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 3f1f_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 TKKA 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 0.000 175.951 176.300 -0.582 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 1.452 121.490 120.400 -0.602 0.000 2.276 2 K HA 0.836 5.156 4.320 0.000 0.000 0.259 2 K C 0.444 176.651 176.600 -0.655 0.000 1.001 2 K CA -0.068 55.628 56.287 -0.984 0.000 0.927 2 K CB 0.751 32.938 32.500 -0.522 0.000 0.969 2 K HN 0.802 nan 8.250 nan 0.000 0.490 3 G N 0.727 109.178 108.800 -0.582 0.000 2.655 3 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 3 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 3 G C -2.017 172.927 174.900 0.072 0.000 1.485 3 G CA -0.591 44.485 45.100 -0.040 0.000 0.869 3 G HN 0.519 nan 8.290 nan 0.000 0.540 4 I N 0.429 121.041 120.570 0.069 0.000 2.752 4 I HA 0.538 4.709 4.170 0.000 0.000 0.290 4 I C -1.315 174.771 176.117 -0.052 0.000 1.507 4 I CA -0.847 60.449 61.300 -0.006 0.000 1.038 4 I CB 1.464 39.421 38.000 -0.072 0.000 1.390 4 I HN 0.573 nan 8.210 nan 0.000 0.435 5 L N 6.137 127.245 121.223 -0.191 0.000 2.456 5 L HA 0.939 5.279 4.340 0.000 0.000 0.257 5 L C 0.802 177.334 176.870 -0.563 0.000 1.162 5 L CA -0.080 54.584 54.840 -0.294 0.000 0.808 5 L CB 0.708 42.599 42.059 -0.279 0.000 1.136 5 L HN 0.922 nan 8.230 nan 0.000 0.466 6 G N -0.186 108.451 108.800 -0.273 0.000 2.488 6 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 6 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 6 G C -1.692 173.413 174.900 0.341 0.000 1.339 6 G CA -0.141 44.933 45.100 -0.044 0.000 0.803 6 G HN 0.638 nan 8.290 nan 0.000 0.482 7 V N -1.911 118.171 119.914 0.280 0.000 2.760 7 V HA 0.817 4.937 4.120 0.000 0.000 0.309 7 V C -0.354 175.807 176.094 0.111 0.000 1.077 7 V CA -1.130 61.289 62.300 0.197 0.000 0.910 7 V CB 1.681 33.611 31.823 0.178 0.000 1.008 7 V HN 0.995 nan 8.190 nan 0.000 0.424 8 K N 3.435 123.879 120.400 0.073 0.000 2.378 8 K HA 0.391 4.711 4.320 0.000 0.000 0.288 8 K C 0.785 177.408 176.600 0.038 0.000 1.057 8 K CA 0.310 56.624 56.287 0.045 0.000 0.971 8 K CB 1.563 34.080 32.500 0.028 0.000 0.975 8 K HN 1.129 nan 8.250 nan 0.000 0.475 9 V N 1.749 121.684 119.914 0.035 0.000 2.825 9 V HA 0.402 4.522 4.120 0.000 0.000 0.246 9 V C 0.696 176.800 176.094 0.018 0.000 1.068 9 V CA 1.276 63.594 62.300 0.029 0.000 1.088 9 V CB -0.526 31.317 31.823 0.033 0.000 0.733 9 V HN 0.980 nan 8.190 nan 0.000 0.468 10 G N 0.299 109.108 108.800 0.014 0.000 2.369 10 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 10 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 10 G C -1.121 173.782 174.900 0.004 0.000 1.301 10 G CA -0.446 44.659 45.100 0.007 0.000 0.913 10 G HN 1.263 nan 8.290 nan 0.000 0.540 11 M N -0.686 118.914 119.600 0.000 0.000 2.413 11 M HA 0.843 5.323 4.480 0.000 0.000 0.287 11 M C -0.219 176.078 176.300 -0.005 0.000 1.186 11 M CA -0.208 55.090 55.300 -0.004 0.000 0.927 11 M CB 2.157 34.750 32.600 -0.011 0.000 1.715 11 M HN 1.506 nan 8.290 nan 0.000 0.478 12 T N -0.576 113.974 114.554 -0.007 0.000 2.565 12 T HA 0.820 5.170 4.350 0.000 0.000 0.253 12 T C -0.878 173.805 174.700 -0.028 0.000 0.868 12 T CA -0.966 61.129 62.100 -0.009 0.000 1.213 12 T CB 1.463 70.337 68.868 0.009 0.000 1.518 12 T HN 1.076 nan 8.240 nan 0.000 0.474 13 R N 0.000 120.482 120.500 -0.031 0.000 2.771 13 R HA 0.820 5.160 4.340 0.000 0.000 0.274 13 R C -1.357 174.905 176.300 -0.064 0.000 0.987 13 R CA -1.074 54.971 56.100 -0.090 0.000 0.908 13 R CB 1.432 31.630 30.300 -0.169 0.000 1.213 13 R HN 0.837 nan 8.270 nan 0.000 0.468 14 I N -2.172 118.330 120.570 -0.114 0.000 3.042 14 I HA 0.611 4.781 4.170 0.000 0.000 0.310 14 I C -1.410 174.635 176.117 -0.119 0.000 1.117 14 I CA -1.290 60.025 61.300 0.024 0.000 1.003 14 I CB 1.883 39.915 38.000 0.054 0.000 1.228 14 I HN 0.575 nan 8.210 nan 0.000 0.443 15 F N 1.994 121.944 119.950 -0.001 0.000 2.361 15 F HA 0.627 5.154 4.527 0.000 0.000 0.364 15 F C 0.432 176.232 175.800 -0.001 0.000 1.117 15 F CA -0.579 57.420 58.000 -0.001 0.000 1.071 15 F CB 1.336 40.336 39.000 -0.000 0.000 1.188 15 F HN 0.397 nan 8.300 nan 0.000 0.464 16 R N 4.322 124.884 120.500 0.104 0.000 2.316 16 R HA 0.088 4.428 4.340 0.000 0.000 0.314 16 R C 0.744 177.094 176.300 0.084 0.000 1.069 16 R CA 0.505 56.647 56.100 0.070 0.000 0.959 16 R CB -0.007 30.307 30.300 0.023 0.000 0.987 16 R HN 0.904 nan 8.270 nan 0.000 0.446 17 D N 2.212 122.655 120.400 0.071 0.000 4.581 17 D HA -0.334 4.306 4.640 0.000 0.000 0.261 17 D C -0.429 175.919 176.300 0.080 0.000 0.490 17 D CA 1.801 55.837 54.000 0.060 0.000 1.265 17 D CB -0.491 40.333 40.800 0.040 0.000 0.776 17 D HN 0.559 nan 8.370 nan 0.000 0.351 18 D N 0.790 121.242 120.400 0.087 0.000 3.100 18 D HA 0.399 5.039 4.640 0.000 0.000 0.350 18 D C -0.541 175.832 176.300 0.123 0.000 1.310 18 D CA -0.241 53.824 54.000 0.107 0.000 0.741 18 D CB 0.618 41.455 40.800 0.061 0.000 1.248 18 D HN 0.390 nan 8.370 nan 0.000 0.527 19 R N 0.505 121.091 120.500 0.144 0.000 2.603 19 R HA 0.559 4.899 4.340 0.000 0.000 0.280 19 R C -1.383 174.901 176.300 -0.026 0.000 1.185 19 R CA -0.509 55.633 56.100 0.070 0.000 1.039 19 R CB 0.972 31.288 30.300 0.028 0.000 1.247 19 R HN 0.028 nan 8.270 nan 0.000 0.413 20 A N 2.983 125.698 122.820 -0.176 0.000 2.462 20 A HA 0.467 4.787 4.320 0.000 0.000 0.243 20 A C -0.478 176.906 177.584 -0.334 0.000 1.076 20 A CA -0.123 51.570 52.037 -0.573 0.000 0.773 20 A CB 0.898 19.417 19.000 -0.802 0.000 1.010 20 A HN 0.410 nan 8.150 nan 0.000 0.493 21 V N 5.531 125.242 119.914 -0.338 0.000 2.488 21 V HA 0.346 4.466 4.120 0.000 0.000 0.293 21 V C -2.354 173.644 176.094 -0.159 0.000 1.027 21 V CA -1.269 60.922 62.300 -0.183 0.000 0.862 21 V CB 1.964 33.719 31.823 -0.114 0.000 1.008 21 V HN 0.880 nan 8.190 nan 0.000 0.428 22 P HA 0.326 nan 4.420 nan 0.000 0.276 22 P C -0.865 176.395 177.300 -0.066 0.000 1.235 22 P CA 0.086 63.131 63.100 -0.092 0.000 0.772 22 P CB 1.630 33.284 31.700 -0.076 0.000 0.871 23 V N -0.450 119.432 119.914 -0.052 0.000 2.932 23 V HA 0.610 4.730 4.120 0.000 0.000 0.307 23 V C -0.518 175.560 176.094 -0.026 0.000 1.147 23 V CA -0.703 61.574 62.300 -0.039 0.000 0.951 23 V CB 1.647 33.450 31.823 -0.034 0.000 1.031 23 V HN 0.541 nan 8.190 nan 0.000 0.426 24 T N 2.572 117.112 114.554 -0.023 0.000 2.837 24 T HA 0.603 4.953 4.350 0.000 0.000 0.285 24 T C -0.401 174.295 174.700 -0.007 0.000 0.984 24 T CA -0.273 61.819 62.100 -0.014 0.000 1.049 24 T CB 1.201 70.060 68.868 -0.015 0.000 0.947 24 T HN 0.980 nan 8.240 nan 0.000 0.472 25 V N 7.474 127.390 119.914 0.003 0.000 2.284 25 V HA 0.296 4.416 4.120 0.000 0.000 0.260 25 V C 0.424 176.531 176.094 0.022 0.000 1.084 25 V CA -0.862 61.445 62.300 0.013 0.000 0.894 25 V CB -0.327 31.506 31.823 0.018 0.000 1.119 25 V HN 0.732 nan 8.190 nan 0.000 0.484 26 I N 4.630 125.212 120.570 0.021 0.000 2.823 26 I HA 0.263 4.433 4.170 0.000 0.000 0.290 26 I C 0.067 176.214 176.117 0.049 0.000 1.091 26 I CA -0.225 61.096 61.300 0.035 0.000 1.365 26 I CB 1.233 39.249 38.000 0.026 0.000 1.427 26 I HN 0.474 nan 8.210 nan 0.000 0.583 27 L N 4.505 125.771 121.223 0.073 0.000 2.401 27 L HA 0.548 4.888 4.340 0.000 0.000 0.263 27 L C 0.256 177.173 176.870 0.078 0.000 1.004 27 L CA -0.442 54.450 54.840 0.087 0.000 0.881 27 L CB 1.024 43.151 42.059 0.114 0.000 1.219 27 L HN 0.673 nan 8.230 nan 0.000 0.441 28 A N 4.131 126.960 122.820 0.016 0.000 3.074 28 A HA 0.467 4.787 4.320 0.000 0.000 0.251 28 A C 1.019 178.527 177.584 -0.127 0.000 1.695 28 A CA 0.160 52.140 52.037 -0.096 0.000 1.343 28 A CB -1.080 17.901 19.000 -0.032 0.000 1.078 28 A HN 0.798 nan 8.150 nan 0.000 0.644 29 G N 1.126 109.907 108.800 -0.031 0.000 2.568 29 G HA2 0.306 4.266 3.960 0.000 0.000 0.231 29 G HA3 0.306 4.266 3.960 0.000 0.000 0.231 29 G C -2.469 172.445 174.900 0.023 0.000 1.261 29 G CA -0.648 44.532 45.100 0.133 0.000 0.855 29 G HN 0.372 nan 8.290 nan 0.000 0.576 30 P HA 0.074 nan 4.420 nan 0.000 0.261 30 P C -0.348 176.997 177.300 0.075 0.000 1.173 30 P CA 0.237 63.367 63.100 0.050 0.000 0.760 30 P CB 0.324 32.062 31.700 0.064 0.000 0.783 31 C N 6.877 126.186 119.300 0.014 0.000 2.383 31 C HA 0.387 4.847 4.460 0.000 0.000 0.330 31 C C -2.421 172.589 174.990 0.032 0.000 1.168 31 C CA -1.726 57.313 59.018 0.035 0.000 1.374 31 C CB 1.434 29.144 27.740 -0.050 0.000 2.014 31 C HN 0.449 nan 8.230 nan 0.000 0.439 32 P HA 0.134 nan 4.420 nan 0.000 0.287 32 P C -0.017 177.309 177.300 0.043 0.000 1.307 32 P CA -0.043 63.078 63.100 0.036 0.000 0.777 32 P CB 0.848 32.571 31.700 0.039 0.000 0.883 33 V N 5.729 125.646 119.914 0.005 0.000 2.475 33 V HA -0.064 4.056 4.120 0.000 0.000 0.292 33 V C 0.951 177.058 176.094 0.022 0.000 1.003 33 V CA 0.874 63.169 62.300 -0.009 0.000 1.120 33 V CB -0.018 31.763 31.823 -0.070 0.000 0.937 33 V HN 0.343 nan 8.190 nan 0.000 0.476 34 V N 5.815 125.766 119.914 0.062 0.000 3.471 34 V HA 0.243 4.363 4.120 0.000 0.000 0.258 34 V C 0.584 176.685 176.094 0.013 0.000 1.192 34 V CA 1.138 63.492 62.300 0.091 0.000 1.116 34 V CB -0.357 31.607 31.823 0.235 0.000 0.792 34 V HN 0.983 nan 8.190 nan 0.000 0.459 35 Q N 0.090 119.896 119.800 0.010 0.000 2.468 35 Q HA 0.391 4.731 4.340 0.000 0.000 0.263 35 Q C -1.299 174.672 176.000 -0.047 0.000 0.979 35 Q CA -0.632 55.154 55.803 -0.028 0.000 0.932 35 Q CB 1.867 30.609 28.738 0.007 0.000 1.462 35 Q HN 0.344 nan 8.270 nan 0.000 0.403 36 R N 1.806 122.260 120.500 -0.077 0.000 2.486 36 R HA 0.542 4.882 4.340 0.000 0.000 0.286 36 R C -0.551 175.670 176.300 -0.130 0.000 0.999 36 R CA -0.681 55.354 56.100 -0.108 0.000 0.993 36 R CB 1.085 31.319 30.300 -0.110 0.000 1.084 36 R HN 0.350 nan 8.270 nan 0.000 0.487 37 R N 1.768 122.154 120.500 -0.190 0.000 2.358 37 R HA 0.209 4.549 4.340 0.000 0.000 0.309 37 R C -0.586 175.519 176.300 -0.324 0.000 1.026 37 R CA -0.387 55.520 56.100 -0.321 0.000 0.909 37 R CB 1.580 31.557 30.300 -0.539 0.000 1.153 37 R HN 0.792 nan 8.270 nan 0.000 0.515 38 T N -1.290 113.127 114.554 -0.229 0.000 2.940 38 T HA 0.419 4.769 4.350 0.000 0.000 0.288 38 T C -1.602 173.018 174.700 -0.134 0.000 1.033 38 T CA -1.951 60.055 62.100 -0.156 0.000 1.033 38 T CB 2.373 71.183 68.868 -0.095 0.000 1.079 38 T HN 0.145 nan 8.240 nan 0.000 0.496 39 P HA -0.096 nan 4.420 nan 0.000 0.220 39 P C 1.003 178.294 177.300 -0.015 0.000 1.148 39 P CA 1.074 64.161 63.100 -0.021 0.000 0.803 39 P CB 0.149 31.849 31.700 0.001 0.000 0.782 40 E N 0.973 121.156 120.200 -0.028 0.000 2.097 40 E HA -0.198 4.152 4.350 0.000 0.000 0.196 40 E C 0.579 177.170 176.600 -0.015 0.000 1.000 40 E CA 1.344 57.732 56.400 -0.019 0.000 0.804 40 E CB -0.275 29.409 29.700 -0.026 0.000 0.740 40 E HN 0.413 nan 8.360 nan 0.000 0.454 41 K N -1.001 119.384 120.400 -0.025 0.000 2.609 41 K HA 0.241 4.561 4.320 0.000 0.000 0.195 41 K C -0.250 176.345 176.600 -0.009 0.000 1.144 41 K CA 0.001 56.280 56.287 -0.013 0.000 1.084 41 K CB 0.603 33.093 32.500 -0.017 0.000 0.877 41 K HN -0.113 nan 8.250 nan 0.000 0.540 42 D N -0.285 120.104 120.400 -0.018 0.000 2.267 42 D HA 0.140 4.780 4.640 0.000 0.000 0.297 42 D C 1.081 177.470 176.300 0.148 0.000 1.087 42 D CA 0.960 54.964 54.000 0.006 0.000 0.864 42 D CB 1.230 41.900 40.800 -0.217 0.000 1.557 42 D HN 0.248 nan 8.370 nan 0.000 0.523 43 G N 1.049 109.906 108.800 0.096 0.000 2.217 43 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 43 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 43 G C 0.100 175.141 174.900 0.235 0.000 0.990 43 G CA 0.786 45.982 45.100 0.160 0.000 0.627 43 G HN 0.401 nan 8.290 nan 0.000 0.522 44 Y N -0.515 119.791 120.300 0.010 0.000 2.655 44 Y HA 0.757 5.307 4.550 0.000 0.000 0.336 44 Y C -0.174 175.735 175.900 0.014 0.000 1.154 44 Y CA -1.105 57.004 58.100 0.014 0.000 1.055 44 Y CB 0.589 39.059 38.460 0.017 0.000 1.295 44 Y HN 0.535 nan 8.280 nan 0.000 0.465 45 T N 0.332 114.879 114.554 -0.012 0.000 2.794 45 T HA 0.961 5.311 4.350 0.000 0.000 0.280 45 T C -0.296 174.385 174.700 -0.031 0.000 0.987 45 T CA 0.138 62.179 62.100 -0.099 0.000 0.993 45 T CB 1.064 69.927 68.868 -0.009 0.000 0.939 45 T HN 1.655 nan 8.240 nan 0.000 0.449 46 A N 1.972 124.717 122.820 -0.125 0.000 2.483 46 A HA 0.720 5.040 4.320 0.000 0.000 0.294 46 A C -1.727 175.807 177.584 -0.083 0.000 1.077 46 A CA -0.864 51.166 52.037 -0.012 0.000 0.633 46 A CB 0.979 20.065 19.000 0.144 0.000 1.318 46 A HN 0.924 nan 8.150 nan 0.000 0.455 47 V N 1.187 121.073 119.914 -0.047 0.000 2.569 47 V HA 0.412 4.532 4.120 0.000 0.000 0.301 47 V C -0.175 175.907 176.094 -0.020 0.000 1.044 47 V CA -0.263 61.976 62.300 -0.101 0.000 0.874 47 V CB 1.621 33.283 31.823 -0.268 0.000 1.002 47 V HN 0.885 nan 8.190 nan 0.000 0.424 48 Q N 4.702 124.504 119.800 0.003 0.000 2.381 48 Q HA 0.240 4.580 4.340 0.000 0.000 0.243 48 Q C -0.865 175.172 176.000 0.062 0.000 1.154 48 Q CA -0.436 55.402 55.803 0.058 0.000 0.899 48 Q CB 0.438 29.232 28.738 0.093 0.000 1.396 48 Q HN 0.481 nan 8.270 nan 0.000 0.485 49 L N 3.270 124.533 121.223 0.068 0.000 2.349 49 L HA 0.448 4.788 4.340 0.000 0.000 0.275 49 L C 0.803 177.755 176.870 0.137 0.000 1.115 49 L CA 0.580 55.467 54.840 0.077 0.000 0.820 49 L CB 0.953 43.050 42.059 0.063 0.000 1.135 49 L HN 0.698 nan 8.230 nan 0.000 0.445 50 G N 2.478 111.374 108.800 0.160 0.000 2.488 50 G HA2 0.569 4.529 3.960 0.000 0.000 0.318 50 G HA3 0.569 4.529 3.960 0.000 0.000 0.318 50 G C -1.667 173.403 174.900 0.283 0.000 1.188 50 G CA -0.157 45.076 45.100 0.223 0.000 0.944 50 G HN 0.360 nan 8.290 nan 0.000 0.495 51 F N 0.241 120.226 119.950 0.059 0.000 2.639 51 F HA 0.514 5.041 4.527 0.000 0.000 0.320 51 F C -0.509 175.303 175.800 0.019 0.000 1.128 51 F CA -1.408 56.614 58.000 0.036 0.000 1.037 51 F CB 0.532 39.559 39.000 0.046 0.000 1.288 51 F HN 0.609 nan 8.300 nan 0.000 0.463 52 L N 5.248 126.379 121.223 -0.154 0.000 1.935 52 L HA -0.107 4.233 4.340 0.000 0.000 0.474 52 L C -2.506 174.271 176.870 -0.154 0.000 1.002 52 L CA -0.587 54.049 54.840 -0.340 0.000 1.232 52 L CB -0.546 41.142 42.059 -0.618 0.000 1.316 52 L HN 0.436 nan 8.230 nan 0.000 0.686 53 P HA 0.116 nan 4.420 nan 0.000 0.272 53 P C -0.946 176.289 177.300 -0.109 0.000 1.240 53 P CA 0.029 63.064 63.100 -0.109 0.000 0.791 53 P CB 1.111 32.764 31.700 -0.078 0.000 0.978 54 Q N 1.165 120.898 119.800 -0.112 0.000 2.309 54 Q HA 0.257 4.597 4.340 0.000 0.000 0.273 54 Q C -0.981 174.981 176.000 -0.063 0.000 1.040 54 Q CA -0.585 55.169 55.803 -0.080 0.000 0.834 54 Q CB 1.651 30.346 28.738 -0.070 0.000 1.345 54 Q HN 0.365 nan 8.270 nan 0.000 0.414 55 N N 4.026 122.703 118.700 -0.039 0.000 2.475 55 N HA 0.141 4.881 4.740 0.000 0.000 0.267 55 N C -1.959 173.545 175.510 -0.011 0.000 1.169 55 N CA -1.046 51.989 53.050 -0.025 0.000 0.947 55 N CB 0.682 39.158 38.487 -0.018 0.000 1.061 55 N HN 0.190 nan 8.380 nan 0.000 0.466 56 P HA -0.146 nan 4.420 nan 0.000 0.234 56 P C 0.764 178.076 177.300 0.020 0.000 1.162 56 P CA 1.067 64.175 63.100 0.014 0.000 0.759 56 P CB 0.219 31.926 31.700 0.012 0.000 0.813 57 K N -0.754 119.652 120.400 0.011 0.000 2.155 57 K HA -0.068 4.252 4.320 0.000 0.000 0.203 57 K C 2.044 178.654 176.600 0.016 0.000 1.052 57 K CA 1.239 57.533 56.287 0.011 0.000 0.948 57 K CB -0.546 31.957 32.500 0.005 0.000 0.728 57 K HN -0.059 nan 8.250 nan 0.000 0.448 58 R N 0.467 120.979 120.500 0.020 0.000 2.206 58 R HA 0.184 4.524 4.340 0.000 0.000 0.198 58 R C 1.107 177.432 176.300 0.042 0.000 0.986 58 R CA 0.346 56.461 56.100 0.025 0.000 1.029 58 R CB 0.249 30.561 30.300 0.020 0.000 0.966 58 R HN 0.079 nan 8.270 nan 0.000 0.487 59 V N 1.977 121.927 119.914 0.059 0.000 3.541 59 V HA -0.114 4.006 4.120 0.000 0.000 0.272 59 V C 1.672 177.814 176.094 0.080 0.000 1.215 59 V CA 0.925 63.285 62.300 0.100 0.000 1.176 59 V CB -1.143 30.766 31.823 0.142 0.000 0.854 59 V HN 0.448 nan 8.190 nan 0.000 0.496 60 N N 1.126 119.856 118.700 0.050 0.000 2.182 60 N HA -0.198 4.542 4.740 0.000 0.000 0.192 60 N C 1.006 176.537 175.510 0.036 0.000 1.007 60 N CA 0.664 53.737 53.050 0.038 0.000 0.873 60 N CB 0.081 38.583 38.487 0.025 0.000 0.998 60 N HN 0.559 nan 8.380 nan 0.000 0.436 61 R N 0.574 121.095 120.500 0.035 0.000 2.697 61 R HA -0.057 4.283 4.340 0.000 0.000 0.265 61 R C -1.750 174.565 176.300 0.025 0.000 1.009 61 R CA -0.863 55.249 56.100 0.021 0.000 1.099 61 R CB 0.020 30.328 30.300 0.012 0.000 0.965 61 R HN 0.144 nan 8.270 nan 0.000 0.428 62 P HA -0.110 nan 4.420 nan 0.000 0.234 62 P C 0.530 177.831 177.300 0.001 0.000 1.162 62 P CA 0.882 63.989 63.100 0.012 0.000 0.759 62 P CB 0.029 31.730 31.700 0.002 0.000 0.813 63 L N -0.830 120.380 121.223 -0.022 0.000 2.129 63 L HA -0.247 4.093 4.340 0.000 0.000 0.212 63 L C 2.422 179.269 176.870 -0.039 0.000 1.087 63 L CA 1.420 56.194 54.840 -0.110 0.000 0.757 63 L CB -0.883 41.107 42.059 -0.115 0.000 0.896 63 L HN -0.048 nan 8.230 nan 0.000 0.434 64 K N 0.808 121.275 120.400 0.112 0.000 2.173 64 K HA -0.168 4.152 4.320 0.000 0.000 0.207 64 K C 1.943 178.622 176.600 0.132 0.000 1.046 64 K CA 1.539 57.943 56.287 0.195 0.000 0.929 64 K CB -0.687 31.891 32.500 0.129 0.000 0.720 64 K HN 0.325 nan 8.250 nan 0.000 0.453 65 G N -1.043 107.794 108.800 0.063 0.000 2.421 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 65 G C 1.503 176.416 174.900 0.022 0.000 1.143 65 G CA 0.712 45.836 45.100 0.040 0.000 0.784 65 G HN 0.436 nan 8.290 nan 0.000 0.541 66 H N -0.090 118.902 119.070 -0.130 0.000 2.326 66 H HA 0.016 4.572 4.556 0.000 0.000 0.301 66 H C 2.230 177.468 175.328 -0.148 0.000 1.081 66 H CA 1.145 57.072 56.048 -0.203 0.000 1.334 66 H CB -0.147 29.393 29.762 -0.370 0.000 1.385 66 H HN 0.428 nan 8.280 nan 0.000 0.504 67 F N 0.612 120.615 119.950 0.088 0.000 2.234 67 F HA -0.122 4.405 4.527 0.000 0.000 0.299 67 F C 2.927 178.715 175.800 -0.020 0.000 1.087 67 F CA 0.513 58.530 58.000 0.029 0.000 1.340 67 F CB -0.105 38.927 39.000 0.054 0.000 1.031 67 F HN 0.222 nan 8.300 nan 0.000 0.500 68 A N -0.173 122.739 122.820 0.153 0.000 1.898 68 A HA -0.186 4.134 4.320 0.000 0.000 0.216 68 A C 2.094 179.686 177.584 0.014 0.000 1.181 68 A CA 1.156 53.237 52.037 0.074 0.000 0.620 68 A CB -0.518 18.516 19.000 0.057 0.000 0.819 68 A HN 0.132 nan 8.150 nan 0.000 0.442 69 K N -0.145 120.233 120.400 -0.037 0.000 2.616 69 K HA 0.120 4.440 4.320 0.000 0.000 0.192 69 K C 0.702 177.249 176.600 -0.087 0.000 1.031 69 K CA 0.782 57.024 56.287 -0.075 0.000 1.004 69 K CB -0.241 32.186 32.500 -0.121 0.000 0.810 69 K HN 0.432 nan 8.250 nan 0.000 0.497 70 A N -1.338 121.451 122.820 -0.051 0.000 2.701 70 A HA 0.292 4.612 4.320 0.000 0.000 0.241 70 A C 0.820 178.408 177.584 0.007 0.000 1.231 70 A CA 0.436 52.453 52.037 -0.034 0.000 1.003 70 A CB 0.401 19.371 19.000 -0.051 0.000 1.281 70 A HN 0.219 nan 8.150 nan 0.000 0.600 71 G N -0.016 108.797 108.800 0.022 0.000 2.258 71 G HA2 -0.165 3.795 3.960 0.000 0.000 0.274 71 G HA3 -0.165 3.795 3.960 0.000 0.000 0.274 71 G C 0.177 175.093 174.900 0.027 0.000 1.021 71 G CA 0.553 45.666 45.100 0.023 0.000 0.798 71 G HN 1.138 nan 8.290 nan 0.000 0.507 72 V N -0.808 119.140 119.914 0.057 0.000 2.713 72 V HA 0.592 4.712 4.120 0.000 0.000 0.307 72 V C 0.664 176.729 176.094 -0.049 0.000 1.052 72 V CA -0.972 61.343 62.300 0.025 0.000 0.967 72 V CB 1.871 33.739 31.823 0.075 0.000 1.019 72 V HN 0.419 nan 8.190 nan 0.000 0.459 73 E N 5.319 125.455 120.200 -0.107 0.000 2.351 73 E HA 0.134 4.484 4.350 0.000 0.000 0.266 73 E C -2.293 174.043 176.600 -0.440 0.000 1.031 73 E CA -1.526 54.764 56.400 -0.184 0.000 0.911 73 E CB 0.524 30.148 29.700 -0.127 0.000 0.986 73 E HN 0.440 nan 8.360 nan 0.000 0.446 74 P HA -0.101 nan 4.420 nan 0.000 0.257 74 P C -0.113 176.686 177.300 -0.835 0.000 1.189 74 P CA 0.138 62.450 63.100 -1.313 0.000 0.780 74 P CB 0.151 31.561 31.700 -0.484 0.000 0.772 75 V N 2.398 121.766 119.914 -0.910 0.000 3.556 75 V HA 0.381 4.501 4.120 0.000 0.000 0.292 75 V C 1.791 177.844 176.094 -0.068 0.000 1.030 75 V CA -0.312 61.823 62.300 -0.275 0.000 1.009 75 V CB 0.786 32.566 31.823 -0.071 0.000 1.242 75 V HN 0.413 nan 8.190 nan 0.000 0.431 76 R N -0.630 119.857 120.500 -0.022 0.000 2.146 76 R HA 0.505 4.845 4.340 0.000 0.000 0.206 76 R C 0.201 176.537 176.300 0.061 0.000 1.049 76 R CA 0.313 56.418 56.100 0.009 0.000 1.029 76 R CB 0.259 30.520 30.300 -0.064 0.000 0.949 76 R HN 0.769 nan 8.270 nan 0.000 0.471 77 I N 2.132 122.744 120.570 0.070 0.000 2.686 77 I HA 0.323 4.493 4.170 0.000 0.000 0.295 77 I C -1.538 174.682 176.117 0.173 0.000 1.114 77 I CA -1.227 60.135 61.300 0.103 0.000 1.038 77 I CB 2.551 40.591 38.000 0.067 0.000 1.238 77 I HN 0.088 nan 8.210 nan 0.000 0.420 78 L N 3.322 124.639 121.223 0.155 0.000 2.505 78 L HA 0.784 5.124 4.340 0.000 0.000 0.266 78 L C -1.344 175.596 176.870 0.118 0.000 0.954 78 L CA -0.755 54.183 54.840 0.164 0.000 0.852 78 L CB 2.091 44.263 42.059 0.188 0.000 1.282 78 L HN 0.515 nan 8.230 nan 0.000 0.403 79 R N 1.006 121.579 120.500 0.122 0.000 2.808 79 R HA 0.557 4.897 4.340 0.000 0.000 0.272 79 R C -1.196 175.166 176.300 0.103 0.000 0.995 79 R CA -0.665 55.495 56.100 0.100 0.000 0.917 79 R CB 2.144 32.502 30.300 0.097 0.000 1.217 79 R HN 0.687 nan 8.270 nan 0.000 0.471 80 E N 2.035 122.297 120.200 0.103 0.000 2.249 80 E HA 0.327 4.677 4.350 0.000 0.000 0.280 80 E C -0.216 176.462 176.600 0.130 0.000 1.016 80 E CA -0.560 55.910 56.400 0.116 0.000 0.830 80 E CB 1.218 31.004 29.700 0.144 0.000 1.081 80 E HN 0.233 nan 8.360 nan 0.000 0.395 81 I N 2.763 123.423 120.570 0.150 0.000 2.342 81 I HA 0.256 4.426 4.170 0.000 0.000 0.291 81 I C 0.400 176.644 176.117 0.212 0.000 1.010 81 I CA -0.633 60.790 61.300 0.205 0.000 1.308 81 I CB 0.719 38.930 38.000 0.352 0.000 1.400 81 I HN 0.411 nan 8.210 nan 0.000 0.488 82 R N 5.304 125.919 120.500 0.191 0.000 2.490 82 R HA 0.162 4.502 4.340 0.000 0.000 0.278 82 R C 0.033 176.450 176.300 0.195 0.000 1.069 82 R CA 0.258 56.473 56.100 0.192 0.000 1.080 82 R CB 0.279 30.675 30.300 0.159 0.000 1.030 82 R HN 0.633 nan 8.270 nan 0.000 0.491 83 D N 1.978 122.484 120.400 0.175 0.000 2.751 83 D HA -0.293 4.347 4.640 0.000 0.000 0.233 83 D C -1.111 175.320 176.300 0.217 0.000 1.149 83 D CA 1.489 55.580 54.000 0.152 0.000 0.682 83 D CB -1.078 39.795 40.800 0.121 0.000 1.068 83 D HN 0.493 nan 8.370 nan 0.000 0.429 84 F N 1.087 121.050 119.950 0.022 0.000 2.771 84 F HA 0.240 4.767 4.527 0.000 0.000 0.365 84 F C -0.583 175.213 175.800 -0.007 0.000 1.169 84 F CA -1.013 56.992 58.000 0.008 0.000 1.093 84 F CB 0.777 39.783 39.000 0.010 0.000 1.363 84 F HN -0.284 nan 8.300 nan 0.000 0.496 85 N N 8.439 127.129 118.700 -0.017 0.000 2.501 85 N HA 0.304 5.044 4.740 0.000 0.000 0.245 85 N C -2.226 173.165 175.510 -0.197 0.000 0.974 85 N CA -1.514 51.406 53.050 -0.215 0.000 0.941 85 N CB 1.509 39.944 38.487 -0.087 0.000 1.122 85 N HN 0.426 nan 8.380 nan 0.000 0.507 86 P HA 0.132 nan 4.420 nan 0.000 0.330 86 P C -0.558 176.691 177.300 -0.086 0.000 1.434 86 P CA 0.422 63.403 63.100 -0.198 0.000 0.873 86 P CB 0.368 31.852 31.700 -0.360 0.000 2.146 87 E N -2.288 117.869 120.200 -0.072 0.000 2.320 87 E HA 0.506 4.856 4.350 0.000 0.000 0.264 87 E C 0.405 176.964 176.600 -0.068 0.000 0.923 87 E CA -1.013 55.355 56.400 -0.053 0.000 0.796 87 E CB 0.004 29.690 29.700 -0.024 0.000 1.262 87 E HN 0.381 nan 8.360 nan 0.000 0.428 88 G N 0.585 109.351 108.800 -0.055 0.000 3.266 88 G HA2 0.138 4.098 3.960 0.000 0.000 0.238 88 G HA3 0.138 4.098 3.960 0.000 0.000 0.238 88 G C -0.364 174.510 174.900 -0.044 0.000 1.076 88 G CA 0.704 45.771 45.100 -0.055 0.000 1.804 88 G HN 0.588 nan 8.290 nan 0.000 0.600 89 D N -1.047 119.325 120.400 -0.046 0.000 2.583 89 D HA 0.208 4.848 4.640 0.000 0.000 0.123 89 D C -0.127 176.155 176.300 -0.030 0.000 1.382 89 D CA 0.277 54.258 54.000 -0.031 0.000 1.522 89 D CB 0.517 41.303 40.800 -0.023 0.000 1.976 89 D HN -0.016 nan 8.370 nan 0.000 0.191 90 T N 0.861 115.400 114.554 -0.025 0.000 3.032 90 T HA 0.546 4.896 4.350 0.000 0.000 0.312 90 T C -0.858 173.832 174.700 -0.017 0.000 1.078 90 T CA -0.590 61.500 62.100 -0.017 0.000 1.028 90 T CB 1.728 70.592 68.868 -0.007 0.000 1.091 90 T HN 0.304 nan 8.240 nan 0.000 0.457 91 V N 1.415 121.319 119.914 -0.016 0.000 2.743 91 V HA 0.961 5.081 4.120 0.000 0.000 0.301 91 V C 0.123 176.192 176.094 -0.042 0.000 1.057 91 V CA -0.536 61.754 62.300 -0.017 0.000 1.006 91 V CB 1.078 32.909 31.823 0.014 0.000 1.024 91 V HN 1.038 nan 8.190 nan 0.000 0.473 92 T N -0.204 114.312 114.554 -0.063 0.000 2.838 92 T HA 0.491 4.841 4.350 0.000 0.000 0.292 92 T C 0.956 175.601 174.700 -0.091 0.000 1.113 92 T CA -0.032 62.032 62.100 -0.060 0.000 1.008 92 T CB 1.255 70.102 68.868 -0.035 0.000 1.259 92 T HN 1.440 nan 8.240 nan 0.000 0.520 93 V N -0.939 118.949 119.914 -0.043 0.000 2.828 93 V HA -0.115 4.005 4.120 0.000 0.000 0.260 93 V C 1.901 177.980 176.094 -0.025 0.000 1.101 93 V CA 1.437 63.736 62.300 -0.002 0.000 1.123 93 V CB -1.110 30.740 31.823 0.045 0.000 0.704 93 V HN 0.782 nan 8.190 nan 0.000 0.493 94 E N 1.127 121.297 120.200 -0.051 0.000 2.204 94 E HA -0.124 4.226 4.350 0.000 0.000 0.195 94 E C 2.103 178.647 176.600 -0.093 0.000 0.990 94 E CA 1.771 58.146 56.400 -0.042 0.000 0.821 94 E CB -0.350 29.331 29.700 -0.032 0.000 0.750 94 E HN 0.770 nan 8.360 nan 0.000 0.477 95 I N -0.070 120.364 120.570 -0.226 0.000 2.423 95 I HA -0.195 3.975 4.170 0.000 0.000 0.254 95 I C 0.920 176.823 176.117 -0.356 0.000 1.151 95 I CA 0.867 61.950 61.300 -0.362 0.000 1.421 95 I CB -0.331 37.290 38.000 -0.631 0.000 1.079 95 I HN -0.119 nan 8.210 nan 0.000 0.431 96 F N 1.800 121.729 119.950 -0.036 0.000 2.420 96 F HA 0.404 4.931 4.527 0.000 0.000 0.342 96 F C 0.506 176.292 175.800 -0.024 0.000 1.113 96 F CA -0.869 57.109 58.000 -0.037 0.000 1.059 96 F CB 1.171 40.147 39.000 -0.040 0.000 1.128 96 F HN -0.157 nan 8.300 nan 0.000 0.475 97 K N 4.573 125.084 120.400 0.184 0.000 2.208 97 K HA 0.536 4.856 4.320 0.000 0.000 0.247 97 K C -2.958 173.682 176.600 0.066 0.000 0.953 97 K CA -2.058 54.284 56.287 0.093 0.000 0.837 97 K CB 1.951 34.487 32.500 0.060 0.000 1.131 97 K HN 0.167 nan 8.250 nan 0.000 0.431 98 P HA 0.024 nan 4.420 nan 0.000 0.266 98 P C 0.289 177.594 177.300 0.008 0.000 1.195 98 P CA 1.037 64.148 63.100 0.018 0.000 0.768 98 P CB 0.606 32.316 31.700 0.017 0.000 0.838 99 G N 1.355 110.150 108.800 -0.008 0.000 2.258 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 99 G C 0.330 175.216 174.900 -0.022 0.000 1.006 99 G CA -0.249 44.843 45.100 -0.013 0.000 0.620 99 G HN 0.545 nan 8.290 nan 0.000 0.511 100 E N 0.620 120.808 120.200 -0.019 0.000 2.435 100 E HA 0.447 4.797 4.350 0.000 0.000 0.256 100 E C 0.611 177.157 176.600 -0.091 0.000 1.245 100 E CA 0.153 56.532 56.400 -0.034 0.000 0.989 100 E CB 0.282 29.984 29.700 0.004 0.000 0.983 100 E HN 0.438 nan 8.360 nan 0.000 0.480 101 R N -0.115 120.318 120.500 -0.112 0.000 2.744 101 R HA 0.513 4.853 4.340 0.000 0.000 0.279 101 R C -1.109 175.069 176.300 -0.203 0.000 0.977 101 R CA -0.816 55.199 56.100 -0.142 0.000 0.906 101 R CB 1.776 32.024 30.300 -0.087 0.000 1.197 101 R HN 0.329 nan 8.270 nan 0.000 0.463 102 V N -1.668 118.107 119.914 -0.232 0.000 2.925 102 V HA 0.498 4.618 4.120 0.000 0.000 0.311 102 V C -0.875 175.126 176.094 -0.156 0.000 1.104 102 V CA -1.200 60.934 62.300 -0.277 0.000 0.954 102 V CB 2.384 33.926 31.823 -0.467 0.000 1.022 102 V HN 0.556 nan 8.190 nan 0.000 0.427 103 D N 1.777 122.113 120.400 -0.107 0.000 2.225 103 D HA 0.719 5.359 4.640 0.000 0.000 0.249 103 D C -0.608 175.661 176.300 -0.052 0.000 1.052 103 D CA -0.100 53.864 54.000 -0.061 0.000 0.909 103 D CB 2.202 42.983 40.800 -0.030 0.000 1.186 103 D HN 0.526 nan 8.370 nan 0.000 0.431 104 V N 1.516 121.409 119.914 -0.035 0.000 2.623 104 V HA 0.355 4.475 4.120 0.000 0.000 0.304 104 V C -0.056 176.036 176.094 -0.003 0.000 1.054 104 V CA -0.662 61.626 62.300 -0.021 0.000 0.882 104 V CB 2.196 33.999 31.823 -0.032 0.000 1.002 104 V HN 0.525 nan 8.190 nan 0.000 0.424 105 T N 2.902 117.464 114.554 0.012 0.000 2.895 105 T HA 0.867 5.217 4.350 0.000 0.000 0.283 105 T C 0.235 174.948 174.700 0.021 0.000 1.014 105 T CA -0.308 61.803 62.100 0.018 0.000 1.037 105 T CB 1.856 70.740 68.868 0.027 0.000 1.006 105 T HN 1.135 nan 8.240 nan 0.000 0.468 106 G N 0.624 109.433 108.800 0.016 0.000 2.623 106 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 106 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 106 G C -0.855 174.049 174.900 0.007 0.000 1.437 106 G CA -0.870 44.240 45.100 0.016 0.000 0.798 106 G HN 0.765 nan 8.290 nan 0.000 0.488 107 T N -0.595 113.962 114.554 0.004 0.000 2.762 107 T HA 0.566 4.916 4.350 0.000 0.000 0.303 107 T C 0.917 175.601 174.700 -0.026 0.000 0.977 107 T CA 0.094 62.190 62.100 -0.007 0.000 0.961 107 T CB 0.595 69.462 68.868 -0.001 0.000 0.944 107 T HN 1.260 nan 8.240 nan 0.000 0.481 108 S N 3.482 119.156 115.700 -0.042 0.000 2.572 108 S HA 0.154 4.624 4.470 0.000 0.000 0.262 108 S C 0.263 174.809 174.600 -0.091 0.000 1.375 108 S CA -0.743 57.414 58.200 -0.072 0.000 0.996 108 S CB 0.084 63.224 63.200 -0.101 0.000 0.892 108 S HN 0.756 nan 8.310 nan 0.000 0.562 109 K N 0.610 120.944 120.400 -0.111 0.000 2.436 109 K HA 0.244 4.564 4.320 0.000 0.000 0.275 109 K C 0.684 177.187 176.600 -0.161 0.000 0.999 109 K CA 0.391 56.609 56.287 -0.115 0.000 0.980 109 K CB 0.181 32.616 32.500 -0.109 0.000 0.919 109 K HN 0.781 nan 8.250 nan 0.000 0.484 110 G N 2.454 111.180 108.800 -0.124 0.000 2.394 110 G HA2 0.051 4.011 3.960 0.000 0.000 0.298 110 G HA3 0.051 4.011 3.960 0.000 0.000 0.298 110 G C 0.280 175.085 174.900 -0.158 0.000 1.087 110 G CA -0.381 44.639 45.100 -0.132 0.000 1.035 110 G HN 0.615 nan 8.290 nan 0.000 0.420 111 R N 2.153 122.515 120.500 -0.230 0.000 2.334 111 R HA 0.245 4.585 4.340 0.000 0.000 0.220 111 R C 1.806 178.013 176.300 -0.154 0.000 0.917 111 R CA 0.543 56.524 56.100 -0.199 0.000 1.073 111 R CB 0.140 30.265 30.300 -0.292 0.000 1.056 111 R HN 0.859 nan 8.270 nan 0.000 0.506 112 G N 1.544 110.213 108.800 -0.218 0.000 2.574 112 G HA2 -0.369 3.591 3.960 0.000 0.000 0.282 112 G HA3 -0.369 3.591 3.960 0.000 0.000 0.282 112 G C -0.300 174.358 174.900 -0.404 0.000 1.257 112 G CA -0.177 44.714 45.100 -0.348 0.000 0.956 112 G HN 0.359 nan 8.290 nan 0.000 0.560 113 F N 2.577 122.280 119.950 -0.411 0.000 2.487 113 F HA 0.512 5.039 4.527 0.000 0.000 0.364 113 F C 0.981 176.716 175.800 -0.109 0.000 1.126 113 F CA 0.273 58.148 58.000 -0.208 0.000 1.135 113 F CB -0.028 38.919 39.000 -0.089 0.000 1.127 113 F HN 0.786 nan 8.300 nan 0.000 0.559 114 A N 4.814 127.654 122.820 0.034 0.000 2.303 114 A HA 0.623 4.943 4.320 0.000 0.000 0.317 114 A C 0.262 177.882 177.584 0.059 0.000 1.149 114 A CA -0.203 51.866 52.037 0.053 0.000 0.822 114 A CB 0.554 19.558 19.000 0.008 0.000 1.131 114 A HN 0.898 nan 8.150 nan 0.000 0.493 115 G N 0.063 108.885 108.800 0.035 0.000 2.406 115 G HA2 0.372 4.332 3.960 0.000 0.000 0.251 115 G HA3 0.372 4.332 3.960 0.000 0.000 0.251 115 G C 0.942 175.774 174.900 -0.114 0.000 1.271 115 G CA 0.264 45.355 45.100 -0.014 0.000 0.859 115 G HN 1.330 nan 8.290 nan 0.000 0.540 116 V N 3.947 123.765 119.914 -0.160 0.000 2.453 116 V HA -0.271 3.849 4.120 0.000 0.000 0.252 116 V C 2.637 178.584 176.094 -0.244 0.000 1.068 116 V CA 2.884 65.006 62.300 -0.298 0.000 1.070 116 V CB -0.496 31.013 31.823 -0.524 0.000 0.664 116 V HN 0.830 nan 8.190 nan 0.000 0.461 117 M N 0.157 119.698 119.600 -0.098 0.000 2.108 117 M HA -0.250 4.230 4.480 0.000 0.000 0.257 117 M C 2.160 178.475 176.300 0.026 0.000 1.071 117 M CA 2.795 58.116 55.300 0.036 0.000 1.093 117 M CB -0.447 32.175 32.600 0.038 0.000 1.345 117 M HN 0.388 nan 8.290 nan 0.000 0.403 118 K N -1.638 118.730 120.400 -0.053 0.000 2.287 118 K HA -0.010 4.310 4.320 0.000 0.000 0.199 118 K C 2.260 178.680 176.600 -0.300 0.000 1.061 118 K CA 0.072 56.319 56.287 -0.066 0.000 0.976 118 K CB -0.135 32.371 32.500 0.011 0.000 0.898 118 K HN 0.151 nan 8.250 nan 0.000 0.492 119 R N 0.001 120.193 120.500 -0.514 0.000 2.105 119 R HA -0.139 4.201 4.340 0.000 0.000 0.239 119 R C 0.309 175.856 176.300 -1.255 0.000 1.135 119 R CA 1.585 56.963 56.100 -1.205 0.000 0.967 119 R CB -0.074 29.622 30.300 -1.007 0.000 0.861 119 R HN 0.345 nan 8.270 nan 0.000 0.442 120 W N -0.207 120.923 121.300 -0.284 0.000 2.407 120 W HA 0.301 4.961 4.660 0.000 0.000 0.370 120 W C -0.186 176.419 176.519 0.143 0.000 0.928 120 W CA -0.698 56.613 57.345 -0.057 0.000 2.005 120 W CB -0.100 29.390 29.460 0.050 0.000 1.171 120 W HN 0.139 nan 8.180 nan 0.000 0.572 121 N N 0.278 119.097 118.700 0.198 0.000 2.710 121 N HA -0.262 4.478 4.740 0.000 0.000 0.249 121 N C 0.257 175.954 175.510 0.312 0.000 1.059 121 N CA 0.361 53.531 53.050 0.198 0.000 0.720 121 N CB -1.197 37.374 38.487 0.140 0.000 0.983 121 N HN 0.017 nan 8.380 nan 0.000 0.544 122 F N 0.079 120.083 119.950 0.091 0.000 2.029 122 F HA 0.201 4.728 4.527 0.000 0.000 0.247 122 F C 1.836 177.669 175.800 0.056 0.000 1.087 122 F CA 0.926 58.973 58.000 0.078 0.000 1.245 122 F CB -0.112 38.939 39.000 0.085 0.000 1.773 122 F HN 0.131 nan 8.300 nan 0.000 0.489 123 A N -1.074 121.885 122.820 0.233 0.000 2.733 123 A HA 0.489 4.809 4.320 0.000 0.000 0.232 123 A C 1.049 178.720 177.584 0.145 0.000 1.251 123 A CA 0.615 52.729 52.037 0.129 0.000 1.015 123 A CB -0.720 18.304 19.000 0.041 0.000 1.291 123 A HN 1.273 nan 8.150 nan 0.000 0.595 124 G N 0.156 109.086 108.800 0.217 0.000 2.684 124 G HA2 0.151 4.111 3.960 0.000 0.000 0.332 124 G HA3 0.151 4.111 3.960 0.000 0.000 0.332 124 G C 0.827 175.813 174.900 0.142 0.000 1.306 124 G CA 0.547 45.767 45.100 0.199 0.000 1.002 124 G HN 2.000 nan 8.290 nan 0.000 0.545 125 G N -1.567 107.318 108.800 0.143 0.000 2.708 125 G HA2 0.716 4.676 3.960 0.000 0.000 0.289 125 G HA3 0.716 4.676 3.960 0.000 0.000 0.289 125 G C -3.163 171.831 174.900 0.156 0.000 1.416 125 G CA -0.139 45.032 45.100 0.120 0.000 0.829 125 G HN 0.686 nan 8.290 nan 0.000 0.480 126 P HA 0.115 nan 4.420 nan 0.000 0.260 126 P C -0.136 177.325 177.300 0.269 0.000 1.172 126 P CA 0.121 63.329 63.100 0.180 0.000 0.760 126 P CB 0.697 32.502 31.700 0.176 0.000 0.773 127 D N 0.314 120.826 120.400 0.186 0.000 2.378 127 D HA -0.056 4.584 4.640 0.000 0.000 0.227 127 D C 1.317 177.730 176.300 0.190 0.000 1.012 127 D CA 1.016 55.077 54.000 0.101 0.000 0.905 127 D CB 0.308 41.118 40.800 0.016 0.000 0.895 127 D HN 0.325 nan 8.370 nan 0.000 0.532 128 S N -1.773 114.071 115.700 0.240 0.000 4.098 128 S HA -0.014 4.456 4.470 0.000 0.000 0.193 128 S C 1.111 175.787 174.600 0.128 0.000 1.049 128 S CA -0.358 57.934 58.200 0.154 0.000 1.034 128 S CB -0.274 62.944 63.200 0.030 0.000 1.380 128 S HN 0.182 nan 8.310 nan 0.000 0.629 129 H N 2.106 121.232 119.070 0.093 0.000 2.571 129 H HA 0.336 4.892 4.556 0.000 0.000 0.283 129 H C 0.938 176.302 175.328 0.060 0.000 1.075 129 H CA 0.742 56.828 56.048 0.063 0.000 1.191 129 H CB -0.595 29.194 29.762 0.045 0.000 1.309 129 H HN 0.612 nan 8.280 nan 0.000 0.628 130 G N -2.113 106.784 108.800 0.162 0.000 2.368 130 G HA2 0.255 4.215 3.960 0.000 0.000 0.302 130 G HA3 0.255 4.215 3.960 0.000 0.000 0.302 130 G C 0.114 175.068 174.900 0.091 0.000 1.329 130 G CA -0.325 44.840 45.100 0.108 0.000 0.935 130 G HN 0.333 nan 8.290 nan 0.000 0.590 131 A N -1.305 121.542 122.820 0.044 0.000 3.261 131 A HA -0.294 4.026 4.320 0.000 0.000 0.240 131 A C 1.734 179.281 177.584 -0.063 0.000 0.644 131 A CA 2.326 54.350 52.037 -0.022 0.000 1.228 131 A CB -2.351 16.616 19.000 -0.054 0.000 1.281 131 A HN 2.903 nan 8.150 nan 0.000 0.685 132 H N -0.233 118.718 119.070 -0.199 0.000 3.893 132 H HA -0.257 4.299 4.556 0.000 0.000 0.267 132 H C 1.157 176.183 175.328 -0.504 0.000 0.916 132 H CA 2.217 58.061 56.048 -0.340 0.000 1.217 132 H CB -0.228 29.563 29.762 0.048 0.000 1.286 132 H HN 0.786 nan 8.280 nan 0.000 0.318 133 K N 0.146 120.349 120.400 -0.329 0.000 2.397 133 K HA 0.083 4.403 4.320 0.000 0.000 0.202 133 K C 0.700 177.045 176.600 -0.426 0.000 1.022 133 K CA 0.523 56.641 56.287 -0.281 0.000 1.141 133 K CB 0.423 32.837 32.500 -0.144 0.000 0.857 133 K HN 0.305 nan 8.250 nan 0.000 0.514 134 I N -3.344 116.926 120.570 -0.500 0.000 3.817 134 I HA 0.157 4.327 4.170 0.000 0.000 0.325 134 I C 1.020 177.090 176.117 -0.079 0.000 1.550 134 I CA -0.387 60.680 61.300 -0.388 0.000 1.100 134 I CB -0.394 37.439 38.000 -0.279 0.000 1.216 134 I HN -0.082 nan 8.210 nan 0.000 0.481 135 H N 2.699 121.795 119.070 0.042 0.000 2.253 135 H HA 0.042 4.598 4.556 0.000 0.000 0.296 135 H C 0.968 176.360 175.328 0.107 0.000 1.067 135 H CA 1.880 57.949 56.048 0.034 0.000 1.245 135 H CB -0.135 29.594 29.762 -0.055 0.000 1.364 135 H HN 0.410 nan 8.280 nan 0.000 0.494 136 R N 1.071 121.734 120.500 0.271 0.000 2.555 136 R HA 0.128 4.468 4.340 0.000 0.000 0.272 136 R C 0.011 176.364 176.300 0.088 0.000 1.089 136 R CA -0.104 56.087 56.100 0.151 0.000 1.126 136 R CB 0.149 30.495 30.300 0.078 0.000 1.250 136 R HN 0.411 nan 8.270 nan 0.000 0.551 137 H N 0.582 119.694 119.070 0.070 0.000 2.488 137 H HA 0.115 4.671 4.556 0.000 0.000 0.347 137 H C -1.492 173.908 175.328 0.120 0.000 1.174 137 H CA -1.916 54.170 56.048 0.064 0.000 1.307 137 H CB 1.797 31.578 29.762 0.031 0.000 1.517 137 H HN -0.105 nan 8.280 nan 0.000 0.554 138 P HA 0.059 nan 4.420 nan 0.000 0.227 138 P C 0.666 178.133 177.300 0.277 0.000 1.161 138 P CA 0.907 64.192 63.100 0.307 0.000 0.788 138 P CB 0.677 32.484 31.700 0.177 0.000 0.822 139 G N -0.117 108.799 108.800 0.193 0.000 2.642 139 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 139 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 139 G C 0.034 174.991 174.900 0.095 0.000 1.338 139 G CA -0.215 44.956 45.100 0.119 0.000 0.883 139 G HN 0.396 nan 8.290 nan 0.000 0.570 140 S N -0.780 114.955 115.700 0.058 0.000 2.549 140 S HA 0.289 4.759 4.470 0.000 0.000 0.278 140 S C 1.607 176.233 174.600 0.044 0.000 1.344 140 S CA 1.129 59.352 58.200 0.037 0.000 1.025 140 S CB -0.129 63.082 63.200 0.019 0.000 0.851 140 S HN 1.816 nan 8.310 nan 0.000 0.530 141 I N -0.051 120.526 120.570 0.012 0.000 4.390 141 I HA 0.602 4.772 4.170 0.000 0.000 0.334 141 I C 0.453 176.520 176.117 -0.085 0.000 1.379 141 I CA -0.393 60.900 61.300 -0.011 0.000 1.197 141 I CB 0.066 38.061 38.000 -0.008 0.000 1.396 141 I HN 0.677 nan 8.210 nan 0.000 0.511 142 G N 1.020 109.778 108.800 -0.070 0.000 2.500 142 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 142 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 142 G C -2.005 172.867 174.900 -0.047 0.000 1.242 142 G CA -0.655 44.377 45.100 -0.112 0.000 0.859 142 G HN 0.333 nan 8.290 nan 0.000 0.481 143 N N -1.197 117.476 118.700 -0.044 0.000 3.102 143 N HA 0.599 5.339 4.740 0.000 0.000 0.299 143 N C 0.214 175.714 175.510 -0.016 0.000 1.482 143 N CA -1.065 51.977 53.050 -0.013 0.000 0.785 143 N CB 1.329 39.822 38.487 0.010 0.000 1.680 143 N HN 0.308 nan 8.380 nan 0.000 0.594 144 R N 1.021 121.517 120.500 -0.006 0.000 3.213 144 R HA 0.125 4.465 4.340 0.000 0.000 0.188 144 R C 1.017 177.312 176.300 -0.007 0.000 0.931 144 R CA 0.144 56.240 56.100 -0.007 0.000 1.218 144 R CB -0.317 29.981 30.300 -0.003 0.000 0.742 144 R HN 0.561 nan 8.270 nan 0.000 0.484 145 K N 0.514 120.911 120.400 -0.004 0.000 2.293 145 K HA -0.116 4.204 4.320 0.000 0.000 0.204 145 K C 0.341 176.940 176.600 -0.001 0.000 1.045 145 K CA 1.579 57.864 56.287 -0.003 0.000 0.933 145 K CB -0.238 32.262 32.500 -0.001 0.000 0.736 145 K HN 0.604 nan 8.250 nan 0.000 0.463 146 T N -1.570 112.986 114.554 0.004 0.000 2.841 146 T HA 0.248 4.598 4.350 0.000 0.000 0.285 146 T C -1.906 172.806 174.700 0.020 0.000 0.991 146 T CA -1.756 60.352 62.100 0.012 0.000 0.966 146 T CB 2.087 70.964 68.868 0.015 0.000 0.962 146 T HN -0.171 nan 8.240 nan 0.000 0.438 147 P HA 0.103 nan 4.420 nan 0.000 0.219 147 P C 1.238 178.541 177.300 0.005 0.000 1.150 147 P CA 1.360 64.479 63.100 0.032 0.000 0.814 147 P CB -0.330 31.409 31.700 0.066 0.000 0.787 148 G N 0.934 109.724 108.800 -0.017 0.000 2.132 148 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 148 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 148 G C 0.217 175.094 174.900 -0.040 0.000 0.989 148 G CA 0.350 45.435 45.100 -0.025 0.000 0.676 148 G HN 0.706 nan 8.290 nan 0.000 0.522 149 R N -2.581 117.877 120.500 -0.070 0.000 3.142 149 R HA 0.830 5.170 4.340 0.000 0.000 0.260 149 R C -1.504 174.683 176.300 -0.189 0.000 1.129 149 R CA -0.720 55.327 56.100 -0.087 0.000 0.976 149 R CB 1.086 31.358 30.300 -0.046 0.000 1.396 149 R HN 0.449 nan 8.270 nan 0.000 0.434 150 V N 1.226 121.022 119.914 -0.196 0.000 2.686 150 V HA 0.370 4.490 4.120 0.000 0.000 0.306 150 V C -1.296 174.664 176.094 -0.222 0.000 1.065 150 V CA -0.949 61.149 62.300 -0.336 0.000 0.894 150 V CB 1.662 33.364 31.823 -0.201 0.000 1.004 150 V HN 0.526 nan 8.190 nan 0.000 0.424 151 Y N 2.492 122.781 120.300 -0.019 0.000 2.717 151 Y HA 0.115 4.665 4.550 0.000 0.000 0.330 151 Y C 1.179 177.063 175.900 -0.026 0.000 1.217 151 Y CA -0.582 57.503 58.100 -0.025 0.000 1.506 151 Y CB 0.021 38.460 38.460 -0.035 0.000 1.268 151 Y HN 0.453 nan 8.280 nan 0.000 0.561 152 K N 2.743 123.224 120.400 0.135 0.000 2.245 152 K HA 0.286 4.606 4.320 0.000 0.000 0.281 152 K C 0.865 177.500 176.600 0.057 0.000 1.079 152 K CA 0.724 57.051 56.287 0.068 0.000 1.000 152 K CB -0.397 32.131 32.500 0.047 0.000 1.038 152 K HN 1.087 nan 8.250 nan 0.000 0.430 153 G N 2.632 111.455 108.800 0.038 0.000 2.977 153 G HA2 -0.199 3.761 3.960 0.000 0.000 0.211 153 G HA3 -0.199 3.761 3.960 0.000 0.000 0.211 153 G C -0.031 174.839 174.900 -0.050 0.000 0.994 153 G CA -0.741 44.358 45.100 -0.001 0.000 0.795 153 G HN 0.464 nan 8.290 nan 0.000 0.518 154 K N 2.402 122.800 120.400 -0.005 0.000 2.511 154 K HA 0.120 4.440 4.320 0.000 0.000 0.277 154 K C 0.447 176.960 176.600 -0.146 0.000 1.025 154 K CA 0.465 56.728 56.287 -0.040 0.000 1.112 154 K CB 0.155 32.644 32.500 -0.018 0.000 0.859 154 K HN 0.237 nan 8.250 nan 0.000 0.485 155 K N 5.837 126.051 120.400 -0.311 0.000 2.382 155 K HA 0.071 4.391 4.320 0.000 0.000 0.286 155 K C -0.214 176.237 176.600 -0.249 0.000 1.062 155 K CA 0.561 56.444 56.287 -0.673 0.000 1.000 155 K CB 0.289 32.091 32.500 -1.164 0.000 0.954 155 K HN 0.543 nan 8.250 nan 0.000 0.470 156 M N 1.306 120.918 119.600 0.020 0.000 2.575 156 M HA 0.332 4.812 4.480 0.000 0.000 0.284 156 M C -0.544 175.823 176.300 0.112 0.000 1.253 156 M CA -1.065 54.254 55.300 0.031 0.000 0.861 156 M CB 2.092 34.701 32.600 0.015 0.000 1.733 156 M HN 0.525 nan 8.290 nan 0.000 0.462 157 A N 1.187 124.004 122.820 -0.005 0.000 2.567 157 A HA 0.590 4.910 4.320 0.000 0.000 0.240 157 A C 0.433 177.883 177.584 -0.223 0.000 1.053 157 A CA 0.917 52.915 52.037 -0.066 0.000 0.755 157 A CB -0.496 18.528 19.000 0.039 0.000 0.978 157 A HN 1.008 nan 8.150 nan 0.000 0.507 158 G N 0.631 109.186 108.800 -0.407 0.000 2.490 158 G HA2 0.434 4.394 3.960 0.000 0.000 0.308 158 G HA3 0.434 4.394 3.960 0.000 0.000 0.308 158 G C -0.971 173.660 174.900 -0.449 0.000 1.286 158 G CA -0.834 43.888 45.100 -0.629 0.000 0.825 158 G HN 0.810 nan 8.290 nan 0.000 0.479 159 H N -0.132 118.698 119.070 -0.401 0.000 3.004 159 H HA 0.159 4.715 4.556 0.000 0.000 0.316 159 H C -1.208 174.079 175.328 -0.069 0.000 1.014 159 H CA 1.079 57.019 56.048 -0.181 0.000 1.454 159 H CB 0.610 30.304 29.762 -0.114 0.000 1.472 159 H HN 0.435 nan 8.280 nan 0.000 0.571 160 Y N 2.745 122.937 120.300 -0.180 0.000 2.346 160 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 160 Y C 0.117 175.927 175.900 -0.150 0.000 0.985 160 Y CA 0.139 58.115 58.100 -0.207 0.000 1.112 160 Y CB 1.099 39.390 38.460 -0.282 0.000 1.170 160 Y HN 0.987 nan 8.280 nan 0.000 0.447 161 G N 2.847 111.482 108.800 -0.276 0.000 2.660 161 G HA2 0.243 4.203 3.960 0.000 0.000 0.247 161 G HA3 0.243 4.203 3.960 0.000 0.000 0.247 161 G C 0.331 175.145 174.900 -0.143 0.000 1.328 161 G CA -0.102 44.784 45.100 -0.356 0.000 0.884 161 G HN 2.055 nan 8.290 nan 0.000 0.531 162 A N -1.333 121.413 122.820 -0.123 0.000 2.829 162 A HA -0.065 4.255 4.320 0.000 0.000 0.267 162 A C 0.874 178.443 177.584 -0.025 0.000 1.370 162 A CA 3.390 55.394 52.037 -0.055 0.000 0.900 162 A CB -2.186 16.799 19.000 -0.024 0.000 1.044 162 A HN 2.303 nan 8.150 nan 0.000 0.691 163 E N -0.749 119.432 120.200 -0.031 0.000 2.292 163 E HA 0.578 4.928 4.350 0.000 0.000 0.258 163 E C 0.318 176.916 176.600 -0.005 0.000 1.115 163 E CA -0.934 55.462 56.400 -0.005 0.000 0.929 163 E CB 0.635 30.341 29.700 0.009 0.000 1.161 163 E HN 0.501 nan 8.360 nan 0.000 0.453 164 R N 0.661 121.165 120.500 0.007 0.000 2.340 164 R HA 0.294 4.634 4.340 0.000 0.000 0.300 164 R C -1.408 174.898 176.300 0.011 0.000 1.069 164 R CA -0.329 55.777 56.100 0.010 0.000 0.984 164 R CB 0.692 31.002 30.300 0.015 0.000 1.003 164 R HN 0.405 nan 8.270 nan 0.000 0.459 165 V N 4.057 123.976 119.914 0.008 0.000 2.577 165 V HA 0.277 4.397 4.120 0.000 0.000 0.303 165 V C -0.664 175.435 176.094 0.008 0.000 1.042 165 V CA -0.646 61.658 62.300 0.008 0.000 0.872 165 V CB 2.403 34.226 31.823 -0.001 0.000 0.998 165 V HN 0.889 nan 8.190 nan 0.000 0.423 166 T N 4.353 118.913 114.554 0.011 0.000 2.771 166 T HA 0.563 4.913 4.350 0.000 0.000 0.281 166 T C -0.571 174.131 174.700 0.003 0.000 0.982 166 T CA -0.314 61.790 62.100 0.007 0.000 0.978 166 T CB 1.795 70.669 68.868 0.010 0.000 0.930 166 T HN 0.389 nan 8.240 nan 0.000 0.447 167 V N 5.235 125.146 119.914 -0.005 0.000 2.581 167 V HA 0.560 4.680 4.120 0.000 0.000 0.303 167 V C -0.503 175.581 176.094 -0.018 0.000 1.041 167 V CA -0.948 61.347 62.300 -0.009 0.000 0.907 167 V CB 1.564 33.379 31.823 -0.013 0.000 0.994 167 V HN 0.796 nan 8.190 nan 0.000 0.442 168 M N 4.329 123.918 119.600 -0.017 0.000 2.409 168 M HA 0.355 4.835 4.480 0.000 0.000 0.329 168 M C 0.727 177.006 176.300 -0.034 0.000 1.180 168 M CA -0.089 55.197 55.300 -0.023 0.000 1.053 168 M CB 0.413 33.005 32.600 -0.014 0.000 1.586 168 M HN 0.872 nan 8.290 nan 0.000 0.461 169 N N 1.138 119.812 118.700 -0.044 0.000 2.705 169 N HA -0.173 4.567 4.740 0.000 0.000 0.255 169 N C -1.385 174.089 175.510 -0.059 0.000 1.008 169 N CA -0.163 52.856 53.050 -0.051 0.000 0.742 169 N CB -0.443 38.023 38.487 -0.036 0.000 0.906 169 N HN 0.472 nan 8.380 nan 0.000 0.541 170 L N 1.199 122.376 121.223 -0.076 0.000 2.371 170 L HA 0.180 4.520 4.340 0.000 0.000 0.272 170 L C 0.834 177.644 176.870 -0.100 0.000 1.124 170 L CA -0.364 54.428 54.840 -0.081 0.000 0.816 170 L CB 0.929 42.937 42.059 -0.086 0.000 1.129 170 L HN 0.319 nan 8.230 nan 0.000 0.448 171 E N 2.280 122.430 120.200 -0.083 0.000 2.259 171 E HA 0.282 4.632 4.350 0.000 0.000 0.281 171 E C -1.074 175.468 176.600 -0.097 0.000 1.027 171 E CA -0.844 55.505 56.400 -0.086 0.000 0.838 171 E CB 1.524 31.188 29.700 -0.059 0.000 1.066 171 E HN 0.241 nan 8.360 nan 0.000 0.401 172 V N 5.675 125.517 119.914 -0.120 0.000 2.381 172 V HA -0.043 4.077 4.120 0.000 0.000 0.257 172 V C 1.097 177.158 176.094 -0.055 0.000 1.057 172 V CA -0.187 62.047 62.300 -0.110 0.000 1.013 172 V CB 0.377 32.114 31.823 -0.144 0.000 1.069 172 V HN 0.762 nan 8.190 nan 0.000 0.484 173 V N 2.939 122.828 119.914 -0.042 0.000 2.239 173 V HA -0.020 4.100 4.120 0.000 0.000 0.242 173 V C 0.895 176.986 176.094 -0.007 0.000 1.038 173 V CA 1.617 63.904 62.300 -0.023 0.000 1.002 173 V CB -0.090 31.720 31.823 -0.023 0.000 0.641 173 V HN 0.883 nan 8.190 nan 0.000 0.449 174 D N -1.556 118.843 120.400 -0.001 0.000 2.419 174 D HA 0.516 5.156 4.640 0.000 0.000 0.234 174 D C -1.341 174.973 176.300 0.023 0.000 1.014 174 D CA -0.242 53.766 54.000 0.014 0.000 0.919 174 D CB 2.485 43.295 40.800 0.017 0.000 1.366 174 D HN 0.020 nan 8.370 nan 0.000 0.490 175 V N 2.738 122.671 119.914 0.032 0.000 2.577 175 V HA 0.441 4.561 4.120 0.000 0.000 0.294 175 V C -1.468 174.648 176.094 0.037 0.000 1.052 175 V CA -0.619 61.708 62.300 0.044 0.000 0.891 175 V CB 1.140 33.004 31.823 0.068 0.000 1.017 175 V HN 0.383 nan 8.190 nan 0.000 0.436 176 I N 10.621 131.212 120.570 0.034 0.000 2.313 176 I HA 0.439 4.609 4.170 0.000 0.000 0.286 176 I C -1.149 174.985 176.117 0.028 0.000 1.091 176 I CA -2.023 59.294 61.300 0.029 0.000 1.216 176 I CB 1.531 39.548 38.000 0.027 0.000 1.434 176 I HN 0.475 nan 8.210 nan 0.000 0.487 177 P HA -0.190 nan 4.420 nan 0.000 0.218 177 P C 1.140 178.452 177.300 0.020 0.000 1.148 177 P CA 1.277 64.390 63.100 0.021 0.000 0.822 177 P CB 0.505 32.214 31.700 0.016 0.000 0.784 178 E N 0.481 120.692 120.200 0.019 0.000 2.086 178 E HA -0.192 4.158 4.350 0.000 0.000 0.200 178 E C 1.448 178.061 176.600 0.021 0.000 1.012 178 E CA 1.431 57.842 56.400 0.018 0.000 0.812 178 E CB -0.426 29.284 29.700 0.017 0.000 0.743 178 E HN 0.493 nan 8.360 nan 0.000 0.453 179 E N -0.819 119.397 120.200 0.025 0.000 2.810 179 E HA 0.155 4.505 4.350 0.000 0.000 0.214 179 E C -0.718 175.904 176.600 0.038 0.000 0.980 179 E CA -0.237 56.181 56.400 0.030 0.000 1.159 179 E CB 0.452 30.169 29.700 0.028 0.000 1.047 179 E HN 0.141 nan 8.360 nan 0.000 0.484 180 N N 1.530 120.252 118.700 0.036 0.000 2.725 180 N HA -0.125 4.615 4.740 0.000 0.000 0.256 180 N C -1.226 174.311 175.510 0.046 0.000 1.087 180 N CA 0.599 53.673 53.050 0.040 0.000 0.690 180 N CB -0.618 37.899 38.487 0.050 0.000 0.891 180 N HN 0.144 nan 8.380 nan 0.000 0.553 181 L N 1.188 122.437 121.223 0.042 0.000 2.356 181 L HA 0.519 4.859 4.340 0.000 0.000 0.277 181 L C 0.218 177.115 176.870 0.045 0.000 0.996 181 L CA -0.684 54.182 54.840 0.043 0.000 0.822 181 L CB 1.549 43.630 42.059 0.036 0.000 1.256 181 L HN 0.117 nan 8.230 nan 0.000 0.413 182 L N 3.951 125.202 121.223 0.046 0.000 2.295 182 L HA 0.522 4.862 4.340 0.000 0.000 0.285 182 L C -0.645 176.235 176.870 0.017 0.000 1.035 182 L CA -0.372 54.495 54.840 0.044 0.000 0.806 182 L CB 1.501 43.595 42.059 0.058 0.000 1.214 182 L HN 0.345 nan 8.230 nan 0.000 0.426 183 L N 6.089 127.315 121.223 0.005 0.000 2.295 183 L HA 0.567 4.907 4.340 0.000 0.000 0.281 183 L C -0.227 176.623 176.870 -0.032 0.000 1.018 183 L CA -0.193 54.642 54.840 -0.009 0.000 0.841 183 L CB 1.406 43.465 42.059 -0.001 0.000 1.218 183 L HN 0.445 nan 8.230 nan 0.000 0.424 184 V N 0.317 120.207 119.914 -0.040 0.000 3.177 184 V HA 0.575 4.695 4.120 0.000 0.000 0.319 184 V C 0.686 176.751 176.094 -0.049 0.000 1.125 184 V CA -1.154 61.111 62.300 -0.058 0.000 1.029 184 V CB 1.445 33.223 31.823 -0.075 0.000 1.119 184 V HN 0.418 nan 8.190 nan 0.000 0.452 185 K N 1.189 121.557 120.400 -0.054 0.000 3.358 185 K HA 0.238 4.558 4.320 0.000 0.000 0.297 185 K C 1.331 177.906 176.600 -0.043 0.000 1.064 185 K CA 0.881 57.139 56.287 -0.048 0.000 1.144 185 K CB -0.556 31.915 32.500 -0.049 0.000 1.289 185 K HN 1.270 nan 8.250 nan 0.000 0.372 186 G N 1.478 110.255 108.800 -0.038 0.000 4.148 186 G HA2 -0.413 3.547 3.960 0.000 0.000 0.221 186 G HA3 -0.413 3.547 3.960 0.000 0.000 0.221 186 G C 0.452 175.335 174.900 -0.028 0.000 1.373 186 G CA 0.158 45.238 45.100 -0.032 0.000 0.940 186 G HN 0.592 nan 8.290 nan 0.000 0.610 187 A N 0.645 123.448 122.820 -0.029 0.000 2.770 187 A HA 0.570 4.890 4.320 0.000 0.000 0.292 187 A C 0.186 177.756 177.584 -0.023 0.000 1.604 187 A CA 1.062 53.084 52.037 -0.024 0.000 1.271 187 A CB -0.043 18.944 19.000 -0.022 0.000 1.075 187 A HN 1.894 nan 8.150 nan 0.000 0.573 188 V N 5.356 125.258 119.914 -0.020 0.000 2.686 188 V HA 0.576 4.696 4.120 0.000 0.000 0.306 188 V C -2.365 173.720 176.094 -0.015 0.000 1.065 188 V CA -1.980 60.310 62.300 -0.018 0.000 0.894 188 V CB 2.288 34.102 31.823 -0.017 0.000 1.004 188 V HN 0.727 nan 8.190 nan 0.000 0.424 189 P HA 0.331 nan 4.420 nan 0.000 0.278 189 P C 0.337 177.629 177.300 -0.014 0.000 1.270 189 P CA 1.323 64.413 63.100 -0.017 0.000 0.800 189 P CB 0.175 31.867 31.700 -0.014 0.000 1.142 190 G N -0.646 108.141 108.800 -0.022 0.000 2.819 190 G HA2 -0.082 3.878 3.960 0.000 0.000 0.682 190 G HA3 -0.082 3.878 3.960 0.000 0.000 0.682 190 G C -2.912 171.978 174.900 -0.018 0.000 1.481 190 G CA -0.460 44.630 45.100 -0.017 0.000 0.904 190 G HN 0.679 nan 8.290 nan 0.000 0.563 191 P HA 0.308 nan 4.420 nan 0.000 0.285 191 P C 0.096 177.393 177.300 -0.004 0.000 1.285 191 P CA -0.912 62.179 63.100 -0.015 0.000 0.854 191 P CB 0.899 32.587 31.700 -0.020 0.000 1.180 192 N N -0.749 117.949 118.700 -0.003 0.000 2.329 192 N HA 0.166 4.906 4.740 0.000 0.000 0.237 192 N C 1.187 176.700 175.510 0.006 0.000 1.258 192 N CA 0.986 54.039 53.050 0.004 0.000 0.866 192 N CB -0.310 38.178 38.487 0.002 0.000 1.102 192 N HN 0.797 nan 8.380 nan 0.000 0.440 193 G N 0.100 108.908 108.800 0.013 0.000 2.168 193 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 193 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 193 G C 0.410 175.318 174.900 0.014 0.000 0.977 193 G CA 0.174 45.280 45.100 0.011 0.000 0.659 193 G HN 0.848 nan 8.290 nan 0.000 0.533 194 G N -0.777 108.036 108.800 0.021 0.000 2.448 194 G HA2 0.645 4.605 3.960 0.000 0.000 0.285 194 G HA3 0.645 4.605 3.960 0.000 0.000 0.285 194 G C 0.192 175.123 174.900 0.053 0.000 1.176 194 G CA -0.196 44.920 45.100 0.025 0.000 0.852 194 G HN 1.029 nan 8.290 nan 0.000 0.530 195 L N 1.410 122.669 121.223 0.060 0.000 2.436 195 L HA 0.752 5.092 4.340 0.000 0.000 0.265 195 L C -0.394 176.534 176.870 0.097 0.000 1.168 195 L CA -0.576 54.328 54.840 0.107 0.000 0.815 195 L CB 1.487 43.609 42.059 0.105 0.000 1.109 195 L HN 0.478 nan 8.230 nan 0.000 0.462 196 V N 6.472 126.460 119.914 0.122 0.000 2.851 196 V HA 0.345 4.465 4.120 0.000 0.000 0.290 196 V C -0.856 175.284 176.094 0.075 0.000 1.330 196 V CA -0.581 61.768 62.300 0.081 0.000 0.944 196 V CB 1.770 33.629 31.823 0.060 0.000 1.090 196 V HN 0.829 nan 8.190 nan 0.000 0.436 197 I N 5.605 126.212 120.570 0.061 0.000 2.566 197 I HA 0.922 5.092 4.170 0.000 0.000 0.303 197 I C -1.265 174.881 176.117 0.049 0.000 0.983 197 I CA -0.492 60.841 61.300 0.055 0.000 1.235 197 I CB 2.053 40.092 38.000 0.066 0.000 1.386 197 I HN 0.470 nan 8.210 nan 0.000 0.494 198 V N 5.899 125.855 119.914 0.070 0.000 2.760 198 V HA 0.661 4.781 4.120 0.000 0.000 0.309 198 V C -0.306 175.893 176.094 0.176 0.000 1.077 198 V CA -0.581 61.764 62.300 0.076 0.000 0.910 198 V CB 1.988 33.856 31.823 0.076 0.000 1.008 198 V HN 1.032 nan 8.190 nan 0.000 0.424 199 R N 1.913 122.476 120.500 0.106 0.000 2.766 199 R HA 0.639 4.979 4.340 0.000 0.000 0.270 199 R C -0.750 175.587 176.300 0.061 0.000 1.035 199 R CA -1.019 55.192 56.100 0.184 0.000 0.911 199 R CB 1.775 32.125 30.300 0.083 0.000 1.243 199 R HN 0.553 nan 8.270 nan 0.000 0.460 200 E N 0.825 121.086 120.200 0.101 0.000 2.418 200 E HA 0.086 4.436 4.350 0.000 0.000 0.261 200 E C -0.436 176.153 176.600 -0.018 0.000 1.070 200 E CA 0.230 56.649 56.400 0.031 0.000 0.931 200 E CB 0.874 30.594 29.700 0.033 0.000 0.954 200 E HN 0.452 nan 8.360 nan 0.000 0.439 201 T N 2.753 117.285 114.554 -0.037 0.000 2.865 201 T HA 0.284 4.634 4.350 0.000 0.000 0.302 201 T C -0.227 174.462 174.700 -0.018 0.000 1.078 201 T CA -0.623 61.456 62.100 -0.035 0.000 0.942 201 T CB 0.350 69.189 68.868 -0.047 0.000 1.387 201 T HN 0.271 nan 8.240 nan 0.000 0.557 202 K N 0.415 120.806 120.400 -0.016 0.000 3.206 202 K HA 0.276 4.596 4.320 0.000 0.000 0.180 202 K C 0.577 177.171 176.600 -0.009 0.000 1.088 202 K CA -0.317 55.965 56.287 -0.008 0.000 0.872 202 K CB 0.732 33.230 32.500 -0.003 0.000 0.976 202 K HN 0.357 nan 8.250 nan 0.000 0.564 203 K N 0.542 120.934 120.400 -0.013 0.000 2.211 203 K HA 0.100 4.420 4.320 0.000 0.000 0.203 203 K C 0.199 176.795 176.600 -0.006 0.000 1.050 203 K CA 1.174 57.454 56.287 -0.011 0.000 0.945 203 K CB 0.319 32.810 32.500 -0.014 0.000 0.732 203 K HN 0.274 nan 8.250 nan 0.000 0.451 204 A N 0.000 122.817 122.820 -0.005 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 204 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486