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 1ypy_1_B DATA FIRST_RESID 5 DATA SEQUENCE ASIQTTVNTL SERISSKLEQ EANASAQTKc DIEIGNFYIR QNHGcNLTVK DATA SEQUENCE NMcSADADAQ LDAVLSAATE TYSGLTPEQK AYVPAMFTAA LNIQTSVNTV DATA SEQUENCE VRDFENYVKQ TcNSSAVVDN KLKIQNVIID EcYGAPGSPT NLEFINTGSS DATA SEQUENCE KGNcAIKALM QLTTKATT 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.561 177.584 -0.038 0.000 1.274 5 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 5 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 6 S N -0.064 115.599 115.700 -0.061 0.000 2.469 6 S HA -0.134 4.370 4.470 0.056 0.000 0.238 6 S C 1.716 176.284 174.600 -0.054 0.000 0.998 6 S CA 1.298 59.459 58.200 -0.064 0.000 0.957 6 S CB -0.613 62.529 63.200 -0.096 0.000 0.764 6 S HN 0.953 nan 8.310 nan 0.000 0.514 7 I N 1.055 121.596 120.570 -0.049 0.000 2.142 7 I HA -0.255 3.949 4.170 0.056 0.000 0.240 7 I C 2.733 178.843 176.117 -0.012 0.000 1.078 7 I CA 2.038 63.321 61.300 -0.029 0.000 1.343 7 I CB -0.305 37.688 38.000 -0.012 0.000 1.046 7 I HN 0.326 nan 8.210 nan 0.000 0.405 8 Q N 0.426 120.221 119.800 -0.009 0.000 2.096 8 Q HA -0.205 4.168 4.340 0.056 0.000 0.204 8 Q C 2.014 178.012 176.000 -0.004 0.000 0.982 8 Q CA 2.797 58.599 55.803 -0.003 0.000 0.850 8 Q CB -0.541 28.194 28.738 -0.005 0.000 0.901 8 Q HN 0.499 nan 8.270 nan 0.000 0.422 9 T N -0.494 114.053 114.554 -0.011 0.000 2.746 9 T HA -0.112 4.271 4.350 0.056 0.000 0.267 9 T C 1.672 176.367 174.700 -0.008 0.000 1.039 9 T CA 1.729 63.823 62.100 -0.010 0.000 1.142 9 T CB -0.492 68.367 68.868 -0.015 0.000 0.866 9 T HN 0.395 nan 8.240 nan 0.000 0.444 10 T N 1.716 116.264 114.554 -0.010 0.000 2.821 10 T HA -0.029 4.354 4.350 0.056 0.000 0.267 10 T C 2.171 176.871 174.700 0.000 0.000 1.046 10 T CA 0.718 62.814 62.100 -0.006 0.000 1.139 10 T CB -0.391 68.473 68.868 -0.006 0.000 0.871 10 T HN 0.155 nan 8.240 nan 0.000 0.454 11 V N 2.512 122.428 119.914 0.003 0.000 2.515 11 V HA -0.132 4.022 4.120 0.056 0.000 0.250 11 V C 2.270 178.368 176.094 0.008 0.000 1.058 11 V CA 1.347 63.652 62.300 0.008 0.000 1.064 11 V CB -0.597 31.237 31.823 0.018 0.000 0.675 11 V HN 0.427 nan 8.190 nan 0.000 0.461 12 N N -0.074 118.630 118.700 0.006 0.000 2.216 12 N HA -0.100 4.674 4.740 0.056 0.000 0.183 12 N C 1.920 177.431 175.510 0.002 0.000 1.017 12 N CA 1.650 54.704 53.050 0.006 0.000 0.861 12 N CB -0.569 37.920 38.487 0.005 0.000 0.986 12 N HN 0.401 nan 8.380 nan 0.000 0.428 13 T N 1.500 116.054 114.554 0.000 0.000 2.777 13 T HA -0.059 4.324 4.350 0.056 0.000 0.266 13 T C 1.907 176.607 174.700 -0.000 0.000 1.040 13 T CA 0.530 62.629 62.100 -0.001 0.000 1.141 13 T CB -0.279 68.588 68.868 -0.002 0.000 0.868 13 T HN 0.077 nan 8.240 nan 0.000 0.444 14 L N 1.116 122.339 121.223 0.000 0.000 2.017 14 L HA 0.014 4.387 4.340 0.056 0.000 0.208 14 L C 2.592 179.457 176.870 -0.009 0.000 1.073 14 L CA 1.863 56.703 54.840 -0.001 0.000 0.745 14 L CB -1.135 40.923 42.059 -0.002 0.000 0.894 14 L HN 0.169 nan 8.230 nan 0.000 0.432 15 S N -0.867 114.827 115.700 -0.011 0.000 2.359 15 S HA -0.195 4.309 4.470 0.056 0.000 0.224 15 S C 1.898 176.487 174.600 -0.019 0.000 1.035 15 S CA 1.500 59.687 58.200 -0.021 0.000 1.018 15 S CB -0.341 62.853 63.200 -0.009 0.000 0.876 15 S HN 0.590 nan 8.310 nan 0.000 0.448 16 E N 0.592 120.786 120.200 -0.009 0.000 2.150 16 E HA -0.056 4.328 4.350 0.056 0.000 0.193 16 E C 2.248 178.843 176.600 -0.008 0.000 0.985 16 E CA 0.666 57.061 56.400 -0.007 0.000 0.814 16 E CB -0.343 29.355 29.700 -0.003 0.000 0.752 16 E HN 0.317 nan 8.360 nan 0.000 0.466 17 R N 0.990 121.487 120.500 -0.005 0.000 2.115 17 R HA 0.047 4.421 4.340 0.056 0.000 0.226 17 R C 2.204 178.501 176.300 -0.005 0.000 1.100 17 R CA 0.656 56.755 56.100 -0.001 0.000 0.980 17 R CB -0.458 29.845 30.300 0.005 0.000 0.875 17 R HN 0.155 nan 8.270 nan 0.000 0.445 18 I N -0.445 120.117 120.570 -0.014 0.000 2.202 18 I HA -0.231 3.973 4.170 0.056 0.000 0.242 18 I C 1.960 178.060 176.117 -0.029 0.000 1.091 18 I CA 1.321 62.607 61.300 -0.024 0.000 1.368 18 I CB -0.269 37.704 38.000 -0.046 0.000 1.058 18 I HN 0.095 nan 8.210 nan 0.000 0.410 19 S N 0.071 115.753 115.700 -0.030 0.000 2.356 19 S HA -0.217 4.286 4.470 0.056 0.000 0.223 19 S C 2.191 176.781 174.600 -0.016 0.000 1.032 19 S CA 1.867 60.051 58.200 -0.027 0.000 1.005 19 S CB -0.327 62.860 63.200 -0.022 0.000 0.867 19 S HN 0.437 nan 8.310 nan 0.000 0.449 20 S N 0.916 116.610 115.700 -0.011 0.000 2.368 20 S HA -0.098 4.406 4.470 0.056 0.000 0.225 20 S C 1.926 176.523 174.600 -0.005 0.000 1.030 20 S CA 1.040 59.236 58.200 -0.006 0.000 0.999 20 S CB -0.195 63.004 63.200 -0.003 0.000 0.844 20 S HN 0.255 nan 8.310 nan 0.000 0.459 21 K N 1.009 121.407 120.400 -0.004 0.000 2.097 21 K HA 0.051 4.405 4.320 0.056 0.000 0.205 21 K C 2.108 178.705 176.600 -0.005 0.000 1.050 21 K CA 0.868 57.154 56.287 -0.002 0.000 0.938 21 K CB -0.759 31.742 32.500 0.002 0.000 0.718 21 K HN 0.426 nan 8.250 nan 0.000 0.442 22 L N 0.817 122.033 121.223 -0.011 0.000 2.046 22 L HA -0.177 4.197 4.340 0.056 0.000 0.208 22 L C 2.637 179.502 176.870 -0.009 0.000 1.077 22 L CA 1.306 56.138 54.840 -0.013 0.000 0.747 22 L CB -0.324 41.721 42.059 -0.023 0.000 0.896 22 L HN 0.301 nan 8.230 nan 0.000 0.432 23 E N -0.436 119.759 120.200 -0.008 0.000 2.047 23 E HA -0.218 4.165 4.350 0.056 0.000 0.191 23 E C 2.183 178.781 176.600 -0.003 0.000 0.987 23 E CA 0.952 57.349 56.400 -0.005 0.000 0.799 23 E CB 0.183 29.880 29.700 -0.004 0.000 0.752 23 E HN 0.419 nan 8.360 nan 0.000 0.449 24 Q N -0.188 119.610 119.800 -0.002 0.000 2.245 24 Q HA -0.074 4.300 4.340 0.056 0.000 0.201 24 Q C 1.511 177.511 176.000 -0.000 0.000 0.955 24 Q CA 0.920 56.722 55.803 -0.001 0.000 0.870 24 Q CB 0.314 29.053 28.738 0.000 0.000 0.945 24 Q HN 0.311 nan 8.270 nan 0.000 0.461 25 E N -1.023 119.177 120.200 -0.001 0.000 2.434 25 E HA 0.203 4.587 4.350 0.056 0.000 0.207 25 E C 0.688 177.287 176.600 -0.002 0.000 0.929 25 E CA 0.529 56.929 56.400 -0.000 0.000 1.001 25 E CB 0.784 30.485 29.700 0.002 0.000 1.016 25 E HN 0.167 nan 8.360 nan 0.000 0.502 26 A N 1.166 123.984 122.820 -0.003 0.000 2.508 26 A HA 0.157 4.511 4.320 0.056 0.000 0.257 26 A C 0.582 178.164 177.584 -0.004 0.000 1.226 26 A CA 0.104 52.138 52.037 -0.004 0.000 0.947 26 A CB -0.142 18.854 19.000 -0.007 0.000 1.079 26 A HN 0.111 nan 8.150 nan 0.000 0.531 27 N N -0.949 117.749 118.700 -0.003 0.000 2.740 27 N HA -0.179 4.595 4.740 0.056 0.000 0.248 27 N C -0.068 175.440 175.510 -0.003 0.000 1.062 27 N CA 0.853 53.902 53.050 -0.002 0.000 0.704 27 N CB -1.557 36.929 38.487 -0.002 0.000 0.968 27 N HN 0.856 nan 8.380 nan 0.000 0.547 28 A N -0.138 122.680 122.820 -0.004 0.000 2.279 28 A HA 0.796 5.149 4.320 0.056 0.000 0.303 28 A C 0.531 178.113 177.584 -0.003 0.000 1.108 28 A CA 0.428 52.463 52.037 -0.005 0.000 0.830 28 A CB 1.178 20.173 19.000 -0.009 0.000 1.106 28 A HN 1.233 nan 8.150 nan 0.000 0.493 29 S N -0.886 114.813 115.700 -0.002 0.000 2.567 29 S HA 0.568 5.072 4.470 0.056 0.000 0.270 29 S C 0.409 175.010 174.600 0.002 0.000 1.152 29 S CA 0.110 58.310 58.200 0.000 0.000 0.835 29 S CB 0.893 64.094 63.200 0.001 0.000 1.115 29 S HN 1.983 nan 8.310 nan 0.000 0.459 30 A N 0.755 123.577 122.820 0.004 0.000 2.019 30 A HA 0.008 4.361 4.320 0.056 0.000 0.219 30 A C 1.769 179.358 177.584 0.008 0.000 1.164 30 A CA 1.647 53.688 52.037 0.007 0.000 0.644 30 A CB -0.842 18.163 19.000 0.008 0.000 0.805 30 A HN 0.761 nan 8.150 nan 0.000 0.449 31 Q N -0.255 119.549 119.800 0.006 0.000 2.424 31 Q HA 0.091 4.465 4.340 0.056 0.000 0.204 31 Q C 0.243 176.247 176.000 0.006 0.000 0.933 31 Q CA 0.581 56.388 55.803 0.007 0.000 0.929 31 Q CB -0.186 28.555 28.738 0.005 0.000 1.037 31 Q HN 0.490 nan 8.270 nan 0.000 0.511 32 T N 1.455 116.012 114.554 0.006 0.000 2.870 32 T HA 0.134 4.518 4.350 0.056 0.000 0.300 32 T C 0.147 174.851 174.700 0.007 0.000 0.989 32 T CA -0.464 61.639 62.100 0.005 0.000 1.139 32 T CB 0.608 69.478 68.868 0.004 0.000 0.920 32 T HN -0.146 nan 8.240 nan 0.000 0.537 33 K N 2.600 123.003 120.400 0.007 0.000 2.339 33 K HA 0.218 4.572 4.320 0.056 0.000 0.286 33 K C -0.709 175.896 176.600 0.008 0.000 1.050 33 K CA -0.721 55.571 56.287 0.008 0.000 0.956 33 K CB -0.212 32.292 32.500 0.007 0.000 0.990 33 K HN 0.656 nan 8.250 nan 0.000 0.475 34 c N 4.343 122.949 118.600 0.011 0.000 2.452 34 c HA 0.135 4.739 4.570 0.056 0.000 0.379 34 c C 1.621 175.717 174.090 0.011 0.000 1.275 34 c CA -0.692 55.644 56.329 0.012 0.000 2.056 34 c CB 0.607 43.128 42.510 0.017 0.000 2.506 34 c HN 0.941 nan 8.230 nan 0.000 0.560 35 D N 1.209 121.615 120.400 0.009 0.000 2.137 35 D HA 0.043 4.717 4.640 0.056 0.000 0.202 35 D C 0.347 176.652 176.300 0.008 0.000 0.970 35 D CA 1.171 55.175 54.000 0.007 0.000 0.837 35 D CB 0.193 40.996 40.800 0.005 0.000 0.981 35 D HN 0.619 nan 8.370 nan 0.000 0.475 36 I N 0.915 121.492 120.570 0.012 0.000 2.441 36 I HA 0.316 4.520 4.170 0.056 0.000 0.295 36 I C -0.138 175.990 176.117 0.017 0.000 0.994 36 I CA -0.675 60.633 61.300 0.012 0.000 1.144 36 I CB 2.049 40.057 38.000 0.015 0.000 1.314 36 I HN -0.148 nan 8.210 nan 0.000 0.445 37 E N 5.420 125.627 120.200 0.012 0.000 2.299 37 E HA 0.516 4.899 4.350 0.056 0.000 0.265 37 E C -1.117 175.483 176.600 -0.001 0.000 0.911 37 E CA -0.984 55.425 56.400 0.014 0.000 0.789 37 E CB 2.674 32.383 29.700 0.015 0.000 1.246 37 E HN 0.303 nan 8.360 nan 0.000 0.427 38 I N 2.385 122.952 120.570 -0.005 0.000 2.312 38 I HA 0.119 4.323 4.170 0.056 0.000 0.291 38 I C 1.217 177.332 176.117 -0.005 0.000 1.031 38 I CA 0.405 61.679 61.300 -0.043 0.000 1.293 38 I CB 0.493 38.442 38.000 -0.084 0.000 1.403 38 I HN 0.818 nan 8.210 nan 0.000 0.484 39 G N 6.933 115.731 108.800 -0.004 0.000 2.411 39 G HA2 -0.008 3.985 3.960 0.056 0.000 0.213 39 G HA3 -0.008 3.985 3.960 0.056 0.000 0.213 39 G C 0.625 175.560 174.900 0.059 0.000 1.166 39 G CA 0.154 45.270 45.100 0.026 0.000 0.802 39 G HN 0.584 nan 8.290 nan 0.000 0.533 40 N N -1.114 117.629 118.700 0.072 0.000 2.264 40 N HA 0.410 5.183 4.740 0.056 0.000 0.288 40 N C -2.307 173.304 175.510 0.169 0.000 1.094 40 N CA -0.484 52.664 53.050 0.164 0.000 0.817 40 N CB 2.689 41.331 38.487 0.258 0.000 1.604 40 N HN 0.013 nan 8.380 nan 0.000 0.473 41 F N 3.704 123.671 119.950 0.029 0.000 2.745 41 F HA 0.451 5.010 4.527 0.054 0.000 0.343 41 F C -1.736 174.098 175.800 0.057 0.000 1.196 41 F CA -0.803 57.143 58.000 -0.089 0.000 1.021 41 F CB 0.251 39.195 39.000 -0.095 0.000 1.297 41 F HN 0.474 nan 8.300 nan 0.000 0.486 42 Y N 4.769 124.957 120.300 -0.186 0.000 2.670 42 Y HA 0.780 5.364 4.550 0.055 0.000 0.334 42 Y C -2.051 173.724 175.900 -0.209 0.000 1.185 42 Y CA -1.839 56.083 58.100 -0.297 0.000 1.053 42 Y CB 0.991 39.362 38.460 -0.148 0.000 1.298 42 Y HN 0.193 nan 8.280 nan 0.000 0.459 43 I N 2.867 123.450 120.570 0.022 0.000 2.404 43 I HA 0.441 4.645 4.170 0.056 0.000 0.293 43 I C 0.945 177.139 176.117 0.129 0.000 0.992 43 I CA -0.770 60.530 61.300 0.001 0.000 1.149 43 I CB 1.690 39.652 38.000 -0.063 0.000 1.315 43 I HN 0.866 nan 8.210 nan 0.000 0.446 44 R N 2.762 123.322 120.500 0.101 0.000 2.070 44 R HA -0.118 4.256 4.340 0.056 0.000 0.233 44 R C 0.663 176.959 176.300 -0.006 0.000 1.137 44 R CA 1.207 57.370 56.100 0.105 0.000 0.945 44 R CB 0.091 30.435 30.300 0.074 0.000 0.845 44 R HN 0.545 nan 8.270 nan 0.000 0.430 45 Q N 1.558 121.309 119.800 -0.082 0.000 2.560 45 Q HA 0.095 4.468 4.340 0.056 0.000 0.238 45 Q C -1.285 174.524 176.000 -0.318 0.000 1.079 45 Q CA -0.335 55.324 55.803 -0.240 0.000 0.866 45 Q CB 0.596 29.180 28.738 -0.258 0.000 1.153 45 Q HN -0.009 nan 8.270 nan 0.000 0.530 46 N N 2.360 120.932 118.700 -0.213 0.000 2.469 46 N HA 0.063 4.837 4.740 0.056 0.000 0.239 46 N C -1.330 174.171 175.510 -0.015 0.000 1.053 46 N CA -0.105 52.881 53.050 -0.107 0.000 0.937 46 N CB 0.486 38.947 38.487 -0.044 0.000 1.163 46 N HN 0.518 nan 8.380 nan 0.000 0.509 47 H N 2.369 121.463 119.070 0.041 0.000 2.369 47 H HA 0.348 4.935 4.556 0.051 0.000 0.228 47 H C 0.852 176.149 175.328 -0.053 0.000 1.548 47 H CA -0.250 55.827 56.048 0.049 0.000 1.275 47 H CB 0.189 30.056 29.762 0.175 0.000 1.549 47 H HN 0.781 nan 8.280 nan 0.000 0.542 48 G N 0.870 109.689 108.800 0.032 0.000 2.173 48 G HA2 -0.200 3.793 3.960 0.056 0.000 0.174 48 G HA3 -0.200 3.793 3.960 0.056 0.000 0.174 48 G C -0.198 174.650 174.900 -0.086 0.000 1.025 48 G CA -0.250 44.801 45.100 -0.082 0.000 0.706 48 G HN 0.529 nan 8.290 nan 0.000 0.499 49 c N 0.712 119.284 118.600 -0.047 0.000 2.408 49 c HA 0.743 5.346 4.570 0.056 0.000 0.321 49 c C -0.044 174.016 174.090 -0.050 0.000 1.245 49 c CA -1.268 55.033 56.329 -0.047 0.000 1.523 49 c CB 1.225 43.712 42.510 -0.038 0.000 2.178 49 c HN 0.502 nan 8.230 nan 0.000 0.488 50 N N 2.336 121.014 118.700 -0.036 0.000 2.408 50 N HA 0.718 5.492 4.740 0.056 0.000 0.280 50 N C -1.090 174.410 175.510 -0.016 0.000 1.002 50 N CA -0.436 52.597 53.050 -0.029 0.000 0.907 50 N CB 1.450 39.929 38.487 -0.012 0.000 1.161 50 N HN 0.374 nan 8.380 nan 0.000 0.488 51 L N 1.100 122.297 121.223 -0.043 0.000 2.334 51 L HA 0.639 5.013 4.340 0.056 0.000 0.276 51 L C 0.677 177.624 176.870 0.129 0.000 1.014 51 L CA -0.520 54.313 54.840 -0.012 0.000 0.815 51 L CB 1.710 43.523 42.059 -0.409 0.000 1.268 51 L HN 0.665 nan 8.230 nan 0.000 0.428 52 T N -0.771 113.963 114.554 0.301 0.000 2.883 52 T HA 0.863 5.246 4.350 0.056 0.000 0.301 52 T C -0.978 173.931 174.700 0.349 0.000 1.158 52 T CA -0.777 61.481 62.100 0.264 0.000 1.007 52 T CB 1.641 70.601 68.868 0.155 0.000 1.186 52 T HN 0.180 nan 8.240 nan 0.000 0.499 53 V N 1.369 121.425 119.914 0.237 0.000 2.604 53 V HA 0.703 4.857 4.120 0.056 0.000 0.305 53 V C -0.394 175.766 176.094 0.110 0.000 1.043 53 V CA -0.852 61.552 62.300 0.173 0.000 0.888 53 V CB 1.872 33.785 31.823 0.151 0.000 0.995 53 V HN 1.058 nan 8.190 nan 0.000 0.429 54 K N 3.491 123.937 120.400 0.077 0.000 2.502 54 K HA 0.438 4.791 4.320 0.056 0.000 0.254 54 K C -0.864 175.754 176.600 0.030 0.000 0.947 54 K CA -0.632 55.681 56.287 0.043 0.000 0.834 54 K CB 1.074 33.586 32.500 0.020 0.000 1.112 54 K HN 0.650 nan 8.250 nan 0.000 0.427 55 N N 4.821 123.541 118.700 0.032 0.000 2.430 55 N HA 0.199 4.973 4.740 0.056 0.000 0.265 55 N C -0.605 174.911 175.510 0.010 0.000 1.100 55 N CA 0.074 53.139 53.050 0.026 0.000 0.961 55 N CB 0.896 39.400 38.487 0.029 0.000 1.075 55 N HN 0.542 nan 8.380 nan 0.000 0.478 56 M N 2.508 122.108 119.600 -0.001 0.000 2.720 56 M HA 0.197 4.710 4.480 0.056 0.000 0.250 56 M C -0.878 175.417 176.300 -0.008 0.000 1.280 56 M CA -0.503 54.792 55.300 -0.009 0.000 0.579 56 M CB -0.185 32.401 32.600 -0.022 0.000 1.469 56 M HN 0.288 nan 8.290 nan 0.000 0.416 57 c N 1.262 119.862 118.600 0.001 0.000 2.422 57 c HA 0.871 5.475 4.570 0.056 0.000 0.364 57 c C 1.072 175.162 174.090 0.000 0.000 1.251 57 c CA -0.153 56.178 56.329 0.003 0.000 2.441 57 c CB 1.279 43.794 42.510 0.009 0.000 2.393 57 c HN 0.863 nan 8.230 nan 0.000 0.606 58 S N -0.138 115.562 115.700 -0.000 0.000 2.643 58 S HA 0.670 5.173 4.470 0.056 0.000 0.270 58 S C -0.148 174.452 174.600 -0.000 0.000 1.166 58 S CA 0.020 58.219 58.200 -0.001 0.000 0.815 58 S CB 1.093 64.291 63.200 -0.004 0.000 1.139 58 S HN 1.044 nan 8.310 nan 0.000 0.472 59 A N 0.040 122.860 122.820 -0.001 0.000 2.030 59 A HA 0.262 4.616 4.320 0.056 0.000 0.215 59 A C 0.681 178.264 177.584 -0.002 0.000 1.164 59 A CA 1.001 53.037 52.037 -0.001 0.000 0.697 59 A CB -0.509 18.491 19.000 -0.001 0.000 0.827 59 A HN 0.772 nan 8.150 nan 0.000 0.457 60 D N 0.014 120.412 120.400 -0.003 0.000 2.396 60 D HA 0.551 5.224 4.640 0.056 0.000 0.225 60 D C 1.069 177.365 176.300 -0.006 0.000 1.121 60 D CA 0.425 54.422 54.000 -0.005 0.000 0.853 60 D CB 1.385 42.182 40.800 -0.005 0.000 1.043 60 D HN 0.111 nan 8.370 nan 0.000 0.500 61 A N 4.124 126.940 122.820 -0.007 0.000 1.933 61 A HA -0.181 4.173 4.320 0.056 0.000 0.218 61 A C 1.667 179.244 177.584 -0.012 0.000 1.175 61 A CA 1.220 53.252 52.037 -0.009 0.000 0.628 61 A CB -0.046 18.948 19.000 -0.010 0.000 0.814 61 A HN 0.512 nan 8.150 nan 0.000 0.444 62 D N 0.086 120.478 120.400 -0.012 0.000 2.144 62 D HA -0.021 4.653 4.640 0.056 0.000 0.200 62 D C 2.193 178.487 176.300 -0.010 0.000 0.978 62 D CA 1.465 55.457 54.000 -0.013 0.000 0.833 62 D CB -0.421 40.372 40.800 -0.013 0.000 0.961 62 D HN 0.425 nan 8.370 nan 0.000 0.470 63 A N 0.663 123.478 122.820 -0.008 0.000 1.969 63 A HA -0.207 4.147 4.320 0.056 0.000 0.218 63 A C 2.105 179.685 177.584 -0.006 0.000 1.169 63 A CA 1.255 53.289 52.037 -0.006 0.000 0.635 63 A CB -0.490 18.507 19.000 -0.005 0.000 0.810 63 A HN 0.210 nan 8.150 nan 0.000 0.445 64 Q N -1.080 118.715 119.800 -0.009 0.000 2.050 64 Q HA -0.146 4.227 4.340 0.056 0.000 0.202 64 Q C 2.082 178.075 176.000 -0.011 0.000 0.980 64 Q CA 1.429 57.225 55.803 -0.011 0.000 0.840 64 Q CB -0.350 28.381 28.738 -0.013 0.000 0.898 64 Q HN 0.549 nan 8.270 nan 0.000 0.424 65 L N 1.462 122.678 121.223 -0.012 0.000 2.012 65 L HA -0.213 4.161 4.340 0.056 0.000 0.210 65 L C 1.528 178.396 176.870 -0.003 0.000 1.073 65 L CA 1.943 56.775 54.840 -0.013 0.000 0.748 65 L CB -0.564 41.481 42.059 -0.024 0.000 0.891 65 L HN 0.148 nan 8.230 nan 0.000 0.431 66 D N -0.295 120.104 120.400 -0.002 0.000 2.123 66 D HA -0.171 4.503 4.640 0.056 0.000 0.196 66 D C 2.160 178.468 176.300 0.013 0.000 0.992 66 D CA 1.560 55.563 54.000 0.005 0.000 0.833 66 D CB -0.144 40.657 40.800 0.002 0.000 0.954 66 D HN 0.502 nan 8.370 nan 0.000 0.455 67 A N 0.568 123.392 122.820 0.007 0.000 1.898 67 A HA -0.115 4.238 4.320 0.056 0.000 0.216 67 A C 2.552 180.146 177.584 0.016 0.000 1.181 67 A CA 1.119 53.161 52.037 0.009 0.000 0.620 67 A CB -0.662 18.338 19.000 -0.000 0.000 0.819 67 A HN 0.145 nan 8.150 nan 0.000 0.442 68 V N 0.073 119.997 119.914 0.016 0.000 2.358 68 V HA -0.231 3.922 4.120 0.056 0.000 0.246 68 V C 2.539 178.678 176.094 0.075 0.000 1.047 68 V CA 1.837 64.155 62.300 0.030 0.000 1.035 68 V CB -0.736 31.100 31.823 0.021 0.000 0.658 68 V HN 0.556 nan 8.190 nan 0.000 0.452 69 L N -0.123 121.147 121.223 0.078 0.000 2.093 69 L HA -0.156 4.218 4.340 0.056 0.000 0.208 69 L C 2.727 179.654 176.870 0.096 0.000 1.085 69 L CA 1.736 56.646 54.840 0.116 0.000 0.755 69 L CB -0.592 41.513 42.059 0.077 0.000 0.904 69 L HN 0.407 nan 8.230 nan 0.000 0.435 70 S N -0.155 115.582 115.700 0.060 0.000 2.356 70 S HA -0.203 4.301 4.470 0.056 0.000 0.223 70 S C 2.147 176.778 174.600 0.052 0.000 1.032 70 S CA 1.319 59.549 58.200 0.050 0.000 1.005 70 S CB -0.091 63.128 63.200 0.032 0.000 0.867 70 S HN 0.437 nan 8.310 nan 0.000 0.449 71 A N 1.269 124.117 122.820 0.046 0.000 1.933 71 A HA 0.202 4.555 4.320 0.056 0.000 0.218 71 A C 2.459 180.074 177.584 0.051 0.000 1.175 71 A CA 1.882 53.942 52.037 0.038 0.000 0.628 71 A CB -1.343 17.670 19.000 0.023 0.000 0.814 71 A HN 0.772 nan 8.150 nan 0.000 0.444 72 A N -0.919 121.944 122.820 0.073 0.000 1.873 72 A HA -0.067 4.287 4.320 0.056 0.000 0.215 72 A C 2.316 179.952 177.584 0.086 0.000 1.186 72 A CA 2.257 54.335 52.037 0.068 0.000 0.616 72 A CB -1.281 17.787 19.000 0.113 0.000 0.823 72 A HN 0.428 nan 8.150 nan 0.000 0.442 73 T N 0.181 114.796 114.554 0.102 0.000 2.746 73 T HA -0.139 4.244 4.350 0.056 0.000 0.267 73 T C 1.736 176.510 174.700 0.123 0.000 1.039 73 T CA 1.638 63.808 62.100 0.117 0.000 1.142 73 T CB -0.288 68.637 68.868 0.095 0.000 0.866 73 T HN 0.636 nan 8.240 nan 0.000 0.444 74 E N 0.558 120.807 120.200 0.082 0.000 2.106 74 E HA -0.087 4.297 4.350 0.056 0.000 0.192 74 E C 2.418 179.051 176.600 0.055 0.000 0.984 74 E CA 1.227 57.662 56.400 0.059 0.000 0.806 74 E CB -0.223 29.500 29.700 0.038 0.000 0.750 74 E HN 0.401 nan 8.360 nan 0.000 0.458 75 T N 0.497 115.089 114.554 0.063 0.000 2.777 75 T HA -0.182 4.202 4.350 0.056 0.000 0.266 75 T C 1.583 176.324 174.700 0.068 0.000 1.040 75 T CA 1.104 63.233 62.100 0.050 0.000 1.141 75 T CB -0.384 68.510 68.868 0.043 0.000 0.868 75 T HN 0.251 nan 8.240 nan 0.000 0.444 76 Y N 1.651 121.941 120.300 -0.017 0.000 2.145 76 Y HA -0.118 4.462 4.550 0.050 0.000 0.286 76 Y C 2.853 178.747 175.900 -0.009 0.000 1.145 76 Y CA 1.411 59.500 58.100 -0.019 0.000 1.148 76 Y CB -0.705 37.739 38.460 -0.028 0.000 0.981 76 Y HN 0.142 nan 8.280 nan 0.000 0.507 77 S N -0.440 115.267 115.700 0.012 0.000 2.383 77 S HA -0.148 4.355 4.470 0.056 0.000 0.229 77 S C 2.138 176.674 174.600 -0.107 0.000 1.030 77 S CA 1.349 59.510 58.200 -0.064 0.000 1.002 77 S CB -1.051 62.164 63.200 0.025 0.000 0.829 77 S HN 0.683 nan 8.310 nan 0.000 0.467 78 G N 0.658 109.416 108.800 -0.069 0.000 2.744 78 G HA2 0.186 4.180 3.960 0.056 0.000 0.211 78 G HA3 0.186 4.180 3.960 0.056 0.000 0.211 78 G C 0.503 175.352 174.900 -0.086 0.000 1.143 78 G CA -0.074 44.990 45.100 -0.060 0.000 0.788 78 G HN 0.439 nan 8.290 nan 0.000 0.534 79 L N 0.729 121.864 121.223 -0.147 0.000 2.479 79 L HA 0.356 4.730 4.340 0.056 0.000 0.248 79 L C 1.184 177.969 176.870 -0.141 0.000 1.205 79 L CA -0.537 54.216 54.840 -0.145 0.000 0.817 79 L CB 0.741 42.675 42.059 -0.208 0.000 1.162 79 L HN 0.106 nan 8.230 nan 0.000 0.486 80 T N -3.326 111.172 114.554 -0.093 0.000 2.944 80 T HA 0.312 4.696 4.350 0.056 0.000 0.284 80 T C -2.077 172.581 174.700 -0.069 0.000 1.010 80 T CA -1.899 60.161 62.100 -0.067 0.000 1.025 80 T CB 1.599 70.451 68.868 -0.027 0.000 1.079 80 T HN 0.278 nan 8.240 nan 0.000 0.516 81 P HA -0.161 nan 4.420 nan 0.000 0.216 81 P C 1.514 178.806 177.300 -0.015 0.000 1.157 81 P CA 1.233 64.306 63.100 -0.045 0.000 0.880 81 P CB 0.115 31.797 31.700 -0.031 0.000 0.791 82 E N -0.127 120.083 120.200 0.016 0.000 2.033 82 E HA -0.291 4.092 4.350 0.056 0.000 0.199 82 E C 2.082 178.785 176.600 0.172 0.000 1.011 82 E CA 1.523 57.966 56.400 0.073 0.000 0.815 82 E CB -0.404 29.358 29.700 0.103 0.000 0.755 82 E HN 0.263 nan 8.360 nan 0.000 0.451 83 Q N 0.044 119.940 119.800 0.159 0.000 2.135 83 Q HA -0.179 4.195 4.340 0.056 0.000 0.204 83 Q C 2.107 178.225 176.000 0.195 0.000 0.981 83 Q CA 1.517 57.441 55.803 0.201 0.000 0.856 83 Q CB -0.087 28.680 28.738 0.048 0.000 0.902 83 Q HN 0.213 nan 8.270 nan 0.000 0.425 84 K N -0.042 120.386 120.400 0.047 0.000 2.442 84 K HA -0.054 4.299 4.320 0.056 0.000 0.198 84 K C 1.686 178.368 176.600 0.135 0.000 1.042 84 K CA 0.797 57.116 56.287 0.054 0.000 0.958 84 K CB 0.077 32.508 32.500 -0.116 0.000 0.766 84 K HN 0.137 nan 8.250 nan 0.000 0.474 85 A N -0.118 122.725 122.820 0.038 0.000 2.081 85 A HA -0.005 4.349 4.320 0.056 0.000 0.214 85 A C 1.401 178.928 177.584 -0.095 0.000 1.158 85 A CA 0.411 52.405 52.037 -0.072 0.000 0.724 85 A CB -0.222 18.658 19.000 -0.200 0.000 0.826 85 A HN 0.215 nan 8.150 nan 0.000 0.463 86 Y N -0.395 119.935 120.300 0.050 0.000 2.337 86 Y HA -0.093 4.465 4.550 0.013 0.000 0.293 86 Y C 2.426 178.364 175.900 0.063 0.000 1.123 86 Y CA 1.101 59.229 58.100 0.047 0.000 1.201 86 Y CB -0.418 38.064 38.460 0.037 0.000 1.011 86 Y HN 0.095 nan 8.280 nan 0.000 0.545 87 V N 0.913 120.967 119.914 0.234 0.000 2.255 87 V HA -0.261 3.893 4.120 0.056 0.000 0.247 87 V C -0.341 175.838 176.094 0.141 0.000 1.051 87 V CA 2.127 64.537 62.300 0.185 0.000 1.018 87 V CB -1.876 30.093 31.823 0.244 0.000 0.641 87 V HN 0.279 nan 8.190 nan 0.000 0.445 88 P HA -0.219 nan 4.420 nan 0.000 0.213 88 P C 1.781 179.154 177.300 0.123 0.000 1.170 88 P CA 2.382 65.527 63.100 0.075 0.000 0.902 88 P CB -0.277 31.438 31.700 0.025 0.000 0.789 89 A N -1.084 121.790 122.820 0.090 0.000 1.917 89 A HA -0.269 4.085 4.320 0.056 0.000 0.219 89 A C 2.236 179.882 177.584 0.102 0.000 1.182 89 A CA 2.497 54.585 52.037 0.085 0.000 0.633 89 A CB -1.608 17.435 19.000 0.072 0.000 0.819 89 A HN 0.137 nan 8.150 nan 0.000 0.448 90 M N -2.500 117.174 119.600 0.124 0.000 2.086 90 M HA -0.068 4.446 4.480 0.056 0.000 0.261 90 M C 2.127 178.482 176.300 0.091 0.000 1.067 90 M CA 1.746 57.105 55.300 0.100 0.000 1.116 90 M CB -0.439 32.224 32.600 0.103 0.000 1.348 90 M HN 0.507 nan 8.290 nan 0.000 0.407 91 F N 1.182 121.118 119.950 -0.023 0.000 2.069 91 F HA -0.258 4.298 4.527 0.049 0.000 0.298 91 F C 2.415 178.191 175.800 -0.039 0.000 1.113 91 F CA 2.154 60.130 58.000 -0.040 0.000 1.214 91 F CB -0.583 38.393 39.000 -0.040 0.000 0.978 91 F HN 0.052 nan 8.300 nan 0.000 0.474 92 T N 0.305 114.958 114.554 0.165 0.000 2.746 92 T HA -0.172 4.212 4.350 0.056 0.000 0.267 92 T C 2.129 176.810 174.700 -0.031 0.000 1.039 92 T CA 1.332 63.468 62.100 0.060 0.000 1.142 92 T CB -0.819 68.106 68.868 0.094 0.000 0.866 92 T HN 0.365 nan 8.240 nan 0.000 0.444 93 A N 0.831 123.644 122.820 -0.012 0.000 2.015 93 A HA 0.288 4.642 4.320 0.056 0.000 0.219 93 A C 2.416 179.963 177.584 -0.062 0.000 1.163 93 A CA 1.649 53.672 52.037 -0.023 0.000 0.646 93 A CB -0.613 18.390 19.000 0.005 0.000 0.806 93 A HN 0.520 nan 8.150 nan 0.000 0.448 94 A N -1.628 121.122 122.820 -0.117 0.000 1.973 94 A HA 0.425 4.778 4.320 0.056 0.000 0.210 94 A C 1.538 178.982 177.584 -0.234 0.000 1.200 94 A CA 0.749 52.697 52.037 -0.148 0.000 0.707 94 A CB -0.061 18.855 19.000 -0.140 0.000 0.862 94 A HN 0.343 nan 8.150 nan 0.000 0.461 95 L N -0.350 120.629 121.223 -0.407 0.000 2.640 95 L HA 0.282 4.656 4.340 0.056 0.000 0.230 95 L C -0.227 176.446 176.870 -0.329 0.000 1.123 95 L CA 0.292 54.812 54.840 -0.533 0.000 0.900 95 L CB -0.744 40.682 42.059 -1.054 0.000 1.146 95 L HN 0.495 nan 8.230 nan 0.000 0.484 96 N N 0.225 118.805 118.700 -0.199 0.000 2.746 96 N HA -0.190 4.584 4.740 0.056 0.000 0.250 96 N C -0.832 174.645 175.510 -0.055 0.000 1.055 96 N CA 0.366 53.362 53.050 -0.090 0.000 0.699 96 N CB -1.061 37.391 38.487 -0.057 0.000 0.919 96 N HN 0.238 nan 8.380 nan 0.000 0.548 97 I N 0.029 120.576 120.570 -0.038 0.000 2.775 97 I HA 0.125 4.328 4.170 0.056 0.000 0.295 97 I C 0.059 176.279 176.117 0.171 0.000 1.287 97 I CA -0.955 60.389 61.300 0.073 0.000 1.029 97 I CB 1.912 39.981 38.000 0.115 0.000 1.282 97 I HN 0.102 nan 8.210 nan 0.000 0.426 98 Q N 3.265 123.144 119.800 0.132 0.000 2.394 98 Q HA 0.597 4.970 4.340 0.056 0.000 0.248 98 Q C -0.601 175.471 176.000 0.120 0.000 0.992 98 Q CA -0.118 55.753 55.803 0.114 0.000 0.888 98 Q CB 2.037 30.812 28.738 0.061 0.000 1.257 98 Q HN 0.639 nan 8.270 nan 0.000 0.462 99 T N 0.158 114.751 114.554 0.065 0.000 2.733 99 T HA 0.523 4.906 4.350 0.056 0.000 0.312 99 T C -1.709 172.967 174.700 -0.040 0.000 1.590 99 T CA -0.022 62.050 62.100 -0.047 0.000 1.005 99 T CB 1.462 70.184 68.868 -0.244 0.000 1.528 99 T HN 1.011 nan 8.240 nan 0.000 0.496 100 S N 0.338 115.992 115.700 -0.077 0.000 2.638 100 S HA 0.788 5.292 4.470 0.056 0.000 0.274 100 S C 0.275 174.844 174.600 -0.052 0.000 1.157 100 S CA -0.253 57.921 58.200 -0.044 0.000 0.826 100 S CB 0.489 63.674 63.200 -0.025 0.000 1.139 100 S HN 1.538 nan 8.310 nan 0.000 0.474 101 V N -0.271 119.638 119.914 -0.009 0.000 3.923 101 V HA 0.307 4.461 4.120 0.056 0.000 0.292 101 V C 1.142 177.245 176.094 0.014 0.000 1.070 101 V CA 0.319 62.640 62.300 0.035 0.000 1.103 101 V CB -0.944 30.926 31.823 0.077 0.000 1.175 101 V HN 1.113 nan 8.190 nan 0.000 0.471 102 N N -0.694 118.041 118.700 0.058 0.000 2.805 102 N HA -0.241 4.532 4.740 0.056 0.000 0.241 102 N C 1.124 176.629 175.510 -0.008 0.000 1.007 102 N CA 2.261 55.335 53.050 0.041 0.000 0.961 102 N CB -1.132 37.370 38.487 0.025 0.000 1.121 102 N HN 1.236 nan 8.380 nan 0.000 0.600 103 T N -5.192 109.325 114.554 -0.061 0.000 2.993 103 T HA 0.211 4.595 4.350 0.056 0.000 0.260 103 T C 1.316 175.891 174.700 -0.208 0.000 0.939 103 T CA 0.613 62.651 62.100 -0.103 0.000 0.886 103 T CB -0.074 68.742 68.868 -0.086 0.000 1.209 103 T HN -0.042 nan 8.240 nan 0.000 0.518 104 V N 1.998 121.728 119.914 -0.306 0.000 2.469 104 V HA -0.125 4.028 4.120 0.056 0.000 0.251 104 V C 2.363 178.165 176.094 -0.486 0.000 1.064 104 V CA 1.856 63.834 62.300 -0.536 0.000 1.066 104 V CB -0.622 30.856 31.823 -0.574 0.000 0.667 104 V HN 0.484 nan 8.190 nan 0.000 0.461 105 V N 0.562 120.239 119.914 -0.395 0.000 2.307 105 V HA -0.227 3.926 4.120 0.056 0.000 0.245 105 V C 2.621 178.676 176.094 -0.064 0.000 1.045 105 V CA 2.513 64.682 62.300 -0.219 0.000 1.024 105 V CB -0.895 30.832 31.823 -0.161 0.000 0.651 105 V HN 0.614 nan 8.190 nan 0.000 0.449 106 R N 0.199 120.650 120.500 -0.081 0.000 2.091 106 R HA -0.207 4.166 4.340 0.056 0.000 0.238 106 R C 1.977 178.259 176.300 -0.030 0.000 1.136 106 R CA 2.223 58.300 56.100 -0.038 0.000 0.959 106 R CB -0.445 29.830 30.300 -0.041 0.000 0.856 106 R HN 0.513 nan 8.270 nan 0.000 0.437 107 D N -0.155 120.185 120.400 -0.100 0.000 2.144 107 D HA -0.167 4.507 4.640 0.056 0.000 0.200 107 D C 1.590 177.955 176.300 0.108 0.000 0.978 107 D CA 0.968 54.923 54.000 -0.074 0.000 0.833 107 D CB -0.324 40.306 40.800 -0.282 0.000 0.961 107 D HN 0.222 nan 8.370 nan 0.000 0.470 108 F N 2.005 121.902 119.950 -0.088 0.000 2.206 108 F HA -0.062 4.502 4.527 0.062 0.000 0.298 108 F C 2.116 178.045 175.800 0.215 0.000 1.090 108 F CA 1.136 59.293 58.000 0.261 0.000 1.323 108 F CB 0.030 39.142 39.000 0.187 0.000 1.028 108 F HN -0.140 nan 8.300 nan 0.000 0.492 109 E N -0.086 120.157 120.200 0.071 0.000 2.110 109 E HA -0.205 4.179 4.350 0.056 0.000 0.193 109 E C 1.782 178.345 176.600 -0.061 0.000 0.988 109 E CA 1.082 57.461 56.400 -0.035 0.000 0.804 109 E CB -0.284 29.432 29.700 0.027 0.000 0.745 109 E HN 0.426 nan 8.360 nan 0.000 0.458 110 N N 0.482 119.183 118.700 0.003 0.000 2.142 110 N HA -0.162 4.611 4.740 0.056 0.000 0.186 110 N C 1.649 177.159 175.510 0.000 0.000 1.023 110 N CA 0.853 53.907 53.050 0.006 0.000 0.852 110 N CB -0.475 38.036 38.487 0.040 0.000 0.998 110 N HN 0.253 nan 8.380 nan 0.000 0.424 111 Y N 1.742 122.004 120.300 -0.064 0.000 2.145 111 Y HA -0.152 4.435 4.550 0.061 0.000 0.286 111 Y C 2.191 177.982 175.900 -0.183 0.000 1.145 111 Y CA 1.257 59.306 58.100 -0.085 0.000 1.148 111 Y CB -0.458 37.983 38.460 -0.032 0.000 0.981 111 Y HN -0.199 nan 8.280 nan 0.000 0.507 112 V N 0.961 120.663 119.914 -0.353 0.000 2.343 112 V HA -0.278 3.875 4.120 0.056 0.000 0.247 112 V C 2.444 178.360 176.094 -0.297 0.000 1.051 112 V CA 2.113 64.162 62.300 -0.419 0.000 1.036 112 V CB -0.574 30.979 31.823 -0.450 0.000 0.654 112 V HN 0.293 nan 8.190 nan 0.000 0.451 113 K N 0.007 120.283 120.400 -0.207 0.000 2.057 113 K HA -0.171 4.182 4.320 0.056 0.000 0.207 113 K C 2.190 178.699 176.600 -0.152 0.000 1.049 113 K CA 1.534 57.736 56.287 -0.142 0.000 0.931 113 K CB -0.419 32.026 32.500 -0.091 0.000 0.714 113 K HN 0.580 nan 8.250 nan 0.000 0.440 114 Q N -0.217 119.479 119.800 -0.174 0.000 2.046 114 Q HA -0.080 4.294 4.340 0.056 0.000 0.200 114 Q C 2.084 177.957 176.000 -0.212 0.000 0.975 114 Q CA 1.682 57.389 55.803 -0.160 0.000 0.836 114 Q CB -0.173 28.487 28.738 -0.130 0.000 0.896 114 Q HN 0.284 nan 8.270 nan 0.000 0.428 115 T N 0.315 114.653 114.554 -0.361 0.000 2.732 115 T HA -0.120 4.264 4.350 0.056 0.000 0.261 115 T C 2.004 176.562 174.700 -0.237 0.000 1.040 115 T CA 1.154 63.029 62.100 -0.374 0.000 1.145 115 T CB -0.277 68.171 68.868 -0.700 0.000 0.866 115 T HN 0.355 nan 8.240 nan 0.000 0.427 116 c N 2.107 120.571 118.600 -0.227 0.000 2.472 116 c HA 0.134 4.738 4.570 0.056 0.000 0.278 116 c C 2.182 176.212 174.090 -0.099 0.000 1.447 116 c CA -0.131 56.115 56.329 -0.138 0.000 1.773 116 c CB -1.244 41.192 42.510 -0.124 0.000 1.793 116 c HN 0.521 nan 8.230 nan 0.000 0.544 117 N N 1.059 119.697 118.700 -0.103 0.000 2.236 117 N HA 0.014 4.788 4.740 0.056 0.000 0.196 117 N C 0.668 176.139 175.510 -0.065 0.000 1.114 117 N CA 0.182 53.188 53.050 -0.073 0.000 0.859 117 N CB 0.176 38.622 38.487 -0.068 0.000 0.982 117 N HN 0.601 nan 8.380 nan 0.000 0.493 118 S N 0.157 115.811 115.700 -0.077 0.000 2.579 118 S HA 0.057 4.560 4.470 0.056 0.000 0.275 118 S C 1.667 176.239 174.600 -0.047 0.000 1.345 118 S CA -0.175 57.987 58.200 -0.062 0.000 1.031 118 S CB 1.289 64.446 63.200 -0.072 0.000 0.892 118 S HN 0.267 nan 8.310 nan 0.000 0.529 119 S N 2.347 118.025 115.700 -0.036 0.000 2.383 119 S HA -0.150 4.353 4.470 0.056 0.000 0.229 119 S C 2.073 176.657 174.600 -0.026 0.000 1.030 119 S CA 0.868 59.051 58.200 -0.028 0.000 1.002 119 S CB -1.388 61.799 63.200 -0.022 0.000 0.829 119 S HN 1.204 nan 8.310 nan 0.000 0.467 120 A N 1.348 124.151 122.820 -0.028 0.000 1.948 120 A HA 0.004 4.357 4.320 0.056 0.000 0.220 120 A C 2.408 179.976 177.584 -0.026 0.000 1.177 120 A CA 1.951 53.974 52.037 -0.025 0.000 0.636 120 A CB -1.035 17.949 19.000 -0.026 0.000 0.815 120 A HN 0.488 nan 8.150 nan 0.000 0.449 121 V N -0.913 118.981 119.914 -0.033 0.000 2.300 121 V HA -0.141 4.013 4.120 0.056 0.000 0.241 121 V C 2.527 178.606 176.094 -0.025 0.000 1.034 121 V CA 1.633 63.914 62.300 -0.031 0.000 1.021 121 V CB -0.690 31.107 31.823 -0.044 0.000 0.662 121 V HN 0.333 nan 8.190 nan 0.000 0.458 122 V N 0.398 120.295 119.914 -0.028 0.000 2.490 122 V HA -0.214 3.939 4.120 0.056 0.000 0.250 122 V C 1.745 177.828 176.094 -0.017 0.000 1.061 122 V CA 1.953 64.239 62.300 -0.023 0.000 1.064 122 V CB -0.627 31.181 31.823 -0.026 0.000 0.670 122 V HN 0.580 nan 8.190 nan 0.000 0.461 123 D N -0.352 120.038 120.400 -0.017 0.000 2.328 123 D HA 0.029 4.703 4.640 0.056 0.000 0.221 123 D C 0.781 177.074 176.300 -0.011 0.000 1.072 123 D CA -0.028 53.964 54.000 -0.013 0.000 0.850 123 D CB -0.336 40.456 40.800 -0.013 0.000 0.922 123 D HN 0.329 nan 8.370 nan 0.000 0.516 124 N N 1.967 120.659 118.700 -0.012 0.000 2.411 124 N HA -0.090 4.684 4.740 0.056 0.000 0.265 124 N C 0.909 176.414 175.510 -0.008 0.000 1.266 124 N CA 0.247 53.291 53.050 -0.010 0.000 0.889 124 N CB 0.723 39.203 38.487 -0.011 0.000 1.069 124 N HN -0.158 nan 8.380 nan 0.000 0.476 125 K N 3.017 123.413 120.400 -0.006 0.000 2.393 125 K HA 0.176 4.530 4.320 0.056 0.000 0.193 125 K C 0.164 176.761 176.600 -0.004 0.000 1.026 125 K CA 0.037 56.321 56.287 -0.005 0.000 1.064 125 K CB 0.201 32.699 32.500 -0.004 0.000 0.833 125 K HN 0.526 nan 8.250 nan 0.000 0.521 126 L N 1.977 123.198 121.223 -0.004 0.000 2.360 126 L HA 0.108 4.481 4.340 0.056 0.000 0.276 126 L C 1.290 178.158 176.870 -0.003 0.000 1.121 126 L CA -0.214 54.624 54.840 -0.004 0.000 0.845 126 L CB 0.496 42.552 42.059 -0.006 0.000 1.143 126 L HN -0.224 nan 8.230 nan 0.000 0.452 127 K N 3.541 123.940 120.400 -0.001 0.000 2.379 127 K HA 0.334 4.687 4.320 0.056 0.000 0.194 127 K C 0.208 176.808 176.600 0.001 0.000 1.031 127 K CA 0.553 56.840 56.287 0.001 0.000 1.037 127 K CB 0.370 32.871 32.500 0.002 0.000 0.824 127 K HN 0.492 nan 8.250 nan 0.000 0.516 128 I N 1.890 122.459 120.570 -0.001 0.000 2.410 128 I HA 0.172 4.375 4.170 0.056 0.000 0.286 128 I C -0.515 175.596 176.117 -0.010 0.000 1.009 128 I CA -0.467 60.831 61.300 -0.002 0.000 1.111 128 I CB 1.651 39.653 38.000 0.004 0.000 1.262 128 I HN -0.139 nan 8.210 nan 0.000 0.443 129 Q N 4.634 124.419 119.800 -0.024 0.000 2.399 129 Q HA 0.515 4.888 4.340 0.056 0.000 0.276 129 Q C -1.058 174.900 176.000 -0.070 0.000 1.098 129 Q CA -1.161 54.617 55.803 -0.041 0.000 0.827 129 Q CB 2.513 31.224 28.738 -0.047 0.000 1.386 129 Q HN 0.449 nan 8.270 nan 0.000 0.443 130 N N 0.293 118.948 118.700 -0.075 0.000 2.443 130 N HA 0.440 5.213 4.740 0.056 0.000 0.295 130 N C -1.318 174.081 175.510 -0.184 0.000 1.076 130 N CA -0.375 52.616 53.050 -0.097 0.000 0.919 130 N CB 1.940 40.400 38.487 -0.046 0.000 1.176 130 N HN 0.196 nan 8.380 nan 0.000 0.487 131 V N 3.120 122.886 119.914 -0.247 0.000 2.378 131 V HA 0.508 4.662 4.120 0.056 0.000 0.288 131 V C -0.017 175.955 176.094 -0.203 0.000 1.016 131 V CA -0.551 61.565 62.300 -0.306 0.000 0.840 131 V CB 0.856 32.243 31.823 -0.727 0.000 0.994 131 V HN 0.499 nan 8.190 nan 0.000 0.431 132 I N 5.708 126.140 120.570 -0.229 0.000 2.545 132 I HA 0.549 4.752 4.170 0.056 0.000 0.292 132 I C -1.011 175.025 176.117 -0.135 0.000 1.040 132 I CA -0.652 60.441 61.300 -0.345 0.000 1.068 132 I CB 2.291 40.022 38.000 -0.448 0.000 1.251 132 I HN 0.317 nan 8.210 nan 0.000 0.424 133 I N 4.356 124.864 120.570 -0.104 0.000 2.509 133 I HA 0.243 4.447 4.170 0.056 0.000 0.293 133 I C 0.551 176.648 176.117 -0.035 0.000 1.020 133 I CA -0.364 60.926 61.300 -0.017 0.000 1.088 133 I CB 1.637 39.669 38.000 0.054 0.000 1.267 133 I HN 0.561 nan 8.210 nan 0.000 0.430 134 D N 3.274 123.664 120.400 -0.016 0.000 2.123 134 D HA -0.023 4.651 4.640 0.056 0.000 0.200 134 D C 0.262 176.549 176.300 -0.022 0.000 0.976 134 D CA 1.481 55.472 54.000 -0.014 0.000 0.831 134 D CB 0.628 41.424 40.800 -0.008 0.000 0.974 134 D HN 0.576 nan 8.370 nan 0.000 0.469 135 E N -1.275 118.916 120.200 -0.015 0.000 2.383 135 E HA 0.512 4.895 4.350 0.056 0.000 0.275 135 E C -1.423 175.181 176.600 0.007 0.000 0.918 135 E CA -0.634 55.752 56.400 -0.024 0.000 0.764 135 E CB 3.259 32.951 29.700 -0.013 0.000 1.252 135 E HN -0.020 nan 8.360 nan 0.000 0.449 136 c N 2.550 121.159 118.600 0.015 0.000 3.006 136 c HA 0.542 5.145 4.570 0.056 0.000 0.359 136 c C -2.066 172.111 174.090 0.145 0.000 1.103 136 c CA -0.560 55.808 56.329 0.065 0.000 1.286 136 c CB 0.499 43.024 42.510 0.025 0.000 1.694 136 c HN 0.868 nan 8.230 nan 0.000 0.511 137 Y N 3.104 123.425 120.300 0.035 0.000 2.446 137 Y HA 0.725 5.308 4.550 0.055 0.000 0.345 137 Y C -0.020 175.908 175.900 0.045 0.000 0.984 137 Y CA 0.115 58.254 58.100 0.065 0.000 1.058 137 Y CB 2.135 40.635 38.460 0.066 0.000 1.220 137 Y HN 0.983 nan 8.280 nan 0.000 0.455 138 G N 3.817 112.157 108.800 -0.767 0.000 2.737 138 G HA2 0.601 4.595 3.960 0.056 0.000 0.290 138 G HA3 0.601 4.595 3.960 0.056 0.000 0.290 138 G C -1.174 173.143 174.900 -0.971 0.000 1.482 138 G CA -0.394 44.316 45.100 -0.650 0.000 1.017 138 G HN 0.934 nan 8.290 nan 0.000 0.529 139 A N 3.862 126.238 122.820 -0.739 0.000 2.466 139 A HA 0.631 4.985 4.320 0.056 0.000 0.238 139 A C -1.987 175.485 177.584 -0.186 0.000 1.074 139 A CA -0.736 51.104 52.037 -0.328 0.000 0.774 139 A CB -0.101 18.883 19.000 -0.027 0.000 1.015 139 A HN 0.474 nan 8.150 nan 0.000 0.498 140 P HA 0.259 nan 4.420 nan 0.000 0.265 140 P C 0.982 178.254 177.300 -0.046 0.000 1.193 140 P CA 1.794 64.861 63.100 -0.056 0.000 0.765 140 P CB 0.542 32.231 31.700 -0.017 0.000 0.823 141 G N 2.181 110.953 108.800 -0.047 0.000 2.184 141 G HA2 -0.230 3.764 3.960 0.056 0.000 0.264 141 G HA3 -0.230 3.764 3.960 0.056 0.000 0.264 141 G C 0.122 175.000 174.900 -0.038 0.000 0.975 141 G CA 0.346 45.425 45.100 -0.034 0.000 0.642 141 G HN 0.755 nan 8.290 nan 0.000 0.536 142 S N -0.186 115.481 115.700 -0.055 0.000 2.440 142 S HA 0.571 5.075 4.470 0.056 0.000 0.142 142 S C -2.330 172.226 174.600 -0.075 0.000 1.578 142 S CA -0.985 57.183 58.200 -0.052 0.000 1.260 142 S CB 2.119 65.293 63.200 -0.043 0.000 1.407 142 S HN 0.183 nan 8.310 nan 0.000 0.392 143 P HA 0.174 nan 4.420 nan 0.000 0.267 143 P C -0.154 177.109 177.300 -0.062 0.000 1.200 143 P CA 0.268 63.321 63.100 -0.079 0.000 0.772 143 P CB 0.319 31.988 31.700 -0.053 0.000 0.855 144 T N 3.409 117.921 114.554 -0.070 0.000 2.794 144 T HA 0.167 4.550 4.350 0.056 0.000 0.296 144 T C 0.207 174.902 174.700 -0.009 0.000 0.949 144 T CA -0.233 61.846 62.100 -0.034 0.000 1.101 144 T CB -0.323 68.528 68.868 -0.027 0.000 0.905 144 T HN 0.266 nan 8.240 nan 0.000 0.516 145 N N 4.142 122.847 118.700 0.009 0.000 2.422 145 N HA 0.349 5.123 4.740 0.056 0.000 0.266 145 N C -0.825 174.723 175.510 0.063 0.000 1.007 145 N CA -0.304 52.764 53.050 0.031 0.000 0.941 145 N CB 1.397 39.900 38.487 0.028 0.000 1.115 145 N HN 0.482 nan 8.380 nan 0.000 0.492 146 L N 1.328 122.611 121.223 0.101 0.000 2.325 146 L HA 0.427 4.800 4.340 0.056 0.000 0.281 146 L C 0.319 177.353 176.870 0.273 0.000 1.004 146 L CA -0.565 54.384 54.840 0.183 0.000 0.823 146 L CB 1.946 44.144 42.059 0.232 0.000 1.236 146 L HN 0.387 nan 8.230 nan 0.000 0.415 147 E N 3.226 123.553 120.200 0.213 0.000 2.155 147 E HA 0.288 4.672 4.350 0.056 0.000 0.264 147 E C -1.618 175.046 176.600 0.106 0.000 0.886 147 E CA -0.710 55.803 56.400 0.190 0.000 0.752 147 E CB 1.443 31.198 29.700 0.092 0.000 1.133 147 E HN 0.413 nan 8.360 nan 0.000 0.414 148 F N 5.947 125.837 119.950 -0.100 0.000 2.404 148 F HA 0.381 4.940 4.527 0.054 0.000 0.358 148 F C -0.465 175.217 175.800 -0.197 0.000 1.120 148 F CA -0.535 57.258 58.000 -0.345 0.000 1.144 148 F CB 0.488 38.886 39.000 -1.003 0.000 1.133 148 F HN 0.425 nan 8.300 nan 0.000 0.495 149 I N 6.038 126.246 120.570 -0.603 0.000 2.301 149 I HA 0.089 4.293 4.170 0.056 0.000 0.292 149 I C -0.200 175.700 176.117 -0.362 0.000 1.046 149 I CA -0.546 60.555 61.300 -0.332 0.000 1.282 149 I CB 0.488 38.337 38.000 -0.251 0.000 1.409 149 I HN 0.534 nan 8.210 nan 0.000 0.484 150 N N 4.480 123.160 118.700 -0.032 0.000 2.420 150 N HA 0.031 4.804 4.740 0.056 0.000 0.262 150 N C 1.106 176.623 175.510 0.011 0.000 1.144 150 N CA -0.077 53.032 53.050 0.098 0.000 0.952 150 N CB 0.983 39.560 38.487 0.151 0.000 1.081 150 N HN 0.651 nan 8.380 nan 0.000 0.480 151 T N 0.644 115.198 114.554 0.000 0.000 3.067 151 T HA 0.193 4.576 4.350 0.056 0.000 0.261 151 T C 1.331 176.037 174.700 0.009 0.000 1.110 151 T CA 0.491 62.583 62.100 -0.012 0.000 1.113 151 T CB -0.289 68.565 68.868 -0.023 0.000 0.917 151 T HN 0.677 nan 8.240 nan 0.000 0.499 152 G N 1.013 109.831 108.800 0.029 0.000 2.175 152 G HA2 -0.192 3.802 3.960 0.056 0.000 0.244 152 G HA3 -0.192 3.802 3.960 0.056 0.000 0.244 152 G C 0.201 175.112 174.900 0.019 0.000 0.982 152 G CA 0.309 45.423 45.100 0.023 0.000 0.641 152 G HN 1.489 nan 8.290 nan 0.000 0.527 153 S N -1.284 114.428 115.700 0.021 0.000 2.569 153 S HA 0.786 5.289 4.470 0.056 0.000 0.280 153 S C 1.023 175.635 174.600 0.020 0.000 1.111 153 S CA 0.702 58.910 58.200 0.014 0.000 0.887 153 S CB 1.898 65.100 63.200 0.004 0.000 1.095 153 S HN 0.508 nan 8.310 nan 0.000 0.476 154 S N 1.324 117.031 115.700 0.011 0.000 2.368 154 S HA -0.097 4.407 4.470 0.056 0.000 0.225 154 S C 1.771 176.376 174.600 0.007 0.000 1.030 154 S CA 1.457 59.663 58.200 0.011 0.000 0.999 154 S CB -0.503 62.696 63.200 -0.002 0.000 0.844 154 S HN 0.824 nan 8.310 nan 0.000 0.459 155 K N 1.154 121.551 120.400 -0.005 0.000 2.002 155 K HA -0.104 4.249 4.320 0.056 0.000 0.209 155 K C 2.259 178.853 176.600 -0.011 0.000 1.048 155 K CA 1.495 57.772 56.287 -0.017 0.000 0.930 155 K CB -0.674 31.813 32.500 -0.023 0.000 0.714 155 K HN 0.355 nan 8.250 nan 0.000 0.438 156 G N 0.767 109.565 108.800 -0.004 0.000 2.418 156 G HA2 -0.246 3.747 3.960 0.056 0.000 0.217 156 G HA3 -0.246 3.747 3.960 0.056 0.000 0.217 156 G C 1.275 176.177 174.900 0.003 0.000 1.158 156 G CA 0.788 45.884 45.100 -0.007 0.000 0.771 156 G HN 0.315 nan 8.290 nan 0.000 0.545 157 N N -0.150 118.578 118.700 0.046 0.000 2.309 157 N HA -0.100 4.674 4.740 0.056 0.000 0.182 157 N C 2.036 177.634 175.510 0.146 0.000 1.018 157 N CA 1.009 54.142 53.050 0.139 0.000 0.876 157 N CB -0.615 38.009 38.487 0.229 0.000 0.972 157 N HN 0.363 nan 8.380 nan 0.000 0.434 158 c N 0.673 119.315 118.600 0.071 0.000 2.425 158 c HA 0.105 4.709 4.570 0.056 0.000 0.277 158 c C 2.655 176.775 174.090 0.050 0.000 1.280 158 c CA 1.148 57.506 56.329 0.049 0.000 1.744 158 c CB -1.155 41.349 42.510 -0.010 0.000 1.989 158 c HN 0.443 nan 8.230 nan 0.000 0.491 159 A N 0.808 123.642 122.820 0.023 0.000 1.898 159 A HA 0.030 4.383 4.320 0.056 0.000 0.216 159 A C 2.090 179.721 177.584 0.079 0.000 1.181 159 A CA 1.691 53.750 52.037 0.037 0.000 0.620 159 A CB -0.542 18.464 19.000 0.011 0.000 0.819 159 A HN 0.550 nan 8.150 nan 0.000 0.442 160 I N 0.219 120.786 120.570 -0.005 0.000 2.226 160 I HA -0.222 3.982 4.170 0.056 0.000 0.245 160 I C 2.365 178.483 176.117 0.002 0.000 1.100 160 I CA 1.885 63.108 61.300 -0.128 0.000 1.374 160 I CB -1.186 36.514 38.000 -0.500 0.000 1.057 160 I HN 0.428 nan 8.210 nan 0.000 0.413 161 K N 1.065 121.567 120.400 0.169 0.000 2.097 161 K HA -0.129 4.224 4.320 0.056 0.000 0.205 161 K C 2.208 178.932 176.600 0.206 0.000 1.050 161 K CA 1.401 57.852 56.287 0.273 0.000 0.938 161 K CB 0.051 32.709 32.500 0.262 0.000 0.718 161 K HN 0.242 nan 8.250 nan 0.000 0.442 162 A N 1.383 124.334 122.820 0.219 0.000 1.902 162 A HA -0.141 4.213 4.320 0.056 0.000 0.217 162 A C 2.105 179.889 177.584 0.332 0.000 1.181 162 A CA 1.248 53.467 52.037 0.303 0.000 0.623 162 A CB -0.565 18.654 19.000 0.365 0.000 0.818 162 A HN 0.314 nan 8.150 nan 0.000 0.443 163 L N -1.499 119.915 121.223 0.318 0.000 2.093 163 L HA -0.145 4.228 4.340 0.056 0.000 0.208 163 L C 2.796 179.720 176.870 0.089 0.000 1.085 163 L CA 1.612 56.557 54.840 0.175 0.000 0.755 163 L CB -0.318 41.813 42.059 0.120 0.000 0.904 163 L HN 0.555 nan 8.230 nan 0.000 0.435 164 M N -0.727 118.940 119.600 0.112 0.000 2.175 164 M HA -0.235 4.279 4.480 0.056 0.000 0.264 164 M C 2.247 178.613 176.300 0.109 0.000 1.063 164 M CA 1.660 57.032 55.300 0.120 0.000 1.119 164 M CB 0.032 32.747 32.600 0.191 0.000 1.377 164 M HN 0.234 nan 8.290 nan 0.000 0.415 165 Q N -0.052 119.812 119.800 0.107 0.000 2.124 165 Q HA -0.202 4.172 4.340 0.056 0.000 0.202 165 Q C 2.019 178.034 176.000 0.026 0.000 0.977 165 Q CA 1.449 57.291 55.803 0.065 0.000 0.850 165 Q CB -0.311 28.460 28.738 0.055 0.000 0.901 165 Q HN 0.453 nan 8.270 nan 0.000 0.429 166 L N 0.825 122.060 121.223 0.019 0.000 1.976 166 L HA -0.184 4.189 4.340 0.056 0.000 0.209 166 L C 2.483 179.354 176.870 0.001 0.000 1.071 166 L CA 2.533 57.360 54.840 -0.022 0.000 0.746 166 L CB -1.001 41.020 42.059 -0.063 0.000 0.890 166 L HN 0.345 nan 8.230 nan 0.000 0.432 167 T N -4.375 110.187 114.554 0.013 0.000 2.915 167 T HA -0.153 4.231 4.350 0.056 0.000 0.269 167 T C 1.730 176.455 174.700 0.042 0.000 1.071 167 T CA 1.441 63.555 62.100 0.024 0.000 1.132 167 T CB -1.282 67.600 68.868 0.024 0.000 0.878 167 T HN 0.580 nan 8.240 nan 0.000 0.479 168 T N -0.461 114.125 114.554 0.053 0.000 2.942 168 T HA 0.104 4.488 4.350 0.056 0.000 0.265 168 T C 1.892 176.624 174.700 0.054 0.000 1.062 168 T CA 0.954 63.091 62.100 0.062 0.000 1.139 168 T CB -0.331 68.581 68.868 0.072 0.000 0.883 168 T HN 0.324 nan 8.240 nan 0.000 0.468 169 K N 1.951 122.373 120.400 0.037 0.000 2.362 169 K HA 0.304 4.658 4.320 0.056 0.000 0.200 169 K C 2.255 178.878 176.600 0.039 0.000 1.046 169 K CA 0.944 57.248 56.287 0.029 0.000 0.952 169 K CB -0.916 31.587 32.500 0.006 0.000 0.753 169 K HN 0.434 nan 8.250 nan 0.000 0.466 170 A N -0.036 122.810 122.820 0.044 0.000 1.933 170 A HA -0.174 4.179 4.320 0.056 0.000 0.218 170 A C 2.165 179.786 177.584 0.061 0.000 1.175 170 A CA 2.276 54.341 52.037 0.047 0.000 0.628 170 A CB -1.262 17.759 19.000 0.036 0.000 0.814 170 A HN 0.584 nan 8.150 nan 0.000 0.444 171 T N -2.157 112.449 114.554 0.086 0.000 2.951 171 T HA 0.019 4.403 4.350 0.056 0.000 0.268 171 T C 1.132 175.933 174.700 0.168 0.000 1.073 171 T CA 1.391 63.584 62.100 0.155 0.000 1.134 171 T CB -1.050 67.923 68.868 0.175 0.000 0.884 171 T HN 0.630 nan 8.240 nan 0.000 0.479 172 T N 0.000 114.606 114.554 0.087 0.000 3.816 172 T HA 0.000 4.384 4.350 0.056 0.000 0.228 172 T CA 0.000 62.109 62.100 0.016 0.000 1.349 172 T CB 0.000 68.884 68.868 0.026 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658