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 3ed0_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 0.000 176.932 176.870 0.103 0.000 1.165 8 L CA 0.000 54.928 54.840 0.147 0.000 0.813 8 L CB 0.000 42.167 42.059 0.180 0.000 0.961 9 Q N 1.633 121.448 119.800 0.026 0.000 2.272 9 Q HA 0.424 4.764 4.340 0.000 0.000 0.192 9 Q C -0.212 175.749 176.000 -0.065 0.000 1.059 9 Q CA 0.112 55.821 55.803 -0.157 0.000 1.084 9 Q CB 0.990 29.454 28.738 -0.457 0.000 1.139 9 Q HN 0.600 nan 8.270 nan 0.000 0.593 10 S N -1.703 113.909 115.700 -0.148 0.000 2.549 10 S HA 0.089 4.559 4.470 0.000 0.000 0.225 10 S C -0.203 174.367 174.600 -0.050 0.000 1.039 10 S CA -0.178 58.035 58.200 0.021 0.000 0.942 10 S CB 0.485 63.696 63.200 0.019 0.000 0.881 10 S HN 0.513 nan 8.310 nan 0.000 0.503 11 Q N 0.519 120.107 119.800 -0.352 0.000 2.331 11 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 11 Q C -1.905 173.684 176.000 -0.685 0.000 1.006 11 Q CA -0.302 55.282 55.803 -0.365 0.000 0.818 11 Q CB 1.520 30.082 28.738 -0.292 0.000 1.276 11 Q HN 0.317 nan 8.270 nan 0.000 0.450 12 F N 1.857 121.606 119.950 -0.336 0.000 2.556 12 F HA 0.491 5.018 4.527 0.000 0.000 0.314 12 F C -0.491 175.176 175.800 -0.223 0.000 1.106 12 F CA -0.654 57.250 58.000 -0.160 0.000 0.911 12 F CB 1.103 40.044 39.000 -0.099 0.000 1.190 12 F HN 0.408 nan 8.300 nan 0.000 0.448 13 F N 1.924 122.161 119.950 0.478 0.000 2.461 13 F HA 0.380 4.907 4.527 0.000 0.000 0.332 13 F C 1.512 177.350 175.800 0.062 0.000 1.073 13 F CA -0.684 57.401 58.000 0.142 0.000 1.017 13 F CB 0.364 39.392 39.000 0.047 0.000 1.301 13 F HN 0.399 nan 8.300 nan 0.000 0.492 14 I N 1.565 122.236 120.570 0.167 0.000 2.236 14 I HA -0.286 3.884 4.170 0.000 0.000 0.249 14 I C 2.462 178.620 176.117 0.069 0.000 1.102 14 I CA 1.735 63.077 61.300 0.070 0.000 1.365 14 I CB -0.628 37.395 38.000 0.039 0.000 1.051 14 I HN 0.676 nan 8.210 nan 0.000 0.420 15 E N -0.665 119.538 120.200 0.006 0.000 2.268 15 E HA -0.264 4.086 4.350 0.000 0.000 0.195 15 E C 1.877 178.514 176.600 0.061 0.000 0.995 15 E CA 1.817 58.196 56.400 -0.035 0.000 0.836 15 E CB -0.894 28.721 29.700 -0.141 0.000 0.763 15 E HN 0.696 nan 8.360 nan 0.000 0.491 16 H N 0.713 119.956 119.070 0.288 0.000 2.384 16 H HA 0.190 4.746 4.556 0.000 0.000 0.300 16 H C 2.308 177.934 175.328 0.497 0.000 1.057 16 H CA 1.177 57.504 56.048 0.466 0.000 1.370 16 H CB 0.079 30.117 29.762 0.460 0.000 1.417 16 H HN 0.048 nan 8.280 nan 0.000 0.527 17 I N 0.275 121.087 120.570 0.403 0.000 2.286 17 I HA -0.231 3.939 4.170 0.000 0.000 0.248 17 I C 1.648 177.894 176.117 0.215 0.000 1.115 17 I CA 0.639 62.104 61.300 0.275 0.000 1.392 17 I CB -0.062 37.949 38.000 0.018 0.000 1.065 17 I HN 0.213 nan 8.210 nan 0.000 0.418 18 L N 0.364 121.683 121.223 0.159 0.000 2.131 18 L HA -0.215 4.125 4.340 0.000 0.000 0.210 18 L C 2.404 179.314 176.870 0.067 0.000 1.092 18 L CA 1.829 56.725 54.840 0.092 0.000 0.759 18 L CB -0.845 41.257 42.059 0.071 0.000 0.903 18 L HN 0.312 nan 8.230 nan 0.000 0.435 19 Q N -1.707 118.170 119.800 0.128 0.000 2.432 19 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 19 Q C 1.415 177.320 176.000 -0.158 0.000 0.945 19 Q CA 0.468 56.282 55.803 0.017 0.000 0.924 19 Q CB 0.450 29.259 28.738 0.118 0.000 1.016 19 Q HN 0.397 nan 8.270 nan 0.000 0.503 20 I N -0.455 120.058 120.570 -0.094 0.000 3.345 20 I HA 0.066 4.236 4.170 0.000 0.000 0.258 20 I C 0.863 176.767 176.117 -0.356 0.000 1.134 20 I CA 0.409 61.497 61.300 -0.353 0.000 1.457 20 I CB -0.405 37.413 38.000 -0.304 0.000 1.425 20 I HN 0.077 nan 8.210 nan 0.000 0.461 21 L N 3.605 124.778 121.223 -0.083 0.000 2.397 21 L HA 0.141 4.482 4.340 0.000 0.000 0.271 21 L C -1.179 175.677 176.870 -0.024 0.000 1.148 21 L CA -0.948 53.884 54.840 -0.013 0.000 0.825 21 L CB 0.445 42.575 42.059 0.118 0.000 1.117 21 L HN 0.026 nan 8.230 nan 0.000 0.456 22 P HA -0.019 nan 4.420 nan 0.000 0.240 22 P C -0.002 177.219 177.300 -0.131 0.000 1.190 22 P CA 0.316 63.326 63.100 -0.150 0.000 0.781 22 P CB 0.155 31.701 31.700 -0.256 0.000 0.931 23 H N 0.743 119.758 119.070 -0.091 0.000 2.928 23 H HA 0.267 4.824 4.556 0.000 0.000 0.338 23 H C 1.075 176.381 175.328 -0.036 0.000 1.047 23 H CA 0.642 56.651 56.048 -0.066 0.000 1.435 23 H CB 0.306 30.032 29.762 -0.060 0.000 1.428 23 H HN -0.076 nan 8.280 nan 0.000 0.590 24 R N 1.139 121.684 120.500 0.076 0.000 2.922 24 R HA 0.217 4.557 4.340 0.000 0.000 0.256 24 R C -0.808 175.551 176.300 0.099 0.000 1.138 24 R CA -1.322 54.826 56.100 0.081 0.000 0.995 24 R CB 0.856 31.187 30.300 0.051 0.000 1.226 24 R HN 0.653 nan 8.270 nan 0.000 0.481 25 Y N 3.529 123.833 120.300 0.006 0.000 2.712 25 Y HA 0.054 4.604 4.550 -0.000 0.000 0.333 25 Y C -1.158 174.738 175.900 -0.007 0.000 1.225 25 Y CA -0.402 57.699 58.100 0.001 0.000 1.499 25 Y CB 0.582 39.040 38.460 -0.004 0.000 1.288 25 Y HN 0.288 nan 8.280 nan 0.000 0.575 26 P HA 0.173 nan 4.420 nan 0.000 0.240 26 P C -0.583 176.492 177.300 -0.375 0.000 1.854 26 P CA 0.126 62.636 63.100 -0.984 0.000 1.081 26 P CB 0.325 31.284 31.700 -1.234 0.000 1.646 27 M N -0.137 119.367 119.600 -0.160 0.000 2.410 27 M HA 0.196 4.676 4.480 0.000 0.000 0.376 27 M C -0.122 176.197 176.300 0.032 0.000 1.051 27 M CA -0.507 54.765 55.300 -0.048 0.000 0.949 27 M CB 0.656 33.254 32.600 -0.004 0.000 1.577 27 M HN 0.024 nan 8.290 nan 0.000 0.560 28 L N 1.937 123.179 121.223 0.031 0.000 2.255 28 L HA 0.395 4.736 4.340 0.000 0.000 0.289 28 L C -0.180 176.693 176.870 0.006 0.000 1.046 28 L CA 0.444 55.299 54.840 0.024 0.000 0.816 28 L CB 0.225 42.323 42.059 0.064 0.000 1.197 28 L HN 0.263 nan 8.230 nan 0.000 0.427 29 L N 6.083 127.291 121.223 -0.026 0.000 3.289 29 L HA 0.370 4.710 4.340 0.000 0.000 0.291 29 L C -0.747 176.174 176.870 0.086 0.000 1.279 29 L CA -0.229 54.644 54.840 0.055 0.000 1.025 29 L CB 0.691 42.812 42.059 0.104 0.000 1.413 29 L HN 0.335 nan 8.230 nan 0.000 0.593 30 V N -1.091 118.822 119.914 -0.001 0.000 2.540 30 V HA 0.323 4.443 4.120 0.000 0.000 0.302 30 V C -0.036 175.997 176.094 -0.100 0.000 1.035 30 V CA -0.513 61.783 62.300 -0.007 0.000 0.873 30 V CB 2.273 34.036 31.823 -0.100 0.000 0.992 30 V HN 0.078 nan 8.190 nan 0.000 0.428 31 D N 2.450 122.732 120.400 -0.197 0.000 2.379 31 D HA 0.167 4.807 4.640 0.000 0.000 0.218 31 D C 0.786 176.879 176.300 -0.345 0.000 1.006 31 D CA 0.536 54.388 54.000 -0.247 0.000 0.893 31 D CB 1.045 41.687 40.800 -0.264 0.000 1.019 31 D HN 0.476 nan 8.370 nan 0.000 0.503 32 R N 0.162 120.327 120.500 -0.559 0.000 2.680 32 R HA 0.353 4.693 4.340 0.000 0.000 0.269 32 R C -1.834 174.202 176.300 -0.441 0.000 1.026 32 R CA -0.563 55.218 56.100 -0.531 0.000 0.889 32 R CB 1.740 31.639 30.300 -0.668 0.000 1.241 32 R HN -0.238 nan 8.270 nan 0.000 0.463 33 I N 3.344 123.711 120.570 -0.338 0.000 2.362 33 I HA 0.194 4.364 4.170 0.000 0.000 0.289 33 I C 1.329 177.370 176.117 -0.128 0.000 0.994 33 I CA -0.352 60.818 61.300 -0.217 0.000 1.158 33 I CB 1.346 39.223 38.000 -0.204 0.000 1.315 33 I HN 0.908 nan 8.210 nan 0.000 0.451 34 T N 1.149 115.674 114.554 -0.049 0.000 3.014 34 T HA 0.241 4.591 4.350 0.000 0.000 0.250 34 T C 0.468 175.165 174.700 -0.006 0.000 1.060 34 T CA 0.093 62.177 62.100 -0.026 0.000 1.040 34 T CB 0.801 69.686 68.868 0.028 0.000 0.971 34 T HN 0.618 nan 8.240 nan 0.000 0.497 35 E N -0.210 120.001 120.200 0.019 0.000 2.381 35 E HA 0.554 4.904 4.350 0.000 0.000 0.286 35 E C -2.369 174.280 176.600 0.081 0.000 0.960 35 E CA -0.776 55.651 56.400 0.045 0.000 0.793 35 E CB 2.398 32.117 29.700 0.032 0.000 1.225 35 E HN 0.307 nan 8.360 nan 0.000 0.420 36 L N 3.323 124.616 121.223 0.116 0.000 2.543 36 L HA 0.443 4.783 4.340 0.000 0.000 0.265 36 L C -1.848 175.094 176.870 0.120 0.000 0.945 36 L CA -0.185 54.739 54.840 0.140 0.000 0.869 36 L CB 1.825 44.025 42.059 0.236 0.000 1.294 36 L HN 0.555 nan 8.230 nan 0.000 0.405 37 Q N 4.019 123.877 119.800 0.096 0.000 2.327 37 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 37 Q C -0.348 175.697 176.000 0.074 0.000 1.022 37 Q CA -0.710 55.142 55.803 0.081 0.000 0.773 37 Q CB 2.311 31.092 28.738 0.073 0.000 1.251 37 Q HN 0.785 nan 8.270 nan 0.000 0.457 38 A N 2.759 125.617 122.820 0.064 0.000 2.546 38 A HA 0.068 4.388 4.320 0.000 0.000 0.243 38 A C 0.335 177.956 177.584 0.062 0.000 1.063 38 A CA 0.413 52.477 52.037 0.045 0.000 0.757 38 A CB -0.371 18.645 19.000 0.026 0.000 0.991 38 A HN 1.050 nan 8.150 nan 0.000 0.503 39 N N 0.430 119.180 118.700 0.083 0.000 2.732 39 N HA -0.284 4.456 4.740 0.000 0.000 0.250 39 N C 0.659 176.239 175.510 0.117 0.000 1.097 39 N CA 2.107 55.219 53.050 0.103 0.000 0.812 39 N CB -1.026 37.464 38.487 0.004 0.000 1.148 39 N HN 0.849 nan 8.380 nan 0.000 0.572 40 Q N -0.785 119.082 119.800 0.113 0.000 2.618 40 Q HA 0.219 4.559 4.340 0.000 0.000 0.209 40 Q C -0.056 176.011 176.000 0.111 0.000 0.797 40 Q CA 0.685 56.552 55.803 0.107 0.000 0.888 40 Q CB 0.560 29.349 28.738 0.084 0.000 1.244 40 Q HN 0.464 nan 8.270 nan 0.000 0.626 41 K N -0.502 119.957 120.400 0.099 0.000 2.578 41 K HA 0.683 5.003 4.320 0.000 0.000 0.287 41 K C -1.561 175.092 176.600 0.088 0.000 1.010 41 K CA -0.730 55.617 56.287 0.099 0.000 0.889 41 K CB 1.916 34.476 32.500 0.099 0.000 1.514 41 K HN 0.114 nan 8.250 nan 0.000 0.424 42 I N 0.667 121.287 120.570 0.082 0.000 2.841 42 I HA 0.522 4.692 4.170 0.000 0.000 0.298 42 I C -1.782 174.353 176.117 0.029 0.000 1.304 42 I CA -1.088 60.249 61.300 0.062 0.000 1.019 42 I CB 2.362 40.399 38.000 0.061 0.000 1.282 42 I HN 0.487 nan 8.210 nan 0.000 0.432 43 V N 6.596 126.502 119.914 -0.013 0.000 2.443 43 V HA 0.906 5.026 4.120 0.000 0.000 0.293 43 V C -0.129 175.927 176.094 -0.062 0.000 1.021 43 V CA -0.165 62.065 62.300 -0.118 0.000 0.848 43 V CB 1.073 32.798 31.823 -0.165 0.000 0.998 43 V HN 0.861 nan 8.190 nan 0.000 0.424 44 A N 4.672 127.480 122.820 -0.020 0.000 2.552 44 A HA 1.095 5.416 4.320 0.000 0.000 0.288 44 A C -1.496 176.146 177.584 0.097 0.000 1.193 44 A CA -0.633 51.418 52.037 0.024 0.000 0.713 44 A CB 2.277 21.277 19.000 0.000 0.000 1.305 44 A HN 1.508 nan 8.150 nan 0.000 0.424 45 Y N -1.494 118.744 120.300 -0.103 0.000 2.624 45 Y HA 0.769 5.319 4.550 0.000 0.000 0.334 45 Y C -1.095 174.692 175.900 -0.188 0.000 1.155 45 Y CA -0.984 56.948 58.100 -0.280 0.000 1.046 45 Y CB 1.374 39.688 38.460 -0.243 0.000 1.316 45 Y HN 0.716 nan 8.280 nan 0.000 0.457 46 K N 2.731 123.032 120.400 -0.164 0.000 2.471 46 K HA 0.413 4.733 4.320 0.000 0.000 0.252 46 K C -1.530 175.049 176.600 -0.035 0.000 0.938 46 K CA -0.755 55.465 56.287 -0.110 0.000 0.796 46 K CB 1.249 33.729 32.500 -0.033 0.000 1.161 46 K HN 0.883 nan 8.250 nan 0.000 0.425 47 N N 3.426 122.144 118.700 0.030 0.000 2.530 47 N HA 0.193 4.933 4.740 0.000 0.000 0.273 47 N C -0.432 175.042 175.510 -0.060 0.000 1.173 47 N CA -0.068 53.005 53.050 0.038 0.000 0.967 47 N CB 0.552 39.093 38.487 0.090 0.000 1.109 47 N HN 0.448 nan 8.380 nan 0.000 0.453 48 I N 1.074 121.598 120.570 -0.076 0.000 2.339 48 I HA 0.259 4.430 4.170 0.000 0.000 0.290 48 I C 0.798 176.948 176.117 0.054 0.000 0.994 48 I CA -0.315 60.939 61.300 -0.077 0.000 1.191 48 I CB 0.732 38.651 38.000 -0.135 0.000 1.343 48 I HN 0.287 nan 8.210 nan 0.000 0.458 49 T N 4.388 119.031 114.554 0.149 0.000 2.907 49 T HA 0.368 4.718 4.350 0.000 0.000 0.292 49 T C 0.572 175.419 174.700 0.244 0.000 1.043 49 T CA -0.395 61.802 62.100 0.162 0.000 1.003 49 T CB 1.100 70.047 68.868 0.132 0.000 1.084 49 T HN 0.357 nan 8.240 nan 0.000 0.483 50 F N 3.241 123.203 119.950 0.019 0.000 2.293 50 F HA 0.159 4.686 4.527 0.000 0.000 0.300 50 F C 1.598 177.502 175.800 0.172 0.000 1.086 50 F CA 0.961 58.942 58.000 -0.032 0.000 1.375 50 F CB -0.061 38.888 39.000 -0.085 0.000 1.045 50 F HN 0.577 nan 8.300 nan 0.000 0.516 51 N N 1.816 120.610 118.700 0.157 0.000 2.715 51 N HA -0.025 4.715 4.740 0.000 0.000 0.254 51 N C -1.186 174.379 175.510 0.091 0.000 1.306 51 N CA 0.234 53.341 53.050 0.095 0.000 0.956 51 N CB -0.578 37.985 38.487 0.127 0.000 1.296 51 N HN 0.384 nan 8.380 nan 0.000 0.512 52 E N -0.909 119.354 120.200 0.105 0.000 2.199 52 E HA 0.047 4.397 4.350 0.000 0.000 0.265 52 E C -0.124 176.468 176.600 -0.013 0.000 0.882 52 E CA -0.583 55.868 56.400 0.085 0.000 0.759 52 E CB 1.601 31.349 29.700 0.080 0.000 1.148 52 E HN 0.135 nan 8.360 nan 0.000 0.412 53 D N 2.018 122.412 120.400 -0.009 0.000 2.133 53 D HA -0.196 4.444 4.640 0.000 0.000 0.195 53 D C 1.692 177.919 176.300 -0.123 0.000 0.997 53 D CA 1.139 55.114 54.000 -0.041 0.000 0.840 53 D CB 0.124 40.925 40.800 0.002 0.000 0.947 53 D HN 0.297 nan 8.370 nan 0.000 0.452 54 V N -0.442 119.333 119.914 -0.233 0.000 2.439 54 V HA -0.272 3.849 4.120 0.000 0.000 0.253 54 V C 1.953 177.853 176.094 -0.323 0.000 1.074 54 V CA 1.788 63.882 62.300 -0.343 0.000 1.076 54 V CB -0.684 30.830 31.823 -0.516 0.000 0.664 54 V HN 0.301 nan 8.190 nan 0.000 0.461 55 F N 0.212 120.083 119.950 -0.132 0.000 2.451 55 F HA -0.073 4.454 4.527 0.000 0.000 0.299 55 F C 2.299 178.026 175.800 -0.121 0.000 1.101 55 F CA 1.108 59.025 58.000 -0.139 0.000 1.436 55 F CB -0.352 38.492 39.000 -0.261 0.000 1.074 55 F HN 0.263 nan 8.300 nan 0.000 0.553 56 N N 0.195 118.909 118.700 0.024 0.000 2.289 56 N HA -0.099 4.641 4.740 0.000 0.000 0.184 56 N C 1.929 177.467 175.510 0.046 0.000 1.016 56 N CA 1.409 54.478 53.050 0.031 0.000 0.872 56 N CB -0.346 38.144 38.487 0.006 0.000 0.973 56 N HN 0.327 nan 8.380 nan 0.000 0.433 57 G N -2.150 106.653 108.800 0.005 0.000 3.377 57 G HA2 -0.016 3.945 3.960 0.000 0.000 0.257 57 G HA3 -0.016 3.945 3.960 0.000 0.000 0.257 57 G C -0.018 174.826 174.900 -0.095 0.000 1.038 57 G CA -0.070 45.027 45.100 -0.005 0.000 0.809 57 G HN 0.281 nan 8.290 nan 0.000 0.526 58 H N -0.254 118.643 119.070 -0.287 0.000 2.562 58 H HA 0.433 4.990 4.556 0.000 0.000 0.230 58 H C -1.517 173.575 175.328 -0.394 0.000 1.415 58 H CA -0.455 55.091 56.048 -0.837 0.000 1.454 58 H CB -0.114 29.186 29.762 -0.769 0.000 1.716 58 H HN 0.052 nan 8.280 nan 0.000 0.538 59 F N 0.777 120.815 119.950 0.147 0.000 2.640 59 F HA 0.448 4.975 4.527 0.000 0.000 0.324 59 F C -2.091 173.766 175.800 0.095 0.000 1.077 59 F CA -2.646 55.377 58.000 0.038 0.000 0.965 59 F CB 0.788 39.742 39.000 -0.077 0.000 1.351 59 F HN 0.181 nan 8.300 nan 0.000 0.487 60 P HA 0.086 nan 4.420 nan 0.000 0.263 60 P C -0.381 177.023 177.300 0.174 0.000 1.195 60 P CA 0.676 63.892 63.100 0.193 0.000 0.762 60 P CB 0.182 31.967 31.700 0.142 0.000 0.799 61 N N 0.592 119.393 118.700 0.168 0.000 2.741 61 N HA -0.222 4.519 4.740 0.000 0.000 0.251 61 N C -0.040 175.541 175.510 0.118 0.000 1.112 61 N CA 1.145 54.267 53.050 0.119 0.000 0.750 61 N CB -1.049 37.482 38.487 0.073 0.000 1.119 61 N HN 0.423 nan 8.380 nan 0.000 0.561 62 K N -0.184 120.324 120.400 0.181 0.000 2.889 62 K HA 0.173 4.494 4.320 0.000 0.000 0.252 62 K C -2.904 173.853 176.600 0.262 0.000 1.308 62 K CA -0.822 55.572 56.287 0.179 0.000 0.952 62 K CB 0.887 33.478 32.500 0.153 0.000 1.341 62 K HN -0.149 nan 8.250 nan 0.000 0.548 63 P HA 0.172 nan 4.420 nan 0.000 0.270 63 P C -0.515 176.930 177.300 0.242 0.000 1.242 63 P CA -0.094 63.091 63.100 0.142 0.000 0.768 63 P CB 0.482 32.001 31.700 -0.301 0.000 0.820 64 I N 4.921 125.828 120.570 0.563 0.000 2.468 64 I HA 0.208 4.378 4.170 0.000 0.000 0.285 64 I C 0.061 176.559 176.117 0.634 0.000 1.039 64 I CA -1.074 60.554 61.300 0.548 0.000 1.074 64 I CB 1.043 39.336 38.000 0.489 0.000 1.228 64 I HN 0.216 nan 8.210 nan 0.000 0.436 65 F N 8.746 128.945 119.950 0.414 0.000 2.557 65 F HA 0.266 4.793 4.527 0.000 0.000 0.384 65 F C -1.743 173.965 175.800 -0.153 0.000 1.057 65 F CA -1.558 56.482 58.000 0.067 0.000 1.169 65 F CB 0.369 39.444 39.000 0.125 0.000 1.070 65 F HN 0.276 nan 8.300 nan 0.000 0.554 66 P HA 0.002 nan 4.420 nan 0.000 0.260 66 P C 0.731 177.652 177.300 -0.632 0.000 1.172 66 P CA 0.671 63.229 63.100 -0.903 0.000 0.760 66 P CB 0.664 31.718 31.700 -1.075 0.000 0.773 67 G N 3.084 111.530 108.800 -0.591 0.000 2.469 67 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 67 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 67 G C 1.356 176.073 174.900 -0.305 0.000 1.150 67 G CA 1.124 45.712 45.100 -0.853 0.000 0.763 67 G HN 0.491 nan 8.290 nan 0.000 0.561 68 V N -0.918 118.862 119.914 -0.223 0.000 2.594 68 V HA 0.001 4.121 4.120 0.000 0.000 0.253 68 V C 2.633 178.662 176.094 -0.108 0.000 1.069 68 V CA 1.411 63.674 62.300 -0.062 0.000 1.082 68 V CB -0.507 31.253 31.823 -0.104 0.000 0.680 68 V HN 0.336 nan 8.190 nan 0.000 0.469 69 L N -0.568 120.486 121.223 -0.283 0.000 2.217 69 L HA 0.029 4.369 4.340 0.000 0.000 0.211 69 L C 2.605 179.475 176.870 0.001 0.000 1.107 69 L CA 1.374 56.047 54.840 -0.279 0.000 0.783 69 L CB -0.389 41.228 42.059 -0.736 0.000 0.919 69 L HN 0.276 nan 8.230 nan 0.000 0.442 70 I N -0.807 119.817 120.570 0.091 0.000 2.226 70 I HA -0.250 3.921 4.170 0.000 0.000 0.245 70 I C 2.441 178.728 176.117 0.284 0.000 1.100 70 I CA 0.990 62.512 61.300 0.369 0.000 1.374 70 I CB -0.264 37.964 38.000 0.379 0.000 1.057 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 V N 0.753 120.805 119.914 0.230 0.000 2.343 71 V HA -0.272 3.848 4.120 0.000 0.000 0.247 71 V C 2.533 178.744 176.094 0.194 0.000 1.051 71 V CA 2.105 64.531 62.300 0.210 0.000 1.036 71 V CB -0.615 31.318 31.823 0.184 0.000 0.654 71 V HN 0.424 nan 8.190 nan 0.000 0.451 72 E N 1.160 121.454 120.200 0.156 0.000 2.058 72 E HA -0.164 4.186 4.350 0.000 0.000 0.194 72 E C 2.207 178.795 176.600 -0.020 0.000 0.997 72 E CA 1.829 58.331 56.400 0.169 0.000 0.801 72 E CB -0.899 28.855 29.700 0.089 0.000 0.746 72 E HN 0.463 nan 8.360 nan 0.000 0.450 73 G N 0.171 108.922 108.800 -0.082 0.000 2.418 73 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 73 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 73 G C 1.630 175.978 174.900 -0.919 0.000 1.158 73 G CA 1.169 46.011 45.100 -0.430 0.000 0.771 73 G HN 0.285 nan 8.290 nan 0.000 0.545 74 M N 0.718 119.950 119.600 -0.613 0.000 2.175 74 M HA 0.054 4.534 4.480 0.000 0.000 0.264 74 M C 3.032 179.188 176.300 -0.240 0.000 1.063 74 M CA 1.223 56.275 55.300 -0.412 0.000 1.119 74 M CB -0.177 32.395 32.600 -0.047 0.000 1.377 74 M HN 0.308 nan 8.290 nan 0.000 0.415 75 A N 0.258 122.984 122.820 -0.157 0.000 1.877 75 A HA -0.215 4.105 4.320 0.000 0.000 0.216 75 A C 2.011 179.431 177.584 -0.273 0.000 1.186 75 A CA 1.601 53.501 52.037 -0.227 0.000 0.620 75 A CB -0.717 18.072 19.000 -0.352 0.000 0.822 75 A HN 0.553 nan 8.150 nan 0.000 0.443 76 Q N -0.255 119.359 119.800 -0.311 0.000 2.124 76 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 76 Q C 2.436 178.306 176.000 -0.217 0.000 0.977 76 Q CA 1.668 57.269 55.803 -0.337 0.000 0.850 76 Q CB -0.205 28.254 28.738 -0.465 0.000 0.901 76 Q HN 0.659 nan 8.270 nan 0.000 0.429 77 S N 0.401 115.952 115.700 -0.249 0.000 2.368 77 S HA -0.124 4.346 4.470 0.000 0.000 0.225 77 S C 1.959 176.523 174.600 -0.061 0.000 1.030 77 S CA 1.119 59.231 58.200 -0.146 0.000 0.999 77 S CB -0.577 62.522 63.200 -0.168 0.000 0.844 77 S HN 0.635 nan 8.310 nan 0.000 0.459 78 G N 1.363 110.106 108.800 -0.096 0.000 2.421 78 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 78 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 78 G C 1.468 176.289 174.900 -0.131 0.000 1.171 78 G CA 0.926 45.984 45.100 -0.069 0.000 0.775 78 G HN 0.563 nan 8.290 nan 0.000 0.543 79 G N 0.162 108.876 108.800 -0.143 0.000 2.450 79 G HA2 -0.203 3.758 3.960 0.000 0.000 0.220 79 G HA3 -0.203 3.758 3.960 0.000 0.000 0.220 79 G C 1.614 176.433 174.900 -0.136 0.000 1.130 79 G CA 0.846 45.850 45.100 -0.161 0.000 0.760 79 G HN 0.380 nan 8.290 nan 0.000 0.557 80 F N 0.537 120.366 119.950 -0.201 0.000 2.186 80 F HA 0.065 4.592 4.527 0.000 0.000 0.299 80 F C 2.257 177.939 175.800 -0.195 0.000 1.090 80 F CA 1.087 58.982 58.000 -0.175 0.000 1.307 80 F CB -0.033 38.855 39.000 -0.186 0.000 1.019 80 F HN 0.127 nan 8.300 nan 0.000 0.489 81 L N 0.762 121.959 121.223 -0.042 0.000 2.027 81 L HA 0.019 4.359 4.340 0.000 0.000 0.206 81 L C 2.439 179.012 176.870 -0.495 0.000 1.074 81 L CA 2.075 56.821 54.840 -0.157 0.000 0.745 81 L CB -1.514 40.502 42.059 -0.072 0.000 0.898 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 A N -0.562 121.776 122.820 -0.802 0.000 1.859 82 A HA -0.307 4.013 4.320 0.000 0.000 0.217 82 A C 2.326 179.326 177.584 -0.973 0.000 1.198 82 A CA 2.224 53.219 52.037 -1.737 0.000 0.629 82 A CB -1.421 16.499 19.000 -1.800 0.000 0.830 82 A HN 0.565 nan 8.150 nan 0.000 0.446 83 F N 1.759 121.343 119.950 -0.611 0.000 2.075 83 F HA -0.208 4.319 4.527 0.001 0.000 0.297 83 F C 2.820 178.482 175.800 -0.230 0.000 1.113 83 F CA 2.681 60.521 58.000 -0.267 0.000 1.218 83 F CB -0.638 38.221 39.000 -0.236 0.000 0.984 83 F HN 0.354 nan 8.300 nan 0.000 0.472 84 T N -2.826 111.558 114.554 -0.284 0.000 2.929 84 T HA -0.137 4.213 4.350 0.000 0.000 0.271 84 T C 2.103 176.654 174.700 -0.249 0.000 1.085 84 T CA 1.391 63.324 62.100 -0.279 0.000 1.125 84 T CB -0.761 67.898 68.868 -0.349 0.000 0.874 84 T HN 0.247 nan 8.240 nan 0.000 0.494 85 S N 1.201 116.720 115.700 -0.300 0.000 2.368 85 S HA 0.099 4.569 4.470 0.000 0.000 0.224 85 S C 1.737 176.202 174.600 -0.225 0.000 1.029 85 S CA 0.703 58.784 58.200 -0.198 0.000 0.988 85 S CB -0.271 62.837 63.200 -0.153 0.000 0.838 85 S HN 0.267 nan 8.310 nan 0.000 0.462 86 L N -0.951 120.033 121.223 -0.399 0.000 2.307 86 L HA 0.208 4.549 4.340 0.000 0.000 0.211 86 L C 1.196 177.576 176.870 -0.816 0.000 1.099 86 L CA 1.023 55.475 54.840 -0.647 0.000 0.816 86 L CB -0.846 40.601 42.059 -1.020 0.000 0.952 86 L HN 0.489 nan 8.230 nan 0.000 0.455 87 W N -0.601 120.384 121.300 -0.524 0.000 2.534 87 W HA 0.483 5.143 4.660 0.001 0.000 0.339 87 W C 1.074 177.389 176.519 -0.341 0.000 0.961 87 W CA 0.467 57.512 57.345 -0.500 0.000 1.545 87 W CB -0.105 28.859 29.460 -0.827 0.000 1.104 87 W HN 0.164 nan 8.180 nan 0.000 0.538 88 G N 2.051 110.791 108.800 -0.100 0.000 2.692 88 G HA2 -0.347 3.613 3.960 0.000 0.000 0.248 88 G HA3 -0.347 3.613 3.960 0.000 0.000 0.248 88 G C -0.798 174.170 174.900 0.114 0.000 1.340 88 G CA -0.379 44.739 45.100 0.030 0.000 0.896 88 G HN 0.091 nan 8.290 nan 0.000 0.570 89 F N 2.505 122.507 119.950 0.087 0.000 2.541 89 F HA 0.466 4.993 4.527 0.000 0.000 0.347 89 F C 0.406 176.301 175.800 0.159 0.000 1.242 89 F CA -0.182 57.903 58.000 0.142 0.000 1.123 89 F CB 0.299 39.429 39.000 0.217 0.000 1.354 89 F HN 0.352 nan 8.300 nan 0.000 0.621 90 D N 7.932 128.267 120.400 -0.108 0.000 2.404 90 D HA 0.269 4.909 4.640 0.000 0.000 0.267 90 D C -2.146 174.050 176.300 -0.173 0.000 1.194 90 D CA -1.971 51.975 54.000 -0.090 0.000 0.910 90 D CB 1.727 42.543 40.800 0.027 0.000 1.090 90 D HN 0.194 nan 8.370 nan 0.000 0.511 91 P HA -0.092 nan 4.420 nan 0.000 0.218 91 P C 1.226 178.405 177.300 -0.201 0.000 1.149 91 P CA 0.730 63.639 63.100 -0.319 0.000 0.817 91 P CB 0.668 32.210 31.700 -0.263 0.000 0.785 92 E N -0.324 119.791 120.200 -0.142 0.000 2.023 92 E HA -0.169 4.181 4.350 0.000 0.000 0.196 92 E C 1.813 178.322 176.600 -0.152 0.000 1.003 92 E CA 1.156 57.486 56.400 -0.117 0.000 0.809 92 E CB -0.427 29.224 29.700 -0.081 0.000 0.755 92 E HN 0.183 nan 8.360 nan 0.000 0.449 93 I N 0.413 120.882 120.570 -0.168 0.000 2.761 93 I HA -0.123 4.047 4.170 0.000 0.000 0.261 93 I C 2.333 178.301 176.117 -0.248 0.000 1.198 93 I CA 0.421 61.558 61.300 -0.271 0.000 1.482 93 I CB -0.113 37.560 38.000 -0.544 0.000 1.100 93 I HN 0.125 nan 8.210 nan 0.000 0.445 94 A N 2.035 124.717 122.820 -0.230 0.000 1.972 94 A HA -0.208 4.112 4.320 0.000 0.000 0.219 94 A C 2.182 179.495 177.584 -0.452 0.000 1.169 94 A CA 1.561 53.203 52.037 -0.657 0.000 0.635 94 A CB -0.464 18.053 19.000 -0.805 0.000 0.810 94 A HN 0.541 nan 8.150 nan 0.000 0.446 95 K N -0.985 119.238 120.400 -0.294 0.000 2.487 95 K HA 0.027 4.347 4.320 0.000 0.000 0.192 95 K C 0.926 177.414 176.600 -0.187 0.000 1.027 95 K CA 1.192 57.346 56.287 -0.222 0.000 1.054 95 K CB -0.384 32.018 32.500 -0.164 0.000 0.824 95 K HN 0.187 nan 8.250 nan 0.000 0.510 96 T N 0.685 115.118 114.554 -0.201 0.000 3.223 96 T HA 0.140 4.490 4.350 0.000 0.000 0.259 96 T C -0.546 174.066 174.700 -0.147 0.000 1.015 96 T CA -0.474 61.533 62.100 -0.156 0.000 0.908 96 T CB 0.006 68.784 68.868 -0.151 0.000 1.054 96 T HN 0.076 nan 8.240 nan 0.000 0.567 97 K N 1.359 121.652 120.400 -0.178 0.000 2.509 97 K HA 0.605 4.925 4.320 0.000 0.000 0.266 97 K C -0.608 175.892 176.600 -0.167 0.000 0.987 97 K CA -0.822 55.383 56.287 -0.136 0.000 0.868 97 K CB 2.222 34.654 32.500 -0.114 0.000 1.421 97 K HN 0.390 nan 8.250 nan 0.000 0.444 98 I N -2.842 117.645 120.570 -0.139 0.000 3.264 98 I HA 0.686 4.856 4.170 0.000 0.000 0.315 98 I C -0.783 175.232 176.117 -0.170 0.000 1.154 98 I CA -1.310 59.855 61.300 -0.223 0.000 0.962 98 I CB 2.151 39.960 38.000 -0.317 0.000 1.265 98 I HN 0.149 nan 8.210 nan 0.000 0.463 99 V N 1.408 121.184 119.914 -0.230 0.000 2.715 99 V HA 0.501 4.621 4.120 0.000 0.000 0.310 99 V C -1.290 174.702 176.094 -0.171 0.000 1.054 99 V CA -0.556 61.678 62.300 -0.110 0.000 0.928 99 V CB 1.623 33.413 31.823 -0.055 0.000 1.007 99 V HN 0.638 nan 8.190 nan 0.000 0.437 100 Y N 1.719 122.021 120.300 0.003 0.000 2.391 100 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 100 Y C -0.362 175.575 175.900 0.063 0.000 0.965 100 Y CA -0.611 57.517 58.100 0.048 0.000 1.067 100 Y CB 2.069 40.564 38.460 0.059 0.000 1.199 100 Y HN 0.566 nan 8.280 nan 0.000 0.450 101 F N 4.221 124.312 119.950 0.235 0.000 2.456 101 F HA 0.155 4.683 4.527 0.000 0.000 0.358 101 F C 0.849 176.730 175.800 0.135 0.000 1.095 101 F CA 0.465 58.555 58.000 0.150 0.000 1.216 101 F CB 0.866 39.932 39.000 0.110 0.000 1.125 101 F HN 0.615 nan 8.300 nan 0.000 0.549 102 M N 1.203 121.016 119.600 0.355 0.000 2.858 102 M HA 0.114 4.594 4.480 0.000 0.000 0.255 102 M C 0.164 176.577 176.300 0.188 0.000 1.336 102 M CA 0.579 56.006 55.300 0.211 0.000 1.220 102 M CB 0.430 33.118 32.600 0.147 0.000 1.252 102 M HN 0.626 nan 8.290 nan 0.000 0.538 103 T N -1.172 113.523 114.554 0.235 0.000 2.821 103 T HA 0.722 5.073 4.350 0.000 0.000 0.306 103 T C -0.915 173.899 174.700 0.190 0.000 1.313 103 T CA -0.843 61.350 62.100 0.156 0.000 1.012 103 T CB 2.261 71.191 68.868 0.103 0.000 1.298 103 T HN 0.084 nan 8.240 nan 0.000 0.502 104 I N 0.728 121.350 120.570 0.086 0.000 2.607 104 I HA 0.615 4.785 4.170 0.000 0.000 0.290 104 I C -1.368 174.767 176.117 0.030 0.000 1.129 104 I CA -0.598 60.743 61.300 0.067 0.000 1.042 104 I CB 2.426 40.399 38.000 -0.045 0.000 1.242 104 I HN 0.775 nan 8.210 nan 0.000 0.421 105 D N 4.315 124.735 120.400 0.033 0.000 2.583 105 D HA 0.398 5.038 4.640 0.000 0.000 0.248 105 D C -0.957 175.339 176.300 -0.007 0.000 1.209 105 D CA -0.389 53.617 54.000 0.009 0.000 0.848 105 D CB 1.441 42.253 40.800 0.020 0.000 1.431 105 D HN 0.263 nan 8.370 nan 0.000 0.436 106 K N -0.232 120.154 120.400 -0.024 0.000 3.077 106 K HA -0.109 4.211 4.320 0.000 0.000 0.264 106 K C -0.914 175.642 176.600 -0.073 0.000 1.008 106 K CA 0.293 56.558 56.287 -0.037 0.000 0.740 106 K CB -2.291 30.202 32.500 -0.012 0.000 1.273 106 K HN 0.210 nan 8.250 nan 0.000 0.477 107 V N 0.931 120.767 119.914 -0.130 0.000 2.461 107 V HA 0.217 4.337 4.120 0.000 0.000 0.275 107 V C 0.726 176.591 176.094 -0.382 0.000 1.047 107 V CA -0.117 62.029 62.300 -0.257 0.000 0.955 107 V CB 1.195 32.824 31.823 -0.324 0.000 0.988 107 V HN 0.168 nan 8.190 nan 0.000 0.471 108 K N 4.808 124.978 120.400 -0.384 0.000 2.397 108 K HA 0.583 4.903 4.320 0.000 0.000 0.253 108 K C -1.375 175.054 176.600 -0.286 0.000 0.932 108 K CA -0.330 55.773 56.287 -0.306 0.000 0.795 108 K CB 2.255 34.693 32.500 -0.102 0.000 1.159 108 K HN 0.510 nan 8.250 nan 0.000 0.424 109 F N 2.942 122.929 119.950 0.061 0.000 2.325 109 F HA 0.360 4.887 4.527 0.000 0.000 0.369 109 F C 1.264 177.105 175.800 0.068 0.000 1.095 109 F CA -0.705 57.340 58.000 0.074 0.000 1.082 109 F CB 1.144 40.191 39.000 0.079 0.000 1.289 109 F HN 0.407 nan 8.300 nan 0.000 0.462 110 R N 2.328 122.966 120.500 0.231 0.000 2.128 110 R HA 0.326 4.666 4.340 0.000 0.000 0.211 110 R C -0.012 176.370 176.300 0.136 0.000 1.067 110 R CA 0.719 56.908 56.100 0.148 0.000 1.010 110 R CB 0.534 30.896 30.300 0.103 0.000 0.922 110 R HN 0.439 nan 8.270 nan 0.000 0.457 111 I N 2.695 123.353 120.570 0.147 0.000 2.499 111 I HA 0.291 4.461 4.170 0.000 0.000 0.288 111 I C -2.397 173.799 176.117 0.131 0.000 1.048 111 I CA -2.749 58.623 61.300 0.119 0.000 1.062 111 I CB 2.408 40.464 38.000 0.094 0.000 1.238 111 I HN -0.142 nan 8.210 nan 0.000 0.426 112 P HA 0.101 nan 4.420 nan 0.000 0.268 112 P C -0.620 176.763 177.300 0.139 0.000 1.205 112 P CA -0.080 63.098 63.100 0.131 0.000 0.771 112 P CB 1.204 32.980 31.700 0.127 0.000 0.858 113 V N 3.655 123.676 119.914 0.178 0.000 2.439 113 V HA 0.471 4.591 4.120 0.000 0.000 0.282 113 V C 0.909 177.138 176.094 0.226 0.000 1.039 113 V CA -0.003 62.408 62.300 0.186 0.000 0.913 113 V CB 1.257 33.219 31.823 0.231 0.000 0.983 113 V HN 0.863 nan 8.190 nan 0.000 0.460 114 T N 3.111 117.751 114.554 0.143 0.000 2.865 114 T HA 0.622 4.972 4.350 0.000 0.000 0.294 114 T C -3.127 171.593 174.700 0.034 0.000 1.119 114 T CA -2.593 59.570 62.100 0.105 0.000 1.007 114 T CB 2.095 70.995 68.868 0.053 0.000 1.225 114 T HN 0.324 nan 8.240 nan 0.000 0.515 115 P HA 0.288 nan 4.420 nan 0.000 0.261 115 P C 1.095 178.387 177.300 -0.013 0.000 1.173 115 P CA 1.697 64.765 63.100 -0.053 0.000 0.760 115 P CB 0.108 31.743 31.700 -0.108 0.000 0.783 116 G N 1.843 110.645 108.800 0.003 0.000 2.213 116 G HA2 -0.164 3.797 3.960 0.000 0.000 0.226 116 G HA3 -0.164 3.797 3.960 0.000 0.000 0.226 116 G C -0.106 174.786 174.900 -0.014 0.000 0.992 116 G CA -0.395 44.702 45.100 -0.004 0.000 0.632 116 G HN 0.491 nan 8.290 nan 0.000 0.511 117 D N 0.202 120.592 120.400 -0.017 0.000 2.264 117 D HA 0.494 5.134 4.640 0.000 0.000 0.249 117 D C 0.605 176.871 176.300 -0.057 0.000 1.070 117 D CA -0.228 53.753 54.000 -0.032 0.000 0.912 117 D CB 1.049 41.837 40.800 -0.020 0.000 1.193 117 D HN 0.362 nan 8.370 nan 0.000 0.427 118 R N 2.604 123.059 120.500 -0.075 0.000 2.280 118 R HA 0.247 4.587 4.340 0.000 0.000 0.326 118 R C -0.872 175.355 176.300 -0.121 0.000 1.080 118 R CA -0.786 55.254 56.100 -0.100 0.000 1.002 118 R CB 0.046 30.234 30.300 -0.186 0.000 1.136 118 R HN 0.200 nan 8.270 nan 0.000 0.509 119 L N 4.091 125.222 121.223 -0.155 0.000 2.407 119 L HA 0.176 4.516 4.340 0.000 0.000 0.282 119 L C -0.243 176.393 176.870 -0.391 0.000 1.110 119 L CA 0.587 55.280 54.840 -0.245 0.000 0.863 119 L CB 0.698 42.568 42.059 -0.316 0.000 1.207 119 L HN 0.597 nan 8.230 nan 0.000 0.454 120 E N 4.358 124.419 120.200 -0.232 0.000 2.200 120 E HA 0.204 4.554 4.350 0.000 0.000 0.283 120 E C -1.411 175.121 176.600 -0.113 0.000 1.015 120 E CA -0.539 55.754 56.400 -0.180 0.000 0.819 120 E CB 0.576 30.269 29.700 -0.013 0.000 1.081 120 E HN 0.575 nan 8.360 nan 0.000 0.397 121 Y N 3.220 123.534 120.300 0.023 0.000 2.326 121 Y HA 0.261 4.812 4.550 0.000 0.000 0.337 121 Y C 0.115 175.956 175.900 -0.098 0.000 1.023 121 Y CA -0.848 57.273 58.100 0.036 0.000 1.143 121 Y CB 1.085 39.554 38.460 0.016 0.000 1.183 121 Y HN 0.424 nan 8.280 nan 0.000 0.485 122 H N 5.578 124.777 119.070 0.215 0.000 2.762 122 H HA 0.451 5.007 4.556 0.000 0.000 0.310 122 H C -1.144 174.258 175.328 0.124 0.000 1.004 122 H CA -0.547 55.584 56.048 0.139 0.000 1.267 122 H CB 1.495 31.318 29.762 0.102 0.000 1.437 122 H HN 0.580 nan 8.280 nan 0.000 0.498 123 L N 2.986 124.319 121.223 0.183 0.000 2.401 123 L HA 0.345 4.686 4.340 0.000 0.000 0.266 123 L C -0.080 176.866 176.870 0.127 0.000 0.991 123 L CA -0.701 54.224 54.840 0.142 0.000 0.818 123 L CB 2.663 44.783 42.059 0.103 0.000 1.321 123 L HN 0.647 nan 8.230 nan 0.000 0.413 124 E N 1.339 121.613 120.200 0.122 0.000 2.312 124 E HA 0.598 4.948 4.350 0.000 0.000 0.267 124 E C -1.475 175.203 176.600 0.129 0.000 0.894 124 E CA -0.980 55.490 56.400 0.118 0.000 0.773 124 E CB 2.338 32.100 29.700 0.103 0.000 1.241 124 E HN 0.185 nan 8.360 nan 0.000 0.432 125 V N 3.738 123.739 119.914 0.146 0.000 2.455 125 V HA 0.032 4.152 4.120 0.000 0.000 0.273 125 V C 1.076 177.244 176.094 0.124 0.000 1.045 125 V CA -0.047 62.358 62.300 0.175 0.000 0.976 125 V CB 0.468 32.422 31.823 0.219 0.000 0.993 125 V HN 0.730 nan 8.190 nan 0.000 0.475 126 L N 3.565 124.852 121.223 0.106 0.000 2.202 126 L HA 0.275 4.615 4.340 0.000 0.000 0.205 126 L C 0.972 177.861 176.870 0.033 0.000 1.083 126 L CA 0.841 55.720 54.840 0.064 0.000 0.790 126 L CB 0.013 42.108 42.059 0.059 0.000 0.942 126 L HN 0.654 nan 8.230 nan 0.000 0.452 127 K N -0.424 119.992 120.400 0.027 0.000 2.625 127 K HA 0.359 4.679 4.320 0.000 0.000 0.284 127 K C -1.779 174.759 176.600 -0.104 0.000 0.984 127 K CA -0.684 55.567 56.287 -0.061 0.000 0.865 127 K CB 1.745 34.203 32.500 -0.071 0.000 1.468 127 K HN 0.152 nan 8.250 nan 0.000 0.407 128 H N 0.464 119.308 119.070 -0.376 0.000 3.151 128 H HA 0.404 4.960 4.556 0.000 0.000 0.333 128 H C -2.166 172.818 175.328 -0.575 0.000 1.093 128 H CA -0.978 54.644 56.048 -0.710 0.000 1.342 128 H CB 1.143 30.032 29.762 -1.456 0.000 1.983 128 H HN 0.633 nan 8.280 nan 0.000 0.503 129 K N 3.475 123.600 120.400 -0.458 0.000 2.588 129 K HA 0.555 4.875 4.320 0.000 0.000 0.250 129 K C 0.307 176.805 176.600 -0.171 0.000 0.972 129 K CA -0.588 55.512 56.287 -0.311 0.000 0.821 129 K CB 2.252 34.610 32.500 -0.236 0.000 1.249 129 K HN 1.308 nan 8.250 nan 0.000 0.442 130 G N 3.114 111.853 108.800 -0.102 0.000 2.556 130 G HA2 -0.326 3.634 3.960 0.000 0.000 0.283 130 G HA3 -0.326 3.634 3.960 0.000 0.000 0.283 130 G C 0.562 175.524 174.900 0.104 0.000 1.177 130 G CA 0.318 45.413 45.100 -0.007 0.000 0.978 130 G HN 0.547 nan 8.290 nan 0.000 0.554 131 M N 0.495 120.195 119.600 0.165 0.000 2.556 131 M HA 0.289 4.769 4.480 0.000 0.000 0.245 131 M C 1.043 177.578 176.300 0.392 0.000 1.128 131 M CA 0.545 56.037 55.300 0.320 0.000 1.069 131 M CB -0.384 32.372 32.600 0.260 0.000 1.469 131 M HN 0.322 nan 8.290 nan 0.000 0.494 132 I N 0.498 121.180 120.570 0.186 0.000 2.308 132 I HA 0.084 4.254 4.170 0.000 0.000 0.293 132 I C -0.938 175.200 176.117 0.034 0.000 1.078 132 I CA -0.346 61.039 61.300 0.142 0.000 1.292 132 I CB -0.679 37.344 38.000 0.038 0.000 1.423 132 I HN 0.162 nan 8.210 nan 0.000 0.493 133 W N 5.302 126.636 121.300 0.057 0.000 2.529 133 W HA 0.506 5.166 4.660 0.000 0.000 0.321 133 W C 0.306 176.854 176.519 0.048 0.000 1.047 133 W CA -0.572 56.810 57.345 0.062 0.000 1.216 133 W CB 1.055 30.529 29.460 0.024 0.000 1.357 133 W HN 0.394 nan 8.180 nan 0.000 0.489 134 Q N 3.474 123.391 119.800 0.195 0.000 2.357 134 Q HA 0.564 4.904 4.340 0.000 0.000 0.266 134 Q C -1.025 175.068 176.000 0.155 0.000 1.021 134 Q CA -0.524 55.364 55.803 0.143 0.000 0.784 134 Q CB 1.399 30.182 28.738 0.076 0.000 1.243 134 Q HN 0.516 nan 8.270 nan 0.000 0.465 135 V N 0.328 120.332 119.914 0.151 0.000 3.046 135 V HA 1.073 5.193 4.120 0.000 0.000 0.316 135 V C -0.239 175.921 176.094 0.110 0.000 1.104 135 V CA -0.311 62.070 62.300 0.136 0.000 1.006 135 V CB 1.828 33.731 31.823 0.133 0.000 1.058 135 V HN 0.738 nan 8.190 nan 0.000 0.440 136 G N -0.744 108.118 108.800 0.104 0.000 2.720 136 G HA2 0.890 4.850 3.960 0.000 0.000 0.295 136 G HA3 0.890 4.850 3.960 0.000 0.000 0.295 136 G C -0.457 174.504 174.900 0.102 0.000 1.437 136 G CA 0.092 45.249 45.100 0.095 0.000 0.886 136 G HN 1.768 nan 8.290 nan 0.000 0.509 137 G N -0.887 107.976 108.800 0.104 0.000 2.498 137 G HA2 0.788 4.748 3.960 0.000 0.000 0.181 137 G HA3 0.788 4.748 3.960 0.000 0.000 0.181 137 G C -0.378 174.598 174.900 0.126 0.000 1.169 137 G CA 1.129 46.301 45.100 0.121 0.000 0.992 137 G HN 1.835 nan 8.290 nan 0.000 0.490 138 T N -2.424 112.231 114.554 0.169 0.000 2.841 138 T HA 0.861 5.211 4.350 0.000 0.000 0.296 138 T C -0.641 174.218 174.700 0.264 0.000 1.166 138 T CA 0.140 62.340 62.100 0.167 0.000 1.007 138 T CB 1.713 70.632 68.868 0.085 0.000 1.253 138 T HN 2.131 nan 8.240 nan 0.000 0.511 139 A N 0.922 123.890 122.820 0.246 0.000 2.330 139 A HA 0.760 5.081 4.320 0.000 0.000 0.313 139 A C -0.611 177.083 177.584 0.183 0.000 1.124 139 A CA -0.759 51.444 52.037 0.278 0.000 0.774 139 A CB 1.191 20.379 19.000 0.314 0.000 1.198 139 A HN 0.791 nan 8.150 nan 0.000 0.465 140 Q N 0.468 120.366 119.800 0.163 0.000 2.413 140 Q HA 0.701 5.041 4.340 0.000 0.000 0.276 140 Q C -1.442 174.586 176.000 0.047 0.000 1.099 140 Q CA -0.926 54.934 55.803 0.095 0.000 0.814 140 Q CB 3.041 31.825 28.738 0.076 0.000 1.379 140 Q HN 0.481 nan 8.270 nan 0.000 0.436 141 V N 1.929 121.859 119.914 0.027 0.000 2.525 141 V HA 0.163 4.283 4.120 0.000 0.000 0.299 141 V C -0.556 175.536 176.094 -0.003 0.000 1.034 141 V CA -0.528 61.772 62.300 -0.000 0.000 0.863 141 V CB 1.660 33.489 31.823 0.009 0.000 0.999 141 V HN 0.936 nan 8.190 nan 0.000 0.423 142 D N 4.388 124.776 120.400 -0.020 0.000 2.697 142 D HA -0.180 4.460 4.640 0.000 0.000 0.238 142 D C 1.326 177.620 176.300 -0.009 0.000 1.152 142 D CA 1.967 55.955 54.000 -0.020 0.000 0.666 142 D CB -1.018 39.772 40.800 -0.016 0.000 1.037 142 D HN 1.602 nan 8.370 nan 0.000 0.423 143 G N -0.034 108.763 108.800 -0.004 0.000 2.196 143 G HA2 -0.375 3.585 3.960 0.000 0.000 0.268 143 G HA3 -0.375 3.585 3.960 0.000 0.000 0.268 143 G C 0.406 175.296 174.900 -0.017 0.000 0.975 143 G CA 1.022 46.116 45.100 -0.011 0.000 0.648 143 G HN 0.629 nan 8.290 nan 0.000 0.538 144 K N -0.073 120.326 120.400 -0.002 0.000 2.164 144 K HA 0.563 4.883 4.320 0.000 0.000 0.258 144 K C 0.216 176.826 176.600 0.017 0.000 0.951 144 K CA -0.921 55.369 56.287 0.005 0.000 0.844 144 K CB 2.533 35.042 32.500 0.016 0.000 1.099 144 K HN -0.011 nan 8.250 nan 0.000 0.435 145 V N 3.612 123.537 119.914 0.018 0.000 2.415 145 V HA -0.027 4.094 4.120 0.000 0.000 0.267 145 V C 1.017 177.154 176.094 0.072 0.000 1.042 145 V CA 0.086 62.409 62.300 0.039 0.000 1.000 145 V CB 0.938 32.777 31.823 0.028 0.000 1.015 145 V HN 0.667 nan 8.190 nan 0.000 0.478 146 V N 4.176 124.151 119.914 0.102 0.000 3.125 146 V HA 0.453 4.573 4.120 0.000 0.000 0.249 146 V C 0.815 177.028 176.094 0.197 0.000 1.113 146 V CA 1.361 63.743 62.300 0.138 0.000 1.106 146 V CB 0.517 32.422 31.823 0.137 0.000 0.768 146 V HN 0.970 nan 8.190 nan 0.000 0.468 147 A N -0.515 122.420 122.820 0.192 0.000 2.608 147 A HA 0.739 5.059 4.320 0.000 0.000 0.292 147 A C -1.283 176.385 177.584 0.140 0.000 1.066 147 A CA -0.623 51.545 52.037 0.218 0.000 0.676 147 A CB 1.371 20.597 19.000 0.377 0.000 1.277 147 A HN 0.218 nan 8.150 nan 0.000 0.413 148 E N -0.459 119.780 120.200 0.065 0.000 2.317 148 E HA 0.752 5.102 4.350 0.000 0.000 0.270 148 E C -0.578 176.025 176.600 0.006 0.000 0.885 148 E CA -0.665 55.760 56.400 0.042 0.000 0.760 148 E CB 2.473 32.180 29.700 0.012 0.000 1.227 148 E HN 1.391 nan 8.360 nan 0.000 0.434 149 A N 2.181 125.026 122.820 0.043 0.000 2.597 149 A HA 0.561 4.881 4.320 0.000 0.000 0.292 149 A C -1.559 176.065 177.584 0.067 0.000 1.057 149 A CA -0.708 51.352 52.037 0.038 0.000 0.674 149 A CB 1.722 20.764 19.000 0.070 0.000 1.278 149 A HN 0.562 nan 8.150 nan 0.000 0.416 150 E N -0.241 119.999 120.200 0.068 0.000 2.272 150 E HA 0.616 4.966 4.350 0.000 0.000 0.269 150 E C -1.612 175.060 176.600 0.121 0.000 0.877 150 E CA -0.631 55.820 56.400 0.084 0.000 0.755 150 E CB 2.377 32.113 29.700 0.060 0.000 1.192 150 E HN 0.826 nan 8.360 nan 0.000 0.422 151 L N 0.030 121.342 121.223 0.149 0.000 2.540 151 L HA 0.663 5.003 4.340 0.000 0.000 0.256 151 L C -1.364 175.607 176.870 0.169 0.000 1.001 151 L CA -0.892 54.078 54.840 0.218 0.000 0.843 151 L CB 1.767 44.051 42.059 0.374 0.000 1.436 151 L HN 0.297 nan 8.230 nan 0.000 0.410 152 K N 1.388 121.902 120.400 0.189 0.000 2.397 152 K HA 0.943 5.263 4.320 0.000 0.000 0.253 152 K C -1.361 175.316 176.600 0.128 0.000 0.932 152 K CA -0.319 56.055 56.287 0.145 0.000 0.795 152 K CB 2.015 34.591 32.500 0.127 0.000 1.159 152 K HN 1.091 nan 8.250 nan 0.000 0.424 153 A N 3.922 126.801 122.820 0.099 0.000 2.485 153 A HA 0.766 5.086 4.320 0.000 0.000 0.292 153 A C -1.466 176.213 177.584 0.158 0.000 1.147 153 A CA -0.968 51.103 52.037 0.057 0.000 0.750 153 A CB 1.723 20.658 19.000 -0.108 0.000 1.331 153 A HN 0.798 nan 8.150 nan 0.000 0.419 154 M N 1.287 120.986 119.600 0.166 0.000 2.393 154 M HA 0.602 5.082 4.480 0.000 0.000 0.299 154 M C -2.015 174.410 176.300 0.208 0.000 1.103 154 M CA -0.533 54.893 55.300 0.210 0.000 0.910 154 M CB 1.298 34.010 32.600 0.186 0.000 1.659 154 M HN 0.603 nan 8.290 nan 0.000 0.445 155 I N 4.060 124.768 120.570 0.229 0.000 2.315 155 I HA 0.585 4.756 4.170 0.000 0.000 0.291 155 I C -0.123 176.126 176.117 0.221 0.000 1.006 155 I CA -0.466 60.960 61.300 0.210 0.000 1.265 155 I CB 1.388 39.555 38.000 0.279 0.000 1.387 155 I HN 0.803 nan 8.210 nan 0.000 0.475 156 A N 5.971 128.901 122.820 0.184 0.000 2.413 156 A HA 0.559 4.879 4.320 0.000 0.000 0.307 156 A C -0.469 177.179 177.584 0.107 0.000 1.087 156 A CA -0.721 51.423 52.037 0.178 0.000 0.750 156 A CB 1.255 20.413 19.000 0.264 0.000 1.296 156 A HN 0.585 nan 8.150 nan 0.000 0.423 157 E N 0.987 121.241 120.200 0.091 0.000 2.417 157 E HA 0.038 4.388 4.350 0.000 0.000 0.261 157 E C 0.820 177.437 176.600 0.028 0.000 1.000 157 E CA 0.026 56.450 56.400 0.040 0.000 0.919 157 E CB 0.659 30.384 29.700 0.041 0.000 0.955 157 E HN 0.636 nan 8.360 nan 0.000 0.455 158 R N 2.290 122.780 120.500 -0.017 0.000 2.211 158 R HA -0.154 4.187 4.340 0.000 0.000 0.240 158 R C 0.167 176.466 176.300 -0.002 0.000 1.144 158 R CA 0.919 57.002 56.100 -0.028 0.000 0.992 158 R CB 0.023 30.285 30.300 -0.063 0.000 0.869 158 R HN 0.714 nan 8.270 nan 0.000 0.462 159 E N 0.000 120.202 120.200 0.004 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.406 56.400 0.010 0.000 0.976 159 E CB 0.000 29.716 29.700 0.027 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440