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 2a6a_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXNVLALDTS QRIRIGLRKG EDLFEISYTG EKKHAEILPV VVKKLLDELD DATA SEQUENCE LKVKDLDVVG VGIGPGGLTG LRVGIATVVG LVSPYDIPVA PLNSFEXTAK DATA SEQUENCE SCPADGVVLV ARRARKGYHY CAVYLKDKGL NPLKEPSVVS DEELEEITKE DATA SEQUENCE FSPKIVLKDD LLISPAVLVE ESERLFREKK TIHYYEIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.014 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 3 V N 1.479 121.344 119.914 -0.081 0.000 2.808 3 V HA 0.573 4.693 4.120 -0.001 0.000 0.308 3 V C -0.892 175.174 176.094 -0.047 0.000 1.099 3 V CA -0.748 61.505 62.300 -0.078 0.000 0.920 3 V CB 2.512 34.299 31.823 -0.061 0.000 1.014 3 V HN 0.533 nan 8.190 nan 0.000 0.425 4 L N 3.685 124.883 121.223 -0.042 0.000 2.365 4 L HA 1.020 5.359 4.340 -0.001 0.000 0.273 4 L C -0.185 176.678 176.870 -0.013 0.000 1.000 4 L CA -0.144 54.682 54.840 -0.022 0.000 0.819 4 L CB 1.594 43.638 42.059 -0.025 0.000 1.284 4 L HN 0.942 nan 8.230 nan 0.000 0.418 5 A N 4.475 127.294 122.820 -0.002 0.000 2.539 5 A HA 0.871 5.190 4.320 -0.001 0.000 0.296 5 A C -2.106 175.485 177.584 0.011 0.000 1.073 5 A CA -0.515 51.524 52.037 0.005 0.000 0.700 5 A CB 1.711 20.714 19.000 0.005 0.000 1.296 5 A HN 0.902 nan 8.150 nan 0.000 0.405 6 L N 1.217 122.448 121.223 0.014 0.000 2.526 6 L HA 0.702 5.041 4.340 -0.001 0.000 0.263 6 L C -1.872 175.010 176.870 0.021 0.000 0.943 6 L CA -0.107 54.745 54.840 0.019 0.000 0.859 6 L CB 2.160 44.230 42.059 0.018 0.000 1.313 6 L HN 0.763 nan 8.230 nan 0.000 0.406 7 D N 2.538 122.953 120.400 0.026 0.000 2.757 7 D HA 0.387 5.027 4.640 -0.001 0.000 0.249 7 D C -0.592 175.728 176.300 0.033 0.000 1.168 7 D CA -0.019 53.996 54.000 0.026 0.000 0.870 7 D CB 2.279 43.095 40.800 0.026 0.000 1.411 7 D HN 0.690 nan 8.370 nan 0.000 0.525 8 T N -0.100 114.472 114.554 0.030 0.000 3.293 8 T HA 0.118 4.468 4.350 -0.001 0.000 0.276 8 T C 1.352 176.071 174.700 0.032 0.000 1.003 8 T CA -0.095 62.027 62.100 0.037 0.000 0.916 8 T CB -0.123 68.766 68.868 0.035 0.000 1.134 8 T HN 0.211 nan 8.240 nan 0.000 0.530 9 S N 0.424 116.142 115.700 0.030 0.000 2.414 9 S HA -0.037 4.433 4.470 -0.001 0.000 0.227 9 S C 1.711 176.337 174.600 0.045 0.000 1.022 9 S CA 0.632 58.846 58.200 0.023 0.000 0.958 9 S CB -0.054 63.158 63.200 0.020 0.000 0.797 9 S HN 0.611 nan 8.310 nan 0.000 0.493 10 Q N 0.020 119.852 119.800 0.053 0.000 2.258 10 Q HA 0.346 4.686 4.340 -0.001 0.000 0.173 10 Q C 0.411 176.435 176.000 0.041 0.000 0.618 10 Q CA -0.456 55.381 55.803 0.056 0.000 0.841 10 Q CB 0.536 29.314 28.738 0.067 0.000 1.177 10 Q HN 0.353 nan 8.270 nan 0.000 0.441 11 R N 0.081 120.601 120.500 0.033 0.000 2.603 11 R HA 0.542 4.881 4.340 -0.001 0.000 0.231 11 R C -0.459 175.873 176.300 0.055 0.000 1.263 11 R CA -0.664 55.452 56.100 0.026 0.000 1.102 11 R CB 0.724 31.023 30.300 -0.001 0.000 1.527 11 R HN 0.180 nan 8.270 nan 0.000 0.554 12 I N 2.136 122.756 120.570 0.083 0.000 2.321 12 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 12 I C -0.239 175.927 176.117 0.082 0.000 0.998 12 I CA -0.588 60.770 61.300 0.098 0.000 1.227 12 I CB 0.893 38.983 38.000 0.151 0.000 1.368 12 I HN 0.183 nan 8.210 nan 0.000 0.466 13 R N 7.716 128.251 120.500 0.058 0.000 2.494 13 R HA 0.720 5.060 4.340 -0.001 0.000 0.305 13 R C -1.004 175.321 176.300 0.042 0.000 0.959 13 R CA -0.761 55.368 56.100 0.048 0.000 0.864 13 R CB 2.077 32.398 30.300 0.036 0.000 1.159 13 R HN 0.565 nan 8.270 nan 0.000 0.446 14 I N 0.541 121.137 120.570 0.042 0.000 2.569 14 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 14 I C 0.143 176.282 176.117 0.038 0.000 1.088 14 I CA -0.925 60.395 61.300 0.034 0.000 1.047 14 I CB 2.675 40.693 38.000 0.031 0.000 1.237 14 I HN 0.604 nan 8.210 nan 0.000 0.421 15 G N 5.460 114.278 108.800 0.030 0.000 2.513 15 G HA2 0.722 4.682 3.960 -0.001 0.000 0.317 15 G HA3 0.722 4.682 3.960 -0.001 0.000 0.317 15 G C -1.861 173.058 174.900 0.033 0.000 1.277 15 G CA -0.469 44.651 45.100 0.034 0.000 0.955 15 G HN 0.403 nan 8.290 nan 0.000 0.484 16 L N 1.756 123.016 121.223 0.062 0.000 2.439 16 L HA 0.768 5.108 4.340 -0.001 0.000 0.270 16 L C -0.336 176.574 176.870 0.068 0.000 0.972 16 L CA -0.863 54.012 54.840 0.058 0.000 0.836 16 L CB 1.819 43.920 42.059 0.070 0.000 1.255 16 L HN 0.618 nan 8.230 nan 0.000 0.404 17 R N 4.127 124.631 120.500 0.007 0.000 2.670 17 R HA 0.658 4.997 4.340 -0.001 0.000 0.289 17 R C -1.438 174.843 176.300 -0.031 0.000 0.965 17 R CA -0.834 55.245 56.100 -0.036 0.000 0.899 17 R CB 1.570 31.810 30.300 -0.099 0.000 1.173 17 R HN 0.720 nan 8.270 nan 0.000 0.456 18 K N 3.356 123.735 120.400 -0.036 0.000 2.613 18 K HA 0.332 4.651 4.320 -0.001 0.000 0.248 18 K C 0.043 176.622 176.600 -0.035 0.000 0.959 18 K CA 0.150 56.421 56.287 -0.025 0.000 0.855 18 K CB 1.363 33.863 32.500 -0.001 0.000 1.143 18 K HN 0.847 nan 8.250 nan 0.000 0.437 19 G N 2.663 111.455 108.800 -0.013 0.000 2.634 19 G HA2 -0.501 3.459 3.960 -0.001 0.000 0.309 19 G HA3 -0.501 3.459 3.960 -0.001 0.000 0.309 19 G C 0.711 175.582 174.900 -0.049 0.000 1.265 19 G CA 0.743 45.858 45.100 0.024 0.000 0.998 19 G HN 0.789 nan 8.290 nan 0.000 0.551 20 E N 0.477 120.664 120.200 -0.021 0.000 2.511 20 E HA 0.239 4.589 4.350 -0.001 0.000 0.196 20 E C 0.856 177.377 176.600 -0.132 0.000 1.066 20 E CA 1.464 57.825 56.400 -0.065 0.000 0.871 20 E CB -0.220 29.484 29.700 0.008 0.000 0.863 20 E HN 0.589 nan 8.360 nan 0.000 0.520 21 D N -0.279 120.044 120.400 -0.128 0.000 2.249 21 D HA 0.524 5.164 4.640 -0.001 0.000 0.246 21 D C -0.596 175.589 176.300 -0.192 0.000 1.114 21 D CA -0.295 53.606 54.000 -0.165 0.000 0.854 21 D CB 1.715 42.449 40.800 -0.110 0.000 1.132 21 D HN 0.282 nan 8.370 nan 0.000 0.461 22 L N 2.525 123.584 121.223 -0.273 0.000 2.470 22 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 22 L C -1.937 174.749 176.870 -0.306 0.000 0.964 22 L CA -0.576 54.142 54.840 -0.204 0.000 0.839 22 L CB 1.400 43.355 42.059 -0.174 0.000 1.276 22 L HN 0.090 nan 8.230 nan 0.000 0.403 23 F N 2.636 122.557 119.950 -0.048 0.000 2.421 23 F HA 0.602 5.128 4.527 -0.001 0.000 0.337 23 F C 0.203 175.985 175.800 -0.029 0.000 1.105 23 F CA -0.228 57.752 58.000 -0.034 0.000 1.049 23 F CB 1.781 40.764 39.000 -0.029 0.000 1.139 23 F HN 0.451 nan 8.300 nan 0.000 0.479 24 E N 3.915 124.209 120.200 0.157 0.000 2.222 24 E HA 0.659 5.008 4.350 -0.001 0.000 0.267 24 E C -1.171 175.488 176.600 0.099 0.000 0.884 24 E CA -0.666 55.789 56.400 0.092 0.000 0.764 24 E CB 2.802 32.528 29.700 0.043 0.000 1.169 24 E HN 0.423 nan 8.360 nan 0.000 0.413 25 I N 1.322 121.938 120.570 0.077 0.000 2.582 25 I HA 0.360 4.530 4.170 -0.001 0.000 0.292 25 I C -0.601 175.558 176.117 0.071 0.000 1.066 25 I CA -0.539 60.803 61.300 0.071 0.000 1.053 25 I CB 2.234 40.269 38.000 0.058 0.000 1.241 25 I HN 0.341 nan 8.210 nan 0.000 0.421 26 S N 3.880 119.629 115.700 0.082 0.000 2.548 26 S HA 0.615 5.085 4.470 -0.001 0.000 0.286 26 S C -1.621 173.071 174.600 0.153 0.000 1.098 26 S CA -0.559 57.694 58.200 0.089 0.000 0.930 26 S CB 2.040 65.270 63.200 0.049 0.000 1.070 26 S HN 0.466 nan 8.310 nan 0.000 0.480 27 Y N 1.149 121.462 120.300 0.022 0.000 2.462 27 Y HA 0.666 5.216 4.550 -0.001 0.000 0.346 27 Y C -0.749 175.168 175.900 0.029 0.000 0.976 27 Y CA -0.317 57.798 58.100 0.026 0.000 1.044 27 Y CB 1.916 40.395 38.460 0.031 0.000 1.230 27 Y HN 0.591 nan 8.280 nan 0.000 0.455 28 T N 3.982 117.952 114.554 -0.974 0.000 2.916 28 T HA 0.766 5.116 4.350 -0.001 0.000 0.298 28 T C -0.527 173.531 174.700 -1.071 0.000 1.031 28 T CA -0.057 61.592 62.100 -0.751 0.000 0.993 28 T CB 1.382 70.049 68.868 -0.335 0.000 1.045 28 T HN 1.258 nan 8.240 nan 0.000 0.454 29 G N 2.141 110.587 108.800 -0.591 0.000 2.315 29 G HA2 0.167 4.126 3.960 -0.001 0.000 0.296 29 G HA3 0.167 4.126 3.960 -0.001 0.000 0.296 29 G C -1.157 173.795 174.900 0.088 0.000 1.289 29 G CA -0.790 44.191 45.100 -0.199 0.000 0.996 29 G HN 0.897 nan 8.290 nan 0.000 0.487 30 E N 0.544 120.860 120.200 0.194 0.000 2.413 30 E HA 0.161 4.510 4.350 -0.001 0.000 0.263 30 E C 1.394 178.122 176.600 0.213 0.000 1.015 30 E CA 0.435 56.932 56.400 0.163 0.000 0.916 30 E CB 0.938 30.692 29.700 0.091 0.000 0.947 30 E HN 0.820 nan 8.360 nan 0.000 0.440 31 K N 2.123 122.591 120.400 0.114 0.000 2.211 31 K HA -0.238 4.081 4.320 -0.001 0.000 0.204 31 K C 2.224 178.803 176.600 -0.035 0.000 1.047 31 K CA 1.701 58.035 56.287 0.078 0.000 0.935 31 K CB -0.635 31.890 32.500 0.042 0.000 0.728 31 K HN 0.490 nan 8.250 nan 0.000 0.452 32 K N 1.954 122.270 120.400 -0.139 0.000 2.052 32 K HA -0.225 4.094 4.320 -0.001 0.000 0.215 32 K C 1.935 178.365 176.600 -0.283 0.000 1.053 32 K CA 2.178 58.301 56.287 -0.274 0.000 0.934 32 K CB -1.565 30.645 32.500 -0.482 0.000 0.717 32 K HN 0.546 nan 8.250 nan 0.000 0.450 33 H N -0.635 118.371 119.070 -0.106 0.000 2.529 33 H HA 0.284 4.840 4.556 -0.001 0.000 0.277 33 H C 2.517 177.562 175.328 -0.472 0.000 0.999 33 H CA 0.766 56.656 56.048 -0.263 0.000 1.256 33 H CB -0.458 29.162 29.762 -0.237 0.000 1.402 33 H HN 0.587 nan 8.280 nan 0.000 0.566 34 A N 1.777 124.369 122.820 -0.379 0.000 2.032 34 A HA -0.248 4.072 4.320 -0.001 0.000 0.221 34 A C 2.330 179.821 177.584 -0.155 0.000 1.165 34 A CA 1.620 53.478 52.037 -0.300 0.000 0.645 34 A CB -0.465 18.469 19.000 -0.109 0.000 0.807 34 A HN 0.713 nan 8.150 nan 0.000 0.453 35 E N -0.537 119.596 120.200 -0.112 0.000 2.208 35 E HA -0.263 4.087 4.350 -0.001 0.000 0.202 35 E C 1.639 178.198 176.600 -0.069 0.000 1.014 35 E CA 1.661 58.019 56.400 -0.071 0.000 0.819 35 E CB -0.540 29.127 29.700 -0.055 0.000 0.735 35 E HN 0.538 nan 8.360 nan 0.000 0.469 36 I N 0.777 121.293 120.570 -0.089 0.000 2.761 36 I HA -0.090 4.080 4.170 -0.001 0.000 0.261 36 I C 2.035 178.106 176.117 -0.078 0.000 1.198 36 I CA 0.599 61.852 61.300 -0.078 0.000 1.482 36 I CB 0.046 37.998 38.000 -0.080 0.000 1.100 36 I HN 0.138 nan 8.210 nan 0.000 0.445 37 L N 0.941 122.111 121.223 -0.088 0.000 2.042 37 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 37 L C -0.316 176.523 176.870 -0.051 0.000 1.076 37 L CA 1.408 56.210 54.840 -0.063 0.000 0.749 37 L CB -2.097 39.933 42.059 -0.048 0.000 0.893 37 L HN 0.231 nan 8.230 nan 0.000 0.432 38 P HA -0.097 nan 4.420 nan 0.000 0.218 38 P C 1.878 179.149 177.300 -0.049 0.000 1.149 38 P CA 0.928 64.004 63.100 -0.041 0.000 0.817 38 P CB 0.070 31.751 31.700 -0.032 0.000 0.785 39 V N -0.448 119.435 119.914 -0.051 0.000 2.307 39 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 39 V C 2.477 178.529 176.094 -0.069 0.000 1.045 39 V CA 1.679 63.947 62.300 -0.054 0.000 1.024 39 V CB -1.324 30.470 31.823 -0.049 0.000 0.651 39 V HN -0.038 nan 8.190 nan 0.000 0.449 40 V N -0.011 119.858 119.914 -0.075 0.000 2.252 40 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 40 V C 2.464 178.481 176.094 -0.127 0.000 1.056 40 V CA 2.233 64.475 62.300 -0.098 0.000 1.022 40 V CB -0.543 31.230 31.823 -0.083 0.000 0.641 40 V HN 0.418 nan 8.190 nan 0.000 0.445 41 V N -0.088 119.765 119.914 -0.102 0.000 2.490 41 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 41 V C 2.411 178.438 176.094 -0.112 0.000 1.061 41 V CA 2.213 64.448 62.300 -0.109 0.000 1.064 41 V CB -0.708 31.074 31.823 -0.068 0.000 0.670 41 V HN 0.540 nan 8.190 nan 0.000 0.461 42 K N 0.557 120.903 120.400 -0.091 0.000 2.155 42 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 42 K C 2.043 178.586 176.600 -0.097 0.000 1.052 42 K CA 1.355 57.593 56.287 -0.081 0.000 0.948 42 K CB -0.183 32.281 32.500 -0.060 0.000 0.728 42 K HN 0.358 nan 8.250 nan 0.000 0.448 43 K N 0.199 120.530 120.400 -0.115 0.000 2.057 43 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 43 K C 1.998 178.489 176.600 -0.182 0.000 1.050 43 K CA 1.413 57.624 56.287 -0.125 0.000 0.935 43 K CB -0.194 32.234 32.500 -0.120 0.000 0.715 43 K HN 0.132 nan 8.250 nan 0.000 0.439 44 L N 0.958 122.017 121.223 -0.273 0.000 2.042 44 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 44 L C 2.394 179.134 176.870 -0.217 0.000 1.076 44 L CA 1.216 55.803 54.840 -0.421 0.000 0.749 44 L CB -0.597 41.110 42.059 -0.587 0.000 0.893 44 L HN 0.176 nan 8.230 nan 0.000 0.432 45 L N -0.528 120.610 121.223 -0.142 0.000 2.083 45 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 45 L C 2.267 179.099 176.870 -0.064 0.000 1.083 45 L CA 1.083 55.873 54.840 -0.083 0.000 0.752 45 L CB -0.530 41.484 42.059 -0.076 0.000 0.899 45 L HN 0.266 nan 8.230 nan 0.000 0.433 46 D N -0.480 119.878 120.400 -0.071 0.000 2.123 46 D HA -0.193 4.446 4.640 -0.001 0.000 0.200 46 D C 2.048 178.325 176.300 -0.038 0.000 0.976 46 D CA 1.002 54.972 54.000 -0.051 0.000 0.831 46 D CB -0.005 40.765 40.800 -0.050 0.000 0.974 46 D HN 0.219 nan 8.370 nan 0.000 0.469 47 E N 0.856 121.026 120.200 -0.051 0.000 2.130 47 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 47 E C 1.898 178.511 176.600 0.021 0.000 0.998 47 E CA 0.903 57.293 56.400 -0.017 0.000 0.806 47 E CB -0.372 29.307 29.700 -0.035 0.000 0.738 47 E HN 0.264 nan 8.360 nan 0.000 0.459 48 L N -0.067 121.169 121.223 0.021 0.000 2.558 48 L HA 0.063 4.402 4.340 -0.001 0.000 0.225 48 L C 0.525 177.402 176.870 0.012 0.000 1.128 48 L CA 0.509 55.375 54.840 0.044 0.000 0.868 48 L CB -0.084 42.014 42.059 0.064 0.000 1.006 48 L HN 0.161 nan 8.230 nan 0.000 0.454 49 D N 0.684 121.081 120.400 -0.005 0.000 2.835 49 D HA -0.194 4.446 4.640 -0.001 0.000 0.230 49 D C -0.440 175.846 176.300 -0.023 0.000 1.130 49 D CA 0.612 54.604 54.000 -0.013 0.000 0.738 49 D CB -1.081 39.715 40.800 -0.006 0.000 1.090 49 D HN 0.137 nan 8.370 nan 0.000 0.433 50 L N 0.780 121.984 121.223 -0.032 0.000 2.287 50 L HA 0.364 4.704 4.340 -0.001 0.000 0.287 50 L C 1.101 177.931 176.870 -0.067 0.000 1.022 50 L CA -0.683 54.128 54.840 -0.048 0.000 0.814 50 L CB 1.400 43.431 42.059 -0.047 0.000 1.217 50 L HN -0.156 nan 8.230 nan 0.000 0.420 51 K N 1.673 122.024 120.400 -0.081 0.000 2.098 51 K HA 0.210 4.530 4.320 -0.001 0.000 0.257 51 K C 0.939 177.437 176.600 -0.169 0.000 0.999 51 K CA -0.637 55.581 56.287 -0.115 0.000 0.924 51 K CB 2.120 34.554 32.500 -0.109 0.000 1.028 51 K HN 0.300 nan 8.250 nan 0.000 0.466 52 V N 2.469 122.246 119.914 -0.230 0.000 2.469 52 V HA -0.281 3.838 4.120 -0.001 0.000 0.251 52 V C 2.115 177.963 176.094 -0.408 0.000 1.064 52 V CA 1.930 64.055 62.300 -0.292 0.000 1.066 52 V CB -0.759 30.866 31.823 -0.331 0.000 0.667 52 V HN 0.799 nan 8.190 nan 0.000 0.461 53 K N -0.263 119.809 120.400 -0.547 0.000 2.365 53 K HA -0.131 4.188 4.320 -0.001 0.000 0.199 53 K C 1.125 177.605 176.600 -0.199 0.000 1.045 53 K CA 1.533 57.544 56.287 -0.460 0.000 0.962 53 K CB -0.264 32.005 32.500 -0.386 0.000 0.759 53 K HN 0.351 nan 8.250 nan 0.000 0.469 54 D N 1.315 121.616 120.400 -0.166 0.000 2.363 54 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 54 D C 0.425 176.661 176.300 -0.106 0.000 1.020 54 D CA 0.368 54.306 54.000 -0.104 0.000 0.892 54 D CB 0.050 40.800 40.800 -0.083 0.000 0.900 54 D HN 0.233 nan 8.370 nan 0.000 0.531 55 L N 1.165 122.312 121.223 -0.127 0.000 2.397 55 L HA 0.085 4.424 4.340 -0.001 0.000 0.271 55 L C 1.411 178.194 176.870 -0.146 0.000 1.148 55 L CA -0.278 54.486 54.840 -0.125 0.000 0.825 55 L CB 1.040 43.032 42.059 -0.113 0.000 1.117 55 L HN -0.246 nan 8.230 nan 0.000 0.456 56 D N 1.015 121.279 120.400 -0.227 0.000 2.216 56 D HA 0.052 4.692 4.640 -0.001 0.000 0.208 56 D C 0.101 176.131 176.300 -0.451 0.000 0.960 56 D CA 1.059 54.816 54.000 -0.405 0.000 0.861 56 D CB 1.050 41.472 40.800 -0.630 0.000 0.985 56 D HN 0.219 nan 8.370 nan 0.000 0.493 57 V N 0.282 120.009 119.914 -0.312 0.000 3.077 57 V HA 0.330 4.449 4.120 -0.001 0.000 0.299 57 V C -1.829 174.213 176.094 -0.086 0.000 1.276 57 V CA -0.677 61.521 62.300 -0.171 0.000 0.993 57 V CB 2.511 34.227 31.823 -0.178 0.000 1.076 57 V HN -0.242 nan 8.190 nan 0.000 0.434 58 V N 4.852 124.750 119.914 -0.026 0.000 2.487 58 V HA 0.808 4.928 4.120 -0.001 0.000 0.298 58 V C 0.682 176.780 176.094 0.008 0.000 1.028 58 V CA 0.158 62.452 62.300 -0.010 0.000 0.860 58 V CB 1.606 33.433 31.823 0.006 0.000 0.991 58 V HN 1.160 nan 8.190 nan 0.000 0.427 59 G N 2.470 111.273 108.800 0.006 0.000 2.367 59 G HA2 0.596 4.556 3.960 -0.001 0.000 0.314 59 G HA3 0.596 4.556 3.960 -0.001 0.000 0.314 59 G C -1.192 173.716 174.900 0.014 0.000 1.130 59 G CA -0.491 44.617 45.100 0.012 0.000 0.864 59 G HN 0.722 nan 8.290 nan 0.000 0.486 60 V N 1.587 121.510 119.914 0.015 0.000 2.733 60 V HA 0.771 4.891 4.120 -0.001 0.000 0.306 60 V C 0.560 176.660 176.094 0.009 0.000 1.084 60 V CA -0.173 62.136 62.300 0.015 0.000 0.905 60 V CB 1.694 33.529 31.823 0.020 0.000 1.010 60 V HN 1.111 nan 8.190 nan 0.000 0.424 61 G N 5.030 113.835 108.800 0.009 0.000 2.442 61 G HA2 0.439 4.399 3.960 -0.001 0.000 0.249 61 G HA3 0.439 4.399 3.960 -0.001 0.000 0.249 61 G C 0.430 175.324 174.900 -0.009 0.000 1.263 61 G CA 0.184 45.285 45.100 0.002 0.000 0.846 61 G HN 1.391 nan 8.290 nan 0.000 0.555 62 I N 0.098 120.653 120.570 -0.025 0.000 4.050 62 I HA 0.565 4.735 4.170 -0.001 0.000 0.327 62 I C 0.743 176.810 176.117 -0.084 0.000 1.473 62 I CA 0.022 61.297 61.300 -0.042 0.000 1.124 62 I CB -0.090 37.889 38.000 -0.035 0.000 1.129 62 I HN 0.930 nan 8.210 nan 0.000 0.428 63 G N 1.917 110.655 108.800 -0.104 0.000 2.483 63 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.521 63 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.521 63 G C -3.142 171.576 174.900 -0.304 0.000 1.278 63 G CA -0.917 44.060 45.100 -0.206 0.000 0.965 63 G HN 0.136 nan 8.290 nan 0.000 0.504 64 P HA 0.494 nan 4.420 nan 0.000 0.267 64 P C 0.725 177.680 177.300 -0.575 0.000 1.200 64 P CA 1.309 63.890 63.100 -0.865 0.000 0.772 64 P CB 1.114 31.878 31.700 -1.560 0.000 0.855 65 G N 0.464 108.978 108.800 -0.478 0.000 2.341 65 G HA2 0.472 4.432 3.960 -0.001 0.000 0.299 65 G HA3 0.472 4.432 3.960 -0.001 0.000 0.299 65 G C -0.675 174.222 174.900 -0.005 0.000 1.274 65 G CA -0.221 44.799 45.100 -0.134 0.000 0.853 65 G HN 0.564 nan 8.290 nan 0.000 0.493 66 G N -0.529 108.303 108.800 0.054 0.000 2.272 66 G HA2 0.442 4.401 3.960 -0.001 0.000 0.247 66 G HA3 0.442 4.401 3.960 -0.001 0.000 0.247 66 G C 1.031 175.949 174.900 0.031 0.000 1.272 66 G CA 0.336 45.473 45.100 0.060 0.000 0.921 66 G HN 0.888 nan 8.290 nan 0.000 0.495 67 L N 3.205 124.451 121.223 0.038 0.000 2.027 67 L HA -0.041 4.299 4.340 -0.001 0.000 0.206 67 L C 2.927 179.809 176.870 0.019 0.000 1.074 67 L CA 2.465 57.318 54.840 0.022 0.000 0.745 67 L CB -0.778 41.299 42.059 0.030 0.000 0.898 67 L HN 0.575 nan 8.230 nan 0.000 0.433 68 T N -0.644 113.925 114.554 0.024 0.000 2.684 68 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 68 T C 1.663 176.376 174.700 0.022 0.000 1.036 68 T CA 1.373 63.486 62.100 0.022 0.000 1.148 68 T CB -0.892 67.989 68.868 0.023 0.000 0.863 68 T HN 0.580 nan 8.240 nan 0.000 0.436 69 G N 0.828 109.643 108.800 0.026 0.000 2.432 69 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.219 69 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.219 69 G C 1.496 176.410 174.900 0.022 0.000 1.135 69 G CA 0.393 45.510 45.100 0.029 0.000 0.767 69 G HN 0.424 nan 8.290 nan 0.000 0.550 70 L N -0.618 120.613 121.223 0.013 0.000 2.044 70 L HA 0.064 4.403 4.340 -0.001 0.000 0.205 70 L C 3.087 179.963 176.870 0.010 0.000 1.075 70 L CA 0.780 55.623 54.840 0.005 0.000 0.747 70 L CB -0.307 41.744 42.059 -0.014 0.000 0.903 70 L HN 0.073 nan 8.230 nan 0.000 0.435 71 R N -0.579 119.928 120.500 0.012 0.000 2.117 71 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 71 R C 2.196 178.508 176.300 0.020 0.000 1.143 71 R CA 1.369 57.479 56.100 0.016 0.000 0.968 71 R CB -0.468 29.841 30.300 0.016 0.000 0.863 71 R HN 0.165 nan 8.270 nan 0.000 0.444 72 V N -0.483 119.443 119.914 0.020 0.000 2.323 72 V HA -0.122 3.997 4.120 -0.001 0.000 0.244 72 V C 2.304 178.411 176.094 0.021 0.000 1.041 72 V CA 2.099 64.411 62.300 0.020 0.000 1.025 72 V CB -0.810 31.026 31.823 0.020 0.000 0.656 72 V HN 0.561 nan 8.190 nan 0.000 0.451 73 G N -0.164 108.649 108.800 0.022 0.000 2.418 73 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 73 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 73 G C 1.594 176.508 174.900 0.024 0.000 1.158 73 G CA 0.968 46.081 45.100 0.023 0.000 0.771 73 G HN 0.476 nan 8.290 nan 0.000 0.545 74 I N 1.348 121.934 120.570 0.025 0.000 2.179 74 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 74 I C 3.277 179.419 176.117 0.041 0.000 1.088 74 I CA 1.018 62.338 61.300 0.033 0.000 1.357 74 I CB -0.177 37.842 38.000 0.031 0.000 1.051 74 I HN 0.235 nan 8.210 nan 0.000 0.409 75 A N 0.202 123.043 122.820 0.035 0.000 1.933 75 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 75 A C 2.370 179.970 177.584 0.027 0.000 1.175 75 A CA 2.385 54.442 52.037 0.034 0.000 0.628 75 A CB -1.069 17.947 19.000 0.027 0.000 0.814 75 A HN 0.399 nan 8.150 nan 0.000 0.444 76 T N -0.444 114.123 114.554 0.022 0.000 2.746 76 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 76 T C 1.857 176.568 174.700 0.019 0.000 1.039 76 T CA 1.544 63.654 62.100 0.016 0.000 1.142 76 T CB -0.382 68.494 68.868 0.014 0.000 0.866 76 T HN 0.155 nan 8.240 nan 0.000 0.444 77 V N 1.244 121.175 119.914 0.028 0.000 2.358 77 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 77 V C 2.668 178.786 176.094 0.040 0.000 1.047 77 V CA 1.161 63.482 62.300 0.036 0.000 1.035 77 V CB -0.637 31.212 31.823 0.043 0.000 0.658 77 V HN 0.310 nan 8.190 nan 0.000 0.452 78 V N 1.013 120.957 119.914 0.051 0.000 2.332 78 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 78 V C 2.639 178.701 176.094 -0.054 0.000 1.055 78 V CA 2.282 64.606 62.300 0.040 0.000 1.038 78 V CB -1.433 30.445 31.823 0.093 0.000 0.651 78 V HN 0.620 nan 8.190 nan 0.000 0.450 79 G N -0.619 108.167 108.800 -0.023 0.000 2.432 79 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 79 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 79 G C 1.563 176.445 174.900 -0.030 0.000 1.135 79 G CA 1.097 46.175 45.100 -0.036 0.000 0.767 79 G HN 0.449 nan 8.290 nan 0.000 0.550 80 L N 0.971 122.194 121.223 -0.000 0.000 2.095 80 L HA 0.108 4.448 4.340 -0.001 0.000 0.204 80 L C 2.746 179.674 176.870 0.097 0.000 1.080 80 L CA 1.746 56.611 54.840 0.043 0.000 0.759 80 L CB 0.038 42.115 42.059 0.031 0.000 0.914 80 L HN 0.175 nan 8.230 nan 0.000 0.439 81 V N -4.440 115.497 119.914 0.039 0.000 3.565 81 V HA 0.096 4.216 4.120 -0.001 0.000 0.260 81 V C 2.229 178.282 176.094 -0.069 0.000 1.231 81 V CA 0.807 63.163 62.300 0.094 0.000 1.100 81 V CB -0.613 31.273 31.823 0.106 0.000 0.807 81 V HN 0.454 nan 8.190 nan 0.000 0.454 82 S N 1.696 117.146 115.700 -0.418 0.000 2.400 82 S HA -0.044 4.426 4.470 -0.001 0.000 0.232 82 S C 0.048 174.378 174.600 -0.449 0.000 1.025 82 S CA 1.558 59.205 58.200 -0.921 0.000 0.993 82 S CB -2.020 60.573 63.200 -1.011 0.000 0.808 82 S HN 0.590 nan 8.310 nan 0.000 0.478 83 P HA -0.029 nan 4.420 nan 0.000 0.218 83 P C 0.420 177.310 177.300 -0.684 0.000 1.149 83 P CA 1.084 63.792 63.100 -0.652 0.000 0.817 83 P CB -0.192 30.871 31.700 -1.061 0.000 0.785 84 Y N -2.611 117.686 120.300 -0.005 0.000 2.481 84 Y HA 0.261 4.811 4.550 -0.001 0.000 0.247 84 Y C 0.530 176.494 175.900 0.107 0.000 1.151 84 Y CA -0.651 57.474 58.100 0.043 0.000 1.238 84 Y CB -0.544 37.929 38.460 0.023 0.000 1.179 84 Y HN -0.153 nan 8.280 nan 0.000 0.524 85 D N 1.190 121.748 120.400 0.264 0.000 2.708 85 D HA -0.183 4.457 4.640 -0.001 0.000 0.236 85 D C -0.484 176.001 176.300 0.308 0.000 1.146 85 D CA 0.306 54.550 54.000 0.407 0.000 0.662 85 D CB -0.843 40.205 40.800 0.412 0.000 1.059 85 D HN 0.106 nan 8.370 nan 0.000 0.428 86 I N 0.314 121.034 120.570 0.251 0.000 2.683 86 I HA 0.096 4.265 4.170 -0.001 0.000 0.286 86 I C -1.415 174.781 176.117 0.132 0.000 1.175 86 I CA -1.426 59.968 61.300 0.157 0.000 1.429 86 I CB -0.496 37.560 38.000 0.095 0.000 1.371 86 I HN 0.024 nan 8.210 nan 0.000 0.569 87 P HA 0.066 nan 4.420 nan 0.000 0.265 87 P C -0.457 176.867 177.300 0.041 0.000 1.187 87 P CA 0.084 63.207 63.100 0.039 0.000 0.766 87 P CB 0.550 32.338 31.700 0.146 0.000 0.820 88 V N 2.647 122.562 119.914 0.001 0.000 2.495 88 V HA 0.596 4.716 4.120 -0.001 0.000 0.298 88 V C 0.169 176.268 176.094 0.008 0.000 1.031 88 V CA -0.805 61.506 62.300 0.017 0.000 0.871 88 V CB 1.708 33.546 31.823 0.024 0.000 0.988 88 V HN 0.614 nan 8.190 nan 0.000 0.432 89 A N 7.563 130.397 122.820 0.023 0.000 2.253 89 A HA 0.777 5.097 4.320 -0.001 0.000 0.316 89 A C -2.522 175.070 177.584 0.012 0.000 1.327 89 A CA -1.623 50.428 52.037 0.023 0.000 0.917 89 A CB 0.481 19.506 19.000 0.042 0.000 1.162 89 A HN 0.569 nan 8.150 nan 0.000 0.535 90 P HA 0.382 nan 4.420 nan 0.000 0.280 90 P C -0.957 176.344 177.300 0.001 0.000 1.244 90 P CA 0.049 63.149 63.100 -0.000 0.000 0.784 90 P CB 1.011 32.707 31.700 -0.008 0.000 0.913 91 L N 2.916 124.139 121.223 0.001 0.000 2.356 91 L HA 0.416 4.756 4.340 -0.001 0.000 0.277 91 L C 0.679 177.548 176.870 -0.003 0.000 0.996 91 L CA -0.890 53.951 54.840 0.002 0.000 0.822 91 L CB 1.600 43.662 42.059 0.006 0.000 1.256 91 L HN 0.336 nan 8.230 nan 0.000 0.413 92 N N 1.344 120.045 118.700 0.001 0.000 2.420 92 N HA 0.056 4.795 4.740 -0.001 0.000 0.262 92 N C 0.687 176.216 175.510 0.031 0.000 1.144 92 N CA 0.191 53.244 53.050 0.006 0.000 0.952 92 N CB 1.481 39.986 38.487 0.032 0.000 1.081 92 N HN 0.588 nan 8.380 nan 0.000 0.480 93 S N 3.549 119.265 115.700 0.027 0.000 2.383 93 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 93 S C 1.369 176.119 174.600 0.250 0.000 1.030 93 S CA 0.838 59.097 58.200 0.098 0.000 1.002 93 S CB -0.214 63.028 63.200 0.069 0.000 0.829 93 S HN 0.567 nan 8.310 nan 0.000 0.467 94 F N 1.776 121.727 119.950 0.002 0.000 2.259 94 F HA 0.153 4.680 4.527 -0.001 0.000 0.298 94 F C 1.544 177.302 175.800 -0.069 0.000 1.088 94 F CA -0.206 57.825 58.000 0.050 0.000 1.358 94 F CB -0.801 38.302 39.000 0.171 0.000 1.040 94 F HN 0.220 nan 8.300 nan 0.000 0.505 98 A N 1.781 124.519 122.820 -0.137 0.000 1.892 98 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 98 A C 1.927 179.434 177.584 -0.128 0.000 1.188 98 A CA 2.159 54.101 52.037 -0.158 0.000 0.631 98 A CB -0.555 18.242 19.000 -0.338 0.000 0.822 98 A HN 0.506 nan 8.150 nan 0.000 0.447 99 K N -0.003 120.312 120.400 -0.141 0.000 2.365 99 K HA 0.024 4.344 4.320 -0.001 0.000 0.199 99 K C 1.577 178.143 176.600 -0.057 0.000 1.045 99 K CA 0.999 57.230 56.287 -0.094 0.000 0.962 99 K CB -0.032 32.413 32.500 -0.091 0.000 0.759 99 K HN 0.387 nan 8.250 nan 0.000 0.469 100 S N 0.295 115.963 115.700 -0.052 0.000 2.593 100 S HA -0.014 4.456 4.470 -0.001 0.000 0.217 100 S C 0.396 174.978 174.600 -0.031 0.000 0.966 100 S CA -0.101 58.078 58.200 -0.034 0.000 0.914 100 S CB -0.091 63.092 63.200 -0.028 0.000 0.776 100 S HN 0.346 nan 8.310 nan 0.000 0.523 101 C N 3.200 122.478 119.300 -0.036 0.000 2.273 101 C HA 0.485 4.945 4.460 -0.001 0.000 0.328 101 C C -1.476 173.500 174.990 -0.022 0.000 1.275 101 C CA -2.250 56.751 59.018 -0.029 0.000 1.704 101 C CB 0.530 28.251 27.740 -0.032 0.000 2.326 101 C HN 0.248 nan 8.230 nan 0.000 0.517 102 P HA -0.028 nan 4.420 nan 0.000 0.215 102 P C 0.592 177.887 177.300 -0.009 0.000 1.157 102 P CA 1.385 64.478 63.100 -0.012 0.000 0.868 102 P CB -0.089 31.606 31.700 -0.010 0.000 0.788 103 A N 0.107 122.922 122.820 -0.008 0.000 2.547 103 A HA 0.063 4.382 4.320 -0.001 0.000 0.233 103 A C 0.284 177.867 177.584 -0.001 0.000 1.067 103 A CA 0.414 52.449 52.037 -0.003 0.000 0.763 103 A CB -0.488 18.510 19.000 -0.002 0.000 1.007 103 A HN 0.048 nan 8.150 nan 0.000 0.506 104 D N -0.964 119.439 120.400 0.004 0.000 2.440 104 D HA 0.733 5.372 4.640 -0.001 0.000 0.258 104 D C 0.682 176.992 176.300 0.017 0.000 1.092 104 D CA 1.103 55.109 54.000 0.010 0.000 1.016 104 D CB 1.437 42.243 40.800 0.010 0.000 1.141 104 D HN 1.191 nan 8.370 nan 0.000 0.552 105 G N -1.402 107.414 108.800 0.026 0.000 2.362 105 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.517 105 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.517 105 G C -1.230 173.697 174.900 0.046 0.000 1.256 105 G CA -0.620 44.500 45.100 0.033 0.000 1.027 105 G HN 0.455 nan 8.290 nan 0.000 0.491 106 V N 0.439 120.383 119.914 0.050 0.000 2.455 106 V HA 0.488 4.608 4.120 -0.001 0.000 0.273 106 V C 0.562 176.680 176.094 0.041 0.000 1.045 106 V CA -0.374 61.961 62.300 0.059 0.000 0.976 106 V CB 1.005 32.874 31.823 0.077 0.000 0.993 106 V HN 0.832 nan 8.190 nan 0.000 0.475 107 V N 6.883 126.826 119.914 0.048 0.000 2.384 107 V HA 0.429 4.548 4.120 -0.001 0.000 0.287 107 V C -0.191 175.906 176.094 0.004 0.000 1.020 107 V CA -0.518 61.805 62.300 0.038 0.000 0.850 107 V CB 1.731 33.597 31.823 0.073 0.000 0.987 107 V HN 0.734 nan 8.190 nan 0.000 0.436 108 L N 6.352 127.550 121.223 -0.043 0.000 2.275 108 L HA 0.697 5.037 4.340 -0.001 0.000 0.288 108 L C -0.780 176.032 176.870 -0.097 0.000 1.046 108 L CA -0.209 54.574 54.840 -0.095 0.000 0.805 108 L CB 1.446 43.446 42.059 -0.098 0.000 1.193 108 L HN 0.468 nan 8.230 nan 0.000 0.426 109 V N 4.846 124.677 119.914 -0.139 0.000 2.448 109 V HA 0.868 4.988 4.120 -0.001 0.000 0.295 109 V C -0.088 175.782 176.094 -0.373 0.000 1.025 109 V CA -0.332 61.779 62.300 -0.317 0.000 0.859 109 V CB 1.217 32.752 31.823 -0.479 0.000 0.988 109 V HN 0.904 nan 8.190 nan 0.000 0.431 110 A N 5.011 127.654 122.820 -0.294 0.000 2.515 110 A HA 0.971 5.291 4.320 -0.001 0.000 0.298 110 A C -0.768 176.888 177.584 0.121 0.000 1.059 110 A CA -0.821 51.209 52.037 -0.013 0.000 0.698 110 A CB 2.147 21.149 19.000 0.004 0.000 1.289 110 A HN 0.855 nan 8.150 nan 0.000 0.404 111 R N 0.668 121.434 120.500 0.443 0.000 2.774 111 R HA 0.611 4.950 4.340 -0.001 0.000 0.272 111 R C -0.585 175.959 176.300 0.406 0.000 1.000 111 R CA -0.786 55.578 56.100 0.441 0.000 0.906 111 R CB 1.532 32.136 30.300 0.506 0.000 1.227 111 R HN 0.868 nan 8.270 nan 0.000 0.468 112 R N 1.620 122.208 120.500 0.147 0.000 2.491 112 R HA 0.268 4.607 4.340 -0.001 0.000 0.283 112 R C -0.148 176.066 176.300 -0.142 0.000 1.072 112 R CA 0.987 56.923 56.100 -0.275 0.000 1.048 112 R CB 1.119 31.281 30.300 -0.230 0.000 0.983 112 R HN 0.762 nan 8.270 nan 0.000 0.450 113 A N 5.065 127.697 122.820 -0.314 0.000 1.999 113 A HA 0.208 4.528 4.320 -0.001 0.000 0.200 113 A C 0.111 177.581 177.584 -0.190 0.000 1.363 113 A CA 0.434 52.230 52.037 -0.401 0.000 0.844 113 A CB 0.199 18.669 19.000 -0.882 0.000 0.954 113 A HN 0.829 nan 8.150 nan 0.000 0.481 114 R N -1.670 118.757 120.500 -0.122 0.000 2.826 114 R HA 0.420 4.760 4.340 -0.001 0.000 0.269 114 R C -1.224 175.085 176.300 0.015 0.000 1.031 114 R CA -0.967 55.109 56.100 -0.041 0.000 0.900 114 R CB 0.335 30.611 30.300 -0.041 0.000 1.318 114 R HN -0.076 nan 8.270 nan 0.000 0.447 115 K N 0.344 120.769 120.400 0.040 0.000 2.437 115 K HA 0.101 4.421 4.320 -0.001 0.000 0.277 115 K C 0.532 177.194 176.600 0.102 0.000 1.073 115 K CA 1.996 58.309 56.287 0.044 0.000 1.105 115 K CB 0.218 32.742 32.500 0.041 0.000 0.881 115 K HN 0.834 nan 8.250 nan 0.000 0.475 116 G N 2.722 111.507 108.800 -0.025 0.000 2.157 116 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G C -0.770 173.832 174.900 -0.497 0.000 0.979 116 G CA -0.091 44.875 45.100 -0.224 0.000 0.650 116 G HN 0.584 nan 8.290 nan 0.000 0.529 117 Y N -1.127 119.120 120.300 -0.087 0.000 2.544 117 Y HA 0.716 5.266 4.550 -0.001 0.000 0.342 117 Y C 0.070 175.841 175.900 -0.214 0.000 1.062 117 Y CA -0.996 57.054 58.100 -0.084 0.000 1.023 117 Y CB 1.809 40.192 38.460 -0.129 0.000 1.308 117 Y HN 0.238 nan 8.280 nan 0.000 0.457 118 H N -0.236 118.865 119.070 0.053 0.000 2.768 118 H HA 0.455 5.011 4.556 -0.001 0.000 0.371 118 H C -1.534 173.797 175.328 0.005 0.000 1.151 118 H CA -1.056 55.004 56.048 0.019 0.000 1.165 118 H CB 1.298 31.102 29.762 0.069 0.000 1.722 118 H HN 0.461 nan 8.280 nan 0.000 0.543 119 Y N 0.413 120.887 120.300 0.289 0.000 2.359 119 Y HA 0.311 4.860 4.550 -0.001 0.000 0.330 119 Y C 0.353 176.505 175.900 0.420 0.000 1.143 119 Y CA 0.032 58.284 58.100 0.254 0.000 1.318 119 Y CB 0.822 39.360 38.460 0.131 0.000 1.234 119 Y HN 0.434 nan 8.280 nan 0.000 0.522 120 C N 3.162 122.753 119.300 0.485 0.000 2.609 120 C HA 0.955 5.414 4.460 -0.001 0.000 0.313 120 C C -0.731 174.425 174.990 0.277 0.000 1.175 120 C CA -0.345 58.886 59.018 0.356 0.000 1.434 120 C CB -0.180 27.657 27.740 0.162 0.000 2.005 120 C HN 1.002 nan 8.230 nan 0.000 0.471 121 A N 3.958 126.888 122.820 0.183 0.000 2.566 121 A HA 0.919 5.238 4.320 -0.001 0.000 0.292 121 A C -1.688 175.693 177.584 -0.337 0.000 1.112 121 A CA -0.444 51.548 52.037 -0.075 0.000 0.707 121 A CB 1.645 20.677 19.000 0.054 0.000 1.302 121 A HN 1.179 nan 8.150 nan 0.000 0.409 122 V N 0.869 120.404 119.914 -0.632 0.000 2.638 122 V HA 0.568 4.688 4.120 -0.001 0.000 0.306 122 V C -1.525 174.143 176.094 -0.710 0.000 1.052 122 V CA -0.418 61.511 62.300 -0.619 0.000 0.885 122 V CB 1.220 32.537 31.823 -0.842 0.000 0.999 122 V HN 0.791 nan 8.190 nan 0.000 0.424 123 Y N 3.454 123.697 120.300 -0.095 0.000 2.524 123 Y HA 0.707 5.256 4.550 -0.001 0.000 0.344 123 Y C -0.326 175.564 175.900 -0.017 0.000 1.012 123 Y CA -1.125 56.953 58.100 -0.037 0.000 1.068 123 Y CB 1.920 40.369 38.460 -0.019 0.000 1.249 123 Y HN 0.512 nan 8.280 nan 0.000 0.468 124 L N 3.785 125.110 121.223 0.170 0.000 2.257 124 L HA 0.415 4.754 4.340 -0.001 0.000 0.290 124 L C -0.710 176.222 176.870 0.103 0.000 1.044 124 L CA -0.741 54.168 54.840 0.115 0.000 0.810 124 L CB 0.216 42.332 42.059 0.094 0.000 1.193 124 L HN 0.443 nan 8.230 nan 0.000 0.425 125 K N 4.478 124.923 120.400 0.075 0.000 2.292 125 K HA 0.531 4.851 4.320 -0.001 0.000 0.270 125 K C -0.926 175.693 176.600 0.033 0.000 1.062 125 K CA 0.160 56.472 56.287 0.042 0.000 0.916 125 K CB 0.864 33.378 32.500 0.023 0.000 1.166 125 K HN 0.803 nan 8.250 nan 0.000 0.458 126 D N 2.976 123.393 120.400 0.029 0.000 2.319 126 D HA 0.416 5.055 4.640 -0.001 0.000 0.237 126 D C 0.571 176.881 176.300 0.017 0.000 1.353 126 D CA 0.046 54.059 54.000 0.023 0.000 0.992 126 D CB 0.767 41.583 40.800 0.027 0.000 1.368 126 D HN 0.496 nan 8.370 nan 0.000 0.564 127 K N -0.082 120.325 120.400 0.011 0.000 6.395 127 K HA -0.064 4.255 4.320 -0.001 0.000 0.314 127 K C 2.020 178.623 176.600 0.005 0.000 0.630 127 K CA 2.328 58.619 56.287 0.007 0.000 1.058 127 K CB -2.051 30.454 32.500 0.007 0.000 0.792 127 K HN 2.192 nan 8.250 nan 0.000 0.909 128 G N -0.471 108.334 108.800 0.008 0.000 2.583 128 G HA2 0.511 4.471 3.960 -0.001 0.000 0.275 128 G HA3 0.511 4.471 3.960 -0.001 0.000 0.275 128 G C 0.145 175.051 174.900 0.009 0.000 1.342 128 G CA 0.284 45.388 45.100 0.006 0.000 1.030 128 G HN 1.522 nan 8.290 nan 0.000 0.520 129 L N 0.381 121.608 121.223 0.005 0.000 2.313 129 L HA 0.480 4.820 4.340 -0.001 0.000 0.283 129 L C -0.848 176.067 176.870 0.076 0.000 1.013 129 L CA -0.691 54.157 54.840 0.013 0.000 0.816 129 L CB 1.539 43.549 42.059 -0.080 0.000 1.236 129 L HN 0.354 nan 8.230 nan 0.000 0.419 130 N N 5.896 124.678 118.700 0.137 0.000 2.399 130 N HA 0.423 5.162 4.740 -0.001 0.000 0.284 130 N C -2.766 172.876 175.510 0.220 0.000 1.025 130 N CA -1.254 51.886 53.050 0.151 0.000 0.885 130 N CB 2.266 40.811 38.487 0.096 0.000 1.339 130 N HN 0.359 nan 8.380 nan 0.000 0.487 131 P HA 0.138 nan 4.420 nan 0.000 0.274 131 P C 0.767 178.061 177.300 -0.010 0.000 1.291 131 P CA -0.152 63.001 63.100 0.088 0.000 0.815 131 P CB 0.848 32.608 31.700 0.100 0.000 0.897 132 L N 2.422 123.593 121.223 -0.086 0.000 2.179 132 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 132 L C 1.382 178.225 176.870 -0.046 0.000 1.096 132 L CA 1.248 56.084 54.840 -0.008 0.000 0.779 132 L CB -0.174 41.913 42.059 0.047 0.000 0.922 132 L HN 0.387 nan 8.230 nan 0.000 0.443 133 K N 0.348 120.605 120.400 -0.238 0.000 2.581 133 K HA 0.202 4.521 4.320 -0.001 0.000 0.249 133 K C -0.864 175.593 176.600 -0.238 0.000 0.966 133 K CA -0.590 55.587 56.287 -0.182 0.000 0.811 133 K CB 1.889 34.259 32.500 -0.216 0.000 1.223 133 K HN -0.215 nan 8.250 nan 0.000 0.438 134 E N 3.330 123.464 120.200 -0.110 0.000 2.392 134 E HA 0.189 4.538 4.350 -0.001 0.000 0.259 134 E C -2.318 174.263 176.600 -0.032 0.000 1.108 134 E CA -1.843 54.518 56.400 -0.065 0.000 0.916 134 E CB 0.441 30.138 29.700 -0.005 0.000 0.989 134 E HN 0.485 nan 8.360 nan 0.000 0.432 135 P HA -0.062 nan 4.420 nan 0.000 0.265 135 P C -0.522 176.799 177.300 0.035 0.000 1.187 135 P CA 0.588 63.703 63.100 0.024 0.000 0.766 135 P CB 0.543 32.165 31.700 -0.129 0.000 0.820 136 S N 0.837 116.597 115.700 0.101 0.000 2.615 136 S HA 0.433 4.902 4.470 -0.001 0.000 0.269 136 S C -1.071 173.634 174.600 0.174 0.000 1.161 136 S CA -0.854 57.414 58.200 0.113 0.000 0.817 136 S CB 0.658 63.904 63.200 0.076 0.000 1.131 136 S HN 0.031 nan 8.310 nan 0.000 0.467 137 V N 2.458 122.448 119.914 0.128 0.000 2.408 137 V HA 0.552 4.672 4.120 -0.001 0.000 0.267 137 V C 0.468 176.638 176.094 0.126 0.000 1.047 137 V CA -0.119 62.225 62.300 0.073 0.000 0.937 137 V CB 0.244 32.039 31.823 -0.046 0.000 0.999 137 V HN 0.982 nan 8.190 nan 0.000 0.472 138 V N 2.670 122.689 119.914 0.175 0.000 2.881 138 V HA 0.847 4.967 4.120 -0.001 0.000 0.316 138 V C 0.317 176.563 176.094 0.253 0.000 1.070 138 V CA -0.557 61.857 62.300 0.190 0.000 0.976 138 V CB 2.015 33.913 31.823 0.125 0.000 1.038 138 V HN 0.848 nan 8.190 nan 0.000 0.446 139 S N 0.883 116.669 115.700 0.143 0.000 2.593 139 S HA 0.187 4.656 4.470 -0.001 0.000 0.269 139 S C 0.551 175.087 174.600 -0.107 0.000 1.334 139 S CA 0.223 58.303 58.200 -0.200 0.000 1.015 139 S CB 0.852 63.920 63.200 -0.220 0.000 0.912 139 S HN 0.817 nan 8.310 nan 0.000 0.541 140 D N 0.746 121.041 120.400 -0.175 0.000 2.221 140 D HA -0.046 4.594 4.640 -0.001 0.000 0.204 140 D C 1.968 178.233 176.300 -0.059 0.000 0.982 140 D CA 1.235 55.211 54.000 -0.041 0.000 0.857 140 D CB -0.316 40.476 40.800 -0.014 0.000 0.934 140 D HN 0.659 nan 8.370 nan 0.000 0.475 141 E N 0.291 120.446 120.200 -0.075 0.000 2.046 141 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 141 E C 1.898 178.485 176.600 -0.022 0.000 0.982 141 E CA 0.923 57.296 56.400 -0.045 0.000 0.800 141 E CB -0.148 29.526 29.700 -0.043 0.000 0.756 141 E HN 0.446 nan 8.360 nan 0.000 0.449 142 E N -0.127 120.066 120.200 -0.012 0.000 2.097 142 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 142 E C 2.219 178.833 176.600 0.023 0.000 1.000 142 E CA 1.412 57.823 56.400 0.020 0.000 0.804 142 E CB -0.315 29.411 29.700 0.043 0.000 0.740 142 E HN 0.244 nan 8.360 nan 0.000 0.454 143 L N 1.703 122.929 121.223 0.004 0.000 2.081 143 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 143 L C 2.249 179.103 176.870 -0.027 0.000 1.080 143 L CA 2.205 57.032 54.840 -0.022 0.000 0.754 143 L CB -0.421 41.584 42.059 -0.091 0.000 0.893 143 L HN 0.192 nan 8.230 nan 0.000 0.433 144 E N -1.403 118.780 120.200 -0.028 0.000 2.170 144 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 144 E C 1.715 178.319 176.600 0.006 0.000 0.981 144 E CA 0.796 57.184 56.400 -0.021 0.000 0.830 144 E CB -0.378 29.305 29.700 -0.029 0.000 0.775 144 E HN 0.650 nan 8.360 nan 0.000 0.470 145 E N 1.162 121.371 120.200 0.014 0.000 2.031 145 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 145 E C 2.253 178.894 176.600 0.068 0.000 0.994 145 E CA 1.501 57.919 56.400 0.030 0.000 0.800 145 E CB -0.220 29.496 29.700 0.027 0.000 0.752 145 E HN 0.354 nan 8.360 nan 0.000 0.447 146 I N 1.261 121.888 120.570 0.094 0.000 2.194 146 I HA -0.297 3.873 4.170 -0.001 0.000 0.246 146 I C 2.451 178.697 176.117 0.216 0.000 1.093 146 I CA 1.262 62.679 61.300 0.194 0.000 1.355 146 I CB -0.416 37.666 38.000 0.138 0.000 1.046 146 I HN 0.134 nan 8.210 nan 0.000 0.413 147 T N 0.493 115.105 114.554 0.097 0.000 2.737 147 T HA -0.186 4.164 4.350 -0.001 0.000 0.265 147 T C 2.381 177.128 174.700 0.077 0.000 1.038 147 T CA 2.020 64.164 62.100 0.072 0.000 1.144 147 T CB -0.428 68.448 68.868 0.013 0.000 0.866 147 T HN 0.487 nan 8.240 nan 0.000 0.434 148 K N 1.668 122.098 120.400 0.050 0.000 2.074 148 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 148 K C 1.986 178.606 176.600 0.034 0.000 1.048 148 K CA 2.024 58.330 56.287 0.031 0.000 0.926 148 K CB -0.861 31.648 32.500 0.014 0.000 0.713 148 K HN 0.630 nan 8.250 nan 0.000 0.444 149 E N -1.712 118.517 120.200 0.049 0.000 2.122 149 E HA 0.029 4.379 4.350 -0.001 0.000 0.190 149 E C 1.532 178.085 176.600 -0.079 0.000 0.977 149 E CA 0.490 56.873 56.400 -0.028 0.000 0.820 149 E CB 0.066 29.740 29.700 -0.043 0.000 0.770 149 E HN 0.614 nan 8.360 nan 0.000 0.462 150 F N 1.202 121.145 119.950 -0.012 0.000 2.789 150 F HA 0.120 4.647 4.527 -0.001 0.000 0.300 150 F C 0.771 176.566 175.800 -0.009 0.000 1.132 150 F CA 0.332 58.326 58.000 -0.011 0.000 1.404 150 F CB 0.288 39.279 39.000 -0.016 0.000 1.114 150 F HN -0.230 nan 8.300 nan 0.000 0.584 151 S N 1.340 117.124 115.700 0.139 0.000 3.292 151 S HA -0.152 4.318 4.470 -0.001 0.000 0.360 151 S C -2.386 172.265 174.600 0.085 0.000 0.930 151 S CA -0.342 57.908 58.200 0.082 0.000 1.317 151 S CB -1.790 61.437 63.200 0.046 0.000 0.920 151 S HN 0.109 nan 8.310 nan 0.000 0.540 152 P HA 0.317 nan 4.420 nan 0.000 0.271 152 P C 0.910 178.229 177.300 0.032 0.000 1.216 152 P CA 0.001 63.132 63.100 0.052 0.000 0.771 152 P CB 0.605 32.318 31.700 0.021 0.000 0.864 153 K N 2.754 123.172 120.400 0.029 0.000 2.147 153 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 153 K C 1.015 177.621 176.600 0.009 0.000 1.049 153 K CA 1.314 57.612 56.287 0.018 0.000 0.936 153 K CB -0.623 31.888 32.500 0.019 0.000 0.722 153 K HN 0.613 nan 8.250 nan 0.000 0.446 154 I N -0.820 119.754 120.570 0.006 0.000 2.722 154 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 154 I C -1.365 174.743 176.117 -0.015 0.000 1.161 154 I CA -1.368 59.930 61.300 -0.004 0.000 1.032 154 I CB 3.039 41.038 38.000 -0.003 0.000 1.244 154 I HN -0.163 nan 8.210 nan 0.000 0.421 155 V N 6.398 126.297 119.914 -0.025 0.000 2.445 155 V HA 0.360 4.479 4.120 -0.001 0.000 0.283 155 V C -0.451 175.613 176.094 -0.050 0.000 1.014 155 V CA -0.384 61.892 62.300 -0.040 0.000 0.852 155 V CB 1.533 33.335 31.823 -0.036 0.000 1.021 155 V HN 0.437 nan 8.190 nan 0.000 0.435 156 L N 4.658 125.838 121.223 -0.072 0.000 2.264 156 L HA 0.611 4.951 4.340 -0.001 0.000 0.287 156 L C -0.041 176.767 176.870 -0.104 0.000 1.039 156 L CA -0.168 54.622 54.840 -0.084 0.000 0.829 156 L CB 0.871 42.869 42.059 -0.103 0.000 1.211 156 L HN 0.489 nan 8.230 nan 0.000 0.427 157 K N 2.844 123.207 120.400 -0.062 0.000 2.397 157 K HA 0.297 4.616 4.320 -0.001 0.000 0.253 157 K C -0.375 176.233 176.600 0.013 0.000 0.932 157 K CA -0.471 55.794 56.287 -0.036 0.000 0.795 157 K CB 1.517 33.993 32.500 -0.040 0.000 1.159 157 K HN 0.533 nan 8.250 nan 0.000 0.424 158 D N 0.929 121.371 120.400 0.069 0.000 3.877 158 D HA -0.278 4.361 4.640 -0.001 0.000 0.210 158 D C -0.188 176.150 176.300 0.064 0.000 1.449 158 D CA 2.055 56.117 54.000 0.102 0.000 2.322 158 D CB -0.569 40.298 40.800 0.113 0.000 1.269 158 D HN 0.726 nan 8.370 nan 0.000 0.404 159 D N 1.042 121.461 120.400 0.032 0.000 2.499 159 D HA 0.380 5.019 4.640 -0.001 0.000 0.225 159 D C -0.375 175.927 176.300 0.004 0.000 1.124 159 D CA -0.240 53.772 54.000 0.019 0.000 0.938 159 D CB -0.049 40.758 40.800 0.011 0.000 1.014 159 D HN 0.165 nan 8.370 nan 0.000 0.517 160 L N 3.587 124.816 121.223 0.009 0.000 2.265 160 L HA 0.325 4.664 4.340 -0.001 0.000 0.288 160 L C 0.037 176.905 176.870 -0.004 0.000 1.058 160 L CA -1.213 53.622 54.840 -0.009 0.000 0.809 160 L CB 1.192 43.249 42.059 -0.004 0.000 1.179 160 L HN 0.309 nan 8.230 nan 0.000 0.429 161 L N 5.728 126.942 121.223 -0.015 0.000 2.315 161 L HA 0.414 4.753 4.340 -0.001 0.000 0.283 161 L C -0.492 176.373 176.870 -0.009 0.000 1.089 161 L CA 0.593 55.427 54.840 -0.011 0.000 0.833 161 L CB 0.364 42.414 42.059 -0.015 0.000 1.170 161 L HN 0.403 nan 8.230 nan 0.000 0.442 162 I N 4.290 124.861 120.570 0.001 0.000 2.406 162 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 162 I C -0.137 175.983 176.117 0.004 0.000 0.999 162 I CA -0.382 60.920 61.300 0.003 0.000 1.124 162 I CB 1.997 40.008 38.000 0.017 0.000 1.289 162 I HN 0.697 nan 8.210 nan 0.000 0.441 163 S N 7.549 123.248 115.700 -0.001 0.000 2.452 163 S HA 0.379 4.849 4.470 -0.001 0.000 0.284 163 S C -1.815 172.788 174.600 0.004 0.000 1.171 163 S CA -1.383 56.817 58.200 0.000 0.000 1.064 163 S CB 1.129 64.325 63.200 -0.006 0.000 0.967 163 S HN 0.333 nan 8.310 nan 0.000 0.484 164 P HA -0.076 nan 4.420 nan 0.000 0.218 164 P C 1.394 178.697 177.300 0.005 0.000 1.146 164 P CA 1.421 64.529 63.100 0.013 0.000 0.813 164 P CB -0.004 31.711 31.700 0.024 0.000 0.778 165 A N -0.580 122.239 122.820 -0.003 0.000 1.908 165 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 165 A C 2.342 179.923 177.584 -0.005 0.000 1.181 165 A CA 1.846 53.875 52.037 -0.013 0.000 0.627 165 A CB -1.716 17.271 19.000 -0.020 0.000 0.818 165 A HN 0.062 nan 8.150 nan 0.000 0.445 166 V N 0.215 120.127 119.914 -0.004 0.000 2.343 166 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 166 V C 2.561 178.655 176.094 0.001 0.000 1.051 166 V CA 2.003 64.301 62.300 -0.003 0.000 1.036 166 V CB -0.767 31.049 31.823 -0.012 0.000 0.654 166 V HN 0.597 nan 8.190 nan 0.000 0.451 167 L N -0.630 120.595 121.223 0.002 0.000 2.046 167 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 167 L C 2.445 179.321 176.870 0.009 0.000 1.077 167 L CA 1.097 55.941 54.840 0.006 0.000 0.747 167 L CB -0.858 41.206 42.059 0.009 0.000 0.896 167 L HN 0.179 nan 8.230 nan 0.000 0.432 168 V N -0.468 119.449 119.914 0.005 0.000 2.427 168 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 168 V C 2.703 178.810 176.094 0.022 0.000 1.051 168 V CA 1.938 64.241 62.300 0.004 0.000 1.048 168 V CB -0.199 31.616 31.823 -0.014 0.000 0.666 168 V HN 0.449 nan 8.190 nan 0.000 0.456 169 E N -0.223 119.994 120.200 0.027 0.000 2.047 169 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 169 E C 2.216 178.843 176.600 0.045 0.000 0.987 169 E CA 1.467 57.898 56.400 0.052 0.000 0.799 169 E CB -0.209 29.519 29.700 0.046 0.000 0.752 169 E HN 0.791 nan 8.360 nan 0.000 0.449 170 E N 0.552 120.768 120.200 0.027 0.000 2.085 170 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 170 E C 2.210 178.833 176.600 0.037 0.000 0.994 170 E CA 2.049 58.463 56.400 0.023 0.000 0.801 170 E CB -0.508 29.197 29.700 0.008 0.000 0.743 170 E HN 0.374 nan 8.360 nan 0.000 0.453 171 S N 0.217 115.939 115.700 0.036 0.000 2.368 171 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 171 S C 1.936 176.585 174.600 0.083 0.000 1.030 171 S CA 1.234 59.462 58.200 0.046 0.000 0.999 171 S CB -0.426 62.788 63.200 0.023 0.000 0.844 171 S HN 0.377 nan 8.310 nan 0.000 0.459 172 E N 1.256 121.502 120.200 0.076 0.000 2.097 172 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 172 E C 2.315 179.008 176.600 0.156 0.000 1.000 172 E CA 1.019 57.487 56.400 0.114 0.000 0.804 172 E CB -0.017 29.748 29.700 0.108 0.000 0.740 172 E HN 0.325 nan 8.360 nan 0.000 0.454 173 R N -0.034 120.526 120.500 0.100 0.000 2.062 173 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 173 R C 2.457 178.797 176.300 0.067 0.000 1.136 173 R CA 1.277 57.420 56.100 0.071 0.000 0.948 173 R CB -0.211 30.113 30.300 0.040 0.000 0.845 173 R HN 0.245 nan 8.270 nan 0.000 0.430 174 L N -0.205 121.060 121.223 0.071 0.000 2.093 174 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 174 L C 2.369 179.280 176.870 0.068 0.000 1.085 174 L CA 1.017 55.887 54.840 0.049 0.000 0.755 174 L CB -0.562 41.524 42.059 0.044 0.000 0.904 174 L HN 0.192 nan 8.230 nan 0.000 0.435 175 F N 1.210 121.150 119.950 -0.016 0.000 2.091 175 F HA -0.266 4.260 4.527 -0.001 0.000 0.299 175 F C 2.714 178.505 175.800 -0.015 0.000 1.103 175 F CA 1.704 59.693 58.000 -0.018 0.000 1.228 175 F CB -0.177 38.817 39.000 -0.010 0.000 0.984 175 F HN -0.118 nan 8.300 nan 0.000 0.477 176 R N 0.035 120.538 120.500 0.006 0.000 2.115 176 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 176 R C 1.856 178.070 176.300 -0.144 0.000 1.100 176 R CA 1.472 57.513 56.100 -0.098 0.000 0.980 176 R CB -0.412 29.908 30.300 0.033 0.000 0.875 176 R HN 0.432 nan 8.270 nan 0.000 0.445 177 E N 0.753 120.898 120.200 -0.092 0.000 2.502 177 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 177 E C -0.349 176.183 176.600 -0.113 0.000 1.062 177 E CA 0.035 56.386 56.400 -0.082 0.000 0.867 177 E CB 0.194 29.870 29.700 -0.040 0.000 0.888 177 E HN 0.122 nan 8.360 nan 0.000 0.510 178 K N 0.490 120.780 120.400 -0.183 0.000 3.150 178 K HA -0.231 4.088 4.320 -0.001 0.000 0.267 178 K C -0.155 176.383 176.600 -0.104 0.000 1.028 178 K CA 0.572 56.751 56.287 -0.180 0.000 0.753 178 K CB -1.095 31.304 32.500 -0.169 0.000 1.288 178 K HN 0.122 nan 8.250 nan 0.000 0.473 179 K N 0.107 120.462 120.400 -0.076 0.000 2.506 179 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 179 K C 0.556 177.132 176.600 -0.040 0.000 1.045 179 K CA 0.195 56.453 56.287 -0.048 0.000 1.074 179 K CB 0.893 33.376 32.500 -0.029 0.000 0.842 179 K HN 0.430 nan 8.250 nan 0.000 0.514 180 T N -0.376 114.150 114.554 -0.046 0.000 2.766 180 T HA 0.424 4.774 4.350 -0.001 0.000 0.295 180 T C 0.640 175.274 174.700 -0.110 0.000 1.024 180 T CA -0.663 61.411 62.100 -0.043 0.000 1.018 180 T CB 0.721 69.593 68.868 0.006 0.000 1.002 180 T HN 0.235 nan 8.240 nan 0.000 0.532 181 I N -2.640 117.846 120.570 -0.140 0.000 3.457 181 I HA 0.567 4.737 4.170 -0.001 0.000 0.307 181 I C -0.512 175.393 176.117 -0.355 0.000 1.138 181 I CA -1.574 59.593 61.300 -0.222 0.000 0.974 181 I CB 1.801 39.721 38.000 -0.133 0.000 1.324 181 I HN 0.565 nan 8.210 nan 0.000 0.485 182 H N 0.839 119.692 119.070 -0.363 0.000 2.505 182 H HA 0.174 4.729 4.556 -0.001 0.000 0.351 182 H C 0.065 175.076 175.328 -0.529 0.000 1.151 182 H CA 0.222 55.907 56.048 -0.604 0.000 1.339 182 H CB 1.439 30.341 29.762 -1.433 0.000 1.483 182 H HN 0.800 nan 8.280 nan 0.000 0.558 183 Y N 1.204 121.442 120.300 -0.104 0.000 2.193 183 Y HA -0.328 4.221 4.550 -0.001 0.000 0.285 183 Y C 1.959 177.877 175.900 0.030 0.000 1.166 183 Y CA 1.265 59.364 58.100 -0.002 0.000 1.181 183 Y CB -1.280 37.232 38.460 0.086 0.000 0.976 183 Y HN 0.578 nan 8.280 nan 0.000 0.520 184 Y N -0.000 119.986 120.300 -0.524 0.000 2.680 184 Y HA 0.212 4.762 4.550 -0.001 0.000 0.303 184 Y C 1.244 177.084 175.900 -0.100 0.000 1.166 184 Y CA 0.337 58.276 58.100 -0.268 0.000 1.344 184 Y CB -0.777 37.425 38.460 -0.430 0.000 1.002 184 Y HN 0.291 nan 8.280 nan 0.000 0.537 185 E N 0.536 120.656 120.200 -0.133 0.000 2.490 185 E HA 0.236 4.586 4.350 -0.001 0.000 0.209 185 E C 0.109 176.696 176.600 -0.023 0.000 0.971 185 E CA -0.237 56.123 56.400 -0.068 0.000 0.988 185 E CB 0.384 29.992 29.700 -0.153 0.000 1.029 185 E HN 0.406 nan 8.360 nan 0.000 0.496 186 I N 2.095 122.661 120.570 -0.007 0.000 2.710 186 I HA 0.004 4.173 4.170 -0.001 0.000 0.286 186 I C 0.244 176.373 176.117 0.019 0.000 1.181 186 I CA 0.734 62.040 61.300 0.011 0.000 1.430 186 I CB 0.367 38.387 38.000 0.032 0.000 1.367 186 I HN -0.029 nan 8.210 nan 0.000 0.577 187 E N 0.000 120.205 120.200 0.008 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 187 E CA 0.000 56.403 56.400 0.005 0.000 0.976 187 E CB 0.000 29.704 29.700 0.006 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440