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 3lyt_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.625 176.600 0.041 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 1 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 2 V N 1.906 121.822 119.914 0.003 0.000 2.328 2 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 2 V C -0.814 175.297 176.094 0.029 0.000 1.021 2 V CA -0.433 61.929 62.300 0.104 0.000 0.838 2 V CB 0.100 31.991 31.823 0.114 0.000 0.999 2 V HN 0.543 nan 8.190 nan 0.000 0.447 3 F N 2.398 122.372 119.950 0.041 0.000 2.371 3 F HA 0.631 5.158 4.527 -0.000 0.000 0.329 3 F C 1.223 176.886 175.800 -0.229 0.000 1.107 3 F CA 0.258 58.212 58.000 -0.077 0.000 1.137 3 F CB 1.134 40.081 39.000 -0.088 0.000 1.214 3 F HN 0.535 nan 8.300 nan 0.000 0.536 4 G N 1.855 110.655 108.800 0.000 0.000 2.395 4 G HA2 0.238 4.198 3.960 -0.000 0.000 0.283 4 G HA3 0.238 4.198 3.960 -0.000 0.000 0.283 4 G C 0.750 175.459 174.900 -0.318 0.000 1.178 4 G CA -0.555 44.464 45.100 -0.135 0.000 0.837 4 G HN 0.831 nan 8.290 nan 0.000 0.518 5 R N 1.008 121.214 120.500 -0.489 0.000 2.162 5 R HA -0.241 4.099 4.340 -0.000 0.000 0.245 5 R C 2.148 178.341 176.300 -0.178 0.000 1.129 5 R CA 2.690 58.509 56.100 -0.468 0.000 0.940 5 R CB -0.802 29.441 30.300 -0.095 0.000 0.875 5 R HN 0.552 nan 8.270 nan 0.000 0.437 6 c N 0.284 118.841 118.600 -0.073 0.000 2.453 6 c HA 0.003 4.573 4.570 -0.000 0.000 0.277 6 c C 2.558 176.648 174.090 -0.001 0.000 1.262 6 c CA 0.713 57.033 56.329 -0.014 0.000 1.718 6 c CB -0.800 41.711 42.510 0.001 0.000 2.031 6 c HN 0.622 nan 8.230 nan 0.000 0.480 7 E N 0.995 121.210 120.200 0.026 0.000 2.209 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 7 E C 1.938 178.629 176.600 0.152 0.000 0.993 7 E CA 0.805 57.272 56.400 0.112 0.000 0.819 7 E CB -0.609 29.190 29.700 0.165 0.000 0.745 7 E HN 0.635 nan 8.360 nan 0.000 0.477 8 L N -0.663 120.580 121.223 0.033 0.000 2.023 8 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 8 L C 2.174 178.941 176.870 -0.172 0.000 1.073 8 L CA 1.397 56.046 54.840 -0.320 0.000 0.745 8 L CB -0.718 41.100 42.059 -0.401 0.000 0.900 8 L HN 0.222 nan 8.230 nan 0.000 0.435 9 A N 0.507 123.276 122.820 -0.085 0.000 1.870 9 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 9 A C 2.414 179.989 177.584 -0.015 0.000 1.224 9 A CA 2.738 54.767 52.037 -0.013 0.000 0.650 9 A CB -1.308 17.710 19.000 0.031 0.000 0.836 9 A HN 0.624 nan 8.150 nan 0.000 0.454 10 A N -0.959 121.860 122.820 -0.001 0.000 1.972 10 A HA 0.182 4.501 4.320 -0.000 0.000 0.219 10 A C 2.453 180.036 177.584 -0.002 0.000 1.169 10 A CA 2.215 54.255 52.037 0.006 0.000 0.635 10 A CB -0.884 18.129 19.000 0.022 0.000 0.810 10 A HN 1.216 nan 8.150 nan 0.000 0.446 11 A N -0.668 122.149 122.820 -0.004 0.000 1.897 11 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 11 A C 2.196 179.800 177.584 0.033 0.000 1.181 11 A CA 1.477 53.534 52.037 0.033 0.000 0.620 11 A CB -0.496 18.545 19.000 0.069 0.000 0.821 11 A HN 0.496 nan 8.150 nan 0.000 0.443 12 M N -0.731 118.825 119.600 -0.074 0.000 2.106 12 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 12 M C 2.241 178.488 176.300 -0.089 0.000 1.068 12 M CA 2.089 57.317 55.300 -0.119 0.000 1.100 12 M CB -0.314 32.183 32.600 -0.171 0.000 1.351 12 M HN 0.374 nan 8.290 nan 0.000 0.404 13 K N -0.063 120.305 120.400 -0.053 0.000 2.097 13 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 13 K C 2.055 178.616 176.600 -0.065 0.000 1.050 13 K CA 1.141 57.404 56.287 -0.039 0.000 0.938 13 K CB 0.070 32.566 32.500 -0.008 0.000 0.718 13 K HN 0.247 nan 8.250 nan 0.000 0.442 14 R N -0.655 119.794 120.500 -0.086 0.000 2.081 14 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 14 R C 1.485 177.619 176.300 -0.276 0.000 1.131 14 R CA 1.523 57.518 56.100 -0.176 0.000 0.960 14 R CB -0.393 29.786 30.300 -0.202 0.000 0.856 14 R HN 0.383 nan 8.270 nan 0.000 0.436 15 H N -0.683 118.301 119.070 -0.142 0.000 2.572 15 H HA 0.104 4.660 4.556 -0.000 0.000 0.278 15 H C 0.776 175.943 175.328 -0.269 0.000 1.050 15 H CA 0.528 56.460 56.048 -0.194 0.000 1.168 15 H CB 0.035 29.667 29.762 -0.216 0.000 1.316 15 H HN 0.493 nan 8.280 nan 0.000 0.610 16 G N 0.478 109.176 108.800 -0.171 0.000 2.246 16 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 16 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 16 G C -0.405 174.254 174.900 -0.402 0.000 1.055 16 G CA -0.134 44.821 45.100 -0.242 0.000 0.851 16 G HN 0.142 nan 8.290 nan 0.000 0.500 17 L N -0.333 120.741 121.223 -0.248 0.000 2.332 17 L HA 0.885 5.225 4.340 -0.000 0.000 0.269 17 L C 0.304 177.180 176.870 0.009 0.000 1.016 17 L CA -0.077 54.606 54.840 -0.262 0.000 0.809 17 L CB 1.613 43.357 42.059 -0.525 0.000 1.280 17 L HN 0.564 nan 8.230 nan 0.000 0.447 18 D N 1.327 121.818 120.400 0.152 0.000 8.644 18 D HA -0.147 4.493 4.640 -0.000 0.000 0.260 18 D C -0.201 176.266 176.300 0.279 0.000 2.405 18 D CA 0.228 54.380 54.000 0.254 0.000 2.292 18 D CB -0.288 40.609 40.800 0.162 0.000 0.893 18 D HN 0.724 nan 8.370 nan 0.000 0.594 19 N N 1.094 119.960 118.700 0.278 0.000 2.714 19 N HA -0.276 4.463 4.740 -0.000 0.000 0.250 19 N C -1.001 174.589 175.510 0.133 0.000 1.117 19 N CA 0.910 54.056 53.050 0.159 0.000 0.719 19 N CB -1.587 36.956 38.487 0.094 0.000 1.081 19 N HN 0.462 nan 8.380 nan 0.000 0.557 20 Y N 1.363 121.806 120.300 0.238 0.000 2.452 20 Y HA 0.237 4.787 4.550 -0.000 0.000 0.348 20 Y C 1.214 177.298 175.900 0.306 0.000 0.985 20 Y CA -0.207 58.021 58.100 0.214 0.000 1.214 20 Y CB 0.478 39.011 38.460 0.121 0.000 1.136 20 Y HN 0.040 nan 8.280 nan 0.000 0.523 21 R N 3.753 124.149 120.500 -0.173 0.000 3.322 21 R HA -0.251 4.089 4.340 -0.000 0.000 0.253 21 R C 1.038 177.347 176.300 0.014 0.000 0.987 21 R CA 0.861 56.951 56.100 -0.017 0.000 0.666 21 R CB -1.565 28.806 30.300 0.119 0.000 1.072 21 R HN 1.217 nan 8.270 nan 0.000 0.447 22 G N -1.392 107.346 108.800 -0.105 0.000 2.179 22 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 22 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 22 G C -0.319 174.358 174.900 -0.371 0.000 0.977 22 G CA 0.462 45.410 45.100 -0.252 0.000 0.641 22 G HN 0.414 nan 8.290 nan 0.000 0.533 23 Y N 2.428 122.796 120.300 0.113 0.000 2.454 23 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 23 Y C 1.203 177.257 175.900 0.257 0.000 0.970 23 Y CA -0.505 57.658 58.100 0.105 0.000 1.204 23 Y CB 0.955 39.415 38.460 -0.001 0.000 1.122 23 Y HN 0.370 nan 8.280 nan 0.000 0.514 24 S N 3.352 119.193 115.700 0.236 0.000 2.560 24 S HA 0.017 4.487 4.470 -0.000 0.000 0.284 24 S C 1.321 176.137 174.600 0.360 0.000 1.327 24 S CA -0.742 57.603 58.200 0.243 0.000 1.055 24 S CB 0.783 64.077 63.200 0.157 0.000 0.868 24 S HN 0.896 nan 8.310 nan 0.000 0.506 25 L N 2.857 124.296 121.223 0.359 0.000 2.043 25 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 25 L C 2.511 179.562 176.870 0.302 0.000 1.075 25 L CA 2.204 57.263 54.840 0.364 0.000 0.752 25 L CB -1.532 40.655 42.059 0.213 0.000 0.891 25 L HN 1.056 nan 8.230 nan 0.000 0.432 26 G N 0.666 109.613 108.800 0.246 0.000 2.513 26 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.219 26 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.219 26 G C 1.188 176.214 174.900 0.210 0.000 1.160 26 G CA 1.203 46.457 45.100 0.257 0.000 0.767 26 G HN 0.749 nan 8.290 nan 0.000 0.571 27 N N -0.707 118.093 118.700 0.167 0.000 2.300 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 27 N C 2.036 177.545 175.510 -0.001 0.000 1.016 27 N CA 0.844 54.004 53.050 0.184 0.000 0.876 27 N CB -0.435 38.319 38.487 0.445 0.000 0.979 27 N HN 0.595 nan 8.380 nan 0.000 0.432 28 W N 1.540 122.830 121.300 -0.017 0.000 2.363 28 W HA -0.047 4.613 4.660 -0.000 0.000 0.296 28 W C 2.399 178.814 176.519 -0.173 0.000 1.212 28 W CA 0.304 57.532 57.345 -0.196 0.000 1.260 28 W CB -0.311 29.040 29.460 -0.181 0.000 1.131 28 W HN -0.139 nan 8.180 nan 0.000 0.530 29 V N -0.645 119.343 119.914 0.123 0.000 2.307 29 V HA -0.330 3.789 4.120 -0.000 0.000 0.245 29 V C 2.236 178.193 176.094 -0.228 0.000 1.045 29 V CA 1.659 63.995 62.300 0.060 0.000 1.024 29 V CB -1.201 30.730 31.823 0.180 0.000 0.651 29 V HN 0.395 nan 8.190 nan 0.000 0.449 30 c N 0.289 118.588 118.600 -0.501 0.000 2.376 30 c HA -0.257 4.313 4.570 -0.000 0.000 0.275 30 c C 3.096 176.935 174.090 -0.419 0.000 1.200 30 c CA 1.389 57.165 56.329 -0.922 0.000 1.756 30 c CB -1.224 40.945 42.510 -0.568 0.000 2.050 30 c HN 0.611 nan 8.230 nan 0.000 0.460 31 A N 0.208 122.987 122.820 -0.069 0.000 1.845 31 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 31 A C 2.503 179.992 177.584 -0.157 0.000 1.195 31 A CA 2.618 54.681 52.037 0.044 0.000 0.616 31 A CB -1.440 17.506 19.000 -0.090 0.000 0.832 31 A HN 0.937 nan 8.150 nan 0.000 0.443 32 A N 0.048 122.745 122.820 -0.205 0.000 1.927 32 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 32 A C 2.058 179.366 177.584 -0.459 0.000 1.185 32 A CA 2.792 54.714 52.037 -0.191 0.000 0.639 32 A CB -0.533 18.454 19.000 -0.021 0.000 0.820 32 A HN 0.569 nan 8.150 nan 0.000 0.451 33 K N -0.612 119.293 120.400 -0.824 0.000 2.001 33 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 33 K C 1.292 177.290 176.600 -1.005 0.000 1.050 33 K CA 2.221 57.600 56.287 -1.513 0.000 0.934 33 K CB -0.655 30.736 32.500 -1.847 0.000 0.718 33 K HN 0.391 nan 8.250 nan 0.000 0.443 34 F N 0.782 120.499 119.950 -0.388 0.000 2.615 34 F HA 0.157 4.684 4.527 -0.000 0.000 0.297 34 F C 2.062 177.787 175.800 -0.124 0.000 1.124 34 F CA 0.311 58.191 58.000 -0.201 0.000 1.451 34 F CB -0.076 38.834 39.000 -0.150 0.000 1.103 34 F HN 0.057 nan 8.300 nan 0.000 0.569 35 E N 0.239 120.428 120.200 -0.018 0.000 2.021 35 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 35 E C 2.185 178.787 176.600 0.002 0.000 0.980 35 E CA 1.812 58.235 56.400 0.038 0.000 0.803 35 E CB -0.565 29.173 29.700 0.063 0.000 0.766 35 E HN 0.339 nan 8.360 nan 0.000 0.449 36 S N -0.820 114.840 115.700 -0.067 0.000 2.632 36 S HA 0.138 4.608 4.470 -0.000 0.000 0.237 36 S C 0.604 175.146 174.600 -0.095 0.000 1.037 36 S CA 0.234 58.410 58.200 -0.041 0.000 1.009 36 S CB 0.404 63.612 63.200 0.014 0.000 0.974 36 S HN 0.104 nan 8.310 nan 0.000 0.544 37 N N 1.085 119.616 118.700 -0.281 0.000 2.782 37 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 37 N C -0.598 174.812 175.510 -0.166 0.000 1.101 37 N CA 0.966 53.794 53.050 -0.368 0.000 0.764 37 N CB -2.281 36.119 38.487 -0.144 0.000 1.122 37 N HN 0.636 nan 8.380 nan 0.000 0.561 38 F N -3.352 116.593 119.950 -0.008 0.000 2.965 38 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 38 F C 0.631 176.506 175.800 0.125 0.000 0.790 38 F CA 0.474 58.505 58.000 0.051 0.000 1.279 38 F CB -2.083 36.965 39.000 0.080 0.000 1.409 38 F HN 0.269 nan 8.300 nan 0.000 0.446 39 N N 0.706 119.532 118.700 0.211 0.000 2.425 39 N HA 0.269 5.009 4.740 -0.000 0.000 0.268 39 N C 0.928 176.537 175.510 0.166 0.000 0.991 39 N CA 0.597 53.751 53.050 0.173 0.000 0.931 39 N CB 1.569 40.122 38.487 0.111 0.000 1.130 39 N HN 0.185 nan 8.380 nan 0.000 0.493 40 T N 1.980 116.651 114.554 0.195 0.000 3.160 40 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 40 T C 0.819 175.597 174.700 0.130 0.000 1.147 40 T CA 1.076 63.278 62.100 0.170 0.000 1.064 40 T CB 0.158 69.175 68.868 0.250 0.000 0.949 40 T HN 0.497 nan 8.240 nan 0.000 0.526 41 Q N 0.490 120.358 119.800 0.113 0.000 2.384 41 Q HA 0.529 4.869 4.340 -0.000 0.000 0.207 41 Q C 0.891 176.946 176.000 0.092 0.000 0.904 41 Q CA 0.102 55.965 55.803 0.100 0.000 0.933 41 Q CB 0.412 29.196 28.738 0.076 0.000 1.077 41 Q HN 0.581 nan 8.270 nan 0.000 0.522 42 A N 0.495 123.364 122.820 0.081 0.000 2.546 42 A HA 0.185 4.505 4.320 -0.000 0.000 0.243 42 A C 0.902 178.506 177.584 0.032 0.000 1.063 42 A CA 0.891 52.959 52.037 0.051 0.000 0.757 42 A CB 0.088 19.115 19.000 0.046 0.000 0.991 42 A HN 0.385 nan 8.150 nan 0.000 0.503 43 T N -0.620 113.916 114.554 -0.031 0.000 3.016 43 T HA 0.084 4.434 4.350 -0.000 0.000 0.271 43 T C 1.232 175.815 174.700 -0.196 0.000 0.968 43 T CA 0.588 62.590 62.100 -0.162 0.000 0.891 43 T CB -0.250 68.523 68.868 -0.157 0.000 1.149 43 T HN 0.861 nan 8.240 nan 0.000 0.524 44 N N 3.016 121.657 118.700 -0.098 0.000 3.201 44 N HA -0.392 4.348 4.740 -0.000 0.000 0.198 44 N C -0.300 175.160 175.510 -0.084 0.000 0.165 44 N CA 2.869 55.877 53.050 -0.069 0.000 3.047 44 N CB -0.996 37.466 38.487 -0.043 0.000 1.089 44 N HN 0.730 nan 8.380 nan 0.000 0.362 45 R N -0.331 120.091 120.500 -0.131 0.000 2.920 45 R HA -0.070 4.270 4.340 -0.000 0.000 0.282 45 R C -0.133 176.139 176.300 -0.046 0.000 0.954 45 R CA 0.866 56.906 56.100 -0.101 0.000 0.659 45 R CB -2.444 27.812 30.300 -0.072 0.000 1.559 45 R HN 0.529 nan 8.270 nan 0.000 0.443 46 N N -0.147 118.533 118.700 -0.033 0.000 2.332 46 N HA 0.238 4.978 4.740 -0.000 0.000 0.282 46 N C 1.208 176.720 175.510 0.004 0.000 1.288 46 N CA 0.465 53.512 53.050 -0.005 0.000 0.949 46 N CB 0.297 38.790 38.487 0.010 0.000 1.108 46 N HN 0.278 nan 8.380 nan 0.000 0.542 47 T N 0.428 114.990 114.554 0.013 0.000 2.555 47 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 47 T C -0.392 174.318 174.700 0.017 0.000 1.083 47 T CA 1.567 63.676 62.100 0.015 0.000 1.179 47 T CB -0.618 68.263 68.868 0.021 0.000 0.863 47 T HN 0.556 nan 8.240 nan 0.000 0.412 48 D N 1.266 121.681 120.400 0.025 0.000 2.508 48 D HA 0.415 5.055 4.640 -0.000 0.000 0.224 48 D C 0.974 177.283 176.300 0.015 0.000 1.171 48 D CA -0.119 53.895 54.000 0.023 0.000 1.006 48 D CB -0.634 40.190 40.800 0.040 0.000 1.073 48 D HN 0.387 nan 8.370 nan 0.000 0.513 49 G N 2.046 110.851 108.800 0.008 0.000 2.425 49 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 49 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 49 G C 0.377 175.284 174.900 0.011 0.000 0.837 49 G CA 1.096 46.198 45.100 0.005 0.000 0.961 49 G HN 0.588 nan 8.290 nan 0.000 0.496 50 S N -1.830 113.881 115.700 0.019 0.000 2.745 50 S HA 0.903 5.373 4.470 -0.000 0.000 0.306 50 S C -0.273 174.334 174.600 0.012 0.000 1.137 50 S CA 0.055 58.278 58.200 0.038 0.000 0.900 50 S CB 2.593 65.828 63.200 0.057 0.000 1.176 50 S HN 1.286 nan 8.310 nan 0.000 0.520 51 T N -1.027 113.532 114.554 0.007 0.000 2.896 51 T HA 0.631 4.981 4.350 -0.000 0.000 0.297 51 T C -2.250 172.349 174.700 -0.169 0.000 1.108 51 T CA -0.698 61.299 62.100 -0.172 0.000 1.004 51 T CB 1.569 70.234 68.868 -0.338 0.000 1.159 51 T HN 0.471 nan 8.240 nan 0.000 0.499 52 D N 1.959 122.225 120.400 -0.223 0.000 2.381 52 D HA 0.446 5.086 4.640 -0.000 0.000 0.235 52 D C -1.235 174.959 176.300 -0.178 0.000 1.068 52 D CA 0.073 54.031 54.000 -0.070 0.000 0.832 52 D CB 0.571 41.371 40.800 0.000 0.000 1.101 52 D HN 0.467 nan 8.370 nan 0.000 0.515 53 Y N 1.287 121.638 120.300 0.085 0.000 2.341 53 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 53 Y C 1.302 177.248 175.900 0.077 0.000 1.014 53 Y CA -0.256 57.889 58.100 0.075 0.000 1.111 53 Y CB 1.846 40.348 38.460 0.070 0.000 1.194 53 Y HN 0.617 nan 8.280 nan 0.000 0.462 54 G N 2.165 111.097 108.800 0.221 0.000 2.681 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 54 G C 0.655 175.625 174.900 0.118 0.000 1.353 54 G CA -0.099 45.097 45.100 0.159 0.000 0.872 54 G HN 0.823 nan 8.290 nan 0.000 0.557 55 I N -0.288 120.340 120.570 0.096 0.000 2.423 55 I HA -0.002 4.167 4.170 -0.000 0.000 0.254 55 I C 2.084 178.221 176.117 0.032 0.000 1.151 55 I CA 1.681 63.020 61.300 0.065 0.000 1.421 55 I CB -0.136 37.889 38.000 0.043 0.000 1.079 55 I HN 0.387 nan 8.210 nan 0.000 0.431 56 L N -0.328 120.937 121.223 0.070 0.000 2.858 56 L HA 0.196 4.536 4.340 -0.000 0.000 0.251 56 L C 0.174 177.227 176.870 0.305 0.000 1.149 56 L CA -0.028 54.877 54.840 0.108 0.000 0.955 56 L CB 0.288 42.392 42.059 0.076 0.000 1.289 56 L HN 0.180 nan 8.230 nan 0.000 0.542 57 Q N 1.057 120.988 119.800 0.219 0.000 2.453 57 Q HA -0.192 4.147 4.340 -0.000 0.000 0.330 57 Q C -0.164 175.968 176.000 0.220 0.000 1.417 57 Q CA 0.662 56.589 55.803 0.206 0.000 0.902 57 Q CB -1.812 27.027 28.738 0.169 0.000 1.154 57 Q HN 0.479 nan 8.270 nan 0.000 0.395 58 I N 1.258 121.965 120.570 0.228 0.000 2.556 58 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 58 I C 0.978 177.249 176.117 0.256 0.000 1.114 58 I CA 0.197 61.597 61.300 0.167 0.000 1.418 58 I CB 0.460 38.536 38.000 0.126 0.000 1.394 58 I HN 0.258 nan 8.210 nan 0.000 0.552 59 N N 3.165 122.031 118.700 0.278 0.000 2.479 59 N HA 0.053 4.793 4.740 -0.000 0.000 0.285 59 N C 1.094 176.813 175.510 0.348 0.000 1.075 59 N CA -0.357 52.861 53.050 0.280 0.000 0.967 59 N CB 1.180 39.790 38.487 0.205 0.000 1.137 59 N HN 0.618 nan 8.380 nan 0.000 0.472 60 S N 3.644 119.530 115.700 0.310 0.000 2.537 60 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 60 S C 1.749 176.413 174.600 0.107 0.000 0.981 60 S CA 0.313 58.665 58.200 0.253 0.000 0.948 60 S CB -0.309 63.077 63.200 0.311 0.000 0.759 60 S HN 0.581 nan 8.310 nan 0.000 0.531 61 R N 0.218 120.772 120.500 0.090 0.000 2.103 61 R HA -0.105 4.234 4.340 -0.000 0.000 0.234 61 R C 1.431 177.536 176.300 -0.326 0.000 1.132 61 R CA 2.188 58.258 56.100 -0.051 0.000 0.925 61 R CB -0.606 29.777 30.300 0.138 0.000 0.842 61 R HN 0.681 nan 8.270 nan 0.000 0.430 62 W N -2.389 118.709 121.300 -0.336 0.000 2.901 62 W HA 0.131 4.791 4.660 -0.000 0.000 0.281 62 W C 1.729 177.833 176.519 -0.690 0.000 1.167 62 W CA -0.672 56.291 57.345 -0.637 0.000 1.506 62 W CB -0.368 28.448 29.460 -1.073 0.000 0.985 62 W HN 0.133 nan 8.180 nan 0.000 0.590 63 W N -0.248 121.162 121.300 0.183 0.000 2.704 63 W HA 0.204 4.864 4.660 -0.000 0.000 0.266 63 W C 0.813 177.363 176.519 0.051 0.000 1.266 63 W CA 0.178 57.587 57.345 0.107 0.000 1.377 63 W CB -0.080 29.435 29.460 0.091 0.000 1.082 63 W HN -0.307 nan 8.180 nan 0.000 0.608 64 c N -1.062 117.664 118.600 0.211 0.000 3.241 64 c HA 0.597 5.167 4.570 -0.000 0.000 0.312 64 c C -0.718 173.384 174.090 0.019 0.000 1.350 64 c CA -1.396 54.988 56.329 0.092 0.000 1.415 64 c CB 0.959 43.499 42.510 0.049 0.000 1.770 64 c HN 0.134 nan 8.230 nan 0.000 0.466 65 N N 0.925 119.613 118.700 -0.021 0.000 2.419 65 N HA 0.490 5.230 4.740 -0.000 0.000 0.277 65 N C 0.159 175.638 175.510 -0.052 0.000 1.006 65 N CA -0.009 53.019 53.050 -0.037 0.000 0.923 65 N CB 1.102 39.567 38.487 -0.037 0.000 1.140 65 N HN 0.868 nan 8.380 nan 0.000 0.488 66 D N 1.990 122.376 120.400 -0.024 0.000 2.498 66 D HA 0.194 4.834 4.640 -0.000 0.000 0.223 66 D C 0.931 177.235 176.300 0.006 0.000 1.125 66 D CA 0.411 54.407 54.000 -0.007 0.000 0.835 66 D CB -0.212 40.632 40.800 0.072 0.000 1.086 66 D HN 0.699 nan 8.370 nan 0.000 0.510 67 G N 0.238 109.033 108.800 -0.008 0.000 2.144 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 67 G C 0.457 175.350 174.900 -0.011 0.000 0.988 67 G CA 0.033 45.126 45.100 -0.012 0.000 0.659 67 G HN 0.363 nan 8.290 nan 0.000 0.522 68 R N -0.803 119.693 120.500 -0.007 0.000 3.474 68 R HA 0.799 5.139 4.340 -0.000 0.000 0.224 68 R C 0.342 176.622 176.300 -0.033 0.000 1.554 68 R CA 0.572 56.666 56.100 -0.011 0.000 0.952 68 R CB -0.259 30.048 30.300 0.012 0.000 1.691 68 R HN 0.853 nan 8.270 nan 0.000 0.512 69 T N 1.101 115.638 114.554 -0.029 0.000 0.541 69 T HA -0.071 4.279 4.350 -0.000 0.000 0.774 69 T C -2.343 172.306 174.700 -0.085 0.000 0.992 69 T CA -0.181 61.887 62.100 -0.053 0.000 4.077 69 T CB -0.737 68.086 68.868 -0.075 0.000 2.303 69 T HN 0.510 nan 8.240 nan 0.000 0.398 70 P HA 0.078 nan 4.420 nan 0.000 0.249 70 P C 1.047 178.264 177.300 -0.138 0.000 1.227 70 P CA 1.544 64.590 63.100 -0.090 0.000 0.753 70 P CB -0.396 31.268 31.700 -0.060 0.000 0.966 71 G N -1.317 107.370 108.800 -0.188 0.000 4.302 71 G HA2 0.078 4.037 3.960 -0.000 0.000 0.137 71 G HA3 0.078 4.037 3.960 -0.000 0.000 0.137 71 G C -0.282 174.470 174.900 -0.247 0.000 1.147 71 G CA 0.526 45.480 45.100 -0.244 0.000 1.041 71 G HN 0.257 nan 8.290 nan 0.000 0.344 72 S N 1.066 116.563 115.700 -0.339 0.000 3.644 72 S HA -0.098 4.372 4.470 -0.000 0.000 0.584 72 S C 0.689 175.127 174.600 -0.271 0.000 0.658 72 S CA 1.285 59.317 58.200 -0.281 0.000 1.414 72 S CB -1.065 62.046 63.200 -0.147 0.000 0.901 72 S HN 1.122 nan 8.310 nan 0.000 0.867 73 R N 3.198 123.458 120.500 -0.399 0.000 2.748 73 R HA 0.687 5.027 4.340 -0.000 0.000 0.220 73 R C 0.093 176.283 176.300 -0.184 0.000 1.404 73 R CA -0.337 55.573 56.100 -0.316 0.000 1.039 73 R CB 0.240 30.309 30.300 -0.384 0.000 1.904 73 R HN 0.942 nan 8.270 nan 0.000 0.529 74 N N -0.923 117.713 118.700 -0.106 0.000 2.929 74 N HA 0.014 4.754 4.740 -0.000 0.000 0.245 74 N C -0.947 174.605 175.510 0.070 0.000 1.081 74 N CA -0.537 52.519 53.050 0.010 0.000 1.048 74 N CB 1.397 39.915 38.487 0.053 0.000 1.629 74 N HN 0.427 nan 8.380 nan 0.000 0.598 75 L N 1.179 122.503 121.223 0.167 0.000 2.607 75 L HA 0.484 4.824 4.340 -0.000 0.000 0.228 75 L C -0.784 176.280 176.870 0.323 0.000 1.123 75 L CA 0.110 55.104 54.840 0.258 0.000 0.890 75 L CB -0.227 42.041 42.059 0.348 0.000 1.103 75 L HN 0.666 nan 8.230 nan 0.000 0.468 76 c N 0.000 118.787 118.600 0.312 0.000 2.435 76 c HA 0.347 4.916 4.570 -0.000 0.000 0.333 76 c C 1.209 175.368 174.090 0.115 0.000 1.202 76 c CA -0.754 55.700 56.329 0.207 0.000 1.830 76 c CB 0.986 43.638 42.510 0.236 0.000 2.326 76 c HN 0.338 nan 8.230 nan 0.000 0.507 77 N N 1.417 120.160 118.700 0.071 0.000 2.715 77 N HA 0.371 5.111 4.740 -0.000 0.000 0.254 77 N C -0.633 174.892 175.510 0.026 0.000 1.306 77 N CA 0.469 53.543 53.050 0.041 0.000 0.956 77 N CB -0.495 38.007 38.487 0.025 0.000 1.296 77 N HN 0.532 nan 8.380 nan 0.000 0.512 78 I N -0.960 119.627 120.570 0.029 0.000 3.149 78 I HA 0.315 4.485 4.170 -0.000 0.000 0.310 78 I C -2.461 173.644 176.117 -0.020 0.000 1.343 78 I CA -2.323 58.978 61.300 0.001 0.000 0.955 78 I CB 2.278 40.279 38.000 0.001 0.000 1.309 78 I HN -0.138 nan 8.210 nan 0.000 0.478 79 P HA 0.188 nan 4.420 nan 0.000 0.280 79 P C 0.428 177.646 177.300 -0.136 0.000 1.244 79 P CA -0.228 62.826 63.100 -0.077 0.000 0.784 79 P CB 0.584 32.245 31.700 -0.063 0.000 0.913 80 c N 1.461 119.922 118.600 -0.233 0.000 2.397 80 c HA -0.147 4.423 4.570 -0.000 0.000 0.286 80 c C 2.614 176.392 174.090 -0.519 0.000 1.308 80 c CA 1.938 57.970 56.329 -0.495 0.000 1.805 80 c CB -1.939 40.033 42.510 -0.897 0.000 1.952 80 c HN 0.693 nan 8.230 nan 0.000 0.518 81 S N 0.985 116.509 115.700 -0.292 0.000 2.481 81 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 81 S C 1.797 176.346 174.600 -0.085 0.000 0.996 81 S CA 1.038 59.142 58.200 -0.161 0.000 0.942 81 S CB -0.314 62.833 63.200 -0.088 0.000 0.768 81 S HN 0.641 nan 8.310 nan 0.000 0.520 82 A N 1.153 123.922 122.820 -0.085 0.000 2.067 82 A HA 0.313 4.633 4.320 -0.000 0.000 0.217 82 A C 1.906 179.470 177.584 -0.032 0.000 1.156 82 A CA 0.589 52.599 52.037 -0.046 0.000 0.683 82 A CB -0.490 18.484 19.000 -0.043 0.000 0.808 82 A HN 0.453 nan 8.150 nan 0.000 0.455 83 L N -0.711 120.485 121.223 -0.044 0.000 2.395 83 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 83 L C 1.655 178.561 176.870 0.059 0.000 1.130 83 L CA 1.131 55.975 54.840 0.008 0.000 0.826 83 L CB -0.400 41.680 42.059 0.035 0.000 0.941 83 L HN 0.346 nan 8.230 nan 0.000 0.451 84 L N -1.675 119.575 121.223 0.045 0.000 2.700 84 L HA 0.186 4.526 4.340 -0.000 0.000 0.234 84 L C 0.719 177.627 176.870 0.064 0.000 1.156 84 L CA -0.205 54.687 54.840 0.086 0.000 0.946 84 L CB -0.090 42.031 42.059 0.104 0.000 1.216 84 L HN 0.055 nan 8.230 nan 0.000 0.493 85 S N -0.813 114.914 115.700 0.045 0.000 2.593 85 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 85 S C 1.338 175.982 174.600 0.074 0.000 1.334 85 S CA -0.479 57.747 58.200 0.043 0.000 1.015 85 S CB 1.750 64.966 63.200 0.027 0.000 0.912 85 S HN 0.109 nan 8.310 nan 0.000 0.541 86 S N 0.454 116.193 115.700 0.065 0.000 2.453 86 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 86 S C 0.511 175.196 174.600 0.143 0.000 1.005 86 S CA 0.724 58.967 58.200 0.072 0.000 0.949 86 S CB -0.239 62.966 63.200 0.008 0.000 0.774 86 S HN 0.838 nan 8.310 nan 0.000 0.510 87 D N 0.577 121.045 120.400 0.113 0.000 2.168 87 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 87 D C 0.722 177.052 176.300 0.050 0.000 1.050 87 D CA -0.602 53.473 54.000 0.125 0.000 0.857 87 D CB 0.757 41.608 40.800 0.085 0.000 1.169 87 D HN 0.205 nan 8.370 nan 0.000 0.453 88 I N 0.783 121.339 120.570 -0.025 0.000 3.806 88 I HA 0.150 4.320 4.170 -0.000 0.000 0.321 88 I C 0.692 176.552 176.117 -0.429 0.000 1.315 88 I CA -0.381 60.797 61.300 -0.203 0.000 1.148 88 I CB -0.162 37.667 38.000 -0.285 0.000 1.028 88 I HN 0.217 nan 8.210 nan 0.000 0.415 89 T N 1.825 116.136 114.554 -0.405 0.000 2.622 89 T HA -0.198 4.151 4.350 -0.000 0.000 0.266 89 T C 2.200 176.734 174.700 -0.276 0.000 1.047 89 T CA 2.142 63.973 62.100 -0.447 0.000 1.159 89 T CB -0.261 68.558 68.868 -0.081 0.000 0.863 89 T HN 0.637 nan 8.240 nan 0.000 0.422 90 A N 1.256 123.981 122.820 -0.159 0.000 1.917 90 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 90 A C 2.641 180.160 177.584 -0.109 0.000 1.182 90 A CA 2.203 54.179 52.037 -0.102 0.000 0.633 90 A CB -0.980 17.985 19.000 -0.058 0.000 0.819 90 A HN 0.441 nan 8.150 nan 0.000 0.448 91 S N -0.788 114.834 115.700 -0.131 0.000 2.368 91 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 91 S C 1.910 176.403 174.600 -0.178 0.000 1.029 91 S CA 1.251 59.384 58.200 -0.113 0.000 0.988 91 S CB -0.377 62.764 63.200 -0.098 0.000 0.838 91 S HN 0.345 nan 8.310 nan 0.000 0.462 92 V N 3.084 122.830 119.914 -0.281 0.000 2.295 92 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 92 V C 2.131 178.053 176.094 -0.286 0.000 1.049 92 V CA 1.598 63.683 62.300 -0.358 0.000 1.024 92 V CB -0.717 30.830 31.823 -0.459 0.000 0.648 92 V HN 0.445 nan 8.190 nan 0.000 0.447 93 N N -0.709 117.866 118.700 -0.209 0.000 2.142 93 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 93 N C 1.872 177.317 175.510 -0.109 0.000 1.023 93 N CA 1.739 54.704 53.050 -0.141 0.000 0.852 93 N CB -0.814 37.618 38.487 -0.092 0.000 0.998 93 N HN 0.542 nan 8.380 nan 0.000 0.424 94 c N 1.184 119.724 118.600 -0.099 0.000 2.453 94 c HA 0.098 4.668 4.570 -0.000 0.000 0.277 94 c C 2.844 176.835 174.090 -0.165 0.000 1.262 94 c CA 1.087 57.360 56.329 -0.094 0.000 1.718 94 c CB -1.200 41.278 42.510 -0.053 0.000 2.031 94 c HN 0.475 nan 8.230 nan 0.000 0.480 95 A N 0.668 123.427 122.820 -0.102 0.000 1.940 95 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 95 A C 2.163 179.764 177.584 0.028 0.000 1.176 95 A CA 1.939 54.000 52.037 0.040 0.000 0.631 95 A CB -0.586 18.394 19.000 -0.033 0.000 0.814 95 A HN 0.803 nan 8.150 nan 0.000 0.446 96 K N -0.659 119.679 120.400 -0.103 0.000 2.283 96 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 96 K C 1.663 178.287 176.600 0.039 0.000 1.048 96 K CA 0.982 57.252 56.287 -0.029 0.000 0.948 96 K CB -0.042 32.397 32.500 -0.101 0.000 0.742 96 K HN 0.201 nan 8.250 nan 0.000 0.458 97 K N 1.369 121.750 120.400 -0.032 0.000 2.021 97 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 97 K C 2.136 178.680 176.600 -0.094 0.000 1.047 97 K CA 0.933 57.209 56.287 -0.017 0.000 0.943 97 K CB -0.515 31.992 32.500 0.013 0.000 0.725 97 K HN 0.104 nan 8.250 nan 0.000 0.439 98 I N 0.797 121.140 120.570 -0.378 0.000 2.145 98 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 98 I C 2.375 178.360 176.117 -0.220 0.000 1.075 98 I CA 1.207 62.130 61.300 -0.629 0.000 1.332 98 I CB -0.541 36.870 38.000 -0.981 0.000 1.033 98 I HN -0.110 nan 8.210 nan 0.000 0.410 99 V N 0.380 120.304 119.914 0.017 0.000 2.594 99 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 99 V C 2.361 178.507 176.094 0.088 0.000 1.069 99 V CA 2.355 64.726 62.300 0.118 0.000 1.082 99 V CB -0.169 31.852 31.823 0.330 0.000 0.680 99 V HN 0.433 nan 8.190 nan 0.000 0.469 100 S N -0.887 114.867 115.700 0.091 0.000 2.489 100 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 100 S C 1.614 176.260 174.600 0.076 0.000 0.995 100 S CA 0.719 58.979 58.200 0.100 0.000 0.934 100 S CB -0.303 62.962 63.200 0.109 0.000 0.771 100 S HN 0.682 nan 8.310 nan 0.000 0.522 101 D N 0.943 121.380 120.400 0.060 0.000 2.407 101 D HA 0.009 4.649 4.640 -0.000 0.000 0.234 101 D C 1.446 177.765 176.300 0.032 0.000 1.029 101 D CA 0.905 54.949 54.000 0.074 0.000 0.937 101 D CB -0.123 40.763 40.800 0.144 0.000 0.882 101 D HN 0.520 nan 8.370 nan 0.000 0.531 102 G N 1.107 109.925 108.800 0.031 0.000 2.784 102 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.204 102 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.204 102 G C 1.021 175.935 174.900 0.023 0.000 1.300 102 G CA 0.208 45.323 45.100 0.024 0.000 0.863 102 G HN 0.410 nan 8.290 nan 0.000 0.541 103 N N 2.288 120.986 118.700 -0.003 0.000 2.585 103 N HA 0.145 4.885 4.740 -0.000 0.000 0.188 103 N C 1.773 177.276 175.510 -0.011 0.000 1.102 103 N CA 1.608 54.652 53.050 -0.011 0.000 0.920 103 N CB -0.237 38.224 38.487 -0.044 0.000 0.963 103 N HN 1.425 nan 8.380 nan 0.000 0.447 104 G N 1.357 110.153 108.800 -0.007 0.000 2.596 104 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.295 104 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.295 104 G C 0.646 175.415 174.900 -0.218 0.000 1.240 104 G CA 0.441 45.515 45.100 -0.043 0.000 0.985 104 G HN 0.270 nan 8.290 nan 0.000 0.555 105 M N 1.413 120.689 119.600 -0.540 0.000 2.557 105 M HA -0.002 4.478 4.480 -0.000 0.000 0.259 105 M C 2.160 178.274 176.300 -0.310 0.000 1.086 105 M CA 0.790 55.636 55.300 -0.757 0.000 1.096 105 M CB -0.458 30.871 32.600 -2.119 0.000 1.424 105 M HN 0.484 nan 8.290 nan 0.000 0.488 106 N N 1.221 119.889 118.700 -0.054 0.000 2.430 106 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 106 N C 1.612 177.155 175.510 0.055 0.000 1.032 106 N CA 1.250 54.384 53.050 0.139 0.000 0.893 106 N CB -0.157 38.391 38.487 0.102 0.000 0.957 106 N HN 0.352 nan 8.380 nan 0.000 0.442 107 A N 0.259 123.007 122.820 -0.120 0.000 2.024 107 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 107 A C 0.648 177.993 177.584 -0.398 0.000 1.164 107 A CA 0.642 52.458 52.037 -0.368 0.000 0.643 107 A CB -0.245 18.294 19.000 -0.768 0.000 0.806 107 A HN 0.291 nan 8.150 nan 0.000 0.451 108 W N 0.071 121.340 121.300 -0.053 0.000 2.291 108 W HA 0.402 5.062 4.660 -0.000 0.000 0.312 108 W C 0.631 177.224 176.519 0.123 0.000 1.061 108 W CA -0.931 56.428 57.345 0.022 0.000 1.296 108 W CB 0.996 30.449 29.460 -0.012 0.000 1.223 108 W HN -0.035 nan 8.180 nan 0.000 0.421 109 V N 3.926 123.979 119.914 0.231 0.000 2.237 109 V HA -0.341 3.779 4.120 -0.000 0.000 0.245 109 V C 2.407 178.601 176.094 0.167 0.000 1.046 109 V CA 2.830 65.228 62.300 0.164 0.000 1.007 109 V CB -1.225 30.653 31.823 0.092 0.000 0.638 109 V HN 0.717 nan 8.190 nan 0.000 0.445 110 A N -1.231 121.692 122.820 0.171 0.000 2.042 110 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 110 A C 1.939 179.593 177.584 0.117 0.000 1.167 110 A CA 2.301 54.411 52.037 0.122 0.000 0.649 110 A CB -0.982 18.114 19.000 0.160 0.000 0.809 110 A HN 0.785 nan 8.150 nan 0.000 0.457 111 W N 1.174 122.506 121.300 0.053 0.000 2.409 111 W HA -0.183 4.477 4.660 -0.000 0.000 0.299 111 W C 2.480 178.981 176.519 -0.031 0.000 1.203 111 W CA 1.923 59.265 57.345 -0.004 0.000 1.298 111 W CB -0.069 29.389 29.460 -0.003 0.000 1.127 111 W HN 0.421 nan 8.180 nan 0.000 0.528 112 R N -0.193 120.419 120.500 0.186 0.000 2.115 112 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 112 R C 1.735 177.921 176.300 -0.189 0.000 1.111 112 R CA 1.722 57.807 56.100 -0.025 0.000 0.976 112 R CB -1.186 29.192 30.300 0.131 0.000 0.870 112 R HN 0.367 nan 8.270 nan 0.000 0.445 113 N N 0.418 119.031 118.700 -0.144 0.000 2.135 113 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 113 N C 1.542 176.876 175.510 -0.294 0.000 1.027 113 N CA 0.947 53.895 53.050 -0.170 0.000 0.849 113 N CB 0.056 38.477 38.487 -0.110 0.000 1.002 113 N HN 0.118 nan 8.380 nan 0.000 0.425 114 R N -0.479 119.769 120.500 -0.420 0.000 2.257 114 R HA 0.269 4.609 4.340 -0.000 0.000 0.195 114 R C 1.793 177.754 176.300 -0.565 0.000 0.921 114 R CA 0.285 56.003 56.100 -0.637 0.000 1.069 114 R CB -0.173 29.334 30.300 -1.321 0.000 1.115 114 R HN 0.195 nan 8.270 nan 0.000 0.571 115 c N 0.590 118.820 118.600 -0.617 0.000 2.524 115 c HA 0.192 4.762 4.570 -0.000 0.000 0.284 115 c C 0.982 174.619 174.090 -0.755 0.000 1.346 115 c CA -0.563 55.373 56.329 -0.656 0.000 1.739 115 c CB -0.276 41.632 42.510 -1.004 0.000 2.119 115 c HN 0.311 nan 8.230 nan 0.000 0.501 116 K N 1.026 120.769 120.400 -1.094 0.000 2.367 116 K HA 0.306 4.625 4.320 -0.000 0.000 0.275 116 K C 0.865 177.247 176.600 -0.363 0.000 1.125 116 K CA 1.092 56.873 56.287 -0.845 0.000 1.133 116 K CB -0.430 31.633 32.500 -0.728 0.000 0.875 116 K HN 0.644 nan 8.250 nan 0.000 0.467 117 G N 2.379 111.048 108.800 -0.217 0.000 2.650 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 117 G C -0.059 174.815 174.900 -0.044 0.000 2.403 117 G CA -0.275 44.764 45.100 -0.101 0.000 1.493 117 G HN 0.642 nan 8.290 nan 0.000 0.459 118 T N 1.288 115.822 114.554 -0.033 0.000 2.616 118 T HA 0.080 4.430 4.350 -0.000 0.000 0.369 118 T C 0.252 174.977 174.700 0.042 0.000 1.022 118 T CA 1.474 63.586 62.100 0.020 0.000 1.135 118 T CB 0.158 69.068 68.868 0.069 0.000 1.063 118 T HN 0.383 nan 8.240 nan 0.000 0.514 119 D N 0.577 121.006 120.400 0.049 0.000 2.870 119 D HA 0.389 5.029 4.640 -0.000 0.000 0.241 119 D C 1.309 177.656 176.300 0.077 0.000 1.234 119 D CA 0.234 54.263 54.000 0.049 0.000 0.844 119 D CB -0.469 40.350 40.800 0.031 0.000 1.051 119 D HN 0.465 nan 8.370 nan 0.000 0.469 120 V N 0.360 120.340 119.914 0.110 0.000 0.667 120 V HA -0.590 3.530 4.120 -0.000 0.000 0.092 120 V C 2.163 178.371 176.094 0.190 0.000 1.121 120 V CA 2.421 64.813 62.300 0.154 0.000 3.173 120 V CB -1.181 30.712 31.823 0.116 0.000 0.373 120 V HN 0.432 nan 8.190 nan 0.000 0.354 121 Q N -0.066 119.816 119.800 0.136 0.000 2.419 121 Q HA -0.360 3.980 4.340 -0.000 0.000 0.218 121 Q C 1.858 177.904 176.000 0.077 0.000 1.004 121 Q CA 2.335 58.200 55.803 0.103 0.000 0.957 121 Q CB -0.429 28.345 28.738 0.060 0.000 0.941 121 Q HN 0.998 nan 8.270 nan 0.000 0.430 122 A N -1.287 121.559 122.820 0.043 0.000 2.123 122 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 122 A C 1.137 178.606 177.584 -0.191 0.000 1.152 122 A CA 0.289 52.260 52.037 -0.109 0.000 0.728 122 A CB -0.404 18.458 19.000 -0.229 0.000 0.814 122 A HN 0.533 nan 8.150 nan 0.000 0.464 123 W N -1.159 120.189 121.300 0.080 0.000 2.863 123 W HA 0.289 4.949 4.660 -0.000 0.000 0.258 123 W C 1.664 178.227 176.519 0.073 0.000 1.298 123 W CA -0.017 57.386 57.345 0.096 0.000 1.451 123 W CB 0.092 29.630 29.460 0.130 0.000 1.107 123 W HN 0.193 nan 8.180 nan 0.000 0.641 124 I N -0.160 120.543 120.570 0.222 0.000 3.462 124 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 124 I C 1.462 177.624 176.117 0.076 0.000 1.236 124 I CA 0.011 61.398 61.300 0.145 0.000 1.418 124 I CB -0.031 38.053 38.000 0.140 0.000 1.102 124 I HN -0.307 nan 8.210 nan 0.000 0.441 125 R N 1.035 121.557 120.500 0.037 0.000 2.538 125 R HA 0.066 4.406 4.340 -0.000 0.000 0.282 125 R C 0.958 177.257 176.300 -0.002 0.000 1.009 125 R CA 1.203 57.303 56.100 0.000 0.000 1.063 125 R CB 0.169 30.446 30.300 -0.039 0.000 0.945 125 R HN 0.410 nan 8.270 nan 0.000 0.414 126 G N 2.849 111.650 108.800 0.002 0.000 2.159 126 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 126 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 126 G C -0.023 174.883 174.900 0.010 0.000 0.977 126 G CA 0.114 45.215 45.100 0.001 0.000 0.652 126 G HN 0.648 nan 8.290 nan 0.000 0.531 127 c N 2.678 121.291 118.600 0.021 0.000 2.364 127 c HA 0.415 4.985 4.570 -0.000 0.000 0.405 127 c C 1.341 175.448 174.090 0.029 0.000 1.122 127 c CA -0.856 55.491 56.329 0.030 0.000 1.601 127 c CB -0.654 41.885 42.510 0.049 0.000 1.601 127 c HN 0.518 nan 8.230 nan 0.000 0.509 128 R N 1.619 122.131 120.500 0.020 0.000 4.980 128 R HA 0.204 4.544 4.340 -0.000 0.000 0.190 128 R C -0.484 175.827 176.300 0.018 0.000 2.095 128 R CA 0.402 56.512 56.100 0.017 0.000 1.717 128 R CB -1.030 29.276 30.300 0.011 0.000 1.337 128 R HN 0.593 nan 8.270 nan 0.000 0.820 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502