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 3ffu_1_A DATA FIRST_RESID 19 DATA SEQUENCE GHWIPVVAGF LRKDGKILVG QRPENNSLAG QWEFPGGKIE NGETPEEALA DATA SEQUENCE RELNEELGIE AEVGELKLAC THSYGDVGIL ILFYEILYWK GEPRAKHHMM DATA SEQUENCE LEWIHPEELK HRNIPEANRK ILHKIYKALG LEW 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 19 G C 0.000 174.868 174.900 -0.054 0.000 0.946 19 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 20 H N -0.197 118.633 119.070 -0.401 0.000 2.930 20 H HA 0.395 4.946 4.556 -0.010 0.000 0.278 20 H C -2.388 172.665 175.328 -0.459 0.000 1.185 20 H CA -1.201 54.687 56.048 -0.267 0.000 1.662 20 H CB 0.326 30.008 29.762 -0.132 0.000 2.032 20 H HN 0.669 nan 8.280 nan 0.000 0.496 21 W N 5.596 126.557 121.300 -0.564 0.000 2.819 21 W HA 0.679 5.337 4.660 -0.003 0.000 0.337 21 W C -0.593 175.683 176.519 -0.405 0.000 1.077 21 W CA -0.725 56.392 57.345 -0.380 0.000 1.226 21 W CB 1.810 31.188 29.460 -0.138 0.000 1.419 21 W HN 0.457 nan 8.180 nan 0.000 0.502 22 I N 4.777 125.371 120.570 0.040 0.000 2.437 22 I HA 0.235 4.399 4.170 -0.010 0.000 0.279 22 I C -2.330 173.837 176.117 0.084 0.000 1.028 22 I CA -2.136 59.180 61.300 0.026 0.000 1.142 22 I CB 1.285 39.278 38.000 -0.012 0.000 1.266 22 I HN -0.066 nan 8.210 nan 0.000 0.461 23 P HA 0.159 nan 4.420 nan 0.000 0.276 23 P C -0.604 176.694 177.300 -0.004 0.000 1.243 23 P CA -0.052 63.060 63.100 0.020 0.000 0.768 23 P CB 0.953 32.652 31.700 -0.001 0.000 0.856 24 V N 4.473 124.371 119.914 -0.028 0.000 2.715 24 V HA 0.551 4.665 4.120 -0.010 0.000 0.310 24 V C 0.270 176.296 176.094 -0.114 0.000 1.054 24 V CA -0.858 61.404 62.300 -0.063 0.000 0.928 24 V CB 2.226 34.013 31.823 -0.059 0.000 1.007 24 V HN 0.388 nan 8.190 nan 0.000 0.437 25 V N 0.674 120.522 119.914 -0.109 0.000 2.604 25 V HA 1.055 5.169 4.120 -0.010 0.000 0.305 25 V C -0.208 175.798 176.094 -0.148 0.000 1.043 25 V CA -0.642 61.594 62.300 -0.107 0.000 0.888 25 V CB 1.249 33.045 31.823 -0.045 0.000 0.995 25 V HN 1.284 nan 8.190 nan 0.000 0.429 26 A N 2.797 125.484 122.820 -0.222 0.000 2.539 26 A HA 1.021 5.335 4.320 -0.010 0.000 0.296 26 A C -0.122 177.360 177.584 -0.170 0.000 1.073 26 A CA -0.199 51.729 52.037 -0.181 0.000 0.700 26 A CB 1.887 20.737 19.000 -0.250 0.000 1.296 26 A HN 1.885 nan 8.150 nan 0.000 0.405 27 G N -0.197 108.556 108.800 -0.078 0.000 2.482 27 G HA2 0.615 4.569 3.960 -0.010 0.000 0.317 27 G HA3 0.615 4.569 3.960 -0.010 0.000 0.317 27 G C -1.044 173.828 174.900 -0.046 0.000 1.241 27 G CA -0.565 44.460 45.100 -0.125 0.000 0.967 27 G HN 0.502 nan 8.290 nan 0.000 0.482 28 F N 1.353 121.300 119.950 -0.004 0.000 2.350 28 F HA 0.400 4.921 4.527 -0.011 0.000 0.365 28 F C -0.164 175.650 175.800 0.023 0.000 1.122 28 F CA -0.823 57.140 58.000 -0.061 0.000 1.139 28 F CB 1.360 40.282 39.000 -0.129 0.000 1.220 28 F HN -0.053 nan 8.300 nan 0.000 0.499 29 L N 4.427 125.779 121.223 0.215 0.000 2.325 29 L HA 0.606 4.940 4.340 -0.010 0.000 0.278 29 L C -0.259 176.861 176.870 0.417 0.000 1.023 29 L CA -0.490 54.459 54.840 0.182 0.000 0.811 29 L CB 1.822 43.777 42.059 -0.173 0.000 1.249 29 L HN 0.524 nan 8.230 nan 0.000 0.431 30 R N 1.610 122.436 120.500 0.544 0.000 2.795 30 R HA 0.655 4.989 4.340 -0.010 0.000 0.275 30 R C -1.036 175.464 176.300 0.333 0.000 0.981 30 R CA -1.012 55.358 56.100 0.450 0.000 0.917 30 R CB 2.218 32.670 30.300 0.253 0.000 1.202 30 R HN 0.428 nan 8.270 nan 0.000 0.469 31 K N 2.100 122.561 120.400 0.102 0.000 2.740 31 K HA 0.150 4.464 4.320 -0.010 0.000 0.246 31 K C -1.364 175.149 176.600 -0.145 0.000 1.021 31 K CA -0.273 55.873 56.287 -0.236 0.000 1.021 31 K CB 0.615 32.496 32.500 -1.031 0.000 1.233 31 K HN 0.649 nan 8.250 nan 0.000 0.497 32 D N 3.015 123.371 120.400 -0.074 0.000 2.723 32 D HA -0.195 4.439 4.640 -0.010 0.000 0.236 32 D C 0.785 177.095 176.300 0.018 0.000 1.138 32 D CA 2.161 56.139 54.000 -0.036 0.000 0.676 32 D CB -1.055 39.706 40.800 -0.064 0.000 1.069 32 D HN 1.040 nan 8.370 nan 0.000 0.430 33 G N -1.411 107.418 108.800 0.048 0.000 2.317 33 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.227 33 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.227 33 G C 0.563 175.535 174.900 0.119 0.000 1.042 33 G CA 0.326 45.479 45.100 0.089 0.000 0.623 33 G HN 0.517 nan 8.290 nan 0.000 0.509 34 K N 0.301 120.756 120.400 0.092 0.000 2.187 34 K HA 0.655 4.969 4.320 -0.010 0.000 0.247 34 K C -0.096 176.661 176.600 0.261 0.000 1.019 34 K CA 0.222 56.578 56.287 0.115 0.000 0.893 34 K CB 1.354 33.880 32.500 0.043 0.000 1.025 34 K HN 0.406 nan 8.250 nan 0.000 0.500 35 I N 0.748 121.487 120.570 0.281 0.000 2.969 35 I HA 0.257 4.421 4.170 -0.010 0.000 0.307 35 I C -1.767 174.468 176.117 0.196 0.000 1.149 35 I CA -1.302 60.178 61.300 0.299 0.000 1.008 35 I CB 1.795 39.911 38.000 0.194 0.000 1.232 35 I HN 0.376 nan 8.210 nan 0.000 0.435 36 L N 7.991 129.230 121.223 0.027 0.000 2.272 36 L HA 0.666 5.000 4.340 -0.010 0.000 0.289 36 L C -0.962 175.807 176.870 -0.168 0.000 1.032 36 L CA -0.261 54.328 54.840 -0.419 0.000 0.810 36 L CB 1.261 42.710 42.059 -1.017 0.000 1.205 36 L HN 0.398 nan 8.230 nan 0.000 0.422 37 V N 1.889 121.682 119.914 -0.201 0.000 2.960 37 V HA 1.047 5.161 4.120 -0.010 0.000 0.315 37 V C 0.074 176.127 176.094 -0.069 0.000 1.087 37 V CA -0.227 62.002 62.300 -0.118 0.000 0.982 37 V CB 1.385 33.153 31.823 -0.091 0.000 1.039 37 V HN 0.890 nan 8.190 nan 0.000 0.437 38 G N 0.968 109.639 108.800 -0.215 0.000 2.495 38 G HA2 0.545 4.499 3.960 -0.010 0.000 0.318 38 G HA3 0.545 4.499 3.960 -0.010 0.000 0.318 38 G C -1.072 173.628 174.900 -0.334 0.000 1.257 38 G CA -0.755 44.053 45.100 -0.486 0.000 0.962 38 G HN 0.923 nan 8.290 nan 0.000 0.483 39 Q N 1.520 120.949 119.800 -0.619 0.000 2.323 39 Q HA 0.177 4.511 4.340 -0.010 0.000 0.257 39 Q C 0.423 176.217 176.000 -0.345 0.000 1.022 39 Q CA -0.377 54.806 55.803 -1.033 0.000 0.919 39 Q CB 0.481 28.340 28.738 -1.465 0.000 1.220 39 Q HN 0.438 nan 8.270 nan 0.000 0.427 40 R N 5.328 125.686 120.500 -0.236 0.000 2.504 40 R HA 0.021 4.355 4.340 -0.010 0.000 0.291 40 R C -2.009 174.171 176.300 -0.202 0.000 0.974 40 R CA -0.905 55.125 56.100 -0.115 0.000 1.077 40 R CB -0.184 30.051 30.300 -0.108 0.000 0.926 40 R HN 0.533 nan 8.270 nan 0.000 0.407 41 P HA -0.095 nan 4.420 nan 0.000 0.269 41 P C 0.029 177.219 177.300 -0.184 0.000 1.217 41 P CA 0.143 63.088 63.100 -0.258 0.000 0.783 41 P CB 0.622 32.089 31.700 -0.389 0.000 0.898 42 E N 1.160 121.267 120.200 -0.155 0.000 2.204 42 E HA -0.199 4.145 4.350 -0.010 0.000 0.194 42 E C 1.356 177.898 176.600 -0.097 0.000 0.989 42 E CA 1.199 57.530 56.400 -0.116 0.000 0.824 42 E CB 0.029 29.672 29.700 -0.095 0.000 0.756 42 E HN 0.462 nan 8.360 nan 0.000 0.477 43 N N -0.593 118.045 118.700 -0.102 0.000 2.407 43 N HA -0.062 4.672 4.740 -0.010 0.000 0.182 43 N C -0.003 175.463 175.510 -0.074 0.000 1.079 43 N CA 0.143 53.146 53.050 -0.079 0.000 0.882 43 N CB -0.258 38.187 38.487 -0.070 0.000 1.106 43 N HN -0.128 nan 8.380 nan 0.000 0.461 44 N N 0.790 119.438 118.700 -0.087 0.000 2.469 44 N HA 0.206 4.940 4.740 -0.010 0.000 0.239 44 N C -1.373 174.093 175.510 -0.073 0.000 1.053 44 N CA -0.303 52.709 53.050 -0.063 0.000 0.937 44 N CB 0.631 39.100 38.487 -0.029 0.000 1.163 44 N HN 0.307 nan 8.380 nan 0.000 0.509 45 S N 2.860 118.516 115.700 -0.073 0.000 2.478 45 S HA 0.480 4.944 4.470 -0.010 0.000 0.312 45 S C -0.331 174.204 174.600 -0.109 0.000 1.094 45 S CA -0.839 57.308 58.200 -0.088 0.000 1.081 45 S CB 0.879 64.032 63.200 -0.078 0.000 1.007 45 S HN 0.508 nan 8.310 nan 0.000 0.475 46 L N 2.808 123.959 121.223 -0.119 0.000 2.913 46 L HA 0.476 4.810 4.340 -0.010 0.000 0.283 46 L C 0.595 177.401 176.870 -0.108 0.000 1.336 46 L CA -0.552 54.209 54.840 -0.132 0.000 0.815 46 L CB 0.322 42.272 42.059 -0.181 0.000 1.188 46 L HN 1.016 nan 8.230 nan 0.000 0.551 47 A N -0.393 122.366 122.820 -0.102 0.000 2.561 47 A HA 0.404 4.718 4.320 -0.010 0.000 0.234 47 A C 1.440 178.948 177.584 -0.127 0.000 1.055 47 A CA 1.132 53.099 52.037 -0.117 0.000 0.756 47 A CB 0.044 18.984 19.000 -0.101 0.000 0.986 47 A HN 0.997 nan 8.150 nan 0.000 0.505 48 G N 0.785 109.472 108.800 -0.189 0.000 2.217 48 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.246 48 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.246 48 G C 0.257 174.966 174.900 -0.317 0.000 0.990 48 G CA 0.537 45.502 45.100 -0.224 0.000 0.627 48 G HN 0.953 nan 8.290 nan 0.000 0.522 49 Q N -0.742 118.906 119.800 -0.254 0.000 2.259 49 Q HA 0.490 4.824 4.340 -0.010 0.000 0.249 49 Q C -0.622 175.210 176.000 -0.280 0.000 0.914 49 Q CA -0.584 55.113 55.803 -0.176 0.000 0.904 49 Q CB 0.851 29.548 28.738 -0.067 0.000 1.213 49 Q HN 0.400 nan 8.270 nan 0.000 0.428 50 W N 2.378 123.622 121.300 -0.094 0.000 2.390 50 W HA 0.266 4.920 4.660 -0.011 0.000 0.312 50 W C 0.359 176.729 176.519 -0.248 0.000 1.123 50 W CA -0.254 56.995 57.345 -0.161 0.000 1.202 50 W CB 0.920 30.272 29.460 -0.180 0.000 1.251 50 W HN 0.572 nan 8.180 nan 0.000 0.511 51 E N 0.991 121.139 120.200 -0.086 0.000 2.459 51 E HA 0.597 4.941 4.350 -0.010 0.000 0.275 51 E C -1.538 174.835 176.600 -0.378 0.000 0.987 51 E CA -1.097 55.156 56.400 -0.246 0.000 0.828 51 E CB 1.351 31.036 29.700 -0.025 0.000 1.428 51 E HN 0.216 nan 8.360 nan 0.000 0.457 52 F N 0.626 120.675 119.950 0.165 0.000 2.404 52 F HA 0.384 4.906 4.527 -0.009 0.000 0.345 52 F C -1.977 173.857 175.800 0.057 0.000 1.110 52 F CA -2.207 55.876 58.000 0.139 0.000 1.130 52 F CB 0.893 40.087 39.000 0.323 0.000 1.129 52 F HN 0.182 nan 8.300 nan 0.000 0.500 53 P HA 0.362 nan 4.420 nan 0.000 0.269 53 P C 0.191 177.532 177.300 0.069 0.000 1.209 53 P CA 0.154 63.309 63.100 0.091 0.000 0.776 53 P CB 0.880 32.584 31.700 0.006 0.000 0.876 54 G N -0.179 108.643 108.800 0.038 0.000 2.368 54 G HA2 0.528 4.482 3.960 -0.010 0.000 0.269 54 G HA3 0.528 4.482 3.960 -0.010 0.000 0.269 54 G C -0.841 174.023 174.900 -0.061 0.000 1.291 54 G CA 0.143 45.226 45.100 -0.029 0.000 0.903 54 G HN 0.834 nan 8.290 nan 0.000 0.483 55 G N -1.255 107.501 108.800 -0.075 0.000 2.336 55 G HA2 0.546 4.500 3.960 -0.010 0.000 0.286 55 G HA3 0.546 4.500 3.960 -0.010 0.000 0.286 55 G C -1.396 173.464 174.900 -0.068 0.000 1.269 55 G CA -0.373 44.678 45.100 -0.082 0.000 0.873 55 G HN 0.716 nan 8.290 nan 0.000 0.494 56 K N 0.096 120.461 120.400 -0.058 0.000 2.326 56 K HA 0.483 4.797 4.320 -0.010 0.000 0.275 56 K C 0.130 176.708 176.600 -0.037 0.000 1.018 56 K CA -0.082 56.183 56.287 -0.037 0.000 0.962 56 K CB 1.288 33.774 32.500 -0.024 0.000 0.953 56 K HN 0.330 nan 8.250 nan 0.000 0.475 57 I N 3.427 123.981 120.570 -0.027 0.000 2.441 57 I HA 0.015 4.179 4.170 -0.010 0.000 0.287 57 I C 0.743 176.851 176.117 -0.014 0.000 1.049 57 I CA -0.266 61.018 61.300 -0.026 0.000 1.381 57 I CB 0.605 38.592 38.000 -0.021 0.000 1.409 57 I HN 0.499 nan 8.210 nan 0.000 0.523 58 E N 5.373 125.562 120.200 -0.018 0.000 2.280 58 E HA 0.252 4.596 4.350 -0.010 0.000 0.261 58 E C -0.428 176.169 176.600 -0.005 0.000 1.088 58 E CA -0.725 55.669 56.400 -0.010 0.000 0.915 58 E CB 0.579 30.270 29.700 -0.015 0.000 1.141 58 E HN 0.476 nan 8.360 nan 0.000 0.433 59 N N 0.067 118.768 118.700 0.001 0.000 2.412 59 N HA 0.016 4.750 4.740 -0.010 0.000 0.258 59 N C 0.915 176.423 175.510 -0.003 0.000 1.236 59 N CA 1.007 54.059 53.050 0.002 0.000 0.882 59 N CB 0.329 38.819 38.487 0.005 0.000 1.066 59 N HN 0.719 nan 8.380 nan 0.000 0.465 60 G N 1.353 110.151 108.800 -0.003 0.000 2.253 60 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.251 60 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.251 60 G C -0.027 174.866 174.900 -0.011 0.000 0.998 60 G CA 0.429 45.525 45.100 -0.006 0.000 0.621 60 G HN 0.755 nan 8.290 nan 0.000 0.524 61 E N 1.285 121.476 120.200 -0.015 0.000 2.283 61 E HA 0.556 4.901 4.350 -0.010 0.000 0.271 61 E C 0.516 177.099 176.600 -0.027 0.000 1.031 61 E CA -0.130 56.256 56.400 -0.024 0.000 0.868 61 E CB 0.977 30.658 29.700 -0.030 0.000 1.094 61 E HN 0.459 nan 8.360 nan 0.000 0.401 62 T N -0.990 113.543 114.554 -0.035 0.000 2.849 62 T HA 0.173 4.517 4.350 -0.010 0.000 0.284 62 T C -1.862 172.799 174.700 -0.065 0.000 1.004 62 T CA -1.680 60.396 62.100 -0.040 0.000 1.021 62 T CB 1.082 69.925 68.868 -0.042 0.000 1.013 62 T HN 0.187 nan 8.240 nan 0.000 0.527 63 P HA -0.074 nan 4.420 nan 0.000 0.215 63 P C 1.337 178.487 177.300 -0.251 0.000 1.157 63 P CA 1.105 64.148 63.100 -0.096 0.000 0.868 63 P CB 0.030 31.740 31.700 0.017 0.000 0.788 64 E N -0.006 120.004 120.200 -0.317 0.000 2.049 64 E HA -0.226 4.118 4.350 -0.010 0.000 0.198 64 E C 1.988 178.470 176.600 -0.197 0.000 1.007 64 E CA 1.498 57.695 56.400 -0.339 0.000 0.809 64 E CB -0.824 28.736 29.700 -0.233 0.000 0.749 64 E HN 0.399 nan 8.360 nan 0.000 0.450 65 E N 0.088 120.213 120.200 -0.125 0.000 2.070 65 E HA -0.255 4.089 4.350 -0.010 0.000 0.197 65 E C 2.068 178.617 176.600 -0.085 0.000 1.004 65 E CA 1.165 57.515 56.400 -0.082 0.000 0.805 65 E CB -0.240 29.426 29.700 -0.056 0.000 0.744 65 E HN 0.315 nan 8.360 nan 0.000 0.451 66 A N 0.868 123.632 122.820 -0.094 0.000 1.933 66 A HA -0.157 4.157 4.320 -0.010 0.000 0.218 66 A C 2.123 179.648 177.584 -0.098 0.000 1.175 66 A CA 0.993 52.980 52.037 -0.083 0.000 0.628 66 A CB -0.404 18.551 19.000 -0.074 0.000 0.814 66 A HN 0.203 nan 8.150 nan 0.000 0.444 67 L N -0.380 120.758 121.223 -0.141 0.000 2.072 67 L HA 0.055 4.389 4.340 -0.010 0.000 0.205 67 L C 2.685 179.493 176.870 -0.103 0.000 1.079 67 L CA 1.933 56.688 54.840 -0.141 0.000 0.752 67 L CB -0.933 40.990 42.059 -0.225 0.000 0.906 67 L HN 0.337 nan 8.230 nan 0.000 0.436 68 A N -0.355 122.406 122.820 -0.097 0.000 1.908 68 A HA -0.267 4.047 4.320 -0.010 0.000 0.218 68 A C 2.568 180.130 177.584 -0.037 0.000 1.181 68 A CA 1.971 53.977 52.037 -0.051 0.000 0.627 68 A CB -0.635 18.342 19.000 -0.040 0.000 0.818 68 A HN 0.498 nan 8.150 nan 0.000 0.445 69 R N -0.744 119.728 120.500 -0.047 0.000 2.062 69 R HA -0.108 4.226 4.340 -0.010 0.000 0.229 69 R C 1.948 178.222 176.300 -0.043 0.000 1.128 69 R CA 1.370 57.447 56.100 -0.038 0.000 0.960 69 R CB -0.212 30.064 30.300 -0.040 0.000 0.855 69 R HN 0.441 nan 8.270 nan 0.000 0.432 70 E N 0.718 120.884 120.200 -0.058 0.000 2.077 70 E HA -0.178 4.166 4.350 -0.010 0.000 0.193 70 E C 1.980 178.549 176.600 -0.053 0.000 0.989 70 E CA 0.879 57.239 56.400 -0.066 0.000 0.800 70 E CB -0.147 29.508 29.700 -0.076 0.000 0.746 70 E HN 0.226 nan 8.360 nan 0.000 0.452 71 L N 2.040 123.234 121.223 -0.048 0.000 2.131 71 L HA -0.128 4.206 4.340 -0.010 0.000 0.210 71 L C 2.059 178.913 176.870 -0.027 0.000 1.092 71 L CA 1.278 56.090 54.840 -0.046 0.000 0.759 71 L CB -1.186 40.838 42.059 -0.059 0.000 0.903 71 L HN 0.183 nan 8.230 nan 0.000 0.435 72 N N 0.580 119.271 118.700 -0.015 0.000 2.062 72 N HA -0.207 4.527 4.740 -0.010 0.000 0.191 72 N C 1.659 177.169 175.510 0.001 0.000 1.042 72 N CA 1.630 54.681 53.050 0.003 0.000 0.845 72 N CB 0.149 38.639 38.487 0.006 0.000 1.024 72 N HN 0.622 nan 8.380 nan 0.000 0.424 73 E N -0.227 119.965 120.200 -0.014 0.000 2.338 73 E HA -0.106 4.238 4.350 -0.010 0.000 0.197 73 E C 1.213 177.806 176.600 -0.012 0.000 1.007 73 E CA 0.945 57.336 56.400 -0.016 0.000 0.849 73 E CB -0.060 29.620 29.700 -0.033 0.000 0.774 73 E HN 0.481 nan 8.360 nan 0.000 0.506 74 E N 0.114 120.306 120.200 -0.012 0.000 2.290 74 E HA 0.151 4.495 4.350 -0.010 0.000 0.197 74 E C 1.780 178.418 176.600 0.063 0.000 0.948 74 E CA 0.165 56.580 56.400 0.025 0.000 0.895 74 E CB 0.438 30.146 29.700 0.014 0.000 0.865 74 E HN 0.243 nan 8.360 nan 0.000 0.486 75 L N -1.229 120.008 121.223 0.023 0.000 2.672 75 L HA 0.335 4.669 4.340 -0.010 0.000 0.236 75 L C 1.262 178.148 176.870 0.026 0.000 1.092 75 L CA 0.369 55.213 54.840 0.007 0.000 0.887 75 L CB 0.695 42.716 42.059 -0.063 0.000 1.168 75 L HN 0.252 nan 8.230 nan 0.000 0.502 76 G N 2.127 110.946 108.800 0.031 0.000 2.143 76 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.248 76 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.248 76 G C 0.240 175.180 174.900 0.065 0.000 0.991 76 G CA 0.539 45.667 45.100 0.047 0.000 0.689 76 G HN 0.469 nan 8.290 nan 0.000 0.522 77 I N -2.866 117.738 120.570 0.057 0.000 2.441 77 I HA 0.757 4.921 4.170 -0.010 0.000 0.295 77 I C -0.076 176.104 176.117 0.105 0.000 0.994 77 I CA -1.227 60.136 61.300 0.105 0.000 1.144 77 I CB 1.554 39.603 38.000 0.082 0.000 1.314 77 I HN 0.002 nan 8.210 nan 0.000 0.445 78 E N 5.573 125.861 120.200 0.147 0.000 1.996 78 E HA 0.498 4.842 4.350 -0.010 0.000 0.280 78 E C -0.410 176.307 176.600 0.194 0.000 1.092 78 E CA -0.505 55.973 56.400 0.130 0.000 0.862 78 E CB 1.214 30.977 29.700 0.105 0.000 1.066 78 E HN 0.770 nan 8.360 nan 0.000 0.396 79 A N 3.772 126.691 122.820 0.165 0.000 2.325 79 A HA 0.328 4.642 4.320 -0.010 0.000 0.333 79 A C -0.205 177.479 177.584 0.168 0.000 1.155 79 A CA -0.617 51.556 52.037 0.226 0.000 0.814 79 A CB 0.998 20.091 19.000 0.154 0.000 1.206 79 A HN 0.575 nan 8.150 nan 0.000 0.482 80 E N 1.343 121.678 120.200 0.225 0.000 2.109 80 E HA 0.420 4.764 4.350 -0.010 0.000 0.278 80 E C -1.125 175.564 176.600 0.148 0.000 0.954 80 E CA -0.407 56.100 56.400 0.179 0.000 0.779 80 E CB 1.236 31.086 29.700 0.250 0.000 1.093 80 E HN 0.424 nan 8.360 nan 0.000 0.401 81 V N 4.405 124.352 119.914 0.056 0.000 2.427 81 V HA 0.213 4.327 4.120 -0.010 0.000 0.268 81 V C 1.001 177.119 176.094 0.040 0.000 1.046 81 V CA -0.053 62.243 62.300 -0.006 0.000 0.970 81 V CB 0.906 32.623 31.823 -0.177 0.000 1.001 81 V HN 0.785 nan 8.190 nan 0.000 0.476 82 G N 3.682 112.536 108.800 0.091 0.000 2.829 82 G HA2 0.277 4.231 3.960 -0.010 0.000 0.173 82 G HA3 0.277 4.231 3.960 -0.010 0.000 0.173 82 G C -0.043 174.970 174.900 0.189 0.000 1.476 82 G CA -0.488 44.684 45.100 0.119 0.000 1.072 82 G HN 0.664 nan 8.290 nan 0.000 0.577 83 E N -0.782 119.510 120.200 0.153 0.000 2.413 83 E HA 0.177 4.521 4.350 -0.010 0.000 0.263 83 E C -0.489 176.189 176.600 0.129 0.000 1.015 83 E CA -0.544 55.939 56.400 0.138 0.000 0.916 83 E CB 0.681 30.429 29.700 0.080 0.000 0.947 83 E HN 0.243 nan 8.360 nan 0.000 0.440 84 L N 4.964 126.201 121.223 0.023 0.000 2.313 84 L HA 0.150 4.484 4.340 -0.010 0.000 0.282 84 L C 0.235 176.978 176.870 -0.213 0.000 1.092 84 L CA 0.333 54.963 54.840 -0.349 0.000 0.831 84 L CB 0.813 42.647 42.059 -0.375 0.000 1.159 84 L HN 0.497 nan 8.230 nan 0.000 0.442 85 K N 4.939 125.208 120.400 -0.218 0.000 2.329 85 K HA 0.414 4.728 4.320 -0.010 0.000 0.198 85 K C -0.273 176.304 176.600 -0.038 0.000 1.085 85 K CA 0.567 56.822 56.287 -0.053 0.000 0.961 85 K CB 0.335 32.887 32.500 0.087 0.000 0.971 85 K HN 0.546 nan 8.250 nan 0.000 0.502 86 L N -0.235 120.966 121.223 -0.037 0.000 2.465 86 L HA 0.566 4.900 4.340 -0.010 0.000 0.257 86 L C -1.515 175.397 176.870 0.070 0.000 0.988 86 L CA -1.071 53.794 54.840 0.042 0.000 0.827 86 L CB 2.407 44.525 42.059 0.098 0.000 1.397 86 L HN -0.124 nan 8.230 nan 0.000 0.410 87 A N 1.319 124.169 122.820 0.050 0.000 2.398 87 A HA 0.840 5.154 4.320 -0.010 0.000 0.301 87 A C -0.866 176.756 177.584 0.063 0.000 1.041 87 A CA -0.516 51.538 52.037 0.029 0.000 0.711 87 A CB 1.612 20.583 19.000 -0.049 0.000 1.240 87 A HN 0.903 nan 8.150 nan 0.000 0.420 88 C N 0.571 119.928 119.300 0.096 0.000 3.241 88 C HA 0.973 5.427 4.460 -0.010 0.000 0.312 88 C C -0.131 174.921 174.990 0.102 0.000 1.350 88 C CA 0.043 59.119 59.018 0.096 0.000 1.415 88 C CB 1.146 28.975 27.740 0.148 0.000 1.770 88 C HN 1.435 nan 8.230 nan 0.000 0.466 89 T N -0.538 114.088 114.554 0.119 0.000 2.885 89 T HA 0.760 5.104 4.350 -0.010 0.000 0.285 89 T C -1.093 173.734 174.700 0.212 0.000 1.019 89 T CA -0.127 62.093 62.100 0.200 0.000 1.010 89 T CB 1.334 70.351 68.868 0.249 0.000 1.022 89 T HN 1.188 nan 8.240 nan 0.000 0.466 90 H N 0.667 119.775 119.070 0.064 0.000 2.954 90 H HA 0.556 5.105 4.556 -0.011 0.000 0.361 90 H C -0.864 174.351 175.328 -0.188 0.000 1.122 90 H CA -0.455 55.521 56.048 -0.120 0.000 1.217 90 H CB 1.873 31.469 29.762 -0.277 0.000 1.776 90 H HN 0.875 nan 8.280 nan 0.000 0.533 91 S N 3.761 119.090 115.700 -0.618 0.000 2.429 91 S HA 0.261 4.725 4.470 -0.010 0.000 0.302 91 S C -0.907 173.381 174.600 -0.520 0.000 1.115 91 S CA -0.758 57.175 58.200 -0.445 0.000 1.095 91 S CB 0.217 63.213 63.200 -0.339 0.000 0.987 91 S HN 0.562 nan 8.310 nan 0.000 0.474 92 Y N 3.697 123.961 120.300 -0.060 0.000 2.736 92 Y HA 0.459 5.005 4.550 -0.008 0.000 0.339 92 Y C 1.736 177.614 175.900 -0.037 0.000 1.301 92 Y CA 0.501 58.611 58.100 0.016 0.000 1.676 92 Y CB -0.301 38.206 38.460 0.078 0.000 1.725 92 Y HN 1.216 nan 8.280 nan 0.000 0.466 93 G N 1.085 109.890 108.800 0.008 0.000 4.766 93 G HA2 -0.424 3.530 3.960 -0.010 0.000 0.314 93 G HA3 -0.424 3.530 3.960 -0.010 0.000 0.314 93 G C 1.050 175.920 174.900 -0.051 0.000 1.427 93 G CA 0.814 45.906 45.100 -0.013 0.000 1.024 93 G HN 0.468 nan 8.290 nan 0.000 0.754 94 D N 0.333 120.716 120.400 -0.028 0.000 2.463 94 D HA 0.212 4.846 4.640 -0.010 0.000 0.237 94 D C 1.462 177.718 176.300 -0.074 0.000 1.013 94 D CA 0.915 54.884 54.000 -0.051 0.000 0.910 94 D CB 0.251 41.038 40.800 -0.021 0.000 1.080 94 D HN 0.476 nan 8.370 nan 0.000 0.498 95 V N 1.624 121.522 119.914 -0.026 0.000 2.415 95 V HA 0.510 4.624 4.120 -0.010 0.000 0.267 95 V C 0.974 177.003 176.094 -0.108 0.000 1.042 95 V CA -0.541 61.739 62.300 -0.034 0.000 1.000 95 V CB 0.645 32.493 31.823 0.042 0.000 1.015 95 V HN 0.085 nan 8.190 nan 0.000 0.478 96 G N 4.962 113.573 108.800 -0.316 0.000 2.325 96 G HA2 0.640 4.594 3.960 -0.010 0.000 0.298 96 G HA3 0.640 4.594 3.960 -0.010 0.000 0.298 96 G C -0.760 174.051 174.900 -0.148 0.000 1.134 96 G CA -0.446 44.355 45.100 -0.499 0.000 0.876 96 G HN 0.652 nan 8.290 nan 0.000 0.452 97 I N 1.756 122.391 120.570 0.109 0.000 2.474 97 I HA 0.405 4.569 4.170 -0.010 0.000 0.294 97 I C -0.518 175.816 176.117 0.361 0.000 1.005 97 I CA -0.738 60.717 61.300 0.258 0.000 1.113 97 I CB 2.241 40.398 38.000 0.261 0.000 1.289 97 I HN 0.235 nan 8.210 nan 0.000 0.436 98 L N 7.971 129.345 121.223 0.253 0.000 2.343 98 L HA 0.610 4.944 4.340 -0.010 0.000 0.278 98 L C -1.187 175.690 176.870 0.011 0.000 0.996 98 L CA -0.479 54.423 54.840 0.103 0.000 0.831 98 L CB 1.081 43.117 42.059 -0.038 0.000 1.232 98 L HN 0.493 nan 8.230 nan 0.000 0.413 99 I N 5.469 126.024 120.570 -0.025 0.000 2.354 99 I HA 0.380 4.544 4.170 -0.010 0.000 0.292 99 I C -0.547 175.402 176.117 -0.280 0.000 0.989 99 I CA -0.437 60.737 61.300 -0.209 0.000 1.188 99 I CB 1.547 39.367 38.000 -0.300 0.000 1.342 99 I HN 0.393 nan 8.210 nan 0.000 0.457 100 L N 5.907 126.924 121.223 -0.343 0.000 2.307 100 L HA 0.544 4.878 4.340 -0.010 0.000 0.284 100 L C -1.028 175.528 176.870 -0.524 0.000 1.023 100 L CA -0.445 54.205 54.840 -0.316 0.000 0.810 100 L CB 1.150 43.123 42.059 -0.144 0.000 1.231 100 L HN 0.419 nan 8.230 nan 0.000 0.423 101 F N 1.904 121.609 119.950 -0.408 0.000 2.444 101 F HA 0.503 5.023 4.527 -0.013 0.000 0.342 101 F C -0.366 175.014 175.800 -0.701 0.000 1.121 101 F CA -0.485 57.160 58.000 -0.591 0.000 0.997 101 F CB 1.250 39.809 39.000 -0.733 0.000 1.130 101 F HN 0.204 nan 8.300 nan 0.000 0.454 102 Y N 0.709 120.796 120.300 -0.355 0.000 2.468 102 Y HA 0.322 4.867 4.550 -0.008 0.000 0.342 102 Y C -0.036 175.734 175.900 -0.216 0.000 1.021 102 Y CA -1.230 56.745 58.100 -0.209 0.000 1.079 102 Y CB 1.640 40.019 38.460 -0.135 0.000 1.226 102 Y HN 0.498 nan 8.280 nan 0.000 0.460 103 E N 3.259 123.526 120.200 0.112 0.000 2.259 103 E HA 0.300 4.644 4.350 -0.010 0.000 0.281 103 E C -1.189 175.487 176.600 0.127 0.000 1.037 103 E CA -0.335 56.156 56.400 0.152 0.000 0.854 103 E CB 0.464 30.250 29.700 0.143 0.000 1.051 103 E HN 0.418 nan 8.360 nan 0.000 0.409 104 I N 7.485 128.139 120.570 0.140 0.000 2.388 104 I HA 0.082 4.246 4.170 -0.010 0.000 0.281 104 I C 0.715 176.972 176.117 0.233 0.000 1.046 104 I CA -0.154 61.237 61.300 0.151 0.000 1.187 104 I CB 0.828 38.890 38.000 0.104 0.000 1.351 104 I HN 0.791 nan 8.210 nan 0.000 0.472 105 L N 5.620 126.850 121.223 0.013 0.000 2.307 105 L HA 0.116 4.450 4.340 -0.010 0.000 0.211 105 L C -0.107 176.586 176.870 -0.295 0.000 1.099 105 L CA 0.822 55.478 54.840 -0.306 0.000 0.816 105 L CB 0.081 41.535 42.059 -1.009 0.000 0.952 105 L HN 0.412 nan 8.230 nan 0.000 0.455 106 Y N -1.101 119.384 120.300 0.307 0.000 2.406 106 Y HA 0.410 4.954 4.550 -0.010 0.000 0.340 106 Y C -0.693 175.414 175.900 0.344 0.000 0.975 106 Y CA -1.247 56.933 58.100 0.134 0.000 1.056 106 Y CB 1.506 40.004 38.460 0.062 0.000 1.210 106 Y HN 0.048 nan 8.280 nan 0.000 0.448 107 W N 0.922 122.354 121.300 0.220 0.000 3.066 107 W HA 0.704 5.358 4.660 -0.011 0.000 0.330 107 W C -2.436 174.153 176.519 0.116 0.000 1.253 107 W CA -1.543 55.888 57.345 0.144 0.000 1.187 107 W CB 0.956 30.495 29.460 0.132 0.000 1.434 107 W HN 0.192 nan 8.180 nan 0.000 0.572 108 K N 2.456 123.039 120.400 0.306 0.000 2.235 108 K HA 0.657 4.972 4.320 -0.010 0.000 0.266 108 K C 0.237 177.006 176.600 0.282 0.000 0.980 108 K CA -0.065 56.330 56.287 0.181 0.000 0.849 108 K CB 1.342 33.913 32.500 0.119 0.000 1.098 108 K HN 1.111 nan 8.250 nan 0.000 0.445 109 G N 1.931 110.869 108.800 0.229 0.000 2.631 109 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.504 109 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.504 109 G C -1.333 173.797 174.900 0.385 0.000 1.306 109 G CA -0.896 44.353 45.100 0.248 0.000 0.897 109 G HN 0.441 nan 8.290 nan 0.000 0.520 110 E N 0.643 121.025 120.200 0.304 0.000 2.199 110 E HA 0.594 4.938 4.350 -0.010 0.000 0.269 110 E C -2.239 174.514 176.600 0.255 0.000 0.899 110 E CA -1.523 55.087 56.400 0.351 0.000 0.772 110 E CB 1.707 31.568 29.700 0.267 0.000 1.155 110 E HN 0.356 nan 8.360 nan 0.000 0.408 111 P HA 0.258 nan 4.420 nan 0.000 0.275 111 P C -0.539 176.818 177.300 0.096 0.000 1.227 111 P CA -0.243 62.911 63.100 0.091 0.000 0.781 111 P CB 0.647 32.324 31.700 -0.039 0.000 0.906 112 R N 0.836 121.376 120.500 0.065 0.000 2.837 112 R HA 0.827 5.161 4.340 -0.010 0.000 0.271 112 R C -0.853 175.479 176.300 0.054 0.000 0.993 112 R CA -1.319 54.820 56.100 0.065 0.000 0.931 112 R CB 1.217 31.559 30.300 0.071 0.000 1.206 112 R HN 0.270 nan 8.270 nan 0.000 0.474 113 A N 1.938 124.791 122.820 0.055 0.000 2.990 113 A HA 0.145 4.459 4.320 -0.010 0.000 0.282 113 A C 0.594 178.214 177.584 0.060 0.000 1.688 113 A CA -0.401 51.677 52.037 0.068 0.000 1.391 113 A CB -0.274 18.758 19.000 0.054 0.000 1.112 113 A HN 0.833 nan 8.150 nan 0.000 0.588 114 K N -0.477 119.968 120.400 0.075 0.000 2.103 114 K HA -0.130 4.185 4.320 -0.010 0.000 0.204 114 K C 1.524 178.161 176.600 0.061 0.000 1.052 114 K CA 1.931 58.253 56.287 0.059 0.000 0.945 114 K CB -0.001 32.535 32.500 0.059 0.000 0.722 114 K HN 0.941 nan 8.250 nan 0.000 0.443 115 H N -1.453 117.589 119.070 -0.047 0.000 2.521 115 H HA 0.126 4.677 4.556 -0.010 0.000 0.267 115 H C -0.075 175.134 175.328 -0.199 0.000 0.963 115 H CA -0.091 55.867 56.048 -0.151 0.000 1.175 115 H CB 0.366 29.982 29.762 -0.244 0.000 1.450 115 H HN 0.026 nan 8.280 nan 0.000 0.472 116 H N 0.186 119.235 119.070 -0.036 0.000 2.690 116 H HA 0.055 4.604 4.556 -0.010 0.000 0.365 116 H C 1.417 176.640 175.328 -0.175 0.000 1.142 116 H CA 0.595 56.568 56.048 -0.126 0.000 1.417 116 H CB 0.982 30.710 29.762 -0.057 0.000 1.446 116 H HN 0.302 nan 8.280 nan 0.000 0.599 117 M N 1.277 120.816 119.600 -0.102 0.000 2.117 117 M HA -0.058 4.416 4.480 -0.010 0.000 0.262 117 M C 0.094 176.355 176.300 -0.065 0.000 1.065 117 M CA 1.987 57.213 55.300 -0.123 0.000 1.114 117 M CB 0.287 32.777 32.600 -0.183 0.000 1.361 117 M HN 0.622 nan 8.290 nan 0.000 0.408 118 M N -0.743 118.817 119.600 -0.066 0.000 2.622 118 M HA 0.467 4.941 4.480 -0.010 0.000 0.276 118 M C -2.032 174.312 176.300 0.074 0.000 1.265 118 M CA -0.767 54.552 55.300 0.032 0.000 0.850 118 M CB 2.348 35.015 32.600 0.111 0.000 1.720 118 M HN -0.003 nan 8.290 nan 0.000 0.465 119 L N 1.298 122.583 121.223 0.102 0.000 2.370 119 L HA 0.684 5.018 4.340 -0.010 0.000 0.266 119 L C -1.161 175.729 176.870 0.033 0.000 1.002 119 L CA -0.537 54.322 54.840 0.032 0.000 0.818 119 L CB 2.342 44.349 42.059 -0.088 0.000 1.325 119 L HN 0.693 nan 8.230 nan 0.000 0.418 120 E N 1.034 121.179 120.200 -0.092 0.000 2.352 120 E HA 0.306 4.650 4.350 -0.010 0.000 0.280 120 E C -2.068 174.376 176.600 -0.260 0.000 0.930 120 E CA -0.609 55.708 56.400 -0.138 0.000 0.765 120 E CB 1.680 31.274 29.700 -0.176 0.000 1.219 120 E HN 0.362 nan 8.360 nan 0.000 0.434 121 W N 6.228 127.493 121.300 -0.058 0.000 2.311 121 W HA 0.412 5.066 4.660 -0.010 0.000 0.317 121 W C 0.045 176.479 176.519 -0.142 0.000 1.065 121 W CA -0.506 56.798 57.345 -0.067 0.000 1.364 121 W CB 0.345 29.782 29.460 -0.039 0.000 1.233 121 W HN 0.316 nan 8.180 nan 0.000 0.409 122 I N -1.140 119.441 120.570 0.017 0.000 2.750 122 I HA 0.548 4.712 4.170 -0.010 0.000 0.308 122 I C -0.150 175.932 176.117 -0.059 0.000 1.016 122 I CA -1.526 59.722 61.300 -0.087 0.000 1.098 122 I CB 1.323 39.222 38.000 -0.168 0.000 1.279 122 I HN 0.254 nan 8.210 nan 0.000 0.454 123 H N 3.565 122.653 119.070 0.030 0.000 2.886 123 H HA 0.126 4.676 4.556 -0.010 0.000 0.329 123 H C -1.766 173.590 175.328 0.046 0.000 1.044 123 H CA -0.594 55.479 56.048 0.041 0.000 1.456 123 H CB 0.617 30.394 29.762 0.026 0.000 1.464 123 H HN 0.457 nan 8.280 nan 0.000 0.573 124 P HA -0.205 nan 4.420 nan 0.000 0.216 124 P C 1.285 178.772 177.300 0.312 0.000 1.150 124 P CA 1.079 64.332 63.100 0.256 0.000 0.837 124 P CB 0.348 32.231 31.700 0.304 0.000 0.786 125 E N -0.028 120.272 120.200 0.167 0.000 2.169 125 E HA -0.277 4.067 4.350 -0.010 0.000 0.202 125 E C 1.940 178.599 176.600 0.098 0.000 1.016 125 E CA 1.391 57.838 56.400 0.080 0.000 0.817 125 E CB -0.457 29.241 29.700 -0.003 0.000 0.736 125 E HN 0.436 nan 8.360 nan 0.000 0.462 126 E N 0.048 120.261 120.200 0.022 0.000 2.267 126 E HA -0.176 4.168 4.350 -0.010 0.000 0.197 126 E C 1.901 178.281 176.600 -0.367 0.000 0.998 126 E CA 0.258 56.496 56.400 -0.270 0.000 0.830 126 E CB 0.029 29.591 29.700 -0.230 0.000 0.751 126 E HN 0.034 nan 8.360 nan 0.000 0.491 127 L N 1.180 122.346 121.223 -0.094 0.000 2.129 127 L HA -0.234 4.100 4.340 -0.010 0.000 0.212 127 L C 1.931 178.786 176.870 -0.025 0.000 1.087 127 L CA 1.744 56.543 54.840 -0.068 0.000 0.757 127 L CB -0.547 41.511 42.059 -0.001 0.000 0.896 127 L HN 0.086 nan 8.230 nan 0.000 0.434 128 K N -0.933 119.512 120.400 0.075 0.000 2.152 128 K HA -0.154 4.160 4.320 -0.010 0.000 0.206 128 K C 1.215 177.888 176.600 0.121 0.000 1.048 128 K CA 1.465 57.836 56.287 0.140 0.000 0.933 128 K CB -0.180 32.438 32.500 0.196 0.000 0.721 128 K HN 0.626 nan 8.250 nan 0.000 0.447 129 H N -1.432 117.666 119.070 0.047 0.000 2.567 129 H HA 0.277 4.827 4.556 -0.010 0.000 0.267 129 H C -0.310 175.027 175.328 0.016 0.000 1.148 129 H CA -0.541 55.525 56.048 0.030 0.000 1.031 129 H CB 0.315 30.088 29.762 0.018 0.000 1.691 129 H HN -0.172 nan 8.280 nan 0.000 0.588 130 R N 1.514 121.933 120.500 -0.135 0.000 2.474 130 R HA 0.155 4.489 4.340 -0.010 0.000 0.295 130 R C -0.186 176.156 176.300 0.070 0.000 0.980 130 R CA -0.886 55.169 56.100 -0.075 0.000 0.934 130 R CB 1.294 31.449 30.300 -0.241 0.000 1.101 130 R HN 0.213 nan 8.270 nan 0.000 0.469 131 N N 3.572 122.377 118.700 0.175 0.000 2.416 131 N HA 0.043 4.777 4.740 -0.010 0.000 0.271 131 N C -0.364 175.251 175.510 0.174 0.000 1.245 131 N CA 0.176 53.325 53.050 0.165 0.000 0.940 131 N CB -0.111 38.471 38.487 0.158 0.000 1.175 131 N HN 0.489 nan 8.380 nan 0.000 0.483 132 I N 0.299 120.928 120.570 0.099 0.000 2.846 132 I HA 0.679 4.843 4.170 -0.010 0.000 0.307 132 I C -2.538 173.614 176.117 0.057 0.000 1.053 132 I CA -2.826 58.513 61.300 0.066 0.000 1.050 132 I CB 2.082 40.090 38.000 0.013 0.000 1.239 132 I HN 0.146 nan 8.210 nan 0.000 0.439 133 P HA -0.006 nan 4.420 nan 0.000 0.262 133 P C 0.190 177.526 177.300 0.061 0.000 1.182 133 P CA 0.323 63.484 63.100 0.102 0.000 0.761 133 P CB 0.555 32.344 31.700 0.149 0.000 0.795 134 E N 4.091 124.318 120.200 0.046 0.000 2.219 134 E HA -0.231 4.113 4.350 -0.010 0.000 0.198 134 E C 1.794 178.186 176.600 -0.348 0.000 0.998 134 E CA 1.964 58.302 56.400 -0.103 0.000 0.818 134 E CB -0.727 28.939 29.700 -0.056 0.000 0.741 134 E HN 0.469 nan 8.360 nan 0.000 0.477 135 A N 0.219 122.740 122.820 -0.498 0.000 1.969 135 A HA -0.149 4.165 4.320 -0.010 0.000 0.218 135 A C 1.877 179.439 177.584 -0.037 0.000 1.169 135 A CA 1.601 53.383 52.037 -0.425 0.000 0.635 135 A CB -0.406 18.490 19.000 -0.174 0.000 0.810 135 A HN 0.246 nan 8.150 nan 0.000 0.445 136 N N -0.813 117.916 118.700 0.050 0.000 2.336 136 N HA -0.036 4.698 4.740 -0.010 0.000 0.177 136 N C 1.718 177.245 175.510 0.028 0.000 1.018 136 N CA 1.179 54.291 53.050 0.103 0.000 0.878 136 N CB -0.371 38.220 38.487 0.174 0.000 0.997 136 N HN 0.612 nan 8.380 nan 0.000 0.433 137 R N 1.271 121.781 120.500 0.017 0.000 2.092 137 R HA 0.042 4.376 4.340 -0.010 0.000 0.231 137 R C 1.495 177.833 176.300 0.064 0.000 1.119 137 R CA 1.119 57.238 56.100 0.032 0.000 0.970 137 R CB 0.139 30.465 30.300 0.044 0.000 0.864 137 R HN -0.085 nan 8.270 nan 0.000 0.440 138 K N 0.722 121.150 120.400 0.046 0.000 2.209 138 K HA -0.114 4.200 4.320 -0.010 0.000 0.204 138 K C 1.618 178.256 176.600 0.064 0.000 1.048 138 K CA 1.443 57.776 56.287 0.076 0.000 0.940 138 K CB 0.005 32.535 32.500 0.051 0.000 0.729 138 K HN 0.538 nan 8.250 nan 0.000 0.451 139 I N -2.492 118.095 120.570 0.027 0.000 3.936 139 I HA 0.101 4.265 4.170 -0.010 0.000 0.330 139 I C 1.231 177.338 176.117 -0.018 0.000 1.509 139 I CA -0.271 61.005 61.300 -0.040 0.000 1.126 139 I CB 0.153 38.107 38.000 -0.078 0.000 1.115 139 I HN -0.264 nan 8.210 nan 0.000 0.424 140 L N 2.218 123.445 121.223 0.006 0.000 2.089 140 L HA -0.233 4.101 4.340 -0.010 0.000 0.213 140 L C 2.516 179.134 176.870 -0.420 0.000 1.079 140 L CA 2.194 56.880 54.840 -0.256 0.000 0.758 140 L CB -0.947 40.989 42.059 -0.205 0.000 0.891 140 L HN 0.454 nan 8.230 nan 0.000 0.433 141 H N -0.400 118.238 119.070 -0.720 0.000 2.267 141 H HA -0.157 4.395 4.556 -0.007 0.000 0.297 141 H C 2.147 177.210 175.328 -0.441 0.000 1.080 141 H CA 1.853 57.329 56.048 -0.953 0.000 1.278 141 H CB -0.760 28.309 29.762 -1.155 0.000 1.365 141 H HN 0.323 nan 8.280 nan 0.000 0.489 142 K N 0.234 120.521 120.400 -0.188 0.000 2.097 142 K HA -0.064 4.250 4.320 -0.010 0.000 0.206 142 K C 2.318 178.804 176.600 -0.190 0.000 1.049 142 K CA 1.319 57.505 56.287 -0.169 0.000 0.933 142 K CB -0.140 32.258 32.500 -0.170 0.000 0.717 142 K HN 0.221 nan 8.250 nan 0.000 0.442 143 I N 0.129 120.526 120.570 -0.289 0.000 2.142 143 I HA -0.320 3.844 4.170 -0.010 0.000 0.240 143 I C 2.056 177.963 176.117 -0.350 0.000 1.078 143 I CA 1.598 62.646 61.300 -0.420 0.000 1.343 143 I CB -0.431 37.235 38.000 -0.557 0.000 1.046 143 I HN 0.163 nan 8.210 nan 0.000 0.405 144 Y N 0.793 120.976 120.300 -0.194 0.000 2.193 144 Y HA -0.325 4.219 4.550 -0.010 0.000 0.285 144 Y C 2.749 178.589 175.900 -0.100 0.000 1.166 144 Y CA 1.275 59.302 58.100 -0.121 0.000 1.181 144 Y CB -0.218 38.237 38.460 -0.008 0.000 0.976 144 Y HN 0.099 nan 8.280 nan 0.000 0.520 145 K N 0.293 120.726 120.400 0.056 0.000 2.026 145 K HA -0.183 4.131 4.320 -0.010 0.000 0.208 145 K C 2.268 178.859 176.600 -0.015 0.000 1.048 145 K CA 1.100 57.402 56.287 0.025 0.000 0.929 145 K CB -0.306 32.197 32.500 0.006 0.000 0.713 145 K HN 0.274 nan 8.250 nan 0.000 0.439 146 A N 0.598 123.380 122.820 -0.063 0.000 2.070 146 A HA -0.106 4.208 4.320 -0.010 0.000 0.220 146 A C 1.724 179.262 177.584 -0.077 0.000 1.159 146 A CA 1.052 53.060 52.037 -0.048 0.000 0.656 146 A CB -0.145 18.846 19.000 -0.014 0.000 0.800 146 A HN 0.214 nan 8.150 nan 0.000 0.453 147 L N -1.732 119.401 121.223 -0.149 0.000 2.529 147 L HA 0.281 4.616 4.340 -0.010 0.000 0.223 147 L C 1.542 178.395 176.870 -0.028 0.000 1.113 147 L CA 1.086 55.841 54.840 -0.142 0.000 0.861 147 L CB -0.441 41.494 42.059 -0.207 0.000 1.012 147 L HN 0.636 nan 8.230 nan 0.000 0.461 148 G N -0.429 108.371 108.800 -0.000 0.000 2.207 148 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.216 148 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.216 148 G C -0.072 174.845 174.900 0.027 0.000 1.053 148 G CA 0.298 45.409 45.100 0.018 0.000 0.764 148 G HN 0.237 nan 8.290 nan 0.000 0.495 149 L N -1.339 119.912 121.223 0.047 0.000 2.171 149 L HA 0.864 5.198 4.340 -0.010 0.000 0.253 149 L C 0.260 177.152 176.870 0.037 0.000 1.054 149 L CA -1.347 53.511 54.840 0.030 0.000 0.927 149 L CB 0.924 42.995 42.059 0.019 0.000 1.513 149 L HN -0.002 nan 8.230 nan 0.000 0.471 150 E N -0.866 119.323 120.200 -0.018 0.000 2.281 150 E HA 0.413 4.757 4.350 -0.010 0.000 0.262 150 E C -1.739 174.891 176.600 0.050 0.000 0.933 150 E CA -0.406 56.010 56.400 0.027 0.000 0.809 150 E CB 2.918 32.612 29.700 -0.010 0.000 1.242 150 E HN 0.463 nan 8.360 nan 0.000 0.418 151 W N 0.000 121.252 121.300 -0.079 0.000 2.388 151 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 151 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 151 W CB 0.000 29.486 29.460 0.044 0.000 1.126 151 W HN 0.000 nan 8.180 nan 0.000 0.535