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 1m5x_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YAKLIPRPDY KDIKYQVSLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGNLRKDR GDGIADYTII GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.702 174.700 0.004 0.000 1.109 6 T CA 0.000 62.101 62.100 0.002 0.000 1.349 6 T CB 0.000 68.874 68.868 0.010 0.000 0.612 7 L N 3.672 124.905 121.223 0.016 0.000 2.456 7 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 7 L C 0.602 177.492 176.870 0.034 0.000 1.124 7 L CA 0.246 55.101 54.840 0.025 0.000 0.880 7 L CB 0.381 42.468 42.059 0.047 0.000 1.192 7 L HN 0.533 nan 8.230 nan 0.000 0.463 8 Q N 6.055 125.864 119.800 0.016 0.000 2.417 8 Q HA 0.163 4.503 4.340 -0.000 0.000 0.241 8 Q C -1.675 174.338 176.000 0.022 0.000 1.008 8 Q CA -1.599 54.214 55.803 0.016 0.000 0.901 8 Q CB 0.005 28.741 28.738 -0.004 0.000 1.259 8 Q HN 0.451 nan 8.270 nan 0.000 0.489 9 P HA -0.214 nan 4.420 nan 0.000 0.215 9 P C 1.413 178.608 177.300 -0.174 0.000 1.163 9 P CA 2.390 65.503 63.100 0.020 0.000 0.894 9 P CB -0.051 31.687 31.700 0.062 0.000 0.791 10 T N -3.241 111.243 114.554 -0.117 0.000 2.915 10 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 10 T C 1.600 176.246 174.700 -0.089 0.000 1.071 10 T CA 1.067 63.089 62.100 -0.131 0.000 1.132 10 T CB -0.792 68.035 68.868 -0.069 0.000 0.878 10 T HN 0.245 nan 8.240 nan 0.000 0.479 11 E N 1.617 121.782 120.200 -0.058 0.000 2.046 11 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 11 E C 2.708 179.332 176.600 0.039 0.000 0.982 11 E CA 0.895 57.287 56.400 -0.013 0.000 0.800 11 E CB -0.344 29.343 29.700 -0.021 0.000 0.756 11 E HN 0.645 nan 8.360 nan 0.000 0.449 12 A N 1.735 124.561 122.820 0.009 0.000 1.933 12 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 12 A C 2.411 179.977 177.584 -0.030 0.000 1.175 12 A CA 1.669 53.761 52.037 0.091 0.000 0.628 12 A CB -0.635 18.520 19.000 0.258 0.000 0.814 12 A HN 0.281 nan 8.150 nan 0.000 0.444 13 A N -1.277 121.263 122.820 -0.466 0.000 1.877 13 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 13 A C 2.161 179.698 177.584 -0.079 0.000 1.186 13 A CA 1.735 53.452 52.037 -0.533 0.000 0.620 13 A CB -0.908 17.703 19.000 -0.649 0.000 0.822 13 A HN 0.758 nan 8.150 nan 0.000 0.443 14 Y N 0.525 120.761 120.300 -0.106 0.000 2.114 14 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 14 Y C 2.059 178.013 175.900 0.091 0.000 1.143 14 Y CA 1.901 59.992 58.100 -0.015 0.000 1.135 14 Y CB -0.278 38.151 38.460 -0.050 0.000 0.980 14 Y HN 0.267 nan 8.280 nan 0.000 0.499 15 I N 0.149 120.896 120.570 0.296 0.000 2.208 15 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 15 I C 2.655 178.961 176.117 0.316 0.000 1.097 15 I CA 1.255 62.754 61.300 0.333 0.000 1.363 15 I CB -0.813 37.374 38.000 0.312 0.000 1.051 15 I HN 0.390 nan 8.210 nan 0.000 0.413 16 A N 0.942 123.893 122.820 0.218 0.000 1.902 16 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 16 A C 2.445 180.092 177.584 0.106 0.000 1.181 16 A CA 1.904 54.052 52.037 0.184 0.000 0.623 16 A CB -1.372 17.762 19.000 0.224 0.000 0.818 16 A HN 0.458 nan 8.150 nan 0.000 0.443 17 G N -1.467 107.356 108.800 0.038 0.000 2.418 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 17 G C 1.446 176.338 174.900 -0.012 0.000 1.158 17 G CA 1.137 46.224 45.100 -0.022 0.000 0.771 17 G HN 0.452 nan 8.290 nan 0.000 0.545 18 F N 0.779 120.601 119.950 -0.212 0.000 2.186 18 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 18 F C 2.242 178.092 175.800 0.083 0.000 1.090 18 F CA 0.901 58.830 58.000 -0.120 0.000 1.307 18 F CB -0.217 38.686 39.000 -0.162 0.000 1.019 18 F HN 0.110 nan 8.300 nan 0.000 0.489 19 L N 0.351 121.673 121.223 0.164 0.000 2.056 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 19 L C 1.850 178.626 176.870 -0.157 0.000 1.078 19 L CA 1.914 56.707 54.840 -0.078 0.000 0.749 19 L CB -1.045 40.974 42.059 -0.067 0.000 0.901 19 L HN -0.052 nan 8.230 nan 0.000 0.433 20 D N -0.513 119.841 120.400 -0.078 0.000 2.218 20 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 20 D C 1.896 178.132 176.300 -0.107 0.000 0.976 20 D CA 1.193 55.147 54.000 -0.077 0.000 0.853 20 D CB -0.154 40.625 40.800 -0.036 0.000 0.939 20 D HN 0.536 nan 8.370 nan 0.000 0.481 21 G N -0.162 108.548 108.800 -0.151 0.000 2.610 21 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 21 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 21 G C 0.927 175.688 174.900 -0.231 0.000 1.243 21 G CA 0.102 45.100 45.100 -0.171 0.000 0.847 21 G HN 0.053 nan 8.290 nan 0.000 0.560 22 D N 0.815 120.967 120.400 -0.413 0.000 2.427 22 D HA 0.297 4.937 4.640 -0.000 0.000 0.224 22 D C 0.912 177.030 176.300 -0.303 0.000 1.157 22 D CA 0.055 53.838 54.000 -0.362 0.000 0.828 22 D CB 0.720 41.242 40.800 -0.463 0.000 0.974 22 D HN 0.263 nan 8.370 nan 0.000 0.498 23 G N -0.778 107.838 108.800 -0.307 0.000 2.932 23 G HA2 0.539 4.499 3.960 -0.000 0.000 0.283 23 G HA3 0.539 4.499 3.960 -0.000 0.000 0.283 23 G C -0.948 173.822 174.900 -0.216 0.000 1.336 23 G CA -0.453 44.450 45.100 -0.327 0.000 1.056 23 G HN 0.012 nan 8.290 nan 0.000 0.522 24 S N -1.327 114.251 115.700 -0.204 0.000 2.536 24 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 24 S C -1.338 173.229 174.600 -0.056 0.000 1.134 24 S CA -0.649 57.524 58.200 -0.045 0.000 0.897 24 S CB 1.092 64.351 63.200 0.098 0.000 1.094 24 S HN 0.450 nan 8.310 nan 0.000 0.473 25 I N 5.482 126.035 120.570 -0.028 0.000 2.439 25 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 25 I C -1.209 174.892 176.117 -0.027 0.000 1.023 25 I CA -0.701 60.520 61.300 -0.132 0.000 1.100 25 I CB 1.203 39.130 38.000 -0.123 0.000 1.238 25 I HN 0.756 nan 8.210 nan 0.000 0.445 26 Y N 4.642 124.894 120.300 -0.079 0.000 2.625 26 Y HA 0.928 5.478 4.550 -0.000 0.000 0.338 26 Y C -1.025 174.842 175.900 -0.055 0.000 1.123 26 Y CA -1.320 56.743 58.100 -0.062 0.000 1.046 26 Y CB 1.373 39.798 38.460 -0.058 0.000 1.299 26 Y HN 0.466 nan 8.280 nan 0.000 0.464 27 A N 1.884 124.783 122.820 0.132 0.000 2.454 27 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 27 A C -1.373 176.282 177.584 0.118 0.000 1.079 27 A CA -0.948 51.121 52.037 0.054 0.000 0.731 27 A CB 1.870 20.857 19.000 -0.022 0.000 1.299 27 A HN 0.950 nan 8.150 nan 0.000 0.413 28 K N 0.461 120.914 120.400 0.088 0.000 2.536 28 K HA 0.720 5.040 4.320 -0.000 0.000 0.269 28 K C -1.987 174.652 176.600 0.065 0.000 0.965 28 K CA -0.816 55.519 56.287 0.079 0.000 0.860 28 K CB 1.674 34.238 32.500 0.106 0.000 1.423 28 K HN 0.458 nan 8.250 nan 0.000 0.438 29 L N 2.949 124.215 121.223 0.071 0.000 2.265 29 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 29 L C -1.161 175.813 176.870 0.173 0.000 1.033 29 L CA -0.555 54.359 54.840 0.124 0.000 0.814 29 L CB 0.797 42.893 42.059 0.063 0.000 1.203 29 L HN 0.633 nan 8.230 nan 0.000 0.423 30 I N 7.393 128.072 120.570 0.182 0.000 2.339 30 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 30 I C -2.100 174.052 176.117 0.057 0.000 0.994 30 I CA -1.981 59.381 61.300 0.102 0.000 1.191 30 I CB 1.450 39.466 38.000 0.027 0.000 1.343 30 I HN 0.454 nan 8.210 nan 0.000 0.458 31 P HA 0.122 nan 4.420 nan 0.000 0.267 31 P C -0.860 176.238 177.300 -0.336 0.000 1.205 31 P CA -0.215 62.721 63.100 -0.274 0.000 0.765 31 P CB 0.460 32.069 31.700 -0.152 0.000 0.828 32 R N 5.234 125.428 120.500 -0.510 0.000 2.415 32 R HA 0.233 4.573 4.340 -0.000 0.000 0.292 32 R C -2.219 173.906 176.300 -0.291 0.000 1.295 32 R CA -1.804 53.994 56.100 -0.502 0.000 1.137 32 R CB 1.049 30.616 30.300 -1.221 0.000 1.135 32 R HN 0.318 nan 8.270 nan 0.000 0.560 33 P HA -0.186 nan 4.420 nan 0.000 0.218 33 P C 0.889 178.175 177.300 -0.022 0.000 1.148 33 P CA 1.241 64.283 63.100 -0.096 0.000 0.822 33 P CB 0.304 31.962 31.700 -0.071 0.000 0.784 34 D N -2.533 117.879 120.400 0.019 0.000 2.269 34 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 34 D C 0.709 177.120 176.300 0.186 0.000 0.963 34 D CA 0.466 54.519 54.000 0.089 0.000 0.864 34 D CB -0.926 39.937 40.800 0.104 0.000 0.936 34 D HN 0.102 nan 8.370 nan 0.000 0.505 35 Y N 2.218 122.487 120.300 -0.053 0.000 2.469 35 Y HA -0.051 4.499 4.550 -0.000 0.000 0.353 35 Y C 2.078 177.943 175.900 -0.059 0.000 1.269 35 Y CA -0.420 57.650 58.100 -0.050 0.000 1.504 35 Y CB 0.549 38.972 38.460 -0.060 0.000 1.369 35 Y HN -0.041 nan 8.280 nan 0.000 0.654 36 K N -0.540 119.875 120.400 0.025 0.000 2.335 36 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 36 K C -0.106 176.470 176.600 -0.039 0.000 1.058 36 K CA 1.118 57.390 56.287 -0.024 0.000 0.988 36 K CB 0.674 33.134 32.500 -0.066 0.000 0.880 36 K HN 0.596 nan 8.250 nan 0.000 0.513 37 D N 0.128 120.496 120.400 -0.054 0.000 2.001 37 D HA 0.243 4.883 4.640 -0.000 0.000 0.348 37 D C -0.005 176.221 176.300 -0.123 0.000 1.074 37 D CA -0.002 53.939 54.000 -0.099 0.000 0.928 37 D CB 1.047 41.763 40.800 -0.139 0.000 1.823 37 D HN 0.002 nan 8.370 nan 0.000 0.540 38 I N 2.397 122.902 120.570 -0.108 0.000 2.361 38 I HA 0.194 4.364 4.170 -0.000 0.000 0.282 38 I C 0.289 176.455 176.117 0.080 0.000 1.075 38 I CA -0.166 61.076 61.300 -0.098 0.000 1.205 38 I CB 1.057 38.816 38.000 -0.401 0.000 1.406 38 I HN -0.409 nan 8.210 nan 0.000 0.481 39 K N 5.235 125.660 120.400 0.042 0.000 3.322 39 K HA 0.203 4.523 4.320 -0.000 0.000 0.291 39 K C -1.285 174.944 176.600 -0.619 0.000 1.131 39 K CA 0.297 56.468 56.287 -0.193 0.000 1.185 39 K CB -0.188 32.151 32.500 -0.269 0.000 1.338 39 K HN 0.379 nan 8.250 nan 0.000 0.380 40 Y N -1.007 119.288 120.300 -0.009 0.000 2.571 40 Y HA 0.281 4.831 4.550 0.000 0.000 0.341 40 Y C -0.391 175.593 175.900 0.139 0.000 1.076 40 Y CA -1.179 56.932 58.100 0.019 0.000 1.029 40 Y CB 1.753 40.332 38.460 0.199 0.000 1.308 40 Y HN -0.071 nan 8.280 nan 0.000 0.461 41 Q N 1.945 121.894 119.800 0.248 0.000 2.321 41 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 41 Q C -1.869 174.279 176.000 0.248 0.000 1.032 41 Q CA -0.777 55.206 55.803 0.301 0.000 0.784 41 Q CB 2.461 31.269 28.738 0.115 0.000 1.264 41 Q HN 0.666 nan 8.270 nan 0.000 0.448 42 V N 2.864 122.902 119.914 0.206 0.000 2.432 42 V HA 0.227 4.347 4.120 -0.000 0.000 0.271 42 V C 0.235 176.296 176.094 -0.056 0.000 1.046 42 V CA -0.071 62.250 62.300 0.035 0.000 0.945 42 V CB 1.250 33.021 31.823 -0.087 0.000 0.992 42 V HN 0.689 nan 8.190 nan 0.000 0.471 43 S N 5.967 121.658 115.700 -0.014 0.000 2.489 43 S HA 0.800 5.270 4.470 -0.000 0.000 0.291 43 S C -0.731 173.836 174.600 -0.056 0.000 1.151 43 S CA -0.583 57.602 58.200 -0.024 0.000 1.082 43 S CB 0.561 63.782 63.200 0.036 0.000 1.019 43 S HN 0.542 nan 8.310 nan 0.000 0.492 44 L N 3.207 124.368 121.223 -0.102 0.000 2.381 44 L HA 0.968 5.308 4.340 -0.000 0.000 0.268 44 L C -0.236 176.500 176.870 -0.223 0.000 0.997 44 L CA -0.795 53.947 54.840 -0.163 0.000 0.818 44 L CB 1.912 43.884 42.059 -0.145 0.000 1.310 44 L HN 0.779 nan 8.230 nan 0.000 0.416 45 A N 2.681 125.248 122.820 -0.422 0.000 2.586 45 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 45 A C -1.502 175.703 177.584 -0.632 0.000 1.062 45 A CA -0.523 51.224 52.037 -0.482 0.000 0.666 45 A CB 1.744 20.468 19.000 -0.459 0.000 1.281 45 A HN 0.758 nan 8.150 nan 0.000 0.421 46 I N -1.295 119.025 120.570 -0.416 0.000 2.828 46 I HA 0.938 5.108 4.170 -0.000 0.000 0.302 46 I C -0.352 175.575 176.117 -0.316 0.000 1.101 46 I CA -0.560 60.512 61.300 -0.381 0.000 1.031 46 I CB 2.472 40.284 38.000 -0.313 0.000 1.231 46 I HN 1.033 nan 8.210 nan 0.000 0.427 47 S N 2.877 118.383 115.700 -0.322 0.000 2.570 47 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 47 S C -1.343 173.034 174.600 -0.371 0.000 1.149 47 S CA -0.681 57.403 58.200 -0.194 0.000 0.837 47 S CB 1.584 64.826 63.200 0.071 0.000 1.124 47 S HN 0.561 nan 8.310 nan 0.000 0.465 48 F N 0.421 120.399 119.950 0.047 0.000 2.532 48 F HA 0.772 5.299 4.527 -0.000 0.000 0.321 48 F C -0.518 175.357 175.800 0.125 0.000 1.089 48 F CA -0.869 57.186 58.000 0.092 0.000 0.926 48 F CB 1.681 40.853 39.000 0.287 0.000 1.168 48 F HN 0.475 nan 8.300 nan 0.000 0.459 49 I N 2.046 122.744 120.570 0.214 0.000 2.608 49 I HA 0.634 4.804 4.170 -0.000 0.000 0.295 49 I C -0.764 175.460 176.117 0.178 0.000 1.049 49 I CA -0.559 60.845 61.300 0.173 0.000 1.063 49 I CB 2.145 40.192 38.000 0.078 0.000 1.248 49 I HN 0.528 nan 8.210 nan 0.000 0.424 50 Q N 2.766 122.690 119.800 0.205 0.000 2.527 50 Q HA 0.462 4.802 4.340 -0.000 0.000 0.280 50 Q C -1.034 175.075 176.000 0.182 0.000 0.977 50 Q CA -0.808 55.123 55.803 0.212 0.000 0.837 50 Q CB 1.879 30.806 28.738 0.315 0.000 1.454 50 Q HN 0.504 nan 8.270 nan 0.000 0.387 51 R N 1.992 122.585 120.500 0.154 0.000 2.585 51 R HA -0.008 4.332 4.340 -0.000 0.000 0.275 51 R C 1.206 177.602 176.300 0.160 0.000 1.018 51 R CA 0.776 56.954 56.100 0.130 0.000 1.072 51 R CB 0.530 30.894 30.300 0.106 0.000 0.953 51 R HN 0.775 nan 8.270 nan 0.000 0.419 52 K N 3.956 124.437 120.400 0.134 0.000 2.127 52 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 52 K C 0.728 177.427 176.600 0.165 0.000 1.047 52 K CA 2.243 58.617 56.287 0.144 0.000 0.927 52 K CB -0.190 32.351 32.500 0.068 0.000 0.716 52 K HN 0.747 nan 8.250 nan 0.000 0.450 53 D N 1.036 121.515 120.400 0.132 0.000 2.311 53 D HA -0.187 4.453 4.640 -0.000 0.000 0.212 53 D C 0.738 177.151 176.300 0.187 0.000 0.972 53 D CA 1.129 55.208 54.000 0.131 0.000 0.887 53 D CB -0.127 40.735 40.800 0.103 0.000 0.915 53 D HN 0.415 nan 8.370 nan 0.000 0.497 54 K N -0.655 119.887 120.400 0.236 0.000 2.437 54 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 54 K C 1.007 177.788 176.600 0.302 0.000 1.026 54 K CA -0.516 55.968 56.287 0.329 0.000 1.153 54 K CB -0.116 32.575 32.500 0.318 0.000 0.863 54 K HN 0.035 nan 8.250 nan 0.000 0.502 55 F N 2.795 122.805 119.950 0.100 0.000 2.161 55 F HA -0.120 4.407 4.527 0.000 0.000 0.300 55 F C -1.213 174.572 175.800 -0.024 0.000 1.089 55 F CA 1.109 59.138 58.000 0.047 0.000 1.282 55 F CB -0.417 38.589 39.000 0.009 0.000 1.010 55 F HN 0.030 nan 8.300 nan 0.000 0.485 56 P HA -0.202 nan 4.420 nan 0.000 0.218 56 P C 1.017 178.026 177.300 -0.485 0.000 1.148 56 P CA 1.793 64.672 63.100 -0.369 0.000 0.822 56 P CB -0.316 31.172 31.700 -0.354 0.000 0.784 57 Y N -1.136 119.045 120.300 -0.198 0.000 2.293 57 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 57 Y C 2.267 177.997 175.900 -0.282 0.000 1.137 57 Y CA 0.834 58.800 58.100 -0.223 0.000 1.202 57 Y CB -1.147 37.202 38.460 -0.184 0.000 0.990 57 Y HN -0.102 nan 8.280 nan 0.000 0.537 58 L N -0.531 120.579 121.223 -0.189 0.000 2.044 58 L HA -0.235 4.105 4.340 -0.000 0.000 0.205 58 L C 2.542 179.134 176.870 -0.463 0.000 1.075 58 L CA 1.601 56.289 54.840 -0.253 0.000 0.747 58 L CB -0.683 41.240 42.059 -0.227 0.000 0.903 58 L HN 0.202 nan 8.230 nan 0.000 0.435 59 Q N 0.383 119.791 119.800 -0.653 0.000 2.152 59 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 59 Q C 1.660 177.500 176.000 -0.267 0.000 0.985 59 Q CA 2.114 57.599 55.803 -0.531 0.000 0.863 59 Q CB 0.078 28.491 28.738 -0.541 0.000 0.904 59 Q HN 0.422 nan 8.270 nan 0.000 0.422 60 D N 0.058 120.300 120.400 -0.264 0.000 2.144 60 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 60 D C 1.804 178.004 176.300 -0.166 0.000 0.984 60 D CA 1.120 55.005 54.000 -0.192 0.000 0.834 60 D CB -0.115 40.567 40.800 -0.196 0.000 0.955 60 D HN 0.400 nan 8.370 nan 0.000 0.465 61 I N -0.021 120.436 120.570 -0.189 0.000 2.252 61 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 61 I C 2.294 178.359 176.117 -0.087 0.000 1.102 61 I CA 0.647 61.857 61.300 -0.150 0.000 1.385 61 I CB -0.270 37.578 38.000 -0.253 0.000 1.064 61 I HN -0.033 nan 8.210 nan 0.000 0.414 62 Y N 2.447 122.506 120.300 -0.402 0.000 2.040 62 Y HA -0.382 4.168 4.550 0.000 0.000 0.275 62 Y C 2.221 178.002 175.900 -0.198 0.000 1.171 62 Y CA 2.036 59.842 58.100 -0.490 0.000 1.123 62 Y CB -0.545 37.453 38.460 -0.770 0.000 0.963 62 Y HN 0.221 nan 8.280 nan 0.000 0.493 63 D N -0.014 120.263 120.400 -0.205 0.000 2.104 63 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 63 D C 2.085 178.273 176.300 -0.187 0.000 0.994 63 D CA 1.974 55.831 54.000 -0.238 0.000 0.830 63 D CB -0.546 40.181 40.800 -0.120 0.000 0.959 63 D HN 0.607 nan 8.370 nan 0.000 0.452 64 Q N -0.242 119.483 119.800 -0.125 0.000 2.291 64 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 64 Q C 1.632 177.601 176.000 -0.053 0.000 0.976 64 Q CA 0.448 56.203 55.803 -0.079 0.000 0.875 64 Q CB 0.085 28.786 28.738 -0.061 0.000 0.927 64 Q HN 0.321 nan 8.270 nan 0.000 0.450 65 L N -0.426 120.762 121.223 -0.058 0.000 2.685 65 L HA 0.229 4.569 4.340 -0.000 0.000 0.233 65 L C 0.767 177.585 176.870 -0.087 0.000 1.173 65 L CA 0.124 54.958 54.840 -0.010 0.000 0.961 65 L CB 0.006 42.131 42.059 0.109 0.000 1.217 65 L HN 0.358 nan 8.230 nan 0.000 0.478 66 G N 0.642 109.349 108.800 -0.155 0.000 2.136 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 66 G C 0.568 175.281 174.900 -0.311 0.000 0.989 66 G CA 0.245 45.241 45.100 -0.174 0.000 0.682 66 G HN 0.450 nan 8.290 nan 0.000 0.522 67 K N -1.544 118.482 120.400 -0.623 0.000 3.117 67 K HA -0.200 4.120 4.320 -0.000 0.000 0.269 67 K C 0.610 176.854 176.600 -0.593 0.000 1.098 67 K CA 1.348 56.918 56.287 -1.195 0.000 0.785 67 K CB -0.831 31.265 32.500 -0.674 0.000 1.242 67 K HN 0.754 nan 8.250 nan 0.000 0.491 68 R N 0.312 120.593 120.500 -0.365 0.000 2.428 68 R HA 0.613 4.953 4.340 -0.000 0.000 0.294 68 R C 0.763 177.081 176.300 0.031 0.000 1.000 68 R CA 0.064 55.943 56.100 -0.368 0.000 0.960 68 R CB 1.665 31.602 30.300 -0.606 0.000 1.076 68 R HN 0.374 nan 8.270 nan 0.000 0.475 69 G N 1.658 110.472 108.800 0.023 0.000 2.566 69 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.599 69 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.599 69 G C -1.498 173.652 174.900 0.416 0.000 1.292 69 G CA -1.041 44.253 45.100 0.324 0.000 0.922 69 G HN 0.595 nan 8.290 nan 0.000 0.514 70 N N 0.003 118.934 118.700 0.385 0.000 2.399 70 N HA 0.532 5.272 4.740 -0.000 0.000 0.284 70 N C -0.477 175.191 175.510 0.263 0.000 1.025 70 N CA -0.507 52.691 53.050 0.246 0.000 0.885 70 N CB 2.125 40.725 38.487 0.188 0.000 1.339 70 N HN 0.536 nan 8.380 nan 0.000 0.487 71 L N 1.315 122.568 121.223 0.051 0.000 2.357 71 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 71 L C 0.655 177.623 176.870 0.163 0.000 1.080 71 L CA -0.514 54.366 54.840 0.067 0.000 0.803 71 L CB 1.115 43.068 42.059 -0.177 0.000 1.174 71 L HN 0.369 nan 8.230 nan 0.000 0.443 72 R N 1.640 122.293 120.500 0.256 0.000 2.507 72 R HA 0.234 4.574 4.340 -0.000 0.000 0.298 72 R C 0.245 176.616 176.300 0.118 0.000 1.087 72 R CA -0.537 55.649 56.100 0.143 0.000 0.917 72 R CB 1.030 31.403 30.300 0.122 0.000 1.173 72 R HN 0.529 nan 8.270 nan 0.000 0.472 73 K N 0.876 121.162 120.400 -0.189 0.000 2.211 73 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 73 K C 0.049 176.541 176.600 -0.179 0.000 1.047 73 K CA 1.341 57.291 56.287 -0.562 0.000 0.935 73 K CB 0.089 32.098 32.500 -0.818 0.000 0.728 73 K HN 0.398 nan 8.250 nan 0.000 0.452 74 D N -1.430 118.921 120.400 -0.081 0.000 2.738 74 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 74 D C -0.174 176.129 176.300 0.005 0.000 1.345 74 D CA -0.296 53.690 54.000 -0.023 0.000 0.943 74 D CB 0.927 41.698 40.800 -0.049 0.000 1.514 74 D HN -0.147 nan 8.370 nan 0.000 0.585 75 R N 1.616 122.135 120.500 0.032 0.000 2.237 75 R HA 0.174 4.514 4.340 -0.000 0.000 0.219 75 R C 1.355 177.666 176.300 0.018 0.000 1.080 75 R CA 0.908 57.028 56.100 0.034 0.000 0.995 75 R CB 0.354 30.680 30.300 0.044 0.000 0.875 75 R HN 0.591 nan 8.270 nan 0.000 0.462 76 G N 1.312 110.118 108.800 0.011 0.000 2.480 76 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 76 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 76 G C 0.098 175.002 174.900 0.007 0.000 1.004 76 G CA 0.092 45.195 45.100 0.005 0.000 0.696 76 G HN 0.432 nan 8.290 nan 0.000 0.478 77 D N 0.579 120.987 120.400 0.013 0.000 2.525 77 D HA 0.448 5.088 4.640 -0.000 0.000 0.229 77 D C 1.588 177.900 176.300 0.019 0.000 1.202 77 D CA 0.145 54.154 54.000 0.014 0.000 0.828 77 D CB -0.263 40.545 40.800 0.014 0.000 1.008 77 D HN 1.521 nan 8.370 nan 0.000 0.493 78 G N 0.194 109.005 108.800 0.018 0.000 2.162 78 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 78 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 78 G C -0.016 174.910 174.900 0.044 0.000 0.976 78 G CA 0.246 45.361 45.100 0.025 0.000 0.655 78 G HN 0.399 nan 8.290 nan 0.000 0.533 79 I N 0.990 121.590 120.570 0.050 0.000 2.460 79 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 79 I C 0.652 176.829 176.117 0.099 0.000 0.989 79 I CA -0.828 60.518 61.300 0.076 0.000 1.173 79 I CB 1.381 39.420 38.000 0.066 0.000 1.338 79 I HN 0.319 nan 8.210 nan 0.000 0.456 80 A N 5.122 128.033 122.820 0.152 0.000 2.337 80 A HA 0.822 5.142 4.320 -0.000 0.000 0.331 80 A C -0.932 176.797 177.584 0.241 0.000 1.137 80 A CA -0.394 51.772 52.037 0.214 0.000 0.807 80 A CB 1.290 20.493 19.000 0.339 0.000 1.250 80 A HN 0.767 nan 8.150 nan 0.000 0.468 81 D N -1.323 119.237 120.400 0.267 0.000 2.583 81 D HA 0.468 5.108 4.640 -0.000 0.000 0.248 81 D C -1.589 174.932 176.300 0.368 0.000 1.209 81 D CA -0.388 53.785 54.000 0.288 0.000 0.848 81 D CB 1.043 41.969 40.800 0.211 0.000 1.431 81 D HN 0.449 nan 8.370 nan 0.000 0.436 82 Y N 0.199 120.643 120.300 0.240 0.000 2.322 82 Y HA 0.562 5.112 4.550 0.000 0.000 0.324 82 Y C -1.616 174.453 175.900 0.280 0.000 1.027 82 Y CA -0.731 57.509 58.100 0.233 0.000 1.179 82 Y CB 1.729 40.324 38.460 0.226 0.000 1.136 82 Y HN 0.442 nan 8.280 nan 0.000 0.449 83 T N 7.790 122.458 114.554 0.190 0.000 2.807 83 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 83 T C -0.413 174.267 174.700 -0.033 0.000 0.993 83 T CA -0.430 61.682 62.100 0.021 0.000 0.970 83 T CB 0.977 69.918 68.868 0.123 0.000 0.950 83 T HN 0.509 nan 8.240 nan 0.000 0.441 84 I N 4.039 124.531 120.570 -0.131 0.000 2.354 84 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 84 I C -0.387 175.731 176.117 0.001 0.000 1.007 84 I CA -0.592 60.683 61.300 -0.041 0.000 1.167 84 I CB 0.889 38.832 38.000 -0.096 0.000 1.320 84 I HN 0.443 nan 8.210 nan 0.000 0.458 85 I N 5.205 125.830 120.570 0.092 0.000 2.460 85 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 85 I C 0.615 176.771 176.117 0.066 0.000 0.989 85 I CA -0.430 60.901 61.300 0.051 0.000 1.173 85 I CB 1.765 39.807 38.000 0.070 0.000 1.338 85 I HN 0.757 nan 8.210 nan 0.000 0.456 86 G N 3.188 111.981 108.800 -0.012 0.000 2.719 86 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 86 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 86 G C 0.451 175.319 174.900 -0.053 0.000 1.201 86 G CA -0.193 44.880 45.100 -0.045 0.000 0.768 86 G HN 0.845 nan 8.290 nan 0.000 0.629 87 S N 0.240 115.901 115.700 -0.066 0.000 2.383 87 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 87 S C 2.324 176.901 174.600 -0.037 0.000 1.030 87 S CA 2.590 60.766 58.200 -0.040 0.000 1.002 87 S CB -0.615 62.574 63.200 -0.019 0.000 0.829 87 S HN 1.309 nan 8.310 nan 0.000 0.467 88 T N 2.020 116.517 114.554 -0.095 0.000 2.607 88 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 88 T C 1.739 176.390 174.700 -0.081 0.000 1.049 88 T CA 1.934 63.952 62.100 -0.137 0.000 1.162 88 T CB -0.650 68.050 68.868 -0.279 0.000 0.863 88 T HN 0.577 nan 8.240 nan 0.000 0.424 89 H N 0.245 119.330 119.070 0.025 0.000 2.363 89 H HA 0.134 4.690 4.556 -0.000 0.000 0.301 89 H C 2.210 177.549 175.328 0.018 0.000 1.074 89 H CA 0.692 56.758 56.048 0.029 0.000 1.354 89 H CB -0.607 29.180 29.762 0.041 0.000 1.397 89 H HN 0.164 nan 8.280 nan 0.000 0.516 90 L N 1.235 122.527 121.223 0.116 0.000 2.141 90 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 90 L C 2.559 179.452 176.870 0.039 0.000 1.094 90 L CA 1.514 56.385 54.840 0.051 0.000 0.763 90 L CB -1.142 40.917 42.059 -0.001 0.000 0.908 90 L HN 0.295 nan 8.230 nan 0.000 0.437 91 S N -1.280 114.441 115.700 0.036 0.000 2.419 91 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 91 S C 1.939 176.562 174.600 0.039 0.000 1.016 91 S CA 1.076 59.294 58.200 0.030 0.000 0.974 91 S CB -0.492 62.724 63.200 0.026 0.000 0.786 91 S HN 0.450 nan 8.310 nan 0.000 0.492 92 I N 0.473 121.077 120.570 0.057 0.000 2.731 92 I HA 0.095 4.265 4.170 -0.000 0.000 0.260 92 I C 2.265 178.419 176.117 0.062 0.000 1.138 92 I CA 0.633 61.968 61.300 0.060 0.000 1.461 92 I CB -0.204 37.842 38.000 0.077 0.000 1.128 92 I HN 0.239 nan 8.210 nan 0.000 0.438 93 I N 0.732 121.346 120.570 0.074 0.000 2.235 93 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 93 I C 2.439 178.597 176.117 0.068 0.000 1.085 93 I CA 1.249 62.597 61.300 0.079 0.000 1.378 93 I CB -0.244 37.812 38.000 0.093 0.000 1.076 93 I HN 0.121 nan 8.210 nan 0.000 0.415 94 L N 0.670 121.921 121.223 0.046 0.000 2.081 94 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 94 L C -0.348 176.536 176.870 0.022 0.000 1.080 94 L CA 1.715 56.572 54.840 0.028 0.000 0.754 94 L CB -1.994 40.067 42.059 0.003 0.000 0.893 94 L HN 0.196 nan 8.230 nan 0.000 0.433 95 P HA -0.151 nan 4.420 nan 0.000 0.216 95 P C 0.935 178.239 177.300 0.006 0.000 1.150 95 P CA 1.315 64.417 63.100 0.004 0.000 0.837 95 P CB 0.003 31.708 31.700 0.009 0.000 0.786 96 D N -1.263 119.163 120.400 0.044 0.000 2.224 96 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 96 D C 1.837 178.213 176.300 0.127 0.000 0.965 96 D CA 0.978 55.026 54.000 0.081 0.000 0.852 96 D CB -0.124 40.740 40.800 0.107 0.000 0.947 96 D HN 0.242 nan 8.370 nan 0.000 0.494 97 L N -0.137 121.152 121.223 0.111 0.000 2.357 97 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 97 L C 2.436 179.346 176.870 0.066 0.000 1.075 97 L CA 0.112 55.049 54.840 0.163 0.000 0.830 97 L CB -0.181 41.971 42.059 0.155 0.000 0.996 97 L HN -0.163 nan 8.230 nan 0.000 0.467 98 V N 1.333 121.242 119.914 -0.008 0.000 2.278 98 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 98 V C -0.024 175.996 176.094 -0.123 0.000 1.062 98 V CA 2.420 64.690 62.300 -0.051 0.000 1.038 98 V CB -1.914 29.877 31.823 -0.054 0.000 0.646 98 V HN 0.395 nan 8.190 nan 0.000 0.447 99 P HA -0.176 nan 4.420 nan 0.000 0.219 99 P C 1.142 178.195 177.300 -0.412 0.000 1.146 99 P CA 1.802 64.654 63.100 -0.413 0.000 0.808 99 P CB -0.126 31.189 31.700 -0.641 0.000 0.779 100 Y N -0.941 119.373 120.300 0.023 0.000 2.509 100 Y HA 0.204 4.754 4.550 0.000 0.000 0.270 100 Y C 1.713 177.624 175.900 0.019 0.000 1.103 100 Y CA -0.691 57.425 58.100 0.026 0.000 1.278 100 Y CB -0.258 38.227 38.460 0.042 0.000 1.087 100 Y HN -0.223 nan 8.280 nan 0.000 0.542 101 L N 1.336 122.628 121.223 0.115 0.000 2.485 101 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 101 L C 0.852 177.744 176.870 0.036 0.000 1.207 101 L CA 0.526 55.406 54.840 0.065 0.000 0.855 101 L CB 0.877 42.953 42.059 0.028 0.000 1.114 101 L HN 0.297 nan 8.230 nan 0.000 0.485 102 R N 2.365 122.881 120.500 0.025 0.000 2.580 102 R HA 0.244 4.584 4.340 -0.000 0.000 0.169 102 R C 1.841 178.140 176.300 -0.003 0.000 1.399 102 R CA -0.121 55.986 56.100 0.012 0.000 1.206 102 R CB -0.161 30.150 30.300 0.017 0.000 1.215 102 R HN 0.480 nan 8.270 nan 0.000 0.486 103 I N 1.877 122.442 120.570 -0.009 0.000 2.208 103 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 103 I C 1.304 177.407 176.117 -0.024 0.000 1.097 103 I CA 1.617 62.905 61.300 -0.019 0.000 1.363 103 I CB -0.116 37.868 38.000 -0.026 0.000 1.051 103 I HN 0.150 nan 8.210 nan 0.000 0.413 104 K N 0.267 120.650 120.400 -0.028 0.000 2.440 104 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 104 K C 1.578 178.161 176.600 -0.030 0.000 1.025 104 K CA -0.150 56.116 56.287 -0.035 0.000 1.135 104 K CB 0.389 32.856 32.500 -0.055 0.000 0.856 104 K HN 0.143 nan 8.250 nan 0.000 0.502 105 K N 2.179 122.567 120.400 -0.020 0.000 2.063 105 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 105 K C 1.462 178.049 176.600 -0.023 0.000 1.048 105 K CA 1.538 57.813 56.287 -0.020 0.000 0.928 105 K CB 0.181 32.671 32.500 -0.016 0.000 0.713 105 K HN 0.030 nan 8.250 nan 0.000 0.442 106 K N 0.397 120.784 120.400 -0.021 0.000 1.991 106 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 106 K C 2.332 178.920 176.600 -0.019 0.000 1.049 106 K CA 2.151 58.427 56.287 -0.019 0.000 0.932 106 K CB -0.152 32.338 32.500 -0.017 0.000 0.717 106 K HN 0.149 nan 8.250 nan 0.000 0.441 107 Q N 0.127 119.912 119.800 -0.024 0.000 2.112 107 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 107 Q C 1.996 177.975 176.000 -0.035 0.000 0.987 107 Q CA 2.055 57.841 55.803 -0.028 0.000 0.858 107 Q CB -0.336 28.382 28.738 -0.033 0.000 0.905 107 Q HN 0.400 nan 8.270 nan 0.000 0.420 108 A N 0.563 123.361 122.820 -0.037 0.000 1.902 108 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 108 A C 1.731 179.301 177.584 -0.024 0.000 1.181 108 A CA 1.836 53.851 52.037 -0.038 0.000 0.623 108 A CB -0.722 18.259 19.000 -0.032 0.000 0.818 108 A HN 0.497 nan 8.150 nan 0.000 0.443 109 N N -1.007 117.682 118.700 -0.018 0.000 2.188 109 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 109 N C 1.917 177.440 175.510 0.022 0.000 1.018 109 N CA 0.817 53.861 53.050 -0.010 0.000 0.858 109 N CB -0.081 38.394 38.487 -0.021 0.000 0.989 109 N HN 0.253 nan 8.380 nan 0.000 0.426 110 R N 0.984 121.497 120.500 0.021 0.000 2.081 110 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 110 R C 2.012 178.330 176.300 0.029 0.000 1.131 110 R CA 0.788 56.913 56.100 0.043 0.000 0.960 110 R CB -0.931 29.372 30.300 0.006 0.000 0.856 110 R HN 0.304 nan 8.270 nan 0.000 0.436 111 I N 0.944 121.509 120.570 -0.009 0.000 2.163 111 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 111 I C 2.296 178.413 176.117 0.001 0.000 1.085 111 I CA 1.098 62.380 61.300 -0.030 0.000 1.347 111 I CB -0.934 37.030 38.000 -0.061 0.000 1.044 111 I HN 0.055 nan 8.210 nan 0.000 0.408 112 L N -0.039 121.195 121.223 0.017 0.000 2.083 112 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 112 L C 2.638 179.562 176.870 0.091 0.000 1.083 112 L CA 1.731 56.590 54.840 0.033 0.000 0.752 112 L CB -1.220 40.847 42.059 0.013 0.000 0.899 112 L HN 0.339 nan 8.230 nan 0.000 0.433 113 H N -0.812 118.245 119.070 -0.023 0.000 2.293 113 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 113 H C 2.397 177.719 175.328 -0.009 0.000 1.082 113 H CA 1.655 57.693 56.048 -0.017 0.000 1.308 113 H CB 0.148 29.894 29.762 -0.026 0.000 1.375 113 H HN 0.237 nan 8.280 nan 0.000 0.495 114 I N 0.651 121.248 120.570 0.045 0.000 2.194 114 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 114 I C 2.378 178.517 176.117 0.037 0.000 1.093 114 I CA 1.276 62.554 61.300 -0.037 0.000 1.355 114 I CB -0.245 37.711 38.000 -0.073 0.000 1.046 114 I HN 0.375 nan 8.210 nan 0.000 0.413 115 I N 0.743 121.339 120.570 0.044 0.000 2.208 115 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 115 I C 2.133 178.318 176.117 0.113 0.000 1.097 115 I CA 1.350 62.690 61.300 0.066 0.000 1.363 115 I CB -0.481 37.540 38.000 0.036 0.000 1.051 115 I HN 0.335 nan 8.210 nan 0.000 0.413 116 N N 0.501 119.268 118.700 0.111 0.000 2.331 116 N HA -0.033 4.707 4.740 -0.000 0.000 0.180 116 N C 1.857 177.435 175.510 0.113 0.000 1.019 116 N CA 1.035 54.151 53.050 0.109 0.000 0.881 116 N CB -0.011 38.537 38.487 0.102 0.000 0.972 116 N HN 0.363 nan 8.380 nan 0.000 0.435 117 L N -0.667 120.627 121.223 0.118 0.000 2.270 117 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 117 L C 2.130 179.054 176.870 0.091 0.000 1.104 117 L CA 0.342 55.228 54.840 0.078 0.000 0.804 117 L CB -0.375 41.684 42.059 0.000 0.000 0.937 117 L HN 0.056 nan 8.230 nan 0.000 0.450 118 Y N 2.014 122.317 120.300 0.005 0.000 2.114 118 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 118 Y C -0.376 175.560 175.900 0.060 0.000 1.165 118 Y CA 1.749 59.866 58.100 0.028 0.000 1.148 118 Y CB -1.534 36.943 38.460 0.029 0.000 0.972 118 Y HN 0.101 nan 8.280 nan 0.000 0.504 119 P HA -0.202 nan 4.420 nan 0.000 0.216 119 P C 1.294 178.493 177.300 -0.169 0.000 1.154 119 P CA 2.186 65.188 63.100 -0.163 0.000 0.865 119 P CB -0.044 31.642 31.700 -0.023 0.000 0.789 120 Q N -1.940 117.808 119.800 -0.085 0.000 2.425 120 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 120 Q C 1.787 177.767 176.000 -0.033 0.000 0.933 120 Q CA 0.766 56.538 55.803 -0.050 0.000 0.939 120 Q CB -0.335 28.397 28.738 -0.011 0.000 1.044 120 Q HN 0.210 nan 8.270 nan 0.000 0.513 121 A N -0.171 122.622 122.820 -0.044 0.000 2.115 121 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 121 A C 1.967 179.638 177.584 0.145 0.000 1.169 121 A CA 0.297 52.379 52.037 0.074 0.000 0.787 121 A CB 0.100 19.161 19.000 0.101 0.000 0.858 121 A HN 0.050 nan 8.150 nan 0.000 0.474 122 Q N 0.395 120.117 119.800 -0.130 0.000 2.112 122 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 122 Q C 0.251 176.236 176.000 -0.024 0.000 0.987 122 Q CA 1.620 57.350 55.803 -0.122 0.000 0.858 122 Q CB -0.172 28.276 28.738 -0.483 0.000 0.905 122 Q HN 0.393 nan 8.270 nan 0.000 0.420 123 K N 0.683 121.049 120.400 -0.056 0.000 2.961 123 K HA 0.269 4.589 4.320 -0.000 0.000 0.187 123 K C -1.218 175.358 176.600 -0.040 0.000 1.110 123 K CA -0.157 56.092 56.287 -0.063 0.000 0.968 123 K CB 0.279 32.730 32.500 -0.082 0.000 1.287 123 K HN -0.002 nan 8.250 nan 0.000 0.578 124 N N 0.735 119.436 118.700 0.002 0.000 2.932 124 N HA 0.139 4.879 4.740 -0.000 0.000 0.242 124 N C -2.543 173.016 175.510 0.082 0.000 1.351 124 N CA -1.313 51.749 53.050 0.020 0.000 0.785 124 N CB 1.487 39.996 38.487 0.038 0.000 1.501 124 N HN -0.085 nan 8.380 nan 0.000 0.584 125 P HA -0.185 nan 4.420 nan 0.000 0.220 125 P C 1.373 178.852 177.300 0.298 0.000 1.155 125 P CA 1.433 64.523 63.100 -0.016 0.000 0.880 125 P CB 0.420 31.915 31.700 -0.341 0.000 0.790 126 S N -1.687 114.127 115.700 0.189 0.000 2.406 126 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 126 S C 1.694 176.419 174.600 0.208 0.000 1.020 126 S CA 1.131 59.456 58.200 0.208 0.000 0.965 126 S CB -0.486 62.790 63.200 0.128 0.000 0.798 126 S HN 0.105 nan 8.310 nan 0.000 0.488 127 K N -0.518 119.992 120.400 0.184 0.000 2.167 127 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 127 K C 1.679 178.394 176.600 0.191 0.000 1.052 127 K CA 0.823 57.197 56.287 0.146 0.000 0.956 127 K CB -0.246 32.315 32.500 0.102 0.000 0.735 127 K HN 0.386 nan 8.250 nan 0.000 0.451 128 F N 1.927 121.968 119.950 0.151 0.000 2.171 128 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 128 F C 1.761 177.674 175.800 0.187 0.000 1.090 128 F CA 1.207 59.325 58.000 0.197 0.000 1.293 128 F CB -0.030 39.143 39.000 0.288 0.000 1.013 128 F HN -0.099 nan 8.300 nan 0.000 0.486 129 L N -0.352 121.101 121.223 0.384 0.000 2.046 129 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 129 L C 2.124 179.102 176.870 0.179 0.000 1.077 129 L CA 1.423 56.427 54.840 0.273 0.000 0.747 129 L CB -0.763 41.486 42.059 0.316 0.000 0.896 129 L HN 0.079 nan 8.230 nan 0.000 0.432 130 D N 0.012 120.471 120.400 0.099 0.000 2.178 130 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 130 D C 2.188 178.419 176.300 -0.115 0.000 0.980 130 D CA 1.113 55.096 54.000 -0.028 0.000 0.842 130 D CB 0.033 40.820 40.800 -0.022 0.000 0.948 130 D HN 0.300 nan 8.370 nan 0.000 0.472 131 L N 0.502 121.643 121.223 -0.136 0.000 2.156 131 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 131 L C 2.159 178.885 176.870 -0.242 0.000 1.095 131 L CA 0.684 55.389 54.840 -0.225 0.000 0.770 131 L CB 0.094 41.993 42.059 -0.267 0.000 0.914 131 L HN -0.164 nan 8.230 nan 0.000 0.439 132 V N -0.086 119.695 119.914 -0.221 0.000 2.515 132 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 132 V C 2.479 178.524 176.094 -0.082 0.000 1.058 132 V CA 1.741 63.947 62.300 -0.156 0.000 1.064 132 V CB -0.515 31.258 31.823 -0.083 0.000 0.675 132 V HN 0.412 nan 8.190 nan 0.000 0.461 133 K N -0.021 120.322 120.400 -0.095 0.000 2.147 133 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 133 K C 1.873 178.387 176.600 -0.143 0.000 1.049 133 K CA 1.372 57.556 56.287 -0.171 0.000 0.936 133 K CB -0.174 32.121 32.500 -0.343 0.000 0.722 133 K HN 0.453 nan 8.250 nan 0.000 0.446 134 I N -0.149 120.329 120.570 -0.154 0.000 2.617 134 I HA -0.188 3.982 4.170 -0.000 0.000 0.256 134 I C 1.813 177.870 176.117 -0.099 0.000 1.167 134 I CA 0.482 61.701 61.300 -0.134 0.000 1.469 134 I CB -0.017 37.869 38.000 -0.191 0.000 1.098 134 I HN -0.058 nan 8.210 nan 0.000 0.436 135 V N 0.788 120.641 119.914 -0.103 0.000 2.358 135 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 135 V C 2.117 178.182 176.094 -0.048 0.000 1.047 135 V CA 1.855 64.111 62.300 -0.074 0.000 1.035 135 V CB -0.554 31.218 31.823 -0.084 0.000 0.658 135 V HN 0.374 nan 8.190 nan 0.000 0.452 136 D N -0.124 120.247 120.400 -0.049 0.000 2.117 136 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 136 D C 1.960 178.239 176.300 -0.034 0.000 0.987 136 D CA 1.576 55.556 54.000 -0.033 0.000 0.829 136 D CB -0.330 40.455 40.800 -0.025 0.000 0.961 136 D HN 0.406 nan 8.370 nan 0.000 0.460 137 D N 0.381 120.753 120.400 -0.047 0.000 2.106 137 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 137 D C 2.126 178.410 176.300 -0.027 0.000 0.997 137 D CA 0.770 54.746 54.000 -0.040 0.000 0.834 137 D CB -0.156 40.616 40.800 -0.047 0.000 0.956 137 D HN -0.001 nan 8.370 nan 0.000 0.448 138 V N 0.630 120.528 119.914 -0.026 0.000 2.343 138 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 138 V C 2.575 178.668 176.094 -0.001 0.000 1.051 138 V CA 1.832 64.124 62.300 -0.014 0.000 1.036 138 V CB -0.570 31.244 31.823 -0.015 0.000 0.654 138 V HN 0.317 nan 8.190 nan 0.000 0.451 139 Q N -0.067 119.732 119.800 -0.002 0.000 2.119 139 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 139 Q C 2.040 178.035 176.000 -0.009 0.000 0.972 139 Q CA 1.714 57.518 55.803 0.002 0.000 0.847 139 Q CB -0.310 28.426 28.738 -0.003 0.000 0.903 139 Q HN 0.756 nan 8.270 nan 0.000 0.433 140 N N 0.547 119.239 118.700 -0.014 0.000 2.171 140 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 140 N C 1.730 177.230 175.510 -0.016 0.000 1.021 140 N CA 0.491 53.532 53.050 -0.016 0.000 0.854 140 N CB 0.002 38.478 38.487 -0.019 0.000 0.994 140 N HN 0.106 nan 8.380 nan 0.000 0.426 141 L N 0.902 122.116 121.223 -0.015 0.000 2.261 141 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 141 L C 0.861 177.722 176.870 -0.015 0.000 1.114 141 L CA 0.782 55.613 54.840 -0.016 0.000 0.777 141 L CB -0.247 41.803 42.059 -0.015 0.000 0.910 141 L HN 0.268 nan 8.230 nan 0.000 0.440 142 N N 0.030 118.722 118.700 -0.012 0.000 2.276 142 N HA 0.103 4.843 4.740 -0.000 0.000 0.212 142 N C -0.218 175.279 175.510 -0.021 0.000 1.127 142 N CA 0.341 53.382 53.050 -0.014 0.000 0.834 142 N CB 0.415 38.900 38.487 -0.004 0.000 1.014 142 N HN 0.354 nan 8.380 nan 0.000 0.491 143 K N 0.244 120.632 120.400 -0.020 0.000 2.281 143 K HA 0.426 4.746 4.320 -0.000 0.000 0.242 143 K C 0.225 176.814 176.600 -0.019 0.000 0.971 143 K CA -0.697 55.577 56.287 -0.021 0.000 0.834 143 K CB 2.392 34.880 32.500 -0.019 0.000 1.181 143 K HN -0.130 nan 8.250 nan 0.000 0.435 144 R N 0.056 120.545 120.500 -0.019 0.000 2.649 144 R HA 0.144 4.484 4.340 -0.000 0.000 0.270 144 R C 1.090 177.381 176.300 -0.015 0.000 1.105 144 R CA 0.108 56.198 56.100 -0.017 0.000 1.193 144 R CB 0.506 30.796 30.300 -0.016 0.000 1.120 144 R HN 0.826 nan 8.270 nan 0.000 0.561 145 A N 1.285 124.097 122.820 -0.014 0.000 1.969 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 145 A C 1.034 178.611 177.584 -0.012 0.000 1.169 145 A CA 1.849 53.879 52.037 -0.013 0.000 0.635 145 A CB -0.439 18.554 19.000 -0.011 0.000 0.810 145 A HN 0.831 nan 8.150 nan 0.000 0.445 146 D N -0.331 120.062 120.400 -0.012 0.000 2.325 146 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 146 D C 0.222 176.515 176.300 -0.011 0.000 1.122 146 D CA -0.010 53.984 54.000 -0.011 0.000 0.850 146 D CB -0.216 40.578 40.800 -0.010 0.000 0.921 146 D HN 0.517 nan 8.370 nan 0.000 0.513 147 E N -0.049 120.143 120.200 -0.013 0.000 2.248 147 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 147 E C -0.545 176.048 176.600 -0.013 0.000 1.008 147 E CA -1.147 55.245 56.400 -0.014 0.000 0.856 147 E CB 1.349 31.040 29.700 -0.016 0.000 1.120 147 E HN 0.014 nan 8.360 nan 0.000 0.397 148 L N 3.120 124.336 121.223 -0.013 0.000 2.534 148 L HA 0.012 4.352 4.340 -0.000 0.000 0.271 148 L C 0.725 177.587 176.870 -0.012 0.000 1.178 148 L CA 0.874 55.708 54.840 -0.011 0.000 0.907 148 L CB -0.498 41.554 42.059 -0.011 0.000 1.164 148 L HN 0.285 nan 8.230 nan 0.000 0.482 149 K N 1.607 122.001 120.400 -0.011 0.000 2.319 149 K HA 0.149 4.469 4.320 -0.000 0.000 0.265 149 K C 0.323 176.917 176.600 -0.010 0.000 1.000 149 K CA -0.285 55.995 56.287 -0.011 0.000 0.943 149 K CB 0.522 33.016 32.500 -0.009 0.000 0.950 149 K HN 0.572 nan 8.250 nan 0.000 0.485 150 S N 0.531 116.224 115.700 -0.011 0.000 2.562 150 S HA 0.010 4.480 4.470 -0.000 0.000 0.281 150 S C 0.591 175.188 174.600 -0.005 0.000 1.333 150 S CA -0.032 58.161 58.200 -0.011 0.000 1.052 150 S CB 0.829 64.021 63.200 -0.014 0.000 0.884 150 S HN 0.628 nan 8.310 nan 0.000 0.506 151 T N 2.565 117.114 114.554 -0.008 0.000 3.584 151 T HA 0.226 4.576 4.350 -0.000 0.000 0.259 151 T C 0.699 175.383 174.700 -0.026 0.000 1.009 151 T CA -0.568 61.530 62.100 -0.003 0.000 1.103 151 T CB -0.627 68.236 68.868 -0.009 0.000 1.099 151 T HN 0.482 nan 8.240 nan 0.000 0.539 152 N N 0.367 119.050 118.700 -0.027 0.000 2.250 152 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 152 N C 1.322 176.770 175.510 -0.103 0.000 1.017 152 N CA 0.940 53.942 53.050 -0.080 0.000 0.866 152 N CB -0.083 38.357 38.487 -0.078 0.000 0.985 152 N HN 0.595 nan 8.380 nan 0.000 0.429 153 Y N 2.488 122.704 120.300 -0.141 0.000 2.114 153 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 153 Y C 1.628 177.442 175.900 -0.145 0.000 1.143 153 Y CA 1.660 59.672 58.100 -0.147 0.000 1.135 153 Y CB -0.455 37.941 38.460 -0.105 0.000 0.980 153 Y HN -0.080 nan 8.280 nan 0.000 0.499 154 D N -0.251 120.032 120.400 -0.195 0.000 2.104 154 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 154 D C 2.278 178.416 176.300 -0.270 0.000 0.994 154 D CA 1.853 55.702 54.000 -0.251 0.000 0.830 154 D CB -0.219 40.546 40.800 -0.058 0.000 0.959 154 D HN 0.333 nan 8.370 nan 0.000 0.452 155 R N -0.087 120.292 120.500 -0.202 0.000 2.081 155 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 155 R C 2.369 178.511 176.300 -0.263 0.000 1.131 155 R CA 0.648 56.639 56.100 -0.181 0.000 0.960 155 R CB -0.323 29.900 30.300 -0.127 0.000 0.856 155 R HN 0.249 nan 8.270 nan 0.000 0.436 156 L N 0.497 121.478 121.223 -0.403 0.000 2.217 156 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 156 L C 2.310 178.739 176.870 -0.735 0.000 1.107 156 L CA 0.382 54.846 54.840 -0.627 0.000 0.783 156 L CB -0.264 41.321 42.059 -0.792 0.000 0.919 156 L HN 0.204 nan 8.230 nan 0.000 0.442 157 L N -0.093 120.760 121.223 -0.615 0.000 2.017 157 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 157 L C 2.511 179.248 176.870 -0.222 0.000 1.073 157 L CA 1.837 56.395 54.840 -0.470 0.000 0.745 157 L CB -0.537 41.159 42.059 -0.605 0.000 0.894 157 L HN 0.139 nan 8.230 nan 0.000 0.432 158 E N -0.165 119.915 120.200 -0.200 0.000 2.106 158 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 158 E C 2.062 178.649 176.600 -0.023 0.000 0.984 158 E CA 1.337 57.685 56.400 -0.087 0.000 0.806 158 E CB -0.182 29.470 29.700 -0.081 0.000 0.750 158 E HN 0.722 nan 8.360 nan 0.000 0.458 159 E N -0.177 119.998 120.200 -0.041 0.000 2.077 159 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 159 E C 1.773 178.521 176.600 0.245 0.000 0.989 159 E CA 0.744 57.192 56.400 0.079 0.000 0.800 159 E CB -0.076 29.673 29.700 0.082 0.000 0.746 159 E HN 0.076 nan 8.360 nan 0.000 0.452 160 F N 0.951 120.897 119.950 -0.008 0.000 2.171 160 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 160 F C 2.187 177.984 175.800 -0.006 0.000 1.090 160 F CA 0.780 58.780 58.000 -0.001 0.000 1.293 160 F CB -0.740 38.258 39.000 -0.004 0.000 1.013 160 F HN 0.099 nan 8.300 nan 0.000 0.486 161 L N -0.517 120.816 121.223 0.182 0.000 2.023 161 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 161 L C 2.405 179.316 176.870 0.068 0.000 1.073 161 L CA 1.271 56.167 54.840 0.093 0.000 0.745 161 L CB -0.622 41.467 42.059 0.051 0.000 0.900 161 L HN -0.048 nan 8.230 nan 0.000 0.435 162 K N 0.283 120.723 120.400 0.066 0.000 2.281 162 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 162 K C 1.576 178.206 176.600 0.050 0.000 1.046 162 K CA 1.257 57.573 56.287 0.049 0.000 0.938 162 K CB -0.035 32.493 32.500 0.045 0.000 0.737 162 K HN 0.305 nan 8.250 nan 0.000 0.458 163 A N -1.088 121.773 122.820 0.069 0.000 2.387 163 A HA 0.351 4.671 4.320 -0.000 0.000 0.234 163 A C 1.369 178.962 177.584 0.015 0.000 1.253 163 A CA 0.489 52.553 52.037 0.044 0.000 0.894 163 A CB -0.247 18.790 19.000 0.061 0.000 0.963 163 A HN 0.397 nan 8.150 nan 0.000 0.508 164 G N 0.137 108.950 108.800 0.022 0.000 2.257 164 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 164 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 164 G C 1.120 176.009 174.900 -0.020 0.000 0.984 164 G CA 1.191 46.294 45.100 0.004 0.000 0.626 164 G HN 0.470 nan 8.290 nan 0.000 0.540 165 K N -0.478 119.891 120.400 -0.052 0.000 2.228 165 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 165 K C 1.315 177.859 176.600 -0.093 0.000 1.045 165 K CA 1.761 57.960 56.287 -0.146 0.000 0.931 165 K CB 0.113 32.391 32.500 -0.370 0.000 0.727 165 K HN 0.703 nan 8.250 nan 0.000 0.458 166 I N 0.000 120.569 120.570 -0.002 0.000 2.984 166 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 166 I CA 0.000 61.323 61.300 0.038 0.000 1.566 166 I CB 0.000 38.054 38.000 0.090 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494