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 1a6z_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSHSLHYLFM GASEQDLGLS LFEALGYVDD QLFVFYDHES RRVEPRTPWV DATA SEQUENCE SSRISSQMWL QLSQSLKGWD HMFTVDFWTI MENHNHSKES HTLQVILGcE DATA SEQUENCE MQEDNSTEGY WKYGYDGQDH LEFCPDTLDW RAAEPRAWPT KLEWERHKIR DATA SEQUENCE ARQNRAYLER DcPAQLQQLL ELGRGVLDQQ VPPLVKVTHH VTSSVTTLRc DATA SEQUENCE RALNYYPQNI TMKWLKDKQP MDAKEFEPKD VLPNGDGTYQ GWITLAVPPG DATA SEQUENCE EEQRYTcQVE HPGLDQPLIV IW 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.266 176.300 -0.057 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 5 S N 2.828 118.472 115.700 -0.092 0.000 2.693 5 S HA 0.650 5.122 4.470 0.002 0.000 0.276 5 S C -0.128 174.343 174.600 -0.217 0.000 1.192 5 S CA -0.714 57.465 58.200 -0.034 0.000 0.994 5 S CB 1.392 64.594 63.200 0.003 0.000 1.012 5 S HN 0.688 nan 8.310 nan 0.000 0.550 6 H N -0.087 119.004 119.070 0.035 0.000 2.747 6 H HA 0.690 5.247 4.556 0.002 0.000 0.371 6 H C -0.457 174.920 175.328 0.082 0.000 1.161 6 H CA -0.563 55.515 56.048 0.050 0.000 1.167 6 H CB 2.102 31.885 29.762 0.036 0.000 1.732 6 H HN 0.806 nan 8.280 nan 0.000 0.544 7 S N 1.913 117.740 115.700 0.213 0.000 2.569 7 S HA 0.592 5.064 4.470 0.002 0.000 0.280 7 S C -1.548 173.187 174.600 0.226 0.000 1.111 7 S CA -0.844 57.491 58.200 0.225 0.000 0.887 7 S CB 2.206 65.553 63.200 0.246 0.000 1.095 7 S HN 0.434 nan 8.310 nan 0.000 0.476 8 L N 2.873 124.230 121.223 0.222 0.000 2.470 8 L HA 0.727 5.068 4.340 0.002 0.000 0.268 8 L C -1.232 175.732 176.870 0.156 0.000 0.964 8 L CA -0.095 54.829 54.840 0.141 0.000 0.839 8 L CB 1.928 44.072 42.059 0.142 0.000 1.276 8 L HN 1.062 nan 8.230 nan 0.000 0.403 9 H N 2.215 121.266 119.070 -0.032 0.000 3.038 9 H HA 0.441 4.998 4.556 0.002 0.000 0.362 9 H C -1.959 173.171 175.328 -0.330 0.000 1.167 9 H CA -0.687 55.315 56.048 -0.077 0.000 1.197 9 H CB 0.871 30.702 29.762 0.116 0.000 1.840 9 H HN 0.582 nan 8.280 nan 0.000 0.540 10 Y N 1.095 121.347 120.300 -0.079 0.000 2.457 10 Y HA 0.491 5.043 4.550 0.002 0.000 0.333 10 Y C -0.417 175.262 175.900 -0.370 0.000 1.119 10 Y CA -1.001 56.871 58.100 -0.379 0.000 1.143 10 Y CB 1.831 39.858 38.460 -0.721 0.000 1.230 10 Y HN 0.402 nan 8.280 nan 0.000 0.469 11 L N 2.902 123.873 121.223 -0.420 0.000 2.385 11 L HA 0.525 4.866 4.340 0.002 0.000 0.273 11 L C -1.420 175.055 176.870 -0.659 0.000 0.990 11 L CA -0.673 53.985 54.840 -0.304 0.000 0.821 11 L CB 1.026 43.038 42.059 -0.079 0.000 1.279 11 L HN 0.410 nan 8.230 nan 0.000 0.412 12 F N 4.405 124.255 119.950 -0.167 0.000 2.532 12 F HA 0.822 5.350 4.527 0.002 0.000 0.321 12 F C 0.159 175.824 175.800 -0.225 0.000 1.089 12 F CA -0.765 57.046 58.000 -0.315 0.000 0.926 12 F CB 2.010 40.889 39.000 -0.203 0.000 1.168 12 F HN 0.317 nan 8.300 nan 0.000 0.459 13 M N 1.690 121.119 119.600 -0.285 0.000 2.413 13 M HA 0.914 5.395 4.480 0.002 0.000 0.287 13 M C -1.198 175.047 176.300 -0.092 0.000 1.186 13 M CA -0.480 54.781 55.300 -0.064 0.000 0.927 13 M CB 2.064 34.626 32.600 -0.064 0.000 1.715 13 M HN 0.713 nan 8.290 nan 0.000 0.478 14 G N 1.113 110.100 108.800 0.311 0.000 2.601 14 G HA2 0.834 4.795 3.960 0.002 0.000 0.291 14 G HA3 0.834 4.795 3.960 0.002 0.000 0.291 14 G C -2.418 172.825 174.900 0.571 0.000 1.456 14 G CA -0.234 45.177 45.100 0.518 0.000 0.804 14 G HN 1.187 nan 8.290 nan 0.000 0.499 15 A N -0.266 122.896 122.820 0.570 0.000 2.498 15 A HA 0.935 5.257 4.320 0.002 0.000 0.298 15 A C 0.247 178.012 177.584 0.301 0.000 1.075 15 A CA 0.227 52.549 52.037 0.475 0.000 0.714 15 A CB 1.561 20.696 19.000 0.225 0.000 1.299 15 A HN 2.175 nan 8.150 nan 0.000 0.407 16 S N 0.338 116.110 115.700 0.120 0.000 2.707 16 S HA 0.752 5.224 4.470 0.002 0.000 0.276 16 S C -0.403 174.155 174.600 -0.071 0.000 1.179 16 S CA -0.265 57.814 58.200 -0.200 0.000 0.992 16 S CB 1.333 64.322 63.200 -0.353 0.000 1.030 16 S HN 0.661 nan 8.310 nan 0.000 0.554 17 E N 0.248 120.399 120.200 -0.082 0.000 2.238 17 E HA 0.483 4.834 4.350 0.002 0.000 0.267 17 E C -0.432 176.148 176.600 -0.033 0.000 0.887 17 E CA -0.358 56.021 56.400 -0.035 0.000 0.769 17 E CB 1.474 31.172 29.700 -0.002 0.000 1.187 17 E HN 0.807 nan 8.360 nan 0.000 0.416 18 Q N 2.502 122.279 119.800 -0.039 0.000 2.364 18 Q HA 0.062 4.403 4.340 0.002 0.000 0.263 18 Q C 0.311 176.313 176.000 0.003 0.000 1.276 18 Q CA 0.958 56.742 55.803 -0.032 0.000 0.923 18 Q CB -0.953 27.761 28.738 -0.041 0.000 1.477 18 Q HN 0.666 nan 8.270 nan 0.000 0.484 19 D N -0.598 119.818 120.400 0.027 0.000 2.921 19 D HA -0.165 4.477 4.640 0.002 0.000 0.202 19 D C 0.149 176.482 176.300 0.054 0.000 1.082 19 D CA 1.301 55.332 54.000 0.050 0.000 1.014 19 D CB -0.574 40.249 40.800 0.039 0.000 1.120 19 D HN 0.632 nan 8.370 nan 0.000 0.416 20 L N 1.266 122.512 121.223 0.039 0.000 2.315 20 L HA 0.481 4.822 4.340 0.002 0.000 0.283 20 L C 1.441 178.352 176.870 0.068 0.000 1.089 20 L CA 0.586 55.452 54.840 0.043 0.000 0.833 20 L CB 0.241 42.315 42.059 0.026 0.000 1.170 20 L HN 0.148 nan 8.230 nan 0.000 0.442 21 G N 4.657 113.510 108.800 0.089 0.000 2.794 21 G HA2 0.240 4.201 3.960 0.002 0.000 0.249 21 G HA3 0.240 4.201 3.960 0.002 0.000 0.249 21 G C 0.280 175.260 174.900 0.134 0.000 1.236 21 G CA -0.138 45.046 45.100 0.141 0.000 0.880 21 G HN 0.834 nan 8.290 nan 0.000 0.586 22 L N -1.946 119.405 121.223 0.213 0.000 7.386 22 L HA -0.277 4.064 4.340 0.002 0.000 0.177 22 L C 0.866 177.790 176.870 0.089 0.000 1.147 22 L CA 0.997 55.942 54.840 0.176 0.000 1.322 22 L CB -1.540 40.575 42.059 0.094 0.000 2.710 22 L HN 1.040 nan 8.230 nan 0.000 1.122 23 S N -1.979 113.774 115.700 0.088 0.000 3.407 23 S HA 0.780 5.251 4.470 0.002 0.000 0.315 23 S C -0.936 173.764 174.600 0.166 0.000 1.211 23 S CA -0.495 57.758 58.200 0.087 0.000 1.148 23 S CB 1.913 65.156 63.200 0.070 0.000 1.511 23 S HN 0.672 nan 8.310 nan 0.000 0.604 24 L N -0.066 121.327 121.223 0.284 0.000 2.250 24 L HA 0.962 5.304 4.340 0.002 0.000 0.252 24 L C -2.034 175.137 176.870 0.502 0.000 1.054 24 L CA -0.864 54.152 54.840 0.293 0.000 0.856 24 L CB 2.154 44.343 42.059 0.217 0.000 1.443 24 L HN 0.787 nan 8.230 nan 0.000 0.427 25 F N 0.705 120.762 119.950 0.179 0.000 2.804 25 F HA 0.442 4.970 4.527 0.002 0.000 0.320 25 F C -1.633 174.159 175.800 -0.014 0.000 1.135 25 F CA -0.433 57.622 58.000 0.092 0.000 0.947 25 F CB 1.017 40.128 39.000 0.185 0.000 1.260 25 F HN 0.566 nan 8.300 nan 0.000 0.447 26 E N 3.114 122.582 120.200 -1.220 0.000 2.472 26 E HA 0.655 5.007 4.350 0.002 0.000 0.290 26 E C -2.245 173.741 176.600 -1.024 0.000 1.059 26 E CA -0.567 55.317 56.400 -0.859 0.000 0.861 26 E CB 1.626 31.046 29.700 -0.467 0.000 1.213 26 E HN 1.100 nan 8.360 nan 0.000 0.425 27 A N 3.742 126.126 122.820 -0.726 0.000 2.423 27 A HA 0.918 5.239 4.320 0.002 0.000 0.304 27 A C -1.466 175.773 177.584 -0.576 0.000 1.104 27 A CA -0.621 51.001 52.037 -0.691 0.000 0.757 27 A CB 1.127 19.814 19.000 -0.522 0.000 1.313 27 A HN 0.429 nan 8.150 nan 0.000 0.423 28 L N 0.456 121.355 121.223 -0.541 0.000 2.445 28 L HA 0.732 5.074 4.340 0.002 0.000 0.262 28 L C 0.165 176.738 176.870 -0.496 0.000 0.974 28 L CA -0.740 53.840 54.840 -0.433 0.000 0.822 28 L CB 2.669 44.569 42.059 -0.264 0.000 1.339 28 L HN 0.877 nan 8.230 nan 0.000 0.409 29 G N 0.799 109.124 108.800 -0.792 0.000 2.530 29 G HA2 0.688 4.649 3.960 0.002 0.000 0.316 29 G HA3 0.688 4.649 3.960 0.002 0.000 0.316 29 G C -1.908 172.276 174.900 -1.194 0.000 1.298 29 G CA -0.221 44.175 45.100 -1.174 0.000 0.948 29 G HN 0.309 nan 8.290 nan 0.000 0.486 30 Y N 0.646 120.500 120.300 -0.745 0.000 2.425 30 Y HA 0.587 5.139 4.550 0.002 0.000 0.344 30 Y C -0.133 175.707 175.900 -0.100 0.000 0.969 30 Y CA -0.984 56.888 58.100 -0.380 0.000 1.052 30 Y CB 2.810 40.887 38.460 -0.639 0.000 1.215 30 Y HN 0.474 nan 8.280 nan 0.000 0.451 31 V N 3.522 123.662 119.914 0.376 0.000 2.483 31 V HA 0.473 4.595 4.120 0.002 0.000 0.297 31 V C -0.806 175.469 176.094 0.300 0.000 1.027 31 V CA -0.673 61.799 62.300 0.287 0.000 0.855 31 V CB 1.312 33.273 31.823 0.229 0.000 0.995 31 V HN 0.885 nan 8.190 nan 0.000 0.424 32 D N 4.735 125.281 120.400 0.244 0.000 2.689 32 D HA -0.164 4.477 4.640 0.002 0.000 0.237 32 D C 0.468 176.915 176.300 0.245 0.000 1.148 32 D CA 1.577 55.701 54.000 0.207 0.000 0.656 32 D CB -0.765 40.153 40.800 0.196 0.000 1.050 32 D HN 1.021 nan 8.370 nan 0.000 0.426 33 D N -1.494 119.072 120.400 0.277 0.000 2.983 33 D HA -0.237 4.404 4.640 0.002 0.000 0.225 33 D C 0.141 176.717 176.300 0.460 0.000 1.174 33 D CA 0.921 55.109 54.000 0.314 0.000 0.831 33 D CB -0.668 40.242 40.800 0.184 0.000 1.104 33 D HN 0.515 nan 8.370 nan 0.000 0.421 34 Q N 0.172 120.253 119.800 0.468 0.000 2.348 34 Q HA 0.390 4.731 4.340 0.002 0.000 0.265 34 Q C -0.288 175.875 176.000 0.271 0.000 0.998 34 Q CA -0.894 55.178 55.803 0.448 0.000 0.831 34 Q CB 1.812 30.876 28.738 0.544 0.000 1.251 34 Q HN 0.255 nan 8.270 nan 0.000 0.456 35 L N 5.035 126.258 121.223 0.000 0.000 2.477 35 L HA 0.058 4.399 4.340 0.002 0.000 0.272 35 L C 0.117 176.835 176.870 -0.254 0.000 1.157 35 L CA 0.726 55.257 54.840 -0.514 0.000 0.889 35 L CB -0.094 41.582 42.059 -0.638 0.000 1.158 35 L HN 0.634 nan 8.230 nan 0.000 0.473 36 F N 4.280 124.041 119.950 -0.314 0.000 2.752 36 F HA 0.504 5.032 4.527 0.002 0.000 0.310 36 F C -0.175 175.558 175.800 -0.111 0.000 1.097 36 F CA -0.292 57.547 58.000 -0.269 0.000 1.238 36 F CB -0.018 38.841 39.000 -0.235 0.000 1.061 36 F HN 0.238 nan 8.300 nan 0.000 0.591 37 V N 1.382 120.861 119.914 -0.724 0.000 2.888 37 V HA 0.588 4.709 4.120 0.002 0.000 0.309 37 V C -1.998 173.957 176.094 -0.232 0.000 1.114 37 V CA -1.138 60.975 62.300 -0.312 0.000 0.940 37 V CB 2.276 33.898 31.823 -0.336 0.000 1.021 37 V HN 0.242 nan 8.190 nan 0.000 0.426 38 F N 6.506 126.367 119.950 -0.148 0.000 2.561 38 F HA 0.830 5.358 4.527 0.002 0.000 0.321 38 F C -1.709 174.102 175.800 0.018 0.000 1.065 38 F CA -0.699 57.230 58.000 -0.119 0.000 0.934 38 F CB 2.029 40.968 39.000 -0.102 0.000 1.215 38 F HN 0.649 nan 8.300 nan 0.000 0.471 39 Y N 3.826 123.529 120.300 -0.997 0.000 2.441 39 Y HA 0.432 4.983 4.550 0.002 0.000 0.334 39 Y C -1.770 173.662 175.900 -0.779 0.000 1.061 39 Y CA -0.796 56.953 58.100 -0.584 0.000 1.032 39 Y CB 1.464 39.728 38.460 -0.325 0.000 1.266 39 Y HN 0.740 nan 8.280 nan 0.000 0.441 40 D N 1.341 121.181 120.400 -0.933 0.000 2.414 40 D HA 0.279 4.921 4.640 0.002 0.000 0.241 40 D C -0.150 175.797 176.300 -0.589 0.000 1.008 40 D CA -0.092 53.579 54.000 -0.549 0.000 1.001 40 D CB 1.208 41.949 40.800 -0.098 0.000 1.277 40 D HN 0.718 nan 8.370 nan 0.000 0.538 41 H N 0.623 119.566 119.070 -0.212 0.000 2.545 41 H HA 0.201 4.758 4.556 0.002 0.000 0.283 41 H C 1.590 176.894 175.328 -0.039 0.000 0.997 41 H CA 1.614 57.628 56.048 -0.056 0.000 1.269 41 H CB 0.123 30.002 29.762 0.195 0.000 1.451 41 H HN 0.525 nan 8.280 nan 0.000 0.508 42 E N 0.492 120.746 120.200 0.090 0.000 2.077 42 E HA -0.145 4.206 4.350 0.002 0.000 0.193 42 E C 2.255 178.869 176.600 0.024 0.000 0.989 42 E CA 2.059 58.480 56.400 0.035 0.000 0.800 42 E CB -0.789 28.938 29.700 0.045 0.000 0.746 42 E HN 0.602 nan 8.360 nan 0.000 0.452 43 S N -2.100 113.607 115.700 0.012 0.000 2.483 43 S HA 0.146 4.617 4.470 0.002 0.000 0.221 43 S C 1.462 176.056 174.600 -0.010 0.000 1.030 43 S CA 0.599 58.805 58.200 0.011 0.000 0.925 43 S CB 0.522 63.740 63.200 0.030 0.000 0.795 43 S HN 0.380 nan 8.310 nan 0.000 0.511 44 R N 1.404 121.852 120.500 -0.088 0.000 3.953 44 R HA -0.136 4.205 4.340 0.002 0.000 0.340 44 R C -0.643 175.616 176.300 -0.067 0.000 1.195 44 R CA 1.172 57.202 56.100 -0.116 0.000 0.929 44 R CB -1.858 28.474 30.300 0.053 0.000 1.402 44 R HN 0.882 nan 8.270 nan 0.000 0.540 45 R N -1.084 119.376 120.500 -0.067 0.000 2.460 45 R HA 0.542 4.883 4.340 0.002 0.000 0.303 45 R C 0.038 176.415 176.300 0.128 0.000 0.968 45 R CA -0.856 55.286 56.100 0.069 0.000 0.889 45 R CB 1.524 31.882 30.300 0.096 0.000 1.123 45 R HN -0.103 nan 8.270 nan 0.000 0.455 46 V N 2.832 122.889 119.914 0.238 0.000 2.322 46 V HA 0.147 4.269 4.120 0.002 0.000 0.258 46 V C 0.106 176.488 176.094 0.479 0.000 1.074 46 V CA -0.528 61.936 62.300 0.273 0.000 0.909 46 V CB 0.041 31.872 31.823 0.013 0.000 1.090 46 V HN 0.782 nan 8.190 nan 0.000 0.486 47 E N 6.705 127.174 120.200 0.449 0.000 2.318 47 E HA 0.439 4.791 4.350 0.002 0.000 0.265 47 E C -2.515 174.408 176.600 0.539 0.000 1.069 47 E CA -1.877 54.784 56.400 0.436 0.000 0.893 47 E CB 1.050 30.898 29.700 0.246 0.000 1.076 47 E HN 0.422 nan 8.360 nan 0.000 0.414 48 P HA 0.301 nan 4.420 nan 0.000 0.283 48 P C -0.250 177.063 177.300 0.023 0.000 1.271 48 P CA -0.639 62.568 63.100 0.178 0.000 0.841 48 P CB 1.169 32.691 31.700 -0.296 0.000 1.122 49 R N -0.735 119.738 120.500 -0.045 0.000 2.541 49 R HA 0.248 4.589 4.340 0.002 0.000 0.332 49 R C 0.228 176.400 176.300 -0.214 0.000 0.951 49 R CA 0.315 56.336 56.100 -0.132 0.000 1.136 49 R CB 0.064 30.275 30.300 -0.149 0.000 1.449 49 R HN 0.688 nan 8.270 nan 0.000 0.531 50 T N -3.366 111.004 114.554 -0.308 0.000 2.883 50 T HA 0.435 4.786 4.350 0.002 0.000 0.301 50 T C -2.415 172.070 174.700 -0.359 0.000 1.158 50 T CA -1.487 60.353 62.100 -0.434 0.000 1.007 50 T CB 2.894 71.148 68.868 -1.024 0.000 1.186 50 T HN -0.299 nan 8.240 nan 0.000 0.499 51 P HA 0.048 nan 4.420 nan 0.000 0.216 51 P C 1.268 178.550 177.300 -0.030 0.000 1.153 51 P CA 0.998 64.051 63.100 -0.080 0.000 0.848 51 P CB -0.209 31.502 31.700 0.018 0.000 0.787 52 W N 0.447 121.729 121.300 -0.029 0.000 2.525 52 W HA 0.161 4.822 4.660 0.002 0.000 0.259 52 W C 0.424 176.931 176.519 -0.021 0.000 1.253 52 W CA 0.706 58.036 57.345 -0.025 0.000 1.262 52 W CB -1.123 28.328 29.460 -0.015 0.000 1.122 52 W HN -0.163 nan 8.180 nan 0.000 0.607 53 V N 1.468 121.131 119.914 -0.418 0.000 2.271 53 V HA 0.706 4.827 4.120 0.002 0.000 0.259 53 V C 0.426 176.336 176.094 -0.306 0.000 1.030 53 V CA -0.105 62.048 62.300 -0.244 0.000 0.957 53 V CB -0.209 31.428 31.823 -0.310 0.000 1.186 53 V HN 0.336 nan 8.190 nan 0.000 0.471 54 S N 0.615 116.113 115.700 -0.338 0.000 2.687 54 S HA 0.795 5.266 4.470 0.002 0.000 0.283 54 S C 1.552 175.628 174.600 -0.873 0.000 1.170 54 S CA 0.162 58.028 58.200 -0.557 0.000 1.008 54 S CB 0.996 64.002 63.200 -0.323 0.000 1.026 54 S HN 1.632 nan 8.310 nan 0.000 0.541 55 S N 0.506 115.538 115.700 -1.114 0.000 2.351 55 S HA 0.033 4.504 4.470 0.002 0.000 0.220 55 S C 2.312 176.631 174.600 -0.469 0.000 1.035 55 S CA 2.680 60.159 58.200 -1.201 0.000 1.031 55 S CB -0.836 61.965 63.200 -0.664 0.000 0.928 55 S HN 1.262 nan 8.310 nan 0.000 0.433 56 R N 0.177 120.507 120.500 -0.284 0.000 2.100 56 R HA 0.594 4.935 4.340 0.002 0.000 0.220 56 R C 1.596 177.837 176.300 -0.099 0.000 1.091 56 R CA 0.935 56.956 56.100 -0.131 0.000 0.986 56 R CB -1.724 28.520 30.300 -0.094 0.000 0.888 56 R HN 1.147 nan 8.270 nan 0.000 0.444 57 I N 0.814 121.305 120.570 -0.131 0.000 2.576 57 I HA 0.475 4.647 4.170 0.002 0.000 0.288 57 I C 0.865 176.960 176.117 -0.037 0.000 1.126 57 I CA 0.459 61.715 61.300 -0.073 0.000 1.362 57 I CB -1.208 36.744 38.000 -0.079 0.000 1.419 57 I HN 0.573 nan 8.210 nan 0.000 0.533 58 S N 3.261 118.964 115.700 0.005 0.000 3.697 58 S HA -0.130 4.341 4.470 0.002 0.000 0.388 58 S C 1.391 176.034 174.600 0.073 0.000 0.941 58 S CA 0.921 59.148 58.200 0.043 0.000 1.247 58 S CB -1.555 61.684 63.200 0.064 0.000 0.904 58 S HN 2.210 nan 8.310 nan 0.000 0.518 59 S N -0.434 115.304 115.700 0.064 0.000 2.660 59 S HA -0.057 4.415 4.470 0.002 0.000 0.228 59 S C 1.471 176.168 174.600 0.161 0.000 0.966 59 S CA 0.470 58.745 58.200 0.125 0.000 0.940 59 S CB -0.073 63.176 63.200 0.081 0.000 0.773 59 S HN 0.798 nan 8.310 nan 0.000 0.535 60 Q N 0.971 120.844 119.800 0.122 0.000 2.046 60 Q HA -0.001 4.340 4.340 0.002 0.000 0.200 60 Q C 2.156 178.231 176.000 0.125 0.000 0.975 60 Q CA 1.526 57.390 55.803 0.103 0.000 0.836 60 Q CB -0.485 28.297 28.738 0.074 0.000 0.896 60 Q HN 0.669 nan 8.270 nan 0.000 0.428 61 M N 0.145 119.838 119.600 0.155 0.000 2.200 61 M HA -0.066 4.415 4.480 0.002 0.000 0.265 61 M C 1.731 178.160 176.300 0.215 0.000 1.066 61 M CA 1.242 56.640 55.300 0.163 0.000 1.127 61 M CB -0.119 32.582 32.600 0.170 0.000 1.379 61 M HN 0.365 nan 8.290 nan 0.000 0.420 62 W N 1.023 122.360 121.300 0.062 0.000 2.424 62 W HA -0.216 4.444 4.660 0.001 0.000 0.264 62 W C 1.764 178.319 176.519 0.059 0.000 1.229 62 W CA 1.602 58.990 57.345 0.072 0.000 1.208 62 W CB -0.079 29.417 29.460 0.060 0.000 1.127 62 W HN 0.391 nan 8.180 nan 0.000 0.588 63 L N 0.593 121.913 121.223 0.161 0.000 2.022 63 L HA -0.216 4.125 4.340 0.002 0.000 0.204 63 L C 2.463 179.321 176.870 -0.020 0.000 1.076 63 L CA 2.246 57.127 54.840 0.068 0.000 0.749 63 L CB -1.844 40.262 42.059 0.080 0.000 0.903 63 L HN 0.209 nan 8.230 nan 0.000 0.439 64 Q N -0.504 119.289 119.800 -0.012 0.000 2.167 64 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 64 Q C 2.252 178.190 176.000 -0.104 0.000 0.970 64 Q CA 1.971 57.743 55.803 -0.053 0.000 0.855 64 Q CB -0.350 28.374 28.738 -0.023 0.000 0.911 64 Q HN 0.681 nan 8.270 nan 0.000 0.438 65 L N 1.318 122.486 121.223 -0.092 0.000 2.141 65 L HA -0.111 4.231 4.340 0.002 0.000 0.209 65 L C 2.675 179.381 176.870 -0.274 0.000 1.094 65 L CA 1.878 56.641 54.840 -0.129 0.000 0.763 65 L CB -0.428 41.575 42.059 -0.093 0.000 0.908 65 L HN 0.466 nan 8.230 nan 0.000 0.437 66 S N -1.159 114.344 115.700 -0.330 0.000 2.461 66 S HA -0.204 4.267 4.470 0.002 0.000 0.228 66 S C 1.980 176.447 174.600 -0.222 0.000 1.005 66 S CA 1.117 59.128 58.200 -0.315 0.000 0.942 66 S CB -0.298 62.740 63.200 -0.269 0.000 0.776 66 S HN 0.623 nan 8.310 nan 0.000 0.514 67 Q N 0.214 119.896 119.800 -0.196 0.000 2.089 67 Q HA -0.020 4.321 4.340 0.002 0.000 0.195 67 Q C 2.114 177.935 176.000 -0.297 0.000 0.963 67 Q CA 1.379 57.067 55.803 -0.191 0.000 0.834 67 Q CB -0.398 28.254 28.738 -0.143 0.000 0.906 67 Q HN 0.429 nan 8.270 nan 0.000 0.452 68 S N 0.756 116.243 115.700 -0.356 0.000 2.372 68 S HA -0.164 4.307 4.470 0.002 0.000 0.227 68 S C 1.879 176.103 174.600 -0.627 0.000 1.044 68 S CA 1.581 59.406 58.200 -0.625 0.000 1.050 68 S CB -0.322 62.555 63.200 -0.539 0.000 0.901 68 S HN 0.406 nan 8.310 nan 0.000 0.447 69 L N 0.758 121.779 121.223 -0.335 0.000 2.072 69 L HA -0.051 4.290 4.340 0.002 0.000 0.205 69 L C 2.531 179.130 176.870 -0.452 0.000 1.079 69 L CA 1.018 55.702 54.840 -0.260 0.000 0.752 69 L CB -0.431 41.308 42.059 -0.535 0.000 0.906 69 L HN 0.169 nan 8.230 nan 0.000 0.436 70 K N 0.299 120.418 120.400 -0.468 0.000 2.147 70 K HA -0.106 4.215 4.320 0.002 0.000 0.205 70 K C 2.079 178.474 176.600 -0.342 0.000 1.049 70 K CA 1.407 57.466 56.287 -0.379 0.000 0.936 70 K CB -0.497 31.878 32.500 -0.209 0.000 0.722 70 K HN 0.411 nan 8.250 nan 0.000 0.446 71 G N 0.691 109.310 108.800 -0.301 0.000 2.404 71 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 71 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 71 G C 1.175 175.960 174.900 -0.192 0.000 1.174 71 G CA 0.171 45.124 45.100 -0.246 0.000 0.780 71 G HN 0.248 nan 8.290 nan 0.000 0.537 72 W N 1.321 122.469 121.300 -0.254 0.000 2.374 72 W HA -0.016 4.645 4.660 0.002 0.000 0.288 72 W C 2.178 178.513 176.519 -0.305 0.000 1.218 72 W CA 1.084 58.233 57.345 -0.327 0.000 1.245 72 W CB -0.583 28.596 29.460 -0.468 0.000 1.126 72 W HN 0.259 nan 8.180 nan 0.000 0.545 73 D N -0.904 119.414 120.400 -0.137 0.000 2.092 73 D HA -0.210 4.431 4.640 0.002 0.000 0.193 73 D C 1.974 178.107 176.300 -0.278 0.000 0.994 73 D CA 1.641 55.349 54.000 -0.488 0.000 0.828 73 D CB -0.373 40.050 40.800 -0.629 0.000 0.963 73 D HN 0.045 nan 8.370 nan 0.000 0.450 74 H N 0.076 119.082 119.070 -0.106 0.000 2.290 74 H HA -0.111 4.446 4.556 0.002 0.000 0.298 74 H C 2.207 177.565 175.328 0.049 0.000 1.087 74 H CA 1.401 57.441 56.048 -0.015 0.000 1.291 74 H CB -0.732 29.012 29.762 -0.029 0.000 1.369 74 H HN 0.288 nan 8.280 nan 0.000 0.492 75 M N -0.253 119.453 119.600 0.178 0.000 2.080 75 M HA -0.202 4.279 4.480 0.002 0.000 0.260 75 M C 2.267 178.686 176.300 0.199 0.000 1.068 75 M CA 1.671 57.060 55.300 0.148 0.000 1.109 75 M CB -0.272 32.417 32.600 0.148 0.000 1.342 75 M HN 0.156 nan 8.290 nan 0.000 0.405 76 F N 0.915 120.886 119.950 0.034 0.000 2.095 76 F HA -0.223 4.306 4.527 0.002 0.000 0.298 76 F C 2.003 177.924 175.800 0.201 0.000 1.104 76 F CA 2.389 60.443 58.000 0.090 0.000 1.232 76 F CB -0.860 38.162 39.000 0.036 0.000 0.987 76 F HN 0.153 nan 8.300 nan 0.000 0.475 77 T N 0.346 115.147 114.554 0.411 0.000 2.684 77 T HA -0.204 4.148 4.350 0.002 0.000 0.267 77 T C 2.151 177.088 174.700 0.395 0.000 1.036 77 T CA 1.824 64.171 62.100 0.413 0.000 1.148 77 T CB -0.864 68.249 68.868 0.407 0.000 0.863 77 T HN 0.174 nan 8.240 nan 0.000 0.436 78 V N 2.055 122.147 119.914 0.297 0.000 2.287 78 V HA -0.191 3.930 4.120 0.002 0.000 0.248 78 V C 2.426 178.664 176.094 0.240 0.000 1.053 78 V CA 1.858 64.311 62.300 0.255 0.000 1.027 78 V CB -0.628 31.276 31.823 0.134 0.000 0.646 78 V HN 0.409 nan 8.190 nan 0.000 0.447 79 D N -0.555 119.944 120.400 0.165 0.000 2.117 79 D HA -0.164 4.477 4.640 0.002 0.000 0.197 79 D C 1.934 178.310 176.300 0.127 0.000 0.987 79 D CA 1.122 55.216 54.000 0.157 0.000 0.829 79 D CB -0.355 40.538 40.800 0.155 0.000 0.961 79 D HN 0.355 nan 8.370 nan 0.000 0.460 80 F N 0.155 119.994 119.950 -0.185 0.000 2.095 80 F HA -0.173 4.355 4.527 0.002 0.000 0.298 80 F C 2.021 177.688 175.800 -0.221 0.000 1.104 80 F CA 1.019 58.841 58.000 -0.297 0.000 1.232 80 F CB -0.960 37.767 39.000 -0.456 0.000 0.987 80 F HN 0.053 nan 8.300 nan 0.000 0.475 81 W N 0.233 121.641 121.300 0.179 0.000 2.358 81 W HA -0.192 4.469 4.660 0.002 0.000 0.303 81 W C 2.633 179.180 176.519 0.047 0.000 1.208 81 W CA 2.002 59.383 57.345 0.060 0.000 1.274 81 W CB -1.000 28.477 29.460 0.029 0.000 1.138 81 W HN -0.160 nan 8.180 nan 0.000 0.515 82 T N 0.874 115.585 114.554 0.262 0.000 2.684 82 T HA -0.228 4.123 4.350 0.002 0.000 0.267 82 T C 1.693 176.397 174.700 0.007 0.000 1.036 82 T CA 1.750 63.926 62.100 0.127 0.000 1.148 82 T CB -0.489 68.459 68.868 0.133 0.000 0.863 82 T HN 0.035 nan 8.240 nan 0.000 0.436 83 I N 0.330 120.871 120.570 -0.049 0.000 2.179 83 I HA -0.165 4.006 4.170 0.002 0.000 0.242 83 I C 2.585 178.590 176.117 -0.186 0.000 1.088 83 I CA 1.280 62.452 61.300 -0.214 0.000 1.357 83 I CB -0.277 37.478 38.000 -0.408 0.000 1.051 83 I HN 0.244 nan 8.210 nan 0.000 0.409 84 M N -0.072 119.482 119.600 -0.077 0.000 2.086 84 M HA -0.257 4.224 4.480 0.002 0.000 0.261 84 M C 2.175 178.509 176.300 0.057 0.000 1.067 84 M CA 1.904 57.205 55.300 0.002 0.000 1.116 84 M CB -0.292 32.312 32.600 0.008 0.000 1.348 84 M HN 0.134 nan 8.290 nan 0.000 0.407 85 E N -0.031 120.232 120.200 0.105 0.000 2.204 85 E HA -0.157 4.195 4.350 0.002 0.000 0.195 85 E C 0.962 177.568 176.600 0.010 0.000 0.990 85 E CA 0.709 57.171 56.400 0.102 0.000 0.821 85 E CB 0.006 29.791 29.700 0.142 0.000 0.750 85 E HN 0.400 nan 8.360 nan 0.000 0.477 86 N N -0.460 118.215 118.700 -0.042 0.000 2.449 86 N HA -0.019 4.722 4.740 0.002 0.000 0.191 86 N C 0.152 175.514 175.510 -0.246 0.000 1.161 86 N CA 0.548 53.517 53.050 -0.135 0.000 0.863 86 N CB 0.239 38.612 38.487 -0.190 0.000 0.980 86 N HN 0.252 nan 8.380 nan 0.000 0.458 87 H N -0.828 118.064 119.070 -0.297 0.000 3.058 87 H HA 0.263 4.820 4.556 0.002 0.000 0.266 87 H C -0.206 174.860 175.328 -0.438 0.000 1.135 87 H CA -0.202 55.549 56.048 -0.494 0.000 1.174 87 H CB 0.489 29.643 29.762 -1.013 0.000 1.581 87 H HN -0.099 nan 8.280 nan 0.000 0.553 88 N N 1.423 120.067 118.700 -0.094 0.000 2.756 88 N HA -0.221 4.520 4.740 0.002 0.000 0.248 88 N C -1.362 174.226 175.510 0.130 0.000 1.062 88 N CA 0.592 53.652 53.050 0.016 0.000 0.696 88 N CB -1.802 36.693 38.487 0.013 0.000 0.946 88 N HN 0.651 nan 8.380 nan 0.000 0.548 89 H N -1.136 118.004 119.070 0.116 0.000 2.476 89 H HA 0.517 5.074 4.556 0.002 0.000 0.328 89 H C 0.909 176.326 175.328 0.148 0.000 1.073 89 H CA 0.041 56.167 56.048 0.132 0.000 1.229 89 H CB 1.175 30.920 29.762 -0.028 0.000 1.432 89 H HN 0.362 nan 8.280 nan 0.000 0.477 90 S N 2.056 117.922 115.700 0.276 0.000 3.984 90 S HA 0.016 4.487 4.470 0.002 0.000 0.221 90 S C 1.143 175.825 174.600 0.137 0.000 1.149 90 S CA -0.616 57.703 58.200 0.197 0.000 0.950 90 S CB 0.196 63.498 63.200 0.171 0.000 1.216 90 S HN 0.336 nan 8.310 nan 0.000 0.547 91 K N 1.432 121.897 120.400 0.109 0.000 2.525 91 K HA 0.286 4.607 4.320 0.002 0.000 0.192 91 K C 0.107 176.717 176.600 0.016 0.000 1.029 91 K CA 0.380 56.702 56.287 0.059 0.000 1.029 91 K CB 0.168 32.700 32.500 0.053 0.000 0.814 91 K HN 0.321 nan 8.250 nan 0.000 0.503 92 E N 0.171 120.384 120.200 0.021 0.000 2.283 92 E HA 0.151 4.503 4.350 0.002 0.000 0.267 92 E C -0.848 175.593 176.600 -0.265 0.000 1.045 92 E CA -0.175 56.142 56.400 -0.138 0.000 0.884 92 E CB 1.882 31.526 29.700 -0.094 0.000 1.106 92 E HN -0.188 nan 8.360 nan 0.000 0.408 93 S N 1.369 116.785 115.700 -0.474 0.000 2.437 93 S HA 0.398 4.869 4.470 0.002 0.000 0.305 93 S C -0.917 173.286 174.600 -0.662 0.000 1.109 93 S CA -0.513 57.463 58.200 -0.374 0.000 1.099 93 S CB 0.197 63.268 63.200 -0.215 0.000 1.004 93 S HN 0.338 nan 8.310 nan 0.000 0.475 94 H N 1.102 120.127 119.070 -0.074 0.000 2.949 94 H HA 0.548 5.106 4.556 0.002 0.000 0.356 94 H C -0.155 175.233 175.328 0.100 0.000 1.212 94 H CA -0.614 55.377 56.048 -0.096 0.000 1.136 94 H CB 1.755 31.442 29.762 -0.125 0.000 1.869 94 H HN 0.657 nan 8.280 nan 0.000 0.556 95 T N -0.548 114.055 114.554 0.082 0.000 2.907 95 T HA 0.570 4.921 4.350 0.002 0.000 0.292 95 T C -1.047 173.559 174.700 -0.157 0.000 1.043 95 T CA -0.870 61.282 62.100 0.087 0.000 1.003 95 T CB 1.727 70.606 68.868 0.019 0.000 1.084 95 T HN 0.288 nan 8.240 nan 0.000 0.483 96 L N 1.490 122.519 121.223 -0.323 0.000 2.410 96 L HA 0.659 5.000 4.340 0.002 0.000 0.270 96 L C -1.088 175.801 176.870 0.031 0.000 0.983 96 L CA -0.262 54.350 54.840 -0.381 0.000 0.822 96 L CB 2.148 43.457 42.059 -1.249 0.000 1.285 96 L HN 0.905 nan 8.230 nan 0.000 0.409 97 Q N 3.266 123.142 119.800 0.127 0.000 2.375 97 Q HA 0.832 5.173 4.340 0.002 0.000 0.271 97 Q C -1.571 174.567 176.000 0.231 0.000 1.074 97 Q CA -0.850 55.081 55.803 0.212 0.000 0.808 97 Q CB 3.060 31.872 28.738 0.124 0.000 1.327 97 Q HN 0.540 nan 8.270 nan 0.000 0.441 98 V N 2.281 122.354 119.914 0.266 0.000 2.876 98 V HA 0.563 4.684 4.120 0.002 0.000 0.312 98 V C -0.969 175.212 176.094 0.147 0.000 1.085 98 V CA -0.836 61.552 62.300 0.147 0.000 0.945 98 V CB 2.328 34.218 31.823 0.112 0.000 1.017 98 V HN 0.671 nan 8.190 nan 0.000 0.428 99 I N 5.185 125.798 120.570 0.072 0.000 2.534 99 I HA 0.694 4.865 4.170 0.002 0.000 0.288 99 I C -1.658 174.484 176.117 0.041 0.000 1.077 99 I CA -0.576 60.776 61.300 0.088 0.000 1.051 99 I CB 1.800 39.865 38.000 0.108 0.000 1.234 99 I HN 0.746 nan 8.210 nan 0.000 0.425 100 L N 5.839 127.010 121.223 -0.088 0.000 2.506 100 L HA 1.106 5.447 4.340 0.002 0.000 0.257 100 L C -0.663 175.997 176.870 -0.350 0.000 0.964 100 L CA -0.189 54.408 54.840 -0.405 0.000 0.836 100 L CB 1.835 43.252 42.059 -1.070 0.000 1.384 100 L HN 0.690 nan 8.230 nan 0.000 0.410 101 G N -0.305 108.063 108.800 -0.721 0.000 2.321 101 G HA2 0.569 4.531 3.960 0.002 0.000 0.296 101 G HA3 0.569 4.531 3.960 0.002 0.000 0.296 101 G C -1.489 173.090 174.900 -0.535 0.000 1.287 101 G CA -0.094 44.780 45.100 -0.376 0.000 0.846 101 G HN 1.606 nan 8.290 nan 0.000 0.508 102 c N -1.371 117.174 118.600 -0.092 0.000 2.994 102 c HA 0.902 5.473 4.570 0.002 0.000 0.305 102 c C -0.639 173.558 174.090 0.178 0.000 1.251 102 c CA -1.020 55.328 56.329 0.033 0.000 1.478 102 c CB 1.241 43.767 42.510 0.027 0.000 1.922 102 c HN 1.143 nan 8.230 nan 0.000 0.472 103 E N 1.922 122.239 120.200 0.195 0.000 2.186 103 E HA 0.562 4.913 4.350 0.002 0.000 0.255 103 E C -0.918 175.756 176.600 0.123 0.000 0.881 103 E CA -0.282 56.225 56.400 0.178 0.000 0.752 103 E CB 1.055 30.865 29.700 0.183 0.000 1.176 103 E HN 0.801 nan 8.360 nan 0.000 0.421 104 M N 3.858 123.530 119.600 0.120 0.000 2.188 104 M HA 0.250 4.731 4.480 0.002 0.000 0.357 104 M C -0.468 175.892 176.300 0.100 0.000 1.204 104 M CA -0.516 54.842 55.300 0.098 0.000 1.095 104 M CB 0.944 33.600 32.600 0.093 0.000 1.604 104 M HN 0.528 nan 8.290 nan 0.000 0.464 105 Q N 2.043 121.887 119.800 0.072 0.000 2.199 105 Q HA 0.230 4.571 4.340 0.002 0.000 0.232 105 Q C 1.054 177.095 176.000 0.068 0.000 0.969 105 Q CA 0.473 56.313 55.803 0.062 0.000 0.925 105 Q CB 0.449 29.211 28.738 0.040 0.000 1.198 105 Q HN 0.851 nan 8.270 nan 0.000 0.494 106 E N 1.113 121.348 120.200 0.059 0.000 2.273 106 E HA -0.185 4.166 4.350 0.002 0.000 0.198 106 E C 0.591 177.213 176.600 0.037 0.000 1.002 106 E CA 1.866 58.300 56.400 0.056 0.000 0.828 106 E CB -0.519 29.204 29.700 0.038 0.000 0.747 106 E HN 0.660 nan 8.360 nan 0.000 0.491 107 D N -1.504 118.914 120.400 0.030 0.000 2.368 107 D HA 0.104 4.745 4.640 0.002 0.000 0.218 107 D C 0.014 176.325 176.300 0.019 0.000 1.112 107 D CA 0.187 54.199 54.000 0.020 0.000 0.834 107 D CB 0.113 40.922 40.800 0.016 0.000 0.953 107 D HN 0.307 nan 8.370 nan 0.000 0.505 108 N N 0.017 118.732 118.700 0.025 0.000 2.909 108 N HA -0.184 4.557 4.740 0.002 0.000 0.242 108 N C -0.506 175.018 175.510 0.023 0.000 0.975 108 N CA 1.145 54.207 53.050 0.021 0.000 0.921 108 N CB -1.591 36.902 38.487 0.010 0.000 1.112 108 N HN 0.414 nan 8.380 nan 0.000 0.581 109 S N -0.619 115.097 115.700 0.026 0.000 2.474 109 S HA 0.529 5.001 4.470 0.002 0.000 0.276 109 S C 0.341 174.963 174.600 0.036 0.000 1.227 109 S CA -0.323 57.892 58.200 0.026 0.000 1.050 109 S CB 1.239 64.452 63.200 0.022 0.000 0.939 109 S HN 0.166 nan 8.310 nan 0.000 0.490 110 T N 2.744 117.319 114.554 0.036 0.000 2.907 110 T HA 0.561 4.912 4.350 0.002 0.000 0.284 110 T C -0.544 174.191 174.700 0.057 0.000 1.004 110 T CA -0.610 61.519 62.100 0.049 0.000 1.063 110 T CB 1.214 70.106 68.868 0.041 0.000 0.992 110 T HN 0.691 nan 8.240 nan 0.000 0.483 111 E N 0.317 120.567 120.200 0.083 0.000 2.224 111 E HA 0.618 4.970 4.350 0.002 0.000 0.265 111 E C -0.347 176.347 176.600 0.158 0.000 0.878 111 E CA -0.288 56.175 56.400 0.106 0.000 0.759 111 E CB 1.495 31.258 29.700 0.106 0.000 1.164 111 E HN 0.854 nan 8.360 nan 0.000 0.414 112 G N 1.938 110.830 108.800 0.155 0.000 2.600 112 G HA2 0.695 4.656 3.960 0.002 0.000 0.303 112 G HA3 0.695 4.656 3.960 0.002 0.000 0.303 112 G C -1.515 173.540 174.900 0.259 0.000 1.253 112 G CA -0.682 44.503 45.100 0.142 0.000 0.974 112 G HN 0.442 nan 8.290 nan 0.000 0.483 113 Y N -2.771 117.670 120.300 0.235 0.000 2.609 113 Y HA 0.782 5.333 4.550 0.002 0.000 0.336 113 Y C -1.994 174.147 175.900 0.403 0.000 1.129 113 Y CA -2.433 55.831 58.100 0.273 0.000 1.040 113 Y CB 1.926 40.480 38.460 0.157 0.000 1.310 113 Y HN 0.587 nan 8.280 nan 0.000 0.460 114 W N 3.275 124.809 121.300 0.391 0.000 3.268 114 W HA 0.520 5.181 4.660 0.002 0.000 0.330 114 W C -2.049 174.680 176.519 0.350 0.000 1.074 114 W CA -1.213 56.307 57.345 0.292 0.000 1.263 114 W CB 2.304 31.957 29.460 0.321 0.000 1.250 114 W HN 0.763 nan 8.180 nan 0.000 0.425 115 K N 3.986 124.698 120.400 0.519 0.000 2.371 115 K HA 0.492 4.813 4.320 0.002 0.000 0.251 115 K C -1.539 175.219 176.600 0.263 0.000 0.934 115 K CA -0.840 55.708 56.287 0.436 0.000 0.798 115 K CB 2.736 35.426 32.500 0.316 0.000 1.204 115 K HN 0.187 nan 8.250 nan 0.000 0.427 116 Y N -0.425 120.121 120.300 0.410 0.000 2.352 116 Y HA 0.436 4.987 4.550 0.002 0.000 0.339 116 Y C 0.625 176.696 175.900 0.286 0.000 0.992 116 Y CA -0.722 57.587 58.100 0.349 0.000 1.100 116 Y CB 2.278 40.963 38.460 0.375 0.000 1.192 116 Y HN 0.652 nan 8.280 nan 0.000 0.458 117 G N 2.366 111.369 108.800 0.338 0.000 2.487 117 G HA2 0.395 4.356 3.960 0.002 0.000 0.314 117 G HA3 0.395 4.356 3.960 0.002 0.000 0.314 117 G C -2.246 172.782 174.900 0.213 0.000 1.267 117 G CA -0.493 44.760 45.100 0.255 0.000 0.937 117 G HN 0.481 nan 8.290 nan 0.000 0.481 118 Y N 2.391 122.697 120.300 0.010 0.000 2.328 118 Y HA 0.355 4.906 4.550 0.002 0.000 0.337 118 Y C 0.162 176.034 175.900 -0.047 0.000 0.966 118 Y CA -0.941 57.074 58.100 -0.141 0.000 1.136 118 Y CB 1.312 39.493 38.460 -0.465 0.000 1.170 118 Y HN 0.675 nan 8.280 nan 0.000 0.470 119 D N 4.488 124.618 120.400 -0.451 0.000 2.699 119 D HA -0.175 4.466 4.640 0.002 0.000 0.239 119 D C 1.157 177.398 176.300 -0.098 0.000 1.136 119 D CA 1.797 55.608 54.000 -0.314 0.000 0.668 119 D CB -1.160 39.402 40.800 -0.396 0.000 1.060 119 D HN 1.191 nan 8.370 nan 0.000 0.429 120 G N -0.492 108.285 108.800 -0.038 0.000 2.166 120 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 120 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 120 G C 0.159 175.091 174.900 0.052 0.000 0.986 120 G CA 0.929 46.038 45.100 0.015 0.000 0.683 120 G HN 0.550 nan 8.290 nan 0.000 0.527 121 Q N 0.013 119.865 119.800 0.087 0.000 2.394 121 Q HA 0.458 4.799 4.340 0.002 0.000 0.273 121 Q C -1.107 175.008 176.000 0.192 0.000 1.089 121 Q CA -1.195 54.685 55.803 0.129 0.000 0.812 121 Q CB 1.606 30.430 28.738 0.142 0.000 1.353 121 Q HN 0.170 nan 8.270 nan 0.000 0.438 122 D N 0.873 121.381 120.400 0.179 0.000 2.506 122 D HA -0.029 4.612 4.640 0.002 0.000 0.234 122 D C 0.311 176.789 176.300 0.298 0.000 1.143 122 D CA 1.028 55.157 54.000 0.214 0.000 0.871 122 D CB 0.652 41.548 40.800 0.159 0.000 1.190 122 D HN 0.611 nan 8.370 nan 0.000 0.459 123 H N 0.834 120.023 119.070 0.199 0.000 1.837 123 H HA 0.426 4.983 4.556 0.002 0.000 0.168 123 H C -0.607 174.794 175.328 0.121 0.000 0.966 123 H CA 0.177 56.328 56.048 0.171 0.000 1.037 123 H CB 0.314 30.195 29.762 0.199 0.000 1.008 123 H HN 0.251 nan 8.280 nan 0.000 0.340 124 L N 1.348 122.738 121.223 0.279 0.000 2.401 124 L HA 0.424 4.765 4.340 0.002 0.000 0.266 124 L C -1.169 176.002 176.870 0.502 0.000 0.991 124 L CA -0.640 54.328 54.840 0.213 0.000 0.818 124 L CB 2.575 44.650 42.059 0.026 0.000 1.321 124 L HN 0.320 nan 8.230 nan 0.000 0.413 125 E N 2.269 122.754 120.200 0.475 0.000 2.263 125 E HA 0.283 4.634 4.350 0.002 0.000 0.268 125 E C -1.618 175.294 176.600 0.521 0.000 0.884 125 E CA -0.749 55.956 56.400 0.508 0.000 0.766 125 E CB 1.851 31.731 29.700 0.299 0.000 1.196 125 E HN 0.350 nan 8.360 nan 0.000 0.416 126 F N 4.250 124.414 119.950 0.357 0.000 2.495 126 F HA 0.237 4.766 4.527 0.002 0.000 0.365 126 F C -0.588 175.166 175.800 -0.076 0.000 1.090 126 F CA -0.901 57.044 58.000 -0.092 0.000 1.235 126 F CB 0.472 39.470 39.000 -0.004 0.000 1.119 126 F HN 0.446 nan 8.300 nan 0.000 0.562 127 C N 9.837 128.691 119.300 -0.743 0.000 2.317 127 C HA 0.259 4.720 4.460 0.002 0.000 0.306 127 C C -1.170 173.198 174.990 -1.036 0.000 1.087 127 C CA -0.930 57.721 59.018 -0.610 0.000 1.529 127 C CB 0.521 28.071 27.740 -0.317 0.000 1.880 127 C HN 0.655 nan 8.230 nan 0.000 0.417 128 P HA -0.142 nan 4.420 nan 0.000 0.215 128 P C 1.069 178.125 177.300 -0.405 0.000 1.153 128 P CA 1.608 64.189 63.100 -0.865 0.000 0.853 128 P CB 0.281 31.746 31.700 -0.392 0.000 0.788 129 D N -0.949 119.283 120.400 -0.280 0.000 2.133 129 D HA -0.118 4.523 4.640 0.002 0.000 0.195 129 D C 1.587 177.798 176.300 -0.149 0.000 0.997 129 D CA 1.989 55.893 54.000 -0.160 0.000 0.840 129 D CB -1.004 39.726 40.800 -0.117 0.000 0.947 129 D HN 0.295 nan 8.370 nan 0.000 0.452 130 T N -1.761 112.677 114.554 -0.194 0.000 3.105 130 T HA 0.253 4.604 4.350 0.002 0.000 0.253 130 T C 1.133 175.742 174.700 -0.152 0.000 1.047 130 T CA -0.371 61.644 62.100 -0.141 0.000 0.944 130 T CB -0.187 68.611 68.868 -0.118 0.000 1.016 130 T HN 0.128 nan 8.240 nan 0.000 0.544 131 L N 2.372 123.458 121.223 -0.229 0.000 3.795 131 L HA -0.206 4.135 4.340 0.002 0.000 0.489 131 L C -0.490 176.287 176.870 -0.155 0.000 1.259 131 L CA 0.680 55.421 54.840 -0.165 0.000 0.765 131 L CB -1.832 40.207 42.059 -0.034 0.000 1.519 131 L HN 0.712 nan 8.230 nan 0.000 0.842 132 D N -2.281 117.931 120.400 -0.315 0.000 2.851 132 D HA 0.468 5.110 4.640 0.002 0.000 0.339 132 D C -1.008 175.119 176.300 -0.288 0.000 1.347 132 D CA -0.574 53.325 54.000 -0.168 0.000 0.888 132 D CB 0.805 41.607 40.800 0.003 0.000 1.431 132 D HN 0.055 nan 8.370 nan 0.000 0.509 133 W N -0.097 121.262 121.300 0.097 0.000 2.844 133 W HA 0.499 5.160 4.660 0.002 0.000 0.340 133 W C 0.079 176.541 176.519 -0.096 0.000 1.093 133 W CA -0.742 56.660 57.345 0.095 0.000 1.212 133 W CB 2.325 31.867 29.460 0.136 0.000 1.422 133 W HN 0.050 nan 8.180 nan 0.000 0.515 134 R N 1.622 122.200 120.500 0.131 0.000 2.265 134 R HA 0.502 4.843 4.340 0.002 0.000 0.319 134 R C -0.180 176.057 176.300 -0.106 0.000 1.006 134 R CA -0.292 55.785 56.100 -0.037 0.000 0.880 134 R CB 1.427 31.734 30.300 0.011 0.000 1.077 134 R HN 0.467 nan 8.270 nan 0.000 0.454 135 A N 2.729 125.338 122.820 -0.352 0.000 2.269 135 A HA 0.387 4.708 4.320 0.002 0.000 0.302 135 A C 0.927 178.431 177.584 -0.133 0.000 1.266 135 A CA -0.195 51.593 52.037 -0.414 0.000 0.894 135 A CB 1.053 19.475 19.000 -0.963 0.000 1.147 135 A HN 0.924 nan 8.150 nan 0.000 0.537 136 A N 2.180 124.965 122.820 -0.058 0.000 2.119 136 A HA 0.213 4.534 4.320 0.002 0.000 0.217 136 A C 0.814 178.457 177.584 0.098 0.000 1.153 136 A CA 1.344 53.412 52.037 0.052 0.000 0.692 136 A CB -0.118 18.937 19.000 0.092 0.000 0.799 136 A HN 0.917 nan 8.150 nan 0.000 0.458 137 E N -1.412 118.844 120.200 0.093 0.000 2.372 137 E HA 0.277 4.628 4.350 0.002 0.000 0.279 137 E C -2.647 174.075 176.600 0.203 0.000 0.946 137 E CA -1.517 54.972 56.400 0.148 0.000 0.769 137 E CB 1.331 31.125 29.700 0.157 0.000 1.230 137 E HN -0.075 nan 8.360 nan 0.000 0.442 138 P HA -0.227 nan 4.420 nan 0.000 0.218 138 P C 0.876 178.234 177.300 0.097 0.000 1.165 138 P CA 1.542 64.692 63.100 0.084 0.000 0.922 138 P CB -0.009 31.660 31.700 -0.052 0.000 0.794 139 R N -0.898 119.607 120.500 0.009 0.000 2.397 139 R HA 0.010 4.351 4.340 0.002 0.000 0.213 139 R C 2.057 178.211 176.300 -0.244 0.000 1.102 139 R CA 1.039 57.042 56.100 -0.162 0.000 1.040 139 R CB -0.731 29.450 30.300 -0.199 0.000 0.844 139 R HN 0.227 nan 8.270 nan 0.000 0.478 140 A N -1.372 121.337 122.820 -0.186 0.000 2.220 140 A HA 0.010 4.332 4.320 0.002 0.000 0.211 140 A C 1.077 178.435 177.584 -0.378 0.000 1.176 140 A CA -0.182 51.536 52.037 -0.532 0.000 0.834 140 A CB -0.282 18.116 19.000 -1.005 0.000 0.868 140 A HN 0.349 nan 8.150 nan 0.000 0.488 141 W N 1.056 122.161 121.300 -0.326 0.000 2.358 141 W HA -0.046 4.615 4.660 0.002 0.000 0.303 141 W C -0.801 175.549 176.519 -0.282 0.000 1.208 141 W CA 2.044 59.234 57.345 -0.258 0.000 1.274 141 W CB -1.506 27.848 29.460 -0.177 0.000 1.138 141 W HN 0.304 nan 8.180 nan 0.000 0.515 142 P HA -0.159 nan 4.420 nan 0.000 0.215 142 P C 1.522 178.649 177.300 -0.288 0.000 1.153 142 P CA 2.581 65.589 63.100 -0.153 0.000 0.853 142 P CB -0.290 31.307 31.700 -0.172 0.000 0.788 143 T N -0.342 113.946 114.554 -0.444 0.000 2.812 143 T HA -0.120 4.231 4.350 0.002 0.000 0.264 143 T C 1.757 175.855 174.700 -1.003 0.000 1.042 143 T CA 1.112 62.751 62.100 -0.769 0.000 1.140 143 T CB -0.454 67.870 68.868 -0.907 0.000 0.870 143 T HN 0.225 nan 8.240 nan 0.000 0.445 144 K N 1.173 121.116 120.400 -0.762 0.000 2.032 144 K HA -0.064 4.258 4.320 0.002 0.000 0.209 144 K C 2.223 178.614 176.600 -0.347 0.000 1.048 144 K CA 1.244 57.170 56.287 -0.601 0.000 0.927 144 K CB -0.396 31.784 32.500 -0.534 0.000 0.712 144 K HN 0.314 nan 8.250 nan 0.000 0.441 145 L N 0.798 121.871 121.223 -0.249 0.000 2.083 145 L HA -0.152 4.189 4.340 0.002 0.000 0.209 145 L C 2.575 179.365 176.870 -0.132 0.000 1.083 145 L CA 1.281 56.048 54.840 -0.121 0.000 0.752 145 L CB -0.409 41.616 42.059 -0.056 0.000 0.899 145 L HN 0.356 nan 8.230 nan 0.000 0.433 146 E N -0.446 119.625 120.200 -0.216 0.000 2.031 146 E HA -0.228 4.123 4.350 0.002 0.000 0.193 146 E C 2.054 178.646 176.600 -0.014 0.000 0.994 146 E CA 1.340 57.660 56.400 -0.133 0.000 0.800 146 E CB -0.096 29.496 29.700 -0.180 0.000 0.752 146 E HN 0.479 nan 8.360 nan 0.000 0.447 147 W N 1.082 122.179 121.300 -0.339 0.000 2.421 147 W HA -0.076 4.586 4.660 0.002 0.000 0.270 147 W C 1.546 177.959 176.519 -0.177 0.000 1.233 147 W CA 0.540 57.606 57.345 -0.465 0.000 1.226 147 W CB -0.413 28.332 29.460 -1.192 0.000 1.121 147 W HN 0.192 nan 8.180 nan 0.000 0.579 148 E N -0.652 119.630 120.200 0.137 0.000 2.474 148 E HA -0.009 4.342 4.350 0.002 0.000 0.194 148 E C 2.025 178.657 176.600 0.054 0.000 1.041 148 E CA -0.159 56.364 56.400 0.206 0.000 0.874 148 E CB 0.012 29.823 29.700 0.184 0.000 0.914 148 E HN 0.151 nan 8.360 nan 0.000 0.498 149 R N 0.452 120.914 120.500 -0.062 0.000 2.127 149 R HA -0.080 4.262 4.340 0.002 0.000 0.238 149 R C 0.173 176.163 176.300 -0.516 0.000 1.134 149 R CA 1.040 56.958 56.100 -0.303 0.000 0.975 149 R CB 0.196 30.250 30.300 -0.411 0.000 0.865 149 R HN 0.165 nan 8.270 nan 0.000 0.447 150 H N -0.739 118.379 119.070 0.079 0.000 2.906 150 H HA 0.161 4.719 4.556 0.002 0.000 0.324 150 H C -0.063 175.324 175.328 0.099 0.000 0.973 150 H CA -0.536 55.553 56.048 0.069 0.000 1.321 150 H CB 1.767 31.555 29.762 0.043 0.000 1.535 150 H HN -0.029 nan 8.280 nan 0.000 0.518 151 K N 1.565 122.074 120.400 0.180 0.000 2.360 151 K HA -0.121 4.200 4.320 0.002 0.000 0.201 151 K C 1.686 178.374 176.600 0.148 0.000 1.046 151 K CA 0.632 57.015 56.287 0.160 0.000 0.940 151 K CB 0.158 32.725 32.500 0.111 0.000 0.748 151 K HN 0.324 nan 8.250 nan 0.000 0.465 152 I N 1.810 122.463 120.570 0.138 0.000 2.248 152 I HA -0.320 3.851 4.170 0.002 0.000 0.248 152 I C 2.303 178.468 176.117 0.079 0.000 1.107 152 I CA 1.523 62.878 61.300 0.091 0.000 1.373 152 I CB -0.258 37.778 38.000 0.059 0.000 1.055 152 I HN 0.075 nan 8.210 nan 0.000 0.418 153 R N 0.331 120.892 120.500 0.101 0.000 2.073 153 R HA -0.173 4.168 4.340 0.002 0.000 0.234 153 R C 2.280 178.621 176.300 0.069 0.000 1.134 153 R CA 1.664 57.795 56.100 0.052 0.000 0.952 153 R CB -0.510 29.805 30.300 0.026 0.000 0.850 153 R HN 0.471 nan 8.270 nan 0.000 0.433 154 A N 1.323 124.258 122.820 0.191 0.000 1.902 154 A HA -0.159 4.162 4.320 0.002 0.000 0.217 154 A C 2.185 179.831 177.584 0.104 0.000 1.181 154 A CA 1.304 53.372 52.037 0.052 0.000 0.623 154 A CB -0.493 18.551 19.000 0.074 0.000 0.818 154 A HN 0.329 nan 8.150 nan 0.000 0.443 155 R N -0.416 120.147 120.500 0.105 0.000 2.083 155 R HA -0.178 4.163 4.340 0.002 0.000 0.237 155 R C 2.427 178.788 176.300 0.102 0.000 1.137 155 R CA 1.783 57.944 56.100 0.102 0.000 0.951 155 R CB -0.507 29.840 30.300 0.078 0.000 0.851 155 R HN 0.729 nan 8.270 nan 0.000 0.434 156 Q N 0.203 120.046 119.800 0.071 0.000 2.046 156 Q HA -0.117 4.225 4.340 0.002 0.000 0.200 156 Q C 1.867 177.950 176.000 0.137 0.000 0.975 156 Q CA 1.223 57.076 55.803 0.083 0.000 0.836 156 Q CB -0.311 28.453 28.738 0.043 0.000 0.896 156 Q HN 0.513 nan 8.270 nan 0.000 0.428 157 N N 0.738 119.454 118.700 0.026 0.000 2.043 157 N HA -0.210 4.531 4.740 0.002 0.000 0.193 157 N C 1.956 177.671 175.510 0.343 0.000 1.037 157 N CA 0.967 54.013 53.050 -0.007 0.000 0.851 157 N CB -0.126 37.875 38.487 -0.810 0.000 1.027 157 N HN 0.138 nan 8.380 nan 0.000 0.422 158 R N 1.058 121.781 120.500 0.371 0.000 2.096 158 R HA -0.076 4.265 4.340 0.002 0.000 0.235 158 R C 2.151 178.622 176.300 0.286 0.000 1.127 158 R CA 1.317 57.681 56.100 0.440 0.000 0.968 158 R CB -0.168 30.316 30.300 0.306 0.000 0.861 158 R HN 0.164 nan 8.270 nan 0.000 0.440 159 A N 0.122 123.078 122.820 0.225 0.000 1.933 159 A HA -0.229 4.093 4.320 0.002 0.000 0.218 159 A C 2.003 179.690 177.584 0.172 0.000 1.175 159 A CA 1.408 53.542 52.037 0.160 0.000 0.628 159 A CB -0.873 18.204 19.000 0.129 0.000 0.814 159 A HN 0.652 nan 8.150 nan 0.000 0.444 160 Y N 0.601 121.021 120.300 0.200 0.000 2.114 160 Y HA -0.162 4.389 4.550 0.002 0.000 0.284 160 Y C 1.939 177.962 175.900 0.206 0.000 1.143 160 Y CA 1.943 60.172 58.100 0.215 0.000 1.135 160 Y CB -0.331 38.324 38.460 0.325 0.000 0.980 160 Y HN 0.201 nan 8.280 nan 0.000 0.499 161 L N -0.024 121.369 121.223 0.284 0.000 2.131 161 L HA -0.199 4.142 4.340 0.002 0.000 0.210 161 L C 2.008 178.891 176.870 0.023 0.000 1.092 161 L CA 1.861 56.800 54.840 0.166 0.000 0.759 161 L CB -0.455 41.820 42.059 0.359 0.000 0.903 161 L HN 0.330 nan 8.230 nan 0.000 0.435 162 E N -1.291 118.936 120.200 0.046 0.000 2.415 162 E HA -0.038 4.314 4.350 0.002 0.000 0.197 162 E C 1.907 178.498 176.600 -0.015 0.000 1.007 162 E CA -0.011 56.403 56.400 0.023 0.000 0.890 162 E CB 0.526 30.256 29.700 0.050 0.000 0.891 162 E HN 0.341 nan 8.360 nan 0.000 0.496 163 R N 0.347 120.819 120.500 -0.048 0.000 2.580 163 R HA -0.001 4.340 4.340 0.002 0.000 0.169 163 R C 1.110 177.343 176.300 -0.112 0.000 1.399 163 R CA 0.426 56.495 56.100 -0.052 0.000 1.206 163 R CB 0.012 30.303 30.300 -0.015 0.000 1.215 163 R HN -0.108 nan 8.270 nan 0.000 0.486 164 D N 1.171 121.470 120.400 -0.169 0.000 2.126 164 D HA -0.241 4.400 4.640 0.002 0.000 0.190 164 D C 1.826 177.941 176.300 -0.308 0.000 1.001 164 D CA 1.578 55.448 54.000 -0.217 0.000 0.841 164 D CB -0.796 39.886 40.800 -0.196 0.000 0.949 164 D HN 0.295 nan 8.370 nan 0.000 0.446 165 c N 1.055 119.277 118.600 -0.630 0.000 2.413 165 c HA -0.120 4.451 4.570 0.002 0.000 0.278 165 c C -0.484 173.552 174.090 -0.089 0.000 1.224 165 c CA 1.113 57.224 56.329 -0.364 0.000 1.732 165 c CB -1.289 40.992 42.510 -0.382 0.000 2.050 165 c HN 0.221 nan 8.230 nan 0.000 0.463 166 P HA -0.036 nan 4.420 nan 0.000 0.216 166 P C 1.595 178.888 177.300 -0.011 0.000 1.150 166 P CA 2.608 65.698 63.100 -0.018 0.000 0.837 166 P CB -0.278 31.413 31.700 -0.016 0.000 0.786 167 A N -0.322 122.482 122.820 -0.026 0.000 1.930 167 A HA -0.246 4.076 4.320 0.002 0.000 0.217 167 A C 2.359 179.949 177.584 0.009 0.000 1.175 167 A CA 1.533 53.564 52.037 -0.011 0.000 0.627 167 A CB -1.370 17.621 19.000 -0.015 0.000 0.815 167 A HN 0.185 nan 8.150 nan 0.000 0.443 168 Q N -1.049 118.768 119.800 0.028 0.000 2.230 168 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 168 Q C 1.914 177.951 176.000 0.062 0.000 0.963 168 Q CA 1.195 57.042 55.803 0.073 0.000 0.866 168 Q CB -0.130 28.702 28.738 0.157 0.000 0.931 168 Q HN 0.563 nan 8.270 nan 0.000 0.452 169 L N 0.712 121.966 121.223 0.052 0.000 2.005 169 L HA -0.190 4.151 4.340 0.002 0.000 0.207 169 L C 2.192 179.060 176.870 -0.004 0.000 1.072 169 L CA 1.758 56.621 54.840 0.039 0.000 0.744 169 L CB -0.592 41.502 42.059 0.058 0.000 0.895 169 L HN 0.165 nan 8.230 nan 0.000 0.433 170 Q N -0.238 119.553 119.800 -0.014 0.000 2.045 170 Q HA -0.296 4.045 4.340 0.002 0.000 0.206 170 Q C 2.273 178.251 176.000 -0.036 0.000 0.991 170 Q CA 2.274 58.053 55.803 -0.041 0.000 0.851 170 Q CB -0.558 28.162 28.738 -0.031 0.000 0.911 170 Q HN 0.673 nan 8.270 nan 0.000 0.418 171 Q N 0.035 119.829 119.800 -0.010 0.000 2.181 171 Q HA -0.083 4.258 4.340 0.002 0.000 0.205 171 Q C 2.216 178.217 176.000 0.002 0.000 0.980 171 Q CA 0.873 56.677 55.803 0.002 0.000 0.862 171 Q CB -0.034 28.718 28.738 0.024 0.000 0.905 171 Q HN 0.317 nan 8.270 nan 0.000 0.429 172 L N -0.261 120.956 121.223 -0.011 0.000 2.095 172 L HA -0.109 4.233 4.340 0.002 0.000 0.204 172 L C 2.004 178.855 176.870 -0.032 0.000 1.080 172 L CA 0.576 55.408 54.840 -0.013 0.000 0.759 172 L CB -0.162 41.835 42.059 -0.104 0.000 0.914 172 L HN 0.278 nan 8.230 nan 0.000 0.439 173 L N -0.247 120.932 121.223 -0.074 0.000 2.353 173 L HA -0.216 4.126 4.340 0.002 0.000 0.220 173 L C 2.292 179.068 176.870 -0.157 0.000 1.133 173 L CA 0.706 55.461 54.840 -0.142 0.000 0.798 173 L CB -0.254 41.686 42.059 -0.199 0.000 0.922 173 L HN 0.335 nan 8.230 nan 0.000 0.445 174 E N 0.812 120.952 120.200 -0.101 0.000 2.004 174 E HA -0.153 4.198 4.350 0.002 0.000 0.193 174 E C 1.862 178.407 176.600 -0.090 0.000 0.985 174 E CA 0.831 57.183 56.400 -0.081 0.000 0.832 174 E CB -0.060 29.618 29.700 -0.037 0.000 0.787 174 E HN 0.234 nan 8.360 nan 0.000 0.466 175 L N -0.060 121.147 121.223 -0.026 0.000 2.642 175 L HA 0.142 4.483 4.340 0.002 0.000 0.236 175 L C 1.785 178.563 176.870 -0.154 0.000 1.169 175 L CA 1.504 56.357 54.840 0.021 0.000 0.851 175 L CB -1.944 40.218 42.059 0.170 0.000 0.968 175 L HN 0.286 nan 8.230 nan 0.000 0.453 176 G N -0.191 108.350 108.800 -0.431 0.000 2.608 176 G HA2 0.020 3.981 3.960 0.002 0.000 0.210 176 G HA3 0.020 3.981 3.960 0.002 0.000 0.210 176 G C 1.084 175.566 174.900 -0.697 0.000 1.139 176 G CA 0.324 44.761 45.100 -1.104 0.000 0.812 176 G HN 0.536 nan 8.290 nan 0.000 0.529 177 R N 0.437 120.721 120.500 -0.361 0.000 2.523 177 R HA 0.424 4.766 4.340 0.002 0.000 0.281 177 R C 1.554 177.738 176.300 -0.192 0.000 0.969 177 R CA 1.050 57.015 56.100 -0.225 0.000 1.093 177 R CB -1.181 29.035 30.300 -0.140 0.000 0.917 177 R HN 1.677 nan 8.270 nan 0.000 0.408 178 G N -0.118 108.596 108.800 -0.143 0.000 2.279 178 G HA2 -0.267 3.694 3.960 0.002 0.000 0.223 178 G HA3 -0.267 3.694 3.960 0.002 0.000 0.223 178 G C 0.994 175.843 174.900 -0.084 0.000 1.015 178 G CA 0.865 45.913 45.100 -0.088 0.000 0.621 178 G HN 1.407 nan 8.290 nan 0.000 0.506 179 V N 0.068 119.872 119.914 -0.182 0.000 3.090 179 V HA 0.384 4.505 4.120 0.002 0.000 0.237 179 V C 2.208 178.191 176.094 -0.184 0.000 1.209 179 V CA 1.188 63.411 62.300 -0.129 0.000 1.209 179 V CB -0.208 31.602 31.823 -0.021 0.000 0.971 179 V HN 0.290 nan 8.190 nan 0.000 0.477 180 L N 2.345 123.276 121.223 -0.486 0.000 1.994 180 L HA -0.126 4.215 4.340 0.002 0.000 0.208 180 L C 2.234 179.119 176.870 0.025 0.000 1.071 180 L CA 2.559 57.209 54.840 -0.315 0.000 0.745 180 L CB -0.918 40.831 42.059 -0.517 0.000 0.892 180 L HN 0.625 nan 8.230 nan 0.000 0.431 181 D N -1.659 118.726 120.400 -0.024 0.000 2.363 181 D HA -0.140 4.501 4.640 0.002 0.000 0.220 181 D C 0.602 176.956 176.300 0.089 0.000 0.994 181 D CA -0.049 53.979 54.000 0.046 0.000 0.890 181 D CB -0.225 40.582 40.800 0.013 0.000 0.906 181 D HN 0.281 nan 8.370 nan 0.000 0.530 182 Q N 1.772 121.636 119.800 0.106 0.000 2.271 182 Q HA 0.075 4.417 4.340 0.002 0.000 0.273 182 Q C -0.438 175.724 176.000 0.270 0.000 1.051 182 Q CA 0.335 56.222 55.803 0.139 0.000 0.901 182 Q CB 0.671 29.465 28.738 0.094 0.000 1.174 182 Q HN 0.384 nan 8.270 nan 0.000 0.385 183 Q N 1.065 120.997 119.800 0.221 0.000 2.333 183 Q HA 0.630 4.971 4.340 0.002 0.000 0.267 183 Q C -0.854 175.301 176.000 0.259 0.000 1.012 183 Q CA -0.976 55.004 55.803 0.295 0.000 0.824 183 Q CB 2.045 30.912 28.738 0.214 0.000 1.290 183 Q HN 0.366 nan 8.270 nan 0.000 0.449 184 V N 2.270 122.364 119.914 0.300 0.000 2.384 184 V HA 0.536 4.657 4.120 0.002 0.000 0.287 184 V C -2.548 173.626 176.094 0.133 0.000 1.020 184 V CA -2.442 59.972 62.300 0.190 0.000 0.850 184 V CB 1.522 33.443 31.823 0.163 0.000 0.987 184 V HN 0.712 nan 8.190 nan 0.000 0.436 185 P HA 0.345 nan 4.420 nan 0.000 0.272 185 P C -2.854 174.419 177.300 -0.045 0.000 1.230 185 P CA -1.407 61.672 63.100 -0.035 0.000 0.788 185 P CB 0.192 31.908 31.700 0.027 0.000 0.949 186 P HA 0.308 nan 4.420 nan 0.000 0.281 186 P C -0.569 176.726 177.300 -0.009 0.000 1.249 186 P CA -0.406 62.676 63.100 -0.030 0.000 0.810 186 P CB 0.967 32.547 31.700 -0.201 0.000 1.008 187 L N 2.263 123.508 121.223 0.036 0.000 2.265 187 L HA 0.281 4.622 4.340 0.002 0.000 0.288 187 L C -0.255 176.630 176.870 0.025 0.000 1.058 187 L CA -0.784 54.073 54.840 0.029 0.000 0.809 187 L CB 1.121 43.206 42.059 0.042 0.000 1.179 187 L HN 0.107 nan 8.230 nan 0.000 0.429 188 V N 5.113 125.031 119.914 0.006 0.000 2.398 188 V HA 0.436 4.557 4.120 0.002 0.000 0.286 188 V C -0.122 175.984 176.094 0.020 0.000 1.026 188 V CA -0.752 61.549 62.300 0.001 0.000 0.868 188 V CB 1.474 33.278 31.823 -0.032 0.000 0.982 188 V HN 0.648 nan 8.190 nan 0.000 0.443 189 K N 3.487 123.910 120.400 0.037 0.000 2.427 189 K HA 0.681 5.002 4.320 0.002 0.000 0.252 189 K C -1.600 175.050 176.600 0.084 0.000 0.931 189 K CA -0.811 55.509 56.287 0.054 0.000 0.793 189 K CB 2.967 35.497 32.500 0.050 0.000 1.211 189 K HN 0.367 nan 8.250 nan 0.000 0.426 190 V N 2.943 122.929 119.914 0.121 0.000 2.293 190 V HA 0.163 4.284 4.120 0.002 0.000 0.275 190 V C 0.406 176.639 176.094 0.232 0.000 1.021 190 V CA -0.522 61.905 62.300 0.211 0.000 0.815 190 V CB 0.986 32.983 31.823 0.291 0.000 1.025 190 V HN 0.965 nan 8.190 nan 0.000 0.448 191 T N 1.878 116.541 114.554 0.182 0.000 2.884 191 T HA 0.709 5.060 4.350 0.002 0.000 0.277 191 T C -0.443 174.374 174.700 0.195 0.000 0.976 191 T CA -0.533 61.617 62.100 0.084 0.000 0.956 191 T CB 1.743 70.596 68.868 -0.024 0.000 1.113 191 T HN 0.815 nan 8.240 nan 0.000 0.554 192 H N -0.824 118.361 119.070 0.191 0.000 3.037 192 H HA 0.485 5.042 4.556 0.002 0.000 0.355 192 H C -1.936 173.514 175.328 0.203 0.000 1.263 192 H CA -0.731 55.450 56.048 0.223 0.000 1.129 192 H CB 1.372 31.375 29.762 0.402 0.000 1.861 192 H HN 0.908 nan 8.280 nan 0.000 0.546 193 H N 1.285 120.456 119.070 0.168 0.000 2.970 193 H HA 0.484 5.041 4.556 0.002 0.000 0.315 193 H C -1.592 173.798 175.328 0.105 0.000 0.992 193 H CA -0.363 55.739 56.048 0.090 0.000 1.363 193 H CB 0.914 30.683 29.762 0.011 0.000 1.532 193 H HN 0.500 nan 8.280 nan 0.000 0.514 194 V N 5.070 124.881 119.914 -0.172 0.000 2.532 194 V HA 0.570 4.692 4.120 0.002 0.000 0.295 194 V C 0.424 176.356 176.094 -0.270 0.000 1.041 194 V CA -0.017 62.194 62.300 -0.150 0.000 0.926 194 V CB 1.442 33.270 31.823 0.008 0.000 0.992 194 V HN 0.997 nan 8.190 nan 0.000 0.457 195 T N -0.258 114.193 114.554 -0.172 0.000 2.812 195 T HA 0.316 4.668 4.350 0.002 0.000 0.294 195 T C 0.931 175.584 174.700 -0.077 0.000 1.159 195 T CA 0.109 62.134 62.100 -0.125 0.000 1.008 195 T CB 1.673 70.482 68.868 -0.097 0.000 1.289 195 T HN 0.538 nan 8.240 nan 0.000 0.514 196 S N 0.863 116.530 115.700 -0.054 0.000 2.399 196 S HA -0.077 4.394 4.470 0.002 0.000 0.231 196 S C 1.913 176.486 174.600 -0.044 0.000 1.022 196 S CA 1.306 59.481 58.200 -0.042 0.000 0.983 196 S CB -0.741 62.441 63.200 -0.029 0.000 0.803 196 S HN 0.858 nan 8.310 nan 0.000 0.480 197 S N -0.047 115.626 115.700 -0.044 0.000 2.483 197 S HA 0.450 4.921 4.470 0.002 0.000 0.221 197 S C 0.367 174.932 174.600 -0.058 0.000 1.030 197 S CA 0.030 58.204 58.200 -0.043 0.000 0.925 197 S CB 0.196 63.377 63.200 -0.031 0.000 0.795 197 S HN 0.405 nan 8.310 nan 0.000 0.511 198 V N 0.915 120.788 119.914 -0.069 0.000 3.167 198 V HA 0.514 4.635 4.120 0.002 0.000 0.293 198 V C -1.873 174.158 176.094 -0.105 0.000 1.379 198 V CA -0.395 61.850 62.300 -0.092 0.000 1.019 198 V CB 2.042 33.820 31.823 -0.076 0.000 1.115 198 V HN 0.242 nan 8.190 nan 0.000 0.442 199 T N 3.331 117.794 114.554 -0.152 0.000 2.807 199 T HA 0.523 4.874 4.350 0.002 0.000 0.279 199 T C -0.496 174.114 174.700 -0.151 0.000 0.993 199 T CA -0.211 61.798 62.100 -0.153 0.000 0.970 199 T CB 1.312 70.029 68.868 -0.252 0.000 0.950 199 T HN 0.805 nan 8.240 nan 0.000 0.441 200 T N 4.715 119.244 114.554 -0.042 0.000 2.753 200 T HA 0.454 4.805 4.350 0.002 0.000 0.297 200 T C 0.143 174.838 174.700 -0.009 0.000 0.981 200 T CA -0.519 61.555 62.100 -0.042 0.000 0.956 200 T CB 0.112 69.004 68.868 0.039 0.000 0.936 200 T HN 0.319 nan 8.240 nan 0.000 0.463 201 L N 3.632 124.776 121.223 -0.132 0.000 2.334 201 L HA 0.611 4.952 4.340 0.002 0.000 0.277 201 L C 0.557 177.520 176.870 0.154 0.000 1.075 201 L CA -0.735 54.093 54.840 -0.020 0.000 0.804 201 L CB 1.085 42.945 42.059 -0.331 0.000 1.174 201 L HN 0.418 nan 8.230 nan 0.000 0.438 202 R N 2.015 122.699 120.500 0.308 0.000 2.532 202 R HA 0.462 4.803 4.340 0.002 0.000 0.297 202 R C -1.614 174.885 176.300 0.333 0.000 0.984 202 R CA -0.441 55.835 56.100 0.293 0.000 0.884 202 R CB 1.802 32.149 30.300 0.078 0.000 1.182 202 R HN 0.724 nan 8.270 nan 0.000 0.442 203 c N 5.101 123.870 118.600 0.282 0.000 2.319 203 c HA 0.624 5.195 4.570 0.002 0.000 0.323 203 c C -0.606 173.544 174.090 0.101 0.000 1.277 203 c CA -0.559 55.807 56.329 0.062 0.000 1.517 203 c CB 0.381 42.664 42.510 -0.378 0.000 2.206 203 c HN 0.901 nan 8.230 nan 0.000 0.486 204 R N 4.014 124.581 120.500 0.111 0.000 2.637 204 R HA 0.748 5.089 4.340 0.002 0.000 0.291 204 R C -0.707 175.656 176.300 0.104 0.000 0.963 204 R CA -0.330 55.873 56.100 0.173 0.000 0.901 204 R CB 1.869 32.288 30.300 0.197 0.000 1.160 204 R HN 0.797 nan 8.270 nan 0.000 0.457 205 A N 4.282 127.179 122.820 0.128 0.000 2.287 205 A HA 0.594 4.915 4.320 0.002 0.000 0.317 205 A C -0.702 177.031 177.584 0.248 0.000 1.220 205 A CA -0.674 51.413 52.037 0.084 0.000 0.835 205 A CB 0.487 19.437 19.000 -0.083 0.000 1.180 205 A HN 0.578 nan 8.150 nan 0.000 0.500 206 L N 1.674 123.021 121.223 0.207 0.000 2.333 206 L HA 0.499 4.841 4.340 0.002 0.000 0.269 206 L C 0.084 177.071 176.870 0.196 0.000 1.010 206 L CA -1.128 53.835 54.840 0.205 0.000 0.818 206 L CB 1.105 43.237 42.059 0.123 0.000 1.306 206 L HN 0.743 nan 8.230 nan 0.000 0.430 207 N N 0.619 119.385 118.700 0.110 0.000 2.707 207 N HA -0.268 4.473 4.740 0.002 0.000 0.253 207 N C -0.876 174.696 175.510 0.103 0.000 0.998 207 N CA 1.071 54.151 53.050 0.049 0.000 0.751 207 N CB -1.606 36.906 38.487 0.041 0.000 0.920 207 N HN 0.705 nan 8.380 nan 0.000 0.539 208 Y N -1.611 118.721 120.300 0.055 0.000 2.596 208 Y HA 0.790 5.341 4.550 0.002 0.000 0.326 208 Y C -0.219 175.820 175.900 0.230 0.000 1.167 208 Y CA -1.530 56.579 58.100 0.015 0.000 1.246 208 Y CB 1.145 39.474 38.460 -0.219 0.000 1.347 208 Y HN 0.121 nan 8.280 nan 0.000 0.515 209 Y N 0.920 121.388 120.300 0.280 0.000 2.452 209 Y HA 0.367 4.919 4.550 0.002 0.000 0.323 209 Y C -3.176 172.987 175.900 0.438 0.000 1.244 209 Y CA -2.173 56.128 58.100 0.336 0.000 1.158 209 Y CB 1.558 40.154 38.460 0.227 0.000 1.332 209 Y HN 0.613 nan 8.280 nan 0.000 0.456 210 P HA 0.051 nan 4.420 nan 0.000 0.272 210 P C -0.381 176.892 177.300 -0.044 0.000 1.254 210 P CA 0.313 62.940 63.100 -0.789 0.000 0.795 210 P CB 0.782 32.105 31.700 -0.628 0.000 1.022 211 Q N -0.715 118.894 119.800 -0.318 0.000 2.167 211 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 211 Q C 0.717 176.741 176.000 0.040 0.000 0.970 211 Q CA 0.741 56.315 55.803 -0.381 0.000 0.855 211 Q CB -0.575 27.488 28.738 -1.124 0.000 0.911 211 Q HN 0.363 nan 8.270 nan 0.000 0.438 212 N N 1.389 120.056 118.700 -0.055 0.000 2.440 212 N HA 0.183 4.924 4.740 0.002 0.000 0.265 212 N C -1.063 174.454 175.510 0.012 0.000 1.239 212 N CA 0.574 53.595 53.050 -0.048 0.000 0.909 212 N CB 0.590 39.007 38.487 -0.118 0.000 1.066 212 N HN 0.257 nan 8.380 nan 0.000 0.474 213 I N 0.812 121.380 120.570 -0.002 0.000 3.195 213 I HA 0.280 4.451 4.170 0.002 0.000 0.313 213 I C -0.877 175.195 176.117 -0.075 0.000 1.237 213 I CA -0.517 60.752 61.300 -0.051 0.000 0.963 213 I CB 2.509 40.361 38.000 -0.247 0.000 1.278 213 I HN 0.185 nan 8.210 nan 0.000 0.460 214 T N 5.804 120.304 114.554 -0.090 0.000 2.840 214 T HA 0.617 4.968 4.350 0.002 0.000 0.287 214 T C -0.905 173.736 174.700 -0.098 0.000 0.991 214 T CA -0.443 61.616 62.100 -0.069 0.000 0.964 214 T CB 0.905 69.742 68.868 -0.052 0.000 0.954 214 T HN 0.368 nan 8.240 nan 0.000 0.438 215 M N 4.401 123.946 119.600 -0.092 0.000 2.327 215 M HA 0.522 5.003 4.480 0.002 0.000 0.298 215 M C -0.779 175.400 176.300 -0.203 0.000 1.065 215 M CA -0.890 54.303 55.300 -0.179 0.000 0.916 215 M CB 2.509 34.989 32.600 -0.200 0.000 1.630 215 M HN 0.546 nan 8.290 nan 0.000 0.442 216 K N 1.098 121.295 120.400 -0.338 0.000 2.556 216 K HA 0.605 4.927 4.320 0.002 0.000 0.274 216 K C -2.134 174.115 176.600 -0.585 0.000 0.966 216 K CA -0.923 55.125 56.287 -0.398 0.000 0.865 216 K CB 1.662 34.206 32.500 0.073 0.000 1.444 216 K HN 0.569 nan 8.250 nan 0.000 0.433 217 W N 1.819 122.811 121.300 -0.513 0.000 2.381 217 W HA 0.513 5.174 4.660 0.002 0.000 0.329 217 W C -0.432 176.105 176.519 0.031 0.000 1.157 217 W CA -0.804 56.413 57.345 -0.214 0.000 1.240 217 W CB 1.191 30.503 29.460 -0.246 0.000 1.199 217 W HN 0.174 nan 8.180 nan 0.000 0.579 218 L N 3.080 124.513 121.223 0.351 0.000 2.362 218 L HA 0.437 4.779 4.340 0.002 0.000 0.275 218 L C -0.209 176.747 176.870 0.144 0.000 0.998 218 L CA -1.148 53.816 54.840 0.207 0.000 0.820 218 L CB 1.793 43.924 42.059 0.121 0.000 1.270 218 L HN 0.318 nan 8.230 nan 0.000 0.415 219 K N 3.740 124.156 120.400 0.026 0.000 2.293 219 K HA 0.201 4.523 4.320 0.002 0.000 0.267 219 K C -0.926 175.573 176.600 -0.168 0.000 1.010 219 K CA -0.370 55.772 56.287 -0.240 0.000 0.875 219 K CB 0.739 33.107 32.500 -0.221 0.000 1.106 219 K HN 0.575 nan 8.250 nan 0.000 0.450 220 D N 4.665 124.946 120.400 -0.199 0.000 2.716 220 D HA -0.167 4.474 4.640 0.002 0.000 0.239 220 D C -0.415 175.859 176.300 -0.044 0.000 1.125 220 D CA 1.070 55.005 54.000 -0.108 0.000 0.681 220 D CB -0.533 40.206 40.800 -0.101 0.000 1.070 220 D HN 0.933 nan 8.370 nan 0.000 0.432 221 K N -2.550 117.839 120.400 -0.019 0.000 3.495 221 K HA -0.280 4.041 4.320 0.002 0.000 0.315 221 K C 0.285 176.895 176.600 0.016 0.000 1.301 221 K CA 1.301 57.594 56.287 0.010 0.000 0.985 221 K CB -1.287 31.217 32.500 0.008 0.000 1.244 221 K HN 0.521 nan 8.250 nan 0.000 0.433 222 Q N 0.668 120.475 119.800 0.013 0.000 2.345 222 Q HA 0.366 4.707 4.340 0.002 0.000 0.268 222 Q C -2.504 173.531 176.000 0.058 0.000 1.054 222 Q CA -2.379 53.441 55.803 0.027 0.000 0.835 222 Q CB 2.174 30.921 28.738 0.014 0.000 1.339 222 Q HN -0.102 nan 8.270 nan 0.000 0.447 223 P HA -0.073 nan 4.420 nan 0.000 0.265 223 P C -0.843 176.540 177.300 0.139 0.000 1.187 223 P CA 0.709 63.878 63.100 0.114 0.000 0.766 223 P CB 0.588 32.342 31.700 0.090 0.000 0.820 224 M N 2.328 122.066 119.600 0.230 0.000 2.336 224 M HA 0.158 4.640 4.480 0.002 0.000 0.342 224 M C 0.472 176.894 176.300 0.203 0.000 1.128 224 M CA -0.836 54.615 55.300 0.252 0.000 1.016 224 M CB 1.179 34.031 32.600 0.419 0.000 1.665 224 M HN 0.381 nan 8.290 nan 0.000 0.445 225 D N 2.504 122.965 120.400 0.101 0.000 2.586 225 D HA -0.053 4.588 4.640 0.002 0.000 0.234 225 D C 0.852 177.096 176.300 -0.092 0.000 1.132 225 D CA 0.126 54.136 54.000 0.017 0.000 0.860 225 D CB 0.630 41.431 40.800 0.000 0.000 1.159 225 D HN 0.738 nan 8.370 nan 0.000 0.490 226 A N 3.883 126.613 122.820 -0.150 0.000 1.997 226 A HA -0.291 4.030 4.320 0.002 0.000 0.221 226 A C 1.749 179.023 177.584 -0.516 0.000 1.172 226 A CA 1.634 53.444 52.037 -0.378 0.000 0.645 226 A CB -0.516 18.372 19.000 -0.187 0.000 0.813 226 A HN 0.693 nan 8.150 nan 0.000 0.454 227 K N -0.168 120.072 120.400 -0.267 0.000 2.591 227 K HA 0.100 4.421 4.320 0.002 0.000 0.197 227 K C 1.025 177.528 176.600 -0.161 0.000 1.026 227 K CA 0.444 56.616 56.287 -0.192 0.000 1.127 227 K CB 0.269 32.710 32.500 -0.098 0.000 0.871 227 K HN 0.281 nan 8.250 nan 0.000 0.507 228 E N 0.380 120.445 120.200 -0.225 0.000 2.364 228 E HA 0.077 4.429 4.350 0.002 0.000 0.196 228 E C -0.419 176.226 176.600 0.076 0.000 0.990 228 E CA 0.329 56.709 56.400 -0.034 0.000 0.886 228 E CB 0.487 30.250 29.700 0.105 0.000 0.866 228 E HN 0.326 nan 8.360 nan 0.000 0.493 229 F N 0.215 120.237 119.950 0.120 0.000 2.574 229 F HA 0.485 5.014 4.527 0.002 0.000 0.313 229 F C -0.479 175.409 175.800 0.148 0.000 1.130 229 F CA -1.820 56.274 58.000 0.157 0.000 0.936 229 F CB 0.457 39.650 39.000 0.321 0.000 1.219 229 F HN -0.360 nan 8.300 nan 0.000 0.445 230 E N 2.979 123.345 120.200 0.278 0.000 2.459 230 E HA 0.185 4.536 4.350 0.002 0.000 0.264 230 E C -2.468 174.316 176.600 0.306 0.000 1.055 230 E CA -1.318 55.200 56.400 0.197 0.000 0.957 230 E CB -0.588 29.227 29.700 0.191 0.000 0.952 230 E HN 0.462 nan 8.360 nan 0.000 0.448 231 P HA -0.012 nan 4.420 nan 0.000 0.271 231 P C -0.651 176.767 177.300 0.196 0.000 1.244 231 P CA -0.428 62.791 63.100 0.199 0.000 0.793 231 P CB 0.454 32.206 31.700 0.085 0.000 0.984 232 K N 0.051 120.537 120.400 0.143 0.000 2.229 232 K HA 0.206 4.527 4.320 0.002 0.000 0.250 232 K C 0.167 176.747 176.600 -0.034 0.000 1.016 232 K CA -0.078 56.242 56.287 0.056 0.000 0.866 232 K CB 0.087 32.587 32.500 0.000 0.000 1.028 232 K HN 0.314 nan 8.250 nan 0.000 0.514 233 D N 0.239 120.516 120.400 -0.206 0.000 2.629 233 D HA 0.289 4.931 4.640 0.002 0.000 0.250 233 D C -1.540 174.510 176.300 -0.417 0.000 1.126 233 D CA -0.494 53.292 54.000 -0.356 0.000 0.852 233 D CB 2.027 42.437 40.800 -0.651 0.000 1.335 233 D HN 0.231 nan 8.370 nan 0.000 0.518 234 V N 4.693 124.463 119.914 -0.240 0.000 2.409 234 V HA 0.503 4.624 4.120 0.002 0.000 0.291 234 V C 0.045 176.073 176.094 -0.109 0.000 1.020 234 V CA -0.499 61.718 62.300 -0.137 0.000 0.848 234 V CB 1.569 33.365 31.823 -0.045 0.000 0.990 234 V HN 0.388 nan 8.190 nan 0.000 0.430 235 L N 7.294 128.466 121.223 -0.085 0.000 2.354 235 L HA 0.694 5.036 4.340 0.002 0.000 0.264 235 L C -2.521 174.392 176.870 0.071 0.000 1.008 235 L CA -1.763 53.060 54.840 -0.028 0.000 0.819 235 L CB 3.186 45.173 42.059 -0.120 0.000 1.339 235 L HN 0.421 nan 8.230 nan 0.000 0.420 236 P HA 0.306 nan 4.420 nan 0.000 0.285 236 P C -1.600 175.596 177.300 -0.173 0.000 1.269 236 P CA -0.679 62.314 63.100 -0.179 0.000 0.844 236 P CB 1.346 32.957 31.700 -0.148 0.000 1.094 237 N N -0.247 118.291 118.700 -0.270 0.000 2.384 237 N HA 0.247 4.988 4.740 0.002 0.000 0.301 237 N C 1.488 176.887 175.510 -0.186 0.000 1.133 237 N CA -0.438 52.510 53.050 -0.169 0.000 0.853 237 N CB 1.445 39.838 38.487 -0.156 0.000 1.241 237 N HN 0.508 nan 8.380 nan 0.000 0.502 238 G N 0.143 108.868 108.800 -0.125 0.000 2.470 238 G HA2 -0.243 3.718 3.960 0.002 0.000 0.220 238 G HA3 -0.243 3.718 3.960 0.002 0.000 0.220 238 G C 0.717 175.534 174.900 -0.138 0.000 1.121 238 G CA 0.769 45.797 45.100 -0.122 0.000 0.766 238 G HN 0.703 nan 8.290 nan 0.000 0.553 239 D N -0.907 119.408 120.400 -0.141 0.000 2.338 239 D HA 0.258 4.900 4.640 0.002 0.000 0.239 239 D C 1.649 177.851 176.300 -0.165 0.000 1.095 239 D CA 0.539 54.458 54.000 -0.134 0.000 0.888 239 D CB -0.511 40.226 40.800 -0.105 0.000 0.899 239 D HN 0.410 nan 8.370 nan 0.000 0.525 240 G N -0.583 108.084 108.800 -0.221 0.000 2.175 240 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 240 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 240 G C 0.469 175.196 174.900 -0.288 0.000 0.982 240 G CA 0.510 45.465 45.100 -0.240 0.000 0.641 240 G HN 0.843 nan 8.290 nan 0.000 0.527 241 T N -2.207 112.155 114.554 -0.320 0.000 2.938 241 T HA 0.802 5.154 4.350 0.002 0.000 0.285 241 T C -0.329 174.038 174.700 -0.556 0.000 1.028 241 T CA -0.821 61.130 62.100 -0.248 0.000 1.005 241 T CB 2.424 71.221 68.868 -0.117 0.000 1.157 241 T HN 0.435 nan 8.240 nan 0.000 0.550 242 Y N -0.217 119.853 120.300 -0.384 0.000 2.634 242 Y HA 0.609 5.160 4.550 0.002 0.000 0.340 242 Y C 0.017 175.535 175.900 -0.637 0.000 1.058 242 Y CA -1.022 56.750 58.100 -0.546 0.000 1.081 242 Y CB 2.211 40.233 38.460 -0.729 0.000 1.295 242 Y HN 0.949 nan 8.280 nan 0.000 0.487 243 Q N 0.241 119.973 119.800 -0.113 0.000 2.456 243 Q HA 0.876 5.218 4.340 0.002 0.000 0.284 243 Q C -1.370 174.750 176.000 0.200 0.000 1.061 243 Q CA -1.248 54.648 55.803 0.156 0.000 0.799 243 Q CB 2.910 31.732 28.738 0.139 0.000 1.445 243 Q HN 0.857 nan 8.270 nan 0.000 0.411 244 G N 0.578 109.540 108.800 0.270 0.000 2.690 244 G HA2 0.766 4.727 3.960 0.002 0.000 0.291 244 G HA3 0.766 4.727 3.960 0.002 0.000 0.291 244 G C -2.157 172.818 174.900 0.124 0.000 1.403 244 G CA -0.666 44.463 45.100 0.048 0.000 0.864 244 G HN 0.827 nan 8.290 nan 0.000 0.480 245 W N 0.291 121.635 121.300 0.073 0.000 3.248 245 W HA 0.762 5.423 4.660 0.002 0.000 0.311 245 W C -1.250 175.297 176.519 0.048 0.000 1.258 245 W CA -2.022 55.349 57.345 0.044 0.000 1.191 245 W CB 0.391 29.892 29.460 0.069 0.000 1.389 245 W HN 0.748 nan 8.180 nan 0.000 0.561 246 I N 0.058 120.866 120.570 0.395 0.000 2.934 246 I HA 0.925 5.096 4.170 0.002 0.000 0.306 246 I C -0.743 175.687 176.117 0.522 0.000 1.110 246 I CA -1.000 60.520 61.300 0.366 0.000 1.019 246 I CB 2.471 40.473 38.000 0.004 0.000 1.227 246 I HN 0.423 nan 8.210 nan 0.000 0.434 247 T N 4.310 119.197 114.554 0.555 0.000 2.907 247 T HA 0.757 5.108 4.350 0.002 0.000 0.292 247 T C -1.316 173.510 174.700 0.211 0.000 1.043 247 T CA -0.468 61.864 62.100 0.387 0.000 1.003 247 T CB 1.922 70.911 68.868 0.202 0.000 1.084 247 T HN 0.540 nan 8.240 nan 0.000 0.483 248 L N 2.415 123.512 121.223 -0.210 0.000 2.562 248 L HA 0.770 5.111 4.340 0.002 0.000 0.266 248 L C -1.050 175.542 176.870 -0.464 0.000 0.949 248 L CA -0.503 53.997 54.840 -0.567 0.000 0.879 248 L CB 1.326 42.466 42.059 -1.531 0.000 1.278 248 L HN 0.752 nan 8.230 nan 0.000 0.404 249 A N 4.934 127.563 122.820 -0.318 0.000 2.260 249 A HA 0.757 5.078 4.320 0.002 0.000 0.308 249 A C -0.581 176.792 177.584 -0.352 0.000 1.254 249 A CA 0.016 51.894 52.037 -0.266 0.000 0.874 249 A CB 0.638 19.551 19.000 -0.144 0.000 1.153 249 A HN 1.292 nan 8.150 nan 0.000 0.527 250 V N 0.059 119.733 119.914 -0.399 0.000 3.040 250 V HA 0.806 4.928 4.120 0.002 0.000 0.312 250 V C -3.166 172.766 176.094 -0.270 0.000 1.115 250 V CA -2.858 59.189 62.300 -0.422 0.000 0.998 250 V CB 1.818 33.186 31.823 -0.759 0.000 1.042 250 V HN 0.585 nan 8.190 nan 0.000 0.433 251 P HA 0.349 nan 4.420 nan 0.000 0.271 251 P C -2.762 174.442 177.300 -0.159 0.000 1.216 251 P CA -1.102 61.919 63.100 -0.132 0.000 0.771 251 P CB -0.289 31.364 31.700 -0.079 0.000 0.864 252 P HA 0.056 nan 4.420 nan 0.000 0.265 252 P C 1.104 178.325 177.300 -0.132 0.000 1.193 252 P CA 1.234 64.240 63.100 -0.157 0.000 0.765 252 P CB 0.171 31.807 31.700 -0.107 0.000 0.823 253 G N 2.680 111.382 108.800 -0.163 0.000 2.475 253 G HA2 -0.242 3.720 3.960 0.002 0.000 0.209 253 G HA3 -0.242 3.720 3.960 0.002 0.000 0.209 253 G C 1.000 175.826 174.900 -0.123 0.000 1.127 253 G CA -0.264 44.775 45.100 -0.102 0.000 0.681 253 G HN 0.517 nan 8.290 nan 0.000 0.517 254 E N 1.359 121.484 120.200 -0.124 0.000 2.478 254 E HA 0.035 4.387 4.350 0.002 0.000 0.198 254 E C 1.930 178.478 176.600 -0.087 0.000 1.046 254 E CA 1.044 57.413 56.400 -0.052 0.000 0.870 254 E CB -0.030 29.703 29.700 0.056 0.000 0.818 254 E HN 0.721 nan 8.360 nan 0.000 0.527 255 E N 1.395 121.342 120.200 -0.421 0.000 2.095 255 E HA -0.307 4.045 4.350 0.002 0.000 0.212 255 E C 1.974 178.299 176.600 -0.458 0.000 1.044 255 E CA 2.265 58.167 56.400 -0.829 0.000 0.857 255 E CB -0.417 27.916 29.700 -2.277 0.000 0.764 255 E HN 0.354 nan 8.360 nan 0.000 0.462 256 Q N 0.554 120.198 119.800 -0.260 0.000 2.217 256 Q HA -0.174 4.168 4.340 0.002 0.000 0.209 256 Q C 1.673 177.714 176.000 0.069 0.000 0.988 256 Q CA 1.654 57.531 55.803 0.123 0.000 0.878 256 Q CB -0.412 28.437 28.738 0.184 0.000 0.909 256 Q HN 0.238 nan 8.270 nan 0.000 0.424 257 R N -0.365 120.120 120.500 -0.025 0.000 2.328 257 R HA 0.007 4.348 4.340 0.002 0.000 0.207 257 R C -0.207 175.874 176.300 -0.364 0.000 1.056 257 R CA 0.500 56.473 56.100 -0.211 0.000 1.016 257 R CB -0.094 29.983 30.300 -0.372 0.000 0.872 257 R HN 0.327 nan 8.270 nan 0.000 0.471 258 Y N 0.479 120.769 120.300 -0.017 0.000 2.377 258 Y HA 0.286 4.837 4.550 0.002 0.000 0.339 258 Y C 0.630 176.648 175.900 0.197 0.000 1.011 258 Y CA -0.862 57.271 58.100 0.055 0.000 1.093 258 Y CB 1.963 40.367 38.460 -0.093 0.000 1.201 258 Y HN -0.115 nan 8.280 nan 0.000 0.455 259 T N -1.414 113.385 114.554 0.409 0.000 2.906 259 T HA 0.497 4.848 4.350 0.002 0.000 0.295 259 T C -1.129 173.768 174.700 0.329 0.000 1.075 259 T CA -0.884 61.422 62.100 0.344 0.000 1.005 259 T CB 1.406 70.384 68.868 0.182 0.000 1.136 259 T HN 0.783 nan 8.240 nan 0.000 0.498 260 c N 2.053 120.720 118.600 0.113 0.000 2.319 260 c HA 0.690 5.261 4.570 0.002 0.000 0.335 260 c C -0.189 173.804 174.090 -0.162 0.000 1.274 260 c CA -0.200 55.982 56.329 -0.245 0.000 1.806 260 c CB 0.200 42.461 42.510 -0.414 0.000 2.329 260 c HN 1.027 nan 8.230 nan 0.000 0.524 261 Q N 4.294 123.966 119.800 -0.213 0.000 2.333 261 Q HA 0.692 5.034 4.340 0.002 0.000 0.268 261 Q C -1.645 174.259 176.000 -0.160 0.000 1.007 261 Q CA -0.410 55.317 55.803 -0.127 0.000 0.810 261 Q CB 1.763 30.461 28.738 -0.066 0.000 1.264 261 Q HN 0.716 nan 8.270 nan 0.000 0.452 262 V N 3.768 123.607 119.914 -0.125 0.000 2.604 262 V HA 0.457 4.578 4.120 0.002 0.000 0.305 262 V C -0.812 175.231 176.094 -0.085 0.000 1.043 262 V CA -0.630 61.593 62.300 -0.129 0.000 0.888 262 V CB 2.051 33.786 31.823 -0.148 0.000 0.995 262 V HN 0.818 nan 8.190 nan 0.000 0.429 263 E N 3.323 123.477 120.200 -0.077 0.000 2.248 263 E HA 0.585 4.937 4.350 0.002 0.000 0.267 263 E C -1.335 175.255 176.600 -0.016 0.000 0.877 263 E CA -0.661 55.712 56.400 -0.044 0.000 0.759 263 E CB 2.295 31.967 29.700 -0.046 0.000 1.182 263 E HN 0.725 nan 8.360 nan 0.000 0.418 264 H N 3.061 122.061 119.070 -0.118 0.000 3.085 264 H HA 0.146 4.704 4.556 0.002 0.000 0.356 264 H C -2.250 173.034 175.328 -0.073 0.000 1.178 264 H CA -1.846 54.128 56.048 -0.124 0.000 1.214 264 H CB 2.300 31.957 29.762 -0.175 0.000 1.881 264 H HN 0.297 nan 8.280 nan 0.000 0.538 265 P HA -0.091 nan 4.420 nan 0.000 0.221 265 P C 1.219 178.518 177.300 -0.001 0.000 1.145 265 P CA 1.548 64.525 63.100 -0.205 0.000 0.795 265 P CB -0.139 31.385 31.700 -0.293 0.000 0.775 266 G N -0.529 108.421 108.800 0.251 0.000 2.534 266 G HA2 -0.017 3.944 3.960 0.002 0.000 0.217 266 G HA3 -0.017 3.944 3.960 0.002 0.000 0.217 266 G C 0.681 175.665 174.900 0.139 0.000 1.128 266 G CA 0.019 45.271 45.100 0.254 0.000 0.784 266 G HN 0.236 nan 8.290 nan 0.000 0.542 267 L N 0.825 122.119 121.223 0.119 0.000 2.312 267 L HA 0.277 4.618 4.340 0.002 0.000 0.281 267 L C 0.693 177.580 176.870 0.029 0.000 1.070 267 L CA -0.826 54.047 54.840 0.055 0.000 0.805 267 L CB 1.581 43.663 42.059 0.038 0.000 1.174 267 L HN -0.009 nan 8.230 nan 0.000 0.434 268 D N 1.331 121.743 120.400 0.020 0.000 2.178 268 D HA -0.099 4.542 4.640 0.002 0.000 0.201 268 D C 0.066 176.367 176.300 0.003 0.000 0.980 268 D CA 1.385 55.391 54.000 0.010 0.000 0.842 268 D CB 0.372 41.179 40.800 0.010 0.000 0.948 268 D HN 0.541 nan 8.370 nan 0.000 0.472 269 Q N -1.060 118.741 119.800 0.002 0.000 2.630 269 Q HA 0.389 4.730 4.340 0.002 0.000 0.295 269 Q C -2.790 173.206 176.000 -0.006 0.000 0.944 269 Q CA -1.679 54.122 55.803 -0.003 0.000 0.766 269 Q CB 0.315 29.052 28.738 -0.002 0.000 1.471 269 Q HN -0.243 nan 8.270 nan 0.000 0.416 270 P HA -0.003 nan 4.420 nan 0.000 0.263 270 P C -1.118 176.173 177.300 -0.015 0.000 1.175 270 P CA -0.135 62.955 63.100 -0.017 0.000 0.761 270 P CB 0.348 32.038 31.700 -0.016 0.000 0.794 271 L N 4.920 126.128 121.223 -0.024 0.000 2.282 271 L HA 0.459 4.800 4.340 0.002 0.000 0.288 271 L C -0.566 176.287 176.870 -0.027 0.000 1.033 271 L CA -0.449 54.378 54.840 -0.022 0.000 0.807 271 L CB 0.462 42.506 42.059 -0.026 0.000 1.209 271 L HN 0.237 nan 8.230 nan 0.000 0.423 272 I N 6.064 126.628 120.570 -0.010 0.000 2.389 272 I HA 0.429 4.600 4.170 0.002 0.000 0.288 272 I C -0.779 175.348 176.117 0.016 0.000 0.999 272 I CA -0.821 60.478 61.300 -0.001 0.000 1.129 272 I CB 1.800 39.809 38.000 0.014 0.000 1.288 272 I HN 0.282 nan 8.210 nan 0.000 0.444 273 V N 6.512 126.440 119.914 0.022 0.000 2.513 273 V HA 0.460 4.581 4.120 0.002 0.000 0.299 273 V C 0.318 176.481 176.094 0.115 0.000 1.035 273 V CA -0.716 61.615 62.300 0.052 0.000 0.889 273 V CB 2.235 34.079 31.823 0.036 0.000 0.988 273 V HN 0.422 nan 8.190 nan 0.000 0.440 274 I N 3.228 123.874 120.570 0.125 0.000 2.677 274 I HA 0.269 4.440 4.170 0.002 0.000 0.305 274 I C 0.543 176.808 176.117 0.246 0.000 0.988 274 I CA -0.426 60.989 61.300 0.192 0.000 1.260 274 I CB 1.192 39.270 38.000 0.131 0.000 1.410 274 I HN 0.890 nan 8.210 nan 0.000 0.523 275 W N 0.000 121.378 121.300 0.130 0.000 2.388 275 W HA 0.000 4.661 4.660 0.002 0.000 0.303 275 W CA 0.000 57.428 57.345 0.138 0.000 1.226 275 W CB 0.000 29.524 29.460 0.106 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535