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 1h4k_1_X DATA FIRST_RESID 1 DATA SEQUENCE MDDFASLPLV IEPADLQARL SAPELILVDL TSAARYAEGH IPGARFVDPK DATA SEQUENCE RTQLGQPPAP GLQPPREQLE SLFGELGHRP EAVYVVYDDE GGGWAGRFIW DATA SEQUENCE LLDVIGQQRY HYLNGGLTAW LAEDRPLSRE LPAPAGGPVA LSLHDEPTAS DATA SEQUENCE RDYLLGRLGA ADLAIWDARS PQEYRGEKVL AAKGGHIPGA VNFEWTAAMD DATA SEQUENCE PSRALRIRTD IAGRLEELGI TPDKEIVTHC QTHHRSGLTY LIAKALGYPR DATA SEQUENCE VKGYAGSWGE WGNHPDTPVE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.393 55.300 0.154 0.000 0.988 1 M CB 0.000 32.717 32.600 0.195 0.000 1.302 2 D N 1.132 121.619 120.400 0.146 0.000 3.574 2 D HA -0.289 4.349 4.640 -0.004 0.000 0.153 2 D C 0.217 176.601 176.300 0.141 0.000 0.965 2 D CA 2.637 56.719 54.000 0.136 0.000 1.047 2 D CB -0.733 40.154 40.800 0.146 0.000 0.492 2 D HN 0.449 nan 8.370 nan 0.000 0.492 3 D N -0.910 119.573 120.400 0.138 0.000 2.311 3 D HA -0.083 4.554 4.640 -0.004 0.000 0.212 3 D C 1.622 177.816 176.300 -0.178 0.000 0.972 3 D CA 0.958 54.937 54.000 -0.035 0.000 0.887 3 D CB -0.226 40.495 40.800 -0.132 0.000 0.915 3 D HN 0.284 nan 8.370 nan 0.000 0.497 4 F N 0.132 120.090 119.950 0.014 0.000 2.717 4 F HA 0.357 4.882 4.527 -0.003 0.000 0.295 4 F C 2.272 178.103 175.800 0.052 0.000 1.117 4 F CA -0.195 57.783 58.000 -0.038 0.000 1.361 4 F CB -0.405 38.553 39.000 -0.070 0.000 1.112 4 F HN -0.127 nan 8.300 nan 0.000 0.594 5 A N 0.424 123.396 122.820 0.253 0.000 1.958 5 A HA -0.289 4.029 4.320 -0.004 0.000 0.221 5 A C 2.339 180.012 177.584 0.149 0.000 1.178 5 A CA 2.436 54.590 52.037 0.194 0.000 0.642 5 A CB -1.174 17.903 19.000 0.128 0.000 0.816 5 A HN 0.399 nan 8.150 nan 0.000 0.453 6 S N -1.175 114.582 115.700 0.095 0.000 2.522 6 S HA 0.261 4.728 4.470 -0.004 0.000 0.227 6 S C 0.584 175.232 174.600 0.081 0.000 0.986 6 S CA -0.076 58.164 58.200 0.066 0.000 0.929 6 S CB -0.554 62.661 63.200 0.025 0.000 0.769 6 S HN 0.381 nan 8.310 nan 0.000 0.529 7 L N 2.610 123.899 121.223 0.110 0.000 2.379 7 L HA 0.496 4.834 4.340 -0.004 0.000 0.269 7 L C -1.903 175.116 176.870 0.249 0.000 1.084 7 L CA -2.469 52.446 54.840 0.126 0.000 0.802 7 L CB 0.516 42.589 42.059 0.023 0.000 1.175 7 L HN 0.066 nan 8.230 nan 0.000 0.448 8 P HA 0.075 nan 4.420 nan 0.000 0.277 8 P C 0.812 178.323 177.300 0.353 0.000 1.271 8 P CA -0.571 62.665 63.100 0.227 0.000 0.795 8 P CB 1.286 33.086 31.700 0.167 0.000 1.101 9 L N 0.314 121.686 121.223 0.249 0.000 1.971 9 L HA -0.089 4.248 4.340 -0.004 0.000 0.215 9 L C 0.649 177.756 176.870 0.395 0.000 1.072 9 L CA 1.670 56.665 54.840 0.258 0.000 0.758 9 L CB -0.354 41.828 42.059 0.206 0.000 0.889 9 L HN 0.041 nan 8.230 nan 0.000 0.433 10 V N 2.092 122.208 119.914 0.336 0.000 2.408 10 V HA 0.175 4.293 4.120 -0.004 0.000 0.267 10 V C 0.317 176.564 176.094 0.254 0.000 1.047 10 V CA -0.146 62.358 62.300 0.339 0.000 0.937 10 V CB 0.709 32.726 31.823 0.324 0.000 0.999 10 V HN 0.240 nan 8.190 nan 0.000 0.472 11 I N 1.600 122.302 120.570 0.220 0.000 3.023 11 I HA 0.780 4.948 4.170 -0.004 0.000 0.312 11 I C -0.222 175.950 176.117 0.093 0.000 1.056 11 I CA -0.906 60.485 61.300 0.151 0.000 1.033 11 I CB 2.031 40.121 38.000 0.150 0.000 1.233 11 I HN 0.310 nan 8.210 nan 0.000 0.462 12 E N 2.347 122.593 120.200 0.077 0.000 2.232 12 E HA 0.347 4.694 4.350 -0.004 0.000 0.265 12 E C -2.079 174.572 176.600 0.085 0.000 1.001 12 E CA -1.922 54.514 56.400 0.060 0.000 0.870 12 E CB 1.300 31.023 29.700 0.039 0.000 1.175 12 E HN 0.414 nan 8.360 nan 0.000 0.407 13 P HA -0.184 nan 4.420 nan 0.000 0.216 13 P C 1.019 178.356 177.300 0.062 0.000 1.150 13 P CA 2.166 65.362 63.100 0.160 0.000 0.843 13 P CB 0.200 31.912 31.700 0.021 0.000 0.787 14 A N -0.129 122.676 122.820 -0.025 0.000 1.933 14 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 14 A C 1.973 179.556 177.584 -0.002 0.000 1.175 14 A CA 2.031 54.040 52.037 -0.047 0.000 0.628 14 A CB -1.340 17.628 19.000 -0.055 0.000 0.814 14 A HN 0.126 nan 8.150 nan 0.000 0.444 15 D N -0.422 119.988 120.400 0.017 0.000 2.117 15 D HA -0.128 4.510 4.640 -0.004 0.000 0.197 15 D C 1.851 178.158 176.300 0.011 0.000 0.987 15 D CA 1.378 55.373 54.000 -0.010 0.000 0.829 15 D CB -0.357 40.440 40.800 -0.004 0.000 0.961 15 D HN 0.395 nan 8.370 nan 0.000 0.460 16 L N 0.915 122.218 121.223 0.134 0.000 2.072 16 L HA -0.109 4.228 4.340 -0.004 0.000 0.205 16 L C 2.349 179.368 176.870 0.250 0.000 1.079 16 L CA 1.613 56.591 54.840 0.229 0.000 0.752 16 L CB -0.697 41.540 42.059 0.297 0.000 0.906 16 L HN -0.085 nan 8.230 nan 0.000 0.436 17 Q N -0.530 119.455 119.800 0.309 0.000 2.135 17 Q HA -0.214 4.123 4.340 -0.004 0.000 0.204 17 Q C 1.978 178.050 176.000 0.120 0.000 0.981 17 Q CA 1.890 57.861 55.803 0.280 0.000 0.856 17 Q CB -0.234 28.544 28.738 0.065 0.000 0.902 17 Q HN 0.647 nan 8.270 nan 0.000 0.425 18 A N 0.193 123.037 122.820 0.040 0.000 2.168 18 A HA -0.053 4.264 4.320 -0.004 0.000 0.215 18 A C 1.377 178.939 177.584 -0.037 0.000 1.152 18 A CA 0.766 52.796 52.037 -0.013 0.000 0.716 18 A CB -0.019 18.951 19.000 -0.050 0.000 0.794 18 A HN 0.320 nan 8.150 nan 0.000 0.465 19 R N -0.972 119.509 120.500 -0.032 0.000 2.565 19 R HA 0.371 4.708 4.340 -0.004 0.000 0.347 19 R C 0.783 177.159 176.300 0.126 0.000 1.010 19 R CA -0.225 55.835 56.100 -0.067 0.000 1.126 19 R CB 0.018 30.038 30.300 -0.466 0.000 1.331 19 R HN 0.362 nan 8.270 nan 0.000 0.552 20 L N 0.214 121.522 121.223 0.141 0.000 2.189 20 L HA -0.173 4.164 4.340 -0.004 0.000 0.214 20 L C 1.450 178.401 176.870 0.134 0.000 1.097 20 L CA 1.387 56.322 54.840 0.158 0.000 0.764 20 L CB -0.167 41.978 42.059 0.144 0.000 0.900 20 L HN 0.142 nan 8.230 nan 0.000 0.436 21 S N -0.579 115.185 115.700 0.106 0.000 2.575 21 S HA 0.225 4.692 4.470 -0.004 0.000 0.215 21 S C 0.979 175.639 174.600 0.099 0.000 0.966 21 S CA -0.002 58.250 58.200 0.087 0.000 0.911 21 S CB -0.047 63.188 63.200 0.060 0.000 0.780 21 S HN 0.362 nan 8.310 nan 0.000 0.514 22 A N 2.905 125.814 122.820 0.147 0.000 2.566 22 A HA 0.210 4.528 4.320 -0.004 0.000 0.245 22 A C -1.188 176.480 177.584 0.139 0.000 1.056 22 A CA -0.799 51.346 52.037 0.180 0.000 0.757 22 A CB -0.025 19.208 19.000 0.389 0.000 0.979 22 A HN 0.147 nan 8.150 nan 0.000 0.508 23 P HA -0.155 nan 4.420 nan 0.000 0.218 23 P C 1.252 178.578 177.300 0.044 0.000 1.149 23 P CA 1.393 64.529 63.100 0.061 0.000 0.817 23 P CB 0.216 31.945 31.700 0.049 0.000 0.785 24 E N -0.214 120.022 120.200 0.060 0.000 2.481 24 E HA -0.053 4.295 4.350 -0.004 0.000 0.195 24 E C 0.584 177.152 176.600 -0.054 0.000 1.047 24 E CA 0.079 56.488 56.400 0.015 0.000 0.867 24 E CB -0.767 28.961 29.700 0.047 0.000 0.858 24 E HN 0.192 nan 8.360 nan 0.000 0.513 25 L N 1.859 123.066 121.223 -0.027 0.000 2.410 25 L HA 0.236 4.574 4.340 -0.004 0.000 0.273 25 L C -0.291 176.499 176.870 -0.132 0.000 1.152 25 L CA 0.058 54.822 54.840 -0.126 0.000 0.855 25 L CB 0.413 42.474 42.059 0.004 0.000 1.129 25 L HN 0.005 nan 8.230 nan 0.000 0.463 26 I N 6.848 127.277 120.570 -0.235 0.000 2.502 26 I HA 0.173 4.341 4.170 -0.004 0.000 0.276 26 I C -0.872 175.190 176.117 -0.092 0.000 1.057 26 I CA -0.752 60.411 61.300 -0.227 0.000 1.163 26 I CB 1.308 38.975 38.000 -0.554 0.000 1.288 26 I HN 0.454 nan 8.210 nan 0.000 0.479 27 L N 8.353 129.574 121.223 -0.004 0.000 2.313 27 L HA 0.373 4.711 4.340 -0.004 0.000 0.282 27 L C -0.376 176.516 176.870 0.037 0.000 1.092 27 L CA 0.138 55.022 54.840 0.074 0.000 0.831 27 L CB 1.086 43.213 42.059 0.114 0.000 1.159 27 L HN 0.217 nan 8.230 nan 0.000 0.442 28 V N 4.957 124.865 119.914 -0.011 0.000 2.398 28 V HA 0.380 4.498 4.120 -0.004 0.000 0.286 28 V C -0.392 175.409 176.094 -0.488 0.000 1.026 28 V CA -0.760 61.382 62.300 -0.264 0.000 0.868 28 V CB 1.464 32.991 31.823 -0.494 0.000 0.982 28 V HN 0.727 nan 8.190 nan 0.000 0.443 29 D N 4.882 124.955 120.400 -0.545 0.000 2.303 29 D HA 0.422 5.059 4.640 -0.004 0.000 0.236 29 D C -0.604 175.422 176.300 -0.456 0.000 1.068 29 D CA -0.351 53.188 54.000 -0.769 0.000 0.830 29 D CB 1.897 42.539 40.800 -0.263 0.000 1.109 29 D HN 0.389 nan 8.370 nan 0.000 0.496 30 L N 4.184 125.166 121.223 -0.402 0.000 2.999 30 L HA 0.185 4.523 4.340 -0.004 0.000 0.263 30 L C 1.621 178.481 176.870 -0.017 0.000 1.320 30 L CA -0.211 54.478 54.840 -0.250 0.000 0.913 30 L CB 0.806 42.736 42.059 -0.215 0.000 1.296 30 L HN 0.459 nan 8.230 nan 0.000 0.546 31 T N -3.437 111.194 114.554 0.128 0.000 3.311 31 T HA 0.403 4.750 4.350 -0.004 0.000 0.202 31 T C 0.701 175.517 174.700 0.193 0.000 0.880 31 T CA 0.563 62.781 62.100 0.196 0.000 2.029 31 T CB 0.218 69.217 68.868 0.218 0.000 1.693 31 T HN 0.303 nan 8.240 nan 0.000 0.438 32 S N -1.152 114.648 115.700 0.166 0.000 2.587 32 S HA 0.713 5.181 4.470 -0.004 0.000 0.269 32 S C 1.018 175.429 174.600 -0.315 0.000 1.154 32 S CA -0.348 57.892 58.200 0.066 0.000 0.824 32 S CB 1.062 64.290 63.200 0.047 0.000 1.118 32 S HN 0.825 nan 8.310 nan 0.000 0.462 33 A N 1.571 124.175 122.820 -0.361 0.000 1.892 33 A HA 0.173 4.491 4.320 -0.004 0.000 0.218 33 A C 2.341 179.766 177.584 -0.266 0.000 1.188 33 A CA 2.523 54.237 52.037 -0.539 0.000 0.631 33 A CB -1.704 17.167 19.000 -0.214 0.000 0.822 33 A HN 1.696 nan 8.150 nan 0.000 0.447 34 A N -0.369 122.376 122.820 -0.124 0.000 1.858 34 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 34 A C 2.195 179.758 177.584 -0.035 0.000 1.190 34 A CA 2.289 54.292 52.037 -0.056 0.000 0.617 34 A CB -0.516 18.472 19.000 -0.019 0.000 0.827 34 A HN 0.468 nan 8.150 nan 0.000 0.443 35 R N -1.316 119.177 120.500 -0.012 0.000 2.091 35 R HA -0.187 4.151 4.340 -0.004 0.000 0.238 35 R C 1.922 178.249 176.300 0.045 0.000 1.136 35 R CA 2.176 58.297 56.100 0.036 0.000 0.959 35 R CB -1.166 29.186 30.300 0.086 0.000 0.856 35 R HN 0.620 nan 8.270 nan 0.000 0.437 36 Y N -0.004 120.200 120.300 -0.160 0.000 2.181 36 Y HA -0.089 4.459 4.550 -0.003 0.000 0.288 36 Y C 2.011 177.928 175.900 0.028 0.000 1.146 36 Y CA 1.850 59.869 58.100 -0.135 0.000 1.164 36 Y CB -0.513 37.595 38.460 -0.587 0.000 0.982 36 Y HN 0.178 nan 8.280 nan 0.000 0.515 37 A N -0.155 122.653 122.820 -0.020 0.000 1.929 37 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 37 A C 2.204 179.750 177.584 -0.064 0.000 1.176 37 A CA 1.501 53.516 52.037 -0.037 0.000 0.628 37 A CB -0.799 18.191 19.000 -0.017 0.000 0.816 37 A HN 0.605 nan 8.150 nan 0.000 0.444 38 E N -0.646 119.526 120.200 -0.046 0.000 2.118 38 E HA 0.069 4.416 4.350 -0.004 0.000 0.195 38 E C 0.636 177.191 176.600 -0.075 0.000 0.992 38 E CA 0.794 57.169 56.400 -0.042 0.000 0.804 38 E CB -0.080 29.613 29.700 -0.012 0.000 0.741 38 E HN 0.570 nan 8.360 nan 0.000 0.458 39 G N 0.654 109.392 108.800 -0.105 0.000 2.050 39 G HA2 0.108 4.066 3.960 -0.004 0.000 0.274 39 G HA3 0.108 4.066 3.960 -0.004 0.000 0.274 39 G C -1.170 173.641 174.900 -0.148 0.000 1.733 39 G CA -0.385 44.602 45.100 -0.187 0.000 0.905 39 G HN 0.297 nan 8.290 nan 0.000 0.728 40 H N 1.185 120.131 119.070 -0.206 0.000 2.855 40 H HA 0.659 5.213 4.556 -0.004 0.000 0.363 40 H C -0.202 175.024 175.328 -0.170 0.000 1.185 40 H CA -1.172 54.785 56.048 -0.151 0.000 1.174 40 H CB 1.724 31.320 29.762 -0.275 0.000 1.857 40 H HN 0.406 nan 8.280 nan 0.000 0.565 41 I N 2.002 122.505 120.570 -0.111 0.000 2.683 41 I HA 0.015 4.182 4.170 -0.004 0.000 0.286 41 I C -2.104 173.975 176.117 -0.064 0.000 1.175 41 I CA -1.527 59.511 61.300 -0.437 0.000 1.429 41 I CB 0.288 37.695 38.000 -0.988 0.000 1.371 41 I HN 0.258 nan 8.210 nan 0.000 0.569 42 P HA -0.048 nan 4.420 nan 0.000 0.260 42 P C 0.798 178.154 177.300 0.093 0.000 1.172 42 P CA 0.898 64.020 63.100 0.038 0.000 0.760 42 P CB 0.394 32.125 31.700 0.051 0.000 0.773 43 G N 2.184 111.075 108.800 0.150 0.000 2.217 43 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.246 43 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.246 43 G C 0.461 175.448 174.900 0.144 0.000 0.990 43 G CA -0.041 45.137 45.100 0.131 0.000 0.627 43 G HN 0.850 nan 8.290 nan 0.000 0.522 44 A N 0.311 123.255 122.820 0.207 0.000 2.498 44 A HA 0.649 4.966 4.320 -0.004 0.000 0.239 44 A C 0.702 178.374 177.584 0.146 0.000 1.068 44 A CA 0.564 52.724 52.037 0.203 0.000 0.766 44 A CB 0.182 19.397 19.000 0.358 0.000 1.003 44 A HN 0.567 nan 8.150 nan 0.000 0.497 45 R N 0.823 121.345 120.500 0.038 0.000 2.393 45 R HA 0.396 4.734 4.340 -0.004 0.000 0.310 45 R C -1.033 175.117 176.300 -0.250 0.000 0.968 45 R CA -0.421 55.638 56.100 -0.068 0.000 0.867 45 R CB 1.435 31.690 30.300 -0.075 0.000 1.124 45 R HN 0.662 nan 8.270 nan 0.000 0.450 46 F N 3.536 123.054 119.950 -0.721 0.000 2.438 46 F HA 0.296 4.821 4.527 -0.003 0.000 0.356 46 F C -0.569 174.884 175.800 -0.579 0.000 1.099 46 F CA -0.501 56.951 58.000 -0.913 0.000 1.185 46 F CB 0.917 38.941 39.000 -1.627 0.000 1.115 46 F HN 0.105 nan 8.300 nan 0.000 0.526 47 V N 6.691 125.817 119.914 -1.314 0.000 2.380 47 V HA 0.127 4.245 4.120 -0.004 0.000 0.286 47 V C -0.323 174.914 176.094 -1.429 0.000 1.015 47 V CA -1.087 60.534 62.300 -1.132 0.000 0.834 47 V CB 1.201 32.566 31.823 -0.763 0.000 1.009 47 V HN 0.693 nan 8.190 nan 0.000 0.428 48 D N 6.623 126.158 120.400 -1.443 0.000 2.450 48 D HA 0.078 4.715 4.640 -0.004 0.000 0.247 48 D C -1.516 174.352 176.300 -0.719 0.000 1.162 48 D CA -1.145 52.273 54.000 -0.970 0.000 0.879 48 D CB 2.217 42.723 40.800 -0.491 0.000 1.163 48 D HN 0.208 nan 8.370 nan 0.000 0.472 49 P HA -0.200 nan 4.420 nan 0.000 0.217 49 P C 1.059 177.840 177.300 -0.865 0.000 1.151 49 P CA 1.342 63.730 63.100 -1.186 0.000 0.849 49 P CB 0.274 30.611 31.700 -2.272 0.000 0.787 50 K N -0.510 119.531 120.400 -0.600 0.000 2.209 50 K HA -0.072 4.245 4.320 -0.004 0.000 0.204 50 K C 1.849 178.297 176.600 -0.254 0.000 1.048 50 K CA 1.156 57.235 56.287 -0.347 0.000 0.940 50 K CB -0.665 31.693 32.500 -0.236 0.000 0.729 50 K HN 0.299 nan 8.250 nan 0.000 0.451 51 R N 0.742 121.064 120.500 -0.296 0.000 2.316 51 R HA -0.029 4.308 4.340 -0.004 0.000 0.202 51 R C 1.640 177.835 176.300 -0.176 0.000 1.029 51 R CA 1.306 57.267 56.100 -0.232 0.000 1.018 51 R CB -0.276 29.852 30.300 -0.287 0.000 0.888 51 R HN 0.340 nan 8.270 nan 0.000 0.471 52 T N -2.898 111.563 114.554 -0.154 0.000 3.107 52 T HA 0.104 4.451 4.350 -0.004 0.000 0.249 52 T C 0.548 175.274 174.700 0.043 0.000 1.096 52 T CA -0.085 61.994 62.100 -0.034 0.000 1.012 52 T CB 0.298 69.203 68.868 0.062 0.000 0.977 52 T HN 0.072 nan 8.240 nan 0.000 0.527 53 Q N -0.116 119.687 119.800 0.005 0.000 2.387 53 Q HA 0.545 4.883 4.340 -0.004 0.000 0.273 53 Q C 0.349 176.359 176.000 0.017 0.000 1.089 53 Q CA -0.892 54.942 55.803 0.051 0.000 0.824 53 Q CB 2.387 31.160 28.738 0.059 0.000 1.367 53 Q HN 0.053 nan 8.270 nan 0.000 0.443 54 L N 1.926 123.172 121.223 0.039 0.000 2.046 54 L HA -0.000 4.338 4.340 -0.004 0.000 0.208 54 L C 1.150 178.021 176.870 0.002 0.000 1.077 54 L CA 2.828 57.678 54.840 0.017 0.000 0.747 54 L CB -0.776 41.301 42.059 0.030 0.000 0.896 54 L HN 1.068 nan 8.230 nan 0.000 0.432 55 G N -0.709 108.096 108.800 0.009 0.000 2.153 55 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.252 55 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.252 55 G C 0.214 175.114 174.900 -0.000 0.000 0.994 55 G CA 0.621 45.721 45.100 0.000 0.000 0.698 55 G HN 0.562 nan 8.290 nan 0.000 0.521 56 Q N -0.023 119.779 119.800 0.003 0.000 2.372 56 Q HA 0.488 4.825 4.340 -0.004 0.000 0.273 56 Q C -2.543 173.460 176.000 0.004 0.000 1.078 56 Q CA -2.136 53.668 55.803 0.001 0.000 0.806 56 Q CB 3.087 31.823 28.738 -0.002 0.000 1.332 56 Q HN 0.226 nan 8.270 nan 0.000 0.435 57 P HA 0.034 nan 4.420 nan 0.000 0.271 57 P C -1.939 175.362 177.300 0.003 0.000 1.233 57 P CA -0.715 62.386 63.100 0.001 0.000 0.789 57 P CB 0.488 32.187 31.700 -0.003 0.000 0.951 58 P HA 0.136 nan 4.420 nan 0.000 0.245 58 P C 0.025 177.329 177.300 0.005 0.000 1.206 58 P CA 0.512 63.613 63.100 0.002 0.000 0.781 58 P CB 0.440 32.142 31.700 0.004 0.000 0.994 59 A N 2.018 124.844 122.820 0.009 0.000 2.763 59 A HA 0.463 4.780 4.320 -0.004 0.000 0.325 59 A C -1.853 175.736 177.584 0.008 0.000 1.209 59 A CA -1.188 50.850 52.037 0.001 0.000 0.764 59 A CB 0.841 19.841 19.000 -0.000 0.000 1.120 59 A HN -0.065 nan 8.150 nan 0.000 0.463 60 P HA -0.064 nan 4.420 nan 0.000 0.230 60 P C 1.332 178.652 177.300 0.033 0.000 1.158 60 P CA 1.412 64.524 63.100 0.020 0.000 0.769 60 P CB 0.204 31.915 31.700 0.019 0.000 0.807 61 G N -0.048 108.763 108.800 0.019 0.000 2.744 61 G HA2 0.024 3.982 3.960 -0.004 0.000 0.211 61 G HA3 0.024 3.982 3.960 -0.004 0.000 0.211 61 G C 0.827 175.775 174.900 0.080 0.000 1.143 61 G CA -0.143 44.973 45.100 0.028 0.000 0.788 61 G HN 0.209 nan 8.290 nan 0.000 0.534 62 L N 0.493 121.767 121.223 0.085 0.000 2.473 62 L HA 0.157 4.495 4.340 -0.004 0.000 0.265 62 L C 1.243 178.264 176.870 0.252 0.000 1.243 62 L CA -0.559 54.381 54.840 0.166 0.000 0.822 62 L CB 0.410 42.530 42.059 0.101 0.000 1.101 62 L HN 0.374 nan 8.230 nan 0.000 0.507 63 Q N 0.467 120.454 119.800 0.311 0.000 2.394 63 Q HA 0.296 4.633 4.340 -0.004 0.000 0.248 63 Q C -2.520 173.509 176.000 0.049 0.000 0.992 63 Q CA -1.798 54.103 55.803 0.162 0.000 0.888 63 Q CB -0.014 28.684 28.738 -0.067 0.000 1.257 63 Q HN 0.264 nan 8.270 nan 0.000 0.462 64 P HA 0.151 nan 4.420 nan 0.000 0.271 64 P C -2.418 174.861 177.300 -0.035 0.000 1.233 64 P CA -0.941 62.145 63.100 -0.024 0.000 0.789 64 P CB -0.291 31.378 31.700 -0.052 0.000 0.951 65 P HA 0.106 nan 4.420 nan 0.000 0.271 65 P C 0.971 178.245 177.300 -0.043 0.000 1.233 65 P CA -0.255 62.825 63.100 -0.033 0.000 0.789 65 P CB 0.431 32.114 31.700 -0.028 0.000 0.951 66 R N 1.175 121.648 120.500 -0.045 0.000 2.103 66 R HA -0.243 4.094 4.340 -0.004 0.000 0.242 66 R C 1.402 177.681 176.300 -0.034 0.000 1.142 66 R CA 2.035 58.105 56.100 -0.048 0.000 0.960 66 R CB -0.381 29.889 30.300 -0.050 0.000 0.858 66 R HN 0.418 nan 8.270 nan 0.000 0.439 67 E N 0.491 120.673 120.200 -0.031 0.000 2.058 67 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 67 E C 2.102 178.684 176.600 -0.029 0.000 0.997 67 E CA 1.556 57.941 56.400 -0.026 0.000 0.801 67 E CB -0.199 29.486 29.700 -0.025 0.000 0.746 67 E HN 0.347 nan 8.360 nan 0.000 0.450 68 Q N 0.269 120.045 119.800 -0.040 0.000 2.084 68 Q HA -0.046 4.292 4.340 -0.004 0.000 0.202 68 Q C 2.220 178.183 176.000 -0.060 0.000 0.978 68 Q CA 1.061 56.829 55.803 -0.057 0.000 0.844 68 Q CB -0.285 28.413 28.738 -0.067 0.000 0.898 68 Q HN 0.294 nan 8.270 nan 0.000 0.426 69 L N 0.263 121.465 121.223 -0.034 0.000 2.017 69 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 69 L C 2.150 179.084 176.870 0.108 0.000 1.073 69 L CA 1.367 56.224 54.840 0.029 0.000 0.745 69 L CB -0.458 41.624 42.059 0.038 0.000 0.894 69 L HN 0.308 nan 8.230 nan 0.000 0.432 70 E N -0.361 119.871 120.200 0.054 0.000 2.110 70 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 70 E C 2.316 178.952 176.600 0.059 0.000 0.988 70 E CA 1.424 57.864 56.400 0.067 0.000 0.804 70 E CB -0.051 29.664 29.700 0.025 0.000 0.745 70 E HN 0.386 nan 8.360 nan 0.000 0.458 71 S N 1.077 116.782 115.700 0.009 0.000 2.371 71 S HA -0.108 4.360 4.470 -0.004 0.000 0.224 71 S C 1.914 176.488 174.600 -0.044 0.000 1.029 71 S CA 0.517 58.708 58.200 -0.014 0.000 0.978 71 S CB -0.185 62.994 63.200 -0.036 0.000 0.833 71 S HN 0.132 nan 8.310 nan 0.000 0.466 72 L N 1.189 122.348 121.223 -0.107 0.000 1.970 72 L HA -0.019 4.319 4.340 -0.004 0.000 0.212 72 L C 1.804 178.525 176.870 -0.248 0.000 1.071 72 L CA 1.935 56.632 54.840 -0.239 0.000 0.751 72 L CB -0.990 40.830 42.059 -0.397 0.000 0.889 72 L HN 0.206 nan 8.230 nan 0.000 0.432 73 F N 0.189 120.129 119.950 -0.017 0.000 2.293 73 F HA 0.016 4.540 4.527 -0.005 0.000 0.300 73 F C 2.415 178.272 175.800 0.095 0.000 1.086 73 F CA 1.139 59.160 58.000 0.035 0.000 1.375 73 F CB -1.275 37.663 39.000 -0.102 0.000 1.045 73 F HN 0.220 nan 8.300 nan 0.000 0.516 74 G N -0.401 108.510 108.800 0.184 0.000 2.402 74 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.216 74 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.216 74 G C 1.549 176.501 174.900 0.087 0.000 1.162 74 G CA 0.595 45.776 45.100 0.136 0.000 0.777 74 G HN 0.342 nan 8.290 nan 0.000 0.539 75 E N -0.025 120.195 120.200 0.034 0.000 2.150 75 E HA 0.031 4.378 4.350 -0.004 0.000 0.193 75 E C 2.434 179.043 176.600 0.014 0.000 0.985 75 E CA 0.300 56.700 56.400 0.001 0.000 0.814 75 E CB -0.127 29.543 29.700 -0.051 0.000 0.752 75 E HN 0.366 nan 8.360 nan 0.000 0.466 76 L N -0.631 120.618 121.223 0.042 0.000 2.291 76 L HA 0.021 4.359 4.340 -0.004 0.000 0.214 76 L C 1.418 178.357 176.870 0.114 0.000 1.120 76 L CA 0.708 55.596 54.840 0.081 0.000 0.799 76 L CB -0.070 42.094 42.059 0.176 0.000 0.925 76 L HN 0.366 nan 8.230 nan 0.000 0.446 77 G N -1.042 107.847 108.800 0.148 0.000 2.131 77 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.201 77 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.201 77 G C 0.097 175.096 174.900 0.165 0.000 1.000 77 G CA -0.153 45.017 45.100 0.116 0.000 0.680 77 G HN 0.442 nan 8.290 nan 0.000 0.514 78 H N 1.601 120.790 119.070 0.198 0.000 3.192 78 H HA 0.382 4.936 4.556 -0.004 0.000 0.295 78 H C 1.077 176.475 175.328 0.116 0.000 0.943 78 H CA 1.556 57.745 56.048 0.235 0.000 1.416 78 H CB 0.234 30.180 29.762 0.307 0.000 1.434 78 H HN 0.820 nan 8.280 nan 0.000 0.565 79 R N 3.360 123.695 120.500 -0.275 0.000 2.764 79 R HA 0.340 4.677 4.340 -0.004 0.000 0.270 79 R C -2.524 173.617 176.300 -0.264 0.000 1.014 79 R CA -2.060 53.905 56.100 -0.225 0.000 0.904 79 R CB 0.599 30.847 30.300 -0.086 0.000 1.236 79 R HN 0.289 nan 8.270 nan 0.000 0.466 80 P HA -0.207 nan 4.420 nan 0.000 0.216 80 P C 0.135 177.397 177.300 -0.062 0.000 1.157 80 P CA 1.524 64.561 63.100 -0.104 0.000 0.880 80 P CB 0.157 31.823 31.700 -0.057 0.000 0.791 81 E N -0.415 119.756 120.200 -0.048 0.000 2.427 81 E HA 0.146 4.493 4.350 -0.004 0.000 0.196 81 E C 0.875 177.463 176.600 -0.021 0.000 1.028 81 E CA 0.172 56.561 56.400 -0.018 0.000 0.864 81 E CB -0.914 28.782 29.700 -0.007 0.000 0.813 81 E HN 0.183 nan 8.360 nan 0.000 0.514 82 A N 1.032 123.818 122.820 -0.057 0.000 2.565 82 A HA 0.211 4.528 4.320 -0.004 0.000 0.237 82 A C -0.020 177.548 177.584 -0.026 0.000 1.053 82 A CA 0.013 51.995 52.037 -0.092 0.000 0.755 82 A CB 0.296 19.212 19.000 -0.139 0.000 0.980 82 A HN 0.067 nan 8.150 nan 0.000 0.506 83 V N 3.959 123.806 119.914 -0.112 0.000 2.443 83 V HA 0.316 4.433 4.120 -0.004 0.000 0.293 83 V C -1.095 174.923 176.094 -0.126 0.000 1.021 83 V CA -0.383 61.891 62.300 -0.042 0.000 0.848 83 V CB 1.054 32.792 31.823 -0.142 0.000 0.998 83 V HN 0.762 nan 8.190 nan 0.000 0.424 84 Y N 3.213 123.583 120.300 0.116 0.000 2.310 84 Y HA 0.631 5.179 4.550 -0.004 0.000 0.326 84 Y C 0.216 176.233 175.900 0.196 0.000 1.151 84 Y CA -0.618 57.588 58.100 0.177 0.000 1.195 84 Y CB 1.837 40.493 38.460 0.326 0.000 1.210 84 Y HN 0.352 nan 8.280 nan 0.000 0.483 85 V N 4.602 124.688 119.914 0.287 0.000 2.443 85 V HA 0.457 4.575 4.120 -0.004 0.000 0.293 85 V C -0.765 175.519 176.094 0.316 0.000 1.021 85 V CA -0.853 61.625 62.300 0.296 0.000 0.848 85 V CB 1.540 33.473 31.823 0.183 0.000 0.998 85 V HN 0.522 nan 8.190 nan 0.000 0.424 86 V N 6.001 126.136 119.914 0.369 0.000 2.581 86 V HA 0.734 4.852 4.120 -0.004 0.000 0.303 86 V C -0.762 175.578 176.094 0.410 0.000 1.041 86 V CA -0.712 61.771 62.300 0.304 0.000 0.907 86 V CB 1.617 33.642 31.823 0.337 0.000 0.994 86 V HN 0.924 nan 8.190 nan 0.000 0.442 87 Y N 1.519 121.923 120.300 0.173 0.000 2.624 87 Y HA 0.838 5.386 4.550 -0.004 0.000 0.334 87 Y C -1.245 174.780 175.900 0.209 0.000 1.155 87 Y CA -1.227 56.997 58.100 0.206 0.000 1.046 87 Y CB 1.632 40.135 38.460 0.072 0.000 1.316 87 Y HN 0.695 nan 8.280 nan 0.000 0.457 88 D N -0.576 120.078 120.400 0.423 0.000 2.867 88 D HA 0.328 4.966 4.640 -0.004 0.000 0.308 88 D C -1.003 175.551 176.300 0.423 0.000 1.202 88 D CA -0.393 53.807 54.000 0.333 0.000 1.035 88 D CB 0.934 41.969 40.800 0.391 0.000 1.427 88 D HN 0.593 nan 8.370 nan 0.000 0.570 89 D N -1.938 118.678 120.400 0.360 0.000 2.720 89 D HA 0.102 4.740 4.640 -0.004 0.000 0.285 89 D C -0.222 176.243 176.300 0.275 0.000 1.359 89 D CA -0.307 53.876 54.000 0.305 0.000 0.818 89 D CB -0.378 40.581 40.800 0.265 0.000 1.108 89 D HN 0.689 nan 8.370 nan 0.000 0.474 90 E N -1.413 118.974 120.200 0.312 0.000 2.810 90 E HA 0.399 4.747 4.350 -0.004 0.000 0.214 90 E C 1.042 177.753 176.600 0.186 0.000 0.980 90 E CA -0.300 56.267 56.400 0.278 0.000 1.159 90 E CB 0.316 30.267 29.700 0.418 0.000 1.047 90 E HN 0.061 nan 8.360 nan 0.000 0.484 91 G N 0.203 109.123 108.800 0.201 0.000 2.157 91 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.239 91 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.239 91 G C 0.977 176.015 174.900 0.230 0.000 0.982 91 G CA -0.093 45.089 45.100 0.137 0.000 0.650 91 G HN 1.309 nan 8.290 nan 0.000 0.527 92 G N -1.512 107.486 108.800 0.330 0.000 2.184 92 G HA2 0.146 4.104 3.960 -0.004 0.000 0.206 92 G HA3 0.146 4.104 3.960 -0.004 0.000 0.206 92 G C 1.981 176.964 174.900 0.140 0.000 0.995 92 G CA 1.059 46.284 45.100 0.209 0.000 0.651 92 G HN 1.845 nan 8.290 nan 0.000 0.511 93 G N 0.270 109.228 108.800 0.262 0.000 2.511 93 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.216 93 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.216 93 G C 1.472 176.349 174.900 -0.038 0.000 1.218 93 G CA 1.540 46.611 45.100 -0.047 0.000 0.788 93 G HN 0.569 nan 8.290 nan 0.000 0.560 94 W N 0.997 122.437 121.300 0.233 0.000 2.363 94 W HA 0.146 4.803 4.660 -0.005 0.000 0.296 94 W C 3.098 179.671 176.519 0.089 0.000 1.212 94 W CA 0.626 58.030 57.345 0.098 0.000 1.260 94 W CB -0.090 29.386 29.460 0.027 0.000 1.131 94 W HN 0.304 nan 8.180 nan 0.000 0.530 95 A N 0.686 123.711 122.820 0.343 0.000 1.902 95 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 95 A C 2.216 179.926 177.584 0.210 0.000 1.181 95 A CA 1.992 54.204 52.037 0.291 0.000 0.623 95 A CB -1.508 17.744 19.000 0.421 0.000 0.818 95 A HN 0.330 nan 8.150 nan 0.000 0.443 96 G N -0.846 107.995 108.800 0.069 0.000 2.408 96 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.217 96 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.217 96 G C 1.716 176.648 174.900 0.054 0.000 1.150 96 G CA 0.946 46.057 45.100 0.018 0.000 0.776 96 G HN 0.564 nan 8.290 nan 0.000 0.542 97 R N -0.806 119.713 120.500 0.032 0.000 2.092 97 R HA -0.007 4.331 4.340 -0.004 0.000 0.231 97 R C 2.151 178.562 176.300 0.184 0.000 1.119 97 R CA 0.993 57.091 56.100 -0.004 0.000 0.970 97 R CB -0.388 29.898 30.300 -0.023 0.000 0.864 97 R HN 0.347 nan 8.270 nan 0.000 0.440 98 F N 0.957 120.942 119.950 0.058 0.000 2.186 98 F HA -0.053 4.472 4.527 -0.003 0.000 0.299 98 F C 1.823 177.569 175.800 -0.090 0.000 1.090 98 F CA 1.217 59.212 58.000 -0.008 0.000 1.307 98 F CB -0.013 38.973 39.000 -0.023 0.000 1.019 98 F HN -0.040 nan 8.300 nan 0.000 0.489 99 I N -1.107 119.467 120.570 0.007 0.000 2.394 99 I HA -0.283 3.885 4.170 -0.004 0.000 0.251 99 I C 2.151 178.130 176.117 -0.230 0.000 1.136 99 I CA 1.260 62.405 61.300 -0.259 0.000 1.425 99 I CB -0.538 37.370 38.000 -0.153 0.000 1.079 99 I HN 0.439 nan 8.210 nan 0.000 0.425 100 W N 1.669 122.784 121.300 -0.308 0.000 2.358 100 W HA -0.172 4.485 4.660 -0.005 0.000 0.303 100 W C 2.010 178.327 176.519 -0.337 0.000 1.208 100 W CA 1.241 58.308 57.345 -0.464 0.000 1.274 100 W CB -0.410 28.557 29.460 -0.822 0.000 1.138 100 W HN -0.034 nan 8.180 nan 0.000 0.515 101 L N 0.370 121.230 121.223 -0.605 0.000 2.093 101 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 101 L C 2.560 179.005 176.870 -0.709 0.000 1.085 101 L CA 1.094 55.441 54.840 -0.822 0.000 0.755 101 L CB -0.883 40.791 42.059 -0.641 0.000 0.904 101 L HN 0.085 nan 8.230 nan 0.000 0.435 102 L N -0.515 120.286 121.223 -0.704 0.000 2.083 102 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 102 L C 2.216 178.863 176.870 -0.372 0.000 1.083 102 L CA 1.141 55.596 54.840 -0.643 0.000 0.752 102 L CB -0.553 41.098 42.059 -0.681 0.000 0.899 102 L HN 0.299 nan 8.230 nan 0.000 0.433 103 D N -0.423 119.815 120.400 -0.269 0.000 2.117 103 D HA -0.137 4.500 4.640 -0.004 0.000 0.198 103 D C 2.321 178.524 176.300 -0.160 0.000 0.982 103 D CA 1.023 54.975 54.000 -0.080 0.000 0.828 103 D CB -0.096 40.763 40.800 0.097 0.000 0.967 103 D HN 0.086 nan 8.370 nan 0.000 0.464 104 V N 1.899 121.591 119.914 -0.369 0.000 2.392 104 V HA -0.201 3.916 4.120 -0.004 0.000 0.249 104 V C 2.252 178.221 176.094 -0.209 0.000 1.059 104 V CA 1.397 63.488 62.300 -0.348 0.000 1.051 104 V CB -0.531 30.896 31.823 -0.659 0.000 0.658 104 V HN 0.331 nan 8.190 nan 0.000 0.455 105 I N -1.942 118.435 120.570 -0.322 0.000 3.861 105 I HA 0.516 4.684 4.170 -0.004 0.000 0.329 105 I C 1.326 177.380 176.117 -0.106 0.000 1.321 105 I CA 0.693 61.797 61.300 -0.327 0.000 1.126 105 I CB -0.262 37.302 38.000 -0.727 0.000 1.018 105 I HN 0.270 nan 8.210 nan 0.000 0.407 106 G N 1.543 110.379 108.800 0.060 0.000 2.148 106 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.254 106 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.254 106 G C 0.177 175.086 174.900 0.014 0.000 0.981 106 G CA 0.457 45.584 45.100 0.045 0.000 0.670 106 G HN 0.634 nan 8.290 nan 0.000 0.528 107 Q N 0.457 120.249 119.800 -0.013 0.000 2.311 107 Q HA 0.470 4.808 4.340 -0.004 0.000 0.272 107 Q C 1.481 177.569 176.000 0.147 0.000 1.012 107 Q CA 0.543 56.407 55.803 0.103 0.000 0.891 107 Q CB 0.592 29.358 28.738 0.046 0.000 1.201 107 Q HN 0.507 nan 8.270 nan 0.000 0.391 108 Q N 3.076 122.927 119.800 0.085 0.000 2.394 108 Q HA 0.146 4.483 4.340 -0.004 0.000 0.218 108 Q C -0.180 175.692 176.000 -0.213 0.000 0.907 108 Q CA 0.515 56.291 55.803 -0.045 0.000 0.919 108 Q CB 0.661 29.375 28.738 -0.039 0.000 1.051 108 Q HN 0.460 nan 8.270 nan 0.000 0.538 109 R N 1.034 121.499 120.500 -0.058 0.000 2.229 109 R HA 0.347 4.685 4.340 -0.004 0.000 0.332 109 R C -1.156 175.175 176.300 0.052 0.000 0.989 109 R CA -0.236 55.803 56.100 -0.101 0.000 0.842 109 R CB 0.645 30.969 30.300 0.040 0.000 1.119 109 R HN 0.014 nan 8.270 nan 0.000 0.456 110 Y N -1.509 118.750 120.300 -0.070 0.000 2.677 110 Y HA 0.596 5.143 4.550 -0.004 0.000 0.334 110 Y C -1.253 174.443 175.900 -0.339 0.000 1.196 110 Y CA -1.534 56.571 58.100 0.007 0.000 1.059 110 Y CB 1.120 39.668 38.460 0.146 0.000 1.315 110 Y HN 0.505 nan 8.280 nan 0.000 0.455 111 H N -0.291 119.083 119.070 0.507 0.000 3.012 111 H HA 0.459 5.013 4.556 -0.004 0.000 0.367 111 H C -2.131 173.470 175.328 0.455 0.000 1.211 111 H CA -0.999 55.308 56.048 0.431 0.000 1.139 111 H CB 2.366 32.323 29.762 0.325 0.000 1.838 111 H HN 0.843 nan 8.280 nan 0.000 0.550 112 Y N 1.837 122.387 120.300 0.417 0.000 2.341 112 Y HA 0.409 4.956 4.550 -0.004 0.000 0.337 112 Y C -1.011 175.075 175.900 0.311 0.000 1.014 112 Y CA -1.425 56.874 58.100 0.332 0.000 1.111 112 Y CB 0.935 39.562 38.460 0.279 0.000 1.194 112 Y HN 0.575 nan 8.280 nan 0.000 0.462 113 L N 7.286 128.249 121.223 -0.434 0.000 2.342 113 L HA 0.260 4.597 4.340 -0.004 0.000 0.285 113 L C -0.471 175.885 176.870 -0.855 0.000 1.095 113 L CA -0.013 54.602 54.840 -0.375 0.000 0.843 113 L CB -0.366 41.623 42.059 -0.115 0.000 1.201 113 L HN 0.723 nan 8.230 nan 0.000 0.445 114 N N 4.194 122.631 118.700 -0.438 0.000 2.414 114 N HA 0.210 4.948 4.740 -0.004 0.000 0.268 114 N C 1.212 176.688 175.510 -0.056 0.000 1.286 114 N CA 1.355 54.295 53.050 -0.183 0.000 0.896 114 N CB 0.454 38.969 38.487 0.047 0.000 1.093 114 N HN 0.890 nan 8.380 nan 0.000 0.480 115 G N 1.925 110.770 108.800 0.075 0.000 2.179 115 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.260 115 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.260 115 G C 0.913 175.898 174.900 0.141 0.000 0.977 115 G CA 0.517 45.696 45.100 0.132 0.000 0.641 115 G HN 1.266 nan 8.290 nan 0.000 0.533 116 G N -0.050 108.793 108.800 0.072 0.000 2.632 116 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.322 116 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.322 116 G C 1.210 176.183 174.900 0.122 0.000 1.326 116 G CA 0.862 46.056 45.100 0.157 0.000 0.986 116 G HN 1.241 nan 8.290 nan 0.000 0.541 117 L N 0.528 121.869 121.223 0.196 0.000 2.083 117 L HA -0.117 4.220 4.340 -0.004 0.000 0.209 117 L C 3.297 180.284 176.870 0.194 0.000 1.083 117 L CA 2.809 57.737 54.840 0.146 0.000 0.752 117 L CB -0.993 41.215 42.059 0.249 0.000 0.899 117 L HN 0.791 nan 8.230 nan 0.000 0.433 118 T N -0.044 114.619 114.554 0.181 0.000 2.635 118 T HA -0.234 4.114 4.350 -0.004 0.000 0.267 118 T C 1.888 176.662 174.700 0.123 0.000 1.040 118 T CA 1.550 63.735 62.100 0.141 0.000 1.156 118 T CB -0.358 68.585 68.868 0.125 0.000 0.863 118 T HN 0.521 nan 8.240 nan 0.000 0.430 119 A N 1.081 123.975 122.820 0.124 0.000 1.902 119 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 119 A C 2.154 179.796 177.584 0.096 0.000 1.181 119 A CA 1.269 53.360 52.037 0.090 0.000 0.623 119 A CB -1.088 17.961 19.000 0.081 0.000 0.818 119 A HN 0.728 nan 8.150 nan 0.000 0.443 120 W N 0.708 121.977 121.300 -0.052 0.000 2.335 120 W HA -0.173 4.485 4.660 -0.003 0.000 0.311 120 W C 1.683 178.173 176.519 -0.048 0.000 1.213 120 W CA 1.832 59.132 57.345 -0.075 0.000 1.274 120 W CB -0.361 29.015 29.460 -0.141 0.000 1.148 120 W HN 0.325 nan 8.180 nan 0.000 0.498 121 L N 0.709 122.053 121.223 0.201 0.000 2.072 121 L HA -0.145 4.193 4.340 -0.004 0.000 0.205 121 L C 2.821 179.699 176.870 0.012 0.000 1.079 121 L CA 1.262 56.167 54.840 0.108 0.000 0.752 121 L CB -1.347 40.788 42.059 0.127 0.000 0.906 121 L HN -0.122 nan 8.230 nan 0.000 0.436 122 A N -0.058 122.771 122.820 0.015 0.000 2.024 122 A HA -0.195 4.123 4.320 -0.004 0.000 0.220 122 A C 1.876 179.426 177.584 -0.055 0.000 1.164 122 A CA 1.521 53.552 52.037 -0.010 0.000 0.643 122 A CB -0.356 18.647 19.000 0.004 0.000 0.806 122 A HN 0.514 nan 8.150 nan 0.000 0.451 123 E N -0.492 119.641 120.200 -0.111 0.000 2.465 123 E HA 0.146 4.494 4.350 -0.004 0.000 0.195 123 E C -0.868 175.608 176.600 -0.207 0.000 1.028 123 E CA 0.039 56.340 56.400 -0.165 0.000 0.899 123 E CB 0.031 29.598 29.700 -0.221 0.000 1.032 123 E HN 0.536 nan 8.360 nan 0.000 0.468 124 D N 1.774 122.077 120.400 -0.163 0.000 2.686 124 D HA -0.200 4.437 4.640 -0.004 0.000 0.235 124 D C -0.377 175.792 176.300 -0.220 0.000 1.160 124 D CA 0.774 54.690 54.000 -0.139 0.000 0.645 124 D CB -0.814 39.929 40.800 -0.094 0.000 1.039 124 D HN 0.190 nan 8.370 nan 0.000 0.423 125 R N 0.089 120.334 120.500 -0.425 0.000 2.543 125 R HA 0.477 4.814 4.340 -0.004 0.000 0.268 125 R C -2.154 174.082 176.300 -0.107 0.000 1.067 125 R CA -1.737 54.014 56.100 -0.581 0.000 1.142 125 R CB 0.288 29.587 30.300 -1.670 0.000 1.110 125 R HN -0.054 nan 8.270 nan 0.000 0.549 126 P HA -0.082 nan 4.420 nan 0.000 0.263 126 P C -0.858 176.650 177.300 0.346 0.000 1.175 126 P CA 0.810 64.024 63.100 0.191 0.000 0.761 126 P CB 0.441 32.245 31.700 0.174 0.000 0.794 127 L N 1.670 122.977 121.223 0.141 0.000 2.333 127 L HA 0.682 5.020 4.340 -0.004 0.000 0.263 127 L C 0.211 177.011 176.870 -0.115 0.000 1.014 127 L CA -0.631 54.223 54.840 0.023 0.000 0.820 127 L CB 2.241 44.304 42.059 0.007 0.000 1.352 127 L HN 0.306 nan 8.230 nan 0.000 0.421 128 S N 0.076 115.580 115.700 -0.327 0.000 2.569 128 S HA 0.549 5.016 4.470 -0.004 0.000 0.280 128 S C -0.287 173.861 174.600 -0.753 0.000 1.111 128 S CA -0.652 57.298 58.200 -0.417 0.000 0.887 128 S CB 1.842 64.850 63.200 -0.319 0.000 1.095 128 S HN 0.697 nan 8.310 nan 0.000 0.476 129 R N 1.100 121.350 120.500 -0.416 0.000 2.565 129 R HA 0.270 4.607 4.340 -0.004 0.000 0.347 129 R C -0.068 176.181 176.300 -0.085 0.000 1.010 129 R CA -0.187 55.735 56.100 -0.297 0.000 1.126 129 R CB 0.638 30.844 30.300 -0.156 0.000 1.331 129 R HN 0.673 nan 8.270 nan 0.000 0.552 130 E N 1.280 121.446 120.200 -0.057 0.000 2.313 130 E HA 0.246 4.593 4.350 -0.004 0.000 0.272 130 E C -0.848 175.864 176.600 0.187 0.000 1.038 130 E CA -0.421 56.017 56.400 0.063 0.000 0.863 130 E CB 0.935 30.656 29.700 0.036 0.000 1.060 130 E HN 0.040 nan 8.360 nan 0.000 0.402 131 L N 5.611 126.920 121.223 0.144 0.000 2.264 131 L HA 0.382 4.720 4.340 -0.004 0.000 0.289 131 L C -1.989 174.953 176.870 0.119 0.000 1.044 131 L CA -1.971 52.964 54.840 0.158 0.000 0.807 131 L CB 1.104 43.239 42.059 0.126 0.000 1.192 131 L HN 0.536 nan 8.230 nan 0.000 0.425 132 P HA 0.197 nan 4.420 nan 0.000 0.274 132 P C -0.755 176.580 177.300 0.059 0.000 1.231 132 P CA -0.478 62.673 63.100 0.085 0.000 0.790 132 P CB 0.831 32.581 31.700 0.083 0.000 0.951 133 A N 3.669 126.516 122.820 0.045 0.000 2.454 133 A HA 0.406 4.724 4.320 -0.004 0.000 0.260 133 A C -1.913 175.686 177.584 0.025 0.000 1.106 133 A CA -0.944 51.113 52.037 0.033 0.000 0.780 133 A CB -1.157 17.860 19.000 0.029 0.000 1.044 133 A HN 0.426 nan 8.150 nan 0.000 0.498 134 P HA 0.239 nan 4.420 nan 0.000 0.268 134 P C 0.946 178.256 177.300 0.016 0.000 1.208 134 P CA 0.439 63.544 63.100 0.010 0.000 0.777 134 P CB 0.819 32.519 31.700 0.000 0.000 0.875 135 A N 1.956 124.789 122.820 0.022 0.000 1.819 135 A HA 0.360 4.678 4.320 -0.004 0.000 0.215 135 A C 1.126 178.726 177.584 0.026 0.000 1.226 135 A CA 2.104 54.158 52.037 0.029 0.000 0.608 135 A CB -1.224 17.804 19.000 0.047 0.000 0.877 135 A HN 0.666 nan 8.150 nan 0.000 0.452 136 G N -3.329 105.488 108.800 0.029 0.000 2.512 136 G HA2 0.488 4.445 3.960 -0.004 0.000 0.186 136 G HA3 0.488 4.445 3.960 -0.004 0.000 0.186 136 G C 0.227 175.140 174.900 0.023 0.000 1.189 136 G CA 0.121 45.235 45.100 0.023 0.000 0.994 136 G HN 1.057 nan 8.290 nan 0.000 0.506 137 G N 0.022 108.836 108.800 0.023 0.000 2.684 137 G HA2 0.520 4.477 3.960 -0.004 0.000 0.255 137 G HA3 0.520 4.477 3.960 -0.004 0.000 0.255 137 G C -2.427 172.493 174.900 0.033 0.000 1.219 137 G CA -0.545 44.568 45.100 0.021 0.000 0.901 137 G HN 0.479 nan 8.290 nan 0.000 0.548 138 P HA 0.252 nan 4.420 nan 0.000 0.269 138 P C -0.059 177.273 177.300 0.053 0.000 1.209 138 P CA -0.267 62.857 63.100 0.040 0.000 0.776 138 P CB 1.122 32.834 31.700 0.021 0.000 0.876 139 V N -0.581 119.382 119.914 0.081 0.000 2.769 139 V HA 0.835 4.953 4.120 -0.004 0.000 0.312 139 V C -0.057 176.075 176.094 0.063 0.000 1.058 139 V CA -1.544 60.806 62.300 0.085 0.000 0.952 139 V CB 1.324 33.232 31.823 0.141 0.000 1.019 139 V HN 0.608 nan 8.190 nan 0.000 0.445 140 A N 4.373 127.219 122.820 0.042 0.000 2.477 140 A HA 0.684 5.001 4.320 -0.004 0.000 0.246 140 A C -0.282 177.308 177.584 0.009 0.000 1.078 140 A CA -0.180 51.867 52.037 0.015 0.000 0.770 140 A CB -0.265 18.739 19.000 0.007 0.000 1.011 140 A HN 0.935 nan 8.150 nan 0.000 0.494 141 L N 1.612 122.816 121.223 -0.032 0.000 2.354 141 L HA 0.526 4.863 4.340 -0.004 0.000 0.269 141 L C 0.409 177.208 176.870 -0.119 0.000 1.005 141 L CA -0.550 54.241 54.840 -0.081 0.000 0.819 141 L CB 2.302 44.280 42.059 -0.134 0.000 1.311 141 L HN 0.650 nan 8.230 nan 0.000 0.423 142 S N 3.169 118.779 115.700 -0.151 0.000 2.474 142 S HA 0.549 5.016 4.470 -0.004 0.000 0.320 142 S C -0.495 173.825 174.600 -0.467 0.000 1.067 142 S CA -0.657 57.397 58.200 -0.243 0.000 1.127 142 S CB -0.079 63.031 63.200 -0.149 0.000 0.971 142 S HN 0.402 nan 8.310 nan 0.000 0.472 143 L N 5.888 126.845 121.223 -0.444 0.000 2.350 143 L HA 0.521 4.858 4.340 -0.004 0.000 0.275 143 L C 0.283 176.784 176.870 -0.615 0.000 1.099 143 L CA -0.671 53.903 54.840 -0.444 0.000 0.808 143 L CB 0.629 42.533 42.059 -0.257 0.000 1.149 143 L HN 0.586 nan 8.230 nan 0.000 0.442 144 H N 1.549 120.540 119.070 -0.132 0.000 2.572 144 H HA 0.209 4.763 4.556 -0.003 0.000 0.359 144 H C -0.480 174.797 175.328 -0.084 0.000 1.134 144 H CA -0.671 55.321 56.048 -0.094 0.000 1.187 144 H CB 2.514 32.225 29.762 -0.085 0.000 1.597 144 H HN 0.584 nan 8.280 nan 0.000 0.524 145 D N 0.847 121.282 120.400 0.058 0.000 2.327 145 D HA -0.096 4.541 4.640 -0.004 0.000 0.205 145 D C 1.667 177.990 176.300 0.038 0.000 0.989 145 D CA 0.362 54.380 54.000 0.030 0.000 0.873 145 D CB 0.544 41.346 40.800 0.003 0.000 0.955 145 D HN 0.700 nan 8.370 nan 0.000 0.515 146 E N 0.953 121.181 120.200 0.046 0.000 2.114 146 E HA -0.184 4.163 4.350 -0.004 0.000 0.199 146 E C -0.907 175.742 176.600 0.082 0.000 1.008 146 E CA 1.174 57.590 56.400 0.027 0.000 0.810 146 E CB -0.365 29.348 29.700 0.022 0.000 0.739 146 E HN 0.180 nan 8.360 nan 0.000 0.456 147 P HA 0.013 nan 4.420 nan 0.000 0.237 147 P C -0.630 176.923 177.300 0.422 0.000 1.178 147 P CA 0.854 64.139 63.100 0.307 0.000 0.766 147 P CB 0.371 32.226 31.700 0.259 0.000 0.876 148 T N -0.224 114.501 114.554 0.285 0.000 2.887 148 T HA 0.665 5.012 4.350 -0.004 0.000 0.288 148 T C -0.494 174.277 174.700 0.118 0.000 1.021 148 T CA -0.613 61.657 62.100 0.283 0.000 1.000 148 T CB 2.025 71.101 68.868 0.347 0.000 1.034 148 T HN -0.194 nan 8.240 nan 0.000 0.467 149 A N 2.283 125.192 122.820 0.148 0.000 2.288 149 A HA 0.719 5.036 4.320 -0.004 0.000 0.320 149 A C 0.544 178.285 177.584 0.263 0.000 1.217 149 A CA -0.761 51.374 52.037 0.164 0.000 0.840 149 A CB 0.445 19.601 19.000 0.259 0.000 1.179 149 A HN 0.884 nan 8.150 nan 0.000 0.504 150 S N 2.179 118.008 115.700 0.216 0.000 2.645 150 S HA 0.335 4.802 4.470 -0.004 0.000 0.266 150 S C 1.230 175.965 174.600 0.226 0.000 1.258 150 S CA -0.237 58.101 58.200 0.230 0.000 0.990 150 S CB 0.943 64.233 63.200 0.150 0.000 0.967 150 S HN 0.819 nan 8.310 nan 0.000 0.556 151 R N 0.329 120.953 120.500 0.207 0.000 2.073 151 R HA -0.140 4.198 4.340 -0.004 0.000 0.234 151 R C 1.075 177.380 176.300 0.008 0.000 1.134 151 R CA 2.068 58.224 56.100 0.092 0.000 0.952 151 R CB -0.711 29.563 30.300 -0.043 0.000 0.850 151 R HN 0.758 nan 8.270 nan 0.000 0.433 152 D N -0.431 119.975 120.400 0.010 0.000 2.123 152 D HA -0.204 4.433 4.640 -0.004 0.000 0.196 152 D C 1.603 177.942 176.300 0.066 0.000 0.992 152 D CA 1.186 55.190 54.000 0.006 0.000 0.833 152 D CB -0.479 40.335 40.800 0.023 0.000 0.954 152 D HN 0.290 nan 8.370 nan 0.000 0.455 153 Y N 0.990 121.293 120.300 0.005 0.000 2.128 153 Y HA -0.197 4.350 4.550 -0.005 0.000 0.284 153 Y C 2.140 178.047 175.900 0.011 0.000 1.154 153 Y CA 1.114 59.223 58.100 0.015 0.000 1.149 153 Y CB -0.424 38.054 38.460 0.030 0.000 0.976 153 Y HN -0.062 nan 8.280 nan 0.000 0.505 154 L N -0.019 121.213 121.223 0.014 0.000 2.056 154 L HA -0.161 4.176 4.340 -0.004 0.000 0.207 154 L C 2.204 179.071 176.870 -0.005 0.000 1.078 154 L CA 1.564 56.354 54.840 -0.084 0.000 0.749 154 L CB -0.918 41.046 42.059 -0.157 0.000 0.901 154 L HN 0.353 nan 8.230 nan 0.000 0.433 155 L N -0.849 120.429 121.223 0.091 0.000 2.079 155 L HA -0.163 4.174 4.340 -0.004 0.000 0.210 155 L C 2.303 179.169 176.870 -0.006 0.000 1.081 155 L CA 1.382 56.274 54.840 0.086 0.000 0.752 155 L CB -1.080 40.951 42.059 -0.047 0.000 0.896 155 L HN 0.466 nan 8.230 nan 0.000 0.433 156 G N -1.305 107.451 108.800 -0.073 0.000 2.650 156 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.214 156 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.214 156 G C 1.663 176.479 174.900 -0.139 0.000 1.136 156 G CA -0.076 44.967 45.100 -0.094 0.000 0.789 156 G HN 0.148 nan 8.290 nan 0.000 0.536 157 R N -0.337 120.040 120.500 -0.205 0.000 2.265 157 R HA 0.242 4.580 4.340 -0.004 0.000 0.194 157 R C 0.701 176.942 176.300 -0.099 0.000 0.931 157 R CA -0.318 55.656 56.100 -0.209 0.000 1.032 157 R CB -0.260 29.816 30.300 -0.372 0.000 0.980 157 R HN 0.304 nan 8.270 nan 0.000 0.497 158 L N 0.751 121.944 121.223 -0.050 0.000 2.593 158 L HA -0.085 4.253 4.340 -0.004 0.000 0.287 158 L C 1.468 178.338 176.870 0.000 0.000 1.243 158 L CA 1.242 56.080 54.840 -0.003 0.000 0.890 158 L CB -0.067 42.026 42.059 0.055 0.000 1.134 158 L HN 0.486 nan 8.230 nan 0.000 0.502 159 G N 1.743 110.549 108.800 0.011 0.000 2.205 159 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.261 159 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.261 159 G C 0.494 175.396 174.900 0.003 0.000 0.980 159 G CA 0.044 45.152 45.100 0.013 0.000 0.632 159 G HN 1.063 nan 8.290 nan 0.000 0.533 160 A N 0.315 123.130 122.820 -0.009 0.000 2.540 160 A HA 0.683 5.001 4.320 -0.004 0.000 0.239 160 A C 1.770 179.354 177.584 0.001 0.000 1.061 160 A CA 1.122 53.153 52.037 -0.011 0.000 0.758 160 A CB 0.337 19.322 19.000 -0.026 0.000 0.991 160 A HN 1.823 nan 8.150 nan 0.000 0.502 161 A N 1.795 124.616 122.820 0.002 0.000 1.969 161 A HA -0.048 4.270 4.320 -0.004 0.000 0.218 161 A C 1.287 178.875 177.584 0.007 0.000 1.169 161 A CA 1.552 53.592 52.037 0.005 0.000 0.635 161 A CB -0.246 18.756 19.000 0.003 0.000 0.810 161 A HN 0.883 nan 8.150 nan 0.000 0.445 162 D N -0.777 119.629 120.400 0.010 0.000 2.561 162 D HA 0.292 4.929 4.640 -0.004 0.000 0.232 162 D C -0.211 176.107 176.300 0.031 0.000 1.198 162 D CA -0.221 53.790 54.000 0.018 0.000 0.826 162 D CB -0.040 40.771 40.800 0.019 0.000 0.992 162 D HN 0.257 nan 8.370 nan 0.000 0.490 163 L N 0.314 121.553 121.223 0.027 0.000 2.408 163 L HA 0.764 5.102 4.340 -0.004 0.000 0.268 163 L C -1.758 175.138 176.870 0.043 0.000 0.986 163 L CA -0.735 54.129 54.840 0.040 0.000 0.820 163 L CB 2.229 44.298 42.059 0.017 0.000 1.303 163 L HN 0.059 nan 8.230 nan 0.000 0.411 164 A N 5.868 128.727 122.820 0.066 0.000 2.343 164 A HA 0.766 5.084 4.320 -0.004 0.000 0.308 164 A C -1.041 176.601 177.584 0.097 0.000 1.092 164 A CA -0.386 51.689 52.037 0.063 0.000 0.751 164 A CB 0.780 19.813 19.000 0.055 0.000 1.203 164 A HN 0.669 nan 8.150 nan 0.000 0.452 165 I N 2.785 123.411 120.570 0.094 0.000 2.330 165 I HA 0.165 4.332 4.170 -0.004 0.000 0.286 165 I C -0.746 175.482 176.117 0.186 0.000 1.025 165 I CA -0.327 61.056 61.300 0.139 0.000 1.197 165 I CB 0.999 39.064 38.000 0.108 0.000 1.358 165 I HN 0.744 nan 8.210 nan 0.000 0.467 166 W N 7.952 129.239 121.300 -0.022 0.000 2.433 166 W HA 0.204 4.862 4.660 -0.004 0.000 0.331 166 W C -0.190 176.225 176.519 -0.174 0.000 1.110 166 W CA -0.753 56.546 57.345 -0.076 0.000 1.450 166 W CB 0.288 29.705 29.460 -0.072 0.000 1.348 166 W HN 0.410 nan 8.180 nan 0.000 0.415 167 D N 4.379 124.878 120.400 0.166 0.000 2.339 167 D HA 0.299 4.937 4.640 -0.004 0.000 0.241 167 D C 0.608 176.895 176.300 -0.022 0.000 1.183 167 D CA 0.022 53.900 54.000 -0.203 0.000 0.859 167 D CB 1.388 42.175 40.800 -0.021 0.000 1.067 167 D HN 0.412 nan 8.370 nan 0.000 0.484 168 A N 4.944 127.636 122.820 -0.213 0.000 2.307 168 A HA 0.113 4.430 4.320 -0.004 0.000 0.218 168 A C 1.163 178.700 177.584 -0.078 0.000 1.228 168 A CA -0.077 51.897 52.037 -0.106 0.000 0.857 168 A CB 0.044 18.856 19.000 -0.313 0.000 0.897 168 A HN 0.494 nan 8.150 nan 0.000 0.495 169 R N 0.622 121.058 120.500 -0.107 0.000 2.747 169 R HA 0.339 4.677 4.340 -0.004 0.000 0.278 169 R C 0.718 177.009 176.300 -0.014 0.000 1.153 169 R CA 0.353 56.410 56.100 -0.071 0.000 1.206 169 R CB 0.254 30.509 30.300 -0.076 0.000 1.161 169 R HN 0.433 nan 8.270 nan 0.000 0.589 170 S N 0.347 116.048 115.700 0.002 0.000 2.584 170 S HA 0.076 4.544 4.470 -0.004 0.000 0.270 170 S C -1.907 172.696 174.600 0.004 0.000 1.346 170 S CA -1.177 57.027 58.200 0.007 0.000 1.018 170 S CB 1.076 64.286 63.200 0.018 0.000 0.899 170 S HN 0.315 nan 8.310 nan 0.000 0.542 171 P HA -0.197 nan 4.420 nan 0.000 0.215 171 P C 1.876 179.219 177.300 0.072 0.000 1.153 171 P CA 1.356 64.466 63.100 0.017 0.000 0.853 171 P CB -0.090 31.596 31.700 -0.022 0.000 0.788 172 Q N 0.215 120.037 119.800 0.036 0.000 2.170 172 Q HA -0.202 4.135 4.340 -0.004 0.000 0.203 172 Q C 1.669 177.683 176.000 0.023 0.000 0.976 172 Q CA 1.689 57.512 55.803 0.034 0.000 0.858 172 Q CB -1.102 27.649 28.738 0.022 0.000 0.907 172 Q HN 0.381 nan 8.270 nan 0.000 0.433 173 E N 0.219 120.423 120.200 0.007 0.000 2.072 173 E HA -0.148 4.200 4.350 -0.004 0.000 0.190 173 E C 1.850 178.395 176.600 -0.092 0.000 0.982 173 E CA 0.955 57.320 56.400 -0.059 0.000 0.803 173 E CB -0.288 29.360 29.700 -0.086 0.000 0.755 173 E HN 0.388 nan 8.360 nan 0.000 0.453 174 Y N 1.823 122.039 120.300 -0.139 0.000 2.165 174 Y HA -0.202 4.346 4.550 -0.004 0.000 0.286 174 Y C 1.866 177.803 175.900 0.061 0.000 1.155 174 Y CA 1.639 59.677 58.100 -0.103 0.000 1.164 174 Y CB 0.132 38.516 38.460 -0.128 0.000 0.978 174 Y HN -0.180 nan 8.280 nan 0.000 0.513 175 R N -0.370 120.180 120.500 0.083 0.000 2.313 175 R HA 0.124 4.462 4.340 -0.004 0.000 0.199 175 R C 1.355 177.644 176.300 -0.019 0.000 0.958 175 R CA 0.650 56.770 56.100 0.034 0.000 1.047 175 R CB -0.226 30.133 30.300 0.097 0.000 0.955 175 R HN 0.582 nan 8.270 nan 0.000 0.481 176 G N 1.404 110.177 108.800 -0.045 0.000 2.143 176 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.248 176 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.248 176 G C 0.488 175.393 174.900 0.008 0.000 0.991 176 G CA 0.496 45.580 45.100 -0.027 0.000 0.689 176 G HN 0.441 nan 8.290 nan 0.000 0.522 177 E N -0.471 119.736 120.200 0.013 0.000 2.170 177 E HA 0.062 4.410 4.350 -0.004 0.000 0.191 177 E C 1.290 177.905 176.600 0.025 0.000 0.981 177 E CA 0.773 57.186 56.400 0.022 0.000 0.830 177 E CB 0.236 29.951 29.700 0.025 0.000 0.775 177 E HN 0.426 nan 8.360 nan 0.000 0.470 178 K N 1.537 121.949 120.400 0.021 0.000 2.449 178 K HA 0.265 4.583 4.320 -0.004 0.000 0.257 178 K C -1.437 175.186 176.600 0.039 0.000 0.989 178 K CA -0.305 55.999 56.287 0.029 0.000 0.916 178 K CB 1.310 33.825 32.500 0.024 0.000 1.136 178 K HN -0.179 nan 8.250 nan 0.000 0.439 179 V N 6.867 126.819 119.914 0.064 0.000 2.350 179 V HA 0.222 4.340 4.120 -0.004 0.000 0.276 179 V C 0.609 176.778 176.094 0.125 0.000 1.028 179 V CA -0.500 61.866 62.300 0.109 0.000 0.860 179 V CB 1.161 33.050 31.823 0.111 0.000 0.990 179 V HN 0.791 nan 8.190 nan 0.000 0.453 180 L N 3.878 125.207 121.223 0.177 0.000 2.857 180 L HA 0.652 4.990 4.340 -0.004 0.000 0.249 180 L C 0.683 177.672 176.870 0.198 0.000 1.172 180 L CA 0.262 55.203 54.840 0.168 0.000 0.980 180 L CB 0.270 42.427 42.059 0.162 0.000 1.299 180 L HN 0.747 nan 8.230 nan 0.000 0.535 181 A N -0.661 122.299 122.820 0.234 0.000 2.567 181 A HA 0.777 5.094 4.320 -0.004 0.000 0.289 181 A C 0.779 178.434 177.584 0.118 0.000 1.177 181 A CA 0.181 52.313 52.037 0.159 0.000 0.694 181 A CB 0.702 19.783 19.000 0.135 0.000 1.292 181 A HN -0.048 nan 8.150 nan 0.000 0.425 182 A N -0.304 122.542 122.820 0.043 0.000 1.940 182 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 182 A C 0.961 178.582 177.584 0.062 0.000 1.176 182 A CA 1.743 53.796 52.037 0.028 0.000 0.631 182 A CB -0.380 18.606 19.000 -0.022 0.000 0.814 182 A HN 0.601 nan 8.150 nan 0.000 0.446 183 K N -0.815 119.639 120.400 0.089 0.000 2.270 183 K HA 0.520 4.837 4.320 -0.004 0.000 0.255 183 K C -0.071 176.774 176.600 0.408 0.000 0.936 183 K CA -0.101 56.288 56.287 0.170 0.000 0.809 183 K CB 1.912 34.471 32.500 0.099 0.000 1.131 183 K HN 0.247 nan 8.250 nan 0.000 0.427 184 G N 0.461 109.456 108.800 0.324 0.000 2.434 184 G HA2 0.719 4.677 3.960 -0.004 0.000 0.330 184 G HA3 0.719 4.677 3.960 -0.004 0.000 0.330 184 G C -0.107 174.934 174.900 0.235 0.000 1.155 184 G CA -0.061 45.221 45.100 0.303 0.000 0.917 184 G HN 0.768 nan 8.290 nan 0.000 0.493 185 G N 0.094 108.884 108.800 -0.017 0.000 2.337 185 G HA2 0.309 4.267 3.960 -0.004 0.000 0.197 185 G HA3 0.309 4.267 3.960 -0.004 0.000 0.197 185 G C -0.506 174.068 174.900 -0.544 0.000 1.238 185 G CA -0.052 44.920 45.100 -0.214 0.000 1.119 185 G HN 1.700 nan 8.290 nan 0.000 0.514 186 H N -1.166 117.682 119.070 -0.369 0.000 2.941 186 H HA 0.709 5.262 4.556 -0.004 0.000 0.344 186 H C -0.211 175.159 175.328 0.069 0.000 1.235 186 H CA -1.025 54.787 56.048 -0.394 0.000 1.149 186 H CB 1.180 30.621 29.762 -0.535 0.000 1.885 186 H HN 0.636 nan 8.280 nan 0.000 0.558 187 I N 1.816 122.520 120.570 0.225 0.000 2.648 187 I HA 0.049 4.217 4.170 -0.004 0.000 0.284 187 I C -2.129 174.068 176.117 0.132 0.000 1.153 187 I CA -1.570 59.717 61.300 -0.023 0.000 1.426 187 I CB 0.411 38.133 38.000 -0.463 0.000 1.381 187 I HN 0.230 nan 8.210 nan 0.000 0.571 188 P HA -0.043 nan 4.420 nan 0.000 0.260 188 P C 0.760 178.137 177.300 0.128 0.000 1.172 188 P CA 0.943 64.119 63.100 0.128 0.000 0.760 188 P CB 0.408 32.182 31.700 0.125 0.000 0.773 189 G N 2.252 111.152 108.800 0.166 0.000 2.205 189 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.261 189 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.261 189 G C 0.495 175.476 174.900 0.136 0.000 0.980 189 G CA 0.010 45.187 45.100 0.129 0.000 0.632 189 G HN 0.844 nan 8.290 nan 0.000 0.533 190 A N -0.283 122.654 122.820 0.195 0.000 2.386 190 A HA 0.728 5.046 4.320 -0.004 0.000 0.248 190 A C 0.810 178.492 177.584 0.163 0.000 1.082 190 A CA 0.525 52.672 52.037 0.183 0.000 0.789 190 A CB 0.708 19.860 19.000 0.254 0.000 1.025 190 A HN 1.875 nan 8.150 nan 0.000 0.490 191 V N -0.122 119.823 119.914 0.051 0.000 2.881 191 V HA 0.726 4.844 4.120 -0.004 0.000 0.316 191 V C -0.332 175.580 176.094 -0.302 0.000 1.070 191 V CA -1.098 61.123 62.300 -0.132 0.000 0.976 191 V CB 1.798 33.540 31.823 -0.135 0.000 1.038 191 V HN 0.881 nan 8.190 nan 0.000 0.446 192 N N 1.370 119.683 118.700 -0.645 0.000 2.372 192 N HA 0.624 5.362 4.740 -0.004 0.000 0.291 192 N C -1.608 173.793 175.510 -0.181 0.000 1.024 192 N CA -0.567 52.133 53.050 -0.585 0.000 0.873 192 N CB 1.600 39.316 38.487 -1.285 0.000 1.206 192 N HN 0.824 nan 8.380 nan 0.000 0.486 193 F N 2.349 122.237 119.950 -0.105 0.000 3.090 193 F HA 0.251 4.775 4.527 -0.004 0.000 0.381 193 F C -0.189 175.756 175.800 0.241 0.000 1.231 193 F CA -0.757 57.247 58.000 0.007 0.000 1.177 193 F CB 0.742 39.647 39.000 -0.159 0.000 1.598 193 F HN 0.516 nan 8.300 nan 0.000 0.589 194 E N 5.043 125.157 120.200 -0.143 0.000 2.568 194 E HA -0.149 4.199 4.350 -0.004 0.000 0.262 194 E C 1.159 177.786 176.600 0.044 0.000 0.961 194 E CA 0.384 56.766 56.400 -0.029 0.000 0.945 194 E CB 0.399 30.036 29.700 -0.105 0.000 0.924 194 E HN 0.749 nan 8.360 nan 0.000 0.467 195 W N 5.175 126.413 121.300 -0.104 0.000 2.325 195 W HA -0.246 4.412 4.660 -0.003 0.000 0.299 195 W C 1.386 177.855 176.519 -0.083 0.000 1.215 195 W CA 1.942 59.232 57.345 -0.092 0.000 1.244 195 W CB -1.722 27.611 29.460 -0.211 0.000 1.140 195 W HN 0.612 nan 8.180 nan 0.000 0.523 196 T N -0.373 113.744 114.554 -0.727 0.000 2.833 196 T HA 0.079 4.426 4.350 -0.004 0.000 0.269 196 T C 2.108 176.577 174.700 -0.384 0.000 1.054 196 T CA 1.966 63.621 62.100 -0.742 0.000 1.135 196 T CB -0.877 67.654 68.868 -0.561 0.000 0.869 196 T HN 0.206 nan 8.240 nan 0.000 0.466 197 A N 1.074 123.684 122.820 -0.350 0.000 2.168 197 A HA 0.582 4.900 4.320 -0.004 0.000 0.215 197 A C 2.504 180.000 177.584 -0.148 0.000 1.152 197 A CA 1.044 52.855 52.037 -0.376 0.000 0.716 197 A CB -0.858 17.675 19.000 -0.779 0.000 0.794 197 A HN 0.721 nan 8.150 nan 0.000 0.465 198 A N -1.039 121.801 122.820 0.033 0.000 2.178 198 A HA 0.446 4.764 4.320 -0.004 0.000 0.211 198 A C 1.018 178.671 177.584 0.115 0.000 1.157 198 A CA 0.116 52.325 52.037 0.286 0.000 0.780 198 A CB -0.226 19.028 19.000 0.423 0.000 0.828 198 A HN 0.518 nan 8.150 nan 0.000 0.476 199 M N -0.151 119.438 119.600 -0.019 0.000 2.444 199 M HA 0.319 4.797 4.480 -0.004 0.000 0.319 199 M C -0.809 175.478 176.300 -0.021 0.000 1.183 199 M CA -0.519 54.763 55.300 -0.031 0.000 1.032 199 M CB 1.153 33.675 32.600 -0.130 0.000 1.569 199 M HN 0.047 nan 8.290 nan 0.000 0.468 200 D N 2.576 122.978 120.400 0.004 0.000 2.464 200 D HA 0.284 4.922 4.640 -0.004 0.000 0.243 200 D C -1.917 174.381 176.300 -0.002 0.000 1.104 200 D CA -2.050 51.952 54.000 0.005 0.000 0.883 200 D CB 1.347 42.163 40.800 0.027 0.000 1.050 200 D HN 0.205 nan 8.370 nan 0.000 0.524 201 P HA -0.148 nan 4.420 nan 0.000 0.221 201 P C 1.038 178.336 177.300 -0.003 0.000 1.145 201 P CA 0.709 63.798 63.100 -0.018 0.000 0.795 201 P CB 0.219 31.900 31.700 -0.033 0.000 0.775 202 S N -0.877 114.823 115.700 -0.001 0.000 2.562 202 S HA 0.052 4.520 4.470 -0.004 0.000 0.221 202 S C 1.406 176.012 174.600 0.009 0.000 0.975 202 S CA -0.081 58.121 58.200 0.003 0.000 0.918 202 S CB -0.537 62.663 63.200 0.002 0.000 0.772 202 S HN 0.129 nan 8.310 nan 0.000 0.531 203 R N 0.927 121.437 120.500 0.016 0.000 2.834 203 R HA 0.541 4.879 4.340 -0.004 0.000 0.362 203 R C 0.350 176.670 176.300 0.033 0.000 1.147 203 R CA 0.252 56.367 56.100 0.024 0.000 1.125 203 R CB 0.482 30.801 30.300 0.031 0.000 1.361 203 R HN 0.362 nan 8.270 nan 0.000 0.598 204 A N 1.085 123.923 122.820 0.030 0.000 2.745 204 A HA -0.213 4.104 4.320 -0.004 0.000 0.296 204 A C 0.777 178.397 177.584 0.060 0.000 1.500 204 A CA 0.999 53.062 52.037 0.043 0.000 0.766 204 A CB -1.834 17.194 19.000 0.046 0.000 1.030 204 A HN 0.765 nan 8.150 nan 0.000 0.489 205 L N -3.650 117.600 121.223 0.044 0.000 3.865 205 L HA -0.253 4.085 4.340 -0.004 0.000 0.408 205 L C 0.977 177.903 176.870 0.093 0.000 1.209 205 L CA 1.251 56.118 54.840 0.046 0.000 0.940 205 L CB -1.671 40.417 42.059 0.048 0.000 1.971 205 L HN 0.781 nan 8.230 nan 0.000 0.899 206 R N 0.114 120.670 120.500 0.094 0.000 2.649 206 R HA 0.498 4.836 4.340 -0.004 0.000 0.270 206 R C 0.575 176.957 176.300 0.135 0.000 1.105 206 R CA -0.749 55.430 56.100 0.132 0.000 1.193 206 R CB 0.746 31.107 30.300 0.101 0.000 1.120 206 R HN 0.112 nan 8.270 nan 0.000 0.561 207 I N 3.084 123.763 120.570 0.181 0.000 2.618 207 I HA -0.022 4.146 4.170 -0.004 0.000 0.284 207 I C 0.984 177.174 176.117 0.123 0.000 1.146 207 I CA 0.137 61.534 61.300 0.162 0.000 1.425 207 I CB 0.295 38.413 38.000 0.196 0.000 1.383 207 I HN 0.474 nan 8.210 nan 0.000 0.562 208 R N 3.600 124.166 120.500 0.109 0.000 2.538 208 R HA 0.011 4.349 4.340 -0.004 0.000 0.282 208 R C 0.957 177.307 176.300 0.083 0.000 1.009 208 R CA 0.279 56.432 56.100 0.088 0.000 1.063 208 R CB -0.137 30.220 30.300 0.094 0.000 0.945 208 R HN 0.809 nan 8.270 nan 0.000 0.414 209 T N -1.574 113.020 114.554 0.066 0.000 2.929 209 T HA -0.160 4.187 4.350 -0.004 0.000 0.271 209 T C 0.954 175.684 174.700 0.048 0.000 1.085 209 T CA 1.187 63.322 62.100 0.059 0.000 1.125 209 T CB -0.241 68.656 68.868 0.048 0.000 0.874 209 T HN 0.822 nan 8.240 nan 0.000 0.494 210 D N 0.302 120.729 120.400 0.044 0.000 2.358 210 D HA 0.097 4.734 4.640 -0.004 0.000 0.224 210 D C 1.599 177.909 176.300 0.017 0.000 1.123 210 D CA -0.451 53.566 54.000 0.028 0.000 0.833 210 D CB -0.344 40.471 40.800 0.026 0.000 0.946 210 D HN 0.386 nan 8.370 nan 0.000 0.505 211 I N 1.752 122.340 120.570 0.030 0.000 2.194 211 I HA -0.287 3.880 4.170 -0.004 0.000 0.246 211 I C 2.230 178.296 176.117 -0.084 0.000 1.093 211 I CA 1.520 62.817 61.300 -0.006 0.000 1.355 211 I CB -0.416 37.612 38.000 0.046 0.000 1.046 211 I HN 0.103 nan 8.210 nan 0.000 0.413 212 A N 0.256 123.060 122.820 -0.026 0.000 1.873 212 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 212 A C 2.485 180.027 177.584 -0.070 0.000 1.193 212 A CA 1.999 54.024 52.037 -0.020 0.000 0.629 212 A CB -1.852 17.164 19.000 0.026 0.000 0.826 212 A HN 0.525 nan 8.150 nan 0.000 0.447 213 G N -0.836 107.929 108.800 -0.058 0.000 2.442 213 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.219 213 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.219 213 G C 1.649 176.480 174.900 -0.115 0.000 1.141 213 G CA 0.875 45.934 45.100 -0.068 0.000 0.763 213 G HN 0.430 nan 8.290 nan 0.000 0.554 214 R N 0.162 120.571 120.500 -0.152 0.000 2.075 214 R HA 0.100 4.438 4.340 -0.004 0.000 0.232 214 R C 2.611 178.640 176.300 -0.452 0.000 1.126 214 R CA 0.540 56.504 56.100 -0.227 0.000 0.963 214 R CB -0.988 29.203 30.300 -0.182 0.000 0.858 214 R HN 0.404 nan 8.270 nan 0.000 0.435 215 L N 0.552 121.447 121.223 -0.547 0.000 2.093 215 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 215 L C 2.216 178.874 176.870 -0.354 0.000 1.085 215 L CA 1.261 55.713 54.840 -0.648 0.000 0.755 215 L CB -0.445 41.255 42.059 -0.600 0.000 0.904 215 L HN 0.176 nan 8.230 nan 0.000 0.435 216 E N 0.361 120.436 120.200 -0.208 0.000 2.110 216 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 216 E C 1.983 178.506 176.600 -0.128 0.000 0.988 216 E CA 1.133 57.456 56.400 -0.129 0.000 0.804 216 E CB -0.007 29.641 29.700 -0.087 0.000 0.745 216 E HN 0.491 nan 8.360 nan 0.000 0.458 217 E N 0.149 120.265 120.200 -0.140 0.000 2.265 217 E HA -0.142 4.206 4.350 -0.004 0.000 0.196 217 E C 1.367 177.898 176.600 -0.115 0.000 0.996 217 E CA 0.613 56.949 56.400 -0.106 0.000 0.832 217 E CB 0.067 29.714 29.700 -0.088 0.000 0.756 217 E HN 0.297 nan 8.360 nan 0.000 0.491 218 L N -0.657 120.462 121.223 -0.172 0.000 2.667 218 L HA 0.252 4.589 4.340 -0.004 0.000 0.232 218 L C 1.209 177.992 176.870 -0.146 0.000 1.138 218 L CA 0.125 54.863 54.840 -0.171 0.000 0.921 218 L CB 0.415 42.322 42.059 -0.253 0.000 1.180 218 L HN 0.231 nan 8.230 nan 0.000 0.487 219 G N 1.003 109.731 108.800 -0.121 0.000 2.162 219 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.260 219 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.260 219 G C 0.325 175.181 174.900 -0.074 0.000 0.976 219 G CA -0.167 44.885 45.100 -0.081 0.000 0.655 219 G HN 0.334 nan 8.290 nan 0.000 0.533 220 I N 3.096 123.587 120.570 -0.132 0.000 2.227 220 I HA 0.279 4.447 4.170 -0.004 0.000 0.297 220 I C 1.021 177.190 176.117 0.086 0.000 1.173 220 I CA 0.586 61.830 61.300 -0.093 0.000 1.356 220 I CB -0.135 37.641 38.000 -0.372 0.000 1.485 220 I HN 0.291 nan 8.210 nan 0.000 0.604 221 T N 1.905 116.522 114.554 0.105 0.000 2.912 221 T HA 0.392 4.740 4.350 -0.004 0.000 0.288 221 T C -1.594 173.017 174.700 -0.149 0.000 1.030 221 T CA -2.093 60.003 62.100 -0.006 0.000 1.020 221 T CB 2.076 70.897 68.868 -0.079 0.000 1.056 221 T HN 0.153 nan 8.240 nan 0.000 0.480 222 P HA -0.134 nan 4.420 nan 0.000 0.221 222 P C 0.873 178.025 177.300 -0.247 0.000 1.145 222 P CA 1.152 63.794 63.100 -0.764 0.000 0.795 222 P CB 0.032 31.192 31.700 -0.900 0.000 0.775 223 D N -0.832 119.468 120.400 -0.168 0.000 2.363 223 D HA -0.024 4.613 4.640 -0.004 0.000 0.226 223 D C 0.375 176.659 176.300 -0.026 0.000 1.020 223 D CA 0.374 54.326 54.000 -0.080 0.000 0.892 223 D CB 0.120 40.877 40.800 -0.071 0.000 0.900 223 D HN 0.236 nan 8.370 nan 0.000 0.531 224 K N 0.697 121.096 120.400 -0.001 0.000 2.267 224 K HA 0.233 4.551 4.320 -0.004 0.000 0.246 224 K C -0.340 176.316 176.600 0.094 0.000 0.954 224 K CA -0.794 55.520 56.287 0.045 0.000 0.824 224 K CB 2.506 35.035 32.500 0.050 0.000 1.167 224 K HN -0.049 nan 8.250 nan 0.000 0.431 225 E N 3.060 123.318 120.200 0.098 0.000 2.344 225 E HA 0.062 4.410 4.350 -0.004 0.000 0.270 225 E C -0.693 175.997 176.600 0.150 0.000 1.021 225 E CA -0.381 56.098 56.400 0.131 0.000 0.887 225 E CB 0.538 30.322 29.700 0.140 0.000 0.997 225 E HN 0.281 nan 8.360 nan 0.000 0.429 226 I N 5.577 126.253 120.570 0.177 0.000 2.339 226 I HA 0.213 4.381 4.170 -0.004 0.000 0.290 226 I C -0.390 175.833 176.117 0.176 0.000 0.994 226 I CA -0.778 60.632 61.300 0.183 0.000 1.191 226 I CB 1.160 39.277 38.000 0.195 0.000 1.343 226 I HN 0.319 nan 8.210 nan 0.000 0.458 227 V N 5.586 125.607 119.914 0.178 0.000 2.384 227 V HA 0.453 4.571 4.120 -0.004 0.000 0.287 227 V C 0.283 176.486 176.094 0.182 0.000 1.020 227 V CA -0.361 62.045 62.300 0.177 0.000 0.850 227 V CB 1.897 33.815 31.823 0.158 0.000 0.987 227 V HN 0.850 nan 8.190 nan 0.000 0.436 228 T N 3.939 118.569 114.554 0.126 0.000 2.912 228 T HA 0.811 5.159 4.350 -0.004 0.000 0.288 228 T C -0.886 173.816 174.700 0.004 0.000 1.030 228 T CA -0.331 61.778 62.100 0.014 0.000 1.020 228 T CB 1.154 69.903 68.868 -0.199 0.000 1.056 228 T HN 1.135 nan 8.240 nan 0.000 0.480 229 H N -0.166 118.849 119.070 -0.092 0.000 2.967 229 H HA 0.699 5.252 4.556 -0.004 0.000 0.318 229 H C -0.313 174.955 175.328 -0.100 0.000 1.375 229 H CA -0.522 55.464 56.048 -0.103 0.000 1.132 229 H CB 0.317 30.117 29.762 0.063 0.000 1.848 229 H HN 0.901 nan 8.280 nan 0.000 0.524 230 C N -0.185 119.137 119.300 0.037 0.000 4.318 230 C HA 0.516 4.974 4.460 -0.004 0.000 0.283 230 C C 1.386 176.487 174.990 0.185 0.000 4.596 230 C CA 0.342 59.336 59.018 -0.040 0.000 1.683 230 C CB 0.793 28.385 27.740 -0.246 0.000 5.427 230 C HN 0.980 nan 8.230 nan 0.000 0.521 231 Q N 1.376 121.213 119.800 0.061 0.000 2.165 231 Q HA 0.121 4.459 4.340 -0.004 0.000 0.197 231 Q C 1.453 177.504 176.000 0.085 0.000 0.952 231 Q CA 2.805 58.697 55.803 0.148 0.000 0.848 231 Q CB -0.172 28.620 28.738 0.090 0.000 0.931 231 Q HN 1.021 nan 8.270 nan 0.000 0.470 232 T N -3.703 110.853 114.554 0.003 0.000 3.460 232 T HA 0.187 4.535 4.350 -0.004 0.000 0.304 232 T C -0.263 174.422 174.700 -0.024 0.000 0.991 232 T CA 0.103 62.196 62.100 -0.011 0.000 0.975 232 T CB -0.617 68.259 68.868 0.012 0.000 1.196 232 T HN 0.557 nan 8.240 nan 0.000 0.490 233 H N -0.114 118.822 119.070 -0.224 0.000 2.820 233 H HA -0.299 4.254 4.556 -0.004 0.000 0.295 233 H C 0.558 175.681 175.328 -0.341 0.000 1.187 233 H CA 1.129 56.972 56.048 -0.343 0.000 1.144 233 H CB -1.058 28.424 29.762 -0.468 0.000 1.354 233 H HN 0.879 nan 8.280 nan 0.000 0.395 234 H N 0.108 118.882 119.070 -0.494 0.000 2.334 234 H HA 0.125 4.679 4.556 -0.004 0.000 0.315 234 H C 2.190 176.978 175.328 -0.899 0.000 1.056 234 H CA 0.328 55.887 56.048 -0.815 0.000 1.418 234 H CB 0.352 29.535 29.762 -0.966 0.000 1.464 234 H HN 0.386 nan 8.280 nan 0.000 0.587 235 R N 0.788 120.530 120.500 -1.264 0.000 2.096 235 R HA -0.086 4.251 4.340 -0.004 0.000 0.235 235 R C 2.417 178.281 176.300 -0.726 0.000 1.127 235 R CA 1.493 56.676 56.100 -1.528 0.000 0.968 235 R CB -0.127 29.135 30.300 -1.730 0.000 0.861 235 R HN 0.375 nan 8.270 nan 0.000 0.440 236 S N -0.305 115.084 115.700 -0.519 0.000 2.603 236 S HA -0.007 4.460 4.470 -0.004 0.000 0.229 236 S C 1.849 176.281 174.600 -0.280 0.000 0.972 236 S CA 0.597 58.577 58.200 -0.366 0.000 0.935 236 S CB 0.104 63.168 63.200 -0.226 0.000 0.769 236 S HN 0.432 nan 8.310 nan 0.000 0.536 237 G N 1.980 110.562 108.800 -0.364 0.000 2.394 237 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.215 237 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.215 237 G C 1.247 176.063 174.900 -0.140 0.000 1.165 237 G CA 0.803 45.728 45.100 -0.291 0.000 0.784 237 G HN 0.495 nan 8.290 nan 0.000 0.535 238 L N 1.735 122.860 121.223 -0.163 0.000 2.027 238 L HA -0.019 4.319 4.340 -0.004 0.000 0.206 238 L C 3.102 179.871 176.870 -0.167 0.000 1.074 238 L CA 2.864 57.642 54.840 -0.103 0.000 0.745 238 L CB -1.104 40.992 42.059 0.061 0.000 0.898 238 L HN 0.341 nan 8.230 nan 0.000 0.433 239 T N -3.155 111.183 114.554 -0.359 0.000 2.788 239 T HA -0.292 4.056 4.350 -0.004 0.000 0.268 239 T C 1.939 176.322 174.700 -0.529 0.000 1.044 239 T CA 1.585 63.183 62.100 -0.837 0.000 1.139 239 T CB -1.177 66.615 68.868 -1.792 0.000 0.867 239 T HN 0.499 nan 8.240 nan 0.000 0.454 240 Y N 1.743 121.805 120.300 -0.397 0.000 2.145 240 Y HA 0.003 4.551 4.550 -0.004 0.000 0.286 240 Y C 2.310 178.155 175.900 -0.092 0.000 1.145 240 Y CA 1.299 59.287 58.100 -0.188 0.000 1.148 240 Y CB -0.444 37.956 38.460 -0.100 0.000 0.981 240 Y HN 0.217 nan 8.280 nan 0.000 0.507 241 L N -0.184 121.093 121.223 0.091 0.000 2.012 241 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 241 L C 2.295 179.153 176.870 -0.020 0.000 1.073 241 L CA 1.849 56.713 54.840 0.040 0.000 0.748 241 L CB -0.485 41.547 42.059 -0.044 0.000 0.891 241 L HN 0.392 nan 8.230 nan 0.000 0.431 242 I N 0.010 120.559 120.570 -0.036 0.000 2.163 242 I HA -0.316 3.852 4.170 -0.004 0.000 0.243 242 I C 2.813 178.915 176.117 -0.025 0.000 1.085 242 I CA 1.237 62.554 61.300 0.028 0.000 1.347 242 I CB -0.533 37.542 38.000 0.126 0.000 1.044 242 I HN 0.357 nan 8.210 nan 0.000 0.408 243 A N 0.918 123.663 122.820 -0.124 0.000 1.883 243 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 243 A C 2.319 179.826 177.584 -0.128 0.000 1.186 243 A CA 1.755 53.583 52.037 -0.348 0.000 0.624 243 A CB -0.494 18.296 19.000 -0.350 0.000 0.822 243 A HN 0.343 nan 8.150 nan 0.000 0.444 244 K N -0.349 119.977 120.400 -0.124 0.000 2.057 244 K HA -0.073 4.244 4.320 -0.004 0.000 0.207 244 K C 2.311 178.959 176.600 0.080 0.000 1.049 244 K CA 1.127 57.400 56.287 -0.023 0.000 0.931 244 K CB -0.385 32.084 32.500 -0.051 0.000 0.714 244 K HN 0.440 nan 8.250 nan 0.000 0.440 245 A N 1.595 124.471 122.820 0.092 0.000 1.940 245 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 245 A C 1.993 179.664 177.584 0.145 0.000 1.176 245 A CA 1.266 53.386 52.037 0.139 0.000 0.631 245 A CB -0.570 18.525 19.000 0.158 0.000 0.814 245 A HN 0.193 nan 8.150 nan 0.000 0.446 246 L N -1.151 120.171 121.223 0.165 0.000 2.599 246 L HA 0.157 4.495 4.340 -0.004 0.000 0.230 246 L C 1.601 178.621 176.870 0.249 0.000 1.141 246 L CA 0.491 55.468 54.840 0.230 0.000 0.877 246 L CB -0.315 41.944 42.059 0.334 0.000 1.009 246 L HN 0.608 nan 8.230 nan 0.000 0.447 247 G N -1.366 107.560 108.800 0.211 0.000 2.136 247 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.242 247 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.242 247 G C -0.064 174.932 174.900 0.159 0.000 0.989 247 G CA -0.513 44.673 45.100 0.143 0.000 0.682 247 G HN 0.196 nan 8.290 nan 0.000 0.522 248 Y N 0.838 121.141 120.300 0.006 0.000 2.650 248 Y HA 0.242 4.790 4.550 -0.004 0.000 0.331 248 Y C 0.108 176.008 175.900 -0.002 0.000 1.165 248 Y CA -0.929 57.173 58.100 0.003 0.000 1.473 248 Y CB 0.726 39.191 38.460 0.008 0.000 1.224 248 Y HN 0.101 nan 8.280 nan 0.000 0.533 249 P HA -0.096 nan 4.420 nan 0.000 0.219 249 P C -0.296 177.048 177.300 0.073 0.000 1.150 249 P CA 1.130 64.266 63.100 0.059 0.000 0.814 249 P CB 0.579 32.291 31.700 0.020 0.000 0.787 250 R N 0.241 120.802 120.500 0.102 0.000 2.358 250 R HA 0.540 4.878 4.340 -0.004 0.000 0.309 250 R C -1.171 175.205 176.300 0.126 0.000 1.026 250 R CA -0.464 55.699 56.100 0.104 0.000 0.909 250 R CB 2.066 32.427 30.300 0.101 0.000 1.153 250 R HN -0.113 nan 8.270 nan 0.000 0.515 251 V N 3.108 123.077 119.914 0.091 0.000 2.638 251 V HA 0.464 4.581 4.120 -0.004 0.000 0.306 251 V C -0.438 175.744 176.094 0.147 0.000 1.052 251 V CA -0.917 61.418 62.300 0.057 0.000 0.885 251 V CB 2.387 34.127 31.823 -0.140 0.000 0.999 251 V HN 0.627 nan 8.190 nan 0.000 0.424 252 K N 1.966 122.496 120.400 0.218 0.000 2.469 252 K HA 0.709 5.027 4.320 -0.004 0.000 0.254 252 K C -0.216 176.549 176.600 0.277 0.000 0.939 252 K CA -0.690 55.779 56.287 0.303 0.000 0.812 252 K CB 2.707 35.329 32.500 0.204 0.000 1.301 252 K HN 0.893 nan 8.250 nan 0.000 0.433 253 G N 1.404 110.296 108.800 0.154 0.000 2.335 253 G HA2 0.177 4.134 3.960 -0.004 0.000 0.314 253 G HA3 0.177 4.134 3.960 -0.004 0.000 0.314 253 G C -1.259 173.428 174.900 -0.354 0.000 1.129 253 G CA -0.157 44.733 45.100 -0.349 0.000 0.912 253 G HN 0.545 nan 8.290 nan 0.000 0.443 254 Y N 4.134 124.204 120.300 -0.384 0.000 2.632 254 Y HA 0.415 4.962 4.550 -0.005 0.000 0.336 254 Y C 1.276 176.929 175.900 -0.413 0.000 1.237 254 Y CA -1.470 56.490 58.100 -0.233 0.000 1.595 254 Y CB 0.353 38.764 38.460 -0.082 0.000 1.508 254 Y HN 0.581 nan 8.280 nan 0.000 0.480 255 A N 4.124 126.586 122.820 -0.596 0.000 1.948 255 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 255 A C 2.420 179.712 177.584 -0.487 0.000 1.177 255 A CA 1.902 53.585 52.037 -0.590 0.000 0.636 255 A CB -1.286 17.625 19.000 -0.149 0.000 0.815 255 A HN 0.883 nan 8.150 nan 0.000 0.449 256 G N -1.090 107.330 108.800 -0.634 0.000 2.440 256 G HA2 0.051 4.009 3.960 -0.004 0.000 0.218 256 G HA3 0.051 4.009 3.960 -0.004 0.000 0.218 256 G C 0.884 175.349 174.900 -0.724 0.000 1.154 256 G CA 1.271 46.025 45.100 -0.576 0.000 0.767 256 G HN 0.882 nan 8.290 nan 0.000 0.552 257 S N -2.581 112.247 115.700 -1.453 0.000 3.381 257 S HA -0.216 4.251 4.470 -0.004 0.000 0.636 257 S C 0.812 175.350 174.600 -0.102 0.000 2.614 257 S CA 0.543 58.370 58.200 -0.622 0.000 2.810 257 S CB -1.344 61.745 63.200 -0.185 0.000 0.331 257 S HN 0.509 nan 8.310 nan 0.000 1.788 258 W N 1.667 122.952 121.300 -0.026 0.000 2.392 258 W HA -0.093 4.566 4.660 -0.002 0.000 0.279 258 W C 2.110 178.692 176.519 0.106 0.000 1.225 258 W CA 1.477 58.887 57.345 0.109 0.000 1.233 258 W CB -1.004 28.545 29.460 0.149 0.000 1.122 258 W HN 0.897 nan 8.180 nan 0.000 0.561 259 G N 0.294 109.164 108.800 0.117 0.000 2.475 259 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.220 259 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.220 259 G C 1.348 176.223 174.900 -0.041 0.000 1.125 259 G CA 1.356 46.477 45.100 0.034 0.000 0.755 259 G HN 0.458 nan 8.290 nan 0.000 0.565 260 E N -1.221 118.951 120.200 -0.046 0.000 2.057 260 E HA -0.040 4.307 4.350 -0.004 0.000 0.191 260 E C 2.068 178.643 176.600 -0.043 0.000 0.959 260 E CA -0.171 56.220 56.400 -0.015 0.000 0.828 260 E CB -0.426 29.290 29.700 0.027 0.000 0.800 260 E HN 0.377 nan 8.360 nan 0.000 0.460 261 W N 1.714 122.888 121.300 -0.209 0.000 2.318 261 W HA -0.137 4.521 4.660 -0.003 0.000 0.313 261 W C 1.896 177.954 176.519 -0.768 0.000 1.221 261 W CA 2.290 59.408 57.345 -0.379 0.000 1.266 261 W CB -0.627 28.648 29.460 -0.308 0.000 1.150 261 W HN 0.289 nan 8.180 nan 0.000 0.496 262 G N -0.281 107.855 108.800 -1.107 0.000 2.559 262 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 262 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 262 G C 1.219 175.872 174.900 -0.413 0.000 1.126 262 G CA 0.723 45.154 45.100 -1.114 0.000 0.778 262 G HN 0.242 nan 8.290 nan 0.000 0.543 263 N N -0.973 117.547 118.700 -0.300 0.000 2.227 263 N HA 0.035 4.772 4.740 -0.004 0.000 0.196 263 N C -0.155 175.261 175.510 -0.157 0.000 1.142 263 N CA -0.240 52.709 53.050 -0.167 0.000 0.887 263 N CB 0.305 38.727 38.487 -0.108 0.000 1.022 263 N HN 0.288 nan 8.380 nan 0.000 0.500 264 H N 2.096 121.003 119.070 -0.272 0.000 2.652 264 H HA 0.127 4.680 4.556 -0.006 0.000 0.349 264 H C -1.556 173.613 175.328 -0.264 0.000 1.099 264 H CA -1.063 54.829 56.048 -0.259 0.000 1.417 264 H CB 2.057 31.630 29.762 -0.314 0.000 1.457 264 H HN -0.106 nan 8.280 nan 0.000 0.568 265 P HA -0.110 nan 4.420 nan 0.000 0.217 265 P C 0.572 177.816 177.300 -0.095 0.000 1.150 265 P CA 1.097 64.061 63.100 -0.226 0.000 0.832 265 P CB 0.447 31.977 31.700 -0.283 0.000 0.787 266 D N -1.663 118.792 120.400 0.091 0.000 2.323 266 D HA -0.030 4.607 4.640 -0.004 0.000 0.209 266 D C 0.507 176.666 176.300 -0.234 0.000 0.973 266 D CA 0.829 54.811 54.000 -0.030 0.000 0.874 266 D CB -0.759 40.038 40.800 -0.005 0.000 0.930 266 D HN 0.248 nan 8.370 nan 0.000 0.521 267 T N 0.839 115.144 114.554 -0.414 0.000 2.761 267 T HA 0.354 4.702 4.350 -0.004 0.000 0.296 267 T C -2.460 172.022 174.700 -0.363 0.000 0.934 267 T CA -1.638 59.987 62.100 -0.792 0.000 1.091 267 T CB 1.687 69.491 68.868 -1.773 0.000 0.896 267 T HN -0.103 nan 8.240 nan 0.000 0.515 268 P HA 0.372 nan 4.420 nan 0.000 0.279 268 P C -0.289 177.198 177.300 0.312 0.000 1.239 268 P CA -0.546 62.610 63.100 0.093 0.000 0.789 268 P CB 1.329 33.091 31.700 0.103 0.000 0.933 269 V N -0.306 119.742 119.914 0.224 0.000 2.919 269 V HA 0.706 4.824 4.120 -0.004 0.000 0.316 269 V C -0.498 175.641 176.094 0.073 0.000 1.077 269 V CA -1.006 61.465 62.300 0.285 0.000 0.977 269 V CB 2.089 34.115 31.823 0.338 0.000 1.039 269 V HN 0.645 nan 8.190 nan 0.000 0.441 270 E N 2.187 122.315 120.200 -0.120 0.000 2.272 270 E HA 0.619 4.966 4.350 -0.004 0.000 0.269 270 E C -1.471 174.703 176.600 -0.711 0.000 0.877 270 E CA -0.805 55.394 56.400 -0.335 0.000 0.755 270 E CB 2.350 31.882 29.700 -0.280 0.000 1.192 270 E HN 0.838 nan 8.360 nan 0.000 0.422 271 L N 0.000 121.011 121.223 -0.354 0.000 2.949 271 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 271 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 271 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502