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 2j03_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.076 176.300 -0.373 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 1.264 121.251 120.400 -0.689 0.000 4.047 2 K HA -0.109 4.211 4.320 -0.000 0.000 0.379 2 K C 0.933 177.006 176.600 -0.878 0.000 0.767 2 K CA 1.132 56.733 56.287 -1.143 0.000 0.823 2 K CB -0.516 31.690 32.500 -0.491 0.000 1.888 2 K HN 0.614 nan 8.250 nan 0.000 0.316 3 G N 1.738 109.781 108.800 -1.262 0.000 2.543 3 G HA2 0.690 4.650 3.960 -0.000 0.000 0.267 3 G HA3 0.690 4.650 3.960 -0.000 0.000 0.267 3 G C -0.339 174.536 174.900 -0.041 0.000 1.406 3 G CA -0.377 44.544 45.100 -0.299 0.000 1.048 3 G HN 0.663 nan 8.290 nan 0.000 0.548 4 I N -1.282 119.355 120.570 0.112 0.000 3.620 4 I HA -0.005 4.165 4.170 -0.000 0.000 0.301 4 I C -0.630 175.611 176.117 0.205 0.000 1.710 4 I CA -0.476 60.930 61.300 0.176 0.000 1.306 4 I CB -0.795 37.328 38.000 0.204 0.000 2.209 4 I HN 0.466 nan 8.210 nan 0.000 0.464 5 L N 6.274 127.655 121.223 0.264 0.000 2.476 5 L HA 0.879 5.219 4.340 -0.000 0.000 0.255 5 L C 1.143 178.274 176.870 0.435 0.000 1.218 5 L CA 0.462 55.473 54.840 0.285 0.000 0.819 5 L CB 0.509 42.806 42.059 0.396 0.000 1.119 5 L HN 0.867 nan 8.230 nan 0.000 0.485 6 G N -0.336 108.537 108.800 0.122 0.000 2.488 6 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 6 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 6 G C -1.642 173.114 174.900 -0.241 0.000 1.339 6 G CA -0.085 45.098 45.100 0.139 0.000 0.803 6 G HN 0.650 nan 8.290 nan 0.000 0.482 7 V N -1.906 117.951 119.914 -0.096 0.000 2.733 7 V HA 0.813 4.933 4.120 -0.000 0.000 0.306 7 V C -0.173 175.892 176.094 -0.049 0.000 1.084 7 V CA -1.080 61.139 62.300 -0.135 0.000 0.905 7 V CB 1.490 33.216 31.823 -0.162 0.000 1.010 7 V HN 1.057 nan 8.190 nan 0.000 0.424 8 K N 2.755 123.119 120.400 -0.059 0.000 2.414 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 8 K C 0.526 177.109 176.600 -0.028 0.000 0.993 8 K CA 0.606 56.870 56.287 -0.040 0.000 0.964 8 K CB 1.547 34.018 32.500 -0.047 0.000 0.925 8 K HN 1.438 nan 8.250 nan 0.000 0.487 9 V N 0.214 120.117 119.914 -0.018 0.000 3.426 9 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 9 V C 0.314 176.399 176.094 -0.015 0.000 1.544 9 V CA 0.892 63.186 62.300 -0.011 0.000 1.017 9 V CB -0.148 31.677 31.823 0.002 0.000 0.821 9 V HN 1.060 nan 8.190 nan 0.000 0.432 10 G N 0.930 109.718 108.800 -0.020 0.000 2.302 10 G HA2 0.396 4.356 3.960 -0.000 0.000 0.264 10 G HA3 0.396 4.356 3.960 -0.000 0.000 0.264 10 G C -1.006 173.877 174.900 -0.027 0.000 1.335 10 G CA -0.226 44.861 45.100 -0.022 0.000 0.982 10 G HN 1.577 nan 8.290 nan 0.000 0.473 11 M N -1.297 118.285 119.600 -0.030 0.000 2.569 11 M HA 0.720 5.200 4.480 -0.000 0.000 0.287 11 M C -0.518 175.756 176.300 -0.043 0.000 1.130 11 M CA -0.081 55.197 55.300 -0.037 0.000 0.885 11 M CB 1.715 34.292 32.600 -0.039 0.000 1.759 11 M HN 1.972 nan 8.290 nan 0.000 0.515 12 T N -0.848 113.672 114.554 -0.057 0.000 2.587 12 T HA 0.857 5.207 4.350 -0.000 0.000 0.282 12 T C -1.185 173.455 174.700 -0.101 0.000 1.018 12 T CA -0.939 61.118 62.100 -0.070 0.000 1.120 12 T CB 1.913 70.737 68.868 -0.072 0.000 1.538 12 T HN 1.164 nan 8.240 nan 0.000 0.480 13 R N 0.037 120.446 120.500 -0.151 0.000 2.837 13 R HA 0.891 5.231 4.340 -0.000 0.000 0.271 13 R C -0.503 175.563 176.300 -0.391 0.000 0.993 13 R CA -1.118 54.845 56.100 -0.228 0.000 0.931 13 R CB 1.639 31.812 30.300 -0.213 0.000 1.206 13 R HN 0.943 nan 8.270 nan 0.000 0.474 14 I N -2.735 117.558 120.570 -0.461 0.000 3.516 14 I HA 0.694 4.864 4.170 -0.000 0.000 0.302 14 I C -1.320 174.350 176.117 -0.745 0.000 1.143 14 I CA -1.397 59.547 61.300 -0.593 0.000 1.003 14 I CB 1.737 39.589 38.000 -0.246 0.000 1.347 14 I HN 0.430 nan 8.210 nan 0.000 0.486 15 F N -0.123 119.826 119.950 -0.002 0.000 2.631 15 F HA 0.767 5.294 4.527 -0.000 0.000 0.328 15 F C -0.317 175.482 175.800 -0.001 0.000 1.067 15 F CA -0.846 57.153 58.000 -0.002 0.000 0.969 15 F CB 1.670 40.669 39.000 -0.001 0.000 1.332 15 F HN 0.282 nan 8.300 nan 0.000 0.490 16 R N 0.919 121.554 120.500 0.225 0.000 2.542 16 R HA 0.237 4.577 4.340 -0.000 0.000 0.284 16 R C -0.903 175.447 176.300 0.084 0.000 1.167 16 R CA -0.436 55.733 56.100 0.114 0.000 1.000 16 R CB 1.803 32.147 30.300 0.072 0.000 1.229 16 R HN 0.781 nan 8.270 nan 0.000 0.416 17 D N 1.336 121.771 120.400 0.058 0.000 4.365 17 D HA -0.245 4.395 4.640 -0.000 0.000 0.211 17 D C -0.054 176.255 176.300 0.015 0.000 1.059 17 D CA 2.499 56.517 54.000 0.030 0.000 2.239 17 D CB -0.502 40.313 40.800 0.024 0.000 1.164 17 D HN 0.755 nan 8.370 nan 0.000 0.406 18 D N -0.849 119.562 120.400 0.019 0.000 2.912 18 D HA 0.111 4.751 4.640 -0.000 0.000 0.297 18 D C -0.479 175.822 176.300 0.001 0.000 1.636 18 D CA -0.071 53.913 54.000 -0.026 0.000 0.868 18 D CB 0.349 41.122 40.800 -0.044 0.000 1.484 18 D HN 0.582 nan 8.370 nan 0.000 0.423 19 R N -0.012 120.539 120.500 0.084 0.000 2.561 19 R HA 0.824 5.164 4.340 -0.000 0.000 0.297 19 R C -0.389 176.069 176.300 0.263 0.000 0.969 19 R CA -0.812 55.362 56.100 0.123 0.000 0.879 19 R CB 1.779 32.124 30.300 0.074 0.000 1.178 19 R HN -0.133 nan 8.270 nan 0.000 0.445 20 A N 2.935 125.951 122.820 0.327 0.000 2.440 20 A HA 0.463 4.783 4.320 -0.000 0.000 0.251 20 A C 0.250 177.884 177.584 0.083 0.000 1.089 20 A CA -0.552 51.680 52.037 0.326 0.000 0.779 20 A CB 0.510 19.726 19.000 0.360 0.000 1.022 20 A HN 0.665 nan 8.150 nan 0.000 0.492 21 V N 0.718 120.610 119.914 -0.036 0.000 2.604 21 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 21 V C -2.716 173.329 176.094 -0.080 0.000 1.043 21 V CA -2.409 59.864 62.300 -0.045 0.000 0.888 21 V CB 1.882 33.680 31.823 -0.043 0.000 0.995 21 V HN 0.771 nan 8.190 nan 0.000 0.429 22 P HA 0.354 nan 4.420 nan 0.000 0.286 22 P C -0.580 176.685 177.300 -0.058 0.000 1.321 22 P CA -0.085 62.982 63.100 -0.055 0.000 0.790 22 P CB 1.400 33.078 31.700 -0.036 0.000 0.897 23 V N 0.852 120.725 119.914 -0.070 0.000 2.540 23 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 23 V C -0.059 176.002 176.094 -0.056 0.000 1.035 23 V CA -0.655 61.607 62.300 -0.063 0.000 0.873 23 V CB 1.603 33.383 31.823 -0.071 0.000 0.992 23 V HN 0.471 nan 8.190 nan 0.000 0.428 24 T N 3.702 118.226 114.554 -0.050 0.000 2.767 24 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 24 T C -0.347 174.329 174.700 -0.040 0.000 0.973 24 T CA -0.273 61.800 62.100 -0.044 0.000 0.996 24 T CB 1.069 69.911 68.868 -0.044 0.000 0.927 24 T HN 0.790 nan 8.240 nan 0.000 0.456 25 V N 7.910 127.805 119.914 -0.032 0.000 2.338 25 V HA 0.264 4.384 4.120 -0.000 0.000 0.255 25 V C 0.486 176.573 176.094 -0.011 0.000 1.082 25 V CA -0.635 61.652 62.300 -0.021 0.000 0.951 25 V CB -0.430 31.383 31.823 -0.016 0.000 1.102 25 V HN 0.751 nan 8.190 nan 0.000 0.489 26 I N 4.949 125.514 120.570 -0.008 0.000 2.764 26 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 26 I C 0.024 176.165 176.117 0.039 0.000 1.045 26 I CA -0.431 60.873 61.300 0.007 0.000 1.340 26 I CB 1.606 39.607 38.000 0.001 0.000 1.436 26 I HN 0.445 nan 8.210 nan 0.000 0.567 27 L N 4.779 126.046 121.223 0.073 0.000 2.462 27 L HA 0.616 4.956 4.340 -0.000 0.000 0.255 27 L C -0.152 176.856 176.870 0.230 0.000 1.076 27 L CA -0.207 54.704 54.840 0.119 0.000 0.920 27 L CB 0.700 42.827 42.059 0.113 0.000 1.214 27 L HN 0.602 nan 8.230 nan 0.000 0.472 28 A N 2.197 125.139 122.820 0.204 0.000 2.322 28 A HA 0.860 5.180 4.320 -0.000 0.000 0.269 28 A C 0.406 178.065 177.584 0.124 0.000 1.094 28 A CA 0.251 52.456 52.037 0.280 0.000 0.807 28 A CB 0.583 19.715 19.000 0.219 0.000 1.047 28 A HN 0.819 nan 8.150 nan 0.000 0.487 29 G N -0.119 108.618 108.800 -0.105 0.000 2.605 29 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 29 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 29 G C -3.213 171.511 174.900 -0.293 0.000 1.304 29 G CA -1.732 43.200 45.100 -0.280 0.000 0.941 29 G HN 0.470 nan 8.290 nan 0.000 0.475 30 P HA 0.088 nan 4.420 nan 0.000 0.257 30 P C -0.186 176.991 177.300 -0.204 0.000 1.162 30 P CA 0.114 63.120 63.100 -0.157 0.000 0.762 30 P CB 0.287 31.909 31.700 -0.131 0.000 0.753 31 C N 7.678 126.902 119.300 -0.126 0.000 2.125 31 C HA 0.226 4.686 4.460 -0.000 0.000 0.355 31 C C -1.980 172.966 174.990 -0.073 0.000 1.047 31 C CA -1.709 57.252 59.018 -0.095 0.000 1.501 31 C CB -0.504 27.241 27.740 0.007 0.000 1.783 31 C HN 0.511 nan 8.230 nan 0.000 0.455 32 P HA -0.058 nan 4.420 nan 0.000 0.253 32 P C 0.294 177.518 177.300 -0.126 0.000 1.170 32 P CA 0.735 63.744 63.100 -0.151 0.000 0.806 32 P CB 0.212 31.817 31.700 -0.158 0.000 0.775 33 V N 5.534 125.371 119.914 -0.128 0.000 2.655 33 V HA 0.083 4.203 4.120 -0.000 0.000 0.300 33 V C 0.950 177.008 176.094 -0.061 0.000 1.044 33 V CA 0.685 62.969 62.300 -0.027 0.000 1.095 33 V CB 0.927 32.769 31.823 0.032 0.000 0.952 33 V HN 0.431 nan 8.190 nan 0.000 0.485 34 V N 3.017 123.015 119.914 0.140 0.000 3.276 34 V HA 0.577 4.697 4.120 -0.000 0.000 0.319 34 V C -0.224 176.143 176.094 0.455 0.000 1.476 34 V CA 0.654 63.140 62.300 0.311 0.000 1.097 34 V CB -0.469 31.445 31.823 0.153 0.000 0.988 34 V HN 1.124 nan 8.190 nan 0.000 0.473 35 Q N 0.336 120.343 119.800 0.344 0.000 2.736 35 Q HA 0.571 4.911 4.340 -0.000 0.000 0.273 35 Q C -1.631 174.449 176.000 0.133 0.000 0.948 35 Q CA -0.614 55.316 55.803 0.211 0.000 0.854 35 Q CB 1.982 30.828 28.738 0.180 0.000 1.569 35 Q HN 0.564 nan 8.270 nan 0.000 0.405 36 R N 0.881 121.419 120.500 0.063 0.000 2.836 36 R HA 0.688 5.028 4.340 -0.000 0.000 0.269 36 R C -1.081 175.229 176.300 0.017 0.000 1.010 36 R CA -0.899 55.221 56.100 0.033 0.000 0.930 36 R CB 2.084 32.372 30.300 -0.021 0.000 1.218 36 R HN 0.494 nan 8.270 nan 0.000 0.473 37 R N 0.610 121.112 120.500 0.003 0.000 2.855 37 R HA 0.208 4.548 4.340 -0.000 0.000 0.261 37 R C -1.131 175.104 176.300 -0.108 0.000 1.826 37 R CA -0.342 55.713 56.100 -0.075 0.000 1.435 37 R CB 1.876 32.117 30.300 -0.100 0.000 1.383 37 R HN 0.519 nan 8.270 nan 0.000 0.583 38 T N 3.332 117.832 114.554 -0.091 0.000 2.900 38 T HA 0.043 4.393 4.350 -0.000 0.000 0.307 38 T C -1.082 173.556 174.700 -0.104 0.000 1.065 38 T CA -0.978 61.076 62.100 -0.075 0.000 1.105 38 T CB 0.789 69.620 68.868 -0.061 0.000 0.979 38 T HN 0.251 nan 8.240 nan 0.000 0.544 39 P HA -0.151 nan 4.420 nan 0.000 0.217 39 P C 0.997 178.251 177.300 -0.076 0.000 1.148 39 P CA 1.324 64.381 63.100 -0.072 0.000 0.828 39 P CB 0.249 31.930 31.700 -0.031 0.000 0.783 40 E N 0.151 120.312 120.200 -0.064 0.000 2.106 40 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 40 E C 1.912 178.469 176.600 -0.072 0.000 0.984 40 E CA 1.037 57.404 56.400 -0.056 0.000 0.806 40 E CB -0.135 29.537 29.700 -0.046 0.000 0.750 40 E HN 0.422 nan 8.360 nan 0.000 0.458 41 K N 0.642 120.985 120.400 -0.095 0.000 2.074 41 K HA -0.034 4.286 4.320 -0.000 0.000 0.214 41 K C 1.627 178.131 176.600 -0.160 0.000 1.029 41 K CA 1.134 57.355 56.287 -0.109 0.000 0.966 41 K CB -0.027 32.409 32.500 -0.106 0.000 0.945 41 K HN -0.092 nan 8.250 nan 0.000 0.453 42 D N -1.446 118.788 120.400 -0.277 0.000 2.240 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 42 D C 1.053 177.032 176.300 -0.535 0.000 0.963 42 D CA 1.220 54.946 54.000 -0.456 0.000 0.863 42 D CB 0.627 40.975 40.800 -0.753 0.000 0.973 42 D HN 0.642 nan 8.370 nan 0.000 0.501 43 G N -0.914 107.617 108.800 -0.448 0.000 2.278 43 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.210 43 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.210 43 G C 0.718 175.563 174.900 -0.092 0.000 1.000 43 G CA 0.201 45.168 45.100 -0.221 0.000 0.635 43 G HN 0.258 nan 8.290 nan 0.000 0.495 44 Y N 0.536 120.847 120.300 0.019 0.000 2.342 44 Y HA 0.540 5.090 4.550 0.000 0.000 0.259 44 Y C 1.674 177.590 175.900 0.027 0.000 1.049 44 Y CA 0.867 58.982 58.100 0.025 0.000 1.059 44 Y CB -0.668 37.810 38.460 0.030 0.000 1.026 44 Y HN 0.417 nan 8.280 nan 0.000 0.473 45 T N -0.305 114.370 114.554 0.202 0.000 4.000 45 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 45 T C -0.711 174.087 174.700 0.163 0.000 0.665 45 T CA -0.052 62.117 62.100 0.115 0.000 1.672 45 T CB -1.455 67.462 68.868 0.082 0.000 1.694 45 T HN 0.813 nan 8.240 nan 0.000 0.816 46 A N 1.227 124.161 122.820 0.190 0.000 2.507 46 A HA 1.023 5.343 4.320 -0.000 0.000 0.284 46 A C -1.140 176.534 177.584 0.149 0.000 1.281 46 A CA -0.840 51.311 52.037 0.190 0.000 0.744 46 A CB 1.642 20.773 19.000 0.217 0.000 1.332 46 A HN 0.769 nan 8.150 nan 0.000 0.454 47 V N 0.650 120.662 119.914 0.163 0.000 2.525 47 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 47 V C -0.406 175.779 176.094 0.152 0.000 1.034 47 V CA -0.340 62.039 62.300 0.131 0.000 0.863 47 V CB 1.380 33.256 31.823 0.087 0.000 0.999 47 V HN 0.880 nan 8.190 nan 0.000 0.423 48 Q N 4.536 124.422 119.800 0.143 0.000 2.423 48 Q HA 0.365 4.705 4.340 -0.000 0.000 0.235 48 Q C -0.543 175.534 176.000 0.128 0.000 1.100 48 Q CA -0.389 55.496 55.803 0.137 0.000 0.908 48 Q CB 0.421 29.242 28.738 0.137 0.000 1.312 48 Q HN 0.568 nan 8.270 nan 0.000 0.497 49 L N 1.601 122.902 121.223 0.130 0.000 2.482 49 L HA 0.638 4.978 4.340 -0.000 0.000 0.242 49 L C 0.851 177.784 176.870 0.105 0.000 1.210 49 L CA 0.134 55.044 54.840 0.117 0.000 0.819 49 L CB 0.312 42.462 42.059 0.150 0.000 1.203 49 L HN 0.722 nan 8.230 nan 0.000 0.495 50 G N -1.429 107.424 108.800 0.088 0.000 2.660 50 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 50 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 50 G C -1.231 173.743 174.900 0.124 0.000 1.369 50 G CA -0.174 44.983 45.100 0.096 0.000 0.912 50 G HN 0.399 nan 8.290 nan 0.000 0.479 51 F N -0.064 119.893 119.950 0.011 0.000 2.087 51 F HA 0.568 5.095 4.527 -0.000 0.000 0.204 51 F C 0.323 176.125 175.800 0.003 0.000 1.295 51 F CA -0.525 57.481 58.000 0.009 0.000 1.260 51 F CB -0.129 38.879 39.000 0.014 0.000 1.902 51 F HN 0.279 nan 8.300 nan 0.000 0.150 52 L N 3.549 125.104 121.223 0.553 0.000 2.806 52 L HA -0.067 4.273 4.340 -0.000 0.000 0.282 52 L C -1.899 175.034 176.870 0.105 0.000 1.166 52 L CA -0.282 54.732 54.840 0.289 0.000 0.969 52 L CB -0.771 41.424 42.059 0.227 0.000 1.304 52 L HN 0.190 nan 8.230 nan 0.000 0.474 53 P HA -0.178 nan 4.420 nan 0.000 0.212 53 P C -0.500 176.809 177.300 0.015 0.000 1.027 53 P CA 0.386 63.486 63.100 0.001 0.000 0.913 53 P CB -0.123 31.566 31.700 -0.019 0.000 0.573 54 Q N 0.630 120.437 119.800 0.011 0.000 2.943 54 Q HA -0.186 4.154 4.340 -0.000 0.000 0.398 54 Q C -0.908 175.103 176.000 0.017 0.000 1.173 54 Q CA 1.028 56.838 55.803 0.011 0.000 1.154 54 Q CB -1.082 27.663 28.738 0.012 0.000 1.158 54 Q HN 0.310 nan 8.270 nan 0.000 0.479 55 N N 2.891 121.599 118.700 0.012 0.000 3.261 55 N HA 0.158 4.898 4.740 -0.000 0.000 0.227 55 N C -2.917 172.599 175.510 0.010 0.000 1.338 55 N CA -0.946 52.113 53.050 0.014 0.000 0.833 55 N CB 1.447 39.944 38.487 0.017 0.000 1.606 55 N HN 0.468 nan 8.380 nan 0.000 0.649 56 P HA -0.003 nan 4.420 nan 0.000 0.254 56 P C 0.127 177.431 177.300 0.008 0.000 1.467 56 P CA 0.249 63.354 63.100 0.007 0.000 1.281 56 P CB 0.109 31.813 31.700 0.007 0.000 1.754 57 K N 2.168 122.573 120.400 0.008 0.000 2.850 57 K HA -0.267 4.053 4.320 -0.000 0.000 0.254 57 K C 0.396 177.001 176.600 0.009 0.000 0.991 57 K CA 0.966 57.258 56.287 0.008 0.000 0.751 57 K CB -1.279 31.225 32.500 0.007 0.000 1.215 57 K HN 0.348 nan 8.250 nan 0.000 0.473 58 R N -0.341 120.164 120.500 0.009 0.000 2.526 58 R HA 0.026 4.366 4.340 -0.000 0.000 0.223 58 R C 1.513 177.819 176.300 0.010 0.000 1.250 58 R CA 0.552 56.657 56.100 0.009 0.000 1.227 58 R CB 0.015 30.321 30.300 0.009 0.000 1.109 58 R HN 0.157 nan 8.270 nan 0.000 0.499 59 V N 1.025 120.945 119.914 0.010 0.000 3.052 59 V HA -0.125 3.995 4.120 -0.000 0.000 0.254 59 V C 0.295 176.394 176.094 0.009 0.000 1.100 59 V CA 1.199 63.506 62.300 0.011 0.000 1.112 59 V CB -0.596 31.235 31.823 0.014 0.000 0.738 59 V HN 0.767 nan 8.190 nan 0.000 0.469 60 N N 1.548 120.253 118.700 0.007 0.000 1.177 60 N HA -0.438 4.302 4.740 -0.000 0.000 0.103 60 N C 1.258 176.770 175.510 0.004 0.000 0.767 60 N CA 2.204 55.257 53.050 0.005 0.000 0.829 60 N CB -1.350 37.139 38.487 0.004 0.000 0.988 60 N HN 0.516 nan 8.380 nan 0.000 0.668 61 R N -0.236 120.265 120.500 0.001 0.000 2.105 61 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 61 R C -1.104 175.194 176.300 -0.004 0.000 1.135 61 R CA 1.621 57.720 56.100 -0.002 0.000 0.967 61 R CB -1.613 28.685 30.300 -0.003 0.000 0.861 61 R HN 0.627 nan 8.270 nan 0.000 0.442 62 P HA 0.058 nan 4.420 nan 0.000 0.220 62 P C 0.347 177.647 177.300 0.001 0.000 1.806 62 P CA 0.141 63.238 63.100 -0.005 0.000 0.976 62 P CB 0.421 32.121 31.700 0.001 0.000 1.952 63 L N 1.244 122.467 121.223 -0.000 0.000 2.217 63 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 63 L C 1.468 178.348 176.870 0.017 0.000 1.107 63 L CA 0.542 55.389 54.840 0.011 0.000 0.783 63 L CB -0.353 41.713 42.059 0.012 0.000 0.919 63 L HN 0.163 nan 8.230 nan 0.000 0.442 64 K N 0.933 121.328 120.400 -0.009 0.000 3.585 64 K HA -0.232 4.088 4.320 -0.000 0.000 0.272 64 K C 0.658 177.303 176.600 0.075 0.000 0.828 64 K CA 0.368 56.639 56.287 -0.026 0.000 0.631 64 K CB -1.326 31.157 32.500 -0.028 0.000 1.636 64 K HN 0.537 nan 8.250 nan 0.000 0.448 65 G N 0.728 109.585 108.800 0.095 0.000 3.448 65 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.261 65 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.261 65 G C 0.418 175.453 174.900 0.224 0.000 1.173 65 G CA 0.153 45.336 45.100 0.138 0.000 0.835 65 G HN 0.833 nan 8.290 nan 0.000 0.534 66 H N -1.771 117.354 119.070 0.092 0.000 2.832 66 H HA 0.396 4.952 4.556 -0.000 0.000 0.297 66 H C -0.687 174.731 175.328 0.150 0.000 1.103 66 H CA -0.601 55.496 56.048 0.082 0.000 1.201 66 H CB -0.291 29.491 29.762 0.033 0.000 1.291 66 H HN 0.216 nan 8.280 nan 0.000 0.614 67 F N 0.446 120.448 119.950 0.086 0.000 2.787 67 F HA 0.385 4.912 4.527 -0.000 0.000 0.340 67 F C 0.801 176.607 175.800 0.009 0.000 1.232 67 F CA -0.732 57.262 58.000 -0.009 0.000 1.051 67 F CB 1.216 40.231 39.000 0.025 0.000 1.330 67 F HN 0.226 nan 8.300 nan 0.000 0.522 68 A N 4.663 127.657 122.820 0.290 0.000 1.935 68 A HA -0.364 3.956 4.320 -0.000 0.000 0.224 68 A C 1.986 179.510 177.584 -0.100 0.000 1.324 68 A CA 2.642 54.711 52.037 0.054 0.000 0.686 68 A CB -0.545 18.484 19.000 0.048 0.000 0.837 68 A HN 0.804 nan 8.150 nan 0.000 0.481 69 K N -0.503 119.684 120.400 -0.355 0.000 2.259 69 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 69 K C 1.933 178.424 176.600 -0.181 0.000 1.044 69 K CA 1.438 57.501 56.287 -0.373 0.000 0.931 69 K CB -0.897 31.200 32.500 -0.672 0.000 0.726 69 K HN 0.675 nan 8.250 nan 0.000 0.467 70 A N 0.226 122.989 122.820 -0.095 0.000 1.853 70 A HA -0.325 3.995 4.320 -0.000 0.000 0.255 70 A C 2.021 179.585 177.584 -0.034 0.000 2.273 70 A CA 2.789 54.814 52.037 -0.019 0.000 0.797 70 A CB -1.828 17.187 19.000 0.025 0.000 0.844 70 A HN 0.649 nan 8.150 nan 0.000 0.520 71 G N -2.451 106.324 108.800 -0.040 0.000 2.420 71 G HA2 0.025 3.985 3.960 -0.000 0.000 0.305 71 G HA3 0.025 3.985 3.960 -0.000 0.000 0.305 71 G C 0.674 175.561 174.900 -0.022 0.000 0.971 71 G CA 0.994 46.072 45.100 -0.038 0.000 0.843 71 G HN 2.039 nan 8.290 nan 0.000 0.512 72 V N -2.220 117.689 119.914 -0.008 0.000 4.700 72 V HA -0.184 3.936 4.120 -0.000 0.000 0.388 72 V C 0.776 176.874 176.094 0.005 0.000 0.654 72 V CA 0.730 63.031 62.300 0.001 0.000 1.587 72 V CB -1.676 30.147 31.823 0.000 0.000 1.932 72 V HN 1.000 nan 8.190 nan 0.000 0.480 73 E N 4.945 125.153 120.200 0.012 0.000 3.715 73 E HA -0.119 4.231 4.350 -0.000 0.000 0.296 73 E C -1.455 175.160 176.600 0.025 0.000 0.773 73 E CA 0.444 56.856 56.400 0.021 0.000 1.017 73 E CB 0.461 30.178 29.700 0.028 0.000 0.914 73 E HN 0.638 nan 8.360 nan 0.000 0.552 74 P HA -0.039 nan 4.420 nan 0.000 0.273 74 P C 0.928 178.271 177.300 0.071 0.000 1.428 74 P CA -0.074 63.058 63.100 0.054 0.000 0.995 74 P CB 0.526 32.263 31.700 0.062 0.000 1.286 75 V N 2.154 122.102 119.914 0.056 0.000 2.495 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.260 75 V C 2.016 178.143 176.094 0.056 0.000 1.097 75 V CA 1.717 64.045 62.300 0.047 0.000 1.105 75 V CB -1.702 30.142 31.823 0.035 0.000 0.678 75 V HN 0.298 nan 8.190 nan 0.000 0.469 76 R N 0.622 121.176 120.500 0.090 0.000 2.500 76 R HA 0.140 4.480 4.340 -0.000 0.000 0.212 76 R C 0.579 176.927 176.300 0.080 0.000 1.330 76 R CA -0.070 56.079 56.100 0.083 0.000 1.262 76 R CB -1.480 28.919 30.300 0.165 0.000 0.998 76 R HN 0.604 nan 8.270 nan 0.000 0.484 77 I N -1.374 119.237 120.570 0.068 0.000 5.691 77 I HA -0.398 3.772 4.170 -0.000 0.000 0.126 77 I C 0.059 176.226 176.117 0.084 0.000 1.270 77 I CA 1.139 62.474 61.300 0.060 0.000 2.583 77 I CB -0.822 37.197 38.000 0.033 0.000 2.270 77 I HN 0.120 nan 8.210 nan 0.000 0.308 78 L N 1.660 122.926 121.223 0.072 0.000 2.342 78 L HA 0.807 5.147 4.340 -0.000 0.000 0.271 78 L C -0.404 176.509 176.870 0.072 0.000 1.008 78 L CA -0.908 53.983 54.840 0.085 0.000 0.818 78 L CB 1.987 44.096 42.059 0.083 0.000 1.296 78 L HN 0.477 nan 8.230 nan 0.000 0.427 79 R N 0.529 121.079 120.500 0.084 0.000 2.515 79 R HA 0.315 4.654 4.340 -0.000 0.000 0.278 79 R C -0.933 175.420 176.300 0.089 0.000 1.107 79 R CA -0.617 55.523 56.100 0.068 0.000 0.945 79 R CB 2.100 32.430 30.300 0.050 0.000 1.219 79 R HN 0.606 nan 8.270 nan 0.000 0.434 80 E N 2.294 122.543 120.200 0.081 0.000 2.563 80 E HA 0.147 4.497 4.350 -0.000 0.000 0.260 80 E C 0.082 176.751 176.600 0.114 0.000 1.391 80 E CA 0.095 56.559 56.400 0.107 0.000 1.079 80 E CB 0.508 30.261 29.700 0.089 0.000 0.984 80 E HN 0.257 nan 8.360 nan 0.000 0.563 81 I N 2.175 122.834 120.570 0.149 0.000 2.854 81 I HA 0.081 4.251 4.170 -0.000 0.000 0.280 81 I C 0.639 176.848 176.117 0.154 0.000 1.482 81 I CA -0.189 61.199 61.300 0.146 0.000 0.884 81 I CB 0.571 38.701 38.000 0.217 0.000 1.600 81 I HN 0.467 nan 8.210 nan 0.000 0.585 82 R N 2.648 123.206 120.500 0.097 0.000 2.397 82 R HA -0.273 4.067 4.340 -0.000 0.000 0.194 82 R C 0.339 176.719 176.300 0.132 0.000 0.941 82 R CA 2.482 58.635 56.100 0.089 0.000 0.434 82 R CB -0.397 29.932 30.300 0.048 0.000 0.737 82 R HN 0.485 nan 8.270 nan 0.000 0.272 83 D N -1.390 119.094 120.400 0.139 0.000 2.886 83 D HA 0.201 4.841 4.640 -0.000 0.000 0.355 83 D C -0.958 175.489 176.300 0.245 0.000 1.274 83 D CA -0.121 53.974 54.000 0.158 0.000 0.836 83 D CB -0.308 40.559 40.800 0.111 0.000 1.109 83 D HN 0.120 nan 8.370 nan 0.000 0.488 84 F N 0.914 120.895 119.950 0.052 0.000 2.556 84 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 84 F C -0.057 175.768 175.800 0.041 0.000 1.059 84 F CA -0.747 57.278 58.000 0.042 0.000 0.953 84 F CB 1.775 40.801 39.000 0.043 0.000 1.227 84 F HN -0.160 nan 8.300 nan 0.000 0.478 85 N N 4.570 123.030 118.700 -0.400 0.000 3.409 85 N HA 0.105 4.845 4.740 -0.000 0.000 0.169 85 N C -3.086 172.157 175.510 -0.445 0.000 1.443 85 N CA -0.641 52.180 53.050 -0.381 0.000 0.933 85 N CB 0.746 39.166 38.487 -0.112 0.000 1.669 85 N HN 0.406 nan 8.380 nan 0.000 0.640 86 P HA 0.279 nan 4.420 nan 0.000 0.306 86 P C -0.554 176.614 177.300 -0.220 0.000 1.309 86 P CA -0.256 62.596 63.100 -0.414 0.000 0.759 86 P CB 0.647 32.046 31.700 -0.502 0.000 1.314 87 E N -0.252 119.873 120.200 -0.126 0.000 1.939 87 E HA 0.202 4.552 4.350 -0.000 0.000 0.259 87 E C 0.625 177.194 176.600 -0.052 0.000 1.259 87 E CA -0.565 55.794 56.400 -0.069 0.000 0.971 87 E CB -1.157 28.517 29.700 -0.044 0.000 1.055 87 E HN 0.530 nan 8.360 nan 0.000 0.420 88 G N 3.756 112.542 108.800 -0.024 0.000 2.388 88 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.289 88 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.289 88 G C -0.420 174.517 174.900 0.063 0.000 0.791 88 G CA 0.247 45.384 45.100 0.062 0.000 1.619 88 G HN 0.706 nan 8.290 nan 0.000 0.375 89 D N 0.281 120.659 120.400 -0.036 0.000 3.204 89 D HA 0.184 4.824 4.640 -0.000 0.000 0.220 89 D C -0.090 176.154 176.300 -0.093 0.000 1.451 89 D CA 0.114 54.062 54.000 -0.086 0.000 1.183 89 D CB -0.434 40.339 40.800 -0.044 0.000 1.348 89 D HN 0.360 nan 8.370 nan 0.000 0.664 90 T N -0.407 114.079 114.554 -0.113 0.000 0.600 90 T HA -0.143 4.207 4.350 -0.000 0.000 0.767 90 T C -0.160 174.509 174.700 -0.051 0.000 0.991 90 T CA 0.071 62.117 62.100 -0.090 0.000 4.044 90 T CB -0.282 68.530 68.868 -0.093 0.000 2.284 90 T HN 0.170 nan 8.240 nan 0.000 0.395 91 V N 6.164 126.066 119.914 -0.020 0.000 2.405 91 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 91 V C 1.900 177.993 176.094 -0.002 0.000 1.048 91 V CA 0.905 63.222 62.300 0.029 0.000 0.966 91 V CB 1.044 32.947 31.823 0.133 0.000 1.015 91 V HN 1.171 nan 8.190 nan 0.000 0.477 92 T N 5.242 119.786 114.554 -0.016 0.000 2.327 92 T HA -0.149 4.201 4.350 -0.000 0.000 0.228 92 T C 1.318 176.006 174.700 -0.020 0.000 1.459 92 T CA 2.015 64.099 62.100 -0.028 0.000 1.258 92 T CB -0.054 68.796 68.868 -0.031 0.000 0.865 92 T HN 0.583 nan 8.240 nan 0.000 0.390 93 V N -1.100 118.799 119.914 -0.026 0.000 3.870 93 V HA -0.048 4.072 4.120 -0.000 0.000 0.423 93 V C 0.742 176.838 176.094 0.002 0.000 2.151 93 V CA 0.453 62.763 62.300 0.016 0.000 2.234 93 V CB -0.717 31.134 31.823 0.046 0.000 0.963 93 V HN 0.437 nan 8.190 nan 0.000 0.551 94 E N 0.786 120.976 120.200 -0.017 0.000 2.482 94 E HA 0.091 4.441 4.350 -0.000 0.000 0.200 94 E C 1.402 177.961 176.600 -0.070 0.000 1.147 94 E CA 0.692 57.085 56.400 -0.012 0.000 0.912 94 E CB -0.114 29.581 29.700 -0.009 0.000 0.938 94 E HN 0.740 nan 8.360 nan 0.000 0.519 95 I N -0.194 120.260 120.570 -0.194 0.000 2.676 95 I HA -0.109 4.061 4.170 -0.000 0.000 0.259 95 I C 0.106 175.920 176.117 -0.505 0.000 1.194 95 I CA 0.465 61.516 61.300 -0.416 0.000 1.473 95 I CB 0.171 37.743 38.000 -0.713 0.000 1.096 95 I HN 0.018 nan 8.210 nan 0.000 0.443 96 F N 1.609 121.562 119.950 0.006 0.000 2.427 96 F HA 0.440 4.967 4.527 0.000 0.000 0.348 96 F C 0.281 176.082 175.800 0.001 0.000 1.125 96 F CA -1.104 56.895 58.000 -0.002 0.000 0.989 96 F CB 0.777 39.772 39.000 -0.009 0.000 1.165 96 F HN -0.274 nan 8.300 nan 0.000 0.442 97 K N 4.033 124.545 120.400 0.187 0.000 2.118 97 K HA 0.426 4.746 4.320 -0.000 0.000 0.267 97 K C -2.518 174.138 176.600 0.094 0.000 0.991 97 K CA -1.796 54.555 56.287 0.107 0.000 0.916 97 K CB 0.918 33.460 32.500 0.070 0.000 1.041 97 K HN 0.222 nan 8.250 nan 0.000 0.455 98 P HA -0.114 nan 4.420 nan 0.000 0.264 98 P C 0.483 177.800 177.300 0.028 0.000 1.179 98 P CA 1.061 64.183 63.100 0.036 0.000 0.763 98 P CB 0.401 32.117 31.700 0.027 0.000 0.806 99 G N 0.870 109.678 108.800 0.012 0.000 2.175 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 99 G C 0.021 174.926 174.900 0.007 0.000 0.982 99 G CA -0.321 44.783 45.100 0.008 0.000 0.641 99 G HN 0.548 nan 8.290 nan 0.000 0.527 100 E N -0.056 120.150 120.200 0.010 0.000 2.283 100 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 100 E C 0.292 176.865 176.600 -0.045 0.000 1.045 100 E CA -0.676 55.731 56.400 0.011 0.000 0.884 100 E CB 0.932 30.677 29.700 0.076 0.000 1.106 100 E HN 0.254 nan 8.360 nan 0.000 0.408 101 R N 1.156 121.629 120.500 -0.045 0.000 2.437 101 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 101 R C -0.317 175.919 176.300 -0.107 0.000 0.955 101 R CA -0.531 55.524 56.100 -0.076 0.000 0.851 101 R CB 1.418 31.691 30.300 -0.044 0.000 1.161 101 R HN 0.357 nan 8.270 nan 0.000 0.446 102 V N -1.250 118.560 119.914 -0.172 0.000 3.267 102 V HA 0.554 4.674 4.120 -0.000 0.000 0.317 102 V C -0.503 175.516 176.094 -0.124 0.000 1.131 102 V CA -0.684 61.497 62.300 -0.199 0.000 1.031 102 V CB 2.204 33.804 31.823 -0.371 0.000 1.159 102 V HN 0.604 nan 8.190 nan 0.000 0.454 103 D N 1.119 121.457 120.400 -0.103 0.000 2.502 103 D HA 0.367 5.007 4.640 -0.000 0.000 0.301 103 D C -0.232 176.028 176.300 -0.068 0.000 1.202 103 D CA -0.067 53.891 54.000 -0.070 0.000 0.878 103 D CB 1.230 42.003 40.800 -0.045 0.000 1.062 103 D HN 0.479 nan 8.370 nan 0.000 0.499 104 V N 1.102 120.968 119.914 -0.081 0.000 2.814 104 V HA 0.067 4.187 4.120 -0.000 0.000 0.307 104 V C 0.953 177.015 176.094 -0.053 0.000 1.089 104 V CA 0.686 62.945 62.300 -0.069 0.000 1.212 104 V CB 0.937 32.715 31.823 -0.075 0.000 0.912 104 V HN 0.332 nan 8.190 nan 0.000 0.497 105 T N 3.194 117.721 114.554 -0.046 0.000 2.886 105 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 105 T C 0.184 174.855 174.700 -0.048 0.000 1.012 105 T CA 0.176 62.250 62.100 -0.043 0.000 0.982 105 T CB 1.808 70.655 68.868 -0.034 0.000 1.018 105 T HN 1.138 nan 8.240 nan 0.000 0.451 106 G N 0.803 109.572 108.800 -0.052 0.000 2.706 106 G HA2 0.588 4.548 3.960 -0.000 0.000 0.307 106 G HA3 0.588 4.548 3.960 -0.000 0.000 0.307 106 G C -1.334 173.530 174.900 -0.060 0.000 1.307 106 G CA -0.527 44.538 45.100 -0.059 0.000 0.790 106 G HN 0.601 nan 8.290 nan 0.000 0.503 107 T N 1.433 115.949 114.554 -0.063 0.000 2.758 107 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 107 T C 0.694 175.349 174.700 -0.075 0.000 0.981 107 T CA -0.070 61.992 62.100 -0.064 0.000 0.965 107 T CB 0.840 69.674 68.868 -0.056 0.000 0.927 107 T HN 0.974 nan 8.240 nan 0.000 0.448 108 S N 3.947 119.590 115.700 -0.096 0.000 2.568 108 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 108 S C 0.093 174.624 174.600 -0.115 0.000 1.338 108 S CA -0.635 57.491 58.200 -0.124 0.000 1.045 108 S CB 0.166 63.251 63.200 -0.191 0.000 0.873 108 S HN 0.572 nan 8.310 nan 0.000 0.516 109 K N 1.554 121.890 120.400 -0.106 0.000 2.448 109 K HA 0.248 4.568 4.320 -0.000 0.000 0.278 109 K C 0.807 177.349 176.600 -0.096 0.000 1.009 109 K CA 0.356 56.595 56.287 -0.079 0.000 0.995 109 K CB 0.124 32.588 32.500 -0.059 0.000 0.917 109 K HN 0.792 nan 8.250 nan 0.000 0.481 110 G N 2.700 111.468 108.800 -0.054 0.000 2.428 110 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.293 110 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.293 110 G C 0.251 175.135 174.900 -0.028 0.000 1.059 110 G CA -0.340 44.738 45.100 -0.037 0.000 1.194 110 G HN 0.606 nan 8.290 nan 0.000 0.435 111 R N 2.314 122.778 120.500 -0.061 0.000 2.363 111 R HA 0.213 4.553 4.340 -0.000 0.000 0.236 111 R C 1.813 178.139 176.300 0.044 0.000 0.966 111 R CA 0.517 56.635 56.100 0.030 0.000 1.100 111 R CB -0.066 30.339 30.300 0.176 0.000 1.125 111 R HN 0.854 nan 8.270 nan 0.000 0.514 112 G N 1.536 110.351 108.800 0.026 0.000 2.578 112 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.275 112 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.275 112 G C -0.230 174.763 174.900 0.154 0.000 1.271 112 G CA -0.275 44.895 45.100 0.116 0.000 0.941 112 G HN 0.427 nan 8.290 nan 0.000 0.564 113 F N 2.540 122.512 119.950 0.036 0.000 2.494 113 F HA 0.494 5.021 4.527 0.000 0.000 0.351 113 F C 1.081 176.854 175.800 -0.046 0.000 1.205 113 F CA -0.345 57.665 58.000 0.018 0.000 1.125 113 F CB -0.391 38.623 39.000 0.025 0.000 1.268 113 F HN 0.770 nan 8.300 nan 0.000 0.593 114 A N 4.705 127.679 122.820 0.256 0.000 2.354 114 A HA 0.552 4.872 4.320 -0.000 0.000 0.269 114 A C 0.361 177.862 177.584 -0.138 0.000 1.109 114 A CA -0.033 51.971 52.037 -0.055 0.000 0.800 114 A CB 0.546 19.373 19.000 -0.288 0.000 1.045 114 A HN 0.841 nan 8.150 nan 0.000 0.489 115 G N 0.164 108.814 108.800 -0.250 0.000 2.420 115 G HA2 0.473 4.433 3.960 -0.000 0.000 0.284 115 G HA3 0.473 4.433 3.960 -0.000 0.000 0.284 115 G C 0.201 174.942 174.900 -0.265 0.000 1.177 115 G CA -0.174 44.763 45.100 -0.272 0.000 0.841 115 G HN 1.256 nan 8.290 nan 0.000 0.527 116 V N 4.591 124.365 119.914 -0.233 0.000 3.230 116 V HA 0.114 4.234 4.120 -0.000 0.000 0.302 116 V C 1.165 177.125 176.094 -0.223 0.000 1.158 116 V CA 0.980 63.114 62.300 -0.276 0.000 1.279 116 V CB 0.583 32.142 31.823 -0.440 0.000 0.983 116 V HN 1.238 nan 8.190 nan 0.000 0.506 117 M N 4.248 123.769 119.600 -0.132 0.000 2.691 117 M HA -0.166 4.314 4.480 -0.000 0.000 0.185 117 M C 0.234 176.471 176.300 -0.104 0.000 0.998 117 M CA 1.659 56.977 55.300 0.028 0.000 0.632 117 M CB -0.985 31.661 32.600 0.078 0.000 1.219 117 M HN 1.044 nan 8.290 nan 0.000 0.829 118 K N -0.279 119.994 120.400 -0.211 0.000 1.218 118 K HA 0.085 4.405 4.320 -0.000 0.000 0.075 118 K C 0.779 176.977 176.600 -0.670 0.000 2.419 118 K CA 0.590 56.678 56.287 -0.331 0.000 1.018 118 K CB -0.561 31.747 32.500 -0.319 0.000 2.696 118 K HN 0.560 nan 8.250 nan 0.000 0.337 119 R N -0.595 119.447 120.500 -0.763 0.000 2.265 119 R HA 0.187 4.527 4.340 -0.000 0.000 0.194 119 R C 0.366 175.950 176.300 -1.193 0.000 0.931 119 R CA 0.937 56.283 56.100 -1.257 0.000 1.032 119 R CB 0.237 29.916 30.300 -1.035 0.000 0.980 119 R HN 0.280 nan 8.270 nan 0.000 0.497 120 W N -0.262 120.930 121.300 -0.180 0.000 1.479 120 W HA 0.262 4.922 4.660 -0.000 0.000 0.224 120 W C -0.347 176.298 176.519 0.211 0.000 0.799 120 W CA -0.706 56.665 57.345 0.042 0.000 1.149 120 W CB -0.007 29.484 29.460 0.052 0.000 0.935 120 W HN -0.024 nan 8.180 nan 0.000 0.454 121 N N 0.999 119.839 118.700 0.234 0.000 2.667 121 N HA -0.237 4.503 4.740 -0.000 0.000 0.263 121 N C -0.715 175.005 175.510 0.349 0.000 1.038 121 N CA 0.767 53.940 53.050 0.205 0.000 0.749 121 N CB -1.459 37.111 38.487 0.139 0.000 0.892 121 N HN -0.019 nan 8.380 nan 0.000 0.546 122 F N 0.215 120.210 119.950 0.076 0.000 2.378 122 F HA 0.543 5.070 4.527 -0.000 0.000 0.319 122 F C 1.838 177.659 175.800 0.035 0.000 1.155 122 F CA -0.537 57.502 58.000 0.066 0.000 1.157 122 F CB 0.349 39.395 39.000 0.076 0.000 1.252 122 F HN 0.217 nan 8.300 nan 0.000 0.550 123 A N 1.714 124.603 122.820 0.115 0.000 1.858 123 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 123 A C 1.529 179.171 177.584 0.096 0.000 1.190 123 A CA 1.677 53.751 52.037 0.063 0.000 0.617 123 A CB -1.318 17.682 19.000 0.000 0.000 0.827 123 A HN 1.487 nan 8.150 nan 0.000 0.443 124 G N -2.470 106.414 108.800 0.142 0.000 2.488 124 G HA2 0.396 4.356 3.960 -0.000 0.000 0.237 124 G HA3 0.396 4.356 3.960 -0.000 0.000 0.237 124 G C 0.368 175.334 174.900 0.109 0.000 1.209 124 G CA -0.150 45.028 45.100 0.130 0.000 0.929 124 G HN 2.039 nan 8.290 nan 0.000 0.578 125 G N -0.985 107.877 108.800 0.105 0.000 2.698 125 G HA2 0.763 4.723 3.960 -0.000 0.000 0.293 125 G HA3 0.763 4.723 3.960 -0.000 0.000 0.293 125 G C -3.156 171.805 174.900 0.101 0.000 1.437 125 G CA -0.140 45.020 45.100 0.100 0.000 0.852 125 G HN 0.675 nan 8.290 nan 0.000 0.499 126 P HA 0.033 nan 4.420 nan 0.000 0.263 126 P C -0.129 177.212 177.300 0.069 0.000 1.162 126 P CA 0.316 63.442 63.100 0.044 0.000 0.758 126 P CB 0.630 32.364 31.700 0.058 0.000 0.773 127 D N 0.250 120.614 120.400 -0.060 0.000 2.328 127 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 127 D C 0.804 177.081 176.300 -0.039 0.000 1.066 127 D CA 0.738 54.615 54.000 -0.205 0.000 0.861 127 D CB 0.350 41.010 40.800 -0.234 0.000 0.912 127 D HN 0.307 nan 8.370 nan 0.000 0.521 128 S N -2.144 113.573 115.700 0.030 0.000 2.800 128 S HA 0.290 4.760 4.470 -0.000 0.000 0.293 128 S C 0.223 174.912 174.600 0.149 0.000 1.209 128 S CA -0.356 57.893 58.200 0.081 0.000 0.884 128 S CB 0.749 63.923 63.200 -0.044 0.000 1.244 128 S HN 0.301 nan 8.310 nan 0.000 0.540 129 H N -0.681 118.434 119.070 0.075 0.000 1.452 129 H HA -0.249 4.307 4.556 -0.000 0.000 0.090 129 H C 1.057 176.422 175.328 0.063 0.000 0.610 129 H CA 0.893 56.974 56.048 0.055 0.000 1.901 129 H CB -1.763 28.024 29.762 0.042 0.000 2.257 129 H HN 1.026 nan 8.280 nan 0.000 0.961 130 G N 1.121 110.058 108.800 0.229 0.000 2.608 130 G HA2 0.257 4.217 3.960 -0.000 0.000 0.291 130 G HA3 0.257 4.217 3.960 -0.000 0.000 0.291 130 G C 0.411 175.383 174.900 0.121 0.000 1.306 130 G CA 0.536 45.713 45.100 0.129 0.000 1.085 130 G HN 0.869 nan 8.290 nan 0.000 0.619 131 A N -1.924 120.937 122.820 0.067 0.000 2.582 131 A HA 0.132 4.452 4.320 -0.000 0.000 0.248 131 A C 1.112 178.732 177.584 0.059 0.000 1.127 131 A CA 1.146 53.208 52.037 0.041 0.000 0.822 131 A CB -0.044 18.939 19.000 -0.028 0.000 1.069 131 A HN 1.010 nan 8.150 nan 0.000 0.522 132 H N -1.343 117.644 119.070 -0.138 0.000 3.233 132 H HA 0.263 4.819 4.556 0.000 0.000 0.263 132 H C 1.041 175.982 175.328 -0.645 0.000 1.168 132 H CA 0.263 56.133 56.048 -0.297 0.000 1.159 132 H CB 0.306 30.066 29.762 -0.003 0.000 1.593 132 H HN 0.750 nan 8.280 nan 0.000 0.580 133 K N 1.082 121.258 120.400 -0.374 0.000 2.361 133 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 133 K C 1.234 177.616 176.600 -0.362 0.000 1.032 133 K CA 0.127 56.217 56.287 -0.328 0.000 1.048 133 K CB 0.569 32.980 32.500 -0.148 0.000 0.842 133 K HN 0.204 nan 8.250 nan 0.000 0.526 134 I N -0.612 119.730 120.570 -0.380 0.000 3.850 134 I HA 0.099 4.269 4.170 -0.000 0.000 0.333 134 I C 0.679 176.777 176.117 -0.032 0.000 1.511 134 I CA 0.036 61.168 61.300 -0.280 0.000 1.199 134 I CB -1.172 36.672 38.000 -0.260 0.000 1.217 134 I HN 0.005 nan 8.210 nan 0.000 0.423 135 H N 3.353 122.431 119.070 0.013 0.000 2.340 135 H HA 0.005 4.561 4.556 -0.000 0.000 0.294 135 H C 0.483 175.845 175.328 0.057 0.000 1.056 135 H CA 1.446 57.488 56.048 -0.009 0.000 1.185 135 H CB -0.363 29.341 29.762 -0.096 0.000 1.379 135 H HN 0.428 nan 8.280 nan 0.000 0.540 136 R N 1.575 122.200 120.500 0.209 0.000 2.220 136 R HA 0.285 4.625 4.340 -0.000 0.000 0.340 136 R C -0.359 175.967 176.300 0.044 0.000 1.076 136 R CA 0.044 56.194 56.100 0.083 0.000 0.920 136 R CB 0.593 30.885 30.300 -0.013 0.000 1.062 136 R HN 0.448 nan 8.270 nan 0.000 0.469 137 H N 2.117 121.214 119.070 0.045 0.000 3.094 137 H HA 0.102 4.658 4.556 -0.000 0.000 0.346 137 H C -2.053 173.337 175.328 0.104 0.000 1.238 137 H CA -1.368 54.703 56.048 0.038 0.000 1.209 137 H CB 2.749 32.520 29.762 0.016 0.000 1.911 137 H HN 0.382 nan 8.280 nan 0.000 0.540 138 P HA 0.060 nan 4.420 nan 0.000 0.249 138 P C 0.912 178.372 177.300 0.265 0.000 1.241 138 P CA 1.194 64.473 63.100 0.298 0.000 0.781 138 P CB 0.607 32.414 31.700 0.178 0.000 1.088 139 G N 0.986 109.909 108.800 0.204 0.000 2.574 139 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.286 139 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.286 139 G C 0.125 175.090 174.900 0.107 0.000 1.212 139 G CA 0.234 45.409 45.100 0.126 0.000 0.979 139 G HN 0.596 nan 8.290 nan 0.000 0.557 140 S N -0.234 115.513 115.700 0.080 0.000 2.624 140 S HA 0.600 5.070 4.470 -0.000 0.000 0.263 140 S C 1.533 176.186 174.600 0.089 0.000 1.287 140 S CA 0.518 58.758 58.200 0.067 0.000 0.990 140 S CB 0.827 64.054 63.200 0.046 0.000 0.950 140 S HN 1.720 nan 8.310 nan 0.000 0.561 141 I N -1.395 119.221 120.570 0.076 0.000 4.779 141 I HA 0.533 4.703 4.170 -0.000 0.000 0.339 141 I C 0.513 176.678 176.117 0.080 0.000 1.293 141 I CA -0.308 61.046 61.300 0.089 0.000 1.324 141 I CB 0.123 38.169 38.000 0.076 0.000 1.424 141 I HN 0.664 nan 8.210 nan 0.000 0.489 142 G N 1.026 109.855 108.800 0.049 0.000 2.896 142 G HA2 0.512 4.472 3.960 -0.000 0.000 0.247 142 G HA3 0.512 4.472 3.960 -0.000 0.000 0.247 142 G C -1.583 173.330 174.900 0.023 0.000 1.187 142 G CA -0.559 44.549 45.100 0.014 0.000 0.837 142 G HN 0.345 nan 8.290 nan 0.000 0.559 143 N N -1.610 117.082 118.700 -0.013 0.000 3.455 143 N HA 0.525 5.265 4.740 -0.000 0.000 0.358 143 N C 0.060 175.561 175.510 -0.017 0.000 1.580 143 N CA -1.030 52.020 53.050 0.001 0.000 0.692 143 N CB 1.384 39.879 38.487 0.014 0.000 1.978 143 N HN 0.228 nan 8.380 nan 0.000 0.651 144 R N 0.635 121.128 120.500 -0.012 0.000 2.641 144 R HA 0.337 4.677 4.340 -0.000 0.000 0.197 144 R C 1.135 177.421 176.300 -0.023 0.000 1.408 144 R CA -0.617 55.474 56.100 -0.016 0.000 1.040 144 R CB -0.325 29.970 30.300 -0.008 0.000 2.279 144 R HN 0.340 nan 8.270 nan 0.000 0.520 145 K N 0.899 121.288 120.400 -0.017 0.000 2.044 145 K HA -0.170 4.150 4.320 -0.000 0.000 0.224 145 K C 1.018 177.604 176.600 -0.024 0.000 1.056 145 K CA 2.218 58.493 56.287 -0.019 0.000 0.962 145 K CB -0.994 31.499 32.500 -0.012 0.000 0.730 145 K HN 0.738 nan 8.250 nan 0.000 0.453 146 T N -0.361 114.182 114.554 -0.018 0.000 2.799 146 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 146 T C -1.448 173.237 174.700 -0.026 0.000 0.973 146 T CA -1.639 60.449 62.100 -0.020 0.000 1.035 146 T CB 2.054 70.919 68.868 -0.006 0.000 0.932 146 T HN 0.003 nan 8.240 nan 0.000 0.469 147 P HA 0.170 nan 4.420 nan 0.000 0.227 147 P C 1.008 178.261 177.300 -0.078 0.000 1.161 147 P CA 0.831 63.891 63.100 -0.067 0.000 0.788 147 P CB -0.334 31.300 31.700 -0.109 0.000 0.822 148 G N 1.359 110.105 108.800 -0.090 0.000 2.303 148 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 148 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 148 G C -0.028 174.816 174.900 -0.093 0.000 1.106 148 G CA 0.101 45.157 45.100 -0.074 0.000 0.900 148 G HN 0.770 nan 8.290 nan 0.000 0.495 149 R N -3.072 117.342 120.500 -0.144 0.000 2.993 149 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 149 R C -1.494 174.662 176.300 -0.240 0.000 0.982 149 R CA -0.961 55.050 56.100 -0.148 0.000 0.832 149 R CB 0.453 30.677 30.300 -0.127 0.000 1.340 149 R HN 0.460 nan 8.270 nan 0.000 0.516 150 V N 2.077 121.886 119.914 -0.176 0.000 2.509 150 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 150 V C -0.369 175.619 176.094 -0.176 0.000 1.047 150 V CA -0.450 61.744 62.300 -0.176 0.000 0.952 150 V CB 0.719 32.514 31.823 -0.047 0.000 0.988 150 V HN 0.495 nan 8.190 nan 0.000 0.469 151 Y N 3.029 123.326 120.300 -0.004 0.000 2.757 151 Y HA -0.012 4.538 4.550 -0.000 0.000 0.344 151 Y C 1.299 177.195 175.900 -0.007 0.000 1.263 151 Y CA 0.163 58.258 58.100 -0.008 0.000 1.493 151 Y CB 0.276 38.726 38.460 -0.017 0.000 1.342 151 Y HN 0.518 nan 8.280 nan 0.000 0.627 152 K N 1.240 121.734 120.400 0.156 0.000 2.630 152 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 152 K C 0.881 177.525 176.600 0.074 0.000 1.024 152 K CA 0.696 57.034 56.287 0.086 0.000 1.157 152 K CB -0.586 31.953 32.500 0.065 0.000 0.899 152 K HN 0.856 nan 8.250 nan 0.000 0.501 153 G N -0.818 108.032 108.800 0.084 0.000 3.531 153 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 153 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 153 G C -0.513 174.377 174.900 -0.015 0.000 1.146 153 G CA -0.551 44.566 45.100 0.029 0.000 0.916 153 G HN 0.158 nan 8.290 nan 0.000 0.637 154 K N 2.172 122.591 120.400 0.032 0.000 2.548 154 K HA 0.028 4.347 4.320 -0.000 0.000 0.277 154 K C 0.416 176.947 176.600 -0.115 0.000 1.001 154 K CA 0.533 56.815 56.287 -0.009 0.000 1.102 154 K CB 0.200 32.746 32.500 0.077 0.000 0.848 154 K HN 0.177 nan 8.250 nan 0.000 0.487 155 K N 4.306 124.518 120.400 -0.313 0.000 2.350 155 K HA 0.207 4.527 4.320 -0.000 0.000 0.279 155 K C 0.049 176.478 176.600 -0.285 0.000 1.027 155 K CA 0.336 56.212 56.287 -0.686 0.000 0.969 155 K CB 0.681 32.110 32.500 -1.785 0.000 0.954 155 K HN 0.468 nan 8.250 nan 0.000 0.474 156 M N 0.926 120.572 119.600 0.078 0.000 2.755 156 M HA 0.366 4.846 4.480 -0.000 0.000 0.273 156 M C -0.851 175.601 176.300 0.254 0.000 1.278 156 M CA -1.167 54.198 55.300 0.110 0.000 0.819 156 M CB 1.926 34.585 32.600 0.097 0.000 1.694 156 M HN 0.638 nan 8.290 nan 0.000 0.460 157 A N 0.657 123.562 122.820 0.141 0.000 2.498 157 A HA 0.652 4.972 4.320 -0.000 0.000 0.239 157 A C 0.295 178.166 177.584 0.479 0.000 1.068 157 A CA 0.756 52.900 52.037 0.179 0.000 0.766 157 A CB -0.387 18.611 19.000 -0.003 0.000 1.003 157 A HN 0.956 nan 8.150 nan 0.000 0.497 158 G N 0.060 109.175 108.800 0.526 0.000 2.488 158 G HA2 0.423 4.383 3.960 -0.000 0.000 0.301 158 G HA3 0.423 4.383 3.960 -0.000 0.000 0.301 158 G C -0.977 174.031 174.900 0.181 0.000 1.339 158 G CA -0.643 44.633 45.100 0.293 0.000 0.803 158 G HN 1.050 nan 8.290 nan 0.000 0.482 159 H N -0.352 118.646 119.070 -0.119 0.000 2.975 159 H HA 0.327 4.883 4.556 -0.000 0.000 0.303 159 H C -1.508 173.867 175.328 0.079 0.000 1.023 159 H CA 0.464 56.487 56.048 -0.042 0.000 1.473 159 H CB 0.566 30.256 29.762 -0.121 0.000 1.498 159 H HN 0.495 nan 8.280 nan 0.000 0.549 160 Y N 5.221 125.162 120.300 -0.598 0.000 2.373 160 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 160 Y C -0.455 175.129 175.900 -0.526 0.000 0.979 160 Y CA 0.475 58.282 58.100 -0.488 0.000 1.080 160 Y CB 1.084 39.338 38.460 -0.344 0.000 1.190 160 Y HN 1.036 nan 8.280 nan 0.000 0.446 161 G N 2.674 111.018 108.800 -0.760 0.000 2.331 161 G HA2 0.451 4.411 3.960 -0.000 0.000 0.402 161 G HA3 0.451 4.411 3.960 -0.000 0.000 0.402 161 G C -0.258 174.476 174.900 -0.277 0.000 1.275 161 G CA -0.380 44.391 45.100 -0.548 0.000 1.003 161 G HN 1.883 nan 8.290 nan 0.000 0.500 162 A N -0.286 122.449 122.820 -0.141 0.000 2.154 162 A HA 0.254 4.574 4.320 -0.000 0.000 0.274 162 A C 0.603 178.177 177.584 -0.016 0.000 1.373 162 A CA 3.188 55.206 52.037 -0.031 0.000 0.751 162 A CB -1.725 17.318 19.000 0.072 0.000 1.149 162 A HN 2.206 nan 8.150 nan 0.000 0.337 163 E N -0.855 119.299 120.200 -0.076 0.000 2.458 163 E HA 0.657 5.007 4.350 -0.000 0.000 0.278 163 E C -0.131 176.429 176.600 -0.067 0.000 1.004 163 E CA -1.365 54.999 56.400 -0.061 0.000 0.823 163 E CB 0.828 30.480 29.700 -0.081 0.000 1.396 163 E HN 0.451 nan 8.360 nan 0.000 0.463 164 R N 1.416 121.886 120.500 -0.050 0.000 2.343 164 R HA 0.264 4.604 4.340 -0.000 0.000 0.326 164 R C -1.178 175.091 176.300 -0.052 0.000 1.055 164 R CA -0.120 55.952 56.100 -0.046 0.000 0.961 164 R CB 0.226 30.506 30.300 -0.033 0.000 0.978 164 R HN 0.378 nan 8.270 nan 0.000 0.443 165 V N 3.614 123.494 119.914 -0.057 0.000 2.628 165 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 165 V C -0.235 175.831 176.094 -0.046 0.000 1.045 165 V CA -0.653 61.613 62.300 -0.056 0.000 0.905 165 V CB 2.346 34.126 31.823 -0.071 0.000 0.997 165 V HN 0.759 nan 8.190 nan 0.000 0.436 166 T N 3.186 117.717 114.554 -0.039 0.000 3.038 166 T HA 0.320 4.670 4.350 -0.000 0.000 0.344 166 T C -0.653 174.026 174.700 -0.034 0.000 1.054 166 T CA -0.176 61.903 62.100 -0.036 0.000 1.092 166 T CB 1.290 70.141 68.868 -0.029 0.000 1.031 166 T HN 0.517 nan 8.240 nan 0.000 0.482 167 V N 5.726 125.616 119.914 -0.040 0.000 2.607 167 V HA 0.655 4.775 4.120 -0.000 0.000 0.289 167 V C -0.231 175.839 176.094 -0.040 0.000 1.053 167 V CA -0.368 61.910 62.300 -0.037 0.000 0.996 167 V CB 0.975 32.773 31.823 -0.041 0.000 0.995 167 V HN 0.819 nan 8.190 nan 0.000 0.476 168 M N 3.909 123.488 119.600 -0.035 0.000 2.872 168 M HA 0.503 4.983 4.480 -0.000 0.000 0.290 168 M C 0.799 177.074 176.300 -0.041 0.000 1.180 168 M CA -0.789 54.488 55.300 -0.037 0.000 0.839 168 M CB 0.790 33.373 32.600 -0.027 0.000 1.667 168 M HN 0.628 nan 8.290 nan 0.000 0.512 169 N N 0.168 118.843 118.700 -0.041 0.000 2.654 169 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 169 N C -1.290 174.189 175.510 -0.051 0.000 1.116 169 N CA 0.343 53.367 53.050 -0.042 0.000 0.730 169 N CB -1.460 37.010 38.487 -0.028 0.000 1.040 169 N HN 0.313 nan 8.380 nan 0.000 0.548 170 L N 1.241 122.424 121.223 -0.067 0.000 2.534 170 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 170 L C 0.956 177.776 176.870 -0.084 0.000 1.178 170 L CA 0.798 55.594 54.840 -0.073 0.000 0.907 170 L CB 0.241 42.249 42.059 -0.086 0.000 1.164 170 L HN 0.129 nan 8.230 nan 0.000 0.482 171 E N 2.361 122.522 120.200 -0.064 0.000 2.376 171 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 171 E C -0.651 175.904 176.600 -0.075 0.000 1.009 171 E CA -0.380 55.985 56.400 -0.060 0.000 0.902 171 E CB 0.989 30.666 29.700 -0.038 0.000 0.972 171 E HN 0.280 nan 8.360 nan 0.000 0.439 172 V N 5.488 125.351 119.914 -0.085 0.000 2.405 172 V HA -0.018 4.102 4.120 -0.000 0.000 0.264 172 V C 1.082 177.148 176.094 -0.047 0.000 1.048 172 V CA -0.082 62.163 62.300 -0.092 0.000 0.966 172 V CB 0.596 32.352 31.823 -0.112 0.000 1.015 172 V HN 0.528 nan 8.190 nan 0.000 0.477 173 V N 3.479 123.367 119.914 -0.043 0.000 2.326 173 V HA 0.062 4.182 4.120 -0.000 0.000 0.164 173 V C 0.905 176.991 176.094 -0.013 0.000 0.987 173 V CA 0.531 62.815 62.300 -0.026 0.000 1.308 173 V CB 0.042 31.845 31.823 -0.033 0.000 0.794 173 V HN 0.851 nan 8.190 nan 0.000 0.448 174 D N -0.829 119.563 120.400 -0.013 0.000 2.383 174 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 174 D C -0.851 175.455 176.300 0.010 0.000 1.170 174 D CA 0.087 54.088 54.000 0.001 0.000 0.977 174 D CB 1.662 42.460 40.800 -0.004 0.000 1.120 174 D HN 0.187 nan 8.370 nan 0.000 0.481 175 V N 2.749 122.677 119.914 0.024 0.000 2.577 175 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 175 V C -1.180 174.935 176.094 0.034 0.000 1.052 175 V CA -0.668 61.656 62.300 0.041 0.000 0.891 175 V CB 1.175 33.042 31.823 0.073 0.000 1.017 175 V HN 0.347 nan 8.190 nan 0.000 0.436 176 I N 10.695 131.282 120.570 0.029 0.000 2.224 176 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 176 I C -1.045 175.086 176.117 0.024 0.000 1.155 176 I CA -2.021 59.292 61.300 0.022 0.000 1.297 176 I CB 1.166 39.175 38.000 0.015 0.000 1.487 176 I HN 0.489 nan 8.210 nan 0.000 0.564 177 P HA -0.207 nan 4.420 nan 0.000 0.221 177 P C 1.310 178.616 177.300 0.010 0.000 1.145 177 P CA 1.041 64.152 63.100 0.019 0.000 0.795 177 P CB 0.649 32.358 31.700 0.016 0.000 0.775 178 E N 1.667 121.873 120.200 0.009 0.000 2.002 178 E HA -0.237 4.113 4.350 -0.000 0.000 0.205 178 E C 1.827 178.429 176.600 0.004 0.000 1.020 178 E CA 1.797 58.200 56.400 0.005 0.000 0.856 178 E CB -0.989 28.715 29.700 0.006 0.000 0.788 178 E HN -0.029 nan 8.360 nan 0.000 0.477 179 E N 0.424 120.629 120.200 0.007 0.000 2.494 179 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 179 E C -0.740 175.866 176.600 0.010 0.000 1.074 179 E CA 0.194 56.598 56.400 0.007 0.000 0.867 179 E CB -0.302 29.403 29.700 0.008 0.000 0.924 179 E HN 0.350 nan 8.360 nan 0.000 0.502 180 N N 0.706 119.413 118.700 0.012 0.000 2.441 180 N HA -0.163 4.577 4.740 -0.000 0.000 0.292 180 N C -1.425 174.104 175.510 0.033 0.000 1.378 180 N CA 0.460 53.520 53.050 0.018 0.000 0.651 180 N CB -0.757 37.732 38.487 0.002 0.000 0.926 180 N HN 0.072 nan 8.380 nan 0.000 0.517 181 L N 1.518 122.766 121.223 0.040 0.000 2.503 181 L HA 0.707 5.047 4.340 -0.000 0.000 0.248 181 L C -0.451 176.450 176.870 0.052 0.000 1.126 181 L CA -0.631 54.235 54.840 0.044 0.000 0.929 181 L CB 1.162 43.237 42.059 0.027 0.000 1.544 181 L HN 0.425 nan 8.230 nan 0.000 0.404 182 L N 0.572 121.816 121.223 0.036 0.000 2.565 182 L HA 0.650 4.990 4.340 -0.000 0.000 0.261 182 L C -1.730 175.136 176.870 -0.008 0.000 0.932 182 L CA -0.043 54.812 54.840 0.025 0.000 0.878 182 L CB 1.932 44.012 42.059 0.035 0.000 1.333 182 L HN 0.308 nan 8.230 nan 0.000 0.409 183 L N 4.737 125.946 121.223 -0.023 0.000 2.333 183 L HA 0.951 5.291 4.340 -0.000 0.000 0.269 183 L C -0.159 176.676 176.870 -0.058 0.000 1.010 183 L CA -0.421 54.396 54.840 -0.038 0.000 0.818 183 L CB 2.046 44.085 42.059 -0.034 0.000 1.306 183 L HN 0.511 nan 8.230 nan 0.000 0.430 184 V N -1.291 118.586 119.914 -0.061 0.000 3.157 184 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 184 V C -0.544 175.514 176.094 -0.059 0.000 1.502 184 V CA -1.027 61.230 62.300 -0.070 0.000 0.997 184 V CB 1.290 33.061 31.823 -0.088 0.000 1.053 184 V HN 0.429 nan 8.190 nan 0.000 0.482 185 K N 1.206 121.571 120.400 -0.058 0.000 3.141 185 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 185 K C 1.178 177.751 176.600 -0.044 0.000 1.282 185 K CA 0.415 56.673 56.287 -0.048 0.000 1.251 185 K CB -0.291 32.184 32.500 -0.043 0.000 1.533 185 K HN 1.276 nan 8.250 nan 0.000 0.409 186 G N 1.947 110.720 108.800 -0.046 0.000 3.403 186 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.226 186 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.226 186 G C 0.705 175.581 174.900 -0.041 0.000 1.312 186 G CA 0.633 45.708 45.100 -0.041 0.000 1.060 186 G HN 0.595 nan 8.290 nan 0.000 0.574 187 A N 0.397 123.194 122.820 -0.039 0.000 3.196 187 A HA 0.468 4.788 4.320 -0.000 0.000 0.275 187 A C 0.453 178.011 177.584 -0.045 0.000 2.036 187 A CA 1.259 53.273 52.037 -0.038 0.000 1.503 187 A CB -0.538 18.442 19.000 -0.034 0.000 0.918 187 A HN 1.841 nan 8.150 nan 0.000 0.599 188 V N 3.971 123.858 119.914 -0.046 0.000 2.447 188 V HA 0.499 4.619 4.120 -0.000 0.000 0.292 188 V C -2.475 173.588 176.094 -0.051 0.000 1.021 188 V CA -2.273 59.997 62.300 -0.051 0.000 0.850 188 V CB 2.110 33.901 31.823 -0.053 0.000 1.005 188 V HN 0.583 nan 8.190 nan 0.000 0.426 189 P HA 0.360 nan 4.420 nan 0.000 0.266 189 P C 0.240 177.504 177.300 -0.061 0.000 1.193 189 P CA 1.457 64.521 63.100 -0.060 0.000 0.770 189 P CB 0.729 32.390 31.700 -0.065 0.000 0.836 190 G N 2.413 111.175 108.800 -0.063 0.000 2.675 190 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 190 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 190 G C -3.027 171.842 174.900 -0.051 0.000 1.215 190 G CA -0.711 44.353 45.100 -0.060 0.000 0.777 190 G HN 0.601 nan 8.290 nan 0.000 0.638 191 P HA 0.127 nan 4.420 nan 0.000 0.274 191 P C 0.190 177.466 177.300 -0.039 0.000 1.260 191 P CA -0.339 62.738 63.100 -0.039 0.000 0.793 191 P CB 0.604 32.284 31.700 -0.034 0.000 1.048 192 N N -0.894 117.786 118.700 -0.033 0.000 2.492 192 N HA 0.306 5.046 4.740 -0.000 0.000 0.260 192 N C 0.750 176.239 175.510 -0.034 0.000 1.215 192 N CA 0.517 53.548 53.050 -0.031 0.000 0.923 192 N CB -0.120 38.353 38.487 -0.024 0.000 1.092 192 N HN 0.770 nan 8.380 nan 0.000 0.448 193 G N 0.603 109.380 108.800 -0.038 0.000 2.303 193 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.260 193 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.260 193 G C 0.022 174.882 174.900 -0.067 0.000 1.106 193 G CA -0.246 44.827 45.100 -0.045 0.000 0.900 193 G HN 0.842 nan 8.290 nan 0.000 0.495 194 G N -0.912 107.839 108.800 -0.081 0.000 2.495 194 G HA2 0.707 4.667 3.960 -0.000 0.000 0.318 194 G HA3 0.707 4.667 3.960 -0.000 0.000 0.318 194 G C -0.088 174.728 174.900 -0.140 0.000 1.257 194 G CA -0.884 44.158 45.100 -0.097 0.000 0.962 194 G HN 1.162 nan 8.290 nan 0.000 0.483 195 L N 3.263 124.395 121.223 -0.151 0.000 2.704 195 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 195 L C 0.302 177.090 176.870 -0.136 0.000 1.147 195 L CA -0.204 54.522 54.840 -0.190 0.000 0.994 195 L CB -0.195 41.773 42.059 -0.151 0.000 1.332 195 L HN 0.355 nan 8.230 nan 0.000 0.471 196 V N 4.358 124.189 119.914 -0.139 0.000 2.555 196 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 196 V C -0.102 175.961 176.094 -0.052 0.000 1.038 196 V CA -0.845 61.405 62.300 -0.083 0.000 0.887 196 V CB 1.613 33.395 31.823 -0.069 0.000 0.991 196 V HN 0.682 nan 8.190 nan 0.000 0.434 197 I N 2.365 122.918 120.570 -0.029 0.000 2.437 197 I HA 0.687 4.857 4.170 -0.000 0.000 0.279 197 I C -0.614 175.507 176.117 0.006 0.000 1.028 197 I CA -0.754 60.551 61.300 0.008 0.000 1.142 197 I CB 1.614 39.623 38.000 0.015 0.000 1.266 197 I HN 0.414 nan 8.210 nan 0.000 0.461 198 V N 7.308 127.237 119.914 0.025 0.000 2.555 198 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 198 V C 0.748 176.865 176.094 0.039 0.000 1.044 198 V CA 0.023 62.314 62.300 -0.015 0.000 1.026 198 V CB 0.788 32.581 31.823 -0.049 0.000 0.981 198 V HN 0.875 nan 8.190 nan 0.000 0.480 199 R N 2.465 122.952 120.500 -0.021 0.000 2.845 199 R HA 0.572 4.912 4.340 -0.000 0.000 0.112 199 R C -0.701 175.619 176.300 0.033 0.000 1.012 199 R CA -0.708 55.408 56.100 0.026 0.000 0.744 199 R CB 0.579 30.871 30.300 -0.013 0.000 0.926 199 R HN 0.757 nan 8.270 nan 0.000 0.376 200 E N 1.237 121.444 120.200 0.012 0.000 2.287 200 E HA 0.204 4.554 4.350 -0.000 0.000 0.274 200 E C -1.065 175.530 176.600 -0.008 0.000 0.896 200 E CA -0.499 55.915 56.400 0.024 0.000 0.788 200 E CB 1.376 31.122 29.700 0.077 0.000 1.244 200 E HN 0.315 nan 8.360 nan 0.000 0.408 201 T N 2.522 117.060 114.554 -0.027 0.000 2.769 201 T HA -0.070 4.280 4.350 -0.000 0.000 0.353 201 T C 0.583 175.278 174.700 -0.008 0.000 1.081 201 T CA 0.513 62.599 62.100 -0.024 0.000 1.118 201 T CB 0.221 69.073 68.868 -0.027 0.000 1.042 201 T HN 0.373 nan 8.240 nan 0.000 0.541 202 K N 0.387 120.782 120.400 -0.008 0.000 2.537 202 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 202 K C 1.365 177.965 176.600 -0.000 0.000 1.041 202 K CA -0.175 56.112 56.287 -0.001 0.000 1.090 202 K CB 0.244 32.743 32.500 -0.001 0.000 0.833 202 K HN 0.480 nan 8.250 nan 0.000 0.493 203 K N -0.939 119.460 120.400 -0.002 0.000 2.360 203 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 203 K C 1.003 177.605 176.600 0.003 0.000 1.046 203 K CA 1.617 57.903 56.287 -0.001 0.000 0.945 203 K CB 0.256 32.754 32.500 -0.003 0.000 0.750 203 K HN 0.016 nan 8.250 nan 0.000 0.464 204 A N -1.200 121.623 122.820 0.006 0.000 1.554 204 A HA 0.704 5.024 4.320 -0.000 0.000 0.198 204 A C 0.053 177.645 177.584 0.012 0.000 1.649 204 A CA 0.214 52.257 52.037 0.009 0.000 1.362 204 A CB 0.039 19.045 19.000 0.011 0.000 1.254 204 A HN 0.602 nan 8.150 nan 0.000 0.492 205 A N 0.000 122.829 122.820 0.014 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486