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 3dp3_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.917 176.870 0.078 0.000 1.165 8 L CA 0.000 54.912 54.840 0.120 0.000 0.813 8 L CB 0.000 42.100 42.059 0.069 0.000 0.961 9 Q N 0.675 120.507 119.800 0.054 0.000 2.382 9 Q HA 0.610 4.942 4.340 -0.013 0.000 0.229 9 Q C 0.990 176.899 176.000 -0.151 0.000 1.006 9 Q CA 1.008 56.695 55.803 -0.193 0.000 0.916 9 Q CB 1.577 29.956 28.738 -0.599 0.000 1.235 9 Q HN 0.307 nan 8.270 nan 0.000 0.512 10 S N -0.066 115.490 115.700 -0.241 0.000 2.505 10 S HA 0.178 4.640 4.470 -0.013 0.000 0.216 10 S C -0.495 173.977 174.600 -0.213 0.000 1.018 10 S CA -0.043 58.093 58.200 -0.107 0.000 0.911 10 S CB 0.488 63.651 63.200 -0.061 0.000 0.818 10 S HN 0.477 nan 8.310 nan 0.000 0.497 11 Q N 0.138 119.644 119.800 -0.491 0.000 2.340 11 Q HA 0.579 4.912 4.340 -0.013 0.000 0.268 11 Q C -1.844 173.681 176.000 -0.792 0.000 1.031 11 Q CA -0.316 55.200 55.803 -0.478 0.000 0.804 11 Q CB 1.554 30.105 28.738 -0.310 0.000 1.286 11 Q HN 0.222 nan 8.270 nan 0.000 0.448 12 F N 1.638 121.401 119.950 -0.313 0.000 2.578 12 F HA 0.527 5.047 4.527 -0.012 0.000 0.311 12 F C -0.688 174.980 175.800 -0.219 0.000 1.094 12 F CA -0.698 57.234 58.000 -0.113 0.000 0.923 12 F CB 1.195 40.172 39.000 -0.039 0.000 1.230 12 F HN 0.401 nan 8.300 nan 0.000 0.450 13 F N 1.678 121.917 119.950 0.482 0.000 2.518 13 F HA 0.419 4.938 4.527 -0.013 0.000 0.338 13 F C 1.372 177.222 175.800 0.083 0.000 1.065 13 F CA -0.838 57.260 58.000 0.164 0.000 1.012 13 F CB 0.388 39.437 39.000 0.081 0.000 1.297 13 F HN 0.389 nan 8.300 nan 0.000 0.489 14 I N 1.555 122.234 120.570 0.181 0.000 2.236 14 I HA -0.287 3.876 4.170 -0.013 0.000 0.249 14 I C 2.388 178.547 176.117 0.069 0.000 1.102 14 I CA 1.714 63.065 61.300 0.084 0.000 1.365 14 I CB -0.636 37.395 38.000 0.053 0.000 1.051 14 I HN 0.673 nan 8.210 nan 0.000 0.420 15 E N -0.766 119.432 120.200 -0.003 0.000 2.153 15 E HA -0.261 4.081 4.350 -0.013 0.000 0.194 15 E C 1.801 178.404 176.600 0.004 0.000 0.988 15 E CA 1.587 57.943 56.400 -0.073 0.000 0.811 15 E CB -0.874 28.705 29.700 -0.201 0.000 0.746 15 E HN 0.630 nan 8.360 nan 0.000 0.466 16 H N 0.757 120.025 119.070 0.330 0.000 2.415 16 H HA 0.162 4.710 4.556 -0.013 0.000 0.297 16 H C 2.412 178.028 175.328 0.481 0.000 1.048 16 H CA 0.746 57.117 56.048 0.538 0.000 1.365 16 H CB -0.012 30.094 29.762 0.574 0.000 1.421 16 H HN 0.163 nan 8.280 nan 0.000 0.533 17 I N 0.942 121.754 120.570 0.403 0.000 2.226 17 I HA -0.251 3.911 4.170 -0.013 0.000 0.245 17 I C 2.290 178.514 176.117 0.178 0.000 1.100 17 I CA 0.950 62.418 61.300 0.280 0.000 1.374 17 I CB -0.239 37.810 38.000 0.083 0.000 1.057 17 I HN 0.094 nan 8.210 nan 0.000 0.413 18 L N -0.039 121.260 121.223 0.126 0.000 2.191 18 L HA -0.230 4.102 4.340 -0.013 0.000 0.212 18 L C 2.415 179.298 176.870 0.022 0.000 1.103 18 L CA 1.305 56.182 54.840 0.063 0.000 0.769 18 L CB -0.476 41.612 42.059 0.049 0.000 0.908 18 L HN 0.342 nan 8.230 nan 0.000 0.438 19 Q N -0.859 118.970 119.800 0.049 0.000 2.389 19 Q HA -0.036 4.297 4.340 -0.013 0.000 0.204 19 Q C 1.842 177.697 176.000 -0.241 0.000 0.944 19 Q CA 0.633 56.397 55.803 -0.066 0.000 0.908 19 Q CB 0.459 29.194 28.738 -0.006 0.000 1.002 19 Q HN 0.458 nan 8.270 nan 0.000 0.493 20 I N -0.139 120.308 120.570 -0.205 0.000 2.899 20 I HA 0.052 4.214 4.170 -0.013 0.000 0.257 20 I C 0.961 176.851 176.117 -0.378 0.000 1.115 20 I CA 0.584 61.617 61.300 -0.445 0.000 1.451 20 I CB -0.359 37.343 38.000 -0.497 0.000 1.251 20 I HN 0.084 nan 8.210 nan 0.000 0.456 21 L N 3.195 124.341 121.223 -0.128 0.000 2.371 21 L HA 0.183 4.516 4.340 -0.013 0.000 0.272 21 L C -1.197 175.656 176.870 -0.029 0.000 1.124 21 L CA -1.101 53.717 54.840 -0.036 0.000 0.816 21 L CB 0.607 42.721 42.059 0.091 0.000 1.129 21 L HN -0.018 nan 8.230 nan 0.000 0.448 22 P HA -0.022 nan 4.420 nan 0.000 0.235 22 P C 0.056 177.292 177.300 -0.107 0.000 1.177 22 P CA 0.342 63.359 63.100 -0.138 0.000 0.785 22 P CB 0.164 31.719 31.700 -0.243 0.000 0.885 23 H N 0.768 119.795 119.070 -0.072 0.000 2.972 23 H HA 0.261 4.809 4.556 -0.013 0.000 0.343 23 H C 1.099 176.418 175.328 -0.016 0.000 1.054 23 H CA 0.744 56.768 56.048 -0.040 0.000 1.412 23 H CB 0.288 30.027 29.762 -0.038 0.000 1.385 23 H HN -0.053 nan 8.280 nan 0.000 0.600 24 R N 0.832 121.395 120.500 0.104 0.000 2.885 24 R HA 0.193 4.525 4.340 -0.013 0.000 0.260 24 R C -0.957 175.416 176.300 0.121 0.000 1.107 24 R CA -1.281 54.880 56.100 0.102 0.000 0.978 24 R CB 0.810 31.153 30.300 0.071 0.000 1.227 24 R HN 0.645 nan 8.270 nan 0.000 0.473 25 Y N 3.790 124.104 120.300 0.024 0.000 2.712 25 Y HA 0.081 4.625 4.550 -0.010 0.000 0.333 25 Y C -1.202 174.705 175.900 0.011 0.000 1.225 25 Y CA -0.511 57.601 58.100 0.020 0.000 1.499 25 Y CB 0.572 39.040 38.460 0.013 0.000 1.288 25 Y HN 0.276 nan 8.280 nan 0.000 0.575 26 P HA 0.185 nan 4.420 nan 0.000 0.228 26 P C -0.624 176.470 177.300 -0.343 0.000 1.873 26 P CA 0.089 62.635 63.100 -0.923 0.000 1.033 26 P CB 0.322 31.294 31.700 -1.214 0.000 1.707 27 M N 0.047 119.568 119.600 -0.131 0.000 2.511 27 M HA 0.198 4.671 4.480 -0.013 0.000 0.387 27 M C -0.184 176.152 176.300 0.059 0.000 1.112 27 M CA -0.512 54.777 55.300 -0.018 0.000 0.921 27 M CB 0.673 33.293 32.600 0.034 0.000 1.501 27 M HN 0.021 nan 8.290 nan 0.000 0.538 28 L N 2.075 123.329 121.223 0.051 0.000 2.270 28 L HA 0.394 4.726 4.340 -0.013 0.000 0.286 28 L C -0.098 176.788 176.870 0.026 0.000 1.059 28 L CA 0.351 55.218 54.840 0.045 0.000 0.839 28 L CB 0.162 42.269 42.059 0.080 0.000 1.221 28 L HN 0.248 nan 8.230 nan 0.000 0.431 29 L N 5.907 127.127 121.223 -0.006 0.000 2.984 29 L HA 0.377 4.709 4.340 -0.013 0.000 0.246 29 L C -0.624 176.310 176.870 0.107 0.000 1.268 29 L CA -0.249 54.637 54.840 0.078 0.000 1.054 29 L CB 0.189 42.333 42.059 0.141 0.000 1.393 29 L HN 0.325 nan 8.230 nan 0.000 0.532 30 V N -1.054 118.874 119.914 0.024 0.000 2.569 30 V HA 0.257 4.370 4.120 -0.013 0.000 0.301 30 V C -0.137 175.911 176.094 -0.075 0.000 1.044 30 V CA -0.501 61.809 62.300 0.017 0.000 0.874 30 V CB 2.193 33.969 31.823 -0.078 0.000 1.002 30 V HN 0.096 nan 8.190 nan 0.000 0.424 31 D N 2.728 123.028 120.400 -0.167 0.000 2.338 31 D HA 0.167 4.800 4.640 -0.013 0.000 0.208 31 D C 0.812 176.918 176.300 -0.324 0.000 0.997 31 D CA 0.572 54.441 54.000 -0.219 0.000 0.880 31 D CB 1.004 41.667 40.800 -0.228 0.000 0.980 31 D HN 0.479 nan 8.370 nan 0.000 0.509 32 R N -0.225 119.958 120.500 -0.529 0.000 2.664 32 R HA 0.453 4.786 4.340 -0.013 0.000 0.266 32 R C -1.866 174.171 176.300 -0.438 0.000 1.046 32 R CA -0.520 55.275 56.100 -0.509 0.000 0.885 32 R CB 1.419 31.335 30.300 -0.639 0.000 1.254 32 R HN -0.188 nan 8.270 nan 0.000 0.465 33 I N 2.588 122.962 120.570 -0.327 0.000 2.389 33 I HA 0.227 4.389 4.170 -0.013 0.000 0.288 33 I C 1.132 177.149 176.117 -0.166 0.000 0.999 33 I CA -0.465 60.705 61.300 -0.216 0.000 1.129 33 I CB 2.221 40.088 38.000 -0.222 0.000 1.288 33 I HN 0.855 nan 8.210 nan 0.000 0.444 34 T N 0.699 115.202 114.554 -0.085 0.000 3.040 34 T HA 0.285 4.628 4.350 -0.013 0.000 0.252 34 T C 0.537 175.200 174.700 -0.061 0.000 1.064 34 T CA 0.198 62.254 62.100 -0.073 0.000 1.110 34 T CB 0.236 69.100 68.868 -0.006 0.000 0.921 34 T HN 0.521 nan 8.240 nan 0.000 0.480 35 E N 0.544 120.719 120.200 -0.041 0.000 2.314 35 E HA 0.614 4.957 4.350 -0.013 0.000 0.272 35 E C -2.017 174.603 176.600 0.032 0.000 0.884 35 E CA -0.924 55.467 56.400 -0.014 0.000 0.753 35 E CB 2.550 32.234 29.700 -0.026 0.000 1.213 35 E HN 0.029 nan 8.360 nan 0.000 0.432 36 L N 2.861 124.130 121.223 0.075 0.000 2.543 36 L HA 0.387 4.719 4.340 -0.013 0.000 0.265 36 L C -1.953 174.988 176.870 0.117 0.000 0.945 36 L CA -0.435 54.489 54.840 0.140 0.000 0.869 36 L CB 1.844 44.088 42.059 0.308 0.000 1.294 36 L HN 0.664 nan 8.230 nan 0.000 0.405 37 Q N 3.976 123.838 119.800 0.103 0.000 2.414 37 Q HA 0.689 5.021 4.340 -0.013 0.000 0.256 37 Q C -0.596 175.456 176.000 0.087 0.000 0.974 37 Q CA -0.181 55.673 55.803 0.085 0.000 0.723 37 Q CB 1.678 30.457 28.738 0.068 0.000 1.281 37 Q HN 0.782 nan 8.270 nan 0.000 0.470 38 A N 4.015 126.884 122.820 0.083 0.000 2.598 38 A HA 0.045 4.358 4.320 -0.013 0.000 0.239 38 A C 0.441 178.066 177.584 0.068 0.000 1.032 38 A CA 1.046 53.122 52.037 0.064 0.000 0.760 38 A CB -0.221 18.807 19.000 0.046 0.000 0.946 38 A HN 1.011 nan 8.150 nan 0.000 0.512 39 N N 0.748 119.503 118.700 0.093 0.000 2.857 39 N HA -0.238 4.494 4.740 -0.013 0.000 0.242 39 N C 0.804 176.378 175.510 0.108 0.000 0.983 39 N CA 2.116 55.215 53.050 0.083 0.000 0.934 39 N CB -0.741 37.732 38.487 -0.023 0.000 1.115 39 N HN 0.904 nan 8.380 nan 0.000 0.593 40 Q N -0.107 119.762 119.800 0.114 0.000 2.631 40 Q HA 0.173 4.505 4.340 -0.013 0.000 0.220 40 Q C 0.337 176.404 176.000 0.112 0.000 0.819 40 Q CA 0.637 56.503 55.803 0.106 0.000 0.914 40 Q CB 0.855 29.642 28.738 0.081 0.000 1.248 40 Q HN 0.489 nan 8.270 nan 0.000 0.629 41 K N -0.711 119.749 120.400 0.101 0.000 2.617 41 K HA 0.602 4.914 4.320 -0.013 0.000 0.293 41 K C -1.743 174.906 176.600 0.081 0.000 1.034 41 K CA -0.792 55.552 56.287 0.095 0.000 0.884 41 K CB 1.522 34.075 32.500 0.087 0.000 1.541 41 K HN 0.080 nan 8.250 nan 0.000 0.409 42 I N 0.926 121.534 120.570 0.063 0.000 2.775 42 I HA 0.523 4.686 4.170 -0.013 0.000 0.295 42 I C -1.868 174.237 176.117 -0.020 0.000 1.287 42 I CA -1.018 60.303 61.300 0.035 0.000 1.029 42 I CB 2.386 40.412 38.000 0.043 0.000 1.282 42 I HN 0.493 nan 8.210 nan 0.000 0.426 43 V N 6.648 126.519 119.914 -0.072 0.000 2.525 43 V HA 0.940 5.053 4.120 -0.013 0.000 0.299 43 V C -0.171 175.870 176.094 -0.088 0.000 1.034 43 V CA -0.124 62.065 62.300 -0.186 0.000 0.863 43 V CB 1.148 32.794 31.823 -0.296 0.000 0.999 43 V HN 0.902 nan 8.190 nan 0.000 0.423 44 A N 4.554 127.366 122.820 -0.013 0.000 2.567 44 A HA 1.080 5.392 4.320 -0.013 0.000 0.289 44 A C -1.601 176.074 177.584 0.152 0.000 1.177 44 A CA -0.603 51.461 52.037 0.044 0.000 0.694 44 A CB 2.236 21.238 19.000 0.003 0.000 1.292 44 A HN 1.546 nan 8.150 nan 0.000 0.425 45 Y N -1.503 118.767 120.300 -0.050 0.000 2.656 45 Y HA 0.792 5.334 4.550 -0.013 0.000 0.334 45 Y C -1.052 174.776 175.900 -0.119 0.000 1.179 45 Y CA -0.987 56.989 58.100 -0.207 0.000 1.050 45 Y CB 1.378 39.726 38.460 -0.187 0.000 1.308 45 Y HN 0.730 nan 8.280 nan 0.000 0.456 46 K N 2.472 122.839 120.400 -0.055 0.000 2.471 46 K HA 0.410 4.722 4.320 -0.013 0.000 0.252 46 K C -1.513 175.099 176.600 0.019 0.000 0.938 46 K CA -0.749 55.518 56.287 -0.033 0.000 0.796 46 K CB 1.286 33.798 32.500 0.020 0.000 1.161 46 K HN 0.876 nan 8.250 nan 0.000 0.425 47 N N 3.407 122.153 118.700 0.076 0.000 2.530 47 N HA 0.215 4.947 4.740 -0.013 0.000 0.273 47 N C -0.435 175.053 175.510 -0.038 0.000 1.173 47 N CA -0.049 53.038 53.050 0.062 0.000 0.967 47 N CB 0.588 39.140 38.487 0.108 0.000 1.109 47 N HN 0.445 nan 8.380 nan 0.000 0.453 48 I N 0.846 121.380 120.570 -0.060 0.000 2.378 48 I HA 0.305 4.467 4.170 -0.013 0.000 0.291 48 I C 0.738 176.880 176.117 0.042 0.000 0.992 48 I CA -0.365 60.900 61.300 -0.059 0.000 1.154 48 I CB 0.978 38.897 38.000 -0.135 0.000 1.315 48 I HN 0.299 nan 8.210 nan 0.000 0.448 49 T N 4.217 118.851 114.554 0.133 0.000 2.903 49 T HA 0.366 4.708 4.350 -0.013 0.000 0.299 49 T C 0.534 175.326 174.700 0.154 0.000 1.093 49 T CA -0.383 61.789 62.100 0.121 0.000 1.002 49 T CB 1.011 69.953 68.868 0.123 0.000 1.127 49 T HN 0.351 nan 8.240 nan 0.000 0.488 50 F N 3.353 123.267 119.950 -0.060 0.000 2.216 50 F HA 0.133 4.654 4.527 -0.009 0.000 0.300 50 F C 1.788 177.669 175.800 0.135 0.000 1.085 50 F CA 1.363 59.304 58.000 -0.099 0.000 1.326 50 F CB -0.064 38.874 39.000 -0.104 0.000 1.027 50 F HN 0.693 nan 8.300 nan 0.000 0.497 51 N N 1.220 120.031 118.700 0.185 0.000 2.747 51 N HA -0.063 4.669 4.740 -0.013 0.000 0.252 51 N C -0.887 174.700 175.510 0.128 0.000 1.352 51 N CA 0.098 53.228 53.050 0.134 0.000 0.960 51 N CB -0.384 38.191 38.487 0.147 0.000 1.303 51 N HN 0.460 nan 8.380 nan 0.000 0.518 52 E N -0.236 120.054 120.200 0.150 0.000 2.210 52 E HA 0.017 4.359 4.350 -0.013 0.000 0.266 52 E C -0.225 176.397 176.600 0.037 0.000 0.883 52 E CA -0.630 55.861 56.400 0.152 0.000 0.761 52 E CB 1.738 31.562 29.700 0.206 0.000 1.156 52 E HN 0.116 nan 8.360 nan 0.000 0.412 53 D N 2.008 122.421 120.400 0.021 0.000 2.172 53 D HA -0.187 4.445 4.640 -0.013 0.000 0.196 53 D C 1.815 178.036 176.300 -0.131 0.000 0.999 53 D CA 1.792 55.774 54.000 -0.030 0.000 0.856 53 D CB 0.196 41.004 40.800 0.015 0.000 0.934 53 D HN 0.361 nan 8.370 nan 0.000 0.453 54 V N -1.577 118.184 119.914 -0.256 0.000 2.453 54 V HA -0.247 3.865 4.120 -0.013 0.000 0.252 54 V C 2.178 178.044 176.094 -0.381 0.000 1.068 54 V CA 1.572 63.635 62.300 -0.394 0.000 1.070 54 V CB -1.459 29.995 31.823 -0.615 0.000 0.664 54 V HN 0.134 nan 8.190 nan 0.000 0.461 55 F N 1.032 120.900 119.950 -0.138 0.000 2.604 55 F HA 0.052 4.574 4.527 -0.008 0.000 0.298 55 F C 2.385 178.099 175.800 -0.144 0.000 1.131 55 F CA 0.965 58.872 58.000 -0.156 0.000 1.457 55 F CB -0.556 38.270 39.000 -0.289 0.000 1.095 55 F HN 0.192 nan 8.300 nan 0.000 0.574 56 N N 0.198 118.894 118.700 -0.006 0.000 2.309 56 N HA -0.074 4.658 4.740 -0.013 0.000 0.182 56 N C 2.001 177.531 175.510 0.033 0.000 1.018 56 N CA 1.344 54.404 53.050 0.017 0.000 0.876 56 N CB -0.297 38.190 38.487 0.001 0.000 0.972 56 N HN 0.341 nan 8.380 nan 0.000 0.434 57 G N -2.084 106.707 108.800 -0.014 0.000 3.228 57 G HA2 -0.024 3.929 3.960 -0.013 0.000 0.245 57 G HA3 -0.024 3.929 3.960 -0.013 0.000 0.245 57 G C 0.020 174.846 174.900 -0.124 0.000 1.051 57 G CA -0.053 45.032 45.100 -0.025 0.000 0.809 57 G HN 0.278 nan 8.290 nan 0.000 0.531 58 H N -0.299 118.583 119.070 -0.314 0.000 2.490 58 H HA 0.444 4.991 4.556 -0.015 0.000 0.230 58 H C -1.561 173.563 175.328 -0.339 0.000 1.417 58 H CA -0.459 55.098 56.048 -0.818 0.000 1.449 58 H CB -0.111 29.183 29.762 -0.779 0.000 1.649 58 H HN 0.038 nan 8.280 nan 0.000 0.519 59 F N 1.207 121.230 119.950 0.121 0.000 2.620 59 F HA 0.428 4.948 4.527 -0.012 0.000 0.320 59 F C -2.075 173.781 175.800 0.093 0.000 1.069 59 F CA -2.540 55.474 58.000 0.023 0.000 0.953 59 F CB 1.224 40.173 39.000 -0.086 0.000 1.322 59 F HN 0.223 nan 8.300 nan 0.000 0.479 60 P HA 0.078 nan 4.420 nan 0.000 0.263 60 P C -0.220 177.192 177.300 0.186 0.000 1.195 60 P CA 0.739 63.958 63.100 0.198 0.000 0.762 60 P CB 0.230 32.018 31.700 0.147 0.000 0.799 61 N N 0.811 119.623 118.700 0.187 0.000 2.863 61 N HA -0.187 4.545 4.740 -0.013 0.000 0.245 61 N C -0.051 175.541 175.510 0.136 0.000 1.001 61 N CA 1.264 54.396 53.050 0.137 0.000 0.901 61 N CB -0.767 37.771 38.487 0.085 0.000 1.124 61 N HN 0.473 nan 8.380 nan 0.000 0.582 62 K N 0.064 120.584 120.400 0.201 0.000 3.088 62 K HA 0.220 4.532 4.320 -0.013 0.000 0.193 62 K C -2.867 173.910 176.600 0.295 0.000 1.176 62 K CA -1.046 55.362 56.287 0.202 0.000 0.907 62 K CB 1.472 34.070 32.500 0.162 0.000 1.139 62 K HN -0.055 nan 8.250 nan 0.000 0.597 63 P HA 0.191 nan 4.420 nan 0.000 0.269 63 P C -0.312 177.187 177.300 0.332 0.000 1.252 63 P CA 0.025 63.293 63.100 0.280 0.000 0.780 63 P CB 0.445 32.128 31.700 -0.028 0.000 0.829 64 I N 4.453 125.387 120.570 0.607 0.000 2.499 64 I HA 0.249 4.412 4.170 -0.013 0.000 0.288 64 I C 0.134 176.654 176.117 0.672 0.000 1.048 64 I CA -1.166 60.482 61.300 0.581 0.000 1.062 64 I CB 1.727 40.011 38.000 0.473 0.000 1.238 64 I HN 0.145 nan 8.210 nan 0.000 0.426 65 F N 8.872 129.073 119.950 0.419 0.000 2.533 65 F HA 0.289 4.811 4.527 -0.007 0.000 0.378 65 F C -1.903 173.804 175.800 -0.156 0.000 1.070 65 F CA -2.038 56.006 58.000 0.073 0.000 1.172 65 F CB 0.341 39.433 39.000 0.153 0.000 1.085 65 F HN 0.233 nan 8.300 nan 0.000 0.552 66 P HA -0.008 nan 4.420 nan 0.000 0.260 66 P C 0.731 177.684 177.300 -0.578 0.000 1.172 66 P CA 0.661 63.213 63.100 -0.913 0.000 0.760 66 P CB 0.654 31.711 31.700 -1.072 0.000 0.773 67 G N 2.979 111.459 108.800 -0.534 0.000 2.442 67 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.219 67 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.219 67 G C 1.361 176.164 174.900 -0.161 0.000 1.141 67 G CA 1.090 45.767 45.100 -0.705 0.000 0.763 67 G HN 0.492 nan 8.290 nan 0.000 0.554 68 V N -0.766 119.051 119.914 -0.161 0.000 2.490 68 V HA -0.028 4.085 4.120 -0.013 0.000 0.250 68 V C 2.649 178.718 176.094 -0.042 0.000 1.061 68 V CA 1.478 63.770 62.300 -0.013 0.000 1.064 68 V CB -0.555 31.224 31.823 -0.073 0.000 0.670 68 V HN 0.335 nan 8.190 nan 0.000 0.461 69 L N -0.605 120.487 121.223 -0.219 0.000 2.217 69 L HA 0.023 4.356 4.340 -0.013 0.000 0.211 69 L C 2.618 179.546 176.870 0.097 0.000 1.107 69 L CA 1.319 56.037 54.840 -0.204 0.000 0.783 69 L CB -0.435 41.230 42.059 -0.656 0.000 0.919 69 L HN 0.286 nan 8.230 nan 0.000 0.442 70 I N -0.700 119.984 120.570 0.189 0.000 2.252 70 I HA -0.244 3.919 4.170 -0.013 0.000 0.245 70 I C 2.445 178.780 176.117 0.363 0.000 1.102 70 I CA 1.009 62.581 61.300 0.454 0.000 1.385 70 I CB -0.206 38.065 38.000 0.451 0.000 1.064 70 I HN 0.021 nan 8.210 nan 0.000 0.414 71 V N 0.731 120.820 119.914 0.291 0.000 2.343 71 V HA -0.269 3.843 4.120 -0.013 0.000 0.247 71 V C 2.519 178.756 176.094 0.238 0.000 1.051 71 V CA 2.073 64.527 62.300 0.257 0.000 1.036 71 V CB -0.641 31.319 31.823 0.227 0.000 0.654 71 V HN 0.413 nan 8.190 nan 0.000 0.451 72 E N 1.239 121.561 120.200 0.204 0.000 2.085 72 E HA -0.165 4.177 4.350 -0.013 0.000 0.194 72 E C 2.189 178.763 176.600 -0.045 0.000 0.994 72 E CA 1.814 58.320 56.400 0.176 0.000 0.801 72 E CB -0.874 28.896 29.700 0.117 0.000 0.743 72 E HN 0.474 nan 8.360 nan 0.000 0.453 73 G N -0.028 108.715 108.800 -0.095 0.000 2.408 73 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.217 73 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.217 73 G C 1.631 175.907 174.900 -1.040 0.000 1.150 73 G CA 0.985 45.776 45.100 -0.514 0.000 0.776 73 G HN 0.268 nan 8.290 nan 0.000 0.542 74 M N 0.734 119.972 119.600 -0.603 0.000 2.132 74 M HA 0.040 4.512 4.480 -0.013 0.000 0.263 74 M C 3.036 179.187 176.300 -0.250 0.000 1.065 74 M CA 1.340 56.420 55.300 -0.366 0.000 1.122 74 M CB -0.162 32.449 32.600 0.019 0.000 1.365 74 M HN 0.306 nan 8.290 nan 0.000 0.411 75 A N 0.075 122.776 122.820 -0.198 0.000 1.902 75 A HA -0.210 4.102 4.320 -0.013 0.000 0.217 75 A C 1.986 179.359 177.584 -0.352 0.000 1.181 75 A CA 1.550 53.386 52.037 -0.335 0.000 0.623 75 A CB -0.723 17.830 19.000 -0.745 0.000 0.818 75 A HN 0.557 nan 8.150 nan 0.000 0.443 76 Q N -0.263 119.315 119.800 -0.370 0.000 2.124 76 Q HA -0.126 4.206 4.340 -0.013 0.000 0.202 76 Q C 2.446 178.300 176.000 -0.243 0.000 0.977 76 Q CA 1.689 57.272 55.803 -0.366 0.000 0.850 76 Q CB -0.221 28.232 28.738 -0.476 0.000 0.901 76 Q HN 0.652 nan 8.270 nan 0.000 0.429 77 S N 0.359 115.894 115.700 -0.275 0.000 2.348 77 S HA -0.125 4.337 4.470 -0.013 0.000 0.221 77 S C 1.989 176.547 174.600 -0.070 0.000 1.033 77 S CA 1.147 59.246 58.200 -0.168 0.000 1.010 77 S CB -0.681 62.413 63.200 -0.177 0.000 0.891 77 S HN 0.644 nan 8.310 nan 0.000 0.442 78 G N 1.254 109.999 108.800 -0.092 0.000 2.440 78 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.218 78 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.218 78 G C 1.458 176.302 174.900 -0.094 0.000 1.154 78 G CA 1.078 46.148 45.100 -0.050 0.000 0.767 78 G HN 0.570 nan 8.290 nan 0.000 0.552 79 G N 0.223 108.945 108.800 -0.131 0.000 2.442 79 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.219 79 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.219 79 G C 1.624 176.463 174.900 -0.101 0.000 1.141 79 G CA 0.892 45.904 45.100 -0.147 0.000 0.763 79 G HN 0.402 nan 8.290 nan 0.000 0.554 80 F N 0.604 120.440 119.950 -0.190 0.000 2.102 80 F HA -0.003 4.516 4.527 -0.014 0.000 0.298 80 F C 2.328 178.035 175.800 -0.155 0.000 1.105 80 F CA 1.285 59.188 58.000 -0.163 0.000 1.239 80 F CB -0.120 38.772 39.000 -0.180 0.000 0.991 80 F HN 0.124 nan 8.300 nan 0.000 0.474 81 L N 0.872 122.168 121.223 0.122 0.000 2.012 81 L HA -0.097 4.235 4.340 -0.013 0.000 0.210 81 L C 2.450 179.109 176.870 -0.351 0.000 1.073 81 L CA 2.120 56.953 54.840 -0.011 0.000 0.748 81 L CB -1.419 40.647 42.059 0.012 0.000 0.891 81 L HN 0.174 nan 8.230 nan 0.000 0.431 82 A N -0.824 121.633 122.820 -0.604 0.000 1.851 82 A HA -0.280 4.032 4.320 -0.013 0.000 0.216 82 A C 2.301 179.337 177.584 -0.913 0.000 1.195 82 A CA 2.038 53.218 52.037 -1.428 0.000 0.622 82 A CB -1.334 16.858 19.000 -1.347 0.000 0.831 82 A HN 0.544 nan 8.150 nan 0.000 0.444 83 F N 1.814 121.438 119.950 -0.543 0.000 2.046 83 F HA -0.231 4.289 4.527 -0.012 0.000 0.297 83 F C 2.853 178.538 175.800 -0.192 0.000 1.123 83 F CA 2.832 60.691 58.000 -0.236 0.000 1.199 83 F CB -0.692 38.150 39.000 -0.264 0.000 0.972 83 F HN 0.352 nan 8.300 nan 0.000 0.474 84 T N -2.765 111.683 114.554 -0.177 0.000 2.881 84 T HA -0.164 4.178 4.350 -0.013 0.000 0.270 84 T C 2.118 176.709 174.700 -0.182 0.000 1.068 84 T CA 1.458 63.452 62.100 -0.177 0.000 1.131 84 T CB -0.871 67.861 68.868 -0.227 0.000 0.871 84 T HN 0.255 nan 8.240 nan 0.000 0.479 85 S N 1.197 116.746 115.700 -0.251 0.000 2.402 85 S HA 0.156 4.619 4.470 -0.013 0.000 0.229 85 S C 1.839 176.308 174.600 -0.220 0.000 1.021 85 S CA 0.897 58.992 58.200 -0.175 0.000 0.974 85 S CB -0.362 62.746 63.200 -0.152 0.000 0.800 85 S HN 0.458 nan 8.310 nan 0.000 0.484 86 L N -1.294 119.680 121.223 -0.416 0.000 2.168 86 L HA 0.137 4.470 4.340 -0.013 0.000 0.203 86 L C 1.777 178.143 176.870 -0.841 0.000 1.078 86 L CA 0.636 55.062 54.840 -0.690 0.000 0.780 86 L CB -0.081 41.301 42.059 -1.127 0.000 0.939 86 L HN 0.411 nan 8.230 nan 0.000 0.451 87 W N -0.032 120.960 121.300 -0.514 0.000 2.871 87 W HA 0.406 5.058 4.660 -0.013 0.000 0.340 87 W C 1.031 177.405 176.519 -0.241 0.000 1.058 87 W CA 0.594 57.682 57.345 -0.429 0.000 1.633 87 W CB -0.062 28.981 29.460 -0.696 0.000 1.067 87 W HN 0.198 nan 8.180 nan 0.000 0.554 88 G N 1.891 110.677 108.800 -0.024 0.000 2.698 88 G HA2 -0.338 3.615 3.960 -0.013 0.000 0.233 88 G HA3 -0.338 3.615 3.960 -0.013 0.000 0.233 88 G C -0.884 174.126 174.900 0.183 0.000 1.352 88 G CA -0.502 44.655 45.100 0.095 0.000 0.879 88 G HN 0.053 nan 8.290 nan 0.000 0.567 89 F N 2.606 122.621 119.950 0.109 0.000 2.541 89 F HA 0.478 4.997 4.527 -0.013 0.000 0.347 89 F C 0.391 176.273 175.800 0.136 0.000 1.242 89 F CA -0.080 57.991 58.000 0.119 0.000 1.123 89 F CB 0.332 39.452 39.000 0.200 0.000 1.354 89 F HN 0.367 nan 8.300 nan 0.000 0.621 90 D N 7.735 128.086 120.400 -0.082 0.000 2.408 90 D HA 0.271 4.903 4.640 -0.013 0.000 0.261 90 D C -2.143 174.033 176.300 -0.207 0.000 1.190 90 D CA -2.052 51.911 54.000 -0.062 0.000 0.910 90 D CB 1.740 42.590 40.800 0.083 0.000 1.097 90 D HN 0.184 nan 8.370 nan 0.000 0.522 91 P HA -0.117 nan 4.420 nan 0.000 0.215 91 P C 0.969 178.123 177.300 -0.244 0.000 1.153 91 P CA 1.149 64.032 63.100 -0.361 0.000 0.853 91 P CB 0.544 32.073 31.700 -0.284 0.000 0.788 92 E N -0.471 119.633 120.200 -0.160 0.000 2.049 92 E HA -0.182 4.160 4.350 -0.013 0.000 0.198 92 E C 2.014 178.515 176.600 -0.166 0.000 1.007 92 E CA 1.144 57.466 56.400 -0.131 0.000 0.809 92 E CB -0.696 28.954 29.700 -0.083 0.000 0.749 92 E HN 0.264 nan 8.360 nan 0.000 0.450 93 I N 0.952 121.420 120.570 -0.170 0.000 2.439 93 I HA -0.185 3.978 4.170 -0.013 0.000 0.251 93 I C 2.517 178.473 176.117 -0.268 0.000 1.139 93 I CA 0.573 61.728 61.300 -0.242 0.000 1.438 93 I CB -0.326 37.436 38.000 -0.396 0.000 1.085 93 I HN 0.094 nan 8.210 nan 0.000 0.427 94 A N 1.234 123.850 122.820 -0.340 0.000 1.940 94 A HA -0.234 4.078 4.320 -0.013 0.000 0.219 94 A C 2.217 179.492 177.584 -0.514 0.000 1.176 94 A CA 1.609 53.156 52.037 -0.817 0.000 0.631 94 A CB -0.461 17.944 19.000 -0.991 0.000 0.814 94 A HN 0.351 nan 8.150 nan 0.000 0.446 95 K N -0.521 119.672 120.400 -0.344 0.000 2.442 95 K HA -0.082 4.231 4.320 -0.013 0.000 0.198 95 K C 1.626 178.094 176.600 -0.220 0.000 1.044 95 K CA 1.489 57.624 56.287 -0.252 0.000 0.948 95 K CB -0.211 32.178 32.500 -0.185 0.000 0.762 95 K HN 0.748 nan 8.250 nan 0.000 0.472 96 T N -2.066 112.347 114.554 -0.234 0.000 3.040 96 T HA 0.156 4.499 4.350 -0.013 0.000 0.250 96 T C 0.478 175.060 174.700 -0.197 0.000 1.058 96 T CA -0.332 61.654 62.100 -0.190 0.000 0.988 96 T CB 0.347 69.111 68.868 -0.173 0.000 0.993 96 T HN -0.204 nan 8.240 nan 0.000 0.519 97 K N 1.010 121.261 120.400 -0.249 0.000 2.281 97 K HA 0.654 4.967 4.320 -0.013 0.000 0.242 97 K C -1.220 175.217 176.600 -0.271 0.000 0.971 97 K CA -0.995 55.161 56.287 -0.218 0.000 0.834 97 K CB 2.373 34.776 32.500 -0.162 0.000 1.181 97 K HN 0.128 nan 8.250 nan 0.000 0.435 98 I N 1.512 121.912 120.570 -0.284 0.000 2.692 98 I HA 0.257 4.419 4.170 -0.013 0.000 0.293 98 I C -1.312 174.532 176.117 -0.454 0.000 1.200 98 I CA -0.920 60.135 61.300 -0.409 0.000 1.036 98 I CB 2.242 39.924 38.000 -0.531 0.000 1.258 98 I HN 0.194 nan 8.210 nan 0.000 0.421 99 V N 8.117 127.810 119.914 -0.367 0.000 2.427 99 V HA 0.437 4.549 4.120 -0.013 0.000 0.286 99 V C -0.799 175.144 176.094 -0.251 0.000 1.034 99 V CA -0.365 61.787 62.300 -0.247 0.000 0.893 99 V CB 1.406 33.144 31.823 -0.142 0.000 0.982 99 V HN 0.554 nan 8.190 nan 0.000 0.452 100 Y N 2.726 123.034 120.300 0.013 0.000 2.409 100 Y HA 0.484 5.027 4.550 -0.011 0.000 0.343 100 Y C -0.002 175.954 175.900 0.095 0.000 0.973 100 Y CA -0.905 57.227 58.100 0.052 0.000 1.064 100 Y CB 2.022 40.525 38.460 0.071 0.000 1.207 100 Y HN 0.502 nan 8.280 nan 0.000 0.452 101 F N 3.647 123.737 119.950 0.235 0.000 2.543 101 F HA 0.022 4.541 4.527 -0.014 0.000 0.375 101 F C 1.055 176.923 175.800 0.113 0.000 1.075 101 F CA 0.364 58.447 58.000 0.138 0.000 1.225 101 F CB 0.694 39.754 39.000 0.099 0.000 1.099 101 F HN 0.630 nan 8.300 nan 0.000 0.561 102 M N 1.537 121.344 119.600 0.344 0.000 2.718 102 M HA 0.077 4.549 4.480 -0.013 0.000 0.259 102 M C 0.344 176.734 176.300 0.150 0.000 1.240 102 M CA 0.616 56.037 55.300 0.202 0.000 1.210 102 M CB 0.496 33.197 32.600 0.167 0.000 1.281 102 M HN 0.635 nan 8.290 nan 0.000 0.515 103 T N -1.344 113.317 114.554 0.179 0.000 2.843 103 T HA 0.729 5.072 4.350 -0.013 0.000 0.302 103 T C -0.838 173.928 174.700 0.110 0.000 1.232 103 T CA -0.828 61.331 62.100 0.097 0.000 1.009 103 T CB 2.294 71.208 68.868 0.077 0.000 1.254 103 T HN 0.081 nan 8.240 nan 0.000 0.504 104 I N 1.115 121.696 120.570 0.018 0.000 2.610 104 I HA 0.474 4.636 4.170 -0.013 0.000 0.289 104 I C -1.299 174.815 176.117 -0.005 0.000 1.163 104 I CA -0.735 60.569 61.300 0.006 0.000 1.044 104 I CB 2.199 40.120 38.000 -0.131 0.000 1.251 104 I HN 0.709 nan 8.210 nan 0.000 0.424 105 D N 4.991 125.399 120.400 0.014 0.000 2.559 105 D HA 0.311 4.943 4.640 -0.013 0.000 0.250 105 D C -0.599 175.692 176.300 -0.015 0.000 1.135 105 D CA -0.630 53.369 54.000 -0.002 0.000 0.955 105 D CB 2.173 42.981 40.800 0.013 0.000 1.442 105 D HN 0.391 nan 8.370 nan 0.000 0.471 106 K N -0.133 120.251 120.400 -0.027 0.000 3.177 106 K HA -0.149 4.163 4.320 -0.013 0.000 0.266 106 K C -0.415 176.138 176.600 -0.078 0.000 0.937 106 K CA 0.091 56.354 56.287 -0.040 0.000 0.702 106 K CB -1.394 31.096 32.500 -0.017 0.000 1.365 106 K HN 0.144 nan 8.250 nan 0.000 0.466 107 V N 1.055 120.891 119.914 -0.130 0.000 2.461 107 V HA 0.248 4.360 4.120 -0.013 0.000 0.275 107 V C 0.248 176.128 176.094 -0.358 0.000 1.047 107 V CA -0.194 61.950 62.300 -0.260 0.000 0.955 107 V CB 1.377 33.008 31.823 -0.320 0.000 0.988 107 V HN 0.238 nan 8.190 nan 0.000 0.471 108 K N 4.837 124.997 120.400 -0.400 0.000 2.482 108 K HA 0.542 4.854 4.320 -0.013 0.000 0.251 108 K C -1.505 174.893 176.600 -0.336 0.000 0.936 108 K CA -0.400 55.700 56.287 -0.311 0.000 0.791 108 K CB 1.238 33.670 32.500 -0.113 0.000 1.213 108 K HN 0.379 nan 8.250 nan 0.000 0.428 109 F N 4.417 124.402 119.950 0.059 0.000 2.388 109 F HA 0.451 4.970 4.527 -0.013 0.000 0.358 109 F C 1.333 177.171 175.800 0.064 0.000 1.122 109 F CA -0.583 57.459 58.000 0.071 0.000 1.056 109 F CB 1.691 40.739 39.000 0.080 0.000 1.155 109 F HN 0.488 nan 8.300 nan 0.000 0.461 110 R N 2.504 123.139 120.500 0.225 0.000 2.167 110 R HA 0.391 4.724 4.340 -0.013 0.000 0.201 110 R C -0.139 176.241 176.300 0.133 0.000 1.024 110 R CA 0.539 56.725 56.100 0.143 0.000 1.053 110 R CB 0.651 31.008 30.300 0.094 0.000 0.987 110 R HN 0.472 nan 8.270 nan 0.000 0.493 111 I N 2.387 123.046 120.570 0.148 0.000 2.619 111 I HA 0.301 4.463 4.170 -0.013 0.000 0.292 111 I C -2.446 173.752 176.117 0.135 0.000 1.100 111 I CA -2.632 58.739 61.300 0.119 0.000 1.043 111 I CB 2.639 40.693 38.000 0.090 0.000 1.239 111 I HN -0.136 nan 8.210 nan 0.000 0.420 112 P HA 0.162 nan 4.420 nan 0.000 0.275 112 P C -0.746 176.640 177.300 0.144 0.000 1.227 112 P CA -0.170 63.013 63.100 0.137 0.000 0.781 112 P CB 1.429 33.209 31.700 0.132 0.000 0.906 113 V N 3.518 123.545 119.914 0.188 0.000 2.394 113 V HA 0.438 4.550 4.120 -0.013 0.000 0.282 113 V C 0.923 177.155 176.094 0.230 0.000 1.031 113 V CA 0.013 62.426 62.300 0.188 0.000 0.881 113 V CB 1.154 33.115 31.823 0.229 0.000 0.982 113 V HN 0.876 nan 8.190 nan 0.000 0.451 114 T N 3.433 118.069 114.554 0.137 0.000 2.887 114 T HA 0.646 4.988 4.350 -0.013 0.000 0.292 114 T C -3.093 171.607 174.700 -0.000 0.000 1.087 114 T CA -2.627 59.528 62.100 0.092 0.000 1.009 114 T CB 2.162 71.062 68.868 0.053 0.000 1.203 114 T HN 0.322 nan 8.240 nan 0.000 0.518 115 P HA 0.299 nan 4.420 nan 0.000 0.264 115 P C 1.115 178.389 177.300 -0.042 0.000 1.183 115 P CA 1.658 64.689 63.100 -0.115 0.000 0.763 115 P CB 0.153 31.754 31.700 -0.165 0.000 0.807 116 G N 1.634 110.422 108.800 -0.020 0.000 2.254 116 G HA2 -0.171 3.782 3.960 -0.013 0.000 0.225 116 G HA3 -0.171 3.782 3.960 -0.013 0.000 0.225 116 G C -0.052 174.834 174.900 -0.023 0.000 1.003 116 G CA -0.331 44.759 45.100 -0.017 0.000 0.622 116 G HN 0.504 nan 8.290 nan 0.000 0.507 117 D N 0.299 120.682 120.400 -0.028 0.000 2.341 117 D HA 0.491 5.123 4.640 -0.013 0.000 0.245 117 D C 0.654 176.917 176.300 -0.062 0.000 1.106 117 D CA -0.119 53.856 54.000 -0.040 0.000 0.905 117 D CB 0.927 41.709 40.800 -0.030 0.000 1.202 117 D HN 0.379 nan 8.370 nan 0.000 0.426 118 R N 2.438 122.890 120.500 -0.081 0.000 2.287 118 R HA 0.244 4.577 4.340 -0.013 0.000 0.316 118 R C -0.953 175.274 176.300 -0.122 0.000 1.050 118 R CA -0.801 55.236 56.100 -0.106 0.000 0.983 118 R CB 0.062 30.244 30.300 -0.197 0.000 1.140 118 R HN 0.188 nan 8.270 nan 0.000 0.528 119 L N 4.209 125.343 121.223 -0.148 0.000 2.454 119 L HA 0.181 4.513 4.340 -0.013 0.000 0.284 119 L C -0.190 176.447 176.870 -0.387 0.000 1.139 119 L CA 0.534 55.226 54.840 -0.247 0.000 0.911 119 L CB 0.637 42.505 42.059 -0.318 0.000 1.262 119 L HN 0.578 nan 8.230 nan 0.000 0.453 120 E N 4.337 124.401 120.200 -0.226 0.000 2.167 120 E HA 0.179 4.521 4.350 -0.013 0.000 0.284 120 E C -1.367 175.202 176.600 -0.052 0.000 1.016 120 E CA -0.541 55.787 56.400 -0.120 0.000 0.817 120 E CB 0.519 30.250 29.700 0.051 0.000 1.080 120 E HN 0.559 nan 8.360 nan 0.000 0.397 121 Y N 2.976 123.376 120.300 0.166 0.000 2.320 121 Y HA 0.256 4.798 4.550 -0.013 0.000 0.334 121 Y C 0.173 176.137 175.900 0.107 0.000 1.055 121 Y CA -0.712 57.482 58.100 0.156 0.000 1.143 121 Y CB 1.139 39.644 38.460 0.074 0.000 1.193 121 Y HN 0.432 nan 8.280 nan 0.000 0.477 122 H N 4.924 124.118 119.070 0.206 0.000 2.887 122 H HA 0.311 4.859 4.556 -0.013 0.000 0.300 122 H C -1.128 174.274 175.328 0.123 0.000 1.038 122 H CA -0.618 55.509 56.048 0.132 0.000 1.352 122 H CB 1.151 30.970 29.762 0.094 0.000 1.473 122 H HN 0.370 nan 8.280 nan 0.000 0.503 123 L N 3.125 124.454 121.223 0.176 0.000 2.346 123 L HA 0.385 4.717 4.340 -0.013 0.000 0.274 123 L C 0.359 177.305 176.870 0.127 0.000 1.007 123 L CA -0.549 54.376 54.840 0.141 0.000 0.818 123 L CB 2.023 44.142 42.059 0.101 0.000 1.284 123 L HN 0.592 nan 8.230 nan 0.000 0.424 124 E N 1.923 122.199 120.200 0.127 0.000 2.288 124 E HA 0.397 4.740 4.350 -0.013 0.000 0.268 124 E C -1.052 175.629 176.600 0.135 0.000 0.885 124 E CA -0.871 55.602 56.400 0.121 0.000 0.767 124 E CB 3.145 32.909 29.700 0.107 0.000 1.220 124 E HN 0.158 nan 8.360 nan 0.000 0.427 125 V N 3.859 123.863 119.914 0.150 0.000 2.405 125 V HA 0.028 4.141 4.120 -0.013 0.000 0.264 125 V C 1.373 177.540 176.094 0.122 0.000 1.048 125 V CA 0.230 62.638 62.300 0.180 0.000 0.966 125 V CB 0.008 31.962 31.823 0.219 0.000 1.015 125 V HN 0.642 nan 8.190 nan 0.000 0.477 126 L N 3.572 124.858 121.223 0.105 0.000 2.307 126 L HA 0.265 4.598 4.340 -0.013 0.000 0.211 126 L C 0.977 177.864 176.870 0.027 0.000 1.099 126 L CA 0.784 55.661 54.840 0.063 0.000 0.816 126 L CB 0.012 42.107 42.059 0.060 0.000 0.952 126 L HN 0.643 nan 8.230 nan 0.000 0.455 127 K N 0.003 120.413 120.400 0.015 0.000 2.600 127 K HA 0.262 4.574 4.320 -0.013 0.000 0.262 127 K C -1.735 174.771 176.600 -0.157 0.000 0.935 127 K CA -0.598 55.644 56.287 -0.076 0.000 0.866 127 K CB 1.283 33.739 32.500 -0.072 0.000 1.354 127 K HN 0.155 nan 8.250 nan 0.000 0.419 128 H N 1.100 119.910 119.070 -0.434 0.000 2.947 128 H HA 0.512 5.060 4.556 -0.013 0.000 0.354 128 H C -1.795 173.179 175.328 -0.589 0.000 1.085 128 H CA -0.882 54.678 56.048 -0.813 0.000 1.253 128 H CB 1.996 30.702 29.762 -1.760 0.000 1.757 128 H HN 0.453 nan 8.280 nan 0.000 0.523 129 K N 3.982 124.091 120.400 -0.486 0.000 2.656 129 K HA 0.428 4.740 4.320 -0.013 0.000 0.241 129 K C 0.457 176.965 176.600 -0.153 0.000 0.967 129 K CA 0.252 56.350 56.287 -0.314 0.000 0.946 129 K CB 0.921 33.292 32.500 -0.215 0.000 1.164 129 K HN 1.129 nan 8.250 nan 0.000 0.459 130 G N 3.706 112.458 108.800 -0.080 0.000 2.565 130 G HA2 -0.343 3.610 3.960 -0.013 0.000 0.295 130 G HA3 -0.343 3.610 3.960 -0.013 0.000 0.295 130 G C 0.646 175.660 174.900 0.190 0.000 1.165 130 G CA 0.428 45.549 45.100 0.034 0.000 0.977 130 G HN 0.519 nan 8.290 nan 0.000 0.546 131 M N 0.627 120.350 119.600 0.205 0.000 2.556 131 M HA 0.310 4.782 4.480 -0.013 0.000 0.245 131 M C 0.962 177.511 176.300 0.415 0.000 1.128 131 M CA 0.611 56.109 55.300 0.330 0.000 1.069 131 M CB -0.368 32.373 32.600 0.234 0.000 1.469 131 M HN 0.305 nan 8.290 nan 0.000 0.494 132 I N 0.210 120.927 120.570 0.245 0.000 2.312 132 I HA 0.143 4.305 4.170 -0.013 0.000 0.291 132 I C -1.099 175.070 176.117 0.087 0.000 1.031 132 I CA -0.399 61.018 61.300 0.196 0.000 1.293 132 I CB -0.160 37.883 38.000 0.071 0.000 1.403 132 I HN 0.167 nan 8.210 nan 0.000 0.484 133 W N 5.263 126.608 121.300 0.076 0.000 2.656 133 W HA 0.516 5.169 4.660 -0.013 0.000 0.327 133 W C -0.209 176.353 176.519 0.072 0.000 1.041 133 W CA -0.509 56.886 57.345 0.083 0.000 1.229 133 W CB 1.166 30.660 29.460 0.056 0.000 1.397 133 W HN 0.360 nan 8.180 nan 0.000 0.479 134 Q N 2.815 122.739 119.800 0.206 0.000 2.348 134 Q HA 0.567 4.899 4.340 -0.013 0.000 0.265 134 Q C -0.357 175.746 176.000 0.171 0.000 0.998 134 Q CA -0.808 55.089 55.803 0.158 0.000 0.831 134 Q CB 2.180 30.969 28.738 0.085 0.000 1.251 134 Q HN 0.444 nan 8.270 nan 0.000 0.456 135 V N -0.964 119.052 119.914 0.170 0.000 3.074 135 V HA 1.057 5.170 4.120 -0.013 0.000 0.314 135 V C -0.217 175.951 176.094 0.123 0.000 1.117 135 V CA -0.666 61.727 62.300 0.154 0.000 1.014 135 V CB 1.975 33.892 31.823 0.156 0.000 1.057 135 V HN 0.723 nan 8.190 nan 0.000 0.438 136 G N -0.855 108.013 108.800 0.113 0.000 2.677 136 G HA2 0.929 4.881 3.960 -0.013 0.000 0.291 136 G HA3 0.929 4.881 3.960 -0.013 0.000 0.291 136 G C -0.444 174.520 174.900 0.107 0.000 1.435 136 G CA 0.026 45.186 45.100 0.100 0.000 0.826 136 G HN 1.876 nan 8.290 nan 0.000 0.491 137 G N -1.217 107.645 108.800 0.104 0.000 2.399 137 G HA2 0.759 4.712 3.960 -0.013 0.000 0.256 137 G HA3 0.759 4.712 3.960 -0.013 0.000 0.256 137 G C -0.481 174.488 174.900 0.114 0.000 1.236 137 G CA 1.053 46.226 45.100 0.121 0.000 0.914 137 G HN 1.878 nan 8.290 nan 0.000 0.482 138 T N -2.508 112.132 114.554 0.143 0.000 2.865 138 T HA 0.875 5.218 4.350 -0.013 0.000 0.294 138 T C -0.493 174.324 174.700 0.195 0.000 1.119 138 T CA 0.179 62.352 62.100 0.121 0.000 1.007 138 T CB 1.729 70.616 68.868 0.032 0.000 1.225 138 T HN 2.169 nan 8.240 nan 0.000 0.515 139 A N 1.074 124.003 122.820 0.180 0.000 2.331 139 A HA 0.761 5.074 4.320 -0.013 0.000 0.320 139 A C -0.506 177.135 177.584 0.095 0.000 1.138 139 A CA -0.767 51.392 52.037 0.204 0.000 0.790 139 A CB 1.075 20.235 19.000 0.266 0.000 1.206 139 A HN 0.809 nan 8.150 nan 0.000 0.470 140 Q N 0.468 120.300 119.800 0.053 0.000 2.423 140 Q HA 0.683 5.016 4.340 -0.013 0.000 0.278 140 Q C -1.472 174.522 176.000 -0.010 0.000 1.097 140 Q CA -0.928 54.874 55.803 -0.001 0.000 0.809 140 Q CB 2.978 31.666 28.738 -0.083 0.000 1.391 140 Q HN 0.473 nan 8.270 nan 0.000 0.428 141 V N 1.761 121.667 119.914 -0.013 0.000 2.525 141 V HA 0.146 4.259 4.120 -0.013 0.000 0.299 141 V C -0.529 175.550 176.094 -0.025 0.000 1.034 141 V CA -0.519 61.766 62.300 -0.025 0.000 0.863 141 V CB 1.573 33.391 31.823 -0.008 0.000 0.999 141 V HN 0.955 nan 8.190 nan 0.000 0.423 142 D N 4.334 124.711 120.400 -0.039 0.000 2.686 142 D HA -0.175 4.457 4.640 -0.013 0.000 0.235 142 D C 1.322 177.607 176.300 -0.026 0.000 1.160 142 D CA 2.126 56.105 54.000 -0.035 0.000 0.645 142 D CB -0.992 39.791 40.800 -0.028 0.000 1.039 142 D HN 1.553 nan 8.370 nan 0.000 0.423 143 G N -0.626 108.157 108.800 -0.028 0.000 2.245 143 G HA2 -0.381 3.571 3.960 -0.013 0.000 0.264 143 G HA3 -0.381 3.571 3.960 -0.013 0.000 0.264 143 G C 0.347 175.224 174.900 -0.038 0.000 0.985 143 G CA 0.796 45.877 45.100 -0.033 0.000 0.625 143 G HN 0.597 nan 8.290 nan 0.000 0.536 144 K N 0.433 120.817 120.400 -0.025 0.000 2.156 144 K HA 0.642 4.954 4.320 -0.013 0.000 0.271 144 K C 0.354 176.947 176.600 -0.012 0.000 0.995 144 K CA -0.606 55.672 56.287 -0.015 0.000 0.890 144 K CB 2.157 34.657 32.500 0.001 0.000 1.073 144 K HN 0.108 nan 8.250 nan 0.000 0.454 145 V N 4.331 124.239 119.914 -0.010 0.000 2.446 145 V HA -0.024 4.088 4.120 -0.013 0.000 0.276 145 V C 1.210 177.332 176.094 0.046 0.000 1.030 145 V CA 0.025 62.328 62.300 0.005 0.000 1.033 145 V CB 0.483 32.305 31.823 -0.001 0.000 0.993 145 V HN 0.732 nan 8.190 nan 0.000 0.477 146 V N 2.320 122.279 119.914 0.076 0.000 3.307 146 V HA 0.715 4.827 4.120 -0.013 0.000 0.253 146 V C 0.663 176.869 176.094 0.186 0.000 1.149 146 V CA 0.819 63.193 62.300 0.124 0.000 1.112 146 V CB 0.012 31.912 31.823 0.129 0.000 0.777 146 V HN 0.915 nan 8.190 nan 0.000 0.464 147 A N -0.037 122.882 122.820 0.164 0.000 2.608 147 A HA 0.803 5.115 4.320 -0.013 0.000 0.292 147 A C -1.210 176.425 177.584 0.086 0.000 1.066 147 A CA -0.736 51.401 52.037 0.167 0.000 0.676 147 A CB 1.408 20.599 19.000 0.318 0.000 1.277 147 A HN 0.468 nan 8.150 nan 0.000 0.413 148 E N -0.255 119.949 120.200 0.006 0.000 2.340 148 E HA 0.769 5.112 4.350 -0.013 0.000 0.273 148 E C -0.636 175.947 176.600 -0.028 0.000 0.891 148 E CA -0.873 55.531 56.400 0.007 0.000 0.757 148 E CB 2.472 32.166 29.700 -0.010 0.000 1.231 148 E HN 1.543 nan 8.360 nan 0.000 0.439 149 A N 1.795 124.627 122.820 0.021 0.000 2.583 149 A HA 0.521 4.833 4.320 -0.013 0.000 0.292 149 A C -1.646 175.975 177.584 0.062 0.000 1.045 149 A CA -0.858 51.192 52.037 0.023 0.000 0.672 149 A CB 1.532 20.560 19.000 0.047 0.000 1.283 149 A HN 0.570 nan 8.150 nan 0.000 0.419 150 E N -0.122 120.117 120.200 0.065 0.000 2.317 150 E HA 0.702 5.044 4.350 -0.013 0.000 0.270 150 E C -1.452 175.221 176.600 0.121 0.000 0.885 150 E CA -0.784 55.669 56.400 0.087 0.000 0.760 150 E CB 2.690 32.427 29.700 0.063 0.000 1.227 150 E HN 0.941 nan 8.360 nan 0.000 0.434 151 L N -1.301 120.015 121.223 0.154 0.000 2.582 151 L HA 0.612 4.945 4.340 -0.013 0.000 0.257 151 L C -1.265 175.720 176.870 0.193 0.000 0.974 151 L CA -1.003 53.967 54.840 0.217 0.000 0.851 151 L CB 1.809 44.096 42.059 0.380 0.000 1.424 151 L HN 0.352 nan 8.230 nan 0.000 0.412 152 K N 1.604 122.128 120.400 0.206 0.000 2.292 152 K HA 0.929 5.241 4.320 -0.013 0.000 0.257 152 K C -1.040 175.686 176.600 0.210 0.000 0.940 152 K CA -0.281 56.116 56.287 0.184 0.000 0.811 152 K CB 1.912 34.498 32.500 0.144 0.000 1.120 152 K HN 1.014 nan 8.250 nan 0.000 0.428 153 A N 4.041 126.979 122.820 0.197 0.000 2.346 153 A HA 0.742 5.054 4.320 -0.013 0.000 0.313 153 A C -1.260 176.447 177.584 0.204 0.000 1.140 153 A CA -0.992 51.143 52.037 0.164 0.000 0.826 153 A CB 1.453 20.486 19.000 0.055 0.000 1.332 153 A HN 0.830 nan 8.150 nan 0.000 0.457 154 M N 1.117 120.826 119.600 0.182 0.000 2.327 154 M HA 0.600 5.072 4.480 -0.013 0.000 0.298 154 M C -2.035 174.345 176.300 0.133 0.000 1.065 154 M CA -0.470 54.947 55.300 0.194 0.000 0.916 154 M CB 1.231 33.958 32.600 0.212 0.000 1.630 154 M HN 0.559 nan 8.290 nan 0.000 0.442 155 I N 4.666 125.329 120.570 0.155 0.000 2.307 155 I HA 0.504 4.667 4.170 -0.013 0.000 0.287 155 I C 0.035 176.216 176.117 0.107 0.000 1.054 155 I CA -0.371 60.996 61.300 0.111 0.000 1.218 155 I CB 0.916 39.043 38.000 0.211 0.000 1.398 155 I HN 0.816 nan 8.210 nan 0.000 0.475 156 A N 6.204 129.033 122.820 0.014 0.000 2.312 156 A HA 0.659 4.972 4.320 -0.013 0.000 0.310 156 A C -0.216 177.355 177.584 -0.023 0.000 1.139 156 A CA -0.679 51.381 52.037 0.039 0.000 0.886 156 A CB 0.954 20.023 19.000 0.115 0.000 1.350 156 A HN 0.527 nan 8.150 nan 0.000 0.479 157 E N -0.195 120.011 120.200 0.011 0.000 2.354 157 E HA 0.170 4.512 4.350 -0.013 0.000 0.269 157 E C 0.427 177.003 176.600 -0.039 0.000 1.036 157 E CA -0.178 56.209 56.400 -0.022 0.000 0.876 157 E CB 1.199 30.902 29.700 0.005 0.000 1.009 157 E HN 0.608 nan 8.360 nan 0.000 0.416 158 R N 1.003 121.456 120.500 -0.079 0.000 2.189 158 R HA -0.040 4.292 4.340 -0.013 0.000 0.218 158 R C 0.448 176.733 176.300 -0.024 0.000 1.074 158 R CA 1.200 57.253 56.100 -0.078 0.000 0.991 158 R CB 0.442 30.676 30.300 -0.110 0.000 0.883 158 R HN 0.505 nan 8.270 nan 0.000 0.457 159 E N 0.000 120.189 120.200 -0.019 0.000 2.725 159 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 159 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 159 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440