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 2vdh_1_O DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.109 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.654 32.600 0.090 0.000 1.302 3 V N 1.553 121.527 119.914 0.100 0.000 2.384 3 V HA 0.352 4.472 4.120 -0.001 0.000 0.287 3 V C -0.714 175.477 176.094 0.162 0.000 1.020 3 V CA -0.389 61.984 62.300 0.122 0.000 0.850 3 V CB 1.881 33.746 31.823 0.069 0.000 0.987 3 V HN 0.833 nan 8.190 nan 0.000 0.436 4 W N 4.317 125.630 121.300 0.021 0.000 2.368 4 W HA 0.160 4.819 4.660 -0.000 0.000 0.316 4 W C 0.502 177.032 176.519 0.018 0.000 1.375 4 W CA 0.083 57.445 57.345 0.028 0.000 1.261 4 W CB 1.242 30.728 29.460 0.044 0.000 1.298 4 W HN 0.596 nan 8.180 nan 0.000 0.539 5 T N 8.091 122.461 114.554 -0.307 0.000 2.834 5 T HA 0.103 4.452 4.350 -0.001 0.000 0.298 5 T C -0.972 173.664 174.700 -0.106 0.000 0.966 5 T CA -1.215 60.773 62.100 -0.186 0.000 1.141 5 T CB 1.206 69.936 68.868 -0.230 0.000 0.905 5 T HN 0.380 nan 8.240 nan 0.000 0.535 6 P HA 0.151 nan 4.420 nan 0.000 0.251 6 P C -0.149 177.143 177.300 -0.013 0.000 1.223 6 P CA 0.042 63.158 63.100 0.026 0.000 0.796 6 P CB 0.251 31.977 31.700 0.042 0.000 1.068 7 V N 1.277 121.164 119.914 -0.046 0.000 2.427 7 V HA 0.202 4.322 4.120 -0.001 0.000 0.286 7 V C 0.529 176.585 176.094 -0.064 0.000 1.034 7 V CA -0.617 61.654 62.300 -0.047 0.000 0.893 7 V CB -0.115 31.679 31.823 -0.047 0.000 0.982 7 V HN 0.145 nan 8.190 nan 0.000 0.452 8 N N 3.546 122.219 118.700 -0.046 0.000 2.707 8 N HA -0.246 4.494 4.740 -0.001 0.000 0.253 8 N C 0.357 175.841 175.510 -0.043 0.000 0.998 8 N CA 0.864 53.891 53.050 -0.038 0.000 0.751 8 N CB -0.783 37.672 38.487 -0.053 0.000 0.920 8 N HN 0.855 nan 8.380 nan 0.000 0.539 9 N N 0.208 118.888 118.700 -0.034 0.000 2.553 9 N HA 0.040 4.779 4.740 -0.001 0.000 0.298 9 N C -0.805 174.728 175.510 0.038 0.000 1.596 9 N CA -0.397 52.633 53.050 -0.034 0.000 0.910 9 N CB 0.353 38.764 38.487 -0.127 0.000 1.336 9 N HN 0.135 nan 8.380 nan 0.000 0.497 10 K N 0.906 121.349 120.400 0.072 0.000 2.295 10 K HA 0.190 4.510 4.320 -0.001 0.000 0.270 10 K C 0.207 176.922 176.600 0.191 0.000 1.011 10 K CA 0.151 56.469 56.287 0.052 0.000 0.953 10 K CB 1.052 33.482 32.500 -0.117 0.000 0.956 10 K HN 0.207 nan 8.250 nan 0.000 0.477 11 M N 1.330 121.025 119.600 0.158 0.000 2.821 11 M HA 0.364 4.843 4.480 -0.001 0.000 0.304 11 M C -0.201 176.231 176.300 0.221 0.000 1.233 11 M CA -0.537 54.885 55.300 0.202 0.000 0.851 11 M CB 0.673 33.358 32.600 0.142 0.000 1.723 11 M HN 0.483 nan 8.290 nan 0.000 0.493 12 F N 0.731 120.776 119.950 0.157 0.000 2.749 12 F HA 0.224 4.751 4.527 -0.000 0.000 0.380 12 F C 0.385 176.219 175.800 0.057 0.000 1.365 12 F CA 0.030 58.093 58.000 0.105 0.000 1.186 12 F CB 0.437 39.492 39.000 0.091 0.000 1.080 12 F HN 0.544 nan 8.300 nan 0.000 0.513 13 E N -1.045 119.233 120.200 0.130 0.000 3.295 13 E HA -0.246 4.104 4.350 -0.001 0.000 0.276 13 E C 0.025 176.677 176.600 0.087 0.000 1.444 13 E CA 1.170 57.608 56.400 0.063 0.000 1.960 13 E CB -1.130 28.543 29.700 -0.045 0.000 1.995 13 E HN 0.171 nan 8.360 nan 0.000 0.507 14 T N 1.145 115.668 114.554 -0.052 0.000 2.822 14 T HA 0.220 4.569 4.350 -0.001 0.000 0.288 14 T C 0.947 175.560 174.700 -0.144 0.000 0.991 14 T CA 1.265 63.213 62.100 -0.253 0.000 1.176 14 T CB -0.600 67.952 68.868 -0.526 0.000 0.951 14 T HN 0.449 nan 8.240 nan 0.000 0.526 15 F N 0.046 120.067 119.950 0.119 0.000 2.544 15 F HA -0.314 4.212 4.527 -0.001 0.000 0.389 15 F C 2.021 177.903 175.800 0.138 0.000 0.588 15 F CA 0.393 58.441 58.000 0.081 0.000 1.461 15 F CB -2.155 36.821 39.000 -0.040 0.000 1.995 15 F HN 0.671 nan 8.300 nan 0.000 0.282 16 S N -0.827 115.087 115.700 0.356 0.000 2.481 16 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 16 S C 0.992 175.711 174.600 0.197 0.000 0.996 16 S CA 1.107 59.471 58.200 0.274 0.000 0.942 16 S CB -0.404 62.958 63.200 0.270 0.000 0.768 16 S HN 0.519 nan 8.310 nan 0.000 0.520 17 Y N 1.498 121.919 120.300 0.203 0.000 2.490 17 Y HA 0.484 5.033 4.550 -0.001 0.000 0.281 17 Y C 0.883 176.885 175.900 0.169 0.000 1.174 17 Y CA -0.479 57.743 58.100 0.203 0.000 1.295 17 Y CB -0.142 38.417 38.460 0.166 0.000 1.062 17 Y HN 0.221 nan 8.280 nan 0.000 0.522 18 L N 0.372 121.748 121.223 0.255 0.000 2.400 18 L HA 0.407 4.746 4.340 -0.001 0.000 0.264 18 L C -1.997 174.932 176.870 0.097 0.000 1.061 18 L CA -2.301 52.627 54.840 0.148 0.000 0.799 18 L CB 0.490 42.601 42.059 0.087 0.000 1.240 18 L HN -0.142 nan 8.230 nan 0.000 0.461 19 P HA 0.136 nan 4.420 nan 0.000 0.267 19 P C -2.477 174.834 177.300 0.019 0.000 1.200 19 P CA -0.791 62.331 63.100 0.036 0.000 0.772 19 P CB -0.405 31.302 31.700 0.012 0.000 0.855 20 P HA 0.032 nan 4.420 nan 0.000 0.265 20 P C -0.270 177.020 177.300 -0.017 0.000 1.187 20 P CA 0.281 63.393 63.100 0.020 0.000 0.766 20 P CB 0.278 31.995 31.700 0.029 0.000 0.820 21 L N 2.161 123.365 121.223 -0.033 0.000 2.455 21 L HA 0.133 4.472 4.340 -0.001 0.000 0.272 21 L C 1.434 178.279 176.870 -0.042 0.000 1.174 21 L CA -0.122 54.669 54.840 -0.081 0.000 0.869 21 L CB 0.093 42.072 42.059 -0.133 0.000 1.130 21 L HN 0.499 nan 8.230 nan 0.000 0.474 22 T N -1.994 112.528 114.554 -0.054 0.000 2.816 22 T HA 0.074 4.423 4.350 -0.001 0.000 0.282 22 T C 0.858 175.546 174.700 -0.021 0.000 0.993 22 T CA -0.825 61.256 62.100 -0.031 0.000 0.994 22 T CB 1.146 69.994 68.868 -0.034 0.000 1.025 22 T HN 0.516 nan 8.240 nan 0.000 0.529 23 D N -0.015 120.381 120.400 -0.008 0.000 2.144 23 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 23 D C 1.773 178.074 176.300 0.002 0.000 0.984 23 D CA 1.293 55.295 54.000 0.005 0.000 0.834 23 D CB -0.063 40.739 40.800 0.004 0.000 0.955 23 D HN 0.849 nan 8.370 nan 0.000 0.465 24 E N 0.516 120.710 120.200 -0.011 0.000 2.150 24 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 24 E C 1.957 178.539 176.600 -0.030 0.000 0.985 24 E CA 0.736 57.127 56.400 -0.015 0.000 0.814 24 E CB 0.190 29.878 29.700 -0.021 0.000 0.752 24 E HN 0.299 nan 8.360 nan 0.000 0.466 25 Q N -0.005 119.761 119.800 -0.056 0.000 2.083 25 Q HA -0.093 4.247 4.340 -0.001 0.000 0.198 25 Q C 2.271 178.209 176.000 -0.102 0.000 0.969 25 Q CA 1.074 56.812 55.803 -0.108 0.000 0.838 25 Q CB 0.057 28.699 28.738 -0.159 0.000 0.900 25 Q HN 0.356 nan 8.270 nan 0.000 0.436 26 I N 0.716 121.263 120.570 -0.037 0.000 2.163 26 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 26 I C 2.444 178.627 176.117 0.111 0.000 1.085 26 I CA 1.071 62.416 61.300 0.075 0.000 1.347 26 I CB -0.455 37.633 38.000 0.147 0.000 1.044 26 I HN 0.163 nan 8.210 nan 0.000 0.408 27 A N 0.754 123.614 122.820 0.066 0.000 1.917 27 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 27 A C 2.513 180.138 177.584 0.068 0.000 1.182 27 A CA 2.233 54.309 52.037 0.065 0.000 0.633 27 A CB -0.943 18.079 19.000 0.037 0.000 0.819 27 A HN 0.478 nan 8.150 nan 0.000 0.448 28 A N -1.502 121.339 122.820 0.036 0.000 1.930 28 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 28 A C 2.107 179.745 177.584 0.090 0.000 1.175 28 A CA 1.569 53.627 52.037 0.034 0.000 0.627 28 A CB -0.387 18.598 19.000 -0.026 0.000 0.815 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 Q N -0.242 119.617 119.800 0.098 0.000 2.119 29 Q HA -0.077 4.262 4.340 -0.001 0.000 0.201 29 Q C 2.319 178.517 176.000 0.331 0.000 0.972 29 Q CA 1.474 57.412 55.803 0.226 0.000 0.847 29 Q CB -0.758 28.113 28.738 0.221 0.000 0.903 29 Q HN 0.490 nan 8.270 nan 0.000 0.433 30 V N 1.897 121.963 119.914 0.255 0.000 2.343 30 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 30 V C 1.680 177.871 176.094 0.162 0.000 1.051 30 V CA 1.971 64.392 62.300 0.200 0.000 1.036 30 V CB -0.575 31.335 31.823 0.144 0.000 0.654 30 V HN 0.229 nan 8.190 nan 0.000 0.451 31 D N -1.027 119.457 120.400 0.140 0.000 2.182 31 D HA -0.211 4.428 4.640 -0.001 0.000 0.201 31 D C 1.897 178.275 176.300 0.131 0.000 0.986 31 D CA 1.426 55.490 54.000 0.107 0.000 0.847 31 D CB -0.283 40.570 40.800 0.088 0.000 0.942 31 D HN 0.587 nan 8.370 nan 0.000 0.467 32 Y N 1.150 121.488 120.300 0.063 0.000 2.200 32 Y HA -0.098 4.452 4.550 -0.001 0.000 0.290 32 Y C 2.148 178.080 175.900 0.052 0.000 1.137 32 Y CA 0.977 59.115 58.100 0.063 0.000 1.163 32 Y CB -0.347 38.196 38.460 0.139 0.000 0.988 32 Y HN -0.088 nan 8.280 nan 0.000 0.518 33 I N -1.222 119.437 120.570 0.149 0.000 2.163 33 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 33 I C 2.199 178.281 176.117 -0.058 0.000 1.085 33 I CA 1.427 62.814 61.300 0.144 0.000 1.347 33 I CB -0.568 37.572 38.000 0.234 0.000 1.044 33 I HN 0.055 nan 8.210 nan 0.000 0.408 34 V N 0.829 120.725 119.914 -0.030 0.000 2.379 34 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 34 V C 2.655 178.661 176.094 -0.146 0.000 1.044 34 V CA 1.738 64.005 62.300 -0.054 0.000 1.036 34 V CB -0.831 30.992 31.823 -0.001 0.000 0.664 34 V HN 0.476 nan 8.190 nan 0.000 0.453 35 A N 0.099 122.815 122.820 -0.174 0.000 2.019 35 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 35 A C 1.936 179.298 177.584 -0.370 0.000 1.164 35 A CA 1.805 53.716 52.037 -0.209 0.000 0.644 35 A CB -0.471 18.443 19.000 -0.144 0.000 0.805 35 A HN 0.614 nan 8.150 nan 0.000 0.449 36 N N -1.277 117.030 118.700 -0.654 0.000 2.299 36 N HA 0.126 4.865 4.740 -0.001 0.000 0.187 36 N C 1.016 175.992 175.510 -0.889 0.000 1.099 36 N CA 0.882 53.314 53.050 -1.029 0.000 0.867 36 N CB 0.513 37.727 38.487 -2.121 0.000 0.974 36 N HN 0.596 nan 8.380 nan 0.000 0.477 37 G N 0.648 109.149 108.800 -0.498 0.000 2.147 37 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.244 37 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.244 37 G C -0.277 174.595 174.900 -0.047 0.000 1.005 37 G CA -0.251 44.718 45.100 -0.218 0.000 0.713 37 G HN 0.175 nan 8.290 nan 0.000 0.515 38 W N -0.426 120.868 121.300 -0.009 0.000 2.253 38 W HA 0.690 5.350 4.660 -0.001 0.000 0.348 38 W C 0.715 177.259 176.519 0.042 0.000 1.229 38 W CA -1.604 55.753 57.345 0.019 0.000 1.335 38 W CB 0.254 29.703 29.460 -0.018 0.000 1.165 38 W HN 0.048 nan 8.180 nan 0.000 0.631 39 I N 4.199 124.968 120.570 0.330 0.000 2.297 39 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 39 I C -1.947 174.241 176.117 0.118 0.000 1.033 39 I CA -1.859 59.567 61.300 0.209 0.000 1.253 39 I CB 0.565 38.720 38.000 0.258 0.000 1.396 39 I HN -0.178 nan 8.210 nan 0.000 0.476 40 P HA 0.162 nan 4.420 nan 0.000 0.275 40 P C -0.786 176.508 177.300 -0.011 0.000 1.228 40 P CA -0.413 62.692 63.100 0.008 0.000 0.786 40 P CB 0.998 32.719 31.700 0.035 0.000 0.927 41 C N 3.316 122.594 119.300 -0.037 0.000 3.171 41 C HA 0.570 5.030 4.460 -0.001 0.000 0.336 41 C C -1.542 173.471 174.990 0.039 0.000 1.198 41 C CA -0.534 58.509 59.018 0.042 0.000 1.319 41 C CB 0.177 28.009 27.740 0.152 0.000 1.682 41 C HN 0.447 nan 8.230 nan 0.000 0.497 42 L N 3.993 125.311 121.223 0.158 0.000 2.325 42 L HA 0.680 5.020 4.340 -0.001 0.000 0.278 42 L C -0.088 176.954 176.870 0.287 0.000 1.023 42 L CA -0.078 54.864 54.840 0.171 0.000 0.811 42 L CB 1.578 43.731 42.059 0.157 0.000 1.249 42 L HN 0.658 nan 8.230 nan 0.000 0.431 43 E N 2.410 122.770 120.200 0.266 0.000 2.288 43 E HA 0.629 4.978 4.350 -0.001 0.000 0.268 43 E C -1.496 175.417 176.600 0.522 0.000 0.885 43 E CA -0.661 55.948 56.400 0.349 0.000 0.767 43 E CB 2.742 32.608 29.700 0.277 0.000 1.220 43 E HN 0.377 nan 8.360 nan 0.000 0.427 44 F N -0.497 119.602 119.950 0.249 0.000 2.613 44 F HA 0.918 5.445 4.527 -0.001 0.000 0.314 44 F C -1.298 174.284 175.800 -0.362 0.000 1.075 44 F CA -1.125 56.865 58.000 -0.016 0.000 0.945 44 F CB 1.569 40.464 39.000 -0.176 0.000 1.310 44 F HN 0.468 nan 8.300 nan 0.000 0.467 45 A N 1.533 123.991 122.820 -0.604 0.000 2.513 45 A HA 0.540 4.859 4.320 -0.001 0.000 0.296 45 A C -0.962 176.403 177.584 -0.365 0.000 1.052 45 A CA -0.829 50.747 52.037 -0.769 0.000 0.714 45 A CB 1.016 19.045 19.000 -1.618 0.000 1.279 45 A HN 1.007 nan 8.150 nan 0.000 0.397 46 E N 1.769 121.862 120.200 -0.179 0.000 2.438 46 E HA 0.385 4.734 4.350 -0.001 0.000 0.261 46 E C 1.214 177.819 176.600 0.008 0.000 1.103 46 E CA -0.022 56.357 56.400 -0.036 0.000 0.959 46 E CB 0.656 30.358 29.700 0.004 0.000 0.958 46 E HN 0.936 nan 8.360 nan 0.000 0.447 47 A N 2.677 125.570 122.820 0.122 0.000 1.903 47 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 47 A C 1.612 179.283 177.584 0.145 0.000 1.191 47 A CA 2.132 54.320 52.037 0.252 0.000 0.638 47 A CB -0.792 18.349 19.000 0.235 0.000 0.823 47 A HN 0.764 nan 8.150 nan 0.000 0.451 48 D N -0.570 119.884 120.400 0.089 0.000 2.309 48 D HA -0.048 4.592 4.640 -0.001 0.000 0.212 48 D C 1.123 177.446 176.300 0.039 0.000 0.968 48 D CA 0.879 54.923 54.000 0.074 0.000 0.882 48 D CB 0.026 40.861 40.800 0.059 0.000 0.918 48 D HN 0.373 nan 8.370 nan 0.000 0.503 49 K N -0.330 120.053 120.400 -0.029 0.000 2.414 49 K HA 0.351 4.671 4.320 -0.001 0.000 0.204 49 K C 1.062 177.570 176.600 -0.155 0.000 1.026 49 K CA -0.087 56.156 56.287 -0.074 0.000 1.108 49 K CB 1.423 33.851 32.500 -0.121 0.000 0.855 49 K HN -0.030 nan 8.250 nan 0.000 0.517 50 A N 0.061 122.768 122.820 -0.188 0.000 1.943 50 A HA 0.110 4.429 4.320 -0.001 0.000 0.213 50 A C 0.365 177.819 177.584 -0.216 0.000 1.181 50 A CA 0.663 52.500 52.037 -0.334 0.000 0.653 50 A CB -0.008 18.533 19.000 -0.766 0.000 0.833 50 A HN 0.166 nan 8.150 nan 0.000 0.451 51 Y N -1.315 118.975 120.300 -0.018 0.000 2.420 51 Y HA 0.458 5.007 4.550 -0.001 0.000 0.334 51 Y C 0.504 176.383 175.900 -0.035 0.000 1.094 51 Y CA -0.991 57.057 58.100 -0.085 0.000 1.126 51 Y CB 1.319 39.706 38.460 -0.122 0.000 1.217 51 Y HN -0.113 nan 8.280 nan 0.000 0.462 52 V N 3.618 123.585 119.914 0.088 0.000 2.644 52 V HA 0.012 4.131 4.120 -0.001 0.000 0.305 52 V C 0.206 176.347 176.094 0.078 0.000 1.053 52 V CA 0.841 63.158 62.300 0.028 0.000 1.186 52 V CB -0.066 31.678 31.823 -0.132 0.000 0.895 52 V HN 0.927 nan 8.190 nan 0.000 0.490 53 S N 4.238 120.006 115.700 0.113 0.000 2.806 53 S HA 0.563 5.033 4.470 -0.001 0.000 0.306 53 S C -0.065 174.633 174.600 0.163 0.000 1.167 53 S CA -0.853 57.420 58.200 0.121 0.000 0.847 53 S CB 1.945 65.202 63.200 0.095 0.000 1.216 53 S HN 0.575 nan 8.310 nan 0.000 0.532 54 N N 0.451 119.224 118.700 0.122 0.000 2.160 54 N HA 0.090 4.829 4.740 -0.001 0.000 0.226 54 N C 1.137 176.660 175.510 0.023 0.000 1.256 54 N CA 0.232 53.343 53.050 0.103 0.000 0.890 54 N CB 0.346 38.877 38.487 0.073 0.000 1.116 54 N HN 0.803 nan 8.380 nan 0.000 0.517 55 E N 0.772 120.990 120.200 0.030 0.000 2.160 55 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 55 E C 0.921 177.459 176.600 -0.104 0.000 0.991 55 E CA 1.122 57.509 56.400 -0.022 0.000 0.810 55 E CB -0.314 29.390 29.700 0.007 0.000 0.742 55 E HN -0.032 nan 8.360 nan 0.000 0.466 56 S N 1.180 116.808 115.700 -0.121 0.000 2.453 56 S HA 0.095 4.564 4.470 -0.001 0.000 0.231 56 S C 2.003 176.107 174.600 -0.826 0.000 1.005 56 S CA 0.721 58.737 58.200 -0.307 0.000 0.949 56 S CB -0.141 62.969 63.200 -0.151 0.000 0.774 56 S HN 0.538 nan 8.310 nan 0.000 0.510 57 A N 1.349 123.650 122.820 -0.866 0.000 2.125 57 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 57 A C 1.864 179.099 177.584 -0.581 0.000 1.156 57 A CA 0.589 51.939 52.037 -1.144 0.000 0.671 57 A CB -0.682 18.025 19.000 -0.488 0.000 0.794 57 A HN 0.536 nan 8.150 nan 0.000 0.459 58 I N -0.804 119.552 120.570 -0.357 0.000 2.530 58 I HA -0.257 3.913 4.170 -0.001 0.000 0.257 58 I C 2.169 178.202 176.117 -0.140 0.000 1.179 58 I CA 1.208 62.398 61.300 -0.183 0.000 1.440 58 I CB -0.055 37.874 38.000 -0.117 0.000 1.087 58 I HN 0.337 nan 8.210 nan 0.000 0.440 59 R N -0.540 119.841 120.500 -0.198 0.000 2.297 59 R HA 0.145 4.485 4.340 -0.001 0.000 0.197 59 R C 0.287 176.691 176.300 0.173 0.000 0.943 59 R CA -0.040 56.047 56.100 -0.021 0.000 1.038 59 R CB 0.078 30.380 30.300 0.003 0.000 0.957 59 R HN 0.232 nan 8.270 nan 0.000 0.484 60 F N -0.204 119.685 119.950 -0.102 0.000 2.371 60 F HA 0.275 4.802 4.527 -0.001 0.000 0.329 60 F C 1.710 177.465 175.800 -0.075 0.000 1.107 60 F CA -1.214 56.719 58.000 -0.112 0.000 1.137 60 F CB 0.948 39.856 39.000 -0.154 0.000 1.214 60 F HN 0.019 nan 8.300 nan 0.000 0.536 61 G N 0.200 109.062 108.800 0.103 0.000 2.679 61 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.202 61 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.202 61 G C -0.055 174.873 174.900 0.046 0.000 1.566 61 G CA -0.425 44.699 45.100 0.040 0.000 1.074 61 G HN 0.506 nan 8.290 nan 0.000 0.564 62 S N 0.496 116.199 115.700 0.004 0.000 3.149 62 S HA 0.268 4.738 4.470 -0.001 0.000 0.228 62 S C 0.660 175.248 174.600 -0.020 0.000 1.393 62 S CA -0.198 58.006 58.200 0.007 0.000 1.224 62 S CB -0.034 63.165 63.200 -0.001 0.000 1.112 62 S HN 0.786 nan 8.310 nan 0.000 0.502 63 V N -0.947 118.940 119.914 -0.045 0.000 2.909 63 V HA 0.294 4.413 4.120 -0.001 0.000 0.362 63 V C 1.195 177.230 176.094 -0.098 0.000 1.356 63 V CA -0.080 62.141 62.300 -0.131 0.000 1.195 63 V CB -0.238 31.417 31.823 -0.280 0.000 1.256 63 V HN 0.501 nan 8.190 nan 0.000 0.567 64 S N -1.241 114.498 115.700 0.064 0.000 2.562 64 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 64 S C 0.888 175.502 174.600 0.024 0.000 0.975 64 S CA 0.240 58.532 58.200 0.153 0.000 0.918 64 S CB -0.871 62.424 63.200 0.158 0.000 0.772 64 S HN 0.617 nan 8.310 nan 0.000 0.531 65 C N 2.477 121.772 119.300 -0.008 0.000 2.517 65 C HA 0.213 4.672 4.460 -0.001 0.000 0.403 65 C C 1.462 176.423 174.990 -0.049 0.000 1.467 65 C CA -0.059 58.942 59.018 -0.028 0.000 1.542 65 C CB -1.955 25.780 27.740 -0.009 0.000 2.482 65 C HN 0.821 nan 8.230 nan 0.000 0.610 66 L N 2.103 123.261 121.223 -0.109 0.000 4.232 66 L HA -0.240 4.099 4.340 -0.001 0.000 0.415 66 L C -0.002 176.762 176.870 -0.176 0.000 1.168 66 L CA 0.464 55.260 54.840 -0.073 0.000 0.966 66 L CB -1.690 40.395 42.059 0.043 0.000 2.052 66 L HN 0.826 nan 8.230 nan 0.000 0.887 67 Y N 0.196 120.233 120.300 -0.439 0.000 2.328 67 Y HA 0.595 5.145 4.550 -0.001 0.000 0.337 67 Y C -0.215 175.300 175.900 -0.641 0.000 1.008 67 Y CA -0.477 57.447 58.100 -0.294 0.000 1.129 67 Y CB 0.760 39.235 38.460 0.024 0.000 1.185 67 Y HN 0.005 nan 8.280 nan 0.000 0.476 68 Y N 3.432 123.376 120.300 -0.594 0.000 2.513 68 Y HA 0.265 4.814 4.550 -0.001 0.000 0.340 68 Y C -0.521 175.070 175.900 -0.514 0.000 1.055 68 Y CA -1.489 56.404 58.100 -0.346 0.000 1.020 68 Y CB 1.303 39.660 38.460 -0.171 0.000 1.301 68 Y HN 0.544 nan 8.280 nan 0.000 0.453 69 D N 2.341 122.719 120.400 -0.038 0.000 2.344 69 D HA 0.119 4.758 4.640 -0.001 0.000 0.244 69 D C 0.025 176.350 176.300 0.043 0.000 1.134 69 D CA 0.394 54.404 54.000 0.016 0.000 0.930 69 D CB 0.675 41.551 40.800 0.126 0.000 1.175 69 D HN 0.702 nan 8.370 nan 0.000 0.437 70 N N 0.487 119.229 118.700 0.070 0.000 2.878 70 N HA -0.192 4.548 4.740 -0.001 0.000 0.247 70 N C 0.972 176.559 175.510 0.127 0.000 1.021 70 N CA 0.542 53.670 53.050 0.130 0.000 0.873 70 N CB -0.847 37.716 38.487 0.127 0.000 1.128 70 N HN 0.482 nan 8.380 nan 0.000 0.571 71 R N -0.520 119.964 120.500 -0.027 0.000 2.066 71 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 71 R C 0.143 176.368 176.300 -0.125 0.000 1.131 71 R CA 0.996 56.998 56.100 -0.163 0.000 0.955 71 R CB -0.107 30.007 30.300 -0.310 0.000 0.851 71 R HN 0.184 nan 8.270 nan 0.000 0.432 72 Y N -0.155 120.176 120.300 0.051 0.000 2.442 72 Y HA -0.072 4.477 4.550 -0.001 0.000 0.330 72 Y C 0.412 176.480 175.900 0.280 0.000 1.129 72 Y CA -0.397 57.756 58.100 0.088 0.000 1.365 72 Y CB 0.190 38.684 38.460 0.057 0.000 1.233 72 Y HN 0.001 nan 8.280 nan 0.000 0.529 73 W N 0.525 121.876 121.300 0.084 0.000 2.848 73 W HA 0.472 5.132 4.660 -0.001 0.000 0.396 73 W C -0.305 176.117 176.519 -0.162 0.000 1.553 73 W CA -1.314 55.993 57.345 -0.064 0.000 1.488 73 W CB 0.250 29.662 29.460 -0.080 0.000 1.732 73 W HN 0.132 nan 8.180 nan 0.000 0.681 74 T N 2.325 116.755 114.554 -0.207 0.000 2.767 74 T HA 0.307 4.657 4.350 -0.001 0.000 0.288 74 T C 0.040 174.514 174.700 -0.376 0.000 0.963 74 T CA -0.572 61.245 62.100 -0.470 0.000 1.019 74 T CB 0.513 68.801 68.868 -0.968 0.000 0.923 74 T HN 0.198 nan 8.240 nan 0.000 0.468 75 M N 4.385 123.932 119.600 -0.089 0.000 2.246 75 M HA 0.143 4.623 4.480 -0.001 0.000 0.350 75 M C -0.321 176.165 176.300 0.310 0.000 1.406 75 M CA -0.313 55.055 55.300 0.113 0.000 1.089 75 M CB 0.433 33.084 32.600 0.084 0.000 1.782 75 M HN 0.690 nan 8.290 nan 0.000 0.457 76 W N 8.774 130.248 121.300 0.290 0.000 2.387 76 W HA 0.184 4.843 4.660 -0.001 0.000 0.310 76 W C -0.061 176.570 176.519 0.187 0.000 1.181 76 W CA -0.258 57.295 57.345 0.348 0.000 1.333 76 W CB 0.456 30.095 29.460 0.299 0.000 1.286 76 W HN 0.900 nan 8.180 nan 0.000 0.455 77 K N 1.906 122.112 120.400 -0.323 0.000 1.692 77 K HA -0.307 4.013 4.320 -0.001 0.000 0.132 77 K C -0.300 176.254 176.600 -0.077 0.000 1.028 77 K CA 1.607 57.709 56.287 -0.308 0.000 0.304 77 K CB -1.365 30.862 32.500 -0.454 0.000 0.686 77 K HN 0.539 nan 8.250 nan 0.000 0.815 78 L N 0.990 122.186 121.223 -0.045 0.000 2.327 78 L HA 0.489 4.829 4.340 -0.001 0.000 0.258 78 L C -2.444 174.382 176.870 -0.073 0.000 1.024 78 L CA -2.308 52.526 54.840 -0.009 0.000 0.825 78 L CB 1.898 43.981 42.059 0.040 0.000 1.386 78 L HN 0.313 nan 8.230 nan 0.000 0.417 79 P HA 0.115 nan 4.420 nan 0.000 0.267 79 P C -0.712 176.209 177.300 -0.632 0.000 1.200 79 P CA 0.160 63.003 63.100 -0.429 0.000 0.772 79 P CB 0.349 31.610 31.700 -0.733 0.000 0.855 80 M N 2.699 122.096 119.600 -0.338 0.000 3.422 80 M HA 0.219 4.699 4.480 -0.001 0.000 0.248 80 M C -0.520 175.704 176.300 -0.126 0.000 1.433 80 M CA -0.218 54.986 55.300 -0.161 0.000 1.592 80 M CB -0.778 31.810 32.600 -0.020 0.000 1.078 80 M HN 0.177 nan 8.290 nan 0.000 0.578 81 F N 0.886 120.889 119.950 0.090 0.000 2.572 81 F HA 0.309 4.836 4.527 -0.001 0.000 0.370 81 F C 1.605 177.442 175.800 0.062 0.000 1.103 81 F CA 0.828 58.874 58.000 0.076 0.000 1.286 81 F CB 0.064 39.098 39.000 0.055 0.000 1.105 81 F HN 0.792 nan 8.300 nan 0.000 0.583 82 G N 0.981 109.924 108.800 0.239 0.000 2.184 82 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.264 82 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.264 82 G C 0.232 175.191 174.900 0.099 0.000 0.975 82 G CA -0.147 45.040 45.100 0.144 0.000 0.642 82 G HN 0.965 nan 8.290 nan 0.000 0.536 83 C N 1.852 121.208 119.300 0.093 0.000 2.627 83 C HA 0.649 5.109 4.460 -0.001 0.000 0.404 83 C C 1.629 176.651 174.990 0.053 0.000 1.340 83 C CA -0.190 58.867 59.018 0.066 0.000 1.758 83 C CB -0.387 27.389 27.740 0.059 0.000 2.501 83 C HN 0.457 nan 8.230 nan 0.000 0.588 84 R N 2.838 123.362 120.500 0.041 0.000 2.543 84 R HA 0.193 4.532 4.340 -0.001 0.000 0.323 84 R C -0.688 175.626 176.300 0.024 0.000 1.002 84 R CA -0.158 55.957 56.100 0.025 0.000 1.106 84 R CB 0.209 30.520 30.300 0.018 0.000 1.280 84 R HN 0.712 nan 8.270 nan 0.000 0.549 85 D N 0.949 121.369 120.400 0.032 0.000 2.462 85 D HA 0.248 4.888 4.640 -0.001 0.000 0.245 85 D C -1.944 174.380 176.300 0.039 0.000 1.122 85 D CA -2.442 51.577 54.000 0.032 0.000 0.864 85 D CB 2.197 43.017 40.800 0.033 0.000 1.098 85 D HN -0.217 nan 8.370 nan 0.000 0.541 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.646 178.974 177.300 0.046 0.000 1.148 86 P CA 0.889 64.018 63.100 0.048 0.000 0.822 86 P CB 0.159 31.887 31.700 0.047 0.000 0.784 87 M N -1.003 118.620 119.600 0.038 0.000 2.213 87 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 87 M C 2.142 178.465 176.300 0.039 0.000 1.062 87 M CA 1.561 56.882 55.300 0.035 0.000 1.105 87 M CB -1.579 31.039 32.600 0.029 0.000 1.385 87 M HN 0.106 nan 8.290 nan 0.000 0.417 88 Q N -0.258 119.568 119.800 0.043 0.000 2.119 88 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 88 Q C 2.051 178.086 176.000 0.059 0.000 0.972 88 Q CA 1.194 57.028 55.803 0.051 0.000 0.847 88 Q CB 0.248 29.017 28.738 0.051 0.000 0.903 88 Q HN 0.339 nan 8.270 nan 0.000 0.433 89 V N 0.887 120.835 119.914 0.056 0.000 2.307 89 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 89 V C 2.220 178.341 176.094 0.046 0.000 1.045 89 V CA 1.442 63.776 62.300 0.057 0.000 1.024 89 V CB -0.514 31.344 31.823 0.059 0.000 0.651 89 V HN 0.370 nan 8.190 nan 0.000 0.449 90 L N -0.535 120.714 121.223 0.043 0.000 2.131 90 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 90 L C 2.764 179.644 176.870 0.018 0.000 1.092 90 L CA 1.515 56.373 54.840 0.030 0.000 0.759 90 L CB -0.577 41.502 42.059 0.033 0.000 0.903 90 L HN 0.236 nan 8.230 nan 0.000 0.435 91 R N -0.431 120.088 120.500 0.030 0.000 2.115 91 R HA -0.106 4.233 4.340 -0.001 0.000 0.230 91 R C 2.112 178.437 176.300 0.041 0.000 1.111 91 R CA 0.751 56.871 56.100 0.032 0.000 0.976 91 R CB -0.076 30.250 30.300 0.044 0.000 0.870 91 R HN 0.338 nan 8.270 nan 0.000 0.445 92 E N 0.775 121.013 120.200 0.063 0.000 2.112 92 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 92 E C 2.048 178.596 176.600 -0.087 0.000 0.979 92 E CA 0.733 57.190 56.400 0.094 0.000 0.814 92 E CB -0.056 29.764 29.700 0.199 0.000 0.762 92 E HN 0.345 nan 8.360 nan 0.000 0.460 93 I N 0.676 121.198 120.570 -0.080 0.000 2.163 93 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 93 I C 2.397 178.408 176.117 -0.177 0.000 1.085 93 I CA 0.918 62.134 61.300 -0.139 0.000 1.347 93 I CB -0.384 37.576 38.000 -0.067 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 1.012 120.860 119.914 -0.110 0.000 2.261 94 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 94 V C 2.737 178.739 176.094 -0.153 0.000 1.047 94 V CA 2.093 64.330 62.300 -0.106 0.000 1.015 94 V CB -1.097 30.695 31.823 -0.051 0.000 0.642 94 V HN 0.513 nan 8.190 nan 0.000 0.446 95 A N -1.050 121.695 122.820 -0.124 0.000 1.908 95 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 95 A C 2.433 179.758 177.584 -0.432 0.000 1.181 95 A CA 2.240 54.217 52.037 -0.101 0.000 0.627 95 A CB -1.214 17.874 19.000 0.147 0.000 0.818 95 A HN 0.627 nan 8.150 nan 0.000 0.445 96 C N -0.181 118.571 119.300 -0.912 0.000 2.436 96 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 96 C C 3.234 177.784 174.990 -0.734 0.000 1.241 96 C CA 2.328 60.385 59.018 -1.601 0.000 1.721 96 C CB -1.424 25.345 27.740 -1.617 0.000 2.043 96 C HN 0.751 nan 8.230 nan 0.000 0.472 97 T N -1.125 113.162 114.554 -0.446 0.000 2.915 97 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 97 T C 1.867 176.437 174.700 -0.217 0.000 1.071 97 T CA 1.833 63.776 62.100 -0.261 0.000 1.132 97 T CB -0.520 68.236 68.868 -0.187 0.000 0.878 97 T HN 0.745 nan 8.240 nan 0.000 0.479 98 K N 1.378 121.641 120.400 -0.228 0.000 2.057 98 K HA 0.143 4.462 4.320 -0.001 0.000 0.206 98 K C 2.592 179.061 176.600 -0.219 0.000 1.050 98 K CA 1.045 57.226 56.287 -0.177 0.000 0.935 98 K CB -0.553 31.868 32.500 -0.131 0.000 0.715 98 K HN 0.391 nan 8.250 nan 0.000 0.439 99 A N 0.096 122.737 122.820 -0.298 0.000 1.968 99 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 99 A C 0.513 177.625 177.584 -0.786 0.000 1.169 99 A CA 0.806 52.569 52.037 -0.456 0.000 0.638 99 A CB -0.083 18.725 19.000 -0.320 0.000 0.812 99 A HN 0.300 nan 8.150 nan 0.000 0.446 100 F N -0.555 119.228 119.950 -0.279 0.000 2.523 100 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 100 F C -1.770 173.905 175.800 -0.208 0.000 1.361 100 F CA -1.688 56.160 58.000 -0.254 0.000 1.151 100 F CB 1.570 40.322 39.000 -0.414 0.000 1.391 100 F HN 0.070 nan 8.300 nan 0.000 0.566 101 P HA -0.083 nan 4.420 nan 0.000 0.226 101 P C 0.299 177.554 177.300 -0.075 0.000 1.153 101 P CA 1.247 64.298 63.100 -0.083 0.000 0.777 101 P CB 0.435 32.083 31.700 -0.087 0.000 0.794 102 D N -0.600 119.776 120.400 -0.041 0.000 2.402 102 D HA 0.263 4.902 4.640 -0.001 0.000 0.216 102 D C 0.680 176.929 176.300 -0.084 0.000 1.128 102 D CA -0.015 53.949 54.000 -0.061 0.000 0.833 102 D CB 0.638 41.425 40.800 -0.022 0.000 0.971 102 D HN 0.124 nan 8.370 nan 0.000 0.503 103 A N 0.102 122.880 122.820 -0.070 0.000 2.294 103 A HA 0.523 4.842 4.320 -0.001 0.000 0.330 103 A C -0.810 176.650 177.584 -0.207 0.000 1.133 103 A CA -0.522 51.468 52.037 -0.079 0.000 0.836 103 A CB 0.750 19.771 19.000 0.036 0.000 1.190 103 A HN -0.000 nan 8.150 nan 0.000 0.492 104 Y N 0.277 120.448 120.300 -0.215 0.000 2.377 104 Y HA 0.417 4.966 4.550 -0.000 0.000 0.330 104 Y C 0.257 176.088 175.900 -0.114 0.000 1.108 104 Y CA 0.468 58.420 58.100 -0.246 0.000 1.308 104 Y CB 1.148 39.370 38.460 -0.398 0.000 1.216 104 Y HN 0.321 nan 8.280 nan 0.000 0.518 105 V N 4.952 124.960 119.914 0.157 0.000 2.588 105 V HA 0.598 4.718 4.120 -0.001 0.000 0.304 105 V C -0.631 175.597 176.094 0.224 0.000 1.042 105 V CA -1.158 61.269 62.300 0.211 0.000 0.877 105 V CB 1.939 33.778 31.823 0.025 0.000 0.996 105 V HN 0.787 nan 8.190 nan 0.000 0.425 106 R N 3.640 124.288 120.500 0.246 0.000 2.750 106 R HA 0.848 5.188 4.340 -0.001 0.000 0.281 106 R C -1.754 174.467 176.300 -0.132 0.000 0.972 106 R CA -0.895 55.204 56.100 -0.003 0.000 0.912 106 R CB 2.228 32.465 30.300 -0.105 0.000 1.187 106 R HN 0.529 nan 8.270 nan 0.000 0.464 107 L N 3.272 124.275 121.223 -0.366 0.000 2.282 107 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 107 L C -0.608 175.994 176.870 -0.446 0.000 1.033 107 L CA -0.473 54.122 54.840 -0.409 0.000 0.807 107 L CB 1.717 43.437 42.059 -0.566 0.000 1.209 107 L HN 0.663 nan 8.230 nan 0.000 0.423 108 V N 2.345 122.062 119.914 -0.328 0.000 3.126 108 V HA 1.071 5.190 4.120 -0.001 0.000 0.314 108 V C -0.575 175.274 176.094 -0.410 0.000 1.138 108 V CA -0.204 61.855 62.300 -0.401 0.000 1.034 108 V CB 1.490 33.019 31.823 -0.491 0.000 1.075 108 V HN 1.133 nan 8.190 nan 0.000 0.442 109 A N 1.579 124.106 122.820 -0.487 0.000 2.486 109 A HA 0.917 5.237 4.320 -0.001 0.000 0.300 109 A C -1.475 175.781 177.584 -0.546 0.000 1.048 109 A CA -0.453 51.353 52.037 -0.385 0.000 0.696 109 A CB 1.476 20.450 19.000 -0.044 0.000 1.278 109 A HN 0.840 nan 8.150 nan 0.000 0.405 110 F N 0.879 120.804 119.950 -0.041 0.000 2.492 110 F HA 0.525 5.052 4.527 -0.001 0.000 0.327 110 F C 0.149 175.920 175.800 -0.048 0.000 1.079 110 F CA -0.529 57.432 58.000 -0.066 0.000 0.967 110 F CB 1.932 40.939 39.000 0.011 0.000 1.169 110 F HN 0.540 nan 8.300 nan 0.000 0.472 111 D N 1.725 122.172 120.400 0.078 0.000 2.303 111 D HA 0.118 4.758 4.640 -0.001 0.000 0.236 111 D C 0.454 176.845 176.300 0.151 0.000 1.068 111 D CA -0.385 53.678 54.000 0.105 0.000 0.830 111 D CB 0.842 41.596 40.800 -0.075 0.000 1.109 111 D HN 0.582 nan 8.370 nan 0.000 0.496 112 N N 3.262 122.072 118.700 0.184 0.000 2.422 112 N HA -0.113 4.627 4.740 -0.001 0.000 0.181 112 N C 0.789 176.351 175.510 0.087 0.000 1.080 112 N CA 0.539 53.665 53.050 0.127 0.000 0.893 112 N CB 0.209 38.777 38.487 0.135 0.000 0.973 112 N HN 0.404 nan 8.380 nan 0.000 0.456 113 Q N 0.868 120.728 119.800 0.101 0.000 2.123 113 Q HA 0.117 4.457 4.340 -0.001 0.000 0.196 113 Q C 1.296 177.332 176.000 0.059 0.000 0.958 113 Q CA 0.900 56.749 55.803 0.076 0.000 0.841 113 Q CB 0.084 28.877 28.738 0.092 0.000 0.915 113 Q HN 0.488 nan 8.270 nan 0.000 0.455 114 K N 0.690 121.127 120.400 0.061 0.000 2.365 114 K HA -0.014 4.306 4.320 -0.001 0.000 0.197 114 K C 0.241 176.859 176.600 0.029 0.000 1.042 114 K CA -0.063 56.247 56.287 0.038 0.000 0.987 114 K CB 0.216 32.731 32.500 0.024 0.000 0.779 114 K HN 0.132 nan 8.250 nan 0.000 0.484 115 Q N 1.048 120.872 119.800 0.040 0.000 2.448 115 Q HA -0.200 4.140 4.340 -0.001 0.000 0.356 115 Q C -1.607 174.416 176.000 0.037 0.000 1.430 115 Q CA 0.117 55.941 55.803 0.034 0.000 1.011 115 Q CB -0.905 27.841 28.738 0.013 0.000 1.203 115 Q HN 0.113 nan 8.270 nan 0.000 0.351 116 V N 1.194 121.145 119.914 0.063 0.000 3.147 116 V HA 0.316 4.436 4.120 -0.001 0.000 0.299 116 V C -1.044 175.122 176.094 0.120 0.000 1.302 116 V CA -0.560 61.782 62.300 0.070 0.000 1.015 116 V CB 2.197 34.021 31.823 0.002 0.000 1.086 116 V HN 0.507 nan 8.190 nan 0.000 0.437 117 Q N 2.423 122.307 119.800 0.139 0.000 2.311 117 Q HA 0.253 4.593 4.340 -0.001 0.000 0.272 117 Q C -0.000 175.877 176.000 -0.205 0.000 1.012 117 Q CA 0.377 56.154 55.803 -0.043 0.000 0.891 117 Q CB 1.124 29.803 28.738 -0.099 0.000 1.201 117 Q HN 0.741 nan 8.270 nan 0.000 0.391 118 I N 4.025 124.375 120.570 -0.366 0.000 4.035 118 I HA 0.139 4.308 4.170 -0.001 0.000 0.321 118 I C -0.501 175.378 176.117 -0.396 0.000 1.289 118 I CA 0.182 61.181 61.300 -0.502 0.000 1.236 118 I CB 0.676 38.063 38.000 -1.021 0.000 1.076 118 I HN 0.804 nan 8.210 nan 0.000 0.418 119 M N -1.581 117.839 119.600 -0.300 0.000 2.949 119 M HA 0.795 5.275 4.480 -0.001 0.000 0.270 119 M C -0.719 175.483 176.300 -0.163 0.000 1.221 119 M CA -0.380 54.836 55.300 -0.139 0.000 0.818 119 M CB 1.390 34.023 32.600 0.057 0.000 1.635 119 M HN -0.197 nan 8.290 nan 0.000 0.492 120 G N 0.768 109.528 108.800 -0.066 0.000 2.402 120 G HA2 0.584 4.543 3.960 -0.001 0.000 0.301 120 G HA3 0.584 4.543 3.960 -0.001 0.000 0.301 120 G C -1.968 172.935 174.900 0.005 0.000 1.615 120 G CA -0.433 44.571 45.100 -0.160 0.000 0.889 120 G HN 1.954 nan 8.290 nan 0.000 0.647 121 F N -0.434 119.485 119.950 -0.051 0.000 2.744 121 F HA 0.751 5.278 4.527 -0.001 0.000 0.311 121 F C -1.426 174.393 175.800 0.032 0.000 1.144 121 F CA -1.571 56.439 58.000 0.016 0.000 0.938 121 F CB 1.153 40.253 39.000 0.167 0.000 1.292 121 F HN 0.589 nan 8.300 nan 0.000 0.444 122 L N 2.657 124.014 121.223 0.223 0.000 2.367 122 L HA 0.514 4.854 4.340 -0.001 0.000 0.275 122 L C 0.670 177.628 176.870 0.147 0.000 1.129 122 L CA 0.154 55.040 54.840 0.076 0.000 0.839 122 L CB 1.622 43.641 42.059 -0.067 0.000 1.133 122 L HN 0.811 nan 8.230 nan 0.000 0.453 123 V N 1.040 120.977 119.914 0.039 0.000 3.635 123 V HA 0.349 4.468 4.120 -0.001 0.000 0.266 123 V C 0.197 176.280 176.094 -0.018 0.000 1.316 123 V CA 0.147 62.478 62.300 0.052 0.000 1.060 123 V CB -0.259 31.571 31.823 0.012 0.000 0.820 123 V HN 0.845 nan 8.190 nan 0.000 0.447 124 Q N 1.478 121.241 119.800 -0.062 0.000 2.353 124 Q HA 0.569 4.908 4.340 -0.001 0.000 0.275 124 Q C -1.161 174.707 176.000 -0.221 0.000 1.029 124 Q CA -0.807 54.919 55.803 -0.129 0.000 0.848 124 Q CB 2.748 31.410 28.738 -0.126 0.000 1.390 124 Q HN 0.679 nan 8.270 nan 0.000 0.401 125 R N 2.469 122.768 120.500 -0.335 0.000 2.807 125 R HA 0.692 5.032 4.340 -0.001 0.000 0.276 125 R C -2.688 173.296 176.300 -0.527 0.000 0.979 125 R CA -1.723 53.998 56.100 -0.632 0.000 0.928 125 R CB 1.734 31.695 30.300 -0.565 0.000 1.191 125 R HN 0.364 nan 8.270 nan 0.000 0.471 126 P HA 0.038 nan 4.420 nan 0.000 0.269 126 P C -0.542 176.648 177.300 -0.184 0.000 1.209 126 P CA -0.150 62.745 63.100 -0.343 0.000 0.776 126 P CB 0.866 32.370 31.700 -0.327 0.000 0.876 127 K N 0.618 120.959 120.400 -0.098 0.000 2.283 127 K HA -0.069 4.250 4.320 -0.001 0.000 0.202 127 K C 1.628 178.243 176.600 0.024 0.000 1.048 127 K CA 1.737 58.010 56.287 -0.024 0.000 0.948 127 K CB -0.391 32.096 32.500 -0.022 0.000 0.742 127 K HN 0.622 nan 8.250 nan 0.000 0.458 128 T N -1.600 112.959 114.554 0.008 0.000 3.148 128 T HA 0.204 4.553 4.350 -0.001 0.000 0.253 128 T C 0.702 175.455 174.700 0.088 0.000 1.134 128 T CA -0.159 61.964 62.100 0.040 0.000 1.051 128 T CB 0.021 68.904 68.868 0.025 0.000 0.959 128 T HN 0.062 nan 8.240 nan 0.000 0.525 129 A N 1.635 124.527 122.820 0.120 0.000 2.524 129 A HA 0.471 4.791 4.320 -0.001 0.000 0.250 129 A C 0.893 178.662 177.584 0.309 0.000 1.078 129 A CA -0.418 51.767 52.037 0.246 0.000 0.761 129 A CB -0.036 19.125 19.000 0.269 0.000 1.012 129 A HN 0.536 nan 8.150 nan 0.000 0.500 130 R N 1.041 121.681 120.500 0.232 0.000 2.629 130 R HA 0.120 4.460 4.340 -0.001 0.000 0.408 130 R C -0.515 175.839 176.300 0.090 0.000 1.057 130 R CA 0.292 56.456 56.100 0.105 0.000 1.119 130 R CB 0.585 30.915 30.300 0.051 0.000 1.403 130 R HN 0.821 nan 8.270 nan 0.000 0.576 131 D N 0.005 120.544 120.400 0.231 0.000 2.440 131 D HA 0.011 4.650 4.640 -0.001 0.000 0.216 131 D C 0.101 176.548 176.300 0.245 0.000 1.150 131 D CA -0.338 53.774 54.000 0.187 0.000 0.832 131 D CB -0.085 40.836 40.800 0.203 0.000 0.992 131 D HN 0.171 nan 8.370 nan 0.000 0.502 132 F N -0.712 119.289 119.950 0.085 0.000 2.593 132 F HA 0.734 5.261 4.527 -0.001 0.000 0.320 132 F C -0.833 174.971 175.800 0.007 0.000 1.060 132 F CA -1.085 56.958 58.000 0.072 0.000 0.940 132 F CB 1.453 40.544 39.000 0.150 0.000 1.268 132 F HN -0.360 nan 8.300 nan 0.000 0.475 133 Q N 2.553 122.288 119.800 -0.109 0.000 2.345 133 Q HA 0.462 4.802 4.340 -0.001 0.000 0.268 133 Q C -2.678 173.276 176.000 -0.075 0.000 1.054 133 Q CA -2.053 53.603 55.803 -0.244 0.000 0.835 133 Q CB 2.115 30.721 28.738 -0.220 0.000 1.339 133 Q HN 0.475 nan 8.270 nan 0.000 0.447 134 P HA 0.058 nan 4.420 nan 0.000 0.272 134 P C 0.098 177.385 177.300 -0.021 0.000 1.223 134 P CA 0.122 63.227 63.100 0.009 0.000 0.784 134 P CB 0.704 32.388 31.700 -0.027 0.000 0.923 135 A N 3.531 126.364 122.820 0.022 0.000 1.915 135 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 135 A C 1.710 179.282 177.584 -0.020 0.000 1.198 135 A CA 2.274 54.320 52.037 0.016 0.000 0.647 135 A CB -1.428 17.604 19.000 0.054 0.000 0.825 135 A HN 0.782 nan 8.150 nan 0.000 0.456 136 N N -1.422 117.265 118.700 -0.022 0.000 2.461 136 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 136 N C 0.747 176.217 175.510 -0.067 0.000 1.134 136 N CA 0.583 53.616 53.050 -0.029 0.000 0.878 136 N CB 0.012 38.491 38.487 -0.013 0.000 0.972 136 N HN 0.450 nan 8.380 nan 0.000 0.456 137 K N 0.423 120.760 120.400 -0.106 0.000 2.399 137 K HA 0.223 4.543 4.320 -0.001 0.000 0.204 137 K C 1.147 177.604 176.600 -0.238 0.000 1.023 137 K CA -0.232 55.968 56.287 -0.146 0.000 1.127 137 K CB 0.585 33.000 32.500 -0.141 0.000 0.856 137 K HN 0.099 nan 8.250 nan 0.000 0.514 138 R N 0.825 121.134 120.500 -0.318 0.000 2.148 138 R HA -0.021 4.318 4.340 -0.001 0.000 0.223 138 R C 0.785 176.636 176.300 -0.749 0.000 1.088 138 R CA 0.833 56.539 56.100 -0.657 0.000 0.985 138 R CB 0.285 30.069 30.300 -0.861 0.000 0.880 138 R HN 0.053 nan 8.270 nan 0.000 0.451 139 S N -0.769 114.718 115.700 -0.354 0.000 2.568 139 S HA 0.625 5.095 4.470 -0.001 0.000 0.293 139 S C -0.224 174.329 174.600 -0.079 0.000 1.089 139 S CA -0.955 57.158 58.200 -0.146 0.000 0.945 139 S CB 2.179 65.428 63.200 0.082 0.000 1.077 139 S HN -0.006 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.890 119.914 -0.039 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556