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 3gh8_1_G DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV H 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.629 174.600 0.048 0.000 1.055 66 S CA 0.000 58.222 58.200 0.037 0.000 1.107 66 S CB 0.000 63.217 63.200 0.028 0.000 0.593 67 V N 1.389 121.335 119.914 0.053 0.000 4.850 67 V HA 0.946 5.066 4.120 -0.000 0.000 0.283 67 V C -0.495 175.669 176.094 0.116 0.000 1.437 67 V CA 0.167 62.517 62.300 0.084 0.000 0.825 67 V CB 0.761 32.621 31.823 0.061 0.000 1.338 67 V HN 0.909 nan 8.190 nan 0.000 0.445 68 E N -0.165 120.163 120.200 0.212 0.000 7.496 68 E HA -0.026 4.324 4.350 -0.000 0.000 0.207 68 E C -1.439 175.324 176.600 0.271 0.000 0.884 68 E CA 0.030 56.548 56.400 0.196 0.000 1.689 68 E CB -1.829 27.924 29.700 0.088 0.000 0.893 68 E HN 0.833 nan 8.360 nan 0.000 0.267 69 H N 4.707 123.778 119.070 0.001 0.000 2.689 69 H HA 0.638 5.193 4.556 -0.000 0.000 0.346 69 H C -0.017 175.320 175.328 0.015 0.000 1.037 69 H CA -0.626 55.424 56.048 0.003 0.000 1.234 69 H CB 1.343 31.105 29.762 -0.001 0.000 1.572 69 H HN 0.543 nan 8.280 nan 0.000 0.524 70 I N 0.599 121.223 120.570 0.090 0.000 2.562 70 I HA 0.545 4.715 4.170 -0.000 0.000 0.301 70 I C -2.322 173.849 176.117 0.091 0.000 1.003 70 I CA -2.354 58.990 61.300 0.073 0.000 1.127 70 I CB 1.388 39.414 38.000 0.044 0.000 1.304 70 I HN 0.268 nan 8.210 nan 0.000 0.446 71 P HA 0.049 nan 4.420 nan 0.000 0.264 71 P C -1.088 176.289 177.300 0.129 0.000 1.179 71 P CA 0.295 63.447 63.100 0.088 0.000 0.763 71 P CB 0.129 31.855 31.700 0.043 0.000 0.806 72 F N 2.484 122.436 119.950 0.004 0.000 2.410 72 F HA 0.367 4.893 4.527 -0.000 0.000 0.349 72 F C 0.060 175.870 175.800 0.017 0.000 1.117 72 F CA -0.608 57.394 58.000 0.003 0.000 1.104 72 F CB 0.792 39.787 39.000 -0.008 0.000 1.122 72 F HN 0.276 nan 8.300 nan 0.000 0.483 73 S N 5.854 121.010 115.700 -0.906 0.000 2.442 73 S HA 0.336 4.806 4.470 -0.000 0.000 0.297 73 S C -0.914 173.115 174.600 -0.952 0.000 1.131 73 S CA -0.606 57.186 58.200 -0.680 0.000 1.092 73 S CB 0.877 63.854 63.200 -0.372 0.000 0.998 73 S HN 0.845 nan 8.310 nan 0.000 0.478 74 H N 2.107 120.792 119.070 -0.642 0.000 2.823 74 H HA 0.243 4.799 4.556 -0.000 0.000 0.332 74 H C -0.516 174.643 175.328 -0.283 0.000 0.980 74 H CA -0.293 55.481 56.048 -0.457 0.000 1.286 74 H CB 1.591 31.201 29.762 -0.253 0.000 1.541 74 H HN 0.757 nan 8.280 nan 0.000 0.521 75 T N 5.347 119.466 114.554 -0.726 0.000 3.333 75 T HA 0.005 4.355 4.350 -0.000 0.000 0.240 75 T C 0.336 174.377 174.700 -1.099 0.000 0.961 75 T CA -0.234 61.418 62.100 -0.747 0.000 1.215 75 T CB -0.731 67.808 68.868 -0.549 0.000 1.031 75 T HN 0.503 nan 8.240 nan 0.000 0.709 76 R N 3.737 123.793 120.500 -0.739 0.000 2.340 76 R HA 0.344 4.684 4.340 -0.000 0.000 0.300 76 R C -0.825 175.236 176.300 -0.398 0.000 1.069 76 R CA -0.485 55.328 56.100 -0.479 0.000 0.984 76 R CB 0.459 30.682 30.300 -0.129 0.000 1.003 76 R HN 0.619 nan 8.270 nan 0.000 0.459 77 Y N 4.402 124.667 120.300 -0.059 0.000 2.387 77 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 77 Y C -1.562 174.333 175.900 -0.008 0.000 1.133 77 Y CA -2.592 55.487 58.100 -0.035 0.000 1.152 77 Y CB 0.555 38.998 38.460 -0.029 0.000 1.215 77 Y HN 0.562 nan 8.280 nan 0.000 0.466 78 P HA 0.003 nan 4.420 nan 0.000 0.270 78 P C 0.312 177.668 177.300 0.094 0.000 1.227 78 P CA -0.015 63.141 63.100 0.092 0.000 0.788 78 P CB 0.761 32.500 31.700 0.065 0.000 0.926 79 E N 0.298 120.536 120.200 0.064 0.000 2.118 79 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 79 E C 1.673 178.298 176.600 0.040 0.000 0.992 79 E CA 1.152 57.585 56.400 0.054 0.000 0.804 79 E CB -0.085 29.638 29.700 0.039 0.000 0.741 79 E HN 0.421 nan 8.360 nan 0.000 0.458 80 Q N 1.317 121.136 119.800 0.031 0.000 2.020 80 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 80 Q C 1.854 177.855 176.000 0.002 0.000 0.982 80 Q CA 1.730 57.542 55.803 0.016 0.000 0.838 80 Q CB -0.199 28.546 28.738 0.012 0.000 0.899 80 Q HN 0.276 nan 8.270 nan 0.000 0.423 81 E N -0.881 119.317 120.200 -0.002 0.000 2.077 81 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 81 E C 2.002 178.544 176.600 -0.096 0.000 0.989 81 E CA 1.202 57.565 56.400 -0.062 0.000 0.800 81 E CB -0.094 29.563 29.700 -0.072 0.000 0.746 81 E HN 0.419 nan 8.360 nan 0.000 0.452 82 M N -0.198 119.394 119.600 -0.014 0.000 2.082 82 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 82 M C 2.495 178.800 176.300 0.009 0.000 1.069 82 M CA 1.526 56.840 55.300 0.024 0.000 1.102 82 M CB -0.261 32.396 32.600 0.095 0.000 1.336 82 M HN 0.005 nan 8.290 nan 0.000 0.404 83 R N -0.451 120.057 120.500 0.013 0.000 2.115 83 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 83 R C 2.042 178.347 176.300 0.009 0.000 1.111 83 R CA 1.121 57.230 56.100 0.015 0.000 0.976 83 R CB 0.112 30.422 30.300 0.015 0.000 0.870 83 R HN 0.288 nan 8.270 nan 0.000 0.445 84 M N -0.284 119.309 119.600 -0.012 0.000 2.216 84 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 84 M C 1.940 178.230 176.300 -0.018 0.000 1.080 84 M CA 1.427 56.718 55.300 -0.014 0.000 1.153 84 M CB -0.734 31.850 32.600 -0.026 0.000 1.356 84 M HN 0.012 nan 8.290 nan 0.000 0.432 85 R N 0.076 120.533 120.500 -0.071 0.000 2.127 85 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 85 R C 2.307 178.622 176.300 0.025 0.000 1.134 85 R CA 1.824 57.876 56.100 -0.079 0.000 0.975 85 R CB -0.684 29.478 30.300 -0.229 0.000 0.865 85 R HN 0.517 nan 8.270 nan 0.000 0.447 86 S N 0.057 115.783 115.700 0.043 0.000 2.425 86 S HA -0.119 4.350 4.470 -0.000 0.000 0.225 86 S C 2.041 176.740 174.600 0.165 0.000 1.024 86 S CA 0.532 58.801 58.200 0.116 0.000 0.951 86 S CB 0.119 63.366 63.200 0.078 0.000 0.796 86 S HN 0.159 nan 8.310 nan 0.000 0.498 87 Q N 1.472 121.342 119.800 0.118 0.000 2.083 87 Q HA 0.038 4.378 4.340 -0.000 0.000 0.198 87 Q C 2.000 178.100 176.000 0.166 0.000 0.969 87 Q CA 1.784 57.676 55.803 0.148 0.000 0.838 87 Q CB -0.470 28.325 28.738 0.094 0.000 0.900 87 Q HN 0.730 nan 8.270 nan 0.000 0.436 88 E N -0.552 119.718 120.200 0.117 0.000 2.035 88 E HA -0.237 4.113 4.350 -0.000 0.000 0.204 88 E C 1.620 178.315 176.600 0.159 0.000 1.025 88 E CA 1.740 58.203 56.400 0.106 0.000 0.835 88 E CB -0.395 29.349 29.700 0.074 0.000 0.764 88 E HN 0.449 nan 8.360 nan 0.000 0.457 89 F N -0.385 119.585 119.950 0.032 0.000 2.126 89 F HA -0.307 4.220 4.527 -0.001 0.000 0.299 89 F C 2.305 178.146 175.800 0.067 0.000 1.096 89 F CA 1.622 59.644 58.000 0.037 0.000 1.255 89 F CB -0.160 38.866 39.000 0.044 0.000 0.997 89 F HN 0.184 nan 8.300 nan 0.000 0.479 90 Y N 1.161 121.474 120.300 0.021 0.000 2.145 90 Y HA -0.218 4.331 4.550 -0.000 0.000 0.286 90 Y C 2.177 178.020 175.900 -0.096 0.000 1.145 90 Y CA 2.071 60.124 58.100 -0.077 0.000 1.148 90 Y CB -0.831 37.625 38.460 -0.006 0.000 0.981 90 Y HN 0.149 nan 8.280 nan 0.000 0.507 91 E N 0.582 120.613 120.200 -0.283 0.000 2.033 91 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 91 E C 2.329 178.747 176.600 -0.304 0.000 1.011 91 E CA 1.561 57.757 56.400 -0.340 0.000 0.815 91 E CB -0.541 29.093 29.700 -0.110 0.000 0.755 91 E HN 0.458 nan 8.360 nan 0.000 0.451 92 L N 0.625 121.726 121.223 -0.203 0.000 1.991 92 L HA -0.267 4.073 4.340 -0.000 0.000 0.221 92 L C 2.272 178.966 176.870 -0.293 0.000 1.079 92 L CA 1.676 56.394 54.840 -0.204 0.000 0.778 92 L CB -0.459 41.510 42.059 -0.149 0.000 0.893 92 L HN 0.275 nan 8.230 nan 0.000 0.437 93 L N -0.061 120.912 121.223 -0.417 0.000 2.093 93 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 93 L C 2.347 179.033 176.870 -0.306 0.000 1.085 93 L CA 1.601 56.205 54.840 -0.394 0.000 0.755 93 L CB -1.442 40.340 42.059 -0.462 0.000 0.904 93 L HN 0.416 nan 8.230 nan 0.000 0.435 94 N N -0.488 117.960 118.700 -0.419 0.000 2.381 94 N HA -0.197 4.542 4.740 -0.000 0.000 0.182 94 N C 1.527 176.904 175.510 -0.222 0.000 1.025 94 N CA 0.569 53.404 53.050 -0.357 0.000 0.888 94 N CB 0.202 38.338 38.487 -0.586 0.000 0.965 94 N HN 0.333 nan 8.380 nan 0.000 0.438 95 K N 0.711 120.985 120.400 -0.211 0.000 2.217 95 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 95 K C 0.872 177.408 176.600 -0.107 0.000 1.051 95 K CA 0.202 56.406 56.287 -0.137 0.000 0.952 95 K CB 0.042 32.470 32.500 -0.120 0.000 0.736 95 K HN 0.114 nan 8.250 nan 0.000 0.453 96 R N 1.918 122.345 120.500 -0.121 0.000 2.570 96 R HA 0.007 4.347 4.340 -0.000 0.000 0.277 96 R C -0.719 175.537 176.300 -0.072 0.000 1.039 96 R CA 0.576 56.619 56.100 -0.095 0.000 1.065 96 R CB 0.419 30.655 30.300 -0.105 0.000 0.964 96 R HN -0.028 nan 8.270 nan 0.000 0.428 97 R N 2.174 122.640 120.500 -0.057 0.000 2.668 97 R HA 0.183 4.523 4.340 -0.000 0.000 0.272 97 R C -0.928 175.343 176.300 -0.048 0.000 1.019 97 R CA -0.880 55.195 56.100 -0.043 0.000 0.894 97 R CB 2.057 32.341 30.300 -0.025 0.000 1.228 97 R HN 0.637 nan 8.270 nan 0.000 0.460 98 S N 0.969 116.639 115.700 -0.050 0.000 2.525 98 S HA 0.165 4.635 4.470 -0.000 0.000 0.285 98 S C 0.205 174.761 174.600 -0.073 0.000 1.283 98 S CA -0.298 57.857 58.200 -0.074 0.000 1.072 98 S CB 0.363 63.520 63.200 -0.072 0.000 0.867 98 S HN 0.241 nan 8.310 nan 0.000 0.492 99 V N 4.984 124.834 119.914 -0.106 0.000 2.448 99 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 99 V C 0.650 176.602 176.094 -0.237 0.000 1.025 99 V CA -0.700 61.550 62.300 -0.083 0.000 0.859 99 V CB 1.685 33.494 31.823 -0.023 0.000 0.988 99 V HN 0.824 nan 8.190 nan 0.000 0.431 100 R N 2.786 123.069 120.500 -0.361 0.000 2.427 100 R HA 0.391 4.731 4.340 -0.000 0.000 0.262 100 R C -1.065 174.666 176.300 -0.948 0.000 0.943 100 R CA 0.269 55.925 56.100 -0.740 0.000 1.081 100 R CB 0.320 30.136 30.300 -0.807 0.000 1.166 100 R HN 0.607 nan 8.270 nan 0.000 0.534 101 F N 0.309 120.285 119.950 0.043 0.000 2.617 101 F HA 0.475 5.001 4.527 -0.000 0.000 0.325 101 F C -0.415 175.420 175.800 0.059 0.000 1.179 101 F CA -0.884 57.164 58.000 0.080 0.000 0.965 101 F CB 1.396 40.428 39.000 0.054 0.000 1.232 101 F HN -0.264 nan 8.300 nan 0.000 0.461 102 I N 1.734 122.434 120.570 0.216 0.000 2.498 102 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 102 I C 0.131 176.341 176.117 0.155 0.000 1.032 102 I CA -0.766 60.623 61.300 0.149 0.000 1.073 102 I CB 2.189 40.242 38.000 0.088 0.000 1.251 102 I HN 0.566 nan 8.210 nan 0.000 0.426 103 S N 2.517 118.312 115.700 0.158 0.000 2.566 103 S HA 0.005 4.475 4.470 -0.000 0.000 0.280 103 S C 1.226 175.913 174.600 0.144 0.000 1.343 103 S CA 0.198 58.487 58.200 0.148 0.000 1.036 103 S CB 0.660 63.965 63.200 0.174 0.000 0.866 103 S HN 0.782 nan 8.310 nan 0.000 0.526 104 S N 2.202 117.974 115.700 0.119 0.000 2.556 104 S HA 0.132 4.601 4.470 -0.000 0.000 0.216 104 S C 0.436 175.115 174.600 0.132 0.000 0.970 104 S CA -0.163 58.107 58.200 0.117 0.000 0.912 104 S CB -0.318 62.940 63.200 0.097 0.000 0.790 104 S HN 0.849 nan 8.310 nan 0.000 0.504 105 E N 2.203 122.485 120.200 0.138 0.000 2.868 105 E HA -0.175 4.175 4.350 -0.000 0.000 0.246 105 E C -0.029 176.719 176.600 0.248 0.000 0.962 105 E CA -0.030 56.467 56.400 0.161 0.000 0.955 105 E CB -0.043 29.707 29.700 0.083 0.000 0.903 105 E HN 0.569 nan 8.360 nan 0.000 0.524 106 H N 2.797 121.945 119.070 0.130 0.000 3.152 106 H HA 0.006 4.562 4.556 -0.001 0.000 0.319 106 H C -0.570 174.875 175.328 0.195 0.000 0.994 106 H CA 0.748 56.873 56.048 0.128 0.000 1.370 106 H CB 0.377 30.191 29.762 0.087 0.000 1.322 106 H HN 0.282 nan 8.280 nan 0.000 0.590 107 V N 3.610 123.202 119.914 -0.536 0.000 2.555 107 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 107 V C -2.527 173.213 176.094 -0.591 0.000 1.038 107 V CA -2.610 59.441 62.300 -0.416 0.000 0.887 107 V CB 1.594 33.228 31.823 -0.315 0.000 0.991 107 V HN 0.713 nan 8.190 nan 0.000 0.434 108 P HA 0.198 nan 4.420 nan 0.000 0.265 108 P C 1.033 178.297 177.300 -0.060 0.000 1.222 108 P CA -0.085 62.989 63.100 -0.043 0.000 0.767 108 P CB 0.484 32.197 31.700 0.022 0.000 0.801 109 M N 2.256 121.853 119.600 -0.006 0.000 2.144 109 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 109 M C 1.330 177.624 176.300 -0.010 0.000 1.067 109 M CA 2.036 57.333 55.300 -0.004 0.000 1.095 109 M CB -1.100 31.527 32.600 0.045 0.000 1.365 109 M HN 0.397 nan 8.290 nan 0.000 0.406 110 E N -0.280 119.921 120.200 0.002 0.000 2.118 110 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 110 E C 2.095 178.680 176.600 -0.025 0.000 0.992 110 E CA 1.211 57.608 56.400 -0.005 0.000 0.804 110 E CB -0.373 29.331 29.700 0.005 0.000 0.741 110 E HN 0.289 nan 8.360 nan 0.000 0.458 111 V N 0.982 120.874 119.914 -0.036 0.000 2.295 111 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 111 V C 2.066 178.116 176.094 -0.074 0.000 1.049 111 V CA 1.243 63.509 62.300 -0.056 0.000 1.024 111 V CB -0.382 31.399 31.823 -0.070 0.000 0.648 111 V HN 0.274 nan 8.190 nan 0.000 0.447 112 I N 0.262 120.786 120.570 -0.077 0.000 2.179 112 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 112 I C 2.521 178.588 176.117 -0.083 0.000 1.088 112 I CA 1.494 62.744 61.300 -0.084 0.000 1.357 112 I CB -1.319 36.639 38.000 -0.071 0.000 1.051 112 I HN 0.461 nan 8.210 nan 0.000 0.409 113 E N 0.561 120.725 120.200 -0.059 0.000 2.058 113 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 113 E C 1.909 178.461 176.600 -0.080 0.000 0.997 113 E CA 1.250 57.615 56.400 -0.059 0.000 0.801 113 E CB -0.172 29.512 29.700 -0.028 0.000 0.746 113 E HN 0.466 nan 8.360 nan 0.000 0.450 114 N N 0.592 119.252 118.700 -0.067 0.000 2.149 114 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 114 N C 2.085 177.534 175.510 -0.102 0.000 1.019 114 N CA 1.561 54.569 53.050 -0.070 0.000 0.857 114 N CB -0.397 38.061 38.487 -0.049 0.000 0.997 114 N HN 0.232 nan 8.380 nan 0.000 0.426 115 V N -1.121 118.721 119.914 -0.120 0.000 2.548 115 V HA -0.024 4.095 4.120 -0.000 0.000 0.249 115 V C 1.979 177.924 176.094 -0.247 0.000 1.055 115 V CA 1.140 63.349 62.300 -0.152 0.000 1.065 115 V CB -0.582 31.159 31.823 -0.137 0.000 0.681 115 V HN 0.113 nan 8.190 nan 0.000 0.462 116 I N -0.106 120.290 120.570 -0.291 0.000 2.406 116 I HA -0.096 4.074 4.170 -0.000 0.000 0.249 116 I C 2.711 178.579 176.117 -0.415 0.000 1.122 116 I CA 1.339 62.331 61.300 -0.512 0.000 1.431 116 I CB -0.374 37.336 38.000 -0.483 0.000 1.087 116 I HN 0.221 nan 8.210 nan 0.000 0.424 117 K N 1.180 121.445 120.400 -0.226 0.000 2.059 117 K HA -0.245 4.074 4.320 -0.000 0.000 0.212 117 K C 2.264 178.772 176.600 -0.153 0.000 1.050 117 K CA 1.930 58.132 56.287 -0.142 0.000 0.927 117 K CB -0.367 32.087 32.500 -0.076 0.000 0.714 117 K HN 0.341 nan 8.250 nan 0.000 0.447 118 A N 1.049 123.773 122.820 -0.160 0.000 1.908 118 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 118 A C 2.326 179.795 177.584 -0.191 0.000 1.181 118 A CA 2.114 54.069 52.037 -0.136 0.000 0.627 118 A CB -0.847 18.087 19.000 -0.110 0.000 0.818 118 A HN 0.395 nan 8.150 nan 0.000 0.445 119 A N -0.764 121.860 122.820 -0.326 0.000 1.969 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 119 A C 2.284 179.581 177.584 -0.479 0.000 1.169 119 A CA 1.642 53.441 52.037 -0.398 0.000 0.635 119 A CB -1.144 17.479 19.000 -0.629 0.000 0.810 119 A HN 0.783 nan 8.150 nan 0.000 0.445 120 G N -0.631 107.919 108.800 -0.418 0.000 2.598 120 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 120 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 120 G C 1.394 176.281 174.900 -0.022 0.000 1.131 120 G CA 1.501 46.446 45.100 -0.259 0.000 0.785 120 G HN 0.691 nan 8.290 nan 0.000 0.539 121 T N -1.377 113.144 114.554 -0.055 0.000 3.252 121 T HA 0.569 4.919 4.350 -0.000 0.000 0.250 121 T C 1.067 175.816 174.700 0.081 0.000 1.123 121 T CA 0.384 62.512 62.100 0.047 0.000 1.006 121 T CB -0.030 68.855 68.868 0.027 0.000 0.992 121 T HN 0.297 nan 8.240 nan 0.000 0.547 122 A N 3.074 125.917 122.820 0.037 0.000 2.386 122 A HA 0.604 4.923 4.320 -0.000 0.000 0.248 122 A C -1.739 176.056 177.584 0.352 0.000 1.082 122 A CA -1.514 50.594 52.037 0.118 0.000 0.789 122 A CB 0.026 18.994 19.000 -0.054 0.000 1.025 122 A HN 0.440 nan 8.150 nan 0.000 0.490 123 P HA 0.338 nan 4.420 nan 0.000 0.272 123 P C -0.598 176.887 177.300 0.308 0.000 1.240 123 P CA -0.110 63.136 63.100 0.242 0.000 0.791 123 P CB 0.884 32.664 31.700 0.133 0.000 0.978 124 S N -1.776 114.034 115.700 0.184 0.000 2.537 124 S HA 0.559 5.028 4.470 -0.000 0.000 0.271 124 S C -0.100 174.550 174.600 0.083 0.000 1.148 124 S CA -0.897 57.349 58.200 0.077 0.000 0.868 124 S CB 0.999 64.067 63.200 -0.220 0.000 1.115 124 S HN 0.599 nan 8.310 nan 0.000 0.461 125 G N 0.569 109.443 108.800 0.123 0.000 2.307 125 G HA2 0.523 4.482 3.960 -0.000 0.000 0.271 125 G HA3 0.523 4.482 3.960 -0.000 0.000 0.271 125 G C 1.000 175.999 174.900 0.165 0.000 1.191 125 G CA 0.109 45.329 45.100 0.201 0.000 1.024 125 G HN 2.245 nan 8.290 nan 0.000 0.441 126 A N 2.757 125.646 122.820 0.116 0.000 2.905 126 A HA -0.168 4.152 4.320 -0.000 0.000 0.260 126 A C 0.926 178.604 177.584 0.157 0.000 1.398 126 A CA 1.552 53.653 52.037 0.106 0.000 0.840 126 A CB -2.365 16.681 19.000 0.077 0.000 1.059 126 A HN 2.786 nan 8.150 nan 0.000 0.647 127 H N -1.973 117.097 119.070 -0.000 0.000 2.750 127 H HA -0.155 4.401 4.556 -0.000 0.000 0.327 127 H C 1.014 176.298 175.328 -0.073 0.000 1.199 127 H CA 2.466 58.496 56.048 -0.030 0.000 1.149 127 H CB -1.348 28.410 29.762 -0.005 0.000 1.543 127 H HN 1.305 nan 8.280 nan 0.000 0.427 128 T N -2.395 111.995 114.554 -0.274 0.000 3.000 128 T HA 0.120 4.469 4.350 -0.000 0.000 0.248 128 T C 0.798 175.094 174.700 -0.674 0.000 1.034 128 T CA 0.186 62.055 62.100 -0.385 0.000 1.060 128 T CB 0.199 68.855 68.868 -0.354 0.000 0.983 128 T HN 0.539 nan 8.240 nan 0.000 0.482 129 E N 2.321 122.011 120.200 -0.850 0.000 2.210 129 E HA -0.110 4.240 4.350 -0.000 0.000 0.201 129 E C -2.193 173.422 176.600 -1.642 0.000 1.339 129 E CA 0.237 55.744 56.400 -1.488 0.000 0.699 129 E CB -0.828 28.379 29.700 -0.821 0.000 1.126 129 E HN 0.489 nan 8.360 nan 0.000 0.355 130 P HA -0.019 nan 4.420 nan 0.000 0.246 130 P C -0.912 176.195 177.300 -0.323 0.000 1.686 130 P CA 0.224 62.871 63.100 -0.755 0.000 0.867 130 P CB -0.820 30.506 31.700 -0.623 0.000 1.733 131 W N -0.945 120.307 121.300 -0.081 0.000 2.656 131 W HA 0.624 5.283 4.660 -0.000 0.000 0.327 131 W C -0.815 175.618 176.519 -0.144 0.000 1.041 131 W CA -1.481 55.764 57.345 -0.166 0.000 1.229 131 W CB -0.207 29.107 29.460 -0.243 0.000 1.397 131 W HN -0.338 nan 8.180 nan 0.000 0.479 132 T N 3.534 118.134 114.554 0.076 0.000 2.770 132 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 132 T C -1.163 173.508 174.700 -0.048 0.000 0.988 132 T CA -0.375 61.775 62.100 0.083 0.000 0.957 132 T CB 0.380 69.277 68.868 0.049 0.000 0.930 132 T HN 0.208 nan 8.240 nan 0.000 0.443 133 F N 2.702 122.768 119.950 0.192 0.000 2.334 133 F HA 0.371 4.898 4.527 -0.000 0.000 0.365 133 F C 0.319 176.201 175.800 0.136 0.000 1.124 133 F CA -0.892 57.195 58.000 0.144 0.000 1.166 133 F CB 0.468 39.504 39.000 0.061 0.000 1.355 133 F HN 0.222 nan 8.300 nan 0.000 0.532 134 V N 4.485 124.584 119.914 0.309 0.000 2.461 134 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 134 V C 0.013 176.224 176.094 0.194 0.000 1.047 134 V CA -0.615 61.821 62.300 0.228 0.000 0.955 134 V CB 1.410 33.394 31.823 0.269 0.000 0.988 134 V HN 0.331 nan 8.190 nan 0.000 0.471 135 V N 5.895 125.892 119.914 0.138 0.000 2.409 135 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 135 V C -0.267 175.880 176.094 0.088 0.000 1.020 135 V CA -0.499 61.865 62.300 0.107 0.000 0.848 135 V CB 1.921 33.794 31.823 0.084 0.000 0.990 135 V HN 0.599 nan 8.190 nan 0.000 0.430 136 V N 5.895 125.860 119.914 0.084 0.000 2.349 136 V HA 0.389 4.508 4.120 -0.000 0.000 0.284 136 V C 0.554 176.691 176.094 0.071 0.000 1.014 136 V CA -0.483 61.864 62.300 0.078 0.000 0.826 136 V CB 1.268 33.142 31.823 0.085 0.000 1.009 136 V HN 0.883 nan 8.190 nan 0.000 0.431 137 K N 1.409 121.850 120.400 0.068 0.000 2.348 137 K HA 0.141 4.460 4.320 -0.000 0.000 0.194 137 K C 0.339 176.983 176.600 0.073 0.000 1.052 137 K CA -0.096 56.234 56.287 0.073 0.000 1.004 137 K CB 0.451 32.998 32.500 0.078 0.000 0.873 137 K HN 0.664 nan 8.250 nan 0.000 0.523 138 D N 1.764 122.203 120.400 0.066 0.000 2.401 138 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 138 D C -1.875 174.466 176.300 0.068 0.000 1.192 138 D CA -1.815 52.222 54.000 0.061 0.000 0.885 138 D CB 1.361 42.193 40.800 0.053 0.000 1.147 138 D HN -0.157 nan 8.370 nan 0.000 0.478 139 P HA -0.126 nan 4.420 nan 0.000 0.215 139 P C 0.640 177.992 177.300 0.087 0.000 1.153 139 P CA 0.808 63.953 63.100 0.075 0.000 0.853 139 P CB 0.239 31.974 31.700 0.057 0.000 0.788 140 D N -1.732 118.708 120.400 0.066 0.000 2.218 140 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 140 D C 1.737 178.093 176.300 0.094 0.000 0.976 140 D CA 1.153 55.196 54.000 0.071 0.000 0.853 140 D CB -0.304 40.522 40.800 0.043 0.000 0.939 140 D HN 0.102 nan 8.370 nan 0.000 0.481 141 M N 0.646 120.294 119.600 0.080 0.000 2.191 141 M HA 0.003 4.482 4.480 -0.000 0.000 0.262 141 M C 1.753 178.100 176.300 0.078 0.000 1.083 141 M CA 1.289 56.633 55.300 0.073 0.000 1.154 141 M CB -0.013 32.625 32.600 0.063 0.000 1.344 141 M HN -0.269 nan 8.290 nan 0.000 0.431 142 K N -0.905 119.544 120.400 0.082 0.000 2.059 142 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 142 K C 2.276 178.915 176.600 0.066 0.000 1.050 142 K CA 1.838 58.169 56.287 0.074 0.000 0.927 142 K CB -0.851 31.698 32.500 0.083 0.000 0.714 142 K HN 0.517 nan 8.250 nan 0.000 0.447 143 H N 1.245 120.330 119.070 0.024 0.000 2.319 143 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 143 H C 1.913 177.250 175.328 0.015 0.000 1.092 143 H CA 1.611 57.669 56.048 0.016 0.000 1.302 143 H CB 0.330 30.101 29.762 0.015 0.000 1.373 143 H HN 0.108 nan 8.280 nan 0.000 0.497 144 K N 0.293 120.746 120.400 0.089 0.000 2.211 144 K HA -0.078 4.241 4.320 -0.000 0.000 0.203 144 K C 2.357 178.955 176.600 -0.003 0.000 1.050 144 K CA 0.816 57.131 56.287 0.047 0.000 0.945 144 K CB 0.058 32.596 32.500 0.065 0.000 0.732 144 K HN 0.368 nan 8.250 nan 0.000 0.451 145 I N 0.394 120.963 120.570 -0.001 0.000 2.252 145 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 145 I C 2.695 178.778 176.117 -0.056 0.000 1.102 145 I CA 0.999 62.295 61.300 -0.007 0.000 1.385 145 I CB -0.253 37.760 38.000 0.023 0.000 1.064 145 I HN 0.119 nan 8.210 nan 0.000 0.414 146 R N 1.202 121.629 120.500 -0.122 0.000 2.081 146 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 146 R C 2.162 178.356 176.300 -0.177 0.000 1.131 146 R CA 1.728 57.716 56.100 -0.186 0.000 0.960 146 R CB -0.122 30.001 30.300 -0.295 0.000 0.856 146 R HN 0.299 nan 8.270 nan 0.000 0.436 147 E N 0.097 120.175 120.200 -0.203 0.000 2.065 147 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 147 E C 1.881 178.448 176.600 -0.055 0.000 1.016 147 E CA 2.107 58.440 56.400 -0.111 0.000 0.818 147 E CB -0.112 29.556 29.700 -0.053 0.000 0.749 147 E HN 0.329 nan 8.360 nan 0.000 0.453 148 I N 0.092 120.638 120.570 -0.040 0.000 2.163 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 148 I C 2.125 178.232 176.117 -0.018 0.000 1.081 148 I CA 1.018 62.307 61.300 -0.019 0.000 1.353 148 I CB -0.147 37.850 38.000 -0.004 0.000 1.054 148 I HN 0.138 nan 8.210 nan 0.000 0.407 149 I N 0.315 120.873 120.570 -0.020 0.000 2.076 149 I HA -0.333 3.837 4.170 -0.000 0.000 0.237 149 I C 2.469 178.595 176.117 0.015 0.000 1.059 149 I CA 1.699 62.995 61.300 -0.006 0.000 1.317 149 I CB -0.587 37.407 38.000 -0.009 0.000 1.037 149 I HN 0.241 nan 8.210 nan 0.000 0.398 150 E N 0.335 120.541 120.200 0.010 0.000 2.114 150 E HA -0.342 4.008 4.350 -0.000 0.000 0.199 150 E C 2.069 178.702 176.600 0.054 0.000 1.008 150 E CA 1.845 58.294 56.400 0.082 0.000 0.810 150 E CB -0.296 29.447 29.700 0.071 0.000 0.739 150 E HN 0.551 nan 8.360 nan 0.000 0.456 151 E N 0.802 120.999 120.200 -0.004 0.000 2.031 151 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 151 E C 2.001 178.563 176.600 -0.064 0.000 0.994 151 E CA 1.165 57.536 56.400 -0.047 0.000 0.800 151 E CB 0.160 29.837 29.700 -0.039 0.000 0.752 151 E HN 0.143 nan 8.360 nan 0.000 0.447 152 E N 0.326 120.506 120.200 -0.034 0.000 2.107 152 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 152 E C 2.032 178.613 176.600 -0.032 0.000 0.982 152 E CA 0.673 57.049 56.400 -0.040 0.000 0.809 152 E CB -0.060 29.623 29.700 -0.028 0.000 0.756 152 E HN 0.374 nan 8.360 nan 0.000 0.459 153 E N 1.026 121.243 120.200 0.029 0.000 2.110 153 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 153 E C 1.968 178.667 176.600 0.164 0.000 0.988 153 E CA 0.493 56.971 56.400 0.130 0.000 0.804 153 E CB -0.112 29.751 29.700 0.271 0.000 0.745 153 E HN 0.396 nan 8.360 nan 0.000 0.458 154 E N 0.532 120.694 120.200 -0.062 0.000 2.085 154 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 154 E C 1.978 178.357 176.600 -0.367 0.000 0.994 154 E CA 0.857 56.923 56.400 -0.557 0.000 0.801 154 E CB 0.108 29.243 29.700 -0.941 0.000 0.743 154 E HN 0.150 nan 8.360 nan 0.000 0.453 155 I N 0.953 121.393 120.570 -0.216 0.000 2.439 155 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 155 I C 1.872 177.918 176.117 -0.118 0.000 1.139 155 I CA 0.896 62.101 61.300 -0.158 0.000 1.438 155 I CB -1.351 36.577 38.000 -0.119 0.000 1.085 155 I HN 0.164 nan 8.210 nan 0.000 0.427 156 N N 0.314 118.946 118.700 -0.113 0.000 2.166 156 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 156 N C 1.812 177.171 175.510 -0.252 0.000 1.019 156 N CA 1.081 54.011 53.050 -0.201 0.000 0.856 156 N CB -0.111 38.212 38.487 -0.273 0.000 0.993 156 N HN 0.294 nan 8.380 nan 0.000 0.426 157 Y N 0.717 120.935 120.300 -0.137 0.000 2.395 157 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 157 Y C 2.145 178.007 175.900 -0.064 0.000 1.123 157 Y CA 0.748 58.809 58.100 -0.066 0.000 1.227 157 Y CB 0.142 38.673 38.460 0.120 0.000 1.012 157 Y HN 0.147 nan 8.280 nan 0.000 0.552 158 M N -2.768 116.843 119.600 0.019 0.000 2.304 158 M HA 0.253 4.732 4.480 -0.000 0.000 0.281 158 M C 1.328 177.614 176.300 -0.023 0.000 1.014 158 M CA 0.646 55.946 55.300 0.000 0.000 1.054 158 M CB 0.609 33.178 32.600 -0.052 0.000 1.551 158 M HN -0.122 nan 8.290 nan 0.000 0.548 159 K N 1.628 122.000 120.400 -0.046 0.000 2.418 159 K HA 0.164 4.484 4.320 -0.000 0.000 0.208 159 K C 2.165 178.743 176.600 -0.037 0.000 1.261 159 K CA 0.379 56.644 56.287 -0.037 0.000 0.874 159 K CB 0.444 32.918 32.500 -0.044 0.000 1.451 159 K HN 0.364 nan 8.250 nan 0.000 0.466 160 R N 0.259 120.719 120.500 -0.067 0.000 2.206 160 R HA 0.162 4.502 4.340 -0.000 0.000 0.198 160 R C 1.943 178.218 176.300 -0.041 0.000 0.986 160 R CA 0.390 56.461 56.100 -0.049 0.000 1.029 160 R CB -0.314 29.956 30.300 -0.051 0.000 0.966 160 R HN 0.112 nan 8.270 nan 0.000 0.487 161 M N 1.303 120.810 119.600 -0.156 0.000 2.159 161 M HA 0.006 4.485 4.480 -0.000 0.000 0.263 161 M C 0.661 177.032 176.300 0.118 0.000 1.063 161 M CA 1.919 57.117 55.300 -0.171 0.000 1.110 161 M CB -0.190 31.985 32.600 -0.709 0.000 1.374 161 M HN 0.556 nan 8.290 nan 0.000 0.411 162 G N -0.314 108.508 108.800 0.036 0.000 2.730 162 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.686 162 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.686 162 G C 0.064 175.026 174.900 0.104 0.000 1.343 162 G CA -0.086 45.062 45.100 0.080 0.000 0.826 162 G HN 0.318 nan 8.290 nan 0.000 0.582 163 K N 0.100 120.551 120.400 0.085 0.000 2.059 163 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 163 K C 2.656 179.323 176.600 0.113 0.000 1.050 163 K CA 2.093 58.432 56.287 0.086 0.000 0.927 163 K CB -0.134 32.405 32.500 0.065 0.000 0.714 163 K HN 0.514 nan 8.250 nan 0.000 0.447 164 R N -0.374 120.196 120.500 0.118 0.000 2.073 164 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 164 R C 2.250 178.655 176.300 0.175 0.000 1.134 164 R CA 1.729 57.895 56.100 0.111 0.000 0.952 164 R CB -0.424 29.916 30.300 0.066 0.000 0.850 164 R HN 0.382 nan 8.270 nan 0.000 0.433 165 W N 0.781 122.076 121.300 -0.008 0.000 2.335 165 W HA -0.185 4.474 4.660 -0.001 0.000 0.311 165 W C 1.799 178.314 176.519 -0.007 0.000 1.213 165 W CA 1.376 58.709 57.345 -0.020 0.000 1.274 165 W CB -0.751 28.678 29.460 -0.052 0.000 1.148 165 W HN -0.020 nan 8.180 nan 0.000 0.498 166 V N 0.611 120.657 119.914 0.221 0.000 2.295 166 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 166 V C 2.321 178.516 176.094 0.169 0.000 1.049 166 V CA 2.681 65.068 62.300 0.144 0.000 1.024 166 V CB -1.547 30.352 31.823 0.128 0.000 0.648 166 V HN 0.112 nan 8.190 nan 0.000 0.447 167 T N -0.194 114.448 114.554 0.145 0.000 2.665 167 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 167 T C 1.558 176.327 174.700 0.116 0.000 1.035 167 T CA 1.766 63.935 62.100 0.115 0.000 1.151 167 T CB -0.484 68.438 68.868 0.090 0.000 0.862 167 T HN 0.443 nan 8.240 nan 0.000 0.438 168 D N 0.619 121.102 120.400 0.137 0.000 2.309 168 D HA -0.006 4.634 4.640 -0.000 0.000 0.212 168 D C 1.266 177.658 176.300 0.153 0.000 0.968 168 D CA 0.489 54.566 54.000 0.128 0.000 0.882 168 D CB -0.126 40.744 40.800 0.118 0.000 0.918 168 D HN 0.211 nan 8.370 nan 0.000 0.503 169 L N 0.187 121.524 121.223 0.189 0.000 2.667 169 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 169 L C 1.812 178.770 176.870 0.148 0.000 1.138 169 L CA 0.338 55.288 54.840 0.184 0.000 0.921 169 L CB 0.119 42.310 42.059 0.220 0.000 1.180 169 L HN -0.229 nan 8.230 nan 0.000 0.487 170 K N 0.169 120.642 120.400 0.122 0.000 2.007 170 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 170 K C 1.807 178.450 176.600 0.071 0.000 1.047 170 K CA 0.628 56.971 56.287 0.093 0.000 0.937 170 K CB 0.002 32.550 32.500 0.080 0.000 0.718 170 K HN 0.126 nan 8.250 nan 0.000 0.438 171 K N 0.450 120.890 120.400 0.067 0.000 2.206 171 K HA -0.205 4.115 4.320 -0.000 0.000 0.211 171 K C 1.716 178.351 176.600 0.059 0.000 1.047 171 K CA 1.700 58.021 56.287 0.058 0.000 0.933 171 K CB -0.121 32.414 32.500 0.059 0.000 0.721 171 K HN 0.020 nan 8.250 nan 0.000 0.471 172 L N -0.892 120.374 121.223 0.072 0.000 2.664 172 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 172 L C 0.456 177.369 176.870 0.072 0.000 1.113 172 L CA 0.024 54.907 54.840 0.071 0.000 0.896 172 L CB 0.336 42.440 42.059 0.076 0.000 1.163 172 L HN 0.070 nan 8.230 nan 0.000 0.497 173 R N -0.471 120.068 120.500 0.063 0.000 3.875 173 R HA -0.155 4.185 4.340 -0.000 0.000 0.321 173 R C 0.243 176.552 176.300 0.015 0.000 1.196 173 R CA 0.895 57.018 56.100 0.038 0.000 0.868 173 R CB -2.523 27.804 30.300 0.044 0.000 1.333 173 R HN 0.508 nan 8.270 nan 0.000 0.522 174 T N -0.909 113.668 114.554 0.038 0.000 2.904 174 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 174 T C 0.591 175.225 174.700 -0.110 0.000 1.018 174 T CA -0.234 61.870 62.100 0.008 0.000 1.075 174 T CB 1.699 70.622 68.868 0.091 0.000 0.986 174 T HN 0.380 nan 8.240 nan 0.000 0.523 175 N N 0.619 119.137 118.700 -0.303 0.000 3.550 175 N HA 0.226 4.966 4.740 -0.000 0.000 0.345 175 N C 0.260 175.420 175.510 -0.584 0.000 1.647 175 N CA -1.001 51.568 53.050 -0.802 0.000 0.737 175 N CB 0.018 37.931 38.487 -0.958 0.000 2.178 175 N HN 0.814 nan 8.380 nan 0.000 0.638 176 W N -0.526 120.482 121.300 -0.487 0.000 3.139 176 W HA 0.535 5.194 4.660 -0.000 0.000 0.260 176 W C -0.399 176.037 176.519 -0.139 0.000 1.312 176 W CA -0.576 56.661 57.345 -0.181 0.000 1.606 176 W CB -0.388 29.012 29.460 -0.101 0.000 1.118 176 W HN 0.074 nan 8.180 nan 0.000 0.675 177 I N 3.442 123.738 120.570 -0.457 0.000 2.452 177 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 177 I C 0.231 176.201 176.117 -0.246 0.000 1.079 177 I CA -0.058 61.078 61.300 -0.273 0.000 1.387 177 I CB 0.631 38.446 38.000 -0.309 0.000 1.404 177 I HN -0.104 nan 8.210 nan 0.000 0.522 178 K N 6.898 127.129 120.400 -0.282 0.000 2.679 178 K HA 0.156 4.475 4.320 -0.000 0.000 0.188 178 K C 0.756 177.010 176.600 -0.576 0.000 1.055 178 K CA -0.188 55.752 56.287 -0.578 0.000 1.006 178 K CB 0.831 32.878 32.500 -0.756 0.000 1.317 178 K HN 0.583 nan 8.250 nan 0.000 0.584 179 E N 0.732 120.736 120.200 -0.327 0.000 2.219 179 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 179 E C 0.974 177.496 176.600 -0.131 0.000 0.998 179 E CA 1.620 57.925 56.400 -0.158 0.000 0.818 179 E CB -0.017 29.676 29.700 -0.012 0.000 0.741 179 E HN 0.586 nan 8.360 nan 0.000 0.477 180 Y N -1.312 118.971 120.300 -0.029 0.000 2.497 180 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 180 Y C 1.817 177.711 175.900 -0.009 0.000 1.137 180 Y CA 0.217 58.304 58.100 -0.022 0.000 1.285 180 Y CB -0.418 37.998 38.460 -0.072 0.000 0.991 180 Y HN -0.040 nan 8.280 nan 0.000 0.556 181 L N 0.527 121.667 121.223 -0.139 0.000 2.046 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 181 L C 1.725 178.606 176.870 0.017 0.000 1.077 181 L CA 1.530 56.352 54.840 -0.030 0.000 0.747 181 L CB -0.421 41.547 42.059 -0.151 0.000 0.896 181 L HN 0.273 nan 8.230 nan 0.000 0.432 182 D N -1.149 119.254 120.400 0.005 0.000 2.249 182 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 182 D C 2.235 178.585 176.300 0.084 0.000 0.962 182 D CA 1.685 55.726 54.000 0.068 0.000 0.860 182 D CB 0.130 40.988 40.800 0.097 0.000 0.955 182 D HN 0.372 nan 8.370 nan 0.000 0.505 183 T N -1.118 113.490 114.554 0.090 0.000 2.937 183 T HA 0.196 4.545 4.350 -0.000 0.000 0.260 183 T C 1.179 175.946 174.700 0.112 0.000 1.051 183 T CA 0.333 62.496 62.100 0.105 0.000 1.141 183 T CB -0.121 68.818 68.868 0.118 0.000 0.879 183 T HN 0.036 nan 8.240 nan 0.000 0.459 184 A N 3.762 126.656 122.820 0.123 0.000 2.546 184 A HA 0.382 4.702 4.320 -0.000 0.000 0.243 184 A C -0.525 177.110 177.584 0.085 0.000 1.063 184 A CA -0.954 51.144 52.037 0.101 0.000 0.757 184 A CB 0.079 19.138 19.000 0.098 0.000 0.991 184 A HN 0.359 nan 8.150 nan 0.000 0.503 185 P HA -0.059 nan 4.420 nan 0.000 0.216 185 P C 0.179 177.513 177.300 0.057 0.000 1.150 185 P CA 1.185 64.329 63.100 0.074 0.000 0.837 185 P CB -0.062 31.668 31.700 0.049 0.000 0.786 186 V N 0.620 120.552 119.914 0.030 0.000 2.656 186 V HA 0.322 4.441 4.120 -0.000 0.000 0.307 186 V C 0.108 176.225 176.094 0.038 0.000 1.051 186 V CA -0.847 61.468 62.300 0.026 0.000 0.893 186 V CB 2.228 34.045 31.823 -0.011 0.000 0.999 186 V HN -0.144 nan 8.190 nan 0.000 0.426 187 L N 4.817 126.074 121.223 0.056 0.000 2.334 187 L HA 0.683 5.023 4.340 -0.000 0.000 0.273 187 L C -0.774 176.137 176.870 0.069 0.000 1.013 187 L CA -0.643 54.234 54.840 0.062 0.000 0.816 187 L CB 1.989 44.096 42.059 0.080 0.000 1.278 187 L HN 0.435 nan 8.230 nan 0.000 0.431 188 I N 3.513 124.122 120.570 0.065 0.000 2.410 188 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 188 I C -1.042 175.128 176.117 0.088 0.000 1.009 188 I CA -0.566 60.793 61.300 0.098 0.000 1.111 188 I CB 1.942 40.001 38.000 0.097 0.000 1.262 188 I HN 0.321 nan 8.210 nan 0.000 0.443 189 L N 7.601 128.898 121.223 0.123 0.000 2.280 189 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 189 L C -0.221 176.680 176.870 0.052 0.000 1.023 189 L CA -0.120 54.740 54.840 0.034 0.000 0.819 189 L CB 1.165 43.262 42.059 0.064 0.000 1.212 189 L HN 0.430 nan 8.230 nan 0.000 0.420 190 I N 3.863 124.367 120.570 -0.110 0.000 2.297 190 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 190 I C -0.550 175.401 176.117 -0.276 0.000 1.033 190 I CA 0.037 61.230 61.300 -0.179 0.000 1.253 190 I CB 0.214 38.112 38.000 -0.170 0.000 1.396 190 I HN 0.334 nan 8.210 nan 0.000 0.476 191 F N 6.023 125.878 119.950 -0.157 0.000 2.420 191 F HA 0.387 4.914 4.527 -0.000 0.000 0.342 191 F C 0.614 176.355 175.800 -0.098 0.000 1.113 191 F CA -0.814 57.125 58.000 -0.102 0.000 1.059 191 F CB 1.241 40.187 39.000 -0.090 0.000 1.128 191 F HN 0.364 nan 8.300 nan 0.000 0.475 192 K N 2.581 123.031 120.400 0.083 0.000 2.185 192 K HA 0.381 4.701 4.320 -0.000 0.000 0.271 192 K C -1.046 175.605 176.600 0.086 0.000 1.013 192 K CA -0.821 55.510 56.287 0.074 0.000 0.943 192 K CB 0.873 33.404 32.500 0.052 0.000 0.998 192 K HN 0.620 nan 8.250 nan 0.000 0.468 193 Q N 1.846 121.703 119.800 0.094 0.000 2.377 193 Q HA 0.065 4.405 4.340 -0.000 0.000 0.249 193 Q C 1.042 177.135 176.000 0.155 0.000 1.005 193 Q CA -0.566 55.322 55.803 0.142 0.000 0.912 193 Q CB 1.435 30.345 28.738 0.286 0.000 1.223 193 Q HN 0.676 nan 8.270 nan 0.000 0.459 194 V N 0.010 119.912 119.914 -0.021 0.000 2.913 194 V HA -0.110 4.010 4.120 -0.000 0.000 0.260 194 V C 0.261 176.280 176.094 -0.126 0.000 1.098 194 V CA 1.397 63.662 62.300 -0.057 0.000 1.121 194 V CB -1.158 30.615 31.823 -0.084 0.000 0.714 194 V HN 0.898 nan 8.190 nan 0.000 0.487 195 H N -2.560 116.362 119.070 -0.247 0.000 2.948 195 H HA 0.857 5.412 4.556 -0.000 0.000 0.315 195 H C -0.255 174.468 175.328 -1.009 0.000 1.360 195 H CA -0.425 55.150 56.048 -0.788 0.000 1.125 195 H CB 1.137 30.535 29.762 -0.606 0.000 1.844 195 H HN 0.266 nan 8.280 nan 0.000 0.529 196 G N -0.887 107.284 108.800 -1.049 0.000 3.022 196 G HA2 0.583 4.543 3.960 -0.000 0.000 0.284 196 G HA3 0.583 4.543 3.960 -0.000 0.000 0.284 196 G C -1.899 172.564 174.900 -0.728 0.000 1.375 196 G CA -1.003 43.740 45.100 -0.596 0.000 0.902 196 G HN 0.367 nan 8.290 nan 0.000 0.538 197 F N -0.231 119.637 119.950 -0.138 0.000 2.557 197 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 197 F C 1.098 176.867 175.800 -0.053 0.000 1.141 197 F CA -0.150 57.780 58.000 -0.116 0.000 0.922 197 F CB 2.190 41.109 39.000 -0.136 0.000 1.194 197 F HN 0.668 nan 8.300 nan 0.000 0.443 198 A N 2.922 125.823 122.820 0.136 0.000 1.834 198 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 198 A C 1.602 179.236 177.584 0.083 0.000 1.203 198 A CA 3.113 55.200 52.037 0.084 0.000 0.621 198 A CB -0.610 18.423 19.000 0.054 0.000 0.841 198 A HN 1.444 nan 8.150 nan 0.000 0.446 199 A N -2.284 120.580 122.820 0.074 0.000 3.540 199 A HA -0.013 4.307 4.320 -0.000 0.000 0.195 199 A C 1.021 178.623 177.584 0.030 0.000 1.308 199 A CA 0.787 52.851 52.037 0.046 0.000 1.221 199 A CB -1.342 17.682 19.000 0.040 0.000 0.893 199 A HN 0.746 nan 8.150 nan 0.000 0.419 200 N N 1.196 119.915 118.700 0.032 0.000 2.651 200 N HA 0.286 5.026 4.740 -0.000 0.000 0.193 200 N C 1.207 176.736 175.510 0.032 0.000 1.149 200 N CA 1.350 54.415 53.050 0.024 0.000 0.933 200 N CB -0.156 38.345 38.487 0.024 0.000 0.974 200 N HN 1.775 nan 8.380 nan 0.000 0.448 201 G N -0.170 108.664 108.800 0.056 0.000 2.166 201 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 201 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 201 G C -0.112 174.901 174.900 0.187 0.000 0.986 201 G CA 0.237 45.381 45.100 0.072 0.000 0.683 201 G HN 0.379 nan 8.290 nan 0.000 0.527 202 K N 0.820 121.299 120.400 0.132 0.000 2.416 202 K HA 0.315 4.635 4.320 -0.000 0.000 0.283 202 K C 0.928 177.559 176.600 0.051 0.000 1.037 202 K CA -0.122 56.212 56.287 0.080 0.000 0.995 202 K CB 0.656 33.169 32.500 0.022 0.000 0.938 202 K HN 0.381 nan 8.250 nan 0.000 0.475 203 K N 3.198 123.555 120.400 -0.071 0.000 2.511 203 K HA -0.089 4.230 4.320 -0.000 0.000 0.280 203 K C -0.552 175.820 176.600 -0.379 0.000 1.008 203 K CA 0.531 56.540 56.287 -0.464 0.000 1.050 203 K CB 0.382 32.555 32.500 -0.544 0.000 0.889 203 K HN 0.446 nan 8.250 nan 0.000 0.484 204 K N 3.847 123.963 120.400 -0.473 0.000 2.376 204 K HA 0.222 4.542 4.320 -0.000 0.000 0.257 204 K C -1.226 175.141 176.600 -0.389 0.000 0.939 204 K CA -0.855 55.256 56.287 -0.293 0.000 0.809 204 K CB 1.631 34.023 32.500 -0.180 0.000 1.121 204 K HN 0.342 nan 8.250 nan 0.000 0.425 205 V N 4.469 124.210 119.914 -0.289 0.000 2.614 205 V HA 0.107 4.227 4.120 -0.000 0.000 0.291 205 V C -0.180 175.691 176.094 -0.372 0.000 1.049 205 V CA -0.165 61.871 62.300 -0.439 0.000 1.038 205 V CB 0.796 32.257 31.823 -0.604 0.000 0.980 205 V HN 0.800 nan 8.190 nan 0.000 0.481 206 H N 4.300 123.106 119.070 -0.439 0.000 2.643 206 H HA 0.329 4.885 4.556 -0.000 0.000 0.259 206 H C -1.060 174.082 175.328 -0.309 0.000 1.298 206 H CA -0.659 55.210 56.048 -0.297 0.000 1.301 206 H CB 0.320 29.979 29.762 -0.172 0.000 1.422 206 H HN 0.614 nan 8.280 nan 0.000 0.521 207 Y N 1.560 121.881 120.300 0.034 0.000 2.544 207 Y HA -0.091 4.459 4.550 -0.000 0.000 0.330 207 Y C 0.342 176.262 175.900 0.034 0.000 1.136 207 Y CA -0.205 57.845 58.100 -0.083 0.000 1.417 207 Y CB -0.197 38.231 38.460 -0.052 0.000 1.229 207 Y HN 0.598 nan 8.280 nan 0.000 0.532 208 Y N 0.931 121.314 120.300 0.137 0.000 3.305 208 Y HA -0.404 4.146 4.550 -0.000 0.000 0.212 208 Y C 1.317 177.254 175.900 0.061 0.000 1.248 208 Y CA 0.376 58.530 58.100 0.090 0.000 1.359 208 Y CB -1.929 36.589 38.460 0.095 0.000 1.407 208 Y HN 0.789 nan 8.280 nan 0.000 0.572 209 N N 0.584 119.359 118.700 0.125 0.000 2.043 209 N HA -0.265 4.474 4.740 -0.000 0.000 0.193 209 N C 1.629 177.203 175.510 0.106 0.000 1.037 209 N CA 1.822 54.919 53.050 0.078 0.000 0.851 209 N CB -0.441 38.081 38.487 0.059 0.000 1.027 209 N HN 0.713 nan 8.380 nan 0.000 0.422 210 E N 0.485 120.746 120.200 0.102 0.000 2.058 210 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 210 E C 1.882 178.550 176.600 0.113 0.000 0.997 210 E CA 1.495 57.950 56.400 0.092 0.000 0.801 210 E CB -0.274 29.469 29.700 0.071 0.000 0.746 210 E HN 0.543 nan 8.360 nan 0.000 0.450 211 I N 0.683 121.338 120.570 0.141 0.000 2.163 211 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 211 I C 2.499 178.700 176.117 0.140 0.000 1.085 211 I CA 1.362 62.736 61.300 0.124 0.000 1.347 211 I CB -0.253 37.818 38.000 0.119 0.000 1.044 211 I HN 0.126 nan 8.210 nan 0.000 0.408 212 S N 0.157 115.964 115.700 0.180 0.000 2.383 212 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 212 S C 2.032 176.848 174.600 0.359 0.000 1.030 212 S CA 1.261 59.609 58.200 0.247 0.000 1.002 212 S CB -0.306 63.018 63.200 0.207 0.000 0.829 212 S HN 0.245 nan 8.310 nan 0.000 0.467 213 V N 1.410 121.502 119.914 0.296 0.000 2.548 213 V HA -0.074 4.046 4.120 -0.000 0.000 0.249 213 V C 2.328 178.520 176.094 0.164 0.000 1.055 213 V CA 1.509 64.001 62.300 0.320 0.000 1.065 213 V CB -0.690 31.256 31.823 0.204 0.000 0.681 213 V HN 0.411 nan 8.190 nan 0.000 0.462 214 S N 0.083 115.857 115.700 0.123 0.000 2.368 214 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 214 S C 1.907 176.552 174.600 0.075 0.000 1.029 214 S CA 1.339 59.586 58.200 0.078 0.000 0.988 214 S CB -0.291 62.946 63.200 0.062 0.000 0.838 214 S HN 0.468 nan 8.310 nan 0.000 0.462 215 I N 2.017 122.645 120.570 0.097 0.000 2.194 215 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 215 I C 2.552 178.697 176.117 0.047 0.000 1.093 215 I CA 1.395 62.743 61.300 0.080 0.000 1.355 215 I CB -0.377 37.686 38.000 0.106 0.000 1.046 215 I HN 0.274 nan 8.210 nan 0.000 0.413 216 A N -0.910 121.930 122.820 0.033 0.000 2.015 216 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 216 A C 2.464 180.041 177.584 -0.012 0.000 1.163 216 A CA 1.667 53.639 52.037 -0.109 0.000 0.646 216 A CB -1.196 17.572 19.000 -0.387 0.000 0.806 216 A HN 0.662 nan 8.150 nan 0.000 0.448 217 C N -0.702 118.627 119.300 0.048 0.000 2.467 217 C HA 0.195 4.655 4.460 -0.000 0.000 0.279 217 C C 2.836 177.841 174.990 0.026 0.000 1.347 217 C CA 0.883 59.942 59.018 0.069 0.000 1.748 217 C CB -1.471 26.306 27.740 0.062 0.000 1.977 217 C HN 0.564 nan 8.230 nan 0.000 0.501 218 G N 1.068 109.881 108.800 0.021 0.000 2.446 218 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 218 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 218 G C 1.426 176.331 174.900 0.008 0.000 1.168 218 G CA 1.180 46.289 45.100 0.015 0.000 0.771 218 G HN 0.472 nan 8.290 nan 0.000 0.551 219 L N -0.135 121.087 121.223 -0.002 0.000 2.131 219 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 219 L C 2.633 179.478 176.870 -0.041 0.000 1.092 219 L CA 0.970 55.803 54.840 -0.012 0.000 0.759 219 L CB -0.755 41.274 42.059 -0.050 0.000 0.903 219 L HN 0.234 nan 8.230 nan 0.000 0.435 220 L N -1.151 120.033 121.223 -0.064 0.000 2.027 220 L HA -0.170 4.169 4.340 -0.000 0.000 0.206 220 L C 2.289 179.123 176.870 -0.060 0.000 1.074 220 L CA 1.685 56.471 54.840 -0.090 0.000 0.745 220 L CB -0.469 41.550 42.059 -0.066 0.000 0.898 220 L HN 0.165 nan 8.230 nan 0.000 0.433 221 L N -0.777 120.424 121.223 -0.037 0.000 2.083 221 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 221 L C 2.664 179.506 176.870 -0.047 0.000 1.083 221 L CA 1.091 55.905 54.840 -0.044 0.000 0.752 221 L CB -0.972 41.064 42.059 -0.038 0.000 0.899 221 L HN 0.362 nan 8.230 nan 0.000 0.433 222 A N 0.251 123.057 122.820 -0.023 0.000 1.883 222 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 222 A C 2.570 180.158 177.584 0.006 0.000 1.186 222 A CA 1.903 53.938 52.037 -0.003 0.000 0.624 222 A CB -0.819 18.244 19.000 0.105 0.000 0.822 222 A HN 0.395 nan 8.150 nan 0.000 0.444 223 A N -0.330 122.487 122.820 -0.004 0.000 1.883 223 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 223 A C 2.217 179.773 177.584 -0.048 0.000 1.186 223 A CA 1.624 53.647 52.037 -0.023 0.000 0.624 223 A CB -0.662 18.302 19.000 -0.060 0.000 0.822 223 A HN 0.487 nan 8.150 nan 0.000 0.444 224 L N -1.189 119.994 121.223 -0.067 0.000 1.976 224 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 224 L C 2.909 179.733 176.870 -0.077 0.000 1.071 224 L CA 1.915 56.705 54.840 -0.083 0.000 0.746 224 L CB -0.619 41.386 42.059 -0.089 0.000 0.890 224 L HN 0.521 nan 8.230 nan 0.000 0.432 225 Q N 0.909 120.665 119.800 -0.073 0.000 2.045 225 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 225 Q C 1.848 177.812 176.000 -0.060 0.000 0.991 225 Q CA 2.528 58.284 55.803 -0.078 0.000 0.851 225 Q CB -0.501 28.175 28.738 -0.105 0.000 0.911 225 Q HN 0.400 nan 8.270 nan 0.000 0.418 226 N N -0.695 117.984 118.700 -0.036 0.000 2.137 226 N HA -0.156 4.583 4.740 -0.000 0.000 0.190 226 N C 1.266 176.768 175.510 -0.012 0.000 1.017 226 N CA 1.793 54.842 53.050 -0.001 0.000 0.859 226 N CB -0.485 38.033 38.487 0.051 0.000 1.002 226 N HN 0.390 nan 8.380 nan 0.000 0.428 227 A N -1.074 121.726 122.820 -0.034 0.000 2.167 227 A HA 0.328 4.647 4.320 -0.000 0.000 0.214 227 A C 1.520 179.073 177.584 -0.051 0.000 1.151 227 A CA 0.884 52.895 52.037 -0.044 0.000 0.735 227 A CB -0.701 18.259 19.000 -0.067 0.000 0.802 227 A HN 0.596 nan 8.150 nan 0.000 0.467 228 G N -1.469 107.298 108.800 -0.055 0.000 2.132 228 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.228 228 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.228 228 G C 0.020 174.865 174.900 -0.092 0.000 1.000 228 G CA 0.304 45.378 45.100 -0.043 0.000 0.693 228 G HN 0.412 nan 8.290 nan 0.000 0.515 229 L N -0.651 120.487 121.223 -0.142 0.000 2.416 229 L HA 0.885 5.225 4.340 -0.000 0.000 0.263 229 L C 1.017 177.812 176.870 -0.125 0.000 1.065 229 L CA -1.059 53.660 54.840 -0.201 0.000 0.798 229 L CB 1.532 43.450 42.059 -0.235 0.000 1.267 229 L HN 0.348 nan 8.230 nan 0.000 0.467 230 V N -3.058 116.783 119.914 -0.121 0.000 3.160 230 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 230 V C -0.629 175.403 176.094 -0.105 0.000 1.181 230 V CA -0.380 61.867 62.300 -0.089 0.000 1.047 230 V CB 1.861 33.653 31.823 -0.051 0.000 1.068 230 V HN 0.855 nan 8.190 nan 0.000 0.441 231 T N -0.483 114.003 114.554 -0.112 0.000 2.663 231 T HA 0.561 4.911 4.350 -0.000 0.000 0.305 231 T C -2.200 172.396 174.700 -0.172 0.000 1.660 231 T CA 0.306 62.319 62.100 -0.145 0.000 0.976 231 T CB 1.608 70.405 68.868 -0.118 0.000 1.705 231 T HN 2.184 nan 8.240 nan 0.000 0.494 232 V N 2.135 121.914 119.914 -0.226 0.000 2.524 232 V HA 0.622 4.742 4.120 -0.000 0.000 0.297 232 V C -0.208 175.789 176.094 -0.162 0.000 1.035 232 V CA -0.209 61.964 62.300 -0.212 0.000 0.867 232 V CB 1.655 33.291 31.823 -0.311 0.000 1.004 232 V HN 1.048 nan 8.190 nan 0.000 0.426 233 T N 5.775 120.271 114.554 -0.097 0.000 2.831 233 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 233 T C 0.272 174.943 174.700 -0.049 0.000 0.981 233 T CA 1.055 63.119 62.100 -0.060 0.000 1.174 233 T CB 0.013 68.860 68.868 -0.035 0.000 0.929 233 T HN 1.110 nan 8.240 nan 0.000 0.532 234 T N 0.098 114.631 114.554 -0.036 0.000 2.893 234 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 234 T C -0.296 174.408 174.700 0.007 0.000 1.027 234 T CA -1.040 61.059 62.100 -0.002 0.000 0.988 234 T CB 1.769 70.650 68.868 0.021 0.000 1.043 234 T HN 0.449 nan 8.240 nan 0.000 0.461 235 T N 1.101 115.673 114.554 0.031 0.000 2.893 235 T HA 0.560 4.910 4.350 -0.000 0.000 0.324 235 T C -2.893 171.824 174.700 0.028 0.000 1.082 235 T CA -1.671 60.443 62.100 0.025 0.000 0.983 235 T CB 0.422 69.321 68.868 0.052 0.000 1.005 235 T HN 0.474 nan 8.240 nan 0.000 0.475 236 P HA 0.279 nan 4.420 nan 0.000 0.273 236 P C -0.033 177.260 177.300 -0.013 0.000 1.428 236 P CA -0.772 62.329 63.100 0.002 0.000 0.995 236 P CB 0.090 31.791 31.700 0.002 0.000 1.286 237 L N 3.968 125.177 121.223 -0.024 0.000 2.578 237 L HA -0.052 4.288 4.340 -0.000 0.000 0.279 237 L C 1.012 177.862 176.870 -0.032 0.000 1.227 237 L CA 0.963 55.787 54.840 -0.027 0.000 0.900 237 L CB -0.634 41.378 42.059 -0.079 0.000 1.144 237 L HN 0.480 nan 8.230 nan 0.000 0.496 238 N N 1.716 120.407 118.700 -0.015 0.000 2.708 238 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 238 N C 0.619 176.122 175.510 -0.011 0.000 1.123 238 N CA 1.234 54.276 53.050 -0.013 0.000 0.739 238 N CB -1.688 36.785 38.487 -0.023 0.000 1.113 238 N HN 0.701 nan 8.380 nan 0.000 0.561 239 C N -1.004 118.289 119.300 -0.011 0.000 3.065 239 C HA 0.194 4.654 4.460 -0.000 0.000 0.285 239 C C 2.629 177.621 174.990 0.005 0.000 1.257 239 C CA 0.268 59.282 59.018 -0.005 0.000 1.691 239 C CB -0.587 27.148 27.740 -0.009 0.000 2.089 239 C HN 0.665 nan 8.230 nan 0.000 0.630 240 G N 3.010 111.809 108.800 -0.001 0.000 2.628 240 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 240 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 240 G C -0.454 174.482 174.900 0.060 0.000 1.240 240 G CA 1.434 46.542 45.100 0.015 0.000 0.792 240 G HN 0.360 nan 8.290 nan 0.000 0.593 241 P HA -0.075 nan 4.420 nan 0.000 0.214 241 P C 1.932 179.260 177.300 0.048 0.000 1.163 241 P CA 1.286 64.413 63.100 0.046 0.000 0.883 241 P CB -0.145 31.571 31.700 0.027 0.000 0.788 242 R N -0.856 119.665 120.500 0.035 0.000 2.159 242 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 242 R C 2.240 178.572 176.300 0.052 0.000 1.131 242 R CA 1.016 57.137 56.100 0.034 0.000 0.982 242 R CB -0.785 29.527 30.300 0.020 0.000 0.868 242 R HN 0.249 nan 8.270 nan 0.000 0.453 243 L N -0.727 120.542 121.223 0.076 0.000 2.307 243 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 243 L C 2.570 179.548 176.870 0.180 0.000 1.099 243 L CA 0.506 55.417 54.840 0.118 0.000 0.816 243 L CB -0.245 41.883 42.059 0.115 0.000 0.952 243 L HN 0.125 nan 8.230 nan 0.000 0.455 244 R N 0.138 120.749 120.500 0.185 0.000 2.070 244 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 244 R C 2.227 178.544 176.300 0.027 0.000 1.138 244 R CA 1.773 57.958 56.100 0.142 0.000 0.936 244 R CB -0.260 30.112 30.300 0.120 0.000 0.839 244 R HN 0.080 nan 8.270 nan 0.000 0.429 245 V N 1.496 121.429 119.914 0.031 0.000 2.220 245 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 245 V C 2.378 178.479 176.094 0.011 0.000 1.049 245 V CA 1.895 64.201 62.300 0.010 0.000 1.003 245 V CB -0.711 31.121 31.823 0.015 0.000 0.634 245 V HN 0.422 nan 8.190 nan 0.000 0.444 246 L N -0.320 120.920 121.223 0.028 0.000 2.085 246 L HA -0.249 4.090 4.340 -0.000 0.000 0.218 246 L C 1.994 178.879 176.870 0.024 0.000 1.080 246 L CA 2.171 57.029 54.840 0.030 0.000 0.776 246 L CB -0.502 41.584 42.059 0.045 0.000 0.891 246 L HN 0.292 nan 8.230 nan 0.000 0.437 247 L N -1.313 119.923 121.223 0.022 0.000 2.567 247 L HA 0.276 4.616 4.340 -0.000 0.000 0.225 247 L C 1.402 178.240 176.870 -0.053 0.000 1.119 247 L CA 0.463 55.304 54.840 0.001 0.000 0.871 247 L CB -0.358 41.720 42.059 0.031 0.000 1.036 247 L HN 0.568 nan 8.230 nan 0.000 0.459 248 G N 0.648 109.413 108.800 -0.058 0.000 2.142 248 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.225 248 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.225 248 G C 0.028 174.861 174.900 -0.112 0.000 1.015 248 G CA -0.402 44.660 45.100 -0.064 0.000 0.716 248 G HN 0.122 nan 8.290 nan 0.000 0.508 249 R N 0.059 120.452 120.500 -0.177 0.000 2.500 249 R HA 0.560 4.899 4.340 -0.000 0.000 0.275 249 R C -1.994 174.181 176.300 -0.208 0.000 1.051 249 R CA -1.991 53.939 56.100 -0.284 0.000 1.088 249 R CB -0.010 29.944 30.300 -0.578 0.000 1.063 249 R HN 0.190 nan 8.270 nan 0.000 0.511 250 P HA 0.213 nan 4.420 nan 0.000 0.277 250 P C 0.310 177.516 177.300 -0.158 0.000 1.276 250 P CA -0.352 62.656 63.100 -0.154 0.000 0.788 250 P CB 0.530 32.144 31.700 -0.145 0.000 1.114 251 S N -0.603 115.093 115.700 -0.006 0.000 2.387 251 S HA -0.144 4.325 4.470 -0.000 0.000 0.226 251 S C 1.647 176.229 174.600 -0.031 0.000 1.026 251 S CA 0.969 59.179 58.200 0.017 0.000 0.972 251 S CB -1.086 62.172 63.200 0.098 0.000 0.814 251 S HN 0.651 nan 8.310 nan 0.000 0.477 252 H N 1.345 120.371 119.070 -0.074 0.000 2.560 252 H HA 0.153 4.709 4.556 -0.000 0.000 0.283 252 H C 0.130 175.351 175.328 -0.179 0.000 1.028 252 H CA 0.571 56.432 56.048 -0.310 0.000 1.221 252 H CB -0.432 28.980 29.762 -0.585 0.000 1.363 252 H HN 0.411 nan 8.280 nan 0.000 0.594 253 E N 1.485 121.467 120.200 -0.363 0.000 2.249 253 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 253 E C -0.312 176.333 176.600 0.075 0.000 1.016 253 E CA -0.534 55.772 56.400 -0.157 0.000 0.830 253 E CB 1.458 30.980 29.700 -0.297 0.000 1.081 253 E HN 0.272 nan 8.360 nan 0.000 0.395 254 K N 2.430 122.946 120.400 0.192 0.000 2.468 254 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 254 K C -0.991 175.653 176.600 0.073 0.000 0.932 254 K CA -1.097 55.287 56.287 0.162 0.000 0.794 254 K CB 2.159 34.688 32.500 0.048 0.000 1.241 254 K HN 0.275 nan 8.250 nan 0.000 0.428 255 L N 3.686 124.828 121.223 -0.135 0.000 2.410 255 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 255 L C 0.470 177.162 176.870 -0.297 0.000 1.144 255 L CA 0.340 54.827 54.840 -0.588 0.000 0.863 255 L CB 0.403 42.129 42.059 -0.555 0.000 1.140 255 L HN 0.773 nan 8.230 nan 0.000 0.463 256 L N 6.092 127.132 121.223 -0.304 0.000 2.546 256 L HA 0.401 4.741 4.340 -0.000 0.000 0.182 256 L C 0.008 176.795 176.870 -0.139 0.000 1.167 256 L CA 0.881 55.629 54.840 -0.154 0.000 0.845 256 L CB 0.535 42.534 42.059 -0.100 0.000 1.134 256 L HN 0.486 nan 8.230 nan 0.000 0.500 257 V N -1.845 117.978 119.914 -0.153 0.000 3.102 257 V HA 0.490 4.609 4.120 -0.000 0.000 0.312 257 V C -0.924 175.102 176.094 -0.113 0.000 1.135 257 V CA -0.835 61.405 62.300 -0.099 0.000 1.022 257 V CB 1.855 33.649 31.823 -0.048 0.000 1.056 257 V HN 0.160 nan 8.190 nan 0.000 0.436 258 L N 2.622 123.807 121.223 -0.063 0.000 2.372 258 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 258 L C -1.315 175.544 176.870 -0.018 0.000 0.989 258 L CA -0.512 54.307 54.840 -0.034 0.000 0.841 258 L CB 1.267 43.319 42.059 -0.010 0.000 1.225 258 L HN 0.701 nan 8.230 nan 0.000 0.414 259 L N 6.781 127.996 121.223 -0.013 0.000 2.289 259 L HA 0.574 4.913 4.340 -0.000 0.000 0.285 259 L C -2.229 174.625 176.870 -0.027 0.000 1.049 259 L CA -1.864 52.952 54.840 -0.040 0.000 0.804 259 L CB 1.376 43.416 42.059 -0.031 0.000 1.195 259 L HN 0.423 nan 8.230 nan 0.000 0.428 260 P HA 0.239 nan 4.420 nan 0.000 0.293 260 P C -0.772 176.485 177.300 -0.071 0.000 1.300 260 P CA -0.311 62.769 63.100 -0.033 0.000 0.792 260 P CB 1.797 33.474 31.700 -0.038 0.000 0.925 261 V N 3.131 123.018 119.914 -0.045 0.000 2.581 261 V HA 0.905 5.025 4.120 -0.000 0.000 0.303 261 V C 0.856 176.903 176.094 -0.079 0.000 1.041 261 V CA 0.074 62.326 62.300 -0.079 0.000 0.907 261 V CB 1.375 33.147 31.823 -0.085 0.000 0.994 261 V HN 0.984 nan 8.190 nan 0.000 0.442 262 G N 2.115 110.841 108.800 -0.123 0.000 2.356 262 G HA2 0.373 4.333 3.960 -0.000 0.000 0.281 262 G HA3 0.373 4.333 3.960 -0.000 0.000 0.281 262 G C -2.030 172.745 174.900 -0.208 0.000 1.246 262 G CA -0.661 44.358 45.100 -0.134 0.000 0.889 262 G HN 0.363 nan 8.290 nan 0.000 0.486 263 Y N 1.379 121.676 120.300 -0.004 0.000 2.354 263 Y HA 0.518 5.067 4.550 -0.000 0.000 0.322 263 Y C -1.599 174.312 175.900 0.018 0.000 1.253 263 Y CA -1.897 56.204 58.100 0.002 0.000 1.272 263 Y CB 1.240 39.704 38.460 0.006 0.000 1.255 263 Y HN 0.217 nan 8.280 nan 0.000 0.500 264 P HA -0.009 nan 4.420 nan 0.000 0.268 264 P C -0.253 177.130 177.300 0.139 0.000 1.204 264 P CA -0.132 63.050 63.100 0.136 0.000 0.768 264 P CB 0.892 32.654 31.700 0.104 0.000 0.842 265 S N 3.817 119.605 115.700 0.147 0.000 2.598 265 S HA 0.094 4.563 4.470 -0.000 0.000 0.256 265 S C 1.440 176.077 174.600 0.061 0.000 1.350 265 S CA -0.259 58.010 58.200 0.115 0.000 0.984 265 S CB 0.431 63.718 63.200 0.146 0.000 0.930 265 S HN 0.246 nan 8.310 nan 0.000 0.577 266 R N 1.127 121.644 120.500 0.028 0.000 2.115 266 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 266 R C 0.294 176.580 176.300 -0.023 0.000 1.111 266 R CA 1.490 57.590 56.100 -0.000 0.000 0.976 266 R CB -1.208 29.086 30.300 -0.010 0.000 0.870 266 R HN 0.918 nan 8.270 nan 0.000 0.445 267 D N -1.069 119.301 120.400 -0.050 0.000 2.892 267 D HA 0.213 4.853 4.640 -0.000 0.000 0.291 267 D C -0.514 175.671 176.300 -0.192 0.000 1.341 267 D CA -0.375 53.558 54.000 -0.111 0.000 0.844 267 D CB 0.094 40.811 40.800 -0.139 0.000 1.093 267 D HN -0.025 nan 8.370 nan 0.000 0.480 268 A N 0.923 123.699 122.820 -0.074 0.000 2.492 268 A HA 0.507 4.827 4.320 -0.000 0.000 0.254 268 A C 0.823 178.393 177.584 -0.023 0.000 1.091 268 A CA -0.135 51.906 52.037 0.006 0.000 0.768 268 A CB 0.000 19.101 19.000 0.168 0.000 1.028 268 A HN 0.392 nan 8.150 nan 0.000 0.498 269 T N -0.584 113.953 114.554 -0.028 0.000 2.950 269 T HA 0.742 5.092 4.350 -0.000 0.000 0.288 269 T C -0.145 174.664 174.700 0.181 0.000 1.035 269 T CA -0.111 62.009 62.100 0.034 0.000 1.028 269 T CB 1.264 70.101 68.868 -0.052 0.000 1.109 269 T HN 1.623 nan 8.240 nan 0.000 0.514 270 V N -1.691 118.287 119.914 0.107 0.000 2.962 270 V HA 0.789 4.909 4.120 -0.000 0.000 0.313 270 V C -2.955 173.181 176.094 0.070 0.000 1.099 270 V CA -2.499 59.859 62.300 0.096 0.000 0.971 270 V CB 0.586 32.441 31.823 0.053 0.000 1.028 270 V HN 0.854 nan 8.190 nan 0.000 0.430 271 P HA 0.283 nan 4.420 nan 0.000 0.269 271 P C -0.949 176.369 177.300 0.030 0.000 1.215 271 P CA 0.108 63.236 63.100 0.046 0.000 0.780 271 P CB 0.290 32.017 31.700 0.045 0.000 0.898 272 D N 1.860 122.275 120.400 0.024 0.000 2.517 272 D HA 0.219 4.859 4.640 -0.000 0.000 0.220 272 D C -0.691 175.618 176.300 0.016 0.000 1.158 272 D CA 0.009 54.019 54.000 0.016 0.000 0.992 272 D CB -0.719 40.089 40.800 0.013 0.000 1.058 272 D HN 0.167 nan 8.370 nan 0.000 0.516 273 L N 1.689 122.922 121.223 0.015 0.000 2.332 273 L HA 0.584 4.923 4.340 -0.000 0.000 0.269 273 L C 0.653 177.531 176.870 0.012 0.000 1.016 273 L CA -1.112 53.737 54.840 0.015 0.000 0.809 273 L CB 1.338 43.407 42.059 0.017 0.000 1.280 273 L HN -0.138 nan 8.230 nan 0.000 0.447 274 K N 1.024 121.432 120.400 0.013 0.000 2.267 274 K HA 0.575 4.895 4.320 -0.000 0.000 0.246 274 K C -0.860 175.750 176.600 0.016 0.000 0.954 274 K CA -0.947 55.348 56.287 0.014 0.000 0.824 274 K CB 2.367 34.876 32.500 0.015 0.000 1.167 274 K HN 0.444 nan 8.250 nan 0.000 0.431 275 R N 1.066 121.580 120.500 0.022 0.000 2.500 275 R HA 0.226 4.566 4.340 -0.000 0.000 0.277 275 R C -0.015 176.303 176.300 0.029 0.000 1.026 275 R CA -0.390 55.727 56.100 0.029 0.000 1.058 275 R CB 0.923 31.250 30.300 0.045 0.000 1.078 275 R HN 0.346 nan 8.270 nan 0.000 0.509 276 K N 1.059 121.473 120.400 0.024 0.000 2.380 276 K HA 0.148 4.468 4.320 -0.000 0.000 0.267 276 K C -0.128 176.483 176.600 0.018 0.000 0.990 276 K CA -0.113 56.184 56.287 0.017 0.000 0.946 276 K CB 0.658 33.165 32.500 0.010 0.000 0.937 276 K HN 0.600 nan 8.250 nan 0.000 0.491 277 A N 2.071 124.898 122.820 0.010 0.000 2.386 277 A HA 0.021 4.340 4.320 -0.000 0.000 0.248 277 A C 1.110 178.688 177.584 -0.010 0.000 1.082 277 A CA -0.398 51.641 52.037 0.003 0.000 0.789 277 A CB 0.245 19.246 19.000 0.002 0.000 1.025 277 A HN 0.772 nan 8.150 nan 0.000 0.490 278 L N 1.268 122.475 121.223 -0.028 0.000 1.997 278 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 278 L C 2.070 178.924 176.870 -0.026 0.000 1.074 278 L CA 2.950 57.764 54.840 -0.043 0.000 0.763 278 L CB -0.907 41.112 42.059 -0.067 0.000 0.890 278 L HN 0.868 nan 8.230 nan 0.000 0.434 279 D N -1.584 118.805 120.400 -0.020 0.000 2.351 279 D HA -0.248 4.391 4.640 -0.000 0.000 0.216 279 D C 1.668 177.963 176.300 -0.008 0.000 0.968 279 D CA 0.862 54.855 54.000 -0.012 0.000 0.899 279 D CB -0.266 40.529 40.800 -0.009 0.000 0.907 279 D HN 0.572 nan 8.370 nan 0.000 0.514 280 Q N -0.148 119.648 119.800 -0.007 0.000 2.392 280 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 280 Q C 2.026 178.023 176.000 -0.005 0.000 0.917 280 Q CA 0.210 56.011 55.803 -0.004 0.000 0.939 280 Q CB 0.408 29.146 28.738 -0.001 0.000 1.063 280 Q HN 0.589 nan 8.270 nan 0.000 0.516 281 I N -4.784 115.782 120.570 -0.008 0.000 4.592 281 I HA 0.335 4.504 4.170 -0.000 0.000 0.329 281 I C 0.183 176.294 176.117 -0.009 0.000 1.309 281 I CA -0.312 60.984 61.300 -0.007 0.000 1.243 281 I CB 0.690 38.687 38.000 -0.005 0.000 1.241 281 I HN -0.048 nan 8.210 nan 0.000 0.434 282 M N 3.267 122.860 119.600 -0.012 0.000 2.243 282 M HA 0.623 5.103 4.480 -0.000 0.000 0.324 282 M C -1.938 174.357 176.300 -0.009 0.000 1.031 282 M CA -0.633 54.660 55.300 -0.012 0.000 0.949 282 M CB 2.255 34.844 32.600 -0.018 0.000 1.615 282 M HN -0.059 nan 8.290 nan 0.000 0.430 283 V N 3.874 123.785 119.914 -0.006 0.000 2.407 283 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 283 V C -0.247 175.847 176.094 -0.000 0.000 1.018 283 V CA -0.632 61.666 62.300 -0.003 0.000 0.842 283 V CB 1.591 33.411 31.823 -0.004 0.000 0.996 283 V HN 0.883 nan 8.190 nan 0.000 0.426 284 T N 4.543 119.100 114.554 0.005 0.000 2.771 284 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 284 T C -0.187 174.526 174.700 0.022 0.000 0.954 284 T CA -0.292 61.815 62.100 0.011 0.000 1.045 284 T CB 1.374 70.249 68.868 0.013 0.000 0.917 284 T HN 0.379 nan 8.240 nan 0.000 0.484 285 V N 4.469 124.396 119.914 0.020 0.000 2.380 285 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 285 V C 0.095 176.212 176.094 0.039 0.000 1.015 285 V CA -1.003 61.307 62.300 0.017 0.000 0.834 285 V CB 0.704 32.516 31.823 -0.018 0.000 1.009 285 V HN 1.006 nan 8.190 nan 0.000 0.428 286 H N 0.000 119.067 119.070 -0.005 0.000 2.539 286 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 286 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 286 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496