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 3dez_1_A DATA FIRST_RESID -4 DATA SEQUENCE MGRGSMTLAK DIARDLLDIK AVYLKPEEPF TWXXXIKSPI YTDNRITLSY DATA SEQUENCE PETRTLIENG FVETIKEAFP EVEVIAGTAT AGIPHGAIIA DKMNLPLAYI DATA SEQUENCE RSKPKXXXXX NQIEGRVTKG QKMVIIEDLI STGGSVLDAV AAAQREGADV DATA SEQUENCE LGVVAIFTYE LPKATANFEK ASVKLVTLSN YSELIKVAKV QGYIDADGLT DATA SEQUENCE LLKKFKENQE TWQD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -4 M C 0.000 176.257 176.300 -0.072 0.000 1.140 -4 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 -4 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 -3 G N 3.156 111.910 108.800 -0.076 0.000 3.757 -3 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.215 -3 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.215 -3 G C -0.023 174.831 174.900 -0.077 0.000 1.411 -3 G CA 0.715 45.768 45.100 -0.079 0.000 0.896 -3 G HN 0.786 nan 8.290 nan 0.000 0.581 -2 R N -0.756 119.704 120.500 -0.067 0.000 2.929 -2 R HA 0.744 5.083 4.340 -0.002 0.000 0.259 -2 R C 0.779 177.042 176.300 -0.061 0.000 1.141 -2 R CA -0.040 56.024 56.100 -0.061 0.000 0.991 -2 R CB 0.242 30.512 30.300 -0.050 0.000 1.287 -2 R HN 0.965 nan 8.270 nan 0.000 0.450 -1 G N 0.060 108.825 108.800 -0.057 0.000 3.022 -1 G HA2 0.287 4.246 3.960 -0.002 0.000 0.157 -1 G HA3 0.287 4.246 3.960 -0.002 0.000 0.157 -1 G C -0.513 174.360 174.900 -0.044 0.000 1.468 -1 G CA -0.291 44.777 45.100 -0.054 0.000 1.058 -1 G HN 0.742 nan 8.290 nan 0.000 0.581 0 S N -0.563 115.114 115.700 -0.038 0.000 2.568 0 S HA 0.108 4.577 4.470 -0.002 0.000 0.282 0 S C 1.541 176.124 174.600 -0.027 0.000 1.338 0 S CA 0.170 58.352 58.200 -0.030 0.000 1.045 0 S CB 0.990 64.174 63.200 -0.026 0.000 0.873 0 S HN 0.336 nan 8.310 nan 0.000 0.516 1 M N 2.858 122.445 119.600 -0.022 0.000 2.279 1 M HA 0.025 4.504 4.480 -0.002 0.000 0.264 1 M C 2.312 178.602 176.300 -0.015 0.000 1.062 1 M CA 1.909 57.199 55.300 -0.016 0.000 1.099 1 M CB -1.663 30.929 32.600 -0.013 0.000 1.394 1 M HN 0.873 nan 8.290 nan 0.000 0.426 2 T N 0.006 114.550 114.554 -0.017 0.000 3.014 2 T HA 0.084 4.433 4.350 -0.002 0.000 0.263 2 T C 1.747 176.434 174.700 -0.022 0.000 1.078 2 T CA 0.456 62.546 62.100 -0.017 0.000 1.135 2 T CB -0.055 68.804 68.868 -0.014 0.000 0.895 2 T HN 0.413 nan 8.240 nan 0.000 0.480 3 L N 0.636 121.842 121.223 -0.028 0.000 2.027 3 L HA 0.101 4.440 4.340 -0.002 0.000 0.206 3 L C 2.993 179.839 176.870 -0.040 0.000 1.074 3 L CA 1.719 56.536 54.840 -0.038 0.000 0.745 3 L CB -1.049 40.981 42.059 -0.049 0.000 0.898 3 L HN 0.427 nan 8.230 nan 0.000 0.433 4 A N 0.170 122.971 122.820 -0.031 0.000 1.917 4 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 4 A C 2.331 179.909 177.584 -0.010 0.000 1.182 4 A CA 2.311 54.340 52.037 -0.013 0.000 0.633 4 A CB -0.519 18.482 19.000 0.001 0.000 0.819 4 A HN 0.487 nan 8.150 nan 0.000 0.448 5 K N -0.649 119.742 120.400 -0.015 0.000 2.025 5 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 5 K C 1.438 178.021 176.600 -0.030 0.000 1.049 5 K CA 1.606 57.883 56.287 -0.017 0.000 0.933 5 K CB -0.192 32.300 32.500 -0.013 0.000 0.714 5 K HN 0.376 nan 8.250 nan 0.000 0.438 6 D N 0.876 121.257 120.400 -0.031 0.000 2.097 6 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 6 D C 2.019 178.287 176.300 -0.055 0.000 0.989 6 D CA 1.275 55.253 54.000 -0.037 0.000 0.827 6 D CB -0.171 40.611 40.800 -0.030 0.000 0.966 6 D HN 0.286 nan 8.370 nan 0.000 0.456 7 I N 1.326 121.858 120.570 -0.063 0.000 2.163 7 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 7 I C 2.515 178.557 176.117 -0.124 0.000 1.085 7 I CA 1.081 62.327 61.300 -0.089 0.000 1.347 7 I CB -0.229 37.714 38.000 -0.096 0.000 1.044 7 I HN -0.076 nan 8.210 nan 0.000 0.408 8 A N 0.528 123.283 122.820 -0.109 0.000 1.908 8 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 8 A C 2.315 179.792 177.584 -0.179 0.000 1.181 8 A CA 1.855 53.798 52.037 -0.157 0.000 0.627 8 A CB -0.559 18.396 19.000 -0.075 0.000 0.818 8 A HN 0.254 nan 8.150 nan 0.000 0.445 9 R N -0.104 120.327 120.500 -0.116 0.000 2.083 9 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 9 R C 1.699 177.927 176.300 -0.120 0.000 1.137 9 R CA 1.979 58.022 56.100 -0.095 0.000 0.951 9 R CB -0.538 29.735 30.300 -0.046 0.000 0.851 9 R HN 0.534 nan 8.270 nan 0.000 0.434 10 D N -0.406 119.926 120.400 -0.113 0.000 2.144 10 D HA -0.099 4.539 4.640 -0.002 0.000 0.199 10 D C 1.744 177.945 176.300 -0.165 0.000 0.984 10 D CA 0.934 54.865 54.000 -0.115 0.000 0.834 10 D CB -0.022 40.729 40.800 -0.081 0.000 0.955 10 D HN 0.166 nan 8.370 nan 0.000 0.465 11 L N -0.097 120.999 121.223 -0.211 0.000 2.083 11 L HA -0.147 4.191 4.340 -0.002 0.000 0.209 11 L C 2.344 179.022 176.870 -0.320 0.000 1.083 11 L CA 0.709 55.390 54.840 -0.265 0.000 0.752 11 L CB -0.322 41.513 42.059 -0.374 0.000 0.899 11 L HN 0.115 nan 8.230 nan 0.000 0.433 12 L N -0.734 120.254 121.223 -0.392 0.000 2.072 12 L HA -0.177 4.161 4.340 -0.002 0.000 0.205 12 L C 2.249 178.883 176.870 -0.393 0.000 1.079 12 L CA 0.919 55.400 54.840 -0.599 0.000 0.752 12 L CB -0.519 40.928 42.059 -1.020 0.000 0.906 12 L HN 0.232 nan 8.230 nan 0.000 0.436 13 D N 0.546 120.831 120.400 -0.192 0.000 2.084 13 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 13 D C 2.051 178.261 176.300 -0.150 0.000 0.990 13 D CA 1.694 55.663 54.000 -0.052 0.000 0.826 13 D CB -0.175 40.596 40.800 -0.049 0.000 0.971 13 D HN 0.480 nan 8.370 nan 0.000 0.453 14 I N -2.204 118.226 120.570 -0.233 0.000 3.291 14 I HA 0.096 4.265 4.170 -0.002 0.000 0.279 14 I C -0.044 175.932 176.117 -0.235 0.000 1.294 14 I CA 0.218 61.316 61.300 -0.338 0.000 1.428 14 I CB -0.199 37.551 38.000 -0.416 0.000 1.070 14 I HN -0.150 nan 8.210 nan 0.000 0.478 15 K N 0.523 120.766 120.400 -0.263 0.000 3.235 15 K HA -0.147 4.171 4.320 -0.002 0.000 0.273 15 K C 0.903 177.336 176.600 -0.278 0.000 1.183 15 K CA 0.381 56.422 56.287 -0.410 0.000 0.807 15 K CB -1.470 30.786 32.500 -0.406 0.000 1.297 15 K HN 0.623 nan 8.250 nan 0.000 0.508 16 A N -0.493 122.217 122.820 -0.183 0.000 2.021 16 A HA 0.183 4.502 4.320 -0.002 0.000 0.216 16 A C 0.662 178.192 177.584 -0.090 0.000 1.163 16 A CA 1.006 53.000 52.037 -0.072 0.000 0.676 16 A CB 0.665 19.612 19.000 -0.090 0.000 0.818 16 A HN 0.083 nan 8.150 nan 0.000 0.453 17 V N -0.054 119.740 119.914 -0.199 0.000 2.540 17 V HA 0.454 4.572 4.120 -0.002 0.000 0.302 17 V C -1.392 174.627 176.094 -0.125 0.000 1.035 17 V CA -0.672 61.558 62.300 -0.117 0.000 0.873 17 V CB 1.242 32.925 31.823 -0.234 0.000 0.992 17 V HN 0.360 nan 8.190 nan 0.000 0.428 18 Y N 4.548 124.906 120.300 0.096 0.000 2.377 18 Y HA 0.706 5.255 4.550 -0.002 0.000 0.339 18 Y C -0.095 175.933 175.900 0.213 0.000 1.011 18 Y CA -0.875 57.344 58.100 0.198 0.000 1.093 18 Y CB 1.792 40.482 38.460 0.383 0.000 1.201 18 Y HN 0.388 nan 8.280 nan 0.000 0.455 19 L N 4.295 125.696 121.223 0.297 0.000 2.343 19 L HA 0.542 4.881 4.340 -0.002 0.000 0.278 19 L C -0.488 176.492 176.870 0.184 0.000 0.996 19 L CA -0.642 54.315 54.840 0.194 0.000 0.831 19 L CB 1.386 43.485 42.059 0.066 0.000 1.232 19 L HN 0.539 nan 8.230 nan 0.000 0.413 20 K N 3.933 124.412 120.400 0.130 0.000 2.992 20 K HA 0.250 4.569 4.320 -0.002 0.000 0.178 20 K C -2.213 174.374 176.600 -0.021 0.000 1.122 20 K CA -1.349 54.943 56.287 0.008 0.000 0.926 20 K CB 1.958 34.356 32.500 -0.170 0.000 1.121 20 K HN 0.175 nan 8.250 nan 0.000 0.610 21 P HA -0.192 nan 4.420 nan 0.000 0.216 21 P C 0.500 177.886 177.300 0.144 0.000 1.150 21 P CA 1.391 64.541 63.100 0.085 0.000 0.837 21 P CB 0.414 32.162 31.700 0.081 0.000 0.786 22 E N -0.584 119.648 120.200 0.055 0.000 2.285 22 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 22 E C 0.839 177.428 176.600 -0.018 0.000 0.997 22 E CA 0.664 57.078 56.400 0.023 0.000 0.845 22 E CB -0.363 29.339 29.700 0.003 0.000 0.782 22 E HN 0.329 nan 8.360 nan 0.000 0.491 23 E N 1.296 121.460 120.200 -0.059 0.000 3.117 23 E HA 0.152 4.500 4.350 -0.002 0.000 0.262 23 E C -2.559 173.901 176.600 -0.233 0.000 1.202 23 E CA -2.295 54.031 56.400 -0.123 0.000 0.853 23 E CB 0.725 30.340 29.700 -0.142 0.000 1.426 23 E HN -0.055 nan 8.360 nan 0.000 0.387 24 P HA 0.025 nan 4.420 nan 0.000 0.270 24 P C -0.367 176.798 177.300 -0.225 0.000 1.223 24 P CA 0.060 63.083 63.100 -0.129 0.000 0.785 24 P CB 0.629 32.458 31.700 0.215 0.000 0.923 25 F N -0.216 119.719 119.950 -0.024 0.000 2.284 25 F HA 0.389 4.915 4.527 -0.002 0.000 0.297 25 F C 1.581 177.406 175.800 0.041 0.000 1.215 25 F CA 0.103 58.108 58.000 0.010 0.000 1.120 25 F CB -0.041 38.991 39.000 0.053 0.000 1.426 25 F HN 0.260 nan 8.300 nan 0.000 0.514 26 T N -2.584 112.188 114.554 0.362 0.000 2.863 26 T HA 0.552 4.901 4.350 -0.002 0.000 0.285 26 T C -1.255 173.782 174.700 0.562 0.000 1.009 26 T CA -0.715 61.577 62.100 0.320 0.000 0.989 26 T CB 1.229 70.228 68.868 0.219 0.000 1.004 26 T HN 0.393 nan 8.240 nan 0.000 0.455 32 K N 1.429 121.945 120.400 0.194 0.000 2.227 32 K HA 0.680 4.998 4.320 -0.002 0.000 0.280 32 K C -0.610 176.049 176.600 0.099 0.000 1.041 32 K CA -0.102 56.294 56.287 0.181 0.000 0.905 32 K CB 1.240 33.871 32.500 0.218 0.000 1.068 32 K HN 0.661 nan 8.250 nan 0.000 0.470 33 S N 3.479 118.997 115.700 -0.305 0.000 2.532 33 S HA 0.409 4.877 4.470 -0.002 0.000 0.299 33 S C -1.985 172.253 174.600 -0.603 0.000 1.105 33 S CA -1.571 56.031 58.200 -0.996 0.000 1.018 33 S CB 1.319 63.638 63.200 -1.469 0.000 1.021 33 S HN 0.324 nan 8.310 nan 0.000 0.483 34 P HA 0.218 nan 4.420 nan 0.000 0.249 34 P C 0.144 177.352 177.300 -0.154 0.000 1.229 34 P CA 0.235 63.039 63.100 -0.494 0.000 0.788 34 P CB 0.144 31.386 31.700 -0.763 0.000 1.072 35 I N -0.602 119.829 120.570 -0.231 0.000 2.608 35 I HA 0.492 4.660 4.170 -0.002 0.000 0.295 35 I C -1.768 174.428 176.117 0.132 0.000 1.049 35 I CA -1.528 59.792 61.300 0.034 0.000 1.063 35 I CB 2.471 40.434 38.000 -0.060 0.000 1.248 35 I HN -0.268 nan 8.210 nan 0.000 0.424 36 Y N 5.439 125.735 120.300 -0.008 0.000 2.457 36 Y HA 0.639 5.188 4.550 -0.002 0.000 0.343 36 Y C -1.475 174.510 175.900 0.142 0.000 0.994 36 Y CA -0.316 57.696 58.100 -0.147 0.000 1.031 36 Y CB 2.161 39.995 38.460 -1.043 0.000 1.246 36 Y HN 0.514 nan 8.280 nan 0.000 0.449 37 T N 5.461 119.659 114.554 -0.593 0.000 2.916 37 T HA 0.289 4.638 4.350 -0.002 0.000 0.298 37 T C -2.083 172.303 174.700 -0.524 0.000 1.031 37 T CA -0.656 61.225 62.100 -0.365 0.000 0.993 37 T CB 1.291 70.194 68.868 0.058 0.000 1.045 37 T HN 0.550 nan 8.240 nan 0.000 0.454 38 D N 1.966 122.198 120.400 -0.280 0.000 2.330 38 D HA 0.251 4.890 4.640 -0.002 0.000 0.249 38 D C 0.215 176.510 176.300 -0.008 0.000 1.306 38 D CA -0.508 53.419 54.000 -0.122 0.000 0.956 38 D CB 0.553 41.346 40.800 -0.013 0.000 1.261 38 D HN 0.201 nan 8.370 nan 0.000 0.544 39 N N 1.701 120.401 118.700 0.000 0.000 2.571 39 N HA -0.018 4.721 4.740 -0.002 0.000 0.189 39 N C 1.372 176.962 175.510 0.134 0.000 1.154 39 N CA 0.254 53.335 53.050 0.052 0.000 0.907 39 N CB 0.187 38.696 38.487 0.036 0.000 0.977 39 N HN 0.365 nan 8.380 nan 0.000 0.449 40 R N -0.050 120.512 120.500 0.102 0.000 2.189 40 R HA 0.105 4.444 4.340 -0.002 0.000 0.218 40 R C 1.580 177.926 176.300 0.077 0.000 1.074 40 R CA 0.335 56.489 56.100 0.090 0.000 0.991 40 R CB -0.089 30.241 30.300 0.049 0.000 0.883 40 R HN 0.087 nan 8.270 nan 0.000 0.457 41 I N 0.350 120.983 120.570 0.105 0.000 2.286 41 I HA -0.266 3.902 4.170 -0.002 0.000 0.248 41 I C 2.266 178.484 176.117 0.168 0.000 1.115 41 I CA 1.778 63.162 61.300 0.140 0.000 1.392 41 I CB -0.603 37.513 38.000 0.193 0.000 1.065 41 I HN 0.284 nan 8.210 nan 0.000 0.418 42 T N -1.692 112.966 114.554 0.174 0.000 2.996 42 T HA -0.143 4.205 4.350 -0.002 0.000 0.271 42 T C 1.751 176.535 174.700 0.140 0.000 1.126 42 T CA 1.007 63.229 62.100 0.203 0.000 1.103 42 T CB -0.703 68.275 68.868 0.184 0.000 0.870 42 T HN 0.335 nan 8.240 nan 0.000 0.528 43 L N 0.685 121.939 121.223 0.051 0.000 2.395 43 L HA 0.116 4.454 4.340 -0.002 0.000 0.218 43 L C 2.537 179.339 176.870 -0.113 0.000 1.130 43 L CA 0.589 55.404 54.840 -0.042 0.000 0.826 43 L CB -0.237 41.759 42.059 -0.106 0.000 0.941 43 L HN 0.273 nan 8.230 nan 0.000 0.451 44 S N -1.650 113.917 115.700 -0.221 0.000 2.558 44 S HA 0.080 4.549 4.470 -0.002 0.000 0.217 44 S C -0.043 174.123 174.600 -0.724 0.000 0.975 44 S CA 0.085 58.002 58.200 -0.471 0.000 0.912 44 S CB -0.013 62.822 63.200 -0.609 0.000 0.776 44 S HN 0.272 nan 8.310 nan 0.000 0.526 45 Y N 0.934 121.242 120.300 0.014 0.000 2.842 45 Y HA 0.333 4.882 4.550 -0.002 0.000 0.334 45 Y C -2.102 173.807 175.900 0.015 0.000 1.019 45 Y CA -2.435 55.672 58.100 0.012 0.000 1.258 45 Y CB 0.756 39.221 38.460 0.010 0.000 1.106 45 Y HN 0.046 nan 8.280 nan 0.000 0.545 46 P HA -0.282 nan 4.420 nan 0.000 0.220 46 P C 1.037 178.382 177.300 0.076 0.000 1.155 46 P CA 1.959 65.094 63.100 0.058 0.000 0.880 46 P CB 0.434 32.156 31.700 0.036 0.000 0.790 47 E N -1.243 119.012 120.200 0.091 0.000 2.031 47 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 47 E C 1.959 178.601 176.600 0.069 0.000 0.994 47 E CA 1.606 58.047 56.400 0.069 0.000 0.800 47 E CB -0.980 28.756 29.700 0.060 0.000 0.752 47 E HN 0.284 nan 8.360 nan 0.000 0.447 48 T N 1.204 115.813 114.554 0.092 0.000 2.746 48 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 48 T C 1.873 176.625 174.700 0.087 0.000 1.039 48 T CA 1.248 63.393 62.100 0.074 0.000 1.142 48 T CB -0.167 68.751 68.868 0.083 0.000 0.866 48 T HN 0.134 nan 8.240 nan 0.000 0.444 49 R N 0.613 121.181 120.500 0.114 0.000 2.083 49 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 49 R C 2.432 178.800 176.300 0.115 0.000 1.137 49 R CA 1.866 58.042 56.100 0.126 0.000 0.951 49 R CB -0.599 29.758 30.300 0.095 0.000 0.851 49 R HN 0.253 nan 8.270 nan 0.000 0.434 50 T N 1.578 116.182 114.554 0.084 0.000 2.788 50 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 50 T C 1.629 176.369 174.700 0.066 0.000 1.044 50 T CA 1.285 63.428 62.100 0.072 0.000 1.139 50 T CB -0.201 68.698 68.868 0.053 0.000 0.867 50 T HN 0.187 nan 8.240 nan 0.000 0.454 51 L N 0.829 122.082 121.223 0.051 0.000 2.046 51 L HA 0.043 4.381 4.340 -0.002 0.000 0.208 51 L C 2.084 178.965 176.870 0.018 0.000 1.077 51 L CA 1.590 56.445 54.840 0.026 0.000 0.747 51 L CB -0.499 41.565 42.059 0.008 0.000 0.896 51 L HN 0.264 nan 8.230 nan 0.000 0.432 52 I N -0.549 120.042 120.570 0.035 0.000 2.202 52 I HA -0.197 3.972 4.170 -0.002 0.000 0.242 52 I C 2.388 178.570 176.117 0.109 0.000 1.091 52 I CA 0.937 62.240 61.300 0.005 0.000 1.368 52 I CB -0.473 37.556 38.000 0.048 0.000 1.058 52 I HN 0.264 nan 8.210 nan 0.000 0.410 53 E N 0.840 121.180 120.200 0.234 0.000 2.110 53 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 53 E C 1.823 178.557 176.600 0.223 0.000 0.988 53 E CA 1.023 57.616 56.400 0.322 0.000 0.804 53 E CB -0.629 29.206 29.700 0.224 0.000 0.745 53 E HN 0.496 nan 8.360 nan 0.000 0.458 54 N N 0.703 119.479 118.700 0.126 0.000 2.188 54 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 54 N C 1.950 177.504 175.510 0.073 0.000 1.018 54 N CA 1.270 54.373 53.050 0.089 0.000 0.858 54 N CB -0.587 37.932 38.487 0.054 0.000 0.989 54 N HN 0.289 nan 8.380 nan 0.000 0.426 55 G N 0.222 109.039 108.800 0.028 0.000 2.440 55 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.218 55 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.218 55 G C 1.339 176.226 174.900 -0.022 0.000 1.154 55 G CA 0.347 45.420 45.100 -0.046 0.000 0.767 55 G HN 0.164 nan 8.290 nan 0.000 0.552 56 F N 0.673 120.640 119.950 0.028 0.000 2.075 56 F HA -0.067 4.459 4.527 -0.002 0.000 0.297 56 F C 2.960 178.788 175.800 0.046 0.000 1.113 56 F CA 0.948 58.970 58.000 0.037 0.000 1.218 56 F CB -0.803 38.222 39.000 0.043 0.000 0.984 56 F HN -0.028 nan 8.300 nan 0.000 0.472 57 V N -0.076 119.993 119.914 0.258 0.000 2.282 57 V HA -0.326 3.792 4.120 -0.002 0.000 0.249 57 V C 2.363 178.524 176.094 0.112 0.000 1.057 57 V CA 2.280 64.672 62.300 0.155 0.000 1.032 57 V CB -0.650 31.240 31.823 0.111 0.000 0.645 57 V HN 0.258 nan 8.190 nan 0.000 0.447 58 E N 0.719 120.970 120.200 0.085 0.000 2.031 58 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 58 E C 2.359 178.984 176.600 0.042 0.000 0.994 58 E CA 2.088 58.517 56.400 0.048 0.000 0.800 58 E CB -0.627 29.087 29.700 0.024 0.000 0.752 58 E HN 0.662 nan 8.360 nan 0.000 0.447 59 T N -1.322 113.260 114.554 0.046 0.000 3.007 59 T HA -0.036 4.313 4.350 -0.002 0.000 0.270 59 T C 1.928 176.663 174.700 0.057 0.000 1.107 59 T CA 1.063 63.179 62.100 0.027 0.000 1.118 59 T CB -0.357 68.514 68.868 0.006 0.000 0.889 59 T HN 0.200 nan 8.240 nan 0.000 0.506 60 I N 0.356 121.007 120.570 0.136 0.000 2.233 60 I HA -0.028 4.141 4.170 -0.002 0.000 0.243 60 I C 2.784 178.969 176.117 0.114 0.000 1.093 60 I CA 1.111 62.528 61.300 0.195 0.000 1.380 60 I CB -0.207 37.922 38.000 0.216 0.000 1.067 60 I HN 0.195 nan 8.210 nan 0.000 0.413 61 K N 0.710 121.156 120.400 0.078 0.000 2.211 61 K HA -0.193 4.125 4.320 -0.002 0.000 0.204 61 K C 1.836 178.441 176.600 0.008 0.000 1.047 61 K CA 1.363 57.678 56.287 0.047 0.000 0.935 61 K CB -0.046 32.477 32.500 0.039 0.000 0.728 61 K HN 0.472 nan 8.250 nan 0.000 0.452 62 E N -0.066 120.121 120.200 -0.022 0.000 2.075 62 E HA -0.042 4.307 4.350 -0.002 0.000 0.190 62 E C 1.955 178.472 176.600 -0.139 0.000 0.969 62 E CA 0.809 57.171 56.400 -0.063 0.000 0.815 62 E CB 0.055 29.715 29.700 -0.066 0.000 0.776 62 E HN 0.256 nan 8.360 nan 0.000 0.457 63 A N 0.594 123.268 122.820 -0.243 0.000 1.984 63 A HA 0.086 4.404 4.320 -0.002 0.000 0.214 63 A C 0.656 177.779 177.584 -0.767 0.000 1.173 63 A CA 0.497 52.187 52.037 -0.578 0.000 0.673 63 A CB 0.151 18.644 19.000 -0.846 0.000 0.830 63 A HN 0.167 nan 8.150 nan 0.000 0.453 64 F N -0.446 119.519 119.950 0.025 0.000 2.566 64 F HA 0.298 4.825 4.527 0.000 0.000 0.347 64 F C -1.825 173.988 175.800 0.022 0.000 1.515 64 F CA -2.231 55.783 58.000 0.024 0.000 1.103 64 F CB 1.016 40.033 39.000 0.029 0.000 1.385 64 F HN 0.070 nan 8.300 nan 0.000 0.560 65 P HA -0.196 nan 4.420 nan 0.000 0.219 65 P C 0.591 177.941 177.300 0.084 0.000 1.146 65 P CA 1.566 64.717 63.100 0.084 0.000 0.808 65 P CB 0.324 32.049 31.700 0.042 0.000 0.779 66 E N 0.044 120.301 120.200 0.095 0.000 2.418 66 E HA 0.015 4.364 4.350 -0.002 0.000 0.197 66 E C 0.959 177.598 176.600 0.065 0.000 1.026 66 E CA -0.170 56.273 56.400 0.072 0.000 0.862 66 E CB -1.249 28.494 29.700 0.071 0.000 0.799 66 E HN 0.059 nan 8.360 nan 0.000 0.518 67 V N 1.842 121.807 119.914 0.085 0.000 2.678 67 V HA -0.189 3.929 4.120 -0.002 0.000 0.304 67 V C 0.637 176.749 176.094 0.030 0.000 1.086 67 V CA 1.070 63.403 62.300 0.054 0.000 1.246 67 V CB 0.578 32.445 31.823 0.073 0.000 0.861 67 V HN 0.276 nan 8.190 nan 0.000 0.491 68 E N 4.307 124.513 120.200 0.010 0.000 2.465 68 E HA 0.300 4.648 4.350 -0.002 0.000 0.209 68 E C -0.302 176.295 176.600 -0.005 0.000 0.951 68 E CA 0.205 56.607 56.400 0.004 0.000 0.997 68 E CB 1.583 31.284 29.700 0.000 0.000 1.025 68 E HN 0.510 nan 8.360 nan 0.000 0.500 69 V N 1.563 121.468 119.914 -0.014 0.000 2.891 69 V HA 0.285 4.404 4.120 -0.002 0.000 0.304 69 V C -1.879 174.197 176.094 -0.029 0.000 1.171 69 V CA -0.902 61.386 62.300 -0.020 0.000 0.943 69 V CB 1.879 33.686 31.823 -0.026 0.000 1.037 69 V HN -0.018 nan 8.190 nan 0.000 0.427 70 I N 5.703 126.258 120.570 -0.025 0.000 2.315 70 I HA 0.679 4.847 4.170 -0.002 0.000 0.291 70 I C 0.462 176.561 176.117 -0.030 0.000 1.006 70 I CA -0.183 61.096 61.300 -0.036 0.000 1.265 70 I CB 1.203 39.183 38.000 -0.033 0.000 1.387 70 I HN 0.821 nan 8.210 nan 0.000 0.475 71 A N 5.310 128.106 122.820 -0.039 0.000 2.304 71 A HA 0.773 5.092 4.320 -0.002 0.000 0.314 71 A C 0.198 177.776 177.584 -0.010 0.000 1.187 71 A CA -0.502 51.527 52.037 -0.013 0.000 0.810 71 A CB 1.200 20.187 19.000 -0.022 0.000 1.183 71 A HN 0.809 nan 8.150 nan 0.000 0.487 72 G N 0.930 109.749 108.800 0.032 0.000 2.367 72 G HA2 0.508 4.467 3.960 -0.002 0.000 0.314 72 G HA3 0.508 4.467 3.960 -0.002 0.000 0.314 72 G C -0.160 174.764 174.900 0.040 0.000 1.130 72 G CA -0.259 44.848 45.100 0.013 0.000 0.864 72 G HN 0.618 nan 8.290 nan 0.000 0.486 73 T N 1.577 116.140 114.554 0.015 0.000 2.737 73 T HA 0.455 4.804 4.350 -0.002 0.000 0.296 73 T C 0.817 175.520 174.700 0.004 0.000 0.922 73 T CA 0.018 62.129 62.100 0.019 0.000 1.079 73 T CB 1.025 69.900 68.868 0.013 0.000 0.892 73 T HN 0.818 nan 8.240 nan 0.000 0.514 74 A N 3.452 126.280 122.820 0.013 0.000 2.524 74 A HA 0.372 4.691 4.320 -0.002 0.000 0.250 74 A C 1.442 179.010 177.584 -0.027 0.000 1.078 74 A CA -0.029 51.990 52.037 -0.031 0.000 0.761 74 A CB -0.090 18.915 19.000 0.009 0.000 1.012 74 A HN 0.955 nan 8.150 nan 0.000 0.500 75 T N -1.011 113.516 114.554 -0.045 0.000 3.043 75 T HA 0.384 4.733 4.350 -0.002 0.000 0.272 75 T C 1.311 175.973 174.700 -0.064 0.000 0.990 75 T CA 0.808 62.856 62.100 -0.087 0.000 0.897 75 T CB 0.131 68.938 68.868 -0.103 0.000 1.111 75 T HN 0.915 nan 8.240 nan 0.000 0.529 76 A N 1.360 124.169 122.820 -0.019 0.000 2.014 76 A HA 0.453 4.771 4.320 -0.002 0.000 0.218 76 A C 2.356 179.997 177.584 0.095 0.000 1.163 76 A CA 1.217 53.269 52.037 0.026 0.000 0.652 76 A CB -1.100 17.922 19.000 0.036 0.000 0.808 76 A HN 0.592 nan 8.150 nan 0.000 0.449 77 G N -0.277 108.561 108.800 0.063 0.000 2.539 77 G HA2 0.042 4.001 3.960 -0.002 0.000 0.215 77 G HA3 0.042 4.001 3.960 -0.002 0.000 0.215 77 G C 1.424 176.345 174.900 0.034 0.000 1.141 77 G CA 0.645 45.804 45.100 0.098 0.000 0.806 77 G HN 0.432 nan 8.290 nan 0.000 0.533 78 I N 1.648 122.189 120.570 -0.048 0.000 2.113 78 I HA -0.178 3.990 4.170 -0.002 0.000 0.242 78 I C -0.065 175.982 176.117 -0.116 0.000 1.064 78 I CA 1.398 62.634 61.300 -0.106 0.000 1.320 78 I CB -1.246 36.611 38.000 -0.239 0.000 1.028 78 I HN 0.129 nan 8.210 nan 0.000 0.406 79 P HA -0.187 nan 4.420 nan 0.000 0.215 79 P C 1.544 178.704 177.300 -0.234 0.000 1.157 79 P CA 1.668 64.628 63.100 -0.234 0.000 0.874 79 P CB -0.260 31.240 31.700 -0.333 0.000 0.790 80 H N -1.181 117.848 119.070 -0.067 0.000 2.321 80 H HA -0.026 4.528 4.556 -0.002 0.000 0.300 80 H C 2.280 177.508 175.328 -0.166 0.000 1.087 80 H CA 1.874 57.869 56.048 -0.089 0.000 1.319 80 H CB -1.233 28.459 29.762 -0.118 0.000 1.379 80 H HN 0.170 nan 8.280 nan 0.000 0.501 81 G N 0.815 109.574 108.800 -0.068 0.000 2.442 81 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 81 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 81 G C 2.018 176.885 174.900 -0.056 0.000 1.141 81 G CA 1.365 46.403 45.100 -0.104 0.000 0.763 81 G HN 0.518 nan 8.290 nan 0.000 0.554 82 A N 1.019 123.812 122.820 -0.045 0.000 1.845 82 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 82 A C 2.414 179.987 177.584 -0.019 0.000 1.195 82 A CA 1.479 53.499 52.037 -0.027 0.000 0.616 82 A CB -0.466 18.511 19.000 -0.039 0.000 0.832 82 A HN 0.364 nan 8.150 nan 0.000 0.443 83 I N -0.300 120.258 120.570 -0.020 0.000 2.208 83 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 83 I C 2.351 178.479 176.117 0.018 0.000 1.097 83 I CA 1.416 62.718 61.300 0.004 0.000 1.363 83 I CB -0.435 37.576 38.000 0.018 0.000 1.051 83 I HN 0.334 nan 8.210 nan 0.000 0.413 84 I N 0.941 121.515 120.570 0.007 0.000 2.127 84 I HA -0.318 3.850 4.170 -0.002 0.000 0.241 84 I C 2.840 178.963 176.117 0.010 0.000 1.075 84 I CA 1.550 62.857 61.300 0.012 0.000 1.334 84 I CB -0.520 37.448 38.000 -0.053 0.000 1.040 84 I HN 0.195 nan 8.210 nan 0.000 0.405 85 A N 0.211 123.028 122.820 -0.005 0.000 1.940 85 A HA -0.315 4.004 4.320 -0.002 0.000 0.219 85 A C 1.956 179.545 177.584 0.009 0.000 1.176 85 A CA 2.420 54.458 52.037 0.001 0.000 0.631 85 A CB -0.745 18.253 19.000 -0.002 0.000 0.814 85 A HN 0.519 nan 8.150 nan 0.000 0.446 86 D N -0.816 119.589 120.400 0.009 0.000 2.097 86 D HA -0.114 4.524 4.640 -0.002 0.000 0.197 86 D C 1.937 178.247 176.300 0.017 0.000 0.984 86 D CA 1.538 55.545 54.000 0.011 0.000 0.826 86 D CB -0.107 40.699 40.800 0.009 0.000 0.973 86 D HN 0.417 nan 8.370 nan 0.000 0.460 87 K N -0.650 119.764 120.400 0.024 0.000 2.057 87 K HA -0.031 4.287 4.320 -0.002 0.000 0.207 87 K C 1.865 178.483 176.600 0.030 0.000 1.049 87 K CA 1.149 57.454 56.287 0.030 0.000 0.931 87 K CB -0.051 32.475 32.500 0.043 0.000 0.714 87 K HN 0.279 nan 8.250 nan 0.000 0.440 88 M N 0.529 120.147 119.600 0.030 0.000 2.563 88 M HA 0.006 4.485 4.480 -0.002 0.000 0.231 88 M C 0.070 176.383 176.300 0.022 0.000 1.136 88 M CA 0.108 55.426 55.300 0.030 0.000 1.026 88 M CB -0.052 32.569 32.600 0.035 0.000 1.597 88 M HN 0.220 nan 8.290 nan 0.000 0.495 89 N N 2.060 120.771 118.700 0.018 0.000 2.716 89 N HA -0.184 4.555 4.740 -0.002 0.000 0.250 89 N C -1.257 174.259 175.510 0.011 0.000 1.033 89 N CA 0.270 53.328 53.050 0.013 0.000 0.727 89 N CB -0.521 37.974 38.487 0.012 0.000 0.950 89 N HN 0.389 nan 8.380 nan 0.000 0.541 90 L N 0.177 121.406 121.223 0.010 0.000 2.322 90 L HA 0.610 4.948 4.340 -0.002 0.000 0.269 90 L C -1.955 174.917 176.870 0.003 0.000 1.012 90 L CA -1.934 52.910 54.840 0.007 0.000 0.815 90 L CB 1.404 43.468 42.059 0.009 0.000 1.295 90 L HN -0.034 nan 8.230 nan 0.000 0.438 91 P HA 0.106 nan 4.420 nan 0.000 0.268 91 P C -1.174 176.123 177.300 -0.006 0.000 1.205 91 P CA -0.127 62.970 63.100 -0.005 0.000 0.771 91 P CB 0.600 32.294 31.700 -0.010 0.000 0.858 92 L N 2.127 123.349 121.223 -0.001 0.000 2.334 92 L HA 0.809 5.147 4.340 -0.002 0.000 0.276 92 L C -0.703 176.171 176.870 0.006 0.000 1.014 92 L CA -0.612 54.233 54.840 0.009 0.000 0.815 92 L CB 1.586 43.660 42.059 0.025 0.000 1.268 92 L HN 0.469 nan 8.230 nan 0.000 0.428 93 A N 3.796 126.624 122.820 0.012 0.000 2.566 93 A HA 0.813 5.132 4.320 -0.002 0.000 0.292 93 A C -1.989 175.636 177.584 0.067 0.000 1.112 93 A CA -0.435 51.587 52.037 -0.026 0.000 0.707 93 A CB 1.929 20.893 19.000 -0.060 0.000 1.302 93 A HN 0.721 nan 8.150 nan 0.000 0.409 94 Y N -1.371 118.909 120.300 -0.034 0.000 2.513 94 Y HA 0.804 5.353 4.550 -0.002 0.000 0.340 94 Y C -1.383 174.498 175.900 -0.032 0.000 1.055 94 Y CA -1.561 56.518 58.100 -0.035 0.000 1.020 94 Y CB 0.893 39.333 38.460 -0.033 0.000 1.301 94 Y HN 0.515 nan 8.280 nan 0.000 0.453 95 I N 4.480 125.166 120.570 0.192 0.000 2.378 95 I HA 0.511 4.680 4.170 -0.002 0.000 0.291 95 I C -0.029 176.164 176.117 0.128 0.000 0.992 95 I CA -0.874 60.482 61.300 0.094 0.000 1.154 95 I CB 1.630 39.651 38.000 0.034 0.000 1.315 95 I HN 0.642 nan 8.210 nan 0.000 0.448 96 R N 2.934 123.498 120.500 0.107 0.000 2.560 96 R HA 0.276 4.615 4.340 -0.002 0.000 0.270 96 R C 1.096 177.419 176.300 0.039 0.000 1.074 96 R CA -0.327 55.828 56.100 0.093 0.000 1.140 96 R CB 0.905 31.258 30.300 0.088 0.000 1.073 96 R HN 0.606 nan 8.270 nan 0.000 0.527 97 S N 0.782 116.498 115.700 0.027 0.000 2.399 97 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 97 S C 0.217 174.819 174.600 0.002 0.000 1.022 97 S CA 1.315 59.519 58.200 0.006 0.000 0.983 97 S CB -0.129 63.072 63.200 0.002 0.000 0.803 97 S HN 0.582 nan 8.310 nan 0.000 0.480 98 K N -0.283 120.122 120.400 0.008 0.000 2.625 98 K HA 0.371 4.690 4.320 -0.002 0.000 0.284 98 K C -3.579 173.024 176.600 0.004 0.000 0.984 98 K CA -1.917 54.370 56.287 0.001 0.000 0.865 98 K CB 0.608 33.106 32.500 -0.002 0.000 1.468 98 K HN -0.230 nan 8.250 nan 0.000 0.407 99 P HA -0.080 nan 4.420 nan 0.000 0.270 99 P C -1.136 176.164 177.300 0.001 0.000 1.221 99 P CA 0.047 63.145 63.100 -0.004 0.000 0.788 99 P CB 0.491 32.185 31.700 -0.010 0.000 0.904 107 Q N 1.046 120.825 119.800 -0.034 0.000 2.396 107 Q HA 0.347 4.686 4.340 -0.002 0.000 0.209 107 Q C 0.178 176.148 176.000 -0.050 0.000 0.906 107 Q CA 0.340 56.127 55.803 -0.026 0.000 0.927 107 Q CB 1.048 29.778 28.738 -0.014 0.000 1.069 107 Q HN 0.558 nan 8.270 nan 0.000 0.523 108 I N 2.706 123.232 120.570 -0.074 0.000 2.379 108 I HA 0.043 4.212 4.170 -0.002 0.000 0.290 108 I C 0.065 176.064 176.117 -0.198 0.000 1.063 108 I CA -0.106 61.124 61.300 -0.117 0.000 1.351 108 I CB 0.580 38.525 38.000 -0.090 0.000 1.410 108 I HN -0.006 nan 8.210 nan 0.000 0.505 109 E N 5.123 125.098 120.200 -0.374 0.000 2.191 109 E HA 0.670 5.018 4.350 -0.002 0.000 0.278 109 E C 0.363 176.683 176.600 -0.467 0.000 0.972 109 E CA -0.085 55.986 56.400 -0.550 0.000 0.804 109 E CB 1.925 30.909 29.700 -1.193 0.000 1.110 109 E HN 0.849 nan 8.360 nan 0.000 0.394 110 G N 2.251 110.874 108.800 -0.294 0.000 2.466 110 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.316 110 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.316 110 G C -0.878 173.948 174.900 -0.122 0.000 1.270 110 G CA -0.642 44.349 45.100 -0.182 0.000 0.982 110 G HN 0.495 nan 8.290 nan 0.000 0.506 111 R N -0.567 119.883 120.500 -0.084 0.000 2.409 111 R HA 0.638 4.977 4.340 -0.002 0.000 0.313 111 R C -1.117 175.151 176.300 -0.053 0.000 0.953 111 R CA -0.614 55.447 56.100 -0.064 0.000 0.849 111 R CB 1.586 31.858 30.300 -0.047 0.000 1.171 111 R HN 0.627 nan 8.270 nan 0.000 0.458 112 V N 4.149 124.031 119.914 -0.053 0.000 2.444 112 V HA 0.330 4.449 4.120 -0.002 0.000 0.294 112 V C 0.158 176.230 176.094 -0.036 0.000 1.022 112 V CA -0.741 61.533 62.300 -0.044 0.000 0.850 112 V CB 1.909 33.702 31.823 -0.049 0.000 0.992 112 V HN 0.938 nan 8.190 nan 0.000 0.426 113 T N 1.646 116.183 114.554 -0.029 0.000 2.913 113 T HA 0.399 4.748 4.350 -0.002 0.000 0.287 113 T C -0.043 174.643 174.700 -0.023 0.000 1.008 113 T CA -0.749 61.337 62.100 -0.024 0.000 1.067 113 T CB 0.975 69.832 68.868 -0.019 0.000 0.996 113 T HN 0.614 nan 8.240 nan 0.000 0.513 114 K N 0.664 121.052 120.400 -0.020 0.000 2.491 114 K HA 0.275 4.594 4.320 -0.002 0.000 0.279 114 K C 1.470 178.061 176.600 -0.016 0.000 1.026 114 K CA 1.185 57.460 56.287 -0.019 0.000 1.070 114 K CB -0.723 31.767 32.500 -0.016 0.000 0.887 114 K HN 1.057 nan 8.250 nan 0.000 0.481 115 G N 2.594 111.384 108.800 -0.016 0.000 2.225 115 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.254 115 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.254 115 G C 0.077 174.969 174.900 -0.013 0.000 0.988 115 G CA 0.360 45.452 45.100 -0.013 0.000 0.625 115 G HN 0.689 nan 8.290 nan 0.000 0.527 116 Q N 1.306 121.096 119.800 -0.017 0.000 2.286 116 Q HA 0.328 4.667 4.340 -0.002 0.000 0.290 116 Q C 0.334 176.321 176.000 -0.021 0.000 1.049 116 Q CA 0.332 56.125 55.803 -0.017 0.000 0.923 116 Q CB 0.256 28.981 28.738 -0.021 0.000 1.183 116 Q HN 0.453 nan 8.270 nan 0.000 0.383 117 K N 4.313 124.704 120.400 -0.015 0.000 2.349 117 K HA 0.163 4.482 4.320 -0.002 0.000 0.288 117 K C -0.300 176.277 176.600 -0.038 0.000 1.058 117 K CA 0.210 56.484 56.287 -0.021 0.000 0.953 117 K CB 0.612 33.111 32.500 -0.001 0.000 0.997 117 K HN 0.591 nan 8.250 nan 0.000 0.477 118 M N 3.266 122.826 119.600 -0.066 0.000 2.393 118 M HA 0.308 4.787 4.480 -0.002 0.000 0.316 118 M C -1.558 174.647 176.300 -0.158 0.000 1.087 118 M CA -0.917 54.331 55.300 -0.087 0.000 0.937 118 M CB 1.761 34.317 32.600 -0.072 0.000 1.668 118 M HN 0.270 nan 8.290 nan 0.000 0.438 119 V N 5.879 125.698 119.914 -0.158 0.000 2.459 119 V HA 0.496 4.615 4.120 -0.002 0.000 0.295 119 V C -0.247 175.757 176.094 -0.150 0.000 1.029 119 V CA -0.603 61.548 62.300 -0.248 0.000 0.874 119 V CB 1.836 33.538 31.823 -0.202 0.000 0.985 119 V HN 0.788 nan 8.190 nan 0.000 0.438 120 I N 5.485 125.970 120.570 -0.142 0.000 2.385 120 I HA 0.406 4.575 4.170 -0.002 0.000 0.294 120 I C -0.622 175.462 176.117 -0.055 0.000 0.988 120 I CA -0.518 60.737 61.300 -0.075 0.000 1.265 120 I CB 1.522 39.494 38.000 -0.047 0.000 1.388 120 I HN 0.320 nan 8.210 nan 0.000 0.480 121 I N 5.224 125.749 120.570 -0.075 0.000 2.336 121 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 121 I C -0.085 176.005 176.117 -0.045 0.000 0.991 121 I CA -0.446 60.781 61.300 -0.122 0.000 1.227 121 I CB 1.206 39.026 38.000 -0.299 0.000 1.366 121 I HN 0.557 nan 8.210 nan 0.000 0.466 122 E N 4.196 124.408 120.200 0.020 0.000 2.312 122 E HA 0.298 4.647 4.350 -0.002 0.000 0.267 122 E C 0.121 176.769 176.600 0.080 0.000 0.894 122 E CA -0.484 55.947 56.400 0.052 0.000 0.773 122 E CB 1.827 31.569 29.700 0.071 0.000 1.241 122 E HN 0.567 nan 8.360 nan 0.000 0.432 123 D N 3.261 123.693 120.400 0.053 0.000 2.201 123 D HA 0.011 4.650 4.640 -0.002 0.000 0.209 123 D C 0.211 176.529 176.300 0.029 0.000 0.961 123 D CA 0.270 54.285 54.000 0.025 0.000 0.861 123 D CB 0.217 41.046 40.800 0.048 0.000 0.997 123 D HN 0.227 nan 8.370 nan 0.000 0.486 124 L N 0.513 121.738 121.223 0.002 0.000 2.410 124 L HA 0.428 4.767 4.340 -0.002 0.000 0.270 124 L C -1.633 175.183 176.870 -0.090 0.000 0.983 124 L CA -0.875 53.936 54.840 -0.049 0.000 0.822 124 L CB 2.193 44.191 42.059 -0.101 0.000 1.285 124 L HN -0.131 nan 8.230 nan 0.000 0.409 125 I N 4.198 124.683 120.570 -0.141 0.000 2.328 125 I HA 0.341 4.510 4.170 -0.002 0.000 0.287 125 I C 0.584 176.575 176.117 -0.209 0.000 1.012 125 I CA 0.142 61.380 61.300 -0.104 0.000 1.195 125 I CB 0.783 38.736 38.000 -0.079 0.000 1.350 125 I HN 0.839 nan 8.210 nan 0.000 0.464 126 S N 4.019 119.637 115.700 -0.136 0.000 2.826 126 S HA 0.004 4.472 4.470 -0.002 0.000 0.193 126 S C 1.694 176.317 174.600 0.039 0.000 0.838 126 S CA 1.158 59.308 58.200 -0.083 0.000 0.844 126 S CB 0.186 63.337 63.200 -0.081 0.000 0.816 126 S HN 0.741 nan 8.310 nan 0.000 0.626 127 T N -2.539 112.035 114.554 0.033 0.000 3.040 127 T HA 0.430 4.779 4.350 -0.002 0.000 0.252 127 T C 1.548 176.295 174.700 0.078 0.000 1.064 127 T CA 1.188 63.320 62.100 0.052 0.000 1.110 127 T CB 0.264 69.144 68.868 0.020 0.000 0.921 127 T HN 1.071 nan 8.240 nan 0.000 0.480 128 G N 0.503 109.351 108.800 0.080 0.000 2.234 128 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.235 128 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.235 128 G C 1.308 176.160 174.900 -0.079 0.000 0.997 128 G CA 0.162 45.335 45.100 0.121 0.000 0.623 128 G HN 0.918 nan 8.290 nan 0.000 0.514 129 G N 0.881 109.636 108.800 -0.076 0.000 2.513 129 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.219 129 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.219 129 G C 1.973 176.821 174.900 -0.086 0.000 1.160 129 G CA 2.315 47.357 45.100 -0.097 0.000 0.767 129 G HN 0.959 nan 8.290 nan 0.000 0.571 130 S N -0.554 115.112 115.700 -0.057 0.000 2.353 130 S HA -0.131 4.337 4.470 -0.002 0.000 0.222 130 S C 2.347 176.922 174.600 -0.042 0.000 1.035 130 S CA 1.222 59.396 58.200 -0.044 0.000 1.025 130 S CB -0.488 62.694 63.200 -0.031 0.000 0.902 130 S HN 0.203 nan 8.310 nan 0.000 0.440 131 V N 1.849 121.746 119.914 -0.028 0.000 2.548 131 V HA -0.013 4.106 4.120 -0.002 0.000 0.249 131 V C 1.859 177.909 176.094 -0.074 0.000 1.055 131 V CA 1.239 63.532 62.300 -0.012 0.000 1.065 131 V CB -0.428 31.439 31.823 0.074 0.000 0.681 131 V HN 0.442 nan 8.190 nan 0.000 0.462 132 L N -0.250 120.868 121.223 -0.174 0.000 2.131 132 L HA -0.137 4.201 4.340 -0.002 0.000 0.210 132 L C 2.325 179.111 176.870 -0.140 0.000 1.092 132 L CA 1.742 56.436 54.840 -0.243 0.000 0.759 132 L CB -0.651 41.180 42.059 -0.379 0.000 0.903 132 L HN 0.359 nan 8.230 nan 0.000 0.435 133 D N 0.107 120.446 120.400 -0.103 0.000 2.149 133 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 133 D C 2.246 178.514 176.300 -0.053 0.000 0.972 133 D CA 1.363 55.320 54.000 -0.071 0.000 0.835 133 D CB 0.046 40.813 40.800 -0.055 0.000 0.966 133 D HN 0.281 nan 8.370 nan 0.000 0.476 134 A N 0.785 123.577 122.820 -0.045 0.000 1.933 134 A HA -0.127 4.191 4.320 -0.002 0.000 0.218 134 A C 2.523 180.084 177.584 -0.037 0.000 1.175 134 A CA 1.075 53.094 52.037 -0.029 0.000 0.628 134 A CB -0.689 18.302 19.000 -0.015 0.000 0.814 134 A HN 0.131 nan 8.150 nan 0.000 0.444 135 V N -0.148 119.736 119.914 -0.050 0.000 2.295 135 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 135 V C 3.082 179.145 176.094 -0.052 0.000 1.049 135 V CA 1.963 64.231 62.300 -0.053 0.000 1.024 135 V CB -1.290 30.495 31.823 -0.063 0.000 0.648 135 V HN 0.619 nan 8.190 nan 0.000 0.447 136 A N 0.044 122.829 122.820 -0.059 0.000 1.883 136 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 136 A C 2.429 179.988 177.584 -0.040 0.000 1.186 136 A CA 2.425 54.431 52.037 -0.051 0.000 0.624 136 A CB -0.899 18.068 19.000 -0.055 0.000 0.822 136 A HN 0.598 nan 8.150 nan 0.000 0.444 137 A N -0.274 122.523 122.820 -0.038 0.000 1.902 137 A HA 0.150 4.468 4.320 -0.002 0.000 0.217 137 A C 2.530 180.094 177.584 -0.034 0.000 1.181 137 A CA 2.215 54.232 52.037 -0.033 0.000 0.623 137 A CB -1.075 17.909 19.000 -0.028 0.000 0.818 137 A HN 1.122 nan 8.150 nan 0.000 0.443 138 A N -0.639 122.160 122.820 -0.036 0.000 1.902 138 A HA -0.229 4.089 4.320 -0.002 0.000 0.217 138 A C 2.125 179.687 177.584 -0.037 0.000 1.181 138 A CA 1.714 53.729 52.037 -0.038 0.000 0.623 138 A CB -0.610 18.365 19.000 -0.041 0.000 0.818 138 A HN 0.668 nan 8.150 nan 0.000 0.443 139 Q N -0.760 119.018 119.800 -0.036 0.000 2.124 139 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 139 Q C 2.324 178.307 176.000 -0.028 0.000 0.977 139 Q CA 1.377 57.161 55.803 -0.032 0.000 0.850 139 Q CB -0.194 28.525 28.738 -0.031 0.000 0.901 139 Q HN 0.609 nan 8.270 nan 0.000 0.429 140 R N 0.853 121.336 120.500 -0.029 0.000 2.096 140 R HA -0.123 4.215 4.340 -0.002 0.000 0.235 140 R C 1.409 177.694 176.300 -0.026 0.000 1.127 140 R CA 1.093 57.178 56.100 -0.026 0.000 0.968 140 R CB -0.041 30.244 30.300 -0.026 0.000 0.861 140 R HN 0.341 nan 8.270 nan 0.000 0.440 141 E N -0.728 119.455 120.200 -0.029 0.000 2.494 141 E HA 0.047 4.396 4.350 -0.002 0.000 0.193 141 E C 0.699 177.281 176.600 -0.030 0.000 1.074 141 E CA 0.306 56.688 56.400 -0.031 0.000 0.867 141 E CB 0.620 30.298 29.700 -0.036 0.000 0.924 141 E HN 0.569 nan 8.360 nan 0.000 0.502 142 G N 0.820 109.604 108.800 -0.027 0.000 2.218 142 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.216 142 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.216 142 G C 0.442 175.327 174.900 -0.026 0.000 0.994 142 G CA -0.168 44.917 45.100 -0.025 0.000 0.637 142 G HN 0.449 nan 8.290 nan 0.000 0.505 143 A N 0.254 123.055 122.820 -0.031 0.000 2.407 143 A HA 0.528 4.847 4.320 -0.002 0.000 0.248 143 A C 0.130 177.695 177.584 -0.031 0.000 1.082 143 A CA 0.792 52.809 52.037 -0.033 0.000 0.785 143 A CB 0.497 19.473 19.000 -0.041 0.000 1.020 143 A HN 0.527 nan 8.150 nan 0.000 0.489 144 D N 2.052 122.433 120.400 -0.031 0.000 2.485 144 D HA 0.337 4.976 4.640 -0.002 0.000 0.229 144 D C -0.708 175.566 176.300 -0.043 0.000 1.101 144 D CA -0.240 53.744 54.000 -0.027 0.000 0.906 144 D CB 0.494 41.284 40.800 -0.016 0.000 1.019 144 D HN 0.114 nan 8.370 nan 0.000 0.516 145 V N 6.294 126.176 119.914 -0.053 0.000 2.381 145 V HA 0.022 4.141 4.120 -0.002 0.000 0.257 145 V C 1.928 177.957 176.094 -0.108 0.000 1.057 145 V CA -0.125 62.123 62.300 -0.087 0.000 1.013 145 V CB 0.491 32.269 31.823 -0.075 0.000 1.069 145 V HN 0.586 nan 8.190 nan 0.000 0.484 146 L N 4.043 125.160 121.223 -0.176 0.000 2.046 146 L HA 0.146 4.484 4.340 -0.002 0.000 0.208 146 L C 1.290 177.964 176.870 -0.328 0.000 1.077 146 L CA 1.597 56.322 54.840 -0.192 0.000 0.747 146 L CB -0.387 41.526 42.059 -0.244 0.000 0.896 146 L HN 0.846 nan 8.230 nan 0.000 0.432 147 G N -1.680 106.768 108.800 -0.587 0.000 2.336 147 G HA2 0.345 4.303 3.960 -0.002 0.000 0.286 147 G HA3 0.345 4.303 3.960 -0.002 0.000 0.286 147 G C -1.919 172.762 174.900 -0.366 0.000 1.269 147 G CA -0.539 44.316 45.100 -0.409 0.000 0.873 147 G HN -0.256 nan 8.290 nan 0.000 0.494 148 V N -0.441 119.438 119.914 -0.059 0.000 2.823 148 V HA 0.770 4.889 4.120 -0.002 0.000 0.312 148 V C -0.445 175.750 176.094 0.169 0.000 1.072 148 V CA -0.673 61.658 62.300 0.051 0.000 0.937 148 V CB 1.834 33.771 31.823 0.190 0.000 1.013 148 V HN 0.819 nan 8.190 nan 0.000 0.430 149 V N 2.843 122.865 119.914 0.181 0.000 2.577 149 V HA 0.887 5.006 4.120 -0.002 0.000 0.303 149 V C 0.001 176.301 176.094 0.343 0.000 1.042 149 V CA -0.403 62.072 62.300 0.292 0.000 0.872 149 V CB 1.614 33.690 31.823 0.421 0.000 0.998 149 V HN 1.057 nan 8.190 nan 0.000 0.423 150 A N 3.858 126.828 122.820 0.249 0.000 2.384 150 A HA 0.829 5.148 4.320 -0.002 0.000 0.312 150 A C 0.640 178.278 177.584 0.090 0.000 1.113 150 A CA -0.644 51.528 52.037 0.224 0.000 0.779 150 A CB 1.208 20.259 19.000 0.085 0.000 1.307 150 A HN 0.726 nan 8.150 nan 0.000 0.436 151 I N -0.381 120.238 120.570 0.082 0.000 2.202 151 I HA -0.045 4.124 4.170 -0.002 0.000 0.242 151 I C 0.399 176.550 176.117 0.056 0.000 1.091 151 I CA 1.686 62.916 61.300 -0.117 0.000 1.368 151 I CB -0.053 37.894 38.000 -0.088 0.000 1.058 151 I HN 0.578 nan 8.210 nan 0.000 0.410 152 F N -0.564 119.323 119.950 -0.105 0.000 2.645 152 F HA 0.517 5.042 4.527 -0.003 0.000 0.310 152 F C -0.394 175.354 175.800 -0.088 0.000 1.102 152 F CA -0.776 57.176 58.000 -0.081 0.000 0.952 152 F CB 1.986 40.947 39.000 -0.065 0.000 1.326 152 F HN -0.368 nan 8.300 nan 0.000 0.456 153 T N 2.941 117.031 114.554 -0.775 0.000 2.933 153 T HA 0.349 4.698 4.350 -0.002 0.000 0.305 153 T C -0.424 173.910 174.700 -0.610 0.000 1.092 153 T CA -0.237 61.519 62.100 -0.573 0.000 1.008 153 T CB 0.771 69.448 68.868 -0.319 0.000 1.102 153 T HN 0.453 nan 8.240 nan 0.000 0.469 154 Y N 1.780 121.859 120.300 -0.368 0.000 2.583 154 Y HA 0.245 4.794 4.550 -0.003 0.000 0.293 154 Y C 1.651 177.318 175.900 -0.388 0.000 1.157 154 Y CA 0.187 58.094 58.100 -0.322 0.000 1.315 154 Y CB -0.642 37.726 38.460 -0.152 0.000 1.021 154 Y HN 0.840 nan 8.280 nan 0.000 0.536 155 E N -0.960 119.163 120.200 -0.129 0.000 2.586 155 E HA -0.236 4.113 4.350 -0.002 0.000 0.259 155 E C -0.665 175.858 176.600 -0.129 0.000 1.107 155 E CA -0.055 56.270 56.400 -0.126 0.000 0.754 155 E CB -1.806 27.836 29.700 -0.096 0.000 1.335 155 E HN 0.121 nan 8.360 nan 0.000 0.411 156 L N 0.179 121.345 121.223 -0.094 0.000 2.456 156 L HA 0.059 4.398 4.340 -0.002 0.000 0.272 156 L C -0.921 175.917 176.870 -0.053 0.000 1.189 156 L CA -1.029 53.756 54.840 -0.092 0.000 0.846 156 L CB 0.031 42.076 42.059 -0.025 0.000 1.111 156 L HN -0.136 nan 8.230 nan 0.000 0.475 157 P HA -0.155 nan 4.420 nan 0.000 0.215 157 P C 1.344 178.645 177.300 0.002 0.000 1.153 157 P CA 1.316 64.399 63.100 -0.028 0.000 0.853 157 P CB 0.228 31.907 31.700 -0.036 0.000 0.788 158 K N -0.465 119.937 120.400 0.004 0.000 2.034 158 K HA -0.210 4.108 4.320 -0.002 0.000 0.214 158 K C 2.093 178.729 176.600 0.060 0.000 1.051 158 K CA 1.861 58.163 56.287 0.025 0.000 0.931 158 K CB -0.781 31.734 32.500 0.026 0.000 0.715 158 K HN 0.028 nan 8.250 nan 0.000 0.446 159 A N 0.774 123.643 122.820 0.081 0.000 1.883 159 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 159 A C 2.280 180.014 177.584 0.249 0.000 1.186 159 A CA 2.605 54.751 52.037 0.182 0.000 0.624 159 A CB -1.328 17.759 19.000 0.144 0.000 0.822 159 A HN 0.572 nan 8.150 nan 0.000 0.444 160 T N -1.291 113.331 114.554 0.114 0.000 2.720 160 T HA -0.046 4.302 4.350 -0.002 0.000 0.268 160 T C 1.915 176.691 174.700 0.127 0.000 1.037 160 T CA 2.249 64.408 62.100 0.098 0.000 1.144 160 T CB -0.583 68.298 68.868 0.021 0.000 0.864 160 T HN 0.649 nan 8.240 nan 0.000 0.444 161 A N 1.855 124.726 122.820 0.085 0.000 1.877 161 A HA -0.086 4.232 4.320 -0.002 0.000 0.216 161 A C 2.305 179.926 177.584 0.061 0.000 1.186 161 A CA 1.899 53.972 52.037 0.060 0.000 0.620 161 A CB -1.143 17.877 19.000 0.033 0.000 0.822 161 A HN 0.781 nan 8.150 nan 0.000 0.443 162 N N -1.355 117.381 118.700 0.059 0.000 2.120 162 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 162 N C 1.454 176.929 175.510 -0.057 0.000 1.024 162 N CA 1.539 54.575 53.050 -0.023 0.000 0.852 162 N CB -0.306 38.138 38.487 -0.073 0.000 1.003 162 N HN 0.476 nan 8.380 nan 0.000 0.424 163 F N 1.356 121.302 119.950 -0.007 0.000 2.186 163 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 163 F C 2.461 178.262 175.800 0.002 0.000 1.090 163 F CA 0.967 58.966 58.000 -0.002 0.000 1.307 163 F CB -0.098 38.902 39.000 0.000 0.000 1.019 163 F HN 0.029 nan 8.300 nan 0.000 0.489 164 E N 0.289 120.596 120.200 0.178 0.000 2.031 164 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 164 E C 2.238 178.873 176.600 0.057 0.000 0.994 164 E CA 1.309 57.770 56.400 0.101 0.000 0.800 164 E CB -0.111 29.632 29.700 0.071 0.000 0.752 164 E HN 0.185 nan 8.360 nan 0.000 0.447 165 K N -0.066 120.354 120.400 0.033 0.000 2.103 165 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 165 K C 1.738 178.333 176.600 -0.008 0.000 1.048 165 K CA 1.286 57.577 56.287 0.006 0.000 0.930 165 K CB -0.083 32.413 32.500 -0.007 0.000 0.716 165 K HN 0.120 nan 8.250 nan 0.000 0.444 166 A N 0.072 122.875 122.820 -0.028 0.000 2.238 166 A HA 0.073 4.391 4.320 -0.002 0.000 0.208 166 A C 0.644 178.224 177.584 -0.007 0.000 1.177 166 A CA 0.737 52.746 52.037 -0.047 0.000 0.804 166 A CB -0.039 18.887 19.000 -0.123 0.000 0.823 166 A HN 0.308 nan 8.150 nan 0.000 0.482 167 S N -1.526 114.193 115.700 0.031 0.000 3.641 167 S HA -0.144 4.325 4.470 -0.002 0.000 0.346 167 S C -0.005 174.643 174.600 0.081 0.000 1.074 167 S CA 0.748 58.980 58.200 0.054 0.000 1.026 167 S CB -2.298 60.922 63.200 0.033 0.000 0.908 167 S HN 1.750 nan 8.310 nan 0.000 0.479 168 V N -0.167 119.827 119.914 0.133 0.000 2.459 168 V HA 0.721 4.839 4.120 -0.002 0.000 0.295 168 V C 0.041 176.311 176.094 0.295 0.000 1.029 168 V CA -0.986 61.424 62.300 0.183 0.000 0.874 168 V CB 1.858 33.763 31.823 0.138 0.000 0.985 168 V HN 0.176 nan 8.190 nan 0.000 0.438 169 K N 4.738 125.277 120.400 0.231 0.000 2.349 169 K HA 0.373 4.692 4.320 -0.002 0.000 0.288 169 K C -0.988 175.756 176.600 0.239 0.000 1.058 169 K CA -0.196 56.232 56.287 0.235 0.000 0.953 169 K CB 0.877 33.566 32.500 0.314 0.000 0.997 169 K HN 0.829 nan 8.250 nan 0.000 0.477 170 L N 4.799 126.053 121.223 0.051 0.000 2.346 170 L HA 0.494 4.833 4.340 -0.002 0.000 0.276 170 L C -1.377 175.461 176.870 -0.053 0.000 1.006 170 L CA -0.591 54.190 54.840 -0.099 0.000 0.817 170 L CB 1.981 43.626 42.059 -0.690 0.000 1.272 170 L HN 0.282 nan 8.230 nan 0.000 0.421 171 V N 2.683 122.616 119.914 0.031 0.000 2.709 171 V HA 0.750 4.869 4.120 -0.002 0.000 0.308 171 V C -0.363 175.732 176.094 0.003 0.000 1.062 171 V CA -0.264 62.041 62.300 0.008 0.000 0.901 171 V CB 2.163 34.013 31.823 0.044 0.000 1.003 171 V HN 0.901 nan 8.190 nan 0.000 0.425 172 T N 1.091 115.616 114.554 -0.049 0.000 2.876 172 T HA 0.635 4.984 4.350 -0.002 0.000 0.289 172 T C 0.799 175.449 174.700 -0.082 0.000 1.014 172 T CA -0.713 61.350 62.100 -0.060 0.000 0.986 172 T CB 1.622 70.438 68.868 -0.087 0.000 1.021 172 T HN 0.307 nan 8.240 nan 0.000 0.458 173 L N 1.062 122.198 121.223 -0.145 0.000 2.046 173 L HA 0.098 4.437 4.340 -0.002 0.000 0.208 173 L C 1.552 178.384 176.870 -0.063 0.000 1.077 173 L CA 0.917 55.655 54.840 -0.170 0.000 0.747 173 L CB -0.453 41.406 42.059 -0.333 0.000 0.896 173 L HN 0.783 nan 8.230 nan 0.000 0.432 174 S N -1.005 114.713 115.700 0.030 0.000 2.720 174 S HA 0.555 5.024 4.470 -0.002 0.000 0.287 174 S C -1.515 173.199 174.600 0.190 0.000 1.168 174 S CA -0.892 57.391 58.200 0.139 0.000 0.832 174 S CB 1.676 64.988 63.200 0.187 0.000 1.166 174 S HN 0.411 nan 8.310 nan 0.000 0.493 175 N N 0.396 119.226 118.700 0.216 0.000 2.591 175 N HA 0.167 4.905 4.740 -0.002 0.000 0.263 175 N C -0.065 175.534 175.510 0.148 0.000 1.308 175 N CA -0.603 52.425 53.050 -0.038 0.000 0.837 175 N CB 0.579 39.039 38.487 -0.045 0.000 1.548 175 N HN 0.598 nan 8.380 nan 0.000 0.493 176 Y N 1.845 122.010 120.300 -0.225 0.000 2.030 176 Y HA -0.317 4.231 4.550 -0.002 0.000 0.272 176 Y C 2.471 178.429 175.900 0.097 0.000 1.185 176 Y CA 2.940 61.069 58.100 0.048 0.000 1.120 176 Y CB -0.453 37.993 38.460 -0.022 0.000 0.955 176 Y HN 0.665 nan 8.280 nan 0.000 0.495 177 S N -0.302 115.525 115.700 0.211 0.000 2.359 177 S HA -0.312 4.157 4.470 -0.002 0.000 0.222 177 S C 1.897 176.516 174.600 0.032 0.000 1.038 177 S CA 1.737 59.996 58.200 0.098 0.000 1.051 177 S CB -0.544 62.711 63.200 0.091 0.000 0.944 177 S HN 0.561 nan 8.310 nan 0.000 0.433 178 E N 1.152 121.386 120.200 0.057 0.000 2.110 178 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 178 E C 1.923 178.539 176.600 0.026 0.000 0.988 178 E CA 0.809 57.232 56.400 0.039 0.000 0.804 178 E CB -0.422 29.306 29.700 0.047 0.000 0.745 178 E HN 0.499 nan 8.360 nan 0.000 0.458 179 L N 0.529 121.793 121.223 0.068 0.000 2.056 179 L HA -0.076 4.262 4.340 -0.002 0.000 0.207 179 L C 2.368 179.186 176.870 -0.086 0.000 1.078 179 L CA 1.675 56.519 54.840 0.006 0.000 0.749 179 L CB -0.376 41.742 42.059 0.098 0.000 0.901 179 L HN 0.405 nan 8.230 nan 0.000 0.433 180 I N -2.411 118.069 120.570 -0.150 0.000 2.439 180 I HA -0.221 3.947 4.170 -0.002 0.000 0.251 180 I C 2.483 178.552 176.117 -0.080 0.000 1.139 180 I CA 1.608 62.803 61.300 -0.174 0.000 1.438 180 I CB -0.693 37.124 38.000 -0.306 0.000 1.085 180 I HN 0.249 nan 8.210 nan 0.000 0.427 181 K N 1.878 122.247 120.400 -0.051 0.000 2.026 181 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 181 K C 2.036 178.631 176.600 -0.008 0.000 1.048 181 K CA 1.985 58.260 56.287 -0.019 0.000 0.929 181 K CB -0.177 32.318 32.500 -0.007 0.000 0.713 181 K HN 0.248 nan 8.250 nan 0.000 0.439 182 V N 1.501 121.407 119.914 -0.013 0.000 2.407 182 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 182 V C 2.496 178.608 176.094 0.029 0.000 1.055 182 V CA 1.908 64.207 62.300 -0.001 0.000 1.049 182 V CB -0.700 31.111 31.823 -0.021 0.000 0.662 182 V HN 0.560 nan 8.190 nan 0.000 0.455 183 A N -0.565 122.256 122.820 0.003 0.000 1.908 183 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 183 A C 2.376 180.038 177.584 0.129 0.000 1.181 183 A CA 2.215 54.297 52.037 0.075 0.000 0.627 183 A CB -0.478 18.511 19.000 -0.019 0.000 0.818 183 A HN 0.477 nan 8.150 nan 0.000 0.445 184 K N -0.307 120.125 120.400 0.053 0.000 2.001 184 K HA -0.089 4.229 4.320 -0.002 0.000 0.208 184 K C 1.945 178.567 176.600 0.037 0.000 1.048 184 K CA 1.646 57.958 56.287 0.041 0.000 0.932 184 K CB -0.399 32.112 32.500 0.018 0.000 0.715 184 K HN 0.255 nan 8.250 nan 0.000 0.437 185 V N 1.829 121.762 119.914 0.032 0.000 2.324 185 V HA -0.246 3.872 4.120 -0.002 0.000 0.250 185 V C 2.089 178.199 176.094 0.027 0.000 1.060 185 V CA 1.706 64.020 62.300 0.023 0.000 1.042 185 V CB -0.372 31.463 31.823 0.020 0.000 0.650 185 V HN 0.412 nan 8.190 nan 0.000 0.450 186 Q N -0.477 119.363 119.800 0.067 0.000 2.444 186 Q HA 0.169 4.507 4.340 -0.002 0.000 0.206 186 Q C 1.774 177.740 176.000 -0.057 0.000 0.948 186 Q CA 0.852 56.690 55.803 0.057 0.000 0.946 186 Q CB 0.195 29.060 28.738 0.211 0.000 1.027 186 Q HN 0.808 nan 8.270 nan 0.000 0.513 187 G N 0.381 109.163 108.800 -0.030 0.000 2.159 187 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.256 187 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.256 187 G C 0.525 175.340 174.900 -0.142 0.000 0.977 187 G CA 0.406 45.448 45.100 -0.097 0.000 0.652 187 G HN 0.419 nan 8.290 nan 0.000 0.531 188 Y N 0.388 120.671 120.300 -0.028 0.000 2.439 188 Y HA 0.326 4.874 4.550 -0.003 0.000 0.292 188 Y C 1.892 177.783 175.900 -0.016 0.000 1.130 188 Y CA 1.438 59.523 58.100 -0.025 0.000 1.254 188 Y CB 0.124 38.562 38.460 -0.037 0.000 1.000 188 Y HN 0.665 nan 8.280 nan 0.000 0.554 189 I N -3.259 117.379 120.570 0.113 0.000 3.102 189 I HA 0.487 4.656 4.170 -0.002 0.000 0.310 189 I C -1.330 174.808 176.117 0.034 0.000 1.246 189 I CA -1.440 59.898 61.300 0.064 0.000 0.979 189 I CB 2.330 40.363 38.000 0.054 0.000 1.267 189 I HN -0.197 nan 8.210 nan 0.000 0.451 190 D N 2.413 122.829 120.400 0.026 0.000 2.616 190 D HA 0.607 5.245 4.640 -0.002 0.000 0.260 190 D C 1.072 177.385 176.300 0.021 0.000 1.158 190 D CA -0.182 53.828 54.000 0.017 0.000 1.085 190 D CB 1.023 41.831 40.800 0.012 0.000 1.222 190 D HN 0.702 nan 8.370 nan 0.000 0.626 191 A N 0.075 122.906 122.820 0.018 0.000 1.873 191 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 191 A C 1.668 179.270 177.584 0.029 0.000 1.193 191 A CA 2.425 54.474 52.037 0.021 0.000 0.629 191 A CB -1.239 17.771 19.000 0.017 0.000 0.826 191 A HN 0.638 nan 8.150 nan 0.000 0.447 192 D N -0.636 119.782 120.400 0.030 0.000 2.126 192 D HA -0.116 4.522 4.640 -0.002 0.000 0.190 192 D C 2.106 178.440 176.300 0.056 0.000 1.001 192 D CA 1.797 55.822 54.000 0.041 0.000 0.841 192 D CB -0.772 40.050 40.800 0.036 0.000 0.949 192 D HN 0.437 nan 8.370 nan 0.000 0.446 193 G N 0.419 109.248 108.800 0.049 0.000 2.440 193 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 193 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 193 G C 1.572 176.498 174.900 0.043 0.000 1.154 193 G CA 0.912 46.044 45.100 0.053 0.000 0.767 193 G HN 0.282 nan 8.290 nan 0.000 0.552 194 L N 1.639 122.880 121.223 0.030 0.000 2.042 194 L HA -0.067 4.271 4.340 -0.002 0.000 0.210 194 L C 3.113 180.008 176.870 0.042 0.000 1.076 194 L CA 2.951 57.802 54.840 0.018 0.000 0.749 194 L CB -1.001 41.066 42.059 0.014 0.000 0.893 194 L HN 0.381 nan 8.230 nan 0.000 0.432 195 T N -3.295 111.294 114.554 0.059 0.000 2.904 195 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 195 T C 2.028 176.801 174.700 0.122 0.000 1.059 195 T CA 1.349 63.496 62.100 0.079 0.000 1.137 195 T CB -0.724 68.186 68.868 0.071 0.000 0.879 195 T HN 0.376 nan 8.240 nan 0.000 0.467 196 L N 0.101 121.409 121.223 0.142 0.000 2.083 196 L HA 0.088 4.427 4.340 -0.002 0.000 0.209 196 L C 2.742 179.723 176.870 0.186 0.000 1.083 196 L CA 1.073 56.060 54.840 0.244 0.000 0.752 196 L CB -0.479 41.754 42.059 0.291 0.000 0.899 196 L HN 0.256 nan 8.230 nan 0.000 0.433 197 L N -0.657 120.616 121.223 0.083 0.000 2.093 197 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 197 L C 2.553 179.558 176.870 0.224 0.000 1.085 197 L CA 1.241 56.123 54.840 0.069 0.000 0.755 197 L CB -0.331 41.700 42.059 -0.047 0.000 0.904 197 L HN 0.182 nan 8.230 nan 0.000 0.435 198 K N -0.118 120.384 120.400 0.169 0.000 2.097 198 K HA -0.195 4.124 4.320 -0.002 0.000 0.205 198 K C 2.153 178.844 176.600 0.152 0.000 1.050 198 K CA 1.137 57.532 56.287 0.180 0.000 0.938 198 K CB 0.022 32.592 32.500 0.116 0.000 0.718 198 K HN 0.023 nan 8.250 nan 0.000 0.442 199 K N 0.422 120.925 120.400 0.171 0.000 2.026 199 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 199 K C 1.760 178.467 176.600 0.179 0.000 1.048 199 K CA 1.344 57.749 56.287 0.197 0.000 0.929 199 K CB -0.290 32.391 32.500 0.301 0.000 0.713 199 K HN 0.040 nan 8.250 nan 0.000 0.439 200 F N 1.724 121.641 119.950 -0.054 0.000 2.161 200 F HA -0.213 4.313 4.527 -0.003 0.000 0.300 200 F C 1.975 177.613 175.800 -0.270 0.000 1.089 200 F CA 1.811 59.587 58.000 -0.373 0.000 1.282 200 F CB -0.135 38.332 39.000 -0.887 0.000 1.010 200 F HN -0.029 nan 8.300 nan 0.000 0.485 201 K N 0.718 120.966 120.400 -0.253 0.000 2.148 201 K HA -0.207 4.112 4.320 -0.002 0.000 0.204 201 K C 2.067 178.496 176.600 -0.286 0.000 1.050 201 K CA 1.673 57.713 56.287 -0.411 0.000 0.942 201 K CB -0.541 31.791 32.500 -0.280 0.000 0.724 201 K HN 0.560 nan 8.250 nan 0.000 0.446 202 E N -0.268 119.845 120.200 -0.146 0.000 2.299 202 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 202 E C -0.288 176.258 176.600 -0.090 0.000 0.998 202 E CA 0.490 56.839 56.400 -0.085 0.000 0.851 202 E CB 0.147 29.838 29.700 -0.014 0.000 0.795 202 E HN 0.187 nan 8.360 nan 0.000 0.492 203 N N 0.551 119.180 118.700 -0.119 0.000 2.905 203 N HA 0.004 4.742 4.740 -0.002 0.000 0.255 203 N C -1.131 174.341 175.510 -0.063 0.000 1.199 203 N CA -0.131 52.874 53.050 -0.074 0.000 0.911 203 N CB 1.513 40.013 38.487 0.022 0.000 1.550 203 N HN -0.076 nan 8.380 nan 0.000 0.599 204 Q N 1.377 121.040 119.800 -0.228 0.000 2.362 204 Q HA 0.150 4.489 4.340 -0.002 0.000 0.215 204 Q C 0.377 176.554 176.000 0.296 0.000 0.944 204 Q CA 0.797 56.474 55.803 -0.210 0.000 0.964 204 Q CB 0.342 28.827 28.738 -0.423 0.000 0.998 204 Q HN 0.635 nan 8.270 nan 0.000 0.488 205 E N -1.950 118.426 120.200 0.294 0.000 2.571 205 E HA -0.001 4.348 4.350 -0.002 0.000 0.204 205 E C 0.731 177.401 176.600 0.116 0.000 0.851 205 E CA 0.839 57.361 56.400 0.204 0.000 1.358 205 E CB 0.801 30.566 29.700 0.107 0.000 1.327 205 E HN 0.324 nan 8.360 nan 0.000 0.665 206 T N -0.595 114.036 114.554 0.128 0.000 3.186 206 T HA 0.041 4.389 4.350 -0.002 0.000 0.257 206 T C 1.242 175.991 174.700 0.081 0.000 1.029 206 T CA -0.663 61.465 62.100 0.046 0.000 0.916 206 T CB -0.496 68.399 68.868 0.045 0.000 1.041 206 T HN 0.339 nan 8.240 nan 0.000 0.562 207 W N 1.215 122.550 121.300 0.057 0.000 2.467 207 W HA 0.109 4.768 4.660 -0.002 0.000 0.275 207 W C 0.834 177.384 176.519 0.053 0.000 1.239 207 W CA 0.188 57.578 57.345 0.076 0.000 1.266 207 W CB -0.609 28.948 29.460 0.160 0.000 1.112 207 W HN 0.361 nan 8.180 nan 0.000 0.576 208 Q N 0.959 120.339 119.800 -0.701 0.000 2.403 208 Q HA -0.003 4.336 4.340 -0.002 0.000 0.203 208 Q C -0.167 175.657 176.000 -0.292 0.000 0.932 208 Q CA 0.322 55.725 55.803 -0.666 0.000 0.945 208 Q CB 0.102 28.265 28.738 -0.958 0.000 1.045 208 Q HN 0.119 nan 8.270 nan 0.000 0.511 209 D N 0.000 120.298 120.400 -0.171 0.000 6.856 209 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 209 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 209 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683