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 3b75_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 L N 3.125 124.355 121.223 0.011 0.000 2.350 2 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 2 L C 0.997 177.875 176.870 0.013 0.000 1.099 2 L CA -0.053 54.802 54.840 0.024 0.000 0.808 2 L CB 1.704 43.795 42.059 0.053 0.000 1.149 2 L HN 0.958 nan 8.230 nan 0.000 0.442 3 S N 1.949 117.654 115.700 0.009 0.000 2.681 3 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 3 S C -1.972 172.630 174.600 0.002 0.000 1.209 3 S CA -1.137 57.065 58.200 0.002 0.000 0.988 3 S CB 1.275 64.475 63.200 -0.001 0.000 1.006 3 S HN 0.406 nan 8.310 nan 0.000 0.558 4 P HA 0.091 nan 4.420 nan 0.000 0.217 4 P C 1.421 178.718 177.300 -0.005 0.000 1.151 4 P CA 1.609 64.707 63.100 -0.003 0.000 0.828 4 P CB -0.242 31.455 31.700 -0.004 0.000 0.788 5 A N -0.291 122.526 122.820 -0.005 0.000 2.014 5 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 5 A C 1.909 179.489 177.584 -0.006 0.000 1.163 5 A CA 1.575 53.608 52.037 -0.006 0.000 0.652 5 A CB -1.199 17.797 19.000 -0.007 0.000 0.808 5 A HN 0.068 nan 8.150 nan 0.000 0.449 6 D N 0.399 120.798 120.400 -0.002 0.000 2.084 6 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 6 D C 1.862 178.156 176.300 -0.011 0.000 0.990 6 D CA 1.536 55.538 54.000 0.003 0.000 0.826 6 D CB -0.291 40.521 40.800 0.021 0.000 0.971 6 D HN 0.504 nan 8.370 nan 0.000 0.453 7 K N 0.192 120.583 120.400 -0.014 0.000 2.103 7 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 7 K C 2.218 178.791 176.600 -0.044 0.000 1.048 7 K CA 1.231 57.496 56.287 -0.037 0.000 0.930 7 K CB -0.265 32.224 32.500 -0.019 0.000 0.716 7 K HN 0.051 nan 8.250 nan 0.000 0.444 8 T N 1.377 115.916 114.554 -0.024 0.000 2.643 8 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 8 T C 1.540 176.231 174.700 -0.015 0.000 1.045 8 T CA 1.867 63.957 62.100 -0.017 0.000 1.155 8 T CB -0.485 68.377 68.868 -0.010 0.000 0.863 8 T HN 0.328 nan 8.240 nan 0.000 0.420 9 N N 0.417 119.109 118.700 -0.013 0.000 2.061 9 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 9 N C 1.833 177.341 175.510 -0.004 0.000 1.030 9 N CA 1.167 54.215 53.050 -0.004 0.000 0.856 9 N CB -0.375 38.111 38.487 -0.003 0.000 1.023 9 N HN 0.111 nan 8.380 nan 0.000 0.424 10 V N 1.158 121.042 119.914 -0.049 0.000 2.270 10 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 10 V C 2.054 178.101 176.094 -0.079 0.000 1.043 10 V CA 1.571 63.797 62.300 -0.123 0.000 1.014 10 V CB -0.395 31.212 31.823 -0.360 0.000 0.645 10 V HN 0.269 nan 8.190 nan 0.000 0.447 11 K N 0.238 120.590 120.400 -0.080 0.000 2.032 11 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 11 K C 2.316 178.939 176.600 0.039 0.000 1.048 11 K CA 1.654 57.932 56.287 -0.014 0.000 0.927 11 K CB -0.507 31.979 32.500 -0.022 0.000 0.712 11 K HN 0.467 nan 8.250 nan 0.000 0.441 12 A N 1.425 124.259 122.820 0.023 0.000 1.865 12 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 12 A C 2.370 179.983 177.584 0.048 0.000 1.191 12 A CA 2.154 54.208 52.037 0.029 0.000 0.623 12 A CB -0.793 18.218 19.000 0.019 0.000 0.826 12 A HN 0.375 nan 8.150 nan 0.000 0.444 13 A N -1.944 120.920 122.820 0.073 0.000 1.898 13 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 13 A C 2.136 179.805 177.584 0.142 0.000 1.183 13 A CA 1.165 53.264 52.037 0.103 0.000 0.622 13 A CB -0.832 18.246 19.000 0.129 0.000 0.824 13 A HN 0.841 nan 8.150 nan 0.000 0.444 14 W N 1.066 122.362 121.300 -0.007 0.000 2.402 14 W HA -0.106 4.554 4.660 -0.000 0.000 0.286 14 W C 1.887 178.422 176.519 0.025 0.000 1.221 14 W CA 1.312 58.664 57.345 0.011 0.000 1.257 14 W CB -0.311 29.119 29.460 -0.049 0.000 1.120 14 W HN 0.376 nan 8.180 nan 0.000 0.551 15 G N 1.050 109.868 108.800 0.030 0.000 2.479 15 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 15 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 15 G C 1.429 176.265 174.900 -0.106 0.000 1.115 15 G CA 0.531 45.607 45.100 -0.040 0.000 0.757 15 G HN 0.237 nan 8.290 nan 0.000 0.560 16 K N 0.338 120.675 120.400 -0.104 0.000 2.505 16 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 16 K C 1.865 178.373 176.600 -0.154 0.000 1.025 16 K CA -0.068 56.165 56.287 -0.091 0.000 1.086 16 K CB 0.525 33.002 32.500 -0.038 0.000 0.840 16 K HN 0.276 nan 8.250 nan 0.000 0.514 17 V N 0.550 120.274 119.914 -0.317 0.000 2.331 17 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 17 V C 1.829 177.745 176.094 -0.296 0.000 1.034 17 V CA 1.725 63.773 62.300 -0.420 0.000 1.027 17 V CB -0.774 30.491 31.823 -0.930 0.000 0.667 17 V HN 0.607 nan 8.190 nan 0.000 0.457 18 G N 0.702 109.343 108.800 -0.264 0.000 2.793 18 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.334 18 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.334 18 G C 1.239 176.051 174.900 -0.146 0.000 1.186 18 G CA 1.040 46.054 45.100 -0.144 0.000 0.960 18 G HN 1.138 nan 8.290 nan 0.000 0.562 19 A N -0.960 121.769 122.820 -0.151 0.000 2.123 19 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 19 A C 1.740 179.102 177.584 -0.370 0.000 1.152 19 A CA 1.602 53.495 52.037 -0.240 0.000 0.728 19 A CB -0.348 18.488 19.000 -0.274 0.000 0.814 19 A HN 0.750 nan 8.150 nan 0.000 0.464 20 H N -0.599 118.231 119.070 -0.399 0.000 2.547 20 H HA 0.206 4.762 4.556 -0.000 0.000 0.266 20 H C 2.293 177.211 175.328 -0.683 0.000 0.988 20 H CA 0.555 56.209 56.048 -0.658 0.000 1.147 20 H CB 0.015 29.082 29.762 -1.158 0.000 1.365 20 H HN 0.561 nan 8.280 nan 0.000 0.589 21 A N 1.233 123.858 122.820 -0.325 0.000 1.869 21 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 21 A C 2.768 180.350 177.584 -0.004 0.000 1.203 21 A CA 1.974 53.920 52.037 -0.151 0.000 0.638 21 A CB -1.254 17.711 19.000 -0.059 0.000 0.831 21 A HN 0.466 nan 8.150 nan 0.000 0.450 22 G N -1.118 107.672 108.800 -0.017 0.000 2.471 22 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 22 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 22 G C 1.412 176.338 174.900 0.044 0.000 1.125 22 G CA 1.074 46.190 45.100 0.027 0.000 0.775 22 G HN 0.728 nan 8.290 nan 0.000 0.548 23 E N -0.899 119.313 120.200 0.020 0.000 2.106 23 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 23 E C 1.811 178.568 176.600 0.261 0.000 0.984 23 E CA 0.635 57.101 56.400 0.110 0.000 0.806 23 E CB -0.109 29.650 29.700 0.099 0.000 0.750 23 E HN 0.456 nan 8.360 nan 0.000 0.458 24 Y N -0.372 119.942 120.300 0.023 0.000 2.347 24 Y HA 0.192 4.742 4.550 -0.000 0.000 0.294 24 Y C 2.390 178.287 175.900 -0.005 0.000 1.117 24 Y CA 1.007 59.088 58.100 -0.032 0.000 1.184 24 Y CB -0.752 37.684 38.460 -0.040 0.000 1.047 24 Y HN 0.152 nan 8.280 nan 0.000 0.546 25 G N -0.659 108.271 108.800 0.218 0.000 2.421 25 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 25 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 25 G C 1.880 176.823 174.900 0.072 0.000 1.143 25 G CA 0.838 46.023 45.100 0.141 0.000 0.784 25 G HN 0.400 nan 8.290 nan 0.000 0.541 26 A N 0.899 123.768 122.820 0.081 0.000 1.898 26 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 26 A C 2.116 179.705 177.584 0.010 0.000 1.181 26 A CA 1.934 54.003 52.037 0.055 0.000 0.620 26 A CB -0.413 18.624 19.000 0.061 0.000 0.819 26 A HN 0.459 nan 8.150 nan 0.000 0.442 27 E N 0.003 120.213 120.200 0.017 0.000 2.072 27 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 27 E C 2.117 178.665 176.600 -0.086 0.000 0.985 27 E CA 1.064 57.449 56.400 -0.025 0.000 0.801 27 E CB -0.309 29.369 29.700 -0.037 0.000 0.750 27 E HN 0.487 nan 8.360 nan 0.000 0.452 28 A N 1.453 124.215 122.820 -0.096 0.000 1.892 28 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 28 A C 2.260 179.737 177.584 -0.180 0.000 1.188 28 A CA 1.626 53.592 52.037 -0.118 0.000 0.631 28 A CB -0.931 18.033 19.000 -0.060 0.000 0.822 28 A HN 0.371 nan 8.150 nan 0.000 0.447 29 L N -1.001 120.089 121.223 -0.220 0.000 2.012 29 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 29 L C 2.758 179.232 176.870 -0.661 0.000 1.073 29 L CA 2.044 56.579 54.840 -0.507 0.000 0.748 29 L CB -0.521 41.320 42.059 -0.363 0.000 0.891 29 L HN 0.632 nan 8.230 nan 0.000 0.431 30 E N 0.538 120.579 120.200 -0.265 0.000 2.072 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 30 E C 2.193 178.741 176.600 -0.087 0.000 0.985 30 E CA 1.306 57.654 56.400 -0.088 0.000 0.801 30 E CB -0.040 29.677 29.700 0.028 0.000 0.750 30 E HN 0.212 nan 8.360 nan 0.000 0.452 31 R N -0.365 120.066 120.500 -0.115 0.000 2.105 31 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 31 R C 2.545 178.784 176.300 -0.100 0.000 1.135 31 R CA 1.876 57.914 56.100 -0.103 0.000 0.967 31 R CB -0.384 29.847 30.300 -0.116 0.000 0.861 31 R HN 0.362 nan 8.270 nan 0.000 0.442 32 M N -0.348 119.170 119.600 -0.137 0.000 2.156 32 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 32 M C 1.134 177.484 176.300 0.084 0.000 1.067 32 M CA 1.611 56.917 55.300 0.011 0.000 1.131 32 M CB 0.095 32.611 32.600 -0.140 0.000 1.368 32 M HN 0.019 nan 8.290 nan 0.000 0.416 33 F N 0.518 120.485 119.950 0.028 0.000 2.186 33 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 33 F C 2.120 177.917 175.800 -0.005 0.000 1.090 33 F CA 1.022 59.026 58.000 0.007 0.000 1.307 33 F CB -1.169 37.802 39.000 -0.048 0.000 1.019 33 F HN 0.125 nan 8.300 nan 0.000 0.489 34 L N -1.116 120.185 121.223 0.130 0.000 2.023 34 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 34 L C 2.499 179.326 176.870 -0.071 0.000 1.073 34 L CA 1.346 56.206 54.840 0.033 0.000 0.745 34 L CB -0.616 41.446 42.059 0.005 0.000 0.900 34 L HN 0.045 nan 8.230 nan 0.000 0.435 35 S N -0.970 114.598 115.700 -0.220 0.000 2.387 35 S HA -0.013 4.457 4.470 -0.000 0.000 0.226 35 S C 0.507 174.696 174.600 -0.685 0.000 1.026 35 S CA 0.914 58.775 58.200 -0.565 0.000 0.972 35 S CB -0.023 62.594 63.200 -0.972 0.000 0.814 35 S HN 0.239 nan 8.310 nan 0.000 0.477 36 F N 1.050 121.049 119.950 0.081 0.000 2.523 36 F HA 0.352 4.880 4.527 0.000 0.000 0.322 36 F C -2.015 173.860 175.800 0.125 0.000 1.361 36 F CA -2.096 55.959 58.000 0.092 0.000 1.151 36 F CB 1.162 40.213 39.000 0.085 0.000 1.391 36 F HN -0.014 nan 8.300 nan 0.000 0.566 37 P HA -0.193 nan 4.420 nan 0.000 0.218 37 P C 1.813 179.207 177.300 0.156 0.000 1.146 37 P CA 1.417 64.613 63.100 0.160 0.000 0.813 37 P CB 0.165 31.920 31.700 0.091 0.000 0.778 38 T N -0.225 114.434 114.554 0.175 0.000 2.803 38 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 38 T C 1.727 176.542 174.700 0.191 0.000 1.052 38 T CA 2.227 64.413 62.100 0.144 0.000 1.136 38 T CB -0.891 68.061 68.868 0.141 0.000 0.864 38 T HN 0.363 nan 8.240 nan 0.000 0.467 39 T N -0.333 114.397 114.554 0.293 0.000 2.929 39 T HA -0.022 4.328 4.350 -0.000 0.000 0.271 39 T C 1.770 176.741 174.700 0.452 0.000 1.085 39 T CA 0.933 63.283 62.100 0.417 0.000 1.125 39 T CB -0.292 68.834 68.868 0.430 0.000 0.874 39 T HN 0.382 nan 8.240 nan 0.000 0.494 40 K N 0.589 121.133 120.400 0.241 0.000 2.211 40 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 40 K C 2.554 179.169 176.600 0.025 0.000 1.047 40 K CA 1.364 57.670 56.287 0.031 0.000 0.935 40 K CB -0.620 31.818 32.500 -0.103 0.000 0.728 40 K HN 0.358 nan 8.250 nan 0.000 0.452 41 T N -0.102 114.434 114.554 -0.030 0.000 2.714 41 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 41 T C 1.338 175.849 174.700 -0.316 0.000 1.036 41 T CA 1.516 63.486 62.100 -0.217 0.000 1.148 41 T CB -0.237 68.412 68.868 -0.365 0.000 0.856 41 T HN 0.314 nan 8.240 nan 0.000 0.462 42 Y N -0.990 119.224 120.300 -0.143 0.000 2.519 42 Y HA 0.258 4.808 4.550 -0.000 0.000 0.287 42 Y C 0.489 175.965 175.900 -0.707 0.000 1.128 42 Y CA 0.074 57.932 58.100 -0.404 0.000 1.282 42 Y CB 0.246 38.415 38.460 -0.485 0.000 1.027 42 Y HN 0.202 nan 8.280 nan 0.000 0.551 43 F N 0.507 120.347 119.950 -0.183 0.000 2.530 43 F HA 0.333 4.860 4.527 0.000 0.000 0.318 43 F C -1.809 173.855 175.800 -0.226 0.000 1.356 43 F CA -2.414 55.381 58.000 -0.342 0.000 1.135 43 F CB 0.520 39.049 39.000 -0.785 0.000 1.315 43 F HN -0.102 nan 8.300 nan 0.000 0.549 44 P HA -0.111 nan 4.420 nan 0.000 0.221 44 P C 0.519 177.652 177.300 -0.279 0.000 1.150 44 P CA 1.588 64.519 63.100 -0.281 0.000 0.800 44 P CB 0.080 31.497 31.700 -0.471 0.000 0.787 45 H N -2.769 116.396 119.070 0.157 0.000 2.594 45 H HA 0.284 4.840 4.556 -0.000 0.000 0.279 45 H C 0.402 175.839 175.328 0.182 0.000 1.042 45 H CA -0.605 55.525 56.048 0.135 0.000 1.177 45 H CB -0.462 29.356 29.762 0.094 0.000 1.524 45 H HN 0.059 nan 8.280 nan 0.000 0.537 46 F N 1.624 121.616 119.950 0.069 0.000 2.496 46 F HA -0.007 4.520 4.527 -0.000 0.000 0.344 46 F C 0.853 176.649 175.800 -0.007 0.000 1.155 46 F CA -0.509 57.511 58.000 0.032 0.000 1.302 46 F CB 0.629 39.607 39.000 -0.036 0.000 1.159 46 F HN 0.154 nan 8.300 nan 0.000 0.595 47 D N 3.405 123.832 120.400 0.046 0.000 2.249 47 D HA 0.266 4.906 4.640 -0.000 0.000 0.246 47 D C -0.105 176.241 176.300 0.078 0.000 1.114 47 D CA -0.030 53.994 54.000 0.040 0.000 0.854 47 D CB 0.809 41.606 40.800 -0.005 0.000 1.132 47 D HN 0.446 nan 8.370 nan 0.000 0.461 48 L N 1.956 123.214 121.223 0.059 0.000 3.135 48 L HA 0.240 4.580 4.340 -0.000 0.000 0.279 48 L C 0.654 177.572 176.870 0.080 0.000 1.200 48 L CA -0.458 54.422 54.840 0.065 0.000 1.016 48 L CB 0.275 42.309 42.059 -0.042 0.000 1.391 48 L HN 0.186 nan 8.230 nan 0.000 0.588 49 S N 0.004 115.745 115.700 0.067 0.000 2.553 49 S HA -0.155 4.315 4.470 -0.000 0.000 0.293 49 S C 1.329 175.993 174.600 0.107 0.000 1.296 49 S CA 0.242 58.492 58.200 0.083 0.000 1.046 49 S CB 0.487 63.724 63.200 0.062 0.000 0.810 49 S HN 0.424 nan 8.310 nan 0.000 0.505 50 H N 2.051 121.150 119.070 0.049 0.000 2.394 50 H HA -0.134 4.422 4.556 0.000 0.000 0.297 50 H C 1.668 177.031 175.328 0.058 0.000 1.113 50 H CA 2.150 58.230 56.048 0.053 0.000 1.277 50 H CB -0.276 29.509 29.762 0.039 0.000 1.370 50 H HN 0.613 nan 8.280 nan 0.000 0.506 51 G N -0.831 107.895 108.800 -0.124 0.000 3.228 51 G HA2 0.011 3.971 3.960 -0.000 0.000 0.245 51 G HA3 0.011 3.971 3.960 -0.000 0.000 0.245 51 G C -0.139 174.721 174.900 -0.067 0.000 1.051 51 G CA 0.249 45.233 45.100 -0.193 0.000 0.809 51 G HN 0.558 nan 8.290 nan 0.000 0.531 52 S N 0.393 116.082 115.700 -0.018 0.000 3.551 52 S HA 0.036 4.506 4.470 -0.000 0.000 0.425 52 S C 1.803 176.401 174.600 -0.002 0.000 1.149 52 S CA 0.688 58.889 58.200 0.003 0.000 0.912 52 S CB 0.510 63.730 63.200 0.033 0.000 0.641 52 S HN 0.890 nan 8.310 nan 0.000 0.481 53 A N 4.249 127.063 122.820 -0.010 0.000 2.014 53 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 53 A C 2.174 179.753 177.584 -0.008 0.000 1.163 53 A CA 1.406 53.438 52.037 -0.008 0.000 0.652 53 A CB -0.624 18.368 19.000 -0.013 0.000 0.808 53 A HN 0.975 nan 8.150 nan 0.000 0.449 54 Q N -0.281 119.490 119.800 -0.048 0.000 2.084 54 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 54 Q C 1.944 177.964 176.000 0.033 0.000 0.978 54 Q CA 1.928 57.656 55.803 -0.124 0.000 0.844 54 Q CB -0.157 28.362 28.738 -0.365 0.000 0.898 54 Q HN 0.465 nan 8.270 nan 0.000 0.426 55 V N 1.270 121.260 119.914 0.126 0.000 2.453 55 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 55 V C 2.071 178.284 176.094 0.197 0.000 1.048 55 V CA 1.810 64.268 62.300 0.263 0.000 1.049 55 V CB -0.433 31.530 31.823 0.233 0.000 0.672 55 V HN 0.336 nan 8.190 nan 0.000 0.457 56 K N 0.640 121.103 120.400 0.105 0.000 2.057 56 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 56 K C 2.311 178.966 176.600 0.092 0.000 1.049 56 K CA 1.509 57.842 56.287 0.077 0.000 0.931 56 K CB -0.718 31.801 32.500 0.033 0.000 0.714 56 K HN 0.512 nan 8.250 nan 0.000 0.440 57 G N 1.347 110.205 108.800 0.096 0.000 2.480 57 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 57 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 57 G C 1.407 176.400 174.900 0.154 0.000 1.200 57 G CA 1.502 46.663 45.100 0.101 0.000 0.782 57 G HN 0.403 nan 8.290 nan 0.000 0.554 58 H N 0.695 119.864 119.070 0.165 0.000 2.353 58 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 58 H C 2.701 178.142 175.328 0.187 0.000 1.090 58 H CA 1.968 58.162 56.048 0.244 0.000 1.327 58 H CB -0.565 29.471 29.762 0.457 0.000 1.383 58 H HN 0.271 nan 8.280 nan 0.000 0.508 59 G N 0.636 109.540 108.800 0.172 0.000 2.469 59 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 59 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 59 G C 1.724 176.655 174.900 0.051 0.000 1.150 59 G CA 0.911 46.064 45.100 0.088 0.000 0.763 59 G HN 0.384 nan 8.290 nan 0.000 0.561 60 K N 0.461 120.893 120.400 0.053 0.000 2.097 60 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 60 K C 2.530 179.153 176.600 0.040 0.000 1.050 60 K CA 1.097 57.413 56.287 0.049 0.000 0.938 60 K CB -0.139 32.386 32.500 0.041 0.000 0.718 60 K HN 0.261 nan 8.250 nan 0.000 0.442 61 K N 0.136 120.536 120.400 -0.001 0.000 2.148 61 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 61 K C 2.004 178.594 176.600 -0.016 0.000 1.050 61 K CA 0.897 57.179 56.287 -0.008 0.000 0.942 61 K CB 0.080 32.568 32.500 -0.020 0.000 0.724 61 K HN -0.037 nan 8.250 nan 0.000 0.446 62 V N 1.372 121.241 119.914 -0.075 0.000 2.323 62 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 62 V C 2.355 178.495 176.094 0.078 0.000 1.041 62 V CA 1.979 64.262 62.300 -0.030 0.000 1.025 62 V CB -0.511 31.270 31.823 -0.069 0.000 0.656 62 V HN 0.325 nan 8.190 nan 0.000 0.451 63 A N 0.079 122.988 122.820 0.149 0.000 1.877 63 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 63 A C 1.965 179.749 177.584 0.333 0.000 1.186 63 A CA 1.956 54.189 52.037 0.327 0.000 0.620 63 A CB -0.710 18.487 19.000 0.329 0.000 0.822 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 D N 0.251 120.775 120.400 0.206 0.000 2.182 64 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 64 D C 2.093 178.485 176.300 0.152 0.000 0.986 64 D CA 1.437 55.544 54.000 0.178 0.000 0.847 64 D CB -0.384 40.483 40.800 0.112 0.000 0.942 64 D HN 0.458 nan 8.370 nan 0.000 0.467 65 A N 0.464 123.350 122.820 0.111 0.000 1.930 65 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 65 A C 2.364 179.982 177.584 0.058 0.000 1.175 65 A CA 0.691 52.772 52.037 0.073 0.000 0.627 65 A CB -0.637 18.396 19.000 0.055 0.000 0.815 65 A HN 0.193 nan 8.150 nan 0.000 0.443 66 L N -0.784 120.462 121.223 0.038 0.000 2.093 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 66 L C 2.744 179.570 176.870 -0.074 0.000 1.085 66 L CA 1.652 56.431 54.840 -0.102 0.000 0.755 66 L CB -0.868 40.956 42.059 -0.392 0.000 0.904 66 L HN 0.312 nan 8.230 nan 0.000 0.435 67 T N -0.532 114.154 114.554 0.219 0.000 2.720 67 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 67 T C 1.717 176.563 174.700 0.244 0.000 1.037 67 T CA 1.839 64.208 62.100 0.447 0.000 1.144 67 T CB -0.307 68.880 68.868 0.532 0.000 0.864 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 N N 1.287 120.099 118.700 0.186 0.000 2.216 68 N HA 0.044 4.784 4.740 -0.000 0.000 0.183 68 N C 1.922 177.545 175.510 0.189 0.000 1.017 68 N CA 1.272 54.428 53.050 0.176 0.000 0.861 68 N CB -0.452 38.090 38.487 0.092 0.000 0.986 68 N HN 0.323 nan 8.380 nan 0.000 0.428 69 A N 0.181 123.081 122.820 0.134 0.000 1.908 69 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 69 A C 2.376 180.122 177.584 0.270 0.000 1.181 69 A CA 1.794 53.934 52.037 0.173 0.000 0.627 69 A CB -0.974 18.092 19.000 0.110 0.000 0.818 69 A HN 0.173 nan 8.150 nan 0.000 0.445 70 V N -0.149 119.875 119.914 0.184 0.000 2.343 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 70 V C 3.029 179.163 176.094 0.066 0.000 1.051 70 V CA 1.939 64.236 62.300 -0.006 0.000 1.036 70 V CB -1.323 30.410 31.823 -0.149 0.000 0.654 70 V HN 0.620 nan 8.190 nan 0.000 0.451 71 A N -0.776 122.127 122.820 0.137 0.000 2.024 71 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 71 A C 1.584 179.149 177.584 -0.031 0.000 1.164 71 A CA 1.873 53.961 52.037 0.085 0.000 0.643 71 A CB -0.572 18.528 19.000 0.167 0.000 0.806 71 A HN 0.755 nan 8.150 nan 0.000 0.451 72 H N -2.255 116.847 119.070 0.053 0.000 2.492 72 H HA 0.315 4.871 4.556 -0.000 0.000 0.264 72 H C 1.088 176.447 175.328 0.051 0.000 1.150 72 H CA -0.004 56.072 56.048 0.046 0.000 0.962 72 H CB 0.308 30.096 29.762 0.044 0.000 1.766 72 H HN 0.116 nan 8.280 nan 0.000 0.589 73 V N 0.201 120.198 119.914 0.139 0.000 2.546 73 V HA -0.221 3.900 4.120 -0.000 0.000 0.254 73 V C 1.089 177.236 176.094 0.087 0.000 1.076 73 V CA 2.156 64.538 62.300 0.137 0.000 1.087 73 V CB 0.062 31.948 31.823 0.106 0.000 0.674 73 V HN 0.568 nan 8.190 nan 0.000 0.470 74 D N -0.892 119.542 120.400 0.058 0.000 2.340 74 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 74 D C 0.285 176.606 176.300 0.035 0.000 1.081 74 D CA 0.459 54.479 54.000 0.033 0.000 0.842 74 D CB 0.482 41.291 40.800 0.015 0.000 0.934 74 D HN 0.549 nan 8.370 nan 0.000 0.511 75 D N -0.229 120.211 120.400 0.067 0.000 3.007 75 D HA 0.150 4.790 4.640 -0.000 0.000 0.363 75 D C 1.319 177.666 176.300 0.078 0.000 1.474 75 D CA -0.008 54.037 54.000 0.074 0.000 0.767 75 D CB 0.243 41.111 40.800 0.114 0.000 1.227 75 D HN -0.167 nan 8.370 nan 0.000 0.471 76 M N -0.217 119.404 119.600 0.034 0.000 2.193 76 M HA 0.128 4.608 4.480 -0.000 0.000 0.265 76 M C -0.882 175.405 176.300 -0.023 0.000 1.071 76 M CA 0.929 56.234 55.300 0.009 0.000 1.140 76 M CB -1.019 31.570 32.600 -0.019 0.000 1.369 76 M HN 0.032 nan 8.290 nan 0.000 0.423 77 P HA -0.153 nan 4.420 nan 0.000 0.216 77 P C 0.572 177.932 177.300 0.100 0.000 1.157 77 P CA 1.536 64.555 63.100 -0.135 0.000 0.880 77 P CB -0.221 31.277 31.700 -0.336 0.000 0.791 78 N N -1.023 117.719 118.700 0.071 0.000 2.300 78 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 78 N C 1.676 177.214 175.510 0.047 0.000 1.016 78 N CA 1.173 54.279 53.050 0.092 0.000 0.876 78 N CB -1.138 37.392 38.487 0.072 0.000 0.979 78 N HN 0.049 nan 8.380 nan 0.000 0.432 79 A N 0.501 123.327 122.820 0.009 0.000 1.902 79 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 79 A C 1.419 178.959 177.584 -0.072 0.000 1.181 79 A CA 0.994 52.968 52.037 -0.105 0.000 0.623 79 A CB -0.398 18.490 19.000 -0.188 0.000 0.818 79 A HN 0.250 nan 8.150 nan 0.000 0.443 80 L N -0.323 120.899 121.223 -0.001 0.000 3.062 80 L HA 0.164 4.504 4.340 -0.000 0.000 0.255 80 L C 1.892 178.815 176.870 0.088 0.000 1.274 80 L CA 0.345 55.201 54.840 0.026 0.000 1.047 80 L CB 0.296 42.362 42.059 0.011 0.000 1.402 80 L HN 0.403 nan 8.230 nan 0.000 0.550 81 S N 1.211 116.966 115.700 0.091 0.000 2.370 81 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 81 S C 2.066 176.668 174.600 0.003 0.000 1.033 81 S CA 1.721 59.976 58.200 0.091 0.000 1.011 81 S CB 0.194 63.430 63.200 0.061 0.000 0.852 81 S HN 0.533 nan 8.310 nan 0.000 0.457 82 A N 0.304 123.131 122.820 0.012 0.000 2.067 82 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 82 A C 1.967 179.579 177.584 0.046 0.000 1.156 82 A CA 0.685 52.724 52.037 0.005 0.000 0.683 82 A CB -0.474 18.529 19.000 0.006 0.000 0.808 82 A HN 0.518 nan 8.150 nan 0.000 0.455 83 L N -0.461 120.815 121.223 0.090 0.000 2.313 83 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 83 L C 2.668 179.693 176.870 0.258 0.000 1.119 83 L CA 1.841 56.794 54.840 0.189 0.000 0.809 83 L CB -0.429 41.737 42.059 0.178 0.000 0.933 83 L HN 0.431 nan 8.230 nan 0.000 0.449 84 S N -1.024 114.761 115.700 0.142 0.000 2.371 84 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 84 S C 1.720 176.362 174.600 0.069 0.000 1.029 84 S CA 1.170 59.439 58.200 0.115 0.000 0.978 84 S CB -0.232 63.026 63.200 0.097 0.000 0.833 84 S HN 0.435 nan 8.310 nan 0.000 0.466 85 D N 1.305 121.705 120.400 0.000 0.000 2.160 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.189 85 D C 1.917 178.249 176.300 0.053 0.000 1.003 85 D CA 1.456 55.451 54.000 -0.007 0.000 0.846 85 D CB -0.729 40.042 40.800 -0.048 0.000 0.949 85 D HN 0.372 nan 8.370 nan 0.000 0.446 86 L N 0.296 121.537 121.223 0.029 0.000 1.970 86 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 86 L C 2.147 178.979 176.870 -0.063 0.000 1.071 86 L CA 2.026 56.837 54.840 -0.048 0.000 0.751 86 L CB -0.798 41.173 42.059 -0.146 0.000 0.889 86 L HN 0.124 nan 8.230 nan 0.000 0.432 87 H N -1.367 117.752 119.070 0.082 0.000 2.343 87 H HA 0.174 4.730 4.556 -0.000 0.000 0.303 87 H C 2.012 177.392 175.328 0.087 0.000 1.068 87 H CA 1.305 57.415 56.048 0.104 0.000 1.359 87 H CB -0.192 29.698 29.762 0.214 0.000 1.402 87 H HN 0.468 nan 8.280 nan 0.000 0.515 88 A N -0.268 122.664 122.820 0.187 0.000 1.878 88 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 88 A C 1.943 179.582 177.584 0.092 0.000 1.192 88 A CA 1.596 53.704 52.037 0.118 0.000 0.619 88 A CB -0.548 18.507 19.000 0.091 0.000 0.837 88 A HN 0.495 nan 8.150 nan 0.000 0.446 89 H N -1.136 117.941 119.070 0.012 0.000 2.415 89 H HA 0.110 4.666 4.556 0.000 0.000 0.297 89 H C 2.090 177.418 175.328 0.001 0.000 1.048 89 H CA 1.759 57.804 56.048 -0.005 0.000 1.365 89 H CB 0.223 29.966 29.762 -0.032 0.000 1.421 89 H HN 0.281 nan 8.280 nan 0.000 0.533 90 K N 0.145 120.585 120.400 0.067 0.000 2.216 90 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 90 K C 1.996 178.595 176.600 -0.002 0.000 1.041 90 K CA 0.646 56.950 56.287 0.029 0.000 0.966 90 K CB 0.004 32.536 32.500 0.054 0.000 0.955 90 K HN 0.336 nan 8.250 nan 0.000 0.468 91 L N 0.447 121.674 121.223 0.007 0.000 2.240 91 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 91 L C 0.532 177.459 176.870 0.095 0.000 1.106 91 L CA 0.298 55.157 54.840 0.032 0.000 0.793 91 L CB -0.220 41.825 42.059 -0.024 0.000 0.927 91 L HN 0.197 nan 8.230 nan 0.000 0.446 92 R N -0.076 120.468 120.500 0.074 0.000 3.267 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 92 R C -0.648 175.750 176.300 0.164 0.000 0.993 92 R CA -0.082 56.071 56.100 0.088 0.000 0.670 92 R CB -1.945 28.380 30.300 0.041 0.000 1.125 92 R HN 0.052 nan 8.270 nan 0.000 0.434 93 V N 1.122 121.112 119.914 0.126 0.000 2.529 93 V HA -0.029 4.091 4.120 -0.000 0.000 0.292 93 V C 1.161 177.330 176.094 0.125 0.000 1.028 93 V CA 0.004 62.300 62.300 -0.006 0.000 1.074 93 V CB 0.943 32.670 31.823 -0.160 0.000 0.958 93 V HN 0.239 nan 8.190 nan 0.000 0.481 94 D N 8.280 128.779 120.400 0.165 0.000 2.472 94 D HA 0.029 4.669 4.640 -0.000 0.000 0.248 94 D C -1.156 175.233 176.300 0.148 0.000 1.174 94 D CA -1.372 52.717 54.000 0.149 0.000 0.883 94 D CB 1.759 42.660 40.800 0.168 0.000 1.149 94 D HN 0.308 nan 8.370 nan 0.000 0.488 95 P HA -0.161 nan 4.420 nan 0.000 0.223 95 P C 1.605 178.987 177.300 0.137 0.000 1.144 95 P CA 0.269 63.472 63.100 0.172 0.000 0.783 95 P CB 0.311 32.038 31.700 0.044 0.000 0.771 96 V N 0.601 120.557 119.914 0.070 0.000 2.469 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 96 V C 1.834 177.912 176.094 -0.026 0.000 1.064 96 V CA 2.241 64.549 62.300 0.013 0.000 1.066 96 V CB -1.341 30.480 31.823 -0.004 0.000 0.667 96 V HN 0.128 nan 8.190 nan 0.000 0.461 97 N N -0.910 117.776 118.700 -0.023 0.000 2.396 97 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 97 N C 1.532 176.906 175.510 -0.227 0.000 1.028 97 N CA 1.190 54.154 53.050 -0.144 0.000 0.893 97 N CB -0.209 38.160 38.487 -0.196 0.000 0.967 97 N HN 0.502 nan 8.380 nan 0.000 0.440 98 F N 1.421 121.303 119.950 -0.114 0.000 2.234 98 F HA 0.003 4.530 4.527 0.000 0.000 0.299 98 F C 2.026 177.767 175.800 -0.099 0.000 1.087 98 F CA 0.964 58.895 58.000 -0.115 0.000 1.340 98 F CB 0.030 38.953 39.000 -0.128 0.000 1.031 98 F HN -0.069 nan 8.300 nan 0.000 0.500 99 K N 0.045 120.483 120.400 0.064 0.000 2.103 99 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 99 K C 1.930 178.505 176.600 -0.041 0.000 1.052 99 K CA 1.095 57.385 56.287 0.006 0.000 0.945 99 K CB -0.261 32.221 32.500 -0.030 0.000 0.722 99 K HN 0.295 nan 8.250 nan 0.000 0.443 100 L N 0.386 121.509 121.223 -0.168 0.000 2.131 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 100 L C 2.326 179.168 176.870 -0.046 0.000 1.087 100 L CA 0.330 54.975 54.840 -0.325 0.000 0.767 100 L CB -0.313 41.278 42.059 -0.780 0.000 0.917 100 L HN 0.116 nan 8.230 nan 0.000 0.441 101 L N -0.507 120.673 121.223 -0.071 0.000 2.005 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 101 L C 2.648 179.522 176.870 0.006 0.000 1.072 101 L CA 1.684 56.496 54.840 -0.046 0.000 0.744 101 L CB -0.476 41.503 42.059 -0.133 0.000 0.895 101 L HN 0.062 nan 8.230 nan 0.000 0.433 102 S N -1.021 114.697 115.700 0.031 0.000 2.372 102 S HA -0.322 4.148 4.470 -0.000 0.000 0.227 102 S C 1.982 176.647 174.600 0.108 0.000 1.044 102 S CA 1.630 59.868 58.200 0.064 0.000 1.050 102 S CB -0.797 62.446 63.200 0.071 0.000 0.901 102 S HN 0.693 nan 8.310 nan 0.000 0.447 103 H N 0.079 119.177 119.070 0.047 0.000 2.321 103 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 103 H C 2.143 177.509 175.328 0.063 0.000 1.087 103 H CA 1.861 57.958 56.048 0.081 0.000 1.319 103 H CB -0.430 29.392 29.762 0.100 0.000 1.379 103 H HN 0.418 nan 8.280 nan 0.000 0.501 104 C N 1.286 120.529 119.300 -0.096 0.000 2.422 104 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 104 C C 3.025 177.916 174.990 -0.165 0.000 1.305 104 C CA 0.181 59.098 59.018 -0.169 0.000 1.757 104 C CB -1.113 26.606 27.740 -0.035 0.000 1.962 104 C HN 0.577 nan 8.230 nan 0.000 0.499 105 L N 0.374 121.547 121.223 -0.082 0.000 2.083 105 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 105 L C 2.313 179.134 176.870 -0.081 0.000 1.083 105 L CA 1.894 56.710 54.840 -0.039 0.000 0.752 105 L CB -0.923 41.159 42.059 0.039 0.000 0.899 105 L HN 0.413 nan 8.230 nan 0.000 0.433 106 L N -1.572 119.598 121.223 -0.087 0.000 2.109 106 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 106 L C 2.494 179.114 176.870 -0.417 0.000 1.086 106 L CA 0.445 55.214 54.840 -0.119 0.000 0.760 106 L CB -0.353 41.742 42.059 0.060 0.000 0.910 106 L HN 0.042 nan 8.230 nan 0.000 0.437 107 V N -0.513 119.157 119.914 -0.406 0.000 2.343 107 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 107 V C 2.457 178.296 176.094 -0.425 0.000 1.051 107 V CA 2.337 64.382 62.300 -0.425 0.000 1.036 107 V CB -0.837 30.750 31.823 -0.393 0.000 0.654 107 V HN 0.468 nan 8.190 nan 0.000 0.451 108 T N 0.067 114.375 114.554 -0.410 0.000 2.995 108 T HA 0.029 4.379 4.350 -0.000 0.000 0.269 108 T C 1.779 176.069 174.700 -0.683 0.000 1.091 108 T CA 1.048 62.820 62.100 -0.547 0.000 1.128 108 T CB -0.135 68.450 68.868 -0.471 0.000 0.891 108 T HN 0.312 nan 8.240 nan 0.000 0.492 109 L N 0.385 121.307 121.223 -0.502 0.000 2.162 109 L HA 0.171 4.511 4.340 -0.000 0.000 0.205 109 L C 2.954 179.534 176.870 -0.484 0.000 1.086 109 L CA 0.725 55.319 54.840 -0.410 0.000 0.778 109 L CB -0.486 41.501 42.059 -0.121 0.000 0.928 109 L HN 0.200 nan 8.230 nan 0.000 0.446 110 A N 0.156 122.475 122.820 -0.835 0.000 1.929 110 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 110 A C 2.448 179.811 177.584 -0.370 0.000 1.176 110 A CA 1.439 52.959 52.037 -0.862 0.000 0.628 110 A CB -0.536 17.686 19.000 -1.298 0.000 0.816 110 A HN 0.348 nan 8.150 nan 0.000 0.444 111 A N -1.628 121.011 122.820 -0.301 0.000 2.066 111 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 111 A C 1.867 179.490 177.584 0.066 0.000 1.157 111 A CA 1.419 53.400 52.037 -0.093 0.000 0.670 111 A CB -0.660 18.308 19.000 -0.053 0.000 0.804 111 A HN 0.761 nan 8.150 nan 0.000 0.453 112 H N -2.382 116.523 119.070 -0.274 0.000 2.695 112 H HA 0.349 4.905 4.556 -0.000 0.000 0.267 112 H C -0.271 174.971 175.328 -0.144 0.000 0.973 112 H CA 0.078 55.993 56.048 -0.220 0.000 1.223 112 H CB 0.572 30.105 29.762 -0.382 0.000 1.442 112 H HN 0.281 nan 8.280 nan 0.000 0.478 113 L N 2.152 123.360 121.223 -0.024 0.000 2.732 113 L HA 0.224 4.564 4.340 -0.000 0.000 0.246 113 L C -2.027 174.859 176.870 0.027 0.000 1.407 113 L CA -1.297 53.545 54.840 0.003 0.000 0.861 113 L CB 1.661 43.735 42.059 0.026 0.000 1.161 113 L HN -0.011 nan 8.230 nan 0.000 0.510 114 P HA -0.131 nan 4.420 nan 0.000 0.220 114 P C 1.438 178.795 177.300 0.095 0.000 1.148 114 P CA 0.896 64.028 63.100 0.054 0.000 0.803 114 P CB 0.371 32.086 31.700 0.024 0.000 0.782 115 A N -0.450 122.409 122.820 0.064 0.000 2.067 115 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 115 A C 2.051 179.677 177.584 0.070 0.000 1.156 115 A CA 1.191 53.262 52.037 0.057 0.000 0.683 115 A CB -0.733 18.286 19.000 0.032 0.000 0.808 115 A HN 0.036 nan 8.150 nan 0.000 0.455 116 E N -0.987 119.269 120.200 0.093 0.000 2.112 116 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 116 E C 0.371 177.057 176.600 0.142 0.000 0.979 116 E CA 0.311 56.774 56.400 0.105 0.000 0.814 116 E CB -0.253 29.516 29.700 0.115 0.000 0.762 116 E HN 0.516 nan 8.360 nan 0.000 0.460 117 F N 2.578 122.533 119.950 0.010 0.000 2.651 117 F HA 0.074 4.601 4.527 0.000 0.000 0.369 117 F C 0.404 176.224 175.800 0.034 0.000 1.187 117 F CA -0.283 57.721 58.000 0.008 0.000 1.335 117 F CB -0.719 38.258 39.000 -0.040 0.000 1.707 117 F HN -0.188 nan 8.300 nan 0.000 0.637 118 T N 0.163 114.686 114.554 -0.052 0.000 2.766 118 T HA 0.201 4.551 4.350 -0.000 0.000 0.295 118 T C -1.446 173.164 174.700 -0.150 0.000 1.024 118 T CA -1.444 60.621 62.100 -0.058 0.000 1.018 118 T CB 1.084 69.938 68.868 -0.022 0.000 1.002 118 T HN 0.081 nan 8.240 nan 0.000 0.532 119 P HA -0.098 nan 4.420 nan 0.000 0.215 119 P C 1.766 179.005 177.300 -0.101 0.000 1.157 119 P CA 1.820 64.870 63.100 -0.084 0.000 0.874 119 P CB -0.411 31.261 31.700 -0.047 0.000 0.790 120 A N -0.740 122.037 122.820 -0.072 0.000 1.908 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 120 A C 2.355 179.904 177.584 -0.057 0.000 1.181 120 A CA 2.127 54.131 52.037 -0.056 0.000 0.627 120 A CB -1.739 17.240 19.000 -0.035 0.000 0.818 120 A HN 0.057 nan 8.150 nan 0.000 0.445 121 V N -0.639 119.232 119.914 -0.072 0.000 2.358 121 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 121 V C 2.355 178.395 176.094 -0.090 0.000 1.047 121 V CA 2.178 64.442 62.300 -0.060 0.000 1.035 121 V CB -1.122 30.676 31.823 -0.041 0.000 0.658 121 V HN 0.839 nan 8.190 nan 0.000 0.452 122 H N 0.431 119.238 119.070 -0.438 0.000 2.265 122 H HA -0.264 4.292 4.556 0.000 0.000 0.295 122 H C 2.302 177.526 175.328 -0.174 0.000 1.084 122 H CA 1.725 57.447 56.048 -0.544 0.000 1.261 122 H CB 0.023 29.316 29.762 -0.782 0.000 1.360 122 H HN 0.410 nan 8.280 nan 0.000 0.487 123 A N 0.163 122.944 122.820 -0.065 0.000 1.873 123 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 123 A C 2.631 180.226 177.584 0.019 0.000 1.193 123 A CA 2.207 54.204 52.037 -0.067 0.000 0.629 123 A CB -1.052 17.898 19.000 -0.084 0.000 0.826 123 A HN 0.530 nan 8.150 nan 0.000 0.447 124 S N -0.263 115.453 115.700 0.027 0.000 2.356 124 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 124 S C 1.861 176.535 174.600 0.124 0.000 1.032 124 S CA 1.530 59.763 58.200 0.056 0.000 1.005 124 S CB -0.526 62.690 63.200 0.026 0.000 0.867 124 S HN 0.485 nan 8.310 nan 0.000 0.449 125 L N 1.511 122.822 121.223 0.146 0.000 2.042 125 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 125 L C 2.521 179.542 176.870 0.251 0.000 1.076 125 L CA 1.484 56.465 54.840 0.236 0.000 0.749 125 L CB -0.594 41.621 42.059 0.260 0.000 0.893 125 L HN 0.381 nan 8.230 nan 0.000 0.432 126 D N 0.285 120.816 120.400 0.218 0.000 2.123 126 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 126 D C 2.060 178.421 176.300 0.102 0.000 0.992 126 D CA 1.375 55.479 54.000 0.174 0.000 0.833 126 D CB 0.224 41.121 40.800 0.162 0.000 0.954 126 D HN 0.326 nan 8.370 nan 0.000 0.455 127 K N -0.468 119.989 120.400 0.095 0.000 2.062 127 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 127 K C 2.146 178.788 176.600 0.070 0.000 1.051 127 K CA 0.740 57.064 56.287 0.061 0.000 0.941 127 K CB -0.319 32.214 32.500 0.056 0.000 0.719 127 K HN 0.139 nan 8.250 nan 0.000 0.440 128 F N 2.002 121.942 119.950 -0.016 0.000 2.102 128 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 128 F C 1.678 177.443 175.800 -0.057 0.000 1.105 128 F CA 1.261 59.236 58.000 -0.041 0.000 1.239 128 F CB -0.264 38.710 39.000 -0.044 0.000 0.991 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.088 121.193 121.223 -0.197 0.000 2.083 129 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 129 L C 2.798 179.539 176.870 -0.216 0.000 1.083 129 L CA 1.123 55.798 54.840 -0.276 0.000 0.752 129 L CB -1.228 40.803 42.059 -0.046 0.000 0.899 129 L HN 0.302 nan 8.230 nan 0.000 0.433 130 A N -0.653 122.091 122.820 -0.127 0.000 1.898 130 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 130 A C 2.507 179.987 177.584 -0.175 0.000 1.181 130 A CA 1.876 53.844 52.037 -0.114 0.000 0.620 130 A CB -0.526 18.438 19.000 -0.061 0.000 0.819 130 A HN 0.355 nan 8.150 nan 0.000 0.442 131 S N -0.229 115.357 115.700 -0.189 0.000 2.368 131 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 131 S C 1.855 176.290 174.600 -0.274 0.000 1.030 131 S CA 1.460 59.540 58.200 -0.199 0.000 0.999 131 S CB -0.467 62.651 63.200 -0.136 0.000 0.844 131 S HN 0.348 nan 8.310 nan 0.000 0.459 132 V N 1.678 121.351 119.914 -0.402 0.000 2.407 132 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 132 V C 2.348 178.223 176.094 -0.365 0.000 1.055 132 V CA 1.803 63.867 62.300 -0.393 0.000 1.049 132 V CB -0.861 30.645 31.823 -0.529 0.000 0.662 132 V HN 0.426 nan 8.190 nan 0.000 0.455 133 S N -0.325 115.148 115.700 -0.379 0.000 2.383 133 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 133 S C 2.096 176.340 174.600 -0.593 0.000 1.026 133 S CA 1.741 59.583 58.200 -0.596 0.000 0.981 133 S CB -0.380 62.607 63.200 -0.354 0.000 0.818 133 S HN 0.673 nan 8.310 nan 0.000 0.472 134 T N 2.164 116.508 114.554 -0.350 0.000 2.759 134 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 134 T C 1.904 176.463 174.700 -0.236 0.000 1.042 134 T CA 1.182 63.128 62.100 -0.256 0.000 1.140 134 T CB -0.383 68.374 68.868 -0.185 0.000 0.864 134 T HN 0.186 nan 8.240 nan 0.000 0.455 135 V N 1.427 121.195 119.914 -0.242 0.000 2.358 135 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 135 V C 2.346 178.395 176.094 -0.075 0.000 1.047 135 V CA 1.336 63.540 62.300 -0.160 0.000 1.035 135 V CB -0.551 31.179 31.823 -0.156 0.000 0.658 135 V HN 0.469 nan 8.190 nan 0.000 0.452 136 L N 0.532 121.608 121.223 -0.245 0.000 2.478 136 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 136 L C 2.221 178.960 176.870 -0.218 0.000 1.140 136 L CA 1.592 56.294 54.840 -0.230 0.000 0.842 136 L CB -0.792 41.026 42.059 -0.402 0.000 0.953 136 L HN 0.564 nan 8.230 nan 0.000 0.452 137 T N -5.755 108.609 114.554 -0.317 0.000 3.054 137 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 137 T C 0.840 175.515 174.700 -0.042 0.000 1.035 137 T CA -0.258 61.736 62.100 -0.176 0.000 0.941 137 T CB 0.306 69.020 68.868 -0.257 0.000 1.026 137 T HN -0.010 nan 8.240 nan 0.000 0.533 138 S N 1.351 117.056 115.700 0.009 0.000 2.632 138 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 138 S C -0.309 174.412 174.600 0.203 0.000 1.260 138 S CA -0.702 57.568 58.200 0.117 0.000 1.010 138 S CB 1.089 64.363 63.200 0.123 0.000 0.965 138 S HN 0.335 nan 8.310 nan 0.000 0.534 139 K N 1.658 122.169 120.400 0.184 0.000 2.450 139 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 139 K C -1.109 175.579 176.600 0.147 0.000 0.953 139 K CA -0.418 55.919 56.287 0.084 0.000 0.844 139 K CB 1.130 33.671 32.500 0.068 0.000 1.103 139 K HN 0.834 nan 8.250 nan 0.000 0.429 140 Y N 0.875 121.174 120.300 -0.002 0.000 2.888 140 Y HA 0.247 4.797 4.550 -0.000 0.000 0.260 140 Y C -0.102 175.791 175.900 -0.013 0.000 1.113 140 Y CA -1.089 57.005 58.100 -0.010 0.000 1.237 140 Y CB -0.002 38.448 38.460 -0.017 0.000 1.307 140 Y HN 0.382 nan 8.280 nan 0.000 0.580 141 R N 0.000 120.366 120.500 -0.224 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 141 R CB 0.000 30.113 30.300 -0.312 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535