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 2f1f_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARRILSVLLE NESGALSRVI GLFSQRGYNI ESLTVAPTDD PTLSRMTIQT DATA SEQUENCE VGDEKVLEQI EKQLHKLVDV LRVSELGQGA HVEREIMLVK IQASGYGRDE DATA SEQUENCE VKRNTEIFRG QIIDVTPSLY TVQLAGTSGK LDAFLASIRD VAKIVEVARS DATA SEQUENCE GVVGLSRG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 R N 1.464 121.990 120.500 0.043 0.000 2.316 2 R HA 0.404 4.745 4.340 0.002 0.000 0.314 2 R C -0.973 175.360 176.300 0.056 0.000 1.069 2 R CA 0.077 56.206 56.100 0.048 0.000 0.959 2 R CB -0.028 30.297 30.300 0.041 0.000 0.987 2 R HN 0.526 nan 8.270 nan 0.000 0.446 3 R N 4.371 124.916 120.500 0.075 0.000 2.750 3 R HA 0.520 4.861 4.340 0.002 0.000 0.281 3 R C -0.337 175.992 176.300 0.049 0.000 0.972 3 R CA -0.904 55.236 56.100 0.066 0.000 0.912 3 R CB 1.947 32.310 30.300 0.105 0.000 1.187 3 R HN 0.539 nan 8.270 nan 0.000 0.464 4 I N 4.035 124.611 120.570 0.011 0.000 2.439 4 I HA 0.352 4.523 4.170 0.002 0.000 0.285 4 I C -0.441 175.670 176.117 -0.011 0.000 1.021 4 I CA -0.544 60.750 61.300 -0.010 0.000 1.091 4 I CB 1.611 39.586 38.000 -0.041 0.000 1.242 4 I HN 0.222 nan 8.210 nan 0.000 0.439 5 L N 4.833 126.059 121.223 0.006 0.000 2.317 5 L HA 0.501 4.842 4.340 0.002 0.000 0.281 5 L C 0.163 177.028 176.870 -0.009 0.000 1.024 5 L CA -0.442 54.404 54.840 0.009 0.000 0.810 5 L CB 1.914 44.005 42.059 0.054 0.000 1.240 5 L HN 0.494 nan 8.230 nan 0.000 0.427 6 S N 1.932 117.625 115.700 -0.012 0.000 2.475 6 S HA 0.725 5.197 4.470 0.002 0.000 0.298 6 S C -0.697 173.895 174.600 -0.014 0.000 1.119 6 S CA -0.501 57.691 58.200 -0.013 0.000 1.085 6 S CB 1.247 64.441 63.200 -0.010 0.000 1.028 6 S HN 0.303 nan 8.310 nan 0.000 0.489 7 V N 5.479 125.385 119.914 -0.015 0.000 2.577 7 V HA 0.505 4.627 4.120 0.002 0.000 0.303 7 V C -0.693 175.394 176.094 -0.012 0.000 1.042 7 V CA -0.854 61.435 62.300 -0.019 0.000 0.872 7 V CB 1.579 33.394 31.823 -0.014 0.000 0.998 7 V HN 0.805 nan 8.190 nan 0.000 0.423 8 L N 7.145 128.362 121.223 -0.010 0.000 2.275 8 L HA 0.794 5.135 4.340 0.002 0.000 0.288 8 L C -0.568 176.300 176.870 -0.004 0.000 1.046 8 L CA 0.206 55.044 54.840 -0.003 0.000 0.805 8 L CB 1.007 43.067 42.059 0.003 0.000 1.193 8 L HN 0.705 nan 8.230 nan 0.000 0.426 9 L N 1.241 122.462 121.223 -0.002 0.000 2.415 9 L HA 0.677 5.018 4.340 0.002 0.000 0.256 9 L C -0.877 175.993 176.870 0.001 0.000 1.010 9 L CA -0.945 53.894 54.840 -0.001 0.000 0.826 9 L CB 1.953 44.011 42.059 -0.001 0.000 1.405 9 L HN 0.492 nan 8.230 nan 0.000 0.410 10 E N 2.230 122.432 120.200 0.002 0.000 2.324 10 E HA 0.084 4.436 4.350 0.002 0.000 0.271 10 E C -0.846 175.755 176.600 0.002 0.000 1.028 10 E CA -0.264 56.138 56.400 0.003 0.000 0.890 10 E CB 0.497 30.199 29.700 0.004 0.000 1.004 10 E HN 0.616 nan 8.360 nan 0.000 0.431 11 N N 3.399 122.100 118.700 0.001 0.000 2.469 11 N HA 0.123 4.864 4.740 0.002 0.000 0.239 11 N C -0.997 174.513 175.510 0.001 0.000 1.053 11 N CA -0.302 52.748 53.050 0.000 0.000 0.937 11 N CB 0.685 39.172 38.487 -0.001 0.000 1.163 11 N HN 0.391 nan 8.380 nan 0.000 0.509 12 E N 0.019 120.220 120.200 0.001 0.000 2.447 12 E HA 0.403 4.754 4.350 0.002 0.000 0.279 12 E C -0.747 175.854 176.600 0.002 0.000 1.053 12 E CA -1.007 55.394 56.400 0.002 0.000 0.840 12 E CB 0.705 30.406 29.700 0.002 0.000 1.409 12 E HN 0.294 nan 8.360 nan 0.000 0.461 13 S N -0.957 114.744 115.700 0.002 0.000 2.232 13 S HA 0.491 4.962 4.470 0.002 0.000 0.240 13 S C 1.384 175.987 174.600 0.005 0.000 1.224 13 S CA 0.719 58.921 58.200 0.004 0.000 1.019 13 S CB -0.199 63.003 63.200 0.005 0.000 1.039 13 S HN 0.996 nan 8.310 nan 0.000 0.439 14 G N 1.072 109.876 108.800 0.007 0.000 3.799 14 G HA2 -0.413 3.549 3.960 0.002 0.000 0.223 14 G HA3 -0.413 3.549 3.960 0.002 0.000 0.223 14 G C 1.506 176.412 174.900 0.010 0.000 1.534 14 G CA 1.431 46.536 45.100 0.008 0.000 1.480 14 G HN 1.310 nan 8.290 nan 0.000 0.698 15 A N -0.241 122.584 122.820 0.008 0.000 1.877 15 A HA 0.236 4.558 4.320 0.002 0.000 0.216 15 A C 2.500 180.091 177.584 0.013 0.000 1.186 15 A CA 2.615 54.658 52.037 0.009 0.000 0.620 15 A CB -0.433 18.571 19.000 0.006 0.000 0.822 15 A HN 1.336 nan 8.150 nan 0.000 0.443 16 L N -0.314 120.915 121.223 0.010 0.000 2.056 16 L HA -0.071 4.270 4.340 0.002 0.000 0.207 16 L C 2.626 179.508 176.870 0.020 0.000 1.078 16 L CA 2.530 57.377 54.840 0.011 0.000 0.749 16 L CB -0.787 41.273 42.059 0.002 0.000 0.901 16 L HN 0.356 nan 8.230 nan 0.000 0.433 17 S N -0.827 114.884 115.700 0.018 0.000 2.368 17 S HA -0.221 4.251 4.470 0.002 0.000 0.225 17 S C 2.232 176.853 174.600 0.035 0.000 1.030 17 S CA 1.379 59.593 58.200 0.024 0.000 0.999 17 S CB -0.222 62.989 63.200 0.017 0.000 0.844 17 S HN 0.488 nan 8.310 nan 0.000 0.459 18 R N -0.047 120.470 120.500 0.029 0.000 2.083 18 R HA -0.059 4.282 4.340 0.002 0.000 0.237 18 R C 2.271 178.600 176.300 0.048 0.000 1.137 18 R CA 1.709 57.827 56.100 0.029 0.000 0.951 18 R CB -0.591 29.719 30.300 0.016 0.000 0.851 18 R HN 0.325 nan 8.270 nan 0.000 0.434 19 V N 1.143 121.095 119.914 0.063 0.000 2.261 19 V HA -0.254 3.867 4.120 0.002 0.000 0.246 19 V C 2.214 178.450 176.094 0.236 0.000 1.047 19 V CA 1.544 63.916 62.300 0.120 0.000 1.015 19 V CB -0.361 31.523 31.823 0.102 0.000 0.642 19 V HN 0.276 nan 8.190 nan 0.000 0.446 20 I N 1.139 121.807 120.570 0.163 0.000 2.361 20 I HA -0.131 4.040 4.170 0.002 0.000 0.251 20 I C 2.663 178.918 176.117 0.230 0.000 1.133 20 I CA 1.785 63.196 61.300 0.185 0.000 1.413 20 I CB -2.058 35.971 38.000 0.048 0.000 1.073 20 I HN 0.385 nan 8.210 nan 0.000 0.424 21 G N 1.259 110.140 108.800 0.135 0.000 2.469 21 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 21 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 21 G C 1.834 176.777 174.900 0.072 0.000 1.136 21 G CA 0.479 45.634 45.100 0.091 0.000 0.759 21 G HN 0.346 nan 8.290 nan 0.000 0.562 22 L N -0.934 120.318 121.223 0.048 0.000 2.083 22 L HA -0.039 4.302 4.340 0.002 0.000 0.209 22 L C 2.693 179.440 176.870 -0.206 0.000 1.083 22 L CA 0.904 55.675 54.840 -0.115 0.000 0.752 22 L CB -0.398 41.519 42.059 -0.237 0.000 0.899 22 L HN 0.197 nan 8.230 nan 0.000 0.433 23 F N -0.170 119.760 119.950 -0.033 0.000 2.128 23 F HA -0.172 4.357 4.527 0.003 0.000 0.295 23 F C 2.928 178.763 175.800 0.058 0.000 1.100 23 F CA 1.342 59.341 58.000 -0.002 0.000 1.260 23 F CB -0.623 38.392 39.000 0.024 0.000 1.009 23 F HN 0.093 nan 8.300 nan 0.000 0.476 24 S N 0.359 116.199 115.700 0.233 0.000 2.406 24 S HA -0.219 4.252 4.470 0.002 0.000 0.228 24 S C 1.850 176.510 174.600 0.100 0.000 1.020 24 S CA 0.921 59.213 58.200 0.153 0.000 0.965 24 S CB -1.005 62.261 63.200 0.111 0.000 0.798 24 S HN 0.640 nan 8.310 nan 0.000 0.488 25 Q N 1.220 121.061 119.800 0.069 0.000 2.291 25 Q HA 0.014 4.355 4.340 0.002 0.000 0.205 25 Q C 1.833 177.856 176.000 0.038 0.000 0.970 25 Q CA 0.918 56.744 55.803 0.038 0.000 0.876 25 Q CB -0.400 28.347 28.738 0.014 0.000 0.935 25 Q HN 0.498 nan 8.270 nan 0.000 0.455 26 R N 0.281 120.812 120.500 0.052 0.000 2.310 26 R HA 0.133 4.475 4.340 0.002 0.000 0.202 26 R C 0.705 177.081 176.300 0.127 0.000 0.933 26 R CA 0.423 56.568 56.100 0.075 0.000 1.054 26 R CB 0.257 30.591 30.300 0.057 0.000 0.985 26 R HN 0.497 nan 8.270 nan 0.000 0.489 27 G N 1.252 110.126 108.800 0.124 0.000 2.305 27 G HA2 -0.343 3.618 3.960 0.002 0.000 0.287 27 G HA3 -0.343 3.618 3.960 0.002 0.000 0.287 27 G C -0.456 174.535 174.900 0.151 0.000 1.036 27 G CA 0.193 45.361 45.100 0.114 0.000 0.887 27 G HN 0.439 nan 8.290 nan 0.000 0.505 28 Y N 0.894 121.246 120.300 0.086 0.000 2.327 28 Y HA 0.374 4.925 4.550 0.002 0.000 0.336 28 Y C 0.873 176.844 175.900 0.118 0.000 1.035 28 Y CA -0.934 57.233 58.100 0.112 0.000 1.165 28 Y CB 0.675 39.233 38.460 0.164 0.000 1.181 28 Y HN 0.291 nan 8.280 nan 0.000 0.494 29 N N 6.752 125.410 118.700 -0.070 0.000 2.411 29 N HA -0.002 4.740 4.740 0.002 0.000 0.265 29 N C -1.012 174.546 175.510 0.080 0.000 1.266 29 N CA 0.272 53.307 53.050 -0.026 0.000 0.889 29 N CB 0.310 38.724 38.487 -0.121 0.000 1.069 29 N HN 0.670 nan 8.380 nan 0.000 0.476 30 I N 3.186 123.786 120.570 0.050 0.000 2.312 30 I HA 0.068 4.239 4.170 0.002 0.000 0.290 30 I C 1.439 177.539 176.117 -0.028 0.000 1.008 30 I CA -0.386 60.902 61.300 -0.020 0.000 1.226 30 I CB 1.674 39.605 38.000 -0.114 0.000 1.371 30 I HN 0.684 nan 8.210 nan 0.000 0.468 31 E N 4.430 124.615 120.200 -0.025 0.000 2.060 31 E HA -0.040 4.312 4.350 0.002 0.000 0.189 31 E C 0.407 176.990 176.600 -0.028 0.000 0.974 31 E CA 0.521 56.909 56.400 -0.020 0.000 0.808 31 E CB 0.477 30.172 29.700 -0.009 0.000 0.768 31 E HN 0.691 nan 8.360 nan 0.000 0.453 32 S N -0.415 115.261 115.700 -0.041 0.000 2.588 32 S HA 0.586 5.057 4.470 0.002 0.000 0.275 32 S C -1.270 173.288 174.600 -0.070 0.000 1.130 32 S CA -1.063 57.111 58.200 -0.043 0.000 0.855 32 S CB 2.097 65.281 63.200 -0.026 0.000 1.116 32 S HN 0.142 nan 8.310 nan 0.000 0.472 33 L N 1.805 122.990 121.223 -0.064 0.000 2.505 33 L HA 0.787 5.129 4.340 0.002 0.000 0.266 33 L C -0.691 176.148 176.870 -0.051 0.000 0.954 33 L CA 0.190 54.983 54.840 -0.077 0.000 0.852 33 L CB 2.144 44.146 42.059 -0.096 0.000 1.282 33 L HN 1.142 nan 8.230 nan 0.000 0.403 34 T N 1.988 116.515 114.554 -0.046 0.000 2.841 34 T HA 0.772 5.123 4.350 0.002 0.000 0.283 34 T C -1.061 173.621 174.700 -0.031 0.000 1.000 34 T CA -0.672 61.409 62.100 -0.032 0.000 0.977 34 T CB 1.665 70.519 68.868 -0.023 0.000 0.979 34 T HN 0.915 nan 8.240 nan 0.000 0.446 35 V N 1.431 121.330 119.914 -0.024 0.000 2.623 35 V HA 0.908 5.029 4.120 0.002 0.000 0.304 35 V C -0.947 175.138 176.094 -0.014 0.000 1.054 35 V CA -0.284 62.004 62.300 -0.020 0.000 0.882 35 V CB 1.014 32.825 31.823 -0.021 0.000 1.002 35 V HN 1.580 nan 8.190 nan 0.000 0.424 36 A N 7.316 130.130 122.820 -0.011 0.000 2.556 36 A HA 1.055 5.377 4.320 0.002 0.000 0.294 36 A C -3.145 174.435 177.584 -0.006 0.000 1.091 36 A CA -1.695 50.337 52.037 -0.008 0.000 0.704 36 A CB 2.150 21.146 19.000 -0.008 0.000 1.300 36 A HN 0.702 nan 8.150 nan 0.000 0.406 37 P HA 0.311 nan 4.420 nan 0.000 0.269 37 P C 0.179 177.477 177.300 -0.002 0.000 1.215 37 P CA 0.292 63.390 63.100 -0.003 0.000 0.780 37 P CB 0.669 32.367 31.700 -0.003 0.000 0.898 38 T N -2.461 112.092 114.554 -0.001 0.000 2.870 38 T HA 0.275 4.626 4.350 0.002 0.000 0.277 38 T C 0.906 175.606 174.700 0.000 0.000 1.000 38 T CA -0.342 61.757 62.100 -0.000 0.000 0.982 38 T CB 0.453 69.322 68.868 0.001 0.000 1.249 38 T HN 0.104 nan 8.240 nan 0.000 0.589 39 D N 0.684 121.084 120.400 0.001 0.000 2.192 39 D HA -0.130 4.511 4.640 0.002 0.000 0.189 39 D C 0.562 176.863 176.300 0.001 0.000 1.007 39 D CA 1.672 55.672 54.000 0.001 0.000 0.859 39 D CB -0.252 40.549 40.800 0.002 0.000 0.936 39 D HN 0.648 nan 8.370 nan 0.000 0.447 40 D N -0.714 119.687 120.400 0.001 0.000 2.358 40 D HA -0.005 4.637 4.640 0.002 0.000 0.258 40 D C -1.639 174.662 176.300 0.001 0.000 1.223 40 D CA -1.456 52.545 54.000 0.002 0.000 0.886 40 D CB 1.377 42.178 40.800 0.002 0.000 1.120 40 D HN 0.078 nan 8.370 nan 0.000 0.482 41 P HA -0.092 nan 4.420 nan 0.000 0.228 41 P C 1.034 178.334 177.300 0.001 0.000 1.151 41 P CA 0.719 63.819 63.100 0.000 0.000 0.770 41 P CB 0.330 32.030 31.700 0.000 0.000 0.786 42 T N -1.608 112.946 114.554 0.001 0.000 3.040 42 T HA 0.219 4.571 4.350 0.002 0.000 0.250 42 T C 0.501 175.202 174.700 0.001 0.000 1.058 42 T CA -0.039 62.062 62.100 0.001 0.000 0.988 42 T CB -0.242 68.627 68.868 0.002 0.000 0.993 42 T HN -0.077 nan 8.240 nan 0.000 0.519 43 L N 1.333 122.557 121.223 0.001 0.000 2.365 43 L HA 0.627 4.968 4.340 0.002 0.000 0.273 43 L C -0.399 176.471 176.870 -0.000 0.000 1.000 43 L CA -0.872 53.969 54.840 0.001 0.000 0.819 43 L CB 2.272 44.333 42.059 0.002 0.000 1.284 43 L HN -0.051 nan 8.230 nan 0.000 0.418 44 S N 1.241 116.940 115.700 -0.001 0.000 2.568 44 S HA 0.611 5.083 4.470 0.002 0.000 0.302 44 S C -0.696 173.902 174.600 -0.004 0.000 1.082 44 S CA -0.692 57.506 58.200 -0.003 0.000 1.009 44 S CB 2.334 65.531 63.200 -0.005 0.000 1.069 44 S HN 0.533 nan 8.310 nan 0.000 0.500 45 R N 2.019 122.516 120.500 -0.006 0.000 2.437 45 R HA 0.571 4.912 4.340 0.002 0.000 0.310 45 R C -0.925 175.368 176.300 -0.012 0.000 0.955 45 R CA -0.373 55.723 56.100 -0.007 0.000 0.851 45 R CB 0.948 31.245 30.300 -0.004 0.000 1.161 45 R HN 0.715 nan 8.270 nan 0.000 0.446 46 M N 3.388 122.979 119.600 -0.015 0.000 2.436 46 M HA 0.427 4.908 4.480 0.002 0.000 0.331 46 M C -1.365 174.918 176.300 -0.028 0.000 1.135 46 M CA -0.263 55.023 55.300 -0.024 0.000 0.987 46 M CB 2.330 34.914 32.600 -0.026 0.000 1.687 46 M HN 0.611 nan 8.290 nan 0.000 0.445 47 T N 5.531 120.064 114.554 -0.035 0.000 2.840 47 T HA 0.569 4.921 4.350 0.002 0.000 0.287 47 T C -1.072 173.591 174.700 -0.061 0.000 0.991 47 T CA -0.511 61.567 62.100 -0.037 0.000 0.964 47 T CB 1.310 70.163 68.868 -0.024 0.000 0.954 47 T HN 0.697 nan 8.240 nan 0.000 0.438 48 I N 2.921 123.445 120.570 -0.077 0.000 2.465 48 I HA 0.507 4.678 4.170 0.002 0.000 0.291 48 I C -0.677 175.391 176.117 -0.083 0.000 1.014 48 I CA -0.653 60.567 61.300 -0.132 0.000 1.093 48 I CB 1.778 39.613 38.000 -0.275 0.000 1.267 48 I HN 0.554 nan 8.210 nan 0.000 0.431 49 Q N 6.270 126.027 119.800 -0.072 0.000 2.333 49 Q HA 0.556 4.897 4.340 0.002 0.000 0.268 49 Q C -1.508 174.493 176.000 0.001 0.000 1.007 49 Q CA -0.602 55.189 55.803 -0.019 0.000 0.810 49 Q CB 1.613 30.344 28.738 -0.011 0.000 1.264 49 Q HN 0.749 nan 8.270 nan 0.000 0.452 50 T N -0.504 114.093 114.554 0.071 0.000 2.900 50 T HA 0.601 4.953 4.350 0.002 0.000 0.295 50 T C -0.705 174.065 174.700 0.117 0.000 1.044 50 T CA -0.697 61.491 62.100 0.146 0.000 0.995 50 T CB 1.640 70.755 68.868 0.410 0.000 1.072 50 T HN 0.290 nan 8.240 nan 0.000 0.473 51 V N 2.040 121.971 119.914 0.029 0.000 2.334 51 V HA 0.780 4.902 4.120 0.002 0.000 0.281 51 V C 0.679 176.666 176.094 -0.179 0.000 1.016 51 V CA -0.047 62.236 62.300 -0.029 0.000 0.832 51 V CB 0.864 32.664 31.823 -0.038 0.000 0.999 51 V HN 1.298 nan 8.190 nan 0.000 0.439 52 G N 2.244 110.987 108.800 -0.096 0.000 2.733 52 G HA2 0.633 4.595 3.960 0.002 0.000 0.288 52 G HA3 0.633 4.595 3.960 0.002 0.000 0.288 52 G C -0.676 174.219 174.900 -0.009 0.000 1.373 52 G CA -0.443 44.537 45.100 -0.201 0.000 0.895 52 G HN 0.498 nan 8.290 nan 0.000 0.479 53 D N -0.412 119.998 120.400 0.017 0.000 3.082 53 D HA -0.137 4.504 4.640 0.002 0.000 0.216 53 D C 1.509 177.935 176.300 0.210 0.000 1.114 53 D CA 1.069 55.124 54.000 0.091 0.000 0.886 53 D CB -0.467 40.318 40.800 -0.025 0.000 1.096 53 D HN 0.539 nan 8.370 nan 0.000 0.431 54 E N 0.494 120.771 120.200 0.128 0.000 2.940 54 E HA -0.376 3.976 4.350 0.002 0.000 0.213 54 E C 1.659 178.316 176.600 0.095 0.000 0.874 54 E CA 2.427 58.886 56.400 0.098 0.000 1.423 54 E CB -1.132 28.604 29.700 0.060 0.000 1.452 54 E HN 0.722 nan 8.360 nan 0.000 0.461 55 K N 0.899 121.342 120.400 0.072 0.000 2.379 55 K HA 0.225 4.546 4.320 0.002 0.000 0.194 55 K C 2.228 178.843 176.600 0.025 0.000 1.031 55 K CA 0.820 57.130 56.287 0.039 0.000 1.037 55 K CB 0.110 32.626 32.500 0.026 0.000 0.824 55 K HN 0.052 nan 8.250 nan 0.000 0.516 56 V N 2.454 122.409 119.914 0.068 0.000 2.407 56 V HA -0.232 3.889 4.120 0.002 0.000 0.248 56 V C 2.324 178.338 176.094 -0.133 0.000 1.055 56 V CA 1.306 63.626 62.300 0.032 0.000 1.049 56 V CB -0.530 31.403 31.823 0.182 0.000 0.662 56 V HN 0.388 nan 8.190 nan 0.000 0.455 57 L N 0.448 121.597 121.223 -0.123 0.000 2.127 57 L HA -0.165 4.177 4.340 0.002 0.000 0.211 57 L C 2.675 179.443 176.870 -0.170 0.000 1.089 57 L CA 1.998 56.682 54.840 -0.260 0.000 0.757 57 L CB -0.601 41.435 42.059 -0.039 0.000 0.899 57 L HN 0.427 nan 8.230 nan 0.000 0.434 58 E N -0.116 120.035 120.200 -0.082 0.000 2.072 58 E HA -0.220 4.131 4.350 0.002 0.000 0.191 58 E C 2.055 178.609 176.600 -0.077 0.000 0.985 58 E CA 1.058 57.425 56.400 -0.054 0.000 0.801 58 E CB -0.361 29.327 29.700 -0.020 0.000 0.750 58 E HN 0.641 nan 8.360 nan 0.000 0.452 59 Q N 0.301 120.043 119.800 -0.096 0.000 2.119 59 Q HA -0.039 4.303 4.340 0.002 0.000 0.201 59 Q C 2.410 178.309 176.000 -0.169 0.000 0.972 59 Q CA 0.940 56.680 55.803 -0.106 0.000 0.847 59 Q CB -0.200 28.483 28.738 -0.092 0.000 0.903 59 Q HN 0.276 nan 8.270 nan 0.000 0.433 60 I N 0.821 121.225 120.570 -0.277 0.000 2.226 60 I HA -0.288 3.884 4.170 0.002 0.000 0.245 60 I C 2.548 178.479 176.117 -0.311 0.000 1.100 60 I CA 1.316 62.363 61.300 -0.421 0.000 1.374 60 I CB -0.256 37.267 38.000 -0.794 0.000 1.057 60 I HN 0.291 nan 8.210 nan 0.000 0.413 61 E N 1.397 121.468 120.200 -0.215 0.000 2.072 61 E HA -0.249 4.102 4.350 0.002 0.000 0.191 61 E C 2.151 178.725 176.600 -0.042 0.000 0.985 61 E CA 1.207 57.531 56.400 -0.127 0.000 0.801 61 E CB 0.096 29.759 29.700 -0.060 0.000 0.750 61 E HN 0.336 nan 8.360 nan 0.000 0.452 62 K N 0.144 120.546 120.400 0.003 0.000 2.152 62 K HA -0.145 4.176 4.320 0.002 0.000 0.206 62 K C 2.350 178.965 176.600 0.024 0.000 1.048 62 K CA 1.391 57.717 56.287 0.065 0.000 0.933 62 K CB 0.045 32.558 32.500 0.022 0.000 0.721 62 K HN 0.191 nan 8.250 nan 0.000 0.447 63 Q N 0.249 120.016 119.800 -0.055 0.000 2.167 63 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 63 Q C 2.117 178.073 176.000 -0.073 0.000 0.970 63 Q CA 0.967 56.727 55.803 -0.071 0.000 0.855 63 Q CB -0.000 28.666 28.738 -0.119 0.000 0.911 63 Q HN 0.359 nan 8.270 nan 0.000 0.438 64 L N -0.030 121.122 121.223 -0.118 0.000 2.046 64 L HA -0.218 4.123 4.340 0.002 0.000 0.208 64 L C 2.330 179.119 176.870 -0.135 0.000 1.077 64 L CA 1.067 55.821 54.840 -0.143 0.000 0.747 64 L CB -0.589 41.347 42.059 -0.204 0.000 0.896 64 L HN 0.319 nan 8.230 nan 0.000 0.432 65 H N 0.607 119.659 119.070 -0.030 0.000 2.489 65 H HA -0.120 4.437 4.556 0.002 0.000 0.293 65 H C 1.937 177.253 175.328 -0.020 0.000 1.066 65 H CA 1.087 57.123 56.048 -0.021 0.000 1.305 65 H CB 0.049 29.798 29.762 -0.022 0.000 1.386 65 H HN 0.409 nan 8.280 nan 0.000 0.551 66 K N 0.433 120.877 120.400 0.075 0.000 2.418 66 K HA 0.101 4.423 4.320 0.002 0.000 0.195 66 K C 0.573 177.184 176.600 0.017 0.000 1.035 66 K CA 0.027 56.336 56.287 0.037 0.000 1.003 66 K CB 0.493 33.002 32.500 0.015 0.000 0.793 66 K HN 0.096 nan 8.250 nan 0.000 0.494 67 L N 1.719 122.945 121.223 0.005 0.000 2.360 67 L HA 0.001 4.343 4.340 0.002 0.000 0.276 67 L C 1.561 178.436 176.870 0.007 0.000 1.121 67 L CA -0.444 54.396 54.840 -0.001 0.000 0.845 67 L CB 1.184 43.236 42.059 -0.012 0.000 1.143 67 L HN -0.122 nan 8.230 nan 0.000 0.452 68 V N 1.765 121.683 119.914 0.007 0.000 2.490 68 V HA -0.221 3.900 4.120 0.002 0.000 0.250 68 V C 1.386 177.485 176.094 0.008 0.000 1.061 68 V CA 1.629 63.934 62.300 0.009 0.000 1.064 68 V CB -0.432 31.395 31.823 0.007 0.000 0.670 68 V HN 0.800 nan 8.190 nan 0.000 0.461 69 D N -0.403 120.000 120.400 0.005 0.000 2.340 69 D HA 0.086 4.727 4.640 0.002 0.000 0.220 69 D C 0.464 176.766 176.300 0.004 0.000 1.039 69 D CA 0.327 54.330 54.000 0.005 0.000 0.866 69 D CB 0.549 41.352 40.800 0.004 0.000 0.913 69 D HN 0.288 nan 8.370 nan 0.000 0.523 70 V N 1.897 121.811 119.914 0.001 0.000 2.432 70 V HA 0.135 4.256 4.120 0.002 0.000 0.275 70 V C 1.492 177.590 176.094 0.008 0.000 1.043 70 V CA -0.224 62.073 62.300 -0.006 0.000 0.925 70 V CB 2.020 33.825 31.823 -0.030 0.000 0.985 70 V HN -0.019 nan 8.190 nan 0.000 0.466 71 L N 4.539 125.768 121.223 0.009 0.000 2.221 71 L HA 0.312 4.653 4.340 0.002 0.000 0.202 71 L C 0.826 177.719 176.870 0.038 0.000 1.074 71 L CA 0.759 55.613 54.840 0.023 0.000 0.795 71 L CB 0.050 42.119 42.059 0.017 0.000 0.960 71 L HN 0.603 nan 8.230 nan 0.000 0.458 72 R N -0.704 119.810 120.500 0.023 0.000 2.680 72 R HA 0.651 4.993 4.340 0.002 0.000 0.269 72 R C -1.558 174.734 176.300 -0.013 0.000 1.026 72 R CA -0.629 55.495 56.100 0.040 0.000 0.889 72 R CB 2.528 32.852 30.300 0.040 0.000 1.241 72 R HN -0.287 nan 8.270 nan 0.000 0.463 73 V N 0.877 120.785 119.914 -0.011 0.000 2.686 73 V HA 0.537 4.658 4.120 0.002 0.000 0.306 73 V C -0.725 175.375 176.094 0.010 0.000 1.065 73 V CA -0.727 61.522 62.300 -0.085 0.000 0.894 73 V CB 2.181 33.787 31.823 -0.362 0.000 1.004 73 V HN 0.935 nan 8.190 nan 0.000 0.424 74 S N 2.406 118.108 115.700 0.002 0.000 2.541 74 S HA 0.565 5.037 4.470 0.002 0.000 0.280 74 S C -0.850 173.751 174.600 0.002 0.000 1.112 74 S CA -0.842 57.368 58.200 0.018 0.000 0.925 74 S CB 2.297 65.506 63.200 0.015 0.000 1.067 74 S HN 0.812 nan 8.310 nan 0.000 0.479 75 E N 1.394 121.596 120.200 0.003 0.000 2.194 75 E HA 0.317 4.668 4.350 0.002 0.000 0.284 75 E C 0.181 176.749 176.600 -0.053 0.000 1.035 75 E CA -0.352 56.038 56.400 -0.018 0.000 0.836 75 E CB 0.584 30.280 29.700 -0.007 0.000 1.070 75 E HN 0.588 nan 8.360 nan 0.000 0.401 76 L N 3.436 124.602 121.223 -0.095 0.000 2.072 76 L HA 0.011 4.352 4.340 0.002 0.000 0.205 76 L C 1.852 178.501 176.870 -0.368 0.000 1.079 76 L CA 1.255 55.981 54.840 -0.190 0.000 0.752 76 L CB -0.049 41.895 42.059 -0.192 0.000 0.906 76 L HN 0.716 nan 8.230 nan 0.000 0.436 77 G N -0.890 107.724 108.800 -0.310 0.000 3.324 77 G HA2 -0.069 3.892 3.960 0.002 0.000 0.232 77 G HA3 -0.069 3.892 3.960 0.002 0.000 0.232 77 G C 0.859 175.707 174.900 -0.086 0.000 1.213 77 G CA -0.040 44.911 45.100 -0.248 0.000 1.637 77 G HN 0.392 nan 8.290 nan 0.000 0.572 78 Q N -0.610 119.147 119.800 -0.071 0.000 2.140 78 Q HA 0.155 4.496 4.340 0.002 0.000 0.227 78 Q C 1.168 177.194 176.000 0.043 0.000 0.798 78 Q CA -0.113 55.691 55.803 0.001 0.000 0.987 78 Q CB 1.728 30.467 28.738 0.001 0.000 1.161 78 Q HN 0.435 nan 8.270 nan 0.000 0.480 79 G N 0.011 108.859 108.800 0.080 0.000 2.511 79 G HA2 0.471 4.432 3.960 0.002 0.000 0.316 79 G HA3 0.471 4.432 3.960 0.002 0.000 0.316 79 G C -0.113 174.991 174.900 0.340 0.000 1.210 79 G CA 0.020 45.231 45.100 0.185 0.000 0.969 79 G HN 0.162 nan 8.290 nan 0.000 0.492 80 A N 0.766 123.699 122.820 0.188 0.000 2.251 80 A HA -0.005 4.316 4.320 0.002 0.000 0.283 80 A C 0.413 178.083 177.584 0.143 0.000 1.415 80 A CA 1.526 53.617 52.037 0.090 0.000 0.742 80 A CB -2.398 16.642 19.000 0.067 0.000 1.151 80 A HN 2.192 nan 8.150 nan 0.000 0.354 81 H N -2.295 116.781 119.070 0.011 0.000 3.017 81 H HA 0.733 5.290 4.556 0.002 0.000 0.346 81 H C -0.742 174.592 175.328 0.010 0.000 1.286 81 H CA -0.522 55.532 56.048 0.010 0.000 1.120 81 H CB 1.167 30.937 29.762 0.013 0.000 1.860 81 H HN 1.079 nan 8.280 nan 0.000 0.542 82 V N -0.503 119.449 119.914 0.063 0.000 2.555 82 V HA 0.684 4.805 4.120 0.002 0.000 0.302 82 V C -0.472 175.705 176.094 0.138 0.000 1.038 82 V CA -0.849 61.460 62.300 0.016 0.000 0.887 82 V CB 1.272 33.099 31.823 0.006 0.000 0.991 82 V HN 0.990 nan 8.190 nan 0.000 0.434 83 E N 3.637 123.907 120.200 0.118 0.000 2.256 83 E HA 0.839 5.190 4.350 0.002 0.000 0.268 83 E C -1.101 175.537 176.600 0.063 0.000 0.877 83 E CA -1.052 55.421 56.400 0.122 0.000 0.757 83 E CB 2.530 32.332 29.700 0.170 0.000 1.183 83 E HN 0.587 nan 8.360 nan 0.000 0.418 84 R N 1.664 122.190 120.500 0.044 0.000 2.836 84 R HA 0.592 4.933 4.340 0.002 0.000 0.269 84 R C -1.088 175.224 176.300 0.019 0.000 1.010 84 R CA -0.912 55.205 56.100 0.027 0.000 0.930 84 R CB 1.989 32.299 30.300 0.017 0.000 1.218 84 R HN 0.884 nan 8.270 nan 0.000 0.473 85 E N 0.661 120.868 120.200 0.013 0.000 2.413 85 E HA 0.544 4.896 4.350 0.002 0.000 0.277 85 E C -1.301 175.295 176.600 -0.006 0.000 0.958 85 E CA -0.712 55.691 56.400 0.005 0.000 0.779 85 E CB 2.770 32.476 29.700 0.010 0.000 1.278 85 E HN 0.473 nan 8.360 nan 0.000 0.456 86 I N 3.302 123.864 120.570 -0.013 0.000 2.646 86 I HA 0.529 4.700 4.170 0.002 0.000 0.299 86 I C -1.236 174.863 176.117 -0.029 0.000 1.036 86 I CA -0.886 60.398 61.300 -0.026 0.000 1.074 86 I CB 1.523 39.507 38.000 -0.026 0.000 1.258 86 I HN 0.730 nan 8.210 nan 0.000 0.430 87 M N 7.685 127.258 119.600 -0.046 0.000 2.446 87 M HA 0.533 5.015 4.480 0.002 0.000 0.294 87 M C -2.196 174.071 176.300 -0.054 0.000 1.158 87 M CA -0.679 54.596 55.300 -0.041 0.000 0.899 87 M CB 2.151 34.727 32.600 -0.039 0.000 1.687 87 M HN 0.461 nan 8.290 nan 0.000 0.455 88 L N 4.749 125.953 121.223 -0.032 0.000 2.305 88 L HA 0.705 5.047 4.340 0.002 0.000 0.284 88 L C -1.004 175.864 176.870 -0.004 0.000 1.013 88 L CA -0.930 53.895 54.840 -0.026 0.000 0.819 88 L CB 1.647 43.697 42.059 -0.015 0.000 1.227 88 L HN 0.545 nan 8.230 nan 0.000 0.417 89 V N 4.759 124.677 119.914 0.008 0.000 2.483 89 V HA 0.376 4.498 4.120 0.002 0.000 0.297 89 V C -0.498 175.637 176.094 0.068 0.000 1.027 89 V CA -0.543 61.788 62.300 0.052 0.000 0.855 89 V CB 1.949 33.836 31.823 0.107 0.000 0.995 89 V HN 0.767 nan 8.190 nan 0.000 0.424 90 K N 6.809 127.243 120.400 0.057 0.000 2.211 90 K HA 0.685 5.006 4.320 0.002 0.000 0.275 90 K C -1.237 175.401 176.600 0.062 0.000 1.024 90 K CA -0.526 55.798 56.287 0.061 0.000 0.887 90 K CB 1.067 33.591 32.500 0.040 0.000 1.084 90 K HN 0.748 nan 8.250 nan 0.000 0.463 91 I N 3.557 124.175 120.570 0.079 0.000 2.533 91 I HA 0.145 4.316 4.170 0.002 0.000 0.290 91 I C -0.291 175.840 176.117 0.024 0.000 1.056 91 I CA -1.103 60.234 61.300 0.061 0.000 1.057 91 I CB 2.076 40.134 38.000 0.096 0.000 1.240 91 I HN 0.443 nan 8.210 nan 0.000 0.423 92 Q N 4.617 124.416 119.800 -0.003 0.000 2.271 92 Q HA 0.391 4.732 4.340 0.002 0.000 0.273 92 Q C -0.265 175.703 176.000 -0.052 0.000 1.051 92 Q CA 0.017 55.800 55.803 -0.033 0.000 0.901 92 Q CB 1.486 30.210 28.738 -0.023 0.000 1.174 92 Q HN 0.735 nan 8.270 nan 0.000 0.385 93 A N 2.593 125.344 122.820 -0.116 0.000 2.855 93 A HA 0.520 4.841 4.320 0.002 0.000 0.313 93 A C -0.701 176.766 177.584 -0.196 0.000 1.173 93 A CA -0.470 51.458 52.037 -0.182 0.000 0.753 93 A CB 0.760 19.504 19.000 -0.426 0.000 1.200 93 A HN 0.489 nan 8.150 nan 0.000 0.442 94 S N 0.201 115.840 115.700 -0.101 0.000 2.548 94 S HA 0.806 5.278 4.470 0.002 0.000 0.286 94 S C 0.935 175.522 174.600 -0.022 0.000 1.098 94 S CA 0.187 58.345 58.200 -0.069 0.000 0.930 94 S CB 1.696 64.868 63.200 -0.046 0.000 1.070 94 S HN 2.206 nan 8.310 nan 0.000 0.480 95 G N 2.201 110.995 108.800 -0.010 0.000 2.672 95 G HA2 -0.412 3.549 3.960 0.002 0.000 0.324 95 G HA3 -0.412 3.549 3.960 0.002 0.000 0.324 95 G C 0.640 175.575 174.900 0.059 0.000 1.286 95 G CA 1.334 46.454 45.100 0.034 0.000 1.004 95 G HN 0.894 nan 8.290 nan 0.000 0.548 96 Y N 2.276 122.575 120.300 -0.001 0.000 2.102 96 Y HA -0.091 4.460 4.550 0.000 0.000 0.280 96 Y C 2.971 178.879 175.900 0.013 0.000 1.178 96 Y CA 3.118 61.222 58.100 0.007 0.000 1.146 96 Y CB -0.887 37.575 38.460 0.003 0.000 0.968 96 Y HN 0.623 nan 8.280 nan 0.000 0.504 97 G N -0.350 108.437 108.800 -0.021 0.000 2.432 97 G HA2 -0.302 3.659 3.960 0.002 0.000 0.219 97 G HA3 -0.302 3.659 3.960 0.002 0.000 0.219 97 G C 1.796 176.631 174.900 -0.108 0.000 1.135 97 G CA 0.841 45.885 45.100 -0.093 0.000 0.767 97 G HN 0.421 nan 8.290 nan 0.000 0.550 98 R N 0.135 120.588 120.500 -0.077 0.000 2.066 98 R HA -0.058 4.283 4.340 0.002 0.000 0.232 98 R C 2.136 178.466 176.300 0.049 0.000 1.131 98 R CA 1.566 57.649 56.100 -0.028 0.000 0.955 98 R CB -0.203 30.046 30.300 -0.084 0.000 0.851 98 R HN 0.186 nan 8.270 nan 0.000 0.432 99 D N 0.189 120.556 120.400 -0.055 0.000 2.106 99 D HA -0.212 4.429 4.640 0.002 0.000 0.191 99 D C 1.734 177.957 176.300 -0.128 0.000 0.997 99 D CA 1.543 55.495 54.000 -0.080 0.000 0.834 99 D CB -0.227 40.484 40.800 -0.148 0.000 0.956 99 D HN 0.267 nan 8.370 nan 0.000 0.448 100 E N 0.253 120.273 120.200 -0.301 0.000 2.077 100 E HA -0.121 4.230 4.350 0.002 0.000 0.193 100 E C 2.012 178.564 176.600 -0.081 0.000 0.989 100 E CA 0.729 56.966 56.400 -0.271 0.000 0.800 100 E CB -0.125 29.291 29.700 -0.472 0.000 0.746 100 E HN 0.051 nan 8.360 nan 0.000 0.452 101 V N 0.650 120.556 119.914 -0.013 0.000 2.295 101 V HA -0.243 3.879 4.120 0.002 0.000 0.246 101 V C 2.368 178.526 176.094 0.108 0.000 1.049 101 V CA 2.042 64.395 62.300 0.089 0.000 1.024 101 V CB -0.602 31.352 31.823 0.217 0.000 0.648 101 V HN 0.226 nan 8.190 nan 0.000 0.447 102 K N 0.771 121.228 120.400 0.096 0.000 2.032 102 K HA -0.226 4.096 4.320 0.002 0.000 0.209 102 K C 2.266 178.882 176.600 0.027 0.000 1.048 102 K CA 1.924 58.211 56.287 0.001 0.000 0.927 102 K CB -0.437 32.073 32.500 0.017 0.000 0.712 102 K HN 0.319 nan 8.250 nan 0.000 0.441 103 R N -0.007 120.513 120.500 0.033 0.000 2.073 103 R HA -0.095 4.246 4.340 0.002 0.000 0.234 103 R C 1.695 178.062 176.300 0.111 0.000 1.134 103 R CA 2.000 58.128 56.100 0.047 0.000 0.952 103 R CB -0.287 30.024 30.300 0.018 0.000 0.850 103 R HN 0.244 nan 8.270 nan 0.000 0.433 104 N N -0.606 118.180 118.700 0.145 0.000 2.270 104 N HA -0.080 4.661 4.740 0.002 0.000 0.181 104 N C 1.444 177.242 175.510 0.479 0.000 1.016 104 N CA 1.704 54.932 53.050 0.297 0.000 0.870 104 N CB -0.333 38.244 38.487 0.150 0.000 0.979 104 N HN 0.210 nan 8.380 nan 0.000 0.431 105 T N 1.031 115.789 114.554 0.340 0.000 2.720 105 T HA -0.111 4.240 4.350 0.002 0.000 0.268 105 T C 1.577 176.359 174.700 0.136 0.000 1.037 105 T CA 1.206 63.424 62.100 0.196 0.000 1.144 105 T CB -0.199 68.688 68.868 0.032 0.000 0.864 105 T HN 0.381 nan 8.240 nan 0.000 0.444 106 E N 0.612 120.874 120.200 0.104 0.000 2.031 106 E HA -0.082 4.269 4.350 0.002 0.000 0.193 106 E C 2.230 178.881 176.600 0.085 0.000 0.994 106 E CA 1.058 57.496 56.400 0.063 0.000 0.800 106 E CB -0.334 29.387 29.700 0.036 0.000 0.752 106 E HN 0.459 nan 8.360 nan 0.000 0.447 107 I N 0.163 120.813 120.570 0.133 0.000 2.163 107 I HA -0.269 3.902 4.170 0.002 0.000 0.243 107 I C 1.809 177.933 176.117 0.011 0.000 1.085 107 I CA 1.312 62.654 61.300 0.069 0.000 1.347 107 I CB -0.172 37.878 38.000 0.083 0.000 1.044 107 I HN 0.047 nan 8.210 nan 0.000 0.408 108 F N 0.578 120.566 119.950 0.065 0.000 2.811 108 F HA 0.148 4.676 4.527 0.001 0.000 0.301 108 F C 0.894 176.674 175.800 -0.033 0.000 1.151 108 F CA 0.112 58.136 58.000 0.041 0.000 1.412 108 F CB -0.050 39.010 39.000 0.099 0.000 1.113 108 F HN -0.053 nan 8.300 nan 0.000 0.579 109 R N -0.008 120.553 120.500 0.101 0.000 3.422 109 R HA -0.166 4.176 4.340 0.002 0.000 0.267 109 R C 0.632 176.926 176.300 -0.010 0.000 1.074 109 R CA 0.185 56.300 56.100 0.025 0.000 0.718 109 R CB -2.329 27.974 30.300 0.003 0.000 1.157 109 R HN 0.434 nan 8.270 nan 0.000 0.440 110 G N 0.439 109.214 108.800 -0.041 0.000 2.525 110 G HA2 0.475 4.436 3.960 0.002 0.000 0.287 110 G HA3 0.475 4.436 3.960 0.002 0.000 0.287 110 G C -0.241 174.597 174.900 -0.103 0.000 1.350 110 G CA -0.385 44.637 45.100 -0.130 0.000 1.039 110 G HN 0.271 nan 8.290 nan 0.000 0.513 111 Q N -1.394 118.331 119.800 -0.125 0.000 2.340 111 Q HA 0.534 4.875 4.340 0.002 0.000 0.276 111 Q C -1.426 174.499 176.000 -0.125 0.000 1.048 111 Q CA -0.857 54.882 55.803 -0.107 0.000 0.832 111 Q CB 1.967 30.658 28.738 -0.079 0.000 1.373 111 Q HN 0.418 nan 8.270 nan 0.000 0.409 112 I N 3.682 124.164 120.570 -0.147 0.000 2.371 112 I HA 0.169 4.340 4.170 0.002 0.000 0.290 112 I C 0.923 176.989 176.117 -0.086 0.000 1.028 112 I CA -0.338 60.867 61.300 -0.157 0.000 1.345 112 I CB 0.875 38.680 38.000 -0.324 0.000 1.407 112 I HN 0.768 nan 8.210 nan 0.000 0.501 113 I N 0.746 121.288 120.570 -0.047 0.000 4.227 113 I HA 0.481 4.652 4.170 0.002 0.000 0.334 113 I C -0.270 175.850 176.117 0.004 0.000 1.341 113 I CA 0.021 61.307 61.300 -0.023 0.000 1.123 113 I CB 0.624 38.608 38.000 -0.026 0.000 1.097 113 I HN 0.447 nan 8.210 nan 0.000 0.399 114 D N 0.412 120.830 120.400 0.030 0.000 2.837 114 D HA 0.620 5.262 4.640 0.002 0.000 0.220 114 D C -1.455 174.918 176.300 0.121 0.000 1.236 114 D CA -0.282 53.752 54.000 0.057 0.000 0.838 114 D CB 3.004 43.832 40.800 0.046 0.000 1.647 114 D HN -0.056 nan 8.370 nan 0.000 0.486 115 V N 2.121 122.107 119.914 0.120 0.000 2.733 115 V HA 0.733 4.855 4.120 0.002 0.000 0.306 115 V C 0.042 176.183 176.094 0.079 0.000 1.084 115 V CA -0.627 61.779 62.300 0.177 0.000 0.905 115 V CB 1.655 33.594 31.823 0.195 0.000 1.010 115 V HN 0.790 nan 8.190 nan 0.000 0.424 116 T N 1.443 116.016 114.554 0.031 0.000 2.888 116 T HA 0.591 4.942 4.350 0.002 0.000 0.288 116 T C -2.389 172.275 174.700 -0.060 0.000 1.063 116 T CA -2.092 60.002 62.100 -0.010 0.000 1.010 116 T CB 2.283 71.139 68.868 -0.019 0.000 1.214 116 T HN 0.359 nan 8.240 nan 0.000 0.533 117 P HA 0.046 nan 4.420 nan 0.000 0.228 117 P C 0.940 178.162 177.300 -0.130 0.000 1.151 117 P CA 0.742 63.795 63.100 -0.078 0.000 0.770 117 P CB 0.035 31.709 31.700 -0.044 0.000 0.786 118 S N -3.139 112.482 115.700 -0.131 0.000 2.780 118 S HA 0.292 4.764 4.470 0.002 0.000 0.248 118 S C 0.119 174.616 174.600 -0.171 0.000 1.036 118 S CA -0.392 57.721 58.200 -0.146 0.000 1.061 118 S CB -0.294 62.856 63.200 -0.083 0.000 1.037 118 S HN -0.045 nan 8.310 nan 0.000 0.584 119 L N 1.681 122.788 121.223 -0.193 0.000 2.431 119 L HA 0.624 4.965 4.340 0.002 0.000 0.266 119 L C -1.673 175.130 176.870 -0.113 0.000 0.978 119 L CA -0.869 53.896 54.840 -0.125 0.000 0.822 119 L CB 1.925 43.964 42.059 -0.034 0.000 1.310 119 L HN 0.110 nan 8.230 nan 0.000 0.409 120 Y N 0.204 120.509 120.300 0.008 0.000 2.446 120 Y HA 0.529 5.081 4.550 0.002 0.000 0.345 120 Y C 0.126 176.035 175.900 0.014 0.000 0.984 120 Y CA -1.196 56.910 58.100 0.011 0.000 1.058 120 Y CB 2.560 41.031 38.460 0.018 0.000 1.220 120 Y HN 0.351 nan 8.280 nan 0.000 0.455 121 T N 3.338 118.002 114.554 0.183 0.000 2.770 121 T HA 0.526 4.878 4.350 0.002 0.000 0.283 121 T C -0.602 174.119 174.700 0.034 0.000 0.988 121 T CA -0.557 61.596 62.100 0.088 0.000 0.957 121 T CB 0.652 69.551 68.868 0.052 0.000 0.930 121 T HN 0.267 nan 8.240 nan 0.000 0.443 122 V N 4.053 123.974 119.914 0.012 0.000 2.472 122 V HA 0.431 4.552 4.120 0.002 0.000 0.290 122 V C 0.159 176.187 176.094 -0.109 0.000 1.037 122 V CA -0.820 61.436 62.300 -0.073 0.000 0.908 122 V CB 1.651 33.415 31.823 -0.098 0.000 0.985 122 V HN 0.812 nan 8.190 nan 0.000 0.454 123 Q N 3.760 123.482 119.800 -0.130 0.000 2.307 123 Q HA 0.666 5.007 4.340 0.002 0.000 0.262 123 Q C -1.664 174.227 176.000 -0.182 0.000 0.961 123 Q CA -0.650 55.078 55.803 -0.124 0.000 0.882 123 Q CB 1.696 30.384 28.738 -0.084 0.000 1.264 123 Q HN 0.638 nan 8.270 nan 0.000 0.446 124 L N 3.515 124.621 121.223 -0.196 0.000 2.438 124 L HA 0.836 5.178 4.340 0.002 0.000 0.270 124 L C -1.764 175.037 176.870 -0.116 0.000 0.972 124 L CA -0.222 54.491 54.840 -0.212 0.000 0.831 124 L CB 1.994 43.813 42.059 -0.400 0.000 1.273 124 L HN 0.714 nan 8.230 nan 0.000 0.405 125 A N 2.841 125.617 122.820 -0.073 0.000 2.356 125 A HA 1.045 5.366 4.320 0.002 0.000 0.323 125 A C -0.064 177.513 177.584 -0.012 0.000 1.119 125 A CA 0.158 52.173 52.037 -0.037 0.000 0.790 125 A CB 1.449 20.431 19.000 -0.029 0.000 1.273 125 A HN 1.380 nan 8.150 nan 0.000 0.452 126 G N -0.605 108.197 108.800 0.003 0.000 2.327 126 G HA2 0.558 4.520 3.960 0.002 0.000 0.291 126 G HA3 0.558 4.520 3.960 0.002 0.000 0.291 126 G C -0.169 174.749 174.900 0.029 0.000 1.290 126 G CA 0.199 45.312 45.100 0.022 0.000 0.857 126 G HN 1.654 nan 8.290 nan 0.000 0.520 127 T N -1.107 113.470 114.554 0.038 0.000 2.795 127 T HA 0.401 4.752 4.350 0.002 0.000 0.314 127 T C 1.678 176.409 174.700 0.051 0.000 1.069 127 T CA 0.957 63.083 62.100 0.042 0.000 1.071 127 T CB 1.046 69.938 68.868 0.040 0.000 0.988 127 T HN 0.842 nan 8.240 nan 0.000 0.543 128 S N 1.687 117.416 115.700 0.050 0.000 2.370 128 S HA -0.036 4.435 4.470 0.002 0.000 0.226 128 S C 2.410 177.047 174.600 0.061 0.000 1.033 128 S CA 1.249 59.478 58.200 0.049 0.000 1.011 128 S CB -1.126 62.100 63.200 0.044 0.000 0.852 128 S HN 0.974 nan 8.310 nan 0.000 0.457 129 G N 1.671 110.512 108.800 0.067 0.000 2.422 129 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 129 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 129 G C 1.425 176.399 174.900 0.123 0.000 1.146 129 G CA 1.264 46.413 45.100 0.081 0.000 0.769 129 G HN 0.411 nan 8.290 nan 0.000 0.547 130 K N 0.012 120.492 120.400 0.134 0.000 2.026 130 K HA 0.024 4.345 4.320 0.002 0.000 0.208 130 K C 2.348 179.094 176.600 0.244 0.000 1.048 130 K CA 0.808 57.229 56.287 0.222 0.000 0.929 130 K CB -0.571 32.033 32.500 0.174 0.000 0.713 130 K HN 0.210 nan 8.250 nan 0.000 0.439 131 L N 1.299 122.600 121.223 0.129 0.000 2.046 131 L HA -0.145 4.196 4.340 0.002 0.000 0.208 131 L C 1.811 178.738 176.870 0.096 0.000 1.077 131 L CA 1.773 56.664 54.840 0.085 0.000 0.747 131 L CB -0.812 41.271 42.059 0.040 0.000 0.896 131 L HN 0.223 nan 8.230 nan 0.000 0.432 132 D N -0.307 120.146 120.400 0.089 0.000 2.104 132 D HA -0.168 4.473 4.640 0.002 0.000 0.194 132 D C 2.248 178.595 176.300 0.077 0.000 0.994 132 D CA 1.571 55.612 54.000 0.070 0.000 0.830 132 D CB -0.184 40.654 40.800 0.063 0.000 0.959 132 D HN 0.314 nan 8.370 nan 0.000 0.452 133 A N 0.244 123.155 122.820 0.151 0.000 1.933 133 A HA -0.167 4.155 4.320 0.002 0.000 0.218 133 A C 2.106 179.728 177.584 0.063 0.000 1.175 133 A CA 0.981 53.149 52.037 0.218 0.000 0.628 133 A CB -0.958 18.282 19.000 0.400 0.000 0.814 133 A HN 0.251 nan 8.150 nan 0.000 0.444 134 F N 0.622 120.333 119.950 -0.399 0.000 2.102 134 F HA -0.150 4.378 4.527 0.003 0.000 0.298 134 F C 1.902 177.445 175.800 -0.430 0.000 1.105 134 F CA 1.831 59.235 58.000 -0.992 0.000 1.239 134 F CB -0.281 38.135 39.000 -0.974 0.000 0.991 134 F HN 0.146 nan 8.300 nan 0.000 0.474 135 L N -0.111 121.009 121.223 -0.172 0.000 2.046 135 L HA -0.189 4.153 4.340 0.002 0.000 0.208 135 L C 2.796 179.549 176.870 -0.196 0.000 1.077 135 L CA 1.160 55.894 54.840 -0.177 0.000 0.747 135 L CB -1.248 40.794 42.059 -0.027 0.000 0.896 135 L HN 0.240 nan 8.230 nan 0.000 0.432 136 A N 0.102 122.850 122.820 -0.120 0.000 1.933 136 A HA -0.217 4.104 4.320 0.002 0.000 0.218 136 A C 2.521 180.046 177.584 -0.098 0.000 1.175 136 A CA 1.973 53.967 52.037 -0.071 0.000 0.628 136 A CB -0.643 18.352 19.000 -0.008 0.000 0.814 136 A HN 0.528 nan 8.150 nan 0.000 0.444 137 S N -1.338 114.266 115.700 -0.161 0.000 2.453 137 S HA 0.014 4.485 4.470 0.002 0.000 0.231 137 S C 1.530 176.009 174.600 -0.202 0.000 1.005 137 S CA 1.344 59.465 58.200 -0.132 0.000 0.949 137 S CB -0.169 62.991 63.200 -0.067 0.000 0.774 137 S HN 0.379 nan 8.310 nan 0.000 0.510 138 I N 1.641 122.014 120.570 -0.329 0.000 4.139 138 I HA 0.293 4.464 4.170 0.002 0.000 0.320 138 I C 2.122 178.137 176.117 -0.169 0.000 1.290 138 I CA -0.418 60.706 61.300 -0.293 0.000 1.253 138 I CB 0.044 37.748 38.000 -0.494 0.000 1.122 138 I HN 0.300 nan 8.210 nan 0.000 0.421 139 R N -0.163 120.248 120.500 -0.148 0.000 2.152 139 R HA -0.082 4.259 4.340 0.002 0.000 0.232 139 R C 0.775 177.045 176.300 -0.050 0.000 1.117 139 R CA 1.737 57.785 56.100 -0.087 0.000 0.981 139 R CB -0.636 29.623 30.300 -0.068 0.000 0.870 139 R HN 0.213 nan 8.270 nan 0.000 0.451 140 D N 0.184 120.559 120.400 -0.041 0.000 2.349 140 D HA 0.049 4.690 4.640 0.002 0.000 0.215 140 D C 1.401 177.703 176.300 0.003 0.000 1.016 140 D CA 0.433 54.423 54.000 -0.016 0.000 0.870 140 D CB 0.837 41.630 40.800 -0.011 0.000 0.917 140 D HN 0.152 nan 8.370 nan 0.000 0.524 141 V N -0.003 119.913 119.914 0.004 0.000 3.048 141 V HA 0.337 4.458 4.120 0.002 0.000 0.241 141 V C 0.700 176.818 176.094 0.040 0.000 1.129 141 V CA 0.475 62.804 62.300 0.049 0.000 1.128 141 V CB 0.645 32.509 31.823 0.068 0.000 0.849 141 V HN 0.117 nan 8.190 nan 0.000 0.475 142 A N 0.262 123.079 122.820 -0.004 0.000 2.486 142 A HA 0.722 5.044 4.320 0.002 0.000 0.300 142 A C -0.861 176.712 177.584 -0.018 0.000 1.048 142 A CA -0.677 51.355 52.037 -0.008 0.000 0.696 142 A CB 1.606 20.594 19.000 -0.019 0.000 1.278 142 A HN 0.072 nan 8.150 nan 0.000 0.405 143 K N 2.371 122.765 120.400 -0.010 0.000 2.349 143 K HA 0.392 4.714 4.320 0.002 0.000 0.289 143 K C -0.776 175.820 176.600 -0.006 0.000 1.064 143 K CA 0.093 56.374 56.287 -0.010 0.000 0.947 143 K CB -0.458 32.038 32.500 -0.007 0.000 1.007 143 K HN 0.509 nan 8.250 nan 0.000 0.478 144 I N 6.338 126.903 120.570 -0.009 0.000 2.505 144 I HA -0.058 4.113 4.170 0.002 0.000 0.287 144 I C 1.341 177.461 176.117 0.006 0.000 1.104 144 I CA -0.226 61.075 61.300 0.003 0.000 1.387 144 I CB 0.825 38.824 38.000 -0.002 0.000 1.404 144 I HN 0.625 nan 8.210 nan 0.000 0.528 145 V N 2.111 122.033 119.914 0.012 0.000 2.949 145 V HA 0.299 4.421 4.120 0.002 0.000 0.245 145 V C 0.593 176.693 176.094 0.010 0.000 1.086 145 V CA 0.669 62.974 62.300 0.009 0.000 1.097 145 V CB -0.213 31.614 31.823 0.006 0.000 0.762 145 V HN 0.754 nan 8.190 nan 0.000 0.470 146 E N -0.431 119.778 120.200 0.016 0.000 2.343 146 E HA 0.696 5.047 4.350 0.002 0.000 0.278 146 E C -1.931 174.681 176.600 0.020 0.000 0.910 146 E CA -0.580 55.829 56.400 0.015 0.000 0.757 146 E CB 3.123 32.831 29.700 0.013 0.000 1.218 146 E HN 0.098 nan 8.360 nan 0.000 0.435 147 V N 1.127 121.050 119.914 0.015 0.000 2.623 147 V HA 0.656 4.777 4.120 0.002 0.000 0.304 147 V C -0.947 175.151 176.094 0.008 0.000 1.054 147 V CA -0.697 61.612 62.300 0.016 0.000 0.882 147 V CB 1.691 33.525 31.823 0.019 0.000 1.002 147 V HN 0.769 nan 8.190 nan 0.000 0.424 148 A N 5.515 128.337 122.820 0.004 0.000 2.323 148 A HA 0.777 5.099 4.320 0.002 0.000 0.305 148 A C -0.225 177.355 177.584 -0.005 0.000 1.275 148 A CA -0.596 51.441 52.037 -0.001 0.000 0.804 148 A CB 0.605 19.603 19.000 -0.003 0.000 1.152 148 A HN 0.790 nan 8.150 nan 0.000 0.487 149 R N 1.294 121.792 120.500 -0.004 0.000 2.604 149 R HA 0.393 4.734 4.340 0.002 0.000 0.287 149 R C 1.281 177.576 176.300 -0.009 0.000 0.970 149 R CA 0.231 56.327 56.100 -0.006 0.000 0.946 149 R CB 1.655 31.954 30.300 -0.001 0.000 1.127 149 R HN 0.845 nan 8.270 nan 0.000 0.473 150 S N 1.010 116.704 115.700 -0.010 0.000 2.406 150 S HA 0.070 4.541 4.470 0.002 0.000 0.228 150 S C 0.948 175.540 174.600 -0.012 0.000 1.020 150 S CA 0.354 58.548 58.200 -0.011 0.000 0.965 150 S CB -0.139 63.054 63.200 -0.011 0.000 0.798 150 S HN 0.981 nan 8.310 nan 0.000 0.488 151 G N 0.664 109.458 108.800 -0.010 0.000 2.712 151 G HA2 -0.002 3.959 3.960 0.002 0.000 0.686 151 G HA3 -0.002 3.959 3.960 0.002 0.000 0.686 151 G C -0.416 174.481 174.900 -0.005 0.000 1.321 151 G CA -0.656 44.437 45.100 -0.011 0.000 0.813 151 G HN 1.457 nan 8.290 nan 0.000 0.599 152 V N -0.894 119.019 119.914 -0.001 0.000 2.715 152 V HA 0.739 4.860 4.120 0.002 0.000 0.299 152 V C 1.226 177.322 176.094 0.003 0.000 1.054 152 V CA 0.147 62.452 62.300 0.008 0.000 1.077 152 V CB 0.949 32.783 31.823 0.019 0.000 0.972 152 V HN 2.182 nan 8.190 nan 0.000 0.484 153 V N 1.254 121.175 119.914 0.011 0.000 2.960 153 V HA 1.125 5.246 4.120 0.002 0.000 0.315 153 V C 0.210 176.320 176.094 0.027 0.000 1.087 153 V CA 0.233 62.539 62.300 0.011 0.000 0.982 153 V CB 1.302 33.128 31.823 0.006 0.000 1.039 153 V HN 1.616 nan 8.190 nan 0.000 0.437 154 G N 1.580 110.396 108.800 0.027 0.000 2.623 154 G HA2 0.699 4.661 3.960 0.002 0.000 0.290 154 G HA3 0.699 4.661 3.960 0.002 0.000 0.290 154 G C -1.938 172.989 174.900 0.045 0.000 1.437 154 G CA -0.882 44.249 45.100 0.051 0.000 0.798 154 G HN 0.939 nan 8.290 nan 0.000 0.488 155 L N 0.391 121.654 121.223 0.067 0.000 2.424 155 L HA 0.564 4.905 4.340 0.002 0.000 0.258 155 L C 0.699 177.621 176.870 0.087 0.000 0.995 155 L CA -1.121 53.753 54.840 0.057 0.000 0.821 155 L CB 2.463 44.546 42.059 0.039 0.000 1.383 155 L HN 0.785 nan 8.230 nan 0.000 0.410 156 S N 0.666 116.409 115.700 0.070 0.000 2.584 156 S HA 0.375 4.846 4.470 0.002 0.000 0.270 156 S C 0.094 174.730 174.600 0.060 0.000 1.346 156 S CA -0.722 57.528 58.200 0.084 0.000 1.018 156 S CB 0.776 64.010 63.200 0.057 0.000 0.899 156 S HN 0.514 nan 8.310 nan 0.000 0.542 157 R N 0.581 121.113 120.500 0.053 0.000 2.641 157 R HA 0.377 4.719 4.340 0.002 0.000 0.269 157 R C 1.049 177.361 176.300 0.021 0.000 1.074 157 R CA 0.195 56.309 56.100 0.024 0.000 1.133 157 R CB 0.223 30.528 30.300 0.008 0.000 1.029 157 R HN 0.857 nan 8.270 nan 0.000 0.488 158 G N 0.000 108.808 108.800 0.013 0.000 5.446 158 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 158 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 158 G CA 0.000 45.107 45.100 0.011 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925