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 3eq1_1_B DATA FIRST_RESID 19 DATA SEQUENCE RVIRVGTRKS QLARIQTDSV VATLKASYPG LQFEIIAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFT KELEHALEKN EVDLVVHSLK DLPTVLPPGF TIGAICKREN DATA SEQUENCE PHDAVVFHPK FVGKTLETLP EKSVVGTSSL RRAAQLQRKF PHLEFRSIQG DATA SEQUENCE NLNTRLRKLD EQQEFSAIIL ATAGLQRMGW HNRVGQILHP EECMYAVGQG DATA SEQUENCE ALGVEVRAKD QDILDLVGVL HDPETLLRCI AERAFLRHLE GGCSVPVAVH DATA SEQUENCE TAMKDGQLYL TGGVWSLDGS DSIQETMQAT IHVPXQHEXX XXDDPQLVGI DATA SEQUENCE TARNIPRGPQ LAAQNLGISL ANLLLSKGAK NILDVARQ 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.237 176.300 -0.105 0.000 0.893 19 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 19 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 20 V N 1.983 121.837 119.914 -0.100 0.000 2.617 20 V HA 0.430 4.549 4.120 -0.002 0.000 0.298 20 V C 0.316 176.323 176.094 -0.146 0.000 1.048 20 V CA -0.787 61.429 62.300 -0.139 0.000 0.964 20 V CB 1.137 32.903 31.823 -0.095 0.000 1.004 20 V HN 0.206 nan 8.190 nan 0.000 0.466 21 I N 6.865 127.286 120.570 -0.248 0.000 2.389 21 I HA 0.306 4.475 4.170 -0.002 0.000 0.295 21 I C 0.758 176.869 176.117 -0.011 0.000 1.117 21 I CA 0.430 61.619 61.300 -0.186 0.000 1.317 21 I CB -0.315 37.436 38.000 -0.416 0.000 1.431 21 I HN 0.592 nan 8.210 nan 0.000 0.521 22 R N 4.573 125.080 120.500 0.012 0.000 2.298 22 R HA 0.476 4.815 4.340 -0.002 0.000 0.310 22 R C -0.643 175.698 176.300 0.068 0.000 1.068 22 R CA -0.386 55.740 56.100 0.044 0.000 0.957 22 R CB 1.325 31.638 30.300 0.022 0.000 1.003 22 R HN 0.332 nan 8.270 nan 0.000 0.454 23 V N 3.056 123.018 119.914 0.079 0.000 2.326 23 V HA 0.323 4.442 4.120 -0.002 0.000 0.281 23 V C 0.601 176.700 176.094 0.009 0.000 1.015 23 V CA -0.858 61.475 62.300 0.056 0.000 0.823 23 V CB 1.577 33.444 31.823 0.073 0.000 1.009 23 V HN 0.946 nan 8.190 nan 0.000 0.436 24 G N 2.498 111.290 108.800 -0.013 0.000 2.403 24 G HA2 0.522 4.481 3.960 -0.002 0.000 0.259 24 G HA3 0.522 4.481 3.960 -0.002 0.000 0.259 24 G C -0.235 174.616 174.900 -0.080 0.000 1.244 24 G CA 0.008 45.086 45.100 -0.038 0.000 0.849 24 G HN 0.663 nan 8.290 nan 0.000 0.532 25 T N 0.811 115.317 114.554 -0.079 0.000 2.889 25 T HA 0.473 4.822 4.350 -0.002 0.000 0.315 25 T C 0.162 174.805 174.700 -0.096 0.000 1.291 25 T CA -0.766 61.272 62.100 -0.105 0.000 1.028 25 T CB 1.075 69.893 68.868 -0.082 0.000 1.235 25 T HN 0.629 nan 8.240 nan 0.000 0.491 26 R N 1.849 122.278 120.500 -0.118 0.000 2.774 26 R HA 0.310 4.649 4.340 -0.002 0.000 0.269 26 R C 1.682 177.951 176.300 -0.051 0.000 1.068 26 R CA -0.622 55.415 56.100 -0.105 0.000 1.180 26 R CB 0.483 30.701 30.300 -0.136 0.000 1.077 26 R HN 0.557 nan 8.270 nan 0.000 0.513 27 K N 0.231 120.618 120.400 -0.021 0.000 2.228 27 K HA -0.023 4.296 4.320 -0.002 0.000 0.202 27 K C 0.491 177.100 176.600 0.015 0.000 1.051 27 K CA 0.531 56.821 56.287 0.004 0.000 0.960 27 K CB -0.164 32.351 32.500 0.024 0.000 0.743 27 K HN 0.580 nan 8.250 nan 0.000 0.458 28 S N 2.539 118.254 115.700 0.025 0.000 2.563 28 S HA -0.059 4.409 4.470 -0.002 0.000 0.284 28 S C 1.423 176.036 174.600 0.022 0.000 1.331 28 S CA -0.405 57.818 58.200 0.038 0.000 1.047 28 S CB 0.878 64.112 63.200 0.057 0.000 0.859 28 S HN 0.356 nan 8.310 nan 0.000 0.514 29 Q N 1.635 121.453 119.800 0.031 0.000 2.061 29 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 29 Q C 1.938 177.948 176.000 0.015 0.000 0.984 29 Q CA 1.330 57.146 55.803 0.022 0.000 0.846 29 Q CB -0.917 27.843 28.738 0.036 0.000 0.902 29 Q HN 0.708 nan 8.270 nan 0.000 0.421 30 L N 1.296 122.537 121.223 0.029 0.000 2.056 30 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 30 L C 2.471 179.342 176.870 0.001 0.000 1.078 30 L CA 2.017 56.871 54.840 0.024 0.000 0.749 30 L CB -0.953 41.131 42.059 0.042 0.000 0.901 30 L HN 0.246 nan 8.230 nan 0.000 0.433 31 A N -0.274 122.542 122.820 -0.006 0.000 1.865 31 A HA -0.284 4.034 4.320 -0.002 0.000 0.217 31 A C 2.566 180.124 177.584 -0.044 0.000 1.191 31 A CA 2.032 54.049 52.037 -0.034 0.000 0.623 31 A CB -0.751 18.220 19.000 -0.048 0.000 0.826 31 A HN 0.488 nan 8.150 nan 0.000 0.444 32 R N -0.493 119.986 120.500 -0.035 0.000 2.120 32 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 32 R C 1.966 178.241 176.300 -0.042 0.000 1.123 32 R CA 1.493 57.569 56.100 -0.039 0.000 0.975 32 R CB -0.379 29.904 30.300 -0.028 0.000 0.866 32 R HN 0.629 nan 8.270 nan 0.000 0.446 33 I N 0.567 121.117 120.570 -0.034 0.000 2.142 33 I HA -0.315 3.854 4.170 -0.002 0.000 0.240 33 I C 2.349 178.439 176.117 -0.046 0.000 1.078 33 I CA 1.463 62.740 61.300 -0.039 0.000 1.343 33 I CB -0.381 37.601 38.000 -0.030 0.000 1.046 33 I HN 0.312 nan 8.210 nan 0.000 0.405 34 Q N 0.312 120.087 119.800 -0.041 0.000 2.061 34 Q HA -0.233 4.105 4.340 -0.002 0.000 0.204 34 Q C 2.280 178.242 176.000 -0.062 0.000 0.984 34 Q CA 2.490 58.265 55.803 -0.046 0.000 0.846 34 Q CB -0.527 28.187 28.738 -0.039 0.000 0.902 34 Q HN 0.654 nan 8.270 nan 0.000 0.421 35 T N -0.659 113.852 114.554 -0.071 0.000 2.788 35 T HA -0.182 4.166 4.350 -0.002 0.000 0.268 35 T C 1.255 175.899 174.700 -0.093 0.000 1.044 35 T CA 1.529 63.578 62.100 -0.085 0.000 1.139 35 T CB -0.281 68.535 68.868 -0.086 0.000 0.867 35 T HN 0.080 nan 8.240 nan 0.000 0.454 36 D N 1.924 122.273 120.400 -0.084 0.000 2.117 36 D HA -0.086 4.553 4.640 -0.002 0.000 0.197 36 D C 2.630 178.867 176.300 -0.106 0.000 0.987 36 D CA 1.798 55.741 54.000 -0.095 0.000 0.829 36 D CB -0.576 40.180 40.800 -0.074 0.000 0.961 36 D HN 0.665 nan 8.370 nan 0.000 0.460 37 S N -0.194 115.454 115.700 -0.086 0.000 2.419 37 S HA -0.108 4.360 4.470 -0.002 0.000 0.233 37 S C 2.156 176.699 174.600 -0.095 0.000 1.016 37 S CA 0.825 58.976 58.200 -0.082 0.000 0.974 37 S CB -0.541 62.620 63.200 -0.064 0.000 0.786 37 S HN 0.086 nan 8.310 nan 0.000 0.492 38 V N 1.659 121.512 119.914 -0.102 0.000 2.255 38 V HA -0.100 4.019 4.120 -0.002 0.000 0.243 38 V C 2.688 178.680 176.094 -0.170 0.000 1.038 38 V CA 1.571 63.806 62.300 -0.107 0.000 1.008 38 V CB -0.803 30.967 31.823 -0.087 0.000 0.645 38 V HN 0.460 nan 8.190 nan 0.000 0.449 39 V N 0.699 120.470 119.914 -0.239 0.000 2.380 39 V HA -0.325 3.794 4.120 -0.002 0.000 0.251 39 V C 2.710 178.566 176.094 -0.398 0.000 1.063 39 V CA 2.129 64.153 62.300 -0.460 0.000 1.055 39 V CB -1.332 30.222 31.823 -0.448 0.000 0.657 39 V HN 0.569 nan 8.190 nan 0.000 0.455 40 A N -0.309 122.372 122.820 -0.231 0.000 1.933 40 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 40 A C 2.373 179.875 177.584 -0.137 0.000 1.175 40 A CA 2.484 54.423 52.037 -0.162 0.000 0.628 40 A CB -0.834 18.098 19.000 -0.113 0.000 0.814 40 A HN 0.517 nan 8.150 nan 0.000 0.444 41 T N 0.085 114.561 114.554 -0.130 0.000 2.985 41 T HA 0.088 4.437 4.350 -0.002 0.000 0.266 41 T C 1.698 176.334 174.700 -0.107 0.000 1.076 41 T CA 0.934 62.973 62.100 -0.102 0.000 1.135 41 T CB -0.219 68.600 68.868 -0.081 0.000 0.890 41 T HN 0.351 nan 8.240 nan 0.000 0.480 42 L N 0.430 121.588 121.223 -0.108 0.000 2.109 42 L HA 0.033 4.371 4.340 -0.002 0.000 0.207 42 L C 2.502 179.420 176.870 0.080 0.000 1.086 42 L CA 1.162 56.014 54.840 0.020 0.000 0.760 42 L CB -0.345 41.766 42.059 0.088 0.000 0.910 42 L HN 0.153 nan 8.230 nan 0.000 0.437 43 K N -0.033 120.350 120.400 -0.030 0.000 2.365 43 K HA -0.023 4.296 4.320 -0.002 0.000 0.199 43 K C 2.112 178.719 176.600 0.013 0.000 1.045 43 K CA 0.868 57.197 56.287 0.070 0.000 0.962 43 K CB -0.014 32.485 32.500 -0.002 0.000 0.759 43 K HN 0.253 nan 8.250 nan 0.000 0.469 44 A N 0.552 123.336 122.820 -0.059 0.000 1.929 44 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 44 A C 2.103 179.611 177.584 -0.128 0.000 1.176 44 A CA 1.392 53.383 52.037 -0.077 0.000 0.628 44 A CB -0.128 18.822 19.000 -0.084 0.000 0.816 44 A HN 0.097 nan 8.150 nan 0.000 0.444 45 S N -1.910 113.634 115.700 -0.260 0.000 2.458 45 S HA 0.117 4.586 4.470 -0.002 0.000 0.223 45 S C -0.123 174.170 174.600 -0.511 0.000 1.019 45 S CA 0.250 58.163 58.200 -0.479 0.000 0.937 45 S CB -0.181 62.546 63.200 -0.789 0.000 0.788 45 S HN 0.620 nan 8.310 nan 0.000 0.511 46 Y N 0.749 121.087 120.300 0.064 0.000 2.747 46 Y HA 0.336 4.884 4.550 -0.002 0.000 0.362 46 Y C -2.125 173.824 175.900 0.082 0.000 1.026 46 Y CA -2.393 55.750 58.100 0.071 0.000 1.135 46 Y CB 0.528 39.045 38.460 0.096 0.000 1.175 46 Y HN 0.102 nan 8.280 nan 0.000 0.643 47 P HA -0.259 nan 4.420 nan 0.000 0.218 47 P C 1.771 179.140 177.300 0.114 0.000 1.165 47 P CA 2.502 65.660 63.100 0.096 0.000 0.922 47 P CB 0.239 31.974 31.700 0.060 0.000 0.794 48 G N -1.422 107.440 108.800 0.102 0.000 2.511 48 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.217 48 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.217 48 G C 0.409 175.354 174.900 0.076 0.000 1.133 48 G CA -0.206 44.939 45.100 0.074 0.000 0.792 48 G HN 0.229 nan 8.290 nan 0.000 0.539 49 L N 1.364 122.648 121.223 0.103 0.000 2.678 49 L HA 0.009 4.347 4.340 -0.002 0.000 0.285 49 L C 0.082 176.933 176.870 -0.031 0.000 1.233 49 L CA 0.132 54.971 54.840 -0.001 0.000 0.920 49 L CB 0.240 42.330 42.059 0.052 0.000 1.176 49 L HN 0.136 nan 8.230 nan 0.000 0.495 50 Q N 4.713 124.398 119.800 -0.192 0.000 2.256 50 Q HA 0.377 4.716 4.340 -0.002 0.000 0.254 50 Q C -1.066 174.735 176.000 -0.332 0.000 0.916 50 Q CA -0.119 55.609 55.803 -0.124 0.000 0.932 50 Q CB 1.361 30.050 28.738 -0.082 0.000 1.207 50 Q HN 0.571 nan 8.270 nan 0.000 0.426 51 F N 0.477 120.428 119.950 0.003 0.000 2.618 51 F HA 0.444 4.970 4.527 -0.002 0.000 0.332 51 F C 0.251 176.048 175.800 -0.004 0.000 1.061 51 F CA -0.783 57.217 58.000 -0.000 0.000 0.974 51 F CB 1.850 40.853 39.000 0.005 0.000 1.310 51 F HN 0.387 nan 8.300 nan 0.000 0.491 52 E N 1.510 121.833 120.200 0.204 0.000 2.313 52 E HA 0.414 4.763 4.350 -0.002 0.000 0.280 52 E C -1.869 174.783 176.600 0.087 0.000 0.898 52 E CA -0.577 55.886 56.400 0.105 0.000 0.803 52 E CB 1.391 31.123 29.700 0.053 0.000 1.286 52 E HN 0.448 nan 8.360 nan 0.000 0.401 53 I N 5.138 125.743 120.570 0.058 0.000 2.395 53 I HA 0.293 4.462 4.170 -0.002 0.000 0.289 53 I C -0.160 175.967 176.117 0.017 0.000 1.023 53 I CA -0.057 61.260 61.300 0.030 0.000 1.350 53 I CB 1.051 39.056 38.000 0.008 0.000 1.409 53 I HN 0.479 nan 8.210 nan 0.000 0.507 54 I N 6.264 126.839 120.570 0.009 0.000 2.448 54 I HA 0.506 4.675 4.170 -0.002 0.000 0.281 54 I C 0.406 176.517 176.117 -0.009 0.000 1.027 54 I CA -0.613 60.689 61.300 0.004 0.000 1.111 54 I CB 1.279 39.284 38.000 0.009 0.000 1.236 54 I HN 0.666 nan 8.210 nan 0.000 0.452 78 T N -3.388 111.100 114.554 -0.110 0.000 3.022 78 T HA 0.068 4.417 4.350 -0.002 0.000 0.250 78 T C 1.644 176.309 174.700 -0.058 0.000 1.060 78 T CA 0.816 62.828 62.100 -0.147 0.000 1.013 78 T CB 0.193 69.050 68.868 -0.017 0.000 0.982 78 T HN 0.509 nan 8.240 nan 0.000 0.508 79 K N 1.502 121.888 120.400 -0.023 0.000 2.173 79 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 79 K C 1.921 178.535 176.600 0.025 0.000 1.046 79 K CA 1.825 58.110 56.287 -0.004 0.000 0.929 79 K CB -0.160 32.363 32.500 0.038 0.000 0.720 79 K HN 0.351 nan 8.250 nan 0.000 0.453 80 E N 1.065 121.272 120.200 0.012 0.000 2.114 80 E HA -0.238 4.111 4.350 -0.002 0.000 0.199 80 E C 2.170 178.793 176.600 0.039 0.000 1.008 80 E CA 1.344 57.757 56.400 0.021 0.000 0.810 80 E CB -0.430 29.263 29.700 -0.013 0.000 0.739 80 E HN 0.462 nan 8.360 nan 0.000 0.456 81 L N 0.727 121.942 121.223 -0.014 0.000 2.093 81 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 81 L C 2.510 179.372 176.870 -0.013 0.000 1.085 81 L CA 1.101 55.929 54.840 -0.020 0.000 0.755 81 L CB -0.400 41.621 42.059 -0.063 0.000 0.904 81 L HN 0.094 nan 8.230 nan 0.000 0.435 82 E N -0.593 119.563 120.200 -0.074 0.000 2.077 82 E HA -0.288 4.061 4.350 -0.002 0.000 0.193 82 E C 2.000 178.659 176.600 0.100 0.000 0.989 82 E CA 1.372 57.634 56.400 -0.230 0.000 0.800 82 E CB -0.132 29.288 29.700 -0.467 0.000 0.746 82 E HN 0.509 nan 8.360 nan 0.000 0.452 83 H N -0.393 118.715 119.070 0.064 0.000 2.489 83 H HA -0.010 4.545 4.556 -0.002 0.000 0.293 83 H C 1.734 177.119 175.328 0.096 0.000 1.066 83 H CA 1.156 57.271 56.048 0.112 0.000 1.305 83 H CB 0.199 30.002 29.762 0.069 0.000 1.386 83 H HN 0.167 nan 8.280 nan 0.000 0.551 84 A N -0.204 122.727 122.820 0.185 0.000 2.021 84 A HA 0.018 4.336 4.320 -0.002 0.000 0.216 84 A C 2.230 179.875 177.584 0.101 0.000 1.163 84 A CA 0.521 52.633 52.037 0.125 0.000 0.676 84 A CB -0.337 18.709 19.000 0.078 0.000 0.818 84 A HN 0.432 nan 8.150 nan 0.000 0.453 85 L N -0.700 120.604 121.223 0.134 0.000 2.109 85 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 85 L C 2.550 179.508 176.870 0.146 0.000 1.086 85 L CA 1.356 56.301 54.840 0.174 0.000 0.760 85 L CB -0.436 41.810 42.059 0.311 0.000 0.910 85 L HN 0.460 nan 8.230 nan 0.000 0.437 86 E N 0.015 120.298 120.200 0.138 0.000 2.031 86 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 86 E C 1.742 178.323 176.600 -0.033 0.000 0.994 86 E CA 0.912 57.306 56.400 -0.010 0.000 0.800 86 E CB 0.070 29.698 29.700 -0.120 0.000 0.752 86 E HN 0.225 nan 8.360 nan 0.000 0.447 87 K N 0.899 121.289 120.400 -0.017 0.000 2.574 87 K HA -0.075 4.244 4.320 -0.002 0.000 0.193 87 K C 0.552 177.167 176.600 0.024 0.000 1.035 87 K CA 0.222 56.518 56.287 0.015 0.000 0.982 87 K CB -0.291 32.254 32.500 0.076 0.000 0.795 87 K HN 0.096 nan 8.250 nan 0.000 0.491 88 N N 1.633 120.348 118.700 0.025 0.000 2.708 88 N HA -0.208 4.531 4.740 -0.002 0.000 0.251 88 N C 0.266 175.792 175.510 0.026 0.000 1.123 88 N CA 1.220 54.283 53.050 0.023 0.000 0.739 88 N CB -0.895 37.597 38.487 0.007 0.000 1.113 88 N HN 0.482 nan 8.380 nan 0.000 0.561 89 E N -1.369 118.853 120.200 0.037 0.000 2.112 89 E HA 0.041 4.389 4.350 -0.002 0.000 0.190 89 E C 0.361 176.979 176.600 0.030 0.000 0.979 89 E CA 0.975 57.396 56.400 0.034 0.000 0.814 89 E CB 0.354 30.081 29.700 0.044 0.000 0.762 89 E HN 0.180 nan 8.360 nan 0.000 0.460 90 V N 1.161 121.098 119.914 0.037 0.000 2.864 90 V HA 0.086 4.205 4.120 -0.002 0.000 0.314 90 V C 0.060 176.178 176.094 0.041 0.000 1.073 90 V CA -0.568 61.752 62.300 0.034 0.000 0.956 90 V CB 2.102 33.942 31.823 0.028 0.000 1.023 90 V HN 0.028 nan 8.190 nan 0.000 0.435 91 D N 1.398 121.820 120.400 0.037 0.000 2.379 91 D HA 0.199 4.837 4.640 -0.002 0.000 0.218 91 D C -0.123 176.209 176.300 0.052 0.000 1.006 91 D CA 0.773 54.797 54.000 0.040 0.000 0.893 91 D CB 1.223 42.036 40.800 0.022 0.000 1.019 91 D HN 0.398 nan 8.370 nan 0.000 0.503 92 L N -1.328 119.924 121.223 0.048 0.000 2.472 92 L HA 0.624 4.963 4.340 -0.002 0.000 0.260 92 L C -1.147 175.724 176.870 0.002 0.000 0.963 92 L CA -1.059 53.805 54.840 0.041 0.000 0.829 92 L CB 2.202 44.294 42.059 0.056 0.000 1.348 92 L HN -0.374 nan 8.230 nan 0.000 0.408 93 V N 2.074 121.971 119.914 -0.028 0.000 2.680 93 V HA 0.702 4.820 4.120 -0.002 0.000 0.309 93 V C -0.439 175.542 176.094 -0.189 0.000 1.052 93 V CA -0.725 61.494 62.300 -0.134 0.000 0.908 93 V CB 2.215 33.930 31.823 -0.180 0.000 1.001 93 V HN 0.651 nan 8.190 nan 0.000 0.431 94 V N 4.445 124.196 119.914 -0.271 0.000 2.347 94 V HA 0.488 4.606 4.120 -0.002 0.000 0.280 94 V C -0.278 175.617 176.094 -0.332 0.000 1.021 94 V CA -0.498 61.675 62.300 -0.211 0.000 0.847 94 V CB 0.762 32.508 31.823 -0.128 0.000 0.990 94 V HN 0.820 nan 8.190 nan 0.000 0.444 95 H N 1.667 120.713 119.070 -0.040 0.000 2.651 95 H HA 0.479 5.034 4.556 -0.002 0.000 0.353 95 H C -0.215 175.098 175.328 -0.025 0.000 1.178 95 H CA -0.680 55.345 56.048 -0.039 0.000 1.224 95 H CB 2.187 31.924 29.762 -0.042 0.000 1.702 95 H HN 0.506 nan 8.280 nan 0.000 0.550 96 S N 1.831 117.606 115.700 0.125 0.000 2.528 96 S HA 0.037 4.505 4.470 -0.002 0.000 0.277 96 S C 1.834 176.476 174.600 0.070 0.000 1.297 96 S CA -0.538 57.704 58.200 0.070 0.000 1.052 96 S CB 0.561 63.792 63.200 0.051 0.000 0.917 96 S HN 0.439 nan 8.310 nan 0.000 0.492 97 L N 3.965 125.217 121.223 0.049 0.000 2.043 97 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 97 L C 2.494 179.382 176.870 0.031 0.000 1.075 97 L CA 1.724 56.588 54.840 0.040 0.000 0.752 97 L CB -0.320 41.761 42.059 0.037 0.000 0.891 97 L HN 0.762 nan 8.230 nan 0.000 0.432 98 K N -1.610 118.811 120.400 0.036 0.000 2.442 98 K HA -0.141 4.178 4.320 -0.002 0.000 0.198 98 K C 0.719 177.337 176.600 0.029 0.000 1.042 98 K CA 1.349 57.660 56.287 0.040 0.000 0.958 98 K CB -0.114 32.416 32.500 0.050 0.000 0.766 98 K HN 0.256 nan 8.250 nan 0.000 0.474 99 D N 0.860 121.272 120.400 0.019 0.000 2.339 99 D HA 0.130 4.769 4.640 -0.002 0.000 0.217 99 D C -0.030 176.234 176.300 -0.060 0.000 1.050 99 D CA 0.232 54.234 54.000 0.003 0.000 0.856 99 D CB 0.274 41.094 40.800 0.032 0.000 0.922 99 D HN 0.193 nan 8.370 nan 0.000 0.518 100 L N 1.848 123.027 121.223 -0.073 0.000 2.282 100 L HA 0.343 4.681 4.340 -0.002 0.000 0.288 100 L C -2.079 174.755 176.870 -0.061 0.000 1.033 100 L CA -1.868 52.894 54.840 -0.129 0.000 0.807 100 L CB 1.411 43.387 42.059 -0.139 0.000 1.209 100 L HN -0.319 nan 8.230 nan 0.000 0.423 101 P HA -0.023 nan 4.420 nan 0.000 0.267 101 P C 0.824 178.120 177.300 -0.006 0.000 1.201 101 P CA -0.087 62.998 63.100 -0.024 0.000 0.775 101 P CB 0.493 32.178 31.700 -0.024 0.000 0.854 102 T N -2.001 112.558 114.554 0.009 0.000 3.007 102 T HA 0.004 4.353 4.350 -0.002 0.000 0.270 102 T C 0.606 175.318 174.700 0.021 0.000 1.107 102 T CA 0.601 62.714 62.100 0.021 0.000 1.118 102 T CB -0.280 68.602 68.868 0.023 0.000 0.889 102 T HN 0.153 nan 8.240 nan 0.000 0.506 103 V N 2.243 122.167 119.914 0.017 0.000 2.409 103 V HA 0.455 4.574 4.120 -0.002 0.000 0.290 103 V C -0.461 175.652 176.094 0.032 0.000 1.017 103 V CA -1.152 61.164 62.300 0.025 0.000 0.841 103 V CB 1.282 33.117 31.823 0.021 0.000 1.003 103 V HN 0.219 nan 8.190 nan 0.000 0.426 104 L N 7.428 128.681 121.223 0.049 0.000 2.417 104 L HA 0.446 4.785 4.340 -0.002 0.000 0.268 104 L C -1.933 175.018 176.870 0.135 0.000 1.158 104 L CA -1.070 53.818 54.840 0.080 0.000 0.819 104 L CB 0.087 42.210 42.059 0.105 0.000 1.112 104 L HN 0.411 nan 8.230 nan 0.000 0.458 105 P HA 0.047 nan 4.420 nan 0.000 0.266 105 P C -2.494 174.916 177.300 0.183 0.000 1.193 105 P CA -0.723 62.523 63.100 0.242 0.000 0.770 105 P CB -0.276 31.677 31.700 0.421 0.000 0.836 106 P HA 0.050 nan 4.420 nan 0.000 0.262 106 P C 1.021 178.204 177.300 -0.195 0.000 1.182 106 P CA 1.368 64.444 63.100 -0.040 0.000 0.761 106 P CB 0.083 31.757 31.700 -0.042 0.000 0.795 107 G N 1.201 109.882 108.800 -0.197 0.000 2.232 107 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.226 107 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.226 107 G C -0.087 174.592 174.900 -0.368 0.000 0.996 107 G CA -0.509 44.385 45.100 -0.344 0.000 0.626 107 G HN 0.387 nan 8.290 nan 0.000 0.509 108 F N 0.708 120.661 119.950 0.005 0.000 2.450 108 F HA 0.868 5.394 4.527 -0.002 0.000 0.328 108 F C 0.737 176.548 175.800 0.018 0.000 1.068 108 F CA -0.050 57.957 58.000 0.012 0.000 1.007 108 F CB 2.137 41.143 39.000 0.011 0.000 1.251 108 F HN 0.106 nan 8.300 nan 0.000 0.492 109 T N 0.975 115.681 114.554 0.253 0.000 2.827 109 T HA 0.504 4.852 4.350 -0.002 0.000 0.328 109 T C -1.442 173.334 174.700 0.128 0.000 1.598 109 T CA -0.652 61.538 62.100 0.150 0.000 1.043 109 T CB 0.787 69.723 68.868 0.112 0.000 1.447 109 T HN 0.398 nan 8.240 nan 0.000 0.491 110 I N 3.363 123.997 120.570 0.106 0.000 2.291 110 I HA 0.323 4.491 4.170 -0.002 0.000 0.292 110 I C 1.684 177.872 176.117 0.119 0.000 1.064 110 I CA -0.222 61.139 61.300 0.101 0.000 1.269 110 I CB 1.116 39.172 38.000 0.094 0.000 1.418 110 I HN 0.889 nan 8.210 nan 0.000 0.485 111 G N 5.034 113.884 108.800 0.082 0.000 2.511 111 G HA2 0.280 4.239 3.960 -0.002 0.000 0.217 111 G HA3 0.280 4.239 3.960 -0.002 0.000 0.217 111 G C 0.533 175.362 174.900 -0.118 0.000 1.133 111 G CA 0.526 45.659 45.100 0.055 0.000 0.792 111 G HN 0.654 nan 8.290 nan 0.000 0.539 112 A N -0.075 122.650 122.820 -0.158 0.000 2.488 112 A HA 0.629 4.948 4.320 -0.002 0.000 0.298 112 A C -1.432 176.105 177.584 -0.078 0.000 1.044 112 A CA -0.539 51.224 52.037 -0.458 0.000 0.693 112 A CB 1.401 20.191 19.000 -0.350 0.000 1.272 112 A HN 0.007 nan 8.150 nan 0.000 0.402 113 I N 2.270 122.896 120.570 0.095 0.000 2.359 113 I HA 0.262 4.431 4.170 -0.002 0.000 0.284 113 I C 0.212 176.387 176.117 0.096 0.000 1.018 113 I CA -0.482 60.901 61.300 0.138 0.000 1.173 113 I CB 0.136 38.248 38.000 0.186 0.000 1.326 113 I HN 0.648 nan 8.210 nan 0.000 0.462 114 C N 4.512 123.831 119.300 0.031 0.000 2.639 114 C HA 0.150 4.608 4.460 -0.002 0.000 0.360 114 C C 1.356 176.357 174.990 0.019 0.000 1.351 114 C CA -0.748 58.278 59.018 0.014 0.000 2.408 114 C CB 0.218 27.951 27.740 -0.011 0.000 2.517 114 C HN 0.684 nan 8.230 nan 0.000 0.696 115 K N 0.975 121.380 120.400 0.009 0.000 2.527 115 K HA -0.012 4.306 4.320 -0.002 0.000 0.278 115 K C 0.411 177.004 176.600 -0.013 0.000 0.981 115 K CA 0.404 56.691 56.287 0.000 0.000 1.009 115 K CB 0.335 32.831 32.500 -0.006 0.000 0.895 115 K HN 0.600 nan 8.250 nan 0.000 0.493 116 R N 2.907 123.394 120.500 -0.021 0.000 2.390 116 R HA 0.047 4.386 4.340 -0.002 0.000 0.291 116 R C -0.096 176.175 176.300 -0.047 0.000 1.070 116 R CA -0.153 55.921 56.100 -0.043 0.000 1.014 116 R CB 0.744 31.006 30.300 -0.065 0.000 1.007 116 R HN 0.704 nan 8.270 nan 0.000 0.466 117 E N 1.462 121.630 120.200 -0.053 0.000 4.367 117 E HA 0.030 4.378 4.350 -0.002 0.000 0.345 117 E C -0.302 176.264 176.600 -0.055 0.000 1.312 117 E CA -0.639 55.734 56.400 -0.045 0.000 2.005 117 E CB 0.240 29.918 29.700 -0.036 0.000 1.642 117 E HN 0.526 nan 8.360 nan 0.000 0.783 118 N N 1.384 120.066 118.700 -0.030 0.000 2.420 118 N HA 0.042 4.781 4.740 -0.002 0.000 0.262 118 N C -2.024 173.445 175.510 -0.068 0.000 1.144 118 N CA -1.281 51.769 53.050 -0.000 0.000 0.952 118 N CB 0.857 39.376 38.487 0.054 0.000 1.081 118 N HN 0.102 nan 8.380 nan 0.000 0.480 119 P HA 0.055 nan 4.420 nan 0.000 0.235 119 P C -0.570 176.480 177.300 -0.416 0.000 1.177 119 P CA 0.589 63.340 63.100 -0.582 0.000 0.785 119 P CB 0.197 31.100 31.700 -1.328 0.000 0.885 120 H N 0.230 119.236 119.070 -0.106 0.000 2.771 120 H HA 0.111 4.665 4.556 -0.002 0.000 0.364 120 H C 0.639 176.001 175.328 0.057 0.000 1.133 120 H CA 0.561 56.659 56.048 0.084 0.000 1.423 120 H CB -0.038 29.768 29.762 0.073 0.000 1.425 120 H HN 0.001 nan 8.280 nan 0.000 0.606 121 D N 0.270 120.790 120.400 0.200 0.000 2.283 121 D HA 0.480 5.119 4.640 -0.002 0.000 0.248 121 D C -0.260 176.081 176.300 0.067 0.000 1.072 121 D CA -0.208 53.853 54.000 0.101 0.000 0.929 121 D CB 1.538 42.381 40.800 0.072 0.000 1.182 121 D HN 0.604 nan 8.370 nan 0.000 0.433 122 A N 0.921 123.749 122.820 0.012 0.000 2.469 122 A HA 0.626 4.945 4.320 -0.002 0.000 0.299 122 A C -0.939 176.583 177.584 -0.103 0.000 1.098 122 A CA -0.649 51.369 52.037 -0.032 0.000 0.737 122 A CB 1.496 20.485 19.000 -0.019 0.000 1.312 122 A HN 0.292 nan 8.150 nan 0.000 0.414 123 V N 0.840 120.646 119.914 -0.179 0.000 2.459 123 V HA 0.515 4.633 4.120 -0.002 0.000 0.295 123 V C -0.551 175.273 176.094 -0.450 0.000 1.029 123 V CA -0.535 61.537 62.300 -0.380 0.000 0.874 123 V CB 1.509 32.972 31.823 -0.600 0.000 0.985 123 V HN 0.613 nan 8.190 nan 0.000 0.438 124 V N 5.291 124.946 119.914 -0.432 0.000 2.334 124 V HA 0.465 4.583 4.120 -0.002 0.000 0.281 124 V C -0.388 175.518 176.094 -0.313 0.000 1.016 124 V CA -0.422 61.695 62.300 -0.305 0.000 0.832 124 V CB 0.949 32.654 31.823 -0.198 0.000 0.999 124 V HN 0.644 nan 8.190 nan 0.000 0.439 125 F N 2.930 122.878 119.950 -0.003 0.000 2.382 125 F HA 0.365 4.890 4.527 -0.003 0.000 0.331 125 F C 1.105 176.971 175.800 0.110 0.000 1.121 125 F CA -0.327 57.712 58.000 0.065 0.000 1.183 125 F CB 0.450 39.507 39.000 0.095 0.000 1.207 125 F HN 0.490 nan 8.300 nan 0.000 0.555 126 H N 3.866 123.138 119.070 0.338 0.000 2.948 126 H HA -0.003 4.551 4.556 -0.004 0.000 0.351 126 H C -1.750 173.691 175.328 0.189 0.000 1.079 126 H CA -0.975 55.223 56.048 0.250 0.000 1.407 126 H CB 1.318 31.291 29.762 0.351 0.000 1.373 126 H HN 0.285 nan 8.280 nan 0.000 0.605 127 P HA -0.217 nan 4.420 nan 0.000 0.216 127 P C 1.305 178.623 177.300 0.031 0.000 1.154 127 P CA 2.551 65.597 63.100 -0.090 0.000 0.865 127 P CB 0.056 31.622 31.700 -0.223 0.000 0.789 128 K N -1.155 119.339 120.400 0.158 0.000 2.211 128 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 128 K C 1.209 177.653 176.600 -0.261 0.000 1.050 128 K CA 1.390 57.613 56.287 -0.106 0.000 0.945 128 K CB -0.933 31.398 32.500 -0.281 0.000 0.732 128 K HN 0.147 nan 8.250 nan 0.000 0.451 129 F N 2.001 122.017 119.950 0.110 0.000 2.645 129 F HA 0.181 4.707 4.527 -0.002 0.000 0.300 129 F C 0.192 175.908 175.800 -0.139 0.000 1.115 129 F CA -0.897 57.083 58.000 -0.034 0.000 1.355 129 F CB 0.627 39.624 39.000 -0.004 0.000 1.026 129 F HN -0.272 nan 8.300 nan 0.000 0.536 130 V N 1.170 121.128 119.914 0.072 0.000 2.540 130 V HA 0.218 4.337 4.120 -0.002 0.000 0.297 130 V C 1.154 177.212 176.094 -0.060 0.000 1.024 130 V CA 1.441 63.756 62.300 0.025 0.000 1.105 130 V CB 0.268 32.111 31.823 0.034 0.000 0.938 130 V HN 0.700 nan 8.190 nan 0.000 0.482 131 G N 4.113 112.849 108.800 -0.106 0.000 2.238 131 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.217 131 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.217 131 G C 0.327 175.106 174.900 -0.202 0.000 0.996 131 G CA -0.230 44.805 45.100 -0.107 0.000 0.632 131 G HN 0.519 nan 8.290 nan 0.000 0.503 132 K N 1.081 121.227 120.400 -0.423 0.000 2.179 132 K HA 0.745 5.064 4.320 -0.002 0.000 0.238 132 K C 0.749 176.923 176.600 -0.710 0.000 1.033 132 K CA 0.474 56.457 56.287 -0.507 0.000 0.926 132 K CB 0.764 32.979 32.500 -0.476 0.000 1.151 132 K HN 0.592 nan 8.250 nan 0.000 0.492 133 T N -3.230 111.105 114.554 -0.365 0.000 2.926 133 T HA 0.392 4.741 4.350 -0.002 0.000 0.289 133 T C 1.488 176.211 174.700 0.038 0.000 1.054 133 T CA -0.861 61.234 62.100 -0.008 0.000 1.015 133 T CB 0.662 69.561 68.868 0.051 0.000 1.167 133 T HN 0.332 nan 8.240 nan 0.000 0.526 134 L N 0.415 121.700 121.223 0.104 0.000 2.187 134 L HA -0.095 4.244 4.340 -0.002 0.000 0.213 134 L C 2.611 179.205 176.870 -0.460 0.000 1.100 134 L CA 1.516 56.170 54.840 -0.309 0.000 0.765 134 L CB -0.538 41.069 42.059 -0.754 0.000 0.904 134 L HN 0.793 nan 8.230 nan 0.000 0.437 135 E N -0.954 119.145 120.200 -0.169 0.000 2.371 135 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 135 E C 1.374 178.008 176.600 0.056 0.000 1.012 135 E CA 1.328 57.791 56.400 0.105 0.000 0.860 135 E CB 0.014 29.874 29.700 0.267 0.000 0.811 135 E HN 0.512 nan 8.360 nan 0.000 0.502 136 T N -1.419 113.119 114.554 -0.027 0.000 3.252 136 T HA 0.320 4.669 4.350 -0.002 0.000 0.286 136 T C 0.355 175.004 174.700 -0.085 0.000 1.013 136 T CA -0.370 61.709 62.100 -0.034 0.000 0.914 136 T CB -0.200 68.647 68.868 -0.036 0.000 1.131 136 T HN -0.105 nan 8.240 nan 0.000 0.529 137 L N 2.001 123.143 121.223 -0.135 0.000 2.418 137 L HA 0.466 4.805 4.340 -0.002 0.000 0.265 137 L C -1.992 174.784 176.870 -0.156 0.000 1.143 137 L CA -2.477 52.226 54.840 -0.228 0.000 0.809 137 L CB 0.565 42.438 42.059 -0.310 0.000 1.124 137 L HN 0.053 nan 8.230 nan 0.000 0.456 138 P HA 0.017 nan 4.420 nan 0.000 0.267 138 P C -0.841 176.406 177.300 -0.088 0.000 1.200 138 P CA -0.114 62.940 63.100 -0.076 0.000 0.772 138 P CB 0.351 32.038 31.700 -0.021 0.000 0.855 139 E N 2.231 122.405 120.200 -0.042 0.000 2.415 139 E HA -0.030 4.319 4.350 -0.002 0.000 0.262 139 E C 0.316 176.895 176.600 -0.035 0.000 1.038 139 E CA 0.034 56.423 56.400 -0.019 0.000 0.921 139 E CB 0.126 29.810 29.700 -0.027 0.000 0.950 139 E HN 0.361 nan 8.360 nan 0.000 0.438 140 K N -0.191 120.194 120.400 -0.026 0.000 3.446 140 K HA -0.141 4.178 4.320 -0.002 0.000 0.312 140 K C -0.574 175.965 176.600 -0.101 0.000 1.329 140 K CA 0.279 56.538 56.287 -0.048 0.000 0.935 140 K CB -1.539 30.944 32.500 -0.028 0.000 1.281 140 K HN 0.378 nan 8.250 nan 0.000 0.457 141 S N 1.409 117.020 115.700 -0.149 0.000 2.516 141 S HA 0.181 4.650 4.470 -0.002 0.000 0.282 141 S C 0.534 174.994 174.600 -0.234 0.000 1.286 141 S CA -0.502 57.574 58.200 -0.207 0.000 1.066 141 S CB 1.184 64.191 63.200 -0.323 0.000 0.884 141 S HN 0.159 nan 8.310 nan 0.000 0.491 142 V N 5.335 125.138 119.914 -0.185 0.000 2.439 142 V HA 0.160 4.279 4.120 -0.002 0.000 0.271 142 V C 0.185 176.232 176.094 -0.078 0.000 1.040 142 V CA -0.343 61.857 62.300 -0.168 0.000 1.002 142 V CB 0.583 32.291 31.823 -0.192 0.000 1.000 142 V HN 0.630 nan 8.190 nan 0.000 0.477 143 V N 4.490 124.301 119.914 -0.173 0.000 2.435 143 V HA 0.659 4.778 4.120 -0.002 0.000 0.290 143 V C 0.808 176.986 176.094 0.141 0.000 1.030 143 V CA -0.381 61.875 62.300 -0.073 0.000 0.881 143 V CB 1.663 33.303 31.823 -0.305 0.000 0.983 143 V HN 0.923 nan 8.190 nan 0.000 0.445 144 G N 1.801 110.672 108.800 0.118 0.000 2.356 144 G HA2 0.589 4.548 3.960 -0.002 0.000 0.298 144 G HA3 0.589 4.548 3.960 -0.002 0.000 0.298 144 G C -0.368 174.492 174.900 -0.066 0.000 1.145 144 G CA -0.244 44.818 45.100 -0.063 0.000 0.850 144 G HN 0.858 nan 8.290 nan 0.000 0.487 145 T N -0.499 114.056 114.554 0.002 0.000 3.802 145 T HA 0.283 4.631 4.350 -0.002 0.000 0.397 145 T C -0.141 174.572 174.700 0.022 0.000 1.404 145 T CA -0.546 61.554 62.100 0.000 0.000 1.151 145 T CB 0.570 69.462 68.868 0.041 0.000 1.329 145 T HN 0.345 nan 8.240 nan 0.000 0.474 146 S N 3.040 118.738 115.700 -0.003 0.000 2.519 146 S HA 0.405 4.873 4.470 -0.002 0.000 0.245 146 S C 0.103 174.707 174.600 0.007 0.000 1.152 146 S CA -0.377 57.829 58.200 0.010 0.000 1.175 146 S CB 0.123 63.325 63.200 0.004 0.000 0.829 146 S HN 0.720 nan 8.310 nan 0.000 0.472 147 S N 1.274 116.975 115.700 0.001 0.000 2.596 147 S HA 0.464 4.932 4.470 -0.002 0.000 0.318 147 S C 0.906 175.493 174.600 -0.022 0.000 1.097 147 S CA -0.793 57.402 58.200 -0.008 0.000 1.080 147 S CB 0.365 63.556 63.200 -0.016 0.000 0.991 147 S HN 0.392 nan 8.310 nan 0.000 0.471 148 L N 4.286 125.505 121.223 -0.008 0.000 2.012 148 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 148 L C 2.876 179.719 176.870 -0.045 0.000 1.073 148 L CA 1.393 56.226 54.840 -0.012 0.000 0.748 148 L CB -0.507 41.564 42.059 0.020 0.000 0.891 148 L HN 0.716 nan 8.230 nan 0.000 0.431 149 R N 0.686 121.168 120.500 -0.030 0.000 2.094 149 R HA -0.202 4.136 4.340 -0.002 0.000 0.239 149 R C 2.504 178.681 176.300 -0.204 0.000 1.137 149 R CA 1.809 57.868 56.100 -0.069 0.000 0.943 149 R CB -0.119 30.176 30.300 -0.007 0.000 0.850 149 R HN 0.278 nan 8.270 nan 0.000 0.433 150 R N -0.168 120.239 120.500 -0.155 0.000 2.066 150 R HA -0.051 4.287 4.340 -0.002 0.000 0.232 150 R C 2.439 178.557 176.300 -0.304 0.000 1.131 150 R CA 1.385 57.368 56.100 -0.195 0.000 0.955 150 R CB -0.400 29.839 30.300 -0.102 0.000 0.851 150 R HN 0.310 nan 8.270 nan 0.000 0.432 151 A N 1.416 124.085 122.820 -0.252 0.000 1.851 151 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 151 A C 2.412 179.737 177.584 -0.432 0.000 1.195 151 A CA 1.950 53.778 52.037 -0.349 0.000 0.622 151 A CB -1.044 17.877 19.000 -0.132 0.000 0.831 151 A HN 0.416 nan 8.150 nan 0.000 0.444 152 A N -1.041 121.603 122.820 -0.292 0.000 1.892 152 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 152 A C 2.156 179.453 177.584 -0.479 0.000 1.188 152 A CA 1.987 53.863 52.037 -0.269 0.000 0.631 152 A CB -0.689 18.241 19.000 -0.117 0.000 0.822 152 A HN 0.686 nan 8.150 nan 0.000 0.447 153 Q N -0.970 118.406 119.800 -0.707 0.000 2.119 153 Q HA 0.011 4.350 4.340 -0.002 0.000 0.201 153 Q C 1.957 177.660 176.000 -0.495 0.000 0.972 153 Q CA 1.186 56.490 55.803 -0.832 0.000 0.847 153 Q CB -0.163 28.034 28.738 -0.902 0.000 0.903 153 Q HN 0.698 nan 8.270 nan 0.000 0.433 154 L N -0.020 120.891 121.223 -0.521 0.000 2.375 154 L HA -0.081 4.258 4.340 -0.002 0.000 0.215 154 L C 2.070 178.692 176.870 -0.413 0.000 1.108 154 L CA 0.474 55.056 54.840 -0.429 0.000 0.830 154 L CB -0.059 41.623 42.059 -0.630 0.000 0.959 154 L HN 0.212 nan 8.230 nan 0.000 0.457 155 Q N -0.247 119.230 119.800 -0.538 0.000 2.230 155 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 155 Q C 2.140 178.105 176.000 -0.058 0.000 0.963 155 Q CA 0.962 56.684 55.803 -0.134 0.000 0.866 155 Q CB -0.000 28.675 28.738 -0.104 0.000 0.931 155 Q HN 0.388 nan 8.270 nan 0.000 0.452 156 R N 0.842 121.258 120.500 -0.140 0.000 2.093 156 R HA -0.093 4.246 4.340 -0.002 0.000 0.224 156 R C 1.960 178.169 176.300 -0.151 0.000 1.101 156 R CA 1.125 57.165 56.100 -0.100 0.000 0.979 156 R CB 0.218 30.480 30.300 -0.062 0.000 0.877 156 R HN -0.112 nan 8.270 nan 0.000 0.441 157 K N -0.636 119.610 120.400 -0.257 0.000 2.314 157 K HA 0.031 4.350 4.320 -0.002 0.000 0.198 157 K C -0.537 175.602 176.600 -0.767 0.000 1.045 157 K CA 0.777 56.756 56.287 -0.514 0.000 0.988 157 K CB 0.450 32.558 32.500 -0.654 0.000 0.783 157 K HN 0.030 nan 8.250 nan 0.000 0.484 158 F N 0.420 120.406 119.950 0.061 0.000 2.660 158 F HA 0.368 4.894 4.527 -0.001 0.000 0.352 158 F C -2.115 173.759 175.800 0.122 0.000 1.257 158 F CA -2.502 55.573 58.000 0.124 0.000 1.200 158 F CB 1.726 40.867 39.000 0.234 0.000 1.473 158 F HN -0.083 nan 8.300 nan 0.000 0.561 159 P HA -0.153 nan 4.420 nan 0.000 0.217 159 P C 1.131 178.370 177.300 -0.100 0.000 1.150 159 P CA 1.558 64.599 63.100 -0.098 0.000 0.832 159 P CB 0.103 31.594 31.700 -0.348 0.000 0.787 160 H N -1.443 117.712 119.070 0.142 0.000 2.536 160 H HA 0.248 4.802 4.556 -0.002 0.000 0.276 160 H C 0.554 175.904 175.328 0.037 0.000 1.019 160 H CA 0.192 56.288 56.048 0.080 0.000 1.159 160 H CB -0.384 29.416 29.762 0.064 0.000 1.373 160 H HN 0.194 nan 8.280 nan 0.000 0.584 161 L N 1.124 122.416 121.223 0.115 0.000 2.346 161 L HA 0.276 4.615 4.340 -0.002 0.000 0.276 161 L C 0.548 177.294 176.870 -0.208 0.000 1.006 161 L CA -0.666 54.108 54.840 -0.110 0.000 0.817 161 L CB 2.702 44.610 42.059 -0.253 0.000 1.272 161 L HN 0.087 nan 8.230 nan 0.000 0.421 162 E N 2.433 122.470 120.200 -0.271 0.000 2.259 162 E HA 0.314 4.662 4.350 -0.002 0.000 0.281 162 E C -1.585 174.790 176.600 -0.375 0.000 1.027 162 E CA -0.528 55.766 56.400 -0.176 0.000 0.838 162 E CB 0.861 30.506 29.700 -0.092 0.000 1.066 162 E HN 0.317 nan 8.360 nan 0.000 0.401 163 F N 4.127 124.097 119.950 0.033 0.000 2.347 163 F HA 0.370 4.896 4.527 -0.001 0.000 0.366 163 F C 0.547 176.382 175.800 0.058 0.000 1.107 163 F CA -0.707 57.318 58.000 0.043 0.000 1.058 163 F CB 1.229 40.244 39.000 0.026 0.000 1.236 163 F HN 0.312 nan 8.300 nan 0.000 0.456 164 R N 1.809 122.436 120.500 0.212 0.000 2.589 164 R HA 0.569 4.908 4.340 -0.002 0.000 0.293 164 R C 0.030 176.480 176.300 0.249 0.000 0.963 164 R CA -0.583 55.638 56.100 0.200 0.000 0.905 164 R CB 1.417 31.807 30.300 0.151 0.000 1.144 164 R HN 0.713 nan 8.270 nan 0.000 0.459 165 S N 3.966 119.773 115.700 0.178 0.000 2.584 165 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 165 S C 0.194 174.889 174.600 0.159 0.000 1.346 165 S CA -0.556 57.722 58.200 0.130 0.000 1.018 165 S CB 0.677 63.928 63.200 0.085 0.000 0.899 165 S HN 0.624 nan 8.310 nan 0.000 0.542 166 I N 0.722 121.313 120.570 0.034 0.000 2.722 166 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 166 I C -1.384 174.700 176.117 -0.055 0.000 1.267 166 I CA -0.494 60.776 61.300 -0.049 0.000 1.036 166 I CB 1.959 39.715 38.000 -0.407 0.000 1.281 166 I HN 0.840 nan 8.210 nan 0.000 0.423 167 Q N 4.737 124.521 119.800 -0.028 0.000 2.399 167 Q HA 0.832 5.171 4.340 -0.002 0.000 0.276 167 Q C -0.571 175.408 176.000 -0.034 0.000 1.098 167 Q CA -0.824 54.964 55.803 -0.024 0.000 0.827 167 Q CB 2.518 31.254 28.738 -0.003 0.000 1.386 167 Q HN 1.014 nan 8.270 nan 0.000 0.443 168 G N 1.684 110.466 108.800 -0.030 0.000 2.539 168 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 168 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 168 G C -0.752 174.132 174.900 -0.026 0.000 1.258 168 G CA -0.600 44.484 45.100 -0.026 0.000 0.846 168 G HN 0.801 nan 8.290 nan 0.000 0.647 169 N N 0.090 118.785 118.700 -0.009 0.000 2.229 169 N HA 0.147 4.886 4.740 -0.002 0.000 0.242 169 N C 1.807 177.306 175.510 -0.018 0.000 1.327 169 N CA 0.207 53.259 53.050 0.004 0.000 0.896 169 N CB 0.439 38.943 38.487 0.029 0.000 1.129 169 N HN 0.940 nan 8.380 nan 0.000 0.490 170 L N -0.375 120.845 121.223 -0.004 0.000 2.131 170 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 170 L C 1.863 178.689 176.870 -0.074 0.000 1.092 170 L CA 1.299 56.119 54.840 -0.032 0.000 0.759 170 L CB -0.360 41.710 42.059 0.018 0.000 0.903 170 L HN 0.482 nan 8.230 nan 0.000 0.435 171 N N -1.113 117.573 118.700 -0.022 0.000 2.171 171 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 171 N C 1.695 177.166 175.510 -0.066 0.000 1.021 171 N CA 1.799 54.826 53.050 -0.038 0.000 0.854 171 N CB -0.394 38.125 38.487 0.054 0.000 0.994 171 N HN 0.296 nan 8.380 nan 0.000 0.426 172 T N 1.785 116.316 114.554 -0.040 0.000 2.720 172 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 172 T C 1.957 176.613 174.700 -0.072 0.000 1.037 172 T CA 1.075 63.151 62.100 -0.041 0.000 1.144 172 T CB -0.033 68.820 68.868 -0.025 0.000 0.864 172 T HN 0.294 nan 8.240 nan 0.000 0.444 173 R N 0.411 120.848 120.500 -0.105 0.000 2.115 173 R HA 0.098 4.437 4.340 -0.002 0.000 0.230 173 R C 2.393 178.588 176.300 -0.175 0.000 1.111 173 R CA 0.856 56.861 56.100 -0.157 0.000 0.976 173 R CB -0.436 29.753 30.300 -0.185 0.000 0.870 173 R HN 0.374 nan 8.270 nan 0.000 0.445 174 L N 0.166 121.272 121.223 -0.195 0.000 2.156 174 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 174 L C 2.508 179.277 176.870 -0.169 0.000 1.095 174 L CA 1.074 55.769 54.840 -0.242 0.000 0.770 174 L CB -0.263 41.554 42.059 -0.404 0.000 0.914 174 L HN 0.122 nan 8.230 nan 0.000 0.439 175 R N 0.289 120.719 120.500 -0.115 0.000 2.081 175 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 175 R C 2.266 178.550 176.300 -0.028 0.000 1.131 175 R CA 1.201 57.263 56.100 -0.062 0.000 0.960 175 R CB -0.238 30.042 30.300 -0.034 0.000 0.856 175 R HN 0.367 nan 8.270 nan 0.000 0.436 176 K N 0.649 121.039 120.400 -0.017 0.000 2.025 176 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 176 K C 2.148 178.814 176.600 0.110 0.000 1.049 176 K CA 1.028 57.349 56.287 0.057 0.000 0.933 176 K CB -0.334 32.202 32.500 0.060 0.000 0.714 176 K HN 0.025 nan 8.250 nan 0.000 0.438 177 L N 1.820 123.062 121.223 0.032 0.000 2.042 177 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 177 L C 1.433 178.339 176.870 0.060 0.000 1.076 177 L CA 2.001 56.891 54.840 0.083 0.000 0.749 177 L CB -0.315 41.720 42.059 -0.041 0.000 0.893 177 L HN 0.097 nan 8.230 nan 0.000 0.432 178 D N -0.892 119.479 120.400 -0.049 0.000 2.144 178 D HA -0.082 4.556 4.640 -0.002 0.000 0.207 178 D C 2.037 178.306 176.300 -0.052 0.000 0.970 178 D CA 1.291 55.212 54.000 -0.131 0.000 0.853 178 D CB 0.050 40.768 40.800 -0.137 0.000 1.007 178 D HN 0.488 nan 8.370 nan 0.000 0.469 179 E N 0.736 120.934 120.200 -0.002 0.000 2.004 179 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 179 E C 1.254 177.894 176.600 0.066 0.000 0.987 179 E CA 0.232 56.646 56.400 0.023 0.000 0.822 179 E CB -0.149 29.561 29.700 0.015 0.000 0.779 179 E HN 0.164 nan 8.360 nan 0.000 0.458 180 Q N 1.658 121.505 119.800 0.079 0.000 2.428 180 Q HA -0.128 4.211 4.340 -0.002 0.000 0.276 180 Q C -0.555 175.518 176.000 0.122 0.000 1.059 180 Q CA 0.514 56.370 55.803 0.088 0.000 0.923 180 Q CB 0.961 29.754 28.738 0.091 0.000 1.283 180 Q HN 0.041 nan 8.270 nan 0.000 0.447 181 Q N 2.090 121.931 119.800 0.069 0.000 2.834 181 Q HA 0.150 4.489 4.340 -0.002 0.000 0.271 181 Q C -0.114 175.864 176.000 -0.037 0.000 1.196 181 Q CA 0.067 55.897 55.803 0.045 0.000 1.063 181 Q CB 0.456 29.203 28.738 0.015 0.000 1.265 181 Q HN 0.840 nan 8.270 nan 0.000 0.526 182 E N 1.281 121.445 120.200 -0.059 0.000 2.879 182 E HA 0.152 4.500 4.350 -0.002 0.000 0.206 182 E C -0.727 175.650 176.600 -0.371 0.000 0.969 182 E CA 0.064 56.292 56.400 -0.285 0.000 1.496 182 E CB 0.369 29.782 29.700 -0.478 0.000 1.454 182 E HN 0.364 nan 8.360 nan 0.000 0.750 183 F N 1.679 121.648 119.950 0.032 0.000 2.408 183 F HA 0.296 4.822 4.527 -0.001 0.000 0.344 183 F C 1.080 176.926 175.800 0.076 0.000 1.112 183 F CA -0.451 57.562 58.000 0.023 0.000 1.096 183 F CB 2.029 41.041 39.000 0.019 0.000 1.129 183 F HN -0.072 nan 8.300 nan 0.000 0.486 184 S N 1.383 117.187 115.700 0.174 0.000 2.528 184 S HA 0.513 4.981 4.470 -0.002 0.000 0.219 184 S C 0.499 175.232 174.600 0.222 0.000 0.985 184 S CA 0.368 58.665 58.200 0.162 0.000 0.914 184 S CB 0.054 63.125 63.200 -0.215 0.000 0.776 184 S HN 0.727 nan 8.310 nan 0.000 0.526 185 A N 0.902 123.806 122.820 0.140 0.000 2.515 185 A HA 0.741 5.060 4.320 -0.002 0.000 0.292 185 A C -1.492 176.045 177.584 -0.078 0.000 1.065 185 A CA -1.009 51.020 52.037 -0.014 0.000 0.641 185 A CB 0.453 19.336 19.000 -0.196 0.000 1.306 185 A HN 0.421 nan 8.150 nan 0.000 0.441 186 I N -1.990 118.460 120.570 -0.200 0.000 3.191 186 I HA 0.826 4.995 4.170 -0.002 0.000 0.313 186 I C -1.530 174.467 176.117 -0.199 0.000 1.193 186 I CA -1.219 59.954 61.300 -0.211 0.000 0.968 186 I CB 2.016 39.853 38.000 -0.271 0.000 1.262 186 I HN 0.452 nan 8.210 nan 0.000 0.456 187 I N 3.641 124.127 120.570 -0.140 0.000 2.474 187 I HA 0.640 4.809 4.170 -0.002 0.000 0.294 187 I C -0.491 175.572 176.117 -0.089 0.000 1.005 187 I CA -0.576 60.663 61.300 -0.101 0.000 1.113 187 I CB 1.508 39.485 38.000 -0.038 0.000 1.289 187 I HN 0.589 nan 8.210 nan 0.000 0.436 188 L N 3.184 124.363 121.223 -0.074 0.000 2.479 188 L HA 0.657 4.996 4.340 -0.002 0.000 0.255 188 L C -0.095 176.766 176.870 -0.016 0.000 1.026 188 L CA -0.983 53.828 54.840 -0.049 0.000 0.842 188 L CB 2.301 44.322 42.059 -0.063 0.000 1.444 188 L HN 0.669 nan 8.230 nan 0.000 0.409 189 A N 0.141 122.962 122.820 0.002 0.000 2.409 189 A HA 0.387 4.706 4.320 -0.002 0.000 0.262 189 A C 0.989 178.591 177.584 0.030 0.000 1.113 189 A CA -0.033 52.016 52.037 0.020 0.000 0.790 189 A CB 0.497 19.508 19.000 0.019 0.000 1.046 189 A HN 0.831 nan 8.150 nan 0.000 0.496 190 T N 2.658 117.239 114.554 0.044 0.000 2.720 190 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 190 T C 2.212 176.948 174.700 0.060 0.000 1.037 190 T CA 2.048 64.185 62.100 0.061 0.000 1.144 190 T CB -0.289 68.627 68.868 0.080 0.000 0.864 190 T HN 0.906 nan 8.240 nan 0.000 0.444 191 A N 1.343 124.183 122.820 0.034 0.000 1.940 191 A HA 0.084 4.403 4.320 -0.002 0.000 0.219 191 A C 2.614 180.218 177.584 0.033 0.000 1.176 191 A CA 1.866 53.915 52.037 0.020 0.000 0.631 191 A CB -1.300 17.695 19.000 -0.008 0.000 0.814 191 A HN 0.526 nan 8.150 nan 0.000 0.446 192 G N -0.351 108.473 108.800 0.041 0.000 2.402 192 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.216 192 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.216 192 G C 1.539 176.496 174.900 0.095 0.000 1.162 192 G CA 0.919 46.052 45.100 0.055 0.000 0.777 192 G HN 0.429 nan 8.290 nan 0.000 0.539 193 L N -0.085 121.205 121.223 0.112 0.000 2.083 193 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 193 L C 2.919 179.895 176.870 0.177 0.000 1.083 193 L CA 1.346 56.298 54.840 0.186 0.000 0.752 193 L CB -0.297 41.859 42.059 0.162 0.000 0.899 193 L HN 0.253 nan 8.230 nan 0.000 0.433 194 Q N 0.504 120.377 119.800 0.122 0.000 2.084 194 Q HA -0.176 4.162 4.340 -0.002 0.000 0.202 194 Q C 2.237 178.255 176.000 0.031 0.000 0.978 194 Q CA 1.624 57.475 55.803 0.079 0.000 0.844 194 Q CB -0.003 28.758 28.738 0.038 0.000 0.898 194 Q HN 0.305 nan 8.270 nan 0.000 0.426 195 R N -0.979 119.538 120.500 0.029 0.000 2.115 195 R HA 0.005 4.344 4.340 -0.002 0.000 0.226 195 R C 2.012 178.306 176.300 -0.010 0.000 1.100 195 R CA 1.247 57.348 56.100 0.002 0.000 0.980 195 R CB -0.132 30.171 30.300 0.005 0.000 0.875 195 R HN 0.344 nan 8.270 nan 0.000 0.445 196 M N -0.674 118.940 119.600 0.024 0.000 2.419 196 M HA 0.076 4.555 4.480 -0.002 0.000 0.264 196 M C 1.041 177.217 176.300 -0.207 0.000 1.082 196 M CA 1.029 56.314 55.300 -0.026 0.000 1.119 196 M CB -0.276 32.429 32.600 0.174 0.000 1.398 196 M HN 0.468 nan 8.290 nan 0.000 0.453 197 G N -0.467 108.258 108.800 -0.125 0.000 2.149 197 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.235 197 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.235 197 G C -0.012 174.746 174.900 -0.237 0.000 1.018 197 G CA -0.063 44.928 45.100 -0.181 0.000 0.728 197 G HN 0.639 nan 8.290 nan 0.000 0.508 198 W N -0.574 120.752 121.300 0.043 0.000 3.151 198 W HA 0.419 5.079 4.660 -0.001 0.000 0.424 198 W C 1.643 178.188 176.519 0.044 0.000 1.012 198 W CA -0.140 57.222 57.345 0.029 0.000 2.018 198 W CB 0.153 29.617 29.460 0.006 0.000 1.087 198 W HN 0.515 nan 8.180 nan 0.000 0.740 199 H N 1.558 120.724 119.070 0.159 0.000 2.422 199 H HA -0.227 4.328 4.556 -0.002 0.000 0.298 199 H C 2.118 177.512 175.328 0.109 0.000 1.098 199 H CA 2.430 58.540 56.048 0.103 0.000 1.315 199 H CB -0.065 29.726 29.762 0.048 0.000 1.382 199 H HN 0.122 nan 8.280 nan 0.000 0.523 200 N N 0.561 119.264 118.700 0.005 0.000 2.223 200 N HA -0.156 4.582 4.740 -0.002 0.000 0.185 200 N C 1.275 176.772 175.510 -0.021 0.000 1.016 200 N CA 0.925 53.949 53.050 -0.044 0.000 0.863 200 N CB -0.216 38.322 38.487 0.085 0.000 0.983 200 N HN 0.323 nan 8.380 nan 0.000 0.429 201 R N 0.831 121.371 120.500 0.067 0.000 2.307 201 R HA 0.180 4.519 4.340 -0.002 0.000 0.199 201 R C 0.122 176.408 176.300 -0.024 0.000 1.000 201 R CA -0.122 55.991 56.100 0.022 0.000 1.023 201 R CB -0.412 29.879 30.300 -0.015 0.000 0.908 201 R HN 0.117 nan 8.270 nan 0.000 0.473 202 V N 1.149 121.027 119.914 -0.059 0.000 2.446 202 V HA 0.067 4.186 4.120 -0.002 0.000 0.276 202 V C 1.569 177.648 176.094 -0.025 0.000 1.030 202 V CA 0.467 62.731 62.300 -0.060 0.000 1.033 202 V CB 1.080 32.859 31.823 -0.073 0.000 0.993 202 V HN 0.340 nan 8.190 nan 0.000 0.477 203 G N 4.031 112.850 108.800 0.031 0.000 2.656 203 G HA2 0.108 4.067 3.960 -0.002 0.000 0.211 203 G HA3 0.108 4.067 3.960 -0.002 0.000 0.211 203 G C 0.430 175.455 174.900 0.210 0.000 1.137 203 G CA 0.134 45.354 45.100 0.199 0.000 0.802 203 G HN 0.606 nan 8.290 nan 0.000 0.527 204 Q N 0.133 119.985 119.800 0.087 0.000 2.313 204 Q HA 0.355 4.694 4.340 -0.002 0.000 0.260 204 Q C -1.761 174.224 176.000 -0.025 0.000 0.972 204 Q CA -0.744 55.098 55.803 0.065 0.000 0.886 204 Q CB 1.779 30.602 28.738 0.143 0.000 1.373 204 Q HN -0.038 nan 8.270 nan 0.000 0.416 205 I N 5.428 125.955 120.570 -0.071 0.000 2.291 205 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 205 I C 0.097 176.072 176.117 -0.237 0.000 1.064 205 I CA -0.278 60.944 61.300 -0.131 0.000 1.269 205 I CB 0.442 38.332 38.000 -0.183 0.000 1.418 205 I HN 0.665 nan 8.210 nan 0.000 0.485 206 L N 7.216 128.391 121.223 -0.080 0.000 2.462 206 L HA 0.115 4.453 4.340 -0.002 0.000 0.272 206 L C 0.513 177.415 176.870 0.052 0.000 1.166 206 L CA -0.092 54.735 54.840 -0.022 0.000 0.880 206 L CB -0.140 41.963 42.059 0.072 0.000 1.142 206 L HN 0.510 nan 8.230 nan 0.000 0.473 207 H N 3.880 123.074 119.070 0.206 0.000 2.547 207 H HA 0.124 4.679 4.556 -0.002 0.000 0.362 207 H C -1.528 173.910 175.328 0.184 0.000 1.181 207 H CA -1.486 54.705 56.048 0.239 0.000 1.376 207 H CB 0.542 30.392 29.762 0.145 0.000 1.488 207 H HN 0.380 nan 8.280 nan 0.000 0.583 208 P HA -0.182 nan 4.420 nan 0.000 0.219 208 P C 0.745 178.085 177.300 0.066 0.000 1.146 208 P CA 1.203 64.376 63.100 0.122 0.000 0.808 208 P CB 0.287 32.017 31.700 0.051 0.000 0.779 209 E N -0.289 119.964 120.200 0.089 0.000 2.502 209 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 209 E C 1.015 177.640 176.600 0.040 0.000 1.062 209 E CA 0.747 57.174 56.400 0.046 0.000 0.867 209 E CB -0.338 29.378 29.700 0.026 0.000 0.888 209 E HN 0.441 nan 8.360 nan 0.000 0.510 210 E N -0.381 119.863 120.200 0.073 0.000 2.406 210 E HA 0.179 4.528 4.350 -0.002 0.000 0.204 210 E C 0.029 176.627 176.600 -0.004 0.000 0.820 210 E CA 0.231 56.657 56.400 0.044 0.000 1.136 210 E CB 1.094 30.893 29.700 0.165 0.000 1.129 210 E HN 0.103 nan 8.360 nan 0.000 0.530 211 C N 1.655 120.964 119.300 0.014 0.000 2.924 211 C HA 0.410 4.869 4.460 -0.002 0.000 0.400 211 C C -1.207 173.763 174.990 -0.033 0.000 1.032 211 C CA -0.668 58.310 59.018 -0.066 0.000 1.236 211 C CB -0.231 27.484 27.740 -0.042 0.000 1.660 211 C HN 0.229 nan 8.230 nan 0.000 0.510 212 M N 5.166 124.705 119.600 -0.101 0.000 2.274 212 M HA 0.393 4.871 4.480 -0.002 0.000 0.344 212 M C -0.336 175.888 176.300 -0.127 0.000 1.161 212 M CA -0.324 54.886 55.300 -0.149 0.000 1.126 212 M CB 1.006 33.542 32.600 -0.107 0.000 1.522 212 M HN 0.772 nan 8.290 nan 0.000 0.461 213 Y N 0.343 120.640 120.300 -0.005 0.000 2.300 213 Y HA 0.689 5.237 4.550 -0.002 0.000 0.328 213 Y C 0.216 176.123 175.900 0.012 0.000 1.270 213 Y CA -1.732 56.355 58.100 -0.021 0.000 1.352 213 Y CB -0.149 38.270 38.460 -0.068 0.000 1.286 213 Y HN 0.708 nan 8.280 nan 0.000 0.536 214 A N 1.809 124.765 122.820 0.226 0.000 2.466 214 A HA 0.417 4.736 4.320 -0.002 0.000 0.238 214 A C 0.238 177.954 177.584 0.220 0.000 1.074 214 A CA -0.262 51.878 52.037 0.172 0.000 0.774 214 A CB -0.368 18.701 19.000 0.116 0.000 1.015 214 A HN 1.322 nan 8.150 nan 0.000 0.498 215 V N 0.790 120.811 119.914 0.178 0.000 2.673 215 V HA 0.472 4.591 4.120 -0.002 0.000 0.303 215 V C 1.195 177.363 176.094 0.123 0.000 1.046 215 V CA 0.257 62.658 62.300 0.169 0.000 1.126 215 V CB -0.131 31.788 31.823 0.161 0.000 0.934 215 V HN 2.607 nan 8.190 nan 0.000 0.487 216 G N 2.418 111.278 108.800 0.100 0.000 2.168 216 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.257 216 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.257 216 G C 0.261 175.169 174.900 0.014 0.000 0.997 216 G CA 0.746 45.874 45.100 0.046 0.000 0.708 216 G HN 1.532 nan 8.290 nan 0.000 0.520 217 Q N -0.494 119.311 119.800 0.009 0.000 2.313 217 Q HA 0.448 4.787 4.340 -0.002 0.000 0.266 217 Q C 1.536 177.461 176.000 -0.125 0.000 0.989 217 Q CA 1.075 56.857 55.803 -0.035 0.000 0.890 217 Q CB 0.228 28.968 28.738 0.003 0.000 1.200 217 Q HN 1.576 nan 8.270 nan 0.000 0.396 218 G N 2.054 110.808 108.800 -0.077 0.000 2.176 218 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.253 218 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.253 218 G C -0.108 174.755 174.900 -0.062 0.000 0.979 218 G CA 0.003 45.053 45.100 -0.083 0.000 0.641 218 G HN 0.990 nan 8.290 nan 0.000 0.530 219 A N 0.037 122.831 122.820 -0.044 0.000 2.350 219 A HA 0.855 5.173 4.320 -0.002 0.000 0.324 219 A C 0.014 177.598 177.584 0.001 0.000 1.118 219 A CA -0.613 51.411 52.037 -0.022 0.000 0.783 219 A CB 1.095 20.085 19.000 -0.017 0.000 1.236 219 A HN 0.705 nan 8.150 nan 0.000 0.457 220 L N 1.741 122.966 121.223 0.003 0.000 2.325 220 L HA 0.653 4.992 4.340 -0.002 0.000 0.279 220 L C 0.739 177.626 176.870 0.028 0.000 1.054 220 L CA -0.483 54.365 54.840 0.013 0.000 0.804 220 L CB 1.742 43.797 42.059 -0.006 0.000 1.200 220 L HN 0.803 nan 8.230 nan 0.000 0.436 221 G N 1.755 110.585 108.800 0.050 0.000 2.530 221 G HA2 0.562 4.521 3.960 -0.002 0.000 0.316 221 G HA3 0.562 4.521 3.960 -0.002 0.000 0.316 221 G C -1.043 173.899 174.900 0.070 0.000 1.298 221 G CA -0.350 44.788 45.100 0.063 0.000 0.948 221 G HN 0.286 nan 8.290 nan 0.000 0.486 222 V N 2.159 122.097 119.914 0.040 0.000 2.350 222 V HA 0.317 4.436 4.120 -0.002 0.000 0.276 222 V C 0.290 176.425 176.094 0.069 0.000 1.028 222 V CA -0.674 61.647 62.300 0.034 0.000 0.860 222 V CB 1.231 33.050 31.823 -0.006 0.000 0.990 222 V HN 0.831 nan 8.190 nan 0.000 0.453 223 E N 4.658 124.923 120.200 0.108 0.000 2.174 223 E HA 0.604 4.953 4.350 -0.002 0.000 0.282 223 E C -0.830 175.829 176.600 0.098 0.000 0.992 223 E CA -0.403 56.066 56.400 0.114 0.000 0.803 223 E CB 1.742 31.534 29.700 0.153 0.000 1.090 223 E HN 0.649 nan 8.360 nan 0.000 0.396 224 V N 1.090 121.080 119.914 0.126 0.000 3.160 224 V HA 0.593 4.712 4.120 -0.002 0.000 0.310 224 V C -0.483 175.732 176.094 0.203 0.000 1.181 224 V CA -1.310 61.072 62.300 0.137 0.000 1.047 224 V CB 1.659 33.536 31.823 0.091 0.000 1.068 224 V HN 0.651 nan 8.190 nan 0.000 0.441 225 R N 0.954 121.555 120.500 0.168 0.000 2.442 225 R HA 0.526 4.865 4.340 -0.002 0.000 0.291 225 R C 1.288 177.625 176.300 0.061 0.000 1.069 225 R CA 0.345 56.516 56.100 0.118 0.000 1.022 225 R CB 1.340 31.672 30.300 0.053 0.000 0.976 225 R HN 1.013 nan 8.270 nan 0.000 0.443 226 A N 3.839 126.676 122.820 0.029 0.000 2.015 226 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 226 A C 1.157 178.742 177.584 0.001 0.000 1.163 226 A CA 1.173 53.223 52.037 0.021 0.000 0.646 226 A CB 0.010 19.015 19.000 0.008 0.000 0.806 226 A HN 0.637 nan 8.150 nan 0.000 0.448 227 K N -0.015 120.372 120.400 -0.022 0.000 2.469 227 K HA 0.043 4.361 4.320 -0.002 0.000 0.201 227 K C -0.612 175.980 176.600 -0.013 0.000 1.028 227 K CA 0.045 56.318 56.287 -0.023 0.000 1.170 227 K CB 0.169 32.644 32.500 -0.043 0.000 0.874 227 K HN 0.196 nan 8.250 nan 0.000 0.507 228 D N 1.150 121.550 120.400 0.000 0.000 2.460 228 D HA 0.025 4.663 4.640 -0.002 0.000 0.268 228 D C 0.726 177.031 176.300 0.007 0.000 1.153 228 D CA -0.104 53.897 54.000 0.002 0.000 0.929 228 D CB 1.172 41.979 40.800 0.011 0.000 1.015 228 D HN -0.110 nan 8.370 nan 0.000 0.502 229 Q N 1.619 121.420 119.800 0.002 0.000 2.170 229 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 229 Q C 0.802 176.801 176.000 -0.002 0.000 0.976 229 Q CA 1.589 57.396 55.803 0.006 0.000 0.858 229 Q CB 0.252 28.992 28.738 0.002 0.000 0.907 229 Q HN 0.359 nan 8.270 nan 0.000 0.433 230 D N -0.292 120.099 120.400 -0.015 0.000 2.078 230 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 230 D C 1.723 178.002 176.300 -0.035 0.000 0.990 230 D CA 1.238 55.218 54.000 -0.034 0.000 0.827 230 D CB -0.175 40.597 40.800 -0.047 0.000 0.975 230 D HN 0.253 nan 8.370 nan 0.000 0.451 231 I N 0.845 121.402 120.570 -0.022 0.000 2.208 231 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 231 I C 2.593 178.719 176.117 0.015 0.000 1.097 231 I CA 0.764 62.059 61.300 -0.007 0.000 1.363 231 I CB -1.110 36.897 38.000 0.012 0.000 1.051 231 I HN 0.095 nan 8.210 nan 0.000 0.413 232 L N 0.282 121.520 121.223 0.025 0.000 2.127 232 L HA -0.258 4.081 4.340 -0.002 0.000 0.211 232 L C 2.262 179.162 176.870 0.050 0.000 1.089 232 L CA 1.342 56.208 54.840 0.044 0.000 0.757 232 L CB -0.482 41.607 42.059 0.050 0.000 0.899 232 L HN 0.291 nan 8.230 nan 0.000 0.434 233 D N -0.243 120.175 120.400 0.031 0.000 2.103 233 D HA -0.119 4.519 4.640 -0.002 0.000 0.199 233 D C 2.389 178.721 176.300 0.054 0.000 0.978 233 D CA 0.953 54.976 54.000 0.037 0.000 0.829 233 D CB -0.056 40.749 40.800 0.008 0.000 0.981 233 D HN 0.246 nan 8.370 nan 0.000 0.464 234 L N 0.717 121.944 121.223 0.008 0.000 1.970 234 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 234 L C 2.597 179.578 176.870 0.185 0.000 1.071 234 L CA 0.889 55.746 54.840 0.027 0.000 0.751 234 L CB -0.465 41.528 42.059 -0.111 0.000 0.889 234 L HN -0.072 nan 8.230 nan 0.000 0.432 235 V N 0.231 120.208 119.914 0.105 0.000 2.720 235 V HA -0.201 3.918 4.120 -0.002 0.000 0.256 235 V C 2.460 178.557 176.094 0.005 0.000 1.082 235 V CA 1.681 64.024 62.300 0.072 0.000 1.101 235 V CB -0.921 30.920 31.823 0.029 0.000 0.693 235 V HN 0.618 nan 8.190 nan 0.000 0.479 236 G N 0.489 109.318 108.800 0.048 0.000 2.470 236 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.220 236 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.220 236 G C 1.644 176.612 174.900 0.113 0.000 1.121 236 G CA 1.171 46.315 45.100 0.073 0.000 0.766 236 G HN 0.582 nan 8.290 nan 0.000 0.553 237 V N -0.522 119.456 119.914 0.107 0.000 2.568 237 V HA -0.117 4.002 4.120 -0.002 0.000 0.253 237 V C 2.594 178.723 176.094 0.059 0.000 1.072 237 V CA 1.393 63.740 62.300 0.079 0.000 1.084 237 V CB -0.637 31.186 31.823 0.000 0.000 0.676 237 V HN 0.346 nan 8.190 nan 0.000 0.469 238 L N -0.913 120.312 121.223 0.004 0.000 2.465 238 L HA 0.073 4.412 4.340 -0.002 0.000 0.224 238 L C 1.193 178.057 176.870 -0.010 0.000 1.145 238 L CA 0.263 55.085 54.840 -0.029 0.000 0.834 238 L CB -0.865 41.154 42.059 -0.068 0.000 0.944 238 L HN 0.376 nan 8.230 nan 0.000 0.451 239 H N 1.365 120.473 119.070 0.064 0.000 3.046 239 H HA 0.007 4.562 4.556 -0.002 0.000 0.303 239 H C -0.552 174.796 175.328 0.034 0.000 1.002 239 H CA 0.142 56.219 56.048 0.049 0.000 1.460 239 H CB 0.515 30.312 29.762 0.058 0.000 1.493 239 H HN 0.019 nan 8.280 nan 0.000 0.559 240 D N 5.146 125.640 120.400 0.156 0.000 2.329 240 D HA 0.185 4.824 4.640 -0.002 0.000 0.232 240 D C -1.658 174.666 176.300 0.041 0.000 1.088 240 D CA -2.049 51.996 54.000 0.075 0.000 0.835 240 D CB 1.490 42.317 40.800 0.044 0.000 1.078 240 D HN 0.156 nan 8.370 nan 0.000 0.495 241 P HA -0.208 nan 4.420 nan 0.000 0.213 241 P C 1.089 178.367 177.300 -0.037 0.000 1.176 241 P CA 1.205 64.275 63.100 -0.050 0.000 0.919 241 P CB 0.180 31.834 31.700 -0.075 0.000 0.791 242 E N -1.016 119.171 120.200 -0.022 0.000 2.049 242 E HA -0.201 4.148 4.350 -0.002 0.000 0.198 242 E C 1.734 178.329 176.600 -0.007 0.000 1.007 242 E CA 2.166 58.558 56.400 -0.013 0.000 0.809 242 E CB -0.651 29.047 29.700 -0.003 0.000 0.749 242 E HN 0.108 nan 8.360 nan 0.000 0.450 243 T N 1.483 116.038 114.554 0.000 0.000 2.720 243 T HA -0.184 4.164 4.350 -0.002 0.000 0.268 243 T C 1.773 176.481 174.700 0.013 0.000 1.037 243 T CA 1.274 63.377 62.100 0.005 0.000 1.144 243 T CB -0.321 68.554 68.868 0.013 0.000 0.864 243 T HN 0.174 nan 8.240 nan 0.000 0.444 244 L N 1.056 122.285 121.223 0.011 0.000 1.994 244 L HA 0.025 4.363 4.340 -0.002 0.000 0.208 244 L C 2.165 179.024 176.870 -0.018 0.000 1.071 244 L CA 1.646 56.485 54.840 -0.001 0.000 0.745 244 L CB -0.757 41.266 42.059 -0.060 0.000 0.892 244 L HN 0.240 nan 8.230 nan 0.000 0.431 245 L N -0.815 120.388 121.223 -0.032 0.000 2.046 245 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 245 L C 2.801 179.667 176.870 -0.006 0.000 1.077 245 L CA 1.486 56.307 54.840 -0.031 0.000 0.747 245 L CB -0.614 41.418 42.059 -0.046 0.000 0.896 245 L HN 0.271 nan 8.230 nan 0.000 0.432 246 R N -0.799 119.703 120.500 0.003 0.000 2.081 246 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 246 R C 2.341 178.659 176.300 0.030 0.000 1.131 246 R CA 1.646 57.757 56.100 0.018 0.000 0.960 246 R CB -0.612 29.697 30.300 0.015 0.000 0.856 246 R HN 0.384 nan 8.270 nan 0.000 0.436 247 C N 0.318 119.635 119.300 0.030 0.000 2.448 247 C HA 0.069 4.528 4.460 -0.002 0.000 0.280 247 C C 2.444 177.465 174.990 0.051 0.000 1.398 247 C CA 0.155 59.200 59.018 0.045 0.000 1.774 247 C CB -0.721 27.044 27.740 0.043 0.000 1.888 247 C HN 0.432 nan 8.230 nan 0.000 0.519 248 I N 1.169 121.760 120.570 0.036 0.000 2.286 248 I HA -0.141 4.027 4.170 -0.002 0.000 0.245 248 I C 2.762 178.911 176.117 0.053 0.000 1.104 248 I CA 1.359 62.681 61.300 0.037 0.000 1.397 248 I CB -0.485 37.523 38.000 0.013 0.000 1.072 248 I HN 0.253 nan 8.210 nan 0.000 0.417 249 A N 0.838 123.685 122.820 0.044 0.000 1.865 249 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 249 A C 2.166 179.810 177.584 0.100 0.000 1.191 249 A CA 1.966 54.036 52.037 0.054 0.000 0.623 249 A CB -0.671 18.343 19.000 0.023 0.000 0.826 249 A HN 0.460 nan 8.150 nan 0.000 0.444 250 E N -0.783 119.472 120.200 0.091 0.000 2.106 250 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 250 E C 2.324 179.044 176.600 0.199 0.000 0.984 250 E CA 1.092 57.573 56.400 0.136 0.000 0.806 250 E CB -0.142 29.625 29.700 0.111 0.000 0.750 250 E HN 0.543 nan 8.360 nan 0.000 0.458 251 R N 0.394 120.978 120.500 0.139 0.000 2.093 251 R HA 0.045 4.384 4.340 -0.002 0.000 0.224 251 R C 2.341 178.715 176.300 0.123 0.000 1.101 251 R CA 0.843 57.015 56.100 0.120 0.000 0.979 251 R CB -0.138 30.212 30.300 0.082 0.000 0.877 251 R HN 0.084 nan 8.270 nan 0.000 0.441 252 A N 1.108 124.005 122.820 0.128 0.000 1.858 252 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 252 A C 1.939 179.620 177.584 0.163 0.000 1.190 252 A CA 1.229 53.340 52.037 0.124 0.000 0.617 252 A CB -0.737 18.324 19.000 0.102 0.000 0.827 252 A HN 0.362 nan 8.150 nan 0.000 0.443 253 F N 0.324 120.301 119.950 0.046 0.000 2.065 253 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 253 F C 1.899 177.740 175.800 0.068 0.000 1.112 253 F CA 2.169 60.197 58.000 0.047 0.000 1.212 253 F CB -0.417 38.602 39.000 0.031 0.000 0.975 253 F HN 0.208 nan 8.300 nan 0.000 0.476 254 L N 0.775 122.057 121.223 0.099 0.000 2.093 254 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 254 L C 2.492 179.332 176.870 -0.050 0.000 1.085 254 L CA 1.908 56.737 54.840 -0.019 0.000 0.755 254 L CB -0.895 41.234 42.059 0.117 0.000 0.904 254 L HN 0.177 nan 8.230 nan 0.000 0.435 255 R N -1.280 119.227 120.500 0.011 0.000 2.081 255 R HA -0.228 4.110 4.340 -0.002 0.000 0.235 255 R C 2.262 178.549 176.300 -0.023 0.000 1.131 255 R CA 1.976 58.080 56.100 0.006 0.000 0.960 255 R CB -0.707 29.617 30.300 0.041 0.000 0.856 255 R HN 0.606 nan 8.270 nan 0.000 0.436 256 H N -0.967 118.043 119.070 -0.100 0.000 2.547 256 H HA 0.200 4.754 4.556 -0.002 0.000 0.272 256 H C 0.823 176.052 175.328 -0.164 0.000 0.989 256 H CA 0.802 56.784 56.048 -0.111 0.000 1.214 256 H CB 0.239 29.946 29.762 -0.091 0.000 1.389 256 H HN 0.166 nan 8.280 nan 0.000 0.577 257 L N 0.184 121.316 121.223 -0.152 0.000 2.653 257 L HA 0.097 4.436 4.340 -0.002 0.000 0.231 257 L C 0.214 177.004 176.870 -0.134 0.000 1.153 257 L CA 0.206 54.935 54.840 -0.185 0.000 0.933 257 L CB 0.065 41.940 42.059 -0.306 0.000 1.175 257 L HN 0.293 nan 8.230 nan 0.000 0.473 258 E N 0.394 120.520 120.200 -0.123 0.000 2.403 258 E HA -0.202 4.147 4.350 -0.002 0.000 0.241 258 E C 0.721 177.286 176.600 -0.058 0.000 1.201 258 E CA 0.356 56.703 56.400 -0.088 0.000 0.721 258 E CB -1.090 28.556 29.700 -0.090 0.000 1.245 258 E HN 0.620 nan 8.360 nan 0.000 0.392 259 G N -0.666 108.101 108.800 -0.055 0.000 2.451 259 G HA2 0.644 4.603 3.960 -0.002 0.000 0.303 259 G HA3 0.644 4.603 3.960 -0.002 0.000 0.303 259 G C 0.394 175.293 174.900 -0.001 0.000 1.166 259 G CA -0.037 45.048 45.100 -0.025 0.000 0.884 259 G HN 0.186 nan 8.290 nan 0.000 0.514 260 G N -1.764 107.044 108.800 0.013 0.000 3.122 260 G HA2 0.342 4.301 3.960 -0.002 0.000 0.180 260 G HA3 0.342 4.301 3.960 -0.002 0.000 0.180 260 G C 1.196 176.116 174.900 0.034 0.000 1.279 260 G CA 0.566 45.678 45.100 0.020 0.000 0.987 260 G HN 1.038 nan 8.290 nan 0.000 0.589 261 C N 0.079 119.398 119.300 0.031 0.000 2.457 261 C HA 0.183 4.642 4.460 -0.002 0.000 0.278 261 C C 1.891 176.907 174.990 0.042 0.000 1.309 261 C CA 1.489 60.529 59.018 0.037 0.000 1.735 261 C CB -1.075 26.683 27.740 0.030 0.000 1.992 261 C HN 0.670 nan 8.230 nan 0.000 0.493 262 S N 1.333 117.054 115.700 0.037 0.000 2.497 262 S HA 0.555 5.024 4.470 -0.002 0.000 0.193 262 S C -0.502 174.122 174.600 0.040 0.000 1.360 262 S CA -0.026 58.195 58.200 0.036 0.000 1.204 262 S CB -0.078 63.139 63.200 0.030 0.000 1.171 262 S HN 0.985 nan 8.310 nan 0.000 0.502 263 V N -2.581 117.364 119.914 0.052 0.000 2.914 263 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 263 V C -3.115 173.036 176.094 0.095 0.000 1.084 263 V CA -2.877 59.459 62.300 0.061 0.000 0.963 263 V CB 1.378 33.231 31.823 0.051 0.000 1.025 263 V HN 0.101 nan 8.190 nan 0.000 0.432 264 P HA 0.217 nan 4.420 nan 0.000 0.238 264 P C -0.595 176.898 177.300 0.321 0.000 1.649 264 P CA 0.400 63.620 63.100 0.200 0.000 0.960 264 P CB -0.307 31.523 31.700 0.215 0.000 1.911 265 V N 0.490 120.563 119.914 0.266 0.000 2.531 265 V HA 0.755 4.874 4.120 -0.002 0.000 0.301 265 V C 0.144 176.433 176.094 0.325 0.000 1.034 265 V CA -0.995 61.499 62.300 0.323 0.000 0.865 265 V CB 1.857 33.813 31.823 0.223 0.000 0.995 265 V HN 0.216 nan 8.190 nan 0.000 0.424 266 A N 4.098 127.178 122.820 0.433 0.000 2.386 266 A HA 1.051 5.370 4.320 -0.002 0.000 0.308 266 A C -0.507 177.166 177.584 0.149 0.000 1.128 266 A CA -0.431 51.759 52.037 0.255 0.000 0.789 266 A CB 2.288 21.408 19.000 0.199 0.000 1.325 266 A HN 1.742 nan 8.150 nan 0.000 0.437 267 V N -1.805 118.086 119.914 -0.039 0.000 3.165 267 V HA 0.845 4.964 4.120 -0.002 0.000 0.309 267 V C -0.968 174.906 176.094 -0.366 0.000 1.267 267 V CA -0.593 61.609 62.300 -0.163 0.000 1.067 267 V CB 1.949 33.703 31.823 -0.115 0.000 1.082 267 V HN 1.373 nan 8.190 nan 0.000 0.451 268 H N 1.040 119.898 119.070 -0.354 0.000 3.128 268 H HA 0.636 5.190 4.556 -0.002 0.000 0.336 268 H C -1.368 173.919 175.328 -0.069 0.000 1.026 268 H CA 0.577 56.418 56.048 -0.345 0.000 1.376 268 H CB 1.895 31.470 29.762 -0.312 0.000 1.882 268 H HN 1.250 nan 8.280 nan 0.000 0.479 269 T N 2.085 116.560 114.554 -0.132 0.000 2.908 269 T HA 0.917 5.266 4.350 -0.002 0.000 0.290 269 T C -0.563 174.123 174.700 -0.023 0.000 1.034 269 T CA -0.603 61.515 62.100 0.030 0.000 1.010 269 T CB 2.295 71.189 68.868 0.042 0.000 1.068 269 T HN 0.780 nan 8.240 nan 0.000 0.481 270 A N 2.436 125.338 122.820 0.138 0.000 2.566 270 A HA 0.712 5.030 4.320 -0.002 0.000 0.297 270 A C -1.054 176.655 177.584 0.208 0.000 1.059 270 A CA -0.992 51.123 52.037 0.130 0.000 0.691 270 A CB 1.550 20.635 19.000 0.142 0.000 1.282 270 A HN 0.854 nan 8.150 nan 0.000 0.401 271 M N 1.802 121.488 119.600 0.143 0.000 2.190 271 M HA 0.499 4.978 4.480 -0.002 0.000 0.312 271 M C -0.614 175.771 176.300 0.141 0.000 0.990 271 M CA -0.293 55.105 55.300 0.164 0.000 0.927 271 M CB 2.025 34.679 32.600 0.089 0.000 1.571 271 M HN 0.687 nan 8.290 nan 0.000 0.427 272 K N 3.130 123.652 120.400 0.203 0.000 2.652 272 K HA 0.231 4.549 4.320 -0.002 0.000 0.249 272 K C -1.459 175.234 176.600 0.155 0.000 0.986 272 K CA -0.313 56.059 56.287 0.141 0.000 0.867 272 K CB 0.988 33.537 32.500 0.081 0.000 1.201 272 K HN 0.696 nan 8.250 nan 0.000 0.450 273 D N 3.699 124.158 120.400 0.099 0.000 2.828 273 D HA -0.170 4.469 4.640 -0.002 0.000 0.241 273 D C 0.755 177.106 176.300 0.084 0.000 1.142 273 D CA 1.959 56.008 54.000 0.082 0.000 0.755 273 D CB -1.216 39.630 40.800 0.076 0.000 1.014 273 D HN 1.067 nan 8.370 nan 0.000 0.420 274 G N -0.547 108.301 108.800 0.079 0.000 2.396 274 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.242 274 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.242 274 G C 0.249 175.178 174.900 0.049 0.000 1.069 274 G CA 0.421 45.564 45.100 0.073 0.000 0.633 274 G HN 0.457 nan 8.290 nan 0.000 0.517 275 Q N 0.153 119.985 119.800 0.054 0.000 2.261 275 Q HA 0.629 4.968 4.340 -0.002 0.000 0.252 275 Q C -0.234 175.757 176.000 -0.014 0.000 0.915 275 Q CA -0.507 55.264 55.803 -0.052 0.000 0.915 275 Q CB 1.907 30.552 28.738 -0.155 0.000 1.204 275 Q HN 0.601 nan 8.270 nan 0.000 0.421 276 L N 3.396 124.545 121.223 -0.123 0.000 2.280 276 L HA 0.371 4.710 4.340 -0.002 0.000 0.287 276 L C -1.617 175.181 176.870 -0.121 0.000 1.023 276 L CA -0.405 54.421 54.840 -0.024 0.000 0.819 276 L CB 0.525 42.569 42.059 -0.024 0.000 1.212 276 L HN 0.406 nan 8.230 nan 0.000 0.420 277 Y N 5.547 125.861 120.300 0.022 0.000 2.330 277 Y HA 0.597 5.146 4.550 -0.002 0.000 0.336 277 Y C -0.384 175.528 175.900 0.020 0.000 1.036 277 Y CA -0.633 57.482 58.100 0.025 0.000 1.125 277 Y CB 1.764 40.255 38.460 0.051 0.000 1.194 277 Y HN 0.554 nan 8.280 nan 0.000 0.469 278 L N 3.413 124.692 121.223 0.093 0.000 2.356 278 L HA 0.644 4.982 4.340 -0.002 0.000 0.277 278 L C -0.768 176.071 176.870 -0.053 0.000 0.996 278 L CA -0.218 54.620 54.840 -0.003 0.000 0.822 278 L CB 1.842 43.850 42.059 -0.085 0.000 1.256 278 L HN 0.565 nan 8.230 nan 0.000 0.413 279 T N 3.972 118.477 114.554 -0.082 0.000 2.812 279 T HA 0.825 5.173 4.350 -0.002 0.000 0.282 279 T C -0.172 174.371 174.700 -0.261 0.000 0.990 279 T CA -0.455 61.569 62.100 -0.127 0.000 0.960 279 T CB 1.437 70.263 68.868 -0.070 0.000 0.948 279 T HN 0.871 nan 8.240 nan 0.000 0.438 280 G N 0.801 109.408 108.800 -0.321 0.000 2.563 280 G HA2 0.776 4.735 3.960 -0.002 0.000 0.302 280 G HA3 0.776 4.735 3.960 -0.002 0.000 0.302 280 G C -0.782 174.064 174.900 -0.091 0.000 1.301 280 G CA -0.898 43.962 45.100 -0.400 0.000 0.965 280 G HN 0.934 nan 8.290 nan 0.000 0.480 281 G N -1.125 107.670 108.800 -0.009 0.000 2.718 281 G HA2 0.769 4.728 3.960 -0.002 0.000 0.295 281 G HA3 0.769 4.728 3.960 -0.002 0.000 0.295 281 G C -1.003 173.621 174.900 -0.460 0.000 1.421 281 G CA -0.020 44.850 45.100 -0.382 0.000 0.902 281 G HN 1.606 nan 8.290 nan 0.000 0.501 282 V N -2.228 117.244 119.914 -0.737 0.000 2.914 282 V HA 0.905 5.024 4.120 -0.002 0.000 0.314 282 V C -1.048 174.663 176.094 -0.639 0.000 1.084 282 V CA -1.266 60.799 62.300 -0.391 0.000 0.963 282 V CB 2.262 33.983 31.823 -0.169 0.000 1.025 282 V HN 0.782 nan 8.190 nan 0.000 0.432 283 W N 0.646 121.948 121.300 0.004 0.000 3.127 283 W HA 0.587 5.246 4.660 -0.001 0.000 0.330 283 W C 0.018 176.531 176.519 -0.011 0.000 1.187 283 W CA -0.391 56.947 57.345 -0.011 0.000 1.198 283 W CB 2.531 31.976 29.460 -0.024 0.000 1.408 283 W HN 0.904 nan 8.180 nan 0.000 0.529 284 S N 0.811 116.628 115.700 0.195 0.000 2.593 284 S HA 0.217 4.686 4.470 -0.002 0.000 0.269 284 S C 1.181 175.852 174.600 0.119 0.000 1.334 284 S CA -0.604 57.666 58.200 0.117 0.000 1.015 284 S CB 1.041 64.285 63.200 0.074 0.000 0.912 284 S HN 0.479 nan 8.310 nan 0.000 0.541 285 L N 0.774 122.042 121.223 0.074 0.000 2.151 285 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 285 L C 2.126 179.014 176.870 0.030 0.000 1.084 285 L CA 2.008 56.878 54.840 0.049 0.000 0.764 285 L CB -0.786 41.296 42.059 0.038 0.000 0.891 285 L HN 0.863 nan 8.230 nan 0.000 0.435 286 D N -1.342 119.083 120.400 0.041 0.000 2.349 286 D HA 0.013 4.652 4.640 -0.002 0.000 0.214 286 D C 1.455 177.771 176.300 0.025 0.000 1.063 286 D CA 0.853 54.869 54.000 0.026 0.000 0.847 286 D CB 0.411 41.232 40.800 0.035 0.000 0.933 286 D HN 0.288 nan 8.370 nan 0.000 0.513 287 G N 1.160 110.008 108.800 0.080 0.000 2.155 287 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.257 287 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.257 287 G C 1.190 176.188 174.900 0.165 0.000 0.983 287 G CA 1.083 46.278 45.100 0.159 0.000 0.676 287 G HN 0.548 nan 8.290 nan 0.000 0.528 288 S N 0.319 116.078 115.700 0.099 0.000 2.343 288 S HA -0.003 4.465 4.470 -0.002 0.000 0.219 288 S C 0.847 175.487 174.600 0.067 0.000 1.033 288 S CA 1.434 59.674 58.200 0.066 0.000 1.014 288 S CB -0.171 63.054 63.200 0.042 0.000 0.915 288 S HN 0.892 nan 8.310 nan 0.000 0.435 289 D N 0.816 121.251 120.400 0.058 0.000 2.168 289 D HA 0.602 5.241 4.640 -0.002 0.000 0.246 289 D C -0.751 175.534 176.300 -0.024 0.000 1.050 289 D CA -0.436 53.573 54.000 0.015 0.000 0.857 289 D CB 1.763 42.561 40.800 -0.004 0.000 1.169 289 D HN 0.264 nan 8.370 nan 0.000 0.453 290 S N 1.423 117.059 115.700 -0.107 0.000 2.564 290 S HA 0.673 5.142 4.470 -0.002 0.000 0.274 290 S C -1.426 172.985 174.600 -0.315 0.000 1.124 290 S CA -0.858 57.136 58.200 -0.343 0.000 0.869 290 S CB 1.126 64.101 63.200 -0.376 0.000 1.105 290 S HN 0.459 nan 8.310 nan 0.000 0.472 291 I N 2.756 123.059 120.570 -0.445 0.000 2.468 291 I HA 0.408 4.577 4.170 -0.002 0.000 0.284 291 I C -0.934 174.982 176.117 -0.335 0.000 1.038 291 I CA -0.450 60.676 61.300 -0.290 0.000 1.083 291 I CB 1.950 39.834 38.000 -0.192 0.000 1.223 291 I HN 0.554 nan 8.210 nan 0.000 0.443 292 Q N 5.623 125.288 119.800 -0.225 0.000 2.327 292 Q HA 0.502 4.841 4.340 -0.002 0.000 0.270 292 Q C -1.102 174.843 176.000 -0.092 0.000 1.022 292 Q CA -0.712 54.988 55.803 -0.171 0.000 0.773 292 Q CB 2.733 31.403 28.738 -0.113 0.000 1.251 292 Q HN 0.415 nan 8.270 nan 0.000 0.457 293 E N 1.183 121.338 120.200 -0.075 0.000 2.392 293 E HA 0.585 4.934 4.350 -0.002 0.000 0.269 293 E C -0.956 175.610 176.600 -0.057 0.000 0.924 293 E CA -0.711 55.659 56.400 -0.049 0.000 0.784 293 E CB 2.449 32.134 29.700 -0.026 0.000 1.292 293 E HN 0.359 nan 8.360 nan 0.000 0.447 294 T N 1.541 116.073 114.554 -0.037 0.000 2.928 294 T HA 0.604 4.952 4.350 -0.002 0.000 0.296 294 T C -0.145 174.547 174.700 -0.014 0.000 1.000 294 T CA -0.524 61.561 62.100 -0.025 0.000 0.989 294 T CB 0.750 69.620 68.868 0.002 0.000 1.005 294 T HN 0.225 nan 8.240 nan 0.000 0.442 295 M N 2.713 122.298 119.600 -0.026 0.000 2.690 295 M HA 0.580 5.059 4.480 -0.002 0.000 0.302 295 M C -0.800 175.457 176.300 -0.072 0.000 1.234 295 M CA -1.031 54.246 55.300 -0.039 0.000 0.853 295 M CB 2.595 35.173 32.600 -0.037 0.000 1.748 295 M HN 0.600 nan 8.290 nan 0.000 0.469 296 Q N 0.584 120.306 119.800 -0.129 0.000 2.456 296 Q HA 0.922 5.261 4.340 -0.002 0.000 0.283 296 Q C -1.883 173.999 176.000 -0.196 0.000 1.084 296 Q CA -1.259 54.391 55.803 -0.254 0.000 0.801 296 Q CB 2.602 31.012 28.738 -0.548 0.000 1.434 296 Q HN 0.762 nan 8.270 nan 0.000 0.419 297 A N 0.802 123.501 122.820 -0.201 0.000 2.393 297 A HA 0.549 4.868 4.320 -0.002 0.000 0.306 297 A C -0.569 176.944 177.584 -0.119 0.000 1.050 297 A CA -0.630 51.333 52.037 -0.124 0.000 0.724 297 A CB 2.032 20.985 19.000 -0.079 0.000 1.248 297 A HN 0.676 nan 8.150 nan 0.000 0.424 298 T N 3.391 117.901 114.554 -0.074 0.000 2.848 298 T HA 0.422 4.770 4.350 -0.002 0.000 0.283 298 T C -0.386 174.323 174.700 0.015 0.000 0.919 298 T CA 0.115 62.195 62.100 -0.033 0.000 1.071 298 T CB -1.173 67.686 68.868 -0.014 0.000 0.912 298 T HN 0.347 nan 8.240 nan 0.000 0.570 299 I N 7.355 127.929 120.570 0.007 0.000 2.466 299 I HA 0.214 4.383 4.170 -0.002 0.000 0.279 299 I C 0.536 176.650 176.117 -0.004 0.000 1.033 299 I CA -1.285 60.011 61.300 -0.006 0.000 1.123 299 I CB 0.562 38.526 38.000 -0.060 0.000 1.237 299 I HN 0.724 nan 8.210 nan 0.000 0.460 300 H N 4.841 123.902 119.070 -0.015 0.000 3.026 300 H HA 0.154 4.709 4.556 -0.002 0.000 0.289 300 H C 0.024 175.345 175.328 -0.012 0.000 1.022 300 H CA -0.440 55.603 56.048 -0.009 0.000 1.477 300 H CB 0.918 30.675 29.762 -0.009 0.000 1.510 300 H HN 0.346 nan 8.280 nan 0.000 0.535 301 V N 6.403 126.297 119.914 -0.034 0.000 2.509 301 V HA 0.018 4.137 4.120 -0.002 0.000 0.297 301 V C -1.575 174.482 176.094 -0.062 0.000 1.014 301 V CA -0.978 61.278 62.300 -0.073 0.000 1.127 301 V CB -0.340 31.470 31.823 -0.023 0.000 0.925 301 V HN 0.780 nan 8.190 nan 0.000 0.480 305 H N -0.339 118.746 119.070 0.024 0.000 2.869 305 H HA 0.494 5.049 4.556 -0.002 0.000 0.342 305 H C -0.509 174.833 175.328 0.023 0.000 1.250 305 H CA -0.453 55.610 56.048 0.025 0.000 1.217 305 H CB 1.027 30.810 29.762 0.034 0.000 1.917 305 H HN 0.644 nan 8.280 nan 0.000 0.586 312 D N 1.649 122.057 120.400 0.013 0.000 2.362 312 D HA 0.453 5.092 4.640 -0.002 0.000 0.242 312 D C -2.017 174.292 176.300 0.015 0.000 1.132 312 D CA -0.956 53.051 54.000 0.012 0.000 0.907 312 D CB -0.031 40.775 40.800 0.010 0.000 1.195 312 D HN 0.009 nan 8.370 nan 0.000 0.429 313 P HA 0.087 nan 4.420 nan 0.000 0.271 313 P C -0.332 176.980 177.300 0.021 0.000 1.244 313 P CA -0.508 62.602 63.100 0.017 0.000 0.793 313 P CB 0.255 31.963 31.700 0.015 0.000 0.984 314 Q N 0.110 119.926 119.800 0.027 0.000 2.417 314 Q HA 0.352 4.691 4.340 -0.002 0.000 0.241 314 Q C -0.802 175.215 176.000 0.028 0.000 1.008 314 Q CA -0.389 55.434 55.803 0.033 0.000 0.901 314 Q CB 0.211 28.977 28.738 0.046 0.000 1.259 314 Q HN 0.305 nan 8.270 nan 0.000 0.489 315 L N 1.484 122.723 121.223 0.027 0.000 2.322 315 L HA 0.271 4.610 4.340 -0.002 0.000 0.281 315 L C 0.226 177.117 176.870 0.035 0.000 1.014 315 L CA -1.375 53.481 54.840 0.026 0.000 0.815 315 L CB 1.938 44.005 42.059 0.014 0.000 1.247 315 L HN 0.812 nan 8.230 nan 0.000 0.421 316 V N 0.643 120.580 119.914 0.038 0.000 4.842 316 V HA -0.277 3.841 4.120 -0.002 0.000 0.241 316 V C 0.946 177.066 176.094 0.045 0.000 0.638 316 V CA 0.931 63.257 62.300 0.043 0.000 0.729 316 V CB -2.512 29.341 31.823 0.050 0.000 0.619 316 V HN 1.386 nan 8.190 nan 0.000 0.925 317 G N -0.341 108.487 108.800 0.046 0.000 2.137 317 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 317 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 317 G C -0.155 174.785 174.900 0.066 0.000 1.002 317 G CA 0.146 45.279 45.100 0.054 0.000 0.702 317 G HN 1.380 nan 8.290 nan 0.000 0.515 318 I N 1.184 121.793 120.570 0.065 0.000 2.447 318 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 318 I C 0.007 176.172 176.117 0.080 0.000 1.023 318 I CA -0.694 60.657 61.300 0.085 0.000 1.083 318 I CB 2.170 40.217 38.000 0.078 0.000 1.245 318 I HN 0.001 nan 8.210 nan 0.000 0.434 319 T N 5.405 120.029 114.554 0.117 0.000 2.767 319 T HA 0.606 4.955 4.350 -0.002 0.000 0.288 319 T C 0.155 174.956 174.700 0.169 0.000 0.963 319 T CA -0.446 61.722 62.100 0.113 0.000 1.019 319 T CB 1.243 70.178 68.868 0.112 0.000 0.923 319 T HN 0.703 nan 8.240 nan 0.000 0.468 320 A N 3.507 126.360 122.820 0.056 0.000 3.474 320 A HA 0.303 4.622 4.320 -0.002 0.000 0.251 320 A C 1.148 178.722 177.584 -0.018 0.000 1.062 320 A CA -0.600 51.408 52.037 -0.048 0.000 0.945 320 A CB 0.233 18.966 19.000 -0.445 0.000 1.296 320 A HN 0.802 nan 8.150 nan 0.000 0.592 321 R N 0.845 121.377 120.500 0.053 0.000 2.316 321 R HA -0.078 4.261 4.340 -0.002 0.000 0.202 321 R C 1.173 177.509 176.300 0.061 0.000 1.029 321 R CA 1.122 57.249 56.100 0.044 0.000 1.018 321 R CB 0.044 30.375 30.300 0.051 0.000 0.888 321 R HN 0.738 nan 8.270 nan 0.000 0.471 322 N N 1.403 120.162 118.700 0.099 0.000 2.336 322 N HA -0.023 4.716 4.740 -0.002 0.000 0.189 322 N C 0.432 176.018 175.510 0.127 0.000 1.113 322 N CA 0.103 53.248 53.050 0.158 0.000 0.858 322 N CB 0.045 38.682 38.487 0.250 0.000 0.970 322 N HN 0.251 nan 8.380 nan 0.000 0.471 323 I N -3.166 117.409 120.570 0.008 0.000 2.647 323 I HA 0.618 4.787 4.170 -0.002 0.000 0.295 323 I C -3.021 173.056 176.117 -0.067 0.000 1.078 323 I CA -2.587 58.668 61.300 -0.076 0.000 1.048 323 I CB 2.168 40.075 38.000 -0.155 0.000 1.239 323 I HN -0.325 nan 8.210 nan 0.000 0.421 324 P HA 0.055 nan 4.420 nan 0.000 0.263 324 P C -0.081 177.184 177.300 -0.058 0.000 1.168 324 P CA 0.178 63.250 63.100 -0.046 0.000 0.759 324 P CB 0.436 32.106 31.700 -0.049 0.000 0.782 325 R N 2.763 123.242 120.500 -0.034 0.000 2.210 325 R HA 0.005 4.344 4.340 -0.002 0.000 0.203 325 R C 2.239 178.519 176.300 -0.033 0.000 1.010 325 R CA 1.099 57.179 56.100 -0.034 0.000 1.008 325 R CB -0.649 29.642 30.300 -0.016 0.000 0.923 325 R HN 0.671 nan 8.270 nan 0.000 0.469 326 G N 1.817 110.601 108.800 -0.026 0.000 2.514 326 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 326 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 326 G C -0.990 173.882 174.900 -0.047 0.000 1.198 326 G CA 0.576 45.666 45.100 -0.017 0.000 0.780 326 G HN 0.333 nan 8.290 nan 0.000 0.565 327 P HA -0.035 nan 4.420 nan 0.000 0.216 327 P C 1.959 179.207 177.300 -0.087 0.000 1.153 327 P CA 1.213 64.231 63.100 -0.136 0.000 0.848 327 P CB -0.053 31.511 31.700 -0.226 0.000 0.787 328 Q N -0.956 118.797 119.800 -0.078 0.000 2.030 328 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 328 Q C 2.010 177.989 176.000 -0.034 0.000 0.986 328 Q CA 1.252 57.021 55.803 -0.057 0.000 0.843 328 Q CB -0.871 27.832 28.738 -0.060 0.000 0.904 328 Q HN 0.125 nan 8.270 nan 0.000 0.420 329 L N 0.430 121.636 121.223 -0.028 0.000 2.012 329 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 329 L C 2.306 179.167 176.870 -0.016 0.000 1.073 329 L CA 2.122 56.953 54.840 -0.015 0.000 0.748 329 L CB -1.258 40.795 42.059 -0.011 0.000 0.891 329 L HN 0.209 nan 8.230 nan 0.000 0.431 330 A N -1.139 121.666 122.820 -0.024 0.000 1.933 330 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 330 A C 2.431 180.000 177.584 -0.025 0.000 1.175 330 A CA 1.676 53.699 52.037 -0.024 0.000 0.628 330 A CB -0.767 18.216 19.000 -0.028 0.000 0.814 330 A HN 0.411 nan 8.150 nan 0.000 0.444 331 A N -1.065 121.739 122.820 -0.027 0.000 1.968 331 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 331 A C 2.142 179.726 177.584 0.001 0.000 1.169 331 A CA 1.530 53.556 52.037 -0.018 0.000 0.638 331 A CB -0.447 18.540 19.000 -0.021 0.000 0.812 331 A HN 0.645 nan 8.150 nan 0.000 0.446 332 Q N -0.081 119.721 119.800 0.003 0.000 2.046 332 Q HA -0.211 4.128 4.340 -0.002 0.000 0.200 332 Q C 1.620 177.628 176.000 0.013 0.000 0.975 332 Q CA 1.678 57.492 55.803 0.018 0.000 0.836 332 Q CB -0.176 28.572 28.738 0.016 0.000 0.896 332 Q HN 0.624 nan 8.270 nan 0.000 0.428 333 N N 0.771 119.469 118.700 -0.002 0.000 2.192 333 N HA -0.186 4.552 4.740 -0.002 0.000 0.188 333 N C 1.697 177.198 175.510 -0.015 0.000 1.013 333 N CA 0.816 53.857 53.050 -0.014 0.000 0.863 333 N CB -0.337 38.139 38.487 -0.018 0.000 0.990 333 N HN 0.290 nan 8.380 nan 0.000 0.430 334 L N 0.313 121.532 121.223 -0.007 0.000 1.994 334 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 334 L C 2.194 179.083 176.870 0.032 0.000 1.071 334 L CA 1.561 56.398 54.840 -0.005 0.000 0.745 334 L CB -0.901 41.148 42.059 -0.017 0.000 0.892 334 L HN 0.212 nan 8.230 nan 0.000 0.431 335 G N 0.443 109.284 108.800 0.068 0.000 2.491 335 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 335 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 335 G C 1.445 176.424 174.900 0.133 0.000 1.180 335 G CA 0.974 46.179 45.100 0.175 0.000 0.774 335 G HN 0.280 nan 8.290 nan 0.000 0.562 336 I N 1.350 121.919 120.570 -0.002 0.000 2.127 336 I HA -0.156 4.013 4.170 -0.002 0.000 0.241 336 I C 2.977 178.985 176.117 -0.182 0.000 1.075 336 I CA 1.512 62.700 61.300 -0.188 0.000 1.334 336 I CB -1.457 36.435 38.000 -0.181 0.000 1.040 336 I HN 0.126 nan 8.210 nan 0.000 0.405 337 S N 1.196 116.850 115.700 -0.078 0.000 2.359 337 S HA -0.217 4.252 4.470 -0.002 0.000 0.222 337 S C 2.034 176.631 174.600 -0.006 0.000 1.038 337 S CA 1.618 59.788 58.200 -0.050 0.000 1.051 337 S CB -0.687 62.496 63.200 -0.030 0.000 0.944 337 S HN 0.348 nan 8.310 nan 0.000 0.433 338 L N 1.687 122.951 121.223 0.067 0.000 2.046 338 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 338 L C 2.384 179.397 176.870 0.239 0.000 1.077 338 L CA 1.895 56.827 54.840 0.153 0.000 0.747 338 L CB -1.013 41.139 42.059 0.156 0.000 0.896 338 L HN 0.272 nan 8.230 nan 0.000 0.432 339 A N -0.532 122.415 122.820 0.211 0.000 1.908 339 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 339 A C 2.095 179.659 177.584 -0.034 0.000 1.181 339 A CA 1.984 53.995 52.037 -0.043 0.000 0.627 339 A CB -0.767 18.138 19.000 -0.158 0.000 0.818 339 A HN 0.599 nan 8.150 nan 0.000 0.445 340 N N -0.397 118.254 118.700 -0.082 0.000 2.188 340 N HA -0.103 4.636 4.740 -0.002 0.000 0.184 340 N C 1.546 177.050 175.510 -0.011 0.000 1.018 340 N CA 1.309 54.329 53.050 -0.050 0.000 0.858 340 N CB -0.497 37.930 38.487 -0.100 0.000 0.989 340 N HN 0.421 nan 8.380 nan 0.000 0.426 341 L N 0.472 121.696 121.223 0.001 0.000 2.131 341 L HA -0.008 4.330 4.340 -0.002 0.000 0.210 341 L C 1.680 178.555 176.870 0.009 0.000 1.092 341 L CA 1.238 56.082 54.840 0.007 0.000 0.759 341 L CB -0.484 41.584 42.059 0.014 0.000 0.903 341 L HN 0.003 nan 8.230 nan 0.000 0.435 342 L N -1.274 119.965 121.223 0.027 0.000 2.131 342 L HA -0.071 4.267 4.340 -0.002 0.000 0.206 342 L C 2.309 179.166 176.870 -0.021 0.000 1.087 342 L CA 1.364 56.207 54.840 0.006 0.000 0.767 342 L CB -0.630 41.449 42.059 0.034 0.000 0.917 342 L HN 0.193 nan 8.230 nan 0.000 0.441 343 L N -1.604 119.610 121.223 -0.016 0.000 2.083 343 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 343 L C 2.605 179.467 176.870 -0.013 0.000 1.083 343 L CA 1.244 56.075 54.840 -0.015 0.000 0.752 343 L CB -0.581 41.483 42.059 0.009 0.000 0.899 343 L HN 0.257 nan 8.230 nan 0.000 0.433 344 S N -0.113 115.582 115.700 -0.009 0.000 2.469 344 S HA -0.138 4.331 4.470 -0.002 0.000 0.238 344 S C 1.408 175.998 174.600 -0.016 0.000 0.998 344 S CA 1.195 59.389 58.200 -0.010 0.000 0.957 344 S CB -0.074 63.121 63.200 -0.009 0.000 0.764 344 S HN 0.389 nan 8.310 nan 0.000 0.514 345 K N -0.006 120.381 120.400 -0.023 0.000 2.593 345 K HA 0.345 4.664 4.320 -0.002 0.000 0.208 345 K C 0.729 177.308 176.600 -0.036 0.000 1.051 345 K CA 0.304 56.573 56.287 -0.030 0.000 1.111 345 K CB 0.552 33.030 32.500 -0.036 0.000 0.849 345 K HN 0.287 nan 8.250 nan 0.000 0.479 346 G N 1.187 109.968 108.800 -0.031 0.000 2.137 346 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.237 346 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.237 346 G C 0.939 175.814 174.900 -0.041 0.000 1.002 346 G CA 0.242 45.323 45.100 -0.032 0.000 0.702 346 G HN 0.395 nan 8.290 nan 0.000 0.515 347 A N 0.156 122.947 122.820 -0.049 0.000 1.908 347 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 347 A C 2.165 179.718 177.584 -0.052 0.000 1.181 347 A CA 2.542 54.542 52.037 -0.062 0.000 0.627 347 A CB -0.406 18.551 19.000 -0.071 0.000 0.818 347 A HN 0.762 nan 8.150 nan 0.000 0.445 348 K N -0.314 120.059 120.400 -0.045 0.000 2.063 348 K HA -0.267 4.052 4.320 -0.002 0.000 0.208 348 K C 2.029 178.611 176.600 -0.030 0.000 1.048 348 K CA 1.838 58.101 56.287 -0.040 0.000 0.928 348 K CB -0.262 32.216 32.500 -0.037 0.000 0.713 348 K HN 0.477 nan 8.250 nan 0.000 0.442 349 N N 1.183 119.867 118.700 -0.027 0.000 2.025 349 N HA -0.169 4.570 4.740 -0.002 0.000 0.194 349 N C 1.701 177.201 175.510 -0.016 0.000 1.044 349 N CA 2.002 55.040 53.050 -0.020 0.000 0.851 349 N CB -0.277 38.199 38.487 -0.018 0.000 1.036 349 N HN 0.267 nan 8.380 nan 0.000 0.422 350 I N 0.283 120.840 120.570 -0.022 0.000 2.236 350 I HA -0.293 3.875 4.170 -0.002 0.000 0.249 350 I C 2.042 178.157 176.117 -0.003 0.000 1.102 350 I CA 0.965 62.255 61.300 -0.015 0.000 1.365 350 I CB -0.313 37.667 38.000 -0.034 0.000 1.051 350 I HN 0.232 nan 8.210 nan 0.000 0.420 351 L N -0.054 121.162 121.223 -0.012 0.000 2.179 351 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 351 L C 2.068 178.936 176.870 -0.002 0.000 1.096 351 L CA 0.936 55.773 54.840 -0.004 0.000 0.779 351 L CB -0.527 41.520 42.059 -0.019 0.000 0.922 351 L HN 0.243 nan 8.230 nan 0.000 0.443 352 D N -0.314 120.081 120.400 -0.008 0.000 2.149 352 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 352 D C 2.313 178.614 176.300 0.001 0.000 0.972 352 D CA 0.947 54.944 54.000 -0.006 0.000 0.835 352 D CB -0.031 40.763 40.800 -0.010 0.000 0.966 352 D HN 0.092 nan 8.370 nan 0.000 0.476 353 V N 1.647 121.563 119.914 0.003 0.000 2.307 353 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 353 V C 2.596 178.700 176.094 0.015 0.000 1.045 353 V CA 1.662 63.968 62.300 0.008 0.000 1.024 353 V CB -0.781 31.047 31.823 0.009 0.000 0.651 353 V HN 0.168 nan 8.190 nan 0.000 0.449 354 A N -0.058 122.774 122.820 0.020 0.000 1.948 354 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 354 A C 1.905 179.503 177.584 0.024 0.000 1.177 354 A CA 1.347 53.402 52.037 0.029 0.000 0.636 354 A CB -0.577 18.447 19.000 0.040 0.000 0.815 354 A HN 0.488 nan 8.150 nan 0.000 0.449 355 R N 0.538 121.048 120.500 0.017 0.000 2.824 355 R HA 0.159 4.498 4.340 -0.002 0.000 0.240 355 R C -0.256 176.052 176.300 0.013 0.000 1.548 355 R CA -0.015 56.093 56.100 0.014 0.000 1.119 355 R CB -0.702 29.603 30.300 0.008 0.000 1.189 355 R HN 0.561 nan 8.270 nan 0.000 0.596 356 Q N 0.000 119.810 119.800 0.016 0.000 2.315 356 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 356 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 356 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 356 Q HN 0.000 nan 8.270 nan 0.000 0.481