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 2aqt_1_C DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ EGQLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.577 177.584 -0.011 0.000 1.274 32 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 32 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 33 S N 0.251 115.941 115.700 -0.017 0.000 2.596 33 S HA 0.848 5.316 4.470 -0.002 0.000 0.270 33 S C -1.189 173.392 174.600 -0.030 0.000 1.155 33 S CA -0.693 57.490 58.200 -0.029 0.000 0.827 33 S CB 1.178 64.363 63.200 -0.025 0.000 1.130 33 S HN 1.065 nan 8.310 nan 0.000 0.467 34 I N 1.264 121.808 120.570 -0.045 0.000 2.410 34 I HA 0.412 4.580 4.170 -0.002 0.000 0.286 34 I C -0.325 175.777 176.117 -0.025 0.000 1.009 34 I CA -0.294 60.984 61.300 -0.036 0.000 1.111 34 I CB 1.789 39.762 38.000 -0.045 0.000 1.262 34 I HN 0.834 nan 8.210 nan 0.000 0.443 35 E N 6.678 126.872 120.200 -0.010 0.000 2.115 35 E HA 0.413 4.761 4.350 -0.002 0.000 0.282 35 E C -1.438 175.168 176.600 0.011 0.000 0.987 35 E CA -0.557 55.845 56.400 0.003 0.000 0.797 35 E CB 1.333 31.035 29.700 0.003 0.000 1.086 35 E HN 0.353 nan 8.360 nan 0.000 0.397 36 V N 5.235 125.167 119.914 0.029 0.000 2.370 36 V HA 0.226 4.344 4.120 -0.002 0.000 0.279 36 V C -0.234 175.882 176.094 0.036 0.000 1.029 36 V CA -0.872 61.449 62.300 0.036 0.000 0.870 36 V CB 1.195 33.057 31.823 0.066 0.000 0.984 36 V HN 0.624 nan 8.190 nan 0.000 0.451 37 K N 3.832 124.243 120.400 0.019 0.000 2.339 37 K HA 0.449 4.767 4.320 -0.002 0.000 0.286 37 K C -0.576 176.033 176.600 0.014 0.000 1.050 37 K CA 0.037 56.331 56.287 0.013 0.000 0.956 37 K CB 1.160 33.662 32.500 0.002 0.000 0.990 37 K HN 0.467 nan 8.250 nan 0.000 0.475 38 V N 4.171 124.093 119.914 0.014 0.000 2.483 38 V HA 0.341 4.459 4.120 -0.002 0.000 0.295 38 V C -0.221 175.866 176.094 -0.011 0.000 1.035 38 V CA -0.807 61.499 62.300 0.009 0.000 0.896 38 V CB 1.529 33.366 31.823 0.023 0.000 0.986 38 V HN 0.636 nan 8.190 nan 0.000 0.447 39 Q N 2.448 122.235 119.800 -0.021 0.000 2.365 39 Q HA 0.441 4.780 4.340 -0.002 0.000 0.269 39 Q C -0.778 175.197 176.000 -0.041 0.000 1.061 39 Q CA -0.673 55.112 55.803 -0.029 0.000 0.816 39 Q CB 2.924 31.647 28.738 -0.026 0.000 1.325 39 Q HN 0.753 nan 8.270 nan 0.000 0.446 40 Q N 2.533 122.308 119.800 -0.043 0.000 2.313 40 Q HA 0.231 4.569 4.340 -0.002 0.000 0.266 40 Q C -1.144 174.831 176.000 -0.043 0.000 0.989 40 Q CA -0.127 55.647 55.803 -0.049 0.000 0.890 40 Q CB 0.539 29.250 28.738 -0.046 0.000 1.200 40 Q HN 0.529 nan 8.270 nan 0.000 0.396 41 L N 3.864 125.058 121.223 -0.048 0.000 2.305 41 L HA 0.333 4.672 4.340 -0.002 0.000 0.281 41 L C -0.222 176.629 176.870 -0.032 0.000 1.085 41 L CA -0.216 54.599 54.840 -0.042 0.000 0.813 41 L CB 0.863 42.890 42.059 -0.053 0.000 1.157 41 L HN 0.679 nan 8.230 nan 0.000 0.436 42 D N 4.424 124.808 120.400 -0.026 0.000 2.411 42 D HA 0.237 4.876 4.640 -0.002 0.000 0.239 42 D C -2.086 174.204 176.300 -0.017 0.000 1.307 42 D CA -1.437 52.551 54.000 -0.019 0.000 0.930 42 D CB 1.894 42.683 40.800 -0.018 0.000 1.395 42 D HN 0.105 nan 8.370 nan 0.000 0.536 43 P HA -0.100 nan 4.420 nan 0.000 0.221 43 P C 1.459 178.753 177.300 -0.010 0.000 1.145 43 P CA 0.516 63.609 63.100 -0.012 0.000 0.795 43 P CB 0.696 32.389 31.700 -0.011 0.000 0.775 44 V N -0.049 119.859 119.914 -0.009 0.000 2.283 44 V HA -0.096 4.022 4.120 -0.002 0.000 0.239 44 V C 1.757 177.846 176.094 -0.008 0.000 1.035 44 V CA 1.782 64.077 62.300 -0.008 0.000 1.018 44 V CB -0.823 30.996 31.823 -0.007 0.000 0.658 44 V HN 0.116 nan 8.190 nan 0.000 0.459 45 N N 0.075 118.770 118.700 -0.009 0.000 2.280 45 N HA 0.265 5.004 4.740 -0.002 0.000 0.192 45 N C 0.733 176.236 175.510 -0.011 0.000 1.109 45 N CA 1.037 54.081 53.050 -0.009 0.000 0.855 45 N CB 1.156 39.637 38.487 -0.009 0.000 0.974 45 N HN 0.569 nan 8.380 nan 0.000 0.482 46 G N 1.341 110.134 108.800 -0.012 0.000 2.784 46 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 46 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 46 G C -0.886 174.005 174.900 -0.016 0.000 1.156 46 G CA -0.959 44.133 45.100 -0.013 0.000 0.757 46 G HN 0.081 nan 8.290 nan 0.000 0.642 47 N N 0.858 119.547 118.700 -0.018 0.000 2.453 47 N HA 0.384 5.122 4.740 -0.002 0.000 0.253 47 N C 0.199 175.697 175.510 -0.020 0.000 1.252 47 N CA 0.335 53.372 53.050 -0.022 0.000 0.917 47 N CB 0.731 39.204 38.487 -0.024 0.000 1.117 47 N HN 0.618 nan 8.380 nan 0.000 0.442 48 K N 0.829 121.216 120.400 -0.023 0.000 2.427 48 K HA 0.234 4.552 4.320 -0.002 0.000 0.252 48 K C -1.350 175.236 176.600 -0.023 0.000 0.931 48 K CA -0.805 55.469 56.287 -0.021 0.000 0.793 48 K CB 1.759 34.246 32.500 -0.022 0.000 1.211 48 K HN 0.392 nan 8.250 nan 0.000 0.426 49 D N 2.087 122.475 120.400 -0.020 0.000 2.458 49 D HA -0.016 4.622 4.640 -0.002 0.000 0.243 49 D C 1.036 177.322 176.300 -0.023 0.000 1.146 49 D CA 0.172 54.160 54.000 -0.019 0.000 0.877 49 D CB 1.078 41.869 40.800 -0.014 0.000 1.176 49 D HN 0.322 nan 8.370 nan 0.000 0.461 50 V N -0.142 119.756 119.914 -0.027 0.000 3.477 50 V HA 0.596 4.714 4.120 -0.002 0.000 0.297 50 V C 0.899 176.975 176.094 -0.030 0.000 1.433 50 V CA 0.540 62.818 62.300 -0.035 0.000 1.052 50 V CB -0.022 31.769 31.823 -0.053 0.000 0.895 50 V HN 0.736 nan 8.190 nan 0.000 0.438 51 G N 0.847 109.635 108.800 -0.019 0.000 2.250 51 G HA2 0.348 4.306 3.960 -0.002 0.000 0.252 51 G HA3 0.348 4.306 3.960 -0.002 0.000 0.252 51 G C -0.328 174.573 174.900 0.003 0.000 1.325 51 G CA 0.329 45.423 45.100 -0.010 0.000 1.091 51 G HN 1.229 nan 8.290 nan 0.000 0.476 52 T N -3.119 111.443 114.554 0.013 0.000 2.883 52 T HA 0.764 5.112 4.350 -0.002 0.000 0.296 52 T C -1.255 173.481 174.700 0.059 0.000 1.117 52 T CA -0.478 61.642 62.100 0.032 0.000 1.006 52 T CB 2.161 71.045 68.868 0.026 0.000 1.191 52 T HN 1.506 nan 8.240 nan 0.000 0.508 53 V N 1.666 121.637 119.914 0.095 0.000 2.482 53 V HA 0.507 4.626 4.120 -0.002 0.000 0.295 53 V C -0.247 175.919 176.094 0.119 0.000 1.026 53 V CA -0.612 61.785 62.300 0.162 0.000 0.856 53 V CB 1.844 33.849 31.823 0.303 0.000 1.001 53 V HN 1.168 nan 8.190 nan 0.000 0.424 54 T N 6.672 121.277 114.554 0.084 0.000 2.767 54 T HA 0.640 4.988 4.350 -0.002 0.000 0.284 54 T C -0.139 174.535 174.700 -0.044 0.000 0.973 54 T CA -0.084 62.028 62.100 0.021 0.000 0.996 54 T CB 0.797 69.674 68.868 0.014 0.000 0.927 54 T HN 0.386 nan 8.240 nan 0.000 0.456 55 I N 3.860 124.353 120.570 -0.129 0.000 2.354 55 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 55 I C 0.702 176.704 176.117 -0.192 0.000 0.989 55 I CA -0.652 60.461 61.300 -0.312 0.000 1.188 55 I CB 1.532 39.270 38.000 -0.437 0.000 1.342 55 I HN 0.670 nan 8.210 nan 0.000 0.457 56 T N 1.177 115.622 114.554 -0.182 0.000 2.887 56 T HA 0.546 4.895 4.350 -0.002 0.000 0.292 56 T C -0.685 173.969 174.700 -0.077 0.000 1.087 56 T CA -1.062 60.984 62.100 -0.090 0.000 1.009 56 T CB 1.939 70.783 68.868 -0.041 0.000 1.203 56 T HN 0.485 nan 8.240 nan 0.000 0.518 57 E N 0.844 121.026 120.200 -0.031 0.000 2.191 57 E HA 0.591 4.939 4.350 -0.002 0.000 0.278 57 E C -0.285 176.317 176.600 0.003 0.000 0.972 57 E CA -0.875 55.517 56.400 -0.013 0.000 0.804 57 E CB 1.708 31.413 29.700 0.009 0.000 1.110 57 E HN 0.797 nan 8.360 nan 0.000 0.394 58 S N 1.802 117.509 115.700 0.012 0.000 2.715 58 S HA 0.303 4.772 4.470 -0.002 0.000 0.307 58 S C 0.436 175.010 174.600 -0.043 0.000 1.119 58 S CA -0.899 57.319 58.200 0.030 0.000 0.937 58 S CB 1.108 64.374 63.200 0.110 0.000 1.150 58 S HN 0.414 nan 8.310 nan 0.000 0.521 59 N N -0.172 118.454 118.700 -0.123 0.000 2.571 59 N HA 0.057 4.796 4.740 -0.002 0.000 0.189 59 N C -0.399 174.671 175.510 -0.733 0.000 1.154 59 N CA 0.791 53.596 53.050 -0.410 0.000 0.907 59 N CB -0.422 37.751 38.487 -0.524 0.000 0.977 59 N HN 0.666 nan 8.380 nan 0.000 0.449 60 Y N -0.950 119.358 120.300 0.013 0.000 2.675 60 Y HA 0.439 4.988 4.550 -0.002 0.000 0.248 60 Y C 1.309 177.230 175.900 0.034 0.000 1.161 60 Y CA -0.214 57.899 58.100 0.022 0.000 1.203 60 Y CB 0.815 39.293 38.460 0.029 0.000 1.262 60 Y HN -0.043 nan 8.280 nan 0.000 0.544 61 G N -0.075 108.776 108.800 0.085 0.000 2.354 61 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.582 61 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.582 61 G C -1.455 173.496 174.900 0.086 0.000 1.316 61 G CA -1.308 43.844 45.100 0.086 0.000 0.995 61 G HN 0.006 nan 8.290 nan 0.000 0.573 62 L N 0.071 121.354 121.223 0.101 0.000 2.416 62 L HA 0.478 4.816 4.340 -0.002 0.000 0.272 62 L C 0.522 177.444 176.870 0.086 0.000 1.161 62 L CA -0.699 54.159 54.840 0.030 0.000 0.845 62 L CB 1.058 43.107 42.059 -0.017 0.000 1.119 62 L HN 0.374 nan 8.230 nan 0.000 0.464 63 V N 3.606 123.498 119.914 -0.036 0.000 2.435 63 V HA 0.348 4.466 4.120 -0.002 0.000 0.290 63 V C -0.418 175.621 176.094 -0.092 0.000 1.030 63 V CA -0.380 61.964 62.300 0.073 0.000 0.881 63 V CB 1.488 33.355 31.823 0.074 0.000 0.983 63 V HN 0.343 nan 8.190 nan 0.000 0.445 64 F N 2.047 122.087 119.950 0.150 0.000 2.375 64 F HA 0.474 4.999 4.527 -0.002 0.000 0.361 64 F C 0.688 176.592 175.800 0.174 0.000 1.117 64 F CA -0.443 57.669 58.000 0.187 0.000 1.037 64 F CB 1.666 40.845 39.000 0.299 0.000 1.192 64 F HN 0.326 nan 8.300 nan 0.000 0.452 65 T N 5.877 120.560 114.554 0.216 0.000 2.770 65 T HA 0.341 4.690 4.350 -0.002 0.000 0.297 65 T C -2.581 172.196 174.700 0.128 0.000 0.997 65 T CA -1.423 60.766 62.100 0.147 0.000 0.949 65 T CB 1.136 70.053 68.868 0.083 0.000 0.941 65 T HN 0.214 nan 8.240 nan 0.000 0.457 66 P HA 0.458 nan 4.420 nan 0.000 0.282 66 P C -0.908 176.403 177.300 0.019 0.000 1.259 66 P CA -0.434 62.693 63.100 0.044 0.000 0.826 66 P CB 1.183 32.856 31.700 -0.044 0.000 1.064 67 D N 1.751 122.156 120.400 0.008 0.000 2.714 67 D HA 0.351 4.989 4.640 -0.002 0.000 0.264 67 D C -1.048 175.244 176.300 -0.014 0.000 1.231 67 D CA -0.112 53.888 54.000 -0.000 0.000 0.802 67 D CB -0.487 40.319 40.800 0.009 0.000 1.319 67 D HN 0.178 nan 8.370 nan 0.000 0.528 68 L N 1.324 122.527 121.223 -0.034 0.000 2.319 68 L HA 0.673 5.011 4.340 -0.002 0.000 0.267 68 L C 0.108 176.946 176.870 -0.053 0.000 1.011 68 L CA -0.846 53.964 54.840 -0.051 0.000 0.818 68 L CB 2.022 44.029 42.059 -0.086 0.000 1.316 68 L HN 0.217 nan 8.230 nan 0.000 0.432 69 Q N -0.308 119.459 119.800 -0.056 0.000 2.565 69 Q HA 0.618 4.957 4.340 -0.002 0.000 0.294 69 Q C 0.139 176.104 176.000 -0.059 0.000 1.005 69 Q CA -0.429 55.343 55.803 -0.050 0.000 0.771 69 Q CB 1.999 30.718 28.738 -0.032 0.000 1.486 69 Q HN 0.756 nan 8.270 nan 0.000 0.422 70 G N 0.156 108.924 108.800 -0.053 0.000 2.143 70 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.248 70 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.248 70 G C -0.319 174.540 174.900 -0.067 0.000 0.991 70 G CA 0.521 45.589 45.100 -0.053 0.000 0.689 70 G HN 0.408 nan 8.290 nan 0.000 0.522 71 L N 0.906 122.076 121.223 -0.089 0.000 2.352 71 L HA 0.673 5.012 4.340 -0.002 0.000 0.269 71 L C 1.226 178.067 176.870 -0.050 0.000 1.034 71 L CA -0.523 54.246 54.840 -0.119 0.000 0.806 71 L CB 1.679 43.584 42.059 -0.257 0.000 1.244 71 L HN 0.337 nan 8.230 nan 0.000 0.447 72 S N -0.324 115.392 115.700 0.026 0.000 2.549 72 S HA 0.140 4.608 4.470 -0.002 0.000 0.279 72 S C -0.151 174.550 174.600 0.168 0.000 1.321 72 S CA -0.878 57.373 58.200 0.084 0.000 1.054 72 S CB 0.567 63.833 63.200 0.110 0.000 0.899 72 S HN 0.656 nan 8.310 nan 0.000 0.497 73 E N 1.930 122.158 120.200 0.047 0.000 2.415 73 E HA 0.490 4.839 4.350 -0.002 0.000 0.262 73 E C 0.599 177.236 176.600 0.061 0.000 1.038 73 E CA -0.449 55.981 56.400 0.049 0.000 0.921 73 E CB -0.029 29.660 29.700 -0.019 0.000 0.950 73 E HN 1.223 nan 8.360 nan 0.000 0.438 74 G N 1.184 110.022 108.800 0.063 0.000 2.343 74 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.465 74 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.465 74 G C -1.059 173.845 174.900 0.007 0.000 1.282 74 G CA -0.718 44.380 45.100 -0.004 0.000 0.996 74 G HN 0.526 nan 8.290 nan 0.000 0.521 75 L N 1.306 122.493 121.223 -0.061 0.000 2.326 75 L HA 0.524 4.863 4.340 -0.002 0.000 0.278 75 L C 0.367 177.147 176.870 -0.150 0.000 1.092 75 L CA -0.690 54.135 54.840 -0.026 0.000 0.810 75 L CB 1.045 43.101 42.059 -0.006 0.000 1.153 75 L HN 0.539 nan 8.230 nan 0.000 0.439 76 H N 1.538 120.589 119.070 -0.031 0.000 2.538 76 H HA 0.249 4.804 4.556 -0.002 0.000 0.353 76 H C 0.004 175.325 175.328 -0.012 0.000 1.109 76 H CA -0.701 55.334 56.048 -0.021 0.000 1.192 76 H CB 2.084 31.819 29.762 -0.046 0.000 1.555 76 H HN 0.753 nan 8.280 nan 0.000 0.518 77 G N 1.714 110.582 108.800 0.113 0.000 2.353 77 G HA2 0.142 4.101 3.960 -0.002 0.000 0.239 77 G HA3 0.142 4.101 3.960 -0.002 0.000 0.239 77 G C -0.985 173.894 174.900 -0.035 0.000 1.295 77 G CA 0.176 45.273 45.100 -0.005 0.000 0.884 77 G HN 0.344 nan 8.290 nan 0.000 0.537 78 F N 3.062 122.695 119.950 -0.529 0.000 2.659 78 F HA 0.490 5.015 4.527 -0.003 0.000 0.342 78 F C -0.439 175.066 175.800 -0.492 0.000 1.168 78 F CA -1.232 56.531 58.000 -0.395 0.000 1.003 78 F CB 1.063 39.966 39.000 -0.163 0.000 1.267 78 F HN 0.654 nan 8.300 nan 0.000 0.463 79 H N 4.713 123.741 119.070 -0.069 0.000 2.980 79 H HA 0.616 5.171 4.556 -0.002 0.000 0.367 79 H C -0.984 174.248 175.328 -0.159 0.000 1.206 79 H CA -1.228 54.697 56.048 -0.206 0.000 1.126 79 H CB 1.962 31.521 29.762 -0.339 0.000 1.838 79 H HN 0.200 nan 8.280 nan 0.000 0.552 80 I N 2.390 122.951 120.570 -0.016 0.000 2.342 80 I HA 0.141 4.310 4.170 -0.002 0.000 0.291 80 I C 0.340 176.528 176.117 0.120 0.000 1.010 80 I CA 0.026 61.340 61.300 0.024 0.000 1.308 80 I CB 0.261 38.275 38.000 0.022 0.000 1.400 80 I HN 0.597 nan 8.210 nan 0.000 0.488 81 H N 4.713 123.784 119.070 0.001 0.000 2.525 81 H HA 0.165 4.720 4.556 -0.002 0.000 0.340 81 H C 0.784 176.149 175.328 0.061 0.000 1.168 81 H CA -0.475 55.611 56.048 0.065 0.000 1.247 81 H CB 2.053 31.856 29.762 0.068 0.000 1.568 81 H HN 0.578 nan 8.280 nan 0.000 0.536 82 E N 1.660 121.986 120.200 0.210 0.000 2.070 82 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 82 E C -0.226 176.517 176.600 0.238 0.000 1.004 82 E CA 0.995 57.543 56.400 0.246 0.000 0.805 82 E CB 0.033 29.870 29.700 0.228 0.000 0.744 82 E HN 0.400 nan 8.360 nan 0.000 0.451 83 N N 1.861 120.655 118.700 0.157 0.000 2.487 83 N HA 0.170 4.909 4.740 -0.002 0.000 0.292 83 N C -2.354 173.172 175.510 0.026 0.000 1.108 83 N CA -2.081 51.017 53.050 0.080 0.000 0.956 83 N CB 1.126 39.651 38.487 0.062 0.000 1.176 83 N HN 0.065 nan 8.380 nan 0.000 0.484 84 P HA 0.091 nan 4.420 nan 0.000 0.225 84 P C -0.755 176.523 177.300 -0.037 0.000 1.813 84 P CA 0.103 63.162 63.100 -0.068 0.000 1.013 84 P CB 0.008 31.633 31.700 -0.124 0.000 1.961 85 S N 0.596 116.285 115.700 -0.017 0.000 2.537 85 S HA 0.384 4.853 4.470 -0.002 0.000 0.271 85 S C -0.137 174.450 174.600 -0.022 0.000 1.148 85 S CA -0.407 57.783 58.200 -0.017 0.000 0.868 85 S CB 0.819 64.015 63.200 -0.007 0.000 1.115 85 S HN 0.235 nan 8.310 nan 0.000 0.461 86 c N 2.774 121.356 118.600 -0.030 0.000 3.255 86 c HA 0.430 4.999 4.570 -0.002 0.000 0.282 86 c C 0.215 174.283 174.090 -0.037 0.000 1.441 86 c CA -0.481 55.822 56.329 -0.044 0.000 1.785 86 c CB -0.990 41.492 42.510 -0.046 0.000 2.583 86 c HN 0.737 nan 8.230 nan 0.000 0.615 87 E N 3.352 123.538 120.200 -0.024 0.000 2.390 87 E HA 0.212 4.561 4.350 -0.002 0.000 0.261 87 E C -2.153 174.438 176.600 -0.016 0.000 1.076 87 E CA -1.391 54.998 56.400 -0.018 0.000 0.905 87 E CB 0.343 30.037 29.700 -0.011 0.000 0.984 87 E HN 0.305 nan 8.360 nan 0.000 0.427 88 P HA 0.309 nan 4.420 nan 0.000 0.279 88 P C -0.749 176.549 177.300 -0.003 0.000 1.276 88 P CA -0.470 62.623 63.100 -0.010 0.000 0.801 88 P CB 1.383 33.077 31.700 -0.011 0.000 1.127 89 K N -0.249 120.152 120.400 0.002 0.000 2.551 89 K HA 0.260 4.579 4.320 -0.002 0.000 0.269 89 K C -0.629 175.975 176.600 0.007 0.000 0.949 89 K CA -0.770 55.521 56.287 0.006 0.000 0.849 89 K CB 1.641 34.148 32.500 0.011 0.000 1.411 89 K HN 0.345 nan 8.250 nan 0.000 0.432 90 E N 2.369 122.572 120.200 0.006 0.000 2.366 90 E HA -0.035 4.313 4.350 -0.002 0.000 0.266 90 E C -0.789 175.816 176.600 0.008 0.000 1.015 90 E CA 0.550 56.953 56.400 0.006 0.000 0.906 90 E CB 1.065 30.768 29.700 0.005 0.000 0.979 90 E HN 0.389 nan 8.360 nan 0.000 0.443 91 Q N 2.676 122.480 119.800 0.008 0.000 2.374 91 Q HA 0.122 4.461 4.340 -0.002 0.000 0.250 91 Q C -1.181 174.823 176.000 0.008 0.000 0.918 91 Q CA -0.244 55.565 55.803 0.010 0.000 0.778 91 Q CB 0.664 29.410 28.738 0.013 0.000 1.328 91 Q HN 0.488 nan 8.270 nan 0.000 0.445 92 E N 2.705 122.909 120.200 0.007 0.000 2.271 92 E HA -0.258 4.090 4.350 -0.002 0.000 0.223 92 E C 0.248 176.850 176.600 0.004 0.000 1.223 92 E CA 0.627 57.030 56.400 0.005 0.000 0.704 92 E CB -1.512 28.191 29.700 0.005 0.000 1.194 92 E HN 1.178 nan 8.360 nan 0.000 0.375 93 G N 0.457 109.260 108.800 0.004 0.000 2.198 93 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 93 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 93 G C -0.017 174.884 174.900 0.003 0.000 1.025 93 G CA 0.958 46.059 45.100 0.003 0.000 0.769 93 G HN 0.372 nan 8.290 nan 0.000 0.507 94 Q N -1.634 118.168 119.800 0.003 0.000 2.353 94 Q HA 0.446 4.784 4.340 -0.002 0.000 0.275 94 Q C -0.961 175.041 176.000 0.003 0.000 1.029 94 Q CA -1.137 54.667 55.803 0.003 0.000 0.848 94 Q CB 1.968 30.707 28.738 0.003 0.000 1.390 94 Q HN 0.230 nan 8.270 nan 0.000 0.401 95 L N 2.459 123.683 121.223 0.001 0.000 2.515 95 L HA 0.178 4.516 4.340 -0.002 0.000 0.281 95 L C -0.634 176.236 176.870 -0.000 0.000 1.131 95 L CA 1.024 55.864 54.840 -0.000 0.000 0.905 95 L CB 0.351 42.409 42.059 -0.002 0.000 1.246 95 L HN 0.507 nan 8.230 nan 0.000 0.463 96 T N 5.131 119.686 114.554 0.002 0.000 2.771 96 T HA 0.558 4.906 4.350 -0.002 0.000 0.291 96 T C 0.409 175.106 174.700 -0.004 0.000 0.954 96 T CA -0.242 61.859 62.100 0.002 0.000 1.045 96 T CB 0.973 69.847 68.868 0.010 0.000 0.917 96 T HN 0.823 nan 8.240 nan 0.000 0.484 97 A N 2.538 125.352 122.820 -0.010 0.000 2.567 97 A HA 0.473 4.791 4.320 -0.002 0.000 0.240 97 A C 1.679 179.241 177.584 -0.037 0.000 1.053 97 A CA 0.312 52.334 52.037 -0.025 0.000 0.755 97 A CB -0.882 18.099 19.000 -0.030 0.000 0.978 97 A HN 1.636 nan 8.150 nan 0.000 0.507 98 G N 1.405 110.176 108.800 -0.049 0.000 2.205 98 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.269 98 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.269 98 G C 0.797 175.671 174.900 -0.043 0.000 0.977 98 G CA 0.711 45.768 45.100 -0.071 0.000 0.652 98 G HN 0.822 nan 8.290 nan 0.000 0.539 99 L N 0.283 121.501 121.223 -0.008 0.000 2.265 99 L HA 0.006 4.345 4.340 -0.002 0.000 0.215 99 L C 3.019 179.907 176.870 0.031 0.000 1.117 99 L CA 1.377 56.231 54.840 0.023 0.000 0.782 99 L CB -0.675 41.399 42.059 0.025 0.000 0.914 99 L HN 0.379 nan 8.230 nan 0.000 0.441 100 G N -0.246 108.562 108.800 0.013 0.000 2.479 100 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 100 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 100 G C 1.684 176.604 174.900 0.033 0.000 1.115 100 G CA 0.728 45.839 45.100 0.018 0.000 0.757 100 G HN 0.483 nan 8.290 nan 0.000 0.560 101 A N -0.185 122.654 122.820 0.032 0.000 2.121 101 A HA 0.463 4.782 4.320 -0.002 0.000 0.218 101 A C 1.787 179.468 177.584 0.161 0.000 1.154 101 A CA 1.496 53.574 52.037 0.068 0.000 0.679 101 A CB -0.641 18.355 19.000 -0.006 0.000 0.795 101 A HN 1.778 nan 8.150 nan 0.000 0.458 102 G N -2.198 106.695 108.800 0.154 0.000 2.693 102 G HA2 0.219 4.177 3.960 -0.002 0.000 0.226 102 G HA3 0.219 4.177 3.960 -0.002 0.000 0.226 102 G C 0.522 175.578 174.900 0.260 0.000 1.354 102 G CA -0.269 44.928 45.100 0.162 0.000 0.873 102 G HN 1.387 nan 8.290 nan 0.000 0.562 103 G N -1.953 106.925 108.800 0.130 0.000 2.535 103 G HA2 0.551 4.510 3.960 -0.002 0.000 0.282 103 G HA3 0.551 4.510 3.960 -0.002 0.000 0.282 103 G C 0.157 174.954 174.900 -0.172 0.000 1.350 103 G CA -0.057 45.058 45.100 0.025 0.000 1.039 103 G HN 0.897 nan 8.290 nan 0.000 0.509 104 H N -1.026 117.682 119.070 -0.604 0.000 2.964 104 H HA -0.023 4.532 4.556 -0.002 0.000 0.328 104 H C -0.339 174.772 175.328 -0.361 0.000 1.030 104 H CA -0.617 55.016 56.048 -0.693 0.000 1.445 104 H CB 0.808 30.072 29.762 -0.831 0.000 1.449 104 H HN 0.448 nan 8.280 nan 0.000 0.581 105 W N 4.851 125.992 121.300 -0.266 0.000 2.505 105 W HA -0.047 4.613 4.660 -0.001 0.000 0.332 105 W C -0.209 176.220 176.519 -0.150 0.000 1.434 105 W CA -0.230 56.998 57.345 -0.195 0.000 1.320 105 W CB -0.126 29.188 29.460 -0.243 0.000 1.363 105 W HN 0.576 nan 8.180 nan 0.000 0.565 106 D N 7.913 128.158 120.400 -0.259 0.000 2.849 106 D HA 0.215 4.854 4.640 -0.002 0.000 0.314 106 D C -1.332 174.787 176.300 -0.303 0.000 1.210 106 D CA -1.171 52.663 54.000 -0.276 0.000 0.756 106 D CB 0.716 41.466 40.800 -0.084 0.000 1.222 106 D HN 0.180 nan 8.370 nan 0.000 0.521 107 P HA -0.063 nan 4.420 nan 0.000 0.230 107 P C 0.657 177.832 177.300 -0.209 0.000 1.158 107 P CA 0.481 63.388 63.100 -0.321 0.000 0.769 107 P CB 0.411 31.858 31.700 -0.423 0.000 0.807 108 K N -0.836 119.428 120.400 -0.226 0.000 2.358 108 K HA 0.235 4.553 4.320 -0.002 0.000 0.197 108 K C 0.949 177.496 176.600 -0.089 0.000 1.025 108 K CA 0.445 56.648 56.287 -0.139 0.000 1.104 108 K CB -0.013 32.400 32.500 -0.146 0.000 0.855 108 K HN 0.093 nan 8.250 nan 0.000 0.531 109 G N 1.692 110.445 108.800 -0.078 0.000 2.249 109 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.273 109 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.273 109 G C 0.833 175.715 174.900 -0.029 0.000 1.036 109 G CA 0.442 45.518 45.100 -0.039 0.000 0.824 109 G HN 0.383 nan 8.290 nan 0.000 0.504 110 A N -0.067 122.734 122.820 -0.031 0.000 1.933 110 A HA 0.231 4.549 4.320 -0.002 0.000 0.218 110 A C 1.906 179.464 177.584 -0.044 0.000 1.175 110 A CA 2.164 54.169 52.037 -0.052 0.000 0.628 110 A CB -0.347 18.599 19.000 -0.091 0.000 0.814 110 A HN 1.347 nan 8.150 nan 0.000 0.444 111 K N -1.354 119.066 120.400 0.034 0.000 3.130 111 K HA -0.233 4.086 4.320 -0.002 0.000 0.282 111 K C -0.120 176.468 176.600 -0.021 0.000 1.145 111 K CA 1.303 57.624 56.287 0.057 0.000 0.831 111 K CB -1.676 30.832 32.500 0.013 0.000 1.226 111 K HN 0.986 nan 8.250 nan 0.000 0.478 112 Q N -1.130 118.518 119.800 -0.254 0.000 2.391 112 Q HA 0.415 4.753 4.340 -0.002 0.000 0.279 112 Q C -1.119 174.379 176.000 -0.837 0.000 1.028 112 Q CA -1.227 54.357 55.803 -0.366 0.000 0.836 112 Q CB 1.363 29.978 28.738 -0.205 0.000 1.414 112 Q HN 0.228 nan 8.270 nan 0.000 0.397 113 H N 0.165 118.852 119.070 -0.639 0.000 2.525 113 H HA 0.772 5.326 4.556 -0.003 0.000 0.339 113 H C -0.293 174.841 175.328 -0.323 0.000 1.109 113 H CA 1.235 56.977 56.048 -0.509 0.000 1.352 113 H CB 1.471 31.097 29.762 -0.227 0.000 1.461 113 H HN 0.909 nan 8.280 nan 0.000 0.533 114 G N 2.434 110.736 108.800 -0.831 0.000 2.677 114 G HA2 0.166 4.124 3.960 -0.002 0.000 0.283 114 G HA3 0.166 4.124 3.960 -0.002 0.000 0.283 114 G C -1.570 172.889 174.900 -0.736 0.000 1.221 114 G CA -0.756 43.958 45.100 -0.644 0.000 0.851 114 G HN 0.476 nan 8.290 nan 0.000 0.504 115 Y N 0.575 120.522 120.300 -0.588 0.000 2.300 115 Y HA 0.369 4.917 4.550 -0.002 0.000 0.328 115 Y C -1.236 174.049 175.900 -1.024 0.000 1.270 115 Y CA -1.495 55.920 58.100 -1.141 0.000 1.352 115 Y CB 1.374 38.982 38.460 -1.421 0.000 1.286 115 Y HN 0.192 nan 8.280 nan 0.000 0.536 116 P HA -0.129 nan 4.420 nan 0.000 0.222 116 P C -0.001 177.161 177.300 -0.229 0.000 1.147 116 P CA 1.464 64.280 63.100 -0.473 0.000 0.790 116 P CB -0.028 31.485 31.700 -0.311 0.000 0.780 117 W N -0.909 120.384 121.300 -0.011 0.000 3.223 117 W HA 0.417 5.076 4.660 -0.003 0.000 0.389 117 W C 0.052 176.561 176.519 -0.017 0.000 1.118 117 W CA -0.622 56.712 57.345 -0.019 0.000 1.902 117 W CB -1.124 28.307 29.460 -0.048 0.000 1.094 117 W HN -0.124 nan 8.180 nan 0.000 0.666 118 Q N 1.771 121.525 119.800 -0.076 0.000 2.347 118 Q HA 0.107 4.446 4.340 -0.002 0.000 0.262 118 Q C 0.687 176.663 176.000 -0.040 0.000 0.980 118 Q CA -0.292 55.500 55.803 -0.018 0.000 0.867 118 Q CB 1.205 29.911 28.738 -0.054 0.000 1.242 118 Q HN 0.038 nan 8.270 nan 0.000 0.453 119 D N 2.568 122.963 120.400 -0.007 0.000 2.219 119 D HA -0.126 4.513 4.640 -0.002 0.000 0.205 119 D C 0.090 176.357 176.300 -0.055 0.000 0.970 119 D CA 1.045 55.029 54.000 -0.027 0.000 0.851 119 D CB 0.355 41.150 40.800 -0.009 0.000 0.943 119 D HN 0.666 nan 8.370 nan 0.000 0.488 120 D N -0.087 120.277 120.400 -0.059 0.000 2.722 120 D HA 0.318 4.957 4.640 -0.002 0.000 0.239 120 D C -0.088 176.134 176.300 -0.130 0.000 1.249 120 D CA -0.388 53.564 54.000 -0.079 0.000 0.830 120 D CB -0.006 40.758 40.800 -0.059 0.000 1.025 120 D HN -0.056 nan 8.370 nan 0.000 0.486 121 A N -0.082 122.644 122.820 -0.158 0.000 2.386 121 A HA 0.521 4.840 4.320 -0.002 0.000 0.308 121 A C -0.635 176.838 177.584 -0.185 0.000 1.128 121 A CA -0.909 50.976 52.037 -0.253 0.000 0.789 121 A CB 0.521 19.350 19.000 -0.285 0.000 1.325 121 A HN 0.349 nan 8.150 nan 0.000 0.437 122 H N 0.334 119.331 119.070 -0.122 0.000 3.094 122 H HA -0.005 4.550 4.556 -0.002 0.000 0.320 122 H C 1.032 176.270 175.328 -0.151 0.000 1.000 122 H CA 0.051 56.033 56.048 -0.110 0.000 1.413 122 H CB 0.496 30.260 29.762 0.003 0.000 1.405 122 H HN 0.551 nan 8.280 nan 0.000 0.586 123 L N 3.590 124.738 121.223 -0.124 0.000 2.265 123 L HA -0.030 4.309 4.340 -0.002 0.000 0.215 123 L C 2.209 179.053 176.870 -0.044 0.000 1.117 123 L CA 1.782 56.497 54.840 -0.209 0.000 0.782 123 L CB -0.449 41.279 42.059 -0.552 0.000 0.914 123 L HN 0.825 nan 8.230 nan 0.000 0.441 124 G N -1.712 107.122 108.800 0.057 0.000 2.920 124 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.208 124 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.208 124 G C 0.051 174.988 174.900 0.062 0.000 1.159 124 G CA -0.163 45.042 45.100 0.175 0.000 0.784 124 G HN 0.313 nan 8.290 nan 0.000 0.535 125 D N 1.246 121.681 120.400 0.058 0.000 2.342 125 D HA 0.261 4.899 4.640 -0.002 0.000 0.260 125 D C 0.609 176.913 176.300 0.007 0.000 1.278 125 D CA 0.296 54.341 54.000 0.075 0.000 0.910 125 D CB 1.161 41.923 40.800 -0.063 0.000 1.079 125 D HN 0.130 nan 8.370 nan 0.000 0.496 126 L N 3.210 124.445 121.223 0.020 0.000 2.400 126 L HA 0.451 4.790 4.340 -0.002 0.000 0.264 126 L C -2.056 174.901 176.870 0.144 0.000 1.061 126 L CA -2.156 52.644 54.840 -0.066 0.000 0.799 126 L CB 0.688 42.496 42.059 -0.418 0.000 1.240 126 L HN 0.014 nan 8.230 nan 0.000 0.461 127 P HA 0.074 nan 4.420 nan 0.000 0.272 127 P C -0.815 176.691 177.300 0.342 0.000 1.223 127 P CA -0.258 63.018 63.100 0.295 0.000 0.784 127 P CB 0.590 32.469 31.700 0.299 0.000 0.923 128 A N 2.498 125.506 122.820 0.313 0.000 2.483 128 A HA 0.213 4.532 4.320 -0.002 0.000 0.238 128 A C -0.152 177.497 177.584 0.109 0.000 1.070 128 A CA 0.010 52.158 52.037 0.185 0.000 0.770 128 A CB -0.540 18.529 19.000 0.116 0.000 1.008 128 A HN 0.587 nan 8.150 nan 0.000 0.497 129 L N 1.718 122.928 121.223 -0.022 0.000 2.326 129 L HA 0.455 4.794 4.340 -0.002 0.000 0.278 129 L C 0.306 177.155 176.870 -0.034 0.000 1.092 129 L CA 0.525 55.255 54.840 -0.184 0.000 0.810 129 L CB 1.399 43.149 42.059 -0.515 0.000 1.153 129 L HN 0.657 nan 8.230 nan 0.000 0.439 130 T N 4.556 119.095 114.554 -0.024 0.000 2.749 130 T HA 0.467 4.816 4.350 -0.002 0.000 0.287 130 T C -0.552 174.158 174.700 0.017 0.000 0.970 130 T CA -0.311 61.804 62.100 0.026 0.000 0.980 130 T CB 0.908 69.797 68.868 0.035 0.000 0.924 130 T HN 0.338 nan 8.240 nan 0.000 0.456 131 V N 5.902 125.856 119.914 0.066 0.000 2.357 131 V HA 0.381 4.500 4.120 -0.002 0.000 0.284 131 V C 0.392 176.516 176.094 0.051 0.000 1.018 131 V CA -0.819 61.505 62.300 0.041 0.000 0.841 131 V CB 1.106 32.964 31.823 0.058 0.000 0.991 131 V HN 0.764 nan 8.190 nan 0.000 0.437 132 L N 2.753 123.997 121.223 0.036 0.000 2.475 132 L HA 0.253 4.592 4.340 -0.002 0.000 0.250 132 L C 1.893 178.805 176.870 0.070 0.000 1.224 132 L CA -0.293 54.584 54.840 0.061 0.000 0.821 132 L CB 0.079 42.172 42.059 0.057 0.000 1.141 132 L HN 0.736 nan 8.230 nan 0.000 0.494 133 H N 0.795 119.874 119.070 0.016 0.000 2.390 133 H HA -0.219 4.336 4.556 -0.002 0.000 0.298 133 H C 1.492 176.827 175.328 0.011 0.000 1.106 133 H CA 2.305 58.362 56.048 0.014 0.000 1.297 133 H CB 0.077 29.846 29.762 0.011 0.000 1.375 133 H HN 0.769 nan 8.280 nan 0.000 0.509 134 D N -1.111 119.339 120.400 0.084 0.000 2.363 134 D HA 0.044 4.683 4.640 -0.002 0.000 0.226 134 D C 1.619 177.908 176.300 -0.020 0.000 1.020 134 D CA 0.826 54.845 54.000 0.030 0.000 0.892 134 D CB -0.595 40.239 40.800 0.056 0.000 0.900 134 D HN 0.581 nan 8.370 nan 0.000 0.531 135 G N -0.262 108.517 108.800 -0.036 0.000 2.176 135 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.253 135 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.253 135 G C 0.427 175.301 174.900 -0.042 0.000 0.979 135 G CA 0.590 45.663 45.100 -0.045 0.000 0.641 135 G HN 0.840 nan 8.290 nan 0.000 0.530 136 T N -2.034 112.505 114.554 -0.024 0.000 2.943 136 T HA 0.865 5.213 4.350 -0.002 0.000 0.284 136 T C -0.135 174.545 174.700 -0.033 0.000 1.015 136 T CA 0.259 62.341 62.100 -0.030 0.000 1.042 136 T CB 2.447 71.306 68.868 -0.014 0.000 1.055 136 T HN 1.797 nan 8.240 nan 0.000 0.500 137 A N 1.414 124.205 122.820 -0.048 0.000 2.357 137 A HA 0.679 4.998 4.320 -0.002 0.000 0.295 137 A C 0.639 178.199 177.584 -0.039 0.000 1.121 137 A CA -0.421 51.582 52.037 -0.057 0.000 0.742 137 A CB 1.068 19.998 19.000 -0.115 0.000 1.181 137 A HN 1.230 nan 8.150 nan 0.000 0.454 138 T N -1.604 112.941 114.554 -0.016 0.000 3.130 138 T HA 0.181 4.529 4.350 -0.002 0.000 0.288 138 T C 0.238 174.949 174.700 0.018 0.000 0.936 138 T CA -0.057 62.044 62.100 0.002 0.000 0.897 138 T CB -0.508 68.365 68.868 0.008 0.000 1.178 138 T HN 0.585 nan 8.240 nan 0.000 0.543 139 N N 3.848 122.558 118.700 0.016 0.000 2.420 139 N HA 0.195 4.934 4.740 -0.002 0.000 0.262 139 N C -2.495 173.051 175.510 0.061 0.000 1.144 139 N CA -1.125 51.947 53.050 0.037 0.000 0.952 139 N CB 1.222 39.731 38.487 0.037 0.000 1.081 139 N HN 0.240 nan 8.380 nan 0.000 0.480 140 P HA 0.099 nan 4.420 nan 0.000 0.277 140 P C -0.683 176.718 177.300 0.169 0.000 1.240 140 P CA -0.333 62.847 63.100 0.134 0.000 0.798 140 P CB 1.366 33.136 31.700 0.118 0.000 0.979 141 V N -0.205 119.861 119.914 0.254 0.000 2.962 141 V HA 0.653 4.772 4.120 -0.002 0.000 0.313 141 V C -0.864 175.435 176.094 0.342 0.000 1.099 141 V CA -1.226 61.241 62.300 0.278 0.000 0.971 141 V CB 1.790 33.791 31.823 0.297 0.000 1.028 141 V HN 0.429 nan 8.190 nan 0.000 0.430 142 L N 3.087 124.488 121.223 0.296 0.000 2.325 142 L HA 0.950 5.289 4.340 -0.002 0.000 0.278 142 L C 0.231 177.284 176.870 0.305 0.000 1.023 142 L CA -0.239 54.783 54.840 0.304 0.000 0.811 142 L CB 1.605 43.802 42.059 0.230 0.000 1.249 142 L HN 1.155 nan 8.230 nan 0.000 0.431 143 A N 6.573 129.591 122.820 0.331 0.000 2.508 143 A HA 0.563 4.881 4.320 -0.002 0.000 0.336 143 A C -1.919 175.802 177.584 0.228 0.000 1.360 143 A CA -1.174 51.019 52.037 0.259 0.000 0.841 143 A CB 0.013 19.200 19.000 0.311 0.000 1.136 143 A HN 0.701 nan 8.150 nan 0.000 0.489 144 P HA -0.183 nan 4.420 nan 0.000 0.219 144 P C 0.943 178.322 177.300 0.132 0.000 1.146 144 P CA 1.034 64.243 63.100 0.182 0.000 0.808 144 P CB 0.234 32.056 31.700 0.203 0.000 0.779 145 R N -0.847 119.722 120.500 0.115 0.000 2.313 145 R HA 0.211 4.550 4.340 -0.002 0.000 0.199 145 R C 0.736 177.080 176.300 0.074 0.000 0.958 145 R CA 0.093 56.235 56.100 0.071 0.000 1.047 145 R CB -0.141 30.180 30.300 0.036 0.000 0.955 145 R HN 0.273 nan 8.270 nan 0.000 0.481 146 L N 1.289 122.584 121.223 0.119 0.000 2.287 146 L HA 0.277 4.616 4.340 -0.002 0.000 0.287 146 L C 0.689 177.597 176.870 0.064 0.000 1.022 146 L CA -0.532 54.394 54.840 0.144 0.000 0.814 146 L CB 1.548 43.760 42.059 0.254 0.000 1.217 146 L HN -0.158 nan 8.230 nan 0.000 0.420 147 K N 1.034 121.421 120.400 -0.022 0.000 2.287 147 K HA 0.214 4.532 4.320 -0.002 0.000 0.199 147 K C 0.199 176.570 176.600 -0.381 0.000 1.061 147 K CA 0.755 56.901 56.287 -0.234 0.000 0.976 147 K CB 0.326 32.602 32.500 -0.373 0.000 0.898 147 K HN 0.545 nan 8.250 nan 0.000 0.492 148 H N -0.445 118.665 119.070 0.067 0.000 2.622 148 H HA 0.289 4.844 4.556 -0.002 0.000 0.363 148 H C 1.104 176.459 175.328 0.046 0.000 1.151 148 H CA -0.547 55.528 56.048 0.045 0.000 1.184 148 H CB 2.151 31.938 29.762 0.042 0.000 1.643 148 H HN -0.247 nan 8.280 nan 0.000 0.531 149 L N 0.534 121.844 121.223 0.144 0.000 2.043 149 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 149 L C 1.207 178.122 176.870 0.075 0.000 1.075 149 L CA 1.398 56.275 54.840 0.063 0.000 0.752 149 L CB -0.190 41.883 42.059 0.024 0.000 0.891 149 L HN 0.723 nan 8.230 nan 0.000 0.432 150 D N -0.128 120.327 120.400 0.092 0.000 2.221 150 D HA -0.180 4.458 4.640 -0.002 0.000 0.204 150 D C 1.727 178.096 176.300 0.114 0.000 0.982 150 D CA 1.036 55.080 54.000 0.073 0.000 0.857 150 D CB -0.291 40.540 40.800 0.052 0.000 0.934 150 D HN 0.330 nan 8.370 nan 0.000 0.475 151 D N -0.236 120.271 120.400 0.178 0.000 2.149 151 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 151 D C 2.174 178.611 176.300 0.230 0.000 0.990 151 D CA 0.926 55.081 54.000 0.258 0.000 0.839 151 D CB -0.092 40.890 40.800 0.305 0.000 0.948 151 D HN 0.303 nan 8.370 nan 0.000 0.460 152 V N -1.802 118.184 119.914 0.120 0.000 3.506 152 V HA 0.159 4.277 4.120 -0.002 0.000 0.263 152 V C 0.839 176.939 176.094 0.010 0.000 1.203 152 V CA -0.118 62.180 62.300 -0.005 0.000 1.133 152 V CB -0.432 31.420 31.823 0.049 0.000 0.802 152 V HN -0.088 nan 8.190 nan 0.000 0.459 153 R N 1.385 121.881 120.500 -0.007 0.000 2.623 153 R HA 0.452 4.791 4.340 -0.002 0.000 0.271 153 R C 1.288 177.438 176.300 -0.251 0.000 1.043 153 R CA 0.836 56.886 56.100 -0.083 0.000 1.083 153 R CB 0.188 30.456 30.300 -0.053 0.000 0.974 153 R HN 0.664 nan 8.270 nan 0.000 0.436 154 G N 1.221 109.833 108.800 -0.314 0.000 2.132 154 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.234 154 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.234 154 G C -0.166 174.226 174.900 -0.847 0.000 0.989 154 G CA -0.233 44.565 45.100 -0.503 0.000 0.676 154 G HN 0.710 nan 8.290 nan 0.000 0.522 155 H N -0.645 118.289 119.070 -0.225 0.000 3.048 155 H HA 0.809 5.364 4.556 -0.002 0.000 0.296 155 H C 0.207 175.440 175.328 -0.158 0.000 1.508 155 H CA 0.125 56.010 56.048 -0.271 0.000 1.250 155 H CB 1.390 30.805 29.762 -0.578 0.000 1.896 155 H HN 0.644 nan 8.280 nan 0.000 0.604 156 S N 0.115 115.834 115.700 0.031 0.000 2.632 156 S HA 0.614 5.082 4.470 -0.002 0.000 0.289 156 S C -0.606 174.004 174.600 0.017 0.000 1.115 156 S CA -0.870 57.339 58.200 0.014 0.000 0.889 156 S CB 2.031 65.237 63.200 0.009 0.000 1.116 156 S HN 0.552 nan 8.310 nan 0.000 0.486 157 I N 1.556 122.125 120.570 -0.002 0.000 2.406 157 I HA 0.653 4.822 4.170 -0.002 0.000 0.290 157 I C -1.391 174.706 176.117 -0.034 0.000 0.999 157 I CA -1.053 60.227 61.300 -0.033 0.000 1.124 157 I CB 1.672 39.677 38.000 0.007 0.000 1.289 157 I HN 0.844 nan 8.210 nan 0.000 0.441 158 M N 8.306 127.876 119.600 -0.051 0.000 2.465 158 M HA 0.588 5.066 4.480 -0.002 0.000 0.316 158 M C -1.643 174.663 176.300 0.011 0.000 1.121 158 M CA -0.232 54.991 55.300 -0.128 0.000 0.934 158 M CB 1.815 34.174 32.600 -0.401 0.000 1.692 158 M HN 0.398 nan 8.290 nan 0.000 0.444 159 I N 4.490 125.032 120.570 -0.048 0.000 2.389 159 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 159 I C -0.349 175.715 176.117 -0.088 0.000 0.999 159 I CA -0.742 60.578 61.300 0.033 0.000 1.129 159 I CB 1.235 39.221 38.000 -0.023 0.000 1.288 159 I HN 0.601 nan 8.210 nan 0.000 0.444 160 H N 3.750 122.864 119.070 0.073 0.000 2.495 160 H HA 0.240 4.795 4.556 -0.002 0.000 0.350 160 H C 0.683 176.129 175.328 0.197 0.000 1.202 160 H CA -0.345 55.766 56.048 0.106 0.000 1.322 160 H CB 1.659 31.489 29.762 0.114 0.000 1.544 160 H HN 0.541 nan 8.280 nan 0.000 0.565 161 T N 0.930 115.638 114.554 0.256 0.000 2.857 161 T HA -0.028 4.321 4.350 -0.002 0.000 0.266 161 T C 1.326 176.084 174.700 0.097 0.000 1.048 161 T CA 1.004 63.231 62.100 0.212 0.000 1.139 161 T CB -0.150 68.787 68.868 0.115 0.000 0.874 161 T HN 0.676 nan 8.240 nan 0.000 0.455 162 G N -0.014 108.828 108.800 0.069 0.000 2.525 162 G HA2 0.566 4.524 3.960 -0.002 0.000 0.287 162 G HA3 0.566 4.524 3.960 -0.002 0.000 0.287 162 G C 0.499 175.343 174.900 -0.093 0.000 1.350 162 G CA -0.228 44.843 45.100 -0.048 0.000 1.039 162 G HN 0.399 nan 8.290 nan 0.000 0.513 163 G N -1.765 106.969 108.800 -0.110 0.000 2.714 163 G HA2 0.453 4.411 3.960 -0.002 0.000 0.197 163 G HA3 0.453 4.411 3.960 -0.002 0.000 0.197 163 G C -1.143 173.716 174.900 -0.068 0.000 1.449 163 G CA 0.038 45.079 45.100 -0.099 0.000 1.065 163 G HN 0.579 nan 8.290 nan 0.000 0.575 164 D N -0.767 119.574 120.400 -0.098 0.000 2.419 164 D HA 0.076 4.714 4.640 -0.002 0.000 0.219 164 D C -0.033 176.091 176.300 -0.293 0.000 1.349 164 D CA -0.616 53.287 54.000 -0.162 0.000 0.964 164 D CB 0.550 41.255 40.800 -0.159 0.000 1.463 164 D HN 0.268 nan 8.370 nan 0.000 0.573 165 N N 2.778 121.368 118.700 -0.183 0.000 2.268 165 N HA -0.051 4.687 4.740 -0.002 0.000 0.204 165 N C -0.175 175.234 175.510 -0.167 0.000 1.124 165 N CA 0.020 53.000 53.050 -0.117 0.000 0.838 165 N CB -0.338 38.131 38.487 -0.030 0.000 0.994 165 N HN 0.458 nan 8.380 nan 0.000 0.489 166 H N -1.009 117.979 119.070 -0.137 0.000 2.692 166 H HA -0.157 4.397 4.556 -0.003 0.000 0.316 166 H C -0.672 174.366 175.328 -0.484 0.000 1.176 166 H CA 1.107 56.851 56.048 -0.507 0.000 1.142 166 H CB -1.881 27.160 29.762 -1.202 0.000 1.475 166 H HN 0.520 nan 8.280 nan 0.000 0.423 167 S N -1.008 114.684 115.700 -0.013 0.000 2.587 167 S HA 0.249 4.718 4.470 -0.002 0.000 0.269 167 S C 0.111 174.748 174.600 0.062 0.000 1.154 167 S CA -0.671 57.522 58.200 -0.010 0.000 0.824 167 S CB 1.650 64.851 63.200 0.002 0.000 1.118 167 S HN 0.165 nan 8.310 nan 0.000 0.462 168 D N 1.064 121.486 120.400 0.038 0.000 2.328 168 D HA 0.120 4.759 4.640 -0.002 0.000 0.221 168 D C -0.179 176.152 176.300 0.052 0.000 1.072 168 D CA 0.368 54.377 54.000 0.014 0.000 0.850 168 D CB 0.049 40.846 40.800 -0.005 0.000 0.922 168 D HN 0.519 nan 8.370 nan 0.000 0.516 169 H N 1.035 120.088 119.070 -0.029 0.000 2.589 169 H HA 0.177 4.732 4.556 -0.002 0.000 0.351 169 H C -1.997 173.321 175.328 -0.016 0.000 1.074 169 H CA -1.620 54.416 56.048 -0.021 0.000 1.203 169 H CB 3.049 32.803 29.762 -0.013 0.000 1.558 169 H HN -0.215 nan 8.280 nan 0.000 0.522 170 P HA 0.120 nan 4.420 nan 0.000 0.235 170 P C -0.038 177.123 177.300 -0.232 0.000 1.177 170 P CA 0.157 62.882 63.100 -0.626 0.000 0.785 170 P CB 0.809 32.187 31.700 -0.537 0.000 0.885 171 A N 1.801 124.528 122.820 -0.155 0.000 2.324 171 A HA 0.642 4.960 4.320 -0.002 0.000 0.330 171 A C -2.577 174.950 177.584 -0.095 0.000 1.165 171 A CA -2.212 49.762 52.037 -0.106 0.000 0.813 171 A CB 0.558 19.499 19.000 -0.098 0.000 1.197 171 A HN -0.053 nan 8.150 nan 0.000 0.484 172 P HA 0.196 nan 4.420 nan 0.000 0.269 172 P C 0.092 177.268 177.300 -0.206 0.000 1.209 172 P CA 0.341 63.370 63.100 -0.118 0.000 0.776 172 P CB 0.482 32.122 31.700 -0.100 0.000 0.876 173 L N 0.994 122.038 121.223 -0.299 0.000 3.717 173 L HA -0.303 4.035 4.340 -0.002 0.000 0.414 173 L C 1.273 177.704 176.870 -0.730 0.000 1.228 173 L CA 0.682 55.133 54.840 -0.649 0.000 0.918 173 L CB -2.655 39.030 42.059 -0.622 0.000 1.865 173 L HN 0.851 nan 8.230 nan 0.000 0.922 174 G N -1.760 106.838 108.800 -0.336 0.000 2.179 174 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.260 174 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.260 174 G C 1.110 175.931 174.900 -0.131 0.000 0.977 174 G CA 0.531 45.548 45.100 -0.138 0.000 0.641 174 G HN 1.955 nan 8.290 nan 0.000 0.533 175 G N -1.158 107.551 108.800 -0.153 0.000 2.137 175 G HA2 0.136 4.095 3.960 -0.002 0.000 0.237 175 G HA3 0.136 4.095 3.960 -0.002 0.000 0.237 175 G C 1.824 176.668 174.900 -0.092 0.000 1.002 175 G CA 1.074 46.109 45.100 -0.108 0.000 0.702 175 G HN 1.913 nan 8.290 nan 0.000 0.515 176 G N -0.139 108.578 108.800 -0.138 0.000 2.422 176 G HA2 0.418 4.377 3.960 -0.002 0.000 0.218 176 G HA3 0.418 4.377 3.960 -0.002 0.000 0.218 176 G C 1.888 176.813 174.900 0.042 0.000 1.140 176 G CA 1.758 46.791 45.100 -0.112 0.000 0.775 176 G HN 2.205 nan 8.290 nan 0.000 0.545 177 G N 0.101 108.916 108.800 0.024 0.000 2.552 177 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.265 177 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.265 177 G C -2.231 172.811 174.900 0.236 0.000 1.234 177 G CA -0.151 45.007 45.100 0.096 0.000 0.944 177 G HN 0.504 nan 8.290 nan 0.000 0.568 178 P HA 0.273 nan 4.420 nan 0.000 0.266 178 P C -0.016 177.353 177.300 0.115 0.000 1.193 178 P CA 0.260 63.438 63.100 0.129 0.000 0.770 178 P CB 0.242 31.981 31.700 0.066 0.000 0.836 179 R N 2.864 123.356 120.500 -0.014 0.000 2.242 179 R HA 0.209 4.548 4.340 -0.002 0.000 0.334 179 R C 1.089 177.310 176.300 -0.132 0.000 1.071 179 R CA -0.281 55.689 56.100 -0.216 0.000 0.922 179 R CB 0.341 30.505 30.300 -0.227 0.000 1.023 179 R HN 0.549 nan 8.270 nan 0.000 0.458 180 M N 1.652 121.176 119.600 -0.127 0.000 2.429 180 M HA 0.182 4.661 4.480 -0.002 0.000 0.265 180 M C -0.139 176.108 176.300 -0.090 0.000 1.120 180 M CA 1.246 56.503 55.300 -0.071 0.000 1.173 180 M CB 0.493 33.081 32.600 -0.021 0.000 1.343 180 M HN 0.572 nan 8.290 nan 0.000 0.464 181 A N -0.583 122.168 122.820 -0.115 0.000 2.539 181 A HA 0.629 4.947 4.320 -0.002 0.000 0.296 181 A C -1.357 176.169 177.584 -0.096 0.000 1.073 181 A CA -0.605 51.377 52.037 -0.092 0.000 0.700 181 A CB 1.399 20.349 19.000 -0.085 0.000 1.296 181 A HN 0.502 nan 8.150 nan 0.000 0.405 182 c N 0.105 118.664 118.600 -0.069 0.000 3.285 182 c HA 0.938 5.507 4.570 -0.002 0.000 0.325 182 c C -0.071 174.002 174.090 -0.029 0.000 1.304 182 c CA 0.594 56.883 56.329 -0.065 0.000 1.319 182 c CB 1.208 43.656 42.510 -0.105 0.000 1.640 182 c HN 1.953 nan 8.230 nan 0.000 0.477 183 G N 2.121 110.913 108.800 -0.013 0.000 2.706 183 G HA2 0.617 4.576 3.960 -0.002 0.000 0.297 183 G HA3 0.617 4.576 3.960 -0.002 0.000 0.297 183 G C -1.763 173.135 174.900 -0.003 0.000 1.403 183 G CA -0.308 44.793 45.100 0.002 0.000 0.954 183 G HN 0.934 nan 8.290 nan 0.000 0.500 184 V N 2.123 122.032 119.914 -0.009 0.000 2.439 184 V HA 0.361 4.480 4.120 -0.002 0.000 0.282 184 V C 0.289 176.373 176.094 -0.017 0.000 1.039 184 V CA -0.517 61.771 62.300 -0.019 0.000 0.913 184 V CB 1.398 33.203 31.823 -0.030 0.000 0.983 184 V HN 0.576 nan 8.190 nan 0.000 0.460 185 I N 5.652 126.207 120.570 -0.025 0.000 2.322 185 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 185 I C 0.541 176.625 176.117 -0.056 0.000 1.060 185 I CA -0.178 61.107 61.300 -0.026 0.000 1.309 185 I CB 0.285 38.275 38.000 -0.016 0.000 1.415 185 I HN 0.615 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.375 120.400 -0.042 0.000 2.780 186 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 186 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543