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 3ohk_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.294 176.300 -0.010 0.000 0.893 6 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 7 M N -1.166 118.433 119.600 -0.002 0.000 1.789 7 M HA 0.315 4.795 4.480 -0.000 0.000 0.506 7 M C 0.108 176.429 176.300 0.035 0.000 2.206 7 M CA -0.593 54.714 55.300 0.012 0.000 1.001 7 M CB -0.477 32.118 32.600 -0.008 0.000 3.823 7 M HN -0.071 nan 8.290 nan 0.000 0.887 8 K N 1.805 122.211 120.400 0.010 0.000 2.719 8 K HA -0.218 4.102 4.320 -0.000 0.000 0.134 8 K C -0.620 176.033 176.600 0.088 0.000 1.317 8 K CA 1.593 57.878 56.287 -0.003 0.000 0.867 8 K CB -1.147 31.334 32.500 -0.032 0.000 0.519 8 K HN 0.581 nan 8.250 nan 0.000 1.047 9 Y N -0.095 120.217 120.300 0.019 0.000 2.353 9 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 9 Y C 0.232 176.146 175.900 0.024 0.000 0.972 9 Y CA -1.231 56.881 58.100 0.020 0.000 1.157 9 Y CB 1.041 39.508 38.460 0.012 0.000 1.157 9 Y HN 0.348 nan 8.280 nan 0.000 0.495 10 R N 2.872 123.495 120.500 0.205 0.000 2.781 10 R HA 0.519 4.859 4.340 -0.000 0.000 0.269 10 R C -1.773 174.553 176.300 0.044 0.000 1.025 10 R CA -1.554 54.626 56.100 0.133 0.000 0.914 10 R CB 2.109 32.516 30.300 0.179 0.000 1.236 10 R HN 0.806 nan 8.270 nan 0.000 0.465 11 K N 1.645 122.053 120.400 0.013 0.000 3.387 11 K HA -0.130 4.190 4.320 -0.000 0.000 0.992 11 K C -2.002 174.568 176.600 -0.049 0.000 1.427 11 K CA 0.086 56.344 56.287 -0.049 0.000 1.165 11 K CB -0.179 32.284 32.500 -0.062 0.000 3.252 11 K HN 0.757 nan 8.250 nan 0.000 0.133 12 Q N 2.811 122.577 119.800 -0.057 0.000 2.482 12 Q HA 0.402 4.742 4.340 -0.000 0.000 0.286 12 Q C -0.891 175.076 176.000 -0.054 0.000 1.007 12 Q CA -1.242 54.537 55.803 -0.040 0.000 0.801 12 Q CB 1.332 30.071 28.738 0.002 0.000 1.455 12 Q HN 0.468 nan 8.270 nan 0.000 0.398 13 Q N 0.743 120.525 119.800 -0.030 0.000 2.523 13 Q HA -0.027 4.313 4.340 -0.000 0.000 0.283 13 Q C 0.637 176.634 176.000 -0.006 0.000 1.140 13 Q CA 0.844 56.639 55.803 -0.012 0.000 0.981 13 Q CB 0.681 29.423 28.738 0.007 0.000 1.310 13 Q HN 0.637 nan 8.270 nan 0.000 0.483 14 R N 0.498 121.029 120.500 0.053 0.000 2.054 14 R HA 0.140 4.480 4.340 -0.000 0.000 0.223 14 R C 0.100 176.523 176.300 0.204 0.000 1.176 14 R CA 0.831 57.029 56.100 0.164 0.000 0.934 14 R CB -0.442 30.022 30.300 0.274 0.000 0.828 14 R HN 0.918 nan 8.270 nan 0.000 0.441 15 G N 1.270 110.173 108.800 0.172 0.000 2.892 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 15 G C -0.726 174.291 174.900 0.194 0.000 1.244 15 G CA -0.028 45.159 45.100 0.144 0.000 0.947 15 G HN 0.389 nan 8.290 nan 0.000 0.584 16 R N 0.523 121.100 120.500 0.128 0.000 2.726 16 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 16 R C 0.792 177.168 176.300 0.127 0.000 1.097 16 R CA -0.532 55.636 56.100 0.114 0.000 1.198 16 R CB 0.142 30.477 30.300 0.059 0.000 1.114 16 R HN 0.528 nan 8.270 nan 0.000 0.550 17 L N 3.632 124.913 121.223 0.097 0.000 2.603 17 L HA 0.331 4.671 4.340 -0.000 0.000 0.242 17 L C -0.193 176.704 176.870 0.044 0.000 1.169 17 L CA -0.596 54.295 54.840 0.086 0.000 1.029 17 L CB 0.375 42.481 42.059 0.078 0.000 1.361 17 L HN 0.557 nan 8.230 nan 0.000 0.439 18 K N 0.237 120.661 120.400 0.040 0.000 2.362 18 K HA 0.496 4.816 4.320 -0.000 0.000 0.245 18 K C 0.783 177.394 176.600 0.020 0.000 1.040 18 K CA -0.722 55.580 56.287 0.025 0.000 0.961 18 K CB 0.237 32.751 32.500 0.023 0.000 1.252 18 K HN 0.305 nan 8.250 nan 0.000 0.503 19 G N 0.130 108.939 108.800 0.014 0.000 2.934 19 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.327 19 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.327 19 G C 0.588 175.494 174.900 0.010 0.000 0.225 19 G CA 0.512 45.618 45.100 0.010 0.000 1.220 19 G HN 0.683 nan 8.290 nan 0.000 0.267 20 A N 3.334 126.158 122.820 0.007 0.000 2.150 20 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 20 A C 2.083 179.666 177.584 -0.002 0.000 1.356 20 A CA 1.091 53.131 52.037 0.005 0.000 1.145 20 A CB -0.479 18.522 19.000 0.002 0.000 0.826 20 A HN 0.827 nan 8.150 nan 0.000 0.524 21 T N 0.031 114.585 114.554 0.000 0.000 3.070 21 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 21 T C 1.259 175.951 174.700 -0.014 0.000 1.175 21 T CA 1.444 63.541 62.100 -0.004 0.000 1.073 21 T CB -0.118 68.751 68.868 0.001 0.000 0.840 21 T HN 0.463 nan 8.240 nan 0.000 0.576 22 K N 0.156 120.546 120.400 -0.017 0.000 2.562 22 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 22 K C 0.888 177.464 176.600 -0.041 0.000 1.131 22 K CA -0.074 56.193 56.287 -0.033 0.000 1.059 22 K CB 1.332 33.815 32.500 -0.027 0.000 0.913 22 K HN 0.229 nan 8.250 nan 0.000 0.563 23 G N 0.440 109.222 108.800 -0.030 0.000 3.860 23 G HA2 0.374 4.334 3.960 -0.000 0.000 0.269 23 G HA3 0.374 4.334 3.960 -0.000 0.000 0.269 23 G C 0.476 175.354 174.900 -0.037 0.000 1.112 23 G CA -0.146 44.934 45.100 -0.033 0.000 1.674 23 G HN 0.180 nan 8.290 nan 0.000 0.628 24 G N 0.349 109.114 108.800 -0.058 0.000 5.364 24 G HA2 0.187 4.147 3.960 -0.000 0.000 0.220 24 G HA3 0.187 4.147 3.960 -0.000 0.000 0.220 24 G C -0.222 174.620 174.900 -0.096 0.000 0.838 24 G CA -0.506 44.561 45.100 -0.055 0.000 0.727 24 G HN 0.302 nan 8.290 nan 0.000 0.303 25 D N 0.551 120.859 120.400 -0.153 0.000 2.192 25 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 25 D C 0.291 176.479 176.300 -0.188 0.000 1.348 25 D CA 0.797 54.615 54.000 -0.303 0.000 0.938 25 D CB 0.307 40.912 40.800 -0.325 0.000 1.256 25 D HN 0.415 nan 8.370 nan 0.000 0.529 26 Y N -3.329 116.919 120.300 -0.085 0.000 2.609 26 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 26 Y C -0.643 175.267 175.900 0.017 0.000 1.058 26 Y CA -1.587 56.490 58.100 -0.039 0.000 1.055 26 Y CB 0.062 38.477 38.460 -0.075 0.000 1.292 26 Y HN 0.022 nan 8.280 nan 0.000 0.476 27 V N 1.204 121.292 119.914 0.291 0.000 2.788 27 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 27 V C 0.611 176.916 176.094 0.352 0.000 1.069 27 V CA 0.913 63.339 62.300 0.209 0.000 1.173 27 V CB 0.207 32.106 31.823 0.126 0.000 0.925 27 V HN 1.157 nan 8.190 nan 0.000 0.492 28 A N 2.538 125.534 122.820 0.293 0.000 2.010 28 A HA 0.547 4.867 4.320 -0.000 0.000 0.193 28 A C 0.511 178.265 177.584 0.283 0.000 1.659 28 A CA 0.162 52.444 52.037 0.409 0.000 1.175 28 A CB 0.192 19.510 19.000 0.528 0.000 1.301 28 A HN 0.573 nan 8.150 nan 0.000 0.448 29 F N -0.488 119.315 119.950 -0.244 0.000 2.908 29 F HA 0.654 5.181 4.527 -0.000 0.000 0.355 29 F C 1.654 177.122 175.800 -0.553 0.000 1.367 29 F CA -0.986 56.680 58.000 -0.558 0.000 1.086 29 F CB -0.846 37.452 39.000 -1.171 0.000 1.702 29 F HN 0.313 nan 8.300 nan 0.000 0.463 30 G N 0.779 109.196 108.800 -0.639 0.000 2.653 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 1.023 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 1.023 30 G C 0.304 175.154 174.900 -0.082 0.000 1.361 30 G CA 0.674 45.658 45.100 -0.192 0.000 0.889 30 G HN 0.583 nan 8.290 nan 0.000 0.517 31 D N -1.290 119.084 120.400 -0.043 0.000 2.290 31 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 31 D C 0.523 176.564 176.300 -0.432 0.000 0.967 31 D CA 1.172 55.010 54.000 -0.270 0.000 0.893 31 D CB 0.178 40.775 40.800 -0.338 0.000 1.037 31 D HN 0.399 nan 8.370 nan 0.000 0.477 32 Y N 0.069 120.431 120.300 0.103 0.000 2.487 32 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 32 Y C 0.883 176.856 175.900 0.123 0.000 1.076 32 Y CA -0.882 57.281 58.100 0.104 0.000 1.115 32 Y CB 2.246 40.769 38.460 0.105 0.000 1.235 32 Y HN -0.214 nan 8.280 nan 0.000 0.468 33 G N 1.261 110.218 108.800 0.262 0.000 2.519 33 G HA2 0.570 4.530 3.960 -0.000 0.000 0.307 33 G HA3 0.570 4.530 3.960 -0.000 0.000 0.307 33 G C -2.337 172.672 174.900 0.182 0.000 1.266 33 G CA -0.730 44.487 45.100 0.196 0.000 0.970 33 G HN 0.428 nan 8.290 nan 0.000 0.481 34 L N 2.067 123.403 121.223 0.188 0.000 2.294 34 L HA 0.679 5.019 4.340 -0.000 0.000 0.283 34 L C -0.265 176.672 176.870 0.112 0.000 1.015 34 L CA -1.020 53.925 54.840 0.175 0.000 0.831 34 L CB 1.301 43.538 42.059 0.296 0.000 1.217 34 L HN 0.397 nan 8.230 nan 0.000 0.420 35 V N 5.450 125.407 119.914 0.071 0.000 2.581 35 V HA 0.891 5.011 4.120 -0.000 0.000 0.303 35 V C 0.210 176.317 176.094 0.022 0.000 1.041 35 V CA -0.274 62.044 62.300 0.030 0.000 0.907 35 V CB 1.720 33.559 31.823 0.026 0.000 0.994 35 V HN 1.002 nan 8.190 nan 0.000 0.442 36 A N 5.481 128.302 122.820 0.002 0.000 2.425 36 A HA 0.566 4.886 4.320 -0.000 0.000 0.249 36 A C 0.487 178.072 177.584 0.001 0.000 1.084 36 A CA -0.159 51.880 52.037 0.002 0.000 0.781 36 A CB 0.465 19.460 19.000 -0.008 0.000 1.019 36 A HN 1.056 nan 8.150 nan 0.000 0.490 37 L N 0.314 121.538 121.223 0.001 0.000 2.672 37 L HA 0.232 4.572 4.340 -0.000 0.000 0.236 37 L C 0.258 177.126 176.870 -0.004 0.000 1.092 37 L CA 0.479 55.318 54.840 -0.001 0.000 0.887 37 L CB 0.166 42.224 42.059 -0.003 0.000 1.168 37 L HN 0.810 nan 8.230 nan 0.000 0.502 38 E N -0.204 119.993 120.200 -0.005 0.000 2.393 38 E HA 0.358 4.708 4.350 -0.000 0.000 0.273 38 E C -2.602 173.995 176.600 -0.004 0.000 0.918 38 E CA -2.074 54.321 56.400 -0.008 0.000 0.773 38 E CB 1.828 31.520 29.700 -0.015 0.000 1.275 38 E HN -0.222 nan 8.360 nan 0.000 0.451 39 P HA 0.399 nan 4.420 nan 0.000 0.274 39 P C -1.208 176.088 177.300 -0.006 0.000 1.231 39 P CA -0.171 62.932 63.100 0.005 0.000 0.790 39 P CB 1.131 32.832 31.700 0.002 0.000 0.951 40 A N 1.245 124.086 122.820 0.035 0.000 2.549 40 A HA 0.485 4.805 4.320 -0.000 0.000 0.291 40 A C -2.009 175.707 177.584 0.220 0.000 1.034 40 A CA -0.722 51.329 52.037 0.024 0.000 0.655 40 A CB 0.456 19.465 19.000 0.014 0.000 1.299 40 A HN 0.331 nan 8.150 nan 0.000 0.427 41 W N 1.151 122.443 121.300 -0.014 0.000 2.308 41 W HA 0.591 5.251 4.660 -0.000 0.000 0.311 41 W C -0.632 175.859 176.519 -0.046 0.000 1.088 41 W CA -1.106 56.227 57.345 -0.020 0.000 1.309 41 W CB 0.493 29.945 29.460 -0.013 0.000 1.229 41 W HN 0.385 nan 8.180 nan 0.000 0.427 42 I N 3.248 123.915 120.570 0.163 0.000 2.395 42 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 42 I C 1.058 177.198 176.117 0.039 0.000 1.023 42 I CA -0.072 61.274 61.300 0.076 0.000 1.350 42 I CB 0.984 39.014 38.000 0.051 0.000 1.409 42 I HN 0.259 nan 8.210 nan 0.000 0.507 43 T N 2.808 117.371 114.554 0.014 0.000 2.875 43 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 43 T C 1.253 175.941 174.700 -0.020 0.000 0.995 43 T CA -0.309 61.780 62.100 -0.017 0.000 1.060 43 T CB 1.626 70.463 68.868 -0.051 0.000 0.967 43 T HN 0.667 nan 8.240 nan 0.000 0.476 44 A N 2.972 125.770 122.820 -0.036 0.000 1.923 44 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 44 A C 2.453 180.023 177.584 -0.024 0.000 1.258 44 A CA 2.481 54.485 52.037 -0.055 0.000 0.670 44 A CB -1.116 17.857 19.000 -0.045 0.000 0.834 44 A HN 0.962 nan 8.150 nan 0.000 0.470 45 Q N -0.459 119.333 119.800 -0.013 0.000 2.077 45 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 45 Q C 2.014 178.012 176.000 -0.003 0.000 0.989 45 Q CA 2.146 57.944 55.803 -0.009 0.000 0.853 45 Q CB -0.738 27.993 28.738 -0.012 0.000 0.907 45 Q HN 0.896 nan 8.270 nan 0.000 0.418 46 Q N 0.484 120.286 119.800 0.004 0.000 2.020 46 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 46 Q C 2.453 178.482 176.000 0.047 0.000 0.974 46 Q CA 1.071 56.886 55.803 0.020 0.000 0.829 46 Q CB -0.184 28.573 28.738 0.031 0.000 0.894 46 Q HN 0.331 nan 8.270 nan 0.000 0.433 47 I N 0.975 121.588 120.570 0.072 0.000 2.113 47 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 47 I C 2.505 178.671 176.117 0.080 0.000 1.064 47 I CA 1.573 62.958 61.300 0.142 0.000 1.320 47 I CB -0.289 37.762 38.000 0.085 0.000 1.028 47 I HN 0.253 nan 8.210 nan 0.000 0.406 48 E N 1.259 121.474 120.200 0.025 0.000 2.058 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 48 E C 2.077 178.662 176.600 -0.025 0.000 0.997 48 E CA 1.857 58.257 56.400 0.000 0.000 0.801 48 E CB -0.263 29.433 29.700 -0.008 0.000 0.746 48 E HN 0.443 nan 8.360 nan 0.000 0.450 49 A N 0.879 123.685 122.820 -0.024 0.000 1.892 49 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 49 A C 2.489 180.020 177.584 -0.088 0.000 1.188 49 A CA 2.634 54.645 52.037 -0.043 0.000 0.631 49 A CB -1.276 17.707 19.000 -0.027 0.000 0.822 49 A HN 0.440 nan 8.150 nan 0.000 0.447 50 A N -0.596 122.154 122.820 -0.118 0.000 1.858 50 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 50 A C 2.226 179.613 177.584 -0.330 0.000 1.190 50 A CA 1.785 53.657 52.037 -0.274 0.000 0.617 50 A CB -0.635 18.096 19.000 -0.448 0.000 0.827 50 A HN 0.563 nan 8.150 nan 0.000 0.443 51 R N -0.386 119.961 120.500 -0.256 0.000 2.196 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.227 51 R C 2.204 178.412 176.300 -0.154 0.000 1.108 51 R CA 2.773 58.768 56.100 -0.174 0.000 0.884 51 R CB -0.977 29.297 30.300 -0.043 0.000 0.839 51 R HN 0.529 nan 8.270 nan 0.000 0.431 52 V N 0.731 120.584 119.914 -0.102 0.000 2.370 52 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 52 V C 2.230 178.249 176.094 -0.125 0.000 1.068 52 V CA 2.400 64.645 62.300 -0.092 0.000 1.061 52 V CB -0.921 30.867 31.823 -0.059 0.000 0.656 52 V HN 0.592 nan 8.190 nan 0.000 0.455 53 A N -0.282 122.454 122.820 -0.140 0.000 1.884 53 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 53 A C 2.282 179.748 177.584 -0.197 0.000 1.197 53 A CA 2.899 54.850 52.037 -0.143 0.000 0.637 53 A CB -0.723 18.188 19.000 -0.148 0.000 0.827 53 A HN 0.648 nan 8.150 nan 0.000 0.450 54 M N -0.879 118.557 119.600 -0.273 0.000 2.084 54 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 54 M C 2.257 178.190 176.300 -0.612 0.000 1.072 54 M CA 2.268 57.313 55.300 -0.426 0.000 1.107 54 M CB -0.416 31.969 32.600 -0.358 0.000 1.299 54 M HN 0.434 nan 8.290 nan 0.000 0.413 55 V N -0.413 119.276 119.914 -0.375 0.000 2.324 55 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 55 V C 2.201 178.166 176.094 -0.214 0.000 1.060 55 V CA 2.473 64.620 62.300 -0.255 0.000 1.042 55 V CB -0.597 31.190 31.823 -0.060 0.000 0.650 55 V HN 0.544 nan 8.190 nan 0.000 0.450 56 R N -0.519 119.883 120.500 -0.163 0.000 2.091 56 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 56 R C 2.547 178.787 176.300 -0.099 0.000 1.136 56 R CA 2.265 58.307 56.100 -0.095 0.000 0.959 56 R CB -0.915 29.344 30.300 -0.068 0.000 0.856 56 R HN 0.875 nan 8.270 nan 0.000 0.437 57 H N -0.450 118.464 119.070 -0.260 0.000 2.321 57 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 57 H C -0.179 175.102 175.328 -0.078 0.000 1.087 57 H CA 1.540 57.471 56.048 -0.196 0.000 1.319 57 H CB -0.016 29.596 29.762 -0.251 0.000 1.379 57 H HN 0.213 nan 8.280 nan 0.000 0.501 58 F N 2.304 122.163 119.950 -0.152 0.000 2.387 58 F HA 0.365 4.892 4.527 -0.000 0.000 0.332 58 F C 0.042 175.791 175.800 -0.085 0.000 1.174 58 F CA -1.576 56.309 58.000 -0.191 0.000 1.257 58 F CB -0.653 38.290 39.000 -0.095 0.000 1.569 58 F HN -0.067 nan 8.300 nan 0.000 0.554 59 R N 1.066 121.618 120.500 0.087 0.000 2.638 59 R HA 0.063 4.403 4.340 -0.000 0.000 0.268 59 R C 0.556 176.915 176.300 0.098 0.000 1.006 59 R CA -0.313 55.828 56.100 0.070 0.000 1.088 59 R CB 0.220 30.528 30.300 0.014 0.000 0.950 59 R HN 0.809 nan 8.270 nan 0.000 0.419 60 R N 1.122 121.674 120.500 0.086 0.000 3.059 60 R HA -0.197 4.143 4.340 -0.000 0.000 0.251 60 R C -0.887 175.448 176.300 0.058 0.000 0.886 60 R CA 0.830 56.966 56.100 0.060 0.000 0.634 60 R CB -1.435 28.883 30.300 0.030 0.000 1.282 60 R HN 1.012 nan 8.270 nan 0.000 0.487 61 G N 0.090 108.944 108.800 0.090 0.000 3.247 61 G HA2 0.647 4.607 3.960 -0.000 0.000 0.199 61 G HA3 0.647 4.607 3.960 -0.000 0.000 0.199 61 G C 0.493 175.316 174.900 -0.129 0.000 1.172 61 G CA -0.162 44.920 45.100 -0.031 0.000 0.844 61 G HN 0.407 nan 8.290 nan 0.000 0.619 62 G N -0.714 107.851 108.800 -0.391 0.000 3.048 62 G HA2 0.427 4.387 3.960 -0.000 0.000 0.151 62 G HA3 0.427 4.387 3.960 -0.000 0.000 0.151 62 G C -0.038 174.831 174.900 -0.052 0.000 1.803 62 G CA 0.600 45.565 45.100 -0.225 0.000 1.047 62 G HN 0.702 nan 8.290 nan 0.000 0.513 63 K N -0.939 119.462 120.400 0.003 0.000 2.468 63 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 63 K C -1.420 175.198 176.600 0.030 0.000 0.932 63 K CA -0.581 55.691 56.287 -0.026 0.000 0.794 63 K CB 1.671 34.103 32.500 -0.113 0.000 1.241 63 K HN 0.262 nan 8.250 nan 0.000 0.428 64 I N 4.832 125.367 120.570 -0.059 0.000 2.382 64 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 64 I C -1.019 175.030 176.117 -0.113 0.000 1.002 64 I CA -0.775 60.556 61.300 0.052 0.000 1.135 64 I CB 1.004 39.074 38.000 0.117 0.000 1.288 64 I HN 0.497 nan 8.210 nan 0.000 0.448 65 F N 7.167 127.204 119.950 0.145 0.000 2.371 65 F HA 0.427 4.954 4.527 0.000 0.000 0.363 65 F C 0.567 176.411 175.800 0.073 0.000 1.122 65 F CA -0.849 57.181 58.000 0.049 0.000 1.129 65 F CB 0.910 39.885 39.000 -0.042 0.000 1.173 65 F HN 0.324 nan 8.300 nan 0.000 0.489 66 I N 1.743 122.424 120.570 0.184 0.000 2.307 66 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 66 I C 0.251 176.346 176.117 -0.036 0.000 1.021 66 I CA -0.509 60.883 61.300 0.152 0.000 1.224 66 I CB 1.389 39.561 38.000 0.288 0.000 1.376 66 I HN 0.676 nan 8.210 nan 0.000 0.470 67 R N 4.718 125.112 120.500 -0.177 0.000 2.362 67 R HA 0.311 4.651 4.340 -0.000 0.000 0.227 67 R C -0.300 175.900 176.300 -0.166 0.000 0.905 67 R CA -0.071 55.913 56.100 -0.194 0.000 1.067 67 R CB 0.126 30.285 30.300 -0.235 0.000 1.078 67 R HN 0.719 nan 8.270 nan 0.000 0.516 68 I N -3.237 117.225 120.570 -0.180 0.000 2.797 68 I HA 0.526 4.696 4.170 -0.000 0.000 0.307 68 I C -0.714 175.431 176.117 0.047 0.000 1.033 68 I CA -1.290 59.956 61.300 -0.091 0.000 1.071 68 I CB 1.087 38.991 38.000 -0.160 0.000 1.255 68 I HN -0.260 nan 8.210 nan 0.000 0.445 69 F N 3.965 123.863 119.950 -0.087 0.000 2.588 69 F HA 0.624 5.151 4.527 0.000 0.000 0.318 69 F C -2.610 173.164 175.800 -0.042 0.000 1.155 69 F CA -1.932 56.033 58.000 -0.059 0.000 0.967 69 F CB 2.535 41.499 39.000 -0.061 0.000 1.236 69 F HN 0.380 nan 8.300 nan 0.000 0.455 70 P HA 0.160 nan 4.420 nan 0.000 0.268 70 P C -0.612 176.559 177.300 -0.215 0.000 1.541 70 P CA 0.118 63.025 63.100 -0.322 0.000 1.093 70 P CB 0.487 31.984 31.700 -0.339 0.000 1.551 71 D N 1.657 122.102 120.400 0.074 0.000 2.417 71 D HA 0.015 4.655 4.640 -0.000 0.000 0.207 71 D C 0.329 176.727 176.300 0.164 0.000 1.075 71 D CA 0.079 54.185 54.000 0.178 0.000 0.851 71 D CB 0.197 41.150 40.800 0.255 0.000 0.976 71 D HN 0.227 nan 8.370 nan 0.000 0.505 72 K N 1.755 122.202 120.400 0.079 0.000 2.312 72 K HA 0.287 4.607 4.320 -0.000 0.000 0.287 72 K C -2.631 173.990 176.600 0.035 0.000 1.062 72 K CA -1.746 54.534 56.287 -0.012 0.000 0.934 72 K CB 1.130 33.491 32.500 -0.232 0.000 1.027 72 K HN -0.105 nan 8.250 nan 0.000 0.478 73 P HA 0.040 nan 4.420 nan 0.000 0.279 73 P C -1.607 175.554 177.300 -0.231 0.000 1.239 73 P CA -0.196 62.721 63.100 -0.303 0.000 0.789 73 P CB 0.377 31.934 31.700 -0.239 0.000 0.933 74 Y N 2.400 122.474 120.300 -0.377 0.000 2.356 74 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 74 Y C 0.256 176.060 175.900 -0.159 0.000 0.958 74 Y CA -0.212 57.764 58.100 -0.207 0.000 1.196 74 Y CB 0.649 39.042 38.460 -0.112 0.000 1.137 74 Y HN 0.356 nan 8.280 nan 0.000 0.485 75 T N 2.795 117.064 114.554 -0.476 0.000 2.874 75 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 75 T C -0.772 173.693 174.700 -0.393 0.000 0.994 75 T CA -0.881 61.014 62.100 -0.342 0.000 1.015 75 T CB 1.718 70.444 68.868 -0.237 0.000 1.028 75 T HN 0.669 nan 8.240 nan 0.000 0.523 76 K N 0.912 121.201 120.400 -0.185 0.000 2.587 76 K HA 0.195 4.515 4.320 -0.000 0.000 0.256 76 K C -0.974 175.590 176.600 -0.060 0.000 0.974 76 K CA -0.641 55.579 56.287 -0.111 0.000 0.855 76 K CB 1.649 34.135 32.500 -0.023 0.000 1.292 76 K HN 0.639 nan 8.250 nan 0.000 0.444 77 K N 3.562 123.931 120.400 -0.051 0.000 2.436 77 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 77 K C -1.814 174.776 176.600 -0.017 0.000 0.999 77 K CA -1.288 54.980 56.287 -0.033 0.000 0.980 77 K CB 0.609 33.091 32.500 -0.029 0.000 0.919 77 K HN 0.325 nan 8.250 nan 0.000 0.484 78 P HA -0.078 nan 4.420 nan 0.000 0.221 78 P C -0.095 177.204 177.300 -0.002 0.000 1.145 78 P CA 1.095 64.192 63.100 -0.006 0.000 0.795 78 P CB 0.249 31.944 31.700 -0.007 0.000 0.775 79 L N -4.767 116.454 121.223 -0.003 0.000 1.921 79 L HA -0.058 4.282 4.340 -0.000 0.000 0.483 79 L C 0.305 177.174 176.870 -0.002 0.000 0.800 79 L CA -0.257 54.583 54.840 -0.000 0.000 1.944 79 L CB -1.145 40.916 42.059 0.002 0.000 1.338 79 L HN -0.050 nan 8.230 nan 0.000 0.424 80 E N -0.418 119.779 120.200 -0.005 0.000 4.050 80 E HA 0.624 4.974 4.350 -0.000 0.000 0.283 80 E C 0.881 177.477 176.600 -0.007 0.000 0.811 80 E CA 0.477 56.874 56.400 -0.006 0.000 1.609 80 E CB 0.260 29.956 29.700 -0.007 0.000 2.009 80 E HN -0.038 nan 8.360 nan 0.000 0.442 81 V N -1.001 118.908 119.914 -0.008 0.000 4.255 81 V HA 0.542 4.662 4.120 -0.000 0.000 0.186 81 V C -0.358 175.729 176.094 -0.011 0.000 1.068 81 V CA -0.307 61.988 62.300 -0.009 0.000 1.418 81 V CB -0.157 31.662 31.823 -0.008 0.000 1.876 81 V HN 0.410 nan 8.190 nan 0.000 0.469 82 R N 0.545 121.038 120.500 -0.012 0.000 3.321 82 R HA 0.556 4.896 4.340 -0.000 0.000 0.285 82 R C -1.378 174.913 176.300 -0.015 0.000 1.149 82 R CA -0.150 55.941 56.100 -0.015 0.000 1.191 82 R CB 0.497 30.789 30.300 -0.013 0.000 1.276 82 R HN 0.683 nan 8.270 nan 0.000 0.429 83 M N 1.283 120.873 119.600 -0.018 0.000 5.453 83 M HA 0.288 4.768 4.480 -0.000 0.000 0.640 83 M C -0.951 175.337 176.300 -0.020 0.000 2.348 83 M CA 0.876 56.166 55.300 -0.017 0.000 0.320 83 M CB 0.873 33.465 32.600 -0.014 0.000 2.625 83 M HN 1.092 nan 8.290 nan 0.000 0.689 84 G N 1.658 110.445 108.800 -0.023 0.000 2.497 84 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 84 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 84 G C -1.549 173.330 174.900 -0.034 0.000 1.288 84 G CA -0.579 44.505 45.100 -0.028 0.000 0.899 84 G HN 0.660 nan 8.290 nan 0.000 0.608 85 K N 0.202 120.578 120.400 -0.041 0.000 2.118 85 K HA 0.621 4.941 4.320 -0.000 0.000 0.264 85 K C 1.137 177.704 176.600 -0.056 0.000 1.000 85 K CA 0.201 56.458 56.287 -0.051 0.000 0.929 85 K CB 0.723 33.188 32.500 -0.058 0.000 1.021 85 K HN 1.673 nan 8.250 nan 0.000 0.463 86 G N 2.944 111.702 108.800 -0.069 0.000 2.163 86 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 86 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 86 G C 0.538 175.397 174.900 -0.070 0.000 1.148 86 G CA 0.201 45.256 45.100 -0.075 0.000 0.880 86 G HN 0.900 nan 8.290 nan 0.000 0.466 87 K N 2.090 122.458 120.400 -0.053 0.000 2.107 87 K HA -0.047 4.273 4.320 -0.000 0.000 0.211 87 K C 1.530 178.096 176.600 -0.056 0.000 1.049 87 K CA 1.911 58.172 56.287 -0.043 0.000 0.927 87 K CB -0.717 31.765 32.500 -0.030 0.000 0.714 87 K HN 2.080 nan 8.250 nan 0.000 0.452 88 G N -1.117 107.638 108.800 -0.074 0.000 2.787 88 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.685 88 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.685 88 G C -0.099 174.741 174.900 -0.099 0.000 1.437 88 G CA 0.042 45.076 45.100 -0.110 0.000 0.872 88 G HN 0.646 nan 8.290 nan 0.000 0.566 89 N N -1.941 116.678 118.700 -0.136 0.000 3.667 89 N HA -0.352 4.388 4.740 -0.000 0.000 0.216 89 N C 1.612 177.095 175.510 -0.045 0.000 0.363 89 N CA 2.954 55.908 53.050 -0.161 0.000 2.308 89 N CB -1.291 37.095 38.487 -0.169 0.000 1.474 89 N HN 2.070 nan 8.380 nan 0.000 0.359 90 V N -0.025 119.877 119.914 -0.021 0.000 0.579 90 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 90 V C 1.817 177.929 176.094 0.030 0.000 1.890 90 V CA 3.423 65.731 62.300 0.013 0.000 3.424 90 V CB -1.423 30.412 31.823 0.021 0.000 0.714 90 V HN 0.871 nan 8.190 nan 0.000 0.740 91 E N 0.743 120.972 120.200 0.048 0.000 2.460 91 E HA 0.453 4.803 4.350 -0.000 0.000 0.200 91 E C 1.210 177.831 176.600 0.034 0.000 1.011 91 E CA 1.436 57.863 56.400 0.046 0.000 0.912 91 E CB 1.166 30.895 29.700 0.049 0.000 0.953 91 E HN 1.548 nan 8.360 nan 0.000 0.494 92 G N 0.099 108.883 108.800 -0.027 0.000 3.050 92 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 92 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 92 G C -0.963 173.683 174.900 -0.422 0.000 1.521 92 G CA -0.225 44.761 45.100 -0.190 0.000 1.090 92 G HN 0.154 nan 8.290 nan 0.000 0.556 93 Y N 0.378 120.675 120.300 -0.004 0.000 2.462 93 Y HA 0.650 5.200 4.550 -0.000 0.000 0.346 93 Y C 0.679 176.526 175.900 -0.089 0.000 0.976 93 Y CA -0.364 57.709 58.100 -0.044 0.000 1.044 93 Y CB 2.215 40.626 38.460 -0.081 0.000 1.230 93 Y HN 0.913 nan 8.280 nan 0.000 0.455 94 V N -0.604 119.328 119.914 0.030 0.000 3.096 94 V HA 1.033 5.153 4.120 -0.000 0.000 0.319 94 V C -0.584 175.470 176.094 -0.066 0.000 1.103 94 V CA -1.277 60.999 62.300 -0.039 0.000 1.016 94 V CB 1.652 33.429 31.823 -0.076 0.000 1.090 94 V HN 0.939 nan 8.190 nan 0.000 0.449 95 A N 1.711 124.504 122.820 -0.045 0.000 2.332 95 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 95 A C -0.454 177.141 177.584 0.018 0.000 1.153 95 A CA -0.631 51.386 52.037 -0.034 0.000 0.764 95 A CB 1.058 20.032 19.000 -0.044 0.000 1.174 95 A HN 1.219 nan 8.150 nan 0.000 0.467 96 V N 2.382 122.299 119.914 0.005 0.000 2.599 96 V HA 0.189 4.309 4.120 -0.000 0.000 0.300 96 V C 0.106 176.253 176.094 0.087 0.000 1.034 96 V CA 0.367 62.734 62.300 0.113 0.000 1.115 96 V CB 0.947 32.820 31.823 0.084 0.000 0.934 96 V HN 0.586 nan 8.190 nan 0.000 0.485 97 V N 6.022 126.004 119.914 0.114 0.000 2.488 97 V HA 0.343 4.463 4.120 -0.000 0.000 0.293 97 V C 0.021 176.142 176.094 0.046 0.000 1.027 97 V CA -0.981 61.347 62.300 0.048 0.000 0.862 97 V CB 1.618 33.455 31.823 0.023 0.000 1.008 97 V HN 0.868 nan 8.190 nan 0.000 0.428 98 K N 5.357 125.773 120.400 0.027 0.000 2.098 98 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 98 K C -2.566 174.035 176.600 0.002 0.000 0.999 98 K CA -1.805 54.494 56.287 0.019 0.000 0.924 98 K CB 1.089 33.600 32.500 0.018 0.000 1.028 98 K HN 0.326 nan 8.250 nan 0.000 0.466 99 P HA -0.043 nan 4.420 nan 0.000 0.267 99 P C 0.432 177.727 177.300 -0.009 0.000 1.205 99 P CA 0.668 63.766 63.100 -0.004 0.000 0.765 99 P CB 0.525 32.224 31.700 -0.002 0.000 0.828 100 G N 2.308 111.101 108.800 -0.012 0.000 2.184 100 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 100 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 100 G C 0.274 175.155 174.900 -0.031 0.000 0.995 100 G CA -0.194 44.898 45.100 -0.014 0.000 0.651 100 G HN 0.749 nan 8.290 nan 0.000 0.511 101 R N 0.609 121.082 120.500 -0.045 0.000 2.539 101 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 101 R C 0.206 176.458 176.300 -0.080 0.000 1.077 101 R CA -0.154 55.901 56.100 -0.076 0.000 1.097 101 R CB 0.758 31.009 30.300 -0.082 0.000 1.018 101 R HN 0.150 nan 8.270 nan 0.000 0.483 102 V N 7.137 126.989 119.914 -0.104 0.000 2.372 102 V HA 0.067 4.187 4.120 -0.000 0.000 0.261 102 V C 1.197 177.190 176.094 -0.169 0.000 1.055 102 V CA -0.181 62.064 62.300 -0.091 0.000 0.930 102 V CB 0.657 32.438 31.823 -0.071 0.000 1.031 102 V HN 0.918 nan 8.190 nan 0.000 0.479 103 M N 3.365 122.830 119.600 -0.225 0.000 2.334 103 M HA 0.284 4.764 4.480 -0.000 0.000 0.266 103 M C -0.205 175.581 176.300 -0.856 0.000 1.082 103 M CA 1.691 56.645 55.300 -0.578 0.000 1.141 103 M CB 0.071 32.264 32.600 -0.678 0.000 1.380 103 M HN 0.442 nan 8.290 nan 0.000 0.440 104 F N 0.078 120.046 119.950 0.029 0.000 2.591 104 F HA 0.465 4.992 4.527 0.000 0.000 0.309 104 F C -0.532 175.330 175.800 0.103 0.000 1.098 104 F CA -1.072 56.968 58.000 0.066 0.000 0.937 104 F CB 1.810 40.851 39.000 0.068 0.000 1.250 104 F HN -0.124 nan 8.300 nan 0.000 0.447 105 E N 1.806 122.221 120.200 0.359 0.000 2.266 105 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 105 E C -1.398 175.487 176.600 0.475 0.000 0.879 105 E CA -1.138 55.456 56.400 0.324 0.000 0.762 105 E CB 3.232 33.024 29.700 0.153 0.000 1.199 105 E HN 0.413 nan 8.360 nan 0.000 0.422 106 V N -1.027 119.139 119.914 0.419 0.000 2.769 106 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 106 V C -0.369 175.963 176.094 0.396 0.000 1.058 106 V CA -0.764 61.805 62.300 0.449 0.000 0.952 106 V CB 1.447 33.529 31.823 0.430 0.000 1.019 106 V HN 0.774 nan 8.190 nan 0.000 0.445 107 A N 1.278 124.321 122.820 0.371 0.000 2.587 107 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 107 A C 0.538 178.195 177.584 0.122 0.000 1.087 107 A CA -0.254 51.943 52.037 0.267 0.000 0.692 107 A CB 1.255 20.498 19.000 0.405 0.000 1.291 107 A HN 2.685 nan 8.150 nan 0.000 0.407 108 G N -0.841 108.001 108.800 0.070 0.000 2.182 108 G HA2 0.169 4.129 3.960 -0.000 0.000 0.248 108 G HA3 0.169 4.129 3.960 -0.000 0.000 0.248 108 G C -0.053 174.799 174.900 -0.079 0.000 1.042 108 G CA 0.476 45.576 45.100 0.000 0.000 0.775 108 G HN 1.972 nan 8.290 nan 0.000 0.501 109 V N -1.701 118.190 119.914 -0.039 0.000 3.188 109 V HA 0.838 4.958 4.120 -0.000 0.000 0.305 109 V C 0.920 177.045 176.094 0.052 0.000 1.232 109 V CA -0.484 61.771 62.300 -0.075 0.000 1.043 109 V CB 1.220 32.898 31.823 -0.242 0.000 1.068 109 V HN 1.025 nan 8.190 nan 0.000 0.439 110 T N -1.833 112.742 114.554 0.036 0.000 2.616 110 T HA 0.088 4.438 4.350 -0.000 0.000 0.327 110 T C 0.962 175.724 174.700 0.102 0.000 1.049 110 T CA 1.018 63.161 62.100 0.072 0.000 1.022 110 T CB 0.828 69.721 68.868 0.043 0.000 1.009 110 T HN 1.001 nan 8.240 nan 0.000 0.535 111 E N 0.300 120.544 120.200 0.073 0.000 2.076 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 111 E C 2.151 178.671 176.600 -0.132 0.000 0.979 111 E CA 1.015 57.365 56.400 -0.084 0.000 0.807 111 E CB -0.136 29.555 29.700 -0.014 0.000 0.761 111 E HN 0.878 nan 8.360 nan 0.000 0.454 112 E N 0.798 120.981 120.200 -0.029 0.000 2.048 112 E HA -0.322 4.028 4.350 -0.000 0.000 0.202 112 E C 2.174 178.803 176.600 0.049 0.000 1.021 112 E CA 1.444 57.845 56.400 0.001 0.000 0.825 112 E CB -0.535 29.183 29.700 0.032 0.000 0.756 112 E HN 0.355 nan 8.360 nan 0.000 0.454 113 Q N 0.833 120.697 119.800 0.107 0.000 2.061 113 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 113 Q C 2.495 178.657 176.000 0.269 0.000 0.984 113 Q CA 1.598 57.558 55.803 0.261 0.000 0.846 113 Q CB -0.383 28.485 28.738 0.216 0.000 0.902 113 Q HN 0.451 nan 8.270 nan 0.000 0.421 114 A N 1.176 124.074 122.820 0.130 0.000 1.859 114 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 114 A C 2.116 179.688 177.584 -0.019 0.000 1.198 114 A CA 1.942 54.036 52.037 0.095 0.000 0.629 114 A CB -0.640 18.320 19.000 -0.066 0.000 0.830 114 A HN 0.244 nan 8.150 nan 0.000 0.446 115 M N -0.813 118.692 119.600 -0.159 0.000 2.308 115 M HA -0.255 4.225 4.480 -0.000 0.000 0.257 115 M C 1.954 178.204 176.300 -0.082 0.000 1.070 115 M CA 2.487 57.712 55.300 -0.125 0.000 1.080 115 M CB -0.920 31.610 32.600 -0.117 0.000 1.274 115 M HN 0.559 nan 8.290 nan 0.000 0.434 116 E N -0.678 119.473 120.200 -0.082 0.000 2.023 116 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 116 E C 1.918 178.293 176.600 -0.375 0.000 1.003 116 E CA 1.996 58.260 56.400 -0.228 0.000 0.809 116 E CB -0.599 28.932 29.700 -0.282 0.000 0.755 116 E HN 0.474 nan 8.360 nan 0.000 0.449 117 A N 0.608 123.240 122.820 -0.312 0.000 1.903 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 117 A C 2.381 179.871 177.584 -0.157 0.000 1.191 117 A CA 1.937 53.840 52.037 -0.223 0.000 0.638 117 A CB -1.014 18.019 19.000 0.055 0.000 0.823 117 A HN 0.366 nan 8.150 nan 0.000 0.451 118 L N -1.569 119.619 121.223 -0.059 0.000 2.201 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 118 L C 2.798 179.622 176.870 -0.076 0.000 1.105 118 L CA 1.478 56.293 54.840 -0.042 0.000 0.775 118 L CB -0.471 41.608 42.059 0.032 0.000 0.913 118 L HN 0.504 nan 8.230 nan 0.000 0.440 119 R N 0.599 121.043 120.500 -0.093 0.000 2.061 119 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 119 R C 2.292 178.570 176.300 -0.037 0.000 1.140 119 R CA 1.288 57.341 56.100 -0.078 0.000 0.940 119 R CB -0.012 30.258 30.300 -0.051 0.000 0.839 119 R HN 0.132 nan 8.270 nan 0.000 0.429 120 I N 1.436 121.974 120.570 -0.052 0.000 2.315 120 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 120 I C 2.467 178.562 176.117 -0.036 0.000 1.125 120 I CA 1.481 62.774 61.300 -0.011 0.000 1.392 120 I CB -1.672 36.251 38.000 -0.129 0.000 1.065 120 I HN 0.295 nan 8.210 nan 0.000 0.424 121 A N 1.067 123.814 122.820 -0.121 0.000 1.873 121 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 121 A C 2.560 180.082 177.584 -0.104 0.000 1.186 121 A CA 1.649 53.581 52.037 -0.176 0.000 0.616 121 A CB -1.360 17.457 19.000 -0.305 0.000 0.823 121 A HN 0.405 nan 8.150 nan 0.000 0.442 122 G N -1.387 107.353 108.800 -0.099 0.000 2.475 122 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 122 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 122 G C 1.463 176.283 174.900 -0.134 0.000 1.125 122 G CA 1.153 46.185 45.100 -0.113 0.000 0.755 122 G HN 0.680 nan 8.290 nan 0.000 0.565 123 H N 0.443 119.487 119.070 -0.044 0.000 2.495 123 H HA 0.041 4.597 4.556 0.000 0.000 0.287 123 H C 2.022 177.329 175.328 -0.036 0.000 1.033 123 H CA 1.107 57.132 56.048 -0.039 0.000 1.307 123 H CB 0.322 30.055 29.762 -0.049 0.000 1.401 123 H HN 0.234 nan 8.280 nan 0.000 0.555 124 K N 0.676 121.110 120.400 0.057 0.000 2.418 124 K HA 0.127 4.447 4.320 -0.000 0.000 0.195 124 K C 0.835 177.448 176.600 0.022 0.000 1.035 124 K CA 0.141 56.440 56.287 0.021 0.000 1.003 124 K CB 0.317 32.806 32.500 -0.018 0.000 0.793 124 K HN 0.229 nan 8.250 nan 0.000 0.494 125 L N 3.023 124.261 121.223 0.025 0.000 2.325 125 L HA 0.193 4.533 4.340 -0.000 0.000 0.279 125 L C -1.195 175.687 176.870 0.019 0.000 1.054 125 L CA -1.651 53.212 54.840 0.037 0.000 0.804 125 L CB 1.062 43.163 42.059 0.069 0.000 1.200 125 L HN -0.170 nan 8.230 nan 0.000 0.436 126 P HA -0.037 nan 4.420 nan 0.000 0.231 126 P C 0.155 177.453 177.300 -0.003 0.000 1.158 126 P CA 1.018 64.119 63.100 0.003 0.000 0.763 126 P CB 0.113 31.811 31.700 -0.003 0.000 0.805 127 I N -2.904 117.666 120.570 0.001 0.000 3.217 127 I HA 0.439 4.609 4.170 -0.000 0.000 0.308 127 I C 0.221 176.328 176.117 -0.016 0.000 1.091 127 I CA -1.748 59.548 61.300 -0.005 0.000 1.013 127 I CB 1.147 39.149 38.000 0.003 0.000 1.250 127 I HN -0.427 nan 8.210 nan 0.000 0.496 128 K N 1.733 122.122 120.400 -0.018 0.000 2.234 128 K HA 0.429 4.749 4.320 -0.000 0.000 0.282 128 K C -0.527 176.062 176.600 -0.018 0.000 1.039 128 K CA -0.359 55.913 56.287 -0.026 0.000 0.928 128 K CB 1.423 33.910 32.500 -0.020 0.000 1.039 128 K HN 0.791 nan 8.250 nan 0.000 0.470 129 T N -0.101 114.436 114.554 -0.028 0.000 2.926 129 T HA 0.467 4.817 4.350 -0.000 0.000 0.289 129 T C -0.664 174.032 174.700 -0.007 0.000 1.054 129 T CA -1.050 61.046 62.100 -0.007 0.000 1.015 129 T CB 1.988 70.858 68.868 0.004 0.000 1.167 129 T HN 0.369 nan 8.240 nan 0.000 0.526 130 K N 0.916 121.325 120.400 0.014 0.000 2.397 130 K HA 0.604 4.924 4.320 -0.000 0.000 0.253 130 K C -0.915 175.710 176.600 0.041 0.000 0.932 130 K CA -0.871 55.429 56.287 0.021 0.000 0.795 130 K CB 1.349 33.864 32.500 0.026 0.000 1.159 130 K HN 0.631 nan 8.250 nan 0.000 0.424 131 I N 2.774 123.368 120.570 0.040 0.000 2.577 131 I HA 0.460 4.630 4.170 -0.000 0.000 0.300 131 I C -0.346 175.828 176.117 0.095 0.000 0.990 131 I CA -1.157 60.183 61.300 0.067 0.000 1.283 131 I CB 1.677 39.700 38.000 0.038 0.000 1.411 131 I HN 0.217 nan 8.210 nan 0.000 0.515 132 V N 4.988 124.993 119.914 0.152 0.000 2.969 132 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 132 V C 0.217 176.460 176.094 0.249 0.000 1.192 132 V CA -0.441 61.958 62.300 0.165 0.000 0.962 132 V CB 2.563 34.457 31.823 0.118 0.000 1.045 132 V HN 0.752 nan 8.190 nan 0.000 0.428 133 R N 1.691 122.318 120.500 0.211 0.000 1.991 133 R HA 0.555 4.895 4.340 -0.000 0.000 0.205 133 R C 0.669 176.966 176.300 -0.006 0.000 1.356 133 R CA 0.498 56.700 56.100 0.171 0.000 1.066 133 R CB 0.348 30.761 30.300 0.188 0.000 0.854 133 R HN 0.683 nan 8.270 nan 0.000 0.487 134 R N -2.826 117.684 120.500 0.016 0.000 3.698 134 R HA -0.035 4.305 4.340 -0.000 0.000 0.262 134 R C -1.064 175.241 176.300 0.009 0.000 0.894 134 R CA -0.153 55.945 56.100 -0.004 0.000 0.755 134 R CB -0.081 30.175 30.300 -0.073 0.000 1.752 134 R HN 0.376 nan 8.270 nan 0.000 0.437 135 D N -1.367 119.026 120.400 -0.011 0.000 2.975 135 D HA -0.324 4.316 4.640 -0.000 0.000 0.168 135 D C 0.990 177.280 176.300 -0.017 0.000 1.704 135 D CA 2.169 56.157 54.000 -0.021 0.000 1.953 135 D CB -0.983 39.806 40.800 -0.018 0.000 1.364 135 D HN 0.511 nan 8.370 nan 0.000 0.409 136 A N 0.482 123.313 122.820 0.018 0.000 1.836 136 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 136 A C 1.107 178.697 177.584 0.010 0.000 1.214 136 A CA 1.640 53.695 52.037 0.030 0.000 0.636 136 A CB -0.847 18.198 19.000 0.074 0.000 0.847 136 A HN 0.387 nan 8.150 nan 0.000 0.451 137 Y N 1.402 121.678 120.300 -0.041 0.000 2.436 137 Y HA 0.419 4.969 4.550 -0.000 0.000 0.343 137 Y C -0.566 175.213 175.900 -0.201 0.000 1.008 137 Y CA -0.153 57.880 58.100 -0.112 0.000 1.241 137 Y CB 0.270 38.666 38.460 -0.107 0.000 1.153 137 Y HN 0.506 nan 8.280 nan 0.000 0.521 138 D N 2.135 122.158 120.400 -0.628 0.000 2.744 138 D HA 0.206 4.846 4.640 -0.000 0.000 0.304 138 D C -0.594 175.289 176.300 -0.695 0.000 1.179 138 D CA -0.747 52.941 54.000 -0.519 0.000 1.024 138 D CB 1.091 41.729 40.800 -0.271 0.000 1.453 138 D HN 0.499 nan 8.370 nan 0.000 0.529 139 E N -0.238 119.736 120.200 -0.377 0.000 2.651 139 E HA 0.404 4.754 4.350 -0.000 0.000 0.208 139 E C -0.551 175.941 176.600 -0.180 0.000 0.997 139 E CA -0.269 55.969 56.400 -0.271 0.000 1.020 139 E CB 0.702 30.315 29.700 -0.144 0.000 1.052 139 E HN 0.400 nan 8.360 nan 0.000 0.465 140 A N 0.445 123.155 122.820 -0.183 0.000 2.450 140 A HA 0.518 4.838 4.320 -0.000 0.000 0.281 140 A C 0.220 177.740 177.584 -0.106 0.000 1.372 140 A CA -0.233 51.730 52.037 -0.124 0.000 0.886 140 A CB 0.968 19.900 19.000 -0.112 0.000 1.462 140 A HN 0.155 nan 8.150 nan 0.000 0.514 141 Q N 0.000 119.752 119.800 -0.081 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 141 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481