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 2evv_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTFEVXIQTD SKGYLDAKFG GNAPKAFLNS NGLPTYSPKI SWQKVEGAQS DATA SEQUENCE YALELIDHDA QKVCGXPFVH WVVGNIAHNV LEENASXXDK RIVQGVNSLT DATA SEQUENCE QGFIRSPLNE SEKQRSNLNN SVYIGPXPPN GDHHYLIQVY ALDIPKLALK DATA SEQUENCE APFFLGDLHD KXRNHIIAIG RKEFLYKQF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.661 176.600 0.101 0.000 0.988 2 K CA 0.000 56.340 56.287 0.089 0.000 0.838 2 K CB 0.000 32.567 32.500 0.111 0.000 1.064 3 T N 0.789 115.410 114.554 0.112 0.000 2.896 3 T HA 0.798 5.148 4.350 0.000 0.000 0.297 3 T C -1.728 173.081 174.700 0.181 0.000 1.108 3 T CA -0.684 61.440 62.100 0.041 0.000 1.004 3 T CB 0.755 69.609 68.868 -0.023 0.000 1.159 3 T HN 0.423 nan 8.240 nan 0.000 0.499 4 F N -0.780 119.187 119.950 0.030 0.000 2.645 4 F HA 0.718 5.245 4.527 0.000 0.000 0.310 4 F C -0.512 175.321 175.800 0.055 0.000 1.102 4 F CA -1.317 56.719 58.000 0.060 0.000 0.952 4 F CB 1.130 40.197 39.000 0.111 0.000 1.326 4 F HN 0.473 nan 8.300 nan 0.000 0.456 5 E N 1.518 121.875 120.200 0.261 0.000 2.373 5 E HA 0.560 4.911 4.350 0.000 0.000 0.267 5 E C -1.154 175.616 176.600 0.285 0.000 1.032 5 E CA -0.423 56.079 56.400 0.170 0.000 0.889 5 E CB 1.356 31.143 29.700 0.145 0.000 0.984 5 E HN 0.590 nan 8.360 nan 0.000 0.425 9 Q N 5.123 124.881 119.800 -0.069 0.000 2.297 9 Q HA 0.462 4.802 4.340 0.000 0.000 0.267 9 Q C -0.751 175.239 176.000 -0.017 0.000 1.006 9 Q CA 0.301 56.089 55.803 -0.025 0.000 0.896 9 Q CB 0.804 29.536 28.738 -0.010 0.000 1.186 9 Q HN 0.664 nan 8.270 nan 0.000 0.392 10 T N 0.163 114.735 114.554 0.029 0.000 2.864 10 T HA 0.308 4.658 4.350 0.000 0.000 0.289 10 T C -0.393 174.357 174.700 0.083 0.000 1.082 10 T CA -1.122 61.018 62.100 0.066 0.000 1.009 10 T CB 0.974 69.897 68.868 0.092 0.000 1.234 10 T HN 0.474 nan 8.240 nan 0.000 0.526 11 D N 0.993 121.463 120.400 0.117 0.000 2.371 11 D HA 0.001 4.642 4.640 0.000 0.000 0.231 11 D C 1.687 178.047 176.300 0.100 0.000 1.283 11 D CA 0.938 55.008 54.000 0.117 0.000 0.884 11 D CB 0.495 41.410 40.800 0.192 0.000 1.235 11 D HN 0.718 nan 8.370 nan 0.000 0.503 12 S N 0.423 116.172 115.700 0.083 0.000 2.399 12 S HA -0.154 4.316 4.470 0.000 0.000 0.231 12 S C 1.317 175.977 174.600 0.100 0.000 1.022 12 S CA 0.972 59.217 58.200 0.075 0.000 0.983 12 S CB 0.014 63.247 63.200 0.055 0.000 0.803 12 S HN 0.401 nan 8.310 nan 0.000 0.480 13 K N 0.564 121.050 120.400 0.144 0.000 2.410 13 K HA 0.294 4.614 4.320 0.000 0.000 0.200 13 K C 1.059 177.811 176.600 0.253 0.000 1.023 13 K CA 0.360 56.771 56.287 0.207 0.000 1.149 13 K CB 0.024 32.664 32.500 0.233 0.000 0.859 13 K HN 0.580 nan 8.250 nan 0.000 0.514 14 G N 0.666 109.571 108.800 0.174 0.000 2.176 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 14 G C -0.413 174.500 174.900 0.022 0.000 0.979 14 G CA -0.199 44.945 45.100 0.074 0.000 0.641 14 G HN 0.248 nan 8.290 nan 0.000 0.530 15 Y N -0.148 120.203 120.300 0.084 0.000 2.327 15 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 15 Y C 0.782 176.741 175.900 0.097 0.000 1.035 15 Y CA -1.007 57.150 58.100 0.095 0.000 1.165 15 Y CB 1.236 39.704 38.460 0.013 0.000 1.181 15 Y HN 0.238 nan 8.280 nan 0.000 0.494 16 L N 3.796 125.178 121.223 0.266 0.000 2.490 16 L HA 0.072 4.412 4.340 0.000 0.000 0.274 16 L C 0.211 177.233 176.870 0.253 0.000 1.201 16 L CA 0.002 54.944 54.840 0.170 0.000 0.869 16 L CB 0.139 42.188 42.059 -0.016 0.000 1.123 16 L HN 0.640 nan 8.230 nan 0.000 0.484 17 D N 3.156 123.708 120.400 0.254 0.000 2.478 17 D HA 0.073 4.713 4.640 0.000 0.000 0.234 17 D C 1.146 177.526 176.300 0.133 0.000 1.154 17 D CA 0.944 55.026 54.000 0.136 0.000 0.874 17 D CB 1.247 42.083 40.800 0.059 0.000 1.198 17 D HN 0.764 nan 8.370 nan 0.000 0.455 18 A N 3.870 126.672 122.820 -0.031 0.000 1.958 18 A HA -0.286 4.034 4.320 0.000 0.000 0.221 18 A C 1.979 179.570 177.584 0.012 0.000 1.178 18 A CA 1.971 54.016 52.037 0.014 0.000 0.642 18 A CB -0.566 18.399 19.000 -0.058 0.000 0.816 18 A HN 0.770 nan 8.150 nan 0.000 0.453 19 K N -1.508 118.678 120.400 -0.356 0.000 2.127 19 K HA -0.233 4.087 4.320 0.000 0.000 0.212 19 K C 0.991 177.272 176.600 -0.532 0.000 1.050 19 K CA 2.178 57.968 56.287 -0.827 0.000 0.929 19 K CB -0.407 31.136 32.500 -1.595 0.000 0.715 19 K HN 0.642 nan 8.250 nan 0.000 0.457 20 F N -0.408 119.548 119.950 0.011 0.000 2.660 20 F HA 0.195 4.722 4.527 0.000 0.000 0.302 20 F C 1.068 176.815 175.800 -0.089 0.000 1.103 20 F CA -0.370 57.634 58.000 0.007 0.000 1.340 20 F CB 1.000 39.955 39.000 -0.074 0.000 1.048 20 F HN 0.001 nan 8.300 nan 0.000 0.551 21 G N -1.129 107.639 108.800 -0.053 0.000 2.749 21 G HA2 0.389 4.349 3.960 0.000 0.000 0.300 21 G HA3 0.389 4.349 3.960 0.000 0.000 0.300 21 G C 0.712 175.494 174.900 -0.197 0.000 1.352 21 G CA -0.155 44.659 45.100 -0.478 0.000 0.789 21 G HN -0.059 nan 8.290 nan 0.000 0.509 22 G N -0.262 108.316 108.800 -0.371 0.000 2.501 22 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 22 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 22 G C 1.058 175.949 174.900 -0.015 0.000 1.114 22 G CA 1.077 45.874 45.100 -0.506 0.000 0.757 22 G HN 0.412 nan 8.290 nan 0.000 0.559 23 N N 0.717 119.587 118.700 0.285 0.000 2.336 23 N HA 0.183 4.923 4.740 0.000 0.000 0.189 23 N C 1.222 176.831 175.510 0.165 0.000 1.113 23 N CA 0.407 53.638 53.050 0.301 0.000 0.858 23 N CB 0.220 38.862 38.487 0.258 0.000 0.970 23 N HN 0.323 nan 8.380 nan 0.000 0.471 24 A N 2.273 125.169 122.820 0.125 0.000 2.586 24 A HA 0.159 4.479 4.320 0.000 0.000 0.231 24 A C -1.965 175.673 177.584 0.089 0.000 1.055 24 A CA -0.482 51.585 52.037 0.050 0.000 0.756 24 A CB -0.488 18.528 19.000 0.028 0.000 0.988 24 A HN 0.020 nan 8.150 nan 0.000 0.509 25 P HA 0.039 nan 4.420 nan 0.000 0.266 25 P C 0.818 178.182 177.300 0.108 0.000 1.195 25 P CA -0.205 62.968 63.100 0.122 0.000 0.768 25 P CB 0.502 32.307 31.700 0.175 0.000 0.838 26 K N 2.694 123.119 120.400 0.041 0.000 2.163 26 K HA -0.296 4.024 4.320 0.000 0.000 0.210 26 K C 1.694 178.260 176.600 -0.056 0.000 1.048 26 K CA 2.059 58.349 56.287 0.005 0.000 0.928 26 K CB -0.546 31.949 32.500 -0.008 0.000 0.716 26 K HN 0.540 nan 8.250 nan 0.000 0.459 27 A N -0.223 122.515 122.820 -0.137 0.000 2.076 27 A HA -0.128 4.192 4.320 0.000 0.000 0.220 27 A C 1.556 178.819 177.584 -0.535 0.000 1.160 27 A CA 1.217 53.042 52.037 -0.353 0.000 0.653 27 A CB -0.409 18.289 19.000 -0.502 0.000 0.801 27 A HN 0.330 nan 8.150 nan 0.000 0.455 28 F N -0.781 119.042 119.950 -0.211 0.000 2.721 28 F HA 0.349 4.876 4.527 0.000 0.000 0.301 28 F C 0.590 176.310 175.800 -0.134 0.000 1.096 28 F CA -0.223 57.594 58.000 -0.304 0.000 1.308 28 F CB 0.111 38.838 39.000 -0.454 0.000 1.086 28 F HN -0.029 nan 8.300 nan 0.000 0.587 29 L N 0.779 122.032 121.223 0.050 0.000 2.421 29 L HA 0.248 4.588 4.340 0.000 0.000 0.263 29 L C 0.554 177.437 176.870 0.022 0.000 1.122 29 L CA -0.668 54.199 54.840 0.045 0.000 0.804 29 L CB 0.783 42.862 42.059 0.033 0.000 1.150 29 L HN 0.206 nan 8.230 nan 0.000 0.457 30 N N -0.953 117.766 118.700 0.032 0.000 2.327 30 N HA 0.014 4.754 4.740 0.000 0.000 0.257 30 N C 0.949 176.465 175.510 0.011 0.000 1.281 30 N CA -0.045 53.019 53.050 0.023 0.000 0.942 30 N CB 0.675 39.181 38.487 0.033 0.000 1.199 30 N HN 0.661 nan 8.380 nan 0.000 0.532 31 S N -0.480 115.225 115.700 0.008 0.000 2.447 31 S HA -0.111 4.359 4.470 0.000 0.000 0.233 31 S C 0.858 175.465 174.600 0.011 0.000 1.006 31 S CA 0.477 58.680 58.200 0.005 0.000 0.957 31 S CB -0.488 62.714 63.200 0.003 0.000 0.773 31 S HN 0.594 nan 8.310 nan 0.000 0.507 32 N N 1.376 120.086 118.700 0.016 0.000 2.370 32 N HA 0.188 4.928 4.740 0.000 0.000 0.198 32 N C 1.197 176.723 175.510 0.025 0.000 1.156 32 N CA 0.715 53.777 53.050 0.021 0.000 0.839 32 N CB 0.387 38.887 38.487 0.021 0.000 0.989 32 N HN 0.700 nan 8.380 nan 0.000 0.468 33 G N 0.708 109.522 108.800 0.024 0.000 2.179 33 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 33 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 33 G C -0.009 174.897 174.900 0.010 0.000 0.977 33 G CA -0.115 45.003 45.100 0.030 0.000 0.641 33 G HN 0.284 nan 8.290 nan 0.000 0.533 34 L N 1.687 122.911 121.223 0.002 0.000 2.326 34 L HA 0.400 4.740 4.340 0.000 0.000 0.278 34 L C -1.680 175.183 176.870 -0.010 0.000 1.092 34 L CA -2.130 52.695 54.840 -0.025 0.000 0.810 34 L CB 1.010 43.062 42.059 -0.013 0.000 1.153 34 L HN -0.084 nan 8.230 nan 0.000 0.439 35 P HA 0.059 nan 4.420 nan 0.000 0.268 35 P C 0.337 177.696 177.300 0.099 0.000 1.485 35 P CA -0.217 62.894 63.100 0.018 0.000 1.102 35 P CB 0.112 31.767 31.700 -0.074 0.000 1.501 36 T N -1.078 113.572 114.554 0.160 0.000 3.176 36 T HA 0.118 4.469 4.350 0.000 0.000 0.263 36 T C 0.046 174.893 174.700 0.245 0.000 1.021 36 T CA -0.326 61.898 62.100 0.207 0.000 0.905 36 T CB -0.720 68.217 68.868 0.114 0.000 1.057 36 T HN 0.172 nan 8.240 nan 0.000 0.558 37 Y N 3.664 124.038 120.300 0.123 0.000 2.518 37 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 37 Y C 0.399 176.209 175.900 -0.150 0.000 0.982 37 Y CA -1.096 57.023 58.100 0.031 0.000 1.234 37 Y CB 0.502 39.034 38.460 0.120 0.000 1.114 37 Y HN 0.344 nan 8.280 nan 0.000 0.515 38 S N 7.352 122.566 115.700 -0.811 0.000 2.584 38 S HA 0.558 5.028 4.470 0.000 0.000 0.273 38 S C -2.870 171.241 174.600 -0.815 0.000 1.311 38 S CA -1.482 55.860 58.200 -1.430 0.000 1.034 38 S CB 1.302 63.424 63.200 -1.795 0.000 0.939 38 S HN 0.502 nan 8.310 nan 0.000 0.513 39 P HA 0.300 nan 4.420 nan 0.000 0.284 39 P C -0.828 176.167 177.300 -0.508 0.000 1.258 39 P CA -0.881 61.524 63.100 -1.158 0.000 0.824 39 P CB 0.549 31.236 31.700 -1.689 0.000 1.038 40 K N 2.438 122.629 120.400 -0.347 0.000 2.472 40 K HA 0.158 4.478 4.320 0.000 0.000 0.280 40 K C -0.632 175.897 176.600 -0.118 0.000 1.028 40 K CA 0.315 56.508 56.287 -0.157 0.000 1.045 40 K CB -0.433 32.003 32.500 -0.106 0.000 0.902 40 K HN 0.409 nan 8.250 nan 0.000 0.478 41 I N 3.458 124.037 120.570 0.015 0.000 2.582 41 I HA 0.208 4.378 4.170 0.000 0.000 0.292 41 I C -0.654 175.560 176.117 0.162 0.000 1.066 41 I CA -0.586 60.798 61.300 0.141 0.000 1.053 41 I CB 2.276 40.441 38.000 0.276 0.000 1.241 41 I HN 0.745 nan 8.210 nan 0.000 0.421 42 S N 3.739 119.538 115.700 0.165 0.000 2.618 42 S HA 0.857 5.327 4.470 0.000 0.000 0.277 42 S C -1.547 173.205 174.600 0.254 0.000 1.138 42 S CA -0.805 57.331 58.200 -0.106 0.000 0.844 42 S CB 2.091 65.164 63.200 -0.211 0.000 1.127 42 S HN 0.762 nan 8.310 nan 0.000 0.474 43 W N -0.846 120.423 121.300 -0.052 0.000 3.066 43 W HA 0.632 5.292 4.660 0.000 0.000 0.330 43 W C -1.532 174.950 176.519 -0.062 0.000 1.253 43 W CA -1.113 56.245 57.345 0.021 0.000 1.187 43 W CB 0.330 29.882 29.460 0.154 0.000 1.434 43 W HN 0.682 nan 8.180 nan 0.000 0.572 44 Q N 2.569 122.502 119.800 0.222 0.000 2.352 44 Q HA 0.124 4.464 4.340 0.000 0.000 0.260 44 Q C 0.256 176.232 176.000 -0.040 0.000 0.976 44 Q CA -0.446 55.391 55.803 0.056 0.000 0.881 44 Q CB 1.036 29.852 28.738 0.131 0.000 1.235 44 Q HN 0.283 nan 8.270 nan 0.000 0.419 45 K N 1.637 121.998 120.400 -0.065 0.000 2.436 45 K HA 0.111 4.431 4.320 0.000 0.000 0.275 45 K C -0.964 175.648 176.600 0.019 0.000 0.999 45 K CA -0.017 56.272 56.287 0.003 0.000 0.980 45 K CB 0.752 33.263 32.500 0.017 0.000 0.919 45 K HN 0.479 nan 8.250 nan 0.000 0.484 46 V N 3.585 123.534 119.914 0.058 0.000 2.448 46 V HA 0.208 4.328 4.120 0.000 0.000 0.295 46 V C -0.771 175.332 176.094 0.016 0.000 1.025 46 V CA -0.773 61.528 62.300 0.001 0.000 0.859 46 V CB 1.520 33.290 31.823 -0.089 0.000 0.988 46 V HN 0.882 nan 8.190 nan 0.000 0.431 47 E N 4.843 125.055 120.200 0.021 0.000 2.417 47 E HA 0.461 4.811 4.350 0.000 0.000 0.261 47 E C 1.121 177.721 176.600 -0.001 0.000 1.000 47 E CA 1.642 58.051 56.400 0.014 0.000 0.919 47 E CB 0.559 30.271 29.700 0.019 0.000 0.955 47 E HN 1.394 nan 8.360 nan 0.000 0.455 48 G N 2.788 111.580 108.800 -0.013 0.000 2.213 48 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 48 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 48 G C 0.368 175.228 174.900 -0.066 0.000 0.991 48 G CA -0.062 45.022 45.100 -0.027 0.000 0.629 48 G HN 0.955 nan 8.290 nan 0.000 0.517 49 A N 0.529 123.286 122.820 -0.105 0.000 2.515 49 A HA 0.549 4.869 4.320 0.000 0.000 0.263 49 A C 1.206 178.659 177.584 -0.219 0.000 1.096 49 A CA 1.196 53.085 52.037 -0.247 0.000 0.769 49 A CB 0.160 18.899 19.000 -0.436 0.000 1.040 49 A HN 0.516 nan 8.150 nan 0.000 0.505 50 Q N 0.996 120.671 119.800 -0.210 0.000 2.396 50 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 50 Q C 0.239 176.126 176.000 -0.188 0.000 0.906 50 Q CA 0.956 56.665 55.803 -0.157 0.000 0.927 50 Q CB 0.241 28.912 28.738 -0.112 0.000 1.069 50 Q HN 1.000 nan 8.270 nan 0.000 0.523 51 S N -1.384 114.140 115.700 -0.294 0.000 2.595 51 S HA 0.499 4.969 4.470 0.000 0.000 0.270 51 S C -1.540 172.839 174.600 -0.369 0.000 1.145 51 S CA -0.928 57.136 58.200 -0.228 0.000 0.825 51 S CB 0.613 63.743 63.200 -0.116 0.000 1.107 51 S HN 0.103 nan 8.310 nan 0.000 0.461 52 Y N 0.174 120.515 120.300 0.068 0.000 2.549 52 Y HA 0.898 5.448 4.550 0.000 0.000 0.339 52 Y C 0.559 176.482 175.900 0.039 0.000 1.053 52 Y CA -0.363 57.797 58.100 0.100 0.000 1.105 52 Y CB 2.021 40.647 38.460 0.277 0.000 1.258 52 Y HN 1.184 nan 8.280 nan 0.000 0.478 53 A N 1.605 124.528 122.820 0.172 0.000 2.527 53 A HA 0.878 5.198 4.320 0.000 0.000 0.293 53 A C -2.098 175.525 177.584 0.065 0.000 1.117 53 A CA -0.800 51.276 52.037 0.065 0.000 0.723 53 A CB 1.869 20.855 19.000 -0.024 0.000 1.313 53 A HN 0.795 nan 8.150 nan 0.000 0.411 54 L N 0.624 121.835 121.223 -0.021 0.000 2.455 54 L HA 0.662 5.002 4.340 0.000 0.000 0.264 54 L C -0.897 175.967 176.870 -0.010 0.000 0.968 54 L CA -0.324 54.474 54.840 -0.069 0.000 0.827 54 L CB 1.987 43.897 42.059 -0.250 0.000 1.317 54 L HN 0.950 nan 8.230 nan 0.000 0.407 55 E N 4.257 124.518 120.200 0.102 0.000 2.238 55 E HA 0.550 4.900 4.350 0.000 0.000 0.267 55 E C -1.673 175.033 176.600 0.175 0.000 0.887 55 E CA -1.013 55.477 56.400 0.150 0.000 0.769 55 E CB 2.905 32.742 29.700 0.229 0.000 1.187 55 E HN 0.381 nan 8.360 nan 0.000 0.416 56 L N 3.651 125.032 121.223 0.262 0.000 2.377 56 L HA 0.522 4.862 4.340 0.000 0.000 0.270 56 L C -1.538 175.529 176.870 0.328 0.000 0.991 56 L CA -0.858 54.178 54.840 0.327 0.000 0.851 56 L CB 1.177 43.538 42.059 0.503 0.000 1.218 56 L HN 0.769 nan 8.230 nan 0.000 0.420 57 I N 3.316 124.012 120.570 0.210 0.000 2.646 57 I HA 0.602 4.772 4.170 0.000 0.000 0.299 57 I C -1.196 174.979 176.117 0.097 0.000 1.036 57 I CA -0.061 61.336 61.300 0.161 0.000 1.074 57 I CB 1.953 39.968 38.000 0.024 0.000 1.258 57 I HN 0.638 nan 8.210 nan 0.000 0.430 58 D N 4.356 124.888 120.400 0.220 0.000 2.454 58 D HA 0.293 4.933 4.640 0.000 0.000 0.225 58 D C 0.571 176.846 176.300 -0.041 0.000 1.081 58 D CA 0.135 54.160 54.000 0.042 0.000 0.864 58 D CB 0.453 41.447 40.800 0.324 0.000 1.040 58 D HN 0.685 nan 8.370 nan 0.000 0.517 59 H N 1.380 120.413 119.070 -0.062 0.000 2.421 59 H HA -0.070 4.486 4.556 0.000 0.000 0.298 59 H C 0.671 175.919 175.328 -0.133 0.000 1.087 59 H CA 0.826 56.828 56.048 -0.076 0.000 1.330 59 H CB 0.566 30.271 29.762 -0.095 0.000 1.388 59 H HN 0.365 nan 8.280 nan 0.000 0.526 60 D N 0.180 120.484 120.400 -0.160 0.000 2.392 60 D HA -0.023 4.617 4.640 0.000 0.000 0.228 60 D C 1.784 177.921 176.300 -0.272 0.000 1.003 60 D CA 0.608 54.375 54.000 -0.389 0.000 0.917 60 D CB -0.037 40.197 40.800 -0.945 0.000 0.890 60 D HN 0.462 nan 8.370 nan 0.000 0.532 61 A N -0.006 122.799 122.820 -0.025 0.000 2.123 61 A HA -0.095 4.225 4.320 0.000 0.000 0.214 61 A C 2.020 179.659 177.584 0.092 0.000 1.152 61 A CA 0.410 52.522 52.037 0.125 0.000 0.728 61 A CB -0.237 18.898 19.000 0.225 0.000 0.814 61 A HN 0.134 nan 8.150 nan 0.000 0.464 62 Q N 0.236 120.066 119.800 0.050 0.000 2.096 62 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 62 Q C 2.047 178.062 176.000 0.026 0.000 0.982 62 Q CA 2.025 57.850 55.803 0.038 0.000 0.850 62 Q CB -0.145 28.604 28.738 0.018 0.000 0.901 62 Q HN 0.698 nan 8.270 nan 0.000 0.422 63 K N -0.506 119.899 120.400 0.009 0.000 2.209 63 K HA -0.112 4.208 4.320 0.000 0.000 0.204 63 K C 1.716 178.341 176.600 0.042 0.000 1.048 63 K CA 1.151 57.446 56.287 0.013 0.000 0.940 63 K CB 0.188 32.684 32.500 -0.007 0.000 0.729 63 K HN 0.074 nan 8.250 nan 0.000 0.451 64 V N 0.223 120.178 119.914 0.069 0.000 2.426 64 V HA -0.156 3.964 4.120 0.000 0.000 0.242 64 V C 2.087 178.228 176.094 0.077 0.000 1.036 64 V CA 1.471 63.825 62.300 0.091 0.000 1.044 64 V CB 0.263 32.169 31.823 0.139 0.000 0.688 64 V HN 0.740 nan 8.190 nan 0.000 0.462 65 C N -1.244 118.105 119.300 0.081 0.000 3.642 65 C HA 0.762 5.222 4.460 0.000 0.000 0.305 65 C C 1.026 176.043 174.990 0.045 0.000 1.492 65 C CA -0.413 58.647 59.018 0.070 0.000 1.809 65 C CB -0.537 27.262 27.740 0.100 0.000 2.639 65 C HN 0.908 nan 8.230 nan 0.000 0.672 69 F N 1.300 121.259 119.950 0.015 0.000 2.404 69 F HA 0.500 5.027 4.527 0.000 0.000 0.345 69 F C 0.024 175.786 175.800 -0.063 0.000 1.110 69 F CA -0.380 57.589 58.000 -0.051 0.000 1.130 69 F CB 1.251 40.192 39.000 -0.098 0.000 1.129 69 F HN 0.064 nan 8.300 nan 0.000 0.500 70 V N 7.168 126.813 119.914 -0.448 0.000 2.368 70 V HA 0.082 4.202 4.120 0.000 0.000 0.266 70 V C 0.777 176.791 176.094 -0.133 0.000 1.045 70 V CA -0.150 62.048 62.300 -0.170 0.000 0.899 70 V CB 0.647 32.382 31.823 -0.147 0.000 1.006 70 V HN 0.836 nan 8.190 nan 0.000 0.470 71 H N 3.128 122.342 119.070 0.239 0.000 2.520 71 H HA 0.086 4.642 4.556 0.000 0.000 0.279 71 H C -0.294 175.159 175.328 0.208 0.000 0.990 71 H CA 0.689 56.865 56.048 0.213 0.000 1.288 71 H CB 0.882 30.738 29.762 0.157 0.000 1.446 71 H HN 0.586 nan 8.280 nan 0.000 0.538 72 W N 0.625 122.025 121.300 0.167 0.000 3.707 72 W HA 0.347 5.007 4.660 0.000 0.000 0.294 72 W C -1.828 174.761 176.519 0.117 0.000 1.248 72 W CA -1.330 56.106 57.345 0.152 0.000 1.217 72 W CB 0.654 30.286 29.460 0.286 0.000 1.306 72 W HN -0.235 nan 8.180 nan 0.000 0.532 73 V N 6.764 126.754 119.914 0.127 0.000 2.623 73 V HA 0.852 4.972 4.120 0.000 0.000 0.304 73 V C -2.391 173.611 176.094 -0.154 0.000 1.054 73 V CA -0.652 61.620 62.300 -0.047 0.000 0.882 73 V CB 1.497 33.337 31.823 0.029 0.000 1.002 73 V HN 0.706 nan 8.190 nan 0.000 0.424 74 V N 6.153 125.945 119.914 -0.204 0.000 2.612 74 V HA 0.988 5.108 4.120 0.000 0.000 0.301 74 V C 0.144 176.211 176.094 -0.045 0.000 1.059 74 V CA 0.735 62.932 62.300 -0.172 0.000 0.886 74 V CB 1.497 33.007 31.823 -0.522 0.000 1.007 74 V HN 1.448 nan 8.190 nan 0.000 0.426 75 G N 3.279 112.111 108.800 0.055 0.000 2.667 75 G HA2 0.493 4.453 3.960 0.000 0.000 0.310 75 G HA3 0.493 4.453 3.960 0.000 0.000 0.310 75 G C -0.078 174.818 174.900 -0.006 0.000 1.259 75 G CA -0.486 44.608 45.100 -0.009 0.000 1.019 75 G HN 1.332 nan 8.290 nan 0.000 0.496 76 N N -1.278 117.403 118.700 -0.031 0.000 2.738 76 N HA -0.164 4.576 4.740 0.000 0.000 0.249 76 N C -0.394 175.129 175.510 0.022 0.000 1.047 76 N CA 0.082 53.118 53.050 -0.023 0.000 0.707 76 N CB -1.051 37.415 38.487 -0.035 0.000 0.937 76 N HN 0.418 nan 8.380 nan 0.000 0.545 77 I N 0.132 120.750 120.570 0.080 0.000 2.301 77 I HA 0.264 4.434 4.170 0.000 0.000 0.292 77 I C 1.446 177.651 176.117 0.147 0.000 1.046 77 I CA -0.247 61.143 61.300 0.151 0.000 1.282 77 I CB 1.237 39.413 38.000 0.292 0.000 1.409 77 I HN 0.245 nan 8.210 nan 0.000 0.484 78 A N 5.279 128.081 122.820 -0.030 0.000 2.167 78 A HA 0.061 4.381 4.320 0.000 0.000 0.214 78 A C 0.501 177.814 177.584 -0.453 0.000 1.151 78 A CA 0.998 52.869 52.037 -0.278 0.000 0.735 78 A CB -0.397 18.326 19.000 -0.462 0.000 0.802 78 A HN 0.799 nan 8.150 nan 0.000 0.467 79 H N -2.244 116.910 119.070 0.140 0.000 2.949 79 H HA 0.329 4.885 4.556 0.000 0.000 0.356 79 H C 0.008 175.145 175.328 -0.318 0.000 1.212 79 H CA -0.417 55.627 56.048 -0.006 0.000 1.136 79 H CB 0.807 30.512 29.762 -0.096 0.000 1.869 79 H HN 0.352 nan 8.280 nan 0.000 0.556 80 N N 0.414 118.790 118.700 -0.539 0.000 2.509 80 N HA 0.219 4.959 4.740 0.000 0.000 0.239 80 N C -1.057 173.410 175.510 -1.738 0.000 1.215 80 N CA -0.078 52.041 53.050 -1.551 0.000 0.882 80 N CB 0.189 37.940 38.487 -1.226 0.000 1.189 80 N HN 0.087 nan 8.380 nan 0.000 0.490 81 V N -0.550 118.676 119.914 -1.147 0.000 3.048 81 V HA 0.369 4.489 4.120 0.000 0.000 0.303 81 V C -0.694 175.212 176.094 -0.314 0.000 1.214 81 V CA -0.971 60.881 62.300 -0.746 0.000 0.984 81 V CB 2.140 33.739 31.823 -0.374 0.000 1.054 81 V HN 0.110 nan 8.190 nan 0.000 0.430 82 L N 2.482 123.651 121.223 -0.090 0.000 2.319 82 L HA 0.564 4.904 4.340 0.000 0.000 0.281 82 L C 0.214 177.095 176.870 0.017 0.000 1.005 82 L CA -0.335 54.543 54.840 0.064 0.000 0.828 82 L CB 1.674 43.857 42.059 0.206 0.000 1.227 82 L HN 0.658 nan 8.230 nan 0.000 0.415 83 E N 2.634 122.831 120.200 -0.005 0.000 2.391 83 E HA 0.027 4.377 4.350 0.000 0.000 0.255 83 E C -0.317 176.255 176.600 -0.046 0.000 1.187 83 E CA -0.177 56.204 56.400 -0.032 0.000 0.941 83 E CB 0.889 30.572 29.700 -0.029 0.000 1.010 83 E HN 0.530 nan 8.360 nan 0.000 0.458 84 E N 1.344 121.504 120.200 -0.068 0.000 2.452 84 E HA -0.161 4.189 4.350 0.000 0.000 0.261 84 E C 0.233 176.700 176.600 -0.220 0.000 0.987 84 E CA 0.614 56.934 56.400 -0.133 0.000 0.926 84 E CB 0.032 29.728 29.700 -0.006 0.000 0.934 84 E HN 0.658 nan 8.360 nan 0.000 0.452 85 N N 1.952 120.370 118.700 -0.471 0.000 2.850 85 N HA -0.302 4.438 4.740 0.000 0.000 0.249 85 N C 0.683 176.086 175.510 -0.179 0.000 1.060 85 N CA 0.347 53.101 53.050 -0.493 0.000 0.825 85 N CB -0.889 37.379 38.487 -0.365 0.000 1.132 85 N HN 0.536 nan 8.380 nan 0.000 0.564 86 A N 0.098 122.866 122.820 -0.087 0.000 1.978 86 A HA -0.051 4.269 4.320 0.000 0.000 0.220 86 A C 1.335 179.010 177.584 0.150 0.000 1.170 86 A CA 1.826 53.907 52.037 0.073 0.000 0.636 86 A CB -0.282 18.820 19.000 0.170 0.000 0.810 86 A HN 0.538 nan 8.150 nan 0.000 0.448 91 K N 1.797 122.237 120.400 0.067 0.000 2.367 91 K HA 0.212 4.532 4.320 0.000 0.000 0.194 91 K C 1.636 178.270 176.600 0.057 0.000 1.027 91 K CA 0.032 56.355 56.287 0.060 0.000 1.075 91 K CB 1.081 33.610 32.500 0.047 0.000 0.845 91 K HN 0.176 nan 8.250 nan 0.000 0.529 92 R N 1.136 121.672 120.500 0.060 0.000 2.112 92 R HA 0.141 4.481 4.340 0.000 0.000 0.216 92 R C 1.405 177.734 176.300 0.049 0.000 1.080 92 R CA 0.214 56.343 56.100 0.048 0.000 0.996 92 R CB -0.334 29.996 30.300 0.050 0.000 0.902 92 R HN 0.193 nan 8.270 nan 0.000 0.449 93 I N -0.989 119.622 120.570 0.068 0.000 2.882 93 I HA 0.223 4.393 4.170 0.000 0.000 0.286 93 I C 0.095 176.266 176.117 0.090 0.000 1.139 93 I CA -0.409 60.934 61.300 0.071 0.000 1.379 93 I CB 0.849 38.897 38.000 0.079 0.000 1.410 93 I HN -0.274 nan 8.210 nan 0.000 0.594 94 V N 4.057 124.035 119.914 0.106 0.000 2.628 94 V HA 0.443 4.563 4.120 0.000 0.000 0.306 94 V C -0.520 175.742 176.094 0.279 0.000 1.045 94 V CA -0.329 62.080 62.300 0.181 0.000 0.905 94 V CB 1.930 33.830 31.823 0.129 0.000 0.997 94 V HN 0.928 nan 8.190 nan 0.000 0.436 95 Q N 3.062 123.027 119.800 0.274 0.000 2.356 95 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 95 Q C -0.003 175.784 176.000 -0.355 0.000 1.058 95 Q CA -0.425 55.437 55.803 0.099 0.000 0.802 95 Q CB 2.211 31.042 28.738 0.155 0.000 1.303 95 Q HN 0.962 nan 8.270 nan 0.000 0.444 96 G N 0.543 108.925 108.800 -0.696 0.000 2.547 96 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 96 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 96 G C -0.491 174.047 174.900 -0.604 0.000 1.211 96 G CA -0.452 43.891 45.100 -1.261 0.000 0.950 96 G HN 0.417 nan 8.290 nan 0.000 0.504 97 V N 1.795 121.295 119.914 -0.691 0.000 2.508 97 V HA 0.109 4.229 4.120 0.000 0.000 0.281 97 V C 0.555 176.483 176.094 -0.276 0.000 1.041 97 V CA -0.743 61.252 62.300 -0.509 0.000 1.016 97 V CB 0.276 31.559 31.823 -0.899 0.000 0.984 97 V HN 0.901 nan 8.190 nan 0.000 0.478 98 N N 3.460 122.069 118.700 -0.153 0.000 2.364 98 N HA 0.145 4.885 4.740 0.000 0.000 0.264 98 N C 0.615 176.001 175.510 -0.206 0.000 1.263 98 N CA -0.468 52.502 53.050 -0.132 0.000 0.959 98 N CB 0.619 39.080 38.487 -0.044 0.000 1.204 98 N HN 0.333 nan 8.380 nan 0.000 0.550 99 S N -0.949 114.442 115.700 -0.514 0.000 2.631 99 S HA 0.204 4.674 4.470 0.000 0.000 0.217 99 S C 1.225 175.617 174.600 -0.347 0.000 0.958 99 S CA -0.372 57.402 58.200 -0.709 0.000 0.920 99 S CB -0.664 61.581 63.200 -1.592 0.000 0.776 99 S HN 0.445 nan 8.310 nan 0.000 0.517 100 L N 1.147 122.357 121.223 -0.021 0.000 2.478 100 L HA 0.030 4.370 4.340 0.000 0.000 0.223 100 L C 1.449 178.396 176.870 0.129 0.000 1.140 100 L CA 0.478 55.422 54.840 0.173 0.000 0.842 100 L CB -0.257 41.900 42.059 0.163 0.000 0.953 100 L HN 0.226 nan 8.230 nan 0.000 0.452 101 T N -0.316 114.301 114.554 0.105 0.000 2.926 101 T HA -0.019 4.331 4.350 0.000 0.000 0.307 101 T C 0.691 175.508 174.700 0.196 0.000 1.059 101 T CA -0.040 62.136 62.100 0.127 0.000 1.122 101 T CB 0.692 69.642 68.868 0.137 0.000 0.972 101 T HN 0.140 nan 8.240 nan 0.000 0.545 102 Q N 3.034 122.863 119.800 0.049 0.000 2.186 102 Q HA 0.252 4.592 4.340 0.000 0.000 0.241 102 Q C 1.314 177.119 176.000 -0.324 0.000 0.849 102 Q CA -0.071 55.643 55.803 -0.149 0.000 1.053 102 Q CB 0.898 29.582 28.738 -0.091 0.000 1.146 102 Q HN 0.873 nan 8.270 nan 0.000 0.475 103 G N 0.389 109.112 108.800 -0.129 0.000 3.126 103 G HA2 0.112 4.072 3.960 0.000 0.000 0.224 103 G HA3 0.112 4.072 3.960 0.000 0.000 0.224 103 G C 0.454 175.368 174.900 0.023 0.000 1.142 103 G CA -0.346 44.715 45.100 -0.065 0.000 0.759 103 G HN 0.276 nan 8.290 nan 0.000 0.550 104 F N -0.620 119.403 119.950 0.123 0.000 2.539 104 F HA 0.353 4.880 4.527 0.000 0.000 0.340 104 F C 1.514 177.297 175.800 -0.028 0.000 1.185 104 F CA -0.944 57.063 58.000 0.012 0.000 1.333 104 F CB 0.496 39.472 39.000 -0.039 0.000 1.152 104 F HN -0.097 nan 8.300 nan 0.000 0.602 105 I N 0.676 121.319 120.570 0.122 0.000 2.208 105 I HA -0.250 3.920 4.170 0.000 0.000 0.245 105 I C 2.363 178.523 176.117 0.072 0.000 1.097 105 I CA 1.536 62.864 61.300 0.047 0.000 1.363 105 I CB -0.491 37.511 38.000 0.002 0.000 1.051 105 I HN 0.648 nan 8.210 nan 0.000 0.413 106 R N 0.389 121.023 120.500 0.223 0.000 2.316 106 R HA 0.024 4.364 4.340 0.000 0.000 0.202 106 R C 1.192 177.566 176.300 0.125 0.000 1.029 106 R CA 0.115 56.330 56.100 0.191 0.000 1.018 106 R CB -0.341 30.105 30.300 0.242 0.000 0.888 106 R HN 0.265 nan 8.270 nan 0.000 0.471 107 S N 2.237 117.849 115.700 -0.146 0.000 2.563 107 S HA 0.059 4.529 4.470 0.000 0.000 0.284 107 S C -1.630 172.860 174.600 -0.184 0.000 1.331 107 S CA -1.226 56.709 58.200 -0.442 0.000 1.047 107 S CB 0.785 63.347 63.200 -1.063 0.000 0.859 107 S HN 0.041 nan 8.310 nan 0.000 0.514 108 P HA 0.239 nan 4.420 nan 0.000 0.253 108 P C -0.331 176.928 177.300 -0.068 0.000 1.459 108 P CA -0.012 63.052 63.100 -0.061 0.000 0.908 108 P CB -0.176 31.510 31.700 -0.023 0.000 1.470 109 L N 0.001 121.161 121.223 -0.104 0.000 2.421 109 L HA 0.271 4.611 4.340 0.000 0.000 0.263 109 L C 1.036 177.872 176.870 -0.057 0.000 1.122 109 L CA -0.940 53.853 54.840 -0.077 0.000 0.804 109 L CB 0.059 42.062 42.059 -0.093 0.000 1.150 109 L HN -0.122 nan 8.230 nan 0.000 0.457 110 N N 0.859 119.537 118.700 -0.037 0.000 2.344 110 N HA -0.086 4.654 4.740 0.000 0.000 0.236 110 N C 0.777 176.272 175.510 -0.025 0.000 1.279 110 N CA -0.032 53.003 53.050 -0.025 0.000 0.882 110 N CB 0.509 38.987 38.487 -0.016 0.000 1.110 110 N HN 0.539 nan 8.380 nan 0.000 0.436 111 E N 0.781 120.972 120.200 -0.015 0.000 2.097 111 E HA -0.197 4.153 4.350 0.000 0.000 0.196 111 E C 1.533 178.131 176.600 -0.003 0.000 1.000 111 E CA 1.978 58.374 56.400 -0.007 0.000 0.804 111 E CB -0.160 29.540 29.700 0.000 0.000 0.740 111 E HN 0.668 nan 8.360 nan 0.000 0.454 112 S N -0.341 115.358 115.700 -0.003 0.000 2.414 112 S HA -0.047 4.423 4.470 0.000 0.000 0.227 112 S C 1.726 176.323 174.600 -0.004 0.000 1.022 112 S CA 0.618 58.818 58.200 0.001 0.000 0.958 112 S CB -0.189 63.012 63.200 0.002 0.000 0.797 112 S HN 0.124 nan 8.310 nan 0.000 0.493 113 E N 2.031 122.223 120.200 -0.012 0.000 2.106 113 E HA -0.029 4.321 4.350 0.000 0.000 0.192 113 E C 1.934 178.518 176.600 -0.027 0.000 0.984 113 E CA 0.895 57.284 56.400 -0.019 0.000 0.806 113 E CB -0.251 29.434 29.700 -0.025 0.000 0.750 113 E HN 0.640 nan 8.360 nan 0.000 0.458 114 K N 0.631 121.011 120.400 -0.033 0.000 1.991 114 K HA -0.230 4.091 4.320 0.000 0.000 0.212 114 K C 2.274 178.876 176.600 0.003 0.000 1.049 114 K CA 1.632 57.899 56.287 -0.032 0.000 0.932 114 K CB -0.186 32.295 32.500 -0.032 0.000 0.717 114 K HN -0.052 nan 8.250 nan 0.000 0.441 115 Q N 1.285 121.093 119.800 0.014 0.000 2.096 115 Q HA -0.229 4.112 4.340 0.000 0.000 0.208 115 Q C 2.038 178.042 176.000 0.007 0.000 0.993 115 Q CA 1.870 57.686 55.803 0.022 0.000 0.862 115 Q CB -0.130 28.622 28.738 0.023 0.000 0.915 115 Q HN 0.173 nan 8.270 nan 0.000 0.416 116 R N -0.843 119.657 120.500 0.001 0.000 2.073 116 R HA -0.109 4.231 4.340 0.000 0.000 0.234 116 R C 2.503 178.799 176.300 -0.007 0.000 1.134 116 R CA 1.517 57.616 56.100 -0.002 0.000 0.952 116 R CB -0.596 29.703 30.300 -0.002 0.000 0.850 116 R HN 0.340 nan 8.270 nan 0.000 0.433 117 S N 0.417 116.111 115.700 -0.011 0.000 2.382 117 S HA -0.119 4.351 4.470 0.000 0.000 0.228 117 S C 1.534 176.124 174.600 -0.016 0.000 1.027 117 S CA 1.416 59.609 58.200 -0.012 0.000 0.991 117 S CB -0.230 62.957 63.200 -0.021 0.000 0.823 117 S HN 0.403 nan 8.310 nan 0.000 0.469 118 N N 1.602 120.290 118.700 -0.020 0.000 2.058 118 N HA -0.033 4.707 4.740 0.000 0.000 0.191 118 N C 1.810 177.259 175.510 -0.101 0.000 1.037 118 N CA 1.399 54.406 53.050 -0.072 0.000 0.848 118 N CB -0.854 37.593 38.487 -0.067 0.000 1.021 118 N HN 0.376 nan 8.380 nan 0.000 0.422 119 L N 0.981 122.168 121.223 -0.060 0.000 2.013 119 L HA -0.186 4.154 4.340 0.000 0.000 0.212 119 L C 1.648 178.499 176.870 -0.032 0.000 1.073 119 L CA 1.154 55.968 54.840 -0.044 0.000 0.753 119 L CB -0.514 41.536 42.059 -0.014 0.000 0.890 119 L HN 0.130 nan 8.230 nan 0.000 0.432 120 N N -0.186 118.502 118.700 -0.019 0.000 2.453 120 N HA -0.122 4.618 4.740 0.000 0.000 0.183 120 N C 0.984 176.489 175.510 -0.007 0.000 1.041 120 N CA 0.815 53.862 53.050 -0.006 0.000 0.900 120 N CB -0.162 38.325 38.487 0.001 0.000 0.961 120 N HN 0.343 nan 8.380 nan 0.000 0.443 121 N N -0.783 117.900 118.700 -0.028 0.000 2.234 121 N HA 0.109 4.849 4.740 0.000 0.000 0.227 121 N C -0.595 174.875 175.510 -0.067 0.000 1.151 121 N CA 0.078 53.109 53.050 -0.032 0.000 0.865 121 N CB 0.584 39.057 38.487 -0.024 0.000 1.066 121 N HN -0.097 nan 8.380 nan 0.000 0.515 122 S N 1.266 116.918 115.700 -0.079 0.000 3.983 122 S HA 0.218 4.688 4.470 0.000 0.000 0.194 122 S C 0.419 175.027 174.600 0.014 0.000 1.464 122 S CA -0.418 57.718 58.200 -0.107 0.000 1.021 122 S CB -0.531 62.582 63.200 -0.144 0.000 1.424 122 S HN 0.216 nan 8.310 nan 0.000 0.473 123 V N -1.152 118.805 119.914 0.072 0.000 3.253 123 V HA 0.588 4.708 4.120 0.000 0.000 0.300 123 V C -1.078 175.099 176.094 0.137 0.000 1.398 123 V CA -1.555 60.835 62.300 0.149 0.000 1.067 123 V CB 1.126 32.996 31.823 0.079 0.000 1.102 123 V HN 0.291 nan 8.190 nan 0.000 0.455 124 Y N 1.752 121.896 120.300 -0.261 0.000 2.402 124 Y HA 0.681 5.231 4.550 0.000 0.000 0.333 124 Y C -0.338 175.424 175.900 -0.230 0.000 1.076 124 Y CA -0.116 57.616 58.100 -0.613 0.000 1.299 124 Y CB 1.169 38.797 38.460 -1.386 0.000 1.197 124 Y HN 0.807 nan 8.280 nan 0.000 0.517 125 I N 6.451 126.697 120.570 -0.541 0.000 2.474 125 I HA 0.624 4.794 4.170 0.000 0.000 0.294 125 I C 0.117 175.792 176.117 -0.736 0.000 1.005 125 I CA -0.407 60.640 61.300 -0.422 0.000 1.113 125 I CB 1.516 39.470 38.000 -0.078 0.000 1.289 125 I HN 0.770 nan 8.210 nan 0.000 0.436 126 G N 6.491 114.910 108.800 -0.635 0.000 2.528 126 G HA2 0.561 4.521 3.960 0.000 0.000 0.289 126 G HA3 0.561 4.521 3.960 0.000 0.000 0.289 126 G C -2.687 171.872 174.900 -0.567 0.000 1.192 126 G CA -1.303 43.409 45.100 -0.647 0.000 0.921 126 G HN 0.467 nan 8.290 nan 0.000 0.512 130 P HA 0.068 nan 4.420 nan 0.000 0.252 130 P C 0.701 178.038 177.300 0.061 0.000 1.218 130 P CA 0.500 63.644 63.100 0.073 0.000 0.807 130 P CB 0.622 32.372 31.700 0.082 0.000 1.072 131 N N -0.352 118.400 118.700 0.086 0.000 2.387 131 N HA 0.233 4.973 4.740 0.000 0.000 0.176 131 N C 0.984 176.565 175.510 0.118 0.000 1.022 131 N CA 1.221 54.343 53.050 0.121 0.000 0.883 131 N CB 0.348 38.956 38.487 0.203 0.000 1.019 131 N HN 0.149 nan 8.380 nan 0.000 0.435 132 G N -1.009 107.876 108.800 0.141 0.000 2.315 132 G HA2 0.081 4.041 3.960 0.000 0.000 0.294 132 G HA3 0.081 4.041 3.960 0.000 0.000 0.294 132 G C -1.960 173.070 174.900 0.216 0.000 1.300 132 G CA -0.848 44.345 45.100 0.156 0.000 0.843 132 G HN -0.082 nan 8.290 nan 0.000 0.527 133 D N 0.578 121.119 120.400 0.235 0.000 2.423 133 D HA 0.364 5.004 4.640 0.000 0.000 0.238 133 D C 0.345 176.861 176.300 0.361 0.000 1.142 133 D CA 0.769 54.946 54.000 0.294 0.000 0.884 133 D CB 0.311 41.311 40.800 0.335 0.000 1.199 133 D HN 0.411 nan 8.370 nan 0.000 0.438 134 H N 0.020 119.160 119.070 0.117 0.000 2.670 134 H HA 0.311 4.868 4.556 0.000 0.000 0.361 134 H C -0.376 174.795 175.328 -0.261 0.000 1.169 134 H CA -0.867 55.132 56.048 -0.083 0.000 1.198 134 H CB 1.306 30.905 29.762 -0.272 0.000 1.700 134 H HN 0.372 nan 8.280 nan 0.000 0.542 135 H N 0.399 119.310 119.070 -0.264 0.000 2.482 135 H HA 0.216 4.772 4.556 0.000 0.000 0.344 135 H C -1.037 173.865 175.328 -0.709 0.000 1.151 135 H CA 0.139 55.985 56.048 -0.336 0.000 1.300 135 H CB 0.647 30.279 29.762 -0.217 0.000 1.494 135 H HN 0.387 nan 8.280 nan 0.000 0.542 136 Y N 0.994 121.041 120.300 -0.420 0.000 2.442 136 Y HA 0.287 4.837 4.550 0.000 0.000 0.344 136 Y C -0.971 174.648 175.900 -0.467 0.000 0.976 136 Y CA -0.988 56.763 58.100 -0.581 0.000 1.040 136 Y CB 1.629 39.385 38.460 -1.174 0.000 1.228 136 Y HN 0.409 nan 8.280 nan 0.000 0.451 137 L N 4.843 125.968 121.223 -0.164 0.000 2.296 137 L HA 0.667 5.007 4.340 0.000 0.000 0.286 137 L C -1.267 175.621 176.870 0.031 0.000 1.023 137 L CA -0.288 54.503 54.840 -0.082 0.000 0.812 137 L CB 0.538 42.517 42.059 -0.135 0.000 1.223 137 L HN 0.533 nan 8.230 nan 0.000 0.421 138 I N 4.757 125.383 120.570 0.092 0.000 2.331 138 I HA 0.384 4.554 4.170 0.000 0.000 0.292 138 I C -0.227 175.883 176.117 -0.011 0.000 0.998 138 I CA -0.257 61.111 61.300 0.112 0.000 1.267 138 I CB 1.402 39.507 38.000 0.175 0.000 1.386 138 I HN 0.641 nan 8.210 nan 0.000 0.476 139 Q N 5.391 125.161 119.800 -0.050 0.000 2.330 139 Q HA 0.615 4.955 4.340 0.000 0.000 0.269 139 Q C -1.645 174.167 176.000 -0.312 0.000 1.022 139 Q CA -0.638 55.040 55.803 -0.209 0.000 0.796 139 Q CB 2.351 30.990 28.738 -0.165 0.000 1.271 139 Q HN 0.510 nan 8.270 nan 0.000 0.450 140 V N 4.243 123.864 119.914 -0.488 0.000 2.555 140 V HA 0.458 4.579 4.120 0.000 0.000 0.302 140 V C -1.233 174.635 176.094 -0.377 0.000 1.038 140 V CA -0.677 61.354 62.300 -0.448 0.000 0.887 140 V CB 1.318 32.754 31.823 -0.644 0.000 0.991 140 V HN 0.695 nan 8.190 nan 0.000 0.434 141 Y N 2.099 122.386 120.300 -0.022 0.000 2.364 141 Y HA 0.738 5.288 4.550 0.000 0.000 0.340 141 Y C 0.424 176.411 175.900 0.145 0.000 0.975 141 Y CA -0.679 57.469 58.100 0.079 0.000 1.089 141 Y CB 1.946 40.390 38.460 -0.027 0.000 1.192 141 Y HN 0.707 nan 8.280 nan 0.000 0.454 142 A N 4.878 127.875 122.820 0.296 0.000 2.292 142 A HA 0.804 5.124 4.320 0.000 0.000 0.319 142 A C -1.013 176.543 177.584 -0.047 0.000 1.206 142 A CA -0.538 51.484 52.037 -0.024 0.000 0.835 142 A CB 0.318 19.289 19.000 -0.048 0.000 1.164 142 A HN 0.812 nan 8.150 nan 0.000 0.505 143 L N 1.391 122.505 121.223 -0.182 0.000 2.319 143 L HA 0.438 4.778 4.340 0.000 0.000 0.267 143 L C 0.516 177.321 176.870 -0.108 0.000 1.011 143 L CA -0.803 53.982 54.840 -0.092 0.000 0.818 143 L CB 1.974 43.971 42.059 -0.104 0.000 1.316 143 L HN 0.871 nan 8.230 nan 0.000 0.432 144 D N 0.035 120.422 120.400 -0.021 0.000 2.339 144 D HA 0.111 4.751 4.640 0.000 0.000 0.217 144 D C 0.053 176.332 176.300 -0.034 0.000 1.050 144 D CA 0.197 54.191 54.000 -0.010 0.000 0.856 144 D CB 0.533 41.365 40.800 0.053 0.000 0.922 144 D HN 0.178 nan 8.370 nan 0.000 0.518 145 I N 0.760 121.267 120.570 -0.105 0.000 2.603 145 I HA 0.300 4.470 4.170 0.000 0.000 0.300 145 I C -2.021 173.998 176.117 -0.163 0.000 1.017 145 I CA -2.846 58.354 61.300 -0.166 0.000 1.098 145 I CB 2.607 40.401 38.000 -0.343 0.000 1.279 145 I HN -0.341 nan 8.210 nan 0.000 0.437 146 P HA 0.067 nan 4.420 nan 0.000 0.245 146 P C -0.485 176.743 177.300 -0.119 0.000 1.199 146 P CA 0.433 63.461 63.100 -0.120 0.000 0.807 146 P CB 0.348 31.993 31.700 -0.093 0.000 1.002 147 K N 0.263 120.582 120.400 -0.134 0.000 2.601 147 K HA 0.364 4.684 4.320 0.000 0.000 0.249 147 K C -1.265 175.239 176.600 -0.160 0.000 0.966 147 K CA -0.770 55.441 56.287 -0.126 0.000 0.827 147 K CB 1.070 33.512 32.500 -0.096 0.000 1.178 147 K HN -0.259 nan 8.250 nan 0.000 0.437 148 L N 2.790 123.910 121.223 -0.171 0.000 2.349 148 L HA 0.353 4.693 4.340 0.000 0.000 0.275 148 L C 0.436 177.191 176.870 -0.190 0.000 1.115 148 L CA 0.056 54.774 54.840 -0.204 0.000 0.820 148 L CB 1.018 42.937 42.059 -0.233 0.000 1.135 148 L HN 0.775 nan 8.230 nan 0.000 0.445 149 A N 6.395 129.110 122.820 -0.176 0.000 2.990 149 A HA 0.515 4.835 4.320 0.000 0.000 0.282 149 A C -0.249 177.215 177.584 -0.199 0.000 1.688 149 A CA -0.114 51.834 52.037 -0.149 0.000 1.391 149 A CB -1.013 17.925 19.000 -0.103 0.000 1.112 149 A HN 0.586 nan 8.150 nan 0.000 0.588 150 L N 2.199 123.261 121.223 -0.269 0.000 2.406 150 L HA 0.461 4.801 4.340 0.000 0.000 0.272 150 L C -0.350 176.383 176.870 -0.229 0.000 0.980 150 L CA -0.680 53.908 54.840 -0.419 0.000 0.831 150 L CB 2.148 43.603 42.059 -1.006 0.000 1.253 150 L HN 0.243 nan 8.230 nan 0.000 0.406 151 K N 2.254 122.617 120.400 -0.062 0.000 2.221 151 K HA 0.658 4.978 4.320 0.000 0.000 0.258 151 K C -0.319 176.435 176.600 0.256 0.000 0.944 151 K CA -0.630 55.704 56.287 0.079 0.000 0.823 151 K CB 2.402 34.932 32.500 0.050 0.000 1.113 151 K HN 0.663 nan 8.250 nan 0.000 0.431 152 A N 4.541 127.536 122.820 0.292 0.000 2.565 152 A HA 0.178 4.498 4.320 0.000 0.000 0.237 152 A C -1.905 175.745 177.584 0.110 0.000 1.053 152 A CA -0.464 51.694 52.037 0.202 0.000 0.755 152 A CB -0.660 18.391 19.000 0.084 0.000 0.980 152 A HN 0.365 nan 8.150 nan 0.000 0.506 153 P HA 0.603 nan 4.420 nan 0.000 0.296 153 P C -1.095 176.232 177.300 0.045 0.000 1.306 153 P CA -0.131 62.936 63.100 -0.056 0.000 0.818 153 P CB 0.824 32.464 31.700 -0.101 0.000 0.969 154 F N 0.899 120.741 119.950 -0.180 0.000 2.613 154 F HA 0.746 5.273 4.527 0.000 0.000 0.314 154 F C -1.384 174.274 175.800 -0.238 0.000 1.075 154 F CA -1.453 56.497 58.000 -0.083 0.000 0.945 154 F CB 0.946 39.943 39.000 -0.004 0.000 1.310 154 F HN 0.028 nan 8.300 nan 0.000 0.467 155 F N 1.416 121.461 119.950 0.158 0.000 2.509 155 F HA 0.471 4.998 4.527 0.000 0.000 0.334 155 F C 1.091 176.985 175.800 0.157 0.000 1.060 155 F CA -0.874 57.157 58.000 0.053 0.000 0.997 155 F CB 0.972 39.999 39.000 0.045 0.000 1.271 155 F HN 0.569 nan 8.300 nan 0.000 0.488 156 L N 1.740 123.143 121.223 0.301 0.000 2.103 156 L HA -0.153 4.187 4.340 0.000 0.000 0.215 156 L C 2.136 179.186 176.870 0.301 0.000 1.080 156 L CA 2.312 57.313 54.840 0.268 0.000 0.764 156 L CB -1.286 40.893 42.059 0.199 0.000 0.890 156 L HN 0.808 nan 8.230 nan 0.000 0.435 157 G N -1.842 107.104 108.800 0.243 0.000 2.448 157 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 157 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 157 G C 1.247 176.261 174.900 0.190 0.000 1.135 157 G CA 0.677 45.880 45.100 0.170 0.000 0.784 157 G HN 0.441 nan 8.290 nan 0.000 0.543 158 D N 0.365 120.915 120.400 0.249 0.000 2.149 158 D HA -0.046 4.594 4.640 0.000 0.000 0.201 158 D C 2.421 178.787 176.300 0.110 0.000 0.972 158 D CA 0.054 54.171 54.000 0.196 0.000 0.835 158 D CB -0.073 40.902 40.800 0.292 0.000 0.966 158 D HN 0.200 nan 8.370 nan 0.000 0.476 159 L N 0.767 122.104 121.223 0.189 0.000 1.989 159 L HA -0.248 4.092 4.340 0.000 0.000 0.211 159 L C 2.304 179.109 176.870 -0.108 0.000 1.071 159 L CA 1.849 56.704 54.840 0.024 0.000 0.749 159 L CB -0.401 41.715 42.059 0.094 0.000 0.890 159 L HN 0.079 nan 8.230 nan 0.000 0.431 160 H N -0.217 118.823 119.070 -0.049 0.000 2.353 160 H HA -0.175 4.381 4.556 0.000 0.000 0.300 160 H C 1.957 177.255 175.328 -0.050 0.000 1.090 160 H CA 1.741 57.739 56.048 -0.084 0.000 1.327 160 H CB -0.024 29.707 29.762 -0.051 0.000 1.383 160 H HN 0.382 nan 8.280 nan 0.000 0.508 161 D N 0.608 121.064 120.400 0.093 0.000 2.106 161 D HA -0.105 4.535 4.640 0.000 0.000 0.191 161 D C 1.065 177.373 176.300 0.013 0.000 0.997 161 D CA 1.269 55.298 54.000 0.047 0.000 0.834 161 D CB -0.139 40.686 40.800 0.041 0.000 0.956 161 D HN 0.182 nan 8.370 nan 0.000 0.448 165 N N 2.394 121.038 118.700 -0.094 0.000 2.828 165 N HA -0.208 4.532 4.740 0.000 0.000 0.248 165 N C -0.302 174.977 175.510 -0.385 0.000 1.044 165 N CA 1.628 54.541 53.050 -0.229 0.000 0.851 165 N CB -1.099 37.212 38.487 -0.294 0.000 1.136 165 N HN 0.734 nan 8.380 nan 0.000 0.572 166 H N -0.709 118.347 119.070 -0.024 0.000 3.233 166 H HA 0.350 4.906 4.556 0.000 0.000 0.263 166 H C 0.486 175.802 175.328 -0.020 0.000 1.168 166 H CA -0.241 55.787 56.048 -0.033 0.000 1.159 166 H CB 1.020 30.748 29.762 -0.057 0.000 1.593 166 H HN 0.195 nan 8.280 nan 0.000 0.580 167 I N 3.279 123.902 120.570 0.088 0.000 2.322 167 I HA 0.036 4.206 4.170 0.000 0.000 0.292 167 I C 1.774 177.948 176.117 0.094 0.000 1.060 167 I CA -0.055 61.312 61.300 0.112 0.000 1.309 167 I CB 0.969 39.065 38.000 0.159 0.000 1.415 167 I HN 0.162 nan 8.210 nan 0.000 0.492 168 I N 3.352 123.977 120.570 0.091 0.000 3.462 168 I HA 0.549 4.719 4.170 0.000 0.000 0.290 168 I C 0.826 177.015 176.117 0.119 0.000 1.236 168 I CA 0.155 61.501 61.300 0.077 0.000 1.418 168 I CB 0.241 38.265 38.000 0.041 0.000 1.102 168 I HN 0.539 nan 8.210 nan 0.000 0.441 169 A N 0.980 123.912 122.820 0.185 0.000 2.566 169 A HA 0.816 5.136 4.320 0.000 0.000 0.290 169 A C -1.519 176.233 177.584 0.279 0.000 1.071 169 A CA -0.495 51.694 52.037 0.253 0.000 0.658 169 A CB 1.199 20.427 19.000 0.381 0.000 1.285 169 A HN 0.192 nan 8.150 nan 0.000 0.427 170 I N 0.367 120.951 120.570 0.023 0.000 2.571 170 I HA 0.568 4.738 4.170 0.000 0.000 0.289 170 I C 0.278 175.911 176.117 -0.806 0.000 1.115 170 I CA -0.389 60.697 61.300 -0.356 0.000 1.045 170 I CB 2.518 40.343 38.000 -0.292 0.000 1.238 170 I HN 0.896 nan 8.210 nan 0.000 0.424 171 G N 5.161 113.187 108.800 -1.290 0.000 2.452 171 G HA2 0.810 4.770 3.960 0.000 0.000 0.324 171 G HA3 0.810 4.770 3.960 0.000 0.000 0.324 171 G C -1.014 173.535 174.900 -0.585 0.000 1.214 171 G CA -0.635 43.768 45.100 -1.162 0.000 0.947 171 G HN 0.520 nan 8.290 nan 0.000 0.478 172 R N 0.560 120.851 120.500 -0.348 0.000 2.686 172 R HA 0.662 5.002 4.340 0.000 0.000 0.286 172 R C -1.003 175.242 176.300 -0.092 0.000 0.969 172 R CA -0.975 55.009 56.100 -0.194 0.000 0.898 172 R CB 2.611 32.826 30.300 -0.143 0.000 1.183 172 R HN 0.473 nan 8.270 nan 0.000 0.456 173 K N 1.329 121.717 120.400 -0.021 0.000 2.525 173 K HA 0.265 4.585 4.320 0.000 0.000 0.254 173 K C -1.431 175.228 176.600 0.099 0.000 0.934 173 K CA -0.426 55.892 56.287 0.052 0.000 0.802 173 K CB 1.926 34.480 32.500 0.091 0.000 1.295 173 K HN 0.523 nan 8.250 nan 0.000 0.433 174 E N 2.849 123.112 120.200 0.104 0.000 2.212 174 E HA 0.556 4.906 4.350 0.000 0.000 0.270 174 E C -0.832 175.882 176.600 0.190 0.000 0.956 174 E CA -0.941 55.513 56.400 0.090 0.000 0.825 174 E CB 1.227 30.980 29.700 0.087 0.000 1.167 174 E HN 0.474 nan 8.360 nan 0.000 0.400 175 F N -0.718 119.301 119.950 0.115 0.000 2.664 175 F HA 0.631 5.158 4.527 0.000 0.000 0.317 175 F C -1.634 174.153 175.800 -0.021 0.000 1.108 175 F CA -1.274 56.752 58.000 0.042 0.000 0.957 175 F CB 0.758 39.787 39.000 0.048 0.000 1.365 175 F HN 0.213 nan 8.300 nan 0.000 0.475 176 L N 1.574 122.797 121.223 -0.001 0.000 2.334 176 L HA 0.548 4.888 4.340 0.000 0.000 0.272 176 L C -1.480 175.519 176.870 0.215 0.000 1.020 176 L CA -0.987 53.671 54.840 -0.303 0.000 0.812 176 L CB 1.984 43.343 42.059 -1.167 0.000 1.264 176 L HN 0.769 nan 8.230 nan 0.000 0.439 177 Y N 2.061 122.489 120.300 0.215 0.000 2.457 177 Y HA 0.339 4.889 4.550 0.000 0.000 0.343 177 Y C -0.216 175.935 175.900 0.418 0.000 0.994 177 Y CA -0.961 57.362 58.100 0.371 0.000 1.031 177 Y CB 1.588 40.203 38.460 0.257 0.000 1.246 177 Y HN 0.416 nan 8.280 nan 0.000 0.449 178 K N 3.646 124.061 120.400 0.025 0.000 2.380 178 K HA 0.000 4.320 4.320 0.000 0.000 0.267 178 K C -0.125 176.577 176.600 0.170 0.000 0.990 178 K CA -0.138 56.181 56.287 0.055 0.000 0.946 178 K CB 0.596 32.967 32.500 -0.214 0.000 0.937 178 K HN 0.869 nan 8.250 nan 0.000 0.491 179 Q N 2.786 122.681 119.800 0.160 0.000 2.349 179 Q HA -0.066 4.274 4.340 0.000 0.000 0.287 179 Q C -0.624 175.509 176.000 0.222 0.000 1.044 179 Q CA 0.216 56.120 55.803 0.168 0.000 0.918 179 Q CB 0.405 29.204 28.738 0.100 0.000 1.242 179 Q HN 0.496 nan 8.270 nan 0.000 0.405 180 F N 0.000 120.000 119.950 0.083 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 58.050 58.000 0.083 0.000 1.383 180 F CB 0.000 39.047 39.000 0.078 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574