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 3h6i_1_S DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.201 58.200 0.002 0.000 1.107 8 S CB 0.000 63.201 63.200 0.002 0.000 0.593 9 P HA -0.119 nan 4.420 nan 0.000 0.217 9 P C 1.374 178.688 177.300 0.022 0.000 1.148 9 P CA 1.063 64.169 63.100 0.011 0.000 0.834 9 P CB 0.230 31.938 31.700 0.014 0.000 0.783 10 E N -0.892 119.322 120.200 0.023 0.000 2.076 10 E HA -0.148 4.203 4.350 0.001 0.000 0.190 10 E C 2.058 178.679 176.600 0.035 0.000 0.979 10 E CA 0.832 57.251 56.400 0.033 0.000 0.807 10 E CB -0.231 29.485 29.700 0.027 0.000 0.761 10 E HN 0.412 nan 8.360 nan 0.000 0.454 11 Q N 0.116 119.930 119.800 0.023 0.000 2.187 11 Q HA -0.021 4.320 4.340 0.001 0.000 0.199 11 Q C 2.027 178.037 176.000 0.016 0.000 0.957 11 Q CA 0.824 56.639 55.803 0.021 0.000 0.857 11 Q CB 0.090 28.835 28.738 0.013 0.000 0.929 11 Q HN 0.164 nan 8.270 nan 0.000 0.453 12 A N 0.723 123.545 122.820 0.004 0.000 1.877 12 A HA -0.192 4.128 4.320 0.001 0.000 0.216 12 A C 2.007 179.577 177.584 -0.023 0.000 1.186 12 A CA 1.245 53.270 52.037 -0.020 0.000 0.620 12 A CB -0.525 18.455 19.000 -0.034 0.000 0.822 12 A HN 0.410 nan 8.150 nan 0.000 0.443 13 M N -1.467 118.145 119.600 0.020 0.000 2.296 13 M HA -0.106 4.375 4.480 0.001 0.000 0.265 13 M C 2.342 178.748 176.300 0.177 0.000 1.064 13 M CA 1.239 56.598 55.300 0.098 0.000 1.109 13 M CB -0.227 32.468 32.600 0.158 0.000 1.396 13 M HN 0.465 nan 8.290 nan 0.000 0.430 14 R N -0.144 120.422 120.500 0.110 0.000 2.100 14 R HA -0.078 4.263 4.340 0.001 0.000 0.220 14 R C 1.755 178.106 176.300 0.085 0.000 1.091 14 R CA 1.061 57.226 56.100 0.110 0.000 0.986 14 R CB 0.093 30.437 30.300 0.072 0.000 0.888 14 R HN 0.432 nan 8.270 nan 0.000 0.444 15 E N -0.129 120.098 120.200 0.045 0.000 2.106 15 E HA -0.161 4.190 4.350 0.001 0.000 0.192 15 E C 2.098 178.703 176.600 0.009 0.000 0.984 15 E CA 0.924 57.335 56.400 0.018 0.000 0.806 15 E CB 0.102 29.801 29.700 -0.002 0.000 0.750 15 E HN 0.269 nan 8.360 nan 0.000 0.458 16 R N 0.402 120.899 120.500 -0.005 0.000 2.075 16 R HA -0.050 4.290 4.340 0.001 0.000 0.232 16 R C 2.563 178.931 176.300 0.114 0.000 1.126 16 R CA 1.256 57.330 56.100 -0.043 0.000 0.963 16 R CB -0.176 29.934 30.300 -0.316 0.000 0.858 16 R HN -0.015 nan 8.270 nan 0.000 0.435 17 S N 0.768 116.630 115.700 0.269 0.000 2.370 17 S HA -0.131 4.340 4.470 0.001 0.000 0.226 17 S C 1.696 176.267 174.600 -0.048 0.000 1.033 17 S CA 1.156 59.514 58.200 0.264 0.000 1.011 17 S CB -0.101 63.319 63.200 0.367 0.000 0.852 17 S HN 0.276 nan 8.310 nan 0.000 0.457 18 E N 1.156 121.359 120.200 0.006 0.000 2.072 18 E HA -0.029 4.321 4.350 0.001 0.000 0.191 18 E C 2.118 178.678 176.600 -0.067 0.000 0.985 18 E CA 0.478 56.862 56.400 -0.028 0.000 0.801 18 E CB -0.574 29.129 29.700 0.004 0.000 0.750 18 E HN 0.432 nan 8.360 nan 0.000 0.452 19 L N 0.449 121.638 121.223 -0.056 0.000 2.042 19 L HA -0.211 4.129 4.340 0.001 0.000 0.210 19 L C 2.240 179.054 176.870 -0.092 0.000 1.076 19 L CA 1.658 56.465 54.840 -0.054 0.000 0.749 19 L CB -0.213 41.826 42.059 -0.033 0.000 0.893 19 L HN 0.070 nan 8.230 nan 0.000 0.432 20 A N -0.363 122.347 122.820 -0.183 0.000 1.854 20 A HA -0.220 4.100 4.320 0.001 0.000 0.214 20 A C 2.424 179.810 177.584 -0.330 0.000 1.192 20 A CA 1.473 53.330 52.037 -0.299 0.000 0.611 20 A CB -0.644 17.997 19.000 -0.598 0.000 0.832 20 A HN 0.440 nan 8.150 nan 0.000 0.442 21 R N 0.004 120.257 120.500 -0.412 0.000 2.105 21 R HA -0.156 4.185 4.340 0.001 0.000 0.239 21 R C 2.034 178.291 176.300 -0.071 0.000 1.135 21 R CA 1.880 57.865 56.100 -0.192 0.000 0.967 21 R CB -0.220 30.019 30.300 -0.101 0.000 0.861 21 R HN 0.531 nan 8.270 nan 0.000 0.442 22 K N -1.092 119.269 120.400 -0.066 0.000 2.097 22 K HA -0.054 4.267 4.320 0.001 0.000 0.205 22 K C 2.017 178.607 176.600 -0.016 0.000 1.050 22 K CA 1.257 57.527 56.287 -0.028 0.000 0.938 22 K CB -0.208 32.278 32.500 -0.024 0.000 0.718 22 K HN 0.319 nan 8.250 nan 0.000 0.442 23 G N 1.165 109.951 108.800 -0.024 0.000 2.408 23 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 23 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 23 G C 1.473 176.386 174.900 0.021 0.000 1.150 23 G CA 0.545 45.644 45.100 -0.001 0.000 0.776 23 G HN 0.125 nan 8.290 nan 0.000 0.542 24 I N 1.217 121.797 120.570 0.017 0.000 2.286 24 I HA -0.059 4.112 4.170 0.001 0.000 0.245 24 I C 3.212 179.353 176.117 0.040 0.000 1.104 24 I CA 0.862 62.188 61.300 0.045 0.000 1.397 24 I CB -0.136 37.898 38.000 0.057 0.000 1.072 24 I HN 0.206 nan 8.210 nan 0.000 0.417 25 A N 0.564 123.400 122.820 0.026 0.000 2.019 25 A HA -0.215 4.106 4.320 0.001 0.000 0.219 25 A C 2.420 180.019 177.584 0.026 0.000 1.164 25 A CA 1.456 53.509 52.037 0.026 0.000 0.644 25 A CB -0.606 18.405 19.000 0.018 0.000 0.805 25 A HN 0.341 nan 8.150 nan 0.000 0.449 26 R N -0.639 119.876 120.500 0.025 0.000 2.193 26 R HA 0.174 4.515 4.340 0.001 0.000 0.213 26 R C 0.970 177.291 176.300 0.036 0.000 1.055 26 R CA 0.664 56.779 56.100 0.025 0.000 0.995 26 R CB -0.205 30.107 30.300 0.020 0.000 0.893 26 R HN 0.494 nan 8.270 nan 0.000 0.459 27 A N 1.275 124.124 122.820 0.049 0.000 2.271 27 A HA 0.290 4.610 4.320 0.001 0.000 0.288 27 A C -0.395 177.225 177.584 0.060 0.000 1.094 27 A CA -0.567 51.511 52.037 0.068 0.000 0.828 27 A CB 0.487 19.549 19.000 0.104 0.000 1.091 27 A HN 0.065 nan 8.150 nan 0.000 0.493 28 K N 0.595 121.036 120.400 0.069 0.000 2.286 28 K HA 0.240 4.561 4.320 0.001 0.000 0.256 28 K C 0.109 176.736 176.600 0.046 0.000 0.999 28 K CA 0.237 56.557 56.287 0.055 0.000 0.908 28 K CB 0.403 32.941 32.500 0.063 0.000 0.981 28 K HN 0.627 nan 8.250 nan 0.000 0.500 29 S N 0.219 115.939 115.700 0.034 0.000 2.617 29 S HA 0.497 4.967 4.470 0.001 0.000 0.283 29 S C -0.366 174.246 174.600 0.021 0.000 1.189 29 S CA -0.898 57.317 58.200 0.025 0.000 1.036 29 S CB 1.425 64.639 63.200 0.022 0.000 1.014 29 S HN 0.279 nan 8.310 nan 0.000 0.522 30 V N 2.063 121.985 119.914 0.014 0.000 2.789 30 V HA 0.637 4.758 4.120 0.001 0.000 0.311 30 V C -0.720 175.401 176.094 0.046 0.000 1.073 30 V CA -0.697 61.616 62.300 0.022 0.000 0.921 30 V CB 1.937 33.747 31.823 -0.021 0.000 1.009 30 V HN 0.624 nan 8.190 nan 0.000 0.426 31 V N 2.446 122.405 119.914 0.076 0.000 2.638 31 V HA 0.890 5.011 4.120 0.001 0.000 0.306 31 V C -0.136 176.036 176.094 0.130 0.000 1.052 31 V CA -0.335 62.016 62.300 0.085 0.000 0.885 31 V CB 2.024 33.872 31.823 0.041 0.000 0.999 31 V HN 1.116 nan 8.190 nan 0.000 0.424 32 A N 5.966 128.858 122.820 0.120 0.000 2.335 32 A HA 0.969 5.289 4.320 0.001 0.000 0.304 32 A C -1.244 176.356 177.584 0.028 0.000 1.118 32 A CA -0.433 51.629 52.037 0.042 0.000 0.757 32 A CB 1.200 20.266 19.000 0.110 0.000 1.188 32 A HN 1.108 nan 8.150 nan 0.000 0.460 33 L N -0.129 121.085 121.223 -0.016 0.000 2.424 33 L HA 0.970 5.311 4.340 0.001 0.000 0.258 33 L C -0.056 176.895 176.870 0.136 0.000 0.995 33 L CA -0.930 53.979 54.840 0.115 0.000 0.821 33 L CB 1.438 43.632 42.059 0.225 0.000 1.383 33 L HN 0.813 nan 8.230 nan 0.000 0.410 34 A N 1.457 124.413 122.820 0.228 0.000 2.366 34 A HA 0.671 4.992 4.320 0.001 0.000 0.272 34 A C -0.715 177.073 177.584 0.341 0.000 1.135 34 A CA -0.006 52.172 52.037 0.234 0.000 0.804 34 A CB -0.198 18.925 19.000 0.205 0.000 1.064 34 A HN 1.038 nan 8.150 nan 0.000 0.499 35 Y N -0.568 119.766 120.300 0.058 0.000 2.944 35 Y HA 0.691 5.242 4.550 0.001 0.000 0.312 35 Y C 1.133 177.037 175.900 0.007 0.000 1.417 35 Y CA -0.338 57.773 58.100 0.019 0.000 1.105 35 Y CB 0.740 39.196 38.460 -0.007 0.000 1.364 35 Y HN 0.593 nan 8.280 nan 0.000 0.540 36 A N 0.645 123.394 122.820 -0.118 0.000 1.873 36 A HA 0.061 4.382 4.320 0.001 0.000 0.215 36 A C 1.879 179.189 177.584 -0.458 0.000 1.186 36 A CA 1.720 53.633 52.037 -0.208 0.000 0.616 36 A CB -1.682 17.299 19.000 -0.032 0.000 0.823 36 A HN 1.149 nan 8.150 nan 0.000 0.442 37 G N -2.129 106.115 108.800 -0.927 0.000 3.088 37 G HA2 0.452 4.413 3.960 0.001 0.000 0.212 37 G HA3 0.452 4.413 3.960 0.001 0.000 0.212 37 G C 0.717 175.157 174.900 -0.766 0.000 1.173 37 G CA 0.780 45.459 45.100 -0.701 0.000 0.779 37 G HN 1.449 nan 8.290 nan 0.000 0.540 38 G N -1.335 106.898 108.800 -0.946 0.000 2.249 38 G HA2 0.135 4.095 3.960 0.001 0.000 0.089 38 G HA3 0.135 4.095 3.960 0.001 0.000 0.089 38 G C -1.276 173.505 174.900 -0.198 0.000 1.206 38 G CA -0.003 44.853 45.100 -0.407 0.000 1.190 38 G HN 0.631 nan 8.290 nan 0.000 0.454 39 V N 0.836 120.768 119.914 0.029 0.000 2.735 39 V HA 0.790 4.911 4.120 0.001 0.000 0.310 39 V C -0.779 175.324 176.094 0.015 0.000 1.061 39 V CA -0.576 61.729 62.300 0.008 0.000 0.913 39 V CB 1.689 33.377 31.823 -0.226 0.000 1.005 39 V HN 1.046 nan 8.190 nan 0.000 0.428 40 L N 4.081 125.233 121.223 -0.119 0.000 2.362 40 L HA 0.747 5.087 4.340 0.001 0.000 0.275 40 L C -1.497 175.204 176.870 -0.281 0.000 0.998 40 L CA 0.110 54.841 54.840 -0.181 0.000 0.820 40 L CB 1.455 43.387 42.059 -0.212 0.000 1.270 40 L HN 0.461 nan 8.230 nan 0.000 0.415 41 F N 4.745 124.719 119.950 0.040 0.000 2.467 41 F HA 0.700 5.228 4.527 0.001 0.000 0.336 41 F C -0.333 175.478 175.800 0.018 0.000 1.123 41 F CA -0.763 57.266 58.000 0.048 0.000 0.964 41 F CB 2.049 41.104 39.000 0.092 0.000 1.136 41 F HN 0.124 nan 8.300 nan 0.000 0.447 42 V N 2.784 122.820 119.914 0.204 0.000 2.577 42 V HA 0.886 5.007 4.120 0.001 0.000 0.303 42 V C -0.575 175.577 176.094 0.096 0.000 1.042 42 V CA -0.824 61.542 62.300 0.110 0.000 0.872 42 V CB 1.498 33.349 31.823 0.047 0.000 0.998 42 V HN 0.914 nan 8.190 nan 0.000 0.423 43 A N 3.263 126.130 122.820 0.079 0.000 2.475 43 A HA 0.782 5.103 4.320 0.001 0.000 0.301 43 A C -0.590 177.025 177.584 0.051 0.000 1.059 43 A CA -0.714 51.358 52.037 0.060 0.000 0.710 43 A CB 1.353 20.386 19.000 0.056 0.000 1.288 43 A HN 0.790 nan 8.150 nan 0.000 0.408 44 E N 1.427 121.654 120.200 0.044 0.000 2.166 44 E HA 0.237 4.588 4.350 0.001 0.000 0.279 44 E C -0.967 175.664 176.600 0.052 0.000 1.095 44 E CA -0.037 56.387 56.400 0.040 0.000 0.888 44 E CB 0.444 30.165 29.700 0.034 0.000 1.041 44 E HN 0.427 nan 8.360 nan 0.000 0.414 45 N N 4.271 123.001 118.700 0.050 0.000 2.594 45 N HA 0.141 4.882 4.740 0.001 0.000 0.280 45 N C -2.219 173.313 175.510 0.037 0.000 1.156 45 N CA -1.761 51.322 53.050 0.056 0.000 0.831 45 N CB 1.317 39.851 38.487 0.079 0.000 1.379 45 N HN 0.138 nan 8.380 nan 0.000 0.536 46 P HA -0.039 nan 4.420 nan 0.000 0.221 46 P C 0.402 177.704 177.300 0.004 0.000 1.150 46 P CA 0.408 63.516 63.100 0.012 0.000 0.800 46 P CB 0.392 32.096 31.700 0.007 0.000 0.787 47 S N 0.477 116.177 115.700 -0.001 0.000 2.576 47 S HA 0.100 4.571 4.470 0.001 0.000 0.276 47 S C 1.478 176.076 174.600 -0.003 0.000 1.339 47 S CA -0.558 57.630 58.200 -0.020 0.000 1.039 47 S CB 0.497 63.663 63.200 -0.057 0.000 0.902 47 S HN 0.150 nan 8.310 nan 0.000 0.516 48 R N 1.614 122.107 120.500 -0.011 0.000 2.265 48 R HA 0.165 4.506 4.340 0.001 0.000 0.194 48 R C 1.351 177.655 176.300 0.007 0.000 0.931 48 R CA 0.794 56.897 56.100 0.004 0.000 1.032 48 R CB -0.191 30.110 30.300 0.001 0.000 0.980 48 R HN 0.604 nan 8.270 nan 0.000 0.497 49 S N 0.305 115.994 115.700 -0.018 0.000 2.593 49 S HA 0.261 4.732 4.470 0.001 0.000 0.235 49 S C 0.654 175.231 174.600 -0.038 0.000 1.059 49 S CA -0.606 57.583 58.200 -0.018 0.000 0.953 49 S CB 0.192 63.370 63.200 -0.036 0.000 0.897 49 S HN 0.085 nan 8.310 nan 0.000 0.507 50 L N 3.023 124.174 121.223 -0.120 0.000 2.328 50 L HA 0.411 4.752 4.340 0.001 0.000 0.280 50 L C -0.335 176.583 176.870 0.080 0.000 1.111 50 L CA -0.280 54.403 54.840 -0.262 0.000 0.909 50 L CB 0.438 42.076 42.059 -0.702 0.000 1.277 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 Q N 2.311 122.289 119.800 0.297 0.000 2.288 51 Q HA 0.166 4.507 4.340 0.001 0.000 0.254 51 Q C 0.429 176.743 176.000 0.524 0.000 0.932 51 Q CA -0.071 55.939 55.803 0.345 0.000 0.902 51 Q CB 1.679 30.567 28.738 0.250 0.000 1.203 51 Q HN 0.432 nan 8.270 nan 0.000 0.415 52 K N 1.582 122.195 120.400 0.355 0.000 2.354 52 K HA 0.248 4.569 4.320 0.001 0.000 0.194 52 K C 0.037 176.662 176.600 0.041 0.000 1.045 52 K CA 0.387 56.802 56.287 0.214 0.000 1.026 52 K CB 0.692 33.240 32.500 0.079 0.000 0.866 52 K HN 0.477 nan 8.250 nan 0.000 0.530 53 I N 0.344 120.976 120.570 0.104 0.000 2.509 53 I HA 0.213 4.383 4.170 0.001 0.000 0.293 53 I C -0.523 175.662 176.117 0.115 0.000 1.020 53 I CA -0.691 60.622 61.300 0.020 0.000 1.088 53 I CB 2.162 40.174 38.000 0.021 0.000 1.267 53 I HN -0.154 nan 8.210 nan 0.000 0.430 54 S N 3.666 119.344 115.700 -0.037 0.000 2.565 54 S HA 0.273 4.743 4.470 0.001 0.000 0.269 54 S C -1.229 172.862 174.600 -0.849 0.000 1.153 54 S CA -0.730 57.225 58.200 -0.408 0.000 0.835 54 S CB 1.657 64.740 63.200 -0.195 0.000 1.122 54 S HN 0.680 nan 8.310 nan 0.000 0.462 55 E N 2.117 121.497 120.200 -1.367 0.000 2.373 55 E HA 0.311 4.662 4.350 0.001 0.000 0.267 55 E C 0.083 176.514 176.600 -0.282 0.000 1.032 55 E CA -0.173 55.718 56.400 -0.848 0.000 0.889 55 E CB 0.535 29.859 29.700 -0.628 0.000 0.984 55 E HN 0.639 nan 8.360 nan 0.000 0.425 56 L N 3.213 124.411 121.223 -0.042 0.000 2.541 56 L HA 0.267 4.607 4.340 0.001 0.000 0.187 56 L C 0.025 177.019 176.870 0.207 0.000 1.098 56 L CA -0.059 54.829 54.840 0.080 0.000 0.846 56 L CB 0.373 42.543 42.059 0.184 0.000 1.151 56 L HN 0.593 nan 8.230 nan 0.000 0.492 57 Y N -0.596 119.735 120.300 0.052 0.000 2.829 57 Y HA 0.162 4.713 4.550 0.002 0.000 0.322 57 Y C 0.464 176.413 175.900 0.082 0.000 1.357 57 Y CA -1.046 57.093 58.100 0.065 0.000 1.081 57 Y CB 0.868 39.377 38.460 0.082 0.000 1.339 57 Y HN -0.030 nan 8.280 nan 0.000 0.469 58 D N 0.171 120.523 120.400 -0.079 0.000 2.104 58 D HA -0.128 4.512 4.640 0.001 0.000 0.194 58 D C 1.068 177.409 176.300 0.068 0.000 0.994 58 D CA 1.518 55.497 54.000 -0.036 0.000 0.830 58 D CB 0.187 40.955 40.800 -0.054 0.000 0.959 58 D HN 0.318 nan 8.370 nan 0.000 0.452 59 R N 0.190 120.743 120.500 0.089 0.000 2.432 59 R HA 0.250 4.591 4.340 0.001 0.000 0.260 59 R C -0.029 176.368 176.300 0.162 0.000 0.935 59 R CA -0.129 56.003 56.100 0.054 0.000 1.080 59 R CB 0.625 30.838 30.300 -0.144 0.000 1.155 59 R HN 0.043 nan 8.270 nan 0.000 0.531 60 V N 0.281 120.333 119.914 0.230 0.000 2.459 60 V HA 0.747 4.868 4.120 0.001 0.000 0.295 60 V C 0.494 176.776 176.094 0.313 0.000 1.029 60 V CA -0.903 61.564 62.300 0.278 0.000 0.874 60 V CB 1.858 33.844 31.823 0.272 0.000 0.985 60 V HN 0.275 nan 8.190 nan 0.000 0.438 61 G N 2.260 111.302 108.800 0.402 0.000 2.600 61 G HA2 0.762 4.723 3.960 0.001 0.000 0.303 61 G HA3 0.762 4.723 3.960 0.001 0.000 0.303 61 G C -1.867 173.241 174.900 0.347 0.000 1.253 61 G CA -0.560 44.788 45.100 0.414 0.000 0.974 61 G HN 0.518 nan 8.290 nan 0.000 0.483 62 F N 0.323 120.196 119.950 -0.129 0.000 2.576 62 F HA 0.777 5.305 4.527 0.002 0.000 0.313 62 F C -0.288 175.231 175.800 -0.468 0.000 1.078 62 F CA -0.661 57.228 58.000 -0.184 0.000 0.921 62 F CB 2.335 41.263 39.000 -0.120 0.000 1.232 62 F HN 0.797 nan 8.300 nan 0.000 0.459 63 A N 3.508 125.783 122.820 -0.908 0.000 2.547 63 A HA 0.942 5.263 4.320 0.001 0.000 0.297 63 A C -1.862 175.135 177.584 -0.978 0.000 1.056 63 A CA -0.085 51.502 52.037 -0.751 0.000 0.688 63 A CB 1.232 20.000 19.000 -0.388 0.000 1.282 63 A HN 1.641 nan 8.150 nan 0.000 0.400 64 A N 0.311 122.612 122.820 -0.865 0.000 2.594 64 A HA 1.030 5.351 4.320 0.001 0.000 0.291 64 A C -0.491 176.620 177.584 -0.787 0.000 1.105 64 A CA -0.058 51.425 52.037 -0.924 0.000 0.694 64 A CB 1.424 19.698 19.000 -1.210 0.000 1.291 64 A HN 2.614 nan 8.150 nan 0.000 0.410 65 A N -0.298 122.227 122.820 -0.491 0.000 2.449 65 A HA 1.009 5.330 4.320 0.001 0.000 0.302 65 A C 0.279 177.886 177.584 0.039 0.000 1.048 65 A CA 0.286 52.213 52.037 -0.183 0.000 0.708 65 A CB 1.217 20.170 19.000 -0.077 0.000 1.274 65 A HN 2.872 nan 8.150 nan 0.000 0.410 66 G N 0.614 109.564 108.800 0.251 0.000 2.236 66 G HA2 0.116 4.077 3.960 0.001 0.000 0.231 66 G HA3 0.116 4.077 3.960 0.001 0.000 0.231 66 G C -0.625 174.482 174.900 0.345 0.000 1.334 66 G CA -0.370 44.897 45.100 0.279 0.000 1.137 66 G HN 0.821 nan 8.290 nan 0.000 0.482 67 K N 0.632 121.137 120.400 0.175 0.000 2.338 67 K HA 0.421 4.742 4.320 0.001 0.000 0.290 67 K C 1.246 177.652 176.600 -0.324 0.000 1.069 67 K CA -0.296 55.982 56.287 -0.015 0.000 0.941 67 K CB 0.196 32.648 32.500 -0.080 0.000 1.023 67 K HN 0.424 nan 8.250 nan 0.000 0.477 68 F N 5.072 124.653 119.950 -0.615 0.000 2.045 68 F HA -0.387 4.140 4.527 0.001 0.000 0.297 68 F C 1.664 176.950 175.800 -0.855 0.000 1.114 68 F CA 2.708 60.009 58.000 -1.165 0.000 1.207 68 F CB -0.352 38.300 39.000 -0.579 0.000 0.964 68 F HN 0.815 nan 8.300 nan 0.000 0.486 69 N N -0.634 117.836 118.700 -0.384 0.000 2.192 69 N HA -0.233 4.508 4.740 0.001 0.000 0.188 69 N C 1.461 176.700 175.510 -0.452 0.000 1.013 69 N CA 1.812 54.655 53.050 -0.345 0.000 0.863 69 N CB -0.623 37.784 38.487 -0.134 0.000 0.990 69 N HN 0.555 nan 8.380 nan 0.000 0.430 70 E N -0.196 119.685 120.200 -0.531 0.000 2.086 70 E HA -0.081 4.270 4.350 0.001 0.000 0.190 70 E C 1.526 177.972 176.600 -0.257 0.000 0.975 70 E CA 1.063 57.077 56.400 -0.643 0.000 0.813 70 E CB -0.173 28.952 29.700 -0.959 0.000 0.768 70 E HN 0.676 nan 8.360 nan 0.000 0.457 71 F N 0.803 120.629 119.950 -0.207 0.000 2.512 71 F HA 0.133 4.661 4.527 0.001 0.000 0.296 71 F C 1.593 177.322 175.800 -0.119 0.000 1.110 71 F CA 0.704 58.674 58.000 -0.049 0.000 1.446 71 F CB -0.482 38.533 39.000 0.026 0.000 1.092 71 F HN -0.149 nan 8.300 nan 0.000 0.554 72 D N 0.791 120.961 120.400 -0.383 0.000 2.149 72 D HA -0.199 4.442 4.640 0.001 0.000 0.201 72 D C 1.971 178.146 176.300 -0.208 0.000 0.972 72 D CA 1.299 55.042 54.000 -0.429 0.000 0.835 72 D CB -0.303 39.897 40.800 -1.000 0.000 0.966 72 D HN 0.257 nan 8.370 nan 0.000 0.476 73 N N -0.600 118.009 118.700 -0.151 0.000 2.166 73 N HA -0.080 4.661 4.740 0.001 0.000 0.186 73 N C 1.679 177.238 175.510 0.081 0.000 1.019 73 N CA 0.938 53.980 53.050 -0.013 0.000 0.856 73 N CB -0.089 38.429 38.487 0.051 0.000 0.993 73 N HN 0.242 nan 8.380 nan 0.000 0.426 74 L N -0.345 120.971 121.223 0.155 0.000 2.131 74 L HA 0.027 4.368 4.340 0.001 0.000 0.206 74 L C 2.585 179.552 176.870 0.160 0.000 1.087 74 L CA 0.549 55.549 54.840 0.267 0.000 0.767 74 L CB -0.370 41.884 42.059 0.326 0.000 0.917 74 L HN 0.204 nan 8.230 nan 0.000 0.441 75 R N 0.608 120.993 120.500 -0.192 0.000 2.081 75 R HA -0.164 4.177 4.340 0.001 0.000 0.235 75 R C 2.454 178.594 176.300 -0.266 0.000 1.131 75 R CA 1.488 57.190 56.100 -0.664 0.000 0.960 75 R CB -0.036 29.807 30.300 -0.762 0.000 0.856 75 R HN 0.271 nan 8.270 nan 0.000 0.436 76 R N -0.814 119.606 120.500 -0.133 0.000 2.066 76 R HA -0.055 4.286 4.340 0.001 0.000 0.232 76 R C 2.391 178.686 176.300 -0.008 0.000 1.131 76 R CA 1.327 57.389 56.100 -0.063 0.000 0.955 76 R CB -0.509 29.766 30.300 -0.041 0.000 0.851 76 R HN 0.377 nan 8.270 nan 0.000 0.432 77 G N -0.021 108.799 108.800 0.034 0.000 2.432 77 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 77 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 77 G C 1.424 176.351 174.900 0.045 0.000 1.135 77 G CA 0.838 45.973 45.100 0.058 0.000 0.767 77 G HN 0.461 nan 8.290 nan 0.000 0.550 78 G N 0.879 109.700 108.800 0.036 0.000 2.394 78 G HA2 -0.081 3.879 3.960 0.001 0.000 0.215 78 G HA3 -0.081 3.879 3.960 0.001 0.000 0.215 78 G C 1.739 176.670 174.900 0.052 0.000 1.165 78 G CA 0.574 45.650 45.100 -0.041 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.535 79 I N 0.217 120.804 120.570 0.027 0.000 2.286 79 I HA -0.176 3.995 4.170 0.001 0.000 0.248 79 I C 2.823 178.973 176.117 0.056 0.000 1.115 79 I CA 1.281 62.607 61.300 0.044 0.000 1.392 79 I CB -0.069 37.926 38.000 -0.008 0.000 1.065 79 I HN 0.188 nan 8.210 nan 0.000 0.418 80 Q N 0.920 120.747 119.800 0.046 0.000 2.050 80 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 80 Q C 2.088 178.108 176.000 0.033 0.000 0.980 80 Q CA 2.012 57.838 55.803 0.037 0.000 0.840 80 Q CB -0.529 28.233 28.738 0.041 0.000 0.898 80 Q HN 0.460 nan 8.270 nan 0.000 0.424 81 F N 0.262 120.175 119.950 -0.062 0.000 2.102 81 F HA -0.131 4.397 4.527 0.002 0.000 0.298 81 F C 1.944 177.690 175.800 -0.091 0.000 1.105 81 F CA 1.797 59.747 58.000 -0.083 0.000 1.239 81 F CB -0.728 38.184 39.000 -0.147 0.000 0.991 81 F HN 0.156 nan 8.300 nan 0.000 0.474 82 A N -0.111 122.655 122.820 -0.089 0.000 1.902 82 A HA -0.183 4.138 4.320 0.001 0.000 0.217 82 A C 1.933 179.353 177.584 -0.274 0.000 1.181 82 A CA 1.982 53.851 52.037 -0.280 0.000 0.623 82 A CB -1.012 17.904 19.000 -0.139 0.000 0.818 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 D N -0.722 119.683 120.400 0.008 0.000 2.144 83 D HA -0.067 4.574 4.640 0.001 0.000 0.200 83 D C 2.003 178.327 176.300 0.040 0.000 0.978 83 D CA 1.742 55.824 54.000 0.136 0.000 0.833 83 D CB -0.547 40.317 40.800 0.106 0.000 0.961 83 D HN 0.392 nan 8.370 nan 0.000 0.470 84 T N 0.875 115.386 114.554 -0.072 0.000 2.777 84 T HA -0.075 4.276 4.350 0.001 0.000 0.266 84 T C 1.937 176.584 174.700 -0.089 0.000 1.040 84 T CA 0.668 62.729 62.100 -0.065 0.000 1.141 84 T CB 0.171 68.968 68.868 -0.118 0.000 0.868 84 T HN 0.003 nan 8.240 nan 0.000 0.444 85 R N 0.865 121.198 120.500 -0.278 0.000 2.073 85 R HA 0.019 4.360 4.340 0.001 0.000 0.234 85 R C 2.809 179.101 176.300 -0.013 0.000 1.134 85 R CA 1.535 57.517 56.100 -0.196 0.000 0.952 85 R CB -1.325 28.690 30.300 -0.475 0.000 0.850 85 R HN 0.494 nan 8.270 nan 0.000 0.433 86 G N -0.652 108.106 108.800 -0.070 0.000 2.443 86 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 86 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 86 G C 1.371 176.363 174.900 0.153 0.000 1.131 86 G CA 0.401 45.555 45.100 0.089 0.000 0.775 86 G HN 0.343 nan 8.290 nan 0.000 0.547 87 Y N 1.655 121.959 120.300 0.007 0.000 2.243 87 Y HA 0.278 4.829 4.550 0.001 0.000 0.293 87 Y C 2.774 178.619 175.900 -0.092 0.000 1.124 87 Y CA 0.861 58.949 58.100 -0.021 0.000 1.159 87 Y CB -0.268 38.173 38.460 -0.032 0.000 1.008 87 Y HN 0.200 nan 8.280 nan 0.000 0.527 88 A N -1.332 121.353 122.820 -0.225 0.000 2.014 88 A HA -0.011 4.309 4.320 0.001 0.000 0.218 88 A C 0.993 178.127 177.584 -0.750 0.000 1.163 88 A CA 1.337 53.071 52.037 -0.506 0.000 0.652 88 A CB -0.597 18.108 19.000 -0.492 0.000 0.808 88 A HN 0.555 nan 8.150 nan 0.000 0.449 89 Y N -0.323 119.901 120.300 -0.126 0.000 2.844 89 Y HA 0.396 4.947 4.550 0.002 0.000 0.130 89 Y C -0.110 175.743 175.900 -0.078 0.000 0.874 89 Y CA -0.127 57.916 58.100 -0.095 0.000 1.804 89 Y CB 0.038 38.450 38.460 -0.080 0.000 1.191 89 Y HN 0.367 nan 8.280 nan 0.000 0.336 90 D N -1.951 118.539 120.400 0.150 0.000 2.596 90 D HA 0.342 4.983 4.640 0.001 0.000 0.262 90 D C -0.052 176.329 176.300 0.134 0.000 1.210 90 D CA -0.826 53.229 54.000 0.092 0.000 0.873 90 D CB 1.053 41.894 40.800 0.069 0.000 1.408 90 D HN 0.031 nan 8.370 nan 0.000 0.441 91 R N -0.485 120.119 120.500 0.174 0.000 2.152 91 R HA -0.032 4.309 4.340 0.001 0.000 0.232 91 R C 1.800 178.279 176.300 0.299 0.000 1.117 91 R CA 0.799 57.087 56.100 0.314 0.000 0.981 91 R CB -0.118 30.358 30.300 0.293 0.000 0.870 91 R HN 0.394 nan 8.270 nan 0.000 0.451 92 R N 0.884 121.486 120.500 0.169 0.000 2.280 92 R HA -0.118 4.223 4.340 0.001 0.000 0.207 92 R C 1.306 177.664 176.300 0.097 0.000 1.043 92 R CA 1.171 57.347 56.100 0.126 0.000 1.006 92 R CB -0.012 30.280 30.300 -0.014 0.000 0.885 92 R HN 0.158 nan 8.270 nan 0.000 0.467 93 D N -0.536 119.898 120.400 0.056 0.000 2.219 93 D HA -0.084 4.557 4.640 0.001 0.000 0.205 93 D C -0.092 176.188 176.300 -0.032 0.000 0.970 93 D CA 0.481 54.473 54.000 -0.013 0.000 0.851 93 D CB 0.322 41.096 40.800 -0.043 0.000 0.943 93 D HN -0.094 nan 8.370 nan 0.000 0.488 94 V N 1.361 121.241 119.914 -0.056 0.000 2.470 94 V HA 0.332 4.453 4.120 0.001 0.000 0.276 94 V C 0.633 176.757 176.094 0.049 0.000 1.040 94 V CA 0.368 62.593 62.300 -0.126 0.000 1.008 94 V CB 0.555 32.031 31.823 -0.579 0.000 0.990 94 V HN 0.371 nan 8.190 nan 0.000 0.477 95 T N 1.291 115.875 114.554 0.050 0.000 2.865 95 T HA 0.584 4.935 4.350 0.001 0.000 0.294 95 T C 1.086 175.833 174.700 0.077 0.000 1.119 95 T CA -0.003 62.154 62.100 0.095 0.000 1.007 95 T CB 1.809 70.723 68.868 0.077 0.000 1.225 95 T HN 0.561 nan 8.240 nan 0.000 0.515 96 G N 0.574 109.448 108.800 0.123 0.000 2.402 96 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 96 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 96 G C 1.527 176.305 174.900 -0.205 0.000 1.162 96 G CA 0.852 46.020 45.100 0.115 0.000 0.777 96 G HN 0.978 nan 8.290 nan 0.000 0.539 97 R N 0.529 120.894 120.500 -0.225 0.000 2.091 97 R HA -0.114 4.227 4.340 0.001 0.000 0.238 97 R C 2.285 178.411 176.300 -0.290 0.000 1.136 97 R CA 1.930 57.769 56.100 -0.436 0.000 0.959 97 R CB -0.799 29.430 30.300 -0.118 0.000 0.856 97 R HN 0.464 nan 8.270 nan 0.000 0.437 98 Q N 0.777 120.492 119.800 -0.141 0.000 2.020 98 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 98 Q C 2.440 178.339 176.000 -0.167 0.000 0.982 98 Q CA 1.949 57.694 55.803 -0.097 0.000 0.838 98 Q CB -0.054 28.689 28.738 0.008 0.000 0.899 98 Q HN 0.474 nan 8.270 nan 0.000 0.423 99 L N -0.103 121.041 121.223 -0.131 0.000 2.056 99 L HA -0.134 4.207 4.340 0.001 0.000 0.207 99 L C 2.567 179.318 176.870 -0.199 0.000 1.078 99 L CA 0.915 55.633 54.840 -0.204 0.000 0.749 99 L CB -0.644 41.401 42.059 -0.022 0.000 0.901 99 L HN 0.305 nan 8.230 nan 0.000 0.433 100 A N 0.114 122.851 122.820 -0.138 0.000 1.940 100 A HA -0.254 4.067 4.320 0.001 0.000 0.219 100 A C 2.143 179.653 177.584 -0.123 0.000 1.176 100 A CA 2.038 54.022 52.037 -0.089 0.000 0.631 100 A CB -0.661 18.108 19.000 -0.385 0.000 0.814 100 A HN 0.457 nan 8.150 nan 0.000 0.446 101 N N 0.350 118.917 118.700 -0.221 0.000 2.106 101 N HA -0.124 4.617 4.740 0.001 0.000 0.188 101 N C 1.667 177.048 175.510 -0.216 0.000 1.029 101 N CA 1.810 54.744 53.050 -0.194 0.000 0.848 101 N CB -0.407 37.962 38.487 -0.196 0.000 1.007 101 N HN 0.199 nan 8.380 nan 0.000 0.423 102 V N 0.613 120.308 119.914 -0.364 0.000 2.407 102 V HA -0.218 3.903 4.120 0.001 0.000 0.248 102 V C 1.861 177.758 176.094 -0.329 0.000 1.055 102 V CA 1.363 63.352 62.300 -0.518 0.000 1.049 102 V CB -0.801 30.390 31.823 -1.054 0.000 0.662 102 V HN 0.266 nan 8.190 nan 0.000 0.455 103 Y N 0.571 120.762 120.300 -0.182 0.000 2.242 103 Y HA -0.061 4.490 4.550 0.001 0.000 0.291 103 Y C 2.498 178.346 175.900 -0.087 0.000 1.137 103 Y CA 0.765 58.811 58.100 -0.090 0.000 1.181 103 Y CB -1.079 37.369 38.460 -0.019 0.000 0.989 103 Y HN 0.188 nan 8.280 nan 0.000 0.527 104 A N -0.055 122.795 122.820 0.051 0.000 1.902 104 A HA -0.203 4.118 4.320 0.001 0.000 0.217 104 A C 2.183 179.744 177.584 -0.039 0.000 1.181 104 A CA 1.590 53.617 52.037 -0.017 0.000 0.623 104 A CB -0.504 18.466 19.000 -0.051 0.000 0.818 104 A HN 0.379 nan 8.150 nan 0.000 0.443 105 Q N -0.487 119.274 119.800 -0.065 0.000 2.084 105 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 105 Q C 2.213 178.183 176.000 -0.050 0.000 0.978 105 Q CA 2.034 57.797 55.803 -0.067 0.000 0.844 105 Q CB -0.997 27.681 28.738 -0.100 0.000 0.898 105 Q HN 0.686 nan 8.270 nan 0.000 0.426 106 T N 2.093 116.619 114.554 -0.046 0.000 2.737 106 T HA -0.064 4.286 4.350 0.001 0.000 0.265 106 T C 2.144 176.819 174.700 -0.042 0.000 1.038 106 T CA 0.833 62.911 62.100 -0.036 0.000 1.144 106 T CB -0.270 68.601 68.868 0.004 0.000 0.866 106 T HN 0.126 nan 8.240 nan 0.000 0.434 107 L N 0.706 121.926 121.223 -0.005 0.000 2.093 107 L HA 0.026 4.367 4.340 0.001 0.000 0.208 107 L C 2.989 179.875 176.870 0.027 0.000 1.085 107 L CA 1.198 56.035 54.840 -0.006 0.000 0.755 107 L CB -0.850 41.226 42.059 0.030 0.000 0.904 107 L HN 0.376 nan 8.230 nan 0.000 0.435 108 G N -1.014 107.790 108.800 0.007 0.000 2.422 108 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 108 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 108 G C 1.577 176.528 174.900 0.085 0.000 1.146 108 G CA 1.247 46.368 45.100 0.035 0.000 0.769 108 G HN 0.271 nan 8.290 nan 0.000 0.547 109 T N 1.131 115.702 114.554 0.028 0.000 2.821 109 T HA 0.020 4.371 4.350 0.001 0.000 0.267 109 T C 2.385 177.090 174.700 0.009 0.000 1.046 109 T CA 0.702 62.810 62.100 0.013 0.000 1.139 109 T CB -0.086 68.770 68.868 -0.019 0.000 0.871 109 T HN 0.239 nan 8.240 nan 0.000 0.454 110 I N 0.296 120.852 120.570 -0.024 0.000 2.202 110 I HA -0.110 4.061 4.170 0.001 0.000 0.242 110 I C 2.072 178.217 176.117 0.046 0.000 1.091 110 I CA 1.238 62.495 61.300 -0.071 0.000 1.368 110 I CB -0.343 37.480 38.000 -0.295 0.000 1.058 110 I HN 0.145 nan 8.210 nan 0.000 0.410 111 F N 1.349 121.287 119.950 -0.020 0.000 2.202 111 F HA -0.247 4.281 4.527 0.001 0.000 0.301 111 F C 2.347 178.164 175.800 0.028 0.000 1.082 111 F CA 1.821 59.846 58.000 0.040 0.000 1.313 111 F CB -0.263 38.780 39.000 0.071 0.000 1.024 111 F HN -0.032 nan 8.300 nan 0.000 0.495 112 T N -1.008 113.595 114.554 0.082 0.000 2.925 112 T HA -0.033 4.318 4.350 0.001 0.000 0.245 112 T C 1.593 176.270 174.700 -0.039 0.000 1.025 112 T CA 1.195 63.298 62.100 0.006 0.000 1.149 112 T CB -0.020 68.889 68.868 0.068 0.000 0.866 112 T HN 0.050 nan 8.240 nan 0.000 0.437 113 E N 1.233 121.421 120.200 -0.019 0.000 2.060 113 E HA 0.140 4.491 4.350 0.001 0.000 0.189 113 E C 0.966 177.549 176.600 -0.028 0.000 0.974 113 E CA 0.559 56.944 56.400 -0.024 0.000 0.808 113 E CB 0.008 29.700 29.700 -0.014 0.000 0.768 113 E HN 0.497 nan 8.360 nan 0.000 0.453 114 Q N -0.377 119.407 119.800 -0.026 0.000 2.394 114 Q HA 0.286 4.627 4.340 0.001 0.000 0.248 114 Q C 0.973 176.962 176.000 -0.018 0.000 0.992 114 Q CA 0.108 55.906 55.803 -0.009 0.000 0.888 114 Q CB 1.174 29.919 28.738 0.012 0.000 1.257 114 Q HN 0.231 nan 8.270 nan 0.000 0.462 115 A N 2.853 125.672 122.820 -0.002 0.000 1.902 115 A HA -0.143 4.178 4.320 0.001 0.000 0.217 115 A C 0.781 178.356 177.584 -0.014 0.000 1.181 115 A CA 1.390 53.419 52.037 -0.013 0.000 0.623 115 A CB 0.060 19.060 19.000 -0.001 0.000 0.818 115 A HN 0.578 nan 8.150 nan 0.000 0.443 116 K N 0.557 120.973 120.400 0.027 0.000 2.323 116 K HA 0.400 4.720 4.320 0.001 0.000 0.259 116 K C -2.968 173.699 176.600 0.111 0.000 0.947 116 K CA -2.523 53.791 56.287 0.045 0.000 0.819 116 K CB 1.695 34.229 32.500 0.058 0.000 1.109 116 K HN 0.068 nan 8.250 nan 0.000 0.429 117 P HA 0.010 nan 4.420 nan 0.000 0.274 117 P C -0.908 176.603 177.300 0.351 0.000 1.237 117 P CA -0.262 62.977 63.100 0.233 0.000 0.793 117 P CB 0.375 32.256 31.700 0.300 0.000 0.977 118 Y N 0.552 120.953 120.300 0.168 0.000 2.442 118 Y HA 0.039 4.590 4.550 0.001 0.000 0.330 118 Y C 1.366 177.347 175.900 0.135 0.000 1.129 118 Y CA -0.117 58.063 58.100 0.133 0.000 1.365 118 Y CB -0.125 38.418 38.460 0.138 0.000 1.233 118 Y HN 0.387 nan 8.280 nan 0.000 0.529 119 E N 3.233 123.532 120.200 0.166 0.000 2.110 119 E HA 0.295 4.646 4.350 0.001 0.000 0.300 119 E C -0.703 175.982 176.600 0.142 0.000 1.278 119 E CA -0.278 56.182 56.400 0.101 0.000 1.365 119 E CB -0.072 29.650 29.700 0.037 0.000 1.283 119 E HN 0.394 nan 8.360 nan 0.000 0.490 120 V N -2.093 117.949 119.914 0.214 0.000 3.130 120 V HA 0.584 4.705 4.120 0.001 0.000 0.310 120 V C -0.708 175.481 176.094 0.159 0.000 1.158 120 V CA -1.010 61.410 62.300 0.201 0.000 1.029 120 V CB 2.512 34.486 31.823 0.251 0.000 1.057 120 V HN 0.188 nan 8.190 nan 0.000 0.436 121 E N 1.342 121.572 120.200 0.049 0.000 2.278 121 E HA 0.640 4.991 4.350 0.001 0.000 0.272 121 E C -2.138 174.370 176.600 -0.153 0.000 0.890 121 E CA -0.677 55.718 56.400 -0.009 0.000 0.770 121 E CB 2.203 31.911 29.700 0.013 0.000 1.212 121 E HN 0.666 nan 8.360 nan 0.000 0.415 122 L N 2.419 123.525 121.223 -0.194 0.000 2.342 122 L HA 0.520 4.860 4.340 0.001 0.000 0.271 122 L C -0.807 175.903 176.870 -0.267 0.000 1.008 122 L CA -0.824 53.793 54.840 -0.371 0.000 0.818 122 L CB 1.724 43.521 42.059 -0.436 0.000 1.296 122 L HN 0.636 nan 8.230 nan 0.000 0.427 123 C N 3.165 122.262 119.300 -0.339 0.000 2.397 123 C HA 0.824 5.285 4.460 0.001 0.000 0.325 123 C C -0.756 174.218 174.990 -0.027 0.000 1.201 123 C CA -0.500 58.458 59.018 -0.099 0.000 1.377 123 C CB 0.684 28.433 27.740 0.014 0.000 2.038 123 C HN 0.519 nan 8.230 nan 0.000 0.457 124 V N 6.003 126.012 119.914 0.158 0.000 2.384 124 V HA 0.807 4.928 4.120 0.001 0.000 0.287 124 V C 0.545 176.868 176.094 0.380 0.000 1.020 124 V CA 0.002 62.480 62.300 0.296 0.000 0.850 124 V CB 1.299 33.317 31.823 0.325 0.000 0.987 124 V HN 1.137 nan 8.190 nan 0.000 0.436 125 A N 4.224 127.296 122.820 0.420 0.000 2.380 125 A HA 0.913 5.234 4.320 0.001 0.000 0.315 125 A C -0.636 177.138 177.584 0.317 0.000 1.101 125 A CA -0.626 51.614 52.037 0.340 0.000 0.771 125 A CB 1.719 20.891 19.000 0.286 0.000 1.287 125 A HN 0.813 nan 8.150 nan 0.000 0.436 126 E N 0.653 120.987 120.200 0.223 0.000 2.290 126 E HA 0.553 4.904 4.350 0.001 0.000 0.274 126 E C -1.175 175.489 176.600 0.107 0.000 0.889 126 E CA -0.686 55.826 56.400 0.186 0.000 0.760 126 E CB 2.027 31.853 29.700 0.209 0.000 1.206 126 E HN 0.824 nan 8.360 nan 0.000 0.419 127 V N 0.601 120.562 119.914 0.078 0.000 3.096 127 V HA 0.924 5.045 4.120 0.001 0.000 0.319 127 V C 0.283 176.382 176.094 0.008 0.000 1.103 127 V CA -0.525 61.794 62.300 0.032 0.000 1.016 127 V CB 1.206 33.041 31.823 0.020 0.000 1.090 127 V HN 0.818 nan 8.190 nan 0.000 0.449 128 A N 0.155 122.982 122.820 0.012 0.000 2.406 128 A HA 0.467 4.788 4.320 0.001 0.000 0.243 128 A C 0.089 177.681 177.584 0.014 0.000 1.082 128 A CA 0.005 52.066 52.037 0.040 0.000 0.786 128 A CB -0.626 18.401 19.000 0.045 0.000 1.029 128 A HN 1.068 nan 8.150 nan 0.000 0.495 129 H N -1.130 117.991 119.070 0.086 0.000 2.679 129 H HA 0.265 4.822 4.556 0.001 0.000 0.369 129 H C -0.297 175.110 175.328 0.132 0.000 1.178 129 H CA 0.856 56.974 56.048 0.117 0.000 1.419 129 H CB 0.197 30.022 29.762 0.105 0.000 1.458 129 H HN 0.630 nan 8.280 nan 0.000 0.605 130 Y N 0.898 121.282 120.300 0.140 0.000 2.717 130 Y HA 0.110 4.662 4.550 0.002 0.000 0.330 130 Y C 1.381 177.326 175.900 0.076 0.000 1.217 130 Y CA 1.267 59.416 58.100 0.082 0.000 1.506 130 Y CB -0.178 38.324 38.460 0.070 0.000 1.268 130 Y HN 0.896 nan 8.280 nan 0.000 0.561 131 G N 3.747 112.246 108.800 -0.503 0.000 2.148 131 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 131 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 131 G C -0.038 174.771 174.900 -0.152 0.000 0.981 131 G CA 0.283 45.135 45.100 -0.413 0.000 0.670 131 G HN 0.628 nan 8.290 nan 0.000 0.528 132 E N 0.056 120.217 120.200 -0.064 0.000 2.235 132 E HA 0.610 4.961 4.350 0.001 0.000 0.265 132 E C -0.174 176.418 176.600 -0.013 0.000 0.940 132 E CA -0.222 56.173 56.400 -0.008 0.000 0.819 132 E CB 1.355 31.091 29.700 0.060 0.000 1.206 132 E HN 0.294 nan 8.360 nan 0.000 0.409 133 T N -0.012 114.537 114.554 -0.007 0.000 2.893 133 T HA 0.527 4.878 4.350 0.001 0.000 0.324 133 T C -0.461 174.242 174.700 0.005 0.000 1.082 133 T CA -0.896 61.198 62.100 -0.010 0.000 0.983 133 T CB 0.685 69.542 68.868 -0.019 0.000 1.005 133 T HN 0.316 nan 8.240 nan 0.000 0.475 134 K N 2.495 122.901 120.400 0.010 0.000 2.525 134 K HA 0.437 4.758 4.320 0.001 0.000 0.254 134 K C -0.626 175.978 176.600 0.007 0.000 0.934 134 K CA -0.839 55.459 56.287 0.019 0.000 0.802 134 K CB 2.057 34.585 32.500 0.046 0.000 1.295 134 K HN 0.504 nan 8.250 nan 0.000 0.433 135 R N 3.184 123.685 120.500 0.002 0.000 2.491 135 R HA 0.177 4.518 4.340 0.001 0.000 0.283 135 R C -2.249 174.044 176.300 -0.011 0.000 1.072 135 R CA -1.509 54.587 56.100 -0.006 0.000 1.048 135 R CB 0.194 30.488 30.300 -0.009 0.000 0.983 135 R HN 0.377 nan 8.270 nan 0.000 0.450 136 P HA -0.070 nan 4.420 nan 0.000 0.266 136 P C -0.897 176.373 177.300 -0.051 0.000 1.195 136 P CA 0.464 63.552 63.100 -0.019 0.000 0.768 136 P CB 0.574 32.261 31.700 -0.022 0.000 0.838 137 E N 1.997 122.169 120.200 -0.047 0.000 2.183 137 E HA 0.512 4.863 4.350 0.001 0.000 0.271 137 E C -0.943 175.535 176.600 -0.203 0.000 0.919 137 E CA -0.697 55.605 56.400 -0.164 0.000 0.781 137 E CB 1.243 30.891 29.700 -0.086 0.000 1.140 137 E HN 0.211 nan 8.360 nan 0.000 0.402 138 L N 3.026 124.004 121.223 -0.410 0.000 2.409 138 L HA 0.405 4.746 4.340 0.001 0.000 0.272 138 L C -1.425 175.185 176.870 -0.433 0.000 0.980 138 L CA -0.474 54.207 54.840 -0.265 0.000 0.826 138 L CB 1.017 42.978 42.059 -0.163 0.000 1.268 138 L HN 0.483 nan 8.230 nan 0.000 0.407 139 Y N 1.858 122.163 120.300 0.008 0.000 2.446 139 Y HA 0.659 5.209 4.550 0.001 0.000 0.345 139 Y C -0.037 175.851 175.900 -0.021 0.000 0.984 139 Y CA -0.787 57.308 58.100 -0.009 0.000 1.058 139 Y CB 2.014 40.484 38.460 0.016 0.000 1.220 139 Y HN 0.408 nan 8.280 nan 0.000 0.455 140 R N 3.371 123.930 120.500 0.098 0.000 2.343 140 R HA 0.670 5.011 4.340 0.001 0.000 0.320 140 R C -2.014 174.290 176.300 0.007 0.000 0.956 140 R CA -0.673 55.437 56.100 0.017 0.000 0.836 140 R CB 0.590 30.875 30.300 -0.025 0.000 1.151 140 R HN 0.733 nan 8.270 nan 0.000 0.450 141 I N 3.644 124.199 120.570 -0.026 0.000 2.406 141 I HA 0.248 4.419 4.170 0.001 0.000 0.290 141 I C 0.485 176.555 176.117 -0.078 0.000 0.999 141 I CA -0.370 60.904 61.300 -0.044 0.000 1.124 141 I CB 2.056 40.046 38.000 -0.016 0.000 1.289 141 I HN 0.632 nan 8.210 nan 0.000 0.441 142 T N 1.381 115.857 114.554 -0.130 0.000 2.936 142 T HA 0.331 4.682 4.350 0.001 0.000 0.282 142 T C 1.246 175.825 174.700 -0.201 0.000 1.003 142 T CA -0.453 61.539 62.100 -0.179 0.000 1.005 142 T CB 0.634 69.288 68.868 -0.356 0.000 1.097 142 T HN 0.617 nan 8.240 nan 0.000 0.532 143 Y N 0.635 120.911 120.300 -0.040 0.000 2.271 143 Y HA -0.176 4.374 4.550 0.001 0.000 0.284 143 Y C 1.615 177.439 175.900 -0.127 0.000 1.189 143 Y CA 1.641 59.740 58.100 -0.001 0.000 1.229 143 Y CB -0.964 37.538 38.460 0.070 0.000 0.973 143 Y HN 0.685 nan 8.280 nan 0.000 0.537 144 D N -0.945 119.032 120.400 -0.705 0.000 2.349 144 D HA 0.175 4.816 4.640 0.001 0.000 0.214 144 D C 1.721 177.750 176.300 -0.452 0.000 1.063 144 D CA 0.573 54.037 54.000 -0.894 0.000 0.847 144 D CB 0.147 40.140 40.800 -1.345 0.000 0.933 144 D HN 0.549 nan 8.370 nan 0.000 0.513 145 G N -0.050 108.574 108.800 -0.294 0.000 2.144 145 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 145 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 145 G C 0.077 174.876 174.900 -0.169 0.000 0.988 145 G CA 0.072 45.072 45.100 -0.167 0.000 0.659 145 G HN 0.352 nan 8.290 nan 0.000 0.522 146 S N 0.066 115.625 115.700 -0.235 0.000 2.548 146 S HA 0.619 5.090 4.470 0.001 0.000 0.277 146 S C 0.195 174.720 174.600 -0.125 0.000 1.315 146 S CA -0.085 58.004 58.200 -0.184 0.000 1.050 146 S CB 1.646 64.708 63.200 -0.230 0.000 0.918 146 S HN 0.710 nan 8.310 nan 0.000 0.497 147 I N 2.510 123.033 120.570 -0.078 0.000 2.433 147 I HA 0.712 4.883 4.170 0.001 0.000 0.292 147 I C -0.683 175.429 176.117 -0.009 0.000 1.001 147 I CA -0.720 60.564 61.300 -0.027 0.000 1.119 147 I CB 1.156 39.147 38.000 -0.015 0.000 1.289 147 I HN 0.662 nan 8.210 nan 0.000 0.438 148 A N 5.470 128.298 122.820 0.013 0.000 2.356 148 A HA 0.447 4.768 4.320 0.001 0.000 0.310 148 A C -1.293 176.295 177.584 0.008 0.000 1.075 148 A CA -0.588 51.442 52.037 -0.011 0.000 0.746 148 A CB 1.230 20.197 19.000 -0.055 0.000 1.221 148 A HN 0.693 nan 8.150 nan 0.000 0.443 149 D N 2.271 122.650 120.400 -0.035 0.000 2.380 149 D HA 0.258 4.899 4.640 0.001 0.000 0.230 149 D C -0.538 175.623 176.300 -0.232 0.000 1.154 149 D CA 0.124 54.031 54.000 -0.155 0.000 0.859 149 D CB 0.672 41.410 40.800 -0.103 0.000 1.045 149 D HN 0.393 nan 8.370 nan 0.000 0.495 150 E N 4.462 124.487 120.200 -0.293 0.000 2.175 150 E HA 0.212 4.563 4.350 0.001 0.000 0.278 150 E C -1.586 174.780 176.600 -0.389 0.000 0.969 150 E CA -1.757 54.443 56.400 -0.333 0.000 0.796 150 E CB 1.934 31.442 29.700 -0.320 0.000 1.104 150 E HN 0.377 nan 8.360 nan 0.000 0.395 151 P HA 0.030 nan 4.420 nan 0.000 0.230 151 P C 0.470 177.457 177.300 -0.521 0.000 1.168 151 P CA 1.001 63.787 63.100 -0.523 0.000 0.793 151 P CB 0.574 31.889 31.700 -0.641 0.000 0.851 152 H N -1.344 117.485 119.070 -0.401 0.000 2.408 152 H HA 0.279 4.836 4.556 0.001 0.000 0.271 152 H C 0.408 175.515 175.328 -0.368 0.000 0.957 152 H CA -0.069 55.694 56.048 -0.476 0.000 1.170 152 H CB 0.339 29.610 29.762 -0.818 0.000 1.458 152 H HN 0.091 nan 8.280 nan 0.000 0.491 153 F N -1.109 118.713 119.950 -0.212 0.000 2.686 153 F HA 0.668 5.195 4.527 0.001 0.000 0.311 153 F C -1.826 173.909 175.800 -0.109 0.000 1.128 153 F CA -1.485 56.421 58.000 -0.156 0.000 0.946 153 F CB 1.239 40.134 39.000 -0.174 0.000 1.336 153 F HN -0.313 nan 8.300 nan 0.000 0.457 154 V N 1.907 121.914 119.914 0.156 0.000 2.686 154 V HA 0.707 4.828 4.120 0.001 0.000 0.306 154 V C -1.136 175.052 176.094 0.157 0.000 1.065 154 V CA -0.811 61.543 62.300 0.089 0.000 0.894 154 V CB 1.897 33.737 31.823 0.027 0.000 1.004 154 V HN 0.804 nan 8.190 nan 0.000 0.424 155 V N 5.717 125.714 119.914 0.138 0.000 2.487 155 V HA 0.625 4.746 4.120 0.001 0.000 0.298 155 V C -0.304 175.822 176.094 0.054 0.000 1.028 155 V CA -0.330 62.031 62.300 0.101 0.000 0.860 155 V CB 1.713 33.604 31.823 0.112 0.000 0.991 155 V HN 0.880 nan 8.190 nan 0.000 0.427 156 M N 2.889 122.507 119.600 0.030 0.000 2.518 156 M HA 0.804 5.285 4.480 0.001 0.000 0.300 156 M C 0.308 176.614 176.300 0.010 0.000 1.175 156 M CA -0.300 55.005 55.300 0.008 0.000 0.890 156 M CB 2.416 34.995 32.600 -0.035 0.000 1.710 156 M HN 0.928 nan 8.290 nan 0.000 0.453 157 G N 0.907 109.720 108.800 0.021 0.000 2.731 157 G HA2 0.290 4.251 3.960 0.001 0.000 0.686 157 G HA3 0.290 4.251 3.960 0.001 0.000 0.686 157 G C 0.127 175.046 174.900 0.032 0.000 1.395 157 G CA -0.124 44.994 45.100 0.030 0.000 0.870 157 G HN 1.633 nan 8.290 nan 0.000 0.591 158 G N -0.193 108.629 108.800 0.035 0.000 2.547 158 G HA2 0.270 4.231 3.960 0.001 0.000 0.271 158 G HA3 0.270 4.231 3.960 0.001 0.000 0.271 158 G C 0.698 175.615 174.900 0.029 0.000 1.209 158 G CA 1.303 46.422 45.100 0.031 0.000 0.959 158 G HN 2.855 nan 8.290 nan 0.000 0.563 159 T N -1.783 112.786 114.554 0.024 0.000 2.891 159 T HA 0.554 4.905 4.350 0.001 0.000 0.315 159 T C 1.556 176.271 174.700 0.024 0.000 1.054 159 T CA 0.824 62.937 62.100 0.023 0.000 0.958 159 T CB 0.871 69.750 68.868 0.018 0.000 1.008 159 T HN 1.579 nan 8.240 nan 0.000 0.521 160 T N 0.926 115.498 114.554 0.030 0.000 2.857 160 T HA -0.096 4.255 4.350 0.001 0.000 0.266 160 T C 1.521 176.241 174.700 0.034 0.000 1.048 160 T CA 0.765 62.886 62.100 0.035 0.000 1.139 160 T CB -0.382 68.513 68.868 0.045 0.000 0.874 160 T HN 0.517 nan 8.240 nan 0.000 0.455 161 E N 2.414 122.633 120.200 0.032 0.000 2.070 161 E HA -0.080 4.271 4.350 0.001 0.000 0.197 161 E C -0.235 176.377 176.600 0.020 0.000 1.004 161 E CA 2.033 58.451 56.400 0.030 0.000 0.805 161 E CB -1.014 28.702 29.700 0.027 0.000 0.744 161 E HN 0.536 nan 8.360 nan 0.000 0.451 162 P HA -0.090 nan 4.420 nan 0.000 0.221 162 P C 1.159 178.451 177.300 -0.013 0.000 1.150 162 P CA 1.183 64.283 63.100 0.000 0.000 0.800 162 P CB 0.084 31.785 31.700 0.001 0.000 0.787 163 I N -0.105 120.457 120.570 -0.013 0.000 2.406 163 I HA -0.112 4.059 4.170 0.001 0.000 0.249 163 I C 2.616 178.693 176.117 -0.067 0.000 1.122 163 I CA 1.112 62.391 61.300 -0.035 0.000 1.431 163 I CB -0.794 37.196 38.000 -0.017 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.240 124.051 122.820 -0.016 0.000 1.898 164 A HA -0.197 4.124 4.320 0.001 0.000 0.216 164 A C 2.013 179.589 177.584 -0.014 0.000 1.181 164 A CA 2.000 54.052 52.037 0.025 0.000 0.620 164 A CB -0.955 18.120 19.000 0.125 0.000 0.819 164 A HN 0.465 nan 8.150 nan 0.000 0.442 165 N N 0.042 118.740 118.700 -0.002 0.000 2.188 165 N HA -0.003 4.737 4.740 0.001 0.000 0.184 165 N C 1.845 177.330 175.510 -0.042 0.000 1.018 165 N CA 0.907 53.956 53.050 -0.001 0.000 0.858 165 N CB -0.213 38.279 38.487 0.009 0.000 0.989 165 N HN 0.481 nan 8.380 nan 0.000 0.426 166 A N 0.757 123.535 122.820 -0.069 0.000 2.015 166 A HA -0.033 4.287 4.320 0.001 0.000 0.219 166 A C 2.051 179.551 177.584 -0.140 0.000 1.163 166 A CA 0.901 52.889 52.037 -0.083 0.000 0.646 166 A CB -0.399 18.557 19.000 -0.073 0.000 0.806 166 A HN 0.190 nan 8.150 nan 0.000 0.448 167 L N -1.247 119.816 121.223 -0.266 0.000 2.127 167 L HA -0.063 4.278 4.340 0.001 0.000 0.203 167 L C 2.427 179.079 176.870 -0.364 0.000 1.080 167 L CA 1.039 55.592 54.840 -0.478 0.000 0.768 167 L CB -0.315 41.094 42.059 -1.084 0.000 0.924 167 L HN 0.294 nan 8.230 nan 0.000 0.444 168 K N -0.217 120.062 120.400 -0.201 0.000 2.160 168 K HA -0.211 4.110 4.320 0.001 0.000 0.206 168 K C 1.913 178.558 176.600 0.073 0.000 1.047 168 K CA 1.366 57.704 56.287 0.085 0.000 0.930 168 K CB 0.075 32.659 32.500 0.139 0.000 0.720 168 K HN 0.358 nan 8.250 nan 0.000 0.450 169 E N -0.394 119.814 120.200 0.013 0.000 2.079 169 E HA -0.052 4.298 4.350 0.001 0.000 0.191 169 E C 1.876 178.481 176.600 0.009 0.000 0.961 169 E CA 1.027 57.437 56.400 0.016 0.000 0.823 169 E CB 0.182 29.882 29.700 -0.001 0.000 0.789 169 E HN 0.250 nan 8.360 nan 0.000 0.459 170 S N 0.165 115.854 115.700 -0.019 0.000 2.603 170 S HA -0.084 4.386 4.470 0.001 0.000 0.229 170 S C 0.634 175.224 174.600 -0.017 0.000 0.972 170 S CA -0.122 58.061 58.200 -0.029 0.000 0.935 170 S CB -0.487 62.683 63.200 -0.050 0.000 0.769 170 S HN 0.178 nan 8.310 nan 0.000 0.536 171 Y N 2.295 122.533 120.300 -0.103 0.000 2.336 171 Y HA 0.489 5.040 4.550 0.001 0.000 0.331 171 Y C -0.019 175.843 175.900 -0.064 0.000 1.211 171 Y CA -0.520 57.531 58.100 -0.082 0.000 1.346 171 Y CB 0.651 39.085 38.460 -0.044 0.000 1.271 171 Y HN 0.282 nan 8.280 nan 0.000 0.538 172 A N 5.638 127.888 122.820 -0.950 0.000 2.456 172 A HA 0.345 4.666 4.320 0.001 0.000 0.288 172 A C -1.034 176.021 177.584 -0.882 0.000 1.042 172 A CA -0.897 50.736 52.037 -0.673 0.000 0.738 172 A CB 0.688 19.493 19.000 -0.325 0.000 1.266 172 A HN 0.790 nan 8.150 nan 0.000 0.407 173 E N 1.729 121.579 120.200 -0.584 0.000 2.415 173 E HA 0.076 4.427 4.350 0.001 0.000 0.262 173 E C -0.018 176.490 176.600 -0.153 0.000 1.038 173 E CA -0.029 56.220 56.400 -0.252 0.000 0.921 173 E CB 0.268 29.956 29.700 -0.019 0.000 0.950 173 E HN 0.708 nan 8.360 nan 0.000 0.438 174 N N -0.701 117.964 118.700 -0.059 0.000 2.741 174 N HA -0.215 4.526 4.740 0.001 0.000 0.250 174 N C -0.457 175.038 175.510 -0.025 0.000 1.115 174 N CA 0.360 53.391 53.050 -0.032 0.000 0.724 174 N CB -0.943 37.526 38.487 -0.030 0.000 1.090 174 N HN 0.530 nan 8.380 nan 0.000 0.558 175 A N 0.836 123.634 122.820 -0.037 0.000 2.386 175 A HA 0.444 4.765 4.320 0.001 0.000 0.246 175 A C 1.024 178.660 177.584 0.087 0.000 1.089 175 A CA 0.431 52.454 52.037 -0.024 0.000 0.790 175 A CB 0.503 19.452 19.000 -0.084 0.000 1.042 175 A HN 0.462 nan 8.150 nan 0.000 0.497 176 S N 0.375 116.105 115.700 0.050 0.000 2.655 176 S HA 0.273 4.744 4.470 0.001 0.000 0.265 176 S C 1.098 175.721 174.600 0.039 0.000 1.240 176 S CA 0.069 58.322 58.200 0.089 0.000 0.986 176 S CB 0.483 63.701 63.200 0.030 0.000 0.985 176 S HN 1.188 nan 8.310 nan 0.000 0.562 177 L N 1.754 122.985 121.223 0.014 0.000 1.989 177 L HA -0.019 4.322 4.340 0.001 0.000 0.211 177 L C 2.552 179.298 176.870 -0.206 0.000 1.071 177 L CA 2.620 57.304 54.840 -0.261 0.000 0.749 177 L CB -1.822 40.160 42.059 -0.128 0.000 0.890 177 L HN 0.974 nan 8.230 nan 0.000 0.431 178 T N -0.680 113.815 114.554 -0.099 0.000 2.720 178 T HA -0.184 4.167 4.350 0.001 0.000 0.268 178 T C 1.632 176.284 174.700 -0.080 0.000 1.037 178 T CA 1.626 63.679 62.100 -0.078 0.000 1.144 178 T CB -0.429 68.412 68.868 -0.045 0.000 0.864 178 T HN 0.464 nan 8.240 nan 0.000 0.444 179 D N 1.113 121.470 120.400 -0.072 0.000 2.117 179 D HA 0.002 4.643 4.640 0.001 0.000 0.198 179 D C 2.485 178.733 176.300 -0.086 0.000 0.982 179 D CA 1.186 55.145 54.000 -0.068 0.000 0.828 179 D CB -0.126 40.640 40.800 -0.057 0.000 0.967 179 D HN 0.399 nan 8.370 nan 0.000 0.464 180 A N 1.152 123.904 122.820 -0.113 0.000 1.933 180 A HA -0.152 4.169 4.320 0.001 0.000 0.218 180 A C 2.150 179.660 177.584 -0.123 0.000 1.175 180 A CA 0.849 52.813 52.037 -0.121 0.000 0.628 180 A CB -0.589 18.302 19.000 -0.183 0.000 0.814 180 A HN 0.198 nan 8.150 nan 0.000 0.444 181 L N -0.107 121.026 121.223 -0.150 0.000 2.017 181 L HA -0.121 4.220 4.340 0.001 0.000 0.208 181 L C 2.456 179.281 176.870 -0.074 0.000 1.073 181 L CA 1.977 56.748 54.840 -0.115 0.000 0.745 181 L CB -0.600 41.388 42.059 -0.117 0.000 0.894 181 L HN 0.346 nan 8.230 nan 0.000 0.432 182 R N -0.560 119.899 120.500 -0.068 0.000 2.081 182 R HA -0.109 4.232 4.340 0.001 0.000 0.235 182 R C 2.301 178.571 176.300 -0.050 0.000 1.131 182 R CA 1.874 57.943 56.100 -0.052 0.000 0.960 182 R CB -0.524 29.748 30.300 -0.048 0.000 0.856 182 R HN 0.406 nan 8.270 nan 0.000 0.436 183 I N 0.457 120.994 120.570 -0.057 0.000 2.361 183 I HA -0.255 3.915 4.170 0.001 0.000 0.251 183 I C 2.499 178.582 176.117 -0.056 0.000 1.133 183 I CA 1.177 62.444 61.300 -0.055 0.000 1.413 183 I CB -0.277 37.690 38.000 -0.055 0.000 1.073 183 I HN 0.214 nan 8.210 nan 0.000 0.424 184 A N 0.199 122.989 122.820 -0.050 0.000 1.898 184 A HA -0.069 4.252 4.320 0.001 0.000 0.214 184 A C 2.365 179.927 177.584 -0.036 0.000 1.183 184 A CA 1.063 53.074 52.037 -0.043 0.000 0.622 184 A CB -0.754 18.226 19.000 -0.033 0.000 0.824 184 A HN 0.192 nan 8.150 nan 0.000 0.444 185 V N 0.167 120.061 119.914 -0.034 0.000 2.407 185 V HA -0.222 3.899 4.120 0.001 0.000 0.248 185 V C 3.008 179.086 176.094 -0.026 0.000 1.055 185 V CA 1.772 64.057 62.300 -0.025 0.000 1.049 185 V CB -1.228 30.581 31.823 -0.024 0.000 0.662 185 V HN 0.590 nan 8.190 nan 0.000 0.455 186 A N 0.275 123.074 122.820 -0.034 0.000 1.877 186 A HA -0.124 4.197 4.320 0.001 0.000 0.216 186 A C 2.449 180.011 177.584 -0.037 0.000 1.186 186 A CA 2.096 54.112 52.037 -0.034 0.000 0.620 186 A CB -0.830 18.146 19.000 -0.039 0.000 0.822 186 A HN 0.564 nan 8.150 nan 0.000 0.443 187 A N -0.637 122.153 122.820 -0.050 0.000 1.933 187 A HA -0.026 4.295 4.320 0.001 0.000 0.218 187 A C 2.061 179.622 177.584 -0.037 0.000 1.175 187 A CA 1.515 53.517 52.037 -0.058 0.000 0.628 187 A CB -0.458 18.485 19.000 -0.094 0.000 0.814 187 A HN 0.397 nan 8.150 nan 0.000 0.444 188 L N -0.238 120.970 121.223 -0.026 0.000 2.046 188 L HA -0.146 4.195 4.340 0.001 0.000 0.208 188 L C 2.659 179.524 176.870 -0.009 0.000 1.077 188 L CA 1.792 56.625 54.840 -0.011 0.000 0.747 188 L CB -1.189 40.868 42.059 -0.003 0.000 0.896 188 L HN 0.464 nan 8.230 nan 0.000 0.432 189 R N -0.586 119.907 120.500 -0.012 0.000 2.096 189 R HA -0.121 4.220 4.340 0.001 0.000 0.235 189 R C 2.201 178.495 176.300 -0.010 0.000 1.127 189 R CA 1.306 57.401 56.100 -0.009 0.000 0.968 189 R CB -0.378 29.915 30.300 -0.011 0.000 0.861 189 R HN 0.337 nan 8.270 nan 0.000 0.440 190 A N 1.513 124.324 122.820 -0.016 0.000 1.933 190 A HA -0.031 4.290 4.320 0.001 0.000 0.218 190 A C 1.548 179.127 177.584 -0.010 0.000 1.175 190 A CA 1.323 53.351 52.037 -0.015 0.000 0.628 190 A CB -0.975 18.011 19.000 -0.024 0.000 0.814 190 A HN 0.414 nan 8.150 nan 0.000 0.444 205 V N 1.311 121.226 119.914 0.003 0.000 2.343 205 V HA -0.074 4.047 4.120 0.001 0.000 0.247 205 V C 2.872 178.972 176.094 0.009 0.000 1.051 205 V CA 2.785 65.088 62.300 0.005 0.000 1.036 205 V CB -0.471 31.354 31.823 0.003 0.000 0.654 205 V HN 1.094 nan 8.190 nan 0.000 0.451 206 A N -0.036 122.788 122.820 0.008 0.000 2.276 206 A HA 0.147 4.468 4.320 0.001 0.000 0.212 206 A C 1.703 179.293 177.584 0.010 0.000 1.230 206 A CA 0.899 52.941 52.037 0.009 0.000 0.844 206 A CB -0.296 18.708 19.000 0.006 0.000 0.860 206 A HN 0.652 nan 8.150 nan 0.000 0.486 207 S N -1.308 114.399 115.700 0.012 0.000 2.952 207 S HA 0.627 5.098 4.470 0.001 0.000 0.251 207 S C -0.270 174.342 174.600 0.020 0.000 1.021 207 S CA -0.416 57.792 58.200 0.014 0.000 1.067 207 S CB -0.323 62.883 63.200 0.010 0.000 1.002 207 S HN 0.210 nan 8.310 nan 0.000 0.574 208 L N 0.757 121.994 121.223 0.024 0.000 2.469 208 L HA 0.632 4.973 4.340 0.001 0.000 0.256 208 L C -1.184 175.710 176.870 0.041 0.000 1.006 208 L CA -0.486 54.373 54.840 0.030 0.000 0.832 208 L CB 2.648 44.720 42.059 0.022 0.000 1.421 208 L HN 0.254 nan 8.230 nan 0.000 0.410 209 E N 1.212 121.444 120.200 0.054 0.000 2.241 209 E HA 0.626 4.977 4.350 0.001 0.000 0.263 209 E C -1.931 174.715 176.600 0.076 0.000 0.882 209 E CA -0.469 55.973 56.400 0.071 0.000 0.769 209 E CB 2.579 32.334 29.700 0.092 0.000 1.185 209 E HN 0.275 nan 8.360 nan 0.000 0.415 210 V N 2.205 122.159 119.914 0.066 0.000 2.789 210 V HA 0.912 5.033 4.120 0.001 0.000 0.311 210 V C -0.748 175.371 176.094 0.041 0.000 1.073 210 V CA -0.493 61.844 62.300 0.061 0.000 0.921 210 V CB 1.694 33.528 31.823 0.019 0.000 1.009 210 V HN 0.803 nan 8.190 nan 0.000 0.426 211 A N 3.294 126.153 122.820 0.064 0.000 2.604 211 A HA 0.938 5.259 4.320 0.001 0.000 0.295 211 A C -1.175 176.433 177.584 0.041 0.000 1.067 211 A CA -0.379 51.620 52.037 -0.064 0.000 0.683 211 A CB 2.074 20.918 19.000 -0.260 0.000 1.281 211 A HN 1.681 nan 8.150 nan 0.000 0.407 212 V N -1.128 118.725 119.914 -0.102 0.000 2.914 212 V HA 0.791 4.912 4.120 0.001 0.000 0.314 212 V C -0.624 175.495 176.094 0.042 0.000 1.084 212 V CA -0.858 61.465 62.300 0.038 0.000 0.963 212 V CB 1.777 33.660 31.823 0.100 0.000 1.025 212 V HN 0.792 nan 8.190 nan 0.000 0.432 213 L N 2.661 123.984 121.223 0.168 0.000 2.321 213 L HA 0.428 4.769 4.340 0.001 0.000 0.272 213 L C -0.353 176.590 176.870 0.122 0.000 1.050 213 L CA -0.198 54.765 54.840 0.205 0.000 0.893 213 L CB 0.743 42.958 42.059 0.261 0.000 1.272 213 L HN 0.807 nan 8.230 nan 0.000 0.435 214 D N 2.538 122.999 120.400 0.102 0.000 2.344 214 D HA 0.153 4.793 4.640 0.001 0.000 0.253 214 D C 1.022 177.357 176.300 0.059 0.000 1.255 214 D CA -0.035 54.010 54.000 0.075 0.000 0.894 214 D CB 1.789 42.637 40.800 0.081 0.000 1.067 214 D HN 0.527 nan 8.370 nan 0.000 0.492 215 A N 4.184 127.014 122.820 0.016 0.000 2.225 215 A HA -0.183 4.138 4.320 0.001 0.000 0.215 215 A C 1.817 179.471 177.584 0.117 0.000 1.164 215 A CA 0.839 52.899 52.037 0.039 0.000 0.710 215 A CB -0.375 18.612 19.000 -0.020 0.000 0.780 215 A HN 0.600 nan 8.150 nan 0.000 0.473 216 N N -0.629 118.144 118.700 0.120 0.000 2.336 216 N HA 0.008 4.749 4.740 0.001 0.000 0.189 216 N C 0.360 175.998 175.510 0.214 0.000 1.113 216 N CA -0.019 53.161 53.050 0.217 0.000 0.858 216 N CB 0.074 38.643 38.487 0.138 0.000 0.970 216 N HN 0.100 nan 8.380 nan 0.000 0.471 217 R N 0.683 121.252 120.500 0.115 0.000 2.390 217 R HA 0.171 4.512 4.340 0.001 0.000 0.291 217 R C -1.569 174.675 176.300 -0.094 0.000 1.070 217 R CA -1.741 54.362 56.100 0.004 0.000 1.014 217 R CB 0.445 30.762 30.300 0.029 0.000 1.007 217 R HN 0.147 nan 8.270 nan 0.000 0.466 218 P HA -0.084 nan 4.420 nan 0.000 0.215 218 P C 0.822 178.053 177.300 -0.115 0.000 1.157 218 P CA 1.402 64.239 63.100 -0.438 0.000 0.863 218 P CB 0.410 31.879 31.700 -0.384 0.000 0.787 219 R N -2.042 118.426 120.500 -0.053 0.000 2.610 219 R HA 0.228 4.569 4.340 0.001 0.000 0.171 219 R C 0.333 176.640 176.300 0.011 0.000 0.892 219 R CA -0.095 56.008 56.100 0.005 0.000 1.086 219 R CB 0.603 30.899 30.300 -0.007 0.000 1.320 219 R HN -0.110 nan 8.270 nan 0.000 0.582 220 R N 0.921 121.427 120.500 0.009 0.000 2.205 220 R HA 0.308 4.649 4.340 0.001 0.000 0.342 220 R C 0.319 176.670 176.300 0.086 0.000 1.058 220 R CA 0.167 56.293 56.100 0.043 0.000 0.904 220 R CB 1.629 31.954 30.300 0.041 0.000 1.089 220 R HN 0.323 nan 8.270 nan 0.000 0.471 221 A N 4.389 127.280 122.820 0.118 0.000 1.968 221 A HA -0.082 4.239 4.320 0.001 0.000 0.217 221 A C 0.586 178.285 177.584 0.191 0.000 1.169 221 A CA 0.413 52.533 52.037 0.138 0.000 0.638 221 A CB -0.060 19.020 19.000 0.133 0.000 0.812 221 A HN 0.635 nan 8.150 nan 0.000 0.446 222 F N 1.261 121.274 119.950 0.105 0.000 2.543 222 F HA 0.381 4.908 4.527 0.001 0.000 0.375 222 F C 0.736 176.599 175.800 0.104 0.000 1.075 222 F CA 0.296 58.375 58.000 0.132 0.000 1.225 222 F CB 0.285 39.360 39.000 0.125 0.000 1.099 222 F HN 0.069 nan 8.300 nan 0.000 0.561 223 R N 6.081 126.326 120.500 -0.426 0.000 2.564 223 R HA 0.359 4.700 4.340 0.001 0.000 0.284 223 R C -0.997 175.063 176.300 -0.400 0.000 1.031 223 R CA -0.950 55.007 56.100 -0.239 0.000 0.904 223 R CB 1.674 31.921 30.300 -0.088 0.000 1.199 223 R HN 0.727 nan 8.270 nan 0.000 0.443 224 R N 3.587 123.970 120.500 -0.195 0.000 2.297 224 R HA 0.407 4.747 4.340 0.001 0.000 0.308 224 R C -0.195 176.073 176.300 -0.053 0.000 1.029 224 R CA -0.322 55.710 56.100 -0.114 0.000 0.929 224 R CB 1.042 31.363 30.300 0.035 0.000 1.046 224 R HN 0.444 nan 8.270 nan 0.000 0.461 225 I N 3.481 124.025 120.570 -0.043 0.000 2.337 225 I HA 0.170 4.341 4.170 0.001 0.000 0.285 225 I C 0.340 176.455 176.117 -0.003 0.000 1.041 225 I CA -0.275 61.012 61.300 -0.023 0.000 1.199 225 I CB 1.205 39.184 38.000 -0.034 0.000 1.370 225 I HN 0.669 nan 8.210 nan 0.000 0.470 226 T N 1.320 115.877 114.554 0.006 0.000 2.910 226 T HA 0.813 5.164 4.350 0.001 0.000 0.287 226 T C 0.785 175.491 174.700 0.010 0.000 1.050 226 T CA -0.079 62.029 62.100 0.014 0.000 1.011 226 T CB 1.739 70.623 68.868 0.025 0.000 1.195 226 T HN 0.768 nan 8.240 nan 0.000 0.540 227 G N 1.632 110.439 108.800 0.012 0.000 2.652 227 G HA2 -0.381 3.580 3.960 0.001 0.000 0.318 227 G HA3 -0.381 3.580 3.960 0.001 0.000 0.318 227 G C 1.333 176.235 174.900 0.004 0.000 1.295 227 G CA 2.152 47.257 45.100 0.009 0.000 0.999 227 G HN 1.963 nan 8.290 nan 0.000 0.548 228 S N 0.193 115.895 115.700 0.004 0.000 2.400 228 S HA 0.115 4.586 4.470 0.001 0.000 0.232 228 S C 2.635 177.235 174.600 -0.000 0.000 1.025 228 S CA 2.273 60.474 58.200 0.002 0.000 0.993 228 S CB -0.622 62.580 63.200 0.003 0.000 0.808 228 S HN 1.946 nan 8.310 nan 0.000 0.478 229 A N 1.366 124.186 122.820 0.000 0.000 1.969 229 A HA 0.184 4.505 4.320 0.001 0.000 0.218 229 A C 2.154 179.734 177.584 -0.008 0.000 1.169 229 A CA 1.275 53.311 52.037 -0.003 0.000 0.635 229 A CB -0.610 18.389 19.000 -0.001 0.000 0.810 229 A HN 0.492 nan 8.150 nan 0.000 0.445 230 L N -0.344 120.875 121.223 -0.007 0.000 2.179 230 L HA -0.068 4.273 4.340 0.001 0.000 0.208 230 L C 2.336 179.199 176.870 -0.012 0.000 1.096 230 L CA 1.786 56.619 54.840 -0.011 0.000 0.779 230 L CB -0.609 41.446 42.059 -0.006 0.000 0.922 230 L HN 0.465 nan 8.230 nan 0.000 0.443 231 Q N -0.328 119.467 119.800 -0.008 0.000 2.050 231 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 231 Q C 2.182 178.176 176.000 -0.010 0.000 0.980 231 Q CA 1.650 57.449 55.803 -0.008 0.000 0.840 231 Q CB -0.404 28.331 28.738 -0.005 0.000 0.898 231 Q HN 0.650 nan 8.270 nan 0.000 0.424 232 A N 0.681 123.495 122.820 -0.010 0.000 2.066 232 A HA -0.069 4.252 4.320 0.001 0.000 0.218 232 A C 1.863 179.438 177.584 -0.015 0.000 1.157 232 A CA 0.652 52.683 52.037 -0.010 0.000 0.670 232 A CB -0.206 18.789 19.000 -0.007 0.000 0.804 232 A HN 0.302 nan 8.150 nan 0.000 0.453 233 L N -0.563 120.649 121.223 -0.019 0.000 2.477 233 L HA 0.222 4.563 4.340 0.001 0.000 0.220 233 L C 0.904 177.753 176.870 -0.034 0.000 1.106 233 L CA 0.444 55.267 54.840 -0.028 0.000 0.851 233 L CB -0.290 41.749 42.059 -0.033 0.000 0.994 233 L HN 0.298 nan 8.230 nan 0.000 0.462 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.341 4.340 0.001 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502