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 1zvy_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 0.000 176.638 176.600 0.063 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 2 V N 5.417 125.352 119.914 0.034 0.000 2.311 2 V HA 0.403 4.523 4.120 -0.000 0.000 0.275 2 V C -0.200 175.950 176.094 0.094 0.000 1.022 2 V CA -0.582 61.795 62.300 0.129 0.000 0.830 2 V CB 0.242 32.130 31.823 0.109 0.000 1.012 2 V HN 0.563 nan 8.190 nan 0.000 0.452 3 F N 2.584 122.557 119.950 0.037 0.000 2.444 3 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 3 F C 1.332 177.048 175.800 -0.140 0.000 1.167 3 F CA 0.669 58.629 58.000 -0.068 0.000 1.262 3 F CB 0.704 39.615 39.000 -0.147 0.000 1.196 3 F HN 0.524 nan 8.300 nan 0.000 0.583 4 G N 1.398 110.211 108.800 0.022 0.000 2.451 4 G HA2 0.264 4.224 3.960 -0.000 0.000 0.303 4 G HA3 0.264 4.224 3.960 -0.000 0.000 0.303 4 G C 0.695 175.422 174.900 -0.287 0.000 1.166 4 G CA -0.626 44.433 45.100 -0.067 0.000 0.884 4 G HN 0.761 nan 8.290 nan 0.000 0.514 5 R N 0.174 120.469 120.500 -0.342 0.000 2.097 5 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 5 R C 2.265 178.446 176.300 -0.200 0.000 1.135 5 R CA 2.307 58.146 56.100 -0.435 0.000 0.934 5 R CB -0.687 29.628 30.300 0.024 0.000 0.846 5 R HN 0.528 nan 8.270 nan 0.000 0.431 6 c N 0.611 119.172 118.600 -0.065 0.000 2.435 6 c HA -0.015 4.555 4.570 -0.000 0.000 0.279 6 c C 2.531 176.618 174.090 -0.006 0.000 1.321 6 c CA 0.721 57.041 56.329 -0.015 0.000 1.752 6 c CB -0.771 41.743 42.510 0.007 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.625 120.829 120.200 0.006 0.000 2.077 7 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 7 E C 2.038 178.733 176.600 0.158 0.000 0.989 7 E CA 1.136 57.593 56.400 0.094 0.000 0.800 7 E CB -0.168 29.601 29.700 0.115 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.452 8 L N 0.755 122.002 121.223 0.039 0.000 2.093 8 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 8 L C 2.264 179.033 176.870 -0.168 0.000 1.085 8 L CA 1.996 56.688 54.840 -0.247 0.000 0.755 8 L CB -0.688 41.055 42.059 -0.526 0.000 0.904 8 L HN 0.185 nan 8.230 nan 0.000 0.435 9 A N -0.341 122.425 122.820 -0.090 0.000 1.883 9 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 9 A C 2.464 180.046 177.584 -0.003 0.000 1.186 9 A CA 1.990 54.016 52.037 -0.018 0.000 0.624 9 A CB -1.216 17.803 19.000 0.032 0.000 0.822 9 A HN 0.559 nan 8.150 nan 0.000 0.444 10 A N -0.225 122.602 122.820 0.011 0.000 1.877 10 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 10 A C 2.527 180.130 177.584 0.032 0.000 1.186 10 A CA 2.240 54.292 52.037 0.026 0.000 0.620 10 A CB -1.066 17.956 19.000 0.036 0.000 0.822 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.653 122.194 122.820 0.045 0.000 1.902 11 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 11 A C 2.256 179.889 177.584 0.083 0.000 1.181 11 A CA 1.809 53.899 52.037 0.089 0.000 0.623 11 A CB -0.532 18.527 19.000 0.098 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -1.059 118.509 119.600 -0.053 0.000 2.229 12 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 12 M C 2.221 178.486 176.300 -0.058 0.000 1.063 12 M CA 1.708 56.943 55.300 -0.108 0.000 1.114 12 M CB -0.223 32.280 32.600 -0.162 0.000 1.387 12 M HN 0.449 nan 8.290 nan 0.000 0.420 13 K N 0.538 120.927 120.400 -0.017 0.000 2.057 13 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 13 K C 2.009 178.598 176.600 -0.018 0.000 1.050 13 K CA 1.203 57.485 56.287 -0.008 0.000 0.935 13 K CB 0.081 32.589 32.500 0.012 0.000 0.715 13 K HN 0.236 nan 8.250 nan 0.000 0.439 14 R N -0.635 119.856 120.500 -0.015 0.000 2.120 14 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 14 R C 1.617 177.823 176.300 -0.156 0.000 1.123 14 R CA 1.428 57.485 56.100 -0.073 0.000 0.975 14 R CB -0.303 29.949 30.300 -0.080 0.000 0.866 14 R HN 0.372 nan 8.270 nan 0.000 0.446 15 H N -0.953 118.048 119.070 -0.115 0.000 2.547 15 H HA 0.123 4.679 4.556 0.000 0.000 0.266 15 H C 1.003 176.223 175.328 -0.179 0.000 0.988 15 H CA 0.717 56.671 56.048 -0.156 0.000 1.147 15 H CB 0.398 30.031 29.762 -0.215 0.000 1.365 15 H HN 0.458 nan 8.280 nan 0.000 0.589 16 G N 0.465 109.230 108.800 -0.058 0.000 2.176 16 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 16 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 16 G C 0.923 175.780 174.900 -0.072 0.000 1.024 16 G CA 0.462 45.539 45.100 -0.039 0.000 0.755 16 G HN 0.454 nan 8.290 nan 0.000 0.507 17 L N -0.265 120.825 121.223 -0.220 0.000 2.418 17 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 17 L C 1.336 178.142 176.870 -0.107 0.000 1.125 17 L CA 0.274 54.841 54.840 -0.455 0.000 0.835 17 L CB -0.021 41.439 42.059 -0.998 0.000 0.953 17 L HN 0.232 nan 8.230 nan 0.000 0.454 18 D N 1.251 121.668 120.400 0.029 0.000 2.389 18 D HA -0.101 4.539 4.640 -0.000 0.000 0.263 18 D C 0.866 177.277 176.300 0.185 0.000 1.255 18 D CA 0.572 54.660 54.000 0.148 0.000 0.914 18 D CB 0.105 40.964 40.800 0.099 0.000 1.116 18 D HN 0.059 nan 8.370 nan 0.000 0.502 19 N N 2.835 121.698 118.700 0.271 0.000 2.878 19 N HA -0.290 4.450 4.740 -0.000 0.000 0.247 19 N C -0.885 174.761 175.510 0.227 0.000 1.021 19 N CA 0.216 53.392 53.050 0.211 0.000 0.873 19 N CB -1.627 36.924 38.487 0.107 0.000 1.128 19 N HN 0.545 nan 8.380 nan 0.000 0.571 20 Y N 2.464 122.899 120.300 0.226 0.000 2.650 20 Y HA 0.080 4.630 4.550 -0.000 0.000 0.331 20 Y C 1.295 177.391 175.900 0.327 0.000 1.165 20 Y CA 0.703 58.915 58.100 0.186 0.000 1.473 20 Y CB 0.409 38.895 38.460 0.044 0.000 1.224 20 Y HN 0.082 nan 8.280 nan 0.000 0.533 21 R N 3.758 124.183 120.500 -0.125 0.000 3.758 21 R HA -0.214 4.126 4.340 -0.000 0.000 0.299 21 R C 0.990 177.287 176.300 -0.006 0.000 1.182 21 R CA 1.008 57.118 56.100 0.017 0.000 0.809 21 R CB -2.229 28.230 30.300 0.266 0.000 1.249 21 R HN 1.431 nan 8.270 nan 0.000 0.497 22 G N -1.713 107.066 108.800 -0.035 0.000 2.157 22 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.248 22 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.248 22 G C -0.269 174.492 174.900 -0.232 0.000 0.979 22 G CA 0.393 45.397 45.100 -0.161 0.000 0.650 22 G HN 0.346 nan 8.290 nan 0.000 0.529 23 Y N 2.454 122.845 120.300 0.152 0.000 2.404 23 Y HA 0.527 5.077 4.550 -0.000 0.000 0.344 23 Y C 1.255 177.300 175.900 0.242 0.000 0.970 23 Y CA -0.360 57.810 58.100 0.117 0.000 1.180 23 Y CB 1.056 39.458 38.460 -0.097 0.000 1.138 23 Y HN 0.389 nan 8.280 nan 0.000 0.510 24 S N 2.442 118.308 115.700 0.278 0.000 2.566 24 S HA -0.067 4.403 4.470 -0.000 0.000 0.280 24 S C 1.273 176.086 174.600 0.354 0.000 1.343 24 S CA -0.715 57.643 58.200 0.263 0.000 1.036 24 S CB 0.681 63.993 63.200 0.187 0.000 0.866 24 S HN 0.774 nan 8.310 nan 0.000 0.526 25 L N 3.199 124.618 121.223 0.328 0.000 2.051 25 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 25 L C 2.459 179.525 176.870 0.327 0.000 1.076 25 L CA 2.569 57.622 54.840 0.354 0.000 0.758 25 L CB -1.563 40.618 42.059 0.204 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -0.971 107.990 108.800 0.268 0.000 2.450 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 26 G C 1.489 176.515 174.900 0.210 0.000 1.130 26 G CA 0.873 46.147 45.100 0.289 0.000 0.760 26 G HN 0.511 nan 8.290 nan 0.000 0.557 27 N N 0.251 119.039 118.700 0.147 0.000 2.120 27 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 27 N C 1.976 177.335 175.510 -0.251 0.000 1.024 27 N CA 1.325 54.381 53.050 0.010 0.000 0.852 27 N CB -0.299 38.103 38.487 -0.142 0.000 1.003 27 N HN 0.609 nan 8.380 nan 0.000 0.424 28 W N 1.101 122.343 121.300 -0.097 0.000 2.381 28 W HA -0.023 4.637 4.660 -0.000 0.000 0.301 28 W C 2.368 178.763 176.519 -0.207 0.000 1.205 28 W CA 0.052 57.251 57.345 -0.244 0.000 1.285 28 W CB -0.759 28.563 29.460 -0.230 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.380 119.592 119.914 0.096 0.000 2.358 29 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 29 V C 2.190 178.176 176.094 -0.180 0.000 1.047 29 V CA 1.743 64.076 62.300 0.054 0.000 1.035 29 V CB -1.242 30.680 31.823 0.166 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.484 118.808 118.600 -0.461 0.000 2.429 30 c HA -0.114 4.456 4.570 -0.000 0.000 0.277 30 c C 3.098 176.953 174.090 -0.391 0.000 1.262 30 c CA 0.893 56.657 56.329 -0.941 0.000 1.733 30 c CB -1.221 40.852 42.510 -0.728 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.396 123.100 122.820 -0.193 0.000 1.883 31 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 31 A C 2.488 179.957 177.584 -0.192 0.000 1.186 31 A CA 2.361 54.309 52.037 -0.148 0.000 0.624 31 A CB -1.216 17.544 19.000 -0.401 0.000 0.822 31 A HN 0.866 nan 8.150 nan 0.000 0.444 32 A N -0.145 122.556 122.820 -0.198 0.000 1.933 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 32 A C 2.053 179.441 177.584 -0.327 0.000 1.175 32 A CA 2.372 54.328 52.037 -0.136 0.000 0.628 32 A CB -0.402 18.617 19.000 0.031 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 K N -0.465 119.541 120.400 -0.656 0.000 2.026 33 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 33 K C 1.276 177.321 176.600 -0.924 0.000 1.048 33 K CA 1.928 57.422 56.287 -1.323 0.000 0.929 33 K CB -0.663 30.882 32.500 -1.592 0.000 0.713 33 K HN 0.366 nan 8.250 nan 0.000 0.439 34 F N 1.003 120.720 119.950 -0.388 0.000 2.512 34 F HA 0.128 4.655 4.527 -0.000 0.000 0.296 34 F C 2.114 177.834 175.800 -0.134 0.000 1.110 34 F CA 0.563 58.430 58.000 -0.222 0.000 1.446 34 F CB 0.045 38.940 39.000 -0.175 0.000 1.092 34 F HN 0.072 nan 8.300 nan 0.000 0.554 35 E N -0.277 119.928 120.200 0.008 0.000 2.086 35 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 35 E C 1.955 178.557 176.600 0.003 0.000 0.975 35 E CA 1.605 58.034 56.400 0.049 0.000 0.813 35 E CB -0.257 29.491 29.700 0.080 0.000 0.768 35 E HN 0.381 nan 8.360 nan 0.000 0.457 36 S N -0.795 114.866 115.700 -0.065 0.000 2.787 36 S HA 0.105 4.575 4.470 -0.000 0.000 0.255 36 S C 0.417 174.957 174.600 -0.100 0.000 1.051 36 S CA 0.219 58.393 58.200 -0.044 0.000 1.124 36 S CB 0.194 63.401 63.200 0.011 0.000 1.104 36 S HN 0.103 nan 8.310 nan 0.000 0.623 37 N N 1.131 119.668 118.700 -0.272 0.000 2.754 37 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 37 N C -0.443 174.934 175.510 -0.221 0.000 1.093 37 N CA 0.888 53.703 53.050 -0.392 0.000 0.699 37 N CB -2.381 35.994 38.487 -0.186 0.000 1.016 37 N HN 0.559 nan 8.380 nan 0.000 0.552 38 F N -3.901 116.021 119.950 -0.046 0.000 2.988 38 F HA -0.263 4.264 4.527 0.000 0.000 0.287 38 F C 0.738 176.595 175.800 0.094 0.000 0.781 38 F CA 0.719 58.726 58.000 0.012 0.000 1.221 38 F CB -2.097 36.938 39.000 0.059 0.000 1.392 38 F HN 0.432 nan 8.300 nan 0.000 0.425 39 N N 0.887 119.706 118.700 0.198 0.000 2.439 39 N HA 0.280 5.020 4.740 -0.000 0.000 0.249 39 N C 1.200 176.801 175.510 0.152 0.000 1.003 39 N CA 0.618 53.768 53.050 0.166 0.000 0.942 39 N CB 1.205 39.751 38.487 0.098 0.000 1.115 39 N HN 0.222 nan 8.380 nan 0.000 0.505 40 T N 0.709 115.376 114.554 0.188 0.000 3.007 40 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 40 T C 0.927 175.702 174.700 0.126 0.000 1.107 40 T CA 1.185 63.381 62.100 0.160 0.000 1.118 40 T CB -0.043 68.944 68.868 0.198 0.000 0.889 40 T HN 0.574 nan 8.240 nan 0.000 0.506 41 Q N 0.714 120.580 119.800 0.111 0.000 2.280 41 Q HA 0.492 4.832 4.340 -0.000 0.000 0.201 41 Q C 0.776 176.833 176.000 0.094 0.000 0.890 41 Q CA -0.267 55.596 55.803 0.101 0.000 0.947 41 Q CB 0.297 29.082 28.738 0.079 0.000 1.081 41 Q HN 0.680 nan 8.270 nan 0.000 0.502 42 A N 1.887 124.757 122.820 0.084 0.000 2.540 42 A HA 0.270 4.590 4.320 -0.000 0.000 0.239 42 A C 0.426 178.035 177.584 0.042 0.000 1.061 42 A CA 0.444 52.514 52.037 0.055 0.000 0.758 42 A CB 0.107 19.135 19.000 0.046 0.000 0.991 42 A HN 0.241 nan 8.150 nan 0.000 0.502 43 T N 0.173 114.722 114.554 -0.008 0.000 2.933 43 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 43 T C -1.081 173.552 174.700 -0.112 0.000 1.092 43 T CA -0.935 61.100 62.100 -0.107 0.000 1.008 43 T CB 1.630 70.436 68.868 -0.104 0.000 1.102 43 T HN 0.727 nan 8.240 nan 0.000 0.469 44 N N 1.703 120.299 118.700 -0.173 0.000 2.500 44 N HA 0.266 5.006 4.740 -0.000 0.000 0.291 44 N C -1.029 174.398 175.510 -0.138 0.000 1.092 44 N CA -0.540 52.444 53.050 -0.111 0.000 0.890 44 N CB 2.238 40.689 38.487 -0.060 0.000 1.466 44 N HN 0.623 nan 8.380 nan 0.000 0.507 45 R N 2.149 122.588 120.500 -0.101 0.000 2.441 45 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 45 R C -0.434 175.831 176.300 -0.058 0.000 1.070 45 R CA -0.318 55.729 56.100 -0.088 0.000 1.047 45 R CB 0.667 30.931 30.300 -0.061 0.000 1.016 45 R HN 0.562 nan 8.270 nan 0.000 0.477 46 N N -1.002 117.666 118.700 -0.053 0.000 2.432 46 N HA 0.136 4.876 4.740 -0.000 0.000 0.292 46 N C 0.660 176.152 175.510 -0.030 0.000 1.193 46 N CA -0.602 52.428 53.050 -0.034 0.000 0.878 46 N CB 1.412 39.882 38.487 -0.029 0.000 1.252 46 N HN 0.548 nan 8.380 nan 0.000 0.520 47 T N -3.235 111.307 114.554 -0.021 0.000 3.051 47 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 47 T C 0.678 175.363 174.700 -0.025 0.000 1.127 47 T CA 0.925 63.014 62.100 -0.019 0.000 1.107 47 T CB -0.359 68.503 68.868 -0.011 0.000 0.898 47 T HN 0.657 nan 8.240 nan 0.000 0.517 48 D N 0.479 120.859 120.400 -0.034 0.000 2.342 48 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 48 D C 1.579 177.840 176.300 -0.065 0.000 1.101 48 D CA 0.317 54.287 54.000 -0.049 0.000 0.837 48 D CB -0.579 40.186 40.800 -0.058 0.000 0.938 48 D HN 0.523 nan 8.370 nan 0.000 0.508 49 G N 0.340 109.109 108.800 -0.053 0.000 2.199 49 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 49 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 49 G C 0.465 175.331 174.900 -0.057 0.000 0.982 49 G CA 0.498 45.567 45.100 -0.051 0.000 0.632 49 G HN 0.813 nan 8.290 nan 0.000 0.529 50 S N -0.663 114.992 115.700 -0.075 0.000 2.681 50 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 50 S C -0.090 174.470 174.600 -0.067 0.000 1.209 50 S CA 0.552 58.710 58.200 -0.071 0.000 0.988 50 S CB 2.271 65.402 63.200 -0.115 0.000 1.006 50 S HN 0.725 nan 8.310 nan 0.000 0.558 51 T N 1.189 115.701 114.554 -0.071 0.000 2.912 51 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 51 T C -1.793 172.717 174.700 -0.317 0.000 1.052 51 T CA -0.728 61.217 62.100 -0.258 0.000 0.996 51 T CB 1.471 70.058 68.868 -0.468 0.000 1.070 51 T HN 0.624 nan 8.240 nan 0.000 0.465 52 D N 1.791 121.995 120.400 -0.327 0.000 2.232 52 D HA 0.406 5.046 4.640 -0.000 0.000 0.242 52 D C -0.874 175.245 176.300 -0.301 0.000 1.093 52 D CA 0.045 53.953 54.000 -0.153 0.000 0.845 52 D CB 1.019 41.797 40.800 -0.037 0.000 1.124 52 D HN 0.406 nan 8.370 nan 0.000 0.467 53 Y N 0.329 120.681 120.300 0.086 0.000 2.446 53 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 53 Y C 1.161 177.108 175.900 0.078 0.000 0.984 53 Y CA -0.433 57.711 58.100 0.074 0.000 1.058 53 Y CB 2.172 40.672 38.460 0.068 0.000 1.220 53 Y HN 0.626 nan 8.280 nan 0.000 0.455 54 G N 1.584 110.524 108.800 0.234 0.000 2.760 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 54 G C 0.485 175.451 174.900 0.110 0.000 1.359 54 G CA -0.127 45.066 45.100 0.156 0.000 0.861 54 G HN 0.895 nan 8.290 nan 0.000 0.541 55 I N -0.374 120.243 120.570 0.078 0.000 2.567 55 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 55 I C 1.857 177.988 176.117 0.022 0.000 1.184 55 I CA 1.355 62.682 61.300 0.044 0.000 1.451 55 I CB -0.143 37.854 38.000 -0.005 0.000 1.089 55 I HN 0.373 nan 8.210 nan 0.000 0.441 56 L N 0.451 121.709 121.223 0.059 0.000 3.014 56 L HA 0.203 4.543 4.340 -0.000 0.000 0.263 56 L C -0.031 177.021 176.870 0.304 0.000 1.207 56 L CA -0.218 54.685 54.840 0.105 0.000 1.017 56 L CB 0.222 42.313 42.059 0.054 0.000 1.360 56 L HN 0.167 nan 8.230 nan 0.000 0.560 57 Q N 1.389 121.312 119.800 0.205 0.000 2.439 57 Q HA -0.182 4.158 4.340 -0.000 0.000 0.361 57 Q C -0.287 175.844 176.000 0.218 0.000 1.408 57 Q CA 1.070 56.987 55.803 0.190 0.000 1.052 57 Q CB -1.436 27.399 28.738 0.161 0.000 1.233 57 Q HN 0.500 nan 8.270 nan 0.000 0.347 58 I N 1.186 121.895 120.570 0.232 0.000 2.395 58 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 58 I C 1.212 177.513 176.117 0.306 0.000 1.023 58 I CA -0.202 61.228 61.300 0.215 0.000 1.350 58 I CB 0.800 38.909 38.000 0.181 0.000 1.409 58 I HN 0.182 nan 8.210 nan 0.000 0.507 59 N N 3.892 122.816 118.700 0.375 0.000 2.497 59 N HA -0.008 4.732 4.740 -0.000 0.000 0.271 59 N C 1.031 176.734 175.510 0.321 0.000 1.142 59 N CA -0.027 53.223 53.050 0.334 0.000 0.965 59 N CB 1.211 39.881 38.487 0.306 0.000 1.077 59 N HN 0.719 nan 8.380 nan 0.000 0.462 60 S N 3.340 119.171 115.700 0.218 0.000 2.555 60 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 60 S C 1.658 176.211 174.600 -0.079 0.000 0.978 60 S CA 0.321 58.610 58.200 0.149 0.000 0.934 60 S CB 0.029 63.381 63.200 0.253 0.000 0.766 60 S HN 0.681 nan 8.310 nan 0.000 0.533 61 R N -0.433 119.903 120.500 -0.274 0.000 2.153 61 R HA 0.060 4.400 4.340 -0.000 0.000 0.218 61 R C 1.065 176.845 176.300 -0.866 0.000 1.072 61 R CA 1.426 57.111 56.100 -0.693 0.000 0.990 61 R CB -0.028 29.641 30.300 -1.052 0.000 0.889 61 R HN 0.659 nan 8.270 nan 0.000 0.452 62 W N -2.735 118.396 121.300 -0.281 0.000 3.283 62 W HA 0.223 4.883 4.660 -0.000 0.000 0.235 62 W C 1.153 177.239 176.519 -0.722 0.000 1.123 62 W CA -0.860 56.096 57.345 -0.649 0.000 1.534 62 W CB -0.141 28.631 29.460 -1.146 0.000 0.839 62 W HN -0.020 nan 8.180 nan 0.000 0.734 63 W N 0.451 121.881 121.300 0.217 0.000 2.640 63 W HA 0.236 4.896 4.660 -0.000 0.000 0.271 63 W C 0.905 177.472 176.519 0.080 0.000 1.218 63 W CA 0.176 57.602 57.345 0.136 0.000 1.382 63 W CB -0.377 29.156 29.460 0.120 0.000 1.067 63 W HN -0.297 nan 8.180 nan 0.000 0.590 64 c N -0.342 118.403 118.600 0.241 0.000 2.889 64 c HA 0.688 5.258 4.570 -0.000 0.000 0.307 64 c C -0.582 173.535 174.090 0.044 0.000 1.251 64 c CA -1.366 55.035 56.329 0.120 0.000 1.593 64 c CB 0.955 43.519 42.510 0.090 0.000 2.104 64 c HN 0.202 nan 8.230 nan 0.000 0.476 65 N N 0.804 119.503 118.700 -0.002 0.000 2.425 65 N HA 0.458 5.198 4.740 -0.000 0.000 0.268 65 N C 0.089 175.565 175.510 -0.058 0.000 0.991 65 N CA -0.122 52.914 53.050 -0.023 0.000 0.931 65 N CB 1.029 39.504 38.487 -0.020 0.000 1.130 65 N HN 0.845 nan 8.380 nan 0.000 0.493 66 D N 2.288 122.664 120.400 -0.040 0.000 2.431 66 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 66 D C 1.059 177.351 176.300 -0.012 0.000 1.130 66 D CA 0.014 53.983 54.000 -0.052 0.000 0.834 66 D CB -0.406 40.400 40.800 0.009 0.000 0.985 66 D HN 0.682 nan 8.370 nan 0.000 0.504 67 G N -0.057 108.734 108.800 -0.016 0.000 2.212 67 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 67 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 67 G C 1.048 175.944 174.900 -0.006 0.000 1.002 67 G CA 0.848 45.940 45.100 -0.013 0.000 0.729 67 G HN 0.885 nan 8.290 nan 0.000 0.517 68 R N -1.240 119.261 120.500 0.003 0.000 2.549 68 R HA 0.613 4.953 4.340 -0.000 0.000 0.361 68 R C 0.627 176.921 176.300 -0.010 0.000 0.969 68 R CA 1.232 57.334 56.100 0.003 0.000 1.158 68 R CB -0.091 30.224 30.300 0.025 0.000 1.456 68 R HN 0.636 nan 8.270 nan 0.000 0.540 69 T N 3.300 117.839 114.554 -0.025 0.000 2.771 69 T HA 0.486 4.836 4.350 -0.000 0.000 0.281 69 T C -2.719 171.926 174.700 -0.092 0.000 0.982 69 T CA -1.539 60.524 62.100 -0.061 0.000 0.978 69 T CB 2.247 71.070 68.868 -0.075 0.000 0.930 69 T HN 0.205 nan 8.240 nan 0.000 0.447 70 P HA 0.295 nan 4.420 nan 0.000 0.276 70 P C 0.682 177.885 177.300 -0.161 0.000 1.235 70 P CA 0.048 63.085 63.100 -0.105 0.000 0.772 70 P CB 0.715 32.364 31.700 -0.084 0.000 0.871 71 G N 2.260 110.975 108.800 -0.142 0.000 2.225 71 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 71 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 71 G C 0.135 174.876 174.900 -0.265 0.000 1.060 71 G CA -0.141 44.853 45.100 -0.176 0.000 0.833 71 G HN 0.585 nan 8.290 nan 0.000 0.498 72 S N -0.632 114.943 115.700 -0.207 0.000 2.580 72 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 72 S C 1.172 175.694 174.600 -0.129 0.000 1.329 72 S CA -0.458 57.613 58.200 -0.215 0.000 1.036 72 S CB 1.485 64.603 63.200 -0.137 0.000 0.919 72 S HN 0.379 nan 8.310 nan 0.000 0.515 73 R N 1.201 121.639 120.500 -0.103 0.000 2.509 73 R HA 0.214 4.554 4.340 -0.000 0.000 0.297 73 R C -0.072 176.217 176.300 -0.019 0.000 0.951 73 R CA -0.305 55.781 56.100 -0.025 0.000 1.103 73 R CB -0.996 29.340 30.300 0.060 0.000 1.283 73 R HN 0.737 nan 8.270 nan 0.000 0.534 74 N N 1.960 120.649 118.700 -0.019 0.000 2.722 74 N HA -0.190 4.550 4.740 -0.000 0.000 0.274 74 N C 0.481 176.025 175.510 0.057 0.000 0.987 74 N CA 0.183 53.250 53.050 0.029 0.000 0.817 74 N CB -0.886 37.614 38.487 0.021 0.000 0.921 74 N HN 0.320 nan 8.380 nan 0.000 0.565 75 L N -1.207 120.051 121.223 0.057 0.000 2.275 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 75 L C 1.933 178.929 176.870 0.211 0.000 1.119 75 L CA 0.825 55.728 54.840 0.105 0.000 0.790 75 L CB -0.182 41.894 42.059 0.029 0.000 0.919 75 L HN 0.481 nan 8.230 nan 0.000 0.443 76 c N -0.391 118.369 118.600 0.266 0.000 2.626 76 c HA 0.124 4.694 4.570 -0.000 0.000 0.266 76 c C 1.333 175.498 174.090 0.124 0.000 1.317 76 c CA -0.466 55.993 56.329 0.216 0.000 1.716 76 c CB -1.633 41.021 42.510 0.240 0.000 1.819 76 c HN 0.717 nan 8.230 nan 0.000 0.578 77 N N 1.108 119.869 118.700 0.101 0.000 2.714 77 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 77 N C -0.595 174.943 175.510 0.047 0.000 1.024 77 N CA 1.099 54.186 53.050 0.061 0.000 0.726 77 N CB -1.263 37.256 38.487 0.053 0.000 0.908 77 N HN 0.763 nan 8.380 nan 0.000 0.542 78 I N -3.887 116.711 120.570 0.046 0.000 2.913 78 I HA 0.718 4.888 4.170 -0.000 0.000 0.302 78 I C -2.737 173.380 176.117 0.001 0.000 1.246 78 I CA -2.253 59.061 61.300 0.024 0.000 1.010 78 I CB 2.699 40.716 38.000 0.029 0.000 1.259 78 I HN -0.200 nan 8.210 nan 0.000 0.434 79 P HA 0.192 nan 4.420 nan 0.000 0.279 79 P C 0.379 177.611 177.300 -0.114 0.000 1.239 79 P CA -0.244 62.818 63.100 -0.063 0.000 0.789 79 P CB 1.596 33.263 31.700 -0.055 0.000 0.933 80 c N 1.599 120.069 118.600 -0.217 0.000 2.419 80 c HA -0.116 4.454 4.570 -0.000 0.000 0.283 80 c C 2.912 176.758 174.090 -0.406 0.000 1.373 80 c CA 1.666 57.743 56.329 -0.420 0.000 1.781 80 c CB -1.939 39.992 42.510 -0.964 0.000 1.886 80 c HN 0.710 nan 8.230 nan 0.000 0.520 81 S N 1.850 117.387 115.700 -0.271 0.000 2.419 81 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 81 S C 1.887 176.440 174.600 -0.078 0.000 1.016 81 S CA 1.303 59.411 58.200 -0.153 0.000 0.974 81 S CB -0.451 62.694 63.200 -0.091 0.000 0.786 81 S HN 0.652 nan 8.310 nan 0.000 0.492 82 A N 1.507 124.286 122.820 -0.069 0.000 2.067 82 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 82 A C 2.085 179.663 177.584 -0.009 0.000 1.158 82 A CA 0.852 52.873 52.037 -0.026 0.000 0.661 82 A CB -0.645 18.343 19.000 -0.018 0.000 0.801 82 A HN 0.581 nan 8.150 nan 0.000 0.452 83 L N -0.866 120.347 121.223 -0.016 0.000 2.599 83 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 83 L C 1.246 178.159 176.870 0.071 0.000 1.141 83 L CA 0.185 55.046 54.840 0.035 0.000 0.877 83 L CB -0.074 42.030 42.059 0.075 0.000 1.009 83 L HN 0.338 nan 8.230 nan 0.000 0.447 84 L N -1.591 119.664 121.223 0.053 0.000 2.728 84 L HA 0.165 4.505 4.340 -0.000 0.000 0.238 84 L C 1.185 178.095 176.870 0.067 0.000 1.143 84 L CA -0.141 54.749 54.840 0.084 0.000 0.937 84 L CB 0.393 42.505 42.059 0.088 0.000 1.225 84 L HN 0.058 nan 8.230 nan 0.000 0.507 85 S N -0.135 115.597 115.700 0.052 0.000 2.585 85 S HA 0.029 4.499 4.470 -0.000 0.000 0.273 85 S C 1.502 176.149 174.600 0.079 0.000 1.339 85 S CA 0.075 58.306 58.200 0.051 0.000 1.028 85 S CB 1.156 64.378 63.200 0.037 0.000 0.906 85 S HN 0.381 nan 8.310 nan 0.000 0.528 86 S N 1.506 117.247 115.700 0.068 0.000 2.515 86 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 86 S C 0.511 175.191 174.600 0.133 0.000 0.987 86 S CA 0.510 58.758 58.200 0.080 0.000 0.936 86 S CB -0.470 62.736 63.200 0.009 0.000 0.766 86 S HN 0.707 nan 8.310 nan 0.000 0.528 87 D N 1.443 121.904 120.400 0.103 0.000 2.359 87 D HA 0.387 5.027 4.640 -0.000 0.000 0.230 87 D C 1.168 177.513 176.300 0.074 0.000 1.118 87 D CA -0.398 53.668 54.000 0.111 0.000 0.844 87 D CB 0.768 41.613 40.800 0.076 0.000 1.059 87 D HN 0.471 nan 8.370 nan 0.000 0.493 88 I N 1.153 121.747 120.570 0.040 0.000 3.444 88 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 88 I C 1.914 177.881 176.117 -0.251 0.000 1.302 88 I CA 0.268 61.488 61.300 -0.133 0.000 1.368 88 I CB -0.451 37.370 38.000 -0.299 0.000 1.048 88 I HN 0.328 nan 8.210 nan 0.000 0.487 89 T N 2.078 116.563 114.554 -0.115 0.000 2.624 89 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 89 T C 2.142 176.801 174.700 -0.069 0.000 1.041 89 T CA 2.298 64.381 62.100 -0.027 0.000 1.159 89 T CB -0.357 68.589 68.868 0.131 0.000 0.863 89 T HN 0.671 nan 8.240 nan 0.000 0.434 90 A N 0.989 123.786 122.820 -0.038 0.000 1.902 90 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 90 A C 2.647 180.202 177.584 -0.048 0.000 1.181 90 A CA 2.019 54.039 52.037 -0.027 0.000 0.623 90 A CB -0.874 18.122 19.000 -0.006 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.577 115.080 115.700 -0.071 0.000 2.368 91 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 91 S C 1.926 176.443 174.600 -0.140 0.000 1.030 91 S CA 1.400 59.558 58.200 -0.070 0.000 0.999 91 S CB -0.412 62.744 63.200 -0.073 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.965 122.728 119.914 -0.252 0.000 2.295 92 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 92 V C 2.111 178.035 176.094 -0.283 0.000 1.049 92 V CA 1.630 63.717 62.300 -0.356 0.000 1.024 92 V CB -0.788 30.734 31.823 -0.501 0.000 0.648 92 V HN 0.421 nan 8.190 nan 0.000 0.447 93 N N -0.673 117.922 118.700 -0.175 0.000 2.166 93 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 93 N C 1.808 177.260 175.510 -0.096 0.000 1.019 93 N CA 1.732 54.708 53.050 -0.125 0.000 0.856 93 N CB -0.845 37.612 38.487 -0.050 0.000 0.993 93 N HN 0.554 nan 8.380 nan 0.000 0.426 94 c N 0.774 119.334 118.600 -0.066 0.000 2.466 94 c HA 0.197 4.766 4.570 -0.000 0.000 0.278 94 c C 2.752 176.784 174.090 -0.098 0.000 1.288 94 c CA 0.818 57.123 56.329 -0.040 0.000 1.722 94 c CB -1.184 41.331 42.510 0.009 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.337 123.123 122.820 -0.056 0.000 1.940 95 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 95 A C 2.191 179.794 177.584 0.031 0.000 1.176 95 A CA 1.850 53.953 52.037 0.111 0.000 0.631 95 A CB -0.578 18.434 19.000 0.021 0.000 0.814 95 A HN 0.755 nan 8.150 nan 0.000 0.446 96 K N -0.500 119.770 120.400 -0.216 0.000 2.097 96 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 96 K C 2.201 178.828 176.600 0.044 0.000 1.049 96 K CA 1.649 57.764 56.287 -0.286 0.000 0.933 96 K CB -0.123 32.046 32.500 -0.551 0.000 0.717 96 K HN 0.535 nan 8.250 nan 0.000 0.442 97 K N 1.211 121.609 120.400 -0.003 0.000 2.062 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 97 K C 2.006 178.577 176.600 -0.049 0.000 1.051 97 K CA 0.992 57.304 56.287 0.042 0.000 0.941 97 K CB 0.006 32.553 32.500 0.078 0.000 0.719 97 K HN 0.021 nan 8.250 nan 0.000 0.440 98 I N 0.520 120.903 120.570 -0.313 0.000 2.179 98 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 98 I C 2.248 178.249 176.117 -0.194 0.000 1.088 98 I CA 0.908 61.837 61.300 -0.617 0.000 1.357 98 I CB -0.189 37.186 38.000 -1.041 0.000 1.051 98 I HN 0.048 nan 8.210 nan 0.000 0.409 99 V N -0.228 119.750 119.914 0.107 0.000 3.078 99 V HA -0.158 3.962 4.120 -0.000 0.000 0.265 99 V C 1.921 178.145 176.094 0.216 0.000 1.122 99 V CA 1.841 64.287 62.300 0.242 0.000 1.141 99 V CB -0.116 32.016 31.823 0.516 0.000 0.735 99 V HN 0.360 nan 8.190 nan 0.000 0.498 100 S N -0.672 115.142 115.700 0.189 0.000 2.556 100 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 100 S C 1.321 175.988 174.600 0.112 0.000 0.970 100 S CA 0.509 58.808 58.200 0.165 0.000 0.912 100 S CB 0.069 63.383 63.200 0.190 0.000 0.790 100 S HN 0.744 nan 8.310 nan 0.000 0.504 101 D N 1.478 121.934 120.400 0.092 0.000 2.218 101 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 101 D C 1.511 177.848 176.300 0.062 0.000 0.976 101 D CA 1.508 55.567 54.000 0.098 0.000 0.853 101 D CB -0.041 40.838 40.800 0.132 0.000 0.939 101 D HN 0.477 nan 8.370 nan 0.000 0.481 102 G N -1.100 107.733 108.800 0.056 0.000 2.672 102 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 102 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 102 G C 0.507 175.433 174.900 0.043 0.000 0.995 102 G CA -0.111 45.015 45.100 0.043 0.000 0.754 102 G HN 0.214 nan 8.290 nan 0.000 0.505 103 N N 1.144 119.868 118.700 0.040 0.000 2.299 103 N HA 0.402 5.142 4.740 -0.000 0.000 0.246 103 N C 1.306 176.853 175.510 0.062 0.000 1.254 103 N CA 1.016 54.094 53.050 0.046 0.000 0.879 103 N CB 1.461 39.961 38.487 0.021 0.000 1.214 103 N HN 1.105 nan 8.380 nan 0.000 0.510 104 G N 1.826 110.682 108.800 0.094 0.000 2.574 104 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.282 104 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.282 104 G C 0.778 175.581 174.900 -0.161 0.000 1.257 104 G CA 0.255 45.430 45.100 0.124 0.000 0.956 104 G HN 0.281 nan 8.290 nan 0.000 0.560 105 M N 1.501 120.688 119.600 -0.689 0.000 2.659 105 M HA 0.043 4.523 4.480 -0.000 0.000 0.243 105 M C 1.982 178.071 176.300 -0.352 0.000 1.111 105 M CA 0.330 55.062 55.300 -0.946 0.000 1.070 105 M CB -0.358 30.669 32.600 -2.621 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.168 119.839 118.700 -0.049 0.000 2.443 106 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 106 N C 1.628 177.188 175.510 0.083 0.000 1.037 106 N CA 1.133 54.313 53.050 0.217 0.000 0.896 106 N CB 0.003 38.604 38.487 0.189 0.000 0.959 106 N HN 0.371 nan 8.380 nan 0.000 0.442 107 A N 0.100 122.856 122.820 -0.106 0.000 2.125 107 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 107 A C 0.569 177.920 177.584 -0.387 0.000 1.156 107 A CA 0.496 52.347 52.037 -0.311 0.000 0.671 107 A CB -0.203 18.432 19.000 -0.608 0.000 0.794 107 A HN 0.282 nan 8.150 nan 0.000 0.459 108 W N 0.147 121.431 121.300 -0.027 0.000 2.283 108 W HA 0.382 5.042 4.660 -0.000 0.000 0.317 108 W C 0.607 177.187 176.519 0.103 0.000 1.042 108 W CA -0.898 56.458 57.345 0.018 0.000 1.348 108 W CB 1.114 30.551 29.460 -0.039 0.000 1.216 108 W HN -0.024 nan 8.180 nan 0.000 0.404 109 V N 3.767 123.806 119.914 0.209 0.000 2.332 109 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 109 V C 2.311 178.486 176.094 0.135 0.000 1.055 109 V CA 2.685 65.072 62.300 0.144 0.000 1.038 109 V CB -1.068 30.806 31.823 0.086 0.000 0.651 109 V HN 0.686 nan 8.190 nan 0.000 0.450 110 A N -0.945 121.978 122.820 0.171 0.000 1.933 110 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 110 A C 1.956 179.581 177.584 0.068 0.000 1.175 110 A CA 2.003 54.105 52.037 0.109 0.000 0.628 110 A CB -0.883 18.220 19.000 0.171 0.000 0.814 110 A HN 0.756 nan 8.150 nan 0.000 0.444 111 W N 0.735 122.032 121.300 -0.005 0.000 2.379 111 W HA -0.143 4.517 4.660 -0.000 0.000 0.307 111 W C 2.360 178.831 176.519 -0.080 0.000 1.200 111 W CA 1.855 59.150 57.345 -0.083 0.000 1.297 111 W CB -0.161 29.226 29.460 -0.123 0.000 1.140 111 W HN 0.215 nan 8.180 nan 0.000 0.507 112 R N -0.057 120.463 120.500 0.032 0.000 2.083 112 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 112 R C 1.744 177.861 176.300 -0.305 0.000 1.137 112 R CA 1.737 57.718 56.100 -0.198 0.000 0.951 112 R CB -0.860 29.466 30.300 0.043 0.000 0.851 112 R HN 0.261 nan 8.270 nan 0.000 0.434 113 N N -0.132 118.440 118.700 -0.213 0.000 2.416 113 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 113 N C 1.197 176.504 175.510 -0.338 0.000 1.036 113 N CA 0.808 53.719 53.050 -0.231 0.000 0.901 113 N CB 0.248 38.640 38.487 -0.158 0.000 0.976 113 N HN 0.122 nan 8.380 nan 0.000 0.444 114 R N -1.252 118.968 120.500 -0.467 0.000 2.531 114 R HA 0.333 4.673 4.340 -0.000 0.000 0.316 114 R C 0.829 176.834 176.300 -0.491 0.000 0.955 114 R CA 0.026 55.740 56.100 -0.643 0.000 1.120 114 R CB -0.077 29.385 30.300 -1.397 0.000 1.361 114 R HN 0.191 nan 8.270 nan 0.000 0.534 115 c N 0.187 118.483 118.600 -0.507 0.000 2.544 115 c HA 0.259 4.829 4.570 -0.000 0.000 0.475 115 c C 1.147 174.868 174.090 -0.613 0.000 1.360 115 c CA -0.459 55.599 56.329 -0.452 0.000 2.555 115 c CB 0.371 42.601 42.510 -0.466 0.000 3.012 115 c HN 0.223 nan 8.230 nan 0.000 0.552 116 K N 1.333 121.036 120.400 -1.162 0.000 2.491 116 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 116 K C 1.162 177.513 176.600 -0.415 0.000 1.026 116 K CA 1.331 57.007 56.287 -1.019 0.000 1.070 116 K CB -0.198 31.543 32.500 -1.265 0.000 0.887 116 K HN 0.705 nan 8.250 nan 0.000 0.481 117 G N 2.436 111.114 108.800 -0.204 0.000 2.184 117 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 117 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 117 G C 0.212 175.074 174.900 -0.063 0.000 0.975 117 G CA 0.766 45.806 45.100 -0.099 0.000 0.642 117 G HN 0.866 nan 8.290 nan 0.000 0.536 118 T N -2.441 112.077 114.554 -0.060 0.000 2.910 118 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 118 T C 0.020 174.757 174.700 0.061 0.000 0.989 118 T CA 0.283 62.385 62.100 0.003 0.000 0.968 118 T CB 1.919 70.805 68.868 0.031 0.000 1.135 118 T HN 0.111 nan 8.240 nan 0.000 0.562 119 D N 0.988 121.433 120.400 0.076 0.000 2.608 119 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 119 D C 1.637 178.032 176.300 0.158 0.000 1.123 119 D CA -0.276 53.775 54.000 0.085 0.000 1.030 119 D CB -0.527 40.297 40.800 0.040 0.000 1.093 119 D HN 0.520 nan 8.370 nan 0.000 0.497 120 V N 0.594 120.645 119.914 0.228 0.000 2.688 120 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 120 V C 2.265 178.578 176.094 0.365 0.000 1.084 120 V CA 2.095 64.632 62.300 0.395 0.000 1.103 120 V CB -1.732 30.281 31.823 0.315 0.000 0.688 120 V HN 0.454 nan 8.190 nan 0.000 0.480 121 Q N 0.708 120.634 119.800 0.210 0.000 2.297 121 Q HA -0.027 4.313 4.340 -0.000 0.000 0.208 121 Q C 2.374 178.443 176.000 0.115 0.000 0.981 121 Q CA 2.541 58.440 55.803 0.160 0.000 0.876 121 Q CB -1.231 27.569 28.738 0.103 0.000 0.921 121 Q HN 1.124 nan 8.270 nan 0.000 0.446 122 A N -0.409 122.437 122.820 0.043 0.000 1.978 122 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 122 A C 1.921 179.401 177.584 -0.173 0.000 1.170 122 A CA 1.332 53.297 52.037 -0.119 0.000 0.636 122 A CB -0.853 17.992 19.000 -0.258 0.000 0.810 122 A HN 0.857 nan 8.150 nan 0.000 0.448 123 W N 0.016 121.369 121.300 0.088 0.000 2.611 123 W HA 0.068 4.728 4.660 -0.000 0.000 0.251 123 W C 1.626 178.191 176.519 0.078 0.000 1.265 123 W CA 0.915 58.320 57.345 0.100 0.000 1.295 123 W CB -0.165 29.375 29.460 0.133 0.000 1.129 123 W HN 0.538 nan 8.180 nan 0.000 0.630 124 I N -3.260 117.441 120.570 0.219 0.000 4.154 124 I HA 0.457 4.627 4.170 -0.000 0.000 0.334 124 I C 1.284 177.449 176.117 0.079 0.000 1.371 124 I CA -0.592 60.797 61.300 0.148 0.000 1.110 124 I CB -0.944 37.144 38.000 0.146 0.000 1.085 124 I HN -0.236 nan 8.210 nan 0.000 0.398 125 R N 1.763 122.291 120.500 0.047 0.000 2.537 125 R HA 0.538 4.878 4.340 -0.000 0.000 0.280 125 R C 1.254 177.558 176.300 0.008 0.000 1.058 125 R CA 0.399 56.509 56.100 0.016 0.000 1.057 125 R CB -0.762 29.530 30.300 -0.014 0.000 0.973 125 R HN 0.936 nan 8.270 nan 0.000 0.438 126 G N -0.409 108.397 108.800 0.009 0.000 2.199 126 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 126 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 126 G C 1.253 176.161 174.900 0.013 0.000 0.982 126 G CA 0.607 45.711 45.100 0.006 0.000 0.632 126 G HN 1.023 nan 8.290 nan 0.000 0.529 127 c N 1.364 119.977 118.600 0.023 0.000 2.562 127 c HA 0.306 4.876 4.570 -0.000 0.000 0.266 127 c C 1.678 175.781 174.090 0.021 0.000 1.382 127 c CA 0.197 56.541 56.329 0.025 0.000 1.742 127 c CB -0.814 41.718 42.510 0.036 0.000 1.812 127 c HN 0.617 nan 8.230 nan 0.000 0.559 128 R N 0.232 120.744 120.500 0.020 0.000 3.322 128 R HA -0.171 4.169 4.340 -0.000 0.000 0.253 128 R C -0.142 176.170 176.300 0.019 0.000 0.987 128 R CA 0.463 56.573 56.100 0.017 0.000 0.666 128 R CB -2.332 27.975 30.300 0.012 0.000 1.072 128 R HN 0.575 nan 8.270 nan 0.000 0.447 129 L N 0.000 121.238 121.223 0.025 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.855 54.840 0.025 0.000 0.813 129 L CB 0.000 42.079 42.059 0.034 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502