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 3cfb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL SCTASGITFS RYIMSWVRQI PEKRLEWVAS DATA SEQUENCE ISSGGITYYP DSVKGRFTIS RDNVRNILYL QLRSEDTALY YCARGQGRXX DATA SEQUENCE PYWGQGTLVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcSV AHPASSTTVD KKLXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.555 176.600 -0.075 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 2.411 122.268 119.914 -0.094 0.000 2.432 2 V HA 0.467 4.587 4.120 -0.000 0.000 0.271 2 V C -0.041 175.920 176.094 -0.222 0.000 1.046 2 V CA 0.406 62.576 62.300 -0.216 0.000 0.945 2 V CB 0.289 31.920 31.823 -0.320 0.000 0.992 2 V HN 0.742 nan 8.190 nan 0.000 0.471 3 K N 4.832 125.091 120.400 -0.235 0.000 2.607 3 K HA 0.707 5.027 4.320 -0.000 0.000 0.287 3 K C -2.002 174.532 176.600 -0.109 0.000 0.996 3 K CA -1.052 55.152 56.287 -0.137 0.000 0.876 3 K CB 1.741 34.214 32.500 -0.046 0.000 1.496 3 K HN 0.373 nan 8.250 nan 0.000 0.415 4 L N 1.352 122.565 121.223 -0.017 0.000 2.334 4 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 4 L C -0.952 175.963 176.870 0.075 0.000 1.013 4 L CA -1.433 53.439 54.840 0.052 0.000 0.816 4 L CB 2.115 44.233 42.059 0.098 0.000 1.278 4 L HN 0.412 nan 8.230 nan 0.000 0.431 5 V N 1.632 121.596 119.914 0.083 0.000 2.524 5 V HA 0.284 4.404 4.120 -0.000 0.000 0.297 5 V C -0.621 175.535 176.094 0.104 0.000 1.035 5 V CA -0.752 61.599 62.300 0.085 0.000 0.867 5 V CB 1.798 33.656 31.823 0.059 0.000 1.004 5 V HN 0.685 nan 8.190 nan 0.000 0.426 6 E N 2.542 122.817 120.200 0.124 0.000 2.319 6 E HA 0.765 5.115 4.350 -0.000 0.000 0.268 6 E C -0.004 176.681 176.600 0.141 0.000 1.050 6 E CA -0.221 56.287 56.400 0.179 0.000 0.878 6 E CB 1.643 31.489 29.700 0.244 0.000 1.066 6 E HN 0.858 nan 8.360 nan 0.000 0.406 7 S N -0.259 115.533 115.700 0.153 0.000 2.638 7 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 7 S C 0.543 175.179 174.600 0.060 0.000 1.157 7 S CA -0.408 57.844 58.200 0.088 0.000 0.826 7 S CB 1.658 64.900 63.200 0.071 0.000 1.139 7 S HN 0.943 nan 8.310 nan 0.000 0.474 8 G N -0.472 108.337 108.800 0.015 0.000 2.211 8 G HA2 0.070 4.030 3.960 -0.000 0.000 0.201 8 G HA3 0.070 4.030 3.960 -0.000 0.000 0.201 8 G C 0.638 175.496 174.900 -0.069 0.000 0.997 8 G CA 0.040 45.125 45.100 -0.026 0.000 0.652 8 G HN 1.515 nan 8.290 nan 0.000 0.500 9 G N -0.169 108.596 108.800 -0.058 0.000 2.636 9 G HA2 0.715 4.675 3.960 -0.000 0.000 0.246 9 G HA3 0.715 4.675 3.960 -0.000 0.000 0.246 9 G C 0.576 175.440 174.900 -0.060 0.000 1.216 9 G CA 0.869 45.923 45.100 -0.076 0.000 0.854 9 G HN 1.659 nan 8.290 nan 0.000 0.572 10 G N -1.213 107.551 108.800 -0.060 0.000 2.321 10 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 10 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 10 G C -1.226 173.653 174.900 -0.035 0.000 1.287 10 G CA -1.090 43.982 45.100 -0.046 0.000 0.846 10 G HN 0.698 nan 8.290 nan 0.000 0.508 11 L N 0.193 121.404 121.223 -0.021 0.000 2.349 11 L HA 0.702 5.041 4.340 -0.000 0.000 0.275 11 L C 0.105 176.977 176.870 0.004 0.000 1.115 11 L CA -0.708 54.137 54.840 0.008 0.000 0.820 11 L CB 1.385 43.462 42.059 0.030 0.000 1.135 11 L HN 0.485 nan 8.230 nan 0.000 0.445 12 V N 3.455 123.378 119.914 0.015 0.000 2.932 12 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 12 V C -0.731 175.376 176.094 0.021 0.000 1.147 12 V CA -0.950 61.350 62.300 -0.000 0.000 0.951 12 V CB 2.247 34.050 31.823 -0.034 0.000 1.031 12 V HN 0.589 nan 8.190 nan 0.000 0.426 13 K N 5.220 125.628 120.400 0.014 0.000 2.295 13 K HA 0.385 4.705 4.320 -0.000 0.000 0.270 13 K C -2.558 174.052 176.600 0.018 0.000 1.011 13 K CA -1.805 54.493 56.287 0.020 0.000 0.953 13 K CB 0.463 32.969 32.500 0.010 0.000 0.956 13 K HN 0.485 nan 8.250 nan 0.000 0.477 14 P HA -0.039 nan 4.420 nan 0.000 0.265 14 P C 0.686 177.993 177.300 0.011 0.000 1.187 14 P CA 0.737 63.850 63.100 0.022 0.000 0.766 14 P CB 0.363 32.075 31.700 0.020 0.000 0.820 15 G N 1.213 110.021 108.800 0.012 0.000 2.184 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.264 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.264 15 G C 0.656 175.553 174.900 -0.005 0.000 0.975 15 G CA 0.046 45.148 45.100 0.004 0.000 0.642 15 G HN 0.899 nan 8.290 nan 0.000 0.536 16 G N -0.673 108.122 108.800 -0.009 0.000 2.563 16 G HA2 0.625 4.584 3.960 -0.000 0.000 0.283 16 G HA3 0.625 4.584 3.960 -0.000 0.000 0.283 16 G C -0.059 174.814 174.900 -0.045 0.000 1.309 16 G CA 0.640 45.724 45.100 -0.026 0.000 1.022 16 G HN 0.934 nan 8.290 nan 0.000 0.501 17 S N -1.395 114.263 115.700 -0.069 0.000 2.568 17 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 17 S C -1.295 173.222 174.600 -0.138 0.000 1.089 17 S CA -0.376 57.758 58.200 -0.109 0.000 0.945 17 S CB 1.851 64.992 63.200 -0.098 0.000 1.077 17 S HN 0.595 nan 8.310 nan 0.000 0.485 18 L N 1.969 123.069 121.223 -0.206 0.000 2.545 18 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 18 L C -1.405 175.295 176.870 -0.285 0.000 0.942 18 L CA -0.281 54.426 54.840 -0.222 0.000 0.855 18 L CB 1.939 43.853 42.059 -0.242 0.000 1.374 18 L HN 0.645 nan 8.230 nan 0.000 0.411 19 K N 4.617 124.882 120.400 -0.224 0.000 2.358 19 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 19 K C -1.454 175.036 176.600 -0.184 0.000 0.956 19 K CA -0.566 55.589 56.287 -0.220 0.000 0.834 19 K CB 0.941 33.351 32.500 -0.150 0.000 1.102 19 K HN 0.660 nan 8.250 nan 0.000 0.431 20 L N 2.176 123.229 121.223 -0.284 0.000 2.379 20 L HA 0.443 4.783 4.340 -0.000 0.000 0.269 20 L C -0.052 176.849 176.870 0.053 0.000 1.084 20 L CA -0.709 54.002 54.840 -0.215 0.000 0.802 20 L CB 1.788 43.510 42.059 -0.562 0.000 1.175 20 L HN 0.627 nan 8.230 nan 0.000 0.448 21 S N 0.116 115.935 115.700 0.198 0.000 2.599 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 21 S C -1.256 173.516 174.600 0.288 0.000 1.094 21 S CA -0.599 57.741 58.200 0.234 0.000 0.931 21 S CB 2.269 65.566 63.200 0.162 0.000 1.093 21 S HN 0.715 nan 8.310 nan 0.000 0.488 22 C N 2.888 122.276 119.300 0.147 0.000 2.551 22 C HA 0.819 5.279 4.460 -0.000 0.000 0.332 22 C C -0.081 175.010 174.990 0.169 0.000 1.139 22 C CA -0.242 58.840 59.018 0.106 0.000 1.328 22 C CB 0.153 27.825 27.740 -0.114 0.000 1.903 22 C HN 1.049 nan 8.230 nan 0.000 0.459 23 T N 2.777 117.436 114.554 0.176 0.000 2.950 23 T HA 0.912 5.262 4.350 -0.000 0.000 0.288 23 T C -0.290 174.474 174.700 0.107 0.000 1.035 23 T CA -0.283 61.911 62.100 0.156 0.000 1.028 23 T CB 1.847 70.748 68.868 0.055 0.000 1.109 23 T HN 1.740 nan 8.240 nan 0.000 0.514 24 A N 0.597 123.353 122.820 -0.107 0.000 2.498 24 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 24 A C -0.345 177.113 177.584 -0.210 0.000 1.075 24 A CA -0.875 51.038 52.037 -0.207 0.000 0.714 24 A CB 1.850 20.554 19.000 -0.492 0.000 1.299 24 A HN 0.931 nan 8.150 nan 0.000 0.407 25 S N -0.012 115.580 115.700 -0.180 0.000 2.449 25 S HA 0.548 5.018 4.470 -0.000 0.000 0.310 25 S C 0.965 175.441 174.600 -0.207 0.000 1.096 25 S CA 0.783 58.884 58.200 -0.164 0.000 1.095 25 S CB 0.639 63.770 63.200 -0.115 0.000 1.007 25 S HN 2.597 nan 8.310 nan 0.000 0.474 26 G N 3.875 112.561 108.800 -0.189 0.000 2.179 26 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 26 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 26 G C -0.043 174.738 174.900 -0.199 0.000 0.977 26 G CA 0.443 45.437 45.100 -0.177 0.000 0.641 26 G HN 0.725 nan 8.290 nan 0.000 0.533 27 I N 1.195 121.614 120.570 -0.251 0.000 2.466 27 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 27 I C -0.242 175.740 176.117 -0.226 0.000 1.026 27 I CA -0.670 60.510 61.300 -0.199 0.000 1.078 27 I CB 2.275 40.108 38.000 -0.278 0.000 1.249 27 I HN -0.033 nan 8.210 nan 0.000 0.429 28 T N 6.615 121.186 114.554 0.029 0.000 2.811 28 T HA 0.237 4.587 4.350 -0.000 0.000 0.309 28 T C 1.032 175.835 174.700 0.172 0.000 1.005 28 T CA -0.314 61.771 62.100 -0.026 0.000 0.955 28 T CB 0.093 68.950 68.868 -0.018 0.000 0.970 28 T HN 0.265 nan 8.240 nan 0.000 0.496 29 F N 2.051 122.081 119.950 0.133 0.000 2.154 29 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 29 F C 2.832 178.702 175.800 0.116 0.000 1.087 29 F CA 1.225 59.320 58.000 0.158 0.000 1.274 29 F CB -1.175 37.865 39.000 0.067 0.000 1.009 29 F HN 0.573 nan 8.300 nan 0.000 0.485 30 S N 0.119 115.953 115.700 0.224 0.000 2.465 30 S HA -0.188 4.282 4.470 -0.000 0.000 0.241 30 S C 1.887 176.482 174.600 -0.007 0.000 1.000 30 S CA 0.888 59.149 58.200 0.101 0.000 0.964 30 S CB -0.602 62.633 63.200 0.058 0.000 0.763 30 S HN 0.460 nan 8.310 nan 0.000 0.512 31 R N -0.614 119.788 120.500 -0.163 0.000 2.276 31 R HA 0.271 4.611 4.340 -0.000 0.000 0.196 31 R C -0.467 175.525 176.300 -0.513 0.000 0.961 31 R CA 0.344 56.173 56.100 -0.452 0.000 1.024 31 R CB 0.104 29.905 30.300 -0.833 0.000 0.940 31 R HN 0.474 nan 8.270 nan 0.000 0.480 32 Y N -0.482 119.869 120.300 0.086 0.000 2.602 32 Y HA 0.391 4.941 4.550 -0.000 0.000 0.342 32 Y C 0.243 176.188 175.900 0.075 0.000 1.029 32 Y CA -1.454 56.693 58.100 0.078 0.000 1.080 32 Y CB 1.036 39.553 38.460 0.096 0.000 1.284 32 Y HN -0.232 nan 8.280 nan 0.000 0.485 33 I N 3.844 124.559 120.570 0.241 0.000 2.505 33 I HA 0.076 4.245 4.170 -0.000 0.000 0.287 33 I C -0.460 175.747 176.117 0.149 0.000 1.104 33 I CA 0.326 61.724 61.300 0.163 0.000 1.387 33 I CB 0.022 38.079 38.000 0.096 0.000 1.404 33 I HN 0.300 nan 8.210 nan 0.000 0.528 34 M N 5.008 124.677 119.600 0.116 0.000 2.472 34 M HA 0.458 4.938 4.480 -0.000 0.000 0.331 34 M C -0.241 176.073 176.300 0.023 0.000 1.170 34 M CA -0.297 55.010 55.300 0.012 0.000 1.009 34 M CB 1.687 34.218 32.600 -0.114 0.000 1.672 34 M HN 0.396 nan 8.290 nan 0.000 0.453 35 S N 0.922 116.598 115.700 -0.041 0.000 2.595 35 S HA 0.705 5.175 4.470 -0.000 0.000 0.281 35 S C -1.727 172.813 174.600 -0.100 0.000 1.117 35 S CA -0.734 57.521 58.200 0.091 0.000 0.873 35 S CB 1.654 64.985 63.200 0.219 0.000 1.108 35 S HN 0.624 nan 8.310 nan 0.000 0.477 36 W N 0.845 122.255 121.300 0.184 0.000 2.666 36 W HA 0.755 5.415 4.660 -0.000 0.000 0.334 36 W C -0.833 175.809 176.519 0.205 0.000 1.051 36 W CA -0.460 57.002 57.345 0.194 0.000 1.224 36 W CB 1.409 30.990 29.460 0.202 0.000 1.405 36 W HN 0.364 nan 8.180 nan 0.000 0.513 37 V N 3.181 123.357 119.914 0.436 0.000 2.971 37 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 37 V C -0.582 175.637 176.094 0.208 0.000 1.130 37 V CA -1.394 61.072 62.300 0.276 0.000 0.964 37 V CB 2.319 34.248 31.823 0.177 0.000 1.029 37 V HN 0.585 nan 8.190 nan 0.000 0.427 38 R N 2.358 122.872 120.500 0.024 0.000 2.744 38 R HA 0.850 5.190 4.340 -0.000 0.000 0.279 38 R C -1.301 174.958 176.300 -0.067 0.000 0.977 38 R CA -0.942 55.045 56.100 -0.188 0.000 0.906 38 R CB 2.325 32.182 30.300 -0.738 0.000 1.197 38 R HN 0.535 nan 8.270 nan 0.000 0.463 39 Q N 2.744 122.529 119.800 -0.025 0.000 2.348 39 Q HA 0.404 4.744 4.340 -0.000 0.000 0.265 39 Q C -1.469 174.520 176.000 -0.018 0.000 0.998 39 Q CA -0.475 55.339 55.803 0.018 0.000 0.831 39 Q CB 1.367 30.175 28.738 0.116 0.000 1.251 39 Q HN 0.717 nan 8.270 nan 0.000 0.456 40 I N 7.363 127.925 120.570 -0.014 0.000 2.396 40 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 40 I C -1.368 174.763 176.117 0.023 0.000 0.999 40 I CA -2.199 59.102 61.300 0.001 0.000 1.310 40 I CB 1.596 39.600 38.000 0.006 0.000 1.404 40 I HN 0.693 nan 8.210 nan 0.000 0.496 41 P HA -0.237 nan 4.420 nan 0.000 0.216 41 P C 0.713 178.040 177.300 0.046 0.000 1.157 41 P CA 1.725 64.852 63.100 0.044 0.000 0.880 41 P CB 0.002 31.739 31.700 0.062 0.000 0.791 42 E N -0.839 119.390 120.200 0.048 0.000 2.435 42 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 42 E C 0.956 177.575 176.600 0.032 0.000 1.029 42 E CA 0.425 56.852 56.400 0.045 0.000 0.865 42 E CB -0.111 29.618 29.700 0.049 0.000 0.833 42 E HN 0.313 nan 8.360 nan 0.000 0.510 43 K N 0.295 120.710 120.400 0.026 0.000 1.995 43 K HA 0.511 4.831 4.320 -0.000 0.000 0.244 43 K C -0.131 176.474 176.600 0.009 0.000 1.045 43 K CA -1.005 55.293 56.287 0.018 0.000 0.905 43 K CB 0.972 33.483 32.500 0.018 0.000 1.543 43 K HN -0.187 nan 8.250 nan 0.000 0.609 44 R N 0.243 120.746 120.500 0.004 0.000 2.607 44 R HA 0.338 4.678 4.340 -0.000 0.000 0.261 44 R C -0.587 175.707 176.300 -0.011 0.000 1.051 44 R CA -0.965 55.131 56.100 -0.007 0.000 1.110 44 R CB 0.365 30.660 30.300 -0.007 0.000 1.158 44 R HN 0.208 nan 8.270 nan 0.000 0.543 45 L N 1.360 122.565 121.223 -0.030 0.000 2.456 45 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 45 L C -0.164 176.706 176.870 -0.000 0.000 1.189 45 L CA 0.866 55.685 54.840 -0.036 0.000 0.846 45 L CB 0.387 42.386 42.059 -0.099 0.000 1.111 45 L HN 0.611 nan 8.230 nan 0.000 0.475 46 E N 3.858 124.074 120.200 0.028 0.000 2.275 46 E HA 0.156 4.506 4.350 -0.000 0.000 0.270 46 E C -1.671 175.028 176.600 0.165 0.000 0.882 46 E CA -0.864 55.584 56.400 0.081 0.000 0.758 46 E CB 0.758 30.482 29.700 0.040 0.000 1.195 46 E HN 0.583 nan 8.360 nan 0.000 0.419 47 W N 5.276 126.587 121.300 0.019 0.000 2.181 47 W HA 0.181 4.841 4.660 0.000 0.000 0.335 47 W C -0.393 176.195 176.519 0.114 0.000 1.310 47 W CA 0.031 57.412 57.345 0.061 0.000 1.226 47 W CB 0.991 30.477 29.460 0.043 0.000 1.155 47 W HN 0.407 nan 8.180 nan 0.000 0.565 48 V N 3.976 123.730 119.914 -0.266 0.000 3.090 48 V HA 0.513 4.633 4.120 -0.000 0.000 0.237 48 V C 0.536 176.309 176.094 -0.534 0.000 1.209 48 V CA 0.737 62.891 62.300 -0.243 0.000 1.209 48 V CB -0.465 31.490 31.823 0.220 0.000 0.971 48 V HN 0.761 nan 8.190 nan 0.000 0.477 49 A N -0.786 121.714 122.820 -0.533 0.000 2.594 49 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 49 A C -0.952 176.761 177.584 0.214 0.000 1.056 49 A CA -0.230 51.653 52.037 -0.256 0.000 0.693 49 A CB 1.516 20.608 19.000 0.152 0.000 1.278 49 A HN 0.078 nan 8.150 nan 0.000 0.408 50 S N 0.093 115.981 115.700 0.313 0.000 2.569 50 S HA 0.811 5.281 4.470 -0.000 0.000 0.280 50 S C -1.070 173.701 174.600 0.285 0.000 1.111 50 S CA -0.436 57.998 58.200 0.388 0.000 0.887 50 S CB 1.758 65.235 63.200 0.462 0.000 1.095 50 S HN 1.077 nan 8.310 nan 0.000 0.476 51 I N 2.433 123.147 120.570 0.241 0.000 2.499 51 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 51 I C 0.081 176.326 176.117 0.213 0.000 1.048 51 I CA -0.316 61.105 61.300 0.202 0.000 1.062 51 I CB 1.645 39.727 38.000 0.137 0.000 1.238 51 I HN 0.819 nan 8.210 nan 0.000 0.426 52 S N 3.921 119.771 115.700 0.250 0.000 2.624 52 S HA 0.107 4.576 4.470 -0.000 0.000 0.263 52 S C 1.234 175.916 174.600 0.136 0.000 1.287 52 S CA 0.178 58.502 58.200 0.206 0.000 0.990 52 S CB 1.619 64.965 63.200 0.243 0.000 0.950 52 S HN 0.746 nan 8.310 nan 0.000 0.561 53 S N 1.092 116.855 115.700 0.106 0.000 2.400 53 S HA -0.029 4.441 4.470 -0.000 0.000 0.232 53 S C 1.762 176.399 174.600 0.062 0.000 1.025 53 S CA 1.342 59.583 58.200 0.070 0.000 0.993 53 S CB -1.344 61.872 63.200 0.028 0.000 0.808 53 S HN 1.014 nan 8.310 nan 0.000 0.478 54 G N -0.903 107.937 108.800 0.066 0.000 2.920 54 G HA2 0.383 4.343 3.960 -0.000 0.000 0.208 54 G HA3 0.383 4.343 3.960 -0.000 0.000 0.208 54 G C 1.018 175.951 174.900 0.055 0.000 1.159 54 G CA 0.289 45.422 45.100 0.055 0.000 0.784 54 G HN 1.284 nan 8.290 nan 0.000 0.535 55 G N -0.237 108.603 108.800 0.068 0.000 2.141 55 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.231 55 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.231 55 G C 0.311 175.227 174.900 0.027 0.000 0.984 55 G CA -0.027 45.109 45.100 0.059 0.000 0.660 55 G HN 0.458 nan 8.290 nan 0.000 0.525 56 I N 2.447 123.023 120.570 0.008 0.000 2.496 56 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 56 I C 1.312 177.289 176.117 -0.232 0.000 1.080 56 I CA 0.497 61.720 61.300 -0.129 0.000 1.404 56 I CB 0.977 38.879 38.000 -0.164 0.000 1.403 56 I HN 0.304 nan 8.210 nan 0.000 0.539 57 T N 2.920 117.288 114.554 -0.310 0.000 2.929 57 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 57 T C -0.845 173.480 174.700 -0.624 0.000 1.014 57 T CA -0.613 61.288 62.100 -0.332 0.000 1.051 57 T CB 1.163 69.948 68.868 -0.138 0.000 1.028 57 T HN 0.319 nan 8.240 nan 0.000 0.485 58 Y N 0.349 120.452 120.300 -0.328 0.000 2.421 58 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 58 Y C -1.099 174.544 175.900 -0.429 0.000 0.996 58 Y CA -1.148 56.896 58.100 -0.093 0.000 1.046 58 Y CB 1.916 40.537 38.460 0.267 0.000 1.226 58 Y HN 0.708 nan 8.280 nan 0.000 0.445 59 Y N 2.620 123.029 120.300 0.181 0.000 2.534 59 Y HA 0.572 5.122 4.550 -0.000 0.000 0.345 59 Y C -2.507 173.285 175.900 -0.181 0.000 1.031 59 Y CA -2.588 55.367 58.100 -0.242 0.000 1.022 59 Y CB 1.878 40.252 38.460 -0.143 0.000 1.292 59 Y HN 0.346 nan 8.280 nan 0.000 0.459 60 P HA 0.132 nan 4.420 nan 0.000 0.276 60 P C -0.282 177.021 177.300 0.005 0.000 1.252 60 P CA -0.161 62.955 63.100 0.027 0.000 0.802 60 P CB 1.409 33.102 31.700 -0.012 0.000 1.035 61 D N -0.182 120.240 120.400 0.036 0.000 2.218 61 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 61 D C 1.937 178.192 176.300 -0.074 0.000 0.976 61 D CA 1.593 55.588 54.000 -0.008 0.000 0.853 61 D CB -0.485 40.323 40.800 0.014 0.000 0.939 61 D HN 0.423 nan 8.370 nan 0.000 0.481 62 S N -0.173 115.474 115.700 -0.088 0.000 2.419 62 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 62 S C 1.932 176.369 174.600 -0.272 0.000 1.019 62 S CA 1.380 59.497 58.200 -0.138 0.000 0.982 62 S CB -0.330 62.803 63.200 -0.113 0.000 0.789 62 S HN 0.278 nan 8.310 nan 0.000 0.490 63 V N -2.897 116.804 119.914 -0.355 0.000 3.502 63 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 63 V C 0.404 176.213 176.094 -0.474 0.000 1.461 63 V CA -0.555 61.358 62.300 -0.645 0.000 1.029 63 V CB -0.568 30.624 31.823 -1.053 0.000 0.843 63 V HN 0.269 nan 8.190 nan 0.000 0.438 64 K N 1.454 121.674 120.400 -0.301 0.000 2.484 64 K HA 0.388 4.708 4.320 -0.000 0.000 0.280 64 K C 1.317 177.765 176.600 -0.253 0.000 1.013 64 K CA 1.321 57.431 56.287 -0.295 0.000 1.029 64 K CB 0.262 32.700 32.500 -0.103 0.000 0.902 64 K HN 0.845 nan 8.250 nan 0.000 0.481 65 G N 3.778 112.405 108.800 -0.288 0.000 2.217 65 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 65 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 65 G C 0.841 175.658 174.900 -0.139 0.000 0.990 65 G CA 0.407 45.400 45.100 -0.178 0.000 0.627 65 G HN 0.719 nan 8.290 nan 0.000 0.522 66 R N -1.451 118.962 120.500 -0.145 0.000 2.310 66 R HA 0.386 4.726 4.340 -0.000 0.000 0.199 66 R C 0.080 176.514 176.300 0.223 0.000 0.891 66 R CA 0.164 56.271 56.100 0.012 0.000 1.060 66 R CB 0.457 30.761 30.300 0.008 0.000 1.188 66 R HN 0.241 nan 8.270 nan 0.000 0.607 67 F N 1.012 120.802 119.950 -0.267 0.000 2.458 67 F HA 0.441 4.968 4.527 -0.000 0.000 0.330 67 F C 0.140 175.773 175.800 -0.278 0.000 1.082 67 F CA -1.111 56.752 58.000 -0.227 0.000 0.995 67 F CB 1.991 40.898 39.000 -0.156 0.000 1.170 67 F HN -0.295 nan 8.300 nan 0.000 0.478 68 T N 4.030 118.619 114.554 0.058 0.000 2.881 68 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 68 T C -0.527 174.298 174.700 0.208 0.000 0.990 68 T CA -0.402 61.781 62.100 0.140 0.000 0.976 68 T CB 1.550 70.450 68.868 0.053 0.000 0.970 68 T HN 0.502 nan 8.240 nan 0.000 0.438 69 I N 3.694 124.491 120.570 0.378 0.000 2.396 69 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 69 I C -0.027 176.239 176.117 0.248 0.000 0.999 69 I CA 0.147 61.627 61.300 0.300 0.000 1.310 69 I CB 0.653 38.849 38.000 0.327 0.000 1.404 69 I HN 0.833 nan 8.210 nan 0.000 0.496 70 S N 7.057 122.917 115.700 0.266 0.000 2.625 70 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 70 S C -0.918 173.853 174.600 0.286 0.000 1.161 70 S CA -1.018 57.327 58.200 0.242 0.000 0.820 70 S CB 2.022 65.348 63.200 0.209 0.000 1.137 70 S HN 0.815 nan 8.310 nan 0.000 0.470 71 R N 0.361 121.005 120.500 0.239 0.000 2.621 71 R HA 0.423 4.763 4.340 -0.000 0.000 0.284 71 R C -2.079 174.360 176.300 0.231 0.000 0.998 71 R CA -0.391 55.830 56.100 0.201 0.000 0.895 71 R CB 1.628 32.014 30.300 0.143 0.000 1.195 71 R HN 0.783 nan 8.270 nan 0.000 0.450 72 D N 3.051 123.599 120.400 0.247 0.000 2.428 72 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 72 D C -0.029 176.370 176.300 0.165 0.000 1.123 72 D CA -0.200 53.931 54.000 0.219 0.000 0.869 72 D CB 1.079 42.042 40.800 0.273 0.000 1.032 72 D HN 0.491 nan 8.370 nan 0.000 0.506 73 N N 2.476 121.256 118.700 0.133 0.000 2.188 73 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 73 N C 1.854 177.410 175.510 0.077 0.000 1.018 73 N CA 0.664 53.780 53.050 0.110 0.000 0.858 73 N CB 0.084 38.621 38.487 0.084 0.000 0.989 73 N HN 0.267 nan 8.380 nan 0.000 0.426 74 V N 1.093 121.048 119.914 0.069 0.000 2.261 74 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 74 V C 2.082 178.201 176.094 0.042 0.000 1.047 74 V CA 1.583 63.912 62.300 0.048 0.000 1.015 74 V CB -0.326 31.525 31.823 0.047 0.000 0.642 74 V HN 0.278 nan 8.190 nan 0.000 0.446 75 R N -0.264 120.274 120.500 0.064 0.000 2.275 75 R HA 0.061 4.400 4.340 -0.000 0.000 0.199 75 R C 0.694 177.016 176.300 0.036 0.000 0.989 75 R CA 0.484 56.616 56.100 0.054 0.000 1.016 75 R CB -0.228 30.122 30.300 0.083 0.000 0.918 75 R HN 0.558 nan 8.270 nan 0.000 0.473 76 N N 0.703 119.438 118.700 0.058 0.000 2.726 76 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 76 N C -1.547 174.056 175.510 0.154 0.000 1.059 76 N CA 0.550 53.623 53.050 0.039 0.000 0.701 76 N CB -1.009 37.377 38.487 -0.169 0.000 0.899 76 N HN 0.210 nan 8.380 nan 0.000 0.548 77 I N 0.501 121.207 120.570 0.227 0.000 2.533 77 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 77 I C -0.275 175.765 176.117 -0.128 0.000 1.056 77 I CA -1.068 60.271 61.300 0.064 0.000 1.057 77 I CB 1.710 39.589 38.000 -0.201 0.000 1.240 77 I HN 0.048 nan 8.210 nan 0.000 0.423 78 L N 6.707 127.760 121.223 -0.283 0.000 2.325 78 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 78 L C -1.459 175.309 176.870 -0.171 0.000 1.023 78 L CA -0.049 54.600 54.840 -0.319 0.000 0.811 78 L CB 1.037 42.710 42.059 -0.643 0.000 1.249 78 L HN 0.314 nan 8.230 nan 0.000 0.431 79 Y N 4.203 124.680 120.300 0.295 0.000 2.536 79 Y HA 0.677 5.227 4.550 -0.000 0.000 0.347 79 Y C -0.921 175.055 175.900 0.127 0.000 1.000 79 Y CA -0.871 57.358 58.100 0.215 0.000 1.051 79 Y CB 1.973 40.481 38.460 0.080 0.000 1.259 79 Y HN 0.438 nan 8.280 nan 0.000 0.468 80 L N 2.841 123.980 121.223 -0.141 0.000 2.415 80 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 80 L C -0.893 175.710 176.870 -0.445 0.000 0.984 80 L CA -0.541 53.976 54.840 -0.538 0.000 0.853 80 L CB 1.238 42.425 42.059 -1.453 0.000 1.215 80 L HN 0.687 nan 8.230 nan 0.000 0.419 81 Q N 3.980 123.611 119.800 -0.280 0.000 2.260 81 Q HA 0.847 5.187 4.340 -0.000 0.000 0.242 81 Q C -1.723 174.019 176.000 -0.431 0.000 0.932 81 Q CA 0.006 55.632 55.803 -0.294 0.000 0.891 81 Q CB 1.314 29.947 28.738 -0.175 0.000 1.222 81 Q HN 0.727 nan 8.270 nan 0.000 0.453 82 L N 2.379 123.638 121.223 0.061 0.000 2.643 82 L HA 0.529 4.869 4.340 -0.000 0.000 0.256 82 L C -0.974 175.937 176.870 0.068 0.000 0.931 82 L CA -0.637 54.258 54.840 0.091 0.000 0.895 82 L CB 2.277 44.363 42.059 0.045 0.000 1.430 82 L HN 0.678 nan 8.230 nan 0.000 0.419 83 R N -0.088 120.463 120.500 0.085 0.000 2.892 83 R HA 0.423 4.762 4.340 -0.000 0.000 0.265 83 R C 0.752 177.097 176.300 0.076 0.000 1.025 83 R CA -0.434 55.702 56.100 0.061 0.000 0.982 83 R CB 1.843 32.169 30.300 0.043 0.000 1.185 83 R HN 0.649 nan 8.270 nan 0.000 0.484 84 S N 0.764 116.503 115.700 0.064 0.000 2.400 84 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 84 S C 1.378 176.029 174.600 0.085 0.000 1.025 84 S CA 1.987 60.234 58.200 0.077 0.000 0.993 84 S CB -0.135 63.102 63.200 0.063 0.000 0.808 84 S HN 0.725 nan 8.310 nan 0.000 0.478 85 E N -0.176 120.065 120.200 0.069 0.000 2.478 85 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 85 E C 0.679 177.334 176.600 0.091 0.000 1.046 85 E CA 0.921 57.359 56.400 0.064 0.000 0.870 85 E CB -0.255 29.466 29.700 0.035 0.000 0.818 85 E HN 0.491 nan 8.360 nan 0.000 0.527 86 D N 1.314 121.796 120.400 0.136 0.000 2.355 86 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 86 D C -0.049 176.421 176.300 0.282 0.000 1.004 86 D CA 0.449 54.595 54.000 0.244 0.000 0.880 86 D CB 0.157 41.147 40.800 0.317 0.000 0.911 86 D HN 0.068 nan 8.370 nan 0.000 0.528 87 T N 1.471 116.138 114.554 0.188 0.000 2.853 87 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 87 T C 0.237 175.028 174.700 0.151 0.000 0.978 87 T CA 0.033 62.240 62.100 0.178 0.000 1.152 87 T CB 0.916 69.867 68.868 0.138 0.000 0.914 87 T HN 0.154 nan 8.240 nan 0.000 0.539 88 A N 3.177 126.105 122.820 0.180 0.000 2.522 88 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 88 A C -1.811 175.816 177.584 0.072 0.000 1.039 88 A CA -0.914 51.145 52.037 0.037 0.000 0.643 88 A CB 0.659 19.538 19.000 -0.201 0.000 1.310 88 A HN 0.665 nan 8.150 nan 0.000 0.436 89 L N 1.120 122.322 121.223 -0.036 0.000 2.265 89 L HA 0.663 5.003 4.340 -0.000 0.000 0.288 89 L C -1.432 175.339 176.870 -0.165 0.000 1.058 89 L CA 0.019 54.820 54.840 -0.064 0.000 0.809 89 L CB 0.066 42.050 42.059 -0.126 0.000 1.179 89 L HN 0.528 nan 8.230 nan 0.000 0.429 90 Y N 4.996 125.239 120.300 -0.095 0.000 2.328 90 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 90 Y C -0.721 175.220 175.900 0.068 0.000 1.008 90 Y CA -0.012 58.139 58.100 0.085 0.000 1.129 90 Y CB 0.954 39.488 38.460 0.123 0.000 1.185 90 Y HN 0.457 nan 8.280 nan 0.000 0.476 91 Y N 1.314 121.840 120.300 0.377 0.000 2.468 91 Y HA 0.490 5.040 4.550 -0.000 0.000 0.342 91 Y C -0.140 175.832 175.900 0.119 0.000 1.021 91 Y CA -1.066 57.182 58.100 0.247 0.000 1.079 91 Y CB 1.582 40.101 38.460 0.098 0.000 1.226 91 Y HN 0.618 nan 8.280 nan 0.000 0.460 92 C N 2.838 122.108 119.300 -0.051 0.000 2.341 92 C HA 0.938 5.398 4.460 -0.000 0.000 0.338 92 C C -0.321 174.585 174.990 -0.140 0.000 1.257 92 C CA -0.262 58.395 59.018 -0.602 0.000 1.883 92 C CB -1.096 26.144 27.740 -0.833 0.000 2.334 92 C HN 0.859 nan 8.230 nan 0.000 0.524 93 A N 6.119 128.845 122.820 -0.157 0.000 2.427 93 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 93 A C -0.559 177.025 177.584 0.000 0.000 1.036 93 A CA -0.498 51.566 52.037 0.045 0.000 0.701 93 A CB 0.989 20.061 19.000 0.119 0.000 1.250 93 A HN 0.833 nan 8.150 nan 0.000 0.412 94 R N 2.412 122.942 120.500 0.049 0.000 2.408 94 R HA 0.245 4.585 4.340 -0.000 0.000 0.308 94 R C 0.971 177.285 176.300 0.022 0.000 1.210 94 R CA 0.414 56.505 56.100 -0.014 0.000 1.115 94 R CB 0.227 30.454 30.300 -0.121 0.000 1.127 94 R HN 0.949 nan 8.270 nan 0.000 0.523 95 G N 2.425 111.245 108.800 0.034 0.000 2.572 95 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 95 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 95 G C 0.361 175.272 174.900 0.018 0.000 1.133 95 G CA -0.017 45.110 45.100 0.044 0.000 0.791 95 G HN 0.515 nan 8.290 nan 0.000 0.538 96 Q N -0.333 119.474 119.800 0.011 0.000 2.327 96 Q HA 0.440 4.779 4.340 -0.000 0.000 0.254 96 Q C 1.195 177.202 176.000 0.011 0.000 0.952 96 Q CA 0.383 56.199 55.803 0.022 0.000 0.884 96 Q CB 1.274 30.058 28.738 0.078 0.000 1.224 96 Q HN 0.306 nan 8.270 nan 0.000 0.422 97 G N 1.772 110.578 108.800 0.010 0.000 2.595 97 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.297 97 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.297 97 G C -0.003 174.881 174.900 -0.025 0.000 1.181 97 G CA 0.185 45.287 45.100 0.004 0.000 0.963 97 G HN 0.589 nan 8.290 nan 0.000 0.541 102 Y N 0.668 120.892 120.300 -0.127 0.000 2.446 102 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 102 Y C -0.350 175.550 175.900 -0.000 0.000 0.984 102 Y CA 0.197 58.150 58.100 -0.245 0.000 1.058 102 Y CB 1.963 40.309 38.460 -0.190 0.000 1.220 102 Y HN 0.647 nan 8.280 nan 0.000 0.455 103 W N 0.804 122.173 121.300 0.116 0.000 3.118 103 W HA 0.849 5.509 4.660 -0.000 0.000 0.328 103 W C -0.545 176.059 176.519 0.143 0.000 1.239 103 W CA -1.811 55.581 57.345 0.079 0.000 1.176 103 W CB 0.406 29.849 29.460 -0.028 0.000 1.433 103 W HN 0.748 nan 8.180 nan 0.000 0.562 104 G N 0.398 109.472 108.800 0.456 0.000 2.525 104 G HA2 0.256 4.216 3.960 -0.000 0.000 0.287 104 G HA3 0.256 4.216 3.960 -0.000 0.000 0.287 104 G C 0.219 175.414 174.900 0.491 0.000 1.350 104 G CA -0.529 44.779 45.100 0.348 0.000 1.039 104 G HN 0.561 nan 8.290 nan 0.000 0.513 105 Q N -0.402 119.575 119.800 0.295 0.000 2.435 105 Q HA 0.179 4.519 4.340 -0.000 0.000 0.207 105 Q C 1.280 177.352 176.000 0.120 0.000 0.956 105 Q CA 0.882 56.844 55.803 0.265 0.000 0.917 105 Q CB 0.003 28.830 28.738 0.148 0.000 0.997 105 Q HN 1.131 nan 8.270 nan 0.000 0.497 106 G N 0.426 109.213 108.800 -0.022 0.000 2.690 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 106 G C -0.840 173.995 174.900 -0.109 0.000 1.277 106 G CA -0.174 44.702 45.100 -0.374 0.000 0.799 106 G HN 0.110 nan 8.290 nan 0.000 0.613 107 T N 0.117 114.643 114.554 -0.047 0.000 2.881 107 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 107 T C -0.407 174.317 174.700 0.040 0.000 1.000 107 T CA -0.376 61.735 62.100 0.018 0.000 0.978 107 T CB 1.189 70.094 68.868 0.063 0.000 0.997 107 T HN 1.466 nan 8.240 nan 0.000 0.443 108 L N 6.185 127.417 121.223 0.015 0.000 2.326 108 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 108 L C -0.969 175.924 176.870 0.038 0.000 1.092 108 L CA -0.032 54.831 54.840 0.038 0.000 0.810 108 L CB 1.136 43.192 42.059 -0.005 0.000 1.153 108 L HN 0.465 nan 8.230 nan 0.000 0.439 109 V N 4.084 124.058 119.914 0.100 0.000 2.444 109 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 109 V C -0.282 175.861 176.094 0.082 0.000 1.022 109 V CA -0.480 61.844 62.300 0.040 0.000 0.850 109 V CB 1.700 33.489 31.823 -0.057 0.000 0.992 109 V HN 0.846 nan 8.190 nan 0.000 0.426 110 T N 4.486 119.065 114.554 0.042 0.000 2.809 110 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 110 T C -0.293 174.457 174.700 0.083 0.000 1.015 110 T CA -0.353 61.787 62.100 0.068 0.000 0.954 110 T CB 1.375 70.261 68.868 0.030 0.000 0.950 110 T HN 0.310 nan 8.240 nan 0.000 0.450 111 V N 3.471 123.449 119.914 0.107 0.000 2.348 111 V HA 0.726 4.846 4.120 -0.000 0.000 0.270 111 V C 0.244 176.413 176.094 0.126 0.000 1.037 111 V CA -0.248 62.110 62.300 0.095 0.000 0.872 111 V CB 0.974 32.849 31.823 0.087 0.000 1.002 111 V HN 0.907 nan 8.190 nan 0.000 0.464 112 S N 2.905 118.680 115.700 0.124 0.000 2.552 112 S HA 0.402 4.872 4.470 -0.000 0.000 0.272 112 S C 0.127 174.778 174.600 0.085 0.000 1.150 112 S CA -0.146 58.136 58.200 0.137 0.000 0.849 112 S CB 2.222 65.598 63.200 0.293 0.000 1.113 112 S HN 0.619 nan 8.310 nan 0.000 0.458 113 S N 1.810 117.529 115.700 0.033 0.000 2.602 113 S HA 0.547 5.017 4.470 -0.000 0.000 0.240 113 S C 0.420 175.002 174.600 -0.031 0.000 0.992 113 S CA 0.217 58.423 58.200 0.010 0.000 0.971 113 S CB -0.476 62.721 63.200 -0.005 0.000 0.855 113 S HN 0.951 nan 8.310 nan 0.000 0.481 114 A N 1.733 124.502 122.820 -0.085 0.000 2.351 114 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 114 A C 0.193 177.744 177.584 -0.056 0.000 1.087 114 A CA -0.193 51.695 52.037 -0.248 0.000 0.798 114 A CB 0.355 18.848 19.000 -0.846 0.000 1.033 114 A HN 0.469 nan 8.150 nan 0.000 0.488 115 K N 1.185 121.559 120.400 -0.043 0.000 2.205 115 K HA 0.248 4.568 4.320 -0.000 0.000 0.279 115 K C -0.216 176.511 176.600 0.212 0.000 1.027 115 K CA -0.068 56.264 56.287 0.074 0.000 0.932 115 K CB 0.809 33.335 32.500 0.042 0.000 1.032 115 K HN 0.755 nan 8.250 nan 0.000 0.466 116 T N 2.594 117.304 114.554 0.261 0.000 2.902 116 T HA 0.044 4.394 4.350 -0.000 0.000 0.301 116 T C -0.055 174.809 174.700 0.273 0.000 1.012 116 T CA 0.356 62.652 62.100 0.327 0.000 1.151 116 T CB 0.300 69.290 68.868 0.203 0.000 0.946 116 T HN 0.425 nan 8.240 nan 0.000 0.542 117 T N 6.498 121.260 114.554 0.347 0.000 2.879 117 T HA 0.457 4.806 4.350 -0.000 0.000 0.290 117 T C -2.575 172.260 174.700 0.226 0.000 0.993 117 T CA -1.280 60.964 62.100 0.240 0.000 0.975 117 T CB 1.949 70.935 68.868 0.197 0.000 0.981 117 T HN 0.320 nan 8.240 nan 0.000 0.439 118 P HA 0.335 nan 4.420 nan 0.000 0.276 118 P C -2.769 174.510 177.300 -0.035 0.000 1.244 118 P CA -1.844 61.297 63.100 0.069 0.000 0.801 118 P CB -0.169 31.578 31.700 0.080 0.000 1.006 119 P HA 0.117 nan 4.420 nan 0.000 0.279 119 P C -0.485 176.732 177.300 -0.138 0.000 1.239 119 P CA -0.068 62.963 63.100 -0.115 0.000 0.789 119 P CB 0.482 32.004 31.700 -0.296 0.000 0.933 120 S N 1.138 116.736 115.700 -0.169 0.000 2.523 120 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 120 S C 0.200 174.443 174.600 -0.595 0.000 1.281 120 S CA -0.545 57.415 58.200 -0.400 0.000 1.050 120 S CB 0.402 63.317 63.200 -0.475 0.000 0.937 120 S HN 0.222 nan 8.310 nan 0.000 0.492 121 V N 4.690 124.268 119.914 -0.560 0.000 2.384 121 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 121 V C -1.286 174.584 176.094 -0.374 0.000 1.020 121 V CA -0.665 61.395 62.300 -0.399 0.000 0.850 121 V CB 0.355 32.042 31.823 -0.227 0.000 0.987 121 V HN 0.759 nan 8.190 nan 0.000 0.436 122 Y N 6.176 126.486 120.300 0.016 0.000 2.364 122 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 122 Y C -2.201 173.722 175.900 0.039 0.000 0.975 122 Y CA -3.369 54.748 58.100 0.028 0.000 1.089 122 Y CB 1.881 40.362 38.460 0.035 0.000 1.192 122 Y HN 0.425 nan 8.280 nan 0.000 0.454 123 P HA 0.244 nan 4.420 nan 0.000 0.279 123 P C -0.874 176.511 177.300 0.142 0.000 1.239 123 P CA -0.176 63.015 63.100 0.151 0.000 0.789 123 P CB 1.352 33.133 31.700 0.135 0.000 0.933 124 L N 2.466 123.766 121.223 0.129 0.000 2.335 124 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 124 L C 0.353 177.246 176.870 0.040 0.000 1.037 124 L CA -0.534 54.360 54.840 0.090 0.000 0.895 124 L CB 0.984 43.101 42.059 0.098 0.000 1.266 124 L HN 0.371 nan 8.230 nan 0.000 0.439 125 A N 4.087 126.935 122.820 0.047 0.000 2.374 125 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 125 A C -2.395 175.230 177.584 0.068 0.000 1.094 125 A CA -1.300 50.755 52.037 0.029 0.000 0.765 125 A CB 0.864 19.942 19.000 0.130 0.000 1.268 125 A HN 0.430 nan 8.150 nan 0.000 0.438 126 P HA 0.402 nan 4.420 nan 0.000 0.269 126 P C -0.076 177.287 177.300 0.105 0.000 1.209 126 P CA 0.151 63.302 63.100 0.086 0.000 0.776 126 P CB 0.950 32.711 31.700 0.102 0.000 0.876 127 G N 0.694 109.538 108.800 0.072 0.000 2.883 127 G HA2 0.380 4.340 3.960 -0.000 0.000 0.285 127 G HA3 0.380 4.340 3.960 -0.000 0.000 0.285 127 G C 0.104 175.031 174.900 0.046 0.000 1.526 127 G CA -0.492 44.646 45.100 0.063 0.000 1.062 127 G HN 0.644 nan 8.290 nan 0.000 0.550 128 C N 1.150 120.478 119.300 0.047 0.000 4.265 128 C HA -0.162 4.298 4.460 -0.000 0.000 0.287 128 C C 1.888 176.897 174.990 0.032 0.000 1.451 128 C CA 0.162 59.201 59.018 0.035 0.000 1.966 128 C CB -1.684 26.072 27.740 0.026 0.000 1.302 128 C HN 1.168 nan 8.230 nan 0.000 0.794 129 G N 0.125 108.949 108.800 0.039 0.000 2.684 129 G HA2 0.453 4.413 3.960 -0.000 0.000 0.255 129 G HA3 0.453 4.413 3.960 -0.000 0.000 0.255 129 G C 0.012 174.930 174.900 0.030 0.000 1.219 129 G CA -0.011 45.109 45.100 0.033 0.000 0.901 129 G HN 0.442 nan 8.290 nan 0.000 0.548 134 T N -0.136 114.457 114.554 0.066 0.000 2.770 134 T HA 0.464 4.813 4.350 -0.000 0.000 0.263 134 T C 1.283 176.029 174.700 0.076 0.000 1.039 134 T CA 1.118 63.274 62.100 0.094 0.000 1.142 134 T CB -0.715 68.231 68.868 0.131 0.000 0.868 134 T HN 2.023 nan 8.240 nan 0.000 0.435 135 G N 0.559 109.394 108.800 0.059 0.000 2.707 135 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.686 135 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.686 135 G C 0.595 175.525 174.900 0.050 0.000 1.315 135 G CA 0.239 45.367 45.100 0.045 0.000 0.832 135 G HN 1.079 nan 8.290 nan 0.000 0.573 136 S N -1.385 114.337 115.700 0.037 0.000 2.515 136 S HA 0.382 4.852 4.470 -0.000 0.000 0.231 136 S C 1.155 175.777 174.600 0.036 0.000 0.987 136 S CA 1.515 59.736 58.200 0.035 0.000 0.936 136 S CB 0.240 63.455 63.200 0.025 0.000 0.766 136 S HN 1.931 nan 8.310 nan 0.000 0.528 137 S N 0.417 116.136 115.700 0.032 0.000 2.605 137 S HA 0.622 5.092 4.470 -0.000 0.000 0.308 137 S C -1.028 173.586 174.600 0.022 0.000 1.113 137 S CA -0.626 57.586 58.200 0.021 0.000 1.049 137 S CB 1.615 64.820 63.200 0.008 0.000 1.001 137 S HN 0.335 nan 8.310 nan 0.000 0.480 138 V N 5.221 125.145 119.914 0.017 0.000 2.555 138 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 138 V C -0.471 175.570 176.094 -0.089 0.000 1.038 138 V CA -0.106 62.194 62.300 0.000 0.000 0.887 138 V CB 2.021 33.890 31.823 0.077 0.000 0.991 138 V HN 0.935 nan 8.190 nan 0.000 0.434 139 T N 8.451 122.947 114.554 -0.097 0.000 2.758 139 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 139 T C -0.366 174.219 174.700 -0.192 0.000 0.981 139 T CA -0.169 61.849 62.100 -0.136 0.000 0.965 139 T CB 0.802 69.635 68.868 -0.059 0.000 0.927 139 T HN 0.549 nan 8.240 nan 0.000 0.448 140 L N 1.777 122.825 121.223 -0.292 0.000 2.279 140 L HA 0.979 5.319 4.340 -0.000 0.000 0.262 140 L C 0.592 177.370 176.870 -0.153 0.000 1.019 140 L CA -1.065 53.605 54.840 -0.284 0.000 0.823 140 L CB 2.164 43.936 42.059 -0.478 0.000 1.358 140 L HN 0.797 nan 8.230 nan 0.000 0.432 141 G N -0.793 108.047 108.800 0.066 0.000 2.649 141 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 141 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 141 G C -2.199 172.945 174.900 0.406 0.000 1.426 141 G CA -0.336 44.943 45.100 0.298 0.000 0.794 141 G HN 0.570 nan 8.290 nan 0.000 0.483 142 c N -0.043 118.798 118.600 0.403 0.000 2.431 142 c HA 0.663 5.233 4.570 -0.000 0.000 0.321 142 c C -0.316 173.875 174.090 0.167 0.000 1.202 142 c CA -0.599 55.840 56.329 0.184 0.000 1.398 142 c CB 0.532 43.023 42.510 -0.032 0.000 2.047 142 c HN 0.778 nan 8.230 nan 0.000 0.465 143 L N 4.865 126.179 121.223 0.152 0.000 2.275 143 L HA 0.745 5.085 4.340 -0.000 0.000 0.288 143 L C -0.634 176.291 176.870 0.091 0.000 1.046 143 L CA 0.264 55.201 54.840 0.161 0.000 0.805 143 L CB 1.089 43.278 42.059 0.216 0.000 1.193 143 L HN 0.512 nan 8.230 nan 0.000 0.426 144 V N 5.873 125.844 119.914 0.094 0.000 2.326 144 V HA 0.508 4.628 4.120 -0.000 0.000 0.281 144 V C -0.175 176.039 176.094 0.199 0.000 1.015 144 V CA -0.656 61.663 62.300 0.033 0.000 0.823 144 V CB 1.048 32.840 31.823 -0.052 0.000 1.009 144 V HN 0.817 nan 8.190 nan 0.000 0.436 145 K N 3.077 123.561 120.400 0.140 0.000 2.375 145 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 145 K C 0.630 177.331 176.600 0.169 0.000 0.942 145 K CA 0.116 56.518 56.287 0.191 0.000 0.806 145 K CB 1.983 34.604 32.500 0.202 0.000 1.227 145 K HN 0.895 nan 8.250 nan 0.000 0.430 146 G N 2.382 111.249 108.800 0.112 0.000 2.182 146 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 146 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 146 G C -0.769 174.196 174.900 0.109 0.000 1.042 146 G CA 0.897 46.040 45.100 0.071 0.000 0.775 146 G HN 0.649 nan 8.290 nan 0.000 0.501 147 Y N -1.879 118.444 120.300 0.037 0.000 2.457 147 Y HA 0.872 5.422 4.550 -0.000 0.000 0.333 147 Y C -0.478 175.575 175.900 0.254 0.000 1.119 147 Y CA -3.103 54.986 58.100 -0.018 0.000 1.143 147 Y CB 1.483 39.731 38.460 -0.355 0.000 1.230 147 Y HN 0.452 nan 8.280 nan 0.000 0.469 148 F N 4.077 124.176 119.950 0.248 0.000 2.635 148 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 148 F C -2.956 173.095 175.800 0.418 0.000 1.119 148 F CA -2.308 55.885 58.000 0.322 0.000 1.000 148 F CB 2.233 41.345 39.000 0.187 0.000 1.278 148 F HN 0.445 nan 8.300 nan 0.000 0.446 149 P HA 0.202 nan 4.420 nan 0.000 0.302 149 P C -1.071 176.100 177.300 -0.215 0.000 1.307 149 P CA -0.199 62.288 63.100 -1.022 0.000 0.754 149 P CB 0.874 32.033 31.700 -0.901 0.000 1.298 150 E N -0.535 119.398 120.200 -0.445 0.000 2.366 150 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 150 E C 0.169 176.685 176.600 -0.140 0.000 1.051 150 E CA -0.155 56.091 56.400 -0.258 0.000 0.884 150 E CB 0.551 29.961 29.700 -0.484 0.000 1.006 150 E HN 0.410 nan 8.360 nan 0.000 0.417 151 S N 0.320 115.982 115.700 -0.063 0.000 2.726 151 S HA 0.699 5.169 4.470 -0.000 0.000 0.308 151 S C -0.177 174.440 174.600 0.029 0.000 1.115 151 S CA -0.937 57.254 58.200 -0.015 0.000 0.965 151 S CB 1.468 64.644 63.200 -0.041 0.000 1.145 151 S HN 0.364 nan 8.310 nan 0.000 0.532 152 V N -2.173 117.710 119.914 -0.052 0.000 2.960 152 V HA 0.888 5.008 4.120 -0.000 0.000 0.315 152 V C -0.643 175.394 176.094 -0.096 0.000 1.087 152 V CA -0.563 61.654 62.300 -0.138 0.000 0.982 152 V CB 1.412 32.995 31.823 -0.401 0.000 1.039 152 V HN 0.954 nan 8.190 nan 0.000 0.437 153 T N 2.166 116.661 114.554 -0.098 0.000 2.824 153 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 153 T C -0.323 174.314 174.700 -0.105 0.000 0.993 153 T CA -0.328 61.727 62.100 -0.076 0.000 0.967 153 T CB 1.596 70.430 68.868 -0.058 0.000 0.960 153 T HN 0.755 nan 8.240 nan 0.000 0.441 163 S N -0.504 115.225 115.700 0.048 0.000 3.561 163 S HA -0.144 4.326 4.470 -0.000 0.000 0.318 163 S C 1.221 175.842 174.600 0.035 0.000 1.181 163 S CA 1.604 59.820 58.200 0.026 0.000 0.916 163 S CB -1.507 61.706 63.200 0.021 0.000 0.966 163 S HN 1.219 nan 8.310 nan 0.000 0.550 164 G N -0.200 108.635 108.800 0.058 0.000 2.159 164 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 164 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 164 G C 0.907 175.836 174.900 0.048 0.000 0.977 164 G CA 1.041 46.174 45.100 0.055 0.000 0.652 164 G HN 1.695 nan 8.290 nan 0.000 0.531 165 S N -0.598 115.134 115.700 0.055 0.000 2.436 165 S HA 0.237 4.707 4.470 -0.000 0.000 0.228 165 S C 1.898 176.518 174.600 0.033 0.000 1.014 165 S CA 1.076 59.299 58.200 0.040 0.000 0.950 165 S CB -0.099 63.126 63.200 0.041 0.000 0.784 165 S HN 0.513 nan 8.310 nan 0.000 0.504 166 L N 1.830 123.085 121.223 0.054 0.000 2.685 166 L HA 0.283 4.622 4.340 -0.000 0.000 0.233 166 L C 1.860 178.716 176.870 -0.023 0.000 1.173 166 L CA -0.193 54.653 54.840 0.009 0.000 0.961 166 L CB -0.430 41.634 42.059 0.008 0.000 1.217 166 L HN 0.246 nan 8.230 nan 0.000 0.478 167 S N -0.181 115.522 115.700 0.005 0.000 2.393 167 S HA -0.194 4.276 4.470 -0.000 0.000 0.234 167 S C 1.180 175.733 174.600 -0.078 0.000 1.064 167 S CA 1.155 59.346 58.200 -0.015 0.000 1.088 167 S CB -0.169 63.027 63.200 -0.006 0.000 0.939 167 S HN 0.458 nan 8.310 nan 0.000 0.448 168 S N 1.404 117.056 115.700 -0.080 0.000 2.533 168 S HA 0.364 4.834 4.470 -0.000 0.000 0.282 168 S C 0.359 174.858 174.600 -0.168 0.000 1.304 168 S CA -0.120 58.015 58.200 -0.109 0.000 1.063 168 S CB 0.508 63.664 63.200 -0.073 0.000 0.881 168 S HN 0.541 nan 8.310 nan 0.000 0.493 172 H N 1.619 120.577 119.070 -0.188 0.000 2.547 172 H HA 0.550 5.106 4.556 -0.000 0.000 0.342 172 H C -0.671 174.399 175.328 -0.431 0.000 1.048 172 H CA -0.397 55.439 56.048 -0.354 0.000 1.204 172 H CB 2.326 31.803 29.762 -0.476 0.000 1.493 172 H HN 0.580 nan 8.280 nan 0.000 0.511 173 T N 5.045 119.423 114.554 -0.295 0.000 2.770 173 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 173 T C 0.020 174.545 174.700 -0.292 0.000 0.997 173 T CA -0.486 61.506 62.100 -0.179 0.000 0.949 173 T CB -0.258 68.578 68.868 -0.053 0.000 0.941 173 T HN 0.182 nan 8.240 nan 0.000 0.457 174 F N 4.178 124.199 119.950 0.118 0.000 2.404 174 F HA 0.392 4.919 4.527 -0.000 0.000 0.345 174 F C -1.763 174.094 175.800 0.095 0.000 1.110 174 F CA -2.673 55.383 58.000 0.094 0.000 1.130 174 F CB 0.260 39.312 39.000 0.087 0.000 1.129 174 F HN 0.325 nan 8.300 nan 0.000 0.500 175 P HA 0.088 nan 4.420 nan 0.000 0.264 175 P C -0.645 176.775 177.300 0.200 0.000 1.183 175 P CA -0.089 63.116 63.100 0.176 0.000 0.763 175 P CB 0.465 32.252 31.700 0.146 0.000 0.807 176 A N 3.744 126.680 122.820 0.193 0.000 2.386 176 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 176 A C -0.250 177.479 177.584 0.242 0.000 1.082 176 A CA -0.133 52.050 52.037 0.244 0.000 0.789 176 A CB -0.167 18.994 19.000 0.269 0.000 1.025 176 A HN 0.524 nan 8.150 nan 0.000 0.490 177 L N 1.309 122.664 121.223 0.219 0.000 2.346 177 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 177 L C -0.751 176.140 176.870 0.035 0.000 1.007 177 L CA -0.924 53.999 54.840 0.139 0.000 0.818 177 L CB 1.733 43.835 42.059 0.071 0.000 1.284 177 L HN 0.644 nan 8.230 nan 0.000 0.424 178 L N 3.700 124.867 121.223 -0.093 0.000 2.260 178 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 178 L C -0.457 176.275 176.870 -0.230 0.000 1.057 178 L CA 0.233 54.823 54.840 -0.417 0.000 0.811 178 L CB 0.948 42.747 42.059 -0.433 0.000 1.184 178 L HN 0.662 nan 8.230 nan 0.000 0.429 179 Q N 3.675 123.337 119.800 -0.231 0.000 2.309 179 Q HA 0.766 5.106 4.340 -0.000 0.000 0.270 179 Q C -0.278 175.631 176.000 -0.153 0.000 1.023 179 Q CA -0.738 54.979 55.803 -0.143 0.000 0.758 179 Q CB 1.460 30.146 28.738 -0.087 0.000 1.247 179 Q HN 0.679 nan 8.270 nan 0.000 0.455 184 L N 0.836 121.915 121.223 -0.240 0.000 2.333 184 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 184 L C -0.658 175.970 176.870 -0.403 0.000 1.010 184 L CA -1.456 53.279 54.840 -0.176 0.000 0.818 184 L CB 1.742 43.750 42.059 -0.085 0.000 1.306 184 L HN 0.020 nan 8.230 nan 0.000 0.430 185 Y N -0.147 119.931 120.300 -0.370 0.000 2.453 185 Y HA 0.546 5.096 4.550 -0.000 0.000 0.326 185 Y C 0.470 176.036 175.900 -0.556 0.000 1.186 185 Y CA -0.318 57.442 58.100 -0.567 0.000 1.200 185 Y CB 2.107 39.986 38.460 -0.967 0.000 1.247 185 Y HN 0.405 nan 8.280 nan 0.000 0.482 186 T N 3.498 118.032 114.554 -0.033 0.000 2.952 186 T HA 0.696 5.045 4.350 -0.000 0.000 0.305 186 T C -1.118 173.733 174.700 0.252 0.000 1.064 186 T CA -0.732 61.459 62.100 0.150 0.000 1.008 186 T CB 0.424 69.351 68.868 0.098 0.000 1.078 186 T HN 0.616 nan 8.240 nan 0.000 0.459 187 M N 2.178 121.976 119.600 0.330 0.000 2.664 187 M HA 0.892 5.372 4.480 -0.000 0.000 0.279 187 M C -0.805 175.637 176.300 0.238 0.000 1.275 187 M CA -0.669 54.799 55.300 0.280 0.000 0.829 187 M CB 1.870 34.649 32.600 0.298 0.000 1.727 187 M HN 0.464 nan 8.290 nan 0.000 0.459 188 S N -0.333 115.533 115.700 0.277 0.000 2.595 188 S HA 0.915 5.385 4.470 -0.000 0.000 0.281 188 S C -0.994 173.862 174.600 0.427 0.000 1.117 188 S CA -0.654 57.723 58.200 0.294 0.000 0.873 188 S CB 1.703 65.033 63.200 0.216 0.000 1.108 188 S HN 1.081 nan 8.310 nan 0.000 0.477 189 S N 0.783 116.727 115.700 0.406 0.000 2.547 189 S HA 0.768 5.238 4.470 -0.000 0.000 0.281 189 S C -0.721 174.169 174.600 0.483 0.000 1.118 189 S CA -0.430 58.041 58.200 0.453 0.000 0.947 189 S CB 1.217 64.698 63.200 0.469 0.000 1.053 189 S HN 1.339 nan 8.310 nan 0.000 0.482 190 S N 2.848 118.748 115.700 0.334 0.000 2.568 190 S HA 0.885 5.355 4.470 -0.000 0.000 0.302 190 S C -0.849 173.581 174.600 -0.284 0.000 1.082 190 S CA -0.691 57.572 58.200 0.105 0.000 1.009 190 S CB 1.619 64.959 63.200 0.232 0.000 1.069 190 S HN 0.939 nan 8.310 nan 0.000 0.500 191 V N 1.229 120.791 119.914 -0.587 0.000 2.925 191 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 191 V C -1.145 174.677 176.094 -0.454 0.000 1.104 191 V CA -0.213 61.644 62.300 -0.738 0.000 0.954 191 V CB 2.478 33.442 31.823 -1.431 0.000 1.022 191 V HN 1.163 nan 8.190 nan 0.000 0.427 192 T N 5.159 119.520 114.554 -0.321 0.000 2.824 192 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 192 T C -0.659 173.935 174.700 -0.176 0.000 0.993 192 T CA -0.341 61.638 62.100 -0.202 0.000 0.967 192 T CB 1.393 70.194 68.868 -0.111 0.000 0.960 192 T HN 1.090 nan 8.240 nan 0.000 0.441 193 V N 1.116 120.951 119.914 -0.131 0.000 3.040 193 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 193 V C -3.098 172.994 176.094 -0.004 0.000 1.115 193 V CA -3.411 58.850 62.300 -0.064 0.000 0.998 193 V CB 1.678 33.476 31.823 -0.042 0.000 1.042 193 V HN 0.490 nan 8.190 nan 0.000 0.433 194 P HA 0.160 nan 4.420 nan 0.000 0.268 194 P C 0.922 178.274 177.300 0.086 0.000 1.205 194 P CA 0.394 63.519 63.100 0.041 0.000 0.771 194 P CB 1.033 32.752 31.700 0.032 0.000 0.858 195 S N 2.016 117.771 115.700 0.091 0.000 2.399 195 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 195 S C 0.896 175.552 174.600 0.093 0.000 1.022 195 S CA 1.144 59.420 58.200 0.127 0.000 0.983 195 S CB -0.718 62.540 63.200 0.098 0.000 0.803 195 S HN 0.659 nan 8.310 nan 0.000 0.480 199 W N 4.390 125.695 121.300 0.008 0.000 2.656 199 W HA 0.740 5.400 4.660 -0.000 0.000 0.327 199 W C -2.914 173.614 176.519 0.015 0.000 1.041 199 W CA -1.963 55.391 57.345 0.015 0.000 1.229 199 W CB 2.084 31.553 29.460 0.015 0.000 1.397 199 W HN 0.022 nan 8.180 nan 0.000 0.479 203 E N 2.336 122.551 120.200 0.024 0.000 2.359 203 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 203 E C -0.947 175.744 176.600 0.152 0.000 0.920 203 E CA -0.692 55.754 56.400 0.076 0.000 0.788 203 E CB 1.787 31.540 29.700 0.089 0.000 1.279 203 E HN 0.361 nan 8.360 nan 0.000 0.438 204 T N -1.396 113.244 114.554 0.143 0.000 2.916 204 T HA 0.284 4.634 4.350 -0.000 0.000 0.303 204 T C 0.010 174.856 174.700 0.244 0.000 1.025 204 T CA -0.618 61.596 62.100 0.190 0.000 1.142 204 T CB 0.325 69.269 68.868 0.127 0.000 0.947 204 T HN 0.107 nan 8.240 nan 0.000 0.544 205 V N 3.960 124.062 119.914 0.314 0.000 2.409 205 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 205 V C 0.263 176.519 176.094 0.271 0.000 1.017 205 V CA -0.676 61.789 62.300 0.276 0.000 0.841 205 V CB 1.525 33.455 31.823 0.178 0.000 1.003 205 V HN 1.193 nan 8.190 nan 0.000 0.426 209 S N 2.497 117.949 115.700 -0.413 0.000 2.566 209 S HA 0.733 5.203 4.470 -0.000 0.000 0.324 209 S C -0.663 173.792 174.600 -0.241 0.000 1.081 209 S CA -0.310 57.742 58.200 -0.247 0.000 1.105 209 S CB 0.752 63.855 63.200 -0.161 0.000 0.981 209 S HN 1.250 nan 8.310 nan 0.000 0.464 210 V N 4.723 124.511 119.914 -0.211 0.000 2.347 210 V HA 0.739 4.859 4.120 -0.000 0.000 0.280 210 V C 0.386 176.395 176.094 -0.143 0.000 1.021 210 V CA -0.615 61.567 62.300 -0.198 0.000 0.847 210 V CB 0.953 32.644 31.823 -0.221 0.000 0.990 210 V HN 0.993 nan 8.190 nan 0.000 0.444 211 A N 3.813 126.561 122.820 -0.120 0.000 2.288 211 A HA 0.610 4.930 4.320 -0.000 0.000 0.320 211 A C -0.359 177.198 177.584 -0.043 0.000 1.217 211 A CA -0.444 51.548 52.037 -0.075 0.000 0.840 211 A CB 0.381 19.339 19.000 -0.070 0.000 1.179 211 A HN 0.965 nan 8.150 nan 0.000 0.504 212 H N 4.828 123.812 119.070 -0.143 0.000 2.645 212 H HA 0.272 4.828 4.556 -0.000 0.000 0.257 212 H C -2.238 173.038 175.328 -0.086 0.000 1.269 212 H CA -1.881 54.082 56.048 -0.143 0.000 1.409 212 H CB 1.422 31.091 29.762 -0.155 0.000 1.434 212 H HN 0.395 nan 8.280 nan 0.000 0.505 213 P HA -0.158 nan 4.420 nan 0.000 0.216 213 P C 1.379 178.507 177.300 -0.286 0.000 1.153 213 P CA 1.769 64.742 63.100 -0.211 0.000 0.858 213 P CB 0.210 31.814 31.700 -0.160 0.000 0.789 214 A N -0.272 122.255 122.820 -0.489 0.000 2.070 214 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 214 A C 2.071 179.504 177.584 -0.251 0.000 1.159 214 A CA 1.982 53.801 52.037 -0.363 0.000 0.656 214 A CB -1.224 17.553 19.000 -0.372 0.000 0.800 214 A HN 0.356 nan 8.150 nan 0.000 0.453 215 S N -2.190 113.333 115.700 -0.294 0.000 2.554 215 S HA 0.272 4.742 4.470 -0.000 0.000 0.226 215 S C 0.504 175.104 174.600 0.000 0.000 0.980 215 S CA 0.692 58.892 58.200 -0.001 0.000 0.939 215 S CB -0.362 62.994 63.200 0.261 0.000 0.832 215 S HN 0.684 nan 8.310 nan 0.000 0.486 216 S N 0.929 116.594 115.700 -0.059 0.000 3.614 216 S HA -0.123 4.347 4.470 -0.000 0.000 0.360 216 S C -0.064 174.529 174.600 -0.010 0.000 1.023 216 S CA 1.044 59.223 58.200 -0.036 0.000 1.114 216 S CB -2.205 60.981 63.200 -0.024 0.000 0.907 216 S HN 0.811 nan 8.310 nan 0.000 0.470 217 T N 1.632 116.189 114.554 0.005 0.000 2.861 217 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 217 T C -0.094 174.603 174.700 -0.006 0.000 1.003 217 T CA -0.542 61.566 62.100 0.014 0.000 0.977 217 T CB 2.079 70.975 68.868 0.047 0.000 0.996 217 T HN 0.113 nan 8.240 nan 0.000 0.448 218 T N 2.187 116.725 114.554 -0.026 0.000 2.841 218 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 218 T C -0.641 174.025 174.700 -0.058 0.000 1.000 218 T CA -0.595 61.477 62.100 -0.048 0.000 0.977 218 T CB 1.411 70.249 68.868 -0.050 0.000 0.979 218 T HN 0.381 nan 8.240 nan 0.000 0.446 219 V N 3.434 123.297 119.914 -0.085 0.000 2.444 219 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 219 V C -0.924 175.103 176.094 -0.112 0.000 1.022 219 V CA -0.970 61.275 62.300 -0.091 0.000 0.850 219 V CB 1.891 33.649 31.823 -0.109 0.000 0.992 219 V HN 0.834 nan 8.190 nan 0.000 0.426 220 D N 4.299 124.645 120.400 -0.089 0.000 2.278 220 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 220 D C -0.414 175.841 176.300 -0.077 0.000 1.052 220 D CA -0.574 53.367 54.000 -0.099 0.000 0.834 220 D CB 2.101 42.859 40.800 -0.069 0.000 1.194 220 D HN 0.230 nan 8.370 nan 0.000 0.481 221 K N 1.836 122.178 120.400 -0.097 0.000 2.413 221 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 221 K C -0.157 176.440 176.600 -0.005 0.000 0.946 221 K CA -0.687 55.574 56.287 -0.043 0.000 0.823 221 K CB 2.265 34.736 32.500 -0.048 0.000 1.109 221 K HN 0.171 nan 8.250 nan 0.000 0.427 222 K N 3.530 123.960 120.400 0.050 0.000 2.276 222 K HA 0.233 4.553 4.320 -0.000 0.000 0.285 222 K C 0.424 177.127 176.600 0.172 0.000 1.062 222 K CA -0.685 55.669 56.287 0.113 0.000 0.918 222 K CB 0.835 33.400 32.500 0.109 0.000 1.055 222 K HN 0.263 nan 8.250 nan 0.000 0.477 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.202 63.100 0.170 0.000 0.800 227 P CB 0.000 31.648 31.700 -0.087 0.000 0.726