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 2z90_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSARRTESDI QGFHATPEFG GNLQKVLVDL IELSLQGKQA HWNVVGSNFR DATA SEQUENCE DLHLQLDELV DFAREGSDTI AERMRALDAV PDGRSDTVAA TTTLPEFPAF DATA SEQUENCE ERSTADVVDL ITTRINATVD TIRRVHDAVD AEDPSTADLL HGLIDGLEKQ DATA SEQUENCE AWLIRSENRK V 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N -0.074 115.626 115.700 0.000 0.000 2.652 2 S HA 0.772 5.242 4.470 -0.000 0.000 0.273 2 S C -0.027 174.573 174.600 0.000 0.000 1.172 2 S CA 0.518 58.718 58.200 0.000 0.000 1.009 2 S CB 1.341 64.541 63.200 0.000 0.000 1.094 2 S HN 1.947 nan 8.310 nan 0.000 0.471 3 A N 4.264 127.084 122.820 0.000 0.000 2.431 3 A HA 0.382 4.701 4.320 -0.000 0.000 0.239 3 A C 0.646 178.230 177.584 0.001 0.000 1.230 3 A CA -0.211 51.826 52.037 0.000 0.000 0.928 3 A CB 0.151 19.151 19.000 0.000 0.000 1.006 3 A HN 0.715 nan 8.150 nan 0.000 0.520 4 R N 1.076 121.577 120.500 0.001 0.000 2.585 4 R HA 0.170 4.510 4.340 -0.000 0.000 0.275 4 R C -0.206 176.095 176.300 0.002 0.000 1.018 4 R CA 0.241 56.342 56.100 0.001 0.000 1.072 4 R CB 0.410 30.710 30.300 0.001 0.000 0.953 4 R HN 0.401 nan 8.270 nan 0.000 0.419 5 R N 0.717 121.218 120.500 0.002 0.000 2.582 5 R HA 0.032 4.372 4.340 -0.000 0.000 0.271 5 R C 1.179 177.481 176.300 0.003 0.000 1.078 5 R CA -0.198 55.904 56.100 0.003 0.000 1.127 5 R CB 0.870 31.173 30.300 0.004 0.000 1.038 5 R HN 0.566 nan 8.270 nan 0.000 0.500 6 T N 0.731 115.286 114.554 0.003 0.000 2.815 6 T HA -0.061 4.288 4.350 -0.000 0.000 0.244 6 T C -0.297 174.405 174.700 0.003 0.000 1.040 6 T CA 0.192 62.293 62.100 0.002 0.000 1.176 6 T CB -0.113 68.756 68.868 0.002 0.000 0.880 6 T HN 0.660 nan 8.240 nan 0.000 0.414 7 E N 1.329 121.531 120.200 0.003 0.000 2.768 7 E HA -0.170 4.180 4.350 -0.000 0.000 0.345 7 E C 0.985 177.588 176.600 0.004 0.000 0.688 7 E CA 0.297 56.699 56.400 0.004 0.000 1.238 7 E CB 0.332 30.036 29.700 0.006 0.000 0.667 7 E HN 0.552 nan 8.360 nan 0.000 0.455 8 S N 2.132 117.834 115.700 0.004 0.000 2.425 8 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 8 S C 0.919 175.523 174.600 0.006 0.000 1.024 8 S CA 0.851 59.053 58.200 0.004 0.000 0.951 8 S CB 0.251 63.453 63.200 0.003 0.000 0.796 8 S HN 0.587 nan 8.310 nan 0.000 0.498 9 D N 1.286 121.690 120.400 0.007 0.000 2.412 9 D HA 0.666 5.306 4.640 -0.000 0.000 0.276 9 D C -0.523 175.786 176.300 0.015 0.000 1.196 9 D CA -0.629 53.378 54.000 0.011 0.000 0.905 9 D CB -0.076 40.730 40.800 0.010 0.000 1.081 9 D HN 0.445 nan 8.370 nan 0.000 0.502 10 I N 1.512 122.092 120.570 0.017 0.000 2.441 10 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 10 I C 0.628 176.764 176.117 0.032 0.000 1.049 10 I CA -0.642 60.672 61.300 0.022 0.000 1.381 10 I CB 1.650 39.661 38.000 0.018 0.000 1.409 10 I HN 0.424 nan 8.210 nan 0.000 0.523 11 Q N 4.125 123.952 119.800 0.046 0.000 2.260 11 Q HA 0.382 4.721 4.340 -0.000 0.000 0.242 11 Q C 0.197 176.240 176.000 0.071 0.000 0.932 11 Q CA -0.375 55.475 55.803 0.077 0.000 0.891 11 Q CB 1.849 30.649 28.738 0.103 0.000 1.222 11 Q HN 0.829 nan 8.270 nan 0.000 0.453 12 G N 0.371 109.200 108.800 0.049 0.000 2.502 12 G HA2 0.348 4.308 3.960 -0.000 0.000 0.305 12 G HA3 0.348 4.308 3.960 -0.000 0.000 0.305 12 G C -1.096 173.760 174.900 -0.073 0.000 1.190 12 G CA -0.507 44.575 45.100 -0.031 0.000 0.933 12 G HN 0.471 nan 8.290 nan 0.000 0.503 13 F N 0.665 120.503 119.950 -0.186 0.000 2.504 13 F HA 0.370 4.897 4.527 -0.000 0.000 0.369 13 F C 0.126 175.748 175.800 -0.298 0.000 1.082 13 F CA -0.370 57.534 58.000 -0.160 0.000 1.216 13 F CB 0.392 39.308 39.000 -0.139 0.000 1.108 13 F HN 0.364 nan 8.300 nan 0.000 0.554 14 H N 4.578 123.222 119.070 -0.711 0.000 2.476 14 H HA 0.588 5.144 4.556 -0.000 0.000 0.328 14 H C -0.015 174.908 175.328 -0.676 0.000 1.073 14 H CA -0.475 55.279 56.048 -0.489 0.000 1.229 14 H CB 1.254 30.833 29.762 -0.305 0.000 1.432 14 H HN 0.791 nan 8.280 nan 0.000 0.477 15 A N 2.416 125.078 122.820 -0.263 0.000 2.386 15 A HA 0.392 4.712 4.320 -0.000 0.000 0.248 15 A C 0.568 178.105 177.584 -0.078 0.000 1.082 15 A CA -0.279 51.624 52.037 -0.223 0.000 0.789 15 A CB -0.022 19.013 19.000 0.058 0.000 1.025 15 A HN 0.808 nan 8.150 nan 0.000 0.490 16 T N -0.606 113.936 114.554 -0.020 0.000 2.899 16 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 16 T C -1.982 172.777 174.700 0.099 0.000 1.004 16 T CA -1.390 60.727 62.100 0.027 0.000 1.043 16 T CB 0.865 69.754 68.868 0.036 0.000 1.013 16 T HN 0.317 nan 8.240 nan 0.000 0.518 17 P HA -0.130 nan 4.420 nan 0.000 0.217 17 P C 1.402 178.745 177.300 0.072 0.000 1.148 17 P CA 1.066 64.200 63.100 0.056 0.000 0.828 17 P CB 0.140 31.857 31.700 0.028 0.000 0.783 18 E N -1.559 118.691 120.200 0.084 0.000 2.047 18 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 18 E C 1.849 178.514 176.600 0.109 0.000 0.987 18 E CA 0.760 57.208 56.400 0.080 0.000 0.799 18 E CB -0.543 29.204 29.700 0.079 0.000 0.752 18 E HN 0.114 nan 8.360 nan 0.000 0.449 19 F N 1.010 120.967 119.950 0.011 0.000 2.095 19 F HA -0.116 4.411 4.527 0.000 0.000 0.298 19 F C 2.064 177.872 175.800 0.014 0.000 1.104 19 F CA 2.161 60.172 58.000 0.018 0.000 1.232 19 F CB -0.712 38.312 39.000 0.039 0.000 0.987 19 F HN 0.098 nan 8.300 nan 0.000 0.475 20 G N -0.552 108.378 108.800 0.216 0.000 2.440 20 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 20 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 20 G C 1.899 176.790 174.900 -0.016 0.000 1.154 20 G CA 0.719 45.878 45.100 0.098 0.000 0.767 20 G HN 0.630 nan 8.290 nan 0.000 0.552 21 G N 0.624 109.421 108.800 -0.005 0.000 2.432 21 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.219 21 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.219 21 G C 1.738 176.598 174.900 -0.065 0.000 1.135 21 G CA 0.981 46.066 45.100 -0.025 0.000 0.767 21 G HN 0.392 nan 8.290 nan 0.000 0.550 22 N N 0.359 118.988 118.700 -0.119 0.000 2.216 22 N HA 0.034 4.774 4.740 -0.000 0.000 0.183 22 N C 2.248 177.646 175.510 -0.187 0.000 1.017 22 N CA 0.462 53.419 53.050 -0.155 0.000 0.861 22 N CB -0.205 38.158 38.487 -0.206 0.000 0.986 22 N HN 0.279 nan 8.380 nan 0.000 0.428 23 L N 0.748 121.817 121.223 -0.256 0.000 2.156 23 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 23 L C 2.410 179.214 176.870 -0.112 0.000 1.095 23 L CA 0.805 55.519 54.840 -0.211 0.000 0.770 23 L CB -0.334 41.581 42.059 -0.240 0.000 0.914 23 L HN 0.130 nan 8.230 nan 0.000 0.439 24 Q N 0.951 120.701 119.800 -0.084 0.000 2.226 24 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 24 Q C 1.989 177.962 176.000 -0.046 0.000 0.975 24 Q CA 1.647 57.421 55.803 -0.049 0.000 0.866 24 Q CB 0.034 28.753 28.738 -0.031 0.000 0.915 24 Q HN 0.231 nan 8.270 nan 0.000 0.440 25 K N -1.159 119.209 120.400 -0.055 0.000 2.057 25 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 25 K C 1.879 178.455 176.600 -0.040 0.000 1.050 25 K CA 1.266 57.528 56.287 -0.042 0.000 0.935 25 K CB -0.050 32.424 32.500 -0.043 0.000 0.715 25 K HN 0.058 nan 8.250 nan 0.000 0.439 26 V N 1.130 121.011 119.914 -0.055 0.000 2.307 26 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 26 V C 2.081 178.149 176.094 -0.043 0.000 1.045 26 V CA 1.396 63.668 62.300 -0.048 0.000 1.024 26 V CB -0.396 31.388 31.823 -0.065 0.000 0.651 26 V HN 0.273 nan 8.190 nan 0.000 0.449 27 L N 0.070 121.263 121.223 -0.050 0.000 1.990 27 L HA -0.158 4.181 4.340 -0.000 0.000 0.213 27 L C 2.398 179.247 176.870 -0.035 0.000 1.072 27 L CA 1.957 56.770 54.840 -0.045 0.000 0.755 27 L CB -0.697 41.336 42.059 -0.042 0.000 0.889 27 L HN 0.094 nan 8.230 nan 0.000 0.432 28 V N -0.115 119.781 119.914 -0.029 0.000 2.392 28 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 28 V C 2.091 178.174 176.094 -0.018 0.000 1.059 28 V CA 2.175 64.462 62.300 -0.021 0.000 1.051 28 V CB -0.611 31.202 31.823 -0.016 0.000 0.658 28 V HN 0.558 nan 8.190 nan 0.000 0.455 29 D N -0.740 119.650 120.400 -0.017 0.000 2.213 29 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 29 D C 2.097 178.388 176.300 -0.014 0.000 0.961 29 D CA 0.736 54.729 54.000 -0.010 0.000 0.853 29 D CB -0.033 40.764 40.800 -0.004 0.000 0.967 29 D HN 0.350 nan 8.370 nan 0.000 0.496 30 L N 0.459 121.668 121.223 -0.023 0.000 2.017 30 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 30 L C 2.462 179.308 176.870 -0.039 0.000 1.073 30 L CA 0.830 55.652 54.840 -0.030 0.000 0.745 30 L CB -0.286 41.745 42.059 -0.047 0.000 0.894 30 L HN 0.003 nan 8.230 nan 0.000 0.432 31 I N -0.308 120.238 120.570 -0.040 0.000 2.163 31 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 31 I C 2.623 178.715 176.117 -0.042 0.000 1.085 31 I CA 1.309 62.584 61.300 -0.042 0.000 1.347 31 I CB -0.268 37.712 38.000 -0.032 0.000 1.044 31 I HN 0.283 nan 8.210 nan 0.000 0.408 32 E N 1.373 121.555 120.200 -0.030 0.000 2.085 32 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 32 E C 2.025 178.598 176.600 -0.044 0.000 0.994 32 E CA 1.391 57.775 56.400 -0.027 0.000 0.801 32 E CB -0.370 29.325 29.700 -0.009 0.000 0.743 32 E HN 0.297 nan 8.360 nan 0.000 0.453 33 L N 0.235 121.434 121.223 -0.040 0.000 2.042 33 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 33 L C 2.230 179.041 176.870 -0.099 0.000 1.076 33 L CA 2.211 57.020 54.840 -0.051 0.000 0.749 33 L CB -0.834 41.211 42.059 -0.024 0.000 0.893 33 L HN 0.094 nan 8.230 nan 0.000 0.432 34 S N -0.621 115.021 115.700 -0.096 0.000 2.356 34 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 34 S C 1.833 176.325 174.600 -0.180 0.000 1.032 34 S CA 1.261 59.383 58.200 -0.131 0.000 1.005 34 S CB -0.452 62.687 63.200 -0.102 0.000 0.867 34 S HN 0.274 nan 8.310 nan 0.000 0.449 35 L N 1.993 123.133 121.223 -0.138 0.000 1.989 35 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 35 L C 2.544 179.271 176.870 -0.238 0.000 1.071 35 L CA 1.709 56.463 54.840 -0.144 0.000 0.749 35 L CB -1.513 40.507 42.059 -0.065 0.000 0.890 35 L HN 0.379 nan 8.230 nan 0.000 0.431 36 Q N -1.147 118.516 119.800 -0.229 0.000 2.170 36 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 36 Q C 2.112 177.764 176.000 -0.580 0.000 0.976 36 Q CA 1.259 56.828 55.803 -0.390 0.000 0.858 36 Q CB -0.378 28.224 28.738 -0.226 0.000 0.907 36 Q HN 0.636 nan 8.270 nan 0.000 0.433 37 G N 0.957 109.517 108.800 -0.401 0.000 2.408 37 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 37 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 37 G C 1.501 176.105 174.900 -0.494 0.000 1.150 37 G CA 0.687 45.554 45.100 -0.387 0.000 0.776 37 G HN 0.111 nan 8.290 nan 0.000 0.542 38 K N -0.030 119.999 120.400 -0.618 0.000 2.103 38 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 38 K C 2.499 178.325 176.600 -1.290 0.000 1.052 38 K CA 1.121 56.792 56.287 -1.026 0.000 0.945 38 K CB -0.243 31.599 32.500 -1.097 0.000 0.722 38 K HN 0.320 nan 8.250 nan 0.000 0.443 39 Q N 0.195 119.509 119.800 -0.810 0.000 2.030 39 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 39 Q C 1.815 177.654 176.000 -0.268 0.000 0.986 39 Q CA 2.379 57.960 55.803 -0.371 0.000 0.843 39 Q CB -0.568 27.966 28.738 -0.340 0.000 0.904 39 Q HN 0.275 nan 8.270 nan 0.000 0.420 40 A N -0.514 121.981 122.820 -0.542 0.000 1.877 40 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 40 A C 2.023 179.598 177.584 -0.015 0.000 1.186 40 A CA 1.894 53.798 52.037 -0.221 0.000 0.620 40 A CB -1.258 17.562 19.000 -0.301 0.000 0.822 40 A HN 0.746 nan 8.150 nan 0.000 0.443 41 H N -1.542 117.362 119.070 -0.277 0.000 2.357 41 H HA -0.227 4.329 4.556 -0.000 0.000 0.296 41 H C 1.765 177.185 175.328 0.153 0.000 1.108 41 H CA 2.632 58.552 56.048 -0.213 0.000 1.273 41 H CB -0.172 29.276 29.762 -0.523 0.000 1.367 41 H HN 0.662 nan 8.280 nan 0.000 0.498 42 W N 0.037 121.432 121.300 0.157 0.000 2.481 42 W HA 0.075 4.734 4.660 -0.000 0.000 0.293 42 W C 1.352 177.965 176.519 0.156 0.000 1.201 42 W CA 0.397 57.827 57.345 0.142 0.000 1.328 42 W CB -0.562 28.978 29.460 0.132 0.000 1.112 42 W HN 0.305 nan 8.180 nan 0.000 0.546 43 N N 0.086 119.022 118.700 0.393 0.000 2.280 43 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 43 N C 0.442 176.123 175.510 0.285 0.000 1.109 43 N CA 0.097 53.335 53.050 0.314 0.000 0.855 43 N CB 0.473 39.154 38.487 0.324 0.000 0.974 43 N HN -0.190 nan 8.380 nan 0.000 0.482 44 V N 1.234 121.339 119.914 0.317 0.000 2.673 44 V HA 0.148 4.268 4.120 -0.000 0.000 0.303 44 V C -0.110 176.196 176.094 0.352 0.000 1.046 44 V CA 0.183 62.672 62.300 0.314 0.000 1.126 44 V CB 0.938 32.932 31.823 0.285 0.000 0.934 44 V HN -0.129 nan 8.190 nan 0.000 0.487 45 V N 6.084 126.142 119.914 0.241 0.000 2.932 45 V HA 0.970 5.090 4.120 -0.000 0.000 0.307 45 V C 0.138 176.304 176.094 0.120 0.000 1.147 45 V CA 0.591 62.964 62.300 0.120 0.000 0.951 45 V CB 1.729 33.560 31.823 0.013 0.000 1.031 45 V HN 1.665 nan 8.190 nan 0.000 0.426 46 G N 3.103 111.958 108.800 0.090 0.000 2.331 46 G HA2 0.043 4.003 3.960 -0.000 0.000 0.479 46 G HA3 0.043 4.003 3.960 -0.000 0.000 0.479 46 G C -0.384 174.584 174.900 0.113 0.000 1.262 46 G CA -0.305 44.844 45.100 0.082 0.000 1.029 46 G HN 1.090 nan 8.290 nan 0.000 0.487 47 S N 0.648 116.394 115.700 0.077 0.000 2.626 47 S HA 0.281 4.751 4.470 -0.000 0.000 0.303 47 S C 1.085 175.736 174.600 0.085 0.000 1.256 47 S CA 1.366 59.607 58.200 0.069 0.000 1.069 47 S CB 0.281 63.507 63.200 0.044 0.000 0.807 47 S HN 1.939 nan 8.310 nan 0.000 0.500 48 N N 0.966 119.717 118.700 0.085 0.000 2.754 48 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 48 N C 0.146 175.705 175.510 0.082 0.000 1.093 48 N CA 0.789 53.878 53.050 0.065 0.000 0.699 48 N CB -1.699 36.804 38.487 0.025 0.000 1.016 48 N HN 0.589 nan 8.380 nan 0.000 0.552 49 F N 0.890 120.846 119.950 0.011 0.000 2.046 49 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 49 F C 2.390 178.211 175.800 0.036 0.000 1.123 49 F CA 2.457 60.467 58.000 0.017 0.000 1.199 49 F CB -0.521 38.474 39.000 -0.007 0.000 0.972 49 F HN 0.296 nan 8.300 nan 0.000 0.474 50 R N 0.476 120.774 120.500 -0.336 0.000 2.097 50 R HA -0.230 4.109 4.340 -0.000 0.000 0.236 50 R C 2.150 178.297 176.300 -0.255 0.000 1.135 50 R CA 2.328 58.194 56.100 -0.390 0.000 0.934 50 R CB -0.848 29.416 30.300 -0.059 0.000 0.846 50 R HN 0.327 nan 8.270 nan 0.000 0.431 51 D N 0.146 120.463 120.400 -0.138 0.000 2.133 51 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 51 D C 1.834 178.057 176.300 -0.128 0.000 0.997 51 D CA 0.949 54.885 54.000 -0.107 0.000 0.840 51 D CB -0.049 40.704 40.800 -0.078 0.000 0.947 51 D HN 0.193 nan 8.370 nan 0.000 0.452 52 L N 0.145 121.280 121.223 -0.147 0.000 2.044 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 52 L C 2.354 179.142 176.870 -0.137 0.000 1.075 52 L CA 1.430 56.200 54.840 -0.118 0.000 0.747 52 L CB -1.227 40.793 42.059 -0.065 0.000 0.903 52 L HN 0.180 nan 8.230 nan 0.000 0.435 53 H N 0.026 118.844 119.070 -0.419 0.000 2.289 53 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 53 H C 2.252 177.531 175.328 -0.081 0.000 1.091 53 H CA 2.160 57.957 56.048 -0.417 0.000 1.274 53 H CB -0.116 29.103 29.762 -0.906 0.000 1.364 53 H HN 0.203 nan 8.280 nan 0.000 0.490 54 L N -0.474 120.675 121.223 -0.122 0.000 2.005 54 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 54 L C 2.704 179.509 176.870 -0.109 0.000 1.072 54 L CA 1.618 56.402 54.840 -0.094 0.000 0.744 54 L CB -0.564 41.464 42.059 -0.051 0.000 0.895 54 L HN 0.328 nan 8.230 nan 0.000 0.433 55 Q N 0.512 120.247 119.800 -0.109 0.000 2.135 55 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 55 Q C 2.150 178.078 176.000 -0.121 0.000 0.981 55 Q CA 1.663 57.398 55.803 -0.114 0.000 0.856 55 Q CB -0.339 28.327 28.738 -0.119 0.000 0.902 55 Q HN 0.436 nan 8.270 nan 0.000 0.425 56 L N 0.046 121.200 121.223 -0.115 0.000 2.083 56 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 56 L C 1.934 178.664 176.870 -0.232 0.000 1.083 56 L CA 1.393 56.150 54.840 -0.139 0.000 0.752 56 L CB -0.431 41.570 42.059 -0.097 0.000 0.899 56 L HN 0.230 nan 8.230 nan 0.000 0.433 57 D N -0.243 119.972 120.400 -0.308 0.000 2.144 57 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 57 D C 2.085 178.248 176.300 -0.228 0.000 0.978 57 D CA 0.981 54.722 54.000 -0.431 0.000 0.833 57 D CB 0.128 40.643 40.800 -0.475 0.000 0.961 57 D HN 0.339 nan 8.370 nan 0.000 0.470 58 E N -0.110 119.998 120.200 -0.154 0.000 2.204 58 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 58 E C 2.126 178.694 176.600 -0.053 0.000 0.989 58 E CA 0.301 56.648 56.400 -0.088 0.000 0.824 58 E CB -0.025 29.626 29.700 -0.082 0.000 0.756 58 E HN 0.261 nan 8.360 nan 0.000 0.477 59 L N 0.298 121.472 121.223 -0.082 0.000 2.072 59 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 59 L C 2.237 179.098 176.870 -0.016 0.000 1.079 59 L CA 0.802 55.619 54.840 -0.039 0.000 0.752 59 L CB -0.132 41.882 42.059 -0.075 0.000 0.906 59 L HN 0.124 nan 8.230 nan 0.000 0.436 60 V N 0.369 120.218 119.914 -0.109 0.000 2.343 60 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 60 V C 2.216 178.263 176.094 -0.079 0.000 1.051 60 V CA 1.937 64.159 62.300 -0.130 0.000 1.036 60 V CB -0.611 31.068 31.823 -0.240 0.000 0.654 60 V HN 0.479 nan 8.190 nan 0.000 0.451 61 D N -0.480 119.883 120.400 -0.061 0.000 2.104 61 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 61 D C 1.934 178.240 176.300 0.011 0.000 0.994 61 D CA 1.499 55.481 54.000 -0.030 0.000 0.830 61 D CB -0.317 40.475 40.800 -0.012 0.000 0.959 61 D HN 0.464 nan 8.370 nan 0.000 0.452 62 F N 1.543 121.451 119.950 -0.071 0.000 2.102 62 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 62 F C 2.309 178.080 175.800 -0.049 0.000 1.105 62 F CA 1.657 59.627 58.000 -0.050 0.000 1.239 62 F CB -0.033 38.941 39.000 -0.042 0.000 0.991 62 F HN -0.071 nan 8.300 nan 0.000 0.474 63 A N 0.263 123.091 122.820 0.013 0.000 1.933 63 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 63 A C 2.260 179.764 177.584 -0.132 0.000 1.175 63 A CA 1.587 53.584 52.037 -0.066 0.000 0.628 63 A CB -0.645 18.345 19.000 -0.015 0.000 0.814 63 A HN 0.435 nan 8.150 nan 0.000 0.444 64 R N -0.407 120.024 120.500 -0.115 0.000 2.066 64 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 64 R C 2.120 178.339 176.300 -0.136 0.000 1.131 64 R CA 1.582 57.617 56.100 -0.108 0.000 0.955 64 R CB -0.293 29.956 30.300 -0.086 0.000 0.851 64 R HN 0.679 nan 8.270 nan 0.000 0.432 65 E N -0.510 119.584 120.200 -0.176 0.000 2.110 65 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 65 E C 2.021 178.469 176.600 -0.253 0.000 0.988 65 E CA 1.083 57.365 56.400 -0.197 0.000 0.804 65 E CB -0.144 29.425 29.700 -0.217 0.000 0.745 65 E HN 0.472 nan 8.360 nan 0.000 0.458 66 G N 1.343 109.925 108.800 -0.363 0.000 2.404 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.215 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.215 66 G C 1.766 176.557 174.900 -0.183 0.000 1.174 66 G CA 1.122 46.021 45.100 -0.335 0.000 0.780 66 G HN 0.391 nan 8.290 nan 0.000 0.537 67 S N 0.637 116.250 115.700 -0.145 0.000 2.382 67 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 67 S C 1.854 176.405 174.600 -0.081 0.000 1.027 67 S CA 1.849 59.992 58.200 -0.095 0.000 0.991 67 S CB -0.372 62.782 63.200 -0.077 0.000 0.823 67 S HN 0.392 nan 8.310 nan 0.000 0.469 68 D N 1.203 121.550 120.400 -0.087 0.000 2.144 68 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 68 D C 1.868 178.130 176.300 -0.063 0.000 0.978 68 D CA 1.670 55.630 54.000 -0.067 0.000 0.833 68 D CB -0.353 40.408 40.800 -0.065 0.000 0.961 68 D HN 0.440 nan 8.370 nan 0.000 0.470 69 T N 0.328 114.832 114.554 -0.083 0.000 2.777 69 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 69 T C 1.824 176.492 174.700 -0.052 0.000 1.040 69 T CA 0.564 62.622 62.100 -0.069 0.000 1.141 69 T CB -0.013 68.800 68.868 -0.092 0.000 0.868 69 T HN 0.147 nan 8.240 nan 0.000 0.444 70 I N 1.748 122.280 120.570 -0.063 0.000 2.202 70 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 70 I C 2.947 179.045 176.117 -0.032 0.000 1.091 70 I CA 1.078 62.348 61.300 -0.051 0.000 1.368 70 I CB -1.652 36.309 38.000 -0.066 0.000 1.058 70 I HN 0.176 nan 8.210 nan 0.000 0.410 71 A N 0.508 123.307 122.820 -0.035 0.000 1.908 71 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 71 A C 2.241 179.820 177.584 -0.008 0.000 1.181 71 A CA 1.692 53.716 52.037 -0.021 0.000 0.627 71 A CB -0.627 18.358 19.000 -0.025 0.000 0.818 71 A HN 0.498 nan 8.150 nan 0.000 0.445 72 E N -1.272 118.920 120.200 -0.013 0.000 2.158 72 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 72 E C 2.218 178.823 176.600 0.009 0.000 0.982 72 E CA 0.769 57.166 56.400 -0.005 0.000 0.823 72 E CB -0.057 29.635 29.700 -0.013 0.000 0.766 72 E HN 0.422 nan 8.360 nan 0.000 0.468 73 R N 0.999 121.507 120.500 0.013 0.000 2.115 73 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 73 R C 1.898 178.247 176.300 0.082 0.000 1.111 73 R CA 1.386 57.511 56.100 0.042 0.000 0.976 73 R CB -0.206 30.119 30.300 0.042 0.000 0.870 73 R HN 0.160 nan 8.270 nan 0.000 0.445 74 M N -0.237 119.403 119.600 0.067 0.000 2.099 74 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 74 M C 2.074 178.415 176.300 0.068 0.000 1.067 74 M CA 1.441 56.795 55.300 0.090 0.000 1.124 74 M CB -0.198 32.432 32.600 0.050 0.000 1.353 74 M HN -0.029 nan 8.290 nan 0.000 0.410 75 R N 0.552 121.074 120.500 0.037 0.000 2.083 75 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 75 R C 2.258 178.567 176.300 0.016 0.000 1.137 75 R CA 1.823 57.936 56.100 0.023 0.000 0.951 75 R CB -1.412 28.895 30.300 0.011 0.000 0.851 75 R HN 0.436 nan 8.270 nan 0.000 0.434 76 A N 1.019 123.849 122.820 0.017 0.000 1.978 76 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 76 A C 1.999 179.577 177.584 -0.010 0.000 1.170 76 A CA 1.102 53.141 52.037 0.003 0.000 0.636 76 A CB -0.392 18.614 19.000 0.010 0.000 0.810 76 A HN 0.227 nan 8.150 nan 0.000 0.448 77 L N -1.042 120.196 121.223 0.025 0.000 2.688 77 L HA 0.111 4.451 4.340 -0.000 0.000 0.234 77 L C 0.347 177.201 176.870 -0.027 0.000 1.192 77 L CA 0.307 55.153 54.840 0.010 0.000 0.984 77 L CB -0.293 41.836 42.059 0.116 0.000 1.232 77 L HN 0.370 nan 8.230 nan 0.000 0.465 78 D N 0.252 120.641 120.400 -0.018 0.000 3.068 78 D HA -0.157 4.483 4.640 -0.000 0.000 0.218 78 D C 0.234 176.571 176.300 0.061 0.000 1.145 78 D CA 0.939 54.957 54.000 0.029 0.000 0.896 78 D CB -0.368 40.493 40.800 0.102 0.000 1.105 78 D HN 0.440 nan 8.370 nan 0.000 0.423 79 A N -0.817 122.041 122.820 0.064 0.000 2.281 79 A HA 0.755 5.075 4.320 -0.000 0.000 0.329 79 A C -0.116 177.495 177.584 0.045 0.000 1.122 79 A CA -0.395 51.684 52.037 0.069 0.000 0.850 79 A CB 1.825 20.887 19.000 0.104 0.000 1.207 79 A HN 0.279 nan 8.150 nan 0.000 0.495 80 V N 3.479 123.414 119.914 0.035 0.000 2.350 80 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 80 V C -2.014 174.088 176.094 0.014 0.000 1.014 80 V CA -1.093 61.220 62.300 0.022 0.000 0.831 80 V CB 1.127 32.961 31.823 0.018 0.000 1.000 80 V HN 0.913 nan 8.190 nan 0.000 0.433 81 P HA 0.359 nan 4.420 nan 0.000 0.276 81 P C -1.228 176.071 177.300 -0.002 0.000 1.244 81 P CA -0.196 62.904 63.100 -0.000 0.000 0.801 81 P CB 1.447 33.144 31.700 -0.005 0.000 1.006 82 D N 0.183 120.579 120.400 -0.006 0.000 2.476 82 D HA 0.352 4.992 4.640 -0.000 0.000 0.251 82 D C 0.330 176.625 176.300 -0.008 0.000 1.291 82 D CA -0.502 53.495 54.000 -0.005 0.000 0.939 82 D CB 0.567 41.366 40.800 -0.003 0.000 1.221 82 D HN 0.475 nan 8.370 nan 0.000 0.567 83 G N 2.969 111.764 108.800 -0.009 0.000 3.690 83 G HA2 0.109 4.069 3.960 -0.000 0.000 0.283 83 G HA3 0.109 4.069 3.960 -0.000 0.000 0.283 83 G C 0.561 175.457 174.900 -0.007 0.000 1.057 83 G CA -0.405 44.688 45.100 -0.011 0.000 0.821 83 G HN 0.256 nan 8.290 nan 0.000 0.526 84 R N 0.695 121.193 120.500 -0.003 0.000 2.643 84 R HA 0.188 4.527 4.340 -0.000 0.000 0.270 84 R C 1.984 178.284 176.300 0.001 0.000 1.061 84 R CA 0.506 56.606 56.100 0.000 0.000 1.107 84 R CB 0.903 31.204 30.300 0.002 0.000 0.999 84 R HN 0.304 nan 8.270 nan 0.000 0.460 85 S N 1.332 117.035 115.700 0.005 0.000 2.374 85 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 85 S C 1.115 175.719 174.600 0.007 0.000 1.037 85 S CA 1.529 59.733 58.200 0.007 0.000 1.024 85 S CB -0.197 63.010 63.200 0.012 0.000 0.861 85 S HN 0.609 nan 8.310 nan 0.000 0.456 86 D N 1.313 121.717 120.400 0.007 0.000 2.097 86 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 86 D C 2.043 178.346 176.300 0.005 0.000 0.989 86 D CA 1.811 55.815 54.000 0.006 0.000 0.827 86 D CB -0.541 40.262 40.800 0.006 0.000 0.966 86 D HN 0.435 nan 8.370 nan 0.000 0.456 87 T N 1.173 115.728 114.554 0.003 0.000 2.652 87 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 87 T C 2.314 177.014 174.700 0.000 0.000 1.039 87 T CA 0.791 62.892 62.100 0.001 0.000 1.153 87 T CB -0.343 68.525 68.868 -0.001 0.000 0.863 87 T HN -0.057 nan 8.240 nan 0.000 0.428 88 V N 1.719 121.633 119.914 -0.001 0.000 2.282 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 88 V C 2.836 178.932 176.094 0.002 0.000 1.057 88 V CA 1.913 64.212 62.300 -0.002 0.000 1.032 88 V CB -1.197 30.624 31.823 -0.003 0.000 0.645 88 V HN 0.552 nan 8.190 nan 0.000 0.447 89 A N -0.315 122.508 122.820 0.006 0.000 1.930 89 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 89 A C 2.312 179.901 177.584 0.008 0.000 1.175 89 A CA 1.850 53.892 52.037 0.009 0.000 0.627 89 A CB -0.606 18.401 19.000 0.011 0.000 0.815 89 A HN 0.591 nan 8.150 nan 0.000 0.443 90 A N -0.890 121.933 122.820 0.006 0.000 2.119 90 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 90 A C 2.072 179.658 177.584 0.004 0.000 1.152 90 A CA 2.004 54.045 52.037 0.006 0.000 0.708 90 A CB -0.534 18.469 19.000 0.005 0.000 0.805 90 A HN 0.757 nan 8.150 nan 0.000 0.460 91 T N -5.164 109.392 114.554 0.003 0.000 2.975 91 T HA 0.165 4.515 4.350 -0.000 0.000 0.261 91 T C 0.800 175.500 174.700 0.001 0.000 0.984 91 T CA 0.661 62.761 62.100 0.001 0.000 0.911 91 T CB -0.497 68.370 68.868 -0.002 0.000 1.127 91 T HN 0.173 nan 8.240 nan 0.000 0.514 92 T N 2.816 117.371 114.554 0.002 0.000 2.940 92 T HA 0.244 4.594 4.350 -0.000 0.000 0.309 92 T C 1.510 176.214 174.700 0.007 0.000 1.056 92 T CA 0.841 62.943 62.100 0.003 0.000 1.137 92 T CB 0.927 69.798 68.868 0.005 0.000 0.976 92 T HN 0.510 nan 8.240 nan 0.000 0.547 93 T N 3.197 117.755 114.554 0.007 0.000 3.086 93 T HA 0.286 4.635 4.350 -0.000 0.000 0.250 93 T C 0.825 175.534 174.700 0.015 0.000 1.074 93 T CA -0.210 61.895 62.100 0.010 0.000 0.988 93 T CB -0.201 68.671 68.868 0.008 0.000 0.988 93 T HN 0.488 nan 8.240 nan 0.000 0.530 94 L N 3.215 124.449 121.223 0.018 0.000 2.416 94 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 94 L C -1.928 174.962 176.870 0.032 0.000 1.161 94 L CA -2.122 52.734 54.840 0.027 0.000 0.845 94 L CB 0.074 42.152 42.059 0.032 0.000 1.119 94 L HN 0.074 nan 8.230 nan 0.000 0.464 95 P HA 0.052 nan 4.420 nan 0.000 0.271 95 P C -0.681 176.650 177.300 0.051 0.000 1.216 95 P CA -0.440 62.679 63.100 0.032 0.000 0.771 95 P CB 0.580 32.294 31.700 0.024 0.000 0.864 96 E N 2.953 123.180 120.200 0.045 0.000 2.415 96 E HA 0.061 4.411 4.350 -0.000 0.000 0.262 96 E C -0.946 175.712 176.600 0.097 0.000 1.038 96 E CA -0.544 55.900 56.400 0.073 0.000 0.921 96 E CB 0.272 30.001 29.700 0.049 0.000 0.950 96 E HN 0.238 nan 8.360 nan 0.000 0.438 97 F N 3.527 123.468 119.950 -0.015 0.000 2.429 97 F HA 0.237 4.764 4.527 -0.000 0.000 0.348 97 F C -1.732 174.054 175.800 -0.023 0.000 1.109 97 F CA -2.092 55.900 58.000 -0.014 0.000 1.232 97 F CB 0.480 39.471 39.000 -0.016 0.000 1.157 97 F HN 0.462 nan 8.300 nan 0.000 0.564 98 P HA 0.071 nan 4.420 nan 0.000 0.271 98 P C -0.422 176.795 177.300 -0.139 0.000 1.233 98 P CA 0.031 62.964 63.100 -0.278 0.000 0.789 98 P CB 0.680 32.176 31.700 -0.340 0.000 0.951 99 A N 0.632 123.319 122.820 -0.223 0.000 1.929 99 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 99 A C 0.881 178.082 177.584 -0.638 0.000 1.176 99 A CA 1.180 52.912 52.037 -0.508 0.000 0.628 99 A CB -0.727 17.720 19.000 -0.921 0.000 0.816 99 A HN 0.496 nan 8.150 nan 0.000 0.444 100 F N -1.423 118.580 119.950 0.088 0.000 2.977 100 F HA 0.424 4.951 4.527 -0.000 0.000 0.317 100 F C 0.633 176.508 175.800 0.125 0.000 1.425 100 F CA -1.102 56.959 58.000 0.101 0.000 1.038 100 F CB -0.263 38.773 39.000 0.059 0.000 1.797 100 F HN -0.097 nan 8.300 nan 0.000 0.442 101 E N 0.703 121.116 120.200 0.354 0.000 2.413 101 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 101 E C -0.858 175.853 176.600 0.184 0.000 1.015 101 E CA 0.211 56.747 56.400 0.227 0.000 0.916 101 E CB 0.597 30.387 29.700 0.150 0.000 0.947 101 E HN 0.168 nan 8.360 nan 0.000 0.440 102 R N 0.841 121.445 120.500 0.173 0.000 2.673 102 R HA 0.208 4.548 4.340 -0.000 0.000 0.281 102 R C -0.887 175.487 176.300 0.124 0.000 0.991 102 R CA -0.547 55.627 56.100 0.124 0.000 0.896 102 R CB 1.777 32.146 30.300 0.116 0.000 1.201 102 R HN 0.604 nan 8.270 nan 0.000 0.457 103 S N 0.122 115.874 115.700 0.086 0.000 2.584 103 S HA 0.051 4.521 4.470 -0.000 0.000 0.270 103 S C 0.760 175.420 174.600 0.100 0.000 1.346 103 S CA -0.004 58.246 58.200 0.084 0.000 1.018 103 S CB 0.905 64.138 63.200 0.055 0.000 0.899 103 S HN 0.596 nan 8.310 nan 0.000 0.542 104 T N 2.114 116.731 114.554 0.105 0.000 2.684 104 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 104 T C 2.199 176.941 174.700 0.071 0.000 1.036 104 T CA 1.642 63.802 62.100 0.101 0.000 1.148 104 T CB -1.112 67.812 68.868 0.094 0.000 0.863 104 T HN 0.871 nan 8.240 nan 0.000 0.436 105 A N 2.217 125.069 122.820 0.054 0.000 1.908 105 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 105 A C 2.167 179.774 177.584 0.038 0.000 1.181 105 A CA 1.914 53.974 52.037 0.039 0.000 0.627 105 A CB -0.734 18.284 19.000 0.030 0.000 0.818 105 A HN 0.388 nan 8.150 nan 0.000 0.445 106 D N -0.529 119.894 120.400 0.039 0.000 2.183 106 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 106 D C 2.068 178.393 176.300 0.042 0.000 0.969 106 D CA 1.198 55.212 54.000 0.023 0.000 0.842 106 D CB -0.240 40.562 40.800 0.003 0.000 0.957 106 D HN 0.239 nan 8.370 nan 0.000 0.484 107 V N 0.708 120.676 119.914 0.090 0.000 2.358 107 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 107 V C 2.680 178.850 176.094 0.125 0.000 1.047 107 V CA 0.898 63.297 62.300 0.165 0.000 1.035 107 V CB -0.391 31.549 31.823 0.194 0.000 0.658 107 V HN 0.040 nan 8.190 nan 0.000 0.452 108 V N 0.310 120.270 119.914 0.076 0.000 2.255 108 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 108 V C 2.331 178.455 176.094 0.050 0.000 1.051 108 V CA 2.397 64.726 62.300 0.048 0.000 1.018 108 V CB -0.713 31.126 31.823 0.027 0.000 0.641 108 V HN 0.551 nan 8.190 nan 0.000 0.445 109 D N -0.076 120.350 120.400 0.043 0.000 2.084 109 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 109 D C 2.169 178.496 176.300 0.045 0.000 0.990 109 D CA 1.306 55.327 54.000 0.035 0.000 0.826 109 D CB -0.400 40.412 40.800 0.020 0.000 0.971 109 D HN 0.318 nan 8.370 nan 0.000 0.453 110 L N 0.555 121.809 121.223 0.052 0.000 1.971 110 L HA -0.195 4.144 4.340 -0.000 0.000 0.215 110 L C 2.498 179.456 176.870 0.146 0.000 1.072 110 L CA 0.830 55.713 54.840 0.071 0.000 0.758 110 L CB -0.401 41.672 42.059 0.022 0.000 0.889 110 L HN 0.079 nan 8.230 nan 0.000 0.433 111 I N -0.477 120.206 120.570 0.189 0.000 2.286 111 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 111 I C 2.581 178.742 176.117 0.074 0.000 1.115 111 I CA 1.619 63.001 61.300 0.137 0.000 1.392 111 I CB -1.451 36.602 38.000 0.090 0.000 1.065 111 I HN 0.323 nan 8.210 nan 0.000 0.418 112 T N 0.563 115.153 114.554 0.061 0.000 2.684 112 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 112 T C 1.942 176.669 174.700 0.045 0.000 1.036 112 T CA 2.430 64.557 62.100 0.045 0.000 1.148 112 T CB -0.457 68.436 68.868 0.040 0.000 0.863 112 T HN 0.554 nan 8.240 nan 0.000 0.436 113 T N 0.419 115.001 114.554 0.048 0.000 2.995 113 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 113 T C 1.972 176.699 174.700 0.045 0.000 1.091 113 T CA 0.751 62.876 62.100 0.041 0.000 1.128 113 T CB -0.165 68.723 68.868 0.033 0.000 0.891 113 T HN 0.268 nan 8.240 nan 0.000 0.492 114 R N -0.064 120.472 120.500 0.059 0.000 2.153 114 R HA 0.357 4.697 4.340 -0.000 0.000 0.218 114 R C 2.361 178.686 176.300 0.042 0.000 1.072 114 R CA 0.900 57.034 56.100 0.058 0.000 0.990 114 R CB -0.266 30.085 30.300 0.086 0.000 0.889 114 R HN 0.448 nan 8.270 nan 0.000 0.452 115 I N 0.854 121.448 120.570 0.039 0.000 2.233 115 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 115 I C 1.427 177.565 176.117 0.036 0.000 1.093 115 I CA 0.940 62.261 61.300 0.035 0.000 1.380 115 I CB -0.281 37.738 38.000 0.032 0.000 1.067 115 I HN 0.161 nan 8.210 nan 0.000 0.413 116 N N 1.489 120.209 118.700 0.035 0.000 2.104 116 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 116 N C 1.879 177.406 175.510 0.028 0.000 1.024 116 N CA 1.717 54.785 53.050 0.031 0.000 0.853 116 N CB -0.485 38.019 38.487 0.029 0.000 1.008 116 N HN 0.367 nan 8.380 nan 0.000 0.424 117 A N 0.468 123.305 122.820 0.029 0.000 1.902 117 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 117 A C 2.409 180.007 177.584 0.024 0.000 1.181 117 A CA 2.026 54.078 52.037 0.025 0.000 0.623 117 A CB -1.063 17.953 19.000 0.027 0.000 0.818 117 A HN 0.318 nan 8.150 nan 0.000 0.443 118 T N -0.636 113.934 114.554 0.027 0.000 2.674 118 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 118 T C 1.949 176.667 174.700 0.030 0.000 1.039 118 T CA 1.741 63.857 62.100 0.026 0.000 1.150 118 T CB -0.678 68.207 68.868 0.030 0.000 0.864 118 T HN 0.444 nan 8.240 nan 0.000 0.427 119 V N 1.722 121.659 119.914 0.038 0.000 2.515 119 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 119 V C 2.094 178.207 176.094 0.032 0.000 1.058 119 V CA 2.506 64.831 62.300 0.041 0.000 1.064 119 V CB -0.646 31.204 31.823 0.045 0.000 0.675 119 V HN 0.407 nan 8.190 nan 0.000 0.461 120 D N 0.095 120.510 120.400 0.025 0.000 2.123 120 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 120 D C 2.098 178.411 176.300 0.021 0.000 0.992 120 D CA 2.134 56.147 54.000 0.021 0.000 0.833 120 D CB -0.323 40.488 40.800 0.018 0.000 0.954 120 D HN 0.517 nan 8.370 nan 0.000 0.455 121 T N -0.042 114.523 114.554 0.019 0.000 2.684 121 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 121 T C 2.064 176.773 174.700 0.015 0.000 1.036 121 T CA 1.339 63.447 62.100 0.012 0.000 1.148 121 T CB -0.320 68.551 68.868 0.005 0.000 0.863 121 T HN 0.216 nan 8.240 nan 0.000 0.436 122 I N 0.517 121.101 120.570 0.022 0.000 2.286 122 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 122 I C 2.736 178.893 176.117 0.067 0.000 1.115 122 I CA 1.346 62.666 61.300 0.033 0.000 1.392 122 I CB -0.341 37.685 38.000 0.043 0.000 1.065 122 I HN 0.120 nan 8.210 nan 0.000 0.418 123 R N 0.447 120.982 120.500 0.058 0.000 2.115 123 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 123 R C 2.411 178.760 176.300 0.082 0.000 1.100 123 R CA 0.926 57.065 56.100 0.065 0.000 0.980 123 R CB -0.184 30.129 30.300 0.021 0.000 0.875 123 R HN 0.347 nan 8.270 nan 0.000 0.445 124 R N -0.161 120.370 120.500 0.052 0.000 2.148 124 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 124 R C 1.843 178.170 176.300 0.045 0.000 1.103 124 R CA 0.956 57.081 56.100 0.043 0.000 0.983 124 R CB 0.003 30.317 30.300 0.024 0.000 0.874 124 R HN 0.070 nan 8.270 nan 0.000 0.451 125 V N -0.166 119.770 119.914 0.037 0.000 3.506 125 V HA -0.088 4.032 4.120 -0.000 0.000 0.263 125 V C 1.796 177.896 176.094 0.010 0.000 1.203 125 V CA 0.802 63.102 62.300 0.001 0.000 1.133 125 V CB -0.231 31.562 31.823 -0.049 0.000 0.802 125 V HN 0.331 nan 8.190 nan 0.000 0.459 126 H N 1.605 120.667 119.070 -0.012 0.000 2.252 126 H HA -0.248 4.308 4.556 -0.000 0.000 0.292 126 H C 1.998 177.342 175.328 0.026 0.000 1.082 126 H CA 2.731 58.782 56.048 0.005 0.000 1.229 126 H CB -0.042 29.743 29.762 0.039 0.000 1.353 126 H HN 0.382 nan 8.280 nan 0.000 0.488 127 D N -0.052 120.374 120.400 0.044 0.000 2.123 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 127 D C 2.289 178.574 176.300 -0.026 0.000 0.992 127 D CA 1.531 55.539 54.000 0.014 0.000 0.833 127 D CB -0.785 40.085 40.800 0.117 0.000 0.954 127 D HN 0.587 nan 8.370 nan 0.000 0.455 128 A N 0.339 123.160 122.820 0.002 0.000 1.902 128 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 128 A C 2.487 180.111 177.584 0.066 0.000 1.181 128 A CA 1.292 53.348 52.037 0.032 0.000 0.623 128 A CB -0.757 18.261 19.000 0.030 0.000 0.818 128 A HN 0.152 nan 8.150 nan 0.000 0.443 129 V N 0.433 120.350 119.914 0.005 0.000 2.270 129 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 129 V C 2.417 178.583 176.094 0.120 0.000 1.043 129 V CA 2.401 64.762 62.300 0.102 0.000 1.014 129 V CB -0.806 30.941 31.823 -0.128 0.000 0.645 129 V HN 0.653 nan 8.190 nan 0.000 0.447 130 D N 0.365 120.699 120.400 -0.110 0.000 2.116 130 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 130 D C 2.127 178.415 176.300 -0.020 0.000 0.998 130 D CA 1.881 55.805 54.000 -0.127 0.000 0.836 130 D CB -0.215 40.420 40.800 -0.276 0.000 0.951 130 D HN 0.376 nan 8.370 nan 0.000 0.449 131 A N 0.214 123.038 122.820 0.006 0.000 1.908 131 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 131 A C 2.208 179.819 177.584 0.045 0.000 1.181 131 A CA 2.063 54.118 52.037 0.030 0.000 0.627 131 A CB -0.711 18.313 19.000 0.041 0.000 0.818 131 A HN 0.465 nan 8.150 nan 0.000 0.445 132 E N -1.011 119.241 120.200 0.087 0.000 2.122 132 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 132 E C -0.503 176.092 176.600 -0.009 0.000 0.977 132 E CA 0.909 57.354 56.400 0.075 0.000 0.820 132 E CB 0.180 29.949 29.700 0.114 0.000 0.770 132 E HN 0.466 nan 8.360 nan 0.000 0.462 133 D N -0.747 119.639 120.400 -0.023 0.000 2.351 133 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 133 D C -2.091 174.171 176.300 -0.063 0.000 1.331 133 D CA -1.365 52.538 54.000 -0.161 0.000 0.959 133 D CB 1.559 42.160 40.800 -0.331 0.000 1.432 133 D HN -0.132 nan 8.370 nan 0.000 0.544 134 P HA -0.141 nan 4.420 nan 0.000 0.219 134 P C 1.158 178.424 177.300 -0.057 0.000 1.146 134 P CA 0.696 63.765 63.100 -0.052 0.000 0.808 134 P CB 0.411 32.093 31.700 -0.031 0.000 0.779 135 S N -0.565 115.083 115.700 -0.087 0.000 2.399 135 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 135 S C 1.900 176.470 174.600 -0.049 0.000 1.022 135 S CA 1.687 59.843 58.200 -0.072 0.000 0.983 135 S CB -1.010 62.124 63.200 -0.110 0.000 0.803 135 S HN 0.311 nan 8.310 nan 0.000 0.480 136 T N 1.864 116.409 114.554 -0.015 0.000 2.985 136 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 136 T C 2.078 176.739 174.700 -0.065 0.000 1.076 136 T CA 0.890 63.014 62.100 0.039 0.000 1.135 136 T CB -0.258 68.779 68.868 0.282 0.000 0.890 136 T HN 0.430 nan 8.240 nan 0.000 0.480 137 A N 1.874 124.613 122.820 -0.134 0.000 1.930 137 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 137 A C 2.033 179.230 177.584 -0.645 0.000 1.175 137 A CA 1.491 53.321 52.037 -0.345 0.000 0.627 137 A CB -0.547 18.259 19.000 -0.323 0.000 0.815 137 A HN 0.293 nan 8.150 nan 0.000 0.443 138 D N 0.119 120.323 120.400 -0.326 0.000 2.149 138 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 138 D C 1.857 178.109 176.300 -0.081 0.000 0.990 138 D CA 0.923 54.850 54.000 -0.122 0.000 0.839 138 D CB -0.261 40.571 40.800 0.054 0.000 0.948 138 D HN 0.468 nan 8.370 nan 0.000 0.460 139 L N -0.002 121.169 121.223 -0.086 0.000 2.093 139 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 139 L C 2.434 179.282 176.870 -0.036 0.000 1.085 139 L CA 0.587 55.404 54.840 -0.038 0.000 0.755 139 L CB -0.350 41.685 42.059 -0.041 0.000 0.904 139 L HN 0.092 nan 8.230 nan 0.000 0.435 140 L N -1.063 120.098 121.223 -0.104 0.000 2.046 140 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 140 L C 2.841 179.749 176.870 0.064 0.000 1.077 140 L CA 1.062 55.879 54.840 -0.040 0.000 0.747 140 L CB -1.041 40.988 42.059 -0.049 0.000 0.896 140 L HN 0.372 nan 8.230 nan 0.000 0.432 141 H N -0.039 119.096 119.070 0.108 0.000 2.352 141 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 141 H C 2.291 177.671 175.328 0.085 0.000 1.097 141 H CA 1.418 57.517 56.048 0.085 0.000 1.311 141 H CB -0.858 28.950 29.762 0.076 0.000 1.377 141 H HN 0.340 nan 8.280 nan 0.000 0.504 142 G N 0.928 109.855 108.800 0.211 0.000 2.421 142 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 142 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 142 G C 1.952 177.024 174.900 0.286 0.000 1.171 142 G CA 0.804 46.026 45.100 0.203 0.000 0.775 142 G HN 0.302 nan 8.290 nan 0.000 0.543 143 L N 0.193 121.549 121.223 0.222 0.000 2.046 143 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 143 L C 2.890 179.923 176.870 0.272 0.000 1.077 143 L CA 0.585 55.596 54.840 0.285 0.000 0.747 143 L CB -0.473 41.652 42.059 0.109 0.000 0.896 143 L HN 0.188 nan 8.230 nan 0.000 0.432 144 I N 1.128 121.802 120.570 0.173 0.000 2.076 144 I HA -0.319 3.851 4.170 -0.000 0.000 0.237 144 I C 2.166 178.333 176.117 0.083 0.000 1.059 144 I CA 2.246 63.617 61.300 0.118 0.000 1.317 144 I CB -0.642 37.421 38.000 0.105 0.000 1.037 144 I HN 0.464 nan 8.210 nan 0.000 0.398 145 D N 0.348 120.794 120.400 0.076 0.000 2.363 145 D HA -0.063 4.577 4.640 -0.000 0.000 0.220 145 D C 1.871 178.150 176.300 -0.035 0.000 0.994 145 D CA 0.911 54.923 54.000 0.019 0.000 0.890 145 D CB -0.327 40.480 40.800 0.011 0.000 0.906 145 D HN 0.304 nan 8.370 nan 0.000 0.530 146 G N 0.278 109.055 108.800 -0.037 0.000 2.426 146 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 146 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 146 G C 1.584 176.153 174.900 -0.551 0.000 1.156 146 G CA 0.099 44.930 45.100 -0.448 0.000 0.802 146 G HN 0.301 nan 8.290 nan 0.000 0.534 147 L N 0.119 121.263 121.223 -0.132 0.000 2.179 147 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 147 L C 2.752 179.605 176.870 -0.028 0.000 1.096 147 L CA 0.755 55.576 54.840 -0.032 0.000 0.779 147 L CB -0.201 41.930 42.059 0.120 0.000 0.922 147 L HN 0.259 nan 8.230 nan 0.000 0.443 148 E N 0.064 120.259 120.200 -0.008 0.000 2.208 148 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 148 E C 1.985 178.619 176.600 0.057 0.000 0.988 148 E CA 0.662 57.075 56.400 0.021 0.000 0.828 148 E CB 0.076 29.783 29.700 0.012 0.000 0.763 148 E HN 0.330 nan 8.360 nan 0.000 0.478 149 K N 0.877 121.290 120.400 0.021 0.000 2.057 149 K HA -0.171 4.148 4.320 -0.000 0.000 0.206 149 K C 2.174 178.839 176.600 0.109 0.000 1.050 149 K CA 1.006 57.370 56.287 0.128 0.000 0.935 149 K CB 0.213 32.732 32.500 0.032 0.000 0.715 149 K HN -0.025 nan 8.250 nan 0.000 0.439 150 Q N 0.187 119.961 119.800 -0.043 0.000 2.050 150 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 150 Q C 2.174 178.160 176.000 -0.023 0.000 0.980 150 Q CA 1.570 57.328 55.803 -0.075 0.000 0.840 150 Q CB -0.372 28.299 28.738 -0.111 0.000 0.898 150 Q HN 0.431 nan 8.270 nan 0.000 0.424 151 A N 0.283 123.118 122.820 0.025 0.000 1.940 151 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 151 A C 1.835 179.479 177.584 0.100 0.000 1.176 151 A CA 1.569 53.637 52.037 0.051 0.000 0.631 151 A CB -1.003 18.034 19.000 0.062 0.000 0.814 151 A HN 0.584 nan 8.150 nan 0.000 0.446 152 W N 0.694 121.967 121.300 -0.045 0.000 2.379 152 W HA -0.076 4.584 4.660 -0.000 0.000 0.307 152 W C 1.651 178.148 176.519 -0.037 0.000 1.200 152 W CA 1.594 58.916 57.345 -0.038 0.000 1.297 152 W CB -0.641 28.793 29.460 -0.043 0.000 1.140 152 W HN 0.221 nan 8.180 nan 0.000 0.507 153 L N 0.292 121.272 121.223 -0.406 0.000 2.131 153 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 153 L C 2.349 179.006 176.870 -0.354 0.000 1.092 153 L CA 1.423 55.889 54.840 -0.622 0.000 0.759 153 L CB -0.734 41.065 42.059 -0.433 0.000 0.903 153 L HN 0.029 nan 8.230 nan 0.000 0.435 154 I N -0.545 119.911 120.570 -0.191 0.000 2.429 154 I HA -0.168 4.002 4.170 -0.000 0.000 0.247 154 I C 2.792 178.864 176.117 -0.075 0.000 1.099 154 I CA 0.693 61.924 61.300 -0.114 0.000 1.422 154 I CB -0.310 37.652 38.000 -0.063 0.000 1.112 154 I HN 0.191 nan 8.210 nan 0.000 0.430 155 R N 0.779 121.259 120.500 -0.035 0.000 2.127 155 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 155 R C 1.911 178.213 176.300 0.003 0.000 1.134 155 R CA 1.837 57.942 56.100 0.007 0.000 0.975 155 R CB -0.931 29.401 30.300 0.052 0.000 0.865 155 R HN 0.151 nan 8.270 nan 0.000 0.447 156 S N 1.143 116.824 115.700 -0.032 0.000 2.465 156 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 156 S C 1.513 176.095 174.600 -0.029 0.000 1.000 156 S CA 1.539 59.729 58.200 -0.017 0.000 0.964 156 S CB -0.179 62.962 63.200 -0.098 0.000 0.763 156 S HN 0.500 nan 8.310 nan 0.000 0.512 157 E N 2.373 122.544 120.200 -0.048 0.000 2.153 157 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 157 E C 1.266 177.862 176.600 -0.006 0.000 0.988 157 E CA 1.291 57.672 56.400 -0.033 0.000 0.811 157 E CB -0.175 29.503 29.700 -0.036 0.000 0.746 157 E HN 0.323 nan 8.360 nan 0.000 0.466 158 N N -0.064 118.638 118.700 0.004 0.000 2.299 158 N HA 0.046 4.786 4.740 -0.000 0.000 0.187 158 N C -0.337 175.184 175.510 0.020 0.000 1.099 158 N CA 0.043 53.101 53.050 0.014 0.000 0.867 158 N CB 0.283 38.780 38.487 0.017 0.000 0.974 158 N HN -0.045 nan 8.380 nan 0.000 0.477 159 R N 1.508 122.023 120.500 0.025 0.000 2.537 159 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 159 R C 0.140 176.456 176.300 0.027 0.000 1.058 159 R CA 0.201 56.320 56.100 0.033 0.000 1.057 159 R CB 0.409 30.740 30.300 0.051 0.000 0.973 159 R HN -0.084 nan 8.270 nan 0.000 0.438 160 K N 2.726 123.141 120.400 0.024 0.000 2.274 160 K HA 0.262 4.582 4.320 -0.000 0.000 0.262 160 K C 0.159 176.772 176.600 0.020 0.000 0.961 160 K CA -0.620 55.679 56.287 0.020 0.000 0.833 160 K CB 1.396 33.906 32.500 0.016 0.000 1.102 160 K HN 0.586 nan 8.250 nan 0.000 0.436 161 V N 0.000 119.926 119.914 0.020 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.311 62.300 0.018 0.000 1.235 161 V CB 0.000 31.831 31.823 0.014 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556