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 1cn3_1_D DATA FIRST_RESID 34 DATA SEQUENCE MEVLDLVTGP DSVTEIEAFL NPRMGQPPTP ESLTEGGQYY GWSRGINLAT DATA SEQUENCE SDTEDSPGNN TLPTWSMAKL QLPMLNEDLT CDTLQMWEAV SVKTEVVGSG DATA SEQUENCE SLLDVHGFNK PTDTVNTKGI STPVEGSQYH VFAVGGEPLD LQGLVTDART DATA SEQUENCE KYKEEGVVTI KTITKKDMVN KDQVLNPISK AKLDKDGMYP VEIWHPDPAK DATA SEQUENCE NENTRYFGNY TGGTTTPPVL QFTNTLTTVL LDENGVGPLC KGEGLYLSCV DATA SEQUENCE DIMGWRVTRN YDVHHWRGLP RYFKITLRKR WVK 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.310 176.300 0.017 0.000 1.140 34 M CA 0.000 55.308 55.300 0.014 0.000 0.988 34 M CB 0.000 32.606 32.600 0.010 0.000 1.302 35 E N 1.614 121.827 120.200 0.021 0.000 2.229 35 E HA 0.546 4.896 4.350 -0.000 0.000 0.283 35 E C -1.040 175.582 176.600 0.037 0.000 1.030 35 E CA -0.407 56.007 56.400 0.024 0.000 0.836 35 E CB 1.281 30.993 29.700 0.020 0.000 1.068 35 E HN 0.482 nan 8.360 nan 0.000 0.401 36 V N 6.509 126.445 119.914 0.037 0.000 2.383 36 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 36 V C 0.653 176.784 176.094 0.062 0.000 1.036 36 V CA -0.205 62.126 62.300 0.050 0.000 0.889 36 V CB 0.929 32.776 31.823 0.040 0.000 0.985 36 V HN 0.642 nan 8.190 nan 0.000 0.459 37 L N 2.287 123.570 121.223 0.099 0.000 2.812 37 L HA 0.578 4.918 4.340 -0.000 0.000 0.172 37 L C 0.235 177.187 176.870 0.136 0.000 1.892 37 L CA -0.902 54.004 54.840 0.110 0.000 2.525 37 L CB 0.258 42.397 42.059 0.132 0.000 2.930 37 L HN 0.416 nan 8.230 nan 0.000 0.625 38 D N 0.185 120.698 120.400 0.188 0.000 2.377 38 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 38 D C -0.315 176.149 176.300 0.272 0.000 1.196 38 D CA -0.109 54.016 54.000 0.209 0.000 0.962 38 D CB 0.623 41.548 40.800 0.208 0.000 1.127 38 D HN 0.111 nan 8.370 nan 0.000 0.471 39 L N 0.791 122.116 121.223 0.169 0.000 2.397 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.271 39 L C 0.006 176.928 176.870 0.086 0.000 1.148 39 L CA -0.777 54.106 54.840 0.072 0.000 0.825 39 L CB 0.863 42.953 42.059 0.051 0.000 1.117 39 L HN 0.012 nan 8.230 nan 0.000 0.456 40 V N 1.929 121.744 119.914 -0.165 0.000 2.614 40 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 40 V C 0.674 176.742 176.094 -0.043 0.000 1.049 40 V CA -0.261 61.902 62.300 -0.228 0.000 1.038 40 V CB 1.259 32.656 31.823 -0.711 0.000 0.980 40 V HN 0.964 nan 8.190 nan 0.000 0.481 41 T N 1.269 115.865 114.554 0.070 0.000 2.938 41 T HA 0.921 5.271 4.350 -0.000 0.000 0.285 41 T C 0.102 174.822 174.700 0.034 0.000 1.028 41 T CA -0.051 62.077 62.100 0.047 0.000 1.005 41 T CB 1.819 70.730 68.868 0.072 0.000 1.157 41 T HN 1.819 nan 8.240 nan 0.000 0.550 42 G N 0.801 109.618 108.800 0.028 0.000 2.525 42 G HA2 0.162 4.122 3.960 -0.000 0.000 0.685 42 G HA3 0.162 4.122 3.960 -0.000 0.000 0.685 42 G C -3.039 171.870 174.900 0.015 0.000 1.290 42 G CA -0.721 44.394 45.100 0.024 0.000 0.915 42 G HN 0.843 nan 8.290 nan 0.000 0.548 43 P HA 0.251 nan 4.420 nan 0.000 0.261 43 P C -0.403 176.909 177.300 0.020 0.000 1.183 43 P CA 1.137 64.249 63.100 0.020 0.000 0.761 43 P CB 0.184 31.895 31.700 0.020 0.000 0.785 44 D N 1.271 121.696 120.400 0.041 0.000 2.723 44 D HA -0.134 4.506 4.640 -0.000 0.000 0.236 44 D C 0.834 177.180 176.300 0.076 0.000 1.138 44 D CA 1.485 55.531 54.000 0.076 0.000 0.676 44 D CB -1.918 38.930 40.800 0.080 0.000 1.069 44 D HN 0.548 nan 8.370 nan 0.000 0.430 45 S N -2.499 113.224 115.700 0.038 0.000 2.503 45 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 45 S C 0.791 175.452 174.600 0.101 0.000 0.999 45 S CA -0.154 58.024 58.200 -0.036 0.000 0.914 45 S CB 1.060 64.219 63.200 -0.067 0.000 0.782 45 S HN 0.146 nan 8.310 nan 0.000 0.520 46 V N 1.159 121.172 119.914 0.166 0.000 2.628 46 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 46 V C -0.192 176.020 176.094 0.197 0.000 1.045 46 V CA -0.344 62.079 62.300 0.205 0.000 0.905 46 V CB 1.692 33.582 31.823 0.111 0.000 0.997 46 V HN 0.391 nan 8.190 nan 0.000 0.436 47 T N 2.909 117.539 114.554 0.127 0.000 2.853 47 T HA 0.497 4.847 4.350 -0.000 0.000 0.311 47 T C -1.452 173.189 174.700 -0.098 0.000 1.307 47 T CA -0.459 61.620 62.100 -0.035 0.000 1.019 47 T CB 2.006 70.746 68.868 -0.214 0.000 1.264 47 T HN 0.782 nan 8.240 nan 0.000 0.497 48 E N 1.987 122.130 120.200 -0.094 0.000 2.212 48 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 48 E C -1.090 175.440 176.600 -0.117 0.000 0.902 48 E CA -0.893 55.458 56.400 -0.082 0.000 0.779 48 E CB 1.565 31.248 29.700 -0.028 0.000 1.172 48 E HN 0.347 nan 8.360 nan 0.000 0.409 49 I N 2.624 123.121 120.570 -0.122 0.000 2.533 49 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 49 I C -0.644 175.406 176.117 -0.111 0.000 1.056 49 I CA -0.402 60.813 61.300 -0.141 0.000 1.057 49 I CB 1.912 39.787 38.000 -0.208 0.000 1.240 49 I HN 0.614 nan 8.210 nan 0.000 0.423 50 E N 4.141 124.287 120.200 -0.089 0.000 2.244 50 E HA 0.861 5.210 4.350 -0.000 0.000 0.266 50 E C -1.098 175.439 176.600 -0.105 0.000 0.914 50 E CA -0.840 55.502 56.400 -0.097 0.000 0.794 50 E CB 2.970 32.708 29.700 0.064 0.000 1.210 50 E HN 0.681 nan 8.360 nan 0.000 0.414 51 A N 1.621 124.356 122.820 -0.142 0.000 2.599 51 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 51 A C -1.828 175.816 177.584 0.101 0.000 1.055 51 A CA -0.883 51.100 52.037 -0.091 0.000 0.683 51 A CB 0.670 19.534 19.000 -0.227 0.000 1.278 51 A HN 0.538 nan 8.150 nan 0.000 0.412 52 F N -0.079 119.933 119.950 0.102 0.000 2.520 52 F HA 0.877 5.404 4.527 -0.000 0.000 0.322 52 F C -1.367 174.525 175.800 0.153 0.000 1.103 52 F CA -1.461 56.653 58.000 0.191 0.000 0.926 52 F CB 1.202 40.320 39.000 0.197 0.000 1.154 52 F HN 0.273 nan 8.300 nan 0.000 0.453 53 L N 4.213 125.658 121.223 0.370 0.000 2.305 53 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 53 L C -0.267 176.783 176.870 0.301 0.000 1.013 53 L CA -0.485 54.490 54.840 0.226 0.000 0.819 53 L CB 1.139 43.344 42.059 0.243 0.000 1.227 53 L HN 0.636 nan 8.230 nan 0.000 0.417 54 N N 4.455 123.325 118.700 0.283 0.000 2.503 54 N HA 0.324 5.064 4.740 -0.000 0.000 0.267 54 N C -2.352 173.243 175.510 0.141 0.000 1.214 54 N CA -1.125 52.064 53.050 0.231 0.000 0.959 54 N CB 0.845 39.495 38.487 0.273 0.000 1.142 54 N HN 0.320 nan 8.380 nan 0.000 0.455 55 P HA 0.194 nan 4.420 nan 0.000 0.274 55 P C -0.612 176.732 177.300 0.073 0.000 1.237 55 P CA -0.215 62.900 63.100 0.026 0.000 0.793 55 P CB 0.831 32.491 31.700 -0.065 0.000 0.977 56 R N 2.517 123.065 120.500 0.080 0.000 2.651 56 R HA 0.297 4.637 4.340 -0.000 0.000 0.282 56 R C 0.742 177.093 176.300 0.085 0.000 1.565 56 R CA -0.543 55.634 56.100 0.128 0.000 1.661 56 R CB 0.421 30.805 30.300 0.141 0.000 1.189 56 R HN 0.461 nan 8.270 nan 0.000 0.621 57 M N -0.866 118.798 119.600 0.106 0.000 2.558 57 M HA 0.163 4.643 4.480 -0.000 0.000 0.255 57 M C 1.125 177.537 176.300 0.186 0.000 1.113 57 M CA 0.863 56.226 55.300 0.106 0.000 1.097 57 M CB 0.176 32.874 32.600 0.163 0.000 1.426 57 M HN 0.655 nan 8.290 nan 0.000 0.488 58 G N -0.502 108.427 108.800 0.216 0.000 3.876 58 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.203 58 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.203 58 G C 0.130 175.165 174.900 0.225 0.000 1.162 58 G CA -0.498 44.730 45.100 0.214 0.000 0.903 58 G HN 0.376 nan 8.290 nan 0.000 0.390 59 Q N 3.180 123.159 119.800 0.299 0.000 2.295 59 Q HA 0.586 4.926 4.340 -0.000 0.000 0.259 59 Q C -2.332 173.851 176.000 0.305 0.000 0.976 59 Q CA -1.812 54.170 55.803 0.299 0.000 0.923 59 Q CB 1.221 30.206 28.738 0.411 0.000 1.185 59 Q HN 0.300 nan 8.270 nan 0.000 0.410 60 P HA 0.106 nan 4.420 nan 0.000 0.273 60 P C -2.193 175.018 177.300 -0.148 0.000 1.250 60 P CA -1.177 61.967 63.100 0.074 0.000 0.793 60 P CB 0.209 31.930 31.700 0.035 0.000 1.011 61 P HA -0.087 nan 4.420 nan 0.000 0.218 61 P C 0.300 177.286 177.300 -0.523 0.000 1.149 61 P CA 1.649 64.091 63.100 -1.097 0.000 0.817 61 P CB -0.217 31.111 31.700 -0.621 0.000 0.785 62 T N -4.852 109.564 114.554 -0.231 0.000 2.924 62 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 62 T C -2.892 171.787 174.700 -0.036 0.000 1.045 62 T CA -2.621 59.416 62.100 -0.105 0.000 1.015 62 T CB 1.450 70.281 68.868 -0.062 0.000 1.103 62 T HN -0.221 nan 8.240 nan 0.000 0.496 63 P HA 0.212 nan 4.420 nan 0.000 0.269 63 P C 0.239 177.541 177.300 0.003 0.000 1.209 63 P CA -0.170 62.935 63.100 0.007 0.000 0.776 63 P CB 0.867 32.586 31.700 0.032 0.000 0.876 64 E N 0.046 120.247 120.200 0.001 0.000 2.299 64 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 64 E C 0.815 177.439 176.600 0.040 0.000 0.998 64 E CA 0.161 56.570 56.400 0.015 0.000 0.851 64 E CB -0.051 29.658 29.700 0.014 0.000 0.795 64 E HN 0.399 nan 8.360 nan 0.000 0.492 65 S N 1.027 116.748 115.700 0.035 0.000 2.626 65 S HA -0.064 4.406 4.470 -0.000 0.000 0.303 65 S C 0.926 175.549 174.600 0.040 0.000 1.256 65 S CA -0.203 58.018 58.200 0.034 0.000 1.069 65 S CB 0.290 63.510 63.200 0.033 0.000 0.807 65 S HN 0.232 nan 8.310 nan 0.000 0.500 66 L N 4.402 125.639 121.223 0.024 0.000 2.650 66 L HA 0.049 4.388 4.340 -0.000 0.000 0.235 66 L C 1.920 178.781 176.870 -0.016 0.000 1.149 66 L CA 0.870 55.712 54.840 0.003 0.000 0.887 66 L CB -0.706 41.349 42.059 -0.006 0.000 1.021 66 L HN 0.908 nan 8.230 nan 0.000 0.441 67 T N -6.510 108.050 114.554 0.009 0.000 2.975 67 T HA 0.117 4.467 4.350 -0.000 0.000 0.261 67 T C 1.095 175.824 174.700 0.048 0.000 0.984 67 T CA -0.264 61.843 62.100 0.013 0.000 0.911 67 T CB 0.299 69.172 68.868 0.008 0.000 1.127 67 T HN 0.169 nan 8.240 nan 0.000 0.514 68 E N 0.717 120.954 120.200 0.061 0.000 2.558 68 E HA 0.500 4.850 4.350 -0.000 0.000 0.205 68 E C 1.282 177.960 176.600 0.130 0.000 1.006 68 E CA 0.133 56.583 56.400 0.083 0.000 0.961 68 E CB 0.592 30.327 29.700 0.059 0.000 1.044 68 E HN 0.609 nan 8.360 nan 0.000 0.465 69 G N -0.032 108.879 108.800 0.185 0.000 2.617 69 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.197 69 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.197 69 G C 1.215 176.302 174.900 0.312 0.000 1.017 69 G CA -0.244 45.047 45.100 0.319 0.000 0.713 69 G HN 0.370 nan 8.290 nan 0.000 0.481 70 G N 1.317 110.220 108.800 0.171 0.000 2.485 70 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.221 70 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.221 70 G C 1.667 176.667 174.900 0.165 0.000 1.115 70 G CA 1.920 47.116 45.100 0.160 0.000 0.751 70 G HN 0.893 nan 8.290 nan 0.000 0.567 71 Q N -0.107 119.705 119.800 0.020 0.000 2.437 71 Q HA -0.108 4.232 4.340 -0.000 0.000 0.210 71 Q C 1.180 177.047 176.000 -0.222 0.000 0.972 71 Q CA 0.948 56.665 55.803 -0.142 0.000 0.903 71 Q CB -0.480 28.067 28.738 -0.318 0.000 0.967 71 Q HN 0.622 nan 8.270 nan 0.000 0.486 72 Y N -0.488 119.907 120.300 0.159 0.000 2.457 72 Y HA 0.194 4.744 4.550 -0.000 0.000 0.263 72 Y C 0.361 176.559 175.900 0.497 0.000 1.164 72 Y CA -0.917 57.323 58.100 0.233 0.000 1.274 72 Y CB -0.098 38.487 38.460 0.209 0.000 1.097 72 Y HN 0.111 nan 8.280 nan 0.000 0.523 73 Y N 0.894 121.428 120.300 0.390 0.000 2.544 73 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 73 Y C 1.319 177.419 175.900 0.332 0.000 1.136 73 Y CA 0.662 58.952 58.100 0.316 0.000 1.417 73 Y CB 0.324 38.908 38.460 0.207 0.000 1.229 73 Y HN 0.390 nan 8.280 nan 0.000 0.532 74 G N 3.315 112.045 108.800 -0.116 0.000 2.201 74 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.212 74 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.212 74 G C -0.808 173.893 174.900 -0.331 0.000 0.994 74 G CA -0.107 44.783 45.100 -0.351 0.000 0.644 74 G HN 0.676 nan 8.290 nan 0.000 0.508 75 W N 0.736 122.138 121.300 0.170 0.000 2.992 75 W HA 0.744 5.404 4.660 -0.000 0.000 0.342 75 W C 0.608 177.339 176.519 0.354 0.000 1.176 75 W CA -0.290 57.224 57.345 0.281 0.000 1.118 75 W CB 0.963 30.613 29.460 0.316 0.000 1.457 75 W HN 0.518 nan 8.180 nan 0.000 0.573 76 S N 1.076 117.204 115.700 0.714 0.000 2.707 76 S HA 0.658 5.128 4.470 -0.000 0.000 0.276 76 S C 0.190 175.117 174.600 0.544 0.000 1.179 76 S CA -0.817 57.722 58.200 0.566 0.000 0.992 76 S CB 1.051 64.662 63.200 0.686 0.000 1.030 76 S HN 0.344 nan 8.310 nan 0.000 0.554 77 R N 0.193 120.867 120.500 0.290 0.000 2.580 77 R HA 0.438 4.778 4.340 -0.000 0.000 0.267 77 R C 0.955 177.204 176.300 -0.086 0.000 1.125 77 R CA -0.183 55.973 56.100 0.094 0.000 1.188 77 R CB -0.547 29.727 30.300 -0.043 0.000 1.155 77 R HN 0.941 nan 8.270 nan 0.000 0.586 78 G N 1.016 109.626 108.800 -0.316 0.000 2.225 78 G HA2 0.057 4.017 3.960 -0.000 0.000 0.245 78 G HA3 0.057 4.017 3.960 -0.000 0.000 0.245 78 G C 0.313 175.085 174.900 -0.214 0.000 1.249 78 G CA -0.293 44.513 45.100 -0.490 0.000 0.919 78 G HN 0.414 nan 8.290 nan 0.000 0.486 79 I N 3.038 123.478 120.570 -0.216 0.000 2.587 79 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 79 I C 0.555 176.600 176.117 -0.120 0.000 1.134 79 I CA -0.230 61.001 61.300 -0.116 0.000 1.410 79 I CB 0.241 38.119 38.000 -0.202 0.000 1.392 79 I HN 0.587 nan 8.210 nan 0.000 0.545 80 N N 8.338 126.997 118.700 -0.069 0.000 2.430 80 N HA 0.430 5.170 4.740 -0.000 0.000 0.292 80 N C -1.037 174.425 175.510 -0.080 0.000 1.051 80 N CA -0.651 52.354 53.050 -0.076 0.000 0.917 80 N CB 1.919 40.376 38.487 -0.049 0.000 1.164 80 N HN 0.416 nan 8.380 nan 0.000 0.484 81 L N 0.869 122.032 121.223 -0.101 0.000 2.375 81 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 81 L C 1.087 177.904 176.870 -0.088 0.000 1.058 81 L CA -1.262 53.516 54.840 -0.103 0.000 0.803 81 L CB 1.054 43.038 42.059 -0.125 0.000 1.212 81 L HN 0.629 nan 8.230 nan 0.000 0.451 82 A N 0.544 123.314 122.820 -0.084 0.000 2.547 82 A HA 0.202 4.522 4.320 -0.000 0.000 0.233 82 A C 1.080 178.619 177.584 -0.075 0.000 1.067 82 A CA 0.429 52.419 52.037 -0.078 0.000 0.763 82 A CB 0.048 19.003 19.000 -0.076 0.000 1.007 82 A HN 0.908 nan 8.150 nan 0.000 0.506 83 T N -1.599 112.915 114.554 -0.068 0.000 3.044 83 T HA 0.371 4.721 4.350 -0.000 0.000 0.250 83 T C 0.588 175.254 174.700 -0.057 0.000 1.081 83 T CA 0.657 62.719 62.100 -0.064 0.000 1.040 83 T CB -0.534 68.299 68.868 -0.058 0.000 0.962 83 T HN 1.736 nan 8.240 nan 0.000 0.506 84 S N -0.021 115.645 115.700 -0.055 0.000 2.661 84 S HA 0.355 4.825 4.470 -0.000 0.000 0.268 84 S C -0.076 174.494 174.600 -0.050 0.000 1.162 84 S CA -0.247 57.924 58.200 -0.049 0.000 0.817 84 S CB 1.047 64.222 63.200 -0.042 0.000 1.141 84 S HN -0.008 nan 8.310 nan 0.000 0.477 85 D N 0.510 120.884 120.400 -0.043 0.000 2.309 85 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 85 D C 1.387 177.661 176.300 -0.044 0.000 0.968 85 D CA 1.960 55.935 54.000 -0.042 0.000 0.882 85 D CB 0.028 40.807 40.800 -0.034 0.000 0.918 85 D HN 0.718 nan 8.370 nan 0.000 0.503 86 T N -3.719 110.809 114.554 -0.044 0.000 3.145 86 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 86 T C 0.112 174.781 174.700 -0.052 0.000 1.003 86 T CA -0.569 61.504 62.100 -0.045 0.000 0.901 86 T CB 0.394 69.241 68.868 -0.036 0.000 1.112 86 T HN -0.145 nan 8.240 nan 0.000 0.535 87 E N 2.260 122.426 120.200 -0.057 0.000 2.593 87 E HA 0.353 4.703 4.350 -0.000 0.000 0.232 87 E C -1.539 175.016 176.600 -0.075 0.000 1.026 87 E CA -0.214 56.149 56.400 -0.061 0.000 0.772 87 E CB 1.275 30.944 29.700 -0.052 0.000 1.310 87 E HN 0.332 nan 8.360 nan 0.000 0.413 88 D N 0.777 121.119 120.400 -0.096 0.000 2.420 88 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 88 D C -1.037 175.172 176.300 -0.151 0.000 1.185 88 D CA -0.480 53.449 54.000 -0.118 0.000 0.904 88 D CB 0.700 41.419 40.800 -0.134 0.000 1.102 88 D HN -0.140 nan 8.370 nan 0.000 0.534 89 S N 5.256 120.888 115.700 -0.113 0.000 2.269 89 S HA 0.375 4.845 4.470 -0.000 0.000 0.194 89 S C -2.424 172.138 174.600 -0.064 0.000 1.547 89 S CA -1.042 57.097 58.200 -0.103 0.000 1.186 89 S CB 1.134 64.297 63.200 -0.061 0.000 1.069 89 S HN 0.425 nan 8.310 nan 0.000 0.473 90 P HA 0.172 nan 4.420 nan 0.000 0.271 90 P C 0.460 177.796 177.300 0.061 0.000 1.216 90 P CA -0.026 63.084 63.100 0.017 0.000 0.771 90 P CB 0.470 32.210 31.700 0.067 0.000 0.864 91 G N 2.495 111.331 108.800 0.060 0.000 2.483 91 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.248 91 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.248 91 G C 0.995 175.958 174.900 0.106 0.000 1.248 91 G CA -0.419 44.722 45.100 0.068 0.000 0.838 91 G HN 0.403 nan 8.290 nan 0.000 0.566 92 N N 1.093 119.853 118.700 0.100 0.000 2.166 92 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 92 N C 1.869 177.450 175.510 0.117 0.000 1.019 92 N CA 1.403 54.519 53.050 0.110 0.000 0.856 92 N CB -0.096 38.443 38.487 0.086 0.000 0.993 92 N HN 0.709 nan 8.380 nan 0.000 0.426 93 N N -0.166 118.600 118.700 0.110 0.000 2.449 93 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 93 N C 0.737 176.350 175.510 0.172 0.000 1.161 93 N CA 0.671 53.800 53.050 0.131 0.000 0.863 93 N CB -0.588 37.963 38.487 0.106 0.000 0.980 93 N HN 0.221 nan 8.380 nan 0.000 0.458 94 T N -3.219 111.443 114.554 0.180 0.000 3.054 94 T HA 0.302 4.652 4.350 -0.000 0.000 0.255 94 T C 0.236 175.139 174.700 0.338 0.000 1.035 94 T CA -0.430 61.825 62.100 0.259 0.000 0.941 94 T CB -0.173 68.806 68.868 0.186 0.000 1.026 94 T HN 0.067 nan 8.240 nan 0.000 0.533 95 L N 2.411 123.761 121.223 0.213 0.000 2.295 95 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 95 L C -2.709 174.159 176.870 -0.003 0.000 1.018 95 L CA -2.517 52.399 54.840 0.127 0.000 0.841 95 L CB 1.460 43.598 42.059 0.132 0.000 1.218 95 L HN -0.112 nan 8.230 nan 0.000 0.424 96 P HA 0.061 nan 4.420 nan 0.000 0.266 96 P C -0.380 176.842 177.300 -0.130 0.000 1.195 96 P CA 0.109 63.064 63.100 -0.242 0.000 0.768 96 P CB 0.781 32.145 31.700 -0.559 0.000 0.838 97 T N -1.041 113.495 114.554 -0.029 0.000 2.926 97 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 97 T C -0.864 173.888 174.700 0.087 0.000 1.054 97 T CA -0.946 61.201 62.100 0.079 0.000 1.015 97 T CB 0.553 69.521 68.868 0.167 0.000 1.167 97 T HN 0.163 nan 8.240 nan 0.000 0.526 98 W N 1.354 122.724 121.300 0.117 0.000 2.181 98 W HA 0.469 5.129 4.660 -0.000 0.000 0.335 98 W C 0.594 177.169 176.519 0.093 0.000 1.310 98 W CA 0.092 57.496 57.345 0.099 0.000 1.226 98 W CB 0.499 29.997 29.460 0.064 0.000 1.155 98 W HN 0.573 nan 8.180 nan 0.000 0.565 99 S N 3.557 119.472 115.700 0.358 0.000 2.578 99 S HA 0.727 5.197 4.470 -0.000 0.000 0.283 99 S C -0.336 174.417 174.600 0.256 0.000 1.195 99 S CA -0.771 57.582 58.200 0.255 0.000 1.050 99 S CB 0.961 64.292 63.200 0.217 0.000 1.012 99 S HN 0.379 nan 8.310 nan 0.000 0.511 100 M N 1.133 120.819 119.600 0.143 0.000 2.520 100 M HA 0.907 5.387 4.480 -0.000 0.000 0.280 100 M C -1.547 174.745 176.300 -0.013 0.000 1.232 100 M CA -0.819 54.522 55.300 0.069 0.000 0.892 100 M CB 1.280 33.909 32.600 0.048 0.000 1.728 100 M HN 0.540 nan 8.290 nan 0.000 0.475 101 A N 1.535 124.297 122.820 -0.097 0.000 2.549 101 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 101 A C -1.714 175.705 177.584 -0.275 0.000 1.061 101 A CA -0.819 51.112 52.037 -0.177 0.000 0.690 101 A CB 1.716 20.578 19.000 -0.230 0.000 1.287 101 A HN 0.994 nan 8.150 nan 0.000 0.402 102 K N 2.960 123.144 120.400 -0.361 0.000 2.394 102 K HA 0.650 4.970 4.320 -0.000 0.000 0.260 102 K C -1.494 174.848 176.600 -0.429 0.000 0.967 102 K CA -0.414 55.492 56.287 -0.635 0.000 0.855 102 K CB 0.647 32.682 32.500 -0.774 0.000 1.101 102 K HN 0.691 nan 8.250 nan 0.000 0.433 103 L N 3.300 124.282 121.223 -0.401 0.000 2.309 103 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 103 L C 0.002 176.713 176.870 -0.264 0.000 1.036 103 L CA -1.139 53.524 54.840 -0.295 0.000 0.806 103 L CB 1.553 43.446 42.059 -0.277 0.000 1.220 103 L HN 0.545 nan 8.230 nan 0.000 0.429 104 Q N 2.944 122.620 119.800 -0.207 0.000 2.288 104 Q HA 0.497 4.837 4.340 -0.000 0.000 0.258 104 Q C -0.729 175.168 176.000 -0.172 0.000 0.957 104 Q CA 0.121 55.829 55.803 -0.159 0.000 0.919 104 Q CB 1.210 29.879 28.738 -0.115 0.000 1.185 104 Q HN 0.409 nan 8.270 nan 0.000 0.408 105 L N 4.250 125.370 121.223 -0.171 0.000 2.365 105 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 105 L C -1.890 174.947 176.870 -0.054 0.000 1.033 105 L CA -2.387 52.285 54.840 -0.280 0.000 0.802 105 L CB 0.640 42.336 42.059 -0.605 0.000 1.267 105 L HN 0.476 nan 8.230 nan 0.000 0.457 106 P HA 0.002 nan 4.420 nan 0.000 0.264 106 P C -0.292 177.212 177.300 0.340 0.000 1.183 106 P CA 0.215 63.442 63.100 0.212 0.000 0.763 106 P CB 0.374 32.261 31.700 0.312 0.000 0.807 107 M N 3.001 122.702 119.600 0.169 0.000 2.240 107 M HA 0.043 4.523 4.480 -0.000 0.000 0.317 107 M C 0.919 177.260 176.300 0.068 0.000 1.087 107 M CA 0.866 56.233 55.300 0.112 0.000 1.176 107 M CB 0.231 32.864 32.600 0.054 0.000 1.439 107 M HN 0.386 nan 8.290 nan 0.000 0.452 108 L N 0.671 121.892 121.223 -0.005 0.000 2.713 108 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 108 L C 0.091 176.903 176.870 -0.097 0.000 1.040 108 L CA 0.080 54.853 54.840 -0.112 0.000 0.894 108 L CB 0.225 42.132 42.059 -0.255 0.000 1.361 108 L HN 0.594 nan 8.230 nan 0.000 0.490 109 N N 0.988 119.654 118.700 -0.057 0.000 2.444 109 N HA 0.133 4.873 4.740 -0.000 0.000 0.262 109 N C 0.221 175.725 175.510 -0.010 0.000 0.974 109 N CA -0.251 52.778 53.050 -0.035 0.000 0.933 109 N CB 2.278 40.748 38.487 -0.027 0.000 1.137 109 N HN 0.011 nan 8.380 nan 0.000 0.498 110 E N 0.904 121.102 120.200 -0.003 0.000 1.997 110 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 110 E C -0.099 176.506 176.600 0.008 0.000 1.011 110 E CA 1.392 57.795 56.400 0.005 0.000 0.847 110 E CB -0.227 29.480 29.700 0.011 0.000 0.787 110 E HN 0.540 nan 8.360 nan 0.000 0.472 111 D N 0.069 120.477 120.400 0.014 0.000 2.339 111 D HA 0.073 4.713 4.640 -0.000 0.000 0.256 111 D C 0.790 177.100 176.300 0.016 0.000 1.214 111 D CA 0.127 54.137 54.000 0.016 0.000 0.877 111 D CB 0.574 41.387 40.800 0.021 0.000 1.111 111 D HN -0.008 nan 8.370 nan 0.000 0.478 112 L N 2.333 123.563 121.223 0.012 0.000 2.416 112 L HA -0.001 4.339 4.340 -0.000 0.000 0.216 112 L C 1.926 178.803 176.870 0.013 0.000 1.098 112 L CA 0.660 55.507 54.840 0.011 0.000 0.840 112 L CB 0.067 42.131 42.059 0.008 0.000 0.981 112 L HN 0.462 nan 8.230 nan 0.000 0.462 113 T N -3.845 110.716 114.554 0.012 0.000 3.272 113 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 113 T C 0.457 175.165 174.700 0.012 0.000 1.082 113 T CA -0.376 61.730 62.100 0.010 0.000 0.968 113 T CB -0.907 67.965 68.868 0.007 0.000 1.015 113 T HN 0.153 nan 8.240 nan 0.000 0.563 114 C N 2.135 121.447 119.300 0.019 0.000 2.435 114 C HA 0.283 4.743 4.460 -0.000 0.000 0.375 114 C C 1.991 176.996 174.990 0.025 0.000 1.281 114 C CA -0.432 58.600 59.018 0.023 0.000 1.963 114 C CB -0.233 27.529 27.740 0.037 0.000 2.490 114 C HN 0.775 nan 8.230 nan 0.000 0.557 115 D N 2.200 122.607 120.400 0.013 0.000 2.170 115 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 115 D C 0.418 176.732 176.300 0.023 0.000 1.004 115 D CA 1.681 55.686 54.000 0.008 0.000 0.860 115 D CB 0.327 41.121 40.800 -0.010 0.000 0.931 115 D HN 0.688 nan 8.370 nan 0.000 0.448 116 T N 0.189 114.766 114.554 0.038 0.000 2.815 116 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 116 T C -0.379 174.442 174.700 0.202 0.000 1.000 116 T CA -0.685 61.473 62.100 0.097 0.000 0.958 116 T CB 1.443 70.319 68.868 0.013 0.000 0.944 116 T HN -0.009 nan 8.240 nan 0.000 0.442 117 L N 2.110 123.448 121.223 0.191 0.000 2.299 117 L HA 0.629 4.968 4.340 -0.000 0.000 0.268 117 L C 0.250 177.168 176.870 0.079 0.000 1.012 117 L CA -1.218 53.702 54.840 0.133 0.000 0.816 117 L CB 1.093 43.178 42.059 0.043 0.000 1.355 117 L HN 0.422 nan 8.230 nan 0.000 0.457 118 Q N 0.580 120.298 119.800 -0.137 0.000 2.306 118 Q HA 0.702 5.042 4.340 -0.000 0.000 0.265 118 Q C -1.263 174.560 176.000 -0.295 0.000 1.022 118 Q CA -0.509 55.074 55.803 -0.367 0.000 0.853 118 Q CB 2.930 31.279 28.738 -0.647 0.000 1.327 118 Q HN 0.460 nan 8.270 nan 0.000 0.449 119 M N 0.722 120.143 119.600 -0.299 0.000 2.572 119 M HA 0.406 4.886 4.480 -0.000 0.000 0.299 119 M C -1.736 174.432 176.300 -0.220 0.000 1.205 119 M CA -0.549 54.633 55.300 -0.196 0.000 0.876 119 M CB 2.215 34.781 32.600 -0.057 0.000 1.728 119 M HN 0.600 nan 8.290 nan 0.000 0.458 120 W N 1.924 123.185 121.300 -0.064 0.000 2.272 120 W HA 0.303 4.963 4.660 -0.000 0.000 0.318 120 W C 0.142 176.641 176.519 -0.034 0.000 1.255 120 W CA 0.033 57.344 57.345 -0.057 0.000 1.200 120 W CB 0.517 29.949 29.460 -0.047 0.000 1.170 120 W HN 0.434 nan 8.180 nan 0.000 0.549 121 E N 2.535 122.910 120.200 0.291 0.000 2.199 121 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 121 E C -1.012 175.683 176.600 0.159 0.000 0.882 121 E CA -0.842 55.657 56.400 0.166 0.000 0.759 121 E CB 1.296 31.055 29.700 0.099 0.000 1.148 121 E HN 0.479 nan 8.360 nan 0.000 0.412 122 A N 4.045 126.934 122.820 0.116 0.000 2.354 122 A HA 0.300 4.620 4.320 -0.000 0.000 0.281 122 A C 0.574 178.214 177.584 0.093 0.000 1.174 122 A CA -0.429 51.663 52.037 0.092 0.000 0.828 122 A CB 0.922 19.973 19.000 0.084 0.000 1.099 122 A HN 0.545 nan 8.150 nan 0.000 0.516 123 V N 2.222 122.188 119.914 0.086 0.000 2.672 123 V HA 0.111 4.231 4.120 -0.000 0.000 0.242 123 V C 1.066 177.209 176.094 0.081 0.000 1.059 123 V CA 1.769 64.117 62.300 0.079 0.000 1.081 123 V CB -0.298 31.568 31.823 0.072 0.000 0.752 123 V HN 1.105 nan 8.190 nan 0.000 0.472 124 S N -1.621 114.126 115.700 0.079 0.000 2.587 124 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 124 S C -1.439 173.207 174.600 0.078 0.000 1.154 124 S CA -0.471 57.776 58.200 0.079 0.000 0.824 124 S CB 2.205 65.438 63.200 0.055 0.000 1.118 124 S HN 0.229 nan 8.310 nan 0.000 0.462 125 V N 0.693 120.651 119.914 0.075 0.000 2.808 125 V HA 0.654 4.774 4.120 -0.000 0.000 0.308 125 V C -1.643 174.441 176.094 -0.017 0.000 1.099 125 V CA -0.601 61.735 62.300 0.059 0.000 0.920 125 V CB 1.979 33.897 31.823 0.160 0.000 1.014 125 V HN 0.983 nan 8.190 nan 0.000 0.425 126 K N 3.425 123.805 120.400 -0.033 0.000 2.265 126 K HA 0.612 4.932 4.320 -0.000 0.000 0.267 126 K C -0.733 175.785 176.600 -0.137 0.000 0.994 126 K CA -0.289 55.967 56.287 -0.051 0.000 0.860 126 K CB 1.789 34.315 32.500 0.044 0.000 1.099 126 K HN 0.777 nan 8.250 nan 0.000 0.448 127 T N 1.855 116.233 114.554 -0.294 0.000 2.906 127 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 127 T C -1.698 172.796 174.700 -0.342 0.000 1.061 127 T CA -0.598 61.195 62.100 -0.511 0.000 1.000 127 T CB 1.479 69.661 68.868 -1.144 0.000 1.103 127 T HN 0.694 nan 8.240 nan 0.000 0.486 128 E N 2.174 122.224 120.200 -0.249 0.000 2.352 128 E HA 0.542 4.892 4.350 -0.000 0.000 0.280 128 E C -1.770 174.744 176.600 -0.145 0.000 0.930 128 E CA -0.739 55.573 56.400 -0.146 0.000 0.765 128 E CB 1.998 31.678 29.700 -0.034 0.000 1.219 128 E HN 0.451 nan 8.360 nan 0.000 0.434 129 V N 3.927 123.754 119.914 -0.146 0.000 2.364 129 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 129 V C -0.151 175.836 176.094 -0.178 0.000 1.036 129 V CA -0.562 61.660 62.300 -0.130 0.000 0.880 129 V CB 1.248 33.001 31.823 -0.116 0.000 0.991 129 V HN 0.468 nan 8.190 nan 0.000 0.460 130 V N 4.212 124.020 119.914 -0.176 0.000 2.481 130 V HA 0.786 4.906 4.120 -0.000 0.000 0.286 130 V C 1.075 177.007 176.094 -0.269 0.000 1.042 130 V CA 0.713 62.858 62.300 -0.258 0.000 0.928 130 V CB 1.030 32.730 31.823 -0.204 0.000 0.986 130 V HN 1.136 nan 8.190 nan 0.000 0.462 131 G N 3.293 111.881 108.800 -0.353 0.000 2.168 131 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.197 131 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.197 131 G C 1.016 175.764 174.900 -0.253 0.000 0.997 131 G CA 0.637 45.572 45.100 -0.275 0.000 0.658 131 G HN 1.056 nan 8.290 nan 0.000 0.513 132 S N -0.119 115.388 115.700 -0.321 0.000 2.419 132 S HA 0.083 4.553 4.470 -0.000 0.000 0.233 132 S C 2.482 177.008 174.600 -0.124 0.000 1.016 132 S CA 1.746 59.832 58.200 -0.190 0.000 0.974 132 S CB -0.642 62.474 63.200 -0.139 0.000 0.786 132 S HN 1.569 nan 8.310 nan 0.000 0.492 133 G N 1.932 110.635 108.800 -0.161 0.000 2.448 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 133 G C 1.659 176.534 174.900 -0.042 0.000 1.127 133 G CA 1.112 46.174 45.100 -0.063 0.000 0.766 133 G HN 0.813 nan 8.290 nan 0.000 0.552 134 S N 0.350 116.010 115.700 -0.067 0.000 2.474 134 S HA 0.080 4.550 4.470 -0.000 0.000 0.235 134 S C 2.119 176.718 174.600 -0.003 0.000 0.997 134 S CA 0.447 58.630 58.200 -0.029 0.000 0.949 134 S CB -0.263 62.910 63.200 -0.045 0.000 0.766 134 S HN 0.301 nan 8.310 nan 0.000 0.517 135 L N 0.402 121.617 121.223 -0.014 0.000 2.465 135 L HA 0.147 4.487 4.340 -0.000 0.000 0.224 135 L C 1.774 178.656 176.870 0.021 0.000 1.145 135 L CA 0.594 55.441 54.840 0.013 0.000 0.834 135 L CB -0.534 41.526 42.059 0.002 0.000 0.944 135 L HN 0.372 nan 8.230 nan 0.000 0.451 136 L N -0.538 120.696 121.223 0.018 0.000 2.599 136 L HA -0.019 4.321 4.340 -0.000 0.000 0.230 136 L C 0.721 177.606 176.870 0.024 0.000 1.141 136 L CA -0.036 54.820 54.840 0.027 0.000 0.877 136 L CB -0.338 41.743 42.059 0.037 0.000 1.009 136 L HN 0.141 nan 8.230 nan 0.000 0.447 137 D N 1.137 121.530 120.400 -0.011 0.000 2.344 137 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 137 D C 0.531 176.717 176.300 -0.190 0.000 1.255 137 D CA 0.002 53.919 54.000 -0.138 0.000 0.894 137 D CB 1.200 41.879 40.800 -0.202 0.000 1.067 137 D HN 0.017 nan 8.370 nan 0.000 0.492 138 V N 2.147 121.983 119.914 -0.130 0.000 2.915 138 V HA 0.338 4.458 4.120 -0.000 0.000 0.364 138 V C 0.242 176.314 176.094 -0.037 0.000 1.354 138 V CA -0.164 62.095 62.300 -0.068 0.000 1.213 138 V CB -0.737 31.089 31.823 0.005 0.000 1.268 138 V HN 0.587 nan 8.190 nan 0.000 0.557 139 H N -1.510 117.581 119.070 0.036 0.000 2.893 139 H HA 0.681 5.237 4.556 -0.000 0.000 0.270 139 H C 1.090 176.448 175.328 0.050 0.000 1.095 139 H CA 0.188 56.258 56.048 0.036 0.000 1.186 139 H CB 0.088 29.867 29.762 0.028 0.000 1.562 139 H HN 0.419 nan 8.280 nan 0.000 0.536 140 G N 0.175 108.909 108.800 -0.109 0.000 2.468 140 G HA2 0.066 4.026 3.960 -0.000 0.000 0.264 140 G HA3 0.066 4.026 3.960 -0.000 0.000 0.264 140 G C -0.500 174.485 174.900 0.141 0.000 1.460 140 G CA -0.484 44.629 45.100 0.022 0.000 1.060 140 G HN 0.318 nan 8.290 nan 0.000 0.543 141 F N 0.987 120.893 119.950 -0.074 0.000 2.772 141 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 141 F C 0.705 176.461 175.800 -0.073 0.000 1.136 141 F CA -1.260 56.703 58.000 -0.063 0.000 1.322 141 F CB -0.417 38.544 39.000 -0.065 0.000 0.967 141 F HN 0.082 nan 8.300 nan 0.000 0.513 142 N N 1.110 119.754 118.700 -0.092 0.000 2.327 142 N HA 0.030 4.770 4.740 -0.000 0.000 0.257 142 N C -0.096 175.295 175.510 -0.198 0.000 1.281 142 N CA -0.352 52.617 53.050 -0.134 0.000 0.942 142 N CB 0.317 38.753 38.487 -0.086 0.000 1.199 142 N HN 0.127 nan 8.380 nan 0.000 0.532 143 K N 1.655 121.955 120.400 -0.166 0.000 2.504 143 K HA 0.003 4.322 4.320 -0.000 0.000 0.278 143 K C -2.171 174.352 176.600 -0.128 0.000 1.025 143 K CA -0.690 55.502 56.287 -0.159 0.000 1.093 143 K CB 0.151 32.580 32.500 -0.119 0.000 0.873 143 K HN 0.319 nan 8.250 nan 0.000 0.483 144 P HA 0.040 nan 4.420 nan 0.000 0.279 144 P C 0.225 177.490 177.300 -0.058 0.000 1.252 144 P CA -0.391 62.656 63.100 -0.089 0.000 0.811 144 P CB 1.179 32.822 31.700 -0.095 0.000 1.035 145 T N -3.262 111.271 114.554 -0.035 0.000 2.951 145 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 145 T C 0.575 175.262 174.700 -0.022 0.000 1.073 145 T CA 0.925 63.012 62.100 -0.022 0.000 1.134 145 T CB -0.657 68.205 68.868 -0.010 0.000 0.884 145 T HN 0.360 nan 8.240 nan 0.000 0.479 146 D N 2.289 122.674 120.400 -0.025 0.000 2.485 146 D HA 0.225 4.865 4.640 -0.000 0.000 0.229 146 D C 1.351 177.631 176.300 -0.033 0.000 1.101 146 D CA -0.171 53.815 54.000 -0.022 0.000 0.906 146 D CB 1.170 41.960 40.800 -0.016 0.000 1.019 146 D HN 0.290 nan 8.370 nan 0.000 0.516 147 T N -0.433 114.099 114.554 -0.035 0.000 3.023 147 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 147 T C 1.929 176.606 174.700 -0.038 0.000 1.093 147 T CA 0.584 62.656 62.100 -0.045 0.000 1.129 147 T CB -0.167 68.674 68.868 -0.044 0.000 0.899 147 T HN 0.143 nan 8.240 nan 0.000 0.491 148 V N 2.940 122.838 119.914 -0.027 0.000 2.343 148 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 148 V C 2.069 178.150 176.094 -0.022 0.000 1.051 148 V CA 1.772 64.059 62.300 -0.022 0.000 1.036 148 V CB -0.511 31.303 31.823 -0.015 0.000 0.654 148 V HN 0.628 nan 8.190 nan 0.000 0.451 149 N N -1.565 117.122 118.700 -0.022 0.000 2.184 149 N HA 0.051 4.791 4.740 -0.000 0.000 0.206 149 N C 0.165 175.661 175.510 -0.024 0.000 1.151 149 N CA 0.636 53.675 53.050 -0.018 0.000 0.878 149 N CB 0.917 39.397 38.487 -0.011 0.000 1.014 149 N HN 0.455 nan 8.380 nan 0.000 0.512 150 T N 1.257 115.789 114.554 -0.037 0.000 3.782 150 T HA -0.129 4.221 4.350 -0.000 0.000 0.383 150 T C -0.007 174.672 174.700 -0.035 0.000 0.762 150 T CA 1.042 63.110 62.100 -0.052 0.000 2.005 150 T CB -0.815 68.018 68.868 -0.057 0.000 1.765 150 T HN 0.250 nan 8.240 nan 0.000 0.774 151 K N -0.774 119.609 120.400 -0.028 0.000 2.054 151 K HA 0.846 5.166 4.320 -0.000 0.000 0.248 151 K C 1.187 177.779 176.600 -0.013 0.000 1.019 151 K CA -0.103 56.177 56.287 -0.012 0.000 0.855 151 K CB 0.797 33.294 32.500 -0.005 0.000 1.473 151 K HN 0.594 nan 8.250 nan 0.000 0.483 152 G N 0.773 109.572 108.800 -0.001 0.000 2.552 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 152 G C -0.210 174.695 174.900 0.008 0.000 1.174 152 G CA 0.189 45.291 45.100 0.002 0.000 0.955 152 G HN 0.738 nan 8.290 nan 0.000 0.546 153 I N -2.190 118.382 120.570 0.004 0.000 3.108 153 I HA 0.796 4.966 4.170 -0.000 0.000 0.312 153 I C 0.331 176.444 176.117 -0.007 0.000 1.095 153 I CA -0.442 60.864 61.300 0.012 0.000 1.000 153 I CB 2.148 40.160 38.000 0.019 0.000 1.229 153 I HN 0.750 nan 8.210 nan 0.000 0.454 154 S N 1.662 117.358 115.700 -0.006 0.000 2.455 154 S HA 0.207 4.677 4.470 -0.000 0.000 0.278 154 S C 0.157 174.742 174.600 -0.026 0.000 1.216 154 S CA -0.283 57.899 58.200 -0.031 0.000 1.055 154 S CB -0.361 62.821 63.200 -0.031 0.000 0.939 154 S HN 0.658 nan 8.310 nan 0.000 0.494 155 T N 8.821 123.356 114.554 -0.031 0.000 2.866 155 T HA 0.144 4.494 4.350 -0.000 0.000 0.293 155 T C -2.026 172.681 174.700 0.011 0.000 1.005 155 T CA -0.428 61.665 62.100 -0.011 0.000 1.162 155 T CB 0.189 69.045 68.868 -0.020 0.000 0.968 155 T HN 0.594 nan 8.240 nan 0.000 0.530 156 P HA 0.208 nan 4.420 nan 0.000 0.276 156 P C -0.176 177.175 177.300 0.085 0.000 1.261 156 P CA -0.600 62.531 63.100 0.052 0.000 0.800 156 P CB 0.511 32.236 31.700 0.042 0.000 1.066 157 V N 1.381 121.369 119.914 0.123 0.000 2.617 157 V HA -0.027 4.093 4.120 -0.000 0.000 0.304 157 V C 0.875 177.028 176.094 0.099 0.000 1.040 157 V CA 1.200 63.589 62.300 0.149 0.000 1.149 157 V CB -0.991 30.919 31.823 0.145 0.000 0.914 157 V HN 0.578 nan 8.190 nan 0.000 0.487 158 E N 2.087 122.359 120.200 0.120 0.000 2.454 158 E HA 0.715 5.065 4.350 -0.000 0.000 0.279 158 E C 0.077 176.745 176.600 0.114 0.000 1.029 158 E CA -0.228 56.233 56.400 0.102 0.000 0.831 158 E CB 2.370 32.147 29.700 0.128 0.000 1.405 158 E HN 0.955 nan 8.360 nan 0.000 0.463 159 G N 0.379 109.227 108.800 0.080 0.000 2.378 159 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.198 159 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.198 159 G C -0.779 174.002 174.900 -0.198 0.000 1.223 159 G CA -0.502 44.623 45.100 0.042 0.000 1.088 159 G HN 0.406 nan 8.290 nan 0.000 0.530 160 S N 0.871 116.290 115.700 -0.468 0.000 2.549 160 S HA 0.526 4.996 4.470 -0.000 0.000 0.279 160 S C 0.192 174.640 174.600 -0.253 0.000 1.321 160 S CA 0.264 58.299 58.200 -0.275 0.000 1.054 160 S CB 1.027 64.208 63.200 -0.031 0.000 0.899 160 S HN 0.599 nan 8.310 nan 0.000 0.497 161 Q N 1.394 121.073 119.800 -0.202 0.000 2.394 161 Q HA 0.602 4.942 4.340 -0.000 0.000 0.273 161 Q C -1.534 174.412 176.000 -0.090 0.000 1.089 161 Q CA -0.669 55.038 55.803 -0.161 0.000 0.812 161 Q CB 2.514 31.207 28.738 -0.075 0.000 1.353 161 Q HN 0.764 nan 8.270 nan 0.000 0.438 162 Y N 1.341 121.381 120.300 -0.433 0.000 2.362 162 Y HA 0.331 4.881 4.550 -0.000 0.000 0.326 162 Y C -1.591 173.993 175.900 -0.526 0.000 1.083 162 Y CA -0.684 57.248 58.100 -0.279 0.000 1.073 162 Y CB 1.359 39.718 38.460 -0.167 0.000 1.211 162 Y HN 0.669 nan 8.280 nan 0.000 0.433 163 H N 5.827 124.751 119.070 -0.243 0.000 2.727 163 H HA 0.625 5.181 4.556 -0.000 0.000 0.330 163 H C -1.328 173.864 175.328 -0.225 0.000 0.986 163 H CA -0.642 55.296 56.048 -0.184 0.000 1.251 163 H CB 1.907 31.648 29.762 -0.035 0.000 1.493 163 H HN 0.438 nan 8.280 nan 0.000 0.515 164 V N 4.726 124.577 119.914 -0.106 0.000 2.841 164 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 164 V C -0.663 175.639 176.094 0.348 0.000 1.090 164 V CA -1.033 61.285 62.300 0.030 0.000 0.930 164 V CB 2.099 33.831 31.823 -0.151 0.000 1.014 164 V HN 0.654 nan 8.190 nan 0.000 0.425 165 F N 1.494 121.635 119.950 0.318 0.000 2.631 165 F HA 1.025 5.552 4.527 -0.000 0.000 0.308 165 F C -0.497 175.606 175.800 0.505 0.000 1.097 165 F CA -0.991 57.256 58.000 0.412 0.000 0.952 165 F CB 1.779 40.937 39.000 0.262 0.000 1.307 165 F HN 0.758 nan 8.300 nan 0.000 0.450 166 A N 1.738 124.878 122.820 0.533 0.000 2.549 166 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 166 A C -2.121 175.710 177.584 0.410 0.000 1.061 166 A CA -0.887 51.347 52.037 0.328 0.000 0.690 166 A CB 1.894 21.007 19.000 0.189 0.000 1.287 166 A HN 1.031 nan 8.150 nan 0.000 0.402 167 V N 0.930 121.039 119.914 0.325 0.000 2.577 167 V HA 0.840 4.960 4.120 -0.000 0.000 0.303 167 V C 0.430 176.615 176.094 0.151 0.000 1.042 167 V CA 0.324 62.772 62.300 0.247 0.000 0.872 167 V CB 1.654 33.667 31.823 0.317 0.000 0.998 167 V HN 1.616 nan 8.190 nan 0.000 0.423 168 G N 2.159 111.027 108.800 0.114 0.000 2.684 168 G HA2 0.549 4.509 3.960 -0.000 0.000 0.290 168 G HA3 0.549 4.509 3.960 -0.000 0.000 0.290 168 G C 0.369 175.336 174.900 0.111 0.000 1.425 168 G CA 0.081 45.226 45.100 0.075 0.000 0.822 168 G HN 0.892 nan 8.290 nan 0.000 0.482 169 G N -1.056 107.789 108.800 0.074 0.000 3.141 169 G HA2 0.462 4.422 3.960 -0.000 0.000 0.218 169 G HA3 0.462 4.422 3.960 -0.000 0.000 0.218 169 G C 0.355 175.320 174.900 0.109 0.000 1.170 169 G CA 0.689 45.858 45.100 0.114 0.000 0.769 169 G HN 0.860 nan 8.290 nan 0.000 0.546 170 E N -0.722 119.424 120.200 -0.091 0.000 2.447 170 E HA 0.366 4.716 4.350 -0.000 0.000 0.279 170 E C -3.264 172.710 176.600 -1.043 0.000 1.053 170 E CA -2.345 53.757 56.400 -0.496 0.000 0.840 170 E CB 0.746 30.277 29.700 -0.282 0.000 1.409 170 E HN -0.166 nan 8.360 nan 0.000 0.461 171 P HA 0.012 nan 4.420 nan 0.000 0.267 171 P C -0.373 176.591 177.300 -0.560 0.000 1.200 171 P CA -0.425 62.073 63.100 -1.004 0.000 0.772 171 P CB 0.257 31.528 31.700 -0.714 0.000 0.855 172 L N 3.228 124.168 121.223 -0.472 0.000 2.455 172 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 172 L C -0.087 176.505 176.870 -0.462 0.000 1.174 172 L CA 0.543 55.133 54.840 -0.417 0.000 0.869 172 L CB -0.500 41.260 42.059 -0.498 0.000 1.130 172 L HN 0.241 nan 8.230 nan 0.000 0.474 173 D N 6.088 126.281 120.400 -0.344 0.000 2.308 173 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 173 D C -0.378 175.733 176.300 -0.314 0.000 1.127 173 D CA 0.248 54.069 54.000 -0.298 0.000 0.876 173 D CB 1.049 41.740 40.800 -0.180 0.000 1.176 173 D HN 0.450 nan 8.370 nan 0.000 0.446 174 L N 1.885 122.920 121.223 -0.313 0.000 2.334 174 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 174 L C 0.030 176.953 176.870 0.087 0.000 1.014 174 L CA -0.937 53.797 54.840 -0.176 0.000 0.815 174 L CB 1.571 43.436 42.059 -0.323 0.000 1.268 174 L HN 0.153 nan 8.230 nan 0.000 0.428 175 Q N 1.549 121.473 119.800 0.206 0.000 2.333 175 Q HA 0.556 4.896 4.340 -0.000 0.000 0.268 175 Q C -0.361 175.824 176.000 0.309 0.000 1.007 175 Q CA -0.360 55.593 55.803 0.249 0.000 0.810 175 Q CB 2.038 30.872 28.738 0.161 0.000 1.264 175 Q HN 0.694 nan 8.270 nan 0.000 0.452 176 G N 3.108 112.023 108.800 0.192 0.000 2.467 176 G HA2 0.555 4.515 3.960 -0.000 0.000 0.257 176 G HA3 0.555 4.515 3.960 -0.000 0.000 0.257 176 G C -1.300 173.554 174.900 -0.077 0.000 1.227 176 G CA -0.433 44.468 45.100 -0.331 0.000 0.835 176 G HN 0.764 nan 8.290 nan 0.000 0.556 177 L N 1.869 123.069 121.223 -0.039 0.000 2.705 177 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 177 L C -0.663 176.256 176.870 0.081 0.000 0.921 177 L CA -0.875 54.003 54.840 0.062 0.000 0.948 177 L CB 1.767 43.881 42.059 0.091 0.000 1.427 177 L HN 0.660 nan 8.230 nan 0.000 0.432 178 V N 0.222 120.137 119.914 0.002 0.000 3.113 178 V HA 0.580 4.700 4.120 -0.000 0.000 0.316 178 V C 0.748 176.850 176.094 0.013 0.000 1.125 178 V CA -0.008 62.304 62.300 0.019 0.000 1.026 178 V CB 1.404 33.246 31.823 0.033 0.000 1.080 178 V HN 0.726 nan 8.190 nan 0.000 0.444 179 T N 0.518 115.086 114.554 0.024 0.000 2.812 179 T HA -0.004 4.346 4.350 -0.000 0.000 0.264 179 T C 0.271 174.970 174.700 -0.002 0.000 1.042 179 T CA 2.219 64.323 62.100 0.006 0.000 1.140 179 T CB -0.260 68.619 68.868 0.017 0.000 0.870 179 T HN 0.910 nan 8.240 nan 0.000 0.445 180 D N -0.714 119.688 120.400 0.002 0.000 2.602 180 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 180 D C 0.286 176.578 176.300 -0.013 0.000 1.325 180 D CA -0.406 53.584 54.000 -0.017 0.000 0.952 180 D CB 1.399 42.175 40.800 -0.040 0.000 1.317 180 D HN 0.055 nan 8.370 nan 0.000 0.577 181 A N 3.854 126.668 122.820 -0.010 0.000 2.216 181 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 181 A C 1.689 179.263 177.584 -0.016 0.000 1.160 181 A CA 0.834 52.869 52.037 -0.003 0.000 0.725 181 A CB -0.083 18.914 19.000 -0.005 0.000 0.784 181 A HN 0.556 nan 8.150 nan 0.000 0.472 182 R N -0.731 119.746 120.500 -0.039 0.000 2.312 182 R HA 0.070 4.410 4.340 -0.000 0.000 0.205 182 R C -0.079 176.160 176.300 -0.101 0.000 0.904 182 R CA 0.145 56.212 56.100 -0.054 0.000 1.052 182 R CB -0.021 30.249 30.300 -0.050 0.000 1.014 182 R HN 0.294 nan 8.270 nan 0.000 0.503 183 T N 2.164 116.624 114.554 -0.157 0.000 2.934 183 T HA 0.007 4.357 4.350 -0.000 0.000 0.306 183 T C 0.249 174.734 174.700 -0.358 0.000 1.042 183 T CA 0.596 62.495 62.100 -0.336 0.000 1.145 183 T CB 0.604 69.108 68.868 -0.607 0.000 0.982 183 T HN 0.056 nan 8.240 nan 0.000 0.544 184 K N 3.645 123.852 120.400 -0.321 0.000 2.319 184 K HA 0.203 4.523 4.320 -0.000 0.000 0.237 184 K C -0.738 175.754 176.600 -0.181 0.000 1.113 184 K CA -0.339 55.839 56.287 -0.182 0.000 1.072 184 K CB 0.181 32.618 32.500 -0.104 0.000 1.734 184 K HN 0.512 nan 8.250 nan 0.000 0.429 185 Y N 1.587 121.883 120.300 -0.007 0.000 2.480 185 Y HA -0.007 4.543 4.550 -0.000 0.000 0.338 185 Y C 1.084 176.987 175.900 0.005 0.000 1.220 185 Y CA -0.217 57.884 58.100 0.001 0.000 1.430 185 Y CB 0.423 38.882 38.460 -0.002 0.000 1.311 185 Y HN 0.125 nan 8.280 nan 0.000 0.575 186 K N 2.426 122.931 120.400 0.174 0.000 2.469 186 K HA -0.065 4.255 4.320 -0.000 0.000 0.274 186 K C 0.736 177.392 176.600 0.093 0.000 0.983 186 K CA 0.229 56.575 56.287 0.100 0.000 0.974 186 K CB 0.432 32.981 32.500 0.081 0.000 0.913 186 K HN 0.802 nan 8.250 nan 0.000 0.493 187 E N 1.333 121.569 120.200 0.061 0.000 2.216 187 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 187 E C -0.236 176.383 176.600 0.031 0.000 0.988 187 E CA 0.803 57.231 56.400 0.047 0.000 0.834 187 E CB 0.354 30.075 29.700 0.035 0.000 0.772 187 E HN 0.493 nan 8.360 nan 0.000 0.479 188 E N -0.786 119.432 120.200 0.029 0.000 2.207 188 E HA 0.384 4.734 4.350 -0.000 0.000 0.270 188 E C 0.205 176.817 176.600 0.019 0.000 0.927 188 E CA -0.104 56.307 56.400 0.017 0.000 0.799 188 E CB 1.860 31.569 29.700 0.016 0.000 1.172 188 E HN 0.170 nan 8.360 nan 0.000 0.404 189 G N 0.829 109.633 108.800 0.006 0.000 2.194 189 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 189 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 189 G C 0.044 174.943 174.900 -0.002 0.000 0.987 189 G CA 0.167 45.273 45.100 0.010 0.000 0.635 189 G HN 0.618 nan 8.290 nan 0.000 0.520 190 V N -2.586 117.314 119.914 -0.023 0.000 3.012 190 V HA 0.822 4.942 4.120 -0.000 0.000 0.307 190 V C -0.096 175.931 176.094 -0.113 0.000 1.166 190 V CA -1.225 61.043 62.300 -0.054 0.000 0.974 190 V CB 2.082 33.896 31.823 -0.014 0.000 1.040 190 V HN 0.609 nan 8.190 nan 0.000 0.428 191 V N 3.088 122.856 119.914 -0.245 0.000 2.350 191 V HA 0.678 4.798 4.120 -0.000 0.000 0.276 191 V C 0.696 176.826 176.094 0.060 0.000 1.028 191 V CA 0.568 62.686 62.300 -0.303 0.000 0.860 191 V CB 1.068 32.312 31.823 -0.964 0.000 0.990 191 V HN 1.257 nan 8.190 nan 0.000 0.453 192 T N 1.637 116.271 114.554 0.134 0.000 2.883 192 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 192 T C 1.180 176.054 174.700 0.291 0.000 1.041 192 T CA -0.724 61.455 62.100 0.131 0.000 1.007 192 T CB 1.399 70.184 68.868 -0.137 0.000 1.220 192 T HN 0.168 nan 8.240 nan 0.000 0.552 193 I N 0.541 121.119 120.570 0.012 0.000 2.208 193 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 193 I C 2.809 179.004 176.117 0.131 0.000 1.097 193 I CA 1.587 62.934 61.300 0.079 0.000 1.363 193 I CB -0.328 37.593 38.000 -0.132 0.000 1.051 193 I HN 0.762 nan 8.210 nan 0.000 0.413 194 K N 0.555 121.005 120.400 0.083 0.000 2.147 194 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 194 K C 1.973 178.620 176.600 0.079 0.000 1.049 194 K CA 1.771 58.104 56.287 0.076 0.000 0.936 194 K CB -0.052 32.489 32.500 0.068 0.000 0.722 194 K HN 0.261 nan 8.250 nan 0.000 0.446 195 T N 1.608 116.216 114.554 0.089 0.000 2.759 195 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 195 T C 1.684 176.424 174.700 0.067 0.000 1.042 195 T CA 1.169 63.304 62.100 0.059 0.000 1.140 195 T CB -0.013 68.873 68.868 0.031 0.000 0.864 195 T HN 0.142 nan 8.240 nan 0.000 0.455 196 I N 1.879 122.522 120.570 0.122 0.000 2.339 196 I HA -0.039 4.131 4.170 -0.000 0.000 0.245 196 I C 2.891 179.058 176.117 0.083 0.000 1.096 196 I CA 1.581 62.946 61.300 0.108 0.000 1.408 196 I CB -1.782 36.332 38.000 0.189 0.000 1.092 196 I HN 0.388 nan 8.210 nan 0.000 0.423 197 T N -2.382 112.227 114.554 0.092 0.000 3.067 197 T HA -0.006 4.344 4.350 -0.000 0.000 0.261 197 T C 1.061 175.788 174.700 0.046 0.000 1.110 197 T CA 0.235 62.374 62.100 0.064 0.000 1.113 197 T CB 0.167 69.073 68.868 0.063 0.000 0.917 197 T HN 0.105 nan 8.240 nan 0.000 0.499 198 K N 0.031 120.458 120.400 0.045 0.000 3.500 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.313 198 K C -0.212 176.406 176.600 0.030 0.000 1.338 198 K CA 1.159 57.465 56.287 0.033 0.000 0.963 198 K CB -1.550 30.965 32.500 0.025 0.000 1.267 198 K HN 0.544 nan 8.250 nan 0.000 0.448 199 K N 0.649 121.069 120.400 0.034 0.000 2.433 199 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 199 K C -0.358 176.261 176.600 0.031 0.000 1.015 199 K CA -0.971 55.333 56.287 0.028 0.000 0.860 199 K CB 1.380 33.894 32.500 0.024 0.000 1.359 199 K HN -0.182 nan 8.250 nan 0.000 0.452 200 D N 1.346 121.761 120.400 0.025 0.000 2.382 200 D HA 0.125 4.765 4.640 -0.000 0.000 0.240 200 D C 0.512 176.826 176.300 0.023 0.000 1.146 200 D CA 0.281 54.296 54.000 0.025 0.000 0.897 200 D CB 0.622 41.432 40.800 0.016 0.000 1.197 200 D HN 0.221 nan 8.370 nan 0.000 0.432 201 M N 0.708 120.323 119.600 0.024 0.000 2.240 201 M HA 0.079 4.559 4.480 -0.000 0.000 0.317 201 M C 0.235 176.540 176.300 0.008 0.000 1.087 201 M CA -0.024 55.285 55.300 0.015 0.000 1.176 201 M CB 0.683 33.293 32.600 0.017 0.000 1.439 201 M HN 0.165 nan 8.290 nan 0.000 0.452 202 V N -0.222 119.695 119.914 0.004 0.000 3.103 202 V HA 0.401 4.521 4.120 -0.000 0.000 0.318 202 V C 0.702 176.795 176.094 -0.002 0.000 1.114 202 V CA -0.848 61.454 62.300 0.002 0.000 1.020 202 V CB 1.451 33.277 31.823 0.005 0.000 1.085 202 V HN 0.954 nan 8.190 nan 0.000 0.446 203 N N 0.975 119.674 118.700 -0.003 0.000 2.272 203 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 203 N C 1.237 176.744 175.510 -0.005 0.000 1.014 203 N CA 1.907 54.954 53.050 -0.005 0.000 0.870 203 N CB -0.550 37.934 38.487 -0.005 0.000 0.975 203 N HN 0.841 nan 8.380 nan 0.000 0.433 204 K N 0.056 120.454 120.400 -0.003 0.000 2.360 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 204 K C 0.626 177.223 176.600 -0.005 0.000 1.046 204 K CA 1.015 57.301 56.287 -0.002 0.000 0.945 204 K CB 0.060 32.561 32.500 0.002 0.000 0.750 204 K HN 0.209 nan 8.250 nan 0.000 0.464 205 D N 0.657 121.052 120.400 -0.009 0.000 2.371 205 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 205 D C 1.199 177.487 176.300 -0.020 0.000 0.986 205 D CA 0.888 54.877 54.000 -0.020 0.000 0.899 205 D CB 0.203 40.985 40.800 -0.030 0.000 0.902 205 D HN 0.323 nan 8.370 nan 0.000 0.530 206 Q N 0.027 119.818 119.800 -0.014 0.000 2.425 206 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 206 Q C 1.096 177.084 176.000 -0.020 0.000 0.933 206 Q CA 0.201 55.995 55.803 -0.015 0.000 0.939 206 Q CB 0.817 29.547 28.738 -0.014 0.000 1.044 206 Q HN 0.231 nan 8.270 nan 0.000 0.513 207 V N -3.539 116.365 119.914 -0.015 0.000 3.998 207 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 207 V C -0.521 175.569 176.094 -0.007 0.000 1.378 207 V CA -1.232 61.058 62.300 -0.016 0.000 0.949 207 V CB 0.618 32.434 31.823 -0.011 0.000 1.258 207 V HN -0.012 nan 8.190 nan 0.000 0.471 208 L N 2.721 123.943 121.223 -0.001 0.000 2.283 208 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 208 L C -0.407 176.472 176.870 0.015 0.000 1.073 208 L CA 0.139 54.986 54.840 0.011 0.000 0.822 208 L CB 0.159 42.225 42.059 0.013 0.000 1.186 208 L HN 0.832 nan 8.230 nan 0.000 0.436 209 N N 6.308 125.020 118.700 0.020 0.000 2.518 209 N HA 0.385 5.125 4.740 -0.000 0.000 0.254 209 N C -2.105 173.426 175.510 0.034 0.000 0.979 209 N CA -2.327 50.736 53.050 0.021 0.000 0.930 209 N CB 1.777 40.273 38.487 0.015 0.000 1.152 209 N HN 0.200 nan 8.380 nan 0.000 0.505 210 P HA -0.047 nan 4.420 nan 0.000 0.221 210 P C 1.183 178.509 177.300 0.045 0.000 1.145 210 P CA 0.969 64.091 63.100 0.037 0.000 0.795 210 P CB 0.375 32.091 31.700 0.026 0.000 0.775 211 I N -1.632 118.964 120.570 0.044 0.000 2.546 211 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 211 I C 0.567 176.732 176.117 0.081 0.000 1.163 211 I CA 0.893 62.224 61.300 0.050 0.000 1.457 211 I CB -0.338 37.686 38.000 0.040 0.000 1.092 211 I HN -0.175 nan 8.210 nan 0.000 0.434 212 S N 3.054 118.809 115.700 0.092 0.000 3.869 212 S HA 0.250 4.720 4.470 -0.000 0.000 0.241 212 S C -0.087 174.680 174.600 0.279 0.000 1.363 212 S CA -0.181 58.112 58.200 0.155 0.000 0.894 212 S CB -0.366 62.868 63.200 0.056 0.000 1.519 212 S HN 0.196 nan 8.310 nan 0.000 0.470 213 K N 1.458 122.017 120.400 0.265 0.000 2.385 213 K HA 0.862 5.182 4.320 -0.000 0.000 0.248 213 K C -0.421 176.219 176.600 0.066 0.000 0.955 213 K CA -0.720 55.688 56.287 0.202 0.000 0.816 213 K CB 2.236 34.777 32.500 0.068 0.000 1.250 213 K HN 0.448 nan 8.250 nan 0.000 0.434 214 A N 1.740 124.447 122.820 -0.188 0.000 2.529 214 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 214 A C -1.626 175.674 177.584 -0.473 0.000 1.205 214 A CA -0.785 50.992 52.037 -0.432 0.000 0.671 214 A CB 1.417 19.856 19.000 -0.935 0.000 1.301 214 A HN 0.584 nan 8.150 nan 0.000 0.450 215 K N -0.209 119.875 120.400 -0.525 0.000 2.371 215 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 215 K C -1.474 174.623 176.600 -0.839 0.000 0.934 215 K CA -0.765 55.189 56.287 -0.556 0.000 0.798 215 K CB 2.219 34.494 32.500 -0.375 0.000 1.204 215 K HN 0.448 nan 8.250 nan 0.000 0.427 216 L N 4.617 125.313 121.223 -0.878 0.000 2.404 216 L HA 0.140 4.480 4.340 -0.000 0.000 0.277 216 L C -0.240 176.305 176.870 -0.542 0.000 1.184 216 L CA 0.433 54.666 54.840 -1.012 0.000 1.013 216 L CB -0.347 41.170 42.059 -0.903 0.000 1.318 216 L HN 0.642 nan 8.230 nan 0.000 0.435 217 D N 1.646 121.801 120.400 -0.408 0.000 2.469 217 D HA 0.145 4.785 4.640 -0.000 0.000 0.215 217 D C -0.148 176.174 176.300 0.037 0.000 1.154 217 D CA -0.055 53.884 54.000 -0.102 0.000 0.832 217 D CB 0.189 40.942 40.800 -0.078 0.000 1.008 217 D HN 0.350 nan 8.370 nan 0.000 0.506 218 K N 0.025 120.490 120.400 0.109 0.000 2.498 218 K HA 0.332 4.652 4.320 -0.000 0.000 0.254 218 K C -1.690 175.013 176.600 0.172 0.000 0.933 218 K CA -0.808 55.575 56.287 0.159 0.000 0.806 218 K CB 2.520 35.142 32.500 0.203 0.000 1.301 218 K HN -0.134 nan 8.250 nan 0.000 0.432 219 D N 0.388 120.862 120.400 0.123 0.000 2.302 219 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 219 D C 0.652 177.047 176.300 0.157 0.000 1.094 219 D CA 0.701 54.784 54.000 0.137 0.000 0.897 219 D CB 0.879 41.732 40.800 0.090 0.000 1.200 219 D HN 0.644 nan 8.370 nan 0.000 0.429 220 G N 3.489 112.403 108.800 0.190 0.000 2.305 220 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 220 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 220 G C 0.603 175.589 174.900 0.144 0.000 1.036 220 G CA 0.672 45.872 45.100 0.168 0.000 0.887 220 G HN 0.427 nan 8.290 nan 0.000 0.505 221 M N -2.248 117.459 119.600 0.178 0.000 2.086 221 M HA 0.252 4.732 4.480 -0.000 0.000 0.301 221 M C 0.123 176.405 176.300 -0.030 0.000 1.034 221 M CA 0.271 55.592 55.300 0.036 0.000 1.122 221 M CB 0.456 33.014 32.600 -0.071 0.000 1.969 221 M HN 0.209 nan 8.290 nan 0.000 0.670 222 Y N 2.503 122.883 120.300 0.133 0.000 2.454 222 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 222 Y C -2.088 174.057 175.900 0.408 0.000 0.970 222 Y CA -2.213 56.030 58.100 0.239 0.000 1.204 222 Y CB 0.303 38.768 38.460 0.009 0.000 1.122 222 Y HN -0.003 nan 8.280 nan 0.000 0.514 223 P HA -0.076 nan 4.420 nan 0.000 0.267 223 P C 0.876 178.284 177.300 0.179 0.000 1.205 223 P CA 0.090 63.295 63.100 0.175 0.000 0.765 223 P CB 0.941 32.623 31.700 -0.030 0.000 0.828 224 V N 1.858 121.752 119.914 -0.033 0.000 3.141 224 V HA -0.165 3.955 4.120 -0.000 0.000 0.265 224 V C 1.406 177.397 176.094 -0.172 0.000 1.126 224 V CA 1.675 63.882 62.300 -0.155 0.000 1.141 224 V CB -1.479 30.085 31.823 -0.432 0.000 0.743 224 V HN 0.594 nan 8.190 nan 0.000 0.492 225 E N 0.318 120.428 120.200 -0.150 0.000 2.502 225 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 225 E C 1.690 178.230 176.600 -0.100 0.000 1.062 225 E CA 0.886 57.234 56.400 -0.087 0.000 0.867 225 E CB -0.064 29.632 29.700 -0.007 0.000 0.888 225 E HN 0.669 nan 8.360 nan 0.000 0.510 226 I N -1.192 119.206 120.570 -0.287 0.000 3.812 226 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 226 I C 0.213 175.791 176.117 -0.899 0.000 1.206 226 I CA -0.242 60.702 61.300 -0.594 0.000 1.370 226 I CB 0.353 37.779 38.000 -0.957 0.000 1.328 226 I HN 0.047 nan 8.210 nan 0.000 0.453 227 W N 2.759 123.823 121.300 -0.392 0.000 2.376 227 W HA 0.439 5.099 4.660 -0.000 0.000 0.312 227 W C -0.253 176.051 176.519 -0.358 0.000 1.060 227 W CA -0.482 56.666 57.345 -0.329 0.000 1.221 227 W CB 0.702 30.170 29.460 0.013 0.000 1.281 227 W HN -0.036 nan 8.180 nan 0.000 0.456 228 H N 2.089 121.390 119.070 0.385 0.000 2.679 228 H HA 0.356 4.912 4.556 -0.000 0.000 0.367 228 H C -2.342 173.014 175.328 0.047 0.000 1.162 228 H CA -2.670 53.543 56.048 0.275 0.000 1.181 228 H CB 1.307 31.159 29.762 0.150 0.000 1.693 228 H HN -0.027 nan 8.280 nan 0.000 0.538 229 P HA -0.096 nan 4.420 nan 0.000 0.264 229 P C 0.049 177.188 177.300 -0.267 0.000 1.183 229 P CA 0.307 63.106 63.100 -0.501 0.000 0.763 229 P CB 0.507 31.362 31.700 -1.409 0.000 0.807 230 D N 4.965 125.256 120.400 -0.182 0.000 2.339 230 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 230 D C -1.433 174.893 176.300 0.043 0.000 1.183 230 D CA -2.347 51.635 54.000 -0.032 0.000 0.859 230 D CB 0.633 41.413 40.800 -0.032 0.000 1.067 230 D HN 0.194 nan 8.370 nan 0.000 0.484 231 P HA -0.002 nan 4.420 nan 0.000 0.233 231 P C 0.688 178.033 177.300 0.076 0.000 1.167 231 P CA 0.323 63.516 63.100 0.155 0.000 0.770 231 P CB 0.320 32.102 31.700 0.138 0.000 0.837 232 A N -0.906 121.942 122.820 0.047 0.000 2.218 232 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 232 A C 1.579 179.171 177.584 0.012 0.000 1.168 232 A CA 0.735 52.787 52.037 0.024 0.000 0.804 232 A CB -0.295 18.716 19.000 0.020 0.000 0.834 232 A HN 0.146 nan 8.150 nan 0.000 0.482 233 K N -1.839 118.569 120.400 0.013 0.000 3.064 233 K HA 0.283 4.603 4.320 -0.000 0.000 0.289 233 K C -0.371 176.229 176.600 -0.000 0.000 0.975 233 K CA -0.634 55.647 56.287 -0.010 0.000 1.380 233 K CB 0.199 32.677 32.500 -0.037 0.000 3.395 233 K HN 0.060 nan 8.250 nan 0.000 1.073 234 N N 1.927 120.613 118.700 -0.023 0.000 2.710 234 N HA -0.202 4.537 4.740 -0.000 0.000 0.249 234 N C 0.359 175.858 175.510 -0.019 0.000 1.059 234 N CA 0.862 53.907 53.050 -0.007 0.000 0.720 234 N CB -0.654 37.896 38.487 0.106 0.000 0.983 234 N HN 0.433 nan 8.380 nan 0.000 0.544 235 E N 0.547 120.728 120.200 -0.031 0.000 2.160 235 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 235 E C 1.130 177.710 176.600 -0.032 0.000 0.991 235 E CA 1.133 57.513 56.400 -0.032 0.000 0.810 235 E CB -0.039 29.645 29.700 -0.028 0.000 0.742 235 E HN 0.403 nan 8.360 nan 0.000 0.466 236 N N -0.664 118.016 118.700 -0.034 0.000 2.328 236 N HA 0.104 4.844 4.740 -0.000 0.000 0.247 236 N C -1.475 174.024 175.510 -0.018 0.000 1.165 236 N CA 0.024 53.061 53.050 -0.023 0.000 0.873 236 N CB 0.664 39.137 38.487 -0.024 0.000 1.125 236 N HN -0.139 nan 8.380 nan 0.000 0.513 237 T N 0.031 114.570 114.554 -0.024 0.000 2.933 237 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 237 T C -1.132 173.540 174.700 -0.047 0.000 1.092 237 T CA -0.706 61.390 62.100 -0.007 0.000 1.008 237 T CB 1.569 70.430 68.868 -0.010 0.000 1.102 237 T HN -0.116 nan 8.240 nan 0.000 0.469 238 R N 2.235 122.708 120.500 -0.046 0.000 2.445 238 R HA 0.574 4.914 4.340 -0.000 0.000 0.308 238 R C -1.083 175.011 176.300 -0.344 0.000 0.961 238 R CA -0.855 55.091 56.100 -0.256 0.000 0.862 238 R CB 0.693 30.945 30.300 -0.079 0.000 1.144 238 R HN 0.834 nan 8.270 nan 0.000 0.447 239 Y N -0.385 119.504 120.300 -0.685 0.000 2.545 239 Y HA 0.814 5.364 4.550 -0.000 0.000 0.348 239 Y C -1.177 174.118 175.900 -1.008 0.000 1.002 239 Y CA -1.575 56.155 58.100 -0.616 0.000 1.039 239 Y CB 1.669 39.977 38.460 -0.255 0.000 1.271 239 Y HN 0.347 nan 8.280 nan 0.000 0.467 240 F N 1.403 121.224 119.950 -0.215 0.000 2.585 240 F HA 0.758 5.285 4.527 -0.000 0.000 0.319 240 F C 0.151 175.913 175.800 -0.063 0.000 1.165 240 F CA -0.949 56.923 58.000 -0.213 0.000 0.949 240 F CB 2.365 41.094 39.000 -0.452 0.000 1.218 240 F HN 0.946 nan 8.300 nan 0.000 0.453 241 G N 1.916 110.828 108.800 0.187 0.000 2.642 241 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 241 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 241 G C -1.990 172.980 174.900 0.118 0.000 1.341 241 G CA -1.100 44.062 45.100 0.103 0.000 0.916 241 G HN 0.759 nan 8.290 nan 0.000 0.474 242 N N -1.522 117.226 118.700 0.081 0.000 2.331 242 N HA 0.556 5.296 4.740 -0.000 0.000 0.280 242 N C -1.739 173.908 175.510 0.228 0.000 1.155 242 N CA -0.959 52.191 53.050 0.166 0.000 0.822 242 N CB 2.236 40.817 38.487 0.157 0.000 1.619 242 N HN 0.656 nan 8.380 nan 0.000 0.476 243 Y N 0.215 120.622 120.300 0.177 0.000 2.425 243 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 243 Y C -1.521 174.474 175.900 0.158 0.000 0.969 243 Y CA -0.416 57.830 58.100 0.244 0.000 1.052 243 Y CB 2.325 40.955 38.460 0.285 0.000 1.215 243 Y HN 0.671 nan 8.280 nan 0.000 0.451 244 T N 5.366 119.501 114.554 -0.699 0.000 2.881 244 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 244 T C 0.162 174.351 174.700 -0.851 0.000 0.990 244 T CA -0.336 61.427 62.100 -0.561 0.000 0.976 244 T CB 1.238 69.984 68.868 -0.202 0.000 0.970 244 T HN 0.971 nan 8.240 nan 0.000 0.438 245 G N 1.058 109.461 108.800 -0.661 0.000 2.630 245 G HA2 0.798 4.758 3.960 -0.000 0.000 0.223 245 G HA3 0.798 4.758 3.960 -0.000 0.000 0.223 245 G C 0.380 175.270 174.900 -0.017 0.000 1.434 245 G CA -0.064 44.883 45.100 -0.256 0.000 1.057 245 G HN 1.247 nan 8.290 nan 0.000 0.570 246 G N -2.916 105.961 108.800 0.128 0.000 2.661 246 G HA2 0.258 4.218 3.960 -0.000 0.000 0.685 246 G HA3 0.258 4.218 3.960 -0.000 0.000 0.685 246 G C 0.601 175.666 174.900 0.276 0.000 1.298 246 G CA 0.721 45.912 45.100 0.152 0.000 0.855 246 G HN 1.654 nan 8.290 nan 0.000 0.560 247 T N -4.500 110.207 114.554 0.255 0.000 3.000 247 T HA 0.324 4.674 4.350 -0.000 0.000 0.248 247 T C 1.700 176.618 174.700 0.363 0.000 1.034 247 T CA 1.885 64.200 62.100 0.359 0.000 1.060 247 T CB 0.223 69.175 68.868 0.139 0.000 0.983 247 T HN 1.911 nan 8.240 nan 0.000 0.482 248 T N 0.011 114.694 114.554 0.214 0.000 3.337 248 T HA 0.270 4.620 4.350 -0.000 0.000 0.299 248 T C 0.137 174.903 174.700 0.111 0.000 0.998 248 T CA -0.406 61.793 62.100 0.164 0.000 0.948 248 T CB -0.266 68.668 68.868 0.110 0.000 1.170 248 T HN 0.181 nan 8.240 nan 0.000 0.508 249 T N 5.244 119.858 114.554 0.101 0.000 2.908 249 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 249 T C -2.590 172.135 174.700 0.042 0.000 1.019 249 T CA -0.458 61.675 62.100 0.054 0.000 1.152 249 T CB 0.377 69.260 68.868 0.026 0.000 0.966 249 T HN 0.174 nan 8.240 nan 0.000 0.540 250 P HA 0.220 nan 4.420 nan 0.000 0.271 250 P C -2.404 174.911 177.300 0.026 0.000 1.226 250 P CA -1.321 61.799 63.100 0.033 0.000 0.765 250 P CB -0.245 31.472 31.700 0.029 0.000 0.835 251 P HA 0.130 nan 4.420 nan 0.000 0.271 251 P C -0.698 176.623 177.300 0.036 0.000 1.216 251 P CA 0.211 63.331 63.100 0.033 0.000 0.776 251 P CB 0.586 32.305 31.700 0.032 0.000 0.881 252 V N 4.107 124.044 119.914 0.040 0.000 2.709 252 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 252 V C -0.459 175.642 176.094 0.011 0.000 1.062 252 V CA -0.546 61.770 62.300 0.026 0.000 0.901 252 V CB 1.933 33.766 31.823 0.017 0.000 1.003 252 V HN 0.385 nan 8.190 nan 0.000 0.425 253 L N 3.877 125.113 121.223 0.020 0.000 2.549 253 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 253 L C -0.961 175.965 176.870 0.093 0.000 0.934 253 L CA 0.044 54.888 54.840 0.007 0.000 0.865 253 L CB 2.476 44.536 42.059 0.001 0.000 1.352 253 L HN 0.725 nan 8.230 nan 0.000 0.410 254 Q N 3.089 122.916 119.800 0.045 0.000 2.306 254 Q HA 0.830 5.170 4.340 -0.000 0.000 0.265 254 Q C -1.655 174.414 176.000 0.115 0.000 1.022 254 Q CA -0.369 55.432 55.803 -0.003 0.000 0.853 254 Q CB 2.471 31.155 28.738 -0.090 0.000 1.327 254 Q HN 0.451 nan 8.270 nan 0.000 0.449 255 F N -1.918 117.973 119.950 -0.098 0.000 2.588 255 F HA 0.839 5.366 4.527 -0.000 0.000 0.314 255 F C -0.738 175.007 175.800 -0.092 0.000 1.134 255 F CA -0.807 57.128 58.000 -0.107 0.000 0.961 255 F CB 1.701 40.636 39.000 -0.109 0.000 1.239 255 F HN 0.392 nan 8.300 nan 0.000 0.448 256 T N 1.281 115.833 114.554 -0.003 0.000 2.942 256 T HA 0.293 4.643 4.350 -0.000 0.000 0.327 256 T C -0.690 173.992 174.700 -0.029 0.000 1.360 256 T CA -0.671 61.394 62.100 -0.059 0.000 1.055 256 T CB 1.181 69.986 68.868 -0.105 0.000 1.261 256 T HN 0.916 nan 8.240 nan 0.000 0.485 257 N N 1.423 120.104 118.700 -0.031 0.000 2.276 257 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 257 N C 0.954 176.449 175.510 -0.025 0.000 1.127 257 N CA 0.375 53.408 53.050 -0.029 0.000 0.834 257 N CB 0.065 38.529 38.487 -0.039 0.000 1.014 257 N HN 0.636 nan 8.380 nan 0.000 0.491 258 T N -2.856 111.677 114.554 -0.034 0.000 3.129 258 T HA 0.359 4.709 4.350 -0.000 0.000 0.267 258 T C 0.245 174.927 174.700 -0.031 0.000 1.018 258 T CA -0.426 61.656 62.100 -0.030 0.000 0.903 258 T CB 0.024 68.870 68.868 -0.037 0.000 1.067 258 T HN 0.035 nan 8.240 nan 0.000 0.549 259 L N 1.411 122.612 121.223 -0.037 0.000 2.346 259 L HA 0.652 4.991 4.340 -0.000 0.000 0.274 259 L C -0.548 176.297 176.870 -0.041 0.000 1.007 259 L CA -0.723 54.092 54.840 -0.042 0.000 0.818 259 L CB 2.364 44.388 42.059 -0.059 0.000 1.284 259 L HN 0.117 nan 8.230 nan 0.000 0.424 260 T N 0.112 114.646 114.554 -0.034 0.000 2.876 260 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 260 T C -0.448 174.233 174.700 -0.032 0.000 1.014 260 T CA -0.458 61.626 62.100 -0.027 0.000 0.986 260 T CB 1.937 70.803 68.868 -0.004 0.000 1.021 260 T HN 0.407 nan 8.240 nan 0.000 0.458 261 T N 2.564 117.096 114.554 -0.036 0.000 2.756 261 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 261 T C 0.267 174.987 174.700 0.033 0.000 0.985 261 T CA -0.457 61.619 62.100 -0.040 0.000 0.955 261 T CB 0.697 69.496 68.868 -0.116 0.000 0.930 261 T HN 0.359 nan 8.240 nan 0.000 0.451 262 V N 5.568 125.512 119.914 0.050 0.000 2.555 262 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 262 V C 1.136 177.307 176.094 0.128 0.000 1.044 262 V CA 0.038 62.384 62.300 0.077 0.000 1.026 262 V CB 0.778 32.638 31.823 0.063 0.000 0.981 262 V HN 0.855 nan 8.190 nan 0.000 0.480 263 L N 4.951 126.252 121.223 0.131 0.000 2.640 263 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 263 L C 0.469 177.402 176.870 0.104 0.000 1.123 263 L CA 0.069 55.003 54.840 0.158 0.000 0.900 263 L CB 0.019 42.175 42.059 0.161 0.000 1.146 263 L HN 0.471 nan 8.230 nan 0.000 0.484 264 L N 1.234 122.507 121.223 0.082 0.000 2.453 264 L HA 0.051 4.390 4.340 -0.000 0.000 0.272 264 L C 0.337 177.233 176.870 0.044 0.000 1.182 264 L CA -0.377 54.498 54.840 0.058 0.000 0.858 264 L CB 0.274 42.364 42.059 0.051 0.000 1.120 264 L HN 0.172 nan 8.230 nan 0.000 0.474 265 D N 1.644 122.061 120.400 0.028 0.000 2.469 265 D HA -0.003 4.637 4.640 -0.000 0.000 0.278 265 D C 0.983 177.290 176.300 0.013 0.000 1.231 265 D CA -0.527 53.479 54.000 0.011 0.000 1.075 265 D CB 0.252 41.051 40.800 -0.002 0.000 1.121 265 D HN 0.568 nan 8.370 nan 0.000 0.571 266 E N -0.274 119.928 120.200 0.004 0.000 2.267 266 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 266 E C 0.264 176.870 176.600 0.010 0.000 0.998 266 E CA 0.888 57.292 56.400 0.006 0.000 0.830 266 E CB -0.590 29.110 29.700 0.001 0.000 0.751 266 E HN 0.378 nan 8.360 nan 0.000 0.491 267 N N 0.591 119.298 118.700 0.011 0.000 2.268 267 N HA 0.106 4.846 4.740 -0.000 0.000 0.204 267 N C 0.806 176.328 175.510 0.021 0.000 1.124 267 N CA 0.784 53.843 53.050 0.015 0.000 0.838 267 N CB 0.987 39.482 38.487 0.013 0.000 0.994 267 N HN 0.428 nan 8.380 nan 0.000 0.489 268 G N 0.106 108.921 108.800 0.024 0.000 2.143 268 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 268 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 268 G C -0.210 174.711 174.900 0.034 0.000 0.991 268 G CA 0.207 45.325 45.100 0.030 0.000 0.689 268 G HN 0.187 nan 8.290 nan 0.000 0.522 269 V N 0.307 120.240 119.914 0.032 0.000 2.459 269 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 269 V C 1.042 177.159 176.094 0.039 0.000 1.029 269 V CA -0.084 62.238 62.300 0.035 0.000 0.874 269 V CB 1.531 33.372 31.823 0.029 0.000 0.985 269 V HN 0.672 nan 8.190 nan 0.000 0.438 270 G N 4.237 113.067 108.800 0.050 0.000 2.531 270 G HA2 0.630 4.590 3.960 -0.000 0.000 0.313 270 G HA3 0.630 4.590 3.960 -0.000 0.000 0.313 270 G C -2.918 172.016 174.900 0.057 0.000 1.238 270 G CA -1.856 43.280 45.100 0.059 0.000 0.994 270 G HN 0.546 nan 8.290 nan 0.000 0.493 271 P HA 0.112 nan 4.420 nan 0.000 0.264 271 P C -0.519 176.823 177.300 0.070 0.000 1.183 271 P CA 0.373 63.507 63.100 0.057 0.000 0.763 271 P CB 0.471 32.211 31.700 0.068 0.000 0.807 272 L N 3.758 125.018 121.223 0.061 0.000 2.282 272 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 272 L C -0.083 176.838 176.870 0.086 0.000 1.033 272 L CA -0.751 54.133 54.840 0.074 0.000 0.807 272 L CB 1.145 43.234 42.059 0.050 0.000 1.209 272 L HN 0.352 nan 8.230 nan 0.000 0.423 273 C N 3.747 123.122 119.300 0.124 0.000 2.345 273 C HA 0.095 4.555 4.460 -0.000 0.000 0.349 273 C C 1.852 176.909 174.990 0.112 0.000 1.130 273 C CA -0.775 58.321 59.018 0.130 0.000 1.574 273 C CB -1.047 26.788 27.740 0.158 0.000 2.108 273 C HN 0.861 nan 8.230 nan 0.000 0.516 274 K N 2.407 122.859 120.400 0.086 0.000 2.001 274 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 274 K C 1.756 178.393 176.600 0.062 0.000 1.050 274 K CA 1.864 58.187 56.287 0.061 0.000 0.934 274 K CB -0.138 32.389 32.500 0.044 0.000 0.718 274 K HN 0.762 nan 8.250 nan 0.000 0.443 275 G N 0.403 109.250 108.800 0.078 0.000 3.707 275 G HA2 0.111 4.071 3.960 -0.000 0.000 0.286 275 G HA3 0.111 4.071 3.960 -0.000 0.000 0.286 275 G C -0.524 174.416 174.900 0.066 0.000 1.112 275 G CA -0.269 44.869 45.100 0.062 0.000 0.861 275 G HN 0.270 nan 8.290 nan 0.000 0.534 276 E N -1.493 118.767 120.200 0.100 0.000 2.971 276 E HA -0.154 4.196 4.350 -0.000 0.000 0.278 276 E C 0.951 177.567 176.600 0.027 0.000 1.009 276 E CA 0.852 57.335 56.400 0.139 0.000 0.862 276 E CB -1.371 28.427 29.700 0.164 0.000 1.436 276 E HN 0.539 nan 8.360 nan 0.000 0.434 277 G N 0.511 109.317 108.800 0.009 0.000 2.335 277 G HA2 0.533 4.493 3.960 -0.000 0.000 0.314 277 G HA3 0.533 4.493 3.960 -0.000 0.000 0.314 277 G C -0.850 173.985 174.900 -0.108 0.000 1.129 277 G CA -0.679 44.351 45.100 -0.117 0.000 0.912 277 G HN 0.072 nan 8.290 nan 0.000 0.443 278 L N 2.852 123.944 121.223 -0.219 0.000 2.282 278 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 278 L C -1.285 175.432 176.870 -0.255 0.000 1.033 278 L CA -1.065 53.694 54.840 -0.136 0.000 0.807 278 L CB 0.732 42.696 42.059 -0.159 0.000 1.209 278 L HN 0.480 nan 8.230 nan 0.000 0.423 279 Y N 5.611 125.842 120.300 -0.114 0.000 2.328 279 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 279 Y C -0.352 175.450 175.900 -0.163 0.000 1.008 279 Y CA -0.382 57.635 58.100 -0.138 0.000 1.129 279 Y CB 1.308 39.696 38.460 -0.121 0.000 1.185 279 Y HN 0.417 nan 8.280 nan 0.000 0.476 280 L N 3.517 124.659 121.223 -0.135 0.000 2.322 280 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 280 L C -0.535 176.267 176.870 -0.114 0.000 1.014 280 L CA -0.489 54.156 54.840 -0.325 0.000 0.815 280 L CB 1.721 43.271 42.059 -0.847 0.000 1.247 280 L HN 0.569 nan 8.230 nan 0.000 0.421 281 S N 1.632 117.396 115.700 0.107 0.000 2.549 281 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 281 S C -0.765 174.179 174.600 0.573 0.000 1.109 281 S CA -0.738 57.627 58.200 0.276 0.000 0.905 281 S CB 2.226 65.500 63.200 0.123 0.000 1.081 281 S HN 0.861 nan 8.310 nan 0.000 0.477 282 C N -0.225 119.447 119.300 0.621 0.000 3.259 282 C HA 0.922 5.382 4.460 -0.000 0.000 0.344 282 C C -1.378 173.759 174.990 0.244 0.000 1.401 282 C CA -0.768 58.568 59.018 0.529 0.000 1.219 282 C CB 0.679 28.735 27.740 0.527 0.000 1.521 282 C HN 1.017 nan 8.230 nan 0.000 0.455 283 V N 1.001 120.918 119.914 0.005 0.000 2.852 283 V HA 0.648 4.768 4.120 -0.000 0.000 0.300 283 V C -2.099 173.919 176.094 -0.125 0.000 1.205 283 V CA 0.075 62.276 62.300 -0.165 0.000 0.940 283 V CB 1.978 33.512 31.823 -0.483 0.000 1.047 283 V HN 1.043 nan 8.190 nan 0.000 0.429 284 D N 7.403 127.747 120.400 -0.093 0.000 2.363 284 D HA 0.409 5.049 4.640 -0.000 0.000 0.258 284 D C -0.467 175.722 176.300 -0.184 0.000 1.259 284 D CA 0.004 53.950 54.000 -0.089 0.000 0.921 284 D CB 1.697 42.574 40.800 0.129 0.000 1.201 284 D HN 0.500 nan 8.370 nan 0.000 0.524 285 I N 2.021 122.393 120.570 -0.330 0.000 2.342 285 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 285 I C 1.502 177.473 176.117 -0.242 0.000 1.010 285 I CA -0.419 60.735 61.300 -0.242 0.000 1.308 285 I CB 1.467 39.314 38.000 -0.255 0.000 1.400 285 I HN 0.122 nan 8.210 nan 0.000 0.488 286 M N 3.898 123.426 119.600 -0.120 0.000 2.492 286 M HA 0.298 4.777 4.480 -0.000 0.000 0.255 286 M C 0.908 177.152 176.300 -0.093 0.000 1.139 286 M CA 0.240 55.502 55.300 -0.062 0.000 1.096 286 M CB -0.324 32.243 32.600 -0.055 0.000 1.360 286 M HN 0.912 nan 8.290 nan 0.000 0.480 287 G N -0.763 107.946 108.800 -0.153 0.000 2.236 287 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.231 287 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.231 287 G C -1.917 172.767 174.900 -0.359 0.000 1.334 287 G CA -0.911 43.951 45.100 -0.397 0.000 1.137 287 G HN 0.229 nan 8.290 nan 0.000 0.482 288 W N 0.812 122.189 121.300 0.128 0.000 2.882 288 W HA 0.691 5.351 4.660 -0.000 0.000 0.345 288 W C 0.437 177.032 176.519 0.127 0.000 1.125 288 W CA -0.681 56.733 57.345 0.115 0.000 1.167 288 W CB 1.805 31.247 29.460 -0.030 0.000 1.431 288 W HN 0.945 nan 8.180 nan 0.000 0.543 289 R N 0.383 121.162 120.500 0.464 0.000 2.668 289 R HA 0.773 5.113 4.340 -0.000 0.000 0.279 289 R C -1.117 175.221 176.300 0.064 0.000 0.976 289 R CA -0.762 55.486 56.100 0.245 0.000 0.978 289 R CB 2.077 32.497 30.300 0.200 0.000 1.133 289 R HN 0.228 nan 8.270 nan 0.000 0.484 290 V N 0.857 120.717 119.914 -0.090 0.000 2.588 290 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 290 V C 0.084 176.122 176.094 -0.093 0.000 1.042 290 V CA -0.262 61.913 62.300 -0.210 0.000 0.877 290 V CB 1.809 33.302 31.823 -0.549 0.000 0.996 290 V HN 1.086 nan 8.190 nan 0.000 0.425 291 T N 3.503 118.046 114.554 -0.019 0.000 2.754 291 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 291 T C 0.873 175.520 174.700 -0.088 0.000 0.997 291 T CA -0.157 61.926 62.100 -0.027 0.000 0.982 291 T CB 0.665 69.571 68.868 0.064 0.000 1.027 291 T HN 0.799 nan 8.240 nan 0.000 0.529 292 R N 0.509 120.922 120.500 -0.145 0.000 2.313 292 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 292 R C 0.028 176.233 176.300 -0.159 0.000 0.958 292 R CA 0.103 56.082 56.100 -0.201 0.000 1.047 292 R CB -0.054 30.029 30.300 -0.362 0.000 0.955 292 R HN 0.536 nan 8.270 nan 0.000 0.481 293 N N 0.592 119.231 118.700 -0.101 0.000 2.518 293 N HA 0.091 4.831 4.740 -0.000 0.000 0.254 293 N C -0.804 174.682 175.510 -0.039 0.000 0.979 293 N CA -0.416 52.535 53.050 -0.164 0.000 0.930 293 N CB 1.113 39.547 38.487 -0.088 0.000 1.152 293 N HN 0.122 nan 8.380 nan 0.000 0.505 294 Y N 0.327 120.617 120.300 -0.017 0.000 3.825 294 Y HA -0.304 4.246 4.550 -0.000 0.000 0.221 294 Y C -0.197 175.694 175.900 -0.016 0.000 1.195 294 Y CA 0.057 58.145 58.100 -0.020 0.000 1.699 294 Y CB -1.517 36.931 38.460 -0.020 0.000 1.531 294 Y HN 0.564 nan 8.280 nan 0.000 0.640 295 D N -1.638 118.821 120.400 0.098 0.000 2.737 295 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 295 D C -0.187 176.202 176.300 0.148 0.000 1.155 295 D CA 1.145 55.192 54.000 0.078 0.000 0.667 295 D CB -1.035 39.825 40.800 0.100 0.000 1.060 295 D HN 0.237 nan 8.370 nan 0.000 0.427 296 V N 0.943 120.925 119.914 0.115 0.000 2.529 296 V HA -0.012 4.108 4.120 -0.000 0.000 0.292 296 V C 0.853 176.996 176.094 0.081 0.000 1.028 296 V CA 0.355 62.705 62.300 0.084 0.000 1.074 296 V CB 0.642 32.505 31.823 0.066 0.000 0.958 296 V HN 0.206 nan 8.190 nan 0.000 0.481 297 H N 3.757 122.680 119.070 -0.244 0.000 2.467 297 H HA 0.562 5.118 4.556 -0.000 0.000 0.331 297 H C -0.101 175.076 175.328 -0.250 0.000 1.120 297 H CA -0.330 55.565 56.048 -0.256 0.000 1.270 297 H CB 0.693 30.045 29.762 -0.683 0.000 1.466 297 H HN 0.650 nan 8.280 nan 0.000 0.504 298 H N 2.290 121.509 119.070 0.249 0.000 2.609 298 H HA 0.038 4.594 4.556 -0.000 0.000 0.344 298 H C -0.603 175.092 175.328 0.611 0.000 1.040 298 H CA -0.766 55.516 56.048 0.390 0.000 1.216 298 H CB 1.006 30.996 29.762 0.380 0.000 1.529 298 H HN 0.617 nan 8.280 nan 0.000 0.519 299 W N 2.267 123.961 121.300 0.656 0.000 2.158 299 W HA 0.182 4.842 4.660 -0.000 0.000 0.339 299 W C 0.838 177.545 176.519 0.313 0.000 1.294 299 W CA -0.112 57.468 57.345 0.392 0.000 1.231 299 W CB 0.511 30.110 29.460 0.231 0.000 1.143 299 W HN 0.327 nan 8.180 nan 0.000 0.571 300 R N 1.844 122.524 120.500 0.300 0.000 2.534 300 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 300 R C -0.514 175.669 176.300 -0.195 0.000 0.961 300 R CA -0.729 55.233 56.100 -0.230 0.000 0.871 300 R CB 1.116 31.137 30.300 -0.465 0.000 1.170 300 R HN 0.568 nan 8.270 nan 0.000 0.446 301 G N 3.091 111.714 108.800 -0.295 0.000 2.533 301 G HA2 0.675 4.635 3.960 -0.000 0.000 0.304 301 G HA3 0.675 4.635 3.960 -0.000 0.000 0.304 301 G C -1.499 173.257 174.900 -0.241 0.000 1.263 301 G CA -0.657 44.322 45.100 -0.202 0.000 0.964 301 G HN 0.445 nan 8.290 nan 0.000 0.479 302 L N 1.295 122.428 121.223 -0.150 0.000 2.354 302 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 302 L C -2.090 174.738 176.870 -0.071 0.000 1.008 302 L CA -2.177 52.577 54.840 -0.142 0.000 0.819 302 L CB 3.255 45.238 42.059 -0.126 0.000 1.339 302 L HN 0.347 nan 8.230 nan 0.000 0.420 303 P HA 0.149 nan 4.420 nan 0.000 0.274 303 P C -1.379 175.952 177.300 0.052 0.000 1.231 303 P CA -0.430 62.694 63.100 0.040 0.000 0.790 303 P CB 1.150 32.875 31.700 0.042 0.000 0.951 304 R N 2.096 122.677 120.500 0.135 0.000 2.599 304 R HA 0.379 4.719 4.340 -0.000 0.000 0.295 304 R C -1.363 175.029 176.300 0.154 0.000 0.963 304 R CA -0.832 55.292 56.100 0.041 0.000 0.883 304 R CB 0.954 31.220 30.300 -0.058 0.000 1.171 304 R HN 0.489 nan 8.270 nan 0.000 0.450 305 Y N 4.385 124.625 120.300 -0.101 0.000 2.361 305 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 305 Y C -1.676 174.119 175.900 -0.174 0.000 1.101 305 Y CA -0.525 57.590 58.100 0.024 0.000 1.137 305 Y CB 0.960 39.416 38.460 -0.007 0.000 1.207 305 Y HN 0.516 nan 8.280 nan 0.000 0.463 306 F N 5.083 124.542 119.950 -0.818 0.000 2.547 306 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 306 F C -0.543 174.759 175.800 -0.830 0.000 1.121 306 F CA -0.980 56.648 58.000 -0.620 0.000 0.911 306 F CB 1.992 40.807 39.000 -0.309 0.000 1.179 306 F HN 0.329 nan 8.300 nan 0.000 0.443 307 K N 4.811 125.030 120.400 -0.303 0.000 2.604 307 K HA 0.609 4.929 4.320 -0.000 0.000 0.247 307 K C -1.666 174.915 176.600 -0.032 0.000 0.956 307 K CA -0.499 55.699 56.287 -0.149 0.000 0.896 307 K CB 0.999 33.520 32.500 0.036 0.000 1.131 307 K HN 0.593 nan 8.250 nan 0.000 0.440 308 I N 2.574 123.125 120.570 -0.032 0.000 2.377 308 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 308 I C 0.094 176.195 176.117 -0.027 0.000 0.987 308 I CA -0.303 60.994 61.300 -0.005 0.000 1.185 308 I CB 2.066 40.056 38.000 -0.017 0.000 1.341 308 I HN 0.403 nan 8.210 nan 0.000 0.455 309 T N 7.197 121.753 114.554 0.004 0.000 2.767 309 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 309 T C -0.311 174.400 174.700 0.020 0.000 0.973 309 T CA -0.352 61.751 62.100 0.005 0.000 0.996 309 T CB 0.480 69.365 68.868 0.028 0.000 0.927 309 T HN 0.195 nan 8.240 nan 0.000 0.456 310 L N 3.724 124.951 121.223 0.008 0.000 2.341 310 L HA 0.756 5.096 4.340 -0.000 0.000 0.267 310 L C 0.175 177.201 176.870 0.259 0.000 1.009 310 L CA -0.987 53.905 54.840 0.088 0.000 0.819 310 L CB 1.829 43.841 42.059 -0.079 0.000 1.323 310 L HN 0.600 nan 8.230 nan 0.000 0.425 311 R N 0.294 121.000 120.500 0.344 0.000 2.808 311 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 311 R C -1.415 174.977 176.300 0.153 0.000 0.995 311 R CA -1.078 55.185 56.100 0.273 0.000 0.917 311 R CB 1.737 32.107 30.300 0.117 0.000 1.217 311 R HN 0.362 nan 8.270 nan 0.000 0.471 312 K N 1.654 121.949 120.400 -0.176 0.000 2.218 312 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 312 K C -0.411 175.976 176.600 -0.356 0.000 1.022 312 K CA -0.630 55.352 56.287 -0.508 0.000 0.946 312 K CB 1.301 33.334 32.500 -0.779 0.000 1.000 312 K HN 0.417 nan 8.250 nan 0.000 0.468 313 R N 1.834 122.127 120.500 -0.345 0.000 2.670 313 R HA 0.272 4.612 4.340 -0.000 0.000 0.289 313 R C -1.607 174.526 176.300 -0.279 0.000 0.965 313 R CA -0.489 55.479 56.100 -0.220 0.000 0.899 313 R CB 0.812 31.071 30.300 -0.069 0.000 1.173 313 R HN 0.516 nan 8.270 nan 0.000 0.456 314 W N 4.757 126.019 121.300 -0.063 0.000 2.287 314 W HA 0.390 5.050 4.660 -0.000 0.000 0.313 314 W C -0.240 176.253 176.519 -0.042 0.000 1.267 314 W CA -0.313 56.997 57.345 -0.059 0.000 1.201 314 W CB 1.351 30.784 29.460 -0.046 0.000 1.196 314 W HN 0.304 nan 8.180 nan 0.000 0.536 315 V N 1.202 121.243 119.914 0.212 0.000 2.823 315 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 315 V C -0.512 175.650 176.094 0.113 0.000 1.072 315 V CA -1.585 60.787 62.300 0.121 0.000 0.937 315 V CB 1.559 33.416 31.823 0.056 0.000 1.013 315 V HN 0.494 nan 8.190 nan 0.000 0.430 316 K N 0.000 120.444 120.400 0.073 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.315 56.287 0.047 0.000 0.838 316 K CB 0.000 32.516 32.500 0.027 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543