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 3khp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMAIDPNSIG AVTEPMLFEW TDRDTLLYAI GVGAGTGDLA FTTENSHGID DATA SEQUENCE QQVLPTYAVI CCPAFGAAAK VGTFNPAALL HGSQGIRLHA PLPAAGKLSV DATA SEQUENCE VTEVADIQDK GEGKNAIVVL RGRGCDPESG SLVAETLTTL VLRGQGGFGG DATA SEQUENCE ARGERPAAPE FPDRHPDARI DMPTREDQAL IYRLSGDRNP LHSDPWFATQ DATA SEQUENCE LAGFPKPILH GLCTYGVAGR ALVAELGGGV AANITSIAAR FTKPVFPGET DATA SEQUENCE LSTVIWRTEP GRAVFRTEVA GXXXXEARVV LDDGAVEYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.606 174.600 0.010 0.000 1.055 0 S CA 0.000 58.207 58.200 0.012 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 M N 3.408 123.007 119.600 -0.001 0.000 2.238 1 M HA 0.288 4.768 4.480 0.000 0.000 0.347 1 M C 1.528 177.811 176.300 -0.028 0.000 1.173 1 M CA -0.056 55.231 55.300 -0.021 0.000 1.147 1 M CB 0.821 33.394 32.600 -0.044 0.000 1.547 1 M HN 0.835 nan 8.290 nan 0.000 0.455 2 A N 4.516 127.320 122.820 -0.027 0.000 1.898 2 A HA 0.068 4.388 4.320 0.000 0.000 0.216 2 A C 0.920 178.460 177.584 -0.072 0.000 1.181 2 A CA 1.200 53.254 52.037 0.028 0.000 0.620 2 A CB -0.145 18.914 19.000 0.097 0.000 0.819 2 A HN 0.760 nan 8.150 nan 0.000 0.442 3 I N 0.146 120.532 120.570 -0.308 0.000 2.476 3 I HA 0.220 4.390 4.170 0.000 0.000 0.281 3 I C -1.494 174.282 176.117 -0.568 0.000 1.040 3 I CA -0.609 60.377 61.300 -0.524 0.000 1.094 3 I CB 1.765 39.211 38.000 -0.924 0.000 1.219 3 I HN -0.008 nan 8.210 nan 0.000 0.450 4 D N 9.153 129.395 120.400 -0.263 0.000 2.380 4 D HA 0.233 4.873 4.640 0.000 0.000 0.230 4 D C -1.463 174.808 176.300 -0.048 0.000 1.154 4 D CA -2.153 51.773 54.000 -0.123 0.000 0.859 4 D CB 1.890 42.658 40.800 -0.052 0.000 1.045 4 D HN 0.232 nan 8.370 nan 0.000 0.495 5 P HA -0.093 nan 4.420 nan 0.000 0.225 5 P C 0.556 177.901 177.300 0.075 0.000 1.148 5 P CA 0.554 63.740 63.100 0.143 0.000 0.779 5 P CB 0.487 32.328 31.700 0.235 0.000 0.780 6 N N -0.129 118.600 118.700 0.048 0.000 2.461 6 N HA -0.034 4.706 4.740 0.000 0.000 0.188 6 N C 1.459 176.984 175.510 0.024 0.000 1.134 6 N CA 0.717 53.788 53.050 0.035 0.000 0.878 6 N CB -0.284 38.221 38.487 0.030 0.000 0.972 6 N HN 0.283 nan 8.380 nan 0.000 0.456 7 S N -0.081 115.629 115.700 0.018 0.000 2.593 7 S HA 0.150 4.620 4.470 0.000 0.000 0.217 7 S C 0.766 175.377 174.600 0.018 0.000 0.966 7 S CA -0.424 57.784 58.200 0.014 0.000 0.914 7 S CB -0.379 62.823 63.200 0.004 0.000 0.776 7 S HN 0.122 nan 8.310 nan 0.000 0.523 8 I N 2.611 123.196 120.570 0.024 0.000 2.742 8 I HA 0.263 4.433 4.170 0.000 0.000 0.287 8 I C 1.558 177.687 176.117 0.020 0.000 1.186 8 I CA 1.139 62.453 61.300 0.023 0.000 1.417 8 I CB -0.175 37.842 38.000 0.028 0.000 1.377 8 I HN 0.527 nan 8.210 nan 0.000 0.556 9 G N 4.226 113.037 108.800 0.018 0.000 2.195 9 G HA2 -0.177 3.783 3.960 0.000 0.000 0.224 9 G HA3 -0.177 3.783 3.960 0.000 0.000 0.224 9 G C 0.395 175.306 174.900 0.017 0.000 0.990 9 G CA -0.144 44.965 45.100 0.016 0.000 0.639 9 G HN 0.951 nan 8.290 nan 0.000 0.514 10 A N -0.074 122.757 122.820 0.018 0.000 2.445 10 A HA 0.742 5.062 4.320 0.000 0.000 0.242 10 A C 0.688 178.285 177.584 0.023 0.000 1.075 10 A CA 0.749 52.799 52.037 0.020 0.000 0.777 10 A CB 0.648 19.660 19.000 0.021 0.000 1.013 10 A HN 1.985 nan 8.150 nan 0.000 0.493 11 V N -0.515 119.414 119.914 0.025 0.000 3.114 11 V HA 0.872 4.992 4.120 0.000 0.000 0.308 11 V C -0.070 176.045 176.094 0.035 0.000 1.168 11 V CA -0.205 62.113 62.300 0.029 0.000 1.015 11 V CB 1.364 33.203 31.823 0.026 0.000 1.050 11 V HN 1.224 nan 8.190 nan 0.000 0.433 12 T N -0.452 114.128 114.554 0.043 0.000 2.934 12 T HA 0.559 4.909 4.350 0.000 0.000 0.283 12 T C -0.103 174.626 174.700 0.048 0.000 1.005 12 T CA -0.589 61.541 62.100 0.050 0.000 1.041 12 T CB 1.253 70.162 68.868 0.068 0.000 1.042 12 T HN 0.835 nan 8.240 nan 0.000 0.505 13 E N 1.821 122.048 120.200 0.045 0.000 2.415 13 E HA 0.178 4.528 4.350 0.000 0.000 0.262 13 E C -2.225 174.410 176.600 0.058 0.000 1.038 13 E CA -1.742 54.683 56.400 0.043 0.000 0.921 13 E CB -0.177 29.543 29.700 0.033 0.000 0.950 13 E HN 0.460 nan 8.360 nan 0.000 0.438 14 P HA -0.055 nan 4.420 nan 0.000 0.261 14 P C -0.370 176.978 177.300 0.079 0.000 1.173 14 P CA 0.505 63.650 63.100 0.074 0.000 0.760 14 P CB 0.289 32.023 31.700 0.058 0.000 0.783 15 M N 4.593 124.271 119.600 0.130 0.000 2.294 15 M HA 0.398 4.878 4.480 0.000 0.000 0.335 15 M C -1.258 175.126 176.300 0.140 0.000 1.079 15 M CA -0.990 54.369 55.300 0.098 0.000 0.982 15 M CB 1.139 33.836 32.600 0.161 0.000 1.651 15 M HN 0.061 nan 8.290 nan 0.000 0.437 16 L N 5.816 127.049 121.223 0.018 0.000 2.283 16 L HA 0.503 4.843 4.340 0.000 0.000 0.287 16 L C -1.782 175.077 176.870 -0.019 0.000 1.073 16 L CA 0.511 55.388 54.840 0.061 0.000 0.822 16 L CB -0.168 41.902 42.059 0.017 0.000 1.186 16 L HN 0.610 nan 8.230 nan 0.000 0.436 17 F N 3.990 124.019 119.950 0.132 0.000 2.385 17 F HA 0.445 4.972 4.527 0.000 0.000 0.360 17 F C 0.499 176.481 175.800 0.303 0.000 1.122 17 F CA -0.322 57.798 58.000 0.201 0.000 1.090 17 F CB 1.027 40.146 39.000 0.198 0.000 1.150 17 F HN 0.468 nan 8.300 nan 0.000 0.472 18 E N 3.617 124.031 120.200 0.357 0.000 2.199 18 E HA 0.454 4.804 4.350 0.000 0.000 0.269 18 E C -1.460 175.372 176.600 0.387 0.000 0.899 18 E CA -0.813 55.720 56.400 0.222 0.000 0.772 18 E CB 1.972 31.712 29.700 0.066 0.000 1.155 18 E HN 0.600 nan 8.360 nan 0.000 0.408 19 W N 1.345 122.719 121.300 0.124 0.000 3.118 19 W HA 0.613 5.273 4.660 0.000 0.000 0.328 19 W C -0.949 175.613 176.519 0.070 0.000 1.239 19 W CA -0.797 56.622 57.345 0.123 0.000 1.176 19 W CB 0.375 29.962 29.460 0.211 0.000 1.433 19 W HN 0.404 nan 8.180 nan 0.000 0.562 20 T N -1.769 112.932 114.554 0.244 0.000 2.905 20 T HA 0.317 4.667 4.350 0.000 0.000 0.283 20 T C 0.558 175.364 174.700 0.178 0.000 1.031 20 T CA 0.140 62.303 62.100 0.106 0.000 1.002 20 T CB 1.404 70.311 68.868 0.064 0.000 1.200 20 T HN 0.616 nan 8.240 nan 0.000 0.560 21 D N -0.243 120.214 120.400 0.096 0.000 2.219 21 D HA -0.154 4.486 4.640 0.000 0.000 0.205 21 D C 1.880 178.223 176.300 0.072 0.000 0.970 21 D CA 0.772 54.824 54.000 0.086 0.000 0.851 21 D CB -0.396 40.431 40.800 0.045 0.000 0.943 21 D HN 0.610 nan 8.370 nan 0.000 0.488 22 R N 0.643 121.185 120.500 0.071 0.000 2.119 22 R HA -0.184 4.156 4.340 0.000 0.000 0.246 22 R C 1.240 177.582 176.300 0.071 0.000 1.146 22 R CA 2.030 58.167 56.100 0.063 0.000 0.962 22 R CB -0.152 30.184 30.300 0.061 0.000 0.863 22 R HN 0.189 nan 8.270 nan 0.000 0.442 23 D N -0.760 119.703 120.400 0.105 0.000 2.117 23 D HA -0.115 4.525 4.640 0.000 0.000 0.198 23 D C 1.912 178.197 176.300 -0.025 0.000 0.982 23 D CA 2.046 56.109 54.000 0.105 0.000 0.828 23 D CB -0.297 40.639 40.800 0.226 0.000 0.967 23 D HN 0.472 nan 8.370 nan 0.000 0.464 24 T N -0.277 114.193 114.554 -0.141 0.000 2.857 24 T HA -0.015 4.335 4.350 0.000 0.000 0.266 24 T C 2.442 177.105 174.700 -0.062 0.000 1.048 24 T CA 0.365 62.252 62.100 -0.355 0.000 1.139 24 T CB -0.585 68.073 68.868 -0.350 0.000 0.874 24 T HN 0.068 nan 8.240 nan 0.000 0.455 25 L N 0.165 121.394 121.223 0.010 0.000 1.994 25 L HA -0.002 4.338 4.340 0.000 0.000 0.208 25 L C 2.648 179.553 176.870 0.058 0.000 1.071 25 L CA 0.991 55.861 54.840 0.050 0.000 0.745 25 L CB -0.774 41.310 42.059 0.041 0.000 0.892 25 L HN 0.211 nan 8.230 nan 0.000 0.431 26 L N -0.777 120.479 121.223 0.054 0.000 2.079 26 L HA -0.286 4.054 4.340 0.000 0.000 0.210 26 L C 2.466 179.372 176.870 0.061 0.000 1.081 26 L CA 1.829 56.699 54.840 0.050 0.000 0.752 26 L CB -0.811 41.278 42.059 0.049 0.000 0.896 26 L HN 0.221 nan 8.230 nan 0.000 0.433 27 Y N 0.024 120.314 120.300 -0.016 0.000 2.145 27 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 27 Y C 2.406 178.342 175.900 0.059 0.000 1.145 27 Y CA 1.976 60.092 58.100 0.027 0.000 1.148 27 Y CB -0.623 37.894 38.460 0.095 0.000 0.981 27 Y HN 0.234 nan 8.280 nan 0.000 0.507 28 A N 0.733 123.607 122.820 0.090 0.000 1.892 28 A HA -0.243 4.077 4.320 0.000 0.000 0.218 28 A C 2.281 179.829 177.584 -0.061 0.000 1.188 28 A CA 2.409 54.457 52.037 0.019 0.000 0.631 28 A CB -1.291 17.790 19.000 0.135 0.000 0.822 28 A HN 0.606 nan 8.150 nan 0.000 0.447 29 I N -0.420 120.139 120.570 -0.019 0.000 2.315 29 I HA -0.174 3.996 4.170 0.000 0.000 0.248 29 I C 2.697 178.787 176.117 -0.045 0.000 1.117 29 I CA 0.972 62.259 61.300 -0.021 0.000 1.404 29 I CB -0.724 37.278 38.000 0.003 0.000 1.071 29 I HN 0.400 nan 8.210 nan 0.000 0.419 30 G N 1.009 109.771 108.800 -0.063 0.000 2.469 30 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 30 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 30 G C 1.446 176.341 174.900 -0.008 0.000 1.136 30 G CA 1.295 46.393 45.100 -0.002 0.000 0.759 30 G HN 0.425 nan 8.290 nan 0.000 0.562 31 V N -2.591 117.212 119.914 -0.185 0.000 3.331 31 V HA 0.642 4.762 4.120 0.000 0.000 0.332 31 V C 1.476 177.476 176.094 -0.156 0.000 1.341 31 V CA 0.312 62.476 62.300 -0.227 0.000 1.218 31 V CB -0.559 31.058 31.823 -0.344 0.000 1.152 31 V HN 1.106 nan 8.190 nan 0.000 0.445 32 G N -0.331 108.407 108.800 -0.103 0.000 2.175 32 G HA2 -0.105 3.855 3.960 0.000 0.000 0.244 32 G HA3 -0.105 3.855 3.960 0.000 0.000 0.244 32 G C 0.508 175.372 174.900 -0.059 0.000 0.982 32 G CA 0.109 45.166 45.100 -0.071 0.000 0.641 32 G HN 1.735 nan 8.290 nan 0.000 0.527 33 A N 0.081 122.861 122.820 -0.066 0.000 2.498 33 A HA 0.715 5.035 4.320 0.000 0.000 0.239 33 A C 1.148 178.735 177.584 0.005 0.000 1.068 33 A CA 1.639 53.659 52.037 -0.028 0.000 0.766 33 A CB 0.524 19.522 19.000 -0.003 0.000 1.003 33 A HN 1.916 nan 8.150 nan 0.000 0.497 34 G N -0.611 108.201 108.800 0.021 0.000 3.107 34 G HA2 0.424 4.384 3.960 0.000 0.000 0.233 34 G HA3 0.424 4.384 3.960 0.000 0.000 0.233 34 G C 0.831 175.751 174.900 0.033 0.000 1.168 34 G CA 0.575 45.688 45.100 0.022 0.000 0.801 34 G HN 1.160 nan 8.290 nan 0.000 0.605 35 T N -1.835 112.733 114.554 0.024 0.000 3.051 35 T HA 0.126 4.476 4.350 0.000 0.000 0.269 35 T C 2.040 176.756 174.700 0.027 0.000 1.127 35 T CA 1.717 63.831 62.100 0.024 0.000 1.107 35 T CB -0.072 68.806 68.868 0.017 0.000 0.898 35 T HN 0.775 nan 8.240 nan 0.000 0.517 36 G N 1.992 110.808 108.800 0.028 0.000 2.777 36 G HA2 0.129 4.089 3.960 0.000 0.000 0.211 36 G HA3 0.129 4.089 3.960 0.000 0.000 0.211 36 G C 0.105 175.034 174.900 0.048 0.000 1.149 36 G CA 0.288 45.405 45.100 0.029 0.000 0.785 36 G HN 0.712 nan 8.290 nan 0.000 0.536 37 D N 0.076 120.522 120.400 0.076 0.000 2.405 37 D HA 0.168 4.808 4.640 0.000 0.000 0.264 37 D C 1.089 177.468 176.300 0.132 0.000 1.240 37 D CA -0.618 53.464 54.000 0.136 0.000 0.893 37 D CB 0.154 41.102 40.800 0.246 0.000 1.198 37 D HN 0.099 nan 8.370 nan 0.000 0.514 38 L N 0.735 121.992 121.223 0.056 0.000 2.376 38 L HA 0.009 4.349 4.340 0.000 0.000 0.219 38 L C 2.380 179.230 176.870 -0.034 0.000 1.133 38 L CA 0.999 55.853 54.840 0.023 0.000 0.816 38 L CB -0.133 41.932 42.059 0.011 0.000 0.933 38 L HN 0.418 nan 8.230 nan 0.000 0.449 39 A N -0.184 122.571 122.820 -0.108 0.000 2.019 39 A HA -0.149 4.171 4.320 0.000 0.000 0.219 39 A C 1.810 179.121 177.584 -0.455 0.000 1.164 39 A CA 1.408 53.255 52.037 -0.316 0.000 0.644 39 A CB -0.453 18.269 19.000 -0.463 0.000 0.805 39 A HN 0.370 nan 8.150 nan 0.000 0.449 40 F N -0.467 119.483 119.950 -0.000 0.000 2.656 40 F HA 0.063 4.590 4.527 -0.000 0.000 0.291 40 F C 2.298 178.100 175.800 0.004 0.000 1.122 40 F CA 1.372 59.374 58.000 0.004 0.000 1.427 40 F CB 0.116 39.119 39.000 0.006 0.000 1.125 40 F HN 0.258 nan 8.300 nan 0.000 0.583 41 T N -3.735 110.900 114.554 0.136 0.000 3.044 41 T HA 0.227 4.577 4.350 0.000 0.000 0.260 41 T C 0.522 175.248 174.700 0.044 0.000 1.019 41 T CA 0.363 62.515 62.100 0.086 0.000 0.921 41 T CB -0.434 68.478 68.868 0.075 0.000 1.053 41 T HN 0.088 nan 8.240 nan 0.000 0.533 42 T N -0.564 114.002 114.554 0.022 0.000 2.900 42 T HA 0.556 4.906 4.350 0.000 0.000 0.303 42 T C 0.213 174.906 174.700 -0.012 0.000 1.142 42 T CA -0.658 61.446 62.100 0.007 0.000 1.007 42 T CB 2.542 71.413 68.868 0.006 0.000 1.156 42 T HN 0.060 nan 8.240 nan 0.000 0.490 43 E N 1.198 121.394 120.200 -0.007 0.000 2.447 43 E HA 0.020 4.370 4.350 0.000 0.000 0.204 43 E C 0.348 176.937 176.600 -0.018 0.000 0.977 43 E CA 0.293 56.684 56.400 -0.016 0.000 0.950 43 E CB -0.035 29.663 29.700 -0.004 0.000 0.975 43 E HN 0.720 nan 8.360 nan 0.000 0.496 44 N N 0.466 119.161 118.700 -0.008 0.000 2.305 44 N HA 0.107 4.847 4.740 0.000 0.000 0.248 44 N C -0.653 174.862 175.510 0.009 0.000 1.290 44 N CA -0.415 52.633 53.050 -0.003 0.000 0.873 44 N CB 0.244 38.734 38.487 0.004 0.000 1.261 44 N HN -0.184 nan 8.380 nan 0.000 0.504 45 S N 0.352 116.055 115.700 0.005 0.000 2.585 45 S HA 0.005 4.475 4.470 0.000 0.000 0.273 45 S C -0.101 174.517 174.600 0.031 0.000 1.339 45 S CA -0.403 57.813 58.200 0.026 0.000 1.028 45 S CB 0.544 63.753 63.200 0.015 0.000 0.906 45 S HN 0.391 nan 8.310 nan 0.000 0.528 46 H N 0.698 119.759 119.070 -0.015 0.000 2.929 46 H HA 0.207 4.763 4.556 0.000 0.000 0.317 46 H C 1.319 176.636 175.328 -0.018 0.000 1.031 46 H CA 1.314 57.353 56.048 -0.014 0.000 1.466 46 H CB -0.006 29.750 29.762 -0.011 0.000 1.482 46 H HN 0.994 nan 8.280 nan 0.000 0.561 47 G N 4.882 113.341 108.800 -0.568 0.000 2.155 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 47 G C 0.086 174.885 174.900 -0.170 0.000 0.983 47 G CA 0.429 45.306 45.100 -0.373 0.000 0.676 47 G HN 0.640 nan 8.290 nan 0.000 0.528 48 I N 0.937 121.426 120.570 -0.134 0.000 2.497 48 I HA 0.265 4.435 4.170 0.000 0.000 0.284 48 I C -1.003 175.054 176.117 -0.101 0.000 1.060 48 I CA -0.997 60.242 61.300 -0.102 0.000 1.071 48 I CB 1.621 39.573 38.000 -0.079 0.000 1.216 48 I HN -0.130 nan 8.210 nan 0.000 0.442 49 D N 5.390 125.726 120.400 -0.106 0.000 2.341 49 D HA 0.091 4.731 4.640 0.000 0.000 0.245 49 D C -0.006 176.215 176.300 -0.132 0.000 1.106 49 D CA -0.075 53.866 54.000 -0.098 0.000 0.905 49 D CB 1.359 42.110 40.800 -0.081 0.000 1.202 49 D HN 0.481 nan 8.370 nan 0.000 0.426 50 Q N 1.302 121.038 119.800 -0.107 0.000 2.311 50 Q HA 0.034 4.374 4.340 0.000 0.000 0.272 50 Q C -0.601 175.302 176.000 -0.161 0.000 1.012 50 Q CA 0.188 55.912 55.803 -0.132 0.000 0.891 50 Q CB 0.600 29.300 28.738 -0.063 0.000 1.201 50 Q HN 0.324 nan 8.270 nan 0.000 0.391 51 Q N 1.734 121.348 119.800 -0.310 0.000 2.301 51 Q HA 0.501 4.841 4.340 0.000 0.000 0.267 51 Q C -1.237 174.764 176.000 0.001 0.000 1.035 51 Q CA -0.854 54.798 55.803 -0.251 0.000 0.856 51 Q CB 2.361 30.777 28.738 -0.536 0.000 1.337 51 Q HN 0.425 nan 8.270 nan 0.000 0.450 52 V N 3.070 123.079 119.914 0.157 0.000 2.394 52 V HA 0.267 4.387 4.120 0.000 0.000 0.282 52 V C 0.012 176.286 176.094 0.299 0.000 1.031 52 V CA -0.652 61.770 62.300 0.202 0.000 0.881 52 V CB 1.071 32.940 31.823 0.077 0.000 0.982 52 V HN 0.639 nan 8.190 nan 0.000 0.451 53 L N 8.039 129.431 121.223 0.282 0.000 2.490 53 L HA 0.135 4.475 4.340 0.000 0.000 0.274 53 L C -0.876 176.056 176.870 0.103 0.000 1.201 53 L CA -0.920 53.990 54.840 0.117 0.000 0.869 53 L CB 0.588 42.674 42.059 0.046 0.000 1.123 53 L HN 0.487 nan 8.230 nan 0.000 0.484 54 P HA -0.107 nan 4.420 nan 0.000 0.225 54 P C 1.259 178.572 177.300 0.023 0.000 1.156 54 P CA 1.011 64.134 63.100 0.039 0.000 0.787 54 P CB -0.117 31.593 31.700 0.017 0.000 0.802 55 T N -4.704 109.870 114.554 0.034 0.000 3.098 55 T HA -0.188 4.162 4.350 0.000 0.000 0.266 55 T C 1.620 176.320 174.700 -0.000 0.000 1.145 55 T CA 0.287 62.446 62.100 0.098 0.000 1.092 55 T CB -1.412 67.540 68.868 0.140 0.000 0.908 55 T HN -0.022 nan 8.240 nan 0.000 0.526 56 Y N 2.062 122.159 120.300 -0.338 0.000 2.569 56 Y HA 0.213 4.763 4.550 -0.000 0.000 0.293 56 Y C 2.383 178.002 175.900 -0.469 0.000 1.144 56 Y CA -0.188 57.461 58.100 -0.753 0.000 1.321 56 Y CB -0.756 37.257 38.460 -0.744 0.000 0.982 56 Y HN 0.359 nan 8.280 nan 0.000 0.558 57 A N -0.225 122.403 122.820 -0.321 0.000 2.024 57 A HA -0.194 4.126 4.320 0.000 0.000 0.220 57 A C 2.283 179.665 177.584 -0.336 0.000 1.164 57 A CA 2.013 53.870 52.037 -0.301 0.000 0.643 57 A CB -1.481 17.451 19.000 -0.113 0.000 0.806 57 A HN 0.548 nan 8.150 nan 0.000 0.451 58 V N -2.660 117.107 119.914 -0.245 0.000 2.970 58 V HA -0.097 4.023 4.120 0.000 0.000 0.260 58 V C 1.827 177.757 176.094 -0.273 0.000 1.100 58 V CA 1.478 63.679 62.300 -0.166 0.000 1.122 58 V CB -0.699 31.144 31.823 0.033 0.000 0.721 58 V HN 0.415 nan 8.190 nan 0.000 0.483 59 I N 1.423 121.656 120.570 -0.561 0.000 2.556 59 I HA -0.002 4.169 4.170 0.000 0.000 0.251 59 I C 2.656 178.335 176.117 -0.731 0.000 1.105 59 I CA 1.678 62.608 61.300 -0.617 0.000 1.436 59 I CB -1.243 36.233 38.000 -0.873 0.000 1.139 59 I HN 0.650 nan 8.210 nan 0.000 0.438 60 C N -1.023 117.677 119.300 -1.000 0.000 2.618 60 C HA 0.237 4.697 4.460 0.000 0.000 0.264 60 C C 1.489 176.040 174.990 -0.731 0.000 1.334 60 C CA -0.713 57.827 59.018 -0.797 0.000 1.731 60 C CB -1.490 25.684 27.740 -0.943 0.000 1.852 60 C HN 0.625 nan 8.230 nan 0.000 0.566 61 C N 2.946 121.869 119.300 -0.628 0.000 3.359 61 C HA 0.452 4.912 4.460 0.000 0.000 0.194 61 C C -2.679 172.087 174.990 -0.374 0.000 1.659 61 C CA -1.647 57.099 59.018 -0.452 0.000 1.338 61 C CB -0.499 27.101 27.740 -0.235 0.000 2.109 61 C HN 0.522 nan 8.230 nan 0.000 0.518 62 P HA 0.205 nan 4.420 nan 0.000 0.276 62 P C 0.423 177.656 177.300 -0.112 0.000 1.243 62 P CA 0.625 63.596 63.100 -0.216 0.000 0.768 62 P CB 1.243 32.852 31.700 -0.153 0.000 0.856 63 A N 3.041 125.787 122.820 -0.123 0.000 2.119 63 A HA -0.056 4.264 4.320 0.000 0.000 0.216 63 A C 1.535 179.079 177.584 -0.068 0.000 1.152 63 A CA 0.564 52.529 52.037 -0.119 0.000 0.708 63 A CB -1.259 17.632 19.000 -0.182 0.000 0.805 63 A HN 0.393 nan 8.150 nan 0.000 0.460 64 F N 0.686 120.627 119.950 -0.015 0.000 2.373 64 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 64 F C 2.432 178.251 175.800 0.031 0.000 1.080 64 F CA 0.811 58.818 58.000 0.010 0.000 1.417 64 F CB -0.650 38.357 39.000 0.011 0.000 1.070 64 F HN 0.311 nan 8.300 nan 0.000 0.546 65 G N -0.346 108.579 108.800 0.208 0.000 2.475 65 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 65 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 65 G C 1.835 176.805 174.900 0.116 0.000 1.125 65 G CA 0.756 45.950 45.100 0.156 0.000 0.755 65 G HN 0.448 nan 8.290 nan 0.000 0.565 66 A N 0.545 123.420 122.820 0.091 0.000 2.206 66 A HA 0.536 4.856 4.320 0.000 0.000 0.211 66 A C 2.597 180.226 177.584 0.075 0.000 1.158 66 A CA 1.485 53.560 52.037 0.063 0.000 0.761 66 A CB -0.318 18.701 19.000 0.031 0.000 0.801 66 A HN 0.628 nan 8.150 nan 0.000 0.473 67 A N 0.032 122.923 122.820 0.117 0.000 1.969 67 A HA 0.199 4.519 4.320 0.000 0.000 0.218 67 A C 2.363 180.013 177.584 0.110 0.000 1.169 67 A CA 1.611 53.730 52.037 0.137 0.000 0.635 67 A CB -0.709 18.430 19.000 0.232 0.000 0.810 67 A HN 0.963 nan 8.150 nan 0.000 0.445 68 A N -0.540 122.336 122.820 0.094 0.000 2.015 68 A HA -0.068 4.252 4.320 0.000 0.000 0.219 68 A C 1.806 179.423 177.584 0.055 0.000 1.163 68 A CA 1.430 53.508 52.037 0.069 0.000 0.646 68 A CB -0.185 18.850 19.000 0.058 0.000 0.806 68 A HN 0.277 nan 8.150 nan 0.000 0.448 69 K N -0.226 120.206 120.400 0.052 0.000 2.444 69 K HA 0.177 4.497 4.320 0.000 0.000 0.193 69 K C 1.294 177.911 176.600 0.029 0.000 1.024 69 K CA 0.270 56.580 56.287 0.037 0.000 1.077 69 K CB -0.075 32.446 32.500 0.035 0.000 0.833 69 K HN 0.339 nan 8.250 nan 0.000 0.517 70 V N 0.007 119.942 119.914 0.035 0.000 3.306 70 V HA 0.043 4.163 4.120 0.000 0.000 0.264 70 V C 1.152 177.240 176.094 -0.010 0.000 1.149 70 V CA 1.211 63.519 62.300 0.012 0.000 1.143 70 V CB -0.138 31.698 31.823 0.023 0.000 0.767 70 V HN 0.563 nan 8.190 nan 0.000 0.476 71 G N -0.130 108.679 108.800 0.015 0.000 2.291 71 G HA2 -0.062 3.898 3.960 0.000 0.000 0.249 71 G HA3 -0.062 3.898 3.960 0.000 0.000 0.249 71 G C 0.507 175.433 174.900 0.043 0.000 1.340 71 G CA 0.308 45.415 45.100 0.011 0.000 1.017 71 G HN 0.233 nan 8.290 nan 0.000 0.470 72 T N -1.466 113.120 114.554 0.053 0.000 3.067 72 T HA 0.187 4.537 4.350 0.000 0.000 0.257 72 T C 2.010 176.757 174.700 0.077 0.000 1.105 72 T CA 1.696 63.827 62.100 0.052 0.000 1.104 72 T CB -0.046 68.844 68.868 0.037 0.000 0.925 72 T HN 0.639 nan 8.240 nan 0.000 0.498 73 F N 2.742 122.675 119.950 -0.028 0.000 2.134 73 F HA 0.069 4.596 4.527 0.000 0.000 0.299 73 F C 0.790 176.593 175.800 0.004 0.000 1.097 73 F CA 1.169 59.159 58.000 -0.017 0.000 1.264 73 F CB -0.329 38.650 39.000 -0.035 0.000 1.001 73 F HN 0.159 nan 8.300 nan 0.000 0.479 74 N N 0.957 119.751 118.700 0.156 0.000 2.726 74 N HA -0.130 4.610 4.740 0.000 0.000 0.253 74 N C -2.518 173.064 175.510 0.119 0.000 1.059 74 N CA 0.644 53.743 53.050 0.081 0.000 0.701 74 N CB -1.571 36.901 38.487 -0.025 0.000 0.899 74 N HN 0.257 nan 8.380 nan 0.000 0.548 75 P HA 0.241 nan 4.420 nan 0.000 0.271 75 P C 0.187 177.641 177.300 0.257 0.000 1.218 75 P CA -0.053 63.290 63.100 0.405 0.000 0.780 75 P CB 1.483 33.430 31.700 0.413 0.000 0.901 76 A N 2.009 124.954 122.820 0.209 0.000 2.010 76 A HA 0.479 4.799 4.320 0.000 0.000 0.193 76 A C 1.006 178.694 177.584 0.173 0.000 1.659 76 A CA 0.499 52.628 52.037 0.154 0.000 1.175 76 A CB -0.501 18.480 19.000 -0.032 0.000 1.301 76 A HN 0.644 nan 8.150 nan 0.000 0.448 77 A N 0.468 123.375 122.820 0.144 0.000 2.524 77 A HA 0.490 4.810 4.320 0.000 0.000 0.250 77 A C 0.785 178.433 177.584 0.105 0.000 1.078 77 A CA 0.005 52.104 52.037 0.103 0.000 0.761 77 A CB -0.138 18.923 19.000 0.102 0.000 1.012 77 A HN 0.488 nan 8.150 nan 0.000 0.500 78 L N 2.180 123.416 121.223 0.022 0.000 2.509 78 L HA 0.078 4.418 4.340 0.000 0.000 0.222 78 L C 0.695 177.524 176.870 -0.068 0.000 1.123 78 L CA -0.183 54.610 54.840 -0.078 0.000 0.856 78 L CB -0.167 41.649 42.059 -0.406 0.000 0.985 78 L HN 0.686 nan 8.230 nan 0.000 0.456 79 L N 0.754 121.937 121.223 -0.068 0.000 2.578 79 L HA -0.108 4.232 4.340 0.000 0.000 0.279 79 L C 0.900 177.718 176.870 -0.087 0.000 1.227 79 L CA 0.960 55.712 54.840 -0.147 0.000 0.900 79 L CB -0.364 41.552 42.059 -0.238 0.000 1.144 79 L HN 0.301 nan 8.230 nan 0.000 0.496 80 H N 0.598 119.762 119.070 0.156 0.000 3.898 80 H HA -0.171 4.385 4.556 0.000 0.000 0.171 80 H C 0.851 176.259 175.328 0.133 0.000 0.920 80 H CA 0.888 57.011 56.048 0.125 0.000 1.238 80 H CB -1.826 27.987 29.762 0.084 0.000 0.997 80 H HN 0.756 nan 8.280 nan 0.000 0.380 81 G N -0.315 108.637 108.800 0.255 0.000 2.508 81 G HA2 0.505 4.465 3.960 0.000 0.000 0.278 81 G HA3 0.505 4.465 3.960 0.000 0.000 0.278 81 G C -0.214 174.876 174.900 0.316 0.000 1.389 81 G CA 0.472 45.709 45.100 0.227 0.000 1.050 81 G HN 0.248 nan 8.290 nan 0.000 0.522 82 S N -1.537 114.314 115.700 0.252 0.000 2.556 82 S HA 0.556 5.026 4.470 0.000 0.000 0.271 82 S C -1.160 173.531 174.600 0.151 0.000 1.135 82 S CA -0.487 57.809 58.200 0.160 0.000 0.858 82 S CB 2.151 65.373 63.200 0.037 0.000 1.114 82 S HN 0.675 nan 8.310 nan 0.000 0.468 83 Q N 0.401 120.230 119.800 0.048 0.000 2.347 83 Q HA 0.720 5.060 4.340 0.000 0.000 0.271 83 Q C -0.800 175.172 176.000 -0.046 0.000 1.064 83 Q CA -0.415 55.333 55.803 -0.092 0.000 0.800 83 Q CB 1.891 30.429 28.738 -0.332 0.000 1.304 83 Q HN 0.902 nan 8.270 nan 0.000 0.438 84 G N 2.707 111.509 108.800 0.004 0.000 2.591 84 G HA2 0.685 4.645 3.960 0.000 0.000 0.306 84 G HA3 0.685 4.645 3.960 0.000 0.000 0.306 84 G C -1.267 173.698 174.900 0.108 0.000 1.334 84 G CA -0.720 44.443 45.100 0.105 0.000 0.981 84 G HN 0.795 nan 8.290 nan 0.000 0.491 85 I N -1.254 119.415 120.570 0.165 0.000 2.689 85 I HA 0.910 5.080 4.170 0.000 0.000 0.299 85 I C -0.756 175.390 176.117 0.049 0.000 1.059 85 I CA -1.423 59.935 61.300 0.097 0.000 1.055 85 I CB 2.709 40.785 38.000 0.126 0.000 1.243 85 I HN 0.503 nan 8.210 nan 0.000 0.425 86 R N 5.712 126.214 120.500 0.003 0.000 2.515 86 R HA 0.592 4.932 4.340 0.000 0.000 0.291 86 R C -2.043 174.191 176.300 -0.110 0.000 1.046 86 R CA -0.641 55.420 56.100 -0.065 0.000 0.914 86 R CB 1.539 31.790 30.300 -0.081 0.000 1.191 86 R HN 0.674 nan 8.270 nan 0.000 0.435 87 L N 4.635 125.777 121.223 -0.134 0.000 2.317 87 L HA 0.374 4.714 4.340 0.000 0.000 0.281 87 L C 0.746 177.475 176.870 -0.235 0.000 1.024 87 L CA -0.478 54.305 54.840 -0.095 0.000 0.810 87 L CB 1.661 43.714 42.059 -0.010 0.000 1.240 87 L HN 0.833 nan 8.230 nan 0.000 0.427 88 H N 1.280 120.373 119.070 0.039 0.000 2.622 88 H HA 0.461 5.017 4.556 0.000 0.000 0.269 88 H C 0.175 175.528 175.328 0.041 0.000 0.977 88 H CA 0.216 56.285 56.048 0.036 0.000 1.179 88 H CB 1.686 31.467 29.762 0.032 0.000 1.458 88 H HN 0.632 nan 8.280 nan 0.000 0.531 89 A N 1.456 124.358 122.820 0.136 0.000 2.604 89 A HA 0.477 4.797 4.320 0.000 0.000 0.295 89 A C -2.690 174.951 177.584 0.096 0.000 1.067 89 A CA -1.409 50.692 52.037 0.107 0.000 0.683 89 A CB 1.300 20.367 19.000 0.112 0.000 1.281 89 A HN -0.174 nan 8.150 nan 0.000 0.407 90 P HA 0.249 nan 4.420 nan 0.000 0.265 90 P C -0.690 176.688 177.300 0.130 0.000 1.187 90 P CA 0.345 63.502 63.100 0.095 0.000 0.766 90 P CB 0.250 31.999 31.700 0.081 0.000 0.820 91 L N 5.378 126.690 121.223 0.149 0.000 2.331 91 L HA 0.318 4.658 4.340 0.000 0.000 0.278 91 L C -1.610 175.410 176.870 0.251 0.000 1.106 91 L CA -1.748 53.230 54.840 0.230 0.000 0.824 91 L CB 0.413 42.591 42.059 0.197 0.000 1.142 91 L HN 0.268 nan 8.230 nan 0.000 0.443 92 P HA 0.189 nan 4.420 nan 0.000 0.282 92 P C 0.144 177.658 177.300 0.357 0.000 1.259 92 P CA -0.573 62.672 63.100 0.242 0.000 0.826 92 P CB 1.554 33.337 31.700 0.139 0.000 1.064 93 A N 2.231 125.172 122.820 0.201 0.000 1.927 93 A HA 0.039 4.359 4.320 0.000 0.000 0.220 93 A C 1.191 178.947 177.584 0.286 0.000 1.185 93 A CA 2.002 54.151 52.037 0.187 0.000 0.639 93 A CB -1.113 17.932 19.000 0.074 0.000 0.820 93 A HN 0.773 nan 8.150 nan 0.000 0.451 94 A N -2.355 120.511 122.820 0.077 0.000 2.393 94 A HA 0.697 5.017 4.320 0.000 0.000 0.306 94 A C 0.119 177.314 177.584 -0.648 0.000 1.050 94 A CA 0.157 52.033 52.037 -0.268 0.000 0.724 94 A CB 1.202 20.111 19.000 -0.152 0.000 1.248 94 A HN 1.681 nan 8.150 nan 0.000 0.424 95 G N 0.613 108.528 108.800 -1.476 0.000 2.428 95 G HA2 0.598 4.558 3.960 0.000 0.000 0.305 95 G HA3 0.598 4.558 3.960 0.000 0.000 0.305 95 G C -1.746 172.281 174.900 -1.455 0.000 1.260 95 G CA -0.732 43.547 45.100 -1.368 0.000 0.853 95 G HN 0.724 nan 8.290 nan 0.000 0.480 96 K N -0.617 119.279 120.400 -0.841 0.000 2.557 96 K HA 0.631 4.951 4.320 0.000 0.000 0.261 96 K C -1.604 175.047 176.600 0.085 0.000 0.932 96 K CA -0.580 55.573 56.287 -0.223 0.000 0.829 96 K CB 2.673 35.104 32.500 -0.116 0.000 1.358 96 K HN 0.379 nan 8.250 nan 0.000 0.430 97 L N 0.924 122.329 121.223 0.303 0.000 2.422 97 L HA 0.412 4.752 4.340 0.000 0.000 0.264 97 L C -0.675 176.345 176.870 0.249 0.000 0.984 97 L CA -0.907 54.102 54.840 0.281 0.000 0.819 97 L CB 2.375 44.637 42.059 0.337 0.000 1.330 97 L HN 0.558 nan 8.230 nan 0.000 0.410 98 S N 1.819 117.620 115.700 0.169 0.000 2.430 98 S HA 0.577 5.047 4.470 0.000 0.000 0.289 98 S C -0.689 174.000 174.600 0.148 0.000 1.143 98 S CA -0.453 57.837 58.200 0.150 0.000 1.067 98 S CB 0.547 63.803 63.200 0.094 0.000 0.964 98 S HN 0.294 nan 8.310 nan 0.000 0.485 99 V N 6.382 126.414 119.914 0.196 0.000 2.417 99 V HA 0.539 4.659 4.120 0.000 0.000 0.291 99 V C -0.354 175.818 176.094 0.130 0.000 1.024 99 V CA -0.623 61.769 62.300 0.152 0.000 0.861 99 V CB 1.720 33.640 31.823 0.160 0.000 0.985 99 V HN 0.692 nan 8.190 nan 0.000 0.436 100 V N 4.196 124.157 119.914 0.078 0.000 2.604 100 V HA 0.688 4.808 4.120 0.000 0.000 0.305 100 V C 0.227 176.347 176.094 0.044 0.000 1.043 100 V CA -0.381 61.958 62.300 0.065 0.000 0.888 100 V CB 2.420 34.272 31.823 0.049 0.000 0.995 100 V HN 1.017 nan 8.190 nan 0.000 0.429 101 T N 1.144 115.726 114.554 0.047 0.000 2.912 101 T HA 0.800 5.150 4.350 0.000 0.000 0.288 101 T C -0.809 173.906 174.700 0.026 0.000 1.030 101 T CA -0.694 61.423 62.100 0.029 0.000 1.020 101 T CB 2.398 71.288 68.868 0.036 0.000 1.056 101 T HN 0.777 nan 8.240 nan 0.000 0.480 102 E N 1.197 121.405 120.200 0.013 0.000 2.314 102 E HA 0.477 4.827 4.350 0.000 0.000 0.272 102 E C -1.371 175.233 176.600 0.007 0.000 0.884 102 E CA -1.030 55.378 56.400 0.013 0.000 0.753 102 E CB 2.379 32.085 29.700 0.011 0.000 1.213 102 E HN 0.548 nan 8.360 nan 0.000 0.432 103 V N 4.207 124.129 119.914 0.012 0.000 2.381 103 V HA 0.114 4.234 4.120 0.000 0.000 0.257 103 V C 1.038 177.138 176.094 0.009 0.000 1.057 103 V CA 0.827 63.133 62.300 0.010 0.000 1.013 103 V CB 0.074 31.906 31.823 0.015 0.000 1.069 103 V HN 0.814 nan 8.190 nan 0.000 0.484 104 A N 3.693 126.515 122.820 0.003 0.000 1.935 104 A HA 0.124 4.444 4.320 0.000 0.000 0.214 104 A C 0.836 178.426 177.584 0.010 0.000 1.178 104 A CA 0.855 52.895 52.037 0.005 0.000 0.640 104 A CB 0.072 19.071 19.000 -0.002 0.000 0.825 104 A HN 0.696 nan 8.150 nan 0.000 0.447 105 D N -1.769 118.638 120.400 0.012 0.000 2.655 105 D HA 0.475 5.115 4.640 0.000 0.000 0.229 105 D C -1.796 174.523 176.300 0.031 0.000 1.229 105 D CA -0.322 53.691 54.000 0.021 0.000 0.807 105 D CB 1.353 42.163 40.800 0.016 0.000 1.514 105 D HN -0.073 nan 8.370 nan 0.000 0.444 106 I N 2.605 123.206 120.570 0.052 0.000 2.468 106 I HA 0.265 4.435 4.170 0.000 0.000 0.285 106 I C -0.526 175.657 176.117 0.111 0.000 1.039 106 I CA -0.460 60.893 61.300 0.088 0.000 1.074 106 I CB 1.631 39.696 38.000 0.108 0.000 1.228 106 I HN 0.340 nan 8.210 nan 0.000 0.436 107 Q N 3.818 123.680 119.800 0.104 0.000 2.312 107 Q HA 0.392 4.732 4.340 0.000 0.000 0.263 107 Q C -1.023 175.005 176.000 0.046 0.000 0.995 107 Q CA -0.786 55.050 55.803 0.056 0.000 0.853 107 Q CB 2.917 31.669 28.738 0.023 0.000 1.300 107 Q HN 0.366 nan 8.270 nan 0.000 0.448 108 D N 1.828 122.172 120.400 -0.094 0.000 2.440 108 D HA 0.148 4.788 4.640 0.000 0.000 0.239 108 D C -0.045 176.126 176.300 -0.216 0.000 1.084 108 D CA -0.439 53.373 54.000 -0.313 0.000 0.843 108 D CB 1.014 41.324 40.800 -0.816 0.000 1.097 108 D HN 0.247 nan 8.370 nan 0.000 0.531 109 K N 1.901 122.214 120.400 -0.146 0.000 2.393 109 K HA 0.344 4.664 4.320 0.000 0.000 0.193 109 K C 0.966 177.502 176.600 -0.107 0.000 1.026 109 K CA 0.084 56.312 56.287 -0.098 0.000 1.064 109 K CB 0.561 33.027 32.500 -0.057 0.000 0.833 109 K HN 0.708 nan 8.250 nan 0.000 0.521 110 G N 1.537 110.249 108.800 -0.146 0.000 2.381 110 G HA2 -0.148 3.812 3.960 0.000 0.000 0.672 110 G HA3 -0.148 3.812 3.960 0.000 0.000 0.672 110 G C -1.541 173.303 174.900 -0.092 0.000 1.324 110 G CA -0.948 44.075 45.100 -0.129 0.000 0.975 110 G HN 0.037 nan 8.290 nan 0.000 0.593 111 E N 0.247 120.405 120.200 -0.070 0.000 2.376 111 E HA 0.477 4.827 4.350 0.000 0.000 0.266 111 E C 1.507 178.093 176.600 -0.023 0.000 1.009 111 E CA 1.665 58.043 56.400 -0.037 0.000 0.902 111 E CB 0.358 30.042 29.700 -0.027 0.000 0.972 111 E HN 2.401 nan 8.360 nan 0.000 0.439 112 G N 2.035 110.830 108.800 -0.008 0.000 2.196 112 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 112 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 112 G C 0.480 175.374 174.900 -0.011 0.000 0.975 112 G CA 1.095 46.193 45.100 -0.005 0.000 0.648 112 G HN 0.859 nan 8.290 nan 0.000 0.538 113 K N -0.620 119.768 120.400 -0.019 0.000 2.502 113 K HA 0.789 5.109 4.320 0.000 0.000 0.256 113 K C 0.290 176.882 176.600 -0.013 0.000 1.053 113 K CA -0.190 56.083 56.287 -0.023 0.000 1.002 113 K CB 0.251 32.728 32.500 -0.037 0.000 1.384 113 K HN 0.217 nan 8.250 nan 0.000 0.537 114 N N 0.037 118.729 118.700 -0.014 0.000 2.524 114 N HA 0.562 5.302 4.740 0.000 0.000 0.283 114 N C -0.570 174.953 175.510 0.021 0.000 1.142 114 N CA -0.129 52.923 53.050 0.003 0.000 0.984 114 N CB 1.571 40.058 38.487 0.000 0.000 1.155 114 N HN 0.851 nan 8.380 nan 0.000 0.467 115 A N 1.561 124.413 122.820 0.054 0.000 2.303 115 A HA 0.673 4.993 4.320 0.000 0.000 0.317 115 A C -0.104 177.512 177.584 0.054 0.000 1.149 115 A CA -0.514 51.590 52.037 0.113 0.000 0.822 115 A CB 0.318 19.438 19.000 0.200 0.000 1.131 115 A HN 0.644 nan 8.150 nan 0.000 0.493 116 I N 2.034 122.644 120.570 0.066 0.000 2.436 116 I HA 0.377 4.547 4.170 0.000 0.000 0.289 116 I C -0.971 175.172 176.117 0.043 0.000 1.010 116 I CA -0.783 60.543 61.300 0.044 0.000 1.098 116 I CB 1.991 40.012 38.000 0.035 0.000 1.266 116 I HN 0.265 nan 8.210 nan 0.000 0.434 117 V N 6.981 126.911 119.914 0.027 0.000 2.409 117 V HA 0.375 4.495 4.120 0.000 0.000 0.291 117 V C -0.128 175.969 176.094 0.005 0.000 1.020 117 V CA -0.661 61.650 62.300 0.018 0.000 0.848 117 V CB 2.163 33.994 31.823 0.014 0.000 0.990 117 V HN 0.400 nan 8.190 nan 0.000 0.430 118 V N 6.868 126.781 119.914 -0.000 0.000 2.370 118 V HA 0.514 4.634 4.120 0.000 0.000 0.283 118 V C -0.185 175.890 176.094 -0.030 0.000 1.023 118 V CA -0.431 61.858 62.300 -0.018 0.000 0.857 118 V CB 1.408 33.226 31.823 -0.008 0.000 0.985 118 V HN 0.628 nan 8.190 nan 0.000 0.443 119 L N 5.033 126.216 121.223 -0.067 0.000 2.334 119 L HA 0.762 5.102 4.340 0.000 0.000 0.273 119 L C -0.171 176.648 176.870 -0.085 0.000 1.013 119 L CA -0.738 54.056 54.840 -0.076 0.000 0.816 119 L CB 1.978 43.964 42.059 -0.122 0.000 1.278 119 L HN 0.594 nan 8.230 nan 0.000 0.431 120 R N 0.729 121.196 120.500 -0.056 0.000 2.628 120 R HA 0.703 5.043 4.340 0.000 0.000 0.288 120 R C -0.802 175.474 176.300 -0.039 0.000 0.980 120 R CA -0.408 55.665 56.100 -0.046 0.000 0.891 120 R CB 2.141 32.429 30.300 -0.020 0.000 1.188 120 R HN 0.797 nan 8.270 nan 0.000 0.450 121 G N 2.623 111.394 108.800 -0.048 0.000 2.416 121 G HA2 0.503 4.463 3.960 0.000 0.000 0.329 121 G HA3 0.503 4.463 3.960 0.000 0.000 0.329 121 G C -1.297 173.591 174.900 -0.020 0.000 1.173 121 G CA -0.666 44.407 45.100 -0.044 0.000 0.929 121 G HN 0.513 nan 8.290 nan 0.000 0.475 122 R N 0.926 121.423 120.500 -0.004 0.000 2.483 122 R HA 0.545 4.885 4.340 0.000 0.000 0.303 122 R C -0.368 175.947 176.300 0.025 0.000 0.987 122 R CA -0.579 55.531 56.100 0.017 0.000 0.881 122 R CB 1.709 32.022 30.300 0.022 0.000 1.177 122 R HN 0.692 nan 8.270 nan 0.000 0.451 123 G N 3.037 111.857 108.800 0.034 0.000 2.422 123 G HA2 0.486 4.446 3.960 0.000 0.000 0.317 123 G HA3 0.486 4.446 3.960 0.000 0.000 0.317 123 G C -0.731 174.214 174.900 0.075 0.000 1.210 123 G CA -0.279 44.855 45.100 0.056 0.000 0.930 123 G HN 0.612 nan 8.290 nan 0.000 0.468 124 C N 1.394 120.741 119.300 0.078 0.000 2.493 124 C HA 0.448 4.908 4.460 0.000 0.000 0.326 124 C C 0.374 175.413 174.990 0.081 0.000 1.200 124 C CA -0.777 58.281 59.018 0.066 0.000 1.739 124 C CB 1.594 29.360 27.740 0.043 0.000 2.300 124 C HN 0.874 nan 8.230 nan 0.000 0.500 125 D N 2.259 122.700 120.400 0.068 0.000 2.487 125 D HA 0.105 4.745 4.640 0.000 0.000 0.243 125 D C -1.441 174.886 176.300 0.044 0.000 1.154 125 D CA -0.566 53.469 54.000 0.059 0.000 0.876 125 D CB 0.898 41.724 40.800 0.043 0.000 1.161 125 D HN 0.270 nan 8.370 nan 0.000 0.478 126 P HA -0.132 nan 4.420 nan 0.000 0.217 126 P C 0.907 178.218 177.300 0.018 0.000 1.148 126 P CA 1.715 64.834 63.100 0.032 0.000 0.828 126 P CB 0.111 31.826 31.700 0.025 0.000 0.783 127 E N -0.337 119.870 120.200 0.011 0.000 2.079 127 E HA -0.062 4.288 4.350 0.000 0.000 0.191 127 E C 2.043 178.647 176.600 0.007 0.000 0.961 127 E CA 1.357 57.760 56.400 0.005 0.000 0.823 127 E CB -1.364 28.335 29.700 -0.001 0.000 0.789 127 E HN 0.374 nan 8.360 nan 0.000 0.459 128 S N -1.478 114.227 115.700 0.009 0.000 2.496 128 S HA 0.341 4.811 4.470 0.000 0.000 0.224 128 S C 2.157 176.762 174.600 0.009 0.000 0.996 128 S CA 1.118 59.323 58.200 0.008 0.000 0.927 128 S CB 0.145 63.350 63.200 0.009 0.000 0.774 128 S HN 1.709 nan 8.310 nan 0.000 0.524 129 G N 0.762 109.570 108.800 0.014 0.000 2.168 129 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 129 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 129 G C 0.183 175.088 174.900 0.009 0.000 0.977 129 G CA 0.330 45.438 45.100 0.014 0.000 0.659 129 G HN 0.642 nan 8.290 nan 0.000 0.533 130 S N -0.276 115.430 115.700 0.010 0.000 2.562 130 S HA 0.430 4.900 4.470 0.000 0.000 0.281 130 S C 0.427 175.029 174.600 0.004 0.000 1.333 130 S CA -0.309 57.892 58.200 0.001 0.000 1.052 130 S CB 1.129 64.335 63.200 0.010 0.000 0.884 130 S HN 0.817 nan 8.310 nan 0.000 0.506 131 L N 5.653 126.854 121.223 -0.036 0.000 2.361 131 L HA 0.255 4.595 4.340 0.000 0.000 0.278 131 L C 0.569 177.456 176.870 0.030 0.000 1.113 131 L CA 0.603 55.418 54.840 -0.042 0.000 0.849 131 L CB 0.564 42.513 42.059 -0.184 0.000 1.155 131 L HN 0.556 nan 8.230 nan 0.000 0.452 132 V N 4.487 124.463 119.914 0.104 0.000 2.743 132 V HA 0.483 4.603 4.120 0.000 0.000 0.237 132 V C 0.650 176.865 176.094 0.202 0.000 1.113 132 V CA 0.744 63.140 62.300 0.160 0.000 1.141 132 V CB 0.093 32.004 31.823 0.146 0.000 0.873 132 V HN 0.864 nan 8.190 nan 0.000 0.486 133 A N 0.204 123.117 122.820 0.154 0.000 2.414 133 A HA 0.771 5.091 4.320 0.000 0.000 0.306 133 A C -1.001 176.639 177.584 0.093 0.000 1.054 133 A CA -0.517 51.582 52.037 0.102 0.000 0.724 133 A CB 1.260 20.276 19.000 0.027 0.000 1.267 133 A HN 0.394 nan 8.150 nan 0.000 0.418 134 E N 0.739 120.986 120.200 0.078 0.000 2.238 134 E HA 0.633 4.983 4.350 0.000 0.000 0.267 134 E C -0.705 175.899 176.600 0.006 0.000 0.887 134 E CA -0.837 55.592 56.400 0.048 0.000 0.769 134 E CB 2.327 32.077 29.700 0.083 0.000 1.187 134 E HN 0.703 nan 8.360 nan 0.000 0.416 135 T N -0.220 114.321 114.554 -0.022 0.000 2.907 135 T HA 0.701 5.051 4.350 0.000 0.000 0.292 135 T C -0.972 173.695 174.700 -0.056 0.000 1.043 135 T CA -0.906 61.167 62.100 -0.045 0.000 1.003 135 T CB 1.259 70.075 68.868 -0.087 0.000 1.084 135 T HN 0.261 nan 8.240 nan 0.000 0.483 136 L N 1.653 122.838 121.223 -0.064 0.000 2.482 136 L HA 0.613 4.953 4.340 0.000 0.000 0.269 136 L C -0.840 175.963 176.870 -0.110 0.000 0.967 136 L CA -0.065 54.732 54.840 -0.072 0.000 0.851 136 L CB 2.250 44.290 42.059 -0.032 0.000 1.242 136 L HN 0.987 nan 8.230 nan 0.000 0.404 137 T N 2.534 116.984 114.554 -0.173 0.000 2.791 137 T HA 0.483 4.833 4.350 0.000 0.000 0.288 137 T C -0.341 174.265 174.700 -0.156 0.000 0.999 137 T CA -0.356 61.600 62.100 -0.241 0.000 0.952 137 T CB 1.048 69.590 68.868 -0.543 0.000 0.938 137 T HN 0.526 nan 8.240 nan 0.000 0.444 138 T N 5.055 119.566 114.554 -0.071 0.000 2.743 138 T HA 0.503 4.853 4.350 0.000 0.000 0.292 138 T C -0.014 174.695 174.700 0.015 0.000 0.972 138 T CA -0.551 61.538 62.100 -0.019 0.000 0.967 138 T CB 0.226 69.101 68.868 0.011 0.000 0.926 138 T HN 0.343 nan 8.240 nan 0.000 0.459 139 L N 3.283 124.519 121.223 0.021 0.000 2.309 139 L HA 0.618 4.958 4.340 0.000 0.000 0.282 139 L C -0.234 176.680 176.870 0.074 0.000 1.036 139 L CA -1.220 53.661 54.840 0.067 0.000 0.806 139 L CB 1.535 43.648 42.059 0.090 0.000 1.220 139 L HN 0.292 nan 8.230 nan 0.000 0.429 140 V N 4.380 124.356 119.914 0.104 0.000 2.383 140 V HA 0.247 4.367 4.120 0.000 0.000 0.275 140 V C -0.086 176.062 176.094 0.090 0.000 1.036 140 V CA -0.469 61.887 62.300 0.094 0.000 0.889 140 V CB 1.466 33.367 31.823 0.129 0.000 0.985 140 V HN 0.385 nan 8.190 nan 0.000 0.459 141 L N 6.645 127.887 121.223 0.032 0.000 2.288 141 L HA 0.462 4.802 4.340 0.000 0.000 0.283 141 L C 0.546 177.416 176.870 0.000 0.000 1.072 141 L CA -0.260 54.569 54.840 -0.019 0.000 0.862 141 L CB 0.413 42.331 42.059 -0.235 0.000 1.245 141 L HN 0.430 nan 8.230 nan 0.000 0.432 142 R N 2.477 123.014 120.500 0.061 0.000 2.484 142 R HA 0.296 4.636 4.340 0.000 0.000 0.293 142 R C 1.335 177.656 176.300 0.036 0.000 1.023 142 R CA 0.481 56.614 56.100 0.055 0.000 1.037 142 R CB -0.227 30.124 30.300 0.084 0.000 0.951 142 R HN 0.859 nan 8.270 nan 0.000 0.418 143 G N 2.486 111.299 108.800 0.020 0.000 2.166 143 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 143 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 143 G C 0.546 175.460 174.900 0.023 0.000 0.986 143 G CA 0.215 45.328 45.100 0.020 0.000 0.683 143 G HN 0.527 nan 8.290 nan 0.000 0.527 144 Q N 0.204 120.009 119.800 0.009 0.000 2.360 144 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 144 Q C 1.735 177.822 176.000 0.145 0.000 0.915 144 Q CA 0.605 56.413 55.803 0.009 0.000 0.943 144 Q CB 0.211 28.846 28.738 -0.170 0.000 1.064 144 Q HN 0.671 nan 8.270 nan 0.000 0.511 145 G N -0.107 108.749 108.800 0.092 0.000 2.716 145 G HA2 0.319 4.279 3.960 0.000 0.000 0.251 145 G HA3 0.319 4.279 3.960 0.000 0.000 0.251 145 G C 0.493 175.392 174.900 -0.002 0.000 1.224 145 G CA 0.275 45.387 45.100 0.021 0.000 0.891 145 G HN 0.314 nan 8.290 nan 0.000 0.561 146 G N -1.772 106.907 108.800 -0.202 0.000 2.303 146 G HA2 0.016 3.976 3.960 0.000 0.000 0.260 146 G HA3 0.016 3.976 3.960 0.000 0.000 0.260 146 G C 0.143 175.020 174.900 -0.038 0.000 1.106 146 G CA 0.669 45.689 45.100 -0.134 0.000 0.900 146 G HN 1.726 nan 8.290 nan 0.000 0.495 147 F N -2.003 117.935 119.950 -0.020 0.000 2.775 147 F HA 0.539 5.066 4.527 0.000 0.000 0.313 147 F C 1.342 177.136 175.800 -0.010 0.000 1.121 147 F CA -1.131 56.860 58.000 -0.014 0.000 1.206 147 F CB 0.205 39.194 39.000 -0.019 0.000 1.052 147 F HN 1.202 nan 8.300 nan 0.000 0.524 148 G N 0.311 109.031 108.800 -0.134 0.000 2.143 148 G HA2 -0.099 3.861 3.960 0.000 0.000 0.249 148 G HA3 -0.099 3.861 3.960 0.000 0.000 0.249 148 G C 0.597 175.450 174.900 -0.079 0.000 0.981 148 G CA -0.170 44.891 45.100 -0.064 0.000 0.665 148 G HN 0.973 nan 8.290 nan 0.000 0.528 149 G N -0.421 108.207 108.800 -0.286 0.000 2.580 149 G HA2 0.759 4.719 3.960 0.000 0.000 0.278 149 G HA3 0.759 4.719 3.960 0.000 0.000 0.278 149 G C 0.530 175.350 174.900 -0.133 0.000 1.212 149 G CA 0.355 45.378 45.100 -0.127 0.000 0.939 149 G HN 1.527 nan 8.290 nan 0.000 0.513 150 A N -0.352 122.441 122.820 -0.045 0.000 2.388 150 A HA 0.421 4.741 4.320 0.000 0.000 0.257 150 A C 1.609 179.153 177.584 -0.066 0.000 1.095 150 A CA -0.097 51.913 52.037 -0.045 0.000 0.791 150 A CB 0.507 19.501 19.000 -0.009 0.000 1.029 150 A HN 0.860 nan 8.150 nan 0.000 0.489 151 R N 2.150 122.610 120.500 -0.067 0.000 2.062 151 R HA 0.218 4.559 4.340 0.000 0.000 0.229 151 R C 1.032 177.308 176.300 -0.039 0.000 1.128 151 R CA 1.405 57.465 56.100 -0.068 0.000 0.960 151 R CB -0.496 29.768 30.300 -0.061 0.000 0.855 151 R HN 1.885 nan 8.270 nan 0.000 0.432 152 G N 0.516 109.300 108.800 -0.026 0.000 2.855 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.352 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.352 152 G C -1.221 173.670 174.900 -0.014 0.000 1.415 152 G CA 0.083 45.176 45.100 -0.013 0.000 0.871 152 G HN 0.498 nan 8.290 nan 0.000 0.543 153 E N -0.325 119.870 120.200 -0.009 0.000 2.187 153 E HA 0.613 4.963 4.350 0.000 0.000 0.268 153 E C 0.564 177.160 176.600 -0.006 0.000 0.896 153 E CA -0.768 55.627 56.400 -0.009 0.000 0.766 153 E CB 0.814 30.509 29.700 -0.009 0.000 1.142 153 E HN 0.632 nan 8.360 nan 0.000 0.408 154 R N 4.350 124.845 120.500 -0.008 0.000 2.537 154 R HA 0.224 4.564 4.340 0.000 0.000 0.280 154 R C -1.865 174.431 176.300 -0.007 0.000 1.058 154 R CA -1.271 54.826 56.100 -0.006 0.000 1.057 154 R CB 0.164 30.459 30.300 -0.007 0.000 0.973 154 R HN 0.471 nan 8.270 nan 0.000 0.438 155 P HA 0.090 nan 4.420 nan 0.000 0.274 155 P C -1.136 176.158 177.300 -0.011 0.000 1.231 155 P CA -0.448 62.647 63.100 -0.008 0.000 0.790 155 P CB 0.778 32.474 31.700 -0.007 0.000 0.951 156 A N 2.007 124.819 122.820 -0.014 0.000 2.524 156 A HA 0.430 4.750 4.320 0.000 0.000 0.250 156 A C 0.765 178.338 177.584 -0.019 0.000 1.078 156 A CA -0.024 52.003 52.037 -0.017 0.000 0.761 156 A CB -0.823 18.165 19.000 -0.020 0.000 1.012 156 A HN 0.680 nan 8.150 nan 0.000 0.500 157 A N 4.716 127.529 122.820 -0.012 0.000 2.555 157 A HA 0.472 4.792 4.320 0.000 0.000 0.233 157 A C -1.832 175.736 177.584 -0.027 0.000 1.060 157 A CA -0.662 51.373 52.037 -0.004 0.000 0.759 157 A CB -0.718 18.293 19.000 0.019 0.000 0.995 157 A HN 0.718 nan 8.150 nan 0.000 0.506 158 P HA 0.301 nan 4.420 nan 0.000 0.272 158 P C -0.508 176.683 177.300 -0.183 0.000 1.223 158 P CA -0.179 62.827 63.100 -0.157 0.000 0.784 158 P CB 0.509 32.053 31.700 -0.260 0.000 0.923 159 E N 1.387 121.446 120.200 -0.236 0.000 2.167 159 E HA 0.325 4.675 4.350 0.000 0.000 0.284 159 E C -1.472 174.911 176.600 -0.361 0.000 1.016 159 E CA -0.316 55.976 56.400 -0.180 0.000 0.817 159 E CB -0.092 29.534 29.700 -0.123 0.000 1.080 159 E HN 0.179 nan 8.360 nan 0.000 0.397 160 F N 6.049 125.833 119.950 -0.277 0.000 2.391 160 F HA 0.352 4.879 4.527 0.000 0.000 0.359 160 F C -1.566 173.952 175.800 -0.468 0.000 1.122 160 F CA -2.063 55.638 58.000 -0.498 0.000 1.120 160 F CB 1.003 39.655 39.000 -0.579 0.000 1.142 160 F HN 0.406 nan 8.300 nan 0.000 0.483 161 P HA -0.065 nan 4.420 nan 0.000 0.265 161 P C 0.291 177.506 177.300 -0.142 0.000 1.187 161 P CA 0.141 63.112 63.100 -0.216 0.000 0.766 161 P CB 0.700 32.326 31.700 -0.124 0.000 0.820 162 D N 1.312 121.697 120.400 -0.024 0.000 2.378 162 D HA -0.069 4.571 4.640 0.000 0.000 0.227 162 D C 0.601 176.958 176.300 0.096 0.000 1.012 162 D CA 0.297 54.311 54.000 0.023 0.000 0.905 162 D CB 0.105 40.909 40.800 0.007 0.000 0.895 162 D HN 0.365 nan 8.370 nan 0.000 0.532 163 R N -1.238 119.372 120.500 0.183 0.000 2.549 163 R HA 0.400 4.740 4.340 0.000 0.000 0.259 163 R C -0.041 176.528 176.300 0.449 0.000 1.095 163 R CA -0.712 55.511 56.100 0.206 0.000 1.148 163 R CB 0.155 30.567 30.300 0.187 0.000 1.181 163 R HN 0.118 nan 8.270 nan 0.000 0.571 164 H N 0.540 119.757 119.070 0.245 0.000 2.852 164 H HA 0.076 4.632 4.556 0.000 0.000 0.362 164 H C -1.782 173.540 175.328 -0.011 0.000 1.122 164 H CA -1.427 54.711 56.048 0.149 0.000 1.419 164 H CB 0.337 30.122 29.762 0.038 0.000 1.401 164 H HN 0.446 nan 8.280 nan 0.000 0.609 165 P HA -0.091 nan 4.420 nan 0.000 0.269 165 P C -0.036 176.962 177.300 -0.505 0.000 1.209 165 P CA -0.086 62.352 63.100 -1.103 0.000 0.776 165 P CB 0.851 31.886 31.700 -1.108 0.000 0.876 166 D N 0.277 120.403 120.400 -0.458 0.000 2.224 166 D HA 0.055 4.695 4.640 0.000 0.000 0.205 166 D C 0.693 176.884 176.300 -0.181 0.000 0.965 166 D CA 1.284 55.170 54.000 -0.190 0.000 0.852 166 D CB 0.177 40.924 40.800 -0.088 0.000 0.947 166 D HN 0.460 nan 8.370 nan 0.000 0.494 167 A N -0.056 122.612 122.820 -0.253 0.000 2.549 167 A HA 0.618 4.938 4.320 0.000 0.000 0.297 167 A C -0.896 176.555 177.584 -0.223 0.000 1.061 167 A CA -0.754 51.167 52.037 -0.195 0.000 0.690 167 A CB 1.986 20.895 19.000 -0.153 0.000 1.287 167 A HN -0.017 nan 8.150 nan 0.000 0.402 168 R N 2.425 122.825 120.500 -0.166 0.000 2.409 168 R HA 0.581 4.921 4.340 0.000 0.000 0.313 168 R C -1.608 174.630 176.300 -0.103 0.000 0.953 168 R CA -0.544 55.473 56.100 -0.139 0.000 0.849 168 R CB 0.678 30.900 30.300 -0.130 0.000 1.171 168 R HN 0.572 nan 8.270 nan 0.000 0.458 169 I N 4.064 124.578 120.570 -0.093 0.000 2.382 169 I HA 0.275 4.445 4.170 0.000 0.000 0.285 169 I C -0.642 175.435 176.117 -0.066 0.000 1.007 169 I CA -0.814 60.436 61.300 -0.084 0.000 1.142 169 I CB 1.505 39.444 38.000 -0.102 0.000 1.289 169 I HN 0.551 nan 8.210 nan 0.000 0.453 170 D N 7.425 127.791 120.400 -0.056 0.000 2.225 170 D HA 0.493 5.133 4.640 0.000 0.000 0.248 170 D C -0.032 176.241 176.300 -0.045 0.000 1.096 170 D CA -0.106 53.868 54.000 -0.043 0.000 0.863 170 D CB 1.664 42.443 40.800 -0.035 0.000 1.156 170 D HN 0.180 nan 8.370 nan 0.000 0.450 171 M N 3.525 123.100 119.600 -0.042 0.000 2.142 171 M HA 0.306 4.786 4.480 0.000 0.000 0.299 171 M C -2.565 173.716 176.300 -0.032 0.000 0.960 171 M CA -2.132 53.141 55.300 -0.045 0.000 0.920 171 M CB 1.970 34.533 32.600 -0.061 0.000 1.541 171 M HN -0.003 nan 8.290 nan 0.000 0.429 172 P HA 0.262 nan 4.420 nan 0.000 0.274 172 P C -0.381 176.908 177.300 -0.019 0.000 1.237 172 P CA 0.023 63.114 63.100 -0.016 0.000 0.793 172 P CB 0.602 32.295 31.700 -0.012 0.000 0.977 173 T N -0.719 113.830 114.554 -0.009 0.000 2.930 173 T HA 0.628 4.978 4.350 0.000 0.000 0.290 173 T C 0.048 174.751 174.700 0.005 0.000 1.052 173 T CA -1.008 61.087 62.100 -0.009 0.000 1.017 173 T CB 1.584 70.447 68.868 -0.009 0.000 1.137 173 T HN 0.278 nan 8.240 nan 0.000 0.511 174 R N 0.493 120.997 120.500 0.008 0.000 2.596 174 R HA 0.370 4.710 4.340 0.000 0.000 0.267 174 R C 1.329 177.648 176.300 0.031 0.000 1.026 174 R CA -0.917 55.193 56.100 0.017 0.000 1.087 174 R CB 0.830 31.139 30.300 0.016 0.000 1.132 174 R HN 0.794 nan 8.270 nan 0.000 0.531 175 E N 1.426 121.646 120.200 0.033 0.000 2.204 175 E HA -0.185 4.165 4.350 0.000 0.000 0.195 175 E C 0.055 176.686 176.600 0.052 0.000 0.990 175 E CA 1.467 57.893 56.400 0.043 0.000 0.821 175 E CB 0.213 29.933 29.700 0.033 0.000 0.750 175 E HN 0.609 nan 8.360 nan 0.000 0.477 176 D N -0.962 119.465 120.400 0.046 0.000 2.402 176 D HA -0.031 4.609 4.640 0.000 0.000 0.216 176 D C 1.488 177.823 176.300 0.059 0.000 1.128 176 D CA -0.118 53.914 54.000 0.053 0.000 0.833 176 D CB -0.209 40.616 40.800 0.043 0.000 0.971 176 D HN 0.102 nan 8.370 nan 0.000 0.503 177 Q N 0.327 120.160 119.800 0.055 0.000 2.224 177 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 177 Q C 1.969 178.027 176.000 0.097 0.000 0.970 177 Q CA 1.410 57.245 55.803 0.053 0.000 0.865 177 Q CB -0.030 28.721 28.738 0.023 0.000 0.922 177 Q HN 0.368 nan 8.270 nan 0.000 0.445 178 A N 0.255 123.153 122.820 0.129 0.000 1.972 178 A HA -0.137 4.183 4.320 0.000 0.000 0.219 178 A C 1.887 179.604 177.584 0.222 0.000 1.169 178 A CA 0.880 53.059 52.037 0.236 0.000 0.635 178 A CB -0.522 18.623 19.000 0.243 0.000 0.810 178 A HN 0.422 nan 8.150 nan 0.000 0.446 179 L N -0.880 120.426 121.223 0.138 0.000 2.201 179 L HA -0.137 4.203 4.340 0.000 0.000 0.212 179 L C 2.180 179.092 176.870 0.070 0.000 1.105 179 L CA 1.025 55.926 54.840 0.102 0.000 0.775 179 L CB -0.413 41.690 42.059 0.074 0.000 0.913 179 L HN 0.416 nan 8.230 nan 0.000 0.440 180 I N -2.337 118.270 120.570 0.062 0.000 2.628 180 I HA -0.214 3.956 4.170 0.000 0.000 0.255 180 I C 2.381 178.489 176.117 -0.015 0.000 1.119 180 I CA 0.543 61.858 61.300 0.025 0.000 1.448 180 I CB -0.311 37.703 38.000 0.023 0.000 1.133 180 I HN 0.037 nan 8.210 nan 0.000 0.438 181 Y N 3.165 123.405 120.300 -0.100 0.000 2.256 181 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 181 Y C 2.687 178.439 175.900 -0.246 0.000 1.155 181 Y CA 1.586 59.557 58.100 -0.215 0.000 1.203 181 Y CB -0.209 38.053 38.460 -0.330 0.000 0.980 181 Y HN 0.112 nan 8.280 nan 0.000 0.530 182 R N -0.008 120.378 120.500 -0.190 0.000 2.280 182 R HA -0.036 4.304 4.340 0.000 0.000 0.207 182 R C 1.203 177.424 176.300 -0.132 0.000 1.043 182 R CA 1.311 57.340 56.100 -0.118 0.000 1.006 182 R CB -0.759 29.646 30.300 0.174 0.000 0.885 182 R HN 0.414 nan 8.270 nan 0.000 0.467 183 L N 1.080 122.220 121.223 -0.139 0.000 2.591 183 L HA 0.143 4.483 4.340 0.000 0.000 0.228 183 L C 0.854 177.661 176.870 -0.105 0.000 1.133 183 L CA 0.141 54.932 54.840 -0.083 0.000 0.880 183 L CB 0.267 42.303 42.059 -0.038 0.000 1.033 183 L HN 0.155 nan 8.230 nan 0.000 0.450 184 S N -0.188 115.372 115.700 -0.233 0.000 2.634 184 S HA 0.294 4.764 4.470 0.000 0.000 0.221 184 S C 1.394 175.909 174.600 -0.142 0.000 0.952 184 S CA 0.668 58.770 58.200 -0.163 0.000 0.930 184 S CB 0.622 63.691 63.200 -0.219 0.000 0.780 184 S HN 0.666 nan 8.310 nan 0.000 0.498 185 G N 1.657 110.382 108.800 -0.125 0.000 2.705 185 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 185 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 185 G C -0.227 174.658 174.900 -0.025 0.000 1.015 185 G CA -0.293 44.781 45.100 -0.043 0.000 0.743 185 G HN 0.442 nan 8.290 nan 0.000 0.476 186 D N 1.263 121.648 120.400 -0.024 0.000 2.468 186 D HA 0.423 5.063 4.640 0.000 0.000 0.218 186 D C 1.548 177.955 176.300 0.179 0.000 1.155 186 D CA -0.604 53.445 54.000 0.080 0.000 0.924 186 D CB 0.370 41.274 40.800 0.172 0.000 1.029 186 D HN 0.115 nan 8.370 nan 0.000 0.515 187 R N 2.234 122.777 120.500 0.071 0.000 2.323 187 R HA 0.001 4.341 4.340 0.000 0.000 0.198 187 R C 0.368 176.668 176.300 -0.001 0.000 0.988 187 R CA -0.206 55.924 56.100 0.049 0.000 1.041 187 R CB -1.180 29.123 30.300 0.005 0.000 0.926 187 R HN 0.359 nan 8.270 nan 0.000 0.476 188 N N 3.160 121.854 118.700 -0.009 0.000 2.315 188 N HA -0.074 4.666 4.740 0.000 0.000 0.270 188 N C -1.583 173.741 175.510 -0.310 0.000 1.329 188 N CA -0.922 52.032 53.050 -0.160 0.000 0.860 188 N CB 0.822 39.231 38.487 -0.130 0.000 1.095 188 N HN -0.016 nan 8.380 nan 0.000 0.487 189 P HA -0.097 nan 4.420 nan 0.000 0.233 189 P C 1.500 178.406 177.300 -0.656 0.000 1.167 189 P CA 0.114 62.907 63.100 -0.512 0.000 0.770 189 P CB 0.219 31.620 31.700 -0.499 0.000 0.837 190 L N 0.310 120.973 121.223 -0.934 0.000 2.197 190 L HA -0.173 4.167 4.340 0.000 0.000 0.215 190 L C 1.800 178.335 176.870 -0.557 0.000 1.095 190 L CA 2.049 56.542 54.840 -0.578 0.000 0.764 190 L CB -1.219 40.483 42.059 -0.595 0.000 0.897 190 L HN 0.121 nan 8.230 nan 0.000 0.436 191 H N -2.480 116.440 119.070 -0.251 0.000 2.622 191 H HA 0.315 4.871 4.556 0.000 0.000 0.269 191 H C 1.837 177.120 175.328 -0.076 0.000 0.977 191 H CA 0.871 56.777 56.048 -0.238 0.000 1.179 191 H CB 0.323 29.739 29.762 -0.576 0.000 1.458 191 H HN 0.547 nan 8.280 nan 0.000 0.531 192 S N -1.101 114.609 115.700 0.016 0.000 2.769 192 S HA 0.014 4.484 4.470 0.000 0.000 0.258 192 S C 0.329 174.969 174.600 0.067 0.000 1.080 192 S CA -0.331 57.905 58.200 0.060 0.000 0.943 192 S CB 0.833 64.068 63.200 0.058 0.000 0.893 192 S HN 0.051 nan 8.310 nan 0.000 0.490 193 D N 3.518 123.957 120.400 0.066 0.000 2.373 193 D HA 0.461 5.101 4.640 0.000 0.000 0.227 193 D C -1.922 174.512 176.300 0.223 0.000 1.091 193 D CA -2.360 51.731 54.000 0.152 0.000 0.840 193 D CB 1.933 42.851 40.800 0.196 0.000 1.060 193 D HN 0.006 nan 8.370 nan 0.000 0.502 194 P HA -0.058 nan 4.420 nan 0.000 0.221 194 P C 1.448 178.889 177.300 0.236 0.000 1.150 194 P CA 0.508 63.725 63.100 0.196 0.000 0.800 194 P CB 0.102 31.893 31.700 0.152 0.000 0.787 195 W N 0.163 121.528 121.300 0.108 0.000 2.355 195 W HA -0.180 4.480 4.660 0.000 0.000 0.309 195 W C 2.203 178.798 176.519 0.127 0.000 1.206 195 W CA 1.235 58.638 57.345 0.096 0.000 1.284 195 W CB -1.039 28.470 29.460 0.083 0.000 1.145 195 W HN -0.152 nan 8.180 nan 0.000 0.502 196 F N 0.922 121.042 119.950 0.284 0.000 2.186 196 F HA -0.133 4.394 4.527 0.000 0.000 0.299 196 F C 2.278 178.038 175.800 -0.067 0.000 1.090 196 F CA 2.382 60.426 58.000 0.074 0.000 1.307 196 F CB -0.694 38.431 39.000 0.208 0.000 1.019 196 F HN -0.061 nan 8.300 nan 0.000 0.489 197 A N -0.164 122.851 122.820 0.325 0.000 1.877 197 A HA -0.196 4.124 4.320 0.000 0.000 0.216 197 A C 2.205 179.844 177.584 0.091 0.000 1.186 197 A CA 2.400 54.597 52.037 0.268 0.000 0.620 197 A CB -1.479 17.680 19.000 0.265 0.000 0.822 197 A HN 0.512 nan 8.150 nan 0.000 0.443 198 T N -3.775 110.768 114.554 -0.019 0.000 2.976 198 T HA -0.028 4.322 4.350 0.000 0.000 0.257 198 T C 1.779 176.319 174.700 -0.266 0.000 1.051 198 T CA 1.126 63.167 62.100 -0.097 0.000 1.141 198 T CB -0.114 68.714 68.868 -0.068 0.000 0.881 198 T HN 0.353 nan 8.240 nan 0.000 0.461 199 Q N 0.530 120.025 119.800 -0.508 0.000 2.297 199 Q HA 0.365 4.705 4.340 0.000 0.000 0.203 199 Q C 2.291 177.928 176.000 -0.604 0.000 0.931 199 Q CA 0.627 56.034 55.803 -0.659 0.000 0.885 199 Q CB 0.077 28.104 28.738 -1.185 0.000 0.991 199 Q HN 0.506 nan 8.270 nan 0.000 0.498 200 L N -1.012 119.807 121.223 -0.673 0.000 2.445 200 L HA 0.265 4.605 4.340 0.000 0.000 0.207 200 L C 1.928 178.531 176.870 -0.445 0.000 1.053 200 L CA 0.718 55.190 54.840 -0.614 0.000 0.841 200 L CB -0.177 41.314 42.059 -0.946 0.000 1.074 200 L HN -0.024 nan 8.230 nan 0.000 0.479 201 A N -0.324 122.279 122.820 -0.360 0.000 2.195 201 A HA 0.349 4.669 4.320 0.000 0.000 0.210 201 A C 1.675 179.023 177.584 -0.393 0.000 1.165 201 A CA 0.725 52.627 52.037 -0.226 0.000 0.806 201 A CB -0.187 18.894 19.000 0.134 0.000 0.847 201 A HN 0.490 nan 8.150 nan 0.000 0.482 202 G N -1.853 106.753 108.800 -0.323 0.000 2.143 202 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 202 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 202 G C -0.106 174.578 174.900 -0.360 0.000 0.991 202 G CA 0.467 45.356 45.100 -0.353 0.000 0.689 202 G HN 0.314 nan 8.290 nan 0.000 0.522 203 F N -0.179 119.785 119.950 0.024 0.000 2.483 203 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 203 F C -0.701 175.153 175.800 0.090 0.000 1.064 203 F CA -2.093 55.980 58.000 0.121 0.000 0.986 203 F CB 1.619 40.734 39.000 0.192 0.000 1.218 203 F HN -0.183 nan 8.300 nan 0.000 0.484 204 P HA -0.031 nan 4.420 nan 0.000 0.231 204 P C -0.691 176.674 177.300 0.108 0.000 1.168 204 P CA 1.012 64.177 63.100 0.109 0.000 0.779 204 P CB 0.373 32.059 31.700 -0.023 0.000 0.844 205 K N -2.228 118.301 120.400 0.214 0.000 2.615 205 K HA 0.509 4.829 4.320 0.000 0.000 0.291 205 K C -3.495 173.268 176.600 0.271 0.000 1.017 205 K CA -2.159 54.243 56.287 0.191 0.000 0.882 205 K CB 0.657 33.219 32.500 0.103 0.000 1.522 205 K HN -0.398 nan 8.250 nan 0.000 0.412 206 P HA 0.113 nan 4.420 nan 0.000 0.269 206 P C -0.557 176.780 177.300 0.061 0.000 1.209 206 P CA -0.245 62.920 63.100 0.109 0.000 0.776 206 P CB 0.247 32.001 31.700 0.091 0.000 0.876 207 I N -0.134 120.351 120.570 -0.142 0.000 2.566 207 I HA 0.446 4.616 4.170 0.000 0.000 0.303 207 I C -0.090 176.008 176.117 -0.032 0.000 0.983 207 I CA -1.371 59.737 61.300 -0.320 0.000 1.235 207 I CB 0.734 38.258 38.000 -0.794 0.000 1.386 207 I HN 0.043 nan 8.210 nan 0.000 0.494 208 L N 4.218 125.366 121.223 -0.124 0.000 2.485 208 L HA 0.160 4.500 4.340 0.000 0.000 0.275 208 L C 0.009 176.743 176.870 -0.226 0.000 1.207 208 L CA 0.582 55.368 54.840 -0.090 0.000 0.855 208 L CB -0.261 41.740 42.059 -0.096 0.000 1.114 208 L HN 0.526 nan 8.230 nan 0.000 0.485 209 H N 3.317 122.007 119.070 -0.634 0.000 3.094 209 H HA 0.064 4.620 4.556 0.000 0.000 0.320 209 H C 1.296 176.374 175.328 -0.416 0.000 1.000 209 H CA 0.988 56.541 56.048 -0.825 0.000 1.413 209 H CB 0.490 29.849 29.762 -0.672 0.000 1.405 209 H HN 0.816 nan 8.280 nan 0.000 0.586 210 G N 2.999 111.672 108.800 -0.212 0.000 2.469 210 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 210 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 210 G C 1.460 176.350 174.900 -0.016 0.000 1.150 210 G CA 0.625 45.616 45.100 -0.183 0.000 0.763 210 G HN 0.590 nan 8.290 nan 0.000 0.561 211 L N -0.191 120.965 121.223 -0.112 0.000 2.291 211 L HA -0.010 4.330 4.340 0.000 0.000 0.214 211 L C 2.911 179.713 176.870 -0.113 0.000 1.120 211 L CA 0.297 55.168 54.840 0.052 0.000 0.799 211 L CB -0.334 41.806 42.059 0.136 0.000 0.925 211 L HN 0.426 nan 8.230 nan 0.000 0.446 212 C N -0.131 118.812 119.300 -0.595 0.000 2.476 212 C HA -0.140 4.320 4.460 0.000 0.000 0.278 212 C C 2.938 177.766 174.990 -0.269 0.000 1.274 212 C CA 1.512 60.026 59.018 -0.840 0.000 1.713 212 C CB -0.533 26.591 27.740 -1.027 0.000 2.039 212 C HN 0.499 nan 8.230 nan 0.000 0.484 213 T N -0.402 114.093 114.554 -0.099 0.000 2.720 213 T HA -0.218 4.132 4.350 0.000 0.000 0.268 213 T C 1.500 176.277 174.700 0.129 0.000 1.037 213 T CA 2.163 64.283 62.100 0.032 0.000 1.144 213 T CB -0.655 68.279 68.868 0.109 0.000 0.864 213 T HN 0.727 nan 8.240 nan 0.000 0.444 214 Y N 1.865 122.232 120.300 0.112 0.000 2.165 214 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 214 Y C 2.508 178.448 175.900 0.067 0.000 1.155 214 Y CA 1.300 59.487 58.100 0.146 0.000 1.164 214 Y CB -0.842 37.792 38.460 0.290 0.000 0.978 214 Y HN 0.186 nan 8.280 nan 0.000 0.513 215 G N -0.905 107.946 108.800 0.083 0.000 2.408 215 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 215 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 215 G C 1.708 176.529 174.900 -0.131 0.000 1.150 215 G CA 1.187 46.273 45.100 -0.023 0.000 0.776 215 G HN 0.358 nan 8.290 nan 0.000 0.542 216 V N 1.630 121.468 119.914 -0.126 0.000 2.343 216 V HA -0.159 3.961 4.120 0.000 0.000 0.247 216 V C 3.322 179.328 176.094 -0.146 0.000 1.051 216 V CA 2.028 64.249 62.300 -0.132 0.000 1.036 216 V CB -0.885 30.878 31.823 -0.099 0.000 0.654 216 V HN 0.462 nan 8.190 nan 0.000 0.451 217 A N 0.540 123.281 122.820 -0.130 0.000 1.933 217 A HA -0.077 4.243 4.320 0.000 0.000 0.218 217 A C 2.422 179.805 177.584 -0.335 0.000 1.175 217 A CA 1.861 53.785 52.037 -0.188 0.000 0.628 217 A CB -1.183 17.778 19.000 -0.065 0.000 0.814 217 A HN 0.533 nan 8.150 nan 0.000 0.444 218 G N -0.542 108.054 108.800 -0.341 0.000 2.440 218 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 218 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 218 G C 1.760 176.483 174.900 -0.295 0.000 1.154 218 G CA 0.878 45.768 45.100 -0.350 0.000 0.767 218 G HN 0.548 nan 8.290 nan 0.000 0.552 219 R N 0.452 120.792 120.500 -0.268 0.000 2.083 219 R HA -0.074 4.266 4.340 0.000 0.000 0.237 219 R C 3.057 179.214 176.300 -0.239 0.000 1.137 219 R CA 1.315 57.246 56.100 -0.282 0.000 0.951 219 R CB -0.504 29.643 30.300 -0.256 0.000 0.851 219 R HN 0.358 nan 8.270 nan 0.000 0.434 220 A N 1.199 123.887 122.820 -0.221 0.000 1.940 220 A HA -0.147 4.173 4.320 0.000 0.000 0.219 220 A C 2.217 179.655 177.584 -0.244 0.000 1.176 220 A CA 1.233 53.148 52.037 -0.204 0.000 0.631 220 A CB -0.518 18.370 19.000 -0.186 0.000 0.814 220 A HN 0.186 nan 8.150 nan 0.000 0.446 221 L N -0.840 120.192 121.223 -0.320 0.000 2.027 221 L HA -0.143 4.197 4.340 0.000 0.000 0.206 221 L C 2.543 179.253 176.870 -0.267 0.000 1.074 221 L CA 1.051 55.680 54.840 -0.353 0.000 0.745 221 L CB -0.632 41.149 42.059 -0.463 0.000 0.898 221 L HN 0.234 nan 8.230 nan 0.000 0.433 222 V N 0.210 119.991 119.914 -0.223 0.000 2.324 222 V HA -0.345 3.775 4.120 0.000 0.000 0.250 222 V C 2.700 178.730 176.094 -0.105 0.000 1.060 222 V CA 1.959 64.173 62.300 -0.143 0.000 1.042 222 V CB -0.864 30.873 31.823 -0.143 0.000 0.650 222 V HN 0.500 nan 8.190 nan 0.000 0.450 223 A N -0.080 122.667 122.820 -0.121 0.000 1.832 223 A HA -0.223 4.097 4.320 0.000 0.000 0.214 223 A C 2.217 179.741 177.584 -0.101 0.000 1.200 223 A CA 1.968 53.956 52.037 -0.082 0.000 0.610 223 A CB -0.582 18.368 19.000 -0.084 0.000 0.842 223 A HN 0.546 nan 8.150 nan 0.000 0.444 224 E N 0.097 120.211 120.200 -0.143 0.000 2.015 224 E HA -0.102 4.248 4.350 0.000 0.000 0.191 224 E C 1.872 178.355 176.600 -0.196 0.000 0.991 224 E CA 1.604 57.913 56.400 -0.153 0.000 0.802 224 E CB -0.385 29.211 29.700 -0.173 0.000 0.759 224 E HN 0.532 nan 8.360 nan 0.000 0.447 225 L N -0.989 120.053 121.223 -0.301 0.000 2.127 225 L HA 0.161 4.501 4.340 0.000 0.000 0.203 225 L C 2.215 178.894 176.870 -0.319 0.000 1.080 225 L CA 0.979 55.508 54.840 -0.518 0.000 0.768 225 L CB -0.276 41.251 42.059 -0.887 0.000 0.924 225 L HN 0.276 nan 8.230 nan 0.000 0.444 226 G N -1.243 107.452 108.800 -0.174 0.000 3.233 226 G HA2 0.250 4.210 3.960 0.000 0.000 0.227 226 G HA3 0.250 4.210 3.960 0.000 0.000 0.227 226 G C 1.223 176.127 174.900 0.007 0.000 1.175 226 G CA 0.357 45.438 45.100 -0.032 0.000 0.781 226 G HN 0.464 nan 8.290 nan 0.000 0.542 227 G N -0.498 108.293 108.800 -0.015 0.000 2.233 227 G HA2 0.125 4.085 3.960 0.000 0.000 0.270 227 G HA3 0.125 4.085 3.960 0.000 0.000 0.270 227 G C 1.282 176.196 174.900 0.023 0.000 1.011 227 G CA 1.084 46.187 45.100 0.005 0.000 0.762 227 G HN 1.842 nan 8.290 nan 0.000 0.511 228 G N -3.188 105.633 108.800 0.035 0.000 2.157 228 G HA2 -0.018 3.942 3.960 0.000 0.000 0.248 228 G HA3 -0.018 3.942 3.960 0.000 0.000 0.248 228 G C 0.276 175.264 174.900 0.147 0.000 0.979 228 G CA 0.464 45.622 45.100 0.097 0.000 0.650 228 G HN 1.651 nan 8.290 nan 0.000 0.529 229 V N 1.239 121.215 119.914 0.103 0.000 2.294 229 V HA 0.634 4.755 4.120 0.000 0.000 0.272 229 V C 1.597 177.768 176.094 0.128 0.000 1.027 229 V CA 0.260 62.620 62.300 0.099 0.000 0.823 229 V CB 0.565 32.421 31.823 0.055 0.000 1.030 229 V HN 0.797 nan 8.190 nan 0.000 0.457 230 A N 4.820 127.771 122.820 0.217 0.000 1.903 230 A HA -0.221 4.099 4.320 0.000 0.000 0.219 230 A C 2.295 179.947 177.584 0.113 0.000 1.191 230 A CA 2.424 54.584 52.037 0.205 0.000 0.638 230 A CB -0.474 18.726 19.000 0.333 0.000 0.823 230 A HN 1.149 nan 8.150 nan 0.000 0.451 231 A N -0.421 122.456 122.820 0.095 0.000 2.125 231 A HA -0.146 4.174 4.320 0.000 0.000 0.219 231 A C 1.661 179.284 177.584 0.065 0.000 1.156 231 A CA 1.531 53.611 52.037 0.071 0.000 0.671 231 A CB -0.591 18.444 19.000 0.058 0.000 0.794 231 A HN 0.570 nan 8.150 nan 0.000 0.459 232 N N 0.014 118.758 118.700 0.073 0.000 2.512 232 N HA 0.009 4.749 4.740 0.000 0.000 0.183 232 N C -0.011 175.564 175.510 0.107 0.000 1.073 232 N CA 0.523 53.626 53.050 0.088 0.000 0.911 232 N CB 0.008 38.556 38.487 0.102 0.000 0.964 232 N HN 0.306 nan 8.380 nan 0.000 0.447 233 I N 0.717 121.330 120.570 0.073 0.000 2.325 233 I HA 0.107 4.277 4.170 0.000 0.000 0.291 233 I C 1.327 177.471 176.117 0.044 0.000 1.019 233 I CA 0.098 61.435 61.300 0.062 0.000 1.302 233 I CB 1.025 39.025 38.000 0.001 0.000 1.401 233 I HN -0.150 nan 8.210 nan 0.000 0.485 234 T N 3.416 117.998 114.554 0.046 0.000 3.021 234 T HA 0.077 4.427 4.350 0.000 0.000 0.245 234 T C 0.703 175.394 174.700 -0.014 0.000 1.028 234 T CA 0.484 62.584 62.100 -0.000 0.000 1.139 234 T CB 0.289 69.151 68.868 -0.010 0.000 0.884 234 T HN 0.740 nan 8.240 nan 0.000 0.457 235 S N 0.203 115.915 115.700 0.020 0.000 2.550 235 S HA 0.734 5.204 4.470 0.000 0.000 0.270 235 S C -1.622 173.019 174.600 0.069 0.000 1.145 235 S CA -1.053 57.166 58.200 0.032 0.000 0.852 235 S CB 1.599 64.813 63.200 0.022 0.000 1.119 235 S HN 0.242 nan 8.310 nan 0.000 0.465 236 I N 1.075 121.706 120.570 0.101 0.000 2.548 236 I HA 0.700 4.870 4.170 0.000 0.000 0.287 236 I C -0.487 175.792 176.117 0.269 0.000 1.103 236 I CA -0.838 60.558 61.300 0.159 0.000 1.049 236 I CB 1.885 39.889 38.000 0.007 0.000 1.232 236 I HN 0.989 nan 8.210 nan 0.000 0.429 237 A N 4.677 127.662 122.820 0.275 0.000 2.435 237 A HA 1.027 5.347 4.320 0.000 0.000 0.304 237 A C -0.953 176.724 177.584 0.156 0.000 1.064 237 A CA -0.424 51.743 52.037 0.216 0.000 0.727 237 A CB 2.009 21.063 19.000 0.091 0.000 1.284 237 A HN 0.954 nan 8.150 nan 0.000 0.415 238 A N 1.023 123.883 122.820 0.066 0.000 2.610 238 A HA 0.836 5.156 4.320 0.000 0.000 0.291 238 A C -0.756 176.639 177.584 -0.314 0.000 1.086 238 A CA -0.628 51.310 52.037 -0.165 0.000 0.677 238 A CB 1.132 20.050 19.000 -0.137 0.000 1.278 238 A HN 1.082 nan 8.150 nan 0.000 0.414 239 R N 0.303 120.603 120.500 -0.334 0.000 2.445 239 R HA 0.649 4.989 4.340 0.000 0.000 0.308 239 R C -1.797 174.288 176.300 -0.358 0.000 0.961 239 R CA -0.507 55.430 56.100 -0.272 0.000 0.862 239 R CB 0.618 30.866 30.300 -0.087 0.000 1.144 239 R HN 0.517 nan 8.270 nan 0.000 0.447 240 F N 3.569 123.531 119.950 0.020 0.000 2.404 240 F HA 0.163 4.690 4.527 0.000 0.000 0.359 240 F C 1.496 177.300 175.800 0.006 0.000 1.134 240 F CA -0.215 57.789 58.000 0.007 0.000 1.160 240 F CB 1.520 40.511 39.000 -0.016 0.000 1.186 240 F HN 0.654 nan 8.300 nan 0.000 0.526 241 T N -1.001 113.624 114.554 0.119 0.000 3.033 241 T HA 0.267 4.617 4.350 0.000 0.000 0.248 241 T C 0.508 175.266 174.700 0.096 0.000 1.040 241 T CA 0.177 62.352 62.100 0.125 0.000 1.133 241 T CB 0.232 69.145 68.868 0.075 0.000 0.895 241 T HN 0.337 nan 8.240 nan 0.000 0.465 242 K N 1.247 121.684 120.400 0.062 0.000 2.512 242 K HA 0.572 4.892 4.320 0.000 0.000 0.263 242 K C -3.164 173.431 176.600 -0.009 0.000 0.966 242 K CA -2.411 53.898 56.287 0.037 0.000 0.851 242 K CB 2.322 34.855 32.500 0.055 0.000 1.395 242 K HN -0.031 nan 8.250 nan 0.000 0.440 243 P HA 0.197 nan 4.420 nan 0.000 0.274 243 P C -1.032 176.089 177.300 -0.299 0.000 1.237 243 P CA -0.558 62.401 63.100 -0.234 0.000 0.793 243 P CB 0.713 32.169 31.700 -0.405 0.000 0.977 244 V N 2.114 121.803 119.914 -0.374 0.000 2.604 244 V HA 0.398 4.518 4.120 0.000 0.000 0.305 244 V C -0.373 175.438 176.094 -0.471 0.000 1.043 244 V CA -0.440 61.687 62.300 -0.288 0.000 0.888 244 V CB 1.216 32.968 31.823 -0.118 0.000 0.995 244 V HN 0.326 nan 8.190 nan 0.000 0.429 245 F N 4.607 124.519 119.950 -0.063 0.000 2.404 245 F HA 0.542 5.069 4.527 0.000 0.000 0.339 245 F C -2.043 173.738 175.800 -0.032 0.000 1.105 245 F CA -2.646 55.319 58.000 -0.060 0.000 1.087 245 F CB 1.115 40.089 39.000 -0.042 0.000 1.143 245 F HN 0.277 nan 8.300 nan 0.000 0.491 246 P HA 0.252 nan 4.420 nan 0.000 0.268 246 P C 0.658 178.017 177.300 0.098 0.000 1.204 246 P CA 0.618 63.775 63.100 0.095 0.000 0.768 246 P CB 0.844 32.595 31.700 0.085 0.000 0.842 247 G N 1.721 110.558 108.800 0.062 0.000 2.307 247 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 247 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 247 G C -0.044 174.883 174.900 0.045 0.000 1.005 247 G CA -0.420 44.708 45.100 0.048 0.000 0.634 247 G HN 0.537 nan 8.290 nan 0.000 0.496 248 E N 1.321 121.560 120.200 0.065 0.000 2.343 248 E HA 0.485 4.835 4.350 0.000 0.000 0.269 248 E C -0.299 176.320 176.600 0.031 0.000 1.047 248 E CA 0.040 56.475 56.400 0.058 0.000 0.874 248 E CB 0.875 30.631 29.700 0.094 0.000 1.033 248 E HN 0.118 nan 8.360 nan 0.000 0.409 249 T N 3.075 117.643 114.554 0.022 0.000 2.817 249 T HA 0.282 4.632 4.350 0.000 0.000 0.293 249 T C -0.038 174.667 174.700 0.008 0.000 0.964 249 T CA -0.413 61.691 62.100 0.007 0.000 1.085 249 T CB 0.226 69.095 68.868 0.002 0.000 0.921 249 T HN 0.200 nan 8.240 nan 0.000 0.502 250 L N 3.048 124.270 121.223 -0.002 0.000 2.272 250 L HA 0.482 4.822 4.340 0.000 0.000 0.289 250 L C 0.490 177.357 176.870 -0.006 0.000 1.032 250 L CA -0.560 54.281 54.840 0.001 0.000 0.810 250 L CB 1.503 43.559 42.059 -0.004 0.000 1.205 250 L HN 0.543 nan 8.230 nan 0.000 0.422 251 S N 2.090 117.793 115.700 0.005 0.000 2.498 251 S HA 0.453 4.923 4.470 0.000 0.000 0.324 251 S C -0.305 174.304 174.600 0.015 0.000 1.071 251 S CA -0.438 57.759 58.200 -0.004 0.000 1.113 251 S CB 0.802 63.998 63.200 -0.006 0.000 0.976 251 S HN 0.552 nan 8.310 nan 0.000 0.462 252 T N 5.074 119.628 114.554 0.000 0.000 2.756 252 T HA 0.431 4.782 4.350 0.000 0.000 0.290 252 T C -0.143 174.564 174.700 0.012 0.000 0.985 252 T CA -0.551 61.574 62.100 0.042 0.000 0.955 252 T CB 0.778 69.639 68.868 -0.013 0.000 0.930 252 T HN 0.710 nan 8.240 nan 0.000 0.451 253 V N 3.170 123.125 119.914 0.070 0.000 2.370 253 V HA 0.701 4.821 4.120 0.000 0.000 0.279 253 V C -0.352 175.728 176.094 -0.022 0.000 1.029 253 V CA -0.836 61.410 62.300 -0.090 0.000 0.870 253 V CB 0.425 32.163 31.823 -0.143 0.000 0.984 253 V HN 0.766 nan 8.190 nan 0.000 0.451 254 I N 4.741 125.182 120.570 -0.215 0.000 2.530 254 I HA 0.535 4.705 4.170 0.000 0.000 0.297 254 I C -0.737 175.285 176.117 -0.158 0.000 1.011 254 I CA -0.438 60.864 61.300 0.004 0.000 1.107 254 I CB 2.246 40.212 38.000 -0.056 0.000 1.285 254 I HN 0.555 nan 8.210 nan 0.000 0.436 255 W N 4.834 126.198 121.300 0.107 0.000 2.619 255 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 255 W C -0.267 176.286 176.519 0.057 0.000 1.027 255 W CA -0.791 56.601 57.345 0.077 0.000 1.233 255 W CB 1.831 31.339 29.460 0.080 0.000 1.370 255 W HN 0.336 nan 8.180 nan 0.000 0.453 256 R N 1.515 122.157 120.500 0.237 0.000 2.442 256 R HA 0.216 4.556 4.340 0.000 0.000 0.291 256 R C 1.042 177.456 176.300 0.190 0.000 1.069 256 R CA 0.610 56.832 56.100 0.203 0.000 1.022 256 R CB 1.275 31.671 30.300 0.160 0.000 0.976 256 R HN 0.536 nan 8.270 nan 0.000 0.443 257 T N -0.524 114.121 114.554 0.152 0.000 1.850 257 T HA 0.180 4.530 4.350 0.000 0.000 0.176 257 T C 0.094 174.829 174.700 0.059 0.000 0.702 257 T CA -0.653 61.499 62.100 0.087 0.000 1.184 257 T CB -0.158 68.732 68.868 0.037 0.000 3.221 257 T HN 0.366 nan 8.240 nan 0.000 0.405 258 E N 2.882 123.100 120.200 0.029 0.000 2.392 258 E HA 0.399 4.749 4.350 0.000 0.000 0.259 258 E C -2.613 173.980 176.600 -0.012 0.000 1.108 258 E CA -1.813 54.589 56.400 0.003 0.000 0.916 258 E CB 0.011 29.702 29.700 -0.015 0.000 0.989 258 E HN 0.367 nan 8.360 nan 0.000 0.432 259 P HA 0.034 nan 4.420 nan 0.000 0.265 259 P C 0.340 177.517 177.300 -0.206 0.000 1.193 259 P CA 0.845 63.891 63.100 -0.091 0.000 0.765 259 P CB 0.483 32.139 31.700 -0.074 0.000 0.823 260 G N 1.716 110.239 108.800 -0.462 0.000 2.168 260 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 260 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 260 G C 0.011 174.596 174.900 -0.526 0.000 0.997 260 G CA -0.170 44.405 45.100 -0.876 0.000 0.708 260 G HN 0.588 nan 8.290 nan 0.000 0.520 261 R N -0.612 119.806 120.500 -0.136 0.000 2.744 261 R HA 0.884 5.224 4.340 0.000 0.000 0.279 261 R C -0.198 176.270 176.300 0.279 0.000 0.977 261 R CA 0.058 56.221 56.100 0.104 0.000 0.906 261 R CB 1.978 32.294 30.300 0.027 0.000 1.197 261 R HN 1.003 nan 8.270 nan 0.000 0.463 262 A N 0.973 123.952 122.820 0.265 0.000 2.593 262 A HA 0.741 5.061 4.320 0.000 0.000 0.290 262 A C -0.963 176.725 177.584 0.173 0.000 1.126 262 A CA -0.683 51.488 52.037 0.223 0.000 0.695 262 A CB 1.746 20.874 19.000 0.213 0.000 1.290 262 A HN 0.500 nan 8.150 nan 0.000 0.414 263 V N -1.188 118.819 119.914 0.155 0.000 2.914 263 V HA 1.010 5.130 4.120 0.000 0.000 0.314 263 V C -0.681 175.656 176.094 0.405 0.000 1.084 263 V CA -0.811 61.501 62.300 0.020 0.000 0.963 263 V CB 1.115 32.563 31.823 -0.625 0.000 1.025 263 V HN 1.784 nan 8.190 nan 0.000 0.432 264 F N 0.504 120.614 119.950 0.267 0.000 2.668 264 F HA 0.920 5.447 4.527 -0.000 0.000 0.309 264 F C -0.807 175.305 175.800 0.519 0.000 1.117 264 F CA -1.143 57.140 58.000 0.472 0.000 0.951 264 F CB 1.820 40.944 39.000 0.207 0.000 1.323 264 F HN 0.632 nan 8.300 nan 0.000 0.451 265 R N 0.712 121.528 120.500 0.526 0.000 2.854 265 R HA 0.743 5.083 4.340 0.000 0.000 0.271 265 R C -1.445 175.028 176.300 0.289 0.000 0.994 265 R CA -1.231 55.002 56.100 0.222 0.000 0.945 265 R CB 2.440 32.801 30.300 0.101 0.000 1.194 265 R HN 0.808 nan 8.270 nan 0.000 0.476 266 T N 1.873 116.534 114.554 0.179 0.000 2.824 266 T HA 0.364 4.714 4.350 0.000 0.000 0.282 266 T C -0.811 173.936 174.700 0.077 0.000 0.993 266 T CA -0.810 61.377 62.100 0.146 0.000 0.967 266 T CB 1.659 70.622 68.868 0.157 0.000 0.960 266 T HN 0.505 nan 8.240 nan 0.000 0.441 267 E N 1.056 121.291 120.200 0.059 0.000 2.392 267 E HA 0.669 5.019 4.350 0.000 0.000 0.269 267 E C -1.335 175.285 176.600 0.034 0.000 0.924 267 E CA -1.161 55.263 56.400 0.040 0.000 0.784 267 E CB 2.105 31.826 29.700 0.035 0.000 1.292 267 E HN 0.223 nan 8.360 nan 0.000 0.447 268 V N 1.392 121.327 119.914 0.034 0.000 2.384 268 V HA 0.460 4.580 4.120 0.000 0.000 0.287 268 V C 0.069 176.182 176.094 0.031 0.000 1.020 268 V CA -0.799 61.522 62.300 0.035 0.000 0.850 268 V CB 1.106 32.960 31.823 0.051 0.000 0.987 268 V HN 0.829 nan 8.190 nan 0.000 0.436 269 A N 4.118 126.951 122.820 0.022 0.000 2.498 269 A HA 0.594 4.914 4.320 0.000 0.000 0.239 269 A C 1.001 178.597 177.584 0.022 0.000 1.068 269 A CA 0.566 52.612 52.037 0.016 0.000 0.766 269 A CB 0.145 19.149 19.000 0.006 0.000 1.003 269 A HN 1.102 nan 8.150 nan 0.000 0.497 276 A N 1.522 124.354 122.820 0.019 0.000 2.483 276 A HA 0.586 4.906 4.320 0.000 0.000 0.238 276 A C 0.591 178.190 177.584 0.026 0.000 1.070 276 A CA 0.443 52.493 52.037 0.022 0.000 0.770 276 A CB 0.235 19.246 19.000 0.019 0.000 1.008 276 A HN 0.699 nan 8.150 nan 0.000 0.497 277 R N 2.481 123.001 120.500 0.033 0.000 2.229 277 R HA 0.449 4.789 4.340 0.000 0.000 0.332 277 R C -1.337 174.981 176.300 0.030 0.000 0.989 277 R CA -0.444 55.678 56.100 0.037 0.000 0.842 277 R CB 0.738 31.071 30.300 0.054 0.000 1.119 277 R HN 0.498 nan 8.270 nan 0.000 0.456 278 V N 6.543 126.467 119.914 0.018 0.000 2.470 278 V HA 0.011 4.131 4.120 0.000 0.000 0.276 278 V C 1.245 177.350 176.094 0.019 0.000 1.040 278 V CA 0.050 62.354 62.300 0.007 0.000 1.008 278 V CB 1.217 33.024 31.823 -0.027 0.000 0.990 278 V HN 0.788 nan 8.190 nan 0.000 0.477 279 V N 3.477 123.406 119.914 0.025 0.000 3.455 279 V HA 0.445 4.565 4.120 0.000 0.000 0.250 279 V C 0.348 176.463 176.094 0.034 0.000 1.230 279 V CA 0.395 62.718 62.300 0.038 0.000 1.105 279 V CB 0.066 31.912 31.823 0.039 0.000 0.850 279 V HN 0.504 nan 8.190 nan 0.000 0.461 280 L N 1.695 122.921 121.223 0.005 0.000 2.385 280 L HA 0.753 5.093 4.340 0.000 0.000 0.273 280 L C -1.171 175.638 176.870 -0.101 0.000 0.990 280 L CA -0.242 54.553 54.840 -0.075 0.000 0.821 280 L CB 1.917 43.960 42.059 -0.027 0.000 1.279 280 L HN 0.136 nan 8.230 nan 0.000 0.412 281 D N 1.166 121.476 120.400 -0.150 0.000 2.493 281 D HA 0.235 4.875 4.640 0.000 0.000 0.239 281 D C -0.587 175.631 176.300 -0.136 0.000 1.049 281 D CA -0.047 53.867 54.000 -0.143 0.000 1.008 281 D CB 2.002 42.731 40.800 -0.118 0.000 1.398 281 D HN 0.525 nan 8.370 nan 0.000 0.513 282 D N 0.034 120.451 120.400 0.028 0.000 2.751 282 D HA -0.122 4.518 4.640 0.000 0.000 0.233 282 D C 0.220 176.426 176.300 -0.158 0.000 1.149 282 D CA 1.071 55.120 54.000 0.082 0.000 0.682 282 D CB -1.446 39.360 40.800 0.010 0.000 1.068 282 D HN 0.423 nan 8.370 nan 0.000 0.429 283 G N -0.485 108.067 108.800 -0.414 0.000 2.432 283 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 283 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 283 G C -0.212 174.431 174.900 -0.429 0.000 1.238 283 G CA 0.294 44.755 45.100 -1.065 0.000 0.838 283 G HN 0.485 nan 8.290 nan 0.000 0.547 284 A N 1.059 123.871 122.820 -0.013 0.000 2.488 284 A HA 0.733 5.053 4.320 0.000 0.000 0.298 284 A C -1.039 176.709 177.584 0.275 0.000 1.044 284 A CA -0.476 51.637 52.037 0.127 0.000 0.693 284 A CB 1.977 20.985 19.000 0.012 0.000 1.272 284 A HN 1.176 nan 8.150 nan 0.000 0.402 285 V N 1.483 121.543 119.914 0.243 0.000 2.841 285 V HA 0.526 4.646 4.120 0.000 0.000 0.310 285 V C -0.529 175.682 176.094 0.195 0.000 1.090 285 V CA -0.609 61.812 62.300 0.201 0.000 0.930 285 V CB 1.991 33.901 31.823 0.145 0.000 1.014 285 V HN 0.970 nan 8.190 nan 0.000 0.425 286 E N 3.134 123.426 120.200 0.153 0.000 2.187 286 E HA 0.701 5.051 4.350 0.000 0.000 0.268 286 E C -1.672 175.032 176.600 0.174 0.000 0.896 286 E CA -0.592 55.878 56.400 0.117 0.000 0.766 286 E CB 2.302 32.021 29.700 0.032 0.000 1.142 286 E HN 0.740 nan 8.360 nan 0.000 0.408 287 Y N -1.385 118.912 120.300 -0.006 0.000 2.597 287 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 287 Y C -1.419 174.478 175.900 -0.004 0.000 1.097 287 Y CA -1.392 56.702 58.100 -0.010 0.000 1.037 287 Y CB 0.676 39.127 38.460 -0.015 0.000 1.305 287 Y HN 0.191 nan 8.280 nan 0.000 0.463 288 V N 3.167 123.114 119.914 0.055 0.000 2.481 288 V HA 0.717 4.837 4.120 0.000 0.000 0.286 288 V C 0.750 176.889 176.094 0.075 0.000 1.042 288 V CA -0.208 62.079 62.300 -0.021 0.000 0.928 288 V CB 0.833 32.667 31.823 0.018 0.000 0.986 288 V HN 1.108 nan 8.190 nan 0.000 0.462 289 A N 0.000 122.815 122.820 -0.008 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.081 52.037 0.073 0.000 0.836 289 A CB 0.000 19.009 19.000 0.015 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486