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 3dp2_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 0.104 0.000 1.165 8 L CA 0.000 54.934 54.840 0.157 0.000 0.813 8 L CB 0.000 42.162 42.059 0.172 0.000 0.961 9 Q N 1.729 121.547 119.800 0.030 0.000 2.226 9 Q HA 0.447 4.787 4.340 0.001 0.000 0.171 9 Q C -0.161 175.764 176.000 -0.126 0.000 1.077 9 Q CA 0.180 55.880 55.803 -0.172 0.000 1.135 9 Q CB 0.762 29.225 28.738 -0.459 0.000 1.413 9 Q HN 0.580 nan 8.270 nan 0.000 0.589 10 S N -1.972 113.573 115.700 -0.258 0.000 2.649 10 S HA 0.094 4.565 4.470 0.001 0.000 0.246 10 S C -0.350 174.140 174.600 -0.184 0.000 1.057 10 S CA -0.216 57.936 58.200 -0.082 0.000 1.051 10 S CB 0.603 63.788 63.200 -0.024 0.000 1.018 10 S HN 0.487 nan 8.310 nan 0.000 0.569 11 Q N 0.829 120.344 119.800 -0.474 0.000 2.333 11 Q HA 0.478 4.818 4.340 0.001 0.000 0.268 11 Q C -1.953 173.611 176.000 -0.726 0.000 1.007 11 Q CA -0.160 55.386 55.803 -0.429 0.000 0.810 11 Q CB 1.368 29.946 28.738 -0.266 0.000 1.264 11 Q HN 0.376 nan 8.270 nan 0.000 0.452 12 F N 2.574 122.325 119.950 -0.331 0.000 2.529 12 F HA 0.484 5.011 4.527 0.000 0.000 0.320 12 F C -0.271 175.393 175.800 -0.227 0.000 1.118 12 F CA -0.643 57.232 58.000 -0.209 0.000 0.915 12 F CB 1.144 40.074 39.000 -0.117 0.000 1.161 12 F HN 0.370 nan 8.300 nan 0.000 0.445 13 F N 2.010 122.253 119.950 0.487 0.000 2.403 13 F HA 0.360 4.887 4.527 0.000 0.000 0.326 13 F C 1.516 177.394 175.800 0.130 0.000 1.099 13 F CA -0.669 57.452 58.000 0.202 0.000 1.036 13 F CB 0.317 39.394 39.000 0.128 0.000 1.336 13 F HN 0.391 nan 8.300 nan 0.000 0.497 14 I N 1.319 122.008 120.570 0.199 0.000 2.236 14 I HA -0.287 3.883 4.170 0.001 0.000 0.249 14 I C 2.375 178.545 176.117 0.089 0.000 1.102 14 I CA 1.763 63.117 61.300 0.090 0.000 1.365 14 I CB -0.764 37.269 38.000 0.055 0.000 1.051 14 I HN 0.710 nan 8.210 nan 0.000 0.420 15 E N -1.008 119.215 120.200 0.038 0.000 2.153 15 E HA -0.287 4.064 4.350 0.001 0.000 0.194 15 E C 1.898 178.512 176.600 0.023 0.000 0.988 15 E CA 1.908 58.279 56.400 -0.048 0.000 0.811 15 E CB -0.777 28.812 29.700 -0.185 0.000 0.746 15 E HN 0.665 nan 8.360 nan 0.000 0.466 16 H N 0.811 120.069 119.070 0.313 0.000 2.372 16 H HA 0.124 4.681 4.556 0.001 0.000 0.301 16 H C 2.183 177.803 175.328 0.486 0.000 1.065 16 H CA 1.290 57.644 56.048 0.510 0.000 1.364 16 H CB 0.011 30.095 29.762 0.536 0.000 1.406 16 H HN 0.080 nan 8.280 nan 0.000 0.521 17 I N 0.163 120.971 120.570 0.398 0.000 2.286 17 I HA -0.223 3.948 4.170 0.001 0.000 0.248 17 I C 1.631 177.861 176.117 0.188 0.000 1.115 17 I CA 0.676 62.134 61.300 0.264 0.000 1.392 17 I CB -0.060 37.947 38.000 0.013 0.000 1.065 17 I HN 0.203 nan 8.210 nan 0.000 0.418 18 L N 0.281 121.587 121.223 0.138 0.000 2.191 18 L HA -0.196 4.144 4.340 0.001 0.000 0.212 18 L C 2.360 179.254 176.870 0.041 0.000 1.103 18 L CA 1.819 56.703 54.840 0.073 0.000 0.769 18 L CB -0.697 41.396 42.059 0.057 0.000 0.908 18 L HN 0.300 nan 8.230 nan 0.000 0.438 19 Q N -1.794 118.055 119.800 0.080 0.000 2.424 19 Q HA 0.012 4.353 4.340 0.001 0.000 0.204 19 Q C 1.503 177.386 176.000 -0.195 0.000 0.933 19 Q CA 0.430 56.213 55.803 -0.034 0.000 0.929 19 Q CB 0.503 29.256 28.738 0.024 0.000 1.037 19 Q HN 0.383 nan 8.270 nan 0.000 0.511 20 I N -0.124 120.366 120.570 -0.133 0.000 2.900 20 I HA 0.057 4.227 4.170 0.001 0.000 0.251 20 I C 0.946 176.838 176.117 -0.375 0.000 1.102 20 I CA 0.501 61.573 61.300 -0.379 0.000 1.457 20 I CB -0.411 37.405 38.000 -0.307 0.000 1.285 20 I HN 0.095 nan 8.210 nan 0.000 0.459 21 L N 3.486 124.649 121.223 -0.099 0.000 2.397 21 L HA 0.144 4.485 4.340 0.001 0.000 0.271 21 L C -1.199 175.664 176.870 -0.013 0.000 1.148 21 L CA -1.014 53.816 54.840 -0.017 0.000 0.825 21 L CB 0.496 42.612 42.059 0.095 0.000 1.117 21 L HN 0.023 nan 8.230 nan 0.000 0.456 22 P HA -0.028 nan 4.420 nan 0.000 0.245 22 P C -0.013 177.215 177.300 -0.121 0.000 1.206 22 P CA 0.324 63.345 63.100 -0.131 0.000 0.781 22 P CB 0.131 31.692 31.700 -0.231 0.000 0.994 23 H N 0.718 119.733 119.070 -0.092 0.000 2.848 23 H HA 0.291 4.848 4.556 0.000 0.000 0.341 23 H C 1.069 176.374 175.328 -0.039 0.000 1.060 23 H CA 0.606 56.613 56.048 -0.068 0.000 1.444 23 H CB 0.332 30.056 29.762 -0.064 0.000 1.446 23 H HN -0.080 nan 8.280 nan 0.000 0.583 24 R N 1.134 121.676 120.500 0.071 0.000 2.922 24 R HA 0.215 4.555 4.340 0.001 0.000 0.256 24 R C -0.848 175.509 176.300 0.094 0.000 1.138 24 R CA -1.312 54.834 56.100 0.077 0.000 0.995 24 R CB 0.889 31.218 30.300 0.048 0.000 1.226 24 R HN 0.654 nan 8.270 nan 0.000 0.481 25 Y N 3.549 123.851 120.300 0.004 0.000 2.712 25 Y HA 0.063 4.615 4.550 0.003 0.000 0.333 25 Y C -1.170 174.723 175.900 -0.011 0.000 1.225 25 Y CA -0.397 57.703 58.100 -0.000 0.000 1.499 25 Y CB 0.610 39.067 38.460 -0.004 0.000 1.288 25 Y HN 0.283 nan 8.280 nan 0.000 0.575 26 P HA 0.173 nan 4.420 nan 0.000 0.228 26 P C -0.580 176.493 177.300 -0.378 0.000 1.873 26 P CA 0.089 62.612 63.100 -0.962 0.000 1.033 26 P CB 0.357 31.328 31.700 -1.215 0.000 1.707 27 M N -0.236 119.266 119.600 -0.164 0.000 2.414 27 M HA 0.193 4.674 4.480 0.001 0.000 0.357 27 M C -0.031 176.291 176.300 0.038 0.000 1.059 27 M CA -0.501 54.769 55.300 -0.050 0.000 0.959 27 M CB 0.548 33.143 32.600 -0.009 0.000 1.522 27 M HN 0.020 nan 8.290 nan 0.000 0.551 28 L N 2.314 123.555 121.223 0.031 0.000 2.282 28 L HA 0.364 4.704 4.340 0.001 0.000 0.287 28 L C -0.142 176.729 176.870 0.003 0.000 1.075 28 L CA 0.376 55.232 54.840 0.027 0.000 0.839 28 L CB 0.015 42.111 42.059 0.061 0.000 1.219 28 L HN 0.225 nan 8.230 nan 0.000 0.434 29 L N 6.070 127.278 121.223 -0.025 0.000 3.034 29 L HA 0.396 4.736 4.340 0.001 0.000 0.245 29 L C -0.682 176.233 176.870 0.075 0.000 1.295 29 L CA -0.297 54.576 54.840 0.055 0.000 1.068 29 L CB 0.125 42.264 42.059 0.133 0.000 1.426 29 L HN 0.312 nan 8.230 nan 0.000 0.531 30 V N -1.145 118.766 119.914 -0.005 0.000 2.524 30 V HA 0.248 4.369 4.120 0.001 0.000 0.297 30 V C -0.166 175.861 176.094 -0.113 0.000 1.035 30 V CA -0.491 61.801 62.300 -0.014 0.000 0.867 30 V CB 2.223 33.980 31.823 -0.111 0.000 1.004 30 V HN 0.133 nan 8.190 nan 0.000 0.426 31 D N 2.680 122.956 120.400 -0.206 0.000 2.324 31 D HA 0.140 4.781 4.640 0.001 0.000 0.212 31 D C 0.834 176.913 176.300 -0.369 0.000 0.984 31 D CA 0.590 54.434 54.000 -0.260 0.000 0.885 31 D CB 1.020 41.658 40.800 -0.271 0.000 0.996 31 D HN 0.469 nan 8.370 nan 0.000 0.505 32 R N 0.288 120.430 120.500 -0.596 0.000 2.643 32 R HA 0.315 4.656 4.340 0.001 0.000 0.269 32 R C -1.793 174.230 176.300 -0.462 0.000 1.037 32 R CA -0.552 55.207 56.100 -0.568 0.000 0.894 32 R CB 1.651 31.525 30.300 -0.710 0.000 1.238 32 R HN -0.242 nan 8.270 nan 0.000 0.459 33 I N 3.896 124.253 120.570 -0.355 0.000 2.321 33 I HA 0.196 4.366 4.170 0.001 0.000 0.291 33 I C 1.368 177.400 176.117 -0.142 0.000 0.998 33 I CA -0.359 60.805 61.300 -0.226 0.000 1.227 33 I CB 1.260 39.141 38.000 -0.197 0.000 1.368 33 I HN 0.914 nan 8.210 nan 0.000 0.466 34 T N 1.124 115.643 114.554 -0.059 0.000 3.034 34 T HA 0.226 4.576 4.350 0.001 0.000 0.248 34 T C 0.582 175.273 174.700 -0.016 0.000 1.040 34 T CA 0.135 62.211 62.100 -0.040 0.000 1.107 34 T CB 0.868 69.743 68.868 0.013 0.000 0.932 34 T HN 0.544 nan 8.240 nan 0.000 0.474 35 E N 0.145 120.354 120.200 0.015 0.000 2.290 35 E HA 0.597 4.948 4.350 0.001 0.000 0.274 35 E C -2.181 174.470 176.600 0.086 0.000 0.889 35 E CA -0.711 55.715 56.400 0.043 0.000 0.760 35 E CB 2.713 32.437 29.700 0.041 0.000 1.206 35 E HN 0.330 nan 8.360 nan 0.000 0.419 36 L N 3.329 124.624 121.223 0.120 0.000 2.476 36 L HA 0.398 4.738 4.340 0.001 0.000 0.269 36 L C -1.543 175.406 176.870 0.131 0.000 0.965 36 L CA -0.263 54.673 54.840 0.161 0.000 0.845 36 L CB 1.718 43.957 42.059 0.300 0.000 1.259 36 L HN 0.489 nan 8.230 nan 0.000 0.403 37 Q N 3.988 123.851 119.800 0.105 0.000 2.363 37 Q HA 0.540 4.880 4.340 0.001 0.000 0.265 37 Q C -0.224 175.823 176.000 0.078 0.000 1.032 37 Q CA -0.689 55.165 55.803 0.085 0.000 0.746 37 Q CB 2.085 30.867 28.738 0.074 0.000 1.237 37 Q HN 0.823 nan 8.270 nan 0.000 0.475 38 A N 3.271 126.132 122.820 0.069 0.000 2.584 38 A HA -0.083 4.238 4.320 0.001 0.000 0.239 38 A C 0.444 178.060 177.584 0.053 0.000 1.043 38 A CA 0.904 52.970 52.037 0.048 0.000 0.756 38 A CB -0.360 18.661 19.000 0.036 0.000 0.963 38 A HN 1.116 nan 8.150 nan 0.000 0.511 39 N N 0.374 119.117 118.700 0.072 0.000 2.815 39 N HA -0.275 4.466 4.740 0.001 0.000 0.247 39 N C 0.831 176.387 175.510 0.077 0.000 1.030 39 N CA 1.961 55.047 53.050 0.060 0.000 0.881 39 N CB -0.746 37.713 38.487 -0.046 0.000 1.134 39 N HN 0.861 nan 8.380 nan 0.000 0.582 40 Q N -0.897 118.960 119.800 0.096 0.000 2.589 40 Q HA 0.199 4.539 4.340 0.001 0.000 0.216 40 Q C -0.107 175.956 176.000 0.105 0.000 0.774 40 Q CA 0.642 56.502 55.803 0.095 0.000 0.909 40 Q CB 0.647 29.431 28.738 0.076 0.000 1.283 40 Q HN 0.413 nan 8.270 nan 0.000 0.597 41 K N -0.417 120.042 120.400 0.099 0.000 2.615 41 K HA 0.658 4.978 4.320 0.001 0.000 0.291 41 K C -1.638 175.020 176.600 0.096 0.000 1.017 41 K CA -0.725 55.623 56.287 0.101 0.000 0.882 41 K CB 1.834 34.395 32.500 0.102 0.000 1.522 41 K HN 0.081 nan 8.250 nan 0.000 0.412 42 I N 0.830 121.456 120.570 0.092 0.000 2.841 42 I HA 0.553 4.723 4.170 0.001 0.000 0.298 42 I C -1.782 174.363 176.117 0.046 0.000 1.304 42 I CA -1.090 60.256 61.300 0.077 0.000 1.019 42 I CB 2.345 40.390 38.000 0.076 0.000 1.282 42 I HN 0.504 nan 8.210 nan 0.000 0.432 43 V N 6.483 126.400 119.914 0.006 0.000 2.525 43 V HA 0.923 5.043 4.120 0.001 0.000 0.299 43 V C -0.160 175.899 176.094 -0.058 0.000 1.034 43 V CA -0.150 62.090 62.300 -0.101 0.000 0.863 43 V CB 1.104 32.846 31.823 -0.135 0.000 0.999 43 V HN 0.890 nan 8.190 nan 0.000 0.423 44 A N 4.497 127.301 122.820 -0.027 0.000 2.524 44 A HA 1.095 5.415 4.320 0.001 0.000 0.289 44 A C -1.541 176.094 177.584 0.085 0.000 1.248 44 A CA -0.603 51.445 52.037 0.019 0.000 0.712 44 A CB 2.235 21.227 19.000 -0.014 0.000 1.312 44 A HN 1.592 nan 8.150 nan 0.000 0.441 45 Y N -1.594 118.638 120.300 -0.113 0.000 2.656 45 Y HA 0.777 5.327 4.550 0.001 0.000 0.334 45 Y C -1.091 174.703 175.900 -0.176 0.000 1.179 45 Y CA -0.973 56.952 58.100 -0.291 0.000 1.050 45 Y CB 1.314 39.616 38.460 -0.264 0.000 1.308 45 Y HN 0.741 nan 8.280 nan 0.000 0.456 46 K N 2.542 122.862 120.400 -0.134 0.000 2.471 46 K HA 0.421 4.742 4.320 0.001 0.000 0.252 46 K C -1.567 175.021 176.600 -0.020 0.000 0.938 46 K CA -0.755 55.478 56.287 -0.089 0.000 0.796 46 K CB 1.268 33.759 32.500 -0.014 0.000 1.161 46 K HN 0.865 nan 8.250 nan 0.000 0.425 47 N N 3.388 122.114 118.700 0.044 0.000 2.530 47 N HA 0.208 4.948 4.740 0.001 0.000 0.273 47 N C -0.463 175.023 175.510 -0.040 0.000 1.173 47 N CA -0.086 52.993 53.050 0.049 0.000 0.967 47 N CB 0.584 39.132 38.487 0.100 0.000 1.109 47 N HN 0.451 nan 8.380 nan 0.000 0.453 48 I N 1.094 121.631 120.570 -0.054 0.000 2.330 48 I HA 0.242 4.413 4.170 0.001 0.000 0.289 48 I C 0.776 176.939 176.117 0.076 0.000 1.001 48 I CA -0.311 60.969 61.300 -0.034 0.000 1.193 48 I CB 0.618 38.565 38.000 -0.090 0.000 1.345 48 I HN 0.278 nan 8.210 nan 0.000 0.461 49 T N 4.432 119.087 114.554 0.169 0.000 2.907 49 T HA 0.367 4.717 4.350 0.001 0.000 0.292 49 T C 0.607 175.440 174.700 0.223 0.000 1.043 49 T CA -0.395 61.802 62.100 0.162 0.000 1.003 49 T CB 1.111 70.062 68.868 0.140 0.000 1.084 49 T HN 0.357 nan 8.240 nan 0.000 0.483 50 F N 3.414 123.357 119.950 -0.012 0.000 2.293 50 F HA 0.135 4.662 4.527 -0.001 0.000 0.300 50 F C 1.642 177.532 175.800 0.151 0.000 1.086 50 F CA 1.009 58.967 58.000 -0.070 0.000 1.375 50 F CB -0.084 38.854 39.000 -0.104 0.000 1.045 50 F HN 0.589 nan 8.300 nan 0.000 0.516 51 N N 1.772 120.561 118.700 0.149 0.000 2.715 51 N HA -0.039 4.701 4.740 0.001 0.000 0.254 51 N C -1.095 174.471 175.510 0.094 0.000 1.306 51 N CA 0.255 53.359 53.050 0.090 0.000 0.956 51 N CB -0.588 37.975 38.487 0.126 0.000 1.296 51 N HN 0.395 nan 8.380 nan 0.000 0.512 52 E N -0.941 119.329 120.200 0.116 0.000 2.187 52 E HA 0.044 4.395 4.350 0.001 0.000 0.268 52 E C -0.104 176.500 176.600 0.006 0.000 0.896 52 E CA -0.577 55.891 56.400 0.114 0.000 0.766 52 E CB 1.558 31.349 29.700 0.151 0.000 1.142 52 E HN 0.150 nan 8.360 nan 0.000 0.408 53 D N 2.002 122.401 120.400 -0.002 0.000 2.158 53 D HA -0.183 4.458 4.640 0.001 0.000 0.197 53 D C 1.655 177.877 176.300 -0.130 0.000 0.995 53 D CA 0.984 54.959 54.000 -0.042 0.000 0.846 53 D CB 0.162 40.966 40.800 0.006 0.000 0.941 53 D HN 0.286 nan 8.370 nan 0.000 0.456 54 V N -0.513 119.255 119.914 -0.244 0.000 2.453 54 V HA -0.233 3.887 4.120 0.001 0.000 0.252 54 V C 1.846 177.723 176.094 -0.362 0.000 1.068 54 V CA 1.626 63.705 62.300 -0.368 0.000 1.070 54 V CB -0.674 30.818 31.823 -0.553 0.000 0.664 54 V HN 0.274 nan 8.190 nan 0.000 0.461 55 F N 0.203 120.067 119.950 -0.143 0.000 2.502 55 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 55 F C 2.261 177.984 175.800 -0.129 0.000 1.111 55 F CA 0.996 58.910 58.000 -0.143 0.000 1.445 55 F CB -0.331 38.519 39.000 -0.249 0.000 1.081 55 F HN 0.253 nan 8.300 nan 0.000 0.558 56 N N 0.160 118.863 118.700 0.005 0.000 2.289 56 N HA -0.087 4.653 4.740 0.001 0.000 0.184 56 N C 1.900 177.427 175.510 0.029 0.000 1.016 56 N CA 1.357 54.417 53.050 0.016 0.000 0.872 56 N CB -0.264 38.218 38.487 -0.007 0.000 0.973 56 N HN 0.332 nan 8.380 nan 0.000 0.433 57 G N -2.119 106.670 108.800 -0.018 0.000 3.441 57 G HA2 -0.009 3.952 3.960 0.001 0.000 0.263 57 G HA3 -0.009 3.952 3.960 0.001 0.000 0.263 57 G C -0.072 174.737 174.900 -0.152 0.000 1.014 57 G CA -0.078 45.000 45.100 -0.037 0.000 0.833 57 G HN 0.275 nan 8.290 nan 0.000 0.514 58 H N -0.237 118.630 119.070 -0.338 0.000 2.562 58 H HA 0.440 4.996 4.556 0.000 0.000 0.230 58 H C -1.524 173.590 175.328 -0.357 0.000 1.415 58 H CA -0.422 55.091 56.048 -0.891 0.000 1.454 58 H CB -0.060 29.217 29.762 -0.809 0.000 1.716 58 H HN 0.050 nan 8.280 nan 0.000 0.538 59 F N 0.841 120.880 119.950 0.148 0.000 2.640 59 F HA 0.448 4.975 4.527 0.001 0.000 0.324 59 F C -2.083 173.775 175.800 0.097 0.000 1.077 59 F CA -2.604 55.418 58.000 0.036 0.000 0.965 59 F CB 0.812 39.765 39.000 -0.078 0.000 1.351 59 F HN 0.192 nan 8.300 nan 0.000 0.487 60 P HA 0.086 nan 4.420 nan 0.000 0.264 60 P C -0.405 177.001 177.300 0.177 0.000 1.193 60 P CA 0.589 63.804 63.100 0.192 0.000 0.763 60 P CB 0.203 31.988 31.700 0.141 0.000 0.810 61 N N 0.632 119.434 118.700 0.170 0.000 2.714 61 N HA -0.231 4.510 4.740 0.001 0.000 0.250 61 N C -0.043 175.539 175.510 0.120 0.000 1.117 61 N CA 1.217 54.339 53.050 0.120 0.000 0.719 61 N CB -1.074 37.457 38.487 0.074 0.000 1.081 61 N HN 0.448 nan 8.380 nan 0.000 0.557 62 K N -0.457 120.054 120.400 0.186 0.000 2.911 62 K HA 0.155 4.476 4.320 0.001 0.000 0.239 62 K C -2.909 173.861 176.600 0.284 0.000 1.371 62 K CA -0.782 55.617 56.287 0.186 0.000 0.872 62 K CB 0.883 33.474 32.500 0.151 0.000 1.322 62 K HN -0.143 nan 8.250 nan 0.000 0.527 63 P HA 0.174 nan 4.420 nan 0.000 0.266 63 P C -0.582 176.906 177.300 0.313 0.000 1.215 63 P CA 0.126 63.371 63.100 0.241 0.000 0.763 63 P CB 0.552 32.172 31.700 -0.134 0.000 0.806 64 I N 4.244 125.197 120.570 0.638 0.000 2.534 64 I HA 0.201 4.372 4.170 0.001 0.000 0.286 64 I C -0.029 176.482 176.117 0.656 0.000 1.094 64 I CA -1.054 60.605 61.300 0.598 0.000 1.055 64 I CB 1.684 39.987 38.000 0.506 0.000 1.225 64 I HN 0.166 nan 8.210 nan 0.000 0.435 65 F N 8.797 129.008 119.950 0.436 0.000 2.557 65 F HA 0.250 4.776 4.527 -0.000 0.000 0.384 65 F C -1.854 173.861 175.800 -0.142 0.000 1.057 65 F CA -1.679 56.359 58.000 0.063 0.000 1.169 65 F CB 0.341 39.425 39.000 0.141 0.000 1.070 65 F HN 0.236 nan 8.300 nan 0.000 0.554 66 P HA -0.019 nan 4.420 nan 0.000 0.260 66 P C 0.734 177.694 177.300 -0.566 0.000 1.172 66 P CA 0.703 63.276 63.100 -0.878 0.000 0.760 66 P CB 0.662 31.720 31.700 -1.070 0.000 0.773 67 G N 2.975 111.452 108.800 -0.538 0.000 2.440 67 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 67 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 67 G C 1.378 176.132 174.900 -0.244 0.000 1.154 67 G CA 1.127 45.765 45.100 -0.770 0.000 0.767 67 G HN 0.495 nan 8.290 nan 0.000 0.552 68 V N -0.761 119.030 119.914 -0.204 0.000 2.490 68 V HA -0.040 4.080 4.120 0.001 0.000 0.250 68 V C 2.654 178.703 176.094 -0.076 0.000 1.061 68 V CA 1.536 63.808 62.300 -0.047 0.000 1.064 68 V CB -0.548 31.211 31.823 -0.106 0.000 0.670 68 V HN 0.336 nan 8.190 nan 0.000 0.461 69 L N -0.556 120.525 121.223 -0.238 0.000 2.217 69 L HA 0.019 4.359 4.340 0.001 0.000 0.211 69 L C 2.598 179.516 176.870 0.081 0.000 1.107 69 L CA 1.397 56.102 54.840 -0.225 0.000 0.783 69 L CB -0.397 41.249 42.059 -0.688 0.000 0.919 69 L HN 0.292 nan 8.230 nan 0.000 0.442 70 I N -0.927 119.759 120.570 0.194 0.000 2.315 70 I HA -0.226 3.945 4.170 0.001 0.000 0.248 70 I C 2.407 178.714 176.117 0.316 0.000 1.117 70 I CA 0.856 62.416 61.300 0.433 0.000 1.404 70 I CB -0.239 38.028 38.000 0.445 0.000 1.071 70 I HN 0.009 nan 8.210 nan 0.000 0.419 71 V N 0.811 120.880 119.914 0.259 0.000 2.358 71 V HA -0.261 3.860 4.120 0.001 0.000 0.246 71 V C 2.530 178.756 176.094 0.219 0.000 1.047 71 V CA 2.065 64.503 62.300 0.230 0.000 1.035 71 V CB -0.614 31.333 31.823 0.206 0.000 0.658 71 V HN 0.419 nan 8.190 nan 0.000 0.452 72 E N 1.228 121.539 120.200 0.186 0.000 2.077 72 E HA -0.148 4.202 4.350 0.001 0.000 0.193 72 E C 2.208 178.798 176.600 -0.017 0.000 0.989 72 E CA 1.753 58.267 56.400 0.190 0.000 0.800 72 E CB -0.843 28.927 29.700 0.117 0.000 0.746 72 E HN 0.458 nan 8.360 nan 0.000 0.452 73 G N 0.185 108.940 108.800 -0.074 0.000 2.422 73 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 73 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 73 G C 1.618 175.935 174.900 -0.973 0.000 1.146 73 G CA 1.120 45.949 45.100 -0.452 0.000 0.769 73 G HN 0.280 nan 8.290 nan 0.000 0.547 74 M N 0.682 119.920 119.600 -0.603 0.000 2.175 74 M HA 0.079 4.559 4.480 0.001 0.000 0.264 74 M C 3.016 179.168 176.300 -0.247 0.000 1.063 74 M CA 1.196 56.258 55.300 -0.397 0.000 1.119 74 M CB -0.123 32.459 32.600 -0.030 0.000 1.377 74 M HN 0.304 nan 8.290 nan 0.000 0.415 75 A N 0.194 122.909 122.820 -0.175 0.000 1.902 75 A HA -0.198 4.123 4.320 0.001 0.000 0.217 75 A C 2.010 179.416 177.584 -0.296 0.000 1.181 75 A CA 1.479 53.362 52.037 -0.256 0.000 0.623 75 A CB -0.649 18.088 19.000 -0.440 0.000 0.818 75 A HN 0.551 nan 8.150 nan 0.000 0.443 76 Q N -0.308 119.292 119.800 -0.333 0.000 2.119 76 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 76 Q C 2.405 178.257 176.000 -0.246 0.000 0.972 76 Q CA 1.604 57.187 55.803 -0.367 0.000 0.847 76 Q CB -0.199 28.243 28.738 -0.493 0.000 0.903 76 Q HN 0.639 nan 8.270 nan 0.000 0.433 77 S N 0.453 115.987 115.700 -0.277 0.000 2.368 77 S HA -0.117 4.354 4.470 0.001 0.000 0.225 77 S C 1.955 176.513 174.600 -0.071 0.000 1.030 77 S CA 1.112 59.215 58.200 -0.162 0.000 0.999 77 S CB -0.527 62.567 63.200 -0.176 0.000 0.844 77 S HN 0.633 nan 8.310 nan 0.000 0.459 78 G N 1.303 110.039 108.800 -0.108 0.000 2.421 78 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 78 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 78 G C 1.462 176.278 174.900 -0.141 0.000 1.171 78 G CA 0.929 45.980 45.100 -0.081 0.000 0.775 78 G HN 0.560 nan 8.290 nan 0.000 0.543 79 G N 0.220 108.929 108.800 -0.151 0.000 2.442 79 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 79 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 79 G C 1.621 176.444 174.900 -0.128 0.000 1.141 79 G CA 0.839 45.844 45.100 -0.158 0.000 0.763 79 G HN 0.377 nan 8.290 nan 0.000 0.554 80 F N 0.508 120.338 119.950 -0.201 0.000 2.186 80 F HA 0.059 4.586 4.527 0.001 0.000 0.299 80 F C 2.243 177.930 175.800 -0.188 0.000 1.090 80 F CA 1.057 58.951 58.000 -0.176 0.000 1.307 80 F CB 0.001 38.888 39.000 -0.190 0.000 1.019 80 F HN 0.131 nan 8.300 nan 0.000 0.489 81 L N 0.649 121.846 121.223 -0.044 0.000 2.027 81 L HA 0.035 4.375 4.340 0.001 0.000 0.206 81 L C 2.462 179.039 176.870 -0.489 0.000 1.074 81 L CA 2.066 56.813 54.840 -0.154 0.000 0.745 81 L CB -1.470 40.542 42.059 -0.080 0.000 0.898 81 L HN 0.093 nan 8.230 nan 0.000 0.433 82 A N -0.660 121.679 122.820 -0.802 0.000 1.865 82 A HA -0.295 4.026 4.320 0.001 0.000 0.217 82 A C 2.313 179.357 177.584 -0.900 0.000 1.191 82 A CA 2.165 53.201 52.037 -1.667 0.000 0.623 82 A CB -1.360 16.591 19.000 -1.749 0.000 0.826 82 A HN 0.554 nan 8.150 nan 0.000 0.444 83 F N 1.792 121.405 119.950 -0.561 0.000 2.051 83 F HA -0.218 4.310 4.527 0.002 0.000 0.296 83 F C 2.851 178.521 175.800 -0.216 0.000 1.122 83 F CA 2.736 60.597 58.000 -0.232 0.000 1.201 83 F CB -0.699 38.175 39.000 -0.210 0.000 0.978 83 F HN 0.353 nan 8.300 nan 0.000 0.472 84 T N -2.613 111.795 114.554 -0.243 0.000 2.881 84 T HA -0.163 4.188 4.350 0.001 0.000 0.270 84 T C 2.099 176.666 174.700 -0.222 0.000 1.068 84 T CA 1.462 63.417 62.100 -0.243 0.000 1.131 84 T CB -0.853 67.815 68.868 -0.332 0.000 0.871 84 T HN 0.255 nan 8.240 nan 0.000 0.479 85 S N 1.227 116.761 115.700 -0.277 0.000 2.383 85 S HA 0.090 4.560 4.470 0.001 0.000 0.227 85 S C 1.806 176.274 174.600 -0.219 0.000 1.026 85 S CA 0.627 58.720 58.200 -0.178 0.000 0.981 85 S CB -0.342 62.787 63.200 -0.119 0.000 0.818 85 S HN 0.222 nan 8.310 nan 0.000 0.472 86 L N -0.562 120.416 121.223 -0.407 0.000 2.127 86 L HA 0.162 4.502 4.340 0.001 0.000 0.203 86 L C 1.440 177.778 176.870 -0.887 0.000 1.080 86 L CA 1.349 55.759 54.840 -0.717 0.000 0.768 86 L CB -0.738 40.625 42.059 -1.160 0.000 0.924 86 L HN 0.485 nan 8.230 nan 0.000 0.444 87 W N -1.138 119.849 121.300 -0.521 0.000 2.714 87 W HA 0.489 5.149 4.660 0.001 0.000 0.353 87 W C 1.081 177.426 176.519 -0.291 0.000 0.999 87 W CA 0.551 57.620 57.345 -0.462 0.000 1.629 87 W CB -0.321 28.695 29.460 -0.741 0.000 1.106 87 W HN 0.199 nan 8.180 nan 0.000 0.545 88 G N 2.026 110.783 108.800 -0.071 0.000 2.645 88 G HA2 -0.341 3.620 3.960 0.001 0.000 0.239 88 G HA3 -0.341 3.620 3.960 0.001 0.000 0.239 88 G C -0.866 174.128 174.900 0.157 0.000 1.331 88 G CA -0.367 44.768 45.100 0.059 0.000 0.890 88 G HN 0.060 nan 8.290 nan 0.000 0.572 89 F N 2.856 122.870 119.950 0.107 0.000 2.566 89 F HA 0.497 5.024 4.527 0.000 0.000 0.349 89 F C 0.316 176.220 175.800 0.173 0.000 1.245 89 F CA -0.369 57.721 58.000 0.150 0.000 1.169 89 F CB 0.319 39.453 39.000 0.222 0.000 1.470 89 F HN 0.338 nan 8.300 nan 0.000 0.634 90 D N 7.653 128.017 120.400 -0.060 0.000 2.404 90 D HA 0.262 4.902 4.640 0.001 0.000 0.267 90 D C -2.118 174.094 176.300 -0.147 0.000 1.194 90 D CA -1.929 52.040 54.000 -0.052 0.000 0.910 90 D CB 1.756 42.596 40.800 0.067 0.000 1.090 90 D HN 0.191 nan 8.370 nan 0.000 0.511 91 P HA -0.122 nan 4.420 nan 0.000 0.216 91 P C 1.261 178.442 177.300 -0.199 0.000 1.150 91 P CA 0.757 63.666 63.100 -0.317 0.000 0.837 91 P CB 0.542 32.080 31.700 -0.270 0.000 0.786 92 E N -0.168 119.950 120.200 -0.136 0.000 2.049 92 E HA -0.196 4.154 4.350 0.001 0.000 0.198 92 E C 1.839 178.356 176.600 -0.139 0.000 1.007 92 E CA 1.304 57.638 56.400 -0.111 0.000 0.809 92 E CB -0.447 29.208 29.700 -0.075 0.000 0.749 92 E HN 0.178 nan 8.360 nan 0.000 0.450 93 I N 0.490 120.972 120.570 -0.148 0.000 2.617 93 I HA -0.128 4.042 4.170 0.001 0.000 0.256 93 I C 2.462 178.454 176.117 -0.209 0.000 1.167 93 I CA 0.602 61.759 61.300 -0.239 0.000 1.469 93 I CB -0.206 37.510 38.000 -0.474 0.000 1.098 93 I HN 0.129 nan 8.210 nan 0.000 0.436 94 A N 1.034 123.737 122.820 -0.194 0.000 2.070 94 A HA -0.183 4.137 4.320 0.001 0.000 0.220 94 A C 2.213 179.553 177.584 -0.405 0.000 1.159 94 A CA 1.347 53.008 52.037 -0.626 0.000 0.656 94 A CB -0.381 18.055 19.000 -0.939 0.000 0.800 94 A HN 0.341 nan 8.150 nan 0.000 0.453 95 K N -0.387 119.853 120.400 -0.267 0.000 2.288 95 K HA -0.066 4.254 4.320 0.001 0.000 0.201 95 K C 1.568 178.068 176.600 -0.167 0.000 1.048 95 K CA 1.468 57.637 56.287 -0.197 0.000 0.956 95 K CB -0.188 32.224 32.500 -0.147 0.000 0.746 95 K HN 0.676 nan 8.250 nan 0.000 0.461 96 T N -1.432 113.018 114.554 -0.174 0.000 3.144 96 T HA 0.172 4.523 4.350 0.001 0.000 0.249 96 T C 0.186 174.814 174.700 -0.120 0.000 1.089 96 T CA -0.131 61.888 62.100 -0.135 0.000 0.989 96 T CB 0.094 68.881 68.868 -0.135 0.000 0.992 96 T HN -0.160 nan 8.240 nan 0.000 0.540 97 K N 1.035 121.347 120.400 -0.147 0.000 2.395 97 K HA 0.835 5.155 4.320 0.001 0.000 0.245 97 K C -0.509 176.015 176.600 -0.125 0.000 1.017 97 K CA -1.035 55.193 56.287 -0.097 0.000 0.852 97 K CB 2.148 34.613 32.500 -0.058 0.000 1.311 97 K HN 0.405 nan 8.250 nan 0.000 0.452 98 I N -3.304 117.213 120.570 -0.089 0.000 3.279 98 I HA 0.719 4.889 4.170 0.001 0.000 0.315 98 I C -1.144 174.905 176.117 -0.114 0.000 1.187 98 I CA -1.346 59.852 61.300 -0.172 0.000 0.953 98 I CB 2.154 40.004 38.000 -0.251 0.000 1.279 98 I HN 0.139 nan 8.210 nan 0.000 0.465 99 V N 1.950 121.753 119.914 -0.185 0.000 2.604 99 V HA 0.474 4.595 4.120 0.001 0.000 0.305 99 V C -1.288 174.715 176.094 -0.152 0.000 1.043 99 V CA -0.474 61.781 62.300 -0.076 0.000 0.888 99 V CB 1.535 33.341 31.823 -0.028 0.000 0.995 99 V HN 0.598 nan 8.190 nan 0.000 0.429 100 Y N 2.574 122.882 120.300 0.013 0.000 2.364 100 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 100 Y C -0.181 175.765 175.900 0.076 0.000 0.975 100 Y CA -0.536 57.599 58.100 0.058 0.000 1.089 100 Y CB 1.828 40.328 38.460 0.068 0.000 1.192 100 Y HN 0.556 nan 8.280 nan 0.000 0.454 101 F N 3.985 124.062 119.950 0.212 0.000 2.456 101 F HA 0.160 4.687 4.527 0.000 0.000 0.358 101 F C 0.849 176.736 175.800 0.144 0.000 1.095 101 F CA 0.405 58.491 58.000 0.143 0.000 1.216 101 F CB 0.852 39.912 39.000 0.100 0.000 1.125 101 F HN 0.619 nan 8.300 nan 0.000 0.549 102 M N 1.057 120.878 119.600 0.368 0.000 2.858 102 M HA 0.115 4.595 4.480 0.001 0.000 0.255 102 M C 0.127 176.543 176.300 0.195 0.000 1.336 102 M CA 0.556 55.990 55.300 0.224 0.000 1.220 102 M CB 0.543 33.238 32.600 0.159 0.000 1.252 102 M HN 0.621 nan 8.290 nan 0.000 0.538 103 T N -1.036 113.657 114.554 0.232 0.000 2.868 103 T HA 0.726 5.076 4.350 0.001 0.000 0.306 103 T C -0.896 173.921 174.700 0.195 0.000 1.224 103 T CA -0.814 61.381 62.100 0.159 0.000 1.012 103 T CB 2.281 71.213 68.868 0.106 0.000 1.221 103 T HN 0.089 nan 8.240 nan 0.000 0.499 104 I N 0.929 121.559 120.570 0.100 0.000 2.619 104 I HA 0.629 4.799 4.170 0.001 0.000 0.292 104 I C -1.294 174.850 176.117 0.044 0.000 1.100 104 I CA -0.618 60.734 61.300 0.086 0.000 1.043 104 I CB 2.416 40.410 38.000 -0.009 0.000 1.239 104 I HN 0.760 nan 8.210 nan 0.000 0.420 105 D N 4.255 124.681 120.400 0.043 0.000 2.599 105 D HA 0.382 5.022 4.640 0.001 0.000 0.252 105 D C -0.926 175.374 176.300 0.000 0.000 1.232 105 D CA -0.368 53.643 54.000 0.018 0.000 0.819 105 D CB 1.464 42.281 40.800 0.028 0.000 1.401 105 D HN 0.259 nan 8.370 nan 0.000 0.429 106 K N -0.556 119.834 120.400 -0.016 0.000 3.035 106 K HA -0.137 4.184 4.320 0.001 0.000 0.262 106 K C -0.379 176.180 176.600 -0.067 0.000 1.024 106 K CA 0.370 56.639 56.287 -0.031 0.000 0.748 106 K CB -2.395 30.100 32.500 -0.009 0.000 1.247 106 K HN 0.322 nan 8.250 nan 0.000 0.482 107 V N -0.761 119.082 119.914 -0.119 0.000 2.465 107 V HA 0.497 4.618 4.120 0.001 0.000 0.279 107 V C 0.176 176.049 176.094 -0.369 0.000 1.045 107 V CA -0.381 61.774 62.300 -0.242 0.000 0.938 107 V CB 1.042 32.690 31.823 -0.292 0.000 0.986 107 V HN 0.296 nan 8.190 nan 0.000 0.467 108 K N 5.824 125.985 120.400 -0.399 0.000 2.427 108 K HA 0.534 4.854 4.320 0.001 0.000 0.252 108 K C -1.614 174.763 176.600 -0.373 0.000 0.931 108 K CA -0.323 55.765 56.287 -0.332 0.000 0.793 108 K CB 2.612 35.042 32.500 -0.116 0.000 1.211 108 K HN 0.691 nan 8.250 nan 0.000 0.426 109 F N 2.474 122.463 119.950 0.065 0.000 2.325 109 F HA 0.363 4.891 4.527 0.001 0.000 0.369 109 F C 1.354 177.197 175.800 0.072 0.000 1.095 109 F CA -0.694 57.353 58.000 0.078 0.000 1.082 109 F CB 1.123 40.174 39.000 0.085 0.000 1.289 109 F HN 0.393 nan 8.300 nan 0.000 0.462 110 R N 2.227 122.858 120.500 0.218 0.000 2.112 110 R HA 0.288 4.629 4.340 0.001 0.000 0.216 110 R C -0.032 176.351 176.300 0.139 0.000 1.080 110 R CA 0.855 57.042 56.100 0.144 0.000 0.996 110 R CB 0.396 30.755 30.300 0.099 0.000 0.902 110 R HN 0.445 nan 8.270 nan 0.000 0.449 111 I N 2.074 122.738 120.570 0.156 0.000 2.569 111 I HA 0.282 4.452 4.170 0.001 0.000 0.290 111 I C -2.416 173.787 176.117 0.144 0.000 1.088 111 I CA -2.744 58.633 61.300 0.128 0.000 1.047 111 I CB 2.498 40.558 38.000 0.099 0.000 1.237 111 I HN -0.135 nan 8.210 nan 0.000 0.421 112 P HA 0.117 nan 4.420 nan 0.000 0.268 112 P C -0.694 176.696 177.300 0.150 0.000 1.205 112 P CA -0.102 63.084 63.100 0.143 0.000 0.771 112 P CB 1.273 33.054 31.700 0.134 0.000 0.858 113 V N 3.565 123.595 119.914 0.193 0.000 2.394 113 V HA 0.449 4.569 4.120 0.001 0.000 0.282 113 V C 0.895 177.133 176.094 0.240 0.000 1.031 113 V CA -0.040 62.376 62.300 0.194 0.000 0.881 113 V CB 1.263 33.224 31.823 0.230 0.000 0.982 113 V HN 0.864 nan 8.190 nan 0.000 0.451 114 T N 3.331 117.977 114.554 0.152 0.000 2.887 114 T HA 0.644 4.995 4.350 0.001 0.000 0.292 114 T C -3.089 171.633 174.700 0.037 0.000 1.087 114 T CA -2.647 59.522 62.100 0.114 0.000 1.009 114 T CB 2.124 71.027 68.868 0.059 0.000 1.203 114 T HN 0.320 nan 8.240 nan 0.000 0.518 115 P HA 0.272 nan 4.420 nan 0.000 0.263 115 P C 1.106 178.395 177.300 -0.019 0.000 1.175 115 P CA 1.744 64.804 63.100 -0.067 0.000 0.761 115 P CB 0.079 31.703 31.700 -0.126 0.000 0.794 116 G N 1.523 110.323 108.800 0.001 0.000 2.194 116 G HA2 -0.177 3.784 3.960 0.001 0.000 0.236 116 G HA3 -0.177 3.784 3.960 0.001 0.000 0.236 116 G C -0.039 174.852 174.900 -0.015 0.000 0.987 116 G CA -0.307 44.790 45.100 -0.006 0.000 0.635 116 G HN 0.497 nan 8.290 nan 0.000 0.520 117 D N -0.005 120.384 120.400 -0.018 0.000 2.264 117 D HA 0.504 5.145 4.640 0.001 0.000 0.249 117 D C 0.640 176.903 176.300 -0.062 0.000 1.070 117 D CA -0.253 53.726 54.000 -0.035 0.000 0.912 117 D CB 0.926 41.712 40.800 -0.023 0.000 1.193 117 D HN 0.334 nan 8.370 nan 0.000 0.427 118 R N 2.530 122.980 120.500 -0.084 0.000 2.278 118 R HA 0.245 4.585 4.340 0.001 0.000 0.322 118 R C -0.911 175.304 176.300 -0.142 0.000 1.058 118 R CA -0.799 55.231 56.100 -0.116 0.000 0.991 118 R CB 0.038 30.220 30.300 -0.197 0.000 1.140 118 R HN 0.195 nan 8.270 nan 0.000 0.518 119 L N 3.936 125.052 121.223 -0.178 0.000 2.485 119 L HA 0.154 4.495 4.340 0.001 0.000 0.279 119 L C -0.192 176.412 176.870 -0.443 0.000 1.124 119 L CA 0.682 55.353 54.840 -0.282 0.000 0.888 119 L CB 0.644 42.485 42.059 -0.363 0.000 1.217 119 L HN 0.578 nan 8.230 nan 0.000 0.464 120 E N 4.273 124.296 120.200 -0.296 0.000 2.174 120 E HA 0.215 4.566 4.350 0.001 0.000 0.282 120 E C -1.419 175.037 176.600 -0.240 0.000 0.992 120 E CA -0.552 55.689 56.400 -0.266 0.000 0.803 120 E CB 0.596 30.242 29.700 -0.089 0.000 1.090 120 E HN 0.557 nan 8.360 nan 0.000 0.396 121 Y N 3.064 123.334 120.300 -0.051 0.000 2.328 121 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 121 Y C 0.098 175.893 175.900 -0.174 0.000 1.008 121 Y CA -0.864 57.219 58.100 -0.029 0.000 1.129 121 Y CB 1.109 39.559 38.460 -0.017 0.000 1.185 121 Y HN 0.429 nan 8.280 nan 0.000 0.476 122 H N 5.488 124.681 119.070 0.205 0.000 2.762 122 H HA 0.442 4.998 4.556 0.001 0.000 0.310 122 H C -1.232 174.169 175.328 0.120 0.000 1.004 122 H CA -0.530 55.597 56.048 0.132 0.000 1.267 122 H CB 1.408 31.226 29.762 0.094 0.000 1.437 122 H HN 0.588 nan 8.280 nan 0.000 0.498 123 L N 3.093 124.426 121.223 0.184 0.000 2.381 123 L HA 0.323 4.663 4.340 0.001 0.000 0.268 123 L C -0.003 176.943 176.870 0.128 0.000 0.997 123 L CA -0.655 54.270 54.840 0.142 0.000 0.818 123 L CB 2.573 44.693 42.059 0.102 0.000 1.310 123 L HN 0.630 nan 8.230 nan 0.000 0.416 124 E N 1.559 121.832 120.200 0.122 0.000 2.277 124 E HA 0.624 4.975 4.350 0.001 0.000 0.266 124 E C -1.429 175.248 176.600 0.128 0.000 0.901 124 E CA -1.006 55.464 56.400 0.116 0.000 0.782 124 E CB 2.293 32.053 29.700 0.100 0.000 1.228 124 E HN 0.184 nan 8.360 nan 0.000 0.424 125 V N 3.753 123.752 119.914 0.143 0.000 2.427 125 V HA 0.036 4.156 4.120 0.001 0.000 0.268 125 V C 1.054 177.221 176.094 0.122 0.000 1.046 125 V CA -0.093 62.311 62.300 0.173 0.000 0.970 125 V CB 0.465 32.413 31.823 0.209 0.000 1.001 125 V HN 0.739 nan 8.190 nan 0.000 0.476 126 L N 3.560 124.847 121.223 0.107 0.000 2.249 126 L HA 0.271 4.611 4.340 0.001 0.000 0.207 126 L C 0.951 177.844 176.870 0.037 0.000 1.090 126 L CA 0.819 55.699 54.840 0.066 0.000 0.802 126 L CB 0.027 42.123 42.059 0.061 0.000 0.947 126 L HN 0.660 nan 8.230 nan 0.000 0.453 127 K N -0.399 120.021 120.400 0.034 0.000 2.622 127 K HA 0.301 4.621 4.320 0.001 0.000 0.273 127 K C -1.758 174.777 176.600 -0.108 0.000 0.957 127 K CA -0.677 55.578 56.287 -0.054 0.000 0.861 127 K CB 1.444 33.903 32.500 -0.069 0.000 1.405 127 K HN 0.156 nan 8.250 nan 0.000 0.406 128 H N 0.493 119.315 119.070 -0.414 0.000 3.087 128 H HA 0.501 5.057 4.556 0.001 0.000 0.348 128 H C -1.887 173.077 175.328 -0.608 0.000 1.092 128 H CA -0.929 54.641 56.048 -0.798 0.000 1.285 128 H CB 1.846 30.579 29.762 -1.715 0.000 1.875 128 H HN 0.509 nan 8.280 nan 0.000 0.512 129 K N 3.843 123.938 120.400 -0.507 0.000 2.690 129 K HA 0.461 4.781 4.320 0.001 0.000 0.243 129 K C 0.548 177.038 176.600 -0.184 0.000 0.982 129 K CA 0.312 56.396 56.287 -0.338 0.000 0.955 129 K CB 0.906 33.267 32.500 -0.231 0.000 1.185 129 K HN 1.146 nan 8.250 nan 0.000 0.467 130 G N 3.375 112.099 108.800 -0.128 0.000 2.565 130 G HA2 -0.337 3.624 3.960 0.001 0.000 0.295 130 G HA3 -0.337 3.624 3.960 0.001 0.000 0.295 130 G C 0.633 175.616 174.900 0.138 0.000 1.165 130 G CA 0.341 45.438 45.100 -0.006 0.000 0.977 130 G HN 0.490 nan 8.290 nan 0.000 0.546 131 M N 0.651 120.363 119.600 0.185 0.000 2.558 131 M HA 0.325 4.805 4.480 0.001 0.000 0.255 131 M C 1.368 177.918 176.300 0.417 0.000 1.113 131 M CA 0.660 56.157 55.300 0.328 0.000 1.097 131 M CB -0.482 32.271 32.600 0.255 0.000 1.426 131 M HN 0.345 nan 8.290 nan 0.000 0.488 132 I N 0.367 121.078 120.570 0.234 0.000 2.337 132 I HA 0.069 4.239 4.170 0.001 0.000 0.291 132 I C -1.067 175.122 176.117 0.121 0.000 1.046 132 I CA -0.244 61.172 61.300 0.194 0.000 1.324 132 I CB 0.329 38.367 38.000 0.064 0.000 1.409 132 I HN 0.095 nan 8.210 nan 0.000 0.494 133 W N 5.220 126.555 121.300 0.058 0.000 2.656 133 W HA 0.477 5.138 4.660 0.002 0.000 0.327 133 W C -0.188 176.361 176.519 0.051 0.000 1.041 133 W CA -0.598 56.787 57.345 0.066 0.000 1.229 133 W CB 1.255 30.738 29.460 0.039 0.000 1.397 133 W HN 0.345 nan 8.180 nan 0.000 0.479 134 Q N 3.285 123.213 119.800 0.214 0.000 2.357 134 Q HA 0.590 4.930 4.340 0.001 0.000 0.266 134 Q C -1.012 175.086 176.000 0.164 0.000 1.021 134 Q CA -0.543 55.351 55.803 0.152 0.000 0.784 134 Q CB 1.391 30.178 28.738 0.082 0.000 1.243 134 Q HN 0.499 nan 8.270 nan 0.000 0.465 135 V N 0.404 120.411 119.914 0.154 0.000 2.960 135 V HA 1.063 5.183 4.120 0.001 0.000 0.315 135 V C -0.220 175.940 176.094 0.110 0.000 1.087 135 V CA -0.395 61.987 62.300 0.138 0.000 0.982 135 V CB 1.804 33.705 31.823 0.130 0.000 1.039 135 V HN 0.739 nan 8.190 nan 0.000 0.437 136 G N -0.275 108.587 108.800 0.103 0.000 2.733 136 G HA2 0.891 4.852 3.960 0.001 0.000 0.297 136 G HA3 0.891 4.852 3.960 0.001 0.000 0.297 136 G C -0.454 174.505 174.900 0.099 0.000 1.422 136 G CA 0.016 45.171 45.100 0.092 0.000 0.942 136 G HN 1.667 nan 8.290 nan 0.000 0.510 137 G N -0.685 108.176 108.800 0.102 0.000 2.435 137 G HA2 0.822 4.782 3.960 0.001 0.000 0.228 137 G HA3 0.822 4.782 3.960 0.001 0.000 0.228 137 G C -0.433 174.542 174.900 0.124 0.000 1.198 137 G CA 0.940 46.111 45.100 0.120 0.000 0.948 137 G HN 1.722 nan 8.290 nan 0.000 0.487 138 T N -2.539 112.116 114.554 0.169 0.000 2.841 138 T HA 0.849 5.199 4.350 0.001 0.000 0.296 138 T C -0.637 174.217 174.700 0.257 0.000 1.166 138 T CA 0.129 62.331 62.100 0.169 0.000 1.007 138 T CB 1.710 70.640 68.868 0.102 0.000 1.253 138 T HN 2.087 nan 8.240 nan 0.000 0.511 139 A N 0.954 123.915 122.820 0.236 0.000 2.331 139 A HA 0.758 5.079 4.320 0.001 0.000 0.320 139 A C -0.578 177.112 177.584 0.176 0.000 1.138 139 A CA -0.768 51.420 52.037 0.252 0.000 0.790 139 A CB 1.158 20.329 19.000 0.285 0.000 1.206 139 A HN 0.794 nan 8.150 nan 0.000 0.470 140 Q N 0.587 120.479 119.800 0.154 0.000 2.394 140 Q HA 0.658 4.998 4.340 0.001 0.000 0.273 140 Q C -1.446 174.576 176.000 0.037 0.000 1.089 140 Q CA -0.879 54.986 55.803 0.103 0.000 0.812 140 Q CB 3.011 31.826 28.738 0.129 0.000 1.353 140 Q HN 0.476 nan 8.270 nan 0.000 0.438 141 V N 2.152 122.081 119.914 0.024 0.000 2.443 141 V HA 0.153 4.274 4.120 0.001 0.000 0.293 141 V C -0.502 175.588 176.094 -0.006 0.000 1.021 141 V CA -0.482 61.815 62.300 -0.005 0.000 0.848 141 V CB 1.511 33.337 31.823 0.005 0.000 0.998 141 V HN 0.936 nan 8.190 nan 0.000 0.424 142 D N 4.506 124.891 120.400 -0.024 0.000 2.697 142 D HA -0.168 4.472 4.640 0.001 0.000 0.238 142 D C 1.303 177.597 176.300 -0.011 0.000 1.152 142 D CA 1.991 55.977 54.000 -0.023 0.000 0.666 142 D CB -1.022 39.766 40.800 -0.020 0.000 1.037 142 D HN 1.521 nan 8.370 nan 0.000 0.423 143 G N -0.172 108.625 108.800 -0.004 0.000 2.189 143 G HA2 -0.376 3.585 3.960 0.001 0.000 0.267 143 G HA3 -0.376 3.585 3.960 0.001 0.000 0.267 143 G C 0.404 175.297 174.900 -0.011 0.000 0.975 143 G CA 0.882 45.977 45.100 -0.008 0.000 0.644 143 G HN 0.614 nan 8.290 nan 0.000 0.537 144 K N 0.132 120.534 120.400 0.003 0.000 2.182 144 K HA 0.561 4.882 4.320 0.001 0.000 0.262 144 K C 0.271 176.887 176.600 0.026 0.000 0.957 144 K CA -0.894 55.400 56.287 0.011 0.000 0.842 144 K CB 2.546 35.057 32.500 0.018 0.000 1.099 144 K HN -0.004 nan 8.250 nan 0.000 0.438 145 V N 3.831 123.760 119.914 0.025 0.000 2.446 145 V HA -0.040 4.081 4.120 0.001 0.000 0.276 145 V C 1.015 177.154 176.094 0.074 0.000 1.030 145 V CA 0.196 62.524 62.300 0.046 0.000 1.033 145 V CB 0.987 32.830 31.823 0.033 0.000 0.993 145 V HN 0.679 nan 8.190 nan 0.000 0.477 146 V N 4.280 124.256 119.914 0.104 0.000 3.125 146 V HA 0.467 4.588 4.120 0.001 0.000 0.249 146 V C 0.780 176.989 176.094 0.192 0.000 1.113 146 V CA 1.332 63.715 62.300 0.138 0.000 1.106 146 V CB 0.668 32.574 31.823 0.140 0.000 0.768 146 V HN 0.959 nan 8.190 nan 0.000 0.468 147 A N -0.507 122.422 122.820 0.182 0.000 2.612 147 A HA 0.768 5.089 4.320 0.001 0.000 0.293 147 A C -1.274 176.378 177.584 0.112 0.000 1.075 147 A CA -0.605 51.543 52.037 0.185 0.000 0.680 147 A CB 1.493 20.693 19.000 0.334 0.000 1.279 147 A HN 0.228 nan 8.150 nan 0.000 0.411 148 E N -0.568 119.650 120.200 0.030 0.000 2.317 148 E HA 0.759 5.110 4.350 0.001 0.000 0.270 148 E C -0.634 175.958 176.600 -0.013 0.000 0.885 148 E CA -0.676 55.738 56.400 0.023 0.000 0.760 148 E CB 2.503 32.203 29.700 0.000 0.000 1.227 148 E HN 1.422 nan 8.360 nan 0.000 0.434 149 A N 2.000 124.839 122.820 0.030 0.000 2.583 149 A HA 0.515 4.835 4.320 0.001 0.000 0.292 149 A C -1.648 175.974 177.584 0.063 0.000 1.045 149 A CA -0.802 51.253 52.037 0.030 0.000 0.672 149 A CB 1.521 20.556 19.000 0.058 0.000 1.283 149 A HN 0.540 nan 8.150 nan 0.000 0.419 150 E N -0.126 120.114 120.200 0.067 0.000 2.293 150 E HA 0.639 4.989 4.350 0.001 0.000 0.270 150 E C -1.536 175.135 176.600 0.119 0.000 0.879 150 E CA -0.738 55.712 56.400 0.084 0.000 0.756 150 E CB 2.552 32.289 29.700 0.063 0.000 1.208 150 E HN 0.863 nan 8.360 nan 0.000 0.428 151 L N -0.819 120.489 121.223 0.141 0.000 2.540 151 L HA 0.649 4.990 4.340 0.001 0.000 0.256 151 L C -1.232 175.734 176.870 0.160 0.000 1.001 151 L CA -0.904 54.056 54.840 0.200 0.000 0.843 151 L CB 1.769 44.022 42.059 0.324 0.000 1.436 151 L HN 0.352 nan 8.230 nan 0.000 0.410 152 K N 1.292 121.800 120.400 0.180 0.000 2.426 152 K HA 0.930 5.251 4.320 0.001 0.000 0.254 152 K C -1.290 175.395 176.600 0.142 0.000 0.936 152 K CA -0.307 56.069 56.287 0.149 0.000 0.801 152 K CB 1.914 34.491 32.500 0.129 0.000 1.139 152 K HN 1.082 nan 8.250 nan 0.000 0.424 153 A N 4.023 126.909 122.820 0.110 0.000 2.387 153 A HA 0.801 5.121 4.320 0.001 0.000 0.298 153 A C -1.348 176.334 177.584 0.163 0.000 1.165 153 A CA -0.962 51.117 52.037 0.070 0.000 0.814 153 A CB 1.618 20.561 19.000 -0.094 0.000 1.357 153 A HN 0.790 nan 8.150 nan 0.000 0.443 154 M N 0.982 120.685 119.600 0.171 0.000 2.386 154 M HA 0.579 5.059 4.480 0.001 0.000 0.293 154 M C -2.052 174.379 176.300 0.218 0.000 1.120 154 M CA -0.462 54.965 55.300 0.212 0.000 0.909 154 M CB 1.345 34.054 32.600 0.182 0.000 1.661 154 M HN 0.600 nan 8.290 nan 0.000 0.452 155 I N 3.983 124.693 120.570 0.233 0.000 2.331 155 I HA 0.640 4.810 4.170 0.001 0.000 0.292 155 I C -0.130 176.129 176.117 0.238 0.000 0.998 155 I CA -0.401 61.036 61.300 0.228 0.000 1.267 155 I CB 1.461 39.636 38.000 0.292 0.000 1.386 155 I HN 0.799 nan 8.210 nan 0.000 0.476 156 A N 5.766 128.715 122.820 0.215 0.000 2.469 156 A HA 0.604 4.924 4.320 0.001 0.000 0.299 156 A C -0.561 177.102 177.584 0.131 0.000 1.098 156 A CA -0.717 51.435 52.037 0.192 0.000 0.737 156 A CB 1.361 20.506 19.000 0.242 0.000 1.312 156 A HN 0.559 nan 8.150 nan 0.000 0.414 157 E N 0.288 120.547 120.200 0.099 0.000 2.415 157 E HA 0.094 4.445 4.350 0.001 0.000 0.262 157 E C 0.717 177.346 176.600 0.048 0.000 1.038 157 E CA 0.030 56.459 56.400 0.049 0.000 0.921 157 E CB 0.739 30.463 29.700 0.040 0.000 0.950 157 E HN 0.619 nan 8.360 nan 0.000 0.438 158 R N 1.566 122.071 120.500 0.007 0.000 2.189 158 R HA -0.054 4.286 4.340 0.001 0.000 0.218 158 R C 0.053 176.360 176.300 0.011 0.000 1.074 158 R CA 0.450 56.550 56.100 -0.000 0.000 0.991 158 R CB 0.116 30.393 30.300 -0.038 0.000 0.883 158 R HN 0.683 nan 8.270 nan 0.000 0.457 159 E N 0.000 120.206 120.200 0.010 0.000 2.725 159 E HA 0.000 4.350 4.350 0.001 0.000 0.291 159 E CA 0.000 56.406 56.400 0.010 0.000 0.976 159 E CB 0.000 29.713 29.700 0.022 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440