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 2glp_1_D 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 0.000 176.961 176.870 0.151 0.000 1.165 8 L CA 0.000 54.949 54.840 0.181 0.000 0.813 8 L CB 0.000 42.175 42.059 0.194 0.000 0.961 9 Q N 1.177 121.012 119.800 0.059 0.000 2.839 9 Q HA 0.138 4.478 4.340 0.000 0.000 0.229 9 Q C 0.358 176.335 176.000 -0.039 0.000 1.140 9 Q CA 0.950 56.590 55.803 -0.272 0.000 1.077 9 Q CB 0.327 28.407 28.738 -1.097 0.000 1.335 9 Q HN 0.713 nan 8.270 nan 0.000 0.610 10 S N -1.533 114.073 115.700 -0.157 0.000 2.687 10 S HA 0.050 4.520 4.470 0.000 0.000 0.247 10 S C -0.597 174.015 174.600 0.020 0.000 1.050 10 S CA -0.186 58.053 58.200 0.065 0.000 1.063 10 S CB 0.638 63.856 63.200 0.030 0.000 1.039 10 S HN 0.501 nan 8.310 nan 0.000 0.580 11 Q N 0.571 120.212 119.800 -0.265 0.000 2.275 11 Q HA 0.494 4.834 4.340 0.000 0.000 0.266 11 Q C -2.089 173.601 176.000 -0.517 0.000 1.002 11 Q CA -0.540 55.111 55.803 -0.254 0.000 0.761 11 Q CB 0.920 29.520 28.738 -0.230 0.000 1.255 11 Q HN 0.325 nan 8.270 nan 0.000 0.446 12 F N 2.539 122.306 119.950 -0.304 0.000 2.532 12 F HA 0.570 5.097 4.527 0.000 0.000 0.321 12 F C -0.394 175.284 175.800 -0.204 0.000 1.089 12 F CA -0.602 57.311 58.000 -0.146 0.000 0.926 12 F CB 1.092 40.050 39.000 -0.070 0.000 1.168 12 F HN 0.424 nan 8.300 nan 0.000 0.459 13 F N 1.418 121.681 119.950 0.523 0.000 2.377 13 F HA 0.359 4.886 4.527 0.000 0.000 0.335 13 F C 1.536 177.360 175.800 0.040 0.000 1.099 13 F CA -0.627 57.457 58.000 0.140 0.000 1.072 13 F CB 0.221 39.245 39.000 0.040 0.000 1.417 13 F HN 0.366 nan 8.300 nan 0.000 0.495 14 I N 1.140 121.803 120.570 0.156 0.000 2.248 14 I HA -0.293 3.877 4.170 0.000 0.000 0.248 14 I C 2.071 178.220 176.117 0.053 0.000 1.107 14 I CA 1.773 63.108 61.300 0.059 0.000 1.373 14 I CB -0.701 37.321 38.000 0.038 0.000 1.055 14 I HN 0.681 nan 8.210 nan 0.000 0.418 15 E N -1.184 119.006 120.200 -0.017 0.000 2.110 15 E HA -0.268 4.082 4.350 0.000 0.000 0.193 15 E C 1.948 178.562 176.600 0.025 0.000 0.988 15 E CA 1.959 58.317 56.400 -0.070 0.000 0.804 15 E CB -0.711 28.867 29.700 -0.203 0.000 0.745 15 E HN 0.674 nan 8.360 nan 0.000 0.458 16 H N 0.442 119.694 119.070 0.303 0.000 2.372 16 H HA 0.094 4.650 4.556 0.000 0.000 0.301 16 H C 2.085 177.720 175.328 0.511 0.000 1.065 16 H CA 1.087 57.435 56.048 0.500 0.000 1.364 16 H CB 0.009 30.066 29.762 0.492 0.000 1.406 16 H HN 0.049 nan 8.280 nan 0.000 0.521 17 I N 0.453 121.258 120.570 0.392 0.000 2.163 17 I HA -0.245 3.925 4.170 0.000 0.000 0.243 17 I C 1.658 177.899 176.117 0.207 0.000 1.085 17 I CA 0.678 62.141 61.300 0.271 0.000 1.347 17 I CB -0.139 37.873 38.000 0.019 0.000 1.044 17 I HN 0.249 nan 8.210 nan 0.000 0.408 18 L N 0.462 121.772 121.223 0.145 0.000 2.127 18 L HA -0.236 4.104 4.340 0.000 0.000 0.211 18 L C 2.456 179.365 176.870 0.066 0.000 1.089 18 L CA 1.893 56.786 54.840 0.089 0.000 0.757 18 L CB -1.274 40.825 42.059 0.066 0.000 0.899 18 L HN 0.421 nan 8.230 nan 0.000 0.434 19 Q N -1.724 118.149 119.800 0.120 0.000 2.389 19 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 19 Q C 1.718 177.618 176.000 -0.167 0.000 0.944 19 Q CA 0.488 56.297 55.803 0.010 0.000 0.908 19 Q CB 0.498 29.301 28.738 0.107 0.000 1.002 19 Q HN 0.380 nan 8.270 nan 0.000 0.493 20 I N -0.131 120.385 120.570 -0.091 0.000 2.962 20 I HA 0.043 4.213 4.170 0.000 0.000 0.246 20 I C 1.054 176.962 176.117 -0.350 0.000 1.091 20 I CA 0.481 61.569 61.300 -0.354 0.000 1.469 20 I CB -0.621 37.210 38.000 -0.281 0.000 1.324 20 I HN 0.095 nan 8.210 nan 0.000 0.461 21 L N 3.019 124.196 121.223 -0.077 0.000 2.452 21 L HA 0.099 4.439 4.340 0.000 0.000 0.267 21 L C -1.220 175.658 176.870 0.013 0.000 1.188 21 L CA -0.861 53.978 54.840 -0.002 0.000 0.821 21 L CB 0.115 42.237 42.059 0.105 0.000 1.102 21 L HN 0.069 nan 8.230 nan 0.000 0.470 22 P HA 0.004 nan 4.420 nan 0.000 0.245 22 P C -0.032 177.242 177.300 -0.044 0.000 1.203 22 P CA 0.302 63.370 63.100 -0.053 0.000 0.792 22 P CB 0.216 31.835 31.700 -0.135 0.000 0.997 23 H N 0.762 119.810 119.070 -0.037 0.000 2.815 23 H HA 0.290 4.846 4.556 0.000 0.000 0.350 23 H C 1.107 176.434 175.328 -0.001 0.000 1.080 23 H CA 0.648 56.685 56.048 -0.018 0.000 1.433 23 H CB 0.356 30.107 29.762 -0.019 0.000 1.432 23 H HN -0.072 nan 8.280 nan 0.000 0.592 24 R N 0.967 121.532 120.500 0.109 0.000 2.922 24 R HA 0.217 4.557 4.340 0.000 0.000 0.256 24 R C -0.859 175.513 176.300 0.119 0.000 1.138 24 R CA -1.280 54.882 56.100 0.104 0.000 0.995 24 R CB 0.795 31.139 30.300 0.074 0.000 1.226 24 R HN 0.646 nan 8.270 nan 0.000 0.481 25 Y N 3.621 123.933 120.300 0.020 0.000 2.610 25 Y HA 0.101 4.651 4.550 0.000 0.000 0.332 25 Y C -1.220 174.682 175.900 0.003 0.000 1.201 25 Y CA -0.577 57.530 58.100 0.012 0.000 1.465 25 Y CB 0.616 39.079 38.460 0.006 0.000 1.283 25 Y HN 0.277 nan 8.280 nan 0.000 0.563 26 P HA 0.181 nan 4.420 nan 0.000 0.240 26 P C -0.523 176.563 177.300 -0.355 0.000 1.854 26 P CA 0.108 62.634 63.100 -0.956 0.000 1.081 26 P CB 0.357 31.282 31.700 -1.291 0.000 1.646 27 M N -0.138 119.377 119.600 -0.141 0.000 2.340 27 M HA 0.193 4.673 4.480 0.000 0.000 0.345 27 M C -0.018 176.323 176.300 0.069 0.000 1.008 27 M CA -0.400 54.886 55.300 -0.025 0.000 0.987 27 M CB 0.621 33.230 32.600 0.014 0.000 1.598 27 M HN 0.029 nan 8.290 nan 0.000 0.569 28 L N 2.183 123.444 121.223 0.063 0.000 2.270 28 L HA 0.370 4.710 4.340 0.000 0.000 0.286 28 L C -0.263 176.626 176.870 0.032 0.000 1.059 28 L CA 0.365 55.241 54.840 0.060 0.000 0.839 28 L CB 0.049 42.162 42.059 0.090 0.000 1.221 28 L HN 0.208 nan 8.230 nan 0.000 0.431 29 L N 6.016 127.242 121.223 0.005 0.000 3.034 29 L HA 0.406 4.746 4.340 0.000 0.000 0.245 29 L C -0.663 176.264 176.870 0.095 0.000 1.295 29 L CA -0.294 54.593 54.840 0.078 0.000 1.068 29 L CB 0.157 42.308 42.059 0.154 0.000 1.426 29 L HN 0.332 nan 8.230 nan 0.000 0.531 30 V N -0.884 119.039 119.914 0.015 0.000 2.612 30 V HA 0.238 4.358 4.120 0.000 0.000 0.301 30 V C -0.157 175.878 176.094 -0.097 0.000 1.059 30 V CA -0.472 61.828 62.300 -0.001 0.000 0.886 30 V CB 2.244 34.010 31.823 -0.096 0.000 1.007 30 V HN 0.158 nan 8.190 nan 0.000 0.426 31 D N 2.800 123.087 120.400 -0.188 0.000 2.324 31 D HA 0.148 4.788 4.640 0.000 0.000 0.212 31 D C 0.828 176.922 176.300 -0.344 0.000 0.984 31 D CA 0.550 54.406 54.000 -0.241 0.000 0.885 31 D CB 1.037 41.687 40.800 -0.251 0.000 0.996 31 D HN 0.444 nan 8.370 nan 0.000 0.505 32 R N 0.221 120.383 120.500 -0.563 0.000 2.629 32 R HA 0.316 4.656 4.340 0.000 0.000 0.266 32 R C -1.811 174.210 176.300 -0.465 0.000 1.051 32 R CA -0.555 55.218 56.100 -0.544 0.000 0.895 32 R CB 1.696 31.601 30.300 -0.659 0.000 1.246 32 R HN -0.235 nan 8.270 nan 0.000 0.459 33 I N 3.745 124.097 120.570 -0.364 0.000 2.339 33 I HA 0.191 4.361 4.170 0.000 0.000 0.290 33 I C 1.401 177.432 176.117 -0.143 0.000 0.994 33 I CA -0.339 60.815 61.300 -0.243 0.000 1.191 33 I CB 1.276 39.123 38.000 -0.256 0.000 1.343 33 I HN 0.911 nan 8.210 nan 0.000 0.458 34 T N 1.283 115.802 114.554 -0.057 0.000 3.033 34 T HA 0.219 4.569 4.350 0.000 0.000 0.248 34 T C 0.586 175.285 174.700 -0.003 0.000 1.040 34 T CA 0.179 62.264 62.100 -0.025 0.000 1.133 34 T CB 0.840 69.726 68.868 0.030 0.000 0.895 34 T HN 0.553 nan 8.240 nan 0.000 0.465 35 E N 0.007 120.218 120.200 0.019 0.000 2.308 35 E HA 0.609 4.959 4.350 0.000 0.000 0.275 35 E C -2.203 174.444 176.600 0.078 0.000 0.890 35 E CA -0.740 55.687 56.400 0.046 0.000 0.754 35 E CB 2.770 32.492 29.700 0.037 0.000 1.207 35 E HN 0.340 nan 8.360 nan 0.000 0.426 36 L N 3.318 124.610 121.223 0.115 0.000 2.493 36 L HA 0.422 4.762 4.340 0.000 0.000 0.265 36 L C -1.688 175.254 176.870 0.120 0.000 0.954 36 L CA -0.258 54.666 54.840 0.140 0.000 0.844 36 L CB 1.853 44.053 42.059 0.236 0.000 1.302 36 L HN 0.538 nan 8.230 nan 0.000 0.405 37 Q N 4.543 124.399 119.800 0.095 0.000 2.397 37 Q HA 0.602 4.942 4.340 0.000 0.000 0.260 37 Q C -0.516 175.524 176.000 0.067 0.000 1.002 37 Q CA -0.602 55.248 55.803 0.077 0.000 0.716 37 Q CB 1.900 30.678 28.738 0.066 0.000 1.258 37 Q HN 0.901 nan 8.270 nan 0.000 0.477 38 A N 3.860 126.716 122.820 0.061 0.000 2.608 38 A HA -0.133 4.187 4.320 0.000 0.000 0.246 38 A C 0.403 178.013 177.584 0.044 0.000 0.998 38 A CA 1.306 53.368 52.037 0.042 0.000 0.796 38 A CB -0.517 18.505 19.000 0.036 0.000 0.895 38 A HN 1.142 nan 8.150 nan 0.000 0.508 39 N N 0.404 119.139 118.700 0.059 0.000 2.732 39 N HA -0.278 4.462 4.740 0.000 0.000 0.250 39 N C 0.741 176.257 175.510 0.009 0.000 1.097 39 N CA 2.008 55.063 53.050 0.009 0.000 0.812 39 N CB -0.790 37.651 38.487 -0.076 0.000 1.148 39 N HN 0.865 nan 8.380 nan 0.000 0.572 40 Q N -1.138 118.697 119.800 0.058 0.000 2.589 40 Q HA 0.207 4.547 4.340 0.000 0.000 0.216 40 Q C -0.157 175.890 176.000 0.078 0.000 0.774 40 Q CA 0.549 56.388 55.803 0.061 0.000 0.909 40 Q CB 0.665 29.435 28.738 0.053 0.000 1.283 40 Q HN 0.424 nan 8.270 nan 0.000 0.597 41 K N -0.390 120.058 120.400 0.079 0.000 2.607 41 K HA 0.680 5.000 4.320 0.000 0.000 0.287 41 K C -1.640 175.009 176.600 0.081 0.000 0.996 41 K CA -0.729 55.609 56.287 0.085 0.000 0.876 41 K CB 1.947 34.498 32.500 0.086 0.000 1.496 41 K HN 0.092 nan 8.250 nan 0.000 0.415 42 I N 0.869 121.485 120.570 0.078 0.000 2.841 42 I HA 0.543 4.713 4.170 0.000 0.000 0.298 42 I C -1.788 174.346 176.117 0.029 0.000 1.304 42 I CA -1.075 60.263 61.300 0.062 0.000 1.019 42 I CB 2.373 40.411 38.000 0.064 0.000 1.282 42 I HN 0.511 nan 8.210 nan 0.000 0.432 43 V N 6.320 126.229 119.914 -0.008 0.000 2.531 43 V HA 0.959 5.079 4.120 0.000 0.000 0.301 43 V C -0.176 175.883 176.094 -0.058 0.000 1.034 43 V CA -0.159 62.076 62.300 -0.109 0.000 0.865 43 V CB 1.125 32.864 31.823 -0.140 0.000 0.995 43 V HN 0.900 nan 8.190 nan 0.000 0.424 44 A N 4.289 127.091 122.820 -0.029 0.000 2.533 44 A HA 1.077 5.397 4.320 0.000 0.000 0.293 44 A C -1.644 175.991 177.584 0.085 0.000 1.228 44 A CA -0.600 51.450 52.037 0.021 0.000 0.689 44 A CB 2.200 21.203 19.000 0.004 0.000 1.303 44 A HN 1.663 nan 8.150 nan 0.000 0.444 45 Y N -1.504 118.727 120.300 -0.114 0.000 2.641 45 Y HA 0.764 5.314 4.550 0.000 0.000 0.333 45 Y C -1.092 174.687 175.900 -0.202 0.000 1.174 45 Y CA -0.942 56.974 58.100 -0.306 0.000 1.057 45 Y CB 1.326 39.632 38.460 -0.256 0.000 1.322 45 Y HN 0.740 nan 8.280 nan 0.000 0.457 46 K N 2.694 122.987 120.400 -0.179 0.000 2.426 46 K HA 0.429 4.749 4.320 0.000 0.000 0.254 46 K C -1.502 175.076 176.600 -0.036 0.000 0.936 46 K CA -0.769 55.454 56.287 -0.106 0.000 0.801 46 K CB 1.134 33.613 32.500 -0.034 0.000 1.139 46 K HN 0.857 nan 8.250 nan 0.000 0.424 47 N N 3.588 122.311 118.700 0.038 0.000 2.520 47 N HA 0.176 4.916 4.740 0.000 0.000 0.273 47 N C -0.517 174.975 175.510 -0.031 0.000 1.155 47 N CA -0.092 52.990 53.050 0.053 0.000 0.967 47 N CB 0.533 39.084 38.487 0.106 0.000 1.092 47 N HN 0.448 nan 8.380 nan 0.000 0.457 48 I N 1.241 121.784 120.570 -0.046 0.000 2.330 48 I HA 0.242 4.412 4.170 0.000 0.000 0.289 48 I C 0.836 177.018 176.117 0.108 0.000 1.001 48 I CA -0.322 60.967 61.300 -0.019 0.000 1.193 48 I CB 0.541 38.495 38.000 -0.076 0.000 1.345 48 I HN 0.288 nan 8.210 nan 0.000 0.461 49 T N 4.396 119.073 114.554 0.206 0.000 2.924 49 T HA 0.371 4.721 4.350 0.000 0.000 0.291 49 T C 0.631 175.518 174.700 0.313 0.000 1.045 49 T CA -0.401 61.824 62.100 0.209 0.000 1.015 49 T CB 1.105 70.071 68.868 0.163 0.000 1.103 49 T HN 0.354 nan 8.240 nan 0.000 0.496 50 F N 3.268 123.256 119.950 0.064 0.000 2.293 50 F HA 0.159 4.686 4.527 0.000 0.000 0.300 50 F C 1.612 177.535 175.800 0.204 0.000 1.086 50 F CA 0.958 58.964 58.000 0.009 0.000 1.375 50 F CB -0.103 38.855 39.000 -0.070 0.000 1.045 50 F HN 0.587 nan 8.300 nan 0.000 0.516 51 N N 1.872 120.673 118.700 0.167 0.000 2.715 51 N HA -0.033 4.707 4.740 0.000 0.000 0.254 51 N C -1.165 174.398 175.510 0.089 0.000 1.306 51 N CA 0.273 53.379 53.050 0.092 0.000 0.956 51 N CB -0.640 37.925 38.487 0.130 0.000 1.296 51 N HN 0.390 nan 8.380 nan 0.000 0.512 52 E N -0.869 119.389 120.200 0.097 0.000 2.199 52 E HA 0.040 4.390 4.350 0.000 0.000 0.265 52 E C -0.144 176.440 176.600 -0.026 0.000 0.882 52 E CA -0.558 55.889 56.400 0.077 0.000 0.759 52 E CB 1.550 31.293 29.700 0.071 0.000 1.148 52 E HN 0.168 nan 8.360 nan 0.000 0.412 53 D N 2.028 122.418 120.400 -0.016 0.000 2.158 53 D HA -0.191 4.449 4.640 0.000 0.000 0.197 53 D C 1.666 177.887 176.300 -0.132 0.000 0.995 53 D CA 1.075 55.046 54.000 -0.048 0.000 0.846 53 D CB 0.170 40.969 40.800 -0.001 0.000 0.941 53 D HN 0.288 nan 8.370 nan 0.000 0.456 54 V N -0.523 119.243 119.914 -0.246 0.000 2.453 54 V HA -0.249 3.871 4.120 0.000 0.000 0.252 54 V C 1.887 177.782 176.094 -0.332 0.000 1.068 54 V CA 1.706 63.791 62.300 -0.358 0.000 1.070 54 V CB -0.651 30.849 31.823 -0.537 0.000 0.664 54 V HN 0.296 nan 8.190 nan 0.000 0.461 55 F N 0.149 120.018 119.950 -0.135 0.000 2.502 55 F HA -0.067 4.460 4.527 0.000 0.000 0.298 55 F C 2.326 178.056 175.800 -0.118 0.000 1.111 55 F CA 1.080 59.000 58.000 -0.132 0.000 1.445 55 F CB -0.375 38.487 39.000 -0.229 0.000 1.081 55 F HN 0.244 nan 8.300 nan 0.000 0.558 56 N N 0.314 119.027 118.700 0.023 0.000 2.205 56 N HA -0.132 4.608 4.740 0.000 0.000 0.186 56 N C 1.924 177.461 175.510 0.044 0.000 1.015 56 N CA 1.538 54.604 53.050 0.026 0.000 0.862 56 N CB -0.421 38.065 38.487 -0.001 0.000 0.986 56 N HN 0.351 nan 8.380 nan 0.000 0.429 57 G N -2.246 106.557 108.800 0.004 0.000 3.377 57 G HA2 -0.019 3.941 3.960 0.000 0.000 0.257 57 G HA3 -0.019 3.941 3.960 0.000 0.000 0.257 57 G C 0.028 174.873 174.900 -0.091 0.000 1.038 57 G CA -0.112 44.986 45.100 -0.004 0.000 0.809 57 G HN 0.299 nan 8.290 nan 0.000 0.526 58 H N -0.112 118.780 119.070 -0.297 0.000 2.439 58 H HA 0.466 5.022 4.556 0.000 0.000 0.228 58 H C -1.455 173.583 175.328 -0.484 0.000 1.423 58 H CA -0.404 55.129 56.048 -0.858 0.000 1.386 58 H CB -0.115 29.188 29.762 -0.765 0.000 1.641 58 H HN 0.041 nan 8.280 nan 0.000 0.508 59 F N 1.432 121.428 119.950 0.076 0.000 2.620 59 F HA 0.437 4.964 4.527 0.000 0.000 0.320 59 F C -2.069 173.778 175.800 0.078 0.000 1.069 59 F CA -2.621 55.386 58.000 0.011 0.000 0.953 59 F CB 0.985 39.928 39.000 -0.095 0.000 1.322 59 F HN 0.161 nan 8.300 nan 0.000 0.479 60 P HA -0.000 nan 4.420 nan 0.000 0.265 60 P C -0.361 177.039 177.300 0.168 0.000 1.193 60 P CA 0.448 63.659 63.100 0.185 0.000 0.765 60 P CB 0.465 32.247 31.700 0.137 0.000 0.823 61 N N 0.370 119.165 118.700 0.158 0.000 2.800 61 N HA -0.193 4.547 4.740 0.000 0.000 0.250 61 N C -0.022 175.548 175.510 0.100 0.000 1.078 61 N CA 1.242 54.356 53.050 0.106 0.000 0.804 61 N CB -1.249 37.279 38.487 0.068 0.000 1.135 61 N HN 0.666 nan 8.380 nan 0.000 0.565 62 K N -0.108 120.386 120.400 0.155 0.000 2.675 62 K HA 0.094 4.414 4.320 0.000 0.000 0.274 62 K C -2.997 173.735 176.600 0.220 0.000 1.444 62 K CA -0.650 55.724 56.287 0.146 0.000 0.925 62 K CB 1.152 33.723 32.500 0.119 0.000 1.401 62 K HN -0.195 nan 8.250 nan 0.000 0.504 63 P HA 0.145 nan 4.420 nan 0.000 0.266 63 P C -0.585 176.831 177.300 0.193 0.000 1.215 63 P CA 0.125 63.287 63.100 0.104 0.000 0.763 63 P CB 0.584 32.087 31.700 -0.329 0.000 0.806 64 I N 4.070 124.956 120.570 0.526 0.000 2.512 64 I HA 0.235 4.405 4.170 0.000 0.000 0.287 64 I C 0.008 176.540 176.117 0.693 0.000 1.069 64 I CA -1.096 60.529 61.300 0.542 0.000 1.056 64 I CB 1.768 40.029 38.000 0.434 0.000 1.229 64 I HN 0.168 nan 8.210 nan 0.000 0.429 65 F N 8.646 128.865 119.950 0.448 0.000 2.541 65 F HA 0.295 4.822 4.527 0.000 0.000 0.378 65 F C -1.933 173.826 175.800 -0.069 0.000 1.068 65 F CA -1.904 56.170 58.000 0.124 0.000 1.199 65 F CB 0.454 39.542 39.000 0.147 0.000 1.091 65 F HN 0.225 nan 8.300 nan 0.000 0.555 66 P HA 0.019 nan 4.420 nan 0.000 0.261 66 P C 0.731 177.717 177.300 -0.522 0.000 1.183 66 P CA 0.606 63.238 63.100 -0.781 0.000 0.761 66 P CB 0.731 31.806 31.700 -1.042 0.000 0.785 67 G N 3.277 111.770 108.800 -0.512 0.000 2.476 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 67 G C 1.404 176.182 174.900 -0.203 0.000 1.164 67 G CA 1.232 45.882 45.100 -0.750 0.000 0.768 67 G HN 0.489 nan 8.290 nan 0.000 0.560 68 V N -0.853 118.958 119.914 -0.172 0.000 2.568 68 V HA -0.047 4.073 4.120 0.000 0.000 0.253 68 V C 2.628 178.683 176.094 -0.065 0.000 1.072 68 V CA 1.668 63.955 62.300 -0.021 0.000 1.084 68 V CB -0.500 31.267 31.823 -0.094 0.000 0.676 68 V HN 0.347 nan 8.190 nan 0.000 0.469 69 L N -0.683 120.403 121.223 -0.228 0.000 2.240 69 L HA 0.081 4.421 4.340 0.000 0.000 0.211 69 L C 2.574 179.503 176.870 0.098 0.000 1.106 69 L CA 1.189 55.896 54.840 -0.222 0.000 0.793 69 L CB -0.326 41.308 42.059 -0.708 0.000 0.927 69 L HN 0.277 nan 8.230 nan 0.000 0.446 70 I N -0.839 119.856 120.570 0.209 0.000 2.315 70 I HA -0.233 3.937 4.170 0.000 0.000 0.248 70 I C 2.365 178.692 176.117 0.349 0.000 1.117 70 I CA 0.908 62.482 61.300 0.457 0.000 1.404 70 I CB -0.173 38.093 38.000 0.443 0.000 1.071 70 I HN 0.022 nan 8.210 nan 0.000 0.419 71 V N 0.623 120.701 119.914 0.274 0.000 2.379 71 V HA -0.238 3.882 4.120 0.000 0.000 0.245 71 V C 2.498 178.716 176.094 0.207 0.000 1.044 71 V CA 1.919 64.358 62.300 0.231 0.000 1.036 71 V CB -0.570 31.373 31.823 0.201 0.000 0.664 71 V HN 0.397 nan 8.190 nan 0.000 0.453 72 E N 1.339 121.645 120.200 0.177 0.000 2.085 72 E HA -0.163 4.187 4.350 0.000 0.000 0.194 72 E C 2.208 178.810 176.600 0.003 0.000 0.994 72 E CA 1.825 58.334 56.400 0.181 0.000 0.801 72 E CB -0.881 28.885 29.700 0.110 0.000 0.743 72 E HN 0.454 nan 8.360 nan 0.000 0.453 73 G N 0.158 108.940 108.800 -0.031 0.000 2.442 73 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 73 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 73 G C 1.631 175.976 174.900 -0.925 0.000 1.141 73 G CA 1.145 46.021 45.100 -0.372 0.000 0.763 73 G HN 0.282 nan 8.290 nan 0.000 0.554 74 M N 0.682 119.953 119.600 -0.548 0.000 2.175 74 M HA 0.046 4.526 4.480 0.000 0.000 0.264 74 M C 3.036 179.185 176.300 -0.251 0.000 1.063 74 M CA 1.258 56.328 55.300 -0.384 0.000 1.119 74 M CB -0.165 32.429 32.600 -0.009 0.000 1.377 74 M HN 0.312 nan 8.290 nan 0.000 0.415 75 A N 0.201 122.918 122.820 -0.172 0.000 1.877 75 A HA -0.213 4.107 4.320 0.000 0.000 0.216 75 A C 1.993 179.398 177.584 -0.298 0.000 1.186 75 A CA 1.573 53.455 52.037 -0.259 0.000 0.620 75 A CB -0.729 17.990 19.000 -0.469 0.000 0.822 75 A HN 0.559 nan 8.150 nan 0.000 0.443 76 Q N -0.318 119.282 119.800 -0.334 0.000 2.170 76 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 76 Q C 2.397 178.252 176.000 -0.241 0.000 0.976 76 Q CA 1.587 57.174 55.803 -0.359 0.000 0.858 76 Q CB -0.205 28.250 28.738 -0.472 0.000 0.907 76 Q HN 0.638 nan 8.270 nan 0.000 0.433 77 S N 0.305 115.839 115.700 -0.277 0.000 2.368 77 S HA -0.104 4.367 4.470 0.000 0.000 0.224 77 S C 1.956 176.516 174.600 -0.065 0.000 1.029 77 S CA 1.112 59.216 58.200 -0.160 0.000 0.988 77 S CB -0.474 62.617 63.200 -0.181 0.000 0.838 77 S HN 0.639 nan 8.310 nan 0.000 0.462 78 G N 1.043 109.783 108.800 -0.101 0.000 2.422 78 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 78 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 78 G C 1.406 176.228 174.900 -0.129 0.000 1.146 78 G CA 0.910 45.969 45.100 -0.068 0.000 0.769 78 G HN 0.558 nan 8.290 nan 0.000 0.547 79 G N 0.190 108.905 108.800 -0.143 0.000 2.422 79 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 79 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 79 G C 1.570 176.393 174.900 -0.129 0.000 1.140 79 G CA 0.712 45.718 45.100 -0.156 0.000 0.775 79 G HN 0.369 nan 8.290 nan 0.000 0.545 80 F N 0.565 120.396 119.950 -0.197 0.000 2.186 80 F HA 0.070 4.598 4.527 0.000 0.000 0.299 80 F C 2.235 177.926 175.800 -0.182 0.000 1.090 80 F CA 0.970 58.867 58.000 -0.173 0.000 1.307 80 F CB -0.017 38.872 39.000 -0.185 0.000 1.019 80 F HN 0.123 nan 8.300 nan 0.000 0.489 81 L N 0.809 122.003 121.223 -0.049 0.000 1.988 81 L HA -0.009 4.331 4.340 0.000 0.000 0.207 81 L C 2.532 179.124 176.870 -0.463 0.000 1.071 81 L CA 2.148 56.897 54.840 -0.151 0.000 0.744 81 L CB -1.525 40.491 42.059 -0.072 0.000 0.893 81 L HN 0.109 nan 8.230 nan 0.000 0.433 82 A N -0.695 121.658 122.820 -0.778 0.000 1.884 82 A HA -0.338 3.982 4.320 0.000 0.000 0.219 82 A C 2.332 179.336 177.584 -0.966 0.000 1.197 82 A CA 2.427 53.456 52.037 -1.680 0.000 0.637 82 A CB -1.431 16.520 19.000 -1.748 0.000 0.827 82 A HN 0.587 nan 8.150 nan 0.000 0.450 83 F N 1.622 121.201 119.950 -0.617 0.000 2.084 83 F HA -0.167 4.360 4.527 0.000 0.000 0.296 83 F C 2.828 178.470 175.800 -0.263 0.000 1.111 83 F CA 2.531 60.349 58.000 -0.303 0.000 1.224 83 F CB -0.641 38.225 39.000 -0.223 0.000 0.991 83 F HN 0.352 nan 8.300 nan 0.000 0.471 84 T N -2.732 111.702 114.554 -0.200 0.000 2.881 84 T HA -0.140 4.210 4.350 0.000 0.000 0.270 84 T C 2.129 176.714 174.700 -0.192 0.000 1.068 84 T CA 1.404 63.391 62.100 -0.188 0.000 1.131 84 T CB -0.790 67.898 68.868 -0.299 0.000 0.871 84 T HN 0.231 nan 8.240 nan 0.000 0.479 85 S N 1.502 117.044 115.700 -0.262 0.000 2.355 85 S HA 0.163 4.633 4.470 0.000 0.000 0.222 85 S C 1.903 176.377 174.600 -0.211 0.000 1.031 85 S CA 0.994 59.089 58.200 -0.175 0.000 0.993 85 S CB -0.379 62.744 63.200 -0.129 0.000 0.859 85 S HN 0.451 nan 8.310 nan 0.000 0.453 86 L N -1.186 119.787 121.223 -0.416 0.000 2.375 86 L HA 0.113 4.453 4.340 0.000 0.000 0.215 86 L C 1.393 177.767 176.870 -0.827 0.000 1.108 86 L CA 0.599 55.041 54.840 -0.664 0.000 0.830 86 L CB -0.094 41.338 42.059 -1.045 0.000 0.959 86 L HN 0.450 nan 8.230 nan 0.000 0.457 87 W N 0.023 121.042 121.300 -0.467 0.000 2.324 87 W HA 0.392 5.052 4.660 0.000 0.000 0.316 87 W C 1.035 177.399 176.519 -0.260 0.000 0.927 87 W CA 0.465 57.546 57.345 -0.440 0.000 1.438 87 W CB -0.116 28.879 29.460 -0.774 0.000 1.085 87 W HN 0.131 nan 8.180 nan 0.000 0.532 88 G N 2.049 110.838 108.800 -0.019 0.000 2.697 88 G HA2 -0.340 3.620 3.960 0.000 0.000 0.240 88 G HA3 -0.340 3.620 3.960 0.000 0.000 0.240 88 G C -0.824 174.194 174.900 0.197 0.000 1.346 88 G CA -0.432 44.726 45.100 0.096 0.000 0.887 88 G HN 0.071 nan 8.290 nan 0.000 0.569 89 F N 2.465 122.495 119.950 0.134 0.000 2.512 89 F HA 0.484 5.011 4.527 0.000 0.000 0.350 89 F C 0.349 176.262 175.800 0.187 0.000 1.212 89 F CA -0.078 58.025 58.000 0.171 0.000 1.099 89 F CB 0.384 39.534 39.000 0.251 0.000 1.238 89 F HN 0.365 nan 8.300 nan 0.000 0.600 90 D N 8.207 128.560 120.400 -0.077 0.000 2.346 90 D HA 0.266 4.906 4.640 0.000 0.000 0.255 90 D C -2.203 173.993 176.300 -0.173 0.000 1.276 90 D CA -1.825 52.135 54.000 -0.067 0.000 0.941 90 D CB 1.797 42.633 40.800 0.062 0.000 1.199 90 D HN 0.187 nan 8.370 nan 0.000 0.537 91 P HA -0.073 nan 4.420 nan 0.000 0.217 91 P C 1.310 178.487 177.300 -0.204 0.000 1.150 91 P CA 0.595 63.497 63.100 -0.331 0.000 0.832 91 P CB 0.667 32.193 31.700 -0.290 0.000 0.787 92 E N -0.408 119.706 120.200 -0.143 0.000 2.058 92 E HA -0.152 4.198 4.350 0.000 0.000 0.194 92 E C 2.024 178.534 176.600 -0.150 0.000 0.997 92 E CA 1.179 57.507 56.400 -0.120 0.000 0.801 92 E CB -0.621 29.026 29.700 -0.087 0.000 0.746 92 E HN 0.309 nan 8.360 nan 0.000 0.450 93 I N 0.624 121.094 120.570 -0.167 0.000 2.353 93 I HA -0.189 3.981 4.170 0.000 0.000 0.248 93 I C 2.491 178.484 176.117 -0.207 0.000 1.119 93 I CA 0.756 61.896 61.300 -0.266 0.000 1.417 93 I CB -0.280 37.396 38.000 -0.539 0.000 1.078 93 I HN -0.015 nan 8.210 nan 0.000 0.421 94 A N 1.244 123.978 122.820 -0.143 0.000 1.908 94 A HA -0.236 4.084 4.320 0.000 0.000 0.218 94 A C 2.244 179.626 177.584 -0.337 0.000 1.181 94 A CA 1.635 53.365 52.037 -0.511 0.000 0.627 94 A CB -0.506 17.872 19.000 -1.038 0.000 0.818 94 A HN 0.341 nan 8.150 nan 0.000 0.445 95 K N -0.270 119.981 120.400 -0.248 0.000 2.286 95 K HA -0.126 4.194 4.320 0.000 0.000 0.203 95 K C 1.520 178.034 176.600 -0.144 0.000 1.045 95 K CA 1.587 57.768 56.287 -0.176 0.000 0.935 95 K CB -0.477 31.941 32.500 -0.135 0.000 0.737 95 K HN 0.727 nan 8.250 nan 0.000 0.460 96 T N -1.346 113.118 114.554 -0.151 0.000 3.235 96 T HA 0.172 4.522 4.350 0.000 0.000 0.251 96 T C 0.117 174.755 174.700 -0.103 0.000 1.060 96 T CA -0.272 61.756 62.100 -0.120 0.000 0.949 96 T CB 0.009 68.800 68.868 -0.128 0.000 1.020 96 T HN 0.007 nan 8.240 nan 0.000 0.564 97 K N 0.716 121.051 120.400 -0.108 0.000 2.469 97 K HA 0.798 5.118 4.320 0.000 0.000 0.268 97 K C -0.937 175.622 176.600 -0.067 0.000 1.027 97 K CA -1.227 55.022 56.287 -0.063 0.000 0.893 97 K CB 2.256 34.749 32.500 -0.012 0.000 1.460 97 K HN 0.305 nan 8.250 nan 0.000 0.449 98 I N -2.776 117.778 120.570 -0.027 0.000 3.095 98 I HA 0.599 4.769 4.170 0.000 0.000 0.310 98 I C -0.928 175.211 176.117 0.036 0.000 1.196 98 I CA -1.332 59.949 61.300 -0.031 0.000 0.985 98 I CB 1.941 39.918 38.000 -0.038 0.000 1.250 98 I HN 0.171 nan 8.210 nan 0.000 0.446 99 V N 2.332 122.275 119.914 0.049 0.000 2.532 99 V HA 0.398 4.518 4.120 0.000 0.000 0.295 99 V C -1.161 175.031 176.094 0.164 0.000 1.041 99 V CA -0.520 61.838 62.300 0.098 0.000 0.926 99 V CB 1.395 33.276 31.823 0.098 0.000 0.992 99 V HN 0.670 nan 8.190 nan 0.000 0.457 100 Y N 3.382 123.688 120.300 0.010 0.000 2.338 100 Y HA 0.588 5.138 4.550 0.000 0.000 0.333 100 Y C -0.733 175.211 175.900 0.073 0.000 0.968 100 Y CA -1.307 56.825 58.100 0.053 0.000 1.123 100 Y CB 1.439 39.937 38.460 0.062 0.000 1.165 100 Y HN 0.559 nan 8.280 nan 0.000 0.452 101 F N 6.808 126.648 119.950 -0.183 0.000 2.504 101 F HA 0.184 4.711 4.527 0.000 0.000 0.369 101 F C 0.799 176.448 175.800 -0.251 0.000 1.082 101 F CA 0.491 58.398 58.000 -0.154 0.000 1.216 101 F CB 0.992 39.904 39.000 -0.146 0.000 1.108 101 F HN 0.686 nan 8.300 nan 0.000 0.554 102 M N 1.219 120.940 119.600 0.201 0.000 2.858 102 M HA 0.118 4.598 4.480 0.000 0.000 0.255 102 M C 0.232 176.597 176.300 0.107 0.000 1.336 102 M CA 0.574 55.945 55.300 0.118 0.000 1.220 102 M CB 0.421 33.120 32.600 0.165 0.000 1.252 102 M HN 0.593 nan 8.290 nan 0.000 0.538 103 T N -1.040 113.613 114.554 0.165 0.000 2.868 103 T HA 0.721 5.071 4.350 0.000 0.000 0.306 103 T C -0.935 173.840 174.700 0.125 0.000 1.224 103 T CA -0.836 61.322 62.100 0.096 0.000 1.012 103 T CB 2.251 71.162 68.868 0.071 0.000 1.221 103 T HN 0.093 nan 8.240 nan 0.000 0.499 104 I N 0.993 121.583 120.570 0.033 0.000 2.569 104 I HA 0.614 4.784 4.170 0.000 0.000 0.290 104 I C -1.289 174.830 176.117 0.002 0.000 1.088 104 I CA -0.623 60.691 61.300 0.023 0.000 1.047 104 I CB 2.353 40.301 38.000 -0.087 0.000 1.237 104 I HN 0.752 nan 8.210 nan 0.000 0.421 105 D N 3.661 124.068 120.400 0.012 0.000 2.602 105 D HA 0.376 5.016 4.640 0.000 0.000 0.236 105 D C -1.014 175.274 176.300 -0.019 0.000 1.209 105 D CA -0.520 53.476 54.000 -0.005 0.000 0.831 105 D CB 1.826 42.632 40.800 0.010 0.000 1.478 105 D HN 0.364 nan 8.370 nan 0.000 0.438 106 K N -0.443 119.937 120.400 -0.033 0.000 3.071 106 K HA -0.161 4.159 4.320 0.000 0.000 0.262 106 K C -0.427 176.124 176.600 -0.081 0.000 0.977 106 K CA 0.196 56.455 56.287 -0.046 0.000 0.721 106 K CB -1.384 31.104 32.500 -0.021 0.000 1.293 106 K HN 0.191 nan 8.250 nan 0.000 0.475 107 V N 0.057 119.887 119.914 -0.140 0.000 2.465 107 V HA 0.470 4.590 4.120 0.000 0.000 0.279 107 V C -0.086 175.778 176.094 -0.383 0.000 1.045 107 V CA -0.387 61.758 62.300 -0.259 0.000 0.938 107 V CB 1.529 33.159 31.823 -0.323 0.000 0.986 107 V HN 0.213 nan 8.190 nan 0.000 0.467 108 K N 6.040 126.215 120.400 -0.375 0.000 2.397 108 K HA 0.459 4.779 4.320 0.000 0.000 0.253 108 K C -1.627 174.804 176.600 -0.283 0.000 0.932 108 K CA -0.426 55.685 56.287 -0.292 0.000 0.795 108 K CB 1.689 34.128 32.500 -0.103 0.000 1.159 108 K HN 0.753 nan 8.250 nan 0.000 0.424 109 F N 4.348 124.335 119.950 0.060 0.000 2.308 109 F HA 0.403 4.930 4.527 0.000 0.000 0.370 109 F C 1.568 177.409 175.800 0.068 0.000 1.100 109 F CA -0.594 57.450 58.000 0.074 0.000 1.108 109 F CB 1.306 40.355 39.000 0.082 0.000 1.293 109 F HN 0.391 nan 8.300 nan 0.000 0.478 110 R N 2.380 123.017 120.500 0.228 0.000 2.128 110 R HA 0.326 4.666 4.340 0.000 0.000 0.211 110 R C -0.013 176.368 176.300 0.135 0.000 1.067 110 R CA 0.720 56.908 56.100 0.147 0.000 1.010 110 R CB 0.516 30.876 30.300 0.099 0.000 0.922 110 R HN 0.449 nan 8.270 nan 0.000 0.457 111 I N 2.710 123.369 120.570 0.148 0.000 2.499 111 I HA 0.285 4.455 4.170 0.000 0.000 0.288 111 I C -2.375 173.822 176.117 0.132 0.000 1.048 111 I CA -2.711 58.660 61.300 0.119 0.000 1.062 111 I CB 2.396 40.451 38.000 0.092 0.000 1.238 111 I HN -0.126 nan 8.210 nan 0.000 0.426 112 P HA 0.084 nan 4.420 nan 0.000 0.268 112 P C -0.679 176.704 177.300 0.138 0.000 1.205 112 P CA -0.062 63.116 63.100 0.130 0.000 0.771 112 P CB 1.223 32.995 31.700 0.120 0.000 0.858 113 V N 3.585 123.608 119.914 0.182 0.000 2.398 113 V HA 0.405 4.525 4.120 0.000 0.000 0.286 113 V C 0.931 177.164 176.094 0.231 0.000 1.026 113 V CA -0.122 62.289 62.300 0.185 0.000 0.868 113 V CB 1.190 33.140 31.823 0.211 0.000 0.982 113 V HN 0.835 nan 8.190 nan 0.000 0.443 114 T N 3.480 118.120 114.554 0.144 0.000 2.926 114 T HA 0.666 5.016 4.350 0.000 0.000 0.289 114 T C -3.038 171.691 174.700 0.048 0.000 1.054 114 T CA -2.709 59.454 62.100 0.104 0.000 1.015 114 T CB 2.130 71.024 68.868 0.044 0.000 1.167 114 T HN 0.326 nan 8.240 nan 0.000 0.526 115 P HA 0.323 nan 4.420 nan 0.000 0.265 115 P C 1.050 178.351 177.300 0.001 0.000 1.193 115 P CA 1.449 64.532 63.100 -0.028 0.000 0.765 115 P CB 0.257 31.906 31.700 -0.086 0.000 0.823 116 G N 1.645 110.457 108.800 0.020 0.000 2.213 116 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 116 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 116 G C -0.111 174.786 174.900 -0.005 0.000 0.992 116 G CA -0.381 44.723 45.100 0.006 0.000 0.632 116 G HN 0.494 nan 8.290 nan 0.000 0.511 117 D N 0.232 120.628 120.400 -0.006 0.000 2.255 117 D HA 0.496 5.136 4.640 0.000 0.000 0.249 117 D C 0.562 176.830 176.300 -0.053 0.000 1.078 117 D CA -0.218 53.766 54.000 -0.027 0.000 0.896 117 D CB 1.104 41.892 40.800 -0.018 0.000 1.194 117 D HN 0.359 nan 8.370 nan 0.000 0.429 118 R N 2.549 123.004 120.500 -0.074 0.000 2.247 118 R HA 0.256 4.596 4.340 0.000 0.000 0.329 118 R C -0.939 175.286 176.300 -0.125 0.000 1.014 118 R CA -0.792 55.247 56.100 -0.101 0.000 0.907 118 R CB 0.131 30.320 30.300 -0.185 0.000 1.146 118 R HN 0.188 nan 8.270 nan 0.000 0.499 119 L N 4.004 125.131 121.223 -0.160 0.000 2.342 119 L HA 0.217 4.557 4.340 0.000 0.000 0.285 119 L C -0.283 176.354 176.870 -0.388 0.000 1.095 119 L CA 0.509 55.198 54.840 -0.252 0.000 0.843 119 L CB 0.883 42.738 42.059 -0.339 0.000 1.201 119 L HN 0.599 nan 8.230 nan 0.000 0.445 120 E N 4.168 124.221 120.200 -0.245 0.000 2.174 120 E HA 0.219 4.569 4.350 0.000 0.000 0.282 120 E C -1.425 175.075 176.600 -0.166 0.000 0.992 120 E CA -0.532 55.744 56.400 -0.207 0.000 0.803 120 E CB 0.653 30.341 29.700 -0.020 0.000 1.090 120 E HN 0.556 nan 8.360 nan 0.000 0.396 121 Y N 3.006 123.299 120.300 -0.011 0.000 2.328 121 Y HA 0.254 4.804 4.550 0.000 0.000 0.337 121 Y C 0.103 175.917 175.900 -0.144 0.000 1.008 121 Y CA -0.832 57.269 58.100 0.001 0.000 1.129 121 Y CB 1.048 39.504 38.460 -0.007 0.000 1.185 121 Y HN 0.411 nan 8.280 nan 0.000 0.476 122 H N 5.473 124.667 119.070 0.206 0.000 2.762 122 H HA 0.423 4.979 4.556 0.000 0.000 0.310 122 H C -1.291 174.107 175.328 0.116 0.000 1.004 122 H CA -0.615 55.512 56.048 0.131 0.000 1.267 122 H CB 1.424 31.242 29.762 0.093 0.000 1.437 122 H HN 0.537 nan 8.280 nan 0.000 0.498 123 L N 2.832 124.159 121.223 0.173 0.000 2.370 123 L HA 0.326 4.666 4.340 0.000 0.000 0.266 123 L C -0.001 176.939 176.870 0.117 0.000 1.002 123 L CA -0.668 54.252 54.840 0.133 0.000 0.818 123 L CB 2.456 44.573 42.059 0.096 0.000 1.325 123 L HN 0.645 nan 8.230 nan 0.000 0.418 124 E N 0.794 121.059 120.200 0.108 0.000 2.317 124 E HA 0.610 4.960 4.350 0.000 0.000 0.270 124 E C -1.477 175.185 176.600 0.103 0.000 0.885 124 E CA -1.010 55.449 56.400 0.099 0.000 0.760 124 E CB 2.192 31.943 29.700 0.086 0.000 1.227 124 E HN 0.190 nan 8.360 nan 0.000 0.434 125 V N 4.496 124.474 119.914 0.107 0.000 2.397 125 V HA 0.001 4.121 4.120 0.000 0.000 0.262 125 V C 1.186 177.326 176.094 0.077 0.000 1.047 125 V CA 0.092 62.460 62.300 0.114 0.000 1.003 125 V CB -0.007 31.873 31.823 0.096 0.000 1.037 125 V HN 0.759 nan 8.190 nan 0.000 0.480 126 L N 3.467 124.734 121.223 0.072 0.000 2.131 126 L HA 0.175 4.516 4.340 0.000 0.000 0.206 126 L C 1.095 177.980 176.870 0.025 0.000 1.087 126 L CA 1.123 55.990 54.840 0.046 0.000 0.767 126 L CB -0.033 42.053 42.059 0.046 0.000 0.917 126 L HN 0.600 nan 8.230 nan 0.000 0.441 127 K N -0.347 120.063 120.400 0.017 0.000 2.589 127 K HA 0.258 4.578 4.320 0.000 0.000 0.265 127 K C -1.767 174.765 176.600 -0.113 0.000 0.935 127 K CA -0.659 55.602 56.287 -0.043 0.000 0.850 127 K CB 1.550 34.016 32.500 -0.058 0.000 1.372 127 K HN 0.098 nan 8.250 nan 0.000 0.420 128 H N 1.375 120.181 119.070 -0.441 0.000 3.029 128 H HA 0.428 4.984 4.556 0.000 0.000 0.358 128 H C -1.961 173.005 175.328 -0.602 0.000 1.129 128 H CA -0.927 54.637 56.048 -0.807 0.000 1.230 128 H CB 1.669 30.374 29.762 -1.762 0.000 1.827 128 H HN 0.668 nan 8.280 nan 0.000 0.530 129 K N 2.675 122.740 120.400 -0.559 0.000 2.652 129 K HA 0.509 4.829 4.320 0.000 0.000 0.249 129 K C 0.440 176.918 176.600 -0.203 0.000 0.986 129 K CA -0.386 55.669 56.287 -0.386 0.000 0.867 129 K CB 2.098 34.444 32.500 -0.258 0.000 1.201 129 K HN 0.942 nan 8.250 nan 0.000 0.450 130 G N 3.236 111.953 108.800 -0.138 0.000 2.565 130 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 130 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 130 G C 0.616 175.597 174.900 0.136 0.000 1.165 130 G CA 0.403 45.494 45.100 -0.015 0.000 0.977 130 G HN 0.522 nan 8.290 nan 0.000 0.546 131 M N 0.646 120.344 119.600 0.162 0.000 2.502 131 M HA 0.327 4.807 4.480 0.000 0.000 0.243 131 M C 0.952 177.490 176.300 0.396 0.000 1.130 131 M CA 0.480 55.952 55.300 0.286 0.000 1.055 131 M CB -0.242 32.479 32.600 0.203 0.000 1.457 131 M HN 0.305 nan 8.290 nan 0.000 0.488 132 I N 0.366 121.078 120.570 0.237 0.000 2.337 132 I HA 0.097 4.267 4.170 0.000 0.000 0.291 132 I C -1.005 175.179 176.117 0.111 0.000 1.046 132 I CA -0.230 61.185 61.300 0.192 0.000 1.324 132 I CB -0.295 37.738 38.000 0.055 0.000 1.409 132 I HN 0.171 nan 8.210 nan 0.000 0.494 133 W N 5.209 126.542 121.300 0.055 0.000 2.656 133 W HA 0.494 5.154 4.660 0.000 0.000 0.327 133 W C 0.100 176.645 176.519 0.044 0.000 1.041 133 W CA -0.599 56.780 57.345 0.058 0.000 1.229 133 W CB 1.152 30.627 29.460 0.024 0.000 1.397 133 W HN 0.383 nan 8.180 nan 0.000 0.479 134 Q N 3.422 123.331 119.800 0.182 0.000 2.363 134 Q HA 0.569 4.909 4.340 0.000 0.000 0.265 134 Q C -1.040 175.042 176.000 0.136 0.000 1.032 134 Q CA -0.502 55.379 55.803 0.131 0.000 0.746 134 Q CB 1.389 30.167 28.738 0.066 0.000 1.237 134 Q HN 0.509 nan 8.270 nan 0.000 0.475 135 V N 0.312 120.309 119.914 0.138 0.000 3.019 135 V HA 1.067 5.187 4.120 0.000 0.000 0.317 135 V C -0.150 176.003 176.094 0.097 0.000 1.094 135 V CA -0.348 62.025 62.300 0.122 0.000 1.000 135 V CB 1.798 33.694 31.823 0.122 0.000 1.060 135 V HN 0.718 nan 8.190 nan 0.000 0.443 136 G N -0.714 108.141 108.800 0.092 0.000 2.718 136 G HA2 0.888 4.848 3.960 0.000 0.000 0.295 136 G HA3 0.888 4.848 3.960 0.000 0.000 0.295 136 G C -0.460 174.495 174.900 0.092 0.000 1.421 136 G CA 0.036 45.186 45.100 0.083 0.000 0.902 136 G HN 1.728 nan 8.290 nan 0.000 0.501 137 G N -0.816 108.040 108.800 0.095 0.000 2.441 137 G HA2 0.786 4.746 3.960 0.000 0.000 0.225 137 G HA3 0.786 4.746 3.960 0.000 0.000 0.225 137 G C -0.413 174.558 174.900 0.118 0.000 1.200 137 G CA 1.033 46.202 45.100 0.114 0.000 0.947 137 G HN 1.797 nan 8.290 nan 0.000 0.484 138 T N -2.443 112.209 114.554 0.163 0.000 2.865 138 T HA 0.864 5.214 4.350 0.000 0.000 0.294 138 T C -0.547 174.305 174.700 0.255 0.000 1.119 138 T CA 0.157 62.353 62.100 0.160 0.000 1.007 138 T CB 1.701 70.618 68.868 0.081 0.000 1.225 138 T HN 2.126 nan 8.240 nan 0.000 0.515 139 A N 1.005 123.965 122.820 0.233 0.000 2.331 139 A HA 0.753 5.073 4.320 0.000 0.000 0.320 139 A C -0.591 177.096 177.584 0.171 0.000 1.138 139 A CA -0.796 51.393 52.037 0.253 0.000 0.790 139 A CB 1.078 20.244 19.000 0.277 0.000 1.206 139 A HN 0.794 nan 8.150 nan 0.000 0.470 140 Q N 0.736 120.628 119.800 0.153 0.000 2.372 140 Q HA 0.644 4.984 4.340 0.000 0.000 0.273 140 Q C -1.475 174.548 176.000 0.039 0.000 1.078 140 Q CA -0.913 54.945 55.803 0.092 0.000 0.806 140 Q CB 2.950 31.741 28.738 0.089 0.000 1.332 140 Q HN 0.451 nan 8.270 nan 0.000 0.435 141 V N 1.998 121.925 119.914 0.022 0.000 2.443 141 V HA 0.143 4.263 4.120 0.000 0.000 0.293 141 V C -0.344 175.746 176.094 -0.006 0.000 1.021 141 V CA -0.446 61.851 62.300 -0.004 0.000 0.848 141 V CB 1.512 33.338 31.823 0.005 0.000 0.998 141 V HN 0.948 nan 8.190 nan 0.000 0.424 142 D N 4.406 124.792 120.400 -0.023 0.000 2.689 142 D HA -0.181 4.459 4.640 0.000 0.000 0.237 142 D C 1.327 177.620 176.300 -0.013 0.000 1.148 142 D CA 2.067 56.053 54.000 -0.023 0.000 0.656 142 D CB -1.020 39.768 40.800 -0.019 0.000 1.050 142 D HN 1.499 nan 8.370 nan 0.000 0.426 143 G N -0.576 108.220 108.800 -0.008 0.000 2.245 143 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 143 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 143 G C 0.452 175.340 174.900 -0.019 0.000 0.985 143 G CA 0.834 45.925 45.100 -0.015 0.000 0.625 143 G HN 0.625 nan 8.290 nan 0.000 0.536 144 K N 0.226 120.624 120.400 -0.005 0.000 2.110 144 K HA 0.577 4.897 4.320 0.000 0.000 0.263 144 K C 0.167 176.775 176.600 0.013 0.000 0.975 144 K CA -0.774 55.514 56.287 0.003 0.000 0.895 144 K CB 2.450 34.958 32.500 0.014 0.000 1.060 144 K HN 0.012 nan 8.250 nan 0.000 0.448 145 V N 3.469 123.392 119.914 0.016 0.000 2.427 145 V HA -0.018 4.102 4.120 0.000 0.000 0.268 145 V C 1.171 177.306 176.094 0.068 0.000 1.046 145 V CA -0.102 62.220 62.300 0.035 0.000 0.970 145 V CB 0.876 32.714 31.823 0.024 0.000 1.001 145 V HN 0.755 nan 8.190 nan 0.000 0.476 146 V N 2.015 121.988 119.914 0.098 0.000 3.565 146 V HA 0.744 4.864 4.120 0.000 0.000 0.260 146 V C 0.630 176.839 176.094 0.192 0.000 1.231 146 V CA 0.781 63.161 62.300 0.134 0.000 1.100 146 V CB 0.105 32.009 31.823 0.135 0.000 0.807 146 V HN 0.943 nan 8.190 nan 0.000 0.454 147 A N -0.354 122.574 122.820 0.181 0.000 2.605 147 A HA 0.796 5.116 4.320 0.000 0.000 0.294 147 A C -1.128 176.529 177.584 0.122 0.000 1.062 147 A CA -0.646 51.508 52.037 0.197 0.000 0.682 147 A CB 1.527 20.734 19.000 0.345 0.000 1.278 147 A HN 0.405 nan 8.150 nan 0.000 0.410 148 E N -0.401 119.826 120.200 0.046 0.000 2.343 148 E HA 0.796 5.146 4.350 0.000 0.000 0.270 148 E C -0.544 176.050 176.600 -0.010 0.000 0.895 148 E CA -0.619 55.799 56.400 0.029 0.000 0.767 148 E CB 2.510 32.214 29.700 0.005 0.000 1.248 148 E HN 1.491 nan 8.360 nan 0.000 0.440 149 A N 1.847 124.682 122.820 0.026 0.000 2.583 149 A HA 0.525 4.845 4.320 0.000 0.000 0.292 149 A C -1.649 175.967 177.584 0.052 0.000 1.045 149 A CA -0.759 51.290 52.037 0.020 0.000 0.672 149 A CB 1.498 20.523 19.000 0.041 0.000 1.283 149 A HN 0.552 nan 8.150 nan 0.000 0.419 150 E N -0.341 119.891 120.200 0.052 0.000 2.272 150 E HA 0.628 4.978 4.350 0.000 0.000 0.269 150 E C -1.476 175.185 176.600 0.101 0.000 0.877 150 E CA -0.682 55.760 56.400 0.070 0.000 0.755 150 E CB 2.524 32.253 29.700 0.049 0.000 1.192 150 E HN 0.907 nan 8.360 nan 0.000 0.422 151 L N -0.370 120.930 121.223 0.128 0.000 2.540 151 L HA 0.658 4.998 4.340 0.000 0.000 0.256 151 L C -1.388 175.574 176.870 0.153 0.000 1.001 151 L CA -0.852 54.101 54.840 0.188 0.000 0.843 151 L CB 1.757 44.011 42.059 0.325 0.000 1.436 151 L HN 0.324 nan 8.230 nan 0.000 0.410 152 K N 1.440 121.944 120.400 0.173 0.000 2.463 152 K HA 0.918 5.238 4.320 0.000 0.000 0.255 152 K C -1.268 175.414 176.600 0.137 0.000 0.942 152 K CA -0.324 56.049 56.287 0.144 0.000 0.814 152 K CB 1.839 34.414 32.500 0.126 0.000 1.122 152 K HN 1.081 nan 8.250 nan 0.000 0.425 153 A N 4.087 126.970 122.820 0.105 0.000 2.346 153 A HA 0.792 5.112 4.320 0.000 0.000 0.313 153 A C -1.252 176.441 177.584 0.182 0.000 1.140 153 A CA -0.948 51.126 52.037 0.062 0.000 0.826 153 A CB 1.508 20.444 19.000 -0.106 0.000 1.332 153 A HN 0.802 nan 8.150 nan 0.000 0.457 154 M N 1.303 121.027 119.600 0.207 0.000 2.326 154 M HA 0.560 5.040 4.480 0.000 0.000 0.292 154 M C -1.951 174.469 176.300 0.200 0.000 1.081 154 M CA -0.428 55.014 55.300 0.236 0.000 0.919 154 M CB 1.216 33.967 32.600 0.250 0.000 1.634 154 M HN 0.618 nan 8.290 nan 0.000 0.451 155 I N 3.939 124.623 120.570 0.190 0.000 2.396 155 I HA 0.712 4.882 4.170 0.000 0.000 0.292 155 I C -0.031 176.178 176.117 0.153 0.000 0.999 155 I CA -0.378 61.027 61.300 0.175 0.000 1.310 155 I CB 1.517 39.657 38.000 0.233 0.000 1.404 155 I HN 0.837 nan 8.210 nan 0.000 0.496 156 A N 5.464 128.344 122.820 0.101 0.000 2.594 156 A HA 0.529 4.850 4.320 0.000 0.000 0.291 156 A C -0.913 176.682 177.584 0.019 0.000 1.105 156 A CA -0.758 51.304 52.037 0.042 0.000 0.694 156 A CB 1.222 20.191 19.000 -0.052 0.000 1.291 156 A HN 0.672 nan 8.150 nan 0.000 0.410 157 E N 0.208 120.407 120.200 -0.002 0.000 2.373 157 E HA 0.178 4.528 4.350 0.000 0.000 0.267 157 E C 0.095 176.672 176.600 -0.038 0.000 1.032 157 E CA -0.269 56.118 56.400 -0.022 0.000 0.889 157 E CB 0.842 30.529 29.700 -0.021 0.000 0.984 157 E HN 0.518 nan 8.360 nan 0.000 0.425 158 R N 2.168 122.642 120.500 -0.044 0.000 2.328 158 R HA -0.047 4.293 4.340 0.000 0.000 0.200 158 R C 0.338 176.613 176.300 -0.040 0.000 0.983 158 R CA 0.109 56.183 56.100 -0.045 0.000 1.062 158 R CB -0.663 29.607 30.300 -0.050 0.000 0.956 158 R HN 0.664 nan 8.270 nan 0.000 0.479 159 E N 0.000 120.177 120.200 -0.039 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 159 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440