.556 4 P HA -0.008 nan 4.420 nan 0.000 0.216 4 P C 1.520 178.816 177.300 -0.006 0.000 1.150 4 P CA 1.885 64.983 63.100 -0.003 0.000 0.837 4 P CB -0.242 31.456 31.700 -0.004 0.000 0.786 5 A N -0.384 122.432 122.820 -0.006 0.000 1.969 5 A HA -0.195 4.127 4.320 0.003 0.000 0.218 5 A C 1.980 179.559 177.584 -0.009 0.000 1.169 5 A CA 1.760 53.792 52.037 -0.008 0.000 0.635 5 A CB -1.265 17.730 19.000 -0.008 0.000 0.810 5 A HN 0.086 nan 8.150 nan 0.000 0.445 6 D N 0.075 120.473 120.400 -0.004 0.000 2.117 6 D HA -0.129 4.513 4.640 0.003 0.000 0.197 6 D C 1.893 178.182 176.300 -0.017 0.000 0.987 6 D CA 1.410 55.410 54.000 -0.000 0.000 0.829 6 D CB -0.213 40.598 40.800 0.019 0.000 0.961 6 D HN 0.507 nan 8.370 nan 0.000 0.460 7 K N -0.016 120.373 120.400 -0.018 0.000 2.097 7 K HA -0.048 4.274 4.320 0.003 0.000 0.205 7 K C 2.174 178.741 176.600 -0.055 0.000 1.050 7 K CA 1.065 57.325 56.287 -0.044 0.000 0.938 7 K CB -0.120 32.366 32.500 -0.023 0.000 0.718 7 K HN 0.014 nan 8.250 nan 0.000 0.442 8 T N 1.376 115.911 114.554 -0.031 0.000 2.777 8 T HA -0.085 4.267 4.350 0.003 0.000 0.266 8 T C 1.568 176.254 174.700 -0.023 0.000 1.040 8 T CA 1.215 63.300 62.100 -0.024 0.000 1.141 8 T CB -0.215 68.644 68.868 -0.014 0.000 0.868 8 T HN 0.181 nan 8.240 nan 0.000 0.444 9 N N 0.904 119.591 118.700 -0.021 0.000 2.084 9 N HA -0.056 4.686 4.740 0.003 0.000 0.190 9 N C 1.967 177.467 175.510 -0.016 0.000 1.030 9 N CA 0.750 53.794 53.050 -0.011 0.000 0.849 9 N CB -0.755 37.727 38.487 -0.009 0.000 1.012 9 N HN 0.187 nan 8.380 nan 0.000 0.423 10 V N 1.595 121.468 119.914 -0.069 0.000 2.295 10 V HA -0.199 3.923 4.120 0.003 0.000 0.246 10 V C 2.136 178.174 176.094 -0.093 0.000 1.049 10 V CA 1.528 63.736 62.300 -0.152 0.000 1.024 10 V CB -0.342 31.225 31.823 -0.427 0.000 0.648 10 V HN 0.317 nan 8.190 nan 0.000 0.447 11 K N 0.166 120.515 120.400 -0.085 0.000 2.097 11 K HA -0.099 4.223 4.320 0.003 0.000 0.206 11 K C 2.269 178.892 176.600 0.039 0.000 1.049 11 K CA 1.426 57.702 56.287 -0.018 0.000 0.933 11 K CB -0.372 32.110 32.500 -0.029 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.426 124.261 122.820 0.025 0.000 1.897 12 A HA -0.044 4.278 4.320 0.003 0.000 0.215 12 A C 2.353 179.972 177.584 0.058 0.000 1.181 12 A CA 1.650 53.707 52.037 0.034 0.000 0.620 12 A CB -0.572 18.441 19.000 0.020 0.000 0.821 12 A HN 0.310 nan 8.150 nan 0.000 0.443 13 A N -1.628 121.242 122.820 0.084 0.000 1.873 13 A HA -0.150 4.172 4.320 0.003 0.000 0.215 13 A C 2.143 179.825 177.584 0.164 0.000 1.186 13 A CA 1.218 53.330 52.037 0.126 0.000 0.616 13 A CB -0.852 18.243 19.000 0.158 0.000 0.823 13 A HN 0.810 nan 8.150 nan 0.000 0.442 14 W N 0.751 122.048 121.300 -0.005 0.000 2.425 14 W HA -0.086 4.575 4.660 0.002 0.000 0.277 14 W C 2.041 178.569 176.519 0.016 0.000 1.231 14 W CA 1.079 58.431 57.345 0.011 0.000 1.248 14 W CB -0.165 29.270 29.460 -0.041 0.000 1.117 14 W HN 0.418 nan 8.180 nan 0.000 0.568 15 G N 0.755 109.601 108.800 0.077 0.000 2.422 15 G HA2 -0.273 3.689 3.960 0.003 0.000 0.218 15 G HA3 -0.273 3.689 3.960 0.003 0.000 0.218 15 G C 1.620 176.485 174.900 -0.059 0.000 1.146 15 G CA 0.644 45.746 45.100 0.003 0.000 0.769 15 G HN 0.063 nan 8.290 nan 0.000 0.547 16 K N 0.196 120.573 120.400 -0.039 0.000 2.148 16 K HA 0.008 4.330 4.320 0.003 0.000 0.204 16 K C 2.630 179.180 176.600 -0.084 0.000 1.050 16 K CA 0.629 56.895 56.287 -0.034 0.000 0.942 16 K CB -0.364 32.141 32.500 0.008 0.000 0.724 16 K HN 0.275 nan 8.250 nan 0.000 0.446 17 V N 0.628 120.419 119.914 -0.205 0.000 2.287 17 V HA -0.232 3.890 4.120 0.003 0.000 0.248 17 V C 1.981 177.869 176.094 -0.344 0.000 1.053 17 V CA 1.850 63.941 62.300 -0.348 0.000 1.027 17 V CB -1.194 30.127 31.823 -0.837 0.000 0.646 17 V HN 0.608 nan 8.190 nan 0.000 0.447 18 G N 0.437 109.035 108.800 -0.337 0.000 2.700 18 G HA2 -0.442 3.520 3.960 0.003 0.000 0.350 18 G HA3 -0.442 3.520 3.960 0.003 0.000 0.350 18 G C 1.340 176.088 174.900 -0.255 0.000 1.250 18 G CA 1.462 46.424 45.100 -0.230 0.000 0.978 18 G HN 1.116 nan 8.290 nan 0.000 0.551 19 A N -1.328 121.349 122.820 -0.239 0.000 2.070 19 A HA 0.006 4.328 4.320 0.003 0.000 0.220 19 A C 1.918 179.214 177.584 -0.480 0.000 1.159 19 A CA 2.111 53.955 52.037 -0.321 0.000 0.656 19 A CB -0.544 18.258 19.000 -0.330 0.000 0.800 19 A HN 0.751 nan 8.150 nan 0.000 0.453 20 H N -0.909 117.877 119.070 -0.475 0.000 2.548 20 H HA 0.200 4.758 4.556 0.004 0.000 0.268 20 H C 2.408 177.242 175.328 -0.822 0.000 0.975 20 H CA 0.643 56.248 56.048 -0.738 0.000 1.195 20 H CB -0.159 28.860 29.762 -1.238 0.000 1.397 20 H HN 0.559 nan 8.280 nan 0.000 0.572 21 A N 1.305 123.809 122.820 -0.526 0.000 1.929 21 A HA -0.262 4.060 4.320 0.003 0.000 0.221 21 A C 2.789 180.280 177.584 -0.156 0.000 1.211 21 A CA 2.090 53.909 52.037 -0.363 0.000 0.657 21 A CB -1.333 17.548 19.000 -0.198 0.000 0.827 21 A HN 0.488 nan 8.150 nan 0.000 0.462 22 G N -1.028 107.689 108.800 -0.138 0.000 2.446 22 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 22 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 22 G C 1.508 176.385 174.900 -0.038 0.000 1.168 22 G CA 1.174 46.240 45.100 -0.056 0.000 0.771 22 G HN 0.723 nan 8.290 nan 0.000 0.551 23 E N -0.637 119.503 120.200 -0.101 0.000 2.077 23 E HA -0.170 4.182 4.350 0.003 0.000 0.193 23 E C 2.186 178.850 176.600 0.106 0.000 0.989 23 E CA 0.872 57.260 56.400 -0.019 0.000 0.800 23 E CB -0.205 29.467 29.700 -0.047 0.000 0.746 23 E HN 0.479 nan 8.360 nan 0.000 0.452 24 Y N 0.141 120.387 120.300 -0.090 0.000 2.242 24 Y HA 0.007 4.559 4.550 0.003 0.000 0.291 24 Y C 2.510 178.418 175.900 0.012 0.000 1.137 24 Y CA 0.993 59.040 58.100 -0.089 0.000 1.181 24 Y CB -1.256 37.124 38.460 -0.133 0.000 0.989 24 Y HN 0.169 nan 8.280 nan 0.000 0.527 25 G N -0.334 108.582 108.800 0.193 0.000 2.418 25 G HA2 -0.179 3.783 3.960 0.003 0.000 0.217 25 G HA3 -0.179 3.783 3.960 0.003 0.000 0.217 25 G C 1.968 176.932 174.900 0.107 0.000 1.158 25 G CA 1.143 46.337 45.100 0.158 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.645 123.525 122.820 0.100 0.000 1.902 26 A HA -0.015 4.307 4.320 0.003 0.000 0.217 26 A C 2.147 179.785 177.584 0.089 0.000 1.181 26 A CA 2.004 54.097 52.037 0.094 0.000 0.623 26 A CB -0.431 18.615 19.000 0.078 0.000 0.818 26 A HN 0.486 nan 8.150 nan 0.000 0.443 27 E N -0.137 120.125 120.200 0.104 0.000 2.072 27 E HA -0.091 4.261 4.350 0.003 0.000 0.191 27 E C 2.104 178.734 176.600 0.050 0.000 0.985 27 E CA 0.948 57.408 56.400 0.099 0.000 0.801 27 E CB -0.249 29.531 29.700 0.133 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.452 28 A N 1.005 123.849 122.820 0.040 0.000 1.902 28 A HA -0.148 4.174 4.320 0.003 0.000 0.217 28 A C 2.179 179.712 177.584 -0.086 0.000 1.181 28 A CA 1.103 53.135 52.037 -0.009 0.000 0.623 28 A CB -0.618 18.395 19.000 0.022 0.000 0.818 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 L N -0.909 120.246 121.223 -0.114 0.000 2.046 29 L HA -0.201 4.141 4.340 0.003 0.000 0.208 29 L C 2.685 179.365 176.870 -0.317 0.000 1.077 29 L CA 1.855 56.484 54.840 -0.350 0.000 0.747 29 L CB -0.497 41.434 42.059 -0.215 0.000 0.896 29 L HN 0.613 nan 8.230 nan 0.000 0.432 30 E N 0.476 120.668 120.200 -0.013 0.000 2.077 30 E HA -0.243 4.109 4.350 0.003 0.000 0.193 30 E C 2.345 178.983 176.600 0.062 0.000 0.989 30 E CA 1.145 57.619 56.400 0.124 0.000 0.800 30 E CB 0.090 29.888 29.700 0.164 0.000 0.746 30 E HN 0.357 nan 8.360 nan 0.000 0.452 31 R N 0.031 120.535 120.500 0.007 0.000 2.091 31 R HA -0.142 4.200 4.340 0.003 0.000 0.238 31 R C 2.569 178.868 176.300 -0.001 0.000 1.136 31 R CA 1.796 57.893 56.100 -0.006 0.000 0.959 31 R CB -0.376 29.911 30.300 -0.023 0.000 0.856 31 R HN 0.359 nan 8.270 nan 0.000 0.437 32 M N 0.073 119.649 119.600 -0.040 0.000 2.086 32 M HA -0.159 4.323 4.480 0.003 0.000 0.261 32 M C 1.417 177.766 176.300 0.080 0.000 1.067 32 M CA 1.794 57.120 55.300 0.043 0.000 1.116 32 M CB -0.049 32.445 32.600 -0.176 0.000 1.348 32 M HN 0.007 nan 8.290 nan 0.000 0.407 33 F N 0.383 120.374 119.950 0.068 0.000 2.171 33 F HA -0.193 4.336 4.527 0.003 0.000 0.300 33 F C 2.089 177.905 175.800 0.027 0.000 1.090 33 F CA 1.053 59.080 58.000 0.044 0.000 1.293 33 F CB -1.118 37.876 39.000 -0.011 0.000 1.013 33 F HN 0.178 nan 8.300 nan 0.000 0.486 34 L N -0.944 120.383 121.223 0.173 0.000 2.068 34 L HA -0.076 4.266 4.340 0.003 0.000 0.204 34 L C 2.429 179.262 176.870 -0.062 0.000 1.076 34 L CA 1.530 56.404 54.840 0.055 0.000 0.753 34 L CB -1.022 41.054 42.059 0.029 0.000 0.910 34 L HN -0.062 nan 8.230 nan 0.000 0.439 35 S N -1.185 114.402 115.700 -0.187 0.000 2.387 35 S HA 0.036 4.508 4.470 0.003 0.000 0.226 35 S C 0.218 174.349 174.600 -0.782 0.000 1.026 35 S CA 0.675 58.541 58.200 -0.556 0.000 0.972 35 S CB -0.132 62.548 63.200 -0.867 0.000 0.814 35 S HN 0.237 nan 8.310 nan 0.000 0.477 36 F N 0.644 120.646 119.950 0.086 0.000 2.550 36 F HA 0.402 4.930 4.527 0.003 0.000 0.348 36 F C -2.251 173.628 175.800 0.132 0.000 1.219 36 F CA -2.561 55.495 58.000 0.094 0.000 1.203 36 F CB 0.876 39.927 39.000 0.084 0.000 1.436 36 F HN -0.044 nan 8.300 nan 0.000 0.541 37 P HA -0.230 nan 4.420 nan 0.000 0.217 37 P C 1.853 179.277 177.300 0.207 0.000 1.148 37 P CA 2.064 65.273 63.100 0.182 0.000 0.834 37 P CB -0.054 31.709 31.700 0.105 0.000 0.783 38 T N -3.993 110.688 114.554 0.211 0.000 2.929 38 T HA -0.162 4.190 4.350 0.003 0.000 0.271 38 T C 1.664 176.521 174.700 0.263 0.000 1.085 38 T CA 1.840 64.052 62.100 0.187 0.000 1.125 38 T CB -1.786 67.179 68.868 0.162 0.000 0.874 38 T HN 0.248 nan 8.240 nan 0.000 0.494 39 T N 0.132 114.901 114.554 0.358 0.000 2.962 39 T HA 0.018 4.370 4.350 0.003 0.000 0.270 39 T C 1.779 176.857 174.700 0.630 0.000 1.088 39 T CA 0.713 63.107 62.100 0.490 0.000 1.127 39 T CB -0.466 68.638 68.868 0.393 0.000 0.883 39 T HN 0.484 nan 8.240 nan 0.000 0.493 40 K N 1.365 122.035 120.400 0.451 0.000 2.283 40 K HA -0.053 4.269 4.320 0.003 0.000 0.202 40 K C 2.606 179.328 176.600 0.204 0.000 1.048 40 K CA 1.524 57.954 56.287 0.238 0.000 0.948 40 K CB -0.508 32.000 32.500 0.013 0.000 0.742 40 K HN 0.681 nan 8.250 nan 0.000 0.458 41 T N -1.654 112.985 114.554 0.141 0.000 2.977 41 T HA -0.163 4.189 4.350 0.003 0.000 0.271 41 T C 1.459 176.076 174.700 -0.139 0.000 1.105 41 T CA 0.903 62.982 62.100 -0.035 0.000 1.116 41 T CB -0.332 68.448 68.868 -0.147 0.000 0.878 41 T HN 0.189 nan 8.240 nan 0.000 0.509 42 Y N 0.152 120.506 120.300 0.091 0.000 2.511 42 Y HA 0.385 4.936 4.550 0.002 0.000 0.279 42 Y C 0.392 176.016 175.900 -0.460 0.000 1.157 42 Y CA -0.602 57.399 58.100 -0.165 0.000 1.300 42 Y CB 0.102 38.422 38.460 -0.234 0.000 1.052 42 Y HN 0.262 nan 8.280 nan 0.000 0.529 43 F N -0.044 119.885 119.950 -0.035 0.000 2.623 43 F HA 0.336 4.864 4.527 0.002 0.000 0.361 43 F C -1.734 174.001 175.800 -0.107 0.000 1.469 43 F CA -2.535 55.298 58.000 -0.278 0.000 1.126 43 F CB 0.416 38.974 39.000 -0.737 0.000 1.221 43 F HN -0.134 nan 8.300 nan 0.000 0.536 44 P HA -0.222 nan 4.420 nan 0.000 0.219 44 P C 1.193 178.635 177.300 0.237 0.000 1.146 44 P CA 1.760 64.957 63.100 0.161 0.000 0.808 44 P CB -0.129 31.631 31.700 0.100 0.000 0.779 45 H N -2.859 116.291 119.070 0.134 0.000 2.547 45 H HA 0.183 4.740 4.556 0.001 0.000 0.266 45 H C 0.086 175.609 175.328 0.325 0.000 0.988 45 H CA -0.587 55.575 56.048 0.190 0.000 1.147 45 H CB -1.020 28.849 29.762 0.177 0.000 1.365 45 H HN 0.030 nan 8.280 nan 0.000 0.589 46 F N 2.143 121.950 119.950 -0.238 0.000 2.399 46 F HA 0.203 4.733 4.527 0.004 0.000 0.334 46 F C 0.417 176.129 175.800 -0.147 0.000 1.097 46 F CA -1.721 56.141 58.000 -0.232 0.000 1.076 46 F CB 1.314 40.155 39.000 -0.264 0.000 1.162 46 F HN -0.009 nan 8.300 nan 0.000 0.495 47 D N 3.647 124.032 120.400 -0.025 0.000 2.338 47 D HA 0.148 4.790 4.640 0.003 0.000 0.255 47 D C 0.200 176.476 176.300 -0.039 0.000 1.237 47 D CA 0.317 54.291 54.000 -0.044 0.000 0.883 47 D CB 0.353 41.106 40.800 -0.078 0.000 1.087 47 D HN 0.506 nan 8.370 nan 0.000 0.485 48 L N 2.783 123.971 121.223 -0.059 0.000 2.741 48 L HA 0.129 4.471 4.340 0.003 0.000 0.237 48 L C 0.952 177.802 176.870 -0.033 0.000 1.178 48 L CA -0.391 54.381 54.840 -0.114 0.000 0.973 48 L CB -0.275 41.590 42.059 -0.324 0.000 1.255 48 L HN 0.316 nan 8.230 nan 0.000 0.498 49 S N -1.787 113.908 115.700 -0.008 0.000 2.584 49 S HA 0.028 4.500 4.470 0.003 0.000 0.270 49 S C 0.120 174.760 174.600 0.067 0.000 1.346 49 S CA -0.468 57.752 58.200 0.033 0.000 1.018 49 S CB 0.533 63.746 63.200 0.022 0.000 0.899 49 S HN 0.336 nan 8.310 nan 0.000 0.542 50 H N 0.919 120.001 119.070 0.020 0.000 3.094 50 H HA 0.355 4.914 4.556 0.004 0.000 0.320 50 H C 1.626 176.969 175.328 0.024 0.000 1.000 50 H CA 1.577 57.642 56.048 0.030 0.000 1.413 50 H CB -0.310 29.466 29.762 0.024 0.000 1.405 50 H HN 1.218 nan 8.280 nan 0.000 0.586 51 G N 3.025 111.513 108.800 -0.520 0.000 2.179 51 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 51 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 51 G C 0.531 175.337 174.900 -0.156 0.000 0.977 51 G CA 0.554 45.425 45.100 -0.382 0.000 0.641 51 G HN 1.070 nan 8.290 nan 0.000 0.533 52 S N 0.458 116.101 115.700 -0.095 0.000 2.593 52 S HA 0.413 4.885 4.470 0.003 0.000 0.300 52 S C 1.878 176.438 174.600 -0.068 0.000 1.267 52 S CA 0.765 58.925 58.200 -0.067 0.000 1.065 52 S CB 0.970 64.142 63.200 -0.047 0.000 0.807 52 S HN 1.795 nan 8.310 nan 0.000 0.499 53 A N 4.220 126.994 122.820 -0.076 0.000 2.015 53 A HA -0.062 4.260 4.320 0.003 0.000 0.219 53 A C 2.218 179.751 177.584 -0.086 0.000 1.163 53 A CA 1.479 53.475 52.037 -0.069 0.000 0.646 53 A CB -0.616 18.345 19.000 -0.065 0.000 0.806 53 A HN 0.953 nan 8.150 nan 0.000 0.448 54 Q N -0.638 119.067 119.800 -0.158 0.000 2.079 54 Q HA -0.093 4.249 4.340 0.003 0.000 0.200 54 Q C 2.067 177.995 176.000 -0.121 0.000 0.974 54 Q CA 1.595 57.219 55.803 -0.299 0.000 0.840 54 Q CB -0.152 28.197 28.738 -0.648 0.000 0.898 54 Q HN 0.483 nan 8.270 nan 0.000 0.430 55 V N 0.940 120.855 119.914 0.001 0.000 2.358 55 V HA -0.260 3.862 4.120 0.003 0.000 0.246 55 V C 2.213 178.400 176.094 0.154 0.000 1.047 55 V CA 1.808 64.217 62.300 0.183 0.000 1.035 55 V CB -0.459 31.469 31.823 0.174 0.000 0.658 55 V HN 0.314 nan 8.190 nan 0.000 0.452 56 K N 0.231 120.670 120.400 0.065 0.000 2.057 56 K HA -0.159 4.163 4.320 0.003 0.000 0.207 56 K C 2.135 178.775 176.600 0.066 0.000 1.049 56 K CA 1.686 58.002 56.287 0.049 0.000 0.931 56 K CB -0.566 31.935 32.500 0.003 0.000 0.714 56 K HN 0.504 nan 8.250 nan 0.000 0.440 57 G N -0.744 108.093 108.800 0.062 0.000 2.408 57 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 57 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 57 G C 1.286 176.277 174.900 0.153 0.000 1.150 57 G CA 1.006 46.151 45.100 0.076 0.000 0.776 57 G HN 0.400 nan 8.290 nan 0.000 0.542 58 H N 0.597 119.749 119.070 0.136 0.000 2.395 58 H HA 0.067 4.624 4.556 0.002 0.000 0.299 58 H C 2.686 178.121 175.328 0.178 0.000 1.070 58 H CA 1.512 57.700 56.048 0.232 0.000 1.356 58 H CB -0.401 29.619 29.762 0.430 0.000 1.401 58 H HN 0.224 nan 8.280 nan 0.000 0.524 59 G N 0.397 109.292 108.800 0.159 0.000 2.440 59 G HA2 -0.338 3.624 3.960 0.003 0.000 0.218 59 G HA3 -0.338 3.624 3.960 0.003 0.000 0.218 59 G C 1.709 176.640 174.900 0.050 0.000 1.154 59 G CA 0.906 46.059 45.100 0.088 0.000 0.767 59 G HN 0.425 nan 8.290 nan 0.000 0.552 60 K N 0.512 120.940 120.400 0.046 0.000 2.057 60 K HA -0.054 4.268 4.320 0.003 0.000 0.206 60 K C 2.490 179.108 176.600 0.030 0.000 1.050 60 K CA 1.169 57.478 56.287 0.036 0.000 0.935 60 K CB -0.141 32.375 32.500 0.026 0.000 0.715 60 K HN 0.209 nan 8.250 nan 0.000 0.439 61 K N 0.243 120.637 120.400 -0.009 0.000 2.026 61 K HA -0.119 4.203 4.320 0.003 0.000 0.208 61 K C 2.060 178.644 176.600 -0.028 0.000 1.048 61 K CA 1.552 57.823 56.287 -0.027 0.000 0.929 61 K CB -0.170 32.288 32.500 -0.070 0.000 0.713 61 K HN 0.003 nan 8.250 nan 0.000 0.439 62 V N 1.649 121.512 119.914 -0.086 0.000 2.287 62 V HA -0.283 3.839 4.120 0.003 0.000 0.248 62 V C 2.471 178.613 176.094 0.079 0.000 1.053 62 V CA 2.082 64.371 62.300 -0.019 0.000 1.027 62 V CB -0.836 30.972 31.823 -0.025 0.000 0.646 62 V HN 0.367 nan 8.190 nan 0.000 0.447 63 A N 0.141 123.045 122.820 0.141 0.000 1.883 63 A HA -0.290 4.032 4.320 0.003 0.000 0.217 63 A C 1.978 179.741 177.584 0.299 0.000 1.186 63 A CA 2.261 54.480 52.037 0.302 0.000 0.624 63 A CB -0.773 18.376 19.000 0.248 0.000 0.822 63 A HN 0.547 nan 8.150 nan 0.000 0.444 64 D N -0.093 120.414 120.400 0.178 0.000 2.178 64 D HA -0.020 4.622 4.640 0.003 0.000 0.201 64 D C 2.149 178.531 176.300 0.137 0.000 0.980 64 D CA 1.392 55.488 54.000 0.160 0.000 0.842 64 D CB -0.396 40.465 40.800 0.101 0.000 0.948 64 D HN 0.450 nan 8.370 nan 0.000 0.472 65 A N 0.470 123.348 122.820 0.097 0.000 1.930 65 A HA -0.089 4.233 4.320 0.003 0.000 0.217 65 A C 2.324 179.932 177.584 0.041 0.000 1.175 65 A CA 0.762 52.838 52.037 0.065 0.000 0.627 65 A CB -0.667 18.361 19.000 0.046 0.000 0.815 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 L N -0.768 120.458 121.223 0.007 0.000 2.093 66 L HA -0.146 4.196 4.340 0.003 0.000 0.208 66 L C 2.740 179.501 176.870 -0.182 0.000 1.085 66 L CA 1.657 56.400 54.840 -0.162 0.000 0.755 66 L CB -0.917 40.868 42.059 -0.457 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.759 113.848 114.554 0.088 0.000 2.746 67 T HA -0.223 4.129 4.350 0.003 0.000 0.267 67 T C 1.729 176.520 174.700 0.151 0.000 1.039 67 T CA 1.715 63.966 62.100 0.251 0.000 1.142 67 T CB -0.383 68.733 68.868 0.413 0.000 0.866 67 T HN 0.409 nan 8.240 nan 0.000 0.444 68 N N 0.719 119.508 118.700 0.149 0.000 2.120 68 N HA -0.134 4.608 4.740 0.003 0.000 0.188 68 N C 2.171 177.819 175.510 0.230 0.000 1.024 68 N CA 1.146 54.312 53.050 0.193 0.000 0.852 68 N CB -0.167 38.402 38.487 0.137 0.000 1.003 68 N HN 0.374 nan 8.380 nan 0.000 0.424 69 A N 0.889 123.801 122.820 0.152 0.000 1.908 69 A HA -0.093 4.229 4.320 0.003 0.000 0.218 69 A C 2.426 180.164 177.584 0.256 0.000 1.181 69 A CA 1.367 53.521 52.037 0.195 0.000 0.627 69 A CB -0.859 18.227 19.000 0.144 0.000 0.818 69 A HN 0.217 nan 8.150 nan 0.000 0.445 70 V N -0.139 119.856 119.914 0.135 0.000 2.287 70 V HA -0.267 3.855 4.120 0.003 0.000 0.248 70 V C 3.031 179.125 176.094 -0.000 0.000 1.053 70 V CA 1.996 64.253 62.300 -0.072 0.000 1.027 70 V CB -1.238 30.457 31.823 -0.213 0.000 0.646 70 V HN 0.621 nan 8.190 nan 0.000 0.447 71 A N -1.033 121.811 122.820 0.041 0.000 2.070 71 A HA -0.196 4.126 4.320 0.003 0.000 0.220 71 A C 1.513 178.977 177.584 -0.200 0.000 1.159 71 A CA 1.648 53.648 52.037 -0.063 0.000 0.656 71 A CB -0.582 18.386 19.000 -0.054 0.000 0.800 71 A HN 0.765 nan 8.150 nan 0.000 0.453 72 H N -2.177 116.919 119.070 0.044 0.000 2.505 72 H HA 0.312 4.870 4.556 0.004 0.000 0.260 72 H C 1.039 176.399 175.328 0.053 0.000 1.168 72 H CA 0.041 56.114 56.048 0.042 0.000 0.945 72 H CB 0.595 30.382 29.762 0.042 0.000 1.800 72 H HN 0.122 nan 8.280 nan 0.000 0.586 73 V N 0.176 120.165 119.914 0.126 0.000 2.720 73 V HA -0.210 3.912 4.120 0.003 0.000 0.256 73 V C 1.174 177.324 176.094 0.094 0.000 1.082 73 V CA 2.086 64.467 62.300 0.134 0.000 1.101 73 V CB 0.058 31.924 31.823 0.072 0.000 0.693 73 V HN 0.597 nan 8.190 nan 0.000 0.479 74 D N -0.785 119.655 120.400 0.067 0.000 2.333 74 D HA 0.008 4.650 4.640 0.003 0.000 0.208 74 D C 0.920 177.248 176.300 0.046 0.000 0.984 74 D CA 0.734 54.761 54.000 0.045 0.000 0.873 74 D CB 0.249 41.065 40.800 0.027 0.000 0.935 74 D HN 0.494 nan 8.370 nan 0.000 0.521 75 D N 0.304 120.751 120.400 0.077 0.000 2.879 75 D HA 0.119 4.761 4.640 0.003 0.000 0.351 75 D C 1.302 177.633 176.300 0.052 0.000 1.239 75 D CA -0.089 53.947 54.000 0.059 0.000 0.771 75 D CB 0.344 41.196 40.800 0.086 0.000 1.176 75 D HN -0.065 nan 8.370 nan 0.000 0.496 76 M N -0.128 119.488 119.600 0.026 0.000 2.175 76 M HA -0.020 4.462 4.480 0.003 0.000 0.264 76 M C -0.915 175.363 176.300 -0.037 0.000 1.063 76 M CA 1.320 56.623 55.300 0.004 0.000 1.119 76 M CB -1.243 31.349 32.600 -0.013 0.000 1.377 76 M HN 0.071 nan 8.290 nan 0.000 0.415 77 P HA -0.134 nan 4.420 nan 0.000 0.215 77 P C 1.023 178.363 177.300 0.066 0.000 1.157 77 P CA 1.304 64.293 63.100 -0.185 0.000 0.874 77 P CB -0.157 31.300 31.700 -0.405 0.000 0.790 78 N N -0.812 117.908 118.700 0.033 0.000 2.106 78 N HA -0.107 4.635 4.740 0.003 0.000 0.188 78 N C 1.730 177.243 175.510 0.005 0.000 1.029 78 N CA 1.630 54.714 53.050 0.055 0.000 0.848 78 N CB -1.005 37.498 38.487 0.027 0.000 1.007 78 N HN 0.018 nan 8.380 nan 0.000 0.423 79 A N 0.808 123.586 122.820 -0.071 0.000 1.933 79 A HA -0.014 4.308 4.320 0.003 0.000 0.218 79 A C 1.907 179.442 177.584 -0.080 0.000 1.175 79 A CA 0.923 52.842 52.037 -0.197 0.000 0.628 79 A CB -0.415 18.347 19.000 -0.396 0.000 0.814 79 A HN 0.261 nan 8.150 nan 0.000 0.444 80 L N 0.664 121.891 121.223 0.005 0.000 2.741 80 L HA 0.039 4.381 4.340 0.003 0.000 0.237 80 L C 2.211 179.150 176.870 0.115 0.000 1.178 80 L CA 0.578 55.449 54.840 0.050 0.000 0.973 80 L CB -0.180 41.903 42.059 0.041 0.000 1.255 80 L HN 0.522 nan 8.230 nan 0.000 0.498 81 S N 0.656 116.431 115.700 0.125 0.000 2.383 81 S HA -0.246 4.226 4.470 0.003 0.000 0.229 81 S C 2.180 176.778 174.600 -0.004 0.000 1.030 81 S CA 1.112 59.361 58.200 0.082 0.000 1.002 81 S CB -0.237 62.990 63.200 0.045 0.000 0.829 81 S HN 0.414 nan 8.310 nan 0.000 0.467 82 A N 1.923 124.750 122.820 0.012 0.000 1.930 82 A HA 0.182 4.504 4.320 0.003 0.000 0.217 82 A C 2.328 179.950 177.584 0.063 0.000 1.175 82 A CA 1.313 53.355 52.037 0.009 0.000 0.627 82 A CB -0.785 18.224 19.000 0.015 0.000 0.815 82 A HN 0.546 nan 8.150 nan 0.000 0.443 83 L N -0.638 120.652 121.223 0.111 0.000 2.141 83 L HA -0.118 4.224 4.340 0.003 0.000 0.209 83 L C 2.890 179.930 176.870 0.283 0.000 1.094 83 L CA 1.354 56.330 54.840 0.227 0.000 0.763 83 L CB -0.372 41.797 42.059 0.184 0.000 0.908 83 L HN 0.536 nan 8.230 nan 0.000 0.437 84 S N -0.231 115.567 115.700 0.164 0.000 2.368 84 S HA -0.189 4.283 4.470 0.003 0.000 0.224 84 S C 1.631 176.348 174.600 0.196 0.000 1.029 84 S CA 1.356 59.646 58.200 0.151 0.000 0.988 84 S CB -0.151 63.105 63.200 0.094 0.000 0.838 84 S HN 0.372 nan 8.310 nan 0.000 0.462 85 D N 1.118 121.584 120.400 0.110 0.000 2.104 85 D HA -0.096 4.546 4.640 0.003 0.000 0.194 85 D C 1.903 178.280 176.300 0.129 0.000 0.994 85 D CA 1.111 55.156 54.000 0.076 0.000 0.830 85 D CB -0.534 40.177 40.800 -0.148 0.000 0.959 85 D HN 0.376 nan 8.370 nan 0.000 0.452 86 L N 0.211 121.487 121.223 0.087 0.000 2.005 86 L HA -0.148 4.194 4.340 0.003 0.000 0.207 86 L C 2.053 178.900 176.870 -0.039 0.000 1.072 86 L CA 1.911 56.752 54.840 0.002 0.000 0.744 86 L CB -0.489 41.538 42.059 -0.054 0.000 0.895 86 L HN 0.039 nan 8.230 nan 0.000 0.433 87 H N -1.315 117.815 119.070 0.100 0.000 2.436 87 H HA 0.174 4.733 4.556 0.004 0.000 0.294 87 H C 1.913 177.282 175.328 0.069 0.000 1.048 87 H CA 1.183 57.299 56.048 0.114 0.000 1.353 87 H CB -0.048 29.846 29.762 0.220 0.000 1.414 87 H HN 0.481 nan 8.280 nan 0.000 0.536 88 A N -0.327 122.575 122.820 0.137 0.000 1.963 88 A HA 0.017 4.339 4.320 0.003 0.000 0.207 88 A C 1.645 179.180 177.584 -0.082 0.000 1.243 88 A CA 0.342 52.368 52.037 -0.018 0.000 0.728 88 A CB -0.068 18.852 19.000 -0.133 0.000 0.895 88 A HN 0.383 nan 8.150 nan 0.000 0.467 89 H N -0.349 118.714 119.070 -0.012 0.000 2.317 89 H HA 0.010 4.568 4.556 0.003 0.000 0.304 89 H C 2.021 177.338 175.328 -0.018 0.000 1.067 89 H CA 1.606 57.639 56.048 -0.025 0.000 1.352 89 H CB 0.098 29.831 29.762 -0.048 0.000 1.398 89 H HN 0.471 nan 8.280 nan 0.000 0.510 90 K N 1.049 121.515 120.400 0.111 0.000 2.029 90 K HA 0.003 4.325 4.320 0.003 0.000 0.205 90 K C 2.152 178.762 176.600 0.018 0.000 1.042 90 K CA 0.452 56.762 56.287 0.039 0.000 0.949 90 K CB 0.097 32.600 32.500 0.004 0.000 0.740 90 K HN 0.057 nan 8.250 nan 0.000 0.442 91 L N 0.702 121.929 121.223 0.007 0.000 2.313 91 L HA 0.111 4.453 4.340 0.003 0.000 0.214 91 L C 0.370 177.303 176.870 0.104 0.000 1.119 91 L CA 0.262 55.118 54.840 0.026 0.000 0.809 91 L CB -0.154 41.879 42.059 -0.043 0.000 0.933 91 L HN 0.221 nan 8.230 nan 0.000 0.449 92 R N -0.092 120.460 120.500 0.086 0.000 3.251 92 R HA -0.142 4.200 4.340 0.003 0.000 0.249 92 R C -0.499 175.908 176.300 0.179 0.000 0.949 92 R CA -0.127 56.032 56.100 0.098 0.000 0.645 92 R CB -2.088 28.254 30.300 0.071 0.000 1.065 92 R HN 0.054 nan 8.270 nan 0.000 0.452 93 V N 1.200 121.215 119.914 0.168 0.000 2.529 93 V HA -0.038 4.084 4.120 0.003 0.000 0.292 93 V C 1.158 177.361 176.094 0.182 0.000 1.028 93 V CA 0.055 62.422 62.300 0.111 0.000 1.074 93 V CB 0.897 32.773 31.823 0.087 0.000 0.958 93 V HN 0.225 nan 8.190 nan 0.000 0.481 94 D N 6.991 127.529 120.400 0.229 0.000 2.425 94 D HA 0.078 4.720 4.640 0.003 0.000 0.247 94 D C -1.552 174.856 176.300 0.180 0.000 1.147 94 D CA -1.574 52.534 54.000 0.180 0.000 0.879 94 D CB 1.924 42.845 40.800 0.201 0.000 1.179 94 D HN 0.253 nan 8.370 nan 0.000 0.456 95 P HA -0.157 nan 4.420 nan 0.000 0.221 95 P C 1.520 178.905 177.300 0.141 0.000 1.145 95 P CA 0.321 63.489 63.100 0.113 0.000 0.795 95 P CB 0.258 31.949 31.700 -0.015 0.000 0.775 96 V N 0.076 120.043 119.914 0.089 0.000 2.392 96 V HA -0.313 3.809 4.120 0.003 0.000 0.249 96 V C 1.617 177.722 176.094 0.018 0.000 1.059 96 V CA 2.308 64.630 62.300 0.038 0.000 1.051 96 V CB -1.191 30.645 31.823 0.021 0.000 0.658 96 V HN 0.112 nan 8.190 nan 0.000 0.455 97 N N -0.535 118.194 118.700 0.050 0.000 2.223 97 N HA -0.108 4.634 4.740 0.003 0.000 0.185 97 N C 1.557 176.981 175.510 -0.144 0.000 1.016 97 N CA 1.655 54.669 53.050 -0.060 0.000 0.863 97 N CB -0.305 38.113 38.487 -0.115 0.000 0.983 97 N HN 0.548 nan 8.380 nan 0.000 0.429 98 F N 1.273 121.165 119.950 -0.097 0.000 2.186 98 F HA -0.000 4.529 4.527 0.003 0.000 0.299 98 F C 2.023 177.771 175.800 -0.087 0.000 1.090 98 F CA 0.953 58.894 58.000 -0.098 0.000 1.307 98 F CB -0.064 38.870 39.000 -0.109 0.000 1.019 98 F HN -0.068 nan 8.300 nan 0.000 0.489 99 K N 0.121 120.565 120.400 0.074 0.000 2.148 99 K HA -0.102 4.220 4.320 0.003 0.000 0.204 99 K C 1.975 178.547 176.600 -0.046 0.000 1.050 99 K CA 1.079 57.373 56.287 0.011 0.000 0.942 99 K CB -0.300 32.186 32.500 -0.023 0.000 0.724 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.396 121.523 121.223 -0.160 0.000 2.027 100 L HA -0.163 4.179 4.340 0.003 0.000 0.206 100 L C 2.369 179.194 176.870 -0.075 0.000 1.074 100 L CA 0.542 55.204 54.840 -0.296 0.000 0.745 100 L CB -0.444 41.275 42.059 -0.566 0.000 0.898 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.528 120.633 121.223 -0.103 0.000 2.083 101 L HA -0.143 4.199 4.340 0.003 0.000 0.209 101 L C 2.578 179.436 176.870 -0.019 0.000 1.083 101 L CA 1.660 56.447 54.840 -0.089 0.000 0.752 101 L CB -0.522 41.423 42.059 -0.190 0.000 0.899 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.220 114.487 115.700 0.012 0.000 2.359 102 S HA -0.284 4.188 4.470 0.003 0.000 0.224 102 S C 1.947 176.607 174.600 0.099 0.000 1.035 102 S CA 1.493 59.729 58.200 0.059 0.000 1.018 102 S CB -0.627 62.617 63.200 0.074 0.000 0.876 102 S HN 0.777 nan 8.310 nan 0.000 0.448 103 H N 0.670 119.763 119.070 0.039 0.000 2.319 103 H HA -0.082 4.476 4.556 0.003 0.000 0.299 103 H C 2.109 177.480 175.328 0.072 0.000 1.092 103 H CA 1.806 57.897 56.048 0.072 0.000 1.302 103 H CB -0.841 28.961 29.762 0.067 0.000 1.373 103 H HN 0.370 nan 8.280 nan 0.000 0.497 104 C N 0.085 119.322 119.300 -0.104 0.000 2.422 104 C HA -0.046 4.416 4.460 0.003 0.000 0.279 104 C C 2.954 177.875 174.990 -0.114 0.000 1.305 104 C CA 0.818 59.752 59.018 -0.140 0.000 1.757 104 C CB -1.154 26.585 27.740 -0.002 0.000 1.962 104 C HN 0.556 nan 8.230 nan 0.000 0.499 105 L N 0.029 121.230 121.223 -0.037 0.000 2.072 105 L HA -0.116 4.226 4.340 0.003 0.000 0.205 105 L C 2.544 179.409 176.870 -0.008 0.000 1.079 105 L CA 1.278 56.136 54.840 0.031 0.000 0.752 105 L CB -0.527 41.601 42.059 0.115 0.000 0.906 105 L HN 0.353 nan 8.230 nan 0.000 0.436 106 L N -1.056 120.154 121.223 -0.021 0.000 2.046 106 L HA -0.206 4.136 4.340 0.003 0.000 0.208 106 L C 2.556 179.215 176.870 -0.351 0.000 1.077 106 L CA 0.915 55.721 54.840 -0.055 0.000 0.747 106 L CB -0.666 41.435 42.059 0.070 0.000 0.896 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.360 119.341 119.914 -0.354 0.000 2.295 107 V HA -0.293 3.829 4.120 0.003 0.000 0.246 107 V C 2.591 178.477 176.094 -0.348 0.000 1.049 107 V CA 2.400 64.470 62.300 -0.382 0.000 1.024 107 V CB -0.754 30.856 31.823 -0.356 0.000 0.648 107 V HN 0.486 nan 8.190 nan 0.000 0.447 108 T N 0.499 114.904 114.554 -0.248 0.000 2.684 108 T HA -0.153 4.199 4.350 0.003 0.000 0.267 108 T C 1.873 176.389 174.700 -0.307 0.000 1.036 108 T CA 1.662 63.645 62.100 -0.195 0.000 1.148 108 T CB -0.324 68.481 68.868 -0.104 0.000 0.863 108 T HN 0.310 nan 8.240 nan 0.000 0.436 109 L N 0.698 121.725 121.223 -0.327 0.000 2.083 109 L HA -0.070 4.272 4.340 0.003 0.000 0.209 109 L C 3.042 179.605 176.870 -0.512 0.000 1.083 109 L CA 1.166 55.800 54.840 -0.343 0.000 0.752 109 L CB -0.686 41.328 42.059 -0.076 0.000 0.899 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 A N 0.061 122.336 122.820 -0.910 0.000 1.930 110 A HA -0.105 4.218 4.320 0.003 0.000 0.217 110 A C 2.506 179.798 177.584 -0.486 0.000 1.175 110 A CA 1.570 52.987 52.037 -1.033 0.000 0.627 110 A CB -0.580 17.659 19.000 -1.270 0.000 0.815 110 A HN 0.387 nan 8.150 nan 0.000 0.443 111 A N -1.808 120.750 122.820 -0.437 0.000 2.015 111 A HA -0.107 4.215 4.320 0.003 0.000 0.219 111 A C 2.004 179.305 177.584 -0.471 0.000 1.163 111 A CA 1.441 53.238 52.037 -0.400 0.000 0.646 111 A CB -0.603 18.150 19.000 -0.412 0.000 0.806 111 A HN 0.670 nan 8.150 nan 0.000 0.448 112 H N -1.738 117.113 119.070 -0.365 0.000 2.557 112 H HA 0.319 4.877 4.556 0.004 0.000 0.281 112 H C -0.016 175.176 175.328 -0.226 0.000 0.990 112 H CA 0.512 56.357 56.048 -0.339 0.000 1.278 112 H CB 0.412 29.783 29.762 -0.651 0.000 1.451 112 H HN 0.294 nan 8.280 nan 0.000 0.516 113 L N 3.210 124.375 121.223 -0.096 0.000 2.637 113 L HA 0.189 4.531 4.340 0.003 0.000 0.241 113 L C -1.623 175.253 176.870 0.010 0.000 1.398 113 L CA -1.326 53.501 54.840 -0.021 0.000 0.895 113 L CB 1.616 43.687 42.059 0.020 0.000 1.183 113 L HN -0.025 nan 8.230 nan 0.000 0.497 114 P HA -0.248 nan 4.420 nan 0.000 0.216 114 P C 1.465 178.812 177.300 0.079 0.000 1.153 114 P CA 1.646 64.763 63.100 0.027 0.000 0.858 114 P CB 0.488 32.181 31.700 -0.012 0.000 0.789 115 A N 0.411 123.262 122.820 0.052 0.000 1.902 115 A HA -0.203 4.119 4.320 0.003 0.000 0.217 115 A C 2.092 179.719 177.584 0.071 0.000 1.181 115 A CA 1.953 54.021 52.037 0.052 0.000 0.623 115 A CB -1.188 17.832 19.000 0.033 0.000 0.818 115 A HN 0.178 nan 8.150 nan 0.000 0.443 116 E N -1.447 118.806 120.200 0.089 0.000 2.285 116 E HA 0.040 4.392 4.350 0.003 0.000 0.194 116 E C 0.439 177.127 176.600 0.147 0.000 0.997 116 E CA 0.178 56.639 56.400 0.102 0.000 0.845 116 E CB -0.161 29.597 29.700 0.098 0.000 0.782 116 E HN 0.549 nan 8.360 nan 0.000 0.491 117 F N 2.813 122.770 119.950 0.013 0.000 2.666 117 F HA 0.090 4.619 4.527 0.003 0.000 0.362 117 F C 0.392 176.220 175.800 0.046 0.000 1.190 117 F CA -0.468 57.543 58.000 0.018 0.000 1.328 117 F CB -0.675 38.310 39.000 -0.026 0.000 1.682 117 F HN -0.182 nan 8.300 nan 0.000 0.623 118 T N 0.469 114.982 114.554 -0.068 0.000 2.788 118 T HA 0.236 4.588 4.350 0.003 0.000 0.287 118 T C -1.579 173.026 174.700 -0.157 0.000 1.007 118 T CA -1.496 60.564 62.100 -0.066 0.000 1.005 118 T CB 1.180 70.029 68.868 -0.031 0.000 1.012 118 T HN 0.097 nan 8.240 nan 0.000 0.530 119 P HA 0.002 nan 4.420 nan 0.000 0.215 119 P C 1.653 178.882 177.300 -0.118 0.000 1.153 119 P CA 1.454 64.495 63.100 -0.099 0.000 0.853 119 P CB -0.316 31.349 31.700 -0.058 0.000 0.788 120 A N -0.752 122.018 122.820 -0.083 0.000 1.930 120 A HA -0.125 4.197 4.320 0.003 0.000 0.217 120 A C 2.315 179.859 177.584 -0.066 0.000 1.175 120 A CA 1.559 53.556 52.037 -0.066 0.000 0.627 120 A CB -1.612 17.363 19.000 -0.042 0.000 0.815 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.590 119.273 119.914 -0.084 0.000 2.453 121 V HA -0.256 3.866 4.120 0.003 0.000 0.247 121 V C 2.381 178.418 176.094 -0.094 0.000 1.048 121 V CA 2.116 64.374 62.300 -0.070 0.000 1.049 121 V CB -0.972 30.818 31.823 -0.056 0.000 0.672 121 V HN 0.869 nan 8.190 nan 0.000 0.457 122 H N 0.338 119.150 119.070 -0.431 0.000 2.319 122 H HA -0.196 4.362 4.556 0.003 0.000 0.299 122 H C 2.255 177.488 175.328 -0.158 0.000 1.092 122 H CA 1.508 57.243 56.048 -0.522 0.000 1.302 122 H CB 0.093 29.357 29.762 -0.829 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.240 123.025 122.820 -0.058 0.000 1.883 123 A HA -0.184 4.138 4.320 0.003 0.000 0.217 123 A C 2.607 180.205 177.584 0.024 0.000 1.186 123 A CA 1.889 53.889 52.037 -0.062 0.000 0.624 123 A CB -0.818 18.127 19.000 -0.091 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.146 115.571 115.700 0.027 0.000 2.355 124 S HA -0.075 4.397 4.470 0.003 0.000 0.222 124 S C 1.828 176.502 174.600 0.123 0.000 1.031 124 S CA 1.440 59.673 58.200 0.055 0.000 0.993 124 S CB -0.474 62.740 63.200 0.024 0.000 0.859 124 S HN 0.489 nan 8.310 nan 0.000 0.453 125 L N 1.170 122.480 121.223 0.146 0.000 2.083 125 L HA -0.171 4.171 4.340 0.003 0.000 0.209 125 L C 2.338 179.367 176.870 0.264 0.000 1.083 125 L CA 1.439 56.423 54.840 0.240 0.000 0.752 125 L CB -0.554 41.664 42.059 0.266 0.000 0.899 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 D N 0.086 120.621 120.400 0.225 0.000 2.097 126 D HA -0.197 4.446 4.640 0.003 0.000 0.195 126 D C 2.176 178.552 176.300 0.125 0.000 0.989 126 D CA 1.342 55.455 54.000 0.189 0.000 0.827 126 D CB 0.173 41.083 40.800 0.183 0.000 0.966 126 D HN 0.115 nan 8.370 nan 0.000 0.456 127 K N -0.778 119.689 120.400 0.112 0.000 2.057 127 K HA -0.129 4.193 4.320 0.003 0.000 0.207 127 K C 2.038 178.699 176.600 0.101 0.000 1.049 127 K CA 0.999 57.334 56.287 0.081 0.000 0.931 127 K CB -0.335 32.206 32.500 0.069 0.000 0.714 127 K HN 0.216 nan 8.250 nan 0.000 0.440 128 F N 1.898 121.849 119.950 0.001 0.000 2.102 128 F HA -0.148 4.381 4.527 0.003 0.000 0.298 128 F C 1.702 177.483 175.800 -0.031 0.000 1.105 128 F CA 1.341 59.328 58.000 -0.022 0.000 1.239 128 F CB -0.314 38.669 39.000 -0.028 0.000 0.991 128 F HN -0.130 nan 8.300 nan 0.000 0.474 129 L N 0.093 121.238 121.223 -0.129 0.000 2.131 129 L HA -0.169 4.173 4.340 0.003 0.000 0.210 129 L C 2.781 179.542 176.870 -0.181 0.000 1.092 129 L CA 1.022 55.713 54.840 -0.249 0.000 0.759 129 L CB -1.244 40.801 42.059 -0.025 0.000 0.903 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 A N -0.632 122.133 122.820 -0.091 0.000 1.898 130 A HA -0.172 4.150 4.320 0.003 0.000 0.216 130 A C 2.527 180.029 177.584 -0.138 0.000 1.181 130 A CA 2.001 53.992 52.037 -0.077 0.000 0.620 130 A CB -0.521 18.459 19.000 -0.032 0.000 0.819 130 A HN 0.348 nan 8.150 nan 0.000 0.442 131 S N -0.474 115.128 115.700 -0.164 0.000 2.368 131 S HA -0.109 4.363 4.470 0.003 0.000 0.224 131 S C 1.900 176.349 174.600 -0.252 0.000 1.029 131 S CA 1.320 59.414 58.200 -0.177 0.000 0.988 131 S CB -0.404 62.720 63.200 -0.126 0.000 0.838 131 S HN 0.335 nan 8.310 nan 0.000 0.462 132 V N 1.821 121.503 119.914 -0.386 0.000 2.295 132 V HA -0.179 3.943 4.120 0.003 0.000 0.246 132 V C 2.415 178.345 176.094 -0.274 0.000 1.049 132 V CA 1.956 64.028 62.300 -0.380 0.000 1.024 132 V CB -0.948 30.542 31.823 -0.556 0.000 0.648 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.293 115.262 115.700 -0.242 0.000 2.359 133 S HA -0.227 4.245 4.470 0.003 0.000 0.224 133 S C 2.070 176.393 174.600 -0.463 0.000 1.035 133 S CA 2.032 60.031 58.200 -0.334 0.000 1.018 133 S CB -0.526 62.592 63.200 -0.136 0.000 0.876 133 S HN 0.687 nan 8.310 nan 0.000 0.448 134 T N 2.173 116.554 114.554 -0.287 0.000 2.746 134 T HA -0.064 4.288 4.350 0.003 0.000 0.267 134 T C 1.946 176.517 174.700 -0.215 0.000 1.039 134 T CA 1.220 63.178 62.100 -0.237 0.000 1.142 134 T CB -0.455 68.314 68.868 -0.166 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.209 121.004 119.914 -0.199 0.000 2.295 135 V HA -0.105 4.017 4.120 0.003 0.000 0.246 135 V C 2.364 178.439 176.094 -0.031 0.000 1.049 135 V CA 1.334 63.565 62.300 -0.116 0.000 1.024 135 V CB -0.571 31.180 31.823 -0.120 0.000 0.648 135 V HN 0.326 nan 8.190 nan 0.000 0.447 136 L N 0.754 121.864 121.223 -0.190 0.000 2.362 136 L HA -0.074 4.268 4.340 0.003 0.000 0.219 136 L C 2.268 178.976 176.870 -0.271 0.000 1.134 136 L CA 2.252 56.967 54.840 -0.208 0.000 0.807 136 L CB -0.991 40.874 42.059 -0.323 0.000 0.927 136 L HN 0.643 nan 8.230 nan 0.000 0.447 137 T N -6.187 108.134 114.554 -0.389 0.000 3.054 137 T HA 0.229 4.581 4.350 0.003 0.000 0.255 137 T C 0.759 175.367 174.700 -0.153 0.000 1.035 137 T CA -0.202 61.709 62.100 -0.315 0.000 0.941 137 T CB 0.054 68.649 68.868 -0.454 0.000 1.026 137 T HN 0.029 nan 8.240 nan 0.000 0.533 138 S N 1.710 117.371 115.700 -0.064 0.000 2.525 138 S HA 0.457 4.929 4.470 0.003 0.000 0.290 138 S C -0.305 174.326 174.600 0.053 0.000 1.152 138 S CA -0.905 57.309 58.200 0.023 0.000 1.072 138 S CB 1.274 64.533 63.200 0.099 0.000 1.027 138 S HN 0.279 nan 8.310 nan 0.000 0.500 139 K N 2.890 123.251 120.400 -0.064 0.000 2.268 139 K HA 0.225 4.547 4.320 0.003 0.000 0.276 139 K C -0.740 175.893 176.600 0.055 0.000 1.080 139 K CA -0.249 55.915 56.287 -0.205 0.000 0.910 139 K CB 0.535 32.780 32.500 -0.425 0.000 1.163 139 K HN 0.845 nan 8.250 nan 0.000 0.465 140 Y N 0.554 120.897 120.300 0.073 0.000 2.707 140 Y HA 0.456 5.008 4.550 0.004 0.000 0.249 140 Y C -0.026 175.912 175.900 0.063 0.000 1.166 140 Y CA -0.983 57.144 58.100 0.045 0.000 1.184 140 Y CB 0.706 39.174 38.460 0.013 0.000 1.240 140 Y HN 0.338 nan 8.280 nan 0.000 0.547 141 R N 0.000 120.476 120.500 -0.040 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 141 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535