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 2p1l_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYGNN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 Q N 1.258 121.053 119.800 -0.008 0.000 2.378 3 Q HA 0.113 4.442 4.340 -0.018 0.000 0.205 3 Q C 1.759 177.749 176.000 -0.017 0.000 0.954 3 Q CA 1.329 57.127 55.803 -0.009 0.000 0.901 3 Q CB -0.445 28.289 28.738 -0.007 0.000 0.981 3 Q HN 0.765 nan 8.270 nan 0.000 0.483 4 S N 1.076 116.764 115.700 -0.019 0.000 2.348 4 S HA -0.103 4.356 4.470 -0.018 0.000 0.221 4 S C 1.581 176.163 174.600 -0.030 0.000 1.033 4 S CA 1.129 59.314 58.200 -0.025 0.000 1.010 4 S CB -0.048 63.137 63.200 -0.024 0.000 0.891 4 S HN 0.468 nan 8.310 nan 0.000 0.442 5 N N 0.911 119.595 118.700 -0.027 0.000 2.142 5 N HA -0.081 4.649 4.740 -0.018 0.000 0.186 5 N C 1.847 177.337 175.510 -0.034 0.000 1.023 5 N CA 0.884 53.915 53.050 -0.031 0.000 0.852 5 N CB -0.388 38.083 38.487 -0.026 0.000 0.998 5 N HN 0.228 nan 8.380 nan 0.000 0.424 6 R N 1.707 122.191 120.500 -0.025 0.000 2.091 6 R HA -0.065 4.264 4.340 -0.018 0.000 0.238 6 R C 1.871 178.135 176.300 -0.059 0.000 1.136 6 R CA 1.491 57.575 56.100 -0.026 0.000 0.959 6 R CB -0.368 29.929 30.300 -0.006 0.000 0.856 6 R HN 0.314 nan 8.270 nan 0.000 0.437 7 E N -0.201 119.965 120.200 -0.057 0.000 2.077 7 E HA -0.174 4.165 4.350 -0.018 0.000 0.193 7 E C 1.989 178.537 176.600 -0.087 0.000 0.989 7 E CA 1.292 57.644 56.400 -0.080 0.000 0.800 7 E CB -0.124 29.540 29.700 -0.060 0.000 0.746 7 E HN 0.342 nan 8.360 nan 0.000 0.452 8 L N 0.341 121.529 121.223 -0.059 0.000 1.989 8 L HA -0.217 4.112 4.340 -0.018 0.000 0.211 8 L C 2.466 179.320 176.870 -0.028 0.000 1.071 8 L CA 0.988 55.805 54.840 -0.040 0.000 0.749 8 L CB -0.306 41.729 42.059 -0.039 0.000 0.890 8 L HN 0.098 nan 8.230 nan 0.000 0.431 9 V N -0.696 119.189 119.914 -0.050 0.000 2.287 9 V HA -0.301 3.809 4.120 -0.018 0.000 0.248 9 V C 2.411 178.451 176.094 -0.090 0.000 1.053 9 V CA 1.761 64.039 62.300 -0.036 0.000 1.027 9 V CB -0.361 31.441 31.823 -0.035 0.000 0.646 9 V HN 0.232 nan 8.190 nan 0.000 0.447 10 V N 0.339 120.101 119.914 -0.253 0.000 2.343 10 V HA -0.324 3.785 4.120 -0.018 0.000 0.247 10 V C 2.247 178.065 176.094 -0.460 0.000 1.051 10 V CA 2.513 64.442 62.300 -0.618 0.000 1.036 10 V CB -0.717 30.688 31.823 -0.697 0.000 0.654 10 V HN 0.691 nan 8.190 nan 0.000 0.451 11 D N -0.719 119.547 120.400 -0.224 0.000 2.097 11 D HA -0.233 4.396 4.640 -0.018 0.000 0.195 11 D C 1.971 178.265 176.300 -0.009 0.000 0.989 11 D CA 1.401 55.326 54.000 -0.125 0.000 0.827 11 D CB -0.179 40.576 40.800 -0.074 0.000 0.966 11 D HN 0.351 nan 8.370 nan 0.000 0.456 12 F N 0.634 120.539 119.950 -0.074 0.000 2.102 12 F HA -0.091 4.424 4.527 -0.020 0.000 0.298 12 F C 1.898 177.735 175.800 0.061 0.000 1.105 12 F CA 1.281 59.293 58.000 0.021 0.000 1.239 12 F CB -0.177 38.829 39.000 0.009 0.000 0.991 12 F HN 0.006 nan 8.300 nan 0.000 0.474 13 L N -0.813 120.536 121.223 0.211 0.000 2.083 13 L HA -0.231 4.098 4.340 -0.018 0.000 0.209 13 L C 2.516 179.452 176.870 0.111 0.000 1.083 13 L CA 1.323 56.269 54.840 0.177 0.000 0.752 13 L CB -0.976 41.220 42.059 0.228 0.000 0.899 13 L HN 0.067 nan 8.230 nan 0.000 0.433 14 S N -0.923 114.791 115.700 0.024 0.000 2.359 14 S HA -0.253 4.206 4.470 -0.018 0.000 0.224 14 S C 1.870 176.525 174.600 0.092 0.000 1.035 14 S CA 1.466 59.719 58.200 0.088 0.000 1.018 14 S CB -0.495 62.690 63.200 -0.025 0.000 0.876 14 S HN 0.377 nan 8.310 nan 0.000 0.448 15 Y N 2.852 123.079 120.300 -0.121 0.000 2.070 15 Y HA -0.185 4.354 4.550 -0.018 0.000 0.280 15 Y C 2.118 177.917 175.900 -0.168 0.000 1.148 15 Y CA 1.573 59.574 58.100 -0.165 0.000 1.125 15 Y CB -0.406 37.896 38.460 -0.262 0.000 0.975 15 Y HN 0.005 nan 8.280 nan 0.000 0.492 16 K N 0.320 120.520 120.400 -0.334 0.000 2.152 16 K HA -0.149 4.160 4.320 -0.018 0.000 0.206 16 K C 2.256 178.772 176.600 -0.141 0.000 1.048 16 K CA 1.429 57.518 56.287 -0.330 0.000 0.933 16 K CB -0.782 31.587 32.500 -0.219 0.000 0.721 16 K HN 0.436 nan 8.250 nan 0.000 0.447 17 L N 1.115 122.335 121.223 -0.005 0.000 2.044 17 L HA -0.157 4.172 4.340 -0.018 0.000 0.205 17 L C 2.603 179.489 176.870 0.027 0.000 1.075 17 L CA 1.485 56.395 54.840 0.117 0.000 0.747 17 L CB -0.692 41.503 42.059 0.227 0.000 0.903 17 L HN 0.210 nan 8.230 nan 0.000 0.435 18 S N -0.607 115.081 115.700 -0.020 0.000 2.399 18 S HA -0.258 4.201 4.470 -0.018 0.000 0.231 18 S C 1.807 176.316 174.600 -0.151 0.000 1.022 18 S CA 1.012 59.179 58.200 -0.053 0.000 0.983 18 S CB -0.475 62.718 63.200 -0.011 0.000 0.803 18 S HN 0.474 nan 8.310 nan 0.000 0.480 19 Q N 0.372 120.022 119.800 -0.250 0.000 2.364 19 Q HA 0.058 4.387 4.340 -0.018 0.000 0.209 19 Q C 1.279 177.149 176.000 -0.217 0.000 0.977 19 Q CA 0.795 56.434 55.803 -0.274 0.000 0.885 19 Q CB -0.023 28.480 28.738 -0.392 0.000 0.941 19 Q HN 0.410 nan 8.270 nan 0.000 0.464 20 K N -1.248 119.011 120.400 -0.236 0.000 2.374 20 K HA 0.161 4.470 4.320 -0.018 0.000 0.202 20 K C 0.742 177.011 176.600 -0.551 0.000 1.040 20 K CA 0.586 56.671 56.287 -0.337 0.000 1.085 20 K CB 1.539 33.854 32.500 -0.307 0.000 0.873 20 K HN 0.267 nan 8.250 nan 0.000 0.539 21 G N 1.077 109.640 108.800 -0.395 0.000 2.159 21 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.227 21 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.227 21 G C -0.317 174.406 174.900 -0.295 0.000 0.986 21 G CA -0.105 44.788 45.100 -0.346 0.000 0.651 21 G HN 0.148 nan 8.290 nan 0.000 0.523 22 Y N 0.781 121.076 120.300 -0.008 0.000 2.631 22 Y HA 0.789 5.333 4.550 -0.011 0.000 0.328 22 Y C 0.724 176.642 175.900 0.030 0.000 1.118 22 Y CA -1.345 56.760 58.100 0.008 0.000 1.206 22 Y CB 1.817 40.282 38.460 0.009 0.000 1.337 22 Y HN 0.578 nan 8.280 nan 0.000 0.515 23 S N 0.223 116.067 115.700 0.239 0.000 2.541 23 S HA 0.173 4.633 4.470 -0.018 0.000 0.280 23 S C -0.082 174.639 174.600 0.201 0.000 1.112 23 S CA -0.997 57.317 58.200 0.191 0.000 0.925 23 S CB 1.017 64.301 63.200 0.140 0.000 1.067 23 S HN 0.964 nan 8.310 nan 0.000 0.479 24 W N 3.897 125.230 121.300 0.056 0.000 2.374 24 W HA 0.090 4.750 4.660 -0.001 0.000 0.288 24 W C 0.232 176.771 176.519 0.033 0.000 1.218 24 W CA 1.518 58.888 57.345 0.042 0.000 1.245 24 W CB -0.492 28.994 29.460 0.044 0.000 1.126 24 W HN 1.028 nan 8.180 nan 0.000 0.545 25 S N -0.746 115.080 115.700 0.211 0.000 2.661 25 S HA 0.296 4.756 4.470 -0.018 0.000 0.268 25 S C -0.669 174.001 174.600 0.116 0.000 1.162 25 S CA -0.882 57.377 58.200 0.099 0.000 0.817 25 S CB 1.996 65.313 63.200 0.195 0.000 1.141 25 S HN 0.028 nan 8.310 nan 0.000 0.477 84 A N 0.373 123.258 122.820 0.108 0.000 1.969 84 A HA 0.251 4.560 4.320 -0.018 0.000 0.218 84 A C 2.011 179.642 177.584 0.079 0.000 1.169 84 A CA 2.273 54.371 52.037 0.100 0.000 0.635 84 A CB -0.634 18.478 19.000 0.186 0.000 0.810 84 A HN 0.530 nan 8.150 nan 0.000 0.445 85 A N -0.507 122.368 122.820 0.090 0.000 1.898 85 A HA 0.051 4.360 4.320 -0.018 0.000 0.216 85 A C 2.186 179.815 177.584 0.074 0.000 1.181 85 A CA 1.633 53.719 52.037 0.081 0.000 0.620 85 A CB -0.797 18.255 19.000 0.087 0.000 0.819 85 A HN 0.356 nan 8.150 nan 0.000 0.442 86 V N 0.350 120.302 119.914 0.063 0.000 2.343 86 V HA -0.275 3.834 4.120 -0.018 0.000 0.247 86 V C 2.403 178.472 176.094 -0.042 0.000 1.051 86 V CA 2.320 64.649 62.300 0.049 0.000 1.036 86 V CB -0.733 31.055 31.823 -0.060 0.000 0.654 86 V HN 0.545 nan 8.190 nan 0.000 0.451 87 K N -0.164 120.188 120.400 -0.079 0.000 2.063 87 K HA -0.270 4.039 4.320 -0.018 0.000 0.208 87 K C 2.291 178.868 176.600 -0.039 0.000 1.048 87 K CA 1.747 57.973 56.287 -0.103 0.000 0.928 87 K CB -0.225 32.231 32.500 -0.073 0.000 0.713 87 K HN 0.328 nan 8.250 nan 0.000 0.442 88 Q N 0.973 120.780 119.800 0.012 0.000 2.079 88 Q HA -0.070 4.259 4.340 -0.018 0.000 0.200 88 Q C 1.903 177.932 176.000 0.048 0.000 0.974 88 Q CA 1.892 57.715 55.803 0.034 0.000 0.840 88 Q CB -0.303 28.463 28.738 0.046 0.000 0.898 88 Q HN 0.297 nan 8.270 nan 0.000 0.430 89 A N 0.150 123.013 122.820 0.073 0.000 1.877 89 A HA -0.143 4.166 4.320 -0.018 0.000 0.216 89 A C 2.011 179.708 177.584 0.187 0.000 1.186 89 A CA 1.513 53.606 52.037 0.094 0.000 0.620 89 A CB -0.932 18.110 19.000 0.071 0.000 0.822 89 A HN 0.456 nan 8.150 nan 0.000 0.443 90 L N -0.047 121.310 121.223 0.223 0.000 2.012 90 L HA -0.148 4.182 4.340 -0.018 0.000 0.210 90 L C 2.475 179.351 176.870 0.009 0.000 1.073 90 L CA 1.973 56.868 54.840 0.093 0.000 0.748 90 L CB -0.683 41.193 42.059 -0.305 0.000 0.891 90 L HN 0.361 nan 8.230 nan 0.000 0.431 91 R N -0.546 119.949 120.500 -0.009 0.000 2.091 91 R HA -0.185 4.144 4.340 -0.018 0.000 0.238 91 R C 2.145 178.479 176.300 0.056 0.000 1.136 91 R CA 1.887 57.992 56.100 0.008 0.000 0.959 91 R CB -0.323 29.981 30.300 0.007 0.000 0.856 91 R HN 0.524 nan 8.270 nan 0.000 0.437 92 E N 0.131 120.375 120.200 0.073 0.000 2.106 92 E HA -0.125 4.215 4.350 -0.018 0.000 0.192 92 E C 2.003 178.684 176.600 0.134 0.000 0.984 92 E CA 1.016 57.470 56.400 0.091 0.000 0.806 92 E CB -0.055 29.690 29.700 0.074 0.000 0.750 92 E HN 0.353 nan 8.360 nan 0.000 0.458 93 A N 1.130 124.048 122.820 0.163 0.000 1.902 93 A HA -0.105 4.204 4.320 -0.018 0.000 0.217 93 A C 2.414 180.134 177.584 0.226 0.000 1.181 93 A CA 1.690 53.860 52.037 0.222 0.000 0.623 93 A CB -1.206 17.930 19.000 0.227 0.000 0.818 93 A HN 0.365 nan 8.150 nan 0.000 0.443 94 G N -0.155 108.738 108.800 0.156 0.000 2.446 94 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.217 94 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.217 94 G C 1.204 176.229 174.900 0.208 0.000 1.168 94 G CA 1.244 46.435 45.100 0.151 0.000 0.771 94 G HN 0.453 nan 8.290 nan 0.000 0.551 95 D N 0.282 120.776 120.400 0.157 0.000 2.104 95 D HA -0.094 4.535 4.640 -0.018 0.000 0.194 95 D C 2.361 178.767 176.300 0.176 0.000 0.994 95 D CA 1.403 55.490 54.000 0.146 0.000 0.830 95 D CB -0.181 40.682 40.800 0.105 0.000 0.959 95 D HN 0.388 nan 8.370 nan 0.000 0.452 96 E N 0.013 120.328 120.200 0.191 0.000 2.106 96 E HA -0.143 4.196 4.350 -0.018 0.000 0.192 96 E C 1.900 178.641 176.600 0.234 0.000 0.984 96 E CA 0.558 57.070 56.400 0.187 0.000 0.806 96 E CB -0.503 29.310 29.700 0.188 0.000 0.750 96 E HN 0.257 nan 8.360 nan 0.000 0.458 97 F N 1.416 121.457 119.950 0.151 0.000 2.102 97 F HA -0.097 4.420 4.527 -0.018 0.000 0.298 97 F C 1.881 177.792 175.800 0.185 0.000 1.105 97 F CA 1.982 60.085 58.000 0.172 0.000 1.239 97 F CB -0.182 38.916 39.000 0.164 0.000 0.991 97 F HN 0.044 nan 8.300 nan 0.000 0.474 98 E N 0.139 120.586 120.200 0.412 0.000 2.204 98 E HA -0.208 4.131 4.350 -0.018 0.000 0.195 98 E C 2.041 178.756 176.600 0.190 0.000 0.990 98 E CA 1.211 57.785 56.400 0.290 0.000 0.821 98 E CB -0.316 29.529 29.700 0.242 0.000 0.750 98 E HN 0.449 nan 8.360 nan 0.000 0.477 99 L N 0.769 122.081 121.223 0.148 0.000 2.109 99 L HA -0.097 4.232 4.340 -0.018 0.000 0.207 99 L C 1.971 178.887 176.870 0.077 0.000 1.086 99 L CA 1.575 56.478 54.840 0.105 0.000 0.760 99 L CB 0.084 42.197 42.059 0.089 0.000 0.910 99 L HN -0.140 nan 8.230 nan 0.000 0.437 100 R N -2.239 118.290 120.500 0.048 0.000 2.236 100 R HA -0.106 4.223 4.340 -0.018 0.000 0.208 100 R C 1.877 178.177 176.300 -0.001 0.000 1.036 100 R CA 1.121 57.220 56.100 -0.000 0.000 1.001 100 R CB -0.274 30.010 30.300 -0.026 0.000 0.896 100 R HN 0.458 nan 8.270 nan 0.000 0.464 101 Y N 1.610 121.848 120.300 -0.104 0.000 2.365 101 Y HA -0.082 4.458 4.550 -0.018 0.000 0.293 101 Y C 2.269 178.261 175.900 0.153 0.000 1.119 101 Y CA 1.095 59.197 58.100 0.003 0.000 1.203 101 Y CB 0.255 38.650 38.460 -0.108 0.000 1.026 101 Y HN -0.102 nan 8.280 nan 0.000 0.549 102 R N -0.195 120.470 120.500 0.274 0.000 2.127 102 R HA 0.032 4.361 4.340 -0.018 0.000 0.217 102 R C 1.873 178.197 176.300 0.039 0.000 1.074 102 R CA 0.966 57.184 56.100 0.196 0.000 0.991 102 R CB -0.521 29.889 30.300 0.183 0.000 0.895 102 R HN 0.165 nan 8.270 nan 0.000 0.450 103 R N 0.416 120.917 120.500 0.002 0.000 2.285 103 R HA 0.042 4.371 4.340 -0.018 0.000 0.213 103 R C 1.515 177.718 176.300 -0.162 0.000 1.068 103 R CA 1.165 57.230 56.100 -0.057 0.000 1.004 103 R CB 0.112 30.387 30.300 -0.041 0.000 0.873 103 R HN 0.407 nan 8.270 nan 0.000 0.467 104 A N -0.822 121.839 122.820 -0.264 0.000 2.211 104 A HA 0.313 4.622 4.320 -0.018 0.000 0.208 104 A C 0.258 177.200 177.584 -1.070 0.000 1.250 104 A CA 0.010 51.670 52.037 -0.628 0.000 0.935 104 A CB 0.622 19.207 19.000 -0.691 0.000 0.982 104 A HN 0.067 nan 8.150 nan 0.000 0.490 105 F N -0.711 119.058 119.950 -0.301 0.000 2.849 105 F HA 0.492 5.008 4.527 -0.018 0.000 0.341 105 F C 0.313 176.057 175.800 -0.092 0.000 1.185 105 F CA -0.661 57.168 58.000 -0.285 0.000 1.007 105 F CB 1.163 39.790 39.000 -0.622 0.000 1.454 105 F HN -0.090 nan 8.300 nan 0.000 0.518 106 S N 0.876 116.720 115.700 0.240 0.000 2.422 106 S HA 0.293 4.753 4.470 -0.018 0.000 0.308 106 S C -1.112 173.660 174.600 0.285 0.000 1.097 106 S CA -0.950 57.368 58.200 0.197 0.000 1.099 106 S CB 0.460 63.742 63.200 0.137 0.000 0.976 106 S HN 0.675 nan 8.310 nan 0.000 0.471 107 D N 2.946 123.500 120.400 0.257 0.000 5.835 107 D HA -0.232 4.397 4.640 -0.018 0.000 0.096 107 D C 1.050 177.485 176.300 0.224 0.000 0.957 107 D CA 0.532 54.668 54.000 0.228 0.000 0.635 107 D CB 0.134 41.010 40.800 0.127 0.000 1.290 107 D HN 0.752 nan 8.370 nan 0.000 0.714 108 L N 0.456 121.750 121.223 0.118 0.000 2.376 108 L HA -0.069 4.260 4.340 -0.018 0.000 0.219 108 L C 2.177 179.060 176.870 0.021 0.000 1.133 108 L CA 1.006 55.818 54.840 -0.047 0.000 0.816 108 L CB -0.830 40.932 42.059 -0.494 0.000 0.933 108 L HN 0.507 nan 8.230 nan 0.000 0.449 109 T N 0.162 114.733 114.554 0.027 0.000 2.700 109 T HA -0.158 4.182 4.350 -0.018 0.000 0.226 109 T C 1.016 175.734 174.700 0.029 0.000 1.209 109 T CA 1.179 63.290 62.100 0.018 0.000 1.755 109 T CB -0.236 68.642 68.868 0.015 0.000 1.080 109 T HN 0.406 nan 8.240 nan 0.000 0.380 110 S N 1.212 116.931 115.700 0.031 0.000 2.507 110 S HA 0.157 4.616 4.470 -0.018 0.000 0.299 110 S C 0.383 174.990 174.600 0.010 0.000 1.214 110 S CA 0.148 58.363 58.200 0.024 0.000 1.137 110 S CB -0.454 62.768 63.200 0.037 0.000 1.009 110 S HN 0.647 nan 8.310 nan 0.000 0.512 111 Q N 3.115 122.893 119.800 -0.037 0.000 2.102 111 Q HA 0.217 4.546 4.340 -0.018 0.000 0.157 111 Q C -0.371 175.489 176.000 -0.232 0.000 0.620 111 Q CA -0.298 55.456 55.803 -0.082 0.000 0.880 111 Q CB -0.006 28.724 28.738 -0.013 0.000 1.113 111 Q HN 0.526 nan 8.270 nan 0.000 0.320 112 L N 3.054 124.190 121.223 -0.145 0.000 2.436 112 L HA 0.188 4.517 4.340 -0.018 0.000 0.265 112 L C -0.112 176.633 176.870 -0.208 0.000 1.168 112 L CA -0.285 54.454 54.840 -0.168 0.000 0.815 112 L CB 0.308 42.367 42.059 0.000 0.000 1.109 112 L HN 0.224 nan 8.230 nan 0.000 0.462 113 H N 3.808 122.908 119.070 0.050 0.000 2.690 113 H HA 0.346 4.892 4.556 -0.018 0.000 0.289 113 H C -0.207 175.151 175.328 0.051 0.000 1.089 113 H CA -0.520 55.554 56.048 0.044 0.000 1.299 113 H CB 0.697 30.480 29.762 0.036 0.000 1.405 113 H HN 0.219 nan 8.280 nan 0.000 0.463 114 I N 3.173 123.831 120.570 0.146 0.000 2.428 114 I HA 0.225 4.385 4.170 -0.018 0.000 0.296 114 I C 1.094 177.274 176.117 0.104 0.000 0.985 114 I CA -0.456 60.913 61.300 0.115 0.000 1.260 114 I CB 1.483 39.535 38.000 0.087 0.000 1.389 114 I HN 0.506 nan 8.210 nan 0.000 0.484 115 T N 1.938 116.555 114.554 0.104 0.000 2.894 115 T HA 0.449 4.788 4.350 -0.018 0.000 0.309 115 T C -2.486 172.279 174.700 0.107 0.000 1.208 115 T CA -1.612 60.540 62.100 0.087 0.000 1.016 115 T CB 2.249 71.162 68.868 0.074 0.000 1.192 115 T HN 0.203 nan 8.240 nan 0.000 0.491 116 P HA 0.027 nan 4.420 nan 0.000 0.217 116 P C 1.561 178.951 177.300 0.150 0.000 1.148 116 P CA 1.421 64.591 63.100 0.117 0.000 0.828 116 P CB -0.189 31.554 31.700 0.071 0.000 0.783 117 G N -1.510 107.356 108.800 0.111 0.000 2.603 117 G HA2 -0.096 3.853 3.960 -0.018 0.000 0.214 117 G HA3 -0.096 3.853 3.960 -0.018 0.000 0.214 117 G C 1.258 176.222 174.900 0.105 0.000 1.140 117 G CA 1.051 46.212 45.100 0.102 0.000 0.800 117 G HN 0.375 nan 8.290 nan 0.000 0.533 118 T N -2.443 112.176 114.554 0.108 0.000 3.040 118 T HA 0.501 4.840 4.350 -0.018 0.000 0.250 118 T C 2.391 177.159 174.700 0.113 0.000 1.058 118 T CA 1.070 63.229 62.100 0.098 0.000 0.988 118 T CB 0.492 69.412 68.868 0.085 0.000 0.993 118 T HN 0.185 nan 8.240 nan 0.000 0.519 119 A N 1.310 124.230 122.820 0.167 0.000 1.892 119 A HA -0.112 4.198 4.320 -0.018 0.000 0.218 119 A C 2.030 179.683 177.584 0.116 0.000 1.188 119 A CA 1.788 53.958 52.037 0.221 0.000 0.631 119 A CB -1.363 17.861 19.000 0.372 0.000 0.822 119 A HN 0.602 nan 8.150 nan 0.000 0.447 120 Y N 0.167 120.319 120.300 -0.247 0.000 2.165 120 Y HA -0.269 4.270 4.550 -0.018 0.000 0.286 120 Y C 2.623 178.389 175.900 -0.222 0.000 1.155 120 Y CA 2.424 60.096 58.100 -0.714 0.000 1.164 120 Y CB -0.396 37.484 38.460 -0.966 0.000 0.978 120 Y HN 0.490 nan 8.280 nan 0.000 0.513 121 Q N -0.444 119.298 119.800 -0.097 0.000 2.135 121 Q HA -0.190 4.140 4.340 -0.018 0.000 0.204 121 Q C 2.198 178.136 176.000 -0.104 0.000 0.981 121 Q CA 2.088 57.839 55.803 -0.087 0.000 0.856 121 Q CB -0.108 28.640 28.738 0.016 0.000 0.902 121 Q HN 0.548 nan 8.270 nan 0.000 0.425 122 S N 0.468 116.155 115.700 -0.021 0.000 2.345 122 S HA -0.130 4.329 4.470 -0.018 0.000 0.220 122 S C 1.458 176.091 174.600 0.055 0.000 1.031 122 S CA 1.077 59.295 58.200 0.030 0.000 0.996 122 S CB -0.624 62.637 63.200 0.102 0.000 0.882 122 S HN 0.489 nan 8.310 nan 0.000 0.445 123 F N 2.604 122.535 119.950 -0.031 0.000 2.043 123 F HA -0.249 4.267 4.527 -0.018 0.000 0.297 123 F C 2.483 178.221 175.800 -0.104 0.000 1.118 123 F CA 2.260 60.303 58.000 0.071 0.000 1.202 123 F CB -0.572 38.387 39.000 -0.068 0.000 0.965 123 F HN 0.250 nan 8.300 nan 0.000 0.482 124 E N -0.320 119.682 120.200 -0.330 0.000 2.085 124 E HA -0.299 4.040 4.350 -0.018 0.000 0.194 124 E C 2.220 178.634 176.600 -0.310 0.000 0.994 124 E CA 1.733 57.895 56.400 -0.397 0.000 0.801 124 E CB -0.296 29.114 29.700 -0.482 0.000 0.743 124 E HN 0.669 nan 8.360 nan 0.000 0.453 125 Q N -0.148 119.509 119.800 -0.238 0.000 2.084 125 Q HA -0.138 4.191 4.340 -0.018 0.000 0.202 125 Q C 2.372 178.216 176.000 -0.261 0.000 0.978 125 Q CA 1.625 57.312 55.803 -0.194 0.000 0.844 125 Q CB 0.099 28.756 28.738 -0.134 0.000 0.898 125 Q HN 0.229 nan 8.270 nan 0.000 0.426 126 V N 0.144 119.850 119.914 -0.345 0.000 2.343 126 V HA -0.212 3.898 4.120 -0.018 0.000 0.247 126 V C 2.175 177.937 176.094 -0.552 0.000 1.051 126 V CA 1.413 63.404 62.300 -0.514 0.000 1.036 126 V CB -0.336 30.976 31.823 -0.853 0.000 0.654 126 V HN 0.187 nan 8.190 nan 0.000 0.451 127 V N 0.421 119.986 119.914 -0.582 0.000 2.548 127 V HA -0.209 3.900 4.120 -0.018 0.000 0.249 127 V C 1.983 177.912 176.094 -0.275 0.000 1.055 127 V CA 2.061 64.062 62.300 -0.498 0.000 1.065 127 V CB -1.005 30.345 31.823 -0.789 0.000 0.681 127 V HN 0.628 nan 8.190 nan 0.000 0.462 128 N N 0.107 118.664 118.700 -0.238 0.000 2.270 128 N HA -0.172 4.557 4.740 -0.018 0.000 0.181 128 N C 1.838 177.288 175.510 -0.099 0.000 1.016 128 N CA 0.864 53.855 53.050 -0.098 0.000 0.870 128 N CB -0.007 38.424 38.487 -0.093 0.000 0.979 128 N HN 0.372 nan 8.380 nan 0.000 0.431 129 E N 1.136 121.232 120.200 -0.172 0.000 2.358 129 E HA -0.045 4.295 4.350 -0.018 0.000 0.195 129 E C 1.577 178.044 176.600 -0.223 0.000 1.010 129 E CA 0.271 56.568 56.400 -0.171 0.000 0.856 129 E CB -0.002 29.589 29.700 -0.181 0.000 0.795 129 E HN 0.230 nan 8.360 nan 0.000 0.504 130 L N -0.869 120.163 121.223 -0.319 0.000 2.209 130 L HA 0.166 4.495 4.340 -0.018 0.000 0.207 130 L C 1.065 177.564 176.870 -0.618 0.000 1.094 130 L CA 1.490 56.016 54.840 -0.523 0.000 0.790 130 L CB -0.145 41.461 42.059 -0.755 0.000 0.932 130 L HN 0.098 nan 8.230 nan 0.000 0.447 131 F N -1.541 118.304 119.950 -0.174 0.000 2.706 131 F HA 0.296 4.812 4.527 -0.018 0.000 0.308 131 F C 2.245 177.974 175.800 -0.118 0.000 1.095 131 F CA 0.012 57.921 58.000 -0.151 0.000 1.244 131 F CB -0.337 38.591 39.000 -0.120 0.000 1.063 131 F HN -0.068 nan 8.300 nan 0.000 0.582 132 R N 1.502 122.019 120.500 0.028 0.000 2.134 132 R HA -0.214 4.115 4.340 -0.018 0.000 0.248 132 R C 0.622 176.917 176.300 -0.008 0.000 1.143 132 R CA 2.359 58.456 56.100 -0.003 0.000 0.957 132 R CB -0.539 29.737 30.300 -0.039 0.000 0.867 132 R HN 0.309 nan 8.270 nan 0.000 0.441 133 D N -0.922 119.462 120.400 -0.026 0.000 2.895 133 D HA 0.242 4.872 4.640 -0.018 0.000 0.258 133 D C -0.012 176.276 176.300 -0.019 0.000 1.311 133 D CA 0.411 54.399 54.000 -0.021 0.000 0.843 133 D CB 0.463 41.244 40.800 -0.031 0.000 1.055 133 D HN 0.468 nan 8.370 nan 0.000 0.486 134 G N -0.949 107.846 108.800 -0.008 0.000 2.428 134 G HA2 0.168 4.117 3.960 -0.018 0.000 0.681 134 G HA3 0.168 4.117 3.960 -0.018 0.000 0.681 134 G C -1.551 173.311 174.900 -0.064 0.000 1.340 134 G CA -0.642 44.445 45.100 -0.022 0.000 0.915 134 G HN 0.235 nan 8.290 nan 0.000 0.645 135 V N 1.274 121.065 119.914 -0.205 0.000 2.735 135 V HA 0.923 5.032 4.120 -0.018 0.000 0.310 135 V C -0.018 175.579 176.094 -0.828 0.000 1.061 135 V CA -0.243 61.734 62.300 -0.539 0.000 0.913 135 V CB 2.005 33.200 31.823 -1.047 0.000 1.005 135 V HN 1.681 nan 8.190 nan 0.000 0.428 136 N N 0.775 118.984 118.700 -0.819 0.000 3.046 136 N HA 0.297 5.026 4.740 -0.018 0.000 0.243 136 N C -0.197 175.061 175.510 -0.421 0.000 1.452 136 N CA -0.959 51.735 53.050 -0.593 0.000 0.882 136 N CB 0.658 39.123 38.487 -0.036 0.000 1.425 136 N HN 0.428 nan 8.380 nan 0.000 0.517 137 W N -0.240 121.108 121.300 0.079 0.000 2.338 137 W HA 0.040 4.689 4.660 -0.017 0.000 0.304 137 W C 2.282 178.861 176.519 0.100 0.000 1.212 137 W CA 1.095 58.533 57.345 0.156 0.000 1.264 137 W CB -0.382 29.356 29.460 0.464 0.000 1.142 137 W HN 0.810 nan 8.180 nan 0.000 0.512 138 G N 0.437 109.479 108.800 0.403 0.000 2.440 138 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.218 138 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.218 138 G C 1.508 176.522 174.900 0.190 0.000 1.154 138 G CA 0.937 46.232 45.100 0.325 0.000 0.767 138 G HN 0.207 nan 8.290 nan 0.000 0.552 139 R N -0.287 120.249 120.500 0.060 0.000 2.092 139 R HA 0.105 4.434 4.340 -0.018 0.000 0.231 139 R C 2.574 178.879 176.300 0.009 0.000 1.119 139 R CA 0.891 56.926 56.100 -0.108 0.000 0.970 139 R CB -0.346 29.758 30.300 -0.327 0.000 0.864 139 R HN 0.378 nan 8.270 nan 0.000 0.440 140 I N 0.248 120.917 120.570 0.166 0.000 2.226 140 I HA -0.257 3.902 4.170 -0.018 0.000 0.245 140 I C 2.244 178.642 176.117 0.469 0.000 1.100 140 I CA 1.081 62.608 61.300 0.377 0.000 1.374 140 I CB -0.190 37.986 38.000 0.294 0.000 1.057 140 I HN -0.036 nan 8.210 nan 0.000 0.413 141 V N 1.052 121.119 119.914 0.255 0.000 2.287 141 V HA -0.332 3.777 4.120 -0.018 0.000 0.248 141 V C 2.727 178.700 176.094 -0.203 0.000 1.053 141 V CA 2.057 64.420 62.300 0.106 0.000 1.027 141 V CB -1.039 30.808 31.823 0.041 0.000 0.646 141 V HN 0.517 nan 8.190 nan 0.000 0.447 142 A N -0.437 122.135 122.820 -0.414 0.000 1.940 142 A HA -0.273 4.036 4.320 -0.018 0.000 0.219 142 A C 2.094 179.560 177.584 -0.197 0.000 1.176 142 A CA 2.192 53.796 52.037 -0.722 0.000 0.631 142 A CB -0.722 18.163 19.000 -0.192 0.000 0.814 142 A HN 0.581 nan 8.150 nan 0.000 0.446 143 F N -0.362 119.525 119.950 -0.104 0.000 2.075 143 F HA -0.142 4.374 4.527 -0.018 0.000 0.297 143 F C 1.913 177.733 175.800 0.033 0.000 1.113 143 F CA 1.774 59.787 58.000 0.021 0.000 1.218 143 F CB -0.600 38.517 39.000 0.196 0.000 0.984 143 F HN 0.200 nan 8.300 nan 0.000 0.472 144 F N 0.627 120.580 119.950 0.005 0.000 2.095 144 F HA -0.218 4.298 4.527 -0.017 0.000 0.298 144 F C 2.792 178.483 175.800 -0.183 0.000 1.104 144 F CA 1.955 59.866 58.000 -0.149 0.000 1.232 144 F CB -1.168 37.826 39.000 -0.010 0.000 0.987 144 F HN -0.074 nan 8.300 nan 0.000 0.475 145 S N -0.314 115.372 115.700 -0.024 0.000 2.399 145 S HA -0.193 4.267 4.470 -0.018 0.000 0.231 145 S C 1.807 176.382 174.600 -0.042 0.000 1.022 145 S CA 0.995 59.151 58.200 -0.074 0.000 0.983 145 S CB -0.623 62.465 63.200 -0.186 0.000 0.803 145 S HN 0.371 nan 8.310 nan 0.000 0.480 146 F N 2.627 122.453 119.950 -0.206 0.000 2.075 146 F HA 0.018 4.534 4.527 -0.018 0.000 0.297 146 F C 2.292 178.006 175.800 -0.144 0.000 1.113 146 F CA 1.354 59.245 58.000 -0.182 0.000 1.218 146 F CB -1.219 37.657 39.000 -0.207 0.000 0.984 146 F HN 0.187 nan 8.300 nan 0.000 0.472 147 G N -0.271 108.282 108.800 -0.411 0.000 2.440 147 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.218 147 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.218 147 G C 1.957 176.673 174.900 -0.306 0.000 1.154 147 G CA 0.816 45.651 45.100 -0.442 0.000 0.767 147 G HN 0.683 nan 8.290 nan 0.000 0.552 148 G N 1.094 109.780 108.800 -0.189 0.000 2.446 148 G HA2 0.009 3.959 3.960 -0.018 0.000 0.217 148 G HA3 0.009 3.959 3.960 -0.018 0.000 0.217 148 G C 2.048 176.873 174.900 -0.125 0.000 1.168 148 G CA 1.576 46.606 45.100 -0.117 0.000 0.771 148 G HN 0.688 nan 8.290 nan 0.000 0.551 149 A N -0.009 122.730 122.820 -0.136 0.000 1.969 149 A HA 0.143 4.452 4.320 -0.018 0.000 0.218 149 A C 2.305 179.800 177.584 -0.148 0.000 1.169 149 A CA 1.268 53.240 52.037 -0.108 0.000 0.635 149 A CB -0.309 18.647 19.000 -0.072 0.000 0.810 149 A HN 0.325 nan 8.150 nan 0.000 0.445 150 L N -0.377 120.682 121.223 -0.273 0.000 2.093 150 L HA -0.135 4.195 4.340 -0.018 0.000 0.208 150 L C 2.506 179.280 176.870 -0.161 0.000 1.085 150 L CA 1.548 56.231 54.840 -0.263 0.000 0.755 150 L CB -1.135 40.664 42.059 -0.433 0.000 0.904 150 L HN 0.521 nan 8.230 nan 0.000 0.435 151 C N -2.227 116.974 119.300 -0.165 0.000 2.466 151 C HA -0.072 4.378 4.460 -0.018 0.000 0.278 151 C C 2.750 177.688 174.990 -0.087 0.000 1.288 151 C CA 0.521 59.463 59.018 -0.128 0.000 1.722 151 C CB -0.641 27.019 27.740 -0.134 0.000 2.017 151 C HN 0.369 nan 8.230 nan 0.000 0.488 152 V N 0.851 120.720 119.914 -0.076 0.000 2.407 152 V HA -0.189 3.920 4.120 -0.018 0.000 0.248 152 V C 2.662 178.735 176.094 -0.035 0.000 1.055 152 V CA 1.837 64.109 62.300 -0.047 0.000 1.049 152 V CB -0.632 31.171 31.823 -0.034 0.000 0.662 152 V HN 0.514 nan 8.190 nan 0.000 0.455 153 E N 0.302 120.480 120.200 -0.037 0.000 2.051 153 E HA -0.155 4.184 4.350 -0.018 0.000 0.192 153 E C 2.517 179.109 176.600 -0.014 0.000 0.991 153 E CA 1.593 57.983 56.400 -0.016 0.000 0.799 153 E CB -0.282 29.410 29.700 -0.012 0.000 0.748 153 E HN 0.591 nan 8.360 nan 0.000 0.449 154 S N 0.340 116.022 115.700 -0.030 0.000 2.365 154 S HA -0.155 4.304 4.470 -0.018 0.000 0.225 154 S C 2.202 176.787 174.600 -0.025 0.000 1.039 154 S CA 1.441 59.625 58.200 -0.027 0.000 1.033 154 S CB -0.320 62.849 63.200 -0.051 0.000 0.887 154 S HN 0.087 nan 8.310 nan 0.000 0.447 155 V N 2.277 122.171 119.914 -0.033 0.000 2.427 155 V HA -0.142 3.967 4.120 -0.018 0.000 0.248 155 V C 2.091 178.175 176.094 -0.015 0.000 1.051 155 V CA 1.573 63.856 62.300 -0.028 0.000 1.048 155 V CB -0.698 31.104 31.823 -0.035 0.000 0.666 155 V HN 0.376 nan 8.190 nan 0.000 0.456 156 D N 0.349 120.743 120.400 -0.010 0.000 2.104 156 D HA -0.135 4.494 4.640 -0.018 0.000 0.194 156 D C 1.877 178.179 176.300 0.004 0.000 0.994 156 D CA 1.100 55.099 54.000 -0.001 0.000 0.830 156 D CB -0.174 40.630 40.800 0.006 0.000 0.959 156 D HN 0.298 nan 8.370 nan 0.000 0.452 157 K N 0.991 121.395 120.400 0.007 0.000 2.522 157 K HA 0.039 4.348 4.320 -0.018 0.000 0.194 157 K C -0.074 176.530 176.600 0.007 0.000 1.026 157 K CA -0.057 56.238 56.287 0.013 0.000 1.119 157 K CB -0.059 32.456 32.500 0.024 0.000 0.856 157 K HN 0.287 nan 8.250 nan 0.000 0.513 158 E N 0.320 120.519 120.200 -0.001 0.000 2.320 158 E HA -0.204 4.135 4.350 -0.018 0.000 0.234 158 E C -0.436 176.160 176.600 -0.006 0.000 1.183 158 E CA 0.441 56.838 56.400 -0.005 0.000 0.713 158 E CB -1.320 28.378 29.700 -0.002 0.000 1.226 158 E HN 0.314 nan 8.360 nan 0.000 0.382 159 M N -0.061 119.533 119.600 -0.010 0.000 3.075 159 M HA 0.100 4.569 4.480 -0.018 0.000 0.340 159 M C 1.227 177.510 176.300 -0.029 0.000 1.329 159 M CA -0.384 54.910 55.300 -0.010 0.000 0.778 159 M CB 0.820 33.422 32.600 0.004 0.000 1.389 159 M HN -0.006 nan 8.290 nan 0.000 0.499 160 Q N 1.207 120.986 119.800 -0.035 0.000 2.217 160 Q HA -0.148 4.181 4.340 -0.018 0.000 0.209 160 Q C 2.021 177.980 176.000 -0.068 0.000 0.988 160 Q CA 2.118 57.891 55.803 -0.051 0.000 0.878 160 Q CB -0.096 28.616 28.738 -0.044 0.000 0.909 160 Q HN 0.723 nan 8.270 nan 0.000 0.424 161 V N -1.988 117.891 119.914 -0.058 0.000 2.688 161 V HA -0.225 3.884 4.120 -0.018 0.000 0.256 161 V C 2.207 178.235 176.094 -0.110 0.000 1.084 161 V CA 1.392 63.649 62.300 -0.071 0.000 1.103 161 V CB -0.901 30.895 31.823 -0.045 0.000 0.688 161 V HN 0.222 nan 8.190 nan 0.000 0.480 162 L N -0.533 120.626 121.223 -0.106 0.000 2.291 162 L HA -0.054 4.275 4.340 -0.018 0.000 0.214 162 L C 2.609 179.322 176.870 -0.261 0.000 1.120 162 L CA 0.854 55.595 54.840 -0.165 0.000 0.799 162 L CB -0.268 41.740 42.059 -0.084 0.000 0.925 162 L HN 0.258 nan 8.230 nan 0.000 0.446 163 V N -0.051 119.744 119.914 -0.198 0.000 2.231 163 V HA -0.346 3.763 4.120 -0.018 0.000 0.248 163 V C 2.654 178.587 176.094 -0.269 0.000 1.054 163 V CA 2.309 64.483 62.300 -0.210 0.000 1.015 163 V CB -0.758 30.978 31.823 -0.146 0.000 0.638 163 V HN 0.676 nan 8.190 nan 0.000 0.444 164 S N 0.254 115.806 115.700 -0.245 0.000 2.423 164 S HA -0.175 4.285 4.470 -0.018 0.000 0.231 164 S C 1.975 176.336 174.600 -0.398 0.000 1.014 164 S CA 1.136 59.182 58.200 -0.256 0.000 0.965 164 S CB -0.442 62.648 63.200 -0.184 0.000 0.785 164 S HN 0.611 nan 8.310 nan 0.000 0.495 165 R N 0.820 120.991 120.500 -0.549 0.000 2.062 165 R HA 0.201 4.531 4.340 -0.018 0.000 0.229 165 R C 2.336 177.708 176.300 -1.546 0.000 1.128 165 R CA 1.468 56.971 56.100 -0.995 0.000 0.960 165 R CB -0.678 29.017 30.300 -1.008 0.000 0.855 165 R HN 0.424 nan 8.270 nan 0.000 0.432 166 I N 1.281 121.146 120.570 -1.174 0.000 2.264 166 I HA -0.302 3.857 4.170 -0.018 0.000 0.248 166 I C 2.676 178.447 176.117 -0.577 0.000 1.111 166 I CA 1.335 62.135 61.300 -0.833 0.000 1.382 166 I CB -0.455 37.274 38.000 -0.451 0.000 1.060 166 I HN 0.213 nan 8.210 nan 0.000 0.418 167 A N 0.729 123.276 122.820 -0.455 0.000 1.877 167 A HA -0.177 4.132 4.320 -0.018 0.000 0.216 167 A C 2.558 180.010 177.584 -0.220 0.000 1.186 167 A CA 1.939 53.811 52.037 -0.275 0.000 0.620 167 A CB -0.860 18.014 19.000 -0.209 0.000 0.822 167 A HN 0.434 nan 8.150 nan 0.000 0.443 168 A N -1.201 121.438 122.820 -0.301 0.000 1.902 168 A HA -0.125 4.184 4.320 -0.018 0.000 0.217 168 A C 1.981 179.566 177.584 0.003 0.000 1.181 168 A CA 1.456 53.401 52.037 -0.153 0.000 0.623 168 A CB -0.812 18.076 19.000 -0.186 0.000 0.818 168 A HN 0.753 nan 8.150 nan 0.000 0.443 169 W N -0.311 120.907 121.300 -0.138 0.000 2.363 169 W HA -0.073 4.577 4.660 -0.018 0.000 0.296 169 W C 2.316 178.839 176.519 0.006 0.000 1.212 169 W CA 0.859 58.112 57.345 -0.153 0.000 1.260 169 W CB -1.187 27.906 29.460 -0.611 0.000 1.131 169 W HN 0.319 nan 8.180 nan 0.000 0.530 170 M N 0.111 119.781 119.600 0.117 0.000 2.099 170 M HA -0.109 4.360 4.480 -0.018 0.000 0.262 170 M C 2.465 178.991 176.300 0.376 0.000 1.067 170 M CA 2.070 57.544 55.300 0.289 0.000 1.124 170 M CB -0.911 31.614 32.600 -0.125 0.000 1.353 170 M HN -0.081 nan 8.290 nan 0.000 0.410 171 A N 0.024 122.959 122.820 0.191 0.000 1.908 171 A HA -0.165 4.144 4.320 -0.018 0.000 0.218 171 A C 2.200 179.905 177.584 0.201 0.000 1.181 171 A CA 2.353 54.496 52.037 0.176 0.000 0.627 171 A CB -1.230 17.827 19.000 0.094 0.000 0.818 171 A HN 0.461 nan 8.150 nan 0.000 0.445 172 T N -1.685 113.003 114.554 0.224 0.000 2.622 172 T HA -0.199 4.140 4.350 -0.018 0.000 0.266 172 T C 1.809 176.637 174.700 0.212 0.000 1.047 172 T CA 1.776 63.999 62.100 0.206 0.000 1.159 172 T CB -0.501 68.522 68.868 0.260 0.000 0.863 172 T HN 0.536 nan 8.240 nan 0.000 0.422 173 Y N 1.169 121.635 120.300 0.278 0.000 2.256 173 Y HA -0.097 4.442 4.550 -0.018 0.000 0.288 173 Y C 2.068 177.990 175.900 0.036 0.000 1.155 173 Y CA 1.027 59.279 58.100 0.255 0.000 1.203 173 Y CB -0.359 38.349 38.460 0.413 0.000 0.980 173 Y HN 0.141 nan 8.280 nan 0.000 0.530 174 L N -0.262 121.080 121.223 0.199 0.000 2.027 174 L HA -0.257 4.072 4.340 -0.018 0.000 0.206 174 L C 2.179 179.041 176.870 -0.014 0.000 1.074 174 L CA 1.336 56.219 54.840 0.071 0.000 0.745 174 L CB -0.533 41.674 42.059 0.247 0.000 0.898 174 L HN 0.243 nan 8.230 nan 0.000 0.433 175 N N -0.037 118.673 118.700 0.017 0.000 2.069 175 N HA -0.189 4.541 4.740 -0.018 0.000 0.191 175 N C 1.371 176.790 175.510 -0.151 0.000 1.031 175 N CA 1.643 54.678 53.050 -0.024 0.000 0.852 175 N CB -0.376 38.114 38.487 0.005 0.000 1.018 175 N HN 0.352 nan 8.380 nan 0.000 0.423 176 D N -0.478 119.746 120.400 -0.293 0.000 2.162 176 D HA -0.025 4.604 4.640 -0.018 0.000 0.205 176 D C 1.310 177.124 176.300 -0.811 0.000 0.964 176 D CA 0.989 54.652 54.000 -0.561 0.000 0.847 176 D CB -0.169 40.178 40.800 -0.755 0.000 0.988 176 D HN 0.451 nan 8.370 nan 0.000 0.480 177 H N -0.932 117.833 119.070 -0.509 0.000 2.705 177 H HA 0.202 4.748 4.556 -0.018 0.000 0.269 177 H C 1.175 176.193 175.328 -0.517 0.000 0.998 177 H CA 0.029 55.707 56.048 -0.617 0.000 1.193 177 H CB 1.299 30.392 29.762 -1.117 0.000 1.485 177 H HN 0.020 nan 8.280 nan 0.000 0.521 178 L N 0.142 121.155 121.223 -0.350 0.000 2.685 178 L HA 0.110 4.439 4.340 -0.018 0.000 0.235 178 L C 2.322 179.145 176.870 -0.078 0.000 1.070 178 L CA 0.558 55.240 54.840 -0.262 0.000 0.888 178 L CB -0.231 41.620 42.059 -0.347 0.000 1.203 178 L HN 0.012 nan 8.230 nan 0.000 0.499 179 E N 0.962 121.128 120.200 -0.057 0.000 2.086 179 E HA -0.207 4.132 4.350 -0.018 0.000 0.200 179 E C -0.745 175.853 176.600 -0.004 0.000 1.012 179 E CA 2.125 58.530 56.400 0.008 0.000 0.812 179 E CB -1.007 28.698 29.700 0.008 0.000 0.743 179 E HN 0.230 nan 8.360 nan 0.000 0.453 180 P HA -0.167 nan 4.420 nan 0.000 0.214 180 P C 0.876 178.166 177.300 -0.017 0.000 1.163 180 P CA 1.823 64.910 63.100 -0.023 0.000 0.889 180 P CB -0.367 31.319 31.700 -0.025 0.000 0.790 181 W N 0.266 121.462 121.300 -0.174 0.000 2.335 181 W HA -0.182 4.467 4.660 -0.018 0.000 0.311 181 W C 2.072 178.430 176.519 -0.268 0.000 1.213 181 W CA 1.438 58.655 57.345 -0.212 0.000 1.274 181 W CB -0.836 28.470 29.460 -0.256 0.000 1.148 181 W HN -0.205 nan 8.180 nan 0.000 0.498 182 I N 0.326 120.934 120.570 0.062 0.000 2.208 182 I HA -0.375 3.784 4.170 -0.018 0.000 0.245 182 I C 2.490 178.485 176.117 -0.204 0.000 1.097 182 I CA 1.766 62.979 61.300 -0.145 0.000 1.363 182 I CB -0.772 37.162 38.000 -0.110 0.000 1.051 182 I HN 0.097 nan 8.210 nan 0.000 0.413 183 Q N 0.896 120.624 119.800 -0.121 0.000 2.020 183 Q HA -0.255 4.074 4.340 -0.018 0.000 0.202 183 Q C 2.079 177.988 176.000 -0.152 0.000 0.982 183 Q CA 1.854 57.607 55.803 -0.085 0.000 0.838 183 Q CB -0.273 28.439 28.738 -0.043 0.000 0.899 183 Q HN 0.444 nan 8.270 nan 0.000 0.423 184 E N -0.593 119.470 120.200 -0.228 0.000 2.267 184 E HA -0.174 4.166 4.350 -0.018 0.000 0.197 184 E C 0.494 176.869 176.600 -0.375 0.000 0.998 184 E CA 0.903 57.141 56.400 -0.269 0.000 0.830 184 E CB 0.017 29.542 29.700 -0.293 0.000 0.751 184 E HN 0.342 nan 8.360 nan 0.000 0.491 185 N N -0.811 117.554 118.700 -0.558 0.000 2.251 185 N HA 0.067 4.797 4.740 -0.018 0.000 0.217 185 N C 0.440 175.839 175.510 -0.187 0.000 1.124 185 N CA 0.708 53.406 53.050 -0.586 0.000 0.843 185 N CB 1.444 39.080 38.487 -1.419 0.000 1.024 185 N HN 0.321 nan 8.380 nan 0.000 0.501 186 G N 0.269 109.019 108.800 -0.084 0.000 2.179 186 G HA2 -0.168 3.781 3.960 -0.018 0.000 0.220 186 G HA3 -0.168 3.781 3.960 -0.018 0.000 0.220 186 G C 0.502 175.475 174.900 0.122 0.000 0.990 186 G CA 0.138 45.267 45.100 0.048 0.000 0.646 186 G HN 0.673 nan 8.290 nan 0.000 0.517 187 G N -1.528 107.343 108.800 0.118 0.000 2.894 187 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.247 187 G HA3 -0.145 3.804 3.960 -0.018 0.000 0.247 187 G C 0.729 175.770 174.900 0.234 0.000 1.442 187 G CA 0.508 45.698 45.100 0.151 0.000 0.897 187 G HN 1.053 nan 8.290 nan 0.000 0.550 188 W N -0.437 121.046 121.300 0.305 0.000 2.387 188 W HA -0.008 4.641 4.660 -0.019 0.000 0.272 188 W C 2.276 178.886 176.519 0.151 0.000 1.224 188 W CA 1.060 58.531 57.345 0.210 0.000 1.210 188 W CB -0.011 29.544 29.460 0.158 0.000 1.125 188 W HN 0.586 nan 8.180 nan 0.000 0.572 189 D N -0.839 119.748 120.400 0.311 0.000 2.178 189 D HA -0.125 4.504 4.640 -0.018 0.000 0.202 189 D C 2.027 178.405 176.300 0.131 0.000 0.974 189 D CA 1.756 55.876 54.000 0.199 0.000 0.841 189 D CB -0.688 40.201 40.800 0.148 0.000 0.953 189 D HN 0.106 nan 8.370 nan 0.000 0.478 190 T N 0.662 115.294 114.554 0.129 0.000 2.777 190 T HA -0.132 4.208 4.350 -0.018 0.000 0.266 190 T C 1.697 176.366 174.700 -0.051 0.000 1.040 190 T CA 0.481 62.631 62.100 0.083 0.000 1.141 190 T CB -0.426 68.556 68.868 0.189 0.000 0.868 190 T HN 0.108 nan 8.240 nan 0.000 0.444 191 F N 2.172 121.879 119.950 -0.404 0.000 2.095 191 F HA -0.164 4.352 4.527 -0.019 0.000 0.298 191 F C 2.211 177.930 175.800 -0.133 0.000 1.104 191 F CA 0.877 58.466 58.000 -0.685 0.000 1.232 191 F CB -0.715 37.701 39.000 -0.973 0.000 0.987 191 F HN -0.089 nan 8.300 nan 0.000 0.475 192 V N 0.744 120.646 119.914 -0.019 0.000 2.332 192 V HA -0.319 3.791 4.120 -0.018 0.000 0.248 192 V C 2.256 178.273 176.094 -0.127 0.000 1.055 192 V CA 2.389 64.651 62.300 -0.064 0.000 1.038 192 V CB -0.763 31.108 31.823 0.079 0.000 0.651 192 V HN 0.389 nan 8.190 nan 0.000 0.450 193 E N -0.100 120.050 120.200 -0.084 0.000 2.153 193 E HA -0.183 4.156 4.350 -0.018 0.000 0.194 193 E C 2.107 178.614 176.600 -0.156 0.000 0.988 193 E CA 1.159 57.508 56.400 -0.084 0.000 0.811 193 E CB -0.159 29.518 29.700 -0.038 0.000 0.746 193 E HN 0.525 nan 8.360 nan 0.000 0.466 194 L N -0.864 120.220 121.223 -0.233 0.000 2.375 194 L HA -0.035 4.295 4.340 -0.018 0.000 0.215 194 L C 1.011 177.467 176.870 -0.689 0.000 1.108 194 L CA 0.663 55.269 54.840 -0.389 0.000 0.830 194 L CB 0.215 42.065 42.059 -0.348 0.000 0.959 194 L HN 0.155 nan 8.230 nan 0.000 0.457 195 Y N -1.211 118.795 120.300 -0.490 0.000 2.610 195 Y HA 0.331 4.869 4.550 -0.019 0.000 0.254 195 Y C 1.355 177.069 175.900 -0.310 0.000 1.110 195 Y CA -0.764 57.075 58.100 -0.434 0.000 1.238 195 Y CB 0.114 38.149 38.460 -0.707 0.000 1.322 195 Y HN -0.066 nan 8.280 nan 0.000 0.547 196 G N 0.170 108.874 108.800 -0.160 0.000 2.527 196 G HA2 0.229 4.178 3.960 -0.018 0.000 0.248 196 G HA3 0.229 4.178 3.960 -0.018 0.000 0.248 196 G C 0.029 174.894 174.900 -0.058 0.000 1.231 196 G CA -0.155 44.894 45.100 -0.085 0.000 0.838 196 G HN 0.487 nan 8.290 nan 0.000 0.570 197 N N -0.331 118.348 118.700 -0.034 0.000 2.714 197 N HA -0.186 4.543 4.740 -0.018 0.000 0.253 197 N C -0.321 175.173 175.510 -0.028 0.000 1.024 197 N CA 1.273 54.303 53.050 -0.034 0.000 0.726 197 N CB -0.966 37.494 38.487 -0.044 0.000 0.908 197 N HN 0.622 nan 8.380 nan 0.000 0.542 198 N N 0.000 118.695 118.700 -0.009 0.000 1.763 198 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 198 N CA 0.000 53.054 53.050 0.006 0.000 0.885 198 N CB 0.000 38.498 38.487 0.019 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667