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 3m5v_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKNIIIGAXT ALITPFKNGK VDEQSYARLI KRQIENGIDA VVPVGTTGES DATA SEQUENCE ATLTHEEHRT CIEIAVETCK GTKVKVLAGA GSNATHEAVG LAKFAKEHGA DATA SEQUENCE DGILSVAPYY NKPTQQGLYE HYKAIAQSVD IPVLLYNVPG RTGCEISTDT DATA SEQUENCE IIKLFRDCEN IYGVKEASGN IDKCVDLLAH EPRXXLISGE DAINYPILSN DATA SEQUENCE GGKGVISVTS NLLPDXISAL THFALDENYK EAKKINDELY NINKILFCES DATA SEQUENCE NPIPIKTAXY LAGLIESLEF RLPLCSPSKE NFAKIEEVXK KYKIKGF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.012 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 K N 0.265 120.660 120.400 -0.008 0.000 2.258 3 K HA 0.339 4.659 4.320 -0.000 0.000 0.264 3 K C 0.401 176.976 176.600 -0.042 0.000 1.007 3 K CA -0.526 55.748 56.287 -0.022 0.000 0.941 3 K CB 1.111 33.614 32.500 0.004 0.000 0.966 3 K HN -0.059 nan 8.250 nan 0.000 0.480 4 N N 1.716 120.370 118.700 -0.077 0.000 2.529 4 N HA 0.317 5.057 4.740 -0.000 0.000 0.278 4 N C -0.847 174.485 175.510 -0.298 0.000 1.146 4 N CA -0.522 52.448 53.050 -0.132 0.000 0.980 4 N CB 0.472 38.894 38.487 -0.109 0.000 1.124 4 N HN 0.627 nan 8.380 nan 0.000 0.458 5 I N -1.148 119.206 120.570 -0.360 0.000 3.074 5 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 5 I C -1.206 174.616 176.117 -0.490 0.000 1.153 5 I CA -1.020 59.854 61.300 -0.711 0.000 0.993 5 I CB 2.062 39.850 38.000 -0.353 0.000 1.237 5 I HN 0.314 nan 8.210 nan 0.000 0.443 6 I N 5.066 125.315 120.570 -0.536 0.000 2.468 6 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 6 I C -0.358 175.807 176.117 0.081 0.000 1.038 6 I CA -0.401 60.831 61.300 -0.114 0.000 1.083 6 I CB 1.673 39.659 38.000 -0.024 0.000 1.223 6 I HN 0.619 nan 8.210 nan 0.000 0.443 7 I N 2.442 123.046 120.570 0.057 0.000 3.466 7 I HA 1.062 5.232 4.170 -0.000 0.000 0.311 7 I C 0.383 176.525 176.117 0.041 0.000 1.155 7 I CA -0.715 60.634 61.300 0.083 0.000 0.959 7 I CB 1.969 40.021 38.000 0.087 0.000 1.332 7 I HN 0.643 nan 8.210 nan 0.000 0.483 8 G N 0.633 109.436 108.800 0.006 0.000 2.512 8 G HA2 0.313 4.273 3.960 -0.000 0.000 0.210 8 G HA3 0.313 4.273 3.960 -0.000 0.000 0.210 8 G C -0.477 174.388 174.900 -0.058 0.000 1.295 8 G CA -0.070 44.998 45.100 -0.053 0.000 0.934 8 G HN 1.586 nan 8.290 nan 0.000 0.554 12 A N 4.174 126.988 122.820 -0.009 0.000 2.539 12 A HA 0.604 4.924 4.320 -0.000 0.000 0.306 12 A C 0.395 177.984 177.584 0.008 0.000 1.392 12 A CA -0.258 51.780 52.037 0.000 0.000 1.060 12 A CB -0.511 18.492 19.000 0.005 0.000 1.134 12 A HN 0.791 nan 8.150 nan 0.000 0.542 13 L N 3.652 124.884 121.223 0.016 0.000 2.455 13 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 13 L C 0.742 177.647 176.870 0.058 0.000 1.174 13 L CA -0.198 54.653 54.840 0.019 0.000 0.869 13 L CB 0.365 42.431 42.059 0.012 0.000 1.130 13 L HN 0.725 nan 8.230 nan 0.000 0.474 14 I N -0.424 120.166 120.570 0.034 0.000 2.882 14 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 14 I C 0.041 176.190 176.117 0.052 0.000 1.139 14 I CA -0.137 61.171 61.300 0.014 0.000 1.379 14 I CB 0.679 38.663 38.000 -0.026 0.000 1.410 14 I HN 0.416 nan 8.210 nan 0.000 0.594 15 T N 5.094 119.575 114.554 -0.121 0.000 2.788 15 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 15 T C -2.472 171.879 174.700 -0.581 0.000 1.009 15 T CA -1.066 60.834 62.100 -0.333 0.000 0.949 15 T CB 1.028 69.582 68.868 -0.524 0.000 0.946 15 T HN 0.542 nan 8.240 nan 0.000 0.453 16 P HA 0.449 nan 4.420 nan 0.000 0.279 16 P C -1.076 175.941 177.300 -0.472 0.000 1.239 16 P CA -0.561 62.333 63.100 -0.343 0.000 0.789 16 P CB 0.609 32.253 31.700 -0.093 0.000 0.933 17 F N 1.840 121.741 119.950 -0.081 0.000 2.492 17 F HA 0.596 5.123 4.527 -0.000 0.000 0.327 17 F C 0.921 176.690 175.800 -0.051 0.000 1.079 17 F CA -0.548 57.408 58.000 -0.072 0.000 0.967 17 F CB 2.081 41.032 39.000 -0.083 0.000 1.169 17 F HN 0.184 nan 8.300 nan 0.000 0.472 18 K N 1.491 121.999 120.400 0.179 0.000 2.541 18 K HA 0.381 4.701 4.320 -0.000 0.000 0.250 18 K C -0.712 175.928 176.600 0.067 0.000 0.950 18 K CA -0.489 55.853 56.287 0.091 0.000 0.805 18 K CB 0.612 33.147 32.500 0.059 0.000 1.166 18 K HN 0.716 nan 8.250 nan 0.000 0.430 19 N N 3.394 122.118 118.700 0.039 0.000 2.727 19 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 19 N C 0.434 175.941 175.510 -0.004 0.000 1.048 19 N CA 0.724 53.782 53.050 0.013 0.000 0.714 19 N CB -0.876 37.619 38.487 0.013 0.000 0.959 19 N HN 1.056 nan 8.380 nan 0.000 0.544 20 G N -1.402 107.383 108.800 -0.025 0.000 2.179 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 20 G C -0.001 174.852 174.900 -0.077 0.000 0.977 20 G CA 0.885 45.922 45.100 -0.106 0.000 0.641 20 G HN 0.467 nan 8.290 nan 0.000 0.533 21 K N -0.277 120.156 120.400 0.055 0.000 2.350 21 K HA 0.646 4.965 4.320 -0.000 0.000 0.241 21 K C 0.151 176.912 176.600 0.268 0.000 0.994 21 K CA -0.998 55.358 56.287 0.116 0.000 0.839 21 K CB 2.631 35.165 32.500 0.058 0.000 1.244 21 K HN 0.017 nan 8.250 nan 0.000 0.443 22 V N 2.094 122.135 119.914 0.211 0.000 2.540 22 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 22 V C 0.259 176.357 176.094 0.007 0.000 1.024 22 V CA 0.215 62.552 62.300 0.061 0.000 1.105 22 V CB 0.266 32.040 31.823 -0.082 0.000 0.938 22 V HN 0.647 nan 8.190 nan 0.000 0.482 23 D N 4.485 124.869 120.400 -0.026 0.000 2.435 23 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 23 D C 1.131 177.434 176.300 0.005 0.000 1.215 23 D CA 0.012 54.012 54.000 -0.000 0.000 0.947 23 D CB 0.750 41.555 40.800 0.008 0.000 1.048 23 D HN 0.668 nan 8.370 nan 0.000 0.512 24 E N 1.824 122.031 120.200 0.012 0.000 2.106 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 24 E C 1.363 178.009 176.600 0.076 0.000 0.984 24 E CA 0.877 57.304 56.400 0.045 0.000 0.806 24 E CB 0.295 30.011 29.700 0.027 0.000 0.750 24 E HN 0.456 nan 8.360 nan 0.000 0.458 25 Q N 0.278 120.099 119.800 0.035 0.000 2.119 25 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 25 Q C 2.175 178.179 176.000 0.007 0.000 0.972 25 Q CA 1.225 57.036 55.803 0.013 0.000 0.847 25 Q CB -0.275 28.456 28.738 -0.012 0.000 0.903 25 Q HN 0.066 nan 8.270 nan 0.000 0.433 26 S N -0.850 114.863 115.700 0.021 0.000 2.368 26 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 26 S C 1.752 176.403 174.600 0.084 0.000 1.029 26 S CA 0.685 58.899 58.200 0.024 0.000 0.988 26 S CB -0.357 62.862 63.200 0.032 0.000 0.838 26 S HN 0.482 nan 8.310 nan 0.000 0.462 27 Y N 2.224 122.497 120.300 -0.044 0.000 2.128 27 Y HA -0.064 4.486 4.550 -0.000 0.000 0.284 27 Y C 2.539 178.426 175.900 -0.021 0.000 1.154 27 Y CA 1.177 59.251 58.100 -0.043 0.000 1.149 27 Y CB -1.128 37.298 38.460 -0.057 0.000 0.976 27 Y HN 0.325 nan 8.280 nan 0.000 0.505 28 A N 0.150 122.996 122.820 0.044 0.000 1.902 28 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 28 A C 2.425 179.976 177.584 -0.054 0.000 1.181 28 A CA 1.838 53.851 52.037 -0.039 0.000 0.623 28 A CB -0.812 18.189 19.000 0.001 0.000 0.818 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 R N -0.414 120.063 120.500 -0.038 0.000 2.091 29 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 29 R C 1.999 178.350 176.300 0.086 0.000 1.136 29 R CA 1.604 57.678 56.100 -0.043 0.000 0.959 29 R CB -0.398 29.788 30.300 -0.191 0.000 0.856 29 R HN 0.552 nan 8.270 nan 0.000 0.437 30 L N 0.215 121.488 121.223 0.082 0.000 2.083 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 30 L C 2.385 179.238 176.870 -0.029 0.000 1.083 30 L CA 1.152 56.045 54.840 0.088 0.000 0.752 30 L CB -0.313 41.761 42.059 0.024 0.000 0.899 30 L HN 0.253 nan 8.230 nan 0.000 0.433 31 I N -0.108 120.381 120.570 -0.134 0.000 2.252 31 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 31 I C 2.689 178.764 176.117 -0.069 0.000 1.102 31 I CA 1.219 62.426 61.300 -0.155 0.000 1.385 31 I CB -0.289 37.564 38.000 -0.244 0.000 1.064 31 I HN 0.239 nan 8.210 nan 0.000 0.414 32 K N 1.419 121.797 120.400 -0.036 0.000 2.097 32 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 32 K C 2.356 178.969 176.600 0.021 0.000 1.049 32 K CA 1.434 57.718 56.287 -0.005 0.000 0.933 32 K CB -0.097 32.406 32.500 0.005 0.000 0.717 32 K HN 0.142 nan 8.250 nan 0.000 0.442 33 R N 0.183 120.718 120.500 0.059 0.000 2.096 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 33 R C 2.216 178.511 176.300 -0.009 0.000 1.127 33 R CA 1.459 57.588 56.100 0.050 0.000 0.968 33 R CB 0.005 30.346 30.300 0.067 0.000 0.861 33 R HN 0.268 nan 8.270 nan 0.000 0.440 34 Q N 0.543 120.329 119.800 -0.024 0.000 2.050 34 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 34 Q C 2.259 178.244 176.000 -0.024 0.000 0.980 34 Q CA 1.518 57.301 55.803 -0.034 0.000 0.840 34 Q CB -0.209 28.501 28.738 -0.046 0.000 0.898 34 Q HN 0.463 nan 8.270 nan 0.000 0.424 35 I N 1.035 121.591 120.570 -0.023 0.000 2.163 35 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 35 I C 1.938 178.046 176.117 -0.016 0.000 1.085 35 I CA 1.331 62.619 61.300 -0.019 0.000 1.347 35 I CB -0.265 37.723 38.000 -0.020 0.000 1.044 35 I HN 0.236 nan 8.210 nan 0.000 0.408 36 E N 0.426 120.619 120.200 -0.010 0.000 2.418 36 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 36 E C 0.711 177.301 176.600 -0.016 0.000 1.026 36 E CA 0.396 56.791 56.400 -0.009 0.000 0.862 36 E CB -0.057 29.645 29.700 0.004 0.000 0.799 36 E HN 0.488 nan 8.360 nan 0.000 0.518 37 N N -0.063 118.626 118.700 -0.018 0.000 2.321 37 N HA 0.069 4.809 4.740 -0.000 0.000 0.242 37 N C 0.395 175.896 175.510 -0.015 0.000 1.141 37 N CA 0.476 53.514 53.050 -0.020 0.000 0.864 37 N CB 1.571 40.042 38.487 -0.027 0.000 1.100 37 N HN 0.201 nan 8.380 nan 0.000 0.510 38 G N 0.761 109.550 108.800 -0.018 0.000 2.141 38 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 38 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 38 G C 0.076 174.991 174.900 0.025 0.000 0.982 38 G CA -0.407 44.684 45.100 -0.016 0.000 0.662 38 G HN 0.239 nan 8.290 nan 0.000 0.527 39 I N 1.258 121.838 120.570 0.018 0.000 2.575 39 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 39 I C 0.790 176.928 176.117 0.036 0.000 1.085 39 I CA -0.064 61.255 61.300 0.031 0.000 1.403 39 I CB 1.033 39.036 38.000 0.005 0.000 1.409 39 I HN 0.035 nan 8.210 nan 0.000 0.557 40 D N 4.063 124.498 120.400 0.058 0.000 2.355 40 D HA 0.232 4.872 4.640 -0.000 0.000 0.206 40 D C 0.464 176.781 176.300 0.029 0.000 1.010 40 D CA 0.616 54.650 54.000 0.056 0.000 0.875 40 D CB 1.119 41.976 40.800 0.094 0.000 0.966 40 D HN 0.613 nan 8.370 nan 0.000 0.512 41 A N 0.457 123.289 122.820 0.021 0.000 2.612 41 A HA 0.555 4.875 4.320 -0.000 0.000 0.293 41 A C -1.038 176.548 177.584 0.003 0.000 1.075 41 A CA -0.702 51.343 52.037 0.013 0.000 0.680 41 A CB 1.666 20.680 19.000 0.024 0.000 1.279 41 A HN -0.047 nan 8.150 nan 0.000 0.411 42 V N -1.215 118.697 119.914 -0.003 0.000 2.769 42 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 42 V C -0.762 175.336 176.094 0.007 0.000 1.061 42 V CA -0.776 61.516 62.300 -0.013 0.000 0.931 42 V CB 1.603 33.397 31.823 -0.048 0.000 1.010 42 V HN 0.870 nan 8.190 nan 0.000 0.433 43 V N 5.403 125.324 119.914 0.010 0.000 2.275 43 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 43 V C -2.149 173.980 176.094 0.057 0.000 1.028 43 V CA -1.382 60.939 62.300 0.034 0.000 0.810 43 V CB 1.139 32.972 31.823 0.015 0.000 1.043 43 V HN 0.895 nan 8.190 nan 0.000 0.453 44 P HA 0.210 nan 4.420 nan 0.000 0.278 44 P C 0.340 177.694 177.300 0.090 0.000 1.238 44 P CA 0.341 63.534 63.100 0.155 0.000 0.794 44 P CB 1.604 33.425 31.700 0.202 0.000 0.955 45 V N -1.295 118.641 119.914 0.036 0.000 5.820 45 V HA -0.185 3.935 4.120 -0.000 0.000 0.300 45 V C 0.256 176.324 176.094 -0.042 0.000 0.585 45 V CA 1.105 63.342 62.300 -0.105 0.000 0.629 45 V CB -2.481 29.101 31.823 -0.402 0.000 0.291 45 V HN 0.896 nan 8.190 nan 0.000 0.887 46 G N 0.664 109.479 108.800 0.025 0.000 2.702 46 G HA2 0.562 4.522 3.960 -0.000 0.000 0.254 46 G HA3 0.562 4.522 3.960 -0.000 0.000 0.254 46 G C 0.616 175.559 174.900 0.071 0.000 1.380 46 G CA 0.209 45.352 45.100 0.070 0.000 1.042 46 G HN 0.638 nan 8.290 nan 0.000 0.557 47 T N 0.303 114.929 114.554 0.120 0.000 2.746 47 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 47 T C 2.550 177.300 174.700 0.084 0.000 1.039 47 T CA 2.074 64.238 62.100 0.108 0.000 1.142 47 T CB -0.473 68.498 68.868 0.172 0.000 0.866 47 T HN 0.406 nan 8.240 nan 0.000 0.444 48 T N 1.040 115.643 114.554 0.081 0.000 2.881 48 T HA 0.016 4.366 4.350 -0.000 0.000 0.270 48 T C 1.969 176.696 174.700 0.045 0.000 1.068 48 T CA 1.106 63.241 62.100 0.060 0.000 1.131 48 T CB -0.420 68.476 68.868 0.045 0.000 0.871 48 T HN 0.516 nan 8.240 nan 0.000 0.479 49 G N 0.452 109.274 108.800 0.037 0.000 3.181 49 G HA2 0.193 4.153 3.960 -0.000 0.000 0.219 49 G HA3 0.193 4.153 3.960 -0.000 0.000 0.219 49 G C 0.112 175.011 174.900 -0.002 0.000 1.182 49 G CA -0.300 44.803 45.100 0.005 0.000 0.791 49 G HN 0.544 nan 8.290 nan 0.000 0.537 50 E N -0.118 120.112 120.200 0.049 0.000 2.389 50 E HA -0.275 4.075 4.350 -0.000 0.000 0.243 50 E C 1.876 178.507 176.600 0.052 0.000 1.154 50 E CA 0.238 56.691 56.400 0.089 0.000 0.723 50 E CB -1.465 28.354 29.700 0.199 0.000 1.261 50 E HN 0.635 nan 8.360 nan 0.000 0.390 51 S N -0.879 114.824 115.700 0.005 0.000 2.387 51 S HA -0.259 4.211 4.470 -0.000 0.000 0.230 51 S C 2.153 176.751 174.600 -0.003 0.000 1.035 51 S CA 1.056 59.235 58.200 -0.035 0.000 1.014 51 S CB -0.165 63.014 63.200 -0.036 0.000 0.836 51 S HN 0.543 nan 8.310 nan 0.000 0.466 52 A N 1.896 124.710 122.820 -0.010 0.000 1.978 52 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 52 A C 2.417 180.002 177.584 0.003 0.000 1.170 52 A CA 2.037 54.059 52.037 -0.026 0.000 0.636 52 A CB -1.213 17.744 19.000 -0.071 0.000 0.810 52 A HN 0.833 nan 8.150 nan 0.000 0.448 53 T N -3.180 111.392 114.554 0.030 0.000 3.054 53 T HA 0.515 4.865 4.350 -0.000 0.000 0.255 53 T C 0.355 175.084 174.700 0.048 0.000 1.035 53 T CA -0.382 61.735 62.100 0.029 0.000 0.941 53 T CB -0.308 68.575 68.868 0.025 0.000 1.026 53 T HN 0.183 nan 8.240 nan 0.000 0.533 54 L N 3.111 124.375 121.223 0.067 0.000 2.418 54 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 54 L C 1.181 178.093 176.870 0.069 0.000 1.143 54 L CA -0.899 53.986 54.840 0.076 0.000 0.809 54 L CB 1.008 43.092 42.059 0.042 0.000 1.124 54 L HN 0.301 nan 8.230 nan 0.000 0.456 55 T N -3.268 111.328 114.554 0.070 0.000 2.816 55 T HA 0.040 4.390 4.350 -0.000 0.000 0.282 55 T C 0.995 175.770 174.700 0.125 0.000 0.993 55 T CA -0.265 61.885 62.100 0.083 0.000 0.994 55 T CB 0.874 69.781 68.868 0.065 0.000 1.025 55 T HN 0.637 nan 8.240 nan 0.000 0.529 56 H N 0.323 119.403 119.070 0.017 0.000 2.352 56 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 56 H C 2.023 177.374 175.328 0.038 0.000 1.097 56 H CA 2.191 58.218 56.048 -0.035 0.000 1.311 56 H CB -0.065 29.618 29.762 -0.132 0.000 1.377 56 H HN 0.646 nan 8.280 nan 0.000 0.504 57 E N 0.589 120.804 120.200 0.024 0.000 2.110 57 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 57 E C 2.178 178.780 176.600 0.004 0.000 0.988 57 E CA 1.149 57.547 56.400 -0.003 0.000 0.804 57 E CB -0.111 29.613 29.700 0.040 0.000 0.745 57 E HN 0.697 nan 8.360 nan 0.000 0.458 58 E N -0.444 119.775 120.200 0.032 0.000 2.106 58 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 58 E C 2.040 178.666 176.600 0.043 0.000 0.984 58 E CA 0.712 57.125 56.400 0.021 0.000 0.806 58 E CB -0.202 29.518 29.700 0.034 0.000 0.750 58 E HN 0.446 nan 8.360 nan 0.000 0.458 59 H N 0.581 119.636 119.070 -0.024 0.000 2.352 59 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 59 H C 2.363 177.730 175.328 0.066 0.000 1.097 59 H CA 1.478 57.547 56.048 0.035 0.000 1.311 59 H CB 0.253 30.040 29.762 0.041 0.000 1.377 59 H HN -0.069 nan 8.280 nan 0.000 0.504 60 R N -0.238 120.380 120.500 0.197 0.000 2.070 60 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 60 R C 2.109 178.346 176.300 -0.105 0.000 1.137 60 R CA 2.036 58.086 56.100 -0.083 0.000 0.945 60 R CB -0.409 29.775 30.300 -0.193 0.000 0.845 60 R HN 0.313 nan 8.270 nan 0.000 0.430 61 T N 0.349 114.878 114.554 -0.042 0.000 2.665 61 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 61 T C 2.021 176.720 174.700 -0.001 0.000 1.035 61 T CA 1.619 63.703 62.100 -0.027 0.000 1.151 61 T CB -0.423 68.427 68.868 -0.029 0.000 0.862 61 T HN 0.418 nan 8.240 nan 0.000 0.438 62 C N 0.705 119.989 119.300 -0.027 0.000 2.429 62 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 62 C C 2.669 177.779 174.990 0.200 0.000 1.262 62 C CA 0.158 59.184 59.018 0.014 0.000 1.733 62 C CB -1.274 26.357 27.740 -0.182 0.000 2.010 62 C HN 0.545 nan 8.230 nan 0.000 0.483 63 I N 0.742 121.386 120.570 0.123 0.000 2.226 63 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 63 I C 2.544 178.697 176.117 0.061 0.000 1.100 63 I CA 1.590 62.949 61.300 0.099 0.000 1.374 63 I CB -0.585 37.439 38.000 0.040 0.000 1.057 63 I HN 0.447 nan 8.210 nan 0.000 0.413 64 E N 0.831 121.045 120.200 0.023 0.000 2.110 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 64 E C 2.265 178.898 176.600 0.055 0.000 0.988 64 E CA 1.226 57.644 56.400 0.029 0.000 0.804 64 E CB -0.056 29.652 29.700 0.012 0.000 0.745 64 E HN 0.507 nan 8.360 nan 0.000 0.458 65 I N 0.938 121.566 120.570 0.096 0.000 2.252 65 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 65 I C 2.523 178.680 176.117 0.067 0.000 1.102 65 I CA 0.785 62.153 61.300 0.112 0.000 1.385 65 I CB -0.243 37.892 38.000 0.224 0.000 1.064 65 I HN 0.073 nan 8.210 nan 0.000 0.414 66 A N 0.485 123.355 122.820 0.083 0.000 1.877 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 66 A C 2.439 180.024 177.584 0.002 0.000 1.186 66 A CA 1.757 53.795 52.037 0.002 0.000 0.620 66 A CB -0.975 18.042 19.000 0.028 0.000 0.822 66 A HN 0.221 nan 8.150 nan 0.000 0.443 67 V N 0.132 120.059 119.914 0.022 0.000 2.295 67 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 67 V C 2.644 178.742 176.094 0.005 0.000 1.049 67 V CA 2.516 64.824 62.300 0.012 0.000 1.024 67 V CB -0.737 31.096 31.823 0.017 0.000 0.648 67 V HN 0.761 nan 8.190 nan 0.000 0.447 68 E N 0.604 120.810 120.200 0.011 0.000 2.077 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 68 E C 2.133 178.731 176.600 -0.004 0.000 0.989 68 E CA 2.192 58.596 56.400 0.006 0.000 0.800 68 E CB -0.576 29.131 29.700 0.012 0.000 0.746 68 E HN 0.578 nan 8.360 nan 0.000 0.452 69 T N -0.654 113.894 114.554 -0.010 0.000 2.833 69 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 69 T C 1.831 176.517 174.700 -0.024 0.000 1.054 69 T CA 1.298 63.384 62.100 -0.023 0.000 1.135 69 T CB -0.444 68.396 68.868 -0.046 0.000 0.869 69 T HN 0.280 nan 8.240 nan 0.000 0.466 70 C N 1.206 120.493 119.300 -0.022 0.000 2.562 70 C HA 0.227 4.687 4.460 -0.000 0.000 0.266 70 C C 1.289 176.271 174.990 -0.014 0.000 1.382 70 C CA -0.859 58.148 59.018 -0.019 0.000 1.742 70 C CB -0.857 26.873 27.740 -0.017 0.000 1.812 70 C HN 0.453 nan 8.230 nan 0.000 0.559 71 K N 0.622 121.015 120.400 -0.011 0.000 2.436 71 K HA 0.333 4.653 4.320 -0.000 0.000 0.275 71 K C 1.224 177.817 176.600 -0.011 0.000 0.999 71 K CA 1.130 57.411 56.287 -0.010 0.000 0.980 71 K CB 0.100 32.595 32.500 -0.007 0.000 0.919 71 K HN 0.423 nan 8.250 nan 0.000 0.484 72 G N 1.308 110.101 108.800 -0.011 0.000 2.148 72 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 72 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 72 G C 0.121 175.013 174.900 -0.013 0.000 0.981 72 G CA 0.724 45.817 45.100 -0.011 0.000 0.670 72 G HN 0.770 nan 8.290 nan 0.000 0.528 73 T N -3.491 111.055 114.554 -0.014 0.000 2.838 73 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 73 T C 1.127 175.818 174.700 -0.014 0.000 1.113 73 T CA 0.168 62.259 62.100 -0.015 0.000 1.008 73 T CB 1.632 70.490 68.868 -0.016 0.000 1.259 73 T HN 0.507 nan 8.240 nan 0.000 0.520 74 K N 0.368 120.760 120.400 -0.015 0.000 2.486 74 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 74 K C 0.261 176.855 176.600 -0.009 0.000 1.033 74 K CA -0.025 56.255 56.287 -0.013 0.000 1.004 74 K CB -0.269 32.222 32.500 -0.014 0.000 0.798 74 K HN 0.367 nan 8.250 nan 0.000 0.495 75 V N 3.246 123.154 119.914 -0.009 0.000 2.585 75 V HA 0.035 4.155 4.120 -0.000 0.000 0.296 75 V C 0.284 176.375 176.094 -0.005 0.000 1.035 75 V CA -0.147 62.150 62.300 -0.006 0.000 1.084 75 V CB 0.660 32.477 31.823 -0.011 0.000 0.953 75 V HN 0.220 nan 8.190 nan 0.000 0.483 76 K N 3.224 123.623 120.400 -0.000 0.000 2.095 76 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 76 K C -0.774 175.831 176.600 0.008 0.000 0.977 76 K CA -0.687 55.601 56.287 0.002 0.000 0.900 76 K CB 2.173 34.674 32.500 0.001 0.000 1.060 76 K HN 0.392 nan 8.250 nan 0.000 0.449 77 V N 2.982 122.904 119.914 0.015 0.000 2.357 77 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 77 V C -0.583 175.539 176.094 0.046 0.000 1.018 77 V CA -0.889 61.427 62.300 0.027 0.000 0.841 77 V CB 1.226 33.065 31.823 0.028 0.000 0.991 77 V HN 0.481 nan 8.190 nan 0.000 0.437 78 L N 5.964 127.221 121.223 0.057 0.000 2.297 78 L HA 0.774 5.114 4.340 -0.000 0.000 0.277 78 L C 0.543 177.471 176.870 0.096 0.000 1.040 78 L CA 0.010 54.900 54.840 0.083 0.000 0.867 78 L CB 0.764 42.875 42.059 0.087 0.000 1.244 78 L HN 0.690 nan 8.230 nan 0.000 0.433 79 A N 3.639 126.531 122.820 0.119 0.000 2.401 79 A HA 0.606 4.926 4.320 -0.000 0.000 0.259 79 A C 0.699 178.399 177.584 0.193 0.000 1.103 79 A CA 0.060 52.192 52.037 0.160 0.000 0.789 79 A CB 0.174 19.282 19.000 0.180 0.000 1.035 79 A HN 0.844 nan 8.150 nan 0.000 0.491 80 G N 0.332 109.251 108.800 0.199 0.000 2.340 80 G HA2 0.510 4.470 3.960 -0.000 0.000 0.245 80 G HA3 0.510 4.470 3.960 -0.000 0.000 0.245 80 G C 0.484 175.587 174.900 0.338 0.000 1.294 80 G CA 0.445 45.678 45.100 0.221 0.000 0.896 80 G HN 1.734 nan 8.290 nan 0.000 0.522 81 A N 2.321 125.325 122.820 0.306 0.000 2.596 81 A HA 0.635 4.955 4.320 -0.000 0.000 0.276 81 A C 0.973 178.712 177.584 0.258 0.000 0.962 81 A CA 0.432 52.653 52.037 0.307 0.000 1.010 81 A CB 0.065 19.218 19.000 0.255 0.000 1.220 81 A HN 1.199 nan 8.150 nan 0.000 0.549 82 G N -0.245 108.724 108.800 0.282 0.000 2.507 82 G HA2 0.496 4.456 3.960 -0.000 0.000 0.271 82 G HA3 0.496 4.456 3.960 -0.000 0.000 0.271 82 G C -0.133 174.925 174.900 0.264 0.000 1.189 82 G CA 0.469 45.735 45.100 0.278 0.000 0.859 82 G HN 0.712 nan 8.290 nan 0.000 0.542 83 S N -0.874 114.944 115.700 0.196 0.000 2.570 83 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 83 S C 0.552 175.049 174.600 -0.172 0.000 1.149 83 S CA -0.563 57.694 58.200 0.094 0.000 0.837 83 S CB 1.390 64.611 63.200 0.035 0.000 1.124 83 S HN 0.737 nan 8.310 nan 0.000 0.465 84 N N 1.654 120.019 118.700 -0.558 0.000 2.398 84 N HA 0.215 4.955 4.740 -0.000 0.000 0.188 84 N C -0.016 175.296 175.510 -0.329 0.000 1.122 84 N CA 0.287 52.948 53.050 -0.649 0.000 0.866 84 N CB -0.010 37.902 38.487 -0.959 0.000 0.970 84 N HN 0.615 nan 8.380 nan 0.000 0.462 85 A N -0.337 122.356 122.820 -0.212 0.000 2.287 85 A HA 0.537 4.857 4.320 -0.000 0.000 0.317 85 A C 0.925 178.425 177.584 -0.139 0.000 1.220 85 A CA -0.626 51.292 52.037 -0.197 0.000 0.835 85 A CB 0.775 19.560 19.000 -0.358 0.000 1.180 85 A HN 0.138 nan 8.150 nan 0.000 0.500 86 T N 1.449 116.007 114.554 0.007 0.000 2.720 86 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 86 T C 1.734 176.392 174.700 -0.070 0.000 1.037 86 T CA 2.627 64.743 62.100 0.027 0.000 1.144 86 T CB -0.586 68.336 68.868 0.091 0.000 0.864 86 T HN 1.019 nan 8.240 nan 0.000 0.444 87 H N 1.194 120.257 119.070 -0.011 0.000 2.387 87 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 87 H C 2.011 177.326 175.328 -0.022 0.000 1.099 87 H CA 1.619 57.654 56.048 -0.022 0.000 1.315 87 H CB -0.445 29.306 29.762 -0.018 0.000 1.380 87 H HN 0.415 nan 8.280 nan 0.000 0.513 88 E N 0.699 120.597 120.200 -0.503 0.000 2.047 88 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 88 E C 2.596 179.131 176.600 -0.107 0.000 0.987 88 E CA 0.752 56.994 56.400 -0.264 0.000 0.799 88 E CB -0.180 29.343 29.700 -0.295 0.000 0.752 88 E HN 0.634 nan 8.360 nan 0.000 0.449 89 A N 1.017 123.779 122.820 -0.096 0.000 1.908 89 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 89 A C 2.497 180.055 177.584 -0.043 0.000 1.181 89 A CA 1.280 53.287 52.037 -0.049 0.000 0.627 89 A CB -0.739 18.186 19.000 -0.124 0.000 0.818 89 A HN 0.120 nan 8.150 nan 0.000 0.445 90 V N -0.168 119.707 119.914 -0.066 0.000 2.295 90 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 90 V C 2.828 178.939 176.094 0.029 0.000 1.049 90 V CA 2.058 64.345 62.300 -0.022 0.000 1.024 90 V CB -1.431 30.381 31.823 -0.018 0.000 0.648 90 V HN 0.621 nan 8.190 nan 0.000 0.447 91 G N -0.478 108.339 108.800 0.027 0.000 2.422 91 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 91 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 91 G C 1.593 176.549 174.900 0.093 0.000 1.146 91 G CA 0.888 46.018 45.100 0.050 0.000 0.769 91 G HN 0.468 nan 8.290 nan 0.000 0.547 92 L N 0.551 121.813 121.223 0.064 0.000 2.093 92 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 92 L C 3.394 180.404 176.870 0.234 0.000 1.085 92 L CA 0.870 55.786 54.840 0.127 0.000 0.755 92 L CB -0.355 41.759 42.059 0.092 0.000 0.904 92 L HN 0.302 nan 8.230 nan 0.000 0.435 93 A N 0.367 123.280 122.820 0.155 0.000 1.877 93 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 93 A C 2.321 179.991 177.584 0.143 0.000 1.186 93 A CA 1.749 53.871 52.037 0.142 0.000 0.620 93 A CB -0.341 18.714 19.000 0.091 0.000 0.822 93 A HN 0.313 nan 8.150 nan 0.000 0.443 94 K N -1.463 119.020 120.400 0.139 0.000 2.097 94 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 94 K C 1.778 178.481 176.600 0.171 0.000 1.049 94 K CA 1.530 57.891 56.287 0.122 0.000 0.933 94 K CB -0.350 32.211 32.500 0.102 0.000 0.717 94 K HN 0.553 nan 8.250 nan 0.000 0.442 95 F N 1.690 121.690 119.950 0.083 0.000 2.102 95 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 95 F C 2.152 178.077 175.800 0.208 0.000 1.105 95 F CA 1.417 59.513 58.000 0.159 0.000 1.239 95 F CB -0.325 38.762 39.000 0.144 0.000 0.991 95 F HN -0.041 nan 8.300 nan 0.000 0.474 96 A N 0.677 123.562 122.820 0.109 0.000 1.902 96 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 96 A C 2.367 179.941 177.584 -0.017 0.000 1.181 96 A CA 1.845 53.873 52.037 -0.014 0.000 0.623 96 A CB -0.931 18.147 19.000 0.131 0.000 0.818 96 A HN 0.500 nan 8.150 nan 0.000 0.443 97 K N -0.130 120.281 120.400 0.018 0.000 2.026 97 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 97 K C 2.086 178.644 176.600 -0.069 0.000 1.048 97 K CA 1.797 58.080 56.287 -0.007 0.000 0.929 97 K CB -0.240 32.267 32.500 0.012 0.000 0.713 97 K HN 0.638 nan 8.250 nan 0.000 0.439 98 E N -0.221 119.906 120.200 -0.121 0.000 2.160 98 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 98 E C 0.702 177.043 176.600 -0.432 0.000 0.991 98 E CA 1.393 57.629 56.400 -0.273 0.000 0.810 98 E CB -0.010 29.485 29.700 -0.341 0.000 0.742 98 E HN 0.527 nan 8.360 nan 0.000 0.466 99 H N -1.801 117.143 119.070 -0.211 0.000 2.519 99 H HA 0.289 4.845 4.556 -0.000 0.000 0.289 99 H C 0.738 175.988 175.328 -0.131 0.000 1.040 99 H CA 0.484 56.403 56.048 -0.214 0.000 1.165 99 H CB 1.177 30.706 29.762 -0.387 0.000 1.462 99 H HN 0.349 nan 8.280 nan 0.000 0.555 100 G N -0.045 108.733 108.800 -0.037 0.000 2.159 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 100 G C 0.538 175.436 174.900 -0.002 0.000 0.986 100 G CA -0.127 44.962 45.100 -0.019 0.000 0.651 100 G HN 0.649 nan 8.290 nan 0.000 0.523 101 A N 0.217 123.041 122.820 0.006 0.000 2.498 101 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 101 A C 1.222 178.818 177.584 0.021 0.000 1.068 101 A CA 0.954 53.007 52.037 0.026 0.000 0.766 101 A CB 0.276 19.305 19.000 0.049 0.000 1.003 101 A HN 0.252 nan 8.150 nan 0.000 0.497 102 D N 0.992 121.406 120.400 0.022 0.000 2.249 102 D HA 0.183 4.823 4.640 -0.000 0.000 0.205 102 D C 0.901 177.212 176.300 0.019 0.000 0.962 102 D CA 1.679 55.685 54.000 0.010 0.000 0.860 102 D CB 0.399 41.199 40.800 0.000 0.000 0.955 102 D HN 0.744 nan 8.370 nan 0.000 0.505 103 G N 0.387 109.217 108.800 0.051 0.000 2.550 103 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 103 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 103 G C -1.543 173.428 174.900 0.119 0.000 1.402 103 G CA -0.794 44.358 45.100 0.086 0.000 0.784 103 G HN 0.088 nan 8.290 nan 0.000 0.482 104 I N -1.940 118.721 120.570 0.152 0.000 2.689 104 I HA 0.853 5.023 4.170 -0.000 0.000 0.299 104 I C -1.305 174.913 176.117 0.169 0.000 1.059 104 I CA -1.334 60.063 61.300 0.161 0.000 1.055 104 I CB 2.318 40.416 38.000 0.164 0.000 1.243 104 I HN 0.476 nan 8.210 nan 0.000 0.425 105 L N 4.031 125.351 121.223 0.163 0.000 2.282 105 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 105 L C -0.362 176.646 176.870 0.230 0.000 1.033 105 L CA 0.350 55.281 54.840 0.152 0.000 0.807 105 L CB 1.540 43.652 42.059 0.089 0.000 1.209 105 L HN 0.753 nan 8.230 nan 0.000 0.423 106 S N 4.358 120.228 115.700 0.282 0.000 2.718 106 S HA 0.405 4.875 4.470 -0.000 0.000 0.294 106 S C -0.754 174.135 174.600 0.482 0.000 1.157 106 S CA -0.517 57.909 58.200 0.376 0.000 1.121 106 S CB 0.868 64.316 63.200 0.413 0.000 1.015 106 S HN 0.606 nan 8.310 nan 0.000 0.479 107 V N 5.255 125.430 119.914 0.434 0.000 2.740 107 V HA 0.564 4.684 4.120 -0.000 0.000 0.303 107 V C 0.832 177.099 176.094 0.288 0.000 1.054 107 V CA 0.160 62.663 62.300 0.339 0.000 1.106 107 V CB 0.650 32.620 31.823 0.245 0.000 0.957 107 V HN 1.019 nan 8.190 nan 0.000 0.486 108 A N 8.288 131.232 122.820 0.208 0.000 2.540 108 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 108 A C -2.232 175.325 177.584 -0.045 0.000 1.061 108 A CA -0.916 51.192 52.037 0.118 0.000 0.758 108 A CB -0.496 18.562 19.000 0.097 0.000 0.991 108 A HN 0.812 nan 8.150 nan 0.000 0.502 109 P HA 0.085 nan 4.420 nan 0.000 0.258 109 P C -0.876 176.260 177.300 -0.273 0.000 1.172 109 P CA 0.895 63.722 63.100 -0.455 0.000 0.762 109 P CB -0.164 31.182 31.700 -0.591 0.000 0.764 110 Y N 2.424 122.699 120.300 -0.042 0.000 2.335 110 Y HA 0.367 4.917 4.550 -0.000 0.000 0.323 110 Y C 1.478 177.445 175.900 0.111 0.000 1.224 110 Y CA -1.118 56.991 58.100 0.016 0.000 1.241 110 Y CB 0.170 38.647 38.460 0.029 0.000 1.235 110 Y HN 0.537 nan 8.280 nan 0.000 0.492 111 Y N 1.265 121.623 120.300 0.096 0.000 2.865 111 Y HA -0.446 4.104 4.550 -0.000 0.000 0.480 111 Y C 1.187 177.077 175.900 -0.016 0.000 1.252 111 Y CA 2.269 60.404 58.100 0.058 0.000 2.596 111 Y CB -1.509 37.028 38.460 0.127 0.000 0.917 111 Y HN 0.816 nan 8.280 nan 0.000 0.522 112 N N 1.279 119.928 118.700 -0.084 0.000 2.336 112 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 112 N C -0.069 175.344 175.510 -0.161 0.000 1.113 112 N CA 0.964 53.919 53.050 -0.159 0.000 0.858 112 N CB -0.191 38.256 38.487 -0.066 0.000 0.970 112 N HN 0.570 nan 8.380 nan 0.000 0.471 113 K N 0.763 121.076 120.400 -0.145 0.000 3.451 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.273 113 K C -2.099 174.441 176.600 -0.099 0.000 0.944 113 K CA 0.363 56.581 56.287 -0.115 0.000 0.734 113 K CB -1.333 31.096 32.500 -0.118 0.000 1.437 113 K HN 0.479 nan 8.250 nan 0.000 0.454 114 P HA -0.039 nan 4.420 nan 0.000 0.270 114 P C 0.394 177.662 177.300 -0.052 0.000 1.223 114 P CA 0.016 63.062 63.100 -0.089 0.000 0.785 114 P CB 0.578 32.201 31.700 -0.128 0.000 0.923 115 T N -1.066 113.471 114.554 -0.030 0.000 2.754 115 T HA 0.050 4.400 4.350 -0.000 0.000 0.286 115 T C 1.446 176.155 174.700 0.016 0.000 0.997 115 T CA -0.440 61.654 62.100 -0.009 0.000 0.982 115 T CB 0.301 69.166 68.868 -0.004 0.000 1.027 115 T HN 0.291 nan 8.240 nan 0.000 0.529 116 Q N 0.014 119.829 119.800 0.027 0.000 2.135 116 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 116 Q C 2.238 178.296 176.000 0.097 0.000 0.981 116 Q CA 1.827 57.665 55.803 0.059 0.000 0.856 116 Q CB -0.639 28.123 28.738 0.039 0.000 0.902 116 Q HN 0.881 nan 8.270 nan 0.000 0.425 117 Q N 0.251 120.092 119.800 0.068 0.000 2.084 117 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 117 Q C 1.965 178.049 176.000 0.140 0.000 0.978 117 Q CA 1.941 57.802 55.803 0.097 0.000 0.844 117 Q CB -0.781 27.987 28.738 0.049 0.000 0.898 117 Q HN 0.391 nan 8.270 nan 0.000 0.426 118 G N 0.333 109.181 108.800 0.080 0.000 2.408 118 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 118 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 118 G C 1.361 176.303 174.900 0.070 0.000 1.150 118 G CA 0.816 45.950 45.100 0.057 0.000 0.776 118 G HN 0.379 nan 8.290 nan 0.000 0.542 119 L N -0.984 120.288 121.223 0.081 0.000 2.046 119 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 119 L C 2.560 179.581 176.870 0.251 0.000 1.077 119 L CA 1.282 56.191 54.840 0.115 0.000 0.747 119 L CB -0.490 41.663 42.059 0.157 0.000 0.896 119 L HN 0.304 nan 8.230 nan 0.000 0.432 120 Y N 1.248 121.636 120.300 0.147 0.000 2.097 120 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 120 Y C 2.506 178.491 175.900 0.141 0.000 1.152 120 Y CA 1.925 60.118 58.100 0.155 0.000 1.136 120 Y CB -0.178 38.339 38.460 0.095 0.000 0.975 120 Y HN 0.185 nan 8.280 nan 0.000 0.498 121 E N -1.372 118.898 120.200 0.117 0.000 2.110 121 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 121 E C 1.987 178.573 176.600 -0.023 0.000 0.988 121 E CA 1.266 57.675 56.400 0.014 0.000 0.804 121 E CB -0.403 29.357 29.700 0.100 0.000 0.745 121 E HN 0.645 nan 8.360 nan 0.000 0.458 122 H N -0.037 118.970 119.070 -0.105 0.000 2.267 122 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 122 H C 1.608 176.816 175.328 -0.201 0.000 1.080 122 H CA 1.945 57.873 56.048 -0.201 0.000 1.278 122 H CB -0.194 29.364 29.762 -0.340 0.000 1.365 122 H HN 0.137 nan 8.280 nan 0.000 0.489 123 Y N 0.636 120.906 120.300 -0.049 0.000 2.314 123 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 123 Y C 2.674 178.465 175.900 -0.181 0.000 1.129 123 Y CA 1.246 59.275 58.100 -0.118 0.000 1.201 123 Y CB -0.232 38.215 38.460 -0.021 0.000 0.999 123 Y HN 0.229 nan 8.280 nan 0.000 0.541 124 K N 0.325 120.646 120.400 -0.132 0.000 2.057 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 124 K C 2.240 178.775 176.600 -0.108 0.000 1.049 124 K CA 1.225 57.392 56.287 -0.200 0.000 0.931 124 K CB -0.227 32.042 32.500 -0.385 0.000 0.714 124 K HN 0.253 nan 8.250 nan 0.000 0.440 125 A N 1.275 124.028 122.820 -0.111 0.000 1.902 125 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 125 A C 2.077 179.613 177.584 -0.080 0.000 1.181 125 A CA 1.351 53.336 52.037 -0.086 0.000 0.623 125 A CB -0.484 18.462 19.000 -0.090 0.000 0.818 125 A HN 0.330 nan 8.150 nan 0.000 0.443 126 I N -0.228 120.274 120.570 -0.114 0.000 2.179 126 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 126 I C 2.978 179.094 176.117 -0.002 0.000 1.088 126 I CA 1.144 62.404 61.300 -0.067 0.000 1.357 126 I CB -0.320 37.639 38.000 -0.069 0.000 1.051 126 I HN 0.342 nan 8.210 nan 0.000 0.409 127 A N -0.034 122.793 122.820 0.012 0.000 1.933 127 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 127 A C 2.232 179.818 177.584 0.004 0.000 1.175 127 A CA 1.559 53.607 52.037 0.020 0.000 0.628 127 A CB -0.631 18.375 19.000 0.010 0.000 0.814 127 A HN 0.490 nan 8.150 nan 0.000 0.444 128 Q N 0.016 119.809 119.800 -0.012 0.000 2.291 128 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 128 Q C 2.165 178.165 176.000 -0.001 0.000 0.970 128 Q CA 1.437 57.234 55.803 -0.009 0.000 0.876 128 Q CB -0.162 28.566 28.738 -0.016 0.000 0.935 128 Q HN 0.856 nan 8.270 nan 0.000 0.455 129 S N -0.919 114.783 115.700 0.002 0.000 2.527 129 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 129 S C 0.691 175.303 174.600 0.019 0.000 0.985 129 S CA 0.077 58.283 58.200 0.010 0.000 0.921 129 S CB 0.024 63.231 63.200 0.011 0.000 0.772 129 S HN 0.173 nan 8.310 nan 0.000 0.529 130 V N -1.009 118.918 119.914 0.022 0.000 3.130 130 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 130 V C -0.917 175.189 176.094 0.019 0.000 1.158 130 V CA -0.591 61.724 62.300 0.025 0.000 1.029 130 V CB 1.962 33.808 31.823 0.039 0.000 1.057 130 V HN 0.193 nan 8.190 nan 0.000 0.436 131 D N 0.925 121.334 120.400 0.014 0.000 2.463 131 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 131 D C 0.421 176.726 176.300 0.008 0.000 1.174 131 D CA 0.035 54.040 54.000 0.007 0.000 0.829 131 D CB -0.035 40.765 40.800 -0.001 0.000 0.993 131 D HN 0.884 nan 8.370 nan 0.000 0.497 132 I N -4.033 116.549 120.570 0.020 0.000 2.822 132 I HA 0.668 4.838 4.170 -0.000 0.000 0.312 132 I C -2.683 173.461 176.117 0.047 0.000 1.011 132 I CA -2.970 58.343 61.300 0.021 0.000 1.105 132 I CB 1.478 39.493 38.000 0.026 0.000 1.291 132 I HN -0.402 nan 8.210 nan 0.000 0.474 133 P HA 0.174 nan 4.420 nan 0.000 0.269 133 P C -0.919 176.526 177.300 0.242 0.000 1.209 133 P CA -0.093 63.076 63.100 0.115 0.000 0.776 133 P CB 0.893 32.536 31.700 -0.096 0.000 0.876 134 V N 4.241 124.342 119.914 0.312 0.000 2.487 134 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 134 V C -0.223 175.930 176.094 0.098 0.000 1.028 134 V CA -0.628 61.796 62.300 0.206 0.000 0.860 134 V CB 1.646 33.544 31.823 0.125 0.000 0.991 134 V HN 0.342 nan 8.190 nan 0.000 0.427 135 L N 6.203 127.435 121.223 0.016 0.000 2.287 135 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 135 L C -0.196 176.610 176.870 -0.107 0.000 1.022 135 L CA 0.141 54.836 54.840 -0.242 0.000 0.814 135 L CB 1.102 43.034 42.059 -0.212 0.000 1.217 135 L HN 0.516 nan 8.230 nan 0.000 0.420 136 L N 4.506 125.611 121.223 -0.196 0.000 2.473 136 L HA 0.160 4.500 4.340 -0.000 0.000 0.268 136 L C -0.930 175.976 176.870 0.060 0.000 1.215 136 L CA -0.159 54.567 54.840 -0.189 0.000 0.823 136 L CB 0.188 42.026 42.059 -0.368 0.000 1.099 136 L HN 0.544 nan 8.230 nan 0.000 0.483 137 Y N 2.150 122.456 120.300 0.011 0.000 2.322 137 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 137 Y C -0.907 175.045 175.900 0.086 0.000 1.027 137 Y CA -1.896 56.236 58.100 0.054 0.000 1.179 137 Y CB 1.268 39.786 38.460 0.097 0.000 1.136 137 Y HN 0.546 nan 8.280 nan 0.000 0.449 138 N N 4.232 123.045 118.700 0.188 0.000 2.437 138 N HA 0.505 5.245 4.740 -0.000 0.000 0.259 138 N C -1.759 173.705 175.510 -0.077 0.000 0.983 138 N CA -0.169 52.887 53.050 0.010 0.000 0.937 138 N CB 1.422 39.937 38.487 0.047 0.000 1.122 138 N HN 0.424 nan 8.380 nan 0.000 0.499 139 V N 6.913 126.699 119.914 -0.213 0.000 2.670 139 V HA 0.405 4.525 4.120 -0.000 0.000 0.258 139 V C -2.151 173.884 176.094 -0.098 0.000 0.906 139 V CA -1.465 60.735 62.300 -0.167 0.000 0.887 139 V CB 1.488 33.115 31.823 -0.327 0.000 1.059 139 V HN 0.613 nan 8.190 nan 0.000 0.484 140 P HA -0.007 nan 4.420 nan 0.000 0.220 140 P C 1.653 178.944 177.300 -0.015 0.000 1.148 140 P CA 1.686 64.770 63.100 -0.026 0.000 0.803 140 P CB 0.194 31.885 31.700 -0.015 0.000 0.782 141 G N -0.395 108.398 108.800 -0.013 0.000 2.448 141 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 141 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 141 G C 1.666 176.570 174.900 0.006 0.000 1.127 141 G CA 0.441 45.541 45.100 -0.001 0.000 0.766 141 G HN 0.271 nan 8.290 nan 0.000 0.552 142 R N -0.846 119.652 120.500 -0.003 0.000 2.307 142 R HA 0.103 4.443 4.340 -0.000 0.000 0.200 142 R C 2.472 178.788 176.300 0.027 0.000 0.893 142 R CA 1.006 57.108 56.100 0.004 0.000 1.042 142 R CB 0.352 30.646 30.300 -0.009 0.000 1.059 142 R HN 0.438 nan 8.270 nan 0.000 0.530 143 T N -4.176 110.395 114.554 0.027 0.000 3.023 143 T HA 0.175 4.525 4.350 -0.000 0.000 0.249 143 T C 1.493 176.232 174.700 0.065 0.000 1.050 143 T CA 0.687 62.838 62.100 0.085 0.000 1.088 143 T CB 0.818 69.714 68.868 0.046 0.000 0.946 143 T HN 0.245 nan 8.240 nan 0.000 0.480 144 G N 1.127 109.942 108.800 0.025 0.000 2.159 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 144 G C 0.362 175.252 174.900 -0.018 0.000 0.977 144 G CA 0.398 45.498 45.100 0.002 0.000 0.652 144 G HN 1.499 nan 8.290 nan 0.000 0.531 145 C N -1.499 117.792 119.300 -0.015 0.000 3.236 145 C HA 0.937 5.397 4.460 -0.000 0.000 0.312 145 C C -0.551 174.433 174.990 -0.011 0.000 1.374 145 C CA -0.807 58.199 59.018 -0.021 0.000 1.455 145 C CB 1.872 29.591 27.740 -0.035 0.000 1.834 145 C HN 0.878 nan 8.230 nan 0.000 0.460 146 E N 0.731 120.929 120.200 -0.003 0.000 2.256 146 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 146 E C -1.215 175.401 176.600 0.027 0.000 0.877 146 E CA -0.514 55.890 56.400 0.007 0.000 0.757 146 E CB 1.225 30.925 29.700 0.001 0.000 1.183 146 E HN 0.690 nan 8.360 nan 0.000 0.418 147 I N 4.043 124.642 120.570 0.047 0.000 2.379 147 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 147 I C 0.606 176.747 176.117 0.041 0.000 1.063 147 I CA -0.461 60.882 61.300 0.072 0.000 1.351 147 I CB 0.759 38.819 38.000 0.100 0.000 1.410 147 I HN 0.530 nan 8.210 nan 0.000 0.505 148 S N 3.304 119.026 115.700 0.036 0.000 2.600 148 S HA 0.122 4.592 4.470 -0.000 0.000 0.265 148 S C 1.166 175.771 174.600 0.007 0.000 1.325 148 S CA -0.458 57.750 58.200 0.013 0.000 1.002 148 S CB 1.199 64.403 63.200 0.006 0.000 0.921 148 S HN 0.657 nan 8.310 nan 0.000 0.554 149 T N 1.213 115.758 114.554 -0.013 0.000 2.746 149 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 149 T C 1.176 175.859 174.700 -0.028 0.000 1.039 149 T CA 1.977 64.061 62.100 -0.026 0.000 1.142 149 T CB -0.719 68.121 68.868 -0.046 0.000 0.866 149 T HN 0.739 nan 8.240 nan 0.000 0.444 150 D N 0.467 120.844 120.400 -0.037 0.000 2.117 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 150 D C 2.323 178.632 176.300 0.014 0.000 0.987 150 D CA 1.149 55.130 54.000 -0.032 0.000 0.829 150 D CB -0.274 40.498 40.800 -0.047 0.000 0.961 150 D HN 0.297 nan 8.370 nan 0.000 0.460 151 T N 0.040 114.618 114.554 0.039 0.000 2.777 151 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 151 T C 2.112 176.889 174.700 0.128 0.000 1.040 151 T CA 0.564 62.727 62.100 0.104 0.000 1.141 151 T CB -0.178 68.766 68.868 0.126 0.000 0.868 151 T HN 0.152 nan 8.240 nan 0.000 0.444 152 I N 0.652 121.264 120.570 0.071 0.000 2.163 152 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 152 I C 2.248 178.418 176.117 0.088 0.000 1.085 152 I CA 1.376 62.704 61.300 0.046 0.000 1.347 152 I CB -0.368 37.630 38.000 -0.004 0.000 1.044 152 I HN 0.217 nan 8.210 nan 0.000 0.408 153 I N 0.491 121.103 120.570 0.069 0.000 2.226 153 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 153 I C 2.628 178.853 176.117 0.179 0.000 1.100 153 I CA 1.371 62.733 61.300 0.103 0.000 1.374 153 I CB -0.396 37.632 38.000 0.047 0.000 1.057 153 I HN 0.208 nan 8.210 nan 0.000 0.413 154 K N 1.322 121.811 120.400 0.148 0.000 2.057 154 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 154 K C 2.199 178.967 176.600 0.280 0.000 1.049 154 K CA 1.321 57.713 56.287 0.175 0.000 0.931 154 K CB -0.040 32.518 32.500 0.096 0.000 0.714 154 K HN 0.248 nan 8.250 nan 0.000 0.440 155 L N 0.062 121.459 121.223 0.290 0.000 2.017 155 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 155 L C 2.390 179.355 176.870 0.159 0.000 1.073 155 L CA 1.272 56.239 54.840 0.211 0.000 0.745 155 L CB -0.478 41.651 42.059 0.115 0.000 0.894 155 L HN 0.210 nan 8.230 nan 0.000 0.432 156 F N 0.823 120.798 119.950 0.041 0.000 2.126 156 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 156 F C 2.640 178.472 175.800 0.053 0.000 1.096 156 F CA 1.632 59.652 58.000 0.032 0.000 1.255 156 F CB -0.098 38.914 39.000 0.020 0.000 0.997 156 F HN -0.123 nan 8.300 nan 0.000 0.479 157 R N -0.326 120.278 120.500 0.173 0.000 2.153 157 R HA -0.065 4.275 4.340 -0.000 0.000 0.218 157 R C 1.367 177.677 176.300 0.018 0.000 1.072 157 R CA 1.266 57.411 56.100 0.076 0.000 0.990 157 R CB -0.234 30.163 30.300 0.162 0.000 0.889 157 R HN 0.282 nan 8.270 nan 0.000 0.452 158 D N -0.820 119.621 120.400 0.069 0.000 2.301 158 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 158 D C -0.089 176.224 176.300 0.022 0.000 0.979 158 D CA 0.598 54.648 54.000 0.083 0.000 0.874 158 D CB 0.381 41.310 40.800 0.214 0.000 0.968 158 D HN 0.097 nan 8.370 nan 0.000 0.510 159 C N 1.952 121.240 119.300 -0.020 0.000 2.301 159 C HA 0.261 4.721 4.460 -0.000 0.000 0.323 159 C C 1.734 176.668 174.990 -0.094 0.000 1.265 159 C CA -1.187 57.805 59.018 -0.045 0.000 1.503 159 C CB 1.792 29.510 27.740 -0.037 0.000 2.195 159 C HN 0.209 nan 8.230 nan 0.000 0.477 160 E N 3.027 123.179 120.200 -0.080 0.000 2.097 160 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 160 E C 1.532 178.079 176.600 -0.087 0.000 1.000 160 E CA 1.799 58.138 56.400 -0.103 0.000 0.804 160 E CB 0.102 29.765 29.700 -0.061 0.000 0.740 160 E HN 0.870 nan 8.360 nan 0.000 0.454 161 N N 0.267 118.948 118.700 -0.031 0.000 2.336 161 N HA -0.005 4.735 4.740 -0.000 0.000 0.189 161 N C 0.652 176.222 175.510 0.099 0.000 1.113 161 N CA 0.020 53.086 53.050 0.027 0.000 0.858 161 N CB -0.142 38.365 38.487 0.033 0.000 0.970 161 N HN 0.116 nan 8.380 nan 0.000 0.471 162 I N 2.248 122.844 120.570 0.043 0.000 2.363 162 I HA 0.016 4.186 4.170 -0.000 0.000 0.292 162 I C 0.462 176.672 176.117 0.154 0.000 1.075 162 I CA -0.595 60.747 61.300 0.071 0.000 1.333 162 I CB 0.338 38.343 38.000 0.008 0.000 1.415 162 I HN 0.122 nan 8.210 nan 0.000 0.502 163 Y N 4.621 124.997 120.300 0.127 0.000 2.445 163 Y HA 0.689 5.239 4.550 -0.000 0.000 0.247 163 Y C 0.658 176.754 175.900 0.327 0.000 1.129 163 Y CA -0.126 58.127 58.100 0.255 0.000 1.251 163 Y CB 0.398 38.941 38.460 0.138 0.000 1.176 163 Y HN 0.490 nan 8.280 nan 0.000 0.522 164 G N 0.062 108.719 108.800 -0.237 0.000 2.336 164 G HA2 0.384 4.344 3.960 -0.000 0.000 0.286 164 G HA3 0.384 4.344 3.960 -0.000 0.000 0.286 164 G C -2.191 172.538 174.900 -0.286 0.000 1.269 164 G CA -0.171 44.778 45.100 -0.252 0.000 0.873 164 G HN 0.438 nan 8.290 nan 0.000 0.494 165 V N 0.013 119.800 119.914 -0.212 0.000 2.808 165 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 165 V C -0.688 175.353 176.094 -0.088 0.000 1.099 165 V CA -0.860 61.359 62.300 -0.136 0.000 0.920 165 V CB 1.794 33.566 31.823 -0.086 0.000 1.014 165 V HN 0.925 nan 8.190 nan 0.000 0.425 166 K N 4.853 125.230 120.400 -0.039 0.000 2.285 166 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 166 K C -0.543 176.122 176.600 0.107 0.000 1.072 166 K CA -0.365 55.913 56.287 -0.015 0.000 0.913 166 K CB 0.709 33.128 32.500 -0.136 0.000 1.067 166 K HN 0.660 nan 8.250 nan 0.000 0.479 167 E N 2.843 123.079 120.200 0.060 0.000 2.134 167 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 167 E C -1.084 175.569 176.600 0.089 0.000 0.959 167 E CA -0.365 56.080 56.400 0.076 0.000 0.783 167 E CB 1.848 31.560 29.700 0.019 0.000 1.095 167 E HN 0.650 nan 8.360 nan 0.000 0.399 168 A N 2.344 125.244 122.820 0.134 0.000 3.204 168 A HA 0.287 4.607 4.320 -0.000 0.000 0.327 168 A C 0.446 178.053 177.584 0.037 0.000 0.998 168 A CA -0.437 51.660 52.037 0.100 0.000 0.891 168 A CB -0.107 19.026 19.000 0.222 0.000 1.061 168 A HN 0.426 nan 8.150 nan 0.000 0.478 169 S N -0.865 114.841 115.700 0.010 0.000 2.847 169 S HA 0.408 4.878 4.470 -0.000 0.000 0.254 169 S C 1.107 175.698 174.600 -0.015 0.000 1.039 169 S CA 0.546 58.744 58.200 -0.004 0.000 1.113 169 S CB -0.149 63.052 63.200 0.001 0.000 1.092 169 S HN 2.083 nan 8.310 nan 0.000 0.620 170 G N 2.330 111.116 108.800 -0.024 0.000 2.356 170 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.296 170 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.296 170 G C -0.173 174.717 174.900 -0.017 0.000 1.022 170 G CA 0.375 45.459 45.100 -0.026 0.000 0.961 170 G HN 0.650 nan 8.290 nan 0.000 0.510 171 N N -0.462 118.229 118.700 -0.015 0.000 2.727 171 N HA 0.318 5.058 4.740 -0.000 0.000 0.252 171 N C 0.992 176.492 175.510 -0.017 0.000 1.283 171 N CA -0.730 52.312 53.050 -0.013 0.000 0.782 171 N CB 0.637 39.118 38.487 -0.010 0.000 1.199 171 N HN 0.059 nan 8.380 nan 0.000 0.520 172 I N 1.282 121.840 120.570 -0.020 0.000 2.493 172 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 172 I C 1.851 177.954 176.117 -0.024 0.000 1.160 172 I CA 1.132 62.414 61.300 -0.029 0.000 1.445 172 I CB 0.010 37.989 38.000 -0.036 0.000 1.086 172 I HN 0.529 nan 8.210 nan 0.000 0.433 173 D N 0.608 120.998 120.400 -0.016 0.000 2.123 173 D HA -0.297 4.343 4.640 -0.000 0.000 0.196 173 D C 2.108 178.405 176.300 -0.004 0.000 0.992 173 D CA 1.349 55.343 54.000 -0.009 0.000 0.833 173 D CB -0.011 40.786 40.800 -0.004 0.000 0.954 173 D HN 0.393 nan 8.370 nan 0.000 0.455 174 K N -0.031 120.365 120.400 -0.007 0.000 2.097 174 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 174 K C 2.400 178.995 176.600 -0.009 0.000 1.050 174 K CA 1.165 57.449 56.287 -0.004 0.000 0.938 174 K CB -0.109 32.387 32.500 -0.007 0.000 0.718 174 K HN 0.206 nan 8.250 nan 0.000 0.442 175 C N 0.272 119.560 119.300 -0.020 0.000 2.413 175 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 175 C C 2.583 177.556 174.990 -0.029 0.000 1.248 175 C CA 0.514 59.513 59.018 -0.032 0.000 1.742 175 C CB -0.647 27.066 27.740 -0.045 0.000 2.017 175 C HN 0.313 nan 8.230 nan 0.000 0.481 176 V N 1.128 121.028 119.914 -0.024 0.000 2.295 176 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 176 V C 2.390 178.488 176.094 0.006 0.000 1.049 176 V CA 2.495 64.782 62.300 -0.021 0.000 1.024 176 V CB -0.764 31.047 31.823 -0.021 0.000 0.648 176 V HN 0.475 nan 8.190 nan 0.000 0.447 177 D N 0.212 120.637 120.400 0.042 0.000 2.106 177 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 177 D C 2.063 178.464 176.300 0.167 0.000 0.997 177 D CA 1.750 55.831 54.000 0.135 0.000 0.834 177 D CB -0.255 40.593 40.800 0.080 0.000 0.956 177 D HN 0.374 nan 8.370 nan 0.000 0.448 178 L N -0.236 121.019 121.223 0.053 0.000 1.994 178 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 178 L C 2.688 179.552 176.870 -0.010 0.000 1.071 178 L CA 0.820 55.667 54.840 0.012 0.000 0.745 178 L CB -0.316 41.720 42.059 -0.038 0.000 0.892 178 L HN 0.126 nan 8.230 nan 0.000 0.431 179 L N -1.035 120.168 121.223 -0.034 0.000 2.313 179 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 179 L C 2.687 179.518 176.870 -0.064 0.000 1.119 179 L CA 0.511 55.314 54.840 -0.062 0.000 0.809 179 L CB -0.570 41.451 42.059 -0.063 0.000 0.933 179 L HN 0.214 nan 8.230 nan 0.000 0.449 180 A N -0.344 122.434 122.820 -0.071 0.000 1.929 180 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 180 A C 1.840 179.273 177.584 -0.252 0.000 1.176 180 A CA 1.424 53.356 52.037 -0.175 0.000 0.628 180 A CB -0.532 18.318 19.000 -0.249 0.000 0.816 180 A HN 0.431 nan 8.150 nan 0.000 0.444 181 H N -2.187 116.860 119.070 -0.039 0.000 2.520 181 H HA 0.231 4.787 4.556 -0.000 0.000 0.279 181 H C 0.138 175.443 175.328 -0.038 0.000 0.990 181 H CA 1.170 57.200 56.048 -0.030 0.000 1.288 181 H CB 0.522 30.269 29.762 -0.024 0.000 1.446 181 H HN 0.426 nan 8.280 nan 0.000 0.538 182 E N 0.747 120.961 120.200 0.023 0.000 3.117 182 E HA 0.155 4.505 4.350 -0.000 0.000 0.262 182 E C -2.161 174.352 176.600 -0.144 0.000 1.202 182 E CA -2.091 54.269 56.400 -0.067 0.000 0.853 182 E CB 0.538 30.157 29.700 -0.135 0.000 1.426 182 E HN 0.056 nan 8.360 nan 0.000 0.387 183 P HA -0.068 nan 4.420 nan 0.000 0.230 183 P C 0.035 177.290 177.300 -0.074 0.000 1.158 183 P CA 0.438 63.494 63.100 -0.073 0.000 0.769 183 P CB 0.358 32.037 31.700 -0.035 0.000 0.807 188 I N 3.032 123.571 120.570 -0.051 0.000 2.436 188 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 188 I C 0.406 176.500 176.117 -0.039 0.000 1.010 188 I CA -0.439 60.837 61.300 -0.039 0.000 1.098 188 I CB 1.749 39.722 38.000 -0.045 0.000 1.266 188 I HN 0.740 nan 8.210 nan 0.000 0.434 189 S N 3.779 119.458 115.700 -0.035 0.000 2.516 189 S HA 0.341 4.811 4.470 -0.000 0.000 0.282 189 S C 0.999 175.582 174.600 -0.028 0.000 1.286 189 S CA -0.024 58.158 58.200 -0.029 0.000 1.066 189 S CB 0.394 63.578 63.200 -0.027 0.000 0.884 189 S HN 0.881 nan 8.310 nan 0.000 0.491 190 G N 3.637 112.429 108.800 -0.014 0.000 3.453 190 G HA2 0.272 4.232 3.960 -0.000 0.000 0.263 190 G HA3 0.272 4.232 3.960 -0.000 0.000 0.263 190 G C -0.198 174.702 174.900 0.001 0.000 1.060 190 G CA -0.352 44.745 45.100 -0.004 0.000 0.793 190 G HN 0.684 nan 8.290 nan 0.000 0.532 191 E N 0.553 120.734 120.200 -0.031 0.000 2.235 191 E HA 0.148 4.498 4.350 -0.000 0.000 0.252 191 E C -0.190 176.367 176.600 -0.071 0.000 0.886 191 E CA -0.533 55.810 56.400 -0.094 0.000 0.767 191 E CB 1.486 31.118 29.700 -0.113 0.000 1.205 191 E HN -0.042 nan 8.360 nan 0.000 0.421 192 D N 2.562 122.928 120.400 -0.056 0.000 2.133 192 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 192 D C 1.734 178.032 176.300 -0.003 0.000 0.997 192 D CA 1.313 55.316 54.000 0.004 0.000 0.840 192 D CB 0.239 41.082 40.800 0.072 0.000 0.947 192 D HN 0.528 nan 8.370 nan 0.000 0.452 193 A N 1.060 123.849 122.820 -0.052 0.000 2.019 193 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 193 A C 2.058 179.695 177.584 0.088 0.000 1.164 193 A CA 0.913 52.950 52.037 -0.000 0.000 0.644 193 A CB -0.561 18.393 19.000 -0.075 0.000 0.805 193 A HN 0.462 nan 8.150 nan 0.000 0.449 194 I N -5.085 115.508 120.570 0.038 0.000 3.816 194 I HA 0.279 4.449 4.170 -0.000 0.000 0.334 194 I C 0.688 176.817 176.117 0.021 0.000 1.551 194 I CA -0.411 60.915 61.300 0.044 0.000 1.153 194 I CB -0.026 37.982 38.000 0.014 0.000 1.197 194 I HN -0.136 nan 8.210 nan 0.000 0.439 195 N N 2.051 120.776 118.700 0.041 0.000 2.036 195 N HA -0.285 4.455 4.740 -0.000 0.000 0.195 195 N C 1.603 177.131 175.510 0.030 0.000 1.037 195 N CA 2.161 55.231 53.050 0.033 0.000 0.855 195 N CB -0.591 37.931 38.487 0.058 0.000 1.033 195 N HN 0.688 nan 8.380 nan 0.000 0.423 196 Y N 2.154 122.443 120.300 -0.018 0.000 2.114 196 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 196 Y C -0.861 174.977 175.900 -0.103 0.000 1.143 196 Y CA 1.445 59.514 58.100 -0.053 0.000 1.135 196 Y CB -1.320 37.117 38.460 -0.038 0.000 0.980 196 Y HN 0.101 nan 8.280 nan 0.000 0.499 197 P HA -0.222 nan 4.420 nan 0.000 0.216 197 P C 1.794 178.894 177.300 -0.335 0.000 1.153 197 P CA 2.379 65.242 63.100 -0.394 0.000 0.858 197 P CB -0.139 31.482 31.700 -0.133 0.000 0.789 198 I N -1.595 118.849 120.570 -0.209 0.000 2.179 198 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 198 I C 2.244 178.252 176.117 -0.182 0.000 1.088 198 I CA 1.329 62.536 61.300 -0.155 0.000 1.357 198 I CB -0.600 37.346 38.000 -0.090 0.000 1.051 198 I HN -0.100 nan 8.210 nan 0.000 0.409 199 L N 0.359 121.457 121.223 -0.207 0.000 2.083 199 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 199 L C 2.696 179.405 176.870 -0.268 0.000 1.083 199 L CA 1.617 56.354 54.840 -0.171 0.000 0.752 199 L CB -0.649 41.357 42.059 -0.089 0.000 0.899 199 L HN 0.355 nan 8.230 nan 0.000 0.433 200 S N -1.140 114.208 115.700 -0.587 0.000 2.481 200 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 200 S C 1.541 175.932 174.600 -0.350 0.000 0.996 200 S CA 1.039 58.768 58.200 -0.785 0.000 0.942 200 S CB -0.439 61.959 63.200 -1.338 0.000 0.768 200 S HN 0.404 nan 8.310 nan 0.000 0.520 201 N N 0.919 119.467 118.700 -0.252 0.000 2.336 201 N HA 0.265 5.005 4.740 -0.000 0.000 0.189 201 N C 0.988 176.455 175.510 -0.072 0.000 1.113 201 N CA 0.664 53.635 53.050 -0.133 0.000 0.858 201 N CB 0.213 38.624 38.487 -0.125 0.000 0.970 201 N HN 0.565 nan 8.380 nan 0.000 0.471 202 G N -1.949 106.818 108.800 -0.055 0.000 2.205 202 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.180 202 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.180 202 G C 0.430 175.315 174.900 -0.025 0.000 1.004 202 G CA -0.286 44.804 45.100 -0.016 0.000 0.670 202 G HN 0.559 nan 8.290 nan 0.000 0.496 203 G N -0.120 108.651 108.800 -0.049 0.000 2.559 203 G HA2 0.425 4.385 3.960 -0.000 0.000 0.235 203 G HA3 0.425 4.385 3.960 -0.000 0.000 0.235 203 G C 0.588 175.478 174.900 -0.017 0.000 1.266 203 G CA 0.157 45.232 45.100 -0.042 0.000 0.847 203 G HN 0.172 nan 8.290 nan 0.000 0.583 204 K N 0.671 121.069 120.400 -0.004 0.000 2.469 204 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 204 K C 0.708 177.310 176.600 0.003 0.000 1.047 204 K CA 0.389 56.684 56.287 0.013 0.000 1.072 204 K CB 1.106 33.630 32.500 0.040 0.000 0.863 204 K HN 0.798 nan 8.250 nan 0.000 0.530 205 G N -0.003 108.790 108.800 -0.011 0.000 2.342 205 G HA2 0.372 4.332 3.960 -0.000 0.000 0.297 205 G HA3 0.372 4.332 3.960 -0.000 0.000 0.297 205 G C -1.722 173.165 174.900 -0.023 0.000 1.313 205 G CA -0.310 44.777 45.100 -0.022 0.000 0.830 205 G HN 0.004 nan 8.290 nan 0.000 0.506 206 V N -2.357 117.543 119.914 -0.023 0.000 2.925 206 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 206 V C -0.819 175.262 176.094 -0.022 0.000 1.104 206 V CA -1.107 61.181 62.300 -0.021 0.000 0.954 206 V CB 1.860 33.676 31.823 -0.011 0.000 1.022 206 V HN 0.831 nan 8.190 nan 0.000 0.427 207 I N 3.513 124.062 120.570 -0.035 0.000 2.390 207 I HA 0.524 4.694 4.170 -0.000 0.000 0.283 207 I C 0.136 176.238 176.117 -0.025 0.000 1.016 207 I CA -0.030 61.243 61.300 -0.044 0.000 1.151 207 I CB 1.636 39.578 38.000 -0.098 0.000 1.293 207 I HN 0.854 nan 8.210 nan 0.000 0.458 208 S N 4.279 119.977 115.700 -0.004 0.000 2.509 208 S HA 0.469 4.939 4.470 -0.000 0.000 0.297 208 S C 0.743 175.361 174.600 0.031 0.000 1.118 208 S CA -0.611 57.602 58.200 0.021 0.000 1.074 208 S CB 1.857 65.065 63.200 0.013 0.000 1.038 208 S HN 0.350 nan 8.310 nan 0.000 0.498 209 V N 4.164 124.122 119.914 0.073 0.000 2.426 209 V HA -0.035 4.085 4.120 -0.000 0.000 0.242 209 V C 2.484 178.572 176.094 -0.009 0.000 1.036 209 V CA 1.926 64.251 62.300 0.042 0.000 1.044 209 V CB -1.043 30.829 31.823 0.082 0.000 0.688 209 V HN 0.958 nan 8.190 nan 0.000 0.462 210 T N 1.034 115.593 114.554 0.009 0.000 2.778 210 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 210 T C 2.011 176.677 174.700 -0.056 0.000 1.050 210 T CA 1.909 63.983 62.100 -0.043 0.000 1.137 210 T CB -0.371 68.477 68.868 -0.035 0.000 0.860 210 T HN 0.699 nan 8.240 nan 0.000 0.468 211 S N 1.945 117.626 115.700 -0.031 0.000 2.474 211 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 211 S C 1.854 176.425 174.600 -0.049 0.000 0.997 211 S CA 0.532 58.712 58.200 -0.034 0.000 0.949 211 S CB -0.469 62.721 63.200 -0.016 0.000 0.766 211 S HN 0.449 nan 8.310 nan 0.000 0.517 212 N N 1.379 120.048 118.700 -0.052 0.000 2.104 212 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 212 N C 1.581 177.042 175.510 -0.081 0.000 1.024 212 N CA 1.573 54.587 53.050 -0.061 0.000 0.853 212 N CB -0.348 38.106 38.487 -0.055 0.000 1.008 212 N HN 0.397 nan 8.380 nan 0.000 0.424 213 L N 0.332 121.500 121.223 -0.092 0.000 2.168 213 L HA 0.177 4.517 4.340 -0.000 0.000 0.203 213 L C 0.605 177.410 176.870 -0.107 0.000 1.078 213 L CA 1.125 55.899 54.840 -0.111 0.000 0.780 213 L CB 0.157 42.140 42.059 -0.127 0.000 0.939 213 L HN 0.006 nan 8.230 nan 0.000 0.451 214 L N 1.148 122.314 121.223 -0.095 0.000 2.732 214 L HA 0.309 4.649 4.340 -0.000 0.000 0.246 214 L C -1.658 175.187 176.870 -0.042 0.000 1.407 214 L CA -0.949 53.848 54.840 -0.072 0.000 0.861 214 L CB 0.629 42.634 42.059 -0.091 0.000 1.161 214 L HN -0.004 nan 8.230 nan 0.000 0.510 215 P HA -0.138 nan 4.420 nan 0.000 0.217 215 P C 0.259 177.557 177.300 -0.005 0.000 1.150 215 P CA 0.960 64.045 63.100 -0.025 0.000 0.832 215 P CB -0.031 31.648 31.700 -0.036 0.000 0.787 219 S N 1.707 117.442 115.700 0.059 0.000 2.356 219 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 219 S C 2.095 176.768 174.600 0.122 0.000 1.032 219 S CA 2.168 60.428 58.200 0.101 0.000 1.005 219 S CB -0.002 63.251 63.200 0.088 0.000 0.867 219 S HN 0.449 nan 8.310 nan 0.000 0.449 220 A N 1.717 124.580 122.820 0.071 0.000 1.877 220 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 220 A C 2.285 179.958 177.584 0.150 0.000 1.186 220 A CA 1.536 53.577 52.037 0.008 0.000 0.620 220 A CB -1.013 18.021 19.000 0.057 0.000 0.822 220 A HN 0.631 nan 8.150 nan 0.000 0.443 221 L N -0.458 120.900 121.223 0.225 0.000 2.013 221 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 221 L C 2.546 179.545 176.870 0.216 0.000 1.073 221 L CA 2.412 57.415 54.840 0.271 0.000 0.753 221 L CB -0.555 41.610 42.059 0.178 0.000 0.890 221 L HN 0.415 nan 8.230 nan 0.000 0.432 222 T N -1.527 113.079 114.554 0.086 0.000 2.737 222 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 222 T C 1.773 176.411 174.700 -0.103 0.000 1.038 222 T CA 1.321 63.399 62.100 -0.036 0.000 1.144 222 T CB -0.388 68.381 68.868 -0.165 0.000 0.866 222 T HN 0.480 nan 8.240 nan 0.000 0.434 223 H N -0.245 118.844 119.070 0.031 0.000 2.428 223 H HA 0.070 4.626 4.556 -0.000 0.000 0.296 223 H C 2.119 177.463 175.328 0.028 0.000 1.062 223 H CA 0.847 56.884 56.048 -0.018 0.000 1.350 223 H CB -0.358 29.336 29.762 -0.113 0.000 1.403 223 H HN 0.309 nan 8.280 nan 0.000 0.533 224 F N 1.241 121.292 119.950 0.168 0.000 2.095 224 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 224 F C 2.803 178.713 175.800 0.184 0.000 1.104 224 F CA 1.140 59.227 58.000 0.145 0.000 1.232 224 F CB -0.767 38.309 39.000 0.127 0.000 0.987 224 F HN 0.121 nan 8.300 nan 0.000 0.475 225 A N -0.033 123.039 122.820 0.421 0.000 1.902 225 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 225 A C 2.269 180.061 177.584 0.347 0.000 1.181 225 A CA 1.376 53.685 52.037 0.453 0.000 0.623 225 A CB -1.132 18.066 19.000 0.330 0.000 0.818 225 A HN 0.387 nan 8.150 nan 0.000 0.443 226 L N -0.455 120.881 121.223 0.189 0.000 2.191 226 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 226 L C 1.083 178.024 176.870 0.120 0.000 1.103 226 L CA 1.112 56.026 54.840 0.124 0.000 0.769 226 L CB -0.442 41.649 42.059 0.054 0.000 0.908 226 L HN 0.283 nan 8.230 nan 0.000 0.438 227 D N -0.091 120.391 120.400 0.136 0.000 2.328 227 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 227 D C 0.440 176.753 176.300 0.021 0.000 1.066 227 D CA 0.170 54.223 54.000 0.089 0.000 0.861 227 D CB 0.176 41.044 40.800 0.113 0.000 0.912 227 D HN 0.266 nan 8.370 nan 0.000 0.521 228 E N -0.525 119.656 120.200 -0.032 0.000 2.791 228 E HA -0.229 4.121 4.350 -0.000 0.000 0.271 228 E C -0.596 175.815 176.600 -0.316 0.000 1.044 228 E CA 0.204 56.362 56.400 -0.404 0.000 0.814 228 E CB -2.242 27.235 29.700 -0.370 0.000 1.400 228 E HN 0.384 nan 8.360 nan 0.000 0.423 229 N N 0.598 119.307 118.700 0.015 0.000 3.188 229 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 229 N C 0.306 175.927 175.510 0.185 0.000 1.213 229 N CA -0.268 52.833 53.050 0.085 0.000 1.138 229 N CB 0.233 38.862 38.487 0.236 0.000 1.417 229 N HN 0.129 nan 8.380 nan 0.000 0.526 230 Y N 0.803 121.153 120.300 0.082 0.000 2.242 230 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 230 Y C 2.261 178.116 175.900 -0.074 0.000 1.137 230 Y CA 0.663 58.841 58.100 0.130 0.000 1.181 230 Y CB -0.185 38.408 38.460 0.222 0.000 0.989 230 Y HN 0.334 nan 8.280 nan 0.000 0.527 231 K N 0.444 120.876 120.400 0.053 0.000 2.063 231 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 231 K C 1.719 178.184 176.600 -0.224 0.000 1.048 231 K CA 1.692 57.922 56.287 -0.096 0.000 0.928 231 K CB 0.092 32.545 32.500 -0.078 0.000 0.713 231 K HN 0.142 nan 8.250 nan 0.000 0.442 232 E N 0.343 120.347 120.200 -0.327 0.000 2.106 232 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 232 E C 1.982 178.287 176.600 -0.491 0.000 0.984 232 E CA 1.116 57.127 56.400 -0.647 0.000 0.806 232 E CB -0.242 28.562 29.700 -1.493 0.000 0.750 232 E HN 0.451 nan 8.360 nan 0.000 0.458 233 A N 1.778 124.468 122.820 -0.217 0.000 1.902 233 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 233 A C 2.174 179.614 177.584 -0.241 0.000 1.181 233 A CA 1.896 53.940 52.037 0.012 0.000 0.623 233 A CB -0.428 18.748 19.000 0.295 0.000 0.818 233 A HN 0.182 nan 8.150 nan 0.000 0.443 234 K N 0.047 120.072 120.400 -0.624 0.000 2.057 234 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 234 K C 2.141 178.540 176.600 -0.335 0.000 1.049 234 K CA 1.849 57.640 56.287 -0.826 0.000 0.931 234 K CB -0.209 31.758 32.500 -0.889 0.000 0.714 234 K HN 0.433 nan 8.250 nan 0.000 0.440 235 K N 0.734 120.984 120.400 -0.250 0.000 2.063 235 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 235 K C 1.983 178.543 176.600 -0.066 0.000 1.048 235 K CA 1.791 57.992 56.287 -0.143 0.000 0.928 235 K CB -0.119 32.292 32.500 -0.148 0.000 0.713 235 K HN 0.204 nan 8.250 nan 0.000 0.442 236 I N 0.804 121.350 120.570 -0.040 0.000 2.353 236 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 236 I C 2.176 178.335 176.117 0.070 0.000 1.119 236 I CA 1.073 62.404 61.300 0.051 0.000 1.417 236 I CB -0.380 37.690 38.000 0.117 0.000 1.078 236 I HN 0.292 nan 8.210 nan 0.000 0.421 237 N N 1.040 119.763 118.700 0.039 0.000 2.120 237 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 237 N C 1.457 177.033 175.510 0.110 0.000 1.024 237 N CA 1.559 54.661 53.050 0.087 0.000 0.852 237 N CB 0.012 38.562 38.487 0.104 0.000 1.003 237 N HN 0.190 nan 8.380 nan 0.000 0.424 238 D N 0.084 120.513 120.400 0.048 0.000 2.097 238 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 238 D C 1.618 177.991 176.300 0.121 0.000 0.984 238 D CA 0.812 54.850 54.000 0.064 0.000 0.826 238 D CB -0.434 40.358 40.800 -0.013 0.000 0.973 238 D HN 0.496 nan 8.370 nan 0.000 0.460 239 E N 0.325 120.587 120.200 0.103 0.000 2.118 239 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 239 E C 1.943 178.721 176.600 0.296 0.000 0.992 239 E CA 0.612 57.099 56.400 0.144 0.000 0.804 239 E CB -0.074 29.696 29.700 0.116 0.000 0.741 239 E HN 0.235 nan 8.360 nan 0.000 0.458 240 L N 0.373 121.753 121.223 0.262 0.000 2.552 240 L HA -0.066 4.274 4.340 -0.000 0.000 0.227 240 L C 1.979 178.961 176.870 0.186 0.000 1.146 240 L CA 0.086 55.060 54.840 0.223 0.000 0.858 240 L CB -0.302 41.815 42.059 0.096 0.000 0.969 240 L HN 0.265 nan 8.230 nan 0.000 0.451 241 Y N 1.528 121.905 120.300 0.128 0.000 2.128 241 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 241 Y C 2.442 178.409 175.900 0.113 0.000 1.154 241 Y CA 1.843 60.000 58.100 0.094 0.000 1.149 241 Y CB -0.033 38.469 38.460 0.070 0.000 0.976 241 Y HN 0.261 nan 8.280 nan 0.000 0.505 242 N N 0.396 119.256 118.700 0.267 0.000 2.069 242 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 242 N C 1.858 177.411 175.510 0.071 0.000 1.031 242 N CA 1.743 54.911 53.050 0.196 0.000 0.852 242 N CB -0.687 37.961 38.487 0.268 0.000 1.018 242 N HN 0.473 nan 8.380 nan 0.000 0.423 243 I N 1.713 122.315 120.570 0.052 0.000 2.315 243 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 243 I C 1.459 177.500 176.117 -0.127 0.000 1.117 243 I CA 1.185 62.395 61.300 -0.150 0.000 1.404 243 I CB -0.390 37.254 38.000 -0.594 0.000 1.071 243 I HN 0.025 nan 8.210 nan 0.000 0.419 244 N N 0.816 119.439 118.700 -0.128 0.000 2.149 244 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 244 N C 1.857 177.349 175.510 -0.030 0.000 1.019 244 N CA 1.288 54.297 53.050 -0.069 0.000 0.857 244 N CB -0.342 38.072 38.487 -0.122 0.000 0.997 244 N HN 0.487 nan 8.380 nan 0.000 0.426 245 K N 0.321 120.589 120.400 -0.219 0.000 2.076 245 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 245 K C 1.847 178.462 176.600 0.025 0.000 1.051 245 K CA 0.466 56.657 56.287 -0.160 0.000 0.949 245 K CB -0.108 32.200 32.500 -0.321 0.000 0.726 245 K HN -0.063 nan 8.250 nan 0.000 0.443 246 I N 1.705 122.272 120.570 -0.005 0.000 2.614 246 I HA -0.159 4.011 4.170 -0.000 0.000 0.258 246 I C 1.532 177.629 176.117 -0.033 0.000 1.189 246 I CA 1.000 62.302 61.300 0.002 0.000 1.462 246 I CB 0.004 38.002 38.000 -0.003 0.000 1.092 246 I HN 0.192 nan 8.210 nan 0.000 0.442 247 L N -0.990 120.194 121.223 -0.064 0.000 2.622 247 L HA -0.077 4.263 4.340 -0.000 0.000 0.233 247 L C 0.626 177.116 176.870 -0.634 0.000 1.156 247 L CA 0.611 55.272 54.840 -0.298 0.000 0.866 247 L CB -0.391 41.463 42.059 -0.341 0.000 0.980 247 L HN 0.174 nan 8.230 nan 0.000 0.448 248 F N -2.426 117.498 119.950 -0.043 0.000 2.791 248 F HA 0.096 4.623 4.527 -0.000 0.000 0.316 248 F C 1.898 177.686 175.800 -0.020 0.000 1.134 248 F CA -0.614 57.370 58.000 -0.027 0.000 1.222 248 F CB -0.415 38.567 39.000 -0.031 0.000 1.034 248 F HN 0.108 nan 8.300 nan 0.000 0.516 249 C N -1.370 117.968 119.300 0.064 0.000 2.432 249 C HA 0.103 4.563 4.460 -0.000 0.000 0.280 249 C C 0.897 175.908 174.990 0.034 0.000 1.353 249 C CA 0.340 59.389 59.018 0.050 0.000 1.766 249 C CB -0.921 26.837 27.740 0.029 0.000 1.924 249 C HN 0.376 nan 8.230 nan 0.000 0.509 250 E N 0.513 120.717 120.200 0.007 0.000 2.378 250 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 250 E C -0.675 175.921 176.600 -0.008 0.000 0.932 250 E CA -0.608 55.789 56.400 -0.006 0.000 0.795 250 E CB 1.656 31.334 29.700 -0.037 0.000 1.296 250 E HN 0.113 nan 8.360 nan 0.000 0.438 251 S N 1.691 117.387 115.700 -0.007 0.000 2.575 251 S HA -0.064 4.406 4.470 -0.000 0.000 0.295 251 S C 0.201 174.785 174.600 -0.027 0.000 1.267 251 S CA 0.100 58.309 58.200 0.015 0.000 1.074 251 S CB -0.216 62.983 63.200 -0.000 0.000 0.829 251 S HN 0.433 nan 8.310 nan 0.000 0.497 252 N N 3.805 122.497 118.700 -0.014 0.000 2.412 252 N HA 0.051 4.791 4.740 -0.000 0.000 0.254 252 N C -1.682 173.833 175.510 0.009 0.000 1.232 252 N CA -1.207 51.790 53.050 -0.089 0.000 0.880 252 N CB 0.549 38.999 38.487 -0.062 0.000 1.076 252 N HN 0.253 nan 8.380 nan 0.000 0.458 253 P HA 0.168 nan 4.420 nan 0.000 0.254 253 P C 0.786 178.177 177.300 0.152 0.000 1.620 253 P CA 0.065 63.194 63.100 0.048 0.000 1.050 253 P CB 0.024 31.787 31.700 0.105 0.000 1.539 254 I N 1.164 121.764 120.570 0.049 0.000 2.127 254 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 254 I C -0.582 175.604 176.117 0.114 0.000 1.075 254 I CA 1.705 63.023 61.300 0.029 0.000 1.334 254 I CB -1.814 36.037 38.000 -0.248 0.000 1.040 254 I HN 0.064 nan 8.210 nan 0.000 0.405 255 P HA -0.139 nan 4.420 nan 0.000 0.216 255 P C 1.825 179.085 177.300 -0.066 0.000 1.153 255 P CA 1.141 64.204 63.100 -0.063 0.000 0.844 255 P CB 0.040 31.647 31.700 -0.156 0.000 0.787 256 I N -0.266 120.240 120.570 -0.106 0.000 2.315 256 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 256 I C 1.884 177.985 176.117 -0.026 0.000 1.117 256 I CA 1.748 62.990 61.300 -0.097 0.000 1.404 256 I CB -0.543 37.381 38.000 -0.127 0.000 1.071 256 I HN -0.227 nan 8.210 nan 0.000 0.419 257 K N -0.483 119.940 120.400 0.037 0.000 2.057 257 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 257 K C 1.977 178.613 176.600 0.059 0.000 1.050 257 K CA 1.886 58.180 56.287 0.011 0.000 0.935 257 K CB -0.312 32.125 32.500 -0.106 0.000 0.715 257 K HN 0.373 nan 8.250 nan 0.000 0.439 258 T N 1.536 116.165 114.554 0.126 0.000 2.720 258 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 258 T C 1.124 175.847 174.700 0.038 0.000 1.037 258 T CA 1.218 63.388 62.100 0.117 0.000 1.144 258 T CB -0.214 68.696 68.868 0.069 0.000 0.864 258 T HN 0.332 nan 8.240 nan 0.000 0.444 262 L N 1.409 122.598 121.223 -0.057 0.000 2.079 262 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 262 L C 2.420 179.197 176.870 -0.154 0.000 1.081 262 L CA 1.835 56.580 54.840 -0.158 0.000 0.752 262 L CB -0.515 41.463 42.059 -0.135 0.000 0.896 262 L HN 0.478 nan 8.230 nan 0.000 0.433 263 A N -0.705 122.047 122.820 -0.112 0.000 2.235 263 A HA 0.221 4.541 4.320 -0.000 0.000 0.208 263 A C 1.729 179.255 177.584 -0.096 0.000 1.172 263 A CA 0.768 52.746 52.037 -0.098 0.000 0.786 263 A CB -0.532 18.410 19.000 -0.098 0.000 0.804 263 A HN 0.552 nan 8.150 nan 0.000 0.479 264 G N -1.226 107.508 108.800 -0.111 0.000 2.143 264 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 264 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 264 G C 0.644 175.577 174.900 0.054 0.000 0.991 264 G CA 0.525 45.590 45.100 -0.058 0.000 0.689 264 G HN 0.471 nan 8.290 nan 0.000 0.522 265 L N -0.252 120.989 121.223 0.030 0.000 2.416 265 L HA 0.404 4.744 4.340 -0.000 0.000 0.216 265 L C 1.593 178.601 176.870 0.229 0.000 1.098 265 L CA 0.800 55.705 54.840 0.109 0.000 0.840 265 L CB -0.098 41.906 42.059 -0.092 0.000 0.981 265 L HN 0.599 nan 8.230 nan 0.000 0.462 266 I N -4.919 115.737 120.570 0.143 0.000 2.934 266 I HA 0.303 4.473 4.170 -0.000 0.000 0.306 266 I C 0.732 176.947 176.117 0.163 0.000 1.110 266 I CA -0.702 60.682 61.300 0.141 0.000 1.019 266 I CB 2.170 40.229 38.000 0.098 0.000 1.227 266 I HN -0.114 nan 8.210 nan 0.000 0.434 267 E N 2.221 122.506 120.200 0.142 0.000 2.158 267 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 267 E C 0.200 176.957 176.600 0.261 0.000 0.982 267 E CA 0.796 57.288 56.400 0.153 0.000 0.823 267 E CB 0.365 30.120 29.700 0.092 0.000 0.766 267 E HN 0.784 nan 8.360 nan 0.000 0.468 268 S N -0.007 115.821 115.700 0.214 0.000 2.540 268 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 268 S C -0.872 173.678 174.600 -0.083 0.000 1.123 268 S CA -1.046 57.221 58.200 0.112 0.000 0.907 268 S CB 1.736 64.964 63.200 0.047 0.000 1.081 268 S HN 0.112 nan 8.310 nan 0.000 0.476 269 L N 2.351 123.314 121.223 -0.433 0.000 2.389 269 L HA 0.540 4.880 4.340 -0.000 0.000 0.265 269 L C 0.006 176.704 176.870 -0.286 0.000 1.167 269 L CA 0.406 54.968 54.840 -0.464 0.000 1.045 269 L CB -0.619 41.031 42.059 -0.681 0.000 1.351 269 L HN 0.935 nan 8.230 nan 0.000 0.419 270 E N 2.957 122.975 120.200 -0.304 0.000 2.234 270 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 270 E C -1.524 174.942 176.600 -0.224 0.000 0.877 270 E CA -0.562 55.758 56.400 -0.133 0.000 0.758 270 E CB 1.153 30.851 29.700 -0.004 0.000 1.170 270 E HN 0.352 nan 8.360 nan 0.000 0.415 271 F N 1.298 121.308 119.950 0.099 0.000 2.631 271 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 271 F C 0.355 176.104 175.800 -0.085 0.000 1.067 271 F CA -1.019 57.057 58.000 0.126 0.000 0.969 271 F CB 1.603 40.639 39.000 0.060 0.000 1.332 271 F HN 0.212 nan 8.300 nan 0.000 0.490 272 R N 1.197 121.750 120.500 0.088 0.000 2.346 272 R HA 0.504 4.844 4.340 -0.000 0.000 0.311 272 R C -0.945 175.358 176.300 0.004 0.000 0.983 272 R CA -0.880 55.161 56.100 -0.098 0.000 0.880 272 R CB 1.276 31.438 30.300 -0.230 0.000 1.100 272 R HN 0.527 nan 8.270 nan 0.000 0.453 273 L N 4.775 125.979 121.223 -0.032 0.000 2.514 273 L HA 0.019 4.359 4.340 -0.000 0.000 0.280 273 L C -0.882 175.969 176.870 -0.032 0.000 1.223 273 L CA -0.727 54.094 54.840 -0.031 0.000 0.864 273 L CB 0.376 42.411 42.059 -0.040 0.000 1.118 273 L HN 0.480 nan 8.230 nan 0.000 0.494 274 P HA 0.115 nan 4.420 nan 0.000 0.257 274 P C 0.053 177.312 177.300 -0.068 0.000 1.281 274 P CA 0.164 63.236 63.100 -0.046 0.000 0.826 274 P CB 0.320 31.992 31.700 -0.046 0.000 1.237 275 L N 0.810 121.996 121.223 -0.062 0.000 2.436 275 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 275 L C 1.034 177.771 176.870 -0.221 0.000 1.168 275 L CA -0.285 54.454 54.840 -0.168 0.000 0.815 275 L CB 0.446 42.435 42.059 -0.118 0.000 1.109 275 L HN 0.181 nan 8.230 nan 0.000 0.462 276 C N -1.201 117.809 119.300 -0.483 0.000 3.314 276 C HA 0.534 4.994 4.460 -0.000 0.000 0.344 276 C C 0.131 174.789 174.990 -0.552 0.000 1.461 276 C CA -1.044 57.769 59.018 -0.341 0.000 1.249 276 C CB 1.172 28.829 27.740 -0.138 0.000 1.632 276 C HN 0.703 nan 8.230 nan 0.000 0.452 277 S N 3.076 118.706 115.700 -0.117 0.000 2.566 277 S HA 0.433 4.903 4.470 -0.000 0.000 0.280 277 S C -1.866 172.705 174.600 -0.048 0.000 1.343 277 S CA 0.147 58.363 58.200 0.027 0.000 1.036 277 S CB 0.164 63.429 63.200 0.108 0.000 0.866 277 S HN 0.812 nan 8.310 nan 0.000 0.526 278 P HA 0.154 nan 4.420 nan 0.000 0.275 278 P C -0.339 176.998 177.300 0.061 0.000 1.266 278 P CA -0.552 62.571 63.100 0.039 0.000 0.793 278 P CB 0.270 32.034 31.700 0.107 0.000 1.074 279 S N -0.146 115.582 115.700 0.047 0.000 2.580 279 S HA 0.067 4.537 4.470 -0.000 0.000 0.266 279 S C 1.229 175.881 174.600 0.087 0.000 1.354 279 S CA -0.230 57.996 58.200 0.043 0.000 1.008 279 S CB 0.285 63.504 63.200 0.032 0.000 0.898 279 S HN 0.341 nan 8.310 nan 0.000 0.555 280 K N 0.906 121.336 120.400 0.049 0.000 2.097 280 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 280 K C 2.233 178.909 176.600 0.126 0.000 1.049 280 K CA 1.716 58.038 56.287 0.058 0.000 0.933 280 K CB -0.180 32.322 32.500 0.003 0.000 0.717 280 K HN 0.664 nan 8.250 nan 0.000 0.442 281 E N 0.725 120.978 120.200 0.089 0.000 2.051 281 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 281 E C 1.806 178.470 176.600 0.106 0.000 0.991 281 E CA 0.935 57.387 56.400 0.087 0.000 0.799 281 E CB -0.129 29.605 29.700 0.057 0.000 0.748 281 E HN 0.311 nan 8.360 nan 0.000 0.449 282 N N 0.645 119.406 118.700 0.103 0.000 2.188 282 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 282 N C 1.644 177.226 175.510 0.120 0.000 1.018 282 N CA 0.598 53.701 53.050 0.089 0.000 0.858 282 N CB -0.512 38.013 38.487 0.064 0.000 0.989 282 N HN 0.116 nan 8.380 nan 0.000 0.426 283 F N 1.809 121.778 119.950 0.031 0.000 2.091 283 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 283 F C 2.205 178.035 175.800 0.050 0.000 1.103 283 F CA 1.709 59.738 58.000 0.048 0.000 1.228 283 F CB -0.185 38.848 39.000 0.054 0.000 0.984 283 F HN 0.049 nan 8.300 nan 0.000 0.477 284 A N -0.138 122.863 122.820 0.302 0.000 1.930 284 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 284 A C 2.192 179.816 177.584 0.067 0.000 1.175 284 A CA 1.566 53.716 52.037 0.190 0.000 0.627 284 A CB -0.594 18.514 19.000 0.179 0.000 0.815 284 A HN 0.450 nan 8.150 nan 0.000 0.443 285 K N -0.387 120.046 120.400 0.055 0.000 2.057 285 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 285 K C 1.746 178.345 176.600 -0.002 0.000 1.049 285 K CA 1.485 57.791 56.287 0.031 0.000 0.931 285 K CB -0.342 32.180 32.500 0.036 0.000 0.714 285 K HN 0.535 nan 8.250 nan 0.000 0.440 286 I N 0.938 121.480 120.570 -0.047 0.000 2.179 286 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 286 I C 2.559 178.616 176.117 -0.100 0.000 1.088 286 I CA 1.251 62.497 61.300 -0.090 0.000 1.357 286 I CB -0.231 37.678 38.000 -0.153 0.000 1.051 286 I HN 0.255 nan 8.210 nan 0.000 0.409 287 E N 0.901 121.012 120.200 -0.148 0.000 2.085 287 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 287 E C 2.029 178.614 176.600 -0.025 0.000 0.994 287 E CA 1.581 57.916 56.400 -0.109 0.000 0.801 287 E CB 0.095 29.737 29.700 -0.097 0.000 0.743 287 E HN 0.305 nan 8.360 nan 0.000 0.453 288 E N 0.079 120.279 120.200 0.000 0.000 2.072 288 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 288 E C 0.615 177.237 176.600 0.038 0.000 0.985 288 E CA 0.454 56.867 56.400 0.023 0.000 0.801 288 E CB 0.015 29.733 29.700 0.030 0.000 0.750 288 E HN 0.040 nan 8.360 nan 0.000 0.452 292 K N 0.592 120.952 120.400 -0.067 0.000 2.444 292 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 292 K C -0.181 176.147 176.600 -0.454 0.000 1.024 292 K CA 0.649 56.761 56.287 -0.293 0.000 1.077 292 K CB 0.070 32.301 32.500 -0.449 0.000 0.833 292 K HN 0.107 nan 8.250 nan 0.000 0.517 293 Y N 0.583 120.877 120.300 -0.010 0.000 2.468 293 Y HA 0.313 4.863 4.550 -0.000 0.000 0.342 293 Y C 0.237 176.126 175.900 -0.018 0.000 1.021 293 Y CA -1.002 57.092 58.100 -0.011 0.000 1.079 293 Y CB 1.483 39.935 38.460 -0.014 0.000 1.226 293 Y HN -0.353 nan 8.280 nan 0.000 0.460 294 K N 3.861 124.343 120.400 0.137 0.000 2.284 294 K HA 0.404 4.724 4.320 -0.000 0.000 0.287 294 K C -0.986 175.646 176.600 0.053 0.000 1.081 294 K CA -0.057 56.270 56.287 0.066 0.000 0.910 294 K CB 0.410 32.935 32.500 0.040 0.000 1.088 294 K HN 0.546 nan 8.250 nan 0.000 0.478 295 I N 4.436 125.018 120.570 0.019 0.000 2.304 295 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 295 I C 0.404 176.485 176.117 -0.061 0.000 1.018 295 I CA -0.807 60.477 61.300 -0.027 0.000 1.260 295 I CB 0.809 38.781 38.000 -0.046 0.000 1.390 295 I HN 0.218 nan 8.210 nan 0.000 0.475 296 K N 4.830 125.184 120.400 -0.077 0.000 2.448 296 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 296 K C 0.520 177.014 176.600 -0.176 0.000 1.009 296 K CA -0.008 56.221 56.287 -0.097 0.000 0.995 296 K CB 1.044 33.491 32.500 -0.089 0.000 0.917 296 K HN 0.808 nan 8.250 nan 0.000 0.481 297 G N 2.164 110.869 108.800 -0.157 0.000 2.624 297 G HA2 0.324 4.284 3.960 -0.000 0.000 0.217 297 G HA3 0.324 4.284 3.960 -0.000 0.000 0.217 297 G C -0.321 174.391 174.900 -0.314 0.000 1.506 297 G CA -0.385 44.569 45.100 -0.242 0.000 1.072 297 G HN 0.369 nan 8.290 nan 0.000 0.568 298 F N 0.000 119.939 119.950 -0.018 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 298 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574