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 1s5z_1_B 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 0.000 176.037 176.094 -0.095 0.000 1.182 6 V CA 0.000 62.261 62.300 -0.064 0.000 1.235 6 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 7 N N 2.271 120.855 118.700 -0.194 0.000 2.501 7 N HA 0.035 4.771 4.740 -0.006 0.000 0.195 7 N C 0.804 176.231 175.510 -0.138 0.000 1.213 7 N CA 0.247 53.113 53.050 -0.306 0.000 0.864 7 N CB 0.139 38.138 38.487 -0.814 0.000 0.999 7 N HN 0.434 nan 8.380 nan 0.000 0.454 8 K N 0.982 121.337 120.400 -0.075 0.000 2.358 8 K HA 0.112 4.429 4.320 -0.006 0.000 0.197 8 K C 0.212 176.805 176.600 -0.011 0.000 1.025 8 K CA -0.127 56.142 56.287 -0.030 0.000 1.104 8 K CB 0.328 32.809 32.500 -0.032 0.000 0.855 8 K HN 0.197 nan 8.250 nan 0.000 0.531 9 E N 0.979 121.175 120.200 -0.007 0.000 2.442 9 E HA -0.036 4.310 4.350 -0.006 0.000 0.262 9 E C -0.671 175.919 176.600 -0.017 0.000 1.004 9 E CA 0.420 56.815 56.400 -0.008 0.000 0.928 9 E CB 0.515 30.213 29.700 -0.003 0.000 0.937 9 E HN 0.081 nan 8.360 nan 0.000 0.446 10 R N 1.805 122.287 120.500 -0.029 0.000 2.807 10 R HA 0.453 4.789 4.340 -0.006 0.000 0.276 10 R C -0.952 175.318 176.300 -0.051 0.000 0.979 10 R CA -0.756 55.316 56.100 -0.047 0.000 0.928 10 R CB 2.391 32.667 30.300 -0.040 0.000 1.191 10 R HN 0.476 nan 8.270 nan 0.000 0.471 11 T N 1.002 115.511 114.554 -0.075 0.000 2.903 11 T HA 0.477 4.824 4.350 -0.006 0.000 0.299 11 T C -1.724 172.967 174.700 -0.016 0.000 1.093 11 T CA -0.571 61.497 62.100 -0.054 0.000 1.002 11 T CB 0.948 69.728 68.868 -0.146 0.000 1.127 11 T HN 0.379 nan 8.240 nan 0.000 0.488 12 F N 4.752 124.652 119.950 -0.082 0.000 2.415 12 F HA 0.768 5.292 4.527 -0.005 0.000 0.348 12 F C -1.410 174.335 175.800 -0.092 0.000 1.119 12 F CA -0.699 57.259 58.000 -0.070 0.000 1.069 12 F CB 0.589 39.587 39.000 -0.002 0.000 1.124 12 F HN 0.400 nan 8.300 nan 0.000 0.472 13 L N 5.901 126.529 121.223 -0.992 0.000 2.381 13 L HA 0.850 5.187 4.340 -0.006 0.000 0.268 13 L C -0.951 175.284 176.870 -1.059 0.000 0.997 13 L CA -1.105 53.272 54.840 -0.771 0.000 0.818 13 L CB 2.069 43.843 42.059 -0.476 0.000 1.310 13 L HN 0.777 nan 8.230 nan 0.000 0.416 14 A N 2.438 124.881 122.820 -0.628 0.000 2.402 14 A HA 0.674 4.990 4.320 -0.006 0.000 0.291 14 A C -1.003 176.485 177.584 -0.159 0.000 1.051 14 A CA -0.467 51.276 52.037 -0.491 0.000 0.716 14 A CB 1.609 20.255 19.000 -0.590 0.000 1.223 14 A HN 0.336 nan 8.150 nan 0.000 0.425 15 V N 3.834 123.686 119.914 -0.102 0.000 2.405 15 V HA 0.132 4.248 4.120 -0.006 0.000 0.264 15 V C 0.590 176.692 176.094 0.013 0.000 1.048 15 V CA -0.093 62.202 62.300 -0.008 0.000 0.966 15 V CB 0.175 31.999 31.823 0.002 0.000 1.015 15 V HN 0.905 nan 8.190 nan 0.000 0.477 16 K N 5.737 126.183 120.400 0.076 0.000 2.149 16 K HA 0.199 4.515 4.320 -0.006 0.000 0.245 16 K C -1.474 175.154 176.600 0.046 0.000 1.024 16 K CA -1.192 55.156 56.287 0.100 0.000 0.899 16 K CB 0.131 32.783 32.500 0.253 0.000 1.038 16 K HN 0.246 nan 8.250 nan 0.000 0.496 17 P HA -0.277 nan 4.420 nan 0.000 0.218 17 P C 0.444 177.750 177.300 0.009 0.000 1.152 17 P CA 1.625 64.614 63.100 -0.186 0.000 0.857 17 P CB 0.056 31.381 31.700 -0.625 0.000 0.787 18 D N -1.502 119.041 120.400 0.239 0.000 2.123 18 D HA -0.077 4.559 4.640 -0.006 0.000 0.200 18 D C 2.242 178.621 176.300 0.132 0.000 0.976 18 D CA 1.637 55.799 54.000 0.270 0.000 0.831 18 D CB -1.529 39.494 40.800 0.372 0.000 0.974 18 D HN 0.146 nan 8.370 nan 0.000 0.469 19 G N 1.054 109.924 108.800 0.116 0.000 2.418 19 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.217 19 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.217 19 G C 1.923 176.830 174.900 0.013 0.000 1.158 19 G CA 1.243 46.375 45.100 0.053 0.000 0.771 19 G HN 0.288 nan 8.290 nan 0.000 0.545 20 V N 1.571 121.495 119.914 0.017 0.000 2.307 20 V HA -0.105 4.012 4.120 -0.006 0.000 0.245 20 V C 3.331 179.423 176.094 -0.003 0.000 1.045 20 V CA 1.987 64.286 62.300 -0.001 0.000 1.024 20 V CB -0.926 30.893 31.823 -0.006 0.000 0.651 20 V HN 0.456 nan 8.190 nan 0.000 0.449 21 A N -0.070 122.756 122.820 0.010 0.000 2.024 21 A HA -0.199 4.118 4.320 -0.006 0.000 0.220 21 A C 2.220 179.809 177.584 0.008 0.000 1.164 21 A CA 1.545 53.589 52.037 0.013 0.000 0.643 21 A CB -0.457 18.562 19.000 0.032 0.000 0.806 21 A HN 0.561 nan 8.150 nan 0.000 0.451 22 R N -1.115 119.387 120.500 0.004 0.000 2.334 22 R HA 0.245 4.581 4.340 -0.006 0.000 0.220 22 R C 0.905 177.172 176.300 -0.054 0.000 0.917 22 R CA 0.400 56.490 56.100 -0.016 0.000 1.073 22 R CB -0.118 30.176 30.300 -0.010 0.000 1.056 22 R HN 0.600 nan 8.270 nan 0.000 0.506 23 G N 1.562 110.332 108.800 -0.049 0.000 2.314 23 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.292 23 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.292 23 G C 0.262 175.092 174.900 -0.116 0.000 1.059 23 G CA -0.093 44.968 45.100 -0.065 0.000 0.982 23 G HN 0.348 nan 8.290 nan 0.000 0.505 24 L N -0.568 120.579 121.223 -0.127 0.000 2.808 24 L HA 0.157 4.493 4.340 -0.006 0.000 0.246 24 L C 2.405 179.215 176.870 -0.099 0.000 1.153 24 L CA -0.241 54.481 54.840 -0.196 0.000 0.956 24 L CB 0.406 42.304 42.059 -0.269 0.000 1.270 24 L HN 0.233 nan 8.230 nan 0.000 0.528 25 V N 0.669 120.554 119.914 -0.048 0.000 2.261 25 V HA -0.217 3.899 4.120 -0.006 0.000 0.246 25 V C 2.599 178.702 176.094 0.016 0.000 1.047 25 V CA 2.425 64.723 62.300 -0.004 0.000 1.015 25 V CB -1.025 30.800 31.823 0.004 0.000 0.642 25 V HN 0.583 nan 8.190 nan 0.000 0.446 26 G N -0.327 108.473 108.800 0.001 0.000 2.418 26 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.217 26 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.217 26 G C 1.484 176.395 174.900 0.017 0.000 1.158 26 G CA 1.100 46.210 45.100 0.018 0.000 0.771 26 G HN 0.557 nan 8.290 nan 0.000 0.545 27 E N 0.574 120.760 120.200 -0.023 0.000 2.070 27 E HA -0.159 4.188 4.350 -0.006 0.000 0.197 27 E C 2.283 178.894 176.600 0.018 0.000 1.004 27 E CA 1.111 57.498 56.400 -0.022 0.000 0.805 27 E CB -0.391 29.234 29.700 -0.125 0.000 0.744 27 E HN 0.339 nan 8.360 nan 0.000 0.451 28 I N 0.505 121.092 120.570 0.028 0.000 2.202 28 I HA -0.185 3.982 4.170 -0.006 0.000 0.242 28 I C 2.374 178.583 176.117 0.153 0.000 1.091 28 I CA 1.049 62.402 61.300 0.088 0.000 1.368 28 I CB -0.489 37.588 38.000 0.128 0.000 1.058 28 I HN 0.217 nan 8.210 nan 0.000 0.410 29 I N 0.270 120.949 120.570 0.181 0.000 2.208 29 I HA -0.345 3.822 4.170 -0.006 0.000 0.245 29 I C 2.586 178.822 176.117 0.197 0.000 1.097 29 I CA 1.424 62.889 61.300 0.275 0.000 1.363 29 I CB -0.560 37.576 38.000 0.227 0.000 1.051 29 I HN 0.201 nan 8.210 nan 0.000 0.413 30 A N 0.866 123.745 122.820 0.098 0.000 1.902 30 A HA -0.215 4.101 4.320 -0.006 0.000 0.217 30 A C 2.389 179.965 177.584 -0.014 0.000 1.181 30 A CA 1.508 53.575 52.037 0.050 0.000 0.623 30 A CB -0.558 18.459 19.000 0.028 0.000 0.818 30 A HN 0.333 nan 8.150 nan 0.000 0.443 31 R N -1.927 118.521 120.500 -0.088 0.000 2.081 31 R HA -0.154 4.182 4.340 -0.006 0.000 0.235 31 R C 1.989 178.089 176.300 -0.334 0.000 1.131 31 R CA 1.810 57.770 56.100 -0.233 0.000 0.960 31 R CB -0.489 29.603 30.300 -0.347 0.000 0.856 31 R HN 0.660 nan 8.270 nan 0.000 0.436 32 Y N 1.008 121.198 120.300 -0.183 0.000 2.263 32 Y HA -0.115 4.432 4.550 -0.005 0.000 0.292 32 Y C 2.189 177.972 175.900 -0.195 0.000 1.130 32 Y CA 1.063 58.948 58.100 -0.358 0.000 1.179 32 Y CB -0.160 37.609 38.460 -1.151 0.000 0.998 32 Y HN 0.115 nan 8.280 nan 0.000 0.532 33 E N 0.207 120.454 120.200 0.078 0.000 2.051 33 E HA -0.197 4.149 4.350 -0.006 0.000 0.192 33 E C 1.995 178.606 176.600 0.018 0.000 0.991 33 E CA 1.227 57.711 56.400 0.139 0.000 0.799 33 E CB -0.133 29.660 29.700 0.156 0.000 0.748 33 E HN 0.443 nan 8.360 nan 0.000 0.449 34 K N 0.802 121.182 120.400 -0.033 0.000 2.147 34 K HA -0.168 4.149 4.320 -0.006 0.000 0.205 34 K C 2.109 178.631 176.600 -0.130 0.000 1.049 34 K CA 1.004 57.248 56.287 -0.072 0.000 0.936 34 K CB -0.054 32.401 32.500 -0.075 0.000 0.722 34 K HN -0.135 nan 8.250 nan 0.000 0.446 35 K N -0.025 120.272 120.400 -0.173 0.000 2.147 35 K HA -0.131 4.185 4.320 -0.006 0.000 0.205 35 K C 1.101 177.453 176.600 -0.415 0.000 1.049 35 K CA 1.771 57.886 56.287 -0.287 0.000 0.936 35 K CB 0.028 32.352 32.500 -0.294 0.000 0.722 35 K HN 0.308 nan 8.250 nan 0.000 0.446 36 G N -2.035 106.578 108.800 -0.311 0.000 2.229 36 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.189 36 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.189 36 G C -0.166 174.630 174.900 -0.173 0.000 1.000 36 G CA -0.165 44.766 45.100 -0.283 0.000 0.663 36 G HN 0.115 nan 8.290 nan 0.000 0.493 37 F N 1.087 121.096 119.950 0.099 0.000 2.459 37 F HA 0.552 5.076 4.527 -0.004 0.000 0.346 37 F C 1.006 177.031 175.800 0.374 0.000 1.128 37 F CA -0.715 57.419 58.000 0.222 0.000 1.268 37 F CB 1.257 40.359 39.000 0.171 0.000 1.161 37 F HN -0.039 nan 8.300 nan 0.000 0.583 38 V N 4.420 124.664 119.914 0.551 0.000 2.427 38 V HA 0.221 4.337 4.120 -0.006 0.000 0.286 38 V C -0.302 175.849 176.094 0.096 0.000 1.034 38 V CA -0.933 61.553 62.300 0.310 0.000 0.893 38 V CB 1.543 33.469 31.823 0.172 0.000 0.982 38 V HN 0.509 nan 8.190 nan 0.000 0.452 39 L N 6.601 127.721 121.223 -0.172 0.000 2.369 39 L HA 0.280 4.616 4.340 -0.006 0.000 0.279 39 L C 0.813 177.461 176.870 -0.370 0.000 1.108 39 L CA 0.550 54.980 54.840 -0.683 0.000 0.852 39 L CB 1.208 42.944 42.059 -0.539 0.000 1.169 39 L HN 0.619 nan 8.230 nan 0.000 0.452 40 V N 2.008 121.681 119.914 -0.402 0.000 3.578 40 V HA 0.708 4.825 4.120 -0.006 0.000 0.290 40 V C 0.581 176.481 176.094 -0.324 0.000 1.376 40 V CA 0.446 62.586 62.300 -0.267 0.000 1.083 40 V CB -0.310 31.395 31.823 -0.198 0.000 0.911 40 V HN 0.833 nan 8.190 nan 0.000 0.433 41 G N 0.298 108.832 108.800 -0.443 0.000 2.702 41 G HA2 0.644 4.600 3.960 -0.006 0.000 0.296 41 G HA3 0.644 4.600 3.960 -0.006 0.000 0.296 41 G C -2.164 172.538 174.900 -0.330 0.000 1.463 41 G CA -0.425 44.367 45.100 -0.514 0.000 0.890 41 G HN 0.649 nan 8.290 nan 0.000 0.534 42 L N 0.881 122.138 121.223 0.056 0.000 2.643 42 L HA 0.852 5.189 4.340 -0.006 0.000 0.257 42 L C -1.296 175.726 176.870 0.253 0.000 0.922 42 L CA -0.582 54.356 54.840 0.164 0.000 0.909 42 L CB 2.011 44.068 42.059 -0.003 0.000 1.424 42 L HN 1.025 nan 8.230 nan 0.000 0.422 43 K N 3.161 123.686 120.400 0.208 0.000 2.653 43 K HA 0.399 4.715 4.320 -0.006 0.000 0.274 43 K C -2.101 174.535 176.600 0.059 0.000 0.974 43 K CA -0.921 55.431 56.287 0.108 0.000 0.868 43 K CB 1.341 33.893 32.500 0.085 0.000 1.408 43 K HN 0.684 nan 8.250 nan 0.000 0.397 44 Q N 3.517 123.338 119.800 0.036 0.000 2.256 44 Q HA 0.707 5.043 4.340 -0.006 0.000 0.257 44 Q C -1.096 174.915 176.000 0.018 0.000 0.936 44 Q CA -0.856 54.963 55.803 0.027 0.000 0.903 44 Q CB 1.163 29.911 28.738 0.017 0.000 1.263 44 Q HN 0.679 nan 8.270 nan 0.000 0.440 45 L N -0.242 120.998 121.223 0.028 0.000 2.671 45 L HA 0.678 5.015 4.340 -0.006 0.000 0.259 45 L C -1.566 175.313 176.870 0.014 0.000 1.021 45 L CA -1.255 53.592 54.840 0.012 0.000 0.871 45 L CB 1.673 43.735 42.059 0.004 0.000 1.472 45 L HN 0.336 nan 8.230 nan 0.000 0.410 46 V N 1.586 121.489 119.914 -0.017 0.000 2.311 46 V HA 0.408 4.525 4.120 -0.006 0.000 0.275 46 V C -2.011 174.050 176.094 -0.056 0.000 1.022 46 V CA -1.326 60.956 62.300 -0.031 0.000 0.830 46 V CB 0.729 32.528 31.823 -0.040 0.000 1.012 46 V HN 0.664 nan 8.190 nan 0.000 0.452 47 P HA 0.121 nan 4.420 nan 0.000 0.265 47 P C 0.337 177.549 177.300 -0.146 0.000 1.187 47 P CA 0.225 63.231 63.100 -0.155 0.000 0.766 47 P CB 0.325 31.942 31.700 -0.138 0.000 0.820 48 T N -0.366 114.074 114.554 -0.190 0.000 2.874 48 T HA 0.204 4.551 4.350 -0.006 0.000 0.281 48 T C 1.186 175.812 174.700 -0.123 0.000 0.994 48 T CA -0.665 61.352 62.100 -0.137 0.000 1.015 48 T CB 0.921 69.705 68.868 -0.140 0.000 1.028 48 T HN 0.150 nan 8.240 nan 0.000 0.523 49 K N 0.579 120.931 120.400 -0.079 0.000 2.020 49 K HA -0.161 4.156 4.320 -0.006 0.000 0.212 49 K C 1.670 178.238 176.600 -0.052 0.000 1.050 49 K CA 1.915 58.172 56.287 -0.050 0.000 0.929 49 K CB -0.761 31.722 32.500 -0.027 0.000 0.714 49 K HN 0.689 nan 8.250 nan 0.000 0.443 50 D N 0.719 121.079 120.400 -0.067 0.000 2.097 50 D HA -0.181 4.455 4.640 -0.006 0.000 0.195 50 D C 1.991 178.219 176.300 -0.119 0.000 0.989 50 D CA 0.799 54.760 54.000 -0.066 0.000 0.827 50 D CB -0.186 40.571 40.800 -0.071 0.000 0.966 50 D HN 0.104 nan 8.370 nan 0.000 0.456 51 L N 1.317 122.411 121.223 -0.216 0.000 2.013 51 L HA -0.180 4.156 4.340 -0.006 0.000 0.212 51 L C 2.214 178.887 176.870 -0.328 0.000 1.073 51 L CA 2.153 56.762 54.840 -0.385 0.000 0.753 51 L CB -0.840 40.867 42.059 -0.585 0.000 0.890 51 L HN -0.031 nan 8.230 nan 0.000 0.432 52 A N -0.721 121.973 122.820 -0.209 0.000 1.877 52 A HA -0.238 4.078 4.320 -0.006 0.000 0.216 52 A C 2.139 179.772 177.584 0.082 0.000 1.186 52 A CA 1.877 53.887 52.037 -0.045 0.000 0.620 52 A CB -0.767 18.244 19.000 0.018 0.000 0.822 52 A HN 0.648 nan 8.150 nan 0.000 0.443 53 E N 0.011 120.257 120.200 0.076 0.000 2.160 53 E HA -0.126 4.220 4.350 -0.006 0.000 0.195 53 E C 2.244 178.990 176.600 0.243 0.000 0.991 53 E CA 1.300 57.846 56.400 0.244 0.000 0.810 53 E CB -0.167 29.681 29.700 0.248 0.000 0.742 53 E HN 0.609 nan 8.360 nan 0.000 0.466 54 S N 0.111 115.857 115.700 0.077 0.000 2.357 54 S HA -0.152 4.315 4.470 -0.006 0.000 0.221 54 S C 1.803 176.419 174.600 0.026 0.000 1.031 54 S CA 1.101 59.317 58.200 0.027 0.000 0.982 54 S CB -0.312 62.849 63.200 -0.064 0.000 0.853 54 S HN 0.373 nan 8.310 nan 0.000 0.458 55 H N 0.508 119.501 119.070 -0.128 0.000 2.319 55 H HA -0.115 4.437 4.556 -0.006 0.000 0.297 55 H C 0.757 175.971 175.328 -0.191 0.000 1.097 55 H CA 1.802 57.732 56.048 -0.196 0.000 1.285 55 H CB -0.260 29.324 29.762 -0.296 0.000 1.368 55 H HN 0.417 nan 8.280 nan 0.000 0.495 56 Y N -0.132 120.203 120.300 0.059 0.000 2.532 56 Y HA 0.383 4.929 4.550 -0.006 0.000 0.283 56 Y C 2.061 178.109 175.900 0.246 0.000 1.181 56 Y CA 0.207 58.348 58.100 0.067 0.000 1.256 56 Y CB -0.509 38.061 38.460 0.183 0.000 1.112 56 Y HN 0.376 nan 8.280 nan 0.000 0.521 57 A N 0.827 123.797 122.820 0.250 0.000 1.971 57 A HA -0.325 3.991 4.320 -0.006 0.000 0.222 57 A C 2.202 179.819 177.584 0.055 0.000 1.182 57 A CA 2.262 54.389 52.037 0.151 0.000 0.649 57 A CB -0.537 18.494 19.000 0.052 0.000 0.818 57 A HN 0.684 nan 8.150 nan 0.000 0.458 58 E N -0.926 119.285 120.200 0.017 0.000 2.333 58 E HA -0.217 4.130 4.350 -0.006 0.000 0.198 58 E C 1.028 177.720 176.600 0.154 0.000 1.007 58 E CA 1.467 57.875 56.400 0.014 0.000 0.845 58 E CB -0.540 29.130 29.700 -0.050 0.000 0.766 58 E HN 0.901 nan 8.360 nan 0.000 0.507 59 H N 0.624 119.803 119.070 0.182 0.000 2.542 59 H HA 0.171 4.723 4.556 -0.006 0.000 0.283 59 H C 1.293 176.508 175.328 -0.189 0.000 1.059 59 H CA 0.016 56.152 56.048 0.147 0.000 1.162 59 H CB 0.477 30.512 29.762 0.456 0.000 1.539 59 H HN 0.203 nan 8.280 nan 0.000 0.543 60 K N 0.928 121.027 120.400 -0.501 0.000 2.362 60 K HA -0.162 4.154 4.320 -0.006 0.000 0.202 60 K C 0.807 176.948 176.600 -0.766 0.000 1.045 60 K CA 1.446 56.891 56.287 -1.403 0.000 0.936 60 K CB 0.152 32.166 32.500 -0.811 0.000 0.747 60 K HN 0.308 nan 8.250 nan 0.000 0.467 61 E N 0.979 120.948 120.200 -0.386 0.000 2.364 61 E HA 0.056 4.402 4.350 -0.006 0.000 0.196 61 E C 0.202 176.651 176.600 -0.250 0.000 0.990 61 E CA 0.243 56.490 56.400 -0.254 0.000 0.886 61 E CB 0.263 29.867 29.700 -0.159 0.000 0.866 61 E HN 0.351 nan 8.360 nan 0.000 0.493 62 R N 1.723 122.017 120.500 -0.343 0.000 2.390 62 R HA 0.150 4.487 4.340 -0.006 0.000 0.291 62 R C -1.733 174.230 176.300 -0.561 0.000 1.070 62 R CA -1.547 54.214 56.100 -0.565 0.000 1.014 62 R CB 0.190 29.844 30.300 -1.076 0.000 1.007 62 R HN -0.191 nan 8.270 nan 0.000 0.466 63 P HA -0.220 nan 4.420 nan 0.000 0.218 63 P C 0.699 177.948 177.300 -0.085 0.000 1.152 63 P CA 1.467 64.469 63.100 -0.164 0.000 0.857 63 P CB 0.007 31.665 31.700 -0.071 0.000 0.787 64 F N -3.342 116.636 119.950 0.046 0.000 2.748 64 F HA 0.140 4.664 4.527 -0.006 0.000 0.299 64 F C 1.898 177.723 175.800 0.043 0.000 1.154 64 F CA -0.442 57.569 58.000 0.018 0.000 1.446 64 F CB -1.821 37.160 39.000 -0.033 0.000 1.112 64 F HN -0.162 nan 8.300 nan 0.000 0.584 65 F N 2.366 122.234 119.950 -0.137 0.000 2.120 65 F HA -0.056 4.468 4.527 -0.006 0.000 0.300 65 F C 2.388 178.212 175.800 0.040 0.000 1.095 65 F CA 1.878 59.878 58.000 -0.001 0.000 1.249 65 F CB -0.757 38.199 39.000 -0.074 0.000 0.995 65 F HN 0.087 nan 8.300 nan 0.000 0.480 66 G N -0.531 108.317 108.800 0.080 0.000 2.442 66 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.219 66 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.219 66 G C 1.859 176.729 174.900 -0.050 0.000 1.141 66 G CA 0.721 45.815 45.100 -0.010 0.000 0.763 66 G HN 0.629 nan 8.290 nan 0.000 0.554 67 G N 0.889 109.694 108.800 0.008 0.000 2.404 67 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.215 67 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.215 67 G C 1.802 176.700 174.900 -0.004 0.000 1.174 67 G CA 0.672 45.786 45.100 0.023 0.000 0.780 67 G HN 0.411 nan 8.290 nan 0.000 0.537 68 L N 0.340 121.503 121.223 -0.101 0.000 2.079 68 L HA -0.122 4.215 4.340 -0.006 0.000 0.210 68 L C 2.984 179.776 176.870 -0.129 0.000 1.081 68 L CA 0.580 55.271 54.840 -0.248 0.000 0.752 68 L CB -0.444 41.159 42.059 -0.759 0.000 0.896 68 L HN 0.111 nan 8.230 nan 0.000 0.433 69 V N -1.475 118.315 119.914 -0.206 0.000 2.379 69 V HA -0.251 3.866 4.120 -0.006 0.000 0.245 69 V C 2.620 178.718 176.094 0.007 0.000 1.044 69 V CA 1.911 64.158 62.300 -0.089 0.000 1.036 69 V CB -0.243 31.407 31.823 -0.288 0.000 0.664 69 V HN 0.419 nan 8.190 nan 0.000 0.453 70 S N -0.588 115.118 115.700 0.009 0.000 2.368 70 S HA -0.188 4.279 4.470 -0.006 0.000 0.225 70 S C 1.902 176.561 174.600 0.098 0.000 1.030 70 S CA 1.707 59.936 58.200 0.047 0.000 0.999 70 S CB -0.389 62.844 63.200 0.055 0.000 0.844 70 S HN 0.555 nan 8.310 nan 0.000 0.459 71 F N 1.663 121.621 119.950 0.012 0.000 2.163 71 F HA 0.178 4.702 4.527 -0.006 0.000 0.297 71 F C 1.856 177.700 175.800 0.072 0.000 1.094 71 F CA 1.144 59.167 58.000 0.037 0.000 1.290 71 F CB -0.405 38.617 39.000 0.035 0.000 1.017 71 F HN 0.232 nan 8.300 nan 0.000 0.483 72 I N 0.057 120.659 120.570 0.052 0.000 2.756 72 I HA -0.187 3.979 4.170 -0.006 0.000 0.262 72 I C 1.483 177.568 176.117 -0.052 0.000 1.225 72 I CA 1.665 62.972 61.300 0.012 0.000 1.472 72 I CB -0.280 37.898 38.000 0.297 0.000 1.094 72 I HN 0.362 nan 8.210 nan 0.000 0.454 73 T N -3.631 110.890 114.554 -0.055 0.000 3.092 73 T HA 0.112 4.459 4.350 -0.006 0.000 0.258 73 T C 1.523 176.170 174.700 -0.089 0.000 1.031 73 T CA 0.327 62.390 62.100 -0.063 0.000 0.925 73 T CB -0.159 68.684 68.868 -0.041 0.000 1.036 73 T HN 0.356 nan 8.240 nan 0.000 0.544 74 S N 0.059 115.667 115.700 -0.153 0.000 2.527 74 S HA 0.534 5.000 4.470 -0.006 0.000 0.222 74 S C 1.062 175.580 174.600 -0.137 0.000 0.985 74 S CA 0.082 58.201 58.200 -0.135 0.000 0.921 74 S CB 0.009 63.121 63.200 -0.147 0.000 0.772 74 S HN 0.863 nan 8.310 nan 0.000 0.529 75 G N 1.113 109.814 108.800 -0.164 0.000 2.548 75 G HA2 0.543 4.500 3.960 -0.006 0.000 0.301 75 G HA3 0.543 4.500 3.960 -0.006 0.000 0.301 75 G C -3.493 171.353 174.900 -0.091 0.000 1.349 75 G CA -1.186 43.845 45.100 -0.115 0.000 0.792 75 G HN 0.055 nan 8.290 nan 0.000 0.481 76 P HA 0.412 nan 4.420 nan 0.000 0.271 76 P C -0.654 176.631 177.300 -0.025 0.000 1.216 76 P CA -0.040 63.041 63.100 -0.031 0.000 0.776 76 P CB 1.731 33.419 31.700 -0.020 0.000 0.881 77 V N 3.323 123.243 119.914 0.010 0.000 2.735 77 V HA 0.245 4.361 4.120 -0.006 0.000 0.310 77 V C 0.101 176.210 176.094 0.025 0.000 1.061 77 V CA -0.824 61.490 62.300 0.025 0.000 0.913 77 V CB 2.557 34.436 31.823 0.094 0.000 1.005 77 V HN 0.244 nan 8.190 nan 0.000 0.428 78 V N 3.953 123.863 119.914 -0.007 0.000 2.311 78 V HA 0.666 4.783 4.120 -0.006 0.000 0.275 78 V C 0.500 176.554 176.094 -0.068 0.000 1.022 78 V CA -0.390 61.904 62.300 -0.009 0.000 0.830 78 V CB 1.245 33.067 31.823 -0.000 0.000 1.012 78 V HN 0.990 nan 8.190 nan 0.000 0.452 79 A N 7.686 130.485 122.820 -0.035 0.000 2.310 79 A HA 0.992 5.308 4.320 -0.006 0.000 0.299 79 A C -0.224 177.444 177.584 0.139 0.000 1.147 79 A CA -0.427 51.555 52.037 -0.092 0.000 0.818 79 A CB 0.806 19.824 19.000 0.029 0.000 1.096 79 A HN 0.953 nan 8.150 nan 0.000 0.495 80 M N 0.574 120.128 119.600 -0.076 0.000 2.682 80 M HA 0.701 5.177 4.480 -0.006 0.000 0.272 80 M C -1.821 174.275 176.300 -0.341 0.000 1.232 80 M CA -0.838 54.388 55.300 -0.123 0.000 0.849 80 M CB 1.939 34.435 32.600 -0.174 0.000 1.695 80 M HN 0.224 nan 8.290 nan 0.000 0.481 81 V N 1.530 121.145 119.914 -0.499 0.000 2.577 81 V HA 0.638 4.754 4.120 -0.006 0.000 0.303 81 V C -1.472 174.330 176.094 -0.486 0.000 1.042 81 V CA -0.322 61.730 62.300 -0.415 0.000 0.872 81 V CB 1.845 33.378 31.823 -0.483 0.000 0.998 81 V HN 0.732 nan 8.190 nan 0.000 0.423 82 F N 2.151 121.941 119.950 -0.268 0.000 2.522 82 F HA 0.625 5.149 4.527 -0.006 0.000 0.324 82 F C 0.255 175.949 175.800 -0.177 0.000 1.077 82 F CA -0.465 57.408 58.000 -0.212 0.000 0.944 82 F CB 2.037 40.852 39.000 -0.309 0.000 1.175 82 F HN 0.522 nan 8.300 nan 0.000 0.468 83 E N 1.408 121.697 120.200 0.148 0.000 2.222 83 E HA 0.728 5.075 4.350 -0.006 0.000 0.267 83 E C -0.705 176.082 176.600 0.313 0.000 0.884 83 E CA -0.681 55.791 56.400 0.120 0.000 0.764 83 E CB 2.059 31.800 29.700 0.069 0.000 1.169 83 E HN 0.856 nan 8.360 nan 0.000 0.413 84 G N 2.739 111.704 108.800 0.276 0.000 2.325 84 G HA2 0.039 3.995 3.960 -0.006 0.000 0.297 84 G HA3 0.039 3.995 3.960 -0.006 0.000 0.297 84 G C -1.494 173.626 174.900 0.366 0.000 1.448 84 G CA -1.015 44.400 45.100 0.526 0.000 0.838 84 G HN 0.487 nan 8.290 nan 0.000 0.579 85 K N 0.144 120.781 120.400 0.395 0.000 2.451 85 K HA 0.404 4.720 4.320 -0.006 0.000 0.280 85 K C 1.384 178.156 176.600 0.286 0.000 1.020 85 K CA 1.063 57.489 56.287 0.232 0.000 1.008 85 K CB 0.077 32.717 32.500 0.232 0.000 0.917 85 K HN 2.063 nan 8.250 nan 0.000 0.478 86 G N 3.018 111.905 108.800 0.144 0.000 2.337 86 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.290 86 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.290 86 G C 0.672 175.620 174.900 0.079 0.000 1.003 86 G CA 0.549 45.714 45.100 0.109 0.000 0.825 86 G HN 0.593 nan 8.290 nan 0.000 0.509 87 V N -0.595 119.300 119.914 -0.032 0.000 2.380 87 V HA -0.235 3.881 4.120 -0.006 0.000 0.251 87 V C 2.755 178.668 176.094 -0.302 0.000 1.063 87 V CA 2.855 64.873 62.300 -0.470 0.000 1.055 87 V CB -0.239 31.120 31.823 -0.774 0.000 0.657 87 V HN 0.423 nan 8.190 nan 0.000 0.455 88 V N 0.544 120.368 119.914 -0.149 0.000 2.220 88 V HA -0.282 3.835 4.120 -0.006 0.000 0.246 88 V C 2.831 178.892 176.094 -0.056 0.000 1.049 88 V CA 2.550 64.792 62.300 -0.097 0.000 1.003 88 V CB -1.407 30.390 31.823 -0.044 0.000 0.634 88 V HN 0.669 nan 8.190 nan 0.000 0.444 89 A N -0.957 121.855 122.820 -0.014 0.000 1.902 89 A HA -0.237 4.080 4.320 -0.006 0.000 0.217 89 A C 2.555 180.159 177.584 0.033 0.000 1.181 89 A CA 2.296 54.341 52.037 0.014 0.000 0.623 89 A CB -0.828 18.190 19.000 0.030 0.000 0.818 89 A HN 0.498 nan 8.150 nan 0.000 0.443 90 S N -0.374 115.363 115.700 0.061 0.000 2.356 90 S HA -0.063 4.403 4.470 -0.006 0.000 0.223 90 S C 2.211 176.889 174.600 0.131 0.000 1.032 90 S CA 1.636 59.917 58.200 0.135 0.000 1.005 90 S CB -0.523 62.867 63.200 0.316 0.000 0.867 90 S HN 0.844 nan 8.310 nan 0.000 0.449 91 A N 1.779 124.630 122.820 0.052 0.000 1.908 91 A HA -0.129 4.187 4.320 -0.006 0.000 0.218 91 A C 2.254 179.901 177.584 0.105 0.000 1.181 91 A CA 1.633 53.743 52.037 0.122 0.000 0.627 91 A CB -0.674 18.238 19.000 -0.147 0.000 0.818 91 A HN 0.639 nan 8.150 nan 0.000 0.445 92 R N -1.321 119.195 120.500 0.027 0.000 2.081 92 R HA -0.093 4.243 4.340 -0.006 0.000 0.235 92 R C 2.098 178.418 176.300 0.034 0.000 1.131 92 R CA 1.363 57.474 56.100 0.018 0.000 0.960 92 R CB -0.543 29.756 30.300 -0.001 0.000 0.856 92 R HN 0.482 nan 8.270 nan 0.000 0.436 93 L N 0.717 121.963 121.223 0.040 0.000 2.083 93 L HA -0.104 4.233 4.340 -0.006 0.000 0.209 93 L C 2.001 178.883 176.870 0.020 0.000 1.083 93 L CA 1.697 56.554 54.840 0.030 0.000 0.752 93 L CB -0.187 41.893 42.059 0.036 0.000 0.899 93 L HN 0.155 nan 8.230 nan 0.000 0.433 94 M N -1.570 118.051 119.600 0.036 0.000 2.319 94 M HA -0.128 4.349 4.480 -0.006 0.000 0.265 94 M C 2.080 178.374 176.300 -0.011 0.000 1.068 94 M CA 1.441 56.731 55.300 -0.017 0.000 1.118 94 M CB -0.144 32.412 32.600 -0.073 0.000 1.395 94 M HN 0.244 nan 8.290 nan 0.000 0.435 95 I N -0.530 120.067 120.570 0.046 0.000 2.277 95 I HA -0.021 4.145 4.170 -0.006 0.000 0.243 95 I C 1.412 177.545 176.117 0.026 0.000 1.094 95 I CA 0.996 62.329 61.300 0.055 0.000 1.393 95 I CB -0.273 37.768 38.000 0.069 0.000 1.078 95 I HN 0.482 nan 8.210 nan 0.000 0.417 96 G N 0.186 108.996 108.800 0.016 0.000 2.341 96 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.196 96 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.196 96 G C -0.631 174.276 174.900 0.012 0.000 1.231 96 G CA -0.299 44.804 45.100 0.005 0.000 1.155 96 G HN 0.369 nan 8.290 nan 0.000 0.529 97 V N -2.692 117.228 119.914 0.009 0.000 3.096 97 V HA 0.833 4.950 4.120 -0.006 0.000 0.319 97 V C 1.612 177.716 176.094 0.017 0.000 1.103 97 V CA 0.860 63.167 62.300 0.012 0.000 1.016 97 V CB 0.878 32.704 31.823 0.005 0.000 1.090 97 V HN 1.356 nan 8.190 nan 0.000 0.449 98 T N 0.984 115.549 114.554 0.019 0.000 2.649 98 T HA -0.243 4.104 4.350 -0.006 0.000 0.268 98 T C 0.953 175.656 174.700 0.006 0.000 1.036 98 T CA 2.547 64.658 62.100 0.019 0.000 1.157 98 T CB -0.583 68.289 68.868 0.008 0.000 0.861 98 T HN 0.881 nan 8.240 nan 0.000 0.445 99 N N 1.986 120.684 118.700 -0.003 0.000 2.437 99 N HA 0.084 4.820 4.740 -0.006 0.000 0.243 99 N C -1.910 173.598 175.510 -0.004 0.000 1.041 99 N CA -1.989 51.055 53.050 -0.009 0.000 0.940 99 N CB 1.538 40.016 38.487 -0.016 0.000 1.133 99 N HN 0.040 nan 8.380 nan 0.000 0.506 100 P HA -0.181 nan 4.420 nan 0.000 0.219 100 P C 1.308 178.603 177.300 -0.009 0.000 1.146 100 P CA 1.030 64.132 63.100 0.003 0.000 0.808 100 P CB 0.318 32.029 31.700 0.018 0.000 0.779 101 L N -0.867 120.350 121.223 -0.010 0.000 2.201 101 L HA -0.077 4.260 4.340 -0.006 0.000 0.212 101 L C 2.379 179.239 176.870 -0.017 0.000 1.105 101 L CA 1.369 56.200 54.840 -0.014 0.000 0.775 101 L CB -0.772 41.279 42.059 -0.013 0.000 0.913 101 L HN -0.038 nan 8.230 nan 0.000 0.440 102 A N -1.499 121.312 122.820 -0.015 0.000 2.308 102 A HA 0.162 4.479 4.320 -0.006 0.000 0.217 102 A C 0.969 178.543 177.584 -0.017 0.000 1.216 102 A CA -0.109 51.919 52.037 -0.015 0.000 0.864 102 A CB 0.016 19.009 19.000 -0.012 0.000 0.902 102 A HN 0.217 nan 8.150 nan 0.000 0.499 103 S N 1.049 116.737 115.700 -0.020 0.000 2.545 103 S HA 0.534 5.000 4.470 -0.006 0.000 0.275 103 S C 0.547 175.124 174.600 -0.039 0.000 1.299 103 S CA -0.162 58.023 58.200 -0.025 0.000 1.048 103 S CB 1.153 64.340 63.200 -0.022 0.000 0.938 103 S HN 0.647 nan 8.310 nan 0.000 0.496 104 A N 4.789 127.585 122.820 -0.039 0.000 2.445 104 A HA 0.448 4.764 4.320 -0.006 0.000 0.242 104 A C -2.430 175.111 177.584 -0.071 0.000 1.075 104 A CA -1.253 50.755 52.037 -0.048 0.000 0.777 104 A CB -0.560 18.416 19.000 -0.040 0.000 1.013 104 A HN 0.482 nan 8.150 nan 0.000 0.493 105 P HA 0.305 nan 4.420 nan 0.000 0.266 105 P C 1.052 178.288 177.300 -0.107 0.000 1.195 105 P CA 1.634 64.671 63.100 -0.104 0.000 0.768 105 P CB 0.780 32.429 31.700 -0.085 0.000 0.838 106 G N 1.359 110.072 108.800 -0.145 0.000 2.284 106 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.216 106 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.216 106 G C 0.376 175.197 174.900 -0.133 0.000 1.009 106 G CA 0.212 45.234 45.100 -0.128 0.000 0.625 106 G HN 0.797 nan 8.290 nan 0.000 0.501 107 S N 0.298 115.924 115.700 -0.124 0.000 2.652 107 S HA 0.721 5.187 4.470 -0.006 0.000 0.270 107 S C 1.577 176.104 174.600 -0.123 0.000 1.243 107 S CA -0.135 58.006 58.200 -0.097 0.000 0.999 107 S CB 1.591 64.755 63.200 -0.061 0.000 0.973 107 S HN 0.356 nan 8.310 nan 0.000 0.544 108 I N 0.838 121.380 120.570 -0.047 0.000 2.142 108 I HA -0.164 4.003 4.170 -0.006 0.000 0.240 108 I C 2.941 179.089 176.117 0.051 0.000 1.078 108 I CA 1.341 62.670 61.300 0.049 0.000 1.343 108 I CB -0.348 37.734 38.000 0.138 0.000 1.046 108 I HN 0.678 nan 8.210 nan 0.000 0.405 109 R N 0.619 121.144 120.500 0.042 0.000 2.092 109 R HA -0.072 4.264 4.340 -0.006 0.000 0.231 109 R C 2.420 178.703 176.300 -0.028 0.000 1.119 109 R CA 1.259 57.386 56.100 0.044 0.000 0.970 109 R CB -0.659 29.665 30.300 0.041 0.000 0.864 109 R HN 0.458 nan 8.270 nan 0.000 0.440 110 G N 1.209 109.962 108.800 -0.077 0.000 2.418 110 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 110 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 110 G C 0.857 175.645 174.900 -0.187 0.000 1.158 110 G CA 0.994 46.029 45.100 -0.108 0.000 0.771 110 G HN 0.224 nan 8.290 nan 0.000 0.545 111 D N -0.352 119.830 120.400 -0.363 0.000 2.249 111 D HA 0.070 4.706 4.640 -0.006 0.000 0.205 111 D C 1.294 177.189 176.300 -0.675 0.000 0.962 111 D CA 0.539 54.151 54.000 -0.646 0.000 0.860 111 D CB 0.032 40.151 40.800 -1.135 0.000 0.955 111 D HN 0.423 nan 8.370 nan 0.000 0.505 112 F N -0.224 119.725 119.950 -0.002 0.000 2.746 112 F HA 0.365 4.889 4.527 -0.006 0.000 0.320 112 F C 1.253 177.059 175.800 0.010 0.000 1.097 112 F CA -0.600 57.404 58.000 0.005 0.000 1.195 112 F CB 0.521 39.528 39.000 0.010 0.000 1.056 112 F HN -0.240 nan 8.300 nan 0.000 0.562 113 G N -0.183 108.695 108.800 0.130 0.000 2.473 113 G HA2 0.550 4.507 3.960 -0.006 0.000 0.321 113 G HA3 0.550 4.507 3.960 -0.006 0.000 0.321 113 G C -0.214 174.711 174.900 0.042 0.000 1.200 113 G CA -0.393 44.760 45.100 0.089 0.000 0.963 113 G HN -0.123 nan 8.290 nan 0.000 0.483 114 V N 0.075 120.007 119.914 0.030 0.000 3.432 114 V HA 0.237 4.353 4.120 -0.006 0.000 0.290 114 V C -0.551 175.542 176.094 -0.003 0.000 1.591 114 V CA 0.070 62.377 62.300 0.011 0.000 1.069 114 V CB 0.965 32.796 31.823 0.013 0.000 0.892 114 V HN 0.652 nan 8.190 nan 0.000 0.436 115 D N -0.338 120.058 120.400 -0.007 0.000 2.896 115 D HA 0.337 4.973 4.640 -0.006 0.000 0.241 115 D C 0.802 177.078 176.300 -0.039 0.000 1.188 115 D CA -0.190 53.792 54.000 -0.030 0.000 0.879 115 D CB 2.824 43.597 40.800 -0.045 0.000 1.553 115 D HN -0.161 nan 8.370 nan 0.000 0.515 116 V N 3.063 122.948 119.914 -0.048 0.000 2.469 116 V HA -0.065 4.051 4.120 -0.006 0.000 0.251 116 V C 2.204 178.249 176.094 -0.083 0.000 1.064 116 V CA 2.174 64.441 62.300 -0.055 0.000 1.066 116 V CB -0.371 31.411 31.823 -0.068 0.000 0.667 116 V HN 0.714 nan 8.190 nan 0.000 0.461 117 G N -0.492 108.236 108.800 -0.119 0.000 2.920 117 G HA2 -0.031 3.926 3.960 -0.006 0.000 0.208 117 G HA3 -0.031 3.926 3.960 -0.006 0.000 0.208 117 G C 0.922 175.646 174.900 -0.294 0.000 1.159 117 G CA -0.108 44.875 45.100 -0.194 0.000 0.784 117 G HN 0.356 nan 8.290 nan 0.000 0.535 118 R N 0.857 121.249 120.500 -0.179 0.000 2.638 118 R HA 0.097 4.433 4.340 -0.006 0.000 0.261 118 R C -0.219 176.079 176.300 -0.002 0.000 1.515 118 R CA -0.378 55.636 56.100 -0.144 0.000 1.623 118 R CB 0.099 30.330 30.300 -0.116 0.000 1.347 118 R HN 0.360 nan 8.270 nan 0.000 0.705 119 N N 0.901 119.622 118.700 0.035 0.000 2.346 119 N HA 0.052 4.788 4.740 -0.006 0.000 0.225 119 N C 0.987 176.570 175.510 0.122 0.000 1.144 119 N CA -0.255 52.840 53.050 0.075 0.000 0.837 119 N CB -0.297 38.231 38.487 0.067 0.000 1.069 119 N HN 0.488 nan 8.380 nan 0.000 0.487 120 I N -2.263 118.394 120.570 0.145 0.000 4.135 120 I HA -0.400 3.767 4.170 -0.006 0.000 0.105 120 I C 0.374 176.581 176.117 0.151 0.000 0.503 120 I CA 1.677 63.068 61.300 0.151 0.000 1.179 120 I CB -0.879 37.206 38.000 0.141 0.000 1.044 120 I HN 0.411 nan 8.210 nan 0.000 0.188 121 I N -1.144 119.518 120.570 0.153 0.000 3.006 121 I HA 0.504 4.670 4.170 -0.006 0.000 0.306 121 I C -0.890 175.331 176.117 0.173 0.000 1.250 121 I CA -0.720 60.662 61.300 0.137 0.000 0.996 121 I CB 2.235 40.298 38.000 0.105 0.000 1.261 121 I HN 0.183 nan 8.210 nan 0.000 0.442 122 H N 3.988 123.092 119.070 0.058 0.000 2.495 122 H HA 0.799 5.351 4.556 -0.006 0.000 0.348 122 H C -0.920 174.419 175.328 0.019 0.000 1.113 122 H CA -0.281 55.827 56.048 0.101 0.000 1.195 122 H CB 2.054 31.930 29.762 0.189 0.000 1.521 122 H HN 0.721 nan 8.280 nan 0.000 0.509 123 G N 2.498 110.867 108.800 -0.719 0.000 2.662 123 G HA2 0.383 4.339 3.960 -0.006 0.000 0.302 123 G HA3 0.383 4.339 3.960 -0.006 0.000 0.302 123 G C -0.999 173.564 174.900 -0.561 0.000 1.389 123 G CA -0.829 43.966 45.100 -0.508 0.000 0.998 123 G HN 0.707 nan 8.290 nan 0.000 0.502 124 S N 0.575 116.135 115.700 -0.234 0.000 2.558 124 S HA 0.063 4.529 4.470 -0.006 0.000 0.291 124 S C 1.086 175.660 174.600 -0.042 0.000 1.306 124 S CA 0.460 58.650 58.200 -0.017 0.000 1.056 124 S CB 1.054 64.310 63.200 0.093 0.000 0.836 124 S HN 0.813 nan 8.310 nan 0.000 0.504 125 D N -0.131 120.278 120.400 0.015 0.000 2.354 125 D HA 0.082 4.719 4.640 -0.006 0.000 0.209 125 D C 0.585 176.898 176.300 0.021 0.000 1.015 125 D CA 0.201 54.212 54.000 0.018 0.000 0.867 125 D CB -0.002 40.827 40.800 0.048 0.000 0.933 125 D HN 0.433 nan 8.370 nan 0.000 0.520 126 S N -2.046 113.669 115.700 0.025 0.000 2.636 126 S HA 0.301 4.767 4.470 -0.006 0.000 0.268 126 S C 0.544 175.158 174.600 0.022 0.000 1.159 126 S CA -0.438 57.775 58.200 0.022 0.000 0.815 126 S CB 1.163 64.379 63.200 0.027 0.000 1.130 126 S HN -0.197 nan 8.310 nan 0.000 0.471 127 V N 1.954 121.878 119.914 0.017 0.000 2.407 127 V HA -0.177 3.940 4.120 -0.006 0.000 0.248 127 V C 2.785 178.893 176.094 0.023 0.000 1.055 127 V CA 2.511 64.821 62.300 0.016 0.000 1.049 127 V CB -1.338 30.492 31.823 0.011 0.000 0.662 127 V HN 0.985 nan 8.190 nan 0.000 0.455 128 E N -0.031 120.184 120.200 0.024 0.000 2.106 128 E HA -0.166 4.180 4.350 -0.006 0.000 0.192 128 E C 2.199 178.818 176.600 0.032 0.000 0.984 128 E CA 1.604 58.019 56.400 0.024 0.000 0.806 128 E CB -0.453 29.259 29.700 0.021 0.000 0.750 128 E HN 0.487 nan 8.360 nan 0.000 0.458 129 S N 1.084 116.807 115.700 0.039 0.000 2.383 129 S HA -0.046 4.420 4.470 -0.006 0.000 0.227 129 S C 2.125 176.769 174.600 0.074 0.000 1.026 129 S CA 0.906 59.136 58.200 0.050 0.000 0.981 129 S CB -0.190 63.046 63.200 0.060 0.000 0.818 129 S HN 0.508 nan 8.310 nan 0.000 0.472 130 A N 2.887 125.753 122.820 0.076 0.000 1.858 130 A HA -0.138 4.178 4.320 -0.006 0.000 0.216 130 A C 1.920 179.555 177.584 0.084 0.000 1.190 130 A CA 1.502 53.600 52.037 0.101 0.000 0.617 130 A CB -0.737 18.303 19.000 0.065 0.000 0.827 130 A HN 0.439 nan 8.150 nan 0.000 0.443 131 N N -0.422 118.310 118.700 0.053 0.000 2.205 131 N HA -0.177 4.559 4.740 -0.006 0.000 0.186 131 N C 1.842 177.380 175.510 0.046 0.000 1.015 131 N CA 1.521 54.597 53.050 0.044 0.000 0.862 131 N CB -0.469 38.035 38.487 0.028 0.000 0.986 131 N HN 0.687 nan 8.380 nan 0.000 0.429 132 R N 1.355 121.880 120.500 0.042 0.000 2.073 132 R HA -0.012 4.325 4.340 -0.006 0.000 0.229 132 R C 1.629 177.953 176.300 0.039 0.000 1.120 132 R CA 1.115 57.235 56.100 0.033 0.000 0.967 132 R CB 0.023 30.335 30.300 0.021 0.000 0.862 132 R HN 0.217 nan 8.270 nan 0.000 0.436 133 E N 0.443 120.670 120.200 0.045 0.000 2.072 133 E HA -0.156 4.191 4.350 -0.006 0.000 0.191 133 E C 2.048 178.631 176.600 -0.028 0.000 0.985 133 E CA 1.439 57.836 56.400 -0.005 0.000 0.801 133 E CB -0.059 29.616 29.700 -0.041 0.000 0.750 133 E HN 0.396 nan 8.360 nan 0.000 0.452 134 I N 1.005 121.622 120.570 0.078 0.000 2.226 134 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 134 I C 2.481 178.725 176.117 0.213 0.000 1.100 134 I CA 1.024 62.443 61.300 0.198 0.000 1.374 134 I CB -0.269 37.814 38.000 0.137 0.000 1.057 134 I HN 0.095 nan 8.210 nan 0.000 0.413 135 A N 0.335 123.227 122.820 0.119 0.000 2.015 135 A HA -0.139 4.178 4.320 -0.006 0.000 0.219 135 A C 2.358 179.984 177.584 0.070 0.000 1.163 135 A CA 1.113 53.205 52.037 0.092 0.000 0.646 135 A CB -0.584 18.445 19.000 0.050 0.000 0.806 135 A HN 0.449 nan 8.150 nan 0.000 0.448 136 L N -2.179 119.075 121.223 0.052 0.000 2.044 136 L HA -0.110 4.227 4.340 -0.006 0.000 0.205 136 L C 2.281 179.086 176.870 -0.109 0.000 1.075 136 L CA 1.405 56.218 54.840 -0.046 0.000 0.747 136 L CB -0.211 41.806 42.059 -0.070 0.000 0.903 136 L HN 0.639 nan 8.230 nan 0.000 0.435 137 W N -0.976 120.205 121.300 -0.197 0.000 2.640 137 W HA 0.071 4.728 4.660 -0.005 0.000 0.268 137 W C 0.284 176.595 176.519 -0.346 0.000 1.263 137 W CA -0.243 56.931 57.345 -0.285 0.000 1.344 137 W CB 0.058 29.294 29.460 -0.372 0.000 1.093 137 W HN -0.104 nan 8.180 nan 0.000 0.603 138 F N 0.446 120.501 119.950 0.176 0.000 2.546 138 F HA 0.397 4.920 4.527 -0.006 0.000 0.320 138 F C 0.416 176.249 175.800 0.055 0.000 1.076 138 F CA -1.611 56.459 58.000 0.117 0.000 0.928 138 F CB 1.187 40.259 39.000 0.120 0.000 1.189 138 F HN -0.555 nan 8.300 nan 0.000 0.465 139 K N 2.652 123.183 120.400 0.220 0.000 2.118 139 K HA 0.275 4.591 4.320 -0.006 0.000 0.264 139 K C -1.938 174.741 176.600 0.132 0.000 1.000 139 K CA -1.487 54.874 56.287 0.124 0.000 0.929 139 K CB 0.999 33.543 32.500 0.073 0.000 1.021 139 K HN 0.209 nan 8.250 nan 0.000 0.463 140 P HA -0.197 nan 4.420 nan 0.000 0.217 140 P C 0.050 177.380 177.300 0.050 0.000 1.148 140 P CA 1.385 64.519 63.100 0.058 0.000 0.828 140 P CB 0.244 31.966 31.700 0.037 0.000 0.783 141 E N -0.537 119.694 120.200 0.053 0.000 2.478 141 E HA -0.121 4.225 4.350 -0.006 0.000 0.198 141 E C 1.281 177.915 176.600 0.056 0.000 1.046 141 E CA 0.724 57.150 56.400 0.043 0.000 0.870 141 E CB -0.654 29.068 29.700 0.036 0.000 0.818 141 E HN 0.485 nan 8.360 nan 0.000 0.527 142 E N 0.103 120.361 120.200 0.096 0.000 2.474 142 E HA 0.129 4.475 4.350 -0.006 0.000 0.195 142 E C -0.147 176.487 176.600 0.056 0.000 1.039 142 E CA -0.014 56.465 56.400 0.131 0.000 0.881 142 E CB 0.357 30.230 29.700 0.289 0.000 0.970 142 E HN 0.215 nan 8.360 nan 0.000 0.486 143 L N 2.011 123.235 121.223 0.002 0.000 2.322 143 L HA 0.275 4.611 4.340 -0.006 0.000 0.281 143 L C -0.169 176.667 176.870 -0.056 0.000 1.014 143 L CA -1.086 53.705 54.840 -0.083 0.000 0.815 143 L CB 1.316 43.318 42.059 -0.096 0.000 1.247 143 L HN -0.049 nan 8.230 nan 0.000 0.421 144 L N 2.038 123.217 121.223 -0.074 0.000 2.483 144 L HA 0.089 4.425 4.340 -0.006 0.000 0.276 144 L C 1.391 178.240 176.870 -0.035 0.000 1.213 144 L CA 0.585 55.397 54.840 -0.047 0.000 0.843 144 L CB 0.769 42.796 42.059 -0.052 0.000 1.107 144 L HN 0.847 nan 8.230 nan 0.000 0.487 145 T N -2.626 111.916 114.554 -0.019 0.000 2.971 145 T HA 0.173 4.520 4.350 -0.006 0.000 0.252 145 T C 0.579 175.275 174.700 -0.008 0.000 1.022 145 T CA -0.181 61.912 62.100 -0.013 0.000 0.980 145 T CB 0.542 69.406 68.868 -0.007 0.000 1.044 145 T HN 0.388 nan 8.240 nan 0.000 0.501 146 E N 1.717 121.914 120.200 -0.006 0.000 2.063 146 E HA 0.434 4.780 4.350 -0.006 0.000 0.265 146 E C 0.191 176.793 176.600 0.003 0.000 0.919 146 E CA -0.126 56.274 56.400 0.000 0.000 0.756 146 E CB 2.009 31.710 29.700 0.002 0.000 1.120 146 E HN 0.114 nan 8.360 nan 0.000 0.414 147 V N 3.190 123.110 119.914 0.010 0.000 2.523 147 V HA 0.035 4.151 4.120 -0.006 0.000 0.226 147 V C 0.794 176.909 176.094 0.036 0.000 1.107 147 V CA 0.366 62.680 62.300 0.022 0.000 1.121 147 V CB -0.303 31.540 31.823 0.033 0.000 0.753 147 V HN 0.854 nan 8.190 nan 0.000 0.497 148 K N 1.417 121.845 120.400 0.046 0.000 4.854 148 K HA -0.139 4.177 4.320 -0.006 0.000 0.338 148 K C -2.279 174.362 176.600 0.068 0.000 1.013 148 K CA 0.122 56.441 56.287 0.052 0.000 1.072 148 K CB -0.963 31.558 32.500 0.035 0.000 1.642 148 K HN 0.502 nan 8.250 nan 0.000 0.426 149 P HA 0.054 nan 4.420 nan 0.000 0.279 149 P C -0.451 176.893 177.300 0.073 0.000 1.282 149 P CA -0.469 62.697 63.100 0.109 0.000 0.788 149 P CB 0.395 32.211 31.700 0.193 0.000 1.139 150 N N 0.995 119.715 118.700 0.033 0.000 2.357 150 N HA -0.039 4.697 4.740 -0.006 0.000 0.257 150 N C -1.208 174.302 175.510 0.000 0.000 1.250 150 N CA -0.743 52.305 53.050 -0.003 0.000 0.862 150 N CB 0.146 38.606 38.487 -0.045 0.000 1.066 150 N HN 0.233 nan 8.380 nan 0.000 0.468 151 P HA -0.058 nan 4.420 nan 0.000 0.237 151 P C -0.389 176.909 177.300 -0.004 0.000 1.178 151 P CA 0.923 64.036 63.100 0.022 0.000 0.766 151 P CB 0.301 32.013 31.700 0.021 0.000 0.876 152 N N -0.440 118.235 118.700 -0.042 0.000 2.280 152 N HA 0.140 4.876 4.740 -0.006 0.000 0.192 152 N C 1.534 176.966 175.510 -0.130 0.000 1.109 152 N CA 0.118 53.130 53.050 -0.064 0.000 0.855 152 N CB 0.304 38.756 38.487 -0.059 0.000 0.974 152 N HN 0.272 nan 8.380 nan 0.000 0.482 153 L N -0.515 120.578 121.223 -0.216 0.000 2.249 153 L HA 0.101 4.437 4.340 -0.006 0.000 0.207 153 L C -0.187 176.318 176.870 -0.609 0.000 1.090 153 L CA 0.787 55.340 54.840 -0.478 0.000 0.802 153 L CB 0.033 41.658 42.059 -0.723 0.000 0.947 153 L HN 0.014 nan 8.230 nan 0.000 0.453 154 Y N -0.388 119.905 120.300 -0.011 0.000 2.446 154 Y HA 0.352 4.899 4.550 -0.004 0.000 0.345 154 Y C 0.313 176.213 175.900 -0.001 0.000 0.984 154 Y CA -1.534 56.564 58.100 -0.003 0.000 1.058 154 Y CB 1.218 39.683 38.460 0.009 0.000 1.220 154 Y HN -0.093 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.304 120.200 0.173 0.000 2.725 155 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 155 E CA 0.000 56.456 56.400 0.093 0.000 0.976 155 E CB 0.000 29.741 29.700 0.068 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440