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 1twr_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.016 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 10 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 11 Q N -0.070 119.722 119.800 -0.015 0.000 2.245 11 Q HA 0.048 4.392 4.340 0.006 0.000 0.201 11 Q C -0.202 175.785 176.000 -0.021 0.000 0.955 11 Q CA 1.489 57.282 55.803 -0.016 0.000 0.870 11 Q CB -0.100 28.630 28.738 -0.014 0.000 0.945 11 Q HN 0.348 nan 8.270 nan 0.000 0.461 12 D N 0.403 120.791 120.400 -0.022 0.000 2.277 12 D HA -0.006 4.637 4.640 0.006 0.000 0.249 12 D C 1.064 177.340 176.300 -0.039 0.000 1.134 12 D CA -0.161 53.823 54.000 -0.027 0.000 0.863 12 D CB 1.498 42.285 40.800 -0.021 0.000 1.143 12 D HN 0.113 nan 8.370 nan 0.000 0.458 13 L N 3.964 125.157 121.223 -0.051 0.000 2.021 13 L HA -0.311 4.033 4.340 0.006 0.000 0.215 13 L C 2.240 179.047 176.870 -0.105 0.000 1.074 13 L CA 2.224 57.019 54.840 -0.075 0.000 0.760 13 L CB -0.989 41.022 42.059 -0.080 0.000 0.889 13 L HN 0.485 nan 8.230 nan 0.000 0.433 14 S N -1.632 114.017 115.700 -0.084 0.000 2.370 14 S HA -0.190 4.283 4.470 0.006 0.000 0.226 14 S C 1.839 176.418 174.600 -0.035 0.000 1.033 14 S CA 1.191 59.349 58.200 -0.070 0.000 1.011 14 S CB -0.690 62.522 63.200 0.019 0.000 0.852 14 S HN 0.557 nan 8.310 nan 0.000 0.457 15 E N 1.709 121.897 120.200 -0.019 0.000 2.152 15 E HA 0.114 4.468 4.350 0.006 0.000 0.192 15 E C 2.359 178.949 176.600 -0.017 0.000 0.983 15 E CA 1.023 57.421 56.400 -0.003 0.000 0.818 15 E CB -0.580 29.118 29.700 -0.003 0.000 0.758 15 E HN 0.662 nan 8.360 nan 0.000 0.467 16 A N 1.016 123.811 122.820 -0.041 0.000 1.872 16 A HA -0.092 4.231 4.320 0.006 0.000 0.214 16 A C 2.353 179.905 177.584 -0.053 0.000 1.187 16 A CA 0.833 52.844 52.037 -0.043 0.000 0.614 16 A CB -0.618 18.352 19.000 -0.049 0.000 0.826 16 A HN 0.168 nan 8.150 nan 0.000 0.442 17 L N -0.471 120.687 121.223 -0.108 0.000 2.017 17 L HA -0.195 4.149 4.340 0.006 0.000 0.208 17 L C 2.640 179.518 176.870 0.013 0.000 1.073 17 L CA 1.973 56.732 54.840 -0.135 0.000 0.745 17 L CB -0.487 41.273 42.059 -0.499 0.000 0.894 17 L HN 0.465 nan 8.230 nan 0.000 0.432 18 K N 0.341 120.780 120.400 0.065 0.000 2.147 18 K HA -0.229 4.095 4.320 0.006 0.000 0.205 18 K C 1.995 178.627 176.600 0.054 0.000 1.049 18 K CA 1.544 57.922 56.287 0.150 0.000 0.936 18 K CB 0.106 32.698 32.500 0.152 0.000 0.722 18 K HN 0.303 nan 8.250 nan 0.000 0.446 19 E N -0.650 119.559 120.200 0.015 0.000 2.140 19 E HA -0.023 4.331 4.350 0.006 0.000 0.191 19 E C 1.701 178.286 176.600 -0.025 0.000 0.973 19 E CA 0.582 56.977 56.400 -0.008 0.000 0.829 19 E CB 0.062 29.756 29.700 -0.010 0.000 0.781 19 E HN 0.409 nan 8.360 nan 0.000 0.466 20 A N 0.454 123.259 122.820 -0.024 0.000 2.015 20 A HA -0.106 4.217 4.320 0.006 0.000 0.219 20 A C 2.124 179.671 177.584 -0.063 0.000 1.163 20 A CA 1.728 53.745 52.037 -0.033 0.000 0.646 20 A CB -0.474 18.511 19.000 -0.024 0.000 0.806 20 A HN 0.356 nan 8.150 nan 0.000 0.448 21 T N -3.398 111.102 114.554 -0.090 0.000 3.186 21 T HA 0.250 4.604 4.350 0.006 0.000 0.257 21 T C 1.239 175.744 174.700 -0.324 0.000 1.029 21 T CA 0.405 62.340 62.100 -0.273 0.000 0.916 21 T CB 0.242 68.879 68.868 -0.385 0.000 1.041 21 T HN 0.430 nan 8.240 nan 0.000 0.562 22 K N 1.727 122.037 120.400 -0.151 0.000 2.057 22 K HA -0.169 4.154 4.320 0.006 0.000 0.207 22 K C 2.463 179.008 176.600 -0.092 0.000 1.049 22 K CA 1.759 57.979 56.287 -0.112 0.000 0.931 22 K CB 0.067 32.524 32.500 -0.071 0.000 0.714 22 K HN 0.495 nan 8.250 nan 0.000 0.440 23 E N 0.896 121.044 120.200 -0.086 0.000 2.033 23 E HA -0.134 4.219 4.350 0.006 0.000 0.189 23 E C 2.011 178.584 176.600 -0.045 0.000 0.979 23 E CA 1.789 58.160 56.400 -0.047 0.000 0.802 23 E CB -1.061 28.619 29.700 -0.034 0.000 0.763 23 E HN 0.241 nan 8.360 nan 0.000 0.449 24 V N -0.155 119.691 119.914 -0.112 0.000 2.568 24 V HA -0.226 3.897 4.120 0.006 0.000 0.253 24 V C 2.691 178.741 176.094 -0.073 0.000 1.072 24 V CA 2.110 64.357 62.300 -0.088 0.000 1.084 24 V CB -1.140 30.611 31.823 -0.119 0.000 0.676 24 V HN 0.264 nan 8.190 nan 0.000 0.469 25 H N 1.398 120.252 119.070 -0.361 0.000 2.333 25 H HA -0.071 4.489 4.556 0.006 0.000 0.302 25 H C 2.307 177.657 175.328 0.037 0.000 1.075 25 H CA 2.319 58.267 56.048 -0.166 0.000 1.348 25 H CB -0.444 29.167 29.762 -0.252 0.000 1.393 25 H HN 0.489 nan 8.280 nan 0.000 0.509 26 T N 1.199 115.878 114.554 0.208 0.000 2.684 26 T HA -0.171 4.183 4.350 0.006 0.000 0.267 26 T C 2.103 176.894 174.700 0.151 0.000 1.036 26 T CA 1.767 63.960 62.100 0.155 0.000 1.148 26 T CB -0.163 68.741 68.868 0.060 0.000 0.863 26 T HN 0.452 nan 8.240 nan 0.000 0.436 27 Q N 0.544 120.417 119.800 0.121 0.000 2.170 27 Q HA 0.029 4.372 4.340 0.006 0.000 0.203 27 Q C 2.645 178.750 176.000 0.175 0.000 0.976 27 Q CA 1.318 57.194 55.803 0.122 0.000 0.858 27 Q CB -0.313 28.482 28.738 0.094 0.000 0.907 27 Q HN 0.560 nan 8.270 nan 0.000 0.433 28 A N 1.251 124.203 122.820 0.221 0.000 1.933 28 A HA -0.214 4.109 4.320 0.006 0.000 0.218 28 A C 1.681 179.425 177.584 0.267 0.000 1.175 28 A CA 1.424 53.643 52.037 0.304 0.000 0.628 28 A CB -0.298 18.900 19.000 0.330 0.000 0.814 28 A HN 0.341 nan 8.150 nan 0.000 0.444 29 E N -0.324 120.012 120.200 0.227 0.000 2.427 29 E HA -0.060 4.294 4.350 0.006 0.000 0.196 29 E C 1.032 177.703 176.600 0.118 0.000 1.028 29 E CA 0.776 57.279 56.400 0.172 0.000 0.864 29 E CB -0.170 29.658 29.700 0.214 0.000 0.813 29 E HN 0.754 nan 8.360 nan 0.000 0.514 30 N N 0.393 119.170 118.700 0.128 0.000 2.282 30 N HA 0.129 4.873 4.740 0.006 0.000 0.185 30 N C 0.081 175.655 175.510 0.107 0.000 1.099 30 N CA -0.338 52.772 53.050 0.100 0.000 0.878 30 N CB 0.575 39.117 38.487 0.091 0.000 0.993 30 N HN -0.030 nan 8.380 nan 0.000 0.481 31 A N 1.604 124.513 122.820 0.148 0.000 2.567 31 A HA -0.103 4.221 4.320 0.006 0.000 0.240 31 A C 1.270 178.933 177.584 0.132 0.000 1.053 31 A CA 0.174 52.320 52.037 0.181 0.000 0.755 31 A CB 0.179 19.374 19.000 0.324 0.000 0.978 31 A HN 0.326 nan 8.150 nan 0.000 0.507 32 E N 1.662 121.943 120.200 0.136 0.000 2.065 32 E HA -0.265 4.089 4.350 0.006 0.000 0.201 32 E C 1.398 178.058 176.600 0.101 0.000 1.016 32 E CA 2.058 58.521 56.400 0.105 0.000 0.818 32 E CB -0.198 29.567 29.700 0.108 0.000 0.749 32 E HN 0.855 nan 8.360 nan 0.000 0.453 33 F N 0.765 120.728 119.950 0.020 0.000 2.043 33 F HA -0.281 4.249 4.527 0.006 0.000 0.297 33 F C 2.398 178.154 175.800 -0.073 0.000 1.121 33 F CA 2.162 60.160 58.000 -0.003 0.000 1.199 33 F CB -0.445 38.579 39.000 0.039 0.000 0.968 33 F HN 0.115 nan 8.300 nan 0.000 0.478 34 M N 0.684 120.301 119.600 0.028 0.000 2.213 34 M HA -0.153 4.331 4.480 0.006 0.000 0.263 34 M C 2.299 178.576 176.300 -0.038 0.000 1.062 34 M CA 1.535 56.738 55.300 -0.161 0.000 1.105 34 M CB -0.795 31.476 32.600 -0.548 0.000 1.385 34 M HN 0.214 nan 8.290 nan 0.000 0.417 35 R N -0.363 120.128 120.500 -0.015 0.000 2.081 35 R HA -0.137 4.206 4.340 0.006 0.000 0.235 35 R C 1.759 178.058 176.300 -0.002 0.000 1.131 35 R CA 2.024 58.131 56.100 0.012 0.000 0.960 35 R CB -0.427 29.889 30.300 0.027 0.000 0.856 35 R HN 0.613 nan 8.270 nan 0.000 0.436 36 N N -0.671 117.996 118.700 -0.054 0.000 2.300 36 N HA -0.131 4.613 4.740 0.006 0.000 0.179 36 N C 1.470 176.927 175.510 -0.088 0.000 1.016 36 N CA 0.489 53.482 53.050 -0.095 0.000 0.876 36 N CB -0.094 38.292 38.487 -0.168 0.000 0.979 36 N HN 0.090 nan 8.380 nan 0.000 0.432 37 F N 2.534 122.332 119.950 -0.253 0.000 2.216 37 F HA -0.138 4.393 4.527 0.005 0.000 0.300 37 F C 2.234 177.979 175.800 -0.092 0.000 1.085 37 F CA 1.423 59.308 58.000 -0.192 0.000 1.326 37 F CB -0.135 38.773 39.000 -0.155 0.000 1.027 37 F HN 0.038 nan 8.300 nan 0.000 0.497 38 Q N -0.169 119.760 119.800 0.215 0.000 2.083 38 Q HA -0.145 4.199 4.340 0.006 0.000 0.198 38 Q C 1.584 177.627 176.000 0.072 0.000 0.969 38 Q CA 1.248 57.136 55.803 0.142 0.000 0.838 38 Q CB -0.247 28.541 28.738 0.083 0.000 0.900 38 Q HN 0.340 nan 8.270 nan 0.000 0.436 39 K N 0.158 120.573 120.400 0.025 0.000 2.632 39 K HA 0.039 4.363 4.320 0.006 0.000 0.196 39 K C 0.585 177.163 176.600 -0.037 0.000 1.023 39 K CA 0.437 56.719 56.287 -0.008 0.000 1.098 39 K CB -0.026 32.460 32.500 -0.023 0.000 0.862 39 K HN 0.375 nan 8.250 nan 0.000 0.504 40 G N 1.885 110.662 108.800 -0.037 0.000 2.203 40 G HA2 -0.316 3.647 3.960 0.006 0.000 0.263 40 G HA3 -0.316 3.647 3.960 0.006 0.000 0.263 40 G C -0.320 174.479 174.900 -0.168 0.000 1.012 40 G CA 0.162 45.204 45.100 -0.097 0.000 0.749 40 G HN 0.455 nan 8.290 nan 0.000 0.512 41 Q N -0.695 118.991 119.800 -0.189 0.000 2.400 41 Q HA 0.655 4.998 4.340 0.006 0.000 0.255 41 Q C -0.612 175.184 176.000 -0.341 0.000 1.008 41 Q CA -0.468 55.206 55.803 -0.216 0.000 0.841 41 Q CB 2.677 31.325 28.738 -0.151 0.000 1.220 41 Q HN 0.574 nan 8.270 nan 0.000 0.474 42 V N 1.845 121.544 119.914 -0.359 0.000 2.903 42 V HA 0.408 4.532 4.120 0.006 0.000 0.289 42 V C -0.655 175.284 176.094 -0.258 0.000 1.355 42 V CA -0.417 61.638 62.300 -0.408 0.000 0.953 42 V CB 2.303 33.692 31.823 -0.724 0.000 1.102 42 V HN 0.859 nan 8.190 nan 0.000 0.435 43 T N 3.416 117.879 114.554 -0.151 0.000 2.862 43 T HA 0.498 4.851 4.350 0.006 0.000 0.276 43 T C 1.142 175.814 174.700 -0.048 0.000 0.974 43 T CA -0.298 61.752 62.100 -0.084 0.000 0.966 43 T CB 1.259 70.100 68.868 -0.045 0.000 1.072 43 T HN 0.757 nan 8.240 nan 0.000 0.538 44 R N 0.301 120.788 120.500 -0.021 0.000 2.096 44 R HA -0.082 4.262 4.340 0.006 0.000 0.235 44 R C 1.814 178.091 176.300 -0.039 0.000 1.127 44 R CA 1.681 57.776 56.100 -0.009 0.000 0.968 44 R CB -0.367 30.002 30.300 0.114 0.000 0.861 44 R HN 0.688 nan 8.270 nan 0.000 0.440 45 D N -0.223 120.173 120.400 -0.007 0.000 2.144 45 D HA -0.085 4.559 4.640 0.006 0.000 0.200 45 D C 1.910 178.243 176.300 0.055 0.000 0.978 45 D CA 1.470 55.472 54.000 0.003 0.000 0.833 45 D CB -0.283 40.525 40.800 0.013 0.000 0.961 45 D HN 0.370 nan 8.370 nan 0.000 0.470 46 G N 0.204 109.064 108.800 0.101 0.000 2.408 46 G HA2 -0.248 3.716 3.960 0.006 0.000 0.217 46 G HA3 -0.248 3.716 3.960 0.006 0.000 0.217 46 G C 1.441 176.520 174.900 0.297 0.000 1.150 46 G CA 0.051 45.301 45.100 0.251 0.000 0.776 46 G HN 0.190 nan 8.290 nan 0.000 0.542 47 F N 1.513 121.455 119.950 -0.014 0.000 2.146 47 F HA 0.114 4.644 4.527 0.005 0.000 0.298 47 F C 2.642 178.330 175.800 -0.188 0.000 1.096 47 F CA 1.406 59.359 58.000 -0.077 0.000 1.275 47 F CB -0.017 38.794 39.000 -0.316 0.000 1.008 47 F HN 0.019 nan 8.300 nan 0.000 0.480 48 K N 0.148 120.411 120.400 -0.228 0.000 2.103 48 K HA -0.173 4.151 4.320 0.006 0.000 0.207 48 K C 2.122 178.726 176.600 0.007 0.000 1.048 48 K CA 1.641 57.792 56.287 -0.226 0.000 0.930 48 K CB -0.412 31.949 32.500 -0.232 0.000 0.716 48 K HN 0.345 nan 8.250 nan 0.000 0.444 49 L N 0.400 121.646 121.223 0.038 0.000 2.056 49 L HA -0.183 4.161 4.340 0.006 0.000 0.207 49 L C 2.325 179.178 176.870 -0.027 0.000 1.078 49 L CA 0.798 55.676 54.840 0.062 0.000 0.749 49 L CB -0.290 41.809 42.059 0.067 0.000 0.901 49 L HN 0.009 nan 8.230 nan 0.000 0.433 50 V N -0.404 119.461 119.914 -0.082 0.000 2.295 50 V HA -0.315 3.809 4.120 0.006 0.000 0.246 50 V C 2.566 178.521 176.094 -0.231 0.000 1.049 50 V CA 1.590 63.816 62.300 -0.123 0.000 1.024 50 V CB -0.309 31.508 31.823 -0.010 0.000 0.648 50 V HN 0.359 nan 8.190 nan 0.000 0.447 51 M N -0.340 119.035 119.600 -0.376 0.000 2.159 51 M HA -0.135 4.348 4.480 0.006 0.000 0.263 51 M C 2.394 178.580 176.300 -0.190 0.000 1.063 51 M CA 2.168 57.248 55.300 -0.367 0.000 1.110 51 M CB -1.643 30.724 32.600 -0.389 0.000 1.374 51 M HN 0.408 nan 8.290 nan 0.000 0.411 52 A N 0.027 122.799 122.820 -0.079 0.000 1.877 52 A HA -0.138 4.185 4.320 0.006 0.000 0.216 52 A C 2.518 180.130 177.584 0.047 0.000 1.186 52 A CA 2.274 54.296 52.037 -0.024 0.000 0.620 52 A CB -0.880 18.153 19.000 0.055 0.000 0.822 52 A HN 0.499 nan 8.150 nan 0.000 0.443 53 S N 0.029 115.750 115.700 0.036 0.000 2.356 53 S HA -0.128 4.345 4.470 0.006 0.000 0.223 53 S C 1.848 176.397 174.600 -0.085 0.000 1.032 53 S CA 1.571 59.792 58.200 0.035 0.000 1.005 53 S CB -0.538 62.635 63.200 -0.045 0.000 0.867 53 S HN 0.494 nan 8.310 nan 0.000 0.449 54 L N -0.004 121.111 121.223 -0.181 0.000 2.046 54 L HA -0.158 4.185 4.340 0.006 0.000 0.208 54 L C 2.394 179.192 176.870 -0.120 0.000 1.077 54 L CA 1.675 56.372 54.840 -0.238 0.000 0.747 54 L CB -0.702 41.062 42.059 -0.492 0.000 0.896 54 L HN 0.325 nan 8.230 nan 0.000 0.432 55 Y N 0.693 120.848 120.300 -0.241 0.000 2.081 55 Y HA -0.359 4.194 4.550 0.005 0.000 0.280 55 Y C 2.607 178.408 175.900 -0.166 0.000 1.163 55 Y CA 2.035 60.007 58.100 -0.213 0.000 1.135 55 Y CB -0.652 37.626 38.460 -0.304 0.000 0.970 55 Y HN 0.210 nan 8.280 nan 0.000 0.498 56 H N -0.593 118.346 119.070 -0.218 0.000 2.319 56 H HA -0.158 4.402 4.556 0.006 0.000 0.299 56 H C 2.316 177.439 175.328 -0.341 0.000 1.092 56 H CA 2.147 58.008 56.048 -0.311 0.000 1.302 56 H CB -0.277 29.444 29.762 -0.068 0.000 1.373 56 H HN 0.350 nan 8.280 nan 0.000 0.497 57 I N -0.332 120.075 120.570 -0.272 0.000 2.179 57 I HA -0.304 3.869 4.170 0.006 0.000 0.242 57 I C 1.646 177.472 176.117 -0.485 0.000 1.088 57 I CA 1.292 62.260 61.300 -0.554 0.000 1.357 57 I CB -0.270 37.166 38.000 -0.941 0.000 1.051 57 I HN 0.251 nan 8.210 nan 0.000 0.409 58 Y N 0.088 120.193 120.300 -0.325 0.000 2.293 58 Y HA -0.153 4.401 4.550 0.006 0.000 0.291 58 Y C 2.469 178.248 175.900 -0.201 0.000 1.137 58 Y CA 0.969 58.934 58.100 -0.224 0.000 1.202 58 Y CB -0.577 37.804 38.460 -0.131 0.000 0.990 58 Y HN -0.087 nan 8.280 nan 0.000 0.537 59 V N -0.492 119.313 119.914 -0.181 0.000 2.295 59 V HA -0.344 3.779 4.120 0.006 0.000 0.246 59 V C 2.465 178.487 176.094 -0.120 0.000 1.049 59 V CA 1.816 63.998 62.300 -0.198 0.000 1.024 59 V CB -1.253 30.319 31.823 -0.418 0.000 0.648 59 V HN 0.448 nan 8.190 nan 0.000 0.447 60 A N -0.231 122.473 122.820 -0.193 0.000 1.873 60 A HA -0.181 4.143 4.320 0.006 0.000 0.215 60 A C 2.150 179.543 177.584 -0.319 0.000 1.186 60 A CA 2.052 53.899 52.037 -0.317 0.000 0.616 60 A CB -0.631 18.071 19.000 -0.496 0.000 0.823 60 A HN 0.450 nan 8.150 nan 0.000 0.442 61 L N 0.090 121.151 121.223 -0.269 0.000 2.017 61 L HA -0.140 4.203 4.340 0.006 0.000 0.208 61 L C 2.061 178.906 176.870 -0.042 0.000 1.073 61 L CA 2.537 57.264 54.840 -0.188 0.000 0.745 61 L CB -0.755 41.176 42.059 -0.213 0.000 0.894 61 L HN 0.524 nan 8.230 nan 0.000 0.432 62 E N -0.675 119.556 120.200 0.053 0.000 2.152 62 E HA -0.235 4.118 4.350 0.006 0.000 0.192 62 E C 1.963 178.613 176.600 0.083 0.000 0.983 62 E CA 1.081 57.569 56.400 0.147 0.000 0.818 62 E CB -0.013 29.824 29.700 0.229 0.000 0.758 62 E HN 0.792 nan 8.360 nan 0.000 0.467 63 E N 0.753 120.975 120.200 0.036 0.000 2.216 63 E HA -0.162 4.191 4.350 0.006 0.000 0.192 63 E C 1.596 178.205 176.600 0.015 0.000 0.988 63 E CA 0.739 57.165 56.400 0.044 0.000 0.834 63 E CB 0.099 29.841 29.700 0.070 0.000 0.772 63 E HN 0.040 nan 8.360 nan 0.000 0.479 64 E N 0.940 121.119 120.200 -0.034 0.000 2.158 64 E HA -0.015 4.339 4.350 0.006 0.000 0.191 64 E C 2.140 178.656 176.600 -0.140 0.000 0.982 64 E CA 0.526 56.881 56.400 -0.074 0.000 0.823 64 E CB -0.057 29.565 29.700 -0.129 0.000 0.766 64 E HN 0.445 nan 8.360 nan 0.000 0.468 65 I N 1.295 121.777 120.570 -0.146 0.000 2.394 65 I HA -0.205 3.969 4.170 0.006 0.000 0.251 65 I C 2.086 178.137 176.117 -0.109 0.000 1.136 65 I CA 0.898 62.050 61.300 -0.246 0.000 1.425 65 I CB 0.016 37.991 38.000 -0.042 0.000 1.079 65 I HN -0.011 nan 8.210 nan 0.000 0.425 66 E N 0.395 120.588 120.200 -0.012 0.000 2.152 66 E HA -0.197 4.157 4.350 0.006 0.000 0.192 66 E C 2.108 178.668 176.600 -0.066 0.000 0.983 66 E CA 0.636 57.029 56.400 -0.012 0.000 0.818 66 E CB -0.241 29.488 29.700 0.047 0.000 0.758 66 E HN 0.444 nan 8.360 nan 0.000 0.467 67 R N 1.087 121.552 120.500 -0.058 0.000 2.066 67 R HA -0.084 4.260 4.340 0.006 0.000 0.232 67 R C 0.446 176.702 176.300 -0.073 0.000 1.131 67 R CA 1.511 57.580 56.100 -0.052 0.000 0.955 67 R CB 0.007 30.287 30.300 -0.033 0.000 0.851 67 R HN 0.040 nan 8.270 nan 0.000 0.432 68 N N 0.532 119.170 118.700 -0.103 0.000 2.321 68 N HA 0.021 4.765 4.740 0.006 0.000 0.242 68 N C 0.350 175.812 175.510 -0.080 0.000 1.141 68 N CA -0.153 52.849 53.050 -0.080 0.000 0.864 68 N CB 0.917 39.366 38.487 -0.062 0.000 1.100 68 N HN 0.340 nan 8.380 nan 0.000 0.510 69 K N 0.261 120.551 120.400 -0.183 0.000 2.211 69 K HA -0.001 4.322 4.320 0.006 0.000 0.203 69 K C 0.857 177.324 176.600 -0.221 0.000 1.050 69 K CA 0.957 57.043 56.287 -0.335 0.000 0.945 69 K CB 0.158 32.112 32.500 -0.911 0.000 0.732 69 K HN 0.095 nan 8.250 nan 0.000 0.451 70 E N 1.497 121.612 120.200 -0.142 0.000 2.216 70 E HA -0.034 4.320 4.350 0.006 0.000 0.192 70 E C 0.685 177.267 176.600 -0.030 0.000 0.988 70 E CA 0.326 56.678 56.400 -0.080 0.000 0.834 70 E CB 0.023 29.686 29.700 -0.061 0.000 0.772 70 E HN 0.284 nan 8.360 nan 0.000 0.479 71 S N 1.469 117.166 115.700 -0.006 0.000 2.572 71 S HA 0.049 4.522 4.470 0.006 0.000 0.279 71 S C -1.830 172.791 174.600 0.034 0.000 1.341 71 S CA -1.248 56.964 58.200 0.020 0.000 1.043 71 S CB 1.086 64.308 63.200 0.037 0.000 0.887 71 S HN -0.227 nan 8.310 nan 0.000 0.516 72 P HA -0.037 nan 4.420 nan 0.000 0.226 72 P C 1.203 178.516 177.300 0.022 0.000 1.153 72 P CA 0.635 63.741 63.100 0.010 0.000 0.777 72 P CB -0.143 31.559 31.700 0.003 0.000 0.794 73 V N -6.041 113.908 119.914 0.060 0.000 3.217 73 V HA 0.042 4.166 4.120 0.006 0.000 0.264 73 V C 1.510 177.697 176.094 0.155 0.000 1.135 73 V CA 1.331 63.684 62.300 0.088 0.000 1.142 73 V CB -1.097 30.789 31.823 0.105 0.000 0.754 73 V HN -0.003 nan 8.190 nan 0.000 0.484 74 F N 0.026 119.981 119.950 0.008 0.000 2.754 74 F HA 0.630 5.160 4.527 0.005 0.000 0.316 74 F C 2.290 178.104 175.800 0.023 0.000 0.959 74 F CA 0.374 58.395 58.000 0.035 0.000 1.148 74 F CB 0.099 39.133 39.000 0.057 0.000 0.951 74 F HN 0.079 nan 8.300 nan 0.000 0.625 75 A N 1.629 124.483 122.820 0.056 0.000 1.915 75 A HA -0.222 4.102 4.320 0.006 0.000 0.220 75 A C -0.398 177.117 177.584 -0.116 0.000 1.198 75 A CA 2.555 54.590 52.037 -0.003 0.000 0.647 75 A CB -2.186 16.803 19.000 -0.017 0.000 0.825 75 A HN 0.346 nan 8.150 nan 0.000 0.456 76 P HA -0.116 nan 4.420 nan 0.000 0.217 76 P C 1.070 178.161 177.300 -0.349 0.000 1.148 76 P CA 1.866 64.836 63.100 -0.217 0.000 0.828 76 P CB -0.150 31.446 31.700 -0.174 0.000 0.783 77 V N -6.365 113.267 119.914 -0.470 0.000 3.271 77 V HA 0.215 4.338 4.120 0.006 0.000 0.327 77 V C 0.189 176.083 176.094 -0.334 0.000 1.389 77 V CA -0.735 61.250 62.300 -0.524 0.000 1.156 77 V CB -1.609 29.771 31.823 -0.739 0.000 1.103 77 V HN -0.068 nan 8.190 nan 0.000 0.453 78 Y N 2.010 122.031 120.300 -0.464 0.000 2.584 78 Y HA 0.578 5.131 4.550 0.005 0.000 0.351 78 Y C -0.564 175.161 175.900 -0.291 0.000 1.030 78 Y CA -1.761 56.269 58.100 -0.116 0.000 1.332 78 Y CB 0.266 38.731 38.460 0.009 0.000 1.148 78 Y HN 0.283 nan 8.280 nan 0.000 0.528 79 F N 8.955 128.841 119.950 -0.107 0.000 2.523 79 F HA 0.316 4.846 4.527 0.005 0.000 0.322 79 F C -1.558 174.076 175.800 -0.277 0.000 1.361 79 F CA -2.235 55.688 58.000 -0.129 0.000 1.151 79 F CB 0.596 39.725 39.000 0.215 0.000 1.391 79 F HN 0.393 nan 8.300 nan 0.000 0.566 80 P HA -0.234 nan 4.420 nan 0.000 0.214 80 P C 1.223 178.470 177.300 -0.089 0.000 1.169 80 P CA 1.878 64.804 63.100 -0.291 0.000 0.908 80 P CB 0.514 31.951 31.700 -0.438 0.000 0.791 81 E N 0.225 120.377 120.200 -0.081 0.000 2.077 81 E HA -0.181 4.173 4.350 0.006 0.000 0.193 81 E C 2.014 178.670 176.600 0.094 0.000 0.989 81 E CA 1.298 57.707 56.400 0.015 0.000 0.800 81 E CB -0.701 29.000 29.700 0.001 0.000 0.746 81 E HN 0.378 nan 8.360 nan 0.000 0.452 82 E N 0.232 120.424 120.200 -0.013 0.000 2.150 82 E HA -0.052 4.301 4.350 0.006 0.000 0.193 82 E C 1.979 178.446 176.600 -0.221 0.000 0.985 82 E CA 0.718 56.986 56.400 -0.219 0.000 0.814 82 E CB -0.022 29.355 29.700 -0.538 0.000 0.752 82 E HN 0.216 nan 8.360 nan 0.000 0.466 83 L N 0.266 121.412 121.223 -0.129 0.000 2.672 83 L HA 0.132 4.476 4.340 0.006 0.000 0.236 83 L C 0.562 177.481 176.870 0.082 0.000 1.092 83 L CA -0.389 54.379 54.840 -0.120 0.000 0.887 83 L CB -0.183 41.460 42.059 -0.693 0.000 1.168 83 L HN 0.246 nan 8.230 nan 0.000 0.502 84 H N 0.863 119.927 119.070 -0.010 0.000 3.064 84 H HA 0.050 4.609 4.556 0.006 0.000 0.329 84 H C 0.136 175.433 175.328 -0.052 0.000 1.020 84 H CA 0.236 56.321 56.048 0.061 0.000 1.402 84 H CB 0.804 30.595 29.762 0.048 0.000 1.379 84 H HN 0.081 nan 8.280 nan 0.000 0.594 85 R N 2.738 123.148 120.500 -0.149 0.000 2.394 85 R HA 0.043 4.387 4.340 0.006 0.000 0.220 85 R C 2.103 178.291 176.300 -0.186 0.000 0.887 85 R CA 0.040 55.903 56.100 -0.395 0.000 1.034 85 R CB -0.074 29.733 30.300 -0.822 0.000 1.179 85 R HN 0.689 nan 8.270 nan 0.000 0.561 86 K N 1.477 121.872 120.400 -0.009 0.000 2.015 86 K HA -0.161 4.163 4.320 0.006 0.000 0.216 86 K C 1.851 178.508 176.600 0.095 0.000 1.052 86 K CA 2.065 58.407 56.287 0.092 0.000 0.937 86 K CB -0.055 32.535 32.500 0.150 0.000 0.719 86 K HN 0.088 nan 8.250 nan 0.000 0.446 87 A N 0.735 123.605 122.820 0.084 0.000 1.933 87 A HA -0.121 4.202 4.320 0.006 0.000 0.218 87 A C 2.295 179.855 177.584 -0.040 0.000 1.175 87 A CA 2.010 54.080 52.037 0.055 0.000 0.628 87 A CB -0.767 18.294 19.000 0.101 0.000 0.814 87 A HN 0.542 nan 8.150 nan 0.000 0.444 88 A N -0.503 122.243 122.820 -0.123 0.000 1.933 88 A HA 0.012 4.335 4.320 0.006 0.000 0.218 88 A C 2.123 179.664 177.584 -0.071 0.000 1.175 88 A CA 1.440 53.398 52.037 -0.132 0.000 0.628 88 A CB -0.499 18.358 19.000 -0.239 0.000 0.814 88 A HN 0.469 nan 8.150 nan 0.000 0.444 89 L N -0.692 120.499 121.223 -0.053 0.000 2.156 89 L HA -0.132 4.211 4.340 0.006 0.000 0.208 89 L C 2.478 179.196 176.870 -0.254 0.000 1.095 89 L CA 1.147 55.938 54.840 -0.081 0.000 0.770 89 L CB -0.436 41.609 42.059 -0.022 0.000 0.914 89 L HN 0.463 nan 8.230 nan 0.000 0.439 90 E N -0.430 119.626 120.200 -0.241 0.000 2.072 90 E HA -0.222 4.132 4.350 0.006 0.000 0.191 90 E C 2.184 178.468 176.600 -0.528 0.000 0.985 90 E CA 0.778 56.849 56.400 -0.548 0.000 0.801 90 E CB -0.055 29.591 29.700 -0.090 0.000 0.750 90 E HN 0.460 nan 8.360 nan 0.000 0.452 91 Q N 0.979 120.640 119.800 -0.232 0.000 2.030 91 Q HA -0.175 4.168 4.340 0.006 0.000 0.204 91 Q C 1.811 177.735 176.000 -0.126 0.000 0.986 91 Q CA 1.290 57.006 55.803 -0.146 0.000 0.843 91 Q CB -0.297 28.395 28.738 -0.075 0.000 0.904 91 Q HN 0.333 nan 8.270 nan 0.000 0.420 92 D N 0.457 120.819 120.400 -0.063 0.000 2.144 92 D HA -0.077 4.567 4.640 0.006 0.000 0.200 92 D C 2.136 178.556 176.300 0.201 0.000 0.978 92 D CA 0.608 54.696 54.000 0.147 0.000 0.833 92 D CB -0.131 40.845 40.800 0.293 0.000 0.961 92 D HN 0.186 nan 8.370 nan 0.000 0.470 93 L N 0.668 121.788 121.223 -0.172 0.000 2.201 93 L HA -0.086 4.257 4.340 0.006 0.000 0.212 93 L C 2.421 179.105 176.870 -0.310 0.000 1.105 93 L CA 0.698 55.394 54.840 -0.240 0.000 0.775 93 L CB -0.266 41.288 42.059 -0.841 0.000 0.913 93 L HN -0.029 nan 8.230 nan 0.000 0.440 94 A N -0.380 122.106 122.820 -0.556 0.000 1.969 94 A HA -0.228 4.095 4.320 0.006 0.000 0.218 94 A C 2.077 179.675 177.584 0.024 0.000 1.169 94 A CA 1.207 53.094 52.037 -0.250 0.000 0.635 94 A CB -0.531 18.374 19.000 -0.159 0.000 0.810 94 A HN 0.427 nan 8.150 nan 0.000 0.445 95 F N -1.143 118.740 119.950 -0.113 0.000 2.118 95 F HA -0.009 4.521 4.527 0.005 0.000 0.293 95 F C 1.890 177.600 175.800 -0.150 0.000 1.102 95 F CA 1.171 59.065 58.000 -0.177 0.000 1.247 95 F CB -0.545 38.255 39.000 -0.334 0.000 1.017 95 F HN 0.323 nan 8.300 nan 0.000 0.475 96 W N -1.230 120.002 121.300 -0.113 0.000 2.402 96 W HA -0.155 4.508 4.660 0.006 0.000 0.286 96 W C 1.595 177.935 176.519 -0.299 0.000 1.221 96 W CA 1.209 58.408 57.345 -0.242 0.000 1.257 96 W CB -0.430 29.051 29.460 0.035 0.000 1.120 96 W HN 0.081 nan 8.180 nan 0.000 0.551 97 Y N -1.124 119.259 120.300 0.140 0.000 2.444 97 Y HA 0.421 4.974 4.550 0.006 0.000 0.252 97 Y C 1.347 177.314 175.900 0.112 0.000 1.091 97 Y CA 0.444 58.628 58.100 0.140 0.000 1.276 97 Y CB 0.358 38.949 38.460 0.219 0.000 1.170 97 Y HN -0.103 nan 8.280 nan 0.000 0.517 98 G N 0.275 109.209 108.800 0.224 0.000 2.566 98 G HA2 -0.174 3.789 3.960 0.006 0.000 0.599 98 G HA3 -0.174 3.789 3.960 0.006 0.000 0.599 98 G C -2.308 172.770 174.900 0.296 0.000 1.292 98 G CA -0.626 44.577 45.100 0.173 0.000 0.922 98 G HN -0.081 nan 8.290 nan 0.000 0.514 99 P HA -0.022 nan 4.420 nan 0.000 0.218 99 P C 1.472 178.863 177.300 0.151 0.000 1.148 99 P CA 1.150 64.375 63.100 0.209 0.000 0.822 99 P CB 0.091 31.854 31.700 0.105 0.000 0.784 100 R N -0.565 119.990 120.500 0.092 0.000 2.480 100 R HA 0.072 4.416 4.340 0.006 0.000 0.277 100 R C 1.693 177.947 176.300 -0.077 0.000 1.008 100 R CA -0.066 56.006 56.100 -0.047 0.000 1.090 100 R CB -1.035 29.256 30.300 -0.015 0.000 1.234 100 R HN 0.489 nan 8.270 nan 0.000 0.549 101 W N 1.068 122.364 121.300 -0.006 0.000 2.304 101 W HA -0.308 4.354 4.660 0.004 0.000 0.315 101 W C 1.152 177.567 176.519 -0.173 0.000 1.233 101 W CA 1.127 58.437 57.345 -0.058 0.000 1.261 101 W CB -1.027 28.398 29.460 -0.058 0.000 1.150 101 W HN 0.111 nan 8.180 nan 0.000 0.494 102 Q N 1.368 120.407 119.800 -1.268 0.000 2.112 102 Q HA -0.246 4.098 4.340 0.006 0.000 0.206 102 Q C 1.947 177.659 176.000 -0.480 0.000 0.987 102 Q CA 2.823 57.913 55.803 -1.188 0.000 0.858 102 Q CB -0.589 27.314 28.738 -1.391 0.000 0.905 102 Q HN 0.554 nan 8.270 nan 0.000 0.420 103 E N -1.286 118.707 120.200 -0.345 0.000 2.481 103 E HA -0.018 4.335 4.350 0.006 0.000 0.195 103 E C 1.053 177.603 176.600 -0.084 0.000 1.047 103 E CA 0.784 57.081 56.400 -0.172 0.000 0.867 103 E CB 0.509 30.131 29.700 -0.130 0.000 0.858 103 E HN 0.425 nan 8.360 nan 0.000 0.513 104 V N -1.926 117.947 119.914 -0.069 0.000 3.382 104 V HA 0.229 4.352 4.120 0.006 0.000 0.296 104 V C 0.613 176.703 176.094 -0.008 0.000 1.529 104 V CA -0.639 61.667 62.300 0.011 0.000 1.048 104 V CB -0.570 31.309 31.823 0.093 0.000 0.878 104 V HN 0.105 nan 8.190 nan 0.000 0.442 105 I N 0.852 121.328 120.570 -0.157 0.000 2.836 105 I HA 0.474 4.648 4.170 0.006 0.000 0.285 105 I C -1.593 174.533 176.117 0.016 0.000 1.174 105 I CA -1.521 59.595 61.300 -0.308 0.000 1.405 105 I CB -0.023 37.745 38.000 -0.387 0.000 1.385 105 I HN 0.055 nan 8.210 nan 0.000 0.594 106 P HA 0.136 nan 4.420 nan 0.000 0.276 106 P C -1.529 175.946 177.300 0.291 0.000 1.244 106 P CA 0.036 63.240 63.100 0.174 0.000 0.801 106 P CB 0.812 32.606 31.700 0.158 0.000 1.006 107 Y N 1.283 121.590 120.300 0.011 0.000 2.400 107 Y HA 0.277 4.831 4.550 0.007 0.000 0.335 107 Y C -0.245 175.593 175.900 -0.103 0.000 1.066 107 Y CA -0.666 57.339 58.100 -0.158 0.000 1.285 107 Y CB 0.435 38.746 38.460 -0.249 0.000 1.103 107 Y HN 0.435 nan 8.280 nan 0.000 0.490 108 T N 2.403 116.831 114.554 -0.209 0.000 2.862 108 T HA 0.445 4.799 4.350 0.006 0.000 0.276 108 T C -2.081 172.407 174.700 -0.354 0.000 0.974 108 T CA -2.118 59.849 62.100 -0.220 0.000 0.966 108 T CB 1.929 70.745 68.868 -0.088 0.000 1.072 108 T HN 0.260 nan 8.240 nan 0.000 0.538 109 P HA -0.028 nan 4.420 nan 0.000 0.215 109 P C 1.635 178.826 177.300 -0.182 0.000 1.153 109 P CA 1.591 64.563 63.100 -0.213 0.000 0.853 109 P CB -0.316 31.307 31.700 -0.128 0.000 0.788 110 A N -1.205 121.535 122.820 -0.133 0.000 1.969 110 A HA -0.174 4.150 4.320 0.006 0.000 0.218 110 A C 2.153 179.690 177.584 -0.078 0.000 1.169 110 A CA 1.685 53.665 52.037 -0.096 0.000 0.635 110 A CB -1.353 17.600 19.000 -0.078 0.000 0.810 110 A HN 0.117 nan 8.150 nan 0.000 0.445 111 M N -1.276 118.250 119.600 -0.123 0.000 2.132 111 M HA -0.175 4.309 4.480 0.006 0.000 0.263 111 M C 2.505 178.748 176.300 -0.095 0.000 1.065 111 M CA 1.886 57.142 55.300 -0.074 0.000 1.122 111 M CB -0.355 32.213 32.600 -0.054 0.000 1.365 111 M HN 0.635 nan 8.290 nan 0.000 0.411 112 Q N 0.781 120.370 119.800 -0.353 0.000 2.079 112 Q HA -0.157 4.187 4.340 0.006 0.000 0.200 112 Q C 2.041 177.999 176.000 -0.070 0.000 0.974 112 Q CA 1.438 57.066 55.803 -0.292 0.000 0.840 112 Q CB 0.076 28.503 28.738 -0.519 0.000 0.898 112 Q HN 0.444 nan 8.270 nan 0.000 0.430 113 R N -0.699 119.757 120.500 -0.075 0.000 2.105 113 R HA -0.189 4.154 4.340 0.006 0.000 0.239 113 R C 2.228 178.543 176.300 0.025 0.000 1.135 113 R CA 1.477 57.556 56.100 -0.034 0.000 0.967 113 R CB -0.503 29.761 30.300 -0.060 0.000 0.861 113 R HN 0.346 nan 8.270 nan 0.000 0.442 114 Y N 1.368 121.604 120.300 -0.106 0.000 2.133 114 Y HA -0.177 4.377 4.550 0.007 0.000 0.287 114 Y C 2.295 178.114 175.900 -0.135 0.000 1.134 114 Y CA 0.766 58.793 58.100 -0.122 0.000 1.133 114 Y CB -0.543 37.832 38.460 -0.142 0.000 0.987 114 Y HN -0.256 nan 8.280 nan 0.000 0.502 115 V N 0.561 120.543 119.914 0.113 0.000 2.332 115 V HA -0.342 3.781 4.120 0.006 0.000 0.248 115 V C 2.414 178.538 176.094 0.050 0.000 1.055 115 V CA 2.328 64.639 62.300 0.019 0.000 1.038 115 V CB -0.699 31.210 31.823 0.143 0.000 0.651 115 V HN 0.314 nan 8.190 nan 0.000 0.450 116 K N 0.236 120.693 120.400 0.096 0.000 2.009 116 K HA -0.271 4.053 4.320 0.006 0.000 0.210 116 K C 2.335 178.958 176.600 0.038 0.000 1.049 116 K CA 1.925 58.268 56.287 0.092 0.000 0.929 116 K CB -0.222 32.305 32.500 0.045 0.000 0.714 116 K HN 0.204 nan 8.250 nan 0.000 0.440 117 R N 0.987 121.483 120.500 -0.008 0.000 2.081 117 R HA -0.044 4.300 4.340 0.006 0.000 0.235 117 R C 2.101 178.316 176.300 -0.143 0.000 1.131 117 R CA 1.524 57.594 56.100 -0.051 0.000 0.960 117 R CB -0.755 29.514 30.300 -0.052 0.000 0.856 117 R HN 0.325 nan 8.270 nan 0.000 0.436 118 L N -0.466 120.615 121.223 -0.236 0.000 2.012 118 L HA -0.256 4.088 4.340 0.006 0.000 0.210 118 L C 2.475 179.177 176.870 -0.280 0.000 1.073 118 L CA 1.680 56.292 54.840 -0.379 0.000 0.748 118 L CB -0.695 41.096 42.059 -0.446 0.000 0.891 118 L HN 0.372 nan 8.230 nan 0.000 0.431 119 H N -0.729 118.287 119.070 -0.090 0.000 2.423 119 H HA -0.127 4.432 4.556 0.005 0.000 0.297 119 H C 2.165 177.462 175.328 -0.050 0.000 1.075 119 H CA 1.224 57.234 56.048 -0.064 0.000 1.342 119 H CB 0.085 29.820 29.762 -0.046 0.000 1.395 119 H HN 0.449 nan 8.280 nan 0.000 0.530 120 E N 0.411 120.648 120.200 0.062 0.000 2.031 120 E HA -0.121 4.232 4.350 0.006 0.000 0.193 120 E C 2.364 178.972 176.600 0.014 0.000 0.994 120 E CA 1.186 57.605 56.400 0.032 0.000 0.800 120 E CB 0.210 29.921 29.700 0.018 0.000 0.752 120 E HN 0.069 nan 8.360 nan 0.000 0.447 121 V N 0.337 120.245 119.914 -0.009 0.000 2.343 121 V HA -0.222 3.902 4.120 0.006 0.000 0.247 121 V C 2.306 178.401 176.094 0.000 0.000 1.051 121 V CA 1.976 64.280 62.300 0.007 0.000 1.036 121 V CB -0.914 30.916 31.823 0.010 0.000 0.654 121 V HN 0.487 nan 8.190 nan 0.000 0.451 122 G N -0.407 108.377 108.800 -0.028 0.000 2.422 122 G HA2 -0.225 3.739 3.960 0.006 0.000 0.218 122 G HA3 -0.225 3.739 3.960 0.006 0.000 0.218 122 G C 1.774 176.673 174.900 -0.001 0.000 1.146 122 G CA 0.669 45.752 45.100 -0.028 0.000 0.769 122 G HN 0.470 nan 8.290 nan 0.000 0.547 123 R N -0.517 119.994 120.500 0.018 0.000 2.140 123 R HA 0.095 4.439 4.340 0.006 0.000 0.213 123 R C 2.611 178.919 176.300 0.012 0.000 1.059 123 R CA 1.508 57.617 56.100 0.016 0.000 1.000 123 R CB 0.040 30.353 30.300 0.022 0.000 0.910 123 R HN 0.497 nan 8.270 nan 0.000 0.455 124 T N -2.204 112.359 114.554 0.016 0.000 2.964 124 T HA 0.057 4.411 4.350 0.006 0.000 0.249 124 T C 0.636 175.348 174.700 0.021 0.000 1.000 124 T CA -0.209 61.900 62.100 0.016 0.000 0.992 124 T CB 0.422 69.299 68.868 0.015 0.000 1.087 124 T HN 0.296 nan 8.240 nan 0.000 0.489 125 E N 1.374 121.590 120.200 0.027 0.000 4.139 125 E HA 0.246 4.600 4.350 0.006 0.000 0.227 125 E C -2.215 174.416 176.600 0.050 0.000 1.187 125 E CA -1.628 54.795 56.400 0.037 0.000 1.324 125 E CB 1.082 30.806 29.700 0.041 0.000 1.207 125 E HN 0.223 nan 8.360 nan 0.000 0.422 126 P HA -0.245 nan 4.420 nan 0.000 0.224 126 P C 1.058 178.417 177.300 0.098 0.000 1.142 126 P CA 1.218 64.346 63.100 0.047 0.000 0.778 126 P CB 0.180 31.894 31.700 0.023 0.000 0.764 127 E N 0.201 120.454 120.200 0.090 0.000 2.478 127 E HA -0.080 4.274 4.350 0.006 0.000 0.198 127 E C 1.710 178.385 176.600 0.124 0.000 1.046 127 E CA 0.551 57.013 56.400 0.104 0.000 0.870 127 E CB -0.831 28.910 29.700 0.067 0.000 0.818 127 E HN 0.368 nan 8.360 nan 0.000 0.527 128 L N -0.052 121.249 121.223 0.130 0.000 2.590 128 L HA 0.092 4.435 4.340 0.006 0.000 0.227 128 L C 2.110 179.118 176.870 0.230 0.000 1.099 128 L CA -0.207 54.724 54.840 0.151 0.000 0.872 128 L CB -0.077 42.062 42.059 0.133 0.000 1.088 128 L HN 0.062 nan 8.230 nan 0.000 0.479 129 L N 0.060 121.424 121.223 0.235 0.000 2.081 129 L HA -0.230 4.113 4.340 0.006 0.000 0.212 129 L C 2.480 179.628 176.870 0.462 0.000 1.080 129 L CA 1.524 56.523 54.840 0.265 0.000 0.754 129 L CB -0.491 41.592 42.059 0.040 0.000 0.893 129 L HN 0.056 nan 8.230 nan 0.000 0.433 130 V N -0.507 119.726 119.914 0.532 0.000 2.453 130 V HA -0.353 3.771 4.120 0.006 0.000 0.252 130 V C 2.537 178.865 176.094 0.389 0.000 1.068 130 V CA 1.963 64.562 62.300 0.497 0.000 1.070 130 V CB -0.537 31.425 31.823 0.232 0.000 0.664 130 V HN 0.574 nan 8.190 nan 0.000 0.461 131 A N -1.658 121.316 122.820 0.257 0.000 1.969 131 A HA -0.213 4.111 4.320 0.006 0.000 0.218 131 A C 2.078 179.741 177.584 0.132 0.000 1.169 131 A CA 1.735 53.862 52.037 0.149 0.000 0.635 131 A CB -0.741 18.270 19.000 0.018 0.000 0.810 131 A HN 0.769 nan 8.150 nan 0.000 0.445 132 H N -0.943 118.262 119.070 0.226 0.000 2.415 132 H HA 0.128 4.688 4.556 0.006 0.000 0.297 132 H C 2.565 177.993 175.328 0.167 0.000 1.048 132 H CA 1.138 57.274 56.048 0.147 0.000 1.365 132 H CB -0.193 29.618 29.762 0.081 0.000 1.421 132 H HN 0.527 nan 8.280 nan 0.000 0.533 133 A N 0.979 124.076 122.820 0.461 0.000 1.902 133 A HA -0.220 4.104 4.320 0.006 0.000 0.217 133 A C 2.278 180.200 177.584 0.562 0.000 1.181 133 A CA 1.494 53.884 52.037 0.588 0.000 0.623 133 A CB -1.028 18.579 19.000 1.013 0.000 0.818 133 A HN 0.490 nan 8.150 nan 0.000 0.443 134 Y N 1.357 121.918 120.300 0.434 0.000 2.070 134 Y HA -0.227 4.327 4.550 0.006 0.000 0.280 134 Y C 2.600 178.619 175.900 0.199 0.000 1.148 134 Y CA 2.631 60.953 58.100 0.369 0.000 1.125 134 Y CB -0.931 37.722 38.460 0.322 0.000 0.975 134 Y HN 0.291 nan 8.280 nan 0.000 0.492 135 T N 1.616 116.232 114.554 0.104 0.000 2.635 135 T HA -0.216 4.138 4.350 0.006 0.000 0.267 135 T C 1.970 176.532 174.700 -0.230 0.000 1.040 135 T CA 1.767 63.762 62.100 -0.175 0.000 1.156 135 T CB -0.256 68.480 68.868 -0.220 0.000 0.863 135 T HN 0.266 nan 8.240 nan 0.000 0.430 136 R N -0.225 120.183 120.500 -0.153 0.000 2.056 136 R HA 0.004 4.347 4.340 0.006 0.000 0.227 136 R C 2.406 178.695 176.300 -0.018 0.000 1.149 136 R CA 1.379 57.369 56.100 -0.183 0.000 0.937 136 R CB -0.895 29.133 30.300 -0.454 0.000 0.835 136 R HN 0.442 nan 8.270 nan 0.000 0.430 137 Y N 1.411 121.796 120.300 0.141 0.000 2.049 137 Y HA -0.165 4.388 4.550 0.006 0.000 0.277 137 Y C 2.516 178.333 175.900 -0.139 0.000 1.143 137 Y CA 1.202 59.348 58.100 0.077 0.000 1.115 137 Y CB -0.945 37.525 38.460 0.017 0.000 0.975 137 Y HN -0.021 nan 8.280 nan 0.000 0.487 138 L N -0.955 120.230 121.223 -0.064 0.000 2.083 138 L HA -0.184 4.159 4.340 0.006 0.000 0.209 138 L C 2.567 179.370 176.870 -0.112 0.000 1.083 138 L CA 1.401 56.137 54.840 -0.173 0.000 0.752 138 L CB -1.315 40.581 42.059 -0.271 0.000 0.899 138 L HN 0.394 nan 8.230 nan 0.000 0.433 139 G N -0.238 108.501 108.800 -0.100 0.000 2.404 139 G HA2 -0.238 3.726 3.960 0.006 0.000 0.215 139 G HA3 -0.238 3.726 3.960 0.006 0.000 0.215 139 G C 1.134 176.075 174.900 0.068 0.000 1.174 139 G CA 0.741 45.832 45.100 -0.015 0.000 0.780 139 G HN 0.294 nan 8.290 nan 0.000 0.537 140 D N -0.050 120.425 120.400 0.126 0.000 2.183 140 D HA -0.050 4.594 4.640 0.006 0.000 0.203 140 D C 2.359 178.769 176.300 0.183 0.000 0.969 140 D CA 0.352 54.484 54.000 0.220 0.000 0.842 140 D CB -0.161 40.871 40.800 0.387 0.000 0.957 140 D HN 0.253 nan 8.370 nan 0.000 0.484 141 L N 0.674 121.903 121.223 0.009 0.000 2.044 141 L HA -0.073 4.271 4.340 0.006 0.000 0.205 141 L C 2.107 178.945 176.870 -0.053 0.000 1.075 141 L CA 1.515 56.221 54.840 -0.223 0.000 0.747 141 L CB -0.560 41.093 42.059 -0.677 0.000 0.903 141 L HN -0.172 nan 8.230 nan 0.000 0.435 142 S N -0.303 115.383 115.700 -0.024 0.000 2.368 142 S HA -0.090 4.384 4.470 0.006 0.000 0.225 142 S C 1.705 176.349 174.600 0.073 0.000 1.030 142 S CA 1.268 59.482 58.200 0.023 0.000 0.999 142 S CB -0.747 62.477 63.200 0.039 0.000 0.844 142 S HN 0.691 nan 8.310 nan 0.000 0.459 143 G N 0.245 109.112 108.800 0.111 0.000 2.833 143 G HA2 0.289 4.253 3.960 0.006 0.000 0.210 143 G HA3 0.289 4.253 3.960 0.006 0.000 0.210 143 G C 1.330 176.344 174.900 0.190 0.000 1.139 143 G CA 0.482 45.664 45.100 0.137 0.000 0.771 143 G HN 0.522 nan 8.290 nan 0.000 0.535 144 G N 0.921 109.859 108.800 0.229 0.000 2.547 144 G HA2 -0.304 3.660 3.960 0.006 0.000 0.221 144 G HA3 -0.304 3.660 3.960 0.006 0.000 0.221 144 G C 1.767 176.872 174.900 0.343 0.000 1.140 144 G CA 1.198 46.515 45.100 0.362 0.000 0.760 144 G HN 0.376 nan 8.290 nan 0.000 0.583 145 Q N -0.130 119.785 119.800 0.192 0.000 2.049 145 Q HA -0.003 4.341 4.340 0.006 0.000 0.198 145 Q C 3.054 179.107 176.000 0.089 0.000 0.971 145 Q CA 1.124 57.003 55.803 0.127 0.000 0.833 145 Q CB -0.738 28.051 28.738 0.084 0.000 0.896 145 Q HN 0.439 nan 8.270 nan 0.000 0.434 146 V N 1.308 121.275 119.914 0.089 0.000 2.427 146 V HA -0.196 3.927 4.120 0.006 0.000 0.248 146 V C 2.404 178.539 176.094 0.068 0.000 1.051 146 V CA 1.136 63.477 62.300 0.068 0.000 1.048 146 V CB -0.546 31.319 31.823 0.070 0.000 0.666 146 V HN 0.241 nan 8.190 nan 0.000 0.456 147 L N -0.102 121.176 121.223 0.091 0.000 2.141 147 L HA -0.168 4.175 4.340 0.006 0.000 0.209 147 L C 2.557 179.370 176.870 -0.096 0.000 1.094 147 L CA 1.631 56.518 54.840 0.079 0.000 0.763 147 L CB -0.566 41.565 42.059 0.120 0.000 0.908 147 L HN 0.322 nan 8.230 nan 0.000 0.437 148 K N 1.469 121.742 120.400 -0.212 0.000 2.025 148 K HA -0.217 4.106 4.320 0.006 0.000 0.207 148 K C 2.207 178.709 176.600 -0.164 0.000 1.049 148 K CA 1.718 57.791 56.287 -0.357 0.000 0.933 148 K CB 0.050 32.479 32.500 -0.119 0.000 0.714 148 K HN 0.322 nan 8.250 nan 0.000 0.438 149 K N 0.371 120.732 120.400 -0.065 0.000 2.147 149 K HA -0.122 4.201 4.320 0.006 0.000 0.205 149 K C 1.961 178.530 176.600 -0.052 0.000 1.049 149 K CA 1.645 57.905 56.287 -0.045 0.000 0.936 149 K CB -0.296 32.196 32.500 -0.014 0.000 0.722 149 K HN 0.163 nan 8.250 nan 0.000 0.446 150 I N 1.700 122.256 120.570 -0.023 0.000 2.202 150 I HA -0.214 3.959 4.170 0.006 0.000 0.242 150 I C 2.774 178.824 176.117 -0.111 0.000 1.091 150 I CA 1.046 62.337 61.300 -0.016 0.000 1.368 150 I CB -0.509 37.561 38.000 0.118 0.000 1.058 150 I HN 0.352 nan 8.210 nan 0.000 0.410 151 A N 0.539 123.275 122.820 -0.141 0.000 1.873 151 A HA -0.290 4.033 4.320 0.006 0.000 0.218 151 A C 2.260 179.682 177.584 -0.269 0.000 1.193 151 A CA 1.814 53.656 52.037 -0.325 0.000 0.629 151 A CB -0.786 17.955 19.000 -0.431 0.000 0.826 151 A HN 0.481 nan 8.150 nan 0.000 0.447 152 Q N -0.789 118.901 119.800 -0.182 0.000 2.045 152 Q HA -0.253 4.091 4.340 0.006 0.000 0.206 152 Q C 2.265 178.201 176.000 -0.107 0.000 0.991 152 Q CA 1.969 57.698 55.803 -0.124 0.000 0.851 152 Q CB -0.262 28.421 28.738 -0.091 0.000 0.911 152 Q HN 0.734 nan 8.270 nan 0.000 0.418 153 K N 0.217 120.557 120.400 -0.101 0.000 2.057 153 K HA -0.136 4.188 4.320 0.006 0.000 0.207 153 K C 1.957 178.497 176.600 -0.100 0.000 1.049 153 K CA 1.232 57.468 56.287 -0.085 0.000 0.931 153 K CB -0.074 32.383 32.500 -0.071 0.000 0.714 153 K HN 0.187 nan 8.250 nan 0.000 0.440 154 A N 0.394 123.129 122.820 -0.143 0.000 1.935 154 A HA 0.054 4.378 4.320 0.006 0.000 0.214 154 A C 1.905 179.402 177.584 -0.146 0.000 1.178 154 A CA 0.647 52.587 52.037 -0.161 0.000 0.640 154 A CB -0.216 18.642 19.000 -0.236 0.000 0.825 154 A HN 0.268 nan 8.150 nan 0.000 0.447 155 L N -0.790 120.339 121.223 -0.156 0.000 2.418 155 L HA 0.007 4.350 4.340 0.006 0.000 0.218 155 L C -0.312 176.554 176.870 -0.006 0.000 1.125 155 L CA 0.131 54.926 54.840 -0.075 0.000 0.835 155 L CB -0.454 41.566 42.059 -0.064 0.000 0.953 155 L HN 0.246 nan 8.230 nan 0.000 0.454 156 D N 1.499 121.878 120.400 -0.035 0.000 2.803 156 D HA -0.173 4.470 4.640 0.006 0.000 0.233 156 D C -0.095 176.204 176.300 -0.001 0.000 1.182 156 D CA 0.761 54.748 54.000 -0.023 0.000 0.726 156 D CB -1.105 39.683 40.800 -0.019 0.000 0.987 156 D HN 0.181 nan 8.370 nan 0.000 0.412 157 L N 0.797 122.013 121.223 -0.011 0.000 2.452 157 L HA 0.264 4.608 4.340 0.006 0.000 0.267 157 L C -0.768 176.083 176.870 -0.031 0.000 1.188 157 L CA -1.266 53.565 54.840 -0.016 0.000 0.821 157 L CB -0.045 41.960 42.059 -0.091 0.000 1.102 157 L HN 0.050 nan 8.230 nan 0.000 0.470 158 P HA 0.053 nan 4.420 nan 0.000 0.274 158 P C -0.303 176.961 177.300 -0.060 0.000 1.246 158 P CA -0.523 62.569 63.100 -0.013 0.000 0.795 158 P CB 0.706 32.424 31.700 0.030 0.000 1.006 159 S N -1.211 114.458 115.700 -0.051 0.000 3.544 159 S HA 0.064 4.538 4.470 0.006 0.000 0.227 159 S C 0.818 175.372 174.600 -0.078 0.000 1.387 159 S CA -0.173 57.986 58.200 -0.068 0.000 1.182 159 S CB -1.534 61.638 63.200 -0.048 0.000 1.243 159 S HN 0.461 nan 8.310 nan 0.000 0.467 160 S N -0.236 115.398 115.700 -0.111 0.000 2.582 160 S HA 0.488 4.961 4.470 0.006 0.000 0.234 160 S C 1.340 175.837 174.600 -0.171 0.000 0.961 160 S CA -0.140 57.995 58.200 -0.108 0.000 0.953 160 S CB -0.449 62.723 63.200 -0.047 0.000 0.800 160 S HN 1.365 nan 8.310 nan 0.000 0.471 161 G N 1.840 110.525 108.800 -0.192 0.000 2.283 161 G HA2 -0.270 3.694 3.960 0.006 0.000 0.280 161 G HA3 -0.270 3.694 3.960 0.006 0.000 0.280 161 G C -0.218 174.532 174.900 -0.250 0.000 1.029 161 G CA 0.758 45.745 45.100 -0.187 0.000 0.840 161 G HN 0.946 nan 8.290 nan 0.000 0.505 162 E N -3.363 116.568 120.200 -0.449 0.000 2.445 162 E HA 0.626 4.979 4.350 0.006 0.000 0.279 162 E C 0.666 176.744 176.600 -0.870 0.000 1.018 162 E CA -0.754 55.346 56.400 -0.501 0.000 0.816 162 E CB 1.188 30.661 29.700 -0.378 0.000 1.356 162 E HN 1.519 nan 8.360 nan 0.000 0.462 163 G N 0.140 108.658 108.800 -0.471 0.000 2.201 163 G HA2 -0.196 3.768 3.960 0.006 0.000 0.212 163 G HA3 -0.196 3.768 3.960 0.006 0.000 0.212 163 G C 0.349 175.475 174.900 0.377 0.000 0.994 163 G CA 0.177 45.142 45.100 -0.226 0.000 0.644 163 G HN 0.376 nan 8.290 nan 0.000 0.508 164 L N 0.224 121.594 121.223 0.245 0.000 3.358 164 L HA 0.483 4.827 4.340 0.006 0.000 0.301 164 L C 2.275 179.357 176.870 0.354 0.000 1.276 164 L CA 0.441 55.575 54.840 0.490 0.000 1.028 164 L CB 0.400 42.677 42.059 0.363 0.000 1.421 164 L HN 0.235 nan 8.230 nan 0.000 0.604 165 A N 0.523 123.442 122.820 0.164 0.000 2.024 165 A HA -0.256 4.068 4.320 0.006 0.000 0.220 165 A C 1.955 179.501 177.584 -0.063 0.000 1.164 165 A CA 1.437 53.488 52.037 0.024 0.000 0.643 165 A CB -0.494 18.484 19.000 -0.037 0.000 0.806 165 A HN 0.483 nan 8.150 nan 0.000 0.451 166 F N -0.053 119.801 119.950 -0.160 0.000 2.161 166 F HA -0.167 4.363 4.527 0.005 0.000 0.300 166 F C 1.400 176.846 175.800 -0.589 0.000 1.089 166 F CA 1.338 59.070 58.000 -0.447 0.000 1.282 166 F CB -0.410 38.280 39.000 -0.516 0.000 1.010 166 F HN 0.216 nan 8.300 nan 0.000 0.485 167 F N 0.098 119.924 119.950 -0.208 0.000 2.802 167 F HA 0.090 4.620 4.527 0.006 0.000 0.300 167 F C 0.599 176.281 175.800 -0.197 0.000 1.168 167 F CA 0.541 58.420 58.000 -0.201 0.000 1.433 167 F CB -0.675 38.367 39.000 0.070 0.000 1.115 167 F HN -0.271 nan 8.300 nan 0.000 0.582 168 T N 0.038 114.467 114.554 -0.208 0.000 2.840 168 T HA 0.341 4.694 4.350 0.006 0.000 0.287 168 T C -0.846 173.673 174.700 -0.302 0.000 0.991 168 T CA -0.368 61.656 62.100 -0.127 0.000 0.964 168 T CB 0.678 69.511 68.868 -0.058 0.000 0.954 168 T HN -0.245 nan 8.240 nan 0.000 0.438 169 F N 5.473 125.288 119.950 -0.225 0.000 2.351 169 F HA 0.292 4.822 4.527 0.006 0.000 0.362 169 F C -0.970 174.708 175.800 -0.202 0.000 1.131 169 F CA -2.306 55.536 58.000 -0.264 0.000 1.187 169 F CB 1.121 39.936 39.000 -0.308 0.000 1.434 169 F HN 0.402 nan 8.300 nan 0.000 0.553 170 P HA -0.175 nan 4.420 nan 0.000 0.219 170 P C 0.170 177.446 177.300 -0.040 0.000 1.146 170 P CA 1.419 64.489 63.100 -0.050 0.000 0.808 170 P CB 0.210 31.870 31.700 -0.067 0.000 0.779 171 N N -0.482 118.189 118.700 -0.048 0.000 2.362 171 N HA 0.194 4.937 4.740 0.006 0.000 0.204 171 N C 0.111 175.551 175.510 -0.116 0.000 1.166 171 N CA -0.065 52.951 53.050 -0.056 0.000 0.831 171 N CB -0.088 38.381 38.487 -0.030 0.000 1.008 171 N HN 0.215 nan 8.380 nan 0.000 0.472 172 I N 0.472 120.965 120.570 -0.129 0.000 2.448 172 I HA 0.263 4.436 4.170 0.006 0.000 0.281 172 I C 0.724 176.787 176.117 -0.090 0.000 1.027 172 I CA -0.465 60.723 61.300 -0.188 0.000 1.111 172 I CB 1.620 39.404 38.000 -0.359 0.000 1.236 172 I HN 0.016 nan 8.210 nan 0.000 0.452 173 A N 4.406 127.194 122.820 -0.053 0.000 1.855 173 A HA -0.046 4.278 4.320 0.006 0.000 0.215 173 A C 1.027 178.599 177.584 -0.021 0.000 1.191 173 A CA 1.351 53.373 52.037 -0.026 0.000 0.613 173 A CB -0.145 18.849 19.000 -0.011 0.000 0.829 173 A HN 0.655 nan 8.150 nan 0.000 0.442 174 S N -1.868 113.823 115.700 -0.014 0.000 2.596 174 S HA 0.675 5.148 4.470 0.006 0.000 0.318 174 S C 0.562 175.163 174.600 0.001 0.000 1.097 174 S CA -0.132 58.066 58.200 -0.004 0.000 1.080 174 S CB 1.676 64.880 63.200 0.007 0.000 0.991 174 S HN 0.803 nan 8.310 nan 0.000 0.471 175 A N 3.503 126.311 122.820 -0.019 0.000 1.933 175 A HA -0.020 4.303 4.320 0.006 0.000 0.218 175 A C 2.079 179.670 177.584 0.011 0.000 1.175 175 A CA 2.101 54.120 52.037 -0.029 0.000 0.628 175 A CB -1.465 17.505 19.000 -0.051 0.000 0.814 175 A HN 0.785 nan 8.150 nan 0.000 0.444 176 T N 0.227 114.785 114.554 0.007 0.000 2.643 176 T HA -0.140 4.214 4.350 0.006 0.000 0.264 176 T C 1.909 176.611 174.700 0.004 0.000 1.045 176 T CA 1.740 63.844 62.100 0.006 0.000 1.155 176 T CB -0.238 68.633 68.868 0.005 0.000 0.863 176 T HN 0.566 nan 8.240 nan 0.000 0.420 177 K N 0.208 120.616 120.400 0.012 0.000 2.147 177 K HA -0.049 4.274 4.320 0.006 0.000 0.205 177 K C 2.021 178.617 176.600 -0.006 0.000 1.049 177 K CA 1.120 57.411 56.287 0.005 0.000 0.936 177 K CB -0.299 32.210 32.500 0.016 0.000 0.722 177 K HN 0.287 nan 8.250 nan 0.000 0.446 178 F N 2.362 122.238 119.950 -0.123 0.000 2.163 178 F HA -0.073 4.458 4.527 0.006 0.000 0.297 178 F C 1.823 177.526 175.800 -0.161 0.000 1.094 178 F CA 1.308 59.191 58.000 -0.194 0.000 1.290 178 F CB 0.075 38.912 39.000 -0.271 0.000 1.017 178 F HN -0.205 nan 8.300 nan 0.000 0.483 179 K N -0.175 120.140 120.400 -0.143 0.000 2.152 179 K HA -0.232 4.091 4.320 0.006 0.000 0.206 179 K C 2.023 178.543 176.600 -0.134 0.000 1.048 179 K CA 1.681 57.878 56.287 -0.150 0.000 0.933 179 K CB -0.214 32.268 32.500 -0.029 0.000 0.721 179 K HN 0.316 nan 8.250 nan 0.000 0.447 180 Q N 0.659 120.388 119.800 -0.118 0.000 2.020 180 Q HA -0.141 4.202 4.340 0.006 0.000 0.202 180 Q C 1.995 177.923 176.000 -0.119 0.000 0.982 180 Q CA 1.175 56.929 55.803 -0.081 0.000 0.838 180 Q CB -0.232 28.474 28.738 -0.054 0.000 0.899 180 Q HN 0.169 nan 8.270 nan 0.000 0.423 181 L N -0.703 120.397 121.223 -0.204 0.000 2.042 181 L HA -0.192 4.152 4.340 0.006 0.000 0.210 181 L C 1.970 178.715 176.870 -0.208 0.000 1.076 181 L CA 1.827 56.547 54.840 -0.199 0.000 0.749 181 L CB -0.745 41.165 42.059 -0.249 0.000 0.893 181 L HN 0.297 nan 8.230 nan 0.000 0.432 182 Y N 0.399 120.363 120.300 -0.560 0.000 2.145 182 Y HA -0.227 4.326 4.550 0.005 0.000 0.286 182 Y C 2.710 178.542 175.900 -0.114 0.000 1.145 182 Y CA 1.940 59.809 58.100 -0.385 0.000 1.148 182 Y CB -0.119 37.998 38.460 -0.571 0.000 0.981 182 Y HN 0.159 nan 8.280 nan 0.000 0.507 183 R N -1.082 119.436 120.500 0.031 0.000 2.096 183 R HA -0.173 4.171 4.340 0.006 0.000 0.235 183 R C 2.655 178.927 176.300 -0.047 0.000 1.127 183 R CA 1.372 57.490 56.100 0.029 0.000 0.968 183 R CB -0.683 29.651 30.300 0.056 0.000 0.861 183 R HN 0.265 nan 8.270 nan 0.000 0.440 184 S N 0.535 116.201 115.700 -0.057 0.000 2.356 184 S HA -0.118 4.356 4.470 0.006 0.000 0.223 184 S C 1.982 176.537 174.600 -0.076 0.000 1.032 184 S CA 0.999 59.167 58.200 -0.054 0.000 1.005 184 S CB 0.011 63.185 63.200 -0.042 0.000 0.867 184 S HN 0.173 nan 8.310 nan 0.000 0.449 185 R N 0.643 121.083 120.500 -0.100 0.000 2.120 185 R HA 0.081 4.425 4.340 0.006 0.000 0.234 185 R C 2.305 178.488 176.300 -0.195 0.000 1.123 185 R CA 1.174 57.195 56.100 -0.130 0.000 0.975 185 R CB -0.877 29.357 30.300 -0.109 0.000 0.866 185 R HN 0.546 nan 8.270 nan 0.000 0.446 186 M N 0.561 120.023 119.600 -0.229 0.000 2.175 186 M HA -0.108 4.375 4.480 0.006 0.000 0.264 186 M C 1.212 177.439 176.300 -0.121 0.000 1.063 186 M CA 1.302 56.482 55.300 -0.201 0.000 1.119 186 M CB -0.270 32.233 32.600 -0.161 0.000 1.377 186 M HN 0.040 nan 8.290 nan 0.000 0.415 187 N N 0.188 118.833 118.700 -0.091 0.000 2.457 187 N HA -0.058 4.685 4.740 0.006 0.000 0.180 187 N C 1.655 177.129 175.510 -0.059 0.000 1.050 187 N CA 1.410 54.421 53.050 -0.064 0.000 0.906 187 N CB -0.305 38.153 38.487 -0.047 0.000 0.968 187 N HN 0.366 nan 8.380 nan 0.000 0.445 188 S N -0.204 115.455 115.700 -0.069 0.000 2.603 188 S HA 0.077 4.550 4.470 0.006 0.000 0.220 188 S C 0.689 175.252 174.600 -0.061 0.000 0.967 188 S CA -0.308 57.857 58.200 -0.058 0.000 0.920 188 S CB -0.166 62.998 63.200 -0.060 0.000 0.773 188 S HN 0.003 nan 8.310 nan 0.000 0.529 189 L N 3.305 124.484 121.223 -0.073 0.000 2.462 189 L HA 0.325 4.668 4.340 0.006 0.000 0.272 189 L C 0.114 176.960 176.870 -0.041 0.000 1.166 189 L CA 0.399 55.200 54.840 -0.064 0.000 0.880 189 L CB 0.279 42.292 42.059 -0.076 0.000 1.142 189 L HN 0.229 nan 8.230 nan 0.000 0.473 190 E N 6.744 126.926 120.200 -0.029 0.000 2.200 190 E HA 0.526 4.879 4.350 0.006 0.000 0.283 190 E C -0.498 176.096 176.600 -0.010 0.000 1.015 190 E CA -0.112 56.277 56.400 -0.019 0.000 0.819 190 E CB 1.385 31.076 29.700 -0.015 0.000 1.081 190 E HN 0.605 nan 8.360 nan 0.000 0.397 191 M N -0.784 118.811 119.600 -0.009 0.000 2.523 191 M HA 0.302 4.785 4.480 0.006 0.000 0.287 191 M C -0.319 175.979 176.300 -0.003 0.000 1.160 191 M CA -0.997 54.302 55.300 -0.002 0.000 0.902 191 M CB 1.531 34.131 32.600 0.000 0.000 1.752 191 M HN 0.226 nan 8.290 nan 0.000 0.504 192 T N -1.208 113.347 114.554 0.000 0.000 2.802 192 T HA 0.349 4.702 4.350 0.006 0.000 0.305 192 T C -2.158 172.541 174.700 -0.001 0.000 1.053 192 T CA -0.859 61.241 62.100 -0.000 0.000 1.058 192 T CB 0.124 68.993 68.868 0.002 0.000 0.988 192 T HN 0.583 nan 8.240 nan 0.000 0.539 193 P HA -0.073 nan 4.420 nan 0.000 0.216 193 P C 1.691 178.990 177.300 -0.001 0.000 1.150 193 P CA 1.522 64.620 63.100 -0.003 0.000 0.837 193 P CB -0.304 31.394 31.700 -0.004 0.000 0.786 194 A N -0.566 122.255 122.820 0.001 0.000 1.851 194 A HA -0.189 4.134 4.320 0.006 0.000 0.216 194 A C 2.390 179.977 177.584 0.006 0.000 1.195 194 A CA 2.079 54.118 52.037 0.004 0.000 0.622 194 A CB -1.712 17.291 19.000 0.005 0.000 0.831 194 A HN 0.020 nan 8.150 nan 0.000 0.444 195 V N 0.269 120.188 119.914 0.009 0.000 2.287 195 V HA -0.284 3.840 4.120 0.006 0.000 0.248 195 V C 2.717 178.818 176.094 0.011 0.000 1.053 195 V CA 2.405 64.713 62.300 0.014 0.000 1.027 195 V CB -0.807 31.025 31.823 0.016 0.000 0.646 195 V HN 0.668 nan 8.190 nan 0.000 0.447 196 R N -0.329 120.172 120.500 0.003 0.000 2.105 196 R HA -0.256 4.087 4.340 0.006 0.000 0.239 196 R C 2.340 178.636 176.300 -0.005 0.000 1.135 196 R CA 2.029 58.126 56.100 -0.005 0.000 0.967 196 R CB -0.186 30.107 30.300 -0.011 0.000 0.861 196 R HN 0.498 nan 8.270 nan 0.000 0.442 197 Q N 0.742 120.541 119.800 -0.002 0.000 2.079 197 Q HA -0.084 4.259 4.340 0.006 0.000 0.200 197 Q C 1.894 177.895 176.000 0.003 0.000 0.974 197 Q CA 1.650 57.452 55.803 -0.002 0.000 0.840 197 Q CB -0.054 28.684 28.738 -0.001 0.000 0.898 197 Q HN 0.282 nan 8.270 nan 0.000 0.430 198 R N -0.849 119.657 120.500 0.009 0.000 2.092 198 R HA -0.052 4.291 4.340 0.006 0.000 0.231 198 R C 2.240 178.552 176.300 0.020 0.000 1.119 198 R CA 1.284 57.394 56.100 0.017 0.000 0.970 198 R CB -0.323 29.991 30.300 0.023 0.000 0.864 198 R HN 0.163 nan 8.270 nan 0.000 0.440 199 V N 1.558 121.483 119.914 0.018 0.000 2.343 199 V HA -0.258 3.865 4.120 0.006 0.000 0.247 199 V C 2.319 178.412 176.094 -0.001 0.000 1.051 199 V CA 1.478 63.789 62.300 0.018 0.000 1.036 199 V CB -0.368 31.463 31.823 0.013 0.000 0.654 199 V HN 0.251 nan 8.190 nan 0.000 0.451 200 I N -0.208 120.355 120.570 -0.011 0.000 2.208 200 I HA -0.163 4.010 4.170 0.006 0.000 0.245 200 I C 2.609 178.727 176.117 0.001 0.000 1.097 200 I CA 1.505 62.795 61.300 -0.016 0.000 1.363 200 I CB -1.223 36.765 38.000 -0.019 0.000 1.051 200 I HN 0.371 nan 8.210 nan 0.000 0.413 201 E N 0.509 120.712 120.200 0.005 0.000 2.072 201 E HA -0.239 4.114 4.350 0.006 0.000 0.191 201 E C 2.057 178.664 176.600 0.012 0.000 0.985 201 E CA 0.993 57.400 56.400 0.010 0.000 0.801 201 E CB -0.174 29.532 29.700 0.011 0.000 0.750 201 E HN 0.399 nan 8.360 nan 0.000 0.452 202 E N 0.839 121.043 120.200 0.006 0.000 2.153 202 E HA -0.106 4.248 4.350 0.006 0.000 0.194 202 E C 1.801 178.346 176.600 -0.093 0.000 0.988 202 E CA 1.193 57.580 56.400 -0.021 0.000 0.811 202 E CB -0.239 29.465 29.700 0.006 0.000 0.746 202 E HN 0.209 nan 8.360 nan 0.000 0.466 203 A N 0.643 123.452 122.820 -0.018 0.000 1.933 203 A HA -0.221 4.102 4.320 0.006 0.000 0.218 203 A C 2.022 179.742 177.584 0.227 0.000 1.175 203 A CA 1.795 53.884 52.037 0.086 0.000 0.628 203 A CB -0.371 18.724 19.000 0.158 0.000 0.814 203 A HN 0.198 nan 8.150 nan 0.000 0.444 204 K N -0.971 119.514 120.400 0.142 0.000 2.025 204 K HA -0.079 4.244 4.320 0.006 0.000 0.207 204 K C 2.139 178.804 176.600 0.107 0.000 1.049 204 K CA 1.678 58.049 56.287 0.141 0.000 0.933 204 K CB -0.482 32.045 32.500 0.046 0.000 0.714 204 K HN 0.439 nan 8.250 nan 0.000 0.438 205 T N 1.377 115.948 114.554 0.028 0.000 2.665 205 T HA -0.226 4.127 4.350 0.006 0.000 0.268 205 T C 2.002 176.656 174.700 -0.077 0.000 1.035 205 T CA 1.599 63.689 62.100 -0.016 0.000 1.151 205 T CB -0.378 68.487 68.868 -0.005 0.000 0.862 205 T HN 0.362 nan 8.240 nan 0.000 0.438 206 A N 0.818 123.556 122.820 -0.137 0.000 1.892 206 A HA -0.084 4.240 4.320 0.006 0.000 0.218 206 A C 2.027 179.431 177.584 -0.301 0.000 1.188 206 A CA 1.621 53.492 52.037 -0.275 0.000 0.631 206 A CB -1.120 17.625 19.000 -0.425 0.000 0.822 206 A HN 0.475 nan 8.150 nan 0.000 0.447 207 F N -0.102 119.758 119.950 -0.150 0.000 2.102 207 F HA -0.138 4.393 4.527 0.006 0.000 0.298 207 F C 2.165 177.871 175.800 -0.157 0.000 1.105 207 F CA 1.630 59.557 58.000 -0.122 0.000 1.239 207 F CB -0.422 38.547 39.000 -0.052 0.000 0.991 207 F HN 0.097 nan 8.300 nan 0.000 0.474 208 L N -0.595 120.651 121.223 0.038 0.000 2.131 208 L HA -0.234 4.109 4.340 0.006 0.000 0.210 208 L C 2.289 179.061 176.870 -0.164 0.000 1.092 208 L CA 0.959 55.777 54.840 -0.037 0.000 0.759 208 L CB -0.733 41.311 42.059 -0.024 0.000 0.903 208 L HN 0.184 nan 8.230 nan 0.000 0.435 209 L N -0.459 120.585 121.223 -0.298 0.000 2.131 209 L HA -0.190 4.154 4.340 0.006 0.000 0.210 209 L C 2.383 178.962 176.870 -0.485 0.000 1.092 209 L CA 0.941 55.496 54.840 -0.475 0.000 0.759 209 L CB -0.530 40.996 42.059 -0.888 0.000 0.903 209 L HN 0.393 nan 8.230 nan 0.000 0.435 210 N N 0.211 118.629 118.700 -0.470 0.000 2.135 210 N HA -0.085 4.658 4.740 0.006 0.000 0.186 210 N C 1.973 177.067 175.510 -0.695 0.000 1.027 210 N CA 1.249 53.970 53.050 -0.550 0.000 0.849 210 N CB 0.014 38.230 38.487 -0.452 0.000 1.002 210 N HN 0.283 nan 8.380 nan 0.000 0.425 211 I N 1.849 122.239 120.570 -0.300 0.000 2.163 211 I HA -0.310 3.864 4.170 0.006 0.000 0.243 211 I C 2.488 178.552 176.117 -0.087 0.000 1.085 211 I CA 1.295 62.554 61.300 -0.067 0.000 1.347 211 I CB -0.321 37.708 38.000 0.048 0.000 1.044 211 I HN 0.161 nan 8.210 nan 0.000 0.408 212 Q N 0.032 119.756 119.800 -0.126 0.000 2.135 212 Q HA -0.261 4.082 4.340 0.006 0.000 0.204 212 Q C 2.264 178.199 176.000 -0.108 0.000 0.981 212 Q CA 1.623 57.371 55.803 -0.092 0.000 0.856 212 Q CB -0.199 28.475 28.738 -0.107 0.000 0.902 212 Q HN 0.404 nan 8.270 nan 0.000 0.425 213 L N -0.437 120.656 121.223 -0.217 0.000 2.093 213 L HA -0.120 4.224 4.340 0.006 0.000 0.208 213 L C 1.698 178.484 176.870 -0.140 0.000 1.085 213 L CA 1.606 56.320 54.840 -0.210 0.000 0.755 213 L CB -0.382 41.505 42.059 -0.286 0.000 0.904 213 L HN 0.080 nan 8.230 nan 0.000 0.435 214 F N 0.554 120.460 119.950 -0.074 0.000 2.146 214 F HA -0.117 4.413 4.527 0.006 0.000 0.298 214 F C 2.460 178.255 175.800 -0.008 0.000 1.096 214 F CA 1.305 59.251 58.000 -0.089 0.000 1.275 214 F CB -1.101 37.926 39.000 0.044 0.000 1.008 214 F HN 0.217 nan 8.300 nan 0.000 0.480 215 E N -0.001 120.322 120.200 0.205 0.000 2.051 215 E HA -0.245 4.108 4.350 0.006 0.000 0.192 215 E C 2.164 178.826 176.600 0.102 0.000 0.991 215 E CA 1.335 57.824 56.400 0.148 0.000 0.799 215 E CB -0.385 29.375 29.700 0.100 0.000 0.748 215 E HN 0.473 nan 8.360 nan 0.000 0.449 216 E N 1.116 121.346 120.200 0.050 0.000 2.058 216 E HA -0.217 4.137 4.350 0.006 0.000 0.194 216 E C 2.201 178.828 176.600 0.045 0.000 0.997 216 E CA 0.885 57.304 56.400 0.031 0.000 0.801 216 E CB -0.037 29.657 29.700 -0.011 0.000 0.746 216 E HN 0.234 nan 8.360 nan 0.000 0.450 217 L N 0.415 121.644 121.223 0.010 0.000 2.083 217 L HA -0.211 4.132 4.340 0.006 0.000 0.209 217 L C 2.837 179.787 176.870 0.135 0.000 1.083 217 L CA 1.370 56.200 54.840 -0.016 0.000 0.752 217 L CB -0.491 41.383 42.059 -0.309 0.000 0.899 217 L HN 0.230 nan 8.230 nan 0.000 0.433 218 Q N 0.567 120.495 119.800 0.213 0.000 2.124 218 Q HA -0.251 4.093 4.340 0.006 0.000 0.202 218 Q C 1.984 178.095 176.000 0.185 0.000 0.977 218 Q CA 1.584 57.553 55.803 0.278 0.000 0.850 218 Q CB -0.028 28.871 28.738 0.268 0.000 0.901 218 Q HN 0.267 nan 8.270 nan 0.000 0.429 219 E N -0.504 119.787 120.200 0.152 0.000 2.274 219 E HA -0.066 4.288 4.350 0.006 0.000 0.194 219 E C 1.412 178.139 176.600 0.211 0.000 0.996 219 E CA 0.734 57.224 56.400 0.151 0.000 0.840 219 E CB -0.106 29.659 29.700 0.108 0.000 0.772 219 E HN 0.514 nan 8.360 nan 0.000 0.491 220 L N -0.551 120.777 121.223 0.175 0.000 2.270 220 L HA 0.060 4.404 4.340 0.006 0.000 0.210 220 L C 1.939 178.846 176.870 0.061 0.000 1.104 220 L CA 0.399 55.345 54.840 0.176 0.000 0.804 220 L CB -0.023 42.109 42.059 0.122 0.000 0.937 220 L HN 0.155 nan 8.230 nan 0.000 0.450 221 L N -1.054 120.220 121.223 0.085 0.000 2.477 221 L HA 0.011 4.355 4.340 0.006 0.000 0.220 221 L C 2.140 179.011 176.870 0.001 0.000 1.106 221 L CA 1.127 55.990 54.840 0.039 0.000 0.851 221 L CB -0.252 41.880 42.059 0.122 0.000 0.994 221 L HN 0.363 nan 8.230 nan 0.000 0.462 222 T N -6.071 108.515 114.554 0.054 0.000 2.959 222 T HA 0.165 4.519 4.350 0.006 0.000 0.254 222 T C 0.576 175.356 174.700 0.134 0.000 1.003 222 T CA -0.346 61.791 62.100 0.062 0.000 0.950 222 T CB 0.023 68.938 68.868 0.079 0.000 1.090 222 T HN 0.263 nan 8.240 nan 0.000 0.503 223 H N 0.000 119.098 119.070 0.046 0.000 2.539 223 H HA 0.000 4.559 4.556 0.006 0.000 0.296 223 H CA 0.000 56.070 56.048 0.036 0.000 1.023 223 H CB 0.000 29.781 29.762 0.031 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496