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 2ce4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTLPQLPYA YDALEPHIDA RTMEIHHTKH HQTYVDNANK ALEXTEFADL DATA SEQUENCE PVEQLIQQLD RVPADKKGAL RNNAGGHANH SMFWQIMGQX XXXXXANQPS DATA SEQUENCE GELLDAINSA FGSFDAFKQK FEDAAKTRFG SGWAWLVVKD GKLDVVSTAN DATA SEQUENCE QDNPLMGEAI AGVSGTPILG VDVWEHAYYL NYQNRRPDYL AAFWNVVNWD DATA SEQUENCE EVSKRYAAAK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.822 19.000 -0.297 0.000 0.831 2 Y N 2.093 122.392 120.300 -0.002 0.000 2.352 2 Y HA 0.623 5.174 4.550 0.000 0.000 0.326 2 Y C 0.964 176.817 175.900 -0.079 0.000 1.166 2 Y CA -0.421 57.660 58.100 -0.033 0.000 1.182 2 Y CB 1.106 39.462 38.460 -0.173 0.000 1.216 2 Y HN 0.594 nan 8.280 nan 0.000 0.474 3 T N -0.514 114.115 114.554 0.125 0.000 2.916 3 T HA 0.547 4.897 4.350 0.001 0.000 0.292 3 T C -0.951 173.751 174.700 0.004 0.000 1.055 3 T CA -1.022 61.097 62.100 0.031 0.000 1.009 3 T CB 1.543 70.444 68.868 0.055 0.000 1.118 3 T HN 0.414 nan 8.240 nan 0.000 0.497 4 L N 3.717 124.899 121.223 -0.068 0.000 2.477 4 L HA 0.383 4.723 4.340 0.001 0.000 0.272 4 L C -1.965 174.930 176.870 0.042 0.000 1.157 4 L CA -1.188 53.580 54.840 -0.120 0.000 0.889 4 L CB -0.042 41.880 42.059 -0.229 0.000 1.158 4 L HN 0.558 nan 8.230 nan 0.000 0.473 5 P HA 0.194 nan 4.420 nan 0.000 0.277 5 P C -1.430 175.981 177.300 0.186 0.000 1.240 5 P CA -0.649 62.563 63.100 0.187 0.000 0.798 5 P CB 0.776 32.635 31.700 0.265 0.000 0.979 6 Q N 0.946 120.786 119.800 0.067 0.000 2.352 6 Q HA 0.283 4.624 4.340 0.001 0.000 0.260 6 Q C -0.111 175.761 176.000 -0.214 0.000 0.976 6 Q CA -0.343 55.435 55.803 -0.042 0.000 0.881 6 Q CB -0.110 28.588 28.738 -0.067 0.000 1.235 6 Q HN 0.295 nan 8.270 nan 0.000 0.419 7 L N 4.112 125.028 121.223 -0.512 0.000 2.483 7 L HA 0.068 4.408 4.340 0.001 0.000 0.276 7 L C -1.385 175.121 176.870 -0.607 0.000 1.213 7 L CA -0.901 53.491 54.840 -0.746 0.000 0.843 7 L CB 0.136 41.594 42.059 -1.000 0.000 1.107 7 L HN 0.676 nan 8.230 nan 0.000 0.487 8 P HA 0.039 nan 4.420 nan 0.000 0.245 8 P C -1.470 175.614 177.300 -0.360 0.000 1.212 8 P CA 0.602 63.433 63.100 -0.448 0.000 0.774 8 P CB 0.057 31.598 31.700 -0.264 0.000 0.999 9 Y N -3.498 116.723 120.300 -0.133 0.000 2.670 9 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 9 Y C -0.354 175.423 175.900 -0.205 0.000 1.185 9 Y CA -2.953 55.075 58.100 -0.120 0.000 1.053 9 Y CB 0.044 38.466 38.460 -0.064 0.000 1.298 9 Y HN -0.174 nan 8.280 nan 0.000 0.459 10 A N 0.379 123.232 122.820 0.056 0.000 2.406 10 A HA 0.285 4.605 4.320 0.001 0.000 0.243 10 A C 0.048 177.651 177.584 0.031 0.000 1.082 10 A CA -0.229 51.764 52.037 -0.073 0.000 0.786 10 A CB -0.254 18.738 19.000 -0.015 0.000 1.029 10 A HN 0.808 nan 8.150 nan 0.000 0.495 11 Y N 0.519 120.854 120.300 0.058 0.000 2.256 11 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 11 Y C 1.838 177.787 175.900 0.080 0.000 1.155 11 Y CA 2.127 60.265 58.100 0.063 0.000 1.203 11 Y CB -0.407 38.075 38.460 0.037 0.000 0.980 11 Y HN 0.809 nan 8.280 nan 0.000 0.530 12 D N -1.360 119.158 120.400 0.197 0.000 2.325 12 D HA 0.159 4.799 4.640 0.001 0.000 0.225 12 D C 1.603 177.948 176.300 0.076 0.000 1.096 12 D CA 0.622 54.695 54.000 0.122 0.000 0.844 12 D CB -0.416 40.437 40.800 0.087 0.000 0.925 12 D HN 0.149 nan 8.370 nan 0.000 0.513 13 A N 0.222 123.085 122.820 0.072 0.000 2.119 13 A HA 0.121 4.442 4.320 0.001 0.000 0.216 13 A C 1.806 179.362 177.584 -0.047 0.000 1.152 13 A CA 0.424 52.464 52.037 0.005 0.000 0.708 13 A CB -0.387 18.614 19.000 0.001 0.000 0.805 13 A HN 0.371 nan 8.150 nan 0.000 0.460 14 L N -0.126 121.086 121.223 -0.019 0.000 2.667 14 L HA 0.155 4.495 4.340 0.001 0.000 0.232 14 L C -0.006 176.918 176.870 0.090 0.000 1.138 14 L CA -0.329 54.524 54.840 0.022 0.000 0.921 14 L CB -0.174 41.895 42.059 0.017 0.000 1.180 14 L HN 0.249 nan 8.230 nan 0.000 0.487 15 E N 2.106 122.321 120.200 0.025 0.000 2.418 15 E HA 0.036 4.387 4.350 0.001 0.000 0.261 15 E C -1.447 175.010 176.600 -0.238 0.000 1.070 15 E CA -1.064 55.305 56.400 -0.052 0.000 0.931 15 E CB 0.717 30.399 29.700 -0.030 0.000 0.954 15 E HN 0.014 nan 8.360 nan 0.000 0.439 16 P HA 0.008 nan 4.420 nan 0.000 0.253 16 P C 0.618 177.843 177.300 -0.124 0.000 1.260 16 P CA 0.560 63.526 63.100 -0.224 0.000 0.800 16 P CB 0.204 31.792 31.700 -0.186 0.000 1.162 17 H N 0.386 119.541 119.070 0.141 0.000 2.353 17 H HA 0.092 4.649 4.556 0.001 0.000 0.300 17 H C 1.081 176.622 175.328 0.355 0.000 1.090 17 H CA 0.908 57.098 56.048 0.237 0.000 1.327 17 H CB -0.005 29.852 29.762 0.157 0.000 1.383 17 H HN 0.230 nan 8.280 nan 0.000 0.508 18 I N 2.685 123.479 120.570 0.373 0.000 2.498 18 I HA 0.070 4.240 4.170 0.001 0.000 0.290 18 I C -0.321 175.927 176.117 0.218 0.000 1.032 18 I CA -1.055 60.465 61.300 0.366 0.000 1.073 18 I CB 2.486 40.747 38.000 0.434 0.000 1.251 18 I HN 0.063 nan 8.210 nan 0.000 0.426 19 D N 5.343 125.843 120.400 0.168 0.000 2.339 19 D HA 0.177 4.818 4.640 0.001 0.000 0.245 19 D C 0.795 177.170 176.300 0.125 0.000 1.115 19 D CA -0.461 53.597 54.000 0.097 0.000 0.917 19 D CB 2.092 42.916 40.800 0.039 0.000 1.192 19 D HN 0.596 nan 8.370 nan 0.000 0.428 20 A N 2.320 125.200 122.820 0.099 0.000 1.930 20 A HA -0.196 4.125 4.320 0.001 0.000 0.217 20 A C 2.243 179.867 177.584 0.068 0.000 1.175 20 A CA 1.317 53.425 52.037 0.119 0.000 0.627 20 A CB -0.561 18.506 19.000 0.111 0.000 0.815 20 A HN 0.704 nan 8.150 nan 0.000 0.443 21 R N -0.815 119.709 120.500 0.040 0.000 2.096 21 R HA -0.110 4.230 4.340 0.001 0.000 0.235 21 R C 2.088 178.401 176.300 0.021 0.000 1.127 21 R CA 1.938 58.041 56.100 0.003 0.000 0.968 21 R CB -0.485 29.820 30.300 0.008 0.000 0.861 21 R HN 0.479 nan 8.270 nan 0.000 0.440 22 T N 1.166 115.770 114.554 0.084 0.000 2.708 22 T HA -0.123 4.227 4.350 0.001 0.000 0.266 22 T C 1.828 176.667 174.700 0.232 0.000 1.037 22 T CA 1.356 63.546 62.100 0.150 0.000 1.146 22 T CB -0.059 68.916 68.868 0.179 0.000 0.865 22 T HN 0.142 nan 8.240 nan 0.000 0.435 23 M N 1.068 120.812 119.600 0.241 0.000 2.106 23 M HA -0.117 4.364 4.480 0.001 0.000 0.259 23 M C 2.277 178.581 176.300 0.006 0.000 1.068 23 M CA 1.566 57.036 55.300 0.282 0.000 1.100 23 M CB -1.060 31.737 32.600 0.329 0.000 1.351 23 M HN 0.391 nan 8.290 nan 0.000 0.404 24 E N 0.412 120.406 120.200 -0.343 0.000 2.046 24 E HA -0.119 4.231 4.350 0.001 0.000 0.190 24 E C 2.039 178.473 176.600 -0.277 0.000 0.982 24 E CA 0.900 56.805 56.400 -0.826 0.000 0.800 24 E CB 0.041 29.263 29.700 -0.798 0.000 0.756 24 E HN 0.477 nan 8.360 nan 0.000 0.449 25 I N 0.138 120.662 120.570 -0.077 0.000 2.202 25 I HA -0.268 3.902 4.170 0.001 0.000 0.242 25 I C 2.526 178.749 176.117 0.177 0.000 1.091 25 I CA 1.441 62.747 61.300 0.011 0.000 1.368 25 I CB -0.524 37.497 38.000 0.035 0.000 1.058 25 I HN 0.300 nan 8.210 nan 0.000 0.410 26 H N -0.324 118.875 119.070 0.214 0.000 2.353 26 H HA -0.278 4.278 4.556 0.000 0.000 0.298 26 H C 2.435 178.029 175.328 0.444 0.000 1.103 26 H CA 1.963 58.238 56.048 0.378 0.000 1.293 26 H CB 0.092 30.200 29.762 0.577 0.000 1.372 26 H HN 0.400 nan 8.280 nan 0.000 0.501 27 H N -0.697 118.541 119.070 0.278 0.000 2.329 27 H HA -0.073 4.483 4.556 0.000 0.000 0.306 27 H C 2.194 177.581 175.328 0.098 0.000 1.062 27 H CA 1.685 57.821 56.048 0.147 0.000 1.364 27 H CB 0.166 29.827 29.762 -0.169 0.000 1.409 27 H HN 0.489 nan 8.280 nan 0.000 0.519 28 T N -1.502 112.986 114.554 -0.109 0.000 3.067 28 T HA 0.064 4.414 4.350 0.001 0.000 0.261 28 T C 1.512 176.115 174.700 -0.161 0.000 1.110 28 T CA 0.239 62.221 62.100 -0.197 0.000 1.113 28 T CB 0.316 69.109 68.868 -0.124 0.000 0.917 28 T HN 0.135 nan 8.240 nan 0.000 0.499 29 K N 0.246 120.565 120.400 -0.136 0.000 2.324 29 K HA 0.247 4.568 4.320 0.001 0.000 0.222 29 K C 2.292 178.715 176.600 -0.295 0.000 1.107 29 K CA 0.480 56.628 56.287 -0.231 0.000 0.873 29 K CB -0.645 31.678 32.500 -0.295 0.000 1.270 29 K HN 0.324 nan 8.250 nan 0.000 0.456 30 H N 0.644 119.590 119.070 -0.207 0.000 2.293 30 H HA -0.090 4.467 4.556 0.001 0.000 0.300 30 H C 2.192 177.248 175.328 -0.454 0.000 1.082 30 H CA 1.736 57.531 56.048 -0.423 0.000 1.308 30 H CB -0.157 29.309 29.762 -0.494 0.000 1.375 30 H HN 0.430 nan 8.280 nan 0.000 0.495 31 H N 0.354 119.361 119.070 -0.106 0.000 2.357 31 H HA -0.142 4.414 4.556 0.001 0.000 0.301 31 H C 2.490 177.821 175.328 0.004 0.000 1.082 31 H CA 1.030 57.101 56.048 0.039 0.000 1.342 31 H CB 0.464 30.422 29.762 0.327 0.000 1.389 31 H HN 0.162 nan 8.280 nan 0.000 0.511 32 Q N 0.339 120.116 119.800 -0.038 0.000 2.112 32 Q HA -0.133 4.208 4.340 0.001 0.000 0.206 32 Q C 2.179 178.122 176.000 -0.094 0.000 0.987 32 Q CA 2.526 58.252 55.803 -0.129 0.000 0.858 32 Q CB -0.431 28.206 28.738 -0.168 0.000 0.905 32 Q HN 0.372 nan 8.270 nan 0.000 0.420 33 T N -0.150 114.305 114.554 -0.165 0.000 2.857 33 T HA -0.100 4.251 4.350 0.001 0.000 0.266 33 T C 1.082 175.741 174.700 -0.068 0.000 1.048 33 T CA 1.175 63.173 62.100 -0.170 0.000 1.139 33 T CB -0.379 68.320 68.868 -0.282 0.000 0.874 33 T HN 0.309 nan 8.240 nan 0.000 0.455 34 Y N 1.267 121.610 120.300 0.070 0.000 2.128 34 Y HA -0.113 4.438 4.550 0.001 0.000 0.284 34 Y C 2.580 178.551 175.900 0.119 0.000 1.154 34 Y CA -0.099 58.074 58.100 0.121 0.000 1.149 34 Y CB -1.342 37.226 38.460 0.179 0.000 0.976 34 Y HN 0.025 nan 8.280 nan 0.000 0.505 35 V N 0.205 120.244 119.914 0.209 0.000 2.261 35 V HA -0.270 3.850 4.120 0.001 0.000 0.246 35 V C 2.023 178.151 176.094 0.056 0.000 1.047 35 V CA 2.104 64.431 62.300 0.044 0.000 1.015 35 V CB -0.649 31.093 31.823 -0.135 0.000 0.642 35 V HN 0.299 nan 8.190 nan 0.000 0.446 36 D N 0.582 120.994 120.400 0.020 0.000 2.106 36 D HA -0.167 4.473 4.640 0.001 0.000 0.191 36 D C 1.953 178.270 176.300 0.029 0.000 0.997 36 D CA 1.559 55.561 54.000 0.003 0.000 0.834 36 D CB -0.486 40.300 40.800 -0.022 0.000 0.956 36 D HN 0.379 nan 8.370 nan 0.000 0.448 37 N N 0.137 118.875 118.700 0.063 0.000 2.457 37 N HA 0.013 4.754 4.740 0.001 0.000 0.180 37 N C 1.512 177.079 175.510 0.095 0.000 1.050 37 N CA 0.763 53.858 53.050 0.076 0.000 0.906 37 N CB -0.102 38.447 38.487 0.104 0.000 0.968 37 N HN 0.132 nan 8.380 nan 0.000 0.445 38 A N 1.191 124.092 122.820 0.135 0.000 1.872 38 A HA -0.044 4.276 4.320 0.001 0.000 0.214 38 A C 2.018 179.617 177.584 0.025 0.000 1.187 38 A CA 1.005 53.135 52.037 0.154 0.000 0.614 38 A CB -0.340 18.866 19.000 0.343 0.000 0.826 38 A HN 0.149 nan 8.150 nan 0.000 0.442 39 N N -0.098 118.593 118.700 -0.015 0.000 2.223 39 N HA -0.135 4.605 4.740 0.001 0.000 0.185 39 N C 1.815 177.290 175.510 -0.059 0.000 1.016 39 N CA 1.574 54.565 53.050 -0.099 0.000 0.863 39 N CB -0.284 38.160 38.487 -0.072 0.000 0.983 39 N HN 0.483 nan 8.380 nan 0.000 0.429 40 K N 0.778 121.166 120.400 -0.019 0.000 2.103 40 K HA 0.169 4.490 4.320 0.001 0.000 0.204 40 K C 1.918 178.513 176.600 -0.009 0.000 1.052 40 K CA 0.981 57.261 56.287 -0.011 0.000 0.945 40 K CB -0.533 31.968 32.500 0.002 0.000 0.722 40 K HN 0.287 nan 8.250 nan 0.000 0.443 41 A N 0.246 123.065 122.820 -0.001 0.000 2.067 41 A HA 0.249 4.569 4.320 0.001 0.000 0.217 41 A C 2.090 179.664 177.584 -0.017 0.000 1.156 41 A CA 1.084 53.121 52.037 -0.001 0.000 0.683 41 A CB -0.342 18.667 19.000 0.015 0.000 0.808 41 A HN 0.452 nan 8.150 nan 0.000 0.455 42 L N -0.541 120.659 121.223 -0.038 0.000 2.509 42 L HA 0.087 4.427 4.340 0.001 0.000 0.222 42 L C 1.217 178.073 176.870 -0.024 0.000 1.123 42 L CA 0.050 54.863 54.840 -0.044 0.000 0.856 42 L CB -0.115 41.866 42.059 -0.128 0.000 0.985 42 L HN 0.490 nan 8.230 nan 0.000 0.456 46 E N 0.221 120.550 120.200 0.215 0.000 2.498 46 E HA 0.280 4.630 4.350 0.001 0.000 0.203 46 E C 0.389 176.963 176.600 -0.042 0.000 1.013 46 E CA 0.067 56.501 56.400 0.056 0.000 0.927 46 E CB 0.213 29.890 29.700 -0.039 0.000 1.012 46 E HN 0.497 nan 8.360 nan 0.000 0.482 47 F N 0.856 120.801 119.950 -0.007 0.000 2.664 47 F HA 0.391 4.919 4.527 0.000 0.000 0.303 47 F C 1.912 177.704 175.800 -0.012 0.000 1.092 47 F CA -0.297 57.704 58.000 0.002 0.000 1.305 47 F CB 0.743 39.751 39.000 0.013 0.000 1.054 47 F HN 0.112 nan 8.300 nan 0.000 0.565 48 A N -0.646 122.237 122.820 0.105 0.000 2.239 48 A HA -0.080 4.240 4.320 0.001 0.000 0.209 48 A C 1.364 178.946 177.584 -0.004 0.000 1.171 48 A CA 1.267 53.303 52.037 -0.001 0.000 0.768 48 A CB -0.456 18.523 19.000 -0.034 0.000 0.790 48 A HN 0.208 nan 8.150 nan 0.000 0.478 49 D N -0.907 119.511 120.400 0.031 0.000 2.392 49 D HA 0.203 4.843 4.640 0.001 0.000 0.206 49 D C 0.460 176.805 176.300 0.076 0.000 1.046 49 D CA 0.034 54.055 54.000 0.035 0.000 0.865 49 D CB 0.119 40.923 40.800 0.006 0.000 0.969 49 D HN 0.371 nan 8.370 nan 0.000 0.509 50 L N 1.896 123.184 121.223 0.108 0.000 2.439 50 L HA 0.293 4.633 4.340 0.001 0.000 0.269 50 L C -1.860 175.146 176.870 0.226 0.000 1.179 50 L CA -1.644 53.282 54.840 0.143 0.000 0.828 50 L CB -0.082 42.076 42.059 0.165 0.000 1.106 50 L HN -0.136 nan 8.230 nan 0.000 0.467 51 P HA 0.009 nan 4.420 nan 0.000 0.274 51 P C 0.665 178.071 177.300 0.176 0.000 1.237 51 P CA -0.373 62.840 63.100 0.188 0.000 0.793 51 P CB 1.044 32.801 31.700 0.096 0.000 0.977 52 V N 1.420 121.362 119.914 0.048 0.000 2.407 52 V HA -0.260 3.860 4.120 0.001 0.000 0.248 52 V C 1.821 177.894 176.094 -0.035 0.000 1.055 52 V CA 2.125 64.378 62.300 -0.079 0.000 1.049 52 V CB -1.007 30.542 31.823 -0.457 0.000 0.662 52 V HN 0.478 nan 8.190 nan 0.000 0.455 53 E N -0.350 119.817 120.200 -0.055 0.000 2.118 53 E HA -0.259 4.091 4.350 0.001 0.000 0.195 53 E C 2.205 178.797 176.600 -0.013 0.000 0.992 53 E CA 1.690 58.057 56.400 -0.055 0.000 0.804 53 E CB -0.226 29.441 29.700 -0.055 0.000 0.741 53 E HN 0.697 nan 8.360 nan 0.000 0.458 54 Q N -0.248 119.570 119.800 0.031 0.000 2.163 54 Q HA -0.008 4.333 4.340 0.001 0.000 0.198 54 Q C 2.181 178.234 176.000 0.088 0.000 0.954 54 Q CA 0.408 56.242 55.803 0.053 0.000 0.851 54 Q CB 0.029 28.806 28.738 0.065 0.000 0.928 54 Q HN 0.296 nan 8.270 nan 0.000 0.459 55 L N 1.178 122.479 121.223 0.131 0.000 2.042 55 L HA -0.179 4.162 4.340 0.001 0.000 0.210 55 L C 2.197 179.123 176.870 0.095 0.000 1.076 55 L CA 1.422 56.364 54.840 0.170 0.000 0.749 55 L CB -0.261 41.947 42.059 0.248 0.000 0.893 55 L HN 0.379 nan 8.230 nan 0.000 0.432 56 I N -3.412 117.187 120.570 0.048 0.000 3.001 56 I HA -0.162 4.008 4.170 0.001 0.000 0.268 56 I C 1.745 177.852 176.117 -0.017 0.000 1.267 56 I CA 0.858 62.157 61.300 -0.001 0.000 1.472 56 I CB -0.522 37.450 38.000 -0.047 0.000 1.089 56 I HN 0.375 nan 8.210 nan 0.000 0.468 57 Q N 0.935 120.736 119.800 0.000 0.000 2.451 57 Q HA 0.061 4.402 4.340 0.001 0.000 0.206 57 Q C 0.924 176.940 176.000 0.026 0.000 0.947 57 Q CA 0.498 56.301 55.803 -0.000 0.000 0.937 57 Q CB 0.213 28.951 28.738 -0.001 0.000 1.025 57 Q HN 0.682 nan 8.270 nan 0.000 0.511 58 Q N -0.057 119.775 119.800 0.053 0.000 2.141 58 Q HA 0.205 4.545 4.340 0.001 0.000 0.248 58 Q C 1.065 177.078 176.000 0.021 0.000 0.834 58 Q CA -0.148 55.709 55.803 0.089 0.000 1.096 58 Q CB 0.724 29.588 28.738 0.211 0.000 1.189 58 Q HN 0.327 nan 8.270 nan 0.000 0.471 59 L N 0.049 121.260 121.223 -0.020 0.000 2.027 59 L HA -0.088 4.252 4.340 0.001 0.000 0.206 59 L C 0.577 177.407 176.870 -0.066 0.000 1.074 59 L CA 0.929 55.729 54.840 -0.068 0.000 0.745 59 L CB 0.009 42.042 42.059 -0.043 0.000 0.898 59 L HN 0.191 nan 8.230 nan 0.000 0.433 60 D N 0.694 121.079 120.400 -0.026 0.000 2.489 60 D HA 0.096 4.736 4.640 0.001 0.000 0.237 60 D C 0.786 177.091 176.300 0.008 0.000 1.212 60 D CA 0.517 54.510 54.000 -0.012 0.000 1.058 60 D CB 0.749 41.549 40.800 -0.000 0.000 1.098 60 D HN 0.212 nan 8.370 nan 0.000 0.509 61 R N -0.598 119.898 120.500 -0.007 0.000 1.778 61 R HA -0.073 4.267 4.340 0.001 0.000 0.029 61 R C 0.297 176.590 176.300 -0.012 0.000 0.821 61 R CA 0.135 56.271 56.100 0.060 0.000 3.483 61 R CB -0.074 30.330 30.300 0.173 0.000 0.790 61 R HN 0.229 nan 8.270 nan 0.000 0.574 62 V N 1.657 121.382 119.914 -0.315 0.000 3.051 62 V HA 0.473 4.593 4.120 0.001 0.000 0.306 62 V C -2.191 173.777 176.094 -0.210 0.000 1.083 62 V CA -1.378 60.581 62.300 -0.567 0.000 1.104 62 V CB 0.174 31.535 31.823 -0.769 0.000 1.027 62 V HN 0.006 nan 8.190 nan 0.000 0.483 63 P HA 0.103 nan 4.420 nan 0.000 0.267 63 P C 0.701 177.967 177.300 -0.056 0.000 1.195 63 P CA 0.799 63.865 63.100 -0.057 0.000 0.773 63 P CB 0.320 31.998 31.700 -0.035 0.000 0.837 64 A N 2.547 125.350 122.820 -0.027 0.000 2.019 64 A HA -0.179 4.141 4.320 0.001 0.000 0.219 64 A C 1.507 179.080 177.584 -0.019 0.000 1.164 64 A CA 1.961 53.985 52.037 -0.020 0.000 0.644 64 A CB -0.832 nan 19.000 nan 0.000 0.805 64 A HN 0.699 nan 8.150 nan 0.000 0.449 65 D N -2.142 118.247 120.400 -0.018 0.000 2.407 65 D HA 0.024 4.665 4.640 0.001 0.000 0.208 65 D C 0.980 177.272 176.300 -0.013 0.000 1.083 65 D CA 0.215 54.209 54.000 -0.009 0.000 0.844 65 D CB -0.071 40.728 40.800 -0.003 0.000 0.967 65 D HN 0.206 nan 8.370 nan 0.000 0.506 66 K N 0.714 121.096 120.400 -0.030 0.000 2.358 66 K HA 0.091 4.411 4.320 0.001 0.000 0.197 66 K C 1.719 178.294 176.600 -0.042 0.000 1.025 66 K CA -0.120 56.145 56.287 -0.035 0.000 1.104 66 K CB 1.043 33.508 32.500 -0.058 0.000 0.855 66 K HN 0.164 nan 8.250 nan 0.000 0.531 67 K N 0.997 121.371 120.400 -0.044 0.000 2.057 67 K HA -0.081 4.239 4.320 0.001 0.000 0.206 67 K C 1.908 178.501 176.600 -0.011 0.000 1.050 67 K CA 1.487 57.748 56.287 -0.044 0.000 0.935 67 K CB -0.129 32.346 32.500 -0.041 0.000 0.715 67 K HN 0.126 nan 8.250 nan 0.000 0.439 68 G N 0.447 109.251 108.800 0.006 0.000 2.404 68 G HA2 -0.234 3.727 3.960 0.001 0.000 0.215 68 G HA3 -0.234 3.727 3.960 0.001 0.000 0.215 68 G C 1.571 176.499 174.900 0.046 0.000 1.174 68 G CA 0.851 45.968 45.100 0.029 0.000 0.780 68 G HN 0.427 nan 8.290 nan 0.000 0.537 69 A N 0.271 123.116 122.820 0.042 0.000 1.930 69 A HA 0.185 4.506 4.320 0.001 0.000 0.217 69 A C 2.413 180.039 177.584 0.071 0.000 1.175 69 A CA 1.080 53.155 52.037 0.063 0.000 0.627 69 A CB -0.286 18.745 19.000 0.051 0.000 0.815 69 A HN 0.356 nan 8.150 nan 0.000 0.443 70 L N -1.338 119.911 121.223 0.043 0.000 2.095 70 L HA -0.069 4.271 4.340 0.001 0.000 0.204 70 L C 2.702 179.604 176.870 0.054 0.000 1.080 70 L CA 1.287 56.159 54.840 0.053 0.000 0.759 70 L CB -0.463 41.600 42.059 0.006 0.000 0.914 70 L HN 0.456 nan 8.230 nan 0.000 0.439 71 R N 0.614 121.132 120.500 0.030 0.000 2.094 71 R HA -0.211 4.129 4.340 0.001 0.000 0.239 71 R C 2.129 178.450 176.300 0.035 0.000 1.137 71 R CA 2.163 58.278 56.100 0.024 0.000 0.943 71 R CB -0.152 30.163 30.300 0.024 0.000 0.850 71 R HN 0.354 nan 8.270 nan 0.000 0.433 72 N N 0.396 119.135 118.700 0.065 0.000 2.080 72 N HA -0.121 4.619 4.740 0.001 0.000 0.189 72 N C 1.363 176.887 175.510 0.025 0.000 1.036 72 N CA 1.550 54.651 53.050 0.085 0.000 0.846 72 N CB -0.430 38.146 38.487 0.149 0.000 1.015 72 N HN 0.370 nan 8.380 nan 0.000 0.423 73 N N 0.620 119.378 118.700 0.098 0.000 2.278 73 N HA 0.066 4.806 4.740 0.001 0.000 0.181 73 N C 1.707 177.311 175.510 0.157 0.000 1.023 73 N CA 0.825 53.973 53.050 0.164 0.000 0.862 73 N CB -0.247 38.385 38.487 0.242 0.000 1.003 73 N HN 0.136 nan 8.380 nan 0.000 0.431 74 A N 1.361 124.283 122.820 0.170 0.000 1.908 74 A HA -0.050 4.271 4.320 0.001 0.000 0.218 74 A C 2.358 179.965 177.584 0.039 0.000 1.181 74 A CA 2.075 54.223 52.037 0.184 0.000 0.627 74 A CB -1.346 17.775 19.000 0.202 0.000 0.818 74 A HN 0.358 nan 8.150 nan 0.000 0.445 75 G N -0.545 108.242 108.800 -0.022 0.000 2.476 75 G HA2 -0.084 3.876 3.960 0.001 0.000 0.218 75 G HA3 -0.084 3.876 3.960 0.001 0.000 0.218 75 G C 1.556 176.336 174.900 -0.199 0.000 1.164 75 G CA 1.400 46.432 45.100 -0.113 0.000 0.768 75 G HN 0.772 nan 8.290 nan 0.000 0.560 76 G N -0.407 108.225 108.800 -0.280 0.000 2.408 76 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 76 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 76 G C 1.617 176.479 174.900 -0.063 0.000 1.150 76 G CA 1.375 46.177 45.100 -0.497 0.000 0.776 76 G HN 0.557 nan 8.290 nan 0.000 0.542 77 H N 1.292 120.345 119.070 -0.029 0.000 2.326 77 H HA 0.165 4.721 4.556 0.000 0.000 0.301 77 H C 2.667 177.977 175.328 -0.031 0.000 1.081 77 H CA 1.719 57.834 56.048 0.112 0.000 1.334 77 H CB -0.452 29.371 29.762 0.102 0.000 1.385 77 H HN 0.249 nan 8.280 nan 0.000 0.504 78 A N 0.716 123.381 122.820 -0.259 0.000 1.883 78 A HA -0.223 4.097 4.320 0.001 0.000 0.217 78 A C 2.277 179.667 177.584 -0.324 0.000 1.186 78 A CA 1.824 53.666 52.037 -0.324 0.000 0.624 78 A CB -0.488 18.362 19.000 -0.250 0.000 0.822 78 A HN 0.546 nan 8.150 nan 0.000 0.444 79 N N -0.383 118.075 118.700 -0.403 0.000 2.058 79 N HA -0.132 4.609 4.740 0.001 0.000 0.191 79 N C 1.535 176.652 175.510 -0.656 0.000 1.037 79 N CA 1.895 54.535 53.050 -0.683 0.000 0.848 79 N CB -0.789 36.964 38.487 -1.225 0.000 1.021 79 N HN 0.726 nan 8.380 nan 0.000 0.422 80 H N -0.116 118.647 119.070 -0.512 0.000 2.423 80 H HA 0.154 4.710 4.556 0.001 0.000 0.297 80 H C 2.055 176.995 175.328 -0.648 0.000 1.075 80 H CA 1.256 56.925 56.048 -0.631 0.000 1.342 80 H CB 0.048 29.330 29.762 -0.800 0.000 1.395 80 H HN 0.114 nan 8.280 nan 0.000 0.530 81 S N 0.098 115.672 115.700 -0.211 0.000 2.368 81 S HA -0.167 4.303 4.470 0.001 0.000 0.224 81 S C 2.130 176.745 174.600 0.026 0.000 1.029 81 S CA 1.201 59.445 58.200 0.073 0.000 0.988 81 S CB -0.155 63.012 63.200 -0.055 0.000 0.838 81 S HN 0.441 nan 8.310 nan 0.000 0.462 82 M N 0.252 119.819 119.600 -0.056 0.000 2.132 82 M HA -0.104 4.376 4.480 0.001 0.000 0.263 82 M C 1.914 178.273 176.300 0.098 0.000 1.065 82 M CA 1.589 56.906 55.300 0.029 0.000 1.122 82 M CB -0.285 32.336 32.600 0.035 0.000 1.365 82 M HN 0.307 nan 8.290 nan 0.000 0.411 83 F N 0.400 120.241 119.950 -0.181 0.000 2.126 83 F HA -0.215 4.312 4.527 0.001 0.000 0.299 83 F C 1.371 177.172 175.800 0.001 0.000 1.096 83 F CA 1.759 59.677 58.000 -0.136 0.000 1.255 83 F CB -0.827 37.975 39.000 -0.330 0.000 0.997 83 F HN 0.294 nan 8.300 nan 0.000 0.479 84 W N 0.188 121.604 121.300 0.194 0.000 2.388 84 W HA -0.141 4.520 4.660 0.002 0.000 0.294 84 W C 2.404 178.981 176.519 0.097 0.000 1.212 84 W CA 0.761 58.165 57.345 0.098 0.000 1.271 84 W CB -0.734 28.766 29.460 0.066 0.000 1.126 84 W HN 0.025 nan 8.180 nan 0.000 0.535 85 Q N 0.151 120.105 119.800 0.257 0.000 2.245 85 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 85 Q C 1.813 177.885 176.000 0.120 0.000 0.955 85 Q CA 1.088 56.994 55.803 0.171 0.000 0.870 85 Q CB -0.251 28.564 28.738 0.128 0.000 0.945 85 Q HN 0.472 nan 8.270 nan 0.000 0.461 86 I N -3.356 117.265 120.570 0.085 0.000 3.793 86 I HA 0.169 4.339 4.170 0.001 0.000 0.315 86 I C 0.422 176.475 176.117 -0.107 0.000 1.275 86 I CA 0.383 61.683 61.300 -0.001 0.000 1.214 86 I CB -0.050 37.970 38.000 0.033 0.000 1.018 86 I HN -0.087 nan 8.210 nan 0.000 0.439 87 M N 0.747 120.318 119.600 -0.048 0.000 2.706 87 M HA 0.783 5.263 4.480 0.001 0.000 0.304 87 M C 0.200 176.462 176.300 -0.063 0.000 1.217 87 M CA -0.434 54.780 55.300 -0.143 0.000 0.922 87 M CB 1.997 34.495 32.600 -0.170 0.000 1.637 87 M HN 0.245 nan 8.290 nan 0.000 0.492 88 G N 0.622 109.269 108.800 -0.255 0.000 2.411 88 G HA2 0.380 4.341 3.960 0.001 0.000 0.295 88 G HA3 0.380 4.341 3.960 0.001 0.000 0.295 88 G C -2.052 172.698 174.900 -0.249 0.000 1.542 88 G CA -0.761 44.203 45.100 -0.228 0.000 0.814 88 G HN 0.759 nan 8.290 nan 0.000 0.557 97 N N 1.129 119.869 118.700 0.067 0.000 2.408 97 N HA 0.515 5.256 4.740 0.001 0.000 0.257 97 N C -0.297 175.241 175.510 0.046 0.000 1.064 97 N CA 0.489 53.607 53.050 0.114 0.000 0.952 97 N CB 0.218 38.822 38.487 0.194 0.000 1.093 97 N HN 0.742 nan 8.380 nan 0.000 0.490 98 Q N 2.309 121.939 119.800 -0.283 0.000 2.534 98 Q HA 0.627 4.968 4.340 0.001 0.000 0.290 98 Q C -3.063 172.249 176.000 -1.147 0.000 0.991 98 Q CA -1.720 53.409 55.803 -1.124 0.000 0.783 98 Q CB 1.958 29.890 28.738 -1.342 0.000 1.470 98 Q HN 0.241 nan 8.270 nan 0.000 0.406 99 P HA 0.217 nan 4.420 nan 0.000 0.276 99 P C -0.804 176.170 177.300 -0.543 0.000 1.261 99 P CA -0.151 62.446 63.100 -0.838 0.000 0.800 99 P CB 1.467 32.638 31.700 -0.883 0.000 1.066 100 S N -1.857 113.666 115.700 -0.295 0.000 2.840 100 S HA 0.782 5.252 4.470 0.001 0.000 0.307 100 S C 0.384 174.903 174.600 -0.134 0.000 1.180 100 S CA 0.038 58.111 58.200 -0.212 0.000 0.846 100 S CB 0.820 63.928 63.200 -0.153 0.000 1.233 100 S HN 0.898 nan 8.310 nan 0.000 0.548 101 G N 1.579 110.323 108.800 -0.094 0.000 2.552 101 G HA2 -0.308 3.652 3.960 0.001 0.000 0.265 101 G HA3 -0.308 3.652 3.960 0.001 0.000 0.265 101 G C 0.504 175.376 174.900 -0.047 0.000 1.234 101 G CA 0.720 45.791 45.100 -0.048 0.000 0.944 101 G HN 1.320 nan 8.290 nan 0.000 0.568 102 E N -0.220 119.984 120.200 0.007 0.000 2.204 102 E HA 0.022 4.372 4.350 0.001 0.000 0.194 102 E C 2.551 179.122 176.600 -0.049 0.000 0.989 102 E CA 1.457 57.883 56.400 0.043 0.000 0.824 102 E CB -0.054 29.739 29.700 0.156 0.000 0.756 102 E HN 0.570 nan 8.360 nan 0.000 0.477 103 L N 1.115 122.263 121.223 -0.125 0.000 2.056 103 L HA -0.063 4.278 4.340 0.001 0.000 0.207 103 L C 2.442 179.105 176.870 -0.344 0.000 1.078 103 L CA 1.190 55.792 54.840 -0.396 0.000 0.749 103 L CB -0.470 41.446 42.059 -0.240 0.000 0.901 103 L HN 0.258 nan 8.230 nan 0.000 0.433 104 L N -0.435 120.630 121.223 -0.263 0.000 2.046 104 L HA -0.184 4.156 4.340 0.001 0.000 0.208 104 L C 2.463 179.231 176.870 -0.171 0.000 1.077 104 L CA 2.189 56.876 54.840 -0.256 0.000 0.747 104 L CB -1.315 40.584 42.059 -0.266 0.000 0.896 104 L HN 0.538 nan 8.230 nan 0.000 0.432 105 D N -0.101 120.219 120.400 -0.134 0.000 2.104 105 D HA -0.151 4.489 4.640 0.001 0.000 0.194 105 D C 2.254 178.496 176.300 -0.098 0.000 0.994 105 D CA 1.703 55.650 54.000 -0.088 0.000 0.830 105 D CB -0.435 40.335 40.800 -0.050 0.000 0.959 105 D HN 0.569 nan 8.370 nan 0.000 0.452 106 A N 0.521 123.253 122.820 -0.145 0.000 1.969 106 A HA -0.099 4.221 4.320 0.001 0.000 0.218 106 A C 2.369 179.842 177.584 -0.185 0.000 1.169 106 A CA 0.686 52.623 52.037 -0.166 0.000 0.635 106 A CB -0.594 18.244 19.000 -0.271 0.000 0.810 106 A HN 0.190 nan 8.150 nan 0.000 0.445 107 I N -0.191 120.279 120.570 -0.166 0.000 2.252 107 I HA -0.258 3.912 4.170 0.001 0.000 0.245 107 I C 2.129 178.282 176.117 0.060 0.000 1.102 107 I CA 1.445 62.736 61.300 -0.015 0.000 1.385 107 I CB -0.425 37.530 38.000 -0.075 0.000 1.064 107 I HN 0.443 nan 8.210 nan 0.000 0.414 108 N N -0.328 118.369 118.700 -0.005 0.000 2.244 108 N HA -0.179 4.561 4.740 0.001 0.000 0.183 108 N C 1.954 177.453 175.510 -0.020 0.000 1.016 108 N CA 1.184 54.241 53.050 0.012 0.000 0.866 108 N CB -0.041 38.438 38.487 -0.014 0.000 0.980 108 N HN 0.159 nan 8.380 nan 0.000 0.430 109 S N 0.255 115.914 115.700 -0.068 0.000 2.371 109 S HA 0.042 4.512 4.470 0.001 0.000 0.224 109 S C 1.915 176.424 174.600 -0.152 0.000 1.029 109 S CA 1.017 59.166 58.200 -0.086 0.000 0.978 109 S CB -0.091 63.062 63.200 -0.078 0.000 0.833 109 S HN 0.393 nan 8.310 nan 0.000 0.466 110 A N -0.297 122.339 122.820 -0.305 0.000 1.935 110 A HA 0.302 4.622 4.320 0.001 0.000 0.214 110 A C 1.291 178.508 177.584 -0.610 0.000 1.178 110 A CA 0.761 52.440 52.037 -0.596 0.000 0.640 110 A CB -0.380 17.980 19.000 -1.067 0.000 0.825 110 A HN 0.597 nan 8.150 nan 0.000 0.447 111 F N -1.805 118.179 119.950 0.057 0.000 2.706 111 F HA 0.425 4.952 4.527 0.001 0.000 0.313 111 F C 1.815 177.647 175.800 0.054 0.000 1.096 111 F CA 0.103 58.155 58.000 0.086 0.000 1.219 111 F CB 0.371 39.471 39.000 0.167 0.000 1.051 111 F HN 0.358 nan 8.300 nan 0.000 0.568 112 G N 0.695 109.582 108.800 0.145 0.000 2.417 112 G HA2 -0.249 3.711 3.960 0.001 0.000 0.233 112 G HA3 -0.249 3.711 3.960 0.001 0.000 0.233 112 G C 0.337 175.288 174.900 0.086 0.000 1.103 112 G CA 0.316 45.471 45.100 0.091 0.000 0.647 112 G HN 0.846 nan 8.290 nan 0.000 0.512 113 S N -1.560 114.218 115.700 0.131 0.000 2.567 113 S HA 0.596 5.066 4.470 0.001 0.000 0.270 113 S C 0.233 174.924 174.600 0.152 0.000 1.152 113 S CA 0.375 58.638 58.200 0.105 0.000 0.835 113 S CB 1.013 64.245 63.200 0.054 0.000 1.115 113 S HN 1.265 nan 8.310 nan 0.000 0.459 114 F N 1.786 121.713 119.950 -0.039 0.000 2.161 114 F HA -0.044 4.483 4.527 0.000 0.000 0.300 114 F C 1.587 177.339 175.800 -0.080 0.000 1.089 114 F CA 2.176 60.129 58.000 -0.079 0.000 1.282 114 F CB -0.440 38.434 39.000 -0.211 0.000 1.010 114 F HN 0.719 nan 8.300 nan 0.000 0.485 115 D N -0.056 120.228 120.400 -0.194 0.000 2.149 115 D HA -0.044 4.596 4.640 0.001 0.000 0.201 115 D C 2.329 178.451 176.300 -0.296 0.000 0.972 115 D CA 1.360 55.161 54.000 -0.331 0.000 0.835 115 D CB -0.470 40.237 40.800 -0.155 0.000 0.966 115 D HN 0.347 nan 8.370 nan 0.000 0.476 116 A N 0.031 122.769 122.820 -0.138 0.000 1.968 116 A HA -0.081 4.240 4.320 0.001 0.000 0.217 116 A C 1.981 179.492 177.584 -0.122 0.000 1.169 116 A CA 0.547 52.534 52.037 -0.083 0.000 0.638 116 A CB -0.799 18.215 19.000 0.023 0.000 0.812 116 A HN 0.279 nan 8.150 nan 0.000 0.446 117 F N 1.114 120.902 119.950 -0.271 0.000 2.102 117 F HA -0.141 4.386 4.527 0.000 0.000 0.298 117 F C 2.018 177.566 175.800 -0.420 0.000 1.105 117 F CA 2.053 59.754 58.000 -0.498 0.000 1.239 117 F CB -0.283 38.429 39.000 -0.480 0.000 0.991 117 F HN 0.085 nan 8.300 nan 0.000 0.474 118 K N 0.134 119.917 120.400 -1.028 0.000 2.020 118 K HA -0.262 4.058 4.320 0.001 0.000 0.212 118 K C 2.120 178.482 176.600 -0.397 0.000 1.050 118 K CA 2.257 57.939 56.287 -1.008 0.000 0.929 118 K CB -0.497 31.243 32.500 -1.268 0.000 0.714 118 K HN 0.469 nan 8.250 nan 0.000 0.443 119 Q N 0.674 120.280 119.800 -0.323 0.000 2.077 119 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 119 Q C 2.205 178.126 176.000 -0.132 0.000 0.989 119 Q CA 1.764 57.471 55.803 -0.160 0.000 0.853 119 Q CB -0.124 28.538 28.738 -0.127 0.000 0.907 119 Q HN 0.235 nan 8.270 nan 0.000 0.418 120 K N 0.040 120.329 120.400 -0.186 0.000 2.026 120 K HA -0.181 4.140 4.320 0.001 0.000 0.208 120 K C 1.923 178.448 176.600 -0.125 0.000 1.048 120 K CA 1.185 57.391 56.287 -0.134 0.000 0.929 120 K CB -0.194 32.226 32.500 -0.133 0.000 0.713 120 K HN 0.116 nan 8.250 nan 0.000 0.439 121 F N 2.228 121.940 119.950 -0.396 0.000 2.102 121 F HA -0.178 4.349 4.527 0.000 0.000 0.298 121 F C 1.921 177.633 175.800 -0.147 0.000 1.105 121 F CA 1.845 59.681 58.000 -0.274 0.000 1.239 121 F CB -0.069 38.686 39.000 -0.409 0.000 0.991 121 F HN 0.144 nan 8.300 nan 0.000 0.474 122 E N -0.113 120.119 120.200 0.053 0.000 2.085 122 E HA -0.244 4.106 4.350 0.001 0.000 0.194 122 E C 1.847 178.360 176.600 -0.145 0.000 0.994 122 E CA 1.548 57.920 56.400 -0.046 0.000 0.801 122 E CB -0.223 29.517 29.700 0.065 0.000 0.743 122 E HN 0.417 nan 8.360 nan 0.000 0.453 123 D N 0.016 120.350 120.400 -0.110 0.000 2.144 123 D HA -0.111 4.529 4.640 0.001 0.000 0.200 123 D C 1.816 178.044 176.300 -0.119 0.000 0.978 123 D CA 1.230 55.173 54.000 -0.095 0.000 0.833 123 D CB -0.234 40.529 40.800 -0.062 0.000 0.961 123 D HN 0.180 nan 8.370 nan 0.000 0.470 124 A N 0.874 123.599 122.820 -0.158 0.000 1.930 124 A HA -0.003 4.317 4.320 0.001 0.000 0.217 124 A C 2.289 179.735 177.584 -0.230 0.000 1.175 124 A CA 2.007 53.947 52.037 -0.162 0.000 0.627 124 A CB -0.646 18.258 19.000 -0.161 0.000 0.815 124 A HN 0.224 nan 8.150 nan 0.000 0.443 125 A N -0.177 122.424 122.820 -0.365 0.000 1.902 125 A HA -0.151 4.170 4.320 0.001 0.000 0.217 125 A C 2.114 179.550 177.584 -0.248 0.000 1.181 125 A CA 1.839 53.644 52.037 -0.386 0.000 0.623 125 A CB -0.392 18.293 19.000 -0.525 0.000 0.818 125 A HN 0.532 nan 8.150 nan 0.000 0.443 126 K N -0.603 119.680 120.400 -0.194 0.000 2.097 126 K HA -0.085 4.236 4.320 0.001 0.000 0.205 126 K C 1.882 178.439 176.600 -0.072 0.000 1.050 126 K CA 1.677 57.885 56.287 -0.132 0.000 0.938 126 K CB -0.243 32.194 32.500 -0.105 0.000 0.718 126 K HN 0.689 nan 8.250 nan 0.000 0.442 127 T N -1.012 113.506 114.554 -0.060 0.000 3.129 127 T HA 0.055 4.406 4.350 0.001 0.000 0.251 127 T C 0.753 175.463 174.700 0.018 0.000 1.117 127 T CA -0.236 61.860 62.100 -0.007 0.000 1.034 127 T CB -0.002 68.857 68.868 -0.016 0.000 0.968 127 T HN -0.120 nan 8.240 nan 0.000 0.526 128 R N 1.714 122.195 120.500 -0.030 0.000 2.291 128 R HA 0.334 4.674 4.340 0.001 0.000 0.333 128 R C -1.067 175.236 176.300 0.004 0.000 1.082 128 R CA -1.958 54.129 56.100 -0.022 0.000 0.948 128 R CB -1.495 28.752 30.300 -0.089 0.000 1.009 128 R HN 0.359 nan 8.270 nan 0.000 0.460 129 F N 5.212 125.107 119.950 -0.091 0.000 2.420 129 F HA 0.507 5.034 4.527 0.001 0.000 0.352 129 F C 1.144 176.869 175.800 -0.125 0.000 1.108 129 F CA 1.317 59.261 58.000 -0.093 0.000 1.162 129 F CB 0.810 39.768 39.000 -0.070 0.000 1.118 129 F HN 0.876 nan 8.300 nan 0.000 0.510 130 G N 3.356 111.763 108.800 -0.654 0.000 2.498 130 G HA2 -0.182 3.779 3.960 0.001 0.000 0.245 130 G HA3 -0.182 3.779 3.960 0.001 0.000 0.245 130 G C -0.804 173.806 174.900 -0.484 0.000 1.204 130 G CA -0.380 44.400 45.100 -0.533 0.000 0.933 130 G HN 0.844 nan 8.290 nan 0.000 0.574 131 S N 0.637 115.975 115.700 -0.605 0.000 2.554 131 S HA 0.809 5.279 4.470 0.001 0.000 0.278 131 S C 0.711 174.949 174.600 -0.602 0.000 1.242 131 S CA 0.850 58.467 58.200 -0.971 0.000 1.051 131 S CB 1.189 63.266 63.200 -1.872 0.000 0.986 131 S HN 2.248 nan 8.310 nan 0.000 0.502 132 G N 0.862 109.409 108.800 -0.421 0.000 2.336 132 G HA2 0.430 4.390 3.960 0.001 0.000 0.286 132 G HA3 0.430 4.390 3.960 0.001 0.000 0.286 132 G C -2.607 172.242 174.900 -0.086 0.000 1.269 132 G CA -0.873 44.258 45.100 0.051 0.000 0.873 132 G HN 0.547 nan 8.290 nan 0.000 0.494 133 W N -0.123 121.082 121.300 -0.159 0.000 3.032 133 W HA 0.773 5.433 4.660 0.000 0.000 0.335 133 W C 0.100 176.240 176.519 -0.633 0.000 1.154 133 W CA -0.181 56.849 57.345 -0.525 0.000 1.204 133 W CB 2.427 31.393 29.460 -0.823 0.000 1.416 133 W HN 0.924 nan 8.180 nan 0.000 0.521 134 A N 1.645 124.106 122.820 -0.599 0.000 2.324 134 A HA 0.909 5.229 4.320 0.001 0.000 0.330 134 A C -1.942 175.321 177.584 -0.534 0.000 1.165 134 A CA -0.541 51.136 52.037 -0.600 0.000 0.813 134 A CB 0.578 19.071 19.000 -0.846 0.000 1.197 134 A HN 0.647 nan 8.150 nan 0.000 0.484 135 W N 1.114 122.491 121.300 0.128 0.000 2.915 135 W HA 0.557 5.217 4.660 0.001 0.000 0.337 135 W C -0.749 176.056 176.519 0.476 0.000 1.102 135 W CA -0.605 56.944 57.345 0.340 0.000 1.224 135 W CB 1.887 31.464 29.460 0.195 0.000 1.416 135 W HN 0.571 nan 8.180 nan 0.000 0.503 136 L N 5.067 126.770 121.223 0.800 0.000 2.272 136 L HA 0.788 5.129 4.340 0.001 0.000 0.289 136 L C -0.436 176.724 176.870 0.483 0.000 1.032 136 L CA -0.754 54.475 54.840 0.648 0.000 0.810 136 L CB 0.479 42.906 42.059 0.612 0.000 1.205 136 L HN 0.334 nan 8.230 nan 0.000 0.422 137 V N 2.983 123.134 119.914 0.395 0.000 3.019 137 V HA 0.730 4.850 4.120 0.001 0.000 0.317 137 V C -0.532 175.705 176.094 0.238 0.000 1.094 137 V CA -0.839 61.619 62.300 0.263 0.000 1.000 137 V CB 1.838 33.760 31.823 0.164 0.000 1.060 137 V HN 0.452 nan 8.190 nan 0.000 0.443 138 V N 2.483 122.507 119.914 0.182 0.000 2.350 138 V HA 0.634 4.754 4.120 0.001 0.000 0.276 138 V C -0.104 176.045 176.094 0.091 0.000 1.028 138 V CA -0.258 62.136 62.300 0.157 0.000 0.860 138 V CB 1.071 32.977 31.823 0.139 0.000 0.990 138 V HN 1.034 nan 8.190 nan 0.000 0.453 139 K N 3.884 124.334 120.400 0.083 0.000 2.545 139 K HA 0.441 4.761 4.320 0.001 0.000 0.252 139 K C -0.225 176.399 176.600 0.039 0.000 0.948 139 K CA -0.258 56.060 56.287 0.052 0.000 0.827 139 K CB 0.869 33.404 32.500 0.058 0.000 1.128 139 K HN 0.584 nan 8.250 nan 0.000 0.429 140 D N 4.013 124.426 120.400 0.023 0.000 2.772 140 D HA -0.199 4.441 4.640 0.001 0.000 0.233 140 D C 0.613 176.923 176.300 0.016 0.000 1.143 140 D CA 1.829 55.837 54.000 0.014 0.000 0.700 140 D CB -1.237 39.572 40.800 0.014 0.000 1.076 140 D HN 1.105 nan 8.370 nan 0.000 0.430 141 G N -1.785 107.026 108.800 0.019 0.000 2.184 141 G HA2 -0.165 3.795 3.960 0.001 0.000 0.264 141 G HA3 -0.165 3.795 3.960 0.001 0.000 0.264 141 G C 0.396 175.333 174.900 0.062 0.000 0.975 141 G CA 1.442 46.555 45.100 0.022 0.000 0.642 141 G HN 1.056 nan 8.290 nan 0.000 0.536 142 K N 0.077 120.514 120.400 0.063 0.000 2.318 142 K HA 0.897 5.218 4.320 0.001 0.000 0.249 142 K C 0.126 176.772 176.600 0.077 0.000 0.942 142 K CA -0.535 55.784 56.287 0.052 0.000 0.808 142 K CB 1.161 33.663 32.500 0.005 0.000 1.189 142 K HN 0.646 nan 8.250 nan 0.000 0.428 143 L N 1.369 122.612 121.223 0.033 0.000 2.395 143 L HA 0.538 4.878 4.340 0.001 0.000 0.269 143 L C -0.295 176.645 176.870 0.117 0.000 1.133 143 L CA -0.531 54.368 54.840 0.099 0.000 0.812 143 L CB 1.256 43.349 42.059 0.057 0.000 1.125 143 L HN 0.847 nan 8.230 nan 0.000 0.452 144 D N 0.610 121.231 120.400 0.368 0.000 2.717 144 D HA 0.371 5.012 4.640 0.001 0.000 0.223 144 D C -1.448 175.175 176.300 0.538 0.000 1.240 144 D CA -0.247 54.012 54.000 0.431 0.000 0.801 144 D CB 2.686 43.633 40.800 0.246 0.000 1.556 144 D HN 0.043 nan 8.370 nan 0.000 0.462 145 V N 2.569 122.794 119.914 0.518 0.000 2.398 145 V HA 0.669 4.790 4.120 0.001 0.000 0.286 145 V C 0.336 176.601 176.094 0.285 0.000 1.026 145 V CA -0.501 62.047 62.300 0.414 0.000 0.868 145 V CB 1.216 33.228 31.823 0.313 0.000 0.982 145 V HN 0.466 nan 8.190 nan 0.000 0.443 146 V N 2.323 122.412 119.914 0.293 0.000 3.167 146 V HA 1.026 5.146 4.120 0.001 0.000 0.310 146 V C -0.408 175.846 176.094 0.266 0.000 1.207 146 V CA -0.544 61.899 62.300 0.239 0.000 1.059 146 V CB 2.281 34.240 31.823 0.227 0.000 1.079 146 V HN 0.905 nan 8.190 nan 0.000 0.446 147 S N 0.274 116.109 115.700 0.226 0.000 2.627 147 S HA 0.947 5.417 4.470 0.001 0.000 0.283 147 S C -0.385 174.390 174.600 0.291 0.000 1.127 147 S CA -0.036 58.309 58.200 0.243 0.000 0.863 147 S CB 1.868 65.094 63.200 0.044 0.000 1.121 147 S HN 2.048 nan 8.310 nan 0.000 0.479 148 T N -1.536 113.238 114.554 0.366 0.000 2.901 148 T HA 0.854 5.204 4.350 0.001 0.000 0.293 148 T C -0.212 174.638 174.700 0.249 0.000 1.084 148 T CA -0.763 61.524 62.100 0.313 0.000 1.008 148 T CB 1.239 70.353 68.868 0.410 0.000 1.170 148 T HN 1.337 nan 8.240 nan 0.000 0.509 149 A N 2.129 125.059 122.820 0.182 0.000 2.310 149 A HA 0.741 5.061 4.320 0.001 0.000 0.299 149 A C 0.782 178.494 177.584 0.212 0.000 1.147 149 A CA -0.506 51.607 52.037 0.127 0.000 0.818 149 A CB -0.487 18.557 19.000 0.074 0.000 1.096 149 A HN 1.048 nan 8.150 nan 0.000 0.495 150 N N 0.153 118.964 118.700 0.184 0.000 1.222 150 N HA -0.183 4.557 4.740 0.001 0.000 0.134 150 N C 0.066 176.047 175.510 0.786 0.000 0.787 150 N CA 1.509 54.822 53.050 0.439 0.000 0.929 150 N CB -0.681 37.982 38.487 0.293 0.000 1.170 150 N HN 0.752 nan 8.380 nan 0.000 0.541 151 Q N 1.863 121.961 119.800 0.497 0.000 2.201 151 Q HA 0.238 4.579 4.340 0.001 0.000 0.217 151 Q C -0.813 175.234 176.000 0.079 0.000 0.860 151 Q CA 0.079 56.023 55.803 0.235 0.000 0.984 151 Q CB -0.228 28.493 28.738 -0.029 0.000 1.095 151 Q HN 0.397 nan 8.270 nan 0.000 0.477 152 D N 1.728 122.218 120.400 0.151 0.000 2.400 152 D HA 0.049 4.689 4.640 0.001 0.000 0.238 152 D C 0.059 176.361 176.300 0.002 0.000 1.157 152 D CA 0.548 54.586 54.000 0.063 0.000 0.889 152 D CB 0.660 41.517 40.800 0.095 0.000 1.199 152 D HN -0.050 nan 8.370 nan 0.000 0.436 153 N N 1.152 119.749 118.700 -0.171 0.000 2.260 153 N HA 0.206 4.947 4.740 0.001 0.000 0.293 153 N C -2.325 172.909 175.510 -0.461 0.000 1.058 153 N CA -1.880 50.881 53.050 -0.482 0.000 0.824 153 N CB 2.440 40.637 38.487 -0.484 0.000 1.551 153 N HN -0.162 nan 8.380 nan 0.000 0.475 154 P HA -0.062 nan 4.420 nan 0.000 0.217 154 P C 1.552 178.693 177.300 -0.265 0.000 1.148 154 P CA 0.957 63.823 63.100 -0.390 0.000 0.828 154 P CB 0.352 31.792 31.700 -0.433 0.000 0.783 155 L N -2.144 118.901 121.223 -0.296 0.000 2.263 155 L HA -0.195 4.145 4.340 0.001 0.000 0.216 155 L C 2.342 179.134 176.870 -0.130 0.000 1.111 155 L CA 1.341 56.069 54.840 -0.186 0.000 0.773 155 L CB -0.755 41.190 42.059 -0.190 0.000 0.906 155 L HN 0.064 nan 8.230 nan 0.000 0.439 156 M N -0.959 118.557 119.600 -0.140 0.000 2.374 156 M HA 0.045 4.526 4.480 0.001 0.000 0.264 156 M C 1.061 177.325 176.300 -0.060 0.000 1.067 156 M CA 0.876 56.123 55.300 -0.088 0.000 1.103 156 M CB -0.195 32.355 32.600 -0.083 0.000 1.402 156 M HN 0.397 nan 8.290 nan 0.000 0.444 157 G N 0.194 108.954 108.800 -0.066 0.000 2.663 157 G HA2 -0.205 3.756 3.960 0.001 0.000 0.686 157 G HA3 -0.205 3.756 3.960 0.001 0.000 0.686 157 G C -0.119 174.764 174.900 -0.029 0.000 1.288 157 G CA -0.257 44.819 45.100 -0.041 0.000 0.836 157 G HN 0.327 nan 8.290 nan 0.000 0.584 158 E N -0.114 120.077 120.200 -0.016 0.000 2.153 158 E HA 0.045 4.396 4.350 0.001 0.000 0.194 158 E C 2.833 179.432 176.600 -0.001 0.000 0.988 158 E CA 2.645 59.043 56.400 -0.005 0.000 0.811 158 E CB -0.227 29.474 29.700 0.002 0.000 0.746 158 E HN 1.033 nan 8.360 nan 0.000 0.466 159 A N 0.011 122.829 122.820 -0.002 0.000 1.897 159 A HA -0.086 4.234 4.320 0.001 0.000 0.215 159 A C 2.101 179.686 177.584 0.002 0.000 1.181 159 A CA 1.091 53.128 52.037 0.001 0.000 0.620 159 A CB -0.315 18.686 19.000 0.001 0.000 0.821 159 A HN 0.251 nan 8.150 nan 0.000 0.443 160 I N -1.022 119.546 120.570 -0.003 0.000 2.385 160 I HA -0.057 4.114 4.170 0.001 0.000 0.244 160 I C 2.749 178.869 176.117 0.006 0.000 1.089 160 I CA 1.024 62.323 61.300 -0.000 0.000 1.410 160 I CB -0.261 37.734 38.000 -0.009 0.000 1.117 160 I HN 0.292 nan 8.210 nan 0.000 0.429 161 A N 0.073 122.891 122.820 -0.005 0.000 2.081 161 A HA 0.287 4.607 4.320 0.001 0.000 0.214 161 A C 1.920 179.517 177.584 0.022 0.000 1.158 161 A CA 0.948 52.987 52.037 0.003 0.000 0.724 161 A CB -0.428 18.548 19.000 -0.039 0.000 0.826 161 A HN 0.597 nan 8.150 nan 0.000 0.463 162 G N -1.715 107.094 108.800 0.016 0.000 2.176 162 G HA2 -0.117 3.843 3.960 0.001 0.000 0.253 162 G HA3 -0.117 3.843 3.960 0.001 0.000 0.253 162 G C 0.388 175.305 174.900 0.027 0.000 0.979 162 G CA 0.803 45.918 45.100 0.025 0.000 0.641 162 G HN 1.918 nan 8.290 nan 0.000 0.530 163 V N -3.488 116.435 119.914 0.015 0.000 3.253 163 V HA 0.991 5.111 4.120 0.001 0.000 0.300 163 V C -0.186 175.897 176.094 -0.018 0.000 1.398 163 V CA 0.239 62.549 62.300 0.017 0.000 1.067 163 V CB 1.461 33.312 31.823 0.045 0.000 1.102 163 V HN 1.890 nan 8.190 nan 0.000 0.455 164 S N -1.062 114.630 115.700 -0.013 0.000 2.656 164 S HA 1.043 5.513 4.470 0.001 0.000 0.273 164 S C -0.091 174.494 174.600 -0.025 0.000 1.168 164 S CA -0.010 58.168 58.200 -0.037 0.000 0.817 164 S CB 1.167 64.356 63.200 -0.019 0.000 1.146 164 S HN 3.075 nan 8.310 nan 0.000 0.475 165 G N -0.146 108.631 108.800 -0.039 0.000 2.392 165 G HA2 0.289 4.249 3.960 0.001 0.000 0.677 165 G HA3 0.289 4.249 3.960 0.001 0.000 0.677 165 G C -0.949 173.916 174.900 -0.059 0.000 1.334 165 G CA -0.489 44.601 45.100 -0.016 0.000 0.961 165 G HN 1.081 nan 8.290 nan 0.000 0.616 166 T N 3.387 117.929 114.554 -0.020 0.000 2.753 166 T HA 0.599 4.949 4.350 0.001 0.000 0.297 166 T C -2.382 172.322 174.700 0.007 0.000 0.981 166 T CA -0.735 61.344 62.100 -0.035 0.000 0.956 166 T CB 1.601 70.465 68.868 -0.007 0.000 0.936 166 T HN 0.432 nan 8.240 nan 0.000 0.463 167 P HA 0.207 nan 4.420 nan 0.000 0.271 167 P C 0.640 178.035 177.300 0.158 0.000 1.220 167 P CA -0.254 62.893 63.100 0.078 0.000 0.768 167 P CB 0.338 31.993 31.700 -0.075 0.000 0.848 168 I N 0.493 121.212 120.570 0.249 0.000 4.181 168 I HA 0.428 4.598 4.170 0.001 0.000 0.331 168 I C -0.074 176.195 176.117 0.253 0.000 1.312 168 I CA 0.089 61.530 61.300 0.234 0.000 1.146 168 I CB 0.363 38.518 38.000 0.258 0.000 1.074 168 I HN 0.090 nan 8.210 nan 0.000 0.402 169 L N 1.111 122.542 121.223 0.345 0.000 2.505 169 L HA 0.920 5.260 4.340 0.001 0.000 0.259 169 L C -0.954 176.219 176.870 0.504 0.000 0.952 169 L CA -0.183 54.858 54.840 0.335 0.000 0.840 169 L CB 2.137 44.338 42.059 0.236 0.000 1.358 169 L HN 0.133 nan 8.230 nan 0.000 0.409 170 G N 2.018 111.077 108.800 0.432 0.000 2.718 170 G HA2 0.607 4.568 3.960 0.001 0.000 0.295 170 G HA3 0.607 4.568 3.960 0.001 0.000 0.295 170 G C -2.271 172.766 174.900 0.229 0.000 1.421 170 G CA -0.514 44.717 45.100 0.219 0.000 0.902 170 G HN 0.737 nan 8.290 nan 0.000 0.501 171 V N 0.989 120.833 119.914 -0.116 0.000 2.540 171 V HA 0.565 4.685 4.120 0.001 0.000 0.302 171 V C -1.113 174.424 176.094 -0.927 0.000 1.035 171 V CA -0.832 61.122 62.300 -0.577 0.000 0.873 171 V CB 1.794 33.049 31.823 -0.948 0.000 0.992 171 V HN 0.750 nan 8.190 nan 0.000 0.428 172 D N 4.275 123.779 120.400 -1.494 0.000 2.325 172 D HA 0.233 4.873 4.640 0.001 0.000 0.251 172 D C 0.595 176.401 176.300 -0.823 0.000 1.196 172 D CA 0.191 52.993 54.000 -1.996 0.000 0.866 172 D CB 1.725 41.249 40.800 -2.127 0.000 1.101 172 D HN 0.506 nan 8.370 nan 0.000 0.476 173 V N 1.370 120.887 119.914 -0.661 0.000 3.276 173 V HA 0.369 4.489 4.120 0.001 0.000 0.319 173 V C 0.354 176.354 176.094 -0.156 0.000 1.427 173 V CA -0.971 61.205 62.300 -0.207 0.000 1.102 173 V CB -1.139 30.555 31.823 -0.214 0.000 1.020 173 V HN 0.281 nan 8.190 nan 0.000 0.456 174 W N 1.783 122.706 121.300 -0.628 0.000 2.274 174 W HA 0.203 4.864 4.660 0.001 0.000 0.345 174 W C 1.634 177.668 176.519 -0.809 0.000 1.265 174 W CA 0.582 57.508 57.345 -0.700 0.000 1.293 174 W CB 0.267 29.103 29.460 -1.040 0.000 1.175 174 W HN 0.262 nan 8.180 nan 0.000 0.577 175 E N 0.495 120.353 120.200 -0.570 0.000 2.110 175 E HA -0.280 4.071 4.350 0.001 0.000 0.193 175 E C 2.117 178.289 176.600 -0.713 0.000 0.988 175 E CA 1.583 57.470 56.400 -0.855 0.000 0.804 175 E CB -0.303 29.047 29.700 -0.584 0.000 0.745 175 E HN 0.653 nan 8.360 nan 0.000 0.458 176 H N -0.530 118.315 119.070 -0.376 0.000 2.460 176 H HA -0.051 4.505 4.556 0.001 0.000 0.297 176 H C 1.794 176.824 175.328 -0.496 0.000 1.103 176 H CA 0.970 56.783 56.048 -0.392 0.000 1.292 176 H CB -0.119 29.308 29.762 -0.559 0.000 1.376 176 H HN 0.137 nan 8.280 nan 0.000 0.531 177 A N 0.884 123.388 122.820 -0.527 0.000 2.119 177 A HA -0.085 4.235 4.320 0.001 0.000 0.217 177 A C 1.362 178.766 177.584 -0.299 0.000 1.153 177 A CA 1.064 52.880 52.037 -0.368 0.000 0.692 177 A CB -0.572 18.242 19.000 -0.310 0.000 0.799 177 A HN 0.805 nan 8.150 nan 0.000 0.458 178 Y N -7.400 112.667 120.300 -0.387 0.000 2.795 178 Y HA 0.399 4.949 4.550 0.000 0.000 0.274 178 Y C 1.157 177.026 175.900 -0.053 0.000 1.035 178 Y CA -0.865 57.028 58.100 -0.346 0.000 1.252 178 Y CB -0.485 37.402 38.460 -0.955 0.000 1.399 178 Y HN 0.006 nan 8.280 nan 0.000 0.579 179 Y N 1.508 121.618 120.300 -0.315 0.000 2.263 179 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 179 Y C 1.970 177.847 175.900 -0.039 0.000 1.130 179 Y CA 1.845 59.839 58.100 -0.177 0.000 1.179 179 Y CB -0.021 38.284 38.460 -0.258 0.000 0.998 179 Y HN 0.223 nan 8.280 nan 0.000 0.532 180 L N -0.428 120.814 121.223 0.032 0.000 2.046 180 L HA -0.246 4.094 4.340 0.001 0.000 0.208 180 L C 2.027 178.840 176.870 -0.094 0.000 1.077 180 L CA 1.740 56.576 54.840 -0.007 0.000 0.747 180 L CB -0.522 41.551 42.059 0.022 0.000 0.896 180 L HN 0.195 nan 8.230 nan 0.000 0.432 181 N N -1.197 117.429 118.700 -0.122 0.000 2.395 181 N HA -0.099 4.641 4.740 0.001 0.000 0.175 181 N C 1.107 176.287 175.510 -0.550 0.000 1.029 181 N CA 1.043 53.882 53.050 -0.351 0.000 0.897 181 N CB 0.277 38.495 38.487 -0.449 0.000 0.991 181 N HN 0.269 nan 8.380 nan 0.000 0.441 182 Y N -0.474 119.792 120.300 -0.056 0.000 2.499 182 Y HA 0.277 4.827 4.550 0.001 0.000 0.253 182 Y C 0.786 176.569 175.900 -0.195 0.000 1.105 182 Y CA -0.405 57.662 58.100 -0.054 0.000 1.240 182 Y CB 0.258 38.744 38.460 0.044 0.000 1.289 182 Y HN -0.204 nan 8.280 nan 0.000 0.534 183 Q N 0.710 120.274 119.800 -0.394 0.000 2.059 183 Q HA -0.368 3.972 4.340 0.001 0.000 0.424 183 Q C 1.351 177.017 176.000 -0.556 0.000 0.752 183 Q CA 2.007 57.155 55.803 -1.092 0.000 0.867 183 Q CB -1.256 27.127 28.738 -0.592 0.000 3.364 183 Q HN 0.549 nan 8.270 nan 0.000 0.848 184 N N 1.003 119.607 118.700 -0.160 0.000 2.573 184 N HA -0.135 4.605 4.740 0.001 0.000 0.187 184 N C -0.094 175.473 175.510 0.094 0.000 1.107 184 N CA 0.975 54.106 53.050 0.135 0.000 0.918 184 N CB -0.107 38.449 38.487 0.115 0.000 0.966 184 N HN 0.345 nan 8.380 nan 0.000 0.448 185 R N 1.438 121.968 120.500 0.050 0.000 4.556 185 R HA 0.166 4.507 4.340 0.001 0.000 0.197 185 R C 1.365 177.577 176.300 -0.147 0.000 1.791 185 R CA -0.261 55.841 56.100 0.003 0.000 1.526 185 R CB 0.081 30.423 30.300 0.070 0.000 1.410 185 R HN 0.252 nan 8.270 nan 0.000 0.826 186 R N 1.669 122.001 120.500 -0.279 0.000 2.096 186 R HA -0.140 4.201 4.340 0.001 0.000 0.240 186 R C -0.840 175.227 176.300 -0.389 0.000 1.139 186 R CA 1.663 57.403 56.100 -0.600 0.000 0.952 186 R CB -0.609 29.382 30.300 -0.515 0.000 0.854 186 R HN 0.237 nan 8.270 nan 0.000 0.436 187 P HA -0.122 nan 4.420 nan 0.000 0.216 187 P C 0.312 177.502 177.300 -0.183 0.000 1.150 187 P CA 1.353 64.346 63.100 -0.179 0.000 0.837 187 P CB -0.052 31.588 31.700 -0.100 0.000 0.786 188 D N -1.941 118.351 120.400 -0.181 0.000 2.144 188 D HA -0.172 4.468 4.640 0.001 0.000 0.200 188 D C 1.838 177.861 176.300 -0.462 0.000 0.978 188 D CA 1.013 54.915 54.000 -0.163 0.000 0.833 188 D CB -0.848 39.971 40.800 0.032 0.000 0.961 188 D HN 0.214 nan 8.370 nan 0.000 0.470 189 Y N 1.599 121.302 120.300 -0.995 0.000 2.181 189 Y HA -0.130 4.421 4.550 0.000 0.000 0.288 189 Y C 2.057 177.640 175.900 -0.528 0.000 1.146 189 Y CA 1.213 58.610 58.100 -1.171 0.000 1.164 189 Y CB -0.532 37.302 38.460 -1.042 0.000 0.982 189 Y HN -0.105 nan 8.280 nan 0.000 0.515 190 L N -0.222 120.641 121.223 -0.600 0.000 2.093 190 L HA -0.126 4.215 4.340 0.001 0.000 0.208 190 L C 2.780 179.402 176.870 -0.412 0.000 1.085 190 L CA 1.020 55.500 54.840 -0.600 0.000 0.755 190 L CB -0.870 40.942 42.059 -0.412 0.000 0.904 190 L HN 0.340 nan 8.230 nan 0.000 0.435 191 A N 0.038 122.752 122.820 -0.177 0.000 1.898 191 A HA -0.119 4.202 4.320 0.001 0.000 0.216 191 A C 2.529 180.145 177.584 0.054 0.000 1.181 191 A CA 1.505 53.586 52.037 0.073 0.000 0.620 191 A CB -0.677 18.377 19.000 0.091 0.000 0.819 191 A HN 0.366 nan 8.150 nan 0.000 0.442 192 A N -1.182 121.623 122.820 -0.025 0.000 1.978 192 A HA -0.094 4.227 4.320 0.001 0.000 0.220 192 A C 1.982 179.518 177.584 -0.080 0.000 1.170 192 A CA 1.612 53.685 52.037 0.059 0.000 0.636 192 A CB -0.739 18.407 19.000 0.243 0.000 0.810 192 A HN 0.710 nan 8.150 nan 0.000 0.448 193 F N -0.666 119.037 119.950 -0.412 0.000 2.216 193 F HA -0.164 4.363 4.527 0.000 0.000 0.300 193 F C 1.797 177.361 175.800 -0.393 0.000 1.085 193 F CA 1.179 58.881 58.000 -0.497 0.000 1.326 193 F CB -0.522 38.001 39.000 -0.796 0.000 1.027 193 F HN 0.433 nan 8.300 nan 0.000 0.497 194 W N 0.790 121.969 121.300 -0.203 0.000 2.374 194 W HA -0.201 4.459 4.660 0.001 0.000 0.288 194 W C 2.118 178.508 176.519 -0.215 0.000 1.218 194 W CA 0.779 58.018 57.345 -0.177 0.000 1.245 194 W CB -0.581 28.879 29.460 0.001 0.000 1.126 194 W HN -0.045 nan 8.180 nan 0.000 0.545 195 N N 0.286 118.916 118.700 -0.116 0.000 2.396 195 N HA -0.098 4.643 4.740 0.001 0.000 0.180 195 N C 1.537 176.855 175.510 -0.318 0.000 1.028 195 N CA 1.757 54.642 53.050 -0.276 0.000 0.893 195 N CB -0.199 37.851 38.487 -0.728 0.000 0.967 195 N HN 0.254 nan 8.380 nan 0.000 0.440 196 V N -2.524 117.153 119.914 -0.396 0.000 3.528 196 V HA 0.251 4.372 4.120 0.001 0.000 0.294 196 V C 0.732 176.544 176.094 -0.470 0.000 1.404 196 V CA -0.293 61.797 62.300 -0.351 0.000 1.065 196 V CB -0.210 31.461 31.823 -0.253 0.000 0.904 196 V HN -0.247 nan 8.190 nan 0.000 0.435 197 V N 3.157 122.691 119.914 -0.633 0.000 2.673 197 V HA 0.134 4.254 4.120 0.001 0.000 0.303 197 V C 0.620 176.371 176.094 -0.572 0.000 1.046 197 V CA 0.463 62.301 62.300 -0.770 0.000 1.126 197 V CB 0.466 31.642 31.823 -1.078 0.000 0.934 197 V HN 0.642 nan 8.190 nan 0.000 0.487 198 N N 3.634 122.052 118.700 -0.469 0.000 2.558 198 N HA 0.168 4.908 4.740 0.001 0.000 0.233 198 N C 0.296 175.650 175.510 -0.260 0.000 1.038 198 N CA -0.407 52.491 53.050 -0.253 0.000 0.934 198 N CB 0.426 38.847 38.487 -0.109 0.000 1.175 198 N HN 0.689 nan 8.380 nan 0.000 0.512 199 W N 1.561 122.849 121.300 -0.020 0.000 2.595 199 W HA 0.026 4.687 4.660 0.001 0.000 0.257 199 W C 1.427 177.940 176.519 -0.010 0.000 1.267 199 W CA -0.228 57.104 57.345 -0.022 0.000 1.300 199 W CB 0.421 29.838 29.460 -0.072 0.000 1.120 199 W HN 0.427 nan 8.180 nan 0.000 0.618 200 D N 0.409 120.907 120.400 0.165 0.000 2.117 200 D HA -0.207 4.433 4.640 0.001 0.000 0.197 200 D C 1.829 178.188 176.300 0.098 0.000 0.987 200 D CA 1.683 55.750 54.000 0.112 0.000 0.829 200 D CB -0.415 40.429 40.800 0.075 0.000 0.961 200 D HN 0.216 nan 8.370 nan 0.000 0.460 201 E N 0.836 121.077 120.200 0.069 0.000 2.072 201 E HA -0.101 4.249 4.350 0.001 0.000 0.191 201 E C 2.043 178.695 176.600 0.086 0.000 0.985 201 E CA 0.643 57.081 56.400 0.063 0.000 0.801 201 E CB -0.168 29.557 29.700 0.041 0.000 0.750 201 E HN 0.003 nan 8.360 nan 0.000 0.452 202 V N 0.307 120.272 119.914 0.085 0.000 2.358 202 V HA -0.227 3.893 4.120 0.001 0.000 0.246 202 V C 2.382 178.608 176.094 0.221 0.000 1.047 202 V CA 1.850 64.236 62.300 0.144 0.000 1.035 202 V CB -0.676 31.225 31.823 0.130 0.000 0.658 202 V HN 0.248 nan 8.190 nan 0.000 0.452 203 S N -0.605 115.230 115.700 0.225 0.000 2.370 203 S HA -0.276 4.194 4.470 0.001 0.000 0.226 203 S C 2.040 176.759 174.600 0.198 0.000 1.033 203 S CA 1.947 60.275 58.200 0.213 0.000 1.011 203 S CB -0.316 62.977 63.200 0.155 0.000 0.852 203 S HN 0.574 nan 8.310 nan 0.000 0.457 204 K N 0.769 121.253 120.400 0.141 0.000 2.063 204 K HA -0.069 4.251 4.320 0.001 0.000 0.208 204 K C 2.311 178.972 176.600 0.102 0.000 1.048 204 K CA 1.183 57.532 56.287 0.103 0.000 0.928 204 K CB -0.021 32.527 32.500 0.079 0.000 0.713 204 K HN 0.162 nan 8.250 nan 0.000 0.442 205 R N -1.181 119.396 120.500 0.128 0.000 2.090 205 R HA -0.116 4.224 4.340 0.001 0.000 0.228 205 R C 2.195 178.576 176.300 0.135 0.000 1.110 205 R CA 1.288 57.457 56.100 0.116 0.000 0.973 205 R CB -0.333 30.044 30.300 0.127 0.000 0.869 205 R HN 0.277 nan 8.270 nan 0.000 0.440 206 Y N 1.197 121.541 120.300 0.073 0.000 2.145 206 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 206 Y C 2.178 178.104 175.900 0.043 0.000 1.145 206 Y CA 1.297 59.436 58.100 0.066 0.000 1.148 206 Y CB -0.468 38.037 38.460 0.075 0.000 0.981 206 Y HN 0.041 nan 8.280 nan 0.000 0.507 207 A N 0.438 123.222 122.820 -0.060 0.000 1.940 207 A HA -0.122 4.198 4.320 0.001 0.000 0.219 207 A C 2.394 179.899 177.584 -0.132 0.000 1.176 207 A CA 1.977 53.935 52.037 -0.131 0.000 0.631 207 A CB -1.451 17.547 19.000 -0.003 0.000 0.814 207 A HN 0.610 nan 8.150 nan 0.000 0.446 208 A N -1.016 121.765 122.820 -0.066 0.000 2.014 208 A HA 0.362 4.682 4.320 0.001 0.000 0.218 208 A C 2.191 179.734 177.584 -0.069 0.000 1.163 208 A CA 1.691 53.699 52.037 -0.047 0.000 0.652 208 A CB -0.453 18.542 19.000 -0.008 0.000 0.808 208 A HN 1.012 nan 8.150 nan 0.000 0.449 209 A N -0.338 122.422 122.820 -0.100 0.000 2.167 209 A HA 0.328 4.648 4.320 0.001 0.000 0.208 209 A C 1.125 178.627 177.584 -0.137 0.000 1.198 209 A CA 0.651 52.638 52.037 -0.083 0.000 0.863 209 A CB -0.026 18.962 19.000 -0.021 0.000 0.904 209 A HN 0.529 nan 8.150 nan 0.000 0.484 210 K N 0.000 120.229 120.400 -0.285 0.000 2.780 210 K HA 0.000 4.320 4.320 0.001 0.000 0.191 210 K CA 0.000 56.114 56.287 -0.289 0.000 0.838 210 K CB 0.000 32.153 32.500 -0.579 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543