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 3nh2_1_F DATA FIRST_RESID 9 DATA SEQUENCE GLcDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGcNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDXX XXXSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAAEEV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.926 174.900 0.043 0.000 0.946 9 G CA 0.000 45.122 45.100 0.036 0.000 0.502 10 L N 0.207 121.475 121.223 0.075 0.000 2.042 10 L HA -0.009 4.329 4.340 -0.004 0.000 0.210 10 L C 2.438 179.392 176.870 0.139 0.000 1.076 10 L CA 2.819 57.727 54.840 0.113 0.000 0.749 10 L CB -0.494 41.677 42.059 0.188 0.000 0.893 10 L HN 0.548 nan 8.230 nan 0.000 0.432 11 c N -0.317 118.367 118.600 0.141 0.000 2.618 11 c HA 0.073 4.640 4.570 -0.004 0.000 0.264 11 c C 2.008 176.165 174.090 0.110 0.000 1.334 11 c CA -0.068 56.352 56.329 0.151 0.000 1.731 11 c CB -1.151 41.431 42.510 0.119 0.000 1.852 11 c HN 0.546 nan 8.230 nan 0.000 0.566 12 D N 0.832 121.281 120.400 0.083 0.000 2.240 12 D HA -0.036 4.602 4.640 -0.004 0.000 0.206 12 D C 2.351 178.705 176.300 0.090 0.000 0.963 12 D CA 0.650 54.708 54.000 0.097 0.000 0.863 12 D CB -0.213 40.646 40.800 0.099 0.000 0.973 12 D HN 0.264 nan 8.370 nan 0.000 0.501 13 R N 0.450 120.907 120.500 -0.072 0.000 2.083 13 R HA -0.060 4.278 4.340 -0.004 0.000 0.237 13 R C 0.734 176.652 176.300 -0.637 0.000 1.137 13 R CA 1.216 57.018 56.100 -0.497 0.000 0.951 13 R CB -0.561 29.220 30.300 -0.865 0.000 0.851 13 R HN 0.116 nan 8.270 nan 0.000 0.434 14 F N -0.292 119.726 119.950 0.114 0.000 2.893 14 F HA 0.370 4.895 4.527 -0.003 0.000 0.340 14 F C 0.231 176.203 175.800 0.287 0.000 1.300 14 F CA -0.833 57.310 58.000 0.238 0.000 1.227 14 F CB 0.542 39.791 39.000 0.414 0.000 1.044 14 F HN -0.098 nan 8.300 nan 0.000 0.512 15 R N 1.291 121.963 120.500 0.286 0.000 3.516 15 R HA -0.224 4.113 4.340 -0.004 0.000 0.271 15 R C 1.067 177.399 176.300 0.054 0.000 1.098 15 R CA 0.754 56.960 56.100 0.177 0.000 0.732 15 R CB -1.652 28.767 30.300 0.199 0.000 1.152 15 R HN 0.909 nan 8.270 nan 0.000 0.455 16 G N -2.701 106.159 108.800 0.100 0.000 2.176 16 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.253 16 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.253 16 G C 0.032 174.947 174.900 0.024 0.000 0.979 16 G CA 0.001 45.112 45.100 0.019 0.000 0.641 16 G HN 0.281 nan 8.290 nan 0.000 0.530 17 F N 0.598 120.655 119.950 0.179 0.000 2.467 17 F HA 0.516 5.041 4.527 -0.003 0.000 0.362 17 F C 0.596 176.518 175.800 0.204 0.000 1.090 17 F CA -1.020 57.057 58.000 0.128 0.000 1.202 17 F CB 0.508 39.546 39.000 0.063 0.000 1.113 17 F HN 0.145 nan 8.300 nan 0.000 0.541 18 Y N 7.215 127.634 120.300 0.198 0.000 2.535 18 Y HA 0.341 4.889 4.550 -0.004 0.000 0.349 18 Y C -2.319 173.599 175.900 0.031 0.000 0.992 18 Y CA -3.489 54.673 58.100 0.102 0.000 1.248 18 Y CB 0.251 38.709 38.460 -0.004 0.000 1.124 18 Y HN 0.308 nan 8.280 nan 0.000 0.520 19 P HA 0.155 nan 4.420 nan 0.000 0.287 19 P C -1.203 175.921 177.300 -0.293 0.000 1.281 19 P CA 0.040 62.998 63.100 -0.236 0.000 0.781 19 P CB 1.786 33.414 31.700 -0.120 0.000 0.903 20 V N 4.876 124.696 119.914 -0.156 0.000 2.444 20 V HA 0.175 4.293 4.120 -0.004 0.000 0.294 20 V C 0.431 176.523 176.094 -0.004 0.000 1.022 20 V CA -0.927 61.357 62.300 -0.026 0.000 0.850 20 V CB 2.076 34.033 31.823 0.222 0.000 0.992 20 V HN 0.263 nan 8.190 nan 0.000 0.426 21 V N 6.248 126.140 119.914 -0.035 0.000 2.508 21 V HA 0.355 4.472 4.120 -0.004 0.000 0.281 21 V C 0.048 176.158 176.094 0.027 0.000 1.041 21 V CA 0.048 62.328 62.300 -0.035 0.000 1.016 21 V CB 0.783 32.594 31.823 -0.020 0.000 0.984 21 V HN 0.563 nan 8.190 nan 0.000 0.478 22 I N 3.908 124.490 120.570 0.020 0.000 2.582 22 I HA 0.536 4.704 4.170 -0.004 0.000 0.292 22 I C -0.753 175.399 176.117 0.058 0.000 1.066 22 I CA -0.437 60.884 61.300 0.035 0.000 1.053 22 I CB 2.022 40.013 38.000 -0.016 0.000 1.241 22 I HN 0.656 nan 8.210 nan 0.000 0.421 23 D N 4.373 124.818 120.400 0.075 0.000 2.738 23 D HA 0.660 5.298 4.640 -0.004 0.000 0.237 23 D C -1.095 175.259 176.300 0.091 0.000 1.123 23 D CA -0.290 53.769 54.000 0.098 0.000 0.856 23 D CB 2.465 43.326 40.800 0.102 0.000 1.552 23 D HN 0.369 nan 8.370 nan 0.000 0.480 24 V N 0.207 120.182 119.914 0.101 0.000 2.864 24 V HA 0.798 4.916 4.120 -0.004 0.000 0.314 24 V C -0.776 175.357 176.094 0.064 0.000 1.073 24 V CA -0.748 61.585 62.300 0.054 0.000 0.956 24 V CB 1.999 33.811 31.823 -0.019 0.000 1.023 24 V HN 0.460 nan 8.190 nan 0.000 0.435 25 E N 2.108 122.324 120.200 0.027 0.000 2.195 25 E HA 0.727 5.074 4.350 -0.004 0.000 0.271 25 E C -0.166 176.400 176.600 -0.057 0.000 0.923 25 E CA -0.213 56.203 56.400 0.027 0.000 0.790 25 E CB 2.171 31.910 29.700 0.066 0.000 1.155 25 E HN 1.132 nan 8.360 nan 0.000 0.402 26 T N -2.579 111.921 114.554 -0.090 0.000 2.838 26 T HA 0.709 5.056 4.350 -0.004 0.000 0.292 26 T C -0.110 174.544 174.700 -0.076 0.000 1.113 26 T CA -0.739 61.257 62.100 -0.174 0.000 1.008 26 T CB 1.615 70.170 68.868 -0.521 0.000 1.259 26 T HN 0.246 nan 8.240 nan 0.000 0.520 27 A N -0.092 122.706 122.820 -0.036 0.000 2.708 27 A HA 0.816 5.134 4.320 -0.004 0.000 0.293 27 A C 0.873 178.437 177.584 -0.032 0.000 1.303 27 A CA 0.191 52.213 52.037 -0.026 0.000 0.949 27 A CB -1.009 17.985 19.000 -0.010 0.000 1.121 27 A HN 1.820 nan 8.150 nan 0.000 0.542 28 G N -2.071 106.679 108.800 -0.083 0.000 2.341 28 G HA2 0.317 4.275 3.960 -0.004 0.000 0.293 28 G HA3 0.317 4.275 3.960 -0.004 0.000 0.293 28 G C -0.442 174.460 174.900 0.004 0.000 1.298 28 G CA -0.600 44.435 45.100 -0.108 0.000 0.868 28 G HN 0.050 nan 8.290 nan 0.000 0.540 29 F N 0.326 120.482 119.950 0.344 0.000 2.731 29 F HA 0.379 4.904 4.527 -0.004 0.000 0.298 29 F C 1.301 177.313 175.800 0.354 0.000 1.106 29 F CA -0.393 57.889 58.000 0.469 0.000 1.329 29 F CB 0.537 39.718 39.000 0.300 0.000 1.100 29 F HN 0.293 nan 8.300 nan 0.000 0.592 30 N N 0.950 119.861 118.700 0.352 0.000 2.439 30 N HA 0.280 5.018 4.740 -0.004 0.000 0.249 30 N C 0.877 176.249 175.510 -0.230 0.000 1.003 30 N CA 0.277 53.370 53.050 0.071 0.000 0.942 30 N CB 1.573 40.110 38.487 0.084 0.000 1.115 30 N HN 0.105 nan 8.380 nan 0.000 0.505 31 A N 4.296 126.682 122.820 -0.723 0.000 2.067 31 A HA -0.063 4.255 4.320 -0.004 0.000 0.219 31 A C 1.849 179.111 177.584 -0.537 0.000 1.158 31 A CA 1.158 52.392 52.037 -1.338 0.000 0.661 31 A CB -0.026 18.163 19.000 -1.352 0.000 0.801 31 A HN 0.719 nan 8.150 nan 0.000 0.452 32 K N -0.840 119.392 120.400 -0.280 0.000 2.228 32 K HA -0.047 4.270 4.320 -0.004 0.000 0.202 32 K C 1.856 178.463 176.600 0.011 0.000 1.051 32 K CA 1.591 57.792 56.287 -0.145 0.000 0.960 32 K CB 0.019 32.460 32.500 -0.099 0.000 0.743 32 K HN 0.690 nan 8.250 nan 0.000 0.458 33 T N -2.216 112.386 114.554 0.080 0.000 2.964 33 T HA 0.087 4.434 4.350 -0.004 0.000 0.249 33 T C 0.285 175.128 174.700 0.239 0.000 1.000 33 T CA -0.370 61.845 62.100 0.193 0.000 0.992 33 T CB 0.224 69.153 68.868 0.101 0.000 1.087 33 T HN -0.185 nan 8.240 nan 0.000 0.489 34 D N 2.297 122.833 120.400 0.226 0.000 2.175 34 D HA 0.643 5.280 4.640 -0.004 0.000 0.248 34 D C -0.048 176.451 176.300 0.331 0.000 1.047 34 D CA -0.377 53.756 54.000 0.221 0.000 0.883 34 D CB 1.612 42.565 40.800 0.254 0.000 1.180 34 D HN 0.497 nan 8.370 nan 0.000 0.438 35 A N 1.579 124.465 122.820 0.109 0.000 2.498 35 A HA 0.222 4.539 4.320 -0.004 0.000 0.239 35 A C -0.096 177.614 177.584 0.210 0.000 1.068 35 A CA -0.279 51.817 52.037 0.098 0.000 0.766 35 A CB 0.132 19.078 19.000 -0.089 0.000 1.003 35 A HN 0.502 nan 8.150 nan 0.000 0.497 36 L N 2.570 123.948 121.223 0.259 0.000 2.290 36 L HA 0.424 4.762 4.340 -0.004 0.000 0.284 36 L C 0.386 177.304 176.870 0.078 0.000 1.078 36 L CA 0.344 55.272 54.840 0.146 0.000 0.815 36 L CB 0.552 42.713 42.059 0.171 0.000 1.162 36 L HN 0.726 nan 8.230 nan 0.000 0.435 37 L N 3.150 124.393 121.223 0.033 0.000 2.609 37 L HA 0.423 4.761 4.340 -0.004 0.000 0.230 37 L C 0.264 177.171 176.870 0.062 0.000 1.064 37 L CA 0.033 54.903 54.840 0.050 0.000 0.873 37 L CB 0.300 42.385 42.059 0.042 0.000 1.139 37 L HN 0.616 nan 8.230 nan 0.000 0.490 38 E N 0.156 120.375 120.200 0.031 0.000 2.390 38 E HA 0.542 4.889 4.350 -0.004 0.000 0.277 38 E C -1.464 175.141 176.600 0.008 0.000 0.939 38 E CA -0.500 55.901 56.400 0.002 0.000 0.769 38 E CB 3.659 33.377 29.700 0.028 0.000 1.251 38 E HN -0.076 nan 8.360 nan 0.000 0.450 39 I N 1.179 121.751 120.570 0.004 0.000 2.680 39 I HA 0.637 4.805 4.170 -0.004 0.000 0.291 39 I C -1.855 174.337 176.117 0.123 0.000 1.244 39 I CA -0.367 60.965 61.300 0.053 0.000 1.042 39 I CB 1.405 39.417 38.000 0.020 0.000 1.277 39 I HN 0.687 nan 8.210 nan 0.000 0.423 40 A N 5.542 128.449 122.820 0.146 0.000 2.413 40 A HA 1.007 5.325 4.320 -0.004 0.000 0.307 40 A C -1.342 176.324 177.584 0.136 0.000 1.087 40 A CA -0.308 51.838 52.037 0.182 0.000 0.750 40 A CB 1.857 20.966 19.000 0.182 0.000 1.296 40 A HN 1.053 nan 8.150 nan 0.000 0.423 41 A N 1.119 124.026 122.820 0.146 0.000 2.488 41 A HA 0.736 5.054 4.320 -0.004 0.000 0.298 41 A C -1.245 176.409 177.584 0.117 0.000 1.044 41 A CA -0.239 51.881 52.037 0.137 0.000 0.693 41 A CB 0.864 19.974 19.000 0.185 0.000 1.272 41 A HN 0.783 nan 8.150 nan 0.000 0.402 42 I N 2.766 123.390 120.570 0.090 0.000 2.468 42 I HA 0.307 4.474 4.170 -0.004 0.000 0.284 42 I C 0.619 176.765 176.117 0.048 0.000 1.038 42 I CA -0.487 60.855 61.300 0.069 0.000 1.083 42 I CB 2.367 40.397 38.000 0.048 0.000 1.223 42 I HN 0.819 nan 8.210 nan 0.000 0.443 43 T N 4.652 119.240 114.554 0.056 0.000 2.828 43 T HA 0.667 5.015 4.350 -0.004 0.000 0.290 43 T C -0.167 174.531 174.700 -0.004 0.000 1.019 43 T CA -0.478 61.615 62.100 -0.011 0.000 1.031 43 T CB 1.267 70.188 68.868 0.087 0.000 1.001 43 T HN 0.348 nan 8.240 nan 0.000 0.531 44 L N 0.815 121.998 121.223 -0.067 0.000 2.301 44 L HA 0.731 5.068 4.340 -0.004 0.000 0.264 44 L C -0.008 176.909 176.870 0.078 0.000 1.016 44 L CA -1.340 53.523 54.840 0.039 0.000 0.821 44 L CB 2.040 44.155 42.059 0.094 0.000 1.346 44 L HN 0.897 nan 8.230 nan 0.000 0.429 45 K N 0.839 121.309 120.400 0.117 0.000 2.512 45 K HA 0.680 4.998 4.320 -0.004 0.000 0.263 45 K C -1.476 175.201 176.600 0.129 0.000 0.966 45 K CA -0.855 55.511 56.287 0.131 0.000 0.851 45 K CB 2.885 35.458 32.500 0.122 0.000 1.395 45 K HN 0.499 nan 8.250 nan 0.000 0.440 46 M N 2.831 122.501 119.600 0.117 0.000 2.364 46 M HA 0.198 4.676 4.480 -0.004 0.000 0.334 46 M C -1.093 175.258 176.300 0.084 0.000 1.107 46 M CA -0.431 54.927 55.300 0.097 0.000 0.988 46 M CB 1.570 34.209 32.600 0.065 0.000 1.673 46 M HN 0.906 nan 8.290 nan 0.000 0.441 47 D N 2.404 122.861 120.400 0.095 0.000 2.478 47 D HA 0.117 4.755 4.640 -0.004 0.000 0.274 47 D C 0.613 176.937 176.300 0.040 0.000 1.234 47 D CA -0.135 53.918 54.000 0.087 0.000 1.069 47 D CB 0.299 41.182 40.800 0.139 0.000 1.113 47 D HN 0.640 nan 8.370 nan 0.000 0.571 48 E N -0.681 119.545 120.200 0.044 0.000 2.077 48 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 48 E C 1.906 178.483 176.600 -0.038 0.000 0.989 48 E CA 1.442 57.849 56.400 0.012 0.000 0.800 48 E CB -0.577 29.140 29.700 0.028 0.000 0.746 48 E HN 0.531 nan 8.360 nan 0.000 0.452 49 Q N -0.282 119.494 119.800 -0.040 0.000 2.436 49 Q HA 0.051 4.389 4.340 -0.004 0.000 0.209 49 Q C 0.694 176.385 176.000 -0.515 0.000 0.965 49 Q CA 0.690 56.372 55.803 -0.202 0.000 0.910 49 Q CB 0.130 28.845 28.738 -0.039 0.000 0.980 49 Q HN 0.560 nan 8.270 nan 0.000 0.491 50 G N 0.079 108.675 108.800 -0.339 0.000 2.141 50 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.231 50 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.231 50 G C -0.565 174.137 174.900 -0.330 0.000 0.984 50 G CA -0.268 44.636 45.100 -0.327 0.000 0.660 50 G HN 0.271 nan 8.290 nan 0.000 0.525 51 W N -0.482 120.835 121.300 0.029 0.000 2.261 51 W HA 0.695 5.354 4.660 -0.002 0.000 0.323 51 W C 0.506 177.042 176.519 0.028 0.000 1.243 51 W CA -1.232 56.126 57.345 0.022 0.000 1.210 51 W CB 0.735 30.207 29.460 0.020 0.000 1.149 51 W HN 0.141 nan 8.180 nan 0.000 0.562 52 L N 5.227 126.623 121.223 0.288 0.000 2.357 52 L HA 0.597 4.935 4.340 -0.004 0.000 0.273 52 L C 0.074 177.046 176.870 0.170 0.000 1.080 52 L CA -0.802 54.150 54.840 0.187 0.000 0.803 52 L CB 0.683 42.833 42.059 0.151 0.000 1.174 52 L HN 0.494 nan 8.230 nan 0.000 0.443 53 M N 2.561 122.251 119.600 0.150 0.000 2.603 53 M HA 0.573 5.051 4.480 -0.004 0.000 0.275 53 M C -2.857 173.510 176.300 0.112 0.000 1.226 53 M CA -1.830 53.542 55.300 0.121 0.000 0.870 53 M CB 1.636 34.300 32.600 0.107 0.000 1.716 53 M HN 0.155 nan 8.290 nan 0.000 0.482 54 P HA 0.193 nan 4.420 nan 0.000 0.268 54 P C -0.955 176.389 177.300 0.074 0.000 1.205 54 P CA 0.335 63.482 63.100 0.078 0.000 0.771 54 P CB 0.802 32.536 31.700 0.058 0.000 0.858 55 D N 0.914 121.359 120.400 0.075 0.000 3.013 55 D HA 0.071 4.709 4.640 -0.004 0.000 0.256 55 D C -0.261 176.084 176.300 0.075 0.000 1.573 55 D CA 1.005 55.054 54.000 0.081 0.000 1.197 55 D CB 0.095 40.957 40.800 0.102 0.000 1.041 55 D HN 0.183 nan 8.370 nan 0.000 0.304 56 T N 0.385 114.990 114.554 0.086 0.000 2.824 56 T HA 0.590 4.937 4.350 -0.004 0.000 0.280 56 T C -0.590 174.158 174.700 0.080 0.000 0.995 56 T CA -0.412 61.739 62.100 0.085 0.000 1.009 56 T CB 1.665 70.596 68.868 0.105 0.000 0.955 56 T HN -0.025 nan 8.240 nan 0.000 0.452 57 T N 4.078 118.671 114.554 0.065 0.000 2.823 57 T HA 0.673 5.020 4.350 -0.004 0.000 0.279 57 T C -0.491 174.248 174.700 0.064 0.000 0.998 57 T CA -0.595 61.539 62.100 0.058 0.000 0.994 57 T CB 0.555 69.440 68.868 0.029 0.000 0.960 57 T HN 0.320 nan 8.240 nan 0.000 0.448 58 L N 2.750 124.027 121.223 0.090 0.000 2.401 58 L HA 0.654 4.992 4.340 -0.004 0.000 0.266 58 L C -0.911 176.022 176.870 0.105 0.000 0.991 58 L CA -0.997 53.898 54.840 0.091 0.000 0.818 58 L CB 2.200 44.390 42.059 0.219 0.000 1.321 58 L HN 0.713 nan 8.230 nan 0.000 0.413 59 H N 1.925 120.855 119.070 -0.233 0.000 2.947 59 H HA 0.655 5.209 4.556 -0.004 0.000 0.354 59 H C -2.006 173.006 175.328 -0.526 0.000 1.085 59 H CA -0.592 55.317 56.048 -0.231 0.000 1.253 59 H CB 1.409 31.054 29.762 -0.195 0.000 1.757 59 H HN 0.308 nan 8.280 nan 0.000 0.523 60 F N 3.022 122.568 119.950 -0.673 0.000 2.574 60 F HA 0.291 4.816 4.527 -0.004 0.000 0.313 60 F C -0.394 175.039 175.800 -0.611 0.000 1.130 60 F CA -0.708 56.988 58.000 -0.508 0.000 0.936 60 F CB 1.659 40.532 39.000 -0.210 0.000 1.219 60 F HN 0.617 nan 8.300 nan 0.000 0.445 61 H N 1.549 120.532 119.070 -0.145 0.000 2.580 61 H HA 0.605 5.159 4.556 -0.004 0.000 0.322 61 H C -0.643 174.704 175.328 0.032 0.000 1.082 61 H CA -0.371 55.648 56.048 -0.048 0.000 1.383 61 H CB 1.204 30.949 29.762 -0.029 0.000 1.450 61 H HN 0.292 nan 8.280 nan 0.000 0.505 62 V N 3.207 123.200 119.914 0.130 0.000 2.513 62 V HA 0.150 4.268 4.120 -0.004 0.000 0.299 62 V C -0.074 176.069 176.094 0.081 0.000 1.035 62 V CA -1.045 61.307 62.300 0.087 0.000 0.889 62 V CB 1.470 33.325 31.823 0.054 0.000 0.988 62 V HN 0.865 nan 8.190 nan 0.000 0.440 63 E N 5.709 125.951 120.200 0.070 0.000 2.338 63 E HA 0.382 4.730 4.350 -0.004 0.000 0.272 63 E C -2.699 173.933 176.600 0.053 0.000 1.029 63 E CA -1.744 54.687 56.400 0.051 0.000 0.872 63 E CB 0.591 30.318 29.700 0.045 0.000 1.015 63 E HN 0.390 nan 8.360 nan 0.000 0.417 64 P HA -0.047 nan 4.420 nan 0.000 0.262 64 P C -0.739 176.537 177.300 -0.040 0.000 1.182 64 P CA 0.052 63.120 63.100 -0.053 0.000 0.761 64 P CB 0.044 31.671 31.700 -0.121 0.000 0.795 65 F N 2.063 122.025 119.950 0.019 0.000 2.450 65 F HA 0.254 4.779 4.527 -0.004 0.000 0.339 65 F C 0.052 175.857 175.800 0.009 0.000 1.146 65 F CA -1.256 56.751 58.000 0.012 0.000 1.267 65 F CB -0.281 38.725 39.000 0.010 0.000 1.178 65 F HN -0.011 nan 8.300 nan 0.000 0.585 66 V N 4.163 124.202 119.914 0.207 0.000 2.452 66 V HA 0.294 4.412 4.120 -0.004 0.000 0.286 66 V C 1.078 177.245 176.094 0.122 0.000 0.995 66 V CA 1.502 63.861 62.300 0.098 0.000 1.116 66 V CB -0.261 31.622 31.823 0.100 0.000 0.954 66 V HN 1.349 nan 8.190 nan 0.000 0.473 67 G N 3.980 112.752 108.800 -0.046 0.000 2.218 67 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.216 67 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.216 67 G C 0.466 175.259 174.900 -0.179 0.000 0.994 67 G CA 0.058 45.144 45.100 -0.024 0.000 0.637 67 G HN 1.459 nan 8.290 nan 0.000 0.505 68 A N 0.367 122.787 122.820 -0.667 0.000 2.520 68 A HA 0.509 4.827 4.320 -0.004 0.000 0.235 68 A C 0.545 177.915 177.584 -0.356 0.000 1.065 68 A CA 0.355 51.824 52.037 -0.946 0.000 0.764 68 A CB 0.158 18.134 19.000 -1.706 0.000 1.002 68 A HN 0.406 nan 8.150 nan 0.000 0.502 69 N N 0.211 118.800 118.700 -0.184 0.000 2.524 69 N HA 0.451 5.188 4.740 -0.004 0.000 0.283 69 N C -1.316 174.153 175.510 -0.069 0.000 1.142 69 N CA -0.254 52.748 53.050 -0.081 0.000 0.984 69 N CB 1.342 39.823 38.487 -0.010 0.000 1.155 69 N HN 0.368 nan 8.380 nan 0.000 0.467 70 L N 2.759 123.953 121.223 -0.048 0.000 2.345 70 L HA 0.214 4.552 4.340 -0.004 0.000 0.274 70 L C -0.349 176.513 176.870 -0.013 0.000 0.999 70 L CA -0.596 54.224 54.840 -0.034 0.000 0.849 70 L CB 1.170 43.204 42.059 -0.041 0.000 1.220 70 L HN 0.238 nan 8.230 nan 0.000 0.422 71 Q N 4.860 124.655 119.800 -0.008 0.000 2.293 71 Q HA 0.240 4.578 4.340 -0.004 0.000 0.263 71 Q C -1.610 174.389 176.000 -0.002 0.000 1.002 71 Q CA -1.797 54.005 55.803 -0.001 0.000 0.910 71 Q CB 0.955 29.688 28.738 -0.009 0.000 1.185 71 Q HN 0.305 nan 8.270 nan 0.000 0.401 72 P HA -0.218 nan 4.420 nan 0.000 0.215 72 P C 1.134 178.450 177.300 0.026 0.000 1.157 72 P CA 1.131 64.240 63.100 0.015 0.000 0.874 72 P CB 0.347 32.058 31.700 0.019 0.000 0.790 73 E N 0.020 120.239 120.200 0.031 0.000 2.204 73 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 73 E C 1.765 178.394 176.600 0.048 0.000 0.990 73 E CA 1.437 57.867 56.400 0.050 0.000 0.821 73 E CB -0.415 29.320 29.700 0.059 0.000 0.750 73 E HN 0.091 nan 8.360 nan 0.000 0.477 74 A N 1.269 124.081 122.820 -0.014 0.000 1.872 74 A HA -0.075 4.242 4.320 -0.004 0.000 0.214 74 A C 2.421 180.041 177.584 0.060 0.000 1.187 74 A CA 1.065 53.077 52.037 -0.040 0.000 0.614 74 A CB -0.649 18.274 19.000 -0.129 0.000 0.826 74 A HN 0.291 nan 8.150 nan 0.000 0.442 75 L N -0.670 120.574 121.223 0.034 0.000 2.131 75 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 75 L C 3.022 179.920 176.870 0.047 0.000 1.092 75 L CA 0.949 55.811 54.840 0.037 0.000 0.759 75 L CB -0.655 41.414 42.059 0.016 0.000 0.903 75 L HN 0.432 nan 8.230 nan 0.000 0.435 76 A N 0.084 122.940 122.820 0.060 0.000 1.902 76 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 76 A C 2.182 179.812 177.584 0.076 0.000 1.181 76 A CA 1.432 53.503 52.037 0.057 0.000 0.623 76 A CB -0.733 18.305 19.000 0.065 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 F N 2.419 122.358 119.950 -0.017 0.000 2.113 77 F HA -0.192 4.332 4.527 -0.004 0.000 0.297 77 F C 1.903 177.694 175.800 -0.015 0.000 1.103 77 F CA 2.068 60.060 58.000 -0.013 0.000 1.248 77 F CB -0.148 38.839 39.000 -0.021 0.000 0.999 77 F HN 0.457 nan 8.300 nan 0.000 0.475 78 N N -0.469 118.271 118.700 0.066 0.000 2.325 78 N HA 0.153 4.891 4.740 -0.004 0.000 0.182 78 N C 1.318 176.800 175.510 -0.046 0.000 1.088 78 N CA 0.817 53.854 53.050 -0.022 0.000 0.879 78 N CB -0.310 38.246 38.487 0.116 0.000 0.983 78 N HN 0.318 nan 8.380 nan 0.000 0.471 79 G N 0.296 109.078 108.800 -0.029 0.000 2.198 79 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.260 79 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.260 79 G C -0.373 174.522 174.900 -0.008 0.000 1.025 79 G CA 0.335 45.418 45.100 -0.029 0.000 0.769 79 G HN 0.425 nan 8.290 nan 0.000 0.507 80 I N 0.346 120.924 120.570 0.012 0.000 2.353 80 I HA 0.316 4.484 4.170 -0.004 0.000 0.293 80 I C -0.325 175.798 176.117 0.010 0.000 0.992 80 I CA -0.717 60.596 61.300 0.022 0.000 1.268 80 I CB 1.534 39.562 38.000 0.047 0.000 1.387 80 I HN -0.009 nan 8.210 nan 0.000 0.478 81 D N 8.693 129.093 120.400 -0.000 0.000 2.454 81 D HA 0.278 4.916 4.640 -0.004 0.000 0.225 81 D C -1.827 174.467 176.300 -0.009 0.000 1.081 81 D CA -2.258 51.738 54.000 -0.007 0.000 0.864 81 D CB 1.747 42.538 40.800 -0.015 0.000 1.040 81 D HN 0.160 nan 8.370 nan 0.000 0.517 82 P HA -0.041 nan 4.420 nan 0.000 0.217 82 P C 0.479 177.770 177.300 -0.014 0.000 1.150 82 P CA 1.018 64.114 63.100 -0.008 0.000 0.832 82 P CB 0.229 31.920 31.700 -0.016 0.000 0.787 83 N N -1.011 117.678 118.700 -0.018 0.000 2.521 83 N HA -0.054 4.684 4.740 -0.004 0.000 0.188 83 N C 0.320 175.819 175.510 -0.019 0.000 1.146 83 N CA -0.098 52.941 53.050 -0.019 0.000 0.893 83 N CB -0.363 38.113 38.487 -0.019 0.000 0.975 83 N HN 0.105 nan 8.380 nan 0.000 0.451 84 D N 1.121 121.508 120.400 -0.022 0.000 2.401 84 D HA 0.038 4.675 4.640 -0.004 0.000 0.254 84 D C -1.635 174.647 176.300 -0.030 0.000 1.192 84 D CA -1.996 51.987 54.000 -0.027 0.000 0.885 84 D CB 1.213 41.992 40.800 -0.034 0.000 1.147 84 D HN 0.089 nan 8.370 nan 0.000 0.478 85 P HA 0.039 nan 4.420 nan 0.000 0.236 85 P C 0.243 177.524 177.300 -0.032 0.000 1.177 85 P CA 0.292 63.378 63.100 -0.024 0.000 0.773 85 P CB 0.415 32.105 31.700 -0.017 0.000 0.878 86 D N 0.140 120.515 120.400 -0.042 0.000 2.561 86 D HA 0.041 4.679 4.640 -0.004 0.000 0.232 86 D C 1.257 177.506 176.300 -0.085 0.000 1.198 86 D CA -0.011 53.959 54.000 -0.050 0.000 0.826 86 D CB -0.097 40.678 40.800 -0.042 0.000 0.992 86 D HN 0.167 nan 8.370 nan 0.000 0.490 87 R N -1.506 118.928 120.500 -0.111 0.000 2.365 87 R HA 0.295 4.633 4.340 -0.004 0.000 0.223 87 R C 1.301 177.463 176.300 -0.230 0.000 0.899 87 R CA 0.416 56.380 56.100 -0.227 0.000 1.059 87 R CB -0.024 30.128 30.300 -0.247 0.000 1.086 87 R HN -0.018 nan 8.270 nan 0.000 0.522 88 G N 1.346 110.094 108.800 -0.088 0.000 2.221 88 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.265 88 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.265 88 G C 0.282 175.209 174.900 0.044 0.000 1.041 88 G CA 0.160 45.251 45.100 -0.016 0.000 0.807 88 G HN 0.691 nan 8.290 nan 0.000 0.502 89 A N -0.732 122.112 122.820 0.040 0.000 2.477 89 A HA 0.677 4.995 4.320 -0.004 0.000 0.246 89 A C 1.046 178.687 177.584 0.095 0.000 1.078 89 A CA 0.524 52.620 52.037 0.100 0.000 0.770 89 A CB 0.597 19.641 19.000 0.073 0.000 1.011 89 A HN 1.970 nan 8.150 nan 0.000 0.494 90 V N 0.983 120.972 119.914 0.126 0.000 3.267 90 V HA 0.847 4.964 4.120 -0.004 0.000 0.317 90 V C 0.523 176.658 176.094 0.069 0.000 1.131 90 V CA -0.175 62.188 62.300 0.105 0.000 1.031 90 V CB 1.144 33.059 31.823 0.153 0.000 1.159 90 V HN 1.349 nan 8.190 nan 0.000 0.454 91 S N -0.465 115.267 115.700 0.053 0.000 2.603 91 S HA 0.280 4.747 4.470 -0.004 0.000 0.268 91 S C 0.759 175.368 174.600 0.015 0.000 1.317 91 S CA 0.340 58.570 58.200 0.050 0.000 1.012 91 S CB 0.736 63.975 63.200 0.065 0.000 0.926 91 S HN 0.832 nan 8.310 nan 0.000 0.539 92 E N 0.146 120.363 120.200 0.029 0.000 2.085 92 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 92 E C 1.581 178.132 176.600 -0.081 0.000 0.994 92 E CA 1.662 58.046 56.400 -0.027 0.000 0.801 92 E CB -0.338 29.369 29.700 0.012 0.000 0.743 92 E HN 0.850 nan 8.360 nan 0.000 0.453 93 Y N 1.595 121.827 120.300 -0.113 0.000 2.128 93 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 93 Y C 2.300 178.113 175.900 -0.146 0.000 1.154 93 Y CA 2.077 60.106 58.100 -0.118 0.000 1.149 93 Y CB 0.023 38.435 38.460 -0.080 0.000 0.976 93 Y HN -0.009 nan 8.280 nan 0.000 0.505 94 E N -0.140 120.083 120.200 0.038 0.000 2.072 94 E HA -0.191 4.157 4.350 -0.004 0.000 0.191 94 E C 2.290 178.658 176.600 -0.388 0.000 0.985 94 E CA 1.017 57.380 56.400 -0.061 0.000 0.801 94 E CB -0.318 29.403 29.700 0.035 0.000 0.750 94 E HN 0.568 nan 8.360 nan 0.000 0.452 95 A N 0.860 123.347 122.820 -0.554 0.000 1.877 95 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 95 A C 2.163 179.204 177.584 -0.905 0.000 1.186 95 A CA 1.106 52.450 52.037 -1.156 0.000 0.620 95 A CB -0.577 17.988 19.000 -0.726 0.000 0.822 95 A HN 0.304 nan 8.150 nan 0.000 0.443 96 L N -1.744 119.085 121.223 -0.656 0.000 2.179 96 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 96 L C 2.648 179.005 176.870 -0.855 0.000 1.096 96 L CA 1.085 55.438 54.840 -0.812 0.000 0.779 96 L CB -0.582 40.964 42.059 -0.854 0.000 0.922 96 L HN 0.591 nan 8.230 nan 0.000 0.443 97 H N 0.402 119.027 119.070 -0.741 0.000 2.389 97 H HA -0.138 4.415 4.556 -0.004 0.000 0.299 97 H C 1.937 177.101 175.328 -0.272 0.000 1.081 97 H CA 1.325 57.039 56.048 -0.557 0.000 1.345 97 H CB 0.515 29.845 29.762 -0.720 0.000 1.393 97 H HN 0.267 nan 8.280 nan 0.000 0.520 98 E N 0.619 120.725 120.200 -0.157 0.000 2.107 98 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 98 E C 2.628 179.239 176.600 0.018 0.000 0.982 98 E CA 0.438 56.833 56.400 -0.008 0.000 0.809 98 E CB -0.033 29.726 29.700 0.099 0.000 0.756 98 E HN 0.554 nan 8.360 nan 0.000 0.459 99 I N 0.233 120.760 120.570 -0.072 0.000 2.179 99 I HA -0.244 3.923 4.170 -0.004 0.000 0.242 99 I C 2.297 178.579 176.117 0.276 0.000 1.088 99 I CA 1.116 62.478 61.300 0.103 0.000 1.357 99 I CB -0.354 37.669 38.000 0.038 0.000 1.051 99 I HN 0.045 nan 8.210 nan 0.000 0.409 100 F N 0.949 120.881 119.950 -0.030 0.000 2.269 100 F HA -0.222 4.303 4.527 -0.003 0.000 0.301 100 F C 2.662 178.403 175.800 -0.098 0.000 1.082 100 F CA 0.643 58.619 58.000 -0.039 0.000 1.360 100 F CB -0.189 38.745 39.000 -0.111 0.000 1.041 100 F HN 0.087 nan 8.300 nan 0.000 0.512 101 K N 0.914 121.342 120.400 0.046 0.000 2.031 101 K HA -0.117 4.201 4.320 -0.004 0.000 0.205 101 K C 1.922 178.545 176.600 0.038 0.000 1.049 101 K CA 1.206 57.483 56.287 -0.018 0.000 0.939 101 K CB -0.211 32.260 32.500 -0.047 0.000 0.717 101 K HN 0.034 nan 8.250 nan 0.000 0.438 102 V N 1.104 121.072 119.914 0.089 0.000 2.343 102 V HA -0.215 3.903 4.120 -0.004 0.000 0.247 102 V C 2.375 178.537 176.094 0.113 0.000 1.051 102 V CA 1.448 63.812 62.300 0.108 0.000 1.036 102 V CB -0.116 31.795 31.823 0.147 0.000 0.654 102 V HN 0.173 nan 8.190 nan 0.000 0.451 103 V N -0.429 119.572 119.914 0.145 0.000 2.358 103 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 103 V C 2.571 178.632 176.094 -0.056 0.000 1.047 103 V CA 2.099 64.486 62.300 0.144 0.000 1.035 103 V CB -0.731 31.172 31.823 0.134 0.000 0.658 103 V HN 0.428 nan 8.190 nan 0.000 0.452 104 R N -0.229 120.227 120.500 -0.073 0.000 2.105 104 R HA -0.183 4.155 4.340 -0.004 0.000 0.239 104 R C 2.521 178.731 176.300 -0.149 0.000 1.135 104 R CA 1.378 57.397 56.100 -0.135 0.000 0.967 104 R CB -0.208 30.035 30.300 -0.095 0.000 0.861 104 R HN 0.282 nan 8.270 nan 0.000 0.442 105 K N -0.185 120.159 120.400 -0.093 0.000 2.025 105 K HA -0.073 4.245 4.320 -0.004 0.000 0.207 105 K C 1.934 178.446 176.600 -0.148 0.000 1.049 105 K CA 1.687 57.925 56.287 -0.083 0.000 0.933 105 K CB -0.561 31.927 32.500 -0.020 0.000 0.714 105 K HN 0.291 nan 8.250 nan 0.000 0.438 106 G N 1.610 110.298 108.800 -0.187 0.000 2.440 106 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 106 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 106 G C 1.789 176.205 174.900 -0.808 0.000 1.154 106 G CA 0.871 45.760 45.100 -0.351 0.000 0.767 106 G HN 0.301 nan 8.290 nan 0.000 0.552 107 I N 0.277 120.283 120.570 -0.941 0.000 2.151 107 I HA -0.222 3.946 4.170 -0.004 0.000 0.243 107 I C 2.866 178.768 176.117 -0.359 0.000 1.080 107 I CA 1.541 62.409 61.300 -0.720 0.000 1.339 107 I CB -0.132 37.604 38.000 -0.440 0.000 1.039 107 I HN 0.154 nan 8.210 nan 0.000 0.409 108 K N 0.572 120.820 120.400 -0.254 0.000 2.062 108 K HA -0.028 4.290 4.320 -0.004 0.000 0.205 108 K C 2.158 178.689 176.600 -0.115 0.000 1.051 108 K CA 1.292 57.490 56.287 -0.149 0.000 0.941 108 K CB -0.230 32.204 32.500 -0.109 0.000 0.719 108 K HN 0.269 nan 8.250 nan 0.000 0.440 109 A N 1.021 123.770 122.820 -0.118 0.000 2.121 109 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 109 A C 1.982 179.541 177.584 -0.042 0.000 1.154 109 A CA 1.788 53.787 52.037 -0.062 0.000 0.679 109 A CB -0.354 18.622 19.000 -0.039 0.000 0.795 109 A HN 0.356 nan 8.150 nan 0.000 0.458 110 S N -2.952 112.704 115.700 -0.074 0.000 2.511 110 S HA 0.410 4.878 4.470 -0.004 0.000 0.214 110 S C 1.384 175.984 174.600 -0.001 0.000 0.997 110 S CA 1.072 59.270 58.200 -0.003 0.000 0.908 110 S CB 0.080 63.319 63.200 0.065 0.000 0.803 110 S HN 1.818 nan 8.310 nan 0.000 0.504 111 G N 0.490 109.265 108.800 -0.042 0.000 2.157 111 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.248 111 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.248 111 G C 0.332 175.217 174.900 -0.026 0.000 0.979 111 G CA -0.118 44.965 45.100 -0.029 0.000 0.650 111 G HN 0.639 nan 8.290 nan 0.000 0.529 112 c N 0.825 119.403 118.600 -0.036 0.000 2.640 112 c HA 0.509 5.077 4.570 -0.004 0.000 0.330 112 c C 1.805 175.851 174.090 -0.075 0.000 1.416 112 c CA 0.376 56.695 56.329 -0.016 0.000 2.396 112 c CB 0.788 43.330 42.510 0.053 0.000 2.330 112 c HN 0.736 nan 8.230 nan 0.000 0.704 113 N N -0.347 118.303 118.700 -0.084 0.000 2.145 113 N HA 0.119 4.857 4.740 -0.004 0.000 0.219 113 N C -0.228 175.202 175.510 -0.134 0.000 1.266 113 N CA -0.187 52.794 53.050 -0.115 0.000 0.902 113 N CB 0.743 39.159 38.487 -0.119 0.000 1.078 113 N HN 0.876 nan 8.380 nan 0.000 0.513 114 R N -0.818 119.613 120.500 -0.115 0.000 2.774 114 R HA 0.713 5.050 4.340 -0.004 0.000 0.279 114 R C -1.811 174.487 176.300 -0.004 0.000 1.022 114 R CA -0.829 55.209 56.100 -0.104 0.000 0.855 114 R CB 0.417 30.652 30.300 -0.109 0.000 1.279 114 R HN 0.032 nan 8.270 nan 0.000 0.485 115 A N 0.960 123.704 122.820 -0.126 0.000 2.320 115 A HA 0.845 5.163 4.320 -0.004 0.000 0.334 115 A C -0.900 176.614 177.584 -0.116 0.000 1.147 115 A CA -0.885 51.013 52.037 -0.231 0.000 0.820 115 A CB 1.025 19.490 19.000 -0.891 0.000 1.218 115 A HN 0.681 nan 8.150 nan 0.000 0.482 116 I N 1.422 121.903 120.570 -0.148 0.000 2.582 116 I HA 0.429 4.597 4.170 -0.004 0.000 0.292 116 I C -0.369 175.688 176.117 -0.101 0.000 1.066 116 I CA -0.932 60.201 61.300 -0.278 0.000 1.053 116 I CB 1.730 39.066 38.000 -1.106 0.000 1.241 116 I HN 0.854 nan 8.210 nan 0.000 0.421 117 M N 7.805 127.436 119.600 0.052 0.000 2.188 117 M HA 0.358 4.836 4.480 -0.004 0.000 0.354 117 M C -1.563 174.624 176.300 -0.188 0.000 1.342 117 M CA -0.242 55.076 55.300 0.031 0.000 1.117 117 M CB 0.802 33.411 32.600 0.015 0.000 1.670 117 M HN 0.381 nan 8.290 nan 0.000 0.466 118 V N 5.524 125.323 119.914 -0.193 0.000 2.394 118 V HA 0.879 4.997 4.120 -0.004 0.000 0.282 118 V C -0.010 176.010 176.094 -0.122 0.000 1.031 118 V CA -0.375 61.763 62.300 -0.270 0.000 0.881 118 V CB 0.604 32.084 31.823 -0.571 0.000 0.982 118 V HN 0.998 nan 8.190 nan 0.000 0.451 119 A N 3.314 126.100 122.820 -0.057 0.000 2.601 119 A HA 0.692 5.009 4.320 -0.004 0.000 0.291 119 A C -1.511 176.122 177.584 0.082 0.000 1.075 119 A CA -0.699 51.361 52.037 0.039 0.000 0.671 119 A CB 1.258 20.297 19.000 0.065 0.000 1.277 119 A HN 0.887 nan 8.150 nan 0.000 0.417 120 H N 1.818 120.915 119.070 0.045 0.000 2.594 120 H HA 0.455 5.009 4.556 -0.004 0.000 0.304 120 H C -0.023 175.334 175.328 0.049 0.000 1.068 120 H CA 0.509 56.582 56.048 0.043 0.000 1.308 120 H CB 0.222 30.011 29.762 0.045 0.000 1.409 120 H HN 0.612 nan 8.280 nan 0.000 0.460 121 N N 3.277 121.847 118.700 -0.217 0.000 2.696 121 N HA -0.201 4.537 4.740 -0.004 0.000 0.256 121 N C 0.775 176.322 175.510 0.063 0.000 1.031 121 N CA 0.740 53.749 53.050 -0.069 0.000 0.730 121 N CB -1.102 37.374 38.487 -0.019 0.000 0.894 121 N HN 0.790 nan 8.380 nan 0.000 0.544 122 A N 0.627 123.465 122.820 0.029 0.000 2.024 122 A HA -0.225 4.093 4.320 -0.004 0.000 0.220 122 A C 2.073 179.735 177.584 0.129 0.000 1.164 122 A CA 1.790 53.868 52.037 0.068 0.000 0.643 122 A CB -0.316 18.679 19.000 -0.009 0.000 0.806 122 A HN 0.716 nan 8.150 nan 0.000 0.451 123 N N -1.317 117.449 118.700 0.110 0.000 2.149 123 N HA -0.213 4.524 4.740 -0.004 0.000 0.188 123 N C 1.665 177.319 175.510 0.240 0.000 1.019 123 N CA 1.672 54.805 53.050 0.138 0.000 0.857 123 N CB -0.255 38.289 38.487 0.095 0.000 0.997 123 N HN 0.485 nan 8.380 nan 0.000 0.426 124 F N 2.015 122.055 119.950 0.150 0.000 2.046 124 F HA -0.187 4.337 4.527 -0.004 0.000 0.297 124 F C 1.669 177.654 175.800 0.308 0.000 1.123 124 F CA 2.198 60.344 58.000 0.244 0.000 1.199 124 F CB -0.533 38.588 39.000 0.202 0.000 0.972 124 F HN 0.069 nan 8.300 nan 0.000 0.474 125 D N -1.595 119.029 120.400 0.373 0.000 2.144 125 D HA -0.217 4.421 4.640 -0.004 0.000 0.199 125 D C 2.240 178.611 176.300 0.120 0.000 0.984 125 D CA 1.469 55.596 54.000 0.213 0.000 0.834 125 D CB -0.488 40.430 40.800 0.197 0.000 0.955 125 D HN 0.421 nan 8.370 nan 0.000 0.465 126 H N 0.683 119.773 119.070 0.034 0.000 2.321 126 H HA -0.111 4.442 4.556 -0.004 0.000 0.300 126 H C 2.027 177.339 175.328 -0.028 0.000 1.087 126 H CA 1.891 57.921 56.048 -0.030 0.000 1.319 126 H CB 0.121 29.870 29.762 -0.022 0.000 1.379 126 H HN 0.207 nan 8.280 nan 0.000 0.501 127 S N -0.101 115.644 115.700 0.076 0.000 2.382 127 S HA -0.149 4.318 4.470 -0.004 0.000 0.228 127 S C 2.173 176.649 174.600 -0.207 0.000 1.027 127 S CA 1.161 59.319 58.200 -0.069 0.000 0.991 127 S CB -1.030 62.110 63.200 -0.099 0.000 0.823 127 S HN 0.287 nan 8.310 nan 0.000 0.469 128 F N 1.268 121.085 119.950 -0.221 0.000 2.146 128 F HA 0.179 4.703 4.527 -0.004 0.000 0.298 128 F C 2.719 178.412 175.800 -0.178 0.000 1.096 128 F CA 1.474 59.346 58.000 -0.213 0.000 1.275 128 F CB -0.369 38.472 39.000 -0.266 0.000 1.008 128 F HN 0.184 nan 8.300 nan 0.000 0.480 129 M N -0.704 118.882 119.600 -0.023 0.000 2.175 129 M HA -0.215 4.262 4.480 -0.004 0.000 0.264 129 M C 1.954 178.173 176.300 -0.136 0.000 1.063 129 M CA 1.397 56.634 55.300 -0.106 0.000 1.119 129 M CB -0.022 32.464 32.600 -0.190 0.000 1.377 129 M HN 0.102 nan 8.290 nan 0.000 0.415 130 M N -0.514 118.962 119.600 -0.207 0.000 2.254 130 M HA -0.035 4.442 4.480 -0.004 0.000 0.265 130 M C 2.322 178.546 176.300 -0.126 0.000 1.066 130 M CA 1.420 56.617 55.300 -0.171 0.000 1.123 130 M CB -1.366 31.095 32.600 -0.232 0.000 1.388 130 M HN 0.373 nan 8.290 nan 0.000 0.425 131 A N 0.265 122.988 122.820 -0.162 0.000 1.929 131 A HA 0.108 4.425 4.320 -0.004 0.000 0.216 131 A C 2.425 179.899 177.584 -0.184 0.000 1.176 131 A CA 1.705 53.629 52.037 -0.188 0.000 0.628 131 A CB -0.678 18.163 19.000 -0.265 0.000 0.816 131 A HN 0.438 nan 8.150 nan 0.000 0.444 132 A N 0.061 122.798 122.820 -0.138 0.000 1.855 132 A HA 0.206 4.523 4.320 -0.004 0.000 0.215 132 A C 2.528 180.044 177.584 -0.113 0.000 1.191 132 A CA 1.975 53.938 52.037 -0.124 0.000 0.613 132 A CB -1.123 17.830 19.000 -0.078 0.000 0.829 132 A HN 1.013 nan 8.150 nan 0.000 0.442 133 A N -0.462 122.307 122.820 -0.085 0.000 1.883 133 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 133 A C 2.086 179.664 177.584 -0.010 0.000 1.186 133 A CA 1.935 53.956 52.037 -0.026 0.000 0.624 133 A CB -0.582 18.496 19.000 0.130 0.000 0.822 133 A HN 0.558 nan 8.150 nan 0.000 0.444 134 E N 0.168 120.346 120.200 -0.037 0.000 2.058 134 E HA -0.232 4.116 4.350 -0.004 0.000 0.194 134 E C 2.270 178.832 176.600 -0.064 0.000 0.997 134 E CA 1.446 57.819 56.400 -0.045 0.000 0.801 134 E CB -0.244 29.413 29.700 -0.072 0.000 0.746 134 E HN 0.636 nan 8.360 nan 0.000 0.450 135 R N -0.258 120.172 120.500 -0.118 0.000 2.081 135 R HA -0.049 4.289 4.340 -0.004 0.000 0.235 135 R C 2.239 178.503 176.300 -0.059 0.000 1.131 135 R CA 1.108 57.123 56.100 -0.141 0.000 0.960 135 R CB -0.271 29.860 30.300 -0.282 0.000 0.856 135 R HN 0.101 nan 8.270 nan 0.000 0.436 136 A N 0.536 123.344 122.820 -0.020 0.000 2.235 136 A HA 0.024 4.342 4.320 -0.004 0.000 0.208 136 A C 0.651 178.308 177.584 0.122 0.000 1.172 136 A CA 0.336 52.419 52.037 0.077 0.000 0.786 136 A CB -0.012 19.048 19.000 0.101 0.000 0.804 136 A HN 0.232 nan 8.150 nan 0.000 0.479 137 S N -1.821 113.915 115.700 0.060 0.000 3.614 137 S HA -0.143 4.325 4.470 -0.004 0.000 0.360 137 S C -0.055 174.617 174.600 0.120 0.000 1.023 137 S CA 0.466 58.708 58.200 0.070 0.000 1.114 137 S CB -1.557 61.677 63.200 0.056 0.000 0.907 137 S HN 0.446 nan 8.310 nan 0.000 0.470 138 L N 1.864 123.159 121.223 0.118 0.000 2.410 138 L HA 0.325 4.663 4.340 -0.004 0.000 0.273 138 L C 0.693 177.649 176.870 0.142 0.000 1.144 138 L CA 0.931 55.857 54.840 0.143 0.000 0.863 138 L CB 0.429 42.555 42.059 0.112 0.000 1.140 138 L HN 0.189 nan 8.230 nan 0.000 0.463 139 K N 4.103 124.586 120.400 0.139 0.000 2.095 139 K HA 0.562 4.880 4.320 -0.004 0.000 0.252 139 K C 0.218 176.868 176.600 0.083 0.000 0.977 139 K CA -0.823 55.521 56.287 0.095 0.000 0.900 139 K CB 0.947 33.495 32.500 0.081 0.000 1.060 139 K HN 0.313 nan 8.250 nan 0.000 0.449 140 R N 0.402 120.918 120.500 0.026 0.000 3.774 140 R HA -0.175 4.163 4.340 -0.004 0.000 0.320 140 R C -0.355 175.882 176.300 -0.106 0.000 1.175 140 R CA 0.157 56.241 56.100 -0.027 0.000 0.849 140 R CB -1.810 28.482 30.300 -0.013 0.000 1.365 140 R HN 0.660 nan 8.270 nan 0.000 0.502 141 N N 1.593 120.223 118.700 -0.118 0.000 2.414 141 N HA -0.011 4.726 4.740 -0.004 0.000 0.268 141 N C -1.204 174.072 175.510 -0.391 0.000 1.286 141 N CA -1.168 51.629 53.050 -0.422 0.000 0.896 141 N CB 0.851 39.239 38.487 -0.165 0.000 1.093 141 N HN 0.081 nan 8.380 nan 0.000 0.480 142 P HA 0.063 nan 4.420 nan 0.000 0.249 142 P C -0.261 176.809 177.300 -0.383 0.000 1.229 142 P CA 0.236 63.090 63.100 -0.411 0.000 0.788 142 P CB 0.046 31.463 31.700 -0.472 0.000 1.072 143 F N 0.371 120.152 119.950 -0.282 0.000 2.375 143 F HA 0.215 4.741 4.527 -0.003 0.000 0.333 143 F C 1.636 177.425 175.800 -0.018 0.000 1.104 143 F CA -0.599 57.334 58.000 -0.113 0.000 1.149 143 F CB 0.130 39.062 39.000 -0.113 0.000 1.190 143 F HN -0.052 nan 8.300 nan 0.000 0.533 144 H N 5.546 124.700 119.070 0.140 0.000 2.964 144 H HA 0.027 4.581 4.556 -0.004 0.000 0.328 144 H C -1.604 173.784 175.328 0.100 0.000 1.030 144 H CA -1.323 54.749 56.048 0.039 0.000 1.445 144 H CB 1.356 31.078 29.762 -0.067 0.000 1.449 144 H HN 0.314 nan 8.280 nan 0.000 0.581 145 P HA -0.090 nan 4.420 nan 0.000 0.226 145 P C 0.439 178.051 177.300 0.521 0.000 1.153 145 P CA 1.065 64.336 63.100 0.285 0.000 0.777 145 P CB 0.004 31.819 31.700 0.191 0.000 0.794 146 F N -3.322 116.873 119.950 0.408 0.000 2.897 146 F HA 0.595 5.120 4.527 -0.004 0.000 0.377 146 F C 0.402 176.051 175.800 -0.253 0.000 0.917 146 F CA -0.793 57.236 58.000 0.047 0.000 1.079 146 F CB -0.555 38.498 39.000 0.089 0.000 1.068 146 F HN -0.202 nan 8.300 nan 0.000 0.581 147 A N 2.004 124.364 122.820 -0.768 0.000 2.340 147 A HA 0.720 5.038 4.320 -0.004 0.000 0.268 147 A C 0.203 177.362 177.584 -0.708 0.000 1.100 147 A CA 0.548 52.062 52.037 -0.871 0.000 0.803 147 A CB 0.036 18.144 19.000 -1.486 0.000 1.043 147 A HN 0.568 nan 8.150 nan 0.000 0.488 148 T N -1.588 112.642 114.554 -0.540 0.000 2.868 148 T HA 0.619 4.966 4.350 -0.004 0.000 0.306 148 T C -0.778 173.755 174.700 -0.279 0.000 1.224 148 T CA -0.498 61.328 62.100 -0.456 0.000 1.012 148 T CB 0.861 69.551 68.868 -0.296 0.000 1.221 148 T HN 0.361 nan 8.240 nan 0.000 0.499 149 F N 1.585 121.329 119.950 -0.345 0.000 2.309 149 F HA 0.303 4.827 4.527 -0.005 0.000 0.366 149 F C 0.417 176.083 175.800 -0.223 0.000 1.104 149 F CA -1.056 56.758 58.000 -0.310 0.000 1.179 149 F CB 0.766 39.495 39.000 -0.452 0.000 1.437 149 F HN 0.653 nan 8.300 nan 0.000 0.528 150 D N 2.452 122.867 120.400 0.025 0.000 2.336 150 D HA 0.026 4.664 4.640 -0.004 0.000 0.249 150 D C 1.296 177.573 176.300 -0.039 0.000 1.213 150 D CA -0.189 53.788 54.000 -0.038 0.000 0.870 150 D CB 1.331 42.089 40.800 -0.070 0.000 1.076 150 D HN 0.530 nan 8.370 nan 0.000 0.483 151 T N 1.224 115.771 114.554 -0.011 0.000 3.007 151 T HA -0.055 4.292 4.350 -0.004 0.000 0.270 151 T C 1.806 176.482 174.700 -0.040 0.000 1.107 151 T CA 0.657 62.804 62.100 0.078 0.000 1.118 151 T CB -0.106 68.915 68.868 0.254 0.000 0.889 151 T HN 0.334 nan 8.240 nan 0.000 0.506 152 A N 1.825 124.423 122.820 -0.371 0.000 1.898 152 A HA 0.381 4.699 4.320 -0.004 0.000 0.216 152 A C 2.799 180.292 177.584 -0.151 0.000 1.181 152 A CA 1.576 53.360 52.037 -0.422 0.000 0.620 152 A CB -1.338 17.293 19.000 -0.616 0.000 0.819 152 A HN 0.679 nan 8.150 nan 0.000 0.442 153 A N -0.620 122.123 122.820 -0.128 0.000 1.873 153 A HA 0.044 4.362 4.320 -0.004 0.000 0.215 153 A C 1.982 179.524 177.584 -0.071 0.000 1.186 153 A CA 1.574 53.561 52.037 -0.084 0.000 0.616 153 A CB -0.528 18.427 19.000 -0.075 0.000 0.823 153 A HN 0.365 nan 8.150 nan 0.000 0.442 154 L N -0.271 120.916 121.223 -0.060 0.000 2.042 154 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 154 L C 2.940 179.784 176.870 -0.044 0.000 1.076 154 L CA 2.012 56.815 54.840 -0.062 0.000 0.749 154 L CB -1.443 40.604 42.059 -0.019 0.000 0.893 154 L HN 0.426 nan 8.230 nan 0.000 0.432 155 A N -0.803 122.016 122.820 -0.003 0.000 2.015 155 A HA 0.002 4.319 4.320 -0.004 0.000 0.219 155 A C 2.404 179.984 177.584 -0.007 0.000 1.163 155 A CA 1.282 53.328 52.037 0.015 0.000 0.646 155 A CB -1.023 18.022 19.000 0.076 0.000 0.806 155 A HN 0.437 nan 8.150 nan 0.000 0.448 156 G N -0.153 108.634 108.800 -0.023 0.000 2.408 156 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.217 156 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.217 156 G C 1.461 176.338 174.900 -0.038 0.000 1.150 156 G CA 1.221 46.303 45.100 -0.029 0.000 0.776 156 G HN 0.473 nan 8.290 nan 0.000 0.542 157 L N 1.028 122.217 121.223 -0.057 0.000 2.034 157 L HA 0.353 4.691 4.340 -0.004 0.000 0.203 157 L C 2.994 179.827 176.870 -0.062 0.000 1.074 157 L CA 2.194 56.989 54.840 -0.075 0.000 0.748 157 L CB -0.727 41.257 42.059 -0.125 0.000 0.905 157 L HN 0.176 nan 8.230 nan 0.000 0.439 158 A N -1.126 121.658 122.820 -0.061 0.000 1.968 158 A HA 0.012 4.330 4.320 -0.004 0.000 0.217 158 A C 1.974 179.554 177.584 -0.008 0.000 1.169 158 A CA 1.917 53.933 52.037 -0.034 0.000 0.638 158 A CB -0.422 18.557 19.000 -0.036 0.000 0.812 158 A HN 0.506 nan 8.150 nan 0.000 0.446 159 L N -2.907 118.310 121.223 -0.009 0.000 2.993 159 L HA 0.343 4.681 4.340 -0.004 0.000 0.264 159 L C 1.449 178.316 176.870 -0.004 0.000 1.154 159 L CA 0.424 55.263 54.840 -0.002 0.000 0.972 159 L CB 0.446 42.505 42.059 0.000 0.000 1.373 159 L HN 0.460 nan 8.230 nan 0.000 0.564 160 G N 0.371 109.165 108.800 -0.009 0.000 2.155 160 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.257 160 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.257 160 G C 0.104 175.000 174.900 -0.007 0.000 0.983 160 G CA 0.084 45.178 45.100 -0.009 0.000 0.676 160 G HN 0.312 nan 8.290 nan 0.000 0.528 161 Q N -0.373 119.425 119.800 -0.003 0.000 2.340 161 Q HA 0.553 4.891 4.340 -0.004 0.000 0.268 161 Q C 1.098 177.110 176.000 0.020 0.000 1.031 161 Q CA 0.149 55.953 55.803 0.001 0.000 0.804 161 Q CB 1.677 30.410 28.738 -0.008 0.000 1.286 161 Q HN 0.473 nan 8.270 nan 0.000 0.448 162 T N -2.934 111.635 114.554 0.024 0.000 3.037 162 T HA 0.147 4.495 4.350 -0.004 0.000 0.252 162 T C 0.899 175.690 174.700 0.152 0.000 1.073 162 T CA 0.083 62.210 62.100 0.045 0.000 1.091 162 T CB 0.276 69.144 68.868 -0.001 0.000 0.935 162 T HN 0.236 nan 8.240 nan 0.000 0.488 163 V N 3.650 123.618 119.914 0.089 0.000 2.488 163 V HA 0.226 4.343 4.120 -0.004 0.000 0.277 163 V C 1.598 177.647 176.094 -0.076 0.000 1.046 163 V CA -0.637 61.702 62.300 0.064 0.000 0.986 163 V CB 0.895 32.709 31.823 -0.015 0.000 0.989 163 V HN 0.289 nan 8.190 nan 0.000 0.475 164 L N 5.744 126.790 121.223 -0.295 0.000 1.978 164 L HA -0.206 4.132 4.340 -0.004 0.000 0.218 164 L C 2.638 179.135 176.870 -0.622 0.000 1.075 164 L CA 2.819 57.259 54.840 -0.666 0.000 0.767 164 L CB -0.751 40.824 42.059 -0.806 0.000 0.890 164 L HN 0.895 nan 8.230 nan 0.000 0.434 165 S N -1.052 114.153 115.700 -0.824 0.000 2.365 165 S HA -0.278 4.189 4.470 -0.004 0.000 0.225 165 S C 2.015 176.302 174.600 -0.522 0.000 1.039 165 S CA 1.571 59.066 58.200 -1.175 0.000 1.033 165 S CB -0.756 61.932 63.200 -0.854 0.000 0.887 165 S HN 0.560 nan 8.310 nan 0.000 0.447 166 K N 1.652 121.875 120.400 -0.295 0.000 2.057 166 K HA 0.064 4.382 4.320 -0.004 0.000 0.207 166 K C 2.639 179.168 176.600 -0.118 0.000 1.049 166 K CA 1.158 57.354 56.287 -0.152 0.000 0.931 166 K CB -0.602 31.844 32.500 -0.090 0.000 0.714 166 K HN 0.494 nan 8.250 nan 0.000 0.440 167 A N 1.158 123.907 122.820 -0.118 0.000 1.902 167 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 167 A C 2.467 180.014 177.584 -0.063 0.000 1.181 167 A CA 1.617 53.619 52.037 -0.059 0.000 0.623 167 A CB -1.025 17.970 19.000 -0.009 0.000 0.818 167 A HN 0.414 nan 8.150 nan 0.000 0.443 168 C N -1.071 118.160 119.300 -0.116 0.000 2.436 168 C HA -0.148 4.310 4.460 -0.004 0.000 0.277 168 C C 2.905 177.883 174.990 -0.020 0.000 1.241 168 C CA 1.226 60.214 59.018 -0.051 0.000 1.721 168 C CB -1.521 26.200 27.740 -0.031 0.000 2.043 168 C HN 0.698 nan 8.230 nan 0.000 0.472 169 Q N 0.106 119.877 119.800 -0.049 0.000 2.077 169 Q HA -0.208 4.129 4.340 -0.004 0.000 0.206 169 Q C 2.167 178.161 176.000 -0.009 0.000 0.989 169 Q CA 2.277 58.074 55.803 -0.012 0.000 0.853 169 Q CB -0.476 28.246 28.738 -0.027 0.000 0.907 169 Q HN 0.665 nan 8.270 nan 0.000 0.418 170 T N 0.440 114.980 114.554 -0.022 0.000 2.881 170 T HA -0.097 4.251 4.350 -0.004 0.000 0.270 170 T C 1.623 176.320 174.700 -0.005 0.000 1.068 170 T CA 1.116 63.209 62.100 -0.012 0.000 1.131 170 T CB -0.136 68.723 68.868 -0.015 0.000 0.871 170 T HN 0.372 nan 8.240 nan 0.000 0.479 171 A N 0.293 123.111 122.820 -0.004 0.000 2.238 171 A HA 0.523 4.841 4.320 -0.004 0.000 0.208 171 A C 1.871 179.458 177.584 0.004 0.000 1.177 171 A CA 0.718 52.756 52.037 0.002 0.000 0.804 171 A CB -0.635 18.369 19.000 0.005 0.000 0.823 171 A HN 0.693 nan 8.150 nan 0.000 0.482 172 G N -1.379 107.426 108.800 0.008 0.000 2.132 172 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.234 172 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.234 172 G C 0.071 174.983 174.900 0.021 0.000 0.989 172 G CA 0.417 45.523 45.100 0.011 0.000 0.676 172 G HN 0.428 nan 8.290 nan 0.000 0.522 173 M N 0.446 120.067 119.600 0.035 0.000 2.444 173 M HA 0.458 4.935 4.480 -0.004 0.000 0.319 173 M C -0.049 176.307 176.300 0.093 0.000 1.183 173 M CA -0.830 54.503 55.300 0.055 0.000 1.032 173 M CB 0.735 33.374 32.600 0.065 0.000 1.569 173 M HN -0.043 nan 8.290 nan 0.000 0.468 174 D N 0.856 121.316 120.400 0.100 0.000 2.339 174 D HA 0.445 5.083 4.640 -0.004 0.000 0.245 174 D C -1.576 174.879 176.300 0.258 0.000 1.115 174 D CA 0.478 54.561 54.000 0.138 0.000 0.917 174 D CB 1.026 41.882 40.800 0.094 0.000 1.192 174 D HN 0.369 nan 8.370 nan 0.000 0.428 175 F N 1.291 121.297 119.950 0.094 0.000 2.749 175 F HA 0.101 4.625 4.527 -0.004 0.000 0.339 175 F C -0.622 175.240 175.800 0.103 0.000 1.211 175 F CA -0.765 57.327 58.000 0.154 0.000 1.099 175 F CB 1.329 40.383 39.000 0.089 0.000 1.359 175 F HN 0.117 nan 8.300 nan 0.000 0.549 183 A N 4.083 126.959 122.820 0.093 0.000 1.883 183 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 183 A C 2.016 179.637 177.584 0.060 0.000 1.186 183 A CA 2.004 54.104 52.037 0.106 0.000 0.624 183 A CB -0.874 18.215 19.000 0.149 0.000 0.822 183 A HN 1.247 nan 8.150 nan 0.000 0.444 184 L N -1.587 119.606 121.223 -0.049 0.000 2.043 184 L HA -0.210 4.128 4.340 -0.004 0.000 0.212 184 L C 2.288 179.122 176.870 -0.061 0.000 1.075 184 L CA 2.592 57.346 54.840 -0.144 0.000 0.752 184 L CB -0.954 40.813 42.059 -0.486 0.000 0.891 184 L HN 0.540 nan 8.230 nan 0.000 0.432 185 Y N -0.158 120.056 120.300 -0.143 0.000 2.263 185 Y HA -0.187 4.361 4.550 -0.004 0.000 0.292 185 Y C 2.223 178.060 175.900 -0.106 0.000 1.130 185 Y CA 1.819 59.834 58.100 -0.141 0.000 1.179 185 Y CB -0.151 38.198 38.460 -0.185 0.000 0.998 185 Y HN 0.285 nan 8.280 nan 0.000 0.532 186 D N -0.712 119.723 120.400 0.059 0.000 2.097 186 D HA -0.160 4.477 4.640 -0.004 0.000 0.195 186 D C 2.151 178.449 176.300 -0.003 0.000 0.989 186 D CA 2.135 56.167 54.000 0.054 0.000 0.827 186 D CB -0.508 40.369 40.800 0.128 0.000 0.966 186 D HN 0.320 nan 8.370 nan 0.000 0.456 187 T N 0.690 115.248 114.554 0.006 0.000 2.720 187 T HA -0.164 4.183 4.350 -0.004 0.000 0.268 187 T C 1.693 176.377 174.700 -0.026 0.000 1.037 187 T CA 1.126 63.233 62.100 0.012 0.000 1.144 187 T CB -0.081 68.806 68.868 0.033 0.000 0.864 187 T HN 0.163 nan 8.240 nan 0.000 0.444 188 E N 1.159 121.302 120.200 -0.095 0.000 2.047 188 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 188 E C 2.423 178.941 176.600 -0.136 0.000 0.987 188 E CA 0.839 57.167 56.400 -0.120 0.000 0.799 188 E CB -0.000 29.594 29.700 -0.176 0.000 0.752 188 E HN 0.262 nan 8.360 nan 0.000 0.449 189 R N -0.065 120.295 120.500 -0.233 0.000 2.081 189 R HA -0.056 4.282 4.340 -0.004 0.000 0.235 189 R C 2.401 178.706 176.300 0.007 0.000 1.131 189 R CA 1.559 57.580 56.100 -0.132 0.000 0.960 189 R CB -1.197 29.031 30.300 -0.120 0.000 0.856 189 R HN 0.211 nan 8.270 nan 0.000 0.436 190 T N 1.356 115.926 114.554 0.026 0.000 2.821 190 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 190 T C 1.932 176.696 174.700 0.107 0.000 1.046 190 T CA 1.384 63.530 62.100 0.077 0.000 1.139 190 T CB -0.150 68.768 68.868 0.084 0.000 0.871 190 T HN 0.363 nan 8.240 nan 0.000 0.454 191 A N 1.028 123.892 122.820 0.074 0.000 1.873 191 A HA -0.006 4.312 4.320 -0.004 0.000 0.215 191 A C 2.551 180.218 177.584 0.139 0.000 1.186 191 A CA 1.149 53.253 52.037 0.111 0.000 0.616 191 A CB -0.938 18.101 19.000 0.065 0.000 0.823 191 A HN 0.347 nan 8.150 nan 0.000 0.442 192 V N -0.132 119.827 119.914 0.074 0.000 2.490 192 V HA -0.211 3.907 4.120 -0.004 0.000 0.250 192 V C 2.476 178.614 176.094 0.074 0.000 1.061 192 V CA 1.857 64.193 62.300 0.059 0.000 1.064 192 V CB -0.747 31.086 31.823 0.016 0.000 0.670 192 V HN 0.596 nan 8.190 nan 0.000 0.461 193 L N -0.419 120.860 121.223 0.094 0.000 2.044 193 L HA -0.075 4.262 4.340 -0.004 0.000 0.205 193 L C 2.155 179.102 176.870 0.128 0.000 1.075 193 L CA 1.917 56.814 54.840 0.095 0.000 0.747 193 L CB -0.790 41.328 42.059 0.098 0.000 0.903 193 L HN 0.310 nan 8.230 nan 0.000 0.435 194 F N -0.095 119.875 119.950 0.034 0.000 2.102 194 F HA -0.258 4.267 4.527 -0.004 0.000 0.298 194 F C 2.481 178.308 175.800 0.045 0.000 1.105 194 F CA 1.872 59.888 58.000 0.027 0.000 1.239 194 F CB -0.878 38.137 39.000 0.026 0.000 0.991 194 F HN 0.204 nan 8.300 nan 0.000 0.474 195 C N 0.516 119.849 119.300 0.056 0.000 2.413 195 C HA -0.184 4.274 4.460 -0.004 0.000 0.276 195 C C 2.779 177.740 174.990 -0.049 0.000 1.236 195 C CA 1.271 60.279 59.018 -0.017 0.000 1.735 195 C CB -1.117 26.679 27.740 0.093 0.000 2.031 195 C HN 0.507 nan 8.230 nan 0.000 0.474 196 E N 0.842 121.032 120.200 -0.015 0.000 2.085 196 E HA -0.129 4.219 4.350 -0.004 0.000 0.194 196 E C 1.975 178.561 176.600 -0.022 0.000 0.994 196 E CA 1.244 57.636 56.400 -0.013 0.000 0.801 196 E CB -0.380 29.319 29.700 -0.002 0.000 0.743 196 E HN 0.635 nan 8.360 nan 0.000 0.453 197 I N 0.014 120.546 120.570 -0.064 0.000 2.179 197 I HA -0.271 3.896 4.170 -0.004 0.000 0.242 197 I C 2.428 178.498 176.117 -0.077 0.000 1.088 197 I CA 0.803 62.057 61.300 -0.077 0.000 1.357 197 I CB -0.274 37.654 38.000 -0.120 0.000 1.051 197 I HN -0.034 nan 8.210 nan 0.000 0.409 198 V N 1.115 120.903 119.914 -0.211 0.000 2.358 198 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 198 V C 2.109 178.254 176.094 0.085 0.000 1.047 198 V CA 1.847 64.068 62.300 -0.132 0.000 1.035 198 V CB -0.830 30.815 31.823 -0.296 0.000 0.658 198 V HN 0.442 nan 8.190 nan 0.000 0.452 199 N N 0.075 118.843 118.700 0.113 0.000 2.188 199 N HA -0.137 4.601 4.740 -0.004 0.000 0.184 199 N C 1.959 177.640 175.510 0.286 0.000 1.018 199 N CA 1.163 54.390 53.050 0.295 0.000 0.858 199 N CB -0.423 38.192 38.487 0.213 0.000 0.989 199 N HN 0.427 nan 8.380 nan 0.000 0.426 200 R N -0.158 120.441 120.500 0.165 0.000 2.092 200 R HA -0.100 4.238 4.340 -0.004 0.000 0.231 200 R C 2.120 178.570 176.300 0.251 0.000 1.119 200 R CA 0.773 56.967 56.100 0.157 0.000 0.970 200 R CB -0.332 30.031 30.300 0.105 0.000 0.864 200 R HN 0.417 nan 8.270 nan 0.000 0.440 201 W N 2.025 123.361 121.300 0.060 0.000 2.363 201 W HA -0.234 4.424 4.660 -0.004 0.000 0.296 201 W C 1.710 178.311 176.519 0.136 0.000 1.212 201 W CA 1.334 58.721 57.345 0.070 0.000 1.260 201 W CB 0.032 29.505 29.460 0.022 0.000 1.131 201 W HN 0.087 nan 8.180 nan 0.000 0.530 202 K N 0.792 121.278 120.400 0.145 0.000 2.116 202 K HA -0.178 4.140 4.320 -0.004 0.000 0.203 202 K C 2.225 178.896 176.600 0.119 0.000 1.052 202 K CA 0.974 57.303 56.287 0.070 0.000 0.952 202 K CB -0.290 32.287 32.500 0.129 0.000 0.729 202 K HN -0.005 nan 8.250 nan 0.000 0.446 203 R N 0.454 121.120 120.500 0.277 0.000 2.096 203 R HA 0.007 4.344 4.340 -0.004 0.000 0.235 203 R C 2.017 178.363 176.300 0.077 0.000 1.127 203 R CA 1.197 57.441 56.100 0.241 0.000 0.968 203 R CB -0.083 30.308 30.300 0.152 0.000 0.861 203 R HN 0.207 nan 8.270 nan 0.000 0.440 204 L N -0.845 120.387 121.223 0.015 0.000 2.552 204 L HA 0.157 4.495 4.340 -0.004 0.000 0.227 204 L C 1.072 177.852 176.870 -0.150 0.000 1.146 204 L CA 0.563 55.379 54.840 -0.039 0.000 0.858 204 L CB 0.220 42.287 42.059 0.014 0.000 0.969 204 L HN 0.543 nan 8.230 nan 0.000 0.451 205 G N -0.429 108.243 108.800 -0.213 0.000 2.132 205 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.234 205 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.234 205 G C 0.822 175.446 174.900 -0.459 0.000 0.989 205 G CA 0.111 45.055 45.100 -0.259 0.000 0.676 205 G HN 0.448 nan 8.290 nan 0.000 0.522 206 G N -1.246 107.011 108.800 -0.905 0.000 2.551 206 G HA2 0.253 4.211 3.960 -0.004 0.000 0.216 206 G HA3 0.253 4.211 3.960 -0.004 0.000 0.216 206 G C 0.627 174.989 174.900 -0.896 0.000 1.137 206 G CA 0.808 44.965 45.100 -1.572 0.000 0.798 206 G HN 0.610 nan 8.290 nan 0.000 0.536 207 W N 1.506 122.299 121.300 -0.846 0.000 2.915 207 W HA 0.440 5.098 4.660 -0.003 0.000 0.337 207 W C -2.493 173.857 176.519 -0.281 0.000 1.102 207 W CA -2.192 54.928 57.345 -0.375 0.000 1.224 207 W CB 2.345 31.684 29.460 -0.203 0.000 1.416 207 W HN -0.107 nan 8.180 nan 0.000 0.503 208 P HA 0.034 nan 4.420 nan 0.000 0.275 208 P C 1.089 177.928 177.300 -0.769 0.000 1.270 208 P CA -0.035 62.187 63.100 -1.464 0.000 0.791 208 P CB 1.417 32.486 31.700 -1.051 0.000 1.089 209 L N 0.121 120.897 121.223 -0.745 0.000 2.093 209 L HA -0.151 4.186 4.340 -0.004 0.000 0.208 209 L C 2.402 179.133 176.870 -0.232 0.000 1.085 209 L CA 2.228 56.878 54.840 -0.316 0.000 0.755 209 L CB -0.876 41.061 42.059 -0.203 0.000 0.904 209 L HN 0.465 nan 8.230 nan 0.000 0.435 210 S N -0.616 114.926 115.700 -0.263 0.000 2.603 210 S HA 0.090 4.558 4.470 -0.004 0.000 0.220 210 S C 1.992 176.487 174.600 -0.174 0.000 0.967 210 S CA 0.379 58.471 58.200 -0.181 0.000 0.920 210 S CB 0.104 63.206 63.200 -0.164 0.000 0.773 210 S HN 0.295 nan 8.310 nan 0.000 0.529 211 A N 2.263 124.950 122.820 -0.221 0.000 1.877 211 A HA 0.225 4.543 4.320 -0.004 0.000 0.216 211 A C 2.507 180.004 177.584 -0.145 0.000 1.186 211 A CA 1.610 53.532 52.037 -0.192 0.000 0.620 211 A CB -1.483 17.377 19.000 -0.233 0.000 0.822 211 A HN 0.901 nan 8.150 nan 0.000 0.443 212 A N -1.160 121.573 122.820 -0.145 0.000 2.070 212 A HA -0.053 4.265 4.320 -0.004 0.000 0.220 212 A C 1.677 179.215 177.584 -0.076 0.000 1.159 212 A CA 1.904 53.877 52.037 -0.107 0.000 0.656 212 A CB -0.206 18.734 19.000 -0.099 0.000 0.800 212 A HN 0.391 nan 8.150 nan 0.000 0.453 213 E N -0.037 120.117 120.200 -0.077 0.000 2.585 213 E HA 0.199 4.546 4.350 -0.004 0.000 0.206 213 E C -0.048 176.516 176.600 -0.060 0.000 1.007 213 E CA 0.071 56.436 56.400 -0.058 0.000 1.028 213 E CB -0.015 29.655 29.700 -0.050 0.000 1.087 213 E HN 0.831 nan 8.360 nan 0.000 0.455 214 E N -2.511 117.648 120.200 -0.069 0.000 2.449 214 E HA 0.566 4.913 4.350 -0.004 0.000 0.278 214 E C -1.300 175.262 176.600 -0.063 0.000 1.059 214 E CA -1.061 55.300 56.400 -0.064 0.000 0.854 214 E CB 1.416 31.072 29.700 -0.074 0.000 1.465 214 E HN -0.070 nan 8.360 nan 0.000 0.462 215 V N 0.000 119.881 119.914 -0.055 0.000 2.409 215 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 215 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 215 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556