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 2ce3_1_M DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.589 174.600 -0.018 0.000 1.055 15 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 15 S CB 0.000 63.201 63.200 0.001 0.000 0.593 16 L N 3.049 124.252 121.223 -0.032 0.000 1.997 16 L HA -0.031 4.309 4.340 -0.001 0.000 0.216 16 L C 2.399 179.218 176.870 -0.086 0.000 1.074 16 L CA 3.068 57.874 54.840 -0.056 0.000 0.763 16 L CB -1.289 40.733 42.059 -0.061 0.000 0.890 16 L HN 0.977 nan 8.230 nan 0.000 0.434 17 T N -0.502 114.004 114.554 -0.081 0.000 2.665 17 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 17 T C 1.512 176.174 174.700 -0.064 0.000 1.035 17 T CA 1.666 63.694 62.100 -0.119 0.000 1.151 17 T CB -0.466 68.391 68.868 -0.018 0.000 0.862 17 T HN 0.443 nan 8.240 nan 0.000 0.438 18 D N 0.537 120.959 120.400 0.036 0.000 2.084 18 D HA -0.031 4.608 4.640 -0.001 0.000 0.196 18 D C 2.430 178.760 176.300 0.051 0.000 0.985 18 D CA 0.949 55.009 54.000 0.101 0.000 0.826 18 D CB -0.771 40.070 40.800 0.069 0.000 0.978 18 D HN 0.195 nan 8.370 nan 0.000 0.456 19 S N -0.102 115.598 115.700 0.001 0.000 2.390 19 S HA -0.205 4.265 4.470 -0.001 0.000 0.234 19 S C 2.174 176.746 174.600 -0.046 0.000 1.063 19 S CA 1.630 59.820 58.200 -0.018 0.000 1.108 19 S CB -0.420 62.761 63.200 -0.032 0.000 0.975 19 S HN 0.071 nan 8.310 nan 0.000 0.442 20 V N 0.131 119.969 119.914 -0.126 0.000 2.343 20 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 20 V C 1.951 177.926 176.094 -0.199 0.000 1.051 20 V CA 2.062 64.237 62.300 -0.208 0.000 1.036 20 V CB -0.976 30.642 31.823 -0.341 0.000 0.654 20 V HN 0.599 nan 8.190 nan 0.000 0.451 21 Y N -0.159 120.101 120.300 -0.066 0.000 2.200 21 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 21 Y C 2.796 178.714 175.900 0.030 0.000 1.137 21 Y CA 1.534 59.615 58.100 -0.032 0.000 1.163 21 Y CB -0.098 38.331 38.460 -0.052 0.000 0.988 21 Y HN 0.185 nan 8.280 nan 0.000 0.518 22 E N 0.899 121.196 120.200 0.161 0.000 2.033 22 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 22 E C 2.186 178.834 176.600 0.081 0.000 1.011 22 E CA 1.475 57.938 56.400 0.104 0.000 0.815 22 E CB -0.155 29.584 29.700 0.065 0.000 0.755 22 E HN 0.440 nan 8.360 nan 0.000 0.451 23 R N 0.040 120.568 120.500 0.046 0.000 2.127 23 R HA -0.078 4.261 4.340 -0.001 0.000 0.238 23 R C 2.623 178.955 176.300 0.053 0.000 1.134 23 R CA 0.855 56.974 56.100 0.032 0.000 0.975 23 R CB -0.253 30.048 30.300 0.000 0.000 0.865 23 R HN 0.217 nan 8.270 nan 0.000 0.447 24 L N 0.197 121.470 121.223 0.083 0.000 2.141 24 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 24 L C 2.150 179.118 176.870 0.163 0.000 1.094 24 L CA 0.448 55.372 54.840 0.140 0.000 0.763 24 L CB -0.168 42.041 42.059 0.249 0.000 0.908 24 L HN 0.208 nan 8.230 nan 0.000 0.437 25 L N -1.176 120.145 121.223 0.163 0.000 2.141 25 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 25 L C 2.426 179.349 176.870 0.088 0.000 1.094 25 L CA 1.525 56.446 54.840 0.135 0.000 0.763 25 L CB -0.334 41.803 42.059 0.131 0.000 0.908 25 L HN 0.024 nan 8.230 nan 0.000 0.437 26 S N -0.328 115.415 115.700 0.072 0.000 2.442 26 S HA -0.076 4.394 4.470 -0.001 0.000 0.236 26 S C 1.387 176.015 174.600 0.047 0.000 1.007 26 S CA 0.973 59.203 58.200 0.051 0.000 0.965 26 S CB -0.269 62.955 63.200 0.039 0.000 0.773 26 S HN 0.520 nan 8.310 nan 0.000 0.504 27 E N 0.505 120.739 120.200 0.057 0.000 2.463 27 E HA 0.189 4.538 4.350 -0.001 0.000 0.193 27 E C -0.049 176.585 176.600 0.057 0.000 1.041 27 E CA -0.098 56.332 56.400 0.050 0.000 0.879 27 E CB 0.106 29.834 29.700 0.047 0.000 0.997 27 E HN 0.374 nan 8.360 nan 0.000 0.478 28 R N 0.197 120.736 120.500 0.065 0.000 3.532 28 R HA -0.150 4.189 4.340 -0.001 0.000 0.284 28 R C -0.408 175.934 176.300 0.071 0.000 1.140 28 R CA 0.428 56.565 56.100 0.062 0.000 0.768 28 R CB -2.264 28.063 30.300 0.046 0.000 1.252 28 R HN 0.151 nan 8.270 nan 0.000 0.454 29 I N 2.108 122.738 120.570 0.101 0.000 2.411 29 I HA 0.425 4.594 4.170 -0.001 0.000 0.284 29 I C 0.803 177.000 176.117 0.134 0.000 1.012 29 I CA -0.905 60.457 61.300 0.104 0.000 1.119 29 I CB 1.211 39.288 38.000 0.128 0.000 1.261 29 I HN 0.106 nan 8.210 nan 0.000 0.448 30 I N 1.551 122.146 120.570 0.042 0.000 2.982 30 I HA 0.658 4.828 4.170 -0.001 0.000 0.312 30 I C -1.410 174.655 176.117 -0.087 0.000 1.041 30 I CA -0.728 60.639 61.300 0.111 0.000 1.053 30 I CB 2.112 40.170 38.000 0.097 0.000 1.248 30 I HN 0.204 nan 8.210 nan 0.000 0.471 31 F N 2.701 122.705 119.950 0.090 0.000 2.547 31 F HA 0.510 5.037 4.527 -0.001 0.000 0.316 31 F C -0.638 175.172 175.800 0.016 0.000 1.121 31 F CA -0.711 57.339 58.000 0.083 0.000 0.911 31 F CB 2.047 41.073 39.000 0.044 0.000 1.179 31 F HN 0.282 nan 8.300 nan 0.000 0.443 32 L N 3.074 124.423 121.223 0.210 0.000 2.283 32 L HA 0.682 5.022 4.340 -0.001 0.000 0.281 32 L C 0.345 177.317 176.870 0.170 0.000 1.033 32 L CA 0.352 55.279 54.840 0.145 0.000 0.848 32 L CB 0.752 42.877 42.059 0.111 0.000 1.226 32 L HN 0.750 nan 8.230 nan 0.000 0.429 33 G N 1.841 110.720 108.800 0.132 0.000 2.945 33 G HA2 0.201 4.160 3.960 -0.001 0.000 0.225 33 G HA3 0.201 4.160 3.960 -0.001 0.000 0.225 33 G C 0.270 175.213 174.900 0.072 0.000 1.046 33 G CA 0.654 45.831 45.100 0.129 0.000 0.842 33 G HN 0.658 nan 8.290 nan 0.000 0.543 34 S N -0.455 115.273 115.700 0.047 0.000 2.855 34 S HA 0.535 5.005 4.470 -0.001 0.000 0.308 34 S C -0.631 173.992 174.600 0.038 0.000 1.077 34 S CA -0.702 57.518 58.200 0.034 0.000 0.896 34 S CB 1.345 64.554 63.200 0.015 0.000 1.339 34 S HN 0.105 nan 8.310 nan 0.000 0.602 35 E N 1.080 121.297 120.200 0.029 0.000 2.324 35 E HA 0.306 4.655 4.350 -0.001 0.000 0.271 35 E C -0.647 175.974 176.600 0.034 0.000 1.028 35 E CA -0.454 55.965 56.400 0.032 0.000 0.890 35 E CB 0.670 30.384 29.700 0.024 0.000 1.004 35 E HN 0.389 nan 8.360 nan 0.000 0.431 36 V N 5.205 125.145 119.914 0.044 0.000 2.557 36 V HA -0.041 4.079 4.120 -0.001 0.000 0.301 36 V C 0.440 176.556 176.094 0.037 0.000 1.026 36 V CA 0.300 62.627 62.300 0.046 0.000 1.137 36 V CB -0.695 31.162 31.823 0.058 0.000 0.917 36 V HN 0.813 nan 8.190 nan 0.000 0.484 37 N N 2.128 120.848 118.700 0.032 0.000 3.043 37 N HA 0.124 4.864 4.740 -0.001 0.000 0.243 37 N C -0.053 175.472 175.510 0.024 0.000 1.347 37 N CA -0.613 52.453 53.050 0.026 0.000 0.896 37 N CB 1.340 39.839 38.487 0.020 0.000 1.501 37 N HN 0.265 nan 8.380 nan 0.000 0.504 38 D N 0.679 121.092 120.400 0.022 0.000 2.204 38 D HA -0.239 4.400 4.640 -0.001 0.000 0.189 38 D C 1.224 177.535 176.300 0.019 0.000 1.006 38 D CA 1.759 55.771 54.000 0.021 0.000 0.855 38 D CB 0.078 40.889 40.800 0.017 0.000 0.946 38 D HN 0.637 nan 8.370 nan 0.000 0.448 39 E N -0.079 120.130 120.200 0.015 0.000 2.038 39 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 39 E C 2.419 179.027 176.600 0.012 0.000 1.000 39 E CA 0.603 57.010 56.400 0.012 0.000 0.803 39 E CB -0.260 29.445 29.700 0.008 0.000 0.750 39 E HN 0.240 nan 8.360 nan 0.000 0.448 40 I N 0.925 121.503 120.570 0.013 0.000 2.226 40 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 40 I C 2.383 178.514 176.117 0.023 0.000 1.100 40 I CA 1.296 62.604 61.300 0.013 0.000 1.374 40 I CB -0.374 37.634 38.000 0.013 0.000 1.057 40 I HN 0.056 nan 8.210 nan 0.000 0.413 41 A N 0.413 123.251 122.820 0.030 0.000 1.858 41 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 41 A C 2.150 179.754 177.584 0.033 0.000 1.190 41 A CA 2.019 54.080 52.037 0.039 0.000 0.617 41 A CB -0.834 18.192 19.000 0.043 0.000 0.827 41 A HN 0.441 nan 8.150 nan 0.000 0.443 42 N N -0.316 118.400 118.700 0.026 0.000 2.061 42 N HA -0.197 4.543 4.740 -0.001 0.000 0.193 42 N C 1.867 177.389 175.510 0.021 0.000 1.030 42 N CA 1.509 54.572 53.050 0.023 0.000 0.856 42 N CB -0.520 37.978 38.487 0.018 0.000 1.023 42 N HN 0.478 nan 8.380 nan 0.000 0.424 43 R N 0.356 120.867 120.500 0.017 0.000 2.091 43 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 43 R C 1.934 178.246 176.300 0.020 0.000 1.136 43 R CA 0.830 56.938 56.100 0.014 0.000 0.959 43 R CB -0.400 29.903 30.300 0.004 0.000 0.856 43 R HN 0.138 nan 8.270 nan 0.000 0.437 44 L N 0.591 121.830 121.223 0.026 0.000 2.056 44 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 44 L C 2.295 179.187 176.870 0.036 0.000 1.078 44 L CA 1.477 56.339 54.840 0.035 0.000 0.749 44 L CB -0.992 41.094 42.059 0.045 0.000 0.901 44 L HN 0.245 nan 8.230 nan 0.000 0.433 45 C N -0.750 118.570 119.300 0.034 0.000 2.413 45 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 45 C C 2.941 177.945 174.990 0.023 0.000 1.228 45 C CA 0.730 59.765 59.018 0.028 0.000 1.731 45 C CB -1.545 26.212 27.740 0.028 0.000 2.042 45 C HN 0.689 nan 8.230 nan 0.000 0.468 46 A N 0.418 123.251 122.820 0.023 0.000 1.881 46 A HA -0.350 3.969 4.320 -0.001 0.000 0.219 46 A C 2.018 179.617 177.584 0.025 0.000 1.215 46 A CA 2.464 54.514 52.037 0.021 0.000 0.648 46 A CB -0.956 18.056 19.000 0.020 0.000 0.832 46 A HN 0.787 nan 8.150 nan 0.000 0.455 47 Q N -0.710 119.108 119.800 0.030 0.000 2.112 47 Q HA -0.176 4.164 4.340 -0.001 0.000 0.206 47 Q C 2.117 178.137 176.000 0.034 0.000 0.987 47 Q CA 1.779 57.605 55.803 0.038 0.000 0.858 47 Q CB -0.425 28.342 28.738 0.049 0.000 0.905 47 Q HN 0.789 nan 8.270 nan 0.000 0.420 48 I N 0.501 121.088 120.570 0.029 0.000 2.142 48 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 48 I C 2.223 178.349 176.117 0.015 0.000 1.078 48 I CA 1.132 62.445 61.300 0.021 0.000 1.343 48 I CB -0.360 37.650 38.000 0.016 0.000 1.046 48 I HN 0.187 nan 8.210 nan 0.000 0.405 49 L N -0.039 121.192 121.223 0.014 0.000 2.013 49 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 49 L C 2.613 179.492 176.870 0.014 0.000 1.073 49 L CA 1.190 56.036 54.840 0.011 0.000 0.753 49 L CB -0.666 41.399 42.059 0.011 0.000 0.890 49 L HN 0.299 nan 8.230 nan 0.000 0.432 50 L N -0.127 121.107 121.223 0.019 0.000 1.970 50 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 50 L C 2.416 179.299 176.870 0.022 0.000 1.071 50 L CA 1.770 56.623 54.840 0.021 0.000 0.751 50 L CB -0.479 41.596 42.059 0.027 0.000 0.889 50 L HN 0.070 nan 8.230 nan 0.000 0.432 51 L N -0.509 120.729 121.223 0.026 0.000 2.013 51 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 51 L C 2.704 179.585 176.870 0.019 0.000 1.073 51 L CA 1.479 56.334 54.840 0.026 0.000 0.753 51 L CB -1.069 41.009 42.059 0.030 0.000 0.890 51 L HN 0.465 nan 8.230 nan 0.000 0.432 52 A N -0.098 122.731 122.820 0.014 0.000 1.908 52 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 52 A C 2.475 180.064 177.584 0.009 0.000 1.181 52 A CA 1.848 53.891 52.037 0.008 0.000 0.627 52 A CB -0.710 18.291 19.000 0.003 0.000 0.818 52 A HN 0.436 nan 8.150 nan 0.000 0.445 53 A N -0.677 122.149 122.820 0.010 0.000 2.067 53 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 53 A C 1.893 179.483 177.584 0.011 0.000 1.158 53 A CA 1.437 53.480 52.037 0.010 0.000 0.661 53 A CB -0.351 18.655 19.000 0.010 0.000 0.801 53 A HN 0.654 nan 8.150 nan 0.000 0.452 54 E N -1.064 119.145 120.200 0.014 0.000 2.076 54 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 54 E C -0.313 176.295 176.600 0.013 0.000 0.979 54 E CA 0.958 57.367 56.400 0.015 0.000 0.807 54 E CB 0.201 29.913 29.700 0.019 0.000 0.761 54 E HN 0.459 nan 8.360 nan 0.000 0.454 55 D N -1.489 118.920 120.400 0.013 0.000 2.351 55 D HA 0.179 4.818 4.640 -0.001 0.000 0.235 55 D C -0.476 175.830 176.300 0.011 0.000 1.331 55 D CA -0.157 53.851 54.000 0.012 0.000 0.959 55 D CB 0.911 41.719 40.800 0.014 0.000 1.432 55 D HN -0.000 nan 8.370 nan 0.000 0.544 56 A N 2.122 124.947 122.820 0.008 0.000 2.239 56 A HA 0.043 4.362 4.320 -0.001 0.000 0.209 56 A C 1.704 179.291 177.584 0.005 0.000 1.171 56 A CA 1.309 53.350 52.037 0.006 0.000 0.768 56 A CB -0.096 18.906 19.000 0.004 0.000 0.790 56 A HN 0.430 nan 8.150 nan 0.000 0.478 57 S N -1.683 114.022 115.700 0.007 0.000 2.520 57 S HA 0.219 4.688 4.470 -0.001 0.000 0.219 57 S C 0.618 175.224 174.600 0.010 0.000 1.028 57 S CA -0.166 58.038 58.200 0.007 0.000 0.921 57 S CB -0.004 63.200 63.200 0.007 0.000 0.844 57 S HN 0.390 nan 8.310 nan 0.000 0.495 58 K N 1.632 122.039 120.400 0.013 0.000 2.130 58 K HA 0.312 4.631 4.320 -0.001 0.000 0.268 58 K C -1.221 175.391 176.600 0.020 0.000 0.983 58 K CA -0.627 55.670 56.287 0.017 0.000 0.893 58 K CB 0.735 33.246 32.500 0.018 0.000 1.066 58 K HN 0.145 nan 8.250 nan 0.000 0.450 59 D N 2.405 122.820 120.400 0.025 0.000 2.449 59 D HA 0.049 4.688 4.640 -0.001 0.000 0.236 59 D C -0.018 176.302 176.300 0.033 0.000 1.149 59 D CA 0.429 54.448 54.000 0.030 0.000 0.878 59 D CB 0.512 41.337 40.800 0.043 0.000 1.198 59 D HN 0.331 nan 8.370 nan 0.000 0.446 60 I N 1.127 121.715 120.570 0.030 0.000 2.359 60 I HA 0.108 4.277 4.170 -0.001 0.000 0.294 60 I C 0.321 176.461 176.117 0.038 0.000 0.987 60 I CA -0.354 60.965 61.300 0.031 0.000 1.225 60 I CB 1.307 39.320 38.000 0.021 0.000 1.366 60 I HN 0.032 nan 8.210 nan 0.000 0.466 61 S N 6.459 122.179 115.700 0.035 0.000 2.422 61 S HA 0.425 4.895 4.470 -0.001 0.000 0.308 61 S C -0.608 173.951 174.600 -0.068 0.000 1.097 61 S CA -0.452 57.757 58.200 0.014 0.000 1.099 61 S CB 0.824 64.010 63.200 -0.023 0.000 0.976 61 S HN 0.321 nan 8.310 nan 0.000 0.471 62 L N 5.821 127.003 121.223 -0.069 0.000 2.265 62 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 62 L C -1.572 175.193 176.870 -0.174 0.000 1.033 62 L CA -0.380 54.407 54.840 -0.089 0.000 0.814 62 L CB 0.017 42.064 42.059 -0.020 0.000 1.203 62 L HN 0.541 nan 8.230 nan 0.000 0.423 63 Y N 5.768 125.925 120.300 -0.238 0.000 2.326 63 Y HA 0.538 5.087 4.550 -0.001 0.000 0.337 63 Y C 0.019 175.894 175.900 -0.041 0.000 1.023 63 Y CA -0.147 57.831 58.100 -0.203 0.000 1.143 63 Y CB 1.102 39.224 38.460 -0.563 0.000 1.183 63 Y HN 0.450 nan 8.280 nan 0.000 0.485 64 I N 3.858 124.543 120.570 0.192 0.000 2.406 64 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 64 I C -0.417 175.812 176.117 0.186 0.000 0.999 64 I CA -0.443 60.958 61.300 0.168 0.000 1.124 64 I CB 1.485 39.552 38.000 0.112 0.000 1.289 64 I HN 0.656 nan 8.210 nan 0.000 0.441 65 N N 4.671 123.477 118.700 0.177 0.000 2.751 65 N HA 0.267 5.006 4.740 -0.001 0.000 0.238 65 N C -1.680 173.897 175.510 0.111 0.000 1.351 65 N CA -0.020 53.116 53.050 0.143 0.000 0.751 65 N CB 0.973 39.557 38.487 0.161 0.000 1.342 65 N HN 0.602 nan 8.380 nan 0.000 0.540 66 S N 2.460 118.213 115.700 0.089 0.000 2.536 66 S HA 0.517 4.987 4.470 -0.001 0.000 0.271 66 S C -2.608 172.026 174.600 0.055 0.000 1.134 66 S CA -1.037 57.206 58.200 0.073 0.000 0.897 66 S CB 1.818 65.068 63.200 0.083 0.000 1.094 66 S HN 0.278 nan 8.310 nan 0.000 0.473 67 P HA 0.238 nan 4.420 nan 0.000 0.253 67 P C 1.147 178.474 177.300 0.045 0.000 1.281 67 P CA 0.963 64.079 63.100 0.027 0.000 0.792 67 P CB -0.577 31.129 31.700 0.010 0.000 1.193 68 G N -0.270 108.568 108.800 0.063 0.000 2.596 68 G HA2 0.028 3.987 3.960 -0.001 0.000 0.295 68 G HA3 0.028 3.987 3.960 -0.001 0.000 0.295 68 G C 0.358 175.298 174.900 0.065 0.000 1.240 68 G CA 0.141 45.286 45.100 0.076 0.000 0.985 68 G HN 0.713 nan 8.290 nan 0.000 0.555 69 G N -2.150 106.694 108.800 0.073 0.000 2.384 69 G HA2 0.494 4.453 3.960 -0.001 0.000 0.150 69 G HA3 0.494 4.453 3.960 -0.001 0.000 0.150 69 G C 0.355 175.293 174.900 0.063 0.000 1.269 69 G CA 1.031 46.169 45.100 0.064 0.000 1.094 69 G HN 2.445 nan 8.290 nan 0.000 0.467 70 S N -0.074 115.657 115.700 0.050 0.000 2.549 70 S HA 0.311 4.781 4.470 -0.001 0.000 0.286 70 S C 1.607 176.226 174.600 0.032 0.000 1.314 70 S CA 0.453 58.683 58.200 0.050 0.000 1.062 70 S CB 0.681 63.906 63.200 0.042 0.000 0.865 70 S HN 1.314 nan 8.310 nan 0.000 0.498 71 I N 4.256 124.846 120.570 0.033 0.000 2.286 71 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 71 I C 2.283 178.362 176.117 -0.063 0.000 1.104 71 I CA 1.811 63.077 61.300 -0.055 0.000 1.397 71 I CB -0.428 37.522 38.000 -0.084 0.000 1.072 71 I HN 0.913 nan 8.210 nan 0.000 0.417 72 S N 1.575 117.273 115.700 -0.005 0.000 2.370 72 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 72 S C 2.195 176.806 174.600 0.017 0.000 1.033 72 S CA 0.951 59.153 58.200 0.004 0.000 1.011 72 S CB -0.945 62.271 63.200 0.028 0.000 0.852 72 S HN 0.577 nan 8.310 nan 0.000 0.457 73 A N 2.410 125.245 122.820 0.025 0.000 1.841 73 A HA 0.233 4.552 4.320 -0.001 0.000 0.214 73 A C 2.514 180.128 177.584 0.050 0.000 1.195 73 A CA 1.541 53.601 52.037 0.037 0.000 0.611 73 A CB -1.881 17.142 19.000 0.037 0.000 0.835 73 A HN 0.630 nan 8.150 nan 0.000 0.443 74 G N -0.955 107.868 108.800 0.038 0.000 2.545 74 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.222 74 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.222 74 G C 1.449 176.410 174.900 0.101 0.000 1.126 74 G CA 1.874 47.008 45.100 0.056 0.000 0.754 74 G HN 0.400 nan 8.290 nan 0.000 0.583 75 M N 0.638 120.268 119.600 0.050 0.000 2.388 75 M HA 0.421 4.901 4.480 -0.001 0.000 0.265 75 M C 2.623 179.036 176.300 0.188 0.000 1.088 75 M CA 0.818 56.194 55.300 0.126 0.000 1.134 75 M CB -0.213 32.400 32.600 0.022 0.000 1.384 75 M HN 0.229 nan 8.290 nan 0.000 0.447 76 A N -0.153 122.736 122.820 0.115 0.000 1.929 76 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 76 A C 2.130 179.773 177.584 0.099 0.000 1.176 76 A CA 1.271 53.363 52.037 0.091 0.000 0.628 76 A CB -0.803 18.232 19.000 0.059 0.000 0.816 76 A HN 0.474 nan 8.150 nan 0.000 0.444 77 I N -1.762 118.882 120.570 0.123 0.000 2.099 77 I HA -0.290 3.880 4.170 -0.001 0.000 0.239 77 I C 2.477 178.688 176.117 0.157 0.000 1.066 77 I CA 2.006 63.380 61.300 0.124 0.000 1.324 77 I CB -0.628 37.453 38.000 0.136 0.000 1.037 77 I HN 0.524 nan 8.210 nan 0.000 0.401 78 Y N 2.263 122.651 120.300 0.147 0.000 2.069 78 Y HA -0.383 4.167 4.550 -0.001 0.000 0.278 78 Y C 2.182 178.163 175.900 0.134 0.000 1.175 78 Y CA 2.101 60.316 58.100 0.191 0.000 1.134 78 Y CB -0.608 38.079 38.460 0.378 0.000 0.965 78 Y HN 0.219 nan 8.280 nan 0.000 0.498 79 D N -0.895 119.473 120.400 -0.055 0.000 2.149 79 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 79 D C 2.143 178.361 176.300 -0.137 0.000 0.990 79 D CA 2.005 55.918 54.000 -0.145 0.000 0.839 79 D CB -0.395 40.414 40.800 0.015 0.000 0.948 79 D HN 0.456 nan 8.370 nan 0.000 0.460 80 T N 0.163 114.678 114.554 -0.064 0.000 2.857 80 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 80 T C 2.105 176.760 174.700 -0.075 0.000 1.048 80 T CA 0.708 62.779 62.100 -0.047 0.000 1.139 80 T CB -0.067 68.798 68.868 -0.006 0.000 0.874 80 T HN 0.146 nan 8.240 nan 0.000 0.455 81 M N 0.700 120.239 119.600 -0.102 0.000 2.086 81 M HA -0.103 4.376 4.480 -0.001 0.000 0.261 81 M C 2.463 178.666 176.300 -0.161 0.000 1.067 81 M CA 1.381 56.615 55.300 -0.111 0.000 1.116 81 M CB -0.686 31.862 32.600 -0.086 0.000 1.348 81 M HN 0.078 nan 8.290 nan 0.000 0.407 82 V N 0.500 120.237 119.914 -0.294 0.000 2.287 82 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 82 V C 2.342 178.362 176.094 -0.123 0.000 1.053 82 V CA 1.656 63.815 62.300 -0.235 0.000 1.027 82 V CB -0.849 30.775 31.823 -0.332 0.000 0.646 82 V HN 0.409 nan 8.190 nan 0.000 0.447 83 L N 1.241 122.399 121.223 -0.110 0.000 1.990 83 L HA 0.011 4.350 4.340 -0.001 0.000 0.213 83 L C 1.620 178.463 176.870 -0.044 0.000 1.072 83 L CA 1.725 56.529 54.840 -0.060 0.000 0.755 83 L CB -1.123 40.908 42.059 -0.045 0.000 0.889 83 L HN 0.268 nan 8.230 nan 0.000 0.432 84 A N 0.835 123.628 122.820 -0.045 0.000 2.553 84 A HA 0.147 4.466 4.320 -0.001 0.000 0.258 84 A C -1.196 176.372 177.584 -0.027 0.000 1.069 84 A CA -0.275 51.745 52.037 -0.028 0.000 0.767 84 A CB -0.773 18.212 19.000 -0.025 0.000 0.997 84 A HN 0.480 nan 8.150 nan 0.000 0.512 85 P HA -0.087 nan 4.420 nan 0.000 0.218 85 P C 0.762 178.056 177.300 -0.010 0.000 1.149 85 P CA 1.133 64.225 63.100 -0.013 0.000 0.817 85 P CB -0.719 30.977 31.700 -0.007 0.000 0.785 86 C N 0.080 119.376 119.300 -0.007 0.000 2.595 86 C HA 0.392 4.852 4.460 -0.001 0.000 0.384 86 C C 0.499 175.485 174.990 -0.008 0.000 1.289 86 C CA -1.357 57.660 59.018 -0.003 0.000 2.372 86 C CB -0.635 27.108 27.740 0.004 0.000 2.593 86 C HN 0.083 nan 8.230 nan 0.000 0.639 87 D N 0.962 121.360 120.400 -0.004 0.000 2.414 87 D HA 0.341 4.981 4.640 -0.001 0.000 0.242 87 D C 0.037 176.334 176.300 -0.005 0.000 1.129 87 D CA 0.338 54.333 54.000 -0.008 0.000 0.885 87 D CB 0.486 41.286 40.800 -0.000 0.000 1.198 87 D HN 0.471 nan 8.370 nan 0.000 0.437 88 I N 1.712 122.271 120.570 -0.019 0.000 2.411 88 I HA 0.356 4.525 4.170 -0.001 0.000 0.284 88 I C 0.056 176.157 176.117 -0.028 0.000 1.012 88 I CA -0.835 60.455 61.300 -0.016 0.000 1.119 88 I CB 1.274 39.257 38.000 -0.029 0.000 1.261 88 I HN 0.233 nan 8.210 nan 0.000 0.448 89 A N 5.032 127.858 122.820 0.009 0.000 2.331 89 A HA 0.702 5.022 4.320 -0.001 0.000 0.283 89 A C 0.342 177.903 177.584 -0.039 0.000 1.142 89 A CA -0.287 51.749 52.037 -0.001 0.000 0.812 89 A CB 0.483 19.564 19.000 0.135 0.000 1.074 89 A HN 0.743 nan 8.150 nan 0.000 0.497 90 T N -0.293 114.160 114.554 -0.169 0.000 2.829 90 T HA 0.674 5.024 4.350 -0.001 0.000 0.280 90 T C -1.053 173.498 174.700 -0.248 0.000 0.999 90 T CA -0.395 61.625 62.100 -0.134 0.000 0.983 90 T CB 0.781 69.576 68.868 -0.121 0.000 0.968 90 T HN 0.374 nan 8.240 nan 0.000 0.446 91 Y N 0.667 120.862 120.300 -0.175 0.000 2.361 91 Y HA 0.629 5.178 4.550 -0.001 0.000 0.337 91 Y C 0.258 176.171 175.900 0.022 0.000 0.965 91 Y CA -1.447 56.602 58.100 -0.086 0.000 1.091 91 Y CB 1.754 40.028 38.460 -0.310 0.000 1.182 91 Y HN 1.024 nan 8.280 nan 0.000 0.450 92 A N 4.523 127.457 122.820 0.191 0.000 2.310 92 A HA 0.433 4.753 4.320 -0.001 0.000 0.300 92 A C 0.493 178.207 177.584 0.217 0.000 1.269 92 A CA -0.308 51.826 52.037 0.162 0.000 0.909 92 A CB 0.338 19.400 19.000 0.103 0.000 1.144 92 A HN 1.106 nan 8.150 nan 0.000 0.540 93 M N 2.598 122.332 119.600 0.223 0.000 2.751 93 M HA 0.216 4.696 4.480 -0.001 0.000 0.252 93 M C 1.628 178.032 176.300 0.173 0.000 1.264 93 M CA 1.924 57.362 55.300 0.231 0.000 1.237 93 M CB 0.300 33.061 32.600 0.267 0.000 1.242 93 M HN 0.749 nan 8.290 nan 0.000 0.525 94 G N -0.237 108.652 108.800 0.147 0.000 2.710 94 G HA2 0.254 4.213 3.960 -0.001 0.000 0.215 94 G HA3 0.254 4.213 3.960 -0.001 0.000 0.215 94 G C 0.126 175.082 174.900 0.093 0.000 1.345 94 G CA -0.285 44.882 45.100 0.112 0.000 0.812 94 G HN 0.325 nan 8.290 nan 0.000 0.606 95 M N 1.207 120.854 119.600 0.079 0.000 2.326 95 M HA 0.704 5.184 4.480 -0.001 0.000 0.306 95 M C -1.895 174.442 176.300 0.062 0.000 1.054 95 M CA -0.855 54.479 55.300 0.056 0.000 0.922 95 M CB 2.350 34.966 32.600 0.027 0.000 1.632 95 M HN 0.213 nan 8.290 nan 0.000 0.436 96 A N 4.194 127.042 122.820 0.046 0.000 2.536 96 A HA 0.812 5.131 4.320 -0.001 0.000 0.329 96 A C -0.901 176.690 177.584 0.011 0.000 1.321 96 A CA -0.443 51.611 52.037 0.029 0.000 0.804 96 A CB 0.231 19.232 19.000 0.001 0.000 1.126 96 A HN 0.926 nan 8.150 nan 0.000 0.480 97 A N 2.125 124.968 122.820 0.039 0.000 2.350 97 A HA 0.843 5.163 4.320 -0.001 0.000 0.324 97 A C 0.975 178.614 177.584 0.091 0.000 1.118 97 A CA 0.305 52.374 52.037 0.052 0.000 0.783 97 A CB 0.446 19.466 19.000 0.034 0.000 1.236 97 A HN 2.533 nan 8.150 nan 0.000 0.457 98 S N 1.992 117.773 115.700 0.135 0.000 4.150 98 S HA -0.367 4.103 4.470 -0.001 0.000 0.541 98 S C 1.438 176.145 174.600 0.179 0.000 1.860 98 S CA 1.971 60.282 58.200 0.185 0.000 4.226 98 S CB -1.387 61.941 63.200 0.214 0.000 0.445 98 S HN 1.018 nan 8.310 nan 0.000 0.470 99 M N 2.797 122.481 119.600 0.139 0.000 2.213 99 M HA 0.062 4.541 4.480 -0.001 0.000 0.263 99 M C 2.603 179.024 176.300 0.201 0.000 1.062 99 M CA 1.970 57.359 55.300 0.147 0.000 1.105 99 M CB -2.503 30.141 32.600 0.072 0.000 1.385 99 M HN 0.831 nan 8.290 nan 0.000 0.417 100 G N -0.150 108.735 108.800 0.141 0.000 2.446 100 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 100 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 100 G C 1.456 176.419 174.900 0.104 0.000 1.168 100 G CA 0.969 46.138 45.100 0.116 0.000 0.771 100 G HN 0.497 nan 8.290 nan 0.000 0.551 101 E N 0.181 120.432 120.200 0.086 0.000 2.118 101 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 101 E C 2.109 178.784 176.600 0.125 0.000 0.992 101 E CA 0.956 57.362 56.400 0.010 0.000 0.804 101 E CB -0.388 29.271 29.700 -0.068 0.000 0.741 101 E HN 0.419 nan 8.360 nan 0.000 0.458 102 F N 1.078 121.080 119.950 0.086 0.000 2.084 102 F HA -0.096 4.431 4.527 -0.001 0.000 0.296 102 F C 2.340 178.193 175.800 0.089 0.000 1.111 102 F CA 1.192 59.284 58.000 0.154 0.000 1.224 102 F CB -0.275 38.814 39.000 0.149 0.000 0.991 102 F HN -0.046 nan 8.300 nan 0.000 0.471 103 L N -0.055 121.346 121.223 0.296 0.000 2.079 103 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 103 L C 2.450 179.303 176.870 -0.029 0.000 1.081 103 L CA 1.184 56.112 54.840 0.146 0.000 0.752 103 L CB -0.862 41.315 42.059 0.196 0.000 0.896 103 L HN 0.338 nan 8.230 nan 0.000 0.433 104 L N 0.338 121.555 121.223 -0.011 0.000 2.017 104 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 104 L C 2.569 179.354 176.870 -0.143 0.000 1.073 104 L CA 2.059 56.862 54.840 -0.061 0.000 0.745 104 L CB -0.611 41.429 42.059 -0.033 0.000 0.894 104 L HN 0.119 nan 8.230 nan 0.000 0.432 105 A N -0.670 122.068 122.820 -0.136 0.000 2.121 105 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 105 A C 2.220 179.395 177.584 -0.682 0.000 1.154 105 A CA 1.200 53.125 52.037 -0.187 0.000 0.679 105 A CB -0.933 18.131 19.000 0.107 0.000 0.795 105 A HN 0.579 nan 8.150 nan 0.000 0.458 106 A N -0.293 121.992 122.820 -0.892 0.000 2.251 106 A HA 0.469 4.789 4.320 -0.001 0.000 0.209 106 A C 1.348 178.573 177.584 -0.598 0.000 1.187 106 A CA 0.521 51.752 52.037 -1.344 0.000 0.823 106 A CB -0.814 17.671 19.000 -0.858 0.000 0.846 106 A HN 0.645 nan 8.150 nan 0.000 0.486 107 G N -0.403 108.159 108.800 -0.397 0.000 2.594 107 G HA2 0.360 4.320 3.960 -0.001 0.000 0.243 107 G HA3 0.360 4.320 3.960 -0.001 0.000 0.243 107 G C 0.117 174.880 174.900 -0.229 0.000 1.229 107 G CA 0.009 44.963 45.100 -0.244 0.000 0.843 107 G HN 0.166 nan 8.290 nan 0.000 0.578 108 T N 1.251 115.714 114.554 -0.151 0.000 2.750 108 T HA -0.015 4.334 4.350 -0.001 0.000 0.277 108 T C 0.888 175.504 174.700 -0.140 0.000 0.996 108 T CA 0.583 62.613 62.100 -0.115 0.000 1.195 108 T CB 0.112 68.937 68.868 -0.071 0.000 0.963 108 T HN 0.517 nan 8.240 nan 0.000 0.516 109 K N 2.403 122.728 120.400 -0.124 0.000 2.491 109 K HA 0.223 4.543 4.320 -0.001 0.000 0.279 109 K C 1.362 177.888 176.600 -0.122 0.000 1.026 109 K CA 1.143 57.350 56.287 -0.132 0.000 1.070 109 K CB -0.321 32.126 32.500 -0.090 0.000 0.887 109 K HN 0.846 nan 8.250 nan 0.000 0.481 110 G N 3.683 112.382 108.800 -0.170 0.000 2.238 110 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G C 0.243 175.050 174.900 -0.154 0.000 0.996 110 G CA 0.140 45.167 45.100 -0.122 0.000 0.632 110 G HN 0.604 nan 8.290 nan 0.000 0.503 111 K N 0.362 120.600 120.400 -0.270 0.000 2.826 111 K HA 0.270 4.589 4.320 -0.001 0.000 0.206 111 K C 0.298 176.528 176.600 -0.617 0.000 1.116 111 K CA -0.437 55.612 56.287 -0.397 0.000 1.045 111 K CB 0.829 33.287 32.500 -0.071 0.000 0.758 111 K HN 0.222 nan 8.250 nan 0.000 0.465 112 R N 0.758 120.864 120.500 -0.657 0.000 2.265 112 R HA 0.342 4.681 4.340 -0.001 0.000 0.319 112 R C -0.977 174.894 176.300 -0.715 0.000 1.006 112 R CA -0.405 55.369 56.100 -0.544 0.000 0.880 112 R CB 0.680 30.779 30.300 -0.335 0.000 1.077 112 R HN 0.013 nan 8.270 nan 0.000 0.454 113 Y N 0.361 120.452 120.300 -0.348 0.000 2.446 113 Y HA 0.583 5.133 4.550 -0.001 0.000 0.345 113 Y C 0.018 175.867 175.900 -0.085 0.000 0.984 113 Y CA -1.077 56.883 58.100 -0.232 0.000 1.058 113 Y CB 2.200 40.423 38.460 -0.396 0.000 1.220 113 Y HN 0.593 nan 8.280 nan 0.000 0.455 114 A N 3.677 126.592 122.820 0.159 0.000 2.330 114 A HA 0.765 5.085 4.320 -0.001 0.000 0.327 114 A C -1.023 176.670 177.584 0.183 0.000 1.155 114 A CA -0.733 51.394 52.037 0.151 0.000 0.803 114 A CB 0.637 19.699 19.000 0.104 0.000 1.208 114 A HN 0.802 nan 8.150 nan 0.000 0.477 115 L N 2.740 124.076 121.223 0.189 0.000 2.399 115 L HA 0.291 4.631 4.340 -0.001 0.000 0.266 115 L C -1.422 175.510 176.870 0.103 0.000 1.114 115 L CA -1.824 53.119 54.840 0.171 0.000 0.804 115 L CB 1.337 43.518 42.059 0.203 0.000 1.146 115 L HN 0.518 nan 8.230 nan 0.000 0.451 116 P HA -0.109 nan 4.420 nan 0.000 0.225 116 P C 0.395 177.505 177.300 -0.317 0.000 1.148 116 P CA 1.404 64.414 63.100 -0.151 0.000 0.779 116 P CB 0.136 31.692 31.700 -0.241 0.000 0.780 117 H N -2.032 117.104 119.070 0.111 0.000 2.592 117 H HA 0.472 5.028 4.556 -0.001 0.000 0.279 117 H C 0.591 175.989 175.328 0.117 0.000 1.089 117 H CA -0.453 55.660 56.048 0.109 0.000 1.150 117 H CB 0.027 29.840 29.762 0.086 0.000 1.575 117 H HN 0.026 nan 8.280 nan 0.000 0.547 118 A N 1.450 124.381 122.820 0.186 0.000 2.483 118 A HA 0.355 4.674 4.320 -0.001 0.000 0.238 118 A C 0.199 177.891 177.584 0.180 0.000 1.070 118 A CA -0.061 52.075 52.037 0.165 0.000 0.770 118 A CB 0.260 19.349 19.000 0.148 0.000 1.008 118 A HN 0.471 nan 8.150 nan 0.000 0.497 119 R N 0.612 121.209 120.500 0.163 0.000 2.599 119 R HA 0.565 4.904 4.340 -0.001 0.000 0.295 119 R C -1.663 174.731 176.300 0.157 0.000 0.963 119 R CA -0.632 55.599 56.100 0.218 0.000 0.883 119 R CB 1.684 32.072 30.300 0.148 0.000 1.171 119 R HN 0.537 nan 8.270 nan 0.000 0.450 120 I N 3.850 124.537 120.570 0.195 0.000 2.362 120 I HA 0.289 4.459 4.170 -0.001 0.000 0.289 120 I C -1.004 175.224 176.117 0.184 0.000 0.994 120 I CA -0.493 60.826 61.300 0.032 0.000 1.158 120 I CB 1.455 39.290 38.000 -0.275 0.000 1.315 120 I HN 0.319 nan 8.210 nan 0.000 0.451 121 L N 6.763 128.048 121.223 0.103 0.000 2.346 121 L HA 0.617 4.956 4.340 -0.001 0.000 0.276 121 L C -0.215 176.741 176.870 0.144 0.000 1.006 121 L CA -0.398 54.544 54.840 0.170 0.000 0.817 121 L CB 1.396 43.522 42.059 0.112 0.000 1.272 121 L HN 0.438 nan 8.230 nan 0.000 0.421 122 M N 2.551 122.287 119.600 0.227 0.000 2.363 122 M HA 0.473 4.952 4.480 -0.001 0.000 0.343 122 M C -0.985 175.496 176.300 0.302 0.000 1.165 122 M CA -0.467 54.988 55.300 0.258 0.000 1.046 122 M CB 1.576 34.363 32.600 0.311 0.000 1.648 122 M HN 0.545 nan 8.290 nan 0.000 0.452 123 H N 1.119 120.297 119.070 0.180 0.000 2.894 123 H HA 0.273 4.829 4.556 -0.001 0.000 0.367 123 H C -1.245 174.209 175.328 0.210 0.000 1.144 123 H CA -0.508 55.636 56.048 0.161 0.000 1.180 123 H CB 1.594 31.428 29.762 0.120 0.000 1.758 123 H HN 0.488 nan 8.280 nan 0.000 0.541 124 Q N 5.367 124.978 119.800 -0.316 0.000 2.263 124 Q HA 0.156 4.496 4.340 -0.001 0.000 0.270 124 Q C -2.054 173.731 176.000 -0.359 0.000 1.104 124 Q CA -1.366 54.327 55.803 -0.184 0.000 0.909 124 Q CB 0.890 29.557 28.738 -0.118 0.000 1.214 124 Q HN 0.559 nan 8.270 nan 0.000 0.400 137 A N 1.285 124.105 122.820 0.001 0.000 1.972 137 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 137 A C 2.044 179.636 177.584 0.013 0.000 1.169 137 A CA 2.248 54.288 52.037 0.006 0.000 0.635 137 A CB -0.881 18.122 19.000 0.006 0.000 0.810 137 A HN 0.509 nan 8.150 nan 0.000 0.446 138 I N -0.511 120.065 120.570 0.011 0.000 2.361 138 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 138 I C 2.565 178.696 176.117 0.023 0.000 1.133 138 I CA 1.656 62.965 61.300 0.015 0.000 1.413 138 I CB -0.312 37.694 38.000 0.011 0.000 1.073 138 I HN 0.417 nan 8.210 nan 0.000 0.424 139 Q N -0.164 119.647 119.800 0.018 0.000 2.079 139 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 139 Q C 2.336 178.371 176.000 0.058 0.000 0.974 139 Q CA 1.895 57.713 55.803 0.025 0.000 0.840 139 Q CB -0.209 28.525 28.738 -0.007 0.000 0.898 139 Q HN 0.580 nan 8.270 nan 0.000 0.430 140 A N 0.338 123.185 122.820 0.045 0.000 1.873 140 A HA -0.241 4.078 4.320 -0.001 0.000 0.215 140 A C 1.847 179.493 177.584 0.103 0.000 1.186 140 A CA 1.587 53.672 52.037 0.079 0.000 0.616 140 A CB -0.628 18.398 19.000 0.043 0.000 0.823 140 A HN 0.464 nan 8.150 nan 0.000 0.442 141 E N -0.415 119.820 120.200 0.059 0.000 2.035 141 E HA -0.297 4.052 4.350 -0.001 0.000 0.204 141 E C 2.297 178.923 176.600 0.043 0.000 1.025 141 E CA 1.951 58.375 56.400 0.040 0.000 0.835 141 E CB -0.202 29.513 29.700 0.025 0.000 0.764 141 E HN 0.734 nan 8.360 nan 0.000 0.457 142 Q N -0.826 119.007 119.800 0.054 0.000 2.181 142 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 142 Q C 1.995 178.029 176.000 0.056 0.000 0.980 142 Q CA 1.392 57.222 55.803 0.046 0.000 0.862 142 Q CB -0.171 28.599 28.738 0.054 0.000 0.905 142 Q HN 0.305 nan 8.270 nan 0.000 0.429 143 F N 0.692 120.614 119.950 -0.047 0.000 2.187 143 F HA -0.008 4.518 4.527 -0.001 0.000 0.295 143 F C 2.151 177.900 175.800 -0.085 0.000 1.091 143 F CA 0.983 58.943 58.000 -0.066 0.000 1.308 143 F CB -0.402 38.562 39.000 -0.061 0.000 1.030 143 F HN -0.020 nan 8.300 nan 0.000 0.487 144 A N -0.012 122.784 122.820 -0.041 0.000 1.948 144 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 144 A C 2.284 179.742 177.584 -0.210 0.000 1.177 144 A CA 2.260 54.218 52.037 -0.131 0.000 0.636 144 A CB -1.428 17.564 19.000 -0.013 0.000 0.815 144 A HN 0.288 nan 8.150 nan 0.000 0.449 145 V N -0.426 119.396 119.914 -0.153 0.000 2.244 145 V HA -0.236 3.883 4.120 -0.001 0.000 0.244 145 V C 2.358 178.332 176.094 -0.201 0.000 1.042 145 V CA 2.066 64.285 62.300 -0.134 0.000 1.006 145 V CB -0.708 31.070 31.823 -0.075 0.000 0.641 145 V HN 0.508 nan 8.190 nan 0.000 0.446 146 I N 0.050 120.469 120.570 -0.251 0.000 2.361 146 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 146 I C 2.392 178.243 176.117 -0.444 0.000 1.133 146 I CA 1.626 62.751 61.300 -0.291 0.000 1.413 146 I CB -0.535 37.321 38.000 -0.239 0.000 1.073 146 I HN 0.273 nan 8.210 nan 0.000 0.424 147 K N 0.985 120.987 120.400 -0.662 0.000 2.002 147 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 147 K C 2.296 178.495 176.600 -0.668 0.000 1.048 147 K CA 1.634 57.428 56.287 -0.821 0.000 0.930 147 K CB -0.155 31.753 32.500 -0.988 0.000 0.714 147 K HN 0.106 nan 8.250 nan 0.000 0.438 148 K N 0.565 120.720 120.400 -0.408 0.000 2.032 148 K HA -0.255 4.065 4.320 -0.001 0.000 0.209 148 K C 2.098 178.623 176.600 -0.126 0.000 1.048 148 K CA 2.078 58.254 56.287 -0.185 0.000 0.927 148 K CB -0.121 32.314 32.500 -0.108 0.000 0.712 148 K HN 0.131 nan 8.250 nan 0.000 0.441 149 E N 0.696 120.800 120.200 -0.160 0.000 2.110 149 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 149 E C 1.887 178.427 176.600 -0.101 0.000 0.988 149 E CA 1.474 57.810 56.400 -0.107 0.000 0.804 149 E CB -0.144 29.494 29.700 -0.104 0.000 0.745 149 E HN 0.313 nan 8.360 nan 0.000 0.458 150 M N -0.647 118.830 119.600 -0.206 0.000 2.200 150 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 150 M C 1.180 177.545 176.300 0.110 0.000 1.066 150 M CA 1.134 56.320 55.300 -0.191 0.000 1.127 150 M CB -0.267 32.038 32.600 -0.491 0.000 1.379 150 M HN 0.126 nan 8.290 nan 0.000 0.420 151 F N 0.778 120.704 119.950 -0.039 0.000 2.134 151 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 151 F C 2.726 178.506 175.800 -0.034 0.000 1.097 151 F CA 1.296 59.296 58.000 -0.001 0.000 1.264 151 F CB -1.389 37.599 39.000 -0.021 0.000 1.001 151 F HN 0.264 nan 8.300 nan 0.000 0.479 152 R N 0.052 120.626 120.500 0.124 0.000 2.080 152 R HA -0.202 4.137 4.340 -0.001 0.000 0.236 152 R C 2.182 178.402 176.300 -0.133 0.000 1.137 152 R CA 1.418 57.514 56.100 -0.007 0.000 0.943 152 R CB -0.590 29.693 30.300 -0.030 0.000 0.846 152 R HN 0.141 nan 8.270 nan 0.000 0.431 153 L N 1.657 122.768 121.223 -0.187 0.000 2.079 153 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 153 L C 2.070 178.384 176.870 -0.927 0.000 1.081 153 L CA 1.638 56.111 54.840 -0.611 0.000 0.752 153 L CB -1.198 40.591 42.059 -0.450 0.000 0.896 153 L HN 0.274 nan 8.230 nan 0.000 0.433 154 N N -0.555 118.011 118.700 -0.225 0.000 2.244 154 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 154 N C 1.760 177.239 175.510 -0.052 0.000 1.016 154 N CA 1.186 54.237 53.050 0.002 0.000 0.866 154 N CB 0.156 38.861 38.487 0.362 0.000 0.980 154 N HN 0.352 nan 8.380 nan 0.000 0.430 155 A N 0.841 123.605 122.820 -0.093 0.000 1.873 155 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 155 A C 2.130 179.615 177.584 -0.165 0.000 1.186 155 A CA 1.700 53.666 52.037 -0.118 0.000 0.616 155 A CB -0.716 18.227 19.000 -0.095 0.000 0.823 155 A HN 0.512 nan 8.150 nan 0.000 0.442 156 E N -1.218 118.839 120.200 -0.238 0.000 2.085 156 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 156 E C 1.643 178.184 176.600 -0.099 0.000 0.994 156 E CA 1.402 57.678 56.400 -0.207 0.000 0.801 156 E CB -0.256 29.284 29.700 -0.266 0.000 0.743 156 E HN 0.513 nan 8.360 nan 0.000 0.453 157 F N 0.854 120.723 119.950 -0.134 0.000 2.186 157 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 157 F C 2.694 178.391 175.800 -0.172 0.000 1.090 157 F CA 1.706 59.611 58.000 -0.158 0.000 1.307 157 F CB -0.968 37.908 39.000 -0.207 0.000 1.019 157 F HN 0.198 nan 8.300 nan 0.000 0.489 158 T N -4.160 110.383 114.554 -0.018 0.000 3.040 158 T HA 0.407 4.756 4.350 -0.001 0.000 0.250 158 T C 1.769 176.307 174.700 -0.268 0.000 1.058 158 T CA 0.484 62.459 62.100 -0.209 0.000 0.988 158 T CB 0.082 68.727 68.868 -0.371 0.000 0.993 158 T HN 0.406 nan 8.240 nan 0.000 0.519 159 G N 1.542 110.227 108.800 -0.191 0.000 2.175 159 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.265 159 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.265 159 G C 0.055 174.808 174.900 -0.245 0.000 0.979 159 G CA 0.233 45.217 45.100 -0.193 0.000 0.663 159 G HN 0.621 nan 8.290 nan 0.000 0.533 160 Q N 0.165 119.774 119.800 -0.320 0.000 2.256 160 Q HA 0.444 4.783 4.340 -0.001 0.000 0.232 160 Q C -2.302 173.577 176.000 -0.202 0.000 0.965 160 Q CA -1.580 54.022 55.803 -0.335 0.000 0.908 160 Q CB 0.659 29.077 28.738 -0.534 0.000 1.209 160 Q HN 0.240 nan 8.270 nan 0.000 0.489 161 P HA 0.145 nan 4.420 nan 0.000 0.275 161 P C 0.764 178.003 177.300 -0.102 0.000 1.228 161 P CA -0.185 62.847 63.100 -0.113 0.000 0.786 161 P CB 0.658 32.302 31.700 -0.093 0.000 0.927 162 I N 2.290 122.810 120.570 -0.082 0.000 2.194 162 I HA -0.285 3.884 4.170 -0.001 0.000 0.246 162 I C 1.748 177.797 176.117 -0.114 0.000 1.093 162 I CA 1.792 63.045 61.300 -0.079 0.000 1.355 162 I CB -0.035 37.946 38.000 -0.031 0.000 1.046 162 I HN 0.412 nan 8.210 nan 0.000 0.413 163 E N 1.148 121.298 120.200 -0.083 0.000 2.274 163 E HA -0.300 4.049 4.350 -0.001 0.000 0.194 163 E C 2.118 178.670 176.600 -0.080 0.000 0.996 163 E CA 0.941 57.293 56.400 -0.080 0.000 0.840 163 E CB -0.600 29.072 29.700 -0.047 0.000 0.772 163 E HN 0.603 nan 8.360 nan 0.000 0.491 164 R N 0.576 121.035 120.500 -0.069 0.000 2.119 164 R HA -0.018 4.322 4.340 -0.001 0.000 0.222 164 R C 2.218 178.516 176.300 -0.004 0.000 1.088 164 R CA 0.598 56.682 56.100 -0.027 0.000 0.984 164 R CB -0.033 30.250 30.300 -0.029 0.000 0.884 164 R HN 0.026 nan 8.270 nan 0.000 0.447 165 I N 1.737 122.262 120.570 -0.074 0.000 2.208 165 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 165 I C 2.012 177.924 176.117 -0.342 0.000 1.097 165 I CA 1.619 62.847 61.300 -0.120 0.000 1.363 165 I CB -1.124 36.773 38.000 -0.170 0.000 1.051 165 I HN 0.336 nan 8.210 nan 0.000 0.413 166 E N 0.589 120.505 120.200 -0.472 0.000 2.072 166 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 166 E C 2.317 178.803 176.600 -0.190 0.000 0.985 166 E CA 1.292 57.376 56.400 -0.527 0.000 0.801 166 E CB -0.029 29.466 29.700 -0.343 0.000 0.750 166 E HN 0.463 nan 8.360 nan 0.000 0.452 167 A N 1.734 124.498 122.820 -0.093 0.000 1.898 167 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 167 A C 1.708 179.301 177.584 0.014 0.000 1.181 167 A CA 1.629 53.654 52.037 -0.020 0.000 0.620 167 A CB -0.358 18.639 19.000 -0.005 0.000 0.819 167 A HN 0.082 nan 8.150 nan 0.000 0.442 168 D N 0.125 120.550 120.400 0.040 0.000 2.092 168 D HA -0.107 4.533 4.640 -0.001 0.000 0.193 168 D C 2.312 178.671 176.300 0.098 0.000 0.994 168 D CA 1.786 55.844 54.000 0.096 0.000 0.828 168 D CB -0.512 40.413 40.800 0.209 0.000 0.963 168 D HN 0.359 nan 8.370 nan 0.000 0.450 169 S N 0.469 116.217 115.700 0.080 0.000 2.383 169 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 169 S C 1.499 176.164 174.600 0.109 0.000 1.030 169 S CA 1.047 59.320 58.200 0.122 0.000 1.002 169 S CB -0.259 63.012 63.200 0.119 0.000 0.829 169 S HN 0.226 nan 8.310 nan 0.000 0.467 170 D N 1.419 121.858 120.400 0.065 0.000 2.133 170 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 170 D C 1.956 178.304 176.300 0.080 0.000 0.997 170 D CA 1.042 55.082 54.000 0.067 0.000 0.840 170 D CB -0.135 40.692 40.800 0.045 0.000 0.947 170 D HN 0.581 nan 8.370 nan 0.000 0.452 171 R N 0.127 120.673 120.500 0.076 0.000 2.388 171 R HA 0.089 4.429 4.340 -0.001 0.000 0.247 171 R C -0.367 175.994 176.300 0.101 0.000 0.931 171 R CA 0.003 56.149 56.100 0.076 0.000 1.082 171 R CB 0.093 30.421 30.300 0.047 0.000 1.135 171 R HN -0.210 nan 8.270 nan 0.000 0.525 172 D N 1.501 121.988 120.400 0.144 0.000 2.699 172 D HA -0.178 4.461 4.640 -0.001 0.000 0.239 172 D C -0.752 175.632 176.300 0.139 0.000 1.136 172 D CA 0.806 54.915 54.000 0.181 0.000 0.668 172 D CB -0.645 40.260 40.800 0.175 0.000 1.060 172 D HN 0.479 nan 8.370 nan 0.000 0.429 173 R N 0.976 121.524 120.500 0.079 0.000 2.484 173 R HA 0.143 4.483 4.340 -0.001 0.000 0.293 173 R C 0.791 177.037 176.300 -0.090 0.000 1.023 173 R CA 0.026 56.071 56.100 -0.092 0.000 1.037 173 R CB 0.418 30.617 30.300 -0.170 0.000 0.951 173 R HN 0.370 nan 8.270 nan 0.000 0.418 174 W N 4.892 125.969 121.300 -0.373 0.000 2.594 174 W HA 0.557 5.217 4.660 -0.001 0.000 0.365 174 W C -1.769 174.357 176.519 -0.655 0.000 1.196 174 W CA -1.290 55.868 57.345 -0.312 0.000 1.258 174 W CB 0.407 29.802 29.460 -0.109 0.000 1.405 174 W HN 0.363 nan 8.180 nan 0.000 0.640 175 F N 0.743 120.737 119.950 0.075 0.000 2.591 175 F HA 0.329 4.855 4.527 -0.001 0.000 0.309 175 F C 0.745 176.602 175.800 0.094 0.000 1.098 175 F CA -0.869 57.069 58.000 -0.104 0.000 0.937 175 F CB 2.018 41.014 39.000 -0.006 0.000 1.250 175 F HN 0.358 nan 8.300 nan 0.000 0.447 176 T N -0.988 113.650 114.554 0.140 0.000 2.788 176 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 176 T C 1.261 176.078 174.700 0.196 0.000 1.007 176 T CA -0.120 62.111 62.100 0.219 0.000 1.005 176 T CB 1.388 70.327 68.868 0.119 0.000 1.012 176 T HN 0.748 nan 8.240 nan 0.000 0.530 177 A N 1.031 123.940 122.820 0.149 0.000 1.903 177 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 177 A C 2.673 180.316 177.584 0.100 0.000 1.191 177 A CA 2.392 54.496 52.037 0.111 0.000 0.638 177 A CB -1.669 17.372 19.000 0.068 0.000 0.823 177 A HN 1.271 nan 8.150 nan 0.000 0.451 178 A N -0.632 122.236 122.820 0.081 0.000 1.902 178 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 178 A C 1.942 179.583 177.584 0.096 0.000 1.181 178 A CA 1.740 53.818 52.037 0.068 0.000 0.623 178 A CB -0.570 18.458 19.000 0.047 0.000 0.818 178 A HN 0.651 nan 8.150 nan 0.000 0.443 179 E N -0.379 119.902 120.200 0.135 0.000 2.110 179 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 179 E C 2.305 179.074 176.600 0.283 0.000 0.988 179 E CA 0.921 57.457 56.400 0.226 0.000 0.804 179 E CB -0.263 29.586 29.700 0.249 0.000 0.745 179 E HN 0.628 nan 8.360 nan 0.000 0.458 180 A N 1.098 124.060 122.820 0.236 0.000 1.873 180 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 180 A C 2.156 179.816 177.584 0.127 0.000 1.186 180 A CA 1.031 53.183 52.037 0.192 0.000 0.616 180 A CB -0.578 18.531 19.000 0.182 0.000 0.823 180 A HN 0.242 nan 8.150 nan 0.000 0.442 181 L N 0.211 121.482 121.223 0.079 0.000 2.012 181 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 181 L C 2.337 179.199 176.870 -0.013 0.000 1.073 181 L CA 2.924 57.771 54.840 0.010 0.000 0.748 181 L CB -0.692 41.369 42.059 0.004 0.000 0.891 181 L HN 0.556 nan 8.230 nan 0.000 0.431 182 E N -1.283 118.933 120.200 0.028 0.000 2.058 182 E HA -0.342 4.007 4.350 -0.001 0.000 0.194 182 E C 2.218 178.813 176.600 -0.009 0.000 0.997 182 E CA 2.009 58.421 56.400 0.020 0.000 0.801 182 E CB -0.725 29.015 29.700 0.067 0.000 0.746 182 E HN 0.624 nan 8.360 nan 0.000 0.450 183 Y N -0.836 119.365 120.300 -0.166 0.000 2.314 183 Y HA 0.030 4.579 4.550 -0.001 0.000 0.293 183 Y C 1.478 177.086 175.900 -0.487 0.000 1.129 183 Y CA 1.923 59.812 58.100 -0.351 0.000 1.201 183 Y CB 0.381 38.474 38.460 -0.612 0.000 0.999 183 Y HN 0.245 nan 8.280 nan 0.000 0.541 184 G N -2.445 106.185 108.800 -0.284 0.000 2.183 184 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.168 184 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.168 184 G C 0.626 175.378 174.900 -0.247 0.000 1.008 184 G CA 0.080 45.004 45.100 -0.294 0.000 0.677 184 G HN 0.309 nan 8.290 nan 0.000 0.498 185 F N 0.845 120.754 119.950 -0.069 0.000 2.259 185 F HA 0.314 4.841 4.527 -0.001 0.000 0.298 185 F C 1.752 177.465 175.800 -0.146 0.000 1.088 185 F CA 1.468 59.408 58.000 -0.101 0.000 1.358 185 F CB -0.136 38.779 39.000 -0.142 0.000 1.040 185 F HN 0.397 nan 8.300 nan 0.000 0.505 186 V N -4.159 115.766 119.914 0.019 0.000 3.141 186 V HA 0.476 4.595 4.120 -0.001 0.000 0.312 186 V C -0.079 175.880 176.094 -0.224 0.000 1.157 186 V CA -0.866 61.366 62.300 -0.112 0.000 1.041 186 V CB 2.063 33.844 31.823 -0.070 0.000 1.071 186 V HN -0.070 nan 8.190 nan 0.000 0.441 187 D N -1.141 119.027 120.400 -0.386 0.000 2.431 187 D HA 0.189 4.829 4.640 -0.001 0.000 0.227 187 D C 0.032 175.810 176.300 -0.870 0.000 1.030 187 D CA 0.806 54.441 54.000 -0.608 0.000 0.897 187 D CB 0.440 40.819 40.800 -0.701 0.000 1.058 187 D HN 0.711 nan 8.370 nan 0.000 0.500 188 H N -0.147 118.796 119.070 -0.212 0.000 2.865 188 H HA 0.484 5.039 4.556 -0.001 0.000 0.372 188 H C -0.376 174.984 175.328 0.053 0.000 1.173 188 H CA -0.594 55.433 56.048 -0.035 0.000 1.147 188 H CB 2.396 32.201 29.762 0.072 0.000 1.805 188 H HN -0.175 nan 8.280 nan 0.000 0.553 189 I N 3.276 123.965 120.570 0.198 0.000 2.339 189 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 189 I C 0.407 176.638 176.117 0.189 0.000 0.994 189 I CA -0.502 60.897 61.300 0.164 0.000 1.191 189 I CB 1.050 39.106 38.000 0.094 0.000 1.343 189 I HN 0.229 nan 8.210 nan 0.000 0.458 190 I N 4.218 124.907 120.570 0.199 0.000 2.396 190 I HA 0.567 4.737 4.170 -0.001 0.000 0.292 190 I C 0.305 176.483 176.117 0.103 0.000 0.999 190 I CA -0.226 61.165 61.300 0.152 0.000 1.310 190 I CB 1.494 39.573 38.000 0.131 0.000 1.404 190 I HN 0.557 nan 8.210 nan 0.000 0.496 191 T N 0.000 114.600 114.554 0.076 0.000 3.816 191 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 191 T CA 0.000 62.136 62.100 0.061 0.000 1.349 191 T CB 0.000 68.900 68.868 0.053 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658