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 2gw5_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPKPTLWAEP DSVITQGSPV TLScQGSLEA QEYRLYREKX XXXXITRIRP DATA SEQUENCE ELVKNGQFHI PSITWEHTGR YGcQYYSRAR XWSELSDPLV LVMTGAYPKP DATA SEQUENCE TLSAQPSPVV TSGGRVTLQc ESQVAFGGFI LcKEXXXXXX QcLNSQPHAR DATA SEQUENCE GSSRAIFSVG PVSPNRRWSH RcYGYDLNSP YVWSSPSDLL ELLVPG 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.122 176.117 0.008 0.000 1.063 3 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 3 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 4 P HA 0.267 nan 4.420 nan 0.000 0.271 4 P C -0.272 177.150 177.300 0.202 0.000 1.226 4 P CA 0.091 63.268 63.100 0.128 0.000 0.765 4 P CB 0.726 32.510 31.700 0.140 0.000 0.835 5 K N 5.298 125.785 120.400 0.146 0.000 2.524 5 K HA 0.038 4.358 4.320 0.000 0.000 0.279 5 K C -1.852 174.897 176.600 0.248 0.000 0.993 5 K CA -0.907 55.485 56.287 0.176 0.000 1.030 5 K CB -0.009 32.561 32.500 0.117 0.000 0.891 5 K HN 0.349 nan 8.250 nan 0.000 0.488 6 P HA 0.154 nan 4.420 nan 0.000 0.277 6 P C -0.934 176.483 177.300 0.195 0.000 1.271 6 P CA -0.508 62.766 63.100 0.290 0.000 0.795 6 P CB 0.876 32.818 31.700 0.404 0.000 1.101 7 T N 0.799 115.448 114.554 0.159 0.000 2.855 7 T HA 0.504 4.854 4.350 0.000 0.000 0.281 7 T C -0.571 174.183 174.700 0.090 0.000 1.007 7 T CA -0.260 61.940 62.100 0.166 0.000 1.009 7 T CB 0.630 69.639 68.868 0.235 0.000 0.983 7 T HN 0.249 nan 8.240 nan 0.000 0.455 8 L N 5.084 126.372 121.223 0.109 0.000 2.356 8 L HA 0.747 5.088 4.340 0.000 0.000 0.277 8 L C -1.442 175.497 176.870 0.114 0.000 0.996 8 L CA -0.499 54.346 54.840 0.009 0.000 0.822 8 L CB 0.787 42.879 42.059 0.056 0.000 1.256 8 L HN 0.757 nan 8.230 nan 0.000 0.413 9 W N 3.856 125.142 121.300 -0.023 0.000 2.975 9 W HA 0.915 5.576 4.660 0.001 0.000 0.342 9 W C -1.481 174.993 176.519 -0.076 0.000 1.168 9 W CA -1.200 56.121 57.345 -0.041 0.000 1.141 9 W CB 1.429 30.870 29.460 -0.032 0.000 1.445 9 W HN 0.774 nan 8.180 nan 0.000 0.560 10 A N 0.570 123.544 122.820 0.256 0.000 2.355 10 A HA 0.759 5.079 4.320 0.000 0.000 0.317 10 A C -0.853 176.835 177.584 0.173 0.000 1.094 10 A CA -0.312 51.786 52.037 0.102 0.000 0.764 10 A CB 1.247 20.227 19.000 -0.033 0.000 1.230 10 A HN 0.912 nan 8.150 nan 0.000 0.448 11 E N 2.816 123.095 120.200 0.133 0.000 2.224 11 E HA 0.643 4.993 4.350 0.000 0.000 0.265 11 E C -2.820 173.793 176.600 0.023 0.000 0.878 11 E CA -1.775 54.695 56.400 0.116 0.000 0.759 11 E CB 1.232 31.062 29.700 0.217 0.000 1.164 11 E HN 0.437 nan 8.360 nan 0.000 0.414 12 P HA 0.040 nan 4.420 nan 0.000 0.216 12 P C -0.065 177.225 177.300 -0.017 0.000 1.153 12 P CA 1.274 64.368 63.100 -0.009 0.000 0.848 12 P CB 0.533 32.218 31.700 -0.026 0.000 0.787 13 D N -3.331 117.050 120.400 -0.031 0.000 2.768 13 D HA 0.201 4.841 4.640 0.000 0.000 0.327 13 D C 0.107 176.371 176.300 -0.059 0.000 1.302 13 D CA -0.259 53.719 54.000 -0.037 0.000 0.897 13 D CB 0.473 41.247 40.800 -0.044 0.000 1.420 13 D HN -0.209 nan 8.370 nan 0.000 0.494 14 S N -1.030 114.632 115.700 -0.063 0.000 2.540 14 S HA 0.299 4.769 4.470 0.000 0.000 0.218 14 S C 0.144 174.645 174.600 -0.164 0.000 0.977 14 S CA -0.269 57.872 58.200 -0.098 0.000 0.918 14 S CB 0.163 63.328 63.200 -0.058 0.000 0.806 14 S HN 0.177 nan 8.310 nan 0.000 0.496 15 V N 3.416 123.230 119.914 -0.168 0.000 2.334 15 V HA 0.501 4.621 4.120 0.000 0.000 0.281 15 V C -0.927 175.061 176.094 -0.178 0.000 1.016 15 V CA -0.681 61.463 62.300 -0.259 0.000 0.832 15 V CB 1.103 32.783 31.823 -0.240 0.000 0.999 15 V HN 0.367 nan 8.190 nan 0.000 0.439 16 I N 4.152 124.603 120.570 -0.200 0.000 2.465 16 I HA 0.374 4.544 4.170 0.000 0.000 0.291 16 I C 0.699 176.745 176.117 -0.118 0.000 1.014 16 I CA -0.427 60.785 61.300 -0.147 0.000 1.093 16 I CB 2.202 40.095 38.000 -0.177 0.000 1.267 16 I HN 0.716 nan 8.210 nan 0.000 0.431 17 T N 3.304 117.820 114.554 -0.064 0.000 2.919 17 T HA 0.339 4.689 4.350 0.000 0.000 0.302 17 T C 0.259 174.928 174.700 -0.053 0.000 1.031 17 T CA -0.644 61.438 62.100 -0.029 0.000 1.127 17 T CB 0.698 69.570 68.868 0.007 0.000 0.952 17 T HN 0.627 nan 8.240 nan 0.000 0.540 18 Q N 2.172 121.953 119.800 -0.032 0.000 2.540 18 Q HA 0.373 4.713 4.340 0.000 0.000 0.256 18 Q C 1.554 177.532 176.000 -0.037 0.000 1.084 18 Q CA 0.232 56.015 55.803 -0.033 0.000 0.956 18 Q CB -0.517 28.224 28.738 0.005 0.000 1.303 18 Q HN 1.301 nan 8.270 nan 0.000 0.509 19 G N 1.039 109.814 108.800 -0.041 0.000 2.249 19 G HA2 -0.358 3.602 3.960 0.000 0.000 0.273 19 G HA3 -0.358 3.602 3.960 0.000 0.000 0.273 19 G C 0.058 174.901 174.900 -0.096 0.000 0.995 19 G CA 0.833 45.901 45.100 -0.054 0.000 0.671 19 G HN 0.749 nan 8.290 nan 0.000 0.539 20 S N 0.923 116.559 115.700 -0.108 0.000 2.646 20 S HA 0.736 5.206 4.470 0.000 0.000 0.273 20 S C -2.334 172.139 174.600 -0.212 0.000 1.168 20 S CA -0.649 57.472 58.200 -0.131 0.000 1.013 20 S CB 1.984 65.124 63.200 -0.099 0.000 1.098 20 S HN 0.406 nan 8.310 nan 0.000 0.544 21 P HA 0.742 nan 4.420 nan 0.000 0.307 21 P C -1.633 175.480 177.300 -0.311 0.000 1.385 21 P CA -0.726 62.188 63.100 -0.310 0.000 1.108 21 P CB 2.133 33.681 31.700 -0.254 0.000 1.505 22 V N 0.478 120.117 119.914 -0.458 0.000 3.177 22 V HA 0.543 4.663 4.120 0.000 0.000 0.287 22 V C -1.745 174.105 176.094 -0.407 0.000 1.465 22 V CA -0.324 61.780 62.300 -0.326 0.000 1.020 22 V CB 2.107 33.763 31.823 -0.279 0.000 1.152 22 V HN 0.649 nan 8.190 nan 0.000 0.448 23 T N 6.214 120.658 114.554 -0.182 0.000 2.797 23 T HA 0.624 4.974 4.350 0.000 0.000 0.279 23 T C -0.504 174.090 174.700 -0.176 0.000 0.991 23 T CA -0.414 61.599 62.100 -0.145 0.000 0.979 23 T CB 1.284 70.194 68.868 0.071 0.000 0.943 23 T HN 0.633 nan 8.240 nan 0.000 0.444 24 L N 2.732 123.804 121.223 -0.253 0.000 2.265 24 L HA 0.471 4.811 4.340 0.000 0.000 0.288 24 L C 0.247 176.965 176.870 -0.254 0.000 1.058 24 L CA -0.490 54.210 54.840 -0.233 0.000 0.809 24 L CB 1.092 43.001 42.059 -0.252 0.000 1.179 24 L HN 0.616 nan 8.230 nan 0.000 0.429 25 S N 2.283 117.728 115.700 -0.425 0.000 2.498 25 S HA 0.262 4.732 4.470 0.000 0.000 0.317 25 S C -0.611 173.617 174.600 -0.621 0.000 1.090 25 S CA -0.472 57.340 58.200 -0.645 0.000 1.089 25 S CB 1.429 63.910 63.200 -1.199 0.000 0.997 25 S HN 0.689 nan 8.310 nan 0.000 0.470 26 c N 5.650 123.964 118.600 -0.477 0.000 2.273 26 c HA 0.503 5.074 4.570 0.000 0.000 0.328 26 c C -0.650 173.221 174.090 -0.366 0.000 1.275 26 c CA -0.520 55.618 56.329 -0.318 0.000 1.704 26 c CB -0.237 42.191 42.510 -0.136 0.000 2.326 26 c HN 0.714 nan 8.230 nan 0.000 0.517 27 Q N 5.067 124.764 119.800 -0.172 0.000 2.394 27 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 27 Q C 0.312 176.318 176.000 0.011 0.000 1.021 27 Q CA -0.075 55.667 55.803 -0.102 0.000 0.805 27 Q CB 1.631 30.325 28.738 -0.074 0.000 1.226 27 Q HN 0.981 nan 8.270 nan 0.000 0.476 28 G N 1.045 109.828 108.800 -0.029 0.000 3.099 28 G HA2 0.323 4.283 3.960 0.000 0.000 0.151 28 G HA3 0.323 4.283 3.960 0.000 0.000 0.151 28 G C -0.373 174.225 174.900 -0.503 0.000 1.265 28 G CA -0.407 44.376 45.100 -0.528 0.000 0.981 28 G HN 0.433 nan 8.290 nan 0.000 0.601 29 S N -1.085 114.110 115.700 -0.841 0.000 2.584 29 S HA 0.141 4.611 4.470 0.000 0.000 0.270 29 S C 1.763 176.247 174.600 -0.192 0.000 1.346 29 S CA -0.582 57.434 58.200 -0.307 0.000 1.018 29 S CB 0.301 63.424 63.200 -0.128 0.000 0.899 29 S HN 0.342 nan 8.310 nan 0.000 0.542 30 L N 2.391 123.565 121.223 -0.081 0.000 2.362 30 L HA 0.046 4.386 4.340 0.000 0.000 0.219 30 L C 1.777 178.628 176.870 -0.033 0.000 1.134 30 L CA 0.798 55.614 54.840 -0.040 0.000 0.807 30 L CB -0.392 41.656 42.059 -0.019 0.000 0.927 30 L HN 0.618 nan 8.230 nan 0.000 0.447 31 E N 1.021 121.196 120.200 -0.041 0.000 2.445 31 E HA 0.161 4.511 4.350 0.000 0.000 0.189 31 E C 0.758 177.343 176.600 -0.024 0.000 1.069 31 E CA -0.024 56.362 56.400 -0.023 0.000 0.871 31 E CB 0.187 29.878 29.700 -0.014 0.000 0.991 31 E HN 0.319 nan 8.360 nan 0.000 0.481 32 A N 1.120 123.895 122.820 -0.074 0.000 2.520 32 A HA -0.018 4.302 4.320 0.000 0.000 0.245 32 A C 1.049 178.600 177.584 -0.056 0.000 1.072 32 A CA 0.228 52.205 52.037 -0.099 0.000 0.761 32 A CB 0.324 19.046 19.000 -0.463 0.000 1.004 32 A HN 0.139 nan 8.150 nan 0.000 0.499 33 Q N 0.234 120.018 119.800 -0.025 0.000 2.391 33 Q HA 0.132 4.472 4.340 0.000 0.000 0.211 33 Q C 0.264 176.247 176.000 -0.029 0.000 0.908 33 Q CA 0.843 56.642 55.803 -0.006 0.000 0.920 33 Q CB 0.526 29.291 28.738 0.046 0.000 1.056 33 Q HN 0.894 nan 8.270 nan 0.000 0.523 34 E N -0.873 119.284 120.200 -0.071 0.000 2.378 34 E HA 0.275 4.625 4.350 0.000 0.000 0.283 34 E C -1.858 174.748 176.600 0.011 0.000 0.979 34 E CA -0.459 55.952 56.400 0.018 0.000 0.795 34 E CB 1.158 30.877 29.700 0.032 0.000 1.221 34 E HN -0.050 nan 8.360 nan 0.000 0.428 35 Y N 1.465 121.886 120.300 0.203 0.000 2.446 35 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 35 Y C 0.043 176.049 175.900 0.176 0.000 1.055 35 Y CA -0.696 57.546 58.100 0.237 0.000 1.101 35 Y CB 1.966 40.491 38.460 0.109 0.000 1.221 35 Y HN 0.282 nan 8.280 nan 0.000 0.460 36 R N 2.973 123.642 120.500 0.282 0.000 2.532 36 R HA 0.534 4.874 4.340 0.000 0.000 0.297 36 R C -1.667 174.484 176.300 -0.249 0.000 0.984 36 R CA -0.858 55.187 56.100 -0.092 0.000 0.884 36 R CB 2.260 32.423 30.300 -0.228 0.000 1.182 36 R HN 0.581 nan 8.270 nan 0.000 0.442 37 L N 3.680 124.637 121.223 -0.443 0.000 2.329 37 L HA 0.566 4.907 4.340 0.000 0.000 0.279 37 L C -1.334 175.178 176.870 -0.597 0.000 1.014 37 L CA -0.791 53.849 54.840 -0.334 0.000 0.814 37 L CB 1.248 43.198 42.059 -0.182 0.000 1.257 37 L HN 0.614 nan 8.230 nan 0.000 0.424 38 Y N 2.865 123.163 120.300 -0.002 0.000 2.570 38 Y HA 0.594 5.145 4.550 0.000 0.000 0.345 38 Y C -0.296 175.481 175.900 -0.203 0.000 1.014 38 Y CA -0.869 57.171 58.100 -0.100 0.000 1.063 38 Y CB 1.983 40.380 38.460 -0.104 0.000 1.272 38 Y HN 0.434 nan 8.280 nan 0.000 0.477 39 R N 1.995 122.395 120.500 -0.167 0.000 2.532 39 R HA 0.321 4.661 4.340 0.000 0.000 0.297 39 R C -1.525 174.611 176.300 -0.273 0.000 0.984 39 R CA -0.633 55.153 56.100 -0.525 0.000 0.884 39 R CB 1.378 31.216 30.300 -0.770 0.000 1.182 39 R HN 0.878 nan 8.270 nan 0.000 0.442 40 E N 4.879 124.928 120.200 -0.252 0.000 2.166 40 E HA 0.366 4.716 4.350 0.000 0.000 0.275 40 E C -1.036 175.491 176.600 -0.122 0.000 0.941 40 E CA -0.858 55.457 56.400 -0.142 0.000 0.784 40 E CB 2.190 31.841 29.700 -0.082 0.000 1.115 40 E HN 0.376 nan 8.360 nan 0.000 0.399 48 T N 2.707 117.254 114.554 -0.010 0.000 2.902 48 T HA 0.729 5.079 4.350 0.000 0.000 0.283 48 T C 0.037 174.763 174.700 0.044 0.000 1.009 48 T CA -0.413 61.681 62.100 -0.009 0.000 1.051 48 T CB 1.274 70.097 68.868 -0.075 0.000 0.999 48 T HN 0.994 nan 8.240 nan 0.000 0.474 49 R N 2.542 123.038 120.500 -0.008 0.000 2.294 49 R HA 0.368 4.708 4.340 0.000 0.000 0.319 49 R C -0.440 175.720 176.300 -0.233 0.000 0.984 49 R CA -0.600 55.408 56.100 -0.153 0.000 0.861 49 R CB 0.088 30.319 30.300 -0.116 0.000 1.104 49 R HN 0.378 nan 8.270 nan 0.000 0.451 50 I N 4.285 124.652 120.570 -0.338 0.000 2.581 50 I HA 0.069 4.239 4.170 0.000 0.000 0.285 50 I C 1.254 177.157 176.117 -0.357 0.000 1.129 50 I CA 0.501 61.550 61.300 -0.418 0.000 1.397 50 I CB -0.734 36.862 38.000 -0.672 0.000 1.399 50 I HN 0.794 nan 8.210 nan 0.000 0.537 51 R N 8.382 128.723 120.500 -0.264 0.000 2.474 51 R HA -0.054 4.286 4.340 0.000 0.000 0.290 51 R C -1.725 174.473 176.300 -0.171 0.000 0.918 51 R CA -0.129 55.866 56.100 -0.175 0.000 1.130 51 R CB -1.710 28.520 30.300 -0.116 0.000 0.881 51 R HN 0.541 nan 8.270 nan 0.000 0.416 52 P HA -0.258 nan 4.420 nan 0.000 0.218 52 P C 0.575 177.844 177.300 -0.052 0.000 1.154 52 P CA 1.878 64.933 63.100 -0.076 0.000 0.872 52 P CB 0.195 31.870 31.700 -0.042 0.000 0.790 53 E N -0.799 119.376 120.200 -0.042 0.000 2.265 53 E HA -0.111 4.239 4.350 0.000 0.000 0.196 53 E C 1.832 178.434 176.600 0.002 0.000 0.996 53 E CA 0.790 57.182 56.400 -0.014 0.000 0.832 53 E CB -0.973 28.722 29.700 -0.008 0.000 0.756 53 E HN 0.295 nan 8.360 nan 0.000 0.491 54 L N 0.073 121.286 121.223 -0.017 0.000 2.270 54 L HA 0.055 4.395 4.340 0.000 0.000 0.210 54 L C 0.267 177.183 176.870 0.077 0.000 1.104 54 L CA 0.090 54.961 54.840 0.051 0.000 0.804 54 L CB 0.171 42.212 42.059 -0.029 0.000 0.937 54 L HN -0.044 nan 8.230 nan 0.000 0.450 55 V N 0.911 120.806 119.914 -0.031 0.000 2.333 55 V HA 0.463 4.583 4.120 0.000 0.000 0.274 55 V C 0.346 176.437 176.094 -0.004 0.000 1.028 55 V CA -0.527 61.759 62.300 -0.024 0.000 0.851 55 V CB 0.706 32.474 31.823 -0.093 0.000 1.000 55 V HN 0.194 nan 8.190 nan 0.000 0.456 56 K N 2.274 122.669 120.400 -0.008 0.000 2.425 56 K HA 0.629 4.949 4.320 0.000 0.000 0.259 56 K C 0.685 177.248 176.600 -0.063 0.000 0.978 56 K CA -0.087 56.189 56.287 -0.018 0.000 0.883 56 K CB 0.426 32.919 32.500 -0.011 0.000 1.110 56 K HN 1.699 nan 8.250 nan 0.000 0.436 57 N N 0.611 119.291 118.700 -0.034 0.000 2.716 57 N HA 0.045 4.786 4.740 0.000 0.000 0.250 57 N C 1.985 177.281 175.510 -0.357 0.000 1.033 57 N CA 2.038 55.051 53.050 -0.062 0.000 0.727 57 N CB -1.960 36.493 38.487 -0.057 0.000 0.950 57 N HN 2.519 nan 8.380 nan 0.000 0.541 58 G N -2.417 106.106 108.800 -0.461 0.000 2.234 58 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 58 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 58 G C -0.017 174.597 174.900 -0.477 0.000 0.987 58 G CA 0.941 45.472 45.100 -0.948 0.000 0.625 58 G HN 1.380 nan 8.290 nan 0.000 0.532 59 Q N -0.380 119.245 119.800 -0.292 0.000 2.274 59 Q HA 0.622 4.962 4.340 0.000 0.000 0.256 59 Q C -0.977 175.025 176.000 0.002 0.000 0.927 59 Q CA -0.856 54.841 55.803 -0.176 0.000 0.939 59 Q CB 0.612 29.256 28.738 -0.158 0.000 1.201 59 Q HN 0.379 nan 8.270 nan 0.000 0.426 60 F N 4.519 124.368 119.950 -0.168 0.000 2.359 60 F HA 0.244 4.771 4.527 0.000 0.000 0.369 60 F C -0.819 174.932 175.800 -0.083 0.000 1.084 60 F CA -1.080 56.850 58.000 -0.117 0.000 1.096 60 F CB 0.561 39.472 39.000 -0.148 0.000 1.335 60 F HN 0.634 nan 8.300 nan 0.000 0.457 61 H N 6.227 125.179 119.070 -0.197 0.000 2.690 61 H HA 0.453 5.009 4.556 0.000 0.000 0.314 61 H C -0.664 174.392 175.328 -0.453 0.000 1.069 61 H CA 0.073 55.941 56.048 -0.300 0.000 1.436 61 H CB 0.795 30.463 29.762 -0.156 0.000 1.462 61 H HN 0.600 nan 8.280 nan 0.000 0.511 62 I N 7.951 127.971 120.570 -0.916 0.000 2.460 62 I HA 0.227 4.397 4.170 0.000 0.000 0.298 62 I C -1.594 174.179 176.117 -0.574 0.000 0.989 62 I CA -2.125 58.732 61.300 -0.738 0.000 1.173 62 I CB 2.152 39.711 38.000 -0.734 0.000 1.338 62 I HN 0.624 nan 8.210 nan 0.000 0.456 63 P HA 0.032 nan 4.420 nan 0.000 0.213 63 P C 0.158 177.316 177.300 -0.237 0.000 1.156 63 P CA 0.410 63.381 63.100 -0.214 0.000 0.884 63 P CB 0.486 32.125 31.700 -0.103 0.000 0.774 64 S N -0.858 114.665 115.700 -0.294 0.000 2.750 64 S HA 0.453 4.923 4.470 0.000 0.000 0.276 64 S C -0.538 173.768 174.600 -0.491 0.000 1.165 64 S CA -0.688 57.338 58.200 -0.289 0.000 1.047 64 S CB -0.187 62.919 63.200 -0.157 0.000 1.056 64 S HN -0.083 nan 8.310 nan 0.000 0.481 65 I N 4.170 124.451 120.570 -0.481 0.000 3.079 65 I HA 0.552 4.722 4.170 0.000 0.000 0.295 65 I C 0.338 176.218 176.117 -0.395 0.000 1.094 65 I CA 0.587 61.527 61.300 -0.599 0.000 1.295 65 I CB 1.238 39.019 38.000 -0.365 0.000 1.443 65 I HN 0.767 nan 8.210 nan 0.000 0.607 66 T N 0.800 115.153 114.554 -0.335 0.000 2.893 66 T HA 0.128 4.479 4.350 0.000 0.000 0.337 66 T C 0.373 174.927 174.700 -0.244 0.000 1.587 66 T CA -0.428 61.388 62.100 -0.473 0.000 1.066 66 T CB 0.121 68.232 68.868 -1.261 0.000 1.414 66 T HN 0.834 nan 8.240 nan 0.000 0.488 67 W N 1.640 122.982 121.300 0.070 0.000 2.207 67 W HA -0.284 4.376 4.660 0.000 0.000 0.335 67 W C 1.344 177.933 176.519 0.116 0.000 1.370 67 W CA 2.071 59.469 57.345 0.088 0.000 1.396 67 W CB -1.029 28.479 29.460 0.079 0.000 1.095 67 W HN 0.837 nan 8.180 nan 0.000 0.490 68 E N -0.815 119.049 120.200 -0.560 0.000 2.106 68 E HA -0.183 4.168 4.350 0.000 0.000 0.192 68 E C 2.062 178.552 176.600 -0.182 0.000 0.984 68 E CA 1.507 57.721 56.400 -0.310 0.000 0.806 68 E CB -0.472 28.969 29.700 -0.432 0.000 0.750 68 E HN 0.510 nan 8.360 nan 0.000 0.458 69 H N 0.082 119.036 119.070 -0.194 0.000 2.502 69 H HA -0.006 4.550 4.556 0.000 0.000 0.283 69 H C 0.975 176.352 175.328 0.082 0.000 1.015 69 H CA 1.088 57.130 56.048 -0.011 0.000 1.298 69 H CB -0.070 29.649 29.762 -0.071 0.000 1.411 69 H HN 0.174 nan 8.280 nan 0.000 0.556 70 T N -0.621 114.016 114.554 0.138 0.000 2.898 70 T HA 0.468 4.818 4.350 0.000 0.000 0.301 70 T C 0.856 175.549 174.700 -0.011 0.000 1.049 70 T CA 0.146 62.302 62.100 0.094 0.000 1.095 70 T CB 1.854 70.792 68.868 0.117 0.000 0.976 70 T HN 0.516 nan 8.240 nan 0.000 0.539 71 G N 1.554 110.189 108.800 -0.275 0.000 2.325 71 G HA2 0.203 4.164 3.960 0.000 0.000 0.285 71 G HA3 0.203 4.164 3.960 0.000 0.000 0.285 71 G C -1.445 173.032 174.900 -0.706 0.000 1.303 71 G CA -1.252 43.392 45.100 -0.759 0.000 0.970 71 G HN 0.836 nan 8.290 nan 0.000 0.490 72 R N -0.120 120.019 120.500 -0.602 0.000 2.255 72 R HA 0.541 4.881 4.340 0.000 0.000 0.326 72 R C -1.190 174.959 176.300 -0.252 0.000 0.986 72 R CA -0.355 55.554 56.100 -0.318 0.000 0.847 72 R CB 1.103 31.282 30.300 -0.203 0.000 1.111 72 R HN 0.456 nan 8.270 nan 0.000 0.452 73 Y N 0.183 120.434 120.300 -0.083 0.000 2.420 73 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 73 Y C 0.934 176.849 175.900 0.025 0.000 1.094 73 Y CA -0.356 57.735 58.100 -0.014 0.000 1.126 73 Y CB 2.419 40.877 38.460 -0.004 0.000 1.217 73 Y HN 0.668 nan 8.280 nan 0.000 0.462 74 G N 0.140 109.077 108.800 0.228 0.000 2.696 74 G HA2 0.578 4.538 3.960 0.000 0.000 0.295 74 G HA3 0.578 4.538 3.960 0.000 0.000 0.295 74 G C -1.658 173.393 174.900 0.251 0.000 1.398 74 G CA -0.865 44.354 45.100 0.198 0.000 0.920 74 G HN 0.968 nan 8.290 nan 0.000 0.492 75 c N 0.350 119.088 118.600 0.229 0.000 2.898 75 c HA 0.971 5.541 4.570 0.000 0.000 0.304 75 c C -0.563 173.702 174.090 0.293 0.000 1.237 75 c CA -0.892 55.586 56.329 0.249 0.000 1.529 75 c CB 1.091 43.730 42.510 0.214 0.000 2.021 75 c HN 1.160 nan 8.230 nan 0.000 0.474 76 Q N 1.235 121.240 119.800 0.341 0.000 2.501 76 Q HA 0.819 5.159 4.340 0.000 0.000 0.288 76 Q C -1.701 174.584 176.000 0.476 0.000 1.051 76 Q CA -0.640 55.373 55.803 0.351 0.000 0.788 76 Q CB 2.192 31.087 28.738 0.262 0.000 1.469 76 Q HN 1.085 nan 8.270 nan 0.000 0.416 77 Y N -1.613 118.845 120.300 0.263 0.000 2.605 77 Y HA 0.705 5.255 4.550 0.000 0.000 0.343 77 Y C -1.906 173.965 175.900 -0.048 0.000 1.036 77 Y CA -1.515 56.585 58.100 -0.001 0.000 1.065 77 Y CB 1.446 39.550 38.460 -0.594 0.000 1.288 77 Y HN 0.751 nan 8.280 nan 0.000 0.481 78 Y N 1.454 121.422 120.300 -0.554 0.000 2.341 78 Y HA 0.672 5.223 4.550 0.000 0.000 0.337 78 Y C -0.454 175.204 175.900 -0.403 0.000 1.014 78 Y CA -0.262 57.288 58.100 -0.916 0.000 1.111 78 Y CB 1.606 39.188 38.460 -1.463 0.000 1.194 78 Y HN 0.906 nan 8.280 nan 0.000 0.462 79 S N 5.054 120.325 115.700 -0.717 0.000 2.552 79 S HA 0.436 4.906 4.470 0.000 0.000 0.272 79 S C -1.222 173.068 174.600 -0.517 0.000 1.150 79 S CA -0.824 57.155 58.200 -0.369 0.000 0.849 79 S CB 0.945 64.135 63.200 -0.016 0.000 1.113 79 S HN 0.866 nan 8.310 nan 0.000 0.458 80 R N 1.804 122.118 120.500 -0.310 0.000 3.333 80 R HA -0.204 4.136 4.340 0.000 0.000 0.256 80 R C 0.751 176.851 176.300 -0.332 0.000 1.010 80 R CA 0.762 56.721 56.100 -0.236 0.000 0.680 80 R CB -2.527 27.677 30.300 -0.161 0.000 1.102 80 R HN 1.927 nan 8.270 nan 0.000 0.440 81 A N -0.970 121.581 122.820 -0.448 0.000 2.832 81 A HA -0.287 4.033 4.320 0.000 0.000 0.280 81 A C 0.257 177.543 177.584 -0.496 0.000 1.464 81 A CA 1.923 53.740 52.037 -0.365 0.000 0.804 81 A CB -0.513 18.428 19.000 -0.099 0.000 1.020 81 A HN 0.498 nan 8.150 nan 0.000 0.563 85 S N 0.665 116.254 115.700 -0.185 0.000 2.587 85 S HA 0.318 4.788 4.470 0.000 0.000 0.260 85 S C 0.219 174.805 174.600 -0.023 0.000 1.353 85 S CA -0.312 57.732 58.200 -0.260 0.000 0.995 85 S CB 0.960 63.800 63.200 -0.599 0.000 0.912 85 S HN 0.474 nan 8.310 nan 0.000 0.568 86 E N -0.015 120.179 120.200 -0.010 0.000 2.408 86 E HA 0.223 4.573 4.350 0.000 0.000 0.259 86 E C -0.374 176.261 176.600 0.059 0.000 1.110 86 E CA -0.286 56.129 56.400 0.025 0.000 0.929 86 E CB 0.290 30.007 29.700 0.028 0.000 0.971 86 E HN 0.475 nan 8.360 nan 0.000 0.438 87 L N 2.347 123.601 121.223 0.051 0.000 2.525 87 L HA -0.028 4.312 4.340 0.000 0.000 0.278 87 L C 0.634 177.567 176.870 0.104 0.000 1.218 87 L CA -0.132 54.757 54.840 0.083 0.000 0.878 87 L CB 0.215 42.298 42.059 0.040 0.000 1.127 87 L HN 0.623 nan 8.230 nan 0.000 0.492 88 S N 1.841 117.628 115.700 0.144 0.000 2.559 88 S HA -0.006 4.464 4.470 0.000 0.000 0.282 88 S C -0.096 174.569 174.600 0.109 0.000 1.336 88 S CA -1.032 57.252 58.200 0.140 0.000 1.037 88 S CB 0.397 63.691 63.200 0.156 0.000 0.853 88 S HN 0.495 nan 8.310 nan 0.000 0.523 89 D N 3.275 123.736 120.400 0.101 0.000 2.548 89 D HA 0.165 4.805 4.640 0.000 0.000 0.231 89 D C -1.901 174.454 176.300 0.093 0.000 1.142 89 D CA -0.692 53.360 54.000 0.087 0.000 0.866 89 D CB -0.051 40.801 40.800 0.086 0.000 1.190 89 D HN 0.462 nan 8.370 nan 0.000 0.469 90 P HA 0.096 nan 4.420 nan 0.000 0.271 90 P C -0.493 176.859 177.300 0.087 0.000 1.216 90 P CA -0.520 62.628 63.100 0.081 0.000 0.776 90 P CB 0.666 32.399 31.700 0.056 0.000 0.881 91 L N 4.662 125.948 121.223 0.105 0.000 2.287 91 L HA 0.306 4.646 4.340 0.000 0.000 0.287 91 L C -0.691 176.226 176.870 0.077 0.000 1.022 91 L CA -0.635 54.258 54.840 0.089 0.000 0.814 91 L CB 1.345 43.453 42.059 0.082 0.000 1.217 91 L HN 0.051 nan 8.230 nan 0.000 0.420 92 V N 6.456 126.387 119.914 0.028 0.000 2.385 92 V HA 0.271 4.391 4.120 0.000 0.000 0.269 92 V C -0.130 175.929 176.094 -0.058 0.000 1.043 92 V CA -0.400 61.874 62.300 -0.043 0.000 0.906 92 V CB 1.158 33.000 31.823 0.031 0.000 0.995 92 V HN 0.611 nan 8.190 nan 0.000 0.467 93 L N 7.521 128.701 121.223 -0.070 0.000 2.280 93 L HA 0.622 4.962 4.340 0.000 0.000 0.287 93 L C -0.360 176.428 176.870 -0.136 0.000 1.023 93 L CA 0.256 55.047 54.840 -0.081 0.000 0.819 93 L CB 1.531 43.590 42.059 0.000 0.000 1.212 93 L HN 0.413 nan 8.230 nan 0.000 0.420 94 V N 6.218 125.974 119.914 -0.263 0.000 2.513 94 V HA 0.503 4.624 4.120 0.000 0.000 0.299 94 V C 0.057 175.901 176.094 -0.416 0.000 1.035 94 V CA -0.541 61.478 62.300 -0.467 0.000 0.889 94 V CB 1.763 32.975 31.823 -1.018 0.000 0.988 94 V HN 0.872 nan 8.190 nan 0.000 0.440 95 M N 4.419 123.811 119.600 -0.347 0.000 2.364 95 M HA 0.599 5.079 4.480 0.000 0.000 0.334 95 M C 0.028 176.185 176.300 -0.238 0.000 1.107 95 M CA -0.186 54.970 55.300 -0.241 0.000 0.988 95 M CB 1.903 34.435 32.600 -0.114 0.000 1.673 95 M HN 0.898 nan 8.290 nan 0.000 0.441 96 T N 0.293 114.765 114.554 -0.137 0.000 2.948 96 T HA 0.799 5.149 4.350 0.000 0.000 0.285 96 T C 0.700 175.444 174.700 0.074 0.000 1.019 96 T CA 0.155 62.273 62.100 0.030 0.000 1.013 96 T CB 1.623 70.568 68.868 0.129 0.000 1.117 96 T HN 1.177 nan 8.240 nan 0.000 0.533 97 G N -0.425 108.467 108.800 0.152 0.000 2.157 97 G HA2 -0.076 3.884 3.960 0.000 0.000 0.239 97 G HA3 -0.076 3.884 3.960 0.000 0.000 0.239 97 G C 0.830 175.739 174.900 0.015 0.000 0.982 97 G CA 0.179 45.338 45.100 0.098 0.000 0.650 97 G HN 1.441 nan 8.290 nan 0.000 0.527 98 A N -1.086 121.663 122.820 -0.119 0.000 2.178 98 A HA 0.666 4.986 4.320 0.000 0.000 0.211 98 A C 0.582 177.881 177.584 -0.475 0.000 1.157 98 A CA 1.082 52.883 52.037 -0.393 0.000 0.780 98 A CB 0.063 18.658 19.000 -0.674 0.000 0.828 98 A HN 0.949 nan 8.150 nan 0.000 0.476 99 Y N -2.217 118.220 120.300 0.227 0.000 2.597 99 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 99 Y C -2.740 173.310 175.900 0.250 0.000 1.097 99 Y CA -2.894 55.361 58.100 0.259 0.000 1.037 99 Y CB 0.800 39.534 38.460 0.456 0.000 1.305 99 Y HN -0.158 nan 8.280 nan 0.000 0.463 100 P HA -0.003 nan 4.420 nan 0.000 0.266 100 P C -0.967 176.520 177.300 0.311 0.000 1.195 100 P CA -0.359 62.901 63.100 0.267 0.000 0.768 100 P CB 0.423 32.245 31.700 0.204 0.000 0.838 101 K N 4.579 125.106 120.400 0.213 0.000 2.401 101 K HA 0.244 4.564 4.320 0.000 0.000 0.278 101 K C -2.201 174.517 176.600 0.196 0.000 1.018 101 K CA -1.354 55.039 56.287 0.176 0.000 0.981 101 K CB -0.435 32.124 32.500 0.098 0.000 0.933 101 K HN 0.291 nan 8.250 nan 0.000 0.477 102 P HA 0.100 nan 4.420 nan 0.000 0.279 102 P C -0.761 176.610 177.300 0.118 0.000 1.282 102 P CA -0.521 62.719 63.100 0.232 0.000 0.788 102 P CB 0.663 32.563 31.700 0.334 0.000 1.139 103 T N 0.824 115.439 114.554 0.101 0.000 2.824 103 T HA 0.444 4.794 4.350 0.000 0.000 0.280 103 T C -0.378 174.336 174.700 0.023 0.000 0.995 103 T CA -0.257 61.873 62.100 0.049 0.000 1.009 103 T CB 0.523 69.415 68.868 0.041 0.000 0.955 103 T HN 0.221 nan 8.240 nan 0.000 0.452 104 L N 3.848 125.075 121.223 0.007 0.000 2.322 104 L HA 0.779 5.119 4.340 0.000 0.000 0.281 104 L C -0.208 176.661 176.870 -0.002 0.000 1.014 104 L CA -0.086 54.751 54.840 -0.005 0.000 0.815 104 L CB 1.373 43.423 42.059 -0.015 0.000 1.247 104 L HN 0.788 nan 8.230 nan 0.000 0.421 105 S N 3.504 119.200 115.700 -0.007 0.000 2.618 105 S HA 0.982 5.452 4.470 0.000 0.000 0.277 105 S C -0.863 173.731 174.600 -0.010 0.000 1.138 105 S CA -0.397 57.800 58.200 -0.006 0.000 0.844 105 S CB 1.565 64.760 63.200 -0.009 0.000 1.127 105 S HN 1.061 nan 8.310 nan 0.000 0.474 106 A N 1.476 124.291 122.820 -0.009 0.000 2.330 106 A HA 0.765 5.085 4.320 0.000 0.000 0.327 106 A C -0.788 176.785 177.584 -0.019 0.000 1.155 106 A CA -0.706 51.321 52.037 -0.016 0.000 0.803 106 A CB 0.975 19.967 19.000 -0.013 0.000 1.208 106 A HN 0.667 nan 8.150 nan 0.000 0.477 107 Q N 2.686 122.472 119.800 -0.024 0.000 2.339 107 Q HA 0.338 4.679 4.340 0.000 0.000 0.268 107 Q C -2.223 173.760 176.000 -0.029 0.000 1.027 107 Q CA -1.756 54.031 55.803 -0.026 0.000 0.759 107 Q CB 2.144 30.865 28.738 -0.029 0.000 1.244 107 Q HN 0.593 nan 8.270 nan 0.000 0.464 108 P HA 0.043 nan 4.420 nan 0.000 0.239 108 P C 0.036 177.324 177.300 -0.020 0.000 1.188 108 P CA 0.407 63.493 63.100 -0.023 0.000 0.794 108 P CB 0.945 32.631 31.700 -0.022 0.000 0.937 109 S N -0.119 115.568 115.700 -0.022 0.000 2.552 109 S HA 0.453 4.923 4.470 0.000 0.000 0.272 109 S C -2.720 171.869 174.600 -0.019 0.000 1.150 109 S CA -1.119 57.071 58.200 -0.017 0.000 0.849 109 S CB 1.501 64.690 63.200 -0.018 0.000 1.113 109 S HN -0.229 nan 8.310 nan 0.000 0.458 110 P HA 0.210 nan 4.420 nan 0.000 0.255 110 P C -0.309 176.986 177.300 -0.008 0.000 1.248 110 P CA 0.125 63.223 63.100 -0.003 0.000 0.807 110 P CB -0.043 31.667 31.700 0.015 0.000 1.150 111 V N 1.399 121.304 119.914 -0.015 0.000 2.364 111 V HA 0.218 4.338 4.120 0.000 0.000 0.272 111 V C 0.254 176.325 176.094 -0.039 0.000 1.036 111 V CA -0.462 61.826 62.300 -0.020 0.000 0.880 111 V CB 1.628 33.444 31.823 -0.012 0.000 0.991 111 V HN -0.192 nan 8.190 nan 0.000 0.460 112 V N 3.422 123.301 119.914 -0.059 0.000 2.588 112 V HA 0.370 4.490 4.120 0.000 0.000 0.304 112 V C 0.335 176.379 176.094 -0.083 0.000 1.042 112 V CA -0.553 61.695 62.300 -0.086 0.000 0.877 112 V CB 2.088 33.825 31.823 -0.143 0.000 0.996 112 V HN 0.849 nan 8.190 nan 0.000 0.425 113 T N 2.762 117.274 114.554 -0.070 0.000 2.916 113 T HA 0.092 4.442 4.350 0.000 0.000 0.303 113 T C 0.614 175.270 174.700 -0.073 0.000 1.025 113 T CA 0.421 62.487 62.100 -0.057 0.000 1.142 113 T CB 0.637 69.480 68.868 -0.043 0.000 0.947 113 T HN 0.911 nan 8.240 nan 0.000 0.544 114 S N 3.004 118.672 115.700 -0.053 0.000 2.544 114 S HA 0.363 4.833 4.470 0.000 0.000 0.290 114 S C 1.546 176.116 174.600 -0.050 0.000 1.276 114 S CA 0.887 59.057 58.200 -0.049 0.000 1.075 114 S CB -0.664 62.527 63.200 -0.016 0.000 0.849 114 S HN 1.454 nan 8.310 nan 0.000 0.494 115 G N 3.221 111.981 108.800 -0.066 0.000 2.199 115 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 115 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 115 G C 0.554 175.410 174.900 -0.074 0.000 0.982 115 G CA 0.186 45.254 45.100 -0.053 0.000 0.632 115 G HN 1.238 nan 8.290 nan 0.000 0.529 116 G N -0.764 107.976 108.800 -0.100 0.000 2.543 116 G HA2 0.671 4.631 3.960 0.000 0.000 0.290 116 G HA3 0.671 4.631 3.960 0.000 0.000 0.290 116 G C -0.026 174.791 174.900 -0.139 0.000 1.310 116 G CA -0.567 44.474 45.100 -0.099 0.000 1.025 116 G HN 0.489 nan 8.290 nan 0.000 0.502 117 R N -1.987 118.446 120.500 -0.112 0.000 2.854 117 R HA 0.683 5.024 4.340 0.000 0.000 0.271 117 R C -1.567 174.673 176.300 -0.101 0.000 0.994 117 R CA -0.734 55.298 56.100 -0.113 0.000 0.945 117 R CB 2.549 32.809 30.300 -0.067 0.000 1.194 117 R HN 0.405 nan 8.270 nan 0.000 0.476 118 V N 0.381 120.236 119.914 -0.098 0.000 3.114 118 V HA 0.453 4.573 4.120 0.000 0.000 0.308 118 V C -1.068 174.996 176.094 -0.051 0.000 1.168 118 V CA -0.416 61.839 62.300 -0.075 0.000 1.015 118 V CB 2.826 34.597 31.823 -0.087 0.000 1.050 118 V HN 0.771 nan 8.190 nan 0.000 0.433 119 T N 6.200 120.732 114.554 -0.037 0.000 2.767 119 T HA 0.583 4.933 4.350 0.000 0.000 0.288 119 T C -0.474 174.218 174.700 -0.013 0.000 0.963 119 T CA -0.144 61.946 62.100 -0.017 0.000 1.019 119 T CB 0.568 69.422 68.868 -0.024 0.000 0.923 119 T HN 0.472 nan 8.240 nan 0.000 0.468 120 L N 3.432 124.666 121.223 0.018 0.000 2.317 120 L HA 0.552 4.892 4.340 0.000 0.000 0.281 120 L C 0.143 177.069 176.870 0.094 0.000 1.024 120 L CA -0.785 54.064 54.840 0.015 0.000 0.810 120 L CB 1.770 43.792 42.059 -0.061 0.000 1.240 120 L HN 0.538 nan 8.230 nan 0.000 0.427 121 Q N 2.057 121.877 119.800 0.033 0.000 2.337 121 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 121 Q C -1.705 174.280 176.000 -0.025 0.000 1.023 121 Q CA -0.576 55.225 55.803 -0.003 0.000 0.829 121 Q CB 2.367 31.075 28.738 -0.051 0.000 1.306 121 Q HN 0.697 nan 8.270 nan 0.000 0.449 122 c N 3.231 121.775 118.600 -0.094 0.000 2.322 122 c HA 0.596 5.166 4.570 0.000 0.000 0.324 122 c C -0.453 173.436 174.090 -0.335 0.000 1.284 122 c CA -0.432 55.803 56.329 -0.156 0.000 1.606 122 c CB 0.809 43.215 42.510 -0.173 0.000 2.251 122 c HN 0.901 nan 8.230 nan 0.000 0.502 123 E N 1.693 121.829 120.200 -0.107 0.000 2.292 123 E HA 0.625 4.976 4.350 0.000 0.000 0.272 123 E C -0.898 175.800 176.600 0.164 0.000 0.881 123 E CA -0.056 56.319 56.400 -0.042 0.000 0.754 123 E CB 1.737 31.412 29.700 -0.041 0.000 1.201 123 E HN 0.812 nan 8.360 nan 0.000 0.425 124 S N 2.348 118.205 115.700 0.262 0.000 2.568 124 S HA 0.178 4.648 4.470 0.000 0.000 0.293 124 S C 0.569 175.252 174.600 0.139 0.000 1.089 124 S CA -0.764 57.620 58.200 0.306 0.000 0.945 124 S CB 1.839 65.371 63.200 0.554 0.000 1.077 124 S HN 0.711 nan 8.310 nan 0.000 0.485 125 Q N 0.768 120.618 119.800 0.083 0.000 2.245 125 Q HA 0.155 4.495 4.340 0.000 0.000 0.201 125 Q C 0.455 176.429 176.000 -0.044 0.000 0.955 125 Q CA 1.210 57.025 55.803 0.020 0.000 0.870 125 Q CB -0.161 28.590 28.738 0.023 0.000 0.945 125 Q HN 0.884 nan 8.270 nan 0.000 0.461 126 V N 0.562 120.403 119.914 -0.122 0.000 2.513 126 V HA 0.716 4.836 4.120 0.000 0.000 0.299 126 V C -0.138 175.707 176.094 -0.415 0.000 1.035 126 V CA -0.490 61.643 62.300 -0.278 0.000 0.889 126 V CB 1.346 32.928 31.823 -0.402 0.000 0.988 126 V HN 0.203 nan 8.190 nan 0.000 0.440 127 A N 4.293 126.919 122.820 -0.324 0.000 2.440 127 A HA 0.745 5.065 4.320 0.000 0.000 0.251 127 A C -0.531 176.780 177.584 -0.456 0.000 1.089 127 A CA 0.081 51.976 52.037 -0.237 0.000 0.779 127 A CB -0.242 18.676 19.000 -0.137 0.000 1.022 127 A HN 0.779 nan 8.150 nan 0.000 0.492 128 F N 0.959 120.773 119.950 -0.228 0.000 2.492 128 F HA 0.495 5.022 4.527 0.000 0.000 0.327 128 F C 1.629 177.197 175.800 -0.388 0.000 1.079 128 F CA 0.117 57.836 58.000 -0.468 0.000 0.967 128 F CB 2.153 40.588 39.000 -0.942 0.000 1.169 128 F HN 0.678 nan 8.300 nan 0.000 0.472 129 G N 1.085 109.771 108.800 -0.189 0.000 2.422 129 G HA2 0.303 4.263 3.960 0.000 0.000 0.218 129 G HA3 0.303 4.263 3.960 0.000 0.000 0.218 129 G C 0.446 175.134 174.900 -0.352 0.000 1.146 129 G CA 0.842 45.814 45.100 -0.213 0.000 0.769 129 G HN 0.944 nan 8.290 nan 0.000 0.547 130 G N -2.009 106.306 108.800 -0.809 0.000 2.649 130 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 130 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 130 G C -1.842 172.536 174.900 -0.871 0.000 1.426 130 G CA -0.981 43.685 45.100 -0.723 0.000 0.794 130 G HN -0.012 nan 8.290 nan 0.000 0.483 131 F N -0.455 119.408 119.950 -0.144 0.000 2.579 131 F HA 0.727 5.254 4.527 0.000 0.000 0.324 131 F C -0.041 175.885 175.800 0.210 0.000 1.058 131 F CA -1.007 57.015 58.000 0.036 0.000 0.944 131 F CB 2.327 41.422 39.000 0.158 0.000 1.245 131 F HN 0.091 nan 8.300 nan 0.000 0.477 132 I N 3.075 123.772 120.570 0.212 0.000 2.509 132 I HA 0.387 4.557 4.170 0.000 0.000 0.293 132 I C -1.186 174.832 176.117 -0.165 0.000 1.020 132 I CA -0.805 60.460 61.300 -0.060 0.000 1.088 132 I CB 1.760 39.359 38.000 -0.669 0.000 1.267 132 I HN 0.350 nan 8.210 nan 0.000 0.430 133 L N 6.316 127.271 121.223 -0.447 0.000 2.313 133 L HA 0.602 4.942 4.340 0.000 0.000 0.283 133 L C -0.854 175.927 176.870 -0.148 0.000 1.013 133 L CA 0.068 54.583 54.840 -0.542 0.000 0.816 133 L CB 1.294 42.590 42.059 -1.271 0.000 1.236 133 L HN 0.661 nan 8.230 nan 0.000 0.419 134 c N 4.071 122.701 118.600 0.051 0.000 2.417 134 c HA 0.519 5.089 4.570 0.000 0.000 0.324 134 c C -0.085 174.088 174.090 0.139 0.000 1.240 134 c CA -1.111 55.302 56.329 0.140 0.000 1.632 134 c CB 1.369 44.028 42.510 0.248 0.000 2.241 134 c HN 0.807 nan 8.230 nan 0.000 0.499 135 K N 2.715 123.151 120.400 0.060 0.000 2.201 135 K HA 0.388 4.708 4.320 0.000 0.000 0.278 135 K C 0.064 176.578 176.600 -0.144 0.000 1.027 135 K CA -0.008 56.155 56.287 -0.207 0.000 0.909 135 K CB 0.663 33.040 32.500 -0.205 0.000 1.062 135 K HN 0.767 nan 8.250 nan 0.000 0.465 144 c N 1.649 120.317 118.600 0.113 0.000 2.529 144 c HA 0.970 5.540 4.570 0.000 0.000 0.329 144 c C 0.161 174.306 174.090 0.093 0.000 1.194 144 c CA -0.764 55.630 56.329 0.108 0.000 1.779 144 c CB 1.153 43.768 42.510 0.175 0.000 2.322 144 c HN 0.861 nan 8.230 nan 0.000 0.500 145 L N 2.877 124.135 121.223 0.058 0.000 2.386 145 L HA 0.455 4.795 4.340 0.000 0.000 0.271 145 L C -0.671 176.310 176.870 0.184 0.000 0.993 145 L CA -0.362 54.556 54.840 0.130 0.000 0.819 145 L CB 1.814 43.982 42.059 0.181 0.000 1.294 145 L HN 0.831 nan 8.230 nan 0.000 0.414 146 N N 0.409 119.240 118.700 0.219 0.000 2.489 146 N HA 0.504 5.244 4.740 0.000 0.000 0.284 146 N C -0.399 175.321 175.510 0.350 0.000 1.158 146 N CA -0.780 52.450 53.050 0.300 0.000 0.965 146 N CB 1.308 39.933 38.487 0.230 0.000 1.195 146 N HN 0.540 nan 8.380 nan 0.000 0.506 147 S N -1.568 114.331 115.700 0.333 0.000 2.669 147 S HA 0.494 4.964 4.470 0.000 0.000 0.270 147 S C 0.381 174.996 174.600 0.025 0.000 1.225 147 S CA -0.792 57.443 58.200 0.059 0.000 0.991 147 S CB -0.040 63.142 63.200 -0.030 0.000 0.987 147 S HN 0.938 nan 8.310 nan 0.000 0.552 148 Q N 0.291 120.047 119.800 -0.072 0.000 2.283 148 Q HA 0.321 4.661 4.340 0.000 0.000 0.301 148 Q C -2.597 173.235 176.000 -0.281 0.000 1.063 148 Q CA -0.781 54.931 55.803 -0.151 0.000 0.952 148 Q CB -1.766 26.851 28.738 -0.202 0.000 1.166 148 Q HN 0.695 nan 8.270 nan 0.000 0.381 149 P HA 0.230 nan 4.420 nan 0.000 0.271 149 P C -0.888 176.138 177.300 -0.457 0.000 1.216 149 P CA -0.099 62.867 63.100 -0.225 0.000 0.776 149 P CB 0.613 32.262 31.700 -0.086 0.000 0.881 150 H N 1.479 120.538 119.070 -0.018 0.000 2.646 150 H HA 0.314 4.870 4.556 0.000 0.000 0.328 150 H C 0.820 176.134 175.328 -0.024 0.000 0.998 150 H CA -0.530 55.510 56.048 -0.013 0.000 1.225 150 H CB 1.883 31.644 29.762 -0.001 0.000 1.457 150 H HN 0.418 nan 8.280 nan 0.000 0.505 151 A N 3.248 126.109 122.820 0.068 0.000 1.969 151 A HA -0.157 4.163 4.320 0.000 0.000 0.218 151 A C 2.421 180.024 177.584 0.031 0.000 1.169 151 A CA 1.650 53.707 52.037 0.034 0.000 0.635 151 A CB -0.287 18.727 19.000 0.023 0.000 0.810 151 A HN 0.722 nan 8.150 nan 0.000 0.445 152 R N -0.380 120.146 120.500 0.044 0.000 2.275 152 R HA 0.420 4.761 4.340 0.000 0.000 0.199 152 R C 1.408 177.712 176.300 0.006 0.000 0.989 152 R CA 1.509 57.619 56.100 0.016 0.000 1.016 152 R CB -1.642 28.663 30.300 0.008 0.000 0.918 152 R HN 2.209 nan 8.270 nan 0.000 0.473 153 G N -1.127 107.701 108.800 0.047 0.000 2.692 153 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 153 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 153 G C -0.116 174.792 174.900 0.013 0.000 1.243 153 G CA 0.171 45.288 45.100 0.028 0.000 0.782 153 G HN 1.673 nan 8.290 nan 0.000 0.625 154 S N -1.369 114.369 115.700 0.062 0.000 2.588 154 S HA 0.835 5.305 4.470 0.000 0.000 0.275 154 S C 0.984 175.714 174.600 0.217 0.000 1.130 154 S CA 0.676 58.892 58.200 0.026 0.000 0.855 154 S CB 1.737 64.835 63.200 -0.171 0.000 1.116 154 S HN 2.336 nan 8.310 nan 0.000 0.472 155 S N 0.323 116.097 115.700 0.124 0.000 2.556 155 S HA 0.284 4.755 4.470 0.000 0.000 0.216 155 S C 0.510 175.185 174.600 0.124 0.000 0.970 155 S CA -0.388 57.926 58.200 0.190 0.000 0.912 155 S CB -0.545 62.692 63.200 0.061 0.000 0.790 155 S HN 1.021 nan 8.310 nan 0.000 0.504 156 R N -0.325 120.135 120.500 -0.066 0.000 2.710 156 R HA 0.761 5.101 4.340 0.000 0.000 0.270 156 R C -2.047 173.924 176.300 -0.549 0.000 1.021 156 R CA -0.632 55.196 56.100 -0.454 0.000 0.889 156 R CB 0.979 31.133 30.300 -0.244 0.000 1.243 156 R HN 0.141 nan 8.270 nan 0.000 0.464 157 A N 2.491 124.870 122.820 -0.735 0.000 2.498 157 A HA 0.772 5.092 4.320 0.000 0.000 0.298 157 A C -1.454 175.887 177.584 -0.405 0.000 1.075 157 A CA -0.814 50.932 52.037 -0.484 0.000 0.714 157 A CB 1.527 20.272 19.000 -0.424 0.000 1.299 157 A HN 0.539 nan 8.150 nan 0.000 0.407 158 I N 0.195 120.485 120.570 -0.466 0.000 2.689 158 I HA 0.712 4.882 4.170 0.000 0.000 0.299 158 I C -1.326 174.446 176.117 -0.575 0.000 1.059 158 I CA -0.171 60.934 61.300 -0.326 0.000 1.055 158 I CB 2.031 39.926 38.000 -0.175 0.000 1.243 158 I HN 0.525 nan 8.210 nan 0.000 0.425 159 F N 2.384 122.294 119.950 -0.066 0.000 2.569 159 F HA 0.506 5.033 4.527 0.000 0.000 0.312 159 F C 0.131 175.896 175.800 -0.057 0.000 1.109 159 F CA -0.798 57.174 58.000 -0.047 0.000 0.919 159 F CB 2.122 41.092 39.000 -0.050 0.000 1.211 159 F HN 0.224 nan 8.300 nan 0.000 0.446 160 S N 1.966 117.747 115.700 0.135 0.000 2.480 160 S HA 0.713 5.183 4.470 0.000 0.000 0.286 160 S C -1.177 173.466 174.600 0.071 0.000 1.180 160 S CA -0.495 57.742 58.200 0.063 0.000 1.075 160 S CB 1.086 64.305 63.200 0.031 0.000 0.996 160 S HN 0.620 nan 8.310 nan 0.000 0.487 161 V N 5.216 125.139 119.914 0.014 0.000 2.735 161 V HA 0.948 5.068 4.120 0.000 0.000 0.310 161 V C 0.236 176.293 176.094 -0.061 0.000 1.061 161 V CA 0.931 63.245 62.300 0.023 0.000 0.913 161 V CB 0.912 32.723 31.823 -0.020 0.000 1.005 161 V HN 1.435 nan 8.190 nan 0.000 0.428 162 G N 5.899 114.675 108.800 -0.039 0.000 2.343 162 G HA2 0.072 4.033 3.960 0.000 0.000 0.562 162 G HA3 0.072 4.033 3.960 0.000 0.000 0.562 162 G C -3.103 171.791 174.900 -0.010 0.000 1.269 162 G CA -0.339 44.654 45.100 -0.179 0.000 1.011 162 G HN 0.884 nan 8.290 nan 0.000 0.498 163 P HA 0.419 nan 4.420 nan 0.000 0.265 163 P C 0.478 177.643 177.300 -0.225 0.000 1.193 163 P CA 0.179 63.218 63.100 -0.101 0.000 0.765 163 P CB 0.984 32.669 31.700 -0.025 0.000 0.823 164 V N 0.722 120.375 119.914 -0.436 0.000 2.567 164 V HA 0.607 4.727 4.120 0.000 0.000 0.289 164 V C 0.175 176.128 176.094 -0.234 0.000 1.049 164 V CA -0.565 61.260 62.300 -0.791 0.000 0.969 164 V CB 0.971 32.161 31.823 -1.056 0.000 0.995 164 V HN 0.679 nan 8.190 nan 0.000 0.471 165 S N 3.210 118.969 115.700 0.099 0.000 2.578 165 S HA 0.677 5.147 4.470 0.000 0.000 0.301 165 S C -2.137 172.594 174.600 0.219 0.000 1.091 165 S CA -1.529 56.784 58.200 0.187 0.000 1.032 165 S CB 1.664 65.018 63.200 0.256 0.000 1.064 165 S HN 0.633 nan 8.310 nan 0.000 0.508 166 P HA 0.180 nan 4.420 nan 0.000 0.231 166 P C 1.162 178.538 177.300 0.127 0.000 1.168 166 P CA 0.937 64.105 63.100 0.113 0.000 0.779 166 P CB -0.462 31.275 31.700 0.062 0.000 0.844 167 N N -0.847 117.930 118.700 0.128 0.000 2.398 167 N HA 0.190 4.930 4.740 0.000 0.000 0.188 167 N C 1.043 176.601 175.510 0.079 0.000 1.122 167 N CA 0.619 53.722 53.050 0.089 0.000 0.866 167 N CB -0.497 38.030 38.487 0.068 0.000 0.970 167 N HN 0.266 nan 8.380 nan 0.000 0.462 168 R N 0.089 120.670 120.500 0.135 0.000 2.807 168 R HA 0.790 5.130 4.340 0.000 0.000 0.276 168 R C -0.405 175.891 176.300 -0.006 0.000 0.979 168 R CA -0.786 55.313 56.100 -0.001 0.000 0.928 168 R CB 0.347 30.569 30.300 -0.130 0.000 1.191 168 R HN 0.503 nan 8.270 nan 0.000 0.471 169 R N 0.053 120.450 120.500 -0.171 0.000 2.404 169 R HA 0.447 4.787 4.340 0.000 0.000 0.291 169 R C -1.108 174.976 176.300 -0.360 0.000 1.025 169 R CA -0.147 55.889 56.100 -0.106 0.000 0.991 169 R CB 1.031 31.289 30.300 -0.069 0.000 1.053 169 R HN 0.742 nan 8.270 nan 0.000 0.479 170 W N 1.721 123.004 121.300 -0.029 0.000 2.433 170 W HA 0.322 4.982 4.660 -0.000 0.000 0.288 170 W C -0.753 175.727 176.519 -0.065 0.000 0.986 170 W CA -0.262 57.062 57.345 -0.036 0.000 1.680 170 W CB 1.538 31.044 29.460 0.076 0.000 1.615 170 W HN 0.325 nan 8.180 nan 0.000 0.416 171 S N 1.506 117.122 115.700 -0.140 0.000 2.473 171 S HA 0.591 5.061 4.470 0.000 0.000 0.307 171 S C -0.998 173.432 174.600 -0.284 0.000 1.094 171 S CA -0.580 57.567 58.200 -0.089 0.000 1.070 171 S CB 1.170 64.320 63.200 -0.083 0.000 1.019 171 S HN 0.340 nan 8.310 nan 0.000 0.480 172 H N 0.785 119.878 119.070 0.038 0.000 2.895 172 H HA 0.658 5.214 4.556 0.000 0.000 0.373 172 H C -0.323 174.992 175.328 -0.021 0.000 1.174 172 H CA -0.776 55.278 56.048 0.011 0.000 1.144 172 H CB 1.411 31.177 29.762 0.007 0.000 1.793 172 H HN 0.433 nan 8.280 nan 0.000 0.551 173 R N 0.657 121.205 120.500 0.080 0.000 2.837 173 R HA 0.694 5.034 4.340 0.000 0.000 0.271 173 R C -1.300 174.921 176.300 -0.132 0.000 0.993 173 R CA -0.828 55.239 56.100 -0.055 0.000 0.931 173 R CB 2.296 32.524 30.300 -0.121 0.000 1.206 173 R HN 0.599 nan 8.270 nan 0.000 0.474 174 c N 1.095 119.531 118.600 -0.272 0.000 2.971 174 c HA 0.795 5.365 4.570 0.000 0.000 0.310 174 c C -1.557 172.274 174.090 -0.431 0.000 1.285 174 c CA -0.579 55.610 56.329 -0.233 0.000 1.593 174 c CB 0.994 43.444 42.510 -0.099 0.000 2.076 174 c HN 0.777 nan 8.230 nan 0.000 0.472 175 Y N 1.021 121.295 120.300 -0.044 0.000 2.581 175 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 175 Y C 0.635 176.356 175.900 -0.298 0.000 1.036 175 Y CA -0.074 57.960 58.100 -0.110 0.000 1.042 175 Y CB 1.933 40.296 38.460 -0.162 0.000 1.289 175 Y HN 0.980 nan 8.280 nan 0.000 0.471 176 G N 0.299 108.746 108.800 -0.589 0.000 2.417 176 G HA2 0.585 4.545 3.960 0.000 0.000 0.334 176 G HA3 0.585 4.545 3.960 0.000 0.000 0.334 176 G C -1.869 172.456 174.900 -0.958 0.000 1.150 176 G CA -0.602 43.436 45.100 -1.770 0.000 0.923 176 G HN 0.649 nan 8.290 nan 0.000 0.485 177 Y N -1.131 118.723 120.300 -0.744 0.000 2.655 177 Y HA 0.660 5.210 4.550 0.000 0.000 0.336 177 Y C -1.116 174.761 175.900 -0.038 0.000 1.154 177 Y CA -1.676 56.343 58.100 -0.135 0.000 1.055 177 Y CB 1.572 40.047 38.460 0.026 0.000 1.295 177 Y HN 0.443 nan 8.280 nan 0.000 0.465 178 D N 1.359 121.876 120.400 0.195 0.000 2.210 178 D HA 0.149 4.789 4.640 0.000 0.000 0.249 178 D C 0.454 176.883 176.300 0.215 0.000 1.078 178 D CA -0.254 53.800 54.000 0.092 0.000 0.875 178 D CB 1.895 42.769 40.800 0.123 0.000 1.175 178 D HN 0.674 nan 8.370 nan 0.000 0.440 179 L N 3.994 125.276 121.223 0.098 0.000 2.191 179 L HA -0.118 4.222 4.340 0.000 0.000 0.212 179 L C 1.821 178.771 176.870 0.134 0.000 1.103 179 L CA 1.148 56.080 54.840 0.154 0.000 0.769 179 L CB -0.863 41.235 42.059 0.065 0.000 0.908 179 L HN 0.454 nan 8.230 nan 0.000 0.438 180 N N -0.882 117.886 118.700 0.112 0.000 2.515 180 N HA -0.005 4.735 4.740 0.000 0.000 0.185 180 N C 0.233 175.816 175.510 0.122 0.000 1.109 180 N CA 0.765 53.875 53.050 0.099 0.000 0.903 180 N CB 0.098 38.636 38.487 0.085 0.000 0.969 180 N HN 0.372 nan 8.380 nan 0.000 0.450 181 S N -1.116 114.678 115.700 0.157 0.000 2.486 181 S HA 0.284 4.754 4.470 0.000 0.000 0.144 181 S C -2.323 172.350 174.600 0.121 0.000 1.542 181 S CA -0.913 57.387 58.200 0.167 0.000 1.262 181 S CB 1.724 65.071 63.200 0.245 0.000 1.462 181 S HN -0.069 nan 8.310 nan 0.000 0.381 182 P HA -0.001 nan 4.420 nan 0.000 0.237 182 P C 0.171 177.245 177.300 -0.377 0.000 1.178 182 P CA 0.638 63.535 63.100 -0.338 0.000 0.766 182 P CB -0.400 30.963 31.700 -0.562 0.000 0.876 183 Y N -1.022 119.327 120.300 0.080 0.000 2.468 183 Y HA 0.205 4.755 4.550 0.000 0.000 0.268 183 Y C 0.924 176.715 175.900 -0.181 0.000 1.177 183 Y CA -0.483 57.567 58.100 -0.083 0.000 1.265 183 Y CB 0.403 38.824 38.460 -0.065 0.000 1.103 183 Y HN -0.313 nan 8.280 nan 0.000 0.522 184 V N 0.949 120.946 119.914 0.138 0.000 2.378 184 V HA 0.234 4.354 4.120 0.000 0.000 0.288 184 V C -0.791 175.582 176.094 0.465 0.000 1.016 184 V CA -0.920 61.476 62.300 0.160 0.000 0.840 184 V CB 0.599 32.560 31.823 0.230 0.000 0.994 184 V HN 0.163 nan 8.190 nan 0.000 0.431 185 W N 1.906 123.258 121.300 0.086 0.000 2.736 185 W HA 0.637 5.296 4.660 -0.000 0.000 0.355 185 W C 0.787 177.429 176.519 0.205 0.000 1.102 185 W CA -1.352 56.085 57.345 0.152 0.000 1.164 185 W CB 1.541 30.941 29.460 -0.100 0.000 1.422 185 W HN 0.649 nan 8.180 nan 0.000 0.572 186 S N 0.504 116.574 115.700 0.616 0.000 2.592 186 S HA 0.151 4.621 4.470 0.000 0.000 0.256 186 S C 0.420 175.295 174.600 0.460 0.000 1.369 186 S CA -0.336 58.178 58.200 0.524 0.000 0.984 186 S CB 0.189 63.614 63.200 0.374 0.000 0.919 186 S HN 0.316 nan 8.310 nan 0.000 0.576 187 S N 3.178 119.070 115.700 0.319 0.000 2.563 187 S HA 0.239 4.709 4.470 0.000 0.000 0.284 187 S C -2.114 172.606 174.600 0.201 0.000 1.331 187 S CA -0.590 57.765 58.200 0.259 0.000 1.047 187 S CB -0.176 63.126 63.200 0.171 0.000 0.859 187 S HN 0.677 nan 8.310 nan 0.000 0.514 188 P HA 0.103 nan 4.420 nan 0.000 0.271 188 P C -0.111 177.067 177.300 -0.204 0.000 1.218 188 P CA -0.410 62.471 63.100 -0.367 0.000 0.780 188 P CB 0.380 31.968 31.700 -0.187 0.000 0.901 189 S N 1.834 117.367 115.700 -0.278 0.000 2.572 189 S HA 0.021 4.491 4.470 0.000 0.000 0.267 189 S C 0.146 174.701 174.600 -0.076 0.000 1.361 189 S CA -0.407 57.728 58.200 -0.109 0.000 1.009 189 S CB -0.297 62.849 63.200 -0.089 0.000 0.888 189 S HN 0.357 nan 8.310 nan 0.000 0.553 190 D N 0.609 120.995 120.400 -0.024 0.000 2.443 190 D HA 0.114 4.754 4.640 0.000 0.000 0.234 190 D C 0.221 176.514 176.300 -0.011 0.000 1.172 190 D CA -0.164 53.831 54.000 -0.009 0.000 0.878 190 D CB -0.006 40.799 40.800 0.007 0.000 1.204 190 D HN 0.508 nan 8.370 nan 0.000 0.453 191 L N 1.564 122.788 121.223 0.002 0.000 2.456 191 L HA 0.211 4.551 4.340 0.000 0.000 0.272 191 L C -0.585 176.303 176.870 0.031 0.000 1.189 191 L CA 0.209 55.058 54.840 0.015 0.000 0.846 191 L CB 0.321 42.390 42.059 0.018 0.000 1.111 191 L HN 0.350 nan 8.230 nan 0.000 0.475 192 L N 4.707 125.964 121.223 0.056 0.000 2.356 192 L HA 0.526 4.866 4.340 0.000 0.000 0.277 192 L C -0.917 176.022 176.870 0.115 0.000 0.996 192 L CA -0.321 54.563 54.840 0.074 0.000 0.822 192 L CB 1.320 43.420 42.059 0.068 0.000 1.256 192 L HN 0.698 nan 8.230 nan 0.000 0.413 193 E N 5.309 125.567 120.200 0.098 0.000 2.195 193 E HA 0.475 4.825 4.350 0.000 0.000 0.271 193 E C -1.218 175.461 176.600 0.131 0.000 0.923 193 E CA -0.822 55.654 56.400 0.125 0.000 0.790 193 E CB 2.570 32.321 29.700 0.085 0.000 1.155 193 E HN 0.520 nan 8.360 nan 0.000 0.402 194 L N 2.401 123.735 121.223 0.185 0.000 2.357 194 L HA 0.365 4.705 4.340 0.000 0.000 0.273 194 L C -0.471 176.457 176.870 0.096 0.000 1.080 194 L CA -0.974 53.937 54.840 0.118 0.000 0.803 194 L CB 0.577 42.687 42.059 0.087 0.000 1.174 194 L HN 0.312 nan 8.230 nan 0.000 0.443 195 L N 3.340 124.590 121.223 0.044 0.000 2.272 195 L HA 0.433 4.774 4.340 0.000 0.000 0.289 195 L C -0.591 176.283 176.870 0.006 0.000 1.032 195 L CA -0.129 54.733 54.840 0.036 0.000 0.810 195 L CB 1.557 43.631 42.059 0.024 0.000 1.205 195 L HN 0.239 nan 8.230 nan 0.000 0.422 196 V N 7.243 127.167 119.914 0.017 0.000 2.294 196 V HA 0.391 4.511 4.120 0.000 0.000 0.272 196 V C -1.920 174.179 176.094 0.009 0.000 1.027 196 V CA -1.399 60.896 62.300 -0.009 0.000 0.823 196 V CB 0.639 32.454 31.823 -0.013 0.000 1.030 196 V HN 0.744 nan 8.190 nan 0.000 0.457 197 P HA 0.348 nan 4.420 nan 0.000 0.265 197 P C 0.310 177.615 177.300 0.008 0.000 1.193 197 P CA 0.478 63.581 63.100 0.005 0.000 0.765 197 P CB 0.835 32.534 31.700 -0.001 0.000 0.823 198 G N 0.000 108.808 108.800 0.013 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.108 45.100 0.013 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925