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_K 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 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.652 32.600 0.087 0.000 1.302 3 V N 1.633 121.605 119.914 0.097 0.000 2.357 3 V HA 0.324 4.444 4.120 -0.001 0.000 0.284 3 V C -0.570 175.619 176.094 0.158 0.000 1.018 3 V CA -0.392 61.980 62.300 0.121 0.000 0.841 3 V CB 1.739 33.604 31.823 0.069 0.000 0.991 3 V HN 0.831 nan 8.190 nan 0.000 0.437 4 W N 4.236 125.549 121.300 0.020 0.000 2.308 4 W HA 0.099 4.759 4.660 -0.001 0.000 0.324 4 W C 0.520 177.049 176.519 0.016 0.000 1.387 4 W CA 0.333 57.694 57.345 0.026 0.000 1.250 4 W CB 1.096 30.581 29.460 0.042 0.000 1.257 4 W HN 0.588 nan 8.180 nan 0.000 0.554 5 T N 7.883 122.248 114.554 -0.316 0.000 2.832 5 T HA 0.162 4.512 4.350 -0.001 0.000 0.296 5 T C -0.986 173.642 174.700 -0.120 0.000 0.968 5 T CA -1.477 60.510 62.100 -0.188 0.000 1.107 5 T CB 1.345 70.077 68.868 -0.226 0.000 0.916 5 T HN 0.380 nan 8.240 nan 0.000 0.517 6 P HA 0.157 nan 4.420 nan 0.000 0.255 6 P C -0.203 177.087 177.300 -0.016 0.000 1.248 6 P CA 0.030 63.144 63.100 0.023 0.000 0.807 6 P CB 0.239 31.964 31.700 0.042 0.000 1.150 7 V N 1.238 121.123 119.914 -0.049 0.000 2.394 7 V HA 0.215 4.334 4.120 -0.001 0.000 0.282 7 V C 0.508 176.561 176.094 -0.067 0.000 1.031 7 V CA -0.655 61.615 62.300 -0.050 0.000 0.881 7 V CB -0.134 31.659 31.823 -0.050 0.000 0.982 7 V HN 0.145 nan 8.190 nan 0.000 0.451 8 N N 3.562 122.234 118.700 -0.048 0.000 2.707 8 N HA -0.244 4.496 4.740 -0.001 0.000 0.253 8 N C 0.359 175.843 175.510 -0.042 0.000 0.998 8 N CA 0.862 53.889 53.050 -0.039 0.000 0.751 8 N CB -0.772 37.682 38.487 -0.056 0.000 0.920 8 N HN 0.869 nan 8.380 nan 0.000 0.539 9 N N 0.204 118.885 118.700 -0.033 0.000 2.553 9 N HA 0.041 4.780 4.740 -0.001 0.000 0.298 9 N C -0.780 174.755 175.510 0.041 0.000 1.596 9 N CA -0.395 52.635 53.050 -0.033 0.000 0.910 9 N CB 0.358 38.764 38.487 -0.134 0.000 1.336 9 N HN 0.133 nan 8.380 nan 0.000 0.497 10 K N 0.847 121.292 120.400 0.076 0.000 2.295 10 K HA 0.193 4.513 4.320 -0.001 0.000 0.270 10 K C 0.237 176.960 176.600 0.204 0.000 1.011 10 K CA 0.144 56.469 56.287 0.062 0.000 0.953 10 K CB 1.033 33.476 32.500 -0.096 0.000 0.956 10 K HN 0.204 nan 8.250 nan 0.000 0.477 11 M N 1.107 120.817 119.600 0.182 0.000 2.852 11 M HA 0.374 4.854 4.480 -0.001 0.000 0.301 11 M C -0.218 176.238 176.300 0.260 0.000 1.229 11 M CA -0.535 54.905 55.300 0.234 0.000 0.832 11 M CB 0.625 33.339 32.600 0.189 0.000 1.726 11 M HN 0.500 nan 8.290 nan 0.000 0.497 12 F N 0.575 120.636 119.950 0.185 0.000 2.605 12 F HA 0.218 4.744 4.527 -0.001 0.000 0.391 12 F C 0.326 176.172 175.800 0.078 0.000 1.429 12 F CA 0.024 58.102 58.000 0.131 0.000 1.138 12 F CB 0.477 39.550 39.000 0.122 0.000 1.198 12 F HN 0.541 nan 8.300 nan 0.000 0.516 13 E N -1.032 119.253 120.200 0.141 0.000 3.295 13 E HA -0.243 4.106 4.350 -0.001 0.000 0.276 13 E C 0.023 176.678 176.600 0.092 0.000 1.444 13 E CA 1.173 57.612 56.400 0.065 0.000 1.960 13 E CB -1.123 28.550 29.700 -0.045 0.000 1.995 13 E HN 0.163 nan 8.360 nan 0.000 0.507 14 T N 1.150 115.677 114.554 -0.044 0.000 2.822 14 T HA 0.186 4.536 4.350 -0.001 0.000 0.288 14 T C 0.979 175.625 174.700 -0.090 0.000 0.991 14 T CA 1.358 63.319 62.100 -0.232 0.000 1.176 14 T CB -0.623 67.942 68.868 -0.506 0.000 0.951 14 T HN 0.448 nan 8.240 nan 0.000 0.526 15 F N 0.008 120.027 119.950 0.115 0.000 2.544 15 F HA -0.318 4.209 4.527 -0.001 0.000 0.389 15 F C 2.035 177.924 175.800 0.149 0.000 0.588 15 F CA 0.430 58.480 58.000 0.084 0.000 1.461 15 F CB -2.051 36.933 39.000 -0.026 0.000 1.995 15 F HN 0.671 nan 8.300 nan 0.000 0.282 16 S N -0.715 115.213 115.700 0.379 0.000 2.515 16 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 16 S C 0.875 175.620 174.600 0.242 0.000 0.987 16 S CA 1.051 59.436 58.200 0.307 0.000 0.936 16 S CB -0.410 62.975 63.200 0.307 0.000 0.766 16 S HN 0.520 nan 8.310 nan 0.000 0.528 17 Y N 1.340 121.761 120.300 0.202 0.000 2.466 17 Y HA 0.508 5.057 4.550 -0.001 0.000 0.272 17 Y C 0.759 176.759 175.900 0.167 0.000 1.169 17 Y CA -0.609 57.611 58.100 0.201 0.000 1.285 17 Y CB -0.049 38.510 38.460 0.166 0.000 1.078 17 Y HN 0.229 nan 8.280 nan 0.000 0.523 18 L N 0.403 121.778 121.223 0.253 0.000 2.358 18 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 18 L C -2.043 174.882 176.870 0.092 0.000 1.032 18 L CA -2.311 52.616 54.840 0.145 0.000 0.805 18 L CB 0.713 42.822 42.059 0.084 0.000 1.253 18 L HN -0.144 nan 8.230 nan 0.000 0.452 19 P HA 0.124 nan 4.420 nan 0.000 0.267 19 P C -2.473 174.836 177.300 0.015 0.000 1.200 19 P CA -0.765 62.355 63.100 0.033 0.000 0.772 19 P CB -0.423 31.283 31.700 0.011 0.000 0.855 20 P HA 0.018 nan 4.420 nan 0.000 0.266 20 P C -0.319 176.967 177.300 -0.024 0.000 1.193 20 P CA 0.336 63.444 63.100 0.013 0.000 0.770 20 P CB 0.268 31.981 31.700 0.021 0.000 0.836 21 L N 2.253 123.452 121.223 -0.039 0.000 2.410 21 L HA 0.135 4.475 4.340 -0.001 0.000 0.273 21 L C 1.502 178.345 176.870 -0.045 0.000 1.144 21 L CA -0.281 54.508 54.840 -0.085 0.000 0.863 21 L CB 0.042 42.020 42.059 -0.136 0.000 1.140 21 L HN 0.504 nan 8.230 nan 0.000 0.463 22 T N -1.750 112.772 114.554 -0.054 0.000 2.726 22 T HA 0.025 4.375 4.350 -0.001 0.000 0.294 22 T C 0.858 175.544 174.700 -0.023 0.000 1.013 22 T CA -0.684 61.396 62.100 -0.033 0.000 0.996 22 T CB 0.984 69.830 68.868 -0.036 0.000 1.016 22 T HN 0.522 nan 8.240 nan 0.000 0.529 23 D N -0.311 120.082 120.400 -0.010 0.000 2.178 23 D HA -0.081 4.559 4.640 -0.001 0.000 0.202 23 D C 1.832 178.132 176.300 0.000 0.000 0.974 23 D CA 1.032 55.033 54.000 0.003 0.000 0.841 23 D CB -0.062 40.740 40.800 0.003 0.000 0.953 23 D HN 0.825 nan 8.370 nan 0.000 0.478 24 E N 0.675 120.867 120.200 -0.013 0.000 2.106 24 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 24 E C 1.916 178.496 176.600 -0.033 0.000 0.984 24 E CA 0.694 57.084 56.400 -0.017 0.000 0.806 24 E CB 0.210 29.897 29.700 -0.022 0.000 0.750 24 E HN 0.271 nan 8.360 nan 0.000 0.458 25 Q N -0.002 119.763 119.800 -0.059 0.000 2.123 25 Q HA -0.091 4.249 4.340 -0.001 0.000 0.199 25 Q C 2.238 178.172 176.000 -0.110 0.000 0.966 25 Q CA 1.024 56.759 55.803 -0.113 0.000 0.845 25 Q CB 0.079 28.719 28.738 -0.164 0.000 0.907 25 Q HN 0.360 nan 8.270 nan 0.000 0.439 26 I N 0.524 121.069 120.570 -0.042 0.000 2.179 26 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 26 I C 2.389 178.569 176.117 0.105 0.000 1.088 26 I CA 0.984 62.322 61.300 0.064 0.000 1.357 26 I CB -0.353 37.730 38.000 0.138 0.000 1.051 26 I HN 0.160 nan 8.210 nan 0.000 0.409 27 A N 0.715 123.572 122.820 0.061 0.000 1.908 27 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 27 A C 2.531 180.155 177.584 0.067 0.000 1.181 27 A CA 2.011 54.086 52.037 0.064 0.000 0.627 27 A CB -0.889 18.133 19.000 0.037 0.000 0.818 27 A HN 0.449 nan 8.150 nan 0.000 0.445 28 A N -1.196 121.643 122.820 0.032 0.000 1.902 28 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 28 A C 2.122 179.757 177.584 0.086 0.000 1.181 28 A CA 1.688 53.743 52.037 0.030 0.000 0.623 28 A CB -0.465 18.517 19.000 -0.030 0.000 0.818 28 A HN 0.500 nan 8.150 nan 0.000 0.443 29 Q N -0.214 119.637 119.800 0.084 0.000 2.084 29 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 29 Q C 2.341 178.542 176.000 0.334 0.000 0.978 29 Q CA 1.587 57.518 55.803 0.213 0.000 0.844 29 Q CB -0.914 27.925 28.738 0.168 0.000 0.898 29 Q HN 0.492 nan 8.270 nan 0.000 0.426 30 V N 1.871 121.944 119.914 0.266 0.000 2.332 30 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 30 V C 1.700 177.897 176.094 0.172 0.000 1.055 30 V CA 2.020 64.447 62.300 0.213 0.000 1.038 30 V CB -0.599 31.317 31.823 0.154 0.000 0.651 30 V HN 0.225 nan 8.190 nan 0.000 0.450 31 D N -1.117 119.372 120.400 0.149 0.000 2.149 31 D HA -0.199 4.441 4.640 -0.001 0.000 0.198 31 D C 1.907 178.292 176.300 0.141 0.000 0.990 31 D CA 1.343 55.411 54.000 0.114 0.000 0.839 31 D CB -0.285 40.571 40.800 0.092 0.000 0.948 31 D HN 0.584 nan 8.370 nan 0.000 0.460 32 Y N 1.093 121.435 120.300 0.070 0.000 2.242 32 Y HA -0.099 4.451 4.550 -0.001 0.000 0.291 32 Y C 2.094 178.039 175.900 0.075 0.000 1.137 32 Y CA 0.977 59.121 58.100 0.074 0.000 1.181 32 Y CB -0.321 38.226 38.460 0.145 0.000 0.989 32 Y HN -0.074 nan 8.280 nan 0.000 0.527 33 I N -1.254 119.420 120.570 0.173 0.000 2.127 33 I HA -0.328 3.842 4.170 -0.001 0.000 0.241 33 I C 2.216 178.306 176.117 -0.045 0.000 1.075 33 I CA 1.476 62.876 61.300 0.166 0.000 1.334 33 I CB -0.627 37.520 38.000 0.244 0.000 1.040 33 I HN 0.038 nan 8.210 nan 0.000 0.405 34 V N 0.943 120.847 119.914 -0.016 0.000 2.358 34 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 34 V C 2.700 178.710 176.094 -0.141 0.000 1.047 34 V CA 1.831 64.102 62.300 -0.048 0.000 1.035 34 V CB -0.995 30.831 31.823 0.004 0.000 0.658 34 V HN 0.494 nan 8.190 nan 0.000 0.452 35 A N 0.172 122.896 122.820 -0.161 0.000 1.978 35 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 35 A C 1.946 179.307 177.584 -0.372 0.000 1.170 35 A CA 1.989 53.904 52.037 -0.203 0.000 0.636 35 A CB -0.523 18.398 19.000 -0.132 0.000 0.810 35 A HN 0.634 nan 8.150 nan 0.000 0.448 36 N N -1.300 117.003 118.700 -0.663 0.000 2.280 36 N HA 0.136 4.875 4.740 -0.001 0.000 0.192 36 N C 0.996 175.953 175.510 -0.922 0.000 1.109 36 N CA 0.850 53.268 53.050 -1.052 0.000 0.855 36 N CB 0.482 37.664 38.487 -2.175 0.000 0.974 36 N HN 0.610 nan 8.380 nan 0.000 0.482 37 G N 0.739 109.230 108.800 -0.516 0.000 2.147 37 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 37 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 37 G C -0.253 174.604 174.900 -0.071 0.000 1.005 37 G CA -0.246 44.713 45.100 -0.234 0.000 0.713 37 G HN 0.190 nan 8.290 nan 0.000 0.515 38 W N -0.424 120.868 121.300 -0.014 0.000 2.253 38 W HA 0.677 5.336 4.660 -0.001 0.000 0.348 38 W C 0.780 177.322 176.519 0.037 0.000 1.229 38 W CA -1.545 55.807 57.345 0.013 0.000 1.335 38 W CB 0.252 29.695 29.460 -0.028 0.000 1.165 38 W HN 0.063 nan 8.180 nan 0.000 0.631 39 I N 4.004 124.771 120.570 0.328 0.000 2.297 39 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 39 I C -2.007 174.180 176.117 0.117 0.000 1.033 39 I CA -1.929 59.495 61.300 0.207 0.000 1.253 39 I CB 0.636 38.787 38.000 0.251 0.000 1.396 39 I HN -0.181 nan 8.210 nan 0.000 0.476 40 P HA 0.173 nan 4.420 nan 0.000 0.275 40 P C -0.800 176.500 177.300 -0.000 0.000 1.228 40 P CA -0.390 62.718 63.100 0.013 0.000 0.786 40 P CB 1.014 32.738 31.700 0.040 0.000 0.927 41 C N 3.597 122.880 119.300 -0.029 0.000 3.082 41 C HA 0.601 5.060 4.460 -0.001 0.000 0.324 41 C C -1.519 173.503 174.990 0.052 0.000 1.210 41 C CA -0.552 58.501 59.018 0.059 0.000 1.366 41 C CB 0.312 28.171 27.740 0.198 0.000 1.756 41 C HN 0.452 nan 8.230 nan 0.000 0.485 42 L N 3.833 125.160 121.223 0.172 0.000 2.334 42 L HA 0.675 5.015 4.340 -0.001 0.000 0.276 42 L C -0.158 176.896 176.870 0.306 0.000 1.014 42 L CA -0.115 54.837 54.840 0.186 0.000 0.815 42 L CB 1.641 43.808 42.059 0.179 0.000 1.268 42 L HN 0.668 nan 8.230 nan 0.000 0.428 43 E N 2.474 122.842 120.200 0.280 0.000 2.288 43 E HA 0.640 4.990 4.350 -0.001 0.000 0.268 43 E C -1.524 175.400 176.600 0.540 0.000 0.885 43 E CA -0.654 55.963 56.400 0.363 0.000 0.767 43 E CB 2.808 32.672 29.700 0.274 0.000 1.220 43 E HN 0.379 nan 8.360 nan 0.000 0.427 44 F N -0.548 119.563 119.950 0.268 0.000 2.626 44 F HA 0.912 5.439 4.527 -0.001 0.000 0.311 44 F C -1.355 174.249 175.800 -0.326 0.000 1.088 44 F CA -1.103 56.901 58.000 0.006 0.000 0.949 44 F CB 1.504 40.404 39.000 -0.167 0.000 1.322 44 F HN 0.477 nan 8.300 nan 0.000 0.461 45 A N 1.451 123.912 122.820 -0.597 0.000 2.517 45 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 45 A C -0.988 176.381 177.584 -0.359 0.000 1.050 45 A CA -0.811 50.765 52.037 -0.767 0.000 0.694 45 A CB 1.179 19.201 19.000 -1.629 0.000 1.277 45 A HN 1.008 nan 8.150 nan 0.000 0.400 46 E N 1.614 121.702 120.200 -0.187 0.000 2.422 46 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 46 E C 1.153 177.752 176.600 -0.003 0.000 1.108 46 E CA -0.036 56.342 56.400 -0.037 0.000 0.943 46 E CB 0.764 30.466 29.700 0.004 0.000 0.961 46 E HN 0.891 nan 8.360 nan 0.000 0.443 47 A N 2.730 125.624 122.820 0.123 0.000 1.917 47 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 47 A C 1.590 179.249 177.584 0.126 0.000 1.182 47 A CA 2.053 54.236 52.037 0.243 0.000 0.633 47 A CB -0.690 18.460 19.000 0.250 0.000 0.819 47 A HN 0.755 nan 8.150 nan 0.000 0.448 48 D N -0.583 119.863 120.400 0.075 0.000 2.312 48 D HA -0.031 4.609 4.640 -0.001 0.000 0.211 48 D C 1.005 177.320 176.300 0.025 0.000 0.964 48 D CA 0.808 54.846 54.000 0.063 0.000 0.877 48 D CB 0.037 40.868 40.800 0.052 0.000 0.924 48 D HN 0.368 nan 8.370 nan 0.000 0.515 49 K N -0.131 120.240 120.400 -0.049 0.000 2.455 49 K HA 0.355 4.675 4.320 -0.001 0.000 0.206 49 K C 0.941 177.428 176.600 -0.189 0.000 1.027 49 K CA -0.130 56.101 56.287 -0.093 0.000 1.113 49 K CB 1.502 33.925 32.500 -0.129 0.000 0.850 49 K HN -0.047 nan 8.250 nan 0.000 0.503 50 A N 0.035 122.720 122.820 -0.225 0.000 1.956 50 A HA 0.130 4.449 4.320 -0.001 0.000 0.212 50 A C 0.342 177.792 177.584 -0.224 0.000 1.188 50 A CA 0.612 52.417 52.037 -0.387 0.000 0.675 50 A CB 0.017 18.512 19.000 -0.841 0.000 0.845 50 A HN 0.174 nan 8.150 nan 0.000 0.455 51 Y N -1.192 119.094 120.300 -0.023 0.000 2.387 51 Y HA 0.457 5.006 4.550 -0.001 0.000 0.330 51 Y C 0.549 176.427 175.900 -0.036 0.000 1.133 51 Y CA -0.956 57.094 58.100 -0.083 0.000 1.152 51 Y CB 1.254 39.642 38.460 -0.119 0.000 1.215 51 Y HN -0.105 nan 8.280 nan 0.000 0.466 52 V N 3.663 123.628 119.914 0.085 0.000 2.681 52 V HA -0.002 4.117 4.120 -0.001 0.000 0.306 52 V C 0.198 176.337 176.094 0.076 0.000 1.077 52 V CA 0.938 63.254 62.300 0.026 0.000 1.224 52 V CB -0.170 31.574 31.823 -0.132 0.000 0.879 52 V HN 0.935 nan 8.190 nan 0.000 0.494 53 S N 4.260 120.025 115.700 0.107 0.000 2.840 53 S HA 0.565 5.034 4.470 -0.001 0.000 0.307 53 S C -0.054 174.637 174.600 0.151 0.000 1.180 53 S CA -0.831 57.438 58.200 0.115 0.000 0.846 53 S CB 1.954 65.208 63.200 0.090 0.000 1.233 53 S HN 0.569 nan 8.310 nan 0.000 0.548 54 N N 0.355 119.124 118.700 0.115 0.000 2.143 54 N HA 0.080 4.820 4.740 -0.001 0.000 0.222 54 N C 1.198 176.727 175.510 0.032 0.000 1.264 54 N CA 0.326 53.438 53.050 0.103 0.000 0.897 54 N CB 0.328 38.862 38.487 0.078 0.000 1.092 54 N HN 0.816 nan 8.380 nan 0.000 0.516 55 E N 0.833 121.053 120.200 0.032 0.000 2.160 55 E HA -0.093 4.257 4.350 -0.001 0.000 0.195 55 E C 0.932 177.478 176.600 -0.090 0.000 0.991 55 E CA 1.120 57.510 56.400 -0.016 0.000 0.810 55 E CB -0.274 29.432 29.700 0.010 0.000 0.742 55 E HN -0.044 nan 8.360 nan 0.000 0.466 56 S N 1.062 116.707 115.700 -0.092 0.000 2.447 56 S HA 0.075 4.545 4.470 -0.001 0.000 0.233 56 S C 1.994 176.124 174.600 -0.784 0.000 1.006 56 S CA 0.753 58.796 58.200 -0.263 0.000 0.957 56 S CB -0.159 62.996 63.200 -0.074 0.000 0.773 56 S HN 0.544 nan 8.310 nan 0.000 0.507 57 A N 1.315 123.641 122.820 -0.824 0.000 2.125 57 A HA 0.016 4.336 4.320 -0.001 0.000 0.219 57 A C 1.878 179.094 177.584 -0.614 0.000 1.156 57 A CA 0.636 51.980 52.037 -1.155 0.000 0.671 57 A CB -0.676 18.047 19.000 -0.463 0.000 0.794 57 A HN 0.542 nan 8.150 nan 0.000 0.459 58 I N -0.658 119.693 120.570 -0.364 0.000 2.399 58 I HA -0.274 3.896 4.170 -0.001 0.000 0.254 58 I C 2.166 178.195 176.117 -0.146 0.000 1.146 58 I CA 1.278 62.467 61.300 -0.186 0.000 1.412 58 I CB -0.063 37.866 38.000 -0.118 0.000 1.076 58 I HN 0.348 nan 8.210 nan 0.000 0.432 59 R N -0.415 119.958 120.500 -0.212 0.000 2.297 59 R HA 0.120 4.459 4.340 -0.001 0.000 0.197 59 R C 0.266 176.669 176.300 0.173 0.000 0.943 59 R CA 0.004 56.087 56.100 -0.028 0.000 1.038 59 R CB -0.021 30.279 30.300 0.001 0.000 0.957 59 R HN 0.246 nan 8.270 nan 0.000 0.484 60 F N 0.080 119.973 119.950 -0.095 0.000 2.375 60 F HA 0.271 4.798 4.527 -0.001 0.000 0.333 60 F C 1.716 177.473 175.800 -0.071 0.000 1.104 60 F CA -1.226 56.711 58.000 -0.106 0.000 1.149 60 F CB 0.928 39.841 39.000 -0.145 0.000 1.190 60 F HN 0.020 nan 8.300 nan 0.000 0.533 61 G N 0.351 109.214 108.800 0.106 0.000 2.529 61 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.234 61 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.234 61 G C -0.129 174.800 174.900 0.048 0.000 1.527 61 G CA -0.519 44.606 45.100 0.042 0.000 1.062 61 G HN 0.534 nan 8.290 nan 0.000 0.558 62 S N 0.522 116.226 115.700 0.007 0.000 3.697 62 S HA 0.263 4.732 4.470 -0.001 0.000 0.207 62 S C 0.657 175.244 174.600 -0.022 0.000 1.459 62 S CA -0.123 58.082 58.200 0.008 0.000 1.122 62 S CB -0.076 63.125 63.200 0.001 0.000 1.311 62 S HN 0.870 nan 8.310 nan 0.000 0.487 63 V N -1.103 118.783 119.914 -0.047 0.000 2.991 63 V HA 0.290 4.410 4.120 -0.001 0.000 0.355 63 V C 1.190 177.216 176.094 -0.114 0.000 1.384 63 V CA -0.073 62.143 62.300 -0.141 0.000 1.171 63 V CB -0.233 31.413 31.823 -0.294 0.000 1.190 63 V HN 0.542 nan 8.190 nan 0.000 0.540 64 S N -1.220 114.514 115.700 0.057 0.000 2.562 64 S HA 0.059 4.528 4.470 -0.001 0.000 0.221 64 S C 0.872 175.490 174.600 0.031 0.000 0.975 64 S CA 0.247 58.542 58.200 0.158 0.000 0.918 64 S CB -0.845 62.468 63.200 0.188 0.000 0.772 64 S HN 0.610 nan 8.310 nan 0.000 0.531 65 C N 2.540 121.836 119.300 -0.007 0.000 2.519 65 C HA 0.218 4.678 4.460 -0.001 0.000 0.402 65 C C 1.424 176.385 174.990 -0.048 0.000 1.475 65 C CA -0.032 58.970 59.018 -0.026 0.000 1.504 65 C CB -2.071 25.664 27.740 -0.009 0.000 2.454 65 C HN 0.824 nan 8.230 nan 0.000 0.615 66 L N 2.299 123.454 121.223 -0.113 0.000 4.232 66 L HA -0.236 4.104 4.340 -0.001 0.000 0.415 66 L C -0.078 176.669 176.870 -0.206 0.000 1.168 66 L CA 0.412 55.195 54.840 -0.096 0.000 0.966 66 L CB -1.612 40.469 42.059 0.037 0.000 2.052 66 L HN 0.827 nan 8.230 nan 0.000 0.887 67 Y N 0.239 120.252 120.300 -0.478 0.000 2.328 67 Y HA 0.599 5.148 4.550 -0.000 0.000 0.337 67 Y C -0.289 175.231 175.900 -0.633 0.000 1.008 67 Y CA -0.497 57.418 58.100 -0.309 0.000 1.129 67 Y CB 0.759 39.225 38.460 0.010 0.000 1.185 67 Y HN 0.013 nan 8.280 nan 0.000 0.476 68 Y N 3.553 123.477 120.300 -0.627 0.000 2.504 68 Y HA 0.283 4.833 4.550 -0.000 0.000 0.344 68 Y C -0.385 175.168 175.900 -0.579 0.000 1.023 68 Y CA -1.462 56.396 58.100 -0.403 0.000 1.020 68 Y CB 1.329 39.673 38.460 -0.194 0.000 1.282 68 Y HN 0.551 nan 8.280 nan 0.000 0.454 69 D N 2.277 122.604 120.400 -0.122 0.000 2.344 69 D HA 0.095 4.734 4.640 -0.001 0.000 0.244 69 D C -0.018 176.298 176.300 0.027 0.000 1.134 69 D CA 0.416 54.401 54.000 -0.025 0.000 0.930 69 D CB 0.640 41.497 40.800 0.095 0.000 1.175 69 D HN 0.692 nan 8.370 nan 0.000 0.437 70 N N 0.412 119.152 118.700 0.066 0.000 2.850 70 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 70 N C 0.921 176.507 175.510 0.127 0.000 1.060 70 N CA 0.546 53.673 53.050 0.129 0.000 0.825 70 N CB -0.879 37.680 38.487 0.121 0.000 1.132 70 N HN 0.476 nan 8.380 nan 0.000 0.564 71 R N -0.573 119.913 120.500 -0.024 0.000 2.062 71 R HA 0.016 4.356 4.340 -0.001 0.000 0.229 71 R C 0.136 176.350 176.300 -0.142 0.000 1.128 71 R CA 0.918 56.914 56.100 -0.172 0.000 0.960 71 R CB -0.098 30.012 30.300 -0.318 0.000 0.855 71 R HN 0.181 nan 8.270 nan 0.000 0.432 72 Y N -0.064 120.263 120.300 0.045 0.000 2.526 72 Y HA -0.106 4.444 4.550 -0.001 0.000 0.330 72 Y C 0.406 176.467 175.900 0.269 0.000 1.156 72 Y CA -0.189 57.960 58.100 0.082 0.000 1.419 72 Y CB 0.160 38.652 38.460 0.054 0.000 1.250 72 Y HN 0.022 nan 8.280 nan 0.000 0.540 73 W N 0.474 121.820 121.300 0.076 0.000 2.848 73 W HA 0.488 5.147 4.660 -0.001 0.000 0.396 73 W C -0.354 176.068 176.519 -0.161 0.000 1.553 73 W CA -1.315 55.987 57.345 -0.073 0.000 1.488 73 W CB 0.261 29.666 29.460 -0.090 0.000 1.732 73 W HN 0.132 nan 8.180 nan 0.000 0.681 74 T N 2.273 116.706 114.554 -0.202 0.000 2.837 74 T HA 0.342 4.691 4.350 -0.001 0.000 0.285 74 T C -0.055 174.430 174.700 -0.359 0.000 0.984 74 T CA -0.590 61.235 62.100 -0.459 0.000 1.049 74 T CB 0.673 68.974 68.868 -0.945 0.000 0.947 74 T HN 0.222 nan 8.240 nan 0.000 0.472 75 M N 4.292 123.845 119.600 -0.078 0.000 2.188 75 M HA 0.190 4.670 4.480 -0.001 0.000 0.354 75 M C -0.421 176.074 176.300 0.325 0.000 1.342 75 M CA -0.489 54.887 55.300 0.127 0.000 1.117 75 M CB 0.483 33.137 32.600 0.090 0.000 1.670 75 M HN 0.708 nan 8.290 nan 0.000 0.466 76 W N 8.996 130.480 121.300 0.308 0.000 2.481 76 W HA 0.183 4.843 4.660 -0.001 0.000 0.320 76 W C -0.166 176.467 176.519 0.190 0.000 1.209 76 W CA -0.117 57.437 57.345 0.349 0.000 1.400 76 W CB 0.353 29.989 29.460 0.293 0.000 1.361 76 W HN 0.917 nan 8.180 nan 0.000 0.456 77 K N 1.748 121.931 120.400 -0.363 0.000 1.979 77 K HA -0.301 4.019 4.320 -0.001 0.000 0.143 77 K C -0.371 176.175 176.600 -0.091 0.000 1.185 77 K CA 1.446 57.531 56.287 -0.337 0.000 0.336 77 K CB -1.391 30.818 32.500 -0.484 0.000 0.680 77 K HN 0.521 nan 8.250 nan 0.000 0.783 78 L N 1.209 122.399 121.223 -0.054 0.000 2.333 78 L HA 0.497 4.836 4.340 -0.001 0.000 0.263 78 L C -2.398 174.429 176.870 -0.073 0.000 1.014 78 L CA -2.305 52.527 54.840 -0.014 0.000 0.820 78 L CB 1.804 43.885 42.059 0.037 0.000 1.352 78 L HN 0.338 nan 8.230 nan 0.000 0.421 79 P HA 0.090 nan 4.420 nan 0.000 0.266 79 P C -0.661 176.289 177.300 -0.584 0.000 1.195 79 P CA 0.191 63.053 63.100 -0.397 0.000 0.768 79 P CB 0.329 31.620 31.700 -0.682 0.000 0.838 80 M N 2.747 122.170 119.600 -0.296 0.000 3.436 80 M HA 0.195 4.675 4.480 -0.001 0.000 0.240 80 M C -0.473 175.761 176.300 -0.110 0.000 1.469 80 M CA -0.102 55.115 55.300 -0.139 0.000 1.622 80 M CB -0.904 31.692 32.600 -0.008 0.000 1.098 80 M HN 0.169 nan 8.290 nan 0.000 0.568 81 F N 1.156 121.161 119.950 0.091 0.000 2.578 81 F HA 0.298 4.825 4.527 -0.001 0.000 0.381 81 F C 1.564 177.402 175.800 0.064 0.000 1.069 81 F CA 0.870 58.917 58.000 0.079 0.000 1.231 81 F CB 0.017 39.051 39.000 0.057 0.000 1.086 81 F HN 0.796 nan 8.300 nan 0.000 0.564 82 G N 1.261 110.204 108.800 0.239 0.000 2.179 82 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 82 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 82 G C 0.132 175.093 174.900 0.102 0.000 0.977 82 G CA -0.251 44.938 45.100 0.148 0.000 0.641 82 G HN 0.947 nan 8.290 nan 0.000 0.533 83 C N 1.133 120.491 119.300 0.096 0.000 2.566 83 C HA 0.720 5.179 4.460 -0.001 0.000 0.393 83 C C 1.621 176.645 174.990 0.056 0.000 1.309 83 C CA -0.114 58.946 59.018 0.069 0.000 1.801 83 C CB -0.353 27.424 27.740 0.063 0.000 2.493 83 C HN 0.487 nan 8.230 nan 0.000 0.575 84 R N 2.232 122.757 120.500 0.043 0.000 2.508 84 R HA 0.211 4.551 4.340 -0.001 0.000 0.300 84 R C -0.658 175.658 176.300 0.026 0.000 0.970 84 R CA -0.178 55.938 56.100 0.027 0.000 1.102 84 R CB 0.167 30.478 30.300 0.018 0.000 1.246 84 R HN 0.684 nan 8.270 nan 0.000 0.539 85 D N 0.700 121.121 120.400 0.035 0.000 2.441 85 D HA 0.198 4.838 4.640 -0.001 0.000 0.231 85 D C -1.872 174.452 176.300 0.041 0.000 1.073 85 D CA -2.599 51.421 54.000 0.034 0.000 0.850 85 D CB 1.876 42.697 40.800 0.035 0.000 1.062 85 D HN -0.200 nan 8.370 nan 0.000 0.524 86 P HA -0.130 nan 4.420 nan 0.000 0.218 86 P C 1.653 178.982 177.300 0.048 0.000 1.148 86 P CA 0.945 64.076 63.100 0.050 0.000 0.822 86 P CB 0.146 31.875 31.700 0.049 0.000 0.784 87 M N -0.990 118.634 119.600 0.040 0.000 2.213 87 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 87 M C 2.176 178.501 176.300 0.041 0.000 1.062 87 M CA 1.575 56.897 55.300 0.037 0.000 1.105 87 M CB -1.612 31.006 32.600 0.030 0.000 1.385 87 M HN 0.110 nan 8.290 nan 0.000 0.417 88 Q N -0.127 119.700 119.800 0.045 0.000 2.119 88 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 88 Q C 2.080 178.117 176.000 0.061 0.000 0.972 88 Q CA 1.338 57.173 55.803 0.053 0.000 0.847 88 Q CB 0.201 28.972 28.738 0.054 0.000 0.903 88 Q HN 0.346 nan 8.270 nan 0.000 0.433 89 V N 0.942 120.892 119.914 0.059 0.000 2.261 89 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 89 V C 2.274 178.398 176.094 0.049 0.000 1.047 89 V CA 1.576 63.912 62.300 0.061 0.000 1.015 89 V CB -0.614 31.247 31.823 0.063 0.000 0.642 89 V HN 0.382 nan 8.190 nan 0.000 0.446 90 L N -0.491 120.759 121.223 0.045 0.000 2.081 90 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 90 L C 2.783 179.664 176.870 0.018 0.000 1.080 90 L CA 1.711 56.570 54.840 0.032 0.000 0.754 90 L CB -0.656 41.423 42.059 0.034 0.000 0.893 90 L HN 0.246 nan 8.230 nan 0.000 0.433 91 R N -0.456 120.063 120.500 0.031 0.000 2.115 91 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 91 R C 2.179 178.501 176.300 0.038 0.000 1.111 91 R CA 0.824 56.943 56.100 0.031 0.000 0.976 91 R CB -0.104 30.222 30.300 0.044 0.000 0.870 91 R HN 0.354 nan 8.270 nan 0.000 0.445 92 E N 0.701 120.937 120.200 0.059 0.000 2.112 92 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 92 E C 2.045 178.593 176.600 -0.086 0.000 0.979 92 E CA 0.728 57.180 56.400 0.088 0.000 0.814 92 E CB -0.031 29.785 29.700 0.193 0.000 0.762 92 E HN 0.353 nan 8.360 nan 0.000 0.460 93 I N 0.602 121.125 120.570 -0.079 0.000 2.163 93 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 93 I C 2.425 178.438 176.117 -0.174 0.000 1.085 93 I CA 0.889 62.106 61.300 -0.138 0.000 1.347 93 I CB -0.452 37.509 38.000 -0.064 0.000 1.044 93 I HN -0.062 nan 8.210 nan 0.000 0.408 94 V N 1.171 121.020 119.914 -0.108 0.000 2.255 94 V HA -0.348 3.772 4.120 -0.001 0.000 0.247 94 V C 2.765 178.768 176.094 -0.151 0.000 1.051 94 V CA 2.214 64.453 62.300 -0.103 0.000 1.018 94 V CB -1.106 30.686 31.823 -0.050 0.000 0.641 94 V HN 0.531 nan 8.190 nan 0.000 0.445 95 A N -1.251 121.493 122.820 -0.126 0.000 1.908 95 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 95 A C 2.417 179.734 177.584 -0.446 0.000 1.181 95 A CA 2.278 54.245 52.037 -0.116 0.000 0.627 95 A CB -1.180 17.891 19.000 0.119 0.000 0.818 95 A HN 0.639 nan 8.150 nan 0.000 0.445 96 C N -0.271 118.499 119.300 -0.882 0.000 2.453 96 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 96 C C 3.226 177.793 174.990 -0.706 0.000 1.262 96 C CA 2.194 60.300 59.018 -1.519 0.000 1.718 96 C CB -1.382 25.440 27.740 -1.531 0.000 2.031 96 C HN 0.752 nan 8.230 nan 0.000 0.480 97 T N -1.148 113.148 114.554 -0.429 0.000 2.915 97 T HA -0.194 4.156 4.350 -0.001 0.000 0.269 97 T C 1.857 176.430 174.700 -0.211 0.000 1.071 97 T CA 1.797 63.746 62.100 -0.250 0.000 1.132 97 T CB -0.493 68.267 68.868 -0.180 0.000 0.878 97 T HN 0.732 nan 8.240 nan 0.000 0.479 98 K N 1.352 121.616 120.400 -0.227 0.000 2.062 98 K HA 0.169 4.488 4.320 -0.001 0.000 0.205 98 K C 2.584 179.052 176.600 -0.219 0.000 1.051 98 K CA 0.979 57.160 56.287 -0.177 0.000 0.941 98 K CB -0.531 31.889 32.500 -0.133 0.000 0.719 98 K HN 0.384 nan 8.250 nan 0.000 0.440 99 A N 0.237 122.875 122.820 -0.302 0.000 1.929 99 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 99 A C 0.508 177.631 177.584 -0.768 0.000 1.176 99 A CA 0.827 52.589 52.037 -0.459 0.000 0.628 99 A CB -0.112 18.685 19.000 -0.338 0.000 0.816 99 A HN 0.289 nan 8.150 nan 0.000 0.444 100 F N -0.409 119.375 119.950 -0.276 0.000 2.531 100 F HA 0.318 4.844 4.527 -0.001 0.000 0.333 100 F C -1.765 173.915 175.800 -0.199 0.000 1.292 100 F CA -1.836 56.019 58.000 -0.241 0.000 1.184 100 F CB 1.529 40.303 39.000 -0.378 0.000 1.426 100 F HN 0.083 nan 8.300 nan 0.000 0.559 101 P HA -0.080 nan 4.420 nan 0.000 0.229 101 P C 0.345 177.606 177.300 -0.065 0.000 1.160 101 P CA 1.215 64.269 63.100 -0.075 0.000 0.777 101 P CB 0.451 32.101 31.700 -0.083 0.000 0.814 102 D N -0.659 119.724 120.400 -0.028 0.000 2.402 102 D HA 0.250 4.889 4.640 -0.001 0.000 0.216 102 D C 0.704 176.967 176.300 -0.062 0.000 1.128 102 D CA 0.014 53.987 54.000 -0.044 0.000 0.833 102 D CB 0.681 41.477 40.800 -0.006 0.000 0.971 102 D HN 0.123 nan 8.370 nan 0.000 0.503 103 A N 0.099 122.892 122.820 -0.046 0.000 2.294 103 A HA 0.526 4.846 4.320 -0.001 0.000 0.330 103 A C -0.821 176.666 177.584 -0.161 0.000 1.133 103 A CA -0.506 51.505 52.037 -0.043 0.000 0.836 103 A CB 0.785 19.819 19.000 0.057 0.000 1.190 103 A HN -0.016 nan 8.150 nan 0.000 0.492 104 Y N 0.109 120.281 120.300 -0.213 0.000 2.319 104 Y HA 0.436 4.986 4.550 -0.001 0.000 0.328 104 Y C 0.230 176.067 175.900 -0.105 0.000 1.133 104 Y CA 0.460 58.415 58.100 -0.243 0.000 1.265 104 Y CB 1.289 39.499 38.460 -0.416 0.000 1.218 104 Y HN 0.322 nan 8.280 nan 0.000 0.508 105 V N 4.705 124.728 119.914 0.182 0.000 2.686 105 V HA 0.551 4.671 4.120 -0.001 0.000 0.306 105 V C -0.755 175.472 176.094 0.221 0.000 1.065 105 V CA -1.156 61.283 62.300 0.232 0.000 0.894 105 V CB 1.943 33.792 31.823 0.043 0.000 1.004 105 V HN 0.783 nan 8.190 nan 0.000 0.424 106 R N 3.771 124.419 120.500 0.246 0.000 2.750 106 R HA 0.853 5.193 4.340 -0.001 0.000 0.281 106 R C -1.643 174.576 176.300 -0.135 0.000 0.972 106 R CA -0.888 55.207 56.100 -0.007 0.000 0.912 106 R CB 2.312 32.545 30.300 -0.111 0.000 1.187 106 R HN 0.524 nan 8.270 nan 0.000 0.464 107 L N 3.325 124.322 121.223 -0.377 0.000 2.275 107 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 107 L C -0.517 176.077 176.870 -0.459 0.000 1.046 107 L CA -0.428 54.160 54.840 -0.420 0.000 0.805 107 L CB 1.673 43.383 42.059 -0.580 0.000 1.193 107 L HN 0.669 nan 8.230 nan 0.000 0.426 108 V N 2.363 122.077 119.914 -0.334 0.000 3.155 108 V HA 1.077 5.196 4.120 -0.001 0.000 0.313 108 V C -0.611 175.222 176.094 -0.434 0.000 1.162 108 V CA -0.178 61.875 62.300 -0.412 0.000 1.048 108 V CB 1.490 33.020 31.823 -0.487 0.000 1.092 108 V HN 1.172 nan 8.190 nan 0.000 0.447 109 A N 1.149 123.638 122.820 -0.551 0.000 2.549 109 A HA 0.904 5.224 4.320 -0.001 0.000 0.297 109 A C -1.527 175.673 177.584 -0.639 0.000 1.061 109 A CA -0.449 51.316 52.037 -0.453 0.000 0.690 109 A CB 1.485 20.431 19.000 -0.089 0.000 1.287 109 A HN 0.868 nan 8.150 nan 0.000 0.402 110 F N 0.938 120.858 119.950 -0.051 0.000 2.480 110 F HA 0.514 5.040 4.527 -0.001 0.000 0.329 110 F C 0.170 175.943 175.800 -0.045 0.000 1.091 110 F CA -0.554 57.404 58.000 -0.071 0.000 0.972 110 F CB 1.900 40.903 39.000 0.005 0.000 1.150 110 F HN 0.536 nan 8.300 nan 0.000 0.467 111 D N 1.957 122.404 120.400 0.079 0.000 2.349 111 D HA 0.097 4.737 4.640 -0.001 0.000 0.232 111 D C 0.512 176.912 176.300 0.167 0.000 1.071 111 D CA -0.303 53.773 54.000 0.128 0.000 0.832 111 D CB 0.814 41.594 40.800 -0.033 0.000 1.086 111 D HN 0.604 nan 8.370 nan 0.000 0.504 112 N N 3.360 122.178 118.700 0.197 0.000 2.463 112 N HA -0.119 4.621 4.740 -0.001 0.000 0.181 112 N C 0.801 176.369 175.510 0.095 0.000 1.078 112 N CA 0.544 53.676 53.050 0.137 0.000 0.902 112 N CB 0.216 38.790 38.487 0.144 0.000 0.970 112 N HN 0.396 nan 8.380 nan 0.000 0.451 113 Q N 1.047 120.911 119.800 0.108 0.000 2.062 113 Q HA 0.091 4.431 4.340 -0.001 0.000 0.196 113 Q C 1.409 177.448 176.000 0.064 0.000 0.967 113 Q CA 1.002 56.853 55.803 0.081 0.000 0.832 113 Q CB -0.033 28.761 28.738 0.093 0.000 0.899 113 Q HN 0.496 nan 8.270 nan 0.000 0.442 114 K N 0.826 121.267 120.400 0.068 0.000 2.366 114 K HA -0.045 4.274 4.320 -0.001 0.000 0.198 114 K C 0.305 176.926 176.600 0.035 0.000 1.044 114 K CA -0.022 56.291 56.287 0.043 0.000 0.973 114 K CB 0.111 32.630 32.500 0.031 0.000 0.767 114 K HN 0.172 nan 8.250 nan 0.000 0.475 115 Q N 0.985 120.814 119.800 0.048 0.000 2.448 115 Q HA -0.201 4.139 4.340 -0.001 0.000 0.356 115 Q C -1.608 174.418 176.000 0.044 0.000 1.430 115 Q CA 0.098 55.926 55.803 0.042 0.000 1.011 115 Q CB -0.902 27.848 28.738 0.020 0.000 1.203 115 Q HN 0.114 nan 8.270 nan 0.000 0.351 116 V N 1.322 121.277 119.914 0.068 0.000 3.120 116 V HA 0.317 4.437 4.120 -0.001 0.000 0.303 116 V C -0.941 175.224 176.094 0.118 0.000 1.238 116 V CA -0.546 61.796 62.300 0.070 0.000 1.008 116 V CB 2.198 34.022 31.823 0.002 0.000 1.064 116 V HN 0.527 nan 8.190 nan 0.000 0.434 117 Q N 2.352 122.234 119.800 0.137 0.000 2.311 117 Q HA 0.231 4.570 4.340 -0.001 0.000 0.272 117 Q C -0.002 175.866 176.000 -0.220 0.000 1.012 117 Q CA 0.461 56.229 55.803 -0.059 0.000 0.891 117 Q CB 1.064 29.736 28.738 -0.110 0.000 1.201 117 Q HN 0.730 nan 8.270 nan 0.000 0.391 118 I N 3.903 124.237 120.570 -0.393 0.000 4.181 118 I HA 0.167 4.337 4.170 -0.001 0.000 0.331 118 I C -0.634 175.230 176.117 -0.422 0.000 1.312 118 I CA 0.126 61.114 61.300 -0.520 0.000 1.146 118 I CB 0.705 38.084 38.000 -1.034 0.000 1.074 118 I HN 0.803 nan 8.210 nan 0.000 0.402 119 M N -1.493 117.911 119.600 -0.327 0.000 2.895 119 M HA 0.779 5.259 4.480 -0.001 0.000 0.271 119 M C -0.810 175.385 176.300 -0.175 0.000 1.174 119 M CA -0.372 54.831 55.300 -0.162 0.000 0.816 119 M CB 1.400 34.010 32.600 0.016 0.000 1.647 119 M HN -0.193 nan 8.290 nan 0.000 0.506 120 G N 1.118 109.877 108.800 -0.068 0.000 2.433 120 G HA2 0.582 4.541 3.960 -0.001 0.000 0.306 120 G HA3 0.582 4.541 3.960 -0.001 0.000 0.306 120 G C -1.962 172.950 174.900 0.019 0.000 1.627 120 G CA -0.479 44.529 45.100 -0.154 0.000 0.893 120 G HN 1.847 nan 8.290 nan 0.000 0.648 121 F N 0.128 120.053 119.950 -0.042 0.000 2.693 121 F HA 0.785 5.312 4.527 -0.001 0.000 0.309 121 F C -1.249 174.579 175.800 0.047 0.000 1.129 121 F CA -1.677 56.343 58.000 0.033 0.000 0.948 121 F CB 1.271 40.388 39.000 0.195 0.000 1.315 121 F HN 0.546 nan 8.300 nan 0.000 0.447 122 L N 2.628 123.994 121.223 0.238 0.000 2.410 122 L HA 0.458 4.798 4.340 -0.001 0.000 0.273 122 L C 0.697 177.661 176.870 0.157 0.000 1.152 122 L CA 0.193 55.090 54.840 0.096 0.000 0.855 122 L CB 1.540 43.579 42.059 -0.032 0.000 1.129 122 L HN 0.801 nan 8.230 nan 0.000 0.463 123 V N 1.053 120.995 119.914 0.046 0.000 3.635 123 V HA 0.346 4.465 4.120 -0.001 0.000 0.266 123 V C 0.216 176.301 176.094 -0.015 0.000 1.316 123 V CA 0.125 62.460 62.300 0.057 0.000 1.060 123 V CB -0.250 31.583 31.823 0.017 0.000 0.820 123 V HN 0.843 nan 8.190 nan 0.000 0.447 124 Q N 1.497 121.263 119.800 -0.058 0.000 2.309 124 Q HA 0.560 4.899 4.340 -0.001 0.000 0.273 124 Q C -1.092 174.768 176.000 -0.234 0.000 1.040 124 Q CA -0.773 54.952 55.803 -0.129 0.000 0.834 124 Q CB 2.710 31.375 28.738 -0.122 0.000 1.345 124 Q HN 0.681 nan 8.270 nan 0.000 0.414 125 R N 2.952 123.241 120.500 -0.351 0.000 2.750 125 R HA 0.687 5.026 4.340 -0.001 0.000 0.281 125 R C -2.647 173.330 176.300 -0.537 0.000 0.972 125 R CA -1.664 54.036 56.100 -0.665 0.000 0.912 125 R CB 1.681 31.611 30.300 -0.616 0.000 1.187 125 R HN 0.360 nan 8.270 nan 0.000 0.464 126 P HA 0.036 nan 4.420 nan 0.000 0.269 126 P C -0.575 176.616 177.300 -0.182 0.000 1.209 126 P CA -0.167 62.732 63.100 -0.336 0.000 0.776 126 P CB 0.845 32.363 31.700 -0.304 0.000 0.876 127 K N 0.432 120.774 120.400 -0.096 0.000 2.362 127 K HA -0.059 4.260 4.320 -0.001 0.000 0.200 127 K C 1.618 178.229 176.600 0.018 0.000 1.046 127 K CA 1.626 57.898 56.287 -0.025 0.000 0.952 127 K CB -0.359 32.127 32.500 -0.023 0.000 0.753 127 K HN 0.624 nan 8.250 nan 0.000 0.466 128 T N -1.804 112.754 114.554 0.007 0.000 3.100 128 T HA 0.201 4.551 4.350 -0.001 0.000 0.253 128 T C 0.770 175.522 174.700 0.086 0.000 1.118 128 T CA -0.173 61.950 62.100 0.038 0.000 1.058 128 T CB 0.072 68.956 68.868 0.028 0.000 0.953 128 T HN 0.054 nan 8.240 nan 0.000 0.515 129 A N 1.977 124.865 122.820 0.112 0.000 2.522 129 A HA 0.396 4.716 4.320 -0.001 0.000 0.256 129 A C 1.132 178.897 177.584 0.302 0.000 1.086 129 A CA -0.445 51.733 52.037 0.236 0.000 0.763 129 A CB 0.103 19.255 19.000 0.253 0.000 1.024 129 A HN 0.400 nan 8.150 nan 0.000 0.502 130 R N 1.700 122.332 120.500 0.220 0.000 2.535 130 R HA 0.046 4.386 4.340 -0.001 0.000 0.323 130 R C -0.580 175.762 176.300 0.069 0.000 0.979 130 R CA 0.428 56.579 56.100 0.085 0.000 1.120 130 R CB 0.534 30.857 30.300 0.038 0.000 1.306 130 R HN 0.879 nan 8.270 nan 0.000 0.540 131 D N 0.312 120.844 120.400 0.221 0.000 2.388 131 D HA 0.010 4.649 4.640 -0.001 0.000 0.221 131 D C 0.281 176.729 176.300 0.246 0.000 1.133 131 D CA -0.362 53.746 54.000 0.180 0.000 0.831 131 D CB -0.405 40.508 40.800 0.189 0.000 0.962 131 D HN 0.159 nan 8.370 nan 0.000 0.502 132 F N -1.116 118.882 119.950 0.079 0.000 2.588 132 F HA 0.697 5.223 4.527 -0.001 0.000 0.314 132 F C -0.803 174.998 175.800 0.002 0.000 1.069 132 F CA -1.177 56.862 58.000 0.065 0.000 0.931 132 F CB 1.428 40.511 39.000 0.139 0.000 1.260 132 F HN -0.362 nan 8.300 nan 0.000 0.465 133 Q N 2.973 122.721 119.800 -0.087 0.000 2.274 133 Q HA 0.465 4.805 4.340 -0.001 0.000 0.260 133 Q C -2.633 173.332 176.000 -0.058 0.000 0.974 133 Q CA -2.121 53.550 55.803 -0.220 0.000 0.876 133 Q CB 1.954 30.565 28.738 -0.212 0.000 1.297 133 Q HN 0.467 nan 8.270 nan 0.000 0.446 134 P HA 0.051 nan 4.420 nan 0.000 0.272 134 P C 0.122 177.412 177.300 -0.016 0.000 1.223 134 P CA 0.121 63.231 63.100 0.017 0.000 0.784 134 P CB 0.672 32.360 31.700 -0.020 0.000 0.923 135 A N 3.639 126.475 122.820 0.025 0.000 1.929 135 A HA -0.281 4.039 4.320 -0.001 0.000 0.221 135 A C 1.714 179.287 177.584 -0.019 0.000 1.211 135 A CA 2.426 54.473 52.037 0.017 0.000 0.657 135 A CB -1.524 17.507 19.000 0.051 0.000 0.827 135 A HN 0.785 nan 8.150 nan 0.000 0.462 136 N N -1.419 117.269 118.700 -0.021 0.000 2.461 136 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 136 N C 0.740 176.209 175.510 -0.068 0.000 1.134 136 N CA 0.667 53.699 53.050 -0.029 0.000 0.878 136 N CB -0.004 38.474 38.487 -0.015 0.000 0.972 136 N HN 0.478 nan 8.380 nan 0.000 0.456 137 K N 0.422 120.758 120.400 -0.107 0.000 2.399 137 K HA 0.222 4.542 4.320 -0.001 0.000 0.204 137 K C 1.171 177.629 176.600 -0.238 0.000 1.023 137 K CA -0.245 55.954 56.287 -0.146 0.000 1.127 137 K CB 0.608 33.023 32.500 -0.141 0.000 0.856 137 K HN 0.097 nan 8.250 nan 0.000 0.514 138 R N 0.904 121.217 120.500 -0.313 0.000 2.090 138 R HA -0.028 4.312 4.340 -0.001 0.000 0.228 138 R C 0.903 176.754 176.300 -0.748 0.000 1.110 138 R CA 0.976 56.685 56.100 -0.651 0.000 0.973 138 R CB 0.261 30.075 30.300 -0.810 0.000 0.869 138 R HN 0.070 nan 8.270 nan 0.000 0.440 139 S N -0.777 114.711 115.700 -0.353 0.000 2.607 139 S HA 0.635 5.104 4.470 -0.001 0.000 0.303 139 S C -0.188 174.363 174.600 -0.082 0.000 1.086 139 S CA -0.906 57.209 58.200 -0.142 0.000 0.995 139 S CB 2.163 65.414 63.200 0.085 0.000 1.084 139 S HN 0.012 nan 8.310 nan 0.000 0.507 140 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 -0.043 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556