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 1ken_1_U DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT LTcSASSTIT SSFLYWYQQK PGSSPKLWIY DATA SEQUENCE STSNLASGVP ARFSGSGSGT SYSLTISSLE AEDGASYFcH QWETFPRTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSKIQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.010 176.000 0.017 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 2 I N 1.804 122.383 120.570 0.015 0.000 2.692 2 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 2 I C 0.488 176.622 176.117 0.029 0.000 1.159 2 I CA 0.169 61.481 61.300 0.021 0.000 1.423 2 I CB 1.329 39.338 38.000 0.015 0.000 1.380 2 I HN -0.072 nan 8.210 nan 0.000 0.580 3 V N 7.694 127.629 119.914 0.035 0.000 2.239 3 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 3 V C -0.120 176.005 176.094 0.052 0.000 1.056 3 V CA -0.636 61.690 62.300 0.043 0.000 0.830 3 V CB 0.758 32.604 31.823 0.039 0.000 1.090 3 V HN 0.328 nan 8.190 nan 0.000 0.459 4 L N 4.366 125.624 121.223 0.057 0.000 2.290 4 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 4 L C 0.714 177.628 176.870 0.075 0.000 1.078 4 L CA 0.391 55.268 54.840 0.063 0.000 0.815 4 L CB 1.365 43.457 42.059 0.056 0.000 1.162 4 L HN 0.676 nan 8.230 nan 0.000 0.435 5 T N 0.140 114.741 114.554 0.078 0.000 2.963 5 T HA 0.519 4.869 4.350 -0.000 0.000 0.328 5 T C -0.260 174.498 174.700 0.097 0.000 1.048 5 T CA -0.924 61.224 62.100 0.079 0.000 1.033 5 T CB 0.484 69.392 68.868 0.067 0.000 1.010 5 T HN 0.525 nan 8.240 nan 0.000 0.469 6 Q N 2.240 122.102 119.800 0.103 0.000 2.327 6 Q HA 0.396 4.736 4.340 -0.000 0.000 0.254 6 Q C 0.874 176.937 176.000 0.106 0.000 0.952 6 Q CA -0.574 55.313 55.803 0.140 0.000 0.884 6 Q CB 1.296 30.127 28.738 0.155 0.000 1.224 6 Q HN 0.721 nan 8.270 nan 0.000 0.422 7 S N 2.702 118.472 115.700 0.116 0.000 2.331 7 S HA -0.077 4.393 4.470 -0.000 0.000 0.208 7 S C -0.825 173.809 174.600 0.058 0.000 1.032 7 S CA 0.910 59.159 58.200 0.081 0.000 0.991 7 S CB -0.877 62.372 63.200 0.082 0.000 0.980 7 S HN 0.608 nan 8.310 nan 0.000 0.433 8 P HA -0.023 nan 4.420 nan 0.000 0.222 8 P C 0.966 178.279 177.300 0.021 0.000 1.142 8 P CA 1.402 64.525 63.100 0.039 0.000 0.788 8 P CB -0.159 31.567 31.700 0.045 0.000 0.767 9 A N -2.082 120.749 122.820 0.018 0.000 4.021 9 A HA -0.271 4.049 4.320 -0.000 0.000 0.245 9 A C 0.694 178.258 177.584 -0.034 0.000 0.552 9 A CA 1.984 54.014 52.037 -0.012 0.000 1.122 9 A CB -2.209 16.787 19.000 -0.007 0.000 1.249 9 A HN 0.340 nan 8.150 nan 0.000 0.655 10 I N -1.925 118.634 120.570 -0.018 0.000 2.731 10 I HA 0.539 4.709 4.170 -0.000 0.000 0.286 10 I C -0.635 175.480 176.117 -0.003 0.000 1.421 10 I CA 0.157 61.443 61.300 -0.024 0.000 1.071 10 I CB 1.775 39.754 38.000 -0.035 0.000 1.375 10 I HN 0.763 nan 8.210 nan 0.000 0.425 11 M N 4.459 124.064 119.600 0.010 0.000 2.833 11 M HA 0.759 5.239 4.480 -0.000 0.000 0.270 11 M C -1.214 175.112 176.300 0.043 0.000 1.209 11 M CA -0.397 54.919 55.300 0.026 0.000 0.826 11 M CB 2.198 34.819 32.600 0.034 0.000 1.657 11 M HN 0.391 nan 8.290 nan 0.000 0.492 12 S N 0.457 116.188 115.700 0.051 0.000 2.697 12 S HA 1.086 5.556 4.470 -0.000 0.000 0.289 12 S C -0.772 173.866 174.600 0.063 0.000 1.149 12 S CA -0.065 58.177 58.200 0.069 0.000 0.850 12 S CB 1.961 65.218 63.200 0.096 0.000 1.151 12 S HN 2.158 nan 8.310 nan 0.000 0.491 13 A N 0.574 123.434 122.820 0.067 0.000 2.457 13 A HA 0.843 5.163 4.320 -0.000 0.000 0.305 13 A C -0.882 176.731 177.584 0.047 0.000 1.110 13 A CA -0.501 51.566 52.037 0.051 0.000 0.616 13 A CB 0.412 19.436 19.000 0.040 0.000 1.371 13 A HN 1.637 nan 8.150 nan 0.000 0.525 14 S N -0.305 115.412 115.700 0.028 0.000 2.648 14 S HA 0.739 5.209 4.470 -0.000 0.000 0.305 14 S C -3.021 171.579 174.600 -0.001 0.000 1.094 14 S CA -1.625 56.584 58.200 0.014 0.000 0.983 14 S CB 1.389 64.596 63.200 0.011 0.000 1.101 14 S HN 0.412 nan 8.310 nan 0.000 0.514 15 P HA 0.289 nan 4.420 nan 0.000 0.262 15 P C 0.780 178.067 177.300 -0.022 0.000 1.455 15 P CA 0.717 63.805 63.100 -0.020 0.000 1.217 15 P CB -0.280 31.405 31.700 -0.026 0.000 1.625 16 G N 1.876 110.661 108.800 -0.025 0.000 3.033 16 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.208 16 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.208 16 G C 0.123 175.009 174.900 -0.024 0.000 1.006 16 G CA -0.451 44.633 45.100 -0.027 0.000 0.808 16 G HN 0.406 nan 8.290 nan 0.000 0.499 17 E N 0.405 120.596 120.200 -0.016 0.000 2.392 17 E HA 0.343 4.693 4.350 -0.000 0.000 0.256 17 E C 0.023 176.613 176.600 -0.017 0.000 1.145 17 E CA -0.180 56.213 56.400 -0.010 0.000 0.929 17 E CB 0.811 30.512 29.700 0.002 0.000 0.998 17 E HN 0.186 nan 8.360 nan 0.000 0.442 18 K N 2.029 122.421 120.400 -0.013 0.000 2.265 18 K HA 0.163 4.483 4.320 -0.000 0.000 0.242 18 K C -1.099 175.495 176.600 -0.009 0.000 1.137 18 K CA -0.298 55.978 56.287 -0.018 0.000 1.082 18 K CB -0.021 32.468 32.500 -0.017 0.000 1.731 18 K HN 0.183 nan 8.250 nan 0.000 0.392 19 V N 2.454 122.366 119.914 -0.004 0.000 2.655 19 V HA 0.108 4.228 4.120 -0.000 0.000 0.300 19 V C 0.099 176.191 176.094 -0.003 0.000 1.044 19 V CA 0.034 62.340 62.300 0.011 0.000 1.095 19 V CB 1.285 33.130 31.823 0.036 0.000 0.952 19 V HN 0.658 nan 8.190 nan 0.000 0.485 20 T N 5.771 120.324 114.554 -0.000 0.000 3.186 20 T HA 0.456 4.806 4.350 -0.000 0.000 0.320 20 T C -0.852 173.846 174.700 -0.004 0.000 0.955 20 T CA -0.572 61.515 62.100 -0.022 0.000 1.030 20 T CB 0.823 69.682 68.868 -0.015 0.000 1.013 20 T HN 0.222 nan 8.240 nan 0.000 0.454 21 L N 3.156 124.357 121.223 -0.037 0.000 2.379 21 L HA 0.791 5.131 4.340 -0.000 0.000 0.269 21 L C 1.038 177.961 176.870 0.088 0.000 1.084 21 L CA -0.349 54.514 54.840 0.037 0.000 0.802 21 L CB 0.495 42.580 42.059 0.044 0.000 1.175 21 L HN 0.717 nan 8.230 nan 0.000 0.448 22 T N -2.073 112.612 114.554 0.219 0.000 2.773 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.278 22 T C -0.731 174.222 174.700 0.420 0.000 1.011 22 T CA -0.765 61.513 62.100 0.297 0.000 1.014 22 T CB 1.886 70.860 68.868 0.176 0.000 1.293 22 T HN 0.776 nan 8.240 nan 0.000 0.554 23 c N 1.460 120.276 118.600 0.360 0.000 3.096 23 c HA 0.574 5.144 4.570 -0.000 0.000 0.391 23 c C 0.063 174.288 174.090 0.224 0.000 1.085 23 c CA -0.485 55.995 56.329 0.252 0.000 1.289 23 c CB -0.656 41.941 42.510 0.144 0.000 1.685 23 c HN 0.930 nan 8.230 nan 0.000 0.515 24 S N 2.315 118.113 115.700 0.163 0.000 2.602 24 S HA 0.876 5.346 4.470 -0.000 0.000 0.257 24 S C 0.278 174.954 174.600 0.126 0.000 1.250 24 S CA 0.160 58.447 58.200 0.146 0.000 0.986 24 S CB 1.007 64.269 63.200 0.103 0.000 1.040 24 S HN 2.078 nan 8.310 nan 0.000 0.562 25 A N 0.045 122.928 122.820 0.106 0.000 2.534 25 A HA 0.569 4.889 4.320 -0.000 0.000 0.300 25 A C 0.703 178.326 177.584 0.065 0.000 1.054 25 A CA 0.007 52.092 52.037 0.081 0.000 0.858 25 A CB 0.547 19.600 19.000 0.087 0.000 1.333 25 A HN 0.627 nan 8.150 nan 0.000 0.391 26 S N 1.810 117.540 115.700 0.050 0.000 2.420 26 S HA -0.274 4.196 4.470 -0.000 0.000 0.278 26 S C 1.440 176.063 174.600 0.039 0.000 1.111 26 S CA 3.161 61.385 58.200 0.040 0.000 1.315 26 S CB -0.567 62.653 63.200 0.032 0.000 1.226 26 S HN 2.225 nan 8.310 nan 0.000 0.444 27 S N -0.863 114.860 115.700 0.038 0.000 2.618 27 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 27 S C 0.118 174.749 174.600 0.051 0.000 1.102 27 S CA -0.120 58.102 58.200 0.036 0.000 0.984 27 S CB 0.864 64.079 63.200 0.025 0.000 1.280 27 S HN 0.567 nan 8.310 nan 0.000 0.525 28 T N 0.568 115.149 114.554 0.045 0.000 2.902 28 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 28 T C -0.517 174.216 174.700 0.056 0.000 1.009 28 T CA -0.971 61.167 62.100 0.063 0.000 1.051 28 T CB -0.140 68.755 68.868 0.046 0.000 0.999 28 T HN 0.683 nan 8.240 nan 0.000 0.474 29 I N 1.796 122.422 120.570 0.093 0.000 2.545 29 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 29 I C 0.144 176.308 176.117 0.080 0.000 1.040 29 I CA -0.910 60.422 61.300 0.052 0.000 1.068 29 I CB 2.202 40.205 38.000 0.005 0.000 1.251 29 I HN 0.600 nan 8.210 nan 0.000 0.424 30 T N 1.891 116.447 114.554 0.005 0.000 2.928 30 T HA 0.035 4.385 4.350 -0.000 0.000 0.305 30 T C 0.887 175.644 174.700 0.094 0.000 1.035 30 T CA -0.393 61.712 62.100 0.009 0.000 1.145 30 T CB 0.716 69.511 68.868 -0.121 0.000 0.963 30 T HN 0.666 nan 8.240 nan 0.000 0.545 31 S N 2.280 118.056 115.700 0.127 0.000 3.170 31 S HA 0.079 4.549 4.470 -0.000 0.000 0.252 31 S C 1.115 175.795 174.600 0.134 0.000 1.047 31 S CA 0.371 58.670 58.200 0.167 0.000 1.194 31 S CB -1.154 62.123 63.200 0.129 0.000 0.916 31 S HN 0.983 nan 8.310 nan 0.000 0.506 32 S N -1.018 114.784 115.700 0.169 0.000 2.865 32 S HA 0.307 4.777 4.470 -0.000 0.000 0.229 32 S C -0.299 174.456 174.600 0.259 0.000 0.759 32 S CA -0.522 57.787 58.200 0.181 0.000 1.142 32 S CB -0.470 62.891 63.200 0.268 0.000 1.380 32 S HN 0.236 nan 8.310 nan 0.000 0.525 33 F N 1.615 121.386 119.950 -0.297 0.000 2.739 33 F HA 0.565 5.092 4.527 -0.000 0.000 0.366 33 F C -0.484 174.940 175.800 -0.628 0.000 1.279 33 F CA -0.737 57.063 58.000 -0.333 0.000 1.151 33 F CB 1.110 40.102 39.000 -0.014 0.000 1.132 33 F HN 0.384 nan 8.300 nan 0.000 0.511 34 L N 0.368 121.090 121.223 -0.835 0.000 2.386 34 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 34 L C -1.560 174.722 176.870 -0.981 0.000 0.993 34 L CA -0.446 53.916 54.840 -0.796 0.000 0.819 34 L CB 1.501 43.088 42.059 -0.787 0.000 1.294 34 L HN 0.040 nan 8.230 nan 0.000 0.414 35 Y N 1.720 121.926 120.300 -0.156 0.000 2.805 35 Y HA 0.658 5.208 4.550 -0.000 0.000 0.323 35 Y C -1.361 174.490 175.900 -0.081 0.000 1.279 35 Y CA -1.098 56.994 58.100 -0.014 0.000 1.103 35 Y CB 1.176 39.638 38.460 0.003 0.000 1.324 35 Y HN 0.452 nan 8.280 nan 0.000 0.498 36 W N -0.149 121.331 121.300 0.300 0.000 2.998 36 W HA 0.645 5.305 4.660 -0.000 0.000 0.335 36 W C -1.794 174.883 176.519 0.262 0.000 1.110 36 W CA -0.712 56.822 57.345 0.315 0.000 1.230 36 W CB 1.325 30.889 29.460 0.172 0.000 1.405 36 W HN 0.241 nan 8.180 nan 0.000 0.493 37 Y N 1.397 122.008 120.300 0.518 0.000 2.468 37 Y HA 0.366 4.916 4.550 -0.000 0.000 0.342 37 Y C 0.074 176.153 175.900 0.299 0.000 1.021 37 Y CA -1.181 57.129 58.100 0.349 0.000 1.079 37 Y CB 2.201 40.765 38.460 0.175 0.000 1.226 37 Y HN 0.243 nan 8.280 nan 0.000 0.460 38 Q N 3.971 123.854 119.800 0.139 0.000 2.425 38 Q HA 0.240 4.580 4.340 -0.000 0.000 0.254 38 Q C -1.406 174.486 176.000 -0.179 0.000 1.032 38 Q CA -0.599 55.057 55.803 -0.246 0.000 0.798 38 Q CB 1.274 29.292 28.738 -1.200 0.000 1.210 38 Q HN 0.854 nan 8.270 nan 0.000 0.491 39 Q N 3.773 123.514 119.800 -0.097 0.000 2.312 39 Q HA 0.402 4.742 4.340 -0.000 0.000 0.263 39 Q C -1.182 174.743 176.000 -0.125 0.000 0.995 39 Q CA -0.682 55.089 55.803 -0.053 0.000 0.853 39 Q CB 1.412 30.175 28.738 0.041 0.000 1.300 39 Q HN 0.318 nan 8.270 nan 0.000 0.448 40 K N 3.379 123.722 120.400 -0.096 0.000 2.221 40 K HA 0.541 4.861 4.320 -0.000 0.000 0.243 40 K C -2.488 174.077 176.600 -0.059 0.000 0.968 40 K CA -1.999 54.233 56.287 -0.093 0.000 0.846 40 K CB 1.573 34.030 32.500 -0.072 0.000 1.141 40 K HN 0.632 nan 8.250 nan 0.000 0.434 41 P HA -0.031 nan 4.420 nan 0.000 0.266 41 P C 0.605 177.885 177.300 -0.034 0.000 1.195 41 P CA 0.623 63.699 63.100 -0.041 0.000 0.768 41 P CB 0.439 32.115 31.700 -0.041 0.000 0.838 42 G N 1.538 110.320 108.800 -0.030 0.000 2.245 42 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 42 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 42 G C 0.833 175.719 174.900 -0.024 0.000 0.985 42 G CA 0.683 45.768 45.100 -0.025 0.000 0.625 42 G HN 0.566 nan 8.290 nan 0.000 0.536 43 S N -0.398 115.286 115.700 -0.026 0.000 3.145 43 S HA 0.741 5.211 4.470 -0.000 0.000 0.174 43 S C 0.613 175.195 174.600 -0.030 0.000 0.981 43 S CA 1.000 59.188 58.200 -0.020 0.000 1.620 43 S CB 0.526 63.719 63.200 -0.013 0.000 0.569 43 S HN 1.974 nan 8.310 nan 0.000 0.523 44 S N 0.354 116.033 115.700 -0.034 0.000 2.669 44 S HA 0.364 4.834 4.470 -0.000 0.000 0.304 44 S C -3.537 171.038 174.600 -0.042 0.000 1.021 44 S CA -1.393 56.771 58.200 -0.059 0.000 0.854 44 S CB 0.172 63.352 63.200 -0.033 0.000 1.048 44 S HN 0.204 nan 8.310 nan 0.000 0.452 45 P HA 0.218 nan 4.420 nan 0.000 0.261 45 P C -0.801 176.625 177.300 0.210 0.000 1.165 45 P CA 0.211 63.303 63.100 -0.013 0.000 0.759 45 P CB 0.241 31.754 31.700 -0.312 0.000 0.772 46 K N 2.959 123.519 120.400 0.266 0.000 2.221 46 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 46 K C -0.632 176.158 176.600 0.315 0.000 0.944 46 K CA -0.963 55.491 56.287 0.279 0.000 0.823 46 K CB 0.588 33.238 32.500 0.250 0.000 1.113 46 K HN 0.206 nan 8.250 nan 0.000 0.431 47 L N 4.302 125.613 121.223 0.147 0.000 2.461 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 47 L C -0.154 176.871 176.870 0.259 0.000 1.197 47 L CA 1.004 55.738 54.840 -0.177 0.000 0.836 47 L CB 0.305 42.228 42.059 -0.225 0.000 1.105 47 L HN 0.933 nan 8.230 nan 0.000 0.477 48 W N 4.630 125.829 121.300 -0.169 0.000 2.926 48 W HA 0.327 4.987 4.660 -0.000 0.000 0.221 48 W C -0.578 175.927 176.519 -0.023 0.000 1.030 48 W CA -0.212 57.090 57.345 -0.072 0.000 1.330 48 W CB 0.692 30.098 29.460 -0.090 0.000 0.787 48 W HN 0.321 nan 8.180 nan 0.000 0.736 49 I N 1.186 121.909 120.570 0.254 0.000 2.667 49 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 49 I C -0.694 175.596 176.117 0.288 0.000 1.267 49 I CA -0.937 60.475 61.300 0.187 0.000 1.055 49 I CB 1.355 39.472 38.000 0.196 0.000 1.294 49 I HN -0.146 nan 8.210 nan 0.000 0.429 50 Y N 1.796 122.179 120.300 0.138 0.000 2.596 50 Y HA 0.657 5.207 4.550 -0.000 0.000 0.326 50 Y C 1.003 176.944 175.900 0.067 0.000 1.167 50 Y CA -1.355 56.893 58.100 0.245 0.000 1.246 50 Y CB 0.709 39.257 38.460 0.146 0.000 1.347 50 Y HN 0.544 nan 8.280 nan 0.000 0.515 51 S N 0.038 115.754 115.700 0.028 0.000 3.427 51 S HA -0.299 4.171 4.470 -0.000 0.000 0.373 51 S C 0.711 175.258 174.600 -0.088 0.000 0.973 51 S CA 1.131 59.290 58.200 -0.069 0.000 1.218 51 S CB -2.477 60.708 63.200 -0.025 0.000 0.912 51 S HN 1.099 nan 8.310 nan 0.000 0.483 52 T N -2.361 112.146 114.554 -0.080 0.000 10.123 52 T HA -0.345 4.005 4.350 -0.000 0.000 0.405 52 T C 0.894 175.656 174.700 0.103 0.000 1.550 52 T CA 2.392 64.549 62.100 0.095 0.000 2.509 52 T CB -1.946 67.040 68.868 0.198 0.000 2.883 52 T HN 1.750 nan 8.240 nan 0.000 1.132 53 S N -0.700 114.978 115.700 -0.037 0.000 2.976 53 S HA 0.353 4.823 4.470 -0.000 0.000 0.252 53 S C -0.584 173.912 174.600 -0.173 0.000 0.940 53 S CA -0.529 57.634 58.200 -0.062 0.000 1.283 53 S CB 0.151 63.331 63.200 -0.034 0.000 1.194 53 S HN 0.554 nan 8.310 nan 0.000 0.662 54 N N 2.153 120.640 118.700 -0.356 0.000 2.392 54 N HA 0.624 5.364 4.740 -0.000 0.000 0.283 54 N C -1.020 174.222 175.510 -0.447 0.000 1.003 54 N CA -0.644 52.084 53.050 -0.538 0.000 0.892 54 N CB 1.433 39.289 38.487 -1.053 0.000 1.193 54 N HN 0.242 nan 8.380 nan 0.000 0.487 55 L N 1.505 122.597 121.223 -0.218 0.000 2.410 55 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 55 L C 1.030 177.895 176.870 -0.009 0.000 1.152 55 L CA -0.637 54.109 54.840 -0.157 0.000 0.855 55 L CB 0.263 42.215 42.059 -0.179 0.000 1.129 55 L HN 0.542 nan 8.230 nan 0.000 0.463 56 A N 2.083 124.887 122.820 -0.026 0.000 2.366 56 A HA 0.122 4.442 4.320 -0.000 0.000 0.250 56 A C 1.010 178.553 177.584 -0.069 0.000 1.099 56 A CA -0.183 51.877 52.037 0.038 0.000 0.794 56 A CB 0.270 19.262 19.000 -0.014 0.000 1.056 56 A HN 0.734 nan 8.150 nan 0.000 0.499 57 S N -0.324 115.341 115.700 -0.058 0.000 3.597 57 S HA 0.293 4.763 4.470 -0.000 0.000 0.208 57 S C 1.049 175.602 174.600 -0.079 0.000 1.091 57 S CA 0.980 59.143 58.200 -0.062 0.000 1.103 57 S CB -1.335 61.832 63.200 -0.055 0.000 1.369 57 S HN 1.751 nan 8.310 nan 0.000 0.447 58 G N 0.020 108.739 108.800 -0.134 0.000 3.953 58 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.175 58 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.175 58 G C -0.073 174.692 174.900 -0.225 0.000 0.875 58 G CA 0.003 45.023 45.100 -0.134 0.000 0.908 58 G HN 0.542 nan 8.290 nan 0.000 0.367 59 V N 2.932 122.557 119.914 -0.483 0.000 2.726 59 V HA 0.206 4.326 4.120 -0.000 0.000 0.304 59 V C -1.576 174.388 176.094 -0.217 0.000 1.115 59 V CA -0.209 61.690 62.300 -0.669 0.000 1.264 59 V CB 0.129 31.311 31.823 -1.068 0.000 0.867 59 V HN 0.224 nan 8.190 nan 0.000 0.498 60 P HA 0.361 nan 4.420 nan 0.000 0.276 60 P C 0.712 178.023 177.300 0.020 0.000 1.244 60 P CA 0.005 63.113 63.100 0.014 0.000 0.801 60 P CB 0.992 32.712 31.700 0.034 0.000 1.006 61 A N 3.229 126.035 122.820 -0.024 0.000 1.873 61 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 61 A C 1.904 179.460 177.584 -0.046 0.000 1.193 61 A CA 2.188 54.208 52.037 -0.029 0.000 0.629 61 A CB -1.258 17.719 19.000 -0.038 0.000 0.826 61 A HN 0.710 nan 8.150 nan 0.000 0.447 62 R N -1.803 118.625 120.500 -0.120 0.000 2.295 62 R HA -0.192 4.148 4.340 -0.000 0.000 0.265 62 R C -0.432 175.761 176.300 -0.180 0.000 1.203 62 R CA 1.308 57.291 56.100 -0.194 0.000 1.023 62 R CB -0.970 29.141 30.300 -0.316 0.000 0.880 62 R HN 0.383 nan 8.270 nan 0.000 0.481 63 F N 2.790 122.720 119.950 -0.034 0.000 2.405 63 F HA 0.196 4.723 4.527 -0.000 0.000 0.358 63 F C 0.681 176.425 175.800 -0.094 0.000 1.151 63 F CA -0.875 57.092 58.000 -0.054 0.000 1.161 63 F CB 0.649 39.643 39.000 -0.010 0.000 1.245 63 F HN 0.026 nan 8.300 nan 0.000 0.545 64 S N 1.280 117.032 115.700 0.088 0.000 2.652 64 S HA 0.871 5.341 4.470 -0.000 0.000 0.267 64 S C 0.273 174.849 174.600 -0.040 0.000 1.201 64 S CA -0.551 57.651 58.200 0.004 0.000 0.996 64 S CB 1.405 64.594 63.200 -0.018 0.000 1.054 64 S HN 0.735 nan 8.310 nan 0.000 0.561 65 G N -0.916 107.850 108.800 -0.058 0.000 2.766 65 G HA2 0.559 4.518 3.960 -0.000 0.000 0.297 65 G HA3 0.559 4.518 3.960 -0.000 0.000 0.297 65 G C -1.041 173.850 174.900 -0.016 0.000 1.431 65 G CA -0.378 44.677 45.100 -0.075 0.000 1.042 65 G HN 0.827 nan 8.290 nan 0.000 0.542 66 S N -0.141 115.580 115.700 0.036 0.000 2.672 66 S HA 0.967 5.437 4.470 -0.000 0.000 0.271 66 S C -0.418 174.258 174.600 0.127 0.000 1.171 66 S CA 0.522 58.758 58.200 0.060 0.000 0.817 66 S CB 1.582 64.777 63.200 -0.009 0.000 1.150 66 S HN 2.598 nan 8.310 nan 0.000 0.478 67 G N 0.617 109.358 108.800 -0.099 0.000 2.312 67 G HA2 0.399 4.359 3.960 -0.000 0.000 0.322 67 G HA3 0.399 4.359 3.960 -0.000 0.000 0.322 67 G C -0.299 174.216 174.900 -0.641 0.000 1.645 67 G CA 0.313 45.021 45.100 -0.654 0.000 0.919 67 G HN 0.804 nan 8.290 nan 0.000 0.699 68 S N -0.105 115.170 115.700 -0.709 0.000 3.386 68 S HA 0.588 5.057 4.470 -0.000 0.000 0.181 68 S C 1.995 176.486 174.600 -0.182 0.000 0.763 68 S CA 1.335 59.355 58.200 -0.300 0.000 0.847 68 S CB -0.287 62.814 63.200 -0.166 0.000 0.980 68 S HN 1.396 nan 8.310 nan 0.000 0.676 69 G N 0.624 109.341 108.800 -0.137 0.000 2.751 69 G HA2 0.046 4.005 3.960 -0.000 0.000 0.187 69 G HA3 0.046 4.005 3.960 -0.000 0.000 0.187 69 G C 0.966 175.939 174.900 0.121 0.000 1.733 69 G CA 1.276 46.378 45.100 0.003 0.000 0.898 69 G HN 0.538 nan 8.290 nan 0.000 0.408 70 T N -1.494 113.118 114.554 0.097 0.000 3.186 70 T HA 0.418 4.768 4.350 -0.000 0.000 0.257 70 T C 0.190 174.996 174.700 0.177 0.000 1.029 70 T CA 0.337 62.529 62.100 0.154 0.000 0.916 70 T CB -0.203 68.719 68.868 0.091 0.000 1.041 70 T HN 0.219 nan 8.240 nan 0.000 0.562 71 S N 0.057 115.814 115.700 0.095 0.000 2.614 71 S HA 0.717 5.187 4.470 -0.000 0.000 0.288 71 S C -1.796 172.693 174.600 -0.187 0.000 1.137 71 S CA -0.624 57.618 58.200 0.070 0.000 0.992 71 S CB 0.817 64.030 63.200 0.021 0.000 1.026 71 S HN 0.378 nan 8.310 nan 0.000 0.486 72 Y N 1.104 121.492 120.300 0.145 0.000 2.805 72 Y HA 0.793 5.343 4.550 -0.000 0.000 0.321 72 Y C 0.801 176.860 175.900 0.265 0.000 1.203 72 Y CA -0.390 57.844 58.100 0.223 0.000 1.165 72 Y CB 1.369 40.013 38.460 0.307 0.000 1.371 72 Y HN 0.749 nan 8.280 nan 0.000 0.564 73 S N -0.822 115.146 115.700 0.446 0.000 2.727 73 S HA 0.619 5.088 4.470 -0.000 0.000 0.278 73 S C -1.445 173.014 174.600 -0.235 0.000 1.186 73 S CA -0.609 57.683 58.200 0.154 0.000 0.836 73 S CB 1.717 64.935 63.200 0.031 0.000 1.186 73 S HN 0.557 nan 8.310 nan 0.000 0.499 74 L N 0.116 121.105 121.223 -0.390 0.000 3.538 74 L HA 0.620 4.960 4.340 -0.000 0.000 0.215 74 L C -0.739 175.970 176.870 -0.269 0.000 1.337 74 L CA 0.854 55.317 54.840 -0.628 0.000 1.992 74 L CB -0.198 41.360 42.059 -0.835 0.000 2.062 74 L HN 1.212 nan 8.230 nan 0.000 0.828 75 T N 1.660 116.109 114.554 -0.174 0.000 0.543 75 T HA 0.002 4.352 4.350 -0.000 0.000 0.774 75 T C -0.763 173.950 174.700 0.022 0.000 0.992 75 T CA -0.145 61.920 62.100 -0.058 0.000 4.076 75 T CB -0.744 68.092 68.868 -0.053 0.000 2.302 75 T HN 0.344 nan 8.240 nan 0.000 0.398 76 I N 2.301 122.863 120.570 -0.014 0.000 2.447 76 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 76 I C 1.511 177.576 176.117 -0.088 0.000 1.023 76 I CA -0.789 60.464 61.300 -0.079 0.000 1.083 76 I CB 1.824 39.743 38.000 -0.134 0.000 1.245 76 I HN 0.803 nan 8.210 nan 0.000 0.434 77 S N 4.848 120.485 115.700 -0.105 0.000 2.404 77 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 77 S C 1.301 175.856 174.600 -0.076 0.000 1.046 77 S CA 2.498 60.650 58.200 -0.081 0.000 1.135 77 S CB 0.083 63.231 63.200 -0.088 0.000 1.056 77 S HN 0.887 nan 8.310 nan 0.000 0.426 78 S N 0.196 115.837 115.700 -0.099 0.000 3.617 78 S HA 0.729 5.198 4.470 -0.000 0.000 0.220 78 S C -0.641 173.905 174.600 -0.091 0.000 1.040 78 S CA -0.565 57.588 58.200 -0.078 0.000 1.454 78 S CB 0.798 63.955 63.200 -0.072 0.000 1.045 78 S HN 0.615 nan 8.310 nan 0.000 0.658 79 L N 1.108 122.283 121.223 -0.081 0.000 2.705 79 L HA 0.631 4.970 4.340 -0.000 0.000 0.260 79 L C -2.088 174.750 176.870 -0.053 0.000 0.921 79 L CA 0.014 54.814 54.840 -0.068 0.000 0.948 79 L CB 1.698 43.742 42.059 -0.026 0.000 1.427 79 L HN 0.906 nan 8.230 nan 0.000 0.432 80 E N 1.640 121.810 120.200 -0.049 0.000 2.256 80 E HA 0.753 5.103 4.350 -0.000 0.000 0.267 80 E C 0.799 177.397 176.600 -0.002 0.000 0.892 80 E CA 0.311 56.694 56.400 -0.028 0.000 0.775 80 E CB 2.163 31.843 29.700 -0.032 0.000 1.207 80 E HN 0.688 nan 8.360 nan 0.000 0.420 81 A N 2.627 125.441 122.820 -0.009 0.000 1.906 81 A HA -0.382 3.937 4.320 -0.000 0.000 0.222 81 A C 1.917 179.505 177.584 0.005 0.000 1.282 81 A CA 2.548 54.578 52.037 -0.012 0.000 0.675 81 A CB -0.731 18.256 19.000 -0.022 0.000 0.838 81 A HN 0.856 nan 8.150 nan 0.000 0.469 82 E N -0.600 119.611 120.200 0.019 0.000 2.065 82 E HA -0.297 4.053 4.350 -0.000 0.000 0.201 82 E C 1.167 177.819 176.600 0.087 0.000 1.016 82 E CA 1.687 58.117 56.400 0.049 0.000 0.818 82 E CB -0.340 29.400 29.700 0.067 0.000 0.749 82 E HN 0.561 nan 8.360 nan 0.000 0.453 83 D N 0.046 120.510 120.400 0.107 0.000 2.411 83 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 83 D C 0.275 176.691 176.300 0.193 0.000 0.988 83 D CA 0.825 54.950 54.000 0.209 0.000 0.938 83 D CB -0.587 40.290 40.800 0.127 0.000 0.883 83 D HN 0.194 nan 8.370 nan 0.000 0.525 84 G N 0.102 108.949 108.800 0.078 0.000 2.428 84 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 84 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 84 G C -0.085 174.775 174.900 -0.067 0.000 1.059 84 G CA 0.380 45.493 45.100 0.022 0.000 1.194 84 G HN 0.255 nan 8.290 nan 0.000 0.435 85 A N 2.187 124.906 122.820 -0.167 0.000 2.588 85 A HA 0.871 5.191 4.320 -0.000 0.000 0.309 85 A C -0.187 177.045 177.584 -0.587 0.000 1.173 85 A CA -0.615 51.205 52.037 -0.360 0.000 0.631 85 A CB 0.670 19.410 19.000 -0.433 0.000 1.364 85 A HN 0.861 nan 8.150 nan 0.000 0.526 86 S N -0.644 114.671 115.700 -0.641 0.000 2.549 86 S HA 0.778 5.248 4.470 -0.000 0.000 0.297 86 S C -1.561 172.532 174.600 -0.846 0.000 1.115 86 S CA -0.152 57.673 58.200 -0.624 0.000 1.059 86 S CB 0.760 63.708 63.200 -0.421 0.000 1.046 86 S HN 0.444 nan 8.310 nan 0.000 0.506 87 Y N 0.500 120.646 120.300 -0.257 0.000 2.462 87 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 87 Y C -0.916 174.947 175.900 -0.061 0.000 0.976 87 Y CA -1.257 56.830 58.100 -0.021 0.000 1.044 87 Y CB 1.205 39.736 38.460 0.120 0.000 1.230 87 Y HN 0.563 nan 8.280 nan 0.000 0.455 88 F N 1.451 121.621 119.950 0.367 0.000 2.547 88 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 88 F C -0.279 175.632 175.800 0.184 0.000 1.121 88 F CA -1.496 56.624 58.000 0.200 0.000 0.911 88 F CB 1.162 40.148 39.000 -0.023 0.000 1.179 88 F HN 0.567 nan 8.300 nan 0.000 0.443 89 c N 1.341 119.948 118.600 0.011 0.000 2.435 89 c HA 0.708 5.277 4.570 -0.000 0.000 0.375 89 c C -0.073 174.076 174.090 0.099 0.000 1.281 89 c CA -0.364 55.637 56.329 -0.546 0.000 1.963 89 c CB -0.275 41.483 42.510 -1.254 0.000 2.490 89 c HN 0.877 nan 8.230 nan 0.000 0.557 90 H N 1.808 120.931 119.070 0.090 0.000 2.573 90 H HA 0.632 5.188 4.556 -0.000 0.000 0.351 90 H C -0.639 174.742 175.328 0.089 0.000 1.163 90 H CA -0.100 56.071 56.048 0.205 0.000 1.205 90 H CB 1.565 31.615 29.762 0.480 0.000 1.605 90 H HN 0.927 nan 8.280 nan 0.000 0.525 91 Q N 3.253 123.028 119.800 -0.042 0.000 2.413 91 Q HA 0.157 4.497 4.340 -0.000 0.000 0.276 91 Q C -1.217 174.824 176.000 0.067 0.000 1.099 91 Q CA -0.594 55.176 55.803 -0.055 0.000 0.814 91 Q CB 1.190 29.900 28.738 -0.046 0.000 1.379 91 Q HN 0.832 nan 8.270 nan 0.000 0.436 92 W N 1.512 122.773 121.300 -0.065 0.000 2.055 92 W HA 0.211 4.871 4.660 -0.000 0.000 0.293 92 W C 1.091 177.793 176.519 0.305 0.000 0.886 92 W CA -0.232 57.153 57.345 0.067 0.000 1.384 92 W CB 0.801 30.322 29.460 0.102 0.000 1.068 92 W HN 0.808 nan 8.180 nan 0.000 0.513 93 E N 0.799 121.205 120.200 0.344 0.000 1.983 93 E HA -0.126 4.224 4.350 -0.000 0.000 0.208 93 E C 1.193 177.859 176.600 0.110 0.000 1.006 93 E CA 2.241 58.729 56.400 0.146 0.000 0.872 93 E CB -0.513 29.214 29.700 0.045 0.000 0.806 93 E HN -0.004 nan 8.360 nan 0.000 0.510 94 T N -1.382 113.212 114.554 0.067 0.000 2.904 94 T HA 0.129 4.479 4.350 -0.000 0.000 0.290 94 T C 0.960 175.722 174.700 0.102 0.000 1.018 94 T CA -0.402 61.742 62.100 0.073 0.000 1.075 94 T CB 0.551 69.445 68.868 0.044 0.000 0.986 94 T HN 0.161 nan 8.240 nan 0.000 0.523 95 F N 1.994 121.895 119.950 -0.081 0.000 2.192 95 F HA 0.104 4.631 4.527 -0.000 0.000 0.301 95 F C -1.274 174.439 175.800 -0.145 0.000 1.079 95 F CA -0.095 57.830 58.000 -0.124 0.000 1.303 95 F CB -1.304 37.636 39.000 -0.101 0.000 1.024 95 F HN 0.456 nan 8.300 nan 0.000 0.494 96 P HA 0.167 nan 4.420 nan 0.000 0.274 96 P C -0.572 176.614 177.300 -0.191 0.000 1.504 96 P CA -0.312 62.698 63.100 -0.149 0.000 1.011 96 P CB 0.515 32.187 31.700 -0.047 0.000 1.366 97 R N 1.904 122.207 120.500 -0.328 0.000 2.537 97 R HA 0.248 4.588 4.340 -0.000 0.000 0.281 97 R C 1.092 177.294 176.300 -0.163 0.000 0.988 97 R CA 0.678 56.599 56.100 -0.299 0.000 1.077 97 R CB -0.496 29.558 30.300 -0.409 0.000 0.932 97 R HN 0.471 nan 8.270 nan 0.000 0.409 98 T N -1.525 112.966 114.554 -0.106 0.000 2.910 98 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 98 T C 0.401 175.095 174.700 -0.010 0.000 1.050 98 T CA -0.587 61.490 62.100 -0.038 0.000 1.011 98 T CB 1.179 70.051 68.868 0.007 0.000 1.195 98 T HN 0.451 nan 8.240 nan 0.000 0.540 99 F N -0.386 119.621 119.950 0.095 0.000 2.665 99 F HA 0.500 5.027 4.527 -0.000 0.000 0.328 99 F C 1.587 177.442 175.800 0.091 0.000 0.848 99 F CA 0.293 58.336 58.000 0.072 0.000 1.071 99 F CB 0.649 39.592 39.000 -0.095 0.000 0.906 99 F HN 1.214 nan 8.300 nan 0.000 0.654 100 G N 0.833 109.792 108.800 0.265 0.000 2.741 100 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.222 100 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.222 100 G C 0.426 175.450 174.900 0.207 0.000 1.364 100 G CA -0.658 44.551 45.100 0.182 0.000 0.866 100 G HN 0.640 nan 8.290 nan 0.000 0.555 101 G N -0.899 107.986 108.800 0.141 0.000 2.803 101 G HA2 0.785 4.745 3.960 -0.000 0.000 0.177 101 G HA3 0.785 4.745 3.960 -0.000 0.000 0.177 101 G C 0.741 175.690 174.900 0.082 0.000 1.629 101 G CA 0.804 45.972 45.100 0.113 0.000 1.077 101 G HN 2.202 nan 8.290 nan 0.000 0.556 102 G N -3.042 105.678 108.800 -0.133 0.000 2.645 102 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 102 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 102 G C -1.461 173.297 174.900 -0.238 0.000 1.415 102 G CA -0.174 44.664 45.100 -0.437 0.000 0.785 102 G HN 0.743 nan 8.290 nan 0.000 0.483 103 T N 0.676 115.109 114.554 -0.202 0.000 2.892 103 T HA 0.455 4.805 4.350 -0.000 0.000 0.311 103 T C -0.002 174.632 174.700 -0.110 0.000 1.033 103 T CA -0.624 61.439 62.100 -0.062 0.000 0.991 103 T CB 1.737 70.657 68.868 0.086 0.000 0.981 103 T HN 0.555 nan 8.240 nan 0.000 0.457 104 K N 2.189 122.514 120.400 -0.125 0.000 2.180 104 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 104 K C -0.948 175.617 176.600 -0.058 0.000 1.014 104 K CA -0.709 55.499 56.287 -0.132 0.000 0.913 104 K CB 0.435 32.877 32.500 -0.098 0.000 1.008 104 K HN 0.367 nan 8.250 nan 0.000 0.490 105 L N 3.430 124.617 121.223 -0.061 0.000 2.518 105 L HA 0.257 4.597 4.340 -0.000 0.000 0.262 105 L C -1.185 175.692 176.870 0.012 0.000 0.982 105 L CA -0.176 54.668 54.840 0.008 0.000 0.873 105 L CB 1.342 43.440 42.059 0.066 0.000 1.198 105 L HN 0.625 nan 8.230 nan 0.000 0.427 106 E N 3.599 123.825 120.200 0.043 0.000 2.280 106 E HA 0.615 4.964 4.350 -0.000 0.000 0.264 106 E C -0.478 176.174 176.600 0.086 0.000 1.064 106 E CA -0.486 55.960 56.400 0.078 0.000 0.900 106 E CB 2.231 32.014 29.700 0.138 0.000 1.123 106 E HN 0.556 nan 8.360 nan 0.000 0.418 107 I N -3.215 117.414 120.570 0.098 0.000 3.108 107 I HA 0.420 4.590 4.170 -0.000 0.000 0.312 107 I C -0.213 175.972 176.117 0.114 0.000 1.095 107 I CA -1.093 60.255 61.300 0.079 0.000 1.000 107 I CB 1.188 39.206 38.000 0.028 0.000 1.229 107 I HN 0.015 nan 8.210 nan 0.000 0.454 108 K N 2.350 122.793 120.400 0.072 0.000 2.378 108 K HA 0.411 4.731 4.320 -0.000 0.000 0.288 108 K C -0.592 175.969 176.600 -0.066 0.000 1.057 108 K CA -0.080 56.241 56.287 0.057 0.000 0.971 108 K CB 0.372 32.894 32.500 0.037 0.000 0.975 108 K HN 0.578 nan 8.250 nan 0.000 0.475 109 R N 2.478 122.831 120.500 -0.245 0.000 2.579 109 R HA 0.352 4.692 4.340 -0.000 0.000 0.260 109 R C -0.793 175.107 176.300 -0.667 0.000 1.103 109 R CA 0.420 56.287 56.100 -0.389 0.000 0.942 109 R CB 0.639 30.726 30.300 -0.354 0.000 1.251 109 R HN 0.672 nan 8.270 nan 0.000 0.450 110 A N 1.912 124.524 122.820 -0.347 0.000 5.754 110 A HA -0.128 4.192 4.320 -0.000 0.000 0.334 110 A C -0.525 176.938 177.584 -0.202 0.000 1.792 110 A CA 1.632 53.520 52.037 -0.248 0.000 0.815 110 A CB -1.235 17.641 19.000 -0.207 0.000 1.351 110 A HN 0.939 nan 8.150 nan 0.000 0.418 111 D N -2.348 118.032 120.400 -0.033 0.000 2.590 111 D HA 0.566 5.206 4.640 -0.000 0.000 0.121 111 D C -0.829 175.547 176.300 0.127 0.000 0.991 111 D CA 1.007 55.143 54.000 0.227 0.000 1.462 111 D CB -0.021 40.881 40.800 0.170 0.000 2.533 111 D HN 1.985 nan 8.370 nan 0.000 0.758 112 A N 1.111 124.049 122.820 0.197 0.000 2.612 112 A HA 0.880 5.200 4.320 -0.000 0.000 0.293 112 A C -0.965 176.771 177.584 0.252 0.000 1.075 112 A CA -0.043 52.080 52.037 0.144 0.000 0.680 112 A CB 1.329 20.389 19.000 0.100 0.000 1.279 112 A HN 0.633 nan 8.150 nan 0.000 0.411 113 A N 1.468 124.416 122.820 0.213 0.000 2.257 113 A HA 0.855 5.175 4.320 -0.000 0.000 0.289 113 A C -2.184 175.596 177.584 0.326 0.000 1.095 113 A CA -1.490 50.743 52.037 0.328 0.000 0.836 113 A CB -0.330 18.790 19.000 0.199 0.000 1.111 113 A HN 0.641 nan 8.150 nan 0.000 0.497 114 P HA 0.251 nan 4.420 nan 0.000 0.274 114 P C -0.599 176.785 177.300 0.140 0.000 1.260 114 P CA 0.128 63.364 63.100 0.226 0.000 0.793 114 P CB 0.408 32.095 31.700 -0.022 0.000 1.048 115 T N -0.032 114.601 114.554 0.131 0.000 3.008 115 T HA 0.360 4.710 4.350 -0.000 0.000 0.328 115 T C -0.096 174.657 174.700 0.087 0.000 1.020 115 T CA -0.391 61.767 62.100 0.097 0.000 1.043 115 T CB 0.452 69.386 68.868 0.110 0.000 1.010 115 T HN 0.057 nan 8.240 nan 0.000 0.466 116 V N 1.843 121.779 119.914 0.036 0.000 2.966 116 V HA 0.909 5.029 4.120 -0.000 0.000 0.317 116 V C 0.281 176.385 176.094 0.017 0.000 1.070 116 V CA -0.742 61.569 62.300 0.020 0.000 1.008 116 V CB 1.974 33.757 31.823 -0.067 0.000 1.070 116 V HN 0.812 nan 8.190 nan 0.000 0.457 117 S N 1.018 116.730 115.700 0.021 0.000 2.548 117 S HA 0.603 5.073 4.470 -0.000 0.000 0.278 117 S C -1.544 173.003 174.600 -0.090 0.000 1.150 117 S CA -0.352 57.822 58.200 -0.043 0.000 0.907 117 S CB 1.327 64.582 63.200 0.093 0.000 1.108 117 S HN 0.596 nan 8.310 nan 0.000 0.459 118 I N 3.939 124.329 120.570 -0.301 0.000 2.498 118 I HA 0.745 4.915 4.170 -0.000 0.000 0.301 118 I C -1.460 174.399 176.117 -0.430 0.000 0.984 118 I CA -0.570 60.582 61.300 -0.247 0.000 1.204 118 I CB 1.009 38.803 38.000 -0.343 0.000 1.362 118 I HN 0.605 nan 8.210 nan 0.000 0.471 119 F N 6.434 126.295 119.950 -0.148 0.000 2.563 119 F HA 0.639 5.166 4.527 -0.000 0.000 0.316 119 F C -2.271 173.502 175.800 -0.045 0.000 1.076 119 F CA -2.011 55.918 58.000 -0.119 0.000 0.921 119 F CB 1.537 40.403 39.000 -0.223 0.000 1.209 119 F HN 0.275 nan 8.300 nan 0.000 0.462 120 P HA 0.369 nan 4.420 nan 0.000 0.294 120 P C -2.717 174.592 177.300 0.016 0.000 1.294 120 P CA -1.847 61.316 63.100 0.104 0.000 0.827 120 P CB 0.624 32.433 31.700 0.182 0.000 0.992 121 P HA 0.023 nan 4.420 nan 0.000 0.263 121 P C 0.439 177.721 177.300 -0.031 0.000 1.195 121 P CA 0.344 63.340 63.100 -0.172 0.000 0.762 121 P CB 0.269 31.718 31.700 -0.419 0.000 0.799 122 S N 2.868 118.560 115.700 -0.013 0.000 2.553 122 S HA -0.070 4.400 4.470 -0.000 0.000 0.271 122 S C 1.630 176.252 174.600 0.036 0.000 1.362 122 S CA -0.027 58.187 58.200 0.022 0.000 1.010 122 S CB 0.325 63.533 63.200 0.012 0.000 0.865 122 S HN 0.491 nan 8.310 nan 0.000 0.543 123 K N 3.156 123.582 120.400 0.043 0.000 2.155 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 123 K C 1.967 178.585 176.600 0.032 0.000 1.052 123 K CA 1.593 57.907 56.287 0.045 0.000 0.948 123 K CB -0.731 31.793 32.500 0.039 0.000 0.728 123 K HN 0.745 nan 8.250 nan 0.000 0.448 124 I N 1.674 122.258 120.570 0.023 0.000 2.141 124 I HA -0.226 3.944 4.170 -0.000 0.000 0.236 124 I C 2.894 179.017 176.117 0.009 0.000 1.071 124 I CA 1.530 62.839 61.300 0.015 0.000 1.345 124 I CB -0.761 37.246 38.000 0.011 0.000 1.066 124 I HN 0.158 nan 8.210 nan 0.000 0.406 125 Q N 1.832 121.632 119.800 0.000 0.000 2.173 125 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 125 Q C 1.977 177.971 176.000 -0.010 0.000 0.989 125 Q CA 1.999 57.792 55.803 -0.016 0.000 0.872 125 Q CB -0.478 28.238 28.738 -0.038 0.000 0.909 125 Q HN 0.529 nan 8.270 nan 0.000 0.420 126 L N -0.654 120.577 121.223 0.014 0.000 2.007 126 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 126 L C 1.967 178.858 176.870 0.035 0.000 1.073 126 L CA 1.715 56.581 54.840 0.044 0.000 0.744 126 L CB -1.108 41.004 42.059 0.089 0.000 0.898 126 L HN 0.215 nan 8.230 nan 0.000 0.435 127 T N -0.427 114.144 114.554 0.028 0.000 3.154 127 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 127 T C 1.428 176.136 174.700 0.013 0.000 1.193 127 T CA 0.845 62.957 62.100 0.020 0.000 1.056 127 T CB -0.221 68.657 68.868 0.017 0.000 0.848 127 T HN 0.205 nan 8.240 nan 0.000 0.584 128 S N -0.665 115.042 115.700 0.010 0.000 2.701 128 S HA 0.454 4.924 4.470 -0.000 0.000 0.242 128 S C 1.710 176.312 174.600 0.003 0.000 1.025 128 S CA 0.034 58.236 58.200 0.004 0.000 1.016 128 S CB 0.815 64.014 63.200 -0.003 0.000 0.977 128 S HN 0.642 nan 8.310 nan 0.000 0.546 129 G N 1.396 110.203 108.800 0.012 0.000 2.205 129 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.261 129 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.261 129 G C 0.304 175.208 174.900 0.006 0.000 0.980 129 G CA -0.127 44.981 45.100 0.014 0.000 0.632 129 G HN 0.830 nan 8.290 nan 0.000 0.533 130 G N -0.564 108.231 108.800 -0.008 0.000 2.389 130 G HA2 0.779 4.739 3.960 -0.000 0.000 0.328 130 G HA3 0.779 4.739 3.960 -0.000 0.000 0.328 130 G C -0.197 174.663 174.900 -0.067 0.000 1.133 130 G CA 0.183 45.261 45.100 -0.038 0.000 0.891 130 G HN 1.596 nan 8.290 nan 0.000 0.485 131 A N 1.311 124.049 122.820 -0.135 0.000 2.702 131 A HA 0.637 4.957 4.320 -0.000 0.000 0.305 131 A C -0.041 177.332 177.584 -0.351 0.000 1.213 131 A CA -0.488 51.371 52.037 -0.296 0.000 0.745 131 A CB 0.836 19.622 19.000 -0.356 0.000 1.161 131 A HN 0.569 nan 8.150 nan 0.000 0.445 132 S N 1.299 116.824 115.700 -0.293 0.000 2.404 132 S HA 0.408 4.877 4.470 -0.000 0.000 0.309 132 S C -0.039 174.383 174.600 -0.297 0.000 1.076 132 S CA -0.347 57.695 58.200 -0.263 0.000 1.095 132 S CB 0.826 63.930 63.200 -0.160 0.000 0.972 132 S HN 0.540 nan 8.310 nan 0.000 0.484 133 V N 5.054 124.735 119.914 -0.388 0.000 2.294 133 V HA 0.314 4.433 4.120 -0.000 0.000 0.272 133 V C -0.009 175.999 176.094 -0.143 0.000 1.027 133 V CA -0.663 61.443 62.300 -0.325 0.000 0.823 133 V CB 0.659 32.154 31.823 -0.547 0.000 1.030 133 V HN 0.630 nan 8.190 nan 0.000 0.457 134 V N 3.370 123.292 119.914 0.013 0.000 2.532 134 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 134 V C 0.082 176.248 176.094 0.121 0.000 1.041 134 V CA -0.539 61.806 62.300 0.076 0.000 0.926 134 V CB 1.726 33.477 31.823 -0.120 0.000 0.992 134 V HN 0.919 nan 8.190 nan 0.000 0.457 135 c N 6.312 125.034 118.600 0.204 0.000 2.346 135 c HA 0.726 5.296 4.570 -0.000 0.000 0.326 135 c C -0.616 173.545 174.090 0.118 0.000 1.224 135 c CA -0.651 55.702 56.329 0.039 0.000 1.408 135 c CB -0.318 42.076 42.510 -0.193 0.000 2.089 135 c HN 0.656 nan 8.230 nan 0.000 0.456 136 F N 5.475 125.453 119.950 0.047 0.000 2.384 136 F HA 0.668 5.194 4.527 -0.000 0.000 0.338 136 F C 0.141 175.927 175.800 -0.024 0.000 1.103 136 F CA -1.187 56.818 58.000 0.008 0.000 1.157 136 F CB 1.084 40.109 39.000 0.041 0.000 1.167 136 F HN 0.287 nan 8.300 nan 0.000 0.529 137 L N 4.413 125.734 121.223 0.163 0.000 2.481 137 L HA 0.311 4.651 4.340 -0.000 0.000 0.255 137 L C -0.193 176.833 176.870 0.261 0.000 1.192 137 L CA -0.442 54.425 54.840 0.046 0.000 0.924 137 L CB 0.159 42.075 42.059 -0.238 0.000 1.179 137 L HN 0.449 nan 8.230 nan 0.000 0.491 138 N N 0.912 119.772 118.700 0.267 0.000 2.379 138 N HA 0.156 4.895 4.740 -0.000 0.000 0.260 138 N C 0.243 175.982 175.510 0.381 0.000 1.254 138 N CA -0.536 52.682 53.050 0.281 0.000 0.958 138 N CB 0.306 38.876 38.487 0.138 0.000 1.208 138 N HN 0.333 nan 8.380 nan 0.000 0.532 139 N N -0.428 118.379 118.700 0.179 0.000 2.726 139 N HA -0.227 4.513 4.740 -0.000 0.000 0.263 139 N C -0.704 174.927 175.510 0.200 0.000 0.947 139 N CA 0.682 53.788 53.050 0.093 0.000 0.838 139 N CB -1.540 36.986 38.487 0.065 0.000 0.923 139 N HN 0.369 nan 8.380 nan 0.000 0.559 140 F N -3.108 116.972 119.950 0.217 0.000 2.411 140 F HA 0.665 5.191 4.527 -0.000 0.000 0.324 140 F C 1.353 177.444 175.800 0.485 0.000 1.086 140 F CA -1.538 56.636 58.000 0.289 0.000 1.028 140 F CB 0.342 39.435 39.000 0.155 0.000 1.284 140 F HN -0.105 nan 8.300 nan 0.000 0.501 141 Y N 0.968 121.583 120.300 0.524 0.000 3.041 141 Y HA 0.343 4.893 4.550 -0.000 0.000 0.506 141 Y C -2.092 173.992 175.900 0.306 0.000 1.418 141 Y CA -1.829 56.489 58.100 0.362 0.000 2.086 141 Y CB -1.078 37.528 38.460 0.244 0.000 1.717 141 Y HN 0.391 nan 8.280 nan 0.000 0.695 142 P HA -0.222 nan 4.420 nan 0.000 0.252 142 P C 0.263 177.329 177.300 -0.391 0.000 1.084 142 P CA 1.409 64.200 63.100 -0.515 0.000 0.762 142 P CB 0.072 31.666 31.700 -0.178 0.000 0.657 143 K N 2.959 122.865 120.400 -0.823 0.000 2.228 143 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 143 K C 0.119 176.687 176.600 -0.054 0.000 1.045 143 K CA 1.701 57.535 56.287 -0.756 0.000 0.931 143 K CB -0.253 31.845 32.500 -0.670 0.000 0.727 143 K HN 0.609 nan 8.250 nan 0.000 0.458 144 D N 0.304 120.682 120.400 -0.037 0.000 2.277 144 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 144 D C -0.146 176.188 176.300 0.055 0.000 1.134 144 D CA -0.415 53.628 54.000 0.071 0.000 0.863 144 D CB 1.326 42.132 40.800 0.010 0.000 1.143 144 D HN 0.167 nan 8.370 nan 0.000 0.458 145 I N 0.868 121.455 120.570 0.029 0.000 3.263 145 I HA 0.442 4.612 4.170 -0.000 0.000 0.314 145 I C -1.805 174.249 176.117 -0.105 0.000 1.269 145 I CA -1.003 60.177 61.300 -0.200 0.000 0.942 145 I CB 2.328 39.958 38.000 -0.616 0.000 1.305 145 I HN 0.374 nan 8.210 nan 0.000 0.474 146 N N 3.024 121.629 118.700 -0.158 0.000 2.542 146 N HA 0.386 5.126 4.740 -0.000 0.000 0.288 146 N C -1.033 174.382 175.510 -0.158 0.000 1.115 146 N CA -0.232 52.752 53.050 -0.109 0.000 0.924 146 N CB 2.543 41.007 38.487 -0.039 0.000 1.526 146 N HN 0.420 nan 8.380 nan 0.000 0.515 147 V N 0.088 119.890 119.914 -0.186 0.000 3.234 147 V HA 0.740 4.859 4.120 -0.000 0.000 0.317 147 V C 0.051 176.048 176.094 -0.162 0.000 1.081 147 V CA -0.466 61.692 62.300 -0.236 0.000 1.037 147 V CB 1.591 33.212 31.823 -0.338 0.000 1.148 147 V HN 0.539 nan 8.190 nan 0.000 0.453 148 K N 0.386 120.659 120.400 -0.211 0.000 2.550 148 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 148 K C -2.150 174.373 176.600 -0.129 0.000 0.943 148 K CA -0.254 55.980 56.287 -0.088 0.000 0.806 148 K CB 1.638 34.106 32.500 -0.053 0.000 1.289 148 K HN 0.834 nan 8.250 nan 0.000 0.435 149 W N 4.648 125.938 121.300 -0.016 0.000 2.361 149 W HA 0.405 5.065 4.660 -0.000 0.000 0.309 149 W C 1.022 177.551 176.519 0.016 0.000 1.122 149 W CA -0.299 57.050 57.345 0.006 0.000 1.208 149 W CB 1.531 31.000 29.460 0.013 0.000 1.246 149 W HN 0.631 nan 8.180 nan 0.000 0.490 150 K N 2.430 123.021 120.400 0.319 0.000 2.214 150 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 150 K C 1.092 177.768 176.600 0.127 0.000 1.036 150 K CA 0.601 56.989 56.287 0.168 0.000 0.958 150 K CB 0.251 32.801 32.500 0.083 0.000 0.973 150 K HN 0.587 nan 8.250 nan 0.000 0.466 151 I N -0.331 120.330 120.570 0.151 0.000 4.893 151 I HA -0.504 3.666 4.170 -0.000 0.000 0.038 151 I C 0.435 176.425 176.117 -0.211 0.000 0.635 151 I CA 1.923 63.157 61.300 -0.109 0.000 0.290 151 I CB -0.898 36.977 38.000 -0.208 0.000 0.365 151 I HN 0.291 nan 8.210 nan 0.000 0.150 152 D N 0.724 120.972 120.400 -0.254 0.000 2.470 152 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 152 D C 0.444 176.686 176.300 -0.096 0.000 1.054 152 D CA 1.430 55.315 54.000 -0.192 0.000 0.896 152 D CB 1.513 42.150 40.800 -0.271 0.000 1.118 152 D HN 0.569 nan 8.370 nan 0.000 0.497 153 G N -0.290 108.462 108.800 -0.079 0.000 2.733 153 G HA2 0.448 4.408 3.960 -0.000 0.000 0.297 153 G HA3 0.448 4.408 3.960 -0.000 0.000 0.297 153 G C -1.347 173.549 174.900 -0.006 0.000 1.452 153 G CA -0.241 44.841 45.100 -0.030 0.000 0.940 153 G HN -0.057 nan 8.290 nan 0.000 0.547 154 S N -0.247 115.464 115.700 0.019 0.000 2.679 154 S HA 0.268 4.738 4.470 -0.000 0.000 0.326 154 S C -0.010 174.618 174.600 0.047 0.000 0.851 154 S CA -0.118 58.107 58.200 0.041 0.000 0.787 154 S CB 1.406 64.650 63.200 0.072 0.000 1.027 154 S HN 0.820 nan 8.310 nan 0.000 0.496 155 E N 3.086 123.310 120.200 0.039 0.000 2.354 155 E HA 0.249 4.598 4.350 -0.000 0.000 0.203 155 E C 0.368 176.993 176.600 0.041 0.000 0.841 155 E CA 0.104 56.524 56.400 0.034 0.000 1.046 155 E CB 0.447 30.159 29.700 0.021 0.000 1.040 155 E HN 0.652 nan 8.360 nan 0.000 0.504 156 R N 0.854 121.379 120.500 0.042 0.000 2.541 156 R HA 0.270 4.610 4.340 -0.000 0.000 0.254 156 R C -0.090 176.244 176.300 0.056 0.000 1.130 156 R CA -0.629 55.497 56.100 0.043 0.000 1.152 156 R CB 0.374 30.694 30.300 0.034 0.000 1.222 156 R HN -0.004 nan 8.270 nan 0.000 0.579 157 Q N 0.791 120.622 119.800 0.051 0.000 2.352 157 Q HA -0.114 4.226 4.340 -0.000 0.000 0.326 157 Q C -0.189 175.838 176.000 0.046 0.000 1.135 157 Q CA 1.001 56.836 55.803 0.054 0.000 1.000 157 Q CB 0.247 29.011 28.738 0.044 0.000 1.237 157 Q HN 0.481 nan 8.270 nan 0.000 0.409 158 N N -0.608 118.115 118.700 0.040 0.000 3.490 158 N HA 0.417 5.157 4.740 -0.000 0.000 0.213 158 N C -0.261 175.243 175.510 -0.009 0.000 1.237 158 N CA 0.379 53.439 53.050 0.016 0.000 1.142 158 N CB 0.584 39.075 38.487 0.007 0.000 1.246 158 N HN 0.531 nan 8.380 nan 0.000 0.684 159 G N 0.723 109.498 108.800 -0.041 0.000 5.374 159 G HA2 0.368 4.328 3.960 -0.000 0.000 0.198 159 G HA3 0.368 4.328 3.960 -0.000 0.000 0.198 159 G C -0.828 174.012 174.900 -0.099 0.000 0.812 159 G CA -0.130 44.935 45.100 -0.058 0.000 0.614 159 G HN 0.304 nan 8.290 nan 0.000 0.357 160 V N -1.421 118.457 119.914 -0.059 0.000 2.966 160 V HA 0.926 5.046 4.120 -0.000 0.000 0.317 160 V C -0.321 175.777 176.094 0.006 0.000 1.070 160 V CA -1.208 61.062 62.300 -0.050 0.000 1.008 160 V CB 2.039 33.901 31.823 0.064 0.000 1.070 160 V HN 0.171 nan 8.190 nan 0.000 0.457 161 L N 2.773 124.007 121.223 0.017 0.000 2.455 161 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 161 L C -0.900 175.980 176.870 0.016 0.000 0.968 161 L CA -0.597 54.260 54.840 0.028 0.000 0.827 161 L CB 2.412 44.483 42.059 0.020 0.000 1.317 161 L HN 0.829 nan 8.230 nan 0.000 0.407 162 N N 1.212 119.905 118.700 -0.011 0.000 2.380 162 N HA 0.686 5.426 4.740 -0.000 0.000 0.290 162 N C -1.174 174.314 175.510 -0.036 0.000 1.236 162 N CA -0.717 52.232 53.050 -0.168 0.000 0.780 162 N CB 2.310 40.483 38.487 -0.522 0.000 1.438 162 N HN 0.540 nan 8.380 nan 0.000 0.491 163 S N -0.949 114.698 115.700 -0.087 0.000 2.333 163 S HA 0.247 4.717 4.470 -0.000 0.000 0.208 163 S C -0.729 174.094 174.600 0.371 0.000 0.911 163 S CA -1.049 57.345 58.200 0.324 0.000 1.075 163 S CB -0.242 63.075 63.200 0.195 0.000 1.293 163 S HN 0.559 nan 8.310 nan 0.000 0.396 164 W N 2.152 123.493 121.300 0.069 0.000 1.902 164 W HA 0.479 5.139 4.660 -0.000 0.000 0.360 164 W C 1.103 177.661 176.519 0.065 0.000 1.414 164 W CA -0.108 57.295 57.345 0.097 0.000 1.457 164 W CB 0.264 29.792 29.460 0.114 0.000 1.279 164 W HN 0.677 nan 8.180 nan 0.000 0.665 165 T N -1.992 112.765 114.554 0.339 0.000 2.864 165 T HA 0.217 4.567 4.350 -0.000 0.000 0.289 165 T C -0.622 174.175 174.700 0.162 0.000 1.082 165 T CA -0.943 61.259 62.100 0.171 0.000 1.009 165 T CB 1.764 70.683 68.868 0.084 0.000 1.234 165 T HN 0.334 nan 8.240 nan 0.000 0.526 166 D N 1.340 121.777 120.400 0.062 0.000 2.283 166 D HA 0.145 4.785 4.640 -0.000 0.000 0.248 166 D C 0.131 176.355 176.300 -0.128 0.000 1.072 166 D CA -0.415 53.597 54.000 0.020 0.000 0.929 166 D CB 0.868 41.658 40.800 -0.016 0.000 1.182 166 D HN 0.720 nan 8.370 nan 0.000 0.433 167 Q N 1.585 121.236 119.800 -0.248 0.000 2.549 167 Q HA -0.135 4.205 4.340 -0.000 0.000 0.347 167 Q C 0.175 175.980 176.000 -0.325 0.000 1.081 167 Q CA 0.468 55.934 55.803 -0.562 0.000 1.093 167 Q CB 0.444 28.971 28.738 -0.352 0.000 1.067 167 Q HN 0.385 nan 8.270 nan 0.000 0.398 168 D N 2.327 122.519 120.400 -0.347 0.000 2.346 168 D HA -0.051 4.589 4.640 -0.000 0.000 0.236 168 D C 0.184 176.395 176.300 -0.148 0.000 1.259 168 D CA 0.494 54.372 54.000 -0.203 0.000 0.898 168 D CB 0.918 41.605 40.800 -0.188 0.000 1.178 168 D HN 0.685 nan 8.370 nan 0.000 0.457 169 S N 1.602 117.241 115.700 -0.102 0.000 2.380 169 S HA -0.221 4.249 4.470 -0.000 0.000 0.213 169 S C 1.511 176.067 174.600 -0.072 0.000 1.037 169 S CA 1.722 59.878 58.200 -0.073 0.000 1.034 169 S CB -0.242 62.926 63.200 -0.052 0.000 1.022 169 S HN 0.599 nan 8.310 nan 0.000 0.418 170 K N 1.017 121.377 120.400 -0.066 0.000 2.367 170 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 170 K C 0.832 177.387 176.600 -0.076 0.000 1.027 170 K CA 0.567 56.818 56.287 -0.061 0.000 1.075 170 K CB -0.046 32.428 32.500 -0.043 0.000 0.845 170 K HN 0.137 nan 8.250 nan 0.000 0.529 171 D N 0.851 121.193 120.400 -0.097 0.000 2.323 171 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 171 D C -0.203 176.001 176.300 -0.160 0.000 0.973 171 D CA 0.708 54.640 54.000 -0.113 0.000 0.890 171 D CB 0.316 41.049 40.800 -0.111 0.000 1.011 171 D HN 0.098 nan 8.370 nan 0.000 0.499 172 S N 0.278 115.861 115.700 -0.195 0.000 3.477 172 S HA -0.178 4.292 4.470 -0.000 0.000 0.357 172 S C 0.698 175.092 174.600 -0.343 0.000 1.083 172 S CA 0.976 59.028 58.200 -0.247 0.000 1.042 172 S CB -2.080 61.027 63.200 -0.155 0.000 0.911 172 S HN 0.544 nan 8.310 nan 0.000 0.490 173 T N -1.894 112.422 114.554 -0.396 0.000 2.864 173 T HA 0.825 5.175 4.350 -0.000 0.000 0.276 173 T C -0.199 174.021 174.700 -0.801 0.000 1.006 173 T CA -0.737 61.164 62.100 -0.332 0.000 0.970 173 T CB 1.033 69.814 68.868 -0.145 0.000 1.420 173 T HN 0.265 nan 8.240 nan 0.000 0.601 174 Y N -1.514 118.522 120.300 -0.440 0.000 2.677 174 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 174 Y C -0.264 175.273 175.900 -0.605 0.000 1.154 174 Y CA -1.209 56.549 58.100 -0.569 0.000 1.070 174 Y CB 2.382 40.394 38.460 -0.747 0.000 1.294 174 Y HN 0.790 nan 8.280 nan 0.000 0.475 175 S N 1.426 117.136 115.700 0.017 0.000 2.537 175 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 175 S C -1.193 173.622 174.600 0.359 0.000 1.142 175 S CA -0.842 57.543 58.200 0.309 0.000 0.870 175 S CB 2.171 65.426 63.200 0.093 0.000 1.112 175 S HN 0.642 nan 8.310 nan 0.000 0.466 176 M N 1.561 121.344 119.600 0.305 0.000 2.745 176 M HA 0.727 5.207 4.480 -0.000 0.000 0.290 176 M C -1.499 174.777 176.300 -0.039 0.000 1.262 176 M CA -0.529 54.784 55.300 0.022 0.000 0.795 176 M CB 2.264 34.720 32.600 -0.240 0.000 1.758 176 M HN 0.702 nan 8.290 nan 0.000 0.461 177 S N 1.054 116.675 115.700 -0.131 0.000 2.614 177 S HA 0.496 4.966 4.470 -0.000 0.000 0.259 177 S C -1.622 172.974 174.600 -0.008 0.000 1.118 177 S CA -0.534 57.680 58.200 0.023 0.000 1.065 177 S CB 1.213 64.464 63.200 0.086 0.000 1.121 177 S HN 0.634 nan 8.310 nan 0.000 0.458 178 S N 3.094 118.831 115.700 0.062 0.000 2.578 178 S HA 0.808 5.277 4.470 -0.000 0.000 0.283 178 S C -0.546 174.233 174.600 0.298 0.000 1.195 178 S CA -0.498 57.810 58.200 0.179 0.000 1.050 178 S CB 1.610 64.981 63.200 0.284 0.000 1.012 178 S HN 0.791 nan 8.310 nan 0.000 0.511 179 T N 2.762 117.434 114.554 0.196 0.000 2.991 179 T HA 0.376 4.726 4.350 -0.000 0.000 0.303 179 T C -1.393 173.187 174.700 -0.201 0.000 1.015 179 T CA -0.501 61.624 62.100 0.041 0.000 1.007 179 T CB 1.232 70.102 68.868 0.003 0.000 1.034 179 T HN 0.328 nan 8.240 nan 0.000 0.446 180 L N 4.545 125.468 121.223 -0.499 0.000 2.262 180 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 180 L C 0.084 176.679 176.870 -0.458 0.000 1.035 180 L CA -0.089 54.323 54.840 -0.713 0.000 0.820 180 L CB 0.620 41.865 42.059 -1.356 0.000 1.204 180 L HN 0.824 nan 8.230 nan 0.000 0.424 181 T N 4.186 118.552 114.554 -0.313 0.000 2.772 181 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 181 T C -0.157 174.436 174.700 -0.178 0.000 0.994 181 T CA -0.628 61.336 62.100 -0.225 0.000 0.951 181 T CB 0.829 69.610 68.868 -0.146 0.000 0.933 181 T HN 0.463 nan 8.240 nan 0.000 0.447 182 L N 1.839 122.961 121.223 -0.168 0.000 2.277 182 L HA 0.651 4.991 4.340 -0.000 0.000 0.254 182 L C 0.474 177.326 176.870 -0.030 0.000 1.044 182 L CA -1.473 53.319 54.840 -0.079 0.000 0.842 182 L CB 2.300 44.334 42.059 -0.043 0.000 1.422 182 L HN 0.762 nan 8.230 nan 0.000 0.422 183 T N -2.538 112.027 114.554 0.018 0.000 2.919 183 T HA 0.073 4.423 4.350 -0.000 0.000 0.302 183 T C 0.839 175.586 174.700 0.079 0.000 1.031 183 T CA -0.536 61.584 62.100 0.033 0.000 1.127 183 T CB 1.336 70.225 68.868 0.034 0.000 0.952 183 T HN 0.713 nan 8.240 nan 0.000 0.540 184 K N 1.872 122.317 120.400 0.075 0.000 2.077 184 K HA -0.277 4.042 4.320 -0.000 0.000 0.213 184 K C 1.271 177.945 176.600 0.125 0.000 1.051 184 K CA 2.363 58.726 56.287 0.126 0.000 0.929 184 K CB -0.290 32.254 32.500 0.075 0.000 0.715 184 K HN 0.741 nan 8.250 nan 0.000 0.451 185 D N 0.420 120.860 120.400 0.066 0.000 2.077 185 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 185 D C 1.847 178.172 176.300 0.042 0.000 0.989 185 D CA 1.223 55.240 54.000 0.030 0.000 0.831 185 D CB -0.531 40.278 40.800 0.014 0.000 0.979 185 D HN 0.449 nan 8.370 nan 0.000 0.449 186 E N -0.502 119.742 120.200 0.073 0.000 2.273 186 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 186 E C 1.869 178.599 176.600 0.217 0.000 1.002 186 E CA 0.664 57.127 56.400 0.106 0.000 0.828 186 E CB -0.042 29.723 29.700 0.107 0.000 0.747 186 E HN 0.294 nan 8.360 nan 0.000 0.491 187 Y N 1.255 121.608 120.300 0.088 0.000 2.231 187 Y HA 0.045 4.594 4.550 -0.000 0.000 0.294 187 Y C 0.881 176.883 175.900 0.169 0.000 1.120 187 Y CA 1.155 59.347 58.100 0.154 0.000 1.141 187 Y CB 0.089 38.559 38.460 0.016 0.000 1.022 187 Y HN -0.082 nan 8.280 nan 0.000 0.523 188 E N 0.940 121.036 120.200 -0.174 0.000 2.379 188 E HA -0.014 4.336 4.350 -0.000 0.000 0.209 188 E C 1.266 177.762 176.600 -0.174 0.000 1.284 188 E CA -0.079 56.152 56.400 -0.282 0.000 1.333 188 E CB 0.070 29.652 29.700 -0.196 0.000 1.307 188 E HN 0.352 nan 8.360 nan 0.000 0.441 189 R N 0.155 120.567 120.500 -0.147 0.000 2.123 189 R HA 0.053 4.393 4.340 -0.000 0.000 0.209 189 R C 0.148 176.095 176.300 -0.589 0.000 1.078 189 R CA 1.046 56.926 56.100 -0.366 0.000 1.028 189 R CB 0.417 30.468 30.300 -0.415 0.000 0.939 189 R HN 0.215 nan 8.270 nan 0.000 0.463 190 H N -2.462 116.573 119.070 -0.059 0.000 2.931 190 H HA 0.328 4.883 4.556 -0.000 0.000 0.331 190 H C -0.853 174.376 175.328 -0.165 0.000 1.273 190 H CA -0.986 54.980 56.048 -0.136 0.000 1.171 190 H CB 0.749 30.393 29.762 -0.197 0.000 1.898 190 H HN 0.187 nan 8.280 nan 0.000 0.562 191 N N -0.972 117.688 118.700 -0.066 0.000 2.377 191 N HA 0.189 4.929 4.740 -0.000 0.000 0.259 191 N C -1.238 174.160 175.510 -0.186 0.000 1.332 191 N CA -0.468 52.518 53.050 -0.106 0.000 0.877 191 N CB 0.850 39.253 38.487 -0.140 0.000 1.299 191 N HN 0.373 nan 8.380 nan 0.000 0.501 192 S N 0.420 115.927 115.700 -0.322 0.000 2.498 192 S HA 0.364 4.834 4.470 -0.000 0.000 0.324 192 S C -1.213 173.131 174.600 -0.426 0.000 1.071 192 S CA -0.526 57.533 58.200 -0.235 0.000 1.113 192 S CB -0.033 63.041 63.200 -0.210 0.000 0.976 192 S HN 0.333 nan 8.310 nan 0.000 0.462 193 Y N 1.460 121.993 120.300 0.388 0.000 2.541 193 Y HA 0.287 4.837 4.550 -0.000 0.000 0.350 193 Y C 0.453 176.560 175.900 0.345 0.000 1.075 193 Y CA -0.854 57.498 58.100 0.421 0.000 1.302 193 Y CB 1.192 39.966 38.460 0.523 0.000 1.094 193 Y HN 0.729 nan 8.280 nan 0.000 0.579 194 T N -1.890 112.861 114.554 0.329 0.000 2.907 194 T HA 0.476 4.825 4.350 -0.000 0.000 0.284 194 T C -0.342 174.334 174.700 -0.041 0.000 1.004 194 T CA -0.716 61.448 62.100 0.106 0.000 1.063 194 T CB 1.773 70.661 68.868 0.033 0.000 0.992 194 T HN 0.568 nan 8.240 nan 0.000 0.483 195 c N 2.678 121.084 118.600 -0.323 0.000 2.351 195 c HA 0.523 5.093 4.570 -0.000 0.000 0.326 195 c C -0.192 173.649 174.090 -0.416 0.000 1.272 195 c CA -0.492 55.418 56.329 -0.698 0.000 1.650 195 c CB -0.014 41.994 42.510 -0.837 0.000 2.257 195 c HN 0.995 nan 8.230 nan 0.000 0.505 196 E N 3.962 123.924 120.200 -0.397 0.000 2.101 196 E HA 0.430 4.780 4.350 -0.000 0.000 0.260 196 E C -0.454 175.997 176.600 -0.248 0.000 0.897 196 E CA -0.086 56.164 56.400 -0.249 0.000 0.744 196 E CB 1.537 31.139 29.700 -0.163 0.000 1.140 196 E HN 0.831 nan 8.360 nan 0.000 0.419 197 A N 3.101 125.785 122.820 -0.228 0.000 2.302 197 A HA 0.323 4.643 4.320 -0.000 0.000 0.295 197 A C 0.076 177.567 177.584 -0.155 0.000 1.235 197 A CA -0.181 51.718 52.037 -0.231 0.000 0.876 197 A CB 0.360 19.217 19.000 -0.239 0.000 1.133 197 A HN 0.371 nan 8.150 nan 0.000 0.533 198 T N 3.278 117.743 114.554 -0.147 0.000 2.756 198 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 198 T C -0.387 174.305 174.700 -0.015 0.000 0.985 198 T CA 0.041 62.101 62.100 -0.067 0.000 0.955 198 T CB 0.234 69.069 68.868 -0.056 0.000 0.930 198 T HN 0.788 nan 8.240 nan 0.000 0.451 199 H N 1.154 120.179 119.070 -0.075 0.000 2.855 199 H HA 0.401 4.957 4.556 -0.000 0.000 0.363 199 H C 1.046 176.365 175.328 -0.014 0.000 1.185 199 H CA -0.975 55.043 56.048 -0.050 0.000 1.174 199 H CB 1.711 31.447 29.762 -0.043 0.000 1.857 199 H HN 0.502 nan 8.280 nan 0.000 0.565 200 K N 0.729 121.176 120.400 0.079 0.000 2.365 200 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 200 K C 1.464 177.910 176.600 -0.256 0.000 1.045 200 K CA 1.321 57.544 56.287 -0.107 0.000 0.962 200 K CB 0.024 32.466 32.500 -0.097 0.000 0.759 200 K HN 0.531 nan 8.250 nan 0.000 0.469 201 T N -0.343 113.901 114.554 -0.517 0.000 2.545 201 T HA -0.110 4.239 4.350 -0.000 0.000 0.261 201 T C 0.779 175.422 174.700 -0.096 0.000 1.097 201 T CA 1.650 63.575 62.100 -0.292 0.000 1.189 201 T CB -0.135 68.609 68.868 -0.207 0.000 0.863 201 T HN 0.286 nan 8.240 nan 0.000 0.405 202 S N -1.442 114.237 115.700 -0.035 0.000 2.638 202 S HA 0.476 4.946 4.470 -0.000 0.000 0.302 202 S C 1.180 175.778 174.600 -0.003 0.000 1.096 202 S CA -0.171 58.021 58.200 -0.013 0.000 0.953 202 S CB 1.637 64.836 63.200 -0.001 0.000 1.107 202 S HN 0.508 nan 8.310 nan 0.000 0.503 203 T N 1.273 115.824 114.554 -0.004 0.000 2.851 203 T HA 0.075 4.425 4.350 -0.000 0.000 0.262 203 T C 0.806 175.504 174.700 -0.003 0.000 1.043 203 T CA 0.665 62.763 62.100 -0.003 0.000 1.140 203 T CB -0.245 68.621 68.868 -0.004 0.000 0.872 203 T HN 0.393 nan 8.240 nan 0.000 0.446 204 S N 3.462 119.158 115.700 -0.005 0.000 2.411 204 S HA 0.249 4.719 4.470 -0.000 0.000 0.304 204 S C -2.263 172.328 174.600 -0.015 0.000 1.098 204 S CA -1.389 56.804 58.200 -0.010 0.000 1.068 204 S CB 0.387 63.581 63.200 -0.010 0.000 1.032 204 S HN 0.276 nan 8.310 nan 0.000 0.511 205 P HA -0.079 nan 4.420 nan 0.000 0.225 205 P C -0.192 177.075 177.300 -0.055 0.000 1.054 205 P CA 0.169 63.244 63.100 -0.041 0.000 1.244 205 P CB -0.642 31.027 31.700 -0.052 0.000 1.310 206 I N 2.699 123.241 120.570 -0.046 0.000 3.508 206 I HA -0.189 3.980 4.170 -0.000 0.000 0.330 206 I C 1.325 177.390 176.117 -0.088 0.000 1.258 206 I CA 0.650 61.917 61.300 -0.054 0.000 1.416 206 I CB -0.277 37.696 38.000 -0.046 0.000 1.396 206 I HN 0.173 nan 8.210 nan 0.000 0.485 207 V N 8.119 127.984 119.914 -0.081 0.000 2.716 207 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 207 V C -0.013 176.012 176.094 -0.115 0.000 1.053 207 V CA -0.310 61.927 62.300 -0.104 0.000 0.984 207 V CB 1.661 33.438 31.823 -0.077 0.000 1.021 207 V HN 0.622 nan 8.190 nan 0.000 0.467 208 K N 3.022 123.329 120.400 -0.156 0.000 2.557 208 K HA 0.568 4.888 4.320 -0.000 0.000 0.261 208 K C -0.459 175.993 176.600 -0.246 0.000 0.932 208 K CA -0.026 56.149 56.287 -0.186 0.000 0.829 208 K CB 1.845 34.229 32.500 -0.193 0.000 1.358 208 K HN 0.763 nan 8.250 nan 0.000 0.430 209 S N 0.884 116.380 115.700 -0.338 0.000 7.068 209 S HA 0.265 4.735 4.470 -0.000 0.000 0.060 209 S C -1.414 172.472 174.600 -1.190 0.000 1.412 209 S CA -0.176 57.643 58.200 -0.635 0.000 1.149 209 S CB -0.005 63.082 63.200 -0.189 0.000 1.418 209 S HN 0.427 nan 8.310 nan 0.000 0.543 210 F N 2.507 122.461 119.950 0.006 0.000 2.632 210 F HA 0.469 4.996 4.527 -0.000 0.000 0.378 210 F C -0.428 175.369 175.800 -0.005 0.000 1.478 210 F CA -0.737 57.264 58.000 0.002 0.000 1.089 210 F CB 0.123 39.137 39.000 0.024 0.000 1.917 210 F HN 0.133 nan 8.300 nan 0.000 0.538 211 N N 2.589 121.320 118.700 0.052 0.000 3.178 211 N HA 0.294 5.034 4.740 -0.000 0.000 0.300 211 N C -0.176 175.355 175.510 0.034 0.000 1.242 211 N CA 0.238 53.307 53.050 0.032 0.000 1.192 211 N CB 0.059 38.538 38.487 -0.012 0.000 1.463 211 N HN 0.257 nan 8.380 nan 0.000 0.539 212 R N 0.082 120.617 120.500 0.059 0.000 2.789 212 R HA 0.254 4.594 4.340 -0.000 0.000 0.279 212 R C -1.002 175.326 176.300 0.047 0.000 1.010 212 R CA -0.693 55.434 56.100 0.044 0.000 0.855 212 R CB 0.416 30.740 30.300 0.040 0.000 1.312 212 R HN 0.326 nan 8.270 nan 0.000 0.479 213 N N 0.000 118.719 118.700 0.031 0.000 1.763 213 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 213 N CA 0.000 53.064 53.050 0.023 0.000 0.885 213 N CB 0.000 38.496 38.487 0.014 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667