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 1k7k_1_A DATA FIRST_RESID -11 DATA SEQUENCE SSGRENLYFX XHXQKVVLAT GNVGKVRELA SLLSDFGLDI VAQTDLGVDS DATA SEQUENCE AEETGLTFIE NAILKARHAA KVTALPAIAD DSGLAVDVLG GAPGIYSARY DATA SEQUENCE SGEDATDQKN LQKLLETXKD VPDDQRQARF HCVLVYLRHA EDPTPLVCHG DATA SEQUENCE SWPGVITREP AGTGGFGYDP IFFVPSEGKT AAELTREEKS AISHRGQALK DATA SEQUENCE LLLDALRNG 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 -11 S HA 0.000 nan 4.470 nan 0.000 0.327 -11 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -11 S CA 0.000 58.202 58.200 0.003 0.000 1.107 -11 S CB 0.000 63.204 63.200 0.007 0.000 0.593 -10 S N 1.360 117.059 115.700 -0.002 0.000 2.605 -10 S HA 0.414 4.885 4.470 0.002 0.000 0.309 -10 S C 0.910 175.496 174.600 -0.023 0.000 1.257 -10 S CA 0.399 58.589 58.200 -0.016 0.000 1.033 -10 S CB -0.180 63.007 63.200 -0.021 0.000 0.742 -10 S HN 1.661 nan 8.310 nan 0.000 0.487 -9 G N 1.489 110.269 108.800 -0.033 0.000 2.537 -9 G HA2 0.646 4.607 3.960 0.002 0.000 0.297 -9 G HA3 0.646 4.607 3.960 0.002 0.000 0.297 -9 G C 0.320 175.196 174.900 -0.039 0.000 1.310 -9 G CA -0.610 44.473 45.100 -0.029 0.000 1.027 -9 G HN 1.232 nan 8.290 nan 0.000 0.505 -8 R N -2.391 118.092 120.500 -0.028 0.000 2.738 -8 R HA 0.588 4.929 4.340 0.002 0.000 0.268 -8 R C 1.054 177.330 176.300 -0.040 0.000 1.062 -8 R CA 1.696 57.779 56.100 -0.027 0.000 1.158 -8 R CB -1.349 28.943 30.300 -0.014 0.000 1.046 -8 R HN 2.377 nan 8.270 nan 0.000 0.493 -7 E N -0.755 119.423 120.200 -0.035 0.000 4.169 -7 E HA -0.165 4.186 4.350 0.002 0.000 0.434 -7 E C 0.880 177.427 176.600 -0.087 0.000 0.508 -7 E CA 1.107 57.482 56.400 -0.042 0.000 1.494 -7 E CB -2.315 nan 29.700 nan 0.000 1.987 -7 E HN 0.730 nan 8.360 nan 0.000 0.316 -6 N N -0.722 117.896 118.700 -0.137 0.000 2.392 -6 N HA 0.494 5.235 4.740 0.002 0.000 0.177 -6 N C 0.735 176.326 175.510 0.135 0.000 1.066 -6 N CA 1.480 54.410 53.050 -0.200 0.000 0.895 -6 N CB 1.049 39.351 38.487 -0.308 0.000 0.988 -6 N HN 1.489 nan 8.380 nan 0.000 0.457 -5 L N -1.032 120.250 121.223 0.099 0.000 2.401 -5 L HA 0.792 5.133 4.340 0.002 0.000 0.266 -5 L C 0.066 176.989 176.870 0.089 0.000 0.991 -5 L CA -1.484 53.440 54.840 0.139 0.000 0.818 -5 L CB -0.770 41.360 42.059 0.118 0.000 1.321 -5 L HN 0.209 nan 8.230 nan 0.000 0.413 -4 Y N 0.330 120.685 120.300 0.093 0.000 2.511 -4 Y HA 0.625 5.176 4.550 0.002 0.000 0.332 -4 Y C 0.497 176.422 175.900 0.042 0.000 1.177 -4 Y CA -0.076 58.060 58.100 0.061 0.000 1.422 -4 Y CB -0.558 37.937 38.460 0.059 0.000 1.271 -4 Y HN 2.176 nan 8.280 nan 0.000 0.550 3 K N 2.620 123.037 120.400 0.029 0.000 2.298 3 K HA 0.492 4.813 4.320 0.002 0.000 0.280 3 K C -1.184 175.427 176.600 0.019 0.000 1.032 3 K CA -0.235 56.060 56.287 0.013 0.000 0.958 3 K CB 1.062 33.566 32.500 0.006 0.000 0.978 3 K HN 0.474 nan 8.250 nan 0.000 0.472 4 V N 4.709 124.619 119.914 -0.008 0.000 2.638 4 V HA 0.223 4.344 4.120 0.002 0.000 0.306 4 V C -0.723 175.338 176.094 -0.054 0.000 1.052 4 V CA -1.069 61.218 62.300 -0.023 0.000 0.885 4 V CB 1.709 33.483 31.823 -0.082 0.000 0.999 4 V HN 0.608 nan 8.190 nan 0.000 0.424 5 V N 6.267 126.156 119.914 -0.042 0.000 2.465 5 V HA 0.561 4.682 4.120 0.002 0.000 0.279 5 V C -0.503 175.550 176.094 -0.069 0.000 1.045 5 V CA -0.335 61.936 62.300 -0.048 0.000 0.938 5 V CB 1.443 33.245 31.823 -0.033 0.000 0.986 5 V HN 0.723 nan 8.190 nan 0.000 0.467 6 L N 7.029 128.208 121.223 -0.073 0.000 2.282 6 L HA 0.708 5.049 4.340 0.002 0.000 0.288 6 L C 0.683 177.525 176.870 -0.047 0.000 1.033 6 L CA 0.094 54.888 54.840 -0.077 0.000 0.807 6 L CB 1.258 43.262 42.059 -0.090 0.000 1.209 6 L HN 0.761 nan 8.230 nan 0.000 0.423 7 A N 3.899 126.699 122.820 -0.033 0.000 3.048 7 A HA 0.529 4.850 4.320 0.002 0.000 0.264 7 A C 0.289 177.870 177.584 -0.005 0.000 1.796 7 A CA 0.368 52.403 52.037 -0.005 0.000 1.445 7 A CB -0.887 18.124 19.000 0.019 0.000 1.074 7 A HN 0.786 nan 8.150 nan 0.000 0.621 8 T N -1.263 113.282 114.554 -0.016 0.000 2.733 8 T HA 0.507 4.858 4.350 0.002 0.000 0.312 8 T C 0.610 175.295 174.700 -0.025 0.000 1.590 8 T CA 0.327 62.414 62.100 -0.022 0.000 1.005 8 T CB 1.012 69.857 68.868 -0.038 0.000 1.528 8 T HN 0.592 nan 8.240 nan 0.000 0.496 9 G N 0.937 109.720 108.800 -0.028 0.000 3.192 9 G HA2 0.177 4.138 3.960 0.002 0.000 0.239 9 G HA3 0.177 4.138 3.960 0.002 0.000 0.239 9 G C 0.349 175.224 174.900 -0.041 0.000 1.084 9 G CA -0.268 44.814 45.100 -0.030 0.000 0.784 9 G HN 0.732 nan 8.290 nan 0.000 0.540 10 N N 1.583 120.253 118.700 -0.051 0.000 2.466 10 N HA 0.108 4.849 4.740 0.002 0.000 0.263 10 N C 1.616 177.088 175.510 -0.064 0.000 1.178 10 N CA -0.468 52.544 53.050 -0.064 0.000 0.983 10 N CB 0.833 39.272 38.487 -0.081 0.000 1.331 10 N HN -0.113 nan 8.380 nan 0.000 0.500 11 V N 3.716 123.596 119.914 -0.057 0.000 2.277 11 V HA -0.299 3.822 4.120 0.002 0.000 0.253 11 V C 2.405 178.464 176.094 -0.058 0.000 1.067 11 V CA 2.387 64.655 62.300 -0.053 0.000 1.047 11 V CB -0.880 30.915 31.823 -0.046 0.000 0.649 11 V HN 0.820 nan 8.190 nan 0.000 0.447 12 G N -0.746 108.016 108.800 -0.063 0.000 2.440 12 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 12 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 12 G C 1.652 176.507 174.900 -0.074 0.000 1.154 12 G CA 0.920 45.980 45.100 -0.066 0.000 0.767 12 G HN 0.501 nan 8.290 nan 0.000 0.552 13 K N -0.117 120.235 120.400 -0.080 0.000 2.097 13 K HA 0.025 4.346 4.320 0.002 0.000 0.205 13 K C 2.584 179.133 176.600 -0.086 0.000 1.050 13 K CA 0.867 57.103 56.287 -0.086 0.000 0.938 13 K CB -0.156 32.292 32.500 -0.087 0.000 0.718 13 K HN 0.236 nan 8.250 nan 0.000 0.442 14 V N 1.384 121.252 119.914 -0.077 0.000 2.307 14 V HA -0.223 3.898 4.120 0.002 0.000 0.245 14 V C 2.188 178.235 176.094 -0.078 0.000 1.045 14 V CA 1.593 63.846 62.300 -0.077 0.000 1.024 14 V CB -0.475 31.308 31.823 -0.065 0.000 0.651 14 V HN 0.270 nan 8.190 nan 0.000 0.449 15 R N -0.049 120.410 120.500 -0.069 0.000 2.105 15 R HA -0.228 4.113 4.340 0.002 0.000 0.239 15 R C 2.390 178.645 176.300 -0.076 0.000 1.135 15 R CA 1.848 57.908 56.100 -0.066 0.000 0.967 15 R CB -0.358 29.908 30.300 -0.056 0.000 0.861 15 R HN 0.698 nan 8.270 nan 0.000 0.442 16 E N 0.787 120.938 120.200 -0.082 0.000 2.051 16 E HA -0.214 4.137 4.350 0.002 0.000 0.192 16 E C 1.867 178.401 176.600 -0.109 0.000 0.991 16 E CA 1.044 57.389 56.400 -0.091 0.000 0.799 16 E CB 0.028 29.672 29.700 -0.093 0.000 0.748 16 E HN 0.159 nan 8.360 nan 0.000 0.449 17 L N 0.448 121.600 121.223 -0.117 0.000 2.179 17 L HA 0.107 4.448 4.340 0.002 0.000 0.208 17 L C 2.231 179.008 176.870 -0.155 0.000 1.096 17 L CA 1.610 56.363 54.840 -0.145 0.000 0.779 17 L CB -0.358 41.611 42.059 -0.149 0.000 0.922 17 L HN 0.207 nan 8.230 nan 0.000 0.443 18 A N -1.563 121.182 122.820 -0.124 0.000 1.877 18 A HA -0.231 4.090 4.320 0.002 0.000 0.216 18 A C 2.515 180.029 177.584 -0.116 0.000 1.186 18 A CA 1.953 53.921 52.037 -0.114 0.000 0.620 18 A CB -1.098 17.851 19.000 -0.085 0.000 0.822 18 A HN 0.459 nan 8.150 nan 0.000 0.443 19 S N -0.813 114.824 115.700 -0.104 0.000 2.368 19 S HA -0.149 4.322 4.470 0.002 0.000 0.225 19 S C 1.939 176.462 174.600 -0.128 0.000 1.030 19 S CA 1.559 59.703 58.200 -0.094 0.000 0.999 19 S CB -0.460 62.694 63.200 -0.075 0.000 0.844 19 S HN 0.517 nan 8.310 nan 0.000 0.459 20 L N 1.203 122.326 121.223 -0.166 0.000 2.046 20 L HA 0.139 4.480 4.340 0.002 0.000 0.208 20 L C 1.761 178.369 176.870 -0.436 0.000 1.077 20 L CA 1.825 56.526 54.840 -0.232 0.000 0.747 20 L CB -0.392 41.539 42.059 -0.214 0.000 0.896 20 L HN 0.383 nan 8.230 nan 0.000 0.432 21 L N -1.041 119.924 121.223 -0.429 0.000 2.585 21 L HA 0.194 4.535 4.340 0.002 0.000 0.226 21 L C 2.594 179.269 176.870 -0.324 0.000 1.113 21 L CA 0.531 55.014 54.840 -0.597 0.000 0.876 21 L CB -0.770 41.045 42.059 -0.407 0.000 1.072 21 L HN 0.371 nan 8.230 nan 0.000 0.468 22 S N 0.900 116.492 115.700 -0.180 0.000 2.419 22 S HA -0.221 4.250 4.470 0.002 0.000 0.233 22 S C 1.569 176.188 174.600 0.031 0.000 1.016 22 S CA 1.872 60.037 58.200 -0.059 0.000 0.974 22 S CB -0.270 62.903 63.200 -0.045 0.000 0.786 22 S HN 0.353 nan 8.310 nan 0.000 0.492 23 D N 0.935 121.378 120.400 0.072 0.000 2.144 23 D HA -0.057 4.584 4.640 0.002 0.000 0.199 23 D C 1.004 177.577 176.300 0.454 0.000 0.984 23 D CA 0.870 55.033 54.000 0.272 0.000 0.834 23 D CB -0.491 40.556 40.800 0.412 0.000 0.955 23 D HN 0.741 nan 8.370 nan 0.000 0.465 24 F N -0.267 119.688 119.950 0.009 0.000 2.804 24 F HA 0.258 4.786 4.527 0.002 0.000 0.303 24 F C 1.644 177.458 175.800 0.022 0.000 1.154 24 F CA -0.202 57.809 58.000 0.019 0.000 1.401 24 F CB 0.067 39.086 39.000 0.031 0.000 1.106 24 F HN 0.047 nan 8.300 nan 0.000 0.568 25 G N 1.623 110.538 108.800 0.190 0.000 2.143 25 G HA2 -0.297 3.665 3.960 0.002 0.000 0.248 25 G HA3 -0.297 3.665 3.960 0.002 0.000 0.248 25 G C -0.092 174.855 174.900 0.079 0.000 0.991 25 G CA -0.369 44.795 45.100 0.106 0.000 0.689 25 G HN 0.302 nan 8.290 nan 0.000 0.522 26 L N 0.841 122.102 121.223 0.062 0.000 2.275 26 L HA 0.487 4.828 4.340 0.002 0.000 0.288 26 L C -0.183 176.675 176.870 -0.020 0.000 1.046 26 L CA -0.756 54.098 54.840 0.022 0.000 0.805 26 L CB 1.474 43.529 42.059 -0.007 0.000 1.193 26 L HN 0.172 nan 8.230 nan 0.000 0.426 27 D N 4.723 125.115 120.400 -0.015 0.000 2.473 27 D HA 0.247 4.888 4.640 0.002 0.000 0.226 27 D C -0.343 175.930 176.300 -0.044 0.000 1.089 27 D CA -0.437 53.547 54.000 -0.027 0.000 0.883 27 D CB 0.626 41.419 40.800 -0.011 0.000 1.029 27 D HN 0.079 nan 8.370 nan 0.000 0.517 28 I N 4.615 125.145 120.570 -0.068 0.000 2.396 28 I HA 0.191 4.362 4.170 0.002 0.000 0.289 28 I C 0.356 176.433 176.117 -0.066 0.000 1.056 28 I CA -0.770 60.479 61.300 -0.084 0.000 1.365 28 I CB 0.574 38.506 38.000 -0.113 0.000 1.407 28 I HN 0.237 nan 8.210 nan 0.000 0.509 29 V N 3.288 123.166 119.914 -0.060 0.000 2.735 29 V HA 0.878 4.999 4.120 0.002 0.000 0.310 29 V C 0.227 176.292 176.094 -0.049 0.000 1.061 29 V CA -1.131 61.141 62.300 -0.048 0.000 0.913 29 V CB 1.347 33.149 31.823 -0.036 0.000 1.005 29 V HN 0.799 nan 8.190 nan 0.000 0.428 30 A N 3.552 126.345 122.820 -0.044 0.000 2.462 30 A HA 0.341 4.662 4.320 0.002 0.000 0.243 30 A C 1.259 178.823 177.584 -0.033 0.000 1.076 30 A CA 0.427 52.440 52.037 -0.041 0.000 0.773 30 A CB 0.348 19.326 19.000 -0.037 0.000 1.010 30 A HN 1.258 nan 8.150 nan 0.000 0.493 31 Q N 2.086 121.869 119.800 -0.029 0.000 2.170 31 Q HA -0.187 4.154 4.340 0.002 0.000 0.203 31 Q C 1.392 177.381 176.000 -0.018 0.000 0.976 31 Q CA 2.009 57.797 55.803 -0.025 0.000 0.858 31 Q CB -0.885 27.843 28.738 -0.016 0.000 0.907 31 Q HN 0.853 nan 8.270 nan 0.000 0.433 32 T N -0.933 113.613 114.554 -0.014 0.000 2.821 32 T HA -0.158 4.193 4.350 0.002 0.000 0.267 32 T C 1.163 175.855 174.700 -0.014 0.000 1.046 32 T CA 1.247 63.341 62.100 -0.010 0.000 1.139 32 T CB -0.399 68.463 68.868 -0.011 0.000 0.871 32 T HN 0.203 nan 8.240 nan 0.000 0.454 33 D N 1.550 121.938 120.400 -0.019 0.000 2.149 33 D HA -0.021 4.620 4.640 0.002 0.000 0.198 33 D C 1.504 177.793 176.300 -0.017 0.000 0.990 33 D CA 0.750 54.739 54.000 -0.019 0.000 0.839 33 D CB -0.386 40.401 40.800 -0.022 0.000 0.948 33 D HN 0.317 nan 8.370 nan 0.000 0.460 34 L N -0.824 120.387 121.223 -0.020 0.000 2.612 34 L HA 0.271 4.612 4.340 0.002 0.000 0.230 34 L C 1.518 178.377 176.870 -0.020 0.000 1.140 34 L CA 0.421 55.248 54.840 -0.021 0.000 0.896 34 L CB -0.080 41.963 42.059 -0.027 0.000 1.065 34 L HN 0.138 nan 8.230 nan 0.000 0.447 35 G N -0.691 108.100 108.800 -0.014 0.000 2.147 35 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 35 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 35 G C 0.210 175.107 174.900 -0.005 0.000 1.005 35 G CA 0.155 45.251 45.100 -0.007 0.000 0.713 35 G HN 0.121 nan 8.290 nan 0.000 0.515 36 V N 1.391 121.298 119.914 -0.010 0.000 2.498 36 V HA 0.352 4.473 4.120 0.002 0.000 0.279 36 V C 0.383 176.512 176.094 0.058 0.000 1.048 36 V CA -0.741 61.556 62.300 -0.005 0.000 0.967 36 V CB 1.395 33.187 31.823 -0.052 0.000 0.988 36 V HN 0.295 nan 8.190 nan 0.000 0.473 37 D N 2.438 122.911 120.400 0.122 0.000 2.283 37 D HA 0.265 4.906 4.640 0.002 0.000 0.248 37 D C 0.176 176.578 176.300 0.170 0.000 1.072 37 D CA -0.167 53.905 54.000 0.120 0.000 0.929 37 D CB 1.431 42.288 40.800 0.094 0.000 1.182 37 D HN 0.529 nan 8.370 nan 0.000 0.433 38 S N 0.391 116.135 115.700 0.074 0.000 2.558 38 S HA 0.289 4.760 4.470 0.002 0.000 0.288 38 S C 0.353 174.911 174.600 -0.070 0.000 1.318 38 S CA -0.716 57.508 58.200 0.039 0.000 1.056 38 S CB 0.818 64.025 63.200 0.011 0.000 0.853 38 S HN 0.539 nan 8.310 nan 0.000 0.505 39 A N 1.906 124.649 122.820 -0.128 0.000 2.386 39 A HA 0.381 4.702 4.320 0.002 0.000 0.248 39 A C 0.395 177.886 177.584 -0.156 0.000 1.082 39 A CA -0.422 51.422 52.037 -0.322 0.000 0.789 39 A CB 0.083 18.948 19.000 -0.225 0.000 1.025 39 A HN 0.716 nan 8.150 nan 0.000 0.490 40 E N 0.990 121.099 120.200 -0.153 0.000 2.299 40 E HA 0.146 4.497 4.350 0.002 0.000 0.272 40 E C -0.603 175.965 176.600 -0.054 0.000 1.043 40 E CA 0.386 56.740 56.400 -0.076 0.000 0.895 40 E CB 0.126 29.788 29.700 -0.062 0.000 1.011 40 E HN 0.491 nan 8.360 nan 0.000 0.432 41 E N 3.366 123.548 120.200 -0.031 0.000 1.861 41 E HA 0.076 4.427 4.350 0.002 0.000 0.263 41 E C -0.028 176.553 176.600 -0.031 0.000 1.137 41 E CA 0.030 56.416 56.400 -0.024 0.000 0.944 41 E CB 0.550 30.244 29.700 -0.009 0.000 1.092 41 E HN 0.444 nan 8.360 nan 0.000 0.420 42 T N 1.396 115.930 114.554 -0.033 0.000 3.060 42 T HA 0.103 4.454 4.350 0.002 0.000 0.249 42 T C 0.818 175.489 174.700 -0.047 0.000 1.079 42 T CA 0.107 62.189 62.100 -0.031 0.000 1.013 42 T CB 0.277 69.132 68.868 -0.023 0.000 0.975 42 T HN 0.506 nan 8.240 nan 0.000 0.518 43 G N 0.402 109.166 108.800 -0.060 0.000 2.594 43 G HA2 0.400 4.361 3.960 0.002 0.000 0.243 43 G HA3 0.400 4.361 3.960 0.002 0.000 0.243 43 G C 0.452 175.272 174.900 -0.134 0.000 1.229 43 G CA -0.430 44.623 45.100 -0.078 0.000 0.843 43 G HN 0.439 nan 8.290 nan 0.000 0.578 44 L N 0.393 121.536 121.223 -0.134 0.000 2.693 44 L HA 0.237 4.578 4.340 0.002 0.000 0.235 44 L C 1.043 177.766 176.870 -0.246 0.000 1.127 44 L CA 0.138 54.872 54.840 -0.177 0.000 0.914 44 L CB -0.185 41.816 42.059 -0.097 0.000 1.193 44 L HN 0.691 nan 8.230 nan 0.000 0.502 45 T N -5.998 108.410 114.554 -0.243 0.000 2.896 45 T HA 0.397 4.748 4.350 0.002 0.000 0.297 45 T C 0.556 175.090 174.700 -0.278 0.000 1.108 45 T CA -0.617 61.286 62.100 -0.329 0.000 1.004 45 T CB 1.242 70.001 68.868 -0.182 0.000 1.159 45 T HN -0.173 nan 8.240 nan 0.000 0.499 46 F N 0.423 120.306 119.950 -0.112 0.000 2.126 46 F HA 0.055 4.583 4.527 0.001 0.000 0.299 46 F C 2.313 178.058 175.800 -0.092 0.000 1.096 46 F CA 0.864 58.802 58.000 -0.104 0.000 1.255 46 F CB -1.087 37.830 39.000 -0.138 0.000 0.997 46 F HN 0.505 nan 8.300 nan 0.000 0.479 47 I N -0.028 120.580 120.570 0.065 0.000 2.142 47 I HA -0.280 3.891 4.170 0.002 0.000 0.240 47 I C 2.263 178.390 176.117 0.017 0.000 1.078 47 I CA 1.602 62.920 61.300 0.030 0.000 1.343 47 I CB -0.682 37.332 38.000 0.024 0.000 1.046 47 I HN 0.145 nan 8.210 nan 0.000 0.405 48 E N 0.839 121.033 120.200 -0.010 0.000 2.118 48 E HA -0.219 4.132 4.350 0.002 0.000 0.195 48 E C 1.946 178.543 176.600 -0.006 0.000 0.992 48 E CA 1.186 57.577 56.400 -0.015 0.000 0.804 48 E CB -0.137 29.541 29.700 -0.037 0.000 0.741 48 E HN 0.427 nan 8.360 nan 0.000 0.458 49 N N 0.377 119.075 118.700 -0.002 0.000 2.142 49 N HA -0.105 4.636 4.740 0.002 0.000 0.186 49 N C 1.653 177.181 175.510 0.030 0.000 1.023 49 N CA 1.242 54.300 53.050 0.012 0.000 0.852 49 N CB -0.280 38.225 38.487 0.029 0.000 0.998 49 N HN 0.145 nan 8.380 nan 0.000 0.424 50 A N 1.172 124.018 122.820 0.042 0.000 1.902 50 A HA -0.048 4.273 4.320 0.002 0.000 0.217 50 A C 2.332 179.936 177.584 0.034 0.000 1.181 50 A CA 0.874 52.934 52.037 0.039 0.000 0.623 50 A CB -0.641 18.382 19.000 0.038 0.000 0.818 50 A HN 0.212 nan 8.150 nan 0.000 0.443 51 I N -0.359 120.229 120.570 0.029 0.000 2.226 51 I HA -0.264 3.907 4.170 0.002 0.000 0.245 51 I C 2.341 178.476 176.117 0.030 0.000 1.100 51 I CA 1.124 62.440 61.300 0.026 0.000 1.374 51 I CB -0.355 37.655 38.000 0.017 0.000 1.057 51 I HN 0.287 nan 8.210 nan 0.000 0.413 52 L N 0.408 121.646 121.223 0.025 0.000 2.083 52 L HA -0.224 4.117 4.340 0.002 0.000 0.209 52 L C 2.539 179.443 176.870 0.057 0.000 1.083 52 L CA 1.521 56.380 54.840 0.031 0.000 0.752 52 L CB -0.524 41.541 42.059 0.010 0.000 0.899 52 L HN 0.175 nan 8.230 nan 0.000 0.433 53 K N -0.171 120.260 120.400 0.052 0.000 2.062 53 K HA -0.075 4.246 4.320 0.002 0.000 0.205 53 K C 2.277 178.928 176.600 0.085 0.000 1.051 53 K CA 1.192 57.524 56.287 0.074 0.000 0.941 53 K CB -0.221 32.309 32.500 0.050 0.000 0.719 53 K HN 0.263 nan 8.250 nan 0.000 0.440 54 A N 1.754 124.608 122.820 0.057 0.000 1.902 54 A HA -0.192 4.129 4.320 0.002 0.000 0.217 54 A C 2.121 179.737 177.584 0.053 0.000 1.181 54 A CA 1.480 53.547 52.037 0.049 0.000 0.623 54 A CB -0.476 18.553 19.000 0.048 0.000 0.818 54 A HN 0.233 nan 8.150 nan 0.000 0.443 55 R N -1.267 119.268 120.500 0.059 0.000 2.081 55 R HA -0.242 4.099 4.340 0.002 0.000 0.235 55 R C 2.194 178.543 176.300 0.082 0.000 1.131 55 R CA 2.114 58.247 56.100 0.055 0.000 0.960 55 R CB -0.500 29.829 30.300 0.048 0.000 0.856 55 R HN 0.729 nan 8.270 nan 0.000 0.436 56 H N 0.002 119.079 119.070 0.011 0.000 2.353 56 H HA 0.028 4.586 4.556 0.002 0.000 0.300 56 H C 1.722 177.058 175.328 0.013 0.000 1.090 56 H CA 2.041 58.096 56.048 0.012 0.000 1.327 56 H CB -0.227 29.540 29.762 0.008 0.000 1.383 56 H HN 0.355 nan 8.280 nan 0.000 0.508 57 A N 1.004 123.771 122.820 -0.089 0.000 1.877 57 A HA -0.078 4.243 4.320 0.002 0.000 0.216 57 A C 2.654 180.178 177.584 -0.100 0.000 1.186 57 A CA 1.891 53.846 52.037 -0.136 0.000 0.620 57 A CB -1.446 17.532 19.000 -0.037 0.000 0.822 57 A HN 0.632 nan 8.150 nan 0.000 0.443 58 A N -0.227 122.573 122.820 -0.034 0.000 1.908 58 A HA -0.184 4.137 4.320 0.002 0.000 0.218 58 A C 2.085 179.663 177.584 -0.011 0.000 1.181 58 A CA 2.472 54.509 52.037 0.001 0.000 0.627 58 A CB -0.423 18.599 19.000 0.037 0.000 0.818 58 A HN 0.450 nan 8.150 nan 0.000 0.445 59 K N -0.127 120.257 120.400 -0.027 0.000 2.026 59 K HA -0.050 4.271 4.320 0.002 0.000 0.208 59 K C 1.613 178.180 176.600 -0.056 0.000 1.048 59 K CA 1.955 58.231 56.287 -0.019 0.000 0.929 59 K CB -0.719 31.783 32.500 0.004 0.000 0.713 59 K HN 0.194 nan 8.250 nan 0.000 0.439 60 V N 0.578 120.409 119.914 -0.139 0.000 2.667 60 V HA -0.134 3.987 4.120 0.002 0.000 0.252 60 V C 1.983 178.029 176.094 -0.080 0.000 1.065 60 V CA 2.016 64.235 62.300 -0.135 0.000 1.083 60 V CB -0.534 31.136 31.823 -0.255 0.000 0.692 60 V HN 0.690 nan 8.190 nan 0.000 0.468 61 T N -3.529 110.983 114.554 -0.069 0.000 3.001 61 T HA 0.437 4.788 4.350 0.002 0.000 0.251 61 T C 1.290 175.981 174.700 -0.016 0.000 1.040 61 T CA 0.690 62.766 62.100 -0.039 0.000 0.985 61 T CB 0.524 69.370 68.868 -0.037 0.000 1.011 61 T HN 1.012 nan 8.240 nan 0.000 0.509 62 A N 0.558 123.374 122.820 -0.006 0.000 2.847 62 A HA -0.092 4.229 4.320 0.002 0.000 0.263 62 A C 0.190 177.790 177.584 0.026 0.000 1.391 62 A CA 1.039 53.084 52.037 0.013 0.000 0.866 62 A CB -2.628 16.375 19.000 0.005 0.000 1.057 62 A HN 0.654 nan 8.150 nan 0.000 0.673 63 L N -1.049 120.191 121.223 0.027 0.000 2.322 63 L HA 0.593 4.934 4.340 0.002 0.000 0.269 63 L C -2.205 174.708 176.870 0.072 0.000 1.012 63 L CA -2.838 52.027 54.840 0.042 0.000 0.815 63 L CB 1.471 43.543 42.059 0.023 0.000 1.295 63 L HN -0.038 nan 8.230 nan 0.000 0.438 64 P HA 0.189 nan 4.420 nan 0.000 0.269 64 P C -1.283 176.099 177.300 0.137 0.000 1.215 64 P CA -0.155 63.048 63.100 0.172 0.000 0.780 64 P CB 0.774 32.631 31.700 0.261 0.000 0.898 65 A N 2.635 125.548 122.820 0.156 0.000 2.475 65 A HA 0.756 5.077 4.320 0.002 0.000 0.301 65 A C -0.988 176.618 177.584 0.036 0.000 1.059 65 A CA -0.667 51.403 52.037 0.055 0.000 0.710 65 A CB 0.962 19.986 19.000 0.039 0.000 1.288 65 A HN 0.427 nan 8.150 nan 0.000 0.408 66 I N 0.911 121.426 120.570 -0.092 0.000 2.530 66 I HA 0.725 4.896 4.170 0.002 0.000 0.297 66 I C 0.305 176.388 176.117 -0.058 0.000 1.011 66 I CA -0.395 60.832 61.300 -0.121 0.000 1.107 66 I CB 2.151 39.975 38.000 -0.294 0.000 1.285 66 I HN 0.869 nan 8.210 nan 0.000 0.436 67 A N 4.042 126.848 122.820 -0.024 0.000 2.609 67 A HA 0.774 5.095 4.320 0.002 0.000 0.291 67 A C -1.853 175.727 177.584 -0.007 0.000 1.096 67 A CA -0.555 51.475 52.037 -0.011 0.000 0.684 67 A CB 2.009 21.017 19.000 0.014 0.000 1.282 67 A HN 0.814 nan 8.150 nan 0.000 0.412 68 D N -0.666 119.730 120.400 -0.006 0.000 2.559 68 D HA 0.669 5.310 4.640 0.002 0.000 0.250 68 D C -1.300 175.011 176.300 0.018 0.000 1.135 68 D CA -0.279 53.719 54.000 -0.002 0.000 0.955 68 D CB 1.918 42.703 40.800 -0.025 0.000 1.442 68 D HN 0.406 nan 8.370 nan 0.000 0.471 69 D N -0.992 119.424 120.400 0.026 0.000 2.859 69 D HA 0.578 5.219 4.640 0.002 0.000 0.223 69 D C -1.629 174.661 176.300 -0.016 0.000 1.218 69 D CA -0.405 53.636 54.000 0.069 0.000 0.850 69 D CB 2.036 42.930 40.800 0.157 0.000 1.656 69 D HN 0.541 nan 8.370 nan 0.000 0.484 70 S N 1.339 117.021 115.700 -0.029 0.000 2.618 70 S HA 1.007 5.478 4.470 0.002 0.000 0.277 70 S C -0.162 174.338 174.600 -0.167 0.000 1.138 70 S CA -0.227 57.853 58.200 -0.201 0.000 0.844 70 S CB 1.999 65.226 63.200 0.045 0.000 1.127 70 S HN 0.843 nan 8.310 nan 0.000 0.474 71 G N -0.242 108.379 108.800 -0.300 0.000 2.342 71 G HA2 0.465 4.426 3.960 0.002 0.000 0.297 71 G HA3 0.465 4.426 3.960 0.002 0.000 0.297 71 G C -2.449 172.516 174.900 0.108 0.000 1.313 71 G CA -0.608 44.553 45.100 0.102 0.000 0.830 71 G HN 1.179 nan 8.290 nan 0.000 0.506 72 L N 0.754 122.013 121.223 0.060 0.000 2.296 72 L HA 0.882 5.223 4.340 0.002 0.000 0.286 72 L C 0.241 177.044 176.870 -0.111 0.000 1.023 72 L CA -0.584 54.081 54.840 -0.292 0.000 0.812 72 L CB 1.255 42.869 42.059 -0.742 0.000 1.223 72 L HN 1.250 nan 8.230 nan 0.000 0.421 73 A N 5.326 128.146 122.820 0.000 0.000 2.304 73 A HA 0.731 5.052 4.320 0.002 0.000 0.314 73 A C -1.200 176.370 177.584 -0.024 0.000 1.187 73 A CA -0.544 51.524 52.037 0.052 0.000 0.810 73 A CB 1.148 20.279 19.000 0.218 0.000 1.183 73 A HN 0.483 nan 8.150 nan 0.000 0.487 74 V N 3.293 123.161 119.914 -0.077 0.000 2.394 74 V HA 0.176 4.297 4.120 0.002 0.000 0.282 74 V C 0.462 176.534 176.094 -0.037 0.000 1.031 74 V CA -0.374 61.879 62.300 -0.079 0.000 0.881 74 V CB 1.292 33.043 31.823 -0.120 0.000 0.982 74 V HN 0.966 nan 8.190 nan 0.000 0.451 75 D N 3.034 123.421 120.400 -0.023 0.000 2.104 75 D HA -0.154 4.487 4.640 0.002 0.000 0.194 75 D C 2.016 178.308 176.300 -0.014 0.000 0.994 75 D CA 1.280 55.275 54.000 -0.008 0.000 0.830 75 D CB 0.086 40.882 40.800 -0.007 0.000 0.959 75 D HN 0.374 nan 8.370 nan 0.000 0.452 76 V N 0.578 120.479 119.914 -0.022 0.000 2.867 76 V HA -0.117 4.004 4.120 0.002 0.000 0.260 76 V C 1.579 177.665 176.094 -0.013 0.000 1.099 76 V CA 0.993 63.283 62.300 -0.017 0.000 1.122 76 V CB -0.209 31.602 31.823 -0.021 0.000 0.708 76 V HN 0.184 nan 8.190 nan 0.000 0.490 77 L N 0.185 121.397 121.223 -0.017 0.000 2.741 77 L HA 0.430 4.771 4.340 0.002 0.000 0.237 77 L C 1.551 178.417 176.870 -0.007 0.000 1.178 77 L CA 0.545 55.379 54.840 -0.010 0.000 0.973 77 L CB -0.381 41.667 42.059 -0.018 0.000 1.255 77 L HN 0.421 nan 8.230 nan 0.000 0.498 78 G N 0.469 109.265 108.800 -0.007 0.000 2.179 78 G HA2 -0.242 3.720 3.960 0.002 0.000 0.257 78 G HA3 -0.242 3.720 3.960 0.002 0.000 0.257 78 G C 0.962 175.857 174.900 -0.009 0.000 1.010 78 G CA 0.378 45.475 45.100 -0.004 0.000 0.736 78 G HN 0.716 nan 8.290 nan 0.000 0.513 79 G N -2.033 106.759 108.800 -0.013 0.000 2.176 79 G HA2 0.215 4.176 3.960 0.002 0.000 0.232 79 G HA3 0.215 4.176 3.960 0.002 0.000 0.232 79 G C 0.927 175.807 174.900 -0.033 0.000 0.986 79 G CA 1.086 46.175 45.100 -0.018 0.000 0.643 79 G HN 2.278 nan 8.290 nan 0.000 0.522 80 A N 0.724 123.525 122.820 -0.032 0.000 2.406 80 A HA 0.655 4.976 4.320 0.002 0.000 0.243 80 A C -0.171 177.300 177.584 -0.189 0.000 1.082 80 A CA -0.006 52.001 52.037 -0.050 0.000 0.786 80 A CB 0.497 19.495 19.000 -0.003 0.000 1.029 80 A HN 0.085 nan 8.150 nan 0.000 0.495 81 P HA 0.017 nan 4.420 nan 0.000 0.220 81 P C 1.212 178.514 177.300 0.004 0.000 1.148 81 P CA 1.665 64.583 63.100 -0.303 0.000 0.803 81 P CB -0.106 31.208 31.700 -0.645 0.000 0.782 82 G N 1.050 109.847 108.800 -0.005 0.000 2.583 82 G HA2 -0.354 3.607 3.960 0.002 0.000 0.292 82 G HA3 -0.354 3.607 3.960 0.002 0.000 0.292 82 G C 0.799 175.688 174.900 -0.020 0.000 1.203 82 G CA 0.564 45.650 45.100 -0.023 0.000 0.987 82 G HN 0.352 nan 8.290 nan 0.000 0.554 83 I N -1.763 118.593 120.570 -0.357 0.000 3.176 83 I HA 0.244 4.415 4.170 0.002 0.000 0.275 83 I C 1.839 177.764 176.117 -0.319 0.000 1.298 83 I CA 1.148 62.234 61.300 -0.356 0.000 1.445 83 I CB -0.516 37.160 38.000 -0.541 0.000 1.075 83 I HN 0.406 nan 8.210 nan 0.000 0.482 84 Y N 0.251 120.597 120.300 0.076 0.000 2.470 84 Y HA 0.306 4.857 4.550 0.002 0.000 0.284 84 Y C 2.371 178.400 175.900 0.214 0.000 1.188 84 Y CA -0.003 58.184 58.100 0.145 0.000 1.269 84 Y CB -0.663 37.902 38.460 0.174 0.000 1.094 84 Y HN 0.106 nan 8.280 nan 0.000 0.518 85 S N 0.759 116.629 115.700 0.284 0.000 2.365 85 S HA -0.301 4.170 4.470 0.002 0.000 0.225 85 S C 2.375 177.239 174.600 0.440 0.000 1.039 85 S CA 1.631 60.041 58.200 0.351 0.000 1.033 85 S CB -0.428 62.982 63.200 0.350 0.000 0.887 85 S HN 0.616 nan 8.310 nan 0.000 0.447 86 A N 0.859 123.874 122.820 0.326 0.000 2.014 86 A HA 0.047 4.368 4.320 0.002 0.000 0.218 86 A C 1.777 179.500 177.584 0.232 0.000 1.163 86 A CA 0.807 52.998 52.037 0.257 0.000 0.652 86 A CB -0.106 19.010 19.000 0.194 0.000 0.808 86 A HN 0.397 nan 8.150 nan 0.000 0.449 87 R N -2.013 118.649 120.500 0.269 0.000 2.652 87 R HA 0.160 4.501 4.340 0.002 0.000 0.372 87 R C 0.773 177.250 176.300 0.295 0.000 1.104 87 R CA -0.334 55.906 56.100 0.234 0.000 1.072 87 R CB -0.073 30.347 30.300 0.201 0.000 1.367 87 R HN 0.523 nan 8.270 nan 0.000 0.577 88 Y N 2.072 122.498 120.300 0.211 0.000 2.151 88 Y HA -0.255 4.298 4.550 0.004 0.000 0.284 88 Y C 2.168 178.138 175.900 0.117 0.000 1.166 88 Y CA 2.011 60.229 58.100 0.197 0.000 1.163 88 Y CB 0.023 38.652 38.460 0.282 0.000 0.974 88 Y HN 0.060 nan 8.280 nan 0.000 0.511 89 S N -0.555 115.183 115.700 0.062 0.000 2.605 89 S HA 0.512 4.983 4.470 0.002 0.000 0.217 89 S C 0.902 175.480 174.600 -0.036 0.000 0.958 89 S CA 0.257 58.410 58.200 -0.078 0.000 0.919 89 S CB -0.405 62.780 63.200 -0.025 0.000 0.780 89 S HN 0.844 nan 8.310 nan 0.000 0.507 90 G N 1.916 110.724 108.800 0.013 0.000 2.318 90 G HA2 -0.094 3.867 3.960 0.002 0.000 0.367 90 G HA3 -0.094 3.867 3.960 0.002 0.000 0.367 90 G C 0.084 175.008 174.900 0.039 0.000 1.260 90 G CA -0.091 45.018 45.100 0.015 0.000 1.055 90 G HN 0.198 nan 8.290 nan 0.000 0.484 91 E N -0.144 120.072 120.200 0.027 0.000 2.204 91 E HA -0.073 4.278 4.350 0.002 0.000 0.194 91 E C 1.398 178.015 176.600 0.028 0.000 0.989 91 E CA 1.953 58.371 56.400 0.030 0.000 0.824 91 E CB -0.151 29.562 29.700 0.021 0.000 0.756 91 E HN 0.480 nan 8.360 nan 0.000 0.477 92 D N 0.373 120.786 120.400 0.022 0.000 2.342 92 D HA 0.206 4.847 4.640 0.002 0.000 0.221 92 D C 0.072 176.388 176.300 0.026 0.000 1.101 92 D CA 0.031 54.042 54.000 0.020 0.000 0.837 92 D CB 0.454 41.261 40.800 0.011 0.000 0.938 92 D HN 0.272 nan 8.370 nan 0.000 0.508 93 A N 0.886 123.729 122.820 0.038 0.000 2.531 93 A HA 0.477 4.799 4.320 0.002 0.000 0.236 93 A C 0.810 178.421 177.584 0.044 0.000 1.062 93 A CA 0.199 52.266 52.037 0.050 0.000 0.760 93 A CB 0.037 19.086 19.000 0.082 0.000 0.995 93 A HN 0.366 nan 8.150 nan 0.000 0.501 94 T N -1.270 113.306 114.554 0.038 0.000 2.887 94 T HA 0.485 4.836 4.350 0.002 0.000 0.292 94 T C 0.158 174.867 174.700 0.015 0.000 1.087 94 T CA -0.396 61.721 62.100 0.029 0.000 1.009 94 T CB 1.289 70.171 68.868 0.022 0.000 1.203 94 T HN 0.405 nan 8.240 nan 0.000 0.518 95 D N 0.197 120.599 120.400 0.004 0.000 2.116 95 D HA -0.131 4.510 4.640 0.002 0.000 0.193 95 D C 1.905 178.167 176.300 -0.063 0.000 0.998 95 D CA 1.706 55.676 54.000 -0.051 0.000 0.836 95 D CB -0.231 40.569 40.800 -0.000 0.000 0.951 95 D HN 0.700 nan 8.370 nan 0.000 0.449 96 Q N 1.006 120.800 119.800 -0.009 0.000 2.050 96 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 96 Q C 1.860 177.875 176.000 0.024 0.000 0.980 96 Q CA 1.599 57.408 55.803 0.009 0.000 0.840 96 Q CB -0.009 28.741 28.738 0.020 0.000 0.898 96 Q HN 0.110 nan 8.270 nan 0.000 0.424 97 K N -0.274 120.142 120.400 0.027 0.000 2.097 97 K HA -0.081 4.240 4.320 0.002 0.000 0.205 97 K C 1.879 178.524 176.600 0.075 0.000 1.050 97 K CA 1.195 57.505 56.287 0.039 0.000 0.938 97 K CB -0.041 32.475 32.500 0.027 0.000 0.718 97 K HN 0.238 nan 8.250 nan 0.000 0.442 98 N N 1.102 119.852 118.700 0.084 0.000 2.069 98 N HA -0.170 4.571 4.740 0.002 0.000 0.191 98 N C 1.809 177.512 175.510 0.322 0.000 1.031 98 N CA 1.380 54.562 53.050 0.220 0.000 0.852 98 N CB -0.347 38.183 38.487 0.071 0.000 1.018 98 N HN 0.182 nan 8.380 nan 0.000 0.423 99 L N -0.352 120.938 121.223 0.112 0.000 2.156 99 L HA 0.073 4.414 4.340 0.002 0.000 0.208 99 L C 2.009 179.006 176.870 0.213 0.000 1.095 99 L CA 1.586 56.564 54.840 0.231 0.000 0.770 99 L CB -0.897 41.232 42.059 0.117 0.000 0.914 99 L HN -0.093 nan 8.230 nan 0.000 0.439 100 Q N 0.943 120.826 119.800 0.139 0.000 2.119 100 Q HA -0.202 4.139 4.340 0.002 0.000 0.201 100 Q C 2.288 178.361 176.000 0.122 0.000 0.972 100 Q CA 1.740 57.607 55.803 0.107 0.000 0.847 100 Q CB -0.191 28.586 28.738 0.065 0.000 0.903 100 Q HN 0.749 nan 8.270 nan 0.000 0.433 101 K N -0.063 120.426 120.400 0.149 0.000 2.097 101 K HA -0.138 4.183 4.320 0.002 0.000 0.205 101 K C 2.041 178.792 176.600 0.252 0.000 1.050 101 K CA 0.674 57.028 56.287 0.112 0.000 0.938 101 K CB -0.071 32.407 32.500 -0.037 0.000 0.718 101 K HN 0.095 nan 8.250 nan 0.000 0.442 102 L N 1.631 123.110 121.223 0.427 0.000 2.056 102 L HA -0.111 4.230 4.340 0.002 0.000 0.207 102 L C 1.950 178.924 176.870 0.173 0.000 1.078 102 L CA 1.443 56.493 54.840 0.350 0.000 0.749 102 L CB -0.361 41.851 42.059 0.254 0.000 0.901 102 L HN 0.208 nan 8.230 nan 0.000 0.433 103 L N -0.689 120.623 121.223 0.147 0.000 2.042 103 L HA -0.229 4.112 4.340 0.002 0.000 0.210 103 L C 2.574 179.484 176.870 0.066 0.000 1.076 103 L CA 1.588 56.480 54.840 0.087 0.000 0.749 103 L CB -0.611 41.495 42.059 0.077 0.000 0.893 103 L HN 0.334 nan 8.230 nan 0.000 0.432 104 E N -0.067 120.176 120.200 0.072 0.000 2.077 104 E HA -0.106 4.245 4.350 0.002 0.000 0.193 104 E C 0.995 177.622 176.600 0.046 0.000 0.989 104 E CA 1.010 57.438 56.400 0.047 0.000 0.800 104 E CB -0.134 29.586 29.700 0.035 0.000 0.746 104 E HN 0.279 nan 8.360 nan 0.000 0.452 108 D N 2.160 122.558 120.400 -0.004 0.000 2.368 108 D HA 0.158 4.799 4.640 0.002 0.000 0.218 108 D C -0.153 176.140 176.300 -0.013 0.000 1.112 108 D CA 0.070 54.065 54.000 -0.009 0.000 0.834 108 D CB 1.173 41.969 40.800 -0.006 0.000 0.953 108 D HN -0.012 nan 8.370 nan 0.000 0.505 109 V N 3.050 122.955 119.914 -0.015 0.000 2.508 109 V HA 0.132 4.254 4.120 0.002 0.000 0.281 109 V C -1.889 174.188 176.094 -0.028 0.000 1.041 109 V CA -1.246 61.042 62.300 -0.020 0.000 1.016 109 V CB 0.896 32.706 31.823 -0.022 0.000 0.984 109 V HN -0.082 nan 8.190 nan 0.000 0.478 110 P HA 0.095 nan 4.420 nan 0.000 0.269 110 P C 0.495 177.769 177.300 -0.044 0.000 1.215 110 P CA -0.203 62.877 63.100 -0.033 0.000 0.780 110 P CB 0.543 32.225 31.700 -0.029 0.000 0.898 111 D N 1.011 121.380 120.400 -0.051 0.000 2.190 111 D HA -0.177 4.464 4.640 0.002 0.000 0.200 111 D C 0.960 177.219 176.300 -0.069 0.000 0.992 111 D CA 1.489 55.449 54.000 -0.068 0.000 0.854 111 D CB -0.315 40.441 40.800 -0.074 0.000 0.936 111 D HN 0.552 nan 8.370 nan 0.000 0.462 112 D N -0.612 119.756 120.400 -0.054 0.000 2.328 112 D HA -0.046 4.595 4.640 0.002 0.000 0.221 112 D C 0.743 177.015 176.300 -0.045 0.000 1.072 112 D CA 0.140 54.110 54.000 -0.050 0.000 0.850 112 D CB -0.314 40.462 40.800 -0.040 0.000 0.922 112 D HN 0.182 nan 8.370 nan 0.000 0.516 113 Q N -0.145 119.627 119.800 -0.046 0.000 2.135 113 Q HA 0.298 4.639 4.340 0.002 0.000 0.231 113 Q C 0.485 176.456 176.000 -0.048 0.000 0.817 113 Q CA -0.213 55.565 55.803 -0.041 0.000 1.073 113 Q CB 0.851 29.570 28.738 -0.032 0.000 1.176 113 Q HN 0.111 nan 8.270 nan 0.000 0.478 114 R N 0.321 120.783 120.500 -0.064 0.000 2.480 114 R HA 0.124 4.465 4.340 0.002 0.000 0.277 114 R C -0.325 175.917 176.300 -0.097 0.000 1.008 114 R CA -0.168 55.886 56.100 -0.077 0.000 1.090 114 R CB 0.282 30.530 30.300 -0.086 0.000 1.234 114 R HN 0.120 nan 8.270 nan 0.000 0.549 115 Q N 0.911 120.661 119.800 -0.083 0.000 2.349 115 Q HA 0.272 4.613 4.340 0.002 0.000 0.287 115 Q C -0.311 175.637 176.000 -0.086 0.000 1.044 115 Q CA 0.504 56.252 55.803 -0.090 0.000 0.918 115 Q CB 1.021 29.726 28.738 -0.055 0.000 1.242 115 Q HN 0.350 nan 8.270 nan 0.000 0.405 116 A N 2.446 125.207 122.820 -0.099 0.000 2.609 116 A HA 0.833 5.154 4.320 0.002 0.000 0.291 116 A C -1.245 176.347 177.584 0.014 0.000 1.096 116 A CA -0.871 51.133 52.037 -0.054 0.000 0.684 116 A CB 1.655 20.604 19.000 -0.085 0.000 1.282 116 A HN 0.625 nan 8.150 nan 0.000 0.412 117 R N -0.066 120.437 120.500 0.005 0.000 2.621 117 R HA 0.536 4.877 4.340 0.002 0.000 0.284 117 R C -1.733 174.409 176.300 -0.263 0.000 0.998 117 R CA -0.480 55.586 56.100 -0.057 0.000 0.895 117 R CB 1.763 31.972 30.300 -0.152 0.000 1.195 117 R HN 0.562 nan 8.270 nan 0.000 0.450 118 F N 2.274 121.973 119.950 -0.419 0.000 2.399 118 F HA 0.261 4.788 4.527 0.001 0.000 0.342 118 F C 0.925 176.373 175.800 -0.587 0.000 1.106 118 F CA 0.393 57.989 58.000 -0.673 0.000 1.196 118 F CB 0.729 38.949 39.000 -1.300 0.000 1.163 118 F HN 0.188 nan 8.300 nan 0.000 0.547 119 H N 1.302 120.304 119.070 -0.114 0.000 2.600 119 H HA 0.387 4.944 4.556 0.001 0.000 0.357 119 H C -1.150 174.126 175.328 -0.086 0.000 1.106 119 H CA -0.679 55.336 56.048 -0.054 0.000 1.193 119 H CB 2.074 31.693 29.762 -0.239 0.000 1.594 119 H HN 0.659 nan 8.280 nan 0.000 0.526 120 C N 4.288 123.684 119.300 0.160 0.000 2.381 120 C HA 0.516 4.977 4.460 0.002 0.000 0.328 120 C C -0.737 174.233 174.990 -0.033 0.000 1.190 120 C CA -0.337 58.698 59.018 0.029 0.000 1.369 120 C CB -0.477 27.273 27.740 0.017 0.000 2.029 120 C HN 0.563 nan 8.230 nan 0.000 0.448 121 V N 7.815 127.659 119.914 -0.116 0.000 2.357 121 V HA 0.452 4.573 4.120 0.002 0.000 0.284 121 V C -0.106 175.975 176.094 -0.022 0.000 1.018 121 V CA -0.296 61.944 62.300 -0.101 0.000 0.841 121 V CB 1.381 33.112 31.823 -0.153 0.000 0.991 121 V HN 0.801 nan 8.190 nan 0.000 0.437 122 L N 6.030 127.258 121.223 0.007 0.000 2.307 122 L HA 0.765 5.106 4.340 0.002 0.000 0.284 122 L C -0.352 176.545 176.870 0.043 0.000 1.023 122 L CA -0.661 54.187 54.840 0.014 0.000 0.810 122 L CB 1.997 44.060 42.059 0.006 0.000 1.231 122 L HN 0.630 nan 8.230 nan 0.000 0.423 123 V N 0.795 120.738 119.914 0.049 0.000 2.914 123 V HA 0.569 4.690 4.120 0.002 0.000 0.314 123 V C -1.600 174.578 176.094 0.140 0.000 1.084 123 V CA -0.709 61.642 62.300 0.085 0.000 0.963 123 V CB 2.146 34.008 31.823 0.065 0.000 1.025 123 V HN 0.576 nan 8.190 nan 0.000 0.432 124 Y N 4.221 124.524 120.300 0.005 0.000 2.327 124 Y HA 0.692 5.243 4.550 0.002 0.000 0.325 124 Y C -1.216 174.682 175.900 -0.003 0.000 0.999 124 Y CA -1.933 56.169 58.100 0.003 0.000 1.195 124 Y CB 1.495 39.962 38.460 0.012 0.000 1.132 124 Y HN 0.835 nan 8.280 nan 0.000 0.455 125 L N 7.095 128.477 121.223 0.266 0.000 2.295 125 L HA 0.470 4.811 4.340 0.002 0.000 0.285 125 L C 1.168 178.078 176.870 0.067 0.000 1.035 125 L CA -0.470 54.414 54.840 0.073 0.000 0.806 125 L CB 1.722 43.801 42.059 0.034 0.000 1.214 125 L HN 0.660 nan 8.230 nan 0.000 0.426 126 R N 0.933 121.404 120.500 -0.049 0.000 2.148 126 R HA -0.006 4.335 4.340 0.002 0.000 0.223 126 R C -0.367 176.026 176.300 0.155 0.000 1.088 126 R CA 0.758 56.875 56.100 0.028 0.000 0.985 126 R CB 0.024 30.349 30.300 0.042 0.000 0.880 126 R HN 0.730 nan 8.270 nan 0.000 0.451 127 H N -6.297 112.787 119.070 0.024 0.000 2.932 127 H HA 0.463 5.020 4.556 0.002 0.000 0.307 127 H C 0.016 175.358 175.328 0.024 0.000 1.391 127 H CA -0.317 55.745 56.048 0.023 0.000 1.130 127 H CB 0.698 30.467 29.762 0.012 0.000 1.836 127 H HN -0.150 nan 8.280 nan 0.000 0.522 128 A N 0.005 122.877 122.820 0.088 0.000 2.019 128 A HA -0.128 4.193 4.320 0.002 0.000 0.219 128 A C 1.286 178.844 177.584 -0.043 0.000 1.164 128 A CA 1.829 53.880 52.037 0.023 0.000 0.644 128 A CB -0.664 18.376 19.000 0.067 0.000 0.805 128 A HN 0.764 nan 8.150 nan 0.000 0.449 129 E N -0.168 119.998 120.200 -0.056 0.000 2.476 129 E HA 0.028 4.379 4.350 0.002 0.000 0.196 129 E C -0.479 175.935 176.600 -0.311 0.000 1.029 129 E CA -0.340 56.023 56.400 -0.063 0.000 0.896 129 E CB 0.185 29.997 29.700 0.186 0.000 1.012 129 E HN 0.471 nan 8.360 nan 0.000 0.475 130 D N 2.049 121.995 120.400 -0.757 0.000 2.412 130 D HA -0.041 4.600 4.640 0.002 0.000 0.257 130 D C -1.375 174.808 176.300 -0.195 0.000 1.217 130 D CA -1.612 52.065 54.000 -0.539 0.000 0.897 130 D CB 1.094 41.600 40.800 -0.490 0.000 1.132 130 D HN 0.001 nan 8.370 nan 0.000 0.493 131 P HA 0.017 nan 4.420 nan 0.000 0.245 131 P C 0.269 177.549 177.300 -0.034 0.000 1.206 131 P CA 0.322 63.395 63.100 -0.044 0.000 0.781 131 P CB 0.503 32.195 31.700 -0.013 0.000 0.994 132 T N 1.508 116.035 114.554 -0.044 0.000 3.658 132 T HA 0.289 4.640 4.350 0.002 0.000 0.245 132 T C -2.748 171.930 174.700 -0.037 0.000 1.292 132 T CA -1.963 60.119 62.100 -0.029 0.000 1.598 132 T CB 0.021 68.878 68.868 -0.019 0.000 0.861 132 T HN -0.049 nan 8.240 nan 0.000 0.663 133 P HA 0.163 nan 4.420 nan 0.000 0.269 133 P C -0.007 177.293 177.300 0.000 0.000 1.215 133 P CA -0.669 62.418 63.100 -0.021 0.000 0.780 133 P CB 0.715 32.418 31.700 0.005 0.000 0.898 134 L N 3.306 124.533 121.223 0.007 0.000 2.416 134 L HA 0.180 4.521 4.340 0.002 0.000 0.272 134 L C -0.623 176.292 176.870 0.076 0.000 1.161 134 L CA 0.102 54.967 54.840 0.040 0.000 0.845 134 L CB 0.440 42.530 42.059 0.052 0.000 1.119 134 L HN 0.091 nan 8.230 nan 0.000 0.464 135 V N 4.464 124.421 119.914 0.073 0.000 2.540 135 V HA 0.444 4.565 4.120 0.002 0.000 0.302 135 V C -0.678 175.476 176.094 0.100 0.000 1.035 135 V CA -0.547 61.803 62.300 0.084 0.000 0.873 135 V CB 1.600 33.472 31.823 0.082 0.000 0.992 135 V HN 0.904 nan 8.190 nan 0.000 0.428 136 C N 3.863 123.227 119.300 0.106 0.000 2.407 136 C HA 0.455 4.916 4.460 0.002 0.000 0.328 136 C C -0.171 174.916 174.990 0.162 0.000 1.137 136 C CA -0.771 58.317 59.018 0.117 0.000 1.390 136 C CB -0.111 27.681 27.740 0.087 0.000 1.989 136 C HN 1.021 nan 8.230 nan 0.000 0.432 137 H N 1.513 120.628 119.070 0.075 0.000 2.638 137 H HA 0.551 5.108 4.556 0.002 0.000 0.303 137 H C 0.356 175.743 175.328 0.098 0.000 1.034 137 H CA -0.090 56.019 56.048 0.102 0.000 1.225 137 H CB 0.804 30.642 29.762 0.127 0.000 1.394 137 H HN 0.844 nan 8.280 nan 0.000 0.477 138 G N 2.745 111.761 108.800 0.359 0.000 2.367 138 G HA2 0.424 4.385 3.960 0.002 0.000 0.314 138 G HA3 0.424 4.385 3.960 0.002 0.000 0.314 138 G C -0.881 174.205 174.900 0.310 0.000 1.130 138 G CA -0.369 44.872 45.100 0.235 0.000 0.864 138 G HN 0.635 nan 8.290 nan 0.000 0.486 139 S N 0.072 115.873 115.700 0.168 0.000 2.627 139 S HA 0.745 5.216 4.470 0.002 0.000 0.283 139 S C -1.930 172.802 174.600 0.220 0.000 1.127 139 S CA -0.893 57.359 58.200 0.087 0.000 0.863 139 S CB 2.367 65.492 63.200 -0.125 0.000 1.121 139 S HN 0.883 nan 8.310 nan 0.000 0.479 140 W N 3.046 124.325 121.300 -0.035 0.000 2.934 140 W HA 0.544 5.205 4.660 0.002 0.000 0.333 140 W C -3.240 173.387 176.519 0.180 0.000 1.035 140 W CA -2.176 55.224 57.345 0.091 0.000 1.256 140 W CB 1.562 31.117 29.460 0.159 0.000 1.306 140 W HN 0.599 nan 8.180 nan 0.000 0.430 141 P HA 0.637 nan 4.420 nan 0.000 0.281 141 P C -0.148 177.039 177.300 -0.189 0.000 1.249 141 P CA 0.289 63.415 63.100 0.043 0.000 0.810 141 P CB 2.529 34.248 31.700 0.031 0.000 1.008 142 G N -0.015 108.546 108.800 -0.398 0.000 2.650 142 G HA2 0.538 4.499 3.960 0.002 0.000 0.310 142 G HA3 0.538 4.499 3.960 0.002 0.000 0.310 142 G C -1.912 172.618 174.900 -0.618 0.000 1.270 142 G CA -0.492 44.070 45.100 -0.897 0.000 0.810 142 G HN 0.369 nan 8.290 nan 0.000 0.493 143 V N 0.955 120.494 119.914 -0.626 0.000 2.686 143 V HA 0.429 4.550 4.120 0.002 0.000 0.306 143 V C -0.583 175.342 176.094 -0.281 0.000 1.065 143 V CA -0.829 61.285 62.300 -0.310 0.000 0.894 143 V CB 1.774 33.503 31.823 -0.156 0.000 1.004 143 V HN 0.610 nan 8.190 nan 0.000 0.424 144 I N 3.873 124.332 120.570 -0.184 0.000 2.496 144 I HA 0.241 4.412 4.170 0.002 0.000 0.285 144 I C 1.221 177.289 176.117 -0.081 0.000 1.080 144 I CA 0.380 61.617 61.300 -0.105 0.000 1.404 144 I CB 1.217 39.172 38.000 -0.075 0.000 1.403 144 I HN 0.898 nan 8.210 nan 0.000 0.539 145 T N 4.339 118.870 114.554 -0.040 0.000 2.732 145 T HA 0.299 4.650 4.350 0.002 0.000 0.287 145 T C 1.075 175.754 174.700 -0.035 0.000 0.993 145 T CA -0.331 61.735 62.100 -0.056 0.000 0.966 145 T CB 1.034 69.899 68.868 -0.005 0.000 1.047 145 T HN 0.601 nan 8.240 nan 0.000 0.527 146 R N 0.118 120.592 120.500 -0.042 0.000 2.308 146 R HA 0.235 4.576 4.340 0.002 0.000 0.202 146 R C -0.370 175.931 176.300 0.001 0.000 0.898 146 R CA 0.142 56.230 56.100 -0.021 0.000 1.046 146 R CB 0.287 30.567 30.300 -0.034 0.000 1.026 146 R HN 0.702 nan 8.270 nan 0.000 0.512 147 E N -0.166 120.038 120.200 0.007 0.000 2.383 147 E HA 0.314 4.665 4.350 0.002 0.000 0.275 147 E C -2.891 173.735 176.600 0.044 0.000 0.918 147 E CA -2.670 53.745 56.400 0.024 0.000 0.764 147 E CB 1.025 30.733 29.700 0.015 0.000 1.252 147 E HN -0.230 nan 8.360 nan 0.000 0.449 148 P HA 0.413 nan 4.420 nan 0.000 0.275 148 P C -1.288 176.053 177.300 0.068 0.000 1.227 148 P CA -0.466 62.676 63.100 0.070 0.000 0.781 148 P CB 0.898 32.638 31.700 0.066 0.000 0.906 149 A N 2.149 125.021 122.820 0.085 0.000 2.408 149 A HA 0.782 5.103 4.320 0.002 0.000 0.295 149 A C -0.049 177.587 177.584 0.087 0.000 1.040 149 A CA -0.069 52.019 52.037 0.085 0.000 0.707 149 A CB 0.975 20.038 19.000 0.104 0.000 1.235 149 A HN 0.872 nan 8.150 nan 0.000 0.418 150 G N 0.780 109.623 108.800 0.071 0.000 2.690 150 G HA2 0.303 4.264 3.960 0.002 0.000 0.686 150 G HA3 0.303 4.264 3.960 0.002 0.000 0.686 150 G C 0.145 175.083 174.900 0.063 0.000 1.277 150 G CA 0.432 45.572 45.100 0.067 0.000 0.799 150 G HN 2.190 nan 8.290 nan 0.000 0.613 151 T N -1.174 113.415 114.554 0.058 0.000 3.170 151 T HA 0.615 4.966 4.350 0.002 0.000 0.288 151 T C 1.218 175.953 174.700 0.060 0.000 0.992 151 T CA 1.117 63.251 62.100 0.056 0.000 0.909 151 T CB 0.624 69.520 68.868 0.046 0.000 1.133 151 T HN 1.901 nan 8.240 nan 0.000 0.530 152 G N 0.215 109.052 108.800 0.063 0.000 2.588 152 G HA2 0.557 4.518 3.960 0.002 0.000 0.281 152 G HA3 0.557 4.518 3.960 0.002 0.000 0.281 152 G C 0.809 175.757 174.900 0.081 0.000 1.236 152 G CA 0.054 45.195 45.100 0.067 0.000 0.969 152 G HN 0.954 nan 8.290 nan 0.000 0.504 153 G N -0.751 108.109 108.800 0.100 0.000 2.574 153 G HA2 0.246 4.207 3.960 0.002 0.000 0.282 153 G HA3 0.246 4.207 3.960 0.002 0.000 0.282 153 G C -0.036 175.001 174.900 0.229 0.000 1.257 153 G CA 1.081 46.262 45.100 0.136 0.000 0.956 153 G HN 2.126 nan 8.290 nan 0.000 0.560 154 F N -3.462 116.499 119.950 0.018 0.000 2.831 154 F HA 0.712 5.239 4.527 -0.000 0.000 0.318 154 F C 1.090 176.901 175.800 0.017 0.000 1.174 154 F CA 0.370 58.375 58.000 0.008 0.000 0.918 154 F CB 0.656 39.652 39.000 -0.007 0.000 1.364 154 F HN 2.416 nan 8.300 nan 0.000 0.475 155 G N 0.848 109.719 108.800 0.118 0.000 2.591 155 G HA2 -0.364 3.597 3.960 0.002 0.000 0.298 155 G HA3 -0.364 3.597 3.960 0.002 0.000 0.298 155 G C -0.008 174.766 174.900 -0.211 0.000 1.195 155 G CA 0.751 45.797 45.100 -0.090 0.000 0.989 155 G HN 1.097 nan 8.290 nan 0.000 0.551 156 Y N 2.165 122.516 120.300 0.084 0.000 2.471 156 Y HA 0.189 4.741 4.550 0.003 0.000 0.286 156 Y C 2.408 178.404 175.900 0.159 0.000 1.188 156 Y CA 0.704 58.878 58.100 0.123 0.000 1.286 156 Y CB 0.030 38.539 38.460 0.083 0.000 1.072 156 Y HN 0.351 nan 8.280 nan 0.000 0.517 157 D N 0.922 121.427 120.400 0.175 0.000 2.133 157 D HA -0.166 4.475 4.640 0.002 0.000 0.195 157 D C -0.647 175.767 176.300 0.190 0.000 0.997 157 D CA 1.363 55.460 54.000 0.162 0.000 0.840 157 D CB -1.375 39.418 40.800 -0.011 0.000 0.947 157 D HN 0.279 nan 8.370 nan 0.000 0.452 158 P HA -0.023 nan 4.420 nan 0.000 0.230 158 P C 1.237 178.628 177.300 0.151 0.000 1.158 158 P CA 0.808 63.986 63.100 0.131 0.000 0.769 158 P CB -0.200 31.558 31.700 0.097 0.000 0.807 159 I N -7.719 112.966 120.570 0.191 0.000 4.081 159 I HA 0.347 4.518 4.170 0.002 0.000 0.333 159 I C -0.082 176.142 176.117 0.180 0.000 1.413 159 I CA -0.438 60.962 61.300 0.167 0.000 1.110 159 I CB -0.046 38.045 38.000 0.152 0.000 1.082 159 I HN -0.299 nan 8.210 nan 0.000 0.402 160 F N 2.768 122.746 119.950 0.047 0.000 2.309 160 F HA 0.476 5.003 4.527 0.001 0.000 0.366 160 F C -0.335 175.443 175.800 -0.036 0.000 1.104 160 F CA -1.334 56.638 58.000 -0.047 0.000 1.179 160 F CB 0.487 39.458 39.000 -0.048 0.000 1.437 160 F HN -0.022 nan 8.300 nan 0.000 0.528 161 F N 5.434 125.135 119.950 -0.415 0.000 2.443 161 F HA 0.463 4.990 4.527 0.001 0.000 0.353 161 F C -0.560 174.917 175.800 -0.538 0.000 1.101 161 F CA -0.332 57.462 58.000 -0.343 0.000 1.226 161 F CB 0.802 39.657 39.000 -0.242 0.000 1.140 161 F HN 0.055 nan 8.300 nan 0.000 0.557 162 V N 8.950 128.350 119.914 -0.857 0.000 2.275 162 V HA 0.171 4.292 4.120 0.002 0.000 0.272 162 V C -1.808 173.958 176.094 -0.546 0.000 1.028 162 V CA -1.281 60.669 62.300 -0.583 0.000 0.810 162 V CB 0.918 32.560 31.823 -0.300 0.000 1.043 162 V HN 0.686 nan 8.190 nan 0.000 0.453 163 P HA -0.188 nan 4.420 nan 0.000 0.216 163 P C 1.899 179.173 177.300 -0.043 0.000 1.150 163 P CA 1.855 64.952 63.100 -0.005 0.000 0.843 163 P CB 0.177 31.927 31.700 0.082 0.000 0.787 164 S N -1.205 114.474 115.700 -0.036 0.000 2.442 164 S HA -0.132 4.339 4.470 0.002 0.000 0.236 164 S C 1.512 176.103 174.600 -0.015 0.000 1.007 164 S CA 1.049 59.251 58.200 0.004 0.000 0.965 164 S CB -0.770 62.458 63.200 0.047 0.000 0.773 164 S HN 0.134 nan 8.310 nan 0.000 0.504 165 E N 0.550 120.702 120.200 -0.080 0.000 2.489 165 E HA 0.247 4.598 4.350 0.002 0.000 0.204 165 E C 1.313 177.831 176.600 -0.136 0.000 1.006 165 E CA 0.495 56.848 56.400 -0.079 0.000 0.936 165 E CB -0.085 29.582 29.700 -0.054 0.000 1.002 165 E HN 0.620 nan 8.360 nan 0.000 0.488 166 G N 2.962 111.628 108.800 -0.223 0.000 2.258 166 G HA2 -0.333 3.628 3.960 0.002 0.000 0.274 166 G HA3 -0.333 3.628 3.960 0.002 0.000 0.274 166 G C 0.203 174.952 174.900 -0.252 0.000 1.021 166 G CA 1.501 46.522 45.100 -0.132 0.000 0.798 166 G HN 0.382 nan 8.290 nan 0.000 0.507 167 K N -2.248 117.738 120.400 -0.691 0.000 2.571 167 K HA 0.724 5.045 4.320 0.002 0.000 0.289 167 K C 0.045 176.333 176.600 -0.520 0.000 1.028 167 K CA -0.424 55.629 56.287 -0.389 0.000 0.895 167 K CB 0.463 32.908 32.500 -0.093 0.000 1.534 167 K HN 0.499 nan 8.250 nan 0.000 0.421 168 T N -2.526 111.959 114.554 -0.115 0.000 2.824 168 T HA 0.430 4.781 4.350 0.002 0.000 0.277 168 T C 1.360 176.092 174.700 0.052 0.000 0.975 168 T CA -0.124 61.964 62.100 -0.019 0.000 0.966 168 T CB 1.292 70.239 68.868 0.132 0.000 1.054 168 T HN 0.688 nan 8.240 nan 0.000 0.533 169 A N 0.593 123.507 122.820 0.156 0.000 1.972 169 A HA 0.213 4.534 4.320 0.002 0.000 0.219 169 A C 2.537 180.218 177.584 0.162 0.000 1.169 169 A CA 1.636 53.819 52.037 0.243 0.000 0.635 169 A CB -1.455 17.722 19.000 0.295 0.000 0.810 169 A HN 1.236 nan 8.150 nan 0.000 0.446 170 A N -0.503 122.393 122.820 0.125 0.000 2.119 170 A HA -0.013 4.308 4.320 0.002 0.000 0.216 170 A C 1.748 179.380 177.584 0.081 0.000 1.152 170 A CA 1.219 53.312 52.037 0.093 0.000 0.708 170 A CB -0.301 18.752 19.000 0.089 0.000 0.805 170 A HN 0.630 nan 8.150 nan 0.000 0.460 171 E N -0.492 119.755 120.200 0.079 0.000 2.385 171 E HA 0.133 4.484 4.350 0.002 0.000 0.194 171 E C -0.148 176.485 176.600 0.055 0.000 1.013 171 E CA -0.257 56.179 56.400 0.061 0.000 0.866 171 E CB -0.011 29.721 29.700 0.053 0.000 0.832 171 E HN 0.560 nan 8.360 nan 0.000 0.500 172 L N 1.688 122.954 121.223 0.071 0.000 2.436 172 L HA 0.104 4.445 4.340 0.002 0.000 0.265 172 L C 1.063 177.965 176.870 0.054 0.000 1.168 172 L CA -0.510 54.371 54.840 0.069 0.000 0.815 172 L CB 0.539 42.666 42.059 0.113 0.000 1.109 172 L HN 0.062 nan 8.230 nan 0.000 0.462 173 T N -1.168 113.408 114.554 0.036 0.000 2.754 173 T HA 0.260 4.611 4.350 0.002 0.000 0.286 173 T C 1.357 176.069 174.700 0.018 0.000 0.997 173 T CA 0.074 62.190 62.100 0.025 0.000 0.982 173 T CB 1.017 69.893 68.868 0.014 0.000 1.027 173 T HN 0.701 nan 8.240 nan 0.000 0.529 174 R N 0.708 121.214 120.500 0.010 0.000 2.081 174 R HA -0.068 4.273 4.340 0.002 0.000 0.235 174 R C 2.161 178.444 176.300 -0.027 0.000 1.131 174 R CA 2.307 58.405 56.100 -0.003 0.000 0.960 174 R CB -1.871 28.427 30.300 -0.003 0.000 0.856 174 R HN 0.879 nan 8.270 nan 0.000 0.436 175 E N 0.605 120.790 120.200 -0.025 0.000 2.072 175 E HA -0.097 4.254 4.350 0.002 0.000 0.191 175 E C 1.976 178.548 176.600 -0.046 0.000 0.985 175 E CA 1.484 57.862 56.400 -0.037 0.000 0.801 175 E CB -0.110 29.574 29.700 -0.027 0.000 0.750 175 E HN 0.807 nan 8.360 nan 0.000 0.452 176 E N 0.624 120.808 120.200 -0.027 0.000 2.031 176 E HA -0.192 4.159 4.350 0.002 0.000 0.193 176 E C 2.037 178.607 176.600 -0.050 0.000 0.994 176 E CA 1.140 57.527 56.400 -0.022 0.000 0.800 176 E CB -0.079 29.627 29.700 0.010 0.000 0.752 176 E HN 0.104 nan 8.360 nan 0.000 0.447 177 K N 0.645 121.021 120.400 -0.041 0.000 2.026 177 K HA -0.115 4.206 4.320 0.002 0.000 0.208 177 K C 2.288 178.737 176.600 -0.253 0.000 1.048 177 K CA 1.448 57.674 56.287 -0.101 0.000 0.929 177 K CB -0.031 32.464 32.500 -0.009 0.000 0.713 177 K HN -0.081 nan 8.250 nan 0.000 0.439 178 S N 0.294 115.889 115.700 -0.175 0.000 2.419 178 S HA -0.116 4.355 4.470 0.002 0.000 0.235 178 S C 1.802 176.274 174.600 -0.213 0.000 1.019 178 S CA 1.093 59.175 58.200 -0.195 0.000 0.982 178 S CB -0.166 62.958 63.200 -0.127 0.000 0.789 178 S HN 0.525 nan 8.310 nan 0.000 0.490 179 A N 1.127 123.838 122.820 -0.182 0.000 2.014 179 A HA 0.116 4.437 4.320 0.002 0.000 0.218 179 A C 1.823 179.278 177.584 -0.215 0.000 1.163 179 A CA 1.076 53.017 52.037 -0.159 0.000 0.652 179 A CB -0.436 18.503 19.000 -0.102 0.000 0.808 179 A HN 0.695 nan 8.150 nan 0.000 0.449 180 I N -3.387 116.974 120.570 -0.347 0.000 4.338 180 I HA 0.229 4.400 4.170 0.002 0.000 0.329 180 I C 0.724 176.245 176.117 -0.992 0.000 1.378 180 I CA 0.164 61.181 61.300 -0.473 0.000 1.170 180 I CB 0.128 37.955 38.000 -0.288 0.000 1.206 180 I HN 0.148 nan 8.210 nan 0.000 0.432 181 S N 1.515 116.584 115.700 -1.052 0.000 2.634 181 S HA 0.104 4.575 4.470 0.002 0.000 0.261 181 S C 1.563 175.841 174.600 -0.537 0.000 1.271 181 S CA 0.311 57.743 58.200 -1.280 0.000 0.985 181 S CB 0.267 62.947 63.200 -0.866 0.000 0.968 181 S HN 0.515 nan 8.310 nan 0.000 0.568 182 H N 0.956 119.860 119.070 -0.277 0.000 2.352 182 H HA -0.113 4.444 4.556 0.001 0.000 0.299 182 H C 2.069 177.336 175.328 -0.102 0.000 1.097 182 H CA 1.957 57.971 56.048 -0.057 0.000 1.311 182 H CB -0.682 29.122 29.762 0.071 0.000 1.377 182 H HN 0.742 nan 8.280 nan 0.000 0.504 183 R N 1.144 121.247 120.500 -0.663 0.000 2.090 183 R HA -0.038 4.303 4.340 0.002 0.000 0.228 183 R C 2.769 178.910 176.300 -0.264 0.000 1.110 183 R CA 1.096 56.943 56.100 -0.423 0.000 0.973 183 R CB -0.471 29.543 30.300 -0.476 0.000 0.869 183 R HN 0.447 nan 8.270 nan 0.000 0.440 184 G N 0.439 109.062 108.800 -0.295 0.000 2.446 184 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 184 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 184 G C 1.224 176.035 174.900 -0.149 0.000 1.168 184 G CA 0.636 45.606 45.100 -0.216 0.000 0.771 184 G HN 0.408 nan 8.290 nan 0.000 0.551 185 Q N 0.130 119.847 119.800 -0.140 0.000 2.119 185 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 185 Q C 3.004 178.990 176.000 -0.023 0.000 0.972 185 Q CA 1.122 56.886 55.803 -0.065 0.000 0.847 185 Q CB -0.234 28.483 28.738 -0.034 0.000 0.903 185 Q HN 0.490 nan 8.270 nan 0.000 0.433 186 A N 0.912 123.718 122.820 -0.023 0.000 1.898 186 A HA -0.130 4.191 4.320 0.002 0.000 0.216 186 A C 2.073 179.650 177.584 -0.012 0.000 1.181 186 A CA 0.956 52.999 52.037 0.009 0.000 0.620 186 A CB -0.597 18.408 19.000 0.008 0.000 0.819 186 A HN 0.263 nan 8.150 nan 0.000 0.442 187 L N -0.468 120.724 121.223 -0.051 0.000 2.046 187 L HA -0.206 4.135 4.340 0.002 0.000 0.208 187 L C 3.205 180.060 176.870 -0.024 0.000 1.077 187 L CA 1.776 56.585 54.840 -0.052 0.000 0.747 187 L CB -0.659 41.349 42.059 -0.085 0.000 0.896 187 L HN 0.510 nan 8.230 nan 0.000 0.432 188 K N 0.560 120.946 120.400 -0.024 0.000 2.063 188 K HA -0.148 4.173 4.320 0.002 0.000 0.208 188 K C 1.884 178.500 176.600 0.027 0.000 1.048 188 K CA 1.749 58.036 56.287 -0.001 0.000 0.928 188 K CB -1.203 31.289 32.500 -0.014 0.000 0.713 188 K HN 0.281 nan 8.250 nan 0.000 0.442 189 L N -0.412 120.828 121.223 0.029 0.000 2.017 189 L HA -0.131 4.210 4.340 0.002 0.000 0.208 189 L C 2.710 179.619 176.870 0.066 0.000 1.073 189 L CA 1.231 56.100 54.840 0.049 0.000 0.745 189 L CB -0.419 41.675 42.059 0.057 0.000 0.894 189 L HN 0.432 nan 8.230 nan 0.000 0.432 190 L N 0.187 121.447 121.223 0.061 0.000 1.955 190 L HA -0.221 4.120 4.340 0.002 0.000 0.213 190 L C 2.393 179.339 176.870 0.128 0.000 1.072 190 L CA 1.990 56.881 54.840 0.085 0.000 0.755 190 L CB -0.712 41.373 42.059 0.044 0.000 0.888 190 L HN 0.220 nan 8.230 nan 0.000 0.432 191 L N -0.551 120.735 121.223 0.105 0.000 2.042 191 L HA -0.195 4.146 4.340 0.002 0.000 0.210 191 L C 1.920 178.952 176.870 0.270 0.000 1.076 191 L CA 2.242 57.195 54.840 0.188 0.000 0.749 191 L CB -1.239 40.868 42.059 0.080 0.000 0.893 191 L HN 0.307 nan 8.230 nan 0.000 0.432 192 D N 0.469 120.955 120.400 0.145 0.000 2.144 192 D HA -0.105 4.536 4.640 0.002 0.000 0.200 192 D C 2.256 178.612 176.300 0.093 0.000 0.978 192 D CA 1.643 55.703 54.000 0.101 0.000 0.833 192 D CB -0.306 40.529 40.800 0.060 0.000 0.961 192 D HN 0.571 nan 8.370 nan 0.000 0.470 193 A N 0.529 123.413 122.820 0.108 0.000 1.969 193 A HA -0.028 4.293 4.320 0.002 0.000 0.218 193 A C 1.802 179.454 177.584 0.112 0.000 1.169 193 A CA 0.416 52.508 52.037 0.091 0.000 0.635 193 A CB -0.636 18.419 19.000 0.092 0.000 0.810 193 A HN 0.224 nan 8.150 nan 0.000 0.445 194 L N -0.657 120.696 121.223 0.215 0.000 3.062 194 L HA 0.070 4.411 4.340 0.002 0.000 0.264 194 L C 1.494 178.362 176.870 -0.004 0.000 1.242 194 L CA 0.339 55.336 54.840 0.262 0.000 1.072 194 L CB -0.478 41.967 42.059 0.643 0.000 1.420 194 L HN 0.407 nan 8.230 nan 0.000 0.412 195 R N -2.290 118.193 120.500 -0.027 0.000 2.570 195 R HA 0.168 4.509 4.340 0.002 0.000 0.203 195 R C 0.081 176.348 176.300 -0.056 0.000 0.968 195 R CA -0.208 55.825 56.100 -0.111 0.000 1.514 195 R CB 0.547 30.765 30.300 -0.137 0.000 1.719 195 R HN 0.241 nan 8.270 nan 0.000 0.503 196 N N -0.231 118.459 118.700 -0.017 0.000 2.701 196 N HA 0.645 5.386 4.740 0.002 0.000 0.290 196 N C -0.525 174.983 175.510 -0.003 0.000 1.338 196 N CA -0.265 52.778 53.050 -0.012 0.000 0.799 196 N CB 2.166 40.651 38.487 -0.004 0.000 1.491 196 N HN 0.127 nan 8.380 nan 0.000 0.540 197 G N 0.000 108.798 108.800 -0.004 0.000 5.446 197 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 197 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925