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 1bvs_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPVXXXXXX XXXXXXXNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 I N 2.891 123.493 120.570 0.054 0.000 2.396 2 I HA 0.132 4.302 4.170 0.000 0.000 0.289 2 I C -0.067 176.275 176.117 0.375 0.000 1.056 2 I CA -0.147 61.210 61.300 0.095 0.000 1.365 2 I CB 0.989 38.996 38.000 0.013 0.000 1.407 2 I HN 0.386 nan 8.210 nan 0.000 0.509 3 F N 3.378 123.312 119.950 -0.026 0.000 2.515 3 F HA 0.082 4.609 4.527 0.000 0.000 0.267 3 F C 1.813 177.608 175.800 -0.008 0.000 0.923 3 F CA 0.135 58.134 58.000 -0.002 0.000 1.107 3 F CB -0.726 38.275 39.000 0.002 0.000 1.175 3 F HN 0.435 nan 8.300 nan 0.000 0.742 4 S N -0.220 115.592 115.700 0.187 0.000 2.602 4 S HA 0.422 4.892 4.470 0.000 0.000 0.257 4 S C -0.223 174.377 174.600 0.001 0.000 1.250 4 S CA 0.155 58.395 58.200 0.067 0.000 0.986 4 S CB 1.231 64.466 63.200 0.059 0.000 1.040 4 S HN 0.071 nan 8.310 nan 0.000 0.562 5 V N 0.937 120.832 119.914 -0.031 0.000 5.714 5 V HA 0.236 4.356 4.120 0.000 0.000 0.625 5 V C 0.125 176.196 176.094 -0.039 0.000 1.821 5 V CA -0.534 61.713 62.300 -0.088 0.000 3.295 5 V CB -0.380 31.341 31.823 -0.168 0.000 0.189 5 V HN 0.872 nan 8.190 nan 0.000 0.541 6 R N 0.827 121.319 120.500 -0.013 0.000 2.811 6 R HA 0.502 4.842 4.340 0.000 0.000 0.265 6 R C 0.801 177.110 176.300 0.015 0.000 1.026 6 R CA 1.604 57.705 56.100 0.002 0.000 1.142 6 R CB 0.869 31.174 30.300 0.007 0.000 1.027 6 R HN 0.777 nan 8.270 nan 0.000 0.465 7 G N 0.871 109.682 108.800 0.019 0.000 2.367 7 G HA2 -0.015 3.945 3.960 0.000 0.000 0.272 7 G HA3 -0.015 3.945 3.960 0.000 0.000 0.272 7 G C -1.760 173.151 174.900 0.020 0.000 1.271 7 G CA -0.566 44.553 45.100 0.031 0.000 0.893 7 G HN 0.606 nan 8.290 nan 0.000 0.485 8 E N 0.047 120.260 120.200 0.021 0.000 2.145 8 E HA 0.546 4.896 4.350 0.000 0.000 0.270 8 E C -0.371 176.230 176.600 0.002 0.000 0.906 8 E CA -0.736 55.668 56.400 0.008 0.000 0.761 8 E CB 1.775 31.478 29.700 0.006 0.000 1.116 8 E HN 0.378 nan 8.360 nan 0.000 0.408 9 V N 6.507 126.415 119.914 -0.009 0.000 2.475 9 V HA -0.102 4.018 4.120 0.000 0.000 0.292 9 V C 1.238 177.317 176.094 -0.025 0.000 1.003 9 V CA 0.697 62.984 62.300 -0.022 0.000 1.120 9 V CB 0.182 31.986 31.823 -0.032 0.000 0.937 9 V HN 0.861 nan 8.190 nan 0.000 0.476 10 L N 3.310 124.515 121.223 -0.030 0.000 2.463 10 L HA 0.347 4.687 4.340 0.000 0.000 0.219 10 L C 0.635 177.479 176.870 -0.042 0.000 1.088 10 L CA 0.573 55.396 54.840 -0.029 0.000 0.849 10 L CB 0.200 42.245 42.059 -0.023 0.000 1.012 10 L HN 0.611 nan 8.230 nan 0.000 0.468 11 E N -0.329 119.828 120.200 -0.071 0.000 2.390 11 E HA 0.479 4.829 4.350 0.000 0.000 0.280 11 E C -1.467 175.044 176.600 -0.148 0.000 0.992 11 E CA -0.326 56.020 56.400 -0.092 0.000 0.790 11 E CB 3.424 33.068 29.700 -0.093 0.000 1.248 11 E HN -0.337 nan 8.360 nan 0.000 0.447 12 V N 0.491 120.328 119.914 -0.128 0.000 2.532 12 V HA 0.722 4.842 4.120 0.000 0.000 0.294 12 V C -0.105 175.935 176.094 -0.090 0.000 1.036 12 V CA -0.667 61.548 62.300 -0.141 0.000 0.876 12 V CB 1.255 33.028 31.823 -0.083 0.000 1.012 12 V HN 0.837 nan 8.190 nan 0.000 0.432 13 A N 3.655 126.418 122.820 -0.096 0.000 2.624 13 A HA 0.909 5.229 4.320 0.000 0.000 0.267 13 A C 0.505 178.122 177.584 0.055 0.000 1.282 13 A CA -0.416 51.660 52.037 0.066 0.000 0.934 13 A CB 0.589 19.774 19.000 0.308 0.000 1.510 13 A HN 0.585 nan 8.150 nan 0.000 0.477 14 L N 0.275 121.547 121.223 0.081 0.000 2.249 14 L HA 0.073 4.413 4.340 0.000 0.000 0.207 14 L C 1.076 177.977 176.870 0.052 0.000 1.090 14 L CA 1.923 56.788 54.840 0.043 0.000 0.802 14 L CB -0.678 41.399 42.059 0.030 0.000 0.947 14 L HN 0.822 nan 8.230 nan 0.000 0.453 15 D N -1.348 119.117 120.400 0.108 0.000 2.643 15 D HA 0.129 4.769 4.640 0.000 0.000 0.244 15 D C 0.063 176.473 176.300 0.183 0.000 1.257 15 D CA -0.221 53.832 54.000 0.089 0.000 0.831 15 D CB -0.325 40.501 40.800 0.044 0.000 1.043 15 D HN 0.607 nan 8.370 nan 0.000 0.488 16 H N -3.554 115.495 119.070 -0.035 0.000 2.884 16 H HA 0.580 5.136 4.556 0.000 0.000 0.251 16 H C -2.098 173.211 175.328 -0.031 0.000 1.419 16 H CA -0.833 55.194 56.048 -0.034 0.000 1.201 16 H CB 0.358 30.112 29.762 -0.013 0.000 1.795 16 H HN 0.129 nan 8.280 nan 0.000 0.438 17 A N 0.351 122.967 122.820 -0.339 0.000 2.534 17 A HA 0.780 5.100 4.320 0.000 0.000 0.300 17 A C -1.211 176.234 177.584 -0.230 0.000 1.223 17 A CA -0.294 51.517 52.037 -0.377 0.000 0.666 17 A CB 1.385 20.274 19.000 -0.186 0.000 1.316 17 A HN 1.634 nan 8.150 nan 0.000 0.468 18 V N -0.948 118.882 119.914 -0.139 0.000 2.559 18 V HA 0.601 4.721 4.120 0.000 0.000 0.289 18 V C -1.245 174.849 176.094 -0.001 0.000 1.036 18 V CA -0.684 61.592 62.300 -0.040 0.000 0.887 18 V CB 0.876 32.673 31.823 -0.044 0.000 1.022 18 V HN 0.677 nan 8.190 nan 0.000 0.442 19 I N 3.264 123.868 120.570 0.056 0.000 2.353 19 I HA 0.559 4.729 4.170 0.000 0.000 0.293 19 I C 0.390 176.586 176.117 0.132 0.000 0.992 19 I CA -0.508 60.834 61.300 0.069 0.000 1.268 19 I CB 1.529 39.569 38.000 0.066 0.000 1.387 19 I HN 1.061 nan 8.210 nan 0.000 0.478 20 E N 5.359 125.606 120.200 0.078 0.000 2.055 20 E HA 0.656 5.006 4.350 0.000 0.000 0.274 20 E C -1.197 175.459 176.600 0.093 0.000 0.949 20 E CA -0.663 55.777 56.400 0.066 0.000 0.775 20 E CB 1.181 30.889 29.700 0.012 0.000 1.097 20 E HN 0.738 nan 8.360 nan 0.000 0.404 21 A N 3.734 126.657 122.820 0.172 0.000 2.330 21 A HA 0.672 4.992 4.320 0.000 0.000 0.327 21 A C 0.467 178.128 177.584 0.129 0.000 1.155 21 A CA -0.243 51.885 52.037 0.150 0.000 0.803 21 A CB 1.015 20.128 19.000 0.189 0.000 1.208 21 A HN 1.480 nan 8.150 nan 0.000 0.477 22 A N 1.186 124.052 122.820 0.077 0.000 2.415 22 A HA 0.208 4.528 4.320 0.000 0.000 0.292 22 A C 2.043 179.645 177.584 0.030 0.000 1.452 22 A CA 1.707 53.776 52.037 0.053 0.000 0.750 22 A CB -1.663 17.377 19.000 0.068 0.000 1.099 22 A HN 3.109 nan 8.150 nan 0.000 0.391 23 G N -1.779 107.030 108.800 0.015 0.000 2.494 23 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 23 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 23 G C 0.363 175.236 174.900 -0.045 0.000 1.025 23 G CA 0.997 46.090 45.100 -0.011 0.000 0.638 23 G HN 1.542 nan 8.290 nan 0.000 0.544 24 I N 2.343 122.874 120.570 -0.065 0.000 2.352 24 I HA 0.528 4.698 4.170 0.000 0.000 0.290 24 I C 1.087 177.042 176.117 -0.270 0.000 1.036 24 I CA 0.558 61.731 61.300 -0.211 0.000 1.336 24 I CB 1.420 39.224 38.000 -0.325 0.000 1.407 24 I HN 0.197 nan 8.210 nan 0.000 0.497 25 G N 6.343 114.992 108.800 -0.252 0.000 2.329 25 G HA2 0.387 4.347 3.960 0.000 0.000 0.309 25 G HA3 0.387 4.347 3.960 0.000 0.000 0.309 25 G C -1.062 173.697 174.900 -0.234 0.000 1.110 25 G CA -0.237 44.774 45.100 -0.148 0.000 0.923 25 G HN 0.360 nan 8.290 nan 0.000 0.430 26 Y N 1.229 121.521 120.300 -0.013 0.000 2.308 26 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 26 Y C 1.174 177.064 175.900 -0.017 0.000 1.111 26 Y CA -0.731 57.360 58.100 -0.014 0.000 1.179 26 Y CB 1.498 39.949 38.460 -0.015 0.000 1.201 26 Y HN 0.392 nan 8.280 nan 0.000 0.483 27 R N 3.499 124.085 120.500 0.143 0.000 3.956 27 R HA 0.241 4.581 4.340 0.000 0.000 0.237 27 R C -1.231 175.123 176.300 0.090 0.000 1.552 27 R CA -0.226 55.940 56.100 0.109 0.000 1.529 27 R CB -0.169 30.197 30.300 0.109 0.000 1.376 27 R HN 0.586 nan 8.270 nan 0.000 0.733 28 V N 5.086 125.037 119.914 0.061 0.000 2.488 28 V HA 0.132 4.252 4.120 0.000 0.000 0.277 28 V C -0.537 175.563 176.094 0.011 0.000 1.046 28 V CA -0.667 61.633 62.300 -0.001 0.000 0.986 28 V CB 0.978 32.782 31.823 -0.032 0.000 0.989 28 V HN 0.726 nan 8.190 nan 0.000 0.475 29 N N 6.766 125.487 118.700 0.035 0.000 2.492 29 N HA 0.836 5.576 4.740 0.000 0.000 0.289 29 N C -0.372 175.129 175.510 -0.016 0.000 1.133 29 N CA -0.056 53.054 53.050 0.100 0.000 0.961 29 N CB 2.029 40.618 38.487 0.171 0.000 1.186 29 N HN 0.802 nan 8.380 nan 0.000 0.493 30 A N 0.180 122.946 122.820 -0.090 0.000 4.208 30 A HA 0.786 5.106 4.320 0.000 0.000 0.243 30 A C -1.026 176.421 177.584 -0.229 0.000 0.946 30 A CA -0.245 51.619 52.037 -0.289 0.000 0.652 30 A CB 0.192 18.974 19.000 -0.363 0.000 1.617 30 A HN 0.921 nan 8.150 nan 0.000 0.824 31 T N -1.537 112.860 114.554 -0.261 0.000 2.812 31 T HA 0.576 4.926 4.350 0.000 0.000 0.282 31 T C -2.262 172.383 174.700 -0.091 0.000 0.990 31 T CA -1.637 60.375 62.100 -0.147 0.000 0.960 31 T CB 1.685 70.473 68.868 -0.134 0.000 0.948 31 T HN 0.207 nan 8.240 nan 0.000 0.438 32 P HA -0.354 nan 4.420 nan 0.000 0.229 32 P C 1.935 179.218 177.300 -0.029 0.000 1.147 32 P CA 2.478 65.560 63.100 -0.030 0.000 0.949 32 P CB -0.282 31.410 31.700 -0.013 0.000 0.786 33 S N -0.125 115.563 115.700 -0.020 0.000 2.393 33 S HA -0.321 4.149 4.470 0.000 0.000 0.235 33 S C 2.107 176.694 174.600 -0.022 0.000 1.061 33 S CA 2.080 60.274 58.200 -0.009 0.000 1.129 33 S CB -1.695 61.510 63.200 0.007 0.000 1.011 33 S HN 0.320 nan 8.310 nan 0.000 0.436 34 A N 1.727 124.519 122.820 -0.048 0.000 1.872 34 A HA 0.216 4.536 4.320 0.000 0.000 0.214 34 A C 2.227 179.777 177.584 -0.056 0.000 1.187 34 A CA 1.323 53.326 52.037 -0.058 0.000 0.614 34 A CB -0.830 18.106 19.000 -0.107 0.000 0.826 34 A HN 0.430 nan 8.150 nan 0.000 0.442 35 L N 0.145 121.330 121.223 -0.063 0.000 2.349 35 L HA -0.157 4.183 4.340 0.000 0.000 0.220 35 L C 2.787 179.635 176.870 -0.037 0.000 1.130 35 L CA 1.076 55.884 54.840 -0.054 0.000 0.791 35 L CB -0.943 41.085 42.059 -0.051 0.000 0.918 35 L HN 0.399 nan 8.230 nan 0.000 0.444 36 A N 0.405 123.208 122.820 -0.029 0.000 1.882 36 A HA -0.364 3.956 4.320 0.000 0.000 0.220 36 A C 2.423 179.997 177.584 -0.018 0.000 1.253 36 A CA 3.092 55.117 52.037 -0.019 0.000 0.664 36 A CB -1.350 17.643 19.000 -0.013 0.000 0.838 36 A HN 0.521 nan 8.150 nan 0.000 0.460 37 T N -3.519 111.024 114.554 -0.018 0.000 3.129 37 T HA 0.400 4.750 4.350 0.000 0.000 0.251 37 T C 0.408 175.097 174.700 -0.019 0.000 1.117 37 T CA -0.146 61.945 62.100 -0.015 0.000 1.034 37 T CB -0.323 68.538 68.868 -0.012 0.000 0.968 37 T HN 0.046 nan 8.240 nan 0.000 0.526 38 L N 2.760 123.967 121.223 -0.026 0.000 2.456 38 L HA 0.505 4.845 4.340 0.000 0.000 0.272 38 L C 0.593 177.446 176.870 -0.029 0.000 1.189 38 L CA 0.587 55.408 54.840 -0.031 0.000 0.846 38 L CB -0.405 41.627 42.059 -0.044 0.000 1.111 38 L HN 0.586 nan 8.230 nan 0.000 0.475 39 N N 2.194 120.878 118.700 -0.027 0.000 2.324 39 N HA 0.428 5.168 4.740 0.000 0.000 0.285 39 N C -0.573 174.922 175.510 -0.025 0.000 1.076 39 N CA -0.746 52.289 53.050 -0.024 0.000 0.864 39 N CB 1.066 39.543 38.487 -0.017 0.000 1.632 39 N HN 0.669 nan 8.380 nan 0.000 0.478 40 Q N 0.089 119.873 119.800 -0.026 0.000 2.369 40 Q HA 0.396 4.736 4.340 0.000 0.000 0.295 40 Q C 1.267 177.256 176.000 -0.018 0.000 1.075 40 Q CA 1.818 57.606 55.803 -0.026 0.000 0.941 40 Q CB 0.167 28.891 28.738 -0.023 0.000 1.260 40 Q HN 1.881 nan 8.270 nan 0.000 0.417 41 G N 2.376 111.166 108.800 -0.017 0.000 2.338 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 41 G C -0.759 174.135 174.900 -0.010 0.000 1.040 41 G CA 0.422 45.515 45.100 -0.011 0.000 1.004 41 G HN 0.535 nan 8.290 nan 0.000 0.509 42 S N -0.503 115.191 115.700 -0.011 0.000 2.536 42 S HA 0.528 4.998 4.470 0.000 0.000 0.271 42 S C -0.666 173.930 174.600 -0.006 0.000 1.134 42 S CA -1.004 57.191 58.200 -0.008 0.000 0.897 42 S CB 1.990 65.183 63.200 -0.011 0.000 1.094 42 S HN 0.322 nan 8.310 nan 0.000 0.473 43 Q N 1.357 121.155 119.800 -0.003 0.000 2.286 43 Q HA 0.606 4.946 4.340 0.000 0.000 0.267 43 Q C -0.364 175.635 176.000 -0.002 0.000 1.028 43 Q CA 0.141 55.944 55.803 -0.000 0.000 0.901 43 Q CB 1.234 29.973 28.738 0.002 0.000 1.183 43 Q HN 0.854 nan 8.270 nan 0.000 0.392 44 A N 3.489 126.308 122.820 -0.002 0.000 2.549 44 A HA 0.707 5.027 4.320 0.000 0.000 0.297 44 A C -0.931 176.651 177.584 -0.004 0.000 1.061 44 A CA -0.820 51.214 52.037 -0.005 0.000 0.690 44 A CB 1.624 20.616 19.000 -0.013 0.000 1.287 44 A HN 0.697 nan 8.150 nan 0.000 0.402 45 R N 0.791 121.289 120.500 -0.003 0.000 2.589 45 R HA 0.775 5.115 4.340 0.000 0.000 0.293 45 R C -1.968 174.329 176.300 -0.006 0.000 0.963 45 R CA -0.517 55.582 56.100 -0.002 0.000 0.905 45 R CB 1.247 31.550 30.300 0.005 0.000 1.144 45 R HN 0.525 nan 8.270 nan 0.000 0.459 46 L N 5.316 126.533 121.223 -0.010 0.000 2.454 46 L HA 0.332 4.672 4.340 0.000 0.000 0.258 46 L C -1.061 175.812 176.870 0.006 0.000 1.025 46 L CA -0.625 54.208 54.840 -0.012 0.000 0.901 46 L CB 1.769 43.807 42.059 -0.035 0.000 1.210 46 L HN 0.564 nan 8.230 nan 0.000 0.457 47 V N 3.398 123.324 119.914 0.020 0.000 2.644 47 V HA 0.126 4.246 4.120 0.000 0.000 0.303 47 V C 0.942 177.076 176.094 0.067 0.000 1.058 47 V CA 1.226 63.536 62.300 0.017 0.000 1.228 47 V CB -0.298 31.530 31.823 0.010 0.000 0.861 47 V HN 0.923 nan 8.190 nan 0.000 0.484 48 T N 2.301 116.871 114.554 0.026 0.000 2.778 48 T HA 0.883 5.233 4.350 0.000 0.000 0.293 48 T C -0.722 173.992 174.700 0.023 0.000 1.144 48 T CA -0.374 61.796 62.100 0.116 0.000 1.010 48 T CB 2.370 71.277 68.868 0.065 0.000 1.325 48 T HN 1.323 nan 8.240 nan 0.000 0.515 49 A N 1.486 124.405 122.820 0.165 0.000 2.437 49 A HA 0.670 4.990 4.320 0.000 0.000 0.293 49 A C -0.498 177.235 177.584 0.248 0.000 1.038 49 A CA -0.884 51.273 52.037 0.200 0.000 0.708 49 A CB 1.246 20.371 19.000 0.209 0.000 1.251 49 A HN 1.311 nan 8.150 nan 0.000 0.409 50 M N 3.079 122.806 119.600 0.211 0.000 2.318 50 M HA 0.800 5.280 4.480 0.000 0.000 0.347 50 M C -1.776 174.628 176.300 0.174 0.000 1.175 50 M CA -0.328 55.045 55.300 0.122 0.000 1.075 50 M CB 1.536 34.185 32.600 0.082 0.000 1.614 50 M HN 0.326 nan 8.290 nan 0.000 0.456 51 V N 5.489 125.484 119.914 0.136 0.000 2.487 51 V HA 0.608 4.728 4.120 0.000 0.000 0.298 51 V C -0.474 175.682 176.094 0.103 0.000 1.028 51 V CA -0.664 61.746 62.300 0.184 0.000 0.860 51 V CB 1.881 33.904 31.823 0.333 0.000 0.991 51 V HN 0.831 nan 8.190 nan 0.000 0.427 52 V N 3.715 123.684 119.914 0.091 0.000 2.769 52 V HA 0.930 5.050 4.120 0.000 0.000 0.312 52 V C -0.382 175.747 176.094 0.059 0.000 1.058 52 V CA -0.760 61.577 62.300 0.062 0.000 0.952 52 V CB 1.908 33.762 31.823 0.052 0.000 1.019 52 V HN 0.903 nan 8.190 nan 0.000 0.445 53 R N 0.195 120.723 120.500 0.047 0.000 2.765 53 R HA 0.270 4.610 4.340 0.000 0.000 0.277 53 R C 0.739 177.059 176.300 0.032 0.000 1.028 53 R CA -0.358 55.767 56.100 0.042 0.000 0.860 53 R CB 1.079 31.409 30.300 0.050 0.000 1.270 53 R HN 0.893 nan 8.270 nan 0.000 0.484 54 E N 1.484 121.701 120.200 0.028 0.000 2.154 54 E HA -0.312 4.038 4.350 0.000 0.000 0.240 54 E C 0.312 176.925 176.600 0.021 0.000 1.059 54 E CA 2.663 59.077 56.400 0.022 0.000 0.954 54 E CB -0.084 29.628 29.700 0.020 0.000 0.842 54 E HN 0.757 nan 8.360 nan 0.000 0.508 55 D N -0.051 120.363 120.400 0.022 0.000 2.325 55 D HA 0.012 4.652 4.640 0.000 0.000 0.225 55 D C -0.117 176.196 176.300 0.021 0.000 1.096 55 D CA 0.366 54.378 54.000 0.019 0.000 0.844 55 D CB -0.067 40.744 40.800 0.018 0.000 0.925 55 D HN 0.108 nan 8.370 nan 0.000 0.513 56 S N -0.948 114.767 115.700 0.025 0.000 2.547 56 S HA 0.606 5.076 4.470 0.000 0.000 0.270 56 S C -0.894 173.720 174.600 0.023 0.000 1.150 56 S CA -1.109 57.105 58.200 0.023 0.000 0.850 56 S CB 2.049 65.269 63.200 0.032 0.000 1.118 56 S HN 0.127 nan 8.310 nan 0.000 0.461 57 M N 2.236 121.843 119.600 0.010 0.000 2.098 57 M HA 0.472 4.952 4.480 0.000 0.000 0.265 57 M C -1.713 174.570 176.300 -0.028 0.000 0.940 57 M CA 0.232 55.537 55.300 0.008 0.000 1.007 57 M CB 1.474 34.086 32.600 0.019 0.000 1.823 57 M HN 0.843 nan 8.290 nan 0.000 0.453 58 T N 4.427 118.933 114.554 -0.080 0.000 2.856 58 T HA 0.646 4.996 4.350 0.000 0.000 0.283 58 T C -0.865 173.624 174.700 -0.353 0.000 1.008 58 T CA -0.620 61.332 62.100 -0.248 0.000 0.997 58 T CB 1.760 70.376 68.868 -0.419 0.000 0.992 58 T HN 0.572 nan 8.240 nan 0.000 0.454 59 L N 2.571 123.562 121.223 -0.385 0.000 2.334 59 L HA 0.614 4.954 4.340 0.000 0.000 0.276 59 L C -1.424 175.193 176.870 -0.423 0.000 1.014 59 L CA -0.950 53.727 54.840 -0.272 0.000 0.815 59 L CB 1.289 43.288 42.059 -0.101 0.000 1.268 59 L HN 0.658 nan 8.230 nan 0.000 0.428 60 Y N 0.841 121.129 120.300 -0.020 0.000 2.354 60 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 60 Y C 0.565 176.296 175.900 -0.281 0.000 1.011 60 Y CA -0.821 57.163 58.100 -0.195 0.000 1.099 60 Y CB 1.999 40.285 38.460 -0.290 0.000 1.179 60 Y HN 0.540 nan 8.280 nan 0.000 0.442 61 G N 1.757 110.312 108.800 -0.408 0.000 2.547 61 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 61 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 61 G C -1.582 172.572 174.900 -1.243 0.000 1.211 61 G CA -0.352 44.466 45.100 -0.470 0.000 0.950 61 G HN 0.361 nan 8.290 nan 0.000 0.504 62 F N -1.910 117.976 119.950 -0.106 0.000 2.672 62 F HA 0.253 4.780 4.527 0.000 0.000 0.311 62 F C 1.121 176.880 175.800 -0.068 0.000 1.113 62 F CA -0.816 57.126 58.000 -0.097 0.000 0.996 62 F CB 1.780 40.709 39.000 -0.118 0.000 1.286 62 F HN 0.414 nan 8.300 nan 0.000 0.441 63 S N 0.004 115.758 115.700 0.089 0.000 2.462 63 S HA -0.057 4.413 4.470 0.000 0.000 0.243 63 S C -0.140 174.492 174.600 0.054 0.000 1.003 63 S CA 1.607 59.835 58.200 0.046 0.000 0.970 63 S CB -0.865 62.358 63.200 0.037 0.000 0.762 63 S HN 0.787 nan 8.310 nan 0.000 0.510 64 D N -1.999 118.450 120.400 0.082 0.000 2.769 64 D HA 0.572 5.212 4.640 0.000 0.000 0.309 64 D C 0.401 176.705 176.300 0.006 0.000 1.315 64 D CA -0.175 53.847 54.000 0.037 0.000 0.780 64 D CB 0.432 41.247 40.800 0.024 0.000 1.312 64 D HN -0.069 nan 8.370 nan 0.000 0.437 65 A N 0.384 123.187 122.820 -0.029 0.000 1.830 65 A HA -0.168 4.152 4.320 0.000 0.000 0.214 65 A C 1.766 179.294 177.584 -0.093 0.000 1.218 65 A CA 2.596 54.583 52.037 -0.084 0.000 0.628 65 A CB -1.478 17.493 19.000 -0.048 0.000 0.860 65 A HN 0.836 nan 8.150 nan 0.000 0.454 66 E N -0.586 119.583 120.200 -0.051 0.000 2.446 66 E HA -0.368 3.982 4.350 0.000 0.000 0.248 66 E C 1.946 178.505 176.600 -0.068 0.000 1.081 66 E CA 2.273 58.647 56.400 -0.044 0.000 1.143 66 E CB -0.390 29.300 29.700 -0.016 0.000 1.012 66 E HN 0.672 nan 8.360 nan 0.000 0.487 67 N N -0.099 118.573 118.700 -0.047 0.000 2.000 67 N HA -0.236 4.504 4.740 0.000 0.000 0.198 67 N C 1.979 177.335 175.510 -0.256 0.000 1.057 67 N CA 1.312 54.331 53.050 -0.053 0.000 0.858 67 N CB -0.519 38.014 38.487 0.077 0.000 1.057 67 N HN 0.188 nan 8.380 nan 0.000 0.423 68 R N 1.370 121.597 120.500 -0.455 0.000 2.191 68 R HA -0.236 4.104 4.340 0.000 0.000 0.248 68 R C 1.289 177.303 176.300 -0.476 0.000 1.127 68 R CA 2.263 57.831 56.100 -0.887 0.000 0.943 68 R CB -0.817 29.126 30.300 -0.595 0.000 0.891 68 R HN 0.238 nan 8.270 nan 0.000 0.439 69 D N 0.131 120.363 120.400 -0.280 0.000 2.160 69 D HA -0.205 4.435 4.640 0.000 0.000 0.189 69 D C 1.980 178.204 176.300 -0.126 0.000 1.003 69 D CA 1.603 55.508 54.000 -0.159 0.000 0.846 69 D CB -0.372 40.370 40.800 -0.096 0.000 0.949 69 D HN 0.148 nan 8.370 nan 0.000 0.446 70 L N -0.133 121.026 121.223 -0.108 0.000 2.042 70 L HA -0.116 4.224 4.340 0.000 0.000 0.210 70 L C 2.213 179.037 176.870 -0.077 0.000 1.076 70 L CA 1.184 55.982 54.840 -0.071 0.000 0.749 70 L CB -1.391 40.649 42.059 -0.032 0.000 0.893 70 L HN 0.098 nan 8.230 nan 0.000 0.432 71 F N -0.405 119.378 119.950 -0.278 0.000 2.120 71 F HA -0.272 4.255 4.527 0.000 0.000 0.300 71 F C 2.167 177.859 175.800 -0.179 0.000 1.095 71 F CA 1.388 59.240 58.000 -0.247 0.000 1.249 71 F CB -0.263 38.445 39.000 -0.487 0.000 0.995 71 F HN -0.002 nan 8.300 nan 0.000 0.480 72 L N 1.007 122.129 121.223 -0.167 0.000 1.943 72 L HA -0.152 4.188 4.340 0.000 0.000 0.215 72 L C 2.890 179.611 176.870 -0.249 0.000 1.074 72 L CA 2.071 56.784 54.840 -0.212 0.000 0.759 72 L CB -2.013 40.013 42.059 -0.056 0.000 0.888 72 L HN 0.305 nan 8.230 nan 0.000 0.433 73 A N -0.378 122.352 122.820 -0.149 0.000 1.900 73 A HA -0.344 3.976 4.320 0.000 0.000 0.225 73 A C 2.328 179.822 177.584 -0.149 0.000 1.414 73 A CA 2.842 54.810 52.037 -0.115 0.000 0.702 73 A CB -1.330 17.622 19.000 -0.081 0.000 0.845 73 A HN 0.428 nan 8.150 nan 0.000 0.478 74 L N -1.013 120.098 121.223 -0.187 0.000 1.978 74 L HA -0.257 4.083 4.340 0.000 0.000 0.218 74 L C 2.617 179.350 176.870 -0.229 0.000 1.075 74 L CA 1.921 56.646 54.840 -0.192 0.000 0.767 74 L CB -0.643 41.293 42.059 -0.204 0.000 0.890 74 L HN 0.480 nan 8.230 nan 0.000 0.434 75 L N -0.235 120.764 121.223 -0.373 0.000 2.103 75 L HA -0.348 3.992 4.340 0.000 0.000 0.215 75 L C 2.788 179.559 176.870 -0.164 0.000 1.080 75 L CA 1.785 56.443 54.840 -0.303 0.000 0.764 75 L CB -0.605 41.229 42.059 -0.376 0.000 0.890 75 L HN 0.558 nan 8.230 nan 0.000 0.435 76 S N -0.963 114.652 115.700 -0.141 0.000 2.488 76 S HA -0.096 4.374 4.470 0.000 0.000 0.246 76 S C 0.855 175.415 174.600 -0.066 0.000 0.992 76 S CA 0.438 58.587 58.200 -0.084 0.000 0.963 76 S CB -0.511 62.647 63.200 -0.071 0.000 0.754 76 S HN 0.161 nan 8.310 nan 0.000 0.519 77 V N 0.914 120.783 119.914 -0.076 0.000 3.170 77 V HA 0.441 4.561 4.120 0.000 0.000 0.309 77 V C 0.723 176.789 176.094 -0.047 0.000 1.071 77 V CA -0.732 61.535 62.300 -0.055 0.000 1.063 77 V CB 1.459 33.249 31.823 -0.055 0.000 1.123 77 V HN 0.306 nan 8.190 nan 0.000 0.464 78 S N 0.469 116.149 115.700 -0.034 0.000 2.586 78 S HA 0.548 5.019 4.470 0.000 0.000 0.274 78 S C 1.075 175.659 174.600 -0.027 0.000 1.281 78 S CA 0.551 58.735 58.200 -0.026 0.000 1.035 78 S CB 0.833 64.022 63.200 -0.019 0.000 0.962 78 S HN 1.541 nan 8.310 nan 0.000 0.512 79 G N 1.758 110.544 108.800 -0.023 0.000 2.347 79 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 79 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 79 G C 0.325 175.207 174.900 -0.030 0.000 1.037 79 G CA 0.250 45.337 45.100 -0.022 0.000 0.622 79 G HN 1.097 nan 8.290 nan 0.000 0.521 80 V N 2.634 122.522 119.914 -0.044 0.000 2.405 80 V HA 0.660 4.780 4.120 0.000 0.000 0.264 80 V C 1.025 177.078 176.094 -0.068 0.000 1.048 80 V CA 0.667 62.930 62.300 -0.062 0.000 0.966 80 V CB 0.548 32.319 31.823 -0.087 0.000 1.015 80 V HN 1.064 nan 8.190 nan 0.000 0.477 81 G N 7.005 115.775 108.800 -0.051 0.000 2.488 81 G HA2 0.537 4.497 3.960 0.000 0.000 0.318 81 G HA3 0.537 4.497 3.960 0.000 0.000 0.318 81 G C -1.784 173.084 174.900 -0.053 0.000 1.188 81 G CA -0.852 44.227 45.100 -0.034 0.000 0.944 81 G HN 0.528 nan 8.290 nan 0.000 0.495 82 P HA -0.185 nan 4.420 nan 0.000 0.213 82 P C 1.693 178.991 177.300 -0.004 0.000 1.170 82 P CA 0.950 64.052 63.100 0.003 0.000 0.898 82 P CB 0.146 31.946 31.700 0.167 0.000 0.787 83 R N -0.775 119.728 120.500 0.005 0.000 2.179 83 R HA -0.196 4.144 4.340 0.000 0.000 0.238 83 R C 2.409 178.708 176.300 -0.002 0.000 1.119 83 R CA 1.551 57.650 56.100 -0.001 0.000 0.915 83 R CB -1.612 28.703 30.300 0.025 0.000 0.870 83 R HN 0.166 nan 8.270 nan 0.000 0.432 84 L N 0.710 121.929 121.223 -0.006 0.000 1.991 84 L HA -0.285 4.055 4.340 0.000 0.000 0.221 84 L C 2.418 179.285 176.870 -0.004 0.000 1.079 84 L CA 2.339 57.170 54.840 -0.015 0.000 0.778 84 L CB -1.603 40.438 42.059 -0.029 0.000 0.893 84 L HN 0.345 nan 8.230 nan 0.000 0.437 85 A N -0.363 122.452 122.820 -0.008 0.000 1.870 85 A HA -0.361 3.959 4.320 0.000 0.000 0.219 85 A C 2.180 179.867 177.584 0.171 0.000 1.286 85 A CA 3.065 55.125 52.037 0.038 0.000 0.682 85 A CB -0.732 18.200 19.000 -0.112 0.000 0.844 85 A HN 0.532 nan 8.150 nan 0.000 0.460 86 M N -0.973 118.771 119.600 0.240 0.000 2.609 86 M HA -0.342 4.138 4.480 0.000 0.000 0.261 86 M C 2.475 178.804 176.300 0.048 0.000 1.061 86 M CA 2.242 57.603 55.300 0.100 0.000 1.068 86 M CB -2.198 30.364 32.600 -0.064 0.000 1.258 86 M HN 0.640 nan 8.290 nan 0.000 0.471 87 A N 0.147 122.971 122.820 0.007 0.000 1.899 87 A HA -0.338 3.982 4.320 0.000 0.000 0.230 87 A C 2.263 179.825 177.584 -0.037 0.000 1.593 87 A CA 3.833 55.858 52.037 -0.020 0.000 0.728 87 A CB -1.732 17.250 19.000 -0.029 0.000 0.848 87 A HN 0.662 nan 8.150 nan 0.000 0.490 88 T N 0.545 115.073 114.554 -0.044 0.000 2.516 88 T HA -0.238 4.112 4.350 0.000 0.000 0.261 88 T C 1.838 176.520 174.700 -0.031 0.000 1.130 88 T CA 1.790 63.834 62.100 -0.094 0.000 1.193 88 T CB -0.763 68.074 68.868 -0.052 0.000 0.864 88 T HN 0.396 nan 8.240 nan 0.000 0.410 89 L N 0.994 122.256 121.223 0.065 0.000 2.010 89 L HA -0.268 4.072 4.340 0.000 0.000 0.219 89 L C 3.144 180.059 176.870 0.074 0.000 1.077 89 L CA 1.677 56.585 54.840 0.113 0.000 0.773 89 L CB -1.039 41.144 42.059 0.206 0.000 0.892 89 L HN 0.354 nan 8.230 nan 0.000 0.436 90 A N -0.440 122.402 122.820 0.037 0.000 1.903 90 A HA -0.203 4.117 4.320 0.000 0.000 0.219 90 A C 2.288 179.891 177.584 0.031 0.000 1.191 90 A CA 2.463 54.508 52.037 0.014 0.000 0.638 90 A CB -0.904 18.091 19.000 -0.008 0.000 0.823 90 A HN 0.236 nan 8.150 nan 0.000 0.451 91 V N -0.352 119.569 119.914 0.012 0.000 2.249 91 V HA -0.075 4.045 4.120 0.000 0.000 0.239 91 V C 1.027 177.249 176.094 0.212 0.000 1.038 91 V CA 1.200 63.534 62.300 0.057 0.000 1.005 91 V CB -0.808 30.970 31.823 -0.075 0.000 0.646 91 V HN 0.684 nan 8.190 nan 0.000 0.455 92 H N 0.941 120.026 119.070 0.025 0.000 2.580 92 H HA 0.250 4.806 4.556 0.000 0.000 0.322 92 H C -0.212 175.136 175.328 0.033 0.000 1.082 92 H CA -0.766 55.297 56.048 0.024 0.000 1.383 92 H CB 0.836 30.610 29.762 0.020 0.000 1.450 92 H HN 0.510 nan 8.280 nan 0.000 0.505 93 D N 2.564 123.052 120.400 0.146 0.000 2.289 93 D HA 0.035 4.675 4.640 0.000 0.000 0.266 93 D C 1.210 177.562 176.300 0.087 0.000 1.243 93 D CA -0.047 54.009 54.000 0.093 0.000 1.019 93 D CB 0.204 41.037 40.800 0.055 0.000 1.126 93 D HN 0.490 nan 8.370 nan 0.000 0.541 94 A N 0.104 122.960 122.820 0.060 0.000 1.824 94 A HA 0.214 4.534 4.320 0.000 0.000 0.215 94 A C 2.337 179.939 177.584 0.031 0.000 1.244 94 A CA 2.759 54.823 52.037 0.045 0.000 0.604 94 A CB -1.628 17.391 19.000 0.031 0.000 0.900 94 A HN 0.823 nan 8.150 nan 0.000 0.455 95 A N -0.217 122.613 122.820 0.017 0.000 1.900 95 A HA -0.196 4.124 4.320 0.000 0.000 0.225 95 A C 2.577 180.160 177.584 -0.002 0.000 1.414 95 A CA 3.927 55.967 52.037 0.005 0.000 0.702 95 A CB -1.586 17.413 19.000 -0.001 0.000 0.845 95 A HN 1.560 nan 8.150 nan 0.000 0.478 96 A N -1.018 121.793 122.820 -0.014 0.000 1.859 96 A HA -0.110 4.210 4.320 0.000 0.000 0.218 96 A C 2.154 179.732 177.584 -0.010 0.000 1.209 96 A CA 2.292 54.299 52.037 -0.050 0.000 0.639 96 A CB -1.001 17.926 19.000 -0.123 0.000 0.835 96 A HN 1.023 nan 8.150 nan 0.000 0.450 97 L N -0.360 120.890 121.223 0.045 0.000 1.957 97 L HA -0.268 4.072 4.340 0.000 0.000 0.228 97 L C 2.462 179.358 176.870 0.043 0.000 1.086 97 L CA 2.838 57.729 54.840 0.086 0.000 0.796 97 L CB -1.105 41.010 42.059 0.094 0.000 0.900 97 L HN 0.547 nan 8.230 nan 0.000 0.439 98 R N -1.349 119.168 120.500 0.028 0.000 2.191 98 R HA -0.356 3.984 4.340 0.000 0.000 0.248 98 R C 2.326 178.632 176.300 0.009 0.000 1.127 98 R CA 3.219 59.327 56.100 0.014 0.000 0.943 98 R CB -0.738 29.567 30.300 0.009 0.000 0.891 98 R HN 0.708 nan 8.270 nan 0.000 0.439 99 Q N -0.416 119.386 119.800 0.003 0.000 2.002 99 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 99 Q C 2.249 178.249 176.000 -0.000 0.000 0.988 99 Q CA 2.268 58.068 55.803 -0.004 0.000 0.843 99 Q CB -1.261 27.468 28.738 -0.016 0.000 0.908 99 Q HN 0.695 nan 8.270 nan 0.000 0.420 100 A N 0.687 123.510 122.820 0.004 0.000 1.882 100 A HA -0.050 4.270 4.320 0.000 0.000 0.220 100 A C 1.288 178.880 177.584 0.015 0.000 1.253 100 A CA 1.679 53.724 52.037 0.015 0.000 0.664 100 A CB -0.946 18.083 19.000 0.048 0.000 0.838 100 A HN 0.672 nan 8.150 nan 0.000 0.460 101 L N -2.113 119.121 121.223 0.017 0.000 2.506 101 L HA 0.322 4.662 4.340 0.000 0.000 0.281 101 L C 1.460 178.333 176.870 0.006 0.000 1.228 101 L CA 1.197 56.044 54.840 0.010 0.000 0.850 101 L CB -0.923 41.141 42.059 0.008 0.000 1.110 101 L HN 1.250 nan 8.230 nan 0.000 0.496 102 A N 2.256 125.078 122.820 0.003 0.000 1.254 102 A HA -0.290 4.030 4.320 0.000 0.000 0.221 102 A C 1.468 179.053 177.584 0.001 0.000 0.750 102 A CA 1.353 53.390 52.037 0.001 0.000 1.097 102 A CB -2.246 16.755 19.000 0.000 0.000 1.470 102 A HN 0.796 nan 8.150 nan 0.000 0.723 103 D N -0.104 120.296 120.400 0.000 0.000 2.392 103 D HA 0.353 4.993 4.640 0.000 0.000 0.228 103 D C 1.133 177.434 176.300 0.002 0.000 1.003 103 D CA 1.837 55.837 54.000 -0.001 0.000 0.917 103 D CB -0.895 39.902 40.800 -0.004 0.000 0.890 103 D HN 1.863 nan 8.370 nan 0.000 0.532 104 S N -1.177 114.525 115.700 0.004 0.000 3.309 104 S HA -0.234 4.236 4.470 0.000 0.000 0.373 104 S C 1.051 175.657 174.600 0.009 0.000 1.083 104 S CA 0.923 59.127 58.200 0.007 0.000 1.059 104 S CB -2.353 60.849 63.200 0.004 0.000 0.901 104 S HN 1.125 nan 8.310 nan 0.000 0.505 105 D N 0.429 120.835 120.400 0.010 0.000 2.895 105 D HA 0.311 4.951 4.640 0.000 0.000 0.235 105 D C 1.421 177.735 176.300 0.024 0.000 1.205 105 D CA 0.838 54.845 54.000 0.012 0.000 1.047 105 D CB -0.833 39.969 40.800 0.005 0.000 1.192 105 D HN 0.630 nan 8.370 nan 0.000 0.437 106 V N -0.212 119.715 119.914 0.021 0.000 2.257 106 V HA -0.351 3.769 4.120 0.000 0.000 0.257 106 V C 2.810 178.923 176.094 0.032 0.000 1.077 106 V CA 3.483 65.798 62.300 0.025 0.000 1.063 106 V CB -0.983 30.849 31.823 0.015 0.000 0.664 106 V HN 0.801 nan 8.190 nan 0.000 0.450 107 A N 0.087 122.922 122.820 0.025 0.000 1.882 107 A HA -0.342 3.978 4.320 0.000 0.000 0.220 107 A C 2.459 180.072 177.584 0.047 0.000 1.253 107 A CA 3.891 55.944 52.037 0.027 0.000 0.664 107 A CB -1.631 17.380 19.000 0.018 0.000 0.838 107 A HN 0.891 nan 8.150 nan 0.000 0.460 108 S N 0.199 115.929 115.700 0.051 0.000 2.380 108 S HA -0.260 4.210 4.470 0.000 0.000 0.229 108 S C 1.829 176.548 174.600 0.199 0.000 1.050 108 S CA 1.798 60.052 58.200 0.090 0.000 1.100 108 S CB -0.933 62.288 63.200 0.036 0.000 0.984 108 S HN 0.475 nan 8.310 nan 0.000 0.434 109 L N 1.248 122.562 121.223 0.151 0.000 1.941 109 L HA -0.240 4.100 4.340 0.000 0.000 0.224 109 L C 2.767 179.670 176.870 0.055 0.000 1.081 109 L CA 1.953 56.860 54.840 0.111 0.000 0.784 109 L CB -1.926 40.164 42.059 0.053 0.000 0.894 109 L HN 0.333 nan 8.230 nan 0.000 0.436 110 T N -0.505 114.071 114.554 0.037 0.000 2.780 110 T HA -0.414 3.936 4.350 0.000 0.000 0.255 110 T C 2.086 176.796 174.700 0.017 0.000 1.065 110 T CA 2.698 64.809 62.100 0.019 0.000 1.155 110 T CB -1.013 67.869 68.868 0.023 0.000 0.837 110 T HN 0.577 nan 8.240 nan 0.000 0.479 111 R N 0.839 121.369 120.500 0.050 0.000 2.407 111 R HA 0.107 4.447 4.340 0.000 0.000 0.241 111 R C 1.196 177.498 176.300 0.004 0.000 1.180 111 R CA 1.281 57.416 56.100 0.058 0.000 1.048 111 R CB -1.551 28.837 30.300 0.147 0.000 0.847 111 R HN 0.476 nan 8.270 nan 0.000 0.488 112 V N 1.138 121.023 119.914 -0.049 0.000 2.617 112 V HA 0.328 4.448 4.120 0.000 0.000 0.298 112 V C -2.113 173.952 176.094 -0.048 0.000 1.048 112 V CA -2.278 59.967 62.300 -0.092 0.000 0.964 112 V CB 1.938 33.669 31.823 -0.154 0.000 1.004 112 V HN 0.230 nan 8.190 nan 0.000 0.466 113 P HA 0.153 nan 4.420 nan 0.000 0.274 113 P C 0.762 178.046 177.300 -0.027 0.000 1.264 113 P CA 0.453 63.538 63.100 -0.025 0.000 0.795 113 P CB 0.284 31.971 31.700 -0.021 0.000 1.064 114 G N 0.075 108.864 108.800 -0.018 0.000 2.467 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.302 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.302 114 G C -0.023 174.864 174.900 -0.022 0.000 0.930 114 G CA 0.196 45.286 45.100 -0.017 0.000 1.008 114 G HN 0.471 nan 8.290 nan 0.000 0.512 115 I N 0.725 121.282 120.570 -0.021 0.000 2.714 115 I HA 0.237 4.407 4.170 0.000 0.000 0.274 115 I C 1.119 177.229 176.117 -0.013 0.000 1.261 115 I CA -0.082 61.204 61.300 -0.022 0.000 1.008 115 I CB 0.602 38.581 38.000 -0.035 0.000 1.289 115 I HN 0.209 nan 8.210 nan 0.000 0.529 116 G N 2.550 111.344 108.800 -0.009 0.000 2.516 116 G HA2 0.380 4.340 3.960 0.000 0.000 0.276 116 G HA3 0.380 4.340 3.960 0.000 0.000 0.276 116 G C 1.092 175.990 174.900 -0.003 0.000 1.390 116 G CA 0.597 45.694 45.100 -0.005 0.000 1.050 116 G HN 0.534 nan 8.290 nan 0.000 0.519 117 R N -0.377 120.122 120.500 -0.001 0.000 2.055 117 R HA -0.039 4.301 4.340 0.000 0.000 0.228 117 R C 2.548 178.847 176.300 -0.001 0.000 1.143 117 R CA 2.080 58.181 56.100 0.001 0.000 0.945 117 R CB -1.538 28.763 30.300 0.002 0.000 0.841 117 R HN 0.761 nan 8.270 nan 0.000 0.429 118 R N 0.070 120.568 120.500 -0.002 0.000 2.159 118 R HA -0.158 4.182 4.340 0.000 0.000 0.249 118 R C 2.567 178.864 176.300 -0.006 0.000 1.136 118 R CA 1.924 58.022 56.100 -0.004 0.000 0.951 118 R CB -1.607 28.691 30.300 -0.004 0.000 0.876 118 R HN 0.470 nan 8.270 nan 0.000 0.440 119 G N 1.266 110.061 108.800 -0.008 0.000 2.587 119 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 119 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 119 G C 1.798 176.692 174.900 -0.010 0.000 1.240 119 G CA 1.842 46.935 45.100 -0.012 0.000 0.794 119 G HN 0.556 nan 8.290 nan 0.000 0.580 120 A N 0.743 123.560 122.820 -0.007 0.000 1.894 120 A HA -0.270 4.050 4.320 0.000 0.000 0.220 120 A C 2.133 179.716 177.584 -0.001 0.000 1.237 120 A CA 2.658 54.694 52.037 -0.001 0.000 0.660 120 A CB -0.900 18.104 19.000 0.006 0.000 0.835 120 A HN 0.480 nan 8.150 nan 0.000 0.461 121 E N -0.967 119.232 120.200 -0.001 0.000 2.068 121 E HA -0.262 4.088 4.350 0.000 0.000 0.207 121 E C 2.283 178.881 176.600 -0.004 0.000 1.032 121 E CA 2.055 58.454 56.400 -0.001 0.000 0.839 121 E CB -0.166 29.533 29.700 -0.002 0.000 0.758 121 E HN 0.595 nan 8.360 nan 0.000 0.457 122 R N 0.008 120.504 120.500 -0.007 0.000 2.113 122 R HA -0.187 4.153 4.340 0.000 0.000 0.231 122 R C 2.457 178.750 176.300 -0.011 0.000 1.129 122 R CA 2.014 58.108 56.100 -0.010 0.000 0.915 122 R CB -0.628 29.665 30.300 -0.012 0.000 0.837 122 R HN 0.230 nan 8.270 nan 0.000 0.430 123 I N 0.464 121.026 120.570 -0.014 0.000 2.130 123 I HA -0.410 3.760 4.170 0.000 0.000 0.241 123 I C 2.385 178.495 176.117 -0.011 0.000 1.023 123 I CA 1.889 63.180 61.300 -0.016 0.000 1.293 123 I CB -1.030 36.961 38.000 -0.015 0.000 1.001 123 I HN 0.102 nan 8.210 nan 0.000 0.407 124 V N 1.051 120.962 119.914 -0.005 0.000 2.219 124 V HA -0.322 3.798 4.120 0.000 0.000 0.248 124 V C 2.542 178.634 176.094 -0.004 0.000 1.053 124 V CA 2.386 64.685 62.300 -0.001 0.000 1.009 124 V CB -0.874 30.951 31.823 0.002 0.000 0.636 124 V HN 0.448 nan 8.190 nan 0.000 0.445 125 L N 0.099 121.319 121.223 -0.005 0.000 2.051 125 L HA -0.205 4.135 4.340 0.000 0.000 0.214 125 L C 2.395 179.261 176.870 -0.008 0.000 1.076 125 L CA 2.096 56.933 54.840 -0.005 0.000 0.758 125 L CB -0.949 41.107 42.059 -0.005 0.000 0.890 125 L HN 0.304 nan 8.230 nan 0.000 0.433 126 E N -0.038 120.156 120.200 -0.011 0.000 2.049 126 E HA -0.176 4.174 4.350 0.000 0.000 0.198 126 E C 1.639 178.230 176.600 -0.015 0.000 1.007 126 E CA 2.088 58.479 56.400 -0.015 0.000 0.809 126 E CB -0.325 29.363 29.700 -0.020 0.000 0.749 126 E HN 0.597 nan 8.360 nan 0.000 0.450 127 L N -1.996 119.219 121.223 -0.014 0.000 2.617 127 L HA 0.388 4.728 4.340 0.000 0.000 0.193 127 L C 1.806 178.671 176.870 -0.008 0.000 1.655 127 L CA 0.208 55.040 54.840 -0.014 0.000 3.079 127 L CB -0.763 41.286 42.059 -0.016 0.000 2.896 127 L HN 0.137 nan 8.230 nan 0.000 0.876 128 A N 0.442 123.258 122.820 -0.006 0.000 1.282 128 A HA -0.465 3.855 4.320 0.000 0.000 0.226 128 A C 1.588 179.170 177.584 -0.003 0.000 0.465 128 A CA 2.213 54.248 52.037 -0.003 0.000 1.095 128 A CB -2.459 16.540 19.000 -0.002 0.000 1.470 128 A HN 0.811 nan 8.150 nan 0.000 0.723 129 D N -0.519 119.879 120.400 -0.004 0.000 2.106 129 D HA -0.163 4.477 4.640 0.000 0.000 0.191 129 D C 1.313 177.611 176.300 -0.004 0.000 0.997 129 D CA 2.070 56.068 54.000 -0.003 0.000 0.834 129 D CB -0.090 40.708 40.800 -0.003 0.000 0.956 129 D HN 0.469 nan 8.370 nan 0.000 0.448 130 K N -0.432 119.964 120.400 -0.006 0.000 3.387 130 K HA 0.085 4.405 4.320 0.000 0.000 0.300 130 K C -0.344 176.253 176.600 -0.006 0.000 0.980 130 K CA 0.186 56.469 56.287 -0.006 0.000 1.098 130 K CB -0.598 31.896 32.500 -0.010 0.000 1.227 130 K HN 0.197 nan 8.250 nan 0.000 0.367 131 V N -2.179 117.733 119.914 -0.004 0.000 3.406 131 V HA 0.138 4.258 4.120 0.000 0.000 0.266 131 V C 1.227 177.320 176.094 -0.001 0.000 1.697 131 V CA 0.394 62.692 62.300 -0.003 0.000 1.046 131 V CB 0.754 32.576 31.823 -0.003 0.000 0.879 131 V HN 0.390 nan 8.190 nan 0.000 0.399 132 G N 1.326 110.126 108.800 -0.001 0.000 2.695 132 G HA2 0.164 4.124 3.960 0.000 0.000 0.219 132 G HA3 0.164 4.124 3.960 0.000 0.000 0.219 132 G C -0.487 174.414 174.900 0.001 0.000 1.295 132 G CA 0.874 45.974 45.100 0.000 0.000 0.882 132 G HN 0.445 nan 8.290 nan 0.000 0.570 133 P HA -0.008 nan 4.420 nan 0.000 0.212 133 P C 0.984 178.286 177.300 0.003 0.000 1.027 133 P CA 0.685 63.786 63.100 0.003 0.000 0.913 133 P CB -0.635 31.066 31.700 0.003 0.000 0.573 149 A N 0.699 123.522 122.820 0.004 0.000 1.983 149 A HA 0.262 4.582 4.320 0.000 0.000 0.207 149 A C 1.827 179.414 177.584 0.004 0.000 1.412 149 A CA 0.723 52.762 52.037 0.004 0.000 0.750 149 A CB -0.476 18.526 19.000 0.004 0.000 1.047 149 A HN -0.034 nan 8.150 nan 0.000 0.504 150 V N 1.376 121.293 119.914 0.004 0.000 2.828 150 V HA -0.161 3.959 4.120 0.000 0.000 0.260 150 V C 1.256 177.353 176.094 0.005 0.000 1.101 150 V CA 1.817 64.119 62.300 0.004 0.000 1.123 150 V CB -1.375 30.450 31.823 0.003 0.000 0.704 150 V HN 0.707 nan 8.190 nan 0.000 0.493 151 R N 0.381 120.885 120.500 0.006 0.000 3.050 151 R HA 0.636 4.976 4.340 0.000 0.000 0.275 151 R C 0.512 176.817 176.300 0.008 0.000 1.373 151 R CA 0.398 56.503 56.100 0.007 0.000 1.612 151 R CB 0.472 30.776 30.300 0.007 0.000 1.218 151 R HN 0.087 nan 8.270 nan 0.000 0.621 152 G N -0.228 108.577 108.800 0.008 0.000 4.474 152 G HA2 -0.124 3.836 3.960 0.000 0.000 0.202 152 G HA3 -0.124 3.836 3.960 0.000 0.000 0.202 152 G C 0.635 175.539 174.900 0.007 0.000 0.708 152 G CA 0.233 45.338 45.100 0.008 0.000 0.806 152 G HN 0.431 nan 8.290 nan 0.000 0.508 153 S N -0.160 115.543 115.700 0.006 0.000 2.807 153 S HA 0.138 4.608 4.470 0.000 0.000 0.247 153 S C 1.662 176.263 174.600 0.001 0.000 1.078 153 S CA 0.910 59.112 58.200 0.003 0.000 0.867 153 S CB 0.018 63.219 63.200 0.002 0.000 0.797 153 S HN 0.271 nan 8.310 nan 0.000 0.515 154 V N 3.104 123.019 119.914 0.002 0.000 3.546 154 V HA 0.083 4.203 4.120 0.000 0.000 0.272 154 V C 1.709 177.807 176.094 0.006 0.000 1.228 154 V CA 1.169 63.469 62.300 -0.000 0.000 1.184 154 V CB -0.561 31.263 31.823 0.002 0.000 0.886 154 V HN 0.588 nan 8.190 nan 0.000 0.508 155 V N -2.242 117.678 119.914 0.010 0.000 3.165 155 V HA 0.208 4.328 4.120 0.000 0.000 0.231 155 V C 1.823 177.927 176.094 0.017 0.000 1.365 155 V CA 0.778 63.090 62.300 0.020 0.000 1.286 155 V CB 0.487 32.323 31.823 0.021 0.000 1.081 155 V HN 0.320 nan 8.190 nan 0.000 0.477 156 E N 0.725 120.931 120.200 0.010 0.000 2.171 156 E HA -0.191 4.159 4.350 0.000 0.000 0.197 156 E C 2.078 178.681 176.600 0.004 0.000 0.997 156 E CA 1.796 58.201 56.400 0.008 0.000 0.810 156 E CB -0.115 29.588 29.700 0.006 0.000 0.738 156 E HN 0.801 nan 8.360 nan 0.000 0.467 157 A N 0.534 123.351 122.820 -0.005 0.000 1.874 157 A HA -0.106 4.214 4.320 0.000 0.000 0.214 157 A C 1.957 179.523 177.584 -0.030 0.000 1.189 157 A CA 0.499 52.524 52.037 -0.020 0.000 0.615 157 A CB -0.363 18.618 19.000 -0.032 0.000 0.830 157 A HN 0.130 nan 8.150 nan 0.000 0.443 158 L N 0.480 121.688 121.223 -0.025 0.000 1.965 158 L HA -0.265 4.075 4.340 0.000 0.000 0.226 158 L C 2.760 179.643 176.870 0.023 0.000 1.083 158 L CA 2.556 57.381 54.840 -0.026 0.000 0.790 158 L CB -1.941 40.154 42.059 0.060 0.000 0.898 158 L HN 0.373 nan 8.230 nan 0.000 0.439 159 V N -0.403 119.545 119.914 0.057 0.000 2.370 159 V HA -0.248 3.872 4.120 0.000 0.000 0.252 159 V C 2.658 178.775 176.094 0.038 0.000 1.068 159 V CA 1.833 64.171 62.300 0.063 0.000 1.061 159 V CB -2.042 29.809 31.823 0.046 0.000 0.656 159 V HN 0.550 nan 8.190 nan 0.000 0.455 160 G N 0.907 109.715 108.800 0.014 0.000 2.459 160 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 160 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 160 G C 1.505 176.405 174.900 -0.000 0.000 1.183 160 G CA 1.510 46.612 45.100 0.004 0.000 0.776 160 G HN 0.527 nan 8.290 nan 0.000 0.552 161 L N 0.081 121.291 121.223 -0.021 0.000 1.970 161 L HA 0.184 4.524 4.340 0.000 0.000 0.212 161 L C 2.565 179.444 176.870 0.016 0.000 1.071 161 L CA 1.944 56.764 54.840 -0.032 0.000 0.751 161 L CB -0.411 41.583 42.059 -0.108 0.000 0.889 161 L HN 0.448 nan 8.230 nan 0.000 0.432 162 G N -3.644 105.193 108.800 0.061 0.000 3.897 162 G HA2 -0.050 3.910 3.960 0.000 0.000 0.207 162 G HA3 -0.050 3.910 3.960 0.000 0.000 0.207 162 G C 0.056 175.094 174.900 0.231 0.000 0.872 162 G CA -0.629 44.544 45.100 0.122 0.000 0.872 162 G HN -0.039 nan 8.290 nan 0.000 0.442 163 F N 2.516 122.466 119.950 -0.001 0.000 2.637 163 F HA 0.419 4.946 4.527 0.000 0.000 0.372 163 F C 1.297 177.096 175.800 -0.001 0.000 1.107 163 F CA -0.176 57.824 58.000 -0.001 0.000 1.325 163 F CB 0.528 39.528 39.000 -0.001 0.000 1.016 163 F HN 0.286 nan 8.300 nan 0.000 0.593 164 A N 4.071 126.934 122.820 0.072 0.000 2.451 164 A HA 0.493 4.813 4.320 0.000 0.000 0.266 164 A C 1.259 178.866 177.584 0.039 0.000 1.119 164 A CA 0.010 52.064 52.037 0.029 0.000 0.786 164 A CB -0.048 18.935 19.000 -0.029 0.000 1.061 164 A HN 1.096 nan 8.150 nan 0.000 0.503 165 A N 3.413 126.260 122.820 0.045 0.000 2.038 165 A HA -0.298 4.022 4.320 0.000 0.000 0.224 165 A C 2.051 179.650 177.584 0.026 0.000 1.190 165 A CA 2.641 54.702 52.037 0.041 0.000 0.668 165 A CB -0.513 18.504 19.000 0.028 0.000 0.820 165 A HN 0.881 nan 8.150 nan 0.000 0.474 166 K N -0.780 119.624 120.400 0.007 0.000 1.978 166 K HA -0.152 4.168 4.320 0.000 0.000 0.214 166 K C 2.302 178.896 176.600 -0.011 0.000 1.049 166 K CA 1.659 57.942 56.287 -0.006 0.000 0.939 166 K CB -0.319 32.169 32.500 -0.020 0.000 0.721 166 K HN 0.405 nan 8.250 nan 0.000 0.441 167 Q N -0.051 119.728 119.800 -0.034 0.000 2.187 167 Q HA 0.118 4.458 4.340 0.000 0.000 0.199 167 Q C 2.094 178.104 176.000 0.017 0.000 0.957 167 Q CA 1.287 57.063 55.803 -0.046 0.000 0.857 167 Q CB -0.114 28.536 28.738 -0.146 0.000 0.929 167 Q HN 0.331 nan 8.270 nan 0.000 0.453 168 A N 0.883 123.745 122.820 0.069 0.000 1.841 168 A HA -0.248 4.072 4.320 0.000 0.000 0.216 168 A C 2.008 179.640 177.584 0.080 0.000 1.199 168 A CA 1.863 53.985 52.037 0.143 0.000 0.621 168 A CB -0.790 18.303 19.000 0.155 0.000 0.835 168 A HN 0.437 nan 8.150 nan 0.000 0.445 169 E N -0.308 119.923 120.200 0.052 0.000 2.169 169 E HA -0.228 4.122 4.350 0.000 0.000 0.202 169 E C 0.675 177.292 176.600 0.028 0.000 1.016 169 E CA 1.503 57.924 56.400 0.034 0.000 0.817 169 E CB 0.018 29.731 29.700 0.023 0.000 0.736 169 E HN 0.655 nan 8.360 nan 0.000 0.462 170 E N -1.728 118.487 120.200 0.025 0.000 2.167 170 E HA 0.389 4.739 4.350 0.000 0.000 0.247 170 E C -0.412 176.205 176.600 0.027 0.000 0.961 170 E CA 0.317 56.728 56.400 0.019 0.000 0.797 170 E CB 0.819 30.523 29.700 0.006 0.000 1.182 170 E HN 0.171 nan 8.360 nan 0.000 0.437 171 A N 2.574 125.416 122.820 0.037 0.000 1.902 171 A HA -0.085 4.235 4.320 0.000 0.000 0.171 171 A C 1.620 179.230 177.584 0.043 0.000 2.094 171 A CA 0.428 52.494 52.037 0.048 0.000 1.626 171 A CB -0.640 18.411 19.000 0.084 0.000 1.568 171 A HN 0.488 nan 8.150 nan 0.000 0.280 172 T N -0.091 114.488 114.554 0.042 0.000 2.612 172 T HA -0.133 4.217 4.350 0.000 0.000 0.259 172 T C 1.440 176.154 174.700 0.022 0.000 1.065 172 T CA 2.462 64.581 62.100 0.031 0.000 1.167 172 T CB -0.539 68.346 68.868 0.029 0.000 0.863 172 T HN 0.281 nan 8.240 nan 0.000 0.407 173 D N 0.386 120.798 120.400 0.020 0.000 2.220 173 D HA -0.167 4.473 4.640 0.000 0.000 0.198 173 D C 2.148 178.457 176.300 0.014 0.000 1.001 173 D CA 1.654 55.663 54.000 0.015 0.000 0.875 173 D CB -0.220 40.587 40.800 0.013 0.000 0.921 173 D HN 0.598 nan 8.370 nan 0.000 0.454 174 Q N -0.004 119.806 119.800 0.017 0.000 1.900 174 Q HA -0.239 4.101 4.340 0.000 0.000 0.219 174 Q C 2.143 178.152 176.000 0.014 0.000 1.012 174 Q CA 3.122 58.934 55.803 0.015 0.000 0.876 174 Q CB -0.299 28.450 28.738 0.019 0.000 0.952 174 Q HN 0.277 nan 8.270 nan 0.000 0.419 175 V N 0.701 120.624 119.914 0.015 0.000 2.282 175 V HA -0.267 3.853 4.120 0.000 0.000 0.249 175 V C 2.322 178.422 176.094 0.010 0.000 1.057 175 V CA 1.652 63.959 62.300 0.013 0.000 1.032 175 V CB -1.886 29.945 31.823 0.013 0.000 0.645 175 V HN 0.636 nan 8.190 nan 0.000 0.447 176 L N 3.012 124.241 121.223 0.011 0.000 2.091 176 L HA -0.355 3.985 4.340 0.000 0.000 0.246 176 L C 1.944 178.818 176.870 0.007 0.000 1.105 176 L CA 2.963 57.809 54.840 0.009 0.000 0.840 176 L CB -1.856 40.209 42.059 0.010 0.000 0.938 176 L HN 0.469 nan 8.230 nan 0.000 0.443 177 D N 0.029 120.433 120.400 0.007 0.000 2.311 177 D HA 0.027 4.667 4.640 0.000 0.000 0.212 177 D C 1.464 177.767 176.300 0.005 0.000 0.972 177 D CA 1.248 55.252 54.000 0.006 0.000 0.887 177 D CB -0.618 40.185 40.800 0.006 0.000 0.915 177 D HN 0.625 nan 8.370 nan 0.000 0.497 178 G N 0.325 109.129 108.800 0.006 0.000 3.636 178 G HA2 0.393 4.353 3.960 0.000 0.000 0.260 178 G HA3 0.393 4.353 3.960 0.000 0.000 0.260 178 G C -0.276 174.627 174.900 0.005 0.000 1.014 178 G CA 0.021 45.124 45.100 0.006 0.000 1.797 178 G HN 0.296 nan 8.290 nan 0.000 0.637 188 T N -0.647 113.907 114.554 -0.001 0.000 2.802 188 T HA -0.240 4.110 4.350 0.000 0.000 0.269 188 T C 2.133 176.830 174.700 -0.005 0.000 1.062 188 T CA 2.419 64.518 62.100 -0.002 0.000 1.133 188 T CB -0.632 68.235 68.868 -0.002 0.000 0.852 188 T HN 1.276 nan 8.240 nan 0.000 0.485 189 S N 2.536 118.233 115.700 -0.006 0.000 2.311 189 S HA -0.139 4.331 4.470 0.000 0.000 0.209 189 S C 2.369 176.963 174.600 -0.009 0.000 1.029 189 S CA 1.333 59.527 58.200 -0.009 0.000 0.968 189 S CB -1.162 62.033 63.200 -0.009 0.000 0.946 189 S HN 0.698 nan 8.310 nan 0.000 0.450 190 S N 3.054 118.751 115.700 -0.006 0.000 2.400 190 S HA -0.202 4.268 4.470 0.000 0.000 0.234 190 S C 2.080 176.677 174.600 -0.004 0.000 1.049 190 S CA 1.841 60.038 58.200 -0.005 0.000 1.039 190 S CB -1.413 61.785 63.200 -0.003 0.000 0.856 190 S HN 1.024 nan 8.310 nan 0.000 0.465 191 A N 2.195 125.013 122.820 -0.003 0.000 1.851 191 A HA 0.017 4.337 4.320 0.000 0.000 0.216 191 A C 2.395 179.977 177.584 -0.004 0.000 1.195 191 A CA 1.728 53.764 52.037 -0.001 0.000 0.622 191 A CB -1.034 17.966 19.000 -0.000 0.000 0.831 191 A HN 0.540 nan 8.150 nan 0.000 0.444 192 L N 0.480 121.697 121.223 -0.010 0.000 1.988 192 L HA -0.153 4.187 4.340 0.000 0.000 0.207 192 L C 2.702 179.559 176.870 -0.022 0.000 1.071 192 L CA 2.694 57.523 54.840 -0.018 0.000 0.744 192 L CB -1.189 40.854 42.059 -0.026 0.000 0.893 192 L HN 0.694 nan 8.230 nan 0.000 0.433 193 R N 0.491 120.978 120.500 -0.022 0.000 2.303 193 R HA -0.066 4.274 4.340 0.000 0.000 0.225 193 R C 1.410 177.702 176.300 -0.013 0.000 1.114 193 R CA 1.475 57.562 56.100 -0.022 0.000 1.007 193 R CB -0.831 29.458 30.300 -0.019 0.000 0.861 193 R HN 0.300 nan 8.270 nan 0.000 0.471 194 A N -0.655 122.160 122.820 -0.007 0.000 2.348 194 A HA 0.626 4.946 4.320 0.000 0.000 0.224 194 A C 1.755 179.343 177.584 0.006 0.000 1.227 194 A CA 0.211 52.248 52.037 0.000 0.000 0.885 194 A CB 0.196 19.197 19.000 0.002 0.000 0.933 194 A HN 0.451 nan 8.150 nan 0.000 0.506 195 A N -0.476 122.345 122.820 0.003 0.000 2.138 195 A HA 0.377 4.697 4.320 0.000 0.000 0.203 195 A C 1.631 179.224 177.584 0.014 0.000 1.286 195 A CA 0.782 52.828 52.037 0.015 0.000 0.929 195 A CB -0.251 18.755 19.000 0.011 0.000 0.975 195 A HN 0.742 nan 8.150 nan 0.000 0.480 196 L N -0.833 120.378 121.223 -0.019 0.000 2.375 196 L HA 0.179 4.519 4.340 0.000 0.000 0.215 196 L C 1.772 178.636 176.870 -0.010 0.000 1.108 196 L CA 2.112 56.923 54.840 -0.049 0.000 0.830 196 L CB -1.027 40.981 42.059 -0.085 0.000 0.959 196 L HN 0.198 nan 8.230 nan 0.000 0.457 197 S N -0.960 114.742 115.700 0.003 0.000 2.524 197 S HA 0.214 4.684 4.470 0.000 0.000 0.216 197 S C 1.242 175.859 174.600 0.029 0.000 0.987 197 S CA 0.053 58.261 58.200 0.013 0.000 0.909 197 S CB -0.329 62.875 63.200 0.006 0.000 0.781 197 S HN 0.300 nan 8.310 nan 0.000 0.521 198 L N 0.791 122.037 121.223 0.039 0.000 3.017 198 L HA 0.576 4.916 4.340 0.000 0.000 0.255 198 L C 0.717 177.633 176.870 0.077 0.000 1.247 198 L CA 0.406 55.274 54.840 0.047 0.000 1.038 198 L CB 0.187 42.267 42.059 0.036 0.000 1.380 198 L HN 0.291 nan 8.230 nan 0.000 0.548 199 L N -2.517 118.773 121.223 0.113 0.000 2.966 199 L HA 0.290 4.630 4.340 0.000 0.000 0.262 199 L C 2.097 179.089 176.870 0.203 0.000 1.068 199 L CA 0.513 55.471 54.840 0.197 0.000 1.004 199 L CB 0.206 42.508 42.059 0.404 0.000 1.629 199 L HN 0.256 nan 8.230 nan 0.000 0.542 200 G N 0.146 109.043 108.800 0.163 0.000 2.422 200 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 200 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 200 G C 0.939 175.888 174.900 0.082 0.000 1.140 200 G CA 1.082 46.263 45.100 0.135 0.000 0.775 200 G HN 0.236 nan 8.290 nan 0.000 0.545 201 K N -1.405 119.033 120.400 0.064 0.000 3.860 201 K HA -0.245 4.075 4.320 0.000 0.000 0.215 201 K C 0.761 177.379 176.600 0.030 0.000 0.729 201 K CA 2.100 58.411 56.287 0.040 0.000 0.634 201 K CB -1.985 30.535 32.500 0.033 0.000 0.774 201 K HN 0.230 nan 8.250 nan 0.000 0.793 202 T N 4.144 118.713 114.554 0.025 0.000 2.656 202 T HA -0.076 4.274 4.350 0.000 0.000 0.263 202 T C 0.497 175.210 174.700 0.022 0.000 1.017 202 T CA 0.594 62.706 62.100 0.019 0.000 1.216 202 T CB -0.495 68.383 68.868 0.017 0.000 0.989 202 T HN 0.280 nan 8.240 nan 0.000 0.507 203 R N 0.000 120.510 120.500 0.017 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.110 56.100 0.016 0.000 0.921 203 R CB 0.000 30.308 30.300 0.013 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535