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 1o85_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLDKYLPGIE KLRRGDGEVE VKSLAGKLVF FYFSASWCPP CRGFTPQLIE DATA SEQUENCE FYDKFHESKN FEVVFCTWDE EEDGFAGYFA KMPWLAVPFA QSEAVQKLSK DATA SEQUENCE HFNVESIPTL IGVDADSGDV VTTRARATLV KDPEGEQFPW KDA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.632 3.960 1.120 0.000 0.244 3 G C 0.000 174.960 174.900 0.099 0.000 0.946 3 G CA 0.000 45.139 45.100 0.065 0.000 0.502 4 L N 1.085 122.395 121.223 0.146 0.000 2.492 4 L HA 0.163 5.175 4.340 1.120 0.000 0.223 4 L C 2.118 179.068 176.870 0.133 0.000 1.132 4 L CA 0.410 55.402 54.840 0.254 0.000 0.850 4 L CB 0.016 42.233 42.059 0.264 0.000 0.966 4 L HN 0.052 nan 8.230 nan 0.000 0.454 5 D N 1.169 121.587 120.400 0.031 0.000 2.133 5 D HA -0.261 5.051 4.640 1.120 0.000 0.195 5 D C 2.110 178.348 176.300 -0.103 0.000 0.997 5 D CA 1.341 55.330 54.000 -0.019 0.000 0.840 5 D CB 0.200 40.981 40.800 -0.031 0.000 0.947 5 D HN 0.178 nan 8.370 nan 0.000 0.452 6 K N -1.119 119.130 120.400 -0.251 0.000 2.147 6 K HA -0.157 4.835 4.320 1.120 0.000 0.205 6 K C 1.907 178.217 176.600 -0.483 0.000 1.049 6 K CA 1.103 57.121 56.287 -0.448 0.000 0.936 6 K CB -0.091 31.987 32.500 -0.704 0.000 0.722 6 K HN 0.295 nan 8.250 nan 0.000 0.446 7 Y N -0.484 119.786 120.300 -0.051 0.000 2.436 7 Y HA 0.161 5.386 4.550 1.125 0.000 0.288 7 Y C 0.463 176.309 175.900 -0.090 0.000 1.112 7 Y CA -0.141 57.903 58.100 -0.094 0.000 1.220 7 Y CB 0.656 39.139 38.460 0.039 0.000 1.073 7 Y HN -0.137 nan 8.280 nan 0.000 0.552 8 L N 1.813 123.106 121.223 0.116 0.000 2.556 8 L HA 0.375 5.388 4.340 1.120 0.000 0.243 8 L C -2.802 174.086 176.870 0.030 0.000 1.331 8 L CA -1.933 52.949 54.840 0.070 0.000 0.927 8 L CB 0.710 42.847 42.059 0.129 0.000 1.219 8 L HN -0.235 nan 8.230 nan 0.000 0.490 9 P HA 0.043 nan 4.420 nan 0.000 0.260 9 P C 1.095 178.391 177.300 -0.007 0.000 1.185 9 P CA 0.759 63.845 63.100 -0.023 0.000 0.763 9 P CB 0.770 32.445 31.700 -0.043 0.000 0.776 10 G N 3.037 111.837 108.800 0.001 0.000 2.187 10 G HA2 -0.287 4.345 3.960 1.120 0.000 0.261 10 G HA3 -0.287 4.345 3.960 1.120 0.000 0.261 10 G C 0.097 175.007 174.900 0.016 0.000 1.000 10 G CA -0.264 44.840 45.100 0.007 0.000 0.718 10 G HN 0.491 nan 8.290 nan 0.000 0.519 11 I N 0.444 121.031 120.570 0.027 0.000 2.331 11 I HA 0.373 5.215 4.170 1.120 0.000 0.292 11 I C 1.251 177.400 176.117 0.052 0.000 0.998 11 I CA -0.125 61.197 61.300 0.038 0.000 1.267 11 I CB 1.364 39.391 38.000 0.045 0.000 1.386 11 I HN 0.430 nan 8.210 nan 0.000 0.476 12 E N 4.849 125.079 120.200 0.050 0.000 2.465 12 E HA 0.237 5.259 4.350 1.120 0.000 0.209 12 E C -0.313 176.327 176.600 0.065 0.000 0.951 12 E CA -0.221 56.212 56.400 0.055 0.000 0.997 12 E CB 0.628 30.354 29.700 0.044 0.000 1.025 12 E HN 0.258 nan 8.360 nan 0.000 0.500 13 K N 1.213 121.653 120.400 0.067 0.000 2.422 13 K HA 0.523 5.516 4.320 1.120 0.000 0.251 13 K C -0.989 175.662 176.600 0.086 0.000 0.933 13 K CA -0.575 55.758 56.287 0.077 0.000 0.798 13 K CB 2.810 35.352 32.500 0.070 0.000 1.238 13 K HN 0.015 nan 8.250 nan 0.000 0.428 14 L N 2.093 123.379 121.223 0.106 0.000 2.354 14 L HA 0.526 5.538 4.340 1.120 0.000 0.264 14 L C 0.114 177.068 176.870 0.139 0.000 1.008 14 L CA -1.337 53.574 54.840 0.117 0.000 0.819 14 L CB 1.613 43.757 42.059 0.141 0.000 1.339 14 L HN 0.287 nan 8.230 nan 0.000 0.420 15 R N 2.033 122.614 120.500 0.135 0.000 2.543 15 R HA 0.388 5.400 4.340 1.120 0.000 0.277 15 R C -0.409 176.101 176.300 0.350 0.000 1.074 15 R CA -0.262 55.966 56.100 0.213 0.000 1.076 15 R CB 0.475 30.894 30.300 0.197 0.000 0.993 15 R HN 0.561 nan 8.270 nan 0.000 0.459 16 R N 0.626 121.358 120.500 0.386 0.000 2.531 16 R HA 0.283 5.296 4.340 1.120 0.000 0.293 16 R C 0.270 176.704 176.300 0.223 0.000 1.124 16 R CA 0.450 56.765 56.100 0.358 0.000 0.945 16 R CB 1.065 31.503 30.300 0.230 0.000 1.195 16 R HN 0.825 nan 8.270 nan 0.000 0.433 17 G N 3.780 112.626 108.800 0.077 0.000 2.660 17 G HA2 -0.391 4.241 3.960 1.120 0.000 0.321 17 G HA3 -0.391 4.241 3.960 1.120 0.000 0.321 17 G C 0.171 175.119 174.900 0.080 0.000 1.246 17 G CA 0.754 45.819 45.100 -0.057 0.000 1.000 17 G HN 0.730 nan 8.290 nan 0.000 0.550 18 D N 1.895 122.337 120.400 0.070 0.000 2.369 18 D HA 0.326 5.639 4.640 1.120 0.000 0.211 18 D C 1.297 177.669 176.300 0.121 0.000 1.077 18 D CA 1.064 55.123 54.000 0.098 0.000 0.842 18 D CB 0.571 41.403 40.800 0.053 0.000 0.947 18 D HN 0.646 nan 8.370 nan 0.000 0.509 19 G N 0.792 109.668 108.800 0.126 0.000 3.122 19 G HA2 0.528 5.160 3.960 1.120 0.000 0.180 19 G HA3 0.528 5.160 3.960 1.120 0.000 0.180 19 G C -0.723 174.267 174.900 0.150 0.000 1.279 19 G CA -0.579 44.593 45.100 0.120 0.000 0.987 19 G HN 0.111 nan 8.290 nan 0.000 0.589 20 E N -1.906 118.369 120.200 0.125 0.000 2.393 20 E HA 0.604 5.626 4.350 1.120 0.000 0.273 20 E C -1.102 175.567 176.600 0.114 0.000 0.918 20 E CA -1.047 55.430 56.400 0.129 0.000 0.773 20 E CB 2.375 32.141 29.700 0.111 0.000 1.275 20 E HN 0.696 nan 8.360 nan 0.000 0.451 21 V N -1.884 118.102 119.914 0.120 0.000 2.914 21 V HA 0.527 5.319 4.120 1.120 0.000 0.314 21 V C -0.302 175.851 176.094 0.098 0.000 1.084 21 V CA -1.078 61.287 62.300 0.107 0.000 0.963 21 V CB 1.756 33.652 31.823 0.122 0.000 1.025 21 V HN 0.736 nan 8.190 nan 0.000 0.432 22 E N 1.295 121.546 120.200 0.085 0.000 2.354 22 E HA 0.232 5.254 4.350 1.120 0.000 0.269 22 E C 0.882 177.535 176.600 0.088 0.000 1.036 22 E CA -0.236 56.211 56.400 0.078 0.000 0.876 22 E CB 2.161 31.900 29.700 0.065 0.000 1.009 22 E HN 0.602 nan 8.360 nan 0.000 0.416 23 V N 3.332 123.300 119.914 0.090 0.000 2.568 23 V HA -0.259 4.534 4.120 1.120 0.000 0.253 23 V C 1.945 178.092 176.094 0.089 0.000 1.072 23 V CA 1.493 63.853 62.300 0.100 0.000 1.084 23 V CB -0.432 31.454 31.823 0.105 0.000 0.676 23 V HN 0.496 nan 8.190 nan 0.000 0.469 24 K N 1.045 121.489 120.400 0.074 0.000 2.211 24 K HA -0.124 4.868 4.320 1.120 0.000 0.204 24 K C 2.280 178.919 176.600 0.064 0.000 1.047 24 K CA 1.620 57.945 56.287 0.064 0.000 0.935 24 K CB -0.937 31.594 32.500 0.052 0.000 0.728 24 K HN 0.721 nan 8.250 nan 0.000 0.452 25 S N 0.438 116.180 115.700 0.071 0.000 2.547 25 S HA -0.010 5.132 4.470 1.120 0.000 0.235 25 S C 1.665 176.311 174.600 0.076 0.000 0.980 25 S CA 0.411 58.654 58.200 0.071 0.000 0.941 25 S CB -0.402 62.846 63.200 0.079 0.000 0.763 25 S HN 0.240 nan 8.310 nan 0.000 0.532 26 L N 1.281 122.554 121.223 0.082 0.000 2.591 26 L HA 0.351 5.364 4.340 1.120 0.000 0.228 26 L C 1.290 178.201 176.870 0.069 0.000 1.133 26 L CA -0.187 54.703 54.840 0.084 0.000 0.880 26 L CB -0.808 41.305 42.059 0.091 0.000 1.033 26 L HN 0.323 nan 8.230 nan 0.000 0.450 27 A N 0.528 123.385 122.820 0.061 0.000 2.584 27 A HA 0.297 5.289 4.320 1.120 0.000 0.239 27 A C 1.541 179.152 177.584 0.046 0.000 1.043 27 A CA 0.915 52.982 52.037 0.051 0.000 0.756 27 A CB -0.319 18.707 19.000 0.043 0.000 0.963 27 A HN 0.644 nan 8.150 nan 0.000 0.511 28 G N 1.862 110.688 108.800 0.043 0.000 2.205 28 G HA2 -0.253 4.380 3.960 1.120 0.000 0.261 28 G HA3 -0.253 4.380 3.960 1.120 0.000 0.261 28 G C 0.374 175.301 174.900 0.046 0.000 0.980 28 G CA 0.884 46.008 45.100 0.039 0.000 0.632 28 G HN 0.865 nan 8.290 nan 0.000 0.533 29 K N -0.271 120.162 120.400 0.055 0.000 2.098 29 K HA 0.610 5.602 4.320 1.120 0.000 0.257 29 K C -0.032 176.598 176.600 0.049 0.000 0.999 29 K CA -0.930 55.402 56.287 0.075 0.000 0.924 29 K CB 1.729 34.286 32.500 0.096 0.000 1.028 29 K HN 0.156 nan 8.250 nan 0.000 0.466 30 L N 1.974 123.241 121.223 0.073 0.000 2.331 30 L HA 0.171 5.183 4.340 1.120 0.000 0.278 30 L C -1.009 175.804 176.870 -0.095 0.000 1.106 30 L CA -0.049 54.749 54.840 -0.069 0.000 0.824 30 L CB 1.118 43.120 42.059 -0.095 0.000 1.142 30 L HN 0.234 nan 8.230 nan 0.000 0.443 31 V N 6.326 126.070 119.914 -0.284 0.000 2.409 31 V HA 0.380 5.172 4.120 1.120 0.000 0.291 31 V C -0.439 175.305 176.094 -0.584 0.000 1.020 31 V CA -0.340 61.770 62.300 -0.317 0.000 0.848 31 V CB 1.115 32.729 31.823 -0.349 0.000 0.990 31 V HN 0.529 nan 8.190 nan 0.000 0.430 32 F N 4.568 124.367 119.950 -0.252 0.000 2.405 32 F HA 0.542 5.731 4.527 1.103 0.000 0.355 32 F C 0.141 175.711 175.800 -0.383 0.000 1.121 32 F CA -0.409 57.423 58.000 -0.281 0.000 1.112 32 F CB 0.957 39.880 39.000 -0.128 0.000 1.126 32 F HN 0.348 nan 8.300 nan 0.000 0.481 33 F N 3.699 123.671 119.950 0.037 0.000 2.445 33 F HA 0.144 5.317 4.527 1.078 0.000 0.359 33 F C -0.228 175.456 175.800 -0.193 0.000 1.101 33 F CA -0.632 57.262 58.000 -0.177 0.000 1.177 33 F CB 0.382 39.204 39.000 -0.296 0.000 1.110 33 F HN 0.351 nan 8.300 nan 0.000 0.522 34 Y N 5.562 125.737 120.300 -0.209 0.000 2.491 34 Y HA 0.431 5.615 4.550 1.058 0.000 0.334 34 Y C -1.378 174.439 175.900 -0.138 0.000 0.969 34 Y CA -2.323 55.703 58.100 -0.124 0.000 1.241 34 Y CB -0.036 38.340 38.460 -0.141 0.000 1.105 34 Y HN 0.380 nan 8.280 nan 0.000 0.503 35 F N 4.279 124.112 119.950 -0.195 0.000 2.404 35 F HA 0.539 5.783 4.527 1.195 0.000 0.358 35 F C 0.643 176.018 175.800 -0.709 0.000 1.120 35 F CA -0.013 57.725 58.000 -0.436 0.000 1.144 35 F CB 1.189 39.900 39.000 -0.481 0.000 1.133 35 F HN 0.429 nan 8.300 nan 0.000 0.495 36 S N 2.046 117.502 115.700 -0.406 0.000 2.643 36 S HA 0.927 6.069 4.470 1.120 0.000 0.270 36 S C -1.615 172.964 174.600 -0.034 0.000 1.166 36 S CA -0.362 57.637 58.200 -0.335 0.000 0.815 36 S CB 1.522 64.378 63.200 -0.573 0.000 1.139 36 S HN 0.921 nan 8.310 nan 0.000 0.472 37 A N 0.684 123.354 122.820 -0.251 0.000 2.604 37 A HA 0.643 5.635 4.320 1.120 0.000 0.295 37 A C 0.758 177.846 177.584 -0.827 0.000 1.067 37 A CA 0.172 51.920 52.037 -0.483 0.000 0.683 37 A CB 0.817 19.155 19.000 -1.103 0.000 1.281 37 A HN 1.550 nan 8.150 nan 0.000 0.407 38 S N 0.713 115.742 115.700 -1.118 0.000 2.400 38 S HA -0.174 4.968 4.470 1.120 0.000 0.232 38 S C 1.516 175.934 174.600 -0.304 0.000 1.025 38 S CA 1.850 59.482 58.200 -0.946 0.000 0.993 38 S CB -0.656 62.153 63.200 -0.652 0.000 0.808 38 S HN 1.283 nan 8.310 nan 0.000 0.478 39 W N 0.805 122.041 121.300 -0.106 0.000 2.800 39 W HA 0.326 5.670 4.660 1.140 0.000 0.249 39 W C 0.788 177.319 176.519 0.020 0.000 1.294 39 W CA -0.410 56.928 57.345 -0.011 0.000 1.402 39 W CB -1.170 28.311 29.460 0.034 0.000 1.126 39 W HN 0.349 nan 8.180 nan 0.000 0.652 40 C N 5.300 124.450 119.300 -0.249 0.000 2.464 40 C HA 0.234 5.366 4.460 1.120 0.000 0.370 40 C C -0.330 174.661 174.990 0.002 0.000 1.267 40 C CA -1.743 57.169 59.018 -0.176 0.000 1.781 40 C CB 0.332 27.720 27.740 -0.586 0.000 2.431 40 C HN -0.025 nan 8.230 nan 0.000 0.556 41 P HA -0.071 nan 4.420 nan 0.000 0.214 41 P C -1.298 176.039 177.300 0.062 0.000 1.163 41 P CA 2.070 65.220 63.100 0.084 0.000 0.883 41 P CB -0.761 30.999 31.700 0.100 0.000 0.788 42 P HA -0.051 nan 4.420 nan 0.000 0.223 42 P C 0.944 178.297 177.300 0.088 0.000 1.151 42 P CA 0.983 64.114 63.100 0.052 0.000 0.787 42 P CB -0.618 31.093 31.700 0.018 0.000 0.788 43 C N -0.035 119.305 119.300 0.066 0.000 2.422 43 C HA -0.036 5.096 4.460 1.120 0.000 0.279 43 C C 2.854 177.967 174.990 0.206 0.000 1.305 43 C CA 0.505 59.618 59.018 0.159 0.000 1.757 43 C CB -1.562 26.217 27.740 0.065 0.000 1.962 43 C HN 0.281 nan 8.230 nan 0.000 0.499 44 R N 0.551 121.129 120.500 0.130 0.000 2.083 44 R HA -0.099 4.913 4.340 1.120 0.000 0.237 44 R C 2.473 178.837 176.300 0.107 0.000 1.137 44 R CA 1.810 57.980 56.100 0.116 0.000 0.951 44 R CB -0.714 29.635 30.300 0.081 0.000 0.851 44 R HN 0.628 nan 8.270 nan 0.000 0.434 45 G N -0.345 108.523 108.800 0.113 0.000 2.448 45 G HA2 -0.236 4.396 3.960 1.120 0.000 0.218 45 G HA3 -0.236 4.396 3.960 1.120 0.000 0.218 45 G C 1.135 176.108 174.900 0.121 0.000 1.135 45 G CA 0.006 45.164 45.100 0.097 0.000 0.784 45 G HN 0.242 nan 8.290 nan 0.000 0.543 46 F N 1.870 121.841 119.950 0.035 0.000 2.219 46 F HA 0.078 5.268 4.527 1.104 0.000 0.294 46 F C 2.740 178.552 175.800 0.019 0.000 1.086 46 F CA 1.635 59.645 58.000 0.016 0.000 1.330 46 F CB -0.431 38.587 39.000 0.030 0.000 1.047 46 F HN 0.063 nan 8.300 nan 0.000 0.495 47 T N 2.627 117.209 114.554 0.046 0.000 2.653 47 T HA -0.159 4.863 4.350 1.120 0.000 0.268 47 T C -0.549 174.054 174.700 -0.163 0.000 1.035 47 T CA 2.211 64.292 62.100 -0.032 0.000 1.154 47 T CB -1.542 67.419 68.868 0.155 0.000 0.862 47 T HN 0.239 nan 8.240 nan 0.000 0.441 48 P HA -0.077 nan 4.420 nan 0.000 0.218 48 P C 1.466 178.679 177.300 -0.145 0.000 1.149 48 P CA 1.256 64.283 63.100 -0.122 0.000 0.817 48 P CB -0.135 31.518 31.700 -0.079 0.000 0.785 49 Q N -0.819 118.840 119.800 -0.234 0.000 2.084 49 Q HA -0.133 4.880 4.340 1.120 0.000 0.202 49 Q C 2.192 178.028 176.000 -0.272 0.000 0.978 49 Q CA 0.924 56.583 55.803 -0.239 0.000 0.844 49 Q CB -0.741 27.821 28.738 -0.293 0.000 0.898 49 Q HN 0.153 nan 8.270 nan 0.000 0.426 50 L N 0.745 121.640 121.223 -0.548 0.000 2.093 50 L HA -0.126 4.886 4.340 1.120 0.000 0.208 50 L C 1.922 178.874 176.870 0.136 0.000 1.085 50 L CA 1.479 56.106 54.840 -0.355 0.000 0.755 50 L CB -0.257 41.358 42.059 -0.742 0.000 0.904 50 L HN 0.194 nan 8.230 nan 0.000 0.435 51 I N -0.571 120.076 120.570 0.127 0.000 2.226 51 I HA -0.294 4.549 4.170 1.120 0.000 0.245 51 I C 2.512 178.725 176.117 0.161 0.000 1.100 51 I CA 1.594 62.985 61.300 0.153 0.000 1.374 51 I CB -0.344 37.580 38.000 -0.127 0.000 1.057 51 I HN 0.427 nan 8.210 nan 0.000 0.413 52 E N 0.976 121.225 120.200 0.082 0.000 2.058 52 E HA -0.286 4.736 4.350 1.120 0.000 0.194 52 E C 2.230 178.901 176.600 0.119 0.000 0.997 52 E CA 1.550 57.986 56.400 0.061 0.000 0.801 52 E CB -0.164 29.556 29.700 0.034 0.000 0.746 52 E HN 0.375 nan 8.360 nan 0.000 0.450 53 F N 0.197 120.211 119.950 0.107 0.000 2.095 53 F HA -0.244 4.951 4.527 1.112 0.000 0.298 53 F C 2.189 178.218 175.800 0.382 0.000 1.104 53 F CA 1.902 60.056 58.000 0.256 0.000 1.232 53 F CB -0.512 38.647 39.000 0.266 0.000 0.987 53 F HN 0.160 nan 8.300 nan 0.000 0.475 54 Y N 1.090 121.644 120.300 0.423 0.000 2.145 54 Y HA -0.260 4.990 4.550 1.167 0.000 0.286 54 Y C 2.272 178.263 175.900 0.151 0.000 1.145 54 Y CA 2.152 60.486 58.100 0.389 0.000 1.148 54 Y CB -0.670 38.062 38.460 0.453 0.000 0.981 54 Y HN 0.030 nan 8.280 nan 0.000 0.507 55 D N 0.015 120.530 120.400 0.191 0.000 2.144 55 D HA -0.153 5.159 4.640 1.120 0.000 0.199 55 D C 1.986 178.182 176.300 -0.173 0.000 0.984 55 D CA 1.451 55.466 54.000 0.026 0.000 0.834 55 D CB -0.146 40.661 40.800 0.011 0.000 0.955 55 D HN 0.411 nan 8.370 nan 0.000 0.465 56 K N -0.857 119.317 120.400 -0.377 0.000 2.062 56 K HA -0.010 4.982 4.320 1.120 0.000 0.205 56 K C 1.352 177.421 176.600 -0.886 0.000 1.051 56 K CA 0.857 56.660 56.287 -0.806 0.000 0.941 56 K CB 0.072 31.706 32.500 -1.443 0.000 0.719 56 K HN 0.202 nan 8.250 nan 0.000 0.440 57 F N -0.946 118.778 119.950 -0.377 0.000 2.817 57 F HA 0.091 5.288 4.527 1.116 0.000 0.333 57 F C 2.003 177.435 175.800 -0.613 0.000 1.085 57 F CA -0.510 57.215 58.000 -0.459 0.000 1.170 57 F CB 0.258 38.887 39.000 -0.618 0.000 1.066 57 F HN 0.081 nan 8.300 nan 0.000 0.564 58 H N 0.805 119.365 119.070 -0.850 0.000 2.387 58 H HA -0.095 5.142 4.556 1.134 0.000 0.299 58 H C 1.042 175.900 175.328 -0.783 0.000 1.099 58 H CA 2.073 57.239 56.048 -1.470 0.000 1.315 58 H CB -0.407 28.342 29.762 -1.689 0.000 1.380 58 H HN 0.363 nan 8.280 nan 0.000 0.513 59 E N 1.046 120.619 120.200 -1.045 0.000 2.033 59 E HA -0.099 4.923 4.350 1.120 0.000 0.189 59 E C 2.685 179.077 176.600 -0.346 0.000 0.979 59 E CA 1.411 57.425 56.400 -0.643 0.000 0.802 59 E CB 0.045 29.388 29.700 -0.594 0.000 0.763 59 E HN 0.617 nan 8.360 nan 0.000 0.449 60 S N 1.023 116.557 115.700 -0.276 0.000 2.423 60 S HA -0.068 5.074 4.470 1.120 0.000 0.231 60 S C 1.675 176.209 174.600 -0.109 0.000 1.014 60 S CA 0.869 58.983 58.200 -0.143 0.000 0.965 60 S CB -0.068 63.089 63.200 -0.072 0.000 0.785 60 S HN 0.059 nan 8.310 nan 0.000 0.495 61 K N 1.262 121.585 120.400 -0.127 0.000 2.358 61 K HA 0.236 5.228 4.320 1.120 0.000 0.200 61 K C -0.045 176.639 176.600 0.141 0.000 1.030 61 K CA -0.124 56.118 56.287 -0.074 0.000 1.097 61 K CB -0.114 32.147 32.500 -0.398 0.000 0.862 61 K HN 0.497 nan 8.250 nan 0.000 0.534 62 N N 1.185 119.881 118.700 -0.008 0.000 2.671 62 N HA -0.194 5.219 4.740 1.120 0.000 0.261 62 N C -1.177 174.459 175.510 0.211 0.000 1.053 62 N CA 0.277 53.345 53.050 0.031 0.000 0.732 62 N CB -0.885 37.632 38.487 0.051 0.000 0.887 62 N HN 0.187 nan 8.380 nan 0.000 0.546 63 F N -0.689 119.358 119.950 0.160 0.000 2.640 63 F HA 0.857 6.047 4.527 1.104 0.000 0.324 63 F C -0.351 175.631 175.800 0.303 0.000 1.077 63 F CA -1.159 56.996 58.000 0.259 0.000 0.965 63 F CB 1.384 40.680 39.000 0.494 0.000 1.351 63 F HN -0.047 nan 8.300 nan 0.000 0.487 64 E N 0.423 120.961 120.200 0.563 0.000 2.369 64 E HA 0.714 5.737 4.350 1.120 0.000 0.270 64 E C -2.002 174.935 176.600 0.562 0.000 0.909 64 E CA -0.900 55.804 56.400 0.506 0.000 0.775 64 E CB 2.432 32.307 29.700 0.293 0.000 1.270 64 E HN 0.656 nan 8.360 nan 0.000 0.445 65 V N 2.677 122.840 119.914 0.416 0.000 2.495 65 V HA 0.528 5.321 4.120 1.120 0.000 0.298 65 V C -0.749 175.315 176.094 -0.050 0.000 1.031 65 V CA -0.849 61.441 62.300 -0.016 0.000 0.871 65 V CB 1.828 33.201 31.823 -0.750 0.000 0.988 65 V HN 0.538 nan 8.190 nan 0.000 0.432 66 V N 5.396 125.290 119.914 -0.033 0.000 2.349 66 V HA 0.338 5.130 4.120 1.120 0.000 0.284 66 V C -0.360 175.841 176.094 0.179 0.000 1.014 66 V CA -0.573 61.804 62.300 0.128 0.000 0.826 66 V CB 1.265 33.184 31.823 0.161 0.000 1.009 66 V HN 0.714 nan 8.190 nan 0.000 0.431 67 F N 5.686 125.712 119.950 0.126 0.000 2.543 67 F HA 0.298 4.973 4.527 0.247 0.000 0.375 67 F C 0.281 176.117 175.800 0.059 0.000 1.075 67 F CA -0.611 57.478 58.000 0.148 0.000 1.225 67 F CB 0.248 39.462 39.000 0.358 0.000 1.099 67 F HN 0.439 nan 8.300 nan 0.000 0.561 68 C N 6.453 125.534 119.300 -0.364 0.000 2.301 68 C HA 0.295 5.428 4.460 1.120 0.000 0.313 68 C C 0.499 175.207 174.990 -0.470 0.000 1.121 68 C CA -0.774 57.973 59.018 -0.452 0.000 1.507 68 C CB -0.148 27.254 27.740 -0.562 0.000 1.975 68 C HN 0.939 nan 8.230 nan 0.000 0.425 69 T N 1.617 115.801 114.554 -0.617 0.000 2.919 69 T HA 0.158 5.180 4.350 1.120 0.000 0.302 69 T C 0.186 175.074 174.700 0.313 0.000 1.031 69 T CA 0.402 62.330 62.100 -0.286 0.000 1.127 69 T CB 0.326 69.183 68.868 -0.020 0.000 0.952 69 T HN 0.761 nan 8.240 nan 0.000 0.540 70 W N 2.486 123.840 121.300 0.090 0.000 3.123 70 W HA 0.342 5.672 4.660 1.117 0.000 0.383 70 W C 0.253 177.019 176.519 0.412 0.000 1.102 70 W CA -1.144 56.328 57.345 0.211 0.000 1.865 70 W CB -0.154 29.448 29.460 0.237 0.000 1.111 70 W HN 0.594 nan 8.180 nan 0.000 0.621 71 D N 0.642 121.377 120.400 0.558 0.000 2.389 71 D HA 0.036 5.349 4.640 1.120 0.000 0.247 71 D C 0.709 177.339 176.300 0.550 0.000 1.128 71 D CA 0.546 54.914 54.000 0.614 0.000 0.884 71 D CB 1.261 42.398 40.800 0.561 0.000 1.194 71 D HN 0.223 nan 8.370 nan 0.000 0.441 72 E N 0.632 121.116 120.200 0.473 0.000 2.526 72 E HA 0.034 5.057 4.350 1.120 0.000 0.208 72 E C -0.232 176.617 176.600 0.417 0.000 0.997 72 E CA -0.009 56.619 56.400 0.380 0.000 0.961 72 E CB 0.784 30.599 29.700 0.191 0.000 1.030 72 E HN 0.391 nan 8.360 nan 0.000 0.483 73 E N 1.600 122.014 120.200 0.357 0.000 2.130 73 E HA 0.034 5.056 4.350 1.120 0.000 0.284 73 E C 0.374 176.974 176.600 0.000 0.000 1.018 73 E CA -0.105 56.404 56.400 0.182 0.000 0.817 73 E CB 1.246 31.032 29.700 0.144 0.000 1.078 73 E HN 0.171 nan 8.360 nan 0.000 0.396 74 E N 3.094 123.075 120.200 -0.364 0.000 2.051 74 E HA -0.223 4.799 4.350 1.120 0.000 0.192 74 E C 0.550 176.893 176.600 -0.429 0.000 0.991 74 E CA 1.268 57.005 56.400 -1.104 0.000 0.799 74 E CB 0.286 29.503 29.700 -0.805 0.000 0.748 74 E HN 0.458 nan 8.360 nan 0.000 0.449 75 D N -0.768 119.532 120.400 -0.167 0.000 2.350 75 D HA -0.064 5.249 4.640 1.120 0.000 0.216 75 D C 1.515 177.839 176.300 0.040 0.000 0.968 75 D CA 0.919 54.895 54.000 -0.040 0.000 0.894 75 D CB -0.110 40.681 40.800 -0.014 0.000 0.909 75 D HN 0.338 nan 8.370 nan 0.000 0.520 76 G N -0.564 108.282 108.800 0.076 0.000 2.683 76 G HA2 -0.149 4.483 3.960 1.120 0.000 0.213 76 G HA3 -0.149 4.483 3.960 1.120 0.000 0.213 76 G C 1.297 176.341 174.900 0.239 0.000 1.142 76 G CA -0.306 44.881 45.100 0.145 0.000 0.793 76 G HN 0.160 nan 8.290 nan 0.000 0.534 77 F N 2.650 122.666 119.950 0.111 0.000 2.043 77 F HA -0.103 5.074 4.527 1.083 0.000 0.297 77 F C 2.827 178.814 175.800 0.311 0.000 1.121 77 F CA 1.677 59.839 58.000 0.269 0.000 1.199 77 F CB -0.392 38.718 39.000 0.182 0.000 0.968 77 F HN 0.224 nan 8.300 nan 0.000 0.478 78 A N 0.315 123.321 122.820 0.310 0.000 1.896 78 A HA -0.258 4.735 4.320 1.120 0.000 0.220 78 A C 2.509 180.140 177.584 0.078 0.000 1.206 78 A CA 2.365 54.519 52.037 0.196 0.000 0.647 78 A CB -1.909 17.188 19.000 0.162 0.000 0.828 78 A HN 0.573 nan 8.150 nan 0.000 0.455 79 G N -2.462 106.392 108.800 0.091 0.000 2.418 79 G HA2 -0.238 4.394 3.960 1.120 0.000 0.217 79 G HA3 -0.238 4.394 3.960 1.120 0.000 0.217 79 G C 1.590 176.523 174.900 0.055 0.000 1.158 79 G CA 1.375 46.509 45.100 0.058 0.000 0.771 79 G HN 0.577 nan 8.290 nan 0.000 0.545 80 Y N 0.241 120.507 120.300 -0.057 0.000 2.206 80 Y HA 0.113 5.345 4.550 1.136 0.000 0.292 80 Y C 2.221 177.993 175.900 -0.214 0.000 1.123 80 Y CA 0.635 58.670 58.100 -0.107 0.000 1.142 80 Y CB -0.506 37.938 38.460 -0.026 0.000 1.006 80 Y HN 0.165 nan 8.280 nan 0.000 0.518 81 F N 0.721 120.391 119.950 -0.467 0.000 2.234 81 F HA -0.035 5.233 4.527 1.235 0.000 0.299 81 F C 2.209 177.762 175.800 -0.412 0.000 1.087 81 F CA 1.086 58.757 58.000 -0.547 0.000 1.340 81 F CB -0.863 37.843 39.000 -0.489 0.000 1.031 81 F HN 0.053 nan 8.300 nan 0.000 0.500 82 A N 0.230 122.781 122.820 -0.448 0.000 2.024 82 A HA -0.212 4.780 4.320 1.120 0.000 0.220 82 A C 2.093 179.382 177.584 -0.491 0.000 1.164 82 A CA 1.693 53.452 52.037 -0.462 0.000 0.643 82 A CB -0.665 18.200 19.000 -0.226 0.000 0.806 82 A HN 0.477 nan 8.150 nan 0.000 0.451 83 K N -1.127 118.988 120.400 -0.475 0.000 2.487 83 K HA 0.241 5.234 4.320 1.120 0.000 0.192 83 K C 0.053 176.280 176.600 -0.621 0.000 1.027 83 K CA 0.168 56.186 56.287 -0.449 0.000 1.054 83 K CB 0.086 32.389 32.500 -0.329 0.000 0.824 83 K HN 0.499 nan 8.250 nan 0.000 0.510 84 M N 0.994 120.086 119.600 -0.847 0.000 2.508 84 M HA 0.204 5.357 4.480 1.120 0.000 0.327 84 M C -1.824 173.783 176.300 -1.156 0.000 1.160 84 M CA -2.055 52.522 55.300 -1.204 0.000 0.980 84 M CB 1.662 33.475 32.600 -1.311 0.000 1.693 84 M HN -0.212 nan 8.290 nan 0.000 0.452 85 P HA 0.084 nan 4.420 nan 0.000 0.261 85 P C -0.867 176.153 177.300 -0.466 0.000 1.268 85 P CA 0.492 63.172 63.100 -0.700 0.000 0.833 85 P CB 0.091 31.504 31.700 -0.479 0.000 1.231 86 W N 0.668 121.782 121.300 -0.310 0.000 2.537 86 W HA 0.584 5.743 4.660 0.833 0.000 0.591 86 W C -0.128 176.520 176.519 0.215 0.000 1.460 86 W CA -1.002 56.239 57.345 -0.173 0.000 1.308 86 W CB -0.878 28.303 29.460 -0.464 0.000 3.071 86 W HN -0.412 nan 8.180 nan 0.000 0.738 87 L N 1.431 123.064 121.223 0.684 0.000 2.400 87 L HA 0.850 5.863 4.340 1.120 0.000 0.264 87 L C -0.079 177.054 176.870 0.438 0.000 1.061 87 L CA -1.413 53.744 54.840 0.529 0.000 0.799 87 L CB 0.898 43.155 42.059 0.331 0.000 1.240 87 L HN 0.632 nan 8.230 nan 0.000 0.461 88 A N 0.249 123.103 122.820 0.058 0.000 2.549 88 A HA 0.619 5.611 4.320 1.120 0.000 0.297 88 A C -0.960 176.621 177.584 -0.004 0.000 1.061 88 A CA -0.506 51.478 52.037 -0.089 0.000 0.690 88 A CB 1.521 20.104 19.000 -0.694 0.000 1.287 88 A HN 0.299 nan 8.150 nan 0.000 0.402 89 V N 2.914 122.837 119.914 0.015 0.000 2.585 89 V HA 0.184 4.976 4.120 1.120 0.000 0.296 89 V C -2.001 174.069 176.094 -0.041 0.000 1.035 89 V CA -0.558 61.739 62.300 -0.006 0.000 1.084 89 V CB 0.480 32.276 31.823 -0.044 0.000 0.953 89 V HN 0.762 nan 8.190 nan 0.000 0.483 90 P HA 0.035 nan 4.420 nan 0.000 0.268 90 P C 0.563 177.691 177.300 -0.288 0.000 1.205 90 P CA -0.076 62.966 63.100 -0.097 0.000 0.771 90 P CB 0.336 32.023 31.700 -0.022 0.000 0.858 91 F N 3.642 123.134 119.950 -0.764 0.000 2.184 91 F HA -0.292 4.896 4.527 1.101 0.000 0.301 91 F C 1.978 177.575 175.800 -0.337 0.000 1.076 91 F CA 2.054 59.583 58.000 -0.785 0.000 1.295 91 F CB -0.268 38.157 39.000 -0.959 0.000 1.026 91 F HN 0.355 nan 8.300 nan 0.000 0.494 92 A N -1.097 121.673 122.820 -0.084 0.000 2.168 92 A HA -0.096 4.896 4.320 1.120 0.000 0.215 92 A C 1.547 179.054 177.584 -0.128 0.000 1.152 92 A CA 0.881 52.885 52.037 -0.056 0.000 0.716 92 A CB -0.387 18.621 19.000 0.014 0.000 0.794 92 A HN 0.444 nan 8.150 nan 0.000 0.465 93 Q N -0.608 119.091 119.800 -0.168 0.000 2.201 93 Q HA 0.293 5.305 4.340 1.120 0.000 0.236 93 Q C 1.420 177.310 176.000 -0.184 0.000 0.857 93 Q CA 0.147 55.870 55.803 -0.134 0.000 1.025 93 Q CB 0.015 28.703 28.738 -0.083 0.000 1.124 93 Q HN 0.490 nan 8.270 nan 0.000 0.473 94 S N 0.518 116.039 115.700 -0.297 0.000 2.383 94 S HA -0.221 4.921 4.470 1.120 0.000 0.229 94 S C 1.324 175.812 174.600 -0.187 0.000 1.030 94 S CA 1.365 59.372 58.200 -0.322 0.000 1.002 94 S CB 0.040 62.918 63.200 -0.537 0.000 0.829 94 S HN 0.545 nan 8.310 nan 0.000 0.467 95 E N 1.399 121.507 120.200 -0.152 0.000 2.097 95 E HA -0.200 4.822 4.350 1.120 0.000 0.196 95 E C 2.336 178.893 176.600 -0.071 0.000 1.000 95 E CA 1.211 57.550 56.400 -0.101 0.000 0.804 95 E CB -0.315 29.336 29.700 -0.081 0.000 0.740 95 E HN 0.555 nan 8.360 nan 0.000 0.454 96 A N 1.059 123.839 122.820 -0.067 0.000 1.902 96 A HA -0.139 4.853 4.320 1.120 0.000 0.217 96 A C 2.540 180.115 177.584 -0.015 0.000 1.181 96 A CA 1.210 53.223 52.037 -0.040 0.000 0.623 96 A CB -0.627 18.352 19.000 -0.036 0.000 0.818 96 A HN 0.128 nan 8.150 nan 0.000 0.443 97 V N -0.021 119.880 119.914 -0.022 0.000 2.343 97 V HA -0.330 4.462 4.120 1.120 0.000 0.247 97 V C 2.643 178.815 176.094 0.130 0.000 1.051 97 V CA 2.296 64.633 62.300 0.062 0.000 1.036 97 V CB -0.961 30.884 31.823 0.036 0.000 0.654 97 V HN 0.660 nan 8.190 nan 0.000 0.451 98 Q N -0.127 119.683 119.800 0.017 0.000 2.061 98 Q HA -0.253 4.760 4.340 1.120 0.000 0.204 98 Q C 2.317 178.320 176.000 0.005 0.000 0.984 98 Q CA 1.737 57.522 55.803 -0.031 0.000 0.846 98 Q CB -0.256 28.419 28.738 -0.105 0.000 0.902 98 Q HN 0.592 nan 8.270 nan 0.000 0.421 99 K N 0.146 120.549 120.400 0.005 0.000 2.097 99 K HA -0.133 4.859 4.320 1.120 0.000 0.205 99 K C 1.959 178.596 176.600 0.063 0.000 1.050 99 K CA 0.731 57.026 56.287 0.012 0.000 0.938 99 K CB -0.092 32.401 32.500 -0.013 0.000 0.718 99 K HN 0.057 nan 8.250 nan 0.000 0.442 100 L N 1.040 122.325 121.223 0.103 0.000 2.056 100 L HA -0.107 4.905 4.340 1.120 0.000 0.207 100 L C 1.872 178.894 176.870 0.253 0.000 1.078 100 L CA 1.732 56.681 54.840 0.182 0.000 0.749 100 L CB -0.500 41.658 42.059 0.166 0.000 0.901 100 L HN -0.008 nan 8.230 nan 0.000 0.433 101 S N -0.338 115.505 115.700 0.237 0.000 2.383 101 S HA -0.263 4.879 4.470 1.120 0.000 0.229 101 S C 1.948 176.581 174.600 0.056 0.000 1.030 101 S CA 1.744 59.996 58.200 0.086 0.000 1.002 101 S CB -0.360 63.006 63.200 0.276 0.000 0.829 101 S HN 0.501 nan 8.310 nan 0.000 0.467 102 K N 0.603 121.035 120.400 0.053 0.000 2.062 102 K HA -0.180 4.812 4.320 1.120 0.000 0.205 102 K C 2.132 178.734 176.600 0.003 0.000 1.051 102 K CA 1.411 57.707 56.287 0.016 0.000 0.941 102 K CB -0.256 32.243 32.500 -0.002 0.000 0.719 102 K HN 0.431 nan 8.250 nan 0.000 0.440 103 H N -0.496 118.527 119.070 -0.077 0.000 2.352 103 H HA -0.120 5.106 4.556 1.118 0.000 0.299 103 H C 0.940 176.096 175.328 -0.286 0.000 1.097 103 H CA 2.179 58.110 56.048 -0.195 0.000 1.311 103 H CB -0.133 29.474 29.762 -0.258 0.000 1.377 103 H HN 0.231 nan 8.280 nan 0.000 0.504 104 F N -0.205 119.712 119.950 -0.054 0.000 2.692 104 F HA 0.101 5.300 4.527 1.120 0.000 0.303 104 F C 0.917 176.638 175.800 -0.132 0.000 1.114 104 F CA 0.071 57.998 58.000 -0.121 0.000 1.361 104 F CB 0.000 38.965 39.000 -0.059 0.000 1.063 104 F HN 0.171 nan 8.300 nan 0.000 0.550 105 N N 0.971 119.679 118.700 0.014 0.000 2.714 105 N HA -0.199 5.213 4.740 1.120 0.000 0.252 105 N C -0.862 174.657 175.510 0.014 0.000 1.014 105 N CA 0.170 53.223 53.050 0.006 0.000 0.735 105 N CB -1.202 37.281 38.487 -0.007 0.000 0.924 105 N HN -0.010 nan 8.380 nan 0.000 0.540 106 V N 0.973 120.884 119.914 -0.005 0.000 2.415 106 V HA 0.050 4.842 4.120 1.120 0.000 0.267 106 V C 1.439 177.631 176.094 0.162 0.000 1.042 106 V CA 0.297 62.576 62.300 -0.036 0.000 1.000 106 V CB 1.130 32.780 31.823 -0.289 0.000 1.015 106 V HN 0.346 nan 8.190 nan 0.000 0.478 107 E N 2.369 122.643 120.200 0.124 0.000 2.389 107 E HA 0.103 5.125 4.350 1.120 0.000 0.199 107 E C 0.655 177.414 176.600 0.266 0.000 0.978 107 E CA 0.388 56.904 56.400 0.193 0.000 0.912 107 E CB 0.893 30.647 29.700 0.090 0.000 0.907 107 E HN 0.780 nan 8.360 nan 0.000 0.494 108 S N 0.490 116.259 115.700 0.116 0.000 2.627 108 S HA 0.647 5.789 4.470 1.120 0.000 0.283 108 S C -0.483 173.979 174.600 -0.231 0.000 1.127 108 S CA -1.092 57.136 58.200 0.047 0.000 0.863 108 S CB 1.656 64.874 63.200 0.031 0.000 1.121 108 S HN 0.211 nan 8.310 nan 0.000 0.479 109 I N -1.383 119.005 120.570 -0.304 0.000 2.740 109 I HA 0.733 5.575 4.170 1.120 0.000 0.303 109 I C -2.821 173.150 176.117 -0.243 0.000 1.044 109 I CA -2.869 58.170 61.300 -0.435 0.000 1.064 109 I CB 2.096 39.641 38.000 -0.759 0.000 1.249 109 I HN 0.412 nan 8.210 nan 0.000 0.433 110 P HA 0.311 nan 4.420 nan 0.000 0.278 110 P C -0.742 176.419 177.300 -0.231 0.000 1.238 110 P CA -0.017 62.960 63.100 -0.205 0.000 0.794 110 P CB 1.392 33.068 31.700 -0.039 0.000 0.955 111 T N 2.072 116.560 114.554 -0.110 0.000 2.933 111 T HA 0.498 5.521 4.350 1.120 0.000 0.305 111 T C -1.190 173.637 174.700 0.211 0.000 1.092 111 T CA -0.306 61.768 62.100 -0.044 0.000 1.008 111 T CB 1.103 69.906 68.868 -0.108 0.000 1.102 111 T HN 0.261 nan 8.240 nan 0.000 0.469 112 L N 4.117 125.413 121.223 0.121 0.000 2.441 112 L HA 0.668 5.680 4.340 1.120 0.000 0.270 112 L C -1.596 175.377 176.870 0.173 0.000 0.973 112 L CA -0.497 54.460 54.840 0.194 0.000 0.842 112 L CB 1.016 43.102 42.059 0.045 0.000 1.239 112 L HN 0.598 nan 8.230 nan 0.000 0.406 113 I N 4.222 124.933 120.570 0.234 0.000 2.436 113 I HA 0.519 5.361 4.170 1.120 0.000 0.289 113 I C 0.408 176.539 176.117 0.024 0.000 1.010 113 I CA -0.535 60.785 61.300 0.032 0.000 1.098 113 I CB 1.875 39.709 38.000 -0.276 0.000 1.266 113 I HN 0.727 nan 8.210 nan 0.000 0.434 114 G N 5.771 114.517 108.800 -0.090 0.000 2.372 114 G HA2 0.611 5.244 3.960 1.120 0.000 0.323 114 G HA3 0.611 5.244 3.960 1.120 0.000 0.323 114 G C -0.553 174.126 174.900 -0.369 0.000 1.152 114 G CA -0.395 44.400 45.100 -0.509 0.000 0.906 114 G HN 0.501 nan 8.290 nan 0.000 0.460 115 V N 0.037 119.728 119.914 -0.372 0.000 2.914 115 V HA 0.707 5.499 4.120 1.120 0.000 0.314 115 V C -0.786 175.229 176.094 -0.132 0.000 1.084 115 V CA -1.362 60.851 62.300 -0.145 0.000 0.963 115 V CB 2.133 33.952 31.823 -0.007 0.000 1.025 115 V HN 0.596 nan 8.190 nan 0.000 0.432 116 D N 2.283 122.672 120.400 -0.018 0.000 2.317 116 D HA 0.615 5.928 4.640 1.120 0.000 0.252 116 D C 1.052 177.388 176.300 0.061 0.000 1.174 116 D CA 0.524 54.522 54.000 -0.003 0.000 0.866 116 D CB 1.911 42.720 40.800 0.016 0.000 1.127 116 D HN 0.911 nan 8.370 nan 0.000 0.467 117 A N 3.906 126.751 122.820 0.041 0.000 1.933 117 A HA -0.173 4.819 4.320 1.120 0.000 0.218 117 A C 1.703 179.341 177.584 0.090 0.000 1.175 117 A CA 1.359 53.444 52.037 0.080 0.000 0.628 117 A CB -0.273 18.763 19.000 0.060 0.000 0.814 117 A HN 0.664 nan 8.150 nan 0.000 0.444 118 D N -0.328 120.111 120.400 0.065 0.000 2.123 118 D HA -0.083 5.229 4.640 1.120 0.000 0.200 118 D C 2.435 178.770 176.300 0.057 0.000 0.976 118 D CA 1.848 55.881 54.000 0.055 0.000 0.831 118 D CB -0.277 40.548 40.800 0.041 0.000 0.974 118 D HN 0.578 nan 8.370 nan 0.000 0.469 119 S N -1.191 114.547 115.700 0.063 0.000 2.486 119 S HA 0.243 5.385 4.470 1.120 0.000 0.220 119 S C 1.871 176.525 174.600 0.090 0.000 1.011 119 S CA 0.875 59.112 58.200 0.063 0.000 0.921 119 S CB 0.529 63.762 63.200 0.055 0.000 0.785 119 S HN 0.297 nan 8.310 nan 0.000 0.517 120 G N 1.278 110.168 108.800 0.151 0.000 2.184 120 G HA2 -0.223 4.409 3.960 1.120 0.000 0.264 120 G HA3 -0.223 4.409 3.960 1.120 0.000 0.264 120 G C -0.450 174.650 174.900 0.333 0.000 0.975 120 G CA 0.206 45.468 45.100 0.269 0.000 0.642 120 G HN 0.568 nan 8.290 nan 0.000 0.536 121 D N 0.404 120.925 120.400 0.202 0.000 2.424 121 D HA 0.382 5.694 4.640 1.120 0.000 0.244 121 D C 0.976 177.398 176.300 0.202 0.000 1.134 121 D CA -0.085 54.025 54.000 0.183 0.000 0.881 121 D CB 1.439 42.299 40.800 0.100 0.000 1.191 121 D HN 0.175 nan 8.370 nan 0.000 0.445 122 V N 3.141 123.199 119.914 0.240 0.000 2.521 122 V HA -0.016 4.776 4.120 1.120 0.000 0.286 122 V C 1.426 177.560 176.094 0.067 0.000 1.034 122 V CA -0.087 62.328 62.300 0.192 0.000 1.045 122 V CB 1.255 33.255 31.823 0.295 0.000 0.974 122 V HN 0.393 nan 8.190 nan 0.000 0.480 123 V N 3.237 123.139 119.914 -0.021 0.000 2.521 123 V HA 0.137 4.929 4.120 1.120 0.000 0.239 123 V C 0.892 176.953 176.094 -0.054 0.000 1.053 123 V CA 1.468 63.723 62.300 -0.075 0.000 1.073 123 V CB 0.671 32.385 31.823 -0.182 0.000 0.746 123 V HN 0.893 nan 8.190 nan 0.000 0.476 124 T N -0.712 113.811 114.554 -0.051 0.000 2.956 124 T HA 0.397 5.419 4.350 1.120 0.000 0.312 124 T C 0.321 175.018 174.700 -0.005 0.000 1.151 124 T CA 0.321 62.429 62.100 0.013 0.000 1.024 124 T CB 1.816 70.746 68.868 0.104 0.000 1.140 124 T HN 0.365 nan 8.240 nan 0.000 0.473 125 T N 1.291 115.842 114.554 -0.006 0.000 3.044 125 T HA 0.329 5.352 4.350 1.120 0.000 0.260 125 T C 0.898 175.572 174.700 -0.043 0.000 1.019 125 T CA -0.348 61.723 62.100 -0.048 0.000 0.921 125 T CB 0.029 68.883 68.868 -0.023 0.000 1.053 125 T HN 0.550 nan 8.240 nan 0.000 0.533 126 R N 0.403 120.884 120.500 -0.030 0.000 2.629 126 R HA 0.606 5.619 4.340 1.120 0.000 0.386 126 R C 1.828 178.028 176.300 -0.165 0.000 1.071 126 R CA 0.225 56.272 56.100 -0.089 0.000 1.104 126 R CB 0.232 30.488 30.300 -0.074 0.000 1.370 126 R HN 0.310 nan 8.270 nan 0.000 0.574 127 A N 1.152 123.898 122.820 -0.124 0.000 2.067 127 A HA -0.119 4.873 4.320 1.120 0.000 0.219 127 A C 2.022 179.345 177.584 -0.434 0.000 1.158 127 A CA 0.975 52.839 52.037 -0.289 0.000 0.661 127 A CB -0.197 18.789 19.000 -0.024 0.000 0.801 127 A HN 0.088 nan 8.150 nan 0.000 0.452 128 R N 0.639 120.934 120.500 -0.341 0.000 2.081 128 R HA -0.046 4.967 4.340 1.120 0.000 0.235 128 R C 2.019 178.052 176.300 -0.445 0.000 1.131 128 R CA 1.954 57.730 56.100 -0.541 0.000 0.960 128 R CB -1.065 28.806 30.300 -0.716 0.000 0.856 128 R HN 0.398 nan 8.270 nan 0.000 0.436 129 A N -0.191 122.413 122.820 -0.359 0.000 1.929 129 A HA -0.091 4.901 4.320 1.120 0.000 0.216 129 A C 2.174 179.556 177.584 -0.337 0.000 1.176 129 A CA 1.902 53.768 52.037 -0.285 0.000 0.628 129 A CB -0.779 18.093 19.000 -0.212 0.000 0.816 129 A HN 0.603 nan 8.150 nan 0.000 0.444 130 T N -2.169 112.076 114.554 -0.516 0.000 2.942 130 T HA -0.039 4.983 4.350 1.120 0.000 0.265 130 T C 1.756 175.880 174.700 -0.959 0.000 1.062 130 T CA 1.183 62.843 62.100 -0.732 0.000 1.139 130 T CB -0.402 67.872 68.868 -0.990 0.000 0.883 130 T HN 0.170 nan 8.240 nan 0.000 0.468 131 L N 2.912 123.471 121.223 -1.106 0.000 2.046 131 L HA 0.022 5.034 4.340 1.120 0.000 0.208 131 L C 2.665 179.329 176.870 -0.344 0.000 1.077 131 L CA 1.838 56.136 54.840 -0.904 0.000 0.747 131 L CB -0.966 40.627 42.059 -0.776 0.000 0.896 131 L HN 0.366 nan 8.230 nan 0.000 0.432 132 V N -3.088 116.711 119.914 -0.192 0.000 2.626 132 V HA -0.160 4.632 4.120 1.120 0.000 0.252 132 V C 2.132 178.192 176.094 -0.056 0.000 1.067 132 V CA 1.663 63.928 62.300 -0.057 0.000 1.081 132 V CB -1.020 30.817 31.823 0.024 0.000 0.686 132 V HN 0.479 nan 8.190 nan 0.000 0.468 133 K N 0.403 120.741 120.400 -0.103 0.000 2.426 133 K HA 0.115 5.107 4.320 1.120 0.000 0.193 133 K C 0.292 176.895 176.600 0.005 0.000 1.028 133 K CA 0.809 57.067 56.287 -0.048 0.000 1.047 133 K CB 0.145 32.607 32.500 -0.063 0.000 0.821 133 K HN 0.541 nan 8.250 nan 0.000 0.513 134 D N 0.579 120.985 120.400 0.010 0.000 2.772 134 D HA 0.104 5.416 4.640 1.120 0.000 0.326 134 D C -1.945 174.518 176.300 0.272 0.000 1.207 134 D CA -1.981 52.122 54.000 0.172 0.000 0.777 134 D CB 0.953 41.947 40.800 0.323 0.000 1.169 134 D HN -0.150 nan 8.370 nan 0.000 0.506 135 P HA -0.082 nan 4.420 nan 0.000 0.222 135 P C 0.713 178.365 177.300 0.587 0.000 1.147 135 P CA 0.764 64.086 63.100 0.370 0.000 0.790 135 P CB 0.558 32.397 31.700 0.232 0.000 0.780 136 E N -0.787 119.672 120.200 0.432 0.000 2.479 136 E HA 0.163 5.185 4.350 1.120 0.000 0.193 136 E C 1.315 178.012 176.600 0.163 0.000 1.049 136 E CA 0.223 56.861 56.400 0.396 0.000 0.870 136 E CB -0.735 29.115 29.700 0.251 0.000 0.944 136 E HN 0.230 nan 8.360 nan 0.000 0.492 137 G N 2.193 111.240 108.800 0.412 0.000 2.273 137 G HA2 -0.359 4.274 3.960 1.120 0.000 0.280 137 G HA3 -0.359 4.274 3.960 1.120 0.000 0.280 137 G C 0.719 175.639 174.900 0.033 0.000 1.047 137 G CA 0.792 46.066 45.100 0.290 0.000 0.869 137 G HN 0.357 nan 8.290 nan 0.000 0.502 138 E N -1.119 119.149 120.200 0.113 0.000 2.204 138 E HA -0.074 4.948 4.350 1.120 0.000 0.194 138 E C 2.112 178.742 176.600 0.050 0.000 0.989 138 E CA 1.257 57.691 56.400 0.057 0.000 0.824 138 E CB 0.039 29.788 29.700 0.082 0.000 0.756 138 E HN 0.628 nan 8.360 nan 0.000 0.477 139 Q N -0.626 119.236 119.800 0.102 0.000 2.179 139 Q HA 0.159 5.171 4.340 1.120 0.000 0.213 139 Q C -0.476 175.314 176.000 -0.351 0.000 0.833 139 Q CA -0.304 55.512 55.803 0.021 0.000 0.990 139 Q CB 0.214 29.071 28.738 0.199 0.000 1.132 139 Q HN 0.158 nan 8.270 nan 0.000 0.493 140 F N 3.240 122.729 119.950 -0.769 0.000 2.629 140 F HA 0.084 5.279 4.527 1.113 0.000 0.369 140 F C -1.407 174.012 175.800 -0.634 0.000 1.125 140 F CA -1.214 56.021 58.000 -1.275 0.000 1.330 140 F CB 0.903 39.385 39.000 -0.862 0.000 1.071 140 F HN 0.057 nan 8.300 nan 0.000 0.595 141 P HA 0.035 nan 4.420 nan 0.000 0.249 141 P C -0.999 175.881 177.300 -0.700 0.000 1.583 141 P CA 0.077 62.132 63.100 -1.740 0.000 0.988 141 P CB -0.203 30.633 31.700 -1.440 0.000 1.530 142 W N -0.104 121.067 121.300 -0.216 0.000 5.563 142 W HA -0.205 5.123 4.660 1.112 0.000 0.396 142 W C -0.317 176.134 176.519 -0.113 0.000 1.519 142 W CA -0.104 57.168 57.345 -0.121 0.000 0.953 142 W CB -2.748 26.649 29.460 -0.105 0.000 2.691 142 W HN 0.221 nan 8.180 nan 0.000 1.444 143 K N 1.116 121.513 120.400 -0.005 0.000 2.511 143 K HA 0.009 5.001 4.320 1.120 0.000 0.280 143 K C 0.667 177.280 176.600 0.023 0.000 1.008 143 K CA 0.061 56.337 56.287 -0.019 0.000 1.050 143 K CB 0.498 32.969 32.500 -0.049 0.000 0.889 143 K HN -0.135 nan 8.250 nan 0.000 0.484 144 D N 1.277 121.689 120.400 0.020 0.000 2.400 144 D HA 0.060 5.372 4.640 1.120 0.000 0.238 144 D C 0.531 176.843 176.300 0.020 0.000 1.157 144 D CA 0.133 54.148 54.000 0.026 0.000 0.889 144 D CB 0.608 41.426 40.800 0.030 0.000 1.199 144 D HN 0.560 nan 8.370 nan 0.000 0.436 145 A N 0.000 122.832 122.820 0.020 0.000 2.254 145 A HA 0.000 4.992 4.320 1.120 0.000 0.244 145 A CA 0.000 52.047 52.037 0.016 0.000 0.836 145 A CB 0.000 19.009 19.000 0.015 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486