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_E 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 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 I N 2.851 123.455 120.570 0.056 0.000 2.396 2 I HA 0.142 4.312 4.170 0.000 0.000 0.289 2 I C -0.082 176.263 176.117 0.380 0.000 1.056 2 I CA -0.161 61.197 61.300 0.097 0.000 1.365 2 I CB 1.021 39.030 38.000 0.015 0.000 1.407 2 I HN 0.383 nan 8.210 nan 0.000 0.509 3 F N 3.309 123.243 119.950 -0.026 0.000 2.515 3 F HA 0.087 4.614 4.527 0.000 0.000 0.267 3 F C 1.801 177.596 175.800 -0.008 0.000 0.923 3 F CA 0.129 58.127 58.000 -0.002 0.000 1.107 3 F CB -0.734 38.267 39.000 0.002 0.000 1.175 3 F HN 0.434 nan 8.300 nan 0.000 0.742 4 S N -0.193 115.620 115.700 0.189 0.000 2.602 4 S HA 0.416 4.886 4.470 0.000 0.000 0.257 4 S C -0.212 174.389 174.600 0.002 0.000 1.250 4 S CA 0.179 58.420 58.200 0.068 0.000 0.986 4 S CB 1.210 64.445 63.200 0.059 0.000 1.040 4 S HN 0.078 nan 8.310 nan 0.000 0.562 5 V N 0.931 120.827 119.914 -0.031 0.000 5.714 5 V HA 0.232 4.352 4.120 0.000 0.000 0.625 5 V C 0.125 176.196 176.094 -0.038 0.000 1.821 5 V CA -0.535 61.712 62.300 -0.088 0.000 3.295 5 V CB -0.409 31.313 31.823 -0.168 0.000 0.189 5 V HN 0.872 nan 8.190 nan 0.000 0.541 6 R N 0.825 121.317 120.500 -0.013 0.000 2.811 6 R HA 0.502 4.842 4.340 0.000 0.000 0.265 6 R C 0.799 177.108 176.300 0.015 0.000 1.026 6 R CA 1.602 57.703 56.100 0.002 0.000 1.142 6 R CB 0.870 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 0.872 109.683 108.800 0.019 0.000 2.344 7 G HA2 -0.013 3.947 3.960 0.000 0.000 0.282 7 G HA3 -0.013 3.947 3.960 0.000 0.000 0.282 7 G C -1.762 173.150 174.900 0.020 0.000 1.281 7 G CA -0.574 44.544 45.100 0.031 0.000 0.877 7 G HN 0.607 nan 8.290 nan 0.000 0.494 8 E N 0.051 120.264 120.200 0.021 0.000 2.145 8 E HA 0.545 4.895 4.350 0.000 0.000 0.270 8 E C -0.365 176.236 176.600 0.002 0.000 0.906 8 E CA -0.735 55.670 56.400 0.008 0.000 0.761 8 E CB 1.768 31.472 29.700 0.006 0.000 1.116 8 E HN 0.374 nan 8.360 nan 0.000 0.408 9 V N 6.524 126.433 119.914 -0.008 0.000 2.475 9 V HA -0.104 4.016 4.120 0.000 0.000 0.292 9 V C 1.240 177.319 176.094 -0.025 0.000 1.003 9 V CA 0.702 62.989 62.300 -0.022 0.000 1.120 9 V CB 0.145 31.949 31.823 -0.032 0.000 0.937 9 V HN 0.860 nan 8.190 nan 0.000 0.476 10 L N 3.330 124.535 121.223 -0.030 0.000 2.463 10 L HA 0.344 4.684 4.340 0.000 0.000 0.219 10 L C 0.644 177.489 176.870 -0.042 0.000 1.088 10 L CA 0.584 55.407 54.840 -0.029 0.000 0.849 10 L CB 0.193 42.239 42.059 -0.023 0.000 1.012 10 L HN 0.611 nan 8.230 nan 0.000 0.468 11 E N -0.340 119.817 120.200 -0.071 0.000 2.390 11 E HA 0.475 4.825 4.350 0.000 0.000 0.280 11 E C -1.472 175.039 176.600 -0.148 0.000 0.992 11 E CA -0.322 56.023 56.400 -0.092 0.000 0.790 11 E CB 3.422 33.066 29.700 -0.094 0.000 1.248 11 E HN -0.338 nan 8.360 nan 0.000 0.447 12 V N 0.514 120.351 119.914 -0.128 0.000 2.532 12 V HA 0.720 4.840 4.120 0.000 0.000 0.294 12 V C -0.101 175.939 176.094 -0.090 0.000 1.036 12 V CA -0.664 61.552 62.300 -0.140 0.000 0.876 12 V CB 1.256 33.029 31.823 -0.082 0.000 1.012 12 V HN 0.837 nan 8.190 nan 0.000 0.432 13 A N 3.670 126.432 122.820 -0.096 0.000 2.624 13 A HA 0.908 5.228 4.320 0.000 0.000 0.267 13 A C 0.503 178.119 177.584 0.053 0.000 1.282 13 A CA -0.416 51.659 52.037 0.064 0.000 0.934 13 A CB 0.590 19.774 19.000 0.306 0.000 1.510 13 A HN 0.585 nan 8.150 nan 0.000 0.477 14 L N 0.272 121.543 121.223 0.080 0.000 2.249 14 L HA 0.075 4.415 4.340 0.000 0.000 0.207 14 L C 1.059 177.960 176.870 0.050 0.000 1.090 14 L CA 1.907 56.772 54.840 0.042 0.000 0.802 14 L CB -0.680 41.397 42.059 0.029 0.000 0.947 14 L HN 0.822 nan 8.230 nan 0.000 0.453 15 D N -1.350 119.115 120.400 0.107 0.000 2.643 15 D HA 0.131 4.771 4.640 0.000 0.000 0.244 15 D C 0.061 176.469 176.300 0.181 0.000 1.257 15 D CA -0.226 53.826 54.000 0.087 0.000 0.831 15 D CB -0.321 40.504 40.800 0.042 0.000 1.043 15 D HN 0.604 nan 8.370 nan 0.000 0.488 16 H N -3.533 115.516 119.070 -0.036 0.000 2.891 16 H HA 0.579 5.135 4.556 0.000 0.000 0.250 16 H C -2.108 173.201 175.328 -0.031 0.000 1.407 16 H CA -0.831 55.197 56.048 -0.034 0.000 1.255 16 H CB 0.354 30.108 29.762 -0.013 0.000 1.811 16 H HN 0.131 nan 8.280 nan 0.000 0.444 17 A N 0.377 122.998 122.820 -0.333 0.000 2.534 17 A HA 0.781 5.101 4.320 0.000 0.000 0.300 17 A C -1.197 176.250 177.584 -0.229 0.000 1.223 17 A CA -0.295 51.517 52.037 -0.375 0.000 0.666 17 A CB 1.398 20.288 19.000 -0.184 0.000 1.316 17 A HN 1.637 nan 8.150 nan 0.000 0.468 18 V N -0.956 118.875 119.914 -0.139 0.000 2.559 18 V HA 0.603 4.723 4.120 0.000 0.000 0.289 18 V C -1.252 174.842 176.094 -0.001 0.000 1.036 18 V CA -0.688 61.589 62.300 -0.040 0.000 0.887 18 V CB 0.881 32.678 31.823 -0.044 0.000 1.022 18 V HN 0.674 nan 8.190 nan 0.000 0.442 19 I N 3.282 123.886 120.570 0.056 0.000 2.353 19 I HA 0.553 4.723 4.170 0.000 0.000 0.293 19 I C 0.397 176.593 176.117 0.132 0.000 0.992 19 I CA -0.513 60.829 61.300 0.070 0.000 1.268 19 I CB 1.498 39.538 38.000 0.066 0.000 1.387 19 I HN 1.061 nan 8.210 nan 0.000 0.478 20 E N 5.407 125.654 120.200 0.078 0.000 2.055 20 E HA 0.652 5.002 4.350 0.000 0.000 0.274 20 E C -1.178 175.478 176.600 0.094 0.000 0.949 20 E CA -0.656 55.784 56.400 0.067 0.000 0.775 20 E CB 1.153 30.861 29.700 0.013 0.000 1.097 20 E HN 0.738 nan 8.360 nan 0.000 0.404 21 A N 3.744 126.668 122.820 0.173 0.000 2.330 21 A HA 0.671 4.991 4.320 0.000 0.000 0.327 21 A C 0.475 178.137 177.584 0.131 0.000 1.155 21 A CA -0.244 51.885 52.037 0.152 0.000 0.803 21 A CB 1.014 20.127 19.000 0.189 0.000 1.208 21 A HN 1.478 nan 8.150 nan 0.000 0.477 22 A N 1.181 124.048 122.820 0.078 0.000 2.415 22 A HA 0.207 4.527 4.320 0.000 0.000 0.292 22 A C 2.043 179.646 177.584 0.031 0.000 1.452 22 A CA 1.716 53.785 52.037 0.054 0.000 0.750 22 A CB -1.667 17.374 19.000 0.069 0.000 1.099 22 A HN 3.110 nan 8.150 nan 0.000 0.391 23 G N -1.842 106.968 108.800 0.016 0.000 2.451 23 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 23 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 23 G C 0.359 175.232 174.900 -0.044 0.000 1.033 23 G CA 0.983 46.077 45.100 -0.010 0.000 0.633 23 G HN 1.540 nan 8.290 nan 0.000 0.537 24 I N 2.335 122.867 120.570 -0.064 0.000 2.352 24 I HA 0.529 4.699 4.170 0.000 0.000 0.290 24 I C 1.084 177.041 176.117 -0.267 0.000 1.036 24 I CA 0.559 61.733 61.300 -0.210 0.000 1.336 24 I CB 1.423 39.230 38.000 -0.321 0.000 1.407 24 I HN 0.197 nan 8.210 nan 0.000 0.497 25 G N 6.346 114.996 108.800 -0.250 0.000 2.329 25 G HA2 0.389 4.349 3.960 0.000 0.000 0.309 25 G HA3 0.389 4.349 3.960 0.000 0.000 0.309 25 G C -1.063 173.699 174.900 -0.230 0.000 1.110 25 G CA -0.239 44.774 45.100 -0.146 0.000 0.923 25 G HN 0.359 nan 8.290 nan 0.000 0.430 26 Y N 1.224 121.517 120.300 -0.013 0.000 2.308 26 Y HA 0.364 4.914 4.550 0.000 0.000 0.329 26 Y C 1.172 177.062 175.900 -0.016 0.000 1.111 26 Y CA -0.729 57.363 58.100 -0.014 0.000 1.179 26 Y CB 1.489 39.941 38.460 -0.014 0.000 1.201 26 Y HN 0.391 nan 8.280 nan 0.000 0.483 27 R N 3.491 124.077 120.500 0.142 0.000 3.570 27 R HA 0.245 4.585 4.340 0.000 0.000 0.233 27 R C -1.238 175.117 176.300 0.091 0.000 1.492 27 R CA -0.229 55.937 56.100 0.110 0.000 1.504 27 R CB -0.157 30.209 30.300 0.110 0.000 1.314 27 R HN 0.587 nan 8.270 nan 0.000 0.687 28 V N 5.101 125.053 119.914 0.063 0.000 2.488 28 V HA 0.141 4.261 4.120 0.000 0.000 0.277 28 V C -0.545 175.557 176.094 0.014 0.000 1.046 28 V CA -0.674 61.627 62.300 0.002 0.000 0.986 28 V CB 1.001 32.807 31.823 -0.029 0.000 0.989 28 V HN 0.729 nan 8.190 nan 0.000 0.475 29 N N 6.748 125.470 118.700 0.037 0.000 2.492 29 N HA 0.840 5.580 4.740 0.000 0.000 0.289 29 N C -0.370 175.131 175.510 -0.016 0.000 1.133 29 N CA -0.058 53.052 53.050 0.100 0.000 0.961 29 N CB 2.032 40.621 38.487 0.170 0.000 1.186 29 N HN 0.809 nan 8.380 nan 0.000 0.493 30 A N 0.137 122.903 122.820 -0.090 0.000 4.208 30 A HA 0.785 5.105 4.320 0.000 0.000 0.243 30 A C -1.033 176.411 177.584 -0.233 0.000 0.946 30 A CA -0.243 51.620 52.037 -0.291 0.000 0.652 30 A CB 0.192 18.973 19.000 -0.364 0.000 1.617 30 A HN 0.924 nan 8.150 nan 0.000 0.824 31 T N -1.550 112.844 114.554 -0.266 0.000 2.812 31 T HA 0.577 4.927 4.350 0.000 0.000 0.282 31 T C -2.268 172.375 174.700 -0.094 0.000 0.990 31 T CA -1.638 60.371 62.100 -0.151 0.000 0.960 31 T CB 1.689 70.474 68.868 -0.139 0.000 0.948 31 T HN 0.204 nan 8.240 nan 0.000 0.438 32 P HA -0.354 nan 4.420 nan 0.000 0.227 32 P C 1.938 179.219 177.300 -0.031 0.000 1.141 32 P CA 2.486 65.567 63.100 -0.032 0.000 0.964 32 P CB -0.281 31.411 31.700 -0.014 0.000 0.784 33 S N -0.121 115.566 115.700 -0.022 0.000 2.393 33 S HA -0.324 4.146 4.470 0.000 0.000 0.235 33 S C 2.105 176.691 174.600 -0.023 0.000 1.061 33 S CA 2.088 60.282 58.200 -0.011 0.000 1.129 33 S CB -1.703 61.500 63.200 0.005 0.000 1.011 33 S HN 0.319 nan 8.310 nan 0.000 0.436 34 A N 1.728 124.519 122.820 -0.049 0.000 1.872 34 A HA 0.212 4.532 4.320 0.000 0.000 0.214 34 A C 2.227 179.778 177.584 -0.056 0.000 1.187 34 A CA 1.339 53.341 52.037 -0.058 0.000 0.614 34 A CB -0.833 18.103 19.000 -0.108 0.000 0.826 34 A HN 0.431 nan 8.150 nan 0.000 0.442 35 L N 0.140 121.325 121.223 -0.064 0.000 2.349 35 L HA -0.155 4.185 4.340 0.000 0.000 0.220 35 L C 2.784 179.632 176.870 -0.037 0.000 1.130 35 L CA 1.074 55.881 54.840 -0.054 0.000 0.791 35 L CB -0.941 41.087 42.059 -0.051 0.000 0.918 35 L HN 0.398 nan 8.230 nan 0.000 0.444 36 A N 0.391 123.193 122.820 -0.029 0.000 1.882 36 A HA -0.360 3.961 4.320 0.000 0.000 0.220 36 A C 2.420 179.994 177.584 -0.018 0.000 1.253 36 A CA 3.058 55.084 52.037 -0.019 0.000 0.664 36 A CB -1.332 17.660 19.000 -0.013 0.000 0.838 36 A HN 0.520 nan 8.150 nan 0.000 0.460 37 T N -3.540 111.003 114.554 -0.018 0.000 3.107 37 T HA 0.407 4.757 4.350 0.000 0.000 0.249 37 T C 0.397 175.086 174.700 -0.019 0.000 1.096 37 T CA -0.169 61.921 62.100 -0.015 0.000 1.012 37 T CB -0.318 68.543 68.868 -0.012 0.000 0.977 37 T HN 0.044 nan 8.240 nan 0.000 0.527 38 L N 2.739 123.946 121.223 -0.026 0.000 2.456 38 L HA 0.514 4.854 4.340 0.000 0.000 0.272 38 L C 0.587 177.440 176.870 -0.029 0.000 1.189 38 L CA 0.582 55.404 54.840 -0.031 0.000 0.846 38 L CB -0.346 41.687 42.059 -0.044 0.000 1.111 38 L HN 0.584 nan 8.230 nan 0.000 0.475 39 N N 2.154 120.838 118.700 -0.027 0.000 2.324 39 N HA 0.429 5.169 4.740 0.000 0.000 0.285 39 N C -0.585 174.910 175.510 -0.025 0.000 1.076 39 N CA -0.745 52.291 53.050 -0.024 0.000 0.864 39 N CB 1.070 39.547 38.487 -0.017 0.000 1.632 39 N HN 0.669 nan 8.380 nan 0.000 0.478 40 Q N 0.069 119.854 119.800 -0.026 0.000 2.369 40 Q HA 0.400 4.740 4.340 0.000 0.000 0.295 40 Q C 1.269 177.258 176.000 -0.018 0.000 1.075 40 Q CA 1.813 57.601 55.803 -0.026 0.000 0.941 40 Q CB 0.177 28.901 28.738 -0.023 0.000 1.260 40 Q HN 1.880 nan 8.270 nan 0.000 0.417 41 G N 2.353 111.143 108.800 -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 -0.752 174.142 174.900 -0.010 0.000 1.040 41 G CA 0.417 45.510 45.100 -0.011 0.000 1.004 41 G HN 0.536 nan 8.290 nan 0.000 0.509 42 S N -0.536 115.157 115.700 -0.010 0.000 2.536 42 S HA 0.531 5.001 4.470 0.000 0.000 0.271 42 S C -0.664 173.932 174.600 -0.006 0.000 1.134 42 S CA -1.000 57.195 58.200 -0.008 0.000 0.897 42 S CB 1.994 65.187 63.200 -0.011 0.000 1.094 42 S HN 0.315 nan 8.310 nan 0.000 0.473 43 Q N 1.370 121.168 119.800 -0.003 0.000 2.286 43 Q HA 0.602 4.942 4.340 0.000 0.000 0.267 43 Q C -0.368 175.631 176.000 -0.002 0.000 1.028 43 Q CA 0.141 55.944 55.803 -0.000 0.000 0.901 43 Q CB 1.213 29.952 28.738 0.002 0.000 1.183 43 Q HN 0.851 nan 8.270 nan 0.000 0.392 44 A N 3.519 126.338 122.820 -0.002 0.000 2.549 44 A HA 0.712 5.032 4.320 0.000 0.000 0.297 44 A C -0.920 176.662 177.584 -0.003 0.000 1.061 44 A CA -0.821 51.213 52.037 -0.005 0.000 0.690 44 A CB 1.626 20.618 19.000 -0.012 0.000 1.287 44 A HN 0.696 nan 8.150 nan 0.000 0.402 45 R N 0.803 121.301 120.500 -0.003 0.000 2.589 45 R HA 0.772 5.112 4.340 0.000 0.000 0.293 45 R C -1.976 174.321 176.300 -0.005 0.000 0.963 45 R CA -0.517 55.582 56.100 -0.002 0.000 0.905 45 R CB 1.249 31.553 30.300 0.005 0.000 1.144 45 R HN 0.523 nan 8.270 nan 0.000 0.459 46 L N 5.353 126.571 121.223 -0.009 0.000 2.454 46 L HA 0.333 4.673 4.340 0.000 0.000 0.258 46 L C -1.056 175.819 176.870 0.008 0.000 1.025 46 L CA -0.628 54.205 54.840 -0.011 0.000 0.901 46 L CB 1.765 43.804 42.059 -0.033 0.000 1.210 46 L HN 0.565 nan 8.230 nan 0.000 0.457 47 V N 3.408 123.335 119.914 0.022 0.000 2.644 47 V HA 0.120 4.240 4.120 0.000 0.000 0.303 47 V C 0.945 177.080 176.094 0.068 0.000 1.058 47 V CA 1.234 63.544 62.300 0.018 0.000 1.228 47 V CB -0.328 31.501 31.823 0.010 0.000 0.861 47 V HN 0.923 nan 8.190 nan 0.000 0.484 48 T N 2.298 116.868 114.554 0.027 0.000 2.778 48 T HA 0.886 5.236 4.350 0.000 0.000 0.293 48 T C -0.716 173.998 174.700 0.022 0.000 1.144 48 T CA -0.375 61.795 62.100 0.117 0.000 1.010 48 T CB 2.371 71.280 68.868 0.067 0.000 1.325 48 T HN 1.325 nan 8.240 nan 0.000 0.515 49 A N 1.461 124.380 122.820 0.164 0.000 2.437 49 A HA 0.672 4.992 4.320 0.000 0.000 0.293 49 A C -0.504 177.229 177.584 0.248 0.000 1.038 49 A CA -0.888 51.268 52.037 0.199 0.000 0.708 49 A CB 1.255 20.382 19.000 0.211 0.000 1.251 49 A HN 1.315 nan 8.150 nan 0.000 0.409 50 M N 3.040 122.768 119.600 0.212 0.000 2.318 50 M HA 0.802 5.282 4.480 0.000 0.000 0.347 50 M C -1.780 174.624 176.300 0.174 0.000 1.175 50 M CA -0.337 55.037 55.300 0.123 0.000 1.075 50 M CB 1.553 34.203 32.600 0.083 0.000 1.614 50 M HN 0.324 nan 8.290 nan 0.000 0.456 51 V N 5.484 125.480 119.914 0.136 0.000 2.487 51 V HA 0.608 4.728 4.120 0.000 0.000 0.298 51 V C -0.465 175.690 176.094 0.102 0.000 1.028 51 V CA -0.666 61.744 62.300 0.183 0.000 0.860 51 V CB 1.871 33.893 31.823 0.331 0.000 0.991 51 V HN 0.830 nan 8.190 nan 0.000 0.427 52 V N 3.723 123.691 119.914 0.090 0.000 2.769 52 V HA 0.929 5.049 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 -0.756 61.581 62.300 0.062 0.000 0.952 52 V CB 1.898 33.752 31.823 0.052 0.000 1.019 52 V HN 0.903 nan 8.190 nan 0.000 0.445 53 R N 0.239 120.767 120.500 0.047 0.000 2.765 53 R HA 0.272 4.612 4.340 0.000 0.000 0.277 53 R C 0.740 177.059 176.300 0.032 0.000 1.028 53 R CA -0.364 55.761 56.100 0.042 0.000 0.860 53 R CB 1.092 31.422 30.300 0.050 0.000 1.270 53 R HN 0.892 nan 8.270 nan 0.000 0.484 54 E N 1.490 121.707 120.200 0.028 0.000 2.154 54 E HA -0.312 4.038 4.350 0.000 0.000 0.240 54 E C 0.313 176.926 176.600 0.021 0.000 1.059 54 E CA 2.662 59.075 56.400 0.022 0.000 0.954 54 E CB -0.081 29.630 29.700 0.020 0.000 0.842 54 E HN 0.758 nan 8.360 nan 0.000 0.508 55 D N -0.047 120.367 120.400 0.022 0.000 2.325 55 D HA 0.012 4.652 4.640 0.000 0.000 0.225 55 D C -0.116 176.196 176.300 0.021 0.000 1.096 55 D CA 0.367 54.379 54.000 0.019 0.000 0.844 55 D CB -0.071 40.740 40.800 0.018 0.000 0.925 55 D HN 0.108 nan 8.370 nan 0.000 0.513 56 S N -0.952 114.763 115.700 0.025 0.000 2.547 56 S HA 0.606 5.076 4.470 0.000 0.000 0.270 56 S C -0.893 173.720 174.600 0.022 0.000 1.150 56 S CA -1.109 57.105 58.200 0.023 0.000 0.850 56 S CB 2.051 65.270 63.200 0.032 0.000 1.118 56 S HN 0.127 nan 8.310 nan 0.000 0.461 57 M N 2.235 121.841 119.600 0.010 0.000 2.098 57 M HA 0.469 4.949 4.480 0.000 0.000 0.265 57 M C -1.715 174.568 176.300 -0.029 0.000 0.940 57 M CA 0.230 55.534 55.300 0.007 0.000 1.007 57 M CB 1.475 34.087 32.600 0.019 0.000 1.823 57 M HN 0.842 nan 8.290 nan 0.000 0.453 58 T N 4.430 118.935 114.554 -0.081 0.000 2.856 58 T HA 0.645 4.995 4.350 0.000 0.000 0.283 58 T C -0.861 173.626 174.700 -0.354 0.000 1.008 58 T CA -0.618 61.332 62.100 -0.250 0.000 0.997 58 T CB 1.756 70.369 68.868 -0.426 0.000 0.992 58 T HN 0.572 nan 8.240 nan 0.000 0.454 59 L N 2.578 123.572 121.223 -0.382 0.000 2.334 59 L HA 0.614 4.954 4.340 0.000 0.000 0.273 59 L C -1.423 175.197 176.870 -0.417 0.000 1.013 59 L CA -0.954 53.726 54.840 -0.267 0.000 0.816 59 L CB 1.298 43.299 42.059 -0.098 0.000 1.278 59 L HN 0.658 nan 8.230 nan 0.000 0.431 60 Y N 0.832 121.123 120.300 -0.015 0.000 2.354 60 Y HA 0.517 5.067 4.550 0.000 0.000 0.330 60 Y C 0.563 176.304 175.900 -0.265 0.000 1.011 60 Y CA -0.823 57.164 58.100 -0.187 0.000 1.099 60 Y CB 1.995 40.285 38.460 -0.283 0.000 1.179 60 Y HN 0.539 nan 8.280 nan 0.000 0.442 61 G N 1.756 110.319 108.800 -0.395 0.000 2.547 61 G HA2 0.678 4.638 3.960 0.000 0.000 0.291 61 G HA3 0.678 4.638 3.960 0.000 0.000 0.291 61 G C -1.587 172.581 174.900 -1.220 0.000 1.211 61 G CA -0.356 44.472 45.100 -0.454 0.000 0.950 61 G HN 0.359 nan 8.290 nan 0.000 0.504 62 F N -1.910 117.976 119.950 -0.107 0.000 2.672 62 F HA 0.252 4.779 4.527 0.000 0.000 0.311 62 F C 1.118 176.877 175.800 -0.069 0.000 1.113 62 F CA -0.817 57.124 58.000 -0.098 0.000 0.996 62 F CB 1.757 40.686 39.000 -0.119 0.000 1.286 62 F HN 0.414 nan 8.300 nan 0.000 0.441 63 S N 0.009 115.763 115.700 0.089 0.000 2.462 63 S HA -0.061 4.409 4.470 0.000 0.000 0.243 63 S C -0.126 174.506 174.600 0.054 0.000 1.003 63 S CA 1.627 59.855 58.200 0.046 0.000 0.970 63 S CB -0.861 62.361 63.200 0.037 0.000 0.762 63 S HN 0.788 nan 8.310 nan 0.000 0.510 64 D N -1.994 118.455 120.400 0.083 0.000 2.769 64 D HA 0.576 5.216 4.640 0.000 0.000 0.309 64 D C 0.406 176.709 176.300 0.006 0.000 1.315 64 D CA -0.175 53.848 54.000 0.037 0.000 0.780 64 D CB 0.439 41.254 40.800 0.024 0.000 1.312 64 D HN -0.069 nan 8.370 nan 0.000 0.437 65 A N 0.384 123.186 122.820 -0.029 0.000 1.830 65 A HA -0.170 4.150 4.320 0.000 0.000 0.214 65 A C 1.768 179.296 177.584 -0.092 0.000 1.218 65 A CA 2.597 54.584 52.037 -0.083 0.000 0.628 65 A CB -1.477 17.495 19.000 -0.046 0.000 0.860 65 A HN 0.835 nan 8.150 nan 0.000 0.454 66 E N -0.578 119.591 120.200 -0.050 0.000 2.446 66 E HA -0.368 3.982 4.350 0.000 0.000 0.248 66 E C 1.947 178.507 176.600 -0.066 0.000 1.081 66 E CA 2.268 58.642 56.400 -0.043 0.000 1.143 66 E CB -0.386 29.305 29.700 -0.015 0.000 1.012 66 E HN 0.672 nan 8.360 nan 0.000 0.487 67 N N -0.092 118.580 118.700 -0.045 0.000 2.000 67 N HA -0.236 4.504 4.740 0.000 0.000 0.198 67 N C 1.977 177.337 175.510 -0.251 0.000 1.057 67 N CA 1.313 54.333 53.050 -0.050 0.000 0.858 67 N CB -0.525 38.010 38.487 0.080 0.000 1.057 67 N HN 0.188 nan 8.380 nan 0.000 0.423 68 R N 1.367 121.596 120.500 -0.450 0.000 2.191 68 R HA -0.236 4.104 4.340 0.000 0.000 0.248 68 R C 1.286 177.303 176.300 -0.472 0.000 1.127 68 R CA 2.257 57.828 56.100 -0.881 0.000 0.943 68 R CB -0.810 29.132 30.300 -0.597 0.000 0.891 68 R HN 0.239 nan 8.270 nan 0.000 0.439 69 D N 0.122 120.355 120.400 -0.278 0.000 2.127 69 D HA -0.204 4.436 4.640 0.000 0.000 0.190 69 D C 1.980 178.205 176.300 -0.125 0.000 1.000 69 D CA 1.593 55.498 54.000 -0.158 0.000 0.839 69 D CB -0.367 40.376 40.800 -0.096 0.000 0.955 69 D HN 0.146 nan 8.370 nan 0.000 0.446 70 L N -0.128 121.031 121.223 -0.106 0.000 2.042 70 L HA -0.117 4.223 4.340 0.000 0.000 0.210 70 L C 2.213 179.038 176.870 -0.074 0.000 1.076 70 L CA 1.188 55.986 54.840 -0.069 0.000 0.749 70 L CB -1.392 40.649 42.059 -0.030 0.000 0.893 70 L HN 0.098 nan 8.230 nan 0.000 0.432 71 F N -0.406 119.379 119.950 -0.274 0.000 2.120 71 F HA -0.270 4.257 4.527 0.000 0.000 0.300 71 F C 2.165 177.859 175.800 -0.177 0.000 1.095 71 F CA 1.384 59.238 58.000 -0.242 0.000 1.249 71 F CB -0.265 38.448 39.000 -0.477 0.000 0.995 71 F HN -0.002 nan 8.300 nan 0.000 0.480 72 L N 1.001 122.120 121.223 -0.174 0.000 1.943 72 L HA -0.149 4.191 4.340 0.000 0.000 0.215 72 L C 2.888 179.607 176.870 -0.252 0.000 1.074 72 L CA 2.069 56.776 54.840 -0.221 0.000 0.759 72 L CB -2.009 40.013 42.059 -0.061 0.000 0.888 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 A N -0.371 122.359 122.820 -0.151 0.000 1.900 73 A HA -0.346 3.974 4.320 0.000 0.000 0.225 73 A C 2.327 179.821 177.584 -0.149 0.000 1.414 73 A CA 2.850 54.818 52.037 -0.115 0.000 0.702 73 A CB -1.337 17.614 19.000 -0.081 0.000 0.845 73 A HN 0.428 nan 8.150 nan 0.000 0.478 74 L N -1.011 120.100 121.223 -0.187 0.000 1.978 74 L HA -0.258 4.082 4.340 0.000 0.000 0.218 74 L C 2.619 179.352 176.870 -0.228 0.000 1.075 74 L CA 1.927 56.652 54.840 -0.191 0.000 0.767 74 L CB -0.639 41.299 42.059 -0.202 0.000 0.890 74 L HN 0.481 nan 8.230 nan 0.000 0.434 75 L N -0.251 120.749 121.223 -0.372 0.000 2.103 75 L HA -0.344 3.996 4.340 0.000 0.000 0.215 75 L C 2.786 179.557 176.870 -0.165 0.000 1.080 75 L CA 1.772 56.430 54.840 -0.303 0.000 0.764 75 L CB -0.601 41.230 42.059 -0.379 0.000 0.890 75 L HN 0.554 nan 8.230 nan 0.000 0.435 76 S N -0.951 114.664 115.700 -0.142 0.000 2.488 76 S HA -0.096 4.374 4.470 0.000 0.000 0.246 76 S C 0.854 175.414 174.600 -0.066 0.000 0.992 76 S CA 0.423 58.572 58.200 -0.085 0.000 0.963 76 S CB -0.504 62.653 63.200 -0.072 0.000 0.754 76 S HN 0.159 nan 8.310 nan 0.000 0.519 77 V N 0.940 120.809 119.914 -0.076 0.000 3.170 77 V HA 0.438 4.558 4.120 0.000 0.000 0.309 77 V C 0.718 176.784 176.094 -0.047 0.000 1.071 77 V CA -0.730 61.537 62.300 -0.055 0.000 1.063 77 V CB 1.463 33.253 31.823 -0.055 0.000 1.123 77 V HN 0.305 nan 8.190 nan 0.000 0.464 78 S N 0.525 116.205 115.700 -0.034 0.000 2.586 78 S HA 0.546 5.016 4.470 0.000 0.000 0.274 78 S C 1.073 175.657 174.600 -0.027 0.000 1.281 78 S CA 0.559 58.743 58.200 -0.026 0.000 1.035 78 S CB 0.819 64.008 63.200 -0.018 0.000 0.962 78 S HN 1.533 nan 8.310 nan 0.000 0.512 79 G N 1.848 110.634 108.800 -0.023 0.000 2.396 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 79 G C 0.327 175.209 174.900 -0.029 0.000 1.069 79 G CA 0.231 45.318 45.100 -0.022 0.000 0.633 79 G HN 1.092 nan 8.290 nan 0.000 0.517 80 V N 2.697 122.586 119.914 -0.043 0.000 2.405 80 V HA 0.652 4.772 4.120 0.000 0.000 0.264 80 V C 1.038 177.091 176.094 -0.068 0.000 1.048 80 V CA 0.679 62.943 62.300 -0.061 0.000 0.966 80 V CB 0.532 32.304 31.823 -0.086 0.000 1.015 80 V HN 1.070 nan 8.190 nan 0.000 0.477 81 G N 7.025 115.795 108.800 -0.050 0.000 2.488 81 G HA2 0.534 4.494 3.960 0.000 0.000 0.318 81 G HA3 0.534 4.494 3.960 0.000 0.000 0.318 81 G C -1.773 173.096 174.900 -0.051 0.000 1.188 81 G CA -0.845 44.235 45.100 -0.033 0.000 0.944 81 G HN 0.529 nan 8.290 nan 0.000 0.495 82 P HA -0.182 nan 4.420 nan 0.000 0.213 82 P C 1.697 178.997 177.300 -0.001 0.000 1.170 82 P CA 0.944 64.047 63.100 0.006 0.000 0.898 82 P CB 0.151 31.954 31.700 0.172 0.000 0.787 83 R N -0.768 119.737 120.500 0.007 0.000 2.179 83 R HA -0.194 4.146 4.340 0.000 0.000 0.238 83 R C 2.408 178.708 176.300 -0.000 0.000 1.119 83 R CA 1.536 57.636 56.100 0.000 0.000 0.915 83 R CB -1.606 28.709 30.300 0.026 0.000 0.870 83 R HN 0.166 nan 8.270 nan 0.000 0.432 84 L N 0.715 121.935 121.223 -0.005 0.000 1.991 84 L HA -0.285 4.055 4.340 0.000 0.000 0.221 84 L C 2.417 179.286 176.870 -0.002 0.000 1.079 84 L CA 2.338 57.170 54.840 -0.014 0.000 0.778 84 L CB -1.605 40.438 42.059 -0.028 0.000 0.893 84 L HN 0.343 nan 8.230 nan 0.000 0.437 85 A N -0.351 122.467 122.820 -0.004 0.000 1.870 85 A HA -0.362 3.958 4.320 0.000 0.000 0.219 85 A C 2.182 179.871 177.584 0.176 0.000 1.286 85 A CA 3.074 55.137 52.037 0.044 0.000 0.682 85 A CB -0.738 18.202 19.000 -0.100 0.000 0.844 85 A HN 0.534 nan 8.150 nan 0.000 0.460 86 M N -0.974 118.771 119.600 0.241 0.000 2.609 86 M HA -0.341 4.139 4.480 0.000 0.000 0.261 86 M C 2.480 178.808 176.300 0.047 0.000 1.061 86 M CA 2.246 57.604 55.300 0.096 0.000 1.068 86 M CB -2.192 30.366 32.600 -0.070 0.000 1.258 86 M HN 0.639 nan 8.290 nan 0.000 0.471 87 A N 0.156 122.980 122.820 0.006 0.000 1.899 87 A HA -0.335 3.985 4.320 0.000 0.000 0.230 87 A C 2.267 179.828 177.584 -0.037 0.000 1.593 87 A CA 3.806 55.831 52.037 -0.020 0.000 0.728 87 A CB -1.721 17.262 19.000 -0.029 0.000 0.848 87 A HN 0.661 nan 8.150 nan 0.000 0.490 88 T N 0.546 115.074 114.554 -0.043 0.000 2.516 88 T HA -0.237 4.113 4.350 0.000 0.000 0.261 88 T C 1.838 176.521 174.700 -0.029 0.000 1.130 88 T CA 1.780 63.825 62.100 -0.092 0.000 1.193 88 T CB -0.760 68.079 68.868 -0.049 0.000 0.864 88 T HN 0.396 nan 8.240 nan 0.000 0.410 89 L N 0.991 122.253 121.223 0.066 0.000 2.010 89 L HA -0.267 4.073 4.340 0.000 0.000 0.219 89 L C 3.144 180.058 176.870 0.073 0.000 1.077 89 L CA 1.675 56.582 54.840 0.112 0.000 0.773 89 L CB -1.032 41.149 42.059 0.204 0.000 0.892 89 L HN 0.353 nan 8.230 nan 0.000 0.436 90 A N -0.452 122.389 122.820 0.035 0.000 1.903 90 A HA -0.200 4.120 4.320 0.000 0.000 0.219 90 A C 2.289 179.891 177.584 0.030 0.000 1.191 90 A CA 2.441 54.486 52.037 0.012 0.000 0.638 90 A CB -0.893 18.101 19.000 -0.010 0.000 0.823 90 A HN 0.235 nan 8.150 nan 0.000 0.451 91 V N -0.337 119.584 119.914 0.012 0.000 2.249 91 V HA -0.076 4.044 4.120 0.000 0.000 0.239 91 V C 1.025 177.247 176.094 0.213 0.000 1.038 91 V CA 1.185 63.520 62.300 0.058 0.000 1.005 91 V CB -0.807 30.973 31.823 -0.072 0.000 0.646 91 V HN 0.683 nan 8.190 nan 0.000 0.455 92 H N 0.956 120.041 119.070 0.024 0.000 2.580 92 H HA 0.246 4.802 4.556 0.000 0.000 0.322 92 H C -0.210 175.138 175.328 0.033 0.000 1.082 92 H CA -0.759 55.303 56.048 0.024 0.000 1.383 92 H CB 0.822 30.597 29.762 0.020 0.000 1.450 92 H HN 0.511 nan 8.280 nan 0.000 0.505 93 D N 2.571 123.058 120.400 0.145 0.000 2.289 93 D HA 0.035 4.675 4.640 0.000 0.000 0.266 93 D C 1.208 177.561 176.300 0.087 0.000 1.243 93 D CA -0.046 54.009 54.000 0.093 0.000 1.019 93 D CB 0.208 41.040 40.800 0.054 0.000 1.126 93 D HN 0.490 nan 8.370 nan 0.000 0.541 94 A N 0.108 122.964 122.820 0.060 0.000 1.824 94 A HA 0.213 4.533 4.320 0.000 0.000 0.215 94 A C 2.337 179.940 177.584 0.031 0.000 1.244 94 A CA 2.764 54.828 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 -0.218 122.612 122.820 0.017 0.000 1.900 95 A HA -0.196 4.124 4.320 0.000 0.000 0.225 95 A C 2.578 180.161 177.584 -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 -1.019 121.793 122.820 -0.014 0.000 1.859 96 A HA -0.109 4.211 4.320 0.000 0.000 0.218 96 A C 2.154 179.731 177.584 -0.010 0.000 1.209 96 A CA 2.290 54.297 52.037 -0.050 0.000 0.639 96 A CB -0.999 17.927 19.000 -0.124 0.000 0.835 96 A HN 1.022 nan 8.150 nan 0.000 0.450 97 L N -0.357 120.892 121.223 0.044 0.000 1.957 97 L HA -0.267 4.073 4.340 0.000 0.000 0.228 97 L C 2.461 179.357 176.870 0.043 0.000 1.086 97 L CA 2.837 57.729 54.840 0.086 0.000 0.796 97 L CB -1.110 41.005 42.059 0.094 0.000 0.900 97 L HN 0.547 nan 8.230 nan 0.000 0.439 98 R N -1.348 119.169 120.500 0.029 0.000 2.189 98 R HA -0.356 3.984 4.340 0.000 0.000 0.252 98 R C 2.324 178.629 176.300 0.009 0.000 1.134 98 R CA 3.211 59.319 56.100 0.015 0.000 0.954 98 R CB -0.726 29.580 30.300 0.009 0.000 0.890 98 R HN 0.711 nan 8.270 nan 0.000 0.443 99 Q N -0.424 119.378 119.800 0.004 0.000 2.030 99 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 99 Q C 2.251 178.251 176.000 -0.000 0.000 0.986 99 Q CA 2.235 58.036 55.803 -0.004 0.000 0.843 99 Q CB -1.248 27.481 28.738 -0.015 0.000 0.904 99 Q HN 0.693 nan 8.270 nan 0.000 0.420 100 A N 0.684 123.507 122.820 0.005 0.000 1.882 100 A HA -0.047 4.273 4.320 0.000 0.000 0.220 100 A C 1.284 178.878 177.584 0.015 0.000 1.253 100 A CA 1.668 53.714 52.037 0.015 0.000 0.664 100 A CB -0.933 18.096 19.000 0.049 0.000 0.838 100 A HN 0.666 nan 8.150 nan 0.000 0.460 101 L N -2.126 119.107 121.223 0.018 0.000 2.506 101 L HA 0.326 4.666 4.340 0.000 0.000 0.281 101 L C 1.457 178.331 176.870 0.006 0.000 1.228 101 L CA 1.189 56.035 54.840 0.011 0.000 0.850 101 L CB -0.915 41.149 42.059 0.008 0.000 1.110 101 L HN 1.239 nan 8.230 nan 0.000 0.496 102 A N 2.264 125.087 122.820 0.004 0.000 1.254 102 A HA -0.290 4.030 4.320 0.000 0.000 0.221 102 A C 1.465 179.050 177.584 0.001 0.000 0.750 102 A CA 1.349 53.387 52.037 0.002 0.000 1.097 102 A CB -2.248 16.753 19.000 0.001 0.000 1.470 102 A HN 0.796 nan 8.150 nan 0.000 0.723 103 D N -0.101 120.299 120.400 0.001 0.000 2.392 103 D HA 0.354 4.994 4.640 0.000 0.000 0.228 103 D C 1.130 177.431 176.300 0.002 0.000 1.003 103 D CA 1.833 55.833 54.000 -0.000 0.000 0.917 103 D CB -0.900 39.897 40.800 -0.004 0.000 0.890 103 D HN 1.858 nan 8.370 nan 0.000 0.532 104 S N -1.178 114.525 115.700 0.005 0.000 3.309 104 S HA -0.235 4.235 4.470 0.000 0.000 0.373 104 S C 1.055 175.660 174.600 0.010 0.000 1.083 104 S CA 0.924 59.128 58.200 0.007 0.000 1.059 104 S CB -2.351 60.852 63.200 0.004 0.000 0.901 104 S HN 1.126 nan 8.310 nan 0.000 0.505 105 D N 0.435 120.841 120.400 0.011 0.000 2.895 105 D HA 0.311 4.951 4.640 0.000 0.000 0.235 105 D C 1.417 177.731 176.300 0.025 0.000 1.205 105 D CA 0.835 54.843 54.000 0.013 0.000 1.047 105 D CB -0.834 39.970 40.800 0.005 0.000 1.192 105 D HN 0.627 nan 8.370 nan 0.000 0.437 106 V N -0.215 119.712 119.914 0.022 0.000 2.257 106 V HA -0.346 3.774 4.120 0.000 0.000 0.257 106 V C 2.812 178.925 176.094 0.032 0.000 1.077 106 V CA 3.467 65.782 62.300 0.025 0.000 1.063 106 V CB -0.975 30.857 31.823 0.015 0.000 0.664 106 V HN 0.798 nan 8.190 nan 0.000 0.450 107 A N 0.090 122.925 122.820 0.025 0.000 1.882 107 A HA -0.341 3.979 4.320 0.000 0.000 0.220 107 A C 2.458 180.071 177.584 0.048 0.000 1.253 107 A CA 3.874 55.928 52.037 0.027 0.000 0.664 107 A CB -1.628 17.383 19.000 0.018 0.000 0.838 107 A HN 0.885 nan 8.150 nan 0.000 0.460 108 S N 0.200 115.931 115.700 0.052 0.000 2.389 108 S HA -0.260 4.210 4.470 0.000 0.000 0.229 108 S C 1.828 176.548 174.600 0.199 0.000 1.048 108 S CA 1.797 60.052 58.200 0.092 0.000 1.117 108 S CB -0.942 62.282 63.200 0.039 0.000 1.020 108 S HN 0.476 nan 8.310 nan 0.000 0.430 109 L N 1.247 122.560 121.223 0.151 0.000 1.941 109 L HA -0.244 4.096 4.340 0.000 0.000 0.224 109 L C 2.764 179.666 176.870 0.053 0.000 1.081 109 L CA 1.962 56.867 54.840 0.109 0.000 0.784 109 L CB -1.935 40.155 42.059 0.052 0.000 0.894 109 L HN 0.335 nan 8.230 nan 0.000 0.436 110 T N -0.516 114.060 114.554 0.036 0.000 2.780 110 T HA -0.414 3.936 4.350 0.000 0.000 0.255 110 T C 2.088 176.797 174.700 0.016 0.000 1.065 110 T CA 2.709 64.820 62.100 0.019 0.000 1.155 110 T CB -1.011 67.870 68.868 0.022 0.000 0.837 110 T HN 0.578 nan 8.240 nan 0.000 0.479 111 R N 0.833 121.362 120.500 0.048 0.000 2.407 111 R HA 0.102 4.442 4.340 0.000 0.000 0.241 111 R C 1.200 177.502 176.300 0.002 0.000 1.180 111 R CA 1.294 57.427 56.100 0.056 0.000 1.048 111 R CB -1.555 28.833 30.300 0.146 0.000 0.847 111 R HN 0.476 nan 8.270 nan 0.000 0.488 112 V N 1.156 121.039 119.914 -0.051 0.000 2.644 112 V HA 0.327 4.447 4.120 0.000 0.000 0.295 112 V C -2.106 173.959 176.094 -0.048 0.000 1.053 112 V CA -2.275 59.969 62.300 -0.092 0.000 0.987 112 V CB 1.930 33.660 31.823 -0.154 0.000 1.006 112 V HN 0.230 nan 8.190 nan 0.000 0.472 113 P HA 0.146 nan 4.420 nan 0.000 0.274 113 P C 0.767 178.051 177.300 -0.027 0.000 1.264 113 P CA 0.457 63.542 63.100 -0.025 0.000 0.795 113 P CB 0.277 31.964 31.700 -0.021 0.000 1.064 114 G N 0.068 108.858 108.800 -0.018 0.000 2.467 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.302 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.302 114 G C -0.025 174.862 174.900 -0.022 0.000 0.930 114 G CA 0.205 45.295 45.100 -0.017 0.000 1.008 114 G HN 0.470 nan 8.290 nan 0.000 0.512 115 I N 0.714 121.272 120.570 -0.021 0.000 2.714 115 I HA 0.235 4.406 4.170 0.000 0.000 0.274 115 I C 1.114 177.223 176.117 -0.013 0.000 1.261 115 I CA -0.085 61.202 61.300 -0.022 0.000 1.008 115 I CB 0.609 38.587 38.000 -0.035 0.000 1.289 115 I HN 0.211 nan 8.210 nan 0.000 0.529 116 G N 2.567 111.361 108.800 -0.009 0.000 2.516 116 G HA2 0.383 4.343 3.960 0.000 0.000 0.276 116 G HA3 0.383 4.343 3.960 0.000 0.000 0.276 116 G C 1.091 175.989 174.900 -0.003 0.000 1.390 116 G CA 0.598 45.695 45.100 -0.005 0.000 1.050 116 G HN 0.534 nan 8.290 nan 0.000 0.519 117 R N -0.374 120.126 120.500 -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 2.084 58.184 56.100 0.001 0.000 0.945 117 R CB -1.541 28.760 30.300 0.002 0.000 0.841 117 R HN 0.761 nan 8.270 nan 0.000 0.429 118 R N 0.068 120.566 120.500 -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 1.927 58.025 56.100 -0.004 0.000 0.951 118 R CB -1.611 28.687 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 -0.278 3.682 3.960 0.000 0.000 0.217 119 G HA3 -0.278 3.682 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 1.854 46.947 45.100 -0.011 0.000 0.794 119 G HN 0.558 nan 8.290 nan 0.000 0.580 120 A N 0.746 123.562 122.820 -0.007 0.000 1.894 120 A HA -0.272 4.048 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 2.662 54.698 52.037 -0.001 0.000 0.660 120 A CB -0.907 18.097 19.000 0.006 0.000 0.835 120 A HN 0.480 nan 8.150 nan 0.000 0.461 121 E N -0.978 119.222 120.200 -0.001 0.000 2.068 121 E HA -0.263 4.087 4.350 0.000 0.000 0.207 121 E C 2.285 178.883 176.600 -0.004 0.000 1.032 121 E CA 2.059 58.458 56.400 -0.001 0.000 0.839 121 E CB -0.164 29.535 29.700 -0.001 0.000 0.758 121 E HN 0.596 nan 8.360 nan 0.000 0.457 122 R N 0.003 120.499 120.500 -0.006 0.000 2.113 122 R HA -0.182 4.158 4.340 0.000 0.000 0.231 122 R C 2.458 178.751 176.300 -0.011 0.000 1.129 122 R CA 1.992 58.087 56.100 -0.009 0.000 0.915 122 R CB -0.611 29.682 30.300 -0.012 0.000 0.837 122 R HN 0.228 nan 8.270 nan 0.000 0.430 123 I N 0.471 121.032 120.570 -0.014 0.000 2.103 123 I HA -0.408 3.762 4.170 0.000 0.000 0.241 123 I C 2.381 178.491 176.117 -0.011 0.000 1.036 123 I CA 1.879 63.169 61.300 -0.016 0.000 1.300 123 I CB -1.024 36.968 38.000 -0.015 0.000 1.010 123 I HN 0.099 nan 8.210 nan 0.000 0.406 124 V N 1.060 120.972 119.914 -0.004 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 -0.878 30.947 31.823 0.002 0.000 0.636 124 V HN 0.447 nan 8.190 nan 0.000 0.445 125 L N 0.101 121.321 121.223 -0.004 0.000 2.043 125 L HA -0.203 4.137 4.340 0.000 0.000 0.212 125 L C 2.397 179.263 176.870 -0.008 0.000 1.075 125 L CA 2.095 56.932 54.840 -0.005 0.000 0.752 125 L CB -0.954 41.102 42.059 -0.005 0.000 0.891 125 L HN 0.303 nan 8.230 nan 0.000 0.432 126 E N -0.037 120.157 120.200 -0.011 0.000 2.049 126 E HA -0.177 4.173 4.350 0.000 0.000 0.198 126 E C 1.638 178.229 176.600 -0.015 0.000 1.007 126 E CA 2.094 58.485 56.400 -0.015 0.000 0.809 126 E CB -0.324 29.364 29.700 -0.020 0.000 0.749 126 E HN 0.598 nan 8.360 nan 0.000 0.450 127 L N -2.012 119.203 121.223 -0.014 0.000 2.617 127 L HA 0.391 4.731 4.340 0.000 0.000 0.193 127 L C 1.805 178.670 176.870 -0.008 0.000 1.655 127 L CA 0.205 55.037 54.840 -0.013 0.000 3.079 127 L CB -0.767 41.282 42.059 -0.016 0.000 2.896 127 L HN 0.134 nan 8.230 nan 0.000 0.876 128 A N 0.446 123.262 122.820 -0.006 0.000 1.282 128 A HA -0.466 3.854 4.320 0.000 0.000 0.226 128 A C 1.590 179.172 177.584 -0.003 0.000 0.465 128 A CA 2.220 54.255 52.037 -0.003 0.000 1.095 128 A CB -2.461 16.537 19.000 -0.002 0.000 1.470 128 A HN 0.812 nan 8.150 nan 0.000 0.723 129 D N -0.520 119.877 120.400 -0.004 0.000 2.106 129 D HA -0.164 4.476 4.640 0.000 0.000 0.191 129 D C 1.311 177.608 176.300 -0.003 0.000 0.997 129 D CA 2.070 56.068 54.000 -0.003 0.000 0.834 129 D CB -0.090 40.709 40.800 -0.003 0.000 0.956 129 D HN 0.469 nan 8.370 nan 0.000 0.448 130 K N -0.432 119.965 120.400 -0.006 0.000 3.387 130 K HA 0.088 4.408 4.320 0.000 0.000 0.300 130 K C -0.347 176.250 176.600 -0.006 0.000 0.980 130 K CA 0.181 56.464 56.287 -0.006 0.000 1.098 130 K CB -0.594 31.900 32.500 -0.010 0.000 1.227 130 K HN 0.195 nan 8.250 nan 0.000 0.367 131 V N -2.155 117.757 119.914 -0.004 0.000 3.487 131 V HA 0.137 4.257 4.120 0.000 0.000 0.263 131 V C 1.227 177.320 176.094 -0.001 0.000 1.722 131 V CA 0.395 62.694 62.300 -0.003 0.000 1.066 131 V CB 0.752 32.574 31.823 -0.002 0.000 0.905 131 V HN 0.391 nan 8.190 nan 0.000 0.387 132 G N 1.334 110.134 108.800 -0.001 0.000 2.695 132 G HA2 0.162 4.122 3.960 0.000 0.000 0.219 132 G HA3 0.162 4.122 3.960 0.000 0.000 0.219 132 G C -0.482 174.418 174.900 0.001 0.000 1.295 132 G CA 0.880 45.980 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 0.211 133 P C 0.984 178.286 177.300 0.003 0.000 0.969 133 P CA 0.683 63.784 63.100 0.003 0.000 0.938 133 P CB -0.637 31.065 31.700 0.003 0.000 0.603 149 A N 0.714 123.537 122.820 0.004 0.000 1.983 149 A HA 0.260 4.580 4.320 0.000 0.000 0.207 149 A C 1.829 179.416 177.584 0.004 0.000 1.412 149 A CA 0.729 52.768 52.037 0.004 0.000 0.750 149 A CB -0.484 18.519 19.000 0.004 0.000 1.047 149 A HN -0.034 nan 8.150 nan 0.000 0.504 150 V N 1.373 121.289 119.914 0.004 0.000 2.828 150 V HA -0.161 3.959 4.120 0.000 0.000 0.260 150 V C 1.254 177.351 176.094 0.005 0.000 1.101 150 V CA 1.816 64.118 62.300 0.004 0.000 1.123 150 V CB -1.382 30.443 31.823 0.003 0.000 0.704 150 V HN 0.707 nan 8.190 nan 0.000 0.493 151 R N 0.379 120.882 120.500 0.006 0.000 2.860 151 R HA 0.636 4.976 4.340 0.000 0.000 0.282 151 R C 0.509 176.814 176.300 0.008 0.000 1.408 151 R CA 0.396 56.500 56.100 0.007 0.000 1.636 151 R CB 0.479 30.784 30.300 0.007 0.000 1.187 151 R HN 0.086 nan 8.270 nan 0.000 0.611 152 G N -0.213 108.591 108.800 0.008 0.000 4.474 152 G HA2 -0.125 3.835 3.960 0.000 0.000 0.202 152 G HA3 -0.125 3.835 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 0.234 45.338 45.100 0.008 0.000 0.806 152 G HN 0.433 nan 8.290 nan 0.000 0.508 153 S N -0.164 115.539 115.700 0.006 0.000 2.807 153 S HA 0.139 4.609 4.470 0.000 0.000 0.247 153 S C 1.663 176.263 174.600 0.001 0.000 1.078 153 S CA 0.915 59.117 58.200 0.003 0.000 0.867 153 S CB 0.014 63.215 63.200 0.002 0.000 0.797 153 S HN 0.276 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 0.084 4.204 4.120 0.000 0.000 0.272 154 V C 1.710 177.808 176.094 0.006 0.000 1.228 154 V CA 1.167 63.467 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 -2.235 117.685 119.914 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 0.493 32.328 31.823 0.021 0.000 1.081 155 V HN 0.321 nan 8.190 nan 0.000 0.477 156 E N 0.724 120.930 120.200 0.010 0.000 2.171 156 E HA -0.189 4.161 4.350 0.000 0.000 0.197 156 E C 2.079 178.681 176.600 0.004 0.000 0.997 156 E CA 1.789 58.194 56.400 0.008 0.000 0.810 156 E CB -0.114 29.589 29.700 0.006 0.000 0.738 156 E HN 0.801 nan 8.360 nan 0.000 0.467 157 A N 0.538 123.355 122.820 -0.005 0.000 1.874 157 A HA -0.107 4.213 4.320 0.000 0.000 0.214 157 A C 1.958 179.524 177.584 -0.030 0.000 1.189 157 A CA 0.506 52.531 52.037 -0.020 0.000 0.615 157 A CB -0.366 18.615 19.000 -0.032 0.000 0.830 157 A HN 0.131 nan 8.150 nan 0.000 0.443 158 L N 0.481 121.689 121.223 -0.025 0.000 1.965 158 L HA -0.263 4.077 4.340 0.000 0.000 0.226 158 L C 2.760 179.644 176.870 0.023 0.000 1.083 158 L CA 2.550 57.375 54.840 -0.026 0.000 0.790 158 L CB -1.942 40.153 42.059 0.060 0.000 0.898 158 L HN 0.372 nan 8.230 nan 0.000 0.439 159 V N -0.407 119.541 119.914 0.057 0.000 2.370 159 V HA -0.244 3.876 4.120 0.000 0.000 0.252 159 V C 2.661 178.777 176.094 0.038 0.000 1.068 159 V CA 1.822 64.159 62.300 0.063 0.000 1.061 159 V CB -2.036 29.815 31.823 0.046 0.000 0.656 159 V HN 0.547 nan 8.190 nan 0.000 0.455 160 G N 0.917 109.725 108.800 0.014 0.000 2.459 160 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 160 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 160 G C 1.506 176.406 174.900 -0.000 0.000 1.183 160 G CA 1.510 46.612 45.100 0.004 0.000 0.776 160 G HN 0.526 nan 8.290 nan 0.000 0.552 161 L N 0.084 121.294 121.223 -0.021 0.000 1.970 161 L HA 0.182 4.522 4.340 0.000 0.000 0.212 161 L C 2.564 179.443 176.870 0.015 0.000 1.071 161 L CA 1.942 56.763 54.840 -0.033 0.000 0.751 161 L CB -0.408 41.586 42.059 -0.108 0.000 0.889 161 L HN 0.450 nan 8.230 nan 0.000 0.432 162 G N -3.651 105.185 108.800 0.061 0.000 3.897 162 G HA2 -0.053 3.907 3.960 0.000 0.000 0.207 162 G HA3 -0.053 3.907 3.960 0.000 0.000 0.207 162 G C 0.060 175.098 174.900 0.230 0.000 0.872 162 G CA -0.632 44.541 45.100 0.122 0.000 0.872 162 G HN -0.040 nan 8.290 nan 0.000 0.442 163 F N 2.505 122.455 119.950 -0.001 0.000 2.637 163 F HA 0.419 4.946 4.527 0.000 0.000 0.372 163 F C 1.295 177.095 175.800 -0.001 0.000 1.107 163 F CA -0.167 57.833 58.000 -0.001 0.000 1.325 163 F CB 0.534 39.533 39.000 -0.001 0.000 1.016 163 F HN 0.287 nan 8.300 nan 0.000 0.593 164 A N 4.051 126.915 122.820 0.073 0.000 2.451 164 A HA 0.496 4.816 4.320 0.000 0.000 0.266 164 A C 1.252 178.859 177.584 0.039 0.000 1.119 164 A CA 0.007 52.062 52.037 0.029 0.000 0.786 164 A CB -0.037 18.945 19.000 -0.029 0.000 1.061 164 A HN 1.096 nan 8.150 nan 0.000 0.503 165 A N 3.402 126.249 122.820 0.045 0.000 2.038 165 A HA -0.298 4.022 4.320 0.000 0.000 0.224 165 A C 2.049 179.648 177.584 0.026 0.000 1.190 165 A CA 2.640 54.702 52.037 0.041 0.000 0.668 165 A CB -0.512 18.504 19.000 0.028 0.000 0.820 165 A HN 0.880 nan 8.150 nan 0.000 0.474 166 K N -0.780 119.624 120.400 0.007 0.000 1.991 166 K HA -0.151 4.169 4.320 0.000 0.000 0.212 166 K C 2.301 178.894 176.600 -0.011 0.000 1.049 166 K CA 1.654 57.937 56.287 -0.006 0.000 0.932 166 K CB -0.317 32.171 32.500 -0.020 0.000 0.717 166 K HN 0.405 nan 8.250 nan 0.000 0.441 167 Q N -0.047 119.733 119.800 -0.034 0.000 2.187 167 Q HA 0.119 4.459 4.340 0.000 0.000 0.199 167 Q C 2.092 178.102 176.000 0.017 0.000 0.957 167 Q CA 1.281 57.056 55.803 -0.046 0.000 0.857 167 Q CB -0.113 28.537 28.738 -0.147 0.000 0.929 167 Q HN 0.330 nan 8.270 nan 0.000 0.453 168 A N 0.887 123.749 122.820 0.069 0.000 1.841 168 A HA -0.248 4.072 4.320 0.000 0.000 0.216 168 A C 2.007 179.639 177.584 0.081 0.000 1.199 168 A CA 1.865 53.988 52.037 0.143 0.000 0.621 168 A CB -0.793 18.299 19.000 0.155 0.000 0.835 168 A HN 0.437 nan 8.150 nan 0.000 0.445 169 E N -0.315 119.917 120.200 0.052 0.000 2.169 169 E HA -0.228 4.122 4.350 0.000 0.000 0.202 169 E C 0.672 177.289 176.600 0.028 0.000 1.016 169 E CA 1.501 57.921 56.400 0.034 0.000 0.817 169 E CB 0.018 29.732 29.700 0.023 0.000 0.736 169 E HN 0.655 nan 8.360 nan 0.000 0.462 170 E N -1.730 118.485 120.200 0.025 0.000 2.167 170 E HA 0.390 4.740 4.350 0.000 0.000 0.247 170 E C -0.411 176.205 176.600 0.027 0.000 0.961 170 E CA 0.313 56.724 56.400 0.019 0.000 0.797 170 E CB 0.815 30.519 29.700 0.006 0.000 1.182 170 E HN 0.169 nan 8.360 nan 0.000 0.437 171 A N 2.556 125.398 122.820 0.037 0.000 1.902 171 A HA -0.084 4.236 4.320 0.000 0.000 0.171 171 A C 1.623 179.233 177.584 0.043 0.000 2.094 171 A CA 0.429 52.495 52.037 0.048 0.000 1.626 171 A CB -0.633 18.418 19.000 0.085 0.000 1.568 171 A HN 0.485 nan 8.150 nan 0.000 0.280 172 T N -0.082 114.497 114.554 0.042 0.000 2.612 172 T HA -0.136 4.214 4.350 0.000 0.000 0.259 172 T C 1.441 176.155 174.700 0.022 0.000 1.065 172 T CA 2.469 64.588 62.100 0.031 0.000 1.167 172 T CB -0.543 68.342 68.868 0.029 0.000 0.863 172 T HN 0.283 nan 8.240 nan 0.000 0.407 173 D N 0.382 120.794 120.400 0.020 0.000 2.220 173 D HA -0.167 4.473 4.640 0.000 0.000 0.198 173 D C 2.149 178.457 176.300 0.014 0.000 1.001 173 D CA 1.658 55.667 54.000 0.015 0.000 0.875 173 D CB -0.221 40.586 40.800 0.013 0.000 0.921 173 D HN 0.598 nan 8.370 nan 0.000 0.454 174 Q N -0.002 119.808 119.800 0.017 0.000 1.900 174 Q HA -0.240 4.100 4.340 0.000 0.000 0.219 174 Q C 2.144 178.152 176.000 0.014 0.000 1.012 174 Q CA 3.131 58.943 55.803 0.015 0.000 0.876 174 Q CB -0.304 28.446 28.738 0.019 0.000 0.952 174 Q HN 0.276 nan 8.270 nan 0.000 0.419 175 V N 0.695 120.618 119.914 0.016 0.000 2.282 175 V HA -0.268 3.852 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 1.657 63.965 62.300 0.013 0.000 1.032 175 V CB -1.888 29.943 31.823 0.013 0.000 0.645 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 L N 3.009 124.238 121.223 0.011 0.000 2.091 176 L HA -0.356 3.984 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 2.966 57.811 54.840 0.009 0.000 0.840 176 L CB -1.855 40.210 42.059 0.010 0.000 0.938 176 L HN 0.469 nan 8.230 nan 0.000 0.443 177 D N 0.031 120.435 120.400 0.007 0.000 2.311 177 D HA 0.027 4.667 4.640 0.000 0.000 0.212 177 D C 1.461 177.764 176.300 0.005 0.000 0.972 177 D CA 1.250 55.253 54.000 0.006 0.000 0.887 177 D CB -0.618 40.186 40.800 0.006 0.000 0.915 177 D HN 0.625 nan 8.370 nan 0.000 0.497 178 G N 0.330 109.134 108.800 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 -0.278 174.625 174.900 0.005 0.000 1.014 178 G CA 0.019 45.122 45.100 0.006 0.000 1.797 178 G HN 0.296 nan 8.290 nan 0.000 0.637 188 T N -0.664 113.890 114.554 -0.001 0.000 2.802 188 T HA -0.241 4.109 4.350 0.000 0.000 0.269 188 T C 2.130 176.827 174.700 -0.005 0.000 1.062 188 T CA 2.426 64.525 62.100 -0.002 0.000 1.133 188 T CB -0.636 68.230 68.868 -0.002 0.000 0.852 188 T HN 1.280 nan 8.240 nan 0.000 0.485 189 S N 2.534 118.230 115.700 -0.006 0.000 2.311 189 S HA -0.138 4.332 4.470 0.000 0.000 0.209 189 S C 2.367 176.962 174.600 -0.009 0.000 1.029 189 S CA 1.330 59.524 58.200 -0.009 0.000 0.968 189 S CB -1.163 62.032 63.200 -0.009 0.000 0.946 189 S HN 0.700 nan 8.310 nan 0.000 0.450 190 S N 3.049 118.745 115.700 -0.006 0.000 2.400 190 S HA -0.203 4.267 4.470 0.000 0.000 0.234 190 S C 2.078 176.675 174.600 -0.004 0.000 1.049 190 S CA 1.840 60.037 58.200 -0.005 0.000 1.039 190 S CB -1.410 61.788 63.200 -0.003 0.000 0.856 190 S HN 1.023 nan 8.310 nan 0.000 0.465 191 A N 2.174 124.992 122.820 -0.003 0.000 1.851 191 A HA 0.022 4.342 4.320 0.000 0.000 0.216 191 A C 2.394 179.975 177.584 -0.004 0.000 1.195 191 A CA 1.717 53.753 52.037 -0.001 0.000 0.622 191 A CB -1.024 17.976 19.000 -0.000 0.000 0.831 191 A HN 0.539 nan 8.150 nan 0.000 0.444 192 L N 0.483 121.701 121.223 -0.010 0.000 1.988 192 L HA -0.152 4.188 4.340 0.000 0.000 0.207 192 L C 2.700 179.557 176.870 -0.023 0.000 1.071 192 L CA 2.690 57.520 54.840 -0.018 0.000 0.744 192 L CB -1.187 40.857 42.059 -0.026 0.000 0.893 192 L HN 0.693 nan 8.230 nan 0.000 0.433 193 R N 0.487 120.973 120.500 -0.022 0.000 2.303 193 R HA -0.066 4.274 4.340 0.000 0.000 0.225 193 R C 1.413 177.706 176.300 -0.013 0.000 1.114 193 R CA 1.476 57.563 56.100 -0.022 0.000 1.007 193 R CB -0.826 29.462 30.300 -0.019 0.000 0.861 193 R HN 0.300 nan 8.270 nan 0.000 0.471 194 A N -0.651 122.165 122.820 -0.007 0.000 2.348 194 A HA 0.624 4.944 4.320 0.000 0.000 0.224 194 A C 1.763 179.350 177.584 0.006 0.000 1.227 194 A CA 0.214 52.251 52.037 0.000 0.000 0.885 194 A CB 0.195 19.196 19.000 0.002 0.000 0.933 194 A HN 0.451 nan 8.150 nan 0.000 0.506 195 A N -0.467 122.354 122.820 0.003 0.000 2.138 195 A HA 0.377 4.697 4.320 0.000 0.000 0.203 195 A C 1.635 179.228 177.584 0.014 0.000 1.286 195 A CA 0.784 52.830 52.037 0.015 0.000 0.929 195 A CB -0.253 18.753 19.000 0.011 0.000 0.975 195 A HN 0.744 nan 8.150 nan 0.000 0.480 196 L N -0.850 120.362 121.223 -0.019 0.000 2.375 196 L HA 0.179 4.519 4.340 0.000 0.000 0.215 196 L C 1.770 178.633 176.870 -0.010 0.000 1.108 196 L CA 2.111 56.922 54.840 -0.049 0.000 0.830 196 L CB -1.018 40.991 42.059 -0.085 0.000 0.959 196 L HN 0.197 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 0.215 4.685 4.470 0.000 0.000 0.216 197 S C 1.245 175.862 174.600 0.028 0.000 0.987 197 S CA 0.050 58.257 58.200 0.012 0.000 0.909 197 S CB -0.330 62.873 63.200 0.006 0.000 0.781 197 S HN 0.300 nan 8.310 nan 0.000 0.521 198 L N 0.797 122.043 121.223 0.038 0.000 3.017 198 L HA 0.576 4.916 4.340 0.000 0.000 0.255 198 L C 0.720 177.636 176.870 0.077 0.000 1.247 198 L CA 0.408 55.276 54.840 0.046 0.000 1.038 198 L CB 0.177 42.257 42.059 0.036 0.000 1.380 198 L HN 0.292 nan 8.230 nan 0.000 0.548 199 L N -2.531 118.760 121.223 0.113 0.000 2.966 199 L HA 0.289 4.629 4.340 0.000 0.000 0.262 199 L C 2.098 179.090 176.870 0.203 0.000 1.068 199 L CA 0.512 55.470 54.840 0.196 0.000 1.004 199 L CB 0.199 42.501 42.059 0.405 0.000 1.629 199 L HN 0.253 nan 8.230 nan 0.000 0.542 200 G N 0.151 109.049 108.800 0.163 0.000 2.422 200 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 200 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 200 G C 0.938 175.888 174.900 0.082 0.000 1.140 200 G CA 1.093 46.274 45.100 0.135 0.000 0.775 200 G HN 0.237 nan 8.290 nan 0.000 0.545 201 K N -1.422 119.017 120.400 0.065 0.000 3.860 201 K HA -0.244 4.076 4.320 0.000 0.000 0.215 201 K C 0.758 177.377 176.600 0.030 0.000 0.729 201 K CA 2.095 58.407 56.287 0.040 0.000 0.634 201 K CB -1.987 30.533 32.500 0.033 0.000 0.774 201 K HN 0.231 nan 8.250 nan 0.000 0.793 202 T N 4.151 118.720 114.554 0.025 0.000 2.656 202 T HA -0.076 4.274 4.350 0.000 0.000 0.263 202 T C 0.496 175.209 174.700 0.022 0.000 1.017 202 T CA 0.595 62.707 62.100 0.019 0.000 1.216 202 T CB -0.491 68.387 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