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 1kdn_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.050 176.094 -0.074 0.000 1.182 6 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 6 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 7 N N 2.519 121.137 118.700 -0.136 0.000 3.167 7 N HA 0.078 4.818 4.740 0.000 0.000 0.318 7 N C 0.049 175.490 175.510 -0.115 0.000 1.268 7 N CA -0.155 52.801 53.050 -0.157 0.000 1.197 7 N CB 0.033 38.294 38.487 -0.376 0.000 1.464 7 N HN 0.595 nan 8.380 nan 0.000 0.555 8 K N 0.443 120.808 120.400 -0.058 0.000 2.478 8 K HA 0.059 4.379 4.320 0.000 0.000 0.205 8 K C -0.012 176.579 176.600 -0.016 0.000 1.033 8 K CA -0.265 56.004 56.287 -0.030 0.000 1.091 8 K CB 0.686 33.166 32.500 -0.034 0.000 0.844 8 K HN 0.447 nan 8.250 nan 0.000 0.507 9 E N 1.961 122.153 120.200 -0.013 0.000 2.437 9 E HA -0.024 4.326 4.350 0.000 0.000 0.263 9 E C -0.634 175.945 176.600 -0.034 0.000 1.030 9 E CA 0.487 56.876 56.400 -0.018 0.000 0.934 9 E CB 0.608 30.299 29.700 -0.014 0.000 0.943 9 E HN 0.084 nan 8.360 nan 0.000 0.444 10 R N 1.845 122.322 120.500 -0.037 0.000 2.744 10 R HA 0.418 4.758 4.340 0.000 0.000 0.279 10 R C -0.864 175.412 176.300 -0.042 0.000 0.977 10 R CA -0.763 55.308 56.100 -0.049 0.000 0.906 10 R CB 2.331 32.607 30.300 -0.039 0.000 1.197 10 R HN 0.444 nan 8.270 nan 0.000 0.463 11 T N 1.170 115.689 114.554 -0.059 0.000 2.906 11 T HA 0.516 4.867 4.350 0.000 0.000 0.295 11 T C -1.680 173.030 174.700 0.017 0.000 1.061 11 T CA -0.574 61.511 62.100 -0.025 0.000 1.000 11 T CB 0.962 69.766 68.868 -0.107 0.000 1.103 11 T HN 0.370 nan 8.240 nan 0.000 0.486 12 F N 4.724 124.643 119.950 -0.051 0.000 2.420 12 F HA 0.789 5.316 4.527 0.000 0.000 0.342 12 F C -1.532 174.240 175.800 -0.047 0.000 1.113 12 F CA -0.869 57.104 58.000 -0.045 0.000 1.059 12 F CB 0.635 39.651 39.000 0.028 0.000 1.128 12 F HN 0.423 nan 8.300 nan 0.000 0.475 13 L N 5.420 126.011 121.223 -1.053 0.000 2.388 13 L HA 0.868 5.208 4.340 0.000 0.000 0.264 13 L C -1.041 175.201 176.870 -1.046 0.000 0.998 13 L CA -1.222 53.150 54.840 -0.780 0.000 0.817 13 L CB 2.101 43.890 42.059 -0.449 0.000 1.338 13 L HN 0.773 nan 8.230 nan 0.000 0.414 14 A N 1.838 124.295 122.820 -0.604 0.000 2.381 14 A HA 0.709 5.029 4.320 0.000 0.000 0.299 14 A C -1.008 176.474 177.584 -0.170 0.000 1.049 14 A CA -0.481 51.270 52.037 -0.476 0.000 0.715 14 A CB 1.677 20.331 19.000 -0.576 0.000 1.222 14 A HN 0.336 nan 8.150 nan 0.000 0.428 15 V N 4.038 123.880 119.914 -0.119 0.000 2.427 15 V HA 0.133 4.253 4.120 0.000 0.000 0.268 15 V C 0.595 176.677 176.094 -0.020 0.000 1.046 15 V CA -0.127 62.155 62.300 -0.031 0.000 0.970 15 V CB 0.556 32.367 31.823 -0.020 0.000 1.001 15 V HN 0.906 nan 8.190 nan 0.000 0.476 16 K N 5.820 126.242 120.400 0.038 0.000 2.149 16 K HA 0.193 4.514 4.320 0.000 0.000 0.245 16 K C -1.553 175.034 176.600 -0.022 0.000 1.024 16 K CA -1.281 55.027 56.287 0.036 0.000 0.899 16 K CB 0.207 32.816 32.500 0.181 0.000 1.038 16 K HN 0.279 nan 8.250 nan 0.000 0.496 17 P HA -0.245 nan 4.420 nan 0.000 0.217 17 P C 0.561 177.871 177.300 0.018 0.000 1.148 17 P CA 1.489 64.484 63.100 -0.176 0.000 0.828 17 P CB 0.059 31.479 31.700 -0.466 0.000 0.783 18 D N -1.105 119.427 120.400 0.221 0.000 2.123 18 D HA -0.087 4.553 4.640 0.000 0.000 0.200 18 D C 2.224 178.590 176.300 0.109 0.000 0.976 18 D CA 1.642 55.789 54.000 0.245 0.000 0.831 18 D CB -1.516 39.492 40.800 0.346 0.000 0.974 18 D HN 0.143 nan 8.370 nan 0.000 0.469 19 G N 1.025 109.878 108.800 0.089 0.000 2.418 19 G HA2 -0.186 3.775 3.960 0.000 0.000 0.217 19 G HA3 -0.186 3.775 3.960 0.000 0.000 0.217 19 G C 1.933 176.825 174.900 -0.013 0.000 1.158 19 G CA 1.220 46.332 45.100 0.019 0.000 0.771 19 G HN 0.290 nan 8.290 nan 0.000 0.545 20 V N 1.512 121.424 119.914 -0.003 0.000 2.343 20 V HA -0.106 4.014 4.120 0.000 0.000 0.247 20 V C 3.310 179.398 176.094 -0.010 0.000 1.051 20 V CA 1.978 64.269 62.300 -0.014 0.000 1.036 20 V CB -0.785 31.027 31.823 -0.018 0.000 0.654 20 V HN 0.467 nan 8.190 nan 0.000 0.451 21 A N -0.048 122.776 122.820 0.006 0.000 1.969 21 A HA -0.176 4.144 4.320 0.000 0.000 0.218 21 A C 2.267 179.853 177.584 0.003 0.000 1.169 21 A CA 1.437 53.481 52.037 0.013 0.000 0.635 21 A CB -0.421 18.601 19.000 0.038 0.000 0.810 21 A HN 0.536 nan 8.150 nan 0.000 0.445 22 R N -1.127 119.369 120.500 -0.006 0.000 2.310 22 R HA 0.220 4.561 4.340 0.000 0.000 0.202 22 R C 0.917 177.183 176.300 -0.057 0.000 0.933 22 R CA 0.443 56.528 56.100 -0.026 0.000 1.054 22 R CB -0.105 30.177 30.300 -0.029 0.000 0.985 22 R HN 0.632 nan 8.270 nan 0.000 0.489 23 G N 1.399 110.166 108.800 -0.055 0.000 2.289 23 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 23 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 23 G C 0.234 175.067 174.900 -0.112 0.000 1.089 23 G CA -0.182 44.880 45.100 -0.064 0.000 0.939 23 G HN 0.323 nan 8.290 nan 0.000 0.499 24 L N -0.651 120.488 121.223 -0.139 0.000 2.858 24 L HA 0.166 4.507 4.340 0.000 0.000 0.251 24 L C 2.431 179.227 176.870 -0.123 0.000 1.149 24 L CA -0.193 54.515 54.840 -0.220 0.000 0.955 24 L CB 0.404 42.245 42.059 -0.363 0.000 1.289 24 L HN 0.216 nan 8.230 nan 0.000 0.542 25 V N 0.833 120.710 119.914 -0.062 0.000 2.255 25 V HA -0.225 3.895 4.120 0.000 0.000 0.247 25 V C 2.598 178.697 176.094 0.009 0.000 1.051 25 V CA 2.451 64.742 62.300 -0.016 0.000 1.018 25 V CB -0.976 30.843 31.823 -0.006 0.000 0.641 25 V HN 0.589 nan 8.190 nan 0.000 0.445 26 G N -0.292 108.506 108.800 -0.003 0.000 2.421 26 G HA2 -0.315 3.646 3.960 0.000 0.000 0.216 26 G HA3 -0.315 3.646 3.960 0.000 0.000 0.216 26 G C 1.486 176.398 174.900 0.020 0.000 1.171 26 G CA 1.053 46.163 45.100 0.017 0.000 0.775 26 G HN 0.574 nan 8.290 nan 0.000 0.543 27 E N 0.597 120.788 120.200 -0.016 0.000 2.085 27 E HA -0.122 4.228 4.350 0.000 0.000 0.194 27 E C 2.321 178.936 176.600 0.026 0.000 0.994 27 E CA 1.078 57.474 56.400 -0.006 0.000 0.801 27 E CB -0.392 29.262 29.700 -0.075 0.000 0.743 27 E HN 0.511 nan 8.360 nan 0.000 0.453 28 I N 0.151 120.739 120.570 0.029 0.000 2.202 28 I HA -0.217 3.953 4.170 0.000 0.000 0.242 28 I C 2.314 178.536 176.117 0.175 0.000 1.091 28 I CA 0.973 62.333 61.300 0.100 0.000 1.368 28 I CB -0.200 37.870 38.000 0.117 0.000 1.058 28 I HN 0.187 nan 8.210 nan 0.000 0.410 29 I N 0.686 121.367 120.570 0.184 0.000 2.208 29 I HA -0.314 3.856 4.170 0.000 0.000 0.245 29 I C 2.765 178.996 176.117 0.190 0.000 1.097 29 I CA 1.359 62.823 61.300 0.274 0.000 1.363 29 I CB -0.536 37.603 38.000 0.231 0.000 1.051 29 I HN 0.202 nan 8.210 nan 0.000 0.413 30 A N 0.918 123.795 122.820 0.096 0.000 1.940 30 A HA -0.214 4.107 4.320 0.000 0.000 0.219 30 A C 2.384 179.951 177.584 -0.029 0.000 1.176 30 A CA 1.486 53.549 52.037 0.042 0.000 0.631 30 A CB -0.564 18.451 19.000 0.025 0.000 0.814 30 A HN 0.342 nan 8.150 nan 0.000 0.446 31 R N -1.893 118.549 120.500 -0.098 0.000 2.081 31 R HA -0.151 4.189 4.340 0.000 0.000 0.235 31 R C 1.920 177.990 176.300 -0.384 0.000 1.131 31 R CA 1.800 57.746 56.100 -0.257 0.000 0.960 31 R CB -0.466 29.624 30.300 -0.350 0.000 0.856 31 R HN 0.679 nan 8.270 nan 0.000 0.436 32 Y N 0.821 121.014 120.300 -0.178 0.000 2.314 32 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 32 Y C 2.125 177.896 175.900 -0.215 0.000 1.129 32 Y CA 0.891 58.786 58.100 -0.341 0.000 1.201 32 Y CB -0.083 37.763 38.460 -1.022 0.000 0.999 32 Y HN 0.099 nan 8.280 nan 0.000 0.541 33 E N 0.249 120.476 120.200 0.045 0.000 2.072 33 E HA -0.181 4.169 4.350 0.000 0.000 0.191 33 E C 1.938 178.529 176.600 -0.015 0.000 0.985 33 E CA 1.016 57.473 56.400 0.096 0.000 0.801 33 E CB -0.091 29.685 29.700 0.127 0.000 0.750 33 E HN 0.428 nan 8.360 nan 0.000 0.452 34 K N 0.772 121.133 120.400 -0.065 0.000 2.147 34 K HA -0.161 4.159 4.320 0.000 0.000 0.205 34 K C 2.082 178.585 176.600 -0.162 0.000 1.049 34 K CA 0.957 57.185 56.287 -0.099 0.000 0.936 34 K CB 0.008 32.447 32.500 -0.101 0.000 0.722 34 K HN -0.161 nan 8.250 nan 0.000 0.446 35 K N -0.285 119.980 120.400 -0.226 0.000 2.211 35 K HA -0.096 4.224 4.320 0.000 0.000 0.203 35 K C 0.995 177.302 176.600 -0.487 0.000 1.050 35 K CA 1.549 57.616 56.287 -0.367 0.000 0.945 35 K CB 0.108 32.357 32.500 -0.418 0.000 0.732 35 K HN 0.301 nan 8.250 nan 0.000 0.451 36 G N -1.783 106.811 108.800 -0.345 0.000 2.192 36 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 36 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 36 G C -0.163 174.660 174.900 -0.128 0.000 0.999 36 G CA -0.155 44.781 45.100 -0.272 0.000 0.659 36 G HN 0.109 nan 8.290 nan 0.000 0.503 37 F N 0.768 120.772 119.950 0.090 0.000 2.410 37 F HA 0.584 5.111 4.527 0.000 0.000 0.334 37 F C 0.928 176.935 175.800 0.344 0.000 1.134 37 F CA -1.009 57.113 58.000 0.203 0.000 1.227 37 F CB 1.361 40.445 39.000 0.140 0.000 1.194 37 F HN -0.042 nan 8.300 nan 0.000 0.571 38 V N 4.312 124.556 119.914 0.549 0.000 2.398 38 V HA 0.234 4.354 4.120 0.000 0.000 0.286 38 V C -0.352 175.827 176.094 0.141 0.000 1.026 38 V CA -0.961 61.532 62.300 0.323 0.000 0.868 38 V CB 1.561 33.498 31.823 0.190 0.000 0.982 38 V HN 0.466 nan 8.190 nan 0.000 0.443 39 L N 6.444 127.617 121.223 -0.084 0.000 2.433 39 L HA 0.218 4.558 4.340 0.000 0.000 0.275 39 L C 0.895 177.586 176.870 -0.299 0.000 1.128 39 L CA 0.694 55.213 54.840 -0.534 0.000 0.875 39 L CB 1.293 43.089 42.059 -0.439 0.000 1.171 39 L HN 0.646 nan 8.230 nan 0.000 0.463 40 V N 1.814 121.520 119.914 -0.345 0.000 3.605 40 V HA 0.673 4.793 4.120 0.000 0.000 0.284 40 V C 0.603 176.522 176.094 -0.292 0.000 1.386 40 V CA 0.514 62.673 62.300 -0.235 0.000 1.053 40 V CB -0.076 31.647 31.823 -0.166 0.000 0.857 40 V HN 0.771 nan 8.190 nan 0.000 0.436 41 G N 0.440 108.986 108.800 -0.424 0.000 2.759 41 G HA2 0.660 4.621 3.960 0.000 0.000 0.297 41 G HA3 0.660 4.621 3.960 0.000 0.000 0.297 41 G C -2.151 172.558 174.900 -0.318 0.000 1.434 41 G CA -0.505 44.301 45.100 -0.490 0.000 0.980 41 G HN 0.599 nan 8.290 nan 0.000 0.531 42 L N 1.116 122.391 121.223 0.088 0.000 2.611 42 L HA 0.854 5.194 4.340 0.000 0.000 0.260 42 L C -1.062 175.962 176.870 0.257 0.000 0.924 42 L CA -0.604 54.335 54.840 0.165 0.000 0.901 42 L CB 1.958 44.012 42.059 -0.008 0.000 1.369 42 L HN 0.910 nan 8.230 nan 0.000 0.415 43 K N 3.222 123.756 120.400 0.224 0.000 2.587 43 K HA 0.483 4.804 4.320 0.000 0.000 0.276 43 K C -2.002 174.624 176.600 0.043 0.000 0.956 43 K CA -0.917 55.426 56.287 0.094 0.000 0.857 43 K CB 1.766 34.282 32.500 0.026 0.000 1.431 43 K HN 0.657 nan 8.250 nan 0.000 0.420 44 Q N 2.846 122.659 119.800 0.022 0.000 2.282 44 Q HA 0.680 5.021 4.340 0.000 0.000 0.260 44 Q C -1.213 174.792 176.000 0.008 0.000 0.964 44 Q CA -0.883 54.929 55.803 0.015 0.000 0.880 44 Q CB 1.278 30.022 28.738 0.010 0.000 1.286 44 Q HN 0.691 nan 8.270 nan 0.000 0.445 45 L N -0.432 120.803 121.223 0.021 0.000 2.720 45 L HA 0.703 5.043 4.340 0.000 0.000 0.261 45 L C -1.508 175.374 176.870 0.020 0.000 1.046 45 L CA -1.248 53.599 54.840 0.012 0.000 0.886 45 L CB 1.600 43.665 42.059 0.009 0.000 1.493 45 L HN 0.294 nan 8.230 nan 0.000 0.407 46 V N 1.190 121.101 119.914 -0.005 0.000 2.318 46 V HA 0.421 4.542 4.120 0.000 0.000 0.271 46 V C -2.040 174.036 176.094 -0.030 0.000 1.030 46 V CA -1.312 60.979 62.300 -0.015 0.000 0.844 46 V CB 0.661 32.467 31.823 -0.028 0.000 1.015 46 V HN 0.649 nan 8.190 nan 0.000 0.460 47 P HA 0.118 nan 4.420 nan 0.000 0.266 47 P C 0.158 177.392 177.300 -0.109 0.000 1.195 47 P CA 0.347 63.390 63.100 -0.094 0.000 0.768 47 P CB 0.373 32.055 31.700 -0.029 0.000 0.838 48 T N 2.025 116.482 114.554 -0.162 0.000 2.913 48 T HA 0.097 4.447 4.350 0.000 0.000 0.287 48 T C 1.371 176.006 174.700 -0.109 0.000 1.008 48 T CA -0.505 61.521 62.100 -0.122 0.000 1.067 48 T CB 0.852 69.638 68.868 -0.136 0.000 0.996 48 T HN 0.379 nan 8.240 nan 0.000 0.513 49 K N 1.425 121.785 120.400 -0.066 0.000 2.074 49 K HA -0.186 4.134 4.320 0.000 0.000 0.209 49 K C 1.321 177.898 176.600 -0.038 0.000 1.048 49 K CA 1.764 58.027 56.287 -0.040 0.000 0.926 49 K CB 0.002 32.490 32.500 -0.020 0.000 0.713 49 K HN 0.506 nan 8.250 nan 0.000 0.444 50 D N 0.825 121.190 120.400 -0.059 0.000 2.104 50 D HA -0.193 4.447 4.640 0.000 0.000 0.194 50 D C 1.929 178.168 176.300 -0.102 0.000 0.994 50 D CA 1.052 55.015 54.000 -0.061 0.000 0.830 50 D CB -0.239 40.514 40.800 -0.078 0.000 0.959 50 D HN 0.188 nan 8.370 nan 0.000 0.452 51 L N 1.071 122.178 121.223 -0.194 0.000 2.027 51 L HA -0.045 4.296 4.340 0.000 0.000 0.206 51 L C 2.199 178.915 176.870 -0.257 0.000 1.074 51 L CA 1.865 56.497 54.840 -0.347 0.000 0.745 51 L CB -0.867 40.846 42.059 -0.576 0.000 0.898 51 L HN -0.033 nan 8.230 nan 0.000 0.433 52 A N -0.795 121.941 122.820 -0.140 0.000 1.902 52 A HA -0.236 4.085 4.320 0.000 0.000 0.217 52 A C 2.184 179.868 177.584 0.168 0.000 1.181 52 A CA 1.891 53.960 52.037 0.052 0.000 0.623 52 A CB -0.676 18.368 19.000 0.073 0.000 0.818 52 A HN 0.623 nan 8.150 nan 0.000 0.443 53 E N -0.013 120.259 120.200 0.120 0.000 2.106 53 E HA -0.109 4.242 4.350 0.000 0.000 0.192 53 E C 2.242 178.987 176.600 0.241 0.000 0.984 53 E CA 1.350 57.908 56.400 0.263 0.000 0.806 53 E CB -0.090 29.758 29.700 0.246 0.000 0.750 53 E HN 0.677 nan 8.360 nan 0.000 0.458 54 S N 0.007 115.762 115.700 0.091 0.000 2.414 54 S HA -0.130 4.340 4.470 0.000 0.000 0.227 54 S C 1.722 176.339 174.600 0.028 0.000 1.022 54 S CA 0.899 59.121 58.200 0.037 0.000 0.958 54 S CB -0.287 62.889 63.200 -0.041 0.000 0.797 54 S HN 0.342 nan 8.310 nan 0.000 0.493 55 H N 1.047 120.075 119.070 -0.070 0.000 2.290 55 H HA -0.096 4.460 4.556 0.001 0.000 0.298 55 H C 0.506 175.771 175.328 -0.105 0.000 1.087 55 H CA 1.702 57.672 56.048 -0.130 0.000 1.291 55 H CB -0.332 29.321 29.762 -0.182 0.000 1.369 55 H HN 0.391 nan 8.280 nan 0.000 0.492 56 Y N 0.288 120.673 120.300 0.142 0.000 2.676 56 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 56 Y C 1.855 177.927 175.900 0.287 0.000 1.128 56 Y CA 0.155 58.403 58.100 0.247 0.000 1.360 56 Y CB -0.635 38.096 38.460 0.451 0.000 1.176 56 Y HN 0.395 nan 8.280 nan 0.000 0.518 57 A N 0.542 123.488 122.820 0.210 0.000 1.948 57 A HA -0.269 4.051 4.320 0.000 0.000 0.220 57 A C 2.150 179.721 177.584 -0.022 0.000 1.177 57 A CA 2.052 54.146 52.037 0.094 0.000 0.636 57 A CB -0.432 18.578 19.000 0.016 0.000 0.815 57 A HN 0.666 nan 8.150 nan 0.000 0.449 58 E N -1.357 118.785 120.200 -0.096 0.000 2.472 58 E HA -0.184 4.166 4.350 0.000 0.000 0.200 58 E C 0.614 177.043 176.600 -0.284 0.000 1.046 58 E CA 1.028 57.293 56.400 -0.224 0.000 0.871 58 E CB -0.359 29.164 29.700 -0.294 0.000 0.806 58 E HN 0.766 nan 8.360 nan 0.000 0.533 59 H N 1.053 120.177 119.070 0.091 0.000 2.672 59 H HA 0.135 4.691 4.556 0.001 0.000 0.277 59 H C 1.400 176.568 175.328 -0.266 0.000 1.074 59 H CA 0.588 56.661 56.048 0.041 0.000 1.173 59 H CB 0.500 30.461 29.762 0.331 0.000 1.558 59 H HN 0.344 nan 8.280 nan 0.000 0.539 60 K N 1.019 121.094 120.400 -0.542 0.000 2.160 60 K HA -0.168 4.152 4.320 0.000 0.000 0.206 60 K C 1.075 177.323 176.600 -0.586 0.000 1.047 60 K CA 1.620 57.190 56.287 -1.195 0.000 0.930 60 K CB 0.058 31.974 32.500 -0.974 0.000 0.720 60 K HN 0.071 nan 8.250 nan 0.000 0.450 61 E N 0.340 120.349 120.200 -0.319 0.000 2.502 61 E HA 0.066 4.416 4.350 0.000 0.000 0.194 61 E C -0.083 176.405 176.600 -0.186 0.000 1.062 61 E CA 0.005 56.286 56.400 -0.198 0.000 0.867 61 E CB 0.319 29.940 29.700 -0.132 0.000 0.888 61 E HN 0.154 nan 8.360 nan 0.000 0.510 62 R N 0.814 121.152 120.500 -0.271 0.000 2.459 62 R HA 0.117 4.457 4.340 0.000 0.000 0.281 62 R C -1.592 174.484 176.300 -0.374 0.000 1.050 62 R CA -1.815 54.031 56.100 -0.423 0.000 1.055 62 R CB -0.127 29.604 30.300 -0.948 0.000 1.045 62 R HN -0.000 nan 8.270 nan 0.000 0.495 63 P HA -0.125 nan 4.420 nan 0.000 0.220 63 P C 0.920 178.209 177.300 -0.018 0.000 1.148 63 P CA 1.311 64.358 63.100 -0.088 0.000 0.803 63 P CB -0.027 31.668 31.700 -0.009 0.000 0.782 64 F N -2.916 117.071 119.950 0.060 0.000 2.743 64 F HA 0.212 4.739 4.527 0.000 0.000 0.297 64 F C 1.967 177.800 175.800 0.055 0.000 1.131 64 F CA -0.839 57.176 58.000 0.024 0.000 1.426 64 F CB -1.709 37.268 39.000 -0.038 0.000 1.116 64 F HN -0.261 nan 8.300 nan 0.000 0.583 65 F N 2.472 122.340 119.950 -0.137 0.000 2.091 65 F HA -0.024 4.503 4.527 0.001 0.000 0.299 65 F C 2.366 178.215 175.800 0.082 0.000 1.103 65 F CA 1.838 59.842 58.000 0.006 0.000 1.228 65 F CB -0.859 38.098 39.000 -0.073 0.000 0.984 65 F HN 0.086 nan 8.300 nan 0.000 0.477 66 G N -0.575 108.278 108.800 0.088 0.000 2.446 66 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 66 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 66 G C 1.913 176.789 174.900 -0.040 0.000 1.168 66 G CA 0.723 45.818 45.100 -0.009 0.000 0.771 66 G HN 0.642 nan 8.290 nan 0.000 0.551 67 G N 0.503 109.320 108.800 0.029 0.000 2.408 67 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 67 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 67 G C 1.724 176.653 174.900 0.050 0.000 1.150 67 G CA 0.967 46.091 45.100 0.041 0.000 0.776 67 G HN 0.384 nan 8.290 nan 0.000 0.542 68 L N 0.924 122.163 121.223 0.027 0.000 1.989 68 L HA -0.038 4.303 4.340 0.000 0.000 0.211 68 L C 2.950 179.835 176.870 0.026 0.000 1.071 68 L CA 1.551 56.397 54.840 0.010 0.000 0.749 68 L CB -0.729 41.294 42.059 -0.060 0.000 0.890 68 L HN 0.084 nan 8.230 nan 0.000 0.431 69 V N -0.926 118.903 119.914 -0.142 0.000 2.332 69 V HA -0.283 3.837 4.120 0.000 0.000 0.248 69 V C 2.595 178.681 176.094 -0.012 0.000 1.055 69 V CA 1.938 64.168 62.300 -0.116 0.000 1.038 69 V CB -0.701 30.901 31.823 -0.368 0.000 0.651 69 V HN 0.509 nan 8.190 nan 0.000 0.450 70 S N -0.605 115.097 115.700 0.004 0.000 2.402 70 S HA -0.146 4.324 4.470 0.000 0.000 0.229 70 S C 1.728 176.394 174.600 0.111 0.000 1.021 70 S CA 1.614 59.842 58.200 0.046 0.000 0.974 70 S CB -0.365 62.865 63.200 0.051 0.000 0.800 70 S HN 0.625 nan 8.310 nan 0.000 0.484 71 F N 1.797 121.746 119.950 -0.002 0.000 2.128 71 F HA 0.096 4.624 4.527 0.000 0.000 0.295 71 F C 1.813 177.644 175.800 0.050 0.000 1.100 71 F CA 0.602 58.613 58.000 0.018 0.000 1.260 71 F CB -0.542 38.464 39.000 0.010 0.000 1.009 71 F HN 0.112 nan 8.300 nan 0.000 0.476 72 I N 0.484 120.992 120.570 -0.103 0.000 2.567 72 I HA -0.207 3.963 4.170 0.000 0.000 0.257 72 I C 2.046 178.103 176.117 -0.099 0.000 1.184 72 I CA 1.939 63.161 61.300 -0.131 0.000 1.451 72 I CB -0.489 37.634 38.000 0.205 0.000 1.089 72 I HN 0.393 nan 8.210 nan 0.000 0.441 73 T N -3.408 111.109 114.554 -0.062 0.000 3.122 73 T HA 0.092 4.443 4.350 0.000 0.000 0.250 73 T C 1.646 176.309 174.700 -0.061 0.000 1.067 73 T CA 0.423 62.493 62.100 -0.050 0.000 0.966 73 T CB -0.523 68.327 68.868 -0.030 0.000 1.002 73 T HN 0.371 nan 8.240 nan 0.000 0.542 74 S N -0.014 115.626 115.700 -0.100 0.000 2.558 74 S HA 0.538 5.008 4.470 0.000 0.000 0.217 74 S C 1.018 175.574 174.600 -0.073 0.000 0.975 74 S CA 0.109 58.270 58.200 -0.065 0.000 0.912 74 S CB -0.096 63.090 63.200 -0.023 0.000 0.776 74 S HN 0.901 nan 8.310 nan 0.000 0.526 75 G N 0.444 109.178 108.800 -0.109 0.000 2.488 75 G HA2 0.526 4.487 3.960 0.000 0.000 0.301 75 G HA3 0.526 4.487 3.960 0.000 0.000 0.301 75 G C -3.570 171.287 174.900 -0.072 0.000 1.339 75 G CA -1.136 43.918 45.100 -0.077 0.000 0.803 75 G HN 0.063 nan 8.290 nan 0.000 0.482 76 P HA 0.418 nan 4.420 nan 0.000 0.268 76 P C -0.605 176.674 177.300 -0.034 0.000 1.208 76 P CA -0.196 62.888 63.100 -0.027 0.000 0.777 76 P CB 1.237 32.926 31.700 -0.019 0.000 0.875 77 V N 2.645 122.556 119.914 -0.005 0.000 2.760 77 V HA 0.318 4.438 4.120 0.000 0.000 0.309 77 V C -0.259 175.831 176.094 -0.008 0.000 1.077 77 V CA -0.836 61.459 62.300 -0.008 0.000 0.910 77 V CB 2.459 34.311 31.823 0.049 0.000 1.008 77 V HN 0.435 nan 8.190 nan 0.000 0.424 78 V N 2.570 122.462 119.914 -0.037 0.000 2.350 78 V HA 0.963 5.084 4.120 0.000 0.000 0.276 78 V C 0.217 176.259 176.094 -0.088 0.000 1.028 78 V CA -0.370 61.913 62.300 -0.029 0.000 0.860 78 V CB 1.090 32.907 31.823 -0.010 0.000 0.990 78 V HN 1.086 nan 8.190 nan 0.000 0.453 79 A N 7.870 130.661 122.820 -0.047 0.000 2.306 79 A HA 0.988 5.308 4.320 0.000 0.000 0.314 79 A C -0.146 177.517 177.584 0.133 0.000 1.164 79 A CA -0.637 51.356 52.037 -0.073 0.000 0.822 79 A CB 1.096 20.141 19.000 0.075 0.000 1.130 79 A HN 1.591 nan 8.150 nan 0.000 0.496 80 M N 1.498 121.037 119.600 -0.101 0.000 2.534 80 M HA 0.690 5.170 4.480 0.000 0.000 0.280 80 M C -1.679 174.394 176.300 -0.378 0.000 1.217 80 M CA -0.850 54.334 55.300 -0.193 0.000 0.893 80 M CB 1.670 34.128 32.600 -0.238 0.000 1.730 80 M HN 0.883 nan 8.290 nan 0.000 0.483 81 V N 1.870 121.475 119.914 -0.515 0.000 2.531 81 V HA 0.721 4.842 4.120 0.000 0.000 0.301 81 V C -2.066 173.740 176.094 -0.479 0.000 1.034 81 V CA -0.226 61.834 62.300 -0.399 0.000 0.865 81 V CB 1.841 33.460 31.823 -0.340 0.000 0.995 81 V HN 0.808 nan 8.190 nan 0.000 0.424 82 F N 4.139 123.947 119.950 -0.237 0.000 2.458 82 F HA 0.683 5.210 4.527 0.000 0.000 0.330 82 F C 0.343 176.042 175.800 -0.168 0.000 1.082 82 F CA -0.256 57.635 58.000 -0.181 0.000 0.995 82 F CB 1.907 40.763 39.000 -0.240 0.000 1.170 82 F HN 0.668 nan 8.300 nan 0.000 0.478 83 E N 1.257 121.532 120.200 0.126 0.000 2.248 83 E HA 0.711 5.061 4.350 0.000 0.000 0.267 83 E C -0.794 175.935 176.600 0.215 0.000 0.877 83 E CA -0.691 55.753 56.400 0.074 0.000 0.759 83 E CB 2.071 31.798 29.700 0.045 0.000 1.182 83 E HN 0.842 nan 8.360 nan 0.000 0.418 84 G N 2.695 111.594 108.800 0.165 0.000 2.325 84 G HA2 0.061 4.022 3.960 0.000 0.000 0.297 84 G HA3 0.061 4.022 3.960 0.000 0.000 0.297 84 G C -1.498 173.584 174.900 0.303 0.000 1.448 84 G CA -1.028 44.328 45.100 0.426 0.000 0.838 84 G HN 0.515 nan 8.290 nan 0.000 0.579 85 K N 0.147 120.807 120.400 0.434 0.000 2.453 85 K HA 0.411 4.731 4.320 0.000 0.000 0.280 85 K C 1.334 178.114 176.600 0.299 0.000 1.045 85 K CA 1.213 57.678 56.287 0.297 0.000 1.059 85 K CB -0.033 32.706 32.500 0.399 0.000 0.901 85 K HN 2.114 nan 8.250 nan 0.000 0.475 86 G N 3.006 111.891 108.800 0.141 0.000 2.321 86 G HA2 -0.283 3.678 3.960 0.000 0.000 0.287 86 G HA3 -0.283 3.678 3.960 0.000 0.000 0.287 86 G C 0.605 175.525 174.900 0.034 0.000 1.018 86 G CA 0.389 45.548 45.100 0.097 0.000 0.855 86 G HN 0.585 nan 8.290 nan 0.000 0.507 87 V N -0.585 119.242 119.914 -0.145 0.000 2.407 87 V HA -0.200 3.920 4.120 0.000 0.000 0.248 87 V C 2.779 178.692 176.094 -0.301 0.000 1.055 87 V CA 2.758 64.723 62.300 -0.558 0.000 1.049 87 V CB -0.171 31.168 31.823 -0.807 0.000 0.662 87 V HN 0.427 nan 8.190 nan 0.000 0.455 88 V N 0.558 120.382 119.914 -0.150 0.000 2.233 88 V HA -0.279 3.841 4.120 0.000 0.000 0.247 88 V C 2.800 178.871 176.094 -0.038 0.000 1.050 88 V CA 2.505 64.755 62.300 -0.082 0.000 1.010 88 V CB -1.331 30.472 31.823 -0.032 0.000 0.637 88 V HN 0.652 nan 8.190 nan 0.000 0.444 89 A N -1.061 121.756 122.820 -0.005 0.000 1.930 89 A HA -0.202 4.119 4.320 0.000 0.000 0.217 89 A C 2.542 180.153 177.584 0.045 0.000 1.175 89 A CA 2.082 54.133 52.037 0.023 0.000 0.627 89 A CB -0.736 18.285 19.000 0.034 0.000 0.815 89 A HN 0.485 nan 8.150 nan 0.000 0.443 90 S N -0.205 115.536 115.700 0.069 0.000 2.356 90 S HA -0.058 4.412 4.470 0.000 0.000 0.223 90 S C 2.176 176.871 174.600 0.159 0.000 1.032 90 S CA 1.581 59.869 58.200 0.146 0.000 1.005 90 S CB -0.472 62.915 63.200 0.313 0.000 0.867 90 S HN 0.823 nan 8.310 nan 0.000 0.449 91 A N 1.752 124.640 122.820 0.113 0.000 2.019 91 A HA -0.024 4.296 4.320 0.000 0.000 0.219 91 A C 2.259 179.926 177.584 0.138 0.000 1.164 91 A CA 0.967 53.128 52.037 0.206 0.000 0.644 91 A CB -0.486 18.481 19.000 -0.055 0.000 0.805 91 A HN 0.468 nan 8.150 nan 0.000 0.449 92 R N -1.173 119.361 120.500 0.057 0.000 2.073 92 R HA -0.060 4.280 4.340 0.000 0.000 0.229 92 R C 2.049 178.379 176.300 0.049 0.000 1.120 92 R CA 1.303 57.426 56.100 0.038 0.000 0.967 92 R CB -0.833 29.480 30.300 0.021 0.000 0.862 92 R HN 0.531 nan 8.270 nan 0.000 0.436 93 L N 0.907 122.163 121.223 0.054 0.000 2.083 93 L HA -0.087 4.254 4.340 0.000 0.000 0.209 93 L C 2.131 179.020 176.870 0.031 0.000 1.083 93 L CA 1.656 56.519 54.840 0.039 0.000 0.752 93 L CB -0.336 41.749 42.059 0.043 0.000 0.899 93 L HN 0.096 nan 8.230 nan 0.000 0.433 94 M N -1.552 118.078 119.600 0.050 0.000 2.319 94 M HA -0.139 4.341 4.480 0.000 0.000 0.265 94 M C 2.126 178.439 176.300 0.021 0.000 1.068 94 M CA 1.464 56.766 55.300 0.002 0.000 1.118 94 M CB -0.200 32.366 32.600 -0.058 0.000 1.395 94 M HN 0.245 nan 8.290 nan 0.000 0.435 95 I N -0.458 120.157 120.570 0.075 0.000 2.333 95 I HA -0.032 4.138 4.170 0.000 0.000 0.246 95 I C 1.458 177.600 176.117 0.042 0.000 1.106 95 I CA 1.080 62.427 61.300 0.078 0.000 1.411 95 I CB -0.196 37.850 38.000 0.077 0.000 1.082 95 I HN 0.497 nan 8.210 nan 0.000 0.420 96 G N 0.133 108.949 108.800 0.027 0.000 2.358 96 G HA2 -0.100 3.860 3.960 0.000 0.000 0.198 96 G HA3 -0.100 3.860 3.960 0.000 0.000 0.198 96 G C -0.540 174.370 174.900 0.017 0.000 1.220 96 G CA -0.258 44.849 45.100 0.012 0.000 1.187 96 G HN 0.395 nan 8.290 nan 0.000 0.544 97 V N -3.216 116.705 119.914 0.012 0.000 3.181 97 V HA 0.861 4.981 4.120 0.000 0.000 0.314 97 V C 1.535 177.635 176.094 0.011 0.000 1.173 97 V CA 0.822 63.130 62.300 0.013 0.000 1.052 97 V CB 0.832 32.660 31.823 0.008 0.000 1.123 97 V HN 1.307 nan 8.190 nan 0.000 0.454 98 T N 0.507 115.064 114.554 0.006 0.000 2.684 98 T HA -0.156 4.194 4.350 0.000 0.000 0.267 98 T C 0.935 175.616 174.700 -0.031 0.000 1.036 98 T CA 2.218 64.309 62.100 -0.014 0.000 1.148 98 T CB -0.532 68.317 68.868 -0.032 0.000 0.863 98 T HN 0.826 nan 8.240 nan 0.000 0.436 99 N N 1.957 120.640 118.700 -0.028 0.000 2.401 99 N HA 0.082 4.823 4.740 0.000 0.000 0.255 99 N C -2.228 173.270 175.510 -0.019 0.000 1.110 99 N CA -1.825 51.206 53.050 -0.032 0.000 0.949 99 N CB 1.561 40.031 38.487 -0.029 0.000 1.110 99 N HN -0.038 nan 8.380 nan 0.000 0.490 100 P HA -0.138 nan 4.420 nan 0.000 0.216 100 P C 1.120 178.411 177.300 -0.015 0.000 1.150 100 P CA 0.961 64.057 63.100 -0.006 0.000 0.837 100 P CB 0.273 31.976 31.700 0.005 0.000 0.786 101 L N -1.444 119.768 121.223 -0.018 0.000 2.265 101 L HA -0.124 4.216 4.340 0.000 0.000 0.215 101 L C 2.113 178.971 176.870 -0.020 0.000 1.117 101 L CA 1.302 56.130 54.840 -0.020 0.000 0.782 101 L CB -0.760 41.288 42.059 -0.019 0.000 0.914 101 L HN -0.018 nan 8.230 nan 0.000 0.441 102 A N -1.591 121.218 122.820 -0.018 0.000 2.308 102 A HA 0.157 4.477 4.320 0.000 0.000 0.217 102 A C 1.074 178.648 177.584 -0.017 0.000 1.216 102 A CA -0.105 51.922 52.037 -0.016 0.000 0.864 102 A CB 0.045 19.038 19.000 -0.012 0.000 0.902 102 A HN 0.225 nan 8.150 nan 0.000 0.499 103 S N 0.935 116.623 115.700 -0.020 0.000 2.548 103 S HA 0.524 4.994 4.470 0.000 0.000 0.277 103 S C 0.530 175.109 174.600 -0.035 0.000 1.315 103 S CA -0.105 58.082 58.200 -0.022 0.000 1.050 103 S CB 1.133 64.322 63.200 -0.018 0.000 0.918 103 S HN 0.644 nan 8.310 nan 0.000 0.497 104 A N 4.712 127.511 122.820 -0.035 0.000 2.407 104 A HA 0.487 4.807 4.320 0.000 0.000 0.248 104 A C -2.291 175.254 177.584 -0.065 0.000 1.082 104 A CA -1.461 50.550 52.037 -0.043 0.000 0.785 104 A CB -0.434 18.544 19.000 -0.036 0.000 1.020 104 A HN 0.521 nan 8.150 nan 0.000 0.489 105 P HA 0.245 nan 4.420 nan 0.000 0.267 105 P C 0.883 178.124 177.300 -0.099 0.000 1.205 105 P CA 1.455 64.496 63.100 -0.098 0.000 0.765 105 P CB 0.898 32.547 31.700 -0.084 0.000 0.828 106 G N 1.807 110.529 108.800 -0.131 0.000 2.278 106 G HA2 -0.194 3.766 3.960 0.000 0.000 0.210 106 G HA3 -0.194 3.766 3.960 0.000 0.000 0.210 106 G C 0.279 175.109 174.900 -0.117 0.000 1.000 106 G CA 0.226 45.255 45.100 -0.118 0.000 0.635 106 G HN 0.836 nan 8.290 nan 0.000 0.495 107 S N 0.164 115.802 115.700 -0.104 0.000 2.652 107 S HA 0.728 5.199 4.470 0.000 0.000 0.270 107 S C 1.550 176.099 174.600 -0.084 0.000 1.243 107 S CA -0.142 58.014 58.200 -0.074 0.000 0.999 107 S CB 1.714 64.890 63.200 -0.041 0.000 0.973 107 S HN 0.330 nan 8.310 nan 0.000 0.544 108 I N 0.877 121.441 120.570 -0.009 0.000 2.179 108 I HA -0.150 4.020 4.170 0.000 0.000 0.242 108 I C 2.915 179.097 176.117 0.108 0.000 1.088 108 I CA 1.298 62.658 61.300 0.100 0.000 1.357 108 I CB -0.312 37.793 38.000 0.175 0.000 1.051 108 I HN 0.680 nan 8.210 nan 0.000 0.409 109 R N 0.526 121.068 120.500 0.070 0.000 2.115 109 R HA -0.062 4.279 4.340 0.000 0.000 0.230 109 R C 2.382 178.681 176.300 -0.002 0.000 1.111 109 R CA 1.213 57.351 56.100 0.063 0.000 0.976 109 R CB -0.564 29.764 30.300 0.047 0.000 0.870 109 R HN 0.450 nan 8.270 nan 0.000 0.445 110 G N 0.823 109.591 108.800 -0.054 0.000 2.422 110 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 110 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 110 G C 0.807 175.607 174.900 -0.166 0.000 1.140 110 G CA 0.724 45.771 45.100 -0.089 0.000 0.775 110 G HN 0.193 nan 8.290 nan 0.000 0.545 111 D N -0.303 119.909 120.400 -0.314 0.000 2.249 111 D HA 0.059 4.700 4.640 0.000 0.000 0.205 111 D C 1.292 177.185 176.300 -0.677 0.000 0.962 111 D CA 0.565 54.197 54.000 -0.613 0.000 0.860 111 D CB 0.020 40.173 40.800 -1.077 0.000 0.955 111 D HN 0.393 nan 8.370 nan 0.000 0.505 112 F N -0.402 119.545 119.950 -0.005 0.000 2.767 112 F HA 0.366 4.893 4.527 0.000 0.000 0.323 112 F C 1.258 177.060 175.800 0.003 0.000 1.091 112 F CA -0.450 57.550 58.000 0.001 0.000 1.192 112 F CB 0.614 39.619 39.000 0.008 0.000 1.056 112 F HN -0.232 nan 8.300 nan 0.000 0.571 113 G N -0.345 108.538 108.800 0.140 0.000 2.473 113 G HA2 0.543 4.503 3.960 0.000 0.000 0.321 113 G HA3 0.543 4.503 3.960 0.000 0.000 0.321 113 G C -0.182 174.739 174.900 0.035 0.000 1.200 113 G CA -0.322 44.831 45.100 0.087 0.000 0.963 113 G HN -0.140 nan 8.290 nan 0.000 0.483 114 V N -0.177 119.749 119.914 0.019 0.000 3.408 114 V HA 0.214 4.335 4.120 0.000 0.000 0.263 114 V C -0.276 175.808 176.094 -0.018 0.000 1.503 114 V CA 0.397 62.697 62.300 -0.001 0.000 1.046 114 V CB 1.067 32.891 31.823 0.001 0.000 0.851 114 V HN 0.607 nan 8.190 nan 0.000 0.435 115 D N -0.877 119.507 120.400 -0.028 0.000 2.481 115 D HA 0.422 5.062 4.640 0.000 0.000 0.244 115 D C 0.850 177.107 176.300 -0.071 0.000 1.057 115 D CA -0.204 53.763 54.000 -0.054 0.000 0.848 115 D CB 2.722 43.479 40.800 -0.071 0.000 1.388 115 D HN -0.175 nan 8.370 nan 0.000 0.475 116 V N 2.499 122.359 119.914 -0.090 0.000 2.407 116 V HA -0.055 4.065 4.120 0.000 0.000 0.248 116 V C 2.150 178.146 176.094 -0.163 0.000 1.055 116 V CA 2.239 64.467 62.300 -0.120 0.000 1.049 116 V CB -0.480 31.254 31.823 -0.148 0.000 0.662 116 V HN 0.738 nan 8.190 nan 0.000 0.455 117 G N -0.588 108.099 108.800 -0.189 0.000 2.712 117 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 117 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 117 G C 0.992 175.701 174.900 -0.318 0.000 1.142 117 G CA -0.108 44.839 45.100 -0.255 0.000 0.789 117 G HN 0.313 nan 8.290 nan 0.000 0.535 118 R N 1.185 121.555 120.500 -0.217 0.000 2.868 118 R HA 0.149 4.490 4.340 0.000 0.000 0.289 118 R C -0.179 176.109 176.300 -0.019 0.000 1.443 118 R CA -0.399 55.601 56.100 -0.166 0.000 1.651 118 R CB 0.205 30.414 30.300 -0.151 0.000 1.242 118 R HN 0.399 nan 8.270 nan 0.000 0.621 119 N N 0.882 119.598 118.700 0.027 0.000 2.380 119 N HA 0.065 4.806 4.740 0.000 0.000 0.255 119 N C 0.781 176.359 175.510 0.112 0.000 1.158 119 N CA -0.413 52.673 53.050 0.060 0.000 0.878 119 N CB -0.143 38.361 38.487 0.028 0.000 1.138 119 N HN 0.382 nan 8.380 nan 0.000 0.509 120 I N -1.796 118.858 120.570 0.140 0.000 4.135 120 I HA -0.371 3.799 4.170 0.000 0.000 0.105 120 I C 0.308 176.503 176.117 0.131 0.000 0.503 120 I CA 1.812 63.194 61.300 0.136 0.000 1.179 120 I CB -0.927 37.149 38.000 0.128 0.000 1.044 120 I HN 0.439 nan 8.210 nan 0.000 0.188 121 I N -1.399 119.254 120.570 0.139 0.000 2.913 121 I HA 0.517 4.687 4.170 0.000 0.000 0.302 121 I C -0.751 175.463 176.117 0.162 0.000 1.246 121 I CA -0.756 60.618 61.300 0.123 0.000 1.010 121 I CB 2.063 40.123 38.000 0.100 0.000 1.259 121 I HN 0.207 nan 8.210 nan 0.000 0.434 122 H N 4.260 123.373 119.070 0.072 0.000 2.569 122 H HA 0.835 5.391 4.556 0.000 0.000 0.357 122 H C -0.930 174.421 175.328 0.038 0.000 1.153 122 H CA -0.297 55.834 56.048 0.138 0.000 1.193 122 H CB 2.116 32.027 29.762 0.248 0.000 1.602 122 H HN 0.719 nan 8.280 nan 0.000 0.523 123 G N 2.018 110.309 108.800 -0.850 0.000 2.701 123 G HA2 0.385 4.345 3.960 0.000 0.000 0.300 123 G HA3 0.385 4.345 3.960 0.000 0.000 0.300 123 G C -1.113 173.489 174.900 -0.496 0.000 1.410 123 G CA -0.841 43.946 45.100 -0.521 0.000 1.014 123 G HN 0.695 nan 8.290 nan 0.000 0.509 124 S N 0.406 116.051 115.700 -0.092 0.000 2.558 124 S HA 0.120 4.590 4.470 0.000 0.000 0.288 124 S C 0.960 175.575 174.600 0.026 0.000 1.318 124 S CA 0.362 58.623 58.200 0.103 0.000 1.056 124 S CB 1.108 64.417 63.200 0.180 0.000 0.853 124 S HN 0.802 nan 8.310 nan 0.000 0.505 125 D N -0.283 120.157 120.400 0.068 0.000 2.349 125 D HA 0.100 4.740 4.640 0.000 0.000 0.214 125 D C 0.412 176.740 176.300 0.045 0.000 1.063 125 D CA -0.055 53.976 54.000 0.052 0.000 0.847 125 D CB -0.006 40.840 40.800 0.078 0.000 0.933 125 D HN 0.401 nan 8.370 nan 0.000 0.513 126 S N -1.996 113.732 115.700 0.047 0.000 2.587 126 S HA 0.297 4.767 4.470 0.000 0.000 0.269 126 S C 0.518 175.139 174.600 0.035 0.000 1.154 126 S CA -0.519 57.703 58.200 0.036 0.000 0.824 126 S CB 1.268 64.490 63.200 0.036 0.000 1.118 126 S HN -0.195 nan 8.310 nan 0.000 0.462 127 V N 1.414 121.343 119.914 0.025 0.000 2.490 127 V HA -0.119 4.001 4.120 0.000 0.000 0.250 127 V C 2.443 178.554 176.094 0.028 0.000 1.061 127 V CA 2.458 64.772 62.300 0.022 0.000 1.064 127 V CB -1.266 30.566 31.823 0.014 0.000 0.670 127 V HN 0.912 nan 8.190 nan 0.000 0.461 128 E N 0.180 120.396 120.200 0.026 0.000 2.047 128 E HA -0.148 4.203 4.350 0.000 0.000 0.191 128 E C 2.462 179.081 176.600 0.031 0.000 0.987 128 E CA 1.593 58.008 56.400 0.024 0.000 0.799 128 E CB -0.386 29.325 29.700 0.018 0.000 0.752 128 E HN 0.447 nan 8.360 nan 0.000 0.449 129 S N 0.081 115.806 115.700 0.042 0.000 2.383 129 S HA -0.120 4.351 4.470 0.000 0.000 0.227 129 S C 2.017 176.668 174.600 0.085 0.000 1.026 129 S CA 0.865 59.100 58.200 0.058 0.000 0.981 129 S CB -0.287 62.959 63.200 0.077 0.000 0.818 129 S HN 0.402 nan 8.310 nan 0.000 0.472 130 A N 2.769 125.644 122.820 0.091 0.000 1.877 130 A HA -0.158 4.162 4.320 0.000 0.000 0.216 130 A C 1.918 179.555 177.584 0.088 0.000 1.186 130 A CA 1.607 53.714 52.037 0.117 0.000 0.620 130 A CB -0.743 18.306 19.000 0.082 0.000 0.822 130 A HN 0.461 nan 8.150 nan 0.000 0.443 131 N N -0.531 118.201 118.700 0.054 0.000 2.166 131 N HA -0.163 4.577 4.740 0.000 0.000 0.186 131 N C 1.872 177.405 175.510 0.037 0.000 1.019 131 N CA 1.418 54.492 53.050 0.040 0.000 0.856 131 N CB -0.474 38.029 38.487 0.025 0.000 0.993 131 N HN 0.634 nan 8.380 nan 0.000 0.426 132 R N 1.417 121.937 120.500 0.033 0.000 2.066 132 R HA -0.050 4.290 4.340 0.000 0.000 0.232 132 R C 1.598 177.910 176.300 0.020 0.000 1.131 132 R CA 1.280 57.392 56.100 0.020 0.000 0.955 132 R CB 0.021 30.328 30.300 0.011 0.000 0.851 132 R HN 0.268 nan 8.270 nan 0.000 0.432 133 E N 0.279 120.494 120.200 0.025 0.000 2.106 133 E HA -0.151 4.199 4.350 0.000 0.000 0.192 133 E C 2.079 178.621 176.600 -0.096 0.000 0.984 133 E CA 1.242 57.620 56.400 -0.037 0.000 0.806 133 E CB -0.060 29.605 29.700 -0.058 0.000 0.750 133 E HN 0.398 nan 8.360 nan 0.000 0.458 134 I N 1.186 121.770 120.570 0.024 0.000 2.179 134 I HA -0.273 3.897 4.170 0.000 0.000 0.242 134 I C 2.465 178.684 176.117 0.170 0.000 1.088 134 I CA 1.051 62.434 61.300 0.138 0.000 1.357 134 I CB -0.252 37.819 38.000 0.118 0.000 1.051 134 I HN 0.088 nan 8.210 nan 0.000 0.409 135 A N 0.185 123.061 122.820 0.093 0.000 2.067 135 A HA -0.115 4.205 4.320 0.000 0.000 0.219 135 A C 2.315 179.926 177.584 0.044 0.000 1.158 135 A CA 1.081 53.162 52.037 0.074 0.000 0.661 135 A CB -0.545 18.477 19.000 0.037 0.000 0.801 135 A HN 0.415 nan 8.150 nan 0.000 0.452 136 L N -2.367 118.870 121.223 0.024 0.000 2.049 136 L HA -0.123 4.217 4.340 0.000 0.000 0.203 136 L C 2.344 179.120 176.870 -0.156 0.000 1.074 136 L CA 1.273 56.061 54.840 -0.085 0.000 0.749 136 L CB -0.222 41.772 42.059 -0.108 0.000 0.907 136 L HN 0.658 nan 8.230 nan 0.000 0.439 137 W N -1.311 119.879 121.300 -0.184 0.000 2.640 137 W HA 0.062 4.722 4.660 0.000 0.000 0.268 137 W C 0.292 176.638 176.519 -0.289 0.000 1.263 137 W CA -0.296 56.915 57.345 -0.224 0.000 1.344 137 W CB -0.020 29.311 29.460 -0.215 0.000 1.093 137 W HN -0.146 nan 8.180 nan 0.000 0.603 138 F N 0.633 120.678 119.950 0.159 0.000 2.532 138 F HA 0.392 4.920 4.527 0.000 0.000 0.321 138 F C 0.263 176.090 175.800 0.046 0.000 1.089 138 F CA -1.479 56.585 58.000 0.106 0.000 0.926 138 F CB 1.255 40.325 39.000 0.116 0.000 1.168 138 F HN -0.562 nan 8.300 nan 0.000 0.459 139 K N 3.426 123.938 120.400 0.187 0.000 2.154 139 K HA 0.310 4.630 4.320 0.000 0.000 0.264 139 K C -1.912 174.766 176.600 0.129 0.000 1.008 139 K CA -1.414 54.938 56.287 0.109 0.000 0.937 139 K CB 0.311 32.846 32.500 0.058 0.000 1.002 139 K HN 0.166 nan 8.250 nan 0.000 0.469 140 P HA -0.251 nan 4.420 nan 0.000 0.216 140 P C 0.599 177.930 177.300 0.052 0.000 1.150 140 P CA 1.279 64.415 63.100 0.059 0.000 0.843 140 P CB 0.175 31.897 31.700 0.037 0.000 0.787 141 E N 0.149 120.380 120.200 0.052 0.000 2.511 141 E HA -0.146 4.205 4.350 0.000 0.000 0.196 141 E C 1.060 177.695 176.600 0.058 0.000 1.066 141 E CA 0.897 57.323 56.400 0.043 0.000 0.871 141 E CB -0.598 29.122 29.700 0.033 0.000 0.863 141 E HN 0.399 nan 8.360 nan 0.000 0.520 142 E N 0.569 120.828 120.200 0.099 0.000 2.474 142 E HA 0.199 4.549 4.350 0.000 0.000 0.194 142 E C 0.182 176.839 176.600 0.094 0.000 1.041 142 E CA -0.053 56.434 56.400 0.146 0.000 0.874 142 E CB 0.410 30.285 29.700 0.291 0.000 0.914 142 E HN 0.245 nan 8.360 nan 0.000 0.498 143 L N 1.713 122.954 121.223 0.031 0.000 2.317 143 L HA 0.353 4.694 4.340 0.000 0.000 0.281 143 L C 0.081 176.927 176.870 -0.039 0.000 1.024 143 L CA -0.802 54.004 54.840 -0.056 0.000 0.810 143 L CB 1.597 43.608 42.059 -0.080 0.000 1.240 143 L HN -0.061 nan 8.230 nan 0.000 0.427 144 L N 2.024 123.211 121.223 -0.060 0.000 2.514 144 L HA 0.030 4.370 4.340 0.000 0.000 0.280 144 L C 1.053 177.906 176.870 -0.028 0.000 1.223 144 L CA 0.345 55.162 54.840 -0.038 0.000 0.864 144 L CB 0.648 42.681 42.059 -0.044 0.000 1.118 144 L HN 0.770 nan 8.230 nan 0.000 0.494 145 T N -0.452 114.093 114.554 -0.015 0.000 3.018 145 T HA 0.022 4.373 4.350 0.000 0.000 0.246 145 T C 0.575 175.271 174.700 -0.006 0.000 1.026 145 T CA 0.310 62.404 62.100 -0.010 0.000 1.081 145 T CB 0.244 69.110 68.868 -0.004 0.000 0.970 145 T HN 0.370 nan 8.240 nan 0.000 0.475 146 E N 2.562 122.760 120.200 -0.003 0.000 2.055 146 E HA 0.350 4.700 4.350 0.000 0.000 0.274 146 E C -1.329 175.274 176.600 0.006 0.000 0.949 146 E CA -0.124 56.278 56.400 0.002 0.000 0.775 146 E CB 1.191 30.894 29.700 0.005 0.000 1.097 146 E HN 0.067 nan 8.360 nan 0.000 0.404 147 V N 5.040 124.960 119.914 0.010 0.000 2.350 147 V HA 0.248 4.368 4.120 0.000 0.000 0.276 147 V C -0.366 175.750 176.094 0.037 0.000 1.028 147 V CA -0.764 61.550 62.300 0.023 0.000 0.860 147 V CB 1.133 32.971 31.823 0.024 0.000 0.990 147 V HN 0.395 nan 8.190 nan 0.000 0.453 148 K N 6.342 126.770 120.400 0.046 0.000 2.478 148 K HA 0.480 4.800 4.320 0.000 0.000 0.236 148 K C -2.293 174.355 176.600 0.080 0.000 1.021 148 K CA -1.181 55.140 56.287 0.056 0.000 1.010 148 K CB 0.733 33.257 32.500 0.040 0.000 1.331 148 K HN 0.478 nan 8.250 nan 0.000 0.470 149 P HA 0.109 nan 4.420 nan 0.000 0.276 149 P C -0.542 176.823 177.300 0.109 0.000 1.252 149 P CA -0.653 62.538 63.100 0.152 0.000 0.802 149 P CB 0.685 32.556 31.700 0.285 0.000 1.035 150 N N 2.181 120.919 118.700 0.064 0.000 2.359 150 N HA -0.045 4.695 4.740 0.000 0.000 0.261 150 N C -1.184 174.345 175.510 0.032 0.000 1.267 150 N CA -0.747 52.318 53.050 0.024 0.000 0.864 150 N CB 0.519 38.993 38.487 -0.021 0.000 1.063 150 N HN 0.254 nan 8.380 nan 0.000 0.474 151 P HA -0.057 nan 4.420 nan 0.000 0.234 151 P C 0.183 177.497 177.300 0.023 0.000 1.167 151 P CA 0.850 63.978 63.100 0.048 0.000 0.763 151 P CB 0.391 32.114 31.700 0.038 0.000 0.835 152 N N -0.524 118.167 118.700 -0.014 0.000 2.336 152 N HA 0.106 4.846 4.740 0.000 0.000 0.189 152 N C 1.661 177.115 175.510 -0.094 0.000 1.113 152 N CA 0.192 53.218 53.050 -0.039 0.000 0.858 152 N CB 0.077 38.538 38.487 -0.044 0.000 0.970 152 N HN 0.272 nan 8.380 nan 0.000 0.471 153 L N -0.452 120.680 121.223 -0.150 0.000 2.209 153 L HA 0.040 4.381 4.340 0.000 0.000 0.207 153 L C -0.117 176.452 176.870 -0.501 0.000 1.094 153 L CA 0.854 55.467 54.840 -0.378 0.000 0.790 153 L CB 0.061 41.778 42.059 -0.570 0.000 0.932 153 L HN 0.030 nan 8.230 nan 0.000 0.447 154 Y N -0.791 119.510 120.300 0.001 0.000 2.485 154 Y HA 0.346 4.897 4.550 0.001 0.000 0.345 154 Y C 0.288 176.192 175.900 0.007 0.000 0.998 154 Y CA -1.327 56.778 58.100 0.008 0.000 1.059 154 Y CB 1.265 39.737 38.460 0.019 0.000 1.234 154 Y HN -0.113 nan 8.280 nan 0.000 0.461 155 E N 0.000 120.318 120.200 0.196 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.464 56.400 0.107 0.000 0.976 155 E CB 0.000 29.747 29.700 0.077 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440