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_P DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.652 32.600 0.087 0.000 1.302 3 V N 1.778 121.750 119.914 0.097 0.000 2.347 3 V HA 0.311 4.427 4.120 -0.007 0.000 0.280 3 V C -0.500 175.686 176.094 0.153 0.000 1.021 3 V CA -0.385 61.987 62.300 0.121 0.000 0.847 3 V CB 1.596 33.462 31.823 0.070 0.000 0.990 3 V HN 0.837 nan 8.190 nan 0.000 0.444 4 W N 4.187 125.500 121.300 0.021 0.000 2.322 4 W HA 0.083 4.739 4.660 -0.006 0.000 0.328 4 W C 0.552 177.082 176.519 0.018 0.000 1.395 4 W CA 0.337 57.698 57.345 0.027 0.000 1.267 4 W CB 1.057 30.543 29.460 0.043 0.000 1.259 4 W HN 0.581 nan 8.180 nan 0.000 0.560 5 T N 7.926 122.292 114.554 -0.313 0.000 2.851 5 T HA 0.135 4.480 4.350 -0.007 0.000 0.298 5 T C -0.978 173.664 174.700 -0.096 0.000 0.977 5 T CA -1.352 60.639 62.100 -0.181 0.000 1.126 5 T CB 1.250 69.984 68.868 -0.223 0.000 0.916 5 T HN 0.381 nan 8.240 nan 0.000 0.529 6 P HA 0.162 nan 4.420 nan 0.000 0.255 6 P C -0.259 177.036 177.300 -0.007 0.000 1.248 6 P CA 0.023 63.144 63.100 0.035 0.000 0.807 6 P CB 0.246 31.975 31.700 0.049 0.000 1.150 7 V N 1.084 120.974 119.914 -0.040 0.000 2.394 7 V HA 0.222 4.337 4.120 -0.007 0.000 0.282 7 V C 0.476 176.535 176.094 -0.058 0.000 1.031 7 V CA -0.697 61.577 62.300 -0.043 0.000 0.881 7 V CB -0.008 31.789 31.823 -0.044 0.000 0.982 7 V HN 0.121 nan 8.190 nan 0.000 0.451 8 N N 3.441 122.117 118.700 -0.040 0.000 2.707 8 N HA -0.247 4.488 4.740 -0.007 0.000 0.253 8 N C 0.322 175.816 175.510 -0.026 0.000 0.998 8 N CA 0.886 53.920 53.050 -0.027 0.000 0.751 8 N CB -0.794 37.668 38.487 -0.042 0.000 0.920 8 N HN 0.872 nan 8.380 nan 0.000 0.539 9 N N 0.168 118.856 118.700 -0.020 0.000 2.599 9 N HA 0.043 4.778 4.740 -0.007 0.000 0.309 9 N C -0.812 174.726 175.510 0.046 0.000 1.743 9 N CA -0.401 52.638 53.050 -0.018 0.000 0.918 9 N CB 0.354 38.775 38.487 -0.110 0.000 1.339 9 N HN 0.134 nan 8.380 nan 0.000 0.493 10 K N 0.886 121.333 120.400 0.079 0.000 2.295 10 K HA 0.202 4.518 4.320 -0.007 0.000 0.270 10 K C 0.185 176.895 176.600 0.184 0.000 1.011 10 K CA 0.156 56.476 56.287 0.055 0.000 0.953 10 K CB 1.055 33.501 32.500 -0.090 0.000 0.956 10 K HN 0.211 nan 8.250 nan 0.000 0.477 11 M N 1.202 120.888 119.600 0.144 0.000 2.852 11 M HA 0.370 4.845 4.480 -0.007 0.000 0.301 11 M C -0.199 176.198 176.300 0.162 0.000 1.229 11 M CA -0.519 54.890 55.300 0.180 0.000 0.832 11 M CB 0.724 33.407 32.600 0.139 0.000 1.726 11 M HN 0.513 nan 8.290 nan 0.000 0.497 12 F N 0.422 120.468 119.950 0.160 0.000 2.733 12 F HA 0.209 4.732 4.527 -0.006 0.000 0.380 12 F C 0.406 176.243 175.800 0.062 0.000 1.324 12 F CA 0.047 58.112 58.000 0.107 0.000 1.178 12 F CB 0.520 39.575 39.000 0.092 0.000 1.093 12 F HN 0.548 nan 8.300 nan 0.000 0.512 13 E N -0.999 119.289 120.200 0.146 0.000 3.148 13 E HA -0.239 4.107 4.350 -0.007 0.000 0.288 13 E C 0.012 176.671 176.600 0.100 0.000 1.422 13 E CA 1.181 57.628 56.400 0.077 0.000 1.799 13 E CB -1.169 28.517 29.700 -0.023 0.000 1.952 13 E HN 0.137 nan 8.360 nan 0.000 0.525 14 T N 1.117 115.655 114.554 -0.025 0.000 2.831 14 T HA 0.265 4.611 4.350 -0.007 0.000 0.291 14 T C 0.909 175.560 174.700 -0.082 0.000 0.981 14 T CA 1.203 63.178 62.100 -0.208 0.000 1.174 14 T CB -0.541 68.046 68.868 -0.467 0.000 0.929 14 T HN 0.448 nan 8.240 nan 0.000 0.532 15 F N 0.159 120.178 119.950 0.114 0.000 2.411 15 F HA -0.314 4.213 4.527 -0.000 0.000 0.393 15 F C 2.023 177.906 175.800 0.140 0.000 0.576 15 F CA 0.407 58.453 58.000 0.077 0.000 1.609 15 F CB -2.038 36.936 39.000 -0.043 0.000 2.186 15 F HN 0.665 nan 8.300 nan 0.000 0.274 16 S N -0.777 115.142 115.700 0.366 0.000 2.515 16 S HA -0.092 4.373 4.470 -0.007 0.000 0.231 16 S C 0.951 175.682 174.600 0.219 0.000 0.987 16 S CA 1.054 59.427 58.200 0.288 0.000 0.936 16 S CB -0.389 62.982 63.200 0.285 0.000 0.766 16 S HN 0.511 nan 8.310 nan 0.000 0.528 17 Y N 1.443 121.863 120.300 0.199 0.000 2.466 17 Y HA 0.499 5.045 4.550 -0.006 0.000 0.272 17 Y C 0.816 176.817 175.900 0.169 0.000 1.169 17 Y CA -0.561 57.660 58.100 0.201 0.000 1.285 17 Y CB -0.106 38.455 38.460 0.168 0.000 1.078 17 Y HN 0.226 nan 8.280 nan 0.000 0.523 18 L N 0.487 121.865 121.223 0.258 0.000 2.365 18 L HA 0.419 4.754 4.340 -0.007 0.000 0.267 18 L C -2.005 174.925 176.870 0.100 0.000 1.033 18 L CA -2.318 52.615 54.840 0.154 0.000 0.802 18 L CB 0.597 42.716 42.059 0.099 0.000 1.267 18 L HN -0.141 nan 8.230 nan 0.000 0.457 19 P HA 0.090 nan 4.420 nan 0.000 0.266 19 P C -2.474 174.838 177.300 0.020 0.000 1.193 19 P CA -0.715 62.408 63.100 0.038 0.000 0.770 19 P CB -0.485 31.223 31.700 0.013 0.000 0.836 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.225 177.062 177.300 -0.021 0.000 1.195 20 P CA 0.295 63.407 63.100 0.021 0.000 0.768 20 P CB 0.283 32.004 31.700 0.035 0.000 0.838 21 L N 2.349 123.547 121.223 -0.043 0.000 2.410 21 L HA 0.116 4.451 4.340 -0.007 0.000 0.273 21 L C 1.512 178.351 176.870 -0.051 0.000 1.152 21 L CA -0.149 54.635 54.840 -0.095 0.000 0.855 21 L CB 0.019 41.984 42.059 -0.156 0.000 1.129 21 L HN 0.508 nan 8.230 nan 0.000 0.463 22 T N -1.737 112.780 114.554 -0.061 0.000 2.726 22 T HA 0.043 4.389 4.350 -0.007 0.000 0.294 22 T C 0.865 175.548 174.700 -0.027 0.000 1.013 22 T CA -0.742 61.337 62.100 -0.036 0.000 0.996 22 T CB 1.055 69.899 68.868 -0.039 0.000 1.016 22 T HN 0.512 nan 8.240 nan 0.000 0.529 23 D N -0.206 120.186 120.400 -0.013 0.000 2.144 23 D HA -0.100 4.535 4.640 -0.007 0.000 0.200 23 D C 1.856 178.154 176.300 -0.004 0.000 0.978 23 D CA 1.195 55.194 54.000 -0.001 0.000 0.833 23 D CB -0.147 40.653 40.800 -0.000 0.000 0.961 23 D HN 0.837 nan 8.370 nan 0.000 0.470 24 E N 0.632 120.823 120.200 -0.016 0.000 2.110 24 E HA -0.195 4.150 4.350 -0.007 0.000 0.193 24 E C 1.942 178.521 176.600 -0.035 0.000 0.988 24 E CA 0.888 57.276 56.400 -0.020 0.000 0.804 24 E CB 0.175 29.860 29.700 -0.024 0.000 0.745 24 E HN 0.299 nan 8.360 nan 0.000 0.458 25 Q N -0.060 119.702 119.800 -0.063 0.000 2.123 25 Q HA -0.079 4.257 4.340 -0.007 0.000 0.199 25 Q C 2.280 178.211 176.000 -0.116 0.000 0.966 25 Q CA 1.013 56.745 55.803 -0.118 0.000 0.845 25 Q CB 0.074 28.710 28.738 -0.170 0.000 0.907 25 Q HN 0.365 nan 8.270 nan 0.000 0.439 26 I N 0.620 121.161 120.570 -0.050 0.000 2.179 26 I HA -0.297 3.869 4.170 -0.007 0.000 0.242 26 I C 2.414 178.590 176.117 0.098 0.000 1.088 26 I CA 0.996 62.331 61.300 0.059 0.000 1.357 26 I CB -0.395 37.684 38.000 0.131 0.000 1.051 26 I HN 0.169 nan 8.210 nan 0.000 0.409 27 A N 0.804 123.657 122.820 0.056 0.000 1.917 27 A HA -0.251 4.065 4.320 -0.007 0.000 0.219 27 A C 2.550 180.172 177.584 0.063 0.000 1.182 27 A CA 2.127 54.199 52.037 0.058 0.000 0.633 27 A CB -0.964 18.056 19.000 0.033 0.000 0.819 27 A HN 0.455 nan 8.150 nan 0.000 0.448 28 A N -1.185 121.652 122.820 0.029 0.000 1.908 28 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 28 A C 2.117 179.749 177.584 0.080 0.000 1.181 28 A CA 1.785 53.838 52.037 0.027 0.000 0.627 28 A CB -0.497 18.482 19.000 -0.034 0.000 0.818 28 A HN 0.526 nan 8.150 nan 0.000 0.445 29 Q N -0.291 119.557 119.800 0.079 0.000 2.084 29 Q HA -0.101 4.234 4.340 -0.007 0.000 0.202 29 Q C 2.347 178.543 176.000 0.326 0.000 0.978 29 Q CA 1.574 57.504 55.803 0.212 0.000 0.844 29 Q CB -0.909 27.950 28.738 0.201 0.000 0.898 29 Q HN 0.501 nan 8.270 nan 0.000 0.426 30 V N 1.921 121.986 119.914 0.252 0.000 2.343 30 V HA -0.240 3.876 4.120 -0.007 0.000 0.247 30 V C 1.729 177.921 176.094 0.162 0.000 1.051 30 V CA 2.000 64.420 62.300 0.200 0.000 1.036 30 V CB -0.612 31.297 31.823 0.143 0.000 0.654 30 V HN 0.228 nan 8.190 nan 0.000 0.451 31 D N -1.015 119.469 120.400 0.140 0.000 2.149 31 D HA -0.217 4.418 4.640 -0.007 0.000 0.198 31 D C 1.913 178.296 176.300 0.139 0.000 0.990 31 D CA 1.503 55.570 54.000 0.110 0.000 0.839 31 D CB -0.308 40.546 40.800 0.090 0.000 0.948 31 D HN 0.575 nan 8.370 nan 0.000 0.460 32 Y N 1.182 121.525 120.300 0.071 0.000 2.181 32 Y HA -0.130 4.414 4.550 -0.010 0.000 0.288 32 Y C 2.176 178.126 175.900 0.083 0.000 1.146 32 Y CA 1.037 59.185 58.100 0.080 0.000 1.164 32 Y CB -0.416 38.137 38.460 0.155 0.000 0.982 32 Y HN -0.075 nan 8.280 nan 0.000 0.515 33 I N -1.248 119.431 120.570 0.181 0.000 2.163 33 I HA -0.342 3.824 4.170 -0.007 0.000 0.243 33 I C 2.258 178.348 176.117 -0.046 0.000 1.085 33 I CA 1.487 62.890 61.300 0.172 0.000 1.347 33 I CB -0.687 37.460 38.000 0.246 0.000 1.044 33 I HN 0.053 nan 8.210 nan 0.000 0.408 34 V N 0.960 120.862 119.914 -0.020 0.000 2.307 34 V HA -0.269 3.847 4.120 -0.007 0.000 0.245 34 V C 2.707 178.712 176.094 -0.148 0.000 1.045 34 V CA 1.958 64.227 62.300 -0.053 0.000 1.024 34 V CB -0.988 30.834 31.823 -0.002 0.000 0.651 34 V HN 0.506 nan 8.190 nan 0.000 0.449 35 A N 0.099 122.819 122.820 -0.167 0.000 2.024 35 A HA -0.215 4.101 4.320 -0.007 0.000 0.220 35 A C 1.933 179.298 177.584 -0.365 0.000 1.164 35 A CA 1.904 53.820 52.037 -0.202 0.000 0.643 35 A CB -0.544 18.378 19.000 -0.131 0.000 0.806 35 A HN 0.638 nan 8.150 nan 0.000 0.451 36 N N -1.085 117.225 118.700 -0.650 0.000 2.336 36 N HA 0.106 4.842 4.740 -0.007 0.000 0.189 36 N C 1.058 176.034 175.510 -0.891 0.000 1.113 36 N CA 0.876 53.309 53.050 -1.027 0.000 0.858 36 N CB 0.353 37.572 38.487 -2.114 0.000 0.970 36 N HN 0.610 nan 8.380 nan 0.000 0.471 37 G N 0.728 109.225 108.800 -0.504 0.000 2.160 37 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.251 37 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.251 37 G C -0.215 174.627 174.900 -0.096 0.000 1.008 37 G CA -0.188 44.766 45.100 -0.243 0.000 0.724 37 G HN 0.206 nan 8.290 nan 0.000 0.514 38 W N -0.547 120.741 121.300 -0.020 0.000 2.183 38 W HA 0.665 5.327 4.660 0.004 0.000 0.348 38 W C 0.738 177.270 176.519 0.023 0.000 1.257 38 W CA -1.528 55.821 57.345 0.005 0.000 1.324 38 W CB 0.222 29.663 29.460 -0.031 0.000 1.144 38 W HN 0.049 nan 8.180 nan 0.000 0.622 39 I N 4.089 124.846 120.570 0.312 0.000 2.297 39 I HA 0.140 4.305 4.170 -0.007 0.000 0.291 39 I C -1.946 174.217 176.117 0.077 0.000 1.033 39 I CA -1.860 59.549 61.300 0.181 0.000 1.253 39 I CB 0.521 38.655 38.000 0.223 0.000 1.396 39 I HN -0.180 nan 8.210 nan 0.000 0.476 40 P HA 0.178 nan 4.420 nan 0.000 0.275 40 P C -0.810 176.469 177.300 -0.035 0.000 1.228 40 P CA -0.445 62.643 63.100 -0.020 0.000 0.786 40 P CB 1.030 32.742 31.700 0.018 0.000 0.927 41 C N 3.303 122.567 119.300 -0.060 0.000 3.090 41 C HA 0.561 5.017 4.460 -0.007 0.000 0.347 41 C C -1.495 173.512 174.990 0.029 0.000 1.147 41 C CA -0.516 58.518 59.018 0.027 0.000 1.305 41 C CB 0.087 27.907 27.740 0.133 0.000 1.692 41 C HN 0.451 nan 8.230 nan 0.000 0.506 42 L N 4.156 125.473 121.223 0.157 0.000 2.325 42 L HA 0.700 5.036 4.340 -0.007 0.000 0.278 42 L C -0.092 176.958 176.870 0.300 0.000 1.023 42 L CA -0.093 54.853 54.840 0.177 0.000 0.811 42 L CB 1.603 43.764 42.059 0.169 0.000 1.249 42 L HN 0.659 nan 8.230 nan 0.000 0.431 43 E N 2.327 122.693 120.200 0.276 0.000 2.317 43 E HA 0.630 4.975 4.350 -0.007 0.000 0.270 43 E C -1.542 175.373 176.600 0.525 0.000 0.885 43 E CA -0.649 55.959 56.400 0.346 0.000 0.760 43 E CB 2.825 32.671 29.700 0.244 0.000 1.227 43 E HN 0.378 nan 8.360 nan 0.000 0.434 44 F N -0.444 119.677 119.950 0.285 0.000 2.643 44 F HA 0.927 5.451 4.527 -0.005 0.000 0.314 44 F C -1.318 174.314 175.800 -0.279 0.000 1.096 44 F CA -1.087 56.944 58.000 0.052 0.000 0.953 44 F CB 1.474 40.393 39.000 -0.135 0.000 1.345 44 F HN 0.490 nan 8.300 nan 0.000 0.468 45 A N 1.142 123.633 122.820 -0.548 0.000 2.547 45 A HA 0.567 4.883 4.320 -0.007 0.000 0.297 45 A C -1.136 176.243 177.584 -0.341 0.000 1.056 45 A CA -0.829 50.770 52.037 -0.730 0.000 0.688 45 A CB 1.269 19.338 19.000 -1.553 0.000 1.282 45 A HN 1.000 nan 8.150 nan 0.000 0.400 46 E N 1.594 121.682 120.200 -0.188 0.000 2.404 46 E HA 0.474 4.820 4.350 -0.007 0.000 0.261 46 E C 1.157 177.750 176.600 -0.012 0.000 1.074 46 E CA -0.082 56.293 56.400 -0.041 0.000 0.917 46 E CB 0.971 30.672 29.700 0.001 0.000 0.965 46 E HN 0.951 nan 8.360 nan 0.000 0.433 47 A N 3.315 126.209 122.820 0.123 0.000 1.915 47 A HA -0.310 4.006 4.320 -0.007 0.000 0.220 47 A C 1.597 179.248 177.584 0.112 0.000 1.198 47 A CA 2.252 54.430 52.037 0.235 0.000 0.647 47 A CB -0.849 18.299 19.000 0.247 0.000 0.825 47 A HN 0.797 nan 8.150 nan 0.000 0.456 48 D N -0.660 119.783 120.400 0.070 0.000 2.309 48 D HA -0.056 4.579 4.640 -0.007 0.000 0.212 48 D C 1.224 177.535 176.300 0.018 0.000 0.968 48 D CA 0.914 54.948 54.000 0.057 0.000 0.882 48 D CB -0.001 40.828 40.800 0.048 0.000 0.918 48 D HN 0.379 nan 8.370 nan 0.000 0.503 49 K N -0.250 120.116 120.400 -0.057 0.000 2.387 49 K HA 0.332 4.647 4.320 -0.007 0.000 0.203 49 K C 1.261 177.739 176.600 -0.202 0.000 1.030 49 K CA -0.068 56.156 56.287 -0.105 0.000 1.099 49 K CB 1.211 33.621 32.500 -0.150 0.000 0.863 49 K HN -0.024 nan 8.250 nan 0.000 0.529 50 A N 0.238 122.905 122.820 -0.254 0.000 1.903 50 A HA 0.036 4.352 4.320 -0.007 0.000 0.213 50 A C 0.452 177.904 177.584 -0.220 0.000 1.185 50 A CA 0.797 52.581 52.037 -0.422 0.000 0.628 50 A CB -0.151 18.326 19.000 -0.873 0.000 0.830 50 A HN 0.178 nan 8.150 nan 0.000 0.446 51 Y N -1.167 119.107 120.300 -0.043 0.000 2.334 51 Y HA 0.439 4.983 4.550 -0.010 0.000 0.328 51 Y C 0.588 176.465 175.900 -0.038 0.000 1.130 51 Y CA -0.914 57.132 58.100 -0.091 0.000 1.163 51 Y CB 1.154 39.534 38.460 -0.133 0.000 1.207 51 Y HN -0.076 nan 8.280 nan 0.000 0.471 52 V N 3.797 123.769 119.914 0.096 0.000 2.726 52 V HA -0.043 4.073 4.120 -0.007 0.000 0.304 52 V C 0.231 176.374 176.094 0.082 0.000 1.115 52 V CA 1.035 63.357 62.300 0.035 0.000 1.264 52 V CB -0.131 31.616 31.823 -0.126 0.000 0.867 52 V HN 0.958 nan 8.190 nan 0.000 0.498 53 S N 4.162 119.931 115.700 0.116 0.000 2.840 53 S HA 0.575 5.041 4.470 -0.007 0.000 0.307 53 S C -0.095 174.605 174.600 0.167 0.000 1.180 53 S CA -0.790 57.484 58.200 0.123 0.000 0.846 53 S CB 1.952 65.208 63.200 0.094 0.000 1.233 53 S HN 0.576 nan 8.310 nan 0.000 0.548 54 N N 0.309 119.085 118.700 0.125 0.000 2.143 54 N HA 0.085 4.821 4.740 -0.007 0.000 0.229 54 N C 1.149 176.680 175.510 0.035 0.000 1.294 54 N CA 0.322 53.438 53.050 0.111 0.000 0.883 54 N CB 0.374 38.910 38.487 0.082 0.000 1.148 54 N HN 0.807 nan 8.380 nan 0.000 0.511 55 E N 0.857 121.079 120.200 0.036 0.000 2.160 55 E HA -0.089 4.257 4.350 -0.007 0.000 0.195 55 E C 0.875 177.419 176.600 -0.094 0.000 0.991 55 E CA 1.167 57.557 56.400 -0.016 0.000 0.810 55 E CB -0.275 29.430 29.700 0.009 0.000 0.742 55 E HN -0.040 nan 8.360 nan 0.000 0.466 56 S N 1.155 116.799 115.700 -0.094 0.000 2.453 56 S HA 0.094 4.559 4.470 -0.007 0.000 0.231 56 S C 2.004 176.123 174.600 -0.803 0.000 1.005 56 S CA 0.712 58.746 58.200 -0.277 0.000 0.949 56 S CB -0.145 62.995 63.200 -0.100 0.000 0.774 56 S HN 0.540 nan 8.310 nan 0.000 0.510 57 A N 1.414 123.745 122.820 -0.815 0.000 2.125 57 A HA 0.002 4.318 4.320 -0.007 0.000 0.219 57 A C 1.885 179.106 177.584 -0.604 0.000 1.156 57 A CA 0.679 52.065 52.037 -1.086 0.000 0.671 57 A CB -0.688 18.053 19.000 -0.432 0.000 0.794 57 A HN 0.538 nan 8.150 nan 0.000 0.459 58 I N -0.743 119.604 120.570 -0.372 0.000 2.423 58 I HA -0.267 3.898 4.170 -0.007 0.000 0.254 58 I C 2.204 178.220 176.117 -0.169 0.000 1.151 58 I CA 1.274 62.454 61.300 -0.200 0.000 1.421 58 I CB -0.066 37.858 38.000 -0.127 0.000 1.079 58 I HN 0.342 nan 8.210 nan 0.000 0.431 59 R N -0.486 119.865 120.500 -0.248 0.000 2.297 59 R HA 0.123 4.458 4.340 -0.007 0.000 0.197 59 R C 0.294 176.670 176.300 0.127 0.000 0.943 59 R CA 0.005 56.066 56.100 -0.066 0.000 1.038 59 R CB 0.000 30.279 30.300 -0.035 0.000 0.957 59 R HN 0.240 nan 8.270 nan 0.000 0.484 60 F N -0.222 119.668 119.950 -0.101 0.000 2.370 60 F HA 0.284 4.806 4.527 -0.008 0.000 0.324 60 F C 1.736 177.493 175.800 -0.072 0.000 1.116 60 F CA -1.243 56.692 58.000 -0.109 0.000 1.123 60 F CB 0.846 39.757 39.000 -0.148 0.000 1.238 60 F HN 0.005 nan 8.300 nan 0.000 0.536 61 G N 0.157 109.031 108.800 0.122 0.000 2.608 61 G HA2 0.021 3.977 3.960 -0.007 0.000 0.212 61 G HA3 0.021 3.977 3.960 -0.007 0.000 0.212 61 G C -0.303 174.629 174.900 0.054 0.000 1.572 61 G CA -0.494 44.636 45.100 0.050 0.000 1.064 61 G HN 0.512 nan 8.290 nan 0.000 0.556 62 S N 0.589 116.295 115.700 0.010 0.000 3.812 62 S HA 0.310 4.776 4.470 -0.007 0.000 0.195 62 S C 0.472 175.059 174.600 -0.021 0.000 1.460 62 S CA -0.205 58.001 58.200 0.010 0.000 1.052 62 S CB 0.154 63.355 63.200 0.002 0.000 1.385 62 S HN 0.934 nan 8.310 nan 0.000 0.490 63 V N -1.150 118.739 119.914 -0.041 0.000 3.070 63 V HA 0.277 4.393 4.120 -0.007 0.000 0.355 63 V C 1.195 177.215 176.094 -0.124 0.000 1.400 63 V CA -0.061 62.154 62.300 -0.142 0.000 1.170 63 V CB -0.255 31.396 31.823 -0.288 0.000 1.169 63 V HN 0.549 nan 8.190 nan 0.000 0.554 64 S N -1.003 114.734 115.700 0.061 0.000 2.522 64 S HA 0.023 4.489 4.470 -0.007 0.000 0.227 64 S C 0.924 175.540 174.600 0.026 0.000 0.986 64 S CA 0.436 58.732 58.200 0.160 0.000 0.929 64 S CB -0.871 62.435 63.200 0.176 0.000 0.769 64 S HN 0.636 nan 8.310 nan 0.000 0.529 65 C N 2.570 121.863 119.300 -0.012 0.000 2.409 65 C HA 0.164 4.620 4.460 -0.007 0.000 0.398 65 C C 1.426 176.384 174.990 -0.054 0.000 1.507 65 C CA -0.044 58.955 59.018 -0.032 0.000 1.460 65 C CB -2.075 25.656 27.740 -0.014 0.000 2.472 65 C HN 0.814 nan 8.230 nan 0.000 0.614 66 L N 2.219 123.374 121.223 -0.113 0.000 4.001 66 L HA -0.243 4.093 4.340 -0.007 0.000 0.413 66 L C -0.037 176.723 176.870 -0.182 0.000 1.185 66 L CA 0.448 55.232 54.840 -0.094 0.000 0.963 66 L CB -1.682 40.399 42.059 0.038 0.000 1.976 66 L HN 0.828 nan 8.230 nan 0.000 0.939 67 Y N 0.144 120.182 120.300 -0.436 0.000 2.328 67 Y HA 0.607 5.153 4.550 -0.008 0.000 0.337 67 Y C -0.207 175.335 175.900 -0.596 0.000 1.008 67 Y CA -0.555 57.378 58.100 -0.279 0.000 1.129 67 Y CB 0.772 39.246 38.460 0.024 0.000 1.185 67 Y HN 0.010 nan 8.280 nan 0.000 0.476 68 Y N 3.327 123.272 120.300 -0.592 0.000 2.534 68 Y HA 0.298 4.835 4.550 -0.021 0.000 0.345 68 Y C -0.426 175.135 175.900 -0.564 0.000 1.031 68 Y CA -1.439 56.441 58.100 -0.368 0.000 1.022 68 Y CB 1.355 39.711 38.460 -0.174 0.000 1.292 68 Y HN 0.536 nan 8.280 nan 0.000 0.459 69 D N 1.939 122.298 120.400 -0.068 0.000 2.329 69 D HA 0.121 4.756 4.640 -0.007 0.000 0.246 69 D C -0.028 176.296 176.300 0.040 0.000 1.111 69 D CA 0.295 54.297 54.000 0.002 0.000 0.941 69 D CB 0.693 41.565 40.800 0.120 0.000 1.169 69 D HN 0.684 nan 8.370 nan 0.000 0.441 70 N N 0.464 119.206 118.700 0.070 0.000 2.800 70 N HA -0.201 4.535 4.740 -0.007 0.000 0.250 70 N C 0.948 176.540 175.510 0.136 0.000 1.078 70 N CA 0.554 53.681 53.050 0.128 0.000 0.804 70 N CB -0.846 37.713 38.487 0.121 0.000 1.135 70 N HN 0.481 nan 8.380 nan 0.000 0.565 71 R N -0.609 119.881 120.500 -0.016 0.000 2.073 71 R HA -0.001 4.335 4.340 -0.007 0.000 0.229 71 R C 0.134 176.363 176.300 -0.119 0.000 1.120 71 R CA 0.937 56.949 56.100 -0.147 0.000 0.967 71 R CB -0.077 30.045 30.300 -0.296 0.000 0.862 71 R HN 0.193 nan 8.270 nan 0.000 0.436 72 Y N -0.181 120.160 120.300 0.068 0.000 2.442 72 Y HA -0.078 4.471 4.550 -0.001 0.000 0.330 72 Y C 0.420 176.497 175.900 0.295 0.000 1.129 72 Y CA -0.335 57.825 58.100 0.099 0.000 1.365 72 Y CB 0.201 38.697 38.460 0.061 0.000 1.233 72 Y HN -0.006 nan 8.280 nan 0.000 0.529 73 W N 0.428 121.776 121.300 0.080 0.000 2.848 73 W HA 0.475 5.134 4.660 -0.000 0.000 0.396 73 W C -0.326 176.094 176.519 -0.165 0.000 1.553 73 W CA -1.341 55.962 57.345 -0.070 0.000 1.488 73 W CB 0.173 29.578 29.460 -0.093 0.000 1.732 73 W HN 0.137 nan 8.180 nan 0.000 0.681 74 T N 2.327 116.754 114.554 -0.211 0.000 2.767 74 T HA 0.303 4.648 4.350 -0.007 0.000 0.288 74 T C 0.056 174.546 174.700 -0.350 0.000 0.963 74 T CA -0.581 61.247 62.100 -0.455 0.000 1.019 74 T CB 0.501 68.810 68.868 -0.932 0.000 0.923 74 T HN 0.216 nan 8.240 nan 0.000 0.468 75 M N 4.413 123.976 119.600 -0.063 0.000 2.238 75 M HA 0.127 4.603 4.480 -0.007 0.000 0.350 75 M C -0.280 176.218 176.300 0.330 0.000 1.321 75 M CA -0.305 55.073 55.300 0.130 0.000 1.097 75 M CB 0.418 33.076 32.600 0.097 0.000 1.713 75 M HN 0.698 nan 8.290 nan 0.000 0.455 76 W N 8.873 130.362 121.300 0.315 0.000 2.437 76 W HA 0.166 4.820 4.660 -0.009 0.000 0.312 76 W C -0.026 176.609 176.519 0.194 0.000 1.242 76 W CA -0.196 57.363 57.345 0.357 0.000 1.340 76 W CB 0.386 30.029 29.460 0.304 0.000 1.327 76 W HN 0.913 nan 8.180 nan 0.000 0.476 77 K N 1.887 122.065 120.400 -0.370 0.000 1.692 77 K HA -0.308 4.007 4.320 -0.007 0.000 0.132 77 K C -0.265 176.291 176.600 -0.074 0.000 1.028 77 K CA 1.595 57.693 56.287 -0.315 0.000 0.304 77 K CB -1.371 30.867 32.500 -0.437 0.000 0.686 77 K HN 0.528 nan 8.250 nan 0.000 0.815 78 L N 1.071 122.274 121.223 -0.033 0.000 2.327 78 L HA 0.487 4.823 4.340 -0.007 0.000 0.258 78 L C -2.435 174.407 176.870 -0.046 0.000 1.024 78 L CA -2.319 52.529 54.840 0.013 0.000 0.825 78 L CB 1.895 43.996 42.059 0.069 0.000 1.386 78 L HN 0.317 nan 8.230 nan 0.000 0.417 79 P HA 0.105 nan 4.420 nan 0.000 0.267 79 P C -0.695 176.259 177.300 -0.576 0.000 1.200 79 P CA 0.127 63.002 63.100 -0.376 0.000 0.772 79 P CB 0.341 31.666 31.700 -0.624 0.000 0.855 80 M N 2.332 121.741 119.600 -0.317 0.000 3.422 80 M HA 0.218 4.693 4.480 -0.007 0.000 0.248 80 M C -0.500 175.727 176.300 -0.121 0.000 1.433 80 M CA -0.200 55.008 55.300 -0.153 0.000 1.592 80 M CB -0.875 31.715 32.600 -0.018 0.000 1.078 80 M HN 0.164 nan 8.290 nan 0.000 0.578 81 F N 0.967 120.973 119.950 0.093 0.000 2.578 81 F HA 0.280 4.802 4.527 -0.010 0.000 0.376 81 F C 1.617 177.455 175.800 0.062 0.000 1.085 81 F CA 0.856 58.904 58.000 0.079 0.000 1.260 81 F CB -0.082 38.954 39.000 0.060 0.000 1.095 81 F HN 0.787 nan 8.300 nan 0.000 0.573 82 G N 1.177 110.117 108.800 0.233 0.000 2.162 82 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.260 82 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.260 82 G C 0.122 175.079 174.900 0.095 0.000 0.976 82 G CA -0.166 45.018 45.100 0.140 0.000 0.655 82 G HN 0.947 nan 8.290 nan 0.000 0.533 83 C N 0.646 119.999 119.300 0.088 0.000 2.482 83 C HA 0.746 5.201 4.460 -0.007 0.000 0.378 83 C C 1.562 176.581 174.990 0.049 0.000 1.284 83 C CA -0.133 58.922 59.018 0.062 0.000 1.826 83 C CB -0.148 27.625 27.740 0.055 0.000 2.473 83 C HN 0.497 nan 8.230 nan 0.000 0.562 84 R N 2.009 122.531 120.500 0.037 0.000 2.549 84 R HA 0.205 4.541 4.340 -0.007 0.000 0.344 84 R C -0.736 175.577 176.300 0.021 0.000 0.979 84 R CA -0.186 55.926 56.100 0.021 0.000 1.140 84 R CB 0.175 30.483 30.300 0.012 0.000 1.377 84 R HN 0.704 nan 8.270 nan 0.000 0.541 85 D N 0.662 121.080 120.400 0.030 0.000 2.373 85 D HA 0.185 4.821 4.640 -0.007 0.000 0.227 85 D C -1.839 174.483 176.300 0.036 0.000 1.091 85 D CA -2.547 51.471 54.000 0.030 0.000 0.840 85 D CB 1.821 42.640 40.800 0.031 0.000 1.060 85 D HN -0.179 nan 8.370 nan 0.000 0.502 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.620 178.947 177.300 0.043 0.000 1.149 86 P CA 0.865 63.992 63.100 0.045 0.000 0.817 86 P CB 0.134 31.861 31.700 0.046 0.000 0.785 87 M N -0.954 118.668 119.600 0.036 0.000 2.279 87 M HA -0.150 4.326 4.480 -0.007 0.000 0.264 87 M C 2.139 178.461 176.300 0.037 0.000 1.062 87 M CA 1.558 56.878 55.300 0.033 0.000 1.099 87 M CB -1.551 31.065 32.600 0.027 0.000 1.394 87 M HN 0.115 nan 8.290 nan 0.000 0.426 88 Q N -0.196 119.628 119.800 0.041 0.000 2.119 88 Q HA -0.104 4.231 4.340 -0.007 0.000 0.201 88 Q C 2.091 178.124 176.000 0.056 0.000 0.972 88 Q CA 1.208 57.040 55.803 0.049 0.000 0.847 88 Q CB 0.231 28.999 28.738 0.050 0.000 0.903 88 Q HN 0.342 nan 8.270 nan 0.000 0.433 89 V N 0.923 120.869 119.914 0.053 0.000 2.295 89 V HA -0.278 3.838 4.120 -0.007 0.000 0.246 89 V C 2.216 178.334 176.094 0.041 0.000 1.049 89 V CA 1.480 63.812 62.300 0.053 0.000 1.024 89 V CB -0.536 31.319 31.823 0.054 0.000 0.648 89 V HN 0.374 nan 8.190 nan 0.000 0.447 90 L N -0.539 120.707 121.223 0.038 0.000 2.083 90 L HA -0.165 4.171 4.340 -0.007 0.000 0.209 90 L C 2.776 179.654 176.870 0.013 0.000 1.083 90 L CA 1.574 56.429 54.840 0.025 0.000 0.752 90 L CB -0.618 41.458 42.059 0.029 0.000 0.899 90 L HN 0.233 nan 8.230 nan 0.000 0.433 91 R N -0.333 120.182 120.500 0.025 0.000 2.115 91 R HA -0.117 4.218 4.340 -0.007 0.000 0.230 91 R C 2.135 178.454 176.300 0.033 0.000 1.111 91 R CA 0.853 56.969 56.100 0.027 0.000 0.976 91 R CB -0.114 30.210 30.300 0.041 0.000 0.870 91 R HN 0.355 nan 8.270 nan 0.000 0.445 92 E N 0.680 120.913 120.200 0.055 0.000 2.158 92 E HA -0.077 4.268 4.350 -0.007 0.000 0.191 92 E C 2.050 178.588 176.600 -0.104 0.000 0.982 92 E CA 0.688 57.137 56.400 0.083 0.000 0.823 92 E CB -0.010 29.812 29.700 0.203 0.000 0.766 92 E HN 0.367 nan 8.360 nan 0.000 0.468 93 I N 0.635 121.150 120.570 -0.091 0.000 2.163 93 I HA -0.266 3.899 4.170 -0.007 0.000 0.243 93 I C 2.420 178.425 176.117 -0.187 0.000 1.085 93 I CA 0.861 62.071 61.300 -0.150 0.000 1.347 93 I CB -0.398 37.558 38.000 -0.073 0.000 1.044 93 I HN -0.063 nan 8.210 nan 0.000 0.408 94 V N 1.106 120.949 119.914 -0.118 0.000 2.255 94 V HA -0.331 3.785 4.120 -0.007 0.000 0.247 94 V C 2.743 178.742 176.094 -0.159 0.000 1.051 94 V CA 2.182 64.415 62.300 -0.110 0.000 1.018 94 V CB -1.037 30.753 31.823 -0.055 0.000 0.641 94 V HN 0.519 nan 8.190 nan 0.000 0.445 95 A N -1.135 121.602 122.820 -0.139 0.000 1.902 95 A HA -0.298 4.018 4.320 -0.007 0.000 0.217 95 A C 2.429 179.741 177.584 -0.454 0.000 1.181 95 A CA 2.167 54.132 52.037 -0.120 0.000 0.623 95 A CB -1.205 17.872 19.000 0.128 0.000 0.818 95 A HN 0.639 nan 8.150 nan 0.000 0.443 96 C N -0.059 118.665 119.300 -0.960 0.000 2.432 96 C HA -0.101 4.355 4.460 -0.007 0.000 0.277 96 C C 3.205 177.743 174.990 -0.753 0.000 1.249 96 C CA 2.305 60.310 59.018 -1.688 0.000 1.725 96 C CB -1.464 25.223 27.740 -1.755 0.000 2.028 96 C HN 0.743 nan 8.230 nan 0.000 0.477 97 T N -1.128 113.154 114.554 -0.454 0.000 2.867 97 T HA -0.189 4.157 4.350 -0.007 0.000 0.268 97 T C 1.907 176.479 174.700 -0.212 0.000 1.057 97 T CA 1.763 63.708 62.100 -0.259 0.000 1.136 97 T CB -0.524 68.232 68.868 -0.186 0.000 0.874 97 T HN 0.730 nan 8.240 nan 0.000 0.466 98 K N 1.467 121.733 120.400 -0.223 0.000 2.057 98 K HA 0.082 4.397 4.320 -0.007 0.000 0.207 98 K C 2.584 179.056 176.600 -0.213 0.000 1.049 98 K CA 1.153 57.336 56.287 -0.173 0.000 0.931 98 K CB -0.555 31.867 32.500 -0.131 0.000 0.714 98 K HN 0.405 nan 8.250 nan 0.000 0.440 99 A N 0.129 122.773 122.820 -0.294 0.000 1.968 99 A HA 0.008 4.324 4.320 -0.007 0.000 0.217 99 A C 0.549 177.673 177.584 -0.765 0.000 1.169 99 A CA 0.793 52.558 52.037 -0.452 0.000 0.638 99 A CB -0.081 18.717 19.000 -0.336 0.000 0.812 99 A HN 0.288 nan 8.150 nan 0.000 0.446 100 F N -0.315 119.478 119.950 -0.262 0.000 2.449 100 F HA 0.310 4.834 4.527 -0.005 0.000 0.329 100 F C -1.714 173.969 175.800 -0.196 0.000 1.245 100 F CA -1.808 56.050 58.000 -0.236 0.000 1.193 100 F CB 1.520 40.291 39.000 -0.382 0.000 1.425 100 F HN 0.089 nan 8.300 nan 0.000 0.544 101 P HA -0.091 nan 4.420 nan 0.000 0.226 101 P C 0.347 177.610 177.300 -0.062 0.000 1.153 101 P CA 1.258 64.315 63.100 -0.071 0.000 0.777 101 P CB 0.449 32.102 31.700 -0.077 0.000 0.794 102 D N -0.620 119.764 120.400 -0.027 0.000 2.368 102 D HA 0.249 4.885 4.640 -0.007 0.000 0.218 102 D C 0.696 176.955 176.300 -0.068 0.000 1.112 102 D CA -0.001 53.971 54.000 -0.046 0.000 0.834 102 D CB 0.670 41.466 40.800 -0.007 0.000 0.953 102 D HN 0.124 nan 8.370 nan 0.000 0.505 103 A N 0.139 122.928 122.820 -0.052 0.000 2.294 103 A HA 0.496 4.811 4.320 -0.007 0.000 0.330 103 A C -0.757 176.712 177.584 -0.192 0.000 1.133 103 A CA -0.495 51.506 52.037 -0.059 0.000 0.836 103 A CB 0.654 19.686 19.000 0.054 0.000 1.190 103 A HN -0.007 nan 8.150 nan 0.000 0.492 104 Y N 0.256 120.433 120.300 -0.206 0.000 2.377 104 Y HA 0.404 4.951 4.550 -0.005 0.000 0.330 104 Y C 0.232 176.091 175.900 -0.067 0.000 1.108 104 Y CA 0.524 58.484 58.100 -0.232 0.000 1.308 104 Y CB 1.053 39.264 38.460 -0.415 0.000 1.216 104 Y HN 0.303 nan 8.280 nan 0.000 0.518 105 V N 5.022 125.046 119.914 0.184 0.000 2.577 105 V HA 0.539 4.655 4.120 -0.007 0.000 0.303 105 V C -0.600 175.613 176.094 0.198 0.000 1.042 105 V CA -1.164 61.274 62.300 0.229 0.000 0.872 105 V CB 1.774 33.621 31.823 0.040 0.000 0.998 105 V HN 0.774 nan 8.190 nan 0.000 0.423 106 R N 3.898 124.528 120.500 0.216 0.000 2.740 106 R HA 0.857 5.193 4.340 -0.007 0.000 0.282 106 R C -1.569 174.635 176.300 -0.160 0.000 0.969 106 R CA -0.871 55.197 56.100 -0.053 0.000 0.918 106 R CB 2.271 32.452 30.300 -0.199 0.000 1.175 106 R HN 0.530 nan 8.270 nan 0.000 0.464 107 L N 3.363 124.350 121.223 -0.392 0.000 2.295 107 L HA 0.501 4.837 4.340 -0.007 0.000 0.285 107 L C -0.553 176.028 176.870 -0.481 0.000 1.035 107 L CA -0.438 54.140 54.840 -0.438 0.000 0.806 107 L CB 1.712 43.410 42.059 -0.601 0.000 1.214 107 L HN 0.682 nan 8.230 nan 0.000 0.426 108 V N 2.114 121.815 119.914 -0.354 0.000 3.155 108 V HA 1.081 5.197 4.120 -0.007 0.000 0.313 108 V C -0.708 175.120 176.094 -0.445 0.000 1.162 108 V CA -0.215 61.833 62.300 -0.420 0.000 1.048 108 V CB 1.471 33.002 31.823 -0.487 0.000 1.092 108 V HN 1.184 nan 8.190 nan 0.000 0.447 109 A N 0.915 123.389 122.820 -0.576 0.000 2.547 109 A HA 0.889 5.205 4.320 -0.007 0.000 0.297 109 A C -1.606 175.594 177.584 -0.640 0.000 1.056 109 A CA -0.399 51.362 52.037 -0.460 0.000 0.688 109 A CB 1.438 20.373 19.000 -0.108 0.000 1.282 109 A HN 0.894 nan 8.150 nan 0.000 0.400 110 F N 1.032 120.954 119.950 -0.047 0.000 2.480 110 F HA 0.519 5.037 4.527 -0.014 0.000 0.329 110 F C 0.166 175.945 175.800 -0.035 0.000 1.091 110 F CA -0.614 57.346 58.000 -0.067 0.000 0.972 110 F CB 1.926 40.929 39.000 0.006 0.000 1.150 110 F HN 0.547 nan 8.300 nan 0.000 0.467 111 D N 1.948 122.397 120.400 0.082 0.000 2.280 111 D HA 0.098 4.734 4.640 -0.007 0.000 0.236 111 D C 0.466 176.872 176.300 0.176 0.000 1.082 111 D CA -0.259 53.826 54.000 0.142 0.000 0.834 111 D CB 0.845 41.632 40.800 -0.022 0.000 1.100 111 D HN 0.609 nan 8.370 nan 0.000 0.486 112 N N 3.319 122.142 118.700 0.205 0.000 2.412 112 N HA -0.106 4.629 4.740 -0.007 0.000 0.184 112 N C 0.828 176.399 175.510 0.101 0.000 1.101 112 N CA 0.433 53.569 53.050 0.143 0.000 0.881 112 N CB 0.237 38.817 38.487 0.155 0.000 0.969 112 N HN 0.369 nan 8.380 nan 0.000 0.459 113 Q N 1.130 120.999 119.800 0.116 0.000 2.062 113 Q HA 0.093 4.428 4.340 -0.007 0.000 0.196 113 Q C 1.395 177.436 176.000 0.068 0.000 0.967 113 Q CA 1.115 56.970 55.803 0.087 0.000 0.832 113 Q CB -0.048 28.751 28.738 0.101 0.000 0.899 113 Q HN 0.465 nan 8.270 nan 0.000 0.442 114 K N 0.699 121.143 120.400 0.073 0.000 2.366 114 K HA -0.039 4.276 4.320 -0.007 0.000 0.198 114 K C 0.268 176.890 176.600 0.036 0.000 1.044 114 K CA 0.004 56.319 56.287 0.046 0.000 0.973 114 K CB 0.143 32.663 32.500 0.034 0.000 0.767 114 K HN 0.171 nan 8.250 nan 0.000 0.475 115 Q N 0.787 120.616 119.800 0.048 0.000 2.454 115 Q HA -0.193 4.143 4.340 -0.007 0.000 0.341 115 Q C -1.636 174.387 176.000 0.039 0.000 1.437 115 Q CA 0.106 55.932 55.803 0.039 0.000 0.935 115 Q CB -0.944 27.804 28.738 0.016 0.000 1.164 115 Q HN 0.118 nan 8.270 nan 0.000 0.373 116 V N 1.041 120.995 119.914 0.067 0.000 3.120 116 V HA 0.331 4.446 4.120 -0.007 0.000 0.303 116 V C -0.991 175.182 176.094 0.132 0.000 1.238 116 V CA -0.559 61.784 62.300 0.072 0.000 1.008 116 V CB 2.193 34.020 31.823 0.005 0.000 1.064 116 V HN 0.486 nan 8.190 nan 0.000 0.434 117 Q N 2.390 122.287 119.800 0.163 0.000 2.311 117 Q HA 0.251 4.587 4.340 -0.007 0.000 0.272 117 Q C 0.021 175.901 176.000 -0.200 0.000 1.012 117 Q CA 0.420 56.214 55.803 -0.015 0.000 0.891 117 Q CB 1.106 29.810 28.738 -0.056 0.000 1.201 117 Q HN 0.741 nan 8.270 nan 0.000 0.391 118 I N 3.920 124.266 120.570 -0.374 0.000 4.187 118 I HA 0.142 4.308 4.170 -0.007 0.000 0.326 118 I C -0.501 175.368 176.117 -0.414 0.000 1.302 118 I CA 0.156 61.149 61.300 -0.512 0.000 1.196 118 I CB 0.706 38.078 38.000 -1.046 0.000 1.095 118 I HN 0.798 nan 8.210 nan 0.000 0.411 119 M N -1.497 117.912 119.600 -0.319 0.000 2.949 119 M HA 0.810 5.286 4.480 -0.007 0.000 0.270 119 M C -0.753 175.446 176.300 -0.168 0.000 1.221 119 M CA -0.388 54.821 55.300 -0.152 0.000 0.818 119 M CB 1.490 34.109 32.600 0.032 0.000 1.635 119 M HN -0.202 nan 8.290 nan 0.000 0.492 120 G N 0.877 109.641 108.800 -0.061 0.000 2.380 120 G HA2 0.571 4.527 3.960 -0.007 0.000 0.305 120 G HA3 0.571 4.527 3.960 -0.007 0.000 0.305 120 G C -1.926 172.986 174.900 0.020 0.000 1.672 120 G CA -0.466 44.539 45.100 -0.158 0.000 0.904 120 G HN 1.867 nan 8.290 nan 0.000 0.686 121 F N -0.053 119.871 119.950 -0.043 0.000 2.719 121 F HA 0.770 5.292 4.527 -0.010 0.000 0.309 121 F C -1.433 174.379 175.800 0.020 0.000 1.138 121 F CA -1.627 56.390 58.000 0.027 0.000 0.943 121 F CB 1.222 40.339 39.000 0.194 0.000 1.304 121 F HN 0.563 nan 8.300 nan 0.000 0.445 122 L N 2.681 124.037 121.223 0.221 0.000 2.367 122 L HA 0.497 4.832 4.340 -0.007 0.000 0.275 122 L C 0.656 177.608 176.870 0.136 0.000 1.129 122 L CA 0.112 54.984 54.840 0.054 0.000 0.839 122 L CB 1.579 43.580 42.059 -0.097 0.000 1.133 122 L HN 0.797 nan 8.230 nan 0.000 0.453 123 V N 1.070 121.001 119.914 0.029 0.000 3.570 123 V HA 0.329 4.445 4.120 -0.007 0.000 0.257 123 V C 0.301 176.380 176.094 -0.024 0.000 1.272 123 V CA 0.116 62.443 62.300 0.045 0.000 1.079 123 V CB -0.282 31.546 31.823 0.009 0.000 0.829 123 V HN 0.833 nan 8.190 nan 0.000 0.454 124 Q N 1.479 121.239 119.800 -0.068 0.000 2.345 124 Q HA 0.580 4.916 4.340 -0.007 0.000 0.275 124 Q C -1.052 174.805 176.000 -0.237 0.000 1.063 124 Q CA -0.829 54.894 55.803 -0.133 0.000 0.819 124 Q CB 2.733 31.395 28.738 -0.126 0.000 1.356 124 Q HN 0.681 nan 8.270 nan 0.000 0.418 125 R N 2.762 123.055 120.500 -0.345 0.000 2.750 125 R HA 0.673 5.009 4.340 -0.007 0.000 0.281 125 R C -2.671 173.311 176.300 -0.530 0.000 0.972 125 R CA -1.715 53.992 56.100 -0.655 0.000 0.912 125 R CB 1.642 31.588 30.300 -0.589 0.000 1.187 125 R HN 0.364 nan 8.270 nan 0.000 0.464 126 P HA 0.008 nan 4.420 nan 0.000 0.267 126 P C -0.538 176.662 177.300 -0.167 0.000 1.200 126 P CA -0.102 62.801 63.100 -0.328 0.000 0.772 126 P CB 0.788 32.309 31.700 -0.299 0.000 0.855 127 K N 0.441 120.791 120.400 -0.083 0.000 2.362 127 K HA -0.056 4.260 4.320 -0.007 0.000 0.200 127 K C 1.615 178.234 176.600 0.033 0.000 1.046 127 K CA 1.603 57.884 56.287 -0.011 0.000 0.952 127 K CB -0.357 32.135 32.500 -0.013 0.000 0.753 127 K HN 0.622 nan 8.250 nan 0.000 0.466 128 T N -1.709 112.856 114.554 0.018 0.000 3.129 128 T HA 0.212 4.558 4.350 -0.007 0.000 0.251 128 T C 0.718 175.476 174.700 0.097 0.000 1.117 128 T CA -0.209 61.919 62.100 0.047 0.000 1.034 128 T CB 0.060 68.947 68.868 0.033 0.000 0.968 128 T HN 0.051 nan 8.240 nan 0.000 0.526 129 A N 1.817 124.718 122.820 0.134 0.000 2.522 129 A HA 0.401 4.717 4.320 -0.007 0.000 0.256 129 A C 1.080 178.849 177.584 0.309 0.000 1.086 129 A CA -0.452 51.744 52.037 0.264 0.000 0.763 129 A CB 0.006 19.190 19.000 0.308 0.000 1.024 129 A HN 0.573 nan 8.150 nan 0.000 0.502 130 R N 1.209 121.845 120.500 0.227 0.000 2.476 130 R HA 0.069 4.405 4.340 -0.007 0.000 0.276 130 R C -0.353 176.002 176.300 0.093 0.000 0.941 130 R CA 0.411 56.570 56.100 0.099 0.000 1.088 130 R CB 0.469 30.796 30.300 0.046 0.000 1.216 130 R HN 0.810 nan 8.270 nan 0.000 0.533 131 D N 0.771 121.316 120.400 0.243 0.000 2.336 131 D HA -0.015 4.620 4.640 -0.007 0.000 0.228 131 D C 0.123 176.584 176.300 0.269 0.000 1.120 131 D CA -0.253 53.864 54.000 0.196 0.000 0.839 131 D CB -0.307 40.609 40.800 0.194 0.000 0.932 131 D HN 0.217 nan 8.370 nan 0.000 0.509 132 F N -1.249 118.751 119.950 0.084 0.000 2.588 132 F HA 0.676 5.199 4.527 -0.007 0.000 0.314 132 F C -0.845 174.960 175.800 0.007 0.000 1.069 132 F CA -1.204 56.837 58.000 0.069 0.000 0.931 132 F CB 1.421 40.510 39.000 0.148 0.000 1.260 132 F HN -0.364 nan 8.300 nan 0.000 0.465 133 Q N 2.927 122.674 119.800 -0.088 0.000 2.266 133 Q HA 0.462 4.798 4.340 -0.007 0.000 0.261 133 Q C -2.624 173.319 176.000 -0.095 0.000 0.985 133 Q CA -2.106 53.565 55.803 -0.220 0.000 0.873 133 Q CB 1.941 30.556 28.738 -0.205 0.000 1.306 133 Q HN 0.470 nan 8.270 nan 0.000 0.447 134 P HA 0.030 nan 4.420 nan 0.000 0.269 134 P C 0.099 177.378 177.300 -0.035 0.000 1.215 134 P CA 0.166 63.251 63.100 -0.026 0.000 0.780 134 P CB 0.667 32.331 31.700 -0.059 0.000 0.898 135 A N 3.858 126.686 122.820 0.014 0.000 1.896 135 A HA -0.280 4.036 4.320 -0.007 0.000 0.220 135 A C 1.769 179.338 177.584 -0.026 0.000 1.206 135 A CA 2.400 54.443 52.037 0.011 0.000 0.647 135 A CB -1.589 17.442 19.000 0.050 0.000 0.828 135 A HN 0.779 nan 8.150 nan 0.000 0.455 136 N N -1.059 117.627 118.700 -0.024 0.000 2.550 136 N HA -0.076 4.660 4.740 -0.007 0.000 0.186 136 N C 0.800 176.266 175.510 -0.073 0.000 1.110 136 N CA 0.897 53.927 53.050 -0.033 0.000 0.912 136 N CB -0.109 38.368 38.487 -0.017 0.000 0.968 136 N HN 0.476 nan 8.380 nan 0.000 0.448 137 K N 0.340 120.673 120.400 -0.113 0.000 2.399 137 K HA 0.215 4.531 4.320 -0.007 0.000 0.204 137 K C 1.109 177.563 176.600 -0.244 0.000 1.023 137 K CA -0.228 55.969 56.287 -0.150 0.000 1.127 137 K CB 0.536 32.950 32.500 -0.145 0.000 0.856 137 K HN 0.119 nan 8.250 nan 0.000 0.514 138 R N 0.613 120.918 120.500 -0.326 0.000 2.119 138 R HA -0.008 4.327 4.340 -0.007 0.000 0.222 138 R C 0.807 176.635 176.300 -0.786 0.000 1.088 138 R CA 0.713 56.408 56.100 -0.675 0.000 0.984 138 R CB 0.369 30.146 30.300 -0.872 0.000 0.884 138 R HN 0.054 nan 8.270 nan 0.000 0.447 139 S N -0.740 114.733 115.700 -0.379 0.000 2.566 139 S HA 0.624 5.089 4.470 -0.007 0.000 0.298 139 S C -0.184 174.364 174.600 -0.086 0.000 1.083 139 S CA -0.917 57.188 58.200 -0.158 0.000 0.978 139 S CB 2.136 65.383 63.200 0.078 0.000 1.073 139 S HN -0.006 nan 8.310 nan 0.000 0.491 140 V N 0.000 119.888 119.914 -0.043 0.000 2.409 140 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556