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_M 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 0.086 0.000 1.302 3 V N 1.836 121.807 119.914 0.095 0.000 2.370 3 V HA 0.303 4.422 4.120 -0.001 0.000 0.283 3 V C -0.485 175.705 176.094 0.160 0.000 1.023 3 V CA -0.364 62.008 62.300 0.120 0.000 0.857 3 V CB 1.580 33.445 31.823 0.070 0.000 0.985 3 V HN 0.835 nan 8.190 nan 0.000 0.443 4 W N 4.400 125.712 121.300 0.019 0.000 2.381 4 W HA 0.091 4.750 4.660 -0.001 0.000 0.321 4 W C 0.588 177.115 176.519 0.014 0.000 1.407 4 W CA 0.249 57.608 57.345 0.024 0.000 1.274 4 W CB 1.057 30.542 29.460 0.040 0.000 1.310 4 W HN 0.601 nan 8.180 nan 0.000 0.551 5 T N 7.956 122.343 114.554 -0.279 0.000 2.870 5 T HA 0.116 4.466 4.350 -0.001 0.000 0.300 5 T C -1.024 173.619 174.700 -0.095 0.000 0.989 5 T CA -1.249 60.749 62.100 -0.171 0.000 1.139 5 T CB 1.269 70.007 68.868 -0.217 0.000 0.920 5 T HN 0.385 nan 8.240 nan 0.000 0.537 6 P HA 0.165 nan 4.420 nan 0.000 0.251 6 P C -0.184 177.109 177.300 -0.011 0.000 1.223 6 P CA 0.033 63.153 63.100 0.033 0.000 0.796 6 P CB 0.222 31.950 31.700 0.047 0.000 1.068 7 V N 1.256 121.143 119.914 -0.046 0.000 2.439 7 V HA 0.204 4.323 4.120 -0.001 0.000 0.282 7 V C 0.503 176.557 176.094 -0.067 0.000 1.039 7 V CA -0.638 61.633 62.300 -0.049 0.000 0.913 7 V CB -0.240 31.554 31.823 -0.050 0.000 0.983 7 V HN 0.145 nan 8.190 nan 0.000 0.460 8 N N 3.477 122.148 118.700 -0.048 0.000 2.699 8 N HA -0.246 4.493 4.740 -0.001 0.000 0.256 8 N C 0.357 175.842 175.510 -0.043 0.000 0.993 8 N CA 0.893 53.919 53.050 -0.040 0.000 0.759 8 N CB -0.809 37.642 38.487 -0.060 0.000 0.906 8 N HN 0.875 nan 8.380 nan 0.000 0.541 9 N N 0.085 118.768 118.700 -0.029 0.000 2.553 9 N HA 0.039 4.778 4.740 -0.001 0.000 0.298 9 N C -0.766 174.770 175.510 0.043 0.000 1.596 9 N CA -0.395 52.638 53.050 -0.028 0.000 0.910 9 N CB 0.376 38.789 38.487 -0.123 0.000 1.336 9 N HN 0.145 nan 8.380 nan 0.000 0.497 10 K N 0.779 121.223 120.400 0.073 0.000 2.319 10 K HA 0.189 4.509 4.320 -0.001 0.000 0.265 10 K C 0.212 176.932 176.600 0.200 0.000 1.000 10 K CA 0.176 56.497 56.287 0.057 0.000 0.943 10 K CB 0.968 33.396 32.500 -0.120 0.000 0.950 10 K HN 0.187 nan 8.250 nan 0.000 0.485 11 M N 0.962 120.666 119.600 0.172 0.000 2.819 11 M HA 0.384 4.863 4.480 -0.001 0.000 0.300 11 M C -0.359 176.077 176.300 0.228 0.000 1.237 11 M CA -0.535 54.897 55.300 0.219 0.000 0.813 11 M CB 0.704 33.410 32.600 0.176 0.000 1.755 11 M HN 0.510 nan 8.290 nan 0.000 0.484 12 F N 0.630 120.682 119.950 0.170 0.000 2.556 12 F HA 0.208 4.734 4.527 -0.001 0.000 0.384 12 F C 0.336 176.171 175.800 0.058 0.000 1.493 12 F CA -0.035 58.030 58.000 0.108 0.000 1.119 12 F CB 0.485 39.542 39.000 0.095 0.000 1.280 12 F HN 0.532 nan 8.300 nan 0.000 0.525 13 E N -1.019 119.266 120.200 0.142 0.000 3.303 13 E HA -0.255 4.094 4.350 -0.001 0.000 0.309 13 E C 0.065 176.718 176.600 0.088 0.000 1.470 13 E CA 1.265 57.705 56.400 0.068 0.000 1.869 13 E CB -1.179 28.499 29.700 -0.036 0.000 1.914 13 E HN 0.199 nan 8.360 nan 0.000 0.498 14 T N 1.097 115.625 114.554 -0.043 0.000 2.871 14 T HA 0.241 4.590 4.350 -0.001 0.000 0.296 14 T C 0.896 175.518 174.700 -0.131 0.000 0.998 14 T CA 1.126 63.080 62.100 -0.243 0.000 1.162 14 T CB -0.507 68.063 68.868 -0.495 0.000 0.947 14 T HN 0.445 nan 8.240 nan 0.000 0.536 15 F N 0.134 120.151 119.950 0.112 0.000 2.699 15 F HA -0.304 4.222 4.527 -0.001 0.000 0.343 15 F C 1.964 177.851 175.800 0.144 0.000 0.633 15 F CA 0.405 58.452 58.000 0.079 0.000 1.365 15 F CB -2.235 36.736 39.000 -0.049 0.000 1.795 15 F HN 0.674 nan 8.300 nan 0.000 0.304 16 S N -1.176 114.741 115.700 0.363 0.000 2.561 16 S HA -0.055 4.414 4.470 -0.001 0.000 0.225 16 S C 0.916 175.658 174.600 0.237 0.000 0.977 16 S CA 0.863 59.242 58.200 0.298 0.000 0.926 16 S CB -0.326 63.053 63.200 0.299 0.000 0.769 16 S HN 0.510 nan 8.310 nan 0.000 0.533 17 Y N 1.390 121.809 120.300 0.198 0.000 2.457 17 Y HA 0.504 5.053 4.550 -0.001 0.000 0.263 17 Y C 0.778 176.779 175.900 0.169 0.000 1.164 17 Y CA -0.650 57.571 58.100 0.202 0.000 1.274 17 Y CB -0.012 38.551 38.460 0.171 0.000 1.097 17 Y HN 0.216 nan 8.280 nan 0.000 0.523 18 L N 0.509 121.889 121.223 0.261 0.000 2.387 18 L HA 0.414 4.753 4.340 -0.001 0.000 0.266 18 L C -1.985 174.944 176.870 0.098 0.000 1.059 18 L CA -2.293 52.639 54.840 0.153 0.000 0.801 18 L CB 0.434 42.551 42.059 0.098 0.000 1.223 18 L HN -0.149 nan 8.230 nan 0.000 0.456 19 P HA 0.092 nan 4.420 nan 0.000 0.267 19 P C -2.467 174.844 177.300 0.018 0.000 1.201 19 P CA -0.682 62.439 63.100 0.035 0.000 0.775 19 P CB -0.418 31.289 31.700 0.012 0.000 0.854 20 P HA 0.035 nan 4.420 nan 0.000 0.266 20 P C -0.290 176.996 177.300 -0.023 0.000 1.195 20 P CA 0.277 63.386 63.100 0.015 0.000 0.768 20 P CB 0.273 31.987 31.700 0.023 0.000 0.838 21 L N 2.352 123.549 121.223 -0.043 0.000 2.455 21 L HA 0.112 4.452 4.340 -0.001 0.000 0.272 21 L C 1.495 178.335 176.870 -0.051 0.000 1.174 21 L CA -0.102 54.682 54.840 -0.093 0.000 0.869 21 L CB 0.005 41.970 42.059 -0.156 0.000 1.130 21 L HN 0.509 nan 8.230 nan 0.000 0.474 22 T N -1.745 112.773 114.554 -0.060 0.000 2.754 22 T HA 0.053 4.402 4.350 -0.001 0.000 0.286 22 T C 0.867 175.551 174.700 -0.027 0.000 0.997 22 T CA -0.749 61.330 62.100 -0.036 0.000 0.982 22 T CB 1.099 69.945 68.868 -0.038 0.000 1.027 22 T HN 0.513 nan 8.240 nan 0.000 0.529 23 D N -0.217 120.174 120.400 -0.014 0.000 2.144 23 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 23 D C 1.843 178.141 176.300 -0.003 0.000 0.978 23 D CA 1.183 55.182 54.000 -0.001 0.000 0.833 23 D CB -0.112 40.687 40.800 -0.001 0.000 0.961 23 D HN 0.837 nan 8.370 nan 0.000 0.470 24 E N 0.619 120.810 120.200 -0.016 0.000 2.110 24 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 24 E C 1.945 178.523 176.600 -0.036 0.000 0.988 24 E CA 0.800 57.188 56.400 -0.020 0.000 0.804 24 E CB 0.188 29.873 29.700 -0.025 0.000 0.745 24 E HN 0.299 nan 8.360 nan 0.000 0.458 25 Q N -0.016 119.747 119.800 -0.063 0.000 2.083 25 Q HA -0.104 4.235 4.340 -0.001 0.000 0.198 25 Q C 2.289 178.220 176.000 -0.115 0.000 0.969 25 Q CA 1.163 56.894 55.803 -0.119 0.000 0.838 25 Q CB 0.033 28.670 28.738 -0.168 0.000 0.900 25 Q HN 0.376 nan 8.270 nan 0.000 0.436 26 I N 0.661 121.203 120.570 -0.047 0.000 2.226 26 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 26 I C 2.427 178.604 176.117 0.101 0.000 1.100 26 I CA 0.966 62.305 61.300 0.064 0.000 1.374 26 I CB -0.415 37.667 38.000 0.137 0.000 1.057 26 I HN 0.159 nan 8.210 nan 0.000 0.413 27 A N 0.839 123.692 122.820 0.055 0.000 1.908 27 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 27 A C 2.555 180.175 177.584 0.060 0.000 1.181 27 A CA 2.075 54.146 52.037 0.056 0.000 0.627 27 A CB -0.914 18.104 19.000 0.030 0.000 0.818 27 A HN 0.447 nan 8.150 nan 0.000 0.445 28 A N -1.179 121.657 122.820 0.026 0.000 1.902 28 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 28 A C 2.120 179.752 177.584 0.079 0.000 1.181 28 A CA 1.680 53.732 52.037 0.024 0.000 0.623 28 A CB -0.456 18.521 19.000 -0.038 0.000 0.818 28 A HN 0.529 nan 8.150 nan 0.000 0.443 29 Q N -0.283 119.566 119.800 0.082 0.000 2.119 29 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 29 Q C 2.322 178.517 176.000 0.324 0.000 0.972 29 Q CA 1.517 57.448 55.803 0.214 0.000 0.847 29 Q CB -0.791 28.062 28.738 0.192 0.000 0.903 29 Q HN 0.501 nan 8.270 nan 0.000 0.433 30 V N 1.879 121.943 119.914 0.250 0.000 2.343 30 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 30 V C 1.696 177.885 176.094 0.158 0.000 1.051 30 V CA 1.981 64.399 62.300 0.197 0.000 1.036 30 V CB -0.565 31.343 31.823 0.141 0.000 0.654 30 V HN 0.214 nan 8.190 nan 0.000 0.451 31 D N -1.020 119.464 120.400 0.139 0.000 2.117 31 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 31 D C 1.936 178.315 176.300 0.132 0.000 0.987 31 D CA 1.411 55.475 54.000 0.107 0.000 0.829 31 D CB -0.352 40.500 40.800 0.088 0.000 0.961 31 D HN 0.537 nan 8.370 nan 0.000 0.460 32 Y N 1.316 121.653 120.300 0.061 0.000 2.128 32 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 32 Y C 2.153 178.092 175.900 0.066 0.000 1.154 32 Y CA 1.211 59.351 58.100 0.068 0.000 1.149 32 Y CB -0.476 38.071 38.460 0.144 0.000 0.976 32 Y HN -0.052 nan 8.280 nan 0.000 0.505 33 I N -1.311 119.364 120.570 0.175 0.000 2.127 33 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 33 I C 2.264 178.348 176.117 -0.055 0.000 1.075 33 I CA 1.575 62.973 61.300 0.163 0.000 1.334 33 I CB -0.708 37.437 38.000 0.241 0.000 1.040 33 I HN 0.043 nan 8.210 nan 0.000 0.405 34 V N 0.894 120.795 119.914 -0.022 0.000 2.358 34 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 34 V C 2.673 178.683 176.094 -0.140 0.000 1.047 34 V CA 1.825 64.094 62.300 -0.051 0.000 1.035 34 V CB -0.949 30.874 31.823 0.001 0.000 0.658 34 V HN 0.500 nan 8.190 nan 0.000 0.452 35 A N 0.090 122.810 122.820 -0.166 0.000 1.978 35 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 35 A C 1.954 179.322 177.584 -0.359 0.000 1.170 35 A CA 1.862 53.779 52.037 -0.200 0.000 0.636 35 A CB -0.495 18.424 19.000 -0.136 0.000 0.810 35 A HN 0.614 nan 8.150 nan 0.000 0.448 36 N N -1.122 117.195 118.700 -0.639 0.000 2.336 36 N HA 0.112 4.851 4.740 -0.001 0.000 0.189 36 N C 1.021 176.005 175.510 -0.877 0.000 1.113 36 N CA 0.880 53.318 53.050 -1.021 0.000 0.858 36 N CB 0.403 37.612 38.487 -2.130 0.000 0.970 36 N HN 0.600 nan 8.380 nan 0.000 0.471 37 G N 0.737 109.243 108.800 -0.490 0.000 2.176 37 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.252 37 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.252 37 G C -0.239 174.617 174.900 -0.073 0.000 1.024 37 G CA -0.187 44.778 45.100 -0.225 0.000 0.755 37 G HN 0.198 nan 8.290 nan 0.000 0.507 38 W N -0.576 120.714 121.300 -0.017 0.000 2.253 38 W HA 0.678 5.337 4.660 -0.002 0.000 0.348 38 W C 0.735 177.269 176.519 0.024 0.000 1.229 38 W CA -1.560 55.789 57.345 0.006 0.000 1.335 38 W CB 0.264 29.704 29.460 -0.033 0.000 1.165 38 W HN 0.058 nan 8.180 nan 0.000 0.631 39 I N 3.977 124.731 120.570 0.307 0.000 2.306 39 I HA 0.155 4.324 4.170 -0.001 0.000 0.288 39 I C -1.996 174.162 176.117 0.068 0.000 1.036 39 I CA -1.913 59.491 61.300 0.173 0.000 1.221 39 I CB 0.630 38.756 38.000 0.210 0.000 1.385 39 I HN -0.182 nan 8.210 nan 0.000 0.472 40 P HA 0.173 nan 4.420 nan 0.000 0.274 40 P C -0.789 176.484 177.300 -0.045 0.000 1.231 40 P CA -0.415 62.670 63.100 -0.026 0.000 0.790 40 P CB 0.986 32.696 31.700 0.016 0.000 0.951 41 C N 3.173 122.428 119.300 -0.075 0.000 3.090 41 C HA 0.550 5.009 4.460 -0.001 0.000 0.347 41 C C -1.462 173.541 174.990 0.021 0.000 1.147 41 C CA -0.509 58.519 59.018 0.016 0.000 1.305 41 C CB 0.134 27.948 27.740 0.122 0.000 1.692 41 C HN 0.447 nan 8.230 nan 0.000 0.506 42 L N 4.214 125.526 121.223 0.149 0.000 2.325 42 L HA 0.699 5.038 4.340 -0.001 0.000 0.278 42 L C -0.142 176.908 176.870 0.301 0.000 1.023 42 L CA -0.100 54.844 54.840 0.173 0.000 0.811 42 L CB 1.605 43.762 42.059 0.163 0.000 1.249 42 L HN 0.664 nan 8.230 nan 0.000 0.431 43 E N 2.536 122.910 120.200 0.290 0.000 2.343 43 E HA 0.652 5.001 4.350 -0.001 0.000 0.270 43 E C -1.532 175.392 176.600 0.541 0.000 0.895 43 E CA -0.683 55.941 56.400 0.373 0.000 0.767 43 E CB 2.866 32.743 29.700 0.295 0.000 1.248 43 E HN 0.383 nan 8.360 nan 0.000 0.440 44 F N -0.770 119.328 119.950 0.246 0.000 2.645 44 F HA 0.912 5.438 4.527 -0.001 0.000 0.310 44 F C -1.443 174.131 175.800 -0.377 0.000 1.102 44 F CA -1.112 56.867 58.000 -0.034 0.000 0.952 44 F CB 1.526 40.413 39.000 -0.187 0.000 1.326 44 F HN 0.504 nan 8.300 nan 0.000 0.456 45 A N 1.446 123.888 122.820 -0.630 0.000 2.517 45 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 45 A C -0.966 176.405 177.584 -0.355 0.000 1.050 45 A CA -0.787 50.781 52.037 -0.782 0.000 0.694 45 A CB 1.180 19.192 19.000 -1.647 0.000 1.277 45 A HN 1.013 nan 8.150 nan 0.000 0.400 46 E N 1.693 121.785 120.200 -0.179 0.000 2.422 46 E HA 0.404 4.753 4.350 -0.001 0.000 0.260 46 E C 1.164 177.767 176.600 0.005 0.000 1.108 46 E CA -0.026 56.355 56.400 -0.032 0.000 0.943 46 E CB 0.765 30.471 29.700 0.009 0.000 0.961 46 E HN 0.902 nan 8.360 nan 0.000 0.443 47 A N 2.895 125.796 122.820 0.135 0.000 1.927 47 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 47 A C 1.606 179.274 177.584 0.140 0.000 1.185 47 A CA 2.117 54.311 52.037 0.261 0.000 0.639 47 A CB -0.712 18.445 19.000 0.262 0.000 0.820 47 A HN 0.769 nan 8.150 nan 0.000 0.451 48 D N -0.544 119.908 120.400 0.085 0.000 2.312 48 D HA -0.039 4.600 4.640 -0.001 0.000 0.211 48 D C 1.084 177.405 176.300 0.036 0.000 0.964 48 D CA 0.837 54.880 54.000 0.072 0.000 0.877 48 D CB -0.011 40.824 40.800 0.058 0.000 0.924 48 D HN 0.359 nan 8.370 nan 0.000 0.515 49 K N 0.073 120.451 120.400 -0.035 0.000 2.440 49 K HA 0.343 4.662 4.320 -0.001 0.000 0.206 49 K C 1.069 177.574 176.600 -0.158 0.000 1.025 49 K CA -0.124 56.116 56.287 -0.079 0.000 1.135 49 K CB 1.304 33.727 32.500 -0.128 0.000 0.856 49 K HN -0.031 nan 8.250 nan 0.000 0.502 50 A N 0.077 122.789 122.820 -0.181 0.000 1.911 50 A HA 0.098 4.417 4.320 -0.001 0.000 0.212 50 A C 0.395 177.882 177.584 -0.161 0.000 1.189 50 A CA 0.644 52.491 52.037 -0.316 0.000 0.639 50 A CB -0.037 18.491 19.000 -0.787 0.000 0.839 50 A HN 0.184 nan 8.150 nan 0.000 0.449 51 Y N -1.186 119.102 120.300 -0.020 0.000 2.387 51 Y HA 0.451 5.000 4.550 -0.002 0.000 0.330 51 Y C 0.563 176.440 175.900 -0.038 0.000 1.133 51 Y CA -0.915 57.130 58.100 -0.090 0.000 1.152 51 Y CB 1.260 39.641 38.460 -0.131 0.000 1.215 51 Y HN -0.082 nan 8.280 nan 0.000 0.466 52 V N 3.502 123.468 119.914 0.086 0.000 2.752 52 V HA 0.034 4.154 4.120 -0.001 0.000 0.306 52 V C 0.183 176.323 176.094 0.076 0.000 1.099 52 V CA 0.952 63.267 62.300 0.024 0.000 1.240 52 V CB 0.160 31.898 31.823 -0.141 0.000 0.887 52 V HN 0.920 nan 8.190 nan 0.000 0.499 53 S N 4.033 119.801 115.700 0.114 0.000 2.776 53 S HA 0.534 5.003 4.470 -0.001 0.000 0.292 53 S C -0.161 174.539 174.600 0.166 0.000 1.187 53 S CA -0.810 57.465 58.200 0.124 0.000 0.834 53 S CB 1.937 65.194 63.200 0.095 0.000 1.199 53 S HN 0.577 nan 8.310 nan 0.000 0.514 54 N N 0.508 119.284 118.700 0.127 0.000 2.170 54 N HA 0.084 4.824 4.740 -0.001 0.000 0.222 54 N C 1.204 176.736 175.510 0.036 0.000 1.218 54 N CA 0.305 53.423 53.050 0.113 0.000 0.889 54 N CB 0.306 38.844 38.487 0.085 0.000 1.083 54 N HN 0.824 nan 8.380 nan 0.000 0.520 55 E N 0.913 121.135 120.200 0.036 0.000 2.209 55 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 55 E C 0.853 177.398 176.600 -0.092 0.000 0.993 55 E CA 1.081 57.472 56.400 -0.015 0.000 0.819 55 E CB -0.280 29.426 29.700 0.011 0.000 0.745 55 E HN -0.029 nan 8.360 nan 0.000 0.477 56 S N 1.046 116.692 115.700 -0.091 0.000 2.481 56 S HA 0.097 4.566 4.470 -0.001 0.000 0.231 56 S C 1.958 176.064 174.600 -0.823 0.000 0.996 56 S CA 0.698 58.735 58.200 -0.271 0.000 0.942 56 S CB -0.099 63.059 63.200 -0.070 0.000 0.768 56 S HN 0.538 nan 8.310 nan 0.000 0.520 57 A N 1.262 123.585 122.820 -0.828 0.000 2.121 57 A HA 0.099 4.418 4.320 -0.001 0.000 0.218 57 A C 1.847 179.073 177.584 -0.596 0.000 1.154 57 A CA 0.470 51.834 52.037 -1.122 0.000 0.679 57 A CB -0.625 18.110 19.000 -0.443 0.000 0.795 57 A HN 0.532 nan 8.150 nan 0.000 0.458 58 I N -0.757 119.592 120.570 -0.368 0.000 2.530 58 I HA -0.243 3.926 4.170 -0.001 0.000 0.257 58 I C 2.059 178.079 176.117 -0.163 0.000 1.179 58 I CA 1.170 62.353 61.300 -0.195 0.000 1.440 58 I CB -0.050 37.875 38.000 -0.124 0.000 1.087 58 I HN 0.328 nan 8.210 nan 0.000 0.440 59 R N -0.570 119.784 120.500 -0.244 0.000 2.317 59 R HA 0.168 4.507 4.340 -0.001 0.000 0.208 59 R C 0.144 176.535 176.300 0.151 0.000 0.914 59 R CA -0.064 56.001 56.100 -0.058 0.000 1.060 59 R CB 0.101 30.384 30.300 -0.028 0.000 1.015 59 R HN 0.227 nan 8.270 nan 0.000 0.498 60 F N -0.478 119.413 119.950 -0.097 0.000 2.403 60 F HA 0.344 4.870 4.527 -0.001 0.000 0.326 60 F C 1.652 177.409 175.800 -0.073 0.000 1.081 60 F CA -1.331 56.604 58.000 -0.108 0.000 1.041 60 F CB 0.998 39.909 39.000 -0.149 0.000 1.234 60 F HN -0.005 nan 8.300 nan 0.000 0.503 61 G N 0.061 108.933 108.800 0.121 0.000 2.679 61 G HA2 0.035 3.995 3.960 -0.001 0.000 0.202 61 G HA3 0.035 3.995 3.960 -0.001 0.000 0.202 61 G C -0.193 174.739 174.900 0.053 0.000 1.566 61 G CA -0.503 44.626 45.100 0.049 0.000 1.074 61 G HN 0.516 nan 8.290 nan 0.000 0.564 62 S N 0.586 116.291 115.700 0.010 0.000 3.697 62 S HA 0.259 4.728 4.470 -0.001 0.000 0.207 62 S C 0.654 175.241 174.600 -0.022 0.000 1.459 62 S CA -0.131 58.074 58.200 0.008 0.000 1.122 62 S CB -0.047 63.154 63.200 0.001 0.000 1.311 62 S HN 0.864 nan 8.310 nan 0.000 0.487 63 V N -1.250 118.636 119.914 -0.045 0.000 2.991 63 V HA 0.281 4.400 4.120 -0.001 0.000 0.355 63 V C 1.222 177.244 176.094 -0.121 0.000 1.384 63 V CA -0.060 62.154 62.300 -0.143 0.000 1.171 63 V CB -0.294 31.352 31.823 -0.294 0.000 1.190 63 V HN 0.526 nan 8.190 nan 0.000 0.540 64 S N -1.145 114.588 115.700 0.055 0.000 2.527 64 S HA 0.036 4.506 4.470 -0.001 0.000 0.222 64 S C 0.913 175.526 174.600 0.022 0.000 0.985 64 S CA 0.302 58.589 58.200 0.145 0.000 0.921 64 S CB -0.934 62.369 63.200 0.171 0.000 0.772 64 S HN 0.625 nan 8.310 nan 0.000 0.529 65 C N 2.551 121.844 119.300 -0.012 0.000 2.419 65 C HA 0.167 4.626 4.460 -0.001 0.000 0.398 65 C C 1.470 176.430 174.990 -0.050 0.000 1.498 65 C CA -0.082 58.919 59.018 -0.029 0.000 1.494 65 C CB -1.995 25.738 27.740 -0.012 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 1.966 123.127 121.223 -0.103 0.000 4.001 66 L HA -0.243 4.096 4.340 -0.001 0.000 0.413 66 L C -0.041 176.727 176.870 -0.170 0.000 1.185 66 L CA 0.460 55.257 54.840 -0.072 0.000 0.963 66 L CB -1.696 40.390 42.059 0.045 0.000 1.976 66 L HN 0.829 nan 8.230 nan 0.000 0.939 67 Y N 0.129 120.156 120.300 -0.455 0.000 2.341 67 Y HA 0.616 5.165 4.550 -0.002 0.000 0.337 67 Y C -0.271 175.246 175.900 -0.639 0.000 1.014 67 Y CA -0.565 57.355 58.100 -0.300 0.000 1.111 67 Y CB 0.866 39.322 38.460 -0.008 0.000 1.194 67 Y HN 0.009 nan 8.280 nan 0.000 0.462 68 Y N 3.460 123.375 120.300 -0.642 0.000 2.479 68 Y HA 0.246 4.795 4.550 -0.001 0.000 0.338 68 Y C -0.509 175.057 175.900 -0.558 0.000 1.055 68 Y CA -1.505 56.370 58.100 -0.376 0.000 1.023 68 Y CB 1.294 39.644 38.460 -0.184 0.000 1.287 68 Y HN 0.558 nan 8.280 nan 0.000 0.447 69 D N 2.501 122.852 120.400 -0.082 0.000 2.357 69 D HA 0.084 4.723 4.640 -0.001 0.000 0.242 69 D C 0.045 176.368 176.300 0.038 0.000 1.153 69 D CA 0.543 54.543 54.000 0.001 0.000 0.918 69 D CB 0.584 41.455 40.800 0.118 0.000 1.181 69 D HN 0.708 nan 8.370 nan 0.000 0.435 70 N N 0.438 119.182 118.700 0.072 0.000 2.878 70 N HA -0.192 4.547 4.740 -0.001 0.000 0.247 70 N C 0.938 176.524 175.510 0.127 0.000 1.021 70 N CA 0.574 53.706 53.050 0.136 0.000 0.873 70 N CB -0.868 37.699 38.487 0.133 0.000 1.128 70 N HN 0.483 nan 8.380 nan 0.000 0.571 71 R N -0.524 119.958 120.500 -0.029 0.000 2.062 71 R HA 0.010 4.349 4.340 -0.001 0.000 0.229 71 R C 0.145 176.355 176.300 -0.151 0.000 1.128 71 R CA 0.927 56.923 56.100 -0.174 0.000 0.960 71 R CB -0.105 30.009 30.300 -0.310 0.000 0.855 71 R HN 0.186 nan 8.270 nan 0.000 0.432 72 Y N -0.125 120.204 120.300 0.048 0.000 2.526 72 Y HA -0.095 4.454 4.550 -0.002 0.000 0.330 72 Y C 0.412 176.483 175.900 0.284 0.000 1.156 72 Y CA -0.238 57.917 58.100 0.091 0.000 1.419 72 Y CB 0.160 38.656 38.460 0.059 0.000 1.250 72 Y HN 0.012 nan 8.280 nan 0.000 0.540 73 W N 0.423 121.776 121.300 0.088 0.000 2.767 73 W HA 0.483 5.142 4.660 -0.001 0.000 0.375 73 W C -0.400 176.030 176.519 -0.149 0.000 1.461 73 W CA -1.372 55.937 57.345 -0.061 0.000 1.415 73 W CB 0.356 29.770 29.460 -0.077 0.000 1.581 73 W HN 0.136 nan 8.180 nan 0.000 0.672 74 T N 2.325 116.760 114.554 -0.199 0.000 2.767 74 T HA 0.309 4.658 4.350 -0.001 0.000 0.288 74 T C 0.051 174.552 174.700 -0.332 0.000 0.963 74 T CA -0.575 61.258 62.100 -0.445 0.000 1.019 74 T CB 0.518 68.827 68.868 -0.932 0.000 0.923 74 T HN 0.224 nan 8.240 nan 0.000 0.468 75 M N 4.433 124.001 119.600 -0.054 0.000 2.238 75 M HA 0.139 4.618 4.480 -0.001 0.000 0.350 75 M C -0.314 176.181 176.300 0.325 0.000 1.321 75 M CA -0.326 55.056 55.300 0.138 0.000 1.097 75 M CB 0.437 33.097 32.600 0.099 0.000 1.713 75 M HN 0.702 nan 8.290 nan 0.000 0.455 76 W N 8.652 130.132 121.300 0.300 0.000 2.437 76 W HA 0.183 4.842 4.660 -0.002 0.000 0.312 76 W C -0.016 176.612 176.519 0.182 0.000 1.242 76 W CA -0.248 57.297 57.345 0.333 0.000 1.340 76 W CB 0.444 30.069 29.460 0.275 0.000 1.327 76 W HN 0.908 nan 8.180 nan 0.000 0.476 77 K N 1.866 122.029 120.400 -0.396 0.000 1.699 77 K HA -0.305 4.014 4.320 -0.001 0.000 0.127 77 K C -0.240 176.316 176.600 -0.073 0.000 1.157 77 K CA 1.752 57.847 56.287 -0.320 0.000 0.341 77 K CB -1.345 30.892 32.500 -0.439 0.000 0.645 77 K HN 0.542 nan 8.250 nan 0.000 0.848 78 L N 0.975 122.179 121.223 -0.031 0.000 2.309 78 L HA 0.503 4.842 4.340 -0.001 0.000 0.261 78 L C -2.419 174.427 176.870 -0.040 0.000 1.021 78 L CA -2.345 52.506 54.840 0.019 0.000 0.823 78 L CB 1.865 43.970 42.059 0.077 0.000 1.366 78 L HN 0.315 nan 8.230 nan 0.000 0.423 79 P HA 0.121 nan 4.420 nan 0.000 0.269 79 P C -0.765 176.175 177.300 -0.601 0.000 1.209 79 P CA 0.117 62.980 63.100 -0.395 0.000 0.776 79 P CB 0.343 31.645 31.700 -0.664 0.000 0.876 80 M N 2.523 121.929 119.600 -0.323 0.000 3.396 80 M HA 0.236 4.715 4.480 -0.001 0.000 0.255 80 M C -0.517 175.721 176.300 -0.103 0.000 1.398 80 M CA -0.210 55.005 55.300 -0.142 0.000 1.554 80 M CB -0.797 31.795 32.600 -0.013 0.000 1.070 80 M HN 0.160 nan 8.290 nan 0.000 0.587 81 F N 0.926 120.933 119.950 0.095 0.000 2.572 81 F HA 0.315 4.841 4.527 -0.001 0.000 0.370 81 F C 1.632 177.471 175.800 0.066 0.000 1.103 81 F CA 0.854 58.904 58.000 0.083 0.000 1.286 81 F CB 0.128 39.166 39.000 0.063 0.000 1.105 81 F HN 0.794 nan 8.300 nan 0.000 0.583 82 G N 1.032 109.976 108.800 0.239 0.000 2.168 82 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.263 82 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.263 82 G C 0.281 175.240 174.900 0.099 0.000 0.977 82 G CA -0.102 45.084 45.100 0.144 0.000 0.659 82 G HN 1.023 nan 8.290 nan 0.000 0.533 83 C N 0.969 120.325 119.300 0.093 0.000 2.624 83 C HA 0.671 5.130 4.460 -0.001 0.000 0.397 83 C C 1.519 176.539 174.990 0.050 0.000 1.331 83 C CA -0.125 58.932 59.018 0.066 0.000 1.716 83 C CB -0.517 27.257 27.740 0.057 0.000 2.452 83 C HN 0.478 nan 8.230 nan 0.000 0.586 84 R N 2.563 123.087 120.500 0.041 0.000 2.629 84 R HA 0.259 4.598 4.340 -0.001 0.000 0.386 84 R C -0.873 175.441 176.300 0.024 0.000 1.071 84 R CA -0.098 56.017 56.100 0.026 0.000 1.104 84 R CB 0.145 30.458 30.300 0.022 0.000 1.370 84 R HN 0.753 nan 8.270 nan 0.000 0.574 85 D N -0.061 120.358 120.400 0.032 0.000 2.575 85 D HA 0.216 4.856 4.640 -0.001 0.000 0.250 85 D C -2.104 174.219 176.300 0.037 0.000 1.279 85 D CA -2.337 51.681 54.000 0.031 0.000 0.925 85 D CB 2.114 42.934 40.800 0.032 0.000 1.261 85 D HN -0.227 nan 8.370 nan 0.000 0.567 86 P HA -0.116 nan 4.420 nan 0.000 0.216 86 P C 1.749 179.076 177.300 0.044 0.000 1.150 86 P CA 0.902 64.029 63.100 0.046 0.000 0.837 86 P CB 0.157 31.884 31.700 0.046 0.000 0.786 87 M N -0.860 118.762 119.600 0.037 0.000 2.159 87 M HA -0.182 4.297 4.480 -0.001 0.000 0.263 87 M C 2.205 178.527 176.300 0.037 0.000 1.063 87 M CA 1.651 56.971 55.300 0.033 0.000 1.110 87 M CB -1.717 30.900 32.600 0.027 0.000 1.374 87 M HN 0.097 nan 8.290 nan 0.000 0.411 88 Q N -0.173 119.652 119.800 0.042 0.000 2.096 88 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 88 Q C 2.056 178.091 176.000 0.058 0.000 0.982 88 Q CA 1.642 57.475 55.803 0.050 0.000 0.850 88 Q CB 0.090 28.859 28.738 0.052 0.000 0.901 88 Q HN 0.368 nan 8.270 nan 0.000 0.422 89 V N 0.699 120.645 119.914 0.054 0.000 2.358 89 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 89 V C 2.216 178.334 176.094 0.040 0.000 1.047 89 V CA 1.462 63.794 62.300 0.053 0.000 1.035 89 V CB -0.529 31.325 31.823 0.053 0.000 0.658 89 V HN 0.370 nan 8.190 nan 0.000 0.452 90 L N -0.563 120.683 121.223 0.037 0.000 2.083 90 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 90 L C 2.817 179.694 176.870 0.012 0.000 1.083 90 L CA 1.602 56.456 54.840 0.025 0.000 0.752 90 L CB -0.626 41.450 42.059 0.028 0.000 0.899 90 L HN 0.226 nan 8.230 nan 0.000 0.433 91 R N -0.253 120.261 120.500 0.024 0.000 2.081 91 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 91 R C 2.225 178.544 176.300 0.031 0.000 1.131 91 R CA 1.110 57.226 56.100 0.027 0.000 0.960 91 R CB -0.195 30.130 30.300 0.041 0.000 0.856 91 R HN 0.351 nan 8.270 nan 0.000 0.436 92 E N 0.674 120.907 120.200 0.056 0.000 2.107 92 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 92 E C 2.064 178.605 176.600 -0.098 0.000 0.982 92 E CA 0.815 57.265 56.400 0.084 0.000 0.809 92 E CB -0.111 29.705 29.700 0.193 0.000 0.756 92 E HN 0.380 nan 8.360 nan 0.000 0.459 93 I N 0.586 121.101 120.570 -0.090 0.000 2.163 93 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 93 I C 2.410 178.414 176.117 -0.188 0.000 1.085 93 I CA 0.867 62.076 61.300 -0.152 0.000 1.347 93 I CB -0.354 37.599 38.000 -0.078 0.000 1.044 93 I HN -0.057 nan 8.210 nan 0.000 0.408 94 V N 1.011 120.854 119.914 -0.119 0.000 2.295 94 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 94 V C 2.733 178.734 176.094 -0.155 0.000 1.049 94 V CA 2.074 64.308 62.300 -0.111 0.000 1.024 94 V CB -1.028 30.762 31.823 -0.056 0.000 0.648 94 V HN 0.511 nan 8.190 nan 0.000 0.447 95 A N -1.095 121.644 122.820 -0.135 0.000 1.908 95 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 95 A C 2.431 179.743 177.584 -0.455 0.000 1.181 95 A CA 2.224 54.189 52.037 -0.120 0.000 0.627 95 A CB -1.193 17.882 19.000 0.126 0.000 0.818 95 A HN 0.629 nan 8.150 nan 0.000 0.445 96 C N -0.150 118.599 119.300 -0.919 0.000 2.453 96 C HA -0.087 4.372 4.460 -0.001 0.000 0.277 96 C C 3.186 177.751 174.990 -0.708 0.000 1.262 96 C CA 2.221 60.306 59.018 -1.554 0.000 1.718 96 C CB -1.429 25.344 27.740 -1.612 0.000 2.031 96 C HN 0.739 nan 8.230 nan 0.000 0.480 97 T N -1.152 113.140 114.554 -0.437 0.000 2.915 97 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 97 T C 1.847 176.420 174.700 -0.211 0.000 1.071 97 T CA 1.748 63.695 62.100 -0.255 0.000 1.132 97 T CB -0.450 68.306 68.868 -0.186 0.000 0.878 97 T HN 0.731 nan 8.240 nan 0.000 0.479 98 K N 1.454 121.719 120.400 -0.226 0.000 2.031 98 K HA 0.175 4.494 4.320 -0.001 0.000 0.205 98 K C 2.642 179.112 176.600 -0.216 0.000 1.049 98 K CA 0.983 57.164 56.287 -0.175 0.000 0.939 98 K CB -0.573 31.847 32.500 -0.133 0.000 0.717 98 K HN 0.351 nan 8.250 nan 0.000 0.438 99 A N 0.231 122.878 122.820 -0.289 0.000 1.972 99 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 99 A C 0.525 177.643 177.584 -0.778 0.000 1.169 99 A CA 0.982 52.743 52.037 -0.461 0.000 0.635 99 A CB -0.184 18.613 19.000 -0.338 0.000 0.810 99 A HN 0.315 nan 8.150 nan 0.000 0.446 100 F N -0.733 119.059 119.950 -0.264 0.000 2.622 100 F HA 0.312 4.838 4.527 -0.001 0.000 0.338 100 F C -1.810 173.870 175.800 -0.201 0.000 1.334 100 F CA -1.733 56.126 58.000 -0.235 0.000 1.179 100 F CB 1.591 40.367 39.000 -0.373 0.000 1.471 100 F HN 0.059 nan 8.300 nan 0.000 0.576 101 P HA -0.077 nan 4.420 nan 0.000 0.226 101 P C 0.310 177.570 177.300 -0.066 0.000 1.153 101 P CA 1.234 64.289 63.100 -0.076 0.000 0.777 101 P CB 0.456 32.107 31.700 -0.082 0.000 0.794 102 D N -0.689 119.693 120.400 -0.030 0.000 2.402 102 D HA 0.254 4.893 4.640 -0.001 0.000 0.216 102 D C 0.652 176.913 176.300 -0.067 0.000 1.128 102 D CA -0.028 53.943 54.000 -0.048 0.000 0.833 102 D CB 0.666 41.460 40.800 -0.011 0.000 0.971 102 D HN 0.112 nan 8.370 nan 0.000 0.503 103 A N 0.149 122.939 122.820 -0.050 0.000 2.294 103 A HA 0.501 4.820 4.320 -0.001 0.000 0.330 103 A C -0.783 176.694 177.584 -0.179 0.000 1.133 103 A CA -0.500 51.505 52.037 -0.054 0.000 0.836 103 A CB 0.674 19.705 19.000 0.052 0.000 1.190 103 A HN -0.001 nan 8.150 nan 0.000 0.492 104 Y N 0.492 120.670 120.300 -0.202 0.000 2.377 104 Y HA 0.394 4.944 4.550 -0.001 0.000 0.330 104 Y C 0.268 176.105 175.900 -0.105 0.000 1.108 104 Y CA 0.563 58.525 58.100 -0.230 0.000 1.308 104 Y CB 1.011 39.249 38.460 -0.371 0.000 1.216 104 Y HN 0.315 nan 8.280 nan 0.000 0.518 105 V N 5.203 125.213 119.914 0.160 0.000 2.588 105 V HA 0.581 4.700 4.120 -0.001 0.000 0.304 105 V C -0.580 175.637 176.094 0.206 0.000 1.042 105 V CA -1.129 61.296 62.300 0.207 0.000 0.877 105 V CB 1.875 33.710 31.823 0.020 0.000 0.996 105 V HN 0.780 nan 8.190 nan 0.000 0.425 106 R N 3.884 124.523 120.500 0.232 0.000 2.750 106 R HA 0.833 5.172 4.340 -0.001 0.000 0.281 106 R C -1.750 174.466 176.300 -0.139 0.000 0.972 106 R CA -0.869 55.220 56.100 -0.018 0.000 0.912 106 R CB 2.216 32.443 30.300 -0.123 0.000 1.187 106 R HN 0.541 nan 8.270 nan 0.000 0.464 107 L N 3.579 124.577 121.223 -0.376 0.000 2.289 107 L HA 0.528 4.867 4.340 -0.001 0.000 0.285 107 L C -0.608 175.988 176.870 -0.456 0.000 1.049 107 L CA -0.395 54.193 54.840 -0.419 0.000 0.804 107 L CB 1.700 43.414 42.059 -0.575 0.000 1.195 107 L HN 0.666 nan 8.230 nan 0.000 0.428 108 V N 2.200 121.910 119.914 -0.340 0.000 3.141 108 V HA 1.075 5.194 4.120 -0.001 0.000 0.312 108 V C -0.699 175.123 176.094 -0.453 0.000 1.157 108 V CA -0.190 61.864 62.300 -0.411 0.000 1.041 108 V CB 1.459 32.996 31.823 -0.477 0.000 1.071 108 V HN 1.172 nan 8.190 nan 0.000 0.441 109 A N 1.209 123.693 122.820 -0.561 0.000 2.549 109 A HA 0.920 5.240 4.320 -0.001 0.000 0.297 109 A C -1.559 175.630 177.584 -0.657 0.000 1.061 109 A CA -0.446 51.303 52.037 -0.479 0.000 0.690 109 A CB 1.540 20.478 19.000 -0.103 0.000 1.287 109 A HN 0.886 nan 8.150 nan 0.000 0.402 110 F N 0.917 120.834 119.950 -0.055 0.000 2.480 110 F HA 0.513 5.039 4.527 -0.001 0.000 0.329 110 F C 0.122 175.891 175.800 -0.052 0.000 1.091 110 F CA -0.657 57.299 58.000 -0.074 0.000 0.972 110 F CB 1.930 40.930 39.000 0.001 0.000 1.150 110 F HN 0.539 nan 8.300 nan 0.000 0.467 111 D N 1.970 122.409 120.400 0.065 0.000 2.349 111 D HA 0.107 4.746 4.640 -0.001 0.000 0.232 111 D C 0.553 176.949 176.300 0.160 0.000 1.071 111 D CA -0.350 53.717 54.000 0.111 0.000 0.832 111 D CB 0.757 41.521 40.800 -0.060 0.000 1.086 111 D HN 0.576 nan 8.370 nan 0.000 0.504 112 N N 3.439 122.256 118.700 0.195 0.000 2.422 112 N HA -0.125 4.615 4.740 -0.001 0.000 0.181 112 N C 0.862 176.430 175.510 0.097 0.000 1.080 112 N CA 0.538 53.671 53.050 0.138 0.000 0.893 112 N CB 0.157 38.734 38.487 0.149 0.000 0.973 112 N HN 0.390 nan 8.380 nan 0.000 0.456 113 Q N 1.037 120.904 119.800 0.111 0.000 2.062 113 Q HA 0.074 4.413 4.340 -0.001 0.000 0.196 113 Q C 1.386 177.424 176.000 0.064 0.000 0.967 113 Q CA 1.107 56.960 55.803 0.084 0.000 0.832 113 Q CB -0.044 28.753 28.738 0.099 0.000 0.899 113 Q HN 0.503 nan 8.270 nan 0.000 0.442 114 K N 0.661 121.101 120.400 0.067 0.000 2.365 114 K HA -0.023 4.296 4.320 -0.001 0.000 0.197 114 K C 0.233 176.852 176.600 0.032 0.000 1.042 114 K CA -0.073 56.239 56.287 0.041 0.000 0.987 114 K CB 0.174 32.691 32.500 0.028 0.000 0.779 114 K HN 0.164 nan 8.250 nan 0.000 0.484 115 Q N 1.025 120.850 119.800 0.043 0.000 2.448 115 Q HA -0.201 4.138 4.340 -0.001 0.000 0.356 115 Q C -1.634 174.385 176.000 0.032 0.000 1.430 115 Q CA 0.133 55.956 55.803 0.033 0.000 1.011 115 Q CB -0.883 27.863 28.738 0.014 0.000 1.203 115 Q HN 0.110 nan 8.270 nan 0.000 0.351 116 V N 1.474 121.422 119.914 0.057 0.000 3.147 116 V HA 0.285 4.404 4.120 -0.001 0.000 0.299 116 V C -1.032 175.134 176.094 0.118 0.000 1.302 116 V CA -0.547 61.791 62.300 0.063 0.000 1.015 116 V CB 2.186 34.010 31.823 0.001 0.000 1.086 116 V HN 0.522 nan 8.190 nan 0.000 0.437 117 Q N 2.702 122.597 119.800 0.159 0.000 2.289 117 Q HA 0.217 4.556 4.340 -0.001 0.000 0.273 117 Q C 0.088 175.977 176.000 -0.186 0.000 1.029 117 Q CA 0.458 56.264 55.803 0.006 0.000 0.896 117 Q CB 1.030 29.750 28.738 -0.029 0.000 1.182 117 Q HN 0.743 nan 8.270 nan 0.000 0.385 118 I N 4.166 124.522 120.570 -0.358 0.000 4.035 118 I HA 0.133 4.302 4.170 -0.001 0.000 0.321 118 I C -0.452 175.424 176.117 -0.402 0.000 1.289 118 I CA 0.192 61.193 61.300 -0.498 0.000 1.236 118 I CB 0.646 38.028 38.000 -1.030 0.000 1.076 118 I HN 0.803 nan 8.210 nan 0.000 0.418 119 M N -1.548 117.866 119.600 -0.309 0.000 2.833 119 M HA 0.803 5.282 4.480 -0.001 0.000 0.270 119 M C -0.712 175.495 176.300 -0.154 0.000 1.209 119 M CA -0.410 54.805 55.300 -0.142 0.000 0.826 119 M CB 1.482 34.108 32.600 0.042 0.000 1.657 119 M HN -0.206 nan 8.290 nan 0.000 0.492 120 G N 0.904 109.674 108.800 -0.050 0.000 2.443 120 G HA2 0.610 4.569 3.960 -0.001 0.000 0.303 120 G HA3 0.610 4.569 3.960 -0.001 0.000 0.303 120 G C -2.001 172.922 174.900 0.040 0.000 1.613 120 G CA -0.491 44.527 45.100 -0.138 0.000 0.879 120 G HN 1.824 nan 8.290 nan 0.000 0.632 121 F N -0.282 119.644 119.950 -0.040 0.000 2.719 121 F HA 0.748 5.274 4.527 -0.001 0.000 0.309 121 F C -1.363 174.450 175.800 0.022 0.000 1.138 121 F CA -1.602 56.412 58.000 0.023 0.000 0.943 121 F CB 1.200 40.308 39.000 0.180 0.000 1.304 121 F HN 0.563 nan 8.300 nan 0.000 0.445 122 L N 2.713 124.056 121.223 0.200 0.000 2.410 122 L HA 0.467 4.806 4.340 -0.001 0.000 0.273 122 L C 0.680 177.625 176.870 0.125 0.000 1.152 122 L CA 0.223 55.090 54.840 0.045 0.000 0.855 122 L CB 1.490 43.477 42.059 -0.121 0.000 1.129 122 L HN 0.804 nan 8.230 nan 0.000 0.463 123 V N 1.085 121.012 119.914 0.022 0.000 3.635 123 V HA 0.343 4.463 4.120 -0.001 0.000 0.266 123 V C 0.226 176.302 176.094 -0.030 0.000 1.316 123 V CA 0.098 62.421 62.300 0.038 0.000 1.060 123 V CB -0.254 31.569 31.823 0.001 0.000 0.820 123 V HN 0.837 nan 8.190 nan 0.000 0.447 124 Q N 1.569 121.325 119.800 -0.072 0.000 2.309 124 Q HA 0.560 4.899 4.340 -0.001 0.000 0.273 124 Q C -1.088 174.770 176.000 -0.236 0.000 1.040 124 Q CA -0.789 54.932 55.803 -0.137 0.000 0.834 124 Q CB 2.729 31.389 28.738 -0.131 0.000 1.345 124 Q HN 0.684 nan 8.270 nan 0.000 0.414 125 R N 2.726 123.020 120.500 -0.344 0.000 2.740 125 R HA 0.690 5.029 4.340 -0.001 0.000 0.282 125 R C -2.644 173.342 176.300 -0.525 0.000 0.969 125 R CA -1.729 53.987 56.100 -0.641 0.000 0.918 125 R CB 1.585 31.544 30.300 -0.568 0.000 1.175 125 R HN 0.350 nan 8.270 nan 0.000 0.464 126 P HA 0.021 nan 4.420 nan 0.000 0.267 126 P C -0.502 176.691 177.300 -0.178 0.000 1.200 126 P CA -0.123 62.777 63.100 -0.332 0.000 0.772 126 P CB 0.808 32.325 31.700 -0.305 0.000 0.855 127 K N 0.598 120.942 120.400 -0.094 0.000 2.283 127 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 127 K C 1.621 178.237 176.600 0.026 0.000 1.048 127 K CA 1.759 58.033 56.287 -0.023 0.000 0.948 127 K CB -0.374 32.114 32.500 -0.020 0.000 0.742 127 K HN 0.628 nan 8.250 nan 0.000 0.458 128 T N -1.776 112.786 114.554 0.014 0.000 3.113 128 T HA 0.207 4.556 4.350 -0.001 0.000 0.256 128 T C 0.698 175.455 174.700 0.095 0.000 1.131 128 T CA -0.155 61.973 62.100 0.046 0.000 1.074 128 T CB 0.068 68.955 68.868 0.032 0.000 0.944 128 T HN 0.058 nan 8.240 nan 0.000 0.516 129 A N 1.707 124.605 122.820 0.130 0.000 2.524 129 A HA 0.425 4.744 4.320 -0.001 0.000 0.250 129 A C 1.023 178.796 177.584 0.316 0.000 1.078 129 A CA -0.439 51.750 52.037 0.254 0.000 0.761 129 A CB 0.007 19.181 19.000 0.290 0.000 1.012 129 A HN 0.511 nan 8.150 nan 0.000 0.500 130 R N 1.230 121.867 120.500 0.227 0.000 2.596 130 R HA 0.067 4.406 4.340 -0.001 0.000 0.369 130 R C -0.486 175.863 176.300 0.082 0.000 1.042 130 R CA 0.314 56.474 56.100 0.099 0.000 1.120 130 R CB 0.516 30.840 30.300 0.040 0.000 1.353 130 R HN 0.860 nan 8.270 nan 0.000 0.564 131 D N 0.294 120.834 120.400 0.232 0.000 2.388 131 D HA -0.003 4.636 4.640 -0.001 0.000 0.221 131 D C 0.159 176.604 176.300 0.242 0.000 1.133 131 D CA -0.299 53.809 54.000 0.181 0.000 0.831 131 D CB -0.242 40.672 40.800 0.189 0.000 0.962 131 D HN 0.164 nan 8.370 nan 0.000 0.502 132 F N -1.036 118.966 119.950 0.085 0.000 2.603 132 F HA 0.710 5.236 4.527 -0.001 0.000 0.317 132 F C -1.006 174.800 175.800 0.009 0.000 1.066 132 F CA -1.109 56.935 58.000 0.074 0.000 0.941 132 F CB 1.474 40.568 39.000 0.157 0.000 1.291 132 F HN -0.356 nan 8.300 nan 0.000 0.472 133 Q N 2.889 122.616 119.800 -0.122 0.000 2.342 133 Q HA 0.458 4.797 4.340 -0.001 0.000 0.267 133 Q C -2.700 173.256 176.000 -0.073 0.000 1.038 133 Q CA -2.074 53.580 55.803 -0.249 0.000 0.832 133 Q CB 2.230 30.835 28.738 -0.222 0.000 1.323 133 Q HN 0.481 nan 8.270 nan 0.000 0.448 134 P HA 0.046 nan 4.420 nan 0.000 0.272 134 P C 0.162 177.449 177.300 -0.022 0.000 1.223 134 P CA 0.139 63.250 63.100 0.019 0.000 0.784 134 P CB 0.728 32.417 31.700 -0.018 0.000 0.923 135 A N 3.628 126.459 122.820 0.019 0.000 1.909 135 A HA -0.284 4.035 4.320 -0.001 0.000 0.221 135 A C 1.780 179.344 177.584 -0.033 0.000 1.223 135 A CA 2.456 54.497 52.037 0.006 0.000 0.658 135 A CB -1.606 17.422 19.000 0.046 0.000 0.831 135 A HN 0.781 nan 8.150 nan 0.000 0.462 136 N N -1.046 117.638 118.700 -0.028 0.000 2.550 136 N HA -0.069 4.670 4.740 -0.001 0.000 0.186 136 N C 0.862 176.328 175.510 -0.074 0.000 1.110 136 N CA 0.904 53.933 53.050 -0.035 0.000 0.912 136 N CB -0.123 38.353 38.487 -0.019 0.000 0.968 136 N HN 0.493 nan 8.380 nan 0.000 0.448 137 K N 0.408 120.741 120.400 -0.112 0.000 2.397 137 K HA 0.211 4.530 4.320 -0.001 0.000 0.202 137 K C 1.218 177.672 176.600 -0.243 0.000 1.022 137 K CA -0.232 55.964 56.287 -0.151 0.000 1.141 137 K CB 0.492 32.905 32.500 -0.144 0.000 0.857 137 K HN 0.109 nan 8.250 nan 0.000 0.514 138 R N 0.784 121.090 120.500 -0.323 0.000 2.115 138 R HA -0.028 4.311 4.340 -0.001 0.000 0.226 138 R C 0.766 176.616 176.300 -0.750 0.000 1.100 138 R CA 0.877 56.581 56.100 -0.660 0.000 0.980 138 R CB 0.286 30.066 30.300 -0.867 0.000 0.875 138 R HN 0.057 nan 8.270 nan 0.000 0.445 139 S N -0.765 114.715 115.700 -0.366 0.000 2.542 139 S HA 0.617 5.086 4.470 -0.001 0.000 0.293 139 S C -0.222 174.328 174.600 -0.083 0.000 1.089 139 S CA -0.954 57.154 58.200 -0.154 0.000 0.961 139 S CB 2.170 65.412 63.200 0.070 0.000 1.062 139 S HN 0.002 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.888 119.914 -0.043 0.000 2.409 140 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556