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 1y7o_1_G DATA FIRST_RESID 2 DATA SEQUENCE IPVVIEQTXX XERSYDIYSR LLKDRIIXLT GPVEDNXANS VIAQLLFLDA DATA SEQUENCE QDSTKDIYLY VNTPGGSVSA GLAIVDTXNF IKADVQTIVX GXAASXGTVI DATA SEQUENCE ASSGAKGKRF XLPNAEYXIH QPXXXXXXXX XXXXXXIAPE HLLKTRNTLE DATA SEQUENCE KILAENSGQS XEKVHADAER DNWXSAQETL EYGFIDEIXA NNS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.100 176.117 -0.028 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 38.024 38.000 0.040 0.000 1.214 3 P HA 0.412 nan 4.420 nan 0.000 0.272 3 P C -0.510 176.760 177.300 -0.049 0.000 1.230 3 P CA -0.277 62.787 63.100 -0.060 0.000 0.788 3 P CB 1.222 32.872 31.700 -0.083 0.000 0.949 4 V N 1.510 121.411 119.914 -0.022 0.000 2.588 4 V HA 0.318 4.437 4.120 -0.001 0.000 0.304 4 V C -0.373 175.732 176.094 0.018 0.000 1.042 4 V CA -0.652 61.654 62.300 0.010 0.000 0.877 4 V CB 2.366 34.199 31.823 0.017 0.000 0.996 4 V HN 0.258 nan 8.190 nan 0.000 0.425 5 V N 5.971 125.918 119.914 0.055 0.000 2.417 5 V HA 0.539 4.659 4.120 -0.001 0.000 0.291 5 V C -0.203 175.967 176.094 0.127 0.000 1.024 5 V CA -0.485 61.850 62.300 0.059 0.000 0.861 5 V CB 1.606 33.440 31.823 0.018 0.000 0.985 5 V HN 0.662 nan 8.190 nan 0.000 0.436 6 I N 4.310 124.931 120.570 0.084 0.000 2.359 6 I HA 0.471 4.640 4.170 -0.001 0.000 0.294 6 I C 0.128 176.302 176.117 0.094 0.000 0.987 6 I CA -0.431 60.922 61.300 0.088 0.000 1.225 6 I CB 1.239 39.266 38.000 0.045 0.000 1.366 6 I HN 0.574 nan 8.210 nan 0.000 0.466 7 E N 6.225 126.500 120.200 0.125 0.000 2.202 7 E HA 0.450 4.799 4.350 -0.001 0.000 0.272 7 E C -0.921 175.717 176.600 0.063 0.000 0.951 7 E CA -0.808 55.654 56.400 0.104 0.000 0.813 7 E CB 2.366 32.164 29.700 0.164 0.000 1.151 7 E HN 0.491 nan 8.360 nan 0.000 0.398 8 Q N 0.670 120.498 119.800 0.047 0.000 2.348 8 Q HA 0.502 4.841 4.340 -0.001 0.000 0.271 8 Q C -0.541 175.477 176.000 0.029 0.000 1.067 8 Q CA -0.522 55.299 55.803 0.031 0.000 0.839 8 Q CB 2.439 31.191 28.738 0.023 0.000 1.354 8 Q HN 0.498 nan 8.270 nan 0.000 0.447 14 R N 0.855 121.345 120.500 -0.018 0.000 2.837 14 R HA 0.696 5.035 4.340 -0.001 0.000 0.271 14 R C -1.051 175.208 176.300 -0.069 0.000 0.993 14 R CA -1.050 55.009 56.100 -0.068 0.000 0.931 14 R CB 2.044 32.274 30.300 -0.117 0.000 1.206 14 R HN 0.266 nan 8.270 nan 0.000 0.474 15 S N 1.610 117.235 115.700 -0.124 0.000 2.664 15 S HA 0.459 4.928 4.470 -0.001 0.000 0.262 15 S C -1.221 173.343 174.600 -0.061 0.000 1.229 15 S CA -0.579 57.594 58.200 -0.044 0.000 1.151 15 S CB -0.013 63.175 63.200 -0.020 0.000 1.054 15 S HN 0.372 nan 8.310 nan 0.000 0.483 16 Y N 3.046 123.346 120.300 0.001 0.000 2.300 16 Y HA 0.295 4.845 4.550 -0.001 0.000 0.328 16 Y C 1.179 177.076 175.900 -0.004 0.000 1.270 16 Y CA -0.604 57.499 58.100 0.004 0.000 1.352 16 Y CB 0.545 39.011 38.460 0.010 0.000 1.286 16 Y HN 0.617 nan 8.280 nan 0.000 0.536 17 D N 0.577 121.084 120.400 0.180 0.000 2.383 17 D HA 0.011 4.650 4.640 -0.001 0.000 0.248 17 D C 0.869 177.194 176.300 0.042 0.000 1.170 17 D CA -0.337 53.716 54.000 0.087 0.000 0.977 17 D CB 1.416 42.268 40.800 0.086 0.000 1.120 17 D HN 0.502 nan 8.370 nan 0.000 0.481 18 I N -0.028 120.481 120.570 -0.103 0.000 2.315 18 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 18 I C 1.782 177.797 176.117 -0.170 0.000 1.117 18 I CA 1.017 62.199 61.300 -0.197 0.000 1.404 18 I CB -0.606 37.199 38.000 -0.325 0.000 1.071 18 I HN 0.357 nan 8.210 nan 0.000 0.419 19 Y N 0.208 120.515 120.300 0.012 0.000 2.224 19 Y HA -0.158 4.391 4.550 -0.001 0.000 0.289 19 Y C 2.792 178.713 175.900 0.036 0.000 1.146 19 Y CA 1.467 59.577 58.100 0.017 0.000 1.182 19 Y CB -1.244 37.232 38.460 0.027 0.000 0.983 19 Y HN 0.120 nan 8.280 nan 0.000 0.524 20 S N -0.455 115.366 115.700 0.202 0.000 2.406 20 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 20 S C 2.036 176.677 174.600 0.068 0.000 1.020 20 S CA 1.132 59.451 58.200 0.199 0.000 0.965 20 S CB -0.185 63.188 63.200 0.289 0.000 0.798 20 S HN 0.287 nan 8.310 nan 0.000 0.488 21 R N 1.796 122.237 120.500 -0.099 0.000 2.092 21 R HA 0.147 4.486 4.340 -0.001 0.000 0.231 21 R C 1.914 178.095 176.300 -0.197 0.000 1.119 21 R CA 1.150 57.008 56.100 -0.403 0.000 0.970 21 R CB -0.828 29.266 30.300 -0.344 0.000 0.864 21 R HN 0.371 nan 8.270 nan 0.000 0.440 22 L N 0.061 121.246 121.223 -0.063 0.000 2.083 22 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 22 L C 2.117 179.030 176.870 0.071 0.000 1.083 22 L CA 0.804 55.649 54.840 0.008 0.000 0.752 22 L CB -0.548 41.541 42.059 0.051 0.000 0.899 22 L HN 0.248 nan 8.230 nan 0.000 0.433 23 L N 0.192 121.475 121.223 0.100 0.000 2.201 23 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 23 L C 2.449 179.415 176.870 0.159 0.000 1.105 23 L CA 1.666 56.601 54.840 0.159 0.000 0.775 23 L CB -0.635 41.536 42.059 0.187 0.000 0.913 23 L HN 0.117 nan 8.230 nan 0.000 0.440 24 K N -0.674 119.775 120.400 0.081 0.000 2.097 24 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 24 K C 0.711 177.350 176.600 0.065 0.000 1.049 24 K CA 1.494 57.824 56.287 0.071 0.000 0.933 24 K CB -0.039 32.419 32.500 -0.070 0.000 0.717 24 K HN 0.393 nan 8.250 nan 0.000 0.442 25 D N 0.788 121.220 120.400 0.052 0.000 2.325 25 D HA 0.026 4.665 4.640 -0.001 0.000 0.234 25 D C -0.213 176.194 176.300 0.179 0.000 1.122 25 D CA 0.186 54.238 54.000 0.087 0.000 0.850 25 D CB 0.226 41.054 40.800 0.046 0.000 0.921 25 D HN 0.196 nan 8.370 nan 0.000 0.513 26 R N -0.538 120.066 120.500 0.174 0.000 3.872 26 R HA -0.168 4.172 4.340 -0.001 0.000 0.341 26 R C -0.155 176.318 176.300 0.289 0.000 1.172 26 R CA 0.382 56.595 56.100 0.189 0.000 0.901 26 R CB -2.235 28.145 30.300 0.133 0.000 1.422 26 R HN 0.274 nan 8.270 nan 0.000 0.523 27 I N 1.429 122.178 120.570 0.300 0.000 2.385 27 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 27 I C 0.938 177.218 176.117 0.272 0.000 0.988 27 I CA -0.502 61.011 61.300 0.355 0.000 1.265 27 I CB 1.027 39.213 38.000 0.310 0.000 1.388 27 I HN 0.022 nan 8.210 nan 0.000 0.480 31 T N 2.718 117.269 114.554 -0.005 0.000 2.909 31 T HA 0.885 5.234 4.350 -0.001 0.000 0.299 31 T C 0.053 174.746 174.700 -0.013 0.000 1.073 31 T CA 0.707 62.805 62.100 -0.003 0.000 0.999 31 T CB 1.282 70.138 68.868 -0.019 0.000 1.098 31 T HN 2.356 nan 8.240 nan 0.000 0.477 32 G N 4.176 112.978 108.800 0.002 0.000 2.698 32 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.225 32 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.225 32 G C -3.002 171.900 174.900 0.002 0.000 1.345 32 G CA -0.682 44.419 45.100 0.002 0.000 0.871 32 G HN 0.819 nan 8.290 nan 0.000 0.540 33 P HA 0.354 nan 4.420 nan 0.000 0.265 33 P C 0.360 177.656 177.300 -0.007 0.000 1.193 33 P CA -0.355 62.744 63.100 -0.001 0.000 0.765 33 P CB 0.786 32.486 31.700 0.000 0.000 0.823 34 V N 4.216 124.124 119.914 -0.010 0.000 2.403 34 V HA 0.058 4.178 4.120 -0.001 0.000 0.265 34 V C 0.709 176.796 176.094 -0.011 0.000 1.034 34 V CA 0.639 62.932 62.300 -0.012 0.000 1.036 34 V CB -0.961 30.851 31.823 -0.019 0.000 1.032 34 V HN 0.643 nan 8.190 nan 0.000 0.478 35 E N 2.373 122.568 120.200 -0.009 0.000 2.423 35 E HA 0.475 4.824 4.350 -0.001 0.000 0.269 35 E C 0.125 176.721 176.600 -0.006 0.000 0.948 35 E CA -0.886 55.510 56.400 -0.007 0.000 0.802 35 E CB 0.616 30.312 29.700 -0.006 0.000 1.339 35 E HN 0.135 nan 8.360 nan 0.000 0.445 36 D N -0.171 120.226 120.400 -0.004 0.000 2.133 36 D HA -0.107 4.532 4.640 -0.001 0.000 0.195 36 D C 0.135 176.434 176.300 -0.002 0.000 0.997 36 D CA 1.101 55.100 54.000 -0.003 0.000 0.840 36 D CB -0.047 40.752 40.800 -0.002 0.000 0.947 36 D HN 0.297 nan 8.370 nan 0.000 0.452 40 N N 0.603 119.308 118.700 0.008 0.000 2.142 40 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 40 N C 1.844 177.364 175.510 0.017 0.000 1.023 40 N CA 1.731 54.788 53.050 0.012 0.000 0.852 40 N CB -0.053 38.438 38.487 0.007 0.000 0.998 40 N HN 0.417 nan 8.380 nan 0.000 0.424 41 S N -0.549 115.156 115.700 0.010 0.000 2.370 41 S HA -0.068 4.401 4.470 -0.001 0.000 0.226 41 S C 1.864 176.480 174.600 0.027 0.000 1.033 41 S CA 0.879 59.086 58.200 0.011 0.000 1.011 41 S CB -0.293 62.904 63.200 -0.005 0.000 0.852 41 S HN 0.111 nan 8.310 nan 0.000 0.457 42 V N 1.381 121.311 119.914 0.026 0.000 2.453 42 V HA -0.059 4.061 4.120 -0.001 0.000 0.247 42 V C 2.122 178.250 176.094 0.057 0.000 1.048 42 V CA 1.540 63.865 62.300 0.042 0.000 1.049 42 V CB -0.463 31.379 31.823 0.033 0.000 0.672 42 V HN 0.484 nan 8.190 nan 0.000 0.457 43 I N 0.179 120.779 120.570 0.050 0.000 2.353 43 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 43 I C 2.601 178.766 176.117 0.080 0.000 1.119 43 I CA 1.282 62.618 61.300 0.061 0.000 1.417 43 I CB -0.450 37.577 38.000 0.046 0.000 1.078 43 I HN 0.268 nan 8.210 nan 0.000 0.421 44 A N 0.060 122.923 122.820 0.072 0.000 1.902 44 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 44 A C 2.239 179.907 177.584 0.140 0.000 1.181 44 A CA 1.547 53.637 52.037 0.089 0.000 0.623 44 A CB -0.597 18.434 19.000 0.051 0.000 0.818 44 A HN 0.422 nan 8.150 nan 0.000 0.443 45 Q N -0.477 119.399 119.800 0.126 0.000 2.061 45 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 45 Q C 2.104 178.223 176.000 0.197 0.000 0.984 45 Q CA 1.604 57.517 55.803 0.183 0.000 0.846 45 Q CB -0.328 28.492 28.738 0.137 0.000 0.902 45 Q HN 0.694 nan 8.270 nan 0.000 0.421 46 L N 0.118 121.419 121.223 0.131 0.000 1.994 46 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 46 L C 2.302 179.228 176.870 0.094 0.000 1.071 46 L CA 1.085 55.982 54.840 0.095 0.000 0.745 46 L CB -0.477 41.630 42.059 0.079 0.000 0.892 46 L HN 0.294 nan 8.230 nan 0.000 0.431 47 L N -1.264 120.034 121.223 0.126 0.000 2.079 47 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 47 L C 2.566 179.515 176.870 0.132 0.000 1.081 47 L CA 1.225 56.143 54.840 0.129 0.000 0.752 47 L CB -0.592 41.555 42.059 0.147 0.000 0.896 47 L HN 0.234 nan 8.230 nan 0.000 0.433 48 F N 0.665 120.642 119.950 0.044 0.000 2.163 48 F HA -0.128 4.398 4.527 -0.001 0.000 0.297 48 F C 2.091 177.912 175.800 0.034 0.000 1.094 48 F CA 1.320 59.344 58.000 0.040 0.000 1.290 48 F CB -0.156 38.871 39.000 0.045 0.000 1.017 48 F HN -0.142 nan 8.300 nan 0.000 0.483 49 L N 0.012 121.111 121.223 -0.205 0.000 2.109 49 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 49 L C 2.166 178.891 176.870 -0.241 0.000 1.086 49 L CA 1.605 56.263 54.840 -0.303 0.000 0.760 49 L CB -0.824 41.187 42.059 -0.080 0.000 0.910 49 L HN 0.124 nan 8.230 nan 0.000 0.437 50 D N 0.202 120.518 120.400 -0.140 0.000 2.144 50 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 50 D C 2.129 178.352 176.300 -0.128 0.000 0.984 50 D CA 1.378 55.308 54.000 -0.117 0.000 0.834 50 D CB 0.198 40.949 40.800 -0.082 0.000 0.955 50 D HN 0.242 nan 8.370 nan 0.000 0.465 51 A N -0.090 122.651 122.820 -0.131 0.000 1.897 51 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 51 A C 2.191 179.684 177.584 -0.151 0.000 1.181 51 A CA 1.163 53.138 52.037 -0.104 0.000 0.620 51 A CB -0.596 18.376 19.000 -0.047 0.000 0.821 51 A HN 0.268 nan 8.150 nan 0.000 0.443 52 Q N -1.299 118.329 119.800 -0.287 0.000 2.135 52 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 52 Q C -0.537 175.362 176.000 -0.167 0.000 0.981 52 Q CA 1.467 57.098 55.803 -0.286 0.000 0.856 52 Q CB 0.147 28.576 28.738 -0.515 0.000 0.902 52 Q HN 0.572 nan 8.270 nan 0.000 0.425 53 D N -1.803 118.504 120.400 -0.155 0.000 2.251 53 D HA 0.003 4.643 4.640 -0.001 0.000 0.210 53 D C -0.128 176.113 176.300 -0.099 0.000 1.304 53 D CA 0.114 54.052 54.000 -0.103 0.000 0.912 53 D CB 0.542 41.292 40.800 -0.083 0.000 1.553 53 D HN 0.019 nan 8.370 nan 0.000 0.526 54 S N 0.582 116.228 115.700 -0.089 0.000 2.561 54 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 54 S C 1.702 176.254 174.600 -0.080 0.000 0.977 54 S CA 1.210 59.354 58.200 -0.093 0.000 0.926 54 S CB -0.183 62.959 63.200 -0.096 0.000 0.769 54 S HN 0.508 nan 8.310 nan 0.000 0.533 55 T N -0.144 114.371 114.554 -0.065 0.000 2.894 55 T HA 0.164 4.513 4.350 -0.001 0.000 0.258 55 T C 0.702 175.371 174.700 -0.051 0.000 1.043 55 T CA 0.199 62.268 62.100 -0.051 0.000 1.141 55 T CB -0.419 68.427 68.868 -0.036 0.000 0.873 55 T HN 0.311 nan 8.240 nan 0.000 0.449 56 K N 2.032 122.400 120.400 -0.054 0.000 2.202 56 K HA 0.301 4.620 4.320 -0.001 0.000 0.264 56 K C -0.705 175.830 176.600 -0.108 0.000 1.010 56 K CA -0.652 55.604 56.287 -0.052 0.000 0.940 56 K CB 0.403 32.885 32.500 -0.029 0.000 0.983 56 K HN 0.236 nan 8.250 nan 0.000 0.475 57 D N 1.125 121.429 120.400 -0.159 0.000 2.358 57 D HA 0.250 4.890 4.640 -0.001 0.000 0.244 57 D C -0.021 175.961 176.300 -0.530 0.000 1.163 57 D CA -0.035 53.770 54.000 -0.326 0.000 0.945 57 D CB 0.661 41.225 40.800 -0.393 0.000 1.152 57 D HN 0.248 nan 8.370 nan 0.000 0.451 58 I N 0.986 121.247 120.570 -0.515 0.000 2.474 58 I HA 0.236 4.405 4.170 -0.001 0.000 0.294 58 I C -0.924 174.886 176.117 -0.512 0.000 1.005 58 I CA -0.876 60.175 61.300 -0.415 0.000 1.113 58 I CB 1.169 39.077 38.000 -0.154 0.000 1.289 58 I HN 0.177 nan 8.210 nan 0.000 0.436 59 Y N 6.223 126.550 120.300 0.044 0.000 2.402 59 Y HA 0.450 4.999 4.550 -0.001 0.000 0.332 59 Y C -0.415 175.490 175.900 0.008 0.000 0.960 59 Y CA -0.792 57.303 58.100 -0.008 0.000 1.228 59 Y CB 1.187 39.649 38.460 0.004 0.000 1.120 59 Y HN 0.331 nan 8.280 nan 0.000 0.491 60 L N 5.062 126.322 121.223 0.062 0.000 2.264 60 L HA 0.472 4.811 4.340 -0.001 0.000 0.287 60 L C -1.437 175.457 176.870 0.040 0.000 1.039 60 L CA -0.687 54.208 54.840 0.093 0.000 0.829 60 L CB -0.219 41.879 42.059 0.065 0.000 1.211 60 L HN 0.421 nan 8.230 nan 0.000 0.427 61 Y N 4.014 124.390 120.300 0.127 0.000 2.336 61 Y HA 0.484 5.033 4.550 -0.001 0.000 0.335 61 Y C 0.088 176.040 175.900 0.087 0.000 1.046 61 Y CA -0.342 57.826 58.100 0.114 0.000 1.198 61 Y CB 1.357 39.878 38.460 0.102 0.000 1.182 61 Y HN 0.252 nan 8.280 nan 0.000 0.502 62 V N 4.186 124.225 119.914 0.208 0.000 2.378 62 V HA 0.323 4.442 4.120 -0.001 0.000 0.288 62 V C -0.725 175.446 176.094 0.130 0.000 1.016 62 V CA -0.821 61.559 62.300 0.134 0.000 0.840 62 V CB 1.418 33.299 31.823 0.096 0.000 0.994 62 V HN 0.736 nan 8.190 nan 0.000 0.431 63 N N 2.904 121.664 118.700 0.100 0.000 2.648 63 N HA 0.423 5.162 4.740 -0.001 0.000 0.261 63 N C -1.034 174.509 175.510 0.055 0.000 1.138 63 N CA -0.035 53.066 53.050 0.085 0.000 0.804 63 N CB 1.776 40.316 38.487 0.087 0.000 1.237 63 N HN 0.658 nan 8.380 nan 0.000 0.532 64 T N 2.302 116.884 114.554 0.045 0.000 2.993 64 T HA 0.453 4.803 4.350 -0.001 0.000 0.312 64 T C -2.300 172.417 174.700 0.029 0.000 1.115 64 T CA -1.355 60.761 62.100 0.027 0.000 1.027 64 T CB 1.473 70.345 68.868 0.008 0.000 1.116 64 T HN 0.223 nan 8.240 nan 0.000 0.464 65 P HA 0.278 nan 4.420 nan 0.000 0.237 65 P C 0.885 178.186 177.300 0.001 0.000 1.178 65 P CA 0.998 64.125 63.100 0.046 0.000 0.766 65 P CB -0.302 31.429 31.700 0.051 0.000 0.876 66 G N -1.373 107.413 108.800 -0.023 0.000 2.500 66 G HA2 0.314 4.273 3.960 -0.001 0.000 0.209 66 G HA3 0.314 4.273 3.960 -0.001 0.000 0.209 66 G C -0.200 174.683 174.900 -0.030 0.000 1.283 66 G CA -0.212 44.860 45.100 -0.046 0.000 0.960 66 G HN 0.618 nan 8.290 nan 0.000 0.528 67 G N -1.787 106.991 108.800 -0.036 0.000 2.403 67 G HA2 0.612 4.571 3.960 -0.001 0.000 0.223 67 G HA3 0.612 4.571 3.960 -0.001 0.000 0.223 67 G C 0.312 175.192 174.900 -0.033 0.000 1.287 67 G CA 0.873 45.957 45.100 -0.026 0.000 0.982 67 G HN 2.542 nan 8.290 nan 0.000 0.471 68 S N 0.103 115.788 115.700 -0.025 0.000 2.537 68 S HA 0.372 4.841 4.470 -0.001 0.000 0.286 68 S C 1.514 176.094 174.600 -0.032 0.000 1.299 68 S CA 0.329 58.514 58.200 -0.026 0.000 1.067 68 S CB 1.475 64.666 63.200 -0.016 0.000 0.864 68 S HN 1.344 nan 8.310 nan 0.000 0.494 69 V N 3.679 123.568 119.914 -0.041 0.000 2.270 69 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 69 V C 2.905 178.983 176.094 -0.027 0.000 1.043 69 V CA 2.230 64.503 62.300 -0.046 0.000 1.014 69 V CB -1.450 30.334 31.823 -0.066 0.000 0.645 69 V HN 1.097 nan 8.190 nan 0.000 0.447 70 S N 0.359 116.050 115.700 -0.016 0.000 2.393 70 S HA -0.357 4.113 4.470 -0.001 0.000 0.235 70 S C 2.074 176.671 174.600 -0.004 0.000 1.061 70 S CA 2.601 60.801 58.200 -0.001 0.000 1.129 70 S CB -0.556 62.648 63.200 0.008 0.000 1.011 70 S HN 0.664 nan 8.310 nan 0.000 0.436 71 A N 0.661 123.477 122.820 -0.007 0.000 1.930 71 A HA 0.199 4.519 4.320 -0.001 0.000 0.217 71 A C 2.461 180.041 177.584 -0.006 0.000 1.175 71 A CA 1.752 53.786 52.037 -0.005 0.000 0.627 71 A CB -1.689 17.307 19.000 -0.006 0.000 0.815 71 A HN 0.734 nan 8.150 nan 0.000 0.443 72 G N -0.375 108.417 108.800 -0.013 0.000 2.442 72 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.219 72 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.219 72 G C 1.334 176.230 174.900 -0.008 0.000 1.141 72 G CA 1.190 46.281 45.100 -0.015 0.000 0.763 72 G HN 0.350 nan 8.290 nan 0.000 0.554 73 L N 1.063 122.281 121.223 -0.008 0.000 2.156 73 L HA 0.263 4.603 4.340 -0.001 0.000 0.208 73 L C 3.156 180.029 176.870 0.005 0.000 1.095 73 L CA 1.209 56.048 54.840 -0.002 0.000 0.770 73 L CB -0.952 41.105 42.059 -0.003 0.000 0.914 73 L HN 0.286 nan 8.230 nan 0.000 0.439 74 A N -0.458 122.364 122.820 0.003 0.000 1.933 74 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 74 A C 2.304 179.898 177.584 0.016 0.000 1.175 74 A CA 1.620 53.660 52.037 0.005 0.000 0.628 74 A CB -0.571 18.430 19.000 0.002 0.000 0.814 74 A HN 0.377 nan 8.150 nan 0.000 0.444 75 I N -0.657 119.923 120.570 0.016 0.000 2.252 75 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 75 I C 2.337 178.474 176.117 0.032 0.000 1.102 75 I CA 1.000 62.316 61.300 0.026 0.000 1.385 75 I CB -0.336 37.676 38.000 0.019 0.000 1.064 75 I HN 0.147 nan 8.210 nan 0.000 0.414 76 V N 0.832 120.761 119.914 0.025 0.000 2.295 76 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 76 V C 2.019 178.140 176.094 0.044 0.000 1.049 76 V CA 2.038 64.356 62.300 0.030 0.000 1.024 76 V CB -0.633 31.202 31.823 0.021 0.000 0.648 76 V HN 0.390 nan 8.190 nan 0.000 0.447 77 D N -0.456 119.969 120.400 0.041 0.000 2.178 77 D HA -0.055 4.584 4.640 -0.001 0.000 0.202 77 D C 1.352 177.712 176.300 0.100 0.000 0.974 77 D CA 0.789 54.822 54.000 0.055 0.000 0.841 77 D CB -0.255 40.559 40.800 0.022 0.000 0.953 77 D HN 0.403 nan 8.370 nan 0.000 0.478 81 F N 3.849 123.799 119.950 -0.001 0.000 2.123 81 F HA 0.356 4.882 4.527 -0.001 0.000 0.289 81 F C 1.016 176.814 175.800 -0.004 0.000 1.099 81 F CA 0.120 58.120 58.000 -0.001 0.000 1.234 81 F CB -0.316 38.685 39.000 0.002 0.000 1.034 81 F HN -0.041 nan 8.300 nan 0.000 0.479 82 I N 0.504 120.943 120.570 -0.219 0.000 3.003 82 I HA -0.046 4.123 4.170 -0.001 0.000 0.294 82 I C 1.238 177.197 176.117 -0.263 0.000 1.237 82 I CA -0.321 60.782 61.300 -0.327 0.000 1.417 82 I CB 0.423 38.364 38.000 -0.097 0.000 1.340 82 I HN 0.120 nan 8.210 nan 0.000 0.594 83 K N 4.047 124.294 120.400 -0.256 0.000 2.062 83 K HA 0.085 4.405 4.320 -0.001 0.000 0.205 83 K C 0.984 177.511 176.600 -0.122 0.000 1.051 83 K CA 1.124 57.303 56.287 -0.180 0.000 0.941 83 K CB -0.458 31.944 32.500 -0.165 0.000 0.719 83 K HN 0.864 nan 8.250 nan 0.000 0.440 84 A N 3.048 125.799 122.820 -0.115 0.000 2.548 84 A HA -0.008 4.311 4.320 -0.001 0.000 0.247 84 A C -0.566 176.963 177.584 -0.093 0.000 1.067 84 A CA -0.170 51.806 52.037 -0.101 0.000 0.757 84 A CB -0.181 18.754 19.000 -0.108 0.000 0.996 84 A HN 0.145 nan 8.150 nan 0.000 0.504 85 D N 1.304 121.653 120.400 -0.086 0.000 2.533 85 D HA 0.239 4.879 4.640 -0.001 0.000 0.236 85 D C -0.167 176.072 176.300 -0.101 0.000 1.137 85 D CA 0.747 54.701 54.000 -0.076 0.000 0.867 85 D CB 0.604 41.367 40.800 -0.062 0.000 1.170 85 D HN 0.172 nan 8.370 nan 0.000 0.474 86 V N 4.489 124.360 119.914 -0.070 0.000 2.311 86 V HA 0.123 4.242 4.120 -0.001 0.000 0.275 86 V C 0.401 176.473 176.094 -0.037 0.000 1.022 86 V CA -0.720 61.539 62.300 -0.068 0.000 0.830 86 V CB 0.884 32.690 31.823 -0.028 0.000 1.012 86 V HN 0.369 nan 8.190 nan 0.000 0.452 87 Q N 2.586 122.363 119.800 -0.037 0.000 2.354 87 Q HA 0.502 4.841 4.340 -0.001 0.000 0.244 87 Q C 0.204 176.246 176.000 0.069 0.000 0.969 87 Q CA -0.278 55.572 55.803 0.077 0.000 0.885 87 Q CB 1.274 30.165 28.738 0.254 0.000 1.241 87 Q HN 0.821 nan 8.270 nan 0.000 0.461 88 T N -1.256 113.351 114.554 0.088 0.000 2.861 88 T HA 0.702 5.052 4.350 -0.001 0.000 0.287 88 T C -0.542 174.221 174.700 0.106 0.000 1.003 88 T CA -0.759 61.377 62.100 0.061 0.000 0.977 88 T CB 0.702 69.605 68.868 0.058 0.000 0.996 88 T HN 0.362 nan 8.240 nan 0.000 0.448 89 I N 3.129 123.701 120.570 0.003 0.000 2.411 89 I HA 0.418 4.587 4.170 -0.001 0.000 0.284 89 I C 0.131 176.325 176.117 0.129 0.000 1.012 89 I CA -0.718 60.607 61.300 0.042 0.000 1.119 89 I CB 1.809 39.641 38.000 -0.279 0.000 1.261 89 I HN 0.541 nan 8.210 nan 0.000 0.448 95 A N 1.761 124.489 122.820 -0.154 0.000 2.356 95 A HA 0.971 5.291 4.320 -0.001 0.000 0.323 95 A C 0.640 178.084 177.584 -0.233 0.000 1.119 95 A CA 0.278 52.172 52.037 -0.238 0.000 0.790 95 A CB 0.450 19.379 19.000 -0.118 0.000 1.273 95 A HN 2.490 nan 8.150 nan 0.000 0.452 99 T N 0.302 114.638 114.554 -0.362 0.000 2.896 99 T HA 0.065 4.414 4.350 -0.001 0.000 0.263 99 T C 2.290 176.852 174.700 -0.229 0.000 1.050 99 T CA 1.725 63.534 62.100 -0.485 0.000 1.140 99 T CB -0.287 68.051 68.868 -0.883 0.000 0.877 99 T HN 0.156 nan 8.240 nan 0.000 0.457 100 V N 1.729 121.533 119.914 -0.184 0.000 2.332 100 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 100 V C 2.653 178.728 176.094 -0.032 0.000 1.055 100 V CA 1.741 63.990 62.300 -0.085 0.000 1.038 100 V CB -0.712 31.065 31.823 -0.077 0.000 0.651 100 V HN 0.490 nan 8.190 nan 0.000 0.450 101 I N 0.225 120.771 120.570 -0.040 0.000 2.193 101 I HA -0.165 4.004 4.170 -0.001 0.000 0.240 101 I C 2.653 178.784 176.117 0.023 0.000 1.084 101 I CA 1.468 62.765 61.300 -0.005 0.000 1.365 101 I CB -0.579 37.415 38.000 -0.010 0.000 1.064 101 I HN 0.264 nan 8.210 nan 0.000 0.410 102 A N 0.587 123.426 122.820 0.031 0.000 1.930 102 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 102 A C 2.460 180.109 177.584 0.109 0.000 1.175 102 A CA 1.979 54.066 52.037 0.083 0.000 0.627 102 A CB -0.766 18.314 19.000 0.133 0.000 0.815 102 A HN 0.518 nan 8.150 nan 0.000 0.443 103 S N -0.750 115.031 115.700 0.134 0.000 2.453 103 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 103 S C 1.578 176.250 174.600 0.120 0.000 1.005 103 S CA 1.223 59.532 58.200 0.183 0.000 0.949 103 S CB -0.451 62.917 63.200 0.280 0.000 0.774 103 S HN 0.334 nan 8.310 nan 0.000 0.510 104 S N 1.649 117.397 115.700 0.079 0.000 2.660 104 S HA 0.310 4.779 4.470 -0.001 0.000 0.223 104 S C 1.085 175.707 174.600 0.037 0.000 0.963 104 S CA 0.156 58.390 58.200 0.056 0.000 0.932 104 S CB -0.543 62.683 63.200 0.043 0.000 0.775 104 S HN 0.764 nan 8.310 nan 0.000 0.531 105 G N 1.108 109.929 108.800 0.034 0.000 2.569 105 G HA2 0.499 4.458 3.960 -0.001 0.000 0.249 105 G HA3 0.499 4.458 3.960 -0.001 0.000 0.249 105 G C 0.021 174.918 174.900 -0.005 0.000 1.216 105 G CA -0.453 44.654 45.100 0.013 0.000 0.845 105 G HN 0.437 nan 8.290 nan 0.000 0.568 106 A N 1.332 124.142 122.820 -0.016 0.000 2.545 106 A HA 0.254 4.573 4.320 -0.001 0.000 0.253 106 A C 0.859 178.417 177.584 -0.042 0.000 1.074 106 A CA 0.205 52.227 52.037 -0.024 0.000 0.760 106 A CB -0.059 18.925 19.000 -0.026 0.000 1.005 106 A HN 0.650 nan 8.150 nan 0.000 0.506 107 K N 1.428 121.806 120.400 -0.036 0.000 2.485 107 K HA 0.329 4.648 4.320 -0.001 0.000 0.277 107 K C 1.331 177.892 176.600 -0.066 0.000 0.990 107 K CA 0.983 57.239 56.287 -0.051 0.000 0.994 107 K CB 0.268 32.748 32.500 -0.032 0.000 0.906 107 K HN 1.387 nan 8.250 nan 0.000 0.488 108 G N 2.169 110.910 108.800 -0.099 0.000 2.253 108 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 108 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 108 G C 0.308 175.090 174.900 -0.197 0.000 0.998 108 G CA 0.321 45.357 45.100 -0.106 0.000 0.621 108 G HN 0.588 nan 8.290 nan 0.000 0.524 109 K N 0.015 120.255 120.400 -0.267 0.000 3.012 109 K HA 0.308 4.627 4.320 -0.001 0.000 0.207 109 K C 0.157 176.421 176.600 -0.561 0.000 1.130 109 K CA -0.376 55.690 56.287 -0.368 0.000 1.021 109 K CB 0.863 33.368 32.500 0.008 0.000 0.736 109 K HN 0.217 nan 8.250 nan 0.000 0.448 110 R N 0.780 120.860 120.500 -0.700 0.000 2.288 110 R HA 0.401 4.740 4.340 -0.001 0.000 0.326 110 R C -0.847 175.124 176.300 -0.549 0.000 0.959 110 R CA -0.389 55.460 56.100 -0.419 0.000 0.834 110 R CB 0.614 30.814 30.300 -0.166 0.000 1.157 110 R HN -0.030 nan 8.270 nan 0.000 0.470 114 P HA -0.096 nan 4.420 nan 0.000 0.216 114 P C 0.511 177.844 177.300 0.055 0.000 1.150 114 P CA 1.369 64.504 63.100 0.058 0.000 0.843 114 P CB 0.152 31.878 31.700 0.044 0.000 0.787 115 N N -0.899 117.831 118.700 0.051 0.000 2.235 115 N HA 0.189 4.928 4.740 -0.001 0.000 0.209 115 N C 0.518 176.055 175.510 0.045 0.000 1.122 115 N CA -0.043 53.030 53.050 0.038 0.000 0.845 115 N CB 0.369 38.868 38.487 0.020 0.000 1.004 115 N HN 0.100 nan 8.380 nan 0.000 0.499 116 A N 0.960 123.827 122.820 0.078 0.000 2.366 116 A HA 0.263 4.583 4.320 -0.001 0.000 0.249 116 A C 0.403 178.070 177.584 0.138 0.000 1.084 116 A CA 0.055 52.156 52.037 0.107 0.000 0.794 116 A CB 0.761 19.851 19.000 0.150 0.000 1.034 116 A HN 0.132 nan 8.150 nan 0.000 0.491 117 E N -0.863 119.444 120.200 0.179 0.000 2.299 117 E HA 0.535 4.885 4.350 -0.001 0.000 0.265 117 E C -1.732 175.180 176.600 0.520 0.000 0.911 117 E CA -0.344 56.244 56.400 0.313 0.000 0.789 117 E CB 2.019 31.816 29.700 0.162 0.000 1.246 117 E HN 0.627 nan 8.360 nan 0.000 0.427 121 H N 4.925 123.846 119.070 -0.249 0.000 3.115 121 H HA 0.182 4.738 4.556 -0.001 0.000 0.324 121 H C -0.387 174.837 175.328 -0.173 0.000 1.007 121 H CA 1.573 57.508 56.048 -0.189 0.000 1.385 121 H CB 0.704 30.340 29.762 -0.211 0.000 1.351 121 H HN 0.267 nan 8.280 nan 0.000 0.592 122 Q N 6.810 126.186 119.800 -0.706 0.000 2.401 122 Q HA 0.271 4.611 4.340 -0.001 0.000 0.260 122 Q C -2.213 173.469 176.000 -0.530 0.000 1.034 122 Q CA -1.954 53.575 55.803 -0.458 0.000 0.737 122 Q CB 1.397 29.973 28.738 -0.270 0.000 1.227 122 Q HN 0.681 nan 8.270 nan 0.000 0.488 139 A N 2.997 125.865 122.820 0.080 0.000 2.351 139 A HA 0.744 5.064 4.320 -0.001 0.000 0.257 139 A C -1.984 175.637 177.584 0.062 0.000 1.087 139 A CA -1.220 50.853 52.037 0.060 0.000 0.798 139 A CB -0.310 18.721 19.000 0.052 0.000 1.033 139 A HN 0.723 nan 8.150 nan 0.000 0.488 140 P HA -0.047 nan 4.420 nan 0.000 0.222 140 P C 0.541 177.856 177.300 0.026 0.000 1.153 140 P CA 1.202 64.315 63.100 0.021 0.000 0.798 140 P CB 0.162 31.871 31.700 0.014 0.000 0.796 141 E N -1.918 118.308 120.200 0.043 0.000 2.358 141 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 141 E C 1.941 178.593 176.600 0.086 0.000 1.010 141 E CA 0.461 56.887 56.400 0.043 0.000 0.856 141 E CB -0.754 28.965 29.700 0.032 0.000 0.795 141 E HN 0.495 nan 8.360 nan 0.000 0.504 142 H N 0.863 119.924 119.070 -0.015 0.000 2.333 142 H HA 0.018 4.573 4.556 -0.001 0.000 0.302 142 H C 1.974 177.290 175.328 -0.020 0.000 1.075 142 H CA 0.839 56.877 56.048 -0.017 0.000 1.348 142 H CB 0.101 29.854 29.762 -0.015 0.000 1.393 142 H HN 0.117 nan 8.280 nan 0.000 0.509 143 L N 0.827 121.976 121.223 -0.124 0.000 2.043 143 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 143 L C 2.751 179.551 176.870 -0.116 0.000 1.075 143 L CA 0.868 55.597 54.840 -0.185 0.000 0.752 143 L CB -0.417 41.579 42.059 -0.105 0.000 0.891 143 L HN 0.398 nan 8.230 nan 0.000 0.432 144 L N -0.447 120.743 121.223 -0.056 0.000 1.994 144 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 144 L C 2.699 179.541 176.870 -0.046 0.000 1.071 144 L CA 1.607 56.419 54.840 -0.045 0.000 0.745 144 L CB -0.636 41.408 42.059 -0.024 0.000 0.892 144 L HN 0.295 nan 8.230 nan 0.000 0.431 145 K N -0.167 120.225 120.400 -0.013 0.000 2.009 145 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 145 K C 2.113 178.702 176.600 -0.017 0.000 1.049 145 K CA 2.308 58.598 56.287 0.005 0.000 0.929 145 K CB -0.175 32.364 32.500 0.065 0.000 0.714 145 K HN 0.482 nan 8.250 nan 0.000 0.440 146 T N -0.806 113.719 114.554 -0.048 0.000 2.759 146 T HA -0.174 4.176 4.350 -0.001 0.000 0.269 146 T C 1.968 176.620 174.700 -0.080 0.000 1.042 146 T CA 1.002 63.054 62.100 -0.080 0.000 1.140 146 T CB -0.236 68.520 68.868 -0.187 0.000 0.864 146 T HN 0.198 nan 8.240 nan 0.000 0.455 147 R N 1.201 121.646 120.500 -0.091 0.000 2.092 147 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 147 R C 2.406 178.668 176.300 -0.063 0.000 1.119 147 R CA 1.229 57.280 56.100 -0.082 0.000 0.970 147 R CB -0.393 29.858 30.300 -0.082 0.000 0.864 147 R HN 0.580 nan 8.270 nan 0.000 0.440 148 N N -0.754 117.905 118.700 -0.068 0.000 2.120 148 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 148 N C 1.420 176.910 175.510 -0.033 0.000 1.024 148 N CA 1.663 54.673 53.050 -0.066 0.000 0.852 148 N CB -0.065 38.378 38.487 -0.074 0.000 1.003 148 N HN 0.159 nan 8.380 nan 0.000 0.424 149 T N 1.862 116.400 114.554 -0.026 0.000 2.759 149 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 149 T C 2.011 176.706 174.700 -0.008 0.000 1.042 149 T CA 0.845 62.938 62.100 -0.011 0.000 1.140 149 T CB -0.123 68.741 68.868 -0.007 0.000 0.864 149 T HN 0.161 nan 8.240 nan 0.000 0.455 150 L N 0.328 121.537 121.223 -0.023 0.000 2.109 150 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 150 L C 2.643 179.514 176.870 0.001 0.000 1.086 150 L CA 1.207 56.032 54.840 -0.024 0.000 0.760 150 L CB -0.471 41.554 42.059 -0.057 0.000 0.910 150 L HN 0.280 nan 8.230 nan 0.000 0.437 151 E N 0.172 120.378 120.200 0.010 0.000 2.204 151 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 151 E C 2.072 178.715 176.600 0.072 0.000 0.989 151 E CA 0.827 57.261 56.400 0.056 0.000 0.824 151 E CB 0.051 29.787 29.700 0.059 0.000 0.756 151 E HN 0.330 nan 8.360 nan 0.000 0.477 152 K N 1.059 121.483 120.400 0.041 0.000 2.116 152 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 152 K C 1.971 178.604 176.600 0.055 0.000 1.052 152 K CA 0.717 57.028 56.287 0.040 0.000 0.952 152 K CB 0.089 32.599 32.500 0.017 0.000 0.729 152 K HN 0.057 nan 8.250 nan 0.000 0.446 153 I N 1.302 121.903 120.570 0.053 0.000 2.286 153 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 153 I C 2.247 178.430 176.117 0.111 0.000 1.104 153 I CA 0.779 62.117 61.300 0.063 0.000 1.397 153 I CB -0.130 37.895 38.000 0.042 0.000 1.072 153 I HN 0.115 nan 8.210 nan 0.000 0.417 154 L N 0.556 121.859 121.223 0.134 0.000 2.012 154 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 154 L C 2.844 179.913 176.870 0.332 0.000 1.073 154 L CA 1.560 56.559 54.840 0.264 0.000 0.748 154 L CB -0.669 41.530 42.059 0.234 0.000 0.891 154 L HN 0.271 nan 8.230 nan 0.000 0.431 155 A N -0.363 122.584 122.820 0.213 0.000 1.902 155 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 155 A C 2.136 179.773 177.584 0.088 0.000 1.181 155 A CA 1.649 53.774 52.037 0.147 0.000 0.623 155 A CB -0.443 18.617 19.000 0.100 0.000 0.818 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 E N -0.139 120.110 120.200 0.081 0.000 2.077 156 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 156 E C 1.812 178.448 176.600 0.060 0.000 0.989 156 E CA 1.139 57.571 56.400 0.053 0.000 0.800 156 E CB -0.202 29.527 29.700 0.048 0.000 0.746 156 E HN 0.517 nan 8.360 nan 0.000 0.452 157 N N 0.332 119.097 118.700 0.109 0.000 2.104 157 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 157 N C 1.940 177.507 175.510 0.095 0.000 1.024 157 N CA 1.718 54.846 53.050 0.129 0.000 0.853 157 N CB -0.207 38.413 38.487 0.221 0.000 1.008 157 N HN 0.147 nan 8.380 nan 0.000 0.424 158 S N -1.809 113.929 115.700 0.063 0.000 2.503 158 S HA 0.264 4.734 4.470 -0.001 0.000 0.217 158 S C 1.408 175.923 174.600 -0.143 0.000 0.999 158 S CA 0.644 58.768 58.200 -0.126 0.000 0.914 158 S CB 0.515 63.450 63.200 -0.442 0.000 0.782 158 S HN 0.398 nan 8.310 nan 0.000 0.520 159 G N 0.721 109.473 108.800 -0.081 0.000 2.141 159 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 159 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 159 G C -0.141 174.690 174.900 -0.115 0.000 0.982 159 G CA 0.050 45.097 45.100 -0.088 0.000 0.662 159 G HN 0.519 nan 8.290 nan 0.000 0.527 160 Q N 0.415 120.138 119.800 -0.129 0.000 2.204 160 Q HA 0.664 5.004 4.340 -0.001 0.000 0.254 160 Q C 0.933 176.898 176.000 -0.059 0.000 0.981 160 Q CA 0.178 55.891 55.803 -0.149 0.000 0.897 160 Q CB 1.591 30.176 28.738 -0.255 0.000 1.273 160 Q HN 0.688 nan 8.270 nan 0.000 0.464 164 K N 2.234 122.682 120.400 0.079 0.000 2.001 164 K HA -0.086 4.234 4.320 -0.001 0.000 0.214 164 K C 2.002 178.698 176.600 0.158 0.000 1.050 164 K CA 2.264 58.597 56.287 0.076 0.000 0.934 164 K CB -0.515 31.985 32.500 -0.001 0.000 0.718 164 K HN -0.011 nan 8.250 nan 0.000 0.443 165 V N 0.849 120.884 119.914 0.202 0.000 2.392 165 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 165 V C 2.426 178.652 176.094 0.221 0.000 1.059 165 V CA 2.324 64.795 62.300 0.284 0.000 1.051 165 V CB -0.867 31.124 31.823 0.280 0.000 0.658 165 V HN 0.562 nan 8.190 nan 0.000 0.455 166 H N 0.619 119.744 119.070 0.091 0.000 2.423 166 H HA -0.002 4.553 4.556 -0.001 0.000 0.297 166 H C 2.057 177.417 175.328 0.055 0.000 1.075 166 H CA 1.633 57.714 56.048 0.055 0.000 1.342 166 H CB -0.122 29.661 29.762 0.036 0.000 1.395 166 H HN 0.359 nan 8.280 nan 0.000 0.530 167 A N -0.080 122.678 122.820 -0.104 0.000 2.021 167 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 167 A C 1.570 179.123 177.584 -0.052 0.000 1.163 167 A CA 1.233 53.184 52.037 -0.144 0.000 0.676 167 A CB 0.088 19.062 19.000 -0.044 0.000 0.818 167 A HN 0.495 nan 8.150 nan 0.000 0.453 168 D N -0.012 120.410 120.400 0.036 0.000 2.305 168 D HA 0.190 4.829 4.640 -0.001 0.000 0.206 168 D C 1.706 178.024 176.300 0.030 0.000 0.974 168 D CA 1.018 55.058 54.000 0.068 0.000 0.871 168 D CB -0.169 40.740 40.800 0.182 0.000 0.947 168 D HN 0.396 nan 8.370 nan 0.000 0.516 169 A N 0.471 123.308 122.820 0.028 0.000 2.178 169 A HA -0.019 4.300 4.320 -0.001 0.000 0.211 169 A C 1.680 179.294 177.584 0.051 0.000 1.157 169 A CA 0.304 52.350 52.037 0.016 0.000 0.780 169 A CB -0.282 18.727 19.000 0.016 0.000 0.828 169 A HN 0.096 nan 8.150 nan 0.000 0.476 170 E N -0.268 119.924 120.200 -0.014 0.000 2.359 170 E HA 0.132 4.482 4.350 -0.001 0.000 0.187 170 E C 0.114 176.720 176.600 0.011 0.000 1.081 170 E CA -0.130 56.271 56.400 0.000 0.000 0.929 170 E CB 0.033 29.645 29.700 -0.147 0.000 1.086 170 E HN 0.451 nan 8.360 nan 0.000 0.462 171 R N -0.487 120.016 120.500 0.005 0.000 2.867 171 R HA 0.230 4.570 4.340 -0.001 0.000 0.268 171 R C -1.175 175.046 176.300 -0.133 0.000 1.014 171 R CA -0.795 55.271 56.100 -0.057 0.000 0.946 171 R CB 1.171 31.448 30.300 -0.038 0.000 1.208 171 R HN -0.074 nan 8.270 nan 0.000 0.477 172 D N 0.997 121.284 120.400 -0.189 0.000 2.896 172 D HA 0.047 4.686 4.640 -0.001 0.000 0.240 172 D C -0.774 175.408 176.300 -0.196 0.000 1.193 172 D CA 0.204 54.042 54.000 -0.269 0.000 0.983 172 D CB -0.151 40.504 40.800 -0.241 0.000 1.074 172 D HN 0.296 nan 8.370 nan 0.000 0.496 173 N N 0.940 119.532 118.700 -0.181 0.000 2.414 173 N HA 0.102 4.841 4.740 -0.001 0.000 0.256 173 N C -0.200 175.220 175.510 -0.151 0.000 1.029 173 N CA -0.570 52.429 53.050 -0.083 0.000 0.948 173 N CB 1.009 39.479 38.487 -0.029 0.000 1.102 173 N HN 0.089 nan 8.380 nan 0.000 0.496 177 A N 0.691 123.557 122.820 0.077 0.000 1.877 177 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 177 A C 2.113 179.715 177.584 0.029 0.000 1.186 177 A CA 2.408 54.474 52.037 0.048 0.000 0.620 177 A CB -1.297 17.739 19.000 0.060 0.000 0.822 177 A HN 0.810 nan 8.150 nan 0.000 0.443 178 Q N 0.191 120.015 119.800 0.040 0.000 2.077 178 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 178 Q C 1.822 177.844 176.000 0.037 0.000 0.989 178 Q CA 2.376 58.199 55.803 0.034 0.000 0.853 178 Q CB -0.484 28.276 28.738 0.037 0.000 0.907 178 Q HN 0.790 nan 8.270 nan 0.000 0.418 179 E N -1.424 118.808 120.200 0.054 0.000 2.204 179 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 179 E C 1.740 178.385 176.600 0.074 0.000 0.989 179 E CA 1.389 57.834 56.400 0.075 0.000 0.824 179 E CB 0.045 29.802 29.700 0.095 0.000 0.756 179 E HN 0.372 nan 8.360 nan 0.000 0.477 180 T N 1.254 115.818 114.554 0.015 0.000 2.904 180 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 180 T C 1.793 176.466 174.700 -0.046 0.000 1.059 180 T CA 0.470 62.529 62.100 -0.069 0.000 1.137 180 T CB -0.046 68.645 68.868 -0.294 0.000 0.879 180 T HN 0.041 nan 8.240 nan 0.000 0.467 181 L N 1.174 122.380 121.223 -0.028 0.000 2.072 181 L HA 0.097 4.436 4.340 -0.001 0.000 0.205 181 L C 2.378 179.233 176.870 -0.026 0.000 1.079 181 L CA 1.728 56.551 54.840 -0.029 0.000 0.752 181 L CB -0.476 41.575 42.059 -0.014 0.000 0.906 181 L HN 0.168 nan 8.230 nan 0.000 0.436 182 E N -1.269 118.931 120.200 0.000 0.000 2.033 182 E HA -0.330 4.019 4.350 -0.001 0.000 0.199 182 E C 2.142 178.720 176.600 -0.036 0.000 1.011 182 E CA 2.054 58.450 56.400 -0.006 0.000 0.815 182 E CB -0.393 29.324 29.700 0.028 0.000 0.755 182 E HN 0.620 nan 8.360 nan 0.000 0.451 183 Y N -0.817 119.392 120.300 -0.152 0.000 2.352 183 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 183 Y C 1.407 177.042 175.900 -0.441 0.000 1.136 183 Y CA 1.470 59.413 58.100 -0.263 0.000 1.227 183 Y CB 0.477 38.793 38.460 -0.240 0.000 0.991 183 Y HN 0.248 nan 8.280 nan 0.000 0.545 184 G N -2.098 106.587 108.800 -0.193 0.000 2.192 184 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.193 184 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.193 184 G C 0.728 175.521 174.900 -0.179 0.000 0.999 184 G CA 0.075 45.041 45.100 -0.222 0.000 0.659 184 G HN 0.419 nan 8.290 nan 0.000 0.503 185 F N 1.121 121.079 119.950 0.012 0.000 2.456 185 F HA 0.355 4.881 4.527 -0.001 0.000 0.298 185 F C 1.680 177.416 175.800 -0.106 0.000 1.104 185 F CA 0.895 58.869 58.000 -0.043 0.000 1.435 185 F CB 0.137 39.047 39.000 -0.151 0.000 1.078 185 F HN 0.394 nan 8.300 nan 0.000 0.546 186 I N -4.089 116.481 120.570 0.000 0.000 3.002 186 I HA 0.382 4.551 4.170 -0.001 0.000 0.310 186 I C -0.075 175.987 176.117 -0.092 0.000 1.087 186 I CA -0.858 60.406 61.300 -0.061 0.000 1.017 186 I CB 1.865 39.819 38.000 -0.076 0.000 1.226 186 I HN -0.239 nan 8.210 nan 0.000 0.443 187 D N 0.899 121.201 120.400 -0.163 0.000 2.338 187 D HA 0.071 4.711 4.640 -0.001 0.000 0.208 187 D C -0.030 176.204 176.300 -0.110 0.000 0.997 187 D CA 1.093 54.998 54.000 -0.159 0.000 0.880 187 D CB 0.977 41.635 40.800 -0.237 0.000 0.980 187 D HN 0.667 nan 8.370 nan 0.000 0.509 188 E N 0.419 120.561 120.200 -0.096 0.000 2.343 188 E HA 0.272 4.621 4.350 -0.001 0.000 0.286 188 E C -0.930 175.747 176.600 0.129 0.000 0.915 188 E CA -0.396 56.032 56.400 0.046 0.000 0.784 188 E CB 1.775 31.564 29.700 0.148 0.000 1.251 188 E HN -0.156 nan 8.360 nan 0.000 0.407 192 N N 1.693 120.403 118.700 0.016 0.000 2.444 192 N HA 0.361 5.101 4.740 -0.001 0.000 0.262 192 N C -1.519 173.994 175.510 0.006 0.000 0.974 192 N CA -0.394 52.663 53.050 0.011 0.000 0.933 192 N CB 0.541 39.036 38.487 0.013 0.000 1.137 192 N HN 0.537 nan 8.380 nan 0.000 0.498 193 N N 1.893 120.594 118.700 0.001 0.000 2.424 193 N HA 0.399 5.138 4.740 -0.001 0.000 0.271 193 N C -0.777 174.731 175.510 -0.003 0.000 0.985 193 N CA -0.294 52.755 53.050 -0.002 0.000 0.921 193 N CB 1.329 39.812 38.487 -0.007 0.000 1.149 193 N HN 0.718 nan 8.380 nan 0.000 0.492 194 S N 0.000 115.699 115.700 -0.002 0.000 2.498 194 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 194 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 194 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517