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 3jyv_1_C DATA FIRST_RESID 6 DATA SEQUENCE SKKRKLVADG VFYAELNEFF TRELAEEGYS GVEVRVTPTK TEVIIRATRT DATA SEQUENCE QDVLGENGRR INELTLLVQK RFKYAPGTIV LYAERVQDRG LSAVAQAESM DATA SEQUENCE KFKLLNGLAI RRAAYGVVRY VMESGAKGCE VVVSGKLRAA RAKAMKFADG DATA SEQUENCE FLIHSGQPVN DFIDTATRHV LMRQGVLGIK VKIMRDPA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.622 174.600 0.037 0.000 1.055 6 S CA 0.000 58.219 58.200 0.032 0.000 1.107 6 S CB 0.000 63.216 63.200 0.026 0.000 0.593 7 K N 1.293 121.712 120.400 0.032 0.000 6.451 7 K HA -0.095 4.225 4.320 0.000 0.000 0.695 7 K C 0.057 176.672 176.600 0.024 0.000 1.739 7 K CA 0.869 57.173 56.287 0.029 0.000 1.661 7 K CB -0.590 31.933 32.500 0.038 0.000 1.886 7 K HN 0.478 nan 8.250 nan 0.000 0.334 8 K N 2.293 122.703 120.400 0.017 0.000 2.128 8 K HA 0.054 4.375 4.320 0.000 0.000 0.202 8 K C 1.278 177.884 176.600 0.010 0.000 1.050 8 K CA 0.623 56.919 56.287 0.013 0.000 0.966 8 K CB 0.271 32.777 32.500 0.010 0.000 0.759 8 K HN 0.425 nan 8.250 nan 0.000 0.454 9 R N 0.852 121.356 120.500 0.006 0.000 1.583 9 R HA 0.097 4.437 4.340 0.000 0.000 0.123 9 R C 0.269 176.568 176.300 -0.001 0.000 1.213 9 R CA 0.465 56.565 56.100 0.001 0.000 1.768 9 R CB -0.228 30.070 30.300 -0.003 0.000 0.787 9 R HN -0.098 nan 8.270 nan 0.000 0.619 10 K N 2.396 122.791 120.400 -0.008 0.000 2.292 10 K HA 0.118 4.438 4.320 0.000 0.000 0.290 10 K C 0.581 177.174 176.600 -0.011 0.000 1.083 10 K CA -0.203 56.075 56.287 -0.015 0.000 0.918 10 K CB 0.746 33.228 32.500 -0.029 0.000 1.089 10 K HN 0.182 nan 8.250 nan 0.000 0.473 11 L N 2.943 124.165 121.223 -0.003 0.000 2.416 11 L HA 0.001 4.341 4.340 0.000 0.000 0.216 11 L C 1.597 178.461 176.870 -0.010 0.000 1.098 11 L CA 0.863 55.709 54.840 0.009 0.000 0.840 11 L CB 0.038 42.114 42.059 0.028 0.000 0.981 11 L HN 0.387 nan 8.230 nan 0.000 0.462 12 V N 0.024 119.926 119.914 -0.020 0.000 3.620 12 V HA 0.174 4.294 4.120 0.000 0.000 0.286 12 V C 1.885 177.945 176.094 -0.056 0.000 1.288 12 V CA 0.851 63.133 62.300 -0.031 0.000 1.178 12 V CB 0.248 32.057 31.823 -0.022 0.000 0.986 12 V HN 0.322 nan 8.190 nan 0.000 0.431 13 A N 0.449 123.227 122.820 -0.071 0.000 1.919 13 A HA 0.030 4.350 4.320 0.000 0.000 0.211 13 A C 1.982 179.484 177.584 -0.138 0.000 1.310 13 A CA 0.890 52.868 52.037 -0.099 0.000 0.651 13 A CB -0.354 18.591 19.000 -0.093 0.000 0.996 13 A HN 0.632 nan 8.150 nan 0.000 0.479 14 D N -0.337 119.965 120.400 -0.163 0.000 2.194 14 D HA -0.011 4.629 4.640 0.000 0.000 0.204 14 D C 1.814 177.693 176.300 -0.703 0.000 0.964 14 D CA 1.300 55.115 54.000 -0.308 0.000 0.846 14 D CB -0.803 39.898 40.800 -0.164 0.000 0.962 14 D HN 0.340 nan 8.370 nan 0.000 0.490 15 G N 1.600 110.188 108.800 -0.353 0.000 2.422 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 15 G C 1.903 176.726 174.900 -0.130 0.000 1.146 15 G CA 1.703 46.692 45.100 -0.185 0.000 0.769 15 G HN 0.382 nan 8.290 nan 0.000 0.547 16 V N -2.800 117.050 119.914 -0.107 0.000 2.951 16 V HA 0.221 4.341 4.120 0.000 0.000 0.255 16 V C 2.279 178.367 176.094 -0.009 0.000 1.088 16 V CA 0.998 63.273 62.300 -0.040 0.000 1.109 16 V CB -0.606 31.193 31.823 -0.041 0.000 0.724 16 V HN 0.141 nan 8.190 nan 0.000 0.471 17 F N 1.099 120.896 119.950 -0.255 0.000 2.259 17 F HA 0.074 4.601 4.527 0.000 0.000 0.298 17 F C 2.089 177.858 175.800 -0.052 0.000 1.088 17 F CA 0.850 58.739 58.000 -0.184 0.000 1.358 17 F CB -0.382 38.487 39.000 -0.219 0.000 1.040 17 F HN 0.210 nan 8.300 nan 0.000 0.505 18 Y N 0.073 120.388 120.300 0.024 0.000 2.181 18 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 18 Y C 2.652 178.542 175.900 -0.017 0.000 1.146 18 Y CA 0.736 58.817 58.100 -0.032 0.000 1.164 18 Y CB -1.675 36.806 38.460 0.035 0.000 0.982 18 Y HN 0.097 nan 8.280 nan 0.000 0.515 19 A N 0.144 123.050 122.820 0.142 0.000 1.930 19 A HA -0.169 4.151 4.320 0.000 0.000 0.217 19 A C 2.112 179.719 177.584 0.038 0.000 1.175 19 A CA 1.589 53.681 52.037 0.090 0.000 0.627 19 A CB -0.600 18.434 19.000 0.058 0.000 0.815 19 A HN 0.498 nan 8.150 nan 0.000 0.443 20 E N -0.590 119.591 120.200 -0.031 0.000 2.077 20 E HA -0.168 4.182 4.350 0.000 0.000 0.193 20 E C 1.779 178.407 176.600 0.047 0.000 0.989 20 E CA 1.066 57.400 56.400 -0.110 0.000 0.800 20 E CB -0.223 29.324 29.700 -0.255 0.000 0.746 20 E HN 0.427 nan 8.360 nan 0.000 0.452 21 L N 1.498 122.725 121.223 0.007 0.000 2.093 21 L HA -0.168 4.172 4.340 0.000 0.000 0.208 21 L C 1.825 178.829 176.870 0.223 0.000 1.085 21 L CA 1.383 56.268 54.840 0.075 0.000 0.755 21 L CB -0.507 41.545 42.059 -0.012 0.000 0.904 21 L HN 0.100 nan 8.230 nan 0.000 0.435 22 N N -0.538 118.292 118.700 0.216 0.000 2.188 22 N HA -0.145 4.595 4.740 0.000 0.000 0.184 22 N C 1.640 177.241 175.510 0.151 0.000 1.018 22 N CA 0.857 54.062 53.050 0.259 0.000 0.858 22 N CB -0.147 38.472 38.487 0.219 0.000 0.989 22 N HN 0.326 nan 8.380 nan 0.000 0.426 23 E N -0.060 120.203 120.200 0.105 0.000 2.338 23 E HA -0.097 4.253 4.350 0.000 0.000 0.197 23 E C 1.481 178.115 176.600 0.056 0.000 1.007 23 E CA 0.186 56.624 56.400 0.064 0.000 0.849 23 E CB -0.220 29.514 29.700 0.057 0.000 0.774 23 E HN 0.331 nan 8.360 nan 0.000 0.506 24 F N 0.201 120.060 119.950 -0.153 0.000 2.094 24 F HA -0.072 4.455 4.527 0.000 0.000 0.291 24 F C 1.792 177.293 175.800 -0.498 0.000 1.109 24 F CA 1.101 58.880 58.000 -0.368 0.000 1.221 24 F CB -0.364 38.229 39.000 -0.677 0.000 1.014 24 F HN -0.114 nan 8.300 nan 0.000 0.473 25 F N 0.115 119.984 119.950 -0.134 0.000 2.780 25 F HA -0.037 4.490 4.527 0.000 0.000 0.299 25 F C 2.406 177.697 175.800 -0.849 0.000 1.146 25 F CA 0.895 58.640 58.000 -0.425 0.000 1.428 25 F CB -0.879 37.979 39.000 -0.238 0.000 1.115 25 F HN 0.009 nan 8.300 nan 0.000 0.583 26 T N -1.884 112.350 114.554 -0.534 0.000 2.857 26 T HA -0.138 4.212 4.350 0.000 0.000 0.266 26 T C 2.170 176.703 174.700 -0.277 0.000 1.048 26 T CA 0.695 62.523 62.100 -0.453 0.000 1.139 26 T CB -0.128 68.650 68.868 -0.149 0.000 0.874 26 T HN 0.139 nan 8.240 nan 0.000 0.455 27 R N 1.010 121.352 120.500 -0.263 0.000 2.075 27 R HA 0.072 4.412 4.340 0.000 0.000 0.220 27 R C 2.239 178.387 176.300 -0.254 0.000 1.118 27 R CA 0.908 56.881 56.100 -0.211 0.000 0.986 27 R CB -0.222 29.963 30.300 -0.190 0.000 0.884 27 R HN 0.386 nan 8.270 nan 0.000 0.439 28 E N 0.670 120.632 120.200 -0.397 0.000 2.016 28 E HA -0.138 4.212 4.350 0.000 0.000 0.190 28 E C 1.489 177.973 176.600 -0.193 0.000 0.985 28 E CA 0.811 56.984 56.400 -0.380 0.000 0.802 28 E CB -0.190 29.104 29.700 -0.677 0.000 0.762 28 E HN 0.111 nan 8.360 nan 0.000 0.448 29 L N 0.897 122.035 121.223 -0.142 0.000 2.688 29 L HA 0.167 4.507 4.340 0.000 0.000 0.234 29 L C 1.436 178.302 176.870 -0.007 0.000 1.192 29 L CA 0.120 54.951 54.840 -0.016 0.000 0.984 29 L CB -0.283 41.840 42.059 0.107 0.000 1.232 29 L HN -0.022 nan 8.230 nan 0.000 0.465 30 A N -0.768 122.017 122.820 -0.058 0.000 1.854 30 A HA -0.139 4.181 4.320 0.000 0.000 0.214 30 A C 2.141 179.714 177.584 -0.018 0.000 1.192 30 A CA 1.438 53.462 52.037 -0.022 0.000 0.611 30 A CB -0.219 18.754 19.000 -0.046 0.000 0.832 30 A HN 0.515 nan 8.150 nan 0.000 0.442 31 E N -0.373 119.797 120.200 -0.049 0.000 2.152 31 E HA -0.148 4.202 4.350 0.000 0.000 0.192 31 E C 1.834 178.402 176.600 -0.054 0.000 0.983 31 E CA 1.117 57.469 56.400 -0.080 0.000 0.818 31 E CB -0.128 29.523 29.700 -0.082 0.000 0.758 31 E HN 0.683 nan 8.360 nan 0.000 0.467 32 E N 0.011 120.201 120.200 -0.018 0.000 2.268 32 E HA -0.005 4.345 4.350 0.000 0.000 0.195 32 E C 0.484 177.097 176.600 0.021 0.000 0.995 32 E CA 0.720 57.121 56.400 0.003 0.000 0.836 32 E CB 0.291 30.003 29.700 0.021 0.000 0.763 32 E HN 0.275 nan 8.360 nan 0.000 0.491 33 G N 0.684 109.510 108.800 0.044 0.000 2.698 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.360 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.360 33 G C -1.003 173.968 174.900 0.119 0.000 1.005 33 G CA -0.738 44.395 45.100 0.055 0.000 1.293 33 G HN 0.140 nan 8.290 nan 0.000 0.590 34 Y N 2.244 122.545 120.300 0.002 0.000 2.346 34 Y HA 0.557 5.107 4.550 -0.000 0.000 0.330 34 Y C 1.391 177.300 175.900 0.016 0.000 1.178 34 Y CA 0.425 58.535 58.100 0.016 0.000 1.331 34 Y CB 1.535 40.018 38.460 0.039 0.000 1.253 34 Y HN 0.772 nan 8.280 nan 0.000 0.529 35 S N 2.026 117.420 115.700 -0.510 0.000 3.608 35 S HA 0.712 5.182 4.470 0.000 0.000 0.234 35 S C 0.463 174.619 174.600 -0.740 0.000 1.077 35 S CA 0.203 58.129 58.200 -0.458 0.000 0.827 35 S CB 0.276 63.354 63.200 -0.204 0.000 0.964 35 S HN 1.130 nan 8.310 nan 0.000 0.547 36 G N 0.305 108.695 108.800 -0.683 0.000 2.466 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 36 G C -2.120 172.660 174.900 -0.200 0.000 1.460 36 G CA -0.282 44.530 45.100 -0.479 0.000 0.791 36 G HN 0.653 nan 8.290 nan 0.000 0.505 37 V N 0.085 119.968 119.914 -0.051 0.000 2.680 37 V HA 0.661 4.781 4.120 0.000 0.000 0.309 37 V C -0.183 175.896 176.094 -0.026 0.000 1.052 37 V CA -0.767 61.518 62.300 -0.025 0.000 0.908 37 V CB 1.808 33.652 31.823 0.034 0.000 1.001 37 V HN 0.874 nan 8.190 nan 0.000 0.431 38 E N 2.900 123.082 120.200 -0.030 0.000 2.151 38 E HA 0.590 4.940 4.350 0.000 0.000 0.275 38 E C -1.039 175.556 176.600 -0.009 0.000 0.936 38 E CA -0.614 55.768 56.400 -0.030 0.000 0.777 38 E CB 1.853 31.538 29.700 -0.025 0.000 1.108 38 E HN 0.635 nan 8.360 nan 0.000 0.401 39 V N 2.421 122.313 119.914 -0.038 0.000 2.266 39 V HA 0.518 4.638 4.120 0.000 0.000 0.266 39 V C -0.304 175.780 176.094 -0.016 0.000 1.036 39 V CA -0.978 61.322 62.300 0.000 0.000 0.828 39 V CB 0.317 32.152 31.823 0.020 0.000 1.081 39 V HN 0.561 nan 8.190 nan 0.000 0.449 40 R N 2.218 122.735 120.500 0.029 0.000 2.340 40 R HA 0.659 4.999 4.340 0.000 0.000 0.300 40 R C -0.534 175.822 176.300 0.093 0.000 1.069 40 R CA -0.240 55.884 56.100 0.039 0.000 0.984 40 R CB 1.805 32.124 30.300 0.033 0.000 1.003 40 R HN 0.616 nan 8.270 nan 0.000 0.459 41 V N 3.364 123.342 119.914 0.108 0.000 2.370 41 V HA 0.273 4.393 4.120 0.000 0.000 0.283 41 V C 0.126 176.283 176.094 0.106 0.000 1.023 41 V CA -0.539 61.850 62.300 0.148 0.000 0.857 41 V CB 1.590 33.536 31.823 0.205 0.000 0.985 41 V HN 0.784 nan 8.190 nan 0.000 0.443 42 T N 7.071 121.685 114.554 0.100 0.000 2.929 42 T HA 0.430 4.780 4.350 0.000 0.000 0.284 42 T C -2.587 172.156 174.700 0.073 0.000 1.014 42 T CA -1.368 60.778 62.100 0.076 0.000 1.051 42 T CB 1.719 70.630 68.868 0.071 0.000 1.028 42 T HN 0.384 nan 8.240 nan 0.000 0.485 43 P HA 0.110 nan 4.420 nan 0.000 0.266 43 P C 0.578 177.899 177.300 0.035 0.000 1.215 43 P CA 0.576 63.700 63.100 0.041 0.000 0.763 43 P CB -0.137 31.579 31.700 0.028 0.000 0.806 44 T N -0.062 114.509 114.554 0.027 0.000 4.146 44 T HA -0.289 4.061 4.350 0.000 0.000 0.336 44 T C -0.062 174.662 174.700 0.041 0.000 0.762 44 T CA 1.134 63.242 62.100 0.015 0.000 1.914 44 T CB -2.267 66.597 68.868 -0.007 0.000 1.897 44 T HN 0.689 nan 8.240 nan 0.000 0.862 45 K N 0.830 121.275 120.400 0.076 0.000 2.670 45 K HA 0.422 4.742 4.320 0.000 0.000 0.274 45 K C -0.009 176.673 176.600 0.136 0.000 1.068 45 K CA -0.053 56.292 56.287 0.096 0.000 0.967 45 K CB 1.423 33.970 32.500 0.078 0.000 1.297 45 K HN 0.447 nan 8.250 nan 0.000 0.477 46 T N -0.376 114.288 114.554 0.182 0.000 2.918 46 T HA 0.210 4.560 4.350 0.000 0.000 0.283 46 T C 0.965 175.761 174.700 0.161 0.000 1.001 46 T CA -0.599 61.624 62.100 0.204 0.000 1.041 46 T CB 1.892 70.930 68.868 0.283 0.000 1.028 46 T HN 0.701 nan 8.240 nan 0.000 0.511 47 E N 0.345 120.642 120.200 0.161 0.000 2.030 47 E HA 0.024 4.374 4.350 0.000 0.000 0.189 47 E C 0.115 176.815 176.600 0.167 0.000 0.974 47 E CA 0.734 57.254 56.400 0.200 0.000 0.807 47 E CB -0.021 29.787 29.700 0.180 0.000 0.771 47 E HN 0.612 nan 8.360 nan 0.000 0.451 48 V N 1.543 121.527 119.914 0.117 0.000 6.078 48 V HA -0.243 3.877 4.120 0.000 0.000 0.301 48 V C 0.189 176.302 176.094 0.032 0.000 0.571 48 V CA 0.929 63.264 62.300 0.057 0.000 0.625 48 V CB -2.150 29.714 31.823 0.068 0.000 0.271 48 V HN 0.402 nan 8.190 nan 0.000 0.788 49 I N 3.927 124.545 120.570 0.081 0.000 2.278 49 I HA 0.443 4.613 4.170 0.000 0.000 0.296 49 I C 0.767 176.860 176.117 -0.040 0.000 1.121 49 I CA -0.478 60.878 61.300 0.092 0.000 1.267 49 I CB 0.262 38.329 38.000 0.112 0.000 1.447 49 I HN 0.569 nan 8.210 nan 0.000 0.509 50 I N 5.119 125.611 120.570 -0.130 0.000 2.532 50 I HA 0.466 4.636 4.170 0.000 0.000 0.292 50 I C -0.614 175.448 176.117 -0.093 0.000 1.014 50 I CA -0.584 60.580 61.300 -0.226 0.000 1.340 50 I CB 0.912 38.601 38.000 -0.518 0.000 1.422 50 I HN 0.536 nan 8.210 nan 0.000 0.528 51 R N 5.298 125.759 120.500 -0.064 0.000 2.388 51 R HA 0.733 5.073 4.340 0.000 0.000 0.314 51 R C -0.926 175.371 176.300 -0.005 0.000 0.959 51 R CA -0.592 55.486 56.100 -0.038 0.000 0.851 51 R CB 1.888 32.151 30.300 -0.061 0.000 1.168 51 R HN 0.882 nan 8.270 nan 0.000 0.472 52 A N 0.965 123.793 122.820 0.014 0.000 2.354 52 A HA 0.432 4.752 4.320 0.000 0.000 0.321 52 A C 1.109 178.705 177.584 0.020 0.000 1.125 52 A CA -0.643 51.416 52.037 0.037 0.000 0.799 52 A CB 1.320 20.346 19.000 0.043 0.000 1.293 52 A HN 0.745 nan 8.150 nan 0.000 0.452 53 T N -0.839 113.728 114.554 0.022 0.000 2.851 53 T HA 0.044 4.394 4.350 0.000 0.000 0.262 53 T C 0.699 175.407 174.700 0.014 0.000 1.043 53 T CA 0.774 62.884 62.100 0.016 0.000 1.140 53 T CB -0.168 68.709 68.868 0.016 0.000 0.872 53 T HN 0.570 nan 8.240 nan 0.000 0.446 54 R N 2.166 122.673 120.500 0.012 0.000 2.246 54 R HA 0.397 4.737 4.340 0.000 0.000 0.332 54 R C 0.844 177.153 176.300 0.014 0.000 0.974 54 R CA 0.096 56.202 56.100 0.009 0.000 0.837 54 R CB 1.093 31.394 30.300 0.001 0.000 1.145 54 R HN 0.469 nan 8.270 nan 0.000 0.467 55 T N -1.562 113.001 114.554 0.016 0.000 3.060 55 T HA -0.091 4.259 4.350 0.000 0.000 0.249 55 T C 1.496 176.208 174.700 0.019 0.000 1.079 55 T CA -0.002 62.110 62.100 0.020 0.000 1.013 55 T CB 0.197 69.078 68.868 0.021 0.000 0.975 55 T HN 0.582 nan 8.240 nan 0.000 0.518 56 Q N 1.439 121.248 119.800 0.015 0.000 2.224 56 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 56 Q C 1.220 177.227 176.000 0.013 0.000 0.970 56 Q CA 1.405 57.216 55.803 0.013 0.000 0.865 56 Q CB -0.303 28.441 28.738 0.010 0.000 0.922 56 Q HN 0.448 nan 8.270 nan 0.000 0.445 57 D N 0.816 121.222 120.400 0.011 0.000 2.240 57 D HA -0.019 4.621 4.640 0.000 0.000 0.206 57 D C 2.110 178.420 176.300 0.016 0.000 0.963 57 D CA 0.761 54.767 54.000 0.009 0.000 0.863 57 D CB 0.340 41.141 40.800 0.002 0.000 0.973 57 D HN 0.131 nan 8.370 nan 0.000 0.501 58 V N 1.723 121.651 119.914 0.023 0.000 2.343 58 V HA -0.204 3.916 4.120 0.000 0.000 0.247 58 V C 2.602 178.719 176.094 0.037 0.000 1.051 58 V CA 1.173 63.495 62.300 0.036 0.000 1.036 58 V CB -0.447 31.400 31.823 0.040 0.000 0.654 58 V HN 0.134 nan 8.190 nan 0.000 0.451 59 L N -0.574 120.667 121.223 0.030 0.000 1.993 59 L HA 0.288 4.628 4.340 0.000 0.000 0.206 59 L C 1.551 178.435 176.870 0.024 0.000 1.074 59 L CA 1.425 56.282 54.840 0.029 0.000 0.746 59 L CB -0.939 41.135 42.059 0.026 0.000 0.896 59 L HN 0.568 nan 8.230 nan 0.000 0.435 60 G N -0.196 108.615 108.800 0.019 0.000 2.568 60 G HA2 -0.293 3.667 3.960 0.000 0.000 0.222 60 G HA3 -0.293 3.667 3.960 0.000 0.000 0.222 60 G C -0.336 174.572 174.900 0.013 0.000 1.321 60 G CA -0.164 44.945 45.100 0.015 0.000 0.893 60 G HN 0.287 nan 8.290 nan 0.000 0.569 61 E N 1.202 121.408 120.200 0.011 0.000 2.070 61 E HA 0.395 4.745 4.350 0.000 0.000 0.282 61 E C 0.744 177.351 176.600 0.011 0.000 1.104 61 E CA 0.418 56.824 56.400 0.010 0.000 0.876 61 E CB -0.605 29.100 29.700 0.008 0.000 1.055 61 E HN 0.590 nan 8.360 nan 0.000 0.401 62 N N 3.388 122.096 118.700 0.012 0.000 2.741 62 N HA -0.230 4.510 4.740 0.000 0.000 0.251 62 N C 0.347 175.866 175.510 0.015 0.000 1.112 62 N CA 0.655 53.712 53.050 0.013 0.000 0.750 62 N CB -1.125 37.368 38.487 0.011 0.000 1.119 62 N HN 0.807 nan 8.380 nan 0.000 0.561 63 G N -0.154 108.656 108.800 0.017 0.000 2.204 63 G HA2 -0.371 3.589 3.960 0.000 0.000 0.244 63 G HA3 -0.371 3.589 3.960 0.000 0.000 0.244 63 G C 0.806 175.717 174.900 0.019 0.000 1.062 63 G CA 0.552 45.663 45.100 0.020 0.000 0.798 63 G HN 0.749 nan 8.290 nan 0.000 0.496 64 R N -0.409 120.101 120.500 0.018 0.000 2.100 64 R HA 0.181 4.521 4.340 0.000 0.000 0.220 64 R C 2.183 178.497 176.300 0.023 0.000 1.091 64 R CA 1.001 57.112 56.100 0.018 0.000 0.986 64 R CB -0.145 30.164 30.300 0.014 0.000 0.888 64 R HN 0.355 nan 8.270 nan 0.000 0.444 65 R N 0.816 121.333 120.500 0.027 0.000 2.161 65 R HA 0.124 4.464 4.340 0.000 0.000 0.213 65 R C 2.101 178.432 176.300 0.053 0.000 1.055 65 R CA 0.574 56.696 56.100 0.036 0.000 0.996 65 R CB -0.090 30.228 30.300 0.029 0.000 0.901 65 R HN 0.351 nan 8.270 nan 0.000 0.456 66 I N 0.916 121.514 120.570 0.046 0.000 2.546 66 I HA -0.200 3.970 4.170 0.000 0.000 0.255 66 I C 1.517 177.659 176.117 0.042 0.000 1.163 66 I CA 1.302 62.633 61.300 0.052 0.000 1.457 66 I CB -0.052 37.970 38.000 0.037 0.000 1.092 66 I HN 0.269 nan 8.210 nan 0.000 0.434 67 N N 0.823 119.541 118.700 0.030 0.000 2.270 67 N HA -0.249 4.491 4.740 0.000 0.000 0.181 67 N C 1.841 177.367 175.510 0.026 0.000 1.016 67 N CA 1.324 54.385 53.050 0.019 0.000 0.870 67 N CB -0.035 38.460 38.487 0.013 0.000 0.979 67 N HN 0.402 nan 8.380 nan 0.000 0.431 68 E N 0.040 120.265 120.200 0.041 0.000 2.047 68 E HA -0.134 4.216 4.350 0.000 0.000 0.191 68 E C 1.841 178.494 176.600 0.088 0.000 0.987 68 E CA 0.884 57.315 56.400 0.051 0.000 0.799 68 E CB -0.100 29.630 29.700 0.051 0.000 0.752 68 E HN 0.369 nan 8.360 nan 0.000 0.449 69 L N 0.222 121.530 121.223 0.143 0.000 2.046 69 L HA -0.153 4.187 4.340 0.000 0.000 0.208 69 L C 2.844 179.796 176.870 0.138 0.000 1.077 69 L CA 1.623 56.633 54.840 0.282 0.000 0.747 69 L CB -0.498 41.784 42.059 0.371 0.000 0.896 69 L HN 0.251 nan 8.230 nan 0.000 0.432 70 T N -0.549 114.043 114.554 0.063 0.000 2.995 70 T HA -0.109 4.241 4.350 0.000 0.000 0.269 70 T C 1.770 176.420 174.700 -0.083 0.000 1.091 70 T CA 0.785 62.876 62.100 -0.014 0.000 1.128 70 T CB 0.019 68.876 68.868 -0.018 0.000 0.891 70 T HN 0.214 nan 8.240 nan 0.000 0.492 71 L N -0.105 121.078 121.223 -0.068 0.000 2.068 71 L HA 0.215 4.555 4.340 0.000 0.000 0.204 71 L C 2.224 178.999 176.870 -0.159 0.000 1.076 71 L CA 1.141 55.932 54.840 -0.081 0.000 0.753 71 L CB -0.134 41.903 42.059 -0.036 0.000 0.910 71 L HN 0.250 nan 8.230 nan 0.000 0.439 72 L N -1.269 119.839 121.223 -0.192 0.000 2.217 72 L HA -0.129 4.211 4.340 0.000 0.000 0.211 72 L C 2.344 178.719 176.870 -0.826 0.000 1.107 72 L CA 0.395 55.058 54.840 -0.295 0.000 0.783 72 L CB -0.189 41.854 42.059 -0.027 0.000 0.919 72 L HN 0.148 nan 8.230 nan 0.000 0.442 73 V N -0.680 118.556 119.914 -1.130 0.000 3.217 73 V HA -0.165 3.955 4.120 0.000 0.000 0.264 73 V C 2.072 177.650 176.094 -0.860 0.000 1.135 73 V CA 1.313 62.662 62.300 -1.585 0.000 1.142 73 V CB 0.058 31.103 31.823 -1.297 0.000 0.754 73 V HN 0.517 nan 8.190 nan 0.000 0.484 74 Q N -0.457 119.088 119.800 -0.424 0.000 2.226 74 Q HA 0.148 4.488 4.340 0.000 0.000 0.199 74 Q C 0.072 176.037 176.000 -0.059 0.000 0.945 74 Q CA 0.664 56.398 55.803 -0.114 0.000 0.861 74 Q CB 0.436 29.140 28.738 -0.057 0.000 0.953 74 Q HN 0.276 nan 8.270 nan 0.000 0.490 75 K N -0.100 120.223 120.400 -0.128 0.000 2.581 75 K HA 0.288 4.608 4.320 0.000 0.000 0.249 75 K C -0.169 176.425 176.600 -0.010 0.000 0.966 75 K CA -0.113 56.173 56.287 -0.003 0.000 0.811 75 K CB 2.069 34.576 32.500 0.012 0.000 1.223 75 K HN 0.224 nan 8.250 nan 0.000 0.438 76 R N 0.488 121.079 120.500 0.151 0.000 4.897 76 R HA 0.282 4.622 4.340 0.000 0.000 0.090 76 R C -0.583 175.923 176.300 0.343 0.000 0.661 76 R CA -0.266 55.952 56.100 0.196 0.000 1.205 76 R CB 0.818 31.215 30.300 0.162 0.000 1.492 76 R HN 0.206 nan 8.270 nan 0.000 0.398 77 F N 2.783 122.884 119.950 0.252 0.000 2.651 77 F HA 0.438 4.965 4.527 0.000 0.000 0.329 77 F C -1.282 174.528 175.800 0.016 0.000 1.186 77 F CA -0.906 57.165 58.000 0.118 0.000 1.046 77 F CB 1.732 40.777 39.000 0.074 0.000 1.296 77 F HN 0.170 nan 8.300 nan 0.000 0.497 78 K N 5.174 125.175 120.400 -0.666 0.000 3.898 78 K HA -0.227 4.093 4.320 0.000 0.000 0.282 78 K C -1.987 174.166 176.600 -0.746 0.000 1.014 78 K CA 0.923 56.784 56.287 -0.710 0.000 0.848 78 K CB -1.782 30.233 32.500 -0.808 0.000 1.469 78 K HN 0.716 nan 8.250 nan 0.000 0.446 79 Y N -1.139 119.107 120.300 -0.091 0.000 2.552 79 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 79 Y C 0.195 176.090 175.900 -0.009 0.000 1.094 79 Y CA -0.537 57.586 58.100 0.038 0.000 1.028 79 Y CB 1.902 40.373 38.460 0.017 0.000 1.321 79 Y HN 0.288 nan 8.280 nan 0.000 0.456 80 A N 3.736 126.632 122.820 0.127 0.000 2.295 80 A HA 0.703 5.023 4.320 0.000 0.000 0.318 80 A C -2.108 175.393 177.584 -0.138 0.000 1.134 80 A CA -1.526 50.374 52.037 -0.227 0.000 0.827 80 A CB 0.690 19.242 19.000 -0.746 0.000 1.136 80 A HN 0.487 nan 8.150 nan 0.000 0.493 81 P HA 0.144 nan 4.420 nan 0.000 0.200 81 P C 1.197 178.457 177.300 -0.067 0.000 1.198 81 P CA 2.069 65.133 63.100 -0.059 0.000 0.892 81 P CB 0.094 31.761 31.700 -0.056 0.000 0.724 82 G N -2.054 106.689 108.800 -0.094 0.000 2.729 82 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 82 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 82 G C 0.109 175.000 174.900 -0.015 0.000 1.252 82 G CA 0.669 45.729 45.100 -0.066 0.000 0.751 82 G HN 0.539 nan 8.290 nan 0.000 0.527 83 T N 0.777 115.333 114.554 0.004 0.000 3.850 83 T HA -0.111 4.239 4.350 0.000 0.000 0.384 83 T C 0.286 175.002 174.700 0.026 0.000 0.761 83 T CA 1.230 63.336 62.100 0.008 0.000 2.067 83 T CB -1.945 66.924 68.868 0.001 0.000 1.777 83 T HN 1.927 nan 8.240 nan 0.000 0.835 84 I N -1.344 119.251 120.570 0.042 0.000 3.204 84 I HA 0.902 5.072 4.170 0.000 0.000 0.313 84 I C 0.685 176.802 176.117 0.001 0.000 1.082 84 I CA -1.371 59.965 61.300 0.059 0.000 1.033 84 I CB 1.558 39.635 38.000 0.129 0.000 1.304 84 I HN 0.189 nan 8.210 nan 0.000 0.536 85 V N 0.683 120.576 119.914 -0.036 0.000 3.181 85 V HA 0.774 4.894 4.120 0.000 0.000 0.314 85 V C -0.726 175.218 176.094 -0.250 0.000 1.173 85 V CA -0.923 61.266 62.300 -0.184 0.000 1.052 85 V CB 1.827 33.488 31.823 -0.271 0.000 1.123 85 V HN 0.901 nan 8.190 nan 0.000 0.454 86 L N 0.546 121.478 121.223 -0.485 0.000 2.513 86 L HA 0.697 5.037 4.340 0.000 0.000 0.261 86 L C -2.076 174.443 176.870 -0.585 0.000 0.945 86 L CA -0.282 54.347 54.840 -0.352 0.000 0.848 86 L CB 2.277 44.277 42.059 -0.098 0.000 1.334 86 L HN 0.823 nan 8.230 nan 0.000 0.407 87 Y N 2.825 123.121 120.300 -0.006 0.000 2.462 87 Y HA 0.748 5.298 4.550 0.000 0.000 0.346 87 Y C 0.071 175.952 175.900 -0.032 0.000 0.976 87 Y CA -0.822 57.271 58.100 -0.011 0.000 1.044 87 Y CB 2.356 40.808 38.460 -0.013 0.000 1.230 87 Y HN 0.608 nan 8.280 nan 0.000 0.455 88 A N 2.576 125.476 122.820 0.134 0.000 2.273 88 A HA 0.598 4.918 4.320 0.000 0.000 0.320 88 A C -0.754 176.865 177.584 0.059 0.000 1.358 88 A CA -0.515 51.559 52.037 0.062 0.000 0.910 88 A CB 0.516 19.543 19.000 0.046 0.000 1.159 88 A HN 0.667 nan 8.150 nan 0.000 0.526 89 E N 1.813 122.033 120.200 0.034 0.000 2.212 89 E HA 0.566 4.917 4.350 0.000 0.000 0.270 89 E C -0.349 176.254 176.600 0.006 0.000 0.956 89 E CA -0.539 55.870 56.400 0.016 0.000 0.825 89 E CB 0.888 30.589 29.700 0.002 0.000 1.167 89 E HN 0.583 nan 8.360 nan 0.000 0.400 90 R N 1.448 121.950 120.500 0.003 0.000 2.404 90 R HA 0.446 4.786 4.340 0.000 0.000 0.291 90 R C -0.688 175.610 176.300 -0.002 0.000 1.025 90 R CA -0.873 55.229 56.100 0.003 0.000 0.991 90 R CB 1.347 31.649 30.300 0.005 0.000 1.053 90 R HN 0.271 nan 8.270 nan 0.000 0.479 91 V N 4.170 124.084 119.914 0.000 0.000 2.488 91 V HA 0.038 4.158 4.120 0.000 0.000 0.277 91 V C 0.137 176.234 176.094 0.006 0.000 1.046 91 V CA -0.377 61.923 62.300 -0.001 0.000 0.986 91 V CB 1.178 33.000 31.823 -0.001 0.000 0.989 91 V HN 0.578 nan 8.190 nan 0.000 0.475 92 Q N 3.423 123.224 119.800 0.003 0.000 2.294 92 Q HA 0.344 4.684 4.340 0.000 0.000 0.257 92 Q C 0.051 176.056 176.000 0.009 0.000 0.955 92 Q CA 0.061 55.866 55.803 0.003 0.000 0.936 92 Q CB 0.925 29.658 28.738 -0.007 0.000 1.188 92 Q HN 0.948 nan 8.270 nan 0.000 0.420 93 D N 1.212 121.622 120.400 0.017 0.000 4.658 93 D HA -0.243 4.397 4.640 0.000 0.000 0.304 93 D C 0.003 176.340 176.300 0.061 0.000 2.363 93 D CA 0.983 55.002 54.000 0.032 0.000 1.179 93 D CB 0.218 41.018 40.800 0.000 0.000 1.091 93 D HN 0.579 nan 8.370 nan 0.000 1.274 94 R N -1.295 119.271 120.500 0.110 0.000 2.551 94 R HA 0.389 4.729 4.340 0.000 0.000 0.202 94 R C 1.945 178.348 176.300 0.172 0.000 0.861 94 R CA 0.720 56.906 56.100 0.144 0.000 1.018 94 R CB -0.394 30.020 30.300 0.190 0.000 1.435 94 R HN 0.325 nan 8.270 nan 0.000 0.659 95 G N 0.942 109.861 108.800 0.198 0.000 2.402 95 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 95 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 95 G C 1.239 176.167 174.900 0.047 0.000 1.162 95 G CA 0.585 45.767 45.100 0.137 0.000 0.777 95 G HN 0.094 nan 8.290 nan 0.000 0.539 96 L N 0.657 121.887 121.223 0.011 0.000 2.217 96 L HA 0.092 4.432 4.340 0.000 0.000 0.211 96 L C 1.648 178.539 176.870 0.035 0.000 1.107 96 L CA 0.189 55.037 54.840 0.013 0.000 0.783 96 L CB -0.207 41.856 42.059 0.006 0.000 0.919 96 L HN 0.175 nan 8.230 nan 0.000 0.442 97 S N -0.190 115.533 115.700 0.037 0.000 2.474 97 S HA 0.418 4.888 4.470 0.000 0.000 0.276 97 S C 0.987 175.601 174.600 0.023 0.000 1.227 97 S CA -0.065 58.151 58.200 0.026 0.000 1.050 97 S CB 1.637 64.847 63.200 0.017 0.000 0.939 97 S HN 0.251 nan 8.310 nan 0.000 0.490 98 A N 4.762 127.585 122.820 0.005 0.000 1.970 98 A HA 0.043 4.363 4.320 0.000 0.000 0.216 98 A C 2.048 179.633 177.584 0.000 0.000 1.170 98 A CA 1.313 53.352 52.037 0.002 0.000 0.645 98 A CB -0.842 18.147 19.000 -0.017 0.000 0.816 98 A HN 1.230 nan 8.150 nan 0.000 0.447 99 V N -2.445 117.459 119.914 -0.016 0.000 2.515 99 V HA -0.007 4.113 4.120 0.000 0.000 0.250 99 V C 2.432 178.526 176.094 -0.001 0.000 1.058 99 V CA 1.681 63.969 62.300 -0.020 0.000 1.064 99 V CB -1.323 30.460 31.823 -0.067 0.000 0.675 99 V HN 0.426 nan 8.190 nan 0.000 0.461 100 A N -0.608 122.214 122.820 0.004 0.000 1.930 100 A HA -0.060 4.260 4.320 0.000 0.000 0.215 100 A C 2.262 179.870 177.584 0.041 0.000 1.176 100 A CA 1.273 53.323 52.037 0.022 0.000 0.632 100 A CB -0.429 18.586 19.000 0.025 0.000 0.819 100 A HN 0.517 nan 8.150 nan 0.000 0.445 101 Q N -0.411 119.419 119.800 0.049 0.000 2.083 101 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 101 Q C 2.394 178.426 176.000 0.055 0.000 0.969 101 Q CA 1.482 57.322 55.803 0.062 0.000 0.838 101 Q CB -0.612 28.171 28.738 0.075 0.000 0.900 101 Q HN 0.630 nan 8.270 nan 0.000 0.436 102 A N 1.037 123.884 122.820 0.044 0.000 1.972 102 A HA -0.213 4.107 4.320 0.000 0.000 0.219 102 A C 2.000 179.621 177.584 0.062 0.000 1.169 102 A CA 1.611 53.674 52.037 0.043 0.000 0.635 102 A CB -0.424 18.594 19.000 0.029 0.000 0.810 102 A HN 0.438 nan 8.150 nan 0.000 0.446 103 E N 0.351 120.592 120.200 0.069 0.000 2.047 103 E HA -0.167 4.183 4.350 0.000 0.000 0.191 103 E C 2.214 178.881 176.600 0.111 0.000 0.987 103 E CA 1.546 58.000 56.400 0.090 0.000 0.799 103 E CB -0.088 29.659 29.700 0.079 0.000 0.752 103 E HN 0.745 nan 8.360 nan 0.000 0.449 104 S N -0.067 115.687 115.700 0.089 0.000 2.406 104 S HA -0.110 4.360 4.470 0.000 0.000 0.228 104 S C 2.055 176.738 174.600 0.139 0.000 1.020 104 S CA 0.796 59.062 58.200 0.110 0.000 0.965 104 S CB -0.243 62.987 63.200 0.050 0.000 0.798 104 S HN 0.218 nan 8.310 nan 0.000 0.488 105 M N 1.115 120.774 119.600 0.098 0.000 2.117 105 M HA 0.011 4.491 4.480 0.000 0.000 0.262 105 M C 2.280 178.629 176.300 0.082 0.000 1.065 105 M CA 1.271 56.619 55.300 0.081 0.000 1.114 105 M CB -0.257 32.380 32.600 0.062 0.000 1.361 105 M HN 0.191 nan 8.290 nan 0.000 0.408 106 K N -0.437 120.021 120.400 0.097 0.000 2.155 106 K HA -0.073 4.247 4.320 0.000 0.000 0.203 106 K C 1.812 178.475 176.600 0.105 0.000 1.052 106 K CA 1.128 57.467 56.287 0.086 0.000 0.948 106 K CB -0.400 32.155 32.500 0.092 0.000 0.728 106 K HN 0.245 nan 8.250 nan 0.000 0.448 107 F N 2.622 122.584 119.950 0.021 0.000 2.186 107 F HA -0.148 4.379 4.527 0.000 0.000 0.299 107 F C 1.917 177.724 175.800 0.012 0.000 1.090 107 F CA 1.519 59.530 58.000 0.017 0.000 1.307 107 F CB 0.108 39.117 39.000 0.015 0.000 1.019 107 F HN -0.112 nan 8.300 nan 0.000 0.489 108 K N 0.036 120.441 120.400 0.008 0.000 2.097 108 K HA -0.134 4.186 4.320 0.000 0.000 0.205 108 K C 2.111 178.652 176.600 -0.099 0.000 1.050 108 K CA 1.422 57.673 56.287 -0.060 0.000 0.938 108 K CB -0.375 32.141 32.500 0.028 0.000 0.718 108 K HN 0.347 nan 8.250 nan 0.000 0.442 109 L N 1.248 122.435 121.223 -0.060 0.000 2.056 109 L HA -0.130 4.210 4.340 0.000 0.000 0.207 109 L C 2.176 178.993 176.870 -0.089 0.000 1.078 109 L CA 0.896 55.705 54.840 -0.051 0.000 0.749 109 L CB -0.156 41.893 42.059 -0.016 0.000 0.901 109 L HN 0.220 nan 8.230 nan 0.000 0.433 110 L N 0.046 121.191 121.223 -0.131 0.000 2.017 110 L HA -0.274 4.066 4.340 0.000 0.000 0.208 110 L C 2.182 178.921 176.870 -0.219 0.000 1.073 110 L CA 2.274 57.020 54.840 -0.157 0.000 0.745 110 L CB -1.224 40.736 42.059 -0.166 0.000 0.894 110 L HN 0.564 nan 8.230 nan 0.000 0.432 111 N N -0.150 118.338 118.700 -0.354 0.000 2.028 111 N HA -0.132 4.608 4.740 0.000 0.000 0.194 111 N C 0.997 176.403 175.510 -0.174 0.000 1.050 111 N CA 1.801 54.650 53.050 -0.336 0.000 0.848 111 N CB 0.113 38.331 38.487 -0.449 0.000 1.038 111 N HN 0.490 nan 8.380 nan 0.000 0.423 112 G N 0.438 109.158 108.800 -0.133 0.000 3.829 112 G HA2 0.150 4.110 3.960 0.000 0.000 0.226 112 G HA3 0.150 4.110 3.960 0.000 0.000 0.226 112 G C -1.209 173.655 174.900 -0.061 0.000 1.243 112 G CA -0.560 44.491 45.100 -0.081 0.000 1.211 112 G HN 0.102 nan 8.290 nan 0.000 0.641 113 L N 1.302 122.489 121.223 -0.059 0.000 2.329 113 L HA 0.859 5.199 4.340 0.000 0.000 0.279 113 L C 0.930 177.784 176.870 -0.026 0.000 1.014 113 L CA -0.832 53.987 54.840 -0.036 0.000 0.814 113 L CB 1.058 43.102 42.059 -0.024 0.000 1.257 113 L HN 0.327 nan 8.230 nan 0.000 0.424 114 A N 2.624 125.431 122.820 -0.020 0.000 2.327 114 A HA 0.389 4.709 4.320 0.000 0.000 0.255 114 A C 1.224 178.809 177.584 0.000 0.000 1.099 114 A CA -0.124 51.904 52.037 -0.015 0.000 0.801 114 A CB 0.209 19.195 19.000 -0.023 0.000 1.062 114 A HN 0.717 nan 8.150 nan 0.000 0.496 115 I N -1.615 118.960 120.570 0.008 0.000 2.676 115 I HA 0.036 4.206 4.170 0.000 0.000 0.259 115 I C 1.959 178.112 176.117 0.060 0.000 1.194 115 I CA 1.498 62.817 61.300 0.032 0.000 1.473 115 I CB -0.567 37.450 38.000 0.029 0.000 1.096 115 I HN 0.738 nan 8.210 nan 0.000 0.443 116 R N 1.954 122.471 120.500 0.029 0.000 2.100 116 R HA 0.039 4.379 4.340 0.000 0.000 0.220 116 R C 2.290 178.613 176.300 0.037 0.000 1.091 116 R CA 0.867 56.983 56.100 0.025 0.000 0.986 116 R CB -0.093 30.134 30.300 -0.123 0.000 0.888 116 R HN 0.528 nan 8.270 nan 0.000 0.444 117 R N -0.559 119.944 120.500 0.004 0.000 2.319 117 R HA 0.199 4.539 4.340 0.000 0.000 0.204 117 R C 1.208 177.544 176.300 0.060 0.000 0.954 117 R CA 0.744 56.855 56.100 0.019 0.000 1.066 117 R CB 0.250 30.543 30.300 -0.011 0.000 0.991 117 R HN 0.105 nan 8.270 nan 0.000 0.486 118 A N 1.422 124.291 122.820 0.082 0.000 1.919 118 A HA 0.347 4.667 4.320 0.000 0.000 0.211 118 A C 2.366 180.031 177.584 0.136 0.000 1.310 118 A CA 0.581 52.671 52.037 0.088 0.000 0.651 118 A CB -0.698 18.342 19.000 0.067 0.000 0.996 118 A HN 0.351 nan 8.150 nan 0.000 0.479 119 A N -1.161 121.768 122.820 0.182 0.000 1.877 119 A HA -0.089 4.231 4.320 0.000 0.000 0.216 119 A C 2.063 179.808 177.584 0.268 0.000 1.186 119 A CA 1.706 53.872 52.037 0.214 0.000 0.620 119 A CB -0.915 18.232 19.000 0.246 0.000 0.822 119 A HN 0.560 nan 8.150 nan 0.000 0.443 120 Y N 0.112 120.506 120.300 0.157 0.000 2.373 120 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 120 Y C 2.656 178.648 175.900 0.154 0.000 1.129 120 Y CA 0.696 58.915 58.100 0.199 0.000 1.226 120 Y CB -0.613 37.877 38.460 0.051 0.000 1.000 120 Y HN 0.335 nan 8.280 nan 0.000 0.549 121 G N -0.707 108.244 108.800 0.252 0.000 2.430 121 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 121 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 121 G C 1.650 176.641 174.900 0.151 0.000 1.146 121 G CA 1.172 46.372 45.100 0.167 0.000 0.793 121 G HN 0.352 nan 8.290 nan 0.000 0.537 122 V N 0.132 120.131 119.914 0.143 0.000 2.649 122 V HA -0.037 4.083 4.120 0.000 0.000 0.248 122 V C 2.865 179.046 176.094 0.145 0.000 1.054 122 V CA 1.347 63.731 62.300 0.140 0.000 1.073 122 V CB -0.540 31.347 31.823 0.106 0.000 0.699 122 V HN 0.265 nan 8.190 nan 0.000 0.463 123 V N -0.507 119.464 119.914 0.095 0.000 2.515 123 V HA -0.105 4.015 4.120 0.000 0.000 0.250 123 V C 2.764 178.879 176.094 0.035 0.000 1.058 123 V CA 2.174 64.485 62.300 0.017 0.000 1.064 123 V CB -1.246 30.515 31.823 -0.103 0.000 0.675 123 V HN 0.544 nan 8.190 nan 0.000 0.461 124 R N -0.078 120.479 120.500 0.095 0.000 2.075 124 R HA -0.143 4.197 4.340 0.000 0.000 0.232 124 R C 2.192 178.558 176.300 0.110 0.000 1.126 124 R CA 2.057 58.216 56.100 0.099 0.000 0.963 124 R CB -1.224 29.158 30.300 0.136 0.000 0.858 124 R HN 0.648 nan 8.270 nan 0.000 0.435 125 Y N -0.188 120.129 120.300 0.028 0.000 2.224 125 Y HA -0.111 4.439 4.550 0.000 0.000 0.289 125 Y C 1.828 177.736 175.900 0.012 0.000 1.146 125 Y CA 1.622 59.736 58.100 0.023 0.000 1.182 125 Y CB -0.132 38.345 38.460 0.029 0.000 0.983 125 Y HN -0.079 nan 8.280 nan 0.000 0.524 126 V N -0.152 119.747 119.914 -0.024 0.000 2.453 126 V HA -0.278 3.842 4.120 0.000 0.000 0.247 126 V C 2.236 178.265 176.094 -0.109 0.000 1.048 126 V CA 1.660 63.904 62.300 -0.092 0.000 1.049 126 V CB -0.520 31.300 31.823 -0.005 0.000 0.672 126 V HN 0.376 nan 8.190 nan 0.000 0.457 127 M N -0.532 119.025 119.600 -0.071 0.000 2.476 127 M HA -0.067 4.413 4.480 0.000 0.000 0.262 127 M C 2.033 178.289 176.300 -0.073 0.000 1.079 127 M CA 1.222 56.485 55.300 -0.061 0.000 1.104 127 M CB -0.883 31.691 32.600 -0.043 0.000 1.409 127 M HN 0.480 nan 8.290 nan 0.000 0.467 128 E N 0.255 120.391 120.200 -0.107 0.000 2.122 128 E HA -0.100 4.250 4.350 0.000 0.000 0.190 128 E C 1.986 178.494 176.600 -0.154 0.000 0.977 128 E CA 1.259 57.594 56.400 -0.109 0.000 0.820 128 E CB 0.333 29.980 29.700 -0.089 0.000 0.770 128 E HN 0.482 nan 8.360 nan 0.000 0.462 129 S N -1.147 114.402 115.700 -0.252 0.000 2.414 129 S HA 0.194 4.664 4.470 0.000 0.000 0.227 129 S C 1.217 175.739 174.600 -0.130 0.000 1.022 129 S CA 0.693 58.758 58.200 -0.225 0.000 0.958 129 S CB 0.669 63.676 63.200 -0.323 0.000 0.797 129 S HN 0.418 nan 8.310 nan 0.000 0.493 130 G N 0.867 109.603 108.800 -0.108 0.000 2.294 130 G HA2 0.505 4.465 3.960 0.000 0.000 0.061 130 G HA3 0.505 4.465 3.960 0.000 0.000 0.061 130 G C 0.149 175.020 174.900 -0.048 0.000 0.835 130 G CA 0.322 45.383 45.100 -0.065 0.000 1.182 130 G HN 1.439 nan 8.290 nan 0.000 0.449 131 A N -0.986 121.814 122.820 -0.032 0.000 6.086 131 A HA 0.192 4.512 4.320 0.000 0.000 0.252 131 A C 0.970 178.558 177.584 0.006 0.000 2.197 131 A CA 2.475 54.505 52.037 -0.010 0.000 0.706 131 A CB -1.429 17.561 19.000 -0.017 0.000 1.023 131 A HN 2.087 nan 8.150 nan 0.000 0.358 132 K N -2.534 117.879 120.400 0.022 0.000 2.868 132 K HA 0.449 4.769 4.320 0.000 0.000 0.197 132 K C 0.603 177.238 176.600 0.058 0.000 1.543 132 K CA 1.754 58.074 56.287 0.056 0.000 1.212 132 K CB 0.631 33.172 32.500 0.069 0.000 1.840 132 K HN 2.075 nan 8.250 nan 0.000 0.571 133 G N -0.864 107.952 108.800 0.027 0.000 2.690 133 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 133 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 133 G C -1.622 173.254 174.900 -0.040 0.000 1.403 133 G CA -0.407 44.683 45.100 -0.017 0.000 0.864 133 G HN 0.181 nan 8.290 nan 0.000 0.480 134 C N 0.924 120.172 119.300 -0.086 0.000 2.679 134 C HA 0.667 5.127 4.460 0.000 0.000 0.354 134 C C -0.482 174.433 174.990 -0.125 0.000 1.067 134 C CA -0.695 58.274 59.018 -0.082 0.000 1.317 134 C CB 0.158 27.856 27.740 -0.069 0.000 1.843 134 C HN 0.840 nan 8.230 nan 0.000 0.459 135 E N 3.855 123.998 120.200 -0.094 0.000 2.156 135 E HA 0.637 4.987 4.350 0.000 0.000 0.279 135 E C -1.191 175.372 176.600 -0.061 0.000 0.965 135 E CA -0.347 55.994 56.400 -0.099 0.000 0.789 135 E CB 1.382 31.038 29.700 -0.073 0.000 1.098 135 E HN 0.578 nan 8.360 nan 0.000 0.397 136 V N 6.063 125.947 119.914 -0.050 0.000 2.327 136 V HA 0.159 4.279 4.120 0.000 0.000 0.272 136 V C -0.462 175.643 176.094 0.020 0.000 1.019 136 V CA -0.753 61.545 62.300 -0.004 0.000 0.814 136 V CB 1.325 33.161 31.823 0.022 0.000 1.040 136 V HN 0.527 nan 8.190 nan 0.000 0.440 137 V N 6.990 126.911 119.914 0.011 0.000 2.385 137 V HA 0.492 4.612 4.120 0.000 0.000 0.269 137 V C -0.185 175.921 176.094 0.020 0.000 1.043 137 V CA 0.060 62.374 62.300 0.023 0.000 0.906 137 V CB 1.705 33.538 31.823 0.016 0.000 0.995 137 V HN 0.555 nan 8.190 nan 0.000 0.467 138 V N 8.008 127.942 119.914 0.033 0.000 2.328 138 V HA 0.485 4.605 4.120 0.000 0.000 0.278 138 V C 0.472 176.578 176.094 0.019 0.000 1.021 138 V CA -0.069 62.246 62.300 0.024 0.000 0.838 138 V CB 1.228 33.074 31.823 0.038 0.000 0.999 138 V HN 1.047 nan 8.190 nan 0.000 0.447 139 S N 3.682 119.384 115.700 0.003 0.000 2.719 139 S HA 0.970 5.440 4.470 0.000 0.000 0.285 139 S C 0.574 175.175 174.600 0.001 0.000 1.137 139 S CA 0.074 58.276 58.200 0.003 0.000 1.012 139 S CB 1.643 64.840 63.200 -0.004 0.000 1.134 139 S HN 1.881 nan 8.310 nan 0.000 0.544 140 G N 0.616 109.419 108.800 0.004 0.000 2.499 140 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 140 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 140 G C -1.162 173.743 174.900 0.008 0.000 1.251 140 G CA -0.414 44.689 45.100 0.005 0.000 0.917 140 G HN 0.872 nan 8.290 nan 0.000 0.580 141 K N 1.022 121.426 120.400 0.007 0.000 2.273 141 K HA 0.433 4.753 4.320 0.000 0.000 0.287 141 K C -0.036 176.567 176.600 0.005 0.000 1.089 141 K CA -0.601 55.689 56.287 0.006 0.000 0.909 141 K CB 0.849 33.351 32.500 0.004 0.000 1.123 141 K HN 0.244 nan 8.250 nan 0.000 0.473 142 L N 5.752 126.978 121.223 0.006 0.000 2.433 142 L HA 0.080 4.420 4.340 0.000 0.000 0.284 142 L C 1.192 178.062 176.870 0.001 0.000 1.120 142 L CA 0.652 55.497 54.840 0.007 0.000 0.879 142 L CB -0.451 41.615 42.059 0.012 0.000 1.232 142 L HN 0.820 nan 8.230 nan 0.000 0.454 143 R N 3.104 123.602 120.500 -0.002 0.000 3.641 143 R HA -0.243 4.097 4.340 0.000 0.000 0.286 143 R C 0.036 176.331 176.300 -0.009 0.000 1.153 143 R CA 0.828 56.923 56.100 -0.008 0.000 0.775 143 R CB -2.596 27.697 30.300 -0.012 0.000 1.215 143 R HN 1.097 nan 8.270 nan 0.000 0.474 144 A N -1.678 121.138 122.820 -0.006 0.000 2.012 144 A HA 0.320 4.640 4.320 0.000 0.000 0.504 144 A C 0.479 178.061 177.584 -0.004 0.000 0.596 144 A CA 0.956 52.991 52.037 -0.005 0.000 0.413 144 A CB -1.583 17.413 19.000 -0.007 0.000 2.918 144 A HN 2.248 nan 8.150 nan 0.000 0.406 145 A N 3.431 126.251 122.820 -0.001 0.000 5.274 145 A HA 0.893 5.213 4.320 0.000 0.000 0.127 145 A C -0.111 177.474 177.584 0.002 0.000 1.033 145 A CA 0.030 52.067 52.037 -0.000 0.000 1.722 145 A CB 0.431 19.431 19.000 -0.000 0.000 2.569 145 A HN 1.349 nan 8.150 nan 0.000 1.155 146 R N -0.473 120.029 120.500 0.004 0.000 2.893 146 R HA 0.777 5.117 4.340 0.000 0.000 0.245 146 R C 0.093 176.398 176.300 0.007 0.000 1.192 146 R CA -0.077 56.027 56.100 0.005 0.000 1.077 146 R CB 0.941 31.245 30.300 0.005 0.000 1.253 146 R HN 1.015 nan 8.270 nan 0.000 0.505 147 A N 1.243 124.068 122.820 0.009 0.000 2.388 147 A HA 0.482 4.802 4.320 0.000 0.000 0.257 147 A C 0.101 177.691 177.584 0.011 0.000 1.095 147 A CA 0.166 52.209 52.037 0.010 0.000 0.791 147 A CB 0.193 19.200 19.000 0.012 0.000 1.029 147 A HN 0.736 nan 8.150 nan 0.000 0.489 148 K N -0.634 119.774 120.400 0.013 0.000 4.273 148 K HA 0.556 4.876 4.320 0.000 0.000 0.528 148 K C -0.938 175.673 176.600 0.018 0.000 1.013 148 K CA -0.384 55.912 56.287 0.015 0.000 0.868 148 K CB 0.266 32.775 32.500 0.015 0.000 1.646 148 K HN 1.411 nan 8.250 nan 0.000 0.691 149 A N 0.885 123.718 122.820 0.022 0.000 2.337 149 A HA 0.786 5.106 4.320 0.000 0.000 0.331 149 A C -0.891 176.715 177.584 0.036 0.000 1.137 149 A CA -0.821 51.233 52.037 0.028 0.000 0.807 149 A CB 1.390 20.408 19.000 0.030 0.000 1.250 149 A HN 0.666 nan 8.150 nan 0.000 0.468 150 M N 2.205 121.832 119.600 0.045 0.000 2.142 150 M HA 0.380 4.860 4.480 0.000 0.000 0.299 150 M C -0.558 175.789 176.300 0.079 0.000 0.960 150 M CA -0.458 54.880 55.300 0.064 0.000 0.920 150 M CB 1.337 33.979 32.600 0.069 0.000 1.541 150 M HN 0.833 nan 8.290 nan 0.000 0.429 151 K N 3.242 123.697 120.400 0.092 0.000 3.383 151 K HA 0.515 4.835 4.320 0.000 0.000 0.164 151 K C -0.678 176.020 176.600 0.164 0.000 1.145 151 K CA -0.127 56.215 56.287 0.092 0.000 1.507 151 K CB 0.237 32.779 32.500 0.069 0.000 2.086 151 K HN 0.644 nan 8.250 nan 0.000 0.502 152 F N -0.611 119.308 119.950 -0.052 0.000 2.157 152 F HA -0.079 4.448 4.527 0.000 0.000 0.523 152 F C -1.713 174.011 175.800 -0.127 0.000 1.292 152 F CA -0.053 57.877 58.000 -0.117 0.000 1.678 152 F CB -0.849 38.030 39.000 -0.202 0.000 2.692 152 F HN 0.445 nan 8.300 nan 0.000 0.722 153 A N 4.227 126.572 122.820 -0.792 0.000 2.572 153 A HA 0.749 5.069 4.320 0.000 0.000 0.295 153 A C -1.474 175.637 177.584 -0.787 0.000 1.072 153 A CA -0.555 51.101 52.037 -0.634 0.000 0.691 153 A CB 1.641 20.460 19.000 -0.302 0.000 1.291 153 A HN 0.549 nan 8.150 nan 0.000 0.404 154 D N -0.095 119.979 120.400 -0.543 0.000 2.228 154 D HA 0.681 5.321 4.640 0.000 0.000 0.247 154 D C 0.800 176.937 176.300 -0.272 0.000 0.995 154 D CA 1.258 55.021 54.000 -0.396 0.000 0.903 154 D CB 1.633 42.264 40.800 -0.282 0.000 1.205 154 D HN 1.464 nan 8.370 nan 0.000 0.459 155 G N 0.271 108.908 108.800 -0.272 0.000 2.642 155 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 155 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 155 G C -0.677 174.008 174.900 -0.358 0.000 1.338 155 G CA -0.721 44.224 45.100 -0.258 0.000 0.883 155 G HN 0.344 nan 8.290 nan 0.000 0.570 156 F N 0.401 120.318 119.950 -0.054 0.000 2.351 156 F HA 0.635 5.162 4.527 0.000 0.000 0.362 156 F C 0.544 176.318 175.800 -0.043 0.000 1.131 156 F CA -0.226 57.749 58.000 -0.041 0.000 1.187 156 F CB 1.227 40.211 39.000 -0.026 0.000 1.434 156 F HN 0.473 nan 8.300 nan 0.000 0.553 157 L N 6.536 127.788 121.223 0.050 0.000 2.722 157 L HA 0.447 4.787 4.340 0.000 0.000 0.244 157 L C -1.338 175.521 176.870 -0.018 0.000 1.023 157 L CA -0.458 54.394 54.840 0.019 0.000 0.988 157 L CB 0.623 42.675 42.059 -0.012 0.000 1.245 157 L HN 0.388 nan 8.230 nan 0.000 0.508 158 I N 0.436 121.019 120.570 0.020 0.000 2.500 158 I HA 0.515 4.685 4.170 0.000 0.000 0.286 158 I C -0.041 176.136 176.117 0.100 0.000 1.063 158 I CA -1.072 60.246 61.300 0.030 0.000 1.062 158 I CB 1.609 39.620 38.000 0.018 0.000 1.223 158 I HN 0.612 nan 8.210 nan 0.000 0.435 159 H N 3.987 123.054 119.070 -0.005 0.000 2.591 159 H HA -0.253 4.303 4.556 0.000 0.000 0.325 159 H C 0.902 176.232 175.328 0.003 0.000 1.096 159 H CA 1.225 57.273 56.048 -0.000 0.000 1.108 159 H CB -0.763 29.001 29.762 0.003 0.000 1.590 159 H HN 1.120 nan 8.280 nan 0.000 0.399 160 S N 0.245 115.873 115.700 -0.120 0.000 1.991 160 S HA -0.260 4.210 4.470 0.000 0.000 0.246 160 S C 1.421 176.026 174.600 0.008 0.000 0.933 160 S CA 2.625 60.783 58.200 -0.070 0.000 1.899 160 S CB -1.694 61.464 63.200 -0.070 0.000 1.228 160 S HN 2.509 nan 8.310 nan 0.000 0.496 161 G N 2.154 110.987 108.800 0.056 0.000 2.600 161 G HA2 0.136 4.096 3.960 0.000 0.000 0.251 161 G HA3 0.136 4.096 3.960 0.000 0.000 0.251 161 G C -0.185 174.744 174.900 0.048 0.000 1.142 161 G CA 0.988 46.133 45.100 0.076 0.000 0.994 161 G HN 1.538 nan 8.290 nan 0.000 0.511 162 Q N -2.208 117.620 119.800 0.047 0.000 3.240 162 Q HA -0.167 4.173 4.340 0.000 0.000 0.024 162 Q C -1.606 174.404 176.000 0.017 0.000 1.714 162 Q CA 0.358 56.178 55.803 0.028 0.000 0.236 162 Q CB -0.828 27.916 28.738 0.009 0.000 0.682 162 Q HN 0.452 nan 8.270 nan 0.000 0.322 163 P HA -0.081 nan 4.420 nan 0.000 0.207 163 P C 1.224 178.525 177.300 0.001 0.000 1.212 163 P CA 1.088 64.191 63.100 0.005 0.000 0.914 163 P CB -0.112 31.593 31.700 0.008 0.000 0.750 164 V N 0.385 120.300 119.914 0.002 0.000 0.698 164 V HA -0.320 3.800 4.120 0.000 0.000 0.092 164 V C -0.130 175.969 176.094 0.008 0.000 0.802 164 V CA 2.697 64.998 62.300 0.001 0.000 3.099 164 V CB -1.541 30.280 31.823 -0.004 0.000 0.210 164 V HN 0.459 nan 8.190 nan 0.000 0.119 165 N N 0.272 118.980 118.700 0.013 0.000 2.533 165 N HA 0.555 5.295 4.740 0.000 0.000 0.289 165 N C -0.663 174.873 175.510 0.042 0.000 1.103 165 N CA 0.042 53.112 53.050 0.034 0.000 0.877 165 N CB 1.734 40.240 38.487 0.032 0.000 1.419 165 N HN 0.577 nan 8.380 nan 0.000 0.517 166 D N 0.707 121.149 120.400 0.070 0.000 2.266 166 D HA 0.059 4.699 4.640 0.000 0.000 0.304 166 D C -0.600 175.800 176.300 0.166 0.000 1.080 166 D CA 0.009 54.054 54.000 0.077 0.000 0.850 166 D CB 0.956 41.778 40.800 0.036 0.000 1.515 166 D HN 0.410 nan 8.370 nan 0.000 0.531 167 F N 1.936 121.871 119.950 -0.025 0.000 2.448 167 F HA -0.227 4.300 4.527 0.000 0.000 0.366 167 F C -1.017 174.768 175.800 -0.026 0.000 1.110 167 F CA 0.036 58.020 58.000 -0.026 0.000 1.228 167 F CB -1.046 37.938 39.000 -0.026 0.000 1.732 167 F HN -0.106 nan 8.300 nan 0.000 0.795 168 I N 3.827 124.281 120.570 -0.194 0.000 2.321 168 I HA 0.216 4.386 4.170 0.000 0.000 0.291 168 I C 0.301 176.271 176.117 -0.245 0.000 0.998 168 I CA -0.648 60.567 61.300 -0.142 0.000 1.227 168 I CB 1.144 39.086 38.000 -0.097 0.000 1.368 168 I HN 0.232 nan 8.210 nan 0.000 0.466 169 D N 4.827 125.130 120.400 -0.162 0.000 2.277 169 D HA 0.164 4.804 4.640 0.000 0.000 0.249 169 D C -0.553 175.686 176.300 -0.102 0.000 1.134 169 D CA 0.234 54.145 54.000 -0.147 0.000 0.863 169 D CB 1.572 42.334 40.800 -0.065 0.000 1.143 169 D HN 0.438 nan 8.370 nan 0.000 0.458 170 T N 1.235 115.727 114.554 -0.103 0.000 2.912 170 T HA 0.739 5.089 4.350 0.000 0.000 0.288 170 T C -1.330 173.337 174.700 -0.054 0.000 1.030 170 T CA -0.419 61.635 62.100 -0.076 0.000 1.020 170 T CB 1.190 70.009 68.868 -0.083 0.000 1.056 170 T HN 0.480 nan 8.240 nan 0.000 0.480 171 A N 1.984 124.783 122.820 -0.035 0.000 2.604 171 A HA 0.734 5.054 4.320 0.000 0.000 0.295 171 A C -0.592 176.988 177.584 -0.007 0.000 1.067 171 A CA -0.672 51.355 52.037 -0.016 0.000 0.683 171 A CB 1.950 20.944 19.000 -0.010 0.000 1.281 171 A HN 0.841 nan 8.150 nan 0.000 0.407 172 T N 0.954 115.517 114.554 0.015 0.000 2.933 172 T HA 0.756 5.106 4.350 0.000 0.000 0.305 172 T C -1.320 173.412 174.700 0.053 0.000 1.092 172 T CA -0.577 61.530 62.100 0.011 0.000 1.008 172 T CB 0.882 69.762 68.868 0.020 0.000 1.102 172 T HN 0.744 nan 8.240 nan 0.000 0.469 173 R N 2.118 122.624 120.500 0.010 0.000 2.710 173 R HA 0.484 4.824 4.340 0.000 0.000 0.270 173 R C -1.440 174.843 176.300 -0.028 0.000 1.021 173 R CA -0.756 55.399 56.100 0.091 0.000 0.889 173 R CB 1.492 31.842 30.300 0.083 0.000 1.243 173 R HN 0.778 nan 8.270 nan 0.000 0.464 174 H N -1.155 117.947 119.070 0.054 0.000 2.797 174 H HA 0.741 5.297 4.556 -0.000 0.000 0.362 174 H C -0.730 174.627 175.328 0.049 0.000 1.183 174 H CA -0.747 55.328 56.048 0.045 0.000 1.197 174 H CB 1.976 31.762 29.762 0.040 0.000 1.835 174 H HN 0.110 nan 8.280 nan 0.000 0.567 175 V N 1.765 121.776 119.914 0.162 0.000 2.808 175 V HA 0.202 4.322 4.120 0.000 0.000 0.308 175 V C -1.272 174.877 176.094 0.091 0.000 1.099 175 V CA -0.761 61.598 62.300 0.099 0.000 0.920 175 V CB 2.435 34.288 31.823 0.050 0.000 1.014 175 V HN 0.464 nan 8.190 nan 0.000 0.425 176 L N 5.946 127.209 121.223 0.067 0.000 2.282 176 L HA 0.855 5.195 4.340 0.000 0.000 0.288 176 L C -0.579 176.306 176.870 0.025 0.000 1.033 176 L CA 0.195 55.063 54.840 0.046 0.000 0.807 176 L CB 1.085 43.167 42.059 0.038 0.000 1.209 176 L HN 0.831 nan 8.230 nan 0.000 0.423 177 M N 4.212 123.822 119.600 0.017 0.000 2.520 177 M HA 0.445 4.925 4.480 0.000 0.000 0.280 177 M C -1.095 175.207 176.300 0.003 0.000 1.232 177 M CA -0.798 54.503 55.300 0.002 0.000 0.892 177 M CB 2.132 34.729 32.600 -0.005 0.000 1.728 177 M HN 0.694 nan 8.290 nan 0.000 0.475 178 R N 3.217 123.715 120.500 -0.003 0.000 2.345 178 R HA 0.173 4.513 4.340 0.000 0.000 0.331 178 R C -0.262 176.036 176.300 -0.002 0.000 1.067 178 R CA 0.876 56.975 56.100 -0.002 0.000 0.962 178 R CB 0.405 30.702 30.300 -0.004 0.000 0.987 178 R HN 0.842 nan 8.270 nan 0.000 0.451 179 Q N 1.801 121.602 119.800 0.002 0.000 7.952 179 Q HA 0.019 4.359 4.340 0.000 0.000 0.369 179 Q C -0.362 175.642 176.000 0.008 0.000 0.943 179 Q CA 0.927 56.732 55.803 0.003 0.000 0.540 179 Q CB -0.622 28.116 28.738 -0.000 0.000 0.157 179 Q HN 0.775 nan 8.270 nan 0.000 0.899 180 G N 0.076 108.884 108.800 0.012 0.000 2.316 180 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 180 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 180 G C -1.775 173.143 174.900 0.030 0.000 1.399 180 G CA -0.121 44.991 45.100 0.020 0.000 0.833 180 G HN 0.333 nan 8.290 nan 0.000 0.565 181 V N 0.403 120.344 119.914 0.045 0.000 2.555 181 V HA 0.733 4.853 4.120 0.000 0.000 0.286 181 V C -0.196 175.939 176.094 0.068 0.000 1.044 181 V CA -0.050 62.295 62.300 0.074 0.000 1.026 181 V CB 0.389 32.273 31.823 0.103 0.000 0.981 181 V HN 0.618 nan 8.190 nan 0.000 0.480 182 L N 6.512 127.772 121.223 0.061 0.000 2.431 182 L HA 0.786 5.126 4.340 0.000 0.000 0.266 182 L C 0.362 177.204 176.870 -0.046 0.000 0.978 182 L CA -0.322 54.526 54.840 0.013 0.000 0.822 182 L CB 2.121 44.184 42.059 0.006 0.000 1.310 182 L HN 0.763 nan 8.230 nan 0.000 0.409 183 G N 1.644 110.368 108.800 -0.127 0.000 2.820 183 G HA2 0.866 4.827 3.960 0.000 0.000 0.291 183 G HA3 0.866 4.827 3.960 0.000 0.000 0.291 183 G C -1.519 173.291 174.900 -0.150 0.000 1.323 183 G CA -0.551 44.378 45.100 -0.285 0.000 1.055 183 G HN 0.514 nan 8.290 nan 0.000 0.520 184 I N -1.355 119.124 120.570 -0.152 0.000 2.842 184 I HA 0.486 4.656 4.170 0.000 0.000 0.297 184 I C -1.597 174.481 176.117 -0.065 0.000 1.380 184 I CA -0.899 60.359 61.300 -0.070 0.000 1.018 184 I CB 2.349 40.330 38.000 -0.032 0.000 1.311 184 I HN 0.402 nan 8.210 nan 0.000 0.439 185 K N 5.374 125.752 120.400 -0.037 0.000 2.471 185 K HA 0.720 5.040 4.320 0.000 0.000 0.252 185 K C -1.727 174.859 176.600 -0.022 0.000 0.938 185 K CA -0.643 55.625 56.287 -0.031 0.000 0.796 185 K CB 2.616 35.098 32.500 -0.030 0.000 1.161 185 K HN 0.261 nan 8.250 nan 0.000 0.425 186 V N 3.400 123.301 119.914 -0.022 0.000 2.588 186 V HA 0.450 4.570 4.120 0.000 0.000 0.304 186 V C -0.759 175.316 176.094 -0.032 0.000 1.042 186 V CA -0.999 61.289 62.300 -0.019 0.000 0.877 186 V CB 1.892 33.712 31.823 -0.005 0.000 0.996 186 V HN 0.588 nan 8.190 nan 0.000 0.425 187 K N 4.808 125.185 120.400 -0.038 0.000 2.324 187 K HA 0.716 5.036 4.320 0.000 0.000 0.253 187 K C -1.219 175.360 176.600 -0.036 0.000 0.932 187 K CA -0.440 55.819 56.287 -0.047 0.000 0.799 187 K CB 2.827 35.291 32.500 -0.060 0.000 1.154 187 K HN 0.559 nan 8.250 nan 0.000 0.425 188 I N 2.768 123.320 120.570 -0.029 0.000 2.500 188 I HA 0.320 4.490 4.170 0.000 0.000 0.286 188 I C -0.367 175.752 176.117 0.003 0.000 1.063 188 I CA -0.650 60.643 61.300 -0.011 0.000 1.062 188 I CB 2.036 40.038 38.000 0.002 0.000 1.223 188 I HN 0.392 nan 8.210 nan 0.000 0.435 189 M N 5.803 125.413 119.600 0.015 0.000 2.233 189 M HA 0.366 4.846 4.480 0.000 0.000 0.355 189 M C 0.372 176.714 176.300 0.069 0.000 1.191 189 M CA -0.041 55.286 55.300 0.045 0.000 1.101 189 M CB 1.574 34.199 32.600 0.041 0.000 1.592 189 M HN 0.657 nan 8.290 nan 0.000 0.461 190 R N 2.703 123.280 120.500 0.127 0.000 1.864 190 R HA 0.398 4.738 4.340 0.000 0.000 0.174 190 R C -0.718 175.614 176.300 0.052 0.000 1.773 190 R CA 1.051 57.211 56.100 0.100 0.000 1.381 190 R CB 0.430 30.822 30.300 0.153 0.000 1.066 190 R HN 0.742 nan 8.270 nan 0.000 0.482 191 D N -0.792 119.634 120.400 0.044 0.000 2.602 191 D HA 0.304 4.944 4.640 0.000 0.000 0.236 191 D C -2.736 173.574 176.300 0.016 0.000 1.209 191 D CA -1.484 52.515 54.000 -0.002 0.000 0.831 191 D CB 2.003 42.770 40.800 -0.057 0.000 1.478 191 D HN -0.010 nan 8.370 nan 0.000 0.438 192 P HA 0.294 nan 4.420 nan 0.000 0.260 192 P C -1.089 176.213 177.300 0.002 0.000 1.207 192 P CA 0.471 63.581 63.100 0.016 0.000 0.780 192 P CB 0.344 32.038 31.700 -0.009 0.000 0.789 193 A N 0.000 122.854 122.820 0.057 0.000 2.254 193 A HA 0.000 4.320 4.320 0.000 0.000 0.244 193 A CA 0.000 52.058 52.037 0.035 0.000 0.836 193 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486