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 1wat_1_A DATA FIRST_RESID 39 DATA SEQUENCE GFVISNELRQ QQSELTSTWD LMLQTRINLS RSAARMMMDA SNQQSSAKTD DATA SEQUENCE LLQNAKTTLA QAAAHYANFK NMTPLPAMAE ASANVDEKYQ RYQAALAELI DATA SEQUENCE QFLDNGNMDA YFAQPTQGMQ NALGEALGNY ARVSENLYRQ TF 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 39 G C 0.000 174.966 174.900 0.110 0.000 0.946 39 G CA 0.000 45.140 45.100 0.067 0.000 0.502 40 F N 1.744 121.684 119.950 -0.016 0.000 2.373 40 F HA 0.730 5.257 4.527 -0.000 0.000 0.302 40 F C 1.314 177.103 175.800 -0.019 0.000 1.247 40 F CA -0.148 57.842 58.000 -0.016 0.000 1.169 40 F CB 0.895 39.888 39.000 -0.011 0.000 1.309 40 F HN 0.363 nan 8.300 nan 0.000 0.537 41 V N 2.648 122.196 119.914 -0.611 0.000 3.950 41 V HA 0.056 4.176 4.120 -0.000 0.000 0.265 41 V C 0.670 176.554 176.094 -0.350 0.000 0.909 41 V CA 0.223 62.234 62.300 -0.481 0.000 0.910 41 V CB 0.264 31.693 31.823 -0.656 0.000 1.213 41 V HN 0.730 nan 8.190 nan 0.000 0.409 42 I N 0.414 120.822 120.570 -0.270 0.000 3.245 42 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 42 I C 1.299 177.366 176.117 -0.084 0.000 1.269 42 I CA 1.219 62.436 61.300 -0.138 0.000 1.383 42 I CB -0.296 37.642 38.000 -0.103 0.000 1.337 42 I HN 1.208 nan 8.210 nan 0.000 0.599 43 S N 0.581 116.282 115.700 0.002 0.000 1.799 43 S HA -0.414 4.056 4.470 -0.000 0.000 0.230 43 S C 1.518 176.180 174.600 0.103 0.000 0.932 43 S CA 1.204 59.447 58.200 0.072 0.000 1.516 43 S CB -2.229 61.032 63.200 0.101 0.000 1.962 43 S HN 1.094 nan 8.310 nan 0.000 0.542 44 N N 1.904 120.687 118.700 0.139 0.000 2.080 44 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 44 N C -0.077 175.484 175.510 0.085 0.000 1.036 44 N CA 1.538 54.694 53.050 0.176 0.000 0.846 44 N CB -0.167 38.513 38.487 0.321 0.000 1.015 44 N HN 0.678 nan 8.380 nan 0.000 0.423 45 E N 0.583 120.802 120.200 0.031 0.000 2.042 45 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 45 E C -0.007 176.588 176.600 -0.009 0.000 0.975 45 E CA -0.187 56.213 56.400 -0.001 0.000 0.799 45 E CB 1.045 30.727 29.700 -0.031 0.000 1.131 45 E HN 0.402 nan 8.360 nan 0.000 0.423 46 L N 1.783 123.024 121.223 0.030 0.000 3.488 46 L HA -0.045 4.295 4.340 -0.000 0.000 0.396 46 L C 1.605 178.538 176.870 0.104 0.000 1.003 46 L CA 0.153 55.034 54.840 0.069 0.000 1.799 46 L CB -0.089 42.012 42.059 0.070 0.000 2.581 46 L HN 0.160 nan 8.230 nan 0.000 0.537 47 R N 0.823 121.375 120.500 0.087 0.000 2.048 47 R HA 0.106 4.446 4.340 -0.000 0.000 0.224 47 R C 1.001 177.351 176.300 0.082 0.000 1.163 47 R CA 1.323 57.475 56.100 0.087 0.000 0.956 47 R CB -0.080 30.267 30.300 0.078 0.000 0.849 47 R HN 0.022 nan 8.270 nan 0.000 0.435 48 Q N 1.421 121.260 119.800 0.066 0.000 2.381 48 Q HA 0.080 4.420 4.340 -0.000 0.000 0.243 48 Q C -0.621 175.410 176.000 0.051 0.000 1.154 48 Q CA 0.433 56.267 55.803 0.053 0.000 0.899 48 Q CB 0.841 29.598 28.738 0.032 0.000 1.396 48 Q HN 0.429 nan 8.270 nan 0.000 0.485 49 Q N 1.024 120.882 119.800 0.096 0.000 7.930 49 Q HA -0.189 4.151 4.340 -0.000 0.000 0.368 49 Q C 0.559 176.752 176.000 0.323 0.000 0.949 49 Q CA 0.348 56.230 55.803 0.131 0.000 0.543 49 Q CB -0.467 28.273 28.738 0.002 0.000 0.214 49 Q HN 0.495 nan 8.270 nan 0.000 0.897 50 Q N 1.063 121.052 119.800 0.314 0.000 2.172 50 Q HA 0.128 4.468 4.340 -0.000 0.000 0.200 50 Q C 1.527 177.585 176.000 0.097 0.000 0.964 50 Q CA 2.521 58.464 55.803 0.232 0.000 0.855 50 Q CB -0.339 28.575 28.738 0.292 0.000 0.918 50 Q HN 0.279 nan 8.270 nan 0.000 0.444 51 S N -0.416 115.346 115.700 0.104 0.000 2.603 51 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 51 S C 1.332 175.976 174.600 0.074 0.000 0.967 51 S CA 0.278 58.521 58.200 0.071 0.000 0.920 51 S CB -0.112 63.132 63.200 0.073 0.000 0.773 51 S HN 0.401 nan 8.310 nan 0.000 0.529 52 E N 0.731 120.986 120.200 0.091 0.000 2.318 52 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 52 E C 1.824 178.468 176.600 0.073 0.000 0.998 52 E CA 0.225 56.684 56.400 0.098 0.000 0.859 52 E CB -0.100 29.659 29.700 0.098 0.000 0.812 52 E HN 0.491 nan 8.360 nan 0.000 0.492 53 L N 1.296 122.522 121.223 0.007 0.000 2.093 53 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 53 L C 1.979 178.803 176.870 -0.076 0.000 1.085 53 L CA 2.067 56.779 54.840 -0.213 0.000 0.755 53 L CB -1.131 40.586 42.059 -0.570 0.000 0.904 53 L HN -0.025 nan 8.230 nan 0.000 0.435 54 T N -1.408 113.138 114.554 -0.014 0.000 2.918 54 T HA -0.182 4.168 4.350 -0.000 0.000 0.271 54 T C 2.059 176.824 174.700 0.108 0.000 1.104 54 T CA 1.278 63.410 62.100 0.054 0.000 1.114 54 T CB -0.510 68.394 68.868 0.060 0.000 0.855 54 T HN 0.411 nan 8.240 nan 0.000 0.518 55 S N 1.161 116.923 115.700 0.102 0.000 2.349 55 S HA -0.156 4.314 4.470 -0.000 0.000 0.216 55 S C 2.379 177.022 174.600 0.071 0.000 1.033 55 S CA 1.838 60.104 58.200 0.111 0.000 1.021 55 S CB -0.836 62.509 63.200 0.242 0.000 0.968 55 S HN 0.631 nan 8.310 nan 0.000 0.426 56 T N 1.639 116.250 114.554 0.094 0.000 2.653 56 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 56 T C 1.417 176.210 174.700 0.156 0.000 1.035 56 T CA 1.568 63.730 62.100 0.103 0.000 1.154 56 T CB -0.640 68.298 68.868 0.117 0.000 0.862 56 T HN 0.650 nan 8.240 nan 0.000 0.441 57 W N 2.214 123.522 121.300 0.013 0.000 2.342 57 W HA -0.172 4.488 4.660 -0.000 0.000 0.297 57 W C 1.621 178.156 176.519 0.026 0.000 1.213 57 W CA 1.372 58.742 57.345 0.041 0.000 1.251 57 W CB -0.224 29.250 29.460 0.024 0.000 1.136 57 W HN 0.288 nan 8.180 nan 0.000 0.526 58 D N 0.583 121.034 120.400 0.085 0.000 2.149 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 58 D C 2.144 178.375 176.300 -0.115 0.000 0.972 58 D CA 1.156 55.129 54.000 -0.046 0.000 0.835 58 D CB -0.216 40.592 40.800 0.014 0.000 0.966 58 D HN 0.145 nan 8.370 nan 0.000 0.476 59 L N 0.704 121.864 121.223 -0.104 0.000 2.093 59 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 59 L C 2.465 179.244 176.870 -0.151 0.000 1.085 59 L CA 1.014 55.777 54.840 -0.129 0.000 0.755 59 L CB -0.545 41.419 42.059 -0.159 0.000 0.904 59 L HN 0.045 nan 8.230 nan 0.000 0.435 60 M N -1.511 117.989 119.600 -0.166 0.000 2.117 60 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 60 M C 2.250 178.369 176.300 -0.302 0.000 1.065 60 M CA 1.643 56.780 55.300 -0.273 0.000 1.114 60 M CB -0.581 31.839 32.600 -0.301 0.000 1.361 60 M HN 0.225 nan 8.290 nan 0.000 0.408 61 L N -0.121 120.910 121.223 -0.321 0.000 2.131 61 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 61 L C 2.613 179.381 176.870 -0.170 0.000 1.092 61 L CA 1.093 55.766 54.840 -0.279 0.000 0.759 61 L CB -0.639 41.181 42.059 -0.398 0.000 0.903 61 L HN 0.336 nan 8.230 nan 0.000 0.435 62 Q N 0.311 120.019 119.800 -0.152 0.000 2.020 62 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 62 Q C 2.026 177.969 176.000 -0.095 0.000 0.982 62 Q CA 2.583 58.324 55.803 -0.102 0.000 0.838 62 Q CB -0.580 28.102 28.738 -0.094 0.000 0.899 62 Q HN 0.298 nan 8.270 nan 0.000 0.423 63 T N 0.623 115.106 114.554 -0.118 0.000 2.849 63 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 63 T C 1.671 176.317 174.700 -0.090 0.000 1.066 63 T CA 1.417 63.451 62.100 -0.110 0.000 1.130 63 T CB -0.245 68.531 68.868 -0.154 0.000 0.864 63 T HN 0.318 nan 8.240 nan 0.000 0.481 64 R N 0.336 120.779 120.500 -0.095 0.000 2.073 64 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 64 R C 2.332 178.619 176.300 -0.021 0.000 1.120 64 R CA 1.033 57.104 56.100 -0.049 0.000 0.967 64 R CB -0.263 30.013 30.300 -0.039 0.000 0.862 64 R HN 0.397 nan 8.270 nan 0.000 0.436 65 I N 0.479 121.028 120.570 -0.035 0.000 2.252 65 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 65 I C 1.717 177.828 176.117 -0.009 0.000 1.102 65 I CA 1.426 62.716 61.300 -0.016 0.000 1.385 65 I CB -0.410 37.574 38.000 -0.026 0.000 1.064 65 I HN 0.302 nan 8.210 nan 0.000 0.414 66 N N 0.799 119.483 118.700 -0.025 0.000 2.142 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 66 N C 1.988 177.484 175.510 -0.023 0.000 1.023 66 N CA 0.860 53.894 53.050 -0.026 0.000 0.852 66 N CB -0.022 38.440 38.487 -0.041 0.000 0.998 66 N HN 0.213 nan 8.380 nan 0.000 0.424 67 L N 0.155 121.369 121.223 -0.016 0.000 2.012 67 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 67 L C 2.007 178.886 176.870 0.014 0.000 1.073 67 L CA 1.012 55.846 54.840 -0.009 0.000 0.748 67 L CB -0.272 41.818 42.059 0.052 0.000 0.891 67 L HN 0.070 nan 8.230 nan 0.000 0.431 68 S N -1.206 114.542 115.700 0.081 0.000 2.650 68 S HA 0.027 4.497 4.470 -0.000 0.000 0.219 68 S C 1.797 176.436 174.600 0.066 0.000 0.960 68 S CA 0.280 58.547 58.200 0.112 0.000 0.925 68 S CB -0.093 63.184 63.200 0.127 0.000 0.775 68 S HN 0.265 nan 8.310 nan 0.000 0.525 69 R N 0.328 120.844 120.500 0.026 0.000 2.075 69 R HA 0.101 4.441 4.340 -0.000 0.000 0.220 69 R C 2.633 178.934 176.300 0.002 0.000 1.118 69 R CA 1.071 57.181 56.100 0.018 0.000 0.986 69 R CB -0.550 29.752 30.300 0.004 0.000 0.884 69 R HN 0.261 nan 8.270 nan 0.000 0.439 70 S N 0.607 116.291 115.700 -0.027 0.000 2.365 70 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 70 S C 2.020 176.576 174.600 -0.073 0.000 1.039 70 S CA 1.589 59.755 58.200 -0.057 0.000 1.033 70 S CB -0.232 62.916 63.200 -0.087 0.000 0.887 70 S HN 0.447 nan 8.310 nan 0.000 0.447 71 A N 0.854 123.605 122.820 -0.115 0.000 1.969 71 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 71 A C 2.373 179.994 177.584 0.062 0.000 1.169 71 A CA 1.664 53.624 52.037 -0.128 0.000 0.635 71 A CB -1.106 17.724 19.000 -0.284 0.000 0.810 71 A HN 0.746 nan 8.150 nan 0.000 0.445 72 A N -0.436 122.436 122.820 0.088 0.000 2.014 72 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 72 A C 2.201 179.813 177.584 0.048 0.000 1.163 72 A CA 1.332 53.427 52.037 0.097 0.000 0.652 72 A CB -0.307 18.746 19.000 0.088 0.000 0.808 72 A HN 0.524 nan 8.150 nan 0.000 0.449 73 R N -1.197 119.317 120.500 0.024 0.000 2.173 73 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 73 R C 1.947 178.250 176.300 0.004 0.000 1.035 73 R CA 0.876 56.982 56.100 0.009 0.000 1.004 73 R CB -0.222 30.076 30.300 -0.002 0.000 0.917 73 R HN 0.508 nan 8.270 nan 0.000 0.462 74 M N -0.433 119.167 119.600 0.001 0.000 2.358 74 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 74 M C 1.462 177.768 176.300 0.011 0.000 1.064 74 M CA 1.342 56.640 55.300 -0.003 0.000 1.093 74 M CB -0.006 32.581 32.600 -0.022 0.000 1.401 74 M HN 0.069 nan 8.290 nan 0.000 0.440 75 M N -0.791 118.823 119.600 0.024 0.000 2.595 75 M HA 0.066 4.546 4.480 -0.000 0.000 0.248 75 M C 1.580 177.883 176.300 0.006 0.000 1.119 75 M CA 1.056 56.366 55.300 0.016 0.000 1.079 75 M CB -0.060 32.551 32.600 0.018 0.000 1.472 75 M HN 0.214 nan 8.290 nan 0.000 0.501 76 M N -1.313 118.291 119.600 0.006 0.000 2.466 76 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 76 M C 1.746 178.046 176.300 -0.000 0.000 1.122 76 M CA 0.666 55.967 55.300 0.002 0.000 1.157 76 M CB -0.513 32.089 32.600 0.003 0.000 1.352 76 M HN 0.202 nan 8.290 nan 0.000 0.464 77 D N 1.906 122.306 120.400 -0.001 0.000 2.382 77 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 77 D C 1.624 177.922 176.300 -0.003 0.000 1.026 77 D CA 2.085 56.084 54.000 -0.003 0.000 0.913 77 D CB 0.090 40.888 40.800 -0.003 0.000 0.894 77 D HN 0.390 nan 8.370 nan 0.000 0.453 78 A N -0.568 122.250 122.820 -0.003 0.000 2.131 78 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 78 A C 1.068 178.650 177.584 -0.003 0.000 1.158 78 A CA 1.191 53.226 52.037 -0.003 0.000 0.665 78 A CB 0.032 19.030 19.000 -0.004 0.000 0.795 78 A HN 0.289 nan 8.150 nan 0.000 0.460 79 S N -1.544 114.154 115.700 -0.003 0.000 2.570 79 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 79 S C -1.130 173.469 174.600 -0.003 0.000 1.149 79 S CA -0.890 57.308 58.200 -0.003 0.000 0.837 79 S CB 1.290 64.489 63.200 -0.003 0.000 1.124 79 S HN 0.405 nan 8.310 nan 0.000 0.465 80 N N 1.842 120.540 118.700 -0.002 0.000 2.362 80 N HA 0.429 5.169 4.740 -0.000 0.000 0.298 80 N C -1.462 174.047 175.510 -0.002 0.000 1.048 80 N CA -0.257 52.792 53.050 -0.002 0.000 0.858 80 N CB 1.458 39.944 38.487 -0.003 0.000 1.218 80 N HN 0.699 nan 8.380 nan 0.000 0.488 81 Q N 2.976 122.775 119.800 -0.002 0.000 3.091 81 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 81 Q C -0.621 175.378 176.000 -0.001 0.000 0.768 81 Q CA 0.025 55.828 55.803 -0.001 0.000 0.955 81 Q CB 0.121 28.859 28.738 -0.001 0.000 1.533 81 Q HN 0.851 nan 8.270 nan 0.000 0.472 82 Q N 0.099 119.898 119.800 -0.001 0.000 2.217 82 Q HA -0.293 4.047 4.340 -0.000 0.000 0.170 82 Q C -0.354 175.645 176.000 -0.002 0.000 0.597 82 Q CA 2.536 58.338 55.803 -0.001 0.000 1.426 82 Q CB -1.904 26.834 28.738 0.000 0.000 1.504 82 Q HN 0.710 nan 8.270 nan 0.000 0.860 83 S N -0.124 115.575 115.700 -0.002 0.000 2.407 83 S HA -0.280 4.190 4.470 -0.000 0.000 0.235 83 S C 1.597 176.194 174.600 -0.006 0.000 1.036 83 S CA 1.471 59.669 58.200 -0.003 0.000 1.013 83 S CB -0.519 62.679 63.200 -0.003 0.000 0.820 83 S HN 0.630 nan 8.310 nan 0.000 0.476 84 S N 2.783 118.480 115.700 -0.005 0.000 2.380 84 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 84 S C 2.205 176.799 174.600 -0.009 0.000 1.043 84 S CA 1.195 59.391 58.200 -0.007 0.000 1.038 84 S CB -0.852 62.345 63.200 -0.005 0.000 0.872 84 S HN 0.753 nan 8.310 nan 0.000 0.456 85 A N 2.640 125.455 122.820 -0.008 0.000 2.125 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 85 A C 2.026 179.601 177.584 -0.015 0.000 1.156 85 A CA 1.673 53.704 52.037 -0.010 0.000 0.671 85 A CB -0.731 18.265 19.000 -0.008 0.000 0.794 85 A HN 0.767 nan 8.150 nan 0.000 0.459 86 K N -0.866 119.524 120.400 -0.017 0.000 2.052 86 K HA -0.233 4.087 4.320 -0.000 0.000 0.215 86 K C 1.750 178.333 176.600 -0.030 0.000 1.053 86 K CA 2.121 58.393 56.287 -0.025 0.000 0.934 86 K CB -1.360 31.125 32.500 -0.025 0.000 0.717 86 K HN 0.226 nan 8.250 nan 0.000 0.450 87 T N 1.817 116.357 114.554 -0.024 0.000 2.607 87 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 87 T C 1.434 176.119 174.700 -0.025 0.000 1.049 87 T CA 2.041 64.127 62.100 -0.024 0.000 1.162 87 T CB -0.544 68.313 68.868 -0.018 0.000 0.863 87 T HN 0.415 nan 8.240 nan 0.000 0.424 88 D N 1.245 121.632 120.400 -0.020 0.000 2.097 88 D HA -0.047 4.593 4.640 -0.000 0.000 0.195 88 D C 2.101 178.387 176.300 -0.023 0.000 0.989 88 D CA 0.697 54.686 54.000 -0.019 0.000 0.827 88 D CB -0.648 40.143 40.800 -0.015 0.000 0.966 88 D HN 0.201 nan 8.370 nan 0.000 0.456 89 L N 0.375 121.583 121.223 -0.025 0.000 2.127 89 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 89 L C 2.304 179.151 176.870 -0.038 0.000 1.089 89 L CA 0.831 55.653 54.840 -0.029 0.000 0.757 89 L CB -0.889 41.154 42.059 -0.028 0.000 0.899 89 L HN 0.063 nan 8.230 nan 0.000 0.434 90 L N -0.921 120.276 121.223 -0.043 0.000 2.093 90 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 90 L C 2.497 179.340 176.870 -0.044 0.000 1.085 90 L CA 1.522 56.331 54.840 -0.051 0.000 0.755 90 L CB -0.638 41.388 42.059 -0.056 0.000 0.904 90 L HN 0.359 nan 8.230 nan 0.000 0.435 91 Q N -0.446 119.333 119.800 -0.035 0.000 2.083 91 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 91 Q C 1.683 177.665 176.000 -0.031 0.000 0.969 91 Q CA 1.754 57.539 55.803 -0.030 0.000 0.838 91 Q CB -0.237 28.487 28.738 -0.023 0.000 0.900 91 Q HN 0.458 nan 8.270 nan 0.000 0.436 92 N N -0.266 118.416 118.700 -0.030 0.000 2.461 92 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 92 N C 0.787 176.274 175.510 -0.038 0.000 1.134 92 N CA 0.783 53.816 53.050 -0.029 0.000 0.878 92 N CB 0.205 38.677 38.487 -0.024 0.000 0.972 92 N HN 0.383 nan 8.380 nan 0.000 0.456 93 A N 1.108 123.901 122.820 -0.045 0.000 1.903 93 A HA -0.015 4.305 4.320 -0.000 0.000 0.213 93 A C 2.107 179.655 177.584 -0.061 0.000 1.185 93 A CA 0.897 52.900 52.037 -0.056 0.000 0.628 93 A CB -0.089 18.877 19.000 -0.057 0.000 0.830 93 A HN 0.112 nan 8.150 nan 0.000 0.446 94 K N -0.121 120.246 120.400 -0.053 0.000 2.097 94 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 94 K C 2.216 178.789 176.600 -0.045 0.000 1.049 94 K CA 1.844 58.099 56.287 -0.053 0.000 0.933 94 K CB -0.345 32.130 32.500 -0.043 0.000 0.717 94 K HN 0.716 nan 8.250 nan 0.000 0.442 95 T N -1.272 113.260 114.554 -0.037 0.000 2.857 95 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 95 T C 2.092 176.770 174.700 -0.037 0.000 1.048 95 T CA 1.586 63.670 62.100 -0.027 0.000 1.139 95 T CB -0.682 68.175 68.868 -0.018 0.000 0.874 95 T HN 0.258 nan 8.240 nan 0.000 0.455 96 T N 0.907 115.429 114.554 -0.054 0.000 2.867 96 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 96 T C 1.791 176.443 174.700 -0.081 0.000 1.057 96 T CA 0.860 62.916 62.100 -0.072 0.000 1.136 96 T CB -0.629 68.189 68.868 -0.083 0.000 0.874 96 T HN 0.260 nan 8.240 nan 0.000 0.466 97 L N 1.455 122.626 121.223 -0.086 0.000 2.291 97 L HA 0.399 4.739 4.340 -0.000 0.000 0.214 97 L C 2.598 179.443 176.870 -0.041 0.000 1.120 97 L CA 0.965 55.748 54.840 -0.095 0.000 0.799 97 L CB -1.201 40.786 42.059 -0.121 0.000 0.925 97 L HN 0.319 nan 8.230 nan 0.000 0.446 98 A N -0.842 121.965 122.820 -0.020 0.000 1.858 98 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 98 A C 2.176 179.791 177.584 0.051 0.000 1.190 98 A CA 1.773 53.818 52.037 0.014 0.000 0.617 98 A CB -0.555 18.452 19.000 0.011 0.000 0.827 98 A HN 0.596 nan 8.150 nan 0.000 0.443 99 Q N -0.560 119.257 119.800 0.029 0.000 2.135 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 99 Q C 2.425 178.451 176.000 0.043 0.000 0.981 99 Q CA 1.353 57.189 55.803 0.055 0.000 0.856 99 Q CB -0.440 28.263 28.738 -0.058 0.000 0.902 99 Q HN 0.694 nan 8.270 nan 0.000 0.425 100 A N 1.403 124.213 122.820 -0.017 0.000 1.851 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 100 A C 2.367 180.051 177.584 0.166 0.000 1.195 100 A CA 1.849 53.905 52.037 0.033 0.000 0.622 100 A CB -1.166 17.858 19.000 0.041 0.000 0.831 100 A HN 0.419 nan 8.150 nan 0.000 0.444 101 A N -0.222 122.700 122.820 0.170 0.000 1.884 101 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 101 A C 2.565 180.271 177.584 0.204 0.000 1.197 101 A CA 2.956 55.119 52.037 0.209 0.000 0.637 101 A CB -1.273 17.814 19.000 0.146 0.000 0.827 101 A HN 1.274 nan 8.150 nan 0.000 0.450 102 A N -1.287 121.639 122.820 0.176 0.000 1.902 102 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 102 A C 1.977 179.649 177.584 0.147 0.000 1.181 102 A CA 2.039 54.163 52.037 0.146 0.000 0.623 102 A CB -0.893 18.183 19.000 0.128 0.000 0.818 102 A HN 0.670 nan 8.150 nan 0.000 0.443 103 H N -2.588 116.518 119.070 0.060 0.000 2.387 103 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 103 H C 1.809 177.164 175.328 0.046 0.000 1.090 103 H CA 1.767 57.843 56.048 0.047 0.000 1.332 103 H CB -0.521 29.268 29.762 0.045 0.000 1.386 103 H HN 0.680 nan 8.280 nan 0.000 0.516 104 Y N 0.985 121.294 120.300 0.016 0.000 2.165 104 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 104 Y C 2.529 178.400 175.900 -0.049 0.000 1.155 104 Y CA 1.368 59.365 58.100 -0.171 0.000 1.164 104 Y CB -0.513 37.618 38.460 -0.548 0.000 0.978 104 Y HN 0.188 nan 8.280 nan 0.000 0.513 105 A N 0.051 122.912 122.820 0.069 0.000 1.978 105 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 105 A C 2.166 179.713 177.584 -0.061 0.000 1.170 105 A CA 1.903 53.941 52.037 0.003 0.000 0.636 105 A CB -1.102 17.932 19.000 0.056 0.000 0.810 105 A HN 0.743 nan 8.150 nan 0.000 0.448 106 N N -1.669 117.002 118.700 -0.047 0.000 2.109 106 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 106 N C 1.675 177.150 175.510 -0.059 0.000 1.034 106 N CA 1.256 54.272 53.050 -0.056 0.000 0.846 106 N CB -0.250 38.207 38.487 -0.051 0.000 1.010 106 N HN 0.437 nan 8.380 nan 0.000 0.425 107 F N 2.385 122.193 119.950 -0.236 0.000 2.115 107 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 107 F C 2.232 177.838 175.800 -0.323 0.000 1.092 107 F CA 1.438 59.273 58.000 -0.274 0.000 1.245 107 F CB -0.019 38.776 39.000 -0.342 0.000 0.995 107 F HN -0.049 nan 8.300 nan 0.000 0.481 108 K N 0.348 120.587 120.400 -0.268 0.000 1.965 108 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 108 K C 0.748 177.237 176.600 -0.186 0.000 1.046 108 K CA 1.510 57.646 56.287 -0.251 0.000 0.944 108 K CB -1.007 31.365 32.500 -0.214 0.000 0.726 108 K HN 0.225 nan 8.250 nan 0.000 0.441 109 N N 0.893 119.513 118.700 -0.134 0.000 3.167 109 N HA -0.006 4.734 4.740 -0.000 0.000 0.318 109 N C 0.745 176.189 175.510 -0.111 0.000 1.268 109 N CA 0.419 53.411 53.050 -0.096 0.000 1.197 109 N CB 0.096 38.546 38.487 -0.062 0.000 1.464 109 N HN 0.323 nan 8.380 nan 0.000 0.555 110 M N -2.588 116.919 119.600 -0.156 0.000 1.612 110 M HA -0.009 4.471 4.480 -0.000 0.000 0.337 110 M C -0.998 175.159 176.300 -0.238 0.000 0.826 110 M CA 0.288 55.482 55.300 -0.177 0.000 1.128 110 M CB 0.497 32.992 32.600 -0.174 0.000 2.258 110 M HN -0.144 nan 8.290 nan 0.000 0.857 111 T N 4.959 119.337 114.554 -0.293 0.000 2.794 111 T HA 0.443 4.793 4.350 -0.000 0.000 0.304 111 T C -2.560 172.039 174.700 -0.168 0.000 0.973 111 T CA -0.797 61.136 62.100 -0.278 0.000 0.972 111 T CB 0.787 69.441 68.868 -0.356 0.000 0.952 111 T HN 0.239 nan 8.240 nan 0.000 0.509 112 P HA 0.360 nan 4.420 nan 0.000 0.247 112 P C -0.099 177.132 177.300 -0.115 0.000 1.683 112 P CA -0.453 62.585 63.100 -0.103 0.000 1.143 112 P CB 1.025 32.677 31.700 -0.079 0.000 1.577 113 L N 3.449 124.599 121.223 -0.122 0.000 2.865 113 L HA 0.292 4.632 4.340 -0.000 0.000 0.167 113 L C -1.143 175.657 176.870 -0.115 0.000 1.135 113 L CA 0.135 54.895 54.840 -0.134 0.000 0.895 113 L CB -1.500 40.455 42.059 -0.173 0.000 1.643 113 L HN 0.078 nan 8.230 nan 0.000 0.518 114 P HA -0.402 nan 4.420 nan 0.000 0.277 114 P C 0.905 178.140 177.300 -0.109 0.000 0.816 114 P CA 3.072 66.123 63.100 -0.082 0.000 1.003 114 P CB -0.698 30.975 31.700 -0.046 0.000 0.904 115 A N -3.793 118.980 122.820 -0.078 0.000 1.283 115 A HA -0.424 3.896 4.320 -0.000 0.000 0.229 115 A C 1.780 179.358 177.584 -0.010 0.000 0.488 115 A CA 3.553 55.555 52.037 -0.059 0.000 1.094 115 A CB -2.363 16.551 19.000 -0.143 0.000 1.470 115 A HN 0.405 nan 8.150 nan 0.000 0.723 116 M N 0.101 119.679 119.600 -0.036 0.000 2.446 116 M HA 0.231 4.711 4.480 -0.000 0.000 0.263 116 M C 1.759 178.050 176.300 -0.014 0.000 1.066 116 M CA 1.497 56.789 55.300 -0.013 0.000 1.087 116 M CB -0.785 31.748 32.600 -0.111 0.000 1.406 116 M HN 1.848 nan 8.290 nan 0.000 0.459 117 A N 0.901 123.710 122.820 -0.019 0.000 5.395 117 A HA -0.373 3.947 4.320 -0.000 0.000 0.332 117 A C 1.341 178.945 177.584 0.034 0.000 1.754 117 A CA 2.195 54.236 52.037 0.007 0.000 0.716 117 A CB -1.281 17.722 19.000 0.005 0.000 1.411 117 A HN 0.475 nan 8.150 nan 0.000 0.398 118 E N -0.174 120.046 120.200 0.034 0.000 2.338 118 E HA 0.218 4.568 4.350 -0.000 0.000 0.197 118 E C 2.164 178.795 176.600 0.052 0.000 1.007 118 E CA 1.704 58.132 56.400 0.046 0.000 0.849 118 E CB -0.464 29.258 29.700 0.036 0.000 0.774 118 E HN 0.878 nan 8.360 nan 0.000 0.506 119 A N -0.120 122.725 122.820 0.041 0.000 1.851 119 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 119 A C 2.135 179.762 177.584 0.070 0.000 1.195 119 A CA 1.918 53.979 52.037 0.040 0.000 0.622 119 A CB -0.511 18.502 19.000 0.021 0.000 0.831 119 A HN 0.206 nan 8.150 nan 0.000 0.444 120 S N -0.329 115.422 115.700 0.086 0.000 2.634 120 S HA 0.405 4.875 4.470 -0.000 0.000 0.221 120 S C 1.608 176.340 174.600 0.219 0.000 0.952 120 S CA 0.375 58.682 58.200 0.179 0.000 0.930 120 S CB 0.118 63.432 63.200 0.189 0.000 0.780 120 S HN 0.732 nan 8.310 nan 0.000 0.498 121 A N 3.303 126.214 122.820 0.152 0.000 1.968 121 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 121 A C 2.129 179.803 177.584 0.150 0.000 1.169 121 A CA 1.241 53.367 52.037 0.150 0.000 0.638 121 A CB -0.530 18.532 19.000 0.103 0.000 0.812 121 A HN 0.639 nan 8.150 nan 0.000 0.446 122 N N 1.091 119.865 118.700 0.125 0.000 2.104 122 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 122 N C 1.531 177.123 175.510 0.136 0.000 1.024 122 N CA 2.250 55.366 53.050 0.110 0.000 0.853 122 N CB -0.819 37.717 38.487 0.083 0.000 1.008 122 N HN 0.235 nan 8.380 nan 0.000 0.424 123 V N 1.974 121.989 119.914 0.168 0.000 2.332 123 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 123 V C 2.077 178.297 176.094 0.211 0.000 1.055 123 V CA 2.139 64.542 62.300 0.172 0.000 1.038 123 V CB -0.599 31.362 31.823 0.231 0.000 0.651 123 V HN 0.349 nan 8.190 nan 0.000 0.450 124 D N 0.256 120.814 120.400 0.264 0.000 2.162 124 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 124 D C 2.117 178.587 176.300 0.283 0.000 0.967 124 D CA 1.539 55.743 54.000 0.341 0.000 0.840 124 D CB -0.010 40.983 40.800 0.322 0.000 0.972 124 D HN 0.773 nan 8.370 nan 0.000 0.482 125 E N 1.942 122.259 120.200 0.195 0.000 2.072 125 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 125 E C 1.736 178.397 176.600 0.102 0.000 0.985 125 E CA 1.053 57.538 56.400 0.140 0.000 0.801 125 E CB -0.229 29.532 29.700 0.102 0.000 0.750 125 E HN 0.061 nan 8.360 nan 0.000 0.452 126 K N -0.541 119.923 120.400 0.107 0.000 2.366 126 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 126 K C 1.728 178.368 176.600 0.067 0.000 1.044 126 K CA 0.737 57.066 56.287 0.071 0.000 0.973 126 K CB -0.241 32.303 32.500 0.072 0.000 0.767 126 K HN 0.183 nan 8.250 nan 0.000 0.475 127 Y N 2.627 122.929 120.300 0.003 0.000 2.081 127 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 127 Y C 1.973 177.812 175.900 -0.101 0.000 1.163 127 Y CA 1.881 59.930 58.100 -0.086 0.000 1.135 127 Y CB -0.405 37.855 38.460 -0.333 0.000 0.970 127 Y HN 0.052 nan 8.280 nan 0.000 0.498 128 Q N 0.032 119.649 119.800 -0.305 0.000 2.096 128 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 128 Q C 2.481 178.340 176.000 -0.234 0.000 0.982 128 Q CA 2.120 57.743 55.803 -0.300 0.000 0.850 128 Q CB -0.435 28.282 28.738 -0.035 0.000 0.901 128 Q HN 0.460 nan 8.270 nan 0.000 0.422 129 R N -0.246 120.186 120.500 -0.113 0.000 2.080 129 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 129 R C 2.063 178.341 176.300 -0.036 0.000 1.137 129 R CA 1.617 57.684 56.100 -0.055 0.000 0.943 129 R CB -0.532 29.764 30.300 -0.007 0.000 0.846 129 R HN 0.348 nan 8.270 nan 0.000 0.431 130 Y N 1.870 122.049 120.300 -0.202 0.000 2.242 130 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 130 Y C 2.383 178.126 175.900 -0.262 0.000 1.137 130 Y CA 1.259 59.243 58.100 -0.193 0.000 1.181 130 Y CB -0.565 37.806 38.460 -0.148 0.000 0.989 130 Y HN 0.190 nan 8.280 nan 0.000 0.527 131 Q N -0.148 119.404 119.800 -0.415 0.000 2.096 131 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 131 Q C 2.371 178.182 176.000 -0.316 0.000 0.993 131 Q CA 2.061 57.559 55.803 -0.509 0.000 0.862 131 Q CB -0.340 27.971 28.738 -0.711 0.000 0.915 131 Q HN 0.564 nan 8.270 nan 0.000 0.416 132 A N 0.595 123.273 122.820 -0.236 0.000 1.877 132 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 132 A C 2.295 179.794 177.584 -0.142 0.000 1.186 132 A CA 1.923 53.864 52.037 -0.160 0.000 0.620 132 A CB -0.864 18.067 19.000 -0.115 0.000 0.822 132 A HN 0.483 nan 8.150 nan 0.000 0.443 133 A N -0.599 122.168 122.820 -0.088 0.000 1.873 133 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 133 A C 2.070 179.599 177.584 -0.091 0.000 1.193 133 A CA 1.938 53.950 52.037 -0.042 0.000 0.629 133 A CB -0.706 18.348 19.000 0.089 0.000 0.826 133 A HN 0.435 nan 8.150 nan 0.000 0.447 134 L N -0.558 120.573 121.223 -0.153 0.000 2.046 134 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 134 L C 2.924 179.693 176.870 -0.167 0.000 1.077 134 L CA 1.949 56.671 54.840 -0.196 0.000 0.747 134 L CB -1.093 40.736 42.059 -0.384 0.000 0.896 134 L HN 0.424 nan 8.230 nan 0.000 0.432 135 A N -1.296 121.412 122.820 -0.188 0.000 1.930 135 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 135 A C 2.328 179.789 177.584 -0.205 0.000 1.175 135 A CA 1.530 53.464 52.037 -0.171 0.000 0.627 135 A CB -0.480 18.422 19.000 -0.163 0.000 0.815 135 A HN 0.508 nan 8.150 nan 0.000 0.443 136 E N -0.042 119.999 120.200 -0.266 0.000 2.106 136 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 136 E C 1.838 178.084 176.600 -0.591 0.000 0.984 136 E CA 0.779 56.884 56.400 -0.492 0.000 0.806 136 E CB -0.191 29.193 29.700 -0.526 0.000 0.750 136 E HN 0.615 nan 8.360 nan 0.000 0.458 137 L N 0.628 121.706 121.223 -0.241 0.000 2.131 137 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 137 L C 2.362 179.261 176.870 0.049 0.000 1.092 137 L CA 0.761 55.646 54.840 0.075 0.000 0.759 137 L CB -0.315 41.824 42.059 0.133 0.000 0.903 137 L HN 0.276 nan 8.230 nan 0.000 0.435 138 I N -1.164 119.367 120.570 -0.064 0.000 2.133 138 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 138 I C 2.752 178.830 176.117 -0.066 0.000 1.074 138 I CA 0.972 62.234 61.300 -0.063 0.000 1.342 138 I CB -0.450 37.501 38.000 -0.082 0.000 1.053 138 I HN 0.296 nan 8.210 nan 0.000 0.404 139 Q N 0.955 120.684 119.800 -0.119 0.000 1.998 139 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 139 Q C 2.359 178.366 176.000 0.012 0.000 1.002 139 Q CA 2.299 58.047 55.803 -0.091 0.000 0.858 139 Q CB -0.425 28.217 28.738 -0.159 0.000 0.932 139 Q HN 0.330 nan 8.270 nan 0.000 0.416 140 F N 0.748 120.700 119.950 0.004 0.000 2.048 140 F HA -0.305 4.222 4.527 -0.000 0.000 0.296 140 F C 2.570 178.360 175.800 -0.016 0.000 1.109 140 F CA 1.227 59.239 58.000 0.019 0.000 1.214 140 F CB -1.299 37.746 39.000 0.075 0.000 0.963 140 F HN 0.117 nan 8.300 nan 0.000 0.491 141 L N -0.499 120.803 121.223 0.132 0.000 2.017 141 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 141 L C 2.227 179.074 176.870 -0.037 0.000 1.073 141 L CA 1.934 56.742 54.840 -0.055 0.000 0.745 141 L CB -0.760 41.167 42.059 -0.219 0.000 0.894 141 L HN 0.155 nan 8.230 nan 0.000 0.432 142 D N -0.114 120.273 120.400 -0.021 0.000 2.158 142 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 142 D C 1.940 178.240 176.300 0.001 0.000 0.995 142 D CA 1.437 55.425 54.000 -0.019 0.000 0.846 142 D CB 0.039 40.823 40.800 -0.027 0.000 0.941 142 D HN 0.213 nan 8.370 nan 0.000 0.456 143 N N -1.859 116.859 118.700 0.030 0.000 2.402 143 N HA 0.003 4.743 4.740 -0.000 0.000 0.174 143 N C 1.149 176.684 175.510 0.041 0.000 1.027 143 N CA 0.965 54.040 53.050 0.042 0.000 0.891 143 N CB 0.574 39.103 38.487 0.070 0.000 1.016 143 N HN 0.340 nan 8.380 nan 0.000 0.439 144 G N 0.789 109.615 108.800 0.042 0.000 2.229 144 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.189 144 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.189 144 G C -0.179 174.746 174.900 0.042 0.000 1.000 144 G CA -0.432 44.686 45.100 0.030 0.000 0.663 144 G HN 0.356 nan 8.290 nan 0.000 0.493 145 N N 1.374 120.117 118.700 0.072 0.000 2.448 145 N HA 0.292 5.032 4.740 -0.000 0.000 0.250 145 N C 1.542 177.074 175.510 0.037 0.000 1.136 145 N CA -0.280 52.795 53.050 0.042 0.000 0.953 145 N CB 0.370 38.904 38.487 0.078 0.000 1.251 145 N HN 0.104 nan 8.380 nan 0.000 0.502 146 M N 2.231 121.870 119.600 0.064 0.000 2.325 146 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 146 M C 0.895 177.319 176.300 0.207 0.000 1.094 146 M CA 1.111 56.531 55.300 0.201 0.000 1.161 146 M CB -0.873 31.865 32.600 0.231 0.000 1.358 146 M HN 0.373 nan 8.290 nan 0.000 0.446 147 D N 0.881 121.320 120.400 0.065 0.000 2.218 147 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 147 D C 1.863 178.108 176.300 -0.091 0.000 0.976 147 D CA 1.396 55.413 54.000 0.027 0.000 0.853 147 D CB 0.041 40.822 40.800 -0.032 0.000 0.939 147 D HN 0.348 nan 8.370 nan 0.000 0.481 148 A N -0.435 122.169 122.820 -0.361 0.000 2.030 148 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 148 A C 1.889 179.094 177.584 -0.631 0.000 1.164 148 A CA 0.380 52.020 52.037 -0.662 0.000 0.697 148 A CB -0.761 17.380 19.000 -1.431 0.000 0.827 148 A HN 0.325 nan 8.150 nan 0.000 0.457 149 Y N -0.009 119.954 120.300 -0.562 0.000 2.053 149 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 149 Y C 1.864 177.615 175.900 -0.249 0.000 1.159 149 Y CA 2.293 60.268 58.100 -0.207 0.000 1.125 149 Y CB -0.655 37.703 38.460 -0.171 0.000 0.969 149 Y HN 0.265 nan 8.280 nan 0.000 0.492 150 F N -0.169 119.653 119.950 -0.214 0.000 2.186 150 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 150 F C 2.478 178.164 175.800 -0.189 0.000 1.090 150 F CA 1.403 59.262 58.000 -0.236 0.000 1.307 150 F CB -0.763 38.207 39.000 -0.051 0.000 1.019 150 F HN 0.188 nan 8.300 nan 0.000 0.489 151 A N -1.318 121.490 122.820 -0.019 0.000 2.308 151 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 151 A C 1.084 178.642 177.584 -0.043 0.000 1.216 151 A CA -0.147 51.873 52.037 -0.028 0.000 0.864 151 A CB -0.357 18.631 19.000 -0.019 0.000 0.902 151 A HN 0.168 nan 8.150 nan 0.000 0.499 152 Q N 1.799 121.562 119.800 -0.061 0.000 2.296 152 Q HA 0.137 4.477 4.340 -0.000 0.000 0.262 152 Q C -2.352 173.639 176.000 -0.015 0.000 0.981 152 Q CA -1.686 54.131 55.803 0.023 0.000 0.905 152 Q CB 1.014 29.871 28.738 0.198 0.000 1.186 152 Q HN 0.207 nan 8.270 nan 0.000 0.399 153 P HA 0.103 nan 4.420 nan 0.000 0.218 153 P C 0.221 177.503 177.300 -0.031 0.000 1.793 153 P CA -0.139 62.948 63.100 -0.022 0.000 0.941 153 P CB -0.127 31.566 31.700 -0.013 0.000 1.919 154 T N -0.389 114.145 114.554 -0.033 0.000 2.778 154 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 154 T C 1.773 176.421 174.700 -0.087 0.000 1.050 154 T CA 1.557 63.649 62.100 -0.013 0.000 1.137 154 T CB -0.290 68.589 68.868 0.017 0.000 0.860 154 T HN 0.232 nan 8.240 nan 0.000 0.468 155 Q N 0.745 120.495 119.800 -0.085 0.000 2.170 155 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 155 Q C 2.376 178.301 176.000 -0.125 0.000 0.976 155 Q CA 1.685 57.426 55.803 -0.102 0.000 0.858 155 Q CB -0.750 27.953 28.738 -0.059 0.000 0.907 155 Q HN 0.587 nan 8.270 nan 0.000 0.433 156 G N -0.624 108.117 108.800 -0.098 0.000 2.395 156 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 156 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 156 G C 1.159 175.986 174.900 -0.122 0.000 1.177 156 G CA 0.750 45.800 45.100 -0.083 0.000 0.794 156 G HN 0.280 nan 8.290 nan 0.000 0.532 157 M N 0.451 119.962 119.600 -0.148 0.000 2.159 157 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 157 M C 2.393 178.454 176.300 -0.399 0.000 1.063 157 M CA 1.274 56.477 55.300 -0.162 0.000 1.110 157 M CB -0.510 32.059 32.600 -0.053 0.000 1.374 157 M HN 0.403 nan 8.290 nan 0.000 0.411 158 Q N 0.097 119.439 119.800 -0.763 0.000 1.975 158 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 158 Q C 1.869 177.764 176.000 -0.175 0.000 0.990 158 Q CA 1.882 57.130 55.803 -0.924 0.000 0.845 158 Q CB -0.104 28.115 28.738 -0.864 0.000 0.913 158 Q HN 0.441 nan 8.270 nan 0.000 0.420 159 N N 0.453 119.082 118.700 -0.118 0.000 2.037 159 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 159 N C 1.625 177.127 175.510 -0.012 0.000 1.034 159 N CA 1.789 54.831 53.050 -0.013 0.000 0.861 159 N CB -0.691 37.779 38.487 -0.027 0.000 1.039 159 N HN 0.427 nan 8.380 nan 0.000 0.427 160 A N 0.318 123.114 122.820 -0.040 0.000 1.927 160 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 160 A C 2.203 179.786 177.584 -0.001 0.000 1.185 160 A CA 1.405 53.431 52.037 -0.018 0.000 0.639 160 A CB -0.825 18.164 19.000 -0.019 0.000 0.820 160 A HN 0.307 nan 8.150 nan 0.000 0.451 161 L N -0.436 120.811 121.223 0.039 0.000 2.313 161 L HA 0.134 4.474 4.340 -0.000 0.000 0.214 161 L C 2.331 179.121 176.870 -0.134 0.000 1.119 161 L CA 1.579 56.471 54.840 0.087 0.000 0.809 161 L CB -0.713 41.566 42.059 0.365 0.000 0.933 161 L HN 0.311 nan 8.230 nan 0.000 0.449 162 G N -0.804 107.888 108.800 -0.179 0.000 2.453 162 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 162 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 162 G C 1.386 176.126 174.900 -0.268 0.000 1.201 162 G CA 0.828 45.646 45.100 -0.470 0.000 0.784 162 G HN 0.437 nan 8.290 nan 0.000 0.545 163 E N 0.535 120.664 120.200 -0.119 0.000 2.097 163 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 163 E C 2.796 179.366 176.600 -0.050 0.000 1.000 163 E CA 1.352 57.712 56.400 -0.067 0.000 0.804 163 E CB -0.234 29.448 29.700 -0.030 0.000 0.740 163 E HN 0.425 nan 8.360 nan 0.000 0.454 164 A N 0.435 123.228 122.820 -0.045 0.000 1.872 164 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 164 A C 2.139 179.726 177.584 0.004 0.000 1.187 164 A CA 0.960 53.000 52.037 0.006 0.000 0.614 164 A CB -0.463 18.558 19.000 0.034 0.000 0.826 164 A HN 0.162 nan 8.150 nan 0.000 0.442 165 L N -0.844 120.315 121.223 -0.108 0.000 2.179 165 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 165 L C 2.609 179.437 176.870 -0.069 0.000 1.096 165 L CA 0.867 55.627 54.840 -0.135 0.000 0.779 165 L CB -1.012 40.867 42.059 -0.301 0.000 0.922 165 L HN 0.418 nan 8.230 nan 0.000 0.443 166 G N 1.198 109.922 108.800 -0.126 0.000 2.535 166 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 166 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 166 G C 1.316 176.211 174.900 -0.008 0.000 1.122 166 G CA 1.029 46.080 45.100 -0.082 0.000 0.769 166 G HN 0.599 nan 8.290 nan 0.000 0.549 167 N N -0.604 118.115 118.700 0.030 0.000 2.258 167 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 167 N C 1.846 177.416 175.510 0.102 0.000 1.029 167 N CA 0.946 54.028 53.050 0.052 0.000 0.857 167 N CB -0.827 37.694 38.487 0.057 0.000 1.008 167 N HN 0.256 nan 8.380 nan 0.000 0.433 168 Y N 1.240 121.547 120.300 0.012 0.000 2.030 168 Y HA -0.173 4.377 4.550 -0.000 0.000 0.274 168 Y C 2.641 178.572 175.900 0.053 0.000 1.153 168 Y CA 2.695 60.826 58.100 0.052 0.000 1.115 168 Y CB -0.954 37.545 38.460 0.066 0.000 0.969 168 Y HN 0.219 nan 8.280 nan 0.000 0.488 169 A N 0.383 123.389 122.820 0.310 0.000 1.978 169 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 169 A C 2.339 179.983 177.584 0.099 0.000 1.170 169 A CA 1.724 53.877 52.037 0.194 0.000 0.636 169 A CB -0.675 18.388 19.000 0.104 0.000 0.810 169 A HN 0.428 nan 8.150 nan 0.000 0.448 170 R N -0.497 120.040 120.500 0.061 0.000 2.070 170 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 170 R C 1.565 177.864 176.300 -0.001 0.000 1.138 170 R CA 1.653 57.765 56.100 0.019 0.000 0.936 170 R CB -0.931 29.372 30.300 0.006 0.000 0.839 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 V N 1.089 121.000 119.914 -0.004 0.000 3.563 171 V HA -0.022 4.098 4.120 -0.000 0.000 0.299 171 V C 1.177 177.280 176.094 0.016 0.000 1.290 171 V CA 0.582 62.861 62.300 -0.036 0.000 1.201 171 V CB 0.249 32.052 31.823 -0.035 0.000 1.045 171 V HN 0.324 nan 8.190 nan 0.000 0.425 172 S N -0.395 115.338 115.700 0.055 0.000 2.559 172 S HA -0.035 4.435 4.470 -0.000 0.000 0.212 172 S C 1.762 176.441 174.600 0.132 0.000 0.994 172 S CA 0.495 58.798 58.200 0.172 0.000 0.903 172 S CB -0.152 63.131 63.200 0.137 0.000 0.861 172 S HN 0.661 nan 8.310 nan 0.000 0.601 173 E N 2.202 122.448 120.200 0.076 0.000 2.035 173 E HA -0.244 4.106 4.350 -0.000 0.000 0.204 173 E C 1.479 178.067 176.600 -0.020 0.000 1.025 173 E CA 1.452 57.880 56.400 0.045 0.000 0.835 173 E CB -0.276 29.446 29.700 0.037 0.000 0.764 173 E HN 0.333 nan 8.360 nan 0.000 0.457 174 N N 0.080 118.744 118.700 -0.059 0.000 2.494 174 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 174 N C 1.827 177.216 175.510 -0.202 0.000 1.076 174 N CA 0.402 53.392 53.050 -0.100 0.000 0.908 174 N CB 0.191 38.625 38.487 -0.088 0.000 0.967 174 N HN 0.273 nan 8.380 nan 0.000 0.449 175 L N -0.648 120.398 121.223 -0.295 0.000 2.200 175 L HA 0.045 4.385 4.340 -0.000 0.000 0.200 175 L C -0.035 176.323 176.870 -0.853 0.000 1.072 175 L CA 0.535 55.011 54.840 -0.607 0.000 0.787 175 L CB 0.156 41.727 42.059 -0.812 0.000 0.957 175 L HN 0.006 nan 8.230 nan 0.000 0.459 176 Y N -0.216 119.970 120.300 -0.189 0.000 2.821 176 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 176 Y C 0.778 176.494 175.900 -0.307 0.000 1.251 176 Y CA -0.246 57.693 58.100 -0.269 0.000 1.494 176 Y CB 0.452 38.872 38.460 -0.067 0.000 1.493 176 Y HN 0.099 nan 8.280 nan 0.000 0.496 177 R N 0.561 120.647 120.500 -0.690 0.000 4.105 177 R HA -0.061 4.279 4.340 -0.000 0.000 0.041 177 R C 1.598 177.471 176.300 -0.711 0.000 0.789 177 R CA 1.041 56.817 56.100 -0.541 0.000 2.377 177 R CB -0.303 29.895 30.300 -0.170 0.000 1.294 177 R HN 0.443 nan 8.270 nan 0.000 0.464 178 Q N 0.301 119.797 119.800 -0.507 0.000 2.297 178 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 178 Q C -0.461 175.316 176.000 -0.372 0.000 0.962 178 Q CA 1.334 56.919 55.803 -0.363 0.000 0.879 178 Q CB 0.386 28.963 28.738 -0.268 0.000 0.947 178 Q HN 0.236 nan 8.270 nan 0.000 0.462 179 T N -0.814 113.415 114.554 -0.541 0.000 2.841 179 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 179 T C -1.316 173.075 174.700 -0.514 0.000 1.166 179 T CA -0.656 61.221 62.100 -0.372 0.000 1.007 179 T CB 1.310 70.020 68.868 -0.264 0.000 1.253 179 T HN 0.124 nan 8.240 nan 0.000 0.511 180 F N 0.000 120.042 119.950 0.154 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 58.136 58.000 0.226 0.000 1.383 180 F CB 0.000 39.050 39.000 0.084 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574