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 2uz8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAAAELSLLE KSLGLSKGNK YSAQGERQIP VLQTNNGPSL XGLTTIAAHL DATA SEQUENCE VKQANKEYLL GSTAEEKAXV QQWLEYRVTQ VDGXXXXNDI HTLLXDLNSY DATA SEQUENCE LEDKVYLTGY NFTLADILLY YGLHRFIVDL TVQEKEKYLN VSRWFCHIQH DATA SEQUENCE YPGIRQHLSS VVFIKNRLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 A N 0.599 123.403 122.820 -0.027 0.000 1.930 3 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 3 A C 2.316 179.831 177.584 -0.114 0.000 1.175 3 A CA 2.380 54.384 52.037 -0.056 0.000 0.627 3 A CB -0.834 18.135 19.000 -0.052 0.000 0.815 3 A HN 1.575 nan 8.150 nan 0.000 0.443 4 A N -0.160 122.614 122.820 -0.077 0.000 1.898 4 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 4 A C 2.470 180.050 177.584 -0.006 0.000 1.181 4 A CA 1.858 53.856 52.037 -0.064 0.000 0.620 4 A CB -0.901 18.166 19.000 0.111 0.000 0.819 4 A HN 0.988 nan 8.150 nan 0.000 0.442 5 A N -0.232 122.588 122.820 -0.000 0.000 1.930 5 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 5 A C 2.010 179.573 177.584 -0.035 0.000 1.175 5 A CA 1.753 53.792 52.037 0.003 0.000 0.627 5 A CB -0.484 18.512 19.000 -0.008 0.000 0.815 5 A HN 0.688 nan 8.150 nan 0.000 0.443 6 E N -0.096 120.059 120.200 -0.076 0.000 2.106 6 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 6 E C 1.811 178.357 176.600 -0.090 0.000 0.984 6 E CA 0.973 57.299 56.400 -0.123 0.000 0.806 6 E CB -0.221 29.438 29.700 -0.068 0.000 0.750 6 E HN 0.599 nan 8.360 nan 0.000 0.458 7 L N 0.501 121.654 121.223 -0.116 0.000 2.201 7 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 7 L C 2.563 179.460 176.870 0.045 0.000 1.105 7 L CA 0.758 55.526 54.840 -0.119 0.000 0.775 7 L CB -0.132 41.623 42.059 -0.506 0.000 0.913 7 L HN 0.118 nan 8.230 nan 0.000 0.440 8 S N -0.100 115.652 115.700 0.086 0.000 2.355 8 S HA -0.166 4.303 4.470 -0.000 0.000 0.222 8 S C 1.847 176.492 174.600 0.077 0.000 1.031 8 S CA 0.982 59.264 58.200 0.136 0.000 0.993 8 S CB -0.313 62.958 63.200 0.119 0.000 0.859 8 S HN 0.196 nan 8.310 nan 0.000 0.453 9 L N 1.757 122.984 121.223 0.007 0.000 1.997 9 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 9 L C 2.174 179.059 176.870 0.024 0.000 1.074 9 L CA 1.705 56.498 54.840 -0.078 0.000 0.763 9 L CB -1.017 40.778 42.059 -0.441 0.000 0.890 9 L HN 0.350 nan 8.230 nan 0.000 0.434 10 L N -0.682 120.600 121.223 0.098 0.000 2.083 10 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 10 L C 2.346 179.308 176.870 0.153 0.000 1.083 10 L CA 1.589 56.570 54.840 0.235 0.000 0.752 10 L CB -0.617 41.586 42.059 0.241 0.000 0.899 10 L HN 0.388 nan 8.230 nan 0.000 0.433 11 E N -0.251 120.025 120.200 0.127 0.000 2.049 11 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 11 E C 2.154 178.812 176.600 0.096 0.000 1.007 11 E CA 1.980 58.447 56.400 0.112 0.000 0.809 11 E CB -0.126 29.650 29.700 0.125 0.000 0.749 11 E HN 0.509 nan 8.360 nan 0.000 0.450 12 K N 0.302 120.760 120.400 0.096 0.000 2.057 12 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 12 K C 2.394 179.053 176.600 0.098 0.000 1.050 12 K CA 1.515 57.854 56.287 0.086 0.000 0.935 12 K CB -0.098 32.452 32.500 0.083 0.000 0.715 12 K HN 0.091 nan 8.250 nan 0.000 0.439 13 S N 1.001 116.780 115.700 0.133 0.000 2.447 13 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 13 S C 1.762 176.440 174.600 0.130 0.000 1.006 13 S CA 0.816 59.108 58.200 0.154 0.000 0.957 13 S CB -0.311 63.037 63.200 0.247 0.000 0.773 13 S HN 0.189 nan 8.310 nan 0.000 0.507 14 L N 1.186 122.476 121.223 0.112 0.000 2.591 14 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 14 L C 1.492 178.402 176.870 0.067 0.000 1.133 14 L CA 0.239 55.129 54.840 0.083 0.000 0.880 14 L CB -0.768 41.327 42.059 0.060 0.000 1.033 14 L HN 0.573 nan 8.230 nan 0.000 0.450 15 G N 1.491 110.331 108.800 0.067 0.000 2.314 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 15 G C -0.218 174.708 174.900 0.043 0.000 1.059 15 G CA -0.110 45.022 45.100 0.053 0.000 0.982 15 G HN 0.246 nan 8.290 nan 0.000 0.505 16 L N 0.689 121.939 121.223 0.046 0.000 2.298 16 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 16 L C 1.629 178.521 176.870 0.037 0.000 1.013 16 L CA -0.263 54.599 54.840 0.038 0.000 0.824 16 L CB 1.678 43.761 42.059 0.040 0.000 1.221 16 L HN 0.304 nan 8.230 nan 0.000 0.418 17 S N -0.103 115.614 115.700 0.028 0.000 2.414 17 S HA -0.062 4.407 4.470 -0.000 0.000 0.227 17 S C 0.818 175.429 174.600 0.020 0.000 1.022 17 S CA 0.088 58.302 58.200 0.024 0.000 0.958 17 S CB -0.194 63.017 63.200 0.018 0.000 0.797 17 S HN 0.395 nan 8.310 nan 0.000 0.493 18 K N 2.759 123.169 120.400 0.017 0.000 2.183 18 K HA 0.502 4.822 4.320 -0.000 0.000 0.272 18 K C 0.455 177.059 176.600 0.007 0.000 1.113 18 K CA 0.045 56.337 56.287 0.009 0.000 0.949 18 K CB 0.007 32.510 32.500 0.006 0.000 1.365 18 K HN 0.521 nan 8.250 nan 0.000 0.420 19 G N 2.998 111.800 108.800 0.004 0.000 2.298 19 G HA2 0.004 3.963 3.960 -0.000 0.000 0.263 19 G HA3 0.004 3.963 3.960 -0.000 0.000 0.263 19 G C -0.113 174.750 174.900 -0.062 0.000 1.229 19 G CA -0.339 44.760 45.100 -0.002 0.000 0.976 19 G HN 0.707 nan 8.290 nan 0.000 0.459 20 N N 0.710 119.338 118.700 -0.121 0.000 2.467 20 N HA 0.533 5.273 4.740 -0.000 0.000 0.262 20 N C 0.520 175.727 175.510 -0.505 0.000 1.234 20 N CA -0.113 52.745 53.050 -0.321 0.000 0.952 20 N CB 0.635 38.857 38.487 -0.442 0.000 1.158 20 N HN 0.636 nan 8.380 nan 0.000 0.463 21 K N 1.212 121.321 120.400 -0.484 0.000 2.159 21 K HA 0.422 4.742 4.320 -0.000 0.000 0.266 21 K C -1.541 174.733 176.600 -0.543 0.000 0.975 21 K CA -0.382 55.673 56.287 -0.385 0.000 0.865 21 K CB 0.336 32.733 32.500 -0.173 0.000 1.087 21 K HN 0.524 nan 8.250 nan 0.000 0.446 22 Y N 0.377 120.682 120.300 0.009 0.000 2.409 22 Y HA 0.480 5.030 4.550 -0.000 0.000 0.343 22 Y C 0.853 176.756 175.900 0.005 0.000 0.973 22 Y CA -0.818 57.287 58.100 0.009 0.000 1.064 22 Y CB 2.516 40.984 38.460 0.013 0.000 1.207 22 Y HN 0.762 nan 8.280 nan 0.000 0.452 23 S N 1.272 117.062 115.700 0.151 0.000 2.745 23 S HA 0.968 5.437 4.470 -0.000 0.000 0.292 23 S C -0.338 174.312 174.600 0.082 0.000 1.127 23 S CA -0.659 57.594 58.200 0.088 0.000 1.007 23 S CB 1.685 64.915 63.200 0.051 0.000 1.165 23 S HN 0.845 nan 8.310 nan 0.000 0.544 24 A N -0.157 122.693 122.820 0.050 0.000 2.350 24 A HA 0.829 5.149 4.320 -0.000 0.000 0.318 24 A C -0.826 176.774 177.584 0.026 0.000 1.132 24 A CA -0.718 51.340 52.037 0.036 0.000 0.811 24 A CB 1.453 20.469 19.000 0.027 0.000 1.313 24 A HN 0.676 nan 8.150 nan 0.000 0.454 25 Q N 0.033 119.845 119.800 0.019 0.000 2.280 25 Q HA 0.500 4.839 4.340 -0.000 0.000 0.259 25 Q C -0.359 175.646 176.000 0.010 0.000 0.964 25 Q CA 0.622 56.433 55.803 0.014 0.000 0.844 25 Q CB 1.737 30.484 28.738 0.015 0.000 1.334 25 Q HN 2.381 nan 8.270 nan 0.000 0.423 26 G N 1.280 110.085 108.800 0.008 0.000 2.746 26 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.685 26 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.685 26 G C 0.344 175.247 174.900 0.005 0.000 1.350 26 G CA 0.199 45.302 45.100 0.005 0.000 0.837 26 G HN 0.688 nan 8.290 nan 0.000 0.564 27 E N -0.285 119.917 120.200 0.004 0.000 2.333 27 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 27 E C 2.228 178.831 176.600 0.005 0.000 1.007 27 E CA 1.923 58.325 56.400 0.004 0.000 0.845 27 E CB -0.283 29.418 29.700 0.003 0.000 0.766 27 E HN 0.754 nan 8.360 nan 0.000 0.507 28 R N -1.069 119.434 120.500 0.004 0.000 2.362 28 R HA 0.181 4.521 4.340 -0.000 0.000 0.227 28 R C 0.511 176.814 176.300 0.006 0.000 0.905 28 R CA 0.377 56.480 56.100 0.005 0.000 1.067 28 R CB 0.310 30.612 30.300 0.003 0.000 1.078 28 R HN 0.464 nan 8.270 nan 0.000 0.516 29 Q N 1.404 121.209 119.800 0.007 0.000 2.463 29 Q HA -0.168 4.172 4.340 -0.000 0.000 0.299 29 Q C -0.703 175.301 176.000 0.007 0.000 1.353 29 Q CA 0.075 55.883 55.803 0.009 0.000 0.828 29 Q CB -0.496 28.247 28.738 0.009 0.000 1.157 29 Q HN 0.223 nan 8.270 nan 0.000 0.436 30 I N 2.315 122.889 120.570 0.006 0.000 2.618 30 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 30 I C -1.491 174.629 176.117 0.006 0.000 1.146 30 I CA -1.671 59.631 61.300 0.002 0.000 1.425 30 I CB -0.149 37.852 38.000 0.002 0.000 1.383 30 I HN 0.184 nan 8.210 nan 0.000 0.562 31 P HA 0.267 nan 4.420 nan 0.000 0.278 31 P C -0.871 176.450 177.300 0.035 0.000 1.238 31 P CA -0.211 62.886 63.100 -0.005 0.000 0.794 31 P CB 1.567 33.201 31.700 -0.109 0.000 0.955 32 V N 3.867 123.847 119.914 0.109 0.000 2.638 32 V HA 0.364 4.483 4.120 -0.000 0.000 0.306 32 V C -0.197 176.031 176.094 0.222 0.000 1.052 32 V CA -0.724 61.648 62.300 0.121 0.000 0.885 32 V CB 1.805 33.670 31.823 0.069 0.000 0.999 32 V HN 0.429 nan 8.190 nan 0.000 0.424 33 L N 4.628 125.960 121.223 0.182 0.000 2.349 33 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 33 L C -0.206 176.684 176.870 0.033 0.000 0.996 33 L CA 0.037 54.974 54.840 0.162 0.000 0.825 33 L CB 1.895 44.112 42.059 0.264 0.000 1.243 33 L HN 0.725 nan 8.230 nan 0.000 0.412 34 Q N 3.233 123.030 119.800 -0.005 0.000 2.279 34 Q HA 0.416 4.756 4.340 -0.000 0.000 0.256 34 Q C -0.078 175.903 176.000 -0.032 0.000 0.937 34 Q CA -0.294 55.495 55.803 -0.024 0.000 0.933 34 Q CB 1.105 29.828 28.738 -0.024 0.000 1.189 34 Q HN 0.752 nan 8.270 nan 0.000 0.417 35 T N -0.643 113.886 114.554 -0.040 0.000 2.945 35 T HA 0.230 4.580 4.350 -0.000 0.000 0.286 35 T C 0.781 175.479 174.700 -0.003 0.000 1.025 35 T CA -0.865 61.223 62.100 -0.021 0.000 1.039 35 T CB 0.921 69.747 68.868 -0.071 0.000 1.068 35 T HN 0.462 nan 8.240 nan 0.000 0.497 36 N N 2.019 120.731 118.700 0.020 0.000 2.331 36 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 36 N C 1.411 176.932 175.510 0.017 0.000 1.019 36 N CA 0.561 53.621 53.050 0.016 0.000 0.881 36 N CB -0.560 37.941 38.487 0.022 0.000 0.972 36 N HN 0.571 nan 8.380 nan 0.000 0.435 37 N N 0.565 119.281 118.700 0.026 0.000 2.061 37 N HA -0.086 4.653 4.740 -0.000 0.000 0.193 37 N C 0.658 176.175 175.510 0.012 0.000 1.030 37 N CA 1.287 54.352 53.050 0.025 0.000 0.856 37 N CB -0.209 38.301 38.487 0.038 0.000 1.023 37 N HN 0.300 nan 8.380 nan 0.000 0.424 38 G N 0.046 108.848 108.800 0.003 0.000 3.025 38 G HA2 0.396 4.356 3.960 -0.000 0.000 0.305 38 G HA3 0.396 4.356 3.960 -0.000 0.000 0.305 38 G C -2.889 172.000 174.900 -0.019 0.000 1.568 38 G CA -0.686 44.410 45.100 -0.006 0.000 0.916 38 G HN -0.036 nan 8.290 nan 0.000 0.502 39 P HA 0.304 nan 4.420 nan 0.000 0.271 39 P C 0.269 177.535 177.300 -0.056 0.000 1.216 39 P CA -0.102 62.976 63.100 -0.036 0.000 0.776 39 P CB 1.469 33.149 31.700 -0.034 0.000 0.881 40 S N 2.410 118.086 115.700 -0.040 0.000 2.513 40 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 40 S C -0.287 174.288 174.600 -0.041 0.000 1.254 40 S CA -0.485 57.693 58.200 -0.037 0.000 1.053 40 S CB -0.387 62.802 63.200 -0.018 0.000 0.958 40 S HN 0.269 nan 8.310 nan 0.000 0.491 44 L N 1.973 123.185 121.223 -0.018 0.000 1.990 44 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 44 L C 3.024 179.896 176.870 0.003 0.000 1.072 44 L CA 3.696 58.523 54.840 -0.023 0.000 0.755 44 L CB -0.437 41.620 42.059 -0.003 0.000 0.889 44 L HN 0.830 nan 8.230 nan 0.000 0.432 45 T N -5.745 108.820 114.554 0.017 0.000 2.942 45 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 45 T C 1.731 176.449 174.700 0.030 0.000 1.062 45 T CA 1.300 63.416 62.100 0.027 0.000 1.139 45 T CB -0.893 67.994 68.868 0.031 0.000 0.883 45 T HN 0.359 nan 8.240 nan 0.000 0.468 46 T N 2.333 116.903 114.554 0.026 0.000 2.737 46 T HA 0.128 4.477 4.350 -0.000 0.000 0.265 46 T C 1.906 176.644 174.700 0.064 0.000 1.038 46 T CA 1.283 63.404 62.100 0.035 0.000 1.144 46 T CB -0.414 68.465 68.868 0.019 0.000 0.866 46 T HN 0.384 nan 8.240 nan 0.000 0.434 47 I N 1.444 122.046 120.570 0.055 0.000 2.252 47 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 47 I C 2.944 179.138 176.117 0.129 0.000 1.102 47 I CA 1.047 62.410 61.300 0.104 0.000 1.385 47 I CB -0.510 37.525 38.000 0.059 0.000 1.064 47 I HN 0.175 nan 8.210 nan 0.000 0.414 48 A N 0.801 123.660 122.820 0.065 0.000 1.940 48 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 48 A C 2.510 180.123 177.584 0.048 0.000 1.176 48 A CA 2.033 54.103 52.037 0.055 0.000 0.631 48 A CB -0.808 18.215 19.000 0.039 0.000 0.814 48 A HN 0.449 nan 8.150 nan 0.000 0.446 49 A N -1.175 121.678 122.820 0.054 0.000 1.968 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 49 A C 1.943 179.560 177.584 0.055 0.000 1.169 49 A CA 1.853 53.911 52.037 0.035 0.000 0.638 49 A CB -0.790 18.231 19.000 0.035 0.000 0.812 49 A HN 0.778 nan 8.150 nan 0.000 0.446 50 H N 0.392 119.471 119.070 0.015 0.000 2.290 50 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 50 H C 1.696 177.041 175.328 0.028 0.000 1.087 50 H CA 2.197 58.260 56.048 0.025 0.000 1.291 50 H CB -0.410 29.375 29.762 0.038 0.000 1.369 50 H HN 0.338 nan 8.280 nan 0.000 0.492 51 L N -0.552 120.621 121.223 -0.084 0.000 2.081 51 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 51 L C 2.673 179.480 176.870 -0.104 0.000 1.080 51 L CA 1.145 55.923 54.840 -0.103 0.000 0.754 51 L CB -0.556 41.529 42.059 0.043 0.000 0.893 51 L HN 0.227 nan 8.230 nan 0.000 0.433 52 V N 0.045 119.913 119.914 -0.078 0.000 2.255 52 V HA -0.323 3.796 4.120 -0.000 0.000 0.247 52 V C 2.519 178.550 176.094 -0.106 0.000 1.051 52 V CA 1.962 64.205 62.300 -0.094 0.000 1.018 52 V CB -0.455 31.306 31.823 -0.104 0.000 0.641 52 V HN 0.445 nan 8.190 nan 0.000 0.445 53 K N 0.274 120.609 120.400 -0.107 0.000 2.063 53 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 53 K C 2.119 178.660 176.600 -0.100 0.000 1.048 53 K CA 1.903 58.137 56.287 -0.089 0.000 0.928 53 K CB -0.262 32.200 32.500 -0.063 0.000 0.713 53 K HN 0.755 nan 8.250 nan 0.000 0.442 54 Q N 0.026 119.724 119.800 -0.169 0.000 2.435 54 Q HA 0.084 4.424 4.340 -0.000 0.000 0.207 54 Q C 1.443 177.402 176.000 -0.068 0.000 0.956 54 Q CA 0.915 56.640 55.803 -0.130 0.000 0.917 54 Q CB 0.157 28.778 28.738 -0.195 0.000 0.997 54 Q HN 0.178 nan 8.270 nan 0.000 0.497 55 A N 1.438 124.222 122.820 -0.060 0.000 2.251 55 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 55 A C 0.612 178.194 177.584 -0.003 0.000 1.187 55 A CA 0.243 52.267 52.037 -0.021 0.000 0.823 55 A CB -0.350 18.641 19.000 -0.015 0.000 0.846 55 A HN 0.543 nan 8.150 nan 0.000 0.486 56 N N -0.446 118.247 118.700 -0.012 0.000 2.721 56 N HA -0.169 4.570 4.740 -0.000 0.000 0.249 56 N C -0.245 175.291 175.510 0.044 0.000 1.072 56 N CA 1.449 54.509 53.050 0.017 0.000 0.710 56 N CB -1.445 37.063 38.487 0.034 0.000 0.993 56 N HN 0.648 nan 8.380 nan 0.000 0.547 57 K N -0.077 120.302 120.400 -0.034 0.000 3.084 57 K HA 0.125 4.445 4.320 -0.000 0.000 0.210 57 K C 0.685 177.059 176.600 -0.375 0.000 1.137 57 K CA -0.249 55.933 56.287 -0.175 0.000 1.010 57 K CB 0.520 32.881 32.500 -0.231 0.000 0.806 57 K HN 0.262 nan 8.250 nan 0.000 0.460 58 E N 0.448 120.567 120.200 -0.135 0.000 2.331 58 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 58 E C 1.286 177.828 176.600 -0.097 0.000 1.008 58 E CA 1.376 57.715 56.400 -0.101 0.000 0.843 58 E CB -0.028 29.665 29.700 -0.012 0.000 0.761 58 E HN 0.560 nan 8.360 nan 0.000 0.507 59 Y N -1.064 119.242 120.300 0.010 0.000 2.403 59 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 59 Y C 1.557 177.454 175.900 -0.006 0.000 1.143 59 Y CA 0.609 58.714 58.100 0.009 0.000 1.257 59 Y CB -0.561 37.911 38.460 0.020 0.000 0.984 59 Y HN -0.014 nan 8.280 nan 0.000 0.550 60 L N 0.390 121.277 121.223 -0.561 0.000 2.456 60 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 60 L C 1.631 178.385 176.870 -0.193 0.000 1.148 60 L CA 0.753 55.370 54.840 -0.371 0.000 0.825 60 L CB -0.327 41.463 42.059 -0.448 0.000 0.937 60 L HN 0.386 nan 8.230 nan 0.000 0.450 61 L N -0.649 120.499 121.223 -0.125 0.000 2.607 61 L HA 0.326 4.666 4.340 -0.000 0.000 0.228 61 L C 0.836 177.698 176.870 -0.013 0.000 1.123 61 L CA 0.013 54.818 54.840 -0.059 0.000 0.890 61 L CB -0.187 41.846 42.059 -0.043 0.000 1.103 61 L HN 0.317 nan 8.230 nan 0.000 0.468 62 G N -0.827 107.977 108.800 0.006 0.000 2.587 62 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 62 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 62 G C -0.013 174.921 174.900 0.057 0.000 1.236 62 G CA -0.302 44.823 45.100 0.042 0.000 0.820 62 G HN -0.085 nan 8.290 nan 0.000 0.645 63 S N -0.822 114.915 115.700 0.062 0.000 2.549 63 S HA 0.414 4.884 4.470 -0.000 0.000 0.225 63 S C 1.096 175.718 174.600 0.036 0.000 1.039 63 S CA 1.286 59.521 58.200 0.058 0.000 0.942 63 S CB 0.521 63.759 63.200 0.063 0.000 0.881 63 S HN 1.698 nan 8.310 nan 0.000 0.503 64 T N -1.476 113.097 114.554 0.033 0.000 2.916 64 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 64 T C 1.153 175.870 174.700 0.028 0.000 1.064 64 T CA -0.174 61.940 62.100 0.023 0.000 1.011 64 T CB 1.584 70.459 68.868 0.011 0.000 1.152 64 T HN -0.079 nan 8.240 nan 0.000 0.510 65 A N 0.443 123.276 122.820 0.022 0.000 1.940 65 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 65 A C 2.110 179.712 177.584 0.030 0.000 1.176 65 A CA 1.947 53.998 52.037 0.023 0.000 0.631 65 A CB -1.124 17.886 19.000 0.017 0.000 0.814 65 A HN 0.973 nan 8.150 nan 0.000 0.446 66 E N -0.865 119.355 120.200 0.034 0.000 2.072 66 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 66 E C 2.069 178.710 176.600 0.070 0.000 0.985 66 E CA 1.276 57.705 56.400 0.049 0.000 0.801 66 E CB -0.082 29.648 29.700 0.051 0.000 0.750 66 E HN 0.798 nan 8.360 nan 0.000 0.452 67 E N 0.765 121.007 120.200 0.070 0.000 2.072 67 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 67 E C 1.709 178.354 176.600 0.074 0.000 0.982 67 E CA 0.934 57.387 56.400 0.089 0.000 0.803 67 E CB 0.189 29.939 29.700 0.084 0.000 0.755 67 E HN 0.057 nan 8.360 nan 0.000 0.453 68 K N 0.781 121.212 120.400 0.052 0.000 2.044 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 68 K C 1.148 177.773 176.600 0.041 0.000 1.049 68 K CA 0.994 57.305 56.287 0.040 0.000 0.927 68 K CB -0.269 32.249 32.500 0.029 0.000 0.713 68 K HN 0.103 nan 8.250 nan 0.000 0.443 72 Q N 0.719 120.547 119.800 0.047 0.000 2.061 72 Q HA -0.331 4.008 4.340 -0.000 0.000 0.204 72 Q C 2.101 178.092 176.000 -0.016 0.000 0.984 72 Q CA 2.565 58.378 55.803 0.016 0.000 0.846 72 Q CB -0.105 28.634 28.738 0.002 0.000 0.902 72 Q HN 0.774 nan 8.270 nan 0.000 0.421 73 Q N -0.009 119.753 119.800 -0.063 0.000 2.077 73 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 73 Q C 1.587 177.392 176.000 -0.324 0.000 0.989 73 Q CA 1.814 57.481 55.803 -0.226 0.000 0.853 73 Q CB -0.210 28.330 28.738 -0.329 0.000 0.907 73 Q HN 0.450 nan 8.270 nan 0.000 0.418 74 W N 0.392 121.658 121.300 -0.057 0.000 2.476 74 W HA 0.052 4.712 4.660 -0.000 0.000 0.281 74 W C 2.029 178.561 176.519 0.022 0.000 1.230 74 W CA 0.265 57.565 57.345 -0.075 0.000 1.287 74 W CB 0.039 29.414 29.460 -0.141 0.000 1.108 74 W HN 0.150 nan 8.180 nan 0.000 0.567 75 L N 0.092 121.421 121.223 0.177 0.000 2.012 75 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 75 L C 2.402 179.325 176.870 0.088 0.000 1.073 75 L CA 1.878 56.790 54.840 0.119 0.000 0.748 75 L CB -1.116 40.984 42.059 0.067 0.000 0.891 75 L HN 0.079 nan 8.230 nan 0.000 0.431 76 E N -0.161 120.059 120.200 0.034 0.000 2.085 76 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 76 E C 2.233 178.841 176.600 0.013 0.000 0.994 76 E CA 1.429 57.828 56.400 -0.001 0.000 0.801 76 E CB -0.261 29.412 29.700 -0.045 0.000 0.743 76 E HN 0.465 nan 8.360 nan 0.000 0.453 77 Y N 1.135 121.350 120.300 -0.141 0.000 2.128 77 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 77 Y C 2.467 178.360 175.900 -0.011 0.000 1.154 77 Y CA 2.279 60.296 58.100 -0.138 0.000 1.149 77 Y CB -0.202 38.094 38.460 -0.275 0.000 0.976 77 Y HN -0.006 nan 8.280 nan 0.000 0.505 78 R N 1.001 121.663 120.500 0.271 0.000 2.094 78 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 78 R C 2.109 178.436 176.300 0.044 0.000 1.137 78 R CA 2.729 58.939 56.100 0.184 0.000 0.943 78 R CB -1.476 28.953 30.300 0.215 0.000 0.850 78 R HN 0.441 nan 8.270 nan 0.000 0.433 79 V N -1.790 118.141 119.914 0.028 0.000 3.041 79 V HA 0.044 4.164 4.120 -0.000 0.000 0.260 79 V C 1.647 177.716 176.094 -0.042 0.000 1.105 79 V CA 1.710 64.011 62.300 0.001 0.000 1.125 79 V CB -0.562 31.267 31.823 0.010 0.000 0.730 79 V HN 0.589 nan 8.190 nan 0.000 0.479 80 T N -3.813 110.688 114.554 -0.089 0.000 3.018 80 T HA 0.152 4.502 4.350 -0.000 0.000 0.246 80 T C 1.759 176.349 174.700 -0.183 0.000 1.026 80 T CA 0.672 62.702 62.100 -0.116 0.000 1.081 80 T CB 0.198 69.000 68.868 -0.111 0.000 0.970 80 T HN 0.490 nan 8.240 nan 0.000 0.475 81 Q N 0.077 119.688 119.800 -0.315 0.000 2.431 81 Q HA 0.270 4.610 4.340 -0.000 0.000 0.244 81 Q C 2.232 178.013 176.000 -0.364 0.000 0.880 81 Q CA 0.345 55.883 55.803 -0.441 0.000 0.954 81 Q CB 0.674 28.901 28.738 -0.852 0.000 1.105 81 Q HN 0.357 nan 8.270 nan 0.000 0.558 82 V N 0.955 120.693 119.914 -0.294 0.000 2.341 82 V HA -0.062 4.058 4.120 -0.000 0.000 0.240 82 V C 0.360 176.456 176.094 0.003 0.000 1.035 82 V CA 0.974 63.209 62.300 -0.108 0.000 1.033 82 V CB -0.163 31.685 31.823 0.042 0.000 0.678 82 V HN 0.212 nan 8.190 nan 0.000 0.464 83 D N 0.311 120.722 120.400 0.017 0.000 2.414 83 D HA 0.485 5.125 4.640 -0.000 0.000 0.242 83 D C 0.335 176.648 176.300 0.022 0.000 1.129 83 D CA 1.421 55.450 54.000 0.048 0.000 0.885 83 D CB 1.067 41.888 40.800 0.035 0.000 1.198 83 D HN 0.464 nan 8.370 nan 0.000 0.437 90 D N 0.619 121.027 120.400 0.014 0.000 2.144 90 D HA 0.103 4.743 4.640 -0.000 0.000 0.200 90 D C 1.723 177.967 176.300 -0.093 0.000 0.978 90 D CA 1.730 55.705 54.000 -0.041 0.000 0.833 90 D CB -0.312 40.448 40.800 -0.067 0.000 0.961 90 D HN 0.518 nan 8.370 nan 0.000 0.470 91 I N 0.445 120.931 120.570 -0.139 0.000 2.617 91 I HA -0.070 4.100 4.170 -0.000 0.000 0.256 91 I C 2.145 178.121 176.117 -0.235 0.000 1.167 91 I CA 0.836 61.949 61.300 -0.312 0.000 1.469 91 I CB -1.271 36.349 38.000 -0.634 0.000 1.098 91 I HN 0.446 nan 8.210 nan 0.000 0.436 92 H N 0.104 119.113 119.070 -0.103 0.000 2.389 92 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 92 H C 2.351 177.642 175.328 -0.062 0.000 1.081 92 H CA 2.019 58.045 56.048 -0.036 0.000 1.345 92 H CB 0.051 29.867 29.762 0.091 0.000 1.393 92 H HN 0.293 nan 8.280 nan 0.000 0.520 93 T N 0.720 115.305 114.554 0.053 0.000 2.708 93 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 93 T C 2.197 176.868 174.700 -0.049 0.000 1.037 93 T CA 0.953 63.058 62.100 0.009 0.000 1.146 93 T CB -0.384 68.490 68.868 0.010 0.000 0.865 93 T HN 0.056 nan 8.240 nan 0.000 0.435 94 L N 0.813 121.979 121.223 -0.094 0.000 1.990 94 L HA 0.160 4.500 4.340 -0.000 0.000 0.213 94 L C 1.431 178.225 176.870 -0.126 0.000 1.072 94 L CA 1.505 56.289 54.840 -0.092 0.000 0.755 94 L CB -0.748 41.219 42.059 -0.152 0.000 0.889 94 L HN 0.377 nan 8.230 nan 0.000 0.432 98 L N 1.347 122.583 121.223 0.021 0.000 2.083 98 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 98 L C 2.004 178.870 176.870 -0.007 0.000 1.083 98 L CA 1.606 56.445 54.840 -0.003 0.000 0.752 98 L CB -0.129 41.887 42.059 -0.071 0.000 0.899 98 L HN 0.038 nan 8.230 nan 0.000 0.433 99 N N -0.492 118.200 118.700 -0.014 0.000 2.104 99 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 99 N C 1.824 177.356 175.510 0.037 0.000 1.024 99 N CA 1.977 55.049 53.050 0.037 0.000 0.853 99 N CB 0.024 38.588 38.487 0.128 0.000 1.008 99 N HN 0.228 nan 8.380 nan 0.000 0.424 100 S N -0.820 114.912 115.700 0.054 0.000 2.355 100 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 100 S C 1.687 176.306 174.600 0.031 0.000 1.031 100 S CA 0.971 59.198 58.200 0.045 0.000 0.993 100 S CB -0.778 62.459 63.200 0.061 0.000 0.859 100 S HN 0.516 nan 8.310 nan 0.000 0.453 101 Y N 2.278 122.550 120.300 -0.047 0.000 2.151 101 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 101 Y C 1.755 177.578 175.900 -0.129 0.000 1.166 101 Y CA 1.364 59.425 58.100 -0.065 0.000 1.163 101 Y CB -0.424 38.011 38.460 -0.041 0.000 0.974 101 Y HN 0.148 nan 8.280 nan 0.000 0.511 102 L N 0.838 121.937 121.223 -0.206 0.000 2.599 102 L HA -0.071 4.269 4.340 -0.000 0.000 0.230 102 L C 2.309 179.041 176.870 -0.230 0.000 1.141 102 L CA 0.928 55.585 54.840 -0.305 0.000 0.877 102 L CB -0.595 41.334 42.059 -0.218 0.000 1.009 102 L HN 0.419 nan 8.230 nan 0.000 0.447 103 E N 0.943 121.042 120.200 -0.169 0.000 2.171 103 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 103 E C 0.565 177.079 176.600 -0.143 0.000 0.997 103 E CA 1.792 58.123 56.400 -0.115 0.000 0.810 103 E CB -0.264 29.394 29.700 -0.071 0.000 0.738 103 E HN 0.623 nan 8.360 nan 0.000 0.467 104 D N 0.028 120.306 120.400 -0.203 0.000 2.462 104 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 104 D C -0.351 175.797 176.300 -0.254 0.000 1.173 104 D CA -0.344 53.537 54.000 -0.198 0.000 0.831 104 D CB 0.281 40.975 40.800 -0.176 0.000 1.001 104 D HN 0.022 nan 8.370 nan 0.000 0.499 105 K N -0.333 119.894 120.400 -0.289 0.000 2.469 105 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 105 K C -0.060 176.383 176.600 -0.262 0.000 0.939 105 K CA -0.874 55.223 56.287 -0.316 0.000 0.812 105 K CB 3.124 35.372 32.500 -0.421 0.000 1.301 105 K HN -0.252 nan 8.250 nan 0.000 0.433 106 V N 1.017 120.763 119.914 -0.280 0.000 2.575 106 V HA 0.020 4.139 4.120 -0.000 0.000 0.242 106 V C -0.096 175.755 176.094 -0.405 0.000 1.045 106 V CA 0.951 63.003 62.300 -0.412 0.000 1.065 106 V CB -0.125 31.346 31.823 -0.587 0.000 0.717 106 V HN 0.547 nan 8.190 nan 0.000 0.467 107 Y N -1.590 118.729 120.300 0.031 0.000 2.487 107 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 107 Y C 0.954 176.790 175.900 -0.108 0.000 1.076 107 Y CA -1.050 57.104 58.100 0.091 0.000 1.115 107 Y CB 1.207 39.735 38.460 0.114 0.000 1.235 107 Y HN -0.179 nan 8.280 nan 0.000 0.468 108 L N 0.662 121.875 121.223 -0.017 0.000 2.013 108 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 108 L C 2.019 178.704 176.870 -0.309 0.000 1.073 108 L CA 2.331 56.912 54.840 -0.432 0.000 0.753 108 L CB -0.398 41.261 42.059 -0.666 0.000 0.890 108 L HN 0.910 nan 8.230 nan 0.000 0.432 109 T N -4.351 110.143 114.554 -0.100 0.000 3.129 109 T HA 0.283 4.633 4.350 -0.000 0.000 0.251 109 T C 1.189 175.955 174.700 0.110 0.000 1.117 109 T CA 0.542 62.684 62.100 0.070 0.000 1.034 109 T CB 0.728 69.666 68.868 0.115 0.000 0.968 109 T HN 0.568 nan 8.240 nan 0.000 0.526 110 G N 0.368 109.168 108.800 0.001 0.000 2.697 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.200 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.200 110 G C 0.471 175.130 174.900 -0.401 0.000 1.106 110 G CA 0.147 45.117 45.100 -0.218 0.000 0.748 110 G HN 0.492 nan 8.290 nan 0.000 0.503 111 Y N 0.686 121.068 120.300 0.136 0.000 2.640 111 Y HA 0.429 4.979 4.550 -0.000 0.000 0.274 111 Y C 0.982 177.027 175.900 0.242 0.000 1.164 111 Y CA 0.229 58.424 58.100 0.159 0.000 1.189 111 Y CB 0.723 39.238 38.460 0.092 0.000 1.333 111 Y HN 0.162 nan 8.280 nan 0.000 0.494 112 N N -0.047 118.822 118.700 0.281 0.000 2.265 112 N HA 0.170 4.910 4.740 -0.000 0.000 0.300 112 N C -1.577 173.751 175.510 -0.303 0.000 1.148 112 N CA -0.662 52.395 53.050 0.012 0.000 0.772 112 N CB 1.863 40.392 38.487 0.071 0.000 1.434 112 N HN -0.056 nan 8.380 nan 0.000 0.481 113 F N 2.197 121.589 119.950 -0.930 0.000 2.543 113 F HA 0.153 4.680 4.527 -0.000 0.000 0.375 113 F C 0.756 176.375 175.800 -0.301 0.000 1.075 113 F CA 0.203 57.693 58.000 -0.850 0.000 1.225 113 F CB 0.152 38.624 39.000 -0.880 0.000 1.099 113 F HN 0.465 nan 8.300 nan 0.000 0.561 114 T N 3.258 117.323 114.554 -0.816 0.000 2.804 114 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 114 T C 0.491 174.745 174.700 -0.743 0.000 1.099 114 T CA -0.724 61.037 62.100 -0.565 0.000 1.011 114 T CB 1.011 69.733 68.868 -0.242 0.000 1.291 114 T HN 0.613 nan 8.240 nan 0.000 0.523 115 L N 1.223 122.192 121.223 -0.423 0.000 2.127 115 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 115 L C 2.718 179.454 176.870 -0.224 0.000 1.089 115 L CA 2.492 57.147 54.840 -0.308 0.000 0.757 115 L CB -1.365 40.593 42.059 -0.169 0.000 0.899 115 L HN 0.906 nan 8.230 nan 0.000 0.434 116 A N -0.790 121.935 122.820 -0.159 0.000 1.908 116 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 116 A C 2.016 179.573 177.584 -0.045 0.000 1.181 116 A CA 1.957 53.971 52.037 -0.038 0.000 0.627 116 A CB -0.791 18.240 19.000 0.051 0.000 0.818 116 A HN 0.598 nan 8.150 nan 0.000 0.445 117 D N -0.003 120.311 120.400 -0.142 0.000 2.117 117 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 117 D C 1.934 178.228 176.300 -0.009 0.000 0.987 117 D CA 1.580 55.615 54.000 0.057 0.000 0.829 117 D CB -0.265 40.512 40.800 -0.037 0.000 0.961 117 D HN 0.554 nan 8.370 nan 0.000 0.460 118 I N 1.065 121.472 120.570 -0.271 0.000 2.142 118 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 118 I C 2.595 178.488 176.117 -0.373 0.000 1.078 118 I CA 0.844 61.922 61.300 -0.369 0.000 1.343 118 I CB -0.245 37.527 38.000 -0.381 0.000 1.046 118 I HN -0.039 nan 8.210 nan 0.000 0.405 119 L N -0.160 120.976 121.223 -0.146 0.000 2.141 119 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 119 L C 2.558 179.523 176.870 0.158 0.000 1.094 119 L CA 0.793 55.645 54.840 0.020 0.000 0.763 119 L CB -0.455 41.650 42.059 0.076 0.000 0.908 119 L HN 0.293 nan 8.230 nan 0.000 0.437 120 L N -0.729 120.631 121.223 0.228 0.000 2.056 120 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 120 L C 2.499 179.684 176.870 0.525 0.000 1.078 120 L CA 1.648 56.720 54.840 0.386 0.000 0.749 120 L CB -0.718 41.561 42.059 0.366 0.000 0.901 120 L HN 0.191 nan 8.230 nan 0.000 0.433 121 Y N -0.991 119.493 120.300 0.306 0.000 2.097 121 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 121 Y C 2.295 178.370 175.900 0.291 0.000 1.152 121 Y CA 2.030 60.188 58.100 0.097 0.000 1.136 121 Y CB -0.743 37.469 38.460 -0.413 0.000 0.975 121 Y HN 0.252 nan 8.280 nan 0.000 0.498 122 Y N 0.271 120.531 120.300 -0.066 0.000 2.207 122 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 122 Y C 2.758 178.669 175.900 0.019 0.000 1.156 122 Y CA 0.847 58.860 58.100 -0.146 0.000 1.182 122 Y CB -1.388 37.047 38.460 -0.041 0.000 0.979 122 Y HN 0.264 nan 8.280 nan 0.000 0.521 123 G N -0.769 108.212 108.800 0.301 0.000 2.403 123 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 123 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 123 G C 1.651 176.772 174.900 0.368 0.000 1.154 123 G CA 0.458 45.732 45.100 0.290 0.000 0.784 123 G HN 0.374 nan 8.290 nan 0.000 0.538 124 L N -0.249 121.244 121.223 0.451 0.000 2.446 124 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 124 L C 2.453 179.575 176.870 0.421 0.000 1.116 124 L CA 0.222 55.389 54.840 0.544 0.000 0.844 124 L CB -0.434 41.964 42.059 0.566 0.000 0.970 124 L HN 0.295 nan 8.230 nan 0.000 0.457 125 H N 1.493 120.734 119.070 0.285 0.000 2.357 125 H HA -0.278 4.278 4.556 -0.000 0.000 0.296 125 H C 2.302 177.647 175.328 0.027 0.000 1.108 125 H CA 2.194 58.369 56.048 0.212 0.000 1.273 125 H CB 0.157 29.919 29.762 0.001 0.000 1.367 125 H HN 0.210 nan 8.280 nan 0.000 0.498 126 R N -0.743 119.756 120.500 -0.002 0.000 2.113 126 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 126 R C 2.450 178.499 176.300 -0.418 0.000 1.142 126 R CA 2.528 58.450 56.100 -0.296 0.000 0.953 126 R CB -0.311 29.592 30.300 -0.661 0.000 0.860 126 R HN 0.258 nan 8.270 nan 0.000 0.438 127 F N -0.532 119.408 119.950 -0.017 0.000 2.270 127 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 127 F C 2.034 177.762 175.800 -0.119 0.000 1.087 127 F CA 0.281 58.254 58.000 -0.045 0.000 1.365 127 F CB -0.161 38.823 39.000 -0.028 0.000 1.056 127 F HN -0.023 nan 8.300 nan 0.000 0.506 128 I N 0.597 121.132 120.570 -0.058 0.000 2.353 128 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 128 I C 2.693 178.637 176.117 -0.288 0.000 1.119 128 I CA 1.187 62.326 61.300 -0.269 0.000 1.417 128 I CB -1.563 35.957 38.000 -0.800 0.000 1.078 128 I HN 0.133 nan 8.210 nan 0.000 0.421 129 V N -0.682 119.030 119.914 -0.336 0.000 2.546 129 V HA -0.210 3.910 4.120 -0.000 0.000 0.254 129 V C 1.616 177.624 176.094 -0.143 0.000 1.076 129 V CA 2.052 64.192 62.300 -0.266 0.000 1.087 129 V CB -0.832 30.830 31.823 -0.268 0.000 0.674 129 V HN 0.232 nan 8.190 nan 0.000 0.470 130 D N 0.013 120.360 120.400 -0.087 0.000 2.349 130 D HA 0.297 4.936 4.640 -0.000 0.000 0.214 130 D C 0.792 177.103 176.300 0.018 0.000 1.063 130 D CA 0.062 54.050 54.000 -0.020 0.000 0.847 130 D CB 0.042 40.852 40.800 0.017 0.000 0.933 130 D HN 0.447 nan 8.370 nan 0.000 0.513 131 L N 1.638 122.866 121.223 0.008 0.000 2.453 131 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 131 L C 1.472 178.353 176.870 0.017 0.000 1.182 131 L CA -0.142 54.729 54.840 0.051 0.000 0.858 131 L CB 0.446 42.542 42.059 0.062 0.000 1.120 131 L HN 0.000 nan 8.230 nan 0.000 0.474 132 T N -0.562 114.017 114.554 0.042 0.000 2.726 132 T HA 0.118 4.468 4.350 -0.000 0.000 0.294 132 T C 1.255 175.955 174.700 0.001 0.000 1.013 132 T CA -0.824 61.284 62.100 0.014 0.000 0.996 132 T CB 1.096 69.977 68.868 0.022 0.000 1.016 132 T HN 0.269 nan 8.240 nan 0.000 0.529 133 V N 1.181 121.090 119.914 -0.008 0.000 2.427 133 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 133 V C 3.045 179.138 176.094 -0.002 0.000 1.051 133 V CA 1.932 64.228 62.300 -0.007 0.000 1.048 133 V CB -0.953 30.867 31.823 -0.006 0.000 0.666 133 V HN 0.939 nan 8.190 nan 0.000 0.456 134 Q N 0.179 119.973 119.800 -0.010 0.000 2.119 134 Q HA -0.232 4.108 4.340 -0.000 0.000 0.201 134 Q C 2.158 178.119 176.000 -0.065 0.000 0.972 134 Q CA 1.872 57.658 55.803 -0.027 0.000 0.847 134 Q CB -0.014 28.709 28.738 -0.025 0.000 0.903 134 Q HN 0.737 nan 8.270 nan 0.000 0.433 135 E N 0.264 120.434 120.200 -0.050 0.000 2.077 135 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 135 E C 2.091 178.626 176.600 -0.109 0.000 0.989 135 E CA 1.031 57.365 56.400 -0.111 0.000 0.800 135 E CB 0.088 29.831 29.700 0.073 0.000 0.746 135 E HN 0.271 nan 8.360 nan 0.000 0.452 136 K N 0.753 121.170 120.400 0.027 0.000 2.147 136 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 136 K C 1.929 178.587 176.600 0.097 0.000 1.049 136 K CA 1.194 57.559 56.287 0.130 0.000 0.936 136 K CB -0.009 32.588 32.500 0.161 0.000 0.722 136 K HN 0.199 nan 8.250 nan 0.000 0.446 137 E N 0.672 120.885 120.200 0.022 0.000 2.216 137 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 137 E C 1.905 178.474 176.600 -0.053 0.000 0.988 137 E CA 0.578 56.984 56.400 0.010 0.000 0.834 137 E CB 0.082 29.787 29.700 0.008 0.000 0.772 137 E HN 0.215 nan 8.360 nan 0.000 0.479 138 K N 0.699 120.988 120.400 -0.185 0.000 2.057 138 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 138 K C 0.126 176.580 176.600 -0.245 0.000 1.049 138 K CA 0.989 57.087 56.287 -0.315 0.000 0.931 138 K CB 0.113 32.248 32.500 -0.608 0.000 0.714 138 K HN 0.063 nan 8.250 nan 0.000 0.440 139 Y N 1.387 121.725 120.300 0.063 0.000 2.850 139 Y HA 0.198 4.748 4.550 -0.000 0.000 0.360 139 Y C 0.809 176.750 175.900 0.070 0.000 1.174 139 Y CA -0.527 57.608 58.100 0.058 0.000 1.373 139 Y CB -0.070 38.421 38.460 0.052 0.000 1.487 139 Y HN -0.018 nan 8.280 nan 0.000 0.553 140 L N 0.047 121.363 121.223 0.156 0.000 2.083 140 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 140 L C 1.620 178.551 176.870 0.103 0.000 1.083 140 L CA 1.224 56.130 54.840 0.110 0.000 0.752 140 L CB -0.098 41.999 42.059 0.063 0.000 0.899 140 L HN 0.475 nan 8.230 nan 0.000 0.433 141 N N -0.433 118.328 118.700 0.100 0.000 2.216 141 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 141 N C 1.902 177.489 175.510 0.128 0.000 1.017 141 N CA 1.078 54.169 53.050 0.068 0.000 0.861 141 N CB -0.316 38.184 38.487 0.022 0.000 0.986 141 N HN 0.138 nan 8.380 nan 0.000 0.428 142 V N 1.166 121.181 119.914 0.168 0.000 2.307 142 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 142 V C 2.282 178.578 176.094 0.337 0.000 1.045 142 V CA 1.530 63.989 62.300 0.265 0.000 1.024 142 V CB -0.730 31.208 31.823 0.192 0.000 0.651 142 V HN 0.242 nan 8.190 nan 0.000 0.449 143 S N -0.436 115.390 115.700 0.211 0.000 2.370 143 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 143 S C 2.149 176.591 174.600 -0.263 0.000 1.033 143 S CA 1.513 59.720 58.200 0.012 0.000 1.011 143 S CB -0.414 62.891 63.200 0.175 0.000 0.852 143 S HN 0.459 nan 8.310 nan 0.000 0.457 144 R N -0.157 120.308 120.500 -0.058 0.000 2.073 144 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 144 R C 2.160 178.458 176.300 -0.004 0.000 1.134 144 R CA 1.763 57.822 56.100 -0.069 0.000 0.952 144 R CB -0.606 29.682 30.300 -0.020 0.000 0.850 144 R HN 0.605 nan 8.270 nan 0.000 0.433 145 W N 0.445 121.701 121.300 -0.074 0.000 2.355 145 W HA -0.226 4.433 4.660 -0.000 0.000 0.309 145 W C 1.901 178.441 176.519 0.035 0.000 1.206 145 W CA 1.527 58.854 57.345 -0.030 0.000 1.284 145 W CB -0.840 28.602 29.460 -0.029 0.000 1.145 145 W HN 0.086 nan 8.180 nan 0.000 0.502 146 F N 0.607 120.415 119.950 -0.237 0.000 2.134 146 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 146 F C 2.594 178.146 175.800 -0.413 0.000 1.097 146 F CA 2.317 60.041 58.000 -0.460 0.000 1.264 146 F CB -1.084 37.936 39.000 0.034 0.000 1.001 146 F HN 0.030 nan 8.300 nan 0.000 0.479 147 C N -0.008 119.114 119.300 -0.298 0.000 2.425 147 C HA -0.218 4.241 4.460 -0.000 0.000 0.277 147 C C 2.824 177.773 174.990 -0.068 0.000 1.280 147 C CA 1.777 60.672 59.018 -0.204 0.000 1.744 147 C CB -1.543 25.973 27.740 -0.374 0.000 1.989 147 C HN 0.698 nan 8.230 nan 0.000 0.491 148 H N 0.297 119.225 119.070 -0.237 0.000 2.357 148 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 148 H C 1.927 177.095 175.328 -0.267 0.000 1.082 148 H CA 2.192 58.134 56.048 -0.178 0.000 1.342 148 H CB -0.162 29.485 29.762 -0.191 0.000 1.389 148 H HN 0.339 nan 8.280 nan 0.000 0.511 149 I N 1.202 121.379 120.570 -0.655 0.000 2.353 149 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 149 I C 2.474 177.991 176.117 -1.001 0.000 1.119 149 I CA 1.459 62.246 61.300 -0.856 0.000 1.417 149 I CB -1.460 35.855 38.000 -1.142 0.000 1.078 149 I HN 0.569 nan 8.210 nan 0.000 0.421 150 Q N 0.316 119.475 119.800 -1.068 0.000 2.226 150 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 150 Q C 1.603 177.247 176.000 -0.593 0.000 0.975 150 Q CA 1.585 56.864 55.803 -0.873 0.000 0.866 150 Q CB -0.277 28.180 28.738 -0.468 0.000 0.915 150 Q HN 0.519 nan 8.270 nan 0.000 0.440 151 H N -1.276 117.630 119.070 -0.273 0.000 2.575 151 H HA 0.072 4.628 4.556 -0.000 0.000 0.267 151 H C -0.434 174.756 175.328 -0.229 0.000 0.966 151 H CA -0.154 55.786 56.048 -0.181 0.000 1.165 151 H CB 0.011 29.701 29.762 -0.120 0.000 1.433 151 H HN 0.275 nan 8.280 nan 0.000 0.544 152 Y N 3.232 123.305 120.300 -0.378 0.000 2.526 152 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 152 Y C -1.975 173.738 175.900 -0.312 0.000 1.156 152 Y CA -2.135 55.699 58.100 -0.445 0.000 1.419 152 Y CB 0.634 38.697 38.460 -0.661 0.000 1.250 152 Y HN -0.047 nan 8.280 nan 0.000 0.540 153 P HA 0.039 nan 4.420 nan 0.000 0.256 153 P C 0.336 177.593 177.300 -0.072 0.000 1.173 153 P CA 1.907 64.866 63.100 -0.235 0.000 0.768 153 P CB 0.141 31.653 31.700 -0.313 0.000 0.758 154 G N 3.349 112.133 108.800 -0.026 0.000 2.143 154 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 154 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 154 G C 0.752 175.700 174.900 0.079 0.000 0.981 154 G CA -0.107 45.011 45.100 0.031 0.000 0.665 154 G HN 0.441 nan 8.290 nan 0.000 0.528 155 I N 0.005 120.615 120.570 0.066 0.000 2.628 155 I HA 0.144 4.314 4.170 -0.000 0.000 0.255 155 I C 2.551 178.802 176.117 0.223 0.000 1.119 155 I CA 1.411 62.789 61.300 0.130 0.000 1.448 155 I CB -0.925 37.074 38.000 -0.002 0.000 1.133 155 I HN 0.354 nan 8.210 nan 0.000 0.438 156 R N 0.743 121.304 120.500 0.103 0.000 2.090 156 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 156 R C 1.222 177.537 176.300 0.026 0.000 1.110 156 R CA 0.795 56.987 56.100 0.154 0.000 0.973 156 R CB 0.260 30.592 30.300 0.052 0.000 0.869 156 R HN 0.306 nan 8.270 nan 0.000 0.440 157 Q N -0.086 119.728 119.800 0.023 0.000 2.174 157 Q HA -0.323 4.017 4.340 -0.000 0.000 0.427 157 Q C 1.377 177.366 176.000 -0.018 0.000 0.692 157 Q CA 2.471 58.279 55.803 0.008 0.000 0.909 157 Q CB -1.673 27.066 28.738 0.001 0.000 3.026 157 Q HN 0.826 nan 8.270 nan 0.000 0.891 158 H N 1.224 120.282 119.070 -0.020 0.000 2.539 158 H HA 0.332 4.888 4.556 -0.000 0.000 0.267 158 H C 0.866 176.166 175.328 -0.046 0.000 0.982 158 H CA -0.117 55.914 56.048 -0.029 0.000 1.146 158 H CB -0.109 29.627 29.762 -0.043 0.000 1.382 158 H HN 0.204 nan 8.280 nan 0.000 0.577 159 L N 3.150 124.142 121.223 -0.386 0.000 2.485 159 L HA -0.004 4.336 4.340 -0.000 0.000 0.275 159 L C 0.873 177.747 176.870 0.007 0.000 1.207 159 L CA -0.200 54.454 54.840 -0.309 0.000 0.855 159 L CB 0.688 42.419 42.059 -0.547 0.000 1.114 159 L HN 0.285 nan 8.230 nan 0.000 0.485 160 S N 1.574 117.364 115.700 0.150 0.000 2.558 160 S HA 0.091 4.561 4.470 -0.000 0.000 0.288 160 S C 0.185 174.961 174.600 0.293 0.000 1.318 160 S CA -0.909 57.422 58.200 0.218 0.000 1.056 160 S CB 0.772 64.098 63.200 0.211 0.000 0.853 160 S HN 0.543 nan 8.310 nan 0.000 0.505 161 S N 1.719 117.529 115.700 0.184 0.000 2.565 161 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 161 S C 0.043 174.731 174.600 0.146 0.000 1.326 161 S CA -0.785 57.523 58.200 0.181 0.000 1.045 161 S CB 0.624 63.898 63.200 0.123 0.000 0.918 161 S HN 0.629 nan 8.310 nan 0.000 0.505 162 V N 3.598 123.618 119.914 0.176 0.000 2.539 162 V HA 0.257 4.376 4.120 -0.000 0.000 0.292 162 V C 0.093 176.027 176.094 -0.267 0.000 1.045 162 V CA -0.735 61.493 62.300 -0.120 0.000 0.945 162 V CB 1.641 33.327 31.823 -0.230 0.000 0.993 162 V HN 0.647 nan 8.190 nan 0.000 0.464 163 V N 5.572 125.273 119.914 -0.356 0.000 2.427 163 V HA 0.311 4.431 4.120 -0.000 0.000 0.268 163 V C -0.486 175.346 176.094 -0.437 0.000 1.046 163 V CA 0.200 62.365 62.300 -0.226 0.000 0.970 163 V CB -0.155 31.600 31.823 -0.114 0.000 1.001 163 V HN 0.620 nan 8.190 nan 0.000 0.476 164 F N 5.291 125.311 119.950 0.117 0.000 2.507 164 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 164 F C -0.074 175.777 175.800 0.084 0.000 1.136 164 F CA -0.963 57.099 58.000 0.103 0.000 0.930 164 F CB 1.506 40.589 39.000 0.138 0.000 1.166 164 F HN 0.179 nan 8.300 nan 0.000 0.436 165 I N 3.361 124.060 120.570 0.215 0.000 2.342 165 I HA 0.264 4.433 4.170 -0.000 0.000 0.291 165 I C -0.097 176.098 176.117 0.130 0.000 1.010 165 I CA -1.021 60.360 61.300 0.136 0.000 1.308 165 I CB 1.199 39.248 38.000 0.083 0.000 1.400 165 I HN 0.531 nan 8.210 nan 0.000 0.488 166 K N 5.183 125.641 120.400 0.097 0.000 2.213 166 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 166 K C -0.195 176.431 176.600 0.044 0.000 1.002 166 K CA -0.812 55.515 56.287 0.067 0.000 0.868 166 K CB 0.875 33.406 32.500 0.050 0.000 1.093 166 K HN 0.390 nan 8.250 nan 0.000 0.454 167 N N 3.084 121.806 118.700 0.036 0.000 2.138 167 N HA -0.162 4.578 4.740 -0.000 0.000 0.271 167 N C -0.366 175.154 175.510 0.017 0.000 1.272 167 N CA 0.776 53.840 53.050 0.024 0.000 0.819 167 N CB 0.122 38.619 38.487 0.017 0.000 1.052 167 N HN 0.537 nan 8.380 nan 0.000 0.479 168 R N 0.667 121.176 120.500 0.015 0.000 3.264 168 R HA -0.201 4.139 4.340 -0.000 0.000 0.251 168 R C 0.105 176.410 176.300 0.008 0.000 0.971 168 R CA 0.305 56.411 56.100 0.009 0.000 0.658 168 R CB -1.579 28.725 30.300 0.006 0.000 1.095 168 R HN 0.579 nan 8.270 nan 0.000 0.443 169 L N -1.443 119.786 121.223 0.011 0.000 3.520 169 L HA 0.324 4.664 4.340 -0.000 0.000 0.323 169 L C -0.049 176.828 176.870 0.011 0.000 1.246 169 L CA 0.245 55.090 54.840 0.009 0.000 1.085 169 L CB 1.153 43.219 42.059 0.011 0.000 1.477 169 L HN 0.448 nan 8.230 nan 0.000 0.624 170 Y N 0.000 120.308 120.300 0.013 0.000 2.660 170 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 170 Y CA 0.000 nan 58.100 nan 0.000 1.940 170 Y CB 0.000 nan 38.460 nan 0.000 1.050 170 Y HN 0.000 nan 8.280 nan 0.000 0.758