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 2p5e_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKQEVTQIPA ALSVPEGENL VLNcSFTDSA IYNLQWFRQD PGKGLTSLLL DATA SEQUENCE ITPWQREQTS GRLNASLDKS SGSSTLYIAA SQPGDSATYL cAVRPLLDGT DATA SEQUENCE YIPTFGRGTS LIVHPYIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKCVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.309 55.300 0.014 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 K N 3.241 123.650 120.400 0.015 0.000 2.440 1 K HA -0.011 4.304 4.320 -0.007 0.000 0.275 1 K C 0.007 176.623 176.600 0.026 0.000 1.082 1 K CA 0.705 57.002 56.287 0.017 0.000 1.135 1 K CB 0.341 32.850 32.500 0.016 0.000 0.864 1 K HN 0.060 nan 8.250 nan 0.000 0.479 2 Q N 3.154 122.971 119.800 0.029 0.000 2.315 2 Q HA 0.020 4.356 4.340 -0.007 0.000 0.289 2 Q C -0.997 175.030 176.000 0.046 0.000 1.044 2 Q CA 0.813 56.642 55.803 0.043 0.000 0.920 2 Q CB 0.539 29.293 28.738 0.026 0.000 1.214 2 Q HN 0.641 nan 8.270 nan 0.000 0.392 3 E N 2.471 122.709 120.200 0.064 0.000 2.260 3 E HA 0.453 4.798 4.350 -0.007 0.000 0.266 3 E C -1.706 174.942 176.600 0.080 0.000 0.887 3 E CA -0.708 55.726 56.400 0.058 0.000 0.777 3 E CB 1.277 31.002 29.700 0.042 0.000 1.205 3 E HN 0.448 nan 8.360 nan 0.000 0.414 4 V N 3.782 123.738 119.914 0.070 0.000 2.398 4 V HA 0.432 4.548 4.120 -0.007 0.000 0.286 4 V C -0.231 175.899 176.094 0.060 0.000 1.026 4 V CA -0.402 61.944 62.300 0.077 0.000 0.868 4 V CB 1.736 33.576 31.823 0.027 0.000 0.982 4 V HN 0.730 nan 8.190 nan 0.000 0.443 5 T N 5.446 120.035 114.554 0.060 0.000 2.812 5 T HA 0.482 4.827 4.350 -0.007 0.000 0.282 5 T C -0.592 174.143 174.700 0.058 0.000 0.990 5 T CA -0.522 61.608 62.100 0.050 0.000 0.960 5 T CB 1.333 70.221 68.868 0.034 0.000 0.948 5 T HN 0.669 nan 8.240 nan 0.000 0.438 6 Q N 2.841 122.684 119.800 0.071 0.000 2.331 6 Q HA 0.677 5.013 4.340 -0.007 0.000 0.267 6 Q C -0.549 175.509 176.000 0.096 0.000 1.006 6 Q CA -0.770 55.096 55.803 0.104 0.000 0.818 6 Q CB 2.258 31.079 28.738 0.138 0.000 1.276 6 Q HN 0.720 nan 8.270 nan 0.000 0.450 7 I N -0.546 120.080 120.570 0.093 0.000 2.582 7 I HA 0.686 4.851 4.170 -0.007 0.000 0.292 7 I C -2.759 173.394 176.117 0.060 0.000 1.066 7 I CA -2.808 58.531 61.300 0.066 0.000 1.053 7 I CB 2.281 40.306 38.000 0.041 0.000 1.241 7 I HN 0.341 nan 8.210 nan 0.000 0.421 8 P HA 0.241 nan 4.420 nan 0.000 0.276 8 P C 0.333 177.675 177.300 0.070 0.000 1.252 8 P CA -0.325 62.804 63.100 0.048 0.000 0.802 8 P CB 1.709 33.430 31.700 0.035 0.000 1.035 9 A N 1.382 124.241 122.820 0.065 0.000 1.929 9 A HA 0.300 4.615 4.320 -0.007 0.000 0.216 9 A C 1.173 178.805 177.584 0.080 0.000 1.176 9 A CA 1.577 53.659 52.037 0.075 0.000 0.628 9 A CB -0.815 18.222 19.000 0.061 0.000 0.816 9 A HN 0.737 nan 8.150 nan 0.000 0.444 10 A N -1.249 121.611 122.820 0.067 0.000 2.414 10 A HA 0.683 4.999 4.320 -0.007 0.000 0.306 10 A C -1.389 176.231 177.584 0.059 0.000 1.054 10 A CA -0.427 51.652 52.037 0.069 0.000 0.724 10 A CB 1.364 20.403 19.000 0.063 0.000 1.267 10 A HN 0.818 nan 8.150 nan 0.000 0.418 11 L N 1.411 122.670 121.223 0.060 0.000 2.476 11 L HA 0.732 5.068 4.340 -0.007 0.000 0.269 11 L C -0.555 176.349 176.870 0.058 0.000 0.965 11 L CA 0.111 54.980 54.840 0.047 0.000 0.845 11 L CB 2.044 44.115 42.059 0.020 0.000 1.259 11 L HN 0.669 nan 8.230 nan 0.000 0.403 12 S N 4.916 120.665 115.700 0.081 0.000 2.640 12 S HA 0.868 5.334 4.470 -0.007 0.000 0.320 12 S C -0.951 173.743 174.600 0.156 0.000 1.097 12 S CA -0.136 58.148 58.200 0.140 0.000 1.092 12 S CB 0.673 63.997 63.200 0.207 0.000 0.988 12 S HN 0.971 nan 8.310 nan 0.000 0.470 13 V N 2.495 122.507 119.914 0.165 0.000 3.130 13 V HA 0.871 4.987 4.120 -0.007 0.000 0.310 13 V C -2.970 173.241 176.094 0.194 0.000 1.158 13 V CA -2.644 59.741 62.300 0.141 0.000 1.029 13 V CB 1.927 33.785 31.823 0.060 0.000 1.057 13 V HN 0.635 nan 8.190 nan 0.000 0.436 14 P HA 0.311 nan 4.420 nan 0.000 0.282 14 P C -0.493 176.858 177.300 0.085 0.000 1.249 14 P CA -0.157 63.026 63.100 0.139 0.000 0.806 14 P CB 0.742 32.506 31.700 0.106 0.000 0.984 15 E N 0.804 121.055 120.200 0.085 0.000 2.437 15 E HA 0.259 4.605 4.350 -0.007 0.000 0.263 15 E C 0.793 177.399 176.600 0.010 0.000 1.030 15 E CA -0.079 56.346 56.400 0.042 0.000 0.934 15 E CB -0.489 29.238 29.700 0.045 0.000 0.943 15 E HN 0.758 nan 8.360 nan 0.000 0.444 16 G N 1.902 110.697 108.800 -0.007 0.000 2.279 16 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.223 16 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.223 16 G C 0.162 175.048 174.900 -0.023 0.000 1.015 16 G CA 0.177 45.261 45.100 -0.026 0.000 0.621 16 G HN 0.772 nan 8.290 nan 0.000 0.506 17 E N 1.198 121.390 120.200 -0.013 0.000 2.392 17 E HA 0.340 4.686 4.350 -0.007 0.000 0.264 17 E C 0.231 176.821 176.600 -0.018 0.000 1.024 17 E CA -0.335 56.058 56.400 -0.012 0.000 0.903 17 E CB 0.083 29.783 29.700 -0.001 0.000 0.963 17 E HN 0.549 nan 8.360 nan 0.000 0.432 18 N N 3.723 122.414 118.700 -0.015 0.000 2.488 18 N HA 0.229 4.965 4.740 -0.007 0.000 0.274 18 N C -0.879 174.624 175.510 -0.011 0.000 1.111 18 N CA -0.240 52.804 53.050 -0.011 0.000 0.974 18 N CB 0.828 39.314 38.487 -0.002 0.000 1.089 18 N HN 0.290 nan 8.380 nan 0.000 0.465 19 L N 1.611 122.815 121.223 -0.031 0.000 2.330 19 L HA 0.682 5.018 4.340 -0.007 0.000 0.271 19 L C -0.399 176.420 176.870 -0.085 0.000 1.013 19 L CA -1.299 53.499 54.840 -0.069 0.000 0.816 19 L CB 1.616 43.595 42.059 -0.134 0.000 1.287 19 L HN 0.280 nan 8.230 nan 0.000 0.435 20 V N 1.038 120.876 119.914 -0.126 0.000 2.447 20 V HA 0.539 4.655 4.120 -0.007 0.000 0.292 20 V C -0.674 175.273 176.094 -0.244 0.000 1.021 20 V CA -0.533 61.623 62.300 -0.239 0.000 0.850 20 V CB 1.394 33.135 31.823 -0.138 0.000 1.005 20 V HN 0.557 nan 8.190 nan 0.000 0.426 21 L N 4.450 125.469 121.223 -0.341 0.000 2.325 21 L HA 0.631 4.967 4.340 -0.007 0.000 0.278 21 L C -0.107 176.714 176.870 -0.082 0.000 1.023 21 L CA -0.449 54.272 54.840 -0.200 0.000 0.811 21 L CB 1.903 43.796 42.059 -0.277 0.000 1.249 21 L HN 0.734 nan 8.230 nan 0.000 0.431 22 N N 1.122 119.876 118.700 0.089 0.000 2.314 22 N HA 0.492 5.228 4.740 -0.007 0.000 0.304 22 N C -1.318 174.355 175.510 0.271 0.000 1.073 22 N CA -0.511 52.629 53.050 0.151 0.000 0.822 22 N CB 2.381 40.901 38.487 0.055 0.000 1.280 22 N HN 0.441 nan 8.380 nan 0.000 0.489 23 c N 2.657 121.416 118.600 0.266 0.000 2.455 23 c HA 0.562 5.128 4.570 -0.007 0.000 0.321 23 c C -0.342 173.834 174.090 0.143 0.000 1.102 23 c CA -0.485 55.931 56.329 0.145 0.000 1.413 23 c CB -1.369 41.090 42.510 -0.085 0.000 1.952 23 c HN 0.790 nan 8.230 nan 0.000 0.428 24 S N 4.517 120.265 115.700 0.080 0.000 2.549 24 S HA 0.924 5.390 4.470 -0.007 0.000 0.297 24 S C -0.788 173.845 174.600 0.056 0.000 1.115 24 S CA -0.525 57.653 58.200 -0.036 0.000 1.059 24 S CB 1.279 64.425 63.200 -0.091 0.000 1.046 24 S HN 1.012 nan 8.310 nan 0.000 0.506 25 F N -1.409 118.517 119.950 -0.041 0.000 2.588 25 F HA 0.644 5.167 4.527 -0.007 0.000 0.310 25 F C 1.023 176.804 175.800 -0.032 0.000 1.082 25 F CA -0.753 57.220 58.000 -0.044 0.000 0.929 25 F CB 1.089 40.050 39.000 -0.065 0.000 1.254 25 F HN 0.607 nan 8.300 nan 0.000 0.455 26 T N -3.377 111.233 114.554 0.093 0.000 3.043 26 T HA 0.014 4.360 4.350 -0.007 0.000 0.263 26 T C 0.060 174.796 174.700 0.060 0.000 1.094 26 T CA 0.934 63.049 62.100 0.025 0.000 1.127 26 T CB -0.227 68.658 68.868 0.028 0.000 0.905 26 T HN 0.592 nan 8.240 nan 0.000 0.490 27 D N 1.745 122.241 120.400 0.160 0.000 2.460 27 D HA 0.323 4.959 4.640 -0.007 0.000 0.232 27 D C 1.314 177.761 176.300 0.245 0.000 1.079 27 D CA -0.206 53.878 54.000 0.140 0.000 0.864 27 D CB 1.587 42.441 40.800 0.091 0.000 1.048 27 D HN 0.242 nan 8.370 nan 0.000 0.523 28 S N 2.386 118.187 115.700 0.169 0.000 2.442 28 S HA -0.114 4.352 4.470 -0.007 0.000 0.236 28 S C 1.316 176.002 174.600 0.143 0.000 1.007 28 S CA 0.410 58.732 58.200 0.203 0.000 0.965 28 S CB -0.181 63.061 63.200 0.071 0.000 0.773 28 S HN 0.476 nan 8.310 nan 0.000 0.504 29 A N 2.467 125.338 122.820 0.086 0.000 2.981 29 A HA 0.535 4.851 4.320 -0.007 0.000 0.280 29 A C 0.398 177.999 177.584 0.028 0.000 1.797 29 A CA -0.678 51.389 52.037 0.050 0.000 1.456 29 A CB -1.263 17.763 19.000 0.044 0.000 1.057 29 A HN 0.750 nan 8.150 nan 0.000 0.602 30 I N -3.222 117.341 120.570 -0.013 0.000 2.603 30 I HA 0.509 4.675 4.170 -0.007 0.000 0.300 30 I C 0.537 176.657 176.117 0.005 0.000 1.017 30 I CA -0.984 60.274 61.300 -0.070 0.000 1.098 30 I CB 1.523 39.343 38.000 -0.299 0.000 1.279 30 I HN 0.378 nan 8.210 nan 0.000 0.437 31 Y N 4.529 124.802 120.300 -0.046 0.000 2.397 31 Y HA 0.192 4.737 4.550 -0.008 0.000 0.292 31 Y C 0.619 176.542 175.900 0.039 0.000 1.115 31 Y CA 0.758 58.908 58.100 0.084 0.000 1.208 31 Y CB 0.502 39.030 38.460 0.114 0.000 1.046 31 Y HN 0.857 nan 8.280 nan 0.000 0.552 32 N N -1.099 117.556 118.700 -0.075 0.000 3.116 32 N HA 0.286 5.022 4.740 -0.007 0.000 0.244 32 N C -2.272 173.099 175.510 -0.231 0.000 1.485 32 N CA -0.883 52.064 53.050 -0.171 0.000 0.884 32 N CB 1.778 40.201 38.487 -0.107 0.000 1.415 32 N HN 0.137 nan 8.380 nan 0.000 0.524 33 L N 0.377 121.457 121.223 -0.239 0.000 2.438 33 L HA 0.456 4.792 4.340 -0.007 0.000 0.270 33 L C -1.560 175.154 176.870 -0.259 0.000 0.972 33 L CA -0.278 54.373 54.840 -0.315 0.000 0.831 33 L CB 2.170 44.028 42.059 -0.335 0.000 1.273 33 L HN 0.771 nan 8.230 nan 0.000 0.405 34 Q N 3.590 123.183 119.800 -0.345 0.000 2.337 34 Q HA 0.391 4.727 4.340 -0.007 0.000 0.270 34 Q C -2.084 173.628 176.000 -0.479 0.000 1.043 34 Q CA -0.626 54.955 55.803 -0.370 0.000 0.794 34 Q CB 1.837 30.332 28.738 -0.405 0.000 1.281 34 Q HN 0.688 nan 8.270 nan 0.000 0.446 35 W N 3.467 124.557 121.300 -0.350 0.000 2.469 35 W HA 0.560 5.216 4.660 -0.007 0.000 0.320 35 W C -0.848 175.481 176.519 -0.316 0.000 1.086 35 W CA -0.245 56.999 57.345 -0.169 0.000 1.211 35 W CB 0.969 30.416 29.460 -0.022 0.000 1.298 35 W HN 0.504 nan 8.180 nan 0.000 0.525 36 F N 1.423 121.577 119.950 0.340 0.000 2.620 36 F HA 0.639 5.164 4.527 -0.003 0.000 0.320 36 F C 0.018 175.879 175.800 0.102 0.000 1.069 36 F CA -1.620 56.499 58.000 0.198 0.000 0.953 36 F CB 1.720 40.824 39.000 0.173 0.000 1.322 36 F HN 0.192 nan 8.300 nan 0.000 0.479 37 R N 0.963 121.554 120.500 0.151 0.000 2.686 37 R HA 0.681 5.016 4.340 -0.007 0.000 0.286 37 R C -1.634 174.618 176.300 -0.080 0.000 0.969 37 R CA -0.942 55.030 56.100 -0.214 0.000 0.898 37 R CB 2.355 32.350 30.300 -0.507 0.000 1.183 37 R HN 0.752 nan 8.270 nan 0.000 0.456 38 Q N 2.274 122.005 119.800 -0.116 0.000 2.292 38 Q HA 0.263 4.599 4.340 -0.007 0.000 0.270 38 Q C -1.476 174.486 176.000 -0.063 0.000 1.024 38 Q CA -0.795 54.971 55.803 -0.060 0.000 0.768 38 Q CB 2.015 30.727 28.738 -0.043 0.000 1.250 38 Q HN 0.645 nan 8.270 nan 0.000 0.447 39 D N 4.786 125.160 120.400 -0.043 0.000 2.253 39 D HA 0.343 4.979 4.640 -0.007 0.000 0.249 39 D C -2.411 173.882 176.300 -0.012 0.000 1.049 39 D CA -1.617 52.368 54.000 -0.024 0.000 0.929 39 D CB 1.180 41.971 40.800 -0.016 0.000 1.176 39 D HN 0.357 nan 8.370 nan 0.000 0.437 40 P HA 0.098 nan 4.420 nan 0.000 0.261 40 P C 0.842 178.143 177.300 0.003 0.000 1.173 40 P CA 0.551 63.654 63.100 0.006 0.000 0.760 40 P CB 0.360 32.071 31.700 0.018 0.000 0.783 41 G N 1.777 110.575 108.800 -0.002 0.000 2.166 41 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.260 41 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.260 41 G C 0.173 175.068 174.900 -0.008 0.000 0.986 41 G CA 0.423 45.521 45.100 -0.003 0.000 0.683 41 G HN 0.553 nan 8.290 nan 0.000 0.527 42 K N -0.823 119.569 120.400 -0.012 0.000 2.279 42 K HA 0.683 4.998 4.320 -0.007 0.000 0.238 42 K C 1.046 177.631 176.600 -0.024 0.000 1.084 42 K CA -0.547 55.732 56.287 -0.013 0.000 0.885 42 K CB 1.125 33.621 32.500 -0.007 0.000 1.319 42 K HN 0.208 nan 8.250 nan 0.000 0.494 43 G N 0.160 108.948 108.800 -0.019 0.000 2.531 43 G HA2 0.466 4.421 3.960 -0.007 0.000 0.281 43 G HA3 0.466 4.421 3.960 -0.007 0.000 0.281 43 G C -1.051 173.835 174.900 -0.023 0.000 1.382 43 G CA -0.568 44.515 45.100 -0.027 0.000 1.045 43 G HN 0.172 nan 8.290 nan 0.000 0.533 44 L N -0.018 121.191 121.223 -0.023 0.000 2.295 44 L HA 0.452 4.788 4.340 -0.007 0.000 0.285 44 L C 0.293 177.244 176.870 0.134 0.000 1.035 44 L CA -0.126 54.724 54.840 0.017 0.000 0.806 44 L CB 1.935 43.916 42.059 -0.130 0.000 1.214 44 L HN 0.298 nan 8.230 nan 0.000 0.426 45 T N 1.136 115.803 114.554 0.188 0.000 2.770 45 T HA 0.297 4.642 4.350 -0.007 0.000 0.283 45 T C 0.043 174.917 174.700 0.290 0.000 0.988 45 T CA -0.499 61.716 62.100 0.191 0.000 0.957 45 T CB 1.392 70.316 68.868 0.094 0.000 0.930 45 T HN 0.533 nan 8.240 nan 0.000 0.443 46 S N 2.891 118.744 115.700 0.255 0.000 2.549 46 S HA 0.319 4.785 4.470 -0.007 0.000 0.279 46 S C 0.963 175.564 174.600 0.001 0.000 1.321 46 S CA -0.595 57.621 58.200 0.027 0.000 1.054 46 S CB 0.046 63.224 63.200 -0.037 0.000 0.899 46 S HN 0.619 nan 8.310 nan 0.000 0.497 47 L N 3.873 125.074 121.223 -0.037 0.000 2.435 47 L HA 0.478 4.814 4.340 -0.007 0.000 0.195 47 L C -0.201 176.677 176.870 0.014 0.000 1.072 47 L CA 0.238 55.098 54.840 0.034 0.000 0.833 47 L CB -0.036 42.091 42.059 0.113 0.000 1.081 47 L HN 0.482 nan 8.230 nan 0.000 0.485 48 L N 0.086 121.316 121.223 0.012 0.000 2.469 48 L HA 0.500 4.835 4.340 -0.007 0.000 0.256 48 L C -1.551 175.317 176.870 -0.003 0.000 1.006 48 L CA -0.499 54.358 54.840 0.028 0.000 0.832 48 L CB 3.171 45.276 42.059 0.077 0.000 1.421 48 L HN -0.163 nan 8.230 nan 0.000 0.410 49 L N 4.054 125.273 121.223 -0.006 0.000 2.439 49 L HA 0.664 5.000 4.340 -0.007 0.000 0.270 49 L C -1.036 175.828 176.870 -0.010 0.000 0.972 49 L CA -0.245 54.574 54.840 -0.036 0.000 0.836 49 L CB 1.719 43.748 42.059 -0.051 0.000 1.255 49 L HN 0.622 nan 8.230 nan 0.000 0.404 50 I N 1.885 122.444 120.570 -0.018 0.000 2.846 50 I HA 0.877 5.043 4.170 -0.007 0.000 0.307 50 I C -0.270 175.798 176.117 -0.081 0.000 1.053 50 I CA -0.435 60.853 61.300 -0.020 0.000 1.050 50 I CB 2.542 40.557 38.000 0.025 0.000 1.239 50 I HN 0.656 nan 8.210 nan 0.000 0.439 51 T N -0.498 114.000 114.554 -0.094 0.000 2.841 51 T HA 0.551 4.897 4.350 -0.007 0.000 0.296 51 T C -2.558 171.965 174.700 -0.294 0.000 1.166 51 T CA -1.737 60.252 62.100 -0.185 0.000 1.007 51 T CB 1.749 70.579 68.868 -0.065 0.000 1.253 51 T HN 0.414 nan 8.240 nan 0.000 0.511 52 P HA 0.063 nan 4.420 nan 0.000 0.225 52 P C 0.554 177.368 177.300 -0.810 0.000 1.148 52 P CA 0.829 63.416 63.100 -0.856 0.000 0.779 52 P CB 0.037 30.906 31.700 -1.385 0.000 0.780 53 W N -1.394 119.872 121.300 -0.057 0.000 3.103 53 W HA 0.321 4.976 4.660 -0.008 0.000 0.325 53 W C 0.713 177.211 176.519 -0.035 0.000 1.170 53 W CA 0.055 57.377 57.345 -0.039 0.000 1.712 53 W CB -0.007 29.426 29.460 -0.044 0.000 1.068 53 W HN 0.012 nan 8.180 nan 0.000 0.592 54 Q N 1.264 121.122 119.800 0.096 0.000 3.484 54 Q HA 0.199 4.535 4.340 -0.007 0.000 0.255 54 Q C 0.531 176.535 176.000 0.007 0.000 0.909 54 Q CA -0.167 55.670 55.803 0.056 0.000 0.774 54 Q CB 0.602 29.377 28.738 0.061 0.000 1.431 54 Q HN 0.164 nan 8.270 nan 0.000 0.423 55 R N 0.621 121.118 120.500 -0.006 0.000 2.316 55 R HA 0.010 4.346 4.340 -0.007 0.000 0.202 55 R C -0.518 175.795 176.300 0.021 0.000 1.029 55 R CA 0.757 56.849 56.100 -0.014 0.000 1.018 55 R CB 0.330 30.614 30.300 -0.026 0.000 0.888 55 R HN 0.362 nan 8.270 nan 0.000 0.471 56 E N -0.236 119.980 120.200 0.027 0.000 2.383 56 E HA 0.323 4.668 4.350 -0.007 0.000 0.275 56 E C -1.368 175.252 176.600 0.033 0.000 0.918 56 E CA -0.718 55.706 56.400 0.039 0.000 0.764 56 E CB 2.158 31.877 29.700 0.031 0.000 1.252 56 E HN -0.100 nan 8.360 nan 0.000 0.449 57 Q N 0.590 120.412 119.800 0.038 0.000 2.353 57 Q HA 0.569 4.905 4.340 -0.007 0.000 0.275 57 Q C -1.487 174.526 176.000 0.022 0.000 1.029 57 Q CA -0.566 55.254 55.803 0.028 0.000 0.848 57 Q CB 2.147 30.903 28.738 0.030 0.000 1.390 57 Q HN 0.600 nan 8.270 nan 0.000 0.401 58 T N 1.479 116.040 114.554 0.012 0.000 2.841 58 T HA 0.537 4.882 4.350 -0.007 0.000 0.283 58 T C -1.162 173.541 174.700 0.005 0.000 1.000 58 T CA -0.542 61.561 62.100 0.005 0.000 0.977 58 T CB 1.577 70.443 68.868 -0.003 0.000 0.979 58 T HN 0.350 nan 8.240 nan 0.000 0.446 59 S N 2.140 117.841 115.700 0.003 0.000 2.461 59 S HA 0.574 5.040 4.470 -0.007 0.000 0.216 59 S C 0.674 175.277 174.600 0.005 0.000 1.201 59 S CA 0.396 58.600 58.200 0.007 0.000 1.171 59 S CB -0.442 62.765 63.200 0.013 0.000 1.169 59 S HN 1.329 nan 8.310 nan 0.000 0.456 60 G N 5.041 113.843 108.800 0.003 0.000 2.565 60 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.295 60 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.295 60 G C 0.474 175.371 174.900 -0.005 0.000 1.165 60 G CA 0.394 45.495 45.100 0.001 0.000 0.977 60 G HN 0.705 nan 8.290 nan 0.000 0.546 61 R N 0.128 120.625 120.500 -0.005 0.000 2.310 61 R HA 0.351 4.686 4.340 -0.007 0.000 0.202 61 R C 0.591 176.880 176.300 -0.019 0.000 0.933 61 R CA 0.034 56.127 56.100 -0.013 0.000 1.054 61 R CB -0.117 30.176 30.300 -0.012 0.000 0.985 61 R HN 0.354 nan 8.270 nan 0.000 0.489 62 L N 1.455 122.668 121.223 -0.017 0.000 2.325 62 L HA 0.341 4.677 4.340 -0.007 0.000 0.278 62 L C -0.512 176.345 176.870 -0.021 0.000 1.023 62 L CA -0.890 53.929 54.840 -0.035 0.000 0.811 62 L CB 1.610 43.649 42.059 -0.035 0.000 1.249 62 L HN 0.169 nan 8.230 nan 0.000 0.431 63 N N 1.737 120.430 118.700 -0.011 0.000 2.406 63 N HA 0.703 5.439 4.740 -0.007 0.000 0.283 63 N C -1.531 174.014 175.510 0.059 0.000 1.074 63 N CA -0.725 52.339 53.050 0.023 0.000 0.916 63 N CB 2.035 40.537 38.487 0.025 0.000 1.639 63 N HN 0.628 nan 8.380 nan 0.000 0.485 64 A N 1.233 124.075 122.820 0.035 0.000 2.355 64 A HA 0.877 5.193 4.320 -0.007 0.000 0.324 64 A C -0.502 177.162 177.584 0.132 0.000 1.117 64 A CA -0.486 51.583 52.037 0.053 0.000 0.785 64 A CB 1.235 20.268 19.000 0.055 0.000 1.254 64 A HN 1.080 nan 8.150 nan 0.000 0.453 65 S N 0.543 116.346 115.700 0.170 0.000 2.546 65 S HA 0.641 5.106 4.470 -0.007 0.000 0.274 65 S C -1.259 173.430 174.600 0.148 0.000 1.121 65 S CA -0.594 57.695 58.200 0.148 0.000 0.887 65 S CB 1.343 64.641 63.200 0.164 0.000 1.094 65 S HN 1.067 nan 8.310 nan 0.000 0.474 66 L N 2.870 124.155 121.223 0.103 0.000 2.270 66 L HA 0.488 4.824 4.340 -0.007 0.000 0.286 66 L C -0.744 176.167 176.870 0.069 0.000 1.059 66 L CA -0.015 54.884 54.840 0.099 0.000 0.839 66 L CB -0.084 42.002 42.059 0.046 0.000 1.221 66 L HN 0.704 nan 8.230 nan 0.000 0.431 67 D N 3.121 123.565 120.400 0.073 0.000 2.370 67 D HA -0.041 4.595 4.640 -0.007 0.000 0.235 67 D C 1.044 177.350 176.300 0.009 0.000 1.228 67 D CA 0.267 54.290 54.000 0.040 0.000 0.884 67 D CB 0.770 41.585 40.800 0.025 0.000 1.201 67 D HN 0.459 nan 8.370 nan 0.000 0.456 68 K N -0.102 120.298 120.400 0.002 0.000 2.147 68 K HA -0.081 4.235 4.320 -0.007 0.000 0.205 68 K C 0.746 177.331 176.600 -0.026 0.000 1.049 68 K CA 0.783 57.063 56.287 -0.012 0.000 0.936 68 K CB -0.138 32.358 32.500 -0.008 0.000 0.722 68 K HN 0.397 nan 8.250 nan 0.000 0.446 69 S N 1.472 117.150 115.700 -0.036 0.000 3.455 69 S HA 0.016 4.482 4.470 -0.007 0.000 0.288 69 S C 0.574 175.116 174.600 -0.096 0.000 1.231 69 S CA -0.341 57.821 58.200 -0.063 0.000 1.031 69 S CB 0.737 63.894 63.200 -0.072 0.000 1.570 69 S HN 0.108 nan 8.310 nan 0.000 0.519 70 S N 3.042 118.699 115.700 -0.072 0.000 2.944 70 S HA -0.001 4.465 4.470 -0.007 0.000 0.261 70 S C 1.164 175.677 174.600 -0.145 0.000 1.023 70 S CA 0.671 58.837 58.200 -0.057 0.000 1.069 70 S CB -1.250 61.930 63.200 -0.033 0.000 0.829 70 S HN 1.062 nan 8.310 nan 0.000 0.547 71 G N -0.977 107.596 108.800 -0.379 0.000 4.956 71 G HA2 0.409 4.365 3.960 -0.007 0.000 0.263 71 G HA3 0.409 4.365 3.960 -0.007 0.000 0.263 71 G C -0.474 173.659 174.900 -1.278 0.000 0.958 71 G CA 0.280 44.759 45.100 -1.035 0.000 0.749 71 G HN 0.490 nan 8.290 nan 0.000 0.356 72 S N -0.428 114.897 115.700 -0.626 0.000 2.537 72 S HA 0.733 5.199 4.470 -0.007 0.000 0.270 72 S C -1.350 173.308 174.600 0.095 0.000 1.142 72 S CA -0.062 57.999 58.200 -0.230 0.000 0.870 72 S CB 1.929 65.038 63.200 -0.151 0.000 1.112 72 S HN 0.605 nan 8.310 nan 0.000 0.466 73 S N 1.928 117.756 115.700 0.214 0.000 2.526 73 S HA 0.814 5.280 4.470 -0.007 0.000 0.293 73 S C -1.132 173.619 174.600 0.252 0.000 1.092 73 S CA -0.284 58.076 58.200 0.266 0.000 0.980 73 S CB 1.693 65.104 63.200 0.352 0.000 1.048 73 S HN 0.725 nan 8.310 nan 0.000 0.483 74 T N 4.114 118.751 114.554 0.139 0.000 2.824 74 T HA 0.532 4.877 4.350 -0.007 0.000 0.282 74 T C -1.203 173.302 174.700 -0.325 0.000 0.993 74 T CA -0.438 61.589 62.100 -0.123 0.000 0.967 74 T CB 1.229 69.894 68.868 -0.338 0.000 0.960 74 T HN 0.547 nan 8.240 nan 0.000 0.441 75 L N 4.090 124.957 121.223 -0.594 0.000 2.287 75 L HA 0.587 4.922 4.340 -0.007 0.000 0.287 75 L C -1.698 174.740 176.870 -0.720 0.000 1.022 75 L CA -0.655 53.698 54.840 -0.812 0.000 0.814 75 L CB 0.323 41.455 42.059 -1.546 0.000 1.217 75 L HN 0.597 nan 8.230 nan 0.000 0.420 76 Y N 5.616 125.745 120.300 -0.285 0.000 2.341 76 Y HA 0.586 5.132 4.550 -0.007 0.000 0.337 76 Y C -0.068 175.704 175.900 -0.214 0.000 1.014 76 Y CA -0.583 57.392 58.100 -0.207 0.000 1.111 76 Y CB 1.478 39.858 38.460 -0.133 0.000 1.194 76 Y HN 0.391 nan 8.280 nan 0.000 0.462 77 I N 3.656 124.182 120.570 -0.073 0.000 2.437 77 I HA 0.482 4.648 4.170 -0.007 0.000 0.279 77 I C -0.114 175.975 176.117 -0.046 0.000 1.028 77 I CA -0.791 60.449 61.300 -0.100 0.000 1.142 77 I CB 0.983 38.862 38.000 -0.201 0.000 1.266 77 I HN 0.687 nan 8.210 nan 0.000 0.461 78 A N 4.882 127.686 122.820 -0.026 0.000 2.371 78 A HA 0.648 4.964 4.320 -0.007 0.000 0.257 78 A C 1.113 178.682 177.584 -0.026 0.000 1.089 78 A CA 0.216 52.239 52.037 -0.023 0.000 0.794 78 A CB 0.362 19.346 19.000 -0.026 0.000 1.029 78 A HN 1.318 nan 8.150 nan 0.000 0.488 79 A N 1.984 124.790 122.820 -0.025 0.000 2.154 79 A HA 0.036 4.351 4.320 -0.007 0.000 0.274 79 A C 0.838 178.410 177.584 -0.019 0.000 1.373 79 A CA 0.717 52.740 52.037 -0.023 0.000 0.751 79 A CB -2.418 16.569 19.000 -0.022 0.000 1.149 79 A HN 2.364 nan 8.150 nan 0.000 0.337 80 S N 0.400 116.086 115.700 -0.022 0.000 2.558 80 S HA 0.374 4.840 4.470 -0.007 0.000 0.291 80 S C 0.018 174.615 174.600 -0.005 0.000 1.306 80 S CA 0.410 58.598 58.200 -0.020 0.000 1.056 80 S CB 0.706 63.889 63.200 -0.028 0.000 0.836 80 S HN 0.771 nan 8.310 nan 0.000 0.504 81 Q N 1.923 121.725 119.800 0.002 0.000 2.387 81 Q HA 0.359 4.694 4.340 -0.007 0.000 0.273 81 Q C -2.138 173.868 176.000 0.011 0.000 1.089 81 Q CA -2.529 53.279 55.803 0.009 0.000 0.824 81 Q CB 1.744 30.489 28.738 0.011 0.000 1.367 81 Q HN 0.331 nan 8.270 nan 0.000 0.443 82 P HA -0.167 nan 4.420 nan 0.000 0.219 82 P C 1.053 178.357 177.300 0.007 0.000 1.146 82 P CA 1.407 64.502 63.100 -0.007 0.000 0.808 82 P CB 0.092 31.783 31.700 -0.014 0.000 0.779 83 G N -0.362 108.448 108.800 0.017 0.000 2.498 83 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.219 83 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.219 83 G C 1.024 175.956 174.900 0.054 0.000 1.119 83 G CA 0.522 45.639 45.100 0.028 0.000 0.766 83 G HN 0.199 nan 8.290 nan 0.000 0.552 84 D N 0.591 121.033 120.400 0.071 0.000 2.347 84 D HA 0.031 4.666 4.640 -0.007 0.000 0.215 84 D C 1.228 177.650 176.300 0.204 0.000 0.976 84 D CA 0.200 54.289 54.000 0.148 0.000 0.884 84 D CB -0.003 40.857 40.800 0.101 0.000 0.915 84 D HN 0.093 nan 8.370 nan 0.000 0.526 85 S N 0.582 116.345 115.700 0.104 0.000 2.546 85 S HA 0.394 4.860 4.470 -0.007 0.000 0.290 85 S C 0.379 175.038 174.600 0.098 0.000 1.262 85 S CA 0.036 58.292 58.200 0.092 0.000 1.083 85 S CB 0.647 63.856 63.200 0.015 0.000 0.859 85 S HN 0.389 nan 8.310 nan 0.000 0.495 86 A N 3.355 126.259 122.820 0.140 0.000 2.402 86 A HA 0.575 4.890 4.320 -0.007 0.000 0.295 86 A C -0.731 176.903 177.584 0.082 0.000 1.001 86 A CA -0.975 51.077 52.037 0.026 0.000 0.592 86 A CB 0.363 19.266 19.000 -0.162 0.000 1.404 86 A HN 0.493 nan 8.150 nan 0.000 0.493 87 T N 1.435 115.985 114.554 -0.006 0.000 2.744 87 T HA 0.567 4.912 4.350 -0.007 0.000 0.291 87 T C -1.281 173.435 174.700 0.027 0.000 0.957 87 T CA 0.476 62.629 62.100 0.088 0.000 1.002 87 T CB -0.110 68.797 68.868 0.065 0.000 0.919 87 T HN 0.335 nan 8.240 nan 0.000 0.468 88 Y N 3.286 123.698 120.300 0.188 0.000 2.367 88 Y HA 0.478 5.025 4.550 -0.005 0.000 0.342 88 Y C 0.247 176.382 175.900 0.391 0.000 0.979 88 Y CA -0.905 57.376 58.100 0.301 0.000 1.161 88 Y CB 0.552 39.170 38.460 0.263 0.000 1.155 88 Y HN 0.418 nan 8.280 nan 0.000 0.503 89 L N 3.689 125.205 121.223 0.489 0.000 2.325 89 L HA 0.598 4.934 4.340 -0.007 0.000 0.278 89 L C -0.578 176.463 176.870 0.285 0.000 1.023 89 L CA -0.801 54.274 54.840 0.392 0.000 0.811 89 L CB 1.671 43.960 42.059 0.382 0.000 1.249 89 L HN 0.652 nan 8.230 nan 0.000 0.431 90 c N 2.853 121.398 118.600 -0.092 0.000 2.455 90 c HA 0.943 5.509 4.570 -0.007 0.000 0.320 90 c C -0.180 173.659 174.090 -0.419 0.000 1.226 90 c CA -0.263 55.704 56.329 -0.604 0.000 1.569 90 c CB 0.677 42.513 42.510 -1.124 0.000 2.200 90 c HN 0.923 nan 8.230 nan 0.000 0.491 91 A N 4.364 126.866 122.820 -0.530 0.000 2.498 91 A HA 0.883 5.199 4.320 -0.007 0.000 0.298 91 A C -0.767 176.523 177.584 -0.489 0.000 1.075 91 A CA -0.182 51.453 52.037 -0.670 0.000 0.714 91 A CB 1.500 19.734 19.000 -1.277 0.000 1.299 91 A HN 2.008 nan 8.150 nan 0.000 0.407 92 V N -0.895 118.768 119.914 -0.419 0.000 2.914 92 V HA 0.873 4.988 4.120 -0.007 0.000 0.314 92 V C -0.744 175.214 176.094 -0.226 0.000 1.084 92 V CA -1.181 60.894 62.300 -0.375 0.000 0.963 92 V CB 1.891 33.390 31.823 -0.540 0.000 1.025 92 V HN 0.889 nan 8.190 nan 0.000 0.432 93 R N 2.320 122.738 120.500 -0.137 0.000 2.711 93 R HA 0.640 4.976 4.340 -0.007 0.000 0.284 93 R C -2.932 173.365 176.300 -0.005 0.000 0.968 93 R CA -2.265 53.825 56.100 -0.017 0.000 0.924 93 R CB 2.151 32.515 30.300 0.106 0.000 1.162 93 R HN 0.603 nan 8.270 nan 0.000 0.465 94 P HA 0.081 nan 4.420 nan 0.000 0.280 94 P C 0.293 177.589 177.300 -0.007 0.000 1.244 94 P CA -0.431 62.651 63.100 -0.030 0.000 0.784 94 P CB 1.038 32.694 31.700 -0.074 0.000 0.913 95 L N 3.496 124.741 121.223 0.036 0.000 2.307 95 L HA 0.119 4.455 4.340 -0.007 0.000 0.211 95 L C 1.496 178.365 176.870 -0.001 0.000 1.099 95 L CA 1.634 56.531 54.840 0.095 0.000 0.816 95 L CB -0.422 41.734 42.059 0.161 0.000 0.952 95 L HN 0.355 nan 8.230 nan 0.000 0.455 96 L N -1.350 119.848 121.223 -0.043 0.000 3.128 96 L HA 0.186 4.522 4.340 -0.007 0.000 0.277 96 L C 1.177 177.986 176.870 -0.102 0.000 1.171 96 L CA 0.361 55.165 54.840 -0.061 0.000 1.008 96 L CB 0.060 42.112 42.059 -0.013 0.000 1.442 96 L HN 0.124 nan 8.230 nan 0.000 0.584 97 D N 0.715 121.043 120.400 -0.120 0.000 2.371 97 D HA -0.041 4.594 4.640 -0.007 0.000 0.221 97 D C 1.543 177.749 176.300 -0.156 0.000 0.986 97 D CA 0.926 54.860 54.000 -0.110 0.000 0.899 97 D CB -0.046 40.707 40.800 -0.078 0.000 0.902 97 D HN 0.212 nan 8.370 nan 0.000 0.530 98 G N 0.029 108.659 108.800 -0.285 0.000 2.168 98 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.257 98 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.257 98 G C 1.012 175.741 174.900 -0.287 0.000 0.997 98 G CA 1.394 46.287 45.100 -0.346 0.000 0.708 98 G HN 0.679 nan 8.290 nan 0.000 0.520 99 T N -4.859 109.534 114.554 -0.269 0.000 3.034 99 T HA 0.243 4.588 4.350 -0.007 0.000 0.248 99 T C 1.508 176.262 174.700 0.090 0.000 1.040 99 T CA 1.310 63.384 62.100 -0.044 0.000 1.107 99 T CB 0.073 68.931 68.868 -0.016 0.000 0.932 99 T HN 1.276 nan 8.240 nan 0.000 0.474 100 Y N 0.271 120.560 120.300 -0.019 0.000 4.916 100 Y HA -0.180 4.365 4.550 -0.008 0.000 0.247 100 Y C 0.383 176.283 175.900 0.001 0.000 0.962 100 Y CA -0.003 58.083 58.100 -0.023 0.000 1.933 100 Y CB -2.402 36.039 38.460 -0.032 0.000 1.451 100 Y HN 0.364 nan 8.280 nan 0.000 0.539 101 I N 3.976 124.613 120.570 0.111 0.000 2.517 101 I HA 0.108 4.274 4.170 -0.007 0.000 0.285 101 I C -1.830 174.326 176.117 0.066 0.000 1.106 101 I CA -1.579 59.776 61.300 0.092 0.000 1.402 101 I CB 0.535 38.576 38.000 0.068 0.000 1.399 101 I HN -0.214 nan 8.210 nan 0.000 0.535 102 P HA 0.186 nan 4.420 nan 0.000 0.274 102 P C -0.802 176.524 177.300 0.044 0.000 1.231 102 P CA -0.338 62.774 63.100 0.021 0.000 0.790 102 P CB 0.690 32.403 31.700 0.022 0.000 0.951 103 T N 2.534 117.057 114.554 -0.051 0.000 2.786 103 T HA 0.483 4.828 4.350 -0.007 0.000 0.283 103 T C -0.435 174.231 174.700 -0.057 0.000 0.992 103 T CA -0.077 62.031 62.100 0.015 0.000 0.954 103 T CB -0.095 68.771 68.868 -0.005 0.000 0.934 103 T HN 0.097 nan 8.240 nan 0.000 0.440 104 F N 1.399 121.331 119.950 -0.031 0.000 2.397 104 F HA 0.615 5.141 4.527 -0.002 0.000 0.331 104 F C 1.329 177.112 175.800 -0.029 0.000 1.090 104 F CA -0.436 57.541 58.000 -0.038 0.000 1.065 104 F CB 1.139 40.108 39.000 -0.051 0.000 1.184 104 F HN 0.647 nan 8.300 nan 0.000 0.499 105 G N 1.380 110.267 108.800 0.145 0.000 2.580 105 G HA2 0.273 4.229 3.960 -0.007 0.000 0.278 105 G HA3 0.273 4.229 3.960 -0.007 0.000 0.278 105 G C 0.503 175.482 174.900 0.132 0.000 1.212 105 G CA -0.652 44.507 45.100 0.098 0.000 0.939 105 G HN 0.730 nan 8.290 nan 0.000 0.513 106 R N -0.385 120.174 120.500 0.098 0.000 2.276 106 R HA 0.257 4.593 4.340 -0.007 0.000 0.203 106 R C 1.281 177.643 176.300 0.103 0.000 1.017 106 R CA 0.754 56.905 56.100 0.084 0.000 1.010 106 R CB -0.144 30.195 30.300 0.065 0.000 0.900 106 R HN 0.966 nan 8.270 nan 0.000 0.469 107 G N 0.085 108.967 108.800 0.137 0.000 2.699 107 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.686 107 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.686 107 G C -0.669 174.344 174.900 0.187 0.000 1.301 107 G CA -0.854 44.357 45.100 0.185 0.000 0.816 107 G HN 0.068 nan 8.290 nan 0.000 0.595 108 T N 1.016 115.722 114.554 0.254 0.000 2.788 108 T HA 0.569 4.914 4.350 -0.007 0.000 0.296 108 T C 0.434 175.270 174.700 0.226 0.000 1.009 108 T CA 0.382 62.611 62.100 0.214 0.000 0.949 108 T CB 1.407 70.402 68.868 0.211 0.000 0.946 108 T HN 1.080 nan 8.240 nan 0.000 0.453 109 S N 3.709 119.503 115.700 0.157 0.000 2.448 109 S HA 0.442 4.908 4.470 -0.007 0.000 0.279 109 S C -0.321 174.358 174.600 0.132 0.000 1.195 109 S CA -0.746 57.539 58.200 0.142 0.000 1.051 109 S CB -0.306 62.952 63.200 0.097 0.000 0.948 109 S HN 0.535 nan 8.310 nan 0.000 0.493 110 L N 7.059 128.383 121.223 0.168 0.000 2.322 110 L HA 0.706 5.042 4.340 -0.007 0.000 0.281 110 L C -1.135 175.777 176.870 0.069 0.000 1.014 110 L CA -0.270 54.639 54.840 0.115 0.000 0.815 110 L CB 1.324 43.459 42.059 0.126 0.000 1.247 110 L HN 0.654 nan 8.230 nan 0.000 0.421 111 I N 5.909 126.479 120.570 0.000 0.000 2.439 111 I HA 0.348 4.513 4.170 -0.007 0.000 0.283 111 I C -0.988 175.019 176.117 -0.183 0.000 1.023 111 I CA -0.770 60.462 61.300 -0.113 0.000 1.100 111 I CB 1.959 39.855 38.000 -0.173 0.000 1.238 111 I HN 0.243 nan 8.210 nan 0.000 0.445 112 V N 5.845 125.664 119.914 -0.158 0.000 2.333 112 V HA 0.256 4.372 4.120 -0.007 0.000 0.274 112 V C -0.212 175.791 176.094 -0.151 0.000 1.028 112 V CA -0.599 61.642 62.300 -0.098 0.000 0.851 112 V CB 0.702 32.510 31.823 -0.025 0.000 1.000 112 V HN 0.576 nan 8.190 nan 0.000 0.456 113 H N 6.389 125.479 119.070 0.033 0.000 2.610 113 H HA 0.316 4.868 4.556 -0.007 0.000 0.336 113 H C -2.203 173.140 175.328 0.024 0.000 1.087 113 H CA -1.317 54.748 56.048 0.028 0.000 1.405 113 H CB 0.863 30.647 29.762 0.036 0.000 1.460 113 H HN 0.450 nan 8.280 nan 0.000 0.538 114 P HA -0.044 nan 4.420 nan 0.000 0.275 114 P C -0.983 176.360 177.300 0.071 0.000 1.228 114 P CA -0.256 62.873 63.100 0.048 0.000 0.786 114 P CB 0.698 32.373 31.700 -0.041 0.000 0.927 115 Y N 3.812 124.086 120.300 -0.043 0.000 2.452 115 Y HA 0.250 4.796 4.550 -0.007 0.000 0.348 115 Y C -0.065 175.782 175.900 -0.090 0.000 0.985 115 Y CA -0.632 57.440 58.100 -0.047 0.000 1.214 115 Y CB 0.036 38.477 38.460 -0.032 0.000 1.136 115 Y HN 0.134 nan 8.280 nan 0.000 0.523 116 I N 7.553 127.783 120.570 -0.567 0.000 2.269 116 I HA 0.062 4.228 4.170 -0.007 0.000 0.293 116 I C 1.199 176.908 176.117 -0.680 0.000 1.106 116 I CA 0.134 61.130 61.300 -0.507 0.000 1.248 116 I CB 0.725 38.508 38.000 -0.362 0.000 1.444 116 I HN 0.825 nan 8.210 nan 0.000 0.497 117 Q N 5.189 124.675 119.800 -0.523 0.000 2.084 117 Q HA -0.081 4.254 4.340 -0.007 0.000 0.202 117 Q C 0.023 175.927 176.000 -0.160 0.000 0.978 117 Q CA 1.416 57.032 55.803 -0.313 0.000 0.844 117 Q CB 0.405 29.168 28.738 0.041 0.000 0.898 117 Q HN 0.559 nan 8.270 nan 0.000 0.426 118 N N 1.502 120.141 118.700 -0.103 0.000 2.790 118 N HA 0.302 5.038 4.740 -0.007 0.000 0.256 118 N C -2.689 172.800 175.510 -0.035 0.000 1.409 118 N CA -0.972 52.057 53.050 -0.035 0.000 0.799 118 N CB 1.594 40.099 38.487 0.030 0.000 1.170 118 N HN 0.154 nan 8.380 nan 0.000 0.507 119 P HA 0.118 nan 4.420 nan 0.000 0.269 119 P C -0.194 177.102 177.300 -0.006 0.000 1.209 119 P CA 0.241 63.305 63.100 -0.060 0.000 0.776 119 P CB 0.802 32.465 31.700 -0.062 0.000 0.876 120 D N 1.127 121.531 120.400 0.007 0.000 3.060 120 D HA 0.173 4.809 4.640 -0.007 0.000 0.326 120 D C -2.554 173.772 176.300 0.043 0.000 1.253 120 D CA -1.807 52.217 54.000 0.040 0.000 0.737 120 D CB -0.024 40.818 40.800 0.069 0.000 1.260 120 D HN 0.107 nan 8.370 nan 0.000 0.542 121 P HA 0.344 nan 4.420 nan 0.000 0.262 121 P C -0.755 176.611 177.300 0.110 0.000 1.182 121 P CA 0.083 63.242 63.100 0.098 0.000 0.761 121 P CB 1.092 32.915 31.700 0.206 0.000 0.795 122 A N 2.991 125.864 122.820 0.089 0.000 2.594 122 A HA 0.500 4.816 4.320 -0.007 0.000 0.296 122 A C -1.386 176.116 177.584 -0.136 0.000 1.056 122 A CA -0.575 51.398 52.037 -0.107 0.000 0.693 122 A CB 1.275 20.040 19.000 -0.393 0.000 1.278 122 A HN 0.229 nan 8.150 nan 0.000 0.408 123 V N 2.508 122.302 119.914 -0.200 0.000 2.357 123 V HA 0.493 4.609 4.120 -0.007 0.000 0.284 123 V C -1.074 174.902 176.094 -0.196 0.000 1.018 123 V CA -0.258 61.998 62.300 -0.073 0.000 0.841 123 V CB 0.437 32.301 31.823 0.068 0.000 0.991 123 V HN 0.730 nan 8.190 nan 0.000 0.437 124 Y N 2.282 122.688 120.300 0.177 0.000 2.496 124 Y HA 0.560 5.105 4.550 -0.008 0.000 0.331 124 Y C 0.378 176.374 175.900 0.161 0.000 1.140 124 Y CA -0.777 57.407 58.100 0.139 0.000 1.166 124 Y CB 1.327 39.853 38.460 0.111 0.000 1.249 124 Y HN 0.528 nan 8.280 nan 0.000 0.479 125 Q N 1.885 121.868 119.800 0.304 0.000 2.325 125 Q HA 0.542 4.878 4.340 -0.007 0.000 0.262 125 Q C -2.028 174.085 176.000 0.189 0.000 0.968 125 Q CA -0.793 55.146 55.803 0.226 0.000 0.877 125 Q CB 0.797 29.633 28.738 0.164 0.000 1.253 125 Q HN 0.596 nan 8.270 nan 0.000 0.448 126 L N 3.867 125.197 121.223 0.178 0.000 2.322 126 L HA 0.522 4.857 4.340 -0.007 0.000 0.281 126 L C -0.325 176.606 176.870 0.101 0.000 1.014 126 L CA -0.480 54.434 54.840 0.123 0.000 0.815 126 L CB 1.470 43.600 42.059 0.119 0.000 1.247 126 L HN 0.547 nan 8.230 nan 0.000 0.421 127 R N 1.044 121.587 120.500 0.070 0.000 2.428 127 R HA 0.262 4.598 4.340 -0.007 0.000 0.294 127 R C -0.650 175.671 176.300 0.035 0.000 1.000 127 R CA -0.956 55.177 56.100 0.056 0.000 0.960 127 R CB 0.996 31.324 30.300 0.046 0.000 1.076 127 R HN 0.517 nan 8.270 nan 0.000 0.475 128 D N 0.994 121.410 120.400 0.027 0.000 2.450 128 D HA -0.062 4.573 4.640 -0.007 0.000 0.247 128 D C 0.908 177.211 176.300 0.006 0.000 1.162 128 D CA 0.355 54.360 54.000 0.008 0.000 0.879 128 D CB 0.926 41.727 40.800 0.001 0.000 1.163 128 D HN 0.510 nan 8.370 nan 0.000 0.472 129 S N 3.435 119.135 115.700 -0.001 0.000 2.442 129 S HA -0.210 4.255 4.470 -0.007 0.000 0.236 129 S C 1.588 176.187 174.600 -0.002 0.000 1.007 129 S CA 0.866 59.065 58.200 -0.001 0.000 0.965 129 S CB 0.078 63.275 63.200 -0.006 0.000 0.773 129 S HN 0.411 nan 8.310 nan 0.000 0.504 130 K N 2.363 122.760 120.400 -0.005 0.000 2.242 130 K HA 0.167 4.482 4.320 -0.007 0.000 0.200 130 K C 0.155 176.755 176.600 -0.000 0.000 1.050 130 K CA 0.758 57.042 56.287 -0.005 0.000 0.981 130 K CB 0.275 32.769 32.500 -0.010 0.000 0.795 130 K HN 0.485 nan 8.250 nan 0.000 0.477 131 S N -0.368 115.334 115.700 0.003 0.000 2.775 131 S HA 0.198 4.663 4.470 -0.007 0.000 0.277 131 S C 0.319 174.929 174.600 0.016 0.000 1.156 131 S CA -0.303 57.903 58.200 0.009 0.000 1.081 131 S CB 1.088 64.293 63.200 0.007 0.000 1.054 131 S HN 0.157 nan 8.310 nan 0.000 0.482 132 S N 1.394 117.106 115.700 0.019 0.000 2.528 132 S HA -0.147 4.319 4.470 -0.007 0.000 0.244 132 S C 0.801 175.423 174.600 0.036 0.000 0.982 132 S CA 1.086 59.303 58.200 0.027 0.000 0.953 132 S CB -0.497 62.718 63.200 0.025 0.000 0.754 132 S HN 0.704 nan 8.310 nan 0.000 0.529 133 D N 1.746 122.165 120.400 0.033 0.000 2.149 133 D HA 0.071 4.707 4.640 -0.007 0.000 0.201 133 D C 0.573 176.905 176.300 0.053 0.000 0.972 133 D CA 0.985 55.009 54.000 0.041 0.000 0.835 133 D CB -0.075 40.745 40.800 0.033 0.000 0.966 133 D HN 0.542 nan 8.370 nan 0.000 0.476 134 K N 0.471 120.898 120.400 0.045 0.000 2.218 134 K HA 0.474 4.790 4.320 -0.007 0.000 0.276 134 K C -0.276 176.364 176.600 0.068 0.000 1.022 134 K CA -0.084 56.234 56.287 0.052 0.000 0.946 134 K CB 1.518 34.032 32.500 0.023 0.000 1.000 134 K HN -0.141 nan 8.250 nan 0.000 0.468 135 S N 0.308 116.070 115.700 0.104 0.000 2.570 135 S HA 0.508 4.974 4.470 -0.007 0.000 0.270 135 S C -1.108 173.608 174.600 0.192 0.000 1.149 135 S CA -1.022 57.260 58.200 0.136 0.000 0.837 135 S CB 1.807 65.103 63.200 0.161 0.000 1.124 135 S HN 0.454 nan 8.310 nan 0.000 0.465 136 V N -1.891 118.151 119.914 0.212 0.000 3.074 136 V HA 0.858 4.974 4.120 -0.007 0.000 0.314 136 V C -0.821 175.483 176.094 0.349 0.000 1.117 136 V CA -0.862 61.620 62.300 0.304 0.000 1.014 136 V CB 1.193 33.154 31.823 0.230 0.000 1.057 136 V HN 0.984 nan 8.190 nan 0.000 0.438 137 c N 3.014 121.882 118.600 0.447 0.000 2.351 137 c HA 0.787 5.352 4.570 -0.007 0.000 0.326 137 c C -0.279 174.172 174.090 0.601 0.000 1.272 137 c CA -0.389 56.229 56.329 0.481 0.000 1.650 137 c CB 0.396 43.191 42.510 0.476 0.000 2.257 137 c HN 0.893 nan 8.230 nan 0.000 0.505 138 L N 4.051 125.571 121.223 0.494 0.000 2.298 138 L HA 0.606 4.941 4.340 -0.007 0.000 0.284 138 L C -0.894 176.156 176.870 0.300 0.000 1.013 138 L CA -0.233 54.860 54.840 0.421 0.000 0.824 138 L CB 0.487 42.756 42.059 0.351 0.000 1.221 138 L HN 0.636 nan 8.230 nan 0.000 0.418 139 F N 5.031 124.880 119.950 -0.168 0.000 2.361 139 F HA 0.668 5.190 4.527 -0.008 0.000 0.364 139 F C -0.077 175.773 175.800 0.082 0.000 1.120 139 F CA -0.046 57.713 58.000 -0.402 0.000 1.102 139 F CB 0.897 39.081 39.000 -1.360 0.000 1.183 139 F HN 0.579 nan 8.300 nan 0.000 0.476 140 T N 3.513 118.024 114.554 -0.071 0.000 2.865 140 T HA 0.370 4.716 4.350 -0.007 0.000 0.294 140 T C -0.753 173.795 174.700 -0.254 0.000 1.119 140 T CA -0.330 61.671 62.100 -0.165 0.000 1.007 140 T CB 1.060 69.957 68.868 0.048 0.000 1.225 140 T HN 0.549 nan 8.240 nan 0.000 0.515 141 D N 0.166 120.338 120.400 -0.380 0.000 3.041 141 D HA -0.138 4.498 4.640 -0.007 0.000 0.220 141 D C -0.211 175.918 176.300 -0.286 0.000 1.157 141 D CA 1.251 55.090 54.000 -0.268 0.000 0.876 141 D CB -2.034 38.752 40.800 -0.024 0.000 1.107 141 D HN 0.490 nan 8.370 nan 0.000 0.422 142 F N 0.343 120.079 119.950 -0.357 0.000 2.371 142 F HA 0.489 5.011 4.527 -0.008 0.000 0.329 142 F C 1.003 176.677 175.800 -0.211 0.000 1.107 142 F CA -1.476 56.337 58.000 -0.311 0.000 1.137 142 F CB 0.595 39.292 39.000 -0.506 0.000 1.214 142 F HN -0.235 nan 8.300 nan 0.000 0.536 143 D N 0.326 120.752 120.400 0.043 0.000 2.363 143 D HA 0.021 4.657 4.640 -0.007 0.000 0.240 143 D C 0.632 176.960 176.300 0.047 0.000 1.236 143 D CA -0.486 53.490 54.000 -0.040 0.000 0.927 143 D CB 0.698 41.470 40.800 -0.046 0.000 1.150 143 D HN 0.566 nan 8.370 nan 0.000 0.458 144 S N -0.481 115.203 115.700 -0.025 0.000 2.555 144 S HA -0.097 4.368 4.470 -0.007 0.000 0.230 144 S C 1.428 175.996 174.600 -0.053 0.000 0.978 144 S CA 0.264 58.470 58.200 0.010 0.000 0.934 144 S CB -0.089 63.119 63.200 0.015 0.000 0.766 144 S HN 0.407 nan 8.310 nan 0.000 0.533 145 Q N 1.010 120.792 119.800 -0.030 0.000 2.472 145 Q HA 0.127 4.463 4.340 -0.007 0.000 0.208 145 Q C 0.335 176.338 176.000 0.004 0.000 0.958 145 Q CA 0.537 56.312 55.803 -0.047 0.000 0.932 145 Q CB -0.390 28.332 28.738 -0.027 0.000 1.007 145 Q HN 0.351 nan 8.270 nan 0.000 0.508 146 T N 1.605 116.205 114.554 0.077 0.000 2.875 146 T HA 0.382 4.728 4.350 -0.007 0.000 0.284 146 T C -0.241 174.500 174.700 0.068 0.000 0.995 146 T CA -0.502 61.636 62.100 0.063 0.000 1.060 146 T CB 1.216 70.125 68.868 0.068 0.000 0.967 146 T HN 0.130 nan 8.240 nan 0.000 0.476 147 N N 1.125 119.831 118.700 0.010 0.000 2.229 147 N HA 0.532 5.268 4.740 -0.007 0.000 0.298 147 N C -1.391 174.118 175.510 -0.001 0.000 1.114 147 N CA -0.652 52.425 53.050 0.044 0.000 0.776 147 N CB 1.651 40.179 38.487 0.069 0.000 1.501 147 N HN 0.238 nan 8.380 nan 0.000 0.474 148 V N 1.737 121.677 119.914 0.043 0.000 2.407 148 V HA 0.232 4.348 4.120 -0.007 0.000 0.278 148 V C 0.508 176.649 176.094 0.080 0.000 1.037 148 V CA -0.478 61.865 62.300 0.073 0.000 0.900 148 V CB 1.152 33.080 31.823 0.176 0.000 0.983 148 V HN 0.635 nan 8.190 nan 0.000 0.459 149 S N 4.110 119.841 115.700 0.051 0.000 2.565 149 S HA 0.278 4.744 4.470 -0.007 0.000 0.274 149 S C 0.127 174.742 174.600 0.026 0.000 1.309 149 S CA -0.654 57.563 58.200 0.028 0.000 1.043 149 S CB 0.744 63.943 63.200 -0.001 0.000 0.939 149 S HN 0.707 nan 8.310 nan 0.000 0.504 150 Q N 1.968 121.775 119.800 0.013 0.000 2.584 150 Q HA 0.169 4.505 4.340 -0.007 0.000 0.218 150 Q C 0.279 176.244 176.000 -0.059 0.000 1.079 150 Q CA 0.093 55.892 55.803 -0.006 0.000 1.008 150 Q CB 0.061 28.800 28.738 0.002 0.000 1.267 150 Q HN 0.792 nan 8.270 nan 0.000 0.586 151 S N 2.530 118.172 115.700 -0.097 0.000 3.159 151 S HA -0.086 4.380 4.470 -0.007 0.000 0.375 151 S C 1.318 175.824 174.600 -0.156 0.000 1.068 151 S CA 0.069 58.160 58.200 -0.181 0.000 1.678 151 S CB -0.118 62.936 63.200 -0.245 0.000 1.160 151 S HN 0.406 nan 8.310 nan 0.000 0.605 152 K N 1.599 121.915 120.400 -0.141 0.000 2.439 152 K HA -0.007 4.308 4.320 -0.007 0.000 0.197 152 K C -0.044 176.479 176.600 -0.129 0.000 1.041 152 K CA 0.819 57.038 56.287 -0.112 0.000 0.970 152 K CB -0.015 32.430 32.500 -0.093 0.000 0.773 152 K HN 0.493 nan 8.250 nan 0.000 0.479 153 D N 0.041 120.332 120.400 -0.182 0.000 2.575 153 D HA 0.158 4.794 4.640 -0.007 0.000 0.236 153 D C 0.574 176.706 176.300 -0.280 0.000 1.075 153 D CA -0.288 53.597 54.000 -0.192 0.000 0.860 153 D CB 2.215 42.911 40.800 -0.174 0.000 1.475 153 D HN -0.021 nan 8.370 nan 0.000 0.474 154 S N 1.755 117.317 115.700 -0.229 0.000 2.423 154 S HA -0.155 4.310 4.470 -0.007 0.000 0.231 154 S C 1.138 175.509 174.600 -0.382 0.000 1.014 154 S CA 0.921 58.971 58.200 -0.250 0.000 0.965 154 S CB 0.040 63.157 63.200 -0.138 0.000 0.785 154 S HN 0.508 nan 8.310 nan 0.000 0.495 155 D N 0.646 120.829 120.400 -0.362 0.000 2.398 155 D HA 0.231 4.867 4.640 -0.007 0.000 0.210 155 D C -0.571 175.384 176.300 -0.574 0.000 1.094 155 D CA -0.049 53.730 54.000 -0.368 0.000 0.839 155 D CB 0.635 41.334 40.800 -0.168 0.000 0.963 155 D HN 0.245 nan 8.370 nan 0.000 0.506 156 V N 1.802 121.294 119.914 -0.704 0.000 2.448 156 V HA 0.338 4.453 4.120 -0.007 0.000 0.295 156 V C -0.865 174.664 176.094 -0.942 0.000 1.025 156 V CA -0.769 61.106 62.300 -0.710 0.000 0.859 156 V CB 1.212 32.813 31.823 -0.371 0.000 0.988 156 V HN -0.070 nan 8.190 nan 0.000 0.431 157 Y N 4.919 124.750 120.300 -0.781 0.000 2.352 157 Y HA 0.719 5.265 4.550 -0.007 0.000 0.339 157 Y C 0.091 175.525 175.900 -0.775 0.000 0.992 157 Y CA -0.729 56.830 58.100 -0.902 0.000 1.100 157 Y CB 1.642 39.145 38.460 -1.594 0.000 1.192 157 Y HN 0.426 nan 8.280 nan 0.000 0.458 158 I N 2.881 123.273 120.570 -0.298 0.000 2.533 158 I HA 0.359 4.524 4.170 -0.007 0.000 0.290 158 I C -0.207 175.941 176.117 0.051 0.000 1.056 158 I CA -0.870 60.370 61.300 -0.100 0.000 1.057 158 I CB 2.462 40.414 38.000 -0.080 0.000 1.240 158 I HN 0.636 nan 8.210 nan 0.000 0.423 159 T N 0.211 114.887 114.554 0.203 0.000 2.902 159 T HA 0.380 4.725 4.350 -0.007 0.000 0.280 159 T C -0.144 174.692 174.700 0.227 0.000 0.992 159 T CA -0.837 61.403 62.100 0.233 0.000 1.015 159 T CB 1.380 70.435 68.868 0.312 0.000 1.044 159 T HN 0.309 nan 8.240 nan 0.000 0.520 160 D N 0.980 121.492 120.400 0.187 0.000 2.363 160 D HA 0.200 4.836 4.640 -0.007 0.000 0.240 160 D C 0.564 176.993 176.300 0.215 0.000 1.236 160 D CA -0.287 53.819 54.000 0.177 0.000 0.927 160 D CB 0.551 41.434 40.800 0.138 0.000 1.150 160 D HN 0.752 nan 8.370 nan 0.000 0.458 161 K N -1.007 119.530 120.400 0.228 0.000 2.276 161 K HA 0.380 4.696 4.320 -0.007 0.000 0.259 161 K C -0.617 176.092 176.600 0.181 0.000 1.001 161 K CA -0.605 55.847 56.287 0.275 0.000 0.927 161 K CB 0.761 33.488 32.500 0.377 0.000 0.969 161 K HN 0.314 nan 8.250 nan 0.000 0.490 162 C N 2.012 121.396 119.300 0.140 0.000 2.701 162 C HA 0.425 4.880 4.460 -0.007 0.000 0.336 162 C C -1.166 173.832 174.990 0.013 0.000 1.123 162 C CA -0.566 58.500 59.018 0.080 0.000 1.326 162 C CB 1.287 29.085 27.740 0.096 0.000 1.833 162 C HN 0.656 nan 8.230 nan 0.000 0.473 163 V N 6.748 126.659 119.914 -0.005 0.000 2.398 163 V HA 0.556 4.672 4.120 -0.007 0.000 0.286 163 V C -0.097 175.976 176.094 -0.036 0.000 1.026 163 V CA -0.346 61.924 62.300 -0.051 0.000 0.868 163 V CB 1.195 32.988 31.823 -0.050 0.000 0.982 163 V HN 0.778 nan 8.190 nan 0.000 0.443 164 L N 1.996 123.190 121.223 -0.049 0.000 2.334 164 L HA 0.903 5.238 4.340 -0.007 0.000 0.273 164 L C -0.645 176.212 176.870 -0.023 0.000 1.013 164 L CA -0.372 54.458 54.840 -0.016 0.000 0.816 164 L CB 1.630 43.696 42.059 0.011 0.000 1.278 164 L HN 0.454 nan 8.230 nan 0.000 0.431 165 D N 3.071 123.474 120.400 0.005 0.000 2.462 165 D HA 0.394 5.030 4.640 -0.007 0.000 0.245 165 D C -0.908 175.425 176.300 0.055 0.000 1.122 165 D CA -0.248 53.760 54.000 0.014 0.000 0.864 165 D CB 1.124 41.925 40.800 0.003 0.000 1.098 165 D HN 0.703 nan 8.370 nan 0.000 0.541 166 M N 4.299 123.967 119.600 0.112 0.000 3.011 166 M HA 0.228 4.704 4.480 -0.007 0.000 0.292 166 M C 1.507 177.862 176.300 0.093 0.000 1.440 166 M CA -0.221 55.148 55.300 0.115 0.000 1.552 166 M CB 0.563 33.267 32.600 0.173 0.000 1.187 166 M HN 0.188 nan 8.290 nan 0.000 0.520 167 R N 0.356 120.890 120.500 0.057 0.000 2.096 167 R HA -0.165 4.170 4.340 -0.007 0.000 0.240 167 R C 2.393 178.717 176.300 0.041 0.000 1.139 167 R CA 2.045 58.171 56.100 0.043 0.000 0.952 167 R CB -0.557 29.760 30.300 0.029 0.000 0.854 167 R HN 0.717 nan 8.270 nan 0.000 0.436 168 S N 1.418 117.139 115.700 0.033 0.000 2.383 168 S HA -0.188 4.277 4.470 -0.007 0.000 0.229 168 S C 1.871 176.488 174.600 0.028 0.000 1.030 168 S CA 1.643 59.857 58.200 0.024 0.000 1.002 168 S CB -0.292 62.916 63.200 0.013 0.000 0.829 168 S HN 0.513 nan 8.310 nan 0.000 0.467 169 M N -0.324 119.302 119.600 0.043 0.000 2.484 169 M HA 0.425 4.900 4.480 -0.007 0.000 0.307 169 M C -0.187 176.175 176.300 0.103 0.000 1.149 169 M CA 0.071 55.400 55.300 0.049 0.000 0.972 169 M CB -0.161 32.444 32.600 0.009 0.000 1.400 169 M HN -0.004 nan 8.290 nan 0.000 0.508 170 D N 2.596 123.054 120.400 0.096 0.000 2.740 170 D HA -0.251 4.384 4.640 -0.007 0.000 0.231 170 D C -1.592 174.805 176.300 0.163 0.000 1.194 170 D CA 0.995 55.054 54.000 0.098 0.000 0.673 170 D CB -0.969 39.872 40.800 0.070 0.000 0.995 170 D HN 0.650 nan 8.370 nan 0.000 0.411 171 F N 0.896 120.844 119.950 -0.004 0.000 2.539 171 F HA 0.488 5.011 4.527 -0.007 0.000 0.318 171 F C -0.584 175.202 175.800 -0.023 0.000 1.135 171 F CA -0.810 57.183 58.000 -0.013 0.000 0.915 171 F CB 1.142 40.130 39.000 -0.020 0.000 1.176 171 F HN -0.186 nan 8.300 nan 0.000 0.440 172 K N 3.923 123.943 120.400 -0.633 0.000 2.259 172 K HA 0.774 5.089 4.320 -0.007 0.000 0.249 172 K C -1.187 174.948 176.600 -0.776 0.000 0.942 172 K CA -0.988 55.006 56.287 -0.489 0.000 0.816 172 K CB 2.185 34.526 32.500 -0.265 0.000 1.155 172 K HN 0.677 nan 8.250 nan 0.000 0.428 173 S N 0.947 116.382 115.700 -0.441 0.000 2.550 173 S HA 0.422 4.887 4.470 -0.007 0.000 0.270 173 S C -1.098 173.301 174.600 -0.334 0.000 1.145 173 S CA -1.173 56.782 58.200 -0.408 0.000 0.852 173 S CB 1.265 64.330 63.200 -0.226 0.000 1.119 173 S HN 0.485 nan 8.310 nan 0.000 0.465 174 N N 1.365 119.748 118.700 -0.527 0.000 2.487 174 N HA 0.755 5.491 4.740 -0.007 0.000 0.292 174 N C -0.648 174.419 175.510 -0.738 0.000 1.108 174 N CA -0.295 52.355 53.050 -0.666 0.000 0.956 174 N CB 1.828 39.636 38.487 -1.132 0.000 1.176 174 N HN 0.949 nan 8.380 nan 0.000 0.484 175 S N -0.831 114.695 115.700 -0.290 0.000 2.565 175 S HA 0.866 5.331 4.470 -0.007 0.000 0.269 175 S C -1.420 173.341 174.600 0.269 0.000 1.153 175 S CA -0.954 57.248 58.200 0.005 0.000 0.835 175 S CB 1.809 65.024 63.200 0.024 0.000 1.122 175 S HN 0.689 nan 8.310 nan 0.000 0.462 176 A N 0.885 123.916 122.820 0.351 0.000 2.539 176 A HA 0.882 5.198 4.320 -0.007 0.000 0.296 176 A C -1.252 176.628 177.584 0.493 0.000 1.073 176 A CA -0.833 51.450 52.037 0.410 0.000 0.700 176 A CB 1.686 20.962 19.000 0.462 0.000 1.296 176 A HN 1.245 nan 8.150 nan 0.000 0.405 177 V N 0.147 120.399 119.914 0.563 0.000 2.769 177 V HA 0.878 4.994 4.120 -0.007 0.000 0.312 177 V C 0.213 176.684 176.094 0.629 0.000 1.061 177 V CA -0.020 62.657 62.300 0.629 0.000 0.931 177 V CB 1.771 33.885 31.823 0.485 0.000 1.010 177 V HN 1.628 nan 8.190 nan 0.000 0.433 178 A N 3.281 126.438 122.820 0.563 0.000 2.475 178 A HA 1.011 5.327 4.320 -0.007 0.000 0.301 178 A C -1.578 176.270 177.584 0.440 0.000 1.059 178 A CA -0.575 51.591 52.037 0.215 0.000 0.710 178 A CB 1.689 20.452 19.000 -0.396 0.000 1.288 178 A HN 1.480 nan 8.150 nan 0.000 0.408 179 W N 0.249 121.545 121.300 -0.007 0.000 3.066 179 W HA 0.789 5.443 4.660 -0.010 0.000 0.330 179 W C -0.900 175.321 176.519 -0.496 0.000 1.253 179 W CA -0.290 56.957 57.345 -0.164 0.000 1.187 179 W CB 0.861 30.309 29.460 -0.020 0.000 1.434 179 W HN 1.304 nan 8.180 nan 0.000 0.572 180 S N 0.110 115.499 115.700 -0.518 0.000 2.558 180 S HA 0.352 4.817 4.470 -0.007 0.000 0.277 180 S C -1.442 173.036 174.600 -0.204 0.000 1.143 180 S CA -0.880 56.992 58.200 -0.547 0.000 0.865 180 S CB 0.890 63.373 63.200 -1.195 0.000 1.102 180 S HN 0.642 nan 8.310 nan 0.000 0.454 181 N N 1.843 120.517 118.700 -0.043 0.000 2.714 181 N HA 0.207 4.943 4.740 -0.007 0.000 0.298 181 N C -0.701 174.816 175.510 0.012 0.000 1.298 181 N CA -0.338 52.727 53.050 0.027 0.000 1.007 181 N CB 0.517 39.044 38.487 0.066 0.000 1.318 181 N HN 0.265 nan 8.380 nan 0.000 0.516 182 K N 0.170 120.568 120.400 -0.003 0.000 2.118 182 K HA 0.270 4.586 4.320 -0.007 0.000 0.254 182 K C 1.091 177.753 176.600 0.104 0.000 0.961 182 K CA -0.566 55.748 56.287 0.045 0.000 0.876 182 K CB 1.050 33.584 32.500 0.057 0.000 1.077 182 K HN 0.032 nan 8.250 nan 0.000 0.440 183 S N 0.939 116.687 115.700 0.080 0.000 2.406 183 S HA -0.046 4.419 4.470 -0.007 0.000 0.224 183 S C 0.653 175.304 174.600 0.086 0.000 1.030 183 S CA 0.817 59.063 58.200 0.076 0.000 0.958 183 S CB -0.111 63.118 63.200 0.048 0.000 0.811 183 S HN 0.655 nan 8.310 nan 0.000 0.489 184 D N 0.618 121.068 120.400 0.084 0.000 2.340 184 D HA 0.253 4.889 4.640 -0.007 0.000 0.220 184 D C -0.071 176.281 176.300 0.085 0.000 1.039 184 D CA -0.173 53.865 54.000 0.063 0.000 0.866 184 D CB -0.309 40.513 40.800 0.037 0.000 0.913 184 D HN 0.477 nan 8.370 nan 0.000 0.523 185 F N 1.605 121.546 119.950 -0.015 0.000 2.495 185 F HA 0.373 4.896 4.527 -0.006 0.000 0.365 185 F C 0.025 175.822 175.800 -0.006 0.000 1.090 185 F CA -0.546 57.440 58.000 -0.024 0.000 1.235 185 F CB 0.492 39.479 39.000 -0.023 0.000 1.119 185 F HN -0.133 nan 8.300 nan 0.000 0.562 186 A N 4.888 127.267 122.820 -0.736 0.000 2.498 186 A HA 0.436 4.752 4.320 -0.007 0.000 0.298 186 A C 0.135 177.262 177.584 -0.762 0.000 1.075 186 A CA -0.678 51.033 52.037 -0.544 0.000 0.714 186 A CB 0.722 19.577 19.000 -0.242 0.000 1.299 186 A HN 0.948 nan 8.150 nan 0.000 0.407 187 c N 0.693 119.050 118.600 -0.405 0.000 2.432 187 c HA 0.115 4.681 4.570 -0.007 0.000 0.282 187 c C 2.945 176.953 174.090 -0.137 0.000 1.388 187 c CA 1.220 57.415 56.329 -0.224 0.000 1.777 187 c CB -1.479 41.043 42.510 0.021 0.000 1.882 187 c HN 0.941 nan 8.230 nan 0.000 0.520 188 A N 2.311 125.046 122.820 -0.143 0.000 2.024 188 A HA -0.164 4.152 4.320 -0.007 0.000 0.220 188 A C 1.255 178.770 177.584 -0.116 0.000 1.164 188 A CA 2.130 54.108 52.037 -0.099 0.000 0.643 188 A CB -0.412 18.537 19.000 -0.085 0.000 0.806 188 A HN 0.770 nan 8.150 nan 0.000 0.451 189 N N -2.319 116.273 118.700 -0.181 0.000 2.588 189 N HA 0.497 5.233 4.740 -0.007 0.000 0.298 189 N C 0.126 175.500 175.510 -0.226 0.000 1.718 189 N CA 0.427 53.377 53.050 -0.167 0.000 0.888 189 N CB 0.022 38.426 38.487 -0.138 0.000 1.389 189 N HN 0.126 nan 8.380 nan 0.000 0.491 190 A N -0.392 122.262 122.820 -0.276 0.000 2.063 190 A HA 0.376 4.692 4.320 -0.007 0.000 0.211 190 A C -0.002 177.306 177.584 -0.460 0.000 1.177 190 A CA 0.217 52.029 52.037 -0.375 0.000 0.759 190 A CB -0.077 18.621 19.000 -0.503 0.000 0.857 190 A HN 0.218 nan 8.150 nan 0.000 0.468 191 F N 0.702 120.547 119.950 -0.174 0.000 2.397 191 F HA 0.420 4.943 4.527 -0.008 0.000 0.331 191 F C 0.856 176.514 175.800 -0.236 0.000 1.090 191 F CA -0.465 57.394 58.000 -0.235 0.000 1.065 191 F CB 0.517 39.238 39.000 -0.466 0.000 1.184 191 F HN 0.171 nan 8.300 nan 0.000 0.499 192 N N 0.389 119.086 118.700 -0.004 0.000 5.925 192 N HA -0.287 4.448 4.740 -0.007 0.000 0.361 192 N C -0.353 175.119 175.510 -0.063 0.000 0.922 192 N CA 0.643 53.664 53.050 -0.048 0.000 1.177 192 N CB -0.968 37.467 38.487 -0.086 0.000 0.806 192 N HN 0.923 nan 8.380 nan 0.000 0.456 193 N N 0.000 118.666 118.700 -0.057 0.000 1.763 193 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 193 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 193 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667