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 1atk_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.644 177.584 0.100 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.066 19.000 0.111 0.000 0.831 2 P HA 0.198 nan 4.420 nan 0.000 0.269 2 P C -0.262 177.116 177.300 0.130 0.000 1.217 2 P CA 0.065 63.196 63.100 0.051 0.000 0.783 2 P CB 0.649 32.326 31.700 -0.039 0.000 0.898 3 D N -0.631 119.802 120.400 0.056 0.000 2.178 3 D HA -0.028 4.612 4.640 0.000 0.000 0.202 3 D C 0.202 176.558 176.300 0.093 0.000 0.974 3 D CA 1.334 55.379 54.000 0.076 0.000 0.841 3 D CB 0.115 40.916 40.800 0.001 0.000 0.953 3 D HN 0.302 nan 8.370 nan 0.000 0.478 4 S N -1.108 114.531 115.700 -0.100 0.000 2.546 4 S HA 0.604 5.074 4.470 0.000 0.000 0.274 4 S C -1.111 173.183 174.600 -0.510 0.000 1.121 4 S CA -0.788 57.214 58.200 -0.331 0.000 0.887 4 S CB 3.228 66.305 63.200 -0.205 0.000 1.094 4 S HN -0.114 nan 8.310 nan 0.000 0.474 5 V N 2.010 121.471 119.914 -0.755 0.000 2.789 5 V HA 0.523 4.643 4.120 0.000 0.000 0.300 5 V C -2.127 173.660 176.094 -0.511 0.000 1.184 5 V CA -0.492 61.419 62.300 -0.647 0.000 0.930 5 V CB 2.111 33.507 31.823 -0.711 0.000 1.041 5 V HN 0.958 nan 8.190 nan 0.000 0.430 6 D N 4.597 124.752 120.400 -0.409 0.000 2.440 6 D HA 0.331 4.972 4.640 0.000 0.000 0.252 6 D C 0.200 176.336 176.300 -0.274 0.000 1.180 6 D CA -0.227 53.635 54.000 -0.230 0.000 0.894 6 D CB 1.191 41.901 40.800 -0.150 0.000 1.111 6 D HN 0.502 nan 8.370 nan 0.000 0.544 7 Y N 2.184 122.416 120.300 -0.113 0.000 2.483 7 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 7 Y C 2.286 178.172 175.900 -0.024 0.000 1.143 7 Y CA 0.838 58.852 58.100 -0.143 0.000 1.289 7 Y CB 0.128 38.511 38.460 -0.129 0.000 0.983 7 Y HN 0.311 nan 8.280 nan 0.000 0.556 8 R N 0.297 120.859 120.500 0.105 0.000 2.073 8 R HA -0.168 4.172 4.340 0.000 0.000 0.234 8 R C 1.952 178.277 176.300 0.042 0.000 1.134 8 R CA 1.610 57.760 56.100 0.082 0.000 0.952 8 R CB -0.256 30.036 30.300 -0.014 0.000 0.850 8 R HN 0.277 nan 8.270 nan 0.000 0.433 9 K N 0.508 120.892 120.400 -0.027 0.000 2.360 9 K HA -0.098 4.222 4.320 0.000 0.000 0.201 9 K C 1.596 178.185 176.600 -0.018 0.000 1.046 9 K CA 0.958 57.221 56.287 -0.040 0.000 0.945 9 K CB 0.124 32.572 32.500 -0.086 0.000 0.750 9 K HN 0.144 nan 8.250 nan 0.000 0.464 10 K N -0.573 119.823 120.400 -0.007 0.000 2.379 10 K HA 0.049 4.369 4.320 0.000 0.000 0.194 10 K C 0.686 177.454 176.600 0.281 0.000 1.031 10 K CA 0.591 56.914 56.287 0.060 0.000 1.037 10 K CB 0.789 33.197 32.500 -0.154 0.000 0.824 10 K HN 0.274 nan 8.250 nan 0.000 0.516 11 G N 1.448 110.401 108.800 0.255 0.000 2.212 11 G HA2 -0.249 3.711 3.960 0.000 0.000 0.255 11 G HA3 -0.249 3.711 3.960 0.000 0.000 0.255 11 G C 0.048 175.149 174.900 0.336 0.000 1.062 11 G CA -0.083 45.163 45.100 0.243 0.000 0.815 11 G HN 0.270 nan 8.290 nan 0.000 0.497 12 Y N -0.962 119.413 120.300 0.125 0.000 2.449 12 Y HA 0.402 4.952 4.550 0.000 0.000 0.254 12 Y C 1.355 177.312 175.900 0.096 0.000 1.140 12 Y CA -0.369 57.798 58.100 0.113 0.000 1.272 12 Y CB 0.825 39.375 38.460 0.151 0.000 1.114 12 Y HN 0.233 nan 8.280 nan 0.000 0.525 13 V N 1.029 121.102 119.914 0.264 0.000 2.459 13 V HA 0.349 4.469 4.120 0.000 0.000 0.295 13 V C 0.353 176.542 176.094 0.160 0.000 1.029 13 V CA -1.118 61.307 62.300 0.209 0.000 0.874 13 V CB 1.303 33.282 31.823 0.259 0.000 0.985 13 V HN 0.229 nan 8.190 nan 0.000 0.438 14 T N 3.214 117.843 114.554 0.125 0.000 2.849 14 T HA 0.481 4.832 4.350 0.000 0.000 0.284 14 T C -2.206 172.567 174.700 0.122 0.000 1.004 14 T CA -1.606 60.553 62.100 0.099 0.000 1.021 14 T CB 1.303 70.209 68.868 0.064 0.000 1.013 14 T HN 0.564 nan 8.240 nan 0.000 0.527 15 P HA 0.118 nan 4.420 nan 0.000 0.269 15 P C -0.175 177.185 177.300 0.100 0.000 1.217 15 P CA -0.440 62.732 63.100 0.119 0.000 0.783 15 P CB 0.319 32.075 31.700 0.093 0.000 0.898 16 V N 3.315 123.289 119.914 0.100 0.000 2.585 16 V HA 0.010 4.131 4.120 0.000 0.000 0.296 16 V C 1.134 177.247 176.094 0.031 0.000 1.035 16 V CA 0.490 62.807 62.300 0.028 0.000 1.084 16 V CB -0.286 31.543 31.823 0.010 0.000 0.953 16 V HN 0.518 nan 8.190 nan 0.000 0.483 17 K N 3.417 123.822 120.400 0.007 0.000 2.168 17 K HA 0.448 4.768 4.320 0.000 0.000 0.239 17 K C -0.409 176.121 176.600 -0.117 0.000 0.999 17 K CA -0.933 55.362 56.287 0.014 0.000 0.900 17 K CB 1.074 33.680 32.500 0.175 0.000 1.111 17 K HN 0.521 nan 8.250 nan 0.000 0.452 18 N N 1.840 120.456 118.700 -0.140 0.000 2.483 18 N HA 0.025 4.765 4.740 0.000 0.000 0.267 18 N C 0.418 175.720 175.510 -0.347 0.000 0.998 18 N CA -0.153 52.788 53.050 -0.182 0.000 0.918 18 N CB 1.276 39.744 38.487 -0.032 0.000 1.215 18 N HN 0.532 nan 8.380 nan 0.000 0.500 19 Q N 2.416 121.852 119.800 -0.606 0.000 2.488 19 Q HA 0.149 4.489 4.340 0.000 0.000 0.211 19 Q C 0.977 176.960 176.000 -0.028 0.000 0.967 19 Q CA 0.551 55.970 55.803 -0.641 0.000 0.926 19 Q CB -0.054 28.248 28.738 -0.727 0.000 0.992 19 Q HN 0.670 nan 8.270 nan 0.000 0.506 20 G N 1.439 110.223 108.800 -0.028 0.000 2.575 20 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 20 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 20 G C -0.246 174.642 174.900 -0.020 0.000 1.264 20 G CA 0.108 45.222 45.100 0.023 0.000 0.935 20 G HN 0.351 nan 8.290 nan 0.000 0.568 21 Q N -0.062 119.735 119.800 -0.006 0.000 2.620 21 Q HA 0.369 4.709 4.340 0.000 0.000 0.333 21 Q C 0.172 176.175 176.000 0.004 0.000 1.017 21 Q CA 0.379 56.164 55.803 -0.030 0.000 0.962 21 Q CB -0.248 28.467 28.738 -0.037 0.000 1.297 21 Q HN 0.770 nan 8.270 nan 0.000 0.419 22 c N -1.231 117.397 118.600 0.046 0.000 2.482 22 c HA 0.705 5.276 4.570 0.000 0.000 0.317 22 c C 1.049 175.201 174.090 0.104 0.000 1.197 22 c CA -0.624 55.756 56.329 0.085 0.000 1.432 22 c CB 1.158 43.752 42.510 0.141 0.000 2.062 22 c HN 0.640 nan 8.230 nan 0.000 0.471 23 G N 3.998 112.863 108.800 0.109 0.000 3.197 23 G HA2 0.285 4.245 3.960 0.000 0.000 0.257 23 G HA3 0.285 4.245 3.960 0.000 0.000 0.257 23 G C 0.762 175.793 174.900 0.218 0.000 0.835 23 G CA 0.386 45.570 45.100 0.141 0.000 2.001 23 G HN 1.181 nan 8.290 nan 0.000 0.625 24 S N -0.819 114.969 115.700 0.147 0.000 2.572 24 S HA -0.055 4.416 4.470 0.000 0.000 0.228 24 S C 2.209 176.725 174.600 -0.140 0.000 0.963 24 S CA 0.174 58.356 58.200 -0.030 0.000 0.939 24 S CB -0.734 62.565 63.200 0.165 0.000 0.804 24 S HN 0.824 nan 8.310 nan 0.000 0.480 25 C N 1.593 120.898 119.300 0.008 0.000 2.398 25 C HA -0.110 4.350 4.460 0.000 0.000 0.279 25 C C 2.626 177.556 174.990 -0.100 0.000 1.250 25 C CA 0.660 59.644 59.018 -0.057 0.000 1.786 25 C CB -2.004 25.684 27.740 -0.086 0.000 2.018 25 C HN 0.884 nan 8.230 nan 0.000 0.494 26 W N 2.140 123.395 121.300 -0.075 0.000 2.402 26 W HA 0.123 4.783 4.660 0.000 0.000 0.286 26 W C 2.200 178.639 176.519 -0.133 0.000 1.221 26 W CA 1.163 58.429 57.345 -0.132 0.000 1.257 26 W CB -1.451 27.910 29.460 -0.165 0.000 1.120 26 W HN 0.479 nan 8.180 nan 0.000 0.551 27 A N 0.912 123.067 122.820 -1.108 0.000 1.897 27 A HA -0.050 4.270 4.320 0.000 0.000 0.215 27 A C 1.865 179.096 177.584 -0.588 0.000 1.181 27 A CA 1.311 52.687 52.037 -1.101 0.000 0.620 27 A CB -1.365 16.776 19.000 -1.431 0.000 0.821 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 F N -0.018 119.646 119.950 -0.476 0.000 2.234 28 F HA -0.083 4.444 4.527 0.000 0.000 0.299 28 F C 2.920 178.580 175.800 -0.233 0.000 1.087 28 F CA 1.391 59.194 58.000 -0.328 0.000 1.340 28 F CB -0.296 38.512 39.000 -0.320 0.000 1.031 28 F HN 0.263 nan 8.300 nan 0.000 0.500 29 S N -0.732 114.936 115.700 -0.054 0.000 2.355 29 S HA -0.159 4.311 4.470 0.000 0.000 0.222 29 S C 2.349 176.942 174.600 -0.011 0.000 1.031 29 S CA 1.734 59.904 58.200 -0.050 0.000 0.993 29 S CB -0.444 62.713 63.200 -0.072 0.000 0.859 29 S HN 0.285 nan 8.310 nan 0.000 0.453 30 S N 0.785 116.429 115.700 -0.094 0.000 2.356 30 S HA -0.057 4.413 4.470 0.000 0.000 0.223 30 S C 1.923 176.556 174.600 0.055 0.000 1.032 30 S CA 1.367 59.506 58.200 -0.102 0.000 1.005 30 S CB -0.599 62.377 63.200 -0.375 0.000 0.867 30 S HN 0.406 nan 8.310 nan 0.000 0.449 31 V N 1.787 121.651 119.914 -0.083 0.000 2.332 31 V HA -0.174 3.946 4.120 0.000 0.000 0.248 31 V C 2.604 178.698 176.094 0.001 0.000 1.055 31 V CA 1.975 64.232 62.300 -0.072 0.000 1.038 31 V CB -1.481 30.203 31.823 -0.232 0.000 0.651 31 V HN 0.603 nan 8.190 nan 0.000 0.450 32 G N -0.591 108.214 108.800 0.008 0.000 2.440 32 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 32 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 32 G C 1.764 176.709 174.900 0.076 0.000 1.154 32 G CA 1.080 46.205 45.100 0.042 0.000 0.767 32 G HN 0.618 nan 8.290 nan 0.000 0.552 33 A N 0.475 123.371 122.820 0.126 0.000 1.873 33 A HA 0.128 4.448 4.320 0.000 0.000 0.215 33 A C 2.442 180.093 177.584 0.111 0.000 1.186 33 A CA 1.247 53.370 52.037 0.144 0.000 0.616 33 A CB -0.430 18.726 19.000 0.260 0.000 0.823 33 A HN 0.343 nan 8.150 nan 0.000 0.442 34 L N -0.701 120.614 121.223 0.152 0.000 2.083 34 L HA -0.204 4.136 4.340 0.000 0.000 0.209 34 L C 2.579 179.477 176.870 0.047 0.000 1.083 34 L CA 1.602 56.505 54.840 0.105 0.000 0.752 34 L CB -0.484 41.662 42.059 0.144 0.000 0.899 34 L HN 0.471 nan 8.230 nan 0.000 0.433 35 E N -0.317 119.906 120.200 0.039 0.000 2.110 35 E HA -0.179 4.172 4.350 0.000 0.000 0.193 35 E C 2.189 178.780 176.600 -0.015 0.000 0.988 35 E CA 0.983 57.390 56.400 0.011 0.000 0.804 35 E CB -0.262 29.448 29.700 0.018 0.000 0.745 35 E HN 0.572 nan 8.360 nan 0.000 0.458 36 G N 0.746 109.552 108.800 0.010 0.000 2.402 36 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 36 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 36 G C 1.535 176.395 174.900 -0.067 0.000 1.162 36 G CA 0.319 45.421 45.100 0.003 0.000 0.777 36 G HN 0.076 nan 8.290 nan 0.000 0.539 37 Q N -0.280 119.500 119.800 -0.032 0.000 2.123 37 Q HA 0.061 4.401 4.340 0.000 0.000 0.199 37 Q C 2.538 178.500 176.000 -0.063 0.000 0.966 37 Q CA 0.452 56.235 55.803 -0.034 0.000 0.845 37 Q CB -0.627 28.112 28.738 0.001 0.000 0.907 37 Q HN 0.449 nan 8.270 nan 0.000 0.439 38 L N 1.469 122.658 121.223 -0.056 0.000 2.042 38 L HA -0.203 4.137 4.340 0.000 0.000 0.210 38 L C 2.237 179.041 176.870 -0.111 0.000 1.076 38 L CA 1.898 56.704 54.840 -0.056 0.000 0.749 38 L CB -0.501 41.538 42.059 -0.033 0.000 0.893 38 L HN 0.014 nan 8.230 nan 0.000 0.432 39 K N 0.108 120.389 120.400 -0.198 0.000 2.002 39 K HA -0.218 4.102 4.320 0.000 0.000 0.209 39 K C 2.269 178.644 176.600 -0.375 0.000 1.048 39 K CA 1.901 57.985 56.287 -0.338 0.000 0.930 39 K CB -0.365 31.787 32.500 -0.580 0.000 0.714 39 K HN 0.259 nan 8.250 nan 0.000 0.438 40 K N 0.147 120.314 120.400 -0.389 0.000 2.103 40 K HA -0.191 4.129 4.320 0.000 0.000 0.207 40 K C 2.107 178.673 176.600 -0.056 0.000 1.048 40 K CA 1.813 58.010 56.287 -0.150 0.000 0.930 40 K CB -0.073 32.443 32.500 0.025 0.000 0.716 40 K HN 0.104 nan 8.250 nan 0.000 0.444 41 K N -0.697 119.668 120.400 -0.059 0.000 2.067 41 K HA -0.056 4.264 4.320 0.000 0.000 0.203 41 K C 1.815 178.399 176.600 -0.026 0.000 1.048 41 K CA 1.633 57.905 56.287 -0.026 0.000 0.954 41 K CB 0.205 32.695 32.500 -0.016 0.000 0.737 41 K HN 0.246 nan 8.250 nan 0.000 0.444 42 T N -4.168 110.362 114.554 -0.041 0.000 3.014 42 T HA 0.235 4.585 4.350 0.000 0.000 0.250 42 T C 1.298 175.978 174.700 -0.034 0.000 1.060 42 T CA 0.507 62.589 62.100 -0.029 0.000 1.040 42 T CB 0.724 69.578 68.868 -0.023 0.000 0.971 42 T HN 0.347 nan 8.240 nan 0.000 0.497 43 G N 1.347 110.110 108.800 -0.061 0.000 2.176 43 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 43 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 43 G C -0.114 174.753 174.900 -0.056 0.000 0.979 43 G CA 0.160 45.227 45.100 -0.056 0.000 0.641 43 G HN 0.690 nan 8.290 nan 0.000 0.530 44 K N -0.484 119.881 120.400 -0.058 0.000 2.164 44 K HA 0.739 5.059 4.320 0.000 0.000 0.258 44 K C -0.817 175.749 176.600 -0.057 0.000 0.951 44 K CA -1.008 55.255 56.287 -0.041 0.000 0.844 44 K CB 2.298 34.785 32.500 -0.022 0.000 1.099 44 K HN 0.113 nan 8.250 nan 0.000 0.435 45 L N 4.738 125.939 121.223 -0.036 0.000 2.318 45 L HA 0.445 4.785 4.340 0.000 0.000 0.277 45 L C -1.638 175.230 176.870 -0.004 0.000 1.008 45 L CA -0.208 54.614 54.840 -0.029 0.000 0.846 45 L CB 0.422 42.474 42.059 -0.012 0.000 1.220 45 L HN 0.531 nan 8.230 nan 0.000 0.423 46 L N 3.316 124.537 121.223 -0.003 0.000 2.301 46 L HA 0.601 4.941 4.340 0.000 0.000 0.264 46 L C -0.350 176.525 176.870 0.009 0.000 1.016 46 L CA -1.087 53.758 54.840 0.007 0.000 0.821 46 L CB 1.684 43.748 42.059 0.008 0.000 1.346 46 L HN 0.409 nan 8.230 nan 0.000 0.429 47 N N 1.886 120.593 118.700 0.011 0.000 2.408 47 N HA 0.442 5.182 4.740 0.000 0.000 0.257 47 N C -0.676 174.829 175.510 -0.008 0.000 1.064 47 N CA -0.075 52.976 53.050 0.001 0.000 0.952 47 N CB 0.769 39.261 38.487 0.007 0.000 1.093 47 N HN 0.384 nan 8.380 nan 0.000 0.490 48 L N 0.286 121.493 121.223 -0.027 0.000 2.421 48 L HA 0.306 4.646 4.340 0.000 0.000 0.263 48 L C 1.041 177.856 176.870 -0.090 0.000 1.122 48 L CA -0.590 54.231 54.840 -0.031 0.000 0.804 48 L CB 0.883 42.931 42.059 -0.018 0.000 1.150 48 L HN 0.369 nan 8.230 nan 0.000 0.457 49 S N 2.489 118.143 115.700 -0.078 0.000 2.400 49 S HA 0.255 4.725 4.470 0.000 0.000 0.295 49 S C -1.373 173.052 174.600 -0.292 0.000 1.113 49 S CA -1.494 56.617 58.200 -0.148 0.000 1.064 49 S CB 0.623 63.778 63.200 -0.075 0.000 0.990 49 S HN 0.389 nan 8.310 nan 0.000 0.502 50 P HA -0.094 nan 4.420 nan 0.000 0.222 50 P C 1.203 178.231 177.300 -0.453 0.000 1.153 50 P CA 0.639 63.358 63.100 -0.635 0.000 0.798 50 P CB 0.287 31.220 31.700 -1.280 0.000 0.796 51 Q N 1.154 120.791 119.800 -0.272 0.000 2.124 51 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 51 Q C 2.216 177.867 176.000 -0.580 0.000 0.977 51 Q CA 1.837 57.491 55.803 -0.249 0.000 0.850 51 Q CB -1.221 27.453 28.738 -0.107 0.000 0.901 51 Q HN 0.260 nan 8.270 nan 0.000 0.429 52 N N -1.317 116.841 118.700 -0.903 0.000 2.061 52 N HA -0.201 4.540 4.740 0.000 0.000 0.193 52 N C 1.264 176.497 175.510 -0.462 0.000 1.030 52 N CA 1.132 53.612 53.050 -0.950 0.000 0.856 52 N CB -0.017 38.187 38.487 -0.472 0.000 1.023 52 N HN 0.174 nan 8.380 nan 0.000 0.424 53 L N 0.803 121.797 121.223 -0.381 0.000 1.976 53 L HA -0.133 4.208 4.340 0.000 0.000 0.209 53 L C 2.461 179.250 176.870 -0.135 0.000 1.071 53 L CA 1.073 55.728 54.840 -0.309 0.000 0.746 53 L CB -1.194 40.650 42.059 -0.358 0.000 0.890 53 L HN 0.072 nan 8.230 nan 0.000 0.432 54 V N 0.181 119.981 119.914 -0.191 0.000 2.250 54 V HA -0.374 3.746 4.120 0.000 0.000 0.253 54 V C 2.207 178.328 176.094 0.044 0.000 1.065 54 V CA 2.219 64.542 62.300 0.038 0.000 1.039 54 V CB -0.665 31.136 31.823 -0.037 0.000 0.647 54 V HN 0.454 nan 8.190 nan 0.000 0.446 55 D N -1.150 119.217 120.400 -0.056 0.000 2.183 55 D HA -0.080 4.560 4.640 0.000 0.000 0.203 55 D C 1.886 178.163 176.300 -0.038 0.000 0.969 55 D CA 1.526 55.521 54.000 -0.008 0.000 0.842 55 D CB -0.202 40.642 40.800 0.074 0.000 0.957 55 D HN 0.534 nan 8.370 nan 0.000 0.484 56 c N 0.097 118.597 118.600 -0.166 0.000 2.865 56 c HA 0.201 4.771 4.570 0.000 0.000 0.280 56 c C 1.013 174.873 174.090 -0.383 0.000 1.255 56 c CA -0.467 55.701 56.329 -0.269 0.000 1.705 56 c CB 0.169 42.462 42.510 -0.362 0.000 2.080 56 c HN -0.040 nan 8.230 nan 0.000 0.591 57 V N 3.337 123.041 119.914 -0.349 0.000 2.313 57 V HA 0.094 4.214 4.120 0.000 0.000 0.252 57 V C 1.416 177.427 176.094 -0.139 0.000 1.112 57 V CA 0.699 62.854 62.300 -0.242 0.000 0.984 57 V CB -0.035 31.691 31.823 -0.162 0.000 1.157 57 V HN 0.663 nan 8.190 nan 0.000 0.493 58 S N 2.599 118.250 115.700 -0.082 0.000 2.474 58 S HA -0.155 4.315 4.470 0.000 0.000 0.235 58 S C 1.400 175.950 174.600 -0.083 0.000 0.997 58 S CA 0.786 58.949 58.200 -0.062 0.000 0.949 58 S CB -0.124 63.062 63.200 -0.022 0.000 0.766 58 S HN 0.716 nan 8.310 nan 0.000 0.517 59 E N 1.721 121.864 120.200 -0.095 0.000 2.285 59 E HA 0.184 4.534 4.350 0.000 0.000 0.194 59 E C 0.510 176.995 176.600 -0.192 0.000 0.997 59 E CA 0.329 56.666 56.400 -0.105 0.000 0.845 59 E CB -0.147 29.509 29.700 -0.074 0.000 0.782 59 E HN 0.702 nan 8.360 nan 0.000 0.491 60 N N 0.017 118.535 118.700 -0.304 0.000 2.502 60 N HA 0.170 4.910 4.740 0.000 0.000 0.280 60 N C -0.643 174.657 175.510 -0.349 0.000 1.223 60 N CA -0.587 52.151 53.050 -0.520 0.000 0.966 60 N CB 0.929 38.745 38.487 -1.119 0.000 1.203 60 N HN -0.126 nan 8.380 nan 0.000 0.565 61 D N 0.458 120.644 120.400 -0.358 0.000 2.772 61 D HA 0.177 4.817 4.640 0.000 0.000 0.272 61 D C 1.177 177.467 176.300 -0.016 0.000 1.314 61 D CA -0.030 53.878 54.000 -0.154 0.000 0.835 61 D CB 0.198 40.914 40.800 -0.141 0.000 1.080 61 D HN 0.820 nan 8.370 nan 0.000 0.482 62 G N 1.215 110.078 108.800 0.104 0.000 2.660 62 G HA2 -0.434 3.526 3.960 0.000 0.000 0.321 62 G HA3 -0.434 3.526 3.960 0.000 0.000 0.321 62 G C 1.356 176.450 174.900 0.323 0.000 1.246 62 G CA 0.641 45.905 45.100 0.274 0.000 1.000 62 G HN 0.451 nan 8.290 nan 0.000 0.550 63 c N 1.982 120.687 118.600 0.175 0.000 2.539 63 c HA 0.402 4.973 4.570 0.000 0.000 0.271 63 c C 2.710 176.867 174.090 0.112 0.000 1.412 63 c CA 0.918 57.337 56.329 0.150 0.000 1.729 63 c CB -1.255 41.303 42.510 0.080 0.000 1.739 63 c HN 1.027 nan 8.230 nan 0.000 0.570 64 G N -0.324 108.522 108.800 0.078 0.000 3.042 64 G HA2 0.469 4.429 3.960 0.000 0.000 0.212 64 G HA3 0.469 4.429 3.960 0.000 0.000 0.212 64 G C 0.662 175.551 174.900 -0.018 0.000 1.166 64 G CA 0.854 45.964 45.100 0.016 0.000 0.767 64 G HN 0.859 nan 8.290 nan 0.000 0.546 65 G N -2.298 106.514 108.800 0.020 0.000 2.515 65 G HA2 0.514 4.474 3.960 0.000 0.000 0.686 65 G HA3 0.514 4.474 3.960 0.000 0.000 0.686 65 G C -0.143 174.433 174.900 -0.541 0.000 1.274 65 G CA -0.326 44.707 45.100 -0.110 0.000 0.874 65 G HN 1.533 nan 8.290 nan 0.000 0.631 66 G N -1.298 106.996 108.800 -0.844 0.000 2.341 66 G HA2 0.700 4.661 3.960 0.000 0.000 0.299 66 G HA3 0.700 4.661 3.960 0.000 0.000 0.299 66 G C -2.030 172.277 174.900 -0.989 0.000 1.274 66 G CA -0.404 43.953 45.100 -1.237 0.000 0.853 66 G HN 1.249 nan 8.290 nan 0.000 0.493 67 Y N -0.472 119.497 120.300 -0.552 0.000 2.499 67 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 67 Y C 1.437 177.207 175.900 -0.216 0.000 0.987 67 Y CA -0.858 57.080 58.100 -0.269 0.000 1.044 67 Y CB 2.287 40.602 38.460 -0.241 0.000 1.245 67 Y HN 0.413 nan 8.280 nan 0.000 0.461 68 M N -0.032 119.577 119.600 0.015 0.000 2.159 68 M HA -0.135 4.345 4.480 0.000 0.000 0.263 68 M C 2.021 177.980 176.300 -0.568 0.000 1.063 68 M CA 2.092 57.217 55.300 -0.291 0.000 1.110 68 M CB -0.908 31.567 32.600 -0.208 0.000 1.374 68 M HN 0.840 nan 8.290 nan 0.000 0.411 69 T N -1.673 112.689 114.554 -0.321 0.000 2.788 69 T HA -0.139 4.212 4.350 0.000 0.000 0.268 69 T C 1.645 176.126 174.700 -0.366 0.000 1.044 69 T CA 1.938 63.718 62.100 -0.533 0.000 1.139 69 T CB -0.994 67.487 68.868 -0.644 0.000 0.867 69 T HN 0.509 nan 8.240 nan 0.000 0.454 70 N N 1.776 120.353 118.700 -0.205 0.000 2.188 70 N HA 0.084 4.824 4.740 0.000 0.000 0.184 70 N C 2.342 177.823 175.510 -0.048 0.000 1.018 70 N CA 0.856 53.843 53.050 -0.104 0.000 0.858 70 N CB -0.339 38.072 38.487 -0.127 0.000 0.989 70 N HN 0.528 nan 8.380 nan 0.000 0.426 71 A N 0.941 123.695 122.820 -0.110 0.000 1.902 71 A HA -0.134 4.186 4.320 0.000 0.000 0.217 71 A C 1.662 179.262 177.584 0.027 0.000 1.181 71 A CA 1.255 53.286 52.037 -0.010 0.000 0.623 71 A CB -0.785 18.189 19.000 -0.043 0.000 0.818 71 A HN 0.190 nan 8.150 nan 0.000 0.443 72 F N 0.001 119.990 119.950 0.065 0.000 2.186 72 F HA -0.131 4.396 4.527 0.000 0.000 0.299 72 F C 2.657 178.517 175.800 0.101 0.000 1.090 72 F CA 1.345 59.387 58.000 0.070 0.000 1.307 72 F CB -0.949 38.073 39.000 0.036 0.000 1.019 72 F HN 0.291 nan 8.300 nan 0.000 0.489 73 Q N -1.078 118.886 119.800 0.273 0.000 2.050 73 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 73 Q C 2.180 178.250 176.000 0.117 0.000 0.980 73 Q CA 1.880 57.805 55.803 0.204 0.000 0.840 73 Q CB -0.615 28.231 28.738 0.179 0.000 0.898 73 Q HN 0.556 nan 8.270 nan 0.000 0.424 74 Y N 0.657 120.982 120.300 0.042 0.000 2.128 74 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 74 Y C 1.958 177.853 175.900 -0.009 0.000 1.154 74 Y CA 1.475 59.577 58.100 0.003 0.000 1.149 74 Y CB -0.419 38.038 38.460 -0.005 0.000 0.976 74 Y HN -0.145 nan 8.280 nan 0.000 0.505 75 V N 1.228 121.041 119.914 -0.169 0.000 2.407 75 V HA -0.321 3.799 4.120 0.000 0.000 0.248 75 V C 2.495 178.472 176.094 -0.195 0.000 1.055 75 V CA 2.270 64.429 62.300 -0.236 0.000 1.049 75 V CB -0.816 31.051 31.823 0.074 0.000 0.662 75 V HN 0.569 nan 8.190 nan 0.000 0.455 76 Q N 0.089 119.846 119.800 -0.071 0.000 2.046 76 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 76 Q C 2.320 178.258 176.000 -0.103 0.000 0.975 76 Q CA 1.605 57.380 55.803 -0.046 0.000 0.836 76 Q CB 0.006 28.760 28.738 0.026 0.000 0.896 76 Q HN 0.608 nan 8.270 nan 0.000 0.428 77 K N 0.206 120.527 120.400 -0.132 0.000 2.062 77 K HA -0.109 4.211 4.320 0.000 0.000 0.205 77 K C 1.899 178.372 176.600 -0.213 0.000 1.051 77 K CA 1.242 57.450 56.287 -0.132 0.000 0.941 77 K CB -0.194 32.253 32.500 -0.090 0.000 0.719 77 K HN 0.148 nan 8.250 nan 0.000 0.440 78 N N 1.216 119.669 118.700 -0.412 0.000 2.289 78 N HA -0.139 4.602 4.740 0.000 0.000 0.184 78 N C -0.416 174.891 175.510 -0.338 0.000 1.016 78 N CA 0.777 53.513 53.050 -0.523 0.000 0.872 78 N CB 0.103 37.937 38.487 -1.089 0.000 0.973 78 N HN 0.073 nan 8.380 nan 0.000 0.433 79 R N -1.962 118.388 120.500 -0.250 0.000 3.527 79 R HA -0.101 4.239 4.340 0.000 0.000 0.288 79 R C -0.182 176.071 176.300 -0.079 0.000 1.146 79 R CA 0.373 56.400 56.100 -0.121 0.000 0.778 79 R CB -2.167 28.094 30.300 -0.065 0.000 1.289 79 R HN 0.433 nan 8.270 nan 0.000 0.454 80 G N -0.165 108.558 108.800 -0.129 0.000 2.352 80 G HA2 0.369 4.329 3.960 0.000 0.000 0.305 80 G HA3 0.369 4.329 3.960 0.000 0.000 0.305 80 G C -1.451 173.450 174.900 0.002 0.000 1.537 80 G CA -0.505 44.597 45.100 0.004 0.000 0.959 80 G HN 0.151 nan 8.290 nan 0.000 0.668 81 I N 0.612 121.283 120.570 0.169 0.000 2.619 81 I HA 0.472 4.642 4.170 0.000 0.000 0.292 81 I C -0.955 175.339 176.117 0.295 0.000 1.100 81 I CA -0.990 60.461 61.300 0.252 0.000 1.043 81 I CB 1.877 39.971 38.000 0.156 0.000 1.239 81 I HN 0.498 nan 8.210 nan 0.000 0.420 82 D N 4.430 125.051 120.400 0.368 0.000 2.371 82 D HA 0.208 4.848 4.640 0.000 0.000 0.242 82 D C 0.067 176.450 176.300 0.139 0.000 1.218 82 D CA 0.147 54.286 54.000 0.232 0.000 0.945 82 D CB 1.329 42.292 40.800 0.272 0.000 1.137 82 D HN 0.601 nan 8.370 nan 0.000 0.464 83 S N -0.165 115.595 115.700 0.099 0.000 2.645 83 S HA 0.094 4.564 4.470 0.000 0.000 0.266 83 S C 1.107 175.751 174.600 0.074 0.000 1.258 83 S CA -0.516 57.722 58.200 0.064 0.000 0.990 83 S CB 1.633 64.861 63.200 0.046 0.000 0.967 83 S HN 0.408 nan 8.310 nan 0.000 0.556 84 E N 0.769 120.995 120.200 0.044 0.000 2.118 84 E HA -0.184 4.167 4.350 0.000 0.000 0.195 84 E C 1.168 177.815 176.600 0.079 0.000 0.992 84 E CA 2.008 58.439 56.400 0.051 0.000 0.804 84 E CB -0.494 29.222 29.700 0.026 0.000 0.741 84 E HN 0.702 nan 8.360 nan 0.000 0.458 85 D N -0.244 120.192 120.400 0.059 0.000 2.117 85 D HA -0.092 4.549 4.640 0.000 0.000 0.198 85 D C 1.605 177.934 176.300 0.048 0.000 0.982 85 D CA 1.568 55.597 54.000 0.049 0.000 0.828 85 D CB -0.343 40.476 40.800 0.032 0.000 0.967 85 D HN 0.343 nan 8.370 nan 0.000 0.464 86 A N -0.947 121.906 122.820 0.055 0.000 2.167 86 A HA -0.089 4.232 4.320 0.000 0.000 0.214 86 A C 0.231 177.858 177.584 0.073 0.000 1.151 86 A CA 0.543 52.599 52.037 0.031 0.000 0.735 86 A CB -0.044 18.966 19.000 0.018 0.000 0.802 86 A HN 0.231 nan 8.150 nan 0.000 0.467 87 Y N -0.688 119.612 120.300 0.001 0.000 2.583 87 Y HA 0.324 4.874 4.550 0.000 0.000 0.303 87 Y C -3.081 172.833 175.900 0.022 0.000 1.108 87 Y CA -3.277 54.829 58.100 0.011 0.000 1.252 87 Y CB 0.633 39.109 38.460 0.027 0.000 1.114 87 Y HN 0.023 nan 8.280 nan 0.000 0.594 88 P HA -0.055 nan 4.420 nan 0.000 0.266 88 P C -0.876 176.550 177.300 0.209 0.000 1.193 88 P CA 0.483 63.691 63.100 0.180 0.000 0.770 88 P CB 0.411 32.178 31.700 0.112 0.000 0.836 89 Y N 3.519 123.851 120.300 0.052 0.000 2.393 89 Y HA 0.237 4.787 4.550 0.000 0.000 0.338 89 Y C 1.167 177.103 175.900 0.060 0.000 1.029 89 Y CA -0.010 58.110 58.100 0.034 0.000 1.239 89 Y CB 0.539 39.018 38.460 0.032 0.000 1.170 89 Y HN 0.195 nan 8.280 nan 0.000 0.515 90 V N 2.481 122.149 119.914 -0.410 0.000 3.621 90 V HA 0.370 4.491 4.120 0.000 0.000 0.263 90 V C 1.220 177.012 176.094 -0.503 0.000 1.272 90 V CA 0.599 62.715 62.300 -0.306 0.000 1.080 90 V CB -0.060 31.673 31.823 -0.150 0.000 0.816 90 V HN 1.276 nan 8.190 nan 0.000 0.451 91 G N -0.001 108.158 108.800 -1.067 0.000 2.136 91 G HA2 -0.270 3.691 3.960 0.000 0.000 0.242 91 G HA3 -0.270 3.691 3.960 0.000 0.000 0.242 91 G C -0.084 174.653 174.900 -0.272 0.000 0.989 91 G CA 0.635 45.300 45.100 -0.725 0.000 0.682 91 G HN 0.791 nan 8.290 nan 0.000 0.522 92 Q N -0.429 119.230 119.800 -0.235 0.000 2.389 92 Q HA 0.552 4.892 4.340 0.000 0.000 0.277 92 Q C -0.447 175.509 176.000 -0.074 0.000 1.082 92 Q CA -0.701 55.039 55.803 -0.104 0.000 0.810 92 Q CB 1.459 30.149 28.738 -0.079 0.000 1.374 92 Q HN 0.438 nan 8.270 nan 0.000 0.422 93 E N 1.642 121.827 120.200 -0.026 0.000 2.316 93 E HA 0.201 4.551 4.350 0.000 0.000 0.275 93 E C -0.745 175.856 176.600 0.003 0.000 1.029 93 E CA 0.193 56.593 56.400 -0.000 0.000 0.871 93 E CB 0.924 30.634 29.700 0.017 0.000 1.022 93 E HN 0.351 nan 8.360 nan 0.000 0.418 94 E N 0.652 120.864 120.200 0.020 0.000 2.446 94 E HA 0.202 4.552 4.350 0.000 0.000 0.276 94 E C -1.067 175.564 176.600 0.051 0.000 0.969 94 E CA -0.833 55.586 56.400 0.031 0.000 0.800 94 E CB 1.644 31.367 29.700 0.038 0.000 1.341 94 E HN 0.524 nan 8.360 nan 0.000 0.460 95 S N -0.325 115.403 115.700 0.047 0.000 2.563 95 S HA -0.003 4.467 4.470 0.000 0.000 0.284 95 S C 0.509 175.168 174.600 0.098 0.000 1.331 95 S CA -0.803 57.430 58.200 0.056 0.000 1.047 95 S CB 0.515 63.739 63.200 0.039 0.000 0.859 95 S HN 0.659 nan 8.310 nan 0.000 0.514 96 c N 4.900 123.563 118.600 0.106 0.000 2.592 96 c HA 0.349 4.919 4.570 0.000 0.000 0.408 96 c C 0.597 174.800 174.090 0.188 0.000 1.436 96 c CA -0.167 56.266 56.329 0.174 0.000 1.595 96 c CB -1.394 41.202 42.510 0.143 0.000 2.487 96 c HN 0.946 nan 8.230 nan 0.000 0.610 97 M N 7.376 127.131 119.600 0.258 0.000 3.075 97 M HA 0.280 4.760 4.480 0.000 0.000 0.340 97 M C -0.634 175.696 176.300 0.051 0.000 1.329 97 M CA -0.466 54.863 55.300 0.047 0.000 0.778 97 M CB -0.345 32.150 32.600 -0.176 0.000 1.389 97 M HN 0.789 nan 8.290 nan 0.000 0.499 98 Y N 1.462 121.890 120.300 0.214 0.000 2.632 98 Y HA 0.296 4.847 4.550 0.000 0.000 0.329 98 Y C -0.236 175.725 175.900 0.100 0.000 1.174 98 Y CA 0.332 58.590 58.100 0.263 0.000 1.469 98 Y CB 0.316 38.953 38.460 0.296 0.000 1.242 98 Y HN 0.548 nan 8.280 nan 0.000 0.540 99 N N 8.739 127.075 118.700 -0.606 0.000 2.476 99 N HA 0.353 5.093 4.740 0.000 0.000 0.257 99 N C -2.188 172.852 175.510 -0.783 0.000 0.970 99 N CA -2.458 50.279 53.050 -0.522 0.000 0.938 99 N CB 1.568 39.873 38.487 -0.302 0.000 1.144 99 N HN 0.350 nan 8.380 nan 0.000 0.500 100 P HA -0.131 nan 4.420 nan 0.000 0.221 100 P C 0.705 177.914 177.300 -0.151 0.000 1.145 100 P CA 1.206 64.120 63.100 -0.309 0.000 0.795 100 P CB -0.024 31.673 31.700 -0.005 0.000 0.775 101 T N -4.494 109.974 114.554 -0.144 0.000 3.160 101 T HA 0.130 4.480 4.350 0.000 0.000 0.257 101 T C 1.776 176.432 174.700 -0.073 0.000 1.147 101 T CA 0.849 62.901 62.100 -0.079 0.000 1.064 101 T CB -0.918 67.912 68.868 -0.064 0.000 0.949 101 T HN 0.114 nan 8.240 nan 0.000 0.526 102 G N 0.526 109.258 108.800 -0.113 0.000 3.159 102 G HA2 0.176 4.136 3.960 0.000 0.000 0.232 102 G HA3 0.176 4.136 3.960 0.000 0.000 0.232 102 G C 0.254 175.149 174.900 -0.008 0.000 1.116 102 G CA -0.682 44.383 45.100 -0.059 0.000 0.767 102 G HN 0.549 nan 8.290 nan 0.000 0.547 103 K N 1.069 121.469 120.400 0.000 0.000 2.453 103 K HA 0.300 4.620 4.320 0.000 0.000 0.280 103 K C 1.040 177.684 176.600 0.074 0.000 1.045 103 K CA 0.368 56.713 56.287 0.097 0.000 1.059 103 K CB 0.709 33.292 32.500 0.138 0.000 0.901 103 K HN 0.039 nan 8.250 nan 0.000 0.475 104 A N 3.663 126.533 122.820 0.084 0.000 2.259 104 A HA 0.397 4.717 4.320 0.000 0.000 0.213 104 A C 0.114 177.729 177.584 0.051 0.000 1.209 104 A CA 0.602 52.672 52.037 0.055 0.000 0.910 104 A CB 0.464 19.493 19.000 0.047 0.000 0.946 104 A HN 0.745 nan 8.150 nan 0.000 0.497 105 A N -0.790 122.070 122.820 0.068 0.000 2.602 105 A HA 0.739 5.060 4.320 0.000 0.000 0.290 105 A C -0.756 176.862 177.584 0.057 0.000 1.114 105 A CA -0.479 51.590 52.037 0.053 0.000 0.683 105 A CB 1.107 20.136 19.000 0.049 0.000 1.281 105 A HN 0.174 nan 8.150 nan 0.000 0.416 106 K N -1.106 119.318 120.400 0.040 0.000 2.399 106 K HA 0.730 5.050 4.320 0.000 0.000 0.260 106 K C -1.775 174.842 176.600 0.028 0.000 1.049 106 K CA -0.488 55.814 56.287 0.025 0.000 0.890 106 K CB 2.254 34.763 32.500 0.015 0.000 1.430 106 K HN 1.160 nan 8.250 nan 0.000 0.459 107 C N 1.006 120.317 119.300 0.018 0.000 2.891 107 C HA 0.547 5.007 4.460 0.000 0.000 0.342 107 C C -0.692 174.304 174.990 0.010 0.000 1.126 107 C CA -0.530 58.505 59.018 0.029 0.000 1.322 107 C CB 1.115 28.907 27.740 0.085 0.000 1.763 107 C HN 0.979 nan 8.230 nan 0.000 0.491 108 R N 3.264 123.762 120.500 -0.003 0.000 2.700 108 R HA 0.477 4.817 4.340 0.000 0.000 0.377 108 R C 0.654 176.932 176.300 -0.037 0.000 1.130 108 R CA 0.575 56.664 56.100 -0.018 0.000 1.055 108 R CB 0.707 30.994 30.300 -0.022 0.000 1.387 108 R HN 1.213 nan 8.270 nan 0.000 0.580 109 G N 1.061 109.853 108.800 -0.014 0.000 2.316 109 G HA2 -0.101 3.859 3.960 0.000 0.000 0.349 109 G HA3 -0.101 3.859 3.960 0.000 0.000 0.349 109 G C -1.766 173.102 174.900 -0.055 0.000 1.274 109 G CA -0.834 44.232 45.100 -0.057 0.000 1.018 109 G HN 0.214 nan 8.290 nan 0.000 0.486 110 Y N -1.781 118.383 120.300 -0.228 0.000 2.592 110 Y HA 0.899 5.449 4.550 0.000 0.000 0.334 110 Y C -0.713 174.918 175.900 -0.447 0.000 1.136 110 Y CA -1.468 56.381 58.100 -0.418 0.000 1.042 110 Y CB 1.541 39.816 38.460 -0.309 0.000 1.325 110 Y HN 0.748 nan 8.280 nan 0.000 0.457 111 R N 2.243 122.345 120.500 -0.663 0.000 2.599 111 R HA 0.443 4.783 4.340 0.000 0.000 0.295 111 R C -1.441 174.576 176.300 -0.472 0.000 0.963 111 R CA -0.493 55.218 56.100 -0.649 0.000 0.883 111 R CB 2.077 31.885 30.300 -0.821 0.000 1.171 111 R HN 1.087 nan 8.270 nan 0.000 0.450 112 E N 3.004 123.115 120.200 -0.149 0.000 2.214 112 E HA 0.316 4.666 4.350 0.000 0.000 0.274 112 E C -0.426 176.190 176.600 0.027 0.000 0.977 112 E CA -0.891 55.502 56.400 -0.011 0.000 0.827 112 E CB 1.819 31.549 29.700 0.050 0.000 1.130 112 E HN 0.330 nan 8.360 nan 0.000 0.394 113 I N 3.768 124.384 120.570 0.077 0.000 2.440 113 I HA 0.128 4.298 4.170 0.000 0.000 0.294 113 I C -2.269 173.880 176.117 0.052 0.000 0.995 113 I CA -2.103 59.252 61.300 0.092 0.000 1.306 113 I CB -0.075 37.988 38.000 0.106 0.000 1.407 113 I HN 0.004 nan 8.210 nan 0.000 0.501 114 P HA -0.027 nan 4.420 nan 0.000 0.264 114 P C -0.479 176.840 177.300 0.031 0.000 1.183 114 P CA -0.251 62.869 63.100 0.033 0.000 0.763 114 P CB 0.534 32.254 31.700 0.034 0.000 0.807 115 E N 2.558 122.772 120.200 0.022 0.000 2.529 115 E HA 0.062 4.412 4.350 0.000 0.000 0.259 115 E C 1.268 177.885 176.600 0.029 0.000 0.966 115 E CA 0.837 57.250 56.400 0.021 0.000 0.937 115 E CB -0.511 29.198 29.700 0.015 0.000 0.923 115 E HN 0.748 nan 8.360 nan 0.000 0.468 116 G N 4.182 113.002 108.800 0.032 0.000 2.196 116 G HA2 -0.358 3.602 3.960 0.000 0.000 0.268 116 G HA3 -0.358 3.602 3.960 0.000 0.000 0.268 116 G C 0.373 175.307 174.900 0.057 0.000 0.975 116 G CA 0.498 45.625 45.100 0.045 0.000 0.648 116 G HN 0.644 nan 8.290 nan 0.000 0.538 117 N N 1.246 119.978 118.700 0.052 0.000 2.508 117 N HA 0.268 5.008 4.740 0.000 0.000 0.253 117 N C 1.347 176.911 175.510 0.089 0.000 1.145 117 N CA 0.145 53.232 53.050 0.063 0.000 0.973 117 N CB 0.229 38.747 38.487 0.051 0.000 1.305 117 N HN 0.578 nan 8.380 nan 0.000 0.506 118 E N 1.743 122.021 120.200 0.129 0.000 2.204 118 E HA -0.126 4.224 4.350 0.000 0.000 0.194 118 E C 0.982 177.713 176.600 0.218 0.000 0.989 118 E CA 0.875 57.420 56.400 0.242 0.000 0.824 118 E CB 0.377 30.268 29.700 0.318 0.000 0.756 118 E HN 0.523 nan 8.360 nan 0.000 0.477 119 K N 0.496 120.959 120.400 0.106 0.000 2.097 119 K HA -0.065 4.255 4.320 0.000 0.000 0.205 119 K C 2.109 178.746 176.600 0.062 0.000 1.050 119 K CA 0.972 57.289 56.287 0.050 0.000 0.938 119 K CB -0.002 32.512 32.500 0.023 0.000 0.718 119 K HN 0.019 nan 8.250 nan 0.000 0.442 120 A N 1.142 124.008 122.820 0.076 0.000 1.898 120 A HA -0.126 4.194 4.320 0.000 0.000 0.216 120 A C 2.041 179.680 177.584 0.093 0.000 1.181 120 A CA 0.960 53.042 52.037 0.075 0.000 0.620 120 A CB -0.472 18.570 19.000 0.071 0.000 0.819 120 A HN 0.207 nan 8.150 nan 0.000 0.442 121 L N 0.202 121.490 121.223 0.108 0.000 2.042 121 L HA -0.168 4.172 4.340 0.000 0.000 0.210 121 L C 2.314 179.303 176.870 0.200 0.000 1.076 121 L CA 2.639 57.526 54.840 0.079 0.000 0.749 121 L CB -0.541 41.472 42.059 -0.077 0.000 0.893 121 L HN 0.504 nan 8.230 nan 0.000 0.432 122 K N -1.088 119.487 120.400 0.291 0.000 2.002 122 K HA -0.238 4.082 4.320 0.000 0.000 0.209 122 K C 2.310 178.946 176.600 0.059 0.000 1.048 122 K CA 1.279 57.620 56.287 0.091 0.000 0.930 122 K CB -0.128 32.236 32.500 -0.227 0.000 0.714 122 K HN 0.056 nan 8.250 nan 0.000 0.438 123 R N 0.522 121.049 120.500 0.046 0.000 2.103 123 R HA -0.093 4.247 4.340 0.000 0.000 0.242 123 R C 2.111 178.446 176.300 0.059 0.000 1.142 123 R CA 1.772 57.903 56.100 0.052 0.000 0.960 123 R CB -0.917 29.408 30.300 0.042 0.000 0.858 123 R HN 0.437 nan 8.270 nan 0.000 0.439 124 A N -0.534 122.311 122.820 0.043 0.000 1.873 124 A HA -0.097 4.223 4.320 0.000 0.000 0.215 124 A C 2.333 179.870 177.584 -0.079 0.000 1.186 124 A CA 1.645 53.642 52.037 -0.067 0.000 0.616 124 A CB -0.678 18.278 19.000 -0.073 0.000 0.823 124 A HN 0.125 nan 8.150 nan 0.000 0.442 125 V N -0.036 119.931 119.914 0.089 0.000 2.295 125 V HA -0.260 3.860 4.120 0.000 0.000 0.246 125 V C 3.020 179.305 176.094 0.319 0.000 1.049 125 V CA 2.014 64.438 62.300 0.207 0.000 1.024 125 V CB -1.228 30.888 31.823 0.489 0.000 0.648 125 V HN 0.602 nan 8.190 nan 0.000 0.447 126 A N -0.819 122.222 122.820 0.368 0.000 2.125 126 A HA -0.196 4.124 4.320 0.000 0.000 0.219 126 A C 2.374 180.072 177.584 0.189 0.000 1.156 126 A CA 1.975 54.193 52.037 0.302 0.000 0.671 126 A CB -0.399 18.775 19.000 0.290 0.000 0.794 126 A HN 0.523 nan 8.150 nan 0.000 0.459 127 R N -1.816 118.746 120.500 0.104 0.000 2.164 127 R HA 0.176 4.516 4.340 0.000 0.000 0.198 127 R C 1.648 177.941 176.300 -0.011 0.000 1.028 127 R CA 0.993 57.119 56.100 0.044 0.000 1.083 127 R CB 0.208 30.516 30.300 0.013 0.000 1.026 127 R HN 0.238 nan 8.270 nan 0.000 0.514 128 V N -0.268 119.561 119.914 -0.141 0.000 2.492 128 V HA 0.325 4.445 4.120 0.000 0.000 0.241 128 V C 1.059 176.992 176.094 -0.267 0.000 1.041 128 V CA 1.316 63.468 62.300 -0.247 0.000 1.057 128 V CB 0.583 32.033 31.823 -0.622 0.000 0.711 128 V HN 0.711 nan 8.190 nan 0.000 0.468 129 G N -0.556 107.989 108.800 -0.424 0.000 2.280 129 G HA2 -0.019 3.941 3.960 0.000 0.000 0.277 129 G HA3 -0.019 3.941 3.960 0.000 0.000 0.277 129 G C -3.097 171.456 174.900 -0.578 0.000 1.288 129 G CA -0.735 43.796 45.100 -0.949 0.000 1.075 129 G HN 0.130 nan 8.290 nan 0.000 0.480 130 P HA 0.367 nan 4.420 nan 0.000 0.261 130 P C -0.185 177.076 177.300 -0.065 0.000 1.173 130 P CA 0.081 63.102 63.100 -0.133 0.000 0.760 130 P CB 0.896 32.577 31.700 -0.031 0.000 0.783 131 V N 3.638 123.547 119.914 -0.008 0.000 2.628 131 V HA 0.277 4.397 4.120 0.000 0.000 0.306 131 V C 0.265 176.406 176.094 0.078 0.000 1.045 131 V CA -0.495 61.839 62.300 0.056 0.000 0.905 131 V CB 2.148 33.989 31.823 0.030 0.000 0.997 131 V HN 0.390 nan 8.190 nan 0.000 0.436 132 S N 2.924 118.716 115.700 0.153 0.000 2.548 132 S HA 0.616 5.086 4.470 0.000 0.000 0.277 132 S C -0.239 174.394 174.600 0.055 0.000 1.315 132 S CA -0.463 57.809 58.200 0.120 0.000 1.050 132 S CB 1.126 64.460 63.200 0.223 0.000 0.918 132 S HN 0.829 nan 8.310 nan 0.000 0.497 133 V N -0.258 119.647 119.914 -0.015 0.000 3.049 133 V HA 1.005 5.126 4.120 0.000 0.000 0.309 133 V C -0.490 175.563 176.094 -0.069 0.000 1.148 133 V CA -1.326 60.941 62.300 -0.053 0.000 0.990 133 V CB 1.495 33.242 31.823 -0.127 0.000 1.039 133 V HN 0.895 nan 8.190 nan 0.000 0.430 134 A N 3.510 126.299 122.820 -0.051 0.000 2.337 134 A HA 0.760 5.080 4.320 0.000 0.000 0.329 134 A C -0.336 177.218 177.584 -0.050 0.000 1.146 134 A CA -0.162 51.844 52.037 -0.052 0.000 0.800 134 A CB 0.669 19.671 19.000 0.002 0.000 1.220 134 A HN 0.115 nan 8.150 nan 0.000 0.472 135 I N -1.887 118.644 120.570 -0.064 0.000 3.354 135 I HA 0.392 4.562 4.170 0.000 0.000 0.316 135 I C -1.195 174.879 176.117 -0.072 0.000 1.182 135 I CA -0.764 60.503 61.300 -0.054 0.000 0.942 135 I CB 1.395 39.357 38.000 -0.064 0.000 1.299 135 I HN -0.097 nan 8.210 nan 0.000 0.473 136 D N 2.002 122.359 120.400 -0.072 0.000 2.412 136 D HA 0.594 5.234 4.640 0.000 0.000 0.224 136 D C 0.020 176.180 176.300 -0.233 0.000 1.093 136 D CA -0.362 53.587 54.000 -0.086 0.000 0.850 136 D CB 1.590 42.382 40.800 -0.013 0.000 1.046 136 D HN 0.757 nan 8.370 nan 0.000 0.507 137 A N 2.989 125.585 122.820 -0.374 0.000 2.610 137 A HA 0.218 4.538 4.320 0.000 0.000 0.286 137 A C 1.482 178.897 177.584 -0.281 0.000 1.306 137 A CA -0.347 51.208 52.037 -0.805 0.000 0.942 137 A CB 0.092 18.367 19.000 -1.208 0.000 1.112 137 A HN 0.442 nan 8.150 nan 0.000 0.527 138 S N -0.173 115.470 115.700 -0.095 0.000 2.470 138 S HA 0.097 4.567 4.470 0.000 0.000 0.225 138 S C 0.562 175.218 174.600 0.094 0.000 1.006 138 S CA 0.143 58.349 58.200 0.010 0.000 0.934 138 S CB -0.299 62.907 63.200 0.010 0.000 0.778 138 S HN 0.461 nan 8.310 nan 0.000 0.517 139 L N 2.317 123.628 121.223 0.146 0.000 2.456 139 L HA 0.104 4.444 4.340 0.000 0.000 0.272 139 L C 1.579 178.635 176.870 0.309 0.000 1.189 139 L CA 0.765 55.742 54.840 0.229 0.000 0.846 139 L CB -0.072 42.166 42.059 0.298 0.000 1.111 139 L HN 0.072 nan 8.230 nan 0.000 0.475 140 T N -0.784 113.945 114.554 0.292 0.000 3.007 140 T HA -0.128 4.222 4.350 0.000 0.000 0.270 140 T C 1.774 176.767 174.700 0.488 0.000 1.107 140 T CA 1.270 63.600 62.100 0.382 0.000 1.118 140 T CB -0.118 68.945 68.868 0.325 0.000 0.889 140 T HN 0.803 nan 8.240 nan 0.000 0.506 141 S N 1.103 117.065 115.700 0.437 0.000 2.406 141 S HA -0.032 4.438 4.470 0.000 0.000 0.228 141 S C 1.746 176.640 174.600 0.490 0.000 1.020 141 S CA 0.269 58.767 58.200 0.496 0.000 0.965 141 S CB -0.778 62.746 63.200 0.540 0.000 0.798 141 S HN 0.471 nan 8.310 nan 0.000 0.488 142 F N 2.250 122.330 119.950 0.216 0.000 2.163 142 F HA 0.037 4.564 4.527 0.000 0.000 0.297 142 F C 2.593 178.570 175.800 0.294 0.000 1.094 142 F CA 1.475 59.409 58.000 -0.110 0.000 1.290 142 F CB -0.519 38.404 39.000 -0.129 0.000 1.017 142 F HN 0.117 nan 8.300 nan 0.000 0.483 143 Q N -0.292 119.819 119.800 0.519 0.000 2.077 143 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 143 Q C 1.568 177.615 176.000 0.079 0.000 0.989 143 Q CA 2.263 58.280 55.803 0.357 0.000 0.853 143 Q CB -0.452 28.317 28.738 0.050 0.000 0.907 143 Q HN 0.514 nan 8.270 nan 0.000 0.418 144 F N -1.246 118.840 119.950 0.226 0.000 2.660 144 F HA 0.148 4.675 4.527 0.000 0.000 0.302 144 F C -0.003 175.774 175.800 -0.037 0.000 1.103 144 F CA -0.762 57.286 58.000 0.079 0.000 1.340 144 F CB -0.213 38.826 39.000 0.065 0.000 1.048 144 F HN 0.012 nan 8.300 nan 0.000 0.551 145 Y N 1.487 121.725 120.300 -0.104 0.000 2.712 145 Y HA 0.080 4.630 4.550 0.000 0.000 0.333 145 Y C 1.389 177.048 175.900 -0.401 0.000 1.225 145 Y CA 0.157 58.117 58.100 -0.234 0.000 1.499 145 Y CB 0.870 39.081 38.460 -0.415 0.000 1.288 145 Y HN 0.126 nan 8.280 nan 0.000 0.575 146 S N 2.328 117.439 115.700 -0.981 0.000 2.691 146 S HA 0.304 4.774 4.470 0.000 0.000 0.258 146 S C -0.588 173.508 174.600 -0.840 0.000 1.078 146 S CA 0.107 57.861 58.200 -0.743 0.000 1.000 146 S CB 0.319 63.296 63.200 -0.373 0.000 0.942 146 S HN 0.661 nan 8.310 nan 0.000 0.521 147 K N -0.122 119.634 120.400 -1.074 0.000 2.615 147 K HA 0.718 5.038 4.320 0.000 0.000 0.291 147 K C 0.111 176.519 176.600 -0.320 0.000 1.017 147 K CA -0.172 55.778 56.287 -0.562 0.000 0.882 147 K CB 0.536 32.876 32.500 -0.268 0.000 1.522 147 K HN 1.007 nan 8.250 nan 0.000 0.412 148 G N -0.642 108.135 108.800 -0.037 0.000 2.760 148 G HA2 -0.068 3.893 3.960 0.000 0.000 0.246 148 G HA3 -0.068 3.893 3.960 0.000 0.000 0.246 148 G C -1.188 173.852 174.900 0.232 0.000 1.359 148 G CA -0.592 44.552 45.100 0.073 0.000 0.861 148 G HN 0.956 nan 8.290 nan 0.000 0.541 149 V N 1.385 121.408 119.914 0.181 0.000 2.368 149 V HA 0.388 4.509 4.120 0.000 0.000 0.266 149 V C 0.487 176.770 176.094 0.314 0.000 1.045 149 V CA -0.238 62.190 62.300 0.213 0.000 0.899 149 V CB 0.640 32.553 31.823 0.150 0.000 1.006 149 V HN 0.826 nan 8.190 nan 0.000 0.470 150 Y N 6.605 127.072 120.300 0.278 0.000 2.511 150 Y HA 0.384 4.935 4.550 0.000 0.000 0.332 150 Y C -0.644 175.462 175.900 0.342 0.000 1.177 150 Y CA -0.078 58.198 58.100 0.293 0.000 1.422 150 Y CB 0.293 38.821 38.460 0.113 0.000 1.271 150 Y HN 0.630 nan 8.280 nan 0.000 0.550 151 Y N 5.718 125.592 120.300 -0.710 0.000 2.357 151 Y HA 0.313 4.863 4.550 0.000 0.000 0.319 151 Y C -2.266 173.319 175.900 -0.526 0.000 1.225 151 Y CA -1.397 56.399 58.100 -0.506 0.000 1.095 151 Y CB 1.106 39.480 38.460 -0.143 0.000 1.302 151 Y HN 0.715 nan 8.280 nan 0.000 0.429 152 D N 5.051 124.836 120.400 -1.026 0.000 2.736 152 D HA 0.171 4.812 4.640 0.000 0.000 0.243 152 D C 0.383 176.282 176.300 -0.669 0.000 1.304 152 D CA -0.206 53.392 54.000 -0.670 0.000 0.934 152 D CB 1.523 42.167 40.800 -0.261 0.000 1.382 152 D HN 0.869 nan 8.370 nan 0.000 0.571 153 E N 1.075 120.907 120.200 -0.613 0.000 2.396 153 E HA -0.117 4.234 4.350 0.000 0.000 0.200 153 E C 0.690 177.206 176.600 -0.140 0.000 1.023 153 E CA 0.806 57.003 56.400 -0.339 0.000 0.857 153 E CB 0.057 29.665 29.700 -0.154 0.000 0.775 153 E HN 0.116 nan 8.360 nan 0.000 0.525 154 S N 0.091 115.728 115.700 -0.105 0.000 2.527 154 S HA 0.024 4.494 4.470 0.000 0.000 0.222 154 S C 0.852 175.457 174.600 0.009 0.000 0.985 154 S CA -0.217 57.970 58.200 -0.022 0.000 0.921 154 S CB -0.069 63.137 63.200 0.009 0.000 0.772 154 S HN 0.381 nan 8.310 nan 0.000 0.529 155 c N 3.530 122.131 118.600 0.001 0.000 2.657 155 c HA 0.173 4.743 4.570 0.000 0.000 0.420 155 c C 0.612 174.731 174.090 0.048 0.000 1.323 155 c CA -0.345 56.019 56.329 0.058 0.000 1.894 155 c CB -0.625 41.944 42.510 0.098 0.000 2.681 155 c HN 0.384 nan 8.230 nan 0.000 0.613 156 N N 2.221 120.951 118.700 0.050 0.000 2.511 156 N HA 0.188 4.928 4.740 0.000 0.000 0.249 156 N C 0.646 176.182 175.510 0.044 0.000 0.971 156 N CA -0.007 53.068 53.050 0.042 0.000 0.938 156 N CB 1.583 40.090 38.487 0.032 0.000 1.131 156 N HN 0.716 nan 8.380 nan 0.000 0.505 157 S N 1.303 117.034 115.700 0.052 0.000 2.440 157 S HA -0.068 4.402 4.470 0.000 0.000 0.238 157 S C 0.494 175.117 174.600 0.039 0.000 1.010 157 S CA 0.862 59.093 58.200 0.052 0.000 0.972 157 S CB 0.173 63.409 63.200 0.060 0.000 0.774 157 S HN 0.578 nan 8.310 nan 0.000 0.501 158 D N 1.027 121.447 120.400 0.034 0.000 2.525 158 D HA 0.162 4.802 4.640 0.000 0.000 0.229 158 D C 0.001 176.316 176.300 0.025 0.000 1.202 158 D CA 0.098 54.115 54.000 0.028 0.000 0.828 158 D CB 0.062 40.878 40.800 0.026 0.000 1.008 158 D HN 0.222 nan 8.370 nan 0.000 0.493 159 N N 0.948 119.662 118.700 0.023 0.000 2.664 159 N HA 0.084 4.824 4.740 0.000 0.000 0.287 159 N C -0.883 174.633 175.510 0.011 0.000 1.869 159 N CA -0.227 52.833 53.050 0.017 0.000 0.832 159 N CB 0.151 38.647 38.487 0.016 0.000 1.293 159 N HN -0.071 nan 8.380 nan 0.000 0.498 160 L N 1.323 122.555 121.223 0.016 0.000 2.462 160 L HA 0.216 4.557 4.340 0.000 0.000 0.272 160 L C 0.622 177.495 176.870 0.005 0.000 1.166 160 L CA -0.071 54.775 54.840 0.009 0.000 0.880 160 L CB 0.330 42.404 42.059 0.025 0.000 1.142 160 L HN 0.508 nan 8.230 nan 0.000 0.473 161 N N -0.256 118.444 118.700 -0.001 0.000 2.067 161 N HA 0.047 4.787 4.740 0.000 0.000 0.227 161 N C -0.190 175.362 175.510 0.069 0.000 1.348 161 N CA -0.417 52.640 53.050 0.012 0.000 0.879 161 N CB 0.337 38.825 38.487 0.003 0.000 1.109 161 N HN 0.587 nan 8.380 nan 0.000 0.501 162 H N 0.585 119.599 119.070 -0.094 0.000 2.689 162 H HA 0.779 5.335 4.556 0.000 0.000 0.346 162 H C -1.344 173.920 175.328 -0.106 0.000 1.037 162 H CA -0.999 54.987 56.048 -0.105 0.000 1.234 162 H CB 1.531 31.178 29.762 -0.191 0.000 1.572 162 H HN 0.274 nan 8.280 nan 0.000 0.524 163 A N 4.339 126.868 122.820 -0.486 0.000 2.309 163 A HA 0.677 4.997 4.320 0.000 0.000 0.298 163 A C -0.701 176.523 177.584 -0.599 0.000 1.165 163 A CA -0.269 51.549 52.037 -0.364 0.000 0.821 163 A CB 0.610 19.522 19.000 -0.148 0.000 1.102 163 A HN 0.548 nan 8.150 nan 0.000 0.500 164 V N 1.982 121.684 119.914 -0.353 0.000 3.130 164 V HA 0.642 4.762 4.120 0.000 0.000 0.308 164 V C -1.768 174.241 176.094 -0.142 0.000 1.413 164 V CA -0.609 61.507 62.300 -0.307 0.000 1.053 164 V CB 2.297 33.938 31.823 -0.303 0.000 1.075 164 V HN 0.953 nan 8.190 nan 0.000 0.465 165 L N 2.157 123.322 121.223 -0.097 0.000 2.349 165 L HA 0.877 5.217 4.340 0.000 0.000 0.278 165 L C 0.036 176.926 176.870 0.034 0.000 0.996 165 L CA -0.051 54.777 54.840 -0.019 0.000 0.825 165 L CB 1.273 43.334 42.059 0.003 0.000 1.243 165 L HN 0.789 nan 8.230 nan 0.000 0.412 166 A N 4.601 127.440 122.820 0.031 0.000 2.376 166 A HA 0.427 4.748 4.320 0.000 0.000 0.298 166 A C 0.533 178.217 177.584 0.167 0.000 1.271 166 A CA -0.186 51.901 52.037 0.083 0.000 0.926 166 A CB 0.442 19.405 19.000 -0.063 0.000 1.141 166 A HN 0.651 nan 8.150 nan 0.000 0.539 167 V N 2.666 122.734 119.914 0.258 0.000 3.621 167 V HA 0.465 4.586 4.120 0.000 0.000 0.285 167 V C 1.120 177.428 176.094 0.357 0.000 1.346 167 V CA 1.414 63.888 62.300 0.291 0.000 1.104 167 V CB -0.398 31.628 31.823 0.338 0.000 0.913 167 V HN 1.351 nan 8.190 nan 0.000 0.432 168 G N -0.418 108.613 108.800 0.386 0.000 2.345 168 G HA2 0.355 4.315 3.960 0.000 0.000 0.285 168 G HA3 0.355 4.315 3.960 0.000 0.000 0.285 168 G C -1.683 173.455 174.900 0.397 0.000 1.297 168 G CA 0.001 45.273 45.100 0.286 0.000 0.875 168 G HN 0.410 nan 8.290 nan 0.000 0.506 169 Y N -2.361 118.004 120.300 0.109 0.000 2.641 169 Y HA 0.862 5.413 4.550 0.000 0.000 0.333 169 Y C 0.256 175.970 175.900 -0.310 0.000 1.174 169 Y CA -0.344 57.677 58.100 -0.132 0.000 1.057 169 Y CB 1.092 39.356 38.460 -0.326 0.000 1.322 169 Y HN 2.008 nan 8.280 nan 0.000 0.457 170 G N 0.763 109.292 108.800 -0.452 0.000 2.474 170 G HA2 0.500 4.460 3.960 0.000 0.000 0.234 170 G HA3 0.500 4.460 3.960 0.000 0.000 0.234 170 G C -2.281 172.284 174.900 -0.559 0.000 1.204 170 G CA -0.312 44.525 45.100 -0.438 0.000 0.939 170 G HN 1.198 nan 8.290 nan 0.000 0.491 171 I N 0.094 120.503 120.570 -0.270 0.000 2.680 171 I HA 0.378 4.549 4.170 0.000 0.000 0.291 171 I C 0.125 176.326 176.117 0.140 0.000 1.244 171 I CA -0.702 60.570 61.300 -0.047 0.000 1.042 171 I CB 2.034 40.001 38.000 -0.055 0.000 1.277 171 I HN 0.660 nan 8.210 nan 0.000 0.423 172 Q N 3.563 123.500 119.800 0.228 0.000 2.790 172 Q HA 0.144 4.484 4.340 0.000 0.000 0.390 172 Q C -0.111 175.928 176.000 0.066 0.000 1.110 172 Q CA 0.077 55.965 55.803 0.141 0.000 0.493 172 Q CB 0.165 28.964 28.738 0.101 0.000 4.965 172 Q HN 0.390 nan 8.270 nan 0.000 0.328 173 K N 0.211 120.639 120.400 0.048 0.000 2.363 173 K HA 0.226 4.546 4.320 0.000 0.000 0.240 173 K C 0.012 176.624 176.600 0.020 0.000 1.169 173 K CA 0.634 56.937 56.287 0.025 0.000 1.131 173 K CB -0.468 32.043 32.500 0.018 0.000 1.771 173 K HN 0.671 nan 8.250 nan 0.000 0.380 174 G N 1.625 110.435 108.800 0.017 0.000 2.234 174 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 174 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 174 G C -0.305 174.595 174.900 0.001 0.000 0.987 174 G CA -0.045 45.057 45.100 0.003 0.000 0.625 174 G HN 0.542 nan 8.290 nan 0.000 0.532 175 N N 1.354 120.070 118.700 0.026 0.000 2.437 175 N HA 0.387 5.127 4.740 0.000 0.000 0.259 175 N C -0.019 175.526 175.510 0.059 0.000 0.983 175 N CA -0.179 52.888 53.050 0.028 0.000 0.937 175 N CB 1.250 39.763 38.487 0.044 0.000 1.122 175 N HN 0.412 nan 8.380 nan 0.000 0.499 176 K N 2.350 122.735 120.400 -0.024 0.000 2.326 176 K HA 0.133 4.454 4.320 0.000 0.000 0.275 176 K C 0.305 176.865 176.600 -0.066 0.000 1.018 176 K CA -0.094 56.126 56.287 -0.112 0.000 0.962 176 K CB 0.515 32.905 32.500 -0.184 0.000 0.953 176 K HN 0.675 nan 8.250 nan 0.000 0.475 177 H N -0.177 118.812 119.070 -0.136 0.000 2.966 177 H HA 0.323 4.879 4.556 0.000 0.000 0.330 177 H C -1.436 173.810 175.328 -0.135 0.000 1.292 177 H CA -1.130 54.872 56.048 -0.077 0.000 1.127 177 H CB 0.707 30.506 29.762 0.061 0.000 1.863 177 H HN 0.560 nan 8.280 nan 0.000 0.543 178 W N 0.843 122.348 121.300 0.341 0.000 2.606 178 W HA 0.556 5.216 4.660 0.000 0.000 0.332 178 W C -0.154 176.596 176.519 0.386 0.000 1.052 178 W CA -0.914 56.608 57.345 0.295 0.000 1.223 178 W CB 1.625 31.217 29.460 0.220 0.000 1.383 178 W HN 0.314 nan 8.180 nan 0.000 0.524 179 I N 5.481 126.413 120.570 0.604 0.000 2.291 179 I HA 0.181 4.351 4.170 0.000 0.000 0.290 179 I C -0.384 175.981 176.117 0.413 0.000 1.050 179 I CA -0.527 61.046 61.300 0.455 0.000 1.245 179 I CB 0.047 38.255 38.000 0.345 0.000 1.405 179 I HN 0.095 nan 8.210 nan 0.000 0.478 180 I N 6.829 127.613 120.570 0.356 0.000 2.339 180 I HA 0.267 4.437 4.170 0.000 0.000 0.290 180 I C 0.183 176.383 176.117 0.139 0.000 0.994 180 I CA -0.623 60.814 61.300 0.229 0.000 1.191 180 I CB 1.519 39.620 38.000 0.167 0.000 1.343 180 I HN 0.571 nan 8.210 nan 0.000 0.458 181 K N 5.603 125.996 120.400 -0.012 0.000 2.248 181 K HA 0.236 4.557 4.320 0.000 0.000 0.281 181 K C -0.283 176.120 176.600 -0.329 0.000 1.054 181 K CA -0.380 55.659 56.287 -0.413 0.000 0.903 181 K CB 0.905 33.209 32.500 -0.326 0.000 1.077 181 K HN 0.491 nan 8.250 nan 0.000 0.474 182 N N 0.803 119.260 118.700 -0.405 0.000 2.485 182 N HA 0.183 4.923 4.740 0.000 0.000 0.280 182 N C -0.661 174.589 175.510 -0.434 0.000 1.205 182 N CA -0.475 52.272 53.050 -0.506 0.000 0.959 182 N CB 1.522 39.493 38.487 -0.860 0.000 1.206 182 N HN 0.555 nan 8.380 nan 0.000 0.545 183 S N -0.082 115.320 115.700 -0.496 0.000 2.525 183 S HA 0.277 4.747 4.470 0.000 0.000 0.242 183 S C -0.517 173.982 174.600 -0.167 0.000 1.164 183 S CA -0.677 57.292 58.200 -0.386 0.000 1.154 183 S CB -0.509 62.344 63.200 -0.579 0.000 0.875 183 S HN 0.520 nan 8.310 nan 0.000 0.482 184 W N 2.158 123.255 121.300 -0.338 0.000 2.862 184 W HA 0.616 5.277 4.660 0.000 0.000 0.426 184 W C 1.086 177.548 176.519 -0.094 0.000 0.950 184 W CA -0.735 56.430 57.345 -0.300 0.000 2.150 184 W CB -0.547 28.585 29.460 -0.548 0.000 1.161 184 W HN 0.716 nan 8.180 nan 0.000 0.696 185 G N 0.828 109.691 108.800 0.104 0.000 2.829 185 G HA2 -0.294 3.667 3.960 0.000 0.000 0.628 185 G HA3 -0.294 3.667 3.960 0.000 0.000 0.628 185 G C 0.785 175.790 174.900 0.175 0.000 1.412 185 G CA -0.094 45.073 45.100 0.112 0.000 0.864 185 G HN 0.229 nan 8.290 nan 0.000 0.544 186 E N -0.139 120.143 120.200 0.137 0.000 2.106 186 E HA -0.135 4.215 4.350 0.000 0.000 0.192 186 E C 2.268 178.956 176.600 0.146 0.000 0.984 186 E CA 0.779 57.266 56.400 0.144 0.000 0.806 186 E CB -0.102 29.663 29.700 0.109 0.000 0.750 186 E HN 0.568 nan 8.360 nan 0.000 0.458 187 N N -0.216 118.565 118.700 0.135 0.000 2.519 187 N HA -0.148 4.592 4.740 0.000 0.000 0.186 187 N C 0.107 175.698 175.510 0.135 0.000 1.062 187 N CA 0.131 53.245 53.050 0.108 0.000 0.910 187 N CB 0.116 38.657 38.487 0.089 0.000 0.958 187 N HN 0.073 nan 8.380 nan 0.000 0.445 188 W N 1.035 122.368 121.300 0.054 0.000 2.381 188 W HA 0.423 5.083 4.660 0.000 0.000 0.329 188 W C 1.012 177.572 176.519 0.067 0.000 1.157 188 W CA 0.896 58.283 57.345 0.071 0.000 1.240 188 W CB 0.739 30.291 29.460 0.154 0.000 1.199 188 W HN 0.263 nan 8.180 nan 0.000 0.579 189 G N 3.572 111.548 108.800 -1.374 0.000 2.634 189 G HA2 -0.413 3.547 3.960 0.000 0.000 0.309 189 G HA3 -0.413 3.547 3.960 0.000 0.000 0.309 189 G C -0.053 174.623 174.900 -0.372 0.000 1.265 189 G CA 0.677 45.080 45.100 -1.163 0.000 0.998 189 G HN 0.846 nan 8.290 nan 0.000 0.551 190 N N 1.837 120.474 118.700 -0.104 0.000 2.949 190 N HA 0.300 5.040 4.740 0.000 0.000 0.243 190 N C 0.411 175.997 175.510 0.127 0.000 1.113 190 N CA 0.122 53.178 53.050 0.011 0.000 0.980 190 N CB -0.228 38.304 38.487 0.075 0.000 1.256 190 N HN 0.554 nan 8.380 nan 0.000 0.508 191 K N 1.722 122.182 120.400 0.099 0.000 3.129 191 K HA -0.182 4.139 4.320 0.000 0.000 0.273 191 K C 0.765 177.537 176.600 0.287 0.000 1.123 191 K CA 0.922 57.312 56.287 0.172 0.000 0.800 191 K CB -2.121 30.475 32.500 0.160 0.000 1.238 191 K HN 0.843 nan 8.250 nan 0.000 0.492 192 G N -1.689 107.275 108.800 0.274 0.000 2.175 192 G HA2 -0.340 3.621 3.960 0.000 0.000 0.244 192 G HA3 -0.340 3.621 3.960 0.000 0.000 0.244 192 G C -0.109 174.866 174.900 0.124 0.000 0.982 192 G CA 0.450 45.706 45.100 0.260 0.000 0.641 192 G HN 0.295 nan 8.290 nan 0.000 0.527 193 Y N -0.731 119.705 120.300 0.227 0.000 2.621 193 Y HA 0.830 5.380 4.550 0.000 0.000 0.334 193 Y C 0.365 176.351 175.900 0.142 0.000 1.074 193 Y CA -1.032 57.180 58.100 0.188 0.000 1.149 193 Y CB 1.813 40.344 38.460 0.118 0.000 1.302 193 Y HN 0.263 nan 8.280 nan 0.000 0.501 194 I N 1.532 122.228 120.570 0.209 0.000 2.692 194 I HA 0.403 4.573 4.170 0.000 0.000 0.293 194 I C -1.901 174.200 176.117 -0.027 0.000 1.200 194 I CA -0.693 60.498 61.300 -0.182 0.000 1.036 194 I CB 1.453 39.189 38.000 -0.441 0.000 1.258 194 I HN 0.447 nan 8.210 nan 0.000 0.421 195 L N 7.858 129.037 121.223 -0.073 0.000 2.259 195 L HA 0.485 4.825 4.340 0.000 0.000 0.288 195 L C -0.450 176.513 176.870 0.155 0.000 1.051 195 L CA -0.240 54.623 54.840 0.039 0.000 0.824 195 L CB 1.005 42.941 42.059 -0.205 0.000 1.206 195 L HN 0.536 nan 8.230 nan 0.000 0.429 196 M N 2.518 122.309 119.600 0.318 0.000 2.363 196 M HA 0.459 4.939 4.480 0.000 0.000 0.343 196 M C 0.453 177.013 176.300 0.433 0.000 1.165 196 M CA -0.591 54.959 55.300 0.417 0.000 1.046 196 M CB 1.902 34.775 32.600 0.455 0.000 1.648 196 M HN 0.624 nan 8.290 nan 0.000 0.452 197 A N 4.023 127.065 122.820 0.369 0.000 2.573 197 A HA -0.015 4.305 4.320 0.000 0.000 0.250 197 A C -0.001 177.719 177.584 0.226 0.000 1.049 197 A CA 0.326 52.506 52.037 0.237 0.000 0.767 197 A CB 0.141 19.242 19.000 0.168 0.000 0.965 197 A HN 0.382 nan 8.150 nan 0.000 0.514 198 R N 2.288 122.795 120.500 0.011 0.000 2.346 198 R HA 0.091 4.432 4.340 0.000 0.000 0.311 198 R C -0.557 175.680 176.300 -0.105 0.000 0.983 198 R CA -0.351 55.638 56.100 -0.185 0.000 0.880 198 R CB 0.523 30.370 30.300 -0.756 0.000 1.100 198 R HN 0.487 nan 8.270 nan 0.000 0.453 199 N N 1.840 120.535 118.700 -0.009 0.000 2.776 199 N HA -0.171 4.570 4.740 0.000 0.000 0.250 199 N C -1.025 174.474 175.510 -0.018 0.000 1.112 199 N CA 1.004 54.045 53.050 -0.014 0.000 0.733 199 N CB -0.713 37.728 38.487 -0.075 0.000 1.097 199 N HN 0.482 nan 8.380 nan 0.000 0.558 200 K N 1.735 122.137 120.400 0.003 0.000 3.045 200 K HA 0.271 4.591 4.320 0.000 0.000 0.214 200 K C -0.218 176.415 176.600 0.056 0.000 1.213 200 K CA -0.292 55.965 56.287 -0.051 0.000 1.111 200 K CB -0.664 31.694 32.500 -0.237 0.000 1.454 200 K HN 0.203 nan 8.250 nan 0.000 0.498 201 N N 1.799 120.540 118.700 0.068 0.000 2.758 201 N HA -0.249 4.491 4.740 0.000 0.000 0.248 201 N C -0.888 174.695 175.510 0.123 0.000 1.076 201 N CA 0.883 53.988 53.050 0.092 0.000 0.696 201 N CB -1.687 36.855 38.487 0.093 0.000 0.979 201 N HN 0.608 nan 8.380 nan 0.000 0.550 202 N N -2.453 116.332 118.700 0.141 0.000 2.708 202 N HA -0.270 4.470 4.740 0.000 0.000 0.255 202 N C -1.826 173.788 175.510 0.174 0.000 1.046 202 N CA 0.267 53.409 53.050 0.154 0.000 0.715 202 N CB -0.235 38.318 38.487 0.109 0.000 0.895 202 N HN 0.260 nan 8.380 nan 0.000 0.545 203 A N -0.812 122.147 122.820 0.231 0.000 2.561 203 A HA -0.140 nan 4.320 nan 0.000 0.251 203 A C 1.325 179.046 177.584 0.227 0.000 1.062 203 A CA 0.353 52.556 52.037 0.276 0.000 0.761 203 A CB -0.058 19.167 19.000 0.374 0.000 0.986 203 A HN 0.399 8.698 8.150 0.248 0.000 0.510 204 c N 1.885 120.592 118.600 0.179 0.000 4.326 204 c HA -0.208 4.363 4.570 0.000 0.000 0.284 204 c C 1.678 175.819 174.090 0.085 0.000 1.419 204 c CA 0.985 57.394 56.329 0.134 0.000 1.920 204 c CB -2.572 40.042 42.510 0.173 0.000 1.306 204 c HN 2.094 nan 8.230 nan 0.000 0.786 205 G N 0.201 109.053 108.800 0.086 0.000 2.160 205 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 205 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 205 G C 0.183 175.101 174.900 0.030 0.000 1.008 205 G CA -0.195 44.938 45.100 0.055 0.000 0.724 205 G HN 0.279 nan 8.290 nan 0.000 0.514 206 I N 0.976 121.570 120.570 0.040 0.000 2.300 206 I HA -0.185 3.985 4.170 0.000 0.000 0.252 206 I C 1.551 177.599 176.117 -0.114 0.000 1.119 206 I CA 0.256 61.531 61.300 -0.042 0.000 1.384 206 I CB 0.054 38.036 38.000 -0.029 0.000 1.062 206 I HN -0.035 nan 8.210 nan 0.000 0.426 207 A N -0.635 122.158 122.820 -0.044 0.000 2.574 207 A HA 0.274 4.594 4.320 0.000 0.000 0.283 207 A C 1.359 178.940 177.584 -0.005 0.000 1.270 207 A CA -0.224 51.785 52.037 -0.047 0.000 0.945 207 A CB -0.562 18.441 19.000 0.005 0.000 1.127 207 A HN 0.387 nan 8.150 nan 0.000 0.522 208 N N -0.504 118.196 118.700 0.000 0.000 2.336 208 N HA 0.085 4.825 4.740 0.000 0.000 0.177 208 N C -0.016 175.498 175.510 0.007 0.000 1.018 208 N CA 0.783 53.840 53.050 0.012 0.000 0.878 208 N CB 0.219 38.718 38.487 0.020 0.000 0.997 208 N HN 0.385 nan 8.380 nan 0.000 0.433 209 L N -0.550 120.675 121.223 0.004 0.000 2.594 209 L HA 0.210 4.551 4.340 0.000 0.000 0.245 209 L C -2.134 174.746 176.870 0.017 0.000 1.460 209 L CA 0.458 55.305 54.840 0.011 0.000 0.865 209 L CB 0.379 42.456 42.059 0.031 0.000 1.131 209 L HN -0.563 nan 8.230 nan 0.000 0.506 210 A N 0.160 122.992 122.820 0.020 0.000 2.325 210 A HA 0.276 nan 4.320 nan 0.000 0.333 210 A C -0.752 176.890 177.584 0.096 0.000 1.155 210 A CA 0.052 52.116 52.037 0.045 0.000 0.814 210 A CB 1.216 20.223 19.000 0.013 0.000 1.206 210 A HN -0.050 8.105 8.150 0.007 0.000 0.482 211 S N 0.676 116.470 115.700 0.157 0.000 2.611 211 S HA 0.924 5.394 4.470 0.000 0.000 0.268 211 S C -1.106 173.631 174.600 0.228 0.000 1.156 211 S CA -0.569 57.716 58.200 0.141 0.000 0.817 211 S CB 1.102 64.384 63.200 0.136 0.000 1.122 211 S HN 1.154 nan 8.310 nan 0.000 0.466 212 F N -1.913 118.000 119.950 -0.061 0.000 2.678 212 F HA 0.896 5.423 4.527 0.000 0.000 0.308 212 F C -3.290 172.192 175.800 -0.530 0.000 1.118 212 F CA -2.049 55.791 58.000 -0.267 0.000 0.959 212 F CB 1.056 39.980 39.000 -0.125 0.000 1.305 212 F HN 0.535 nan 8.300 nan 0.000 0.443 213 P HA 0.366 nan 4.420 nan 0.000 0.278 213 P C -1.645 175.577 177.300 -0.130 0.000 1.266 213 P CA -0.432 62.322 63.100 -0.577 0.000 0.807 213 P CB 1.998 33.361 31.700 -0.561 0.000 1.094 214 K N 0.999 121.336 120.400 -0.105 0.000 2.318 214 K HA 0.631 4.951 4.320 0.000 0.000 0.249 214 K C 0.043 176.634 176.600 -0.015 0.000 0.942 214 K CA -0.664 55.613 56.287 -0.017 0.000 0.808 214 K CB 2.087 34.561 32.500 -0.043 0.000 1.189 214 K HN 0.470 nan 8.250 nan 0.000 0.428 215 M N 0.000 119.603 119.600 0.005 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.302 55.300 0.003 0.000 0.988 215 M CB 0.000 32.604 32.600 0.007 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411