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 3gxh_1_A DATA FIRST_RESID 23 DATA SEQUENCE NIESIENLQG IRALQQQAPQ LLSSGLPNEQ QFSLLKQAGV DVVINLXPDS DATA SEQUENCE SKDAHPDEGK LVTQAGXDYV YIPVDWQNPK VEDVEAFFAA XDQHKGKDVL DATA SEQUENCE VHCLANYRAS AFAYLYQLKQ GQNPNXAQTX TPWNDELAIY PKWQALLTEV DATA SEQUENCE SAKYGH 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.517 175.510 0.011 0.000 1.280 23 N CA 0.000 53.057 53.050 0.012 0.000 0.885 23 N CB 0.000 38.493 38.487 0.010 0.000 1.341 24 I N 0.208 120.785 120.570 0.010 0.000 2.286 24 I HA -0.077 3.630 4.170 -0.771 0.000 0.248 24 I C 2.217 178.338 176.117 0.008 0.000 1.115 24 I CA 2.212 63.518 61.300 0.010 0.000 1.392 24 I CB -0.155 37.850 38.000 0.009 0.000 1.065 24 I HN 0.901 nan 8.210 nan 0.000 0.418 25 E N -0.188 120.016 120.200 0.006 0.000 2.058 25 E HA -0.234 3.653 4.350 -0.771 0.000 0.194 25 E C 2.163 178.765 176.600 0.004 0.000 0.997 25 E CA 1.739 58.141 56.400 0.004 0.000 0.801 25 E CB -0.130 29.572 29.700 0.003 0.000 0.746 25 E HN 0.513 nan 8.360 nan 0.000 0.450 26 S N -0.007 115.697 115.700 0.006 0.000 2.419 26 S HA -0.110 3.897 4.470 -0.771 0.000 0.233 26 S C 1.817 176.421 174.600 0.006 0.000 1.016 26 S CA 0.944 59.148 58.200 0.006 0.000 0.974 26 S CB -0.119 63.087 63.200 0.010 0.000 0.786 26 S HN 0.290 nan 8.310 nan 0.000 0.492 27 I N 1.174 121.749 120.570 0.008 0.000 2.400 27 I HA -0.060 3.647 4.170 -0.771 0.000 0.248 27 I C 2.299 178.419 176.117 0.005 0.000 1.109 27 I CA 0.804 62.109 61.300 0.009 0.000 1.425 27 I CB -0.255 37.753 38.000 0.013 0.000 1.094 27 I HN 0.191 nan 8.210 nan 0.000 0.425 28 E N 0.942 121.144 120.200 0.003 0.000 2.171 28 E HA -0.244 3.643 4.350 -0.771 0.000 0.197 28 E C 1.322 177.919 176.600 -0.005 0.000 0.997 28 E CA 1.119 57.519 56.400 -0.000 0.000 0.810 28 E CB -0.220 29.480 29.700 0.000 0.000 0.738 28 E HN 0.402 nan 8.360 nan 0.000 0.467 29 N N 0.181 118.878 118.700 -0.005 0.000 2.571 29 N HA -0.027 4.250 4.740 -0.771 0.000 0.189 29 N C 1.063 176.563 175.510 -0.017 0.000 1.154 29 N CA 0.503 53.547 53.050 -0.010 0.000 0.907 29 N CB 0.178 38.660 38.487 -0.007 0.000 0.977 29 N HN 0.215 nan 8.380 nan 0.000 0.449 30 L N -0.128 121.086 121.223 -0.015 0.000 2.592 30 L HA 0.135 4.012 4.340 -0.771 0.000 0.227 30 L C 1.354 178.207 176.870 -0.029 0.000 1.127 30 L CA 0.175 55.000 54.840 -0.024 0.000 0.884 30 L CB 0.050 42.101 42.059 -0.013 0.000 1.065 30 L HN -0.027 nan 8.230 nan 0.000 0.457 31 Q N 0.386 120.173 119.800 -0.022 0.000 2.482 31 Q HA 0.016 3.893 4.340 -0.771 0.000 0.209 31 Q C 1.910 177.892 176.000 -0.029 0.000 0.961 31 Q CA 0.826 56.616 55.803 -0.021 0.000 0.945 31 Q CB 0.171 28.901 28.738 -0.014 0.000 1.012 31 Q HN 0.489 nan 8.270 nan 0.000 0.515 32 G N -0.041 108.736 108.800 -0.037 0.000 2.939 32 G HA2 0.107 3.604 3.960 -0.771 0.000 0.210 32 G HA3 0.107 3.604 3.960 -0.771 0.000 0.210 32 G C 0.657 175.521 174.900 -0.061 0.000 1.160 32 G CA -0.317 44.756 45.100 -0.045 0.000 0.770 32 G HN 0.192 nan 8.290 nan 0.000 0.543 33 I N 1.246 121.774 120.570 -0.070 0.000 2.533 33 I HA 0.114 3.821 4.170 -0.771 0.000 0.284 33 I C 1.012 177.085 176.117 -0.073 0.000 1.109 33 I CA -0.661 60.583 61.300 -0.094 0.000 1.412 33 I CB 0.846 38.780 38.000 -0.110 0.000 1.396 33 I HN 0.003 nan 8.210 nan 0.000 0.543 34 R N 6.157 126.608 120.500 -0.081 0.000 2.504 34 R HA 0.048 3.925 4.340 -0.771 0.000 0.291 34 R C 0.891 177.161 176.300 -0.050 0.000 0.974 34 R CA 0.861 56.922 56.100 -0.064 0.000 1.077 34 R CB 0.174 30.432 30.300 -0.070 0.000 0.926 34 R HN 0.949 nan 8.270 nan 0.000 0.407 35 A N 3.549 126.345 122.820 -0.041 0.000 2.826 35 A HA -0.217 3.640 4.320 -0.771 0.000 0.274 35 A C 0.211 177.783 177.584 -0.020 0.000 1.443 35 A CA 0.818 52.834 52.037 -0.034 0.000 0.833 35 A CB -1.809 17.166 19.000 -0.041 0.000 1.023 35 A HN 0.753 nan 8.150 nan 0.000 0.600 36 L N -0.411 120.800 121.223 -0.019 0.000 2.455 36 L HA 0.446 4.323 4.340 -0.771 0.000 0.272 36 L C 0.364 177.239 176.870 0.007 0.000 1.174 36 L CA 0.692 55.529 54.840 -0.005 0.000 0.869 36 L CB 0.750 42.800 42.059 -0.015 0.000 1.130 36 L HN 0.556 nan 8.230 nan 0.000 0.474 37 Q N 3.956 123.771 119.800 0.025 0.000 2.263 37 Q HA 0.226 4.103 4.340 -0.771 0.000 0.266 37 Q C -1.321 174.710 176.000 0.051 0.000 1.002 37 Q CA -0.728 55.096 55.803 0.034 0.000 0.790 37 Q CB 1.686 30.447 28.738 0.038 0.000 1.272 37 Q HN 0.674 nan 8.270 nan 0.000 0.435 38 Q N 2.405 122.234 119.800 0.047 0.000 2.293 38 Q HA 0.053 3.930 4.340 -0.771 0.000 0.263 38 Q C 0.249 176.291 176.000 0.070 0.000 1.002 38 Q CA 0.361 56.199 55.803 0.057 0.000 0.910 38 Q CB 0.893 29.659 28.738 0.046 0.000 1.185 38 Q HN 0.627 nan 8.270 nan 0.000 0.401 39 Q N 2.057 121.911 119.800 0.091 0.000 2.373 39 Q HA 0.307 4.184 4.340 -0.771 0.000 0.210 39 Q C -0.434 175.629 176.000 0.105 0.000 0.913 39 Q CA 0.829 56.698 55.803 0.111 0.000 0.911 39 Q CB 1.022 29.849 28.738 0.149 0.000 1.040 39 Q HN 0.640 nan 8.270 nan 0.000 0.521 40 A N -0.229 122.649 122.820 0.097 0.000 2.601 40 A HA 0.472 4.329 4.320 -0.771 0.000 0.291 40 A C -2.381 175.246 177.584 0.072 0.000 1.075 40 A CA -0.951 51.138 52.037 0.086 0.000 0.671 40 A CB 0.456 19.521 19.000 0.109 0.000 1.277 40 A HN -0.207 nan 8.150 nan 0.000 0.417 41 P HA -0.141 nan 4.420 nan 0.000 0.217 41 P C 0.760 178.093 177.300 0.055 0.000 1.148 41 P CA 1.580 64.711 63.100 0.051 0.000 0.828 41 P CB 0.259 31.985 31.700 0.043 0.000 0.783 42 Q N -1.855 117.984 119.800 0.065 0.000 2.219 42 Q HA 0.244 4.121 4.340 -0.771 0.000 0.209 42 Q C -0.301 175.740 176.000 0.069 0.000 0.854 42 Q CA -0.267 55.574 55.803 0.064 0.000 0.960 42 Q CB 0.452 29.228 28.738 0.062 0.000 1.116 42 Q HN 0.131 nan 8.270 nan 0.000 0.500 43 L N 1.075 122.348 121.223 0.083 0.000 2.404 43 L HA 0.443 4.320 4.340 -0.771 0.000 0.272 43 L C -1.557 175.372 176.870 0.098 0.000 0.980 43 L CA -0.536 54.360 54.840 0.093 0.000 0.836 43 L CB 1.341 43.472 42.059 0.120 0.000 1.238 43 L HN -0.033 nan 8.230 nan 0.000 0.408 44 L N 3.677 124.957 121.223 0.095 0.000 2.334 44 L HA 0.756 4.633 4.340 -0.771 0.000 0.275 44 L C 0.064 176.999 176.870 0.109 0.000 1.036 44 L CA -0.555 54.339 54.840 0.091 0.000 0.807 44 L CB 1.982 44.087 42.059 0.076 0.000 1.231 44 L HN 0.768 nan 8.230 nan 0.000 0.438 45 S N 0.762 116.521 115.700 0.099 0.000 2.536 45 S HA 0.906 4.913 4.470 -0.771 0.000 0.298 45 S C -0.560 174.087 174.600 0.078 0.000 1.083 45 S CA -0.514 57.746 58.200 0.100 0.000 0.995 45 S CB 2.120 65.383 63.200 0.105 0.000 1.058 45 S HN 0.752 nan 8.310 nan 0.000 0.488 46 S N 1.190 116.944 115.700 0.090 0.000 2.661 46 S HA 0.834 4.841 4.470 -0.771 0.000 0.268 46 S C 0.249 174.892 174.600 0.073 0.000 1.162 46 S CA -0.534 57.699 58.200 0.056 0.000 0.817 46 S CB 0.578 63.790 63.200 0.020 0.000 1.141 46 S HN 1.366 nan 8.310 nan 0.000 0.477 47 G N -0.291 108.521 108.800 0.020 0.000 2.494 47 G HA2 0.497 3.995 3.960 -0.771 0.000 0.270 47 G HA3 0.497 3.995 3.960 -0.771 0.000 0.270 47 G C -0.689 174.206 174.900 -0.009 0.000 1.423 47 G CA -0.674 44.439 45.100 0.022 0.000 1.055 47 G HN 0.909 nan 8.290 nan 0.000 0.536 48 L N 1.568 122.770 121.223 -0.036 0.000 2.315 48 L HA 0.421 4.298 4.340 -0.771 0.000 0.283 48 L C -2.011 174.723 176.870 -0.226 0.000 1.089 48 L CA -1.911 52.868 54.840 -0.103 0.000 0.833 48 L CB 0.671 42.706 42.059 -0.041 0.000 1.170 48 L HN 0.113 nan 8.230 nan 0.000 0.442 49 P HA 0.182 nan 4.420 nan 0.000 0.271 49 P C -1.097 175.981 177.300 -0.370 0.000 1.216 49 P CA -0.247 62.515 63.100 -0.564 0.000 0.776 49 P CB 0.397 31.405 31.700 -1.153 0.000 0.881 50 N N 0.790 119.351 118.700 -0.232 0.000 2.327 50 N HA 0.002 4.279 4.740 -0.771 0.000 0.257 50 N C 1.073 176.510 175.510 -0.121 0.000 1.281 50 N CA -0.250 52.781 53.050 -0.031 0.000 0.942 50 N CB 0.049 38.524 38.487 -0.020 0.000 1.199 50 N HN 0.471 nan 8.380 nan 0.000 0.532 51 E N -0.820 119.401 120.200 0.035 0.000 2.058 51 E HA -0.312 3.575 4.350 -0.771 0.000 0.194 51 E C 1.602 178.231 176.600 0.047 0.000 0.997 51 E CA 1.475 57.917 56.400 0.070 0.000 0.801 51 E CB -0.085 29.634 29.700 0.031 0.000 0.746 51 E HN 0.718 nan 8.360 nan 0.000 0.450 52 Q N 0.385 120.180 119.800 -0.008 0.000 2.170 52 Q HA -0.237 3.641 4.340 -0.771 0.000 0.203 52 Q C 1.872 177.845 176.000 -0.046 0.000 0.976 52 Q CA 1.493 57.287 55.803 -0.014 0.000 0.858 52 Q CB -0.463 28.264 28.738 -0.019 0.000 0.907 52 Q HN 0.478 nan 8.270 nan 0.000 0.433 53 Q N -0.277 119.443 119.800 -0.133 0.000 2.224 53 Q HA -0.046 3.831 4.340 -0.771 0.000 0.203 53 Q C 1.671 177.545 176.000 -0.210 0.000 0.970 53 Q CA 1.050 56.733 55.803 -0.200 0.000 0.865 53 Q CB -0.157 28.411 28.738 -0.284 0.000 0.922 53 Q HN 0.321 nan 8.270 nan 0.000 0.445 54 F N 0.167 120.083 119.950 -0.057 0.000 2.186 54 F HA -0.166 3.897 4.527 -0.772 0.000 0.299 54 F C 2.451 178.228 175.800 -0.038 0.000 1.090 54 F CA 0.987 58.954 58.000 -0.056 0.000 1.307 54 F CB -0.405 38.544 39.000 -0.086 0.000 1.019 54 F HN -0.070 nan 8.300 nan 0.000 0.489 55 S N 0.310 116.087 115.700 0.128 0.000 2.382 55 S HA -0.134 3.873 4.470 -0.771 0.000 0.228 55 S C 2.193 176.817 174.600 0.040 0.000 1.027 55 S CA 0.974 59.214 58.200 0.066 0.000 0.991 55 S CB -0.493 62.730 63.200 0.038 0.000 0.823 55 S HN 0.283 nan 8.310 nan 0.000 0.469 56 L N 0.867 122.099 121.223 0.014 0.000 2.046 56 L HA -0.103 3.774 4.340 -0.771 0.000 0.208 56 L C 2.231 179.109 176.870 0.014 0.000 1.077 56 L CA 0.975 55.815 54.840 0.001 0.000 0.747 56 L CB -0.662 41.381 42.059 -0.026 0.000 0.896 56 L HN 0.282 nan 8.230 nan 0.000 0.432 57 L N -0.010 121.228 121.223 0.025 0.000 2.012 57 L HA -0.247 3.630 4.340 -0.771 0.000 0.210 57 L C 2.735 179.642 176.870 0.062 0.000 1.073 57 L CA 1.288 56.158 54.840 0.050 0.000 0.748 57 L CB -0.460 41.655 42.059 0.092 0.000 0.891 57 L HN 0.189 nan 8.230 nan 0.000 0.431 58 K N 0.388 120.831 120.400 0.071 0.000 2.032 58 K HA -0.222 3.635 4.320 -0.771 0.000 0.209 58 K C 2.086 178.710 176.600 0.039 0.000 1.048 58 K CA 1.658 57.979 56.287 0.057 0.000 0.927 58 K CB -0.225 32.307 32.500 0.052 0.000 0.712 58 K HN 0.268 nan 8.250 nan 0.000 0.441 59 Q N -0.808 119.012 119.800 0.032 0.000 2.226 59 Q HA -0.023 3.855 4.340 -0.771 0.000 0.204 59 Q C 1.785 177.799 176.000 0.022 0.000 0.975 59 Q CA 1.383 57.200 55.803 0.023 0.000 0.866 59 Q CB -0.124 28.624 28.738 0.017 0.000 0.915 59 Q HN 0.456 nan 8.270 nan 0.000 0.440 60 A N -0.344 122.491 122.820 0.024 0.000 2.206 60 A HA 0.259 4.116 4.320 -0.771 0.000 0.211 60 A C 1.503 179.105 177.584 0.029 0.000 1.158 60 A CA 0.903 52.954 52.037 0.024 0.000 0.761 60 A CB -0.167 18.847 19.000 0.022 0.000 0.801 60 A HN 0.455 nan 8.150 nan 0.000 0.473 61 G N -1.873 106.947 108.800 0.034 0.000 2.163 61 G HA2 -0.164 3.333 3.960 -0.771 0.000 0.213 61 G HA3 -0.164 3.333 3.960 -0.771 0.000 0.213 61 G C 0.129 175.056 174.900 0.044 0.000 0.991 61 G CA -0.066 45.056 45.100 0.036 0.000 0.653 61 G HN 0.705 nan 8.290 nan 0.000 0.518 62 V N 1.411 121.356 119.914 0.051 0.000 2.655 62 V HA 0.244 3.901 4.120 -0.771 0.000 0.300 62 V C 1.087 177.216 176.094 0.060 0.000 1.044 62 V CA 0.864 63.200 62.300 0.061 0.000 1.095 62 V CB 1.333 33.203 31.823 0.077 0.000 0.952 62 V HN 0.307 nan 8.190 nan 0.000 0.485 63 D N 2.390 122.823 120.400 0.054 0.000 2.379 63 D HA 0.149 4.326 4.640 -0.771 0.000 0.218 63 D C 0.048 176.371 176.300 0.039 0.000 1.006 63 D CA 0.837 54.868 54.000 0.051 0.000 0.893 63 D CB 1.154 41.989 40.800 0.057 0.000 1.019 63 D HN 0.383 nan 8.370 nan 0.000 0.503 64 V N 1.384 121.309 119.914 0.018 0.000 2.760 64 V HA 0.358 4.015 4.120 -0.771 0.000 0.309 64 V C -0.318 175.792 176.094 0.028 0.000 1.077 64 V CA -0.886 61.389 62.300 -0.040 0.000 0.910 64 V CB 2.939 34.628 31.823 -0.224 0.000 1.008 64 V HN -0.269 nan 8.190 nan 0.000 0.424 65 V N 5.379 125.340 119.914 0.079 0.000 2.384 65 V HA 0.525 4.182 4.120 -0.771 0.000 0.287 65 V C -0.312 175.845 176.094 0.104 0.000 1.020 65 V CA -0.349 62.061 62.300 0.184 0.000 0.850 65 V CB 1.713 33.732 31.823 0.327 0.000 0.987 65 V HN 0.699 nan 8.190 nan 0.000 0.436 66 I N 4.614 125.241 120.570 0.096 0.000 2.328 66 I HA 0.382 4.089 4.170 -0.771 0.000 0.287 66 I C -0.198 175.886 176.117 -0.055 0.000 1.012 66 I CA -0.349 60.956 61.300 0.008 0.000 1.195 66 I CB 1.380 39.453 38.000 0.122 0.000 1.350 66 I HN 0.521 nan 8.210 nan 0.000 0.464 67 N N 8.090 126.708 118.700 -0.137 0.000 2.437 67 N HA 0.500 4.777 4.740 -0.771 0.000 0.259 67 N C -0.913 174.479 175.510 -0.197 0.000 0.983 67 N CA -0.256 52.636 53.050 -0.264 0.000 0.937 67 N CB 0.947 39.505 38.487 0.117 0.000 1.122 67 N HN 0.478 nan 8.380 nan 0.000 0.499 71 D N -0.097 120.465 120.400 0.271 0.000 2.218 71 D HA -0.131 4.046 4.640 -0.771 0.000 0.204 71 D C 1.553 177.899 176.300 0.076 0.000 0.976 71 D CA 1.841 55.908 54.000 0.112 0.000 0.853 71 D CB -0.067 40.748 40.800 0.024 0.000 0.939 71 D HN 0.463 nan 8.370 nan 0.000 0.481 72 S N -0.409 115.345 115.700 0.090 0.000 2.474 72 S HA -0.075 3.932 4.470 -0.771 0.000 0.235 72 S C 1.202 175.822 174.600 0.032 0.000 0.997 72 S CA 0.068 58.301 58.200 0.055 0.000 0.949 72 S CB -0.186 63.049 63.200 0.059 0.000 0.766 72 S HN 0.078 nan 8.310 nan 0.000 0.517 73 S N 1.171 116.889 115.700 0.031 0.000 2.549 73 S HA 0.119 4.127 4.470 -0.771 0.000 0.286 73 S C 1.110 175.702 174.600 -0.015 0.000 1.314 73 S CA -0.409 57.791 58.200 -0.001 0.000 1.062 73 S CB 0.803 63.996 63.200 -0.011 0.000 0.865 73 S HN 0.399 nan 8.310 nan 0.000 0.498 74 K N 3.001 123.384 120.400 -0.028 0.000 2.280 74 K HA -0.031 3.826 4.320 -0.771 0.000 0.202 74 K C 1.046 177.617 176.600 -0.049 0.000 1.047 74 K CA 1.588 57.856 56.287 -0.032 0.000 0.942 74 K CB -0.496 31.984 32.500 -0.033 0.000 0.739 74 K HN 0.739 nan 8.250 nan 0.000 0.457 75 D N -0.111 120.250 120.400 -0.064 0.000 2.348 75 D HA 0.141 4.318 4.640 -0.771 0.000 0.211 75 D C 0.691 176.914 176.300 -0.128 0.000 0.998 75 D CA 0.242 54.186 54.000 -0.093 0.000 0.873 75 D CB 0.134 40.873 40.800 -0.101 0.000 0.925 75 D HN 0.343 nan 8.370 nan 0.000 0.524 76 A N 1.326 124.096 122.820 -0.084 0.000 2.425 76 A HA 0.085 3.942 4.320 -0.771 0.000 0.242 76 A C 0.336 177.853 177.584 -0.112 0.000 1.077 76 A CA -0.211 51.779 52.037 -0.079 0.000 0.781 76 A CB 0.177 19.187 19.000 0.017 0.000 1.020 76 A HN 0.138 nan 8.150 nan 0.000 0.494 77 H N 1.308 120.410 119.070 0.053 0.000 2.871 77 H HA 0.066 4.161 4.556 -0.768 0.000 0.355 77 H C -1.419 173.904 175.328 -0.010 0.000 1.092 77 H CA -0.975 55.089 56.048 0.027 0.000 1.420 77 H CB 0.208 29.995 29.762 0.041 0.000 1.400 77 H HN 0.413 nan 8.280 nan 0.000 0.604 78 P HA -0.087 nan 4.420 nan 0.000 0.218 78 P C 0.224 177.520 177.300 -0.008 0.000 1.149 78 P CA 1.453 64.571 63.100 0.031 0.000 0.817 78 P CB 0.483 32.195 31.700 0.020 0.000 0.785 79 D N -1.391 118.996 120.400 -0.022 0.000 2.527 79 D HA 0.010 4.187 4.640 -0.771 0.000 0.242 79 D C 0.620 176.795 176.300 -0.209 0.000 1.285 79 D CA -0.224 53.705 54.000 -0.119 0.000 0.886 79 D CB 0.143 40.871 40.800 -0.120 0.000 1.402 79 D HN -0.071 nan 8.370 nan 0.000 0.528 80 E N 1.441 121.520 120.200 -0.202 0.000 2.085 80 E HA -0.138 3.749 4.350 -0.771 0.000 0.194 80 E C 1.772 177.894 176.600 -0.798 0.000 0.994 80 E CA 1.566 57.761 56.400 -0.342 0.000 0.801 80 E CB 0.017 29.703 29.700 -0.024 0.000 0.743 80 E HN 0.516 nan 8.360 nan 0.000 0.453 81 G N 1.347 109.490 108.800 -1.095 0.000 2.442 81 G HA2 -0.331 3.167 3.960 -0.771 0.000 0.219 81 G HA3 -0.331 3.167 3.960 -0.771 0.000 0.219 81 G C 1.534 176.047 174.900 -0.645 0.000 1.141 81 G CA 0.974 45.241 45.100 -1.387 0.000 0.763 81 G HN 0.252 nan 8.290 nan 0.000 0.554 82 K N 0.114 120.254 120.400 -0.433 0.000 2.032 82 K HA -0.009 3.848 4.320 -0.771 0.000 0.209 82 K C 2.492 178.904 176.600 -0.315 0.000 1.048 82 K CA 1.035 57.150 56.287 -0.288 0.000 0.927 82 K CB -0.291 32.087 32.500 -0.202 0.000 0.712 82 K HN 0.356 nan 8.250 nan 0.000 0.441 83 L N 0.539 121.515 121.223 -0.412 0.000 2.046 83 L HA -0.170 3.707 4.340 -0.771 0.000 0.208 83 L C 2.440 178.998 176.870 -0.519 0.000 1.077 83 L CA 0.840 55.423 54.840 -0.429 0.000 0.747 83 L CB -0.488 41.262 42.059 -0.516 0.000 0.896 83 L HN 0.046 nan 8.230 nan 0.000 0.432 84 V N 0.063 119.551 119.914 -0.710 0.000 2.307 84 V HA -0.250 3.407 4.120 -0.771 0.000 0.245 84 V C 2.784 178.723 176.094 -0.258 0.000 1.045 84 V CA 2.383 64.344 62.300 -0.564 0.000 1.024 84 V CB -0.882 30.651 31.823 -0.483 0.000 0.651 84 V HN 0.670 nan 8.190 nan 0.000 0.449 85 T N -2.773 111.644 114.554 -0.229 0.000 2.904 85 T HA -0.188 3.699 4.350 -0.771 0.000 0.267 85 T C 1.817 176.460 174.700 -0.095 0.000 1.059 85 T CA 0.883 62.916 62.100 -0.112 0.000 1.137 85 T CB -0.267 68.551 68.868 -0.082 0.000 0.879 85 T HN 0.343 nan 8.240 nan 0.000 0.467 86 Q N 1.220 120.945 119.800 -0.124 0.000 2.226 86 Q HA 0.157 4.034 4.340 -0.771 0.000 0.204 86 Q C 2.456 178.420 176.000 -0.060 0.000 0.975 86 Q CA 1.449 57.200 55.803 -0.085 0.000 0.866 86 Q CB -0.593 28.089 28.738 -0.094 0.000 0.915 86 Q HN 0.762 nan 8.270 nan 0.000 0.440 87 A N 0.206 122.985 122.820 -0.068 0.000 2.238 87 A HA 0.380 4.237 4.320 -0.771 0.000 0.208 87 A C 0.958 178.540 177.584 -0.004 0.000 1.177 87 A CA 0.909 52.935 52.037 -0.019 0.000 0.804 87 A CB -0.376 18.633 19.000 0.015 0.000 0.823 87 A HN 0.375 nan 8.150 nan 0.000 0.482 91 Y N 1.003 121.293 120.300 -0.017 0.000 2.350 91 Y HA 0.593 4.679 4.550 -0.773 0.000 0.338 91 Y C -1.410 174.510 175.900 0.033 0.000 0.961 91 Y CA -0.481 57.612 58.100 -0.011 0.000 1.100 91 Y CB 1.380 39.819 38.460 -0.036 0.000 1.179 91 Y HN 0.173 nan 8.280 nan 0.000 0.454 92 V N 7.149 126.758 119.914 -0.508 0.000 2.487 92 V HA 0.281 3.939 4.120 -0.771 0.000 0.298 92 V C -1.519 174.247 176.094 -0.547 0.000 1.028 92 V CA -1.004 61.067 62.300 -0.382 0.000 0.860 92 V CB 1.451 33.189 31.823 -0.142 0.000 0.991 92 V HN 0.650 nan 8.190 nan 0.000 0.427 93 Y N 5.915 125.912 120.300 -0.505 0.000 2.345 93 Y HA 0.700 4.786 4.550 -0.774 0.000 0.331 93 Y C -0.430 175.397 175.900 -0.123 0.000 0.959 93 Y CA -1.459 56.439 58.100 -0.336 0.000 1.204 93 Y CB 1.374 39.726 38.460 -0.181 0.000 1.135 93 Y HN 0.586 nan 8.280 nan 0.000 0.477 94 I N 9.875 130.208 120.570 -0.396 0.000 2.668 94 I HA 0.280 3.987 4.170 -0.771 0.000 0.276 94 I C -2.524 173.338 176.117 -0.426 0.000 1.139 94 I CA -1.904 59.194 61.300 -0.336 0.000 1.133 94 I CB 1.166 39.122 38.000 -0.072 0.000 1.327 94 I HN 0.416 nan 8.210 nan 0.000 0.520 95 P HA 0.149 nan 4.420 nan 0.000 0.276 95 P C -0.494 176.696 177.300 -0.184 0.000 1.230 95 P CA -0.037 62.814 63.100 -0.416 0.000 0.776 95 P CB 1.924 33.365 31.700 -0.431 0.000 0.888 96 V N 3.274 123.130 119.914 -0.097 0.000 2.409 96 V HA 0.173 3.830 4.120 -0.771 0.000 0.291 96 V C 0.214 176.358 176.094 0.083 0.000 1.020 96 V CA -0.497 61.799 62.300 -0.008 0.000 0.848 96 V CB 1.479 33.284 31.823 -0.031 0.000 0.990 96 V HN 0.514 nan 8.190 nan 0.000 0.430 97 D N 3.474 123.919 120.400 0.075 0.000 2.348 97 D HA 0.021 4.198 4.640 -0.771 0.000 0.253 97 D C 0.801 177.230 176.300 0.215 0.000 1.161 97 D CA -0.051 54.020 54.000 0.118 0.000 0.876 97 D CB 0.733 41.564 40.800 0.052 0.000 1.160 97 D HN 0.653 nan 8.370 nan 0.000 0.459 98 W N 3.773 125.146 121.300 0.122 0.000 2.358 98 W HA -0.212 4.118 4.660 -0.550 0.000 0.303 98 W C 1.391 178.071 176.519 0.268 0.000 1.208 98 W CA 1.416 58.906 57.345 0.242 0.000 1.274 98 W CB 0.132 29.623 29.460 0.052 0.000 1.138 98 W HN 0.698 nan 8.180 nan 0.000 0.515 99 Q N -0.314 119.555 119.800 0.115 0.000 2.432 99 Q HA -0.067 3.811 4.340 -0.771 0.000 0.205 99 Q C 0.284 176.233 176.000 -0.086 0.000 0.945 99 Q CA 0.956 56.759 55.803 0.000 0.000 0.924 99 Q CB -0.188 28.612 28.738 0.103 0.000 1.016 99 Q HN 0.009 nan 8.270 nan 0.000 0.503 100 N N 1.056 119.690 118.700 -0.110 0.000 2.700 100 N HA 0.218 4.496 4.740 -0.771 0.000 0.242 100 N C -2.931 172.450 175.510 -0.215 0.000 1.541 100 N CA -1.769 51.185 53.050 -0.160 0.000 0.764 100 N CB 1.164 39.602 38.487 -0.080 0.000 1.319 100 N HN 0.007 nan 8.380 nan 0.000 0.518 101 P HA 0.141 nan 4.420 nan 0.000 0.271 101 P C -0.793 176.313 177.300 -0.323 0.000 1.216 101 P CA 0.184 63.023 63.100 -0.436 0.000 0.771 101 P CB 1.176 32.235 31.700 -1.069 0.000 0.864 102 K N 1.738 122.028 120.400 -0.184 0.000 2.203 102 K HA 0.263 4.121 4.320 -0.771 0.000 0.251 102 K C 1.273 177.779 176.600 -0.158 0.000 0.944 102 K CA -1.032 55.166 56.287 -0.148 0.000 0.829 102 K CB 1.828 34.274 32.500 -0.090 0.000 1.125 102 K HN 0.005 nan 8.250 nan 0.000 0.430 103 V N 1.632 121.458 119.914 -0.147 0.000 2.380 103 V HA -0.277 3.380 4.120 -0.771 0.000 0.251 103 V C 2.328 178.337 176.094 -0.142 0.000 1.063 103 V CA 2.165 64.376 62.300 -0.149 0.000 1.055 103 V CB -0.586 31.187 31.823 -0.082 0.000 0.657 103 V HN 0.911 nan 8.190 nan 0.000 0.455 104 E N 0.028 120.174 120.200 -0.090 0.000 2.153 104 E HA -0.272 3.615 4.350 -0.771 0.000 0.194 104 E C 1.702 178.264 176.600 -0.062 0.000 0.988 104 E CA 1.580 57.943 56.400 -0.062 0.000 0.811 104 E CB -0.112 29.566 29.700 -0.037 0.000 0.746 104 E HN 0.645 nan 8.360 nan 0.000 0.466 105 D N 0.405 120.773 120.400 -0.053 0.000 2.097 105 D HA -0.135 4.043 4.640 -0.771 0.000 0.197 105 D C 2.160 178.458 176.300 -0.004 0.000 0.984 105 D CA 1.169 55.194 54.000 0.041 0.000 0.826 105 D CB -0.244 40.657 40.800 0.168 0.000 0.973 105 D HN 0.145 nan 8.370 nan 0.000 0.460 106 V N 1.585 121.291 119.914 -0.347 0.000 2.287 106 V HA -0.238 3.419 4.120 -0.771 0.000 0.248 106 V C 2.309 177.940 176.094 -0.772 0.000 1.053 106 V CA 1.731 63.527 62.300 -0.841 0.000 1.027 106 V CB -0.550 30.658 31.823 -1.025 0.000 0.646 106 V HN 0.198 nan 8.190 nan 0.000 0.447 107 E N 0.313 120.230 120.200 -0.472 0.000 2.110 107 E HA -0.174 3.714 4.350 -0.771 0.000 0.193 107 E C 2.321 178.896 176.600 -0.042 0.000 0.988 107 E CA 1.213 57.474 56.400 -0.231 0.000 0.804 107 E CB -0.335 29.346 29.700 -0.031 0.000 0.745 107 E HN 0.613 nan 8.360 nan 0.000 0.458 108 A N 1.173 123.986 122.820 -0.012 0.000 1.902 108 A HA -0.193 3.664 4.320 -0.771 0.000 0.217 108 A C 1.970 179.635 177.584 0.135 0.000 1.181 108 A CA 1.084 53.158 52.037 0.062 0.000 0.623 108 A CB -0.684 18.349 19.000 0.055 0.000 0.818 108 A HN 0.336 nan 8.150 nan 0.000 0.443 109 F N 0.113 120.068 119.950 0.008 0.000 2.102 109 F HA -0.155 3.916 4.527 -0.761 0.000 0.298 109 F C 1.851 177.769 175.800 0.196 0.000 1.105 109 F CA 1.356 59.415 58.000 0.097 0.000 1.239 109 F CB -0.490 38.627 39.000 0.196 0.000 0.991 109 F HN 0.214 nan 8.300 nan 0.000 0.474 110 F N 0.866 120.734 119.950 -0.137 0.000 2.161 110 F HA -0.107 3.958 4.527 -0.771 0.000 0.300 110 F C 2.684 178.414 175.800 -0.116 0.000 1.089 110 F CA 0.787 58.672 58.000 -0.190 0.000 1.282 110 F CB -1.911 37.058 39.000 -0.052 0.000 1.010 110 F HN 0.118 nan 8.300 nan 0.000 0.485 111 A N -0.065 122.845 122.820 0.151 0.000 1.930 111 A HA 0.199 4.056 4.320 -0.771 0.000 0.217 111 A C 1.853 179.468 177.584 0.053 0.000 1.175 111 A CA 0.950 53.042 52.037 0.092 0.000 0.627 111 A CB -1.164 17.887 19.000 0.085 0.000 0.815 111 A HN 0.235 nan 8.150 nan 0.000 0.443 115 Q N 0.019 119.793 119.800 -0.043 0.000 2.488 115 Q HA -0.022 3.855 4.340 -0.771 0.000 0.211 115 Q C 0.093 175.848 176.000 -0.408 0.000 0.967 115 Q CA 0.995 56.681 55.803 -0.194 0.000 0.926 115 Q CB 0.069 28.669 28.738 -0.230 0.000 0.992 115 Q HN 0.454 nan 8.270 nan 0.000 0.506 116 H N -0.565 118.497 119.070 -0.013 0.000 2.505 116 H HA 0.212 4.306 4.556 -0.770 0.000 0.260 116 H C -0.699 174.627 175.328 -0.004 0.000 1.168 116 H CA -0.338 55.706 56.048 -0.006 0.000 0.945 116 H CB 0.355 30.111 29.762 -0.010 0.000 1.800 116 H HN -0.094 nan 8.280 nan 0.000 0.586 117 K N 0.608 121.035 120.400 0.044 0.000 2.484 117 K HA 0.108 3.965 4.320 -0.771 0.000 0.280 117 K C 1.001 177.630 176.600 0.049 0.000 1.013 117 K CA 1.187 57.501 56.287 0.044 0.000 1.029 117 K CB 0.089 32.600 32.500 0.018 0.000 0.902 117 K HN 0.693 nan 8.250 nan 0.000 0.481 118 G N 2.900 111.733 108.800 0.054 0.000 2.179 118 G HA2 -0.223 3.274 3.960 -0.771 0.000 0.260 118 G HA3 -0.223 3.274 3.960 -0.771 0.000 0.260 118 G C -0.173 174.761 174.900 0.056 0.000 0.977 118 G CA 0.128 45.258 45.100 0.049 0.000 0.641 118 G HN 0.527 nan 8.290 nan 0.000 0.533 119 K N 1.079 121.522 120.400 0.072 0.000 2.087 119 K HA 0.411 4.268 4.320 -0.771 0.000 0.255 119 K C -0.371 176.264 176.600 0.060 0.000 0.988 119 K CA -0.639 55.692 56.287 0.074 0.000 0.915 119 K CB 0.754 33.320 32.500 0.110 0.000 1.043 119 K HN 0.166 nan 8.250 nan 0.000 0.457 120 D N 1.572 122.004 120.400 0.054 0.000 2.295 120 D HA 0.180 4.358 4.640 -0.771 0.000 0.248 120 D C -0.419 175.909 176.300 0.047 0.000 1.154 120 D CA -0.144 53.886 54.000 0.051 0.000 0.857 120 D CB 1.188 42.018 40.800 0.050 0.000 1.117 120 D HN -0.016 nan 8.370 nan 0.000 0.468 121 V N 3.162 123.104 119.914 0.046 0.000 2.604 121 V HA 0.311 3.969 4.120 -0.771 0.000 0.305 121 V C -0.203 175.940 176.094 0.082 0.000 1.043 121 V CA -0.978 61.349 62.300 0.045 0.000 0.888 121 V CB 2.136 33.969 31.823 0.017 0.000 0.995 121 V HN 0.313 nan 8.190 nan 0.000 0.429 122 L N 5.390 126.678 121.223 0.110 0.000 2.296 122 L HA 0.740 4.617 4.340 -0.771 0.000 0.286 122 L C -0.533 176.445 176.870 0.181 0.000 1.023 122 L CA -0.047 54.882 54.840 0.148 0.000 0.812 122 L CB 1.651 43.814 42.059 0.173 0.000 1.223 122 L HN 0.513 nan 8.230 nan 0.000 0.421 123 V N 6.318 126.334 119.914 0.170 0.000 2.435 123 V HA 0.688 4.345 4.120 -0.771 0.000 0.290 123 V C -0.776 175.392 176.094 0.124 0.000 1.030 123 V CA -0.024 62.347 62.300 0.119 0.000 0.881 123 V CB 1.232 33.093 31.823 0.064 0.000 0.983 123 V HN 1.130 nan 8.190 nan 0.000 0.445 124 H N 4.718 123.802 119.070 0.022 0.000 2.977 124 H HA 0.875 4.966 4.556 -0.775 0.000 0.350 124 H C -0.183 175.141 175.328 -0.007 0.000 1.238 124 H CA -0.105 55.954 56.048 0.019 0.000 1.124 124 H CB 1.510 31.314 29.762 0.070 0.000 1.866 124 H HN 0.851 nan 8.280 nan 0.000 0.550 125 C N -0.207 119.144 119.300 0.084 0.000 3.961 125 C HA 0.478 4.475 4.460 -0.771 0.000 0.314 125 C C 1.257 176.347 174.990 0.167 0.000 5.085 125 C CA -0.153 58.875 59.018 0.017 0.000 1.563 125 C CB -0.082 27.605 27.740 -0.088 0.000 5.892 125 C HN 0.809 nan 8.230 nan 0.000 0.504 126 L N 1.378 122.608 121.223 0.011 0.000 2.145 126 L HA 0.535 4.412 4.340 -0.771 0.000 0.201 126 L C 1.789 178.630 176.870 -0.048 0.000 1.075 126 L CA 2.630 57.454 54.840 -0.026 0.000 0.773 126 L CB -0.570 41.424 42.059 -0.109 0.000 0.936 126 L HN 0.891 nan 8.230 nan 0.000 0.451 127 A N -1.424 121.353 122.820 -0.071 0.000 2.624 127 A HA 0.306 4.163 4.320 -0.771 0.000 0.287 127 A C 0.661 178.246 177.584 0.002 0.000 1.087 127 A CA 0.342 52.356 52.037 -0.037 0.000 0.964 127 A CB -0.368 18.595 19.000 -0.060 0.000 1.231 127 A HN 0.441 nan 8.150 nan 0.000 0.551 128 N N -2.046 116.647 118.700 -0.011 0.000 2.782 128 N HA -0.235 4.042 4.740 -0.771 0.000 0.251 128 N C 0.087 175.549 175.510 -0.081 0.000 1.101 128 N CA 1.442 54.478 53.050 -0.024 0.000 0.764 128 N CB -1.994 36.478 38.487 -0.025 0.000 1.122 128 N HN 0.564 nan 8.380 nan 0.000 0.561 129 Y N 0.296 120.380 120.300 -0.361 0.000 2.163 129 Y HA 0.150 4.475 4.550 -0.376 0.000 0.288 129 Y C 2.396 178.220 175.900 -0.128 0.000 1.112 129 Y CA 1.668 59.389 58.100 -0.631 0.000 1.104 129 Y CB -0.332 37.422 38.460 -1.176 0.000 1.016 129 Y HN 0.067 nan 8.280 nan 0.000 0.497 130 R N -0.037 120.457 120.500 -0.010 0.000 2.096 130 R HA -0.211 3.666 4.340 -0.771 0.000 0.240 130 R C 2.444 178.730 176.300 -0.024 0.000 1.139 130 R CA 1.599 57.689 56.100 -0.016 0.000 0.952 130 R CB -0.766 29.481 30.300 -0.089 0.000 0.854 130 R HN 0.351 nan 8.270 nan 0.000 0.436 131 A N 0.734 123.513 122.820 -0.067 0.000 1.898 131 A HA -0.175 3.682 4.320 -0.771 0.000 0.216 131 A C 2.212 179.857 177.584 0.102 0.000 1.181 131 A CA 1.839 53.832 52.037 -0.074 0.000 0.620 131 A CB -0.616 18.351 19.000 -0.056 0.000 0.819 131 A HN 0.464 nan 8.150 nan 0.000 0.442 132 S N 0.134 115.943 115.700 0.182 0.000 2.402 132 S HA 0.079 4.087 4.470 -0.771 0.000 0.229 132 S C 2.067 176.863 174.600 0.327 0.000 1.021 132 S CA 1.228 59.573 58.200 0.242 0.000 0.974 132 S CB -0.591 62.742 63.200 0.222 0.000 0.800 132 S HN 0.838 nan 8.310 nan 0.000 0.484 133 A N 1.208 124.287 122.820 0.431 0.000 1.873 133 A HA 0.136 3.993 4.320 -0.771 0.000 0.215 133 A C 1.900 179.816 177.584 0.553 0.000 1.186 133 A CA 1.293 53.590 52.037 0.433 0.000 0.616 133 A CB -1.018 18.307 19.000 0.542 0.000 0.823 133 A HN 0.501 nan 8.150 nan 0.000 0.442 134 F N 0.175 120.251 119.950 0.210 0.000 2.186 134 F HA -0.012 4.054 4.527 -0.769 0.000 0.299 134 F C 2.784 178.754 175.800 0.284 0.000 1.090 134 F CA 0.344 58.406 58.000 0.103 0.000 1.307 134 F CB -0.877 37.892 39.000 -0.385 0.000 1.019 134 F HN 0.265 nan 8.300 nan 0.000 0.489 135 A N -0.853 122.217 122.820 0.417 0.000 1.902 135 A HA -0.264 3.593 4.320 -0.771 0.000 0.217 135 A C 2.130 179.966 177.584 0.420 0.000 1.181 135 A CA 1.571 53.880 52.037 0.454 0.000 0.623 135 A CB -1.525 17.666 19.000 0.318 0.000 0.818 135 A HN 0.462 nan 8.150 nan 0.000 0.443 136 Y N 0.603 121.047 120.300 0.239 0.000 2.128 136 Y HA -0.193 3.896 4.550 -0.768 0.000 0.284 136 Y C 1.904 177.887 175.900 0.139 0.000 1.154 136 Y CA 1.944 60.130 58.100 0.143 0.000 1.149 136 Y CB -0.401 38.105 38.460 0.077 0.000 0.976 136 Y HN 0.210 nan 8.280 nan 0.000 0.505 137 L N -1.079 120.196 121.223 0.085 0.000 2.093 137 L HA -0.220 3.657 4.340 -0.771 0.000 0.208 137 L C 2.344 179.234 176.870 0.033 0.000 1.085 137 L CA 1.624 56.457 54.840 -0.011 0.000 0.755 137 L CB -0.812 41.351 42.059 0.173 0.000 0.904 137 L HN 0.354 nan 8.230 nan 0.000 0.435 138 Y N 0.936 121.329 120.300 0.153 0.000 2.163 138 Y HA -0.277 3.810 4.550 -0.773 0.000 0.288 138 Y C 2.668 178.418 175.900 -0.250 0.000 1.136 138 Y CA 1.624 59.669 58.100 -0.092 0.000 1.147 138 Y CB -0.248 38.340 38.460 0.213 0.000 0.987 138 Y HN 0.150 nan 8.280 nan 0.000 0.509 139 Q N -0.402 119.283 119.800 -0.192 0.000 2.124 139 Q HA -0.190 3.688 4.340 -0.771 0.000 0.202 139 Q C 2.214 177.950 176.000 -0.439 0.000 0.977 139 Q CA 1.642 57.257 55.803 -0.314 0.000 0.850 139 Q CB -0.367 28.325 28.738 -0.076 0.000 0.901 139 Q HN 0.506 nan 8.270 nan 0.000 0.429 140 L N 1.740 122.648 121.223 -0.525 0.000 2.017 140 L HA -0.231 3.647 4.340 -0.771 0.000 0.208 140 L C 2.152 178.656 176.870 -0.610 0.000 1.073 140 L CA 2.157 56.605 54.840 -0.652 0.000 0.745 140 L CB -0.345 41.241 42.059 -0.790 0.000 0.894 140 L HN 0.108 nan 8.230 nan 0.000 0.432 141 K N -1.671 118.415 120.400 -0.525 0.000 2.217 141 K HA -0.088 3.770 4.320 -0.771 0.000 0.202 141 K C 1.737 178.126 176.600 -0.353 0.000 1.051 141 K CA 1.093 57.151 56.287 -0.382 0.000 0.952 141 K CB -0.556 31.517 32.500 -0.711 0.000 0.736 141 K HN 0.298 nan 8.250 nan 0.000 0.453 142 Q N 0.427 119.905 119.800 -0.536 0.000 2.515 142 Q HA 0.063 3.940 4.340 -0.771 0.000 0.212 142 Q C 0.804 176.656 176.000 -0.246 0.000 0.970 142 Q CA 1.138 56.674 55.803 -0.444 0.000 0.941 142 Q CB 0.148 28.499 28.738 -0.645 0.000 0.998 142 Q HN 0.725 nan 8.270 nan 0.000 0.518 143 G N 1.103 109.780 108.800 -0.204 0.000 2.143 143 G HA2 -0.328 3.169 3.960 -0.771 0.000 0.248 143 G HA3 -0.328 3.169 3.960 -0.771 0.000 0.248 143 G C 0.603 175.431 174.900 -0.120 0.000 0.991 143 G CA 0.530 45.574 45.100 -0.094 0.000 0.689 143 G HN 0.453 nan 8.290 nan 0.000 0.522 144 Q N -0.476 119.213 119.800 -0.184 0.000 2.403 144 Q HA 0.151 4.028 4.340 -0.771 0.000 0.203 144 Q C 1.180 177.120 176.000 -0.100 0.000 0.932 144 Q CA 0.255 55.983 55.803 -0.126 0.000 0.945 144 Q CB 0.210 28.871 28.738 -0.128 0.000 1.045 144 Q HN 0.535 nan 8.270 nan 0.000 0.511 145 N N 1.493 120.111 118.700 -0.136 0.000 2.688 145 N HA -0.104 4.173 4.740 -0.771 0.000 0.258 145 N C -2.565 172.924 175.510 -0.036 0.000 1.016 145 N CA 0.163 53.161 53.050 -0.087 0.000 0.747 145 N CB -0.146 38.325 38.487 -0.027 0.000 0.895 145 N HN 0.231 nan 8.380 nan 0.000 0.543 146 P HA 0.114 nan 4.420 nan 0.000 0.272 146 P C 0.056 177.443 177.300 0.145 0.000 1.223 146 P CA -0.267 62.870 63.100 0.062 0.000 0.784 146 P CB 0.669 32.419 31.700 0.084 0.000 0.923 150 Q N 0.830 120.621 119.800 -0.016 0.000 2.046 150 Q HA -0.033 3.844 4.340 -0.771 0.000 0.200 150 Q C 0.852 176.869 176.000 0.028 0.000 0.975 150 Q CA 1.897 57.708 55.803 0.013 0.000 0.836 150 Q CB -0.153 28.602 28.738 0.029 0.000 0.896 150 Q HN 0.589 nan 8.270 nan 0.000 0.428 154 P HA 0.029 nan 4.420 nan 0.000 0.225 154 P C 0.418 177.350 177.300 -0.613 0.000 1.148 154 P CA 0.765 63.697 63.100 -0.281 0.000 0.779 154 P CB -0.172 31.339 31.700 -0.316 0.000 0.780 155 W N -0.705 120.246 121.300 -0.582 0.000 2.595 155 W HA 0.091 4.372 4.660 -0.631 0.000 0.257 155 W C 0.797 177.211 176.519 -0.175 0.000 1.267 155 W CA 0.548 57.575 57.345 -0.528 0.000 1.300 155 W CB -1.187 28.141 29.460 -0.220 0.000 1.120 155 W HN 0.023 nan 8.180 nan 0.000 0.618 156 N N 1.063 119.783 118.700 0.034 0.000 2.714 156 N HA -0.306 3.971 4.740 -0.771 0.000 0.252 156 N C 0.290 175.867 175.510 0.111 0.000 1.014 156 N CA 1.288 54.372 53.050 0.057 0.000 0.735 156 N CB -1.296 37.218 38.487 0.044 0.000 0.924 156 N HN 0.506 nan 8.380 nan 0.000 0.540 157 D N -1.251 119.227 120.400 0.129 0.000 2.911 157 D HA -0.234 3.943 4.640 -0.771 0.000 0.227 157 D C 0.471 176.876 176.300 0.175 0.000 1.164 157 D CA 1.591 55.663 54.000 0.120 0.000 0.782 157 D CB -1.990 38.850 40.800 0.067 0.000 1.094 157 D HN 0.870 nan 8.370 nan 0.000 0.425 158 E N -1.554 118.835 120.200 0.314 0.000 2.463 158 E HA 0.329 4.216 4.350 -0.771 0.000 0.193 158 E C 2.102 178.997 176.600 0.491 0.000 1.041 158 E CA -0.120 56.499 56.400 0.366 0.000 0.879 158 E CB 0.393 30.387 29.700 0.490 0.000 0.997 158 E HN 0.582 nan 8.360 nan 0.000 0.478 159 L N 1.147 122.634 121.223 0.441 0.000 2.081 159 L HA -0.155 3.722 4.340 -0.771 0.000 0.212 159 L C 2.068 179.083 176.870 0.242 0.000 1.080 159 L CA 1.931 56.973 54.840 0.337 0.000 0.754 159 L CB -0.437 41.588 42.059 -0.057 0.000 0.893 159 L HN 0.102 nan 8.230 nan 0.000 0.433 160 A N -0.483 122.417 122.820 0.134 0.000 2.216 160 A HA -0.023 3.835 4.320 -0.771 0.000 0.214 160 A C 1.988 179.589 177.584 0.028 0.000 1.160 160 A CA 1.264 53.343 52.037 0.070 0.000 0.725 160 A CB -0.999 18.026 19.000 0.041 0.000 0.784 160 A HN 0.689 nan 8.150 nan 0.000 0.472 161 I N -5.637 114.911 120.570 -0.037 0.000 3.956 161 I HA 0.289 3.996 4.170 -0.771 0.000 0.333 161 I C -0.490 175.431 176.117 -0.327 0.000 1.302 161 I CA -0.268 60.910 61.300 -0.203 0.000 1.122 161 I CB 0.157 37.957 38.000 -0.332 0.000 1.013 161 I HN 0.123 nan 8.210 nan 0.000 0.405 162 Y N 3.190 123.630 120.300 0.233 0.000 2.915 162 Y HA 0.474 4.523 4.550 -0.836 0.000 0.350 162 Y C -1.815 174.205 175.900 0.201 0.000 1.061 162 Y CA -2.832 55.422 58.100 0.258 0.000 1.179 162 Y CB 0.242 38.935 38.460 0.389 0.000 1.180 162 Y HN 0.014 nan 8.280 nan 0.000 0.605 163 P HA -0.172 nan 4.420 nan 0.000 0.220 163 P C 1.058 178.417 177.300 0.097 0.000 1.148 163 P CA 1.391 64.568 63.100 0.128 0.000 0.803 163 P CB 0.567 32.312 31.700 0.074 0.000 0.782 164 K N -1.015 119.435 120.400 0.085 0.000 2.097 164 K HA -0.136 3.722 4.320 -0.771 0.000 0.205 164 K C 2.135 178.646 176.600 -0.148 0.000 1.050 164 K CA 1.329 57.578 56.287 -0.064 0.000 0.938 164 K CB -0.719 31.692 32.500 -0.148 0.000 0.718 164 K HN 0.263 nan 8.250 nan 0.000 0.442 165 W N 1.946 123.225 121.300 -0.034 0.000 2.381 165 W HA -0.164 4.072 4.660 -0.706 0.000 0.301 165 W C 2.681 179.179 176.519 -0.036 0.000 1.205 165 W CA 1.065 58.393 57.345 -0.029 0.000 1.285 165 W CB -0.451 29.033 29.460 0.040 0.000 1.133 165 W HN 0.190 nan 8.180 nan 0.000 0.521 166 Q N 0.846 120.755 119.800 0.181 0.000 2.084 166 Q HA -0.138 3.739 4.340 -0.771 0.000 0.202 166 Q C 2.146 178.169 176.000 0.039 0.000 0.978 166 Q CA 2.445 58.297 55.803 0.082 0.000 0.844 166 Q CB -0.773 28.010 28.738 0.075 0.000 0.898 166 Q HN 0.155 nan 8.270 nan 0.000 0.426 167 A N 0.168 122.997 122.820 0.015 0.000 1.902 167 A HA -0.128 3.729 4.320 -0.771 0.000 0.217 167 A C 2.028 179.590 177.584 -0.037 0.000 1.181 167 A CA 1.433 53.461 52.037 -0.014 0.000 0.623 167 A CB -0.880 18.101 19.000 -0.032 0.000 0.818 167 A HN 0.487 nan 8.150 nan 0.000 0.443 168 L N -0.694 120.478 121.223 -0.085 0.000 1.989 168 L HA -0.145 3.732 4.340 -0.771 0.000 0.211 168 L C 2.189 179.036 176.870 -0.039 0.000 1.071 168 L CA 1.835 56.602 54.840 -0.122 0.000 0.749 168 L CB -0.577 41.321 42.059 -0.269 0.000 0.890 168 L HN 0.267 nan 8.230 nan 0.000 0.431 169 L N -0.666 120.570 121.223 0.021 0.000 2.046 169 L HA -0.192 3.685 4.340 -0.771 0.000 0.208 169 L C 2.479 179.401 176.870 0.087 0.000 1.077 169 L CA 2.221 57.111 54.840 0.083 0.000 0.747 169 L CB -1.490 40.629 42.059 0.100 0.000 0.896 169 L HN 0.307 nan 8.230 nan 0.000 0.432 170 T N -1.388 113.200 114.554 0.058 0.000 2.737 170 T HA -0.219 3.668 4.350 -0.771 0.000 0.265 170 T C 1.828 176.563 174.700 0.059 0.000 1.038 170 T CA 1.471 63.607 62.100 0.060 0.000 1.144 170 T CB -0.078 68.813 68.868 0.038 0.000 0.866 170 T HN 0.407 nan 8.240 nan 0.000 0.434 171 E N 0.360 120.581 120.200 0.036 0.000 2.077 171 E HA -0.112 3.775 4.350 -0.771 0.000 0.193 171 E C 2.142 178.787 176.600 0.076 0.000 0.989 171 E CA 0.951 57.372 56.400 0.035 0.000 0.800 171 E CB -0.037 29.664 29.700 0.001 0.000 0.746 171 E HN 0.237 nan 8.360 nan 0.000 0.452 172 V N 0.409 120.371 119.914 0.080 0.000 2.453 172 V HA -0.180 3.478 4.120 -0.771 0.000 0.247 172 V C 2.330 178.560 176.094 0.226 0.000 1.048 172 V CA 1.645 64.037 62.300 0.154 0.000 1.049 172 V CB -0.222 31.628 31.823 0.045 0.000 0.672 172 V HN 0.247 nan 8.190 nan 0.000 0.457 173 S N 0.686 116.483 115.700 0.160 0.000 2.359 173 S HA -0.214 3.793 4.470 -0.771 0.000 0.224 173 S C 2.250 176.969 174.600 0.200 0.000 1.035 173 S CA 1.588 59.895 58.200 0.179 0.000 1.018 173 S CB -0.550 62.747 63.200 0.161 0.000 0.876 173 S HN 0.650 nan 8.310 nan 0.000 0.448 174 A N 1.530 124.432 122.820 0.137 0.000 1.933 174 A HA -0.142 3.715 4.320 -0.771 0.000 0.218 174 A C 2.022 179.650 177.584 0.074 0.000 1.175 174 A CA 1.865 53.954 52.037 0.087 0.000 0.628 174 A CB -0.535 18.496 19.000 0.053 0.000 0.814 174 A HN 0.487 nan 8.150 nan 0.000 0.444 175 K N -1.776 118.691 120.400 0.112 0.000 2.097 175 K HA -0.146 3.712 4.320 -0.771 0.000 0.206 175 K C 0.555 177.113 176.600 -0.070 0.000 1.049 175 K CA 1.506 57.815 56.287 0.036 0.000 0.933 175 K CB -0.228 32.336 32.500 0.106 0.000 0.717 175 K HN 0.579 nan 8.250 nan 0.000 0.442 176 Y N -0.562 119.773 120.300 0.058 0.000 2.708 176 Y HA 0.228 4.317 4.550 -0.770 0.000 0.287 176 Y C 0.927 176.847 175.900 0.034 0.000 1.145 176 Y CA 0.174 58.313 58.100 0.065 0.000 1.249 176 Y CB 1.268 39.790 38.460 0.104 0.000 1.152 176 Y HN 0.337 nan 8.280 nan 0.000 0.532 177 G N -0.540 108.254 108.800 -0.010 0.000 2.176 177 G HA2 -0.209 3.289 3.960 -0.771 0.000 0.232 177 G HA3 -0.209 3.289 3.960 -0.771 0.000 0.232 177 G C -0.014 174.570 174.900 -0.528 0.000 0.986 177 G CA -0.185 44.746 45.100 -0.283 0.000 0.643 177 G HN 0.444 nan 8.290 nan 0.000 0.522 178 H N 0.000 119.090 119.070 0.034 0.000 2.539 178 H HA 0.000 4.094 4.556 -0.771 0.000 0.296 178 H CA 0.000 56.064 56.048 0.026 0.000 1.023 178 H CB 0.000 29.769 29.762 0.012 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496