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_N 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 0.077 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.610 121.583 119.914 0.098 0.000 2.370 3 V HA 0.325 4.446 4.120 0.002 0.000 0.283 3 V C -0.581 175.610 176.094 0.162 0.000 1.023 3 V CA -0.383 61.990 62.300 0.122 0.000 0.857 3 V CB 1.732 33.597 31.823 0.070 0.000 0.985 3 V HN 0.836 nan 8.190 nan 0.000 0.443 4 W N 4.255 125.566 121.300 0.019 0.000 2.381 4 W HA 0.107 4.768 4.660 0.001 0.000 0.321 4 W C 0.534 177.061 176.519 0.014 0.000 1.407 4 W CA 0.231 57.590 57.345 0.023 0.000 1.274 4 W CB 1.099 30.582 29.460 0.040 0.000 1.310 4 W HN 0.595 nan 8.180 nan 0.000 0.551 5 T N 8.038 122.401 114.554 -0.318 0.000 2.814 5 T HA 0.128 4.479 4.350 0.002 0.000 0.297 5 T C -0.891 173.731 174.700 -0.130 0.000 0.956 5 T CA -1.396 60.587 62.100 -0.195 0.000 1.123 5 T CB 1.288 70.017 68.868 -0.232 0.000 0.902 5 T HN 0.381 nan 8.240 nan 0.000 0.528 6 P HA 0.125 nan 4.420 nan 0.000 0.245 6 P C -0.096 177.191 177.300 -0.022 0.000 1.206 6 P CA 0.073 63.183 63.100 0.018 0.000 0.781 6 P CB 0.222 31.944 31.700 0.038 0.000 0.994 7 V N 1.348 121.229 119.914 -0.055 0.000 2.407 7 V HA 0.195 4.316 4.120 0.002 0.000 0.278 7 V C 0.509 176.559 176.094 -0.074 0.000 1.037 7 V CA -0.571 61.696 62.300 -0.055 0.000 0.900 7 V CB -0.265 31.526 31.823 -0.054 0.000 0.983 7 V HN 0.149 nan 8.190 nan 0.000 0.459 8 N N 3.496 122.164 118.700 -0.053 0.000 2.714 8 N HA -0.243 4.498 4.740 0.002 0.000 0.252 8 N C 0.346 175.828 175.510 -0.047 0.000 1.014 8 N CA 0.897 53.920 53.050 -0.044 0.000 0.735 8 N CB -0.827 37.624 38.487 -0.060 0.000 0.924 8 N HN 0.870 nan 8.380 nan 0.000 0.540 9 N N 0.116 118.792 118.700 -0.040 0.000 2.553 9 N HA 0.045 4.786 4.740 0.002 0.000 0.298 9 N C -0.783 174.747 175.510 0.033 0.000 1.596 9 N CA -0.387 52.637 53.050 -0.043 0.000 0.910 9 N CB 0.359 38.758 38.487 -0.147 0.000 1.336 9 N HN 0.138 nan 8.380 nan 0.000 0.497 10 K N 0.792 121.235 120.400 0.071 0.000 2.258 10 K HA 0.223 4.544 4.320 0.002 0.000 0.264 10 K C 0.214 176.936 176.600 0.203 0.000 1.007 10 K CA 0.124 56.447 56.287 0.059 0.000 0.941 10 K CB 1.048 33.483 32.500 -0.107 0.000 0.966 10 K HN 0.192 nan 8.250 nan 0.000 0.480 11 M N 0.944 120.655 119.600 0.184 0.000 2.819 11 M HA 0.382 4.863 4.480 0.002 0.000 0.300 11 M C -0.298 176.149 176.300 0.245 0.000 1.237 11 M CA -0.525 54.918 55.300 0.239 0.000 0.813 11 M CB 0.661 33.384 32.600 0.204 0.000 1.755 11 M HN 0.511 nan 8.290 nan 0.000 0.484 12 F N 0.554 120.615 119.950 0.184 0.000 2.605 12 F HA 0.215 4.744 4.527 0.003 0.000 0.391 12 F C 0.314 176.155 175.800 0.069 0.000 1.429 12 F CA 0.006 58.078 58.000 0.120 0.000 1.138 12 F CB 0.497 39.561 39.000 0.107 0.000 1.198 12 F HN 0.539 nan 8.300 nan 0.000 0.516 13 E N -1.010 119.275 120.200 0.141 0.000 3.295 13 E HA -0.247 4.105 4.350 0.002 0.000 0.276 13 E C 0.026 176.676 176.600 0.084 0.000 1.444 13 E CA 1.207 57.645 56.400 0.063 0.000 1.960 13 E CB -1.133 28.542 29.700 -0.042 0.000 1.995 13 E HN 0.173 nan 8.360 nan 0.000 0.507 14 T N 1.104 115.626 114.554 -0.053 0.000 2.822 14 T HA 0.208 4.559 4.350 0.002 0.000 0.288 14 T C 0.945 175.554 174.700 -0.151 0.000 0.991 14 T CA 1.280 63.221 62.100 -0.264 0.000 1.176 14 T CB -0.581 67.988 68.868 -0.500 0.000 0.951 14 T HN 0.450 nan 8.240 nan 0.000 0.526 15 F N 0.035 120.050 119.950 0.108 0.000 2.544 15 F HA -0.316 4.213 4.527 0.002 0.000 0.389 15 F C 2.034 177.923 175.800 0.149 0.000 0.588 15 F CA 0.461 58.509 58.000 0.081 0.000 1.461 15 F CB -2.182 36.797 39.000 -0.036 0.000 1.995 15 F HN 0.666 nan 8.300 nan 0.000 0.282 16 S N -0.856 115.067 115.700 0.370 0.000 2.515 16 S HA -0.107 4.364 4.470 0.002 0.000 0.231 16 S C 0.989 175.742 174.600 0.256 0.000 0.987 16 S CA 1.126 59.513 58.200 0.312 0.000 0.936 16 S CB -0.414 62.975 63.200 0.315 0.000 0.766 16 S HN 0.525 nan 8.310 nan 0.000 0.528 17 Y N 1.405 121.825 120.300 0.199 0.000 2.466 17 Y HA 0.486 5.037 4.550 0.002 0.000 0.272 17 Y C 0.876 176.879 175.900 0.172 0.000 1.169 17 Y CA -0.577 57.645 58.100 0.202 0.000 1.285 17 Y CB -0.082 38.475 38.460 0.163 0.000 1.078 17 Y HN 0.226 nan 8.280 nan 0.000 0.523 18 L N 0.605 121.988 121.223 0.267 0.000 2.387 18 L HA 0.390 4.731 4.340 0.002 0.000 0.266 18 L C -1.969 174.966 176.870 0.109 0.000 1.059 18 L CA -2.277 52.660 54.840 0.163 0.000 0.801 18 L CB 0.501 42.630 42.059 0.116 0.000 1.223 18 L HN -0.139 nan 8.230 nan 0.000 0.456 19 P HA 0.101 nan 4.420 nan 0.000 0.268 19 P C -2.479 174.839 177.300 0.029 0.000 1.208 19 P CA -0.737 62.390 63.100 0.045 0.000 0.777 19 P CB -0.454 31.258 31.700 0.020 0.000 0.875 20 P HA 0.053 nan 4.420 nan 0.000 0.267 20 P C -0.302 176.991 177.300 -0.012 0.000 1.200 20 P CA 0.229 63.344 63.100 0.025 0.000 0.772 20 P CB 0.294 32.013 31.700 0.032 0.000 0.855 21 L N 2.298 123.504 121.223 -0.028 0.000 2.410 21 L HA 0.125 4.466 4.340 0.002 0.000 0.273 21 L C 1.508 178.354 176.870 -0.039 0.000 1.144 21 L CA -0.222 54.572 54.840 -0.076 0.000 0.863 21 L CB 0.037 42.021 42.059 -0.124 0.000 1.140 21 L HN 0.514 nan 8.230 nan 0.000 0.463 22 T N -1.646 112.878 114.554 -0.050 0.000 2.701 22 T HA 0.014 4.365 4.350 0.002 0.000 0.303 22 T C 0.867 175.555 174.700 -0.021 0.000 1.030 22 T CA -0.646 61.435 62.100 -0.030 0.000 1.010 22 T CB 0.965 69.813 68.868 -0.034 0.000 1.007 22 T HN 0.529 nan 8.240 nan 0.000 0.532 23 D N -0.353 120.041 120.400 -0.010 0.000 2.183 23 D HA -0.080 4.561 4.640 0.002 0.000 0.203 23 D C 1.839 178.138 176.300 -0.001 0.000 0.969 23 D CA 1.013 55.014 54.000 0.002 0.000 0.842 23 D CB -0.033 40.767 40.800 0.001 0.000 0.957 23 D HN 0.818 nan 8.370 nan 0.000 0.484 24 E N 0.721 120.912 120.200 -0.015 0.000 2.150 24 E HA -0.155 4.196 4.350 0.002 0.000 0.193 24 E C 1.890 178.468 176.600 -0.036 0.000 0.985 24 E CA 0.654 57.042 56.400 -0.019 0.000 0.814 24 E CB 0.223 29.909 29.700 -0.023 0.000 0.752 24 E HN 0.279 nan 8.360 nan 0.000 0.466 25 Q N 0.018 119.781 119.800 -0.062 0.000 2.123 25 Q HA -0.086 4.255 4.340 0.002 0.000 0.199 25 Q C 2.248 178.176 176.000 -0.120 0.000 0.966 25 Q CA 1.053 56.785 55.803 -0.119 0.000 0.845 25 Q CB 0.080 28.717 28.738 -0.167 0.000 0.907 25 Q HN 0.367 nan 8.270 nan 0.000 0.439 26 I N 0.613 121.156 120.570 -0.044 0.000 2.252 26 I HA -0.268 3.903 4.170 0.002 0.000 0.245 26 I C 2.430 178.606 176.117 0.100 0.000 1.102 26 I CA 0.900 62.240 61.300 0.066 0.000 1.385 26 I CB -0.411 37.676 38.000 0.145 0.000 1.064 26 I HN 0.154 nan 8.210 nan 0.000 0.414 27 A N 0.920 123.774 122.820 0.056 0.000 1.917 27 A HA -0.253 4.069 4.320 0.002 0.000 0.219 27 A C 2.555 180.174 177.584 0.058 0.000 1.182 27 A CA 2.138 54.209 52.037 0.057 0.000 0.633 27 A CB -0.954 18.065 19.000 0.031 0.000 0.819 27 A HN 0.449 nan 8.150 nan 0.000 0.448 28 A N -1.295 121.538 122.820 0.022 0.000 1.940 28 A HA -0.204 4.118 4.320 0.002 0.000 0.219 28 A C 2.121 179.746 177.584 0.069 0.000 1.176 28 A CA 1.743 53.790 52.037 0.017 0.000 0.631 28 A CB -0.441 18.532 19.000 -0.044 0.000 0.814 28 A HN 0.537 nan 8.150 nan 0.000 0.446 29 Q N -0.395 119.447 119.800 0.071 0.000 2.123 29 Q HA -0.066 4.276 4.340 0.002 0.000 0.199 29 Q C 2.342 178.530 176.000 0.314 0.000 0.966 29 Q CA 1.456 57.373 55.803 0.190 0.000 0.845 29 Q CB -0.734 28.080 28.738 0.126 0.000 0.907 29 Q HN 0.504 nan 8.270 nan 0.000 0.439 30 V N 1.901 121.964 119.914 0.247 0.000 2.343 30 V HA -0.241 3.880 4.120 0.002 0.000 0.247 30 V C 1.725 177.913 176.094 0.157 0.000 1.051 30 V CA 1.986 64.405 62.300 0.198 0.000 1.036 30 V CB -0.585 31.324 31.823 0.142 0.000 0.654 30 V HN 0.218 nan 8.190 nan 0.000 0.451 31 D N -0.955 119.526 120.400 0.135 0.000 2.123 31 D HA -0.219 4.422 4.640 0.002 0.000 0.196 31 D C 1.935 178.311 176.300 0.127 0.000 0.992 31 D CA 1.535 55.597 54.000 0.104 0.000 0.833 31 D CB -0.338 40.512 40.800 0.084 0.000 0.954 31 D HN 0.568 nan 8.370 nan 0.000 0.455 32 Y N 1.109 121.441 120.300 0.054 0.000 2.224 32 Y HA -0.135 4.416 4.550 0.002 0.000 0.289 32 Y C 2.140 178.070 175.900 0.051 0.000 1.146 32 Y CA 1.033 59.165 58.100 0.054 0.000 1.182 32 Y CB -0.369 38.164 38.460 0.121 0.000 0.983 32 Y HN -0.053 nan 8.280 nan 0.000 0.524 33 I N -1.374 119.279 120.570 0.139 0.000 2.179 33 I HA -0.311 3.860 4.170 0.002 0.000 0.242 33 I C 2.220 178.301 176.117 -0.060 0.000 1.088 33 I CA 1.337 62.720 61.300 0.137 0.000 1.357 33 I CB -0.565 37.578 38.000 0.239 0.000 1.051 33 I HN 0.034 nan 8.210 nan 0.000 0.409 34 V N 0.918 120.815 119.914 -0.029 0.000 2.307 34 V HA -0.244 3.877 4.120 0.002 0.000 0.245 34 V C 2.698 178.705 176.094 -0.145 0.000 1.045 34 V CA 1.860 64.129 62.300 -0.053 0.000 1.024 34 V CB -0.980 30.842 31.823 -0.001 0.000 0.651 34 V HN 0.488 nan 8.190 nan 0.000 0.449 35 A N 0.172 122.892 122.820 -0.167 0.000 1.978 35 A HA -0.218 4.104 4.320 0.002 0.000 0.220 35 A C 1.928 179.297 177.584 -0.358 0.000 1.170 35 A CA 1.933 53.850 52.037 -0.200 0.000 0.636 35 A CB -0.531 18.388 19.000 -0.135 0.000 0.810 35 A HN 0.622 nan 8.150 nan 0.000 0.448 36 N N -1.024 117.291 118.700 -0.641 0.000 2.336 36 N HA 0.115 4.856 4.740 0.002 0.000 0.189 36 N C 1.026 176.018 175.510 -0.863 0.000 1.113 36 N CA 0.863 53.305 53.050 -1.013 0.000 0.858 36 N CB 0.358 37.580 38.487 -2.108 0.000 0.970 36 N HN 0.601 nan 8.380 nan 0.000 0.471 37 G N 0.773 109.290 108.800 -0.471 0.000 2.198 37 G HA2 -0.215 3.746 3.960 0.002 0.000 0.260 37 G HA3 -0.215 3.746 3.960 0.002 0.000 0.260 37 G C -0.253 174.621 174.900 -0.043 0.000 1.025 37 G CA -0.138 44.839 45.100 -0.205 0.000 0.769 37 G HN 0.216 nan 8.290 nan 0.000 0.507 38 W N -0.566 120.725 121.300 -0.014 0.000 2.253 38 W HA 0.663 5.325 4.660 0.003 0.000 0.348 38 W C 0.788 177.327 176.519 0.033 0.000 1.229 38 W CA -1.645 55.706 57.345 0.010 0.000 1.335 38 W CB 0.274 29.716 29.460 -0.030 0.000 1.165 38 W HN 0.066 nan 8.180 nan 0.000 0.631 39 I N 4.331 125.091 120.570 0.318 0.000 2.297 39 I HA 0.141 4.312 4.170 0.002 0.000 0.291 39 I C -1.964 174.217 176.117 0.107 0.000 1.033 39 I CA -1.886 59.528 61.300 0.191 0.000 1.253 39 I CB 0.533 38.665 38.000 0.219 0.000 1.396 39 I HN -0.173 nan 8.210 nan 0.000 0.476 40 P HA 0.174 nan 4.420 nan 0.000 0.275 40 P C -0.788 176.512 177.300 -0.000 0.000 1.228 40 P CA -0.397 62.710 63.100 0.011 0.000 0.786 40 P CB 1.071 32.794 31.700 0.038 0.000 0.927 41 C N 3.592 122.880 119.300 -0.020 0.000 3.082 41 C HA 0.617 5.079 4.460 0.002 0.000 0.324 41 C C -1.416 173.610 174.990 0.060 0.000 1.210 41 C CA -0.540 58.518 59.018 0.066 0.000 1.366 41 C CB 0.379 28.238 27.740 0.199 0.000 1.756 41 C HN 0.457 nan 8.230 nan 0.000 0.485 42 L N 3.721 125.053 121.223 0.181 0.000 2.334 42 L HA 0.690 5.031 4.340 0.002 0.000 0.276 42 L C -0.191 176.871 176.870 0.320 0.000 1.014 42 L CA -0.109 54.849 54.840 0.196 0.000 0.815 42 L CB 1.646 43.817 42.059 0.187 0.000 1.268 42 L HN 0.665 nan 8.230 nan 0.000 0.428 43 E N 2.366 122.747 120.200 0.301 0.000 2.317 43 E HA 0.626 4.978 4.350 0.002 0.000 0.270 43 E C -1.559 175.377 176.600 0.560 0.000 0.885 43 E CA -0.659 55.972 56.400 0.384 0.000 0.760 43 E CB 2.852 32.725 29.700 0.289 0.000 1.227 43 E HN 0.378 nan 8.360 nan 0.000 0.434 44 F N -0.560 119.561 119.950 0.286 0.000 2.626 44 F HA 0.921 5.449 4.527 0.002 0.000 0.311 44 F C -1.346 174.244 175.800 -0.351 0.000 1.088 44 F CA -1.104 56.902 58.000 0.010 0.000 0.949 44 F CB 1.540 40.453 39.000 -0.144 0.000 1.322 44 F HN 0.490 nan 8.300 nan 0.000 0.461 45 A N 1.327 123.776 122.820 -0.619 0.000 2.517 45 A HA 0.556 4.878 4.320 0.002 0.000 0.297 45 A C -1.005 176.365 177.584 -0.357 0.000 1.050 45 A CA -0.811 50.761 52.037 -0.775 0.000 0.694 45 A CB 1.170 19.206 19.000 -1.608 0.000 1.277 45 A HN 1.012 nan 8.150 nan 0.000 0.400 46 E N 1.628 121.712 120.200 -0.194 0.000 2.422 46 E HA 0.411 4.763 4.350 0.002 0.000 0.260 46 E C 1.165 177.764 176.600 -0.002 0.000 1.108 46 E CA -0.031 56.342 56.400 -0.044 0.000 0.943 46 E CB 0.759 30.455 29.700 -0.007 0.000 0.961 46 E HN 0.919 nan 8.360 nan 0.000 0.443 47 A N 2.829 125.722 122.820 0.122 0.000 1.927 47 A HA -0.270 4.051 4.320 0.002 0.000 0.220 47 A C 1.588 179.252 177.584 0.133 0.000 1.185 47 A CA 2.078 54.264 52.037 0.249 0.000 0.639 47 A CB -0.724 18.429 19.000 0.256 0.000 0.820 47 A HN 0.761 nan 8.150 nan 0.000 0.451 48 D N -0.566 119.882 120.400 0.080 0.000 2.350 48 D HA -0.036 4.605 4.640 0.002 0.000 0.216 48 D C 1.074 177.391 176.300 0.029 0.000 0.968 48 D CA 0.814 54.854 54.000 0.066 0.000 0.894 48 D CB 0.030 40.862 40.800 0.053 0.000 0.909 48 D HN 0.376 nan 8.370 nan 0.000 0.520 49 K N -0.199 120.175 120.400 -0.044 0.000 2.455 49 K HA 0.345 4.667 4.320 0.002 0.000 0.206 49 K C 1.049 177.546 176.600 -0.171 0.000 1.027 49 K CA -0.109 56.125 56.287 -0.088 0.000 1.113 49 K CB 1.445 33.863 32.500 -0.137 0.000 0.850 49 K HN -0.037 nan 8.250 nan 0.000 0.503 50 A N 0.085 122.785 122.820 -0.200 0.000 1.943 50 A HA 0.108 4.430 4.320 0.002 0.000 0.213 50 A C 0.358 177.824 177.584 -0.197 0.000 1.181 50 A CA 0.656 52.486 52.037 -0.344 0.000 0.653 50 A CB -0.007 18.526 19.000 -0.778 0.000 0.833 50 A HN 0.172 nan 8.150 nan 0.000 0.451 51 Y N -1.205 119.082 120.300 -0.022 0.000 2.387 51 Y HA 0.458 5.009 4.550 0.003 0.000 0.336 51 Y C 0.523 176.403 175.900 -0.033 0.000 1.067 51 Y CA -0.959 57.090 58.100 -0.084 0.000 1.114 51 Y CB 1.308 39.694 38.460 -0.123 0.000 1.208 51 Y HN -0.099 nan 8.280 nan 0.000 0.458 52 V N 3.671 123.642 119.914 0.095 0.000 2.681 52 V HA 0.015 4.136 4.120 0.002 0.000 0.306 52 V C 0.219 176.364 176.094 0.084 0.000 1.077 52 V CA 0.990 63.312 62.300 0.037 0.000 1.224 52 V CB 0.019 31.769 31.823 -0.122 0.000 0.879 52 V HN 0.942 nan 8.190 nan 0.000 0.494 53 S N 4.143 119.916 115.700 0.122 0.000 2.840 53 S HA 0.554 5.026 4.470 0.002 0.000 0.307 53 S C -0.097 174.607 174.600 0.173 0.000 1.180 53 S CA -0.775 57.503 58.200 0.129 0.000 0.846 53 S CB 1.959 65.218 63.200 0.099 0.000 1.233 53 S HN 0.565 nan 8.310 nan 0.000 0.548 54 N N 0.352 119.130 118.700 0.130 0.000 2.143 54 N HA 0.089 4.830 4.740 0.002 0.000 0.222 54 N C 1.222 176.753 175.510 0.035 0.000 1.264 54 N CA 0.371 53.491 53.050 0.117 0.000 0.897 54 N CB 0.331 38.869 38.487 0.086 0.000 1.092 54 N HN 0.809 nan 8.380 nan 0.000 0.516 55 E N 0.946 121.168 120.200 0.036 0.000 2.118 55 E HA -0.105 4.246 4.350 0.002 0.000 0.195 55 E C 0.944 177.484 176.600 -0.100 0.000 0.992 55 E CA 1.174 57.563 56.400 -0.018 0.000 0.804 55 E CB -0.354 29.351 29.700 0.009 0.000 0.741 55 E HN -0.038 nan 8.360 nan 0.000 0.458 56 S N 1.217 116.859 115.700 -0.096 0.000 2.442 56 S HA 0.041 4.512 4.470 0.002 0.000 0.236 56 S C 1.994 176.078 174.600 -0.861 0.000 1.007 56 S CA 0.834 58.863 58.200 -0.284 0.000 0.965 56 S CB -0.203 62.956 63.200 -0.069 0.000 0.773 56 S HN 0.550 nan 8.310 nan 0.000 0.504 57 A N 1.217 123.520 122.820 -0.861 0.000 2.121 57 A HA 0.070 4.391 4.320 0.002 0.000 0.218 57 A C 1.872 179.075 177.584 -0.635 0.000 1.154 57 A CA 0.528 51.859 52.037 -1.175 0.000 0.679 57 A CB -0.644 18.077 19.000 -0.465 0.000 0.795 57 A HN 0.541 nan 8.150 nan 0.000 0.458 58 I N -0.720 119.616 120.570 -0.390 0.000 2.423 58 I HA -0.258 3.913 4.170 0.002 0.000 0.254 58 I C 2.131 178.145 176.117 -0.172 0.000 1.151 58 I CA 1.235 62.411 61.300 -0.206 0.000 1.421 58 I CB -0.039 37.882 38.000 -0.133 0.000 1.079 58 I HN 0.324 nan 8.210 nan 0.000 0.431 59 R N -0.463 119.886 120.500 -0.251 0.000 2.297 59 R HA 0.148 4.490 4.340 0.002 0.000 0.197 59 R C 0.180 176.563 176.300 0.139 0.000 0.943 59 R CA -0.050 56.015 56.100 -0.059 0.000 1.038 59 R CB 0.021 30.307 30.300 -0.023 0.000 0.957 59 R HN 0.240 nan 8.270 nan 0.000 0.484 60 F N -0.155 119.733 119.950 -0.103 0.000 2.377 60 F HA 0.305 4.833 4.527 0.001 0.000 0.328 60 F C 1.692 177.447 175.800 -0.076 0.000 1.094 60 F CA -1.273 56.659 58.000 -0.113 0.000 1.093 60 F CB 0.934 39.839 39.000 -0.159 0.000 1.214 60 F HN 0.004 nan 8.300 nan 0.000 0.518 61 G N 0.192 109.066 108.800 0.123 0.000 2.580 61 G HA2 0.015 3.977 3.960 0.002 0.000 0.225 61 G HA3 0.015 3.977 3.960 0.002 0.000 0.225 61 G C -0.167 174.766 174.900 0.054 0.000 1.521 61 G CA -0.512 44.618 45.100 0.050 0.000 1.068 61 G HN 0.522 nan 8.290 nan 0.000 0.564 62 S N 0.544 116.251 115.700 0.012 0.000 3.697 62 S HA 0.269 4.740 4.470 0.002 0.000 0.207 62 S C 0.598 175.187 174.600 -0.018 0.000 1.459 62 S CA -0.161 58.046 58.200 0.011 0.000 1.122 62 S CB -0.050 63.151 63.200 0.002 0.000 1.311 62 S HN 0.876 nan 8.310 nan 0.000 0.487 63 V N -1.067 118.823 119.914 -0.040 0.000 2.909 63 V HA 0.305 4.427 4.120 0.002 0.000 0.362 63 V C 1.149 177.172 176.094 -0.118 0.000 1.356 63 V CA -0.088 62.132 62.300 -0.134 0.000 1.195 63 V CB -0.218 31.442 31.823 -0.271 0.000 1.256 63 V HN 0.523 nan 8.190 nan 0.000 0.567 64 S N -1.165 114.564 115.700 0.048 0.000 2.527 64 S HA 0.054 4.526 4.470 0.002 0.000 0.222 64 S C 0.902 175.518 174.600 0.025 0.000 0.985 64 S CA 0.289 58.575 58.200 0.144 0.000 0.921 64 S CB -0.806 62.501 63.200 0.179 0.000 0.772 64 S HN 0.627 nan 8.310 nan 0.000 0.529 65 C N 2.568 121.862 119.300 -0.010 0.000 2.419 65 C HA 0.154 4.615 4.460 0.002 0.000 0.398 65 C C 1.470 176.427 174.990 -0.055 0.000 1.498 65 C CA 0.018 59.019 59.018 -0.029 0.000 1.494 65 C CB -2.066 25.667 27.740 -0.012 0.000 2.485 65 C HN 0.819 nan 8.230 nan 0.000 0.608 66 L N 1.955 123.109 121.223 -0.115 0.000 4.179 66 L HA -0.243 4.099 4.340 0.002 0.000 0.418 66 L C 0.017 176.758 176.870 -0.214 0.000 1.168 66 L CA 0.481 55.255 54.840 -0.111 0.000 0.972 66 L CB -1.641 40.433 42.059 0.025 0.000 2.005 66 L HN 0.837 nan 8.230 nan 0.000 0.935 67 Y N 0.231 120.254 120.300 -0.462 0.000 2.335 67 Y HA 0.580 5.131 4.550 0.002 0.000 0.339 67 Y C -0.225 175.307 175.900 -0.612 0.000 0.987 67 Y CA -0.515 57.403 58.100 -0.304 0.000 1.140 67 Y CB 0.694 39.159 38.460 0.008 0.000 1.173 67 Y HN 0.007 nan 8.280 nan 0.000 0.486 68 Y N 3.593 123.586 120.300 -0.511 0.000 2.457 68 Y HA 0.283 4.834 4.550 0.001 0.000 0.343 68 Y C -0.365 175.246 175.900 -0.482 0.000 0.994 68 Y CA -1.480 56.436 58.100 -0.306 0.000 1.031 68 Y CB 1.257 39.630 38.460 -0.145 0.000 1.246 68 Y HN 0.544 nan 8.280 nan 0.000 0.449 69 D N 2.404 122.777 120.400 -0.045 0.000 2.344 69 D HA 0.087 4.728 4.640 0.002 0.000 0.244 69 D C 0.016 176.349 176.300 0.055 0.000 1.134 69 D CA 0.462 54.474 54.000 0.019 0.000 0.930 69 D CB 0.605 41.480 40.800 0.126 0.000 1.175 69 D HN 0.694 nan 8.370 nan 0.000 0.437 70 N N 0.531 119.281 118.700 0.083 0.000 2.850 70 N HA -0.191 4.551 4.740 0.002 0.000 0.249 70 N C 0.900 176.496 175.510 0.143 0.000 1.060 70 N CA 0.540 53.674 53.050 0.140 0.000 0.825 70 N CB -0.868 37.696 38.487 0.129 0.000 1.132 70 N HN 0.481 nan 8.380 nan 0.000 0.564 71 R N -0.578 119.921 120.500 -0.002 0.000 2.062 71 R HA 0.034 4.375 4.340 0.002 0.000 0.226 71 R C 0.143 176.366 176.300 -0.127 0.000 1.125 71 R CA 0.839 56.848 56.100 -0.152 0.000 0.966 71 R CB -0.086 30.038 30.300 -0.294 0.000 0.861 71 R HN 0.172 nan 8.270 nan 0.000 0.433 72 Y N 0.022 120.356 120.300 0.056 0.000 2.526 72 Y HA -0.119 4.433 4.550 0.003 0.000 0.330 72 Y C 0.382 176.453 175.900 0.285 0.000 1.156 72 Y CA -0.120 58.037 58.100 0.095 0.000 1.419 72 Y CB 0.140 38.635 38.460 0.058 0.000 1.250 72 Y HN 0.027 nan 8.280 nan 0.000 0.540 73 W N 0.552 121.902 121.300 0.084 0.000 2.767 73 W HA 0.478 5.139 4.660 0.002 0.000 0.375 73 W C -0.352 176.075 176.519 -0.153 0.000 1.461 73 W CA -1.346 55.959 57.345 -0.066 0.000 1.415 73 W CB 0.325 29.734 29.460 -0.085 0.000 1.581 73 W HN 0.135 nan 8.180 nan 0.000 0.672 74 T N 2.291 116.723 114.554 -0.203 0.000 2.799 74 T HA 0.315 4.666 4.350 0.002 0.000 0.286 74 T C 0.018 174.511 174.700 -0.344 0.000 0.973 74 T CA -0.582 61.247 62.100 -0.452 0.000 1.035 74 T CB 0.582 68.886 68.868 -0.940 0.000 0.932 74 T HN 0.221 nan 8.240 nan 0.000 0.469 75 M N 4.416 123.985 119.600 -0.051 0.000 2.217 75 M HA 0.148 4.630 4.480 0.002 0.000 0.352 75 M C -0.299 176.224 176.300 0.371 0.000 1.376 75 M CA -0.403 54.991 55.300 0.156 0.000 1.107 75 M CB 0.413 33.081 32.600 0.114 0.000 1.723 75 M HN 0.702 nan 8.290 nan 0.000 0.461 76 W N 8.973 130.488 121.300 0.358 0.000 2.437 76 W HA 0.158 4.819 4.660 0.002 0.000 0.312 76 W C -0.062 176.581 176.519 0.207 0.000 1.242 76 W CA -0.133 57.441 57.345 0.380 0.000 1.340 76 W CB 0.365 30.009 29.460 0.307 0.000 1.327 76 W HN 0.907 nan 8.180 nan 0.000 0.476 77 K N 1.834 122.034 120.400 -0.335 0.000 1.751 77 K HA -0.303 4.018 4.320 0.002 0.000 0.134 77 K C -0.298 176.259 176.600 -0.071 0.000 1.167 77 K CA 1.503 57.600 56.287 -0.315 0.000 0.330 77 K CB -1.367 30.846 32.500 -0.478 0.000 0.663 77 K HN 0.528 nan 8.250 nan 0.000 0.817 78 L N 1.241 122.443 121.223 -0.034 0.000 2.333 78 L HA 0.489 4.830 4.340 0.002 0.000 0.263 78 L C -2.401 174.443 176.870 -0.044 0.000 1.014 78 L CA -2.309 52.540 54.840 0.015 0.000 0.820 78 L CB 1.850 43.952 42.059 0.071 0.000 1.352 78 L HN 0.335 nan 8.230 nan 0.000 0.421 79 P HA 0.101 nan 4.420 nan 0.000 0.266 79 P C -0.665 176.277 177.300 -0.598 0.000 1.195 79 P CA 0.153 63.018 63.100 -0.393 0.000 0.768 79 P CB 0.338 31.634 31.700 -0.674 0.000 0.838 80 M N 2.778 122.193 119.600 -0.308 0.000 3.436 80 M HA 0.201 4.682 4.480 0.002 0.000 0.240 80 M C -0.469 175.762 176.300 -0.115 0.000 1.469 80 M CA -0.106 55.110 55.300 -0.140 0.000 1.622 80 M CB -0.916 31.678 32.600 -0.010 0.000 1.098 80 M HN 0.171 nan 8.290 nan 0.000 0.568 81 F N 0.975 120.980 119.950 0.092 0.000 2.578 81 F HA 0.302 4.830 4.527 0.002 0.000 0.376 81 F C 1.605 177.443 175.800 0.064 0.000 1.085 81 F CA 0.852 58.900 58.000 0.079 0.000 1.260 81 F CB 0.066 39.101 39.000 0.058 0.000 1.095 81 F HN 0.795 nan 8.300 nan 0.000 0.573 82 G N 1.120 110.064 108.800 0.239 0.000 2.162 82 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 82 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 82 G C 0.185 175.146 174.900 0.102 0.000 0.976 82 G CA -0.165 45.023 45.100 0.146 0.000 0.655 82 G HN 0.958 nan 8.290 nan 0.000 0.533 83 C N 0.849 120.206 119.300 0.095 0.000 2.576 83 C HA 0.718 5.179 4.460 0.002 0.000 0.401 83 C C 1.586 176.609 174.990 0.055 0.000 1.314 83 C CA -0.034 59.025 59.018 0.068 0.000 1.855 83 C CB -0.261 27.516 27.740 0.061 0.000 2.537 83 C HN 0.499 nan 8.230 nan 0.000 0.578 84 R N 2.195 122.720 120.500 0.042 0.000 2.565 84 R HA 0.226 4.568 4.340 0.002 0.000 0.347 84 R C -0.802 175.513 176.300 0.025 0.000 1.010 84 R CA -0.206 55.910 56.100 0.026 0.000 1.126 84 R CB 0.196 30.507 30.300 0.018 0.000 1.331 84 R HN 0.679 nan 8.270 nan 0.000 0.552 85 D N 0.761 121.181 120.400 0.033 0.000 2.441 85 D HA 0.215 4.856 4.640 0.002 0.000 0.231 85 D C -1.880 174.443 176.300 0.039 0.000 1.073 85 D CA -2.581 51.439 54.000 0.033 0.000 0.850 85 D CB 1.899 42.719 40.800 0.033 0.000 1.062 85 D HN -0.203 nan 8.370 nan 0.000 0.524 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.634 178.961 177.300 0.045 0.000 1.148 86 P CA 0.886 64.014 63.100 0.047 0.000 0.822 86 P CB 0.161 31.888 31.700 0.045 0.000 0.784 87 M N -0.982 118.640 119.600 0.037 0.000 2.213 87 M HA -0.148 4.333 4.480 0.002 0.000 0.263 87 M C 2.182 178.505 176.300 0.038 0.000 1.062 87 M CA 1.586 56.907 55.300 0.034 0.000 1.105 87 M CB -1.611 31.005 32.600 0.028 0.000 1.385 87 M HN 0.094 nan 8.290 nan 0.000 0.417 88 Q N -0.173 119.652 119.800 0.043 0.000 2.084 88 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 88 Q C 2.057 178.093 176.000 0.060 0.000 0.978 88 Q CA 1.485 57.319 55.803 0.051 0.000 0.844 88 Q CB 0.160 28.930 28.738 0.053 0.000 0.898 88 Q HN 0.350 nan 8.270 nan 0.000 0.426 89 V N 0.850 120.799 119.914 0.057 0.000 2.295 89 V HA -0.283 3.838 4.120 0.002 0.000 0.246 89 V C 2.253 178.374 176.094 0.045 0.000 1.049 89 V CA 1.545 63.880 62.300 0.058 0.000 1.024 89 V CB -0.597 31.262 31.823 0.060 0.000 0.648 89 V HN 0.371 nan 8.190 nan 0.000 0.447 90 L N -0.509 120.739 121.223 0.041 0.000 2.079 90 L HA -0.191 4.151 4.340 0.002 0.000 0.210 90 L C 2.795 179.674 176.870 0.014 0.000 1.081 90 L CA 1.654 56.510 54.840 0.027 0.000 0.752 90 L CB -0.628 41.449 42.059 0.030 0.000 0.896 90 L HN 0.235 nan 8.230 nan 0.000 0.433 91 R N -0.386 120.130 120.500 0.027 0.000 2.092 91 R HA -0.119 4.223 4.340 0.002 0.000 0.231 91 R C 2.161 178.481 176.300 0.034 0.000 1.119 91 R CA 0.895 57.011 56.100 0.028 0.000 0.970 91 R CB -0.136 30.188 30.300 0.041 0.000 0.864 91 R HN 0.354 nan 8.270 nan 0.000 0.440 92 E N 0.665 120.900 120.200 0.059 0.000 2.152 92 E HA -0.092 4.259 4.350 0.002 0.000 0.192 92 E C 2.034 178.582 176.600 -0.086 0.000 0.983 92 E CA 0.713 57.167 56.400 0.090 0.000 0.818 92 E CB -0.012 29.810 29.700 0.202 0.000 0.758 92 E HN 0.376 nan 8.360 nan 0.000 0.467 93 I N 0.559 121.081 120.570 -0.081 0.000 2.179 93 I HA -0.261 3.910 4.170 0.002 0.000 0.242 93 I C 2.407 178.415 176.117 -0.182 0.000 1.088 93 I CA 0.829 62.044 61.300 -0.142 0.000 1.357 93 I CB -0.366 37.591 38.000 -0.071 0.000 1.051 93 I HN -0.066 nan 8.210 nan 0.000 0.409 94 V N 1.133 120.979 119.914 -0.114 0.000 2.287 94 V HA -0.336 3.785 4.120 0.002 0.000 0.248 94 V C 2.743 178.743 176.094 -0.157 0.000 1.053 94 V CA 2.147 64.381 62.300 -0.109 0.000 1.027 94 V CB -1.112 30.678 31.823 -0.055 0.000 0.646 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 A N -1.109 121.628 122.820 -0.137 0.000 1.883 95 A HA -0.304 4.017 4.320 0.002 0.000 0.217 95 A C 2.434 179.728 177.584 -0.484 0.000 1.186 95 A CA 2.232 54.191 52.037 -0.130 0.000 0.624 95 A CB -1.225 17.847 19.000 0.119 0.000 0.822 95 A HN 0.626 nan 8.150 nan 0.000 0.444 96 C N -0.142 118.583 119.300 -0.958 0.000 2.453 96 C HA -0.094 4.367 4.460 0.002 0.000 0.277 96 C C 3.220 177.770 174.990 -0.735 0.000 1.262 96 C CA 2.267 60.317 59.018 -1.614 0.000 1.718 96 C CB -1.439 25.341 27.740 -1.600 0.000 2.031 96 C HN 0.748 nan 8.230 nan 0.000 0.480 97 T N -1.102 113.183 114.554 -0.448 0.000 2.915 97 T HA -0.196 4.156 4.350 0.002 0.000 0.269 97 T C 1.871 176.437 174.700 -0.223 0.000 1.071 97 T CA 1.783 63.726 62.100 -0.262 0.000 1.132 97 T CB -0.502 68.254 68.868 -0.187 0.000 0.878 97 T HN 0.741 nan 8.240 nan 0.000 0.479 98 K N 1.428 121.684 120.400 -0.240 0.000 2.103 98 K HA 0.167 4.488 4.320 0.002 0.000 0.204 98 K C 2.542 179.002 176.600 -0.234 0.000 1.052 98 K CA 0.984 57.158 56.287 -0.188 0.000 0.945 98 K CB -0.512 31.903 32.500 -0.142 0.000 0.722 98 K HN 0.387 nan 8.250 nan 0.000 0.443 99 A N 0.138 122.757 122.820 -0.334 0.000 1.968 99 A HA 0.037 4.358 4.320 0.002 0.000 0.217 99 A C 0.483 177.574 177.584 -0.821 0.000 1.169 99 A CA 0.713 52.446 52.037 -0.507 0.000 0.638 99 A CB -0.057 18.690 19.000 -0.421 0.000 0.812 99 A HN 0.294 nan 8.150 nan 0.000 0.446 100 F N -0.467 119.324 119.950 -0.265 0.000 2.531 100 F HA 0.305 4.834 4.527 0.002 0.000 0.333 100 F C -1.776 173.910 175.800 -0.190 0.000 1.292 100 F CA -1.678 56.186 58.000 -0.227 0.000 1.184 100 F CB 1.589 40.376 39.000 -0.354 0.000 1.426 100 F HN 0.075 nan 8.300 nan 0.000 0.559 101 P HA -0.075 nan 4.420 nan 0.000 0.233 101 P C 0.278 177.540 177.300 -0.064 0.000 1.167 101 P CA 1.201 64.256 63.100 -0.074 0.000 0.770 101 P CB 0.441 32.092 31.700 -0.081 0.000 0.837 102 D N -0.621 119.764 120.400 -0.026 0.000 2.402 102 D HA 0.251 4.893 4.640 0.002 0.000 0.216 102 D C 0.684 176.945 176.300 -0.065 0.000 1.128 102 D CA -0.018 53.955 54.000 -0.046 0.000 0.833 102 D CB 0.699 41.494 40.800 -0.007 0.000 0.971 102 D HN 0.123 nan 8.370 nan 0.000 0.503 103 A N 0.132 122.924 122.820 -0.047 0.000 2.294 103 A HA 0.511 4.832 4.320 0.002 0.000 0.330 103 A C -0.777 176.704 177.584 -0.173 0.000 1.133 103 A CA -0.508 51.497 52.037 -0.053 0.000 0.836 103 A CB 0.716 19.750 19.000 0.057 0.000 1.190 103 A HN -0.007 nan 8.150 nan 0.000 0.492 104 Y N 0.295 120.475 120.300 -0.200 0.000 2.359 104 Y HA 0.406 4.958 4.550 0.003 0.000 0.330 104 Y C 0.258 176.103 175.900 -0.091 0.000 1.143 104 Y CA 0.558 58.522 58.100 -0.228 0.000 1.318 104 Y CB 1.080 39.314 38.460 -0.377 0.000 1.234 104 Y HN 0.315 nan 8.280 nan 0.000 0.522 105 V N 4.912 124.936 119.914 0.184 0.000 2.638 105 V HA 0.554 4.675 4.120 0.002 0.000 0.306 105 V C -0.672 175.552 176.094 0.217 0.000 1.052 105 V CA -1.157 61.281 62.300 0.230 0.000 0.885 105 V CB 1.890 33.736 31.823 0.040 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.853 124.498 120.500 0.243 0.000 2.750 106 R HA 0.850 5.191 4.340 0.002 0.000 0.281 106 R C -1.606 174.610 176.300 -0.140 0.000 0.972 106 R CA -0.863 55.224 56.100 -0.022 0.000 0.912 106 R CB 2.277 32.496 30.300 -0.135 0.000 1.187 106 R HN 0.539 nan 8.270 nan 0.000 0.464 107 L N 3.455 124.449 121.223 -0.381 0.000 2.289 107 L HA 0.521 4.863 4.340 0.002 0.000 0.285 107 L C -0.547 176.060 176.870 -0.439 0.000 1.049 107 L CA -0.391 54.202 54.840 -0.411 0.000 0.804 107 L CB 1.719 43.433 42.059 -0.576 0.000 1.195 107 L HN 0.675 nan 8.230 nan 0.000 0.428 108 V N 2.113 121.838 119.914 -0.315 0.000 3.155 108 V HA 1.076 5.197 4.120 0.002 0.000 0.313 108 V C -0.647 175.208 176.094 -0.398 0.000 1.162 108 V CA -0.205 61.866 62.300 -0.383 0.000 1.048 108 V CB 1.411 32.947 31.823 -0.477 0.000 1.092 108 V HN 1.196 nan 8.190 nan 0.000 0.447 109 A N 0.987 123.501 122.820 -0.511 0.000 2.549 109 A HA 0.907 5.229 4.320 0.002 0.000 0.297 109 A C -1.524 175.685 177.584 -0.626 0.000 1.061 109 A CA -0.446 51.339 52.037 -0.421 0.000 0.690 109 A CB 1.484 20.439 19.000 -0.075 0.000 1.287 109 A HN 0.862 nan 8.150 nan 0.000 0.402 110 F N 0.961 120.875 119.950 -0.061 0.000 2.480 110 F HA 0.497 5.025 4.527 0.002 0.000 0.329 110 F C 0.235 175.989 175.800 -0.077 0.000 1.091 110 F CA -0.531 57.419 58.000 -0.084 0.000 0.972 110 F CB 1.811 40.809 39.000 -0.004 0.000 1.150 110 F HN 0.538 nan 8.300 nan 0.000 0.467 111 D N 2.026 122.449 120.400 0.039 0.000 2.329 111 D HA 0.086 4.728 4.640 0.002 0.000 0.232 111 D C 0.527 176.919 176.300 0.153 0.000 1.088 111 D CA -0.281 53.772 54.000 0.088 0.000 0.835 111 D CB 0.776 41.535 40.800 -0.068 0.000 1.078 111 D HN 0.610 nan 8.370 nan 0.000 0.495 112 N N 3.340 122.153 118.700 0.189 0.000 2.422 112 N HA -0.115 4.626 4.740 0.002 0.000 0.181 112 N C 0.791 176.358 175.510 0.095 0.000 1.080 112 N CA 0.480 53.611 53.050 0.136 0.000 0.893 112 N CB 0.226 38.801 38.487 0.147 0.000 0.973 112 N HN 0.401 nan 8.380 nan 0.000 0.456 113 Q N 0.925 120.789 119.800 0.107 0.000 2.123 113 Q HA 0.103 4.445 4.340 0.002 0.000 0.196 113 Q C 1.294 177.332 176.000 0.063 0.000 0.958 113 Q CA 0.962 56.813 55.803 0.081 0.000 0.841 113 Q CB 0.051 28.845 28.738 0.093 0.000 0.915 113 Q HN 0.490 nan 8.270 nan 0.000 0.455 114 K N 0.640 121.079 120.400 0.065 0.000 2.361 114 K HA -0.007 4.314 4.320 0.002 0.000 0.196 114 K C 0.244 176.864 176.600 0.033 0.000 1.039 114 K CA -0.069 56.243 56.287 0.041 0.000 1.001 114 K CB 0.237 32.754 32.500 0.028 0.000 0.795 114 K HN 0.135 nan 8.250 nan 0.000 0.495 115 Q N 1.017 120.844 119.800 0.046 0.000 2.447 115 Q HA -0.198 4.143 4.340 0.002 0.000 0.348 115 Q C -1.593 174.434 176.000 0.045 0.000 1.421 115 Q CA 0.099 55.928 55.803 0.042 0.000 0.978 115 Q CB -0.940 27.810 28.738 0.021 0.000 1.191 115 Q HN 0.114 nan 8.270 nan 0.000 0.371 116 V N 0.983 120.937 119.914 0.068 0.000 3.147 116 V HA 0.344 4.465 4.120 0.002 0.000 0.306 116 V C -0.938 175.229 176.094 0.121 0.000 1.209 116 V CA -0.569 61.773 62.300 0.071 0.000 1.023 116 V CB 2.206 34.029 31.823 0.000 0.000 1.059 116 V HN 0.492 nan 8.190 nan 0.000 0.435 117 Q N 2.290 122.167 119.800 0.129 0.000 2.313 117 Q HA 0.252 4.593 4.340 0.002 0.000 0.266 117 Q C 0.047 175.914 176.000 -0.221 0.000 0.989 117 Q CA 0.405 56.165 55.803 -0.072 0.000 0.890 117 Q CB 1.111 29.773 28.738 -0.126 0.000 1.200 117 Q HN 0.741 nan 8.270 nan 0.000 0.396 118 I N 3.990 124.327 120.570 -0.389 0.000 4.035 118 I HA 0.146 4.318 4.170 0.002 0.000 0.321 118 I C -0.536 175.330 176.117 -0.418 0.000 1.289 118 I CA 0.144 61.134 61.300 -0.517 0.000 1.236 118 I CB 0.683 38.063 38.000 -1.033 0.000 1.076 118 I HN 0.801 nan 8.210 nan 0.000 0.418 119 M N -1.408 118.000 119.600 -0.319 0.000 2.833 119 M HA 0.797 5.279 4.480 0.002 0.000 0.270 119 M C -0.779 175.437 176.300 -0.139 0.000 1.209 119 M CA -0.413 54.806 55.300 -0.135 0.000 0.826 119 M CB 1.539 34.173 32.600 0.057 0.000 1.657 119 M HN -0.205 nan 8.290 nan 0.000 0.492 120 G N 1.231 110.020 108.800 -0.019 0.000 2.503 120 G HA2 0.619 4.580 3.960 0.002 0.000 0.305 120 G HA3 0.619 4.580 3.960 0.002 0.000 0.305 120 G C -2.004 172.955 174.900 0.098 0.000 1.575 120 G CA -0.553 44.492 45.100 -0.092 0.000 0.890 120 G HN 1.736 nan 8.290 nan 0.000 0.612 121 F N 0.180 120.120 119.950 -0.016 0.000 2.693 121 F HA 0.771 5.299 4.527 0.002 0.000 0.309 121 F C -1.325 174.502 175.800 0.045 0.000 1.129 121 F CA -1.671 56.363 58.000 0.056 0.000 0.948 121 F CB 1.234 40.377 39.000 0.238 0.000 1.315 121 F HN 0.533 nan 8.300 nan 0.000 0.447 122 L N 2.676 124.023 121.223 0.207 0.000 2.455 122 L HA 0.441 4.782 4.340 0.002 0.000 0.272 122 L C 0.728 177.674 176.870 0.126 0.000 1.174 122 L CA 0.252 55.126 54.840 0.056 0.000 0.869 122 L CB 1.516 43.526 42.059 -0.081 0.000 1.130 122 L HN 0.800 nan 8.230 nan 0.000 0.474 123 V N 0.951 120.874 119.914 0.015 0.000 3.570 123 V HA 0.336 4.457 4.120 0.002 0.000 0.257 123 V C 0.240 176.317 176.094 -0.027 0.000 1.272 123 V CA 0.106 62.425 62.300 0.032 0.000 1.079 123 V CB -0.238 31.575 31.823 -0.016 0.000 0.829 123 V HN 0.832 nan 8.190 nan 0.000 0.454 124 Q N 1.562 121.321 119.800 -0.068 0.000 2.309 124 Q HA 0.558 4.900 4.340 0.002 0.000 0.273 124 Q C -1.060 174.803 176.000 -0.228 0.000 1.040 124 Q CA -0.790 54.934 55.803 -0.132 0.000 0.834 124 Q CB 2.693 31.356 28.738 -0.125 0.000 1.345 124 Q HN 0.680 nan 8.270 nan 0.000 0.414 125 R N 2.937 123.234 120.500 -0.339 0.000 2.740 125 R HA 0.679 5.020 4.340 0.002 0.000 0.282 125 R C -2.632 173.354 176.300 -0.524 0.000 0.969 125 R CA -1.718 54.000 56.100 -0.637 0.000 0.918 125 R CB 1.588 31.540 30.300 -0.580 0.000 1.175 125 R HN 0.363 nan 8.270 nan 0.000 0.464 126 P HA 0.017 nan 4.420 nan 0.000 0.266 126 P C -0.525 176.666 177.300 -0.181 0.000 1.195 126 P CA -0.097 62.802 63.100 -0.335 0.000 0.768 126 P CB 0.807 32.319 31.700 -0.313 0.000 0.838 127 K N 0.621 120.963 120.400 -0.096 0.000 2.360 127 K HA -0.074 4.248 4.320 0.002 0.000 0.201 127 K C 1.604 178.217 176.600 0.022 0.000 1.046 127 K CA 1.716 57.989 56.287 -0.024 0.000 0.945 127 K CB -0.375 32.112 32.500 -0.021 0.000 0.750 127 K HN 0.628 nan 8.250 nan 0.000 0.464 128 T N -1.897 112.663 114.554 0.009 0.000 3.100 128 T HA 0.217 4.568 4.350 0.002 0.000 0.253 128 T C 0.704 175.458 174.700 0.090 0.000 1.118 128 T CA -0.196 61.928 62.100 0.041 0.000 1.058 128 T CB 0.104 68.989 68.868 0.028 0.000 0.953 128 T HN 0.056 nan 8.240 nan 0.000 0.515 129 A N 1.780 124.673 122.820 0.122 0.000 2.491 129 A HA 0.465 4.786 4.320 0.002 0.000 0.261 129 A C 0.897 178.670 177.584 0.315 0.000 1.101 129 A CA -0.473 51.712 52.037 0.247 0.000 0.772 129 A CB -0.037 19.122 19.000 0.266 0.000 1.043 129 A HN 0.545 nan 8.150 nan 0.000 0.501 130 R N 1.333 121.970 120.500 0.228 0.000 2.629 130 R HA 0.098 4.439 4.340 0.002 0.000 0.408 130 R C -0.492 175.854 176.300 0.076 0.000 1.057 130 R CA 0.252 56.411 56.100 0.098 0.000 1.119 130 R CB 0.546 30.867 30.300 0.034 0.000 1.403 130 R HN 0.819 nan 8.270 nan 0.000 0.576 131 D N 0.314 120.849 120.400 0.225 0.000 2.368 131 D HA -0.007 4.634 4.640 0.002 0.000 0.218 131 D C 0.163 176.602 176.300 0.233 0.000 1.112 131 D CA -0.293 53.814 54.000 0.178 0.000 0.834 131 D CB -0.117 40.796 40.800 0.189 0.000 0.953 131 D HN 0.194 nan 8.370 nan 0.000 0.505 132 F N -0.873 119.126 119.950 0.081 0.000 2.603 132 F HA 0.708 5.236 4.527 0.002 0.000 0.317 132 F C -0.805 174.997 175.800 0.004 0.000 1.066 132 F CA -1.144 56.897 58.000 0.067 0.000 0.941 132 F CB 1.427 40.516 39.000 0.149 0.000 1.291 132 F HN -0.363 nan 8.300 nan 0.000 0.472 133 Q N 2.755 122.484 119.800 -0.118 0.000 2.306 133 Q HA 0.462 4.803 4.340 0.002 0.000 0.265 133 Q C -2.652 173.302 176.000 -0.078 0.000 1.022 133 Q CA -2.060 53.593 55.803 -0.251 0.000 0.853 133 Q CB 2.044 30.646 28.738 -0.227 0.000 1.327 133 Q HN 0.472 nan 8.270 nan 0.000 0.449 134 P HA 0.054 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 0.123 63.229 63.100 0.010 0.000 0.784 134 P CB 0.687 32.372 31.700 -0.025 0.000 0.923 135 A N 3.594 126.426 122.820 0.021 0.000 1.915 135 A HA -0.270 4.051 4.320 0.002 0.000 0.220 135 A C 1.729 179.301 177.584 -0.021 0.000 1.198 135 A CA 2.312 54.357 52.037 0.014 0.000 0.647 135 A CB -1.527 17.505 19.000 0.052 0.000 0.825 135 A HN 0.780 nan 8.150 nan 0.000 0.456 136 N N -1.212 117.476 118.700 -0.021 0.000 2.521 136 N HA -0.052 4.689 4.740 0.002 0.000 0.188 136 N C 0.749 176.219 175.510 -0.066 0.000 1.146 136 N CA 0.758 53.791 53.050 -0.028 0.000 0.893 136 N CB -0.033 38.446 38.487 -0.014 0.000 0.975 136 N HN 0.479 nan 8.380 nan 0.000 0.451 137 K N 0.341 120.677 120.400 -0.107 0.000 2.414 137 K HA 0.223 4.544 4.320 0.002 0.000 0.204 137 K C 1.138 177.595 176.600 -0.239 0.000 1.026 137 K CA -0.252 55.948 56.287 -0.146 0.000 1.108 137 K CB 0.590 33.005 32.500 -0.142 0.000 0.855 137 K HN 0.079 nan 8.250 nan 0.000 0.517 138 R N 0.861 121.173 120.500 -0.313 0.000 2.115 138 R HA -0.026 4.315 4.340 0.002 0.000 0.226 138 R C 0.712 176.571 176.300 -0.734 0.000 1.100 138 R CA 0.926 56.637 56.100 -0.648 0.000 0.980 138 R CB 0.285 30.093 30.300 -0.819 0.000 0.875 138 R HN 0.063 nan 8.270 nan 0.000 0.445 139 S N -0.923 114.572 115.700 -0.342 0.000 2.570 139 S HA 0.617 5.089 4.470 0.002 0.000 0.286 139 S C -0.286 174.268 174.600 -0.076 0.000 1.099 139 S CA -0.969 57.146 58.200 -0.142 0.000 0.913 139 S CB 2.177 65.427 63.200 0.084 0.000 1.085 139 S HN -0.008 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.891 119.914 -0.038 0.000 2.409 140 V HA 0.000 4.121 4.120 0.002 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