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 2p9l_1_F DATA FIRST_RESID 3 DATA SEQUENCE ATLRPYLSAV RATLQAALCL ENFSSQVVER HNKPEVEVRS SKELLLQPVT DATA SEQUENCE ISRNEKEKVL IEGSINSVRV SIAVKQADEI EKILCHKFMR FMMMRAENFF DATA SEQUENCE ILRRKPVEGY DISFLITNFH TEQMYKHKLV DFVIHFMEEI DKEISEMKLS DATA SEQUENCE VNARARIVAE EFLKNF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.046 52.037 0.015 0.000 0.836 3 A CB 0.000 19.004 19.000 0.007 0.000 0.831 4 T N -0.087 114.477 114.554 0.017 0.000 3.100 4 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 4 T C 1.659 176.397 174.700 0.063 0.000 1.118 4 T CA 1.343 63.457 62.100 0.023 0.000 1.058 4 T CB -0.562 68.297 68.868 -0.015 0.000 0.953 4 T HN 0.321 nan 8.240 nan 0.000 0.515 5 L N 1.805 123.069 121.223 0.069 0.000 1.948 5 L HA 0.114 4.453 4.340 -0.000 0.000 0.212 5 L C 2.641 179.603 176.870 0.153 0.000 1.074 5 L CA 1.747 56.665 54.840 0.129 0.000 0.753 5 L CB -0.665 41.448 42.059 0.089 0.000 0.888 5 L HN 0.068 nan 8.230 nan 0.000 0.432 6 R N -0.330 120.224 120.500 0.091 0.000 2.119 6 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 6 R C -0.155 176.191 176.300 0.077 0.000 1.146 6 R CA 2.431 58.573 56.100 0.069 0.000 0.962 6 R CB -1.831 28.497 30.300 0.046 0.000 0.863 6 R HN 0.352 nan 8.270 nan 0.000 0.442 7 P HA -0.135 nan 4.420 nan 0.000 0.216 7 P C 0.998 178.379 177.300 0.135 0.000 1.153 7 P CA 0.995 64.149 63.100 0.090 0.000 0.848 7 P CB -0.352 31.396 31.700 0.081 0.000 0.787 8 Y N 0.836 121.147 120.300 0.018 0.000 2.049 8 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 8 Y C 2.033 177.948 175.900 0.025 0.000 1.143 8 Y CA 1.492 59.605 58.100 0.022 0.000 1.115 8 Y CB -1.310 37.164 38.460 0.023 0.000 0.975 8 Y HN -0.236 nan 8.280 nan 0.000 0.487 9 L N -0.666 120.513 121.223 -0.074 0.000 2.187 9 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 9 L C 2.458 179.262 176.870 -0.110 0.000 1.100 9 L CA 1.501 56.227 54.840 -0.190 0.000 0.765 9 L CB -0.726 41.294 42.059 -0.065 0.000 0.904 9 L HN 0.189 nan 8.230 nan 0.000 0.437 10 S N -0.196 115.483 115.700 -0.034 0.000 2.371 10 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 10 S C 2.218 176.804 174.600 -0.024 0.000 1.029 10 S CA 1.085 59.275 58.200 -0.016 0.000 0.978 10 S CB -0.133 63.074 63.200 0.011 0.000 0.833 10 S HN 0.504 nan 8.310 nan 0.000 0.466 11 A N 1.119 123.928 122.820 -0.018 0.000 1.898 11 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 11 A C 2.313 179.867 177.584 -0.050 0.000 1.181 11 A CA 1.319 53.351 52.037 -0.008 0.000 0.620 11 A CB -0.891 18.132 19.000 0.037 0.000 0.819 11 A HN 0.324 nan 8.150 nan 0.000 0.442 12 V N 0.322 120.156 119.914 -0.132 0.000 2.287 12 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 12 V C 2.688 178.725 176.094 -0.094 0.000 1.053 12 V CA 2.375 64.580 62.300 -0.158 0.000 1.027 12 V CB -0.808 30.828 31.823 -0.312 0.000 0.646 12 V HN 0.697 nan 8.190 nan 0.000 0.447 13 R N 0.219 120.670 120.500 -0.081 0.000 2.091 13 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 13 R C 2.265 178.550 176.300 -0.025 0.000 1.136 13 R CA 1.822 57.895 56.100 -0.045 0.000 0.959 13 R CB -0.457 29.826 30.300 -0.029 0.000 0.856 13 R HN 0.490 nan 8.270 nan 0.000 0.437 14 A N 0.098 122.905 122.820 -0.020 0.000 1.902 14 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 14 A C 2.172 179.751 177.584 -0.008 0.000 1.181 14 A CA 2.062 54.094 52.037 -0.008 0.000 0.623 14 A CB -0.881 18.117 19.000 -0.004 0.000 0.818 14 A HN 0.495 nan 8.150 nan 0.000 0.443 15 T N 0.547 115.092 114.554 -0.015 0.000 2.788 15 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 15 T C 1.770 176.461 174.700 -0.014 0.000 1.044 15 T CA 1.406 63.499 62.100 -0.012 0.000 1.139 15 T CB -0.375 68.485 68.868 -0.013 0.000 0.867 15 T HN 0.365 nan 8.240 nan 0.000 0.454 16 L N 0.621 121.830 121.223 -0.023 0.000 2.141 16 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 16 L C 2.897 179.763 176.870 -0.007 0.000 1.094 16 L CA 1.202 56.028 54.840 -0.024 0.000 0.763 16 L CB -0.511 41.524 42.059 -0.039 0.000 0.908 16 L HN 0.298 nan 8.230 nan 0.000 0.437 17 Q N -0.227 119.573 119.800 -0.000 0.000 2.079 17 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 17 Q C 2.358 178.364 176.000 0.009 0.000 0.974 17 Q CA 1.703 57.513 55.803 0.012 0.000 0.840 17 Q CB -0.055 28.690 28.738 0.012 0.000 0.898 17 Q HN 0.543 nan 8.270 nan 0.000 0.430 18 A N 0.361 123.183 122.820 0.003 0.000 1.898 18 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 18 A C 2.182 179.765 177.584 -0.001 0.000 1.181 18 A CA 1.535 53.573 52.037 0.001 0.000 0.620 18 A CB -0.792 18.208 19.000 -0.001 0.000 0.819 18 A HN 0.487 nan 8.150 nan 0.000 0.442 19 A N -0.247 122.572 122.820 -0.003 0.000 1.873 19 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 19 A C 1.464 179.048 177.584 0.001 0.000 1.186 19 A CA 0.867 52.902 52.037 -0.004 0.000 0.616 19 A CB -0.560 18.435 19.000 -0.008 0.000 0.823 19 A HN 0.420 nan 8.150 nan 0.000 0.442 20 L N 0.689 121.916 121.223 0.006 0.000 2.858 20 L HA 0.036 4.375 4.340 -0.000 0.000 0.243 20 L C -0.742 176.140 176.870 0.019 0.000 1.416 20 L CA -0.500 54.350 54.840 0.017 0.000 1.182 20 L CB -0.725 41.348 42.059 0.023 0.000 1.564 20 L HN 0.314 nan 8.230 nan 0.000 0.436 21 C N 1.639 120.944 119.300 0.009 0.000 2.621 21 C HA 0.482 4.942 4.460 -0.000 0.000 0.272 21 C C 0.357 175.343 174.990 -0.005 0.000 1.119 21 C CA -0.813 58.208 59.018 0.006 0.000 1.593 21 C CB -0.580 27.161 27.740 0.002 0.000 1.749 21 C HN 0.413 nan 8.230 nan 0.000 0.420 22 L N 2.367 123.586 121.223 -0.006 0.000 2.303 22 L HA 0.817 5.157 4.340 -0.000 0.000 0.266 22 L C -0.033 176.817 176.870 -0.034 0.000 1.011 22 L CA -0.481 54.346 54.840 -0.021 0.000 0.818 22 L CB 1.448 43.495 42.059 -0.019 0.000 1.326 22 L HN 0.570 nan 8.230 nan 0.000 0.435 23 E N -0.217 119.960 120.200 -0.039 0.000 2.429 23 E HA 0.298 4.647 4.350 -0.000 0.000 0.276 23 E C -1.413 175.151 176.600 -0.059 0.000 0.953 23 E CA -0.975 55.398 56.400 -0.045 0.000 0.787 23 E CB 1.653 31.352 29.700 -0.001 0.000 1.307 23 E HN 0.461 nan 8.360 nan 0.000 0.458 24 N N 1.022 119.658 118.700 -0.106 0.000 2.492 24 N HA 0.136 4.876 4.740 -0.000 0.000 0.260 24 N C -1.628 173.919 175.510 0.062 0.000 1.215 24 N CA 0.304 53.268 53.050 -0.143 0.000 0.923 24 N CB 0.369 38.740 38.487 -0.194 0.000 1.092 24 N HN 0.500 nan 8.380 nan 0.000 0.448 25 F N 1.693 121.592 119.950 -0.085 0.000 2.730 25 F HA 0.253 4.780 4.527 -0.000 0.000 0.335 25 F C -0.440 175.371 175.800 0.017 0.000 1.212 25 F CA -0.549 57.435 58.000 -0.025 0.000 1.016 25 F CB 0.960 39.950 39.000 -0.017 0.000 1.290 25 F HN 0.233 nan 8.300 nan 0.000 0.495 26 S N 2.679 118.174 115.700 -0.342 0.000 2.580 26 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 26 S C -0.009 174.453 174.600 -0.231 0.000 1.329 26 S CA -0.482 57.607 58.200 -0.185 0.000 1.036 26 S CB 1.371 64.463 63.200 -0.181 0.000 0.919 26 S HN 0.686 nan 8.310 nan 0.000 0.515 27 S N 1.151 116.857 115.700 0.009 0.000 2.549 27 S HA 0.012 4.482 4.470 -0.000 0.000 0.286 27 S C 1.003 175.610 174.600 0.012 0.000 1.314 27 S CA -0.152 58.100 58.200 0.087 0.000 1.062 27 S CB 0.298 63.572 63.200 0.123 0.000 0.865 27 S HN 0.715 nan 8.310 nan 0.000 0.498 28 Q N 2.933 122.786 119.800 0.088 0.000 2.398 28 Q HA 0.048 4.387 4.340 -0.000 0.000 0.204 28 Q C 1.586 177.606 176.000 0.033 0.000 0.932 28 Q CA 0.531 56.364 55.803 0.050 0.000 0.916 28 Q CB 0.195 29.008 28.738 0.126 0.000 1.024 28 Q HN 0.688 nan 8.270 nan 0.000 0.504 29 V N -0.387 119.552 119.914 0.042 0.000 2.575 29 V HA 0.024 4.144 4.120 -0.000 0.000 0.242 29 V C 0.675 176.748 176.094 -0.035 0.000 1.045 29 V CA 0.640 62.948 62.300 0.013 0.000 1.065 29 V CB 0.853 32.694 31.823 0.030 0.000 0.717 29 V HN -0.052 nan 8.190 nan 0.000 0.467 30 V N 1.120 120.999 119.914 -0.058 0.000 2.409 30 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 30 V C 0.111 176.095 176.094 -0.183 0.000 1.020 30 V CA -0.901 61.286 62.300 -0.189 0.000 0.848 30 V CB 1.652 33.238 31.823 -0.394 0.000 0.990 30 V HN 0.364 nan 8.190 nan 0.000 0.430 31 E N 4.765 124.864 120.200 -0.168 0.000 2.652 31 E HA -0.067 4.283 4.350 -0.000 0.000 0.255 31 E C 0.652 177.217 176.600 -0.059 0.000 0.952 31 E CA 0.377 56.718 56.400 -0.097 0.000 0.947 31 E CB 0.118 29.769 29.700 -0.081 0.000 0.912 31 E HN 0.617 nan 8.360 nan 0.000 0.489 32 R N 2.153 122.662 120.500 0.014 0.000 3.741 32 R HA -0.224 4.116 4.340 -0.000 0.000 0.292 32 R C -0.234 176.197 176.300 0.219 0.000 1.176 32 R CA 0.966 57.117 56.100 0.086 0.000 0.794 32 R CB -1.800 28.544 30.300 0.074 0.000 1.213 32 R HN 0.620 nan 8.270 nan 0.000 0.494 33 H N -0.424 118.646 119.070 0.001 0.000 2.567 33 H HA 0.368 4.924 4.556 -0.000 0.000 0.345 33 H C -0.005 175.343 175.328 0.033 0.000 1.169 33 H CA -1.069 54.987 56.048 0.014 0.000 1.227 33 H CB 1.603 31.376 29.762 0.017 0.000 1.607 33 H HN -0.023 nan 8.280 nan 0.000 0.534 34 N N 2.090 120.873 118.700 0.139 0.000 2.533 34 N HA 0.138 4.877 4.740 -0.000 0.000 0.289 34 N C -1.662 173.930 175.510 0.138 0.000 1.103 34 N CA -0.431 52.713 53.050 0.155 0.000 0.877 34 N CB 1.317 39.918 38.487 0.191 0.000 1.419 34 N HN 0.595 nan 8.380 nan 0.000 0.517 35 K N 2.432 122.932 120.400 0.167 0.000 2.426 35 K HA 0.488 4.807 4.320 -0.000 0.000 0.251 35 K C -2.627 174.059 176.600 0.144 0.000 0.941 35 K CA -1.769 54.596 56.287 0.129 0.000 0.808 35 K CB 2.698 35.261 32.500 0.105 0.000 1.265 35 K HN 0.356 nan 8.250 nan 0.000 0.432 36 P HA -0.020 nan 4.420 nan 0.000 0.264 36 P C 0.043 177.384 177.300 0.069 0.000 1.229 36 P CA 0.221 63.381 63.100 0.100 0.000 0.780 36 P CB 0.677 32.430 31.700 0.088 0.000 0.808 37 E N 2.591 122.821 120.200 0.050 0.000 2.160 37 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 37 E C 1.719 178.323 176.600 0.007 0.000 0.991 37 E CA 0.850 57.261 56.400 0.017 0.000 0.810 37 E CB -0.586 29.082 29.700 -0.052 0.000 0.742 37 E HN 0.256 nan 8.360 nan 0.000 0.466 38 V N 1.266 121.184 119.914 0.007 0.000 2.759 38 V HA -0.184 3.935 4.120 -0.000 0.000 0.256 38 V C 1.871 177.974 176.094 0.014 0.000 1.080 38 V CA 1.526 63.829 62.300 0.005 0.000 1.101 38 V CB -0.020 31.807 31.823 0.007 0.000 0.698 38 V HN 0.116 nan 8.190 nan 0.000 0.477 39 E N -0.088 120.127 120.200 0.025 0.000 2.045 39 E HA -0.053 4.296 4.350 -0.000 0.000 0.190 39 E C 2.253 178.868 176.600 0.026 0.000 0.968 39 E CA 1.641 58.057 56.400 0.025 0.000 0.813 39 E CB -0.647 29.072 29.700 0.031 0.000 0.780 39 E HN 0.596 nan 8.360 nan 0.000 0.455 40 V N -0.167 119.768 119.914 0.034 0.000 2.427 40 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 40 V C 0.974 177.086 176.094 0.030 0.000 1.051 40 V CA 1.353 63.675 62.300 0.038 0.000 1.048 40 V CB -0.866 30.991 31.823 0.055 0.000 0.666 40 V HN 0.267 nan 8.190 nan 0.000 0.456 41 R N 0.672 121.186 120.500 0.024 0.000 3.847 41 R HA -0.193 4.146 4.340 -0.000 0.000 0.304 41 R C 1.310 177.621 176.300 0.018 0.000 1.203 41 R CA 0.885 56.993 56.100 0.014 0.000 0.835 41 R CB -2.791 27.515 30.300 0.011 0.000 1.253 41 R HN 0.875 nan 8.270 nan 0.000 0.516 42 S N -1.352 114.365 115.700 0.029 0.000 2.650 42 S HA 0.122 4.592 4.470 -0.000 0.000 0.219 42 S C 0.359 174.978 174.600 0.032 0.000 0.960 42 S CA -0.100 58.119 58.200 0.031 0.000 0.925 42 S CB 0.665 63.889 63.200 0.040 0.000 0.775 42 S HN 0.220 nan 8.310 nan 0.000 0.525 43 S N 1.742 117.457 115.700 0.024 0.000 2.383 43 S HA 0.348 4.818 4.470 -0.000 0.000 0.196 43 S C 0.496 175.092 174.600 -0.007 0.000 1.364 43 S CA -0.943 57.270 58.200 0.021 0.000 1.212 43 S CB 1.149 64.377 63.200 0.047 0.000 1.171 43 S HN 0.078 nan 8.310 nan 0.000 0.456 44 K N 2.403 122.802 120.400 -0.003 0.000 2.107 44 K HA -0.209 4.111 4.320 -0.000 0.000 0.211 44 K C 2.134 178.719 176.600 -0.024 0.000 1.049 44 K CA 1.766 58.047 56.287 -0.011 0.000 0.927 44 K CB -0.301 32.198 32.500 -0.002 0.000 0.714 44 K HN 0.779 nan 8.250 nan 0.000 0.452 45 E N 1.513 121.700 120.200 -0.022 0.000 2.267 45 E HA -0.184 4.165 4.350 -0.000 0.000 0.197 45 E C 1.816 178.374 176.600 -0.069 0.000 0.998 45 E CA 1.019 57.400 56.400 -0.031 0.000 0.830 45 E CB -0.528 29.164 29.700 -0.014 0.000 0.751 45 E HN 0.384 nan 8.360 nan 0.000 0.491 46 L N 0.468 121.629 121.223 -0.104 0.000 2.554 46 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 46 L C 0.997 177.782 176.870 -0.140 0.000 1.137 46 L CA 0.022 54.748 54.840 -0.190 0.000 0.863 46 L CB -0.220 41.656 42.059 -0.304 0.000 0.985 46 L HN -0.016 nan 8.230 nan 0.000 0.451 47 L N 0.432 121.605 121.223 -0.083 0.000 2.325 47 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 47 L C -0.160 176.683 176.870 -0.045 0.000 1.054 47 L CA -0.373 54.433 54.840 -0.058 0.000 0.804 47 L CB 1.628 43.666 42.059 -0.035 0.000 1.200 47 L HN -0.039 nan 8.230 nan 0.000 0.436 48 L N 1.235 122.435 121.223 -0.038 0.000 2.358 48 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 48 L C 0.046 176.907 176.870 -0.016 0.000 1.032 48 L CA -0.953 53.870 54.840 -0.027 0.000 0.805 48 L CB 1.163 43.206 42.059 -0.027 0.000 1.253 48 L HN 0.500 nan 8.230 nan 0.000 0.452 49 Q N 1.817 121.611 119.800 -0.010 0.000 2.274 49 Q HA 0.146 4.485 4.340 -0.000 0.000 0.280 49 Q C -2.300 173.700 176.000 0.001 0.000 1.047 49 Q CA -0.916 54.886 55.803 -0.002 0.000 0.907 49 Q CB 0.469 29.208 28.738 0.001 0.000 1.171 49 Q HN 0.130 nan 8.270 nan 0.000 0.381 50 P HA 0.115 nan 4.420 nan 0.000 0.276 50 P C -1.301 176.008 177.300 0.016 0.000 1.230 50 P CA -0.352 62.753 63.100 0.008 0.000 0.776 50 P CB 0.824 32.531 31.700 0.013 0.000 0.888 51 V N -0.094 119.830 119.914 0.017 0.000 3.040 51 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 51 V C -0.626 175.493 176.094 0.042 0.000 1.115 51 V CA -0.518 61.798 62.300 0.028 0.000 0.998 51 V CB 2.226 34.061 31.823 0.021 0.000 1.042 51 V HN 0.437 nan 8.190 nan 0.000 0.433 52 T N 3.322 117.913 114.554 0.060 0.000 2.893 52 T HA 0.815 5.165 4.350 -0.000 0.000 0.291 52 T C -1.009 173.751 174.700 0.100 0.000 1.028 52 T CA -0.151 62.004 62.100 0.092 0.000 0.995 52 T CB 1.510 70.446 68.868 0.113 0.000 1.051 52 T HN 0.675 nan 8.240 nan 0.000 0.470 53 I N 2.701 123.354 120.570 0.139 0.000 2.439 53 I HA 0.389 4.558 4.170 -0.000 0.000 0.283 53 I C 0.116 176.414 176.117 0.300 0.000 1.023 53 I CA -0.459 60.949 61.300 0.179 0.000 1.100 53 I CB 1.786 39.866 38.000 0.133 0.000 1.238 53 I HN 0.660 nan 8.210 nan 0.000 0.445 54 S N 5.429 121.260 115.700 0.219 0.000 2.475 54 S HA 0.575 5.044 4.470 -0.000 0.000 0.298 54 S C 0.671 175.267 174.600 -0.006 0.000 1.119 54 S CA -0.775 57.504 58.200 0.131 0.000 1.085 54 S CB 2.273 65.509 63.200 0.060 0.000 1.028 54 S HN 0.713 nan 8.310 nan 0.000 0.489 55 R N 1.738 122.018 120.500 -0.366 0.000 2.189 55 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 55 R C -0.187 175.952 176.300 -0.268 0.000 1.012 55 R CA 1.213 56.969 56.100 -0.574 0.000 1.015 55 R CB -0.134 29.379 30.300 -1.313 0.000 0.938 55 R HN 0.926 nan 8.270 nan 0.000 0.472 56 N N -3.467 115.114 118.700 -0.198 0.000 3.441 56 N HA 0.023 4.763 4.740 -0.000 0.000 0.313 56 N C 0.047 175.511 175.510 -0.077 0.000 1.526 56 N CA 0.092 53.075 53.050 -0.113 0.000 0.871 56 N CB 0.075 38.494 38.487 -0.113 0.000 1.779 56 N HN -0.177 nan 8.380 nan 0.000 0.529 57 E N -0.534 119.633 120.200 -0.055 0.000 2.333 57 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 57 E C 1.024 177.599 176.600 -0.042 0.000 1.007 57 E CA 1.316 57.692 56.400 -0.040 0.000 0.845 57 E CB -0.571 29.109 29.700 -0.033 0.000 0.766 57 E HN 0.428 nan 8.360 nan 0.000 0.507 58 K N -0.519 119.850 120.400 -0.052 0.000 2.344 58 K HA 0.174 4.494 4.320 -0.000 0.000 0.200 58 K C 0.364 176.943 176.600 -0.035 0.000 1.132 58 K CA 0.207 56.467 56.287 -0.044 0.000 0.935 58 K CB 0.538 33.014 32.500 -0.039 0.000 1.089 58 K HN 0.458 nan 8.250 nan 0.000 0.496 59 E N 2.494 122.656 120.200 -0.064 0.000 2.259 59 E HA 0.139 4.489 4.350 -0.000 0.000 0.281 59 E C -0.282 176.309 176.600 -0.014 0.000 1.037 59 E CA -0.016 56.355 56.400 -0.049 0.000 0.854 59 E CB 0.864 30.466 29.700 -0.163 0.000 1.051 59 E HN 0.111 nan 8.360 nan 0.000 0.409 60 K N -0.652 119.860 120.400 0.187 0.000 2.615 60 K HA 0.612 4.932 4.320 -0.000 0.000 0.291 60 K C -1.606 175.220 176.600 0.378 0.000 1.017 60 K CA -0.913 55.558 56.287 0.307 0.000 0.882 60 K CB 1.371 33.995 32.500 0.207 0.000 1.522 60 K HN 0.205 nan 8.250 nan 0.000 0.412 61 V N 1.194 121.301 119.914 0.321 0.000 2.709 61 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 61 V C -1.462 174.708 176.094 0.128 0.000 1.062 61 V CA -0.899 61.523 62.300 0.203 0.000 0.901 61 V CB 1.664 33.544 31.823 0.095 0.000 1.003 61 V HN 0.698 nan 8.190 nan 0.000 0.425 62 L N 5.957 127.170 121.223 -0.017 0.000 2.305 62 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 62 L C -0.769 176.045 176.870 -0.092 0.000 1.013 62 L CA 0.172 54.963 54.840 -0.082 0.000 0.819 62 L CB 1.142 43.024 42.059 -0.295 0.000 1.227 62 L HN 0.562 nan 8.230 nan 0.000 0.417 63 I N 4.784 125.332 120.570 -0.037 0.000 2.362 63 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 63 I C -0.545 175.557 176.117 -0.025 0.000 0.994 63 I CA -0.421 60.861 61.300 -0.030 0.000 1.158 63 I CB 1.517 39.507 38.000 -0.016 0.000 1.315 63 I HN 0.612 nan 8.210 nan 0.000 0.451 64 E N 5.152 125.335 120.200 -0.028 0.000 2.255 64 E HA 0.390 4.739 4.350 -0.000 0.000 0.245 64 E C 0.052 176.644 176.600 -0.013 0.000 0.909 64 E CA -0.428 55.960 56.400 -0.020 0.000 0.747 64 E CB 1.795 31.480 29.700 -0.025 0.000 1.215 64 E HN 0.754 nan 8.360 nan 0.000 0.424 65 G N 1.430 110.222 108.800 -0.014 0.000 2.528 65 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 65 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 65 G C -0.216 174.667 174.900 -0.029 0.000 1.192 65 G CA -0.197 44.893 45.100 -0.017 0.000 0.921 65 G HN 0.450 nan 8.290 nan 0.000 0.512 66 S N -0.929 114.747 115.700 -0.040 0.000 2.636 66 S HA 0.289 4.759 4.470 -0.000 0.000 0.268 66 S C 0.894 175.436 174.600 -0.096 0.000 1.159 66 S CA -0.428 57.729 58.200 -0.072 0.000 0.815 66 S CB 0.923 64.085 63.200 -0.064 0.000 1.130 66 S HN 0.689 nan 8.310 nan 0.000 0.471 67 I N 1.148 121.614 120.570 -0.174 0.000 2.423 67 I HA -0.164 4.005 4.170 -0.000 0.000 0.254 67 I C 1.057 177.101 176.117 -0.121 0.000 1.151 67 I CA 2.005 63.186 61.300 -0.198 0.000 1.421 67 I CB -0.223 37.521 38.000 -0.427 0.000 1.079 67 I HN 0.815 nan 8.210 nan 0.000 0.431 68 N N -0.725 117.922 118.700 -0.088 0.000 2.184 68 N HA 0.084 4.823 4.740 -0.000 0.000 0.234 68 N C -0.695 174.820 175.510 0.009 0.000 1.282 68 N CA 0.286 53.321 53.050 -0.026 0.000 0.877 68 N CB 0.392 38.897 38.487 0.029 0.000 1.184 68 N HN 0.230 nan 8.380 nan 0.000 0.510 69 S N -1.433 114.272 115.700 0.009 0.000 2.565 69 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 69 S C -1.327 173.291 174.600 0.031 0.000 1.144 69 S CA -0.761 57.466 58.200 0.044 0.000 0.849 69 S CB 1.561 64.802 63.200 0.069 0.000 1.103 69 S HN -0.006 nan 8.310 nan 0.000 0.455 70 V N 0.966 120.910 119.914 0.050 0.000 2.789 70 V HA 0.720 4.839 4.120 -0.000 0.000 0.311 70 V C -0.237 175.884 176.094 0.046 0.000 1.073 70 V CA -0.815 61.504 62.300 0.032 0.000 0.921 70 V CB 1.946 33.782 31.823 0.023 0.000 1.009 70 V HN 1.023 nan 8.190 nan 0.000 0.426 71 R N 2.072 122.586 120.500 0.024 0.000 2.393 71 R HA 0.773 5.113 4.340 -0.000 0.000 0.315 71 R C -1.775 174.527 176.300 0.003 0.000 0.952 71 R CA -0.374 55.740 56.100 0.022 0.000 0.842 71 R CB 1.864 32.161 30.300 -0.004 0.000 1.163 71 R HN 0.595 nan 8.270 nan 0.000 0.450 72 V N 3.603 123.548 119.914 0.051 0.000 2.350 72 V HA 0.350 4.470 4.120 -0.000 0.000 0.285 72 V C -0.556 175.569 176.094 0.052 0.000 1.014 72 V CA -0.569 61.762 62.300 0.052 0.000 0.831 72 V CB 1.636 33.511 31.823 0.086 0.000 1.000 72 V HN 0.784 nan 8.190 nan 0.000 0.433 73 S N 5.924 121.543 115.700 -0.135 0.000 2.475 73 S HA 0.748 5.218 4.470 -0.000 0.000 0.298 73 S C -0.397 174.159 174.600 -0.073 0.000 1.119 73 S CA -0.441 57.608 58.200 -0.251 0.000 1.085 73 S CB 1.391 64.084 63.200 -0.846 0.000 1.028 73 S HN 0.538 nan 8.310 nan 0.000 0.489 74 I N 1.952 122.615 120.570 0.156 0.000 2.509 74 I HA 0.559 4.728 4.170 -0.000 0.000 0.293 74 I C -0.164 176.170 176.117 0.361 0.000 1.020 74 I CA -0.946 60.527 61.300 0.288 0.000 1.088 74 I CB 1.821 39.990 38.000 0.281 0.000 1.267 74 I HN 0.646 nan 8.210 nan 0.000 0.430 75 A N 6.509 129.538 122.820 0.349 0.000 2.253 75 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 75 A C -0.329 177.346 177.584 0.152 0.000 1.327 75 A CA -0.444 51.711 52.037 0.196 0.000 0.917 75 A CB 0.514 19.575 19.000 0.101 0.000 1.162 75 A HN 0.461 nan 8.150 nan 0.000 0.535 76 V N 2.693 122.675 119.914 0.114 0.000 2.785 76 V HA 0.214 4.334 4.120 -0.000 0.000 0.300 76 V C 0.808 176.936 176.094 0.056 0.000 1.062 76 V CA -0.692 61.663 62.300 0.091 0.000 1.029 76 V CB 1.455 33.323 31.823 0.075 0.000 1.024 76 V HN 0.922 nan 8.190 nan 0.000 0.477 77 K N 3.005 123.432 120.400 0.045 0.000 2.368 77 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 77 K C -0.531 176.081 176.600 0.020 0.000 1.035 77 K CA 0.100 56.399 56.287 0.020 0.000 0.973 77 K CB 0.257 32.763 32.500 0.011 0.000 0.957 77 K HN 0.734 nan 8.250 nan 0.000 0.474 78 Q N 3.430 123.236 119.800 0.011 0.000 3.021 78 Q HA 0.220 4.559 4.340 -0.000 0.000 0.234 78 Q C -0.006 175.994 176.000 -0.001 0.000 0.930 78 Q CA -0.404 55.405 55.803 0.011 0.000 0.714 78 Q CB 1.807 30.556 28.738 0.018 0.000 1.325 78 Q HN 0.827 nan 8.270 nan 0.000 0.473 79 A N 2.062 124.880 122.820 -0.004 0.000 1.972 79 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 79 A C 0.553 178.132 177.584 -0.010 0.000 1.169 79 A CA 2.004 54.035 52.037 -0.009 0.000 0.635 79 A CB -0.060 18.934 19.000 -0.010 0.000 0.810 79 A HN 0.741 nan 8.150 nan 0.000 0.446 80 D N -4.130 116.266 120.400 -0.007 0.000 2.664 80 D HA 0.296 4.936 4.640 -0.000 0.000 0.292 80 D C 0.309 176.604 176.300 -0.008 0.000 1.214 80 D CA -0.447 53.547 54.000 -0.009 0.000 0.932 80 D CB 0.007 40.801 40.800 -0.010 0.000 1.420 80 D HN -0.001 nan 8.370 nan 0.000 0.471 81 E N -0.756 119.438 120.200 -0.011 0.000 2.086 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 81 E C 1.675 178.271 176.600 -0.007 0.000 1.012 81 E CA 1.213 57.606 56.400 -0.012 0.000 0.812 81 E CB -0.149 29.542 29.700 -0.015 0.000 0.743 81 E HN 0.420 nan 8.360 nan 0.000 0.453 82 I N 1.645 122.211 120.570 -0.007 0.000 2.315 82 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 82 I C 1.865 177.984 176.117 0.003 0.000 1.117 82 I CA 1.533 62.830 61.300 -0.004 0.000 1.404 82 I CB -0.116 37.878 38.000 -0.010 0.000 1.071 82 I HN 0.064 nan 8.210 nan 0.000 0.419 83 E N 0.042 120.244 120.200 0.003 0.000 2.150 83 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 83 E C 2.102 178.720 176.600 0.029 0.000 0.985 83 E CA 0.962 57.368 56.400 0.011 0.000 0.814 83 E CB -0.181 29.522 29.700 0.006 0.000 0.752 83 E HN 0.494 nan 8.360 nan 0.000 0.466 84 K N 1.462 121.876 120.400 0.023 0.000 2.002 84 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 84 K C 2.353 178.990 176.600 0.061 0.000 1.048 84 K CA 1.610 57.917 56.287 0.033 0.000 0.930 84 K CB -0.192 32.310 32.500 0.003 0.000 0.714 84 K HN 0.117 nan 8.250 nan 0.000 0.438 85 I N -0.636 119.959 120.570 0.042 0.000 2.315 85 I HA -0.158 4.011 4.170 -0.000 0.000 0.248 85 I C 1.945 178.129 176.117 0.111 0.000 1.117 85 I CA 1.242 62.582 61.300 0.067 0.000 1.404 85 I CB -0.405 37.613 38.000 0.029 0.000 1.071 85 I HN 0.076 nan 8.210 nan 0.000 0.419 86 L N 0.154 121.421 121.223 0.074 0.000 2.027 86 L HA -0.202 4.137 4.340 -0.000 0.000 0.206 86 L C 2.891 179.840 176.870 0.131 0.000 1.074 86 L CA 1.630 56.510 54.840 0.067 0.000 0.745 86 L CB -0.668 41.399 42.059 0.013 0.000 0.898 86 L HN 0.616 nan 8.230 nan 0.000 0.433 87 C N -0.574 118.807 119.300 0.135 0.000 2.413 87 C HA -0.276 4.184 4.460 -0.000 0.000 0.277 87 C C 2.920 178.016 174.990 0.178 0.000 1.228 87 C CA 1.295 60.413 59.018 0.167 0.000 1.731 87 C CB -1.057 26.754 27.740 0.118 0.000 2.042 87 C HN 0.586 nan 8.230 nan 0.000 0.468 88 H N 0.520 119.634 119.070 0.074 0.000 2.352 88 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 88 H C 2.214 177.595 175.328 0.088 0.000 1.097 88 H CA 2.087 58.172 56.048 0.061 0.000 1.311 88 H CB -0.217 29.569 29.762 0.040 0.000 1.377 88 H HN 0.575 nan 8.280 nan 0.000 0.504 89 K N -0.537 119.966 120.400 0.171 0.000 2.097 89 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 89 K C 2.086 178.809 176.600 0.205 0.000 1.050 89 K CA 0.819 57.194 56.287 0.147 0.000 0.938 89 K CB -0.144 32.445 32.500 0.149 0.000 0.718 89 K HN 0.140 nan 8.250 nan 0.000 0.442 90 F N 1.685 121.640 119.950 0.008 0.000 2.206 90 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 90 F C 1.888 177.711 175.800 0.038 0.000 1.090 90 F CA 1.115 59.117 58.000 0.003 0.000 1.323 90 F CB -0.106 38.865 39.000 -0.048 0.000 1.028 90 F HN -0.087 nan 8.300 nan 0.000 0.492 91 M N -0.316 119.245 119.600 -0.066 0.000 2.319 91 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 91 M C 2.265 178.471 176.300 -0.158 0.000 1.068 91 M CA 1.113 56.291 55.300 -0.203 0.000 1.118 91 M CB -1.347 31.156 32.600 -0.162 0.000 1.395 91 M HN 0.155 nan 8.290 nan 0.000 0.435 92 R N -0.412 120.021 120.500 -0.111 0.000 2.073 92 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 92 R C 2.187 178.491 176.300 0.006 0.000 1.120 92 R CA 1.042 57.080 56.100 -0.103 0.000 0.967 92 R CB -0.344 29.876 30.300 -0.133 0.000 0.862 92 R HN 0.211 nan 8.270 nan 0.000 0.436 93 F N 1.014 120.950 119.950 -0.023 0.000 2.091 93 F HA -0.269 4.257 4.527 -0.000 0.000 0.299 93 F C 2.001 177.806 175.800 0.009 0.000 1.103 93 F CA 1.922 59.949 58.000 0.045 0.000 1.228 93 F CB -0.020 39.085 39.000 0.175 0.000 0.984 93 F HN 0.017 nan 8.300 nan 0.000 0.477 94 M N -0.693 119.019 119.600 0.185 0.000 2.156 94 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 94 M C 2.266 178.421 176.300 -0.241 0.000 1.067 94 M CA 1.592 56.877 55.300 -0.025 0.000 1.131 94 M CB -0.463 32.002 32.600 -0.225 0.000 1.368 94 M HN 0.198 nan 8.290 nan 0.000 0.416 95 M N -0.318 119.135 119.600 -0.244 0.000 2.202 95 M HA -0.226 4.253 4.480 -0.000 0.000 0.262 95 M C 2.347 178.543 176.300 -0.172 0.000 1.063 95 M CA 1.500 56.655 55.300 -0.243 0.000 1.097 95 M CB -0.500 31.978 32.600 -0.204 0.000 1.382 95 M HN 0.383 nan 8.290 nan 0.000 0.413 96 M N 0.067 119.574 119.600 -0.155 0.000 2.296 96 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 96 M C 1.199 177.420 176.300 -0.130 0.000 1.064 96 M CA 1.668 56.883 55.300 -0.142 0.000 1.109 96 M CB 0.063 32.559 32.600 -0.173 0.000 1.396 96 M HN 0.097 nan 8.290 nan 0.000 0.430 97 R N -0.416 120.008 120.500 -0.127 0.000 2.466 97 R HA 0.288 4.628 4.340 -0.000 0.000 0.279 97 R C 1.754 178.075 176.300 0.034 0.000 0.976 97 R CA 0.284 56.359 56.100 -0.040 0.000 1.081 97 R CB -0.035 30.263 30.300 -0.003 0.000 1.215 97 R HN 0.345 nan 8.270 nan 0.000 0.546 98 A N 1.835 124.619 122.820 -0.061 0.000 1.940 98 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 98 A C 1.848 179.449 177.584 0.028 0.000 1.190 98 A CA 1.702 53.693 52.037 -0.077 0.000 0.647 98 A CB -0.250 18.679 19.000 -0.117 0.000 0.821 98 A HN 0.398 nan 8.150 nan 0.000 0.457 99 E N -0.370 119.852 120.200 0.036 0.000 2.118 99 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 99 E C 1.645 178.312 176.600 0.112 0.000 0.992 99 E CA 1.170 57.617 56.400 0.077 0.000 0.804 99 E CB -0.211 29.521 29.700 0.053 0.000 0.741 99 E HN 0.658 nan 8.360 nan 0.000 0.458 100 N N -0.107 118.637 118.700 0.073 0.000 2.331 100 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 100 N C 1.431 176.754 175.510 -0.310 0.000 1.019 100 N CA 0.846 53.899 53.050 0.006 0.000 0.881 100 N CB -0.139 38.347 38.487 -0.001 0.000 0.972 100 N HN 0.135 nan 8.380 nan 0.000 0.435 101 F N 0.589 120.257 119.950 -0.470 0.000 2.335 101 F HA 0.001 4.527 4.527 -0.000 0.000 0.296 101 F C 0.909 175.932 175.800 -1.294 0.000 1.091 101 F CA 0.377 57.895 58.000 -0.803 0.000 1.399 101 F CB -0.293 38.467 39.000 -0.400 0.000 1.067 101 F HN -0.095 nan 8.300 nan 0.000 0.520 102 F N -1.008 119.004 119.950 0.103 0.000 2.740 102 F HA -0.383 4.143 4.527 -0.000 0.000 0.493 102 F C 1.147 176.890 175.800 -0.095 0.000 0.542 102 F CA 0.954 58.976 58.000 0.036 0.000 0.830 102 F CB -2.425 36.606 39.000 0.052 0.000 1.587 102 F HN 0.100 nan 8.300 nan 0.000 0.264 103 I N -2.160 118.364 120.570 -0.077 0.000 4.082 103 I HA 0.402 4.572 4.170 -0.000 0.000 0.337 103 I C 0.460 176.607 176.117 0.050 0.000 1.352 103 I CA -0.278 60.975 61.300 -0.079 0.000 1.097 103 I CB 0.528 38.461 38.000 -0.112 0.000 1.048 103 I HN 0.133 nan 8.210 nan 0.000 0.393 104 L N 2.615 123.786 121.223 -0.086 0.000 2.312 104 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 104 L C 0.342 177.076 176.870 -0.227 0.000 1.070 104 L CA -0.445 54.188 54.840 -0.345 0.000 0.805 104 L CB 1.479 43.156 42.059 -0.636 0.000 1.174 104 L HN 0.300 nan 8.230 nan 0.000 0.434 105 R N 2.112 122.455 120.500 -0.260 0.000 2.490 105 R HA 0.168 4.508 4.340 -0.000 0.000 0.278 105 R C 1.014 177.208 176.300 -0.176 0.000 1.069 105 R CA -0.140 55.867 56.100 -0.155 0.000 1.080 105 R CB 0.883 31.103 30.300 -0.134 0.000 1.030 105 R HN 0.586 nan 8.270 nan 0.000 0.491 106 R N 1.454 121.885 120.500 -0.114 0.000 2.115 106 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 106 R C 0.054 176.289 176.300 -0.109 0.000 1.111 106 R CA 1.339 57.373 56.100 -0.110 0.000 0.976 106 R CB 0.179 30.437 30.300 -0.070 0.000 0.870 106 R HN 0.423 nan 8.270 nan 0.000 0.445 107 K N 0.107 120.453 120.400 -0.090 0.000 2.426 107 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 107 K C -2.742 173.819 176.600 -0.065 0.000 0.941 107 K CA -2.184 54.062 56.287 -0.070 0.000 0.808 107 K CB 2.227 34.705 32.500 -0.037 0.000 1.265 107 K HN -0.232 nan 8.250 nan 0.000 0.432 108 P HA 0.107 nan 4.420 nan 0.000 0.274 108 P C -0.554 176.768 177.300 0.037 0.000 1.246 108 P CA -0.653 62.441 63.100 -0.011 0.000 0.795 108 P CB 0.545 32.262 31.700 0.028 0.000 1.006 109 V N 1.396 121.347 119.914 0.062 0.000 2.637 109 V HA -0.007 4.112 4.120 -0.000 0.000 0.296 109 V C 0.959 177.196 176.094 0.238 0.000 1.046 109 V CA -0.088 62.273 62.300 0.101 0.000 1.066 109 V CB -0.111 31.718 31.823 0.010 0.000 0.968 109 V HN 0.600 nan 8.190 nan 0.000 0.483 110 E N 3.225 123.523 120.200 0.164 0.000 2.694 110 E HA 0.173 4.523 4.350 -0.000 0.000 0.250 110 E C 1.174 177.864 176.600 0.152 0.000 0.963 110 E CA 1.066 57.544 56.400 0.130 0.000 0.949 110 E CB -0.118 29.631 29.700 0.082 0.000 0.911 110 E HN 1.021 nan 8.360 nan 0.000 0.500 111 G N 3.103 111.919 108.800 0.026 0.000 2.195 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 111 G C -0.696 173.913 174.900 -0.485 0.000 0.990 111 G CA 0.100 45.063 45.100 -0.228 0.000 0.639 111 G HN 0.492 nan 8.290 nan 0.000 0.514 112 Y N 0.051 120.366 120.300 0.026 0.000 2.602 112 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 112 Y C 0.840 176.753 175.900 0.022 0.000 1.029 112 Y CA -0.895 57.223 58.100 0.030 0.000 1.080 112 Y CB 1.097 39.576 38.460 0.033 0.000 1.284 112 Y HN -0.064 nan 8.280 nan 0.000 0.485 113 D N 0.469 120.975 120.400 0.177 0.000 2.271 113 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 113 D C -0.230 176.089 176.300 0.031 0.000 0.967 113 D CA 1.435 55.491 54.000 0.093 0.000 0.867 113 D CB 0.976 41.828 40.800 0.085 0.000 0.960 113 D HN 0.335 nan 8.370 nan 0.000 0.509 114 I N -0.539 120.053 120.570 0.037 0.000 2.842 114 I HA 0.167 4.337 4.170 -0.000 0.000 0.297 114 I C -1.656 174.377 176.117 -0.140 0.000 1.380 114 I CA -0.240 60.998 61.300 -0.103 0.000 1.018 114 I CB 2.380 40.304 38.000 -0.126 0.000 1.311 114 I HN -0.371 nan 8.210 nan 0.000 0.439 115 S N 4.591 120.117 115.700 -0.291 0.000 2.549 115 S HA 0.750 5.220 4.470 -0.000 0.000 0.280 115 S C -1.334 173.007 174.600 -0.432 0.000 1.109 115 S CA -0.363 57.690 58.200 -0.246 0.000 0.905 115 S CB 1.318 64.436 63.200 -0.136 0.000 1.081 115 S HN 0.348 nan 8.310 nan 0.000 0.477 116 F N 1.467 121.339 119.950 -0.130 0.000 2.507 116 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 116 F C -0.358 175.402 175.800 -0.067 0.000 1.068 116 F CA -0.919 57.006 58.000 -0.125 0.000 0.965 116 F CB 1.367 40.293 39.000 -0.122 0.000 1.192 116 F HN 0.303 nan 8.300 nan 0.000 0.476 117 L N 4.171 125.495 121.223 0.168 0.000 2.492 117 L HA 0.543 4.883 4.340 -0.000 0.000 0.258 117 L C -1.314 175.689 176.870 0.221 0.000 1.028 117 L CA -0.135 54.793 54.840 0.146 0.000 0.900 117 L CB 0.476 42.599 42.059 0.107 0.000 1.191 117 L HN 0.432 nan 8.230 nan 0.000 0.459 118 I N 3.743 124.439 120.570 0.210 0.000 2.315 118 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 118 I C 0.633 176.948 176.117 0.330 0.000 1.006 118 I CA -0.305 61.175 61.300 0.299 0.000 1.265 118 I CB 1.534 39.616 38.000 0.136 0.000 1.387 118 I HN 0.645 nan 8.210 nan 0.000 0.475 119 T N 1.245 116.092 114.554 0.487 0.000 2.948 119 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 119 T C 1.202 175.944 174.700 0.070 0.000 1.019 119 T CA -0.896 61.303 62.100 0.165 0.000 1.013 119 T CB 1.388 70.317 68.868 0.103 0.000 1.117 119 T HN 0.671 nan 8.240 nan 0.000 0.533 120 N N 0.562 119.238 118.700 -0.039 0.000 2.205 120 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 120 N C 1.381 176.742 175.510 -0.248 0.000 1.015 120 N CA 1.393 54.336 53.050 -0.179 0.000 0.862 120 N CB -0.711 37.586 38.487 -0.317 0.000 0.986 120 N HN 0.638 nan 8.380 nan 0.000 0.429 121 F N 1.052 120.914 119.950 -0.145 0.000 2.269 121 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 121 F C 2.284 177.994 175.800 -0.149 0.000 1.082 121 F CA 1.105 58.996 58.000 -0.182 0.000 1.360 121 F CB -0.536 38.303 39.000 -0.268 0.000 1.041 121 F HN 0.183 nan 8.300 nan 0.000 0.512 122 H N -1.149 118.001 119.070 0.134 0.000 2.372 122 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 122 H C 2.289 177.620 175.328 0.005 0.000 1.065 122 H CA 1.524 57.608 56.048 0.059 0.000 1.364 122 H CB -0.303 29.516 29.762 0.095 0.000 1.406 122 H HN 0.185 nan 8.280 nan 0.000 0.521 123 T N -1.165 113.464 114.554 0.124 0.000 3.155 123 T HA -0.043 4.307 4.350 -0.000 0.000 0.264 123 T C 1.404 176.108 174.700 0.006 0.000 1.160 123 T CA 0.948 63.082 62.100 0.056 0.000 1.075 123 T CB 0.067 68.961 68.868 0.044 0.000 0.921 123 T HN 0.432 nan 8.240 nan 0.000 0.533 124 E N 0.640 120.828 120.200 -0.021 0.000 2.244 124 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 124 E C 2.275 178.826 176.600 -0.082 0.000 0.939 124 E CA 0.173 56.540 56.400 -0.055 0.000 0.884 124 E CB 0.139 29.795 29.700 -0.074 0.000 0.850 124 E HN 0.527 nan 8.360 nan 0.000 0.481 125 Q N -0.267 119.495 119.800 -0.064 0.000 2.389 125 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 125 Q C 0.180 176.083 176.000 -0.162 0.000 0.944 125 Q CA 0.603 56.342 55.803 -0.107 0.000 0.908 125 Q CB 0.480 29.164 28.738 -0.091 0.000 1.002 125 Q HN 0.178 nan 8.270 nan 0.000 0.493 126 M N -0.454 119.065 119.600 -0.136 0.000 2.501 126 M HA 0.308 4.788 4.480 -0.000 0.000 0.293 126 M C -1.379 174.842 176.300 -0.132 0.000 1.192 126 M CA -0.823 54.379 55.300 -0.163 0.000 0.886 126 M CB 1.965 34.531 32.600 -0.058 0.000 1.710 126 M HN -0.081 nan 8.290 nan 0.000 0.457 127 Y N 2.361 122.653 120.300 -0.013 0.000 2.650 127 Y HA -0.045 4.505 4.550 -0.000 0.000 0.331 127 Y C 1.583 177.468 175.900 -0.025 0.000 1.165 127 Y CA 0.025 58.133 58.100 0.014 0.000 1.473 127 Y CB 0.450 38.898 38.460 -0.019 0.000 1.224 127 Y HN 0.658 nan 8.280 nan 0.000 0.533 128 K N 2.740 123.268 120.400 0.213 0.000 2.152 128 K HA -0.258 4.061 4.320 -0.000 0.000 0.206 128 K C 1.505 178.177 176.600 0.121 0.000 1.048 128 K CA 2.034 58.401 56.287 0.132 0.000 0.933 128 K CB -0.387 32.186 32.500 0.121 0.000 0.721 128 K HN 0.856 nan 8.250 nan 0.000 0.447 129 H N 1.062 120.186 119.070 0.089 0.000 2.457 129 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 129 H C 1.082 176.448 175.328 0.063 0.000 1.064 129 H CA 1.089 57.168 56.048 0.051 0.000 1.330 129 H CB -0.115 29.659 29.762 0.020 0.000 1.395 129 H HN 0.288 nan 8.280 nan 0.000 0.541 130 K N 0.395 120.520 120.400 -0.459 0.000 2.305 130 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 130 K C 2.408 178.990 176.600 -0.031 0.000 1.047 130 K CA 0.233 56.365 56.287 -0.258 0.000 0.976 130 K CB 0.356 32.704 32.500 -0.255 0.000 0.765 130 K HN 0.216 nan 8.250 nan 0.000 0.474 131 L N 0.389 121.604 121.223 -0.013 0.000 2.072 131 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 131 L C 2.177 179.071 176.870 0.039 0.000 1.079 131 L CA 0.763 55.616 54.840 0.022 0.000 0.752 131 L CB -0.285 41.771 42.059 -0.004 0.000 0.906 131 L HN -0.042 nan 8.230 nan 0.000 0.436 132 V N -0.326 119.600 119.914 0.020 0.000 2.343 132 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 132 V C 2.027 178.134 176.094 0.022 0.000 1.051 132 V CA 1.789 64.094 62.300 0.008 0.000 1.036 132 V CB -0.481 31.357 31.823 0.025 0.000 0.654 132 V HN 0.407 nan 8.190 nan 0.000 0.451 133 D N -0.670 119.755 120.400 0.041 0.000 2.144 133 D HA -0.155 4.484 4.640 -0.000 0.000 0.199 133 D C 1.821 178.175 176.300 0.091 0.000 0.984 133 D CA 1.133 55.162 54.000 0.048 0.000 0.834 133 D CB -0.207 40.609 40.800 0.025 0.000 0.955 133 D HN 0.469 nan 8.370 nan 0.000 0.465 134 F N 0.971 120.916 119.950 -0.009 0.000 2.098 134 F HA -0.171 4.356 4.527 -0.000 0.000 0.294 134 F C 2.191 178.032 175.800 0.068 0.000 1.107 134 F CA 0.932 58.966 58.000 0.057 0.000 1.234 134 F CB -0.334 38.667 39.000 0.002 0.000 1.002 134 F HN -0.225 nan 8.300 nan 0.000 0.472 135 V N 0.944 120.848 119.914 -0.016 0.000 2.324 135 V HA -0.345 3.774 4.120 -0.000 0.000 0.250 135 V C 2.451 178.493 176.094 -0.087 0.000 1.060 135 V CA 1.666 63.831 62.300 -0.224 0.000 1.042 135 V CB -0.728 30.898 31.823 -0.328 0.000 0.650 135 V HN 0.350 nan 8.190 nan 0.000 0.450 136 I N 0.040 120.581 120.570 -0.049 0.000 2.252 136 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 136 I C 2.437 178.554 176.117 -0.000 0.000 1.102 136 I CA 2.139 63.426 61.300 -0.022 0.000 1.385 136 I CB -1.496 36.496 38.000 -0.013 0.000 1.064 136 I HN 0.491 nan 8.210 nan 0.000 0.414 137 H N 0.476 119.476 119.070 -0.118 0.000 2.456 137 H HA -0.238 4.318 4.556 -0.000 0.000 0.296 137 H C 2.037 177.269 175.328 -0.159 0.000 1.079 137 H CA 1.626 57.593 56.048 -0.134 0.000 1.322 137 H CB -0.351 29.317 29.762 -0.158 0.000 1.388 137 H HN 0.224 nan 8.280 nan 0.000 0.538 138 F N 0.149 119.818 119.950 -0.468 0.000 2.163 138 F HA -0.055 4.471 4.527 -0.000 0.000 0.297 138 F C 2.221 177.908 175.800 -0.187 0.000 1.094 138 F CA 1.297 59.044 58.000 -0.422 0.000 1.290 138 F CB -0.195 38.605 39.000 -0.333 0.000 1.017 138 F HN 0.167 nan 8.300 nan 0.000 0.483 139 M N -0.071 119.543 119.600 0.023 0.000 2.159 139 M HA -0.194 4.285 4.480 -0.000 0.000 0.263 139 M C 1.985 178.231 176.300 -0.091 0.000 1.063 139 M CA 1.816 57.116 55.300 0.000 0.000 1.110 139 M CB -0.454 32.185 32.600 0.066 0.000 1.374 139 M HN 0.178 nan 8.290 nan 0.000 0.411 140 E N -0.123 120.010 120.200 -0.111 0.000 2.046 140 E HA -0.145 4.204 4.350 -0.000 0.000 0.190 140 E C 1.968 178.473 176.600 -0.159 0.000 0.982 140 E CA 0.758 57.099 56.400 -0.097 0.000 0.800 140 E CB 0.009 29.672 29.700 -0.062 0.000 0.756 140 E HN 0.391 nan 8.360 nan 0.000 0.449 141 E N 0.825 120.850 120.200 -0.292 0.000 2.204 141 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 141 E C 2.278 178.751 176.600 -0.211 0.000 0.989 141 E CA 0.678 56.907 56.400 -0.285 0.000 0.824 141 E CB -0.160 29.263 29.700 -0.461 0.000 0.756 141 E HN 0.505 nan 8.360 nan 0.000 0.477 142 I N -1.004 119.395 120.570 -0.285 0.000 2.353 142 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 142 I C 1.548 177.643 176.117 -0.036 0.000 1.119 142 I CA 1.138 62.359 61.300 -0.132 0.000 1.417 142 I CB -0.255 37.541 38.000 -0.340 0.000 1.078 142 I HN -0.239 nan 8.210 nan 0.000 0.421 143 D N 2.334 122.693 120.400 -0.068 0.000 2.117 143 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 143 D C 2.152 178.429 176.300 -0.038 0.000 0.987 143 D CA 1.375 55.356 54.000 -0.030 0.000 0.829 143 D CB -0.142 40.647 40.800 -0.019 0.000 0.961 143 D HN 0.494 nan 8.370 nan 0.000 0.460 144 K N 0.509 120.876 120.400 -0.056 0.000 2.026 144 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 144 K C 2.079 178.635 176.600 -0.073 0.000 1.048 144 K CA 0.949 57.202 56.287 -0.056 0.000 0.929 144 K CB -0.043 32.422 32.500 -0.060 0.000 0.713 144 K HN -0.040 nan 8.250 nan 0.000 0.439 145 E N 1.528 121.674 120.200 -0.090 0.000 2.077 145 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 145 E C 1.728 178.224 176.600 -0.174 0.000 0.989 145 E CA 1.150 57.453 56.400 -0.162 0.000 0.800 145 E CB -0.175 29.387 29.700 -0.230 0.000 0.746 145 E HN 0.250 nan 8.360 nan 0.000 0.452 146 I N -0.027 120.487 120.570 -0.094 0.000 2.394 146 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 146 I C 2.137 178.216 176.117 -0.063 0.000 1.136 146 I CA 0.908 62.169 61.300 -0.065 0.000 1.425 146 I CB -0.143 37.861 38.000 0.006 0.000 1.079 146 I HN 0.068 nan 8.210 nan 0.000 0.425 147 S N 0.156 115.822 115.700 -0.057 0.000 2.345 147 S HA -0.128 4.341 4.470 -0.000 0.000 0.219 147 S C 1.905 176.470 174.600 -0.058 0.000 1.031 147 S CA 0.933 59.105 58.200 -0.047 0.000 0.984 147 S CB -0.133 63.045 63.200 -0.037 0.000 0.874 147 S HN 0.367 nan 8.310 nan 0.000 0.451 148 E N 1.409 121.565 120.200 -0.074 0.000 2.058 148 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 148 E C 2.050 178.598 176.600 -0.087 0.000 0.997 148 E CA 1.105 57.459 56.400 -0.077 0.000 0.801 148 E CB -0.450 29.196 29.700 -0.090 0.000 0.746 148 E HN 0.520 nan 8.360 nan 0.000 0.450 149 M N 0.400 119.930 119.600 -0.117 0.000 2.080 149 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 149 M C 2.434 178.687 176.300 -0.078 0.000 1.068 149 M CA 1.585 56.814 55.300 -0.119 0.000 1.109 149 M CB -0.362 32.142 32.600 -0.161 0.000 1.342 149 M HN -0.023 nan 8.290 nan 0.000 0.405 150 K N 1.027 121.388 120.400 -0.064 0.000 2.044 150 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 150 K C 1.753 178.330 176.600 -0.038 0.000 1.049 150 K CA 1.452 57.713 56.287 -0.043 0.000 0.927 150 K CB -0.186 32.293 32.500 -0.034 0.000 0.713 150 K HN 0.311 nan 8.250 nan 0.000 0.443 151 L N 0.324 121.523 121.223 -0.040 0.000 2.056 151 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 151 L C 2.517 179.367 176.870 -0.034 0.000 1.078 151 L CA 1.031 55.851 54.840 -0.033 0.000 0.749 151 L CB -0.465 41.575 42.059 -0.032 0.000 0.901 151 L HN 0.185 nan 8.230 nan 0.000 0.433 152 S N -0.195 115.479 115.700 -0.044 0.000 2.370 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 152 S C 2.040 176.619 174.600 -0.036 0.000 1.033 152 S CA 1.319 59.493 58.200 -0.043 0.000 1.011 152 S CB -0.198 62.967 63.200 -0.059 0.000 0.852 152 S HN 0.180 nan 8.310 nan 0.000 0.457 153 V N 2.106 121.998 119.914 -0.038 0.000 2.307 153 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 153 V C 1.829 177.909 176.094 -0.023 0.000 1.045 153 V CA 1.804 64.086 62.300 -0.030 0.000 1.024 153 V CB -0.920 30.885 31.823 -0.030 0.000 0.651 153 V HN 0.416 nan 8.190 nan 0.000 0.449 154 N N 0.349 119.037 118.700 -0.021 0.000 2.309 154 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 154 N C 1.739 177.242 175.510 -0.012 0.000 1.018 154 N CA 1.212 54.253 53.050 -0.015 0.000 0.876 154 N CB -0.308 38.170 38.487 -0.015 0.000 0.972 154 N HN 0.494 nan 8.380 nan 0.000 0.434 155 A N 1.506 124.317 122.820 -0.015 0.000 1.897 155 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 155 A C 2.094 179.674 177.584 -0.008 0.000 1.181 155 A CA 1.064 53.094 52.037 -0.011 0.000 0.620 155 A CB -0.320 18.671 19.000 -0.015 0.000 0.821 155 A HN 0.379 nan 8.150 nan 0.000 0.443 156 R N -0.497 119.996 120.500 -0.012 0.000 2.090 156 R HA 0.177 4.517 4.340 -0.000 0.000 0.228 156 R C 2.209 178.507 176.300 -0.005 0.000 1.110 156 R CA 1.221 57.316 56.100 -0.008 0.000 0.973 156 R CB -0.712 29.580 30.300 -0.013 0.000 0.869 156 R HN 0.263 nan 8.270 nan 0.000 0.440 157 A N 2.374 125.190 122.820 -0.008 0.000 1.873 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 157 A C 2.374 179.959 177.584 0.003 0.000 1.193 157 A CA 1.870 53.903 52.037 -0.007 0.000 0.629 157 A CB -0.688 18.306 19.000 -0.010 0.000 0.826 157 A HN 0.469 nan 8.150 nan 0.000 0.447 158 R N -0.257 120.246 120.500 0.005 0.000 2.081 158 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 158 R C 1.939 178.253 176.300 0.023 0.000 1.131 158 R CA 1.811 57.919 56.100 0.014 0.000 0.960 158 R CB -0.426 29.880 30.300 0.010 0.000 0.856 158 R HN 0.562 nan 8.270 nan 0.000 0.436 159 I N 0.300 120.881 120.570 0.018 0.000 2.394 159 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 159 I C 2.150 178.289 176.117 0.037 0.000 1.136 159 I CA 0.740 62.055 61.300 0.024 0.000 1.425 159 I CB -0.106 37.903 38.000 0.015 0.000 1.079 159 I HN 0.060 nan 8.210 nan 0.000 0.425 160 V N 1.030 120.962 119.914 0.031 0.000 2.427 160 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 160 V C 2.678 178.817 176.094 0.075 0.000 1.051 160 V CA 1.934 64.258 62.300 0.040 0.000 1.048 160 V CB -0.675 31.153 31.823 0.007 0.000 0.666 160 V HN 0.478 nan 8.190 nan 0.000 0.456 161 A N -0.434 122.425 122.820 0.065 0.000 1.929 161 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 161 A C 2.140 179.813 177.584 0.150 0.000 1.176 161 A CA 1.511 53.609 52.037 0.102 0.000 0.628 161 A CB -0.339 18.699 19.000 0.064 0.000 0.816 161 A HN 0.608 nan 8.150 nan 0.000 0.444 162 E N -0.723 119.538 120.200 0.102 0.000 2.152 162 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 162 E C 1.969 178.627 176.600 0.098 0.000 0.983 162 E CA 1.076 57.532 56.400 0.092 0.000 0.818 162 E CB -0.049 29.685 29.700 0.057 0.000 0.758 162 E HN 0.661 nan 8.360 nan 0.000 0.467 163 E N 0.680 120.940 120.200 0.099 0.000 2.072 163 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 163 E C 1.573 178.238 176.600 0.108 0.000 0.985 163 E CA 0.891 57.341 56.400 0.083 0.000 0.801 163 E CB -0.212 29.533 29.700 0.076 0.000 0.750 163 E HN 0.217 nan 8.360 nan 0.000 0.452 164 F N -0.249 119.709 119.950 0.012 0.000 2.128 164 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 164 F C 1.776 177.612 175.800 0.059 0.000 1.100 164 F CA 0.850 58.852 58.000 0.004 0.000 1.260 164 F CB -0.233 38.790 39.000 0.039 0.000 1.009 164 F HN 0.096 nan 8.300 nan 0.000 0.476 165 L N 1.271 122.667 121.223 0.289 0.000 2.093 165 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 165 L C 2.456 179.436 176.870 0.183 0.000 1.085 165 L CA 1.972 56.997 54.840 0.307 0.000 0.755 165 L CB -1.139 41.067 42.059 0.245 0.000 0.904 165 L HN 0.266 nan 8.230 nan 0.000 0.435 166 K N -1.390 119.059 120.400 0.083 0.000 2.362 166 K HA -0.132 4.188 4.320 -0.000 0.000 0.200 166 K C 1.399 177.991 176.600 -0.014 0.000 1.046 166 K CA 1.319 57.629 56.287 0.039 0.000 0.952 166 K CB -0.207 32.308 32.500 0.025 0.000 0.753 166 K HN 0.327 nan 8.250 nan 0.000 0.466 167 N N -0.006 118.625 118.700 -0.115 0.000 2.446 167 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 167 N C 0.053 175.416 175.510 -0.246 0.000 1.054 167 N CA 0.308 53.227 53.050 -0.218 0.000 0.905 167 N CB -0.001 38.276 38.487 -0.349 0.000 0.973 167 N HN 0.054 nan 8.380 nan 0.000 0.448 168 F N 0.000 119.852 119.950 -0.163 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.920 58.000 -0.133 0.000 1.383 168 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574