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 3eov_1_B DATA FIRST_RESID 22 DATA SEQUENCE EPEVTAKVYF DVMIDSEPLG RITIGLFGKD APLTTENFRQ LCTGEHGFGY DATA SEQUENCE KDSIFHRVIQ NFMIQGGDFT NFDGTGGKSI YGEKFADENL NVKHFVGALS DATA SEQUENCE MANAGPNTNG SQFFITTAPT PWLDGRHVVF GKVLDGMDVV LRIEKTKTNS DATA SEQUENCE HDRPVKPVKI VASGEL 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.309 176.600 -0.484 0.000 1.382 22 E CA 0.000 56.130 56.400 -0.451 0.000 0.976 22 E CB 0.000 29.364 29.700 -0.560 0.000 0.812 23 P HA 0.279 nan 4.420 nan 0.000 0.273 23 P C -0.382 176.536 177.300 -0.638 0.000 1.258 23 P CA -0.394 62.248 63.100 -0.763 0.000 0.802 23 P CB 0.511 31.565 31.700 -1.076 0.000 1.040 24 E N 0.100 120.091 120.200 -0.348 0.000 2.229 24 E HA 0.218 4.563 4.350 -0.008 0.000 0.283 24 E C -1.079 175.532 176.600 0.019 0.000 1.030 24 E CA -0.577 55.741 56.400 -0.136 0.000 0.836 24 E CB 0.587 30.248 29.700 -0.065 0.000 1.068 24 E HN 0.050 nan 8.360 nan 0.000 0.401 25 V N 5.157 125.122 119.914 0.085 0.000 2.432 25 V HA 0.037 4.152 4.120 -0.008 0.000 0.271 25 V C 1.311 177.474 176.094 0.115 0.000 1.046 25 V CA 0.540 62.953 62.300 0.190 0.000 0.945 25 V CB 0.970 32.892 31.823 0.165 0.000 0.992 25 V HN 0.957 nan 8.190 nan 0.000 0.471 26 T N 1.791 116.422 114.554 0.128 0.000 3.000 26 T HA 0.507 4.852 4.350 -0.008 0.000 0.248 26 T C 0.504 175.248 174.700 0.073 0.000 1.034 26 T CA 0.542 62.694 62.100 0.086 0.000 1.060 26 T CB 0.525 69.447 68.868 0.089 0.000 0.983 26 T HN 0.823 nan 8.240 nan 0.000 0.482 27 A N 0.504 123.372 122.820 0.080 0.000 2.527 27 A HA 0.794 5.109 4.320 -0.008 0.000 0.293 27 A C -1.424 176.194 177.584 0.057 0.000 1.117 27 A CA -1.069 51.006 52.037 0.063 0.000 0.723 27 A CB 1.562 20.602 19.000 0.066 0.000 1.313 27 A HN 0.282 nan 8.150 nan 0.000 0.411 28 K N 0.411 120.842 120.400 0.050 0.000 2.397 28 K HA 0.638 4.953 4.320 -0.008 0.000 0.253 28 K C -0.783 175.848 176.600 0.051 0.000 0.932 28 K CA -0.661 55.653 56.287 0.045 0.000 0.795 28 K CB 2.281 34.810 32.500 0.049 0.000 1.159 28 K HN 0.784 nan 8.250 nan 0.000 0.424 29 V N -0.716 119.210 119.914 0.020 0.000 3.164 29 V HA 0.758 4.873 4.120 -0.008 0.000 0.313 29 V C -1.294 174.766 176.094 -0.057 0.000 1.188 29 V CA -0.883 61.385 62.300 -0.053 0.000 1.058 29 V CB 1.299 33.049 31.823 -0.121 0.000 1.110 29 V HN 0.868 nan 8.190 nan 0.000 0.453 30 Y N -1.606 118.528 120.300 -0.275 0.000 2.656 30 Y HA 0.869 5.414 4.550 -0.009 0.000 0.334 30 Y C -2.153 173.566 175.900 -0.302 0.000 1.179 30 Y CA -1.936 55.998 58.100 -0.278 0.000 1.050 30 Y CB 1.527 39.934 38.460 -0.089 0.000 1.308 30 Y HN 0.530 nan 8.280 nan 0.000 0.456 31 F N 1.447 121.536 119.950 0.231 0.000 2.539 31 F HA 0.431 4.953 4.527 -0.009 0.000 0.318 31 F C -0.875 175.081 175.800 0.260 0.000 1.135 31 F CA -1.361 56.744 58.000 0.175 0.000 0.915 31 F CB 1.846 40.951 39.000 0.175 0.000 1.176 31 F HN 0.482 nan 8.300 nan 0.000 0.440 32 D N 2.749 123.418 120.400 0.449 0.000 2.317 32 D HA 0.454 5.089 4.640 -0.008 0.000 0.234 32 D C -0.489 175.961 176.300 0.250 0.000 1.112 32 D CA 0.094 54.277 54.000 0.305 0.000 0.840 32 D CB 1.885 42.841 40.800 0.260 0.000 1.078 32 D HN 0.111 nan 8.370 nan 0.000 0.486 33 V N 3.790 123.831 119.914 0.212 0.000 2.612 33 V HA 0.549 4.664 4.120 -0.008 0.000 0.301 33 V C 0.356 176.525 176.094 0.126 0.000 1.046 33 V CA -0.554 61.854 62.300 0.179 0.000 0.946 33 V CB 1.760 33.687 31.823 0.174 0.000 1.003 33 V HN 0.451 nan 8.190 nan 0.000 0.459 34 M N 4.077 123.748 119.600 0.119 0.000 2.531 34 M HA 0.579 5.054 4.480 -0.008 0.000 0.286 34 M C -1.204 175.149 176.300 0.088 0.000 1.232 34 M CA -0.406 54.949 55.300 0.092 0.000 0.877 34 M CB 2.817 35.469 32.600 0.088 0.000 1.726 34 M HN 0.408 nan 8.290 nan 0.000 0.463 35 I N 1.838 122.448 120.570 0.067 0.000 2.934 35 I HA 0.180 4.345 4.170 -0.008 0.000 0.312 35 I C -0.616 175.535 176.117 0.055 0.000 1.342 35 I CA -0.138 61.199 61.300 0.062 0.000 0.946 35 I CB 0.319 38.346 38.000 0.044 0.000 2.034 35 I HN 0.707 nan 8.210 nan 0.000 0.604 36 D N 3.737 124.174 120.400 0.061 0.000 4.044 36 D HA -0.203 4.431 4.640 -0.008 0.000 0.242 36 D C 0.977 177.303 176.300 0.043 0.000 1.076 36 D CA 1.241 55.272 54.000 0.051 0.000 1.171 36 D CB 0.016 40.844 40.800 0.046 0.000 0.866 36 D HN 0.929 nan 8.370 nan 0.000 0.413 37 S N 0.914 116.640 115.700 0.044 0.000 2.450 37 S HA -0.335 4.130 4.470 -0.008 0.000 0.248 37 S C 0.245 174.867 174.600 0.037 0.000 1.240 37 S CA 1.839 60.062 58.200 0.038 0.000 1.532 37 S CB -0.892 62.327 63.200 0.031 0.000 1.941 37 S HN 0.699 nan 8.310 nan 0.000 0.623 38 E N 3.416 123.639 120.200 0.039 0.000 2.133 38 E HA 0.449 4.794 4.350 -0.008 0.000 0.274 38 E C -2.809 173.817 176.600 0.042 0.000 0.930 38 E CA -2.437 53.985 56.400 0.036 0.000 0.770 38 E CB 1.681 31.399 29.700 0.030 0.000 1.104 38 E HN 0.398 nan 8.360 nan 0.000 0.403 39 P HA 0.082 nan 4.420 nan 0.000 0.282 39 P C 0.129 177.455 177.300 0.044 0.000 1.274 39 P CA -0.273 62.856 63.100 0.049 0.000 0.770 39 P CB 1.265 32.992 31.700 0.045 0.000 0.867 40 L N 2.980 124.234 121.223 0.051 0.000 2.253 40 L HA 0.396 4.731 4.340 -0.008 0.000 0.205 40 L C 1.594 178.492 176.870 0.046 0.000 1.078 40 L CA 1.777 56.642 54.840 0.042 0.000 0.805 40 L CB -1.012 41.069 42.059 0.038 0.000 0.963 40 L HN 0.777 nan 8.230 nan 0.000 0.459 41 G N -1.022 107.817 108.800 0.065 0.000 2.320 41 G HA2 0.086 4.041 3.960 -0.008 0.000 0.274 41 G HA3 0.086 4.041 3.960 -0.008 0.000 0.274 41 G C -1.265 173.696 174.900 0.102 0.000 1.324 41 G CA -0.620 44.520 45.100 0.067 0.000 0.957 41 G HN 0.122 nan 8.290 nan 0.000 0.481 42 R N -0.496 120.058 120.500 0.091 0.000 2.589 42 R HA 0.769 5.104 4.340 -0.008 0.000 0.293 42 R C -0.744 175.635 176.300 0.131 0.000 0.963 42 R CA -0.875 55.304 56.100 0.131 0.000 0.905 42 R CB 1.045 31.384 30.300 0.065 0.000 1.144 42 R HN 0.461 nan 8.270 nan 0.000 0.459 43 I N 3.440 124.126 120.570 0.194 0.000 2.382 43 I HA 0.205 4.370 4.170 -0.008 0.000 0.285 43 I C -0.435 175.744 176.117 0.104 0.000 1.007 43 I CA -0.634 60.761 61.300 0.158 0.000 1.142 43 I CB 2.105 40.258 38.000 0.255 0.000 1.289 43 I HN 0.588 nan 8.210 nan 0.000 0.453 44 T N 7.386 121.976 114.554 0.060 0.000 2.743 44 T HA 0.539 4.884 4.350 -0.008 0.000 0.293 44 T C 0.035 174.729 174.700 -0.009 0.000 0.945 44 T CA -0.092 62.031 62.100 0.037 0.000 1.030 44 T CB 0.523 69.408 68.868 0.028 0.000 0.912 44 T HN 0.278 nan 8.240 nan 0.000 0.483 45 I N 2.354 122.891 120.570 -0.056 0.000 2.441 45 I HA 0.561 4.726 4.170 -0.008 0.000 0.295 45 I C 0.823 176.891 176.117 -0.081 0.000 0.994 45 I CA -0.903 60.333 61.300 -0.108 0.000 1.144 45 I CB 1.866 39.745 38.000 -0.201 0.000 1.314 45 I HN 0.634 nan 8.210 nan 0.000 0.445 46 G N 6.308 115.052 108.800 -0.093 0.000 2.379 46 G HA2 0.702 4.657 3.960 -0.008 0.000 0.327 46 G HA3 0.702 4.657 3.960 -0.008 0.000 0.327 46 G C -0.899 173.922 174.900 -0.133 0.000 1.145 46 G CA -0.500 44.579 45.100 -0.034 0.000 0.905 46 G HN 0.404 nan 8.290 nan 0.000 0.466 47 L N 1.147 122.347 121.223 -0.038 0.000 2.325 47 L HA 0.445 4.780 4.340 -0.008 0.000 0.278 47 L C -0.256 176.729 176.870 0.193 0.000 1.023 47 L CA -0.764 54.037 54.840 -0.065 0.000 0.811 47 L CB 1.983 44.068 42.059 0.043 0.000 1.249 47 L HN 0.511 nan 8.230 nan 0.000 0.431 48 F N 1.393 121.377 119.950 0.056 0.000 2.573 48 F HA 0.150 4.672 4.527 -0.009 0.000 0.349 48 F C 1.639 177.481 175.800 0.070 0.000 1.213 48 F CA -0.726 57.307 58.000 0.054 0.000 1.300 48 F CB 0.442 39.476 39.000 0.057 0.000 1.661 48 F HN 0.799 nan 8.300 nan 0.000 0.616 49 G N 1.469 110.407 108.800 0.230 0.000 2.469 49 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.220 49 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.220 49 G C 1.617 176.591 174.900 0.124 0.000 1.136 49 G CA 0.544 45.735 45.100 0.152 0.000 0.759 49 G HN 0.409 nan 8.290 nan 0.000 0.562 50 K N -0.038 120.428 120.400 0.110 0.000 2.418 50 K HA 0.048 4.363 4.320 -0.008 0.000 0.195 50 K C 1.357 178.003 176.600 0.076 0.000 1.035 50 K CA 0.987 57.319 56.287 0.074 0.000 1.003 50 K CB 0.183 32.709 32.500 0.043 0.000 0.793 50 K HN 0.285 nan 8.250 nan 0.000 0.494 51 D N -0.209 120.260 120.400 0.115 0.000 2.366 51 D HA 0.068 4.703 4.640 -0.008 0.000 0.205 51 D C -0.193 176.186 176.300 0.132 0.000 1.022 51 D CA 0.239 54.306 54.000 0.112 0.000 0.868 51 D CB 0.839 41.714 40.800 0.125 0.000 0.953 51 D HN 0.094 nan 8.370 nan 0.000 0.514 52 A N 0.718 123.629 122.820 0.152 0.000 3.044 52 A HA 0.250 4.565 4.320 -0.008 0.000 0.289 52 A C -2.121 175.537 177.584 0.125 0.000 1.236 52 A CA -0.815 51.306 52.037 0.140 0.000 0.871 52 A CB 0.641 19.746 19.000 0.175 0.000 1.424 52 A HN -0.164 nan 8.150 nan 0.000 0.564 53 P HA -0.153 nan 4.420 nan 0.000 0.215 53 P C 1.586 178.935 177.300 0.081 0.000 1.157 53 P CA 0.918 64.067 63.100 0.082 0.000 0.863 53 P CB 0.184 31.919 31.700 0.059 0.000 0.787 54 L N -0.590 120.669 121.223 0.060 0.000 2.017 54 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 54 L C 2.743 179.688 176.870 0.124 0.000 1.073 54 L CA 2.189 57.058 54.840 0.049 0.000 0.745 54 L CB -1.821 40.172 42.059 -0.110 0.000 0.894 54 L HN 0.032 nan 8.230 nan 0.000 0.432 55 T N -0.904 113.730 114.554 0.134 0.000 2.652 55 T HA -0.202 4.143 4.350 -0.008 0.000 0.267 55 T C 1.933 176.599 174.700 -0.057 0.000 1.039 55 T CA 2.147 64.305 62.100 0.097 0.000 1.153 55 T CB -0.511 68.383 68.868 0.044 0.000 0.863 55 T HN 0.580 nan 8.240 nan 0.000 0.428 56 T N 0.765 115.327 114.554 0.014 0.000 2.833 56 T HA -0.080 4.265 4.350 -0.008 0.000 0.269 56 T C 1.793 176.558 174.700 0.109 0.000 1.054 56 T CA 0.901 63.047 62.100 0.078 0.000 1.135 56 T CB -0.242 68.706 68.868 0.133 0.000 0.869 56 T HN 0.160 nan 8.240 nan 0.000 0.466 57 E N 1.633 121.885 120.200 0.086 0.000 2.051 57 E HA -0.133 4.212 4.350 -0.008 0.000 0.192 57 E C 2.268 178.868 176.600 -0.000 0.000 0.991 57 E CA 0.880 57.319 56.400 0.064 0.000 0.799 57 E CB -0.682 29.078 29.700 0.099 0.000 0.748 57 E HN 0.703 nan 8.360 nan 0.000 0.449 58 N N -0.218 118.451 118.700 -0.051 0.000 2.036 58 N HA -0.202 4.533 4.740 -0.008 0.000 0.195 58 N C 1.983 177.504 175.510 0.019 0.000 1.037 58 N CA 1.126 54.083 53.050 -0.156 0.000 0.855 58 N CB -0.250 38.143 38.487 -0.156 0.000 1.033 58 N HN 0.049 nan 8.380 nan 0.000 0.423 59 F N 2.056 121.983 119.950 -0.039 0.000 2.134 59 F HA -0.067 4.455 4.527 -0.008 0.000 0.299 59 F C 2.831 178.680 175.800 0.083 0.000 1.097 59 F CA 1.192 59.249 58.000 0.095 0.000 1.264 59 F CB -0.331 38.702 39.000 0.056 0.000 1.001 59 F HN -0.016 nan 8.300 nan 0.000 0.479 60 R N 0.077 120.680 120.500 0.171 0.000 2.080 60 R HA -0.223 4.112 4.340 -0.008 0.000 0.236 60 R C 2.250 178.512 176.300 -0.062 0.000 1.137 60 R CA 2.249 58.382 56.100 0.055 0.000 0.943 60 R CB -0.437 29.900 30.300 0.062 0.000 0.846 60 R HN 0.391 nan 8.270 nan 0.000 0.431 61 Q N -0.018 119.741 119.800 -0.069 0.000 2.224 61 Q HA -0.103 4.232 4.340 -0.008 0.000 0.203 61 Q C 2.128 178.009 176.000 -0.197 0.000 0.970 61 Q CA 1.055 56.790 55.803 -0.112 0.000 0.865 61 Q CB 0.058 28.784 28.738 -0.020 0.000 0.922 61 Q HN 0.406 nan 8.270 nan 0.000 0.445 62 L N -0.736 120.339 121.223 -0.247 0.000 2.217 62 L HA -0.152 4.182 4.340 -0.008 0.000 0.211 62 L C 2.232 178.867 176.870 -0.392 0.000 1.107 62 L CA 0.352 54.918 54.840 -0.457 0.000 0.783 62 L CB -0.221 41.368 42.059 -0.783 0.000 0.919 62 L HN 0.367 nan 8.230 nan 0.000 0.442 63 C N -0.469 118.696 119.300 -0.224 0.000 2.466 63 C HA -0.130 4.325 4.460 -0.008 0.000 0.278 63 C C 3.098 177.971 174.990 -0.195 0.000 1.288 63 C CA 1.432 60.362 59.018 -0.146 0.000 1.722 63 C CB -0.782 26.808 27.740 -0.249 0.000 2.017 63 C HN 0.656 nan 8.230 nan 0.000 0.488 64 T N -1.927 112.504 114.554 -0.204 0.000 2.737 64 T HA 0.162 4.507 4.350 -0.008 0.000 0.265 64 T C 1.642 176.217 174.700 -0.209 0.000 1.038 64 T CA 2.181 64.167 62.100 -0.189 0.000 1.144 64 T CB -0.520 68.243 68.868 -0.175 0.000 0.866 64 T HN 1.043 nan 8.240 nan 0.000 0.434 65 G N 0.796 109.432 108.800 -0.273 0.000 2.184 65 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.206 65 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.206 65 G C 0.549 175.221 174.900 -0.379 0.000 0.995 65 G CA 0.520 45.429 45.100 -0.317 0.000 0.651 65 G HN 0.550 nan 8.290 nan 0.000 0.511 66 E N -0.009 119.946 120.200 -0.408 0.000 2.170 66 E HA -0.282 4.063 4.350 -0.008 0.000 0.229 66 E C 1.389 177.605 176.600 -0.639 0.000 1.074 66 E CA 1.821 57.901 56.400 -0.533 0.000 0.930 66 E CB -0.306 28.972 29.700 -0.703 0.000 0.806 66 E HN 0.737 nan 8.360 nan 0.000 0.478 67 H N -0.828 117.922 119.070 -0.533 0.000 2.572 67 H HA 0.118 4.669 4.556 -0.008 0.000 0.278 67 H C 1.505 176.430 175.328 -0.672 0.000 1.050 67 H CA 0.789 56.450 56.048 -0.645 0.000 1.168 67 H CB 0.390 29.593 29.762 -0.931 0.000 1.316 67 H HN 0.501 nan 8.280 nan 0.000 0.610 68 G N 1.219 109.762 108.800 -0.429 0.000 2.383 68 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.229 68 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.229 68 G C 0.190 174.967 174.900 -0.204 0.000 1.089 68 G CA 0.311 45.270 45.100 -0.234 0.000 0.640 68 G HN 0.433 nan 8.290 nan 0.000 0.510 69 F N 0.513 120.349 119.950 -0.190 0.000 2.480 69 F HA 0.888 5.410 4.527 -0.008 0.000 0.329 69 F C 0.490 175.904 175.800 -0.644 0.000 1.091 69 F CA -0.948 56.815 58.000 -0.394 0.000 0.972 69 F CB 1.766 40.579 39.000 -0.310 0.000 1.150 69 F HN 0.732 nan 8.300 nan 0.000 0.467 70 G N 1.260 109.621 108.800 -0.732 0.000 2.554 70 G HA2 0.218 4.173 3.960 -0.008 0.000 0.306 70 G HA3 0.218 4.173 3.960 -0.008 0.000 0.306 70 G C -1.037 173.437 174.900 -0.709 0.000 1.320 70 G CA -0.867 43.766 45.100 -0.779 0.000 0.800 70 G HN 0.679 nan 8.290 nan 0.000 0.481 71 Y N 0.249 120.390 120.300 -0.264 0.000 2.439 71 Y HA 0.121 4.665 4.550 -0.008 0.000 0.292 71 Y C 1.972 177.809 175.900 -0.104 0.000 1.130 71 Y CA 0.797 58.825 58.100 -0.120 0.000 1.254 71 Y CB 0.307 38.726 38.460 -0.068 0.000 1.000 71 Y HN 0.223 nan 8.280 nan 0.000 0.554 72 K N 1.616 122.029 120.400 0.022 0.000 2.511 72 K HA -0.175 4.140 4.320 -0.008 0.000 0.280 72 K C -0.076 176.560 176.600 0.058 0.000 1.008 72 K CA 0.806 57.112 56.287 0.033 0.000 1.050 72 K CB 0.094 32.589 32.500 -0.008 0.000 0.889 72 K HN 0.304 nan 8.250 nan 0.000 0.484 73 D N 0.641 121.094 120.400 0.087 0.000 2.946 73 D HA -0.178 4.457 4.640 -0.008 0.000 0.202 73 D C 0.024 176.447 176.300 0.206 0.000 1.068 73 D CA 1.613 55.694 54.000 0.134 0.000 1.011 73 D CB -1.222 39.657 40.800 0.133 0.000 1.105 73 D HN 0.683 nan 8.370 nan 0.000 0.425 74 S N 0.087 115.861 115.700 0.124 0.000 2.641 74 S HA 0.654 5.119 4.470 -0.008 0.000 0.261 74 S C 0.703 175.290 174.600 -0.021 0.000 1.257 74 S CA -0.408 57.797 58.200 0.007 0.000 0.983 74 S CB 1.995 65.145 63.200 -0.084 0.000 0.990 74 S HN 0.477 nan 8.310 nan 0.000 0.572 75 I N -3.956 116.528 120.570 -0.145 0.000 3.322 75 I HA 0.692 4.857 4.170 -0.008 0.000 0.313 75 I C -1.531 174.448 176.117 -0.230 0.000 1.129 75 I CA -1.591 59.679 61.300 -0.051 0.000 0.963 75 I CB 1.454 39.557 38.000 0.173 0.000 1.273 75 I HN 0.493 nan 8.210 nan 0.000 0.473 76 F N 2.611 122.545 119.950 -0.027 0.000 2.313 76 F HA 0.329 4.851 4.527 -0.009 0.000 0.369 76 F C 1.395 177.158 175.800 -0.061 0.000 1.109 76 F CA -0.352 57.584 58.000 -0.108 0.000 1.132 76 F CB 0.375 39.309 39.000 -0.109 0.000 1.291 76 F HN 0.504 nan 8.300 nan 0.000 0.496 77 H N 2.273 121.353 119.070 0.017 0.000 2.533 77 H HA 0.246 4.797 4.556 -0.009 0.000 0.271 77 H C 0.132 175.488 175.328 0.047 0.000 1.000 77 H CA -0.048 56.021 56.048 0.036 0.000 1.149 77 H CB 0.328 30.086 29.762 -0.007 0.000 1.375 77 H HN 0.549 nan 8.280 nan 0.000 0.582 78 R N 0.660 120.993 120.500 -0.277 0.000 2.658 78 R HA 0.352 4.687 4.340 -0.008 0.000 0.287 78 R C -2.387 173.841 176.300 -0.120 0.000 1.209 78 R CA -0.360 55.641 56.100 -0.165 0.000 1.046 78 R CB 1.518 31.683 30.300 -0.226 0.000 1.247 78 R HN 0.031 nan 8.270 nan 0.000 0.405 79 V N 6.281 126.171 119.914 -0.040 0.000 2.487 79 V HA 0.542 4.657 4.120 -0.008 0.000 0.298 79 V C -0.103 175.994 176.094 0.004 0.000 1.028 79 V CA -0.628 61.648 62.300 -0.039 0.000 0.860 79 V CB 1.895 33.695 31.823 -0.037 0.000 0.991 79 V HN 0.644 nan 8.190 nan 0.000 0.427 80 I N 3.845 124.433 120.570 0.030 0.000 2.420 80 I HA 0.437 4.602 4.170 -0.008 0.000 0.282 80 I C 0.729 176.917 176.117 0.117 0.000 1.019 80 I CA -0.418 60.948 61.300 0.109 0.000 1.130 80 I CB 1.645 39.801 38.000 0.260 0.000 1.262 80 I HN 0.838 nan 8.210 nan 0.000 0.454 81 Q N 4.839 124.682 119.800 0.071 0.000 2.310 81 Q HA -0.040 4.294 4.340 -0.008 0.000 0.315 81 Q C 0.895 176.958 176.000 0.106 0.000 1.081 81 Q CA 0.627 56.468 55.803 0.064 0.000 0.981 81 Q CB -0.180 28.581 28.738 0.038 0.000 1.184 81 Q HN 0.807 nan 8.270 nan 0.000 0.389 82 N N -0.779 117.983 118.700 0.105 0.000 2.828 82 N HA -0.176 4.559 4.740 -0.008 0.000 0.248 82 N C -0.014 175.648 175.510 0.253 0.000 1.044 82 N CA 1.634 54.766 53.050 0.137 0.000 0.851 82 N CB -1.196 37.352 38.487 0.102 0.000 1.136 82 N HN 0.793 nan 8.380 nan 0.000 0.572 83 F N 0.172 120.147 119.950 0.041 0.000 2.017 83 F HA 0.486 5.010 4.527 -0.006 0.000 0.245 83 F C 0.282 176.093 175.800 0.019 0.000 1.060 83 F CA 1.384 59.417 58.000 0.054 0.000 1.231 83 F CB 0.097 39.126 39.000 0.048 0.000 1.527 83 F HN 0.009 nan 8.300 nan 0.000 0.636 84 M N 0.911 120.349 119.600 -0.269 0.000 3.231 84 M HA 0.399 4.874 4.480 -0.008 0.000 0.282 84 M C -1.990 174.171 176.300 -0.232 0.000 1.126 84 M CA -1.071 54.023 55.300 -0.345 0.000 0.820 84 M CB 1.588 33.796 32.600 -0.654 0.000 1.624 84 M HN 0.186 nan 8.290 nan 0.000 0.535 85 I N -1.238 119.250 120.570 -0.137 0.000 2.545 85 I HA 0.812 4.977 4.170 -0.008 0.000 0.292 85 I C -1.305 174.817 176.117 0.008 0.000 1.040 85 I CA -0.574 60.675 61.300 -0.085 0.000 1.068 85 I CB 2.089 39.973 38.000 -0.193 0.000 1.251 85 I HN 0.950 nan 8.210 nan 0.000 0.424 86 Q N 3.897 123.658 119.800 -0.065 0.000 2.345 86 Q HA 0.814 5.149 4.340 -0.008 0.000 0.268 86 Q C -0.757 174.977 176.000 -0.442 0.000 1.054 86 Q CA -0.666 54.984 55.803 -0.256 0.000 0.835 86 Q CB 2.443 30.959 28.738 -0.371 0.000 1.339 86 Q HN 1.081 nan 8.270 nan 0.000 0.447 87 G N -0.499 107.793 108.800 -0.846 0.000 2.706 87 G HA2 0.540 4.495 3.960 -0.008 0.000 0.307 87 G HA3 0.540 4.495 3.960 -0.008 0.000 0.307 87 G C 0.012 174.496 174.900 -0.692 0.000 1.307 87 G CA -0.093 44.435 45.100 -0.952 0.000 0.790 87 G HN 1.114 nan 8.290 nan 0.000 0.503 88 G N -0.790 107.852 108.800 -0.263 0.000 2.157 88 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.239 88 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.239 88 G C 0.153 175.126 174.900 0.122 0.000 0.982 88 G CA 0.678 45.982 45.100 0.340 0.000 0.650 88 G HN 0.865 nan 8.290 nan 0.000 0.527 89 D N 0.891 121.199 120.400 -0.153 0.000 2.563 89 D HA 0.377 5.012 4.640 -0.008 0.000 0.222 89 D C 1.439 177.412 176.300 -0.545 0.000 1.145 89 D CA -0.725 53.047 54.000 -0.380 0.000 1.001 89 D CB -0.692 39.843 40.800 -0.442 0.000 1.049 89 D HN 0.347 nan 8.370 nan 0.000 0.515 90 F N 0.853 120.619 119.950 -0.307 0.000 2.769 90 F HA 0.166 4.688 4.527 -0.008 0.000 0.304 90 F C 1.511 177.281 175.800 -0.050 0.000 1.158 90 F CA 0.071 57.874 58.000 -0.329 0.000 1.398 90 F CB -0.410 38.520 39.000 -0.117 0.000 1.094 90 F HN 0.076 nan 8.300 nan 0.000 0.553 91 T N -3.799 110.688 114.554 -0.112 0.000 3.058 91 T HA 0.196 4.541 4.350 -0.008 0.000 0.247 91 T C 1.192 175.991 174.700 0.165 0.000 0.987 91 T CA 0.386 62.527 62.100 0.068 0.000 1.062 91 T CB -0.516 68.277 68.868 -0.125 0.000 1.048 91 T HN 0.375 nan 8.240 nan 0.000 0.468 92 N N -0.154 118.591 118.700 0.075 0.000 2.227 92 N HA 0.259 4.994 4.740 -0.008 0.000 0.196 92 N C -0.575 175.076 175.510 0.235 0.000 1.142 92 N CA -0.108 53.008 53.050 0.110 0.000 0.887 92 N CB 0.435 38.905 38.487 -0.028 0.000 1.022 92 N HN 0.137 nan 8.380 nan 0.000 0.500 93 F N 1.545 121.417 119.950 -0.129 0.000 3.100 93 F HA -0.230 4.292 4.527 -0.009 0.000 0.284 93 F C 0.560 176.260 175.800 -0.167 0.000 0.875 93 F CA 1.054 58.985 58.000 -0.115 0.000 1.039 93 F CB -1.758 37.223 39.000 -0.033 0.000 1.111 93 F HN 0.324 nan 8.300 nan 0.000 0.575 94 D N -2.234 118.064 120.400 -0.169 0.000 2.502 94 D HA 0.406 5.041 4.640 -0.008 0.000 0.232 94 D C 1.649 177.695 176.300 -0.422 0.000 1.137 94 D CA 0.858 54.746 54.000 -0.187 0.000 0.827 94 D CB 0.197 40.946 40.800 -0.085 0.000 1.141 94 D HN 0.465 nan 8.370 nan 0.000 0.517 95 G N 0.147 108.521 108.800 -0.709 0.000 2.143 95 G HA2 -0.237 3.717 3.960 -0.008 0.000 0.175 95 G HA3 -0.237 3.717 3.960 -0.008 0.000 0.175 95 G C 0.895 175.662 174.900 -0.221 0.000 1.004 95 G CA 0.636 45.366 45.100 -0.617 0.000 0.671 95 G HN 0.647 nan 8.290 nan 0.000 0.512 96 T N -2.699 111.732 114.554 -0.204 0.000 2.985 96 T HA 0.575 4.920 4.350 -0.008 0.000 0.254 96 T C 1.412 176.034 174.700 -0.130 0.000 1.021 96 T CA 1.235 63.262 62.100 -0.122 0.000 0.957 96 T CB 1.147 69.960 68.868 -0.091 0.000 1.047 96 T HN 1.274 nan 8.240 nan 0.000 0.511 97 G N 0.062 108.752 108.800 -0.183 0.000 3.008 97 G HA2 0.659 4.614 3.960 -0.008 0.000 0.181 97 G HA3 0.659 4.614 3.960 -0.008 0.000 0.181 97 G C 0.248 174.975 174.900 -0.289 0.000 1.309 97 G CA -0.472 44.503 45.100 -0.208 0.000 1.009 97 G HN 1.173 nan 8.290 nan 0.000 0.584 98 G N -1.236 107.295 108.800 -0.448 0.000 2.663 98 G HA2 0.441 4.396 3.960 -0.008 0.000 0.686 98 G HA3 0.441 4.396 3.960 -0.008 0.000 0.686 98 G C -0.663 173.956 174.900 -0.467 0.000 1.246 98 G CA 0.063 44.743 45.100 -0.700 0.000 0.795 98 G HN 1.382 nan 8.290 nan 0.000 0.627 99 K N -1.165 118.957 120.400 -0.463 0.000 2.568 99 K HA 0.794 5.109 4.320 -0.008 0.000 0.273 99 K C 0.245 176.833 176.600 -0.019 0.000 0.951 99 K CA -0.301 55.870 56.287 -0.194 0.000 0.854 99 K CB 1.548 33.885 32.500 -0.271 0.000 1.424 99 K HN 1.538 nan 8.250 nan 0.000 0.427 100 S N 1.008 116.749 115.700 0.069 0.000 2.671 100 S HA 0.297 4.762 4.470 -0.008 0.000 0.272 100 S C 1.438 176.003 174.600 -0.058 0.000 1.174 100 S CA -0.554 57.698 58.200 0.087 0.000 1.004 100 S CB 0.042 63.377 63.200 0.224 0.000 1.077 100 S HN 0.799 nan 8.310 nan 0.000 0.553 101 I N -2.670 117.705 120.570 -0.326 0.000 3.030 101 I HA 0.170 4.335 4.170 -0.008 0.000 0.270 101 I C 0.904 176.758 176.117 -0.438 0.000 1.211 101 I CA 0.376 61.423 61.300 -0.423 0.000 1.479 101 I CB -0.471 37.105 38.000 -0.707 0.000 1.105 101 I HN 0.535 nan 8.210 nan 0.000 0.447 102 Y N 2.766 122.971 120.300 -0.158 0.000 2.490 102 Y HA 0.575 5.120 4.550 -0.009 0.000 0.281 102 Y C 1.395 177.269 175.900 -0.045 0.000 1.174 102 Y CA -0.053 57.968 58.100 -0.131 0.000 1.295 102 Y CB -0.450 37.885 38.460 -0.209 0.000 1.062 102 Y HN 0.413 nan 8.280 nan 0.000 0.522 103 G N -0.074 108.765 108.800 0.065 0.000 2.306 103 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.262 103 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.262 103 G C 0.463 175.399 174.900 0.059 0.000 1.263 103 G CA -0.134 44.999 45.100 0.055 0.000 1.088 103 G HN 0.138 nan 8.290 nan 0.000 0.489 104 E N 0.439 120.669 120.200 0.049 0.000 2.031 104 E HA -0.033 4.312 4.350 -0.008 0.000 0.193 104 E C 1.064 177.719 176.600 0.091 0.000 0.994 104 E CA 1.796 58.216 56.400 0.034 0.000 0.800 104 E CB -0.156 29.552 29.700 0.013 0.000 0.752 104 E HN 0.651 nan 8.360 nan 0.000 0.447 105 K N -1.120 119.366 120.400 0.143 0.000 2.536 105 K HA 0.393 4.708 4.320 -0.008 0.000 0.269 105 K C -1.181 175.591 176.600 0.286 0.000 0.965 105 K CA -0.919 55.467 56.287 0.165 0.000 0.860 105 K CB 1.508 34.030 32.500 0.038 0.000 1.423 105 K HN 0.033 nan 8.250 nan 0.000 0.438 106 F N -0.965 119.023 119.950 0.062 0.000 2.613 106 F HA 0.778 5.301 4.527 -0.008 0.000 0.310 106 F C -0.458 175.354 175.800 0.020 0.000 1.085 106 F CA -1.265 56.761 58.000 0.043 0.000 0.945 106 F CB 0.954 40.001 39.000 0.079 0.000 1.298 106 F HN 0.757 nan 8.300 nan 0.000 0.455 107 A N 0.914 123.800 122.820 0.109 0.000 2.536 107 A HA 0.200 4.515 4.320 -0.008 0.000 0.234 107 A C -0.263 177.309 177.584 -0.020 0.000 1.076 107 A CA -0.107 51.940 52.037 0.017 0.000 0.769 107 A CB -0.220 18.807 19.000 0.045 0.000 1.020 107 A HN 0.739 nan 8.150 nan 0.000 0.508 108 D N 1.449 121.826 120.400 -0.039 0.000 2.336 108 D HA 0.114 4.748 4.640 -0.008 0.000 0.249 108 D C 0.924 177.244 176.300 0.034 0.000 1.213 108 D CA 0.099 54.084 54.000 -0.025 0.000 0.870 108 D CB 1.082 41.864 40.800 -0.030 0.000 1.076 108 D HN 0.677 nan 8.370 nan 0.000 0.483 109 E N 1.652 121.898 120.200 0.076 0.000 2.007 109 E HA -0.174 4.171 4.350 -0.008 0.000 0.194 109 E C 0.514 177.155 176.600 0.068 0.000 0.999 109 E CA 0.939 57.389 56.400 0.083 0.000 0.811 109 E CB 0.213 29.982 29.700 0.115 0.000 0.762 109 E HN 0.293 nan 8.360 nan 0.000 0.450 110 N N -0.735 118.012 118.700 0.079 0.000 2.500 110 N HA 0.121 4.855 4.740 -0.008 0.000 0.291 110 N C -1.163 174.396 175.510 0.081 0.000 1.092 110 N CA -0.122 52.974 53.050 0.076 0.000 0.890 110 N CB 1.119 39.658 38.487 0.087 0.000 1.466 110 N HN -0.075 nan 8.380 nan 0.000 0.507 111 L N 2.657 123.922 121.223 0.069 0.000 3.017 111 L HA 0.421 4.756 4.340 -0.008 0.000 0.255 111 L C 0.650 177.568 176.870 0.079 0.000 1.247 111 L CA -0.025 54.861 54.840 0.077 0.000 1.038 111 L CB -0.218 41.879 42.059 0.063 0.000 1.380 111 L HN 0.567 nan 8.230 nan 0.000 0.548 112 N N -1.115 117.629 118.700 0.074 0.000 2.282 112 N HA 0.081 4.816 4.740 -0.008 0.000 0.185 112 N C 0.128 175.683 175.510 0.075 0.000 1.099 112 N CA -0.168 52.922 53.050 0.068 0.000 0.878 112 N CB 1.119 39.637 38.487 0.052 0.000 0.993 112 N HN 0.013 nan 8.380 nan 0.000 0.481 113 V N 2.723 122.689 119.914 0.087 0.000 2.432 113 V HA 0.112 4.227 4.120 -0.008 0.000 0.271 113 V C 0.315 176.466 176.094 0.095 0.000 1.046 113 V CA -0.278 62.083 62.300 0.103 0.000 0.945 113 V CB 0.786 32.697 31.823 0.148 0.000 0.992 113 V HN 0.120 nan 8.190 nan 0.000 0.471 114 K N 3.262 123.742 120.400 0.132 0.000 2.138 114 K HA 0.400 4.715 4.320 -0.008 0.000 0.251 114 K C -0.410 176.282 176.600 0.154 0.000 1.015 114 K CA -0.668 55.719 56.287 0.167 0.000 0.917 114 K CB 0.543 33.147 32.500 0.172 0.000 1.021 114 K HN 0.644 nan 8.250 nan 0.000 0.485 115 H N -0.188 118.929 119.070 0.079 0.000 2.546 115 H HA 0.378 4.929 4.556 -0.008 0.000 0.365 115 H C -0.593 174.799 175.328 0.106 0.000 1.220 115 H CA 0.076 56.086 56.048 -0.062 0.000 1.386 115 H CB 0.448 30.136 29.762 -0.123 0.000 1.510 115 H HN 0.444 nan 8.280 nan 0.000 0.591 116 F N -2.789 117.210 119.950 0.082 0.000 2.741 116 F HA 0.450 4.972 4.527 -0.009 0.000 0.311 116 F C -1.390 174.430 175.800 0.033 0.000 1.149 116 F CA -1.558 56.469 58.000 0.045 0.000 0.930 116 F CB 0.133 39.148 39.000 0.026 0.000 1.312 116 F HN 0.194 nan 8.300 nan 0.000 0.450 117 V N 1.901 121.952 119.914 0.229 0.000 2.599 117 V HA 0.396 4.510 4.120 -0.008 0.000 0.300 117 V C 1.094 177.273 176.094 0.141 0.000 1.034 117 V CA 1.067 63.440 62.300 0.122 0.000 1.115 117 V CB 0.057 31.951 31.823 0.118 0.000 0.934 117 V HN 1.631 nan 8.190 nan 0.000 0.485 118 G N 2.963 111.768 108.800 0.008 0.000 2.176 118 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.253 118 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.253 118 G C 0.316 175.115 174.900 -0.167 0.000 0.979 118 G CA 0.164 45.260 45.100 -0.006 0.000 0.641 118 G HN 1.535 nan 8.290 nan 0.000 0.530 119 A N 0.497 123.010 122.820 -0.512 0.000 2.302 119 A HA 0.759 5.074 4.320 -0.008 0.000 0.285 119 A C 0.174 177.322 177.584 -0.728 0.000 1.105 119 A CA -0.304 51.178 52.037 -0.925 0.000 0.816 119 A CB 0.743 18.692 19.000 -1.752 0.000 1.067 119 A HN 0.675 nan 8.150 nan 0.000 0.489 120 L N 1.745 122.422 121.223 -0.909 0.000 2.282 120 L HA 0.586 4.921 4.340 -0.008 0.000 0.288 120 L C 0.352 176.484 176.870 -1.230 0.000 1.033 120 L CA 0.426 54.616 54.840 -1.083 0.000 0.807 120 L CB 0.997 42.122 42.059 -1.558 0.000 1.209 120 L HN 0.782 nan 8.230 nan 0.000 0.423 121 S N 4.154 119.251 115.700 -1.006 0.000 2.569 121 S HA 0.673 5.138 4.470 -0.008 0.000 0.280 121 S C -0.453 174.046 174.600 -0.169 0.000 1.111 121 S CA -0.712 57.089 58.200 -0.664 0.000 0.887 121 S CB 1.390 64.046 63.200 -0.907 0.000 1.095 121 S HN 0.444 nan 8.310 nan 0.000 0.476 122 M N 3.089 122.859 119.600 0.283 0.000 2.211 122 M HA 0.445 4.920 4.480 -0.008 0.000 0.356 122 M C 0.408 177.035 176.300 0.545 0.000 1.216 122 M CA -0.360 55.172 55.300 0.387 0.000 1.134 122 M CB 0.546 33.286 32.600 0.234 0.000 1.564 122 M HN 0.782 nan 8.290 nan 0.000 0.463 123 A N 4.165 127.281 122.820 0.492 0.000 2.293 123 A HA 0.761 5.076 4.320 -0.008 0.000 0.302 123 A C 0.004 177.773 177.584 0.309 0.000 1.119 123 A CA -0.416 51.900 52.037 0.466 0.000 0.823 123 A CB 0.564 19.751 19.000 0.312 0.000 1.097 123 A HN 0.974 nan 8.150 nan 0.000 0.491 124 N N -1.575 117.291 118.700 0.276 0.000 3.449 124 N HA 0.600 5.335 4.740 -0.008 0.000 0.312 124 N C -0.839 174.727 175.510 0.092 0.000 1.557 124 N CA -0.015 53.108 53.050 0.121 0.000 0.864 124 N CB 1.000 39.505 38.487 0.031 0.000 1.799 124 N HN 0.897 nan 8.380 nan 0.000 0.554 125 A N -0.951 121.888 122.820 0.032 0.000 3.129 125 A HA 0.806 5.121 4.320 -0.008 0.000 0.282 125 A C 0.606 178.193 177.584 0.004 0.000 0.948 125 A CA 0.176 52.228 52.037 0.025 0.000 1.027 125 A CB -1.125 17.882 19.000 0.012 0.000 1.123 125 A HN 1.796 nan 8.150 nan 0.000 0.485 126 G N 0.639 109.434 108.800 -0.008 0.000 2.592 126 G HA2 0.032 3.987 3.960 -0.008 0.000 0.684 126 G HA3 0.032 3.987 3.960 -0.008 0.000 0.684 126 G C -3.170 171.698 174.900 -0.054 0.000 1.291 126 G CA -0.485 44.600 45.100 -0.026 0.000 0.891 126 G HN 0.437 nan 8.290 nan 0.000 0.544 127 P HA 0.139 nan 4.420 nan 0.000 0.266 127 P C 0.177 177.444 177.300 -0.055 0.000 1.195 127 P CA 0.589 63.657 63.100 -0.054 0.000 0.768 127 P CB 0.172 31.853 31.700 -0.033 0.000 0.838 128 N N 0.133 118.789 118.700 -0.073 0.000 2.727 128 N HA -0.137 4.598 4.740 -0.008 0.000 0.249 128 N C 0.042 175.496 175.510 -0.094 0.000 1.048 128 N CA 1.535 54.536 53.050 -0.082 0.000 0.714 128 N CB -2.181 36.283 38.487 -0.038 0.000 0.959 128 N HN 0.662 nan 8.380 nan 0.000 0.544 129 T N -3.830 110.650 114.554 -0.122 0.000 3.415 129 T HA 0.172 4.517 4.350 -0.008 0.000 0.282 129 T C 0.134 174.739 174.700 -0.159 0.000 1.007 129 T CA -0.669 61.370 62.100 -0.102 0.000 0.958 129 T CB 0.356 69.193 68.868 -0.053 0.000 1.171 129 T HN 0.019 nan 8.240 nan 0.000 0.500 130 N N 1.373 119.856 118.700 -0.361 0.000 2.497 130 N HA 0.406 5.141 4.740 -0.008 0.000 0.268 130 N C 0.785 176.094 175.510 -0.335 0.000 1.171 130 N CA 0.405 53.125 53.050 -0.550 0.000 0.948 130 N CB 1.721 39.439 38.487 -1.282 0.000 1.069 130 N HN 0.601 nan 8.380 nan 0.000 0.460 131 G N 0.378 109.163 108.800 -0.025 0.000 2.665 131 G HA2 0.063 4.018 3.960 -0.008 0.000 0.204 131 G HA3 0.063 4.018 3.960 -0.008 0.000 0.204 131 G C 0.578 175.644 174.900 0.278 0.000 1.883 131 G CA 0.161 45.355 45.100 0.157 0.000 0.734 131 G HN 0.540 nan 8.290 nan 0.000 0.811 132 S N -1.075 114.746 115.700 0.203 0.000 2.679 132 S HA 0.287 4.752 4.470 -0.008 0.000 0.258 132 S C 0.464 175.372 174.600 0.514 0.000 1.068 132 S CA -0.109 58.305 58.200 0.358 0.000 1.115 132 S CB 0.277 63.607 63.200 0.218 0.000 1.078 132 S HN 0.346 nan 8.310 nan 0.000 0.603 133 Q N 1.428 121.412 119.800 0.305 0.000 2.304 133 Q HA 0.533 4.868 4.340 -0.008 0.000 0.260 133 Q C -0.734 175.503 176.000 0.395 0.000 0.965 133 Q CA -0.231 55.736 55.803 0.272 0.000 0.898 133 Q CB 0.643 29.461 28.738 0.133 0.000 1.196 133 Q HN 0.654 nan 8.270 nan 0.000 0.402 134 F N 0.678 120.798 119.950 0.284 0.000 2.691 134 F HA 0.841 5.363 4.527 -0.008 0.000 0.334 134 F C -1.168 174.792 175.800 0.267 0.000 1.107 134 F CA -1.749 56.426 58.000 0.291 0.000 0.991 134 F CB 1.122 40.353 39.000 0.385 0.000 1.400 134 F HN 0.417 nan 8.300 nan 0.000 0.503 135 F N -0.458 119.557 119.950 0.108 0.000 2.641 135 F HA 0.773 5.296 4.527 -0.007 0.000 0.308 135 F C -2.161 173.660 175.800 0.036 0.000 1.105 135 F CA -1.713 56.243 58.000 -0.074 0.000 0.964 135 F CB 1.250 40.124 39.000 -0.210 0.000 1.294 135 F HN 0.507 nan 8.300 nan 0.000 0.442 136 I N 2.920 123.596 120.570 0.177 0.000 2.362 136 I HA 0.363 4.528 4.170 -0.008 0.000 0.289 136 I C 0.064 176.210 176.117 0.048 0.000 0.994 136 I CA -0.813 60.505 61.300 0.030 0.000 1.158 136 I CB 2.290 40.350 38.000 0.101 0.000 1.315 136 I HN 0.872 nan 8.210 nan 0.000 0.451 137 T N 0.810 115.363 114.554 -0.003 0.000 2.910 137 T HA 0.250 4.595 4.350 -0.008 0.000 0.293 137 T C 0.746 175.438 174.700 -0.012 0.000 1.015 137 T CA -0.387 61.716 62.100 0.005 0.000 1.094 137 T CB 1.264 70.146 68.868 0.023 0.000 0.968 137 T HN 0.748 nan 8.240 nan 0.000 0.521 138 T N -1.348 113.210 114.554 0.006 0.000 3.145 138 T HA 0.646 4.991 4.350 -0.008 0.000 0.281 138 T C 0.264 175.002 174.700 0.063 0.000 1.003 138 T CA -0.106 62.011 62.100 0.027 0.000 0.901 138 T CB -0.024 68.854 68.868 0.018 0.000 1.112 138 T HN 1.195 nan 8.240 nan 0.000 0.535 139 A N 1.217 124.085 122.820 0.081 0.000 2.564 139 A HA 0.750 5.065 4.320 -0.008 0.000 0.291 139 A C -3.287 174.354 177.584 0.095 0.000 1.102 139 A CA -1.615 50.487 52.037 0.109 0.000 0.660 139 A CB 0.264 19.359 19.000 0.158 0.000 1.283 139 A HN 0.053 nan 8.150 nan 0.000 0.430 140 P HA 0.237 nan 4.420 nan 0.000 0.266 140 P C 0.016 177.274 177.300 -0.069 0.000 1.215 140 P CA 0.624 63.759 63.100 0.059 0.000 0.763 140 P CB 0.507 32.268 31.700 0.103 0.000 0.806 141 T N 0.574 114.947 114.554 -0.302 0.000 3.532 141 T HA 0.264 4.609 4.350 -0.008 0.000 0.241 141 T C -1.684 172.466 174.700 -0.916 0.000 1.238 141 T CA -1.724 59.768 62.100 -1.013 0.000 1.405 141 T CB 0.288 68.711 68.868 -0.742 0.000 0.971 141 T HN 0.166 nan 8.240 nan 0.000 0.640 142 P HA -0.061 nan 4.420 nan 0.000 0.222 142 P C 1.166 178.408 177.300 -0.097 0.000 1.147 142 P CA 0.717 63.732 63.100 -0.142 0.000 0.790 142 P CB -0.312 31.418 31.700 0.050 0.000 0.780 143 W N -0.149 121.161 121.300 0.017 0.000 2.825 143 W HA 0.156 4.814 4.660 -0.004 0.000 0.243 143 W C 1.326 177.859 176.519 0.023 0.000 1.293 143 W CA 0.091 57.444 57.345 0.013 0.000 1.403 143 W CB -1.541 27.910 29.460 -0.015 0.000 1.134 143 W HN -0.208 nan 8.180 nan 0.000 0.666 144 L N 0.716 121.679 121.223 -0.432 0.000 2.554 144 L HA 0.114 4.449 4.340 -0.008 0.000 0.225 144 L C 0.367 177.250 176.870 0.021 0.000 1.104 144 L CA -0.119 54.583 54.840 -0.230 0.000 0.866 144 L CB -0.634 41.038 42.059 -0.645 0.000 1.047 144 L HN -0.252 nan 8.230 nan 0.000 0.468 145 D N 1.195 121.619 120.400 0.040 0.000 2.493 145 D HA 0.218 4.853 4.640 -0.008 0.000 0.240 145 D C 1.261 177.664 176.300 0.172 0.000 1.142 145 D CA 1.461 55.585 54.000 0.207 0.000 0.872 145 D CB 1.036 41.935 40.800 0.165 0.000 1.173 145 D HN 0.295 nan 8.370 nan 0.000 0.467 146 G N 2.634 111.542 108.800 0.179 0.000 2.195 146 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.246 146 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.246 146 G C 1.139 176.092 174.900 0.090 0.000 0.984 146 G CA 0.086 45.257 45.100 0.118 0.000 0.633 146 G HN 0.521 nan 8.290 nan 0.000 0.525 147 R N -0.535 120.031 120.500 0.110 0.000 2.369 147 R HA 0.196 4.531 4.340 -0.008 0.000 0.210 147 R C -0.078 176.080 176.300 -0.236 0.000 0.881 147 R CA 0.029 56.102 56.100 -0.044 0.000 1.031 147 R CB 0.615 30.893 30.300 -0.038 0.000 1.184 147 R HN 0.519 nan 8.270 nan 0.000 0.581 148 H N 0.682 119.883 119.070 0.218 0.000 2.529 148 H HA 0.261 4.811 4.556 -0.009 0.000 0.348 148 H C -0.585 174.860 175.328 0.195 0.000 1.079 148 H CA -0.739 55.465 56.048 0.261 0.000 1.198 148 H CB 2.849 32.879 29.762 0.447 0.000 1.521 148 H HN -0.236 nan 8.280 nan 0.000 0.514 149 V N 4.587 124.624 119.914 0.205 0.000 2.415 149 V HA -0.006 4.109 4.120 -0.008 0.000 0.267 149 V C 0.574 176.753 176.094 0.142 0.000 1.042 149 V CA -0.347 62.043 62.300 0.150 0.000 1.000 149 V CB 0.519 32.420 31.823 0.131 0.000 1.015 149 V HN 0.408 nan 8.190 nan 0.000 0.478 150 V N 7.234 127.146 119.914 -0.003 0.000 2.461 150 V HA 0.272 4.387 4.120 -0.008 0.000 0.275 150 V C 0.371 176.471 176.094 0.011 0.000 1.047 150 V CA -0.039 62.145 62.300 -0.194 0.000 0.955 150 V CB 0.638 32.276 31.823 -0.307 0.000 0.988 150 V HN 0.906 nan 8.190 nan 0.000 0.471 151 F N 1.817 121.565 119.950 -0.337 0.000 2.815 151 F HA 0.839 5.360 4.527 -0.009 0.000 0.323 151 F C 0.379 175.622 175.800 -0.928 0.000 1.151 151 F CA -0.307 57.455 58.000 -0.395 0.000 1.191 151 F CB 0.379 39.230 39.000 -0.248 0.000 1.069 151 F HN 0.652 nan 8.300 nan 0.000 0.514 152 G N 1.017 108.814 108.800 -1.671 0.000 2.320 152 G HA2 0.425 4.380 3.960 -0.008 0.000 0.297 152 G HA3 0.425 4.380 3.960 -0.008 0.000 0.297 152 G C -2.204 172.101 174.900 -0.992 0.000 1.344 152 G CA -0.748 43.294 45.100 -1.764 0.000 0.851 152 G HN 0.492 nan 8.290 nan 0.000 0.567 153 K N -1.290 118.817 120.400 -0.488 0.000 2.512 153 K HA 0.749 5.063 4.320 -0.008 0.000 0.263 153 K C -1.100 175.442 176.600 -0.095 0.000 0.966 153 K CA -0.997 55.224 56.287 -0.111 0.000 0.851 153 K CB 2.313 35.040 32.500 0.378 0.000 1.395 153 K HN 0.478 nan 8.250 nan 0.000 0.440 154 V N 4.091 123.977 119.914 -0.047 0.000 2.439 154 V HA 0.042 4.157 4.120 -0.008 0.000 0.271 154 V C 1.204 177.311 176.094 0.021 0.000 1.040 154 V CA -0.160 62.127 62.300 -0.022 0.000 1.002 154 V CB 0.239 32.062 31.823 -0.001 0.000 1.000 154 V HN 0.723 nan 8.190 nan 0.000 0.477 155 L N 2.552 123.783 121.223 0.014 0.000 2.209 155 L HA 0.263 4.597 4.340 -0.008 0.000 0.207 155 L C 0.773 177.657 176.870 0.023 0.000 1.094 155 L CA 0.994 55.850 54.840 0.026 0.000 0.790 155 L CB 0.145 42.218 42.059 0.023 0.000 0.932 155 L HN 0.634 nan 8.230 nan 0.000 0.447 156 D N -1.881 118.532 120.400 0.022 0.000 2.655 156 D HA 0.371 5.006 4.640 -0.008 0.000 0.229 156 D C -0.036 176.283 176.300 0.031 0.000 1.229 156 D CA 0.534 54.547 54.000 0.022 0.000 0.807 156 D CB 2.332 43.141 40.800 0.016 0.000 1.514 156 D HN 0.069 nan 8.370 nan 0.000 0.444 157 G N 1.973 110.792 108.800 0.031 0.000 2.130 157 G HA2 -0.284 3.670 3.960 -0.008 0.000 0.216 157 G HA3 -0.284 3.670 3.960 -0.008 0.000 0.216 157 G C 0.859 175.780 174.900 0.035 0.000 0.999 157 G CA 0.651 45.775 45.100 0.040 0.000 0.686 157 G HN 0.431 nan 8.290 nan 0.000 0.515 158 M N 0.601 120.218 119.600 0.028 0.000 2.476 158 M HA 0.151 4.626 4.480 -0.008 0.000 0.262 158 M C 1.738 178.047 176.300 0.014 0.000 1.079 158 M CA 1.978 57.291 55.300 0.022 0.000 1.104 158 M CB -0.220 32.395 32.600 0.026 0.000 1.409 158 M HN 0.233 nan 8.290 nan 0.000 0.467 159 D N -0.914 119.494 120.400 0.015 0.000 2.183 159 D HA -0.086 4.549 4.640 -0.008 0.000 0.203 159 D C 1.999 178.302 176.300 0.004 0.000 0.969 159 D CA 1.182 55.188 54.000 0.010 0.000 0.842 159 D CB -0.048 40.760 40.800 0.012 0.000 0.957 159 D HN 0.267 nan 8.370 nan 0.000 0.484 160 V N 0.962 120.882 119.914 0.010 0.000 2.453 160 V HA -0.159 3.956 4.120 -0.008 0.000 0.247 160 V C 2.642 178.718 176.094 -0.031 0.000 1.048 160 V CA 0.806 63.109 62.300 0.005 0.000 1.049 160 V CB -0.199 31.645 31.823 0.035 0.000 0.672 160 V HN 0.034 nan 8.190 nan 0.000 0.457 161 V N -0.121 119.775 119.914 -0.029 0.000 2.358 161 V HA -0.195 3.920 4.120 -0.008 0.000 0.246 161 V C 2.158 178.205 176.094 -0.078 0.000 1.047 161 V CA 1.758 64.014 62.300 -0.073 0.000 1.035 161 V CB -0.440 31.363 31.823 -0.033 0.000 0.658 161 V HN 0.453 nan 8.190 nan 0.000 0.452 162 L N -0.219 120.981 121.223 -0.038 0.000 2.478 162 L HA -0.035 4.300 4.340 -0.008 0.000 0.223 162 L C 2.555 179.406 176.870 -0.031 0.000 1.140 162 L CA 0.685 55.508 54.840 -0.028 0.000 0.842 162 L CB -0.450 41.605 42.059 -0.007 0.000 0.953 162 L HN 0.286 nan 8.230 nan 0.000 0.452 163 R N 1.282 121.760 120.500 -0.036 0.000 2.075 163 R HA -0.044 4.291 4.340 -0.008 0.000 0.226 163 R C 1.998 178.269 176.300 -0.048 0.000 1.114 163 R CA 1.469 57.551 56.100 -0.030 0.000 0.972 163 R CB -0.375 29.913 30.300 -0.020 0.000 0.869 163 R HN 0.223 nan 8.270 nan 0.000 0.437 164 I N 0.774 121.290 120.570 -0.090 0.000 2.315 164 I HA -0.154 4.010 4.170 -0.008 0.000 0.248 164 I C 2.324 178.377 176.117 -0.108 0.000 1.117 164 I CA 1.423 62.645 61.300 -0.130 0.000 1.404 164 I CB -0.443 37.390 38.000 -0.277 0.000 1.071 164 I HN 0.390 nan 8.210 nan 0.000 0.419 165 E N 1.548 121.689 120.200 -0.098 0.000 2.267 165 E HA -0.226 4.119 4.350 -0.008 0.000 0.197 165 E C 1.582 178.164 176.600 -0.029 0.000 0.998 165 E CA 1.013 57.375 56.400 -0.062 0.000 0.830 165 E CB 0.244 29.918 29.700 -0.043 0.000 0.751 165 E HN 0.384 nan 8.360 nan 0.000 0.491 166 K N 0.052 120.437 120.400 -0.025 0.000 2.352 166 K HA 0.060 4.375 4.320 -0.008 0.000 0.194 166 K C 1.054 177.649 176.600 -0.008 0.000 1.038 166 K CA 0.110 56.391 56.287 -0.010 0.000 1.023 166 K CB -0.341 32.156 32.500 -0.006 0.000 0.840 166 K HN -0.038 nan 8.250 nan 0.000 0.519 167 T N 2.233 116.779 114.554 -0.014 0.000 2.848 167 T HA -0.132 4.213 4.350 -0.008 0.000 0.340 167 T C 0.102 174.805 174.700 0.004 0.000 1.091 167 T CA 0.510 62.607 62.100 -0.004 0.000 1.123 167 T CB 0.330 69.194 68.868 -0.006 0.000 1.042 167 T HN 0.097 nan 8.240 nan 0.000 0.544 168 K N 2.338 122.745 120.400 0.011 0.000 2.297 168 K HA 0.319 4.634 4.320 -0.008 0.000 0.286 168 K C 0.390 177.002 176.600 0.021 0.000 1.053 168 K CA -0.510 55.785 56.287 0.014 0.000 0.940 168 K CB 0.416 32.924 32.500 0.014 0.000 1.019 168 K HN 0.792 nan 8.250 nan 0.000 0.475 169 T N 0.483 115.049 114.554 0.019 0.000 2.905 169 T HA 0.462 4.807 4.350 -0.008 0.000 0.283 169 T C -0.181 174.532 174.700 0.022 0.000 1.031 169 T CA -0.907 61.210 62.100 0.028 0.000 1.002 169 T CB 1.254 70.140 68.868 0.030 0.000 1.200 169 T HN 0.745 nan 8.240 nan 0.000 0.560 170 N N -0.691 118.026 118.700 0.028 0.000 3.201 170 N HA 0.396 5.131 4.740 -0.008 0.000 0.344 170 N C -0.709 174.782 175.510 -0.032 0.000 1.465 170 N CA -0.862 52.192 53.050 0.007 0.000 0.731 170 N CB 0.195 38.700 38.487 0.029 0.000 1.677 170 N HN 0.635 nan 8.380 nan 0.000 0.631 171 S N -1.164 114.465 115.700 -0.119 0.000 2.549 171 S HA 0.007 4.472 4.470 -0.008 0.000 0.278 171 S C -0.189 174.222 174.600 -0.315 0.000 1.344 171 S CA 0.822 58.818 58.200 -0.341 0.000 1.025 171 S CB -0.648 62.185 63.200 -0.611 0.000 0.851 171 S HN 0.841 nan 8.310 nan 0.000 0.530 172 H N -0.273 118.811 119.070 0.024 0.000 3.906 172 H HA -0.175 4.376 4.556 -0.008 0.000 0.179 172 H C 0.086 175.438 175.328 0.041 0.000 0.941 172 H CA 0.747 56.816 56.048 0.035 0.000 1.232 172 H CB -1.707 28.080 29.762 0.042 0.000 1.037 172 H HN 0.805 nan 8.280 nan 0.000 0.362 173 D N -0.967 119.488 120.400 0.092 0.000 3.012 173 D HA -0.203 4.431 4.640 -0.008 0.000 0.222 173 D C 0.445 176.793 176.300 0.080 0.000 1.167 173 D CA 1.248 55.289 54.000 0.069 0.000 0.854 173 D CB -0.834 40.002 40.800 0.060 0.000 1.107 173 D HN 0.680 nan 8.370 nan 0.000 0.421 174 R N 1.066 121.636 120.500 0.116 0.000 2.308 174 R HA 0.364 4.699 4.340 -0.008 0.000 0.305 174 R C -2.598 173.757 176.300 0.092 0.000 1.053 174 R CA -1.326 54.845 56.100 0.118 0.000 0.957 174 R CB 0.948 31.338 30.300 0.151 0.000 1.022 174 R HN -0.265 nan 8.270 nan 0.000 0.461 175 P HA -0.101 nan 4.420 nan 0.000 0.262 175 P C 0.543 177.885 177.300 0.071 0.000 1.182 175 P CA -0.073 63.069 63.100 0.070 0.000 0.761 175 P CB 0.767 32.514 31.700 0.078 0.000 0.795 176 V N 3.054 123.001 119.914 0.055 0.000 2.220 176 V HA -0.175 3.940 4.120 -0.008 0.000 0.246 176 V C 1.168 177.294 176.094 0.053 0.000 1.049 176 V CA 1.778 64.108 62.300 0.050 0.000 1.003 176 V CB -0.607 31.238 31.823 0.037 0.000 0.634 176 V HN 0.527 nan 8.190 nan 0.000 0.444 177 K N 0.871 121.300 120.400 0.050 0.000 2.234 177 K HA 0.330 4.645 4.320 -0.008 0.000 0.282 177 K C -2.567 174.075 176.600 0.070 0.000 1.039 177 K CA -2.362 53.956 56.287 0.053 0.000 0.928 177 K CB 0.653 33.179 32.500 0.044 0.000 1.039 177 K HN 0.180 nan 8.250 nan 0.000 0.470 178 P HA -0.001 nan 4.420 nan 0.000 0.262 178 P C -0.501 176.870 177.300 0.119 0.000 1.199 178 P CA -0.107 63.059 63.100 0.110 0.000 0.763 178 P CB 0.375 32.140 31.700 0.109 0.000 0.790 179 V N 5.393 125.395 119.914 0.147 0.000 2.322 179 V HA 0.166 4.281 4.120 -0.008 0.000 0.258 179 V C 0.696 176.929 176.094 0.230 0.000 1.074 179 V CA -0.148 62.251 62.300 0.166 0.000 0.909 179 V CB -0.139 31.778 31.823 0.157 0.000 1.090 179 V HN 0.430 nan 8.190 nan 0.000 0.486 180 K N 4.437 124.946 120.400 0.182 0.000 2.110 180 K HA 0.585 4.900 4.320 -0.008 0.000 0.263 180 K C -0.446 176.248 176.600 0.157 0.000 0.975 180 K CA -0.779 55.609 56.287 0.168 0.000 0.895 180 K CB 1.321 33.908 32.500 0.146 0.000 1.060 180 K HN 0.546 nan 8.250 nan 0.000 0.448 181 I N 6.153 126.785 120.570 0.104 0.000 2.257 181 I HA 0.009 4.174 4.170 -0.008 0.000 0.290 181 I C 1.441 177.622 176.117 0.106 0.000 1.137 181 I CA -0.465 60.882 61.300 0.079 0.000 1.255 181 I CB 0.767 38.700 38.000 -0.113 0.000 1.485 181 I HN 0.566 nan 8.210 nan 0.000 0.534 182 V N 2.716 122.707 119.914 0.128 0.000 2.568 182 V HA -0.011 4.104 4.120 -0.008 0.000 0.253 182 V C 0.923 177.088 176.094 0.117 0.000 1.072 182 V CA 1.229 63.599 62.300 0.116 0.000 1.084 182 V CB -1.013 30.877 31.823 0.110 0.000 0.676 182 V HN 0.700 nan 8.190 nan 0.000 0.469 183 A N -0.527 122.384 122.820 0.151 0.000 2.594 183 A HA 0.744 5.059 4.320 -0.008 0.000 0.296 183 A C -0.421 177.270 177.584 0.178 0.000 1.056 183 A CA 0.121 52.248 52.037 0.150 0.000 0.693 183 A CB 1.207 20.308 19.000 0.169 0.000 1.278 183 A HN 1.291 nan 8.150 nan 0.000 0.408 184 S N 0.123 115.841 115.700 0.031 0.000 2.671 184 S HA 1.020 5.485 4.470 -0.008 0.000 0.277 184 S C -0.034 174.235 174.600 -0.551 0.000 1.165 184 S CA -0.065 57.988 58.200 -0.244 0.000 0.822 184 S CB 1.448 64.693 63.200 0.075 0.000 1.150 184 S HN 2.705 nan 8.310 nan 0.000 0.479 185 G N -0.201 108.003 108.800 -0.993 0.000 2.325 185 G HA2 0.442 4.397 3.960 -0.008 0.000 0.295 185 G HA3 0.442 4.397 3.960 -0.008 0.000 0.295 185 G C -1.906 172.702 174.900 -0.487 0.000 1.274 185 G CA -0.637 44.098 45.100 -0.608 0.000 0.857 185 G HN 0.908 nan 8.290 nan 0.000 0.499 186 E N -1.357 118.772 120.200 -0.119 0.000 2.239 186 E HA 0.763 5.107 4.350 -0.008 0.000 0.261 186 E C -1.047 175.664 176.600 0.184 0.000 1.016 186 E CA -0.636 55.769 56.400 0.008 0.000 0.882 186 E CB 1.616 31.311 29.700 -0.008 0.000 1.190 186 E HN 0.364 nan 8.360 nan 0.000 0.415 187 L N 0.000 121.306 121.223 0.139 0.000 2.949 187 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 187 L CA 0.000 54.916 54.840 0.126 0.000 0.813 187 L CB 0.000 42.138 42.059 0.132 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502