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 3d67_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSGQVLAAL PRTSRQVQVL QNLTTTYEIV LWQPVTADLI VKKKQVHFFV DATA SEQUENCE NASDVDNVKA HLNVSGIPCS VLLADVEDLI QQQISNDTVS PRASASYYEQ DATA SEQUENCE YHSLNEIYSW IEFITERHPD MLTKIHIGSS FEKYPLYVLK VSGKEQTAKN DATA SEQUENCE AIWIDcGIHA REWISPAFcL WFIGHITQFY GIIGQYTNLL RLVDFYVMPV DATA SEQUENCE VNVDGYDYSW KKNRMWRKNR SFYANNHcIG TDLNRNFASK HWcEEGASSS DATA SEQUENCE ScSETYcGLY PESEPEVKAV ASFLRRNINQ IKAYISMHSY SQHIVFPYSY DATA SEQUENCE TRSKSKDHEE LSLVASEAVR AIEKTSKNTR YTHGHGSETL YLAPGGGDDW DATA SEQUENCE IYDLGIKYSF TIELRDTGTY GFLLPERYIK PTCREAFAAV SKIAWHVIRN DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.056 19.000 0.094 0.000 0.831 2 Q N -0.361 119.461 119.800 0.038 0.000 2.353 2 Q HA 0.330 4.669 4.340 -0.002 0.000 0.240 2 Q C -0.009 176.006 176.000 0.026 0.000 0.868 2 Q CA 0.777 56.574 55.803 -0.010 0.000 0.944 2 Q CB 0.857 29.591 28.738 -0.007 0.000 1.104 2 Q HN 0.874 nan 8.270 nan 0.000 0.531 3 S N -1.964 113.814 115.700 0.130 0.000 2.547 3 S HA 0.829 5.298 4.470 -0.002 0.000 0.270 3 S C -0.285 174.467 174.600 0.253 0.000 1.150 3 S CA -0.184 58.103 58.200 0.145 0.000 0.850 3 S CB 2.050 65.290 63.200 0.066 0.000 1.118 3 S HN 0.266 nan 8.310 nan 0.000 0.461 4 G N 1.300 110.226 108.800 0.211 0.000 2.441 4 G HA2 0.392 4.351 3.960 -0.002 0.000 0.222 4 G HA3 0.392 4.351 3.960 -0.002 0.000 0.222 4 G C -2.146 172.793 174.900 0.064 0.000 1.254 4 G CA -0.610 44.538 45.100 0.080 0.000 0.959 4 G HN 0.866 nan 8.290 nan 0.000 0.474 5 Q N -1.550 118.203 119.800 -0.080 0.000 2.587 5 Q HA 0.703 5.042 4.340 -0.002 0.000 0.293 5 Q C -1.476 174.424 176.000 -0.166 0.000 1.083 5 Q CA -1.002 54.737 55.803 -0.106 0.000 0.792 5 Q CB 3.217 31.850 28.738 -0.176 0.000 1.484 5 Q HN 0.492 nan 8.270 nan 0.000 0.446 6 V N 2.258 122.001 119.914 -0.284 0.000 2.462 6 V HA 0.378 4.497 4.120 -0.002 0.000 0.288 6 V C -0.464 175.261 176.094 -0.616 0.000 1.020 6 V CA -0.434 61.557 62.300 -0.516 0.000 0.857 6 V CB 1.033 32.470 31.823 -0.643 0.000 1.013 6 V HN 0.554 nan 8.190 nan 0.000 0.431 7 L N 2.882 123.585 121.223 -0.866 0.000 2.492 7 L HA 0.988 5.327 4.340 -0.002 0.000 0.263 7 L C 0.287 176.769 176.870 -0.646 0.000 1.062 7 L CA -0.920 53.466 54.840 -0.758 0.000 0.817 7 L CB 1.562 43.146 42.059 -0.792 0.000 1.441 7 L HN 0.654 nan 8.230 nan 0.000 0.493 8 A N 0.383 123.018 122.820 -0.309 0.000 2.611 8 A HA 0.705 5.024 4.320 -0.002 0.000 0.282 8 A C -0.698 176.945 177.584 0.098 0.000 1.114 8 A CA -0.320 51.717 52.037 -0.001 0.000 0.800 8 A CB 1.001 19.995 19.000 -0.010 0.000 1.325 8 A HN 0.698 nan 8.150 nan 0.000 0.411 9 A N 1.590 124.546 122.820 0.228 0.000 2.282 9 A HA 0.847 5.166 4.320 -0.002 0.000 0.319 9 A C -0.490 177.163 177.584 0.116 0.000 1.121 9 A CA -0.472 51.667 52.037 0.170 0.000 0.836 9 A CB 0.976 20.101 19.000 0.208 0.000 1.146 9 A HN 1.715 nan 8.150 nan 0.000 0.494 10 L N 2.773 124.039 121.223 0.072 0.000 2.490 10 L HA 0.384 4.723 4.340 -0.002 0.000 0.256 10 L C -2.456 174.432 176.870 0.031 0.000 1.089 10 L CA -1.844 53.024 54.840 0.047 0.000 0.916 10 L CB 1.913 43.996 42.059 0.039 0.000 1.188 10 L HN 0.476 nan 8.230 nan 0.000 0.476 11 P HA 0.201 nan 4.420 nan 0.000 0.271 11 P C -0.455 176.850 177.300 0.008 0.000 1.218 11 P CA -0.139 62.970 63.100 0.014 0.000 0.780 11 P CB 1.403 33.106 31.700 0.006 0.000 0.901 12 R N 0.224 120.728 120.500 0.005 0.000 2.225 12 R HA 0.126 4.465 4.340 -0.002 0.000 0.194 12 R C 0.862 177.162 176.300 -0.000 0.000 0.949 12 R CA 0.648 56.750 56.100 0.003 0.000 1.088 12 R CB -0.023 30.279 30.300 0.003 0.000 1.106 12 R HN 0.590 nan 8.270 nan 0.000 0.566 13 T N -1.890 112.663 114.554 -0.002 0.000 2.948 13 T HA 0.253 4.602 4.350 -0.002 0.000 0.285 13 T C 1.162 175.858 174.700 -0.006 0.000 1.019 13 T CA -0.663 61.434 62.100 -0.004 0.000 1.013 13 T CB 1.924 70.789 68.868 -0.005 0.000 1.117 13 T HN -0.060 nan 8.240 nan 0.000 0.533 14 S N 0.569 116.264 115.700 -0.008 0.000 2.381 14 S HA -0.275 4.194 4.470 -0.002 0.000 0.230 14 S C 1.972 176.565 174.600 -0.011 0.000 1.052 14 S CA 1.670 59.863 58.200 -0.011 0.000 1.068 14 S CB -0.651 62.543 63.200 -0.011 0.000 0.918 14 S HN 0.792 nan 8.310 nan 0.000 0.448 15 R N 1.117 121.612 120.500 -0.009 0.000 2.081 15 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 15 R C 2.564 178.860 176.300 -0.005 0.000 1.131 15 R CA 1.499 57.594 56.100 -0.008 0.000 0.960 15 R CB -0.215 30.081 30.300 -0.007 0.000 0.856 15 R HN 0.537 nan 8.270 nan 0.000 0.436 16 Q N -0.408 119.389 119.800 -0.004 0.000 2.119 16 Q HA -0.114 4.225 4.340 -0.002 0.000 0.201 16 Q C 2.207 178.203 176.000 -0.006 0.000 0.972 16 Q CA 1.370 57.173 55.803 0.000 0.000 0.847 16 Q CB 0.027 28.767 28.738 0.003 0.000 0.903 16 Q HN 0.218 nan 8.270 nan 0.000 0.433 17 V N 1.366 121.273 119.914 -0.012 0.000 2.231 17 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 17 V C 2.413 178.488 176.094 -0.032 0.000 1.054 17 V CA 2.142 64.428 62.300 -0.023 0.000 1.015 17 V CB -0.558 31.252 31.823 -0.022 0.000 0.638 17 V HN 0.439 nan 8.190 nan 0.000 0.444 18 Q N -0.880 118.904 119.800 -0.027 0.000 2.152 18 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 18 Q C 2.227 178.209 176.000 -0.029 0.000 0.985 18 Q CA 2.127 57.912 55.803 -0.030 0.000 0.863 18 Q CB -0.155 28.569 28.738 -0.023 0.000 0.904 18 Q HN 0.558 nan 8.270 nan 0.000 0.422 19 V N 0.812 120.720 119.914 -0.011 0.000 2.407 19 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 19 V C 2.226 178.309 176.094 -0.018 0.000 1.055 19 V CA 1.430 63.740 62.300 0.016 0.000 1.049 19 V CB -0.380 31.473 31.823 0.049 0.000 0.662 19 V HN 0.357 nan 8.190 nan 0.000 0.455 20 L N -0.908 120.283 121.223 -0.053 0.000 2.007 20 L HA -0.210 4.129 4.340 -0.002 0.000 0.205 20 L C 2.679 179.457 176.870 -0.154 0.000 1.073 20 L CA 1.657 56.420 54.840 -0.128 0.000 0.744 20 L CB -0.691 41.287 42.059 -0.136 0.000 0.898 20 L HN 0.296 nan 8.230 nan 0.000 0.435 21 Q N -0.005 119.725 119.800 -0.116 0.000 2.142 21 Q HA -0.299 4.040 4.340 -0.002 0.000 0.213 21 Q C 1.956 177.886 176.000 -0.116 0.000 1.004 21 Q CA 2.293 58.030 55.803 -0.111 0.000 0.883 21 Q CB -0.381 28.308 28.738 -0.083 0.000 0.939 21 Q HN 0.455 nan 8.270 nan 0.000 0.413 22 N N 0.035 118.673 118.700 -0.102 0.000 2.166 22 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 22 N C 1.470 176.884 175.510 -0.160 0.000 1.019 22 N CA 0.755 53.738 53.050 -0.112 0.000 0.856 22 N CB -0.207 38.233 38.487 -0.080 0.000 0.993 22 N HN 0.076 nan 8.380 nan 0.000 0.426 23 L N 0.510 121.633 121.223 -0.166 0.000 2.127 23 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 23 L C 2.244 179.036 176.870 -0.129 0.000 1.089 23 L CA 1.565 56.308 54.840 -0.161 0.000 0.757 23 L CB -1.149 40.828 42.059 -0.137 0.000 0.899 23 L HN 0.383 nan 8.230 nan 0.000 0.434 24 T N -5.639 108.821 114.554 -0.158 0.000 3.113 24 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 24 T C 1.447 176.090 174.700 -0.095 0.000 1.143 24 T CA 1.297 63.325 62.100 -0.120 0.000 1.090 24 T CB -0.402 68.388 68.868 -0.130 0.000 0.922 24 T HN 0.384 nan 8.240 nan 0.000 0.521 25 T N -0.029 114.450 114.554 -0.125 0.000 3.042 25 T HA 0.081 4.430 4.350 -0.002 0.000 0.245 25 T C 2.086 176.684 174.700 -0.171 0.000 1.029 25 T CA 0.675 62.700 62.100 -0.125 0.000 1.120 25 T CB -0.556 68.240 68.868 -0.121 0.000 0.917 25 T HN 0.310 nan 8.240 nan 0.000 0.467 26 T N 1.171 115.565 114.554 -0.266 0.000 2.643 26 T HA 0.038 4.387 4.350 -0.002 0.000 0.264 26 T C 0.158 174.584 174.700 -0.456 0.000 1.045 26 T CA 1.242 63.061 62.100 -0.468 0.000 1.155 26 T CB -0.284 68.082 68.868 -0.837 0.000 0.863 26 T HN 0.323 nan 8.240 nan 0.000 0.420 27 Y N 0.885 121.111 120.300 -0.123 0.000 2.534 27 Y HA 0.404 4.953 4.550 -0.002 0.000 0.329 27 Y C 0.472 176.329 175.900 -0.071 0.000 1.154 27 Y CA -1.616 56.425 58.100 -0.099 0.000 1.192 27 Y CB 0.561 38.950 38.460 -0.118 0.000 1.275 27 Y HN 0.035 nan 8.280 nan 0.000 0.491 28 E N 2.081 122.367 120.200 0.144 0.000 1.795 28 E HA 0.237 4.586 4.350 -0.002 0.000 0.261 28 E C -0.997 175.627 176.600 0.039 0.000 1.238 28 E CA 0.245 56.690 56.400 0.075 0.000 1.001 28 E CB -0.286 29.448 29.700 0.057 0.000 1.065 28 E HN 0.342 nan 8.360 nan 0.000 0.418 29 I N 1.839 122.450 120.570 0.070 0.000 2.689 29 I HA 0.323 4.492 4.170 -0.002 0.000 0.299 29 I C -0.643 175.578 176.117 0.173 0.000 1.059 29 I CA -1.179 60.176 61.300 0.092 0.000 1.055 29 I CB 2.277 40.300 38.000 0.038 0.000 1.243 29 I HN 0.052 nan 8.210 nan 0.000 0.425 30 V N 6.410 126.509 119.914 0.308 0.000 2.357 30 V HA 0.317 4.436 4.120 -0.002 0.000 0.281 30 V C 0.102 176.474 176.094 0.463 0.000 1.015 30 V CA -0.585 61.939 62.300 0.373 0.000 0.827 30 V CB 1.441 33.559 31.823 0.492 0.000 1.018 30 V HN 0.491 nan 8.190 nan 0.000 0.432 31 L N 3.744 125.169 121.223 0.335 0.000 2.543 31 L HA -0.018 4.321 4.340 -0.002 0.000 0.285 31 L C 0.614 177.858 176.870 0.622 0.000 1.236 31 L CA 0.820 55.885 54.840 0.375 0.000 0.871 31 L CB 0.456 42.627 42.059 0.186 0.000 1.121 31 L HN 0.683 nan 8.230 nan 0.000 0.501 32 W N 0.388 121.876 121.300 0.312 0.000 3.203 32 W HA 0.184 4.843 4.660 -0.001 0.000 0.255 32 W C 0.994 177.587 176.519 0.123 0.000 0.959 32 W CA -0.137 57.408 57.345 0.333 0.000 2.066 32 W CB -0.278 29.427 29.460 0.408 0.000 1.143 32 W HN 0.390 nan 8.180 nan 0.000 0.595 33 Q N 0.755 120.766 119.800 0.352 0.000 2.256 33 Q HA 0.242 4.581 4.340 -0.002 0.000 0.232 33 Q C -2.103 173.934 176.000 0.063 0.000 0.965 33 Q CA -1.650 54.192 55.803 0.064 0.000 0.908 33 Q CB 0.605 29.240 28.738 -0.173 0.000 1.209 33 Q HN -0.362 nan 8.270 nan 0.000 0.489 34 P HA -0.290 nan 4.420 nan 0.000 0.270 34 P C 0.002 177.289 177.300 -0.022 0.000 1.144 34 P CA 0.441 63.527 63.100 -0.023 0.000 0.768 34 P CB 0.230 31.897 31.700 -0.055 0.000 0.699 35 V N 1.640 121.481 119.914 -0.123 0.000 2.270 35 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 35 V C 1.457 177.502 176.094 -0.082 0.000 1.043 35 V CA 2.698 64.946 62.300 -0.087 0.000 1.014 35 V CB -1.069 30.653 31.823 -0.169 0.000 0.645 35 V HN 0.766 nan 8.190 nan 0.000 0.447 36 T N -2.267 112.195 114.554 -0.154 0.000 2.948 36 T HA 0.689 5.038 4.350 -0.002 0.000 0.285 36 T C 0.973 175.608 174.700 -0.109 0.000 1.019 36 T CA -0.062 61.968 62.100 -0.116 0.000 1.013 36 T CB 1.849 70.636 68.868 -0.135 0.000 1.117 36 T HN 0.183 nan 8.240 nan 0.000 0.533 37 A N 0.979 123.745 122.820 -0.091 0.000 1.969 37 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 37 A C 1.925 179.454 177.584 -0.092 0.000 1.169 37 A CA 1.468 53.451 52.037 -0.090 0.000 0.635 37 A CB -0.917 18.029 19.000 -0.090 0.000 0.810 37 A HN 0.954 nan 8.150 nan 0.000 0.445 38 D N -0.019 120.322 120.400 -0.098 0.000 2.378 38 D HA -0.077 4.562 4.640 -0.002 0.000 0.222 38 D C 1.162 177.402 176.300 -0.099 0.000 0.980 38 D CA 0.515 54.460 54.000 -0.091 0.000 0.907 38 D CB -0.380 40.366 40.800 -0.089 0.000 0.899 38 D HN 0.460 nan 8.370 nan 0.000 0.527 39 L N 0.257 121.405 121.223 -0.125 0.000 2.685 39 L HA 0.277 4.616 4.340 -0.002 0.000 0.233 39 L C 0.463 177.286 176.870 -0.079 0.000 1.173 39 L CA -0.233 54.527 54.840 -0.134 0.000 0.961 39 L CB 0.140 42.045 42.059 -0.255 0.000 1.217 39 L HN -0.135 nan 8.230 nan 0.000 0.478 40 I N 1.244 121.775 120.570 -0.065 0.000 2.322 40 I HA 0.113 4.282 4.170 -0.002 0.000 0.292 40 I C 0.168 176.266 176.117 -0.033 0.000 1.060 40 I CA -0.479 60.795 61.300 -0.045 0.000 1.309 40 I CB 0.770 38.741 38.000 -0.049 0.000 1.415 40 I HN -0.147 nan 8.210 nan 0.000 0.492 41 V N 3.111 123.013 119.914 -0.020 0.000 2.716 41 V HA 0.413 4.532 4.120 -0.002 0.000 0.304 41 V C 1.125 177.213 176.094 -0.009 0.000 1.053 41 V CA -0.862 61.430 62.300 -0.013 0.000 0.984 41 V CB 1.441 33.260 31.823 -0.005 0.000 1.021 41 V HN 0.689 nan 8.190 nan 0.000 0.467 42 K N 1.214 121.610 120.400 -0.008 0.000 1.988 42 K HA -0.240 4.079 4.320 -0.002 0.000 0.231 42 K C 1.613 178.213 176.600 -0.000 0.000 1.044 42 K CA 2.769 59.053 56.287 -0.005 0.000 1.013 42 K CB -0.283 32.215 32.500 -0.004 0.000 0.736 42 K HN 0.706 nan 8.250 nan 0.000 0.446 43 K N 0.744 121.145 120.400 0.002 0.000 2.437 43 K HA 0.066 4.385 4.320 -0.002 0.000 0.198 43 K C -0.317 176.288 176.600 0.008 0.000 1.024 43 K CA 0.137 56.428 56.287 0.006 0.000 1.148 43 K CB 0.430 32.933 32.500 0.006 0.000 0.860 43 K HN 0.090 nan 8.250 nan 0.000 0.515 44 K N 1.062 121.465 120.400 0.006 0.000 2.130 44 K HA 0.160 4.479 4.320 -0.002 0.000 0.268 44 K C -0.223 176.377 176.600 0.000 0.000 0.983 44 K CA -0.534 55.756 56.287 0.005 0.000 0.893 44 K CB 1.436 33.937 32.500 0.002 0.000 1.066 44 K HN -0.004 nan 8.250 nan 0.000 0.450 45 Q N 1.706 121.506 119.800 -0.000 0.000 2.337 45 Q HA 0.139 4.478 4.340 -0.002 0.000 0.270 45 Q C -1.046 174.895 176.000 -0.099 0.000 1.002 45 Q CA 0.017 55.822 55.803 0.004 0.000 0.888 45 Q CB 0.901 29.680 28.738 0.070 0.000 1.222 45 Q HN 0.269 nan 8.270 nan 0.000 0.400 46 V N 4.381 124.278 119.914 -0.028 0.000 2.531 46 V HA 0.333 4.452 4.120 -0.002 0.000 0.301 46 V C -0.985 175.213 176.094 0.173 0.000 1.034 46 V CA -0.750 61.533 62.300 -0.028 0.000 0.865 46 V CB 1.618 33.475 31.823 0.056 0.000 0.995 46 V HN 0.833 nan 8.190 nan 0.000 0.424 47 H N 4.854 124.071 119.070 0.245 0.000 2.567 47 H HA 0.888 5.443 4.556 -0.002 0.000 0.345 47 H C -0.823 174.670 175.328 0.274 0.000 1.169 47 H CA -0.766 55.367 56.048 0.142 0.000 1.227 47 H CB 2.110 31.930 29.762 0.097 0.000 1.607 47 H HN 0.653 nan 8.280 nan 0.000 0.534 48 F N -0.658 119.251 119.950 -0.068 0.000 2.746 48 F HA 0.289 4.815 4.527 -0.002 0.000 0.311 48 F C -2.269 173.346 175.800 -0.308 0.000 1.135 48 F CA -1.541 56.369 58.000 -0.150 0.000 0.954 48 F CB 0.641 39.633 39.000 -0.014 0.000 1.276 48 F HN 0.433 nan 8.300 nan 0.000 0.440 49 F N 3.324 123.113 119.950 -0.269 0.000 2.415 49 F HA 0.790 5.316 4.527 -0.002 0.000 0.348 49 F C -1.388 174.422 175.800 0.017 0.000 1.119 49 F CA -1.062 56.786 58.000 -0.253 0.000 1.069 49 F CB 1.376 40.321 39.000 -0.091 0.000 1.124 49 F HN 0.460 nan 8.300 nan 0.000 0.472 50 V N 6.268 125.717 119.914 -0.776 0.000 2.417 50 V HA 0.234 4.353 4.120 -0.002 0.000 0.291 50 V C -0.074 175.438 176.094 -0.970 0.000 1.024 50 V CA -1.014 60.907 62.300 -0.632 0.000 0.861 50 V CB 1.344 32.993 31.823 -0.289 0.000 0.985 50 V HN 0.834 nan 8.190 nan 0.000 0.436 51 N N 3.136 121.391 118.700 -0.742 0.000 2.453 51 N HA 0.273 5.012 4.740 -0.002 0.000 0.253 51 N C 1.335 176.704 175.510 -0.235 0.000 1.252 51 N CA 0.577 53.358 53.050 -0.449 0.000 0.917 51 N CB 1.384 39.785 38.487 -0.145 0.000 1.117 51 N HN 0.787 nan 8.380 nan 0.000 0.442 52 A N 1.879 124.632 122.820 -0.112 0.000 1.927 52 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 52 A C 2.220 179.760 177.584 -0.073 0.000 1.185 52 A CA 2.518 54.512 52.037 -0.073 0.000 0.639 52 A CB -1.500 17.488 19.000 -0.019 0.000 0.820 52 A HN 0.844 nan 8.150 nan 0.000 0.451 53 S N 0.347 116.015 115.700 -0.053 0.000 2.359 53 S HA -0.212 4.257 4.470 -0.002 0.000 0.222 53 S C 1.112 175.669 174.600 -0.071 0.000 1.038 53 S CA 1.642 59.818 58.200 -0.040 0.000 1.051 53 S CB -0.655 62.539 63.200 -0.009 0.000 0.944 53 S HN 0.548 nan 8.310 nan 0.000 0.433 54 D N 0.811 121.146 120.400 -0.109 0.000 2.328 54 D HA 0.287 4.926 4.640 -0.002 0.000 0.221 54 D C 1.724 177.862 176.300 -0.271 0.000 1.072 54 D CA 0.005 53.883 54.000 -0.203 0.000 0.850 54 D CB 0.016 40.686 40.800 -0.216 0.000 0.922 54 D HN 0.290 nan 8.370 nan 0.000 0.516 55 V N 1.204 120.997 119.914 -0.200 0.000 2.231 55 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 55 V C 1.705 177.694 176.094 -0.175 0.000 1.054 55 V CA 2.052 64.236 62.300 -0.192 0.000 1.015 55 V CB -0.359 31.372 31.823 -0.152 0.000 0.638 55 V HN 0.105 nan 8.190 nan 0.000 0.444 56 D N -0.028 120.289 120.400 -0.140 0.000 2.084 56 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 56 D C 2.104 178.327 176.300 -0.128 0.000 0.990 56 D CA 1.384 55.319 54.000 -0.110 0.000 0.826 56 D CB -0.392 40.362 40.800 -0.076 0.000 0.971 56 D HN 0.371 nan 8.370 nan 0.000 0.453 57 N N 0.309 118.907 118.700 -0.170 0.000 2.166 57 N HA -0.107 4.632 4.740 -0.002 0.000 0.186 57 N C 1.938 177.258 175.510 -0.317 0.000 1.019 57 N CA 0.579 53.516 53.050 -0.189 0.000 0.856 57 N CB -0.161 38.220 38.487 -0.177 0.000 0.993 57 N HN 0.084 nan 8.380 nan 0.000 0.426 58 V N 1.846 121.457 119.914 -0.504 0.000 2.287 58 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 58 V C 2.291 178.311 176.094 -0.123 0.000 1.053 58 V CA 1.619 63.649 62.300 -0.451 0.000 1.027 58 V CB -0.379 31.230 31.823 -0.358 0.000 0.646 58 V HN 0.281 nan 8.190 nan 0.000 0.447 59 K N -0.002 120.340 120.400 -0.098 0.000 2.057 59 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 59 K C 2.285 178.880 176.600 -0.008 0.000 1.049 59 K CA 1.406 57.672 56.287 -0.037 0.000 0.931 59 K CB -0.422 32.042 32.500 -0.059 0.000 0.714 59 K HN 0.471 nan 8.250 nan 0.000 0.440 60 A N 0.907 123.717 122.820 -0.017 0.000 1.972 60 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 60 A C 1.926 179.528 177.584 0.031 0.000 1.169 60 A CA 1.349 53.387 52.037 0.001 0.000 0.635 60 A CB -0.676 18.322 19.000 -0.003 0.000 0.810 60 A HN 0.343 nan 8.150 nan 0.000 0.446 61 H N -0.315 118.747 119.070 -0.013 0.000 2.457 61 H HA 0.052 4.607 4.556 -0.002 0.000 0.294 61 H C 1.698 177.038 175.328 0.020 0.000 1.064 61 H CA 1.536 57.603 56.048 0.031 0.000 1.330 61 H CB 0.105 29.928 29.762 0.101 0.000 1.395 61 H HN 0.466 nan 8.280 nan 0.000 0.541 62 L N -0.057 121.236 121.223 0.115 0.000 2.202 62 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 62 L C 2.533 179.416 176.870 0.022 0.000 1.083 62 L CA 0.442 55.328 54.840 0.076 0.000 0.790 62 L CB -0.415 41.696 42.059 0.087 0.000 0.942 62 L HN 0.214 nan 8.230 nan 0.000 0.452 63 N N 0.623 119.326 118.700 0.005 0.000 2.149 63 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 63 N C 1.697 177.189 175.510 -0.031 0.000 1.019 63 N CA 1.357 54.398 53.050 -0.014 0.000 0.857 63 N CB 0.231 38.707 38.487 -0.018 0.000 0.997 63 N HN 0.116 nan 8.380 nan 0.000 0.426 64 V N 0.210 120.090 119.914 -0.056 0.000 2.407 64 V HA -0.041 4.078 4.120 -0.002 0.000 0.245 64 V C 1.977 178.024 176.094 -0.078 0.000 1.041 64 V CA 1.217 63.467 62.300 -0.083 0.000 1.040 64 V CB -0.328 31.410 31.823 -0.141 0.000 0.671 64 V HN 0.242 nan 8.190 nan 0.000 0.455 65 S N 0.021 115.674 115.700 -0.078 0.000 2.607 65 S HA 0.176 4.645 4.470 -0.002 0.000 0.224 65 S C 1.454 176.042 174.600 -0.019 0.000 0.969 65 S CA 0.722 58.895 58.200 -0.045 0.000 0.927 65 S CB -0.183 63.007 63.200 -0.018 0.000 0.772 65 S HN 0.925 nan 8.310 nan 0.000 0.533 66 G N 1.677 110.466 108.800 -0.019 0.000 2.246 66 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.273 66 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.273 66 G C -0.087 174.813 174.900 0.000 0.000 1.055 66 G CA -0.183 44.911 45.100 -0.011 0.000 0.851 66 G HN 0.524 nan 8.290 nan 0.000 0.500 67 I N 1.398 121.974 120.570 0.010 0.000 2.331 67 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 67 I C -1.697 174.433 176.117 0.022 0.000 0.998 67 I CA -2.406 58.907 61.300 0.022 0.000 1.267 67 I CB 1.425 39.450 38.000 0.041 0.000 1.386 67 I HN -0.090 nan 8.210 nan 0.000 0.476 68 P HA 0.092 nan 4.420 nan 0.000 0.267 68 P C -0.988 176.329 177.300 0.029 0.000 1.209 68 P CA -0.277 62.833 63.100 0.016 0.000 0.763 68 P CB 0.341 32.049 31.700 0.013 0.000 0.816 69 C N 1.212 120.522 119.300 0.016 0.000 3.090 69 C HA 0.754 5.213 4.460 -0.002 0.000 0.347 69 C C -0.499 174.472 174.990 -0.032 0.000 1.147 69 C CA -0.545 58.481 59.018 0.013 0.000 1.305 69 C CB 1.187 28.956 27.740 0.048 0.000 1.692 69 C HN 0.576 nan 8.230 nan 0.000 0.506 70 S N 1.915 117.577 115.700 -0.062 0.000 2.621 70 S HA 0.794 5.263 4.470 -0.002 0.000 0.302 70 S C -0.661 173.846 174.600 -0.156 0.000 1.093 70 S CA -0.739 57.402 58.200 -0.098 0.000 1.017 70 S CB 1.496 64.639 63.200 -0.096 0.000 1.077 70 S HN 1.079 nan 8.310 nan 0.000 0.517 71 V N 2.513 122.330 119.914 -0.161 0.000 2.408 71 V HA 0.193 4.312 4.120 -0.002 0.000 0.267 71 V C 0.183 176.142 176.094 -0.226 0.000 1.047 71 V CA -0.287 61.890 62.300 -0.204 0.000 0.937 71 V CB 0.781 32.505 31.823 -0.165 0.000 0.999 71 V HN 0.787 nan 8.190 nan 0.000 0.472 72 L N 5.709 126.755 121.223 -0.296 0.000 2.515 72 L HA 0.397 4.736 4.340 -0.002 0.000 0.223 72 L C 0.363 177.045 176.870 -0.314 0.000 1.079 72 L CA 1.181 55.823 54.840 -0.329 0.000 0.857 72 L CB 0.097 41.901 42.059 -0.425 0.000 1.050 72 L HN 0.470 nan 8.230 nan 0.000 0.476 73 L N -1.146 119.912 121.223 -0.274 0.000 2.529 73 L HA 0.368 4.707 4.340 -0.002 0.000 0.258 73 L C 0.883 177.672 176.870 -0.135 0.000 1.032 73 L CA -0.218 54.511 54.840 -0.184 0.000 0.899 73 L CB 1.393 43.364 42.059 -0.146 0.000 1.174 73 L HN -0.102 nan 8.230 nan 0.000 0.458 74 A N 0.802 123.554 122.820 -0.112 0.000 2.067 74 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 74 A C 0.659 178.211 177.584 -0.053 0.000 1.158 74 A CA 1.248 53.231 52.037 -0.089 0.000 0.661 74 A CB -0.109 18.843 19.000 -0.079 0.000 0.801 74 A HN 0.635 nan 8.150 nan 0.000 0.452 75 D N -1.077 119.304 120.400 -0.032 0.000 2.330 75 D HA 0.387 5.026 4.640 -0.002 0.000 0.249 75 D C 0.749 177.053 176.300 0.006 0.000 1.306 75 D CA -0.282 53.712 54.000 -0.009 0.000 0.956 75 D CB 1.110 41.906 40.800 -0.008 0.000 1.261 75 D HN -0.115 nan 8.370 nan 0.000 0.544 76 V N 2.971 122.900 119.914 0.024 0.000 2.221 76 V HA -0.172 3.947 4.120 -0.002 0.000 0.242 76 V C 2.354 178.439 176.094 -0.016 0.000 1.041 76 V CA 1.886 64.196 62.300 0.016 0.000 0.995 76 V CB -0.534 31.320 31.823 0.052 0.000 0.635 76 V HN 0.654 nan 8.190 nan 0.000 0.448 77 E N -0.095 120.103 120.200 -0.003 0.000 2.330 77 E HA -0.425 3.924 4.350 -0.002 0.000 0.239 77 E C 2.053 178.631 176.600 -0.037 0.000 1.097 77 E CA 2.493 58.880 56.400 -0.022 0.000 1.031 77 E CB -0.382 29.317 29.700 -0.001 0.000 0.885 77 E HN 0.709 nan 8.360 nan 0.000 0.479 78 D N -0.142 120.245 120.400 -0.021 0.000 2.084 78 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 78 D C 2.380 178.662 176.300 -0.030 0.000 0.990 78 D CA 1.208 55.197 54.000 -0.019 0.000 0.826 78 D CB -0.239 40.559 40.800 -0.005 0.000 0.971 78 D HN 0.285 nan 8.370 nan 0.000 0.453 79 L N 0.665 121.874 121.223 -0.023 0.000 2.051 79 L HA -0.231 4.108 4.340 -0.002 0.000 0.214 79 L C 2.672 179.483 176.870 -0.098 0.000 1.076 79 L CA 1.009 55.831 54.840 -0.029 0.000 0.758 79 L CB -0.224 41.840 42.059 0.008 0.000 0.890 79 L HN 0.161 nan 8.230 nan 0.000 0.433 80 I N -1.399 119.085 120.570 -0.142 0.000 2.202 80 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 80 I C 2.468 178.477 176.117 -0.181 0.000 1.091 80 I CA 0.953 62.109 61.300 -0.239 0.000 1.368 80 I CB -0.396 37.456 38.000 -0.248 0.000 1.058 80 I HN 0.320 nan 8.210 nan 0.000 0.410 81 Q N 0.606 120.342 119.800 -0.106 0.000 2.291 81 Q HA -0.190 4.149 4.340 -0.002 0.000 0.205 81 Q C 2.099 178.073 176.000 -0.043 0.000 0.970 81 Q CA 1.288 57.052 55.803 -0.065 0.000 0.876 81 Q CB -0.122 28.594 28.738 -0.036 0.000 0.935 81 Q HN 0.644 nan 8.270 nan 0.000 0.455 82 Q N 0.140 119.915 119.800 -0.042 0.000 1.994 82 Q HA -0.135 4.204 4.340 -0.002 0.000 0.198 82 Q C 2.147 178.146 176.000 -0.002 0.000 0.976 82 Q CA 0.894 56.687 55.803 -0.018 0.000 0.828 82 Q CB -0.072 28.657 28.738 -0.015 0.000 0.894 82 Q HN 0.417 nan 8.270 nan 0.000 0.432 83 Q N 0.327 120.119 119.800 -0.014 0.000 2.112 83 Q HA -0.200 4.139 4.340 -0.002 0.000 0.206 83 Q C 2.081 178.114 176.000 0.054 0.000 0.987 83 Q CA 1.295 57.141 55.803 0.071 0.000 0.858 83 Q CB -0.163 28.529 28.738 -0.077 0.000 0.905 83 Q HN 0.444 nan 8.270 nan 0.000 0.420 84 I N 0.373 120.895 120.570 -0.079 0.000 2.353 84 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 84 I C 2.612 178.789 176.117 0.100 0.000 1.119 84 I CA 0.999 62.246 61.300 -0.088 0.000 1.417 84 I CB -0.304 37.623 38.000 -0.121 0.000 1.078 84 I HN 0.202 nan 8.210 nan 0.000 0.421 85 S N 0.795 116.530 115.700 0.058 0.000 2.382 85 S HA -0.168 4.301 4.470 -0.002 0.000 0.228 85 S C 1.736 176.382 174.600 0.076 0.000 1.027 85 S CA 1.282 59.522 58.200 0.067 0.000 0.991 85 S CB -0.395 62.826 63.200 0.035 0.000 0.823 85 S HN 0.403 nan 8.310 nan 0.000 0.469 86 N N 1.951 120.687 118.700 0.059 0.000 2.336 86 N HA 0.120 4.859 4.740 -0.002 0.000 0.189 86 N C -0.304 175.223 175.510 0.028 0.000 1.113 86 N CA 0.255 53.323 53.050 0.029 0.000 0.858 86 N CB -0.402 38.076 38.487 -0.015 0.000 0.970 86 N HN 0.608 nan 8.380 nan 0.000 0.471 87 D N -0.017 120.443 120.400 0.100 0.000 2.455 87 D HA -0.021 4.618 4.640 -0.002 0.000 0.241 87 D C 0.723 177.116 176.300 0.154 0.000 1.138 87 D CA 1.008 55.105 54.000 0.162 0.000 0.877 87 D CB 0.526 41.532 40.800 0.343 0.000 1.187 87 D HN 0.050 nan 8.370 nan 0.000 0.451 88 T N 1.175 115.826 114.554 0.161 0.000 6.386 88 T HA -0.215 4.134 4.350 -0.002 0.000 0.278 88 T C 1.033 175.787 174.700 0.090 0.000 2.163 88 T CA 1.080 63.249 62.100 0.115 0.000 3.541 88 T CB -1.267 67.654 68.868 0.089 0.000 1.383 88 T HN 0.266 nan 8.240 nan 0.000 1.186 89 V N 1.137 121.102 119.914 0.085 0.000 2.267 89 V HA 0.070 4.189 4.120 -0.002 0.000 0.228 89 V C 1.682 177.821 176.094 0.075 0.000 1.040 89 V CA 1.475 63.814 62.300 0.064 0.000 1.010 89 V CB -0.609 31.242 31.823 0.047 0.000 0.649 89 V HN 0.843 nan 8.190 nan 0.000 0.464 90 S N 1.646 117.401 115.700 0.091 0.000 2.584 90 S HA 0.227 4.696 4.470 -0.002 0.000 0.270 90 S C -2.272 172.409 174.600 0.135 0.000 1.346 90 S CA -0.933 57.328 58.200 0.102 0.000 1.018 90 S CB -0.100 63.164 63.200 0.107 0.000 0.899 90 S HN 0.320 nan 8.310 nan 0.000 0.542 91 P HA 0.225 nan 4.420 nan 0.000 0.272 91 P C 0.668 177.930 177.300 -0.063 0.000 1.248 91 P CA -0.523 62.573 63.100 -0.007 0.000 0.799 91 P CB 0.439 32.127 31.700 -0.021 0.000 0.997 92 R N 0.262 120.579 120.500 -0.304 0.000 2.119 92 R HA -0.012 4.327 4.340 -0.002 0.000 0.222 92 R C 1.897 177.880 176.300 -0.529 0.000 1.088 92 R CA 1.417 57.113 56.100 -0.673 0.000 0.984 92 R CB -0.627 28.984 30.300 -1.148 0.000 0.884 92 R HN 0.552 nan 8.270 nan 0.000 0.447 93 A N 0.724 123.474 122.820 -0.117 0.000 1.823 93 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 93 A C 0.691 178.367 177.584 0.155 0.000 1.225 93 A CA 0.776 52.916 52.037 0.172 0.000 0.604 93 A CB -0.941 18.185 19.000 0.210 0.000 0.878 93 A HN 0.469 nan 8.150 nan 0.000 0.450 94 S N -0.109 115.656 115.700 0.108 0.000 4.620 94 S HA -0.052 4.417 4.470 -0.002 0.000 0.552 94 S C 1.095 175.836 174.600 0.234 0.000 0.994 94 S CA 0.886 59.164 58.200 0.130 0.000 0.991 94 S CB -0.814 62.449 63.200 0.104 0.000 1.522 94 S HN 1.989 nan 8.310 nan 0.000 0.402 95 A N 4.859 127.797 122.820 0.196 0.000 1.942 95 A HA -0.258 4.061 4.320 -0.002 0.000 0.227 95 A C 2.614 180.371 177.584 0.289 0.000 1.445 95 A CA 2.853 55.019 52.037 0.215 0.000 0.704 95 A CB -1.779 17.288 19.000 0.111 0.000 0.841 95 A HN 1.423 nan 8.150 nan 0.000 0.495 96 S N -2.465 113.356 115.700 0.202 0.000 2.423 96 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 96 S C 1.616 176.319 174.600 0.171 0.000 1.014 96 S CA 1.080 59.377 58.200 0.162 0.000 0.965 96 S CB -0.528 62.735 63.200 0.106 0.000 0.785 96 S HN 0.664 nan 8.310 nan 0.000 0.495 97 Y N 1.496 121.817 120.300 0.035 0.000 2.081 97 Y HA -0.309 4.240 4.550 -0.002 0.000 0.280 97 Y C 1.712 177.615 175.900 0.006 0.000 1.163 97 Y CA 1.745 59.831 58.100 -0.023 0.000 1.135 97 Y CB -0.467 37.836 38.460 -0.261 0.000 0.970 97 Y HN 0.259 nan 8.280 nan 0.000 0.498 98 Y N 0.454 120.971 120.300 0.362 0.000 2.639 98 Y HA -0.078 4.471 4.550 -0.002 0.000 0.297 98 Y C 1.355 177.388 175.900 0.222 0.000 1.151 98 Y CA 1.140 59.401 58.100 0.269 0.000 1.335 98 Y CB -0.330 38.210 38.460 0.133 0.000 0.994 98 Y HN 0.273 nan 8.280 nan 0.000 0.548 99 E N 0.191 120.527 120.200 0.227 0.000 2.423 99 E HA 0.109 4.458 4.350 -0.002 0.000 0.198 99 E C -0.313 176.204 176.600 -0.137 0.000 1.038 99 E CA -0.005 56.447 56.400 0.085 0.000 1.011 99 E CB 0.114 29.868 29.700 0.090 0.000 1.118 99 E HN 0.467 nan 8.360 nan 0.000 0.451 100 Q N 0.269 119.918 119.800 -0.252 0.000 2.305 100 Q HA 0.298 4.637 4.340 -0.002 0.000 0.271 100 Q C -1.255 174.303 176.000 -0.737 0.000 1.046 100 Q CA -0.879 54.631 55.803 -0.488 0.000 0.798 100 Q CB 1.678 30.153 28.738 -0.438 0.000 1.286 100 Q HN 0.131 nan 8.270 nan 0.000 0.435 101 Y N 1.741 121.872 120.300 -0.282 0.000 2.411 101 Y HA 0.135 4.684 4.550 -0.002 0.000 0.333 101 Y C 0.526 176.243 175.900 -0.304 0.000 1.186 101 Y CA 0.344 58.375 58.100 -0.116 0.000 1.381 101 Y CB 0.508 39.121 38.460 0.254 0.000 1.273 101 Y HN 0.438 nan 8.280 nan 0.000 0.546 102 H N -0.358 118.897 119.070 0.308 0.000 2.797 102 H HA 0.397 4.952 4.556 -0.001 0.000 0.372 102 H C -0.394 174.717 175.328 -0.362 0.000 1.168 102 H CA -0.913 55.135 56.048 0.001 0.000 1.163 102 H CB 1.952 31.586 29.762 -0.212 0.000 1.778 102 H HN 0.615 nan 8.280 nan 0.000 0.551 103 S N 0.562 115.722 115.700 -0.900 0.000 2.632 103 S HA 0.079 4.548 4.470 -0.002 0.000 0.267 103 S C 1.338 175.606 174.600 -0.554 0.000 1.276 103 S CA -0.711 56.600 58.200 -1.481 0.000 0.998 103 S CB 1.183 63.580 63.200 -1.338 0.000 0.953 103 S HN 0.526 nan 8.310 nan 0.000 0.547 104 L N 1.716 122.680 121.223 -0.432 0.000 2.042 104 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 104 L C 2.010 178.759 176.870 -0.202 0.000 1.076 104 L CA 2.100 56.791 54.840 -0.248 0.000 0.749 104 L CB -1.298 40.642 42.059 -0.197 0.000 0.893 104 L HN 0.870 nan 8.230 nan 0.000 0.432 105 N N -1.132 117.510 118.700 -0.096 0.000 2.396 105 N HA -0.184 4.555 4.740 -0.002 0.000 0.180 105 N C 1.731 177.291 175.510 0.083 0.000 1.028 105 N CA 0.798 53.906 53.050 0.097 0.000 0.893 105 N CB 0.033 38.584 38.487 0.107 0.000 0.967 105 N HN 0.457 nan 8.380 nan 0.000 0.440 106 E N 0.528 120.713 120.200 -0.025 0.000 2.072 106 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 106 E C 1.660 178.330 176.600 0.116 0.000 0.982 106 E CA 0.960 57.375 56.400 0.025 0.000 0.803 106 E CB -0.171 29.507 29.700 -0.036 0.000 0.755 106 E HN 0.364 nan 8.360 nan 0.000 0.453 107 I N -0.146 120.457 120.570 0.055 0.000 2.113 107 I HA -0.299 3.870 4.170 -0.002 0.000 0.238 107 I C 1.897 178.220 176.117 0.344 0.000 1.070 107 I CA 1.227 62.608 61.300 0.135 0.000 1.332 107 I CB -0.460 37.505 38.000 -0.059 0.000 1.044 107 I HN 0.184 nan 8.210 nan 0.000 0.402 108 Y N 0.505 120.939 120.300 0.225 0.000 2.181 108 Y HA -0.303 4.246 4.550 -0.001 0.000 0.284 108 Y C 3.019 179.036 175.900 0.194 0.000 1.179 108 Y CA 1.500 59.754 58.100 0.256 0.000 1.179 108 Y CB -0.944 37.661 38.460 0.242 0.000 0.973 108 Y HN 0.128 nan 8.280 nan 0.000 0.519 109 S N -1.441 114.456 115.700 0.328 0.000 2.414 109 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 109 S C 1.811 176.531 174.600 0.200 0.000 1.022 109 S CA 0.710 59.027 58.200 0.195 0.000 0.958 109 S CB -0.515 62.762 63.200 0.128 0.000 0.797 109 S HN 0.630 nan 8.310 nan 0.000 0.493 110 W N 2.314 123.661 121.300 0.077 0.000 2.332 110 W HA -0.148 4.511 4.660 -0.001 0.000 0.321 110 W C 1.625 178.225 176.519 0.136 0.000 1.219 110 W CA 1.615 59.011 57.345 0.085 0.000 1.277 110 W CB -0.637 28.848 29.460 0.042 0.000 1.161 110 W HN 0.226 nan 8.180 nan 0.000 0.476 111 I N 0.844 121.577 120.570 0.271 0.000 2.185 111 I HA -0.381 3.788 4.170 -0.002 0.000 0.246 111 I C 2.479 178.448 176.117 -0.246 0.000 1.088 111 I CA 1.852 63.127 61.300 -0.041 0.000 1.347 111 I CB -0.688 37.452 38.000 0.233 0.000 1.041 111 I HN 0.097 nan 8.210 nan 0.000 0.415 112 E N 0.213 120.348 120.200 -0.107 0.000 2.110 112 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 112 E C 2.006 178.514 176.600 -0.154 0.000 0.988 112 E CA 1.382 57.703 56.400 -0.133 0.000 0.804 112 E CB -0.268 29.402 29.700 -0.050 0.000 0.745 112 E HN 0.589 nan 8.360 nan 0.000 0.458 113 F N 0.441 120.201 119.950 -0.317 0.000 2.234 113 F HA -0.059 4.467 4.527 -0.002 0.000 0.296 113 F C 2.113 177.648 175.800 -0.441 0.000 1.089 113 F CA 0.575 58.371 58.000 -0.341 0.000 1.343 113 F CB 0.018 38.822 39.000 -0.327 0.000 1.040 113 F HN -0.112 nan 8.300 nan 0.000 0.498 114 I N 0.297 120.316 120.570 -0.918 0.000 3.251 114 I HA -0.122 4.047 4.170 -0.002 0.000 0.277 114 I C 1.786 177.529 176.117 -0.622 0.000 1.268 114 I CA 1.209 61.904 61.300 -1.008 0.000 1.449 114 I CB -0.342 36.908 38.000 -1.250 0.000 1.083 114 I HN 0.191 nan 8.210 nan 0.000 0.464 115 T N -0.922 113.339 114.554 -0.489 0.000 3.010 115 T HA 0.020 4.369 4.350 -0.002 0.000 0.252 115 T C 1.514 176.040 174.700 -0.291 0.000 1.047 115 T CA 0.582 62.493 62.100 -0.316 0.000 1.140 115 T CB -0.097 68.623 68.868 -0.247 0.000 0.885 115 T HN 0.298 nan 8.240 nan 0.000 0.464 116 E N 0.738 120.750 120.200 -0.314 0.000 2.511 116 E HA 0.064 4.413 4.350 -0.002 0.000 0.196 116 E C 2.107 178.505 176.600 -0.336 0.000 1.066 116 E CA 0.211 56.455 56.400 -0.259 0.000 0.871 116 E CB 0.184 29.770 29.700 -0.190 0.000 0.863 116 E HN 0.311 nan 8.360 nan 0.000 0.520 117 R N -0.055 120.134 120.500 -0.519 0.000 2.164 117 R HA 0.049 4.388 4.340 -0.002 0.000 0.198 117 R C 0.328 176.212 176.300 -0.695 0.000 1.028 117 R CA 0.371 56.050 56.100 -0.701 0.000 1.083 117 R CB 0.686 30.292 30.300 -1.157 0.000 1.026 117 R HN 0.135 nan 8.270 nan 0.000 0.514 118 H N 1.180 120.048 119.070 -0.336 0.000 2.317 118 H HA 0.242 4.797 4.556 -0.002 0.000 0.231 118 H C -2.062 173.131 175.328 -0.225 0.000 1.442 118 H CA -2.036 53.853 56.048 -0.265 0.000 1.336 118 H CB 1.659 31.250 29.762 -0.284 0.000 1.533 118 H HN 0.281 nan 8.280 nan 0.000 0.522 119 P HA -0.128 nan 4.420 nan 0.000 0.219 119 P C 1.020 178.275 177.300 -0.075 0.000 1.150 119 P CA 1.034 64.077 63.100 -0.095 0.000 0.814 119 P CB 0.375 32.017 31.700 -0.096 0.000 0.787 120 D N -1.418 118.936 120.400 -0.075 0.000 2.309 120 D HA -0.131 4.508 4.640 -0.002 0.000 0.212 120 D C 1.889 178.117 176.300 -0.120 0.000 0.968 120 D CA 1.161 55.113 54.000 -0.080 0.000 0.882 120 D CB -0.789 39.967 40.800 -0.073 0.000 0.918 120 D HN 0.206 nan 8.370 nan 0.000 0.503 121 M N -0.819 118.692 119.600 -0.150 0.000 2.800 121 M HA 0.246 4.726 4.480 -0.002 0.000 0.257 121 M C 0.039 176.271 176.300 -0.114 0.000 1.309 121 M CA 0.197 55.379 55.300 -0.198 0.000 1.202 121 M CB 0.978 33.388 32.600 -0.318 0.000 1.273 121 M HN -0.115 nan 8.290 nan 0.000 0.528 122 L N 1.211 122.380 121.223 -0.090 0.000 2.305 122 L HA 0.396 4.736 4.340 -0.002 0.000 0.284 122 L C -0.730 176.115 176.870 -0.043 0.000 1.013 122 L CA -0.622 54.184 54.840 -0.058 0.000 0.819 122 L CB 1.612 43.620 42.059 -0.085 0.000 1.227 122 L HN 0.076 nan 8.230 nan 0.000 0.417 123 T N 1.368 115.926 114.554 0.007 0.000 2.895 123 T HA 0.337 4.686 4.350 -0.002 0.000 0.283 123 T C -0.332 174.394 174.700 0.044 0.000 1.014 123 T CA -0.808 61.306 62.100 0.024 0.000 1.037 123 T CB 2.239 71.152 68.868 0.074 0.000 1.006 123 T HN 0.432 nan 8.240 nan 0.000 0.468 124 K N 3.340 123.744 120.400 0.008 0.000 2.339 124 K HA 0.498 4.817 4.320 -0.002 0.000 0.264 124 K C -0.360 176.286 176.600 0.075 0.000 0.986 124 K CA -0.810 55.478 56.287 0.002 0.000 0.866 124 K CB 0.468 32.872 32.500 -0.160 0.000 1.103 124 K HN 0.708 nan 8.250 nan 0.000 0.441 125 I N 1.448 122.118 120.570 0.167 0.000 2.460 125 I HA 0.308 4.477 4.170 -0.002 0.000 0.298 125 I C -0.461 175.851 176.117 0.326 0.000 0.989 125 I CA -0.834 60.599 61.300 0.221 0.000 1.173 125 I CB 1.566 39.701 38.000 0.224 0.000 1.338 125 I HN 0.722 nan 8.210 nan 0.000 0.456 126 H N 7.270 126.491 119.070 0.252 0.000 2.787 126 H HA 0.340 4.895 4.556 -0.001 0.000 0.275 126 H C 0.341 175.747 175.328 0.130 0.000 1.183 126 H CA -0.474 55.733 56.048 0.264 0.000 1.290 126 H CB 1.359 31.278 29.762 0.262 0.000 1.438 126 H HN 0.866 nan 8.280 nan 0.000 0.487 127 I N 1.837 122.280 120.570 -0.210 0.000 3.812 127 I HA 0.421 4.590 4.170 -0.002 0.000 0.320 127 I C 0.594 176.566 176.117 -0.242 0.000 1.276 127 I CA 0.285 61.487 61.300 -0.164 0.000 1.164 127 I CB 0.419 38.320 38.000 -0.165 0.000 1.009 127 I HN 0.622 nan 8.210 nan 0.000 0.431 128 G N 0.153 108.598 108.800 -0.592 0.000 2.369 128 G HA2 0.156 4.115 3.960 -0.002 0.000 0.307 128 G HA3 0.156 4.115 3.960 -0.002 0.000 0.307 128 G C -1.269 173.441 174.900 -0.318 0.000 1.327 128 G CA -0.444 44.418 45.100 -0.396 0.000 0.963 128 G HN 0.164 nan 8.290 nan 0.000 0.590 129 S N -0.421 115.240 115.700 -0.065 0.000 2.549 129 S HA 0.797 5.266 4.470 -0.002 0.000 0.297 129 S C 0.919 175.557 174.600 0.063 0.000 1.115 129 S CA 0.080 58.306 58.200 0.043 0.000 1.059 129 S CB 1.538 64.782 63.200 0.074 0.000 1.046 129 S HN 1.754 nan 8.310 nan 0.000 0.506 130 S N 1.438 117.212 115.700 0.125 0.000 2.618 130 S HA 0.239 4.708 4.470 -0.002 0.000 0.254 130 S C 0.862 175.566 174.600 0.174 0.000 1.284 130 S CA -0.249 58.047 58.200 0.160 0.000 0.975 130 S CB -0.279 63.042 63.200 0.203 0.000 1.022 130 S HN 0.626 nan 8.310 nan 0.000 0.571 131 F N 1.078 121.059 119.950 0.051 0.000 2.149 131 F HA 0.179 4.706 4.527 -0.001 0.000 0.294 131 F C 2.394 178.223 175.800 0.049 0.000 1.095 131 F CA 1.411 59.426 58.000 0.025 0.000 1.276 131 F CB -0.403 38.588 39.000 -0.016 0.000 1.023 131 F HN 0.681 nan 8.300 nan 0.000 0.480 132 E N 0.724 121.086 120.200 0.270 0.000 2.515 132 E HA -0.112 4.238 4.350 -0.002 0.000 0.201 132 E C -0.201 176.556 176.600 0.262 0.000 1.071 132 E CA 0.346 56.875 56.400 0.215 0.000 0.880 132 E CB -0.119 29.698 29.700 0.195 0.000 0.828 132 E HN 0.256 nan 8.360 nan 0.000 0.540 133 K N -0.191 120.323 120.400 0.190 0.000 3.353 133 K HA -0.194 4.126 4.320 -0.002 0.000 0.272 133 K C -1.340 175.350 176.600 0.150 0.000 1.071 133 K CA 0.528 56.886 56.287 0.117 0.000 0.789 133 K CB -1.812 30.689 32.500 0.001 0.000 1.325 133 K HN 0.257 nan 8.250 nan 0.000 0.464 134 Y N 0.376 120.711 120.300 0.059 0.000 2.468 134 Y HA 0.374 4.924 4.550 -0.001 0.000 0.342 134 Y C -1.943 173.990 175.900 0.055 0.000 1.021 134 Y CA -2.330 55.825 58.100 0.091 0.000 1.079 134 Y CB 1.791 40.377 38.460 0.209 0.000 1.226 134 Y HN 0.038 nan 8.280 nan 0.000 0.460 135 P HA 0.195 nan 4.420 nan 0.000 0.284 135 P C -1.141 176.042 177.300 -0.194 0.000 1.253 135 P CA -0.153 62.876 63.100 -0.117 0.000 0.800 135 P CB 1.270 32.712 31.700 -0.431 0.000 0.961 136 L N 4.103 125.205 121.223 -0.203 0.000 2.255 136 L HA 0.352 4.691 4.340 -0.002 0.000 0.289 136 L C -0.122 176.677 176.870 -0.118 0.000 1.046 136 L CA -0.729 54.046 54.840 -0.109 0.000 0.816 136 L CB -0.126 41.908 42.059 -0.043 0.000 1.197 136 L HN 0.330 nan 8.230 nan 0.000 0.427 137 Y N 2.401 122.828 120.300 0.211 0.000 2.361 137 Y HA 0.525 5.074 4.550 -0.002 0.000 0.332 137 Y C 0.313 176.260 175.900 0.078 0.000 1.101 137 Y CA -0.869 57.330 58.100 0.165 0.000 1.137 137 Y CB 1.928 40.535 38.460 0.245 0.000 1.207 137 Y HN 0.169 nan 8.280 nan 0.000 0.463 138 V N 4.466 124.504 119.914 0.207 0.000 2.715 138 V HA 0.482 4.601 4.120 -0.002 0.000 0.310 138 V C -0.563 175.626 176.094 0.158 0.000 1.054 138 V CA -1.093 61.253 62.300 0.076 0.000 0.928 138 V CB 2.215 33.960 31.823 -0.130 0.000 1.007 138 V HN 0.534 nan 8.190 nan 0.000 0.437 139 L N 3.556 124.880 121.223 0.169 0.000 2.319 139 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 139 L C 0.013 177.029 176.870 0.244 0.000 1.005 139 L CA -0.369 54.582 54.840 0.185 0.000 0.828 139 L CB 1.527 43.687 42.059 0.167 0.000 1.227 139 L HN 0.560 nan 8.230 nan 0.000 0.415 140 K N 3.593 124.148 120.400 0.259 0.000 2.262 140 K HA 0.335 4.654 4.320 -0.002 0.000 0.288 140 K C -0.813 175.833 176.600 0.076 0.000 1.090 140 K CA -0.468 55.927 56.287 0.179 0.000 0.918 140 K CB 0.633 33.274 32.500 0.236 0.000 1.139 140 K HN 0.337 nan 8.250 nan 0.000 0.462 141 V N 4.189 124.156 119.914 0.089 0.000 2.488 141 V HA 0.047 4.166 4.120 -0.002 0.000 0.277 141 V C 0.982 177.114 176.094 0.062 0.000 1.046 141 V CA 0.201 62.551 62.300 0.084 0.000 0.986 141 V CB 0.968 32.898 31.823 0.178 0.000 0.989 141 V HN 1.009 nan 8.190 nan 0.000 0.475 142 S N 2.816 118.520 115.700 0.005 0.000 3.472 142 S HA 0.645 5.114 4.470 -0.002 0.000 0.247 142 S C 0.715 175.320 174.600 0.009 0.000 1.084 142 S CA 0.478 58.675 58.200 -0.004 0.000 0.795 142 S CB 0.779 63.964 63.200 -0.024 0.000 0.892 142 S HN 2.029 nan 8.310 nan 0.000 0.513 143 G N 1.120 109.878 108.800 -0.070 0.000 2.576 143 G HA2 0.024 3.983 3.960 -0.002 0.000 0.686 143 G HA3 0.024 3.983 3.960 -0.002 0.000 0.686 143 G C -0.291 174.594 174.900 -0.024 0.000 1.242 143 G CA -0.249 44.825 45.100 -0.043 0.000 0.819 143 G HN 0.286 nan 8.290 nan 0.000 0.655 144 K N -0.033 120.386 120.400 0.032 0.000 2.366 144 K HA -0.021 4.298 4.320 -0.002 0.000 0.198 144 K C 2.102 178.742 176.600 0.067 0.000 1.044 144 K CA 1.419 57.730 56.287 0.039 0.000 0.973 144 K CB 0.071 32.636 32.500 0.108 0.000 0.767 144 K HN 0.663 nan 8.250 nan 0.000 0.475 145 E N 0.351 120.606 120.200 0.092 0.000 2.170 145 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 145 E C 0.257 176.883 176.600 0.042 0.000 0.981 145 E CA 0.193 56.632 56.400 0.066 0.000 0.830 145 E CB -0.242 29.500 29.700 0.071 0.000 0.775 145 E HN 0.025 nan 8.360 nan 0.000 0.470 146 Q N 2.061 121.884 119.800 0.038 0.000 2.407 146 Q HA -0.147 4.192 4.340 -0.002 0.000 0.367 146 Q C -1.013 175.001 176.000 0.024 0.000 1.337 146 Q CA 0.766 56.584 55.803 0.025 0.000 1.105 146 Q CB -1.425 27.324 28.738 0.018 0.000 1.242 146 Q HN 0.298 nan 8.270 nan 0.000 0.311 147 T N -0.141 114.426 114.554 0.022 0.000 2.881 147 T HA 0.695 5.044 4.350 -0.002 0.000 0.278 147 T C 0.635 175.344 174.700 0.015 0.000 0.982 147 T CA -0.427 61.684 62.100 0.018 0.000 0.989 147 T CB 1.491 70.369 68.868 0.017 0.000 1.058 147 T HN 0.646 nan 8.240 nan 0.000 0.529 148 A N 1.471 124.300 122.820 0.014 0.000 3.052 148 A HA 0.234 4.553 4.320 -0.002 0.000 0.266 148 A C 0.552 178.142 177.584 0.010 0.000 1.855 148 A CA -0.150 51.896 52.037 0.016 0.000 1.473 148 A CB -1.036 17.974 19.000 0.016 0.000 1.038 148 A HN 0.678 nan 8.150 nan 0.000 0.619 149 K N 0.441 120.843 120.400 0.004 0.000 2.419 149 K HA 0.336 4.655 4.320 -0.002 0.000 0.246 149 K C 0.151 176.744 176.600 -0.011 0.000 1.037 149 K CA -1.002 55.278 56.287 -0.012 0.000 0.982 149 K CB 0.412 32.895 32.500 -0.029 0.000 1.283 149 K HN 0.475 nan 8.250 nan 0.000 0.500 150 N N -0.206 118.476 118.700 -0.032 0.000 2.443 150 N HA 0.550 5.289 4.740 -0.002 0.000 0.294 150 N C -0.845 174.632 175.510 -0.056 0.000 1.289 150 N CA -0.354 52.681 53.050 -0.025 0.000 0.966 150 N CB 0.788 39.255 38.487 -0.032 0.000 1.122 150 N HN 0.606 nan 8.380 nan 0.000 0.569 151 A N -0.381 122.415 122.820 -0.041 0.000 2.599 151 A HA 0.570 4.889 4.320 -0.002 0.000 0.294 151 A C -1.508 176.063 177.584 -0.021 0.000 1.055 151 A CA -0.596 51.384 52.037 -0.094 0.000 0.683 151 A CB 0.672 19.646 19.000 -0.043 0.000 1.278 151 A HN 0.452 nan 8.150 nan 0.000 0.412 152 I N 2.039 122.514 120.570 -0.158 0.000 2.404 152 I HA 0.384 4.553 4.170 -0.002 0.000 0.293 152 I C -0.545 175.725 176.117 0.256 0.000 0.992 152 I CA -0.452 60.831 61.300 -0.028 0.000 1.149 152 I CB 1.562 39.347 38.000 -0.358 0.000 1.315 152 I HN 0.788 nan 8.210 nan 0.000 0.446 153 W N 8.561 129.985 121.300 0.208 0.000 2.469 153 W HA 0.664 5.323 4.660 -0.002 0.000 0.320 153 W C -1.865 174.718 176.519 0.106 0.000 1.086 153 W CA -0.859 56.649 57.345 0.271 0.000 1.211 153 W CB 1.230 30.911 29.460 0.369 0.000 1.298 153 W HN 0.307 nan 8.180 nan 0.000 0.525 154 I N 5.932 126.240 120.570 -0.436 0.000 2.447 154 I HA 0.104 4.273 4.170 -0.002 0.000 0.287 154 I C -0.687 174.944 176.117 -0.810 0.000 1.023 154 I CA -0.599 60.430 61.300 -0.452 0.000 1.083 154 I CB 1.894 39.717 38.000 -0.296 0.000 1.245 154 I HN 0.342 nan 8.210 nan 0.000 0.434 155 D N 4.995 125.093 120.400 -0.503 0.000 2.272 155 D HA 0.669 5.308 4.640 -0.002 0.000 0.247 155 D C -0.893 175.342 176.300 -0.108 0.000 0.990 155 D CA -0.394 53.450 54.000 -0.261 0.000 0.931 155 D CB 1.843 42.800 40.800 0.261 0.000 1.195 155 D HN 0.314 nan 8.370 nan 0.000 0.477 156 c N -0.101 118.453 118.600 -0.076 0.000 2.898 156 c HA 0.842 5.411 4.570 -0.002 0.000 0.304 156 c C 0.719 174.765 174.090 -0.074 0.000 1.237 156 c CA -0.035 56.258 56.329 -0.060 0.000 1.529 156 c CB 0.976 43.476 42.510 -0.017 0.000 2.021 156 c HN 1.086 nan 8.230 nan 0.000 0.474 157 G N 2.189 110.936 108.800 -0.089 0.000 2.333 157 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.296 157 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.296 157 G C 0.433 175.312 174.900 -0.035 0.000 1.059 157 G CA 0.350 45.416 45.100 -0.056 0.000 1.050 157 G HN 0.793 nan 8.290 nan 0.000 0.508 158 I N -0.878 119.607 120.570 -0.140 0.000 2.394 158 I HA -0.029 4.140 4.170 -0.002 0.000 0.251 158 I C 1.238 177.273 176.117 -0.136 0.000 1.136 158 I CA 1.159 62.379 61.300 -0.134 0.000 1.425 158 I CB -0.147 37.748 38.000 -0.176 0.000 1.079 158 I HN 0.428 nan 8.210 nan 0.000 0.425 159 H N -0.920 118.225 119.070 0.124 0.000 2.466 159 H HA 0.421 4.977 4.556 -0.002 0.000 0.338 159 H C 0.902 176.342 175.328 0.186 0.000 1.091 159 H CA -0.191 55.950 56.048 0.155 0.000 1.207 159 H CB 1.919 31.776 29.762 0.157 0.000 1.466 159 H HN 0.005 nan 8.280 nan 0.000 0.493 160 A N 3.920 126.964 122.820 0.374 0.000 1.842 160 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 160 A C 2.306 180.162 177.584 0.453 0.000 1.206 160 A CA 1.937 54.247 52.037 0.454 0.000 0.630 160 A CB -0.531 18.775 19.000 0.510 0.000 0.839 160 A HN 0.933 nan 8.150 nan 0.000 0.447 161 R N 0.380 120.965 120.500 0.141 0.000 2.154 161 R HA -0.163 4.176 4.340 -0.002 0.000 0.248 161 R C 0.270 176.520 176.300 -0.082 0.000 1.155 161 R CA 1.646 57.623 56.100 -0.205 0.000 0.979 161 R CB -0.872 28.890 30.300 -0.897 0.000 0.869 161 R HN 0.589 nan 8.270 nan 0.000 0.452 162 E N 1.044 121.294 120.200 0.084 0.000 2.950 162 E HA -0.110 4.239 4.350 -0.002 0.000 0.312 162 E C -0.079 176.771 176.600 0.417 0.000 1.258 162 E CA -0.289 56.299 56.400 0.313 0.000 1.363 162 E CB -0.211 29.698 29.700 0.349 0.000 1.109 162 E HN 0.399 nan 8.360 nan 0.000 0.484 163 W N 0.354 121.716 121.300 0.105 0.000 2.425 163 W HA -0.109 4.551 4.660 -0.001 0.000 0.277 163 W C 1.811 178.433 176.519 0.172 0.000 1.231 163 W CA -0.010 57.405 57.345 0.116 0.000 1.248 163 W CB -0.378 28.947 29.460 -0.225 0.000 1.117 163 W HN 0.429 nan 8.180 nan 0.000 0.568 164 I N -0.050 120.771 120.570 0.418 0.000 2.756 164 I HA -0.208 3.961 4.170 -0.002 0.000 0.262 164 I C 2.468 178.803 176.117 0.363 0.000 1.225 164 I CA 1.679 63.256 61.300 0.461 0.000 1.472 164 I CB -0.843 37.376 38.000 0.365 0.000 1.094 164 I HN -0.122 nan 8.210 nan 0.000 0.454 165 S N 1.148 117.023 115.700 0.291 0.000 2.336 165 S HA -0.003 4.466 4.470 -0.002 0.000 0.214 165 S C -0.074 174.654 174.600 0.213 0.000 1.032 165 S CA 1.558 59.886 58.200 0.213 0.000 1.001 165 S CB -1.358 61.913 63.200 0.119 0.000 0.953 165 S HN 0.280 nan 8.310 nan 0.000 0.430 166 P HA -0.107 nan 4.420 nan 0.000 0.216 166 P C 1.602 178.978 177.300 0.126 0.000 1.154 166 P CA 1.845 64.954 63.100 0.016 0.000 0.865 166 P CB -0.423 31.140 31.700 -0.229 0.000 0.789 167 A N -0.691 122.281 122.820 0.254 0.000 1.906 167 A HA -0.302 4.017 4.320 -0.002 0.000 0.222 167 A C 2.166 179.944 177.584 0.323 0.000 1.282 167 A CA 2.462 54.685 52.037 0.310 0.000 0.675 167 A CB -1.962 17.277 19.000 0.399 0.000 0.838 167 A HN 0.239 nan 8.150 nan 0.000 0.469 168 F N 0.084 120.155 119.950 0.201 0.000 2.102 168 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 168 F C 2.577 178.551 175.800 0.290 0.000 1.105 168 F CA 1.598 59.732 58.000 0.224 0.000 1.239 168 F CB -0.814 38.266 39.000 0.134 0.000 0.991 168 F HN 0.324 nan 8.300 nan 0.000 0.474 169 c N 0.721 119.425 118.600 0.173 0.000 2.401 169 c HA -0.194 4.375 4.570 -0.002 0.000 0.276 169 c C 2.895 177.008 174.090 0.038 0.000 1.233 169 c CA 1.009 57.356 56.329 0.029 0.000 1.753 169 c CB -1.343 41.192 42.510 0.042 0.000 2.029 169 c HN 0.505 nan 8.230 nan 0.000 0.478 170 L N -1.192 120.050 121.223 0.032 0.000 1.994 170 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 170 L C 2.385 179.371 176.870 0.193 0.000 1.071 170 L CA 2.163 56.994 54.840 -0.015 0.000 0.745 170 L CB -1.324 40.647 42.059 -0.146 0.000 0.892 170 L HN 0.610 nan 8.230 nan 0.000 0.431 171 W N 0.434 121.765 121.300 0.052 0.000 2.304 171 W HA -0.358 4.301 4.660 -0.002 0.000 0.315 171 W C 2.684 179.044 176.519 -0.264 0.000 1.233 171 W CA 2.174 59.458 57.345 -0.102 0.000 1.261 171 W CB -0.512 28.918 29.460 -0.050 0.000 1.150 171 W HN 0.106 nan 8.180 nan 0.000 0.494 172 F N 0.198 120.090 119.950 -0.096 0.000 2.134 172 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 172 F C 2.050 177.769 175.800 -0.135 0.000 1.097 172 F CA 2.156 60.083 58.000 -0.122 0.000 1.264 172 F CB -0.590 38.125 39.000 -0.476 0.000 1.001 172 F HN -0.170 nan 8.300 nan 0.000 0.479 173 I N -0.182 120.468 120.570 0.133 0.000 2.406 173 I HA -0.128 4.042 4.170 -0.002 0.000 0.249 173 I C 2.703 178.729 176.117 -0.152 0.000 1.122 173 I CA 1.172 62.519 61.300 0.078 0.000 1.431 173 I CB -1.080 37.129 38.000 0.347 0.000 1.087 173 I HN 0.275 nan 8.210 nan 0.000 0.424 174 G N -0.250 108.342 108.800 -0.345 0.000 2.421 174 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.216 174 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.216 174 G C 1.512 175.916 174.900 -0.827 0.000 1.171 174 G CA 1.264 45.860 45.100 -0.840 0.000 0.775 174 G HN 0.436 nan 8.290 nan 0.000 0.543 175 H N -0.111 118.320 119.070 -1.064 0.000 2.357 175 H HA 0.076 4.631 4.556 -0.002 0.000 0.301 175 H C 2.464 177.385 175.328 -0.678 0.000 1.082 175 H CA 1.088 56.519 56.048 -1.027 0.000 1.342 175 H CB -0.044 28.731 29.762 -1.645 0.000 1.389 175 H HN 0.188 nan 8.280 nan 0.000 0.511 176 I N 0.389 120.591 120.570 -0.613 0.000 2.179 176 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 176 I C 2.161 178.052 176.117 -0.377 0.000 1.088 176 I CA 1.591 62.581 61.300 -0.517 0.000 1.357 176 I CB -1.043 36.666 38.000 -0.484 0.000 1.051 176 I HN 0.404 nan 8.210 nan 0.000 0.409 177 T N 0.479 114.771 114.554 -0.438 0.000 2.580 177 T HA -0.274 4.075 4.350 -0.002 0.000 0.265 177 T C 1.852 176.263 174.700 -0.481 0.000 1.063 177 T CA 1.771 63.568 62.100 -0.505 0.000 1.170 177 T CB -0.228 68.300 68.868 -0.566 0.000 0.863 177 T HN 0.340 nan 8.240 nan 0.000 0.418 178 Q N -0.382 119.056 119.800 -0.603 0.000 2.133 178 Q HA -0.124 4.215 4.340 -0.002 0.000 0.208 178 Q C 1.591 177.155 176.000 -0.727 0.000 0.991 178 Q CA 1.806 57.146 55.803 -0.771 0.000 0.867 178 Q CB -0.213 27.788 28.738 -1.228 0.000 0.911 178 Q HN 0.520 nan 8.270 nan 0.000 0.417 179 F N -2.288 117.500 119.950 -0.270 0.000 2.678 179 F HA 0.161 4.687 4.527 -0.001 0.000 0.305 179 F C 0.086 175.902 175.800 0.026 0.000 1.090 179 F CA -0.944 56.980 58.000 -0.127 0.000 1.272 179 F CB -0.066 38.847 39.000 -0.145 0.000 1.060 179 F HN -0.017 nan 8.300 nan 0.000 0.576 180 Y N 1.232 121.535 120.300 0.005 0.000 2.620 180 Y HA 0.340 4.889 4.550 -0.001 0.000 0.330 180 Y C 1.398 177.308 175.900 0.017 0.000 1.186 180 Y CA 0.738 58.852 58.100 0.022 0.000 1.467 180 Y CB 0.455 38.870 38.460 -0.075 0.000 1.262 180 Y HN 0.360 nan 8.280 nan 0.000 0.550 181 G N 4.636 113.243 108.800 -0.321 0.000 2.179 181 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 181 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 181 G C 0.705 175.571 174.900 -0.056 0.000 0.977 181 G CA 0.671 45.668 45.100 -0.172 0.000 0.641 181 G HN 0.683 nan 8.290 nan 0.000 0.533 182 I N -0.021 120.552 120.570 0.004 0.000 3.196 182 I HA 0.350 4.519 4.170 -0.002 0.000 0.248 182 I C 1.074 177.181 176.117 -0.015 0.000 1.105 182 I CA 0.014 61.341 61.300 0.045 0.000 1.482 182 I CB 0.224 38.335 38.000 0.185 0.000 1.400 182 I HN 0.014 nan 8.210 nan 0.000 0.464 183 I N 1.724 122.280 120.570 -0.023 0.000 2.337 183 I HA 0.104 4.273 4.170 -0.002 0.000 0.291 183 I C 1.401 177.388 176.117 -0.217 0.000 1.046 183 I CA -0.057 61.108 61.300 -0.224 0.000 1.324 183 I CB 1.359 39.045 38.000 -0.523 0.000 1.409 183 I HN 0.222 nan 8.210 nan 0.000 0.494 184 G N 4.343 113.033 108.800 -0.184 0.000 2.422 184 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 184 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 184 G C 1.251 176.101 174.900 -0.084 0.000 1.146 184 G CA 0.181 45.207 45.100 -0.123 0.000 0.769 184 G HN 0.724 nan 8.290 nan 0.000 0.547 185 Q N -0.949 118.752 119.800 -0.165 0.000 2.368 185 Q HA -0.163 4.176 4.340 -0.002 0.000 0.210 185 Q C 1.757 177.871 176.000 0.189 0.000 0.982 185 Q CA 1.088 56.857 55.803 -0.056 0.000 0.884 185 Q CB -0.086 28.540 28.738 -0.188 0.000 0.933 185 Q HN 0.621 nan 8.270 nan 0.000 0.460 186 Y N -0.755 119.634 120.300 0.149 0.000 2.239 186 Y HA 0.043 4.592 4.550 -0.002 0.000 0.293 186 Y C 2.571 178.533 175.900 0.104 0.000 1.126 186 Y CA 1.069 59.272 58.100 0.173 0.000 1.128 186 Y CB -0.868 37.677 38.460 0.142 0.000 1.066 186 Y HN 0.001 nan 8.280 nan 0.000 0.516 187 T N 1.013 115.608 114.554 0.069 0.000 2.684 187 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 187 T C 1.743 176.473 174.700 0.050 0.000 1.032 187 T CA 1.935 63.924 62.100 -0.185 0.000 1.155 187 T CB -0.301 68.368 68.868 -0.333 0.000 0.857 187 T HN 0.297 nan 8.240 nan 0.000 0.457 188 N N 0.568 119.352 118.700 0.140 0.000 2.207 188 N HA 0.026 4.765 4.740 -0.002 0.000 0.182 188 N C 1.774 177.431 175.510 0.246 0.000 1.020 188 N CA 0.509 53.690 53.050 0.217 0.000 0.858 188 N CB -0.525 38.143 38.487 0.302 0.000 0.991 188 N HN 0.197 nan 8.380 nan 0.000 0.427 189 L N 2.046 123.475 121.223 0.344 0.000 1.944 189 L HA -0.117 4.222 4.340 -0.002 0.000 0.218 189 L C 2.133 179.046 176.870 0.070 0.000 1.075 189 L CA 1.543 56.464 54.840 0.136 0.000 0.767 189 L CB -1.209 41.062 42.059 0.354 0.000 0.890 189 L HN 0.143 nan 8.230 nan 0.000 0.434 190 L N -0.551 120.802 121.223 0.218 0.000 2.089 190 L HA -0.296 4.043 4.340 -0.002 0.000 0.213 190 L C 2.782 179.724 176.870 0.120 0.000 1.079 190 L CA 1.878 56.844 54.840 0.211 0.000 0.758 190 L CB -0.618 41.627 42.059 0.310 0.000 0.891 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 R N 0.421 120.993 120.500 0.119 0.000 2.127 191 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 191 R C 1.951 178.261 176.300 0.016 0.000 1.134 191 R CA 1.311 57.458 56.100 0.078 0.000 0.975 191 R CB -0.009 30.339 30.300 0.081 0.000 0.865 191 R HN 0.385 nan 8.270 nan 0.000 0.447 192 L N -0.578 120.619 121.223 -0.042 0.000 2.590 192 L HA 0.279 4.618 4.340 -0.002 0.000 0.227 192 L C 0.005 176.791 176.870 -0.140 0.000 1.099 192 L CA -0.263 54.516 54.840 -0.103 0.000 0.872 192 L CB 1.310 43.258 42.059 -0.185 0.000 1.088 192 L HN -0.041 nan 8.230 nan 0.000 0.479 193 V N -0.714 119.116 119.914 -0.140 0.000 3.077 193 V HA 0.389 4.508 4.120 -0.002 0.000 0.299 193 V C -1.782 174.215 176.094 -0.161 0.000 1.276 193 V CA -0.756 61.422 62.300 -0.203 0.000 0.993 193 V CB 2.986 34.603 31.823 -0.343 0.000 1.076 193 V HN -0.085 nan 8.190 nan 0.000 0.434 194 D N 3.188 123.461 120.400 -0.211 0.000 2.198 194 D HA 0.572 5.211 4.640 -0.002 0.000 0.247 194 D C -1.034 175.087 176.300 -0.297 0.000 1.010 194 D CA 0.235 54.133 54.000 -0.171 0.000 0.880 194 D CB 1.738 42.394 40.800 -0.239 0.000 1.209 194 D HN 0.295 nan 8.370 nan 0.000 0.451 195 F N 0.943 120.836 119.950 -0.096 0.000 2.450 195 F HA 0.346 4.872 4.527 -0.002 0.000 0.332 195 F C -0.208 175.524 175.800 -0.113 0.000 1.093 195 F CA -0.740 57.246 58.000 -0.024 0.000 1.003 195 F CB 1.031 40.117 39.000 0.144 0.000 1.151 195 F HN 0.144 nan 8.300 nan 0.000 0.474 196 Y N 2.096 122.583 120.300 0.311 0.000 2.342 196 Y HA 0.562 5.111 4.550 -0.002 0.000 0.338 196 Y C -0.458 175.395 175.900 -0.079 0.000 0.965 196 Y CA -1.091 57.152 58.100 0.239 0.000 1.159 196 Y CB 1.541 40.329 38.460 0.546 0.000 1.157 196 Y HN 0.179 nan 8.280 nan 0.000 0.486 197 V N 5.929 125.861 119.914 0.030 0.000 2.325 197 V HA 0.269 4.388 4.120 -0.002 0.000 0.280 197 V C -0.239 175.734 176.094 -0.201 0.000 1.016 197 V CA -0.854 61.343 62.300 -0.173 0.000 0.818 197 V CB 1.223 33.036 31.823 -0.017 0.000 1.019 197 V HN 0.794 nan 8.190 nan 0.000 0.434 198 M N 8.618 127.937 119.600 -0.468 0.000 2.108 198 M HA 0.369 4.848 4.480 -0.002 0.000 0.347 198 M C -1.678 174.544 176.300 -0.131 0.000 1.326 198 M CA -1.504 53.647 55.300 -0.249 0.000 1.126 198 M CB 1.774 34.206 32.600 -0.281 0.000 1.606 198 M HN 0.291 nan 8.290 nan 0.000 0.462 199 P HA 0.027 nan 4.420 nan 0.000 0.224 199 P C -0.452 176.793 177.300 -0.092 0.000 1.157 199 P CA 0.601 63.679 63.100 -0.038 0.000 0.799 199 P CB 0.262 31.967 31.700 0.009 0.000 0.809 200 V N 0.352 120.220 119.914 -0.077 0.000 2.501 200 V HA 0.084 4.203 4.120 -0.002 0.000 0.277 200 V C 1.277 177.354 176.094 -0.027 0.000 1.004 200 V CA -0.286 61.936 62.300 -0.130 0.000 0.862 200 V CB 1.637 33.297 31.823 -0.271 0.000 1.035 200 V HN -0.270 nan 8.190 nan 0.000 0.448 201 V N 2.303 122.230 119.914 0.023 0.000 2.323 201 V HA -0.069 4.050 4.120 -0.002 0.000 0.244 201 V C 1.544 177.693 176.094 0.091 0.000 1.041 201 V CA 1.749 64.110 62.300 0.101 0.000 1.025 201 V CB -0.256 31.670 31.823 0.173 0.000 0.656 201 V HN 0.853 nan 8.190 nan 0.000 0.451 202 N N 0.551 119.301 118.700 0.082 0.000 3.331 202 N HA 0.100 4.839 4.740 -0.002 0.000 0.303 202 N C 0.815 176.396 175.510 0.118 0.000 1.326 202 N CA 0.057 53.178 53.050 0.119 0.000 1.207 202 N CB 0.410 38.994 38.487 0.163 0.000 1.477 202 N HN 0.094 nan 8.380 nan 0.000 0.541 203 V N 0.550 120.506 119.914 0.071 0.000 2.282 203 V HA -0.267 3.852 4.120 -0.002 0.000 0.249 203 V C 1.467 177.573 176.094 0.020 0.000 1.057 203 V CA 1.881 64.196 62.300 0.025 0.000 1.032 203 V CB -0.318 31.519 31.823 0.023 0.000 0.645 203 V HN 0.474 nan 8.190 nan 0.000 0.447 204 D N 0.186 120.600 120.400 0.024 0.000 2.149 204 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 204 D C 2.081 178.397 176.300 0.026 0.000 0.990 204 D CA 1.630 55.612 54.000 -0.030 0.000 0.839 204 D CB -0.580 40.240 40.800 0.033 0.000 0.948 204 D HN 0.499 nan 8.370 nan 0.000 0.460 205 G N -0.498 108.388 108.800 0.144 0.000 2.425 205 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.213 205 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.213 205 G C 1.531 176.607 174.900 0.293 0.000 1.201 205 G CA 0.551 45.808 45.100 0.261 0.000 0.799 205 G HN 0.217 nan 8.290 nan 0.000 0.534 206 Y N 1.819 122.211 120.300 0.153 0.000 1.997 206 Y HA -0.327 4.221 4.550 -0.002 0.000 0.265 206 Y C 2.482 178.463 175.900 0.135 0.000 1.193 206 Y CA 2.492 60.665 58.100 0.121 0.000 1.106 206 Y CB -0.747 37.694 38.460 -0.032 0.000 0.940 206 Y HN 0.337 nan 8.280 nan 0.000 0.494 207 D N -1.499 118.914 120.400 0.022 0.000 2.149 207 D HA -0.309 4.330 4.640 -0.002 0.000 0.194 207 D C 2.068 178.392 176.300 0.040 0.000 1.001 207 D CA 1.878 55.835 54.000 -0.073 0.000 0.849 207 D CB -0.650 40.080 40.800 -0.116 0.000 0.939 207 D HN 0.529 nan 8.370 nan 0.000 0.449 208 Y N 0.541 120.789 120.300 -0.087 0.000 2.352 208 Y HA -0.138 4.411 4.550 -0.002 0.000 0.292 208 Y C 2.427 178.303 175.900 -0.040 0.000 1.136 208 Y CA 1.671 59.690 58.100 -0.135 0.000 1.227 208 Y CB -0.513 37.740 38.460 -0.344 0.000 0.991 208 Y HN 0.102 nan 8.280 nan 0.000 0.545 209 S N -1.458 114.284 115.700 0.071 0.000 2.368 209 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 209 S C 1.840 176.543 174.600 0.171 0.000 1.029 209 S CA 1.008 59.280 58.200 0.120 0.000 0.988 209 S CB -1.203 62.230 63.200 0.389 0.000 0.838 209 S HN 0.556 nan 8.310 nan 0.000 0.462 210 W N 2.241 123.558 121.300 0.028 0.000 2.332 210 W HA 0.118 4.777 4.660 -0.001 0.000 0.321 210 W C 2.788 179.286 176.519 -0.035 0.000 1.219 210 W CA 1.324 58.706 57.345 0.062 0.000 1.277 210 W CB -0.216 29.132 29.460 -0.186 0.000 1.161 210 W HN 0.284 nan 8.180 nan 0.000 0.476 211 K N -0.851 119.631 120.400 0.137 0.000 2.186 211 K HA -0.011 4.308 4.320 -0.002 0.000 0.202 211 K C 1.722 178.275 176.600 -0.078 0.000 1.052 211 K CA 1.002 57.320 56.287 0.051 0.000 0.965 211 K CB 0.105 32.638 32.500 0.055 0.000 0.746 211 K HN 0.063 nan 8.250 nan 0.000 0.457 212 K N -0.506 119.731 120.400 -0.272 0.000 2.639 212 K HA 0.066 4.385 4.320 -0.002 0.000 0.242 212 K C 0.108 176.472 176.600 -0.393 0.000 1.386 212 K CA -0.292 55.778 56.287 -0.362 0.000 0.780 212 K CB -0.025 32.203 32.500 -0.454 0.000 1.790 212 K HN -0.107 nan 8.250 nan 0.000 0.369 213 N N 1.964 120.266 118.700 -0.662 0.000 2.439 213 N HA 0.054 4.793 4.740 -0.002 0.000 0.249 213 N C 0.318 175.712 175.510 -0.194 0.000 1.003 213 N CA 0.088 52.953 53.050 -0.308 0.000 0.942 213 N CB 1.476 39.899 38.487 -0.105 0.000 1.115 213 N HN 0.039 nan 8.380 nan 0.000 0.505 214 R N 3.711 124.093 120.500 -0.197 0.000 2.235 214 R HA 0.166 4.505 4.340 -0.002 0.000 0.213 214 R C 0.777 176.932 176.300 -0.242 0.000 1.059 214 R CA 1.348 57.291 56.100 -0.262 0.000 0.997 214 R CB 0.037 30.085 30.300 -0.421 0.000 0.884 214 R HN 0.575 nan 8.270 nan 0.000 0.462 215 M N -0.533 118.988 119.600 -0.133 0.000 2.505 215 M HA 0.103 4.582 4.480 -0.002 0.000 0.230 215 M C -0.107 176.189 176.300 -0.007 0.000 1.153 215 M CA -0.482 54.756 55.300 -0.103 0.000 0.997 215 M CB -0.897 31.724 32.600 0.034 0.000 1.606 215 M HN 0.138 nan 8.290 nan 0.000 0.481 216 W N 2.272 123.523 121.300 -0.082 0.000 2.137 216 W HA 0.054 4.713 4.660 -0.002 0.000 0.344 216 W C 1.121 177.633 176.519 -0.012 0.000 1.286 216 W CA 0.546 57.911 57.345 0.034 0.000 1.240 216 W CB 0.827 30.401 29.460 0.189 0.000 1.141 216 W HN 0.327 nan 8.180 nan 0.000 0.579 217 R N 2.236 122.481 120.500 -0.426 0.000 2.573 217 R HA 0.104 4.443 4.340 -0.002 0.000 0.224 217 R C 0.375 176.645 176.300 -0.049 0.000 0.904 217 R CA -0.011 55.977 56.100 -0.187 0.000 0.995 217 R CB 0.270 30.393 30.300 -0.296 0.000 1.430 217 R HN 0.305 nan 8.270 nan 0.000 0.631 218 K N 1.119 121.264 120.400 -0.425 0.000 2.318 218 K HA 0.108 4.427 4.320 -0.002 0.000 0.243 218 K C 0.248 177.115 176.600 0.445 0.000 1.047 218 K CA -0.663 55.641 56.287 0.027 0.000 0.937 218 K CB 0.153 32.585 32.500 -0.113 0.000 1.225 218 K HN -0.054 nan 8.250 nan 0.000 0.506 219 N N 0.801 119.688 118.700 0.312 0.000 2.253 219 N HA -0.043 4.696 4.740 -0.002 0.000 0.250 219 N C 0.306 175.963 175.510 0.244 0.000 1.292 219 N CA 0.603 53.790 53.050 0.228 0.000 0.871 219 N CB 0.388 38.918 38.487 0.072 0.000 1.013 219 N HN 0.304 nan 8.380 nan 0.000 0.457 220 R N -0.797 119.705 120.500 0.002 0.000 2.600 220 R HA 0.139 4.478 4.340 -0.002 0.000 0.392 220 R C -0.419 175.645 176.300 -0.393 0.000 1.032 220 R CA -0.225 55.799 56.100 -0.127 0.000 1.139 220 R CB -0.730 29.478 30.300 -0.154 0.000 1.400 220 R HN 0.538 nan 8.270 nan 0.000 0.566 221 S N 1.240 116.506 115.700 -0.723 0.000 2.505 221 S HA 0.390 4.859 4.470 -0.002 0.000 0.276 221 S C 0.035 174.124 174.600 -0.853 0.000 1.274 221 S CA -0.640 56.570 58.200 -1.649 0.000 1.053 221 S CB 0.083 62.468 63.200 -1.358 0.000 0.919 221 S HN 0.287 nan 8.310 nan 0.000 0.490 222 F N 2.299 121.713 119.950 -0.893 0.000 2.507 222 F HA 0.822 5.348 4.527 -0.001 0.000 0.325 222 F C -1.440 174.141 175.800 -0.364 0.000 1.116 222 F CA -1.324 56.414 58.000 -0.437 0.000 0.930 222 F CB 0.825 39.717 39.000 -0.180 0.000 1.146 222 F HN 0.479 nan 8.300 nan 0.000 0.447 223 Y N 2.660 123.013 120.300 0.087 0.000 2.772 223 Y HA 0.731 5.280 4.550 -0.002 0.000 0.324 223 Y C 1.422 177.383 175.900 0.102 0.000 1.169 223 Y CA -0.678 57.433 58.100 0.017 0.000 1.198 223 Y CB 0.560 39.072 38.460 0.086 0.000 1.402 223 Y HN 0.915 nan 8.280 nan 0.000 0.577 224 A N 0.879 123.869 122.820 0.283 0.000 2.977 224 A HA -0.316 4.003 4.320 -0.002 0.000 0.202 224 A C 1.003 178.682 177.584 0.158 0.000 0.949 224 A CA 2.320 54.464 52.037 0.178 0.000 1.099 224 A CB -1.235 17.845 19.000 0.133 0.000 0.716 224 A HN 0.825 nan 8.150 nan 0.000 0.540 225 N N 0.868 119.636 118.700 0.113 0.000 2.410 225 N HA 0.150 4.889 4.740 -0.002 0.000 0.231 225 N C -1.095 174.435 175.510 0.034 0.000 1.172 225 N CA -0.042 53.039 53.050 0.051 0.000 0.849 225 N CB -0.320 38.191 38.487 0.040 0.000 1.116 225 N HN 0.406 nan 8.380 nan 0.000 0.485 226 N N -0.204 118.550 118.700 0.090 0.000 2.472 226 N HA 0.082 4.822 4.740 -0.002 0.000 0.277 226 N C 0.714 176.245 175.510 0.035 0.000 1.081 226 N CA -0.159 52.942 53.050 0.086 0.000 0.973 226 N CB 0.653 39.203 38.487 0.107 0.000 1.105 226 N HN 0.221 nan 8.380 nan 0.000 0.470 227 H N -0.374 118.690 119.070 -0.011 0.000 2.495 227 H HA 0.147 4.702 4.556 -0.001 0.000 0.287 227 H C 0.132 175.441 175.328 -0.031 0.000 1.033 227 H CA 0.606 56.642 56.048 -0.019 0.000 1.307 227 H CB 0.335 30.080 29.762 -0.028 0.000 1.401 227 H HN 0.392 nan 8.280 nan 0.000 0.555 228 c N -0.065 118.584 118.600 0.082 0.000 2.771 228 c HA 0.540 5.109 4.570 -0.002 0.000 0.333 228 c C 0.463 174.593 174.090 0.067 0.000 1.267 228 c CA -1.084 55.277 56.329 0.054 0.000 1.721 228 c CB 1.562 44.090 42.510 0.031 0.000 2.222 228 c HN 0.220 nan 8.230 nan 0.000 0.485 229 I N 1.477 122.117 120.570 0.117 0.000 2.676 229 I HA 0.711 4.880 4.170 -0.002 0.000 0.309 229 I C 0.606 176.882 176.117 0.265 0.000 0.990 229 I CA 0.479 61.875 61.300 0.159 0.000 1.168 229 I CB 1.092 39.141 38.000 0.082 0.000 1.343 229 I HN 0.987 nan 8.210 nan 0.000 0.482 230 G N 2.418 111.345 108.800 0.212 0.000 2.587 230 G HA2 0.041 4.000 3.960 -0.002 0.000 0.686 230 G HA3 0.041 4.000 3.960 -0.002 0.000 0.686 230 G C -0.872 174.174 174.900 0.242 0.000 1.236 230 G CA -0.938 44.311 45.100 0.248 0.000 0.820 230 G HN 0.668 nan 8.290 nan 0.000 0.645 231 T N 0.523 115.189 114.554 0.186 0.000 2.916 231 T HA 0.513 4.862 4.350 -0.002 0.000 0.305 231 T C -1.153 173.619 174.700 0.120 0.000 1.119 231 T CA -0.456 61.747 62.100 0.172 0.000 1.008 231 T CB 2.035 70.939 68.868 0.060 0.000 1.129 231 T HN 0.777 nan 8.240 nan 0.000 0.480 232 D N 2.511 122.977 120.400 0.110 0.000 2.374 232 D HA 0.162 4.801 4.640 -0.002 0.000 0.240 232 D C 1.289 177.686 176.300 0.162 0.000 1.229 232 D CA -0.340 53.756 54.000 0.160 0.000 0.895 232 D CB 0.387 41.283 40.800 0.159 0.000 1.046 232 D HN 0.433 nan 8.370 nan 0.000 0.498 233 L N 3.130 124.446 121.223 0.156 0.000 2.349 233 L HA -0.163 4.176 4.340 -0.002 0.000 0.220 233 L C 1.488 178.470 176.870 0.186 0.000 1.130 233 L CA 0.613 55.504 54.840 0.085 0.000 0.791 233 L CB -0.276 41.830 42.059 0.078 0.000 0.918 233 L HN 0.295 nan 8.230 nan 0.000 0.444 234 N N -0.180 118.693 118.700 0.287 0.000 2.276 234 N HA -0.007 4.732 4.740 -0.002 0.000 0.212 234 N C 0.972 176.699 175.510 0.362 0.000 1.127 234 N CA 0.202 53.500 53.050 0.413 0.000 0.834 234 N CB 0.280 38.991 38.487 0.373 0.000 1.014 234 N HN 0.057 nan 8.380 nan 0.000 0.491 235 R N -0.907 119.745 120.500 0.253 0.000 2.535 235 R HA 0.268 4.607 4.340 -0.002 0.000 0.323 235 R C 0.612 177.034 176.300 0.203 0.000 0.979 235 R CA -0.115 56.089 56.100 0.173 0.000 1.120 235 R CB -0.399 29.931 30.300 0.050 0.000 1.306 235 R HN 0.291 nan 8.270 nan 0.000 0.540 236 N N -0.113 118.678 118.700 0.150 0.000 2.388 236 N HA 0.105 4.844 4.740 -0.002 0.000 0.176 236 N C -0.311 175.163 175.510 -0.060 0.000 1.062 236 N CA -0.045 53.046 53.050 0.068 0.000 0.895 236 N CB 0.385 38.765 38.487 -0.178 0.000 1.018 236 N HN -0.074 nan 8.380 nan 0.000 0.456 237 F N 1.478 121.433 119.950 0.008 0.000 2.553 237 F HA 0.135 4.661 4.527 -0.002 0.000 0.356 237 F C 0.966 176.689 175.800 -0.128 0.000 1.142 237 F CA -0.635 57.234 58.000 -0.219 0.000 1.322 237 F CB 0.534 39.418 39.000 -0.194 0.000 1.126 237 F HN -0.082 nan 8.300 nan 0.000 0.599 238 A N 3.125 125.835 122.820 -0.184 0.000 2.415 238 A HA 0.559 4.878 4.320 -0.002 0.000 0.309 238 A C -0.396 177.271 177.584 0.138 0.000 1.356 238 A CA -0.264 51.718 52.037 -0.092 0.000 0.998 238 A CB -0.475 18.423 19.000 -0.170 0.000 1.145 238 A HN 0.638 nan 8.150 nan 0.000 0.545 239 S N 1.361 117.158 115.700 0.162 0.000 2.634 239 S HA 0.393 4.862 4.470 -0.002 0.000 0.296 239 S C 0.766 175.245 174.600 -0.201 0.000 1.104 239 S CA -0.874 57.353 58.200 0.044 0.000 0.920 239 S CB 1.780 65.043 63.200 0.105 0.000 1.111 239 S HN 0.672 nan 8.310 nan 0.000 0.493 240 K N -0.121 119.860 120.400 -0.697 0.000 2.585 240 K HA -0.026 4.293 4.320 -0.002 0.000 0.194 240 K C -0.246 176.015 176.600 -0.566 0.000 1.037 240 K CA 1.016 56.894 56.287 -0.682 0.000 0.964 240 K CB -0.142 31.886 32.500 -0.787 0.000 0.787 240 K HN 0.577 nan 8.250 nan 0.000 0.488 241 H N -1.715 117.230 119.070 -0.209 0.000 2.825 241 H HA 0.032 4.587 4.556 -0.002 0.000 0.226 241 H C -1.332 174.064 175.328 0.113 0.000 1.414 241 H CA -1.028 55.043 56.048 0.037 0.000 1.198 241 H CB 0.075 29.910 29.762 0.122 0.000 2.013 241 H HN 0.154 nan 8.280 nan 0.000 0.530 242 W N 1.095 122.427 121.300 0.053 0.000 2.435 242 W HA -0.067 4.592 4.660 -0.001 0.000 0.337 242 W C 0.918 177.472 176.519 0.058 0.000 1.300 242 W CA 0.928 58.300 57.345 0.045 0.000 1.298 242 W CB 0.185 29.653 29.460 0.014 0.000 1.217 242 W HN 0.680 nan 8.180 nan 0.000 0.565 243 c N 4.150 122.353 118.600 -0.660 0.000 4.358 243 c HA -0.254 4.315 4.570 -0.002 0.000 0.287 243 c C 1.120 175.046 174.090 -0.273 0.000 1.414 243 c CA 0.937 56.836 56.329 -0.717 0.000 1.949 243 c CB -2.516 39.176 42.510 -1.364 0.000 1.274 243 c HN 0.816 nan 8.230 nan 0.000 0.793 244 E N 0.009 120.137 120.200 -0.120 0.000 3.466 244 E HA 0.246 4.595 4.350 -0.002 0.000 0.265 244 E C 0.251 176.811 176.600 -0.066 0.000 1.291 244 E CA -0.621 55.741 56.400 -0.064 0.000 1.226 244 E CB 0.135 29.813 29.700 -0.036 0.000 1.404 244 E HN 0.622 nan 8.360 nan 0.000 0.697 245 E N -0.172 119.996 120.200 -0.053 0.000 2.966 245 E HA -0.155 4.194 4.350 -0.002 0.000 0.254 245 E C 0.323 176.908 176.600 -0.025 0.000 0.923 245 E CA 1.013 57.388 56.400 -0.042 0.000 0.960 245 E CB -0.384 29.294 29.700 -0.036 0.000 0.901 245 E HN 0.702 nan 8.360 nan 0.000 0.525 246 G N 2.190 110.964 108.800 -0.042 0.000 2.176 246 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.232 246 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.232 246 G C -0.040 174.833 174.900 -0.044 0.000 0.986 246 G CA -0.046 45.033 45.100 -0.034 0.000 0.643 246 G HN 0.967 nan 8.290 nan 0.000 0.522 247 A N -0.306 122.465 122.820 -0.082 0.000 2.371 247 A HA 0.860 5.179 4.320 -0.002 0.000 0.311 247 A C 0.022 177.537 177.584 -0.116 0.000 1.068 247 A CA 0.549 52.515 52.037 -0.118 0.000 0.744 247 A CB 1.743 20.606 19.000 -0.227 0.000 1.239 247 A HN 1.267 nan 8.150 nan 0.000 0.435 248 S N 0.652 116.313 115.700 -0.066 0.000 2.499 248 S HA 0.343 4.812 4.470 -0.002 0.000 0.279 248 S C 1.351 175.971 174.600 0.033 0.000 1.219 248 S CA 0.125 58.307 58.200 -0.029 0.000 1.062 248 S CB 0.591 63.780 63.200 -0.018 0.000 0.978 248 S HN 1.393 nan 8.310 nan 0.000 0.489 249 S N 3.146 118.857 115.700 0.018 0.000 2.607 249 S HA 0.051 4.520 4.470 -0.002 0.000 0.224 249 S C 0.714 175.412 174.600 0.162 0.000 0.969 249 S CA -0.093 58.172 58.200 0.108 0.000 0.927 249 S CB -0.114 63.111 63.200 0.043 0.000 0.772 249 S HN 0.502 nan 8.310 nan 0.000 0.533 250 S N 1.699 117.428 115.700 0.048 0.000 2.475 250 S HA 0.378 4.847 4.470 -0.002 0.000 0.281 250 S C 1.205 175.614 174.600 -0.319 0.000 1.198 250 S CA -0.144 57.996 58.200 -0.100 0.000 1.063 250 S CB 1.131 64.280 63.200 -0.084 0.000 0.972 250 S HN 0.524 nan 8.310 nan 0.000 0.486 251 S N 3.533 118.838 115.700 -0.658 0.000 2.474 251 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 251 S C 1.597 175.952 174.600 -0.407 0.000 0.997 251 S CA 0.865 58.428 58.200 -1.063 0.000 0.949 251 S CB -0.715 62.034 63.200 -0.752 0.000 0.766 251 S HN 0.767 nan 8.310 nan 0.000 0.517 252 c N 1.283 119.748 118.600 -0.225 0.000 2.533 252 c HA 0.356 4.925 4.570 -0.002 0.000 0.272 252 c C 1.753 175.782 174.090 -0.103 0.000 1.371 252 c CA -0.217 56.041 56.329 -0.118 0.000 1.758 252 c CB -1.224 41.232 42.510 -0.091 0.000 1.972 252 c HN 0.667 nan 8.230 nan 0.000 0.522 253 S N 1.229 116.868 115.700 -0.100 0.000 2.560 253 S HA -0.010 4.459 4.470 -0.002 0.000 0.284 253 S C 1.114 175.676 174.600 -0.063 0.000 1.327 253 S CA 0.110 58.268 58.200 -0.069 0.000 1.055 253 S CB 0.382 63.556 63.200 -0.043 0.000 0.868 253 S HN 0.467 nan 8.310 nan 0.000 0.506 254 E N 2.091 122.236 120.200 -0.091 0.000 2.516 254 E HA -0.041 4.308 4.350 -0.002 0.000 0.199 254 E C 0.818 177.380 176.600 -0.062 0.000 1.069 254 E CA 0.643 56.968 56.400 -0.126 0.000 0.876 254 E CB -0.199 29.411 29.700 -0.149 0.000 0.843 254 E HN 0.774 nan 8.360 nan 0.000 0.530 255 T N -1.693 112.850 114.554 -0.019 0.000 3.313 255 T HA 0.075 4.424 4.350 -0.002 0.000 0.263 255 T C -0.106 174.636 174.700 0.070 0.000 0.983 255 T CA -0.690 61.417 62.100 0.013 0.000 0.963 255 T CB -0.631 68.219 68.868 -0.031 0.000 1.141 255 T HN -0.070 nan 8.240 nan 0.000 0.526 256 Y N 2.469 122.739 120.300 -0.050 0.000 2.605 256 Y HA 0.235 4.784 4.550 -0.002 0.000 0.336 256 Y C 1.636 177.518 175.900 -0.030 0.000 1.111 256 Y CA -1.973 56.104 58.100 -0.038 0.000 1.422 256 Y CB -0.119 38.340 38.460 -0.002 0.000 1.193 256 Y HN 0.592 nan 8.280 nan 0.000 0.526 257 c N 3.351 121.759 118.600 -0.320 0.000 2.419 257 c HA 0.439 5.008 4.570 -0.002 0.000 0.281 257 c C 1.348 175.256 174.090 -0.304 0.000 1.336 257 c CA 0.322 56.401 56.329 -0.417 0.000 1.770 257 c CB -1.599 40.369 42.510 -0.904 0.000 1.929 257 c HN 1.249 nan 8.230 nan 0.000 0.509 258 G N -0.035 108.243 108.800 -0.871 0.000 2.362 258 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.517 258 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.517 258 G C -0.079 174.487 174.900 -0.557 0.000 1.256 258 G CA -0.160 44.540 45.100 -0.667 0.000 1.027 258 G HN 0.223 nan 8.290 nan 0.000 0.491 259 L N -0.011 121.003 121.223 -0.348 0.000 2.027 259 L HA 0.298 4.637 4.340 -0.002 0.000 0.206 259 L C 1.174 178.088 176.870 0.073 0.000 1.074 259 L CA 2.134 56.857 54.840 -0.195 0.000 0.745 259 L CB -0.342 41.423 42.059 -0.490 0.000 0.898 259 L HN 0.811 nan 8.230 nan 0.000 0.433 260 Y N -5.952 114.290 120.300 -0.096 0.000 2.641 260 Y HA 0.464 5.012 4.550 -0.002 0.000 0.333 260 Y C -2.898 172.622 175.900 -0.634 0.000 1.174 260 Y CA -3.049 54.762 58.100 -0.481 0.000 1.057 260 Y CB -0.059 38.171 38.460 -0.383 0.000 1.322 260 Y HN -0.314 nan 8.280 nan 0.000 0.457 261 P HA -0.043 nan 4.420 nan 0.000 0.255 261 P C -0.529 176.601 177.300 -0.283 0.000 1.161 261 P CA 1.562 64.231 63.100 -0.718 0.000 0.768 261 P CB 0.138 31.380 31.700 -0.763 0.000 0.746 262 E N 0.380 120.387 120.200 -0.321 0.000 2.868 262 E HA -0.238 4.111 4.350 -0.002 0.000 0.278 262 E C 1.037 177.469 176.600 -0.278 0.000 1.009 262 E CA 0.771 56.988 56.400 -0.305 0.000 0.856 262 E CB -1.953 27.595 29.700 -0.254 0.000 1.428 262 E HN 0.661 nan 8.360 nan 0.000 0.423 263 S N -0.078 115.276 115.700 -0.576 0.000 2.356 263 S HA -0.155 4.314 4.470 -0.002 0.000 0.223 263 S C 0.873 175.300 174.600 -0.288 0.000 1.032 263 S CA 0.797 58.471 58.200 -0.878 0.000 1.005 263 S CB 0.013 62.416 63.200 -1.329 0.000 0.867 263 S HN 0.216 nan 8.310 nan 0.000 0.449 264 E N 3.258 123.341 120.200 -0.194 0.000 2.415 264 E HA 0.155 4.504 4.350 -0.002 0.000 0.260 264 E C -1.614 174.959 176.600 -0.045 0.000 1.016 264 E CA -2.362 54.008 56.400 -0.050 0.000 0.924 264 E CB 0.260 29.919 29.700 -0.069 0.000 0.961 264 E HN 0.341 nan 8.360 nan 0.000 0.459 265 P HA -0.117 nan 4.420 nan 0.000 0.221 265 P C 0.526 177.836 177.300 0.016 0.000 1.150 265 P CA 0.962 64.088 63.100 0.045 0.000 0.800 265 P CB 0.580 32.344 31.700 0.108 0.000 0.787 266 E N 0.194 120.410 120.200 0.027 0.000 2.051 266 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 266 E C 2.186 178.770 176.600 -0.026 0.000 0.991 266 E CA 1.036 57.452 56.400 0.028 0.000 0.799 266 E CB -1.354 28.380 29.700 0.058 0.000 0.748 266 E HN 0.011 nan 8.360 nan 0.000 0.449 267 V N 1.039 120.862 119.914 -0.151 0.000 2.407 267 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 267 V C 2.170 178.073 176.094 -0.318 0.000 1.055 267 V CA 1.691 63.746 62.300 -0.409 0.000 1.049 267 V CB -0.427 30.963 31.823 -0.721 0.000 0.662 267 V HN 0.128 nan 8.190 nan 0.000 0.455 268 K N 0.913 121.198 120.400 -0.191 0.000 1.978 268 K HA -0.122 4.197 4.320 -0.002 0.000 0.214 268 K C 2.219 178.796 176.600 -0.039 0.000 1.049 268 K CA 1.809 58.026 56.287 -0.117 0.000 0.939 268 K CB -1.090 31.376 32.500 -0.057 0.000 0.721 268 K HN 0.347 nan 8.250 nan 0.000 0.441 269 A N 0.154 122.972 122.820 -0.004 0.000 1.894 269 A HA -0.275 4.044 4.320 -0.002 0.000 0.220 269 A C 2.403 180.049 177.584 0.102 0.000 1.237 269 A CA 2.666 54.727 52.037 0.039 0.000 0.660 269 A CB -1.313 17.700 19.000 0.021 0.000 0.835 269 A HN 0.163 nan 8.150 nan 0.000 0.461 270 V N -0.689 119.297 119.914 0.120 0.000 2.261 270 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 270 V C 3.063 179.244 176.094 0.145 0.000 1.047 270 V CA 2.267 64.674 62.300 0.178 0.000 1.015 270 V CB -1.241 30.794 31.823 0.354 0.000 0.642 270 V HN 0.710 nan 8.190 nan 0.000 0.446 271 A N -0.739 122.140 122.820 0.098 0.000 1.873 271 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 271 A C 2.483 180.178 177.584 0.186 0.000 1.186 271 A CA 2.083 54.186 52.037 0.111 0.000 0.616 271 A CB -0.794 18.002 19.000 -0.340 0.000 0.823 271 A HN 0.489 nan 8.150 nan 0.000 0.442 272 S N -0.898 114.864 115.700 0.103 0.000 2.365 272 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 272 S C 1.681 176.351 174.600 0.117 0.000 1.039 272 S CA 1.721 59.980 58.200 0.098 0.000 1.033 272 S CB -0.588 62.654 63.200 0.071 0.000 0.887 272 S HN 0.618 nan 8.310 nan 0.000 0.447 273 F N 1.983 121.930 119.950 -0.005 0.000 2.095 273 F HA -0.135 4.390 4.527 -0.002 0.000 0.298 273 F C 1.880 177.638 175.800 -0.070 0.000 1.104 273 F CA 1.289 59.268 58.000 -0.036 0.000 1.232 273 F CB -0.449 38.531 39.000 -0.034 0.000 0.987 273 F HN 0.106 nan 8.300 nan 0.000 0.475 274 L N 0.015 121.221 121.223 -0.028 0.000 1.976 274 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 274 L C 2.760 179.543 176.870 -0.145 0.000 1.071 274 L CA 1.678 56.429 54.840 -0.148 0.000 0.746 274 L CB -0.664 41.394 42.059 -0.002 0.000 0.890 274 L HN 0.008 nan 8.230 nan 0.000 0.432 275 R N -0.489 120.009 120.500 -0.003 0.000 2.119 275 R HA -0.274 4.065 4.340 -0.002 0.000 0.246 275 R C 2.378 178.625 176.300 -0.088 0.000 1.146 275 R CA 1.970 58.054 56.100 -0.026 0.000 0.962 275 R CB -0.481 29.857 30.300 0.063 0.000 0.863 275 R HN 0.305 nan 8.270 nan 0.000 0.442 276 R N 0.641 121.068 120.500 -0.121 0.000 2.105 276 R HA -0.088 4.251 4.340 -0.002 0.000 0.239 276 R C 0.680 176.865 176.300 -0.192 0.000 1.135 276 R CA 1.608 57.622 56.100 -0.142 0.000 0.967 276 R CB 0.054 30.259 30.300 -0.158 0.000 0.861 276 R HN 0.233 nan 8.270 nan 0.000 0.442 277 N N 0.350 118.867 118.700 -0.305 0.000 2.328 277 N HA 0.033 4.772 4.740 -0.002 0.000 0.247 277 N C 0.828 176.241 175.510 -0.162 0.000 1.165 277 N CA -0.017 52.869 53.050 -0.274 0.000 0.873 277 N CB 0.675 38.852 38.487 -0.516 0.000 1.125 277 N HN 0.293 nan 8.380 nan 0.000 0.513 278 I N 0.870 121.360 120.570 -0.134 0.000 2.394 278 I HA -0.185 3.984 4.170 -0.002 0.000 0.251 278 I C 1.187 177.263 176.117 -0.067 0.000 1.136 278 I CA 1.209 62.444 61.300 -0.109 0.000 1.425 278 I CB 0.146 38.072 38.000 -0.122 0.000 1.079 278 I HN 0.154 nan 8.210 nan 0.000 0.425 279 N N -0.160 118.509 118.700 -0.052 0.000 2.494 279 N HA -0.163 4.576 4.740 -0.002 0.000 0.182 279 N C 1.455 176.962 175.510 -0.004 0.000 1.076 279 N CA 0.371 53.403 53.050 -0.031 0.000 0.908 279 N CB 0.217 38.687 38.487 -0.029 0.000 0.967 279 N HN 0.317 nan 8.380 nan 0.000 0.449 280 Q N 0.539 120.345 119.800 0.011 0.000 2.200 280 Q HA 0.169 4.508 4.340 -0.002 0.000 0.197 280 Q C 0.097 176.145 176.000 0.081 0.000 0.953 280 Q CA 0.309 56.142 55.803 0.051 0.000 0.851 280 Q CB 0.057 28.849 28.738 0.089 0.000 0.938 280 Q HN 0.192 nan 8.270 nan 0.000 0.488 281 I N 2.001 122.630 120.570 0.099 0.000 2.741 281 I HA -0.144 4.025 4.170 -0.002 0.000 0.288 281 I C 0.946 177.123 176.117 0.099 0.000 1.192 281 I CA 0.820 62.203 61.300 0.140 0.000 1.426 281 I CB 0.493 38.572 38.000 0.133 0.000 1.367 281 I HN 0.022 nan 8.210 nan 0.000 0.563 282 K N 5.376 125.848 120.400 0.121 0.000 2.402 282 K HA 0.550 4.869 4.320 -0.002 0.000 0.203 282 K C -0.132 176.614 176.600 0.243 0.000 1.077 282 K CA 0.085 56.460 56.287 0.147 0.000 1.051 282 K CB 0.845 33.417 32.500 0.120 0.000 0.907 282 K HN 0.610 nan 8.250 nan 0.000 0.554 283 A N 0.627 123.594 122.820 0.245 0.000 2.606 283 A HA 0.641 4.960 4.320 -0.002 0.000 0.293 283 A C -2.133 175.697 177.584 0.409 0.000 1.082 283 A CA -0.680 51.558 52.037 0.336 0.000 0.685 283 A CB 1.270 20.457 19.000 0.311 0.000 1.284 283 A HN 0.162 nan 8.150 nan 0.000 0.408 284 Y N 1.089 121.576 120.300 0.312 0.000 2.361 284 Y HA 0.725 5.274 4.550 -0.002 0.000 0.328 284 Y C -1.612 174.531 175.900 0.404 0.000 1.044 284 Y CA -0.671 57.655 58.100 0.376 0.000 1.085 284 Y CB 1.254 39.848 38.460 0.223 0.000 1.194 284 Y HN 0.606 nan 8.280 nan 0.000 0.438 285 I N 5.134 125.657 120.570 -0.079 0.000 2.436 285 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 285 I C -0.612 175.370 176.117 -0.224 0.000 1.010 285 I CA -0.820 60.471 61.300 -0.015 0.000 1.098 285 I CB 2.139 40.190 38.000 0.086 0.000 1.266 285 I HN 0.580 nan 8.210 nan 0.000 0.434 286 S N 7.432 123.111 115.700 -0.035 0.000 2.474 286 S HA 0.544 5.013 4.470 -0.002 0.000 0.321 286 S C -0.245 174.494 174.600 0.232 0.000 1.080 286 S CA -0.823 57.434 58.200 0.094 0.000 1.106 286 S CB 0.431 63.838 63.200 0.344 0.000 0.984 286 S HN 0.365 nan 8.310 nan 0.000 0.464 287 M N 5.484 125.128 119.600 0.075 0.000 2.185 287 M HA 0.424 4.903 4.480 -0.002 0.000 0.357 287 M C 0.312 176.621 176.300 0.015 0.000 1.260 287 M CA 0.240 55.570 55.300 0.051 0.000 1.124 287 M CB 0.132 32.717 32.600 -0.024 0.000 1.600 287 M HN 0.699 nan 8.290 nan 0.000 0.467 288 H N -0.322 118.817 119.070 0.115 0.000 3.199 288 H HA 0.695 5.250 4.556 -0.002 0.000 0.292 288 H C -0.524 174.919 175.328 0.191 0.000 1.600 288 H CA -0.426 55.732 56.048 0.182 0.000 1.235 288 H CB 2.105 31.989 29.762 0.204 0.000 1.839 288 H HN 0.711 nan 8.280 nan 0.000 0.623 289 S N -0.673 115.266 115.700 0.399 0.000 2.843 289 S HA 0.259 4.728 4.470 -0.002 0.000 0.301 289 S C -0.970 173.757 174.600 0.212 0.000 1.206 289 S CA -0.638 57.743 58.200 0.302 0.000 0.875 289 S CB -0.011 63.382 63.200 0.321 0.000 1.248 289 S HN 0.592 nan 8.310 nan 0.000 0.555 290 Y N 0.757 121.056 120.300 -0.002 0.000 3.042 290 Y HA 0.364 4.913 4.550 -0.002 0.000 0.350 290 Y C 1.023 176.863 175.900 -0.099 0.000 1.277 290 Y CA 0.798 58.831 58.100 -0.112 0.000 1.472 290 Y CB -0.291 38.025 38.460 -0.241 0.000 1.308 290 Y HN 0.893 nan 8.280 nan 0.000 0.659 291 S N -1.615 114.095 115.700 0.016 0.000 2.693 291 S HA -0.172 4.297 4.470 -0.002 0.000 0.178 291 S C -0.326 174.039 174.600 -0.392 0.000 0.664 291 S CA 0.100 58.190 58.200 -0.182 0.000 1.238 291 S CB -0.925 62.167 63.200 -0.180 0.000 0.833 291 S HN 0.837 nan 8.310 nan 0.000 0.431 292 Q N 1.743 121.302 119.800 -0.401 0.000 2.453 292 Q HA -0.191 4.148 4.340 -0.002 0.000 0.350 292 Q C -0.970 174.664 176.000 -0.610 0.000 1.447 292 Q CA 0.910 56.260 55.803 -0.754 0.000 0.968 292 Q CB -1.303 26.868 28.738 -0.946 0.000 1.175 292 Q HN 0.637 nan 8.270 nan 0.000 0.354 293 H N 0.299 119.314 119.070 -0.093 0.000 2.690 293 H HA 0.644 5.199 4.556 -0.002 0.000 0.368 293 H C -0.129 175.307 175.328 0.180 0.000 1.150 293 H CA -0.859 55.212 56.048 0.039 0.000 1.174 293 H CB 1.796 31.535 29.762 -0.039 0.000 1.684 293 H HN 0.469 nan 8.280 nan 0.000 0.538 294 I N 1.913 122.701 120.570 0.362 0.000 2.433 294 I HA 0.559 4.728 4.170 -0.002 0.000 0.292 294 I C -1.309 174.975 176.117 0.278 0.000 1.001 294 I CA -0.634 60.841 61.300 0.291 0.000 1.119 294 I CB 1.012 39.145 38.000 0.223 0.000 1.289 294 I HN 0.176 nan 8.210 nan 0.000 0.438 295 V N 7.048 127.108 119.914 0.244 0.000 3.078 295 V HA 0.671 4.790 4.120 -0.002 0.000 0.311 295 V C -0.767 175.431 176.094 0.173 0.000 1.138 295 V CA -0.577 61.739 62.300 0.027 0.000 1.007 295 V CB 1.982 33.742 31.823 -0.104 0.000 1.045 295 V HN 0.808 nan 8.190 nan 0.000 0.432 296 F N 0.211 120.171 119.950 0.017 0.000 2.686 296 F HA 0.866 5.392 4.527 -0.002 0.000 0.311 296 F C -3.026 172.642 175.800 -0.220 0.000 1.128 296 F CA -2.915 55.004 58.000 -0.135 0.000 0.946 296 F CB 0.798 39.658 39.000 -0.234 0.000 1.336 296 F HN 0.291 nan 8.300 nan 0.000 0.457 297 P HA -0.186 nan 4.420 nan 0.000 0.273 297 P C -1.394 175.780 177.300 -0.211 0.000 1.159 297 P CA 1.197 64.081 63.100 -0.360 0.000 0.756 297 P CB -0.196 30.868 31.700 -1.059 0.000 0.753 298 Y N -0.740 119.469 120.300 -0.152 0.000 2.997 298 Y HA -0.144 4.405 4.550 -0.002 0.000 0.116 298 Y C 0.974 176.745 175.900 -0.214 0.000 2.091 298 Y CA 0.332 58.282 58.100 -0.251 0.000 1.039 298 Y CB -2.876 35.434 38.460 -0.249 0.000 1.645 298 Y HN 0.286 nan 8.280 nan 0.000 0.338 299 S N -0.842 114.873 115.700 0.024 0.000 2.540 299 S HA 0.057 4.526 4.470 -0.002 0.000 0.218 299 S C 1.272 175.937 174.600 0.108 0.000 0.977 299 S CA 0.273 58.470 58.200 -0.005 0.000 0.918 299 S CB -0.019 63.182 63.200 0.002 0.000 0.806 299 S HN 0.683 nan 8.310 nan 0.000 0.496 300 Y N 0.706 121.079 120.300 0.122 0.000 2.476 300 Y HA 0.453 5.002 4.550 -0.001 0.000 0.283 300 Y C 0.827 176.800 175.900 0.121 0.000 1.109 300 Y CA 0.193 58.365 58.100 0.120 0.000 1.246 300 Y CB -0.373 38.167 38.460 0.132 0.000 1.068 300 Y HN 0.056 nan 8.280 nan 0.000 0.552 301 T N 0.620 115.018 114.554 -0.259 0.000 2.907 301 T HA 0.370 4.719 4.350 -0.002 0.000 0.292 301 T C 0.660 175.334 174.700 -0.043 0.000 1.043 301 T CA -0.784 61.249 62.100 -0.111 0.000 1.003 301 T CB 1.604 70.319 68.868 -0.256 0.000 1.084 301 T HN 0.197 nan 8.240 nan 0.000 0.483 302 R N 1.076 121.591 120.500 0.025 0.000 2.115 302 R HA 0.031 4.370 4.340 -0.002 0.000 0.226 302 R C 1.390 177.795 176.300 0.173 0.000 1.100 302 R CA 0.725 56.875 56.100 0.084 0.000 0.980 302 R CB -0.337 29.995 30.300 0.053 0.000 0.875 302 R HN 0.769 nan 8.270 nan 0.000 0.445 303 S N 0.925 116.675 115.700 0.085 0.000 2.626 303 S HA 0.174 4.643 4.470 -0.002 0.000 0.257 303 S C 0.124 174.778 174.600 0.090 0.000 1.288 303 S CA -0.476 57.754 58.200 0.049 0.000 0.980 303 S CB 1.013 64.226 63.200 0.022 0.000 0.975 303 S HN 0.012 nan 8.310 nan 0.000 0.577 304 K N 0.562 120.961 120.400 -0.002 0.000 2.166 304 K HA 0.486 4.805 4.320 -0.002 0.000 0.245 304 K C -0.527 176.179 176.600 0.178 0.000 0.967 304 K CA -0.696 55.576 56.287 -0.026 0.000 0.863 304 K CB 1.481 33.758 32.500 -0.372 0.000 1.107 304 K HN 0.752 nan 8.250 nan 0.000 0.436 305 S N 0.612 116.369 115.700 0.094 0.000 2.513 305 S HA 0.111 4.580 4.470 -0.002 0.000 0.276 305 S C 0.959 175.598 174.600 0.066 0.000 1.254 305 S CA -0.831 57.325 58.200 -0.074 0.000 1.053 305 S CB 1.674 64.449 63.200 -0.709 0.000 0.958 305 S HN 0.752 nan 8.310 nan 0.000 0.491 306 K N 1.707 122.195 120.400 0.148 0.000 2.207 306 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 306 K C 0.195 176.837 176.600 0.070 0.000 1.046 306 K CA 2.078 58.427 56.287 0.104 0.000 0.929 306 K CB -0.198 32.360 32.500 0.096 0.000 0.720 306 K HN 0.726 nan 8.250 nan 0.000 0.463 307 D N -1.019 119.421 120.400 0.066 0.000 2.722 307 D HA -0.011 4.628 4.640 -0.002 0.000 0.239 307 D C 0.534 176.789 176.300 -0.075 0.000 1.249 307 D CA 0.042 54.037 54.000 -0.009 0.000 0.830 307 D CB 0.260 41.044 40.800 -0.028 0.000 1.025 307 D HN 0.445 nan 8.370 nan 0.000 0.486 308 H N 1.484 120.491 119.070 -0.106 0.000 2.307 308 H HA -0.040 4.515 4.556 -0.002 0.000 0.303 308 H C 1.659 176.914 175.328 -0.122 0.000 1.073 308 H CA 1.619 57.607 56.048 -0.100 0.000 1.338 308 H CB 0.542 30.283 29.762 -0.034 0.000 1.389 308 H HN -0.009 nan 8.280 nan 0.000 0.503 309 E N 0.069 120.357 120.200 0.147 0.000 2.118 309 E HA -0.233 4.117 4.350 -0.002 0.000 0.195 309 E C 2.162 178.721 176.600 -0.068 0.000 0.992 309 E CA 1.385 57.833 56.400 0.079 0.000 0.804 309 E CB 0.017 29.768 29.700 0.085 0.000 0.741 309 E HN 0.633 nan 8.360 nan 0.000 0.458 310 E N 0.616 120.767 120.200 -0.082 0.000 2.046 310 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 310 E C 2.085 178.554 176.600 -0.218 0.000 0.982 310 E CA 0.602 56.954 56.400 -0.081 0.000 0.800 310 E CB 0.039 29.740 29.700 0.002 0.000 0.756 310 E HN 0.199 nan 8.360 nan 0.000 0.449 311 L N 0.445 121.432 121.223 -0.394 0.000 2.083 311 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 311 L C 2.733 179.023 176.870 -0.967 0.000 1.083 311 L CA 1.079 55.520 54.840 -0.665 0.000 0.752 311 L CB -0.392 41.056 42.059 -1.018 0.000 0.899 311 L HN 0.188 nan 8.230 nan 0.000 0.433 312 S N -0.209 114.913 115.700 -0.963 0.000 2.423 312 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 312 S C 1.874 176.241 174.600 -0.388 0.000 1.014 312 S CA 0.929 58.756 58.200 -0.622 0.000 0.965 312 S CB -0.014 62.987 63.200 -0.331 0.000 0.785 312 S HN 0.333 nan 8.310 nan 0.000 0.495 313 L N 0.502 121.546 121.223 -0.299 0.000 2.202 313 L HA 0.110 4.449 4.340 -0.002 0.000 0.205 313 L C 2.076 178.831 176.870 -0.192 0.000 1.083 313 L CA 0.574 55.294 54.840 -0.201 0.000 0.790 313 L CB -0.071 41.928 42.059 -0.101 0.000 0.942 313 L HN 0.164 nan 8.230 nan 0.000 0.452 314 V N -0.098 119.678 119.914 -0.230 0.000 2.427 314 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 314 V C 2.661 178.617 176.094 -0.229 0.000 1.051 314 V CA 1.514 63.663 62.300 -0.251 0.000 1.048 314 V CB -0.980 30.665 31.823 -0.297 0.000 0.666 314 V HN 0.522 nan 8.190 nan 0.000 0.456 315 A N 1.095 123.812 122.820 -0.171 0.000 1.845 315 A HA -0.233 4.086 4.320 -0.002 0.000 0.215 315 A C 2.581 180.133 177.584 -0.054 0.000 1.195 315 A CA 2.425 54.434 52.037 -0.048 0.000 0.616 315 A CB -1.085 18.045 19.000 0.217 0.000 0.832 315 A HN 0.674 nan 8.150 nan 0.000 0.443 316 S N -0.443 115.148 115.700 -0.182 0.000 2.465 316 S HA -0.197 4.272 4.470 -0.002 0.000 0.241 316 S C 1.597 176.178 174.600 -0.031 0.000 1.000 316 S CA 1.722 59.851 58.200 -0.118 0.000 0.964 316 S CB -0.335 62.647 63.200 -0.365 0.000 0.763 316 S HN 0.633 nan 8.310 nan 0.000 0.512 317 E N 1.036 121.194 120.200 -0.069 0.000 2.086 317 E HA 0.211 4.560 4.350 -0.002 0.000 0.190 317 E C 2.369 178.937 176.600 -0.054 0.000 0.975 317 E CA 0.781 57.154 56.400 -0.046 0.000 0.813 317 E CB -0.384 29.292 29.700 -0.041 0.000 0.768 317 E HN 0.676 nan 8.360 nan 0.000 0.457 318 A N 0.470 123.234 122.820 -0.093 0.000 1.902 318 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 318 A C 2.373 179.888 177.584 -0.116 0.000 1.181 318 A CA 1.265 53.230 52.037 -0.121 0.000 0.623 318 A CB -0.683 18.206 19.000 -0.186 0.000 0.818 318 A HN 0.158 nan 8.150 nan 0.000 0.443 319 V N -0.136 119.748 119.914 -0.050 0.000 2.469 319 V HA -0.250 3.869 4.120 -0.002 0.000 0.251 319 V C 2.592 178.685 176.094 -0.003 0.000 1.064 319 V CA 2.199 64.494 62.300 -0.008 0.000 1.066 319 V CB -0.820 31.099 31.823 0.160 0.000 0.667 319 V HN 0.504 nan 8.190 nan 0.000 0.461 320 R N -0.414 120.088 120.500 0.004 0.000 2.127 320 R HA 0.113 4.452 4.340 -0.002 0.000 0.217 320 R C 2.434 178.729 176.300 -0.009 0.000 1.074 320 R CA 1.056 57.163 56.100 0.010 0.000 0.991 320 R CB -0.365 29.946 30.300 0.017 0.000 0.895 320 R HN 0.510 nan 8.270 nan 0.000 0.450 321 A N 1.387 124.190 122.820 -0.028 0.000 1.933 321 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 321 A C 2.073 179.635 177.584 -0.036 0.000 1.175 321 A CA 1.133 53.156 52.037 -0.023 0.000 0.628 321 A CB -0.407 18.581 19.000 -0.020 0.000 0.814 321 A HN 0.150 nan 8.150 nan 0.000 0.444 322 I N -0.652 119.864 120.570 -0.091 0.000 2.202 322 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 322 I C 2.435 178.531 176.117 -0.034 0.000 1.091 322 I CA 1.581 62.806 61.300 -0.124 0.000 1.368 322 I CB -0.520 37.264 38.000 -0.358 0.000 1.058 322 I HN 0.396 nan 8.210 nan 0.000 0.410 323 E N 0.719 120.916 120.200 -0.004 0.000 2.209 323 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 323 E C 2.099 178.716 176.600 0.028 0.000 0.993 323 E CA 1.091 57.512 56.400 0.036 0.000 0.819 323 E CB 0.050 29.779 29.700 0.048 0.000 0.745 323 E HN 0.388 nan 8.360 nan 0.000 0.477 324 K N -0.212 120.197 120.400 0.015 0.000 1.991 324 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 324 K C 2.402 179.015 176.600 0.021 0.000 1.045 324 K CA 1.529 57.826 56.287 0.016 0.000 0.937 324 K CB -0.285 32.221 32.500 0.010 0.000 0.720 324 K HN -0.013 nan 8.250 nan 0.000 0.438 325 T N 0.391 114.957 114.554 0.020 0.000 2.803 325 T HA -0.095 4.254 4.350 -0.002 0.000 0.269 325 T C 0.356 175.076 174.700 0.035 0.000 1.052 325 T CA 1.416 63.533 62.100 0.028 0.000 1.136 325 T CB -0.053 68.832 68.868 0.028 0.000 0.864 325 T HN 0.295 nan 8.240 nan 0.000 0.467 326 S N 0.782 116.506 115.700 0.039 0.000 2.745 326 S HA 0.555 5.024 4.470 -0.002 0.000 0.283 326 S C 0.230 174.863 174.600 0.055 0.000 1.170 326 S CA -0.910 57.322 58.200 0.053 0.000 1.119 326 S CB 1.956 65.198 63.200 0.070 0.000 1.035 326 S HN 0.490 nan 8.310 nan 0.000 0.483 327 K N 3.397 123.825 120.400 0.047 0.000 2.357 327 K HA -0.348 3.971 4.320 -0.002 0.000 0.142 327 K C -0.101 176.526 176.600 0.046 0.000 0.737 327 K CA 2.378 58.691 56.287 0.044 0.000 0.828 327 K CB -1.448 31.078 32.500 0.045 0.000 0.475 327 K HN 0.559 nan 8.250 nan 0.000 0.957 328 N N 0.591 119.320 118.700 0.048 0.000 2.389 328 N HA 0.166 4.905 4.740 -0.002 0.000 0.260 328 N C -1.199 174.339 175.510 0.047 0.000 1.191 328 N CA 0.396 53.471 53.050 0.043 0.000 0.885 328 N CB 1.198 39.705 38.487 0.033 0.000 1.162 328 N HN 0.652 nan 8.380 nan 0.000 0.512 329 T N -1.494 113.101 114.554 0.068 0.000 2.823 329 T HA 0.527 4.876 4.350 -0.002 0.000 0.279 329 T C -0.261 174.519 174.700 0.133 0.000 0.998 329 T CA -0.733 61.418 62.100 0.085 0.000 0.994 329 T CB 1.538 70.471 68.868 0.109 0.000 0.960 329 T HN -0.023 nan 8.240 nan 0.000 0.448 330 R N 2.909 123.474 120.500 0.109 0.000 2.575 330 R HA 0.424 4.763 4.340 -0.002 0.000 0.293 330 R C -1.378 174.992 176.300 0.116 0.000 0.983 330 R CA -0.707 55.473 56.100 0.134 0.000 0.887 330 R CB 2.100 32.435 30.300 0.058 0.000 1.184 330 R HN 0.703 nan 8.270 nan 0.000 0.445 331 Y N 0.164 120.465 120.300 0.001 0.000 2.528 331 Y HA 0.367 4.916 4.550 -0.002 0.000 0.335 331 Y C 0.490 176.402 175.900 0.020 0.000 1.093 331 Y CA -0.604 57.496 58.100 0.001 0.000 1.134 331 Y CB 2.474 40.950 38.460 0.028 0.000 1.253 331 Y HN 0.443 nan 8.280 nan 0.000 0.478 332 T N -0.395 114.259 114.554 0.167 0.000 2.829 332 T HA 0.348 4.697 4.350 -0.002 0.000 0.280 332 T C -0.967 173.851 174.700 0.197 0.000 0.999 332 T CA -1.036 61.136 62.100 0.120 0.000 0.983 332 T CB 0.598 69.543 68.868 0.128 0.000 0.968 332 T HN 0.600 nan 8.240 nan 0.000 0.446 333 H N 0.019 119.210 119.070 0.202 0.000 2.511 333 H HA 0.823 5.378 4.556 -0.002 0.000 0.346 333 H C 0.288 175.694 175.328 0.130 0.000 1.128 333 H CA -0.767 55.406 56.048 0.209 0.000 1.342 333 H CB 1.016 30.923 29.762 0.241 0.000 1.470 333 H HN 1.098 nan 8.280 nan 0.000 0.546 334 G N 0.533 109.422 108.800 0.148 0.000 2.387 334 G HA2 0.158 4.117 3.960 -0.002 0.000 0.294 334 G HA3 0.158 4.117 3.960 -0.002 0.000 0.294 334 G C -1.791 172.723 174.900 -0.644 0.000 1.509 334 G CA -0.939 44.114 45.100 -0.078 0.000 0.806 334 G HN 1.157 nan 8.290 nan 0.000 0.546 335 H N 0.949 119.645 119.070 -0.625 0.000 3.004 335 H HA 0.409 4.964 4.556 -0.002 0.000 0.267 335 H C 1.487 176.558 175.328 -0.428 0.000 1.165 335 H CA 0.524 56.112 56.048 -0.766 0.000 1.450 335 H CB 0.446 30.115 29.762 -0.156 0.000 1.488 335 H HN 1.431 nan 8.280 nan 0.000 0.478 336 G N 4.356 112.765 108.800 -0.651 0.000 3.347 336 G HA2 -0.537 3.422 3.960 -0.002 0.000 0.382 336 G HA3 -0.537 3.422 3.960 -0.002 0.000 0.382 336 G C 1.471 176.059 174.900 -0.519 0.000 2.033 336 G CA 2.447 47.251 45.100 -0.493 0.000 2.285 336 G HN 0.840 nan 8.290 nan 0.000 0.938 337 S N -0.219 115.108 115.700 -0.622 0.000 2.593 337 S HA 0.317 4.786 4.470 -0.002 0.000 0.217 337 S C 1.675 176.090 174.600 -0.308 0.000 0.966 337 S CA 1.365 59.342 58.200 -0.372 0.000 0.914 337 S CB 0.548 63.611 63.200 -0.227 0.000 0.776 337 S HN 0.711 nan 8.310 nan 0.000 0.523 338 E N 0.690 120.652 120.200 -0.398 0.000 2.290 338 E HA 0.063 4.412 4.350 -0.002 0.000 0.199 338 E C 1.536 178.012 176.600 -0.207 0.000 0.912 338 E CA 0.582 56.873 56.400 -0.183 0.000 0.924 338 E CB 0.018 29.702 29.700 -0.027 0.000 0.901 338 E HN 0.402 nan 8.360 nan 0.000 0.487 339 T N 1.666 116.027 114.554 -0.321 0.000 2.643 339 T HA -0.081 4.268 4.350 -0.002 0.000 0.264 339 T C 1.787 176.173 174.700 -0.524 0.000 1.045 339 T CA 1.070 62.899 62.100 -0.451 0.000 1.155 339 T CB -0.019 68.493 68.868 -0.594 0.000 0.863 339 T HN -0.017 nan 8.240 nan 0.000 0.420 340 L N -1.693 119.200 121.223 -0.550 0.000 2.737 340 L HA 0.373 4.712 4.340 -0.002 0.000 0.182 340 L C -0.209 176.382 176.870 -0.464 0.000 1.361 340 L CA -0.167 54.275 54.840 -0.664 0.000 0.955 340 L CB 0.287 41.753 42.059 -0.989 0.000 1.267 340 L HN 0.428 nan 8.230 nan 0.000 0.572 341 Y N -3.635 116.580 120.300 -0.141 0.000 2.765 341 Y HA 0.380 4.929 4.550 -0.002 0.000 0.350 341 Y C -1.092 174.755 175.900 -0.089 0.000 1.196 341 Y CA -1.447 56.592 58.100 -0.101 0.000 1.119 341 Y CB 0.285 38.702 38.460 -0.071 0.000 1.368 341 Y HN -0.128 nan 8.280 nan 0.000 0.463 342 L N 2.355 123.683 121.223 0.176 0.000 2.490 342 L HA 0.512 4.851 4.340 -0.002 0.000 0.274 342 L C 0.081 177.068 176.870 0.196 0.000 1.201 342 L CA 0.324 55.236 54.840 0.120 0.000 0.869 342 L CB 1.018 43.116 42.059 0.064 0.000 1.123 342 L HN 0.880 nan 8.230 nan 0.000 0.484 343 A N 4.945 127.868 122.820 0.172 0.000 2.333 343 A HA 0.433 4.752 4.320 -0.002 0.000 0.298 343 A C -2.781 174.912 177.584 0.181 0.000 1.239 343 A CA -0.782 51.366 52.037 0.185 0.000 0.896 343 A CB 0.375 19.553 19.000 0.297 0.000 1.421 343 A HN 0.347 nan 8.150 nan 0.000 0.433 344 P HA 0.641 nan 4.420 nan 0.000 0.294 344 P C 0.645 178.045 177.300 0.167 0.000 1.294 344 P CA 0.623 63.850 63.100 0.212 0.000 0.827 344 P CB 1.615 33.435 31.700 0.200 0.000 0.992 345 G N 1.158 110.115 108.800 0.262 0.000 2.157 345 G HA2 0.075 4.034 3.960 -0.002 0.000 0.114 345 G HA3 0.075 4.034 3.960 -0.002 0.000 0.114 345 G C 0.096 175.240 174.900 0.406 0.000 1.041 345 G CA -0.277 45.028 45.100 0.341 0.000 0.714 345 G HN 0.835 nan 8.290 nan 0.000 0.492 346 G N -0.699 108.314 108.800 0.354 0.000 2.415 346 G HA2 0.633 4.592 3.960 -0.002 0.000 0.327 346 G HA3 0.633 4.592 3.960 -0.002 0.000 0.327 346 G C 1.180 176.128 174.900 0.079 0.000 1.182 346 G CA 0.182 45.461 45.100 0.298 0.000 0.924 346 G HN 1.056 nan 8.290 nan 0.000 0.470 347 G N 1.651 110.141 108.800 -0.516 0.000 2.503 347 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.221 347 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.221 347 G C 1.398 176.072 174.900 -0.377 0.000 1.131 347 G CA 1.696 46.279 45.100 -0.862 0.000 0.756 347 G HN 0.735 nan 8.290 nan 0.000 0.572 348 D N 0.886 121.222 120.400 -0.106 0.000 2.117 348 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 348 D C 1.504 177.849 176.300 0.073 0.000 0.987 348 D CA 1.394 55.402 54.000 0.013 0.000 0.829 348 D CB -0.570 40.355 40.800 0.209 0.000 0.961 348 D HN 0.207 nan 8.370 nan 0.000 0.460 349 D N 0.097 120.615 120.400 0.197 0.000 2.097 349 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 349 D C 1.624 178.163 176.300 0.397 0.000 0.984 349 D CA 0.736 54.977 54.000 0.403 0.000 0.826 349 D CB -0.676 40.456 40.800 0.554 0.000 0.973 349 D HN 0.363 nan 8.370 nan 0.000 0.460 350 W N 1.655 123.003 121.300 0.079 0.000 2.309 350 W HA -0.187 4.472 4.660 -0.002 0.000 0.326 350 W C 2.032 178.523 176.519 -0.047 0.000 1.222 350 W CA 1.023 58.371 57.345 0.007 0.000 1.237 350 W CB -0.781 28.665 29.460 -0.024 0.000 1.180 350 W HN -0.126 nan 8.180 nan 0.000 0.456 351 I N 0.737 120.977 120.570 -0.551 0.000 2.290 351 I HA -0.353 3.816 4.170 -0.002 0.000 0.253 351 I C 2.295 178.105 176.117 -0.510 0.000 1.112 351 I CA 2.154 62.877 61.300 -0.963 0.000 1.377 351 I CB -1.390 36.132 38.000 -0.797 0.000 1.060 351 I HN 0.308 nan 8.210 nan 0.000 0.428 352 Y N 2.069 122.165 120.300 -0.340 0.000 2.114 352 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 352 Y C 2.287 178.075 175.900 -0.186 0.000 1.143 352 Y CA 2.078 60.044 58.100 -0.223 0.000 1.135 352 Y CB -0.511 37.861 38.460 -0.147 0.000 0.980 352 Y HN 0.223 nan 8.280 nan 0.000 0.499 353 D N 0.234 120.539 120.400 -0.158 0.000 2.218 353 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 353 D C 1.778 177.900 176.300 -0.297 0.000 0.976 353 D CA 1.000 54.886 54.000 -0.190 0.000 0.853 353 D CB -0.378 40.452 40.800 0.049 0.000 0.939 353 D HN 0.373 nan 8.370 nan 0.000 0.481 354 L N -0.564 120.410 121.223 -0.414 0.000 2.675 354 L HA 0.196 4.535 4.340 -0.002 0.000 0.239 354 L C 1.386 178.044 176.870 -0.352 0.000 1.151 354 L CA 1.060 55.652 54.840 -0.413 0.000 0.905 354 L CB -0.228 41.441 42.059 -0.649 0.000 1.057 354 L HN 0.172 nan 8.230 nan 0.000 0.435 355 G N -1.000 107.577 108.800 -0.371 0.000 2.313 355 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.215 355 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.215 355 G C 0.231 174.952 174.900 -0.297 0.000 1.023 355 G CA -0.029 44.882 45.100 -0.314 0.000 0.626 355 G HN 0.115 nan 8.290 nan 0.000 0.503 356 I N 2.644 123.053 120.570 -0.268 0.000 2.576 356 I HA 0.170 4.339 4.170 -0.002 0.000 0.288 356 I C 1.539 177.583 176.117 -0.122 0.000 1.126 356 I CA 0.541 61.749 61.300 -0.152 0.000 1.362 356 I CB 0.866 38.802 38.000 -0.107 0.000 1.419 356 I HN 0.367 nan 8.210 nan 0.000 0.533 357 K N 5.763 126.062 120.400 -0.167 0.000 2.001 357 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 357 K C -0.140 176.297 176.600 -0.271 0.000 1.048 357 K CA 1.273 57.375 56.287 -0.309 0.000 0.932 357 K CB 0.099 32.216 32.500 -0.639 0.000 0.715 357 K HN 0.379 nan 8.250 nan 0.000 0.437 358 Y N 0.656 120.985 120.300 0.047 0.000 2.477 358 Y HA 0.224 4.773 4.550 -0.002 0.000 0.349 358 Y C -0.229 175.655 175.900 -0.027 0.000 0.977 358 Y CA -0.558 57.537 58.100 -0.008 0.000 1.214 358 Y CB 1.236 39.828 38.460 0.219 0.000 1.124 358 Y HN -0.095 nan 8.280 nan 0.000 0.521 359 S N 5.076 120.584 115.700 -0.320 0.000 2.619 359 S HA 0.829 5.298 4.470 -0.002 0.000 0.280 359 S C -1.348 173.012 174.600 -0.400 0.000 1.150 359 S CA -0.528 57.631 58.200 -0.068 0.000 0.978 359 S CB 0.258 63.483 63.200 0.041 0.000 1.041 359 S HN 0.399 nan 8.310 nan 0.000 0.485 360 F N 1.038 121.162 119.950 0.290 0.000 2.613 360 F HA 0.546 5.072 4.527 -0.002 0.000 0.310 360 F C 0.211 176.143 175.800 0.220 0.000 1.085 360 F CA -0.883 57.258 58.000 0.236 0.000 0.945 360 F CB 2.462 41.573 39.000 0.186 0.000 1.298 360 F HN 0.367 nan 8.300 nan 0.000 0.455 361 T N 2.975 117.754 114.554 0.375 0.000 2.772 361 T HA 0.540 4.889 4.350 -0.002 0.000 0.288 361 T C -0.361 174.480 174.700 0.234 0.000 0.994 361 T CA -0.342 61.922 62.100 0.273 0.000 0.951 361 T CB 0.515 69.476 68.868 0.156 0.000 0.933 361 T HN 0.323 nan 8.240 nan 0.000 0.447 362 I N 3.522 124.213 120.570 0.202 0.000 2.282 362 I HA 0.206 4.375 4.170 -0.002 0.000 0.290 362 I C 0.744 176.970 176.117 0.182 0.000 1.090 362 I CA -0.447 60.945 61.300 0.153 0.000 1.231 362 I CB 0.552 38.566 38.000 0.024 0.000 1.434 362 I HN 0.494 nan 8.210 nan 0.000 0.487 363 E N 6.210 126.532 120.200 0.203 0.000 2.344 363 E HA 0.316 4.665 4.350 -0.002 0.000 0.270 363 E C -0.354 176.355 176.600 0.183 0.000 1.021 363 E CA -0.131 56.380 56.400 0.185 0.000 0.887 363 E CB 1.272 31.046 29.700 0.123 0.000 0.997 363 E HN 0.498 nan 8.360 nan 0.000 0.429 364 L N 2.119 123.439 121.223 0.161 0.000 2.687 364 L HA 0.463 4.802 4.340 -0.002 0.000 0.252 364 L C 0.885 177.798 176.870 0.071 0.000 1.115 364 L CA -0.965 53.971 54.840 0.160 0.000 0.893 364 L CB 0.461 42.606 42.059 0.143 0.000 1.670 364 L HN 0.410 nan 8.230 nan 0.000 0.531 365 R N 0.037 120.588 120.500 0.086 0.000 2.774 365 R HA 0.087 4.426 4.340 -0.002 0.000 0.269 365 R C -1.072 175.211 176.300 -0.027 0.000 1.068 365 R CA 0.200 56.301 56.100 0.002 0.000 1.180 365 R CB 0.259 30.594 30.300 0.058 0.000 1.077 365 R HN 0.636 nan 8.270 nan 0.000 0.513 366 D N -1.091 119.247 120.400 -0.103 0.000 9.880 366 D HA -0.133 4.507 4.640 -0.002 0.000 0.292 366 D C 0.033 176.278 176.300 -0.091 0.000 2.792 366 D CA 1.322 55.236 54.000 -0.142 0.000 2.581 366 D CB 0.215 40.911 40.800 -0.174 0.000 1.070 366 D HN 0.688 nan 8.370 nan 0.000 0.795 367 T N 1.526 116.025 114.554 -0.093 0.000 3.086 367 T HA 0.491 4.840 4.350 -0.002 0.000 0.250 367 T C 1.184 175.949 174.700 0.108 0.000 1.074 367 T CA 0.583 62.702 62.100 0.032 0.000 0.988 367 T CB 0.605 69.450 68.868 -0.038 0.000 0.988 367 T HN 1.494 nan 8.240 nan 0.000 0.530 368 G N 0.843 109.524 108.800 -0.198 0.000 2.678 368 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.175 368 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.175 368 G C 0.253 174.905 174.900 -0.413 0.000 1.078 368 G CA 0.013 44.902 45.100 -0.351 0.000 0.864 368 G HN 0.583 nan 8.290 nan 0.000 0.521 369 T N -3.609 110.699 114.554 -0.409 0.000 2.964 369 T HA 0.311 4.660 4.350 -0.002 0.000 0.249 369 T C 1.410 175.670 174.700 -0.733 0.000 1.000 369 T CA 1.155 62.935 62.100 -0.533 0.000 0.992 369 T CB 0.346 68.909 68.868 -0.507 0.000 1.087 369 T HN 0.348 nan 8.240 nan 0.000 0.489 370 Y N 0.889 121.038 120.300 -0.251 0.000 2.619 370 Y HA 0.492 5.041 4.550 -0.002 0.000 0.273 370 Y C 2.190 177.953 175.900 -0.227 0.000 1.175 370 Y CA -0.207 57.795 58.100 -0.163 0.000 1.157 370 Y CB -0.052 38.328 38.460 -0.133 0.000 1.329 370 Y HN 0.337 nan 8.280 nan 0.000 0.503 371 G N 1.425 109.955 108.800 -0.450 0.000 3.024 371 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.339 371 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.339 371 G C 1.047 175.585 174.900 -0.603 0.000 1.200 371 G CA 1.381 45.762 45.100 -1.198 0.000 0.968 371 G HN 0.205 nan 8.290 nan 0.000 0.593 372 F N 1.072 120.679 119.950 -0.573 0.000 2.234 372 F HA 0.339 4.865 4.527 -0.001 0.000 0.296 372 F C 2.489 178.074 175.800 -0.359 0.000 1.089 372 F CA 1.149 58.869 58.000 -0.467 0.000 1.343 372 F CB -0.396 38.127 39.000 -0.794 0.000 1.040 372 F HN 0.185 nan 8.300 nan 0.000 0.498 373 L N 0.845 122.021 121.223 -0.079 0.000 2.672 373 L HA 0.118 4.457 4.340 -0.002 0.000 0.236 373 L C 0.135 177.006 176.870 0.001 0.000 1.186 373 L CA -0.532 54.256 54.840 -0.086 0.000 0.977 373 L CB -0.596 41.484 42.059 0.035 0.000 1.203 373 L HN -0.017 nan 8.230 nan 0.000 0.448 374 L N 3.163 124.408 121.223 0.038 0.000 2.737 374 L HA 0.060 4.399 4.340 -0.002 0.000 0.275 374 L C -2.149 174.822 176.870 0.167 0.000 1.179 374 L CA -0.992 53.894 54.840 0.076 0.000 0.970 374 L CB -0.321 41.829 42.059 0.152 0.000 1.268 374 L HN -0.089 nan 8.230 nan 0.000 0.485 375 P HA 0.089 nan 4.420 nan 0.000 0.271 375 P C 0.506 177.826 177.300 0.034 0.000 1.216 375 P CA -0.230 62.888 63.100 0.030 0.000 0.776 375 P CB 0.556 32.156 31.700 -0.167 0.000 0.881 376 E N 2.327 122.494 120.200 -0.055 0.000 2.257 376 E HA -0.377 3.972 4.350 -0.002 0.000 0.229 376 E C 1.856 178.334 176.600 -0.202 0.000 1.089 376 E CA 2.299 58.556 56.400 -0.239 0.000 0.947 376 E CB -0.402 29.176 29.700 -0.202 0.000 0.808 376 E HN 0.533 nan 8.360 nan 0.000 0.471 377 R N 0.005 120.351 120.500 -0.256 0.000 2.119 377 R HA -0.232 4.107 4.340 -0.002 0.000 0.246 377 R C 1.963 178.020 176.300 -0.406 0.000 1.146 377 R CA 2.152 58.029 56.100 -0.371 0.000 0.962 377 R CB -0.964 29.015 30.300 -0.534 0.000 0.863 377 R HN 0.341 nan 8.270 nan 0.000 0.442 378 Y N 0.923 121.189 120.300 -0.057 0.000 2.561 378 Y HA 0.110 4.659 4.550 -0.002 0.000 0.291 378 Y C 2.147 178.041 175.900 -0.010 0.000 1.141 378 Y CA 0.257 58.342 58.100 -0.024 0.000 1.303 378 Y CB -0.080 38.366 38.460 -0.023 0.000 1.015 378 Y HN -0.026 nan 8.280 nan 0.000 0.547 379 I N 0.379 120.982 120.570 0.056 0.000 2.335 379 I HA -0.345 3.824 4.170 -0.002 0.000 0.251 379 I C 2.520 178.632 176.117 -0.009 0.000 1.129 379 I CA 1.554 62.871 61.300 0.029 0.000 1.402 379 I CB -0.232 37.729 38.000 -0.065 0.000 1.069 379 I HN 0.211 nan 8.210 nan 0.000 0.424 380 K N 1.109 121.522 120.400 0.022 0.000 2.007 380 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 380 K C -0.555 176.012 176.600 -0.054 0.000 1.047 380 K CA 1.199 57.516 56.287 0.049 0.000 0.937 380 K CB -0.741 31.842 32.500 0.138 0.000 0.718 380 K HN 0.171 nan 8.250 nan 0.000 0.438 381 P HA -0.067 nan 4.420 nan 0.000 0.219 381 P C 0.968 178.262 177.300 -0.009 0.000 1.150 381 P CA 1.288 64.399 63.100 0.019 0.000 0.814 381 P CB -0.030 31.727 31.700 0.096 0.000 0.787 382 T N -0.205 114.361 114.554 0.019 0.000 2.684 382 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 382 T C 1.978 176.637 174.700 -0.069 0.000 1.036 382 T CA 1.707 63.826 62.100 0.032 0.000 1.148 382 T CB -0.998 67.925 68.868 0.091 0.000 0.863 382 T HN 0.165 nan 8.240 nan 0.000 0.436 383 C N 0.434 119.574 119.300 -0.267 0.000 2.485 383 C HA 0.198 4.657 4.460 -0.002 0.000 0.278 383 C C 2.817 177.375 174.990 -0.720 0.000 1.356 383 C CA -0.138 58.614 59.018 -0.443 0.000 1.747 383 C CB -0.847 26.225 27.740 -1.114 0.000 2.001 383 C HN 0.499 nan 8.230 nan 0.000 0.501 384 R N 1.605 121.650 120.500 -0.758 0.000 2.096 384 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 384 R C 2.294 178.530 176.300 -0.108 0.000 1.127 384 R CA 1.898 57.726 56.100 -0.454 0.000 0.968 384 R CB -0.184 30.020 30.300 -0.159 0.000 0.861 384 R HN 0.782 nan 8.270 nan 0.000 0.440 385 E N -0.313 119.838 120.200 -0.082 0.000 2.016 385 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 385 E C 1.996 178.567 176.600 -0.049 0.000 0.985 385 E CA 0.999 57.371 56.400 -0.046 0.000 0.802 385 E CB -0.527 29.138 29.700 -0.058 0.000 0.762 385 E HN 0.284 nan 8.360 nan 0.000 0.448 386 A N 1.225 123.997 122.820 -0.080 0.000 1.940 386 A HA -0.243 4.076 4.320 -0.002 0.000 0.221 386 A C 2.076 179.705 177.584 0.075 0.000 1.190 386 A CA 1.861 53.799 52.037 -0.164 0.000 0.647 386 A CB -1.195 17.517 19.000 -0.481 0.000 0.821 386 A HN 0.453 nan 8.150 nan 0.000 0.457 387 F N 0.543 120.633 119.950 0.232 0.000 2.161 387 F HA -0.088 4.438 4.527 -0.002 0.000 0.300 387 F C 2.501 178.430 175.800 0.216 0.000 1.089 387 F CA 1.289 59.510 58.000 0.369 0.000 1.282 387 F CB -0.230 38.909 39.000 0.232 0.000 1.010 387 F HN 0.258 nan 8.300 nan 0.000 0.485 388 A N -0.182 122.793 122.820 0.258 0.000 1.968 388 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 388 A C 2.343 179.948 177.584 0.035 0.000 1.169 388 A CA 1.267 53.399 52.037 0.158 0.000 0.638 388 A CB -1.311 17.757 19.000 0.113 0.000 0.812 388 A HN 0.431 nan 8.150 nan 0.000 0.446 389 A N -0.365 122.434 122.820 -0.035 0.000 1.858 389 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 389 A C 2.194 179.731 177.584 -0.078 0.000 1.190 389 A CA 1.799 53.774 52.037 -0.104 0.000 0.617 389 A CB -0.986 17.902 19.000 -0.187 0.000 0.827 389 A HN 0.376 nan 8.150 nan 0.000 0.443 390 V N 0.370 120.259 119.914 -0.042 0.000 2.407 390 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 390 V C 2.789 178.928 176.094 0.076 0.000 1.055 390 V CA 2.276 64.586 62.300 0.017 0.000 1.049 390 V CB -0.868 31.013 31.823 0.096 0.000 0.662 390 V HN 0.582 nan 8.190 nan 0.000 0.455 391 S N -0.130 115.584 115.700 0.023 0.000 2.359 391 S HA -0.284 4.185 4.470 -0.002 0.000 0.224 391 S C 2.015 176.794 174.600 0.300 0.000 1.035 391 S CA 1.928 60.236 58.200 0.179 0.000 1.018 391 S CB -0.354 62.959 63.200 0.189 0.000 0.876 391 S HN 0.513 nan 8.310 nan 0.000 0.448 392 K N 1.702 122.201 120.400 0.166 0.000 2.103 392 K HA -0.012 4.307 4.320 -0.002 0.000 0.207 392 K C 2.010 178.685 176.600 0.126 0.000 1.048 392 K CA 1.291 57.664 56.287 0.143 0.000 0.930 392 K CB -0.393 32.127 32.500 0.033 0.000 0.716 392 K HN 0.610 nan 8.250 nan 0.000 0.444 393 I N -2.585 117.995 120.570 0.017 0.000 2.584 393 I HA 0.051 4.220 4.170 -0.002 0.000 0.255 393 I C 1.913 178.049 176.117 0.032 0.000 1.145 393 I CA 1.140 62.411 61.300 -0.049 0.000 1.462 393 I CB -0.333 37.492 38.000 -0.290 0.000 1.102 393 I HN 0.057 nan 8.210 nan 0.000 0.433 394 A N 1.404 124.272 122.820 0.079 0.000 1.908 394 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 394 A C 1.911 179.449 177.584 -0.076 0.000 1.181 394 A CA 1.972 54.014 52.037 0.008 0.000 0.627 394 A CB -1.422 17.653 19.000 0.126 0.000 0.818 394 A HN 0.740 nan 8.150 nan 0.000 0.445 395 W N -1.426 119.897 121.300 0.039 0.000 2.436 395 W HA -0.017 4.642 4.660 -0.001 0.000 0.284 395 W C 2.233 178.736 176.519 -0.027 0.000 1.225 395 W CA 1.281 58.636 57.345 0.016 0.000 1.271 395 W CB -0.384 29.093 29.460 0.028 0.000 1.114 395 W HN 0.657 nan 8.180 nan 0.000 0.559 396 H N -0.625 118.483 119.070 0.062 0.000 2.319 396 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 396 H C 2.129 177.323 175.328 -0.223 0.000 1.092 396 H CA 2.813 58.815 56.048 -0.078 0.000 1.302 396 H CB -0.291 29.383 29.762 -0.147 0.000 1.373 396 H HN -0.147 nan 8.280 nan 0.000 0.497 397 V N 0.600 120.403 119.914 -0.185 0.000 2.255 397 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 397 V C 2.518 178.522 176.094 -0.149 0.000 1.051 397 V CA 2.180 64.323 62.300 -0.262 0.000 1.018 397 V CB -0.571 31.142 31.823 -0.184 0.000 0.641 397 V HN 0.465 nan 8.190 nan 0.000 0.445 398 I N -0.003 120.472 120.570 -0.158 0.000 2.236 398 I HA -0.332 3.837 4.170 -0.002 0.000 0.249 398 I C 2.643 178.720 176.117 -0.067 0.000 1.102 398 I CA 2.390 63.593 61.300 -0.162 0.000 1.365 398 I CB -0.355 37.449 38.000 -0.326 0.000 1.051 398 I HN 0.409 nan 8.210 nan 0.000 0.420 399 R N 0.407 120.882 120.500 -0.043 0.000 2.074 399 R HA 0.028 4.367 4.340 -0.002 0.000 0.218 399 R C 1.576 177.840 176.300 -0.060 0.000 1.137 399 R CA 0.925 57.010 56.100 -0.024 0.000 0.998 399 R CB -0.275 30.021 30.300 -0.007 0.000 0.895 399 R HN 0.086 nan 8.270 nan 0.000 0.442 400 N N 0.650 119.275 118.700 -0.125 0.000 2.413 400 N HA 0.146 4.885 4.740 -0.002 0.000 0.207 400 N C -1.070 174.479 175.510 0.065 0.000 1.206 400 N CA 0.142 53.160 53.050 -0.053 0.000 0.832 400 N CB 0.704 39.126 38.487 -0.108 0.000 1.037 400 N HN 0.054 nan 8.380 nan 0.000 0.467 401 V N 0.000 119.937 119.914 0.039 0.000 2.409 401 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 401 V CA 0.000 62.344 62.300 0.074 0.000 1.235 401 V CB 0.000 31.890 31.823 0.111 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556