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 2uyg_1_L DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.474 176.300 0.290 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 V N 5.317 125.428 119.914 0.328 0.000 2.769 2 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 2 V C -1.943 174.220 176.094 0.114 0.000 1.061 2 V CA -0.624 61.837 62.300 0.267 0.000 0.931 2 V CB 2.156 34.063 31.823 0.140 0.000 1.010 2 V HN 0.929 nan 8.190 nan 0.000 0.433 3 L N 6.181 127.224 121.223 -0.300 0.000 2.295 3 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 3 L C -0.848 175.858 176.870 -0.273 0.000 1.035 3 L CA -0.701 53.788 54.840 -0.587 0.000 0.806 3 L CB 1.576 42.938 42.059 -1.162 0.000 1.214 3 L HN 0.694 nan 8.230 nan 0.000 0.426 4 I N 5.859 126.295 120.570 -0.223 0.000 2.355 4 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 4 I C -0.622 175.279 176.117 -0.361 0.000 0.999 4 I CA -0.375 60.811 61.300 -0.191 0.000 1.163 4 I CB 1.564 39.510 38.000 -0.091 0.000 1.316 4 I HN 0.393 nan 8.210 nan 0.000 0.454 5 L N 6.339 127.422 121.223 -0.233 0.000 2.346 5 L HA 0.534 4.873 4.340 -0.000 0.000 0.276 5 L C -0.807 175.996 176.870 -0.112 0.000 1.006 5 L CA -0.660 54.083 54.840 -0.162 0.000 0.817 5 L CB 1.876 43.931 42.059 -0.007 0.000 1.272 5 L HN 0.561 nan 8.230 nan 0.000 0.421 6 N N 0.659 119.314 118.700 -0.075 0.000 2.258 6 N HA 0.586 5.326 4.740 -0.000 0.000 0.299 6 N C -0.047 175.493 175.510 0.050 0.000 1.047 6 N CA -0.430 52.607 53.050 -0.021 0.000 0.814 6 N CB 2.236 40.692 38.487 -0.051 0.000 1.413 6 N HN 0.700 nan 8.380 nan 0.000 0.478 7 G N 0.759 109.577 108.800 0.030 0.000 2.509 7 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 7 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 7 G C -2.525 172.395 174.900 0.034 0.000 1.416 7 G CA -1.087 44.028 45.100 0.024 0.000 1.052 7 G HN 0.312 nan 8.290 nan 0.000 0.542 8 P HA 0.144 nan 4.420 nan 0.000 0.271 8 P C -0.078 177.233 177.300 0.019 0.000 1.218 8 P CA -0.046 63.060 63.100 0.010 0.000 0.780 8 P CB 0.726 32.419 31.700 -0.011 0.000 0.901 9 N N -0.324 118.380 118.700 0.005 0.000 2.951 9 N HA -0.175 4.565 4.740 -0.000 0.000 0.213 9 N C 0.945 176.435 175.510 -0.033 0.000 0.877 9 N CA 1.073 54.115 53.050 -0.012 0.000 1.042 9 N CB -1.828 36.653 38.487 -0.011 0.000 1.005 9 N HN 0.343 nan 8.380 nan 0.000 0.604 10 L N 2.127 123.348 121.223 -0.004 0.000 2.376 10 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 10 L C 2.124 179.008 176.870 0.024 0.000 1.133 10 L CA 1.172 56.012 54.840 -0.000 0.000 0.816 10 L CB -0.409 41.685 42.059 0.059 0.000 0.933 10 L HN 0.345 nan 8.230 nan 0.000 0.449 11 N N 1.178 119.901 118.700 0.039 0.000 2.334 11 N HA -0.226 4.514 4.740 -0.000 0.000 0.187 11 N C 1.382 176.897 175.510 0.007 0.000 1.016 11 N CA 1.456 54.530 53.050 0.040 0.000 0.879 11 N CB -0.441 38.077 38.487 0.052 0.000 0.965 11 N HN 0.429 nan 8.380 nan 0.000 0.438 12 L N 0.000 121.209 121.223 -0.023 0.000 2.628 12 L HA 0.236 4.576 4.340 -0.000 0.000 0.229 12 L C 0.101 176.936 176.870 -0.058 0.000 1.137 12 L CA -0.684 54.136 54.840 -0.035 0.000 0.909 12 L CB -0.176 41.862 42.059 -0.036 0.000 1.137 12 L HN -0.021 nan 8.230 nan 0.000 0.470 13 L N 1.694 122.873 121.223 -0.073 0.000 2.678 13 L HA -0.001 4.339 4.340 -0.000 0.000 0.285 13 L C 1.258 178.114 176.870 -0.024 0.000 1.233 13 L CA 1.683 56.481 54.840 -0.071 0.000 0.920 13 L CB -0.292 41.748 42.059 -0.031 0.000 1.176 13 L HN 0.420 nan 8.230 nan 0.000 0.495 14 G N 3.668 112.466 108.800 -0.002 0.000 2.697 14 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.200 14 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.200 14 G C 1.207 176.119 174.900 0.020 0.000 1.106 14 G CA 0.018 45.126 45.100 0.014 0.000 0.748 14 G HN 0.473 nan 8.290 nan 0.000 0.503 15 R N 0.972 121.477 120.500 0.009 0.000 2.334 15 R HA 0.133 4.473 4.340 -0.000 0.000 0.212 15 R C 0.839 177.155 176.300 0.028 0.000 0.897 15 R CA 0.240 56.350 56.100 0.017 0.000 1.056 15 R CB 0.324 30.630 30.300 0.009 0.000 1.046 15 R HN 0.597 nan 8.270 nan 0.000 0.513 16 R N 1.705 122.218 120.500 0.021 0.000 2.248 16 R HA 0.252 4.592 4.340 -0.000 0.000 0.337 16 R C -0.669 175.731 176.300 0.167 0.000 1.106 16 R CA -0.303 55.833 56.100 0.060 0.000 0.959 16 R CB 0.701 30.993 30.300 -0.013 0.000 1.075 16 R HN -0.155 nan 8.270 nan 0.000 0.480 17 E N 1.484 121.764 120.200 0.134 0.000 8.397 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.427 17 E C -2.232 174.424 176.600 0.093 0.000 1.445 17 E CA 0.955 57.430 56.400 0.125 0.000 2.591 17 E CB -0.935 28.867 29.700 0.170 0.000 1.208 17 E HN 0.605 nan 8.360 nan 0.000 0.380 18 P HA 0.281 nan 4.420 nan 0.000 0.220 18 P C 0.690 178.024 177.300 0.057 0.000 1.051 18 P CA 0.348 63.488 63.100 0.066 0.000 1.049 18 P CB 0.245 31.971 31.700 0.044 0.000 0.926 19 E N 0.203 120.422 120.200 0.031 0.000 2.158 19 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 19 E C 2.016 178.597 176.600 -0.031 0.000 0.982 19 E CA 0.680 57.083 56.400 0.004 0.000 0.823 19 E CB -0.054 29.643 29.700 -0.005 0.000 0.766 19 E HN -0.032 nan 8.360 nan 0.000 0.468 20 V N 0.068 119.951 119.914 -0.052 0.000 2.244 20 V HA -0.236 3.883 4.120 -0.000 0.000 0.244 20 V C 1.744 177.664 176.094 -0.291 0.000 1.042 20 V CA 1.762 63.942 62.300 -0.201 0.000 1.006 20 V CB -0.434 31.237 31.823 -0.254 0.000 0.641 20 V HN 0.255 nan 8.190 nan 0.000 0.446 21 Y N -0.443 119.879 120.300 0.037 0.000 2.524 21 Y HA 0.513 5.062 4.550 -0.000 0.000 0.270 21 Y C 1.375 177.309 175.900 0.056 0.000 1.094 21 Y CA 0.608 58.740 58.100 0.053 0.000 1.276 21 Y CB 0.380 38.877 38.460 0.061 0.000 1.130 21 Y HN 0.401 nan 8.280 nan 0.000 0.536 22 G N 1.127 110.037 108.800 0.183 0.000 2.660 22 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.247 22 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.247 22 G C 0.480 175.449 174.900 0.113 0.000 1.328 22 G CA -0.213 44.963 45.100 0.126 0.000 0.884 22 G HN 0.289 nan 8.290 nan 0.000 0.531 23 R N -0.813 119.736 120.500 0.082 0.000 2.308 23 R HA 0.193 4.533 4.340 -0.000 0.000 0.202 23 R C 1.364 177.688 176.300 0.041 0.000 0.898 23 R CA 1.040 57.173 56.100 0.056 0.000 1.046 23 R CB -0.292 30.032 30.300 0.041 0.000 1.026 23 R HN 1.188 nan 8.270 nan 0.000 0.512 24 T N 1.708 116.292 114.554 0.050 0.000 2.870 24 T HA 0.135 4.484 4.350 -0.000 0.000 0.300 24 T C 0.510 175.214 174.700 0.007 0.000 0.989 24 T CA -0.206 61.907 62.100 0.022 0.000 1.139 24 T CB 1.296 70.181 68.868 0.029 0.000 0.920 24 T HN 0.341 nan 8.240 nan 0.000 0.537 25 T N 2.598 117.138 114.554 -0.025 0.000 2.847 25 T HA 0.344 4.694 4.350 -0.000 0.000 0.279 25 T C 1.309 175.974 174.700 -0.057 0.000 0.984 25 T CA -0.911 61.169 62.100 -0.033 0.000 0.988 25 T CB 0.902 69.746 68.868 -0.040 0.000 1.040 25 T HN 0.492 nan 8.240 nan 0.000 0.528 26 L N 0.723 121.922 121.223 -0.039 0.000 2.046 26 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 26 L C 2.710 179.483 176.870 -0.163 0.000 1.077 26 L CA 1.806 56.626 54.840 -0.034 0.000 0.747 26 L CB -0.936 41.152 42.059 0.048 0.000 0.896 26 L HN 0.833 nan 8.230 nan 0.000 0.432 27 E N -0.587 119.527 120.200 -0.143 0.000 2.085 27 E HA -0.280 4.069 4.350 -0.000 0.000 0.194 27 E C 2.050 178.497 176.600 -0.255 0.000 0.994 27 E CA 1.654 57.933 56.400 -0.202 0.000 0.801 27 E CB -0.197 29.426 29.700 -0.128 0.000 0.743 27 E HN 0.628 nan 8.360 nan 0.000 0.453 28 E N 0.901 120.985 120.200 -0.195 0.000 2.110 28 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 28 E C 2.158 178.586 176.600 -0.287 0.000 0.988 28 E CA 0.413 56.690 56.400 -0.206 0.000 0.804 28 E CB -0.003 29.617 29.700 -0.133 0.000 0.745 28 E HN 0.183 nan 8.360 nan 0.000 0.458 29 L N 1.267 122.316 121.223 -0.291 0.000 2.027 29 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 29 L C 2.255 178.775 176.870 -0.583 0.000 1.074 29 L CA 1.657 56.289 54.840 -0.347 0.000 0.745 29 L CB -0.347 41.571 42.059 -0.236 0.000 0.898 29 L HN 0.222 nan 8.230 nan 0.000 0.433 30 E N 0.223 119.849 120.200 -0.956 0.000 2.077 30 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 30 E C 2.095 178.338 176.600 -0.595 0.000 0.989 30 E CA 1.143 56.796 56.400 -1.245 0.000 0.800 30 E CB -0.456 28.370 29.700 -1.458 0.000 0.746 30 E HN 0.546 nan 8.360 nan 0.000 0.452 31 A N 2.080 124.620 122.820 -0.467 0.000 1.884 31 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 31 A C 2.282 179.608 177.584 -0.430 0.000 1.197 31 A CA 1.590 53.415 52.037 -0.353 0.000 0.637 31 A CB -0.672 18.156 19.000 -0.287 0.000 0.827 31 A HN 0.193 nan 8.150 nan 0.000 0.450 32 L N -0.433 120.437 121.223 -0.589 0.000 2.079 32 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 32 L C 2.729 178.975 176.870 -1.040 0.000 1.081 32 L CA 1.541 55.747 54.840 -1.057 0.000 0.752 32 L CB -1.622 39.604 42.059 -1.387 0.000 0.896 32 L HN 0.576 nan 8.230 nan 0.000 0.433 33 C N -0.702 118.343 119.300 -0.425 0.000 2.466 33 C HA -0.114 4.345 4.460 -0.000 0.000 0.278 33 C C 2.712 177.736 174.990 0.056 0.000 1.288 33 C CA 0.545 59.619 59.018 0.094 0.000 1.722 33 C CB -0.648 27.238 27.740 0.244 0.000 2.017 33 C HN 0.619 nan 8.230 nan 0.000 0.488 34 E N 2.293 122.448 120.200 -0.075 0.000 2.048 34 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 34 E C 2.155 178.732 176.600 -0.039 0.000 1.021 34 E CA 2.394 58.764 56.400 -0.051 0.000 0.825 34 E CB -0.476 29.159 29.700 -0.107 0.000 0.756 34 E HN 0.537 nan 8.360 nan 0.000 0.454 35 A N 0.862 123.602 122.820 -0.133 0.000 1.873 35 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 35 A C 2.074 179.682 177.584 0.040 0.000 1.186 35 A CA 1.421 53.398 52.037 -0.100 0.000 0.616 35 A CB -1.227 17.645 19.000 -0.213 0.000 0.823 35 A HN 0.543 nan 8.150 nan 0.000 0.442 36 W N -0.102 121.206 121.300 0.014 0.000 2.342 36 W HA -0.065 4.595 4.660 -0.000 0.000 0.297 36 W C 2.469 179.008 176.519 0.033 0.000 1.213 36 W CA 0.801 58.162 57.345 0.027 0.000 1.251 36 W CB -1.438 28.048 29.460 0.044 0.000 1.136 36 W HN 0.433 nan 8.180 nan 0.000 0.526 37 G N -0.003 108.957 108.800 0.266 0.000 2.394 37 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 37 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 37 G C 1.792 176.761 174.900 0.114 0.000 1.165 37 G CA 1.562 46.765 45.100 0.172 0.000 0.784 37 G HN 0.226 nan 8.290 nan 0.000 0.535 38 A N 2.048 124.922 122.820 0.090 0.000 1.845 38 A HA -0.068 4.251 4.320 -0.000 0.000 0.215 38 A C 2.174 179.796 177.584 0.063 0.000 1.195 38 A CA 1.987 54.059 52.037 0.057 0.000 0.616 38 A CB -0.685 18.334 19.000 0.031 0.000 0.832 38 A HN 0.564 nan 8.150 nan 0.000 0.443 39 E N -0.898 119.352 120.200 0.083 0.000 2.396 39 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 39 E C 1.162 177.805 176.600 0.071 0.000 1.023 39 E CA 0.985 57.433 56.400 0.080 0.000 0.857 39 E CB -0.165 29.597 29.700 0.104 0.000 0.775 39 E HN 0.383 nan 8.360 nan 0.000 0.525 40 L N -0.169 121.101 121.223 0.078 0.000 2.664 40 L HA 0.324 4.664 4.340 -0.000 0.000 0.233 40 L C 1.293 178.189 176.870 0.043 0.000 1.113 40 L CA 1.201 56.076 54.840 0.059 0.000 0.896 40 L CB 0.219 42.322 42.059 0.074 0.000 1.163 40 L HN 0.361 nan 8.230 nan 0.000 0.497 41 G N 0.307 109.134 108.800 0.044 0.000 2.160 41 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 41 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 41 G C -0.170 174.752 174.900 0.036 0.000 1.022 41 G CA 0.281 45.400 45.100 0.032 0.000 0.741 41 G HN 0.138 nan 8.290 nan 0.000 0.508 42 L N 0.853 122.109 121.223 0.053 0.000 2.341 42 L HA 0.788 5.128 4.340 -0.000 0.000 0.278 42 L C 0.930 177.844 176.870 0.074 0.000 1.005 42 L CA -0.494 54.385 54.840 0.064 0.000 0.818 42 L CB 1.435 43.542 42.059 0.080 0.000 1.259 42 L HN 0.309 nan 8.230 nan 0.000 0.418 43 G N 2.565 111.408 108.800 0.071 0.000 2.420 43 G HA2 0.565 4.525 3.960 -0.000 0.000 0.284 43 G HA3 0.565 4.525 3.960 -0.000 0.000 0.284 43 G C -0.848 174.126 174.900 0.123 0.000 1.177 43 G CA -0.233 44.913 45.100 0.077 0.000 0.841 43 G HN 0.689 nan 8.290 nan 0.000 0.527 44 V N 0.008 120.000 119.914 0.129 0.000 2.841 44 V HA 0.815 4.935 4.120 -0.000 0.000 0.310 44 V C -0.619 175.576 176.094 0.170 0.000 1.090 44 V CA -1.105 61.296 62.300 0.168 0.000 0.930 44 V CB 1.373 33.299 31.823 0.171 0.000 1.014 44 V HN 0.969 nan 8.190 nan 0.000 0.425 45 V N 5.450 125.479 119.914 0.192 0.000 2.555 45 V HA 0.785 4.905 4.120 -0.000 0.000 0.302 45 V C -1.364 174.777 176.094 0.078 0.000 1.038 45 V CA -0.662 61.722 62.300 0.140 0.000 0.887 45 V CB 1.698 33.633 31.823 0.187 0.000 0.991 45 V HN 1.014 nan 8.190 nan 0.000 0.434 46 F N 6.829 126.726 119.950 -0.088 0.000 2.467 46 F HA 0.815 5.342 4.527 -0.000 0.000 0.336 46 F C 0.084 175.791 175.800 -0.156 0.000 1.123 46 F CA -0.420 57.519 58.000 -0.101 0.000 0.964 46 F CB 1.372 40.329 39.000 -0.071 0.000 1.136 46 F HN 0.538 nan 8.300 nan 0.000 0.447 47 R N 3.713 123.970 120.500 -0.405 0.000 2.774 47 R HA 0.463 4.803 4.340 -0.000 0.000 0.272 47 R C -1.649 174.548 176.300 -0.173 0.000 1.000 47 R CA -1.125 54.786 56.100 -0.315 0.000 0.906 47 R CB 2.428 32.227 30.300 -0.836 0.000 1.227 47 R HN 0.542 nan 8.270 nan 0.000 0.468 48 Q N 1.237 121.114 119.800 0.129 0.000 2.309 48 Q HA 0.406 4.746 4.340 -0.000 0.000 0.273 48 Q C -1.755 174.466 176.000 0.368 0.000 1.040 48 Q CA -0.299 55.641 55.803 0.229 0.000 0.834 48 Q CB 2.962 31.806 28.738 0.175 0.000 1.345 48 Q HN 0.704 nan 8.270 nan 0.000 0.414 49 T N 1.367 116.085 114.554 0.273 0.000 2.868 49 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 49 T C -0.288 174.472 174.700 0.100 0.000 1.224 49 T CA -0.406 61.800 62.100 0.176 0.000 1.012 49 T CB 1.063 69.915 68.868 -0.026 0.000 1.221 49 T HN 0.579 nan 8.240 nan 0.000 0.499 50 N N 1.038 119.798 118.700 0.100 0.000 2.336 50 N HA 0.153 4.893 4.740 -0.000 0.000 0.189 50 N C -0.919 174.464 175.510 -0.210 0.000 1.113 50 N CA 0.319 53.328 53.050 -0.067 0.000 0.858 50 N CB 0.133 38.528 38.487 -0.153 0.000 0.970 50 N HN 0.563 nan 8.380 nan 0.000 0.471 51 Y N 0.754 120.999 120.300 -0.091 0.000 2.331 51 Y HA 0.157 4.707 4.550 -0.000 0.000 0.338 51 Y C 1.606 177.417 175.900 -0.148 0.000 0.992 51 Y CA -0.786 57.247 58.100 -0.111 0.000 1.121 51 Y CB 1.763 40.139 38.460 -0.139 0.000 1.184 51 Y HN -0.044 nan 8.280 nan 0.000 0.469 52 E N 2.671 122.869 120.200 -0.003 0.000 2.049 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 52 E C 2.080 178.641 176.600 -0.066 0.000 1.007 52 E CA 1.773 58.141 56.400 -0.053 0.000 0.809 52 E CB -0.190 29.476 29.700 -0.056 0.000 0.749 52 E HN 1.044 nan 8.360 nan 0.000 0.450 53 G N 0.268 109.047 108.800 -0.034 0.000 2.422 53 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 53 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 53 G C 1.507 176.299 174.900 -0.181 0.000 1.146 53 G CA 0.917 45.971 45.100 -0.076 0.000 0.769 53 G HN 0.309 nan 8.290 nan 0.000 0.547 54 Q N 0.030 119.679 119.800 -0.251 0.000 2.050 54 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 54 Q C 2.425 177.981 176.000 -0.740 0.000 0.980 54 Q CA 1.068 56.532 55.803 -0.564 0.000 0.840 54 Q CB -0.482 27.881 28.738 -0.625 0.000 0.898 54 Q HN 0.443 nan 8.270 nan 0.000 0.424 55 L N -0.178 120.782 121.223 -0.438 0.000 2.042 55 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 55 L C 2.275 179.077 176.870 -0.114 0.000 1.076 55 L CA 1.296 56.002 54.840 -0.224 0.000 0.749 55 L CB -0.308 41.695 42.059 -0.094 0.000 0.893 55 L HN 0.407 nan 8.230 nan 0.000 0.432 56 I N -0.342 120.155 120.570 -0.122 0.000 2.163 56 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 56 I C 2.458 178.550 176.117 -0.042 0.000 1.085 56 I CA 1.479 62.743 61.300 -0.060 0.000 1.347 56 I CB -0.274 37.691 38.000 -0.059 0.000 1.044 56 I HN 0.320 nan 8.210 nan 0.000 0.408 57 E N -0.090 120.038 120.200 -0.119 0.000 2.153 57 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 57 E C 2.037 178.693 176.600 0.095 0.000 0.988 57 E CA 1.191 57.558 56.400 -0.055 0.000 0.811 57 E CB -0.213 29.418 29.700 -0.115 0.000 0.746 57 E HN 0.577 nan 8.360 nan 0.000 0.466 58 W N 0.965 122.260 121.300 -0.009 0.000 2.388 58 W HA -0.097 4.563 4.660 -0.000 0.000 0.294 58 W C 2.455 178.961 176.519 -0.022 0.000 1.212 58 W CA 0.987 58.318 57.345 -0.022 0.000 1.271 58 W CB -1.138 28.291 29.460 -0.051 0.000 1.126 58 W HN 0.036 nan 8.180 nan 0.000 0.535 59 V N 0.133 120.161 119.914 0.191 0.000 2.453 59 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 59 V C 1.938 178.109 176.094 0.129 0.000 1.048 59 V CA 1.846 64.216 62.300 0.117 0.000 1.049 59 V CB -0.616 31.245 31.823 0.063 0.000 0.672 59 V HN 0.155 nan 8.190 nan 0.000 0.457 60 Q N -0.231 119.643 119.800 0.123 0.000 2.135 60 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 60 Q C 2.345 178.462 176.000 0.196 0.000 0.981 60 Q CA 2.409 58.294 55.803 0.136 0.000 0.856 60 Q CB -0.147 28.648 28.738 0.095 0.000 0.902 60 Q HN 0.670 nan 8.270 nan 0.000 0.425 61 Q N -0.616 119.288 119.800 0.172 0.000 2.339 61 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 61 Q C 1.835 177.913 176.000 0.130 0.000 0.925 61 Q CA 0.788 56.669 55.803 0.131 0.000 0.898 61 Q CB -0.015 28.819 28.738 0.160 0.000 1.013 61 Q HN 0.382 nan 8.270 nan 0.000 0.504 62 A N 0.657 123.594 122.820 0.195 0.000 1.915 62 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 62 A C 1.802 179.583 177.584 0.328 0.000 1.198 62 A CA 2.325 54.519 52.037 0.263 0.000 0.647 62 A CB -1.211 17.860 19.000 0.119 0.000 0.825 62 A HN 0.770 nan 8.150 nan 0.000 0.456 63 H N -1.876 117.295 119.070 0.169 0.000 2.428 63 H HA 0.045 4.601 4.556 -0.000 0.000 0.296 63 H C 1.935 177.319 175.328 0.094 0.000 1.062 63 H CA 1.217 57.343 56.048 0.130 0.000 1.350 63 H CB -0.380 29.433 29.762 0.086 0.000 1.403 63 H HN 0.588 nan 8.280 nan 0.000 0.533 64 Q N 0.750 120.204 119.800 -0.578 0.000 2.084 64 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 64 Q C 1.665 177.585 176.000 -0.133 0.000 0.978 64 Q CA 1.736 57.316 55.803 -0.371 0.000 0.844 64 Q CB -0.003 28.550 28.738 -0.308 0.000 0.898 64 Q HN 0.715 nan 8.270 nan 0.000 0.426 65 E N -0.785 119.390 120.200 -0.042 0.000 2.526 65 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 65 E C 0.765 177.229 176.600 -0.226 0.000 1.091 65 E CA 0.308 56.666 56.400 -0.070 0.000 0.880 65 E CB 0.111 29.850 29.700 0.064 0.000 0.873 65 E HN 0.548 nan 8.360 nan 0.000 0.527 66 G N 0.678 109.395 108.800 -0.139 0.000 2.175 66 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 66 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 66 G C 0.055 174.852 174.900 -0.172 0.000 0.982 66 G CA -0.375 44.625 45.100 -0.167 0.000 0.641 66 G HN 0.195 nan 8.290 nan 0.000 0.527 67 F N -0.007 119.955 119.950 0.020 0.000 2.563 67 F HA 0.423 4.949 4.527 -0.000 0.000 0.363 67 F C 1.690 177.518 175.800 0.046 0.000 1.123 67 F CA 0.448 58.466 58.000 0.029 0.000 1.307 67 F CB 0.877 39.894 39.000 0.028 0.000 1.115 67 F HN 0.046 nan 8.300 nan 0.000 0.592 68 L N 1.904 123.271 121.223 0.240 0.000 2.416 68 L HA 0.437 4.777 4.340 -0.000 0.000 0.216 68 L C 0.533 177.484 176.870 0.135 0.000 1.098 68 L CA 0.633 55.561 54.840 0.147 0.000 0.840 68 L CB -0.050 42.064 42.059 0.092 0.000 0.981 68 L HN 0.680 nan 8.230 nan 0.000 0.462 69 A N -0.568 122.341 122.820 0.148 0.000 2.586 69 A HA 0.654 4.973 4.320 -0.000 0.000 0.290 69 A C -1.549 176.065 177.584 0.050 0.000 1.086 69 A CA -0.554 51.540 52.037 0.095 0.000 0.665 69 A CB 0.959 20.014 19.000 0.092 0.000 1.279 69 A HN 0.032 nan 8.150 nan 0.000 0.423 70 I N 0.443 121.025 120.570 0.020 0.000 2.582 70 I HA 0.484 4.653 4.170 -0.000 0.000 0.292 70 I C -0.951 175.156 176.117 -0.017 0.000 1.066 70 I CA -0.985 60.291 61.300 -0.039 0.000 1.053 70 I CB 2.241 40.214 38.000 -0.046 0.000 1.241 70 I HN 0.345 nan 8.210 nan 0.000 0.421 71 V N 6.519 126.416 119.914 -0.028 0.000 2.394 71 V HA 0.448 4.567 4.120 -0.000 0.000 0.282 71 V C -0.595 175.458 176.094 -0.068 0.000 1.031 71 V CA -0.583 61.701 62.300 -0.026 0.000 0.881 71 V CB 1.691 33.534 31.823 0.035 0.000 0.982 71 V HN 0.407 nan 8.190 nan 0.000 0.451 72 L N 5.301 126.462 121.223 -0.103 0.000 2.406 72 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 72 L C -0.656 176.103 176.870 -0.185 0.000 0.980 72 L CA -0.172 54.602 54.840 -0.111 0.000 0.831 72 L CB 1.803 43.813 42.059 -0.082 0.000 1.253 72 L HN 0.589 nan 8.230 nan 0.000 0.406 73 N N 6.401 124.999 118.700 -0.171 0.000 2.707 73 N HA 0.488 5.228 4.740 -0.000 0.000 0.235 73 N C -2.241 173.182 175.510 -0.145 0.000 1.028 73 N CA -2.246 50.659 53.050 -0.242 0.000 0.906 73 N CB 1.678 40.071 38.487 -0.158 0.000 1.131 73 N HN 0.365 nan 8.380 nan 0.000 0.509 74 P HA 0.114 nan 4.420 nan 0.000 0.230 74 P C 0.717 178.003 177.300 -0.022 0.000 1.158 74 P CA 0.620 63.669 63.100 -0.084 0.000 0.769 74 P CB -0.014 31.625 31.700 -0.103 0.000 0.807 75 G N 0.273 109.079 108.800 0.009 0.000 2.569 75 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.259 75 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.259 75 G C 1.155 176.186 174.900 0.218 0.000 1.263 75 G CA 0.084 45.253 45.100 0.116 0.000 0.928 75 G HN 0.309 nan 8.290 nan 0.000 0.572 76 A N -0.774 122.209 122.820 0.273 0.000 2.070 76 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 76 A C 2.614 180.478 177.584 0.465 0.000 1.159 76 A CA 2.172 54.474 52.037 0.443 0.000 0.656 76 A CB -0.419 18.792 19.000 0.351 0.000 0.800 76 A HN 1.126 nan 8.150 nan 0.000 0.453 77 L N -0.160 121.100 121.223 0.062 0.000 2.261 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 77 L C 2.774 179.505 176.870 -0.231 0.000 1.114 77 L CA 1.546 56.158 54.840 -0.380 0.000 0.777 77 L CB -0.974 40.873 42.059 -0.353 0.000 0.910 77 L HN 0.607 nan 8.230 nan 0.000 0.440 78 T N -2.457 112.066 114.554 -0.051 0.000 2.996 78 T HA -0.210 4.140 4.350 -0.000 0.000 0.271 78 T C 1.419 175.936 174.700 -0.306 0.000 1.126 78 T CA 1.125 63.111 62.100 -0.189 0.000 1.103 78 T CB -0.377 68.400 68.868 -0.151 0.000 0.870 78 T HN 0.508 nan 8.240 nan 0.000 0.528 79 H N -0.744 118.406 119.070 0.133 0.000 2.594 79 H HA 0.237 4.793 4.556 -0.000 0.000 0.279 79 H C 0.553 176.065 175.328 0.306 0.000 1.042 79 H CA 0.521 56.736 56.048 0.279 0.000 1.177 79 H CB 0.257 30.340 29.762 0.535 0.000 1.524 79 H HN 0.828 nan 8.280 nan 0.000 0.537 80 Y N -2.840 117.430 120.300 -0.051 0.000 2.886 80 Y HA 0.240 4.790 4.550 -0.000 0.000 0.306 80 Y C 0.315 176.043 175.900 -0.287 0.000 0.938 80 Y CA -0.357 57.626 58.100 -0.194 0.000 1.146 80 Y CB 0.067 38.523 38.460 -0.007 0.000 1.439 80 Y HN -0.070 nan 8.280 nan 0.000 0.584 81 S N 1.681 117.071 115.700 -0.516 0.000 3.530 81 S HA 0.213 4.682 4.470 -0.000 0.000 0.279 81 S C 0.332 174.804 174.600 -0.214 0.000 1.280 81 S CA -0.387 57.595 58.200 -0.363 0.000 0.946 81 S CB -0.708 62.267 63.200 -0.375 0.000 1.501 81 S HN 0.463 nan 8.310 nan 0.000 0.498 82 Y N 2.644 122.923 120.300 -0.035 0.000 2.352 82 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 82 Y C 2.484 178.367 175.900 -0.028 0.000 1.136 82 Y CA 0.865 58.950 58.100 -0.024 0.000 1.227 82 Y CB -0.243 38.218 38.460 0.002 0.000 0.991 82 Y HN 0.778 nan 8.280 nan 0.000 0.545 83 A N 0.322 123.203 122.820 0.102 0.000 1.883 83 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 83 A C 2.232 179.822 177.584 0.010 0.000 1.186 83 A CA 1.431 53.496 52.037 0.047 0.000 0.624 83 A CB -1.024 17.993 19.000 0.027 0.000 0.822 83 A HN 0.513 nan 8.150 nan 0.000 0.444 84 L N -0.662 120.542 121.223 -0.032 0.000 2.012 84 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 84 L C 2.616 179.473 176.870 -0.021 0.000 1.073 84 L CA 1.696 56.510 54.840 -0.044 0.000 0.748 84 L CB -0.317 41.688 42.059 -0.089 0.000 0.891 84 L HN 0.554 nan 8.230 nan 0.000 0.431 85 L N -0.291 120.925 121.223 -0.012 0.000 1.997 85 L HA -0.351 3.989 4.340 -0.000 0.000 0.216 85 L C 2.127 179.016 176.870 0.030 0.000 1.074 85 L CA 2.187 57.038 54.840 0.019 0.000 0.763 85 L CB -0.486 41.622 42.059 0.083 0.000 0.890 85 L HN 0.369 nan 8.230 nan 0.000 0.434 86 D N -0.194 120.233 120.400 0.044 0.000 2.178 86 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 86 D C 2.160 178.472 176.300 0.021 0.000 0.980 86 D CA 1.320 55.340 54.000 0.033 0.000 0.842 86 D CB -0.021 40.801 40.800 0.037 0.000 0.948 86 D HN 0.500 nan 8.370 nan 0.000 0.472 87 A N 0.856 123.686 122.820 0.017 0.000 1.877 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 87 A C 2.247 179.842 177.584 0.019 0.000 1.186 87 A CA 1.525 53.573 52.037 0.018 0.000 0.620 87 A CB -0.758 18.249 19.000 0.012 0.000 0.822 87 A HN 0.341 nan 8.150 nan 0.000 0.443 88 I N -1.737 118.840 120.570 0.011 0.000 2.361 88 I HA -0.147 4.022 4.170 -0.000 0.000 0.251 88 I C 2.027 178.148 176.117 0.006 0.000 1.133 88 I CA 1.616 62.921 61.300 0.008 0.000 1.413 88 I CB -0.237 37.762 38.000 -0.002 0.000 1.073 88 I HN 0.108 nan 8.210 nan 0.000 0.424 89 R N 0.893 121.398 120.500 0.008 0.000 2.193 89 R HA 0.191 4.531 4.340 -0.000 0.000 0.213 89 R C 1.939 178.238 176.300 -0.001 0.000 1.055 89 R CA 0.956 57.058 56.100 0.004 0.000 0.995 89 R CB -0.315 29.990 30.300 0.008 0.000 0.893 89 R HN 0.546 nan 8.270 nan 0.000 0.459 90 A N 1.272 124.094 122.820 0.003 0.000 2.278 90 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 90 A C 0.327 177.901 177.584 -0.016 0.000 1.213 90 A CA 0.112 52.149 52.037 0.001 0.000 0.840 90 A CB 0.002 19.011 19.000 0.015 0.000 0.866 90 A HN 0.276 nan 8.150 nan 0.000 0.489 91 Q N -1.826 117.955 119.800 -0.031 0.000 2.456 91 Q HA 0.604 4.944 4.340 -0.000 0.000 0.283 91 Q C -2.680 173.258 176.000 -0.104 0.000 1.084 91 Q CA -1.549 54.200 55.803 -0.091 0.000 0.801 91 Q CB 1.239 29.968 28.738 -0.015 0.000 1.434 91 Q HN 0.003 nan 8.270 nan 0.000 0.419 92 P HA 0.142 nan 4.420 nan 0.000 0.245 92 P C -0.232 177.043 177.300 -0.042 0.000 1.199 92 P CA 0.186 63.216 63.100 -0.117 0.000 0.807 92 P CB 0.645 32.240 31.700 -0.174 0.000 1.002 93 L N 2.886 124.102 121.223 -0.012 0.000 2.456 93 L HA 0.209 4.548 4.340 -0.000 0.000 0.272 93 L C -1.861 175.030 176.870 0.036 0.000 1.189 93 L CA -1.883 52.981 54.840 0.041 0.000 0.846 93 L CB -0.351 41.758 42.059 0.084 0.000 1.111 93 L HN -0.081 nan 8.230 nan 0.000 0.475 94 P HA 0.089 nan 4.420 nan 0.000 0.268 94 P C -0.854 176.479 177.300 0.055 0.000 1.204 94 P CA -0.086 63.050 63.100 0.060 0.000 0.768 94 P CB 1.073 32.831 31.700 0.098 0.000 0.842 95 V N 4.192 124.127 119.914 0.035 0.000 2.487 95 V HA 0.236 4.356 4.120 -0.000 0.000 0.298 95 V C 0.235 176.328 176.094 -0.001 0.000 1.028 95 V CA -0.793 61.515 62.300 0.013 0.000 0.860 95 V CB 2.187 34.009 31.823 -0.002 0.000 0.991 95 V HN 0.249 nan 8.190 nan 0.000 0.427 96 V N 3.964 123.874 119.914 -0.007 0.000 2.370 96 V HA 0.366 4.485 4.120 -0.000 0.000 0.279 96 V C 0.218 176.272 176.094 -0.067 0.000 1.029 96 V CA -0.508 61.768 62.300 -0.040 0.000 0.870 96 V CB 1.502 33.312 31.823 -0.021 0.000 0.984 96 V HN 0.955 nan 8.190 nan 0.000 0.451 97 E N 3.390 123.549 120.200 -0.067 0.000 2.283 97 E HA 0.582 4.932 4.350 -0.000 0.000 0.278 97 E C -1.358 175.191 176.600 -0.084 0.000 1.027 97 E CA -0.252 56.099 56.400 -0.081 0.000 0.843 97 E CB 1.724 31.419 29.700 -0.009 0.000 1.062 97 E HN 0.474 nan 8.360 nan 0.000 0.401 98 V N 5.089 124.873 119.914 -0.217 0.000 2.841 98 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 98 V C -1.126 174.717 176.094 -0.420 0.000 1.090 98 V CA -0.596 61.544 62.300 -0.268 0.000 0.930 98 V CB 2.149 33.663 31.823 -0.514 0.000 1.014 98 V HN 0.748 nan 8.190 nan 0.000 0.425 99 H N 4.798 123.786 119.070 -0.136 0.000 2.930 99 H HA 0.409 4.965 4.556 -0.000 0.000 0.371 99 H C 0.176 175.523 175.328 0.033 0.000 1.169 99 H CA -0.652 55.376 56.048 -0.033 0.000 1.157 99 H CB 2.463 32.205 29.762 -0.033 0.000 1.789 99 H HN 0.420 nan 8.280 nan 0.000 0.547 100 L N 0.759 122.135 121.223 0.255 0.000 2.056 100 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 100 L C 1.408 178.354 176.870 0.126 0.000 1.078 100 L CA 1.347 56.343 54.840 0.260 0.000 0.749 100 L CB -0.235 42.045 42.059 0.368 0.000 0.901 100 L HN 0.601 nan 8.230 nan 0.000 0.433 101 T N -3.119 111.480 114.554 0.074 0.000 2.944 101 T HA 0.221 4.571 4.350 -0.000 0.000 0.284 101 T C 0.033 174.653 174.700 -0.132 0.000 1.010 101 T CA -0.830 61.224 62.100 -0.077 0.000 1.025 101 T CB 1.468 70.227 68.868 -0.183 0.000 1.079 101 T HN -0.055 nan 8.240 nan 0.000 0.516 102 N N 1.585 120.170 118.700 -0.192 0.000 2.415 102 N HA 0.126 4.866 4.740 -0.000 0.000 0.250 102 N C 1.186 176.539 175.510 -0.261 0.000 1.127 102 N CA -0.529 52.383 53.050 -0.230 0.000 0.945 102 N CB -0.334 38.040 38.487 -0.187 0.000 1.196 102 N HN 0.689 nan 8.380 nan 0.000 0.499 103 L N 2.704 123.694 121.223 -0.387 0.000 2.197 103 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 103 L C 0.993 177.607 176.870 -0.425 0.000 1.095 103 L CA 1.371 55.941 54.840 -0.450 0.000 0.764 103 L CB -0.412 41.259 42.059 -0.647 0.000 0.897 103 L HN 0.660 nan 8.230 nan 0.000 0.436 104 H N -1.229 117.758 119.070 -0.138 0.000 2.548 104 H HA 0.184 4.740 4.556 -0.000 0.000 0.265 104 H C 1.634 176.897 175.328 -0.108 0.000 0.969 104 H CA 0.458 56.438 56.048 -0.113 0.000 1.155 104 H CB 0.203 29.907 29.762 -0.097 0.000 1.394 104 H HN 0.293 nan 8.280 nan 0.000 0.570 105 A N 0.654 123.444 122.820 -0.049 0.000 2.507 105 A HA 0.278 4.598 4.320 -0.000 0.000 0.270 105 A C 0.835 178.359 177.584 -0.099 0.000 1.318 105 A CA -0.284 51.715 52.037 -0.064 0.000 0.924 105 A CB 0.044 19.003 19.000 -0.070 0.000 1.061 105 A HN 0.204 nan 8.150 nan 0.000 0.516 106 R N -0.526 119.895 120.500 -0.131 0.000 3.378 106 R HA 0.462 4.802 4.340 -0.000 0.000 0.224 106 R C -0.762 175.432 176.300 -0.178 0.000 1.689 106 R CA -1.027 54.975 56.100 -0.162 0.000 0.985 106 R CB 0.105 30.277 30.300 -0.213 0.000 1.957 106 R HN 0.242 nan 8.270 nan 0.000 0.541 107 E N 1.701 121.752 120.200 -0.248 0.000 2.437 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.263 107 E C 0.588 177.001 176.600 -0.312 0.000 1.030 107 E CA 0.343 56.586 56.400 -0.261 0.000 0.934 107 E CB 0.477 29.980 29.700 -0.329 0.000 0.943 107 E HN 0.482 nan 8.360 nan 0.000 0.444 108 E N 2.084 122.201 120.200 -0.138 0.000 2.097 108 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 108 E C 1.602 178.147 176.600 -0.091 0.000 1.000 108 E CA 1.549 57.902 56.400 -0.078 0.000 0.804 108 E CB -0.148 29.547 29.700 -0.009 0.000 0.740 108 E HN 0.694 nan 8.360 nan 0.000 0.454 109 F N 0.222 120.115 119.950 -0.095 0.000 2.202 109 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 109 F C 2.011 177.790 175.800 -0.035 0.000 1.082 109 F CA 0.837 58.754 58.000 -0.138 0.000 1.313 109 F CB -0.465 38.433 39.000 -0.170 0.000 1.024 109 F HN -0.173 nan 8.300 nan 0.000 0.495 110 R N 0.598 120.591 120.500 -0.845 0.000 2.193 110 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 110 R C 2.054 178.408 176.300 0.091 0.000 1.110 110 R CA 1.062 56.936 56.100 -0.377 0.000 0.988 110 R CB -0.315 29.640 30.300 -0.575 0.000 0.871 110 R HN 0.409 nan 8.270 nan 0.000 0.458 111 R N 0.283 120.792 120.500 0.015 0.000 2.276 111 R HA -0.035 4.305 4.340 -0.000 0.000 0.203 111 R C 0.366 176.786 176.300 0.199 0.000 1.017 111 R CA 0.391 56.541 56.100 0.084 0.000 1.010 111 R CB -0.074 30.319 30.300 0.155 0.000 0.900 111 R HN 0.270 nan 8.270 nan 0.000 0.469 112 H N -0.608 118.534 119.070 0.119 0.000 2.504 112 H HA 0.330 4.885 4.556 -0.000 0.000 0.322 112 H C -1.317 174.010 175.328 -0.002 0.000 1.055 112 H CA -1.317 54.782 56.048 0.085 0.000 1.231 112 H CB 1.650 31.479 29.762 0.112 0.000 1.417 112 H HN -0.205 nan 8.280 nan 0.000 0.472 113 S N 4.053 119.686 115.700 -0.111 0.000 2.498 113 S HA 0.257 4.727 4.470 -0.000 0.000 0.324 113 S C 1.146 175.589 174.600 -0.262 0.000 1.071 113 S CA -0.273 57.779 58.200 -0.246 0.000 1.113 113 S CB 0.169 63.260 63.200 -0.182 0.000 0.976 113 S HN 0.667 nan 8.310 nan 0.000 0.462 114 V N 3.568 123.263 119.914 -0.364 0.000 3.461 114 V HA 0.076 4.196 4.120 -0.000 0.000 0.267 114 V C 1.677 177.673 176.094 -0.164 0.000 1.186 114 V CA 1.671 63.787 62.300 -0.307 0.000 1.154 114 V CB -1.247 30.211 31.823 -0.608 0.000 0.802 114 V HN 0.932 nan 8.190 nan 0.000 0.474 115 T N -2.168 112.296 114.554 -0.151 0.000 3.054 115 T HA 0.283 4.633 4.350 -0.000 0.000 0.259 115 T C 2.002 176.671 174.700 -0.052 0.000 1.092 115 T CA 1.001 63.050 62.100 -0.085 0.000 1.121 115 T CB -0.085 68.730 68.868 -0.089 0.000 0.912 115 T HN 0.698 nan 8.240 nan 0.000 0.489 116 A N 2.951 125.738 122.820 -0.056 0.000 1.933 116 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 116 A C 0.344 177.915 177.584 -0.022 0.000 1.175 116 A CA 0.947 52.964 52.037 -0.033 0.000 0.628 116 A CB -1.643 17.338 19.000 -0.031 0.000 0.814 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 P HA -0.145 nan 4.420 nan 0.000 0.218 117 P C 1.235 178.534 177.300 -0.002 0.000 1.146 117 P CA 1.832 64.930 63.100 -0.002 0.000 0.813 117 P CB -0.024 31.683 31.700 0.012 0.000 0.778 118 A N -2.609 120.209 122.820 -0.003 0.000 2.275 118 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 118 A C 0.895 178.475 177.584 -0.007 0.000 1.201 118 A CA 0.080 52.116 52.037 -0.002 0.000 0.843 118 A CB -0.689 18.312 19.000 0.002 0.000 0.873 118 A HN 0.176 nan 8.150 nan 0.000 0.492 119 C N -1.063 118.229 119.300 -0.015 0.000 2.382 119 C HA 0.469 4.928 4.460 -0.000 0.000 0.363 119 C C 2.003 176.979 174.990 -0.025 0.000 1.213 119 C CA -0.480 58.525 59.018 -0.020 0.000 2.363 119 C CB 1.262 28.984 27.740 -0.030 0.000 2.397 119 C HN 0.744 nan 8.230 nan 0.000 0.573 120 R N 1.253 121.738 120.500 -0.025 0.000 2.073 120 R HA 0.163 4.502 4.340 -0.000 0.000 0.234 120 R C 0.722 176.961 176.300 -0.103 0.000 1.134 120 R CA 1.901 57.977 56.100 -0.039 0.000 0.952 120 R CB -0.517 29.782 30.300 -0.001 0.000 0.850 120 R HN 0.989 nan 8.270 nan 0.000 0.433 121 G N -1.659 107.064 108.800 -0.129 0.000 2.645 121 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 121 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 121 G C -1.706 173.138 174.900 -0.093 0.000 1.415 121 G CA -0.402 44.613 45.100 -0.141 0.000 0.785 121 G HN 0.203 nan 8.290 nan 0.000 0.483 122 I N -0.088 120.444 120.570 -0.064 0.000 2.647 122 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 122 I C -1.177 174.949 176.117 0.014 0.000 1.078 122 I CA -1.243 60.048 61.300 -0.014 0.000 1.048 122 I CB 2.172 40.176 38.000 0.007 0.000 1.239 122 I HN 0.629 nan 8.210 nan 0.000 0.421 123 V N 6.043 125.989 119.914 0.053 0.000 2.623 123 V HA 0.881 5.001 4.120 -0.000 0.000 0.304 123 V C -1.168 175.029 176.094 0.172 0.000 1.054 123 V CA 0.278 62.664 62.300 0.144 0.000 0.882 123 V CB 1.750 33.640 31.823 0.112 0.000 1.002 123 V HN 0.886 nan 8.190 nan 0.000 0.424 124 S N 4.120 119.905 115.700 0.142 0.000 2.546 124 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 124 S C 0.344 174.736 174.600 -0.346 0.000 1.140 124 S CA 0.484 58.676 58.200 -0.013 0.000 0.920 124 S CB 1.486 64.623 63.200 -0.105 0.000 1.083 124 S HN 2.682 nan 8.310 nan 0.000 0.476 125 G N 1.949 110.561 108.800 -0.314 0.000 2.380 125 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.197 125 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.197 125 G C 0.231 174.902 174.900 -0.382 0.000 1.001 125 G CA 0.061 44.876 45.100 -0.475 0.000 0.668 125 G HN 0.808 nan 8.290 nan 0.000 0.483 126 F N 2.439 122.415 119.950 0.043 0.000 2.692 126 F HA 0.459 4.986 4.527 -0.000 0.000 0.303 126 F C 1.940 177.796 175.800 0.094 0.000 1.114 126 F CA 0.885 58.913 58.000 0.047 0.000 1.361 126 F CB 0.333 39.346 39.000 0.021 0.000 1.063 126 F HN 0.738 nan 8.300 nan 0.000 0.550 127 G N 1.497 110.432 108.800 0.226 0.000 2.562 127 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 127 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 127 G C -1.816 173.295 174.900 0.350 0.000 1.269 127 G CA -0.275 44.975 45.100 0.250 0.000 0.919 127 G HN 0.140 nan 8.290 nan 0.000 0.574 128 P HA 0.021 nan 4.420 nan 0.000 0.221 128 P C 2.135 179.739 177.300 0.507 0.000 1.145 128 P CA 1.254 64.636 63.100 0.470 0.000 0.795 128 P CB -0.097 31.825 31.700 0.370 0.000 0.775 129 L N -1.191 120.206 121.223 0.290 0.000 2.265 129 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 129 L C 2.285 179.164 176.870 0.014 0.000 1.117 129 L CA 1.102 55.933 54.840 -0.014 0.000 0.782 129 L CB -1.060 40.985 42.059 -0.023 0.000 0.914 129 L HN 0.002 nan 8.230 nan 0.000 0.441 130 S N -0.807 115.035 115.700 0.237 0.000 2.374 130 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 130 S C 1.822 176.450 174.600 0.047 0.000 1.037 130 S CA 1.579 59.887 58.200 0.179 0.000 1.024 130 S CB -0.382 62.919 63.200 0.168 0.000 0.861 130 S HN 0.398 nan 8.310 nan 0.000 0.456 131 Y N 1.431 121.772 120.300 0.068 0.000 2.220 131 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 131 Y C 2.482 178.353 175.900 -0.049 0.000 1.129 131 Y CA 0.779 58.939 58.100 0.101 0.000 1.161 131 Y CB -0.259 38.380 38.460 0.298 0.000 0.997 131 Y HN 0.050 nan 8.280 nan 0.000 0.522 132 K N 0.811 121.053 120.400 -0.262 0.000 2.020 132 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 132 K C 1.909 178.322 176.600 -0.312 0.000 1.050 132 K CA 1.618 57.517 56.287 -0.646 0.000 0.929 132 K CB -0.688 30.959 32.500 -1.423 0.000 0.714 132 K HN 0.344 nan 8.250 nan 0.000 0.443 133 L N 0.217 121.279 121.223 -0.268 0.000 2.043 133 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 133 L C 2.661 179.493 176.870 -0.063 0.000 1.075 133 L CA 1.491 56.220 54.840 -0.185 0.000 0.752 133 L CB -0.823 41.087 42.059 -0.248 0.000 0.891 133 L HN 0.217 nan 8.230 nan 0.000 0.432 134 A N 0.511 123.315 122.820 -0.026 0.000 1.902 134 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 134 A C 2.273 179.922 177.584 0.109 0.000 1.181 134 A CA 1.369 53.434 52.037 0.045 0.000 0.623 134 A CB -0.667 18.348 19.000 0.024 0.000 0.818 134 A HN 0.376 nan 8.150 nan 0.000 0.443 135 L N -0.574 120.700 121.223 0.085 0.000 2.131 135 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 135 L C 2.560 179.463 176.870 0.055 0.000 1.092 135 L CA 1.240 56.136 54.840 0.094 0.000 0.759 135 L CB -0.613 41.525 42.059 0.131 0.000 0.903 135 L HN 0.375 nan 8.230 nan 0.000 0.435 136 V N -1.000 118.924 119.914 0.018 0.000 2.379 136 V HA -0.313 3.806 4.120 -0.000 0.000 0.245 136 V C 2.382 178.494 176.094 0.031 0.000 1.044 136 V CA 1.434 63.735 62.300 0.003 0.000 1.036 136 V CB -0.415 31.384 31.823 -0.041 0.000 0.664 136 V HN 0.473 nan 8.190 nan 0.000 0.453 137 Y N 0.508 120.784 120.300 -0.040 0.000 2.081 137 Y HA -0.242 4.307 4.550 -0.000 0.000 0.280 137 Y C 2.208 178.103 175.900 -0.008 0.000 1.163 137 Y CA 2.474 60.558 58.100 -0.026 0.000 1.135 137 Y CB -0.582 37.862 38.460 -0.027 0.000 0.970 137 Y HN 0.272 nan 8.280 nan 0.000 0.498 138 L N 0.264 121.441 121.223 -0.076 0.000 2.046 138 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 138 L C 2.744 179.533 176.870 -0.135 0.000 1.077 138 L CA 1.911 56.672 54.840 -0.132 0.000 0.747 138 L CB -2.005 40.089 42.059 0.058 0.000 0.896 138 L HN 0.413 nan 8.230 nan 0.000 0.432 139 A N -0.850 121.928 122.820 -0.069 0.000 1.883 139 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 139 A C 2.344 179.873 177.584 -0.092 0.000 1.186 139 A CA 1.868 53.874 52.037 -0.052 0.000 0.624 139 A CB -0.589 18.401 19.000 -0.017 0.000 0.822 139 A HN 0.453 nan 8.150 nan 0.000 0.444 140 E N -0.725 119.394 120.200 -0.134 0.000 2.153 140 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 140 E C 0.319 176.804 176.600 -0.190 0.000 0.988 140 E CA 1.176 57.489 56.400 -0.144 0.000 0.811 140 E CB -0.025 29.595 29.700 -0.134 0.000 0.746 140 E HN 0.559 nan 8.360 nan 0.000 0.466 141 T N -0.295 114.075 114.554 -0.307 0.000 2.902 141 T HA 0.637 4.986 4.350 -0.000 0.000 0.280 141 T C -0.009 174.596 174.700 -0.158 0.000 0.992 141 T CA 0.146 62.065 62.100 -0.302 0.000 1.015 141 T CB 1.389 69.908 68.868 -0.582 0.000 1.044 141 T HN 0.208 nan 8.240 nan 0.000 0.520 142 L N 0.000 121.156 121.223 -0.111 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502