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 2z6p_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADEATRRVVS EIPVLKTNAG PRDRELWVQR LKEEYQSLIR YVENNKNADN DATA SEQUENCE DWFRLESNKE GTRWFGKCWY IHDLLKYEFD IEFDIPITYP TTAPEIAVPE DATA SEQUENCE LDGKTAKXYR GGKICLTDHF KPLWARNVPK FGLAHLXALG LGPWLAVEIP DATA SEQUENCE DLIQKGVIQH KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.647 177.584 0.106 0.000 1.274 2 A CA 0.000 52.078 52.037 0.068 0.000 0.836 2 A CB 0.000 19.065 19.000 0.109 0.000 0.831 3 D N 0.607 121.053 120.400 0.076 0.000 2.097 3 D HA -0.095 4.562 4.640 0.028 0.000 0.195 3 D C 1.688 178.027 176.300 0.064 0.000 0.989 3 D CA 1.772 55.811 54.000 0.066 0.000 0.827 3 D CB -0.068 40.756 40.800 0.039 0.000 0.966 3 D HN 0.566 nan 8.370 nan 0.000 0.456 4 E N 0.800 121.030 120.200 0.050 0.000 2.077 4 E HA -0.100 4.267 4.350 0.028 0.000 0.193 4 E C 1.872 178.506 176.600 0.057 0.000 0.989 4 E CA 1.438 57.866 56.400 0.047 0.000 0.800 4 E CB -0.337 29.384 29.700 0.034 0.000 0.746 4 E HN 0.161 nan 8.360 nan 0.000 0.452 5 A N -0.439 122.418 122.820 0.062 0.000 1.933 5 A HA -0.183 4.154 4.320 0.028 0.000 0.218 5 A C 2.435 180.073 177.584 0.091 0.000 1.175 5 A CA 2.117 54.196 52.037 0.069 0.000 0.628 5 A CB -1.025 18.014 19.000 0.066 0.000 0.814 5 A HN 0.375 nan 8.150 nan 0.000 0.444 6 T N -0.959 113.663 114.554 0.113 0.000 2.737 6 T HA -0.115 4.252 4.350 0.028 0.000 0.265 6 T C 2.092 176.856 174.700 0.107 0.000 1.038 6 T CA 1.303 63.481 62.100 0.130 0.000 1.144 6 T CB -0.225 68.745 68.868 0.170 0.000 0.866 6 T HN 0.513 nan 8.240 nan 0.000 0.434 7 R N 0.578 121.135 120.500 0.096 0.000 2.091 7 R HA -0.097 4.260 4.340 0.028 0.000 0.238 7 R C 2.581 178.923 176.300 0.070 0.000 1.136 7 R CA 1.361 57.511 56.100 0.082 0.000 0.959 7 R CB -0.093 30.246 30.300 0.065 0.000 0.856 7 R HN 0.047 nan 8.270 nan 0.000 0.437 8 R N -0.056 120.483 120.500 0.065 0.000 2.091 8 R HA -0.085 4.272 4.340 0.028 0.000 0.238 8 R C 2.072 178.411 176.300 0.065 0.000 1.136 8 R CA 1.388 57.524 56.100 0.060 0.000 0.959 8 R CB -0.587 29.745 30.300 0.054 0.000 0.856 8 R HN 0.131 nan 8.270 nan 0.000 0.437 9 V N -0.311 119.642 119.914 0.066 0.000 2.488 9 V HA -0.114 4.023 4.120 0.028 0.000 0.246 9 V C 1.820 177.937 176.094 0.039 0.000 1.046 9 V CA 1.586 63.924 62.300 0.063 0.000 1.053 9 V CB -0.071 31.789 31.823 0.062 0.000 0.679 9 V HN 0.340 nan 8.190 nan 0.000 0.458 10 V N -1.727 118.203 119.914 0.027 0.000 3.578 10 V HA 0.162 4.299 4.120 0.028 0.000 0.290 10 V C 2.142 178.262 176.094 0.045 0.000 1.376 10 V CA 0.769 63.063 62.300 -0.010 0.000 1.083 10 V CB -0.080 31.739 31.823 -0.007 0.000 0.911 10 V HN 0.515 nan 8.190 nan 0.000 0.433 11 S N 1.386 117.125 115.700 0.064 0.000 2.419 11 S HA -0.172 4.315 4.470 0.028 0.000 0.235 11 S C 1.395 176.037 174.600 0.070 0.000 1.019 11 S CA 1.759 60.002 58.200 0.071 0.000 0.982 11 S CB -0.559 62.679 63.200 0.063 0.000 0.789 11 S HN 0.802 nan 8.310 nan 0.000 0.490 12 E N 0.358 120.600 120.200 0.070 0.000 2.499 12 E HA 0.357 4.724 4.350 0.028 0.000 0.199 12 E C -0.508 176.138 176.600 0.077 0.000 1.016 12 E CA -0.223 56.223 56.400 0.076 0.000 0.933 12 E CB 0.291 30.042 29.700 0.085 0.000 1.050 12 E HN 0.589 nan 8.360 nan 0.000 0.462 13 I N 2.643 123.237 120.570 0.039 0.000 2.331 13 I HA 0.208 4.395 4.170 0.028 0.000 0.292 13 I C -2.259 173.889 176.117 0.052 0.000 0.998 13 I CA -2.511 58.776 61.300 -0.022 0.000 1.267 13 I CB 0.911 38.720 38.000 -0.320 0.000 1.386 13 I HN -0.269 nan 8.210 nan 0.000 0.476 14 P HA 0.041 nan 4.420 nan 0.000 0.265 14 P C -0.444 176.954 177.300 0.163 0.000 1.193 14 P CA -0.106 63.055 63.100 0.101 0.000 0.765 14 P CB 0.482 32.235 31.700 0.089 0.000 0.823 15 V N 4.542 124.540 119.914 0.141 0.000 2.732 15 V HA 0.118 4.255 4.120 0.028 0.000 0.297 15 V C 0.754 176.898 176.094 0.083 0.000 1.060 15 V CA -0.102 62.275 62.300 0.128 0.000 1.038 15 V CB 0.641 32.499 31.823 0.059 0.000 1.003 15 V HN 0.342 nan 8.190 nan 0.000 0.481 16 L N 3.725 124.978 121.223 0.049 0.000 2.400 16 L HA 0.535 4.892 4.340 0.028 0.000 0.264 16 L C 1.071 177.929 176.870 -0.021 0.000 1.061 16 L CA 0.208 55.065 54.840 0.029 0.000 0.799 16 L CB 0.737 42.821 42.059 0.041 0.000 1.240 16 L HN 0.651 nan 8.230 nan 0.000 0.461 17 K N -0.881 119.515 120.400 -0.007 0.000 2.567 17 K HA 0.182 4.519 4.320 0.028 0.000 0.199 17 K C -0.134 176.457 176.600 -0.015 0.000 1.412 17 K CA 0.176 56.452 56.287 -0.020 0.000 1.020 17 K CB 0.850 33.349 32.500 -0.001 0.000 1.487 17 K HN 0.649 nan 8.250 nan 0.000 0.531 18 T N 2.348 116.912 114.554 0.017 0.000 2.794 18 T HA 0.083 4.450 4.350 0.028 0.000 0.296 18 T C -0.122 174.606 174.700 0.045 0.000 0.949 18 T CA -0.257 61.867 62.100 0.040 0.000 1.101 18 T CB 0.607 69.519 68.868 0.073 0.000 0.905 18 T HN 0.191 nan 8.240 nan 0.000 0.516 19 N N 2.582 121.301 118.700 0.032 0.000 2.605 19 N HA 0.378 5.135 4.740 0.028 0.000 0.258 19 N C -0.830 174.735 175.510 0.093 0.000 1.156 19 N CA -0.432 52.636 53.050 0.031 0.000 1.008 19 N CB 0.007 38.493 38.487 -0.001 0.000 1.354 19 N HN 0.703 nan 8.380 nan 0.000 0.509 20 A N 1.955 124.880 122.820 0.176 0.000 2.547 20 A HA 0.693 5.030 4.320 0.028 0.000 0.297 20 A C -0.321 177.508 177.584 0.408 0.000 1.056 20 A CA -0.638 51.561 52.037 0.269 0.000 0.688 20 A CB 1.530 20.733 19.000 0.338 0.000 1.282 20 A HN 0.539 nan 8.150 nan 0.000 0.400 21 G N 0.150 109.069 108.800 0.200 0.000 2.932 21 G HA2 0.639 4.616 3.960 0.028 0.000 0.283 21 G HA3 0.639 4.616 3.960 0.028 0.000 0.283 21 G C -2.194 172.309 174.900 -0.662 0.000 1.336 21 G CA -1.612 43.432 45.100 -0.093 0.000 1.056 21 G HN 0.323 nan 8.290 nan 0.000 0.522 22 P HA -0.076 nan 4.420 nan 0.000 0.218 22 P C 1.470 178.393 177.300 -0.628 0.000 1.146 22 P CA 0.994 63.254 63.100 -1.400 0.000 0.813 22 P CB 0.185 31.456 31.700 -0.716 0.000 0.778 23 R N -1.053 119.260 120.500 -0.312 0.000 2.317 23 R HA 0.061 4.418 4.340 0.028 0.000 0.208 23 R C 0.241 176.528 176.300 -0.021 0.000 0.914 23 R CA 0.316 56.344 56.100 -0.120 0.000 1.060 23 R CB -0.120 30.133 30.300 -0.078 0.000 1.015 23 R HN 0.172 nan 8.270 nan 0.000 0.498 24 D N 0.654 121.068 120.400 0.024 0.000 2.358 24 D HA 0.086 4.743 4.640 0.028 0.000 0.224 24 D C 0.591 177.004 176.300 0.189 0.000 1.123 24 D CA -0.046 54.026 54.000 0.121 0.000 0.833 24 D CB 0.307 41.199 40.800 0.152 0.000 0.946 24 D HN -0.004 nan 8.370 nan 0.000 0.505 25 R N 0.903 121.523 120.500 0.201 0.000 3.934 25 R HA -0.233 4.124 4.340 0.028 0.000 0.384 25 R C 1.724 178.144 176.300 0.201 0.000 0.241 25 R CA 1.789 57.998 56.100 0.181 0.000 1.241 25 R CB -1.597 28.769 30.300 0.111 0.000 0.999 25 R HN 0.356 nan 8.270 nan 0.000 0.562 26 E N 2.402 122.683 120.200 0.135 0.000 2.153 26 E HA -0.131 4.236 4.350 0.028 0.000 0.194 26 E C 2.120 178.796 176.600 0.125 0.000 0.988 26 E CA 1.914 58.379 56.400 0.110 0.000 0.811 26 E CB -0.319 29.426 29.700 0.076 0.000 0.746 26 E HN 0.640 nan 8.360 nan 0.000 0.466 27 L N -0.469 120.848 121.223 0.156 0.000 2.179 27 L HA 0.019 4.376 4.340 0.028 0.000 0.208 27 L C 2.600 179.620 176.870 0.250 0.000 1.096 27 L CA 0.972 55.911 54.840 0.165 0.000 0.779 27 L CB -0.539 41.611 42.059 0.153 0.000 0.922 27 L HN 0.255 nan 8.230 nan 0.000 0.443 28 W N 0.442 121.800 121.300 0.096 0.000 2.409 28 W HA -0.152 4.536 4.660 0.046 0.000 0.299 28 W C 2.050 178.652 176.519 0.139 0.000 1.203 28 W CA 1.006 58.429 57.345 0.129 0.000 1.298 28 W CB 0.106 29.643 29.460 0.127 0.000 1.127 28 W HN -0.110 nan 8.180 nan 0.000 0.528 29 V N 1.506 121.445 119.914 0.041 0.000 2.324 29 V HA -0.376 3.761 4.120 0.028 0.000 0.250 29 V C 2.432 178.471 176.094 -0.090 0.000 1.060 29 V CA 2.588 64.836 62.300 -0.086 0.000 1.042 29 V CB -1.218 30.615 31.823 0.016 0.000 0.650 29 V HN 0.230 nan 8.190 nan 0.000 0.450 30 Q N 0.593 120.386 119.800 -0.011 0.000 2.079 30 Q HA -0.211 4.146 4.340 0.028 0.000 0.200 30 Q C 2.184 178.179 176.000 -0.008 0.000 0.974 30 Q CA 2.005 57.811 55.803 0.005 0.000 0.840 30 Q CB -0.421 28.342 28.738 0.041 0.000 0.898 30 Q HN 0.517 nan 8.270 nan 0.000 0.430 31 R N -0.113 120.380 120.500 -0.011 0.000 2.081 31 R HA -0.042 4.315 4.340 0.028 0.000 0.235 31 R C 2.091 178.324 176.300 -0.112 0.000 1.131 31 R CA 1.623 57.722 56.100 -0.002 0.000 0.960 31 R CB -0.755 29.632 30.300 0.144 0.000 0.856 31 R HN 0.448 nan 8.270 nan 0.000 0.436 32 L N 0.320 121.336 121.223 -0.344 0.000 2.083 32 L HA -0.179 4.178 4.340 0.028 0.000 0.209 32 L C 2.298 179.230 176.870 0.103 0.000 1.083 32 L CA 1.716 56.437 54.840 -0.198 0.000 0.752 32 L CB -0.348 41.515 42.059 -0.327 0.000 0.899 32 L HN 0.234 nan 8.230 nan 0.000 0.433 33 K N -0.031 120.392 120.400 0.039 0.000 2.057 33 K HA -0.195 4.142 4.320 0.028 0.000 0.207 33 K C 1.948 178.621 176.600 0.121 0.000 1.049 33 K CA 1.492 57.832 56.287 0.088 0.000 0.931 33 K CB -0.133 32.387 32.500 0.033 0.000 0.714 33 K HN 0.384 nan 8.250 nan 0.000 0.440 34 E N 0.731 120.983 120.200 0.086 0.000 2.077 34 E HA -0.166 4.201 4.350 0.028 0.000 0.193 34 E C 2.010 178.680 176.600 0.117 0.000 0.989 34 E CA 0.854 57.310 56.400 0.093 0.000 0.800 34 E CB 0.088 29.833 29.700 0.074 0.000 0.746 34 E HN 0.243 nan 8.360 nan 0.000 0.452 35 E N 0.308 120.576 120.200 0.114 0.000 2.051 35 E HA -0.184 4.183 4.350 0.028 0.000 0.192 35 E C 1.981 178.618 176.600 0.062 0.000 0.991 35 E CA 1.163 57.606 56.400 0.070 0.000 0.799 35 E CB -0.342 29.366 29.700 0.013 0.000 0.748 35 E HN 0.409 nan 8.360 nan 0.000 0.449 36 Y N 1.893 122.271 120.300 0.130 0.000 2.242 36 Y HA -0.213 4.352 4.550 0.025 0.000 0.291 36 Y C 2.811 178.774 175.900 0.106 0.000 1.137 36 Y CA 1.874 60.061 58.100 0.145 0.000 1.181 36 Y CB -0.270 38.262 38.460 0.120 0.000 0.989 36 Y HN 0.197 nan 8.280 nan 0.000 0.527 37 Q N -1.042 118.897 119.800 0.232 0.000 2.124 37 Q HA -0.189 4.168 4.340 0.028 0.000 0.202 37 Q C 2.346 178.426 176.000 0.132 0.000 0.977 37 Q CA 1.903 57.798 55.803 0.154 0.000 0.850 37 Q CB -0.602 28.204 28.738 0.114 0.000 0.901 37 Q HN 0.288 nan 8.270 nan 0.000 0.429 38 S N 0.237 116.011 115.700 0.122 0.000 2.371 38 S HA -0.010 4.477 4.470 0.028 0.000 0.224 38 S C 1.922 176.594 174.600 0.120 0.000 1.029 38 S CA 0.552 58.812 58.200 0.099 0.000 0.978 38 S CB -0.218 63.037 63.200 0.092 0.000 0.833 38 S HN 0.464 nan 8.310 nan 0.000 0.466 39 L N 0.511 121.812 121.223 0.129 0.000 2.017 39 L HA -0.050 4.307 4.340 0.028 0.000 0.208 39 L C 2.402 179.401 176.870 0.214 0.000 1.073 39 L CA 1.054 56.016 54.840 0.204 0.000 0.745 39 L CB -0.407 41.735 42.059 0.138 0.000 0.894 39 L HN 0.349 nan 8.230 nan 0.000 0.432 40 I N -0.181 120.489 120.570 0.166 0.000 2.394 40 I HA -0.223 3.964 4.170 0.028 0.000 0.251 40 I C 2.608 178.782 176.117 0.096 0.000 1.136 40 I CA 1.152 62.522 61.300 0.117 0.000 1.425 40 I CB -0.268 37.804 38.000 0.121 0.000 1.079 40 I HN 0.106 nan 8.210 nan 0.000 0.425 41 R N -0.479 120.095 120.500 0.122 0.000 2.075 41 R HA -0.244 4.113 4.340 0.028 0.000 0.232 41 R C 2.279 178.674 176.300 0.159 0.000 1.126 41 R CA 1.752 57.921 56.100 0.115 0.000 0.963 41 R CB -1.124 29.242 30.300 0.109 0.000 0.858 41 R HN 0.423 nan 8.270 nan 0.000 0.435 42 Y N 0.216 120.549 120.300 0.056 0.000 2.181 42 Y HA -0.132 4.435 4.550 0.029 0.000 0.288 42 Y C 1.916 177.873 175.900 0.095 0.000 1.146 42 Y CA 1.585 59.738 58.100 0.087 0.000 1.164 42 Y CB -0.547 37.977 38.460 0.107 0.000 0.982 42 Y HN -0.073 nan 8.280 nan 0.000 0.515 43 V N 0.777 120.645 119.914 -0.078 0.000 2.332 43 V HA -0.326 3.811 4.120 0.028 0.000 0.248 43 V C 2.432 178.430 176.094 -0.160 0.000 1.055 43 V CA 2.333 64.467 62.300 -0.276 0.000 1.038 43 V CB -0.740 30.907 31.823 -0.294 0.000 0.651 43 V HN 0.501 nan 8.190 nan 0.000 0.450 44 E N 0.325 120.490 120.200 -0.060 0.000 2.051 44 E HA -0.261 4.106 4.350 0.028 0.000 0.192 44 E C 2.074 178.665 176.600 -0.015 0.000 0.991 44 E CA 1.599 57.982 56.400 -0.030 0.000 0.799 44 E CB -0.113 29.590 29.700 0.005 0.000 0.748 44 E HN 0.608 nan 8.360 nan 0.000 0.449 45 N N 1.167 119.877 118.700 0.017 0.000 2.104 45 N HA -0.160 4.597 4.740 0.028 0.000 0.190 45 N C 1.496 177.017 175.510 0.018 0.000 1.024 45 N CA 1.291 54.369 53.050 0.046 0.000 0.853 45 N CB -0.611 37.950 38.487 0.123 0.000 1.008 45 N HN 0.232 nan 8.380 nan 0.000 0.424 46 N N 1.064 119.732 118.700 -0.053 0.000 2.120 46 N HA -0.079 4.678 4.740 0.028 0.000 0.188 46 N C 1.513 177.015 175.510 -0.013 0.000 1.024 46 N CA 0.850 53.880 53.050 -0.034 0.000 0.852 46 N CB -0.146 38.264 38.487 -0.128 0.000 1.003 46 N HN 0.389 nan 8.380 nan 0.000 0.424 47 K N 0.598 120.967 120.400 -0.052 0.000 2.057 47 K HA -0.008 4.329 4.320 0.028 0.000 0.207 47 K C 1.353 177.941 176.600 -0.019 0.000 1.049 47 K CA 0.911 57.171 56.287 -0.044 0.000 0.931 47 K CB -0.080 32.383 32.500 -0.061 0.000 0.714 47 K HN 0.173 nan 8.250 nan 0.000 0.440 48 N N 0.641 119.337 118.700 -0.007 0.000 2.381 48 N HA -0.105 4.652 4.740 0.028 0.000 0.182 48 N C 1.114 176.633 175.510 0.015 0.000 1.025 48 N CA 0.951 54.004 53.050 0.005 0.000 0.888 48 N CB 0.036 38.531 38.487 0.014 0.000 0.965 48 N HN 0.166 nan 8.380 nan 0.000 0.438 49 A N 0.154 122.989 122.820 0.025 0.000 2.379 49 A HA 0.116 4.453 4.320 0.028 0.000 0.236 49 A C 0.286 177.887 177.584 0.029 0.000 1.272 49 A CA -0.062 51.996 52.037 0.035 0.000 0.886 49 A CB -0.080 18.954 19.000 0.058 0.000 0.962 49 A HN 0.148 nan 8.150 nan 0.000 0.504 50 D N -1.143 119.266 120.400 0.016 0.000 2.751 50 D HA -0.207 4.450 4.640 0.028 0.000 0.233 50 D C -0.104 176.216 176.300 0.032 0.000 1.149 50 D CA 1.427 55.432 54.000 0.009 0.000 0.682 50 D CB -1.408 39.392 40.800 0.000 0.000 1.068 50 D HN 0.487 nan 8.370 nan 0.000 0.429 51 N N 0.412 119.152 118.700 0.067 0.000 2.622 51 N HA 0.127 4.884 4.740 0.028 0.000 0.304 51 N C -1.437 174.220 175.510 0.245 0.000 1.844 51 N CA -0.540 52.598 53.050 0.147 0.000 0.886 51 N CB 0.542 39.119 38.487 0.149 0.000 1.366 51 N HN 0.109 nan 8.380 nan 0.000 0.491 52 D N 1.042 121.512 120.400 0.117 0.000 2.455 52 D HA -0.009 4.648 4.640 0.028 0.000 0.234 52 D C 0.773 177.187 176.300 0.190 0.000 1.224 52 D CA -0.328 53.695 54.000 0.038 0.000 0.999 52 D CB -0.033 40.712 40.800 -0.092 0.000 1.072 52 D HN 0.482 nan 8.370 nan 0.000 0.514 53 W N 4.399 125.814 121.300 0.191 0.000 3.127 53 W HA 0.235 4.912 4.660 0.028 0.000 0.344 53 W C -0.802 176.144 176.519 0.712 0.000 1.151 53 W CA -0.754 56.864 57.345 0.455 0.000 1.765 53 W CB -0.851 28.841 29.460 0.386 0.000 1.085 53 W HN 0.140 nan 8.180 nan 0.000 0.596 54 F N 0.639 120.559 119.950 -0.050 0.000 2.713 54 F HA 0.798 5.342 4.527 0.028 0.000 0.311 54 F C -0.906 174.918 175.800 0.040 0.000 1.141 54 F CA -1.679 56.246 58.000 -0.126 0.000 0.939 54 F CB 0.752 39.330 39.000 -0.705 0.000 1.325 54 F HN -0.350 nan 8.300 nan 0.000 0.453 55 R N 2.185 122.730 120.500 0.075 0.000 2.686 55 R HA 0.760 5.117 4.340 0.028 0.000 0.283 55 R C -1.819 174.590 176.300 0.182 0.000 0.978 55 R CA -0.914 55.199 56.100 0.023 0.000 0.897 55 R CB 2.422 32.800 30.300 0.131 0.000 1.192 55 R HN 0.886 nan 8.270 nan 0.000 0.457 56 L N 1.631 122.963 121.223 0.182 0.000 2.409 56 L HA 0.508 4.865 4.340 0.028 0.000 0.262 56 L C -0.105 176.777 176.870 0.020 0.000 0.992 56 L CA -0.666 54.271 54.840 0.161 0.000 0.817 56 L CB 2.668 44.942 42.059 0.358 0.000 1.350 56 L HN 0.676 nan 8.230 nan 0.000 0.411 57 E N 0.673 120.697 120.200 -0.293 0.000 2.410 57 E HA 0.740 5.107 4.350 0.028 0.000 0.269 57 E C -1.323 174.717 176.600 -0.934 0.000 0.937 57 E CA -0.850 55.253 56.400 -0.495 0.000 0.793 57 E CB 2.292 31.677 29.700 -0.524 0.000 1.314 57 E HN 0.443 nan 8.360 nan 0.000 0.447 58 S N 0.414 115.548 115.700 -0.944 0.000 2.671 58 S HA 0.437 4.924 4.470 0.028 0.000 0.299 58 S C -0.121 174.187 174.600 -0.487 0.000 1.116 58 S CA -0.960 56.547 58.200 -1.155 0.000 0.912 58 S CB 0.967 62.966 63.200 -2.003 0.000 1.130 58 S HN 0.685 nan 8.310 nan 0.000 0.501 59 N N 0.908 119.449 118.700 -0.265 0.000 2.263 59 N HA 0.101 4.858 4.740 0.028 0.000 0.239 59 N C 0.764 176.222 175.510 -0.086 0.000 1.317 59 N CA -0.423 52.590 53.050 -0.062 0.000 0.909 59 N CB 0.110 38.602 38.487 0.007 0.000 1.171 59 N HN 0.865 nan 8.380 nan 0.000 0.492 60 K N -0.260 120.125 120.400 -0.026 0.000 2.103 60 K HA -0.148 4.189 4.320 0.028 0.000 0.207 60 K C 1.081 177.695 176.600 0.023 0.000 1.048 60 K CA 1.457 57.735 56.287 -0.017 0.000 0.930 60 K CB -0.048 32.452 32.500 -0.000 0.000 0.716 60 K HN 0.629 nan 8.250 nan 0.000 0.444 61 E N -1.029 119.216 120.200 0.074 0.000 2.481 61 E HA 0.017 4.384 4.350 0.028 0.000 0.195 61 E C 0.638 177.451 176.600 0.355 0.000 1.047 61 E CA 0.395 56.913 56.400 0.198 0.000 0.867 61 E CB 0.268 30.078 29.700 0.183 0.000 0.858 61 E HN 0.603 nan 8.360 nan 0.000 0.513 62 G N 1.734 110.635 108.800 0.169 0.000 2.160 62 G HA2 -0.335 3.642 3.960 0.028 0.000 0.251 62 G HA3 -0.335 3.642 3.960 0.028 0.000 0.251 62 G C 0.959 176.176 174.900 0.528 0.000 1.008 62 G CA 0.892 46.116 45.100 0.207 0.000 0.724 62 G HN 0.425 nan 8.290 nan 0.000 0.514 63 T N -3.434 111.298 114.554 0.298 0.000 3.014 63 T HA 0.451 4.818 4.350 0.028 0.000 0.250 63 T C 0.873 175.689 174.700 0.193 0.000 1.060 63 T CA 0.873 63.135 62.100 0.270 0.000 1.040 63 T CB 0.549 69.491 68.868 0.124 0.000 0.971 63 T HN 0.629 nan 8.240 nan 0.000 0.497 64 R N -0.204 120.326 120.500 0.051 0.000 2.513 64 R HA 0.564 4.921 4.340 0.028 0.000 0.301 64 R C -2.347 173.855 176.300 -0.164 0.000 0.968 64 R CA -0.834 55.287 56.100 0.035 0.000 0.872 64 R CB 0.990 31.315 30.300 0.041 0.000 1.177 64 R HN 0.302 nan 8.270 nan 0.000 0.444 65 W N 5.861 126.963 121.300 -0.331 0.000 2.689 65 W HA 0.600 5.271 4.660 0.019 0.000 0.340 65 W C -0.878 175.432 176.519 -0.349 0.000 1.060 65 W CA -0.327 56.676 57.345 -0.570 0.000 1.218 65 W CB 1.433 30.159 29.460 -1.224 0.000 1.410 65 W HN 0.470 nan 8.180 nan 0.000 0.528 66 F N 0.388 120.259 119.950 -0.133 0.000 2.678 66 F HA 0.954 5.497 4.527 0.026 0.000 0.308 66 F C -0.054 175.750 175.800 0.008 0.000 1.118 66 F CA -0.954 57.003 58.000 -0.072 0.000 0.959 66 F CB 1.150 40.107 39.000 -0.072 0.000 1.305 66 F HN 0.675 nan 8.300 nan 0.000 0.443 67 G N 1.377 110.273 108.800 0.160 0.000 2.435 67 G HA2 0.538 4.515 3.960 0.028 0.000 0.228 67 G HA3 0.538 4.515 3.960 0.028 0.000 0.228 67 G C -2.224 172.700 174.900 0.039 0.000 1.198 67 G CA -1.157 43.990 45.100 0.079 0.000 0.948 67 G HN 0.698 nan 8.290 nan 0.000 0.487 68 K N -0.806 119.545 120.400 -0.081 0.000 2.469 68 K HA 0.625 4.962 4.320 0.028 0.000 0.254 68 K C -0.889 175.443 176.600 -0.447 0.000 0.939 68 K CA -0.630 55.455 56.287 -0.336 0.000 0.812 68 K CB 2.486 34.618 32.500 -0.614 0.000 1.301 68 K HN 0.994 nan 8.250 nan 0.000 0.433 69 C N -0.772 118.314 119.300 -0.357 0.000 2.707 69 C HA 0.730 5.207 4.460 0.028 0.000 0.313 69 C C -0.971 173.940 174.990 -0.132 0.000 1.209 69 C CA -0.882 58.099 59.018 -0.061 0.000 1.635 69 C CB 0.761 28.738 27.740 0.395 0.000 2.206 69 C HN 0.796 nan 8.230 nan 0.000 0.485 70 W N 0.696 122.321 121.300 0.542 0.000 2.761 70 W HA 0.553 5.230 4.660 0.029 0.000 0.340 70 W C -1.170 175.705 176.519 0.593 0.000 1.072 70 W CA -0.455 57.170 57.345 0.467 0.000 1.215 70 W CB 1.864 31.503 29.460 0.299 0.000 1.420 70 W HN 0.849 nan 8.180 nan 0.000 0.519 71 Y N 2.228 122.920 120.300 0.652 0.000 2.421 71 Y HA 0.500 5.066 4.550 0.028 0.000 0.339 71 Y C -1.055 175.141 175.900 0.494 0.000 0.996 71 Y CA -0.903 57.505 58.100 0.513 0.000 1.046 71 Y CB 1.160 39.917 38.460 0.495 0.000 1.226 71 Y HN 0.246 nan 8.280 nan 0.000 0.445 72 I N 5.882 126.298 120.570 -0.256 0.000 2.359 72 I HA 0.315 4.502 4.170 0.028 0.000 0.294 72 I C -0.949 175.126 176.117 -0.071 0.000 0.987 72 I CA -0.298 60.987 61.300 -0.025 0.000 1.225 72 I CB 1.208 39.178 38.000 -0.050 0.000 1.366 72 I HN 0.634 nan 8.210 nan 0.000 0.466 73 H N 5.040 124.206 119.070 0.160 0.000 2.934 73 H HA 0.312 4.885 4.556 0.028 0.000 0.340 73 H C -0.965 174.454 175.328 0.152 0.000 1.008 73 H CA -0.634 55.519 56.048 0.175 0.000 1.317 73 H CB 0.861 30.800 29.762 0.295 0.000 1.670 73 H HN 0.582 nan 8.280 nan 0.000 0.516 74 D N 5.891 126.093 120.400 -0.330 0.000 2.708 74 D HA -0.219 4.438 4.640 0.028 0.000 0.236 74 D C 0.725 176.974 176.300 -0.086 0.000 1.146 74 D CA 1.362 55.231 54.000 -0.218 0.000 0.662 74 D CB -0.877 39.795 40.800 -0.215 0.000 1.059 74 D HN 0.852 nan 8.370 nan 0.000 0.428 75 L N -4.032 117.153 121.223 -0.063 0.000 5.174 75 L HA -0.305 4.052 4.340 0.028 0.000 0.420 75 L C 0.698 177.531 176.870 -0.062 0.000 0.973 75 L CA 0.951 55.760 54.840 -0.052 0.000 1.381 75 L CB -1.074 40.950 42.059 -0.059 0.000 1.819 75 L HN 0.298 nan 8.230 nan 0.000 0.645 76 L N 1.001 122.186 121.223 -0.065 0.000 2.326 76 L HA 0.313 4.670 4.340 0.028 0.000 0.278 76 L C 0.636 177.460 176.870 -0.076 0.000 1.092 76 L CA 0.128 54.812 54.840 -0.260 0.000 0.810 76 L CB 1.282 43.010 42.059 -0.552 0.000 1.153 76 L HN 0.012 nan 8.230 nan 0.000 0.439 77 K N 3.037 123.397 120.400 -0.067 0.000 2.213 77 K HA 0.379 4.716 4.320 0.028 0.000 0.270 77 K C -1.530 175.170 176.600 0.166 0.000 1.002 77 K CA -0.503 55.884 56.287 0.167 0.000 0.868 77 K CB 0.832 33.420 32.500 0.147 0.000 1.093 77 K HN 0.324 nan 8.250 nan 0.000 0.454 78 Y N 1.724 122.237 120.300 0.354 0.000 2.360 78 Y HA 0.234 4.800 4.550 0.028 0.000 0.337 78 Y C 0.131 176.010 175.900 -0.034 0.000 1.039 78 Y CA -0.626 57.559 58.100 0.141 0.000 1.109 78 Y CB 1.721 40.281 38.460 0.166 0.000 1.201 78 Y HN 0.556 nan 8.280 nan 0.000 0.458 79 E N 3.211 123.275 120.200 -0.227 0.000 2.199 79 E HA 0.539 4.906 4.350 0.028 0.000 0.269 79 E C -1.970 174.200 176.600 -0.717 0.000 0.899 79 E CA -0.644 55.542 56.400 -0.356 0.000 0.772 79 E CB 0.954 30.599 29.700 -0.092 0.000 1.155 79 E HN 0.499 nan 8.360 nan 0.000 0.408 80 F N 2.112 122.027 119.950 -0.059 0.000 2.556 80 F HA 0.297 4.841 4.527 0.028 0.000 0.314 80 F C -0.036 175.723 175.800 -0.068 0.000 1.106 80 F CA -1.092 56.905 58.000 -0.006 0.000 0.911 80 F CB 1.522 40.565 39.000 0.072 0.000 1.190 80 F HN 0.256 nan 8.300 nan 0.000 0.448 81 D N 4.237 124.720 120.400 0.138 0.000 2.350 81 D HA 0.400 5.057 4.640 0.028 0.000 0.249 81 D C -0.025 176.345 176.300 0.117 0.000 1.119 81 D CA 0.312 54.364 54.000 0.087 0.000 0.886 81 D CB 1.475 42.319 40.800 0.074 0.000 1.195 81 D HN 0.543 nan 8.370 nan 0.000 0.437 82 I N -1.785 118.850 120.570 0.109 0.000 2.785 82 I HA 0.657 4.844 4.170 0.028 0.000 0.302 82 I C -0.678 175.530 176.117 0.153 0.000 1.069 82 I CA -0.931 60.442 61.300 0.121 0.000 1.045 82 I CB 2.605 40.682 38.000 0.128 0.000 1.236 82 I HN 0.310 nan 8.210 nan 0.000 0.429 83 E N 3.693 123.994 120.200 0.168 0.000 2.407 83 E HA 0.693 5.060 4.350 0.028 0.000 0.279 83 E C -1.777 174.968 176.600 0.241 0.000 1.012 83 E CA -0.790 55.697 56.400 0.145 0.000 0.800 83 E CB 2.504 32.265 29.700 0.102 0.000 1.276 83 E HN 0.729 nan 8.360 nan 0.000 0.452 84 F N -1.090 118.932 119.950 0.121 0.000 2.703 84 F HA 0.577 5.118 4.527 0.022 0.000 0.308 84 F C -1.563 174.308 175.800 0.119 0.000 1.126 84 F CA -1.073 56.962 58.000 0.059 0.000 0.959 84 F CB 1.271 40.255 39.000 -0.027 0.000 1.297 84 F HN 0.333 nan 8.300 nan 0.000 0.441 85 D N 1.557 122.110 120.400 0.255 0.000 2.229 85 D HA 0.518 5.175 4.640 0.028 0.000 0.249 85 D C -0.567 175.867 176.300 0.224 0.000 1.027 85 D CA -0.382 53.729 54.000 0.186 0.000 0.923 85 D CB 1.459 42.315 40.800 0.094 0.000 1.174 85 D HN 0.426 nan 8.370 nan 0.000 0.443 86 I N 3.425 124.099 120.570 0.173 0.000 2.337 86 I HA 0.227 4.414 4.170 0.028 0.000 0.291 86 I C -1.982 174.138 176.117 0.006 0.000 1.046 86 I CA -2.429 58.895 61.300 0.040 0.000 1.324 86 I CB 0.269 38.285 38.000 0.026 0.000 1.409 86 I HN 0.133 nan 8.210 nan 0.000 0.494 87 P HA 0.103 nan 4.420 nan 0.000 0.267 87 P C 1.286 178.603 177.300 0.027 0.000 1.200 87 P CA -0.298 62.826 63.100 0.040 0.000 0.772 87 P CB 0.898 32.645 31.700 0.078 0.000 0.855 88 I N 1.429 121.994 120.570 -0.008 0.000 2.335 88 I HA -0.166 4.021 4.170 0.028 0.000 0.251 88 I C 1.618 177.737 176.117 0.003 0.000 1.129 88 I CA 2.093 63.371 61.300 -0.036 0.000 1.402 88 I CB -1.885 36.093 38.000 -0.037 0.000 1.069 88 I HN 0.393 nan 8.210 nan 0.000 0.424 89 T N -3.065 111.516 114.554 0.046 0.000 3.206 89 T HA 0.032 4.399 4.350 0.028 0.000 0.253 89 T C 0.444 175.217 174.700 0.123 0.000 1.042 89 T CA -0.411 61.726 62.100 0.061 0.000 0.931 89 T CB -0.876 68.016 68.868 0.040 0.000 1.029 89 T HN 0.104 nan 8.240 nan 0.000 0.564 90 Y N 3.997 124.321 120.300 0.039 0.000 2.683 90 Y HA 0.204 4.763 4.550 0.014 0.000 0.340 90 Y C -1.597 174.396 175.900 0.155 0.000 1.245 90 Y CA -1.622 56.553 58.100 0.125 0.000 1.485 90 Y CB 1.050 39.589 38.460 0.132 0.000 1.328 90 Y HN 0.016 nan 8.280 nan 0.000 0.603 91 P HA 0.049 nan 4.420 nan 0.000 0.262 91 P C 0.637 177.890 177.300 -0.078 0.000 1.304 91 P CA 0.594 63.210 63.100 -0.806 0.000 0.859 91 P CB 0.329 31.596 31.700 -0.723 0.000 1.310 92 T N -0.858 113.710 114.554 0.023 0.000 2.857 92 T HA -0.007 4.360 4.350 0.028 0.000 0.266 92 T C 0.854 175.699 174.700 0.243 0.000 1.048 92 T CA 1.308 63.475 62.100 0.112 0.000 1.139 92 T CB -0.390 68.500 68.868 0.037 0.000 0.874 92 T HN 0.177 nan 8.240 nan 0.000 0.455 93 T N 2.274 116.931 114.554 0.172 0.000 2.837 93 T HA 0.657 5.024 4.350 0.028 0.000 0.285 93 T C -0.110 174.600 174.700 0.017 0.000 0.984 93 T CA -0.738 61.408 62.100 0.077 0.000 1.049 93 T CB 1.441 70.345 68.868 0.061 0.000 0.947 93 T HN 0.252 nan 8.240 nan 0.000 0.472 94 A N 4.758 127.351 122.820 -0.378 0.000 2.354 94 A HA 0.652 4.989 4.320 0.028 0.000 0.269 94 A C -2.334 175.067 177.584 -0.305 0.000 1.109 94 A CA -1.546 50.076 52.037 -0.690 0.000 0.800 94 A CB -0.240 18.035 19.000 -1.208 0.000 1.045 94 A HN 0.513 nan 8.150 nan 0.000 0.489 95 P HA 0.210 nan 4.420 nan 0.000 0.272 95 P C -0.736 176.369 177.300 -0.325 0.000 1.223 95 P CA -0.030 62.916 63.100 -0.256 0.000 0.784 95 P CB 0.459 31.924 31.700 -0.392 0.000 0.923 96 E N 1.711 121.793 120.200 -0.197 0.000 2.055 96 E HA 0.280 4.647 4.350 0.028 0.000 0.274 96 E C -0.199 176.310 176.600 -0.151 0.000 0.949 96 E CA -0.421 55.865 56.400 -0.190 0.000 0.775 96 E CB 0.457 30.084 29.700 -0.120 0.000 1.097 96 E HN 0.370 nan 8.360 nan 0.000 0.404 97 I N 2.653 123.061 120.570 -0.270 0.000 2.496 97 I HA 0.160 4.347 4.170 0.028 0.000 0.285 97 I C 0.341 176.366 176.117 -0.154 0.000 1.080 97 I CA -0.073 61.118 61.300 -0.182 0.000 1.404 97 I CB 0.850 38.661 38.000 -0.315 0.000 1.403 97 I HN 0.469 nan 8.210 nan 0.000 0.539 98 A N 6.460 129.259 122.820 -0.035 0.000 2.337 98 A HA 0.703 5.040 4.320 0.028 0.000 0.329 98 A C -0.548 177.003 177.584 -0.055 0.000 1.146 98 A CA -0.458 51.543 52.037 -0.060 0.000 0.800 98 A CB 1.342 20.344 19.000 0.003 0.000 1.220 98 A HN 0.467 nan 8.150 nan 0.000 0.472 99 V N 4.425 124.278 119.914 -0.101 0.000 2.266 99 V HA 0.220 4.357 4.120 0.028 0.000 0.266 99 V C -1.952 174.148 176.094 0.010 0.000 1.036 99 V CA -0.856 61.419 62.300 -0.041 0.000 0.828 99 V CB 0.898 32.650 31.823 -0.118 0.000 1.081 99 V HN 0.776 nan 8.190 nan 0.000 0.449 100 P HA -0.119 nan 4.420 nan 0.000 0.219 100 P C 1.415 178.749 177.300 0.058 0.000 1.146 100 P CA 1.122 64.244 63.100 0.037 0.000 0.808 100 P CB 0.466 32.187 31.700 0.034 0.000 0.779 101 E N -0.713 119.545 120.200 0.095 0.000 2.204 101 E HA -0.085 4.282 4.350 0.028 0.000 0.195 101 E C 1.329 177.998 176.600 0.115 0.000 0.990 101 E CA 0.716 57.189 56.400 0.121 0.000 0.821 101 E CB -0.401 29.417 29.700 0.197 0.000 0.750 101 E HN 0.292 nan 8.360 nan 0.000 0.477 102 L N 0.961 122.243 121.223 0.098 0.000 2.628 102 L HA 0.113 4.470 4.340 0.028 0.000 0.229 102 L C 0.421 177.323 176.870 0.054 0.000 1.137 102 L CA -0.513 54.373 54.840 0.077 0.000 0.909 102 L CB -0.030 42.068 42.059 0.064 0.000 1.137 102 L HN -0.005 nan 8.230 nan 0.000 0.470 103 D N 1.237 121.663 120.400 0.043 0.000 2.487 103 D HA 0.133 4.790 4.640 0.028 0.000 0.243 103 D C 1.383 177.701 176.300 0.030 0.000 1.154 103 D CA 1.405 55.424 54.000 0.031 0.000 0.876 103 D CB 0.844 41.661 40.800 0.028 0.000 1.161 103 D HN 0.315 nan 8.370 nan 0.000 0.478 104 G N 3.946 112.760 108.800 0.024 0.000 2.184 104 G HA2 -0.363 3.614 3.960 0.028 0.000 0.264 104 G HA3 -0.363 3.614 3.960 0.028 0.000 0.264 104 G C 1.109 176.016 174.900 0.013 0.000 0.975 104 G CA 0.754 45.864 45.100 0.017 0.000 0.642 104 G HN 0.594 nan 8.290 nan 0.000 0.536 105 K N -0.669 119.742 120.400 0.018 0.000 2.352 105 K HA 0.237 4.574 4.320 0.028 0.000 0.194 105 K C 0.993 177.582 176.600 -0.018 0.000 1.038 105 K CA 0.980 57.271 56.287 0.006 0.000 1.023 105 K CB 0.641 33.153 32.500 0.020 0.000 0.840 105 K HN 0.318 nan 8.250 nan 0.000 0.519 106 T N -1.720 112.828 114.554 -0.010 0.000 2.900 106 T HA 0.463 4.830 4.350 0.028 0.000 0.295 106 T C 0.360 175.041 174.700 -0.031 0.000 1.044 106 T CA -0.568 61.506 62.100 -0.043 0.000 0.995 106 T CB 1.829 70.649 68.868 -0.080 0.000 1.072 106 T HN 0.034 nan 8.240 nan 0.000 0.473 107 A N 3.220 126.005 122.820 -0.058 0.000 2.066 107 A HA 0.205 4.542 4.320 0.028 0.000 0.218 107 A C 1.226 178.763 177.584 -0.078 0.000 1.157 107 A CA 0.962 52.961 52.037 -0.062 0.000 0.670 107 A CB -0.303 18.659 19.000 -0.064 0.000 0.804 107 A HN 0.736 nan 8.150 nan 0.000 0.453 111 R N 0.640 121.238 120.500 0.164 0.000 2.583 111 R HA 0.329 4.686 4.340 0.028 0.000 0.274 111 R C 0.944 177.281 176.300 0.063 0.000 0.998 111 R CA 1.665 57.814 56.100 0.081 0.000 1.081 111 R CB -0.275 30.061 30.300 0.060 0.000 0.940 111 R HN 1.074 nan 8.270 nan 0.000 0.413 112 G N 0.827 109.649 108.800 0.038 0.000 2.176 112 G HA2 -0.236 3.741 3.960 0.028 0.000 0.232 112 G HA3 -0.236 3.741 3.960 0.028 0.000 0.232 112 G C 0.750 175.659 174.900 0.016 0.000 0.986 112 G CA 0.062 45.177 45.100 0.024 0.000 0.643 112 G HN 1.226 nan 8.290 nan 0.000 0.522 113 G N -0.558 108.251 108.800 0.016 0.000 2.136 113 G HA2 -0.249 3.728 3.960 0.028 0.000 0.242 113 G HA3 -0.249 3.728 3.960 0.028 0.000 0.242 113 G C 0.206 175.068 174.900 -0.064 0.000 0.989 113 G CA 1.012 46.103 45.100 -0.015 0.000 0.682 113 G HN 0.974 nan 8.290 nan 0.000 0.522 114 K N 0.937 121.328 120.400 -0.016 0.000 2.379 114 K HA 0.410 4.747 4.320 0.028 0.000 0.284 114 K C 1.528 178.060 176.600 -0.113 0.000 1.044 114 K CA -0.166 56.098 56.287 -0.038 0.000 0.974 114 K CB 0.690 33.224 32.500 0.057 0.000 0.962 114 K HN 0.610 nan 8.250 nan 0.000 0.474 115 I N -0.190 120.159 120.570 -0.369 0.000 2.696 115 I HA 0.083 4.270 4.170 0.028 0.000 0.284 115 I C -0.080 175.816 176.117 -0.367 0.000 1.129 115 I CA -0.652 60.240 61.300 -0.679 0.000 1.410 115 I CB 0.851 37.950 38.000 -1.502 0.000 1.399 115 I HN 0.495 nan 8.210 nan 0.000 0.579 116 C N 7.971 127.106 119.300 -0.274 0.000 2.251 116 C HA 0.591 5.068 4.460 0.028 0.000 0.323 116 C C 0.239 175.228 174.990 -0.002 0.000 1.241 116 C CA -0.652 58.266 59.018 -0.167 0.000 1.601 116 C CB -0.793 26.710 27.740 -0.396 0.000 2.251 116 C HN 0.820 nan 8.230 nan 0.000 0.488 117 L N 4.849 126.053 121.223 -0.031 0.000 2.454 117 L HA 0.479 4.836 4.340 0.028 0.000 0.256 117 L C 1.308 178.233 176.870 0.090 0.000 1.136 117 L CA -0.280 54.568 54.840 0.014 0.000 0.804 117 L CB 1.294 43.245 42.059 -0.178 0.000 1.181 117 L HN 0.753 nan 8.230 nan 0.000 0.469 118 T N -3.702 110.930 114.554 0.131 0.000 2.813 118 T HA 0.020 4.387 4.350 0.028 0.000 0.297 118 T C 0.638 175.446 174.700 0.181 0.000 1.036 118 T CA -0.645 61.539 62.100 0.141 0.000 1.044 118 T CB 0.713 69.671 68.868 0.150 0.000 0.993 118 T HN 0.480 nan 8.240 nan 0.000 0.535 119 D N -0.583 119.911 120.400 0.157 0.000 2.263 119 D HA -0.085 4.572 4.640 0.028 0.000 0.208 119 D C 1.654 178.069 176.300 0.192 0.000 0.971 119 D CA 1.137 55.230 54.000 0.154 0.000 0.867 119 D CB -0.501 40.368 40.800 0.115 0.000 0.929 119 D HN 0.873 nan 8.370 nan 0.000 0.492 120 H N -0.632 118.513 119.070 0.126 0.000 2.456 120 H HA -0.115 4.459 4.556 0.031 0.000 0.296 120 H C 1.744 177.164 175.328 0.153 0.000 1.079 120 H CA 1.103 57.222 56.048 0.118 0.000 1.322 120 H CB -0.418 29.409 29.762 0.108 0.000 1.388 120 H HN 0.126 nan 8.280 nan 0.000 0.538 121 F N 1.013 120.971 119.950 0.014 0.000 2.146 121 F HA -0.059 4.483 4.527 0.026 0.000 0.298 121 F C 2.177 177.985 175.800 0.013 0.000 1.096 121 F CA 1.424 59.419 58.000 -0.008 0.000 1.275 121 F CB -0.102 38.929 39.000 0.051 0.000 1.008 121 F HN 0.035 nan 8.300 nan 0.000 0.480 122 K N 0.033 120.508 120.400 0.125 0.000 2.001 122 K HA -0.097 4.240 4.320 0.028 0.000 0.208 122 K C -0.496 176.086 176.600 -0.031 0.000 1.048 122 K CA 1.764 58.089 56.287 0.063 0.000 0.932 122 K CB -1.426 31.139 32.500 0.109 0.000 0.715 122 K HN 0.230 nan 8.250 nan 0.000 0.437 123 P HA -0.151 nan 4.420 nan 0.000 0.220 123 P C 1.211 178.419 177.300 -0.154 0.000 1.148 123 P CA 0.779 63.834 63.100 -0.074 0.000 0.803 123 P CB 0.105 31.778 31.700 -0.045 0.000 0.782 124 L N -0.937 120.123 121.223 -0.272 0.000 2.017 124 L HA -0.096 4.261 4.340 0.028 0.000 0.208 124 L C 2.148 178.867 176.870 -0.252 0.000 1.073 124 L CA 1.764 56.423 54.840 -0.301 0.000 0.745 124 L CB -1.515 40.294 42.059 -0.418 0.000 0.894 124 L HN 0.069 nan 8.230 nan 0.000 0.432 125 W N 0.499 121.510 121.300 -0.481 0.000 2.355 125 W HA -0.214 4.455 4.660 0.015 0.000 0.309 125 W C 2.249 178.565 176.519 -0.337 0.000 1.206 125 W CA 2.230 59.341 57.345 -0.391 0.000 1.284 125 W CB -0.435 28.773 29.460 -0.420 0.000 1.145 125 W HN 0.366 nan 8.180 nan 0.000 0.502 126 A N 1.036 123.863 122.820 0.013 0.000 1.908 126 A HA -0.255 4.082 4.320 0.028 0.000 0.218 126 A C 2.120 179.587 177.584 -0.195 0.000 1.181 126 A CA 2.035 54.047 52.037 -0.043 0.000 0.627 126 A CB -1.091 17.904 19.000 -0.008 0.000 0.818 126 A HN 0.394 nan 8.150 nan 0.000 0.445 127 R N -0.653 119.706 120.500 -0.235 0.000 2.189 127 R HA -0.065 4.292 4.340 0.028 0.000 0.223 127 R C 0.919 176.986 176.300 -0.388 0.000 1.092 127 R CA 1.499 57.446 56.100 -0.256 0.000 0.989 127 R CB -0.186 29.988 30.300 -0.211 0.000 0.876 127 R HN 0.649 nan 8.270 nan 0.000 0.457 128 N N -1.047 117.282 118.700 -0.618 0.000 2.254 128 N HA 0.067 4.824 4.740 0.028 0.000 0.190 128 N C -0.659 174.362 175.510 -0.816 0.000 1.107 128 N CA -0.193 52.317 53.050 -0.900 0.000 0.869 128 N CB 0.949 38.361 38.487 -1.793 0.000 0.983 128 N HN -0.137 nan 8.380 nan 0.000 0.487 129 V N 3.007 122.531 119.914 -0.651 0.000 2.644 129 V HA 0.002 4.139 4.120 0.028 0.000 0.305 129 V C -1.315 174.565 176.094 -0.358 0.000 1.053 129 V CA -0.142 61.854 62.300 -0.507 0.000 1.186 129 V CB 0.649 32.292 31.823 -0.301 0.000 0.895 129 V HN 0.263 nan 8.190 nan 0.000 0.490 130 P HA 0.231 nan 4.420 nan 0.000 0.266 130 P C 0.667 177.760 177.300 -0.344 0.000 1.561 130 P CA -0.181 62.729 63.100 -0.317 0.000 1.089 130 P CB 0.358 31.949 31.700 -0.181 0.000 1.534 131 K N -0.601 119.537 120.400 -0.436 0.000 2.155 131 K HA 0.044 4.381 4.320 0.028 0.000 0.203 131 K C 0.546 176.946 176.600 -0.334 0.000 1.052 131 K CA 0.712 56.788 56.287 -0.352 0.000 0.948 131 K CB -0.120 32.147 32.500 -0.390 0.000 0.728 131 K HN 0.129 nan 8.250 nan 0.000 0.448 132 F N 0.652 120.092 119.950 -0.850 0.000 2.384 132 F HA 0.343 4.886 4.527 0.026 0.000 0.338 132 F C 1.129 176.556 175.800 -0.622 0.000 1.103 132 F CA -1.174 56.166 58.000 -1.099 0.000 1.157 132 F CB 0.977 39.143 39.000 -1.390 0.000 1.167 132 F HN -0.009 nan 8.300 nan 0.000 0.529 133 G N 2.076 110.979 108.800 0.171 0.000 3.243 133 G HA2 0.431 4.408 3.960 0.028 0.000 0.248 133 G HA3 0.431 4.408 3.960 0.028 0.000 0.248 133 G C 0.622 175.800 174.900 0.463 0.000 1.267 133 G CA -0.730 44.606 45.100 0.393 0.000 0.906 133 G HN 0.501 nan 8.290 nan 0.000 0.592 134 L N 0.420 121.784 121.223 0.234 0.000 2.083 134 L HA -0.069 4.288 4.340 0.028 0.000 0.209 134 L C 3.292 180.117 176.870 -0.076 0.000 1.083 134 L CA 1.534 56.365 54.840 -0.014 0.000 0.752 134 L CB -0.526 41.346 42.059 -0.311 0.000 0.899 134 L HN 0.565 nan 8.230 nan 0.000 0.433 135 A N -0.105 122.662 122.820 -0.089 0.000 1.908 135 A HA -0.247 4.090 4.320 0.028 0.000 0.218 135 A C 1.941 179.232 177.584 -0.489 0.000 1.181 135 A CA 1.858 53.729 52.037 -0.277 0.000 0.627 135 A CB -0.805 17.995 19.000 -0.334 0.000 0.818 135 A HN 0.468 nan 8.150 nan 0.000 0.445 136 H N -1.287 117.632 119.070 -0.252 0.000 2.389 136 H HA 0.129 4.702 4.556 0.029 0.000 0.299 136 H C 1.062 176.369 175.328 -0.036 0.000 1.081 136 H CA 0.753 56.602 56.048 -0.332 0.000 1.345 136 H CB -0.301 29.068 29.762 -0.655 0.000 1.393 136 H HN 0.457 nan 8.280 nan 0.000 0.520 140 L N 0.014 121.311 121.223 0.124 0.000 2.556 140 L HA 0.340 4.697 4.340 0.028 0.000 0.226 140 L C 2.092 179.129 176.870 0.278 0.000 1.089 140 L CA 0.909 55.889 54.840 0.232 0.000 0.864 140 L CB 0.356 42.586 42.059 0.286 0.000 1.067 140 L HN 0.516 nan 8.230 nan 0.000 0.477 141 G N -0.266 108.588 108.800 0.092 0.000 2.710 141 G HA2 -0.034 3.943 3.960 0.028 0.000 0.215 141 G HA3 -0.034 3.943 3.960 0.028 0.000 0.215 141 G C 1.119 175.941 174.900 -0.130 0.000 1.345 141 G CA -0.042 44.887 45.100 -0.286 0.000 0.812 141 G HN 0.015 nan 8.290 nan 0.000 0.606 142 L N 1.991 123.169 121.223 -0.076 0.000 2.017 142 L HA 0.170 4.527 4.340 0.028 0.000 0.208 142 L C 2.744 179.696 176.870 0.135 0.000 1.073 142 L CA 2.609 57.478 54.840 0.049 0.000 0.745 142 L CB -1.012 41.129 42.059 0.137 0.000 0.894 142 L HN 0.237 nan 8.230 nan 0.000 0.432 143 G N -0.147 108.692 108.800 0.065 0.000 2.553 143 G HA2 -0.255 3.722 3.960 0.028 0.000 0.218 143 G HA3 -0.255 3.722 3.960 0.028 0.000 0.218 143 G C -0.626 174.212 174.900 -0.104 0.000 1.195 143 G CA 1.049 45.981 45.100 -0.279 0.000 0.779 143 G HN 0.418 nan 8.290 nan 0.000 0.577 144 P HA -0.068 nan 4.420 nan 0.000 0.221 144 P C 1.190 178.503 177.300 0.023 0.000 1.150 144 P CA 0.788 63.898 63.100 0.016 0.000 0.800 144 P CB -0.070 31.666 31.700 0.060 0.000 0.787 145 W N 0.545 121.766 121.300 -0.131 0.000 2.379 145 W HA -0.109 4.570 4.660 0.032 0.000 0.307 145 W C 1.924 178.312 176.519 -0.218 0.000 1.200 145 W CA 1.247 58.493 57.345 -0.164 0.000 1.297 145 W CB -0.830 28.524 29.460 -0.178 0.000 1.140 145 W HN -0.235 nan 8.180 nan 0.000 0.507 146 L N 0.574 121.831 121.223 0.056 0.000 2.083 146 L HA -0.192 4.165 4.340 0.028 0.000 0.209 146 L C 2.625 179.159 176.870 -0.559 0.000 1.083 146 L CA 1.401 56.084 54.840 -0.262 0.000 0.752 146 L CB -1.322 40.695 42.059 -0.070 0.000 0.899 146 L HN 0.091 nan 8.230 nan 0.000 0.433 147 A N -0.968 121.710 122.820 -0.237 0.000 2.172 147 A HA -0.038 4.299 4.320 0.028 0.000 0.216 147 A C 2.149 179.618 177.584 -0.191 0.000 1.154 147 A CA 1.258 53.245 52.037 -0.083 0.000 0.701 147 A CB -0.318 18.713 19.000 0.052 0.000 0.789 147 A HN 0.248 nan 8.150 nan 0.000 0.465 148 V N -1.045 118.671 119.914 -0.331 0.000 2.627 148 V HA -0.006 4.131 4.120 0.028 0.000 0.239 148 V C 2.271 178.059 176.094 -0.510 0.000 1.077 148 V CA 1.122 63.210 62.300 -0.354 0.000 1.103 148 V CB -0.351 31.279 31.823 -0.321 0.000 0.802 148 V HN 0.391 nan 8.190 nan 0.000 0.482 149 E N 0.440 120.167 120.200 -0.788 0.000 2.072 149 E HA -0.074 4.293 4.350 0.028 0.000 0.190 149 E C 2.270 178.441 176.600 -0.714 0.000 0.982 149 E CA 1.023 56.886 56.400 -0.896 0.000 0.803 149 E CB -0.180 28.541 29.700 -1.630 0.000 0.755 149 E HN 0.365 nan 8.360 nan 0.000 0.453 150 I N 1.244 121.342 120.570 -0.787 0.000 2.179 150 I HA -0.156 4.031 4.170 0.028 0.000 0.242 150 I C -0.619 175.137 176.117 -0.602 0.000 1.088 150 I CA 0.950 61.826 61.300 -0.708 0.000 1.357 150 I CB -2.550 34.907 38.000 -0.906 0.000 1.051 150 I HN 0.001 nan 8.210 nan 0.000 0.409 151 P HA -0.165 nan 4.420 nan 0.000 0.215 151 P C 1.366 178.431 177.300 -0.391 0.000 1.153 151 P CA 1.619 64.367 63.100 -0.587 0.000 0.853 151 P CB 0.046 31.558 31.700 -0.314 0.000 0.788 152 D N -0.742 119.461 120.400 -0.329 0.000 2.104 152 D HA -0.145 4.512 4.640 0.028 0.000 0.194 152 D C 1.840 178.011 176.300 -0.216 0.000 0.994 152 D CA 1.153 55.008 54.000 -0.243 0.000 0.830 152 D CB -0.702 39.943 40.800 -0.257 0.000 0.959 152 D HN 0.023 nan 8.370 nan 0.000 0.452 153 L N -0.016 121.052 121.223 -0.258 0.000 2.141 153 L HA -0.069 4.288 4.340 0.028 0.000 0.209 153 L C 2.513 179.299 176.870 -0.140 0.000 1.094 153 L CA 0.444 55.174 54.840 -0.183 0.000 0.763 153 L CB -0.283 41.662 42.059 -0.189 0.000 0.908 153 L HN 0.175 nan 8.230 nan 0.000 0.437 154 I N -0.632 119.816 120.570 -0.204 0.000 2.202 154 I HA -0.287 3.900 4.170 0.028 0.000 0.242 154 I C 2.782 178.867 176.117 -0.054 0.000 1.091 154 I CA 1.113 62.332 61.300 -0.135 0.000 1.368 154 I CB -0.369 37.481 38.000 -0.250 0.000 1.058 154 I HN 0.359 nan 8.210 nan 0.000 0.410 155 Q N 1.759 121.509 119.800 -0.082 0.000 2.135 155 Q HA -0.242 4.115 4.340 0.028 0.000 0.204 155 Q C 1.843 177.830 176.000 -0.021 0.000 0.981 155 Q CA 1.766 57.553 55.803 -0.027 0.000 0.856 155 Q CB -0.029 28.686 28.738 -0.039 0.000 0.902 155 Q HN 0.485 nan 8.270 nan 0.000 0.425 156 K N -1.235 119.139 120.400 -0.043 0.000 2.487 156 K HA 0.071 4.408 4.320 0.028 0.000 0.192 156 K C 0.949 177.543 176.600 -0.010 0.000 1.027 156 K CA 0.487 56.756 56.287 -0.030 0.000 1.054 156 K CB 0.149 32.620 32.500 -0.048 0.000 0.824 156 K HN 0.423 nan 8.250 nan 0.000 0.510 157 G N 0.855 109.657 108.800 0.002 0.000 2.155 157 G HA2 -0.258 3.719 3.960 0.028 0.000 0.257 157 G HA3 -0.258 3.719 3.960 0.028 0.000 0.257 157 G C 0.819 175.737 174.900 0.030 0.000 0.983 157 G CA 0.410 45.527 45.100 0.028 0.000 0.676 157 G HN 0.157 nan 8.290 nan 0.000 0.528 158 V N -0.053 119.867 119.914 0.010 0.000 2.453 158 V HA 0.173 4.310 4.120 0.028 0.000 0.247 158 V C 1.647 177.772 176.094 0.051 0.000 1.048 158 V CA 1.709 64.019 62.300 0.018 0.000 1.049 158 V CB -0.095 31.721 31.823 -0.011 0.000 0.672 158 V HN 0.495 nan 8.190 nan 0.000 0.457 159 I N 0.601 121.204 120.570 0.055 0.000 2.354 159 I HA 0.356 4.543 4.170 0.028 0.000 0.292 159 I C -0.349 175.874 176.117 0.177 0.000 0.989 159 I CA -0.077 61.298 61.300 0.126 0.000 1.188 159 I CB 1.382 39.444 38.000 0.103 0.000 1.342 159 I HN 0.255 nan 8.210 nan 0.000 0.457 160 Q N 4.425 124.362 119.800 0.227 0.000 2.365 160 Q HA 0.372 4.729 4.340 0.028 0.000 0.269 160 Q C -0.692 175.509 176.000 0.335 0.000 1.061 160 Q CA -0.823 55.137 55.803 0.261 0.000 0.816 160 Q CB 2.719 31.551 28.738 0.156 0.000 1.325 160 Q HN 0.526 nan 8.270 nan 0.000 0.446 161 H N 2.675 121.900 119.070 0.259 0.000 2.646 161 H HA 0.169 4.742 4.556 0.028 0.000 0.325 161 H C -0.694 174.635 175.328 0.003 0.000 1.075 161 H CA 0.131 56.202 56.048 0.039 0.000 1.421 161 H CB 0.797 30.479 29.762 -0.133 0.000 1.461 161 H HN 0.378 nan 8.280 nan 0.000 0.525 162 K N 3.609 123.765 120.400 -0.407 0.000 2.276 162 K HA 0.001 4.338 4.320 0.028 0.000 0.283 162 K C 0.385 176.876 176.600 -0.182 0.000 1.044 162 K CA -0.377 55.780 56.287 -0.216 0.000 0.944 162 K CB 1.244 33.633 32.500 -0.186 0.000 1.012 162 K HN 0.611 nan 8.250 nan 0.000 0.472 163 E N 0.000 120.184 120.200 -0.027 0.000 2.725 163 E HA 0.000 4.367 4.350 0.028 0.000 0.291 163 E CA 0.000 56.421 56.400 0.035 0.000 0.976 163 E CB 0.000 29.723 29.700 0.038 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440