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 3knu_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMIFNVLTIF PQMFPGPLGV SNLGSALKKG LWTLNVFDIR AFANNKHNTV DATA SEQUENCE DDTPYGGGPG MLLRADVLGR CIDEVLSLHP NTKLMFTSPR GVSFTQDIAR DATA SEQUENCE QTMNFDNITL LCGRFEGIDE RVVDFYKLQE VSIGDYVLSG GELAAMVIID DATA SEQUENCE TCVRMVPGVI XXXXXXXXXX XXXXXEYPQY TRPASWKGME VPEVLLTGNH DATA SEQUENCE GEIEKWRRNA SL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.653 174.600 0.088 0.000 1.055 0 S CA 0.000 58.255 58.200 0.091 0.000 1.107 0 S CB 0.000 63.247 63.200 0.079 0.000 0.593 1 M N 5.811 125.488 119.600 0.127 0.000 2.217 1 M HA 0.439 4.919 4.480 -0.001 0.000 0.352 1 M C -1.055 175.308 176.300 0.106 0.000 1.376 1 M CA 0.294 55.640 55.300 0.078 0.000 1.107 1 M CB 0.094 32.749 32.600 0.093 0.000 1.723 1 M HN 0.629 nan 8.290 nan 0.000 0.461 2 I N 5.562 126.087 120.570 -0.075 0.000 2.362 2 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 2 I C -1.267 174.718 176.117 -0.219 0.000 0.994 2 I CA -0.474 60.791 61.300 -0.058 0.000 1.158 2 I CB 1.150 39.062 38.000 -0.147 0.000 1.315 2 I HN 0.549 nan 8.210 nan 0.000 0.451 3 F N 4.765 124.796 119.950 0.136 0.000 2.427 3 F HA 0.410 4.936 4.527 -0.001 0.000 0.346 3 F C 0.280 176.126 175.800 0.077 0.000 1.120 3 F CA -0.682 57.384 58.000 0.110 0.000 1.033 3 F CB 1.231 40.354 39.000 0.204 0.000 1.126 3 F HN 0.392 nan 8.300 nan 0.000 0.462 4 N N 3.147 121.960 118.700 0.188 0.000 2.417 4 N HA 0.421 5.160 4.740 -0.001 0.000 0.274 4 N C -1.183 174.407 175.510 0.132 0.000 0.987 4 N CA -0.346 52.822 53.050 0.197 0.000 0.912 4 N CB 2.422 40.990 38.487 0.135 0.000 1.177 4 N HN 0.210 nan 8.380 nan 0.000 0.490 5 V N 3.221 123.193 119.914 0.097 0.000 2.417 5 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 5 V C 0.017 176.108 176.094 -0.006 0.000 1.024 5 V CA -0.765 61.501 62.300 -0.056 0.000 0.861 5 V CB 1.692 33.289 31.823 -0.377 0.000 0.985 5 V HN 0.421 nan 8.190 nan 0.000 0.436 6 L N 4.615 125.833 121.223 -0.009 0.000 2.280 6 L HA 0.740 5.079 4.340 -0.001 0.000 0.287 6 L C -0.067 176.831 176.870 0.047 0.000 1.023 6 L CA -0.007 54.846 54.840 0.021 0.000 0.819 6 L CB 1.533 43.550 42.059 -0.070 0.000 1.212 6 L HN 0.690 nan 8.230 nan 0.000 0.420 7 T N 2.317 116.918 114.554 0.078 0.000 2.894 7 T HA 0.454 4.804 4.350 -0.001 0.000 0.309 7 T C 0.596 175.343 174.700 0.078 0.000 1.208 7 T CA -0.591 61.581 62.100 0.121 0.000 1.016 7 T CB 1.629 70.624 68.868 0.212 0.000 1.192 7 T HN 0.557 nan 8.240 nan 0.000 0.491 8 I N -0.050 120.508 120.570 -0.020 0.000 3.793 8 I HA 0.453 4.623 4.170 -0.001 0.000 0.315 8 I C -0.564 175.288 176.117 -0.441 0.000 1.275 8 I CA 0.135 61.300 61.300 -0.225 0.000 1.214 8 I CB -0.115 37.679 38.000 -0.344 0.000 1.018 8 I HN 0.287 nan 8.210 nan 0.000 0.439 9 F N 3.237 123.272 119.950 0.142 0.000 2.530 9 F HA 0.452 4.978 4.527 -0.001 0.000 0.318 9 F C -1.474 174.459 175.800 0.221 0.000 1.356 9 F CA -2.477 55.608 58.000 0.141 0.000 1.135 9 F CB 0.184 39.245 39.000 0.100 0.000 1.315 9 F HN -0.089 nan 8.300 nan 0.000 0.549 10 P HA -0.245 nan 4.420 nan 0.000 0.219 10 P C 1.318 178.808 177.300 0.317 0.000 1.146 10 P CA 1.366 64.638 63.100 0.287 0.000 0.808 10 P CB 0.231 32.019 31.700 0.147 0.000 0.779 11 Q N -0.580 119.369 119.800 0.247 0.000 2.369 11 Q HA -0.050 4.289 4.340 -0.001 0.000 0.206 11 Q C 1.943 178.013 176.000 0.117 0.000 0.963 11 Q CA 0.926 56.827 55.803 0.164 0.000 0.894 11 Q CB -0.996 27.819 28.738 0.128 0.000 0.965 11 Q HN 0.309 nan 8.270 nan 0.000 0.475 12 M N -0.105 119.564 119.600 0.115 0.000 2.358 12 M HA 0.038 4.518 4.480 -0.001 0.000 0.264 12 M C -0.172 175.969 176.300 -0.265 0.000 1.064 12 M CA 0.903 56.127 55.300 -0.127 0.000 1.093 12 M CB 0.045 32.468 32.600 -0.295 0.000 1.401 12 M HN 0.017 nan 8.290 nan 0.000 0.440 13 F N -0.114 119.869 119.950 0.055 0.000 2.425 13 F HA 0.280 4.806 4.527 -0.001 0.000 0.331 13 F C -1.193 174.628 175.800 0.034 0.000 1.085 13 F CA -2.195 55.836 58.000 0.051 0.000 1.028 13 F CB -0.025 39.016 39.000 0.068 0.000 1.177 13 F HN -0.122 nan 8.300 nan 0.000 0.487 14 P HA 0.084 nan 4.420 nan 0.000 0.225 14 P C 1.011 178.354 177.300 0.071 0.000 1.156 14 P CA 1.221 64.450 63.100 0.216 0.000 0.787 14 P CB 0.075 31.865 31.700 0.150 0.000 0.802 15 G N 1.449 110.245 108.800 -0.007 0.000 2.651 15 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.315 15 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.315 15 G C -1.412 173.470 174.900 -0.030 0.000 1.258 15 G CA 0.896 45.953 45.100 -0.071 0.000 1.002 15 G HN 0.172 nan 8.290 nan 0.000 0.551 16 P HA 0.081 nan 4.420 nan 0.000 0.222 16 P C 1.958 179.275 177.300 0.028 0.000 1.147 16 P CA 1.104 64.190 63.100 -0.023 0.000 0.790 16 P CB -0.158 31.511 31.700 -0.051 0.000 0.780 17 L N -2.085 119.184 121.223 0.076 0.000 2.465 17 L HA 0.082 4.421 4.340 -0.001 0.000 0.224 17 L C 2.066 179.076 176.870 0.233 0.000 1.145 17 L CA 0.975 55.929 54.840 0.189 0.000 0.834 17 L CB -0.942 41.314 42.059 0.328 0.000 0.944 17 L HN 0.033 nan 8.230 nan 0.000 0.451 18 G N -0.569 108.312 108.800 0.135 0.000 3.284 18 G HA2 0.280 4.239 3.960 -0.001 0.000 0.236 18 G HA3 0.280 4.239 3.960 -0.001 0.000 0.236 18 G C 0.143 175.090 174.900 0.079 0.000 1.158 18 G CA 0.013 45.175 45.100 0.104 0.000 0.774 18 G HN 0.055 nan 8.290 nan 0.000 0.545 19 V N -0.044 119.916 119.914 0.078 0.000 2.628 19 V HA 0.671 4.790 4.120 -0.001 0.000 0.306 19 V C 0.943 177.071 176.094 0.057 0.000 1.045 19 V CA 0.481 62.811 62.300 0.050 0.000 0.905 19 V CB 1.384 33.222 31.823 0.026 0.000 0.997 19 V HN 0.576 nan 8.190 nan 0.000 0.436 20 S N 4.321 120.047 115.700 0.044 0.000 3.790 20 S HA -0.317 4.153 4.470 -0.001 0.000 0.628 20 S C 1.349 175.985 174.600 0.060 0.000 2.348 20 S CA 1.990 60.214 58.200 0.040 0.000 3.927 20 S CB -1.463 61.752 63.200 0.024 0.000 0.236 20 S HN 0.989 nan 8.310 nan 0.000 0.953 21 N N 1.130 119.863 118.700 0.054 0.000 2.120 21 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 21 N C 1.891 177.477 175.510 0.126 0.000 1.024 21 N CA 1.701 54.794 53.050 0.071 0.000 0.852 21 N CB -0.320 38.194 38.487 0.044 0.000 1.003 21 N HN 0.448 nan 8.380 nan 0.000 0.424 22 L N 0.040 121.340 121.223 0.129 0.000 2.012 22 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 22 L C 2.557 179.674 176.870 0.411 0.000 1.073 22 L CA 1.439 56.433 54.840 0.256 0.000 0.748 22 L CB -0.976 41.184 42.059 0.168 0.000 0.891 22 L HN 0.314 nan 8.230 nan 0.000 0.431 23 G N -0.332 108.608 108.800 0.233 0.000 2.408 23 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 23 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 23 G C 1.811 176.780 174.900 0.116 0.000 1.150 23 G CA 0.968 46.165 45.100 0.163 0.000 0.776 23 G HN 0.510 nan 8.290 nan 0.000 0.542 24 S N 0.984 116.753 115.700 0.115 0.000 2.395 24 S HA 0.272 4.742 4.470 -0.001 0.000 0.225 24 S C 2.589 177.251 174.600 0.104 0.000 1.027 24 S CA 1.214 59.463 58.200 0.083 0.000 0.965 24 S CB -0.357 62.882 63.200 0.065 0.000 0.812 24 S HN 0.510 nan 8.310 nan 0.000 0.482 25 A N 1.565 124.498 122.820 0.189 0.000 2.019 25 A HA 0.101 4.420 4.320 -0.001 0.000 0.219 25 A C 2.171 179.855 177.584 0.166 0.000 1.164 25 A CA 1.403 53.591 52.037 0.251 0.000 0.644 25 A CB -0.760 18.470 19.000 0.383 0.000 0.805 25 A HN 0.503 nan 8.150 nan 0.000 0.449 26 L N -0.227 121.023 121.223 0.045 0.000 2.072 26 L HA -0.030 4.310 4.340 -0.001 0.000 0.205 26 L C 2.762 179.491 176.870 -0.235 0.000 1.079 26 L CA 2.741 57.319 54.840 -0.437 0.000 0.752 26 L CB -0.716 41.054 42.059 -0.482 0.000 0.906 26 L HN 0.385 nan 8.230 nan 0.000 0.436 27 K N 0.036 120.381 120.400 -0.091 0.000 2.057 27 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 27 K C 2.255 178.834 176.600 -0.036 0.000 1.050 27 K CA 1.833 58.085 56.287 -0.058 0.000 0.935 27 K CB -1.555 30.932 32.500 -0.022 0.000 0.715 27 K HN 0.488 nan 8.250 nan 0.000 0.439 28 K N -0.176 120.221 120.400 -0.004 0.000 2.504 28 K HA 0.280 4.599 4.320 -0.001 0.000 0.195 28 K C 1.916 178.521 176.600 0.009 0.000 1.036 28 K CA 1.205 57.499 56.287 0.013 0.000 0.984 28 K CB -1.262 31.262 32.500 0.040 0.000 0.788 28 K HN 1.662 nan 8.250 nan 0.000 0.488 29 G N -0.202 108.584 108.800 -0.025 0.000 2.143 29 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 29 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 29 G C 0.990 175.916 174.900 0.044 0.000 0.991 29 G CA 0.398 45.483 45.100 -0.025 0.000 0.689 29 G HN 0.453 nan 8.290 nan 0.000 0.522 30 L N -1.224 120.063 121.223 0.108 0.000 2.275 30 L HA 0.170 4.510 4.340 -0.001 0.000 0.215 30 L C 1.733 178.797 176.870 0.324 0.000 1.119 30 L CA 1.251 56.208 54.840 0.195 0.000 0.790 30 L CB -0.239 41.954 42.059 0.223 0.000 0.919 30 L HN 0.673 nan 8.230 nan 0.000 0.443 31 W N -1.852 119.491 121.300 0.072 0.000 3.075 31 W HA 0.541 5.201 4.660 0.000 0.000 0.334 31 W C -1.238 175.339 176.519 0.096 0.000 1.243 31 W CA -0.890 56.516 57.345 0.102 0.000 1.170 31 W CB 0.830 30.386 29.460 0.159 0.000 1.452 31 W HN -0.471 nan 8.180 nan 0.000 0.572 32 T N 2.755 117.381 114.554 0.120 0.000 2.861 32 T HA 0.507 4.857 4.350 -0.001 0.000 0.287 32 T C -1.366 173.336 174.700 0.004 0.000 1.003 32 T CA -0.498 61.547 62.100 -0.090 0.000 0.977 32 T CB 2.013 70.883 68.868 0.004 0.000 0.996 32 T HN 0.402 nan 8.240 nan 0.000 0.448 33 L N 3.973 125.087 121.223 -0.181 0.000 2.342 33 L HA 0.549 4.889 4.340 -0.001 0.000 0.276 33 L C -1.110 175.752 176.870 -0.014 0.000 0.997 33 L CA -0.464 54.364 54.840 -0.020 0.000 0.838 33 L CB 0.916 42.885 42.059 -0.150 0.000 1.224 33 L HN 0.472 nan 8.230 nan 0.000 0.416 34 N N 4.663 123.403 118.700 0.067 0.000 2.444 34 N HA 0.402 5.142 4.740 -0.001 0.000 0.262 34 N C -1.206 174.319 175.510 0.026 0.000 0.974 34 N CA -0.309 52.751 53.050 0.018 0.000 0.933 34 N CB 2.534 41.109 38.487 0.148 0.000 1.137 34 N HN 0.329 nan 8.380 nan 0.000 0.498 35 V N 3.985 123.834 119.914 -0.108 0.000 2.313 35 V HA 0.371 4.491 4.120 -0.001 0.000 0.278 35 V C -0.336 175.706 176.094 -0.087 0.000 1.017 35 V CA -0.616 61.628 62.300 -0.093 0.000 0.823 35 V CB -0.252 31.490 31.823 -0.135 0.000 1.010 35 V HN 0.442 nan 8.190 nan 0.000 0.443 36 F N 2.601 122.546 119.950 -0.008 0.000 2.410 36 F HA 0.339 4.866 4.527 0.000 0.000 0.348 36 F C 0.755 176.614 175.800 0.097 0.000 1.106 36 F CA -0.314 57.737 58.000 0.085 0.000 1.163 36 F CB 1.008 40.047 39.000 0.064 0.000 1.129 36 F HN 0.397 nan 8.300 nan 0.000 0.516 37 D N 4.527 125.092 120.400 0.274 0.000 2.365 37 D HA 0.146 4.786 4.640 -0.001 0.000 0.237 37 D C 1.232 177.717 176.300 0.308 0.000 1.190 37 D CA 0.165 54.285 54.000 0.201 0.000 0.867 37 D CB 0.539 41.398 40.800 0.099 0.000 1.050 37 D HN 0.509 nan 8.370 nan 0.000 0.491 38 I N 3.530 124.243 120.570 0.238 0.000 2.248 38 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 38 I C 2.313 178.575 176.117 0.242 0.000 1.107 38 I CA 0.945 62.392 61.300 0.244 0.000 1.373 38 I CB -0.058 38.007 38.000 0.108 0.000 1.055 38 I HN 0.353 nan 8.210 nan 0.000 0.418 39 R N 0.832 121.407 120.500 0.125 0.000 2.152 39 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 39 R C 2.258 178.582 176.300 0.040 0.000 1.117 39 R CA 1.271 57.411 56.100 0.066 0.000 0.981 39 R CB -0.465 29.845 30.300 0.016 0.000 0.870 39 R HN 0.368 nan 8.270 nan 0.000 0.451 40 A N 0.305 123.130 122.820 0.008 0.000 2.168 40 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 40 A C 1.162 178.517 177.584 -0.383 0.000 1.152 40 A CA 0.773 52.687 52.037 -0.206 0.000 0.716 40 A CB -0.236 18.569 19.000 -0.326 0.000 0.794 40 A HN 0.220 nan 8.150 nan 0.000 0.465 41 F N -1.283 118.680 119.950 0.021 0.000 2.664 41 F HA 0.362 4.889 4.527 -0.000 0.000 0.303 41 F C 2.155 177.957 175.800 0.003 0.000 1.092 41 F CA 0.139 58.148 58.000 0.015 0.000 1.305 41 F CB 0.025 39.036 39.000 0.018 0.000 1.054 41 F HN 0.214 nan 8.300 nan 0.000 0.565 42 A N 0.366 123.250 122.820 0.106 0.000 1.877 42 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 42 A C 1.158 178.764 177.584 0.037 0.000 1.186 42 A CA 1.201 53.277 52.037 0.064 0.000 0.620 42 A CB -0.607 18.416 19.000 0.038 0.000 0.822 42 A HN 0.412 nan 8.150 nan 0.000 0.443 43 N N 0.340 119.045 118.700 0.009 0.000 2.705 43 N HA -0.176 4.563 4.740 -0.001 0.000 0.255 43 N C -0.678 174.830 175.510 -0.004 0.000 1.008 43 N CA 1.433 54.481 53.050 -0.003 0.000 0.742 43 N CB -1.802 36.691 38.487 0.010 0.000 0.906 43 N HN 0.979 nan 8.380 nan 0.000 0.541 44 N N -3.332 115.363 118.700 -0.009 0.000 2.732 44 N HA 0.617 5.357 4.740 -0.001 0.000 0.259 44 N C -0.457 175.032 175.510 -0.034 0.000 1.402 44 N CA -0.390 52.653 53.050 -0.012 0.000 0.829 44 N CB 0.539 39.029 38.487 0.007 0.000 1.495 44 N HN 0.199 nan 8.380 nan 0.000 0.511 45 K N -0.823 119.541 120.400 -0.060 0.000 2.485 45 K HA 0.141 4.461 4.320 -0.001 0.000 0.277 45 K C 0.476 176.999 176.600 -0.128 0.000 0.990 45 K CA 0.891 57.064 56.287 -0.190 0.000 0.994 45 K CB -1.310 31.034 32.500 -0.259 0.000 0.906 45 K HN 0.910 nan 8.250 nan 0.000 0.488 46 H N -0.358 118.704 119.070 -0.014 0.000 3.906 46 H HA -0.194 4.361 4.556 -0.001 0.000 0.179 46 H C 0.135 175.455 175.328 -0.013 0.000 0.941 46 H CA 1.105 57.145 56.048 -0.013 0.000 1.232 46 H CB -1.398 28.354 29.762 -0.016 0.000 1.037 46 H HN 1.004 nan 8.280 nan 0.000 0.362 47 N N 1.140 119.874 118.700 0.056 0.000 2.708 47 N HA -0.133 4.607 4.740 -0.001 0.000 0.255 47 N C -0.019 175.513 175.510 0.038 0.000 1.046 47 N CA 1.460 54.529 53.050 0.031 0.000 0.715 47 N CB -0.872 37.623 38.487 0.013 0.000 0.895 47 N HN 0.795 nan 8.380 nan 0.000 0.545 48 T N -3.254 111.322 114.554 0.037 0.000 2.799 48 T HA 0.540 4.890 4.350 -0.001 0.000 0.286 48 T C 1.603 176.297 174.700 -0.010 0.000 0.973 48 T CA -0.286 61.818 62.100 0.006 0.000 1.035 48 T CB 2.059 70.919 68.868 -0.014 0.000 0.932 48 T HN 0.105 nan 8.240 nan 0.000 0.469 49 V N -0.994 118.907 119.914 -0.020 0.000 3.590 49 V HA 0.296 4.415 4.120 -0.001 0.000 0.265 49 V C 0.145 176.194 176.094 -0.074 0.000 1.239 49 V CA 0.238 62.532 62.300 -0.011 0.000 1.117 49 V CB -0.814 31.035 31.823 0.044 0.000 0.818 49 V HN 0.985 nan 8.190 nan 0.000 0.451 50 D N -1.506 118.788 120.400 -0.177 0.000 2.581 50 D HA 0.605 5.244 4.640 -0.001 0.000 0.232 50 D C -1.420 174.712 176.300 -0.280 0.000 1.143 50 D CA -0.280 53.532 54.000 -0.313 0.000 0.881 50 D CB 2.654 42.997 40.800 -0.761 0.000 1.500 50 D HN 0.064 nan 8.370 nan 0.000 0.458 51 D N -0.953 119.286 120.400 -0.268 0.000 2.615 51 D HA 0.320 4.959 4.640 -0.001 0.000 0.267 51 D C -0.727 175.440 176.300 -0.222 0.000 1.236 51 D CA -0.249 53.614 54.000 -0.228 0.000 0.839 51 D CB 2.324 43.000 40.800 -0.207 0.000 1.380 51 D HN 0.492 nan 8.370 nan 0.000 0.433 52 T N -0.139 114.298 114.554 -0.196 0.000 2.930 52 T HA 0.438 4.787 4.350 -0.001 0.000 0.306 52 T C -2.113 172.473 174.700 -0.189 0.000 1.045 52 T CA -1.008 60.996 62.100 -0.158 0.000 1.134 52 T CB 0.714 69.510 68.868 -0.119 0.000 0.961 52 T HN 0.131 nan 8.240 nan 0.000 0.545 53 P HA 0.117 nan 4.420 nan 0.000 0.271 53 P C -0.571 176.692 177.300 -0.062 0.000 1.216 53 P CA -0.475 62.574 63.100 -0.084 0.000 0.776 53 P CB 0.207 31.904 31.700 -0.004 0.000 0.881 54 Y N 0.948 121.243 120.300 -0.008 0.000 2.597 54 Y HA 0.269 4.818 4.550 -0.001 0.000 0.336 54 Y C 2.102 178.001 175.900 -0.001 0.000 1.216 54 Y CA 2.014 60.111 58.100 -0.006 0.000 1.463 54 Y CB -0.261 38.195 38.460 -0.007 0.000 1.303 54 Y HN 0.823 nan 8.280 nan 0.000 0.576 55 G N 0.727 109.647 108.800 0.200 0.000 2.175 55 G HA2 0.101 4.061 3.960 -0.001 0.000 0.244 55 G HA3 0.101 4.061 3.960 -0.001 0.000 0.244 55 G C 0.507 175.448 174.900 0.069 0.000 0.982 55 G CA 0.155 45.318 45.100 0.106 0.000 0.641 55 G HN 1.838 nan 8.290 nan 0.000 0.527 56 G N -1.452 107.384 108.800 0.060 0.000 2.756 56 G HA2 0.534 4.493 3.960 -0.001 0.000 0.678 56 G HA3 0.534 4.493 3.960 -0.001 0.000 0.678 56 G C 0.985 175.904 174.900 0.032 0.000 1.349 56 G CA 0.997 46.119 45.100 0.035 0.000 0.847 56 G HN 2.716 nan 8.290 nan 0.000 0.548 57 G N -0.647 108.168 108.800 0.024 0.000 2.576 57 G HA2 0.514 4.474 3.960 -0.001 0.000 0.686 57 G HA3 0.514 4.474 3.960 -0.001 0.000 0.686 57 G C -1.864 173.048 174.900 0.020 0.000 1.242 57 G CA 0.496 45.612 45.100 0.026 0.000 0.819 57 G HN 1.537 nan 8.290 nan 0.000 0.655 58 P HA 0.739 nan 4.420 nan 0.000 0.284 58 P C 0.994 178.313 177.300 0.033 0.000 1.292 58 P CA 1.095 64.211 63.100 0.026 0.000 0.800 58 P CB 0.914 32.633 31.700 0.033 0.000 1.188 59 G N -0.542 108.282 108.800 0.039 0.000 2.693 59 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.226 59 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.226 59 G C -0.599 174.309 174.900 0.014 0.000 1.354 59 G CA -0.300 44.838 45.100 0.064 0.000 0.873 59 G HN 0.626 nan 8.290 nan 0.000 0.562 60 M N -1.084 118.526 119.600 0.016 0.000 2.719 60 M HA 0.853 5.332 4.480 -0.001 0.000 0.291 60 M C -0.734 175.513 176.300 -0.088 0.000 1.264 60 M CA -0.829 54.378 55.300 -0.155 0.000 0.811 60 M CB 1.618 33.924 32.600 -0.489 0.000 1.756 60 M HN 0.967 nan 8.290 nan 0.000 0.464 61 L N 0.943 122.066 121.223 -0.167 0.000 2.464 61 L HA 0.554 4.894 4.340 -0.001 0.000 0.266 61 L C -1.347 175.471 176.870 -0.086 0.000 0.965 61 L CA -0.304 54.507 54.840 -0.049 0.000 0.833 61 L CB 1.920 43.959 42.059 -0.033 0.000 1.296 61 L HN 0.609 nan 8.230 nan 0.000 0.405 62 L N 4.505 125.740 121.223 0.020 0.000 2.499 62 L HA 0.236 4.576 4.340 -0.001 0.000 0.273 62 L C 0.376 177.229 176.870 -0.028 0.000 1.195 62 L CA 0.065 54.912 54.840 0.012 0.000 0.882 62 L CB 0.128 42.233 42.059 0.077 0.000 1.133 62 L HN 0.598 nan 8.230 nan 0.000 0.483 63 R N 2.158 122.634 120.500 -0.041 0.000 2.441 63 R HA 0.251 4.590 4.340 -0.001 0.000 0.284 63 R C 0.993 177.278 176.300 -0.025 0.000 1.070 63 R CA -0.007 56.068 56.100 -0.042 0.000 1.047 63 R CB 0.997 31.268 30.300 -0.047 0.000 1.016 63 R HN 0.805 nan 8.270 nan 0.000 0.477 64 A N 2.660 125.468 122.820 -0.020 0.000 1.933 64 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 64 A C 1.512 179.085 177.584 -0.017 0.000 1.175 64 A CA 1.878 53.906 52.037 -0.015 0.000 0.628 64 A CB -0.353 18.635 19.000 -0.019 0.000 0.814 64 A HN 0.904 nan 8.150 nan 0.000 0.444 65 D N 0.010 120.399 120.400 -0.019 0.000 2.123 65 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 65 D C 1.802 178.104 176.300 0.003 0.000 0.976 65 D CA 1.540 55.530 54.000 -0.017 0.000 0.831 65 D CB -1.095 39.696 40.800 -0.014 0.000 0.974 65 D HN 0.228 nan 8.370 nan 0.000 0.469 66 V N 1.138 121.058 119.914 0.010 0.000 2.261 66 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 66 V C 2.896 178.995 176.094 0.008 0.000 1.047 66 V CA 1.336 63.659 62.300 0.038 0.000 1.015 66 V CB -0.672 31.174 31.823 0.040 0.000 0.642 66 V HN 0.189 nan 8.190 nan 0.000 0.446 67 L N 0.359 121.567 121.223 -0.026 0.000 2.046 67 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 67 L C 2.665 179.466 176.870 -0.115 0.000 1.077 67 L CA 1.732 56.522 54.840 -0.084 0.000 0.747 67 L CB -1.197 40.816 42.059 -0.076 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.432 68 G N -0.269 108.522 108.800 -0.016 0.000 2.440 68 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 68 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 68 G C 1.746 176.623 174.900 -0.037 0.000 1.154 68 G CA 0.501 45.635 45.100 0.057 0.000 0.767 68 G HN 0.279 nan 8.290 nan 0.000 0.552 69 R N -0.726 119.742 120.500 -0.052 0.000 2.073 69 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 69 R C 2.668 178.754 176.300 -0.356 0.000 1.134 69 R CA 1.273 57.343 56.100 -0.050 0.000 0.952 69 R CB -0.913 29.462 30.300 0.126 0.000 0.850 69 R HN 0.438 nan 8.270 nan 0.000 0.433 70 C N 0.755 119.674 119.300 -0.635 0.000 2.436 70 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 70 C C 2.539 177.031 174.990 -0.830 0.000 1.241 70 C CA 0.712 58.973 59.018 -1.262 0.000 1.721 70 C CB -0.848 26.420 27.740 -0.787 0.000 2.043 70 C HN 0.423 nan 8.230 nan 0.000 0.472 71 I N 0.862 121.090 120.570 -0.570 0.000 2.252 71 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 71 I C 2.125 177.999 176.117 -0.405 0.000 1.102 71 I CA 1.787 62.744 61.300 -0.572 0.000 1.385 71 I CB -0.621 36.878 38.000 -0.834 0.000 1.064 71 I HN 0.333 nan 8.210 nan 0.000 0.414 72 D N 0.507 120.768 120.400 -0.231 0.000 2.178 72 D HA -0.215 4.425 4.640 -0.001 0.000 0.201 72 D C 2.006 178.236 176.300 -0.117 0.000 0.980 72 D CA 1.096 55.052 54.000 -0.074 0.000 0.842 72 D CB -0.173 40.640 40.800 0.022 0.000 0.948 72 D HN 0.302 nan 8.370 nan 0.000 0.472 73 E N 0.657 120.739 120.200 -0.197 0.000 2.077 73 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 73 E C 1.999 178.490 176.600 -0.181 0.000 0.989 73 E CA 0.753 57.082 56.400 -0.117 0.000 0.800 73 E CB -0.245 29.429 29.700 -0.043 0.000 0.746 73 E HN 0.034 nan 8.360 nan 0.000 0.452 74 V N 0.850 120.523 119.914 -0.403 0.000 2.332 74 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 74 V C 2.517 178.499 176.094 -0.187 0.000 1.055 74 V CA 1.893 63.949 62.300 -0.407 0.000 1.038 74 V CB -0.555 30.907 31.823 -0.603 0.000 0.651 74 V HN 0.309 nan 8.190 nan 0.000 0.450 75 L N 0.790 121.918 121.223 -0.160 0.000 2.093 75 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 75 L C 2.748 179.587 176.870 -0.052 0.000 1.085 75 L CA 1.709 56.507 54.840 -0.071 0.000 0.755 75 L CB -0.734 41.308 42.059 -0.028 0.000 0.904 75 L HN 0.564 nan 8.230 nan 0.000 0.435 76 S N -0.115 115.550 115.700 -0.057 0.000 2.419 76 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 76 S C 1.851 176.399 174.600 -0.086 0.000 1.019 76 S CA 1.030 59.204 58.200 -0.043 0.000 0.982 76 S CB -0.437 62.752 63.200 -0.019 0.000 0.789 76 S HN 0.398 nan 8.310 nan 0.000 0.490 77 L N -0.089 121.030 121.223 -0.174 0.000 2.253 77 L HA 0.200 4.540 4.340 -0.001 0.000 0.205 77 L C 0.603 177.157 176.870 -0.526 0.000 1.078 77 L CA 0.595 55.215 54.840 -0.367 0.000 0.805 77 L CB -0.105 41.662 42.059 -0.485 0.000 0.963 77 L HN 0.399 nan 8.230 nan 0.000 0.459 78 H N -0.975 118.093 119.070 -0.003 0.000 2.448 78 H HA 0.226 4.782 4.556 -0.001 0.000 0.237 78 H C -1.922 173.391 175.328 -0.026 0.000 1.391 78 H CA -1.897 54.145 56.048 -0.011 0.000 1.477 78 H CB 0.686 30.436 29.762 -0.021 0.000 1.520 78 H HN -0.036 nan 8.280 nan 0.000 0.502 79 P HA -0.127 nan 4.420 nan 0.000 0.217 79 P C 0.877 178.196 177.300 0.032 0.000 1.148 79 P CA 1.163 64.282 63.100 0.032 0.000 0.828 79 P CB 0.482 32.198 31.700 0.026 0.000 0.783 80 N N -1.804 116.924 118.700 0.047 0.000 2.279 80 N HA 0.029 4.768 4.740 -0.001 0.000 0.226 80 N C 0.346 175.859 175.510 0.005 0.000 1.126 80 N CA 0.248 53.319 53.050 0.035 0.000 0.846 80 N CB -0.233 38.289 38.487 0.059 0.000 1.050 80 N HN 0.080 nan 8.380 nan 0.000 0.502 81 T N 0.872 115.417 114.554 -0.015 0.000 2.900 81 T HA 0.011 4.360 4.350 -0.001 0.000 0.307 81 T C 0.278 174.871 174.700 -0.178 0.000 1.065 81 T CA 0.017 62.064 62.100 -0.088 0.000 1.105 81 T CB 0.554 69.375 68.868 -0.078 0.000 0.979 81 T HN -0.082 nan 8.240 nan 0.000 0.544 82 K N 4.734 124.951 120.400 -0.306 0.000 2.267 82 K HA 0.349 4.668 4.320 -0.001 0.000 0.282 82 K C -0.793 175.646 176.600 -0.268 0.000 1.078 82 K CA -0.201 55.812 56.287 -0.457 0.000 0.903 82 K CB -0.229 31.721 32.500 -0.916 0.000 1.111 82 K HN 0.507 nan 8.250 nan 0.000 0.475 83 L N 6.238 127.346 121.223 -0.191 0.000 2.278 83 L HA 0.389 4.728 4.340 -0.001 0.000 0.287 83 L C 0.150 176.980 176.870 -0.067 0.000 1.072 83 L CA -0.088 54.678 54.840 -0.125 0.000 0.819 83 L CB 0.568 42.560 42.059 -0.113 0.000 1.176 83 L HN 0.531 nan 8.230 nan 0.000 0.435 84 M N 3.528 123.113 119.600 -0.024 0.000 2.716 84 M HA 0.561 5.041 4.480 -0.001 0.000 0.307 84 M C -1.188 175.207 176.300 0.159 0.000 1.223 84 M CA -0.636 54.694 55.300 0.050 0.000 0.871 84 M CB 2.905 35.521 32.600 0.027 0.000 1.739 84 M HN 0.309 nan 8.290 nan 0.000 0.475 85 F N 0.998 120.936 119.950 -0.021 0.000 2.573 85 F HA 0.440 4.967 4.527 -0.001 0.000 0.316 85 F C -0.459 175.339 175.800 -0.004 0.000 1.148 85 F CA -1.153 56.841 58.000 -0.009 0.000 0.940 85 F CB 1.336 40.338 39.000 0.003 0.000 1.214 85 F HN 0.617 nan 8.300 nan 0.000 0.448 86 T N 2.560 116.935 114.554 -0.298 0.000 2.769 86 T HA 0.575 4.924 4.350 -0.001 0.000 0.293 86 T C -0.120 174.085 174.700 -0.825 0.000 0.931 86 T CA 0.325 62.181 62.100 -0.407 0.000 1.139 86 T CB 0.430 69.186 68.868 -0.186 0.000 0.881 86 T HN 1.049 nan 8.240 nan 0.000 0.532 87 S N 3.110 118.444 115.700 -0.611 0.000 2.588 87 S HA 0.604 5.074 4.470 -0.001 0.000 0.269 87 S C -2.512 171.934 174.600 -0.255 0.000 1.157 87 S CA -1.275 56.616 58.200 -0.515 0.000 0.824 87 S CB 1.846 64.640 63.200 -0.678 0.000 1.126 87 S HN 0.385 nan 8.310 nan 0.000 0.464 88 P HA 0.082 nan 4.420 nan 0.000 0.222 88 P C 1.236 178.482 177.300 -0.090 0.000 1.153 88 P CA 1.293 64.321 63.100 -0.121 0.000 0.798 88 P CB -0.217 31.436 31.700 -0.078 0.000 0.796 89 R N 0.794 121.253 120.500 -0.067 0.000 2.334 89 R HA 0.344 4.684 4.340 -0.001 0.000 0.220 89 R C 1.375 177.658 176.300 -0.029 0.000 0.917 89 R CA 0.525 56.605 56.100 -0.033 0.000 1.073 89 R CB -1.403 28.897 30.300 -0.000 0.000 1.056 89 R HN 0.358 nan 8.270 nan 0.000 0.506 90 G N -0.307 108.458 108.800 -0.058 0.000 2.653 90 G HA2 0.400 4.359 3.960 -0.001 0.000 0.265 90 G HA3 0.400 4.359 3.960 -0.001 0.000 0.265 90 G C 0.069 174.962 174.900 -0.012 0.000 1.237 90 G CA -0.078 45.001 45.100 -0.035 0.000 0.946 90 G HN 0.282 nan 8.290 nan 0.000 0.522 91 V N 0.221 120.144 119.914 0.015 0.000 2.694 91 V HA 0.051 4.170 4.120 -0.001 0.000 0.306 91 V C 1.158 177.274 176.094 0.038 0.000 1.054 91 V CA 0.022 62.339 62.300 0.028 0.000 1.161 91 V CB 1.198 33.052 31.823 0.052 0.000 0.916 91 V HN 0.639 nan 8.190 nan 0.000 0.490 92 S N 4.397 120.110 115.700 0.021 0.000 2.509 92 S HA 0.179 4.648 4.470 -0.001 0.000 0.287 92 S C -0.306 174.339 174.600 0.075 0.000 1.248 92 S CA -0.260 57.956 58.200 0.026 0.000 1.089 92 S CB -0.482 62.713 63.200 -0.007 0.000 0.900 92 S HN 0.477 nan 8.310 nan 0.000 0.496 93 F N 5.286 125.214 119.950 -0.037 0.000 2.495 93 F HA 0.401 4.928 4.527 -0.001 0.000 0.365 93 F C 0.882 176.676 175.800 -0.010 0.000 1.090 93 F CA 0.068 58.058 58.000 -0.016 0.000 1.235 93 F CB 0.415 39.406 39.000 -0.014 0.000 1.119 93 F HN 0.559 nan 8.300 nan 0.000 0.562 94 T N 1.795 115.936 114.554 -0.689 0.000 2.841 94 T HA 0.213 4.563 4.350 -0.001 0.000 0.296 94 T C 0.337 174.654 174.700 -0.639 0.000 1.166 94 T CA -0.742 61.066 62.100 -0.485 0.000 1.007 94 T CB 1.529 70.255 68.868 -0.236 0.000 1.253 94 T HN 0.485 nan 8.240 nan 0.000 0.511 95 Q N 0.352 119.941 119.800 -0.351 0.000 2.181 95 Q HA -0.117 4.223 4.340 -0.001 0.000 0.205 95 Q C 1.589 177.456 176.000 -0.222 0.000 0.980 95 Q CA 2.500 58.149 55.803 -0.257 0.000 0.862 95 Q CB -0.655 28.000 28.738 -0.138 0.000 0.905 95 Q HN 0.857 nan 8.270 nan 0.000 0.429 96 D N -1.338 118.944 120.400 -0.196 0.000 2.137 96 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 96 D C 1.546 177.769 176.300 -0.129 0.000 0.970 96 D CA 0.886 54.809 54.000 -0.129 0.000 0.837 96 D CB 0.039 40.783 40.800 -0.093 0.000 0.981 96 D HN 0.231 nan 8.370 nan 0.000 0.475 97 I N 1.123 121.575 120.570 -0.196 0.000 2.208 97 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 97 I C 2.465 178.540 176.117 -0.070 0.000 1.097 97 I CA 1.156 62.379 61.300 -0.129 0.000 1.363 97 I CB -1.466 36.450 38.000 -0.140 0.000 1.051 97 I HN 0.054 nan 8.210 nan 0.000 0.413 98 A N 1.045 123.720 122.820 -0.242 0.000 1.883 98 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 98 A C 2.492 180.114 177.584 0.063 0.000 1.186 98 A CA 1.596 53.645 52.037 0.019 0.000 0.624 98 A CB -0.610 18.373 19.000 -0.027 0.000 0.822 98 A HN 0.350 nan 8.150 nan 0.000 0.444 99 R N -0.644 119.851 120.500 -0.009 0.000 2.073 99 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 99 R C 2.492 178.800 176.300 0.015 0.000 1.134 99 R CA 1.742 57.843 56.100 0.002 0.000 0.952 99 R CB -0.417 29.868 30.300 -0.025 0.000 0.850 99 R HN 0.714 nan 8.270 nan 0.000 0.433 100 Q N -0.305 119.506 119.800 0.019 0.000 2.135 100 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 100 Q C 1.982 178.040 176.000 0.097 0.000 0.981 100 Q CA 1.921 57.743 55.803 0.030 0.000 0.856 100 Q CB -0.167 28.599 28.738 0.048 0.000 0.902 100 Q HN 0.324 nan 8.270 nan 0.000 0.425 101 T N 1.003 115.671 114.554 0.191 0.000 2.788 101 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 101 T C 1.614 176.463 174.700 0.248 0.000 1.044 101 T CA 0.952 63.243 62.100 0.319 0.000 1.139 101 T CB -0.051 69.003 68.868 0.311 0.000 0.867 101 T HN 0.204 nan 8.240 nan 0.000 0.454 102 M N 1.865 121.540 119.600 0.125 0.000 2.539 102 M HA 0.017 4.497 4.480 -0.001 0.000 0.261 102 M C 1.400 177.689 176.300 -0.018 0.000 1.069 102 M CA 0.674 56.012 55.300 0.063 0.000 1.081 102 M CB -1.207 31.417 32.600 0.040 0.000 1.412 102 M HN 0.182 nan 8.290 nan 0.000 0.482 103 N N 0.251 118.878 118.700 -0.123 0.000 2.512 103 N HA 0.008 4.748 4.740 -0.001 0.000 0.183 103 N C -0.287 174.975 175.510 -0.413 0.000 1.073 103 N CA 0.507 53.372 53.050 -0.309 0.000 0.911 103 N CB 0.018 38.226 38.487 -0.464 0.000 0.964 103 N HN 0.236 nan 8.380 nan 0.000 0.447 104 F N 0.513 120.446 119.950 -0.028 0.000 2.443 104 F HA 0.187 4.713 4.527 -0.001 0.000 0.335 104 F C 1.133 176.882 175.800 -0.085 0.000 1.104 104 F CA -1.413 56.556 58.000 -0.051 0.000 1.013 104 F CB 1.281 40.245 39.000 -0.060 0.000 1.136 104 F HN -0.110 nan 8.300 nan 0.000 0.470 105 D N -0.681 119.779 120.400 0.100 0.000 2.339 105 D HA 0.006 4.646 4.640 -0.001 0.000 0.217 105 D C -0.220 176.033 176.300 -0.079 0.000 1.050 105 D CA 0.347 54.349 54.000 0.002 0.000 0.856 105 D CB -0.031 40.776 40.800 0.012 0.000 0.922 105 D HN 0.273 nan 8.370 nan 0.000 0.518 106 N N 0.752 119.401 118.700 -0.085 0.000 2.571 106 N HA 0.187 4.927 4.740 -0.001 0.000 0.286 106 N C -1.718 173.651 175.510 -0.236 0.000 1.138 106 N CA -0.385 52.548 53.050 -0.195 0.000 0.859 106 N CB 1.147 39.546 38.487 -0.147 0.000 1.414 106 N HN -0.110 nan 8.380 nan 0.000 0.529 107 I N 1.968 122.327 120.570 -0.351 0.000 2.474 107 I HA 0.411 4.580 4.170 -0.001 0.000 0.294 107 I C 0.299 176.333 176.117 -0.138 0.000 1.005 107 I CA -0.437 60.698 61.300 -0.274 0.000 1.113 107 I CB 1.651 39.454 38.000 -0.328 0.000 1.289 107 I HN 0.261 nan 8.210 nan 0.000 0.436 108 T N 6.899 121.395 114.554 -0.095 0.000 2.812 108 T HA 0.625 4.974 4.350 -0.001 0.000 0.282 108 T C -0.161 174.533 174.700 -0.010 0.000 0.990 108 T CA -0.395 61.672 62.100 -0.056 0.000 0.960 108 T CB 1.379 70.169 68.868 -0.130 0.000 0.948 108 T HN 0.264 nan 8.240 nan 0.000 0.438 109 L N 4.097 125.342 121.223 0.037 0.000 2.295 109 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 109 L C -0.518 176.383 176.870 0.052 0.000 1.018 109 L CA -0.953 53.921 54.840 0.058 0.000 0.841 109 L CB 1.178 43.283 42.059 0.078 0.000 1.218 109 L HN 0.404 nan 8.230 nan 0.000 0.424 110 L N 4.118 125.392 121.223 0.086 0.000 2.319 110 L HA 0.343 4.683 4.340 -0.001 0.000 0.280 110 L C -0.447 176.578 176.870 0.258 0.000 1.099 110 L CA 0.210 55.115 54.840 0.110 0.000 0.828 110 L CB 0.676 42.760 42.059 0.043 0.000 1.150 110 L HN 0.601 nan 8.230 nan 0.000 0.442 111 C N 5.102 124.523 119.300 0.201 0.000 2.255 111 C HA 0.697 5.157 4.460 -0.001 0.000 0.326 111 C C 1.029 176.189 174.990 0.285 0.000 1.258 111 C CA -0.848 58.311 59.018 0.234 0.000 1.676 111 C CB -0.192 27.675 27.740 0.211 0.000 2.314 111 C HN 1.033 nan 8.230 nan 0.000 0.509 112 G N 3.351 112.389 108.800 0.397 0.000 2.503 112 G HA2 0.546 4.506 3.960 -0.001 0.000 0.257 112 G HA3 0.546 4.506 3.960 -0.001 0.000 0.257 112 G C -0.151 174.887 174.900 0.230 0.000 1.214 112 G CA -0.140 45.198 45.100 0.397 0.000 0.839 112 G HN 0.685 nan 8.290 nan 0.000 0.559 113 R N 0.015 120.641 120.500 0.210 0.000 2.947 113 R HA 0.591 4.931 4.340 -0.001 0.000 0.253 113 R C 0.181 176.587 176.300 0.178 0.000 1.208 113 R CA -0.723 55.421 56.100 0.074 0.000 1.012 113 R CB 0.523 30.749 30.300 -0.123 0.000 1.267 113 R HN 0.514 nan 8.270 nan 0.000 0.473 114 F N 0.374 120.396 119.950 0.120 0.000 2.169 114 F HA -0.370 4.156 4.527 -0.001 0.000 0.314 114 F C 1.666 177.515 175.800 0.081 0.000 0.318 114 F CA 1.272 59.325 58.000 0.087 0.000 0.904 114 F CB -0.805 38.233 39.000 0.064 0.000 4.078 114 F HN 0.516 nan 8.300 nan 0.000 0.173 115 E N 2.265 122.648 120.200 0.306 0.000 2.489 115 E HA 0.373 4.722 4.350 -0.001 0.000 0.193 115 E C 1.044 177.751 176.600 0.178 0.000 1.057 115 E CA 0.957 57.467 56.400 0.183 0.000 0.866 115 E CB 0.028 29.807 29.700 0.131 0.000 0.916 115 E HN 0.797 nan 8.360 nan 0.000 0.500 116 G N 1.470 110.406 108.800 0.226 0.000 2.297 116 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.209 116 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.209 116 G C -0.758 174.260 174.900 0.197 0.000 1.267 116 G CA -0.391 44.859 45.100 0.249 0.000 1.127 116 G HN 0.192 nan 8.290 nan 0.000 0.498 117 I N -2.113 118.542 120.570 0.141 0.000 2.892 117 I HA 0.699 4.868 4.170 -0.001 0.000 0.306 117 I C -0.573 175.548 176.117 0.006 0.000 1.078 117 I CA -1.000 60.307 61.300 0.011 0.000 1.032 117 I CB 2.311 40.201 38.000 -0.184 0.000 1.229 117 I HN 0.560 nan 8.210 nan 0.000 0.435 118 D N 3.298 123.692 120.400 -0.010 0.000 2.450 118 D HA -0.080 4.559 4.640 -0.001 0.000 0.247 118 D C 0.748 177.051 176.300 0.005 0.000 1.162 118 D CA 0.532 54.538 54.000 0.009 0.000 0.879 118 D CB 1.419 42.223 40.800 0.007 0.000 1.163 118 D HN 0.789 nan 8.370 nan 0.000 0.472 119 E N 3.807 124.026 120.200 0.032 0.000 2.265 119 E HA -0.169 4.181 4.350 -0.001 0.000 0.196 119 E C 1.760 178.382 176.600 0.037 0.000 0.996 119 E CA 1.099 57.522 56.400 0.038 0.000 0.832 119 E CB 0.150 29.883 29.700 0.054 0.000 0.756 119 E HN 0.465 nan 8.360 nan 0.000 0.491 120 R N -0.588 119.932 120.500 0.033 0.000 2.152 120 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 120 R C 2.196 178.532 176.300 0.059 0.000 1.117 120 R CA 1.226 57.347 56.100 0.035 0.000 0.981 120 R CB -0.229 30.075 30.300 0.007 0.000 0.870 120 R HN 0.120 nan 8.270 nan 0.000 0.451 121 V N 0.194 120.142 119.914 0.056 0.000 2.358 121 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 121 V C 2.282 178.473 176.094 0.162 0.000 1.047 121 V CA 1.495 63.880 62.300 0.141 0.000 1.035 121 V CB -0.305 31.551 31.823 0.055 0.000 0.658 121 V HN 0.110 nan 8.190 nan 0.000 0.452 122 V N 0.450 120.393 119.914 0.047 0.000 2.287 122 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 122 V C 2.270 178.413 176.094 0.082 0.000 1.053 122 V CA 2.342 64.674 62.300 0.054 0.000 1.027 122 V CB -0.658 31.201 31.823 0.060 0.000 0.646 122 V HN 0.570 nan 8.190 nan 0.000 0.447 123 D N -0.893 119.549 120.400 0.070 0.000 2.137 123 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 123 D C 1.901 178.209 176.300 0.014 0.000 0.970 123 D CA 1.011 55.036 54.000 0.043 0.000 0.837 123 D CB -0.309 40.516 40.800 0.041 0.000 0.981 123 D HN 0.423 nan 8.370 nan 0.000 0.475 124 F N 0.739 120.614 119.950 -0.125 0.000 2.095 124 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 124 F C 1.698 177.319 175.800 -0.299 0.000 1.104 124 F CA 1.453 59.289 58.000 -0.272 0.000 1.232 124 F CB -0.276 38.444 39.000 -0.467 0.000 0.987 124 F HN -0.077 nan 8.300 nan 0.000 0.475 125 Y N 0.197 120.493 120.300 -0.007 0.000 2.466 125 Y HA 0.196 4.746 4.550 -0.000 0.000 0.272 125 Y C 0.697 176.531 175.900 -0.110 0.000 1.169 125 Y CA -0.077 57.966 58.100 -0.095 0.000 1.285 125 Y CB -0.533 37.936 38.460 0.015 0.000 1.078 125 Y HN -0.034 nan 8.280 nan 0.000 0.523 126 K N 0.522 120.938 120.400 0.028 0.000 3.148 126 K HA -0.207 4.113 4.320 -0.001 0.000 0.267 126 K C -0.771 175.857 176.600 0.046 0.000 0.996 126 K CA 0.157 56.453 56.287 0.014 0.000 0.737 126 K CB -2.076 30.405 32.500 -0.033 0.000 1.308 126 K HN 0.315 nan 8.250 nan 0.000 0.470 127 L N 0.984 122.256 121.223 0.082 0.000 2.490 127 L HA 0.010 4.350 4.340 -0.001 0.000 0.274 127 L C 1.079 178.006 176.870 0.095 0.000 1.201 127 L CA 0.097 54.989 54.840 0.086 0.000 0.869 127 L CB 0.384 42.507 42.059 0.106 0.000 1.123 127 L HN 0.306 nan 8.230 nan 0.000 0.484 128 Q N 3.413 123.256 119.800 0.071 0.000 2.314 128 Q HA 0.145 4.485 4.340 -0.001 0.000 0.257 128 Q C -0.718 175.342 176.000 0.099 0.000 0.975 128 Q CA -0.336 55.507 55.803 0.068 0.000 0.933 128 Q CB 0.719 29.476 28.738 0.033 0.000 1.195 128 Q HN 0.489 nan 8.270 nan 0.000 0.426 129 E N 2.547 122.805 120.200 0.097 0.000 2.289 129 E HA 0.280 4.630 4.350 -0.001 0.000 0.278 129 E C -1.076 175.527 176.600 0.004 0.000 1.032 129 E CA -0.401 56.030 56.400 0.052 0.000 0.854 129 E CB 1.540 31.271 29.700 0.053 0.000 1.046 129 E HN 0.361 nan 8.360 nan 0.000 0.409 130 V N 2.342 122.225 119.914 -0.051 0.000 2.588 130 V HA 0.268 4.387 4.120 -0.001 0.000 0.304 130 V C -0.364 175.676 176.094 -0.091 0.000 1.042 130 V CA -0.670 61.615 62.300 -0.025 0.000 0.877 130 V CB 2.023 33.848 31.823 0.004 0.000 0.996 130 V HN 0.608 nan 8.190 nan 0.000 0.425 131 S N 3.943 119.612 115.700 -0.052 0.000 2.454 131 S HA 0.517 4.986 4.470 -0.001 0.000 0.306 131 S C 0.751 175.324 174.600 -0.045 0.000 1.100 131 S CA -0.712 57.428 58.200 -0.099 0.000 1.087 131 S CB 1.186 64.312 63.200 -0.122 0.000 1.019 131 S HN 0.722 nan 8.310 nan 0.000 0.480 132 I N 2.379 122.899 120.570 -0.084 0.000 3.428 132 I HA 0.551 4.720 4.170 -0.001 0.000 0.286 132 I C 0.814 176.881 176.117 -0.084 0.000 1.287 132 I CA 0.001 61.313 61.300 0.019 0.000 1.396 132 I CB -0.431 37.599 38.000 0.051 0.000 1.062 132 I HN 0.678 nan 8.210 nan 0.000 0.471 133 G N 0.960 109.509 108.800 -0.419 0.000 2.316 133 G HA2 0.056 4.015 3.960 -0.001 0.000 0.296 133 G HA3 0.056 4.015 3.960 -0.001 0.000 0.296 133 G C -1.932 172.431 174.900 -0.896 0.000 1.399 133 G CA -0.465 44.208 45.100 -0.711 0.000 0.833 133 G HN 0.087 nan 8.290 nan 0.000 0.565 134 D N 0.222 120.283 120.400 -0.566 0.000 2.713 134 D HA 0.507 5.147 4.640 -0.001 0.000 0.229 134 D C -0.611 175.595 176.300 -0.156 0.000 1.136 134 D CA -0.049 53.779 54.000 -0.287 0.000 1.010 134 D CB -0.725 40.018 40.800 -0.095 0.000 1.084 134 D HN 0.486 nan 8.370 nan 0.000 0.495 135 Y N -1.309 118.985 120.300 -0.009 0.000 2.552 135 Y HA 0.500 5.049 4.550 -0.001 0.000 0.337 135 Y C -1.060 174.830 175.900 -0.016 0.000 1.094 135 Y CA -1.639 56.454 58.100 -0.012 0.000 1.028 135 Y CB 0.660 39.112 38.460 -0.013 0.000 1.321 135 Y HN -0.218 nan 8.280 nan 0.000 0.456 136 V N 4.310 124.320 119.914 0.160 0.000 2.385 136 V HA 0.365 4.484 4.120 -0.001 0.000 0.269 136 V C 0.128 176.282 176.094 0.099 0.000 1.043 136 V CA -0.492 61.863 62.300 0.090 0.000 0.906 136 V CB 0.539 32.393 31.823 0.052 0.000 0.995 136 V HN 0.695 nan 8.190 nan 0.000 0.467 137 L N 3.088 124.364 121.223 0.088 0.000 2.400 137 L HA 0.398 4.737 4.340 -0.001 0.000 0.264 137 L C 1.517 178.400 176.870 0.022 0.000 1.061 137 L CA -0.327 54.548 54.840 0.057 0.000 0.799 137 L CB 1.445 43.546 42.059 0.069 0.000 1.240 137 L HN 0.570 nan 8.230 nan 0.000 0.461 138 S N -0.258 115.439 115.700 -0.005 0.000 2.447 138 S HA 0.111 4.581 4.470 -0.001 0.000 0.233 138 S C 0.443 175.036 174.600 -0.011 0.000 1.006 138 S CA 0.834 59.021 58.200 -0.022 0.000 0.957 138 S CB 0.018 63.180 63.200 -0.063 0.000 0.773 138 S HN 0.862 nan 8.310 nan 0.000 0.507 139 G N -1.057 107.749 108.800 0.009 0.000 2.441 139 G HA2 0.458 4.417 3.960 -0.001 0.000 0.294 139 G HA3 0.458 4.417 3.960 -0.001 0.000 0.294 139 G C 0.259 175.191 174.900 0.054 0.000 1.393 139 G CA -0.146 44.983 45.100 0.048 0.000 0.796 139 G HN 0.050 nan 8.290 nan 0.000 0.494 140 G N -0.869 107.984 108.800 0.088 0.000 2.813 140 G HA2 0.202 4.161 3.960 -0.001 0.000 0.209 140 G HA3 0.202 4.161 3.960 -0.001 0.000 0.209 140 G C 1.083 176.047 174.900 0.106 0.000 1.150 140 G CA 1.233 46.374 45.100 0.068 0.000 0.785 140 G HN 0.551 nan 8.290 nan 0.000 0.535 141 E N 0.573 120.867 120.200 0.157 0.000 2.038 141 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 141 E C 2.442 179.106 176.600 0.107 0.000 1.000 141 E CA 0.673 57.215 56.400 0.236 0.000 0.803 141 E CB -0.308 29.518 29.700 0.210 0.000 0.750 141 E HN 0.385 nan 8.360 nan 0.000 0.448 142 L N 0.078 121.305 121.223 0.008 0.000 2.083 142 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 142 L C 2.366 179.229 176.870 -0.012 0.000 1.083 142 L CA 1.056 55.877 54.840 -0.032 0.000 0.752 142 L CB -0.501 41.533 42.059 -0.042 0.000 0.899 142 L HN 0.180 nan 8.230 nan 0.000 0.433 143 A N 0.053 122.872 122.820 -0.000 0.000 1.877 143 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 143 A C 2.546 180.077 177.584 -0.087 0.000 1.186 143 A CA 1.823 53.833 52.037 -0.044 0.000 0.620 143 A CB -0.789 18.175 19.000 -0.061 0.000 0.822 143 A HN 0.409 nan 8.150 nan 0.000 0.443 144 A N -0.533 122.281 122.820 -0.010 0.000 1.908 144 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 144 A C 2.282 179.855 177.584 -0.019 0.000 1.181 144 A CA 2.034 54.073 52.037 0.005 0.000 0.627 144 A CB -0.600 18.480 19.000 0.132 0.000 0.818 144 A HN 0.559 nan 8.150 nan 0.000 0.445 145 M N -0.942 118.684 119.600 0.043 0.000 2.117 145 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 145 M C 2.131 178.376 176.300 -0.093 0.000 1.065 145 M CA 1.455 56.754 55.300 -0.003 0.000 1.114 145 M CB -0.518 32.062 32.600 -0.034 0.000 1.361 145 M HN 0.255 nan 8.290 nan 0.000 0.408 146 V N 0.813 120.669 119.914 -0.096 0.000 2.287 146 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 146 V C 2.194 178.182 176.094 -0.176 0.000 1.053 146 V CA 1.928 64.169 62.300 -0.098 0.000 1.027 146 V CB -0.530 31.259 31.823 -0.057 0.000 0.646 146 V HN 0.428 nan 8.190 nan 0.000 0.447 147 I N -0.669 119.685 120.570 -0.360 0.000 2.252 147 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 147 I C 2.235 178.175 176.117 -0.295 0.000 1.102 147 I CA 1.711 62.679 61.300 -0.554 0.000 1.385 147 I CB -0.260 37.347 38.000 -0.655 0.000 1.064 147 I HN 0.234 nan 8.210 nan 0.000 0.414 148 I N 0.384 120.716 120.570 -0.398 0.000 2.202 148 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 148 I C 2.331 178.126 176.117 -0.537 0.000 1.091 148 I CA 1.394 62.256 61.300 -0.730 0.000 1.368 148 I CB -0.449 37.103 38.000 -0.745 0.000 1.058 148 I HN 0.272 nan 8.210 nan 0.000 0.410 149 D N 0.845 121.051 120.400 -0.324 0.000 2.092 149 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 149 D C 2.074 178.279 176.300 -0.158 0.000 0.994 149 D CA 1.999 55.857 54.000 -0.236 0.000 0.828 149 D CB -0.123 40.600 40.800 -0.128 0.000 0.963 149 D HN 0.173 nan 8.370 nan 0.000 0.450 150 T N -0.508 114.016 114.554 -0.049 0.000 2.665 150 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 150 T C 2.315 177.040 174.700 0.042 0.000 1.035 150 T CA 1.557 63.695 62.100 0.063 0.000 1.151 150 T CB -0.771 68.274 68.868 0.294 0.000 0.862 150 T HN 0.277 nan 8.240 nan 0.000 0.438 151 C N 0.826 120.158 119.300 0.053 0.000 2.453 151 C HA 0.038 4.497 4.460 -0.001 0.000 0.277 151 C C 2.902 177.891 174.990 -0.002 0.000 1.262 151 C CA 0.032 59.111 59.018 0.103 0.000 1.718 151 C CB -1.126 26.797 27.740 0.305 0.000 2.031 151 C HN 0.360 nan 8.230 nan 0.000 0.480 152 V N 0.896 120.692 119.914 -0.197 0.000 2.490 152 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 152 V C 2.510 178.474 176.094 -0.218 0.000 1.061 152 V CA 1.640 63.731 62.300 -0.350 0.000 1.064 152 V CB -0.710 30.525 31.823 -0.981 0.000 0.670 152 V HN 0.497 nan 8.190 nan 0.000 0.461 153 R N -0.590 119.813 120.500 -0.161 0.000 2.200 153 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 153 R C 1.937 178.212 176.300 -0.042 0.000 1.127 153 R CA 1.331 57.380 56.100 -0.085 0.000 0.989 153 R CB -0.236 30.026 30.300 -0.063 0.000 0.869 153 R HN 0.472 nan 8.270 nan 0.000 0.459 154 M N 0.016 119.599 119.600 -0.027 0.000 2.428 154 M HA 0.082 4.562 4.480 -0.001 0.000 0.239 154 M C -0.147 176.159 176.300 0.011 0.000 1.121 154 M CA -0.024 55.275 55.300 -0.002 0.000 1.019 154 M CB 1.093 33.700 32.600 0.011 0.000 1.485 154 M HN -0.181 nan 8.290 nan 0.000 0.484 155 V N 2.938 122.858 119.914 0.009 0.000 2.521 155 V HA 0.097 4.216 4.120 -0.001 0.000 0.286 155 V C -2.040 174.079 176.094 0.040 0.000 1.034 155 V CA -1.230 61.093 62.300 0.038 0.000 1.045 155 V CB 0.040 31.900 31.823 0.061 0.000 0.974 155 V HN 0.100 nan 8.190 nan 0.000 0.480 156 P HA 0.196 nan 4.420 nan 0.000 0.261 156 P C 0.929 178.260 177.300 0.052 0.000 1.183 156 P CA 1.419 64.543 63.100 0.040 0.000 0.761 156 P CB 0.462 32.184 31.700 0.036 0.000 0.785 157 G N 1.470 110.297 108.800 0.045 0.000 2.213 157 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.236 157 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.236 157 G C 0.952 175.888 174.900 0.061 0.000 0.991 157 G CA 0.186 45.318 45.100 0.053 0.000 0.629 157 G HN 0.390 nan 8.290 nan 0.000 0.517 158 V N 1.036 120.986 119.914 0.060 0.000 2.283 158 V HA 0.164 4.283 4.120 -0.001 0.000 0.243 158 V C 1.832 177.950 176.094 0.040 0.000 1.039 158 V CA 1.767 64.105 62.300 0.062 0.000 1.016 158 V CB -0.278 31.564 31.823 0.032 0.000 0.650 158 V HN 0.407 nan 8.190 nan 0.000 0.449 176 Y N 1.086 121.377 120.300 -0.015 0.000 2.403 176 Y HA 0.764 5.313 4.550 -0.001 0.000 0.323 176 Y C -2.218 173.698 175.900 0.027 0.000 1.226 176 Y CA -2.690 55.401 58.100 -0.014 0.000 1.235 176 Y CB 0.444 38.911 38.460 0.011 0.000 1.248 176 Y HN 0.034 nan 8.280 nan 0.000 0.489 177 P HA 0.135 nan 4.420 nan 0.000 0.271 177 P C -1.336 176.147 177.300 0.304 0.000 1.218 177 P CA -0.147 63.065 63.100 0.185 0.000 0.780 177 P CB 1.167 33.005 31.700 0.230 0.000 0.901 178 Q N 0.795 120.558 119.800 -0.062 0.000 2.416 178 Q HA 0.601 4.940 4.340 -0.001 0.000 0.279 178 Q C -1.188 174.551 176.000 -0.436 0.000 1.101 178 Q CA -0.611 55.197 55.803 0.007 0.000 0.830 178 Q CB 2.113 30.886 28.738 0.058 0.000 1.402 178 Q HN 0.431 nan 8.270 nan 0.000 0.445 179 Y N -0.923 119.420 120.300 0.072 0.000 2.571 179 Y HA 0.597 5.147 4.550 -0.001 0.000 0.341 179 Y C -0.095 175.803 175.900 -0.002 0.000 1.076 179 Y CA -0.664 57.447 58.100 0.017 0.000 1.029 179 Y CB 2.632 41.093 38.460 0.003 0.000 1.308 179 Y HN 0.630 nan 8.280 nan 0.000 0.461 180 T N 0.769 115.397 114.554 0.124 0.000 2.754 180 T HA 0.475 4.824 4.350 -0.001 0.000 0.296 180 T C -1.226 173.499 174.700 0.042 0.000 1.205 180 T CA -1.120 61.016 62.100 0.061 0.000 1.009 180 T CB 0.988 69.867 68.868 0.017 0.000 1.368 180 T HN 0.669 nan 8.240 nan 0.000 0.509 181 R N 1.634 122.148 120.500 0.023 0.000 2.758 181 R HA 0.295 4.634 4.340 -0.001 0.000 0.263 181 R C -2.188 174.116 176.300 0.006 0.000 1.010 181 R CA -0.915 55.198 56.100 0.021 0.000 1.114 181 R CB -1.023 29.287 30.300 0.017 0.000 0.985 181 R HN 0.478 nan 8.270 nan 0.000 0.439 182 P HA 0.186 nan 4.420 nan 0.000 0.281 182 P C -0.018 177.330 177.300 0.079 0.000 1.264 182 P CA -0.508 62.630 63.100 0.063 0.000 0.824 182 P CB 0.970 32.727 31.700 0.095 0.000 1.092 183 A N 0.730 123.584 122.820 0.057 0.000 1.972 183 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 183 A C 1.291 178.913 177.584 0.063 0.000 1.169 183 A CA 1.422 53.482 52.037 0.038 0.000 0.635 183 A CB -0.609 18.397 19.000 0.010 0.000 0.810 183 A HN 0.560 nan 8.150 nan 0.000 0.446 184 S N -2.193 113.565 115.700 0.096 0.000 2.557 184 S HA 0.521 4.991 4.470 -0.001 0.000 0.291 184 S C -1.745 172.982 174.600 0.212 0.000 1.116 184 S CA -0.485 57.788 58.200 0.121 0.000 0.992 184 S CB 1.027 64.263 63.200 0.060 0.000 1.028 184 S HN 0.536 nan 8.310 nan 0.000 0.484 185 W N 5.487 126.800 121.300 0.022 0.000 2.968 185 W HA 0.469 5.128 4.660 -0.001 0.000 0.337 185 W C -0.324 176.210 176.519 0.025 0.000 1.060 185 W CA -0.760 56.601 57.345 0.025 0.000 1.240 185 W CB 0.586 30.068 29.460 0.037 0.000 1.370 185 W HN 0.844 nan 8.180 nan 0.000 0.459 186 K N 4.770 124.818 120.400 -0.587 0.000 3.012 186 K HA -0.208 4.111 4.320 -0.001 0.000 0.259 186 K C 1.003 177.430 176.600 -0.289 0.000 0.989 186 K CA 1.411 57.351 56.287 -0.579 0.000 0.728 186 K CB -1.517 30.369 32.500 -1.023 0.000 1.260 186 K HN 1.461 nan 8.250 nan 0.000 0.480 187 G N -0.379 108.335 108.800 -0.142 0.000 2.162 187 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 187 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 187 G C 0.053 174.939 174.900 -0.024 0.000 0.976 187 G CA 0.649 45.707 45.100 -0.069 0.000 0.655 187 G HN 0.333 nan 8.290 nan 0.000 0.533 188 M N 0.280 119.888 119.600 0.013 0.000 2.205 188 M HA 0.585 5.065 4.480 -0.001 0.000 0.344 188 M C -0.186 176.190 176.300 0.127 0.000 1.085 188 M CA -0.567 54.788 55.300 0.093 0.000 1.001 188 M CB 1.791 34.497 32.600 0.177 0.000 1.626 188 M HN 0.124 nan 8.290 nan 0.000 0.442 189 E N 1.934 122.175 120.200 0.069 0.000 2.191 189 E HA 0.435 4.785 4.350 -0.001 0.000 0.274 189 E C -1.138 175.429 176.600 -0.054 0.000 0.948 189 E CA -0.509 55.901 56.400 0.017 0.000 0.802 189 E CB 1.725 31.414 29.700 -0.017 0.000 1.137 189 E HN 0.411 nan 8.360 nan 0.000 0.397 190 V N 5.883 125.727 119.914 -0.117 0.000 2.655 190 V HA 0.117 4.237 4.120 -0.001 0.000 0.300 190 V C -1.970 173.869 176.094 -0.424 0.000 1.044 190 V CA -1.216 60.867 62.300 -0.361 0.000 1.095 190 V CB 0.511 32.173 31.823 -0.268 0.000 0.952 190 V HN 0.761 nan 8.190 nan 0.000 0.485 191 P HA -0.030 nan 4.420 nan 0.000 0.258 191 P C 0.805 177.809 177.300 -0.493 0.000 1.172 191 P CA 0.441 63.215 63.100 -0.544 0.000 0.762 191 P CB 0.412 31.601 31.700 -0.852 0.000 0.764 192 E N 3.157 123.163 120.200 -0.323 0.000 2.160 192 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 192 E C 1.619 178.061 176.600 -0.263 0.000 0.991 192 E CA 0.763 57.019 56.400 -0.240 0.000 0.810 192 E CB -0.103 29.505 29.700 -0.153 0.000 0.742 192 E HN 0.214 nan 8.360 nan 0.000 0.466 193 V N 0.918 120.626 119.914 -0.344 0.000 2.469 193 V HA -0.241 3.879 4.120 -0.001 0.000 0.251 193 V C 1.980 177.892 176.094 -0.303 0.000 1.064 193 V CA 1.574 63.690 62.300 -0.306 0.000 1.066 193 V CB -0.266 31.346 31.823 -0.352 0.000 0.667 193 V HN 0.353 nan 8.190 nan 0.000 0.461 194 L N -0.739 120.237 121.223 -0.410 0.000 2.362 194 L HA -0.063 4.277 4.340 -0.001 0.000 0.219 194 L C 1.900 178.665 176.870 -0.174 0.000 1.134 194 L CA 1.035 55.694 54.840 -0.301 0.000 0.807 194 L CB -0.348 41.498 42.059 -0.355 0.000 0.927 194 L HN 0.341 nan 8.230 nan 0.000 0.447 195 L N -1.066 120.058 121.223 -0.165 0.000 2.640 195 L HA 0.062 4.402 4.340 -0.001 0.000 0.230 195 L C 2.200 179.023 176.870 -0.078 0.000 1.123 195 L CA 0.331 55.108 54.840 -0.105 0.000 0.900 195 L CB -0.252 41.746 42.059 -0.102 0.000 1.146 195 L HN 0.250 nan 8.230 nan 0.000 0.484 196 T N -3.951 110.552 114.554 -0.085 0.000 3.067 196 T HA 0.097 4.447 4.350 -0.001 0.000 0.257 196 T C 1.624 176.303 174.700 -0.034 0.000 1.105 196 T CA 0.606 62.672 62.100 -0.058 0.000 1.104 196 T CB 0.247 69.077 68.868 -0.063 0.000 0.925 196 T HN 0.383 nan 8.240 nan 0.000 0.498 197 G N 2.016 110.798 108.800 -0.029 0.000 2.187 197 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.261 197 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.261 197 G C 0.052 174.965 174.900 0.021 0.000 1.000 197 G CA 0.181 45.281 45.100 -0.000 0.000 0.718 197 G HN 0.744 nan 8.290 nan 0.000 0.519 198 N N 0.442 119.145 118.700 0.006 0.000 2.521 198 N HA 0.164 4.903 4.740 -0.001 0.000 0.236 198 N C 1.253 176.786 175.510 0.040 0.000 1.067 198 N CA -0.161 52.901 53.050 0.020 0.000 0.939 198 N CB -0.028 38.455 38.487 -0.008 0.000 1.201 198 N HN 0.438 nan 8.380 nan 0.000 0.511 199 H N 2.902 121.963 119.070 -0.015 0.000 2.353 199 H HA -0.098 4.458 4.556 -0.001 0.000 0.300 199 H C 1.431 176.757 175.328 -0.003 0.000 1.090 199 H CA 1.969 58.011 56.048 -0.010 0.000 1.327 199 H CB 0.292 30.051 29.762 -0.004 0.000 1.383 199 H HN 0.675 nan 8.280 nan 0.000 0.508 200 G N 0.689 109.485 108.800 -0.008 0.000 2.418 200 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 200 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 200 G C 1.641 176.509 174.900 -0.055 0.000 1.158 200 G CA 0.512 45.586 45.100 -0.043 0.000 0.771 200 G HN 0.375 nan 8.290 nan 0.000 0.545 201 E N 0.292 120.474 120.200 -0.029 0.000 2.152 201 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 201 E C 2.598 179.199 176.600 0.002 0.000 0.983 201 E CA 0.266 56.663 56.400 -0.006 0.000 0.818 201 E CB -0.101 29.595 29.700 -0.007 0.000 0.758 201 E HN 0.516 nan 8.360 nan 0.000 0.467 202 I N 1.388 121.924 120.570 -0.057 0.000 2.252 202 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 202 I C 2.823 178.903 176.117 -0.061 0.000 1.102 202 I CA 1.668 62.931 61.300 -0.062 0.000 1.385 202 I CB -0.413 37.519 38.000 -0.112 0.000 1.064 202 I HN 0.105 nan 8.210 nan 0.000 0.414 203 E N 1.416 121.511 120.200 -0.175 0.000 2.051 203 E HA -0.301 4.048 4.350 -0.001 0.000 0.192 203 E C 2.150 178.706 176.600 -0.073 0.000 0.991 203 E CA 1.707 58.001 56.400 -0.177 0.000 0.799 203 E CB -0.617 28.929 29.700 -0.256 0.000 0.748 203 E HN 0.512 nan 8.360 nan 0.000 0.449 204 K N -1.332 119.049 120.400 -0.032 0.000 2.032 204 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 204 K C 2.107 178.728 176.600 0.034 0.000 1.048 204 K CA 1.761 58.049 56.287 0.002 0.000 0.927 204 K CB -0.439 32.072 32.500 0.018 0.000 0.712 204 K HN 0.584 nan 8.250 nan 0.000 0.441 205 W N 1.500 122.743 121.300 -0.096 0.000 2.358 205 W HA -0.133 4.527 4.660 -0.001 0.000 0.303 205 W C 1.975 178.442 176.519 -0.088 0.000 1.208 205 W CA 1.668 58.965 57.345 -0.080 0.000 1.274 205 W CB 0.005 29.414 29.460 -0.084 0.000 1.138 205 W HN 0.004 nan 8.180 nan 0.000 0.515 206 R N -0.318 120.217 120.500 0.058 0.000 2.096 206 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 206 R C 2.681 178.888 176.300 -0.156 0.000 1.127 206 R CA 2.259 58.249 56.100 -0.184 0.000 0.968 206 R CB -0.694 29.312 30.300 -0.490 0.000 0.861 206 R HN 0.178 nan 8.270 nan 0.000 0.440 207 R N 1.230 121.667 120.500 -0.105 0.000 2.066 207 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 207 R C 1.736 177.971 176.300 -0.109 0.000 1.131 207 R CA 1.736 57.798 56.100 -0.063 0.000 0.955 207 R CB -1.467 28.808 30.300 -0.042 0.000 0.851 207 R HN 0.250 nan 8.270 nan 0.000 0.432 208 N N 0.400 118.997 118.700 -0.172 0.000 2.309 208 N HA -0.002 4.738 4.740 -0.001 0.000 0.182 208 N C 1.837 177.174 175.510 -0.288 0.000 1.018 208 N CA 1.431 54.360 53.050 -0.201 0.000 0.876 208 N CB -0.081 38.292 38.487 -0.191 0.000 0.972 208 N HN 0.581 nan 8.380 nan 0.000 0.434 209 A N -0.389 122.157 122.820 -0.457 0.000 2.072 209 A HA 0.048 4.368 4.320 -0.001 0.000 0.216 209 A C 2.370 179.831 177.584 -0.206 0.000 1.156 209 A CA 0.914 52.666 52.037 -0.474 0.000 0.701 209 A CB -0.323 18.132 19.000 -0.908 0.000 0.816 209 A HN 0.222 nan 8.150 nan 0.000 0.458 210 S N -1.396 114.231 115.700 -0.121 0.000 2.436 210 S HA 0.262 4.731 4.470 -0.001 0.000 0.228 210 S C 0.985 175.557 174.600 -0.046 0.000 1.014 210 S CA 0.925 59.106 58.200 -0.031 0.000 0.950 210 S CB -0.719 62.502 63.200 0.034 0.000 0.784 210 S HN 0.744 nan 8.310 nan 0.000 0.504 211 L N 0.000 121.183 121.223 -0.066 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 211 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 211 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502