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 2wbj_1_C DATA FIRST_RESID 8 DATA SEQUENCE PQALSIQEGE NATMNcSYKT SINNLQWYRQ NSGRGLVHLI LIRSNEREKH DATA SEQUENCE SGRLRVTLDT SKKSSSLLIT ASRAADTASY FcATDTTSGT YKYIFGTGTR DATA SEQUENCE LKVLPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS QSKDSDVYIT DATA SEQUENCE DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED TFF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.353 177.300 0.088 0.000 1.155 8 P CA 0.000 63.149 63.100 0.082 0.000 0.800 8 P CB 0.000 31.755 31.700 0.091 0.000 0.726 9 Q N -1.142 118.723 119.800 0.108 0.000 2.134 9 Q HA 0.248 4.588 4.340 -0.000 0.000 0.292 9 Q C -0.860 175.181 176.000 0.069 0.000 0.967 9 Q CA 0.945 56.805 55.803 0.094 0.000 0.605 9 Q CB -1.905 26.889 28.738 0.093 0.000 0.756 9 Q HN 0.867 nan 8.270 nan 0.000 0.322 10 A N 3.090 125.949 122.820 0.065 0.000 2.306 10 A HA 0.865 5.185 4.320 -0.000 0.000 0.314 10 A C 0.205 177.817 177.584 0.047 0.000 1.164 10 A CA -0.712 51.358 52.037 0.054 0.000 0.822 10 A CB 0.701 19.735 19.000 0.057 0.000 1.130 10 A HN 0.480 nan 8.150 nan 0.000 0.496 11 L N 0.550 121.798 121.223 0.041 0.000 2.322 11 L HA 0.840 5.180 4.340 -0.000 0.000 0.281 11 L C 0.031 176.919 176.870 0.031 0.000 1.014 11 L CA -0.527 54.336 54.840 0.037 0.000 0.815 11 L CB 1.831 43.912 42.059 0.037 0.000 1.247 11 L HN 0.470 nan 8.230 nan 0.000 0.421 12 S N 3.156 118.872 115.700 0.027 0.000 2.614 12 S HA 0.854 5.324 4.470 -0.000 0.000 0.288 12 S C -0.992 173.615 174.600 0.011 0.000 1.137 12 S CA -0.389 57.820 58.200 0.015 0.000 0.992 12 S CB 0.956 64.158 63.200 0.004 0.000 1.026 12 S HN 0.515 nan 8.310 nan 0.000 0.486 13 I N 4.295 124.869 120.570 0.007 0.000 2.582 13 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 13 I C -0.195 175.921 176.117 -0.001 0.000 1.066 13 I CA -0.371 60.934 61.300 0.008 0.000 1.053 13 I CB 2.009 40.020 38.000 0.017 0.000 1.241 13 I HN 0.823 nan 8.210 nan 0.000 0.421 14 Q N 3.513 123.309 119.800 -0.006 0.000 2.819 14 Q HA 0.582 4.922 4.340 -0.000 0.000 0.335 14 Q C -0.990 175.000 176.000 -0.017 0.000 0.779 14 Q CA -0.896 54.898 55.803 -0.014 0.000 0.848 14 Q CB 1.566 30.289 28.738 -0.024 0.000 1.332 14 Q HN 0.381 nan 8.270 nan 0.000 0.505 15 E N -0.353 119.833 120.200 -0.023 0.000 2.949 15 E HA 0.267 4.617 4.350 -0.000 0.000 0.182 15 E C 0.497 177.078 176.600 -0.032 0.000 1.154 15 E CA 0.651 57.035 56.400 -0.027 0.000 1.205 15 E CB 0.432 30.117 29.700 -0.025 0.000 1.865 15 E HN 0.781 nan 8.360 nan 0.000 0.516 16 G N 1.425 110.207 108.800 -0.031 0.000 4.530 16 G HA2 0.237 4.197 3.960 -0.000 0.000 0.284 16 G HA3 0.237 4.197 3.960 -0.000 0.000 0.284 16 G C -0.010 174.870 174.900 -0.033 0.000 1.008 16 G CA -0.223 44.857 45.100 -0.033 0.000 0.770 16 G HN -0.048 nan 8.290 nan 0.000 0.424 17 E N 0.137 120.316 120.200 -0.035 0.000 2.700 17 E HA 0.291 4.641 4.350 -0.000 0.000 0.253 17 E C 0.039 176.611 176.600 -0.047 0.000 1.175 17 E CA -0.737 55.641 56.400 -0.036 0.000 1.010 17 E CB 0.849 30.530 29.700 -0.032 0.000 1.284 17 E HN 0.146 nan 8.360 nan 0.000 0.557 18 N N 0.055 118.726 118.700 -0.049 0.000 2.513 18 N HA 0.273 5.013 4.740 -0.000 0.000 0.268 18 N C -1.155 174.310 175.510 -0.074 0.000 1.180 18 N CA -0.222 52.790 53.050 -0.063 0.000 0.948 18 N CB 0.834 39.286 38.487 -0.058 0.000 1.083 18 N HN 0.323 nan 8.380 nan 0.000 0.455 19 A N 1.850 124.608 122.820 -0.104 0.000 2.287 19 A HA 0.351 4.670 4.320 -0.000 0.000 0.317 19 A C -0.145 177.347 177.584 -0.154 0.000 1.220 19 A CA -0.544 51.417 52.037 -0.127 0.000 0.835 19 A CB 1.277 20.180 19.000 -0.162 0.000 1.180 19 A HN 0.485 nan 8.150 nan 0.000 0.500 20 T N 3.738 118.221 114.554 -0.119 0.000 2.786 20 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 20 T C -0.504 174.143 174.700 -0.087 0.000 0.992 20 T CA -0.287 61.743 62.100 -0.116 0.000 0.954 20 T CB -0.090 68.734 68.868 -0.074 0.000 0.934 20 T HN 0.585 nan 8.240 nan 0.000 0.440 21 M N 4.597 124.133 119.600 -0.107 0.000 2.465 21 M HA 0.471 4.951 4.480 -0.000 0.000 0.316 21 M C -0.520 175.882 176.300 0.170 0.000 1.121 21 M CA -0.740 54.565 55.300 0.008 0.000 0.934 21 M CB 2.211 34.796 32.600 -0.026 0.000 1.692 21 M HN 0.590 nan 8.290 nan 0.000 0.444 22 N N 0.739 119.578 118.700 0.231 0.000 2.335 22 N HA 0.732 5.472 4.740 -0.000 0.000 0.304 22 N C -1.628 174.054 175.510 0.286 0.000 1.135 22 N CA -0.764 52.445 53.050 0.265 0.000 0.817 22 N CB 2.510 41.086 38.487 0.148 0.000 1.294 22 N HN 0.559 nan 8.380 nan 0.000 0.497 23 c N 1.971 120.726 118.600 0.258 0.000 2.887 23 c HA 0.441 5.011 4.570 -0.000 0.000 0.379 23 c C -0.658 173.528 174.090 0.160 0.000 1.064 23 c CA -0.528 55.886 56.329 0.141 0.000 1.282 23 c CB -1.009 41.439 42.510 -0.103 0.000 1.749 23 c HN 0.864 nan 8.230 nan 0.000 0.489 24 S N 4.172 119.944 115.700 0.120 0.000 2.687 24 S HA 0.927 5.397 4.470 -0.000 0.000 0.283 24 S C -0.886 173.799 174.600 0.141 0.000 1.170 24 S CA -0.473 57.769 58.200 0.069 0.000 1.008 24 S CB 1.410 64.602 63.200 -0.013 0.000 1.026 24 S HN 1.231 nan 8.310 nan 0.000 0.541 25 Y N -1.906 118.405 120.300 0.019 0.000 2.597 25 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 25 Y C 0.094 176.001 175.900 0.012 0.000 1.097 25 Y CA -1.290 56.817 58.100 0.011 0.000 1.037 25 Y CB 1.014 39.474 38.460 -0.000 0.000 1.305 25 Y HN 0.374 nan 8.280 nan 0.000 0.463 26 K N 0.733 121.229 120.400 0.161 0.000 2.352 26 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 26 K C -0.043 176.600 176.600 0.072 0.000 1.038 26 K CA 0.882 57.205 56.287 0.060 0.000 1.023 26 K CB 0.316 32.850 32.500 0.056 0.000 0.840 26 K HN 0.945 nan 8.250 nan 0.000 0.519 27 T N -2.867 111.789 114.554 0.170 0.000 2.901 27 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 27 T C 0.020 174.843 174.700 0.206 0.000 1.084 27 T CA -0.781 61.398 62.100 0.132 0.000 1.008 27 T CB 2.112 71.029 68.868 0.082 0.000 1.170 27 T HN -0.129 nan 8.240 nan 0.000 0.509 28 S N -0.060 115.714 115.700 0.123 0.000 2.572 28 S HA 0.516 4.985 4.470 -0.000 0.000 0.279 28 S C -0.428 174.226 174.600 0.091 0.000 1.341 28 S CA -0.481 57.796 58.200 0.129 0.000 1.043 28 S CB -0.419 62.822 63.200 0.069 0.000 0.887 28 S HN 0.534 nan 8.310 nan 0.000 0.516 29 I N 3.016 123.632 120.570 0.077 0.000 3.002 29 I HA 0.489 4.659 4.170 -0.000 0.000 0.310 29 I C 0.457 176.559 176.117 -0.026 0.000 1.087 29 I CA -0.276 61.012 61.300 -0.020 0.000 1.017 29 I CB 2.236 40.142 38.000 -0.156 0.000 1.226 29 I HN 0.892 nan 8.210 nan 0.000 0.443 30 N N 0.987 119.653 118.700 -0.057 0.000 2.909 30 N HA 0.259 4.999 4.740 -0.000 0.000 0.243 30 N C -0.812 174.693 175.510 -0.009 0.000 1.018 30 N CA -0.293 52.740 53.050 -0.028 0.000 1.068 30 N CB 0.321 38.788 38.487 -0.034 0.000 1.651 30 N HN 0.467 nan 8.380 nan 0.000 0.509 31 N N 1.341 120.042 118.700 0.001 0.000 2.321 31 N HA 0.364 5.104 4.740 -0.000 0.000 0.299 31 N C -1.665 173.897 175.510 0.087 0.000 1.048 31 N CA -0.442 52.656 53.050 0.080 0.000 0.836 31 N CB 2.941 41.541 38.487 0.189 0.000 1.269 31 N HN 0.041 nan 8.380 nan 0.000 0.486 32 L N 0.956 122.205 121.223 0.043 0.000 2.381 32 L HA 0.423 4.763 4.340 -0.000 0.000 0.274 32 L C -0.981 175.904 176.870 0.024 0.000 0.988 32 L CA -0.398 54.432 54.840 -0.015 0.000 0.824 32 L CB 1.543 43.516 42.059 -0.143 0.000 1.263 32 L HN 0.402 nan 8.230 nan 0.000 0.410 33 Q N 4.025 123.804 119.800 -0.036 0.000 2.333 33 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 33 Q C -1.646 174.292 176.000 -0.104 0.000 1.012 33 Q CA -0.366 55.398 55.803 -0.065 0.000 0.824 33 Q CB 1.958 30.620 28.738 -0.126 0.000 1.290 33 Q HN 0.696 nan 8.270 nan 0.000 0.449 34 W N 1.845 123.023 121.300 -0.203 0.000 2.365 34 W HA 0.387 5.047 4.660 0.000 0.000 0.316 34 W C -0.614 175.756 176.519 -0.248 0.000 1.164 34 W CA 0.082 57.377 57.345 -0.084 0.000 1.204 34 W CB 0.762 30.193 29.460 -0.048 0.000 1.213 34 W HN 0.522 nan 8.180 nan 0.000 0.539 35 Y N 1.784 122.294 120.300 0.350 0.000 2.536 35 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 35 Y C 0.069 176.111 175.900 0.237 0.000 1.000 35 Y CA -1.499 56.769 58.100 0.280 0.000 1.051 35 Y CB 1.907 40.571 38.460 0.341 0.000 1.259 35 Y HN 0.361 nan 8.280 nan 0.000 0.468 36 R N 1.228 121.852 120.500 0.207 0.000 2.711 36 R HA 0.694 5.034 4.340 -0.000 0.000 0.284 36 R C -1.478 174.808 176.300 -0.023 0.000 0.968 36 R CA -0.959 55.037 56.100 -0.174 0.000 0.924 36 R CB 2.115 32.118 30.300 -0.494 0.000 1.162 36 R HN 0.659 nan 8.270 nan 0.000 0.465 37 Q N 1.666 121.409 119.800 -0.096 0.000 2.315 37 Q HA 0.319 4.659 4.340 -0.000 0.000 0.273 37 Q C -0.852 175.122 176.000 -0.043 0.000 1.053 37 Q CA -0.717 55.094 55.803 0.014 0.000 0.817 37 Q CB 2.125 30.961 28.738 0.164 0.000 1.326 37 Q HN 0.878 nan 8.270 nan 0.000 0.423 38 N N 0.529 119.218 118.700 -0.018 0.000 2.297 38 N HA 0.120 4.860 4.740 -0.000 0.000 0.204 38 N C -0.089 175.424 175.510 0.005 0.000 1.036 38 N CA 0.999 54.038 53.050 -0.017 0.000 0.991 38 N CB 0.291 38.773 38.487 -0.009 0.000 1.198 38 N HN 0.685 nan 8.380 nan 0.000 0.515 39 S N -2.323 113.382 115.700 0.010 0.000 2.547 39 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 39 S C 0.541 175.145 174.600 0.007 0.000 1.150 39 S CA -0.086 58.123 58.200 0.014 0.000 0.850 39 S CB 1.961 65.171 63.200 0.018 0.000 1.118 39 S HN 0.652 nan 8.310 nan 0.000 0.461 40 G N 2.970 111.772 108.800 0.003 0.000 4.011 40 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.348 40 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.348 40 G C 0.771 175.661 174.900 -0.016 0.000 1.310 40 G CA 1.177 46.273 45.100 -0.007 0.000 1.056 40 G HN 0.937 nan 8.290 nan 0.000 0.728 41 R N 0.347 120.840 120.500 -0.011 0.000 1.852 41 R HA 0.481 4.821 4.340 -0.000 0.000 0.161 41 R C 2.061 178.354 176.300 -0.011 0.000 1.756 41 R CA 1.233 57.324 56.100 -0.016 0.000 1.480 41 R CB -1.042 29.253 30.300 -0.009 0.000 0.995 41 R HN 1.804 nan 8.270 nan 0.000 0.490 42 G N 0.847 109.648 108.800 0.002 0.000 2.582 42 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.288 42 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.288 42 G C -0.627 174.289 174.900 0.027 0.000 1.247 42 G CA 0.034 45.143 45.100 0.016 0.000 0.972 42 G HN 0.486 nan 8.290 nan 0.000 0.557 43 L N -2.417 118.840 121.223 0.056 0.000 2.482 43 L HA -0.107 4.233 4.340 -0.000 0.000 0.708 43 L C 0.026 177.014 176.870 0.196 0.000 1.107 43 L CA 0.216 55.126 54.840 0.117 0.000 1.400 43 L CB -1.587 40.489 42.059 0.028 0.000 2.125 43 L HN 1.050 nan 8.230 nan 0.000 0.965 44 V N 3.421 123.471 119.914 0.225 0.000 2.357 44 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 44 V C 0.751 176.995 176.094 0.250 0.000 1.018 44 V CA -0.569 61.853 62.300 0.203 0.000 0.841 44 V CB 1.650 33.533 31.823 0.100 0.000 0.991 44 V HN 0.530 nan 8.190 nan 0.000 0.437 45 H N 4.959 124.091 119.070 0.104 0.000 2.886 45 H HA 0.128 4.684 4.556 -0.000 0.000 0.329 45 H C -0.363 174.881 175.328 -0.139 0.000 1.044 45 H CA -0.005 55.901 56.048 -0.236 0.000 1.456 45 H CB 1.506 31.143 29.762 -0.210 0.000 1.464 45 H HN 0.450 nan 8.280 nan 0.000 0.573 46 L N 5.996 126.797 121.223 -0.702 0.000 2.435 46 L HA 0.378 4.718 4.340 -0.000 0.000 0.195 46 L C 0.576 177.154 176.870 -0.485 0.000 1.072 46 L CA 0.655 55.266 54.840 -0.382 0.000 0.833 46 L CB 0.046 42.034 42.059 -0.117 0.000 1.081 46 L HN 0.706 nan 8.230 nan 0.000 0.485 47 I N 0.004 120.195 120.570 -0.631 0.000 2.842 47 I HA 0.335 4.505 4.170 -0.000 0.000 0.296 47 I C -2.174 173.849 176.117 -0.157 0.000 1.538 47 I CA -0.781 60.348 61.300 -0.284 0.000 0.994 47 I CB 2.035 39.952 38.000 -0.138 0.000 1.372 47 I HN -0.151 nan 8.210 nan 0.000 0.478 48 L N 5.826 127.062 121.223 0.021 0.000 2.410 48 L HA 0.696 5.036 4.340 -0.000 0.000 0.270 48 L C -1.524 175.395 176.870 0.082 0.000 0.983 48 L CA -0.635 54.258 54.840 0.088 0.000 0.822 48 L CB 1.105 43.247 42.059 0.138 0.000 1.285 48 L HN 0.685 nan 8.230 nan 0.000 0.409 49 I N 2.977 123.606 120.570 0.098 0.000 2.493 49 I HA 0.586 4.755 4.170 -0.000 0.000 0.298 49 I C -0.143 176.014 176.117 0.067 0.000 0.998 49 I CA -0.479 60.871 61.300 0.083 0.000 1.137 49 I CB 1.691 39.754 38.000 0.104 0.000 1.310 49 I HN 0.794 nan 8.210 nan 0.000 0.445 50 R N 3.213 123.747 120.500 0.056 0.000 2.758 50 R HA 0.329 4.669 4.340 -0.000 0.000 0.265 50 R C 1.047 177.372 176.300 0.041 0.000 1.016 50 R CA -0.220 55.906 56.100 0.044 0.000 1.040 50 R CB 1.552 31.877 30.300 0.042 0.000 1.152 50 R HN 0.750 nan 8.270 nan 0.000 0.503 51 S N -0.233 115.487 115.700 0.032 0.000 2.595 51 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 51 S C 0.996 175.624 174.600 0.046 0.000 0.974 51 S CA 1.364 59.587 58.200 0.040 0.000 0.942 51 S CB -0.628 62.590 63.200 0.031 0.000 0.766 51 S HN 0.811 nan 8.310 nan 0.000 0.536 52 N N 0.361 119.084 118.700 0.040 0.000 2.322 52 N HA 0.114 4.854 4.740 -0.000 0.000 0.181 52 N C 0.036 175.569 175.510 0.039 0.000 1.088 52 N CA -0.377 52.695 53.050 0.037 0.000 0.885 52 N CB 0.024 38.529 38.487 0.030 0.000 1.013 52 N HN 0.396 nan 8.380 nan 0.000 0.472 53 E N 0.104 120.330 120.200 0.043 0.000 2.242 53 E HA 0.304 4.654 4.350 -0.000 0.000 0.275 53 E C 0.238 176.869 176.600 0.052 0.000 1.002 53 E CA -0.621 55.805 56.400 0.044 0.000 0.841 53 E CB 2.200 31.926 29.700 0.043 0.000 1.109 53 E HN 0.146 nan 8.360 nan 0.000 0.394 54 R N 0.725 121.253 120.500 0.047 0.000 2.164 54 R HA 0.043 4.383 4.340 -0.000 0.000 0.198 54 R C -0.065 176.265 176.300 0.050 0.000 1.028 54 R CA 0.418 56.548 56.100 0.051 0.000 1.083 54 R CB 0.615 30.940 30.300 0.041 0.000 1.026 54 R HN 0.523 nan 8.270 nan 0.000 0.514 55 E N 0.490 120.715 120.200 0.041 0.000 2.293 55 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 55 E C -1.608 175.017 176.600 0.041 0.000 0.879 55 E CA -0.745 55.676 56.400 0.036 0.000 0.756 55 E CB 1.759 31.473 29.700 0.024 0.000 1.208 55 E HN -0.149 nan 8.360 nan 0.000 0.428 56 K N 2.273 122.697 120.400 0.041 0.000 2.553 56 K HA 0.222 4.542 4.320 -0.000 0.000 0.250 56 K C -1.849 174.790 176.600 0.064 0.000 0.953 56 K CA -0.776 55.539 56.287 0.047 0.000 0.800 56 K CB 1.213 33.731 32.500 0.030 0.000 1.243 56 K HN 0.722 nan 8.250 nan 0.000 0.435 57 H N 1.552 120.604 119.070 -0.029 0.000 2.466 57 H HA 0.498 5.054 4.556 0.000 0.000 0.338 57 H C -1.743 173.563 175.328 -0.036 0.000 1.091 57 H CA -0.287 55.738 56.048 -0.039 0.000 1.207 57 H CB 1.926 31.669 29.762 -0.032 0.000 1.466 57 H HN 0.472 nan 8.280 nan 0.000 0.493 58 S N 4.082 119.497 115.700 -0.475 0.000 2.614 58 S HA 0.477 4.947 4.470 -0.000 0.000 0.259 58 S C 0.309 174.717 174.600 -0.320 0.000 1.118 58 S CA 0.491 58.423 58.200 -0.446 0.000 1.065 58 S CB 0.171 63.244 63.200 -0.212 0.000 1.121 58 S HN 1.325 nan 8.310 nan 0.000 0.458 59 G N 5.453 114.053 108.800 -0.333 0.000 2.561 59 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.289 59 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.289 59 G C 0.467 175.350 174.900 -0.028 0.000 1.169 59 G CA 0.380 45.405 45.100 -0.125 0.000 0.980 59 G HN 0.773 nan 8.290 nan 0.000 0.550 60 R N 0.079 120.564 120.500 -0.025 0.000 2.310 60 R HA 0.294 4.634 4.340 -0.000 0.000 0.202 60 R C 0.697 176.979 176.300 -0.029 0.000 0.933 60 R CA 0.101 56.197 56.100 -0.007 0.000 1.054 60 R CB -0.058 30.227 30.300 -0.024 0.000 0.985 60 R HN 0.377 nan 8.270 nan 0.000 0.489 61 L N 0.857 122.046 121.223 -0.055 0.000 2.343 61 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 61 L C 0.119 176.952 176.870 -0.061 0.000 1.056 61 L CA -0.589 54.188 54.840 -0.103 0.000 0.804 61 L CB 1.124 43.098 42.059 -0.142 0.000 1.203 61 L HN -0.095 nan 8.230 nan 0.000 0.440 62 R N 1.468 121.902 120.500 -0.110 0.000 2.548 62 R HA 0.682 5.022 4.340 -0.000 0.000 0.280 62 R C -1.956 174.258 176.300 -0.144 0.000 1.061 62 R CA -0.563 55.496 56.100 -0.068 0.000 0.915 62 R CB 2.189 32.476 30.300 -0.022 0.000 1.210 62 R HN 0.426 nan 8.270 nan 0.000 0.442 63 V N 2.837 122.694 119.914 -0.096 0.000 2.448 63 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 63 V C -0.138 175.956 176.094 -0.000 0.000 1.025 63 V CA -0.766 61.481 62.300 -0.089 0.000 0.859 63 V CB 1.764 33.559 31.823 -0.047 0.000 0.988 63 V HN 0.810 nan 8.190 nan 0.000 0.431 64 T N 5.647 120.216 114.554 0.025 0.000 2.907 64 T HA 0.736 5.086 4.350 -0.000 0.000 0.284 64 T C -0.654 174.120 174.700 0.124 0.000 1.004 64 T CA -0.382 61.755 62.100 0.063 0.000 1.063 64 T CB 1.750 70.649 68.868 0.051 0.000 0.992 64 T HN 0.460 nan 8.240 nan 0.000 0.483 65 L N 2.281 123.574 121.223 0.117 0.000 2.409 65 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 65 L C -1.636 175.310 176.870 0.125 0.000 0.980 65 L CA -0.442 54.489 54.840 0.152 0.000 0.826 65 L CB 2.109 44.256 42.059 0.146 0.000 1.268 65 L HN 0.563 nan 8.230 nan 0.000 0.407 66 D N 1.902 122.386 120.400 0.140 0.000 2.408 66 D HA 0.226 4.866 4.640 -0.000 0.000 0.261 66 D C 0.903 177.265 176.300 0.103 0.000 1.190 66 D CA 0.292 54.351 54.000 0.098 0.000 0.910 66 D CB 1.252 42.094 40.800 0.069 0.000 1.097 66 D HN 0.673 nan 8.370 nan 0.000 0.522 67 T N -0.802 113.822 114.554 0.116 0.000 3.113 67 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 67 T C 1.763 176.496 174.700 0.055 0.000 1.143 67 T CA 0.674 62.852 62.100 0.131 0.000 1.090 67 T CB 0.098 69.050 68.868 0.139 0.000 0.922 67 T HN 0.093 nan 8.240 nan 0.000 0.521 68 S N 1.428 117.149 115.700 0.035 0.000 2.356 68 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 68 S C 1.798 176.386 174.600 -0.019 0.000 1.032 68 S CA 1.217 59.423 58.200 0.010 0.000 1.005 68 S CB -0.220 62.988 63.200 0.014 0.000 0.867 68 S HN 0.492 nan 8.310 nan 0.000 0.449 69 K N 0.856 121.239 120.400 -0.028 0.000 2.397 69 K HA 0.251 4.571 4.320 -0.000 0.000 0.202 69 K C -0.384 176.124 176.600 -0.153 0.000 1.022 69 K CA -0.000 56.250 56.287 -0.061 0.000 1.141 69 K CB 0.043 32.526 32.500 -0.029 0.000 0.857 69 K HN 0.094 nan 8.250 nan 0.000 0.514 70 K N 0.461 120.727 120.400 -0.224 0.000 3.730 70 K HA -0.202 4.118 4.320 -0.000 0.000 0.276 70 K C -1.023 175.148 176.600 -0.715 0.000 0.904 70 K CA 0.828 56.704 56.287 -0.685 0.000 0.741 70 K CB -1.565 30.450 32.500 -0.808 0.000 1.542 70 K HN 0.226 nan 8.250 nan 0.000 0.446 71 S N -0.124 115.494 115.700 -0.136 0.000 2.543 71 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 71 S C -1.212 173.545 174.600 0.260 0.000 1.148 71 S CA -0.306 57.943 58.200 0.083 0.000 0.914 71 S CB 2.208 65.426 63.200 0.030 0.000 1.096 71 S HN 0.281 nan 8.310 nan 0.000 0.471 72 S N 2.459 118.358 115.700 0.331 0.000 2.568 72 S HA 0.843 5.313 4.470 -0.000 0.000 0.302 72 S C -0.904 173.927 174.600 0.386 0.000 1.082 72 S CA -0.356 58.067 58.200 0.372 0.000 1.009 72 S CB 1.725 65.220 63.200 0.491 0.000 1.069 72 S HN 0.699 nan 8.310 nan 0.000 0.500 73 S N 2.796 118.663 115.700 0.278 0.000 2.500 73 S HA 0.565 5.035 4.470 -0.000 0.000 0.301 73 S C -1.449 173.092 174.600 -0.100 0.000 1.092 73 S CA -0.661 57.628 58.200 0.148 0.000 1.030 73 S CB 1.230 64.465 63.200 0.058 0.000 1.031 73 S HN 0.691 nan 8.310 nan 0.000 0.483 74 L N 4.616 125.594 121.223 -0.409 0.000 2.280 74 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 74 L C -1.431 175.162 176.870 -0.462 0.000 1.023 74 L CA -0.719 53.648 54.840 -0.789 0.000 0.819 74 L CB 1.097 42.102 42.059 -1.757 0.000 1.212 74 L HN 0.578 nan 8.230 nan 0.000 0.420 75 L N 6.995 128.022 121.223 -0.326 0.000 2.280 75 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 75 L C -0.701 176.039 176.870 -0.218 0.000 1.023 75 L CA -0.107 54.598 54.840 -0.225 0.000 0.819 75 L CB 1.419 43.394 42.059 -0.141 0.000 1.212 75 L HN 0.579 nan 8.230 nan 0.000 0.420 76 I N 3.675 124.111 120.570 -0.224 0.000 2.378 76 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 76 I C 0.760 176.803 176.117 -0.123 0.000 0.992 76 I CA 0.384 61.578 61.300 -0.178 0.000 1.154 76 I CB 2.007 39.875 38.000 -0.222 0.000 1.315 76 I HN 0.769 nan 8.210 nan 0.000 0.448 77 T N 4.701 119.205 114.554 -0.084 0.000 3.004 77 T HA 0.365 4.715 4.350 -0.000 0.000 0.243 77 T C 0.702 175.371 174.700 -0.051 0.000 1.020 77 T CA 0.718 62.780 62.100 -0.063 0.000 1.145 77 T CB 0.059 68.899 68.868 -0.046 0.000 0.876 77 T HN 0.645 nan 8.240 nan 0.000 0.449 78 A N 2.334 125.129 122.820 -0.042 0.000 2.937 78 A HA 0.589 4.909 4.320 -0.000 0.000 0.338 78 A C 0.337 177.900 177.584 -0.035 0.000 1.273 78 A CA -0.562 51.455 52.037 -0.034 0.000 0.937 78 A CB -0.204 18.780 19.000 -0.025 0.000 1.133 78 A HN 0.489 nan 8.150 nan 0.000 0.491 79 S N 1.517 117.192 115.700 -0.041 0.000 2.481 79 S HA 0.357 4.827 4.470 -0.000 0.000 0.282 79 S C 0.286 174.869 174.600 -0.028 0.000 1.243 79 S CA -0.345 57.831 58.200 -0.040 0.000 1.078 79 S CB 0.481 63.651 63.200 -0.050 0.000 0.916 79 S HN 0.645 nan 8.310 nan 0.000 0.495 80 R N 1.901 122.390 120.500 -0.019 0.000 2.583 80 R HA 0.561 4.901 4.340 -0.000 0.000 0.268 80 R C 1.686 177.979 176.300 -0.011 0.000 1.101 80 R CA 0.020 56.111 56.100 -0.015 0.000 1.180 80 R CB 0.171 30.466 30.300 -0.009 0.000 1.128 80 R HN 0.751 nan 8.270 nan 0.000 0.568 81 A N 1.280 124.090 122.820 -0.018 0.000 1.908 81 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 81 A C 1.859 179.445 177.584 0.003 0.000 1.181 81 A CA 1.986 54.014 52.037 -0.016 0.000 0.627 81 A CB -0.888 18.092 19.000 -0.033 0.000 0.818 81 A HN 0.757 nan 8.150 nan 0.000 0.445 82 A N -0.668 122.155 122.820 0.006 0.000 2.258 82 A HA 0.036 4.356 4.320 -0.000 0.000 0.206 82 A C 1.091 178.701 177.584 0.043 0.000 1.222 82 A CA 1.025 53.073 52.037 0.018 0.000 0.822 82 A CB -0.410 18.598 19.000 0.012 0.000 0.804 82 A HN 0.431 nan 8.150 nan 0.000 0.483 83 D N -0.266 120.168 120.400 0.057 0.000 2.340 83 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 83 D C 0.080 176.488 176.300 0.179 0.000 1.039 83 D CA 0.521 54.593 54.000 0.120 0.000 0.866 83 D CB 0.039 40.883 40.800 0.074 0.000 0.913 83 D HN 0.208 nan 8.370 nan 0.000 0.523 84 T N 1.462 116.078 114.554 0.103 0.000 2.817 84 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 84 T C 0.220 174.965 174.700 0.076 0.000 0.958 84 T CA 0.064 62.224 62.100 0.099 0.000 1.157 84 T CB 0.891 69.790 68.868 0.052 0.000 0.898 84 T HN 0.147 nan 8.240 nan 0.000 0.536 85 A N 3.133 126.005 122.820 0.087 0.000 2.490 85 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 85 A C -0.559 176.973 177.584 -0.086 0.000 1.047 85 A CA -0.934 51.058 52.037 -0.075 0.000 0.632 85 A CB 0.622 19.436 19.000 -0.310 0.000 1.323 85 A HN 0.556 nan 8.150 nan 0.000 0.448 86 S N -0.174 115.395 115.700 -0.219 0.000 2.537 86 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 86 S C -1.391 172.847 174.600 -0.605 0.000 1.272 86 S CA 0.189 58.180 58.200 -0.347 0.000 1.050 86 S CB 0.137 63.130 63.200 -0.345 0.000 0.961 86 S HN 0.404 nan 8.310 nan 0.000 0.496 87 Y N 1.938 121.965 120.300 -0.454 0.000 2.331 87 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 87 Y C -0.471 175.255 175.900 -0.289 0.000 0.960 87 Y CA -0.654 57.353 58.100 -0.156 0.000 1.130 87 Y CB 0.880 39.434 38.460 0.156 0.000 1.164 87 Y HN 0.554 nan 8.280 nan 0.000 0.458 88 F N 2.226 122.372 119.950 0.327 0.000 2.561 88 F HA 0.678 5.205 4.527 0.000 0.000 0.321 88 F C -0.258 175.505 175.800 -0.062 0.000 1.065 88 F CA -1.135 56.959 58.000 0.157 0.000 0.934 88 F CB 1.658 40.807 39.000 0.248 0.000 1.215 88 F HN 0.511 nan 8.300 nan 0.000 0.471 89 c N 1.320 119.850 118.600 -0.117 0.000 2.547 89 c HA 0.976 5.546 4.570 -0.000 0.000 0.313 89 c C -0.680 173.278 174.090 -0.219 0.000 1.191 89 c CA -0.544 55.510 56.329 -0.458 0.000 1.474 89 c CB 0.332 42.026 42.510 -1.361 0.000 2.081 89 c HN 1.074 nan 8.230 nan 0.000 0.476 90 A N 3.418 126.079 122.820 -0.265 0.000 2.365 90 A HA 1.003 5.323 4.320 -0.000 0.000 0.318 90 A C -0.095 177.422 177.584 -0.112 0.000 1.091 90 A CA -0.156 51.631 52.037 -0.417 0.000 0.763 90 A CB 1.476 19.838 19.000 -1.064 0.000 1.248 90 A HN 1.747 nan 8.150 nan 0.000 0.442 91 T N -0.533 114.031 114.554 0.017 0.000 2.952 91 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 91 T C -1.291 173.369 174.700 -0.067 0.000 1.064 91 T CA -0.768 61.344 62.100 0.020 0.000 1.008 91 T CB 1.406 70.126 68.868 -0.247 0.000 1.078 91 T HN 0.695 nan 8.240 nan 0.000 0.459 92 D N 0.690 120.902 120.400 -0.315 0.000 2.175 92 D HA 0.463 5.103 4.640 -0.000 0.000 0.248 92 D C 0.321 176.489 176.300 -0.220 0.000 1.047 92 D CA -0.552 53.178 54.000 -0.450 0.000 0.883 92 D CB 1.197 41.536 40.800 -0.768 0.000 1.180 92 D HN 0.681 nan 8.370 nan 0.000 0.438 93 T N -0.651 113.809 114.554 -0.156 0.000 2.856 93 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 93 T C 0.317 174.972 174.700 -0.075 0.000 0.980 93 T CA -0.784 61.268 62.100 -0.081 0.000 1.091 93 T CB 0.910 69.750 68.868 -0.046 0.000 0.936 93 T HN 0.448 nan 8.240 nan 0.000 0.503 94 T N 2.773 117.301 114.554 -0.043 0.000 2.919 94 T HA 0.288 4.638 4.350 -0.000 0.000 0.302 94 T C 0.830 175.511 174.700 -0.032 0.000 1.031 94 T CA 0.488 62.568 62.100 -0.033 0.000 1.127 94 T CB -0.577 68.284 68.868 -0.012 0.000 0.952 94 T HN 1.127 nan 8.240 nan 0.000 0.540 95 S N 1.655 117.333 115.700 -0.036 0.000 3.586 95 S HA -0.120 4.350 4.470 -0.000 0.000 0.309 95 S C 0.600 175.164 174.600 -0.060 0.000 1.195 95 S CA 0.849 59.025 58.200 -0.040 0.000 0.895 95 S CB -1.704 61.480 63.200 -0.026 0.000 0.983 95 S HN 1.288 nan 8.310 nan 0.000 0.563 96 G N 0.545 109.296 108.800 -0.082 0.000 3.211 96 G HA2 0.728 4.688 3.960 -0.000 0.000 0.167 96 G HA3 0.728 4.688 3.960 -0.000 0.000 0.167 96 G C 0.096 174.892 174.900 -0.174 0.000 1.212 96 G CA 0.244 45.280 45.100 -0.107 0.000 0.928 96 G HN 0.627 nan 8.290 nan 0.000 0.607 97 T N -2.262 112.175 114.554 -0.195 0.000 2.833 97 T HA 0.275 4.625 4.350 -0.000 0.000 0.292 97 T C 0.793 175.328 174.700 -0.275 0.000 1.031 97 T CA -0.129 61.784 62.100 -0.312 0.000 0.937 97 T CB 0.482 69.222 68.868 -0.214 0.000 1.256 97 T HN 0.254 nan 8.240 nan 0.000 0.551 98 Y N 0.604 120.850 120.300 -0.089 0.000 2.561 98 Y HA 0.170 4.720 4.550 -0.000 0.000 0.291 98 Y C 1.385 177.173 175.900 -0.186 0.000 1.141 98 Y CA -0.468 57.559 58.100 -0.121 0.000 1.303 98 Y CB -0.917 37.508 38.460 -0.058 0.000 1.015 98 Y HN 0.589 nan 8.280 nan 0.000 0.547 99 K N 0.085 120.470 120.400 -0.026 0.000 2.448 99 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 99 K C -1.368 175.138 176.600 -0.157 0.000 1.009 99 K CA -0.023 56.246 56.287 -0.029 0.000 0.995 99 K CB 0.093 32.585 32.500 -0.014 0.000 0.917 99 K HN 0.024 nan 8.250 nan 0.000 0.481 100 Y N 2.741 123.018 120.300 -0.038 0.000 2.320 100 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 100 Y C 0.051 175.856 175.900 -0.158 0.000 1.055 100 Y CA -0.884 57.138 58.100 -0.129 0.000 1.143 100 Y CB 0.932 39.275 38.460 -0.195 0.000 1.193 100 Y HN 0.481 nan 8.280 nan 0.000 0.477 101 I N 1.273 121.832 120.570 -0.018 0.000 2.441 101 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 101 I C -1.091 174.974 176.117 -0.088 0.000 0.994 101 I CA -0.786 60.508 61.300 -0.010 0.000 1.144 101 I CB 1.047 39.061 38.000 0.023 0.000 1.314 101 I HN 0.267 nan 8.210 nan 0.000 0.445 102 F N 3.463 123.405 119.950 -0.014 0.000 2.420 102 F HA 0.564 5.091 4.527 -0.000 0.000 0.352 102 F C 1.357 177.151 175.800 -0.010 0.000 1.108 102 F CA 0.070 58.041 58.000 -0.048 0.000 1.162 102 F CB 1.256 40.153 39.000 -0.172 0.000 1.118 102 F HN 0.704 nan 8.300 nan 0.000 0.510 103 G N 1.849 110.751 108.800 0.168 0.000 2.667 103 G HA2 0.205 4.165 3.960 -0.000 0.000 0.250 103 G HA3 0.205 4.165 3.960 -0.000 0.000 0.250 103 G C -0.111 174.917 174.900 0.215 0.000 1.212 103 G CA -0.516 44.678 45.100 0.158 0.000 0.874 103 G HN 0.556 nan 8.290 nan 0.000 0.561 104 T N -0.945 113.714 114.554 0.176 0.000 2.918 104 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 104 T C 0.835 175.685 174.700 0.251 0.000 1.045 104 T CA 0.459 62.680 62.100 0.203 0.000 1.114 104 T CB 0.293 69.242 68.868 0.136 0.000 0.965 104 T HN 0.784 nan 8.240 nan 0.000 0.540 105 G N 1.734 110.718 108.800 0.308 0.000 2.552 105 G HA2 0.637 4.597 3.960 -0.000 0.000 0.324 105 G HA3 0.637 4.597 3.960 -0.000 0.000 0.324 105 G C -0.579 174.348 174.900 0.046 0.000 1.217 105 G CA -0.695 44.508 45.100 0.171 0.000 0.989 105 G HN 0.919 nan 8.290 nan 0.000 0.490 106 T N -1.825 112.712 114.554 -0.030 0.000 2.824 106 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 106 T C -0.221 174.479 174.700 0.000 0.000 0.993 106 T CA -0.832 61.286 62.100 0.029 0.000 0.967 106 T CB 2.088 71.013 68.868 0.096 0.000 0.960 106 T HN 0.492 nan 8.240 nan 0.000 0.441 107 R N 2.355 122.866 120.500 0.017 0.000 2.267 107 R HA 0.474 4.814 4.340 -0.000 0.000 0.319 107 R C -1.155 175.188 176.300 0.071 0.000 1.067 107 R CA -0.726 55.394 56.100 0.033 0.000 0.936 107 R CB 0.512 30.831 30.300 0.032 0.000 1.006 107 R HN 0.662 nan 8.270 nan 0.000 0.452 108 L N 4.581 125.876 121.223 0.119 0.000 2.322 108 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 108 L C -1.057 175.863 176.870 0.083 0.000 1.014 108 L CA -0.186 54.714 54.840 0.100 0.000 0.815 108 L CB 1.440 43.573 42.059 0.123 0.000 1.247 108 L HN 0.484 nan 8.230 nan 0.000 0.421 109 K N 5.046 125.475 120.400 0.048 0.000 2.358 109 K HA 0.539 4.859 4.320 -0.000 0.000 0.260 109 K C -1.439 175.174 176.600 0.022 0.000 0.956 109 K CA -0.785 55.526 56.287 0.039 0.000 0.834 109 K CB 2.195 34.716 32.500 0.035 0.000 1.102 109 K HN 0.410 nan 8.250 nan 0.000 0.431 110 V N 5.374 125.299 119.914 0.018 0.000 2.328 110 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 110 V C -0.124 175.964 176.094 -0.010 0.000 1.021 110 V CA -0.882 61.418 62.300 -0.000 0.000 0.838 110 V CB 0.473 32.295 31.823 -0.001 0.000 0.999 110 V HN 0.570 nan 8.190 nan 0.000 0.447 111 L N 7.889 129.102 121.223 -0.017 0.000 2.325 111 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 111 L C -2.005 174.835 176.870 -0.050 0.000 1.054 111 L CA -1.723 53.099 54.840 -0.031 0.000 0.804 111 L CB 1.290 43.337 42.059 -0.019 0.000 1.200 111 L HN 0.379 nan 8.230 nan 0.000 0.436 112 P HA 0.132 nan 4.420 nan 0.000 0.276 112 P C -1.279 175.966 177.300 -0.092 0.000 1.261 112 P CA -0.634 62.410 63.100 -0.094 0.000 0.800 112 P CB 0.605 32.222 31.700 -0.139 0.000 1.066 113 N N 0.416 119.061 118.700 -0.090 0.000 2.500 113 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 113 N C -0.289 175.159 175.510 -0.102 0.000 1.022 113 N CA -0.401 52.603 53.050 -0.078 0.000 0.935 113 N CB -0.045 38.409 38.487 -0.054 0.000 1.147 113 N HN 0.248 nan 8.380 nan 0.000 0.512 114 I N 2.656 123.159 120.570 -0.111 0.000 2.372 114 I HA 0.004 4.174 4.170 -0.000 0.000 0.298 114 I C 1.314 177.394 176.117 -0.062 0.000 1.137 114 I CA 0.335 61.561 61.300 -0.123 0.000 1.314 114 I CB 0.726 38.639 38.000 -0.145 0.000 1.444 114 I HN 0.616 nan 8.210 nan 0.000 0.541 115 Q N 4.847 124.621 119.800 -0.045 0.000 2.137 115 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 115 Q C 0.078 176.085 176.000 0.012 0.000 0.960 115 Q CA 1.497 57.294 55.803 -0.011 0.000 0.847 115 Q CB 0.354 29.090 28.738 -0.003 0.000 0.915 115 Q HN 0.519 nan 8.270 nan 0.000 0.448 116 N N 1.635 120.354 118.700 0.032 0.000 2.800 116 N HA 0.308 5.048 4.740 -0.000 0.000 0.240 116 N C -2.680 172.868 175.510 0.063 0.000 1.096 116 N CA -1.180 51.904 53.050 0.056 0.000 0.877 116 N CB 1.326 39.863 38.487 0.084 0.000 1.138 116 N HN 0.116 nan 8.380 nan 0.000 0.509 117 P HA 0.264 nan 4.420 nan 0.000 0.280 117 P C -0.527 176.807 177.300 0.057 0.000 1.244 117 P CA -0.149 62.973 63.100 0.036 0.000 0.784 117 P CB 1.058 32.776 31.700 0.030 0.000 0.913 118 D N 2.584 123.024 120.400 0.067 0.000 2.621 118 D HA 0.276 4.916 4.640 -0.000 0.000 0.274 118 D C -2.669 173.678 176.300 0.079 0.000 1.215 118 D CA -2.231 51.815 54.000 0.076 0.000 0.810 118 D CB 0.203 41.055 40.800 0.086 0.000 1.248 118 D HN 0.056 nan 8.370 nan 0.000 0.517 119 P HA 0.481 nan 4.420 nan 0.000 0.271 119 P C -1.007 176.322 177.300 0.049 0.000 1.216 119 P CA -0.243 62.917 63.100 0.100 0.000 0.771 119 P CB 1.480 33.287 31.700 0.178 0.000 0.864 120 A N 2.412 125.227 122.820 -0.008 0.000 2.612 120 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 120 A C -1.530 175.841 177.584 -0.356 0.000 1.075 120 A CA -0.549 51.291 52.037 -0.328 0.000 0.680 120 A CB 1.243 19.876 19.000 -0.612 0.000 1.279 120 A HN 0.256 nan 8.150 nan 0.000 0.411 121 V N 1.573 121.058 119.914 -0.715 0.000 2.407 121 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 121 V C -1.403 174.383 176.094 -0.513 0.000 1.018 121 V CA -0.308 61.718 62.300 -0.458 0.000 0.842 121 V CB 0.733 32.320 31.823 -0.393 0.000 0.996 121 V HN 0.725 nan 8.190 nan 0.000 0.426 122 Y N 2.211 122.532 120.300 0.034 0.000 2.446 122 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 122 Y C 0.318 176.267 175.900 0.083 0.000 1.055 122 Y CA -0.660 57.470 58.100 0.050 0.000 1.101 122 Y CB 1.567 40.060 38.460 0.054 0.000 1.221 122 Y HN 0.530 nan 8.280 nan 0.000 0.460 123 Q N 2.353 122.282 119.800 0.216 0.000 2.257 123 Q HA 0.570 4.910 4.340 -0.000 0.000 0.255 123 Q C -1.900 174.168 176.000 0.114 0.000 0.920 123 Q CA -0.736 55.145 55.803 0.132 0.000 0.927 123 Q CB 0.852 29.609 28.738 0.032 0.000 1.229 123 Q HN 0.644 nan 8.270 nan 0.000 0.433 124 L N 4.416 125.707 121.223 0.113 0.000 2.365 124 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 124 L C -0.519 176.391 176.870 0.067 0.000 1.000 124 L CA -0.483 54.407 54.840 0.084 0.000 0.819 124 L CB 1.708 43.824 42.059 0.094 0.000 1.284 124 L HN 0.605 nan 8.230 nan 0.000 0.418 125 R N 0.114 120.638 120.500 0.041 0.000 2.664 125 R HA 0.603 4.943 4.340 -0.000 0.000 0.286 125 R C -1.096 175.218 176.300 0.023 0.000 0.967 125 R CA -0.857 55.263 56.100 0.033 0.000 0.933 125 R CB 1.796 32.107 30.300 0.019 0.000 1.146 125 R HN 0.456 nan 8.270 nan 0.000 0.468 126 D N 0.555 120.968 120.400 0.022 0.000 2.362 126 D HA 0.157 4.797 4.640 -0.000 0.000 0.242 126 D C -1.016 175.288 176.300 0.007 0.000 1.132 126 D CA 0.353 54.358 54.000 0.010 0.000 0.907 126 D CB 1.180 41.984 40.800 0.007 0.000 1.195 126 D HN 0.516 nan 8.370 nan 0.000 0.429 127 S N 1.503 117.203 115.700 0.001 0.000 2.572 127 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 127 S C -0.783 173.815 174.600 -0.003 0.000 1.150 127 S CA -0.901 57.299 58.200 0.001 0.000 0.944 127 S CB 0.967 64.168 63.200 0.001 0.000 1.071 127 S HN 0.420 nan 8.310 nan 0.000 0.479 128 K N 2.085 122.484 120.400 -0.002 0.000 2.117 128 K HA 0.759 5.079 4.320 -0.000 0.000 0.240 128 K C 0.016 176.617 176.600 0.002 0.000 1.031 128 K CA 0.275 56.563 56.287 0.001 0.000 0.909 128 K CB 0.659 33.159 32.500 0.001 0.000 1.097 128 K HN 0.868 nan 8.250 nan 0.000 0.492 129 S N -0.669 115.034 115.700 0.005 0.000 3.769 129 S HA -0.160 4.310 4.470 -0.000 0.000 0.656 129 S C 0.649 175.255 174.600 0.011 0.000 1.960 129 S CA 0.261 58.466 58.200 0.008 0.000 2.104 129 S CB -1.205 61.998 63.200 0.005 0.000 0.328 129 S HN 0.728 nan 8.310 nan 0.000 1.640 130 S N 0.821 116.531 115.700 0.016 0.000 2.404 130 S HA 0.086 4.556 4.470 -0.000 0.000 0.223 130 S C 0.306 174.918 174.600 0.021 0.000 1.040 130 S CA 1.213 59.425 58.200 0.018 0.000 0.957 130 S CB -0.304 62.910 63.200 0.023 0.000 0.826 130 S HN 0.834 nan 8.310 nan 0.000 0.491 131 D N 1.473 121.889 120.400 0.026 0.000 2.217 131 D HA 0.511 5.151 4.640 -0.000 0.000 0.248 131 D C -0.528 175.800 176.300 0.048 0.000 1.008 131 D CA -0.833 53.186 54.000 0.032 0.000 0.914 131 D CB 0.595 41.412 40.800 0.029 0.000 1.182 131 D HN 0.229 nan 8.370 nan 0.000 0.451 132 K N -0.745 119.689 120.400 0.057 0.000 2.814 132 K HA 0.426 4.746 4.320 -0.000 0.000 0.205 132 K C -0.878 175.791 176.600 0.114 0.000 1.093 132 K CA -0.756 55.582 56.287 0.085 0.000 1.035 132 K CB 0.732 33.275 32.500 0.073 0.000 1.220 132 K HN 0.404 nan 8.250 nan 0.000 0.576 133 S N 0.559 116.347 115.700 0.148 0.000 2.603 133 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 133 S C 0.602 175.357 174.600 0.259 0.000 1.317 133 S CA -0.635 57.664 58.200 0.164 0.000 1.012 133 S CB 1.244 64.525 63.200 0.136 0.000 0.926 133 S HN 0.579 nan 8.310 nan 0.000 0.539 134 V N -1.672 118.384 119.914 0.237 0.000 2.769 134 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 134 V C -0.185 176.093 176.094 0.306 0.000 1.058 134 V CA -1.052 61.442 62.300 0.324 0.000 0.952 134 V CB 0.595 32.570 31.823 0.252 0.000 1.019 134 V HN 1.080 nan 8.190 nan 0.000 0.445 135 c N 4.113 122.939 118.600 0.375 0.000 2.366 135 c HA 0.810 5.380 4.570 -0.000 0.000 0.345 135 c C -0.159 174.182 174.090 0.418 0.000 1.209 135 c CA -0.444 56.091 56.329 0.343 0.000 2.050 135 c CB 0.765 43.469 42.510 0.322 0.000 2.359 135 c HN 0.954 nan 8.230 nan 0.000 0.527 136 L N 3.217 124.681 121.223 0.401 0.000 2.415 136 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 136 L C -0.982 176.132 176.870 0.406 0.000 0.984 136 L CA -0.123 54.966 54.840 0.415 0.000 0.853 136 L CB 0.453 42.717 42.059 0.340 0.000 1.215 136 L HN 0.624 nan 8.230 nan 0.000 0.419 137 F N 4.544 124.598 119.950 0.174 0.000 2.421 137 F HA 0.677 5.204 4.527 -0.000 0.000 0.358 137 F C 0.139 176.085 175.800 0.243 0.000 1.115 137 F CA 0.072 58.013 58.000 -0.098 0.000 1.160 137 F CB 0.827 39.365 39.000 -0.770 0.000 1.123 137 F HN 0.575 nan 8.300 nan 0.000 0.508 138 T N 3.688 118.273 114.554 0.053 0.000 2.816 138 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 138 T C -1.043 173.642 174.700 -0.024 0.000 1.230 138 T CA -0.413 61.719 62.100 0.053 0.000 1.007 138 T CB 1.056 70.020 68.868 0.160 0.000 1.289 138 T HN 0.509 nan 8.240 nan 0.000 0.508 139 D N 0.292 120.591 120.400 -0.168 0.000 2.945 139 D HA -0.133 4.507 4.640 -0.000 0.000 0.225 139 D C -0.303 175.914 176.300 -0.139 0.000 1.158 139 D CA 1.461 55.391 54.000 -0.117 0.000 0.805 139 D CB -1.953 38.891 40.800 0.074 0.000 1.098 139 D HN 0.479 nan 8.370 nan 0.000 0.426 140 F N -0.151 119.615 119.950 -0.308 0.000 2.399 140 F HA 0.477 5.004 4.527 -0.000 0.000 0.328 140 F C 0.897 176.598 175.800 -0.165 0.000 1.084 140 F CA -1.487 56.353 58.000 -0.267 0.000 1.053 140 F CB 0.742 39.453 39.000 -0.482 0.000 1.209 140 F HN -0.163 nan 8.300 nan 0.000 0.502 141 D N 0.640 121.068 120.400 0.047 0.000 2.368 141 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 141 D C 0.483 176.800 176.300 0.027 0.000 1.169 141 D CA -0.360 53.633 54.000 -0.012 0.000 0.906 141 D CB 1.443 42.260 40.800 0.028 0.000 1.187 141 D HN 0.621 nan 8.370 nan 0.000 0.435 142 S N -0.138 115.545 115.700 -0.028 0.000 2.595 142 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 142 S C 1.302 175.937 174.600 0.059 0.000 0.974 142 S CA 0.472 58.668 58.200 -0.006 0.000 0.942 142 S CB -0.229 62.946 63.200 -0.042 0.000 0.766 142 S HN 0.423 nan 8.310 nan 0.000 0.536 143 Q N 0.335 120.183 119.800 0.081 0.000 2.280 143 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 143 Q C -0.425 175.640 176.000 0.109 0.000 0.890 143 Q CA 0.205 56.055 55.803 0.079 0.000 0.947 143 Q CB 0.661 29.433 28.738 0.057 0.000 1.081 143 Q HN 0.244 nan 8.270 nan 0.000 0.502 144 T N 1.213 115.874 114.554 0.177 0.000 2.743 144 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 144 T C -0.346 174.445 174.700 0.151 0.000 0.972 144 T CA -0.668 61.533 62.100 0.169 0.000 0.967 144 T CB 0.705 69.701 68.868 0.213 0.000 0.926 144 T HN 0.005 nan 8.240 nan 0.000 0.459 145 N N 1.911 120.667 118.700 0.093 0.000 2.499 145 N HA 0.380 5.120 4.740 -0.000 0.000 0.281 145 N C -0.677 174.871 175.510 0.064 0.000 1.098 145 N CA -0.399 52.703 53.050 0.086 0.000 0.979 145 N CB 1.077 39.605 38.487 0.068 0.000 1.121 145 N HN 0.311 nan 8.380 nan 0.000 0.466 146 V N 2.112 122.083 119.914 0.095 0.000 2.370 146 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 146 V C 0.127 176.291 176.094 0.117 0.000 1.029 146 V CA -0.418 61.951 62.300 0.116 0.000 0.870 146 V CB 0.959 32.896 31.823 0.189 0.000 0.984 146 V HN 0.642 nan 8.190 nan 0.000 0.451 147 S N 3.816 119.578 115.700 0.103 0.000 2.713 147 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 147 S C -0.211 174.426 174.600 0.061 0.000 1.161 147 S CA -0.769 57.473 58.200 0.071 0.000 0.999 147 S CB 1.350 64.576 63.200 0.045 0.000 1.039 147 S HN 0.683 nan 8.310 nan 0.000 0.548 148 Q N 1.503 121.320 119.800 0.028 0.000 2.471 148 Q HA 0.219 4.558 4.340 -0.000 0.000 0.223 148 Q C 0.406 176.381 176.000 -0.041 0.000 1.045 148 Q CA -0.088 55.712 55.803 -0.005 0.000 0.956 148 Q CB 0.520 29.254 28.738 -0.006 0.000 1.249 148 Q HN 0.860 nan 8.270 nan 0.000 0.549 149 S N 0.418 116.063 115.700 -0.091 0.000 2.576 149 S HA 0.158 4.627 4.470 -0.000 0.000 0.276 149 S C 0.860 175.397 174.600 -0.104 0.000 1.339 149 S CA -0.545 57.572 58.200 -0.137 0.000 1.039 149 S CB 1.136 64.195 63.200 -0.235 0.000 0.902 149 S HN 0.358 nan 8.310 nan 0.000 0.516 150 K N 1.531 121.876 120.400 -0.092 0.000 1.980 150 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 150 K C 0.156 176.706 176.600 -0.083 0.000 1.043 150 K CA 1.188 57.434 56.287 -0.068 0.000 0.938 150 K CB -0.624 31.847 32.500 -0.048 0.000 0.724 150 K HN 0.768 nan 8.250 nan 0.000 0.438 151 D N 0.374 120.712 120.400 -0.103 0.000 2.312 151 D HA 0.002 4.642 4.640 -0.000 0.000 0.252 151 D C 0.850 177.032 176.300 -0.196 0.000 1.150 151 D CA -0.016 53.909 54.000 -0.126 0.000 0.870 151 D CB 1.077 41.808 40.800 -0.114 0.000 1.153 151 D HN 0.079 nan 8.370 nan 0.000 0.457 152 S N 1.648 117.246 115.700 -0.170 0.000 2.507 152 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 152 S C 0.687 175.099 174.600 -0.313 0.000 0.988 152 S CA 0.497 58.584 58.200 -0.188 0.000 0.944 152 S CB 0.079 63.215 63.200 -0.105 0.000 0.762 152 S HN 0.422 nan 8.310 nan 0.000 0.526 153 D N 1.045 121.227 120.400 -0.362 0.000 2.395 153 D HA 0.335 4.974 4.640 -0.000 0.000 0.226 153 D C -0.527 175.275 176.300 -0.829 0.000 1.146 153 D CA -0.003 53.685 54.000 -0.520 0.000 0.830 153 D CB 0.718 41.352 40.800 -0.276 0.000 0.958 153 D HN 0.242 nan 8.370 nan 0.000 0.501 154 V N 0.585 119.973 119.914 -0.876 0.000 2.667 154 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 154 V C -0.728 174.683 176.094 -1.139 0.000 1.048 154 V CA -0.921 60.780 62.300 -0.999 0.000 0.928 154 V CB 1.449 32.889 31.823 -0.637 0.000 1.004 154 V HN 0.026 nan 8.190 nan 0.000 0.444 155 Y N 3.763 123.545 120.300 -0.863 0.000 2.350 155 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 155 Y C -0.173 175.192 175.900 -0.893 0.000 0.961 155 Y CA -0.691 56.811 58.100 -0.996 0.000 1.100 155 Y CB 1.840 39.364 38.460 -1.559 0.000 1.179 155 Y HN 0.399 nan 8.280 nan 0.000 0.454 156 I N 3.462 123.831 120.570 -0.334 0.000 2.468 156 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 156 I C -0.131 176.010 176.117 0.040 0.000 1.039 156 I CA -0.699 60.520 61.300 -0.135 0.000 1.074 156 I CB 2.090 40.012 38.000 -0.130 0.000 1.228 156 I HN 0.653 nan 8.210 nan 0.000 0.436 157 T N 0.542 115.209 114.554 0.188 0.000 2.788 157 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 157 T C -0.052 174.782 174.700 0.222 0.000 1.007 157 T CA -0.707 61.530 62.100 0.228 0.000 1.005 157 T CB 1.415 70.463 68.868 0.299 0.000 1.012 157 T HN 0.368 nan 8.240 nan 0.000 0.530 158 D N 0.329 120.841 120.400 0.187 0.000 2.358 158 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 158 D C 0.203 176.631 176.300 0.214 0.000 1.163 158 D CA -0.556 53.552 54.000 0.180 0.000 0.945 158 D CB 0.761 41.641 40.800 0.134 0.000 1.152 158 D HN 0.700 nan 8.370 nan 0.000 0.451 159 K N -0.296 120.240 120.400 0.227 0.000 2.326 159 K HA 0.393 4.712 4.320 -0.000 0.000 0.275 159 K C -0.607 176.080 176.600 0.144 0.000 1.018 159 K CA -0.243 56.199 56.287 0.257 0.000 0.962 159 K CB 0.567 33.281 32.500 0.356 0.000 0.953 159 K HN 0.183 nan 8.250 nan 0.000 0.475 160 T N 0.820 115.432 114.554 0.097 0.000 2.896 160 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 160 T C -0.657 174.022 174.700 -0.035 0.000 1.108 160 T CA -1.014 61.108 62.100 0.037 0.000 1.004 160 T CB 1.645 70.546 68.868 0.054 0.000 1.159 160 T HN 0.388 nan 8.240 nan 0.000 0.499 161 V N 2.295 122.180 119.914 -0.049 0.000 2.439 161 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 161 V C -0.590 175.463 176.094 -0.069 0.000 1.039 161 V CA -0.789 61.455 62.300 -0.094 0.000 0.913 161 V CB 0.781 32.548 31.823 -0.093 0.000 0.983 161 V HN 0.624 nan 8.190 nan 0.000 0.460 162 L N 3.874 125.043 121.223 -0.091 0.000 2.307 162 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 162 L C -0.239 176.588 176.870 -0.072 0.000 1.023 162 L CA -0.036 54.772 54.840 -0.054 0.000 0.810 162 L CB 1.390 43.434 42.059 -0.024 0.000 1.231 162 L HN 0.566 nan 8.230 nan 0.000 0.423 163 D N 3.570 123.947 120.400 -0.038 0.000 2.392 163 D HA 0.371 5.011 4.640 -0.000 0.000 0.228 163 D C -0.687 175.622 176.300 0.014 0.000 1.074 163 D CA -0.216 53.766 54.000 -0.032 0.000 0.838 163 D CB 0.935 41.717 40.800 -0.030 0.000 1.067 163 D HN 0.349 nan 8.370 nan 0.000 0.511 164 M N 4.224 123.858 119.600 0.058 0.000 2.435 164 M HA 0.258 4.738 4.480 -0.000 0.000 0.344 164 M C 1.296 177.637 176.300 0.069 0.000 1.329 164 M CA -0.311 55.042 55.300 0.089 0.000 1.320 164 M CB 0.904 33.608 32.600 0.174 0.000 1.309 164 M HN 0.217 nan 8.290 nan 0.000 0.451 165 R N 0.192 120.714 120.500 0.037 0.000 2.092 165 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 165 R C 2.232 178.548 176.300 0.027 0.000 1.119 165 R CA 1.844 57.959 56.100 0.026 0.000 0.970 165 R CB -0.223 30.085 30.300 0.014 0.000 0.864 165 R HN 0.694 nan 8.270 nan 0.000 0.440 166 S N -0.049 115.667 115.700 0.025 0.000 2.442 166 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 166 S C 1.774 176.386 174.600 0.020 0.000 1.007 166 S CA 1.113 59.323 58.200 0.017 0.000 0.965 166 S CB -0.004 63.202 63.200 0.009 0.000 0.773 166 S HN 0.242 nan 8.310 nan 0.000 0.504 167 M N 0.833 120.456 119.600 0.039 0.000 2.313 167 M HA 0.199 4.679 4.480 -0.000 0.000 0.273 167 M C -0.318 176.031 176.300 0.081 0.000 1.049 167 M CA 0.048 55.374 55.300 0.042 0.000 1.004 167 M CB 0.416 33.028 32.600 0.020 0.000 1.461 167 M HN 0.124 nan 8.290 nan 0.000 0.514 168 D N 1.842 122.290 120.400 0.080 0.000 2.803 168 D HA -0.236 4.404 4.640 -0.000 0.000 0.233 168 D C -1.431 174.958 176.300 0.149 0.000 1.182 168 D CA 0.844 54.891 54.000 0.079 0.000 0.726 168 D CB -0.590 40.239 40.800 0.048 0.000 0.987 168 D HN 0.278 nan 8.370 nan 0.000 0.412 169 F N 1.362 121.295 119.950 -0.028 0.000 2.573 169 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 169 F C -0.970 174.804 175.800 -0.044 0.000 1.148 169 F CA -0.765 57.214 58.000 -0.035 0.000 0.940 169 F CB 1.197 40.176 39.000 -0.035 0.000 1.214 169 F HN -0.192 nan 8.300 nan 0.000 0.448 170 K N 3.620 123.530 120.400 -0.817 0.000 2.203 170 K HA 0.711 5.031 4.320 -0.000 0.000 0.251 170 K C -1.114 174.893 176.600 -0.988 0.000 0.944 170 K CA -0.967 54.922 56.287 -0.664 0.000 0.829 170 K CB 2.101 34.377 32.500 -0.372 0.000 1.125 170 K HN 0.655 nan 8.250 nan 0.000 0.430 171 S N 1.636 116.996 115.700 -0.566 0.000 2.540 171 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 171 S C -0.895 173.488 174.600 -0.361 0.000 1.123 171 S CA -1.069 56.865 58.200 -0.444 0.000 0.907 171 S CB 1.163 64.250 63.200 -0.188 0.000 1.081 171 S HN 0.484 nan 8.310 nan 0.000 0.476 172 N N 1.904 120.287 118.700 -0.529 0.000 2.513 172 N HA 0.611 5.351 4.740 -0.000 0.000 0.274 172 N C -0.508 174.628 175.510 -0.623 0.000 1.189 172 N CA -0.081 52.555 53.050 -0.690 0.000 0.975 172 N CB 1.529 39.253 38.487 -1.272 0.000 1.157 172 N HN 0.932 nan 8.380 nan 0.000 0.465 173 S N -1.114 114.438 115.700 -0.246 0.000 2.537 173 S HA 0.831 5.301 4.470 -0.000 0.000 0.271 173 S C -1.337 173.448 174.600 0.308 0.000 1.148 173 S CA -1.019 57.236 58.200 0.093 0.000 0.868 173 S CB 1.708 64.954 63.200 0.077 0.000 1.115 173 S HN 0.693 nan 8.310 nan 0.000 0.461 174 A N 1.489 124.563 122.820 0.423 0.000 2.475 174 A HA 0.856 5.176 4.320 -0.000 0.000 0.301 174 A C -1.161 176.738 177.584 0.526 0.000 1.059 174 A CA -0.860 51.442 52.037 0.442 0.000 0.710 174 A CB 1.730 21.017 19.000 0.479 0.000 1.288 174 A HN 1.172 nan 8.150 nan 0.000 0.408 175 V N 0.822 121.034 119.914 0.497 0.000 2.513 175 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 175 V C 0.334 176.719 176.094 0.484 0.000 1.035 175 V CA -0.128 62.478 62.300 0.511 0.000 0.889 175 V CB 1.500 33.589 31.823 0.442 0.000 0.988 175 V HN 1.381 nan 8.190 nan 0.000 0.440 176 A N 4.924 127.983 122.820 0.398 0.000 2.343 176 A HA 0.912 5.232 4.320 -0.000 0.000 0.316 176 A C -1.249 176.546 177.584 0.351 0.000 1.104 176 A CA -0.555 51.546 52.037 0.107 0.000 0.768 176 A CB 1.031 19.776 19.000 -0.425 0.000 1.213 176 A HN 1.216 nan 8.150 nan 0.000 0.456 177 W N 1.391 122.698 121.300 0.012 0.000 3.107 177 W HA 0.825 5.484 4.660 -0.000 0.000 0.331 177 W C -0.803 175.455 176.519 -0.435 0.000 1.204 177 W CA -0.736 56.583 57.345 -0.044 0.000 1.184 177 W CB 1.224 30.717 29.460 0.055 0.000 1.421 177 W HN 0.766 nan 8.180 nan 0.000 0.544 178 S N 0.858 116.326 115.700 -0.386 0.000 2.550 178 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 178 S C 0.029 174.597 174.600 -0.053 0.000 1.145 178 S CA -0.571 57.348 58.200 -0.468 0.000 0.852 178 S CB 0.982 63.501 63.200 -1.135 0.000 1.119 178 S HN 0.677 nan 8.310 nan 0.000 0.465 179 N N 1.944 120.655 118.700 0.019 0.000 2.322 179 N HA 0.052 4.792 4.740 -0.000 0.000 0.194 179 N C -0.272 175.258 175.510 0.032 0.000 1.126 179 N CA -0.182 52.907 53.050 0.065 0.000 0.845 179 N CB -0.098 38.445 38.487 0.093 0.000 0.976 179 N HN 0.377 nan 8.380 nan 0.000 0.475 180 K N 0.926 121.315 120.400 -0.018 0.000 2.436 180 K HA 0.032 4.352 4.320 -0.000 0.000 0.275 180 K C 1.182 177.834 176.600 0.087 0.000 0.999 180 K CA 0.186 56.483 56.287 0.017 0.000 0.980 180 K CB 0.689 33.182 32.500 -0.012 0.000 0.919 180 K HN 0.206 nan 8.250 nan 0.000 0.484 181 S N 1.265 117.006 115.700 0.068 0.000 2.406 181 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 181 S C 0.916 175.567 174.600 0.084 0.000 1.020 181 S CA 1.359 59.602 58.200 0.070 0.000 0.965 181 S CB -0.278 62.950 63.200 0.045 0.000 0.798 181 S HN 0.783 nan 8.310 nan 0.000 0.488 182 D N -0.039 120.415 120.400 0.091 0.000 2.349 182 D HA 0.159 4.799 4.640 -0.000 0.000 0.214 182 D C 0.062 176.426 176.300 0.106 0.000 1.063 182 D CA -0.648 53.398 54.000 0.076 0.000 0.847 182 D CB -0.614 40.216 40.800 0.051 0.000 0.933 182 D HN 0.467 nan 8.370 nan 0.000 0.513 183 F N 1.840 121.785 119.950 -0.009 0.000 2.533 183 F HA 0.392 4.919 4.527 -0.000 0.000 0.378 183 F C -0.010 175.793 175.800 0.004 0.000 1.070 183 F CA -0.759 57.232 58.000 -0.015 0.000 1.172 183 F CB 0.349 39.336 39.000 -0.021 0.000 1.085 183 F HN 0.008 nan 8.300 nan 0.000 0.552 184 A N 5.610 128.094 122.820 -0.561 0.000 2.337 184 A HA 0.366 4.686 4.320 -0.000 0.000 0.329 184 A C 0.415 177.656 177.584 -0.571 0.000 1.146 184 A CA -0.737 51.050 52.037 -0.417 0.000 0.800 184 A CB 0.862 19.755 19.000 -0.180 0.000 1.220 184 A HN 1.039 nan 8.150 nan 0.000 0.472 185 c N 1.381 119.799 118.600 -0.304 0.000 2.446 185 c HA 0.062 4.632 4.570 -0.000 0.000 0.279 185 c C 3.007 177.154 174.090 0.094 0.000 1.366 185 c CA 1.223 57.480 56.329 -0.120 0.000 1.763 185 c CB -1.437 41.093 42.510 0.033 0.000 1.929 185 c HN 0.940 nan 8.230 nan 0.000 0.509 186 A N 2.265 125.135 122.820 0.084 0.000 1.873 186 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 186 A C 1.249 178.832 177.584 -0.002 0.000 1.193 186 A CA 2.272 54.340 52.037 0.052 0.000 0.629 186 A CB -0.694 18.261 19.000 -0.074 0.000 0.826 186 A HN 0.832 nan 8.150 nan 0.000 0.447 187 N N -1.712 116.958 118.700 -0.051 0.000 2.598 187 N HA 0.560 5.300 4.740 -0.000 0.000 0.309 187 N C 0.391 175.870 175.510 -0.052 0.000 1.645 187 N CA 0.483 53.511 53.050 -0.036 0.000 0.936 187 N CB 0.701 39.152 38.487 -0.060 0.000 1.323 187 N HN 0.235 nan 8.380 nan 0.000 0.497 188 A N -0.303 122.483 122.820 -0.057 0.000 1.969 188 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 188 A C 1.171 178.664 177.584 -0.151 0.000 1.169 188 A CA 0.917 52.866 52.037 -0.147 0.000 0.635 188 A CB -0.503 18.381 19.000 -0.193 0.000 0.810 188 A HN 0.388 nan 8.150 nan 0.000 0.445 189 F N -1.649 118.275 119.950 -0.043 0.000 2.315 189 F HA 0.168 4.695 4.527 0.000 0.000 0.284 189 F C 1.103 176.852 175.800 -0.085 0.000 1.049 189 F CA 0.673 58.621 58.000 -0.088 0.000 1.323 189 F CB 0.001 38.863 39.000 -0.231 0.000 1.113 189 F HN 0.156 nan 8.300 nan 0.000 0.544 190 N N 1.201 119.956 118.700 0.091 0.000 2.693 190 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 190 N C -1.023 174.494 175.510 0.012 0.000 1.119 190 N CA 0.737 53.800 53.050 0.021 0.000 0.717 190 N CB -1.506 36.980 38.487 -0.000 0.000 1.071 190 N HN 0.348 nan 8.380 nan 0.000 0.555 191 N N -0.083 118.629 118.700 0.019 0.000 2.716 191 N HA 0.058 4.798 4.740 -0.000 0.000 0.245 191 N C -1.120 174.379 175.510 -0.017 0.000 1.495 191 N CA -0.040 53.017 53.050 0.011 0.000 0.759 191 N CB 0.995 39.505 38.487 0.038 0.000 1.261 191 N HN 0.130 nan 8.380 nan 0.000 0.515 192 S N 1.096 116.778 115.700 -0.029 0.000 3.430 192 S HA -0.177 4.293 4.470 -0.000 0.000 0.442 192 S C 0.041 174.601 174.600 -0.067 0.000 0.845 192 S CA 0.299 58.480 58.200 -0.032 0.000 1.357 192 S CB -1.403 61.792 63.200 -0.008 0.000 0.925 192 S HN 0.587 nan 8.310 nan 0.000 0.642 193 I N 0.000 120.508 120.570 -0.104 0.000 2.910 193 I HA 0.737 4.907 4.170 -0.000 0.000 0.310 193 I C 0.419 176.520 176.117 -0.026 0.000 1.043 193 I CA -1.601 59.617 61.300 -0.138 0.000 1.053 193 I CB 1.315 39.063 38.000 -0.421 0.000 1.242 193 I HN 0.314 nan 8.210 nan 0.000 0.452 194 I N 4.365 124.965 120.570 0.050 0.000 2.598 194 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 194 I C -1.915 174.240 176.117 0.063 0.000 1.140 194 I CA -1.609 59.735 61.300 0.073 0.000 1.420 194 I CB 0.714 38.784 38.000 0.118 0.000 1.387 194 I HN 0.484 nan 8.210 nan 0.000 0.553 195 P HA 0.176 nan 4.420 nan 0.000 0.225 195 P C -0.631 176.709 177.300 0.066 0.000 1.813 195 P CA 0.220 63.350 63.100 0.050 0.000 1.013 195 P CB 0.158 31.875 31.700 0.028 0.000 1.961 196 E N -0.696 119.559 120.200 0.091 0.000 2.633 196 E HA 0.039 4.389 4.350 -0.000 0.000 0.214 196 E C -0.405 176.259 176.600 0.107 0.000 0.898 196 E CA -0.219 56.234 56.400 0.088 0.000 1.422 196 E CB 0.126 29.871 29.700 0.074 0.000 1.398 196 E HN 0.339 nan 8.360 nan 0.000 0.752 197 D N 1.866 122.341 120.400 0.125 0.000 2.449 197 D HA 0.033 4.673 4.640 -0.000 0.000 0.236 197 D C -0.162 176.148 176.300 0.016 0.000 1.149 197 D CA 0.476 54.485 54.000 0.016 0.000 0.878 197 D CB 0.581 41.304 40.800 -0.129 0.000 1.198 197 D HN -0.195 nan 8.370 nan 0.000 0.446 198 T N 1.178 115.658 114.554 -0.123 0.000 2.907 198 T HA 0.301 4.650 4.350 -0.000 0.000 0.298 198 T C 0.036 174.560 174.700 -0.294 0.000 1.017 198 T CA -0.169 61.892 62.100 -0.065 0.000 1.118 198 T CB 0.386 69.237 68.868 -0.027 0.000 0.948 198 T HN 0.222 nan 8.240 nan 0.000 0.531 199 F N -0.023 119.919 119.950 -0.013 0.000 2.270 199 F HA 0.699 5.226 4.527 -0.000 0.000 0.188 199 F C -0.117 175.785 175.800 0.169 0.000 1.376 199 F CA -0.787 57.238 58.000 0.042 0.000 1.212 199 F CB 0.409 39.435 39.000 0.044 0.000 1.917 199 F HN 0.660 nan 8.300 nan 0.000 0.156 200 F N 0.000 120.101 119.950 0.251 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 58.088 58.000 0.147 0.000 1.383 200 F CB 0.000 39.081 39.000 0.134 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574