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 3mk4_1_A DATA FIRST_RESID 40 DATA SEQUENCE GQEREAAEYI AQARRQYHFE SNQRTCNMTV LSMLPTLREA LMQQLNSESL DATA SEQUENCE TALLKNRPSN KLEIWEDLKI ISFTRSTVAV YSTCMLVVLL RVQLNIIGGY DATA SEQUENCE IYLDNAXXXX XXTTILAPPD VQQQYLSSIQ HLLGDGLTEL ITVIKQAVQK DATA SEQUENCE VLGSVSLKHS LSLLDLEQKL KEIRNLVEQH XXXXXXXXXX XXXLLSHYMM DATA SEQUENCE PDEETXXXXX XXXLSPRDIT TIKLLNETRD MLESPDFSTV LNTCLNRGFS DATA SEQUENCE RLLDNMAEFF RXXXXXXXXX XXXXXXXXVS LPLAKIIPIV NGQIHSVCSE DATA SEQUENCE TPSHFVQDLL TMEQVKDFAA NVYEAFSTP 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 40 G C 0.000 174.900 174.900 0.000 0.000 0.946 40 G CA 0.000 45.101 45.100 0.001 0.000 0.502 41 Q N -0.259 119.538 119.800 -0.005 0.000 2.291 41 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 41 Q C 2.275 178.272 176.000 -0.005 0.000 0.970 41 Q CA 1.522 57.318 55.803 -0.011 0.000 0.876 41 Q CB -0.073 28.654 28.738 -0.020 0.000 0.935 41 Q HN 0.665 nan 8.270 nan 0.000 0.455 42 E N 0.085 120.286 120.200 0.001 0.000 2.047 42 E HA -0.130 4.220 4.350 0.000 0.000 0.191 42 E C 1.952 178.563 176.600 0.019 0.000 0.987 42 E CA 1.006 57.412 56.400 0.009 0.000 0.799 42 E CB -0.155 29.550 29.700 0.008 0.000 0.752 42 E HN 0.193 nan 8.360 nan 0.000 0.449 43 R N 0.569 121.080 120.500 0.018 0.000 2.091 43 R HA -0.212 4.128 4.340 0.000 0.000 0.238 43 R C 2.478 178.800 176.300 0.037 0.000 1.136 43 R CA 2.037 58.152 56.100 0.025 0.000 0.959 43 R CB -0.212 30.099 30.300 0.018 0.000 0.856 43 R HN 0.281 nan 8.270 nan 0.000 0.437 44 E N 0.300 120.519 120.200 0.030 0.000 2.077 44 E HA -0.131 4.219 4.350 0.000 0.000 0.193 44 E C 1.855 178.498 176.600 0.071 0.000 0.989 44 E CA 1.348 57.774 56.400 0.042 0.000 0.800 44 E CB -0.762 28.947 29.700 0.015 0.000 0.746 44 E HN 0.664 nan 8.360 nan 0.000 0.452 45 A N 0.874 123.719 122.820 0.042 0.000 1.902 45 A HA 0.257 4.577 4.320 0.000 0.000 0.217 45 A C 2.847 180.513 177.584 0.137 0.000 1.181 45 A CA 2.453 54.530 52.037 0.067 0.000 0.623 45 A CB -0.762 18.251 19.000 0.022 0.000 0.818 45 A HN 1.005 nan 8.150 nan 0.000 0.443 46 A N -0.064 122.810 122.820 0.091 0.000 1.883 46 A HA -0.212 4.108 4.320 0.000 0.000 0.217 46 A C 1.910 179.552 177.584 0.098 0.000 1.186 46 A CA 1.823 53.910 52.037 0.084 0.000 0.624 46 A CB -0.619 18.414 19.000 0.054 0.000 0.822 46 A HN 0.622 nan 8.150 nan 0.000 0.444 47 E N -1.955 118.303 120.200 0.096 0.000 2.150 47 E HA -0.178 4.173 4.350 0.000 0.000 0.193 47 E C 1.785 178.455 176.600 0.117 0.000 0.985 47 E CA 1.275 57.727 56.400 0.087 0.000 0.814 47 E CB -0.269 29.473 29.700 0.070 0.000 0.752 47 E HN 0.811 nan 8.360 nan 0.000 0.466 48 Y N 0.968 121.284 120.300 0.028 0.000 2.200 48 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 48 Y C 1.903 177.830 175.900 0.044 0.000 1.137 48 Y CA 1.191 59.311 58.100 0.032 0.000 1.163 48 Y CB 0.083 38.558 38.460 0.026 0.000 0.988 48 Y HN -0.032 nan 8.280 nan 0.000 0.518 49 I N 0.509 121.163 120.570 0.140 0.000 2.252 49 I HA -0.243 3.928 4.170 0.000 0.000 0.245 49 I C 2.640 178.776 176.117 0.031 0.000 1.102 49 I CA 1.434 62.769 61.300 0.059 0.000 1.385 49 I CB -1.915 36.158 38.000 0.122 0.000 1.064 49 I HN 0.385 nan 8.210 nan 0.000 0.414 50 A N 0.265 123.119 122.820 0.056 0.000 1.877 50 A HA -0.228 4.093 4.320 0.000 0.000 0.216 50 A C 2.382 179.999 177.584 0.056 0.000 1.186 50 A CA 1.847 53.931 52.037 0.079 0.000 0.620 50 A CB -0.855 18.184 19.000 0.066 0.000 0.822 50 A HN 0.432 nan 8.150 nan 0.000 0.443 51 Q N -1.136 118.660 119.800 -0.006 0.000 2.050 51 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 51 Q C 2.685 178.659 176.000 -0.044 0.000 0.980 51 Q CA 1.582 57.364 55.803 -0.035 0.000 0.840 51 Q CB -1.146 27.556 28.738 -0.061 0.000 0.898 51 Q HN 0.914 nan 8.270 nan 0.000 0.424 52 A N 0.782 123.515 122.820 -0.144 0.000 1.917 52 A HA -0.268 4.052 4.320 0.000 0.000 0.219 52 A C 2.147 179.758 177.584 0.044 0.000 1.182 52 A CA 2.015 53.971 52.037 -0.135 0.000 0.633 52 A CB -0.626 18.192 19.000 -0.304 0.000 0.819 52 A HN 0.449 nan 8.150 nan 0.000 0.448 53 R N -0.876 119.693 120.500 0.115 0.000 2.066 53 R HA -0.063 4.277 4.340 0.000 0.000 0.232 53 R C 2.481 179.072 176.300 0.486 0.000 1.131 53 R CA 1.307 57.583 56.100 0.294 0.000 0.955 53 R CB -0.258 30.234 30.300 0.320 0.000 0.851 53 R HN 0.498 nan 8.270 nan 0.000 0.432 54 R N -0.111 120.592 120.500 0.338 0.000 2.105 54 R HA -0.202 4.138 4.340 0.000 0.000 0.239 54 R C 2.319 178.773 176.300 0.256 0.000 1.135 54 R CA 1.849 58.094 56.100 0.241 0.000 0.967 54 R CB -0.146 30.172 30.300 0.030 0.000 0.861 54 R HN 0.196 nan 8.270 nan 0.000 0.442 55 Q N -0.401 119.505 119.800 0.175 0.000 2.137 55 Q HA -0.158 4.183 4.340 0.000 0.000 0.198 55 Q C 1.633 177.722 176.000 0.149 0.000 0.960 55 Q CA 1.418 57.312 55.803 0.153 0.000 0.847 55 Q CB -0.334 28.455 28.738 0.084 0.000 0.915 55 Q HN 0.415 nan 8.270 nan 0.000 0.448 56 Y N -0.292 120.022 120.300 0.024 0.000 2.181 56 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 56 Y C 1.737 177.557 175.900 -0.133 0.000 1.146 56 Y CA 2.370 60.419 58.100 -0.086 0.000 1.164 56 Y CB -0.176 38.186 38.460 -0.164 0.000 0.982 56 Y HN 0.352 nan 8.280 nan 0.000 0.515 57 H N -1.879 117.318 119.070 0.212 0.000 2.363 57 H HA -0.091 4.466 4.556 0.000 0.000 0.301 57 H C 1.817 177.026 175.328 -0.197 0.000 1.074 57 H CA 1.674 57.799 56.048 0.129 0.000 1.354 57 H CB -0.477 29.597 29.762 0.519 0.000 1.397 57 H HN 0.424 nan 8.280 nan 0.000 0.516 58 F N 2.038 121.707 119.950 -0.469 0.000 2.069 58 F HA -0.213 4.314 4.527 0.000 0.000 0.298 58 F C 2.016 177.586 175.800 -0.384 0.000 1.113 58 F CA 1.707 59.262 58.000 -0.741 0.000 1.214 58 F CB -0.268 38.335 39.000 -0.661 0.000 0.978 58 F HN 0.121 nan 8.300 nan 0.000 0.474 59 E N -0.552 119.336 120.200 -0.519 0.000 2.077 59 E HA -0.235 4.115 4.350 0.000 0.000 0.193 59 E C 2.424 178.729 176.600 -0.492 0.000 0.989 59 E CA 1.400 57.467 56.400 -0.555 0.000 0.800 59 E CB -0.495 29.015 29.700 -0.316 0.000 0.746 59 E HN 0.406 nan 8.360 nan 0.000 0.452 60 S N 0.712 116.118 115.700 -0.489 0.000 2.370 60 S HA -0.215 4.255 4.470 0.000 0.000 0.226 60 S C 1.837 176.275 174.600 -0.270 0.000 1.033 60 S CA 1.501 59.464 58.200 -0.396 0.000 1.011 60 S CB -0.318 62.619 63.200 -0.440 0.000 0.852 60 S HN 0.286 nan 8.310 nan 0.000 0.457 61 N N -0.524 118.010 118.700 -0.277 0.000 2.270 61 N HA -0.082 4.658 4.740 0.000 0.000 0.181 61 N C 1.757 177.115 175.510 -0.254 0.000 1.016 61 N CA 0.764 53.697 53.050 -0.196 0.000 0.870 61 N CB -0.071 38.335 38.487 -0.135 0.000 0.979 61 N HN 0.460 nan 8.380 nan 0.000 0.431 62 Q N 0.752 120.287 119.800 -0.441 0.000 2.119 62 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 62 Q C 1.955 177.812 176.000 -0.237 0.000 0.972 62 Q CA 0.938 56.512 55.803 -0.382 0.000 0.847 62 Q CB -0.202 28.204 28.738 -0.554 0.000 0.903 62 Q HN 0.430 nan 8.270 nan 0.000 0.433 63 R N -0.104 120.256 120.500 -0.232 0.000 2.073 63 R HA -0.076 4.264 4.340 0.000 0.000 0.234 63 R C 2.429 178.661 176.300 -0.113 0.000 1.134 63 R CA 1.695 57.700 56.100 -0.159 0.000 0.952 63 R CB -0.435 29.770 30.300 -0.158 0.000 0.850 63 R HN 0.244 nan 8.270 nan 0.000 0.433 64 T N 0.593 115.084 114.554 -0.105 0.000 2.635 64 T HA -0.283 4.068 4.350 0.000 0.000 0.267 64 T C 2.052 176.720 174.700 -0.053 0.000 1.040 64 T CA 1.570 63.632 62.100 -0.064 0.000 1.156 64 T CB -0.700 68.141 68.868 -0.044 0.000 0.863 64 T HN 0.411 nan 8.240 nan 0.000 0.430 65 C N 2.207 121.470 119.300 -0.063 0.000 2.413 65 C HA -0.135 4.325 4.460 0.000 0.000 0.276 65 C C 2.658 177.620 174.990 -0.046 0.000 1.248 65 C CA 1.000 59.992 59.018 -0.044 0.000 1.742 65 C CB -1.610 26.103 27.740 -0.046 0.000 2.017 65 C HN 0.476 nan 8.230 nan 0.000 0.481 66 N N 0.480 119.140 118.700 -0.068 0.000 2.069 66 N HA -0.129 4.611 4.740 0.000 0.000 0.191 66 N C 1.760 177.240 175.510 -0.049 0.000 1.031 66 N CA 1.789 54.802 53.050 -0.062 0.000 0.852 66 N CB -0.604 37.838 38.487 -0.075 0.000 1.018 66 N HN 0.562 nan 8.380 nan 0.000 0.423 67 M N 0.239 119.810 119.600 -0.048 0.000 2.080 67 M HA -0.154 4.326 4.480 0.000 0.000 0.260 67 M C 1.879 178.161 176.300 -0.029 0.000 1.068 67 M CA 1.523 56.801 55.300 -0.037 0.000 1.109 67 M CB -0.453 32.126 32.600 -0.035 0.000 1.342 67 M HN 0.134 nan 8.290 nan 0.000 0.405 68 T N 0.187 114.726 114.554 -0.026 0.000 2.708 68 T HA -0.125 4.225 4.350 0.000 0.000 0.266 68 T C 1.812 176.501 174.700 -0.018 0.000 1.037 68 T CA 1.471 63.560 62.100 -0.018 0.000 1.146 68 T CB -0.431 68.430 68.868 -0.012 0.000 0.865 68 T HN 0.140 nan 8.240 nan 0.000 0.435 69 V N 1.704 121.606 119.914 -0.020 0.000 2.252 69 V HA -0.184 3.936 4.120 0.000 0.000 0.249 69 V C 2.492 178.572 176.094 -0.024 0.000 1.056 69 V CA 1.732 64.019 62.300 -0.021 0.000 1.022 69 V CB -0.702 31.104 31.823 -0.028 0.000 0.641 69 V HN 0.454 nan 8.190 nan 0.000 0.445 70 L N 0.601 121.807 121.223 -0.029 0.000 2.156 70 L HA -0.108 4.233 4.340 0.000 0.000 0.208 70 L C 2.679 179.534 176.870 -0.024 0.000 1.095 70 L CA 1.612 56.434 54.840 -0.029 0.000 0.770 70 L CB -0.717 41.323 42.059 -0.032 0.000 0.914 70 L HN 0.561 nan 8.230 nan 0.000 0.439 71 S N -0.386 115.301 115.700 -0.021 0.000 2.406 71 S HA -0.153 4.318 4.470 0.000 0.000 0.228 71 S C 1.936 176.527 174.600 -0.016 0.000 1.020 71 S CA 0.855 59.044 58.200 -0.018 0.000 0.965 71 S CB -0.264 62.926 63.200 -0.016 0.000 0.798 71 S HN 0.350 nan 8.310 nan 0.000 0.488 72 M N 0.617 120.207 119.600 -0.015 0.000 2.419 72 M HA 0.236 4.717 4.480 0.000 0.000 0.264 72 M C 1.973 178.266 176.300 -0.012 0.000 1.082 72 M CA 0.534 55.826 55.300 -0.013 0.000 1.119 72 M CB -0.344 32.250 32.600 -0.010 0.000 1.398 72 M HN 0.313 nan 8.290 nan 0.000 0.453 73 L N 0.393 121.607 121.223 -0.014 0.000 2.013 73 L HA -0.205 4.136 4.340 0.000 0.000 0.212 73 L C -0.579 176.283 176.870 -0.013 0.000 1.073 73 L CA 1.869 56.702 54.840 -0.013 0.000 0.753 73 L CB -1.778 40.270 42.059 -0.017 0.000 0.890 73 L HN 0.161 nan 8.230 nan 0.000 0.432 74 P HA -0.126 nan 4.420 nan 0.000 0.219 74 P C 1.504 178.798 177.300 -0.011 0.000 1.146 74 P CA 1.354 64.448 63.100 -0.011 0.000 0.808 74 P CB -0.056 31.637 31.700 -0.011 0.000 0.779 75 T N -0.314 114.233 114.554 -0.012 0.000 2.812 75 T HA -0.088 4.262 4.350 0.000 0.000 0.264 75 T C 1.638 176.329 174.700 -0.015 0.000 1.042 75 T CA 0.750 62.842 62.100 -0.013 0.000 1.140 75 T CB -0.802 68.058 68.868 -0.013 0.000 0.870 75 T HN 0.009 nan 8.240 nan 0.000 0.445 76 L N 1.584 122.798 121.223 -0.014 0.000 1.994 76 L HA 0.043 4.383 4.340 0.000 0.000 0.208 76 L C 2.480 179.338 176.870 -0.020 0.000 1.071 76 L CA 1.790 56.622 54.840 -0.014 0.000 0.745 76 L CB -0.593 41.461 42.059 -0.007 0.000 0.892 76 L HN 0.033 nan 8.230 nan 0.000 0.431 77 R N -0.488 120.000 120.500 -0.020 0.000 2.091 77 R HA -0.232 4.108 4.340 0.000 0.000 0.238 77 R C 2.363 178.646 176.300 -0.027 0.000 1.136 77 R CA 1.995 58.078 56.100 -0.028 0.000 0.959 77 R CB -0.356 29.933 30.300 -0.019 0.000 0.856 77 R HN 0.611 nan 8.270 nan 0.000 0.437 78 E N -0.424 119.766 120.200 -0.017 0.000 2.077 78 E HA -0.188 4.163 4.350 0.000 0.000 0.193 78 E C 1.752 178.340 176.600 -0.021 0.000 0.989 78 E CA 1.159 57.550 56.400 -0.015 0.000 0.800 78 E CB -0.048 29.645 29.700 -0.011 0.000 0.746 78 E HN 0.462 nan 8.360 nan 0.000 0.452 79 A N 1.019 123.825 122.820 -0.023 0.000 1.902 79 A HA -0.145 4.176 4.320 0.000 0.000 0.217 79 A C 2.207 179.772 177.584 -0.031 0.000 1.181 79 A CA 1.018 53.040 52.037 -0.026 0.000 0.623 79 A CB -0.637 18.346 19.000 -0.028 0.000 0.818 79 A HN 0.260 nan 8.150 nan 0.000 0.443 80 L N -0.768 120.434 121.223 -0.035 0.000 2.017 80 L HA -0.237 4.103 4.340 0.000 0.000 0.208 80 L C 2.904 179.747 176.870 -0.045 0.000 1.073 80 L CA 1.487 56.302 54.840 -0.042 0.000 0.745 80 L CB -0.541 41.489 42.059 -0.050 0.000 0.894 80 L HN 0.407 nan 8.230 nan 0.000 0.432 81 M N -0.994 118.578 119.600 -0.046 0.000 2.132 81 M HA -0.219 4.261 4.480 0.000 0.000 0.263 81 M C 2.247 178.528 176.300 -0.031 0.000 1.065 81 M CA 1.719 56.993 55.300 -0.043 0.000 1.122 81 M CB -0.824 31.757 32.600 -0.032 0.000 1.365 81 M HN 0.334 nan 8.290 nan 0.000 0.411 82 Q N 0.265 120.049 119.800 -0.026 0.000 2.079 82 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 82 Q C 2.019 178.005 176.000 -0.023 0.000 0.974 82 Q CA 1.346 57.136 55.803 -0.022 0.000 0.840 82 Q CB -0.026 28.700 28.738 -0.019 0.000 0.898 82 Q HN 0.612 nan 8.270 nan 0.000 0.430 83 Q N -0.534 119.251 119.800 -0.026 0.000 2.331 83 Q HA 0.064 4.405 4.340 0.000 0.000 0.203 83 Q C 0.101 176.087 176.000 -0.025 0.000 0.944 83 Q CA 0.477 56.265 55.803 -0.025 0.000 0.892 83 Q CB 0.579 29.301 28.738 -0.027 0.000 0.983 83 Q HN 0.256 nan 8.270 nan 0.000 0.482 84 L N 1.648 122.854 121.223 -0.029 0.000 2.529 84 L HA 0.290 4.630 4.340 0.000 0.000 0.246 84 L C -0.561 176.288 176.870 -0.035 0.000 1.394 84 L CA -0.555 54.267 54.840 -0.029 0.000 0.906 84 L CB 0.754 42.796 42.059 -0.028 0.000 1.170 84 L HN -0.043 nan 8.230 nan 0.000 0.501 85 N N 0.230 118.910 118.700 -0.033 0.000 2.663 85 N HA 0.115 4.855 4.740 0.000 0.000 0.250 85 N C 0.834 176.317 175.510 -0.044 0.000 1.129 85 N CA 0.110 53.139 53.050 -0.035 0.000 0.995 85 N CB 1.023 39.492 38.487 -0.029 0.000 1.324 85 N HN 0.254 nan 8.380 nan 0.000 0.512 86 S N 2.241 117.911 115.700 -0.050 0.000 2.383 86 S HA -0.107 4.363 4.470 0.000 0.000 0.227 86 S C 1.231 175.786 174.600 -0.075 0.000 1.026 86 S CA 1.014 59.173 58.200 -0.068 0.000 0.981 86 S CB 0.074 63.234 63.200 -0.066 0.000 0.818 86 S HN 0.573 nan 8.310 nan 0.000 0.472 87 E N 1.368 121.538 120.200 -0.050 0.000 2.274 87 E HA 0.044 4.394 4.350 0.000 0.000 0.194 87 E C 2.126 178.696 176.600 -0.049 0.000 0.996 87 E CA 0.547 56.921 56.400 -0.042 0.000 0.840 87 E CB -0.282 29.410 29.700 -0.014 0.000 0.772 87 E HN 0.286 nan 8.360 nan 0.000 0.491 88 S N 0.137 115.807 115.700 -0.049 0.000 2.371 88 S HA -0.010 4.460 4.470 0.000 0.000 0.224 88 S C 1.824 176.384 174.600 -0.067 0.000 1.029 88 S CA 0.589 58.760 58.200 -0.048 0.000 0.978 88 S CB -0.114 63.063 63.200 -0.038 0.000 0.833 88 S HN 0.182 nan 8.310 nan 0.000 0.466 89 L N 0.963 122.133 121.223 -0.089 0.000 2.056 89 L HA -0.111 4.229 4.340 0.000 0.000 0.207 89 L C 2.676 179.445 176.870 -0.168 0.000 1.078 89 L CA 1.140 55.904 54.840 -0.126 0.000 0.749 89 L CB -1.172 40.795 42.059 -0.154 0.000 0.901 89 L HN 0.279 nan 8.230 nan 0.000 0.433 90 T N 0.039 114.489 114.554 -0.172 0.000 2.699 90 T HA -0.240 4.110 4.350 0.000 0.000 0.268 90 T C 1.999 176.636 174.700 -0.105 0.000 1.036 90 T CA 1.497 63.494 62.100 -0.171 0.000 1.147 90 T CB -0.248 68.541 68.868 -0.131 0.000 0.862 90 T HN 0.474 nan 8.240 nan 0.000 0.446 91 A N 1.027 123.802 122.820 -0.074 0.000 1.902 91 A HA -0.019 4.301 4.320 0.000 0.000 0.217 91 A C 2.299 179.858 177.584 -0.042 0.000 1.181 91 A CA 1.283 53.292 52.037 -0.047 0.000 0.623 91 A CB -0.827 18.151 19.000 -0.036 0.000 0.818 91 A HN 0.494 nan 8.150 nan 0.000 0.443 92 L N -0.702 120.490 121.223 -0.052 0.000 2.046 92 L HA -0.190 4.150 4.340 0.000 0.000 0.208 92 L C 2.575 179.426 176.870 -0.032 0.000 1.077 92 L CA 1.138 55.954 54.840 -0.039 0.000 0.747 92 L CB -0.569 41.463 42.059 -0.045 0.000 0.896 92 L HN 0.373 nan 8.230 nan 0.000 0.432 93 L N -0.310 120.876 121.223 -0.061 0.000 2.046 93 L HA -0.215 4.125 4.340 0.000 0.000 0.208 93 L C 2.070 178.948 176.870 0.013 0.000 1.077 93 L CA 1.360 56.183 54.840 -0.028 0.000 0.747 93 L CB -0.444 41.550 42.059 -0.108 0.000 0.896 93 L HN 0.187 nan 8.230 nan 0.000 0.432 94 K N 0.191 120.588 120.400 -0.006 0.000 2.611 94 K HA 0.004 4.324 4.320 0.000 0.000 0.193 94 K C 0.290 176.895 176.600 0.009 0.000 1.026 94 K CA 0.257 56.550 56.287 0.009 0.000 1.063 94 K CB -0.202 32.298 32.500 -0.000 0.000 0.839 94 K HN 0.348 nan 8.250 nan 0.000 0.505 95 N N 0.973 119.678 118.700 0.008 0.000 2.588 95 N HA 0.048 4.788 4.740 0.000 0.000 0.298 95 N C -1.106 174.412 175.510 0.014 0.000 1.718 95 N CA -0.144 52.911 53.050 0.008 0.000 0.888 95 N CB 0.573 39.060 38.487 -0.000 0.000 1.389 95 N HN 0.074 nan 8.380 nan 0.000 0.491 96 R N 1.204 121.719 120.500 0.024 0.000 3.146 96 R HA -0.100 4.241 4.340 0.000 0.000 0.250 96 R C -2.801 173.514 176.300 0.026 0.000 0.912 96 R CA 0.106 56.222 56.100 0.028 0.000 0.633 96 R CB -1.039 29.273 30.300 0.021 0.000 1.180 96 R HN 0.218 nan 8.270 nan 0.000 0.464 97 P HA 0.429 nan 4.420 nan 0.000 0.287 97 P C -0.323 176.999 177.300 0.035 0.000 1.279 97 P CA -0.330 62.787 63.100 0.028 0.000 0.867 97 P CB 1.596 33.311 31.700 0.024 0.000 1.127 98 S N 0.866 116.582 115.700 0.028 0.000 2.655 98 S HA 0.301 4.772 4.470 0.000 0.000 0.265 98 S C 0.665 175.287 174.600 0.036 0.000 1.240 98 S CA -0.137 58.081 58.200 0.030 0.000 0.986 98 S CB -0.682 62.531 63.200 0.022 0.000 0.985 98 S HN 0.676 nan 8.310 nan 0.000 0.562 99 N N -0.937 117.786 118.700 0.038 0.000 2.708 99 N HA -0.254 4.486 4.740 0.000 0.000 0.251 99 N C 0.440 175.993 175.510 0.071 0.000 1.017 99 N CA 1.366 54.444 53.050 0.046 0.000 0.742 99 N CB -1.476 37.032 38.487 0.034 0.000 0.943 99 N HN 0.808 nan 8.380 nan 0.000 0.539 100 K N -0.329 120.126 120.400 0.092 0.000 2.113 100 K HA -0.141 4.179 4.320 0.000 0.000 0.208 100 K C 1.307 178.055 176.600 0.246 0.000 1.047 100 K CA 1.427 57.810 56.287 0.160 0.000 0.928 100 K CB -0.023 32.575 32.500 0.163 0.000 0.716 100 K HN 0.394 nan 8.250 nan 0.000 0.446 101 L N 1.191 122.515 121.223 0.168 0.000 2.240 101 L HA -0.056 4.284 4.340 0.000 0.000 0.211 101 L C 1.985 178.951 176.870 0.159 0.000 1.106 101 L CA 1.508 56.450 54.840 0.170 0.000 0.793 101 L CB -0.821 41.286 42.059 0.080 0.000 0.927 101 L HN 0.309 nan 8.230 nan 0.000 0.446 102 E N 0.020 120.284 120.200 0.107 0.000 2.106 102 E HA -0.167 4.183 4.350 0.000 0.000 0.192 102 E C 2.317 178.959 176.600 0.071 0.000 0.984 102 E CA 0.816 57.261 56.400 0.074 0.000 0.806 102 E CB 0.068 29.795 29.700 0.046 0.000 0.750 102 E HN 0.430 nan 8.360 nan 0.000 0.458 103 I N -0.255 120.355 120.570 0.067 0.000 2.252 103 I HA -0.244 3.927 4.170 0.000 0.000 0.245 103 I C 1.988 178.091 176.117 -0.023 0.000 1.102 103 I CA 1.172 62.469 61.300 -0.004 0.000 1.385 103 I CB -0.232 37.737 38.000 -0.051 0.000 1.064 103 I HN 0.217 nan 8.210 nan 0.000 0.414 104 W N 1.260 122.566 121.300 0.010 0.000 2.363 104 W HA -0.155 4.505 4.660 0.001 0.000 0.296 104 W C 2.635 179.162 176.519 0.014 0.000 1.212 104 W CA 0.843 58.196 57.345 0.014 0.000 1.260 104 W CB -0.076 29.392 29.460 0.013 0.000 1.131 104 W HN 0.040 nan 8.180 nan 0.000 0.530 105 E N -0.179 120.158 120.200 0.229 0.000 2.150 105 E HA -0.200 4.150 4.350 0.000 0.000 0.193 105 E C 1.543 178.191 176.600 0.079 0.000 0.985 105 E CA 1.284 57.763 56.400 0.131 0.000 0.814 105 E CB -0.468 29.283 29.700 0.084 0.000 0.752 105 E HN 0.286 nan 8.360 nan 0.000 0.466 106 D N 0.913 121.345 120.400 0.054 0.000 2.084 106 D HA -0.094 4.546 4.640 0.000 0.000 0.194 106 D C 2.196 178.504 176.300 0.012 0.000 0.990 106 D CA 0.577 54.588 54.000 0.018 0.000 0.826 106 D CB -0.176 40.620 40.800 -0.007 0.000 0.971 106 D HN 0.104 nan 8.370 nan 0.000 0.453 107 L N 0.521 121.734 121.223 -0.018 0.000 2.079 107 L HA -0.205 4.135 4.340 0.000 0.000 0.210 107 L C 2.550 179.469 176.870 0.082 0.000 1.081 107 L CA 1.254 56.073 54.840 -0.036 0.000 0.752 107 L CB -0.286 41.650 42.059 -0.204 0.000 0.896 107 L HN 0.060 nan 8.230 nan 0.000 0.433 108 K N 0.200 120.685 120.400 0.141 0.000 2.044 108 K HA -0.235 4.085 4.320 0.000 0.000 0.210 108 K C 1.994 178.684 176.600 0.151 0.000 1.049 108 K CA 1.627 58.019 56.287 0.175 0.000 0.927 108 K CB 0.044 32.609 32.500 0.108 0.000 0.713 108 K HN 0.152 nan 8.250 nan 0.000 0.443 109 I N 1.373 121.991 120.570 0.080 0.000 2.233 109 I HA -0.218 3.952 4.170 0.000 0.000 0.243 109 I C 2.326 178.503 176.117 0.101 0.000 1.093 109 I CA 0.913 62.252 61.300 0.065 0.000 1.380 109 I CB -1.107 36.908 38.000 0.025 0.000 1.067 109 I HN 0.184 nan 8.210 nan 0.000 0.413 110 I N 1.409 122.020 120.570 0.068 0.000 2.226 110 I HA -0.241 3.930 4.170 0.000 0.000 0.245 110 I C 2.889 179.041 176.117 0.058 0.000 1.100 110 I CA 1.754 63.079 61.300 0.042 0.000 1.374 110 I CB -1.578 36.423 38.000 0.002 0.000 1.057 110 I HN 0.292 nan 8.210 nan 0.000 0.413 111 S N 1.001 116.754 115.700 0.087 0.000 2.356 111 S HA -0.187 4.284 4.470 0.000 0.000 0.223 111 S C 2.173 176.797 174.600 0.041 0.000 1.032 111 S CA 1.125 59.354 58.200 0.047 0.000 1.005 111 S CB -1.261 61.977 63.200 0.063 0.000 0.867 111 S HN 0.338 nan 8.310 nan 0.000 0.449 112 F N 2.323 122.278 119.950 0.009 0.000 2.234 112 F HA -0.002 4.525 4.527 0.000 0.000 0.299 112 F C 2.968 178.786 175.800 0.030 0.000 1.087 112 F CA 1.453 59.468 58.000 0.025 0.000 1.340 112 F CB -0.751 38.268 39.000 0.031 0.000 1.031 112 F HN 0.220 nan 8.300 nan 0.000 0.500 113 T N -0.617 114.054 114.554 0.194 0.000 2.737 113 T HA -0.185 4.165 4.350 0.000 0.000 0.265 113 T C 2.033 176.770 174.700 0.062 0.000 1.038 113 T CA 1.195 63.362 62.100 0.110 0.000 1.144 113 T CB -0.237 68.669 68.868 0.063 0.000 0.866 113 T HN 0.148 nan 8.240 nan 0.000 0.434 114 R N 0.795 121.311 120.500 0.026 0.000 2.081 114 R HA -0.045 4.295 4.340 0.000 0.000 0.235 114 R C 2.551 178.829 176.300 -0.036 0.000 1.131 114 R CA 1.539 57.627 56.100 -0.019 0.000 0.960 114 R CB -0.216 30.054 30.300 -0.051 0.000 0.856 114 R HN 0.210 nan 8.270 nan 0.000 0.436 115 S N -0.546 115.123 115.700 -0.051 0.000 2.387 115 S HA -0.070 4.400 4.470 0.000 0.000 0.226 115 S C 1.742 176.323 174.600 -0.033 0.000 1.026 115 S CA 1.529 59.679 58.200 -0.083 0.000 0.972 115 S CB -0.026 63.089 63.200 -0.141 0.000 0.814 115 S HN 0.458 nan 8.310 nan 0.000 0.477 116 T N 2.182 116.787 114.554 0.085 0.000 2.708 116 T HA -0.049 4.302 4.350 0.000 0.000 0.266 116 T C 1.951 176.802 174.700 0.251 0.000 1.037 116 T CA 1.238 63.488 62.100 0.250 0.000 1.146 116 T CB -0.445 68.623 68.868 0.333 0.000 0.865 116 T HN 0.200 nan 8.240 nan 0.000 0.435 117 V N 1.839 121.848 119.914 0.159 0.000 2.490 117 V HA -0.138 3.983 4.120 0.000 0.000 0.250 117 V C 2.902 179.034 176.094 0.062 0.000 1.061 117 V CA 1.454 63.826 62.300 0.120 0.000 1.064 117 V CB -1.269 30.568 31.823 0.023 0.000 0.670 117 V HN 0.528 nan 8.190 nan 0.000 0.461 118 A N -0.103 122.712 122.820 -0.008 0.000 1.940 118 A HA -0.162 4.158 4.320 0.000 0.000 0.219 118 A C 2.389 179.928 177.584 -0.076 0.000 1.176 118 A CA 2.197 54.206 52.037 -0.047 0.000 0.631 118 A CB -0.579 18.370 19.000 -0.085 0.000 0.814 118 A HN 0.361 nan 8.150 nan 0.000 0.446 119 V N -1.827 117.963 119.914 -0.206 0.000 2.323 119 V HA -0.233 3.887 4.120 0.000 0.000 0.244 119 V C 2.297 178.252 176.094 -0.232 0.000 1.041 119 V CA 1.757 63.810 62.300 -0.411 0.000 1.025 119 V CB -1.076 30.094 31.823 -1.088 0.000 0.656 119 V HN 0.650 nan 8.190 nan 0.000 0.451 120 Y N 1.600 121.841 120.300 -0.099 0.000 2.128 120 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 120 Y C 2.961 178.871 175.900 0.016 0.000 1.154 120 Y CA 2.172 60.274 58.100 0.004 0.000 1.149 120 Y CB -0.441 38.029 38.460 0.016 0.000 0.976 120 Y HN 0.411 nan 8.280 nan 0.000 0.505 121 S N -1.842 113.952 115.700 0.157 0.000 2.387 121 S HA -0.145 4.325 4.470 0.000 0.000 0.226 121 S C 1.909 176.559 174.600 0.084 0.000 1.026 121 S CA 1.394 59.655 58.200 0.101 0.000 0.972 121 S CB -0.898 62.331 63.200 0.050 0.000 0.814 121 S HN 0.352 nan 8.310 nan 0.000 0.477 122 T N 1.673 116.274 114.554 0.078 0.000 2.746 122 T HA -0.083 4.268 4.350 0.000 0.000 0.267 122 T C 1.999 176.743 174.700 0.072 0.000 1.039 122 T CA 1.537 63.684 62.100 0.079 0.000 1.142 122 T CB -0.802 68.149 68.868 0.138 0.000 0.866 122 T HN 0.554 nan 8.240 nan 0.000 0.444 123 C N 0.966 120.329 119.300 0.106 0.000 2.446 123 C HA 0.071 4.531 4.460 0.000 0.000 0.277 123 C C 2.799 177.838 174.990 0.082 0.000 1.275 123 C CA 0.537 59.601 59.018 0.076 0.000 1.727 123 C CB -1.058 26.732 27.740 0.084 0.000 2.010 123 C HN 0.562 nan 8.230 nan 0.000 0.486 124 M N -0.072 119.606 119.600 0.130 0.000 2.159 124 M HA -0.139 4.342 4.480 0.000 0.000 0.263 124 M C 2.154 178.540 176.300 0.143 0.000 1.063 124 M CA 1.374 56.779 55.300 0.175 0.000 1.110 124 M CB -0.496 32.227 32.600 0.204 0.000 1.374 124 M HN 0.322 nan 8.290 nan 0.000 0.411 125 L N 0.123 121.404 121.223 0.096 0.000 1.989 125 L HA -0.148 4.192 4.340 0.000 0.000 0.211 125 L C 2.202 179.109 176.870 0.062 0.000 1.071 125 L CA 1.758 56.638 54.840 0.067 0.000 0.749 125 L CB -0.686 41.395 42.059 0.038 0.000 0.890 125 L HN 0.033 nan 8.230 nan 0.000 0.431 126 V N -1.241 118.698 119.914 0.042 0.000 2.307 126 V HA -0.247 3.873 4.120 0.000 0.000 0.245 126 V C 2.435 178.581 176.094 0.087 0.000 1.045 126 V CA 1.671 63.987 62.300 0.026 0.000 1.024 126 V CB -0.327 31.473 31.823 -0.038 0.000 0.651 126 V HN 0.353 nan 8.190 nan 0.000 0.449 127 V N -0.477 119.510 119.914 0.123 0.000 2.591 127 V HA -0.131 3.989 4.120 0.000 0.000 0.249 127 V C 2.239 178.541 176.094 0.347 0.000 1.053 127 V CA 1.492 63.927 62.300 0.225 0.000 1.068 127 V CB -0.313 31.585 31.823 0.125 0.000 0.689 127 V HN 0.500 nan 8.190 nan 0.000 0.462 128 L N -0.294 121.092 121.223 0.271 0.000 2.056 128 L HA -0.052 4.288 4.340 0.000 0.000 0.207 128 L C 2.140 179.092 176.870 0.137 0.000 1.078 128 L CA 1.808 56.771 54.840 0.205 0.000 0.749 128 L CB -0.461 41.683 42.059 0.142 0.000 0.901 128 L HN 0.177 nan 8.230 nan 0.000 0.433 129 L N -0.918 120.369 121.223 0.107 0.000 2.083 129 L HA -0.157 4.183 4.340 0.000 0.000 0.209 129 L C 2.757 179.686 176.870 0.099 0.000 1.083 129 L CA 0.644 55.528 54.840 0.073 0.000 0.752 129 L CB -0.556 41.529 42.059 0.043 0.000 0.899 129 L HN 0.214 nan 8.230 nan 0.000 0.433 130 R N -0.264 120.322 120.500 0.142 0.000 2.091 130 R HA -0.119 4.221 4.340 0.000 0.000 0.238 130 R C 2.199 178.605 176.300 0.176 0.000 1.136 130 R CA 1.114 57.317 56.100 0.171 0.000 0.959 130 R CB -1.138 29.315 30.300 0.255 0.000 0.856 130 R HN 0.222 nan 8.270 nan 0.000 0.437 131 V N 1.527 121.575 119.914 0.223 0.000 2.237 131 V HA -0.276 3.844 4.120 0.000 0.000 0.245 131 V C 2.491 178.632 176.094 0.077 0.000 1.046 131 V CA 1.858 64.249 62.300 0.152 0.000 1.007 131 V CB -0.531 31.408 31.823 0.194 0.000 0.638 131 V HN 0.363 nan 8.190 nan 0.000 0.445 132 Q N -0.658 119.209 119.800 0.112 0.000 2.030 132 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 132 Q C 2.224 178.346 176.000 0.203 0.000 0.986 132 Q CA 1.627 57.544 55.803 0.189 0.000 0.843 132 Q CB -0.340 28.423 28.738 0.042 0.000 0.904 132 Q HN 0.410 nan 8.270 nan 0.000 0.420 133 L N 1.011 122.313 121.223 0.133 0.000 2.201 133 L HA -0.152 4.188 4.340 0.000 0.000 0.212 133 L C 1.702 178.665 176.870 0.156 0.000 1.105 133 L CA 1.411 56.327 54.840 0.128 0.000 0.775 133 L CB -0.389 41.717 42.059 0.078 0.000 0.913 133 L HN 0.253 nan 8.230 nan 0.000 0.440 134 N N -1.137 117.652 118.700 0.149 0.000 2.392 134 N HA 0.086 4.826 4.740 0.000 0.000 0.177 134 N C 1.869 177.419 175.510 0.067 0.000 1.066 134 N CA 0.568 53.763 53.050 0.241 0.000 0.895 134 N CB 0.526 39.166 38.487 0.254 0.000 0.988 134 N HN 0.329 nan 8.380 nan 0.000 0.457 135 I N 0.723 121.204 120.570 -0.148 0.000 2.162 135 I HA -0.204 3.967 4.170 0.000 0.000 0.238 135 I C 2.225 178.288 176.117 -0.089 0.000 1.076 135 I CA 0.853 61.852 61.300 -0.502 0.000 1.353 135 I CB -0.087 37.519 38.000 -0.657 0.000 1.063 135 I HN -0.032 nan 8.210 nan 0.000 0.408 136 I N 1.327 121.898 120.570 0.001 0.000 2.286 136 I HA -0.172 3.998 4.170 0.000 0.000 0.248 136 I C 2.374 178.597 176.117 0.177 0.000 1.115 136 I CA 1.569 62.918 61.300 0.082 0.000 1.392 136 I CB -0.754 37.309 38.000 0.106 0.000 1.065 136 I HN 0.150 nan 8.210 nan 0.000 0.418 137 G N -0.316 108.610 108.800 0.210 0.000 2.442 137 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 137 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 137 G C 1.735 176.785 174.900 0.249 0.000 1.141 137 G CA 0.695 45.993 45.100 0.330 0.000 0.763 137 G HN 0.550 nan 8.290 nan 0.000 0.554 138 G N 0.025 108.833 108.800 0.014 0.000 2.459 138 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 138 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 138 G C 1.614 176.437 174.900 -0.129 0.000 1.183 138 G CA 1.040 45.965 45.100 -0.292 0.000 0.776 138 G HN 0.465 nan 8.290 nan 0.000 0.552 139 Y N 0.466 120.773 120.300 0.013 0.000 2.181 139 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 139 Y C 2.794 178.710 175.900 0.027 0.000 1.146 139 Y CA 0.899 59.010 58.100 0.018 0.000 1.164 139 Y CB -0.180 38.272 38.460 -0.014 0.000 0.982 139 Y HN 0.109 nan 8.280 nan 0.000 0.515 140 I N -1.280 119.409 120.570 0.198 0.000 2.264 140 I HA -0.372 3.798 4.170 0.000 0.000 0.248 140 I C 2.141 178.307 176.117 0.082 0.000 1.111 140 I CA 1.617 62.994 61.300 0.130 0.000 1.382 140 I CB -0.405 37.678 38.000 0.139 0.000 1.060 140 I HN 0.255 nan 8.210 nan 0.000 0.418 141 Y N 0.995 121.271 120.300 -0.040 0.000 2.293 141 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 141 Y C 2.277 178.112 175.900 -0.109 0.000 1.137 141 Y CA 1.444 59.472 58.100 -0.120 0.000 1.202 141 Y CB 0.117 38.490 38.460 -0.145 0.000 0.990 141 Y HN 0.035 nan 8.280 nan 0.000 0.537 142 L N -0.547 120.736 121.223 0.100 0.000 2.131 142 L HA -0.151 4.189 4.340 0.000 0.000 0.206 142 L C 1.646 178.510 176.870 -0.009 0.000 1.087 142 L CA 0.967 55.832 54.840 0.041 0.000 0.767 142 L CB -0.451 41.610 42.059 0.003 0.000 0.917 142 L HN 0.090 nan 8.230 nan 0.000 0.441 143 D N 0.391 120.799 120.400 0.013 0.000 2.357 143 D HA -0.127 4.513 4.640 0.000 0.000 0.216 143 D C 0.374 176.650 176.300 -0.040 0.000 0.973 143 D CA 0.810 54.812 54.000 0.003 0.000 0.912 143 D CB -0.306 40.510 40.800 0.027 0.000 0.900 143 D HN 0.258 nan 8.370 nan 0.000 0.501 144 N N 0.758 119.398 118.700 -0.099 0.000 3.034 144 N HA 0.380 5.120 4.740 0.000 0.000 0.265 144 N C -0.382 175.055 175.510 -0.122 0.000 1.166 144 N CA -0.030 52.938 53.050 -0.137 0.000 1.081 144 N CB 0.886 39.229 38.487 -0.241 0.000 1.378 144 N HN -0.001 nan 8.380 nan 0.000 0.520 153 T N 2.513 117.070 114.554 0.004 0.000 2.723 153 T HA 0.620 4.970 4.350 0.000 0.000 0.297 153 T C 0.123 174.830 174.700 0.011 0.000 0.925 153 T CA -0.630 61.473 62.100 0.006 0.000 1.030 153 T CB -0.142 68.730 68.868 0.006 0.000 0.905 153 T HN 0.322 nan 8.240 nan 0.000 0.502 154 I N 4.953 125.529 120.570 0.010 0.000 2.533 154 I HA 0.070 4.240 4.170 0.000 0.000 0.284 154 I C 1.456 177.582 176.117 0.016 0.000 1.109 154 I CA -0.370 60.939 61.300 0.015 0.000 1.412 154 I CB 0.502 38.508 38.000 0.010 0.000 1.396 154 I HN 0.768 nan 8.210 nan 0.000 0.543 155 L N 5.783 127.028 121.223 0.035 0.000 2.049 155 L HA 0.048 4.388 4.340 0.000 0.000 0.203 155 L C 1.351 178.200 176.870 -0.035 0.000 1.074 155 L CA 1.026 55.880 54.840 0.023 0.000 0.749 155 L CB -0.303 41.827 42.059 0.119 0.000 0.907 155 L HN 0.725 nan 8.230 nan 0.000 0.439 156 A N 0.698 123.512 122.820 -0.009 0.000 3.047 156 A HA 0.466 4.786 4.320 0.000 0.000 0.337 156 A C -2.402 175.180 177.584 -0.003 0.000 1.143 156 A CA -1.307 50.703 52.037 -0.044 0.000 0.905 156 A CB -0.536 18.438 19.000 -0.043 0.000 1.088 156 A HN -0.029 nan 8.150 nan 0.000 0.488 157 P HA 0.226 nan 4.420 nan 0.000 0.274 157 P C -2.203 175.104 177.300 0.011 0.000 1.256 157 P CA -1.271 61.833 63.100 0.006 0.000 0.795 157 P CB 0.619 32.320 31.700 0.002 0.000 1.038 158 P HA -0.232 nan 4.420 nan 0.000 0.217 158 P C 0.936 178.248 177.300 0.021 0.000 1.151 158 P CA 1.935 65.049 63.100 0.022 0.000 0.849 158 P CB -0.324 31.388 31.700 0.020 0.000 0.787 159 D N -1.603 118.805 120.400 0.014 0.000 2.194 159 D HA -0.091 4.549 4.640 0.000 0.000 0.204 159 D C 1.710 178.020 176.300 0.016 0.000 0.964 159 D CA 0.675 54.683 54.000 0.013 0.000 0.846 159 D CB -1.288 39.517 40.800 0.008 0.000 0.962 159 D HN 0.010 nan 8.370 nan 0.000 0.490 160 V N 0.425 120.344 119.914 0.008 0.000 2.379 160 V HA -0.226 3.894 4.120 0.000 0.000 0.245 160 V C 2.547 178.666 176.094 0.041 0.000 1.044 160 V CA 1.738 64.041 62.300 0.004 0.000 1.036 160 V CB -0.661 31.137 31.823 -0.042 0.000 0.664 160 V HN 0.192 nan 8.190 nan 0.000 0.453 161 Q N -0.683 119.143 119.800 0.042 0.000 2.096 161 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 161 Q C 2.461 178.521 176.000 0.101 0.000 0.982 161 Q CA 2.139 57.995 55.803 0.088 0.000 0.850 161 Q CB -0.273 28.506 28.738 0.068 0.000 0.901 161 Q HN 0.620 nan 8.270 nan 0.000 0.422 162 Q N 0.313 120.149 119.800 0.059 0.000 2.016 162 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 162 Q C 1.979 178.000 176.000 0.035 0.000 0.978 162 Q CA 1.719 57.546 55.803 0.039 0.000 0.833 162 Q CB -0.364 28.389 28.738 0.024 0.000 0.895 162 Q HN 0.551 nan 8.270 nan 0.000 0.427 163 Q N -1.146 118.679 119.800 0.042 0.000 2.167 163 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 163 Q C 1.947 177.974 176.000 0.046 0.000 0.970 163 Q CA 1.642 57.464 55.803 0.033 0.000 0.855 163 Q CB -0.198 28.558 28.738 0.030 0.000 0.911 163 Q HN 0.686 nan 8.270 nan 0.000 0.438 164 Y N 0.482 120.763 120.300 -0.032 0.000 2.184 164 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 164 Y C 1.634 177.519 175.900 -0.026 0.000 1.129 164 Y CA 1.414 59.490 58.100 -0.040 0.000 1.144 164 Y CB -0.213 38.212 38.460 -0.059 0.000 0.995 164 Y HN 0.078 nan 8.280 nan 0.000 0.513 165 L N 0.175 121.306 121.223 -0.153 0.000 2.201 165 L HA -0.178 4.162 4.340 0.000 0.000 0.212 165 L C 2.583 179.347 176.870 -0.177 0.000 1.105 165 L CA 1.473 56.187 54.840 -0.209 0.000 0.775 165 L CB -0.804 41.238 42.059 -0.028 0.000 0.913 165 L HN 0.402 nan 8.230 nan 0.000 0.440 166 S N -0.893 114.740 115.700 -0.112 0.000 2.507 166 S HA -0.137 4.333 4.470 0.000 0.000 0.235 166 S C 2.067 176.610 174.600 -0.095 0.000 0.988 166 S CA 0.867 59.021 58.200 -0.076 0.000 0.944 166 S CB -0.463 62.713 63.200 -0.039 0.000 0.762 166 S HN 0.540 nan 8.310 nan 0.000 0.526 167 S N 1.407 117.008 115.700 -0.165 0.000 2.469 167 S HA -0.040 4.430 4.470 0.000 0.000 0.238 167 S C 1.569 176.110 174.600 -0.098 0.000 0.998 167 S CA 0.657 58.770 58.200 -0.146 0.000 0.957 167 S CB -0.803 62.257 63.200 -0.234 0.000 0.764 167 S HN 0.448 nan 8.310 nan 0.000 0.514 168 I N 2.574 123.078 120.570 -0.111 0.000 2.423 168 I HA -0.204 3.967 4.170 0.000 0.000 0.254 168 I C 2.624 178.736 176.117 -0.008 0.000 1.151 168 I CA 1.263 62.531 61.300 -0.053 0.000 1.421 168 I CB -0.930 37.036 38.000 -0.056 0.000 1.079 168 I HN 0.389 nan 8.210 nan 0.000 0.431 169 Q N 0.357 120.150 119.800 -0.012 0.000 2.165 169 Q HA -0.400 3.940 4.340 0.000 0.000 0.215 169 Q C 2.225 178.237 176.000 0.020 0.000 1.010 169 Q CA 2.766 58.570 55.803 0.002 0.000 0.896 169 Q CB -0.780 27.959 28.738 0.003 0.000 0.956 169 Q HN 0.766 nan 8.270 nan 0.000 0.413 170 H N -0.256 118.789 119.070 -0.042 0.000 2.353 170 H HA -0.111 4.445 4.556 0.000 0.000 0.300 170 H C 2.003 177.322 175.328 -0.015 0.000 1.090 170 H CA 1.760 57.787 56.048 -0.035 0.000 1.327 170 H CB -0.294 29.437 29.762 -0.053 0.000 1.383 170 H HN 0.280 nan 8.280 nan 0.000 0.508 171 L N 0.103 121.358 121.223 0.054 0.000 2.083 171 L HA -0.076 4.264 4.340 0.000 0.000 0.209 171 L C 1.593 178.444 176.870 -0.032 0.000 1.083 171 L CA 1.531 56.389 54.840 0.030 0.000 0.752 171 L CB -0.333 41.772 42.059 0.076 0.000 0.899 171 L HN 0.399 nan 8.230 nan 0.000 0.433 172 L N -1.398 119.804 121.223 -0.036 0.000 2.591 172 L HA 0.249 4.589 4.340 0.000 0.000 0.228 172 L C 1.486 178.316 176.870 -0.066 0.000 1.133 172 L CA 0.231 55.047 54.840 -0.040 0.000 0.880 172 L CB -0.526 41.519 42.059 -0.024 0.000 1.033 172 L HN 0.381 nan 8.230 nan 0.000 0.450 173 G N -0.997 107.734 108.800 -0.115 0.000 3.069 173 G HA2 0.023 3.983 3.960 0.000 0.000 0.205 173 G HA3 0.023 3.983 3.960 0.000 0.000 0.205 173 G C 0.276 175.063 174.900 -0.188 0.000 1.771 173 G CA -0.009 45.016 45.100 -0.125 0.000 0.739 173 G HN -0.047 nan 8.290 nan 0.000 0.784 174 D N 0.655 120.892 120.400 -0.271 0.000 2.178 174 D HA -0.040 4.600 4.640 0.000 0.000 0.201 174 D C 2.468 178.573 176.300 -0.326 0.000 0.980 174 D CA 1.418 55.265 54.000 -0.255 0.000 0.842 174 D CB -0.610 40.079 40.800 -0.185 0.000 0.948 174 D HN 0.323 nan 8.370 nan 0.000 0.472 175 G N 0.832 109.234 108.800 -0.664 0.000 2.418 175 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 175 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 175 G C 1.575 176.447 174.900 -0.047 0.000 1.158 175 G CA 0.534 45.448 45.100 -0.310 0.000 0.771 175 G HN 0.247 nan 8.290 nan 0.000 0.545 176 L N 1.007 122.168 121.223 -0.103 0.000 2.046 176 L HA -0.008 4.332 4.340 0.000 0.000 0.208 176 L C 2.892 179.724 176.870 -0.064 0.000 1.077 176 L CA 2.535 57.334 54.840 -0.069 0.000 0.747 176 L CB -0.993 41.028 42.059 -0.063 0.000 0.896 176 L HN 0.188 nan 8.230 nan 0.000 0.432 177 T N -0.633 113.889 114.554 -0.054 0.000 2.777 177 T HA -0.167 4.184 4.350 0.000 0.000 0.266 177 T C 1.710 176.408 174.700 -0.003 0.000 1.040 177 T CA 1.608 63.688 62.100 -0.032 0.000 1.141 177 T CB -0.186 68.665 68.868 -0.029 0.000 0.868 177 T HN 0.449 nan 8.240 nan 0.000 0.444 178 E N 0.448 120.678 120.200 0.050 0.000 2.085 178 E HA -0.123 4.228 4.350 0.000 0.000 0.194 178 E C 2.134 178.786 176.600 0.086 0.000 0.994 178 E CA 0.820 57.311 56.400 0.152 0.000 0.801 178 E CB -0.232 29.664 29.700 0.327 0.000 0.743 178 E HN 0.204 nan 8.360 nan 0.000 0.453 179 L N 1.107 122.278 121.223 -0.087 0.000 2.046 179 L HA -0.148 4.192 4.340 0.000 0.000 0.208 179 L C 2.038 178.745 176.870 -0.273 0.000 1.077 179 L CA 1.436 55.988 54.840 -0.479 0.000 0.747 179 L CB -0.266 41.466 42.059 -0.545 0.000 0.896 179 L HN 0.117 nan 8.230 nan 0.000 0.432 180 I N -1.185 119.299 120.570 -0.143 0.000 2.179 180 I HA -0.331 3.839 4.170 0.000 0.000 0.242 180 I C 2.206 178.277 176.117 -0.076 0.000 1.088 180 I CA 1.740 62.985 61.300 -0.092 0.000 1.357 180 I CB -0.684 37.283 38.000 -0.055 0.000 1.051 180 I HN 0.259 nan 8.210 nan 0.000 0.409 181 T N 0.426 114.947 114.554 -0.054 0.000 2.699 181 T HA -0.167 4.183 4.350 0.000 0.000 0.268 181 T C 1.935 176.594 174.700 -0.069 0.000 1.036 181 T CA 1.438 63.517 62.100 -0.036 0.000 1.147 181 T CB -0.319 68.549 68.868 -0.001 0.000 0.862 181 T HN 0.122 nan 8.240 nan 0.000 0.446 182 V N 0.851 120.688 119.914 -0.128 0.000 2.407 182 V HA -0.022 4.098 4.120 0.000 0.000 0.245 182 V C 2.335 178.316 176.094 -0.189 0.000 1.041 182 V CA 1.179 63.341 62.300 -0.230 0.000 1.040 182 V CB -0.445 31.163 31.823 -0.358 0.000 0.671 182 V HN 0.480 nan 8.190 nan 0.000 0.455 183 I N -0.175 120.289 120.570 -0.176 0.000 2.315 183 I HA -0.231 3.939 4.170 0.000 0.000 0.248 183 I C 2.531 178.625 176.117 -0.039 0.000 1.117 183 I CA 1.508 62.745 61.300 -0.105 0.000 1.404 183 I CB -0.370 37.576 38.000 -0.090 0.000 1.071 183 I HN 0.258 nan 8.210 nan 0.000 0.419 184 K N 0.951 121.328 120.400 -0.039 0.000 2.057 184 K HA -0.228 4.092 4.320 0.000 0.000 0.207 184 K C 2.153 178.745 176.600 -0.013 0.000 1.049 184 K CA 1.516 57.795 56.287 -0.013 0.000 0.931 184 K CB -0.006 32.486 32.500 -0.013 0.000 0.714 184 K HN 0.337 nan 8.250 nan 0.000 0.440 185 Q N -0.338 119.449 119.800 -0.022 0.000 2.096 185 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 185 Q C 2.057 178.053 176.000 -0.008 0.000 0.982 185 Q CA 1.709 57.507 55.803 -0.010 0.000 0.850 185 Q CB -0.139 28.599 28.738 -0.001 0.000 0.901 185 Q HN 0.403 nan 8.270 nan 0.000 0.422 186 A N 0.063 122.873 122.820 -0.016 0.000 1.929 186 A HA -0.098 4.222 4.320 0.000 0.000 0.216 186 A C 2.286 179.863 177.584 -0.011 0.000 1.176 186 A CA 1.065 53.098 52.037 -0.007 0.000 0.628 186 A CB -0.485 18.508 19.000 -0.012 0.000 0.816 186 A HN 0.210 nan 8.150 nan 0.000 0.444 187 V N -0.010 119.900 119.914 -0.006 0.000 2.427 187 V HA -0.251 3.869 4.120 0.000 0.000 0.248 187 V C 2.715 178.776 176.094 -0.054 0.000 1.051 187 V CA 2.258 64.546 62.300 -0.019 0.000 1.048 187 V CB -0.659 31.180 31.823 0.027 0.000 0.666 187 V HN 0.712 nan 8.190 nan 0.000 0.456 188 Q N 0.695 120.476 119.800 -0.033 0.000 2.124 188 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 188 Q C 2.127 178.102 176.000 -0.041 0.000 0.977 188 Q CA 1.785 57.567 55.803 -0.035 0.000 0.850 188 Q CB -0.277 28.451 28.738 -0.017 0.000 0.901 188 Q HN 0.559 nan 8.270 nan 0.000 0.429 189 K N -1.034 119.346 120.400 -0.032 0.000 2.097 189 K HA -0.041 4.280 4.320 0.000 0.000 0.205 189 K C 1.908 178.477 176.600 -0.051 0.000 1.050 189 K CA 1.287 57.555 56.287 -0.032 0.000 0.938 189 K CB 0.140 32.630 32.500 -0.016 0.000 0.718 189 K HN 0.081 nan 8.250 nan 0.000 0.442 190 V N 0.984 120.859 119.914 -0.066 0.000 2.500 190 V HA -0.081 4.039 4.120 0.000 0.000 0.243 190 V C 1.762 177.776 176.094 -0.134 0.000 1.039 190 V CA 1.248 63.496 62.300 -0.087 0.000 1.053 190 V CB -0.051 31.726 31.823 -0.076 0.000 0.695 190 V HN 0.237 nan 8.190 nan 0.000 0.463 191 L N -0.092 121.030 121.223 -0.168 0.000 2.693 191 L HA 0.307 4.648 4.340 0.000 0.000 0.235 191 L C 2.258 179.039 176.870 -0.148 0.000 1.127 191 L CA 0.605 55.312 54.840 -0.221 0.000 0.914 191 L CB -0.275 41.557 42.059 -0.378 0.000 1.193 191 L HN 0.394 nan 8.230 nan 0.000 0.502 192 G N -0.147 108.592 108.800 -0.102 0.000 2.433 192 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 192 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 192 G C 1.501 176.364 174.900 -0.060 0.000 1.186 192 G CA 0.753 45.814 45.100 -0.066 0.000 0.779 192 G HN 0.282 nan 8.290 nan 0.000 0.543 193 S N -0.426 115.233 115.700 -0.068 0.000 2.650 193 S HA 0.252 4.722 4.470 0.000 0.000 0.219 193 S C 0.485 175.035 174.600 -0.084 0.000 0.960 193 S CA -0.312 57.850 58.200 -0.062 0.000 0.925 193 S CB 0.176 63.342 63.200 -0.057 0.000 0.775 193 S HN 0.086 nan 8.310 nan 0.000 0.525 194 V N 2.090 121.937 119.914 -0.112 0.000 2.432 194 V HA 0.301 4.421 4.120 0.000 0.000 0.275 194 V C 0.520 176.567 176.094 -0.077 0.000 1.043 194 V CA -0.556 61.653 62.300 -0.152 0.000 0.925 194 V CB 1.536 33.230 31.823 -0.216 0.000 0.985 194 V HN 0.274 nan 8.190 nan 0.000 0.466 195 S N 3.796 119.477 115.700 -0.033 0.000 2.585 195 S HA 0.287 4.757 4.470 0.000 0.000 0.273 195 S C 1.051 175.669 174.600 0.031 0.000 1.339 195 S CA -0.486 57.724 58.200 0.015 0.000 1.028 195 S CB 0.550 63.781 63.200 0.052 0.000 0.906 195 S HN 0.577 nan 8.310 nan 0.000 0.528 196 L N 3.395 124.617 121.223 -0.001 0.000 2.376 196 L HA 0.025 4.365 4.340 0.000 0.000 0.219 196 L C 2.165 179.017 176.870 -0.030 0.000 1.133 196 L CA 0.973 55.798 54.840 -0.025 0.000 0.816 196 L CB -0.258 41.732 42.059 -0.116 0.000 0.933 196 L HN 0.678 nan 8.230 nan 0.000 0.449 197 K N -1.497 118.895 120.400 -0.013 0.000 2.314 197 K HA -0.029 4.291 4.320 0.000 0.000 0.198 197 K C 0.404 177.015 176.600 0.018 0.000 1.045 197 K CA -0.068 56.207 56.287 -0.019 0.000 0.988 197 K CB -0.048 32.434 32.500 -0.031 0.000 0.783 197 K HN 0.155 nan 8.250 nan 0.000 0.484 198 H N 1.843 120.902 119.070 -0.019 0.000 3.187 198 H HA -0.037 4.519 4.556 -0.001 0.000 0.286 198 H C -0.238 175.100 175.328 0.016 0.000 0.944 198 H CA -0.176 55.871 56.048 -0.003 0.000 1.429 198 H CB 0.333 30.093 29.762 -0.004 0.000 1.483 198 H HN 0.037 nan 8.280 nan 0.000 0.555 199 S N 5.659 121.252 115.700 -0.178 0.000 2.489 199 S HA 0.374 4.844 4.470 0.000 0.000 0.277 199 S C -0.416 174.210 174.600 0.044 0.000 1.230 199 S CA -0.977 57.200 58.200 -0.038 0.000 1.053 199 S CB 0.709 63.873 63.200 -0.061 0.000 0.955 199 S HN 0.540 nan 8.310 nan 0.000 0.488 200 L N 3.471 124.795 121.223 0.169 0.000 2.341 200 L HA 0.514 4.854 4.340 0.000 0.000 0.278 200 L C 0.657 177.690 176.870 0.272 0.000 1.005 200 L CA -0.696 54.280 54.840 0.227 0.000 0.818 200 L CB 2.265 44.485 42.059 0.268 0.000 1.259 200 L HN 0.958 nan 8.230 nan 0.000 0.418 201 S N 1.747 117.554 115.700 0.178 0.000 2.655 201 S HA 0.200 4.670 4.470 0.000 0.000 0.265 201 S C 0.814 175.381 174.600 -0.054 0.000 1.240 201 S CA -0.635 57.647 58.200 0.137 0.000 0.986 201 S CB 1.158 64.394 63.200 0.060 0.000 0.985 201 S HN 0.561 nan 8.310 nan 0.000 0.562 202 L N 0.346 121.349 121.223 -0.367 0.000 2.079 202 L HA 0.046 4.387 4.340 0.000 0.000 0.210 202 L C 2.058 178.761 176.870 -0.278 0.000 1.081 202 L CA 1.523 55.955 54.840 -0.681 0.000 0.752 202 L CB -1.233 40.414 42.059 -0.687 0.000 0.896 202 L HN 0.782 nan 8.230 nan 0.000 0.433 203 L N -0.696 120.439 121.223 -0.147 0.000 2.093 203 L HA -0.168 4.172 4.340 0.000 0.000 0.208 203 L C 2.223 179.071 176.870 -0.038 0.000 1.085 203 L CA 1.561 56.356 54.840 -0.075 0.000 0.755 203 L CB -0.956 41.078 42.059 -0.042 0.000 0.904 203 L HN 0.315 nan 8.230 nan 0.000 0.435 204 D N -0.900 119.495 120.400 -0.009 0.000 2.084 204 D HA -0.199 4.441 4.640 0.000 0.000 0.194 204 D C 2.165 178.488 176.300 0.038 0.000 0.990 204 D CA 1.163 55.183 54.000 0.033 0.000 0.826 204 D CB -0.142 40.709 40.800 0.085 0.000 0.971 204 D HN 0.181 nan 8.370 nan 0.000 0.453 205 L N 1.583 122.832 121.223 0.043 0.000 2.042 205 L HA -0.171 4.169 4.340 0.000 0.000 0.210 205 L C 2.149 179.047 176.870 0.047 0.000 1.076 205 L CA 1.791 56.683 54.840 0.087 0.000 0.749 205 L CB -0.598 41.511 42.059 0.082 0.000 0.893 205 L HN 0.026 nan 8.230 nan 0.000 0.432 206 E N -1.178 119.011 120.200 -0.018 0.000 2.110 206 E HA -0.322 4.028 4.350 0.000 0.000 0.193 206 E C 2.128 178.715 176.600 -0.022 0.000 0.988 206 E CA 1.314 57.699 56.400 -0.025 0.000 0.804 206 E CB -0.081 29.590 29.700 -0.048 0.000 0.745 206 E HN 0.598 nan 8.360 nan 0.000 0.458 207 Q N 0.820 120.612 119.800 -0.014 0.000 2.119 207 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 207 Q C 1.876 177.868 176.000 -0.013 0.000 0.972 207 Q CA 1.548 57.341 55.803 -0.017 0.000 0.847 207 Q CB 0.050 28.782 28.738 -0.010 0.000 0.903 207 Q HN 0.046 nan 8.270 nan 0.000 0.433 208 K N 0.173 120.580 120.400 0.011 0.000 2.057 208 K HA -0.077 4.243 4.320 0.000 0.000 0.207 208 K C 2.101 178.713 176.600 0.019 0.000 1.049 208 K CA 1.118 57.413 56.287 0.014 0.000 0.931 208 K CB -0.518 32.008 32.500 0.043 0.000 0.714 208 K HN 0.327 nan 8.250 nan 0.000 0.440 209 L N 0.857 122.097 121.223 0.030 0.000 2.131 209 L HA -0.142 4.198 4.340 0.000 0.000 0.210 209 L C 2.657 179.431 176.870 -0.160 0.000 1.092 209 L CA 1.162 55.981 54.840 -0.034 0.000 0.759 209 L CB -0.365 41.675 42.059 -0.031 0.000 0.903 209 L HN 0.198 nan 8.230 nan 0.000 0.435 210 K N 0.587 120.913 120.400 -0.123 0.000 2.057 210 K HA -0.187 4.133 4.320 0.000 0.000 0.206 210 K C 1.910 178.454 176.600 -0.092 0.000 1.050 210 K CA 1.356 57.564 56.287 -0.133 0.000 0.935 210 K CB 0.079 32.528 32.500 -0.086 0.000 0.715 210 K HN 0.300 nan 8.250 nan 0.000 0.439 211 E N 0.472 120.637 120.200 -0.058 0.000 2.077 211 E HA -0.183 4.167 4.350 0.000 0.000 0.193 211 E C 2.026 178.607 176.600 -0.031 0.000 0.989 211 E CA 1.436 57.813 56.400 -0.038 0.000 0.800 211 E CB -0.097 29.583 29.700 -0.033 0.000 0.746 211 E HN 0.339 nan 8.360 nan 0.000 0.452 212 I N 0.755 121.306 120.570 -0.031 0.000 2.179 212 I HA -0.283 3.887 4.170 0.000 0.000 0.242 212 I C 2.534 178.647 176.117 -0.007 0.000 1.088 212 I CA 1.129 62.425 61.300 -0.006 0.000 1.357 212 I CB -0.212 37.809 38.000 0.035 0.000 1.051 212 I HN 0.021 nan 8.210 nan 0.000 0.409 213 R N 0.549 121.006 120.500 -0.072 0.000 2.091 213 R HA -0.171 4.169 4.340 0.000 0.000 0.238 213 R C 2.046 178.357 176.300 0.018 0.000 1.136 213 R CA 1.647 57.721 56.100 -0.043 0.000 0.959 213 R CB -0.448 29.713 30.300 -0.232 0.000 0.856 213 R HN 0.384 nan 8.270 nan 0.000 0.437 214 N N 0.533 119.227 118.700 -0.010 0.000 2.270 214 N HA -0.069 4.672 4.740 0.000 0.000 0.181 214 N C 1.753 177.282 175.510 0.031 0.000 1.016 214 N CA 0.851 53.908 53.050 0.011 0.000 0.870 214 N CB -0.085 38.399 38.487 -0.004 0.000 0.979 214 N HN 0.184 nan 8.380 nan 0.000 0.431 215 L N -0.277 120.962 121.223 0.027 0.000 2.109 215 L HA -0.061 4.280 4.340 0.000 0.000 0.207 215 L C 1.992 178.903 176.870 0.069 0.000 1.086 215 L CA 0.615 55.483 54.840 0.046 0.000 0.760 215 L CB -0.288 41.790 42.059 0.031 0.000 0.910 215 L HN -0.012 nan 8.230 nan 0.000 0.437 216 V N -0.163 119.770 119.914 0.032 0.000 2.283 216 V HA -0.235 3.885 4.120 0.000 0.000 0.243 216 V C 2.045 178.171 176.094 0.054 0.000 1.039 216 V CA 1.738 64.027 62.300 -0.018 0.000 1.016 216 V CB -0.400 31.348 31.823 -0.124 0.000 0.650 216 V HN 0.431 nan 8.190 nan 0.000 0.449 217 E N -0.461 119.792 120.200 0.089 0.000 2.481 217 E HA -0.017 4.334 4.350 0.000 0.000 0.195 217 E C 0.765 177.432 176.600 0.112 0.000 1.047 217 E CA 0.150 56.626 56.400 0.125 0.000 0.867 217 E CB 0.134 29.925 29.700 0.151 0.000 0.858 217 E HN 0.595 nan 8.360 nan 0.000 0.513 218 Q N 0.643 120.504 119.800 0.102 0.000 2.965 218 Q HA 0.150 4.491 4.340 0.000 0.000 0.288 218 Q C -0.843 175.222 176.000 0.109 0.000 0.974 218 Q CA -0.144 55.710 55.803 0.085 0.000 0.849 218 Q CB 0.836 29.605 28.738 0.051 0.000 1.280 218 Q HN 0.223 nan 8.270 nan 0.000 0.441 234 L N 0.811 122.181 121.223 0.245 0.000 2.465 234 L HA -0.021 4.320 4.340 0.000 0.000 0.224 234 L C 2.741 179.809 176.870 0.330 0.000 1.145 234 L CA 1.528 56.594 54.840 0.378 0.000 0.834 234 L CB 0.031 42.321 42.059 0.384 0.000 0.944 234 L HN 0.957 nan 8.230 nan 0.000 0.451 235 S N -1.560 114.272 115.700 0.220 0.000 2.442 235 S HA -0.272 4.198 4.470 0.000 0.000 0.236 235 S C 1.858 176.489 174.600 0.053 0.000 1.007 235 S CA 1.153 59.431 58.200 0.130 0.000 0.965 235 S CB -0.607 62.625 63.200 0.054 0.000 0.773 235 S HN 0.581 nan 8.310 nan 0.000 0.504 236 H N 0.817 119.815 119.070 -0.120 0.000 2.422 236 H HA -0.099 4.457 4.556 0.001 0.000 0.298 236 H C 1.168 176.393 175.328 -0.171 0.000 1.098 236 H CA 1.881 57.789 56.048 -0.233 0.000 1.315 236 H CB -0.413 29.107 29.762 -0.403 0.000 1.382 236 H HN 0.559 nan 8.280 nan 0.000 0.523 237 Y N -1.054 119.314 120.300 0.113 0.000 2.546 237 Y HA 0.073 4.623 4.550 0.000 0.000 0.287 237 Y C 1.937 177.931 175.900 0.156 0.000 1.158 237 Y CA 0.466 58.626 58.100 0.100 0.000 1.307 237 Y CB 0.015 38.534 38.460 0.098 0.000 1.036 237 Y HN 0.302 nan 8.280 nan 0.000 0.532 238 M N -1.711 118.035 119.600 0.243 0.000 2.571 238 M HA 0.184 4.664 4.480 0.000 0.000 0.259 238 M C 0.009 176.372 176.300 0.105 0.000 1.205 238 M CA 0.674 56.093 55.300 0.198 0.000 1.138 238 M CB 0.651 33.341 32.600 0.150 0.000 1.329 238 M HN -0.083 nan 8.290 nan 0.000 0.503 239 M N 1.171 120.716 119.600 -0.091 0.000 2.530 239 M HA 0.493 4.973 4.480 0.000 0.000 0.307 239 M C -2.570 173.226 176.300 -0.839 0.000 1.161 239 M CA -2.142 52.954 55.300 -0.341 0.000 0.903 239 M CB 1.907 34.386 32.600 -0.202 0.000 1.711 239 M HN -0.254 nan 8.290 nan 0.000 0.451 240 P HA 0.120 nan 4.420 nan 0.000 0.272 240 P C -0.705 176.393 177.300 -0.336 0.000 1.223 240 P CA -0.206 62.443 63.100 -0.751 0.000 0.784 240 P CB 0.358 31.809 31.700 -0.415 0.000 0.923 241 D N 0.550 120.826 120.400 -0.207 0.000 2.478 241 D HA -0.034 4.606 4.640 0.000 0.000 0.234 241 D C 0.513 176.772 176.300 -0.067 0.000 1.154 241 D CA 0.528 54.478 54.000 -0.083 0.000 0.874 241 D CB 0.256 41.052 40.800 -0.008 0.000 1.198 241 D HN 0.372 nan 8.370 nan 0.000 0.455 242 E N 1.072 121.248 120.200 -0.040 0.000 2.338 242 E HA 0.050 4.400 4.350 0.000 0.000 0.272 242 E C -0.334 176.257 176.600 -0.014 0.000 1.029 242 E CA -0.501 55.883 56.400 -0.026 0.000 0.872 242 E CB 0.713 30.405 29.700 -0.015 0.000 1.015 242 E HN 0.308 nan 8.360 nan 0.000 0.417 243 E N 3.178 123.371 120.200 -0.013 0.000 2.313 243 E HA 0.274 4.624 4.350 0.000 0.000 0.272 243 E C -0.124 176.474 176.600 -0.003 0.000 1.038 243 E CA -0.049 56.348 56.400 -0.006 0.000 0.863 243 E CB 1.047 30.744 29.700 -0.005 0.000 1.060 243 E HN 0.622 nan 8.360 nan 0.000 0.402 254 S N 1.838 117.536 115.700 -0.003 0.000 2.560 254 S HA 0.390 4.860 4.470 0.000 0.000 0.284 254 S C -0.855 173.741 174.600 -0.006 0.000 1.327 254 S CA -0.006 58.191 58.200 -0.004 0.000 1.055 254 S CB 0.900 64.098 63.200 -0.003 0.000 0.868 254 S HN 0.827 nan 8.310 nan 0.000 0.506 255 P HA -0.025 nan 4.420 nan 0.000 0.221 255 P C 0.769 178.060 177.300 -0.013 0.000 1.150 255 P CA 0.964 64.059 63.100 -0.009 0.000 0.800 255 P CB 0.115 31.811 31.700 -0.007 0.000 0.787 256 R N -0.878 119.614 120.500 -0.013 0.000 2.334 256 R HA 0.097 4.437 4.340 0.000 0.000 0.212 256 R C 1.364 177.653 176.300 -0.019 0.000 0.897 256 R CA 0.295 56.383 56.100 -0.019 0.000 1.056 256 R CB -0.142 30.149 30.300 -0.015 0.000 1.046 256 R HN 0.065 nan 8.270 nan 0.000 0.513 257 D N 0.151 120.544 120.400 -0.012 0.000 2.234 257 D HA -0.033 4.607 4.640 0.000 0.000 0.205 257 D C 1.362 177.654 176.300 -0.013 0.000 0.962 257 D CA 0.780 54.775 54.000 -0.009 0.000 0.855 257 D CB 0.238 41.035 40.800 -0.004 0.000 0.951 257 D HN 0.137 nan 8.370 nan 0.000 0.500 258 I N 0.452 121.012 120.570 -0.016 0.000 2.142 258 I HA -0.272 3.898 4.170 0.000 0.000 0.240 258 I C 2.123 178.220 176.117 -0.032 0.000 1.078 258 I CA 1.116 62.405 61.300 -0.019 0.000 1.343 258 I CB -0.342 37.648 38.000 -0.016 0.000 1.046 258 I HN 0.018 nan 8.210 nan 0.000 0.405 259 T N -0.187 114.338 114.554 -0.048 0.000 2.833 259 T HA -0.158 4.192 4.350 0.000 0.000 0.269 259 T C 1.851 176.485 174.700 -0.110 0.000 1.054 259 T CA 1.858 63.904 62.100 -0.090 0.000 1.135 259 T CB -0.283 68.519 68.868 -0.109 0.000 0.869 259 T HN 0.368 nan 8.240 nan 0.000 0.466 260 T N 1.828 116.345 114.554 -0.063 0.000 2.821 260 T HA 0.067 4.417 4.350 0.000 0.000 0.267 260 T C 1.920 176.620 174.700 -0.000 0.000 1.046 260 T CA 0.770 62.854 62.100 -0.026 0.000 1.139 260 T CB -0.307 68.571 68.868 0.017 0.000 0.871 260 T HN 0.338 nan 8.240 nan 0.000 0.454 261 I N 0.666 121.231 120.570 -0.008 0.000 2.315 261 I HA -0.114 4.056 4.170 0.000 0.000 0.248 261 I C 2.580 178.696 176.117 -0.002 0.000 1.117 261 I CA 1.135 62.437 61.300 0.002 0.000 1.404 261 I CB -0.233 37.766 38.000 -0.002 0.000 1.071 261 I HN 0.131 nan 8.210 nan 0.000 0.419 262 K N 1.151 121.536 120.400 -0.024 0.000 2.097 262 K HA -0.173 4.147 4.320 0.000 0.000 0.206 262 K C 2.155 178.740 176.600 -0.026 0.000 1.049 262 K CA 1.400 57.675 56.287 -0.019 0.000 0.933 262 K CB -0.052 32.429 32.500 -0.032 0.000 0.717 262 K HN 0.264 nan 8.250 nan 0.000 0.442 263 L N 0.705 121.862 121.223 -0.111 0.000 2.056 263 L HA -0.182 4.158 4.340 0.000 0.000 0.207 263 L C 2.303 179.180 176.870 0.012 0.000 1.078 263 L CA 0.961 55.680 54.840 -0.202 0.000 0.749 263 L CB -0.294 41.436 42.059 -0.549 0.000 0.901 263 L HN 0.185 nan 8.230 nan 0.000 0.433 264 L N -0.536 120.757 121.223 0.117 0.000 2.141 264 L HA -0.160 4.181 4.340 0.000 0.000 0.209 264 L C 2.300 179.217 176.870 0.079 0.000 1.094 264 L CA 0.721 55.657 54.840 0.159 0.000 0.763 264 L CB -0.602 41.513 42.059 0.094 0.000 0.908 264 L HN 0.317 nan 8.230 nan 0.000 0.437 265 N N 0.248 118.980 118.700 0.053 0.000 2.120 265 N HA -0.178 4.562 4.740 0.000 0.000 0.188 265 N C 1.774 177.326 175.510 0.070 0.000 1.024 265 N CA 1.221 54.298 53.050 0.045 0.000 0.852 265 N CB -0.096 38.412 38.487 0.035 0.000 1.003 265 N HN 0.402 nan 8.380 nan 0.000 0.424 266 E N -0.238 120.026 120.200 0.106 0.000 2.106 266 E HA -0.082 4.269 4.350 0.000 0.000 0.192 266 E C 1.686 178.378 176.600 0.153 0.000 0.984 266 E CA 1.311 57.822 56.400 0.184 0.000 0.806 266 E CB -0.037 29.862 29.700 0.333 0.000 0.750 266 E HN 0.323 nan 8.360 nan 0.000 0.458 267 T N 0.756 115.369 114.554 0.099 0.000 2.684 267 T HA -0.167 4.183 4.350 0.000 0.000 0.267 267 T C 1.789 176.488 174.700 -0.002 0.000 1.036 267 T CA 1.209 63.344 62.100 0.058 0.000 1.148 267 T CB -0.176 68.770 68.868 0.131 0.000 0.863 267 T HN 0.126 nan 8.240 nan 0.000 0.436 268 R N 0.931 121.434 120.500 0.005 0.000 2.083 268 R HA -0.100 4.240 4.340 0.000 0.000 0.237 268 R C 2.291 178.579 176.300 -0.019 0.000 1.137 268 R CA 1.636 57.719 56.100 -0.028 0.000 0.951 268 R CB -0.357 29.933 30.300 -0.016 0.000 0.851 268 R HN 0.380 nan 8.270 nan 0.000 0.434 269 D N 0.468 120.883 120.400 0.027 0.000 2.117 269 D HA -0.187 4.453 4.640 0.000 0.000 0.197 269 D C 1.754 178.088 176.300 0.056 0.000 0.987 269 D CA 1.172 55.201 54.000 0.048 0.000 0.829 269 D CB -0.199 40.645 40.800 0.074 0.000 0.961 269 D HN 0.056 nan 8.370 nan 0.000 0.460 270 M N 0.530 120.170 119.600 0.066 0.000 2.080 270 M HA -0.087 4.393 4.480 0.000 0.000 0.260 270 M C 1.851 178.099 176.300 -0.087 0.000 1.068 270 M CA 1.339 56.689 55.300 0.083 0.000 1.109 270 M CB -0.489 32.175 32.600 0.107 0.000 1.342 270 M HN -0.052 nan 8.290 nan 0.000 0.405 271 L N -0.556 120.462 121.223 -0.341 0.000 2.349 271 L HA -0.183 4.157 4.340 0.000 0.000 0.220 271 L C 1.482 178.224 176.870 -0.214 0.000 1.130 271 L CA 1.186 55.557 54.840 -0.782 0.000 0.791 271 L CB -0.858 40.863 42.059 -0.563 0.000 0.918 271 L HN 0.444 nan 8.230 nan 0.000 0.444 272 E N -0.466 119.720 120.200 -0.024 0.000 2.474 272 E HA 0.028 4.378 4.350 0.000 0.000 0.195 272 E C 0.784 177.465 176.600 0.135 0.000 1.039 272 E CA -0.166 56.283 56.400 0.081 0.000 0.881 272 E CB 0.449 30.180 29.700 0.051 0.000 0.970 272 E HN 0.373 nan 8.360 nan 0.000 0.486 273 S N 1.151 116.956 115.700 0.176 0.000 2.580 273 S HA 0.123 4.593 4.470 0.000 0.000 0.274 273 S C -1.504 173.232 174.600 0.225 0.000 1.329 273 S CA -1.263 57.058 58.200 0.201 0.000 1.036 273 S CB 1.157 64.503 63.200 0.244 0.000 0.919 273 S HN -0.147 nan 8.310 nan 0.000 0.515 274 P HA -0.081 nan 4.420 nan 0.000 0.217 274 P C 0.615 177.984 177.300 0.114 0.000 1.150 274 P CA 1.137 64.311 63.100 0.123 0.000 0.832 274 P CB -0.067 31.687 31.700 0.091 0.000 0.787 275 D N -0.600 119.899 120.400 0.165 0.000 2.123 275 D HA -0.165 4.476 4.640 0.000 0.000 0.196 275 D C 1.801 178.119 176.300 0.029 0.000 0.992 275 D CA 0.930 55.034 54.000 0.172 0.000 0.833 275 D CB -1.036 39.965 40.800 0.335 0.000 0.954 275 D HN 0.183 nan 8.370 nan 0.000 0.455 276 F N 1.220 121.173 119.950 0.005 0.000 2.186 276 F HA -0.164 4.363 4.527 0.001 0.000 0.299 276 F C 2.457 178.134 175.800 -0.204 0.000 1.090 276 F CA 1.511 59.352 58.000 -0.266 0.000 1.307 276 F CB -0.214 38.824 39.000 0.064 0.000 1.019 276 F HN -0.134 nan 8.300 nan 0.000 0.489 277 S N -0.789 114.881 115.700 -0.051 0.000 2.383 277 S HA -0.174 4.296 4.470 0.000 0.000 0.227 277 S C 2.018 176.503 174.600 -0.191 0.000 1.026 277 S CA 1.918 60.058 58.200 -0.099 0.000 0.981 277 S CB -0.780 62.472 63.200 0.088 0.000 0.818 277 S HN 0.523 nan 8.310 nan 0.000 0.472 278 T N 1.585 116.045 114.554 -0.156 0.000 2.708 278 T HA -0.040 4.310 4.350 0.000 0.000 0.266 278 T C 1.781 176.351 174.700 -0.217 0.000 1.037 278 T CA 1.630 63.650 62.100 -0.134 0.000 1.146 278 T CB -0.412 68.413 68.868 -0.072 0.000 0.865 278 T HN 0.291 nan 8.240 nan 0.000 0.435 279 V N 1.285 120.968 119.914 -0.385 0.000 2.548 279 V HA -0.022 4.098 4.120 0.000 0.000 0.249 279 V C 2.292 178.148 176.094 -0.397 0.000 1.055 279 V CA 0.924 62.979 62.300 -0.409 0.000 1.065 279 V CB -0.486 30.953 31.823 -0.639 0.000 0.681 279 V HN 0.314 nan 8.190 nan 0.000 0.462 280 L N 0.835 121.726 121.223 -0.554 0.000 2.109 280 L HA -0.053 4.287 4.340 0.000 0.000 0.207 280 L C 2.094 178.860 176.870 -0.173 0.000 1.086 280 L CA 1.819 56.416 54.840 -0.406 0.000 0.760 280 L CB -0.955 40.767 42.059 -0.561 0.000 0.910 280 L HN 0.273 nan 8.230 nan 0.000 0.437 281 N N -0.735 117.878 118.700 -0.145 0.000 2.069 281 N HA -0.162 4.579 4.740 0.000 0.000 0.191 281 N C 1.734 177.224 175.510 -0.034 0.000 1.031 281 N CA 1.915 54.934 53.050 -0.051 0.000 0.852 281 N CB -0.826 37.639 38.487 -0.036 0.000 1.018 281 N HN 0.365 nan 8.380 nan 0.000 0.423 282 T N 0.574 115.092 114.554 -0.060 0.000 2.665 282 T HA -0.152 4.198 4.350 0.000 0.000 0.268 282 T C 2.186 176.886 174.700 0.001 0.000 1.035 282 T CA 1.324 63.407 62.100 -0.029 0.000 1.151 282 T CB -0.614 68.228 68.868 -0.043 0.000 0.862 282 T HN 0.341 nan 8.240 nan 0.000 0.438 283 C N 0.875 120.165 119.300 -0.017 0.000 2.432 283 C HA 0.060 4.520 4.460 0.000 0.000 0.277 283 C C 2.727 177.778 174.990 0.101 0.000 1.249 283 C CA 0.264 59.310 59.018 0.047 0.000 1.725 283 C CB -1.479 26.259 27.740 -0.003 0.000 2.028 283 C HN 0.508 nan 8.230 nan 0.000 0.477 284 L N 1.214 122.459 121.223 0.037 0.000 2.012 284 L HA -0.189 4.151 4.340 0.000 0.000 0.210 284 L C 2.447 179.375 176.870 0.096 0.000 1.073 284 L CA 1.554 56.407 54.840 0.022 0.000 0.748 284 L CB -0.844 41.237 42.059 0.036 0.000 0.891 284 L HN 0.375 nan 8.230 nan 0.000 0.431 285 N N 0.281 119.030 118.700 0.082 0.000 2.036 285 N HA -0.195 4.545 4.740 0.000 0.000 0.195 285 N C 1.881 177.427 175.510 0.061 0.000 1.037 285 N CA 1.457 54.554 53.050 0.078 0.000 0.855 285 N CB -0.298 38.212 38.487 0.039 0.000 1.033 285 N HN 0.286 nan 8.380 nan 0.000 0.423 286 R N -0.272 120.265 120.500 0.062 0.000 2.148 286 R HA 0.027 4.367 4.340 0.000 0.000 0.227 286 R C 2.168 178.446 176.300 -0.036 0.000 1.103 286 R CA 1.044 57.188 56.100 0.074 0.000 0.983 286 R CB -0.409 29.984 30.300 0.156 0.000 0.874 286 R HN 0.263 nan 8.270 nan 0.000 0.451 287 G N 0.076 108.759 108.800 -0.196 0.000 2.403 287 G HA2 -0.196 3.765 3.960 0.000 0.000 0.216 287 G HA3 -0.196 3.765 3.960 0.000 0.000 0.216 287 G C 1.033 175.460 174.900 -0.788 0.000 1.154 287 G CA 0.239 44.758 45.100 -0.968 0.000 0.784 287 G HN 0.145 nan 8.290 nan 0.000 0.538 288 F N 1.523 121.280 119.950 -0.322 0.000 2.335 288 F HA 0.104 4.632 4.527 0.001 0.000 0.296 288 F C 2.961 178.656 175.800 -0.176 0.000 1.091 288 F CA 0.974 58.830 58.000 -0.238 0.000 1.399 288 F CB -0.142 38.746 39.000 -0.186 0.000 1.067 288 F HN 0.045 nan 8.300 nan 0.000 0.520 289 S N -0.076 115.637 115.700 0.021 0.000 2.370 289 S HA -0.240 4.230 4.470 0.000 0.000 0.226 289 S C 2.080 176.647 174.600 -0.055 0.000 1.033 289 S CA 1.396 59.590 58.200 -0.010 0.000 1.011 289 S CB -0.293 62.904 63.200 -0.004 0.000 0.852 289 S HN 0.181 nan 8.310 nan 0.000 0.457 290 R N 1.274 121.697 120.500 -0.129 0.000 2.081 290 R HA 0.032 4.372 4.340 0.000 0.000 0.235 290 R C 2.107 178.319 176.300 -0.148 0.000 1.131 290 R CA 0.994 57.005 56.100 -0.148 0.000 0.960 290 R CB -0.983 29.166 30.300 -0.252 0.000 0.856 290 R HN 0.354 nan 8.270 nan 0.000 0.436 291 L N 0.056 121.153 121.223 -0.210 0.000 2.043 291 L HA -0.129 4.211 4.340 0.000 0.000 0.212 291 L C 1.962 178.804 176.870 -0.046 0.000 1.075 291 L CA 1.714 56.467 54.840 -0.145 0.000 0.752 291 L CB -0.702 41.262 42.059 -0.158 0.000 0.891 291 L HN 0.345 nan 8.230 nan 0.000 0.432 292 L N -0.742 120.467 121.223 -0.024 0.000 2.072 292 L HA -0.156 4.184 4.340 0.000 0.000 0.205 292 L C 2.044 178.913 176.870 -0.001 0.000 1.079 292 L CA 1.719 56.553 54.840 -0.011 0.000 0.752 292 L CB -0.835 41.213 42.059 -0.019 0.000 0.906 292 L HN 0.292 nan 8.230 nan 0.000 0.436 293 D N -0.438 119.958 120.400 -0.008 0.000 2.123 293 D HA -0.177 4.463 4.640 0.000 0.000 0.196 293 D C 1.878 178.202 176.300 0.041 0.000 0.992 293 D CA 1.103 55.106 54.000 0.005 0.000 0.833 293 D CB -0.358 40.437 40.800 -0.009 0.000 0.954 293 D HN 0.332 nan 8.370 nan 0.000 0.455 294 N N 0.051 118.777 118.700 0.044 0.000 2.149 294 N HA -0.098 4.642 4.740 0.000 0.000 0.188 294 N C 1.782 177.437 175.510 0.241 0.000 1.019 294 N CA 0.793 53.904 53.050 0.101 0.000 0.857 294 N CB -0.182 38.348 38.487 0.072 0.000 0.997 294 N HN 0.322 nan 8.380 nan 0.000 0.426 295 M N -0.235 119.507 119.600 0.237 0.000 2.476 295 M HA 0.158 4.638 4.480 0.000 0.000 0.262 295 M C 2.039 178.667 176.300 0.546 0.000 1.111 295 M CA 0.213 55.769 55.300 0.427 0.000 1.127 295 M CB 0.051 32.807 32.600 0.260 0.000 1.376 295 M HN 0.051 nan 8.290 nan 0.000 0.465 296 A N 0.784 123.766 122.820 0.270 0.000 1.986 296 A HA -0.249 4.071 4.320 0.000 0.000 0.220 296 A C 1.918 179.661 177.584 0.265 0.000 1.171 296 A CA 2.207 54.370 52.037 0.210 0.000 0.640 296 A CB -0.733 18.304 19.000 0.063 0.000 0.811 296 A HN 0.553 nan 8.150 nan 0.000 0.451 297 E N -1.278 119.009 120.200 0.144 0.000 2.265 297 E HA -0.136 4.214 4.350 0.000 0.000 0.196 297 E C 1.123 177.623 176.600 -0.167 0.000 0.996 297 E CA 1.066 57.414 56.400 -0.087 0.000 0.832 297 E CB -0.250 29.280 29.700 -0.284 0.000 0.756 297 E HN 0.708 nan 8.360 nan 0.000 0.491 298 F N -1.076 118.950 119.950 0.128 0.000 2.743 298 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 298 F C 0.204 175.918 175.800 -0.144 0.000 1.131 298 F CA 0.063 58.049 58.000 -0.023 0.000 1.426 298 F CB 0.317 39.260 39.000 -0.094 0.000 1.116 298 F HN -0.083 nan 8.300 nan 0.000 0.583 299 F N 1.661 121.702 119.950 0.152 0.000 2.441 299 F HA 0.413 4.940 4.527 0.000 0.000 0.337 299 F C 0.526 176.353 175.800 0.045 0.000 1.182 299 F CA -0.466 57.590 58.000 0.093 0.000 1.279 299 F CB -0.158 38.892 39.000 0.084 0.000 1.614 299 F HN -0.251 nan 8.300 nan 0.000 0.574 319 S N 4.167 119.962 115.700 0.159 0.000 2.568 319 S HA 0.912 5.382 4.470 0.000 0.000 0.293 319 S C -1.200 173.462 174.600 0.104 0.000 1.089 319 S CA -0.815 57.503 58.200 0.197 0.000 0.945 319 S CB 1.981 65.251 63.200 0.118 0.000 1.077 319 S HN 0.760 nan 8.310 nan 0.000 0.485 320 L N 1.234 122.515 121.223 0.097 0.000 2.342 320 L HA 0.587 4.928 4.340 0.000 0.000 0.271 320 L C -2.644 174.245 176.870 0.031 0.000 1.008 320 L CA -2.841 51.984 54.840 -0.025 0.000 0.818 320 L CB 2.131 44.065 42.059 -0.209 0.000 1.296 320 L HN 0.423 nan 8.230 nan 0.000 0.427 321 P HA -0.045 nan 4.420 nan 0.000 0.265 321 P C 0.499 177.831 177.300 0.053 0.000 1.193 321 P CA -0.265 62.843 63.100 0.014 0.000 0.765 321 P CB 0.624 32.308 31.700 -0.027 0.000 0.823 322 L N 4.520 125.801 121.223 0.096 0.000 2.129 322 L HA -0.228 4.112 4.340 0.000 0.000 0.212 322 L C 2.060 179.012 176.870 0.137 0.000 1.087 322 L CA 2.343 57.268 54.840 0.142 0.000 0.757 322 L CB -1.502 40.631 42.059 0.123 0.000 0.896 322 L HN 0.427 nan 8.230 nan 0.000 0.434 323 A N -0.930 121.921 122.820 0.052 0.000 1.972 323 A HA -0.169 4.152 4.320 0.000 0.000 0.219 323 A C 2.201 179.842 177.584 0.095 0.000 1.169 323 A CA 1.576 53.631 52.037 0.029 0.000 0.635 323 A CB -0.444 18.406 19.000 -0.251 0.000 0.810 323 A HN 0.444 nan 8.150 nan 0.000 0.446 324 K N -0.497 119.925 120.400 0.036 0.000 2.296 324 K HA 0.144 4.465 4.320 0.000 0.000 0.200 324 K C 1.624 178.221 176.600 -0.006 0.000 1.048 324 K CA 0.678 56.973 56.287 0.013 0.000 0.966 324 K CB -0.210 32.266 32.500 -0.039 0.000 0.754 324 K HN 0.604 nan 8.250 nan 0.000 0.466 325 I N 0.710 121.309 120.570 0.048 0.000 2.406 325 I HA -0.174 3.996 4.170 0.000 0.000 0.249 325 I C 2.153 178.304 176.117 0.057 0.000 1.122 325 I CA 0.559 61.893 61.300 0.056 0.000 1.431 325 I CB -0.214 37.913 38.000 0.212 0.000 1.087 325 I HN -0.019 nan 8.210 nan 0.000 0.424 326 I N 1.688 122.368 120.570 0.182 0.000 2.113 326 I HA -0.258 3.912 4.170 0.000 0.000 0.242 326 I C -0.336 175.795 176.117 0.023 0.000 1.064 326 I CA 1.943 63.355 61.300 0.187 0.000 1.320 326 I CB -1.709 36.482 38.000 0.318 0.000 1.028 326 I HN 0.203 nan 8.210 nan 0.000 0.406 327 P HA -0.089 nan 4.420 nan 0.000 0.223 327 P C 1.789 178.996 177.300 -0.156 0.000 1.151 327 P CA 1.486 64.558 63.100 -0.046 0.000 0.787 327 P CB -0.048 31.653 31.700 0.001 0.000 0.788 328 I N -0.726 119.689 120.570 -0.259 0.000 2.233 328 I HA -0.162 4.009 4.170 0.000 0.000 0.243 328 I C 2.477 178.388 176.117 -0.344 0.000 1.093 328 I CA 1.095 62.097 61.300 -0.496 0.000 1.380 328 I CB -0.747 36.862 38.000 -0.651 0.000 1.067 328 I HN -0.215 nan 8.210 nan 0.000 0.413 329 V N 1.097 120.834 119.914 -0.294 0.000 2.343 329 V HA -0.293 3.828 4.120 0.000 0.000 0.247 329 V C 2.220 178.164 176.094 -0.250 0.000 1.051 329 V CA 2.288 64.381 62.300 -0.345 0.000 1.036 329 V CB -0.966 30.461 31.823 -0.660 0.000 0.654 329 V HN 0.476 nan 8.190 nan 0.000 0.451 330 N N 0.996 119.587 118.700 -0.182 0.000 2.192 330 N HA -0.138 4.602 4.740 0.000 0.000 0.188 330 N C 1.678 177.127 175.510 -0.103 0.000 1.013 330 N CA 1.643 54.620 53.050 -0.120 0.000 0.863 330 N CB -0.417 38.025 38.487 -0.075 0.000 0.990 330 N HN 0.443 nan 8.380 nan 0.000 0.430 331 G N -1.087 107.670 108.800 -0.073 0.000 2.712 331 G HA2 -0.106 3.854 3.960 0.000 0.000 0.212 331 G HA3 -0.106 3.854 3.960 0.000 0.000 0.212 331 G C 1.264 176.179 174.900 0.026 0.000 1.142 331 G CA -0.074 45.053 45.100 0.044 0.000 0.789 331 G HN 0.222 nan 8.290 nan 0.000 0.535 332 Q N 0.185 119.945 119.800 -0.068 0.000 2.226 332 Q HA -0.043 4.298 4.340 0.000 0.000 0.204 332 Q C 2.343 178.297 176.000 -0.076 0.000 0.975 332 Q CA 0.568 56.336 55.803 -0.058 0.000 0.866 332 Q CB -0.245 28.430 28.738 -0.106 0.000 0.915 332 Q HN 0.661 nan 8.270 nan 0.000 0.440 333 I N 0.532 121.003 120.570 -0.166 0.000 2.315 333 I HA -0.315 3.856 4.170 0.000 0.000 0.251 333 I C 1.850 177.863 176.117 -0.173 0.000 1.125 333 I CA 1.328 62.505 61.300 -0.206 0.000 1.392 333 I CB -0.012 37.808 38.000 -0.300 0.000 1.065 333 I HN 0.226 nan 8.210 nan 0.000 0.424 334 H N -0.205 118.859 119.070 -0.011 0.000 2.457 334 H HA -0.068 4.488 4.556 0.000 0.000 0.294 334 H C 2.536 177.869 175.328 0.008 0.000 1.064 334 H CA 1.538 57.582 56.048 -0.007 0.000 1.330 334 H CB -0.104 29.657 29.762 -0.002 0.000 1.395 334 H HN 0.527 nan 8.280 nan 0.000 0.541 335 S N -0.127 115.669 115.700 0.160 0.000 2.460 335 S HA -0.009 4.462 4.470 0.000 0.000 0.226 335 S C 2.205 176.926 174.600 0.202 0.000 1.057 335 S CA 0.449 58.787 58.200 0.230 0.000 0.948 335 S CB -0.507 62.847 63.200 0.256 0.000 0.822 335 S HN 0.056 nan 8.310 nan 0.000 0.512 336 V N 1.386 121.353 119.914 0.088 0.000 2.490 336 V HA -0.084 4.036 4.120 0.000 0.000 0.250 336 V C 1.516 177.684 176.094 0.123 0.000 1.061 336 V CA 1.310 63.656 62.300 0.075 0.000 1.064 336 V CB -0.883 30.897 31.823 -0.072 0.000 0.670 336 V HN 0.710 nan 8.190 nan 0.000 0.461 337 C N 0.237 119.569 119.300 0.054 0.000 2.422 337 C HA 0.445 4.905 4.460 0.000 0.000 0.301 337 C C 1.095 176.085 174.990 0.000 0.000 1.444 337 C CA -0.799 58.236 59.018 0.029 0.000 1.771 337 C CB -1.248 26.489 27.740 -0.005 0.000 2.834 337 C HN 0.419 nan 8.230 nan 0.000 0.545 338 S N 0.496 116.183 115.700 -0.020 0.000 2.554 338 S HA 0.251 4.721 4.470 0.000 0.000 0.278 338 S C 0.887 175.420 174.600 -0.111 0.000 1.242 338 S CA -0.242 57.870 58.200 -0.147 0.000 1.051 338 S CB 0.889 63.792 63.200 -0.494 0.000 0.986 338 S HN 0.581 nan 8.310 nan 0.000 0.502 339 E N 1.750 121.885 120.200 -0.108 0.000 2.285 339 E HA 0.062 4.413 4.350 0.000 0.000 0.194 339 E C 0.592 177.152 176.600 -0.066 0.000 0.997 339 E CA 0.352 56.711 56.400 -0.069 0.000 0.845 339 E CB -0.330 29.339 29.700 -0.052 0.000 0.782 339 E HN 0.592 nan 8.360 nan 0.000 0.491 340 T N 3.831 118.309 114.554 -0.128 0.000 2.934 340 T HA 0.006 4.356 4.350 0.000 0.000 0.321 340 T C -2.228 172.520 174.700 0.080 0.000 1.080 340 T CA -0.757 61.307 62.100 -0.060 0.000 1.132 340 T CB 0.128 68.897 68.868 -0.165 0.000 1.039 340 T HN 0.027 nan 8.240 nan 0.000 0.543 341 P HA 0.156 nan 4.420 nan 0.000 0.272 341 P C 0.349 177.738 177.300 0.149 0.000 1.223 341 P CA -0.143 63.014 63.100 0.096 0.000 0.784 341 P CB 0.493 32.223 31.700 0.049 0.000 0.923 342 S N -2.469 113.277 115.700 0.077 0.000 2.929 342 S HA -0.163 4.307 4.470 0.000 0.000 0.271 342 S C 0.704 175.293 174.600 -0.019 0.000 1.295 342 S CA 0.958 59.170 58.200 0.020 0.000 1.277 342 S CB -2.076 61.114 63.200 -0.017 0.000 1.557 342 S HN 0.668 nan 8.310 nan 0.000 0.666 343 H N -1.127 117.962 119.070 0.031 0.000 2.497 343 H HA 0.321 4.877 4.556 0.000 0.000 0.348 343 H C 1.141 176.521 175.328 0.086 0.000 1.335 343 H CA -0.097 55.991 56.048 0.065 0.000 1.395 343 H CB 0.200 29.997 29.762 0.058 0.000 1.658 343 H HN 0.150 nan 8.280 nan 0.000 0.613 344 F N 1.246 121.256 119.950 0.100 0.000 2.134 344 F HA -0.190 4.338 4.527 0.001 0.000 0.299 344 F C 1.962 177.768 175.800 0.009 0.000 1.097 344 F CA 1.110 59.121 58.000 0.017 0.000 1.264 344 F CB -0.649 38.341 39.000 -0.017 0.000 1.001 344 F HN 0.169 nan 8.300 nan 0.000 0.479 345 V N 0.751 120.561 119.914 -0.174 0.000 2.343 345 V HA -0.301 3.819 4.120 0.000 0.000 0.247 345 V C 2.458 178.416 176.094 -0.227 0.000 1.051 345 V CA 2.129 64.257 62.300 -0.287 0.000 1.036 345 V CB -0.774 30.983 31.823 -0.110 0.000 0.654 345 V HN 0.381 nan 8.190 nan 0.000 0.451 346 Q N -0.483 119.254 119.800 -0.105 0.000 2.170 346 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 346 Q C 2.000 177.941 176.000 -0.098 0.000 0.976 346 Q CA 1.468 57.226 55.803 -0.076 0.000 0.858 346 Q CB -0.386 28.343 28.738 -0.014 0.000 0.907 346 Q HN 0.657 nan 8.270 nan 0.000 0.433 347 D N 0.730 121.061 120.400 -0.116 0.000 2.178 347 D HA -0.089 4.552 4.640 0.000 0.000 0.201 347 D C 2.030 178.230 176.300 -0.167 0.000 0.980 347 D CA 0.687 54.625 54.000 -0.103 0.000 0.842 347 D CB -0.031 40.749 40.800 -0.034 0.000 0.948 347 D HN 0.230 nan 8.370 nan 0.000 0.472 348 L N 0.157 121.188 121.223 -0.319 0.000 2.109 348 L HA -0.063 4.277 4.340 0.000 0.000 0.207 348 L C 2.425 179.206 176.870 -0.149 0.000 1.086 348 L CA 0.513 55.185 54.840 -0.280 0.000 0.760 348 L CB -0.224 41.577 42.059 -0.429 0.000 0.910 348 L HN 0.017 nan 8.230 nan 0.000 0.437 349 L N -0.518 120.623 121.223 -0.136 0.000 2.217 349 L HA -0.099 4.241 4.340 0.000 0.000 0.211 349 L C 2.186 179.020 176.870 -0.059 0.000 1.107 349 L CA 1.433 56.223 54.840 -0.084 0.000 0.783 349 L CB -0.510 41.500 42.059 -0.082 0.000 0.919 349 L HN 0.394 nan 8.230 nan 0.000 0.442 350 T N -4.107 110.413 114.554 -0.057 0.000 3.134 350 T HA 0.181 4.531 4.350 0.000 0.000 0.260 350 T C 0.534 175.222 174.700 -0.020 0.000 1.027 350 T CA -0.284 61.795 62.100 -0.034 0.000 0.913 350 T CB 0.016 68.865 68.868 -0.031 0.000 1.046 350 T HN 0.012 nan 8.240 nan 0.000 0.553 351 M N 2.304 121.890 119.600 -0.024 0.000 2.194 351 M HA 0.265 4.745 4.480 0.000 0.000 0.347 351 M C 1.381 177.693 176.300 0.019 0.000 1.439 351 M CA -0.109 55.186 55.300 -0.008 0.000 1.131 351 M CB 0.813 33.399 32.600 -0.024 0.000 1.733 351 M HN 0.243 nan 8.290 nan 0.000 0.467 352 E N 2.410 122.626 120.200 0.027 0.000 2.204 352 E HA -0.240 4.110 4.350 0.000 0.000 0.195 352 E C 1.173 177.812 176.600 0.064 0.000 0.990 352 E CA 1.526 57.955 56.400 0.047 0.000 0.821 352 E CB 0.342 30.065 29.700 0.039 0.000 0.750 352 E HN 0.807 nan 8.360 nan 0.000 0.477 353 Q N -0.489 119.341 119.800 0.051 0.000 2.124 353 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 353 Q C 2.091 178.152 176.000 0.101 0.000 0.977 353 Q CA 1.318 57.157 55.803 0.061 0.000 0.850 353 Q CB 0.102 28.858 28.738 0.029 0.000 0.901 353 Q HN 0.166 nan 8.270 nan 0.000 0.429 354 V N 0.059 120.030 119.914 0.094 0.000 2.488 354 V HA -0.217 3.903 4.120 0.000 0.000 0.246 354 V C 2.163 178.398 176.094 0.234 0.000 1.046 354 V CA 1.635 64.029 62.300 0.157 0.000 1.053 354 V CB -0.430 31.444 31.823 0.085 0.000 0.679 354 V HN 0.242 nan 8.190 nan 0.000 0.458 355 K N -0.007 120.501 120.400 0.180 0.000 2.057 355 K HA -0.229 4.091 4.320 0.000 0.000 0.207 355 K C 1.818 178.553 176.600 0.225 0.000 1.049 355 K CA 2.032 58.465 56.287 0.243 0.000 0.931 355 K CB -0.761 31.852 32.500 0.188 0.000 0.714 355 K HN 0.666 nan 8.250 nan 0.000 0.440 356 D N -0.551 119.940 120.400 0.151 0.000 2.117 356 D HA -0.053 4.587 4.640 0.000 0.000 0.197 356 D C 1.629 177.990 176.300 0.102 0.000 0.987 356 D CA 1.469 55.522 54.000 0.087 0.000 0.829 356 D CB -0.434 40.417 40.800 0.085 0.000 0.961 356 D HN 0.443 nan 8.370 nan 0.000 0.460 357 F N 1.664 121.643 119.950 0.048 0.000 2.102 357 F HA -0.120 4.407 4.527 0.001 0.000 0.298 357 F C 2.155 178.012 175.800 0.095 0.000 1.105 357 F CA 1.659 59.700 58.000 0.068 0.000 1.239 357 F CB -0.427 38.620 39.000 0.078 0.000 0.991 357 F HN -0.057 nan 8.300 nan 0.000 0.474 358 A N 0.579 123.407 122.820 0.013 0.000 1.940 358 A HA -0.066 4.254 4.320 0.000 0.000 0.219 358 A C 2.411 179.956 177.584 -0.065 0.000 1.176 358 A CA 1.861 53.902 52.037 0.006 0.000 0.631 358 A CB -1.590 17.605 19.000 0.325 0.000 0.814 358 A HN 0.563 nan 8.150 nan 0.000 0.446 359 A N 0.024 122.661 122.820 -0.305 0.000 1.898 359 A HA -0.180 4.140 4.320 0.000 0.000 0.216 359 A C 1.897 179.250 177.584 -0.386 0.000 1.181 359 A CA 1.785 53.310 52.037 -0.853 0.000 0.620 359 A CB -0.723 17.747 19.000 -0.884 0.000 0.819 359 A HN 0.646 nan 8.150 nan 0.000 0.442 360 N N -0.385 118.171 118.700 -0.240 0.000 2.188 360 N HA -0.098 4.642 4.740 0.000 0.000 0.184 360 N C 1.515 176.949 175.510 -0.126 0.000 1.018 360 N CA 1.336 54.292 53.050 -0.155 0.000 0.858 360 N CB -0.194 38.237 38.487 -0.093 0.000 0.989 360 N HN 0.226 nan 8.380 nan 0.000 0.426 361 V N 0.183 119.981 119.914 -0.192 0.000 2.255 361 V HA -0.274 3.846 4.120 0.000 0.000 0.247 361 V C 1.792 177.957 176.094 0.119 0.000 1.051 361 V CA 1.628 63.897 62.300 -0.052 0.000 1.018 361 V CB -0.690 31.005 31.823 -0.213 0.000 0.641 361 V HN 0.392 nan 8.190 nan 0.000 0.445 362 Y N 0.909 121.165 120.300 -0.074 0.000 2.207 362 Y HA -0.268 4.283 4.550 0.000 0.000 0.287 362 Y C 2.652 178.493 175.900 -0.098 0.000 1.156 362 Y CA 2.314 60.389 58.100 -0.041 0.000 1.182 362 Y CB -0.133 38.306 38.460 -0.035 0.000 0.979 362 Y HN 0.406 nan 8.280 nan 0.000 0.521 363 E N -0.238 119.907 120.200 -0.092 0.000 2.047 363 E HA -0.193 4.157 4.350 0.000 0.000 0.191 363 E C 2.312 178.784 176.600 -0.215 0.000 0.987 363 E CA 1.032 57.316 56.400 -0.193 0.000 0.799 363 E CB -0.327 29.290 29.700 -0.138 0.000 0.752 363 E HN 0.518 nan 8.360 nan 0.000 0.449 364 A N 0.267 122.996 122.820 -0.151 0.000 1.908 364 A HA -0.154 4.166 4.320 0.000 0.000 0.218 364 A C 1.802 179.146 177.584 -0.401 0.000 1.181 364 A CA 1.292 53.181 52.037 -0.245 0.000 0.627 364 A CB -0.784 18.080 19.000 -0.227 0.000 0.818 364 A HN 0.383 nan 8.150 nan 0.000 0.445 365 F N 0.329 120.093 119.950 -0.311 0.000 2.789 365 F HA 0.018 4.545 4.527 0.000 0.000 0.300 365 F C 2.307 177.785 175.800 -0.537 0.000 1.132 365 F CA 0.956 58.701 58.000 -0.425 0.000 1.404 365 F CB 0.277 39.065 39.000 -0.354 0.000 1.114 365 F HN 0.310 nan 8.300 nan 0.000 0.584 366 S N -1.864 113.585 115.700 -0.418 0.000 2.540 366 S HA 0.074 4.544 4.470 0.000 0.000 0.218 366 S C 0.701 175.135 174.600 -0.277 0.000 0.977 366 S CA -0.081 57.845 58.200 -0.456 0.000 0.918 366 S CB -0.903 61.734 63.200 -0.939 0.000 0.806 366 S HN 0.147 nan 8.310 nan 0.000 0.496 367 T N 0.474 114.873 114.554 -0.259 0.000 2.795 367 T HA 0.758 5.108 4.350 0.000 0.000 0.282 367 T C -0.894 173.715 174.700 -0.152 0.000 0.980 367 T CA -0.985 61.013 62.100 -0.171 0.000 1.012 367 T CB 0.615 69.385 68.868 -0.163 0.000 0.936 367 T HN 0.271 nan 8.240 nan 0.000 0.457 368 P HA 0.000 nan 4.420 nan 0.000 0.216 368 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 368 P CB 0.000 31.675 31.700 -0.042 0.000 0.726