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 3dp0_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 0.000 176.936 176.870 0.111 0.000 1.165 8 L CA 0.000 54.934 54.840 0.156 0.000 0.813 8 L CB 0.000 42.164 42.059 0.175 0.000 0.961 9 Q N 1.936 121.753 119.800 0.027 0.000 2.306 9 Q HA 0.368 4.708 4.340 0.001 0.000 0.175 9 Q C -0.018 175.940 176.000 -0.069 0.000 1.107 9 Q CA 0.356 56.078 55.803 -0.135 0.000 1.170 9 Q CB 0.484 28.990 28.738 -0.387 0.000 1.376 9 Q HN 0.603 nan 8.270 nan 0.000 0.618 10 S N -1.715 113.869 115.700 -0.193 0.000 2.787 10 S HA 0.110 4.581 4.470 0.001 0.000 0.255 10 S C -0.543 173.975 174.600 -0.137 0.000 1.051 10 S CA -0.209 57.976 58.200 -0.026 0.000 1.124 10 S CB 0.426 63.631 63.200 0.008 0.000 1.104 10 S HN 0.446 nan 8.310 nan 0.000 0.623 11 Q N 0.865 120.378 119.800 -0.480 0.000 2.309 11 Q HA 0.484 4.824 4.340 0.001 0.000 0.270 11 Q C -1.942 173.600 176.000 -0.763 0.000 1.023 11 Q CA -0.145 55.391 55.803 -0.445 0.000 0.758 11 Q CB 1.417 29.980 28.738 -0.292 0.000 1.247 11 Q HN 0.385 nan 8.270 nan 0.000 0.455 12 F N 2.365 122.123 119.950 -0.320 0.000 2.565 12 F HA 0.541 5.068 4.527 0.000 0.000 0.313 12 F C -0.292 175.355 175.800 -0.255 0.000 1.091 12 F CA -0.659 57.246 58.000 -0.158 0.000 0.915 12 F CB 1.282 40.247 39.000 -0.057 0.000 1.208 12 F HN 0.340 nan 8.300 nan 0.000 0.453 13 F N 1.666 121.884 119.950 0.447 0.000 2.518 13 F HA 0.399 4.927 4.527 0.000 0.000 0.338 13 F C 1.417 177.259 175.800 0.070 0.000 1.065 13 F CA -0.769 57.324 58.000 0.154 0.000 1.012 13 F CB 0.424 39.477 39.000 0.088 0.000 1.297 13 F HN 0.384 nan 8.300 nan 0.000 0.489 14 I N 1.372 122.046 120.570 0.173 0.000 2.236 14 I HA -0.312 3.858 4.170 0.001 0.000 0.249 14 I C 2.304 178.454 176.117 0.055 0.000 1.102 14 I CA 1.846 63.185 61.300 0.064 0.000 1.365 14 I CB -0.717 37.306 38.000 0.038 0.000 1.051 14 I HN 0.723 nan 8.210 nan 0.000 0.420 15 E N -1.174 119.027 120.200 0.002 0.000 2.110 15 E HA -0.290 4.061 4.350 0.001 0.000 0.193 15 E C 1.938 178.508 176.600 -0.050 0.000 0.988 15 E CA 1.989 58.331 56.400 -0.097 0.000 0.804 15 E CB -0.779 28.775 29.700 -0.242 0.000 0.745 15 E HN 0.666 nan 8.360 nan 0.000 0.458 16 H N 0.725 119.974 119.070 0.298 0.000 2.372 16 H HA 0.125 4.682 4.556 0.002 0.000 0.301 16 H C 2.162 177.768 175.328 0.462 0.000 1.065 16 H CA 1.222 57.566 56.048 0.492 0.000 1.364 16 H CB 0.002 30.069 29.762 0.509 0.000 1.406 16 H HN 0.058 nan 8.280 nan 0.000 0.521 17 I N 0.251 121.028 120.570 0.346 0.000 2.335 17 I HA -0.235 3.936 4.170 0.001 0.000 0.251 17 I C 1.625 177.834 176.117 0.153 0.000 1.129 17 I CA 0.623 62.040 61.300 0.196 0.000 1.402 17 I CB -0.072 37.904 38.000 -0.040 0.000 1.069 17 I HN 0.213 nan 8.210 nan 0.000 0.424 18 L N 0.302 121.595 121.223 0.118 0.000 2.083 18 L HA -0.205 4.136 4.340 0.001 0.000 0.209 18 L C 2.409 179.302 176.870 0.038 0.000 1.083 18 L CA 1.847 56.725 54.840 0.062 0.000 0.752 18 L CB -0.845 41.241 42.059 0.046 0.000 0.899 18 L HN 0.314 nan 8.230 nan 0.000 0.433 19 Q N -1.677 118.173 119.800 0.084 0.000 2.432 19 Q HA -0.025 4.315 4.340 0.001 0.000 0.205 19 Q C 1.477 177.367 176.000 -0.185 0.000 0.945 19 Q CA 0.492 56.285 55.803 -0.017 0.000 0.924 19 Q CB 0.449 29.226 28.738 0.066 0.000 1.016 19 Q HN 0.390 nan 8.270 nan 0.000 0.503 20 I N -0.357 120.138 120.570 -0.125 0.000 3.136 20 I HA 0.068 4.238 4.170 0.001 0.000 0.262 20 I C 0.923 176.831 176.117 -0.349 0.000 1.132 20 I CA 0.421 61.508 61.300 -0.355 0.000 1.450 20 I CB -0.409 37.443 38.000 -0.246 0.000 1.315 20 I HN 0.092 nan 8.210 nan 0.000 0.460 21 L N 3.416 124.587 121.223 -0.086 0.000 2.417 21 L HA 0.146 4.487 4.340 0.001 0.000 0.268 21 L C -1.226 175.635 176.870 -0.015 0.000 1.158 21 L CA -0.942 53.884 54.840 -0.024 0.000 0.819 21 L CB 0.496 42.592 42.059 0.063 0.000 1.112 21 L HN 0.019 nan 8.230 nan 0.000 0.458 22 P HA 0.009 nan 4.420 nan 0.000 0.251 22 P C -0.110 177.128 177.300 -0.104 0.000 1.223 22 P CA 0.228 63.262 63.100 -0.110 0.000 0.796 22 P CB 0.193 31.762 31.700 -0.218 0.000 1.068 23 H N 0.678 119.691 119.070 -0.096 0.000 2.764 23 H HA 0.335 4.891 4.556 0.000 0.000 0.341 23 H C 1.048 176.349 175.328 -0.045 0.000 1.072 23 H CA 0.474 56.478 56.048 -0.073 0.000 1.444 23 H CB 0.409 30.128 29.762 -0.071 0.000 1.458 23 H HN -0.099 nan 8.280 nan 0.000 0.572 24 R N 1.117 121.656 120.500 0.065 0.000 2.950 24 R HA 0.218 4.559 4.340 0.001 0.000 0.253 24 R C -0.783 175.567 176.300 0.083 0.000 1.168 24 R CA -1.315 54.827 56.100 0.070 0.000 1.014 24 R CB 0.931 31.258 30.300 0.046 0.000 1.228 24 R HN 0.652 nan 8.270 nan 0.000 0.487 25 Y N 3.560 123.860 120.300 0.000 0.000 2.712 25 Y HA 0.042 4.594 4.550 0.004 0.000 0.333 25 Y C -1.174 174.718 175.900 -0.014 0.000 1.225 25 Y CA -0.376 57.721 58.100 -0.004 0.000 1.499 25 Y CB 0.591 39.046 38.460 -0.008 0.000 1.288 25 Y HN 0.282 nan 8.280 nan 0.000 0.575 26 P HA 0.160 nan 4.420 nan 0.000 0.240 26 P C -0.511 176.550 177.300 -0.398 0.000 1.854 26 P CA 0.112 62.605 63.100 -1.013 0.000 1.081 26 P CB 0.359 31.344 31.700 -1.191 0.000 1.646 27 M N -0.393 119.098 119.600 -0.182 0.000 2.340 27 M HA 0.192 4.672 4.480 0.001 0.000 0.345 27 M C 0.032 176.345 176.300 0.023 0.000 1.008 27 M CA -0.526 54.736 55.300 -0.062 0.000 0.987 27 M CB 0.456 33.045 32.600 -0.018 0.000 1.598 27 M HN 0.023 nan 8.290 nan 0.000 0.569 28 L N 2.210 123.444 121.223 0.019 0.000 2.268 28 L HA 0.333 4.674 4.340 0.001 0.000 0.289 28 L C -0.039 176.829 176.870 -0.005 0.000 1.064 28 L CA 0.462 55.313 54.840 0.018 0.000 0.824 28 L CB 0.063 42.151 42.059 0.048 0.000 1.202 28 L HN 0.233 nan 8.230 nan 0.000 0.433 29 L N 6.159 127.363 121.223 -0.031 0.000 3.062 29 L HA 0.370 4.711 4.340 0.001 0.000 0.255 29 L C -0.656 176.263 176.870 0.082 0.000 1.274 29 L CA -0.278 54.593 54.840 0.051 0.000 1.047 29 L CB 0.225 42.356 42.059 0.120 0.000 1.402 29 L HN 0.331 nan 8.230 nan 0.000 0.550 30 V N -1.119 118.791 119.914 -0.007 0.000 2.525 30 V HA 0.261 4.382 4.120 0.001 0.000 0.299 30 V C -0.038 175.986 176.094 -0.116 0.000 1.034 30 V CA -0.513 61.778 62.300 -0.015 0.000 0.863 30 V CB 2.183 33.936 31.823 -0.116 0.000 0.999 30 V HN 0.119 nan 8.190 nan 0.000 0.423 31 D N 2.774 123.050 120.400 -0.207 0.000 2.277 31 D HA 0.133 4.773 4.640 0.001 0.000 0.209 31 D C 0.829 176.919 176.300 -0.351 0.000 0.970 31 D CA 0.601 54.449 54.000 -0.254 0.000 0.874 31 D CB 1.033 41.670 40.800 -0.271 0.000 0.982 31 D HN 0.462 nan 8.370 nan 0.000 0.504 32 R N 0.302 120.468 120.500 -0.556 0.000 2.594 32 R HA 0.286 4.627 4.340 0.001 0.000 0.265 32 R C -1.795 174.247 176.300 -0.430 0.000 1.070 32 R CA -0.539 55.251 56.100 -0.517 0.000 0.909 32 R CB 1.637 31.565 30.300 -0.621 0.000 1.243 32 R HN -0.234 nan 8.270 nan 0.000 0.455 33 I N 4.072 124.445 120.570 -0.329 0.000 2.312 33 I HA 0.176 4.347 4.170 0.001 0.000 0.290 33 I C 1.397 177.443 176.117 -0.117 0.000 1.008 33 I CA -0.306 60.870 61.300 -0.206 0.000 1.226 33 I CB 1.214 39.095 38.000 -0.199 0.000 1.371 33 I HN 0.875 nan 8.210 nan 0.000 0.468 34 T N 1.256 115.784 114.554 -0.043 0.000 3.037 34 T HA 0.211 4.562 4.350 0.001 0.000 0.251 34 T C 0.527 175.221 174.700 -0.009 0.000 1.079 34 T CA 0.110 62.193 62.100 -0.028 0.000 1.067 34 T CB 0.782 69.666 68.868 0.028 0.000 0.948 34 T HN 0.613 nan 8.240 nan 0.000 0.496 35 E N -0.206 120.009 120.200 0.024 0.000 2.352 35 E HA 0.610 4.961 4.350 0.001 0.000 0.280 35 E C -2.307 174.352 176.600 0.098 0.000 0.930 35 E CA -0.863 55.567 56.400 0.050 0.000 0.765 35 E CB 2.505 32.226 29.700 0.035 0.000 1.219 35 E HN 0.287 nan 8.360 nan 0.000 0.434 36 L N 3.020 124.319 121.223 0.128 0.000 2.543 36 L HA 0.427 4.767 4.340 0.001 0.000 0.265 36 L C -1.853 175.094 176.870 0.128 0.000 0.945 36 L CA -0.211 54.725 54.840 0.160 0.000 0.869 36 L CB 1.833 44.062 42.059 0.284 0.000 1.294 36 L HN 0.551 nan 8.230 nan 0.000 0.405 37 Q N 4.226 124.087 119.800 0.103 0.000 2.363 37 Q HA 0.541 4.881 4.340 0.001 0.000 0.265 37 Q C -0.168 175.877 176.000 0.075 0.000 1.032 37 Q CA -0.698 55.155 55.803 0.083 0.000 0.746 37 Q CB 2.146 30.927 28.738 0.073 0.000 1.237 37 Q HN 0.822 nan 8.270 nan 0.000 0.475 38 A N 2.951 125.811 122.820 0.065 0.000 2.598 38 A HA -0.110 4.211 4.320 0.001 0.000 0.239 38 A C 0.458 178.076 177.584 0.057 0.000 1.032 38 A CA 0.869 52.933 52.037 0.045 0.000 0.760 38 A CB -0.398 18.620 19.000 0.031 0.000 0.946 38 A HN 1.077 nan 8.150 nan 0.000 0.512 39 N N 0.406 119.153 118.700 0.078 0.000 2.732 39 N HA -0.277 4.463 4.740 0.001 0.000 0.250 39 N C 0.740 176.303 175.510 0.088 0.000 1.097 39 N CA 1.973 55.062 53.050 0.065 0.000 0.812 39 N CB -0.827 37.649 38.487 -0.018 0.000 1.148 39 N HN 0.860 nan 8.380 nan 0.000 0.572 40 Q N -0.961 118.899 119.800 0.100 0.000 2.546 40 Q HA 0.212 4.552 4.340 0.001 0.000 0.203 40 Q C -0.162 175.900 176.000 0.104 0.000 0.740 40 Q CA 0.537 56.398 55.803 0.097 0.000 0.879 40 Q CB 0.639 29.424 28.738 0.078 0.000 1.265 40 Q HN 0.416 nan 8.270 nan 0.000 0.585 41 K N -0.401 120.057 120.400 0.096 0.000 2.578 41 K HA 0.706 5.026 4.320 0.001 0.000 0.287 41 K C -1.550 175.105 176.600 0.091 0.000 1.010 41 K CA -0.748 55.597 56.287 0.097 0.000 0.889 41 K CB 2.124 34.682 32.500 0.096 0.000 1.514 41 K HN 0.110 nan 8.250 nan 0.000 0.424 42 I N 0.606 121.228 120.570 0.086 0.000 2.841 42 I HA 0.533 4.704 4.170 0.001 0.000 0.298 42 I C -1.832 174.305 176.117 0.034 0.000 1.304 42 I CA -1.064 60.280 61.300 0.073 0.000 1.019 42 I CB 2.409 40.459 38.000 0.083 0.000 1.282 42 I HN 0.496 nan 8.210 nan 0.000 0.432 43 V N 6.336 126.248 119.914 -0.003 0.000 2.569 43 V HA 0.904 5.025 4.120 0.001 0.000 0.301 43 V C -0.167 175.900 176.094 -0.046 0.000 1.044 43 V CA -0.144 62.090 62.300 -0.109 0.000 0.874 43 V CB 1.036 32.761 31.823 -0.164 0.000 1.002 43 V HN 0.884 nan 8.190 nan 0.000 0.424 44 A N 4.537 127.356 122.820 -0.003 0.000 2.504 44 A HA 1.115 5.436 4.320 0.001 0.000 0.285 44 A C -1.438 176.222 177.584 0.126 0.000 1.261 44 A CA -0.639 51.423 52.037 0.042 0.000 0.741 44 A CB 2.277 21.284 19.000 0.013 0.000 1.327 44 A HN 1.626 nan 8.150 nan 0.000 0.441 45 Y N -1.755 118.499 120.300 -0.076 0.000 2.677 45 Y HA 0.747 5.297 4.550 0.001 0.000 0.334 45 Y C -1.133 174.664 175.900 -0.171 0.000 1.196 45 Y CA -0.968 56.973 58.100 -0.265 0.000 1.059 45 Y CB 1.235 39.553 38.460 -0.236 0.000 1.315 45 Y HN 0.732 nan 8.280 nan 0.000 0.455 46 K N 2.581 122.889 120.400 -0.152 0.000 2.471 46 K HA 0.427 4.748 4.320 0.001 0.000 0.252 46 K C -1.540 175.044 176.600 -0.025 0.000 0.938 46 K CA -0.785 55.443 56.287 -0.099 0.000 0.796 46 K CB 1.261 33.752 32.500 -0.016 0.000 1.161 46 K HN 0.860 nan 8.250 nan 0.000 0.425 47 N N 3.636 122.357 118.700 0.035 0.000 2.520 47 N HA 0.195 4.936 4.740 0.001 0.000 0.273 47 N C -0.462 175.023 175.510 -0.042 0.000 1.155 47 N CA -0.109 52.970 53.050 0.048 0.000 0.967 47 N CB 0.586 39.133 38.487 0.099 0.000 1.092 47 N HN 0.453 nan 8.380 nan 0.000 0.457 48 I N 1.240 121.770 120.570 -0.067 0.000 2.321 48 I HA 0.235 4.405 4.170 0.001 0.000 0.291 48 I C 0.883 177.046 176.117 0.076 0.000 0.998 48 I CA -0.280 60.985 61.300 -0.059 0.000 1.227 48 I CB 0.637 38.556 38.000 -0.135 0.000 1.368 48 I HN 0.289 nan 8.210 nan 0.000 0.466 49 T N 4.351 119.011 114.554 0.176 0.000 2.916 49 T HA 0.368 4.718 4.350 0.001 0.000 0.292 49 T C 0.643 175.514 174.700 0.285 0.000 1.055 49 T CA -0.412 61.801 62.100 0.187 0.000 1.009 49 T CB 1.125 70.084 68.868 0.151 0.000 1.118 49 T HN 0.354 nan 8.240 nan 0.000 0.497 50 F N 3.199 123.175 119.950 0.044 0.000 2.216 50 F HA 0.108 4.635 4.527 -0.001 0.000 0.300 50 F C 1.762 177.683 175.800 0.201 0.000 1.085 50 F CA 1.180 59.178 58.000 -0.005 0.000 1.326 50 F CB -0.150 38.810 39.000 -0.067 0.000 1.027 50 F HN 0.610 nan 8.300 nan 0.000 0.497 51 N N 1.686 120.511 118.700 0.208 0.000 2.585 51 N HA -0.082 4.658 4.740 0.001 0.000 0.213 51 N C -1.014 174.564 175.510 0.115 0.000 1.385 51 N CA 0.300 53.431 53.050 0.135 0.000 0.871 51 N CB -0.629 37.948 38.487 0.150 0.000 1.154 51 N HN 0.411 nan 8.380 nan 0.000 0.474 52 E N -0.876 119.406 120.200 0.136 0.000 2.158 52 E HA 0.034 4.385 4.350 0.001 0.000 0.271 52 E C -0.036 176.557 176.600 -0.012 0.000 0.911 52 E CA -0.537 55.918 56.400 0.092 0.000 0.767 52 E CB 1.516 31.256 29.700 0.067 0.000 1.120 52 E HN 0.149 nan 8.360 nan 0.000 0.405 53 D N 2.219 122.615 120.400 -0.007 0.000 2.158 53 D HA -0.193 4.448 4.640 0.001 0.000 0.197 53 D C 1.646 177.872 176.300 -0.124 0.000 0.995 53 D CA 0.992 54.969 54.000 -0.037 0.000 0.846 53 D CB 0.152 40.962 40.800 0.015 0.000 0.941 53 D HN 0.301 nan 8.370 nan 0.000 0.456 54 V N -0.545 119.224 119.914 -0.242 0.000 2.546 54 V HA -0.230 3.891 4.120 0.001 0.000 0.254 54 V C 1.798 177.693 176.094 -0.333 0.000 1.076 54 V CA 1.610 63.697 62.300 -0.355 0.000 1.087 54 V CB -0.661 30.841 31.823 -0.536 0.000 0.674 54 V HN 0.290 nan 8.190 nan 0.000 0.470 55 F N -0.010 119.854 119.950 -0.144 0.000 2.604 55 F HA 0.002 4.529 4.527 -0.001 0.000 0.298 55 F C 2.222 177.936 175.800 -0.142 0.000 1.131 55 F CA 0.734 58.639 58.000 -0.157 0.000 1.457 55 F CB -0.275 38.555 39.000 -0.283 0.000 1.095 55 F HN 0.239 nan 8.300 nan 0.000 0.574 56 N N 0.229 118.937 118.700 0.014 0.000 2.364 56 N HA -0.086 4.655 4.740 0.001 0.000 0.183 56 N C 1.869 177.403 175.510 0.039 0.000 1.022 56 N CA 1.331 54.393 53.050 0.021 0.000 0.883 56 N CB -0.191 38.296 38.487 0.000 0.000 0.965 56 N HN 0.337 nan 8.380 nan 0.000 0.438 57 G N -2.164 106.639 108.800 0.005 0.000 3.528 57 G HA2 -0.010 3.951 3.960 0.001 0.000 0.266 57 G HA3 -0.010 3.951 3.960 0.001 0.000 0.266 57 G C -0.076 174.758 174.900 -0.109 0.000 1.004 57 G CA -0.089 45.007 45.100 -0.007 0.000 0.853 57 G HN 0.273 nan 8.290 nan 0.000 0.501 58 H N -0.163 118.730 119.070 -0.295 0.000 2.514 58 H HA 0.462 5.018 4.556 0.000 0.000 0.226 58 H C -1.522 173.592 175.328 -0.357 0.000 1.421 58 H CA -0.438 55.100 56.048 -0.850 0.000 1.394 58 H CB -0.101 29.207 29.762 -0.757 0.000 1.701 58 H HN 0.057 nan 8.280 nan 0.000 0.515 59 F N 0.725 120.769 119.950 0.155 0.000 2.629 59 F HA 0.411 4.939 4.527 0.001 0.000 0.316 59 F C -2.100 173.753 175.800 0.089 0.000 1.081 59 F CA -2.624 55.401 58.000 0.042 0.000 0.954 59 F CB 0.956 39.914 39.000 -0.070 0.000 1.337 59 F HN 0.179 nan 8.300 nan 0.000 0.474 60 P HA 0.031 nan 4.420 nan 0.000 0.260 60 P C -0.256 177.146 177.300 0.171 0.000 1.172 60 P CA 0.859 64.072 63.100 0.188 0.000 0.760 60 P CB 0.149 31.933 31.700 0.140 0.000 0.773 61 N N 0.416 119.218 118.700 0.170 0.000 2.753 61 N HA -0.231 4.510 4.740 0.001 0.000 0.251 61 N C 0.067 175.649 175.510 0.120 0.000 1.097 61 N CA 1.239 54.364 53.050 0.126 0.000 0.786 61 N CB -1.054 37.480 38.487 0.077 0.000 1.137 61 N HN 0.424 nan 8.380 nan 0.000 0.566 62 K N 0.084 120.591 120.400 0.178 0.000 3.098 62 K HA 0.208 4.529 4.320 0.001 0.000 0.204 62 K C -2.851 173.899 176.600 0.250 0.000 1.210 62 K CA -1.058 55.333 56.287 0.173 0.000 0.899 62 K CB 0.981 33.567 32.500 0.143 0.000 1.176 62 K HN -0.129 nan 8.250 nan 0.000 0.585 63 P HA 0.141 nan 4.420 nan 0.000 0.267 63 P C -0.594 176.822 177.300 0.194 0.000 1.209 63 P CA 0.145 63.311 63.100 0.111 0.000 0.763 63 P CB 0.646 32.196 31.700 -0.249 0.000 0.816 64 I N 4.025 124.896 120.570 0.503 0.000 2.548 64 I HA 0.198 4.369 4.170 0.001 0.000 0.287 64 I C -0.069 176.446 176.117 0.664 0.000 1.103 64 I CA -1.051 60.567 61.300 0.531 0.000 1.049 64 I CB 1.745 40.026 38.000 0.469 0.000 1.232 64 I HN 0.166 nan 8.210 nan 0.000 0.429 65 F N 8.620 128.822 119.950 0.420 0.000 2.541 65 F HA 0.261 4.788 4.527 -0.000 0.000 0.378 65 F C -1.887 173.838 175.800 -0.125 0.000 1.068 65 F CA -1.728 56.338 58.000 0.110 0.000 1.199 65 F CB 0.420 39.506 39.000 0.144 0.000 1.091 65 F HN 0.216 nan 8.300 nan 0.000 0.555 66 P HA 0.017 nan 4.420 nan 0.000 0.261 66 P C 0.678 177.633 177.300 -0.575 0.000 1.183 66 P CA 0.632 63.191 63.100 -0.902 0.000 0.761 66 P CB 0.706 31.763 31.700 -1.072 0.000 0.785 67 G N 3.101 111.584 108.800 -0.528 0.000 2.476 67 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 67 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 67 G C 1.409 176.177 174.900 -0.220 0.000 1.164 67 G CA 1.162 45.815 45.100 -0.746 0.000 0.768 67 G HN 0.489 nan 8.290 nan 0.000 0.560 68 V N -0.682 119.115 119.914 -0.196 0.000 2.469 68 V HA -0.063 4.058 4.120 0.001 0.000 0.251 68 V C 2.650 178.702 176.094 -0.071 0.000 1.064 68 V CA 1.651 63.929 62.300 -0.037 0.000 1.066 68 V CB -0.539 31.224 31.823 -0.100 0.000 0.667 68 V HN 0.340 nan 8.190 nan 0.000 0.461 69 L N -0.598 120.483 121.223 -0.238 0.000 2.217 69 L HA 0.019 4.360 4.340 0.001 0.000 0.211 69 L C 2.608 179.505 176.870 0.045 0.000 1.107 69 L CA 1.388 56.083 54.840 -0.242 0.000 0.783 69 L CB -0.378 41.262 42.059 -0.698 0.000 0.919 69 L HN 0.298 nan 8.230 nan 0.000 0.442 70 I N -0.923 119.746 120.570 0.165 0.000 2.315 70 I HA -0.226 3.945 4.170 0.001 0.000 0.248 70 I C 2.407 178.716 176.117 0.320 0.000 1.117 70 I CA 0.863 62.419 61.300 0.426 0.000 1.404 70 I CB -0.222 38.056 38.000 0.463 0.000 1.071 70 I HN 0.022 nan 8.210 nan 0.000 0.419 71 V N 0.822 120.892 119.914 0.260 0.000 2.358 71 V HA -0.264 3.856 4.120 0.001 0.000 0.246 71 V C 2.535 178.754 176.094 0.209 0.000 1.047 71 V CA 2.083 64.518 62.300 0.224 0.000 1.035 71 V CB -0.652 31.288 31.823 0.195 0.000 0.658 71 V HN 0.411 nan 8.190 nan 0.000 0.452 72 E N 1.305 121.612 120.200 0.178 0.000 2.085 72 E HA -0.172 4.178 4.350 0.001 0.000 0.194 72 E C 2.176 178.770 176.600 -0.010 0.000 0.994 72 E CA 1.842 58.350 56.400 0.180 0.000 0.801 72 E CB -0.844 28.917 29.700 0.102 0.000 0.743 72 E HN 0.478 nan 8.360 nan 0.000 0.453 73 G N -0.094 108.664 108.800 -0.070 0.000 2.408 73 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 73 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 73 G C 1.607 175.947 174.900 -0.934 0.000 1.150 73 G CA 0.928 45.773 45.100 -0.424 0.000 0.776 73 G HN 0.266 nan 8.290 nan 0.000 0.542 74 M N 0.709 119.957 119.600 -0.587 0.000 2.175 74 M HA 0.075 4.555 4.480 0.001 0.000 0.264 74 M C 3.020 179.172 176.300 -0.247 0.000 1.063 74 M CA 1.198 56.260 55.300 -0.396 0.000 1.119 74 M CB -0.119 32.460 32.600 -0.035 0.000 1.377 74 M HN 0.303 nan 8.290 nan 0.000 0.415 75 A N 0.186 122.903 122.820 -0.172 0.000 1.902 75 A HA -0.206 4.115 4.320 0.001 0.000 0.217 75 A C 1.994 179.397 177.584 -0.302 0.000 1.181 75 A CA 1.516 53.394 52.037 -0.265 0.000 0.623 75 A CB -0.672 18.059 19.000 -0.447 0.000 0.818 75 A HN 0.557 nan 8.150 nan 0.000 0.443 76 Q N -0.332 119.270 119.800 -0.330 0.000 2.167 76 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 76 Q C 2.393 178.245 176.000 -0.248 0.000 0.970 76 Q CA 1.555 57.140 55.803 -0.363 0.000 0.855 76 Q CB -0.181 28.274 28.738 -0.472 0.000 0.911 76 Q HN 0.646 nan 8.270 nan 0.000 0.438 77 S N 0.434 115.971 115.700 -0.273 0.000 2.355 77 S HA -0.109 4.361 4.470 0.001 0.000 0.222 77 S C 1.966 176.526 174.600 -0.066 0.000 1.031 77 S CA 1.098 59.205 58.200 -0.156 0.000 0.993 77 S CB -0.551 62.547 63.200 -0.170 0.000 0.859 77 S HN 0.632 nan 8.310 nan 0.000 0.453 78 G N 1.371 110.109 108.800 -0.104 0.000 2.446 78 G HA2 -0.106 3.855 3.960 0.001 0.000 0.217 78 G HA3 -0.106 3.855 3.960 0.001 0.000 0.217 78 G C 1.477 176.295 174.900 -0.136 0.000 1.168 78 G CA 0.991 46.045 45.100 -0.077 0.000 0.771 78 G HN 0.563 nan 8.290 nan 0.000 0.551 79 G N 0.192 108.900 108.800 -0.153 0.000 2.442 79 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 79 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 79 G C 1.626 176.446 174.900 -0.133 0.000 1.141 79 G CA 0.916 45.918 45.100 -0.163 0.000 0.763 79 G HN 0.380 nan 8.290 nan 0.000 0.554 80 F N 0.598 120.427 119.950 -0.201 0.000 2.146 80 F HA 0.060 4.587 4.527 0.001 0.000 0.298 80 F C 2.272 177.965 175.800 -0.179 0.000 1.096 80 F CA 1.159 59.056 58.000 -0.172 0.000 1.275 80 F CB -0.110 38.779 39.000 -0.184 0.000 1.008 80 F HN 0.125 nan 8.300 nan 0.000 0.480 81 L N 0.851 122.040 121.223 -0.056 0.000 2.027 81 L HA -0.004 4.336 4.340 0.001 0.000 0.206 81 L C 2.461 179.041 176.870 -0.483 0.000 1.074 81 L CA 2.131 56.875 54.840 -0.160 0.000 0.745 81 L CB -1.543 40.479 42.059 -0.062 0.000 0.898 81 L HN 0.123 nan 8.230 nan 0.000 0.433 82 A N -0.653 121.712 122.820 -0.758 0.000 1.873 82 A HA -0.315 4.005 4.320 0.001 0.000 0.218 82 A C 2.328 179.310 177.584 -1.005 0.000 1.193 82 A CA 2.271 53.315 52.037 -1.656 0.000 0.629 82 A CB -1.409 16.630 19.000 -1.601 0.000 0.826 82 A HN 0.570 nan 8.150 nan 0.000 0.447 83 F N 1.668 121.245 119.950 -0.621 0.000 2.075 83 F HA -0.195 4.333 4.527 0.002 0.000 0.297 83 F C 2.835 178.483 175.800 -0.253 0.000 1.113 83 F CA 2.615 60.440 58.000 -0.291 0.000 1.218 83 F CB -0.596 38.255 39.000 -0.250 0.000 0.984 83 F HN 0.354 nan 8.300 nan 0.000 0.472 84 T N -2.899 111.472 114.554 -0.304 0.000 2.929 84 T HA -0.123 4.228 4.350 0.001 0.000 0.271 84 T C 2.063 176.616 174.700 -0.245 0.000 1.085 84 T CA 1.356 63.288 62.100 -0.280 0.000 1.125 84 T CB -0.707 67.942 68.868 -0.364 0.000 0.874 84 T HN 0.233 nan 8.240 nan 0.000 0.494 85 S N 1.097 116.615 115.700 -0.304 0.000 2.387 85 S HA 0.128 4.599 4.470 0.001 0.000 0.226 85 S C 1.687 176.148 174.600 -0.233 0.000 1.026 85 S CA 0.563 58.647 58.200 -0.193 0.000 0.972 85 S CB -0.259 62.868 63.200 -0.121 0.000 0.814 85 S HN 0.252 nan 8.310 nan 0.000 0.477 86 L N -0.920 120.039 121.223 -0.440 0.000 2.298 86 L HA 0.242 4.582 4.340 0.001 0.000 0.209 86 L C 1.025 177.358 176.870 -0.895 0.000 1.084 86 L CA 1.035 55.435 54.840 -0.732 0.000 0.816 86 L CB -0.586 40.766 42.059 -1.179 0.000 0.967 86 L HN 0.478 nan 8.230 nan 0.000 0.460 87 W N -0.804 120.192 121.300 -0.507 0.000 2.304 87 W HA 0.488 5.149 4.660 0.001 0.000 0.326 87 W C 1.080 177.431 176.519 -0.279 0.000 0.920 87 W CA 0.389 57.472 57.345 -0.438 0.000 1.518 87 W CB -0.348 28.701 29.460 -0.684 0.000 1.112 87 W HN 0.156 nan 8.180 nan 0.000 0.528 88 G N 2.170 110.937 108.800 -0.055 0.000 2.601 88 G HA2 -0.357 3.604 3.960 0.001 0.000 0.261 88 G HA3 -0.357 3.604 3.960 0.001 0.000 0.261 88 G C -0.743 174.241 174.900 0.139 0.000 1.289 88 G CA -0.111 45.024 45.100 0.058 0.000 0.920 88 G HN 0.115 nan 8.290 nan 0.000 0.571 89 F N 2.754 122.765 119.950 0.102 0.000 2.619 89 F HA 0.482 5.009 4.527 0.000 0.000 0.350 89 F C 0.338 176.239 175.800 0.167 0.000 1.259 89 F CA -0.423 57.663 58.000 0.144 0.000 1.204 89 F CB 0.291 39.418 39.000 0.211 0.000 1.556 89 F HN 0.314 nan 8.300 nan 0.000 0.650 90 D N 7.094 127.457 120.400 -0.062 0.000 2.432 90 D HA 0.269 4.909 4.640 0.001 0.000 0.265 90 D C -2.066 174.149 176.300 -0.142 0.000 1.160 90 D CA -2.025 51.949 54.000 -0.043 0.000 0.911 90 D CB 1.670 42.505 40.800 0.058 0.000 1.052 90 D HN 0.199 nan 8.370 nan 0.000 0.508 91 P HA -0.098 nan 4.420 nan 0.000 0.218 91 P C 1.139 178.327 177.300 -0.188 0.000 1.149 91 P CA 0.693 63.617 63.100 -0.293 0.000 0.817 91 P CB 0.665 32.222 31.700 -0.239 0.000 0.785 92 E N -0.387 119.737 120.200 -0.126 0.000 2.110 92 E HA -0.128 4.222 4.350 0.001 0.000 0.193 92 E C 1.835 178.349 176.600 -0.143 0.000 0.988 92 E CA 1.154 57.489 56.400 -0.108 0.000 0.804 92 E CB -0.901 28.757 29.700 -0.069 0.000 0.745 92 E HN 0.198 nan 8.360 nan 0.000 0.458 93 I N -0.401 120.068 120.570 -0.168 0.000 2.480 93 I HA -0.101 4.070 4.170 0.001 0.000 0.251 93 I C 2.214 178.175 176.117 -0.259 0.000 1.124 93 I CA 0.698 61.837 61.300 -0.267 0.000 1.444 93 I CB -0.306 37.393 38.000 -0.502 0.000 1.098 93 I HN 0.092 nan 8.210 nan 0.000 0.428 94 A N 1.156 123.848 122.820 -0.213 0.000 1.986 94 A HA -0.244 4.076 4.320 0.001 0.000 0.220 94 A C 2.207 179.545 177.584 -0.409 0.000 1.171 94 A CA 1.651 53.324 52.037 -0.606 0.000 0.640 94 A CB -0.512 17.935 19.000 -0.921 0.000 0.811 94 A HN 0.356 nan 8.150 nan 0.000 0.451 95 K N -0.443 119.792 120.400 -0.275 0.000 2.362 95 K HA -0.071 4.249 4.320 0.001 0.000 0.200 95 K C 1.024 177.522 176.600 -0.170 0.000 1.046 95 K CA 1.394 57.560 56.287 -0.201 0.000 0.952 95 K CB -0.249 32.162 32.500 -0.149 0.000 0.753 95 K HN 0.693 nan 8.250 nan 0.000 0.466 96 T N -0.700 113.745 114.554 -0.181 0.000 3.260 96 T HA 0.225 4.575 4.350 0.001 0.000 0.254 96 T C -0.075 174.549 174.700 -0.127 0.000 0.951 96 T CA -0.582 61.435 62.100 -0.138 0.000 0.918 96 T CB 0.094 68.882 68.868 -0.132 0.000 1.098 96 T HN -0.173 nan 8.240 nan 0.000 0.563 97 K N 1.384 121.697 120.400 -0.146 0.000 2.522 97 K HA 0.725 5.046 4.320 0.001 0.000 0.275 97 K C -0.757 175.767 176.600 -0.127 0.000 1.006 97 K CA -0.826 55.399 56.287 -0.103 0.000 0.890 97 K CB 2.514 34.960 32.500 -0.090 0.000 1.475 97 K HN 0.462 nan 8.250 nan 0.000 0.441 98 I N -2.925 117.589 120.570 -0.092 0.000 3.093 98 I HA 0.582 4.752 4.170 0.001 0.000 0.308 98 I C -0.980 175.066 176.117 -0.118 0.000 1.303 98 I CA -1.243 59.953 61.300 -0.172 0.000 0.975 98 I CB 2.139 39.983 38.000 -0.260 0.000 1.286 98 I HN 0.154 nan 8.210 nan 0.000 0.459 99 V N 2.286 122.094 119.914 -0.177 0.000 2.667 99 V HA 0.493 4.613 4.120 0.001 0.000 0.308 99 V C -1.210 174.786 176.094 -0.162 0.000 1.048 99 V CA -0.509 61.745 62.300 -0.078 0.000 0.928 99 V CB 1.542 33.344 31.823 -0.036 0.000 1.004 99 V HN 0.634 nan 8.190 nan 0.000 0.444 100 Y N 1.956 122.265 120.300 0.015 0.000 2.350 100 Y HA 0.532 5.083 4.550 0.001 0.000 0.338 100 Y C -0.283 175.665 175.900 0.080 0.000 0.961 100 Y CA -0.562 57.572 58.100 0.057 0.000 1.100 100 Y CB 1.859 40.358 38.460 0.065 0.000 1.179 100 Y HN 0.566 nan 8.280 nan 0.000 0.454 101 F N 4.549 124.624 119.950 0.208 0.000 2.504 101 F HA 0.114 4.641 4.527 0.000 0.000 0.369 101 F C 0.904 176.791 175.800 0.144 0.000 1.082 101 F CA 0.506 58.591 58.000 0.142 0.000 1.216 101 F CB 0.759 39.818 39.000 0.099 0.000 1.108 101 F HN 0.624 nan 8.300 nan 0.000 0.554 102 M N 1.341 121.167 119.600 0.377 0.000 2.858 102 M HA 0.111 4.591 4.480 0.001 0.000 0.255 102 M C 0.228 176.648 176.300 0.200 0.000 1.336 102 M CA 0.618 56.057 55.300 0.231 0.000 1.220 102 M CB 0.362 33.060 32.600 0.163 0.000 1.252 102 M HN 0.609 nan 8.290 nan 0.000 0.538 103 T N -1.006 113.694 114.554 0.244 0.000 2.853 103 T HA 0.733 5.083 4.350 0.001 0.000 0.311 103 T C -0.910 173.908 174.700 0.196 0.000 1.307 103 T CA -0.842 61.355 62.100 0.162 0.000 1.019 103 T CB 2.325 71.258 68.868 0.108 0.000 1.264 103 T HN 0.094 nan 8.240 nan 0.000 0.497 104 I N 0.916 121.540 120.570 0.090 0.000 2.802 104 I HA 0.740 4.910 4.170 0.001 0.000 0.298 104 I C -1.396 174.742 176.117 0.036 0.000 1.176 104 I CA -0.647 60.698 61.300 0.074 0.000 1.025 104 I CB 2.446 40.424 38.000 -0.036 0.000 1.243 104 I HN 0.775 nan 8.210 nan 0.000 0.424 105 D N 3.285 123.705 120.400 0.033 0.000 2.694 105 D HA 0.269 4.910 4.640 0.001 0.000 0.260 105 D C -1.197 175.101 176.300 -0.004 0.000 1.250 105 D CA -0.549 53.458 54.000 0.011 0.000 0.763 105 D CB 1.660 42.473 40.800 0.022 0.000 1.311 105 D HN 0.506 nan 8.370 nan 0.000 0.420 106 K N -0.135 120.253 120.400 -0.019 0.000 3.077 106 K HA -0.141 4.179 4.320 0.001 0.000 0.264 106 K C 0.038 176.595 176.600 -0.071 0.000 1.008 106 K CA 0.802 57.070 56.287 -0.032 0.000 0.740 106 K CB -1.914 30.580 32.500 -0.011 0.000 1.273 106 K HN 0.331 nan 8.250 nan 0.000 0.477 107 V N -1.494 118.345 119.914 -0.125 0.000 2.481 107 V HA 0.570 4.690 4.120 0.001 0.000 0.286 107 V C -0.066 175.809 176.094 -0.365 0.000 1.042 107 V CA -0.474 61.672 62.300 -0.257 0.000 0.928 107 V CB 1.530 33.156 31.823 -0.328 0.000 0.986 107 V HN 0.263 nan 8.190 nan 0.000 0.462 108 K N 5.033 125.186 120.400 -0.411 0.000 2.427 108 K HA 0.585 4.906 4.320 0.001 0.000 0.252 108 K C -1.610 174.773 176.600 -0.362 0.000 0.931 108 K CA -0.265 55.832 56.287 -0.316 0.000 0.793 108 K CB 2.502 34.935 32.500 -0.112 0.000 1.211 108 K HN 0.718 nan 8.250 nan 0.000 0.426 109 F N 2.809 122.798 119.950 0.065 0.000 2.311 109 F HA 0.362 4.890 4.527 0.001 0.000 0.371 109 F C 1.298 177.141 175.800 0.072 0.000 1.083 109 F CA -0.672 57.375 58.000 0.079 0.000 1.113 109 F CB 1.046 40.097 39.000 0.086 0.000 1.349 109 F HN 0.397 nan 8.300 nan 0.000 0.470 110 R N 2.128 122.753 120.500 0.208 0.000 2.080 110 R HA 0.262 4.602 4.340 0.001 0.000 0.222 110 R C 0.014 176.397 176.300 0.138 0.000 1.107 110 R CA 0.893 57.076 56.100 0.140 0.000 0.980 110 R CB 0.345 30.701 30.300 0.092 0.000 0.879 110 R HN 0.442 nan 8.270 nan 0.000 0.439 111 I N 2.255 122.918 120.570 0.155 0.000 2.499 111 I HA 0.273 4.443 4.170 0.001 0.000 0.288 111 I C -2.381 173.825 176.117 0.148 0.000 1.048 111 I CA -2.770 58.607 61.300 0.128 0.000 1.062 111 I CB 2.421 40.480 38.000 0.099 0.000 1.238 111 I HN -0.129 nan 8.210 nan 0.000 0.426 112 P HA 0.087 nan 4.420 nan 0.000 0.268 112 P C -0.630 176.762 177.300 0.154 0.000 1.204 112 P CA -0.045 63.143 63.100 0.148 0.000 0.768 112 P CB 1.129 32.910 31.700 0.135 0.000 0.842 113 V N 3.746 123.779 119.914 0.197 0.000 2.427 113 V HA 0.486 4.606 4.120 0.001 0.000 0.286 113 V C 0.956 177.185 176.094 0.226 0.000 1.034 113 V CA -0.014 62.401 62.300 0.192 0.000 0.893 113 V CB 1.255 33.217 31.823 0.231 0.000 0.982 113 V HN 0.871 nan 8.190 nan 0.000 0.452 114 T N 3.000 117.638 114.554 0.140 0.000 2.865 114 T HA 0.623 4.974 4.350 0.001 0.000 0.294 114 T C -3.134 171.585 174.700 0.032 0.000 1.119 114 T CA -2.569 59.592 62.100 0.102 0.000 1.007 114 T CB 2.084 70.985 68.868 0.054 0.000 1.225 114 T HN 0.329 nan 8.240 nan 0.000 0.515 115 P HA 0.305 nan 4.420 nan 0.000 0.262 115 P C 1.022 178.318 177.300 -0.007 0.000 1.182 115 P CA 1.665 64.739 63.100 -0.044 0.000 0.761 115 P CB 0.106 31.756 31.700 -0.082 0.000 0.795 116 G N 1.679 110.485 108.800 0.009 0.000 2.179 116 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 116 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 116 G C -0.200 174.694 174.900 -0.011 0.000 0.990 116 G CA -0.439 44.662 45.100 0.001 0.000 0.646 116 G HN 0.485 nan 8.290 nan 0.000 0.517 117 D N -0.024 120.366 120.400 -0.016 0.000 2.175 117 D HA 0.493 5.134 4.640 0.001 0.000 0.248 117 D C 0.498 176.762 176.300 -0.059 0.000 1.047 117 D CA -0.377 53.603 54.000 -0.034 0.000 0.883 117 D CB 1.106 41.891 40.800 -0.026 0.000 1.180 117 D HN 0.261 nan 8.370 nan 0.000 0.438 118 R N 2.559 123.013 120.500 -0.077 0.000 2.391 118 R HA 0.202 4.543 4.340 0.001 0.000 0.310 118 R C -0.618 175.607 176.300 -0.125 0.000 1.174 118 R CA -0.797 55.241 56.100 -0.103 0.000 1.118 118 R CB -0.026 30.155 30.300 -0.197 0.000 1.134 118 R HN 0.189 nan 8.270 nan 0.000 0.524 119 L N 4.102 125.229 121.223 -0.160 0.000 2.536 119 L HA 0.101 4.442 4.340 0.001 0.000 0.282 119 L C -0.134 176.490 176.870 -0.411 0.000 1.147 119 L CA 0.757 55.441 54.840 -0.261 0.000 0.936 119 L CB 0.367 42.218 42.059 -0.346 0.000 1.279 119 L HN 0.544 nan 8.230 nan 0.000 0.461 120 E N 4.231 124.284 120.200 -0.246 0.000 2.200 120 E HA 0.192 4.542 4.350 0.001 0.000 0.283 120 E C -1.373 175.144 176.600 -0.139 0.000 1.015 120 E CA -0.531 55.757 56.400 -0.188 0.000 0.819 120 E CB 0.572 30.263 29.700 -0.015 0.000 1.081 120 E HN 0.566 nan 8.360 nan 0.000 0.397 121 Y N 3.107 123.417 120.300 0.017 0.000 2.328 121 Y HA 0.269 4.820 4.550 0.000 0.000 0.337 121 Y C 0.090 175.905 175.900 -0.142 0.000 1.008 121 Y CA -0.873 57.239 58.100 0.019 0.000 1.129 121 Y CB 1.142 39.606 38.460 0.008 0.000 1.185 121 Y HN 0.424 nan 8.280 nan 0.000 0.476 122 H N 5.398 124.596 119.070 0.214 0.000 2.708 122 H HA 0.466 5.023 4.556 0.001 0.000 0.320 122 H C -1.244 174.157 175.328 0.121 0.000 0.991 122 H CA -0.594 55.536 56.048 0.137 0.000 1.243 122 H CB 1.615 31.436 29.762 0.099 0.000 1.446 122 H HN 0.569 nan 8.280 nan 0.000 0.502 123 L N 2.941 124.267 121.223 0.171 0.000 2.401 123 L HA 0.318 4.658 4.340 0.001 0.000 0.266 123 L C -0.129 176.814 176.870 0.121 0.000 0.991 123 L CA -0.625 54.295 54.840 0.134 0.000 0.818 123 L CB 2.699 44.815 42.059 0.095 0.000 1.321 123 L HN 0.648 nan 8.230 nan 0.000 0.413 124 E N 1.487 121.757 120.200 0.117 0.000 2.312 124 E HA 0.587 4.938 4.350 0.001 0.000 0.267 124 E C -1.506 175.167 176.600 0.123 0.000 0.894 124 E CA -0.955 55.512 56.400 0.113 0.000 0.773 124 E CB 2.331 32.091 29.700 0.099 0.000 1.241 124 E HN 0.208 nan 8.360 nan 0.000 0.432 125 V N 4.278 124.275 119.914 0.139 0.000 2.415 125 V HA 0.021 4.141 4.120 0.001 0.000 0.267 125 V C 1.203 177.368 176.094 0.118 0.000 1.042 125 V CA 0.009 62.409 62.300 0.166 0.000 1.000 125 V CB 0.291 32.234 31.823 0.201 0.000 1.015 125 V HN 0.738 nan 8.190 nan 0.000 0.478 126 L N 3.533 124.816 121.223 0.101 0.000 2.162 126 L HA 0.222 4.562 4.340 0.001 0.000 0.205 126 L C 1.049 177.940 176.870 0.033 0.000 1.086 126 L CA 1.001 55.878 54.840 0.063 0.000 0.778 126 L CB -0.032 42.062 42.059 0.058 0.000 0.928 126 L HN 0.618 nan 8.230 nan 0.000 0.446 127 K N -0.476 119.942 120.400 0.030 0.000 2.587 127 K HA 0.363 4.684 4.320 0.001 0.000 0.276 127 K C -1.755 174.792 176.600 -0.087 0.000 0.956 127 K CA -0.663 55.593 56.287 -0.051 0.000 0.857 127 K CB 1.877 34.340 32.500 -0.062 0.000 1.431 127 K HN 0.155 nan 8.250 nan 0.000 0.420 128 H N 0.654 119.503 119.070 -0.368 0.000 3.151 128 H HA 0.412 4.968 4.556 0.001 0.000 0.333 128 H C -2.123 172.840 175.328 -0.608 0.000 1.093 128 H CA -0.939 54.675 56.048 -0.723 0.000 1.342 128 H CB 1.236 30.130 29.762 -1.446 0.000 1.983 128 H HN 0.611 nan 8.280 nan 0.000 0.503 129 K N 3.706 123.798 120.400 -0.514 0.000 2.651 129 K HA 0.531 4.852 4.320 0.001 0.000 0.259 129 K C 0.149 176.639 176.600 -0.184 0.000 1.017 129 K CA -0.370 55.705 56.287 -0.355 0.000 0.897 129 K CB 1.646 33.983 32.500 -0.272 0.000 1.262 129 K HN 1.414 nan 8.250 nan 0.000 0.460 130 G N 3.169 111.905 108.800 -0.108 0.000 2.514 130 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 130 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 130 G C 0.539 175.530 174.900 0.151 0.000 1.150 130 G CA 0.164 45.267 45.100 0.006 0.000 0.959 130 G HN 0.498 nan 8.290 nan 0.000 0.556 131 M N 0.493 120.209 119.600 0.194 0.000 2.558 131 M HA 0.326 4.807 4.480 0.001 0.000 0.255 131 M C 1.403 177.963 176.300 0.433 0.000 1.113 131 M CA 0.649 56.148 55.300 0.332 0.000 1.097 131 M CB -0.564 32.188 32.600 0.253 0.000 1.426 131 M HN 0.351 nan 8.290 nan 0.000 0.488 132 I N 0.377 121.101 120.570 0.257 0.000 2.337 132 I HA 0.049 4.220 4.170 0.001 0.000 0.291 132 I C -1.052 175.152 176.117 0.145 0.000 1.046 132 I CA -0.207 61.221 61.300 0.214 0.000 1.324 132 I CB 0.347 38.392 38.000 0.076 0.000 1.409 132 I HN 0.104 nan 8.210 nan 0.000 0.494 133 W N 5.173 126.507 121.300 0.056 0.000 2.702 133 W HA 0.488 5.149 4.660 0.002 0.000 0.331 133 W C -0.213 176.334 176.519 0.048 0.000 1.049 133 W CA -0.624 56.759 57.345 0.063 0.000 1.230 133 W CB 1.268 30.744 29.460 0.027 0.000 1.408 133 W HN 0.332 nan 8.180 nan 0.000 0.492 134 Q N 3.085 123.012 119.800 0.211 0.000 2.357 134 Q HA 0.599 4.939 4.340 0.001 0.000 0.266 134 Q C -0.955 175.139 176.000 0.157 0.000 1.021 134 Q CA -0.543 55.349 55.803 0.149 0.000 0.784 134 Q CB 1.365 30.152 28.738 0.082 0.000 1.243 134 Q HN 0.476 nan 8.270 nan 0.000 0.465 135 V N 0.431 120.433 119.914 0.146 0.000 2.919 135 V HA 1.072 5.193 4.120 0.001 0.000 0.316 135 V C -0.168 175.989 176.094 0.104 0.000 1.077 135 V CA -0.373 62.005 62.300 0.129 0.000 0.977 135 V CB 1.780 33.676 31.823 0.121 0.000 1.039 135 V HN 0.735 nan 8.190 nan 0.000 0.441 136 G N -0.488 108.371 108.800 0.098 0.000 2.718 136 G HA2 0.906 4.866 3.960 0.001 0.000 0.295 136 G HA3 0.906 4.866 3.960 0.001 0.000 0.295 136 G C -0.427 174.531 174.900 0.095 0.000 1.421 136 G CA 0.057 45.210 45.100 0.088 0.000 0.902 136 G HN 1.755 nan 8.290 nan 0.000 0.501 137 G N -0.860 107.997 108.800 0.096 0.000 2.512 137 G HA2 0.753 4.714 3.960 0.001 0.000 0.181 137 G HA3 0.753 4.714 3.960 0.001 0.000 0.181 137 G C -0.358 174.612 174.900 0.116 0.000 1.173 137 G CA 1.106 46.273 45.100 0.113 0.000 0.988 137 G HN 1.838 nan 8.290 nan 0.000 0.485 138 T N -2.432 112.219 114.554 0.162 0.000 2.838 138 T HA 0.873 5.223 4.350 0.001 0.000 0.292 138 T C -0.605 174.250 174.700 0.258 0.000 1.113 138 T CA 0.169 62.365 62.100 0.159 0.000 1.008 138 T CB 1.731 70.647 68.868 0.080 0.000 1.259 138 T HN 2.170 nan 8.240 nan 0.000 0.520 139 A N 0.930 123.892 122.820 0.237 0.000 2.330 139 A HA 0.750 5.071 4.320 0.001 0.000 0.313 139 A C -0.583 177.108 177.584 0.178 0.000 1.124 139 A CA -0.760 51.441 52.037 0.273 0.000 0.774 139 A CB 1.181 20.366 19.000 0.308 0.000 1.198 139 A HN 0.791 nan 8.150 nan 0.000 0.465 140 Q N 0.459 120.356 119.800 0.163 0.000 2.413 140 Q HA 0.704 5.044 4.340 0.001 0.000 0.276 140 Q C -1.419 174.607 176.000 0.043 0.000 1.099 140 Q CA -0.945 54.911 55.803 0.089 0.000 0.814 140 Q CB 3.036 31.809 28.738 0.060 0.000 1.379 140 Q HN 0.470 nan 8.270 nan 0.000 0.436 141 V N 2.109 122.037 119.914 0.023 0.000 2.488 141 V HA 0.148 4.269 4.120 0.001 0.000 0.293 141 V C -0.401 175.689 176.094 -0.007 0.000 1.027 141 V CA -0.475 61.824 62.300 -0.002 0.000 0.862 141 V CB 1.544 33.372 31.823 0.007 0.000 1.008 141 V HN 0.957 nan 8.190 nan 0.000 0.428 142 D N 4.217 124.604 120.400 -0.023 0.000 2.697 142 D HA -0.196 4.444 4.640 0.001 0.000 0.238 142 D C 1.292 177.584 176.300 -0.014 0.000 1.152 142 D CA 1.562 55.548 54.000 -0.023 0.000 0.666 142 D CB -0.678 40.110 40.800 -0.021 0.000 1.037 142 D HN 1.448 nan 8.370 nan 0.000 0.423 143 G N 0.357 109.150 108.800 -0.012 0.000 2.257 143 G HA2 -0.359 3.602 3.960 0.001 0.000 0.267 143 G HA3 -0.359 3.602 3.960 0.001 0.000 0.267 143 G C 0.414 175.299 174.900 -0.025 0.000 0.984 143 G CA 1.061 46.149 45.100 -0.020 0.000 0.626 143 G HN 0.540 nan 8.290 nan 0.000 0.540 144 K N 0.385 120.780 120.400 -0.009 0.000 2.130 144 K HA 0.553 4.873 4.320 0.001 0.000 0.268 144 K C 0.205 176.811 176.600 0.009 0.000 0.983 144 K CA -0.779 55.508 56.287 -0.001 0.000 0.893 144 K CB 2.499 35.005 32.500 0.011 0.000 1.066 144 K HN 0.006 nan 8.250 nan 0.000 0.450 145 V N 3.826 123.746 119.914 0.009 0.000 2.446 145 V HA -0.039 4.081 4.120 0.001 0.000 0.276 145 V C 1.091 177.222 176.094 0.062 0.000 1.030 145 V CA 0.154 62.471 62.300 0.028 0.000 1.033 145 V CB 1.017 32.850 31.823 0.017 0.000 0.993 145 V HN 0.663 nan 8.190 nan 0.000 0.477 146 V N 4.376 124.345 119.914 0.092 0.000 3.174 146 V HA 0.445 4.565 4.120 0.001 0.000 0.254 146 V C 0.780 176.984 176.094 0.182 0.000 1.120 146 V CA 1.343 63.722 62.300 0.132 0.000 1.114 146 V CB 0.455 32.361 31.823 0.138 0.000 0.756 146 V HN 0.973 nan 8.190 nan 0.000 0.467 147 A N -0.444 122.472 122.820 0.160 0.000 2.597 147 A HA 0.732 5.053 4.320 0.001 0.000 0.292 147 A C -1.326 176.308 177.584 0.084 0.000 1.057 147 A CA -0.653 51.472 52.037 0.146 0.000 0.674 147 A CB 1.291 20.457 19.000 0.276 0.000 1.278 147 A HN 0.231 nan 8.150 nan 0.000 0.416 148 E N -0.404 119.797 120.200 0.002 0.000 2.317 148 E HA 0.773 5.124 4.350 0.001 0.000 0.270 148 E C -0.506 176.076 176.600 -0.031 0.000 0.885 148 E CA -0.656 55.747 56.400 0.006 0.000 0.760 148 E CB 2.478 32.171 29.700 -0.011 0.000 1.227 148 E HN 1.459 nan 8.360 nan 0.000 0.434 149 A N 1.948 124.779 122.820 0.017 0.000 2.586 149 A HA 0.572 4.892 4.320 0.001 0.000 0.291 149 A C -1.609 176.008 177.584 0.055 0.000 1.062 149 A CA -0.760 51.288 52.037 0.018 0.000 0.666 149 A CB 1.665 20.690 19.000 0.043 0.000 1.281 149 A HN 0.558 nan 8.150 nan 0.000 0.421 150 E N -0.244 119.994 120.200 0.063 0.000 2.275 150 E HA 0.591 4.941 4.350 0.001 0.000 0.270 150 E C -1.635 175.038 176.600 0.122 0.000 0.882 150 E CA -0.642 55.807 56.400 0.082 0.000 0.758 150 E CB 2.425 32.162 29.700 0.060 0.000 1.195 150 E HN 0.800 nan 8.360 nan 0.000 0.419 151 L N -0.249 121.062 121.223 0.146 0.000 2.465 151 L HA 0.666 5.006 4.340 0.001 0.000 0.257 151 L C -1.215 175.754 176.870 0.166 0.000 0.988 151 L CA -0.880 54.089 54.840 0.215 0.000 0.827 151 L CB 1.814 44.083 42.059 0.350 0.000 1.397 151 L HN 0.295 nan 8.230 nan 0.000 0.410 152 K N 1.505 122.020 120.400 0.192 0.000 2.376 152 K HA 0.927 5.247 4.320 0.001 0.000 0.257 152 K C -1.249 175.437 176.600 0.143 0.000 0.939 152 K CA -0.331 56.048 56.287 0.152 0.000 0.809 152 K CB 1.870 34.451 32.500 0.135 0.000 1.121 152 K HN 1.064 nan 8.250 nan 0.000 0.425 153 A N 3.995 126.874 122.820 0.098 0.000 2.435 153 A HA 0.806 5.127 4.320 0.001 0.000 0.296 153 A C -1.392 176.284 177.584 0.153 0.000 1.147 153 A CA -0.959 51.110 52.037 0.054 0.000 0.775 153 A CB 1.643 20.569 19.000 -0.124 0.000 1.340 153 A HN 0.794 nan 8.150 nan 0.000 0.427 154 M N 1.040 120.740 119.600 0.167 0.000 2.378 154 M HA 0.582 5.062 4.480 0.001 0.000 0.289 154 M C -2.066 174.362 176.300 0.214 0.000 1.136 154 M CA -0.457 54.970 55.300 0.211 0.000 0.917 154 M CB 1.347 34.062 32.600 0.192 0.000 1.669 154 M HN 0.597 nan 8.290 nan 0.000 0.461 155 I N 4.001 124.704 120.570 0.222 0.000 2.331 155 I HA 0.641 4.811 4.170 0.001 0.000 0.292 155 I C -0.124 176.133 176.117 0.233 0.000 0.998 155 I CA -0.467 60.962 61.300 0.215 0.000 1.267 155 I CB 1.420 39.583 38.000 0.272 0.000 1.386 155 I HN 0.796 nan 8.210 nan 0.000 0.476 156 A N 5.637 128.585 122.820 0.212 0.000 2.454 156 A HA 0.541 4.862 4.320 0.001 0.000 0.302 156 A C -0.554 177.109 177.584 0.132 0.000 1.079 156 A CA -0.704 51.450 52.037 0.195 0.000 0.731 156 A CB 1.351 20.503 19.000 0.253 0.000 1.299 156 A HN 0.577 nan 8.150 nan 0.000 0.413 157 E N 1.324 121.586 120.200 0.103 0.000 2.415 157 E HA -0.006 4.344 4.350 0.001 0.000 0.260 157 E C 1.258 177.889 176.600 0.052 0.000 1.016 157 E CA 0.030 56.463 56.400 0.054 0.000 0.924 157 E CB 0.618 30.346 29.700 0.046 0.000 0.961 157 E HN 0.679 nan 8.360 nan 0.000 0.459 158 R N 3.163 123.673 120.500 0.016 0.000 2.189 158 R HA -0.076 4.265 4.340 0.001 0.000 0.223 158 R C 0.071 176.380 176.300 0.014 0.000 1.092 158 R CA 0.545 56.652 56.100 0.012 0.000 0.989 158 R CB -0.231 30.048 30.300 -0.035 0.000 0.876 158 R HN 0.543 nan 8.270 nan 0.000 0.457 159 E N 0.000 120.204 120.200 0.007 0.000 2.725 159 E HA 0.000 4.350 4.350 0.001 0.000 0.291 159 E CA 0.000 56.403 56.400 0.006 0.000 0.976 159 E CB 0.000 29.710 29.700 0.017 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440