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 1y12_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVDXFIKIGD VKGESKDKTH AEEIDVLAWS WGXSQSGSXH XGGGGGAGKV DATA SEQUENCE NVQDLSFTKY IDKSTPNLXX ACSSGKHYPQ AKLTIRKAGG ENQVEYLIIT DATA SEQUENCE LKEVLVSSVS TGGSGGEDRL TENVTLNFAQ VQVDYQPQKA DGAKDGGPVK DATA SEQUENCE YGWNIRQNVQ A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 V N 0.230 120.189 119.914 0.075 0.000 2.999 3 V HA 0.437 4.556 4.120 -0.001 0.000 0.307 3 V C 0.022 176.137 176.094 0.034 0.000 1.084 3 V CA 0.103 62.467 62.300 0.107 0.000 1.155 3 V CB 0.314 32.267 31.823 0.217 0.000 0.975 3 V HN 0.762 nan 8.190 nan 0.000 0.490 7 I N 2.333 122.767 120.570 -0.227 0.000 2.533 7 I HA 0.453 4.622 4.170 -0.001 0.000 0.290 7 I C -1.370 174.590 176.117 -0.260 0.000 1.056 7 I CA -0.624 60.448 61.300 -0.380 0.000 1.057 7 I CB 1.751 39.315 38.000 -0.728 0.000 1.240 7 I HN 0.636 nan 8.210 nan 0.000 0.423 8 K N 8.267 128.524 120.400 -0.237 0.000 2.265 8 K HA 0.589 4.908 4.320 -0.001 0.000 0.267 8 K C -1.445 175.020 176.600 -0.225 0.000 0.994 8 K CA -0.528 55.651 56.287 -0.180 0.000 0.860 8 K CB 1.051 33.477 32.500 -0.124 0.000 1.099 8 K HN 0.576 nan 8.250 nan 0.000 0.448 9 I N 4.891 125.311 120.570 -0.250 0.000 2.382 9 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 9 I C 0.908 176.746 176.117 -0.466 0.000 1.007 9 I CA -0.325 60.751 61.300 -0.374 0.000 1.142 9 I CB 1.407 39.149 38.000 -0.430 0.000 1.289 9 I HN 1.040 nan 8.210 nan 0.000 0.453 10 G N 5.928 114.532 108.800 -0.327 0.000 2.652 10 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.318 10 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.318 10 G C 0.323 175.182 174.900 -0.068 0.000 1.295 10 G CA 0.510 45.548 45.100 -0.102 0.000 0.999 10 G HN 0.656 nan 8.290 nan 0.000 0.548 11 D N 0.486 120.887 120.400 0.002 0.000 2.463 11 D HA 0.311 4.950 4.640 -0.001 0.000 0.224 11 D C 0.749 177.045 176.300 -0.007 0.000 1.174 11 D CA 0.006 54.004 54.000 -0.003 0.000 0.829 11 D CB 0.612 41.426 40.800 0.023 0.000 0.993 11 D HN 0.298 nan 8.370 nan 0.000 0.497 12 V N 1.920 121.804 119.914 -0.050 0.000 2.585 12 V HA -0.011 4.108 4.120 -0.001 0.000 0.296 12 V C 0.720 176.795 176.094 -0.031 0.000 1.035 12 V CA -0.030 62.250 62.300 -0.033 0.000 1.084 12 V CB 0.810 32.578 31.823 -0.092 0.000 0.953 12 V HN -0.103 nan 8.190 nan 0.000 0.483 13 K N 4.234 124.633 120.400 -0.001 0.000 2.211 13 K HA 0.533 4.852 4.320 -0.001 0.000 0.275 13 K C 0.383 176.994 176.600 0.019 0.000 1.024 13 K CA -0.013 56.276 56.287 0.004 0.000 0.887 13 K CB 1.602 34.107 32.500 0.009 0.000 1.084 13 K HN 0.831 nan 8.250 nan 0.000 0.463 14 G N 1.154 109.968 108.800 0.024 0.000 2.671 14 G HA2 0.252 4.211 3.960 -0.001 0.000 0.275 14 G HA3 0.252 4.211 3.960 -0.001 0.000 0.275 14 G C -0.242 174.690 174.900 0.053 0.000 1.368 14 G CA -0.427 44.704 45.100 0.051 0.000 1.044 14 G HN 0.563 nan 8.290 nan 0.000 0.543 15 E N -0.345 119.900 120.200 0.076 0.000 2.569 15 E HA 0.180 4.529 4.350 -0.001 0.000 0.205 15 E C 0.454 177.103 176.600 0.081 0.000 1.006 15 E CA -0.206 56.232 56.400 0.065 0.000 0.985 15 E CB 0.872 30.605 29.700 0.056 0.000 1.060 15 E HN 0.258 nan 8.360 nan 0.000 0.460 16 S N 1.274 117.038 115.700 0.107 0.000 2.558 16 S HA -0.028 4.441 4.470 -0.001 0.000 0.293 16 S C 0.902 175.548 174.600 0.077 0.000 1.292 16 S CA 0.297 58.580 58.200 0.137 0.000 1.063 16 S CB 0.390 63.701 63.200 0.185 0.000 0.831 16 S HN 0.170 nan 8.310 nan 0.000 0.499 17 K N 2.768 123.220 120.400 0.087 0.000 2.399 17 K HA 0.104 4.423 4.320 -0.001 0.000 0.204 17 K C -0.160 176.459 176.600 0.032 0.000 1.023 17 K CA -0.238 56.075 56.287 0.045 0.000 1.127 17 K CB 0.058 32.583 32.500 0.041 0.000 0.856 17 K HN 0.642 nan 8.250 nan 0.000 0.514 18 D N 2.168 122.590 120.400 0.037 0.000 2.472 18 D HA -0.061 4.578 4.640 -0.001 0.000 0.237 18 D C 1.177 177.413 176.300 -0.106 0.000 1.141 18 D CA 0.449 54.433 54.000 -0.026 0.000 0.875 18 D CB 1.033 41.707 40.800 -0.210 0.000 1.192 18 D HN -0.099 nan 8.370 nan 0.000 0.450 19 K N 1.314 121.660 120.400 -0.090 0.000 2.063 19 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 19 K C 1.357 177.842 176.600 -0.190 0.000 1.048 19 K CA 1.548 57.770 56.287 -0.107 0.000 0.928 19 K CB 0.112 32.569 32.500 -0.072 0.000 0.713 19 K HN 0.518 nan 8.250 nan 0.000 0.442 20 T N -0.498 113.874 114.554 -0.303 0.000 2.901 20 T HA -0.002 4.347 4.350 -0.001 0.000 0.252 20 T C 0.920 175.224 174.700 -0.660 0.000 1.035 20 T CA 0.698 62.495 62.100 -0.505 0.000 1.142 20 T CB -0.068 68.381 68.868 -0.699 0.000 0.869 20 T HN 0.278 nan 8.240 nan 0.000 0.442 21 H N 1.063 119.859 119.070 -0.456 0.000 2.524 21 H HA 0.612 5.167 4.556 -0.001 0.000 0.299 21 H C 0.657 175.798 175.328 -0.313 0.000 1.074 21 H CA -0.610 55.142 56.048 -0.493 0.000 1.115 21 H CB -0.544 28.635 29.762 -0.972 0.000 1.522 21 H HN 0.288 nan 8.280 nan 0.000 0.543 22 A N 1.490 124.216 122.820 -0.156 0.000 2.565 22 A HA -0.021 4.298 4.320 -0.001 0.000 0.237 22 A C 0.854 178.412 177.584 -0.044 0.000 1.053 22 A CA 0.281 52.273 52.037 -0.074 0.000 0.755 22 A CB 0.196 19.154 19.000 -0.071 0.000 0.980 22 A HN 0.584 nan 8.150 nan 0.000 0.506 23 E N -0.340 119.855 120.200 -0.009 0.000 3.801 23 E HA -0.175 4.175 4.350 -0.001 0.000 0.319 23 E C 0.221 176.823 176.600 0.003 0.000 0.784 23 E CA 1.726 58.127 56.400 0.000 0.000 1.183 23 E CB -1.767 27.925 29.700 -0.012 0.000 1.601 23 E HN 0.952 nan 8.360 nan 0.000 0.441 24 E N -0.144 120.063 120.200 0.011 0.000 2.849 24 E HA 0.532 4.882 4.350 -0.001 0.000 0.257 24 E C 0.578 177.213 176.600 0.059 0.000 1.306 24 E CA -0.679 55.730 56.400 0.015 0.000 1.058 24 E CB 0.659 30.367 29.700 0.013 0.000 1.249 24 E HN 0.003 nan 8.360 nan 0.000 0.638 25 I N 1.490 122.088 120.570 0.048 0.000 2.359 25 I HA 0.101 4.270 4.170 -0.001 0.000 0.294 25 I C -0.498 175.692 176.117 0.121 0.000 0.987 25 I CA -0.571 60.780 61.300 0.086 0.000 1.225 25 I CB 1.181 39.218 38.000 0.061 0.000 1.366 25 I HN 0.201 nan 8.210 nan 0.000 0.466 26 D N 5.977 126.483 120.400 0.177 0.000 2.417 26 D HA 0.116 4.755 4.640 -0.001 0.000 0.250 26 D C -0.329 175.988 176.300 0.028 0.000 1.166 26 D CA 0.164 54.242 54.000 0.130 0.000 0.881 26 D CB 1.497 42.425 40.800 0.213 0.000 1.164 26 D HN 0.037 nan 8.370 nan 0.000 0.467 27 V N 4.428 124.283 119.914 -0.097 0.000 2.383 27 V HA 0.113 4.233 4.120 -0.001 0.000 0.275 27 V C 1.425 177.490 176.094 -0.047 0.000 1.036 27 V CA -0.354 61.920 62.300 -0.044 0.000 0.889 27 V CB 1.465 33.204 31.823 -0.140 0.000 0.985 27 V HN 0.459 nan 8.190 nan 0.000 0.459 28 L N 3.867 125.077 121.223 -0.022 0.000 2.354 28 L HA 0.529 4.869 4.340 -0.001 0.000 0.212 28 L C 0.864 177.746 176.870 0.018 0.000 1.091 28 L CA 0.810 55.610 54.840 -0.067 0.000 0.828 28 L CB 0.103 42.042 42.059 -0.200 0.000 0.973 28 L HN 0.750 nan 8.230 nan 0.000 0.461 29 A N -0.480 122.402 122.820 0.104 0.000 2.605 29 A HA 0.594 4.913 4.320 -0.001 0.000 0.294 29 A C -2.213 175.551 177.584 0.300 0.000 1.062 29 A CA -0.547 51.568 52.037 0.131 0.000 0.682 29 A CB 1.131 20.151 19.000 0.034 0.000 1.278 29 A HN 0.194 nan 8.150 nan 0.000 0.410 30 W N 0.412 121.751 121.300 0.065 0.000 3.137 30 W HA 0.782 5.441 4.660 -0.001 0.000 0.324 30 W C -0.987 175.602 176.519 0.116 0.000 1.253 30 W CA -0.328 57.087 57.345 0.116 0.000 1.183 30 W CB 0.940 30.462 29.460 0.103 0.000 1.424 30 W HN 1.572 nan 8.180 nan 0.000 0.566 31 S N 0.647 116.501 115.700 0.258 0.000 2.537 31 S HA 0.794 5.263 4.470 -0.001 0.000 0.270 31 S C -2.013 172.846 174.600 0.433 0.000 1.142 31 S CA -0.413 57.832 58.200 0.076 0.000 0.870 31 S CB 2.833 66.034 63.200 0.002 0.000 1.112 31 S HN 0.912 nan 8.310 nan 0.000 0.466 32 W N 0.716 122.083 121.300 0.112 0.000 3.153 32 W HA 0.710 5.370 4.660 -0.001 0.000 0.316 32 W C -0.690 175.898 176.519 0.115 0.000 1.255 32 W CA 0.400 57.876 57.345 0.217 0.000 1.192 32 W CB 1.071 30.780 29.460 0.415 0.000 1.400 32 W HN 1.406 nan 8.180 nan 0.000 0.568 36 Q N 0.896 120.620 119.800 -0.126 0.000 2.321 36 Q HA 0.696 5.035 4.340 -0.001 0.000 0.270 36 Q C 0.356 176.302 176.000 -0.090 0.000 1.032 36 Q CA -0.027 55.709 55.803 -0.112 0.000 0.784 36 Q CB 1.990 30.651 28.738 -0.128 0.000 1.264 36 Q HN 0.978 nan 8.270 nan 0.000 0.448 37 S N 1.611 117.269 115.700 -0.070 0.000 2.558 37 S HA 0.245 4.714 4.470 -0.001 0.000 0.217 37 S C 0.931 175.493 174.600 -0.065 0.000 0.975 37 S CA -0.050 58.113 58.200 -0.062 0.000 0.912 37 S CB -0.187 62.987 63.200 -0.043 0.000 0.776 37 S HN 0.730 nan 8.310 nan 0.000 0.526 38 G N 1.037 109.798 108.800 -0.064 0.000 2.630 38 G HA2 0.408 4.367 3.960 -0.001 0.000 0.236 38 G HA3 0.408 4.367 3.960 -0.001 0.000 0.236 38 G C -0.295 174.549 174.900 -0.094 0.000 1.248 38 G CA 0.130 45.192 45.100 -0.063 0.000 0.844 38 G HN 0.479 nan 8.290 nan 0.000 0.588 44 G N -1.546 107.263 108.800 0.014 0.000 2.168 44 G HA2 0.288 4.247 3.960 -0.001 0.000 0.263 44 G HA3 0.288 4.247 3.960 -0.001 0.000 0.263 44 G C 1.929 176.836 174.900 0.012 0.000 0.977 44 G CA 1.406 46.514 45.100 0.012 0.000 0.659 44 G HN 2.841 nan 8.290 nan 0.000 0.533 45 G N -2.042 106.766 108.800 0.012 0.000 2.176 45 G HA2 0.245 4.205 3.960 -0.001 0.000 0.232 45 G HA3 0.245 4.205 3.960 -0.001 0.000 0.232 45 G C 1.283 176.190 174.900 0.012 0.000 0.986 45 G CA 0.935 46.042 45.100 0.012 0.000 0.643 45 G HN 2.066 nan 8.290 nan 0.000 0.522 46 G N -1.712 107.095 108.800 0.012 0.000 2.557 46 G HA2 0.632 4.591 3.960 -0.001 0.000 0.302 46 G HA3 0.632 4.591 3.960 -0.001 0.000 0.302 46 G C 1.267 176.172 174.900 0.007 0.000 1.311 46 G CA 0.714 45.820 45.100 0.010 0.000 1.030 46 G HN 1.832 nan 8.290 nan 0.000 0.509 47 G N -2.054 106.748 108.800 0.003 0.000 2.137 47 G HA2 0.201 4.160 3.960 -0.001 0.000 0.237 47 G HA3 0.201 4.160 3.960 -0.001 0.000 0.237 47 G C 0.611 175.504 174.900 -0.012 0.000 1.002 47 G CA 0.542 45.639 45.100 -0.006 0.000 0.702 47 G HN 1.837 nan 8.290 nan 0.000 0.515 48 A N -0.485 122.333 122.820 -0.003 0.000 2.483 48 A HA 0.734 5.053 4.320 -0.001 0.000 0.238 48 A C 1.159 178.741 177.584 -0.004 0.000 1.070 48 A CA 1.437 53.474 52.037 0.000 0.000 0.770 48 A CB 0.649 19.656 19.000 0.012 0.000 1.008 48 A HN 1.887 nan 8.150 nan 0.000 0.497 49 G N 0.660 109.456 108.800 -0.006 0.000 3.222 49 G HA2 0.681 4.641 3.960 -0.001 0.000 0.263 49 G HA3 0.681 4.641 3.960 -0.001 0.000 0.263 49 G C -0.907 173.997 174.900 0.007 0.000 1.312 49 G CA -0.479 44.616 45.100 -0.009 0.000 0.934 49 G HN 0.948 nan 8.290 nan 0.000 0.577 50 K N -0.727 119.674 120.400 0.001 0.000 2.435 50 K HA 0.672 4.991 4.320 -0.001 0.000 0.251 50 K C -1.331 175.261 176.600 -0.012 0.000 0.954 50 K CA -0.788 55.512 56.287 0.022 0.000 0.820 50 K CB 1.974 34.498 32.500 0.039 0.000 1.292 50 K HN 0.537 nan 8.250 nan 0.000 0.436 51 V N 1.593 121.499 119.914 -0.013 0.000 2.649 51 V HA 0.228 4.347 4.120 -0.001 0.000 0.292 51 V C -0.365 175.714 176.094 -0.024 0.000 1.055 51 V CA -0.520 61.733 62.300 -0.079 0.000 1.023 51 V CB 0.891 32.579 31.823 -0.225 0.000 0.992 51 V HN 0.919 nan 8.190 nan 0.000 0.480 52 N N 5.137 123.805 118.700 -0.052 0.000 2.443 52 N HA 0.351 5.090 4.740 -0.001 0.000 0.269 52 N C -1.370 174.115 175.510 -0.041 0.000 0.985 52 N CA -0.434 52.601 53.050 -0.025 0.000 0.921 52 N CB 1.899 40.367 38.487 -0.032 0.000 1.195 52 N HN 0.447 nan 8.380 nan 0.000 0.492 53 V N 3.572 123.496 119.914 0.018 0.000 2.407 53 V HA 0.224 4.343 4.120 -0.001 0.000 0.278 53 V C 0.376 176.519 176.094 0.082 0.000 1.037 53 V CA -0.614 61.726 62.300 0.066 0.000 0.900 53 V CB 1.355 33.325 31.823 0.245 0.000 0.983 53 V HN 0.636 nan 8.190 nan 0.000 0.459 54 Q N 2.093 121.946 119.800 0.089 0.000 2.368 54 Q HA 0.246 4.585 4.340 -0.001 0.000 0.237 54 Q C -0.473 175.727 176.000 0.334 0.000 0.987 54 Q CA -0.637 55.253 55.803 0.146 0.000 0.896 54 Q CB 0.639 29.432 28.738 0.091 0.000 1.241 54 Q HN 0.632 nan 8.270 nan 0.000 0.485 55 D N 0.721 121.245 120.400 0.207 0.000 2.390 55 D HA 0.061 4.700 4.640 -0.001 0.000 0.236 55 D C -0.769 175.843 176.300 0.521 0.000 1.189 55 D CA 0.103 54.250 54.000 0.246 0.000 0.887 55 D CB 0.448 41.342 40.800 0.156 0.000 1.198 55 D HN 0.278 nan 8.370 nan 0.000 0.444 56 L N 1.003 122.546 121.223 0.534 0.000 2.276 56 L HA 0.285 4.624 4.340 -0.001 0.000 0.286 56 L C -0.518 176.582 176.870 0.383 0.000 1.061 56 L CA -0.148 54.955 54.840 0.439 0.000 0.807 56 L CB 0.674 42.814 42.059 0.135 0.000 1.177 56 L HN 0.181 nan 8.230 nan 0.000 0.429 57 S N 5.270 121.199 115.700 0.382 0.000 2.475 57 S HA 0.707 5.176 4.470 -0.001 0.000 0.298 57 S C -0.784 174.046 174.600 0.383 0.000 1.119 57 S CA -0.455 57.910 58.200 0.273 0.000 1.085 57 S CB 1.151 64.458 63.200 0.179 0.000 1.028 57 S HN 0.507 nan 8.310 nan 0.000 0.489 58 F N -0.883 119.148 119.950 0.135 0.000 2.645 58 F HA 0.783 5.309 4.527 -0.001 0.000 0.310 58 F C -0.742 175.092 175.800 0.058 0.000 1.102 58 F CA -0.839 57.237 58.000 0.126 0.000 0.952 58 F CB 1.008 40.066 39.000 0.096 0.000 1.326 58 F HN 0.313 nan 8.300 nan 0.000 0.456 59 T N 2.191 116.819 114.554 0.123 0.000 2.823 59 T HA 0.576 4.925 4.350 -0.001 0.000 0.279 59 T C -0.943 173.795 174.700 0.062 0.000 0.998 59 T CA -0.874 61.211 62.100 -0.024 0.000 0.994 59 T CB 1.482 70.333 68.868 -0.028 0.000 0.960 59 T HN 0.846 nan 8.240 nan 0.000 0.448 60 K N 1.032 121.414 120.400 -0.030 0.000 2.480 60 K HA 0.577 4.896 4.320 -0.001 0.000 0.258 60 K C -1.495 175.058 176.600 -0.077 0.000 0.990 60 K CA -1.075 55.220 56.287 0.014 0.000 0.857 60 K CB 1.087 33.712 32.500 0.209 0.000 1.384 60 K HN 0.299 nan 8.250 nan 0.000 0.446 61 Y N 1.165 121.511 120.300 0.077 0.000 2.336 61 Y HA 0.208 4.757 4.550 -0.001 0.000 0.331 61 Y C 0.819 176.748 175.900 0.049 0.000 1.211 61 Y CA -0.556 57.575 58.100 0.053 0.000 1.346 61 Y CB 0.476 38.967 38.460 0.052 0.000 1.271 61 Y HN 0.351 nan 8.280 nan 0.000 0.538 62 I N 4.916 125.611 120.570 0.209 0.000 2.741 62 I HA -0.060 4.110 4.170 -0.001 0.000 0.288 62 I C -0.068 176.125 176.117 0.127 0.000 1.192 62 I CA 0.722 62.098 61.300 0.127 0.000 1.426 62 I CB -0.090 37.963 38.000 0.089 0.000 1.367 62 I HN 0.713 nan 8.210 nan 0.000 0.563 63 D N 5.418 125.881 120.400 0.105 0.000 2.921 63 D HA 0.114 4.753 4.640 -0.001 0.000 0.329 63 D C 0.261 176.601 176.300 0.068 0.000 1.293 63 D CA -0.849 53.204 54.000 0.088 0.000 0.964 63 D CB 0.454 41.321 40.800 0.111 0.000 1.435 63 D HN 0.441 nan 8.370 nan 0.000 0.548 64 K N -0.452 119.982 120.400 0.057 0.000 2.442 64 K HA -0.079 4.240 4.320 -0.001 0.000 0.198 64 K C 1.304 177.934 176.600 0.051 0.000 1.044 64 K CA 1.625 57.940 56.287 0.047 0.000 0.948 64 K CB -0.306 32.216 32.500 0.036 0.000 0.762 64 K HN 0.295 nan 8.250 nan 0.000 0.472 65 S N 0.162 115.900 115.700 0.062 0.000 2.461 65 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 65 S C 1.714 176.358 174.600 0.073 0.000 1.005 65 S CA 0.916 59.154 58.200 0.064 0.000 0.942 65 S CB -0.422 62.819 63.200 0.068 0.000 0.776 65 S HN 0.320 nan 8.310 nan 0.000 0.514 66 T N 3.845 118.441 114.554 0.070 0.000 2.635 66 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 66 T C -0.564 174.172 174.700 0.059 0.000 1.040 66 T CA 1.992 64.130 62.100 0.063 0.000 1.156 66 T CB -1.608 67.293 68.868 0.055 0.000 0.863 66 T HN 0.463 nan 8.240 nan 0.000 0.430 67 P HA 0.013 nan 4.420 nan 0.000 0.218 67 P C 0.943 178.281 177.300 0.062 0.000 1.149 67 P CA 0.998 64.128 63.100 0.050 0.000 0.817 67 P CB -0.187 31.538 31.700 0.041 0.000 0.785 68 N N -0.936 117.810 118.700 0.077 0.000 2.142 68 N HA -0.048 4.691 4.740 -0.001 0.000 0.186 68 N C 0.782 176.381 175.510 0.148 0.000 1.023 68 N CA 0.296 53.410 53.050 0.107 0.000 0.852 68 N CB -0.421 38.135 38.487 0.115 0.000 0.998 68 N HN 0.079 nan 8.380 nan 0.000 0.424 73 C N 1.106 120.450 119.300 0.072 0.000 2.413 73 C HA -0.039 4.420 4.460 -0.001 0.000 0.276 73 C C 2.890 177.903 174.990 0.037 0.000 1.236 73 C CA 2.495 61.549 59.018 0.061 0.000 1.735 73 C CB -1.045 26.731 27.740 0.059 0.000 2.031 73 C HN 0.604 nan 8.230 nan 0.000 0.474 74 S N 0.945 116.662 115.700 0.029 0.000 2.368 74 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 74 S C 2.035 176.642 174.600 0.011 0.000 1.029 74 S CA 1.703 59.915 58.200 0.019 0.000 0.988 74 S CB -0.445 62.766 63.200 0.017 0.000 0.838 74 S HN 0.922 nan 8.310 nan 0.000 0.462 75 S N 0.631 116.333 115.700 0.003 0.000 2.436 75 S HA 0.261 4.731 4.470 -0.001 0.000 0.228 75 S C 1.694 176.291 174.600 -0.006 0.000 1.014 75 S CA 0.808 59.003 58.200 -0.009 0.000 0.950 75 S CB -0.517 62.666 63.200 -0.027 0.000 0.784 75 S HN 0.848 nan 8.310 nan 0.000 0.504 76 G N 1.251 110.053 108.800 0.002 0.000 2.148 76 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 76 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 76 G C -0.134 174.777 174.900 0.019 0.000 0.981 76 G CA 0.248 45.360 45.100 0.020 0.000 0.670 76 G HN 0.598 nan 8.290 nan 0.000 0.528 77 K N 1.549 121.920 120.400 -0.049 0.000 2.276 77 K HA 0.383 4.702 4.320 -0.001 0.000 0.283 77 K C 0.739 177.215 176.600 -0.208 0.000 1.044 77 K CA -0.489 55.716 56.287 -0.136 0.000 0.944 77 K CB 0.510 32.883 32.500 -0.212 0.000 1.012 77 K HN 0.664 nan 8.250 nan 0.000 0.472 78 H N 1.248 120.214 119.070 -0.174 0.000 2.483 78 H HA 0.217 4.773 4.556 -0.001 0.000 0.338 78 H C -0.848 174.353 175.328 -0.213 0.000 1.152 78 H CA -0.602 55.361 56.048 -0.141 0.000 1.264 78 H CB 0.410 30.167 29.762 -0.009 0.000 1.510 78 H HN 0.384 nan 8.280 nan 0.000 0.530 79 Y N 0.832 121.196 120.300 0.107 0.000 2.352 79 Y HA 0.197 4.746 4.550 -0.001 0.000 0.326 79 Y C -1.390 174.568 175.900 0.097 0.000 1.166 79 Y CA -2.438 55.689 58.100 0.044 0.000 1.182 79 Y CB 1.023 39.507 38.460 0.040 0.000 1.216 79 Y HN 0.456 nan 8.280 nan 0.000 0.474 80 P HA -0.172 nan 4.420 nan 0.000 0.215 80 P C -0.424 176.947 177.300 0.118 0.000 1.153 80 P CA 1.429 64.619 63.100 0.150 0.000 0.853 80 P CB 0.412 32.165 31.700 0.088 0.000 0.788 81 Q N -1.882 117.973 119.800 0.093 0.000 2.435 81 Q HA 0.643 4.982 4.340 -0.001 0.000 0.282 81 Q C -2.073 173.903 176.000 -0.041 0.000 1.020 81 Q CA -1.030 54.780 55.803 0.011 0.000 0.820 81 Q CB 2.157 30.883 28.738 -0.021 0.000 1.436 81 Q HN -0.039 nan 8.270 nan 0.000 0.395 82 A N 2.568 125.321 122.820 -0.111 0.000 2.454 82 A HA 0.793 5.113 4.320 -0.001 0.000 0.302 82 A C -1.706 175.734 177.584 -0.240 0.000 1.079 82 A CA -0.625 51.299 52.037 -0.188 0.000 0.731 82 A CB 2.077 20.956 19.000 -0.200 0.000 1.299 82 A HN 0.542 nan 8.150 nan 0.000 0.413 83 K N 1.721 121.964 120.400 -0.261 0.000 2.578 83 K HA 0.509 4.828 4.320 -0.001 0.000 0.250 83 K C -2.079 174.316 176.600 -0.343 0.000 0.955 83 K CA -0.586 55.533 56.287 -0.279 0.000 0.825 83 K CB 1.447 33.829 32.500 -0.196 0.000 1.151 83 K HN 0.635 nan 8.250 nan 0.000 0.432 84 L N 3.543 124.509 121.223 -0.427 0.000 2.264 84 L HA 0.455 4.794 4.340 -0.001 0.000 0.289 84 L C -1.060 175.543 176.870 -0.446 0.000 1.044 84 L CA 0.463 54.995 54.840 -0.513 0.000 0.807 84 L CB 1.633 43.268 42.059 -0.707 0.000 1.192 84 L HN 0.575 nan 8.230 nan 0.000 0.425 85 T N 6.500 120.822 114.554 -0.386 0.000 2.779 85 T HA 0.588 4.937 4.350 -0.001 0.000 0.280 85 T C -0.412 174.121 174.700 -0.278 0.000 0.987 85 T CA -0.317 61.605 62.100 -0.297 0.000 0.966 85 T CB 0.986 69.691 68.868 -0.272 0.000 0.933 85 T HN 0.317 nan 8.240 nan 0.000 0.442 86 I N 3.229 123.625 120.570 -0.290 0.000 2.378 86 I HA 0.507 4.676 4.170 -0.001 0.000 0.291 86 I C 0.241 176.299 176.117 -0.099 0.000 0.992 86 I CA -0.785 60.373 61.300 -0.236 0.000 1.154 86 I CB 1.426 39.228 38.000 -0.330 0.000 1.315 86 I HN 0.508 nan 8.210 nan 0.000 0.448 87 R N 4.608 125.178 120.500 0.116 0.000 2.599 87 R HA 0.378 4.718 4.340 -0.001 0.000 0.295 87 R C -0.368 176.115 176.300 0.304 0.000 0.963 87 R CA -0.823 55.429 56.100 0.254 0.000 0.883 87 R CB 1.586 32.049 30.300 0.271 0.000 1.171 87 R HN 0.377 nan 8.270 nan 0.000 0.450 88 K N 1.895 122.472 120.400 0.294 0.000 2.469 88 K HA 0.030 4.349 4.320 -0.001 0.000 0.274 88 K C -0.098 176.561 176.600 0.099 0.000 0.983 88 K CA 0.258 56.612 56.287 0.113 0.000 0.974 88 K CB 0.568 33.058 32.500 -0.018 0.000 0.913 88 K HN 0.758 nan 8.250 nan 0.000 0.493 89 A N 0.818 123.678 122.820 0.065 0.000 2.520 89 A HA 0.388 4.707 4.320 -0.001 0.000 0.235 89 A C 1.243 178.859 177.584 0.054 0.000 1.065 89 A CA 0.986 53.060 52.037 0.062 0.000 0.764 89 A CB -0.218 18.808 19.000 0.042 0.000 1.002 89 A HN 0.882 nan 8.150 nan 0.000 0.502 90 G N -0.107 108.730 108.800 0.061 0.000 2.367 90 G HA2 0.476 4.436 3.960 -0.001 0.000 0.181 90 G HA3 0.476 4.436 3.960 -0.001 0.000 0.181 90 G C 1.228 176.161 174.900 0.056 0.000 1.000 90 G CA 0.615 45.744 45.100 0.049 0.000 0.693 90 G HN 3.027 nan 8.290 nan 0.000 0.480 91 G N -0.028 108.819 108.800 0.078 0.000 2.331 91 G HA2 0.436 4.395 3.960 -0.001 0.000 0.402 91 G HA3 0.436 4.395 3.960 -0.001 0.000 0.402 91 G C 0.536 175.482 174.900 0.077 0.000 1.275 91 G CA 0.613 45.759 45.100 0.077 0.000 1.003 91 G HN 1.093 nan 8.290 nan 0.000 0.500 92 E N -0.050 120.179 120.200 0.048 0.000 2.268 92 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 92 E C 1.387 177.993 176.600 0.011 0.000 0.995 92 E CA 1.649 58.061 56.400 0.019 0.000 0.836 92 E CB -0.248 29.432 29.700 -0.033 0.000 0.763 92 E HN 0.539 nan 8.360 nan 0.000 0.491 93 N N 0.509 119.218 118.700 0.015 0.000 2.336 93 N HA 0.002 4.741 4.740 -0.001 0.000 0.189 93 N C 0.132 175.656 175.510 0.024 0.000 1.113 93 N CA -0.213 52.843 53.050 0.010 0.000 0.858 93 N CB 0.348 38.836 38.487 0.001 0.000 0.970 93 N HN 0.078 nan 8.380 nan 0.000 0.471 94 Q N 0.706 120.532 119.800 0.043 0.000 2.492 94 Q HA 0.123 4.462 4.340 -0.001 0.000 0.238 94 Q C 0.146 176.187 176.000 0.067 0.000 1.045 94 Q CA -0.003 55.831 55.803 0.051 0.000 0.934 94 Q CB 1.111 29.888 28.738 0.066 0.000 1.276 94 Q HN -0.023 nan 8.270 nan 0.000 0.521 95 V N 1.893 121.845 119.914 0.064 0.000 2.555 95 V HA -0.019 4.101 4.120 -0.001 0.000 0.286 95 V C 0.576 176.759 176.094 0.147 0.000 1.044 95 V CA 0.096 62.441 62.300 0.074 0.000 1.026 95 V CB 0.378 32.225 31.823 0.040 0.000 0.981 95 V HN 0.611 nan 8.190 nan 0.000 0.480 96 E N 4.295 124.560 120.200 0.109 0.000 1.861 96 E HA 0.085 4.434 4.350 -0.001 0.000 0.263 96 E C 0.134 176.747 176.600 0.023 0.000 1.137 96 E CA -0.052 56.401 56.400 0.089 0.000 0.944 96 E CB 0.125 29.866 29.700 0.068 0.000 1.092 96 E HN 0.878 nan 8.360 nan 0.000 0.420 97 Y N 1.641 121.889 120.300 -0.088 0.000 2.517 97 Y HA 0.252 4.801 4.550 -0.002 0.000 0.281 97 Y C 0.192 175.965 175.900 -0.213 0.000 1.125 97 Y CA -0.385 57.579 58.100 -0.226 0.000 1.283 97 Y CB 0.405 38.703 38.460 -0.270 0.000 1.042 97 Y HN 0.241 nan 8.280 nan 0.000 0.547 98 L N 1.822 122.655 121.223 -0.649 0.000 2.441 98 L HA 0.583 4.922 4.340 -0.001 0.000 0.270 98 L C -1.640 175.048 176.870 -0.303 0.000 0.973 98 L CA -1.101 53.501 54.840 -0.396 0.000 0.842 98 L CB 1.730 43.531 42.059 -0.430 0.000 1.239 98 L HN 0.156 nan 8.230 nan 0.000 0.406 99 I N 6.257 126.717 120.570 -0.183 0.000 2.447 99 I HA 0.460 4.629 4.170 -0.001 0.000 0.287 99 I C -0.803 175.202 176.117 -0.186 0.000 1.023 99 I CA -0.459 60.724 61.300 -0.196 0.000 1.083 99 I CB 1.969 39.889 38.000 -0.134 0.000 1.245 99 I HN 0.457 nan 8.210 nan 0.000 0.434 100 I N 5.405 125.800 120.570 -0.292 0.000 2.382 100 I HA 0.334 4.503 4.170 -0.001 0.000 0.286 100 I C -0.429 175.472 176.117 -0.361 0.000 1.002 100 I CA -0.285 60.817 61.300 -0.330 0.000 1.135 100 I CB 1.854 39.563 38.000 -0.485 0.000 1.288 100 I HN 0.483 nan 8.210 nan 0.000 0.448 101 T N 7.357 121.735 114.554 -0.294 0.000 2.770 101 T HA 0.593 4.942 4.350 -0.001 0.000 0.283 101 T C -0.177 174.326 174.700 -0.328 0.000 0.988 101 T CA -0.477 61.460 62.100 -0.271 0.000 0.957 101 T CB 1.110 69.876 68.868 -0.170 0.000 0.930 101 T HN 0.275 nan 8.240 nan 0.000 0.443 102 L N 3.341 124.341 121.223 -0.372 0.000 2.317 102 L HA 0.639 4.978 4.340 -0.001 0.000 0.281 102 L C 0.198 176.977 176.870 -0.152 0.000 1.024 102 L CA -1.085 53.508 54.840 -0.412 0.000 0.810 102 L CB 1.131 42.802 42.059 -0.646 0.000 1.240 102 L HN 0.259 nan 8.230 nan 0.000 0.427 103 K N 2.587 122.966 120.400 -0.036 0.000 2.324 103 K HA 0.350 4.669 4.320 -0.001 0.000 0.253 103 K C -0.887 175.778 176.600 0.108 0.000 0.932 103 K CA -0.731 55.577 56.287 0.035 0.000 0.799 103 K CB 2.092 34.602 32.500 0.017 0.000 1.154 103 K HN 0.502 nan 8.250 nan 0.000 0.425 104 E N 0.256 120.532 120.200 0.127 0.000 2.689 104 E HA -0.126 4.224 4.350 -0.001 0.000 0.165 104 E C -0.913 175.794 176.600 0.178 0.000 1.609 104 E CA 0.391 56.873 56.400 0.136 0.000 0.674 104 E CB -1.671 28.026 29.700 -0.005 0.000 1.103 104 E HN 0.287 nan 8.360 nan 0.000 0.373 105 V N 2.807 122.883 119.914 0.269 0.000 2.384 105 V HA 0.458 4.577 4.120 -0.001 0.000 0.287 105 V C 0.380 176.673 176.094 0.331 0.000 1.020 105 V CA -0.855 61.626 62.300 0.301 0.000 0.850 105 V CB 1.676 33.660 31.823 0.269 0.000 0.987 105 V HN 0.376 nan 8.190 nan 0.000 0.436 106 L N 5.167 126.547 121.223 0.260 0.000 2.317 106 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 106 L C -0.067 176.936 176.870 0.222 0.000 1.024 106 L CA -0.128 54.838 54.840 0.210 0.000 0.810 106 L CB 2.095 44.233 42.059 0.131 0.000 1.240 106 L HN 0.466 nan 8.230 nan 0.000 0.427 107 V N 3.849 123.894 119.914 0.218 0.000 2.370 107 V HA 0.125 4.245 4.120 -0.001 0.000 0.257 107 V C 1.164 177.332 176.094 0.123 0.000 1.064 107 V CA 0.485 62.900 62.300 0.191 0.000 0.975 107 V CB 0.413 32.358 31.823 0.204 0.000 1.067 107 V HN 1.014 nan 8.190 nan 0.000 0.485 108 S N 2.725 118.491 115.700 0.110 0.000 2.470 108 S HA 0.090 4.559 4.470 -0.001 0.000 0.225 108 S C 0.736 175.367 174.600 0.052 0.000 1.006 108 S CA 0.321 58.566 58.200 0.074 0.000 0.934 108 S CB 0.086 63.328 63.200 0.069 0.000 0.778 108 S HN 0.966 nan 8.310 nan 0.000 0.517 109 S N -0.651 115.076 115.700 0.044 0.000 2.567 109 S HA 0.679 5.148 4.470 -0.001 0.000 0.270 109 S C -1.512 173.086 174.600 -0.004 0.000 1.152 109 S CA -0.812 57.399 58.200 0.020 0.000 0.835 109 S CB 1.634 64.841 63.200 0.011 0.000 1.115 109 S HN 0.294 nan 8.310 nan 0.000 0.459 110 V N 1.673 121.581 119.914 -0.010 0.000 2.623 110 V HA 0.711 4.830 4.120 -0.001 0.000 0.304 110 V C -0.743 175.335 176.094 -0.027 0.000 1.054 110 V CA -0.527 61.754 62.300 -0.032 0.000 0.882 110 V CB 1.932 33.749 31.823 -0.010 0.000 1.002 110 V HN 0.979 nan 8.190 nan 0.000 0.424 111 S N 2.761 118.434 115.700 -0.044 0.000 2.707 111 S HA 0.699 5.168 4.470 -0.001 0.000 0.312 111 S C -0.233 174.349 174.600 -0.030 0.000 1.116 111 S CA -0.465 57.717 58.200 -0.030 0.000 1.078 111 S CB 1.785 64.967 63.200 -0.030 0.000 0.997 111 S HN 0.833 nan 8.310 nan 0.000 0.477 112 T N 1.927 116.473 114.554 -0.014 0.000 2.858 112 T HA 0.952 5.301 4.350 -0.001 0.000 0.285 112 T C 0.069 174.771 174.700 0.003 0.000 1.052 112 T CA 0.327 62.424 62.100 -0.006 0.000 1.009 112 T CB 1.465 70.334 68.868 0.002 0.000 1.241 112 T HN 1.046 nan 8.240 nan 0.000 0.542 113 G N -0.750 108.057 108.800 0.011 0.000 2.350 113 G HA2 0.478 4.437 3.960 -0.001 0.000 0.282 113 G HA3 0.478 4.437 3.960 -0.001 0.000 0.282 113 G C -0.513 174.400 174.900 0.021 0.000 1.314 113 G CA 0.043 45.151 45.100 0.014 0.000 0.915 113 G HN 1.344 nan 8.290 nan 0.000 0.499 114 G N -1.570 107.242 108.800 0.020 0.000 2.576 114 G HA2 0.972 4.931 3.960 -0.001 0.000 0.290 114 G HA3 0.972 4.931 3.960 -0.001 0.000 0.290 114 G C -0.448 174.464 174.900 0.020 0.000 1.442 114 G CA 1.113 46.227 45.100 0.025 0.000 0.792 114 G HN 2.050 nan 8.290 nan 0.000 0.491 115 S N -1.566 114.147 115.700 0.022 0.000 2.929 115 S HA 0.915 5.385 4.470 -0.001 0.000 0.311 115 S C 0.836 175.447 174.600 0.020 0.000 1.213 115 S CA 0.442 58.653 58.200 0.018 0.000 0.908 115 S CB 0.841 64.051 63.200 0.015 0.000 1.287 115 S HN 2.706 nan 8.310 nan 0.000 0.594 116 G N 0.105 108.915 108.800 0.017 0.000 2.598 116 G HA2 0.225 4.184 3.960 -0.001 0.000 0.269 116 G HA3 0.225 4.184 3.960 -0.001 0.000 0.269 116 G C 1.132 176.041 174.900 0.016 0.000 1.289 116 G CA 1.438 46.549 45.100 0.017 0.000 0.926 116 G HN 2.522 nan 8.290 nan 0.000 0.567 117 G N -1.807 107.003 108.800 0.016 0.000 2.420 117 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.221 117 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.221 117 G C 0.338 175.252 174.900 0.023 0.000 1.117 117 G CA 1.196 46.307 45.100 0.018 0.000 0.657 117 G HN 1.394 nan 8.290 nan 0.000 0.512 118 E N 2.219 122.436 120.200 0.028 0.000 2.257 118 E HA 0.332 4.681 4.350 -0.001 0.000 0.278 118 E C 0.874 177.492 176.600 0.030 0.000 1.049 118 E CA 0.211 56.634 56.400 0.038 0.000 0.876 118 E CB 0.719 30.449 29.700 0.049 0.000 1.035 118 E HN 0.602 nan 8.360 nan 0.000 0.419 119 D N 3.896 124.312 120.400 0.026 0.000 2.249 119 D HA -0.086 4.553 4.640 -0.001 0.000 0.205 119 D C 0.209 176.506 176.300 -0.005 0.000 0.962 119 D CA 0.538 54.542 54.000 0.006 0.000 0.860 119 D CB 0.379 41.176 40.800 -0.004 0.000 0.955 119 D HN 0.206 nan 8.370 nan 0.000 0.505 120 R N 0.702 121.212 120.500 0.017 0.000 2.451 120 R HA 0.471 4.810 4.340 -0.001 0.000 0.307 120 R C -0.450 175.941 176.300 0.152 0.000 0.965 120 R CA -0.625 55.485 56.100 0.017 0.000 0.865 120 R CB 2.344 32.533 30.300 -0.186 0.000 1.174 120 R HN -0.008 nan 8.270 nan 0.000 0.455 121 L N 2.360 123.659 121.223 0.127 0.000 2.439 121 L HA 0.340 4.680 4.340 -0.001 0.000 0.269 121 L C 0.878 177.860 176.870 0.187 0.000 1.179 121 L CA -0.048 54.868 54.840 0.127 0.000 0.828 121 L CB 0.800 42.906 42.059 0.077 0.000 1.106 121 L HN 0.693 nan 8.230 nan 0.000 0.467 122 T N -0.893 113.728 114.554 0.112 0.000 2.930 122 T HA 0.716 5.065 4.350 -0.001 0.000 0.290 122 T C -0.766 173.940 174.700 0.011 0.000 1.052 122 T CA -0.895 61.237 62.100 0.053 0.000 1.017 122 T CB 2.459 71.312 68.868 -0.026 0.000 1.137 122 T HN 0.775 nan 8.240 nan 0.000 0.511 123 E N 0.683 120.866 120.200 -0.027 0.000 2.392 123 E HA 0.449 4.798 4.350 -0.001 0.000 0.279 123 E C -1.614 174.915 176.600 -0.119 0.000 0.964 123 E CA -1.157 55.211 56.400 -0.052 0.000 0.777 123 E CB 1.378 31.057 29.700 -0.034 0.000 1.249 123 E HN 0.457 nan 8.360 nan 0.000 0.449 124 N N 0.572 119.194 118.700 -0.131 0.000 2.399 124 N HA 0.493 5.232 4.740 -0.001 0.000 0.295 124 N C -1.164 174.187 175.510 -0.265 0.000 1.048 124 N CA -0.518 52.413 53.050 -0.199 0.000 0.886 124 N CB 2.130 40.548 38.487 -0.114 0.000 1.185 124 N HN 0.330 nan 8.380 nan 0.000 0.487 125 V N 0.640 120.261 119.914 -0.489 0.000 2.735 125 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 125 V C 0.041 175.957 176.094 -0.295 0.000 1.061 125 V CA -0.765 61.256 62.300 -0.465 0.000 0.913 125 V CB 2.011 33.364 31.823 -0.784 0.000 1.005 125 V HN 0.841 nan 8.190 nan 0.000 0.428 126 T N 2.501 117.018 114.554 -0.062 0.000 2.887 126 T HA 0.839 5.188 4.350 -0.001 0.000 0.288 126 T C -0.994 173.803 174.700 0.162 0.000 1.021 126 T CA -0.701 61.447 62.100 0.081 0.000 1.000 126 T CB 1.565 70.482 68.868 0.082 0.000 1.034 126 T HN 0.396 nan 8.240 nan 0.000 0.467 127 L N 2.904 124.279 121.223 0.253 0.000 2.362 127 L HA 0.567 4.906 4.340 -0.001 0.000 0.275 127 L C -0.086 176.979 176.870 0.325 0.000 0.998 127 L CA -0.997 54.024 54.840 0.303 0.000 0.820 127 L CB 1.937 44.197 42.059 0.335 0.000 1.270 127 L HN 0.767 nan 8.230 nan 0.000 0.415 128 N N 3.236 122.071 118.700 0.225 0.000 2.362 128 N HA 0.648 5.388 4.740 -0.001 0.000 0.298 128 N C -1.621 173.951 175.510 0.104 0.000 1.048 128 N CA -0.250 52.807 53.050 0.011 0.000 0.858 128 N CB 2.098 40.581 38.487 -0.006 0.000 1.218 128 N HN 0.433 nan 8.380 nan 0.000 0.488 129 F N -0.334 119.663 119.950 0.078 0.000 2.654 129 F HA 0.645 5.171 4.527 -0.001 0.000 0.308 129 F C 0.354 176.187 175.800 0.056 0.000 1.108 129 F CA -1.068 56.964 58.000 0.053 0.000 0.957 129 F CB 0.809 39.827 39.000 0.030 0.000 1.309 129 F HN 0.362 nan 8.300 nan 0.000 0.446 130 A N 0.319 123.264 122.820 0.209 0.000 2.021 130 A HA 0.248 4.568 4.320 -0.001 0.000 0.216 130 A C 0.410 178.106 177.584 0.186 0.000 1.163 130 A CA 0.907 53.016 52.037 0.119 0.000 0.676 130 A CB -0.185 18.837 19.000 0.037 0.000 0.818 130 A HN 0.764 nan 8.150 nan 0.000 0.453 131 Q N -1.609 118.351 119.800 0.265 0.000 2.416 131 Q HA 0.581 4.921 4.340 -0.001 0.000 0.281 131 Q C -1.846 174.272 176.000 0.197 0.000 1.067 131 Q CA -0.493 55.427 55.803 0.196 0.000 0.809 131 Q CB 2.763 31.535 28.738 0.055 0.000 1.418 131 Q HN 0.156 nan 8.270 nan 0.000 0.411 132 V N 1.444 121.447 119.914 0.148 0.000 2.841 132 V HA 0.549 4.668 4.120 -0.001 0.000 0.310 132 V C -1.835 174.217 176.094 -0.071 0.000 1.090 132 V CA -0.327 61.962 62.300 -0.018 0.000 0.930 132 V CB 2.295 34.173 31.823 0.092 0.000 1.014 132 V HN 0.806 nan 8.190 nan 0.000 0.425 133 Q N 3.909 123.639 119.800 -0.117 0.000 2.340 133 Q HA 0.727 5.066 4.340 -0.001 0.000 0.268 133 Q C -1.918 174.072 176.000 -0.016 0.000 1.031 133 Q CA -0.407 55.347 55.803 -0.082 0.000 0.804 133 Q CB 2.261 30.953 28.738 -0.077 0.000 1.286 133 Q HN 0.649 nan 8.270 nan 0.000 0.448 134 V N 4.287 124.277 119.914 0.127 0.000 2.407 134 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 134 V C -1.128 175.070 176.094 0.174 0.000 1.018 134 V CA -0.779 61.636 62.300 0.192 0.000 0.842 134 V CB 1.833 33.906 31.823 0.416 0.000 0.996 134 V HN 0.798 nan 8.190 nan 0.000 0.426 135 D N 3.803 124.262 120.400 0.099 0.000 2.425 135 D HA 0.307 4.946 4.640 -0.001 0.000 0.240 135 D C -1.017 175.360 176.300 0.129 0.000 1.080 135 D CA -0.135 53.926 54.000 0.103 0.000 0.836 135 D CB 2.202 43.023 40.800 0.035 0.000 1.125 135 D HN 0.549 nan 8.370 nan 0.000 0.525 136 Y N 1.842 122.182 120.300 0.067 0.000 2.331 136 Y HA 0.298 4.847 4.550 -0.001 0.000 0.338 136 Y C -0.464 175.495 175.900 0.099 0.000 0.992 136 Y CA -0.855 57.296 58.100 0.085 0.000 1.121 136 Y CB 1.493 40.022 38.460 0.113 0.000 1.184 136 Y HN 0.103 nan 8.280 nan 0.000 0.469 137 Q N 8.863 128.396 119.800 -0.446 0.000 2.431 137 Q HA 0.468 4.807 4.340 -0.001 0.000 0.249 137 Q C -2.826 172.938 176.000 -0.392 0.000 1.025 137 Q CA -2.640 53.005 55.803 -0.263 0.000 0.835 137 Q CB 1.202 29.865 28.738 -0.126 0.000 1.207 137 Q HN 0.382 nan 8.270 nan 0.000 0.490 138 P HA 0.113 nan 4.420 nan 0.000 0.272 138 P C -1.093 176.213 177.300 0.010 0.000 1.230 138 P CA -0.139 63.007 63.100 0.077 0.000 0.788 138 P CB 0.746 32.576 31.700 0.217 0.000 0.949 139 Q N 0.444 120.257 119.800 0.023 0.000 2.423 139 Q HA 0.376 4.715 4.340 -0.001 0.000 0.278 139 Q C -0.402 175.608 176.000 0.017 0.000 1.097 139 Q CA -1.037 54.767 55.803 0.002 0.000 0.809 139 Q CB 2.509 31.229 28.738 -0.030 0.000 1.391 139 Q HN 0.273 nan 8.270 nan 0.000 0.428 140 K N 0.130 120.537 120.400 0.011 0.000 2.132 140 K HA 0.233 4.552 4.320 -0.001 0.000 0.240 140 K C 0.987 177.590 176.600 0.005 0.000 1.036 140 K CA 0.281 56.575 56.287 0.012 0.000 0.888 140 K CB 0.304 32.810 32.500 0.010 0.000 1.071 140 K HN 0.746 nan 8.250 nan 0.000 0.502 141 A N 1.553 124.376 122.820 0.006 0.000 1.986 141 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 141 A C 1.512 179.095 177.584 -0.002 0.000 1.171 141 A CA 2.244 54.282 52.037 0.002 0.000 0.640 141 A CB -0.601 18.402 19.000 0.004 0.000 0.811 141 A HN 0.893 nan 8.150 nan 0.000 0.451 142 D N -2.436 117.963 120.400 -0.001 0.000 2.349 142 D HA 0.246 4.885 4.640 -0.001 0.000 0.224 142 D C 1.205 177.501 176.300 -0.005 0.000 1.029 142 D CA 1.146 55.144 54.000 -0.002 0.000 0.879 142 D CB -0.420 40.380 40.800 0.000 0.000 0.906 142 D HN 0.838 nan 8.370 nan 0.000 0.528 143 G N -0.177 108.618 108.800 -0.009 0.000 2.194 143 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.236 143 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.236 143 G C 0.562 175.456 174.900 -0.010 0.000 0.987 143 G CA 0.221 45.312 45.100 -0.014 0.000 0.635 143 G HN 0.800 nan 8.290 nan 0.000 0.520 144 A N 0.413 123.231 122.820 -0.004 0.000 2.406 144 A HA 0.579 4.898 4.320 -0.001 0.000 0.243 144 A C 0.728 178.311 177.584 -0.001 0.000 1.082 144 A CA 0.499 52.536 52.037 -0.001 0.000 0.786 144 A CB 0.250 19.251 19.000 0.002 0.000 1.029 144 A HN 0.459 nan 8.150 nan 0.000 0.495 145 K N 0.665 121.065 120.400 0.000 0.000 2.448 145 K HA 0.094 4.413 4.320 -0.001 0.000 0.278 145 K C -0.900 175.706 176.600 0.010 0.000 1.009 145 K CA 0.323 56.611 56.287 0.001 0.000 0.995 145 K CB 0.364 32.865 32.500 0.002 0.000 0.917 145 K HN 0.669 nan 8.250 nan 0.000 0.481 146 D N 2.272 122.683 120.400 0.018 0.000 2.460 146 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 146 D C 0.356 176.679 176.300 0.038 0.000 1.079 146 D CA 0.457 54.475 54.000 0.029 0.000 0.864 146 D CB 0.589 41.412 40.800 0.039 0.000 1.048 146 D HN 0.663 nan 8.370 nan 0.000 0.523 147 G N 2.448 111.267 108.800 0.032 0.000 2.697 147 G HA2 0.050 4.010 3.960 -0.001 0.000 0.240 147 G HA3 0.050 4.010 3.960 -0.001 0.000 0.240 147 G C 0.510 175.432 174.900 0.035 0.000 1.346 147 G CA -0.424 44.698 45.100 0.036 0.000 0.887 147 G HN 0.841 nan 8.290 nan 0.000 0.569 148 G N 0.068 108.893 108.800 0.041 0.000 2.528 148 G HA2 0.728 4.687 3.960 -0.001 0.000 0.289 148 G HA3 0.728 4.687 3.960 -0.001 0.000 0.289 148 G C -1.942 172.992 174.900 0.056 0.000 1.192 148 G CA -0.203 44.921 45.100 0.040 0.000 0.921 148 G HN 0.731 nan 8.290 nan 0.000 0.512 149 P HA 0.131 nan 4.420 nan 0.000 0.267 149 P C -0.299 177.070 177.300 0.115 0.000 1.200 149 P CA -0.201 62.945 63.100 0.077 0.000 0.772 149 P CB 0.929 32.662 31.700 0.055 0.000 0.855 150 V N 4.039 124.060 119.914 0.178 0.000 2.432 150 V HA 0.245 4.364 4.120 -0.001 0.000 0.275 150 V C 0.691 176.897 176.094 0.186 0.000 1.043 150 V CA -0.106 62.302 62.300 0.180 0.000 0.925 150 V CB 0.546 32.496 31.823 0.210 0.000 0.985 150 V HN 0.459 nan 8.190 nan 0.000 0.466 151 K N 4.022 124.519 120.400 0.161 0.000 2.259 151 K HA 0.628 4.947 4.320 -0.001 0.000 0.252 151 K C -1.537 175.207 176.600 0.240 0.000 0.936 151 K CA -0.826 55.563 56.287 0.170 0.000 0.810 151 K CB 2.526 35.093 32.500 0.112 0.000 1.143 151 K HN 0.669 nan 8.250 nan 0.000 0.427 152 Y N -0.241 120.131 120.300 0.119 0.000 2.396 152 Y HA 0.560 5.109 4.550 -0.001 0.000 0.332 152 Y C -1.068 174.935 175.900 0.172 0.000 1.034 152 Y CA -0.656 57.533 58.100 0.148 0.000 1.057 152 Y CB 1.982 40.533 38.460 0.152 0.000 1.220 152 Y HN 0.658 nan 8.280 nan 0.000 0.440 153 G N 5.115 113.680 108.800 -0.392 0.000 2.617 153 G HA2 0.447 4.406 3.960 -0.001 0.000 0.306 153 G HA3 0.447 4.406 3.960 -0.001 0.000 0.306 153 G C -2.540 172.189 174.900 -0.284 0.000 1.360 153 G CA -0.675 44.200 45.100 -0.375 0.000 0.983 153 G HN 0.656 nan 8.290 nan 0.000 0.496 154 W N 3.782 124.814 121.300 -0.447 0.000 3.042 154 W HA 0.361 5.020 4.660 -0.001 0.000 0.337 154 W C -1.355 175.148 176.519 -0.028 0.000 1.086 154 W CA -0.850 56.389 57.345 -0.176 0.000 1.236 154 W CB 2.285 31.713 29.460 -0.054 0.000 1.381 154 W HN 0.464 nan 8.180 nan 0.000 0.472 155 N N 5.542 123.932 118.700 -0.517 0.000 2.469 155 N HA 0.150 4.889 4.740 -0.001 0.000 0.239 155 N C 0.885 176.215 175.510 -0.300 0.000 1.053 155 N CA 0.101 52.965 53.050 -0.311 0.000 0.937 155 N CB 0.435 38.740 38.487 -0.303 0.000 1.163 155 N HN 0.496 nan 8.380 nan 0.000 0.509 156 I N 2.485 123.103 120.570 0.079 0.000 2.252 156 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 156 I C 2.471 178.646 176.117 0.096 0.000 1.102 156 I CA 0.677 62.122 61.300 0.242 0.000 1.385 156 I CB -0.072 38.092 38.000 0.274 0.000 1.064 156 I HN 0.506 nan 8.210 nan 0.000 0.414 157 R N 0.870 121.387 120.500 0.028 0.000 2.083 157 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 157 R C 2.015 178.301 176.300 -0.023 0.000 1.137 157 R CA 1.695 57.795 56.100 -0.000 0.000 0.951 157 R CB -0.029 30.261 30.300 -0.017 0.000 0.851 157 R HN 0.455 nan 8.270 nan 0.000 0.434 158 Q N -0.684 119.072 119.800 -0.074 0.000 2.356 158 Q HA 0.033 4.372 4.340 -0.001 0.000 0.205 158 Q C -0.191 175.739 176.000 -0.117 0.000 0.901 158 Q CA 0.012 55.758 55.803 -0.095 0.000 0.938 158 Q CB 0.547 29.210 28.738 -0.125 0.000 1.081 158 Q HN 0.286 nan 8.270 nan 0.000 0.517 159 N N 0.233 118.860 118.700 -0.121 0.000 2.738 159 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 159 N C -1.313 174.010 175.510 -0.311 0.000 1.047 159 N CA 0.825 53.859 53.050 -0.026 0.000 0.707 159 N CB -1.096 37.473 38.487 0.137 0.000 0.937 159 N HN 0.208 nan 8.380 nan 0.000 0.545 160 V N -2.627 116.744 119.914 -0.905 0.000 3.188 160 V HA 0.615 4.734 4.120 -0.001 0.000 0.305 160 V C 0.295 175.554 176.094 -1.391 0.000 1.232 160 V CA -0.828 60.898 62.300 -0.956 0.000 1.043 160 V CB 1.760 33.342 31.823 -0.403 0.000 1.068 160 V HN 0.356 nan 8.190 nan 0.000 0.439 161 Q N 2.348 121.660 119.800 -0.813 0.000 2.421 161 Q HA 0.706 5.045 4.340 -0.001 0.000 0.255 161 Q C -0.115 175.727 176.000 -0.263 0.000 1.013 161 Q CA 0.228 55.825 55.803 -0.343 0.000 0.895 161 Q CB 1.245 30.025 28.738 0.071 0.000 1.271 161 Q HN 1.641 nan 8.270 nan 0.000 0.460 162 A N 0.000 122.725 122.820 -0.158 0.000 2.254 162 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 162 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 162 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486