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 1tjl_1_J DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.287 176.300 -0.021 0.000 0.893 7 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 7 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 8 K N 2.242 122.632 120.400 -0.015 0.000 2.146 8 K HA 0.078 4.398 4.320 -0.001 0.000 0.220 8 K C -0.393 176.198 176.600 -0.015 0.000 1.227 8 K CA 0.506 56.785 56.287 -0.014 0.000 1.185 8 K CB 0.081 32.575 32.500 -0.010 0.000 1.333 8 K HN 0.342 nan 8.250 nan 0.000 0.242 9 T N -0.403 114.139 114.554 -0.020 0.000 2.863 9 T HA 0.041 4.391 4.350 -0.001 0.000 0.285 9 T C 1.212 175.901 174.700 -0.019 0.000 1.009 9 T CA -0.706 61.382 62.100 -0.020 0.000 0.989 9 T CB 1.867 70.719 68.868 -0.025 0.000 1.004 9 T HN 0.318 nan 8.240 nan 0.000 0.455 10 S N 2.156 117.847 115.700 -0.014 0.000 2.359 10 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 10 S C 1.046 175.638 174.600 -0.013 0.000 1.035 10 S CA 1.080 59.273 58.200 -0.011 0.000 1.018 10 S CB -0.140 63.055 63.200 -0.008 0.000 0.876 10 S HN 0.606 nan 8.310 nan 0.000 0.448 11 S N 3.235 118.927 115.700 -0.014 0.000 2.448 11 S HA 0.414 4.883 4.470 -0.001 0.000 0.279 11 S C -0.020 174.561 174.600 -0.031 0.000 1.195 11 S CA -0.475 57.716 58.200 -0.015 0.000 1.051 11 S CB 0.346 63.542 63.200 -0.007 0.000 0.948 11 S HN 0.623 nan 8.310 nan 0.000 0.493 12 L N 2.270 123.468 121.223 -0.041 0.000 3.595 12 L HA -0.141 4.199 4.340 -0.001 0.000 0.425 12 L C 1.266 178.081 176.870 -0.092 0.000 1.139 12 L CA 0.114 54.910 54.840 -0.074 0.000 0.733 12 L CB -0.467 41.531 42.059 -0.102 0.000 1.061 12 L HN 0.713 nan 8.230 nan 0.000 0.766 13 S N 3.077 118.722 115.700 -0.093 0.000 2.528 13 S HA -0.129 4.340 4.470 -0.001 0.000 0.244 13 S C 1.386 175.903 174.600 -0.137 0.000 0.982 13 S CA 1.245 59.391 58.200 -0.090 0.000 0.953 13 S CB -0.568 62.590 63.200 -0.070 0.000 0.754 13 S HN 0.739 nan 8.310 nan 0.000 0.529 14 I N 0.731 121.173 120.570 -0.214 0.000 2.252 14 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 14 I C 2.370 178.368 176.117 -0.199 0.000 1.102 14 I CA 1.176 62.278 61.300 -0.331 0.000 1.385 14 I CB -0.356 37.325 38.000 -0.530 0.000 1.064 14 I HN 0.314 nan 8.210 nan 0.000 0.414 15 L N 0.449 121.592 121.223 -0.133 0.000 2.217 15 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 15 L C 2.739 179.562 176.870 -0.077 0.000 1.107 15 L CA 0.861 55.649 54.840 -0.088 0.000 0.783 15 L CB -0.476 41.557 42.059 -0.044 0.000 0.919 15 L HN 0.234 nan 8.230 nan 0.000 0.442 16 A N 0.328 123.102 122.820 -0.075 0.000 1.897 16 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 16 A C 2.149 179.701 177.584 -0.053 0.000 1.181 16 A CA 0.996 52.999 52.037 -0.056 0.000 0.620 16 A CB -0.475 18.495 19.000 -0.050 0.000 0.821 16 A HN 0.279 nan 8.150 nan 0.000 0.443 17 I N 0.242 120.772 120.570 -0.066 0.000 2.151 17 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 17 I C 1.705 177.807 176.117 -0.026 0.000 1.080 17 I CA 0.869 62.145 61.300 -0.040 0.000 1.339 17 I CB -0.370 37.599 38.000 -0.052 0.000 1.039 17 I HN 0.344 nan 8.210 nan 0.000 0.409 18 A N 0.253 123.046 122.820 -0.046 0.000 2.271 18 A HA 0.526 4.846 4.320 -0.001 0.000 0.288 18 A C 1.079 178.628 177.584 -0.059 0.000 1.094 18 A CA 0.062 52.071 52.037 -0.048 0.000 0.828 18 A CB 0.325 19.281 19.000 -0.074 0.000 1.091 18 A HN 0.366 nan 8.150 nan 0.000 0.493 19 G N 0.106 108.870 108.800 -0.060 0.000 3.374 19 G HA2 0.409 4.368 3.960 -0.001 0.000 0.252 19 G HA3 0.409 4.368 3.960 -0.001 0.000 0.252 19 G C 0.056 174.913 174.900 -0.073 0.000 1.326 19 G CA 0.066 45.133 45.100 -0.055 0.000 1.133 19 G HN 0.513 nan 8.290 nan 0.000 0.528 20 V N 0.158 120.011 119.914 -0.101 0.000 2.567 20 V HA 0.314 4.433 4.120 -0.001 0.000 0.289 20 V C 0.052 176.113 176.094 -0.055 0.000 1.049 20 V CA -0.694 61.528 62.300 -0.131 0.000 0.969 20 V CB 1.730 33.389 31.823 -0.274 0.000 0.995 20 V HN 0.331 nan 8.190 nan 0.000 0.471 21 E N 3.799 123.998 120.200 -0.002 0.000 2.207 21 E HA 0.400 4.749 4.350 -0.001 0.000 0.270 21 E C -2.595 174.078 176.600 0.123 0.000 0.927 21 E CA -2.064 54.356 56.400 0.033 0.000 0.799 21 E CB 1.673 31.379 29.700 0.010 0.000 1.172 21 E HN 0.480 nan 8.360 nan 0.000 0.404 22 P HA -0.165 nan 4.420 nan 0.000 0.263 22 P C -1.088 176.236 177.300 0.040 0.000 1.175 22 P CA 0.565 63.710 63.100 0.075 0.000 0.761 22 P CB 0.124 31.843 31.700 0.032 0.000 0.794 23 Y N 3.598 123.763 120.300 -0.225 0.000 2.465 23 Y HA -0.000 4.549 4.550 -0.001 0.000 0.331 23 Y C 0.890 176.706 175.900 -0.140 0.000 1.102 23 Y CA 0.136 58.034 58.100 -0.336 0.000 1.358 23 Y CB 0.423 38.468 38.460 -0.690 0.000 1.213 23 Y HN 0.321 nan 8.280 nan 0.000 0.525 24 Q N 6.479 125.928 119.800 -0.584 0.000 2.566 24 Q HA 0.105 4.445 4.340 -0.001 0.000 0.221 24 Q C -0.644 175.127 176.000 -0.382 0.000 1.195 24 Q CA -0.292 55.299 55.803 -0.353 0.000 0.967 24 Q CB -0.298 28.271 28.738 -0.282 0.000 1.337 24 Q HN 0.701 nan 8.270 nan 0.000 0.553 25 E N 2.357 122.548 120.200 -0.015 0.000 2.415 25 E HA 0.124 4.474 4.350 -0.001 0.000 0.260 25 E C -0.605 176.037 176.600 0.071 0.000 1.016 25 E CA 0.092 56.606 56.400 0.190 0.000 0.924 25 E CB 0.582 30.440 29.700 0.263 0.000 0.961 25 E HN 0.265 nan 8.360 nan 0.000 0.459 26 K N 3.830 124.275 120.400 0.075 0.000 2.107 26 K HA 0.122 4.441 4.320 -0.001 0.000 0.251 26 K C -1.289 175.346 176.600 0.059 0.000 1.012 26 K CA -1.620 54.692 56.287 0.040 0.000 0.920 26 K CB 0.486 33.004 32.500 0.030 0.000 1.033 26 K HN 0.381 nan 8.250 nan 0.000 0.478 27 P HA -0.240 nan 4.420 nan 0.000 0.210 27 P C 0.815 178.145 177.300 0.049 0.000 1.151 27 P CA 1.820 64.944 63.100 0.038 0.000 0.949 27 P CB -0.053 31.663 31.700 0.026 0.000 0.786 28 G N -0.366 108.463 108.800 0.048 0.000 3.518 28 G HA2 0.072 4.032 3.960 -0.001 0.000 0.273 28 G HA3 0.072 4.032 3.960 -0.001 0.000 0.273 28 G C 0.043 174.984 174.900 0.068 0.000 1.199 28 G CA -0.269 44.863 45.100 0.053 0.000 0.899 28 G HN 0.357 nan 8.290 nan 0.000 0.533 29 E N 1.321 121.572 120.200 0.086 0.000 2.366 29 E HA 0.077 4.426 4.350 -0.001 0.000 0.266 29 E C 0.214 176.879 176.600 0.109 0.000 1.015 29 E CA -0.143 56.317 56.400 0.100 0.000 0.906 29 E CB 1.295 31.077 29.700 0.136 0.000 0.979 29 E HN 0.294 nan 8.360 nan 0.000 0.443 30 E N 2.248 122.507 120.200 0.099 0.000 2.442 30 E HA -0.153 4.197 4.350 -0.001 0.000 0.260 30 E C 0.160 176.854 176.600 0.156 0.000 1.148 30 E CA 0.040 56.512 56.400 0.120 0.000 0.976 30 E CB 0.384 30.146 29.700 0.102 0.000 0.967 30 E HN 0.488 nan 8.360 nan 0.000 0.454 31 Y N 2.593 122.917 120.300 0.040 0.000 2.229 31 Y HA -0.202 4.347 4.550 -0.001 0.000 0.203 31 Y C 1.258 177.145 175.900 -0.022 0.000 0.940 31 Y CA 1.499 59.596 58.100 -0.004 0.000 0.928 31 Y CB -0.073 38.377 38.460 -0.016 0.000 0.947 31 Y HN 0.428 nan 8.280 nan 0.000 0.549 32 M N 3.115 122.385 119.600 -0.550 0.000 3.042 32 M HA 0.066 4.545 4.480 -0.001 0.000 0.283 32 M C -0.711 175.511 176.300 -0.131 0.000 1.473 32 M CA 0.205 55.208 55.300 -0.494 0.000 1.583 32 M CB -1.986 30.343 32.600 -0.451 0.000 1.221 32 M HN 0.454 nan 8.290 nan 0.000 0.518 33 N N 0.148 118.790 118.700 -0.096 0.000 2.447 33 N HA 0.202 4.941 4.740 -0.001 0.000 0.271 33 N C 0.588 176.097 175.510 -0.002 0.000 1.226 33 N CA -0.642 52.402 53.050 -0.010 0.000 0.980 33 N CB 0.733 39.235 38.487 0.025 0.000 1.206 33 N HN 0.317 nan 8.380 nan 0.000 0.558 34 E N -0.553 119.663 120.200 0.026 0.000 2.086 34 E HA -0.321 4.028 4.350 -0.001 0.000 0.200 34 E C 1.700 178.327 176.600 0.046 0.000 1.012 34 E CA 2.032 58.452 56.400 0.033 0.000 0.812 34 E CB -0.409 29.313 29.700 0.037 0.000 0.743 34 E HN 0.718 nan 8.360 nan 0.000 0.453 35 A N 1.009 123.872 122.820 0.072 0.000 1.933 35 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 35 A C 2.032 179.683 177.584 0.112 0.000 1.175 35 A CA 1.323 53.442 52.037 0.136 0.000 0.628 35 A CB -0.327 18.802 19.000 0.215 0.000 0.814 35 A HN 0.216 nan 8.150 nan 0.000 0.444 36 Q N -0.590 119.171 119.800 -0.064 0.000 2.049 36 Q HA -0.049 4.290 4.340 -0.001 0.000 0.198 36 Q C 1.989 177.994 176.000 0.009 0.000 0.971 36 Q CA 1.382 57.003 55.803 -0.303 0.000 0.833 36 Q CB -0.297 28.191 28.738 -0.418 0.000 0.896 36 Q HN 0.670 nan 8.270 nan 0.000 0.434 37 L N 0.253 121.501 121.223 0.041 0.000 2.217 37 L HA -0.059 4.280 4.340 -0.001 0.000 0.211 37 L C 2.387 179.287 176.870 0.050 0.000 1.107 37 L CA 0.953 55.843 54.840 0.085 0.000 0.783 37 L CB -0.526 41.553 42.059 0.034 0.000 0.919 37 L HN 0.117 nan 8.230 nan 0.000 0.442 38 A N -0.893 121.956 122.820 0.048 0.000 1.969 38 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 38 A C 2.340 179.935 177.584 0.018 0.000 1.169 38 A CA 1.368 53.422 52.037 0.028 0.000 0.635 38 A CB -0.767 18.259 19.000 0.043 0.000 0.810 38 A HN 0.501 nan 8.150 nan 0.000 0.445 39 H N -1.274 117.765 119.070 -0.052 0.000 2.299 39 H HA -0.086 4.469 4.556 -0.001 0.000 0.302 39 H C 1.694 176.870 175.328 -0.253 0.000 1.078 39 H CA 1.949 57.911 56.048 -0.143 0.000 1.323 39 H CB -0.312 29.335 29.762 -0.191 0.000 1.381 39 H HN 0.502 nan 8.280 nan 0.000 0.498 40 F N 0.912 120.929 119.950 0.112 0.000 2.407 40 F HA -0.006 4.521 4.527 -0.001 0.000 0.299 40 F C 2.999 178.708 175.800 -0.151 0.000 1.097 40 F CA 0.774 58.785 58.000 0.018 0.000 1.422 40 F CB -0.091 38.935 39.000 0.044 0.000 1.067 40 F HN 0.105 nan 8.300 nan 0.000 0.539 41 R N 0.532 121.010 120.500 -0.036 0.000 2.075 41 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 41 R C 2.513 178.779 176.300 -0.057 0.000 1.126 41 R CA 0.996 57.048 56.100 -0.080 0.000 0.963 41 R CB -0.236 30.020 30.300 -0.073 0.000 0.858 41 R HN 0.056 nan 8.270 nan 0.000 0.435 42 R N 1.177 121.624 120.500 -0.087 0.000 2.073 42 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 42 R C 2.227 178.479 176.300 -0.081 0.000 1.134 42 R CA 1.623 57.663 56.100 -0.101 0.000 0.952 42 R CB -0.598 29.602 30.300 -0.167 0.000 0.850 42 R HN 0.357 nan 8.270 nan 0.000 0.433 43 I N 0.912 121.416 120.570 -0.111 0.000 2.179 43 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 43 I C 2.354 178.550 176.117 0.132 0.000 1.088 43 I CA 1.166 62.450 61.300 -0.026 0.000 1.357 43 I CB -0.306 37.677 38.000 -0.028 0.000 1.051 43 I HN 0.134 nan 8.210 nan 0.000 0.409 44 L N 0.306 121.618 121.223 0.147 0.000 2.046 44 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 44 L C 2.500 179.443 176.870 0.122 0.000 1.077 44 L CA 1.484 56.436 54.840 0.188 0.000 0.747 44 L CB -0.616 41.490 42.059 0.079 0.000 0.896 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 E N 0.269 120.502 120.200 0.054 0.000 2.072 45 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 45 E C 2.341 178.975 176.600 0.057 0.000 0.985 45 E CA 1.140 57.557 56.400 0.029 0.000 0.801 45 E CB -0.215 29.483 29.700 -0.002 0.000 0.750 45 E HN 0.489 nan 8.360 nan 0.000 0.452 46 A N 1.100 123.962 122.820 0.070 0.000 1.902 46 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 46 A C 1.870 179.559 177.584 0.175 0.000 1.181 46 A CA 1.169 53.254 52.037 0.080 0.000 0.623 46 A CB -0.823 18.200 19.000 0.038 0.000 0.818 46 A HN 0.460 nan 8.150 nan 0.000 0.443 47 W N 0.873 122.165 121.300 -0.013 0.000 2.358 47 W HA -0.092 4.568 4.660 -0.001 0.000 0.303 47 W C 2.393 178.911 176.519 -0.001 0.000 1.208 47 W CA 1.457 58.802 57.345 0.000 0.000 1.274 47 W CB -0.579 28.892 29.460 0.017 0.000 1.138 47 W HN 0.347 nan 8.180 nan 0.000 0.515 48 R N 0.259 120.808 120.500 0.081 0.000 2.081 48 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 48 R C 1.930 178.220 176.300 -0.016 0.000 1.131 48 R CA 1.741 57.799 56.100 -0.071 0.000 0.960 48 R CB -0.637 29.623 30.300 -0.066 0.000 0.856 48 R HN 0.135 nan 8.270 nan 0.000 0.436 49 N N 0.677 119.393 118.700 0.028 0.000 2.223 49 N HA -0.214 4.526 4.740 -0.001 0.000 0.185 49 N C 1.696 177.229 175.510 0.038 0.000 1.016 49 N CA 1.102 54.165 53.050 0.023 0.000 0.863 49 N CB -0.196 38.305 38.487 0.024 0.000 0.983 49 N HN 0.437 nan 8.380 nan 0.000 0.429 50 Q N 0.724 120.573 119.800 0.082 0.000 2.046 50 Q HA 0.019 4.359 4.340 -0.001 0.000 0.200 50 Q C 2.172 178.218 176.000 0.077 0.000 0.975 50 Q CA 0.726 56.586 55.803 0.095 0.000 0.836 50 Q CB 0.019 28.854 28.738 0.161 0.000 0.896 50 Q HN 0.292 nan 8.270 nan 0.000 0.428 51 L N 0.116 121.379 121.223 0.066 0.000 2.046 51 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 51 L C 2.643 179.506 176.870 -0.011 0.000 1.077 51 L CA 1.315 56.161 54.840 0.010 0.000 0.747 51 L CB -0.311 41.691 42.059 -0.095 0.000 0.896 51 L HN 0.220 nan 8.230 nan 0.000 0.432 52 R N -0.086 120.403 120.500 -0.018 0.000 2.081 52 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 52 R C 1.824 178.120 176.300 -0.008 0.000 1.131 52 R CA 1.756 57.844 56.100 -0.020 0.000 0.960 52 R CB -0.333 29.955 30.300 -0.020 0.000 0.856 52 R HN 0.354 nan 8.270 nan 0.000 0.436 53 D N 0.165 120.568 120.400 0.004 0.000 2.178 53 D HA -0.118 4.521 4.640 -0.001 0.000 0.202 53 D C 1.614 177.918 176.300 0.007 0.000 0.974 53 D CA 1.032 55.035 54.000 0.006 0.000 0.841 53 D CB -0.007 40.800 40.800 0.012 0.000 0.953 53 D HN 0.306 nan 8.370 nan 0.000 0.478 54 E N 0.113 120.320 120.200 0.012 0.000 2.072 54 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 54 E C 2.179 178.780 176.600 0.001 0.000 0.985 54 E CA 0.617 57.024 56.400 0.013 0.000 0.801 54 E CB 0.121 29.836 29.700 0.025 0.000 0.750 54 E HN 0.148 nan 8.360 nan 0.000 0.452 55 V N 2.223 122.132 119.914 -0.008 0.000 2.427 55 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 55 V C 1.769 177.853 176.094 -0.017 0.000 1.051 55 V CA 1.772 64.060 62.300 -0.019 0.000 1.048 55 V CB -0.442 31.365 31.823 -0.027 0.000 0.666 55 V HN 0.170 nan 8.190 nan 0.000 0.456 56 D N 0.219 120.613 120.400 -0.010 0.000 2.097 56 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 56 D C 2.410 178.709 176.300 -0.002 0.000 0.984 56 D CA 1.179 55.174 54.000 -0.007 0.000 0.826 56 D CB -0.205 40.591 40.800 -0.006 0.000 0.973 56 D HN 0.416 nan 8.370 nan 0.000 0.460 57 R N 0.316 120.818 120.500 0.002 0.000 2.096 57 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 57 R C 2.376 178.693 176.300 0.028 0.000 1.127 57 R CA 1.303 57.408 56.100 0.009 0.000 0.968 57 R CB -0.492 29.811 30.300 0.004 0.000 0.861 57 R HN 0.105 nan 8.270 nan 0.000 0.440 58 T N 0.762 115.324 114.554 0.015 0.000 2.674 58 T HA -0.107 4.243 4.350 -0.001 0.000 0.265 58 T C 2.023 176.707 174.700 -0.026 0.000 1.039 58 T CA 1.482 63.583 62.100 0.003 0.000 1.150 58 T CB -0.203 68.643 68.868 -0.037 0.000 0.864 58 T HN -0.008 nan 8.240 nan 0.000 0.427 59 V N 1.508 121.403 119.914 -0.032 0.000 2.392 59 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 59 V C 2.771 178.859 176.094 -0.009 0.000 1.059 59 V CA 1.998 64.275 62.300 -0.038 0.000 1.051 59 V CB -1.162 30.645 31.823 -0.025 0.000 0.658 59 V HN 0.530 nan 8.190 nan 0.000 0.455 60 T N -1.553 113.010 114.554 0.015 0.000 2.777 60 T HA -0.226 4.124 4.350 -0.001 0.000 0.266 60 T C 1.812 176.558 174.700 0.077 0.000 1.040 60 T CA 1.841 63.960 62.100 0.032 0.000 1.141 60 T CB -0.373 68.507 68.868 0.021 0.000 0.868 60 T HN 0.718 nan 8.240 nan 0.000 0.444 61 H N 0.304 119.348 119.070 -0.044 0.000 2.321 61 H HA 0.002 4.557 4.556 -0.001 0.000 0.300 61 H C 2.318 177.618 175.328 -0.046 0.000 1.087 61 H CA 1.134 57.155 56.048 -0.044 0.000 1.319 61 H CB -0.085 29.644 29.762 -0.055 0.000 1.379 61 H HN 0.277 nan 8.280 nan 0.000 0.501 62 M N 0.711 120.263 119.600 -0.080 0.000 2.149 62 M HA -0.225 4.254 4.480 -0.001 0.000 0.261 62 M C 2.589 178.911 176.300 0.037 0.000 1.064 62 M CA 1.949 57.144 55.300 -0.177 0.000 1.102 62 M CB -0.176 32.237 32.600 -0.312 0.000 1.369 62 M HN 0.541 nan 8.290 nan 0.000 0.408 63 Q N -0.117 119.704 119.800 0.036 0.000 2.172 63 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 63 Q C 0.935 176.954 176.000 0.032 0.000 0.964 63 Q CA 1.290 57.120 55.803 0.045 0.000 0.855 63 Q CB -0.246 28.510 28.738 0.029 0.000 0.918 63 Q HN 0.437 nan 8.270 nan 0.000 0.444 64 D N 1.316 121.746 120.400 0.050 0.000 2.144 64 D HA -0.153 4.487 4.640 -0.001 0.000 0.200 64 D C 1.648 177.951 176.300 0.005 0.000 0.978 64 D CA 1.235 55.256 54.000 0.035 0.000 0.833 64 D CB 0.015 40.864 40.800 0.082 0.000 0.961 64 D HN 0.494 nan 8.370 nan 0.000 0.470 65 E N 0.717 120.948 120.200 0.052 0.000 2.072 65 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 65 E C 1.985 178.546 176.600 -0.065 0.000 0.985 65 E CA 0.941 57.359 56.400 0.031 0.000 0.801 65 E CB 0.044 29.817 29.700 0.123 0.000 0.750 65 E HN 0.144 nan 8.360 nan 0.000 0.452 66 A N 0.525 123.338 122.820 -0.011 0.000 2.067 66 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 66 A C 2.201 179.630 177.584 -0.257 0.000 1.158 66 A CA 1.559 53.548 52.037 -0.080 0.000 0.661 66 A CB -0.423 18.592 19.000 0.025 0.000 0.801 66 A HN 0.389 nan 8.150 nan 0.000 0.452 67 A N -0.506 122.151 122.820 -0.271 0.000 1.911 67 A HA 0.108 4.427 4.320 -0.001 0.000 0.212 67 A C 1.005 178.150 177.584 -0.732 0.000 1.189 67 A CA 0.146 51.970 52.037 -0.355 0.000 0.639 67 A CB -0.125 18.791 19.000 -0.140 0.000 0.839 67 A HN 0.477 nan 8.150 nan 0.000 0.449 68 N N -0.281 118.087 118.700 -0.553 0.000 2.518 68 N HA 0.460 5.200 4.740 -0.001 0.000 0.283 68 N C -1.664 173.476 175.510 -0.617 0.000 1.119 68 N CA 0.169 52.937 53.050 -0.470 0.000 0.983 68 N CB 0.833 39.225 38.487 -0.159 0.000 1.139 68 N HN 0.193 nan 8.380 nan 0.000 0.465 69 F N 1.588 121.550 119.950 0.019 0.000 2.426 69 F HA 0.422 4.949 4.527 -0.001 0.000 0.348 69 F C -1.487 174.318 175.800 0.009 0.000 1.124 69 F CA -1.645 56.359 58.000 0.008 0.000 1.008 69 F CB 0.833 39.834 39.000 0.001 0.000 1.139 69 F HN 0.237 nan 8.300 nan 0.000 0.452 70 P HA 0.157 nan 4.420 nan 0.000 0.274 70 P C -0.983 176.371 177.300 0.091 0.000 1.246 70 P CA -0.688 62.471 63.100 0.098 0.000 0.795 70 P CB 0.545 32.284 31.700 0.066 0.000 1.006 71 D N 0.770 121.206 120.400 0.061 0.000 2.341 71 D HA 0.030 4.669 4.640 -0.001 0.000 0.245 71 D C -1.997 174.323 176.300 0.033 0.000 1.106 71 D CA -1.502 52.524 54.000 0.043 0.000 0.905 71 D CB 0.287 41.107 40.800 0.033 0.000 1.202 71 D HN 0.066 nan 8.370 nan 0.000 0.426 72 P HA -0.213 nan 4.420 nan 0.000 0.218 72 P C 1.593 178.901 177.300 0.014 0.000 1.152 72 P CA 0.862 63.971 63.100 0.014 0.000 0.857 72 P CB 0.215 31.918 31.700 0.005 0.000 0.787 73 V N -0.343 119.580 119.914 0.015 0.000 2.427 73 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 73 V C 1.616 177.720 176.094 0.017 0.000 1.051 73 V CA 1.898 64.206 62.300 0.014 0.000 1.048 73 V CB -0.886 30.945 31.823 0.014 0.000 0.666 73 V HN 0.129 nan 8.190 nan 0.000 0.456 74 D N -0.385 120.029 120.400 0.023 0.000 2.342 74 D HA 0.033 4.673 4.640 -0.001 0.000 0.221 74 D C 2.093 178.410 176.300 0.027 0.000 1.101 74 D CA -0.006 54.009 54.000 0.026 0.000 0.837 74 D CB 0.162 40.981 40.800 0.030 0.000 0.938 74 D HN 0.553 nan 8.370 nan 0.000 0.508 75 R N 0.440 120.954 120.500 0.022 0.000 2.148 75 R HA 0.004 4.344 4.340 -0.001 0.000 0.227 75 R C 1.845 178.151 176.300 0.010 0.000 1.103 75 R CA 1.231 57.341 56.100 0.017 0.000 0.983 75 R CB -0.214 30.092 30.300 0.010 0.000 0.874 75 R HN -0.056 nan 8.270 nan 0.000 0.451 76 A N 1.355 124.182 122.820 0.013 0.000 1.929 76 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 76 A C 2.427 180.024 177.584 0.022 0.000 1.176 76 A CA 1.280 53.326 52.037 0.014 0.000 0.628 76 A CB -0.512 18.495 19.000 0.013 0.000 0.816 76 A HN 0.529 nan 8.150 nan 0.000 0.444 77 A N -0.860 121.976 122.820 0.026 0.000 1.970 77 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 77 A C 2.186 179.796 177.584 0.043 0.000 1.170 77 A CA 1.546 53.603 52.037 0.033 0.000 0.645 77 A CB -0.383 18.636 19.000 0.032 0.000 0.816 77 A HN 0.551 nan 8.150 nan 0.000 0.447 78 Q N 0.551 120.376 119.800 0.042 0.000 2.083 78 Q HA -0.177 4.163 4.340 -0.001 0.000 0.198 78 Q C 1.589 177.634 176.000 0.074 0.000 0.969 78 Q CA 2.047 57.883 55.803 0.056 0.000 0.838 78 Q CB -0.354 28.408 28.738 0.039 0.000 0.900 78 Q HN 0.748 nan 8.270 nan 0.000 0.436 79 E N 0.478 120.697 120.200 0.032 0.000 2.077 79 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 79 E C 2.011 178.660 176.600 0.083 0.000 0.989 79 E CA 1.310 57.723 56.400 0.023 0.000 0.800 79 E CB 0.036 29.726 29.700 -0.016 0.000 0.746 79 E HN 0.386 nan 8.360 nan 0.000 0.452 80 E N 0.710 120.947 120.200 0.061 0.000 2.051 80 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 80 E C 2.001 178.642 176.600 0.069 0.000 0.991 80 E CA 1.110 57.545 56.400 0.057 0.000 0.799 80 E CB 0.055 29.779 29.700 0.040 0.000 0.748 80 E HN 0.150 nan 8.360 nan 0.000 0.449 81 E N -0.340 119.904 120.200 0.072 0.000 2.208 81 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 81 E C 1.843 178.473 176.600 0.050 0.000 0.988 81 E CA 0.608 57.039 56.400 0.053 0.000 0.828 81 E CB -0.170 29.558 29.700 0.047 0.000 0.763 81 E HN 0.324 nan 8.360 nan 0.000 0.478 82 F N 1.649 121.561 119.950 -0.063 0.000 2.186 82 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 82 F C 2.747 178.514 175.800 -0.056 0.000 1.090 82 F CA 1.822 59.773 58.000 -0.083 0.000 1.307 82 F CB -0.216 38.741 39.000 -0.071 0.000 1.019 82 F HN 0.116 nan 8.300 nan 0.000 0.489 83 S N 0.643 116.476 115.700 0.222 0.000 2.383 83 S HA -0.183 4.286 4.470 -0.001 0.000 0.227 83 S C 2.031 176.649 174.600 0.029 0.000 1.026 83 S CA 1.415 59.694 58.200 0.132 0.000 0.981 83 S CB -1.081 62.181 63.200 0.104 0.000 0.818 83 S HN 0.475 nan 8.310 nan 0.000 0.472 84 L N 1.097 122.328 121.223 0.013 0.000 2.017 84 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 84 L C 3.029 179.869 176.870 -0.050 0.000 1.073 84 L CA 1.855 56.689 54.840 -0.010 0.000 0.745 84 L CB -0.867 41.192 42.059 0.000 0.000 0.894 84 L HN 0.372 nan 8.230 nan 0.000 0.432 85 E N 0.356 120.491 120.200 -0.108 0.000 2.038 85 E HA -0.278 4.072 4.350 -0.001 0.000 0.195 85 E C 2.211 178.709 176.600 -0.171 0.000 1.000 85 E CA 1.502 57.800 56.400 -0.170 0.000 0.803 85 E CB -0.239 29.265 29.700 -0.327 0.000 0.750 85 E HN 0.296 nan 8.360 nan 0.000 0.448 86 L N 1.194 122.295 121.223 -0.203 0.000 1.971 86 L HA -0.244 4.095 4.340 -0.001 0.000 0.215 86 L C 2.400 179.231 176.870 -0.065 0.000 1.072 86 L CA 1.714 56.471 54.840 -0.138 0.000 0.758 86 L CB -0.165 41.853 42.059 -0.068 0.000 0.889 86 L HN -0.012 nan 8.230 nan 0.000 0.433 87 R N -0.103 120.376 120.500 -0.036 0.000 2.080 87 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 87 R C 2.219 178.506 176.300 -0.022 0.000 1.137 87 R CA 1.606 57.696 56.100 -0.017 0.000 0.943 87 R CB -1.776 28.522 30.300 -0.003 0.000 0.846 87 R HN 0.553 nan 8.270 nan 0.000 0.431 88 N N 1.252 119.935 118.700 -0.027 0.000 2.043 88 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 88 N C 1.841 177.335 175.510 -0.027 0.000 1.037 88 N CA 1.407 54.445 53.050 -0.020 0.000 0.851 88 N CB -0.174 38.301 38.487 -0.019 0.000 1.027 88 N HN 0.203 nan 8.380 nan 0.000 0.422 89 R N 0.562 121.034 120.500 -0.047 0.000 2.113 89 R HA -0.142 4.198 4.340 -0.001 0.000 0.244 89 R C 1.314 177.590 176.300 -0.039 0.000 1.142 89 R CA 1.945 58.015 56.100 -0.050 0.000 0.953 89 R CB -0.218 30.036 30.300 -0.077 0.000 0.860 89 R HN 0.309 nan 8.270 nan 0.000 0.438 90 D N -0.380 119.999 120.400 -0.036 0.000 2.219 90 D HA -0.129 4.510 4.640 -0.001 0.000 0.205 90 D C 1.957 178.242 176.300 -0.025 0.000 0.970 90 D CA 0.892 54.875 54.000 -0.028 0.000 0.851 90 D CB -0.014 40.774 40.800 -0.020 0.000 0.943 90 D HN 0.336 nan 8.370 nan 0.000 0.488 91 R N 0.676 121.164 120.500 -0.020 0.000 2.073 91 R HA -0.043 4.297 4.340 -0.001 0.000 0.229 91 R C 2.151 178.436 176.300 -0.026 0.000 1.120 91 R CA 0.689 56.779 56.100 -0.015 0.000 0.967 91 R CB -0.067 30.232 30.300 -0.003 0.000 0.862 91 R HN 0.260 nan 8.270 nan 0.000 0.436 92 E N 0.289 120.473 120.200 -0.027 0.000 2.110 92 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 92 E C 2.101 178.660 176.600 -0.068 0.000 0.988 92 E CA 0.858 57.233 56.400 -0.041 0.000 0.804 92 E CB 0.036 29.719 29.700 -0.028 0.000 0.745 92 E HN 0.210 nan 8.360 nan 0.000 0.458 93 R N 0.899 121.366 120.500 -0.055 0.000 2.096 93 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 93 R C 2.108 178.367 176.300 -0.068 0.000 1.127 93 R CA 1.086 57.151 56.100 -0.060 0.000 0.968 93 R CB -0.159 30.115 30.300 -0.044 0.000 0.861 93 R HN 0.152 nan 8.270 nan 0.000 0.440 94 K N 0.739 121.103 120.400 -0.059 0.000 2.057 94 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 94 K C 2.211 178.759 176.600 -0.087 0.000 1.050 94 K CA 0.828 57.081 56.287 -0.057 0.000 0.935 94 K CB -0.231 32.247 32.500 -0.037 0.000 0.715 94 K HN 0.104 nan 8.250 nan 0.000 0.439 95 L N 1.389 122.547 121.223 -0.108 0.000 2.012 95 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 95 L C 2.231 178.935 176.870 -0.276 0.000 1.073 95 L CA 1.374 56.104 54.840 -0.184 0.000 0.748 95 L CB -0.157 41.791 42.059 -0.185 0.000 0.891 95 L HN 0.206 nan 8.230 nan 0.000 0.431 96 I N -0.234 120.195 120.570 -0.235 0.000 2.226 96 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 96 I C 2.388 178.402 176.117 -0.171 0.000 1.100 96 I CA 0.993 62.154 61.300 -0.233 0.000 1.374 96 I CB -0.372 37.532 38.000 -0.159 0.000 1.057 96 I HN 0.234 nan 8.210 nan 0.000 0.413 97 K N 0.641 120.968 120.400 -0.123 0.000 2.148 97 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 97 K C 2.004 178.553 176.600 -0.085 0.000 1.050 97 K CA 0.919 57.154 56.287 -0.086 0.000 0.942 97 K CB -0.365 32.098 32.500 -0.061 0.000 0.724 97 K HN 0.197 nan 8.250 nan 0.000 0.446 98 K N 1.228 121.565 120.400 -0.106 0.000 2.057 98 K HA 0.039 4.359 4.320 -0.001 0.000 0.206 98 K C 2.199 178.742 176.600 -0.096 0.000 1.050 98 K CA 0.768 57.004 56.287 -0.085 0.000 0.935 98 K CB -0.231 32.215 32.500 -0.089 0.000 0.715 98 K HN 0.124 nan 8.250 nan 0.000 0.439 99 I N 0.674 121.133 120.570 -0.184 0.000 2.226 99 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 99 I C 2.095 178.157 176.117 -0.092 0.000 1.100 99 I CA 1.265 62.460 61.300 -0.176 0.000 1.374 99 I CB -0.254 37.544 38.000 -0.336 0.000 1.057 99 I HN 0.187 nan 8.210 nan 0.000 0.413 100 E N 0.980 121.122 120.200 -0.096 0.000 2.085 100 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 100 E C 2.186 178.763 176.600 -0.038 0.000 0.994 100 E CA 1.460 57.822 56.400 -0.062 0.000 0.801 100 E CB -0.086 29.578 29.700 -0.060 0.000 0.743 100 E HN 0.353 nan 8.360 nan 0.000 0.453 101 K N 0.216 120.598 120.400 -0.030 0.000 2.057 101 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 101 K C 1.851 178.461 176.600 0.017 0.000 1.049 101 K CA 1.853 58.137 56.287 -0.005 0.000 0.931 101 K CB -0.129 32.370 32.500 -0.002 0.000 0.714 101 K HN 0.040 nan 8.250 nan 0.000 0.440 102 T N 1.848 116.418 114.554 0.026 0.000 2.867 102 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 102 T C 1.800 176.499 174.700 -0.002 0.000 1.057 102 T CA 1.029 63.174 62.100 0.075 0.000 1.136 102 T CB -0.074 68.868 68.868 0.123 0.000 0.874 102 T HN 0.169 nan 8.240 nan 0.000 0.466 103 L N 0.221 121.419 121.223 -0.041 0.000 2.275 103 L HA -0.006 4.333 4.340 -0.001 0.000 0.215 103 L C 2.531 179.364 176.870 -0.063 0.000 1.119 103 L CA 1.120 55.910 54.840 -0.084 0.000 0.790 103 L CB -0.246 41.776 42.059 -0.062 0.000 0.919 103 L HN 0.195 nan 8.230 nan 0.000 0.443 104 K N -0.445 119.940 120.400 -0.024 0.000 2.243 104 K HA -0.080 4.239 4.320 -0.001 0.000 0.201 104 K C 1.988 178.598 176.600 0.016 0.000 1.051 104 K CA 0.574 56.857 56.287 -0.007 0.000 0.970 104 K CB 0.162 32.663 32.500 0.001 0.000 0.755 104 K HN 0.216 nan 8.250 nan 0.000 0.465 105 K N 0.623 121.050 120.400 0.045 0.000 2.097 105 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 105 K C 1.989 178.654 176.600 0.109 0.000 1.050 105 K CA 0.915 57.272 56.287 0.116 0.000 0.938 105 K CB 0.061 32.695 32.500 0.223 0.000 0.718 105 K HN -0.069 nan 8.250 nan 0.000 0.442 106 V N 1.484 121.373 119.914 -0.041 0.000 2.307 106 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 106 V C 2.294 178.362 176.094 -0.043 0.000 1.045 106 V CA 1.760 63.968 62.300 -0.153 0.000 1.024 106 V CB -0.376 31.214 31.823 -0.388 0.000 0.651 106 V HN 0.392 nan 8.190 nan 0.000 0.449 107 E N 0.004 120.180 120.200 -0.039 0.000 2.118 107 E HA -0.303 4.046 4.350 -0.001 0.000 0.195 107 E C 1.907 178.514 176.600 0.011 0.000 0.992 107 E CA 1.483 57.874 56.400 -0.015 0.000 0.804 107 E CB -0.170 29.520 29.700 -0.016 0.000 0.741 107 E HN 0.665 nan 8.360 nan 0.000 0.458 108 D N 0.409 120.825 120.400 0.028 0.000 2.355 108 D HA -0.123 4.516 4.640 -0.001 0.000 0.218 108 D C -0.159 176.180 176.300 0.064 0.000 1.004 108 D CA 0.545 54.570 54.000 0.042 0.000 0.880 108 D CB 0.110 40.937 40.800 0.045 0.000 0.911 108 D HN 0.229 nan 8.370 nan 0.000 0.528 109 E N 0.259 120.509 120.200 0.083 0.000 2.722 109 E HA -0.251 4.098 4.350 -0.001 0.000 0.265 109 E C -0.372 176.332 176.600 0.173 0.000 1.081 109 E CA 0.834 57.306 56.400 0.120 0.000 0.781 109 E CB -1.447 28.305 29.700 0.085 0.000 1.372 109 E HN 0.297 nan 8.360 nan 0.000 0.423 110 D N -0.369 120.141 120.400 0.183 0.000 2.615 110 D HA 0.156 4.795 4.640 -0.001 0.000 0.236 110 D C -0.648 175.824 176.300 0.287 0.000 1.233 110 D CA -0.333 53.785 54.000 0.196 0.000 0.829 110 D CB 0.251 41.121 40.800 0.116 0.000 1.024 110 D HN 0.159 nan 8.370 nan 0.000 0.490 111 F N -0.451 119.571 119.950 0.120 0.000 2.422 111 F HA 0.550 5.076 4.527 -0.001 0.000 0.333 111 F C 1.364 177.130 175.800 -0.057 0.000 1.095 111 F CA 0.498 58.515 58.000 0.029 0.000 1.038 111 F CB 1.680 40.657 39.000 -0.037 0.000 1.156 111 F HN 0.057 nan 8.300 nan 0.000 0.483 112 G N 2.880 111.101 108.800 -0.966 0.000 2.179 112 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 112 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 112 G C -0.773 173.776 174.900 -0.585 0.000 0.990 112 G CA -0.010 44.527 45.100 -0.939 0.000 0.646 112 G HN 0.696 nan 8.290 nan 0.000 0.517 113 Y N -0.501 119.725 120.300 -0.124 0.000 2.562 113 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 113 Y C 1.071 176.914 175.900 -0.095 0.000 1.025 113 Y CA -1.060 56.994 58.100 -0.075 0.000 1.082 113 Y CB 1.108 39.553 38.460 -0.024 0.000 1.264 113 Y HN 0.327 nan 8.280 nan 0.000 0.478 114 C N 2.959 122.303 119.300 0.073 0.000 2.653 114 C HA 0.063 4.522 4.460 -0.001 0.000 0.421 114 C C 1.513 176.523 174.990 0.033 0.000 1.334 114 C CA -0.157 58.872 59.018 0.019 0.000 1.885 114 C CB -0.257 27.483 27.740 -0.001 0.000 2.645 114 C HN 0.900 nan 8.230 nan 0.000 0.601 115 E N 2.566 122.776 120.200 0.017 0.000 2.285 115 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 115 E C 2.115 178.719 176.600 0.007 0.000 0.997 115 E CA 0.972 57.382 56.400 0.016 0.000 0.845 115 E CB -0.044 29.665 29.700 0.015 0.000 0.782 115 E HN 0.806 nan 8.360 nan 0.000 0.491 116 S N 0.663 116.365 115.700 0.003 0.000 2.341 116 S HA -0.034 4.436 4.470 -0.001 0.000 0.216 116 S C 1.383 175.980 174.600 -0.005 0.000 1.034 116 S CA 0.782 58.981 58.200 -0.002 0.000 0.964 116 S CB -0.068 63.130 63.200 -0.004 0.000 0.882 116 S HN 0.472 nan 8.310 nan 0.000 0.469 117 C N 1.121 120.418 119.300 -0.005 0.000 2.435 117 C HA 0.884 5.343 4.460 -0.001 0.000 0.333 117 C C 1.860 176.848 174.990 -0.004 0.000 1.202 117 C CA -0.684 58.329 59.018 -0.009 0.000 1.830 117 C CB 0.450 28.183 27.740 -0.011 0.000 2.326 117 C HN 0.480 nan 8.230 nan 0.000 0.507 118 G N 1.484 110.276 108.800 -0.014 0.000 2.625 118 G HA2 0.135 4.094 3.960 -0.001 0.000 0.214 118 G HA3 0.135 4.094 3.960 -0.001 0.000 0.214 118 G C 0.563 175.485 174.900 0.037 0.000 1.132 118 G CA 0.462 45.551 45.100 -0.017 0.000 0.782 118 G HN 0.898 nan 8.290 nan 0.000 0.538 119 V N 0.658 120.587 119.914 0.024 0.000 2.953 119 V HA -0.037 4.083 4.120 -0.001 0.000 0.304 119 V C 0.494 176.614 176.094 0.044 0.000 1.138 119 V CA 0.223 62.533 62.300 0.016 0.000 1.266 119 V CB 0.533 32.339 31.823 -0.029 0.000 0.923 119 V HN 0.446 nan 8.190 nan 0.000 0.505 120 E N 3.054 123.207 120.200 -0.078 0.000 2.331 120 E HA 0.429 4.778 4.350 -0.001 0.000 0.272 120 E C -0.500 175.898 176.600 -0.337 0.000 1.036 120 E CA -0.326 55.852 56.400 -0.371 0.000 0.864 120 E CB 1.070 30.173 29.700 -0.995 0.000 1.035 120 E HN 0.480 nan 8.360 nan 0.000 0.408 121 I N 2.042 122.429 120.570 -0.304 0.000 2.440 121 I HA 0.174 4.344 4.170 -0.001 0.000 0.294 121 I C 1.097 177.102 176.117 -0.186 0.000 0.995 121 I CA -0.498 60.678 61.300 -0.207 0.000 1.306 121 I CB 1.063 38.938 38.000 -0.208 0.000 1.407 121 I HN 0.568 nan 8.210 nan 0.000 0.501 122 G N 4.967 113.694 108.800 -0.122 0.000 2.464 122 G HA2 0.060 4.020 3.960 -0.001 0.000 0.231 122 G HA3 0.060 4.020 3.960 -0.001 0.000 0.231 122 G C 0.930 175.834 174.900 0.007 0.000 1.267 122 G CA -0.236 44.831 45.100 -0.055 0.000 0.863 122 G HN 0.694 nan 8.290 nan 0.000 0.559 123 I N 1.237 121.867 120.570 0.100 0.000 2.202 123 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 123 I C 2.960 179.221 176.117 0.239 0.000 1.091 123 I CA 1.659 63.069 61.300 0.183 0.000 1.368 123 I CB -0.167 37.948 38.000 0.192 0.000 1.058 123 I HN 0.759 nan 8.210 nan 0.000 0.410 124 R N 1.259 121.849 120.500 0.150 0.000 2.148 124 R HA -0.155 4.185 4.340 -0.001 0.000 0.227 124 R C 2.363 178.733 176.300 0.117 0.000 1.103 124 R CA 1.186 57.366 56.100 0.133 0.000 0.983 124 R CB -0.412 29.936 30.300 0.080 0.000 0.874 124 R HN 0.230 nan 8.270 nan 0.000 0.451 125 R N 0.792 121.335 120.500 0.071 0.000 2.090 125 R HA 0.017 4.357 4.340 -0.001 0.000 0.228 125 R C 2.071 178.400 176.300 0.049 0.000 1.110 125 R CA 1.103 57.225 56.100 0.037 0.000 0.973 125 R CB -0.131 30.163 30.300 -0.009 0.000 0.869 125 R HN 0.343 nan 8.270 nan 0.000 0.440 126 L N 0.318 121.558 121.223 0.027 0.000 2.291 126 L HA -0.076 4.264 4.340 -0.001 0.000 0.214 126 L C 2.058 179.161 176.870 0.389 0.000 1.120 126 L CA 1.022 55.839 54.840 -0.040 0.000 0.799 126 L CB -0.175 41.493 42.059 -0.652 0.000 0.925 126 L HN 0.262 nan 8.230 nan 0.000 0.446 127 E N -0.175 120.337 120.200 0.519 0.000 2.208 127 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 127 E C 2.166 178.885 176.600 0.199 0.000 0.988 127 E CA 0.881 57.549 56.400 0.446 0.000 0.828 127 E CB 0.123 29.980 29.700 0.262 0.000 0.763 127 E HN 0.479 nan 8.360 nan 0.000 0.478 128 A N 0.544 123.444 122.820 0.134 0.000 1.855 128 A HA 0.057 4.377 4.320 -0.001 0.000 0.213 128 A C 1.259 178.857 177.584 0.022 0.000 1.195 128 A CA 0.766 52.830 52.037 0.046 0.000 0.610 128 A CB 0.223 19.246 19.000 0.037 0.000 0.837 128 A HN -0.015 nan 8.150 nan 0.000 0.444 129 R N -0.280 120.262 120.500 0.071 0.000 2.547 129 R HA 0.217 4.557 4.340 -0.001 0.000 0.280 129 R C -2.352 174.046 176.300 0.164 0.000 1.630 129 R CA -1.522 54.638 56.100 0.100 0.000 1.470 129 R CB 1.428 31.782 30.300 0.090 0.000 1.178 129 R HN 0.290 nan 8.270 nan 0.000 0.591 130 P HA -0.111 nan 4.420 nan 0.000 0.226 130 P C 0.502 178.009 177.300 0.346 0.000 1.146 130 P CA 1.153 64.464 63.100 0.351 0.000 0.773 130 P CB 0.390 32.421 31.700 0.552 0.000 0.772 131 T N -0.660 114.086 114.554 0.320 0.000 3.107 131 T HA 0.286 4.635 4.350 -0.001 0.000 0.249 131 T C 0.979 175.758 174.700 0.131 0.000 1.096 131 T CA -0.102 62.144 62.100 0.243 0.000 1.012 131 T CB -0.255 68.760 68.868 0.246 0.000 0.977 131 T HN 0.124 nan 8.240 nan 0.000 0.527 132 A N 1.627 124.494 122.820 0.077 0.000 2.566 132 A HA 0.130 4.450 4.320 -0.001 0.000 0.245 132 A C 0.893 178.465 177.584 -0.020 0.000 1.056 132 A CA -0.009 52.035 52.037 0.012 0.000 0.757 132 A CB 0.131 19.111 19.000 -0.034 0.000 0.979 132 A HN 0.182 nan 8.150 nan 0.000 0.508 133 D N 1.057 121.455 120.400 -0.002 0.000 2.380 133 D HA 0.186 4.825 4.640 -0.001 0.000 0.212 133 D C 0.309 176.601 176.300 -0.014 0.000 1.021 133 D CA 0.766 54.764 54.000 -0.003 0.000 0.884 133 D CB 0.191 40.999 40.800 0.014 0.000 1.001 133 D HN 0.496 nan 8.370 nan 0.000 0.506 134 L N 1.209 122.422 121.223 -0.016 0.000 2.354 134 L HA 0.372 4.712 4.340 -0.001 0.000 0.269 134 L C 0.652 177.502 176.870 -0.033 0.000 1.005 134 L CA -1.120 53.709 54.840 -0.018 0.000 0.819 134 L CB 2.274 44.328 42.059 -0.009 0.000 1.311 134 L HN 0.087 nan 8.230 nan 0.000 0.423 135 C N 0.260 119.538 119.300 -0.035 0.000 2.705 135 C HA 0.198 4.658 4.460 -0.001 0.000 0.365 135 C C 2.032 177.002 174.990 -0.034 0.000 1.353 135 C CA -0.615 58.374 59.018 -0.047 0.000 2.339 135 C CB -0.098 27.614 27.740 -0.046 0.000 2.576 135 C HN 0.830 nan 8.230 nan 0.000 0.716 136 I N 0.788 121.337 120.570 -0.034 0.000 2.264 136 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 136 I C 2.019 178.126 176.117 -0.017 0.000 1.111 136 I CA 1.989 63.275 61.300 -0.023 0.000 1.382 136 I CB -0.694 37.293 38.000 -0.022 0.000 1.060 136 I HN 0.711 nan 8.210 nan 0.000 0.418 137 D N 0.715 121.103 120.400 -0.019 0.000 2.084 137 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 137 D C 2.287 178.580 176.300 -0.012 0.000 0.985 137 D CA 1.298 55.289 54.000 -0.015 0.000 0.826 137 D CB -0.479 40.311 40.800 -0.017 0.000 0.978 137 D HN 0.351 nan 8.370 nan 0.000 0.456 138 C N 0.878 120.170 119.300 -0.013 0.000 2.440 138 C HA -0.023 4.436 4.460 -0.001 0.000 0.278 138 C C 2.435 177.422 174.990 -0.006 0.000 1.295 138 C CA 0.117 59.130 59.018 -0.009 0.000 1.738 138 C CB -0.446 27.288 27.740 -0.009 0.000 1.987 138 C HN 0.241 nan 8.230 nan 0.000 0.492 139 K N 1.142 121.538 120.400 -0.007 0.000 2.026 139 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 139 K C 1.982 178.581 176.600 -0.001 0.000 1.048 139 K CA 1.875 58.160 56.287 -0.003 0.000 0.929 139 K CB -0.926 31.572 32.500 -0.004 0.000 0.713 139 K HN 0.435 nan 8.250 nan 0.000 0.439 140 T N 1.930 116.483 114.554 -0.003 0.000 2.737 140 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 140 T C 1.832 176.532 174.700 -0.001 0.000 1.038 140 T CA 0.919 63.019 62.100 -0.001 0.000 1.144 140 T CB -0.140 68.727 68.868 -0.003 0.000 0.866 140 T HN 0.012 nan 8.240 nan 0.000 0.434 141 L N 1.323 122.544 121.223 -0.002 0.000 2.042 141 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 141 L C 2.764 179.634 176.870 -0.000 0.000 1.076 141 L CA 1.690 56.529 54.840 -0.002 0.000 0.749 141 L CB -1.216 40.841 42.059 -0.004 0.000 0.893 141 L HN 0.247 nan 8.230 nan 0.000 0.432 142 A N -0.918 121.902 122.820 0.000 0.000 1.902 142 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 142 A C 2.190 179.777 177.584 0.004 0.000 1.181 142 A CA 1.762 53.800 52.037 0.002 0.000 0.623 142 A CB -0.509 18.493 19.000 0.003 0.000 0.818 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 E N -0.299 119.903 120.200 0.004 0.000 2.110 143 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 143 E C 1.879 178.482 176.600 0.004 0.000 0.988 143 E CA 1.078 57.481 56.400 0.006 0.000 0.804 143 E CB -0.251 29.453 29.700 0.006 0.000 0.745 143 E HN 0.577 nan 8.360 nan 0.000 0.458 144 I N 1.202 121.774 120.570 0.003 0.000 2.202 144 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 144 I C 2.308 178.426 176.117 0.002 0.000 1.091 144 I CA 1.323 62.624 61.300 0.002 0.000 1.368 144 I CB -1.124 36.877 38.000 0.001 0.000 1.058 144 I HN 0.068 nan 8.210 nan 0.000 0.410 145 R N 0.614 121.115 120.500 0.002 0.000 2.103 145 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 145 R C 2.221 178.522 176.300 0.003 0.000 1.142 145 R CA 1.258 57.359 56.100 0.002 0.000 0.960 145 R CB -0.419 29.882 30.300 0.002 0.000 0.858 145 R HN 0.419 nan 8.270 nan 0.000 0.439 146 E N 1.603 121.805 120.200 0.004 0.000 2.021 146 E HA -0.247 4.103 4.350 -0.001 0.000 0.200 146 E C 1.785 178.388 176.600 0.005 0.000 1.015 146 E CA 1.848 58.251 56.400 0.005 0.000 0.824 146 E CB 0.017 29.720 29.700 0.006 0.000 0.762 146 E HN 0.365 nan 8.360 nan 0.000 0.454 147 K N 0.103 120.505 120.400 0.005 0.000 2.160 147 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 147 K C 2.295 178.897 176.600 0.004 0.000 1.047 147 K CA 1.587 57.876 56.287 0.004 0.000 0.930 147 K CB -0.142 32.361 32.500 0.004 0.000 0.720 147 K HN 0.074 nan 8.250 nan 0.000 0.450 148 Q N 0.161 119.963 119.800 0.003 0.000 2.165 148 Q HA 0.111 4.450 4.340 -0.001 0.000 0.197 148 Q C 1.977 177.978 176.000 0.003 0.000 0.952 148 Q CA 0.833 56.637 55.803 0.003 0.000 0.848 148 Q CB 0.094 28.833 28.738 0.002 0.000 0.931 148 Q HN 0.270 nan 8.270 nan 0.000 0.470 149 M N -0.476 119.125 119.600 0.003 0.000 2.394 149 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 149 M C 1.388 177.690 176.300 0.003 0.000 1.073 149 M CA 1.078 56.380 55.300 0.003 0.000 1.111 149 M CB 0.123 32.724 32.600 0.003 0.000 1.401 149 M HN 0.263 nan 8.290 nan 0.000 0.448 150 A N 0.282 123.105 122.820 0.004 0.000 1.908 150 A HA 0.371 4.690 4.320 -0.001 0.000 0.217 150 A C 1.451 179.037 177.584 0.004 0.000 1.378 150 A CA 0.687 52.726 52.037 0.004 0.000 0.613 150 A CB -1.433 17.570 19.000 0.005 0.000 1.053 150 A HN 0.487 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.802 108.800 0.004 0.000 5.446 151 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 151 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 151 G CA 0.000 45.102 45.100 0.004 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925