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 1b99_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 0.000 176.048 176.094 -0.077 0.000 1.182 6 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 6 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 7 N N 2.849 121.457 118.700 -0.154 0.000 2.322 7 N HA 0.200 4.942 4.740 0.003 0.000 0.194 7 N C 0.481 175.897 175.510 -0.157 0.000 1.126 7 N CA -0.146 52.765 53.050 -0.232 0.000 0.845 7 N CB 0.257 38.348 38.487 -0.660 0.000 0.976 7 N HN 0.451 nan 8.380 nan 0.000 0.475 8 K N 0.926 121.262 120.400 -0.108 0.000 2.577 8 K HA 0.079 4.401 4.320 0.003 0.000 0.210 8 K C -0.199 176.364 176.600 -0.063 0.000 1.048 8 K CA -0.006 56.236 56.287 -0.076 0.000 1.188 8 K CB 0.247 32.709 32.500 -0.065 0.000 0.910 8 K HN 0.395 nan 8.250 nan 0.000 0.483 9 E N 1.582 121.741 120.200 -0.069 0.000 2.331 9 E HA 0.131 4.483 4.350 0.003 0.000 0.272 9 E C -0.651 175.892 176.600 -0.094 0.000 1.036 9 E CA -0.289 56.069 56.400 -0.071 0.000 0.864 9 E CB 0.750 30.408 29.700 -0.070 0.000 1.035 9 E HN 0.068 nan 8.360 nan 0.000 0.408 10 R N 1.901 122.352 120.500 -0.081 0.000 2.854 10 R HA 0.493 4.835 4.340 0.003 0.000 0.271 10 R C -0.853 175.407 176.300 -0.067 0.000 0.994 10 R CA -0.849 55.199 56.100 -0.087 0.000 0.945 10 R CB 2.326 32.584 30.300 -0.071 0.000 1.194 10 R HN 0.478 nan 8.270 nan 0.000 0.476 11 T N 0.502 115.016 114.554 -0.065 0.000 2.864 11 T HA 0.516 4.868 4.350 0.003 0.000 0.299 11 T C -1.872 172.858 174.700 0.051 0.000 1.166 11 T CA -0.564 61.527 62.100 -0.014 0.000 1.007 11 T CB 1.104 69.921 68.868 -0.085 0.000 1.219 11 T HN 0.370 nan 8.240 nan 0.000 0.506 12 F N 4.016 123.945 119.950 -0.035 0.000 2.426 12 F HA 0.734 5.264 4.527 0.004 0.000 0.348 12 F C -1.373 174.435 175.800 0.014 0.000 1.124 12 F CA -0.859 57.126 58.000 -0.024 0.000 1.008 12 F CB 0.533 39.545 39.000 0.021 0.000 1.139 12 F HN 0.398 nan 8.300 nan 0.000 0.452 13 L N 5.626 126.451 121.223 -0.664 0.000 2.330 13 L HA 0.904 5.246 4.340 0.003 0.000 0.271 13 L C -0.690 175.706 176.870 -0.790 0.000 1.013 13 L CA -1.205 53.348 54.840 -0.478 0.000 0.816 13 L CB 1.960 43.877 42.059 -0.237 0.000 1.287 13 L HN 0.734 nan 8.230 nan 0.000 0.435 14 A N 1.888 124.452 122.820 -0.427 0.000 2.442 14 A HA 0.608 4.930 4.320 0.003 0.000 0.284 14 A C -1.004 176.505 177.584 -0.125 0.000 1.058 14 A CA -0.441 51.346 52.037 -0.416 0.000 0.738 14 A CB 1.397 20.050 19.000 -0.579 0.000 1.242 14 A HN 0.327 nan 8.150 nan 0.000 0.421 15 V N 3.854 123.719 119.914 -0.082 0.000 2.439 15 V HA 0.126 4.248 4.120 0.003 0.000 0.271 15 V C 0.679 176.770 176.094 -0.005 0.000 1.040 15 V CA 0.128 62.425 62.300 -0.004 0.000 1.002 15 V CB 0.494 32.318 31.823 0.001 0.000 1.000 15 V HN 0.870 nan 8.190 nan 0.000 0.477 16 K N 5.608 126.039 120.400 0.051 0.000 2.102 16 K HA 0.258 4.580 4.320 0.003 0.000 0.244 16 K C -1.471 175.129 176.600 -0.001 0.000 1.021 16 K CA -1.499 54.819 56.287 0.050 0.000 0.913 16 K CB 0.520 33.126 32.500 0.177 0.000 1.062 16 K HN 0.247 nan 8.250 nan 0.000 0.485 17 P HA -0.306 nan 4.420 nan 0.000 0.220 17 P C 0.592 177.884 177.300 -0.014 0.000 1.155 17 P CA 1.764 64.740 63.100 -0.205 0.000 0.880 17 P CB 0.047 31.366 31.700 -0.634 0.000 0.790 18 D N -1.800 118.705 120.400 0.176 0.000 2.149 18 D HA -0.074 4.568 4.640 0.003 0.000 0.201 18 D C 2.166 178.532 176.300 0.111 0.000 0.972 18 D CA 1.553 55.694 54.000 0.235 0.000 0.835 18 D CB -1.263 39.751 40.800 0.357 0.000 0.966 18 D HN 0.172 nan 8.370 nan 0.000 0.476 19 G N 1.082 109.936 108.800 0.089 0.000 2.408 19 G HA2 -0.130 3.832 3.960 0.003 0.000 0.217 19 G HA3 -0.130 3.832 3.960 0.003 0.000 0.217 19 G C 1.918 176.814 174.900 -0.008 0.000 1.150 19 G CA 0.790 45.907 45.100 0.029 0.000 0.776 19 G HN 0.270 nan 8.290 nan 0.000 0.542 20 V N 1.453 121.367 119.914 -0.000 0.000 2.323 20 V HA -0.047 4.075 4.120 0.003 0.000 0.244 20 V C 3.255 179.342 176.094 -0.012 0.000 1.041 20 V CA 1.875 64.166 62.300 -0.014 0.000 1.025 20 V CB -0.696 31.116 31.823 -0.020 0.000 0.656 20 V HN 0.427 nan 8.190 nan 0.000 0.451 21 A N -0.323 122.498 122.820 0.002 0.000 2.121 21 A HA -0.128 4.194 4.320 0.003 0.000 0.218 21 A C 2.165 179.753 177.584 0.006 0.000 1.154 21 A CA 1.142 53.184 52.037 0.009 0.000 0.679 21 A CB -0.406 18.612 19.000 0.030 0.000 0.795 21 A HN 0.546 nan 8.150 nan 0.000 0.458 22 R N -1.326 119.172 120.500 -0.003 0.000 2.393 22 R HA 0.255 4.597 4.340 0.003 0.000 0.244 22 R C 0.981 177.249 176.300 -0.054 0.000 0.920 22 R CA 0.426 56.514 56.100 -0.020 0.000 1.076 22 R CB 0.099 30.388 30.300 -0.018 0.000 1.119 22 R HN 0.560 nan 8.270 nan 0.000 0.524 23 G N 1.394 110.163 108.800 -0.051 0.000 2.221 23 G HA2 -0.254 3.708 3.960 0.003 0.000 0.265 23 G HA3 -0.254 3.708 3.960 0.003 0.000 0.265 23 G C 0.425 175.258 174.900 -0.112 0.000 1.041 23 G CA -0.030 45.032 45.100 -0.064 0.000 0.807 23 G HN 0.328 nan 8.290 nan 0.000 0.502 24 L N -0.472 120.668 121.223 -0.137 0.000 2.607 24 L HA 0.116 4.458 4.340 0.003 0.000 0.228 24 L C 2.657 179.447 176.870 -0.133 0.000 1.123 24 L CA 0.048 54.755 54.840 -0.222 0.000 0.890 24 L CB 0.008 41.879 42.059 -0.314 0.000 1.103 24 L HN 0.229 nan 8.230 nan 0.000 0.468 25 V N 0.990 120.864 119.914 -0.067 0.000 2.219 25 V HA -0.301 3.821 4.120 0.003 0.000 0.248 25 V C 2.639 178.732 176.094 -0.002 0.000 1.053 25 V CA 2.477 64.765 62.300 -0.020 0.000 1.009 25 V CB -1.218 30.601 31.823 -0.008 0.000 0.636 25 V HN 0.586 nan 8.190 nan 0.000 0.445 26 G N -0.670 108.124 108.800 -0.011 0.000 2.442 26 G HA2 -0.326 3.636 3.960 0.003 0.000 0.219 26 G HA3 -0.326 3.636 3.960 0.003 0.000 0.219 26 G C 1.489 176.388 174.900 -0.002 0.000 1.141 26 G CA 1.118 46.221 45.100 0.006 0.000 0.763 26 G HN 0.610 nan 8.290 nan 0.000 0.554 27 E N 0.641 120.813 120.200 -0.047 0.000 2.077 27 E HA -0.098 4.254 4.350 0.003 0.000 0.193 27 E C 2.374 178.953 176.600 -0.034 0.000 0.989 27 E CA 1.005 57.372 56.400 -0.055 0.000 0.800 27 E CB -0.355 29.254 29.700 -0.151 0.000 0.746 27 E HN 0.515 nan 8.360 nan 0.000 0.452 28 I N 0.177 120.730 120.570 -0.029 0.000 2.202 28 I HA -0.212 3.960 4.170 0.003 0.000 0.242 28 I C 2.363 178.517 176.117 0.063 0.000 1.091 28 I CA 0.956 62.260 61.300 0.006 0.000 1.368 28 I CB -0.289 37.753 38.000 0.070 0.000 1.058 28 I HN 0.163 nan 8.210 nan 0.000 0.410 29 I N 1.050 121.710 120.570 0.150 0.000 2.163 29 I HA -0.316 3.856 4.170 0.003 0.000 0.243 29 I C 2.847 179.057 176.117 0.155 0.000 1.085 29 I CA 1.470 62.933 61.300 0.272 0.000 1.347 29 I CB -0.523 37.625 38.000 0.248 0.000 1.044 29 I HN 0.193 nan 8.210 nan 0.000 0.408 30 A N 0.866 123.723 122.820 0.061 0.000 1.948 30 A HA -0.232 4.090 4.320 0.003 0.000 0.220 30 A C 2.397 179.943 177.584 -0.064 0.000 1.177 30 A CA 1.581 53.627 52.037 0.014 0.000 0.636 30 A CB -0.611 18.390 19.000 0.001 0.000 0.815 30 A HN 0.341 nan 8.150 nan 0.000 0.449 31 R N -1.842 118.563 120.500 -0.158 0.000 2.091 31 R HA -0.173 4.169 4.340 0.003 0.000 0.238 31 R C 1.970 178.030 176.300 -0.399 0.000 1.136 31 R CA 1.830 57.746 56.100 -0.306 0.000 0.959 31 R CB -0.559 29.473 30.300 -0.446 0.000 0.856 31 R HN 0.677 nan 8.270 nan 0.000 0.437 32 Y N 1.211 121.387 120.300 -0.206 0.000 2.263 32 Y HA -0.076 4.476 4.550 0.004 0.000 0.292 32 Y C 2.246 178.000 175.900 -0.243 0.000 1.130 32 Y CA 0.850 58.730 58.100 -0.367 0.000 1.179 32 Y CB -0.261 37.602 38.460 -0.996 0.000 0.998 32 Y HN 0.125 nan 8.280 nan 0.000 0.532 33 E N 0.206 120.426 120.200 0.034 0.000 2.072 33 E HA -0.192 4.160 4.350 0.003 0.000 0.191 33 E C 1.957 178.545 176.600 -0.020 0.000 0.985 33 E CA 1.111 57.564 56.400 0.088 0.000 0.801 33 E CB -0.168 29.607 29.700 0.124 0.000 0.750 33 E HN 0.427 nan 8.360 nan 0.000 0.452 34 K N 0.839 121.196 120.400 -0.072 0.000 2.147 34 K HA -0.155 4.167 4.320 0.003 0.000 0.205 34 K C 2.088 178.588 176.600 -0.167 0.000 1.049 34 K CA 0.930 57.155 56.287 -0.102 0.000 0.936 34 K CB 0.009 32.447 32.500 -0.103 0.000 0.722 34 K HN -0.146 nan 8.250 nan 0.000 0.446 35 K N -0.313 119.941 120.400 -0.244 0.000 2.211 35 K HA -0.092 4.230 4.320 0.003 0.000 0.203 35 K C 0.953 177.244 176.600 -0.515 0.000 1.050 35 K CA 1.563 57.609 56.287 -0.402 0.000 0.945 35 K CB 0.222 32.403 32.500 -0.531 0.000 0.732 35 K HN 0.266 nan 8.250 nan 0.000 0.451 36 G N -1.645 106.926 108.800 -0.381 0.000 2.205 36 G HA2 -0.137 3.825 3.960 0.003 0.000 0.180 36 G HA3 -0.137 3.825 3.960 0.003 0.000 0.180 36 G C -0.340 174.531 174.900 -0.049 0.000 1.004 36 G CA -0.269 44.672 45.100 -0.265 0.000 0.670 36 G HN 0.086 nan 8.290 nan 0.000 0.496 37 F N 0.863 120.874 119.950 0.102 0.000 2.375 37 F HA 0.653 5.182 4.527 0.003 0.000 0.333 37 F C 0.823 176.806 175.800 0.305 0.000 1.104 37 F CA -1.583 56.531 58.000 0.190 0.000 1.149 37 F CB 1.581 40.651 39.000 0.117 0.000 1.190 37 F HN -0.064 nan 8.300 nan 0.000 0.533 38 V N 4.400 124.613 119.914 0.498 0.000 2.407 38 V HA 0.194 4.316 4.120 0.003 0.000 0.278 38 V C -0.242 175.961 176.094 0.182 0.000 1.037 38 V CA -0.876 61.610 62.300 0.310 0.000 0.900 38 V CB 1.494 33.426 31.823 0.182 0.000 0.983 38 V HN 0.459 nan 8.190 nan 0.000 0.459 39 L N 5.972 127.197 121.223 0.003 0.000 2.515 39 L HA 0.204 4.546 4.340 0.003 0.000 0.281 39 L C 0.828 177.533 176.870 -0.275 0.000 1.131 39 L CA 0.845 55.419 54.840 -0.444 0.000 0.905 39 L CB 0.971 42.829 42.059 -0.335 0.000 1.246 39 L HN 0.522 nan 8.230 nan 0.000 0.463 40 V N 4.023 123.743 119.914 -0.323 0.000 3.354 40 V HA 0.395 4.517 4.120 0.003 0.000 0.258 40 V C 1.015 176.946 176.094 -0.271 0.000 1.159 40 V CA 0.807 62.971 62.300 -0.228 0.000 1.125 40 V CB -0.114 31.592 31.823 -0.195 0.000 0.774 40 V HN 0.868 nan 8.190 nan 0.000 0.464 41 G N 0.014 108.583 108.800 -0.385 0.000 2.732 41 G HA2 0.592 4.554 3.960 0.003 0.000 0.296 41 G HA3 0.592 4.554 3.960 0.003 0.000 0.296 41 G C -2.242 172.533 174.900 -0.208 0.000 1.448 41 G CA -0.396 44.493 45.100 -0.352 0.000 0.911 41 G HN 0.041 nan 8.290 nan 0.000 0.528 42 L N 1.019 122.310 121.223 0.114 0.000 2.588 42 L HA 0.880 5.222 4.340 0.003 0.000 0.263 42 L C -1.013 175.970 176.870 0.188 0.000 0.935 42 L CA -0.736 54.181 54.840 0.127 0.000 0.891 42 L CB 1.870 43.921 42.059 -0.014 0.000 1.318 42 L HN 0.955 nan 8.230 nan 0.000 0.409 43 K N 3.099 123.594 120.400 0.159 0.000 2.587 43 K HA 0.525 4.847 4.320 0.003 0.000 0.276 43 K C -1.965 174.651 176.600 0.027 0.000 0.956 43 K CA -0.899 55.427 56.287 0.066 0.000 0.857 43 K CB 1.663 34.175 32.500 0.019 0.000 1.431 43 K HN 0.655 nan 8.250 nan 0.000 0.420 44 Q N 2.871 122.679 119.800 0.012 0.000 2.312 44 Q HA 0.697 5.039 4.340 0.003 0.000 0.263 44 Q C -1.305 174.699 176.000 0.006 0.000 0.995 44 Q CA -0.936 54.872 55.803 0.008 0.000 0.853 44 Q CB 1.375 30.116 28.738 0.004 0.000 1.300 44 Q HN 0.715 nan 8.270 nan 0.000 0.448 45 L N -0.510 120.724 121.223 0.019 0.000 2.775 45 L HA 0.672 5.014 4.340 0.003 0.000 0.263 45 L C -1.544 175.341 176.870 0.024 0.000 1.017 45 L CA -1.219 53.630 54.840 0.016 0.000 0.891 45 L CB 1.581 43.651 42.059 0.020 0.000 1.482 45 L HN 0.289 nan 8.230 nan 0.000 0.410 46 V N 1.279 121.192 119.914 -0.000 0.000 2.333 46 V HA 0.422 4.544 4.120 0.003 0.000 0.274 46 V C -2.052 174.030 176.094 -0.019 0.000 1.028 46 V CA -1.347 60.947 62.300 -0.010 0.000 0.851 46 V CB 0.806 32.613 31.823 -0.026 0.000 1.000 46 V HN 0.655 nan 8.190 nan 0.000 0.456 47 P HA 0.150 nan 4.420 nan 0.000 0.265 47 P C 0.187 177.430 177.300 -0.094 0.000 1.193 47 P CA 0.164 63.224 63.100 -0.067 0.000 0.765 47 P CB 0.310 32.015 31.700 0.008 0.000 0.823 48 T N -0.772 113.694 114.554 -0.147 0.000 2.922 48 T HA 0.251 4.603 4.350 0.003 0.000 0.285 48 T C 1.181 175.818 174.700 -0.106 0.000 1.005 48 T CA -0.799 61.234 62.100 -0.112 0.000 1.061 48 T CB 1.257 70.055 68.868 -0.117 0.000 1.007 48 T HN 0.291 nan 8.240 nan 0.000 0.502 49 K N 0.940 121.301 120.400 -0.065 0.000 2.059 49 K HA -0.232 4.090 4.320 0.003 0.000 0.212 49 K C 1.606 178.179 176.600 -0.045 0.000 1.050 49 K CA 2.405 58.667 56.287 -0.042 0.000 0.927 49 K CB -0.394 32.094 32.500 -0.021 0.000 0.714 49 K HN 0.772 nan 8.250 nan 0.000 0.447 50 D N 0.849 121.212 120.400 -0.061 0.000 2.133 50 D HA -0.223 4.419 4.640 0.003 0.000 0.195 50 D C 2.011 178.246 176.300 -0.108 0.000 0.997 50 D CA 1.046 55.008 54.000 -0.063 0.000 0.840 50 D CB -0.371 40.383 40.800 -0.076 0.000 0.947 50 D HN 0.229 nan 8.370 nan 0.000 0.452 51 L N 0.922 122.025 121.223 -0.200 0.000 2.109 51 L HA 0.092 4.434 4.340 0.003 0.000 0.207 51 L C 2.268 178.974 176.870 -0.274 0.000 1.086 51 L CA 1.377 55.999 54.840 -0.363 0.000 0.760 51 L CB -0.733 40.974 42.059 -0.588 0.000 0.910 51 L HN -0.004 nan 8.230 nan 0.000 0.437 52 A N -0.612 122.127 122.820 -0.135 0.000 1.873 52 A HA -0.195 4.127 4.320 0.003 0.000 0.215 52 A C 2.165 179.836 177.584 0.144 0.000 1.186 52 A CA 1.728 53.789 52.037 0.039 0.000 0.616 52 A CB -0.588 18.443 19.000 0.052 0.000 0.823 52 A HN 0.576 nan 8.150 nan 0.000 0.442 53 E N -0.635 119.627 120.200 0.102 0.000 2.051 53 E HA -0.146 4.206 4.350 0.003 0.000 0.192 53 E C 2.328 179.091 176.600 0.271 0.000 0.991 53 E CA 1.235 57.795 56.400 0.268 0.000 0.799 53 E CB -0.221 29.622 29.700 0.238 0.000 0.748 53 E HN 0.565 nan 8.360 nan 0.000 0.449 54 S N 0.080 115.840 115.700 0.100 0.000 2.356 54 S HA -0.251 4.221 4.470 0.003 0.000 0.223 54 S C 2.009 176.641 174.600 0.053 0.000 1.032 54 S CA 1.741 59.966 58.200 0.042 0.000 1.005 54 S CB -0.302 62.868 63.200 -0.051 0.000 0.867 54 S HN 0.376 nan 8.310 nan 0.000 0.449 55 H N -0.579 118.444 119.070 -0.079 0.000 2.353 55 H HA -0.094 4.464 4.556 0.003 0.000 0.298 55 H C 0.704 175.937 175.328 -0.158 0.000 1.103 55 H CA 2.235 58.208 56.048 -0.125 0.000 1.293 55 H CB -0.318 29.362 29.762 -0.137 0.000 1.372 55 H HN 0.511 nan 8.280 nan 0.000 0.501 56 Y N 0.048 120.459 120.300 0.185 0.000 2.645 56 Y HA 0.388 4.940 4.550 0.003 0.000 0.307 56 Y C 1.906 178.000 175.900 0.324 0.000 1.151 56 Y CA 0.116 58.366 58.100 0.249 0.000 1.291 56 Y CB -0.545 38.184 38.460 0.449 0.000 1.135 56 Y HN 0.388 nan 8.280 nan 0.000 0.523 57 A N 0.752 123.701 122.820 0.215 0.000 1.903 57 A HA -0.323 3.999 4.320 0.003 0.000 0.219 57 A C 2.209 179.754 177.584 -0.064 0.000 1.191 57 A CA 2.275 54.348 52.037 0.060 0.000 0.638 57 A CB -0.595 18.407 19.000 0.004 0.000 0.823 57 A HN 0.666 nan 8.150 nan 0.000 0.451 58 E N -1.468 118.675 120.200 -0.096 0.000 2.396 58 E HA -0.246 4.106 4.350 0.003 0.000 0.200 58 E C 0.895 177.433 176.600 -0.103 0.000 1.023 58 E CA 1.462 57.775 56.400 -0.144 0.000 0.857 58 E CB -0.383 29.204 29.700 -0.187 0.000 0.775 58 E HN 0.754 nan 8.360 nan 0.000 0.525 59 H N 0.706 119.812 119.070 0.061 0.000 2.652 59 H HA 0.135 4.693 4.556 0.004 0.000 0.274 59 H C 1.434 176.507 175.328 -0.426 0.000 1.021 59 H CA 0.731 56.759 56.048 -0.032 0.000 1.187 59 H CB 0.359 30.265 29.762 0.240 0.000 1.505 59 H HN 0.384 nan 8.280 nan 0.000 0.530 60 K N 1.150 121.089 120.400 -0.768 0.000 2.228 60 K HA -0.185 4.137 4.320 0.003 0.000 0.205 60 K C 0.903 177.071 176.600 -0.720 0.000 1.045 60 K CA 1.803 57.194 56.287 -1.493 0.000 0.931 60 K CB 0.009 31.970 32.500 -0.899 0.000 0.727 60 K HN 0.242 nan 8.250 nan 0.000 0.458 61 E N 0.085 120.057 120.200 -0.381 0.000 2.474 61 E HA 0.083 4.435 4.350 0.003 0.000 0.195 61 E C -0.159 176.325 176.600 -0.193 0.000 1.039 61 E CA -0.376 55.890 56.400 -0.224 0.000 0.881 61 E CB 0.492 30.103 29.700 -0.148 0.000 0.970 61 E HN 0.139 nan 8.360 nan 0.000 0.486 62 R N 0.493 120.829 120.500 -0.274 0.000 2.528 62 R HA 0.160 4.502 4.340 0.003 0.000 0.271 62 R C -1.678 174.413 176.300 -0.348 0.000 1.056 62 R CA -2.042 53.826 56.100 -0.387 0.000 1.117 62 R CB -0.345 29.474 30.300 -0.802 0.000 1.085 62 R HN -0.135 nan 8.270 nan 0.000 0.530 63 P HA -0.150 nan 4.420 nan 0.000 0.214 63 P C 0.739 178.016 177.300 -0.038 0.000 1.163 63 P CA 1.297 64.346 63.100 -0.085 0.000 0.883 63 P CB -0.108 31.596 31.700 0.006 0.000 0.788 64 F N -2.228 117.745 119.950 0.038 0.000 2.494 64 F HA -0.021 4.508 4.527 0.005 0.000 0.298 64 F C 1.934 177.766 175.800 0.053 0.000 1.106 64 F CA 0.016 58.025 58.000 0.014 0.000 1.452 64 F CB -1.831 37.139 39.000 -0.050 0.000 1.085 64 F HN -0.194 nan 8.300 nan 0.000 0.569 65 F N 2.465 122.272 119.950 -0.238 0.000 2.087 65 F HA -0.101 4.428 4.527 0.004 0.000 0.299 65 F C 2.414 178.246 175.800 0.053 0.000 1.100 65 F CA 1.694 59.660 58.000 -0.056 0.000 1.226 65 F CB -0.973 37.970 39.000 -0.094 0.000 0.983 65 F HN 0.100 nan 8.300 nan 0.000 0.479 66 G N -0.637 108.214 108.800 0.086 0.000 2.476 66 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 66 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 66 G C 1.924 176.812 174.900 -0.020 0.000 1.164 66 G CA 0.791 45.896 45.100 0.008 0.000 0.768 66 G HN 0.652 nan 8.290 nan 0.000 0.560 67 G N 0.402 109.225 108.800 0.038 0.000 2.422 67 G HA2 -0.043 3.919 3.960 0.003 0.000 0.218 67 G HA3 -0.043 3.919 3.960 0.003 0.000 0.218 67 G C 1.781 176.712 174.900 0.052 0.000 1.140 67 G CA 0.542 45.671 45.100 0.049 0.000 0.775 67 G HN 0.415 nan 8.290 nan 0.000 0.545 68 L N 0.249 121.473 121.223 0.001 0.000 2.005 68 L HA -0.079 4.263 4.340 0.003 0.000 0.207 68 L C 2.967 179.841 176.870 0.006 0.000 1.072 68 L CA 0.726 55.529 54.840 -0.061 0.000 0.744 68 L CB -0.637 41.230 42.059 -0.320 0.000 0.895 68 L HN 0.078 nan 8.230 nan 0.000 0.433 69 V N -0.670 119.158 119.914 -0.144 0.000 2.490 69 V HA -0.240 3.882 4.120 0.003 0.000 0.250 69 V C 2.557 178.654 176.094 0.004 0.000 1.061 69 V CA 1.883 64.126 62.300 -0.095 0.000 1.064 69 V CB -0.240 31.384 31.823 -0.332 0.000 0.670 69 V HN 0.385 nan 8.190 nan 0.000 0.461 70 S N -0.383 115.331 115.700 0.023 0.000 2.371 70 S HA -0.121 4.351 4.470 0.003 0.000 0.224 70 S C 1.762 176.442 174.600 0.133 0.000 1.029 70 S CA 1.491 59.731 58.200 0.066 0.000 0.978 70 S CB -0.365 62.878 63.200 0.071 0.000 0.833 70 S HN 0.590 nan 8.310 nan 0.000 0.466 71 F N 1.778 121.739 119.950 0.019 0.000 2.187 71 F HA 0.213 4.742 4.527 0.003 0.000 0.295 71 F C 1.837 177.680 175.800 0.071 0.000 1.091 71 F CA 0.537 58.561 58.000 0.039 0.000 1.308 71 F CB -0.302 38.719 39.000 0.035 0.000 1.030 71 F HN 0.081 nan 8.300 nan 0.000 0.487 72 I N 0.164 120.778 120.570 0.073 0.000 2.700 72 I HA -0.233 3.939 4.170 0.003 0.000 0.261 72 I C 1.581 177.676 176.117 -0.036 0.000 1.219 72 I CA 1.760 63.073 61.300 0.020 0.000 1.463 72 I CB -0.278 37.892 38.000 0.283 0.000 1.092 72 I HN 0.355 nan 8.210 nan 0.000 0.452 73 T N -3.774 110.761 114.554 -0.030 0.000 3.069 73 T HA 0.071 4.423 4.350 0.003 0.000 0.252 73 T C 1.577 176.237 174.700 -0.067 0.000 1.053 73 T CA 0.385 62.462 62.100 -0.038 0.000 0.964 73 T CB -0.128 68.729 68.868 -0.018 0.000 1.005 73 T HN 0.351 nan 8.240 nan 0.000 0.532 74 S N 0.195 115.821 115.700 -0.124 0.000 2.561 74 S HA 0.508 4.980 4.470 0.003 0.000 0.225 74 S C 1.051 175.578 174.600 -0.122 0.000 0.977 74 S CA 0.098 58.236 58.200 -0.102 0.000 0.926 74 S CB -0.154 62.998 63.200 -0.080 0.000 0.769 74 S HN 0.896 nan 8.310 nan 0.000 0.533 75 G N 1.014 109.720 108.800 -0.156 0.000 2.488 75 G HA2 0.514 4.476 3.960 0.003 0.000 0.301 75 G HA3 0.514 4.476 3.960 0.003 0.000 0.301 75 G C -3.513 171.330 174.900 -0.094 0.000 1.339 75 G CA -1.067 43.965 45.100 -0.114 0.000 0.803 75 G HN 0.064 nan 8.290 nan 0.000 0.482 76 P HA 0.428 nan 4.420 nan 0.000 0.271 76 P C -0.681 176.596 177.300 -0.038 0.000 1.218 76 P CA -0.050 63.029 63.100 -0.036 0.000 0.780 76 P CB 1.809 33.493 31.700 -0.026 0.000 0.901 77 V N 3.419 123.329 119.914 -0.006 0.000 2.656 77 V HA 0.210 4.332 4.120 0.003 0.000 0.307 77 V C 0.142 176.226 176.094 -0.017 0.000 1.051 77 V CA -0.791 61.502 62.300 -0.012 0.000 0.893 77 V CB 2.503 34.348 31.823 0.036 0.000 0.999 77 V HN 0.243 nan 8.190 nan 0.000 0.426 78 V N 4.354 124.241 119.914 -0.046 0.000 2.277 78 V HA 0.599 4.721 4.120 0.003 0.000 0.269 78 V C 0.603 176.637 176.094 -0.099 0.000 1.036 78 V CA -0.442 61.835 62.300 -0.038 0.000 0.821 78 V CB 1.064 32.877 31.823 -0.017 0.000 1.052 78 V HN 0.967 nan 8.190 nan 0.000 0.462 79 A N 7.448 130.213 122.820 -0.092 0.000 2.354 79 A HA 0.951 5.273 4.320 0.003 0.000 0.269 79 A C -0.142 177.468 177.584 0.043 0.000 1.109 79 A CA -0.310 51.626 52.037 -0.169 0.000 0.800 79 A CB 0.600 19.587 19.000 -0.021 0.000 1.045 79 A HN 0.994 nan 8.150 nan 0.000 0.489 80 M N 0.570 120.077 119.600 -0.156 0.000 2.534 80 M HA 0.659 5.142 4.480 0.003 0.000 0.280 80 M C -1.916 174.149 176.300 -0.391 0.000 1.217 80 M CA -0.786 54.407 55.300 -0.179 0.000 0.893 80 M CB 1.932 34.404 32.600 -0.213 0.000 1.730 80 M HN 0.209 nan 8.290 nan 0.000 0.483 81 V N 2.090 121.679 119.914 -0.542 0.000 2.483 81 V HA 0.620 4.742 4.120 0.003 0.000 0.297 81 V C -1.380 174.414 176.094 -0.501 0.000 1.027 81 V CA -0.278 61.755 62.300 -0.446 0.000 0.855 81 V CB 1.645 33.142 31.823 -0.543 0.000 0.995 81 V HN 0.733 nan 8.190 nan 0.000 0.424 82 F N 2.392 122.202 119.950 -0.234 0.000 2.480 82 F HA 0.608 5.137 4.527 0.003 0.000 0.329 82 F C 0.334 176.010 175.800 -0.206 0.000 1.091 82 F CA -0.450 57.437 58.000 -0.188 0.000 0.972 82 F CB 1.878 40.743 39.000 -0.224 0.000 1.150 82 F HN 0.504 nan 8.300 nan 0.000 0.467 83 E N 1.451 121.692 120.200 0.067 0.000 2.256 83 E HA 0.752 5.104 4.350 0.003 0.000 0.267 83 E C -0.597 176.034 176.600 0.051 0.000 0.892 83 E CA -0.697 55.696 56.400 -0.012 0.000 0.775 83 E CB 2.148 31.845 29.700 -0.005 0.000 1.207 83 E HN 0.855 nan 8.360 nan 0.000 0.420 84 G N 2.620 111.402 108.800 -0.030 0.000 2.321 84 G HA2 0.027 3.990 3.960 0.003 0.000 0.298 84 G HA3 0.027 3.990 3.960 0.003 0.000 0.298 84 G C -1.483 173.456 174.900 0.066 0.000 1.385 84 G CA -0.978 44.227 45.100 0.175 0.000 0.856 84 G HN 0.435 nan 8.290 nan 0.000 0.584 85 K N 0.338 120.919 120.400 0.303 0.000 2.416 85 K HA 0.415 4.737 4.320 0.003 0.000 0.283 85 K C 1.298 177.999 176.600 0.168 0.000 1.037 85 K CA 0.996 57.408 56.287 0.209 0.000 0.995 85 K CB 0.229 32.934 32.500 0.341 0.000 0.938 85 K HN 2.015 nan 8.250 nan 0.000 0.475 86 G N 3.037 111.868 108.800 0.052 0.000 2.341 86 G HA2 -0.267 3.695 3.960 0.003 0.000 0.292 86 G HA3 -0.267 3.695 3.960 0.003 0.000 0.292 86 G C 0.671 175.545 174.900 -0.044 0.000 1.021 86 G CA 0.524 45.641 45.100 0.029 0.000 0.905 86 G HN 0.558 nan 8.290 nan 0.000 0.508 87 V N -0.552 119.206 119.914 -0.260 0.000 2.407 87 V HA -0.196 3.926 4.120 0.003 0.000 0.248 87 V C 2.777 178.702 176.094 -0.282 0.000 1.055 87 V CA 2.718 64.660 62.300 -0.597 0.000 1.049 87 V CB -0.133 31.137 31.823 -0.922 0.000 0.662 87 V HN 0.443 nan 8.190 nan 0.000 0.455 88 V N 0.654 120.473 119.914 -0.158 0.000 2.287 88 V HA -0.250 3.872 4.120 0.003 0.000 0.248 88 V C 2.785 178.860 176.094 -0.033 0.000 1.053 88 V CA 2.352 64.603 62.300 -0.081 0.000 1.027 88 V CB -1.356 30.441 31.823 -0.042 0.000 0.646 88 V HN 0.645 nan 8.190 nan 0.000 0.447 89 A N -1.285 121.531 122.820 -0.007 0.000 1.930 89 A HA -0.146 4.176 4.320 0.003 0.000 0.215 89 A C 2.497 180.116 177.584 0.059 0.000 1.176 89 A CA 1.824 53.877 52.037 0.026 0.000 0.632 89 A CB -0.568 18.452 19.000 0.032 0.000 0.819 89 A HN 0.435 nan 8.150 nan 0.000 0.445 90 S N -0.485 115.269 115.700 0.090 0.000 2.368 90 S HA 0.017 4.489 4.470 0.003 0.000 0.224 90 S C 2.243 176.968 174.600 0.208 0.000 1.029 90 S CA 1.281 59.591 58.200 0.184 0.000 0.988 90 S CB -0.404 63.015 63.200 0.365 0.000 0.838 90 S HN 0.750 nan 8.310 nan 0.000 0.462 91 A N 1.827 124.737 122.820 0.149 0.000 1.883 91 A HA -0.146 4.176 4.320 0.003 0.000 0.217 91 A C 2.193 179.867 177.584 0.150 0.000 1.186 91 A CA 1.552 53.686 52.037 0.161 0.000 0.624 91 A CB -0.590 18.350 19.000 -0.101 0.000 0.822 91 A HN 0.551 nan 8.150 nan 0.000 0.444 92 R N -1.341 119.201 120.500 0.070 0.000 2.092 92 R HA -0.076 4.266 4.340 0.003 0.000 0.231 92 R C 2.101 178.439 176.300 0.063 0.000 1.119 92 R CA 1.288 57.419 56.100 0.053 0.000 0.970 92 R CB -0.514 29.801 30.300 0.025 0.000 0.864 92 R HN 0.495 nan 8.270 nan 0.000 0.440 93 L N 0.793 122.058 121.223 0.070 0.000 2.083 93 L HA -0.115 4.227 4.340 0.003 0.000 0.209 93 L C 2.004 178.904 176.870 0.051 0.000 1.083 93 L CA 1.733 56.605 54.840 0.055 0.000 0.752 93 L CB -0.233 41.861 42.059 0.057 0.000 0.899 93 L HN 0.139 nan 8.230 nan 0.000 0.433 94 M N -1.467 118.183 119.600 0.082 0.000 2.254 94 M HA -0.145 4.337 4.480 0.003 0.000 0.265 94 M C 2.195 178.521 176.300 0.043 0.000 1.066 94 M CA 1.518 56.846 55.300 0.046 0.000 1.123 94 M CB -0.247 32.389 32.600 0.059 0.000 1.388 94 M HN 0.236 nan 8.290 nan 0.000 0.425 95 I N -0.165 120.462 120.570 0.096 0.000 2.179 95 I HA -0.127 4.045 4.170 0.003 0.000 0.242 95 I C 1.403 177.551 176.117 0.051 0.000 1.088 95 I CA 1.259 62.614 61.300 0.091 0.000 1.357 95 I CB -0.472 37.587 38.000 0.097 0.000 1.051 95 I HN 0.508 nan 8.210 nan 0.000 0.409 96 G N -0.124 108.698 108.800 0.036 0.000 2.337 96 G HA2 -0.068 3.894 3.960 0.003 0.000 0.197 96 G HA3 -0.068 3.894 3.960 0.003 0.000 0.197 96 G C -0.625 174.288 174.900 0.021 0.000 1.238 96 G CA -0.328 44.782 45.100 0.018 0.000 1.119 96 G HN 0.398 nan 8.290 nan 0.000 0.514 97 V N -2.790 117.132 119.914 0.014 0.000 3.096 97 V HA 0.826 4.948 4.120 0.003 0.000 0.319 97 V C 1.682 177.784 176.094 0.013 0.000 1.103 97 V CA 0.844 63.152 62.300 0.014 0.000 1.016 97 V CB 0.804 32.632 31.823 0.008 0.000 1.090 97 V HN 1.419 nan 8.190 nan 0.000 0.449 98 T N 0.804 115.365 114.554 0.011 0.000 2.653 98 T HA -0.262 4.090 4.350 0.003 0.000 0.267 98 T C 0.964 175.655 174.700 -0.015 0.000 1.037 98 T CA 2.518 64.618 62.100 0.000 0.000 1.159 98 T CB -0.582 68.278 68.868 -0.013 0.000 0.859 98 T HN 0.873 nan 8.240 nan 0.000 0.449 99 N N 1.809 120.498 118.700 -0.017 0.000 2.439 99 N HA 0.082 4.824 4.740 0.003 0.000 0.249 99 N C -1.909 173.593 175.510 -0.012 0.000 1.003 99 N CA -1.999 51.038 53.050 -0.022 0.000 0.942 99 N CB 1.756 40.227 38.487 -0.026 0.000 1.115 99 N HN 0.063 nan 8.380 nan 0.000 0.505 100 P HA -0.166 nan 4.420 nan 0.000 0.218 100 P C 1.420 178.712 177.300 -0.012 0.000 1.148 100 P CA 0.981 64.081 63.100 -0.001 0.000 0.822 100 P CB 0.374 32.082 31.700 0.014 0.000 0.784 101 L N -0.841 120.373 121.223 -0.015 0.000 2.201 101 L HA -0.075 4.267 4.340 0.003 0.000 0.212 101 L C 2.426 179.284 176.870 -0.020 0.000 1.105 101 L CA 1.359 56.188 54.840 -0.018 0.000 0.775 101 L CB -0.729 41.319 42.059 -0.018 0.000 0.913 101 L HN -0.032 nan 8.230 nan 0.000 0.440 102 A N -1.737 121.072 122.820 -0.018 0.000 2.308 102 A HA 0.178 4.500 4.320 0.003 0.000 0.217 102 A C 0.999 178.572 177.584 -0.017 0.000 1.216 102 A CA -0.109 51.918 52.037 -0.017 0.000 0.864 102 A CB 0.066 19.058 19.000 -0.013 0.000 0.902 102 A HN 0.199 nan 8.150 nan 0.000 0.499 103 S N 0.955 116.644 115.700 -0.020 0.000 2.545 103 S HA 0.539 5.011 4.470 0.003 0.000 0.275 103 S C 0.577 175.156 174.600 -0.036 0.000 1.299 103 S CA -0.124 58.063 58.200 -0.022 0.000 1.048 103 S CB 1.107 64.296 63.200 -0.018 0.000 0.938 103 S HN 0.654 nan 8.310 nan 0.000 0.496 104 A N 4.710 127.509 122.820 -0.036 0.000 2.445 104 A HA 0.461 4.783 4.320 0.003 0.000 0.242 104 A C -2.483 175.061 177.584 -0.066 0.000 1.075 104 A CA -1.278 50.732 52.037 -0.045 0.000 0.777 104 A CB -0.492 18.486 19.000 -0.036 0.000 1.013 104 A HN 0.478 nan 8.150 nan 0.000 0.493 105 P HA 0.343 nan 4.420 nan 0.000 0.268 105 P C 1.002 178.241 177.300 -0.101 0.000 1.204 105 P CA 1.599 64.638 63.100 -0.101 0.000 0.768 105 P CB 0.944 32.593 31.700 -0.085 0.000 0.842 106 G N 1.587 110.306 108.800 -0.134 0.000 2.481 106 G HA2 -0.182 3.780 3.960 0.003 0.000 0.200 106 G HA3 -0.182 3.780 3.960 0.003 0.000 0.200 106 G C 0.296 175.124 174.900 -0.121 0.000 1.012 106 G CA 0.168 45.197 45.100 -0.118 0.000 0.676 106 G HN 0.737 nan 8.290 nan 0.000 0.488 107 S N 0.784 116.418 115.700 -0.109 0.000 2.617 107 S HA 0.703 5.175 4.470 0.003 0.000 0.269 107 S C 1.641 176.183 174.600 -0.096 0.000 1.292 107 S CA -0.166 57.987 58.200 -0.079 0.000 1.010 107 S CB 1.522 64.696 63.200 -0.043 0.000 0.944 107 S HN 0.369 nan 8.310 nan 0.000 0.536 108 I N 1.005 121.566 120.570 -0.015 0.000 2.099 108 I HA -0.227 3.945 4.170 0.003 0.000 0.239 108 I C 2.961 179.138 176.117 0.101 0.000 1.066 108 I CA 1.586 62.949 61.300 0.106 0.000 1.324 108 I CB -0.480 37.617 38.000 0.162 0.000 1.037 108 I HN 0.704 nan 8.210 nan 0.000 0.401 109 R N 0.681 121.226 120.500 0.074 0.000 2.096 109 R HA -0.113 4.229 4.340 0.003 0.000 0.235 109 R C 2.426 178.718 176.300 -0.013 0.000 1.127 109 R CA 1.386 57.522 56.100 0.060 0.000 0.968 109 R CB -0.685 29.644 30.300 0.049 0.000 0.861 109 R HN 0.501 nan 8.270 nan 0.000 0.440 110 G N 0.871 109.634 108.800 -0.063 0.000 2.432 110 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 110 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 110 G C 0.766 175.558 174.900 -0.180 0.000 1.135 110 G CA 0.977 46.018 45.100 -0.099 0.000 0.767 110 G HN 0.234 nan 8.290 nan 0.000 0.550 111 D N -0.280 119.911 120.400 -0.347 0.000 2.240 111 D HA 0.079 4.721 4.640 0.003 0.000 0.206 111 D C 1.466 177.380 176.300 -0.643 0.000 0.963 111 D CA 0.541 54.157 54.000 -0.640 0.000 0.863 111 D CB -0.027 40.065 40.800 -1.179 0.000 0.973 111 D HN 0.440 nan 8.370 nan 0.000 0.501 112 F N -0.136 119.810 119.950 -0.007 0.000 2.784 112 F HA 0.368 4.895 4.527 -0.001 0.000 0.323 112 F C 1.360 177.163 175.800 0.004 0.000 1.085 112 F CA -0.562 57.438 58.000 -0.000 0.000 1.196 112 F CB 0.307 39.310 39.000 0.004 0.000 1.053 112 F HN -0.226 nan 8.300 nan 0.000 0.578 113 G N 0.177 109.059 108.800 0.136 0.000 2.389 113 G HA2 0.474 4.436 3.960 0.003 0.000 0.328 113 G HA3 0.474 4.436 3.960 0.003 0.000 0.328 113 G C -0.095 174.828 174.900 0.039 0.000 1.133 113 G CA -0.139 45.015 45.100 0.089 0.000 0.891 113 G HN 0.007 nan 8.290 nan 0.000 0.485 114 V N 0.256 120.186 119.914 0.027 0.000 3.408 114 V HA 0.292 4.414 4.120 0.003 0.000 0.263 114 V C -0.346 175.742 176.094 -0.010 0.000 1.503 114 V CA 0.480 62.783 62.300 0.006 0.000 1.046 114 V CB 0.614 32.442 31.823 0.008 0.000 0.851 114 V HN 0.598 nan 8.190 nan 0.000 0.435 115 D N -0.618 119.772 120.400 -0.016 0.000 2.457 115 D HA 0.268 4.910 4.640 0.003 0.000 0.240 115 D C 0.608 176.878 176.300 -0.050 0.000 1.041 115 D CA 0.246 54.222 54.000 -0.041 0.000 0.861 115 D CB 2.735 43.499 40.800 -0.060 0.000 1.394 115 D HN -0.050 nan 8.370 nan 0.000 0.473 116 V N 3.359 123.231 119.914 -0.070 0.000 2.667 116 V HA 0.020 4.142 4.120 0.003 0.000 0.252 116 V C 1.745 177.769 176.094 -0.116 0.000 1.065 116 V CA 2.426 64.674 62.300 -0.087 0.000 1.083 116 V CB -0.109 31.646 31.823 -0.113 0.000 0.692 116 V HN 0.693 nan 8.190 nan 0.000 0.468 117 G N -0.165 108.548 108.800 -0.145 0.000 2.551 117 G HA2 -0.035 3.927 3.960 0.003 0.000 0.216 117 G HA3 -0.035 3.927 3.960 0.003 0.000 0.216 117 G C 1.073 175.833 174.900 -0.233 0.000 1.137 117 G CA -0.134 44.846 45.100 -0.200 0.000 0.798 117 G HN 0.421 nan 8.290 nan 0.000 0.536 118 R N 1.331 121.735 120.500 -0.159 0.000 3.194 118 R HA 0.133 4.475 4.340 0.003 0.000 0.306 118 R C -0.197 176.111 176.300 0.013 0.000 1.347 118 R CA -0.358 55.682 56.100 -0.100 0.000 1.540 118 R CB 0.175 30.411 30.300 -0.106 0.000 1.352 118 R HN 0.402 nan 8.270 nan 0.000 0.621 119 N N 1.083 119.812 118.700 0.050 0.000 2.378 119 N HA 0.047 4.789 4.740 0.003 0.000 0.243 119 N C 0.898 176.482 175.510 0.124 0.000 1.137 119 N CA -0.362 52.734 53.050 0.076 0.000 0.862 119 N CB -0.280 38.239 38.487 0.054 0.000 1.116 119 N HN 0.425 nan 8.380 nan 0.000 0.499 120 I N -1.727 118.929 120.570 0.145 0.000 4.154 120 I HA -0.402 3.770 4.170 0.003 0.000 0.103 120 I C 0.478 176.683 176.117 0.145 0.000 0.534 120 I CA 1.831 63.218 61.300 0.145 0.000 1.134 120 I CB -0.792 37.286 38.000 0.130 0.000 1.004 120 I HN 0.435 nan 8.210 nan 0.000 0.192 121 I N -1.088 119.574 120.570 0.154 0.000 2.865 121 I HA 0.501 4.673 4.170 0.003 0.000 0.302 121 I C -0.556 175.676 176.117 0.192 0.000 1.140 121 I CA -0.743 60.647 61.300 0.151 0.000 1.021 121 I CB 2.137 40.217 38.000 0.134 0.000 1.233 121 I HN 0.189 nan 8.210 nan 0.000 0.427 122 H N 4.194 123.317 119.070 0.087 0.000 2.569 122 H HA 0.813 5.371 4.556 0.003 0.000 0.357 122 H C -0.849 174.518 175.328 0.064 0.000 1.153 122 H CA -0.283 55.846 56.048 0.135 0.000 1.193 122 H CB 2.067 31.954 29.762 0.208 0.000 1.602 122 H HN 0.736 nan 8.280 nan 0.000 0.523 123 G N 1.771 110.247 108.800 -0.540 0.000 2.667 123 G HA2 0.379 4.342 3.960 0.003 0.000 0.298 123 G HA3 0.379 4.342 3.960 0.003 0.000 0.298 123 G C -1.200 173.511 174.900 -0.316 0.000 1.377 123 G CA -0.854 44.093 45.100 -0.254 0.000 0.964 123 G HN 0.672 nan 8.290 nan 0.000 0.493 124 S N 0.145 115.840 115.700 -0.009 0.000 2.562 124 S HA 0.185 4.657 4.470 0.003 0.000 0.281 124 S C 0.918 175.521 174.600 0.006 0.000 1.333 124 S CA 0.174 58.423 58.200 0.081 0.000 1.052 124 S CB 1.314 64.597 63.200 0.138 0.000 0.884 124 S HN 0.793 nan 8.310 nan 0.000 0.506 125 D N -0.157 120.258 120.400 0.025 0.000 2.350 125 D HA 0.087 4.729 4.640 0.003 0.000 0.213 125 D C 0.455 176.770 176.300 0.025 0.000 1.031 125 D CA 0.026 54.038 54.000 0.021 0.000 0.861 125 D CB 0.032 40.854 40.800 0.037 0.000 0.926 125 D HN 0.406 nan 8.370 nan 0.000 0.520 126 S N -1.914 113.803 115.700 0.029 0.000 2.587 126 S HA 0.277 4.749 4.470 0.003 0.000 0.269 126 S C 0.473 175.086 174.600 0.022 0.000 1.154 126 S CA -0.530 57.684 58.200 0.022 0.000 0.824 126 S CB 1.254 64.468 63.200 0.023 0.000 1.118 126 S HN -0.193 nan 8.310 nan 0.000 0.462 127 V N 1.544 121.465 119.914 0.012 0.000 2.594 127 V HA -0.123 3.999 4.120 0.003 0.000 0.253 127 V C 2.390 178.493 176.094 0.014 0.000 1.069 127 V CA 2.491 64.795 62.300 0.008 0.000 1.082 127 V CB -1.230 30.592 31.823 -0.001 0.000 0.680 127 V HN 0.897 nan 8.190 nan 0.000 0.469 128 E N 0.814 121.023 120.200 0.015 0.000 2.047 128 E HA -0.139 4.213 4.350 0.003 0.000 0.191 128 E C 2.423 179.035 176.600 0.021 0.000 0.987 128 E CA 1.588 57.997 56.400 0.014 0.000 0.799 128 E CB -0.419 29.288 29.700 0.012 0.000 0.752 128 E HN 0.755 nan 8.360 nan 0.000 0.449 129 S N 0.442 116.161 115.700 0.031 0.000 2.414 129 S HA 0.055 4.527 4.470 0.003 0.000 0.227 129 S C 2.188 176.829 174.600 0.068 0.000 1.022 129 S CA 0.568 58.795 58.200 0.044 0.000 0.958 129 S CB -0.233 62.999 63.200 0.055 0.000 0.797 129 S HN 0.277 nan 8.310 nan 0.000 0.493 130 A N 3.658 126.519 122.820 0.069 0.000 1.865 130 A HA -0.164 4.158 4.320 0.003 0.000 0.217 130 A C 2.117 179.742 177.584 0.067 0.000 1.191 130 A CA 1.819 53.910 52.037 0.090 0.000 0.623 130 A CB -0.975 18.058 19.000 0.055 0.000 0.826 130 A HN 0.527 nan 8.150 nan 0.000 0.444 131 N N -0.576 118.147 118.700 0.037 0.000 2.223 131 N HA -0.155 4.587 4.740 0.003 0.000 0.185 131 N C 1.812 177.336 175.510 0.024 0.000 1.016 131 N CA 1.313 54.378 53.050 0.025 0.000 0.863 131 N CB -0.502 37.993 38.487 0.013 0.000 0.983 131 N HN 0.619 nan 8.380 nan 0.000 0.429 132 R N 1.437 121.951 120.500 0.022 0.000 2.062 132 R HA -0.040 4.302 4.340 0.003 0.000 0.229 132 R C 1.540 177.848 176.300 0.013 0.000 1.128 132 R CA 1.184 57.292 56.100 0.013 0.000 0.960 132 R CB 0.037 30.342 30.300 0.009 0.000 0.855 132 R HN 0.270 nan 8.270 nan 0.000 0.432 133 E N 0.475 120.683 120.200 0.013 0.000 2.051 133 E HA -0.171 4.181 4.350 0.003 0.000 0.192 133 E C 2.109 178.629 176.600 -0.134 0.000 0.991 133 E CA 1.514 57.885 56.400 -0.048 0.000 0.799 133 E CB -0.141 29.508 29.700 -0.085 0.000 0.748 133 E HN 0.388 nan 8.360 nan 0.000 0.449 134 I N 1.197 121.741 120.570 -0.044 0.000 2.208 134 I HA -0.282 3.890 4.170 0.003 0.000 0.245 134 I C 2.472 178.689 176.117 0.166 0.000 1.097 134 I CA 1.045 62.404 61.300 0.100 0.000 1.363 134 I CB -0.340 37.710 38.000 0.084 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.413 135 A N 0.273 123.143 122.820 0.082 0.000 2.066 135 A HA -0.076 4.246 4.320 0.003 0.000 0.218 135 A C 2.333 179.941 177.584 0.040 0.000 1.157 135 A CA 0.903 52.981 52.037 0.068 0.000 0.670 135 A CB -0.468 18.550 19.000 0.030 0.000 0.804 135 A HN 0.412 nan 8.150 nan 0.000 0.453 136 L N -2.311 118.923 121.223 0.018 0.000 2.095 136 L HA -0.107 4.235 4.340 0.003 0.000 0.204 136 L C 2.220 178.979 176.870 -0.184 0.000 1.080 136 L CA 1.169 55.950 54.840 -0.098 0.000 0.759 136 L CB -0.142 41.844 42.059 -0.122 0.000 0.914 136 L HN 0.666 nan 8.230 nan 0.000 0.439 137 W N -1.493 119.682 121.300 -0.209 0.000 2.762 137 W HA 0.116 4.778 4.660 0.004 0.000 0.265 137 W C 0.293 176.607 176.519 -0.341 0.000 1.263 137 W CA -0.458 56.728 57.345 -0.265 0.000 1.411 137 W CB 0.010 29.299 29.460 -0.285 0.000 1.065 137 W HN -0.169 nan 8.180 nan 0.000 0.609 138 F N 1.526 121.569 119.950 0.155 0.000 2.480 138 F HA 0.401 4.929 4.527 0.003 0.000 0.329 138 F C 0.521 176.346 175.800 0.043 0.000 1.091 138 F CA -1.362 56.699 58.000 0.102 0.000 0.972 138 F CB 0.948 40.013 39.000 0.108 0.000 1.150 138 F HN -0.568 nan 8.300 nan 0.000 0.467 139 K N 3.025 123.540 120.400 0.191 0.000 2.118 139 K HA 0.310 4.632 4.320 0.003 0.000 0.267 139 K C -1.987 174.690 176.600 0.128 0.000 0.991 139 K CA -2.147 54.204 56.287 0.107 0.000 0.916 139 K CB 0.857 33.391 32.500 0.056 0.000 1.041 139 K HN 0.179 nan 8.250 nan 0.000 0.455 140 P HA -0.171 nan 4.420 nan 0.000 0.217 140 P C 0.308 177.640 177.300 0.054 0.000 1.148 140 P CA 1.381 64.516 63.100 0.059 0.000 0.828 140 P CB 0.343 32.064 31.700 0.035 0.000 0.783 141 E N -0.430 119.803 120.200 0.054 0.000 2.338 141 E HA -0.141 4.212 4.350 0.003 0.000 0.197 141 E C 1.438 178.075 176.600 0.062 0.000 1.007 141 E CA 0.840 57.268 56.400 0.045 0.000 0.849 141 E CB -0.665 29.056 29.700 0.035 0.000 0.774 141 E HN 0.483 nan 8.360 nan 0.000 0.506 142 E N 0.025 120.289 120.200 0.107 0.000 2.474 142 E HA 0.100 4.452 4.350 0.003 0.000 0.194 142 E C -0.123 176.549 176.600 0.121 0.000 1.041 142 E CA 0.004 56.497 56.400 0.155 0.000 0.874 142 E CB 0.273 30.143 29.700 0.284 0.000 0.914 142 E HN 0.207 nan 8.360 nan 0.000 0.498 143 L N 1.651 122.907 121.223 0.055 0.000 2.317 143 L HA 0.359 4.701 4.340 0.003 0.000 0.281 143 L C -0.059 176.793 176.870 -0.031 0.000 1.024 143 L CA -0.786 54.032 54.840 -0.037 0.000 0.810 143 L CB 1.500 43.523 42.059 -0.060 0.000 1.240 143 L HN -0.051 nan 8.230 nan 0.000 0.427 144 L N 2.079 123.269 121.223 -0.054 0.000 2.426 144 L HA 0.165 4.507 4.340 0.003 0.000 0.271 144 L C 1.005 177.857 176.870 -0.030 0.000 1.169 144 L CA 0.082 54.901 54.840 -0.034 0.000 0.836 144 L CB 1.205 43.241 42.059 -0.038 0.000 1.112 144 L HN 0.792 nan 8.230 nan 0.000 0.465 145 T N -0.363 114.181 114.554 -0.017 0.000 2.988 145 T HA 0.020 4.372 4.350 0.003 0.000 0.240 145 T C 0.462 175.154 174.700 -0.013 0.000 1.014 145 T CA 0.189 62.281 62.100 -0.015 0.000 1.155 145 T CB 0.168 69.031 68.868 -0.008 0.000 0.872 145 T HN 0.410 nan 8.240 nan 0.000 0.440 146 E N 2.448 122.643 120.200 -0.007 0.000 1.932 146 E HA 0.232 4.584 4.350 0.003 0.000 0.275 146 E C 0.619 177.218 176.600 -0.000 0.000 1.159 146 E CA -0.069 56.330 56.400 -0.003 0.000 0.905 146 E CB 1.403 31.104 29.700 0.001 0.000 1.059 146 E HN 0.103 nan 8.360 nan 0.000 0.400 147 V N 3.616 123.530 119.914 0.000 0.000 2.398 147 V HA -0.009 4.113 4.120 0.003 0.000 0.236 147 V C 0.160 176.272 176.094 0.029 0.000 1.054 147 V CA 0.915 63.221 62.300 0.010 0.000 1.060 147 V CB -0.074 31.752 31.823 0.005 0.000 0.707 147 V HN 0.723 nan 8.190 nan 0.000 0.480 148 K N 1.374 121.791 120.400 0.028 0.000 5.587 148 K HA -0.119 4.203 4.320 0.003 0.000 0.436 148 K C -2.241 174.408 176.600 0.082 0.000 1.020 148 K CA 0.700 57.014 56.287 0.045 0.000 1.212 148 K CB -1.259 31.261 32.500 0.034 0.000 1.905 148 K HN 0.636 nan 8.250 nan 0.000 0.351 149 P HA 0.135 nan 4.420 nan 0.000 0.279 149 P C -0.532 176.868 177.300 0.167 0.000 1.276 149 P CA -0.651 62.565 63.100 0.192 0.000 0.801 149 P CB 0.542 32.459 31.700 0.362 0.000 1.127 150 N N 1.766 120.541 118.700 0.125 0.000 2.359 150 N HA -0.046 4.696 4.740 0.003 0.000 0.261 150 N C -1.219 174.341 175.510 0.083 0.000 1.267 150 N CA -0.834 52.258 53.050 0.070 0.000 0.864 150 N CB 0.262 38.762 38.487 0.020 0.000 1.063 150 N HN 0.234 nan 8.380 nan 0.000 0.474 151 P HA -0.050 nan 4.420 nan 0.000 0.230 151 P C 0.104 177.427 177.300 0.038 0.000 1.158 151 P CA 0.809 63.955 63.100 0.076 0.000 0.769 151 P CB 0.371 32.105 31.700 0.056 0.000 0.807 152 N N -0.448 118.251 118.700 -0.002 0.000 2.398 152 N HA 0.103 4.845 4.740 0.003 0.000 0.188 152 N C 1.571 177.024 175.510 -0.094 0.000 1.122 152 N CA 0.356 53.385 53.050 -0.034 0.000 0.866 152 N CB 0.169 38.635 38.487 -0.035 0.000 0.970 152 N HN 0.305 nan 8.380 nan 0.000 0.462 153 L N -0.878 120.252 121.223 -0.155 0.000 2.286 153 L HA 0.145 4.487 4.340 0.003 0.000 0.203 153 L C -0.137 176.434 176.870 -0.498 0.000 1.068 153 L CA 0.595 55.196 54.840 -0.398 0.000 0.811 153 L CB -0.006 41.679 42.059 -0.622 0.000 0.989 153 L HN -0.022 nan 8.230 nan 0.000 0.467 154 Y N -0.080 120.233 120.300 0.021 0.000 2.429 154 Y HA 0.423 4.976 4.550 0.003 0.000 0.342 154 Y C 0.307 176.218 175.900 0.018 0.000 1.004 154 Y CA -1.316 56.799 58.100 0.025 0.000 1.075 154 Y CB 1.269 39.751 38.460 0.035 0.000 1.214 154 Y HN -0.129 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.305 120.200 0.175 0.000 2.725 155 E HA 0.000 4.352 4.350 0.003 0.000 0.291 155 E CA 0.000 56.460 56.400 0.099 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440