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 3cf8_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 0.000 176.938 176.870 0.113 0.000 1.165 8 L CA 0.000 54.931 54.840 0.152 0.000 0.813 8 L CB 0.000 42.172 42.059 0.189 0.000 0.961 9 Q N 1.626 121.427 119.800 0.002 0.000 2.631 9 Q HA 0.265 4.606 4.340 0.002 0.000 0.210 9 Q C 0.065 176.016 176.000 -0.082 0.000 1.094 9 Q CA 0.373 56.061 55.803 -0.192 0.000 1.055 9 Q CB 0.639 29.071 28.738 -0.510 0.000 1.261 9 Q HN 0.604 nan 8.270 nan 0.000 0.615 10 S N -1.302 114.316 115.700 -0.136 0.000 2.506 10 S HA -0.001 4.470 4.470 0.002 0.000 0.219 10 S C -0.000 174.580 174.600 -0.032 0.000 1.031 10 S CA -0.043 58.168 58.200 0.017 0.000 0.911 10 S CB 0.378 63.584 63.200 0.010 0.000 0.812 10 S HN 0.596 nan 8.310 nan 0.000 0.497 11 Q N 0.127 119.751 119.800 -0.292 0.000 2.316 11 Q HA 0.576 4.917 4.340 0.002 0.000 0.264 11 Q C -1.921 173.700 176.000 -0.631 0.000 0.987 11 Q CA -0.562 55.041 55.803 -0.332 0.000 0.852 11 Q CB 0.878 29.447 28.738 -0.282 0.000 1.287 11 Q HN 0.302 nan 8.270 nan 0.000 0.448 12 F N 2.591 122.324 119.950 -0.362 0.000 2.565 12 F HA 0.545 5.073 4.527 0.001 0.000 0.313 12 F C -0.798 174.810 175.800 -0.320 0.000 1.091 12 F CA -0.631 57.248 58.000 -0.202 0.000 0.915 12 F CB 1.265 40.193 39.000 -0.121 0.000 1.208 12 F HN 0.455 nan 8.300 nan 0.000 0.453 13 F N 1.726 121.931 119.950 0.426 0.000 2.518 13 F HA 0.398 4.926 4.527 0.001 0.000 0.338 13 F C 1.370 177.184 175.800 0.024 0.000 1.065 13 F CA -0.747 57.323 58.000 0.115 0.000 1.012 13 F CB 0.528 39.551 39.000 0.039 0.000 1.297 13 F HN 0.385 nan 8.300 nan 0.000 0.489 14 I N 1.319 121.971 120.570 0.136 0.000 2.236 14 I HA -0.299 3.872 4.170 0.002 0.000 0.249 14 I C 1.871 178.007 176.117 0.033 0.000 1.102 14 I CA 1.837 63.161 61.300 0.040 0.000 1.365 14 I CB -0.545 37.465 38.000 0.017 0.000 1.051 14 I HN 0.644 nan 8.210 nan 0.000 0.420 15 E N -0.792 119.382 120.200 -0.042 0.000 2.153 15 E HA -0.231 4.120 4.350 0.002 0.000 0.194 15 E C 2.003 178.610 176.600 0.012 0.000 0.988 15 E CA 1.916 58.260 56.400 -0.093 0.000 0.811 15 E CB -0.553 29.012 29.700 -0.224 0.000 0.746 15 E HN 0.705 nan 8.360 nan 0.000 0.466 16 H N -0.147 119.101 119.070 0.296 0.000 2.343 16 H HA 0.100 4.658 4.556 0.003 0.000 0.303 16 H C 1.989 177.627 175.328 0.516 0.000 1.068 16 H CA 1.030 57.384 56.048 0.509 0.000 1.359 16 H CB -0.056 30.008 29.762 0.502 0.000 1.402 16 H HN 0.030 nan 8.280 nan 0.000 0.515 17 I N 0.337 121.147 120.570 0.401 0.000 2.208 17 I HA -0.254 3.917 4.170 0.002 0.000 0.245 17 I C 1.856 178.077 176.117 0.174 0.000 1.097 17 I CA 0.751 62.200 61.300 0.249 0.000 1.363 17 I CB -0.155 37.826 38.000 -0.031 0.000 1.051 17 I HN 0.195 nan 8.210 nan 0.000 0.413 18 L N 0.354 121.653 121.223 0.127 0.000 2.127 18 L HA -0.234 4.107 4.340 0.002 0.000 0.211 18 L C 2.407 179.312 176.870 0.057 0.000 1.089 18 L CA 1.880 56.763 54.840 0.073 0.000 0.757 18 L CB -0.827 41.267 42.059 0.058 0.000 0.899 18 L HN 0.325 nan 8.230 nan 0.000 0.434 19 Q N -1.853 118.014 119.800 0.113 0.000 2.432 19 Q HA -0.009 4.332 4.340 0.002 0.000 0.205 19 Q C 1.515 177.446 176.000 -0.116 0.000 0.945 19 Q CA 0.424 56.241 55.803 0.023 0.000 0.924 19 Q CB 0.471 29.273 28.738 0.106 0.000 1.016 19 Q HN 0.395 nan 8.270 nan 0.000 0.503 20 I N -0.363 120.160 120.570 -0.078 0.000 3.136 20 I HA 0.063 4.235 4.170 0.002 0.000 0.262 20 I C 0.859 176.689 176.117 -0.479 0.000 1.132 20 I CA 0.503 61.631 61.300 -0.286 0.000 1.450 20 I CB -0.364 37.436 38.000 -0.334 0.000 1.315 20 I HN 0.076 nan 8.210 nan 0.000 0.460 21 L N 3.362 124.420 121.223 -0.274 0.000 2.371 21 L HA 0.167 4.508 4.340 0.002 0.000 0.272 21 L C -1.226 175.568 176.870 -0.128 0.000 1.124 21 L CA -1.120 53.564 54.840 -0.260 0.000 0.816 21 L CB 0.548 42.587 42.059 -0.034 0.000 1.129 21 L HN -0.006 nan 8.230 nan 0.000 0.448 22 P HA -0.027 nan 4.420 nan 0.000 0.236 22 P C -0.032 177.171 177.300 -0.162 0.000 1.177 22 P CA 0.446 63.451 63.100 -0.158 0.000 0.773 22 P CB 0.063 31.639 31.700 -0.207 0.000 0.878 23 H N 0.538 119.548 119.070 -0.099 0.000 2.815 23 H HA 0.303 4.860 4.556 0.001 0.000 0.350 23 H C 1.074 176.376 175.328 -0.042 0.000 1.080 23 H CA 0.556 56.562 56.048 -0.071 0.000 1.433 23 H CB 0.371 30.087 29.762 -0.076 0.000 1.432 23 H HN -0.104 nan 8.280 nan 0.000 0.592 24 R N 1.051 121.598 120.500 0.078 0.000 2.922 24 R HA 0.204 4.545 4.340 0.002 0.000 0.256 24 R C -0.912 175.444 176.300 0.093 0.000 1.138 24 R CA -1.316 54.832 56.100 0.079 0.000 0.995 24 R CB 0.784 31.118 30.300 0.056 0.000 1.226 24 R HN 0.655 nan 8.270 nan 0.000 0.481 25 Y N 3.451 123.755 120.300 0.007 0.000 2.712 25 Y HA 0.064 4.616 4.550 0.004 0.000 0.333 25 Y C -1.146 174.751 175.900 -0.005 0.000 1.225 25 Y CA -0.470 57.631 58.100 0.002 0.000 1.499 25 Y CB 0.578 39.037 38.460 -0.002 0.000 1.288 25 Y HN 0.289 nan 8.280 nan 0.000 0.575 26 P HA 0.179 nan 4.420 nan 0.000 0.231 26 P C -0.520 176.565 177.300 -0.359 0.000 1.833 26 P CA 0.148 62.700 63.100 -0.914 0.000 1.023 26 P CB 0.346 31.403 31.700 -1.072 0.000 1.643 27 M N -0.419 119.086 119.600 -0.159 0.000 2.410 27 M HA 0.205 4.686 4.480 0.002 0.000 0.376 27 M C -0.134 176.179 176.300 0.023 0.000 1.051 27 M CA -0.536 54.736 55.300 -0.048 0.000 0.949 27 M CB 0.552 33.153 32.600 0.002 0.000 1.577 27 M HN 0.013 nan 8.290 nan 0.000 0.560 28 L N 2.054 123.287 121.223 0.016 0.000 2.259 28 L HA 0.380 4.721 4.340 0.002 0.000 0.288 28 L C -0.079 176.783 176.870 -0.013 0.000 1.051 28 L CA 0.420 55.263 54.840 0.004 0.000 0.824 28 L CB 0.179 42.265 42.059 0.045 0.000 1.206 28 L HN 0.246 nan 8.230 nan 0.000 0.429 29 L N 6.077 127.272 121.223 -0.047 0.000 3.110 29 L HA 0.383 4.724 4.340 0.002 0.000 0.266 29 L C -0.704 176.211 176.870 0.075 0.000 1.257 29 L CA -0.246 54.618 54.840 0.040 0.000 1.038 29 L CB 0.444 42.561 42.059 0.096 0.000 1.395 29 L HN 0.324 nan 8.230 nan 0.000 0.566 30 V N -1.218 118.688 119.914 -0.013 0.000 2.588 30 V HA 0.318 4.439 4.120 0.002 0.000 0.304 30 V C -0.155 175.870 176.094 -0.115 0.000 1.042 30 V CA -0.504 61.787 62.300 -0.014 0.000 0.877 30 V CB 2.388 34.143 31.823 -0.113 0.000 0.996 30 V HN 0.048 nan 8.190 nan 0.000 0.425 31 D N 2.337 122.612 120.400 -0.209 0.000 2.379 31 D HA 0.188 4.829 4.640 0.002 0.000 0.218 31 D C 0.765 176.853 176.300 -0.354 0.000 1.006 31 D CA 0.556 54.402 54.000 -0.256 0.000 0.893 31 D CB 0.926 41.563 40.800 -0.272 0.000 1.019 31 D HN 0.479 nan 8.370 nan 0.000 0.503 32 R N 0.255 120.424 120.500 -0.553 0.000 2.604 32 R HA 0.289 4.630 4.340 0.002 0.000 0.261 32 R C -1.815 174.197 176.300 -0.481 0.000 1.080 32 R CA -0.521 55.243 56.100 -0.560 0.000 0.917 32 R CB 1.527 31.395 30.300 -0.720 0.000 1.252 32 R HN -0.230 nan 8.270 nan 0.000 0.456 33 I N 3.689 124.031 120.570 -0.378 0.000 2.336 33 I HA 0.217 4.388 4.170 0.002 0.000 0.292 33 I C 1.368 177.392 176.117 -0.155 0.000 0.991 33 I CA -0.394 60.757 61.300 -0.248 0.000 1.227 33 I CB 1.334 39.178 38.000 -0.261 0.000 1.366 33 I HN 0.896 nan 8.210 nan 0.000 0.466 34 T N 0.969 115.483 114.554 -0.067 0.000 3.034 34 T HA 0.230 4.581 4.350 0.002 0.000 0.248 34 T C 0.585 175.276 174.700 -0.015 0.000 1.040 34 T CA 0.110 62.187 62.100 -0.040 0.000 1.107 34 T CB 0.916 69.793 68.868 0.016 0.000 0.932 34 T HN 0.561 nan 8.240 nan 0.000 0.474 35 E N 0.080 120.286 120.200 0.009 0.000 2.308 35 E HA 0.606 4.957 4.350 0.002 0.000 0.275 35 E C -2.227 174.417 176.600 0.074 0.000 0.890 35 E CA -0.710 55.713 56.400 0.039 0.000 0.754 35 E CB 2.858 32.575 29.700 0.029 0.000 1.207 35 E HN 0.306 nan 8.360 nan 0.000 0.426 36 L N 3.012 124.301 121.223 0.111 0.000 2.505 36 L HA 0.393 4.734 4.340 0.002 0.000 0.266 36 L C -1.620 175.322 176.870 0.118 0.000 0.954 36 L CA -0.218 54.705 54.840 0.138 0.000 0.852 36 L CB 1.774 43.977 42.059 0.241 0.000 1.282 36 L HN 0.463 nan 8.230 nan 0.000 0.403 37 Q N 4.075 123.932 119.800 0.095 0.000 2.363 37 Q HA 0.563 4.904 4.340 0.002 0.000 0.265 37 Q C -0.310 175.736 176.000 0.076 0.000 1.032 37 Q CA -0.742 55.111 55.803 0.083 0.000 0.746 37 Q CB 2.140 30.922 28.738 0.075 0.000 1.237 37 Q HN 0.833 nan 8.270 nan 0.000 0.475 38 A N 3.124 125.987 122.820 0.071 0.000 2.580 38 A HA -0.070 4.251 4.320 0.002 0.000 0.244 38 A C 0.419 178.044 177.584 0.068 0.000 1.045 38 A CA 0.903 52.973 52.037 0.055 0.000 0.761 38 A CB -0.395 18.635 19.000 0.051 0.000 0.962 38 A HN 1.102 nan 8.150 nan 0.000 0.512 39 N N 0.404 119.156 118.700 0.088 0.000 2.863 39 N HA -0.261 4.480 4.740 0.002 0.000 0.245 39 N C 0.754 176.326 175.510 0.105 0.000 1.001 39 N CA 1.912 55.008 53.050 0.076 0.000 0.901 39 N CB -0.851 37.640 38.487 0.007 0.000 1.124 39 N HN 0.857 nan 8.380 nan 0.000 0.582 40 Q N -0.865 119.004 119.800 0.114 0.000 2.546 40 Q HA 0.213 4.554 4.340 0.002 0.000 0.203 40 Q C -0.239 175.827 176.000 0.110 0.000 0.740 40 Q CA 0.502 56.369 55.803 0.107 0.000 0.879 40 Q CB 0.657 29.446 28.738 0.085 0.000 1.265 40 Q HN 0.384 nan 8.270 nan 0.000 0.585 41 K N -0.296 120.162 120.400 0.098 0.000 2.555 41 K HA 0.682 5.003 4.320 0.002 0.000 0.279 41 K C -1.621 175.028 176.600 0.082 0.000 0.986 41 K CA -0.711 55.633 56.287 0.095 0.000 0.880 41 K CB 2.149 34.707 32.500 0.096 0.000 1.474 41 K HN 0.105 nan 8.250 nan 0.000 0.433 42 I N 1.489 122.105 120.570 0.075 0.000 2.692 42 I HA 0.441 4.612 4.170 0.002 0.000 0.293 42 I C -1.733 174.396 176.117 0.019 0.000 1.200 42 I CA -1.095 60.236 61.300 0.052 0.000 1.036 42 I CB 2.269 40.297 38.000 0.045 0.000 1.258 42 I HN 0.529 nan 8.210 nan 0.000 0.421 43 V N 6.976 126.876 119.914 -0.024 0.000 2.409 43 V HA 0.892 5.013 4.120 0.002 0.000 0.291 43 V C 0.056 176.104 176.094 -0.076 0.000 1.020 43 V CA -0.216 62.002 62.300 -0.137 0.000 0.848 43 V CB 1.042 32.744 31.823 -0.202 0.000 0.990 43 V HN 0.832 nan 8.190 nan 0.000 0.430 44 A N 4.643 127.439 122.820 -0.039 0.000 2.524 44 A HA 1.076 5.397 4.320 0.002 0.000 0.286 44 A C -1.434 176.196 177.584 0.076 0.000 1.203 44 A CA -0.631 51.408 52.037 0.004 0.000 0.736 44 A CB 2.194 21.193 19.000 -0.002 0.000 1.322 44 A HN 1.328 nan 8.150 nan 0.000 0.424 45 Y N -1.389 118.844 120.300 -0.113 0.000 2.638 45 Y HA 0.790 5.341 4.550 0.002 0.000 0.335 45 Y C -0.961 174.829 175.900 -0.183 0.000 1.155 45 Y CA -1.028 56.908 58.100 -0.272 0.000 1.046 45 Y CB 1.467 39.779 38.460 -0.247 0.000 1.303 45 Y HN 0.698 nan 8.280 nan 0.000 0.460 46 K N 2.447 122.749 120.400 -0.163 0.000 2.426 46 K HA 0.409 4.730 4.320 0.002 0.000 0.254 46 K C -1.433 175.154 176.600 -0.021 0.000 0.936 46 K CA -0.808 55.425 56.287 -0.089 0.000 0.801 46 K CB 1.138 33.624 32.500 -0.022 0.000 1.139 46 K HN 0.864 nan 8.250 nan 0.000 0.424 47 N N 3.402 122.129 118.700 0.044 0.000 2.513 47 N HA 0.166 4.907 4.740 0.002 0.000 0.268 47 N C -0.475 175.002 175.510 -0.055 0.000 1.180 47 N CA -0.030 53.044 53.050 0.040 0.000 0.948 47 N CB 0.521 39.063 38.487 0.093 0.000 1.083 47 N HN 0.428 nan 8.380 nan 0.000 0.455 48 I N 1.098 121.626 120.570 -0.070 0.000 2.339 48 I HA 0.259 4.430 4.170 0.002 0.000 0.290 48 I C 0.790 176.948 176.117 0.069 0.000 0.994 48 I CA -0.339 60.924 61.300 -0.061 0.000 1.191 48 I CB 0.638 38.559 38.000 -0.131 0.000 1.343 48 I HN 0.269 nan 8.210 nan 0.000 0.458 49 T N 4.435 119.091 114.554 0.170 0.000 2.907 49 T HA 0.360 4.711 4.350 0.002 0.000 0.292 49 T C 0.659 175.524 174.700 0.275 0.000 1.043 49 T CA -0.409 61.798 62.100 0.179 0.000 1.003 49 T CB 1.058 70.012 68.868 0.143 0.000 1.084 49 T HN 0.368 nan 8.240 nan 0.000 0.483 50 F N 3.580 123.540 119.950 0.017 0.000 2.202 50 F HA 0.044 4.571 4.527 -0.000 0.000 0.301 50 F C 1.711 177.624 175.800 0.190 0.000 1.082 50 F CA 1.267 59.253 58.000 -0.023 0.000 1.313 50 F CB -0.040 38.911 39.000 -0.082 0.000 1.024 50 F HN 0.575 nan 8.300 nan 0.000 0.495 51 N N 1.638 120.458 118.700 0.200 0.000 2.530 51 N HA -0.041 4.700 4.740 0.002 0.000 0.216 51 N C -1.064 174.513 175.510 0.111 0.000 1.315 51 N CA 0.241 53.367 53.050 0.126 0.000 0.858 51 N CB -0.553 38.020 38.487 0.143 0.000 1.138 51 N HN 0.420 nan 8.380 nan 0.000 0.473 52 E N -0.983 119.298 120.200 0.134 0.000 2.171 52 E HA 0.052 4.403 4.350 0.002 0.000 0.271 52 E C -0.052 176.544 176.600 -0.007 0.000 0.916 52 E CA -0.580 55.877 56.400 0.096 0.000 0.774 52 E CB 1.538 31.290 29.700 0.086 0.000 1.128 52 E HN 0.098 nan 8.360 nan 0.000 0.403 53 D N 2.123 122.518 120.400 -0.009 0.000 2.182 53 D HA -0.168 4.473 4.640 0.002 0.000 0.201 53 D C 1.623 177.852 176.300 -0.120 0.000 0.986 53 D CA 0.777 54.754 54.000 -0.039 0.000 0.847 53 D CB 0.176 40.984 40.800 0.014 0.000 0.942 53 D HN 0.292 nan 8.370 nan 0.000 0.467 54 V N -0.454 119.323 119.914 -0.227 0.000 2.453 54 V HA -0.243 3.878 4.120 0.002 0.000 0.252 54 V C 1.845 177.746 176.094 -0.322 0.000 1.068 54 V CA 1.626 63.719 62.300 -0.346 0.000 1.070 54 V CB -0.627 30.886 31.823 -0.517 0.000 0.664 54 V HN 0.273 nan 8.190 nan 0.000 0.461 55 F N 0.043 119.907 119.950 -0.143 0.000 2.604 55 F HA -0.032 4.495 4.527 0.000 0.000 0.298 55 F C 2.250 177.963 175.800 -0.145 0.000 1.131 55 F CA 0.804 58.711 58.000 -0.155 0.000 1.457 55 F CB -0.307 38.531 39.000 -0.269 0.000 1.095 55 F HN 0.252 nan 8.300 nan 0.000 0.574 56 N N 0.305 119.008 118.700 0.005 0.000 2.205 56 N HA -0.113 4.628 4.740 0.002 0.000 0.186 56 N C 1.928 177.461 175.510 0.039 0.000 1.015 56 N CA 1.497 54.556 53.050 0.016 0.000 0.862 56 N CB -0.402 38.083 38.487 -0.004 0.000 0.986 56 N HN 0.325 nan 8.380 nan 0.000 0.429 57 G N -2.044 106.758 108.800 0.004 0.000 3.519 57 G HA2 -0.004 3.957 3.960 0.002 0.000 0.269 57 G HA3 -0.004 3.957 3.960 0.002 0.000 0.269 57 G C -0.039 174.811 174.900 -0.084 0.000 1.028 57 G CA -0.083 45.018 45.100 0.001 0.000 0.809 57 G HN 0.290 nan 8.290 nan 0.000 0.521 58 H N -0.286 118.613 119.070 -0.286 0.000 2.600 58 H HA 0.387 4.943 4.556 0.001 0.000 0.224 58 H C -1.485 173.581 175.328 -0.437 0.000 1.413 58 H CA -0.402 55.145 56.048 -0.836 0.000 1.401 58 H CB -0.081 29.241 29.762 -0.732 0.000 1.772 58 H HN 0.072 nan 8.280 nan 0.000 0.528 59 F N 0.870 120.896 119.950 0.127 0.000 2.611 59 F HA 0.443 4.971 4.527 0.002 0.000 0.324 59 F C -2.003 173.850 175.800 0.089 0.000 1.061 59 F CA -2.545 55.472 58.000 0.028 0.000 0.954 59 F CB 1.020 39.974 39.000 -0.077 0.000 1.301 59 F HN 0.189 nan 8.300 nan 0.000 0.482 60 P HA 0.040 nan 4.420 nan 0.000 0.262 60 P C -0.333 177.070 177.300 0.173 0.000 1.182 60 P CA 0.647 63.858 63.100 0.186 0.000 0.761 60 P CB 0.191 31.974 31.700 0.138 0.000 0.795 61 N N 0.077 118.877 118.700 0.166 0.000 2.753 61 N HA -0.235 4.506 4.740 0.002 0.000 0.251 61 N C 0.009 175.590 175.510 0.118 0.000 1.097 61 N CA 1.244 54.367 53.050 0.121 0.000 0.786 61 N CB -1.172 37.359 38.487 0.074 0.000 1.137 61 N HN 0.445 nan 8.380 nan 0.000 0.566 62 K N -0.075 120.432 120.400 0.178 0.000 2.956 62 K HA 0.227 4.548 4.320 0.002 0.000 0.239 62 K C -2.958 173.793 176.600 0.251 0.000 1.253 62 K CA -1.027 55.368 56.287 0.180 0.000 0.963 62 K CB 1.033 33.630 32.500 0.162 0.000 1.297 62 K HN -0.173 nan 8.250 nan 0.000 0.566 63 P HA 0.209 nan 4.420 nan 0.000 0.270 63 P C -0.554 176.879 177.300 0.221 0.000 1.242 63 P CA -0.178 63.002 63.100 0.133 0.000 0.768 63 P CB 0.516 32.047 31.700 -0.281 0.000 0.820 64 I N 4.584 125.460 120.570 0.510 0.000 2.478 64 I HA 0.237 4.409 4.170 0.002 0.000 0.287 64 I C 0.000 176.499 176.117 0.637 0.000 1.042 64 I CA -1.097 60.512 61.300 0.515 0.000 1.067 64 I CB 1.187 39.446 38.000 0.431 0.000 1.233 64 I HN 0.209 nan 8.210 nan 0.000 0.431 65 F N 8.584 128.778 119.950 0.406 0.000 2.541 65 F HA 0.301 4.828 4.527 0.001 0.000 0.378 65 F C -1.790 173.925 175.800 -0.142 0.000 1.068 65 F CA -1.577 56.469 58.000 0.076 0.000 1.199 65 F CB 0.444 39.522 39.000 0.131 0.000 1.091 65 F HN 0.260 nan 8.300 nan 0.000 0.555 66 P HA 0.060 nan 4.420 nan 0.000 0.264 66 P C 0.660 177.599 177.300 -0.603 0.000 1.193 66 P CA 0.448 63.005 63.100 -0.905 0.000 0.763 66 P CB 0.798 31.844 31.700 -1.090 0.000 0.810 67 G N 2.713 111.183 108.800 -0.550 0.000 2.440 67 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 67 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 67 G C 1.360 176.158 174.900 -0.171 0.000 1.154 67 G CA 1.074 45.752 45.100 -0.703 0.000 0.767 67 G HN 0.492 nan 8.290 nan 0.000 0.552 68 V N -0.767 119.037 119.914 -0.183 0.000 2.594 68 V HA -0.039 4.082 4.120 0.002 0.000 0.253 68 V C 2.593 178.644 176.094 -0.071 0.000 1.069 68 V CA 1.525 63.800 62.300 -0.041 0.000 1.082 68 V CB -0.496 31.267 31.823 -0.101 0.000 0.680 68 V HN 0.340 nan 8.190 nan 0.000 0.469 69 L N -0.649 120.439 121.223 -0.225 0.000 2.240 69 L HA 0.065 4.406 4.340 0.002 0.000 0.211 69 L C 2.596 179.513 176.870 0.077 0.000 1.106 69 L CA 1.238 55.949 54.840 -0.215 0.000 0.793 69 L CB -0.376 41.297 42.059 -0.642 0.000 0.927 69 L HN 0.286 nan 8.230 nan 0.000 0.446 70 I N -0.700 119.982 120.570 0.186 0.000 2.226 70 I HA -0.248 3.923 4.170 0.002 0.000 0.245 70 I C 2.460 178.760 176.117 0.304 0.000 1.100 70 I CA 1.010 62.561 61.300 0.419 0.000 1.374 70 I CB -0.295 37.978 38.000 0.455 0.000 1.057 70 I HN 0.010 nan 8.210 nan 0.000 0.413 71 V N 0.764 120.827 119.914 0.250 0.000 2.295 71 V HA -0.281 3.840 4.120 0.002 0.000 0.246 71 V C 2.544 178.757 176.094 0.200 0.000 1.049 71 V CA 2.151 64.576 62.300 0.209 0.000 1.024 71 V CB -0.656 31.274 31.823 0.179 0.000 0.648 71 V HN 0.417 nan 8.190 nan 0.000 0.447 72 E N 1.165 121.468 120.200 0.170 0.000 2.070 72 E HA -0.186 4.165 4.350 0.002 0.000 0.197 72 E C 2.203 178.772 176.600 -0.051 0.000 1.004 72 E CA 1.891 58.386 56.400 0.159 0.000 0.805 72 E CB -0.929 28.827 29.700 0.095 0.000 0.744 72 E HN 0.478 nan 8.360 nan 0.000 0.451 73 G N -0.015 108.712 108.800 -0.121 0.000 2.422 73 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 73 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 73 G C 1.603 175.867 174.900 -1.060 0.000 1.146 73 G CA 1.116 45.899 45.100 -0.529 0.000 0.769 73 G HN 0.278 nan 8.290 nan 0.000 0.547 74 M N 0.708 119.902 119.600 -0.676 0.000 2.175 74 M HA 0.071 4.552 4.480 0.002 0.000 0.264 74 M C 3.045 179.203 176.300 -0.236 0.000 1.063 74 M CA 1.227 56.285 55.300 -0.402 0.000 1.119 74 M CB -0.186 32.386 32.600 -0.047 0.000 1.377 74 M HN 0.294 nan 8.290 nan 0.000 0.415 75 A N 0.281 123.001 122.820 -0.166 0.000 1.877 75 A HA -0.217 4.104 4.320 0.002 0.000 0.216 75 A C 2.017 179.439 177.584 -0.270 0.000 1.186 75 A CA 1.636 53.531 52.037 -0.237 0.000 0.620 75 A CB -0.732 18.021 19.000 -0.412 0.000 0.822 75 A HN 0.551 nan 8.150 nan 0.000 0.443 76 Q N -0.350 119.255 119.800 -0.325 0.000 2.124 76 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 76 Q C 2.457 178.305 176.000 -0.252 0.000 0.977 76 Q CA 1.612 57.194 55.803 -0.367 0.000 0.850 76 Q CB -0.192 28.236 28.738 -0.516 0.000 0.901 76 Q HN 0.654 nan 8.270 nan 0.000 0.429 77 S N 0.371 115.904 115.700 -0.277 0.000 2.356 77 S HA -0.147 4.324 4.470 0.002 0.000 0.223 77 S C 1.958 176.509 174.600 -0.082 0.000 1.032 77 S CA 1.189 59.288 58.200 -0.168 0.000 1.005 77 S CB -0.658 62.438 63.200 -0.174 0.000 0.867 77 S HN 0.649 nan 8.310 nan 0.000 0.449 78 G N 1.218 109.955 108.800 -0.104 0.000 2.440 78 G HA2 -0.100 3.861 3.960 0.002 0.000 0.218 78 G HA3 -0.100 3.861 3.960 0.002 0.000 0.218 78 G C 1.458 176.276 174.900 -0.136 0.000 1.154 78 G CA 1.018 46.071 45.100 -0.079 0.000 0.767 78 G HN 0.568 nan 8.290 nan 0.000 0.552 79 G N 0.235 108.965 108.800 -0.116 0.000 2.418 79 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 79 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 79 G C 1.630 176.517 174.900 -0.022 0.000 1.158 79 G CA 0.867 45.938 45.100 -0.049 0.000 0.771 79 G HN 0.368 nan 8.290 nan 0.000 0.545 80 F N 0.651 120.469 119.950 -0.219 0.000 2.134 80 F HA -0.032 4.496 4.527 0.002 0.000 0.299 80 F C 2.345 178.007 175.800 -0.230 0.000 1.097 80 F CA 1.328 59.178 58.000 -0.249 0.000 1.264 80 F CB -0.158 38.682 39.000 -0.267 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.789 121.981 121.223 -0.052 0.000 2.012 81 L HA -0.122 4.219 4.340 0.002 0.000 0.210 81 L C 2.481 179.035 176.870 -0.526 0.000 1.073 81 L CA 2.176 56.901 54.840 -0.192 0.000 0.748 81 L CB -1.503 40.486 42.059 -0.117 0.000 0.891 81 L HN 0.160 nan 8.230 nan 0.000 0.431 82 A N -0.748 121.573 122.820 -0.832 0.000 1.859 82 A HA -0.254 4.067 4.320 0.002 0.000 0.217 82 A C 2.145 179.264 177.584 -0.775 0.000 1.198 82 A CA 2.226 53.333 52.037 -1.550 0.000 0.629 82 A CB -1.264 16.761 19.000 -1.625 0.000 0.830 82 A HN 0.457 nan 8.150 nan 0.000 0.446 83 F N 1.019 120.644 119.950 -0.541 0.000 2.046 83 F HA -0.221 4.308 4.527 0.002 0.000 0.297 83 F C 3.088 178.745 175.800 -0.239 0.000 1.123 83 F CA 2.204 60.073 58.000 -0.219 0.000 1.199 83 F CB -1.186 37.699 39.000 -0.192 0.000 0.972 83 F HN 0.400 nan 8.300 nan 0.000 0.474 84 T N -3.381 111.045 114.554 -0.215 0.000 2.788 84 T HA -0.164 4.187 4.350 0.002 0.000 0.268 84 T C 2.143 176.765 174.700 -0.129 0.000 1.044 84 T CA 1.513 63.489 62.100 -0.207 0.000 1.139 84 T CB -0.878 67.765 68.868 -0.375 0.000 0.867 84 T HN 0.142 nan 8.240 nan 0.000 0.454 85 S N 1.337 116.918 115.700 -0.197 0.000 2.370 85 S HA 0.021 4.492 4.470 0.002 0.000 0.226 85 S C 1.838 176.361 174.600 -0.127 0.000 1.033 85 S CA 0.926 59.057 58.200 -0.115 0.000 1.011 85 S CB -0.436 62.716 63.200 -0.080 0.000 0.852 85 S HN 0.237 nan 8.310 nan 0.000 0.457 86 L N -0.716 120.332 121.223 -0.292 0.000 2.127 86 L HA 0.146 4.487 4.340 0.002 0.000 0.203 86 L C 1.440 177.962 176.870 -0.580 0.000 1.080 86 L CA 1.368 55.856 54.840 -0.587 0.000 0.768 86 L CB -0.618 40.706 42.059 -1.225 0.000 0.924 86 L HN 0.484 nan 8.230 nan 0.000 0.444 87 W N -1.245 120.022 121.300 -0.056 0.000 2.534 87 W HA 0.514 5.176 4.660 0.002 0.000 0.339 87 W C 1.078 177.580 176.519 -0.028 0.000 0.961 87 W CA 0.507 57.825 57.345 -0.046 0.000 1.545 87 W CB -0.617 28.800 29.460 -0.072 0.000 1.104 87 W HN 0.181 nan 8.180 nan 0.000 0.538 88 G N 2.046 110.930 108.800 0.139 0.000 2.645 88 G HA2 -0.342 3.620 3.960 0.002 0.000 0.246 88 G HA3 -0.342 3.620 3.960 0.002 0.000 0.246 88 G C -0.805 174.182 174.900 0.144 0.000 1.322 88 G CA -0.384 44.795 45.100 0.133 0.000 0.898 88 G HN 0.079 nan 8.290 nan 0.000 0.573 89 F N 2.641 122.630 119.950 0.065 0.000 2.541 89 F HA 0.479 5.006 4.527 0.001 0.000 0.347 89 F C 0.394 176.240 175.800 0.076 0.000 1.242 89 F CA 0.014 58.053 58.000 0.066 0.000 1.123 89 F CB 0.320 39.422 39.000 0.169 0.000 1.354 89 F HN 0.354 nan 8.300 nan 0.000 0.621 90 D N 7.914 128.146 120.400 -0.279 0.000 2.378 90 D HA 0.262 4.903 4.640 0.002 0.000 0.265 90 D C -2.089 174.007 176.300 -0.339 0.000 1.229 90 D CA -1.875 51.990 54.000 -0.225 0.000 0.914 90 D CB 1.603 42.367 40.800 -0.061 0.000 1.140 90 D HN 0.193 nan 8.370 nan 0.000 0.516 91 P HA -0.106 nan 4.420 nan 0.000 0.219 91 P C 1.134 178.311 177.300 -0.205 0.000 1.146 91 P CA 0.768 63.670 63.100 -0.329 0.000 0.808 91 P CB 0.652 32.189 31.700 -0.272 0.000 0.779 92 E N -0.488 119.606 120.200 -0.176 0.000 2.106 92 E HA -0.132 4.219 4.350 0.002 0.000 0.192 92 E C 1.829 178.308 176.600 -0.202 0.000 0.984 92 E CA 1.048 57.359 56.400 -0.149 0.000 0.806 92 E CB -0.651 28.983 29.700 -0.110 0.000 0.750 92 E HN 0.044 nan 8.360 nan 0.000 0.458 93 I N 0.355 120.751 120.570 -0.289 0.000 2.333 93 I HA -0.032 4.139 4.170 0.002 0.000 0.246 93 I C 2.300 178.149 176.117 -0.447 0.000 1.106 93 I CA 1.103 62.119 61.300 -0.474 0.000 1.411 93 I CB -1.551 35.954 38.000 -0.826 0.000 1.082 93 I HN 0.140 nan 8.210 nan 0.000 0.420 94 A N 1.182 123.833 122.820 -0.281 0.000 1.940 94 A HA -0.268 4.053 4.320 0.002 0.000 0.219 94 A C 2.403 179.970 177.584 -0.028 0.000 1.176 94 A CA 2.028 54.053 52.037 -0.019 0.000 0.631 94 A CB -0.660 18.317 19.000 -0.038 0.000 0.814 94 A HN 0.427 nan 8.150 nan 0.000 0.446 95 K N -0.957 119.377 120.400 -0.111 0.000 2.280 95 K HA -0.122 4.199 4.320 0.002 0.000 0.202 95 K C 1.629 178.180 176.600 -0.081 0.000 1.047 95 K CA 1.631 57.864 56.287 -0.090 0.000 0.942 95 K CB -0.228 32.216 32.500 -0.095 0.000 0.739 95 K HN 0.387 nan 8.250 nan 0.000 0.457 96 T N -0.240 114.247 114.554 -0.112 0.000 3.144 96 T HA 0.139 4.490 4.350 0.002 0.000 0.249 96 T C -0.418 174.236 174.700 -0.076 0.000 1.089 96 T CA -0.082 61.958 62.100 -0.101 0.000 0.989 96 T CB 0.092 68.882 68.868 -0.130 0.000 0.992 96 T HN 0.012 nan 8.240 nan 0.000 0.540 97 K N 1.282 121.662 120.400 -0.034 0.000 2.328 97 K HA 0.706 5.027 4.320 0.002 0.000 0.246 97 K C -0.300 176.348 176.600 0.078 0.000 0.955 97 K CA -0.899 55.404 56.287 0.027 0.000 0.817 97 K CB 1.928 34.432 32.500 0.007 0.000 1.208 97 K HN 0.367 nan 8.250 nan 0.000 0.432 98 I N -2.409 118.190 120.570 0.048 0.000 3.170 98 I HA 0.725 4.896 4.170 0.002 0.000 0.312 98 I C -0.956 175.172 176.117 0.017 0.000 1.085 98 I CA -1.297 59.981 61.300 -0.037 0.000 0.999 98 I CB 1.976 39.849 38.000 -0.211 0.000 1.233 98 I HN 0.135 nan 8.210 nan 0.000 0.467 99 V N 1.810 121.667 119.914 -0.095 0.000 2.604 99 V HA 0.463 4.584 4.120 0.002 0.000 0.305 99 V C -1.265 174.736 176.094 -0.155 0.000 1.043 99 V CA -0.468 61.831 62.300 -0.001 0.000 0.888 99 V CB 1.400 33.285 31.823 0.104 0.000 0.995 99 V HN 0.600 nan 8.190 nan 0.000 0.429 100 Y N 2.433 122.762 120.300 0.048 0.000 2.376 100 Y HA 0.565 5.116 4.550 0.002 0.000 0.340 100 Y C -0.168 175.777 175.900 0.074 0.000 0.965 100 Y CA -0.621 57.524 58.100 0.075 0.000 1.078 100 Y CB 1.879 40.385 38.460 0.077 0.000 1.193 100 Y HN 0.550 nan 8.280 nan 0.000 0.452 101 F N 3.980 124.064 119.950 0.224 0.000 2.538 101 F HA 0.090 4.617 4.527 0.001 0.000 0.371 101 F C 0.949 176.836 175.800 0.145 0.000 1.087 101 F CA 0.596 58.689 58.000 0.156 0.000 1.250 101 F CB 0.726 39.794 39.000 0.112 0.000 1.110 101 F HN 0.616 nan 8.300 nan 0.000 0.570 102 M N 1.016 120.833 119.600 0.362 0.000 2.906 102 M HA 0.113 4.594 4.480 0.002 0.000 0.252 102 M C 0.260 176.676 176.300 0.193 0.000 1.359 102 M CA 0.548 55.979 55.300 0.219 0.000 1.239 102 M CB 0.368 33.057 32.600 0.148 0.000 1.229 102 M HN 0.592 nan 8.290 nan 0.000 0.547 103 T N -0.732 113.961 114.554 0.231 0.000 2.896 103 T HA 0.760 5.111 4.350 0.002 0.000 0.297 103 T C -0.790 174.029 174.700 0.198 0.000 1.108 103 T CA -0.815 61.380 62.100 0.159 0.000 1.004 103 T CB 2.311 71.243 68.868 0.106 0.000 1.159 103 T HN 0.098 nan 8.240 nan 0.000 0.499 104 I N 0.907 121.529 120.570 0.087 0.000 2.582 104 I HA 0.628 4.799 4.170 0.002 0.000 0.292 104 I C -1.183 174.954 176.117 0.034 0.000 1.066 104 I CA -0.681 60.659 61.300 0.067 0.000 1.053 104 I CB 2.376 40.348 38.000 -0.048 0.000 1.241 104 I HN 0.727 nan 8.210 nan 0.000 0.421 105 D N 4.397 124.819 120.400 0.037 0.000 2.602 105 D HA 0.394 5.035 4.640 0.002 0.000 0.236 105 D C -0.981 175.316 176.300 -0.004 0.000 1.209 105 D CA -0.430 53.579 54.000 0.014 0.000 0.831 105 D CB 1.451 42.266 40.800 0.025 0.000 1.478 105 D HN 0.295 nan 8.370 nan 0.000 0.438 106 K N -0.412 119.976 120.400 -0.020 0.000 3.077 106 K HA -0.139 4.182 4.320 0.002 0.000 0.264 106 K C -0.520 176.037 176.600 -0.072 0.000 1.008 106 K CA 0.227 56.494 56.287 -0.033 0.000 0.740 106 K CB -2.238 30.254 32.500 -0.012 0.000 1.273 106 K HN 0.300 nan 8.250 nan 0.000 0.477 107 V N -0.308 119.533 119.914 -0.123 0.000 2.465 107 V HA 0.469 4.590 4.120 0.002 0.000 0.279 107 V C 0.091 175.971 176.094 -0.356 0.000 1.045 107 V CA -0.342 61.805 62.300 -0.256 0.000 0.938 107 V CB 0.934 32.571 31.823 -0.310 0.000 0.986 107 V HN 0.329 nan 8.190 nan 0.000 0.467 108 K N 6.093 126.256 120.400 -0.394 0.000 2.397 108 K HA 0.560 4.881 4.320 0.002 0.000 0.253 108 K C -1.514 174.859 176.600 -0.378 0.000 0.932 108 K CA -0.223 55.882 56.287 -0.303 0.000 0.795 108 K CB 2.309 34.742 32.500 -0.110 0.000 1.159 108 K HN 0.690 nan 8.250 nan 0.000 0.424 109 F N 2.742 122.729 119.950 0.061 0.000 2.332 109 F HA 0.371 4.900 4.527 0.002 0.000 0.368 109 F C 1.280 177.121 175.800 0.068 0.000 1.110 109 F CA -0.630 57.414 58.000 0.073 0.000 1.087 109 F CB 1.220 40.268 39.000 0.080 0.000 1.235 109 F HN 0.405 nan 8.300 nan 0.000 0.470 110 R N 2.474 123.108 120.500 0.222 0.000 2.146 110 R HA 0.367 4.708 4.340 0.002 0.000 0.206 110 R C -0.107 176.276 176.300 0.137 0.000 1.049 110 R CA 0.639 56.825 56.100 0.143 0.000 1.029 110 R CB 0.590 30.947 30.300 0.096 0.000 0.949 110 R HN 0.458 nan 8.270 nan 0.000 0.471 111 I N 1.719 122.383 120.570 0.158 0.000 2.607 111 I HA 0.298 4.469 4.170 0.002 0.000 0.290 111 I C -2.570 173.635 176.117 0.147 0.000 1.129 111 I CA -2.692 58.685 61.300 0.128 0.000 1.042 111 I CB 2.471 40.531 38.000 0.100 0.000 1.242 111 I HN -0.221 nan 8.210 nan 0.000 0.421 112 P HA 0.171 nan 4.420 nan 0.000 0.271 112 P C -0.832 176.560 177.300 0.152 0.000 1.216 112 P CA -0.254 62.933 63.100 0.145 0.000 0.776 112 P CB 0.724 32.505 31.700 0.135 0.000 0.881 113 V N 2.838 122.871 119.914 0.198 0.000 2.398 113 V HA 0.534 4.655 4.120 0.002 0.000 0.286 113 V C 0.549 176.793 176.094 0.250 0.000 1.026 113 V CA -0.228 62.193 62.300 0.203 0.000 0.868 113 V CB 1.268 33.238 31.823 0.245 0.000 0.982 113 V HN 0.787 nan 8.190 nan 0.000 0.443 114 T N 3.237 117.883 114.554 0.154 0.000 2.916 114 T HA 0.648 4.999 4.350 0.002 0.000 0.292 114 T C -3.091 171.627 174.700 0.031 0.000 1.064 114 T CA -2.685 59.476 62.100 0.102 0.000 1.011 114 T CB 2.133 71.031 68.868 0.050 0.000 1.152 114 T HN 0.329 nan 8.240 nan 0.000 0.510 115 P HA 0.237 nan 4.420 nan 0.000 0.261 115 P C 1.128 178.418 177.300 -0.017 0.000 1.165 115 P CA 1.755 64.817 63.100 -0.064 0.000 0.759 115 P CB 0.000 31.630 31.700 -0.117 0.000 0.772 116 G N 1.737 110.539 108.800 0.003 0.000 2.194 116 G HA2 -0.177 3.784 3.960 0.002 0.000 0.236 116 G HA3 -0.177 3.784 3.960 0.002 0.000 0.236 116 G C -0.113 174.778 174.900 -0.015 0.000 0.987 116 G CA -0.342 44.755 45.100 -0.005 0.000 0.635 116 G HN 0.498 nan 8.290 nan 0.000 0.520 117 D N 0.167 120.556 120.400 -0.018 0.000 2.302 117 D HA 0.465 5.106 4.640 0.002 0.000 0.248 117 D C 0.628 176.890 176.300 -0.062 0.000 1.094 117 D CA -0.245 53.734 54.000 -0.035 0.000 0.897 117 D CB 0.905 41.691 40.800 -0.022 0.000 1.200 117 D HN 0.333 nan 8.370 nan 0.000 0.429 118 R N 2.962 123.413 120.500 -0.082 0.000 2.233 118 R HA 0.233 4.574 4.340 0.002 0.000 0.334 118 R C -0.905 175.314 176.300 -0.136 0.000 1.037 118 R CA -0.788 55.244 56.100 -0.114 0.000 0.920 118 R CB 0.089 30.271 30.300 -0.197 0.000 1.137 118 R HN 0.211 nan 8.270 nan 0.000 0.492 119 L N 4.318 125.443 121.223 -0.164 0.000 2.363 119 L HA 0.200 4.542 4.340 0.002 0.000 0.286 119 L C -0.238 176.382 176.870 -0.417 0.000 1.106 119 L CA 0.455 55.139 54.840 -0.261 0.000 0.859 119 L CB 0.778 42.641 42.059 -0.326 0.000 1.223 119 L HN 0.580 nan 8.230 nan 0.000 0.446 120 E N 4.213 124.259 120.200 -0.257 0.000 2.200 120 E HA 0.182 4.533 4.350 0.002 0.000 0.283 120 E C -1.391 175.112 176.600 -0.161 0.000 1.015 120 E CA -0.497 55.781 56.400 -0.204 0.000 0.819 120 E CB 0.551 30.225 29.700 -0.042 0.000 1.081 120 E HN 0.556 nan 8.360 nan 0.000 0.397 121 Y N 3.408 123.710 120.300 0.003 0.000 2.367 121 Y HA 0.228 4.778 4.550 0.001 0.000 0.342 121 Y C 0.142 175.979 175.900 -0.106 0.000 0.979 121 Y CA -0.850 57.258 58.100 0.014 0.000 1.161 121 Y CB 0.913 39.374 38.460 0.001 0.000 1.155 121 Y HN 0.410 nan 8.280 nan 0.000 0.503 122 H N 5.476 124.663 119.070 0.194 0.000 2.595 122 H HA 0.433 4.990 4.556 0.002 0.000 0.313 122 H C -1.194 174.203 175.328 0.114 0.000 1.023 122 H CA -0.651 55.472 56.048 0.126 0.000 1.218 122 H CB 1.538 31.353 29.762 0.089 0.000 1.403 122 H HN 0.538 nan 8.280 nan 0.000 0.477 123 L N 3.320 124.648 121.223 0.175 0.000 2.408 123 L HA 0.251 4.592 4.340 0.002 0.000 0.268 123 L C -0.041 176.903 176.870 0.122 0.000 0.986 123 L CA -0.584 54.337 54.840 0.135 0.000 0.820 123 L CB 2.407 44.523 42.059 0.095 0.000 1.303 123 L HN 0.664 nan 8.230 nan 0.000 0.411 124 E N 1.801 122.072 120.200 0.119 0.000 2.227 124 E HA 0.643 4.994 4.350 0.002 0.000 0.268 124 E C -1.290 175.386 176.600 0.128 0.000 0.907 124 E CA -1.041 55.428 56.400 0.115 0.000 0.786 124 E CB 2.163 31.922 29.700 0.099 0.000 1.191 124 E HN 0.176 nan 8.360 nan 0.000 0.411 125 V N 4.058 124.060 119.914 0.147 0.000 2.470 125 V HA -0.000 4.121 4.120 0.002 0.000 0.276 125 V C 0.995 177.163 176.094 0.123 0.000 1.040 125 V CA 0.077 62.484 62.300 0.178 0.000 1.008 125 V CB 0.354 32.312 31.823 0.226 0.000 0.990 125 V HN 0.752 nan 8.190 nan 0.000 0.477 126 L N 3.471 124.757 121.223 0.105 0.000 2.253 126 L HA 0.311 4.652 4.340 0.002 0.000 0.205 126 L C 0.957 177.845 176.870 0.030 0.000 1.078 126 L CA 0.731 55.609 54.840 0.063 0.000 0.805 126 L CB 0.100 42.194 42.059 0.058 0.000 0.963 126 L HN 0.596 nan 8.230 nan 0.000 0.459 127 K N -0.409 120.004 120.400 0.022 0.000 2.572 127 K HA 0.350 4.671 4.320 0.002 0.000 0.263 127 K C -1.702 174.829 176.600 -0.115 0.000 0.932 127 K CA -0.630 55.618 56.287 -0.065 0.000 0.838 127 K CB 1.654 34.112 32.500 -0.069 0.000 1.366 127 K HN 0.159 nan 8.250 nan 0.000 0.425 128 H N 0.647 119.477 119.070 -0.400 0.000 3.029 128 H HA 0.540 5.097 4.556 0.002 0.000 0.358 128 H C -1.975 173.005 175.328 -0.580 0.000 1.129 128 H CA -0.989 54.608 56.048 -0.752 0.000 1.230 128 H CB 1.442 30.230 29.762 -1.623 0.000 1.827 128 H HN 0.568 nan 8.280 nan 0.000 0.530 129 K N 3.043 123.138 120.400 -0.509 0.000 2.588 129 K HA 0.559 4.880 4.320 0.002 0.000 0.250 129 K C 0.458 176.929 176.600 -0.215 0.000 0.972 129 K CA -0.464 55.607 56.287 -0.360 0.000 0.821 129 K CB 1.860 34.199 32.500 -0.269 0.000 1.249 129 K HN 1.145 nan 8.250 nan 0.000 0.442 130 G N 3.103 111.814 108.800 -0.148 0.000 2.596 130 G HA2 -0.348 3.613 3.960 0.002 0.000 0.304 130 G HA3 -0.348 3.613 3.960 0.002 0.000 0.304 130 G C 0.625 175.539 174.900 0.024 0.000 1.189 130 G CA 0.557 45.621 45.100 -0.059 0.000 0.986 130 G HN 0.544 nan 8.290 nan 0.000 0.548 131 M N 0.603 120.240 119.600 0.063 0.000 2.514 131 M HA 0.358 4.839 4.480 0.002 0.000 0.258 131 M C 1.377 177.848 176.300 0.287 0.000 1.119 131 M CA 0.535 55.935 55.300 0.166 0.000 1.111 131 M CB -0.451 32.217 32.600 0.112 0.000 1.390 131 M HN 0.347 nan 8.290 nan 0.000 0.475 132 I N -0.088 120.562 120.570 0.133 0.000 2.325 132 I HA 0.072 4.243 4.170 0.002 0.000 0.291 132 I C -1.111 175.030 176.117 0.041 0.000 1.019 132 I CA -0.213 61.160 61.300 0.121 0.000 1.302 132 I CB 0.558 38.574 38.000 0.027 0.000 1.401 132 I HN 0.101 nan 8.210 nan 0.000 0.485 133 W N 5.492 126.806 121.300 0.025 0.000 2.619 133 W HA 0.446 5.107 4.660 0.003 0.000 0.327 133 W C -0.273 176.266 176.519 0.034 0.000 1.027 133 W CA -0.525 56.843 57.345 0.038 0.000 1.233 133 W CB 1.342 30.805 29.460 0.004 0.000 1.370 133 W HN 0.348 nan 8.180 nan 0.000 0.453 134 Q N 3.516 123.429 119.800 0.188 0.000 2.347 134 Q HA 0.617 4.958 4.340 0.002 0.000 0.262 134 Q C -0.893 175.201 176.000 0.158 0.000 0.980 134 Q CA -0.558 55.330 55.803 0.142 0.000 0.867 134 Q CB 1.386 30.169 28.738 0.076 0.000 1.242 134 Q HN 0.482 nan 8.270 nan 0.000 0.453 135 V N 0.465 120.468 119.914 0.148 0.000 2.914 135 V HA 1.056 5.177 4.120 0.002 0.000 0.314 135 V C -0.272 175.886 176.094 0.108 0.000 1.084 135 V CA -0.396 61.986 62.300 0.135 0.000 0.963 135 V CB 1.783 33.685 31.823 0.131 0.000 1.025 135 V HN 0.761 nan 8.190 nan 0.000 0.432 136 G N -0.308 108.552 108.800 0.100 0.000 2.696 136 G HA2 0.935 4.896 3.960 0.002 0.000 0.295 136 G HA3 0.935 4.896 3.960 0.002 0.000 0.295 136 G C -0.400 174.557 174.900 0.095 0.000 1.398 136 G CA -0.042 45.111 45.100 0.088 0.000 0.920 136 G HN 1.780 nan 8.290 nan 0.000 0.492 137 G N -0.882 107.975 108.800 0.094 0.000 2.399 137 G HA2 0.724 4.685 3.960 0.002 0.000 0.256 137 G HA3 0.724 4.685 3.960 0.002 0.000 0.256 137 G C -0.501 174.467 174.900 0.113 0.000 1.236 137 G CA 0.850 46.017 45.100 0.111 0.000 0.914 137 G HN 1.746 nan 8.290 nan 0.000 0.482 138 T N -2.284 112.362 114.554 0.154 0.000 2.883 138 T HA 0.856 5.207 4.350 0.002 0.000 0.296 138 T C -0.348 174.497 174.700 0.242 0.000 1.117 138 T CA 0.216 62.406 62.100 0.149 0.000 1.006 138 T CB 1.806 70.720 68.868 0.076 0.000 1.191 138 T HN 2.083 nan 8.240 nan 0.000 0.508 139 A N 1.393 124.349 122.820 0.228 0.000 2.304 139 A HA 0.732 5.053 4.320 0.002 0.000 0.323 139 A C -0.352 177.331 177.584 0.165 0.000 1.195 139 A CA -0.756 51.429 52.037 0.247 0.000 0.826 139 A CB 0.864 20.036 19.000 0.287 0.000 1.184 139 A HN 0.814 nan 8.150 nan 0.000 0.496 140 Q N 0.645 120.531 119.800 0.143 0.000 2.375 140 Q HA 0.640 4.981 4.340 0.002 0.000 0.271 140 Q C -1.503 174.520 176.000 0.038 0.000 1.074 140 Q CA -0.831 55.026 55.803 0.090 0.000 0.808 140 Q CB 2.927 31.722 28.738 0.095 0.000 1.327 140 Q HN 0.481 nan 8.270 nan 0.000 0.441 141 V N 2.132 122.060 119.914 0.023 0.000 2.482 141 V HA 0.153 4.274 4.120 0.002 0.000 0.295 141 V C -0.508 175.582 176.094 -0.006 0.000 1.026 141 V CA -0.543 61.755 62.300 -0.004 0.000 0.856 141 V CB 1.541 33.367 31.823 0.004 0.000 1.001 141 V HN 0.944 nan 8.190 nan 0.000 0.424 142 D N 4.494 124.879 120.400 -0.024 0.000 2.697 142 D HA -0.161 4.480 4.640 0.002 0.000 0.238 142 D C 1.297 177.590 176.300 -0.012 0.000 1.152 142 D CA 1.976 55.962 54.000 -0.023 0.000 0.666 142 D CB -1.016 39.772 40.800 -0.020 0.000 1.037 142 D HN 1.571 nan 8.370 nan 0.000 0.423 143 G N -0.016 108.780 108.800 -0.007 0.000 2.196 143 G HA2 -0.373 3.588 3.960 0.002 0.000 0.268 143 G HA3 -0.373 3.588 3.960 0.002 0.000 0.268 143 G C 0.405 175.296 174.900 -0.015 0.000 0.975 143 G CA 0.903 45.996 45.100 -0.011 0.000 0.648 143 G HN 0.622 nan 8.290 nan 0.000 0.538 144 K N 0.024 120.423 120.400 -0.002 0.000 2.164 144 K HA 0.561 4.882 4.320 0.002 0.000 0.258 144 K C 0.237 176.847 176.600 0.016 0.000 0.951 144 K CA -0.911 55.379 56.287 0.005 0.000 0.844 144 K CB 2.563 35.072 32.500 0.015 0.000 1.099 144 K HN -0.009 nan 8.250 nan 0.000 0.435 145 V N 3.677 123.600 119.914 0.015 0.000 2.446 145 V HA -0.035 4.086 4.120 0.002 0.000 0.276 145 V C 1.040 177.172 176.094 0.065 0.000 1.030 145 V CA 0.177 62.498 62.300 0.034 0.000 1.033 145 V CB 0.996 32.831 31.823 0.020 0.000 0.993 145 V HN 0.670 nan 8.190 nan 0.000 0.477 146 V N 4.240 124.211 119.914 0.095 0.000 2.949 146 V HA 0.457 4.578 4.120 0.002 0.000 0.245 146 V C 0.780 176.985 176.094 0.184 0.000 1.086 146 V CA 1.328 63.709 62.300 0.134 0.000 1.097 146 V CB 0.650 32.556 31.823 0.138 0.000 0.762 146 V HN 0.953 nan 8.190 nan 0.000 0.470 147 A N -0.380 122.540 122.820 0.166 0.000 2.604 147 A HA 0.758 5.079 4.320 0.002 0.000 0.295 147 A C -1.303 176.327 177.584 0.077 0.000 1.067 147 A CA -0.621 51.503 52.037 0.146 0.000 0.683 147 A CB 1.422 20.589 19.000 0.278 0.000 1.281 147 A HN 0.251 nan 8.150 nan 0.000 0.407 148 E N -0.323 119.872 120.200 -0.009 0.000 2.288 148 E HA 0.763 5.114 4.350 0.002 0.000 0.268 148 E C -0.531 176.043 176.600 -0.044 0.000 0.885 148 E CA -0.717 55.681 56.400 -0.002 0.000 0.767 148 E CB 2.465 32.157 29.700 -0.014 0.000 1.220 148 E HN 1.289 nan 8.360 nan 0.000 0.427 149 A N 2.030 124.856 122.820 0.010 0.000 2.608 149 A HA 0.537 4.858 4.320 0.002 0.000 0.292 149 A C -1.523 176.091 177.584 0.051 0.000 1.066 149 A CA -0.836 51.208 52.037 0.012 0.000 0.676 149 A CB 1.500 20.523 19.000 0.038 0.000 1.277 149 A HN 0.564 nan 8.150 nan 0.000 0.413 150 E N 0.078 120.311 120.200 0.055 0.000 2.288 150 E HA 0.673 5.024 4.350 0.002 0.000 0.268 150 E C -1.454 175.217 176.600 0.118 0.000 0.885 150 E CA -0.796 55.651 56.400 0.079 0.000 0.767 150 E CB 2.586 32.322 29.700 0.059 0.000 1.220 150 E HN 0.811 nan 8.360 nan 0.000 0.427 151 L N -1.239 120.072 121.223 0.146 0.000 2.582 151 L HA 0.627 4.968 4.340 0.002 0.000 0.257 151 L C -1.223 175.749 176.870 0.171 0.000 0.974 151 L CA -0.920 54.051 54.840 0.219 0.000 0.851 151 L CB 1.806 44.089 42.059 0.375 0.000 1.424 151 L HN 0.354 nan 8.230 nan 0.000 0.412 152 K N 1.455 121.972 120.400 0.194 0.000 2.376 152 K HA 0.931 5.252 4.320 0.002 0.000 0.257 152 K C -1.257 175.424 176.600 0.135 0.000 0.939 152 K CA -0.365 56.012 56.287 0.149 0.000 0.809 152 K CB 1.885 34.461 32.500 0.127 0.000 1.121 152 K HN 1.050 nan 8.250 nan 0.000 0.425 153 A N 4.137 127.013 122.820 0.093 0.000 2.423 153 A HA 0.726 5.047 4.320 0.002 0.000 0.304 153 A C -1.369 176.302 177.584 0.144 0.000 1.104 153 A CA -0.923 51.143 52.037 0.049 0.000 0.757 153 A CB 1.587 20.516 19.000 -0.119 0.000 1.313 153 A HN 0.798 nan 8.150 nan 0.000 0.423 154 M N 1.881 121.576 119.600 0.160 0.000 2.326 154 M HA 0.580 5.061 4.480 0.002 0.000 0.306 154 M C -1.811 174.601 176.300 0.187 0.000 1.054 154 M CA -0.598 54.812 55.300 0.184 0.000 0.922 154 M CB 1.105 33.802 32.600 0.162 0.000 1.632 154 M HN 0.609 nan 8.290 nan 0.000 0.436 155 I N 4.272 124.925 120.570 0.138 0.000 2.371 155 I HA 0.529 4.700 4.170 0.002 0.000 0.290 155 I C -0.012 176.176 176.117 0.118 0.000 1.028 155 I CA -0.228 61.117 61.300 0.074 0.000 1.345 155 I CB 1.140 39.065 38.000 -0.125 0.000 1.407 155 I HN 0.764 nan 8.210 nan 0.000 0.501 156 A N 5.709 128.616 122.820 0.146 0.000 2.454 156 A HA 0.555 4.876 4.320 0.002 0.000 0.302 156 A C -0.513 177.130 177.584 0.099 0.000 1.079 156 A CA -0.738 51.392 52.037 0.155 0.000 0.731 156 A CB 1.243 20.406 19.000 0.272 0.000 1.299 156 A HN 0.569 nan 8.150 nan 0.000 0.413 157 E N 0.809 121.050 120.200 0.069 0.000 2.414 157 E HA -0.004 4.347 4.350 0.002 0.000 0.263 157 E C 1.104 177.734 176.600 0.050 0.000 1.000 157 E CA 0.103 56.521 56.400 0.030 0.000 0.914 157 E CB 0.708 30.419 29.700 0.018 0.000 0.948 157 E HN 0.679 nan 8.360 nan 0.000 0.444 158 R N 2.644 123.154 120.500 0.018 0.000 2.307 158 R HA 0.008 4.349 4.340 0.002 0.000 0.199 158 R C 0.009 176.321 176.300 0.019 0.000 1.000 158 R CA 0.239 56.350 56.100 0.019 0.000 1.023 158 R CB 0.001 30.292 30.300 -0.015 0.000 0.908 158 R HN 0.537 nan 8.270 nan 0.000 0.473 159 E N 0.000 120.208 120.200 0.013 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 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