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 3kzy_1_B DATA FIRST_RESID 4 DATA SEQUENCE DCEMKRTTLD SPLGKLELSG CEQGLHEIIF LGXXXXXXXX XXXXXXAAVL DATA SEQUENCE GGPEPLMQAT AWLNAYFHQP EAIEEFPVPA LHHPVFQQES FTRQVLWKLL DATA SEQUENCE KVVKFGEVIS YSHLAALAGN PAATAAVKTA LSGNPVPILI PCHRVVQGDL DATA SEQUENCE DVGGYEGGLA VKEWLLAHEG HRLGKR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.330 176.300 0.050 0.000 2.045 4 D CA 0.000 54.018 54.000 0.030 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 C N 0.969 120.305 119.300 0.060 0.000 2.463 5 C HA 0.493 4.953 4.460 -0.000 0.000 0.380 5 C C 0.174 175.169 174.990 0.008 0.000 1.264 5 C CA -0.244 58.818 59.018 0.074 0.000 2.161 5 C CB 0.428 28.245 27.740 0.128 0.000 2.515 5 C HN 0.378 nan 8.230 nan 0.000 0.565 6 E N 3.649 123.853 120.200 0.007 0.000 2.003 6 E HA 0.156 4.505 4.350 -0.000 0.000 0.279 6 E C 0.040 176.617 176.600 -0.039 0.000 1.132 6 E CA -0.356 56.035 56.400 -0.015 0.000 0.888 6 E CB 0.259 29.956 29.700 -0.006 0.000 1.056 6 E HN 0.502 nan 8.360 nan 0.000 0.399 7 M N 2.916 122.477 119.600 -0.066 0.000 2.114 7 M HA 0.357 4.837 4.480 -0.000 0.000 0.293 7 M C 0.068 176.336 176.300 -0.053 0.000 1.201 7 M CA 0.267 55.507 55.300 -0.099 0.000 1.107 7 M CB 0.579 33.104 32.600 -0.126 0.000 1.405 7 M HN 0.360 nan 8.290 nan 0.000 0.486 8 K N 0.365 120.736 120.400 -0.048 0.000 2.578 8 K HA 0.476 4.796 4.320 -0.000 0.000 0.269 8 K C -1.783 174.810 176.600 -0.012 0.000 0.941 8 K CA -0.569 55.706 56.287 -0.019 0.000 0.847 8 K CB 2.939 35.436 32.500 -0.005 0.000 1.397 8 K HN 0.750 nan 8.250 nan 0.000 0.422 9 R N 1.706 122.206 120.500 -0.001 0.000 2.621 9 R HA 0.527 4.867 4.340 -0.000 0.000 0.284 9 R C -1.372 174.937 176.300 0.015 0.000 0.998 9 R CA -0.272 55.831 56.100 0.006 0.000 0.895 9 R CB 2.192 32.492 30.300 0.001 0.000 1.195 9 R HN 0.688 nan 8.270 nan 0.000 0.450 10 T N 1.037 115.604 114.554 0.021 0.000 2.887 10 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 10 T C -0.985 173.730 174.700 0.025 0.000 1.087 10 T CA -0.639 61.477 62.100 0.026 0.000 1.009 10 T CB 2.030 70.920 68.868 0.037 0.000 1.203 10 T HN 0.501 nan 8.240 nan 0.000 0.518 11 T N 1.713 116.283 114.554 0.026 0.000 2.900 11 T HA 0.743 5.092 4.350 -0.000 0.000 0.295 11 T C -1.581 173.137 174.700 0.031 0.000 1.044 11 T CA -0.619 61.495 62.100 0.024 0.000 0.995 11 T CB 1.671 70.550 68.868 0.018 0.000 1.072 11 T HN 0.458 nan 8.240 nan 0.000 0.473 12 L N 1.870 123.112 121.223 0.031 0.000 2.455 12 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 12 L C -1.466 175.418 176.870 0.025 0.000 0.968 12 L CA -0.515 54.350 54.840 0.042 0.000 0.827 12 L CB 2.088 44.189 42.059 0.070 0.000 1.317 12 L HN 0.488 nan 8.230 nan 0.000 0.407 13 D N 2.084 122.496 120.400 0.020 0.000 2.283 13 D HA 0.692 5.332 4.640 -0.000 0.000 0.248 13 D C -0.518 175.758 176.300 -0.040 0.000 1.072 13 D CA 0.369 54.362 54.000 -0.011 0.000 0.929 13 D CB 1.760 42.555 40.800 -0.008 0.000 1.182 13 D HN 0.691 nan 8.370 nan 0.000 0.433 14 S N -0.144 115.472 115.700 -0.140 0.000 2.595 14 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 14 S C -2.713 171.615 174.600 -0.453 0.000 1.145 14 S CA -0.983 56.982 58.200 -0.391 0.000 0.825 14 S CB 1.761 64.683 63.200 -0.463 0.000 1.107 14 S HN 0.001 nan 8.310 nan 0.000 0.461 15 P HA 0.219 nan 4.420 nan 0.000 0.234 15 P C 0.514 177.440 177.300 -0.623 0.000 1.167 15 P CA 0.590 63.362 63.100 -0.548 0.000 0.763 15 P CB -0.087 31.301 31.700 -0.519 0.000 0.835 16 L N -2.092 118.803 121.223 -0.547 0.000 2.818 16 L HA 0.404 4.743 4.340 -0.000 0.000 0.243 16 L C 1.055 177.854 176.870 -0.118 0.000 1.185 16 L CA -0.208 54.434 54.840 -0.330 0.000 0.988 16 L CB -0.473 41.539 42.059 -0.079 0.000 1.292 16 L HN 0.069 nan 8.230 nan 0.000 0.519 17 G N 0.551 109.265 108.800 -0.143 0.000 2.610 17 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.304 17 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.304 17 G C -0.586 174.302 174.900 -0.020 0.000 1.309 17 G CA -0.856 44.209 45.100 -0.058 0.000 0.906 17 G HN 0.098 nan 8.290 nan 0.000 0.521 18 K N -0.302 120.102 120.400 0.006 0.000 2.326 18 K HA 0.505 4.825 4.320 -0.000 0.000 0.275 18 K C 0.136 176.752 176.600 0.027 0.000 1.018 18 K CA 0.038 56.331 56.287 0.010 0.000 0.962 18 K CB 0.464 32.970 32.500 0.011 0.000 0.953 18 K HN 0.412 nan 8.250 nan 0.000 0.475 19 L N 2.164 123.389 121.223 0.003 0.000 2.346 19 L HA 0.391 4.730 4.340 -0.000 0.000 0.276 19 L C -0.219 176.642 176.870 -0.015 0.000 1.006 19 L CA -0.724 54.095 54.840 -0.035 0.000 0.817 19 L CB 1.760 43.784 42.059 -0.058 0.000 1.272 19 L HN 0.634 nan 8.230 nan 0.000 0.421 20 E N 2.753 122.939 120.200 -0.023 0.000 2.166 20 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 20 E C -1.611 174.986 176.600 -0.004 0.000 0.941 20 E CA -0.768 55.631 56.400 -0.002 0.000 0.784 20 E CB 1.394 31.098 29.700 0.007 0.000 1.115 20 E HN 0.315 nan 8.360 nan 0.000 0.399 21 L N 3.075 124.308 121.223 0.016 0.000 2.322 21 L HA 0.429 4.768 4.340 -0.000 0.000 0.281 21 L C -0.662 176.231 176.870 0.038 0.000 1.014 21 L CA -0.447 54.411 54.840 0.030 0.000 0.815 21 L CB 1.838 43.923 42.059 0.042 0.000 1.247 21 L HN 0.438 nan 8.230 nan 0.000 0.421 22 S N 1.116 116.850 115.700 0.056 0.000 2.500 22 S HA 0.960 5.430 4.470 -0.000 0.000 0.301 22 S C -0.070 174.578 174.600 0.081 0.000 1.092 22 S CA -0.709 57.518 58.200 0.044 0.000 1.030 22 S CB 1.959 65.180 63.200 0.035 0.000 1.031 22 S HN 0.880 nan 8.310 nan 0.000 0.483 23 G N 0.136 108.950 108.800 0.023 0.000 2.673 23 G HA2 0.611 4.571 3.960 -0.000 0.000 0.292 23 G HA3 0.611 4.571 3.960 -0.000 0.000 0.292 23 G C -0.668 174.230 174.900 -0.003 0.000 1.450 23 G CA -0.443 44.708 45.100 0.084 0.000 0.837 23 G HN 1.100 nan 8.290 nan 0.000 0.505 24 C N -0.344 119.003 119.300 0.078 0.000 2.967 24 C HA 0.817 5.277 4.460 -0.000 0.000 0.372 24 C C 1.684 176.699 174.990 0.041 0.000 1.455 24 C CA -0.054 58.985 59.018 0.035 0.000 1.638 24 C CB 1.409 29.192 27.740 0.073 0.000 2.096 24 C HN 1.043 nan 8.230 nan 0.000 0.466 25 E N 0.064 120.265 120.200 0.003 0.000 2.268 25 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 25 E C 1.727 178.298 176.600 -0.048 0.000 0.995 25 E CA 1.562 57.953 56.400 -0.015 0.000 0.836 25 E CB -0.176 29.511 29.700 -0.022 0.000 0.763 25 E HN 0.772 nan 8.360 nan 0.000 0.491 26 Q N -0.165 119.568 119.800 -0.112 0.000 2.392 26 Q HA 0.253 4.592 4.340 -0.000 0.000 0.203 26 Q C 0.228 176.167 176.000 -0.101 0.000 0.917 26 Q CA 0.404 56.067 55.803 -0.233 0.000 0.939 26 Q CB 1.343 29.669 28.738 -0.688 0.000 1.063 26 Q HN 0.320 nan 8.270 nan 0.000 0.516 27 G N 0.448 109.281 108.800 0.054 0.000 2.336 27 G HA2 0.136 4.096 3.960 -0.000 0.000 0.300 27 G HA3 0.136 4.096 3.960 -0.000 0.000 0.300 27 G C -2.104 172.939 174.900 0.239 0.000 1.375 27 G CA -1.112 44.068 45.100 0.132 0.000 0.885 27 G HN 0.035 nan 8.290 nan 0.000 0.599 28 L N 0.561 121.884 121.223 0.168 0.000 2.456 28 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 28 L C 1.328 178.371 176.870 0.288 0.000 1.189 28 L CA 0.232 55.188 54.840 0.193 0.000 0.846 28 L CB 0.315 42.423 42.059 0.082 0.000 1.111 28 L HN 0.746 nan 8.230 nan 0.000 0.475 29 H N 2.607 121.766 119.070 0.148 0.000 2.393 29 H HA 0.314 4.869 4.556 -0.001 0.000 0.307 29 H C -0.262 175.203 175.328 0.228 0.000 1.038 29 H CA 0.214 56.392 56.048 0.217 0.000 1.351 29 H CB 0.880 30.731 29.762 0.148 0.000 1.464 29 H HN 0.604 nan 8.280 nan 0.000 0.575 30 E N 0.889 121.247 120.200 0.264 0.000 2.331 30 E HA 0.422 4.771 4.350 -0.000 0.000 0.275 30 E C -1.238 175.400 176.600 0.063 0.000 0.895 30 E CA -0.407 56.084 56.400 0.152 0.000 0.753 30 E CB 3.326 33.116 29.700 0.150 0.000 1.216 30 E HN 0.099 nan 8.360 nan 0.000 0.434 31 I N 3.612 124.180 120.570 -0.004 0.000 2.382 31 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 31 I C -0.650 175.378 176.117 -0.148 0.000 1.002 31 I CA -0.504 60.745 61.300 -0.084 0.000 1.135 31 I CB 1.106 39.028 38.000 -0.130 0.000 1.288 31 I HN 0.303 nan 8.210 nan 0.000 0.448 32 I N 5.845 126.331 120.570 -0.141 0.000 2.436 32 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 32 I C -0.758 175.280 176.117 -0.132 0.000 1.010 32 I CA -0.601 60.641 61.300 -0.097 0.000 1.098 32 I CB 1.689 39.687 38.000 -0.003 0.000 1.266 32 I HN 0.315 nan 8.210 nan 0.000 0.434 33 F N 6.246 126.211 119.950 0.026 0.000 2.462 33 F HA 0.201 4.728 4.527 0.000 0.000 0.360 33 F C 1.157 176.961 175.800 0.005 0.000 1.134 33 F CA -0.090 57.920 58.000 0.017 0.000 1.148 33 F CB 0.350 39.360 39.000 0.018 0.000 1.147 33 F HN 0.425 nan 8.300 nan 0.000 0.550 34 L N 2.649 123.961 121.223 0.148 0.000 2.072 34 L HA 0.202 4.541 4.340 -0.000 0.000 0.205 34 L C 1.391 178.307 176.870 0.077 0.000 1.079 34 L CA 0.942 55.834 54.840 0.087 0.000 0.752 34 L CB -0.606 41.482 42.059 0.048 0.000 0.906 34 L HN 0.836 nan 8.230 nan 0.000 0.436 51 A N -0.593 122.244 122.820 0.029 0.000 2.322 51 A HA 0.710 5.029 4.320 -0.000 0.000 0.327 51 A C -0.545 177.059 177.584 0.033 0.000 1.134 51 A CA -0.359 51.696 52.037 0.029 0.000 0.831 51 A CB 1.026 20.044 19.000 0.031 0.000 1.288 51 A HN 1.643 nan 8.150 nan 0.000 0.472 52 V N 2.483 122.416 119.914 0.030 0.000 2.387 52 V HA 0.148 4.268 4.120 -0.000 0.000 0.260 52 V C 0.278 176.397 176.094 0.041 0.000 1.054 52 V CA 0.095 62.414 62.300 0.032 0.000 0.967 52 V CB -0.380 31.457 31.823 0.024 0.000 1.036 52 V HN 0.640 nan 8.190 nan 0.000 0.481 53 L N 4.239 125.493 121.223 0.051 0.000 2.452 53 L HA 0.570 4.910 4.340 -0.000 0.000 0.267 53 L C 1.397 178.301 176.870 0.056 0.000 1.188 53 L CA 0.929 55.809 54.840 0.067 0.000 0.821 53 L CB 0.589 42.702 42.059 0.090 0.000 1.102 53 L HN 0.873 nan 8.230 nan 0.000 0.470 54 G N 1.129 109.964 108.800 0.059 0.000 2.296 54 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.188 54 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.188 54 G C 0.287 175.203 174.900 0.026 0.000 1.000 54 G CA -0.302 44.820 45.100 0.037 0.000 0.672 54 G HN 0.993 nan 8.290 nan 0.000 0.483 55 G N 0.114 108.932 108.800 0.031 0.000 2.568 55 G HA2 0.626 4.586 3.960 -0.000 0.000 0.293 55 G HA3 0.626 4.586 3.960 -0.000 0.000 0.293 55 G C -0.882 174.034 174.900 0.027 0.000 1.347 55 G CA -0.210 44.903 45.100 0.023 0.000 1.039 55 G HN 0.065 nan 8.290 nan 0.000 0.523 56 P HA 0.114 nan 4.420 nan 0.000 0.249 56 P C 0.369 177.684 177.300 0.024 0.000 1.229 56 P CA -0.002 63.109 63.100 0.019 0.000 0.788 56 P CB 0.315 32.020 31.700 0.009 0.000 1.072 57 E N 1.322 121.539 120.200 0.029 0.000 2.493 57 E HA -0.033 4.317 4.350 -0.000 0.000 0.255 57 E C -1.403 175.224 176.600 0.044 0.000 0.999 57 E CA -1.495 54.924 56.400 0.032 0.000 0.934 57 E CB 0.660 30.379 29.700 0.033 0.000 0.940 57 E HN 0.062 nan 8.360 nan 0.000 0.473 58 P HA -0.228 nan 4.420 nan 0.000 0.215 58 P C 1.291 178.628 177.300 0.063 0.000 1.163 58 P CA 0.814 63.943 63.100 0.048 0.000 0.894 58 P CB 0.134 31.866 31.700 0.054 0.000 0.791 59 L N -2.144 119.117 121.223 0.063 0.000 2.131 59 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 59 L C 2.207 179.124 176.870 0.078 0.000 1.092 59 L CA 1.894 56.774 54.840 0.067 0.000 0.759 59 L CB -0.988 41.105 42.059 0.055 0.000 0.903 59 L HN -0.060 nan 8.230 nan 0.000 0.435 60 M N -1.657 117.988 119.600 0.076 0.000 2.160 60 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 60 M C 2.181 178.556 176.300 0.124 0.000 1.073 60 M CA 1.365 56.719 55.300 0.089 0.000 1.142 60 M CB -1.110 31.534 32.600 0.072 0.000 1.358 60 M HN 0.314 nan 8.290 nan 0.000 0.422 61 Q N -0.062 119.810 119.800 0.120 0.000 2.135 61 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 61 Q C 2.126 178.257 176.000 0.219 0.000 0.981 61 Q CA 1.821 57.724 55.803 0.166 0.000 0.856 61 Q CB -0.317 28.495 28.738 0.123 0.000 0.902 61 Q HN 0.562 nan 8.270 nan 0.000 0.425 62 A N 0.443 123.356 122.820 0.156 0.000 1.930 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 62 A C 2.238 179.955 177.584 0.223 0.000 1.175 62 A CA 1.706 53.839 52.037 0.161 0.000 0.627 62 A CB -0.729 18.319 19.000 0.080 0.000 0.815 62 A HN 0.306 nan 8.150 nan 0.000 0.443 63 T N 0.450 115.112 114.554 0.180 0.000 2.708 63 T HA -0.056 4.293 4.350 -0.000 0.000 0.266 63 T C 2.232 177.059 174.700 0.213 0.000 1.037 63 T CA 1.675 63.882 62.100 0.178 0.000 1.146 63 T CB -0.465 68.483 68.868 0.134 0.000 0.865 63 T HN 0.590 nan 8.240 nan 0.000 0.435 64 A N 0.311 123.275 122.820 0.241 0.000 1.902 64 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 64 A C 2.069 179.786 177.584 0.220 0.000 1.181 64 A CA 1.519 53.726 52.037 0.285 0.000 0.623 64 A CB -1.195 18.030 19.000 0.376 0.000 0.818 64 A HN 0.706 nan 8.150 nan 0.000 0.443 65 W N 0.571 121.943 121.300 0.120 0.000 2.333 65 W HA -0.182 4.478 4.660 -0.001 0.000 0.316 65 W C 1.864 178.347 176.519 -0.061 0.000 1.215 65 W CA 1.992 59.334 57.345 -0.005 0.000 1.278 65 W CB -0.272 29.235 29.460 0.078 0.000 1.154 65 W HN 0.263 nan 8.180 nan 0.000 0.486 66 L N 0.742 122.217 121.223 0.420 0.000 2.012 66 L HA -0.314 4.026 4.340 -0.000 0.000 0.210 66 L C 2.353 179.338 176.870 0.190 0.000 1.073 66 L CA 1.570 56.602 54.840 0.320 0.000 0.748 66 L CB -1.069 41.212 42.059 0.369 0.000 0.891 66 L HN 0.080 nan 8.230 nan 0.000 0.431 67 N N 0.075 118.871 118.700 0.160 0.000 2.166 67 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 67 N C 1.831 177.339 175.510 -0.004 0.000 1.019 67 N CA 1.560 54.722 53.050 0.187 0.000 0.856 67 N CB -0.237 38.365 38.487 0.192 0.000 0.993 67 N HN 0.340 nan 8.380 nan 0.000 0.426 68 A N 0.367 122.986 122.820 -0.335 0.000 1.898 68 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 68 A C 2.134 179.374 177.584 -0.574 0.000 1.181 68 A CA 0.954 52.597 52.037 -0.657 0.000 0.620 68 A CB -1.015 16.949 19.000 -1.727 0.000 0.819 68 A HN 0.379 nan 8.150 nan 0.000 0.442 69 Y N -0.396 119.420 120.300 -0.807 0.000 2.102 69 Y HA -0.293 4.256 4.550 -0.001 0.000 0.280 69 Y C 1.862 177.548 175.900 -0.357 0.000 1.178 69 Y CA 2.374 60.038 58.100 -0.727 0.000 1.146 69 Y CB -0.455 37.429 38.460 -0.960 0.000 0.968 69 Y HN 0.280 nan 8.280 nan 0.000 0.504 70 F N -1.579 118.219 119.950 -0.253 0.000 2.335 70 F HA -0.068 4.459 4.527 -0.000 0.000 0.296 70 F C 2.212 177.694 175.800 -0.529 0.000 1.091 70 F CA 1.445 59.161 58.000 -0.474 0.000 1.399 70 F CB -0.261 38.373 39.000 -0.610 0.000 1.067 70 F HN 0.198 nan 8.300 nan 0.000 0.520 71 H N -2.094 117.043 119.070 0.112 0.000 2.855 71 H HA 0.222 4.778 4.556 -0.001 0.000 0.259 71 H C 0.790 176.102 175.328 -0.027 0.000 0.972 71 H CA 0.372 56.457 56.048 0.060 0.000 1.213 71 H CB 0.283 30.083 29.762 0.063 0.000 1.451 71 H HN 0.253 nan 8.280 nan 0.000 0.484 72 Q N 1.561 121.328 119.800 -0.055 0.000 2.318 72 Q HA 0.152 4.492 4.340 -0.000 0.000 0.371 72 Q C -1.982 173.864 176.000 -0.257 0.000 0.896 72 Q CA -1.770 53.967 55.803 -0.110 0.000 1.134 72 Q CB 1.031 29.733 28.738 -0.060 0.000 1.329 72 Q HN 0.135 nan 8.270 nan 0.000 0.413 73 P HA -0.189 nan 4.420 nan 0.000 0.216 73 P C 0.386 177.309 177.300 -0.628 0.000 1.150 73 P CA 1.266 64.004 63.100 -0.602 0.000 0.837 73 P CB 0.414 31.718 31.700 -0.660 0.000 0.786 74 E N 0.657 120.620 120.200 -0.395 0.000 2.187 74 E HA -0.147 4.202 4.350 -0.000 0.000 0.199 74 E C 1.952 178.424 176.600 -0.212 0.000 1.004 74 E CA 1.817 58.047 56.400 -0.284 0.000 0.813 74 E CB -1.145 28.457 29.700 -0.162 0.000 0.736 74 E HN 0.320 nan 8.360 nan 0.000 0.468 75 A N -0.214 122.508 122.820 -0.164 0.000 2.387 75 A HA 0.206 4.525 4.320 -0.000 0.000 0.234 75 A C 1.715 179.305 177.584 0.010 0.000 1.253 75 A CA -0.315 51.705 52.037 -0.028 0.000 0.894 75 A CB -0.189 18.872 19.000 0.100 0.000 0.963 75 A HN 0.185 nan 8.150 nan 0.000 0.508 76 I N 0.642 121.100 120.570 -0.187 0.000 2.423 76 I HA -0.225 3.944 4.170 -0.000 0.000 0.254 76 I C 1.717 177.865 176.117 0.052 0.000 1.151 76 I CA 1.744 62.911 61.300 -0.222 0.000 1.421 76 I CB -0.075 37.686 38.000 -0.398 0.000 1.079 76 I HN 0.458 nan 8.210 nan 0.000 0.431 77 E N -0.426 119.813 120.200 0.064 0.000 2.482 77 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 77 E C 1.582 178.262 176.600 0.134 0.000 1.047 77 E CA 0.379 56.854 56.400 0.125 0.000 0.869 77 E CB 0.069 29.814 29.700 0.075 0.000 0.836 77 E HN 0.483 nan 8.360 nan 0.000 0.520 78 E N -0.313 119.977 120.200 0.149 0.000 2.385 78 E HA 0.047 4.396 4.350 -0.000 0.000 0.194 78 E C -0.446 176.203 176.600 0.082 0.000 1.013 78 E CA 0.113 56.567 56.400 0.090 0.000 0.866 78 E CB 0.215 29.937 29.700 0.036 0.000 0.832 78 E HN 0.063 nan 8.360 nan 0.000 0.500 79 F N 1.379 121.360 119.950 0.051 0.000 2.427 79 F HA 0.258 4.785 4.527 0.000 0.000 0.352 79 F C -1.783 174.145 175.800 0.213 0.000 1.100 79 F CA -2.897 55.171 58.000 0.114 0.000 1.191 79 F CB 0.457 39.502 39.000 0.076 0.000 1.128 79 F HN -0.173 nan 8.300 nan 0.000 0.533 80 P HA 0.060 nan 4.420 nan 0.000 0.264 80 P C -0.867 176.604 177.300 0.286 0.000 1.193 80 P CA -0.084 63.138 63.100 0.203 0.000 0.763 80 P CB 0.438 32.204 31.700 0.110 0.000 0.810 81 V N 6.385 126.377 119.914 0.131 0.000 2.461 81 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 81 V C -1.627 174.425 176.094 -0.069 0.000 1.047 81 V CA -1.556 60.710 62.300 -0.056 0.000 0.955 81 V CB 0.481 32.213 31.823 -0.152 0.000 0.988 81 V HN 0.598 nan 8.190 nan 0.000 0.471 82 P HA 0.171 nan 4.420 nan 0.000 0.269 82 P C -0.197 177.050 177.300 -0.088 0.000 1.209 82 P CA -0.111 62.957 63.100 -0.052 0.000 0.776 82 P CB 0.577 32.255 31.700 -0.038 0.000 0.876 83 A N 3.291 126.083 122.820 -0.047 0.000 2.520 83 A HA 0.239 4.558 4.320 -0.000 0.000 0.235 83 A C 0.178 177.740 177.584 -0.038 0.000 1.065 83 A CA 0.018 52.028 52.037 -0.045 0.000 0.764 83 A CB -0.510 18.483 19.000 -0.011 0.000 1.002 83 A HN 0.536 nan 8.150 nan 0.000 0.502 84 L N 2.105 123.292 121.223 -0.060 0.000 2.313 84 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 84 L C 0.808 177.767 176.870 0.148 0.000 1.013 84 L CA -0.224 54.570 54.840 -0.077 0.000 0.816 84 L CB 1.383 43.114 42.059 -0.547 0.000 1.236 84 L HN 0.991 nan 8.230 nan 0.000 0.419 85 H N 2.174 121.261 119.070 0.028 0.000 3.078 85 H HA 0.090 4.645 4.556 -0.000 0.000 0.263 85 H C 0.258 175.333 175.328 -0.422 0.000 1.177 85 H CA -0.438 55.571 56.048 -0.065 0.000 1.128 85 H CB 0.728 30.507 29.762 0.028 0.000 1.623 85 H HN 0.610 nan 8.280 nan 0.000 0.592 86 H N 2.404 121.236 119.070 -0.398 0.000 3.038 86 H HA -0.039 4.517 4.556 -0.001 0.000 0.338 86 H C -1.763 173.342 175.328 -0.372 0.000 1.041 86 H CA -0.723 55.056 56.048 -0.448 0.000 1.394 86 H CB 1.457 31.141 29.762 -0.131 0.000 1.357 86 H HN 0.185 nan 8.280 nan 0.000 0.600 87 P HA -0.175 nan 4.420 nan 0.000 0.220 87 P C 1.626 178.812 177.300 -0.190 0.000 1.144 87 P CA 0.703 63.602 63.100 -0.334 0.000 0.800 87 P CB 0.204 31.701 31.700 -0.337 0.000 0.772 88 V N -1.733 118.144 119.914 -0.063 0.000 2.759 88 V HA -0.179 3.940 4.120 -0.000 0.000 0.256 88 V C 1.416 177.136 176.094 -0.622 0.000 1.080 88 V CA 1.634 63.696 62.300 -0.395 0.000 1.101 88 V CB -1.014 30.456 31.823 -0.587 0.000 0.698 88 V HN -0.015 nan 8.190 nan 0.000 0.477 89 F N -0.487 119.383 119.950 -0.133 0.000 2.776 89 F HA 0.169 4.696 4.527 -0.001 0.000 0.300 89 F C 2.233 177.951 175.800 -0.136 0.000 1.116 89 F CA 0.313 58.199 58.000 -0.190 0.000 1.375 89 F CB -0.300 38.697 39.000 -0.004 0.000 1.109 89 F HN 0.200 nan 8.300 nan 0.000 0.585 90 Q N -0.526 119.257 119.800 -0.029 0.000 2.424 90 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 90 Q C 0.254 176.236 176.000 -0.030 0.000 0.933 90 Q CA 0.557 56.352 55.803 -0.012 0.000 0.929 90 Q CB 0.347 29.026 28.738 -0.098 0.000 1.037 90 Q HN 0.220 nan 8.270 nan 0.000 0.511 91 Q N 0.171 119.913 119.800 -0.097 0.000 2.423 91 Q HA 0.238 4.578 4.340 -0.000 0.000 0.278 91 Q C -1.087 174.826 176.000 -0.146 0.000 1.097 91 Q CA -0.617 55.133 55.803 -0.088 0.000 0.809 91 Q CB 1.854 30.546 28.738 -0.077 0.000 1.391 91 Q HN -0.070 nan 8.270 nan 0.000 0.428 92 E N 1.270 121.411 120.200 -0.099 0.000 2.376 92 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 92 E C -0.977 175.564 176.600 -0.098 0.000 1.009 92 E CA 0.398 56.733 56.400 -0.108 0.000 0.902 92 E CB 0.406 30.087 29.700 -0.030 0.000 0.972 92 E HN 0.664 nan 8.360 nan 0.000 0.439 93 S N 3.062 118.690 115.700 -0.120 0.000 2.595 93 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 93 S C 0.219 174.804 174.600 -0.025 0.000 1.145 93 S CA -0.614 57.552 58.200 -0.055 0.000 0.825 93 S CB -0.162 62.989 63.200 -0.082 0.000 1.107 93 S HN 0.381 nan 8.310 nan 0.000 0.461 94 F N 1.985 121.887 119.950 -0.079 0.000 2.161 94 F HA 0.003 4.529 4.527 -0.001 0.000 0.300 94 F C 2.357 178.113 175.800 -0.075 0.000 1.089 94 F CA 2.549 60.515 58.000 -0.056 0.000 1.282 94 F CB -0.804 38.175 39.000 -0.036 0.000 1.010 94 F HN 0.743 nan 8.300 nan 0.000 0.485 95 T N 0.547 115.029 114.554 -0.120 0.000 2.746 95 T HA -0.230 4.119 4.350 -0.000 0.000 0.267 95 T C 2.111 176.616 174.700 -0.325 0.000 1.039 95 T CA 1.681 63.642 62.100 -0.232 0.000 1.142 95 T CB -0.345 68.436 68.868 -0.145 0.000 0.866 95 T HN 0.280 nan 8.240 nan 0.000 0.444 96 R N 0.517 120.807 120.500 -0.350 0.000 2.096 96 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 96 R C 2.527 178.585 176.300 -0.404 0.000 1.127 96 R CA 1.074 56.887 56.100 -0.479 0.000 0.968 96 R CB -0.108 29.806 30.300 -0.643 0.000 0.861 96 R HN 0.262 nan 8.270 nan 0.000 0.440 97 Q N 0.209 119.824 119.800 -0.309 0.000 2.096 97 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 97 Q C 2.208 178.102 176.000 -0.176 0.000 0.982 97 Q CA 1.614 57.321 55.803 -0.161 0.000 0.850 97 Q CB -0.329 28.321 28.738 -0.146 0.000 0.901 97 Q HN 0.257 nan 8.270 nan 0.000 0.422 98 V N 1.276 120.954 119.914 -0.393 0.000 2.287 98 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 98 V C 2.460 178.498 176.094 -0.094 0.000 1.053 98 V CA 1.670 63.782 62.300 -0.313 0.000 1.027 98 V CB -0.640 30.925 31.823 -0.429 0.000 0.646 98 V HN 0.283 nan 8.190 nan 0.000 0.447 99 L N -2.156 119.031 121.223 -0.059 0.000 2.072 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 99 L C 2.505 179.512 176.870 0.229 0.000 1.079 99 L CA 1.510 56.403 54.840 0.088 0.000 0.752 99 L CB -0.616 41.531 42.059 0.148 0.000 0.906 99 L HN 0.390 nan 8.230 nan 0.000 0.436 100 W N 1.053 122.375 121.300 0.037 0.000 2.381 100 W HA -0.105 4.554 4.660 -0.000 0.000 0.301 100 W C 2.656 179.161 176.519 -0.023 0.000 1.205 100 W CA 0.557 57.904 57.345 0.002 0.000 1.285 100 W CB -0.485 28.983 29.460 0.014 0.000 1.133 100 W HN -0.006 nan 8.180 nan 0.000 0.521 101 K N 0.076 120.608 120.400 0.221 0.000 2.063 101 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 101 K C 1.932 178.572 176.600 0.066 0.000 1.048 101 K CA 1.171 57.521 56.287 0.105 0.000 0.928 101 K CB -1.280 31.258 32.500 0.062 0.000 0.713 101 K HN 0.169 nan 8.250 nan 0.000 0.442 102 L N 1.517 122.775 121.223 0.058 0.000 1.989 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 102 L C 2.294 179.182 176.870 0.030 0.000 1.071 102 L CA 1.434 56.293 54.840 0.030 0.000 0.749 102 L CB -0.914 41.156 42.059 0.019 0.000 0.890 102 L HN 0.115 nan 8.230 nan 0.000 0.431 103 L N 0.032 121.282 121.223 0.045 0.000 2.043 103 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 103 L C 2.583 179.460 176.870 0.010 0.000 1.075 103 L CA 2.470 57.320 54.840 0.017 0.000 0.752 103 L CB -0.850 41.205 42.059 -0.005 0.000 0.891 103 L HN 0.489 nan 8.230 nan 0.000 0.432 104 K N -1.595 118.809 120.400 0.008 0.000 2.103 104 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 104 K C 1.575 178.183 176.600 0.014 0.000 1.052 104 K CA 1.652 57.933 56.287 -0.011 0.000 0.945 104 K CB 0.132 32.617 32.500 -0.025 0.000 0.722 104 K HN 0.333 nan 8.250 nan 0.000 0.443 105 V N 0.315 120.243 119.914 0.025 0.000 3.048 105 V HA 0.069 4.189 4.120 -0.000 0.000 0.241 105 V C 0.251 176.365 176.094 0.033 0.000 1.129 105 V CA 0.057 62.374 62.300 0.028 0.000 1.128 105 V CB 1.509 33.349 31.823 0.028 0.000 0.849 105 V HN -0.043 nan 8.190 nan 0.000 0.475 106 V N 3.356 123.287 119.914 0.028 0.000 2.334 106 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 106 V C 0.149 176.270 176.094 0.046 0.000 1.040 106 V CA -0.725 61.587 62.300 0.019 0.000 0.866 106 V CB 0.749 32.560 31.823 -0.020 0.000 1.019 106 V HN 0.255 nan 8.190 nan 0.000 0.468 107 K N 2.748 123.192 120.400 0.073 0.000 2.098 107 K HA 0.390 4.709 4.320 -0.000 0.000 0.244 107 K C -0.155 176.553 176.600 0.179 0.000 1.014 107 K CA -0.951 55.419 56.287 0.139 0.000 0.917 107 K CB 0.895 33.476 32.500 0.134 0.000 1.072 107 K HN 0.451 nan 8.250 nan 0.000 0.477 108 F N 0.870 120.879 119.950 0.098 0.000 2.612 108 F HA 0.109 4.636 4.527 -0.000 0.000 0.389 108 F C 1.347 177.185 175.800 0.063 0.000 1.055 108 F CA 2.007 60.070 58.000 0.105 0.000 1.232 108 F CB -0.173 38.870 39.000 0.073 0.000 1.044 108 F HN 0.820 nan 8.300 nan 0.000 0.560 109 G N 3.451 112.164 108.800 -0.145 0.000 2.175 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G C -0.026 174.951 174.900 0.127 0.000 0.982 109 G CA 0.138 45.234 45.100 -0.006 0.000 0.641 109 G HN 0.640 nan 8.290 nan 0.000 0.527 110 E N -0.619 119.625 120.200 0.072 0.000 2.249 110 E HA 0.704 5.054 4.350 -0.000 0.000 0.263 110 E C 0.177 176.729 176.600 -0.081 0.000 0.950 110 E CA -0.507 55.938 56.400 0.075 0.000 0.827 110 E CB 2.713 32.443 29.700 0.051 0.000 1.220 110 E HN 0.784 nan 8.360 nan 0.000 0.411 111 V N -1.195 118.647 119.914 -0.120 0.000 3.102 111 V HA 0.744 4.863 4.120 -0.000 0.000 0.312 111 V C -0.688 175.335 176.094 -0.117 0.000 1.135 111 V CA -0.877 61.284 62.300 -0.231 0.000 1.022 111 V CB 1.834 33.403 31.823 -0.422 0.000 1.056 111 V HN 0.742 nan 8.190 nan 0.000 0.436 112 I N 1.545 122.028 120.570 -0.145 0.000 2.865 112 I HA 0.694 4.863 4.170 -0.000 0.000 0.302 112 I C 0.272 176.281 176.117 -0.180 0.000 1.140 112 I CA -0.309 60.940 61.300 -0.085 0.000 1.021 112 I CB 2.550 40.530 38.000 -0.032 0.000 1.233 112 I HN 1.140 nan 8.210 nan 0.000 0.427 113 S N 4.158 119.748 115.700 -0.183 0.000 2.632 113 S HA 0.255 4.725 4.470 -0.000 0.000 0.267 113 S C 0.803 175.281 174.600 -0.203 0.000 1.276 113 S CA -0.166 57.863 58.200 -0.285 0.000 0.998 113 S CB 0.713 63.696 63.200 -0.361 0.000 0.953 113 S HN 0.635 nan 8.310 nan 0.000 0.547 114 Y N 0.815 121.089 120.300 -0.043 0.000 2.165 114 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 114 Y C 3.220 179.138 175.900 0.031 0.000 1.155 114 Y CA 1.763 59.866 58.100 0.006 0.000 1.164 114 Y CB -0.666 37.801 38.460 0.011 0.000 0.978 114 Y HN 0.785 nan 8.280 nan 0.000 0.513 115 S N -0.700 115.089 115.700 0.148 0.000 2.368 115 S HA -0.223 4.246 4.470 -0.000 0.000 0.225 115 S C 1.640 176.375 174.600 0.223 0.000 1.030 115 S CA 1.594 59.879 58.200 0.141 0.000 0.999 115 S CB -0.542 62.709 63.200 0.086 0.000 0.844 115 S HN 0.613 nan 8.310 nan 0.000 0.459 116 H N -0.307 118.803 119.070 0.066 0.000 2.423 116 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 116 H C 2.080 177.442 175.328 0.057 0.000 1.075 116 H CA 1.145 57.222 56.048 0.050 0.000 1.342 116 H CB -0.042 29.735 29.762 0.024 0.000 1.395 116 H HN 0.313 nan 8.280 nan 0.000 0.530 117 L N 1.054 122.382 121.223 0.175 0.000 2.109 117 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 117 L C 2.458 179.421 176.870 0.154 0.000 1.086 117 L CA 1.409 56.321 54.840 0.121 0.000 0.760 117 L CB -0.668 41.436 42.059 0.075 0.000 0.910 117 L HN 0.164 nan 8.230 nan 0.000 0.437 118 A N -0.171 122.780 122.820 0.218 0.000 1.908 118 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 118 A C 2.460 180.206 177.584 0.270 0.000 1.181 118 A CA 2.039 54.266 52.037 0.316 0.000 0.627 118 A CB -1.190 17.969 19.000 0.265 0.000 0.818 118 A HN 0.573 nan 8.150 nan 0.000 0.445 119 A N -0.734 122.199 122.820 0.189 0.000 1.898 119 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 119 A C 2.108 179.767 177.584 0.124 0.000 1.181 119 A CA 1.642 53.763 52.037 0.139 0.000 0.620 119 A CB -0.610 18.450 19.000 0.100 0.000 0.819 119 A HN 0.721 nan 8.150 nan 0.000 0.442 120 L N -0.160 121.130 121.223 0.111 0.000 2.079 120 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 120 L C 2.362 179.287 176.870 0.093 0.000 1.081 120 L CA 2.181 57.071 54.840 0.083 0.000 0.752 120 L CB -0.582 41.518 42.059 0.068 0.000 0.896 120 L HN 0.312 nan 8.230 nan 0.000 0.433 121 A N -1.475 121.413 122.820 0.113 0.000 2.238 121 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 121 A C 1.637 179.373 177.584 0.253 0.000 1.177 121 A CA 0.599 52.680 52.037 0.074 0.000 0.804 121 A CB -0.746 18.128 19.000 -0.211 0.000 0.823 121 A HN 0.872 nan 8.150 nan 0.000 0.482 122 G N -1.069 107.884 108.800 0.255 0.000 2.168 122 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.197 122 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.197 122 G C -0.207 174.799 174.900 0.177 0.000 0.997 122 G CA 0.144 45.369 45.100 0.208 0.000 0.658 122 G HN 0.665 nan 8.290 nan 0.000 0.513 123 N N 0.199 119.024 118.700 0.208 0.000 2.710 123 N HA 0.431 5.171 4.740 -0.000 0.000 0.244 123 N C -1.584 173.954 175.510 0.046 0.000 1.321 123 N CA -1.428 51.631 53.050 0.014 0.000 0.758 123 N CB 1.644 39.936 38.487 -0.325 0.000 1.284 123 N HN -0.048 nan 8.380 nan 0.000 0.530 124 P HA -0.051 nan 4.420 nan 0.000 0.218 124 P C 0.771 178.103 177.300 0.053 0.000 1.148 124 P CA 1.048 64.192 63.100 0.073 0.000 0.822 124 P CB 0.359 32.092 31.700 0.055 0.000 0.784 125 A N -0.704 122.122 122.820 0.009 0.000 2.238 125 A HA 0.317 4.636 4.320 -0.000 0.000 0.208 125 A C 1.598 179.178 177.584 -0.007 0.000 1.177 125 A CA 0.649 52.688 52.037 0.003 0.000 0.804 125 A CB -0.876 18.115 19.000 -0.015 0.000 0.823 125 A HN 0.168 nan 8.150 nan 0.000 0.482 126 A N -0.277 122.533 122.820 -0.017 0.000 3.258 126 A HA 0.416 4.736 4.320 -0.000 0.000 0.275 126 A C 1.302 178.917 177.584 0.052 0.000 1.452 126 A CA 0.363 52.366 52.037 -0.057 0.000 1.120 126 A CB -0.929 17.899 19.000 -0.288 0.000 1.107 126 A HN 0.231 nan 8.150 nan 0.000 0.651 127 T N 0.458 115.045 114.554 0.055 0.000 2.708 127 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 127 T C 2.357 177.060 174.700 0.005 0.000 1.037 127 T CA 1.913 64.055 62.100 0.070 0.000 1.146 127 T CB -0.114 68.784 68.868 0.049 0.000 0.865 127 T HN 0.711 nan 8.240 nan 0.000 0.435 128 A N 1.357 124.161 122.820 -0.026 0.000 1.902 128 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 128 A C 2.612 180.189 177.584 -0.013 0.000 1.181 128 A CA 1.880 53.886 52.037 -0.052 0.000 0.623 128 A CB -1.052 17.918 19.000 -0.050 0.000 0.818 128 A HN 0.511 nan 8.150 nan 0.000 0.443 129 A N -0.676 122.160 122.820 0.027 0.000 1.969 129 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 129 A C 2.198 179.914 177.584 0.220 0.000 1.169 129 A CA 1.577 53.673 52.037 0.098 0.000 0.635 129 A CB -0.814 18.215 19.000 0.048 0.000 0.810 129 A HN 0.356 nan 8.150 nan 0.000 0.445 130 V N 0.216 120.287 119.914 0.262 0.000 2.287 130 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 130 V C 2.472 178.632 176.094 0.110 0.000 1.053 130 V CA 2.479 64.914 62.300 0.226 0.000 1.027 130 V CB -0.654 31.325 31.823 0.260 0.000 0.646 130 V HN 0.572 nan 8.190 nan 0.000 0.447 131 K N -0.428 119.978 120.400 0.009 0.000 2.057 131 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 131 K C 2.205 178.788 176.600 -0.027 0.000 1.049 131 K CA 1.884 58.125 56.287 -0.077 0.000 0.931 131 K CB -0.488 31.861 32.500 -0.251 0.000 0.714 131 K HN 0.467 nan 8.250 nan 0.000 0.440 132 T N 1.044 115.589 114.554 -0.015 0.000 2.720 132 T HA -0.177 4.172 4.350 -0.000 0.000 0.268 132 T C 1.984 176.677 174.700 -0.012 0.000 1.037 132 T CA 1.475 63.567 62.100 -0.013 0.000 1.144 132 T CB -0.266 68.601 68.868 -0.002 0.000 0.864 132 T HN 0.347 nan 8.240 nan 0.000 0.444 133 A N 1.127 123.952 122.820 0.009 0.000 1.898 133 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 133 A C 2.314 179.873 177.584 -0.042 0.000 1.181 133 A CA 1.099 53.117 52.037 -0.032 0.000 0.620 133 A CB -0.777 18.193 19.000 -0.051 0.000 0.819 133 A HN 0.472 nan 8.150 nan 0.000 0.442 134 L N -0.635 120.590 121.223 0.004 0.000 2.056 134 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 134 L C 2.891 179.752 176.870 -0.014 0.000 1.078 134 L CA 1.488 56.343 54.840 0.025 0.000 0.749 134 L CB -0.534 41.591 42.059 0.111 0.000 0.901 134 L HN 0.514 nan 8.230 nan 0.000 0.433 135 S N 0.230 115.915 115.700 -0.026 0.000 2.400 135 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 135 S C 1.762 176.319 174.600 -0.071 0.000 1.025 135 S CA 1.414 59.580 58.200 -0.056 0.000 0.993 135 S CB -0.349 62.821 63.200 -0.050 0.000 0.808 135 S HN 0.527 nan 8.310 nan 0.000 0.478 136 G N 0.951 109.703 108.800 -0.080 0.000 3.088 136 G HA2 0.058 4.018 3.960 -0.000 0.000 0.212 136 G HA3 0.058 4.018 3.960 -0.000 0.000 0.212 136 G C 0.343 175.142 174.900 -0.169 0.000 1.173 136 G CA -0.388 44.642 45.100 -0.117 0.000 0.779 136 G HN 0.513 nan 8.290 nan 0.000 0.540 137 N N 1.782 120.410 118.700 -0.120 0.000 2.417 137 N HA 0.084 4.824 4.740 -0.000 0.000 0.272 137 N C -0.984 174.450 175.510 -0.127 0.000 1.304 137 N CA -1.668 51.318 53.050 -0.106 0.000 0.906 137 N CB 1.567 40.045 38.487 -0.015 0.000 1.135 137 N HN 0.021 nan 8.380 nan 0.000 0.483 138 P HA 0.008 nan 4.420 nan 0.000 0.245 138 P C -0.179 177.096 177.300 -0.043 0.000 1.206 138 P CA 0.438 63.422 63.100 -0.194 0.000 0.781 138 P CB 0.206 31.596 31.700 -0.516 0.000 0.994 139 V N -2.589 117.329 119.914 0.007 0.000 2.361 139 V HA 0.433 4.553 4.120 -0.000 0.000 0.252 139 V C -2.822 173.268 176.094 -0.007 0.000 0.986 139 V CA -2.803 59.498 62.300 0.001 0.000 1.033 139 V CB 0.561 32.387 31.823 0.006 0.000 1.282 139 V HN -0.126 nan 8.190 nan 0.000 0.514 140 P HA 0.389 nan 4.420 nan 0.000 0.271 140 P C 1.196 178.533 177.300 0.061 0.000 1.244 140 P CA 0.366 63.530 63.100 0.106 0.000 0.793 140 P CB 1.569 33.397 31.700 0.212 0.000 0.984 141 I N -3.100 117.572 120.570 0.171 0.000 4.624 141 I HA -0.406 3.763 4.170 -0.000 0.000 0.049 141 I C 1.807 177.917 176.117 -0.012 0.000 0.621 141 I CA 1.623 62.938 61.300 0.026 0.000 0.836 141 I CB -1.720 36.205 38.000 -0.125 0.000 0.765 141 I HN 0.282 nan 8.210 nan 0.000 0.159 142 L N 1.605 122.724 121.223 -0.174 0.000 2.017 142 L HA 0.141 4.480 4.340 -0.000 0.000 0.208 142 L C 1.089 177.775 176.870 -0.307 0.000 1.073 142 L CA 2.022 56.525 54.840 -0.563 0.000 0.745 142 L CB -0.136 41.517 42.059 -0.676 0.000 0.894 142 L HN 0.254 nan 8.230 nan 0.000 0.432 143 I N 2.553 123.046 120.570 -0.130 0.000 2.297 143 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 143 I C -1.913 174.233 176.117 0.048 0.000 1.033 143 I CA -1.600 59.683 61.300 -0.028 0.000 1.253 143 I CB 0.957 38.975 38.000 0.030 0.000 1.396 143 I HN 0.124 nan 8.210 nan 0.000 0.476 144 P HA 0.072 nan 4.420 nan 0.000 0.225 144 P C 1.031 178.223 177.300 -0.180 0.000 1.813 144 P CA -0.309 62.745 63.100 -0.078 0.000 1.013 144 P CB -0.396 31.196 31.700 -0.181 0.000 1.961 145 C N -1.109 118.247 119.300 0.093 0.000 2.449 145 C HA -0.084 4.376 4.460 -0.000 0.000 0.283 145 C C 2.369 177.477 174.990 0.197 0.000 1.453 145 C CA 0.223 59.327 59.018 0.143 0.000 1.779 145 C CB -2.256 25.612 27.740 0.212 0.000 1.779 145 C HN 0.504 nan 8.230 nan 0.000 0.546 146 H N 1.079 120.270 119.070 0.201 0.000 2.546 146 H HA 0.099 4.654 4.556 -0.000 0.000 0.277 146 H C 1.583 176.855 175.328 -0.093 0.000 1.004 146 H CA 0.692 56.717 56.048 -0.037 0.000 1.231 146 H CB -0.608 29.014 29.762 -0.232 0.000 1.382 146 H HN 0.530 nan 8.280 nan 0.000 0.580 147 R N 1.058 121.262 120.500 -0.493 0.000 2.310 147 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 147 R C -0.186 175.946 176.300 -0.280 0.000 0.933 147 R CA -0.061 55.813 56.100 -0.378 0.000 1.054 147 R CB 0.766 30.837 30.300 -0.382 0.000 0.985 147 R HN 0.037 nan 8.270 nan 0.000 0.489 148 V N 2.230 121.995 119.914 -0.248 0.000 2.370 148 V HA 0.287 4.407 4.120 -0.000 0.000 0.283 148 V C 0.264 176.013 176.094 -0.575 0.000 1.023 148 V CA -0.763 61.319 62.300 -0.362 0.000 0.857 148 V CB 1.378 33.041 31.823 -0.267 0.000 0.985 148 V HN -0.052 nan 8.190 nan 0.000 0.443 149 V N 2.656 122.176 119.914 -0.656 0.000 3.155 149 V HA 0.599 4.718 4.120 -0.000 0.000 0.313 149 V C 0.706 176.452 176.094 -0.580 0.000 1.162 149 V CA -0.567 61.417 62.300 -0.526 0.000 1.048 149 V CB 1.991 33.659 31.823 -0.259 0.000 1.092 149 V HN 0.585 nan 8.190 nan 0.000 0.447 150 Q N 1.128 120.870 119.800 -0.097 0.000 2.049 150 Q HA 0.403 4.743 4.340 -0.000 0.000 0.198 150 Q C 0.745 176.753 176.000 0.013 0.000 0.971 150 Q CA 1.974 57.870 55.803 0.156 0.000 0.833 150 Q CB -0.282 28.583 28.738 0.211 0.000 0.896 150 Q HN 1.367 nan 8.270 nan 0.000 0.434 151 G N -1.558 107.219 108.800 -0.037 0.000 2.490 151 G HA2 0.084 4.044 3.960 -0.000 0.000 0.308 151 G HA3 0.084 4.044 3.960 -0.000 0.000 0.308 151 G C -0.749 174.128 174.900 -0.037 0.000 1.286 151 G CA -0.053 45.013 45.100 -0.057 0.000 0.825 151 G HN 0.042 nan 8.290 nan 0.000 0.479 152 D N -1.005 119.384 120.400 -0.019 0.000 2.149 152 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 152 D C 1.889 178.200 176.300 0.018 0.000 0.990 152 D CA 1.286 55.290 54.000 0.007 0.000 0.839 152 D CB 0.037 40.846 40.800 0.015 0.000 0.948 152 D HN 0.189 nan 8.370 nan 0.000 0.460 153 L N -0.706 120.525 121.223 0.013 0.000 2.910 153 L HA 0.312 4.652 4.340 -0.000 0.000 0.252 153 L C -0.325 176.555 176.870 0.018 0.000 1.195 153 L CA -0.282 54.569 54.840 0.018 0.000 1.003 153 L CB 0.555 42.624 42.059 0.016 0.000 1.328 153 L HN -0.085 nan 8.230 nan 0.000 0.540 154 D N -0.233 120.175 120.400 0.014 0.000 2.479 154 D HA 0.074 4.714 4.640 -0.000 0.000 0.246 154 D C 0.440 176.750 176.300 0.017 0.000 1.336 154 D CA -0.185 53.829 54.000 0.024 0.000 0.967 154 D CB 2.304 43.125 40.800 0.035 0.000 1.275 154 D HN -0.208 nan 8.370 nan 0.000 0.577 155 V N 3.417 123.341 119.914 0.016 0.000 2.913 155 V HA 0.170 4.290 4.120 -0.000 0.000 0.260 155 V C 1.272 177.390 176.094 0.039 0.000 1.098 155 V CA 1.994 64.292 62.300 -0.003 0.000 1.121 155 V CB -1.090 30.732 31.823 -0.002 0.000 0.714 155 V HN 0.919 nan 8.190 nan 0.000 0.487 156 G N -1.070 107.790 108.800 0.100 0.000 2.750 156 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.228 156 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.228 156 G C 0.241 175.255 174.900 0.191 0.000 1.367 156 G CA -0.380 44.841 45.100 0.203 0.000 0.871 156 G HN 1.286 nan 8.290 nan 0.000 0.560 157 G N -1.815 107.123 108.800 0.231 0.000 2.522 157 G HA2 0.694 4.654 3.960 -0.000 0.000 0.304 157 G HA3 0.694 4.654 3.960 -0.000 0.000 0.304 157 G C -1.239 173.844 174.900 0.305 0.000 1.210 157 G CA 0.192 45.412 45.100 0.199 0.000 0.960 157 G HN 1.585 nan 8.290 nan 0.000 0.497 158 Y N -1.112 119.236 120.300 0.080 0.000 2.441 158 Y HA 0.348 4.897 4.550 -0.001 0.000 0.334 158 Y C 0.928 176.858 175.900 0.050 0.000 1.061 158 Y CA -0.888 57.260 58.100 0.081 0.000 1.032 158 Y CB 2.341 40.845 38.460 0.075 0.000 1.266 158 Y HN 0.653 nan 8.280 nan 0.000 0.441 159 E N 2.840 122.827 120.200 -0.355 0.000 2.085 159 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 159 E C 1.753 178.171 176.600 -0.302 0.000 0.994 159 E CA 2.008 58.234 56.400 -0.289 0.000 0.801 159 E CB -0.267 29.272 29.700 -0.269 0.000 0.743 159 E HN 0.883 nan 8.360 nan 0.000 0.453 160 G N -1.140 107.301 108.800 -0.598 0.000 3.181 160 G HA2 0.390 4.349 3.960 -0.000 0.000 0.219 160 G HA3 0.390 4.349 3.960 -0.000 0.000 0.219 160 G C 0.255 175.146 174.900 -0.015 0.000 1.182 160 G CA 0.212 45.147 45.100 -0.276 0.000 0.791 160 G HN 0.568 nan 8.290 nan 0.000 0.537 161 G N -0.918 107.949 108.800 0.112 0.000 2.788 161 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.686 161 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.686 161 G C 0.292 175.331 174.900 0.231 0.000 1.147 161 G CA -0.198 44.985 45.100 0.139 0.000 0.755 161 G HN 0.675 nan 8.290 nan 0.000 0.634 162 L N 2.104 123.412 121.223 0.142 0.000 2.079 162 L HA 0.152 4.491 4.340 -0.000 0.000 0.210 162 L C 3.006 179.908 176.870 0.054 0.000 1.081 162 L CA 3.560 58.463 54.840 0.105 0.000 0.752 162 L CB -0.841 41.264 42.059 0.077 0.000 0.896 162 L HN 1.585 nan 8.230 nan 0.000 0.433 163 A N -1.181 121.667 122.820 0.048 0.000 1.883 163 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 163 A C 2.275 179.887 177.584 0.046 0.000 1.186 163 A CA 2.115 54.179 52.037 0.045 0.000 0.624 163 A CB -1.157 17.857 19.000 0.023 0.000 0.822 163 A HN 0.308 nan 8.150 nan 0.000 0.444 164 V N 0.270 120.181 119.914 -0.005 0.000 2.295 164 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 164 V C 2.556 178.568 176.094 -0.136 0.000 1.049 164 V CA 2.470 64.736 62.300 -0.057 0.000 1.024 164 V CB -0.685 31.067 31.823 -0.118 0.000 0.648 164 V HN 0.706 nan 8.190 nan 0.000 0.447 165 K N 0.106 120.277 120.400 -0.382 0.000 2.009 165 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 165 K C 2.156 178.668 176.600 -0.147 0.000 1.049 165 K CA 2.108 58.077 56.287 -0.529 0.000 0.929 165 K CB -0.192 31.985 32.500 -0.537 0.000 0.714 165 K HN 0.547 nan 8.250 nan 0.000 0.440 166 E N -0.663 119.513 120.200 -0.041 0.000 2.110 166 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 166 E C 1.645 178.284 176.600 0.066 0.000 0.988 166 E CA 1.374 57.785 56.400 0.017 0.000 0.804 166 E CB -0.187 29.534 29.700 0.035 0.000 0.745 166 E HN 0.469 nan 8.360 nan 0.000 0.458 167 W N 1.156 122.426 121.300 -0.051 0.000 2.355 167 W HA -0.149 4.512 4.660 0.001 0.000 0.309 167 W C 1.771 178.300 176.519 0.018 0.000 1.206 167 W CA 1.215 58.556 57.345 -0.008 0.000 1.284 167 W CB -0.161 29.294 29.460 -0.009 0.000 1.145 167 W HN -0.024 nan 8.180 nan 0.000 0.502 168 L N 0.036 121.453 121.223 0.324 0.000 2.046 168 L HA -0.260 4.079 4.340 -0.000 0.000 0.208 168 L C 2.439 179.331 176.870 0.037 0.000 1.077 168 L CA 1.287 56.244 54.840 0.195 0.000 0.747 168 L CB -0.913 41.052 42.059 -0.157 0.000 0.896 168 L HN 0.072 nan 8.230 nan 0.000 0.432 169 L N -0.821 120.410 121.223 0.013 0.000 2.141 169 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 169 L C 2.787 179.611 176.870 -0.077 0.000 1.094 169 L CA 0.939 55.769 54.840 -0.018 0.000 0.763 169 L CB -0.623 41.419 42.059 -0.027 0.000 0.908 169 L HN 0.221 nan 8.230 nan 0.000 0.437 170 A N -0.548 122.194 122.820 -0.131 0.000 1.930 170 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 170 A C 2.104 179.518 177.584 -0.283 0.000 1.175 170 A CA 1.648 53.566 52.037 -0.199 0.000 0.627 170 A CB -0.788 18.072 19.000 -0.234 0.000 0.815 170 A HN 0.523 nan 8.150 nan 0.000 0.443 171 H N 0.256 119.013 119.070 -0.522 0.000 2.422 171 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 171 H C 1.447 176.611 175.328 -0.273 0.000 1.098 171 H CA 1.987 57.740 56.048 -0.492 0.000 1.315 171 H CB -0.046 29.374 29.762 -0.570 0.000 1.382 171 H HN 0.592 nan 8.280 nan 0.000 0.523 172 E N -0.930 119.022 120.200 -0.414 0.000 2.479 172 E HA 0.139 4.489 4.350 -0.000 0.000 0.193 172 E C 0.991 177.445 176.600 -0.243 0.000 1.049 172 E CA 0.271 56.294 56.400 -0.629 0.000 0.870 172 E CB 0.490 29.674 29.700 -0.861 0.000 0.944 172 E HN 0.675 nan 8.360 nan 0.000 0.492 173 G N 2.177 110.878 108.800 -0.167 0.000 2.160 173 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 173 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 173 G C 0.026 174.882 174.900 -0.074 0.000 1.008 173 G CA 0.310 45.350 45.100 -0.100 0.000 0.724 173 G HN 0.458 nan 8.290 nan 0.000 0.514 174 H N 0.241 119.237 119.070 -0.124 0.000 2.562 174 H HA 0.322 4.878 4.556 -0.000 0.000 0.352 174 H C 1.746 177.031 175.328 -0.071 0.000 1.125 174 H CA 0.244 56.237 56.048 -0.091 0.000 1.379 174 H CB 0.711 30.417 29.762 -0.094 0.000 1.464 174 H HN 0.289 nan 8.280 nan 0.000 0.563 175 R N 3.550 123.846 120.500 -0.340 0.000 2.117 175 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 175 R C 1.380 177.734 176.300 0.091 0.000 1.143 175 R CA 1.489 57.522 56.100 -0.111 0.000 0.968 175 R CB -0.069 30.121 30.300 -0.184 0.000 0.863 175 R HN 0.646 nan 8.270 nan 0.000 0.444 176 L N 0.612 122.054 121.223 0.364 0.000 2.554 176 L HA 0.143 4.482 4.340 -0.000 0.000 0.226 176 L C 1.242 178.158 176.870 0.076 0.000 1.137 176 L CA -0.001 54.942 54.840 0.171 0.000 0.863 176 L CB -0.130 41.988 42.059 0.098 0.000 0.985 176 L HN 0.233 nan 8.230 nan 0.000 0.451 177 G N 0.602 109.449 108.800 0.078 0.000 2.569 177 G HA2 0.257 4.217 3.960 -0.000 0.000 0.249 177 G HA3 0.257 4.217 3.960 -0.000 0.000 0.249 177 G C -0.531 174.365 174.900 -0.006 0.000 1.216 177 G CA -0.140 44.965 45.100 0.008 0.000 0.845 177 G HN 0.046 nan 8.290 nan 0.000 0.568 178 K N 0.334 120.725 120.400 -0.014 0.000 2.571 178 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 178 K C -0.471 176.132 176.600 0.006 0.000 0.956 178 K CA -0.803 55.482 56.287 -0.003 0.000 0.822 178 K CB 1.697 34.207 32.500 0.018 0.000 1.286 178 K HN 0.979 nan 8.250 nan 0.000 0.439 179 R N 0.000 120.497 120.500 -0.005 0.000 2.786 179 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 179 R CA 0.000 56.123 56.100 0.039 0.000 0.921 179 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535