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 1xrf_1_A DATA FIRST_RESID 0 DATA SEQUENCE WMLKLIVKNG YVIDPSQNLE GEFDILVENG KIKKIDKNIL VPEAEIIDAK DATA SEQUENCE GLIVCPGFID IHVHLRDPGQ TYKEDIESGS RCAVAGGFTT IVCMPNTNPP DATA SEQUENCE IDNTTVVNYI LQKSKSVGLC RVLPTGTITK GRKGKEIADF YSLKEAGCVA DATA SEQUENCE FTDDGSPVMD SSVMRKALEL ASQLGVPIMD HXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXA EEIQIARDGI LAQRTGGHVH IQHVSTKLSL EIIEFFKEKG DATA SEQUENCE VKITCEVNPN HLLXXXXXXX XXXXXXXXXX XXXXXXDRLA LIEGVKRGII DATA SEQUENCE DCFATDHAPH QTXXXXXXXX XMPGIIGLQT ALPSALELYR KGIISLKKLI DATA SEQUENCE EMFTINPARI IGVDLGTLKL GSPADITIFD PNKEWILNEE TNLSKSRNTP DATA SEQUENCE LWGKVLKGKV IYTIKDGKMV YKD 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 0 W HA 0.000 nan 4.660 nan 0.000 0.303 0 W C 0.000 176.509 176.519 -0.016 0.000 1.175 0 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 0 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 1 M N 4.805 124.538 119.600 0.221 0.000 2.393 1 M HA 0.361 4.841 4.480 0.001 0.000 0.316 1 M C 0.256 176.716 176.300 0.266 0.000 1.087 1 M CA -0.763 54.604 55.300 0.112 0.000 0.937 1 M CB 2.480 35.084 32.600 0.006 0.000 1.668 1 M HN 0.719 nan 8.290 nan 0.000 0.438 2 L N 1.178 122.574 121.223 0.288 0.000 2.515 2 L HA 0.225 4.566 4.340 0.001 0.000 0.223 2 L C 0.152 177.084 176.870 0.105 0.000 1.079 2 L CA 0.834 55.812 54.840 0.230 0.000 0.857 2 L CB 0.465 42.695 42.059 0.285 0.000 1.050 2 L HN 0.651 nan 8.230 nan 0.000 0.476 3 K N 0.401 120.845 120.400 0.073 0.000 2.469 3 K HA 0.504 4.825 4.320 0.001 0.000 0.254 3 K C -1.688 174.913 176.600 0.002 0.000 0.939 3 K CA -0.670 55.635 56.287 0.029 0.000 0.812 3 K CB 3.085 35.600 32.500 0.027 0.000 1.301 3 K HN -0.189 nan 8.250 nan 0.000 0.433 4 L N 3.067 124.280 121.223 -0.016 0.000 2.436 4 L HA 0.568 4.909 4.340 0.001 0.000 0.268 4 L C -1.720 175.122 176.870 -0.046 0.000 0.974 4 L CA -0.422 54.394 54.840 -0.040 0.000 0.826 4 L CB 1.560 43.588 42.059 -0.052 0.000 1.291 4 L HN 0.605 nan 8.230 nan 0.000 0.406 5 I N 5.333 125.870 120.570 -0.055 0.000 2.378 5 I HA 0.433 4.604 4.170 0.001 0.000 0.291 5 I C -0.633 175.439 176.117 -0.075 0.000 0.992 5 I CA -0.973 60.295 61.300 -0.052 0.000 1.154 5 I CB 1.941 39.919 38.000 -0.038 0.000 1.315 5 I HN 0.256 nan 8.210 nan 0.000 0.448 6 V N 7.031 126.901 119.914 -0.073 0.000 2.334 6 V HA 0.295 4.415 4.120 0.001 0.000 0.267 6 V C 0.214 176.277 176.094 -0.051 0.000 1.040 6 V CA -0.524 61.723 62.300 -0.088 0.000 0.866 6 V CB 0.521 32.291 31.823 -0.088 0.000 1.019 6 V HN 0.641 nan 8.190 nan 0.000 0.468 7 K N 3.704 124.074 120.400 -0.050 0.000 2.156 7 K HA 0.499 4.820 4.320 0.001 0.000 0.250 7 K C 0.346 176.936 176.600 -0.017 0.000 0.955 7 K CA -0.721 55.551 56.287 -0.025 0.000 0.855 7 K CB 1.089 33.575 32.500 -0.024 0.000 1.101 7 K HN 0.606 nan 8.250 nan 0.000 0.434 8 N N -0.821 117.876 118.700 -0.006 0.000 2.909 8 N HA -0.136 4.604 4.740 0.001 0.000 0.242 8 N C 0.013 175.525 175.510 0.004 0.000 0.975 8 N CA 1.296 54.344 53.050 -0.003 0.000 0.921 8 N CB -1.379 37.106 38.487 -0.003 0.000 1.112 8 N HN 0.849 nan 8.380 nan 0.000 0.581 9 G N -0.877 107.924 108.800 0.002 0.000 2.562 9 G HA2 0.389 4.349 3.960 0.001 0.000 0.275 9 G HA3 0.389 4.349 3.960 0.001 0.000 0.275 9 G C -0.829 174.088 174.900 0.028 0.000 1.196 9 G CA -0.362 44.745 45.100 0.011 0.000 0.908 9 G HN 0.214 nan 8.290 nan 0.000 0.524 10 Y N 1.542 121.797 120.300 -0.075 0.000 2.518 10 Y HA 0.414 4.965 4.550 0.001 0.000 0.344 10 Y C 0.110 175.987 175.900 -0.039 0.000 0.982 10 Y CA -0.481 57.574 58.100 -0.074 0.000 1.234 10 Y CB 0.632 39.038 38.460 -0.090 0.000 1.114 10 Y HN 0.213 nan 8.280 nan 0.000 0.515 11 V N 8.163 127.875 119.914 -0.337 0.000 2.530 11 V HA 0.232 4.352 4.120 0.001 0.000 0.282 11 V C 0.086 176.066 176.094 -0.191 0.000 1.048 11 V CA -0.331 61.886 62.300 -0.138 0.000 0.997 11 V CB 0.812 32.657 31.823 0.035 0.000 0.987 11 V HN 0.581 nan 8.190 nan 0.000 0.477 12 I N 4.164 124.715 120.570 -0.032 0.000 2.439 12 I HA 0.397 4.568 4.170 0.001 0.000 0.283 12 I C -0.962 175.193 176.117 0.063 0.000 1.023 12 I CA -0.275 61.045 61.300 0.035 0.000 1.100 12 I CB 1.854 39.931 38.000 0.128 0.000 1.238 12 I HN 0.511 nan 8.210 nan 0.000 0.445 13 D N 8.797 129.225 120.400 0.047 0.000 2.404 13 D HA 0.339 4.980 4.640 0.001 0.000 0.267 13 D C -1.977 174.352 176.300 0.047 0.000 1.194 13 D CA -2.145 51.883 54.000 0.046 0.000 0.910 13 D CB 1.817 42.626 40.800 0.015 0.000 1.090 13 D HN 0.098 nan 8.370 nan 0.000 0.511 14 P HA -0.135 nan 4.420 nan 0.000 0.220 14 P C 1.419 178.743 177.300 0.041 0.000 1.148 14 P CA 0.912 64.047 63.100 0.058 0.000 0.803 14 P CB 0.138 31.880 31.700 0.070 0.000 0.782 15 S N -0.891 114.831 115.700 0.037 0.000 2.440 15 S HA -0.191 4.279 4.470 0.001 0.000 0.238 15 S C 1.696 176.304 174.600 0.014 0.000 1.010 15 S CA 1.089 59.304 58.200 0.025 0.000 0.972 15 S CB -0.978 62.237 63.200 0.024 0.000 0.774 15 S HN 0.270 nan 8.310 nan 0.000 0.501 16 Q N 0.334 120.140 119.800 0.010 0.000 2.194 16 Q HA 0.277 4.618 4.340 0.001 0.000 0.214 16 Q C -0.230 175.772 176.000 0.003 0.000 0.838 16 Q CA -0.180 55.621 55.803 -0.003 0.000 0.972 16 Q CB 0.246 28.971 28.738 -0.022 0.000 1.131 16 Q HN 0.569 nan 8.270 nan 0.000 0.498 17 N N 1.316 120.027 118.700 0.019 0.000 2.727 17 N HA -0.173 4.567 4.740 0.001 0.000 0.249 17 N C -1.376 174.154 175.510 0.035 0.000 1.048 17 N CA 0.331 53.399 53.050 0.030 0.000 0.714 17 N CB -0.753 37.749 38.487 0.026 0.000 0.959 17 N HN 0.240 nan 8.380 nan 0.000 0.544 18 L N 1.140 122.382 121.223 0.031 0.000 2.322 18 L HA 0.662 5.003 4.340 0.001 0.000 0.281 18 L C -0.245 176.666 176.870 0.068 0.000 1.014 18 L CA -0.286 54.577 54.840 0.038 0.000 0.815 18 L CB 1.289 43.330 42.059 -0.030 0.000 1.247 18 L HN 0.487 nan 8.230 nan 0.000 0.421 19 E N 4.174 124.445 120.200 0.119 0.000 2.381 19 E HA 0.728 5.079 4.350 0.001 0.000 0.286 19 E C -0.971 175.566 176.600 -0.104 0.000 0.960 19 E CA -0.581 55.815 56.400 -0.006 0.000 0.793 19 E CB 1.883 31.600 29.700 0.029 0.000 1.225 19 E HN 0.888 nan 8.360 nan 0.000 0.420 20 G N 1.689 110.106 108.800 -0.639 0.000 2.359 20 G HA2 0.084 4.045 3.960 0.001 0.000 0.293 20 G HA3 0.084 4.045 3.960 0.001 0.000 0.293 20 G C -1.496 172.785 174.900 -1.031 0.000 1.300 20 G CA -0.996 43.589 45.100 -0.858 0.000 0.888 20 G HN 0.502 nan 8.290 nan 0.000 0.541 21 E N 0.251 119.998 120.200 -0.756 0.000 2.029 21 E HA 0.458 4.808 4.350 0.001 0.000 0.276 21 E C -1.069 175.149 176.600 -0.635 0.000 1.163 21 E CA 0.284 56.417 56.400 -0.446 0.000 0.909 21 E CB 0.353 29.932 29.700 -0.202 0.000 1.046 21 E HN 0.229 nan 8.360 nan 0.000 0.406 22 F N 1.177 121.064 119.950 -0.105 0.000 2.588 22 F HA 0.260 4.788 4.527 0.001 0.000 0.310 22 F C 0.256 176.014 175.800 -0.070 0.000 1.082 22 F CA -1.259 56.691 58.000 -0.083 0.000 0.929 22 F CB 1.502 40.440 39.000 -0.103 0.000 1.254 22 F HN 0.157 nan 8.300 nan 0.000 0.455 23 D N 2.098 122.595 120.400 0.161 0.000 2.283 23 D HA 0.512 5.153 4.640 0.001 0.000 0.248 23 D C -0.256 176.065 176.300 0.036 0.000 1.072 23 D CA 0.120 54.159 54.000 0.065 0.000 0.929 23 D CB 1.440 42.261 40.800 0.035 0.000 1.182 23 D HN 0.266 nan 8.370 nan 0.000 0.433 24 I N 1.366 121.935 120.570 -0.002 0.000 2.436 24 I HA 0.189 4.359 4.170 0.001 0.000 0.289 24 I C -0.765 175.333 176.117 -0.032 0.000 1.010 24 I CA -1.097 60.187 61.300 -0.026 0.000 1.098 24 I CB 1.845 39.824 38.000 -0.034 0.000 1.266 24 I HN 0.011 nan 8.210 nan 0.000 0.434 25 L N 8.440 129.643 121.223 -0.033 0.000 2.257 25 L HA 0.509 4.850 4.340 0.001 0.000 0.290 25 L C -0.660 176.192 176.870 -0.031 0.000 1.044 25 L CA -0.175 54.647 54.840 -0.030 0.000 0.810 25 L CB 1.310 43.354 42.059 -0.025 0.000 1.193 25 L HN 0.319 nan 8.230 nan 0.000 0.425 26 V N 5.201 125.097 119.914 -0.029 0.000 2.398 26 V HA 0.503 4.624 4.120 0.001 0.000 0.286 26 V C -0.236 175.850 176.094 -0.014 0.000 1.026 26 V CA -0.659 61.626 62.300 -0.025 0.000 0.868 26 V CB 1.506 33.311 31.823 -0.030 0.000 0.982 26 V HN 0.736 nan 8.190 nan 0.000 0.443 27 E N 3.611 123.805 120.200 -0.010 0.000 2.224 27 E HA 0.329 4.679 4.350 0.001 0.000 0.265 27 E C -0.230 176.369 176.600 -0.001 0.000 0.878 27 E CA -0.701 55.699 56.400 0.000 0.000 0.759 27 E CB 1.306 31.005 29.700 -0.001 0.000 1.164 27 E HN 0.685 nan 8.360 nan 0.000 0.414 28 N N 2.243 120.948 118.700 0.009 0.000 2.727 28 N HA -0.261 4.479 4.740 0.001 0.000 0.249 28 N C 0.537 176.043 175.510 -0.007 0.000 1.048 28 N CA 1.605 54.655 53.050 0.000 0.000 0.714 28 N CB -1.084 37.394 38.487 -0.015 0.000 0.959 28 N HN 0.969 nan 8.380 nan 0.000 0.544 29 G N -1.839 106.959 108.800 -0.004 0.000 2.176 29 G HA2 -0.315 3.646 3.960 0.001 0.000 0.253 29 G HA3 -0.315 3.646 3.960 0.001 0.000 0.253 29 G C -0.021 174.871 174.900 -0.013 0.000 0.979 29 G CA 0.754 45.849 45.100 -0.008 0.000 0.641 29 G HN 0.637 nan 8.290 nan 0.000 0.530 30 K N -0.020 120.371 120.400 -0.015 0.000 2.385 30 K HA 0.643 4.963 4.320 0.001 0.000 0.248 30 K C 0.079 176.666 176.600 -0.022 0.000 0.955 30 K CA -1.218 55.058 56.287 -0.018 0.000 0.816 30 K CB 1.765 34.254 32.500 -0.019 0.000 1.250 30 K HN 0.007 nan 8.250 nan 0.000 0.434 31 I N 2.935 123.490 120.570 -0.025 0.000 2.533 31 I HA -0.010 4.160 4.170 0.001 0.000 0.284 31 I C 1.060 177.158 176.117 -0.033 0.000 1.109 31 I CA 0.378 61.659 61.300 -0.031 0.000 1.412 31 I CB 0.903 38.882 38.000 -0.035 0.000 1.396 31 I HN 0.677 nan 8.210 nan 0.000 0.543 32 K N 5.855 126.234 120.400 -0.034 0.000 2.306 32 K HA 0.192 4.513 4.320 0.001 0.000 0.200 32 K C 0.192 176.768 176.600 -0.041 0.000 1.083 32 K CA 0.864 57.131 56.287 -0.032 0.000 0.959 32 K CB 0.589 33.074 32.500 -0.024 0.000 0.994 32 K HN 0.569 nan 8.250 nan 0.000 0.492 33 K N 0.022 120.393 120.400 -0.048 0.000 2.557 33 K HA 0.365 4.686 4.320 0.001 0.000 0.261 33 K C -1.663 174.891 176.600 -0.077 0.000 0.932 33 K CA -0.506 55.745 56.287 -0.061 0.000 0.829 33 K CB 1.183 33.655 32.500 -0.046 0.000 1.358 33 K HN 0.005 nan 8.250 nan 0.000 0.430 34 I N 2.728 123.225 120.570 -0.121 0.000 2.447 34 I HA 0.406 4.576 4.170 0.001 0.000 0.287 34 I C -1.085 174.898 176.117 -0.223 0.000 1.023 34 I CA -0.657 60.541 61.300 -0.171 0.000 1.083 34 I CB 1.919 39.765 38.000 -0.257 0.000 1.245 34 I HN 0.631 nan 8.210 nan 0.000 0.434 35 D N 4.826 125.163 120.400 -0.105 0.000 2.622 35 D HA 0.293 4.934 4.640 0.001 0.000 0.255 35 D C -1.007 175.427 176.300 0.223 0.000 1.246 35 D CA -0.671 53.328 54.000 -0.002 0.000 0.795 35 D CB 2.273 43.070 40.800 -0.005 0.000 1.369 35 D HN 0.252 nan 8.370 nan 0.000 0.425 36 K N 1.128 121.713 120.400 0.310 0.000 2.382 36 K HA 0.246 4.567 4.320 0.001 0.000 0.275 36 K C -0.362 176.299 176.600 0.103 0.000 1.009 36 K CA -0.019 56.398 56.287 0.218 0.000 0.970 36 K CB -0.105 32.474 32.500 0.133 0.000 0.934 36 K HN 0.447 nan 8.250 nan 0.000 0.479 37 N N 1.317 120.055 118.700 0.064 0.000 2.493 37 N HA -0.226 4.514 4.740 0.001 0.000 0.300 37 N C -1.311 174.215 175.510 0.026 0.000 1.407 37 N CA 0.374 53.445 53.050 0.035 0.000 0.656 37 N CB -0.941 37.559 38.487 0.023 0.000 0.995 37 N HN 0.404 nan 8.380 nan 0.000 0.497 38 I N 1.278 121.857 120.570 0.016 0.000 2.545 38 I HA 0.606 4.777 4.170 0.001 0.000 0.292 38 I C -0.815 175.301 176.117 -0.002 0.000 1.040 38 I CA -1.017 60.286 61.300 0.006 0.000 1.068 38 I CB 1.818 39.819 38.000 0.001 0.000 1.251 38 I HN 0.300 nan 8.210 nan 0.000 0.424 39 L N 8.066 129.287 121.223 -0.004 0.000 2.505 39 L HA 0.728 5.069 4.340 0.001 0.000 0.266 39 L C -1.113 175.753 176.870 -0.007 0.000 0.954 39 L CA -0.476 54.359 54.840 -0.007 0.000 0.852 39 L CB 1.945 44.000 42.059 -0.006 0.000 1.282 39 L HN 0.407 nan 8.230 nan 0.000 0.403 40 V N 2.765 122.674 119.914 -0.008 0.000 3.007 40 V HA 0.868 4.989 4.120 0.001 0.000 0.311 40 V C -2.661 173.429 176.094 -0.007 0.000 1.120 40 V CA -1.513 60.784 62.300 -0.005 0.000 0.980 40 V CB 1.640 33.462 31.823 -0.003 0.000 1.033 40 V HN 0.739 nan 8.190 nan 0.000 0.429 41 P HA 0.334 nan 4.420 nan 0.000 0.274 41 P C -0.298 176.998 177.300 -0.006 0.000 1.231 41 P CA 0.159 63.255 63.100 -0.007 0.000 0.790 41 P CB 0.384 32.082 31.700 -0.002 0.000 0.951 42 E N -1.696 118.492 120.200 -0.020 0.000 2.320 42 E HA -0.133 4.218 4.350 0.001 0.000 0.234 42 E C -0.320 176.265 176.600 -0.025 0.000 1.183 42 E CA 0.336 56.716 56.400 -0.033 0.000 0.713 42 E CB -1.637 28.047 29.700 -0.027 0.000 1.226 42 E HN 0.650 nan 8.360 nan 0.000 0.382 43 A N 1.149 123.952 122.820 -0.027 0.000 2.355 43 A HA 0.523 4.843 4.320 0.001 0.000 0.324 43 A C -0.084 177.475 177.584 -0.040 0.000 1.117 43 A CA -0.574 51.447 52.037 -0.025 0.000 0.785 43 A CB 1.356 20.343 19.000 -0.021 0.000 1.254 43 A HN 0.266 nan 8.150 nan 0.000 0.453 44 E N 1.313 121.486 120.200 -0.044 0.000 2.366 44 E HA 0.477 4.827 4.350 0.001 0.000 0.266 44 E C -1.114 175.449 176.600 -0.063 0.000 1.051 44 E CA -0.165 56.201 56.400 -0.056 0.000 0.884 44 E CB 0.529 30.194 29.700 -0.059 0.000 1.006 44 E HN 0.527 nan 8.360 nan 0.000 0.417 45 I N 5.124 125.653 120.570 -0.069 0.000 2.436 45 I HA 0.302 4.473 4.170 0.001 0.000 0.289 45 I C -0.430 175.622 176.117 -0.108 0.000 1.010 45 I CA -0.756 60.498 61.300 -0.076 0.000 1.098 45 I CB 1.572 39.540 38.000 -0.054 0.000 1.266 45 I HN 0.495 nan 8.210 nan 0.000 0.434 46 I N 4.905 125.382 120.570 -0.156 0.000 2.336 46 I HA 0.171 4.342 4.170 0.001 0.000 0.292 46 I C -0.274 175.758 176.117 -0.141 0.000 0.991 46 I CA -0.394 60.765 61.300 -0.235 0.000 1.227 46 I CB 1.382 39.107 38.000 -0.458 0.000 1.366 46 I HN 0.482 nan 8.210 nan 0.000 0.466 47 D N 6.113 126.470 120.400 -0.072 0.000 2.393 47 D HA 0.291 4.932 4.640 0.001 0.000 0.232 47 D C 0.393 176.702 176.300 0.015 0.000 1.192 47 D CA -0.112 53.876 54.000 -0.020 0.000 0.882 47 D CB 1.389 42.192 40.800 0.005 0.000 1.038 47 D HN 0.611 nan 8.370 nan 0.000 0.499 48 A N 4.567 127.386 122.820 -0.003 0.000 2.462 48 A HA 0.075 4.395 4.320 0.001 0.000 0.261 48 A C 0.984 178.579 177.584 0.018 0.000 1.323 48 A CA -0.433 51.618 52.037 0.024 0.000 0.913 48 A CB -0.304 18.692 19.000 -0.007 0.000 1.028 48 A HN 0.434 nan 8.150 nan 0.000 0.511 49 K N 0.368 120.777 120.400 0.016 0.000 2.447 49 K HA 0.271 4.591 4.320 0.001 0.000 0.281 49 K C 1.196 177.802 176.600 0.010 0.000 1.031 49 K CA 1.072 57.365 56.287 0.011 0.000 1.019 49 K CB -0.076 32.429 32.500 0.007 0.000 0.918 49 K HN 0.798 nan 8.250 nan 0.000 0.476 50 G N 3.219 112.021 108.800 0.004 0.000 2.159 50 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 50 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 50 G C -0.134 174.753 174.900 -0.022 0.000 0.977 50 G CA 0.329 45.425 45.100 -0.006 0.000 0.652 50 G HN 0.495 nan 8.290 nan 0.000 0.531 51 L N -0.098 121.109 121.223 -0.027 0.000 2.319 51 L HA 0.710 5.051 4.340 0.001 0.000 0.267 51 L C 0.582 177.373 176.870 -0.132 0.000 1.011 51 L CA -1.397 53.393 54.840 -0.083 0.000 0.818 51 L CB 1.782 43.825 42.059 -0.027 0.000 1.316 51 L HN -0.026 nan 8.230 nan 0.000 0.432 52 I N 1.698 122.053 120.570 -0.358 0.000 2.342 52 I HA 0.258 4.429 4.170 0.001 0.000 0.291 52 I C -0.502 175.432 176.117 -0.306 0.000 1.010 52 I CA -0.520 60.534 61.300 -0.409 0.000 1.308 52 I CB 1.644 39.101 38.000 -0.905 0.000 1.400 52 I HN 0.174 nan 8.210 nan 0.000 0.488 53 V N 6.430 126.279 119.914 -0.109 0.000 2.384 53 V HA 0.479 4.600 4.120 0.001 0.000 0.287 53 V C -0.041 176.056 176.094 0.005 0.000 1.020 53 V CA -0.411 61.862 62.300 -0.045 0.000 0.850 53 V CB 1.137 32.941 31.823 -0.032 0.000 0.987 53 V HN 1.024 nan 8.190 nan 0.000 0.436 54 C N 4.093 123.417 119.300 0.039 0.000 3.323 54 C HA 0.815 5.276 4.460 0.001 0.000 0.324 54 C C -3.090 171.930 174.990 0.050 0.000 1.428 54 C CA -2.265 56.807 59.018 0.091 0.000 1.368 54 C CB 1.791 29.667 27.740 0.227 0.000 1.731 54 C HN 0.576 nan 8.230 nan 0.000 0.455 55 P HA 0.314 nan 4.420 nan 0.000 0.268 55 P C 0.338 177.654 177.300 0.025 0.000 1.208 55 P CA 0.871 64.004 63.100 0.055 0.000 0.777 55 P CB 0.183 31.938 31.700 0.092 0.000 0.875 56 G N 1.601 110.388 108.800 -0.021 0.000 2.491 56 G HA2 0.233 4.194 3.960 0.001 0.000 0.242 56 G HA3 0.233 4.194 3.960 0.001 0.000 0.242 56 G C -0.538 174.394 174.900 0.053 0.000 1.266 56 G CA -0.257 44.780 45.100 -0.104 0.000 0.844 56 G HN 0.215 nan 8.290 nan 0.000 0.571 57 F N 0.061 119.942 119.950 -0.115 0.000 2.450 57 F HA 0.436 4.963 4.527 0.002 0.000 0.339 57 F C 0.915 176.820 175.800 0.176 0.000 1.146 57 F CA -1.113 56.819 58.000 -0.113 0.000 1.267 57 F CB 0.841 39.387 39.000 -0.756 0.000 1.178 57 F HN 0.135 nan 8.300 nan 0.000 0.585 58 I N 1.907 122.802 120.570 0.541 0.000 2.418 58 I HA 0.201 4.371 4.170 0.001 0.000 0.287 58 I C -0.911 175.491 176.117 0.475 0.000 1.008 58 I CA -0.660 60.897 61.300 0.428 0.000 1.104 58 I CB 1.809 39.948 38.000 0.232 0.000 1.264 58 I HN 0.337 nan 8.210 nan 0.000 0.438 59 D N 7.050 127.601 120.400 0.253 0.000 2.441 59 D HA 0.315 4.956 4.640 0.001 0.000 0.231 59 D C 0.512 176.783 176.300 -0.049 0.000 1.073 59 D CA -0.464 53.506 54.000 -0.050 0.000 0.850 59 D CB 1.289 41.678 40.800 -0.685 0.000 1.062 59 D HN 0.565 nan 8.370 nan 0.000 0.524 60 I N 0.907 121.480 120.570 0.004 0.000 3.812 60 I HA 0.302 4.473 4.170 0.001 0.000 0.320 60 I C -0.005 176.107 176.117 -0.008 0.000 1.276 60 I CA -0.111 61.164 61.300 -0.041 0.000 1.164 60 I CB -0.029 37.909 38.000 -0.103 0.000 1.009 60 I HN 0.294 nan 8.210 nan 0.000 0.431 61 H N 1.006 120.012 119.070 -0.108 0.000 2.808 61 H HA 0.613 5.170 4.556 0.001 0.000 0.268 61 H C -1.766 173.467 175.328 -0.158 0.000 1.306 61 H CA -0.547 55.428 56.048 -0.121 0.000 1.565 61 H CB 1.136 30.877 29.762 -0.035 0.000 1.632 61 H HN 0.083 nan 8.280 nan 0.000 0.525 62 V N 4.139 124.027 119.914 -0.043 0.000 2.656 62 V HA 0.212 4.332 4.120 0.001 0.000 0.307 62 V C -0.344 175.627 176.094 -0.205 0.000 1.051 62 V CA -0.850 61.393 62.300 -0.096 0.000 0.893 62 V CB 1.897 33.634 31.823 -0.143 0.000 0.999 62 V HN 0.729 nan 8.190 nan 0.000 0.426 63 H N 5.493 124.603 119.070 0.067 0.000 2.641 63 H HA 0.392 4.949 4.556 0.001 0.000 0.295 63 H C 0.348 175.698 175.328 0.037 0.000 1.070 63 H CA -0.245 55.822 56.048 0.032 0.000 1.257 63 H CB 1.804 31.553 29.762 -0.022 0.000 1.393 63 H HN 0.502 nan 8.280 nan 0.000 0.464 64 L N 2.270 123.543 121.223 0.084 0.000 2.567 64 L HA 0.038 4.378 4.340 0.001 0.000 0.225 64 L C 0.765 177.657 176.870 0.037 0.000 1.119 64 L CA 0.116 54.986 54.840 0.050 0.000 0.871 64 L CB 0.150 42.213 42.059 0.006 0.000 1.036 64 L HN 0.532 nan 8.230 nan 0.000 0.459 65 R N 0.385 120.909 120.500 0.041 0.000 3.770 65 R HA -0.186 4.155 4.340 0.001 0.000 0.305 65 R C -0.482 175.819 176.300 0.003 0.000 1.184 65 R CA 0.725 56.818 56.100 -0.012 0.000 0.823 65 R CB -2.489 27.752 30.300 -0.099 0.000 1.285 65 R HN 0.346 nan 8.270 nan 0.000 0.499 66 D N -0.008 120.425 120.400 0.055 0.000 2.602 66 D HA 0.334 4.975 4.640 0.001 0.000 0.245 66 D C -2.508 173.909 176.300 0.194 0.000 1.325 66 D CA -1.682 52.389 54.000 0.119 0.000 0.952 66 D CB 1.798 42.667 40.800 0.115 0.000 1.317 66 D HN -0.136 nan 8.370 nan 0.000 0.577 67 P HA 0.475 nan 4.420 nan 0.000 0.279 67 P C 0.681 177.989 177.300 0.014 0.000 1.252 67 P CA 0.201 63.321 63.100 0.035 0.000 0.811 67 P CB 1.719 33.315 31.700 -0.173 0.000 1.035 68 G N 1.037 109.841 108.800 0.007 0.000 2.541 68 G HA2 -0.167 3.794 3.960 0.001 0.000 0.201 68 G HA3 -0.167 3.794 3.960 0.001 0.000 0.201 68 G C 0.167 175.080 174.900 0.022 0.000 1.026 68 G CA -0.295 44.812 45.100 0.012 0.000 0.687 68 G HN 0.554 nan 8.290 nan 0.000 0.492 69 Q N 1.219 120.990 119.800 -0.048 0.000 2.563 69 Q HA 0.284 4.625 4.340 0.001 0.000 0.367 69 Q C 1.296 177.087 176.000 -0.349 0.000 0.845 69 Q CA 0.517 56.181 55.803 -0.231 0.000 1.077 69 Q CB 0.843 29.403 28.738 -0.296 0.000 1.409 69 Q HN 0.512 nan 8.270 nan 0.000 0.396 70 T N -2.859 111.636 114.554 -0.099 0.000 3.072 70 T HA -0.167 4.184 4.350 0.001 0.000 0.266 70 T C 1.551 176.241 174.700 -0.017 0.000 1.127 70 T CA 0.881 62.960 62.100 -0.036 0.000 1.107 70 T CB -0.447 68.456 68.868 0.060 0.000 0.910 70 T HN 0.577 nan 8.240 nan 0.000 0.513 71 Y N 1.187 121.501 120.300 0.022 0.000 2.571 71 Y HA 0.362 4.913 4.550 0.001 0.000 0.294 71 Y C 2.017 177.924 175.900 0.011 0.000 1.141 71 Y CA -0.081 58.029 58.100 0.017 0.000 1.308 71 Y CB -0.373 38.094 38.460 0.012 0.000 1.002 71 Y HN 0.124 nan 8.280 nan 0.000 0.551 72 K N -0.253 119.878 120.400 -0.448 0.000 2.242 72 K HA 0.139 4.460 4.320 0.001 0.000 0.200 72 K C -0.056 176.468 176.600 -0.128 0.000 1.050 72 K CA 0.831 56.950 56.287 -0.279 0.000 0.981 72 K CB 0.371 32.637 32.500 -0.390 0.000 0.795 72 K HN 0.193 nan 8.250 nan 0.000 0.477 73 E N 0.457 120.593 120.200 -0.107 0.000 2.393 73 E HA 0.077 4.427 4.350 0.001 0.000 0.282 73 E C -2.277 174.314 176.600 -0.015 0.000 1.096 73 E CA -0.526 55.862 56.400 -0.020 0.000 0.866 73 E CB 1.262 30.973 29.700 0.019 0.000 1.232 73 E HN 0.106 nan 8.360 nan 0.000 0.431 74 D N 1.210 121.617 120.400 0.012 0.000 2.652 74 D HA 0.330 4.970 4.640 0.001 0.000 0.285 74 D C 0.751 177.055 176.300 0.007 0.000 1.173 74 D CA -0.624 53.388 54.000 0.019 0.000 0.981 74 D CB 0.136 40.957 40.800 0.035 0.000 1.440 74 D HN 0.431 nan 8.370 nan 0.000 0.485 75 I N -0.132 120.437 120.570 -0.003 0.000 2.286 75 I HA -0.193 3.978 4.170 0.001 0.000 0.248 75 I C 2.330 178.427 176.117 -0.033 0.000 1.115 75 I CA 1.291 62.570 61.300 -0.035 0.000 1.392 75 I CB -0.123 37.832 38.000 -0.075 0.000 1.065 75 I HN 0.560 nan 8.210 nan 0.000 0.418 76 E N 0.832 121.020 120.200 -0.019 0.000 2.031 76 E HA -0.249 4.102 4.350 0.001 0.000 0.193 76 E C 2.314 178.912 176.600 -0.002 0.000 0.994 76 E CA 2.008 58.402 56.400 -0.010 0.000 0.800 76 E CB 0.026 29.728 29.700 0.002 0.000 0.752 76 E HN 0.519 nan 8.360 nan 0.000 0.447 77 S N -0.446 115.260 115.700 0.010 0.000 2.383 77 S HA -0.048 4.423 4.470 0.001 0.000 0.227 77 S C 2.160 176.761 174.600 0.001 0.000 1.026 77 S CA 0.949 59.162 58.200 0.021 0.000 0.981 77 S CB -0.554 62.670 63.200 0.040 0.000 0.818 77 S HN 0.370 nan 8.310 nan 0.000 0.472 78 G N 1.188 109.977 108.800 -0.020 0.000 2.408 78 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 78 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 78 G C 1.586 176.418 174.900 -0.112 0.000 1.150 78 G CA 0.903 45.950 45.100 -0.089 0.000 0.776 78 G HN 0.575 nan 8.290 nan 0.000 0.542 79 S N 0.100 115.760 115.700 -0.067 0.000 2.383 79 S HA -0.042 4.428 4.470 0.001 0.000 0.227 79 S C 2.410 176.987 174.600 -0.037 0.000 1.026 79 S CA 0.848 59.016 58.200 -0.053 0.000 0.981 79 S CB -0.123 63.056 63.200 -0.036 0.000 0.818 79 S HN 0.391 nan 8.310 nan 0.000 0.472 80 R N 0.176 120.662 120.500 -0.023 0.000 2.075 80 R HA -0.007 4.333 4.340 0.001 0.000 0.232 80 R C 2.509 178.782 176.300 -0.045 0.000 1.126 80 R CA 1.380 57.475 56.100 -0.010 0.000 0.963 80 R CB -0.698 29.614 30.300 0.020 0.000 0.858 80 R HN 0.370 nan 8.270 nan 0.000 0.435 81 C N 0.286 119.558 119.300 -0.046 0.000 2.413 81 C HA -0.126 4.335 4.460 0.001 0.000 0.276 81 C C 2.930 177.873 174.990 -0.079 0.000 1.248 81 C CA 0.938 59.922 59.018 -0.056 0.000 1.742 81 C CB -0.957 26.738 27.740 -0.075 0.000 2.017 81 C HN 0.610 nan 8.230 nan 0.000 0.481 82 A N 0.738 123.505 122.820 -0.088 0.000 1.873 82 A HA -0.094 4.227 4.320 0.001 0.000 0.215 82 A C 2.289 179.913 177.584 0.067 0.000 1.186 82 A CA 2.265 54.300 52.037 -0.002 0.000 0.616 82 A CB -0.843 18.131 19.000 -0.043 0.000 0.823 82 A HN 0.651 nan 8.150 nan 0.000 0.442 83 V N -2.682 117.208 119.914 -0.041 0.000 2.667 83 V HA 0.081 4.201 4.120 0.001 0.000 0.252 83 V C 2.419 178.292 176.094 -0.368 0.000 1.065 83 V CA 1.603 63.848 62.300 -0.093 0.000 1.083 83 V CB -1.251 30.567 31.823 -0.008 0.000 0.692 83 V HN 0.485 nan 8.190 nan 0.000 0.468 84 A N 1.143 123.614 122.820 -0.582 0.000 2.067 84 A HA 0.167 4.488 4.320 0.001 0.000 0.219 84 A C 2.191 179.382 177.584 -0.654 0.000 1.158 84 A CA 1.480 52.797 52.037 -1.199 0.000 0.661 84 A CB -1.053 17.467 19.000 -0.801 0.000 0.801 84 A HN 0.753 nan 8.150 nan 0.000 0.452 85 G N -2.286 106.364 108.800 -0.249 0.000 3.042 85 G HA2 0.377 4.338 3.960 0.001 0.000 0.212 85 G HA3 0.377 4.338 3.960 0.001 0.000 0.212 85 G C 1.064 175.856 174.900 -0.180 0.000 1.166 85 G CA 0.493 45.566 45.100 -0.046 0.000 0.767 85 G HN 1.572 nan 8.290 nan 0.000 0.546 86 G N -0.942 107.679 108.800 -0.298 0.000 2.176 86 G HA2 -0.236 3.725 3.960 0.001 0.000 0.232 86 G HA3 -0.236 3.725 3.960 0.001 0.000 0.232 86 G C 0.084 174.631 174.900 -0.588 0.000 0.986 86 G CA -0.295 44.458 45.100 -0.578 0.000 0.643 86 G HN 0.262 nan 8.290 nan 0.000 0.522 87 F N 1.643 121.549 119.950 -0.073 0.000 2.410 87 F HA 0.514 5.041 4.527 0.001 0.000 0.348 87 F C 1.751 177.529 175.800 -0.037 0.000 1.106 87 F CA 0.508 58.517 58.000 0.015 0.000 1.163 87 F CB 1.741 40.766 39.000 0.041 0.000 1.129 87 F HN 0.066 nan 8.300 nan 0.000 0.516 88 T N -2.607 112.024 114.554 0.130 0.000 2.990 88 T HA 0.175 4.526 4.350 0.001 0.000 0.250 88 T C 0.461 175.207 174.700 0.076 0.000 1.041 88 T CA 0.084 62.222 62.100 0.064 0.000 1.010 88 T CB 0.061 68.938 68.868 0.015 0.000 1.003 88 T HN 0.448 nan 8.240 nan 0.000 0.499 89 T N 2.953 117.583 114.554 0.127 0.000 2.928 89 T HA 0.673 5.023 4.350 0.001 0.000 0.296 89 T C -0.785 173.965 174.700 0.083 0.000 1.000 89 T CA -0.830 61.318 62.100 0.081 0.000 0.989 89 T CB 1.685 70.596 68.868 0.071 0.000 1.005 89 T HN 0.501 nan 8.240 nan 0.000 0.442 90 I N -0.313 120.258 120.570 0.003 0.000 2.689 90 I HA 0.896 5.066 4.170 0.001 0.000 0.299 90 I C -1.282 174.790 176.117 -0.074 0.000 1.059 90 I CA -1.344 59.919 61.300 -0.061 0.000 1.055 90 I CB 2.099 40.021 38.000 -0.129 0.000 1.243 90 I HN 0.250 nan 8.210 nan 0.000 0.425 91 V N 4.491 124.349 119.914 -0.094 0.000 2.357 91 V HA 0.288 4.409 4.120 0.001 0.000 0.284 91 V C 0.304 176.325 176.094 -0.123 0.000 1.018 91 V CA -0.547 61.687 62.300 -0.109 0.000 0.841 91 V CB 1.098 32.848 31.823 -0.121 0.000 0.991 91 V HN 1.029 nan 8.190 nan 0.000 0.437 92 C N 5.787 125.015 119.300 -0.120 0.000 2.401 92 C HA 0.722 5.182 4.460 0.001 0.000 0.365 92 C C 0.233 175.141 174.990 -0.137 0.000 1.250 92 C CA -1.022 57.924 59.018 -0.121 0.000 2.131 92 C CB 0.388 28.079 27.740 -0.083 0.000 2.445 92 C HN 0.735 nan 8.230 nan 0.000 0.550 93 M N 4.256 123.750 119.600 -0.176 0.000 2.255 93 M HA 0.306 4.786 4.480 0.001 0.000 0.336 93 M C -1.341 174.929 176.300 -0.050 0.000 1.135 93 M CA -2.423 52.781 55.300 -0.161 0.000 1.145 93 M CB 0.722 33.146 32.600 -0.293 0.000 1.473 93 M HN 0.584 nan 8.290 nan 0.000 0.462 94 P HA 0.046 nan 4.420 nan 0.000 0.262 94 P C -0.085 177.248 177.300 0.055 0.000 1.304 94 P CA 0.342 63.450 63.100 0.013 0.000 0.859 94 P CB -0.316 31.386 31.700 0.004 0.000 1.310 95 N N 0.487 119.242 118.700 0.091 0.000 2.843 95 N HA 0.006 4.747 4.740 0.001 0.000 0.284 95 N C 0.091 175.653 175.510 0.086 0.000 1.274 95 N CA 0.035 53.145 53.050 0.099 0.000 1.045 95 N CB -1.124 37.441 38.487 0.130 0.000 1.370 95 N HN 0.037 nan 8.380 nan 0.000 0.525 96 T N -2.104 112.491 114.554 0.068 0.000 2.770 96 T HA 0.251 4.602 4.350 0.001 0.000 0.281 96 T C -0.057 174.663 174.700 0.034 0.000 0.981 96 T CA -0.780 61.350 62.100 0.051 0.000 0.955 96 T CB 0.932 69.832 68.868 0.053 0.000 1.060 96 T HN 0.178 nan 8.240 nan 0.000 0.531 97 N N 1.931 120.641 118.700 0.018 0.000 2.504 97 N HA 0.416 5.156 4.740 0.001 0.000 0.280 97 N C -2.932 172.567 175.510 -0.019 0.000 1.052 97 N CA -2.010 51.044 53.050 0.008 0.000 0.887 97 N CB 1.433 39.928 38.487 0.014 0.000 1.323 97 N HN 0.390 nan 8.380 nan 0.000 0.509 98 P HA 0.255 nan 4.420 nan 0.000 0.272 98 P C -2.712 174.594 177.300 0.010 0.000 1.223 98 P CA -0.905 62.190 63.100 -0.009 0.000 0.784 98 P CB 0.031 31.720 31.700 -0.019 0.000 0.923 99 P HA 0.153 nan 4.420 nan 0.000 0.272 99 P C 0.143 177.470 177.300 0.045 0.000 1.230 99 P CA -0.028 63.097 63.100 0.041 0.000 0.788 99 P CB 0.513 32.242 31.700 0.049 0.000 0.949 100 I N 2.044 122.644 120.570 0.050 0.000 2.366 100 I HA 0.014 4.184 4.170 0.001 0.000 0.302 100 I C 0.791 176.953 176.117 0.075 0.000 1.194 100 I CA 0.600 61.931 61.300 0.052 0.000 1.667 100 I CB -0.792 37.225 38.000 0.028 0.000 1.501 100 I HN 0.348 nan 8.210 nan 0.000 0.776 101 D N 2.688 123.136 120.400 0.080 0.000 2.540 101 D HA 0.066 4.707 4.640 0.001 0.000 0.229 101 D C -0.133 176.224 176.300 0.096 0.000 1.250 101 D CA -0.279 53.784 54.000 0.104 0.000 0.817 101 D CB 0.079 40.935 40.800 0.094 0.000 1.060 101 D HN 0.538 nan 8.370 nan 0.000 0.508 102 N N -1.804 116.944 118.700 0.080 0.000 2.825 102 N HA 0.225 4.966 4.740 0.001 0.000 0.253 102 N C 0.643 176.194 175.510 0.068 0.000 1.426 102 N CA -0.180 52.915 53.050 0.074 0.000 0.851 102 N CB 0.956 39.477 38.487 0.057 0.000 1.470 102 N HN -0.209 nan 8.380 nan 0.000 0.517 103 T N -4.327 110.265 114.554 0.064 0.000 2.995 103 T HA -0.060 4.291 4.350 0.001 0.000 0.269 103 T C 1.296 176.029 174.700 0.055 0.000 1.091 103 T CA 1.561 63.695 62.100 0.057 0.000 1.128 103 T CB -0.802 68.098 68.868 0.053 0.000 0.891 103 T HN 0.542 nan 8.240 nan 0.000 0.492 104 T N 2.064 116.649 114.554 0.053 0.000 2.746 104 T HA -0.047 4.303 4.350 0.001 0.000 0.267 104 T C 2.087 176.835 174.700 0.079 0.000 1.039 104 T CA 1.320 63.454 62.100 0.056 0.000 1.142 104 T CB -0.498 68.391 68.868 0.036 0.000 0.866 104 T HN 0.291 nan 8.240 nan 0.000 0.444 105 V N 1.091 121.046 119.914 0.068 0.000 2.453 105 V HA -0.099 4.021 4.120 0.001 0.000 0.247 105 V C 2.636 178.810 176.094 0.133 0.000 1.048 105 V CA 1.006 63.363 62.300 0.094 0.000 1.049 105 V CB -0.683 31.174 31.823 0.057 0.000 0.672 105 V HN 0.299 nan 8.190 nan 0.000 0.457 106 V N 0.961 120.924 119.914 0.082 0.000 2.295 106 V HA -0.307 3.814 4.120 0.001 0.000 0.246 106 V C 2.377 178.504 176.094 0.054 0.000 1.049 106 V CA 2.609 64.940 62.300 0.051 0.000 1.024 106 V CB -1.006 30.833 31.823 0.026 0.000 0.648 106 V HN 0.681 nan 8.190 nan 0.000 0.447 107 N N -0.461 118.278 118.700 0.066 0.000 2.104 107 N HA -0.262 4.479 4.740 0.001 0.000 0.190 107 N C 1.827 177.383 175.510 0.077 0.000 1.024 107 N CA 1.903 54.986 53.050 0.057 0.000 0.853 107 N CB -0.420 38.102 38.487 0.058 0.000 1.008 107 N HN 0.599 nan 8.380 nan 0.000 0.424 108 Y N 0.649 120.948 120.300 -0.001 0.000 2.128 108 Y HA -0.129 4.422 4.550 0.001 0.000 0.284 108 Y C 1.950 177.847 175.900 -0.005 0.000 1.154 108 Y CA 1.743 59.843 58.100 -0.000 0.000 1.149 108 Y CB -0.380 38.082 38.460 0.004 0.000 0.976 108 Y HN 0.145 nan 8.280 nan 0.000 0.505 109 I N -0.315 120.220 120.570 -0.058 0.000 2.252 109 I HA -0.314 3.857 4.170 0.001 0.000 0.245 109 I C 2.320 178.335 176.117 -0.169 0.000 1.102 109 I CA 1.193 62.389 61.300 -0.173 0.000 1.385 109 I CB -0.356 37.633 38.000 -0.019 0.000 1.064 109 I HN 0.269 nan 8.210 nan 0.000 0.414 110 L N -0.145 121.021 121.223 -0.096 0.000 2.083 110 L HA -0.218 4.123 4.340 0.001 0.000 0.209 110 L C 2.704 179.517 176.870 -0.094 0.000 1.083 110 L CA 1.097 55.888 54.840 -0.081 0.000 0.752 110 L CB -0.624 41.406 42.059 -0.048 0.000 0.899 110 L HN 0.317 nan 8.230 nan 0.000 0.433 111 Q N 0.068 119.804 119.800 -0.106 0.000 2.079 111 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 111 Q C 2.226 178.138 176.000 -0.146 0.000 0.974 111 Q CA 1.115 56.857 55.803 -0.101 0.000 0.840 111 Q CB -0.200 28.498 28.738 -0.067 0.000 0.898 111 Q HN 0.401 nan 8.270 nan 0.000 0.430 112 K N 0.511 120.752 120.400 -0.265 0.000 2.032 112 K HA -0.103 4.217 4.320 0.001 0.000 0.209 112 K C 2.196 178.701 176.600 -0.159 0.000 1.048 112 K CA 1.182 57.311 56.287 -0.264 0.000 0.927 112 K CB -0.356 31.869 32.500 -0.457 0.000 0.712 112 K HN 0.090 nan 8.250 nan 0.000 0.441 113 S N 0.902 116.514 115.700 -0.146 0.000 2.382 113 S HA -0.124 4.347 4.470 0.001 0.000 0.228 113 S C 1.830 176.390 174.600 -0.068 0.000 1.027 113 S CA 1.349 59.492 58.200 -0.095 0.000 0.991 113 S CB 0.055 63.203 63.200 -0.086 0.000 0.823 113 S HN 0.234 nan 8.310 nan 0.000 0.469 114 K N 0.759 121.119 120.400 -0.067 0.000 2.097 114 K HA -0.052 4.269 4.320 0.001 0.000 0.205 114 K C 2.509 179.085 176.600 -0.039 0.000 1.050 114 K CA 1.471 57.731 56.287 -0.046 0.000 0.938 114 K CB -0.236 32.239 32.500 -0.042 0.000 0.718 114 K HN 0.572 nan 8.250 nan 0.000 0.442 115 S N 0.069 115.740 115.700 -0.048 0.000 2.406 115 S HA -0.059 4.411 4.470 0.001 0.000 0.228 115 S C 2.025 176.608 174.600 -0.029 0.000 1.020 115 S CA 0.729 58.907 58.200 -0.036 0.000 0.965 115 S CB -0.193 62.984 63.200 -0.039 0.000 0.798 115 S HN 0.004 nan 8.310 nan 0.000 0.488 116 V N 1.719 121.611 119.914 -0.037 0.000 2.453 116 V HA 0.177 4.298 4.120 0.001 0.000 0.247 116 V C 1.955 178.040 176.094 -0.015 0.000 1.048 116 V CA 1.000 63.285 62.300 -0.025 0.000 1.049 116 V CB -1.782 30.021 31.823 -0.034 0.000 0.672 116 V HN 0.808 nan 8.190 nan 0.000 0.457 117 G N -0.120 108.669 108.800 -0.018 0.000 2.338 117 G HA2 -0.262 3.698 3.960 0.001 0.000 0.296 117 G HA3 -0.262 3.698 3.960 0.001 0.000 0.296 117 G C 0.315 175.214 174.900 -0.000 0.000 1.040 117 G CA 0.989 46.083 45.100 -0.009 0.000 1.004 117 G HN 0.447 nan 8.290 nan 0.000 0.509 118 L N -1.506 119.716 121.223 -0.002 0.000 2.920 118 L HA 0.307 4.648 4.340 0.001 0.000 0.168 118 L C 1.759 178.633 176.870 0.006 0.000 1.141 118 L CA 0.707 55.552 54.840 0.008 0.000 0.859 118 L CB -0.090 41.975 42.059 0.010 0.000 1.398 118 L HN 0.626 nan 8.230 nan 0.000 0.517 119 C N -0.717 118.582 119.300 -0.001 0.000 2.562 119 C HA 0.636 5.097 4.460 0.001 0.000 0.332 119 C C 0.331 175.315 174.990 -0.009 0.000 1.201 119 C CA -1.153 57.868 59.018 0.004 0.000 1.803 119 C CB 1.693 29.444 27.740 0.017 0.000 2.328 119 C HN 0.375 nan 8.230 nan 0.000 0.500 120 R N 1.144 121.641 120.500 -0.005 0.000 2.401 120 R HA 0.536 4.876 4.340 0.001 0.000 0.299 120 R C -1.088 175.195 176.300 -0.028 0.000 1.064 120 R CA -0.061 56.029 56.100 -0.017 0.000 1.000 120 R CB 0.420 30.713 30.300 -0.011 0.000 0.973 120 R HN 0.756 nan 8.270 nan 0.000 0.438 121 V N 7.220 127.107 119.914 -0.045 0.000 2.370 121 V HA 0.300 4.421 4.120 0.001 0.000 0.283 121 V C -0.051 176.004 176.094 -0.065 0.000 1.023 121 V CA -0.674 61.591 62.300 -0.059 0.000 0.857 121 V CB 1.459 33.241 31.823 -0.069 0.000 0.985 121 V HN 0.669 nan 8.190 nan 0.000 0.443 122 L N 8.199 129.378 121.223 -0.073 0.000 2.287 122 L HA 0.519 4.859 4.340 0.001 0.000 0.287 122 L C -2.278 174.527 176.870 -0.109 0.000 1.022 122 L CA -1.689 53.098 54.840 -0.088 0.000 0.814 122 L CB 2.316 44.321 42.059 -0.090 0.000 1.217 122 L HN 0.418 nan 8.230 nan 0.000 0.420 123 P HA 0.229 nan 4.420 nan 0.000 0.281 123 P C -0.703 176.481 177.300 -0.194 0.000 1.249 123 P CA -0.342 62.685 63.100 -0.123 0.000 0.810 123 P CB 1.362 33.009 31.700 -0.088 0.000 1.008 124 T N -1.339 113.091 114.554 -0.207 0.000 2.940 124 T HA 0.734 5.085 4.350 0.001 0.000 0.288 124 T C 0.402 174.943 174.700 -0.266 0.000 1.033 124 T CA -0.813 61.092 62.100 -0.325 0.000 1.033 124 T CB 1.430 70.126 68.868 -0.288 0.000 1.079 124 T HN 0.448 nan 8.240 nan 0.000 0.496 125 G N 0.481 109.049 108.800 -0.387 0.000 2.491 125 G HA2 0.598 4.559 3.960 0.001 0.000 0.327 125 G HA3 0.598 4.559 3.960 0.001 0.000 0.327 125 G C 0.073 175.043 174.900 0.116 0.000 1.189 125 G CA -0.694 44.386 45.100 -0.033 0.000 0.956 125 G HN 1.067 nan 8.290 nan 0.000 0.491 126 T N -1.537 113.130 114.554 0.189 0.000 2.882 126 T HA 0.313 4.664 4.350 0.001 0.000 0.287 126 T C 1.427 176.293 174.700 0.276 0.000 1.014 126 T CA -0.564 61.644 62.100 0.180 0.000 1.049 126 T CB 1.349 70.301 68.868 0.140 0.000 1.001 126 T HN 0.226 nan 8.240 nan 0.000 0.525 127 I N 0.957 121.675 120.570 0.246 0.000 2.333 127 I HA 0.027 4.198 4.170 0.001 0.000 0.246 127 I C 1.492 177.774 176.117 0.275 0.000 1.106 127 I CA 0.799 62.307 61.300 0.347 0.000 1.411 127 I CB -0.157 37.996 38.000 0.255 0.000 1.082 127 I HN 0.877 nan 8.210 nan 0.000 0.420 128 T N -1.647 113.005 114.554 0.164 0.000 2.924 128 T HA 0.369 4.719 4.350 0.001 0.000 0.291 128 T C -0.212 174.542 174.700 0.091 0.000 1.045 128 T CA -1.081 61.078 62.100 0.098 0.000 1.015 128 T CB 1.832 70.737 68.868 0.062 0.000 1.103 128 T HN -0.164 nan 8.240 nan 0.000 0.496 129 K N 0.950 121.387 120.400 0.062 0.000 2.448 129 K HA 0.282 4.602 4.320 0.001 0.000 0.278 129 K C 1.519 178.149 176.600 0.050 0.000 1.009 129 K CA 0.995 57.316 56.287 0.056 0.000 0.995 129 K CB 0.191 32.714 32.500 0.037 0.000 0.917 129 K HN 1.204 nan 8.250 nan 0.000 0.481 130 G N 3.023 111.854 108.800 0.051 0.000 2.225 130 G HA2 -0.414 3.547 3.960 0.001 0.000 0.272 130 G HA3 -0.414 3.547 3.960 0.001 0.000 0.272 130 G C 0.291 175.221 174.900 0.049 0.000 0.996 130 G CA 0.885 46.012 45.100 0.045 0.000 0.710 130 G HN 0.798 nan 8.290 nan 0.000 0.522 131 R N -2.032 118.505 120.500 0.061 0.000 3.610 131 R HA -0.221 4.119 4.340 0.001 0.000 0.274 131 R C 1.454 177.784 176.300 0.050 0.000 1.123 131 R CA 1.428 57.566 56.100 0.063 0.000 0.747 131 R CB -0.907 29.431 30.300 0.063 0.000 1.149 131 R HN 0.430 nan 8.270 nan 0.000 0.471 132 K N -0.482 119.943 120.400 0.042 0.000 2.361 132 K HA 0.061 4.382 4.320 0.001 0.000 0.196 132 K C 1.546 178.163 176.600 0.029 0.000 1.039 132 K CA 1.148 57.454 56.287 0.032 0.000 1.001 132 K CB 0.484 32.999 32.500 0.025 0.000 0.795 132 K HN 0.565 nan 8.250 nan 0.000 0.495 133 G N 1.512 110.332 108.800 0.033 0.000 2.175 133 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 133 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 133 G C 0.972 175.883 174.900 0.017 0.000 0.982 133 G CA 0.427 45.545 45.100 0.029 0.000 0.641 133 G HN 0.225 nan 8.290 nan 0.000 0.527 134 K N -0.021 120.387 120.400 0.013 0.000 2.240 134 K HA 0.200 4.521 4.320 0.001 0.000 0.202 134 K C 0.763 177.358 176.600 -0.008 0.000 1.053 134 K CA 0.479 56.767 56.287 0.002 0.000 0.973 134 K CB 0.610 33.112 32.500 0.003 0.000 0.924 134 K HN 0.485 nan 8.250 nan 0.000 0.477 135 E N 1.437 121.634 120.200 -0.006 0.000 2.165 135 E HA 0.249 4.599 4.350 0.001 0.000 0.266 135 E C -1.030 175.553 176.600 -0.029 0.000 0.889 135 E CA -0.392 55.996 56.400 -0.021 0.000 0.756 135 E CB 1.470 31.163 29.700 -0.012 0.000 1.131 135 E HN 0.054 nan 8.360 nan 0.000 0.411 136 I N 3.647 124.172 120.570 -0.075 0.000 2.648 136 I HA 0.173 4.344 4.170 0.001 0.000 0.284 136 I C 0.306 176.354 176.117 -0.114 0.000 1.153 136 I CA -0.023 61.196 61.300 -0.136 0.000 1.426 136 I CB 0.621 38.453 38.000 -0.280 0.000 1.381 136 I HN 0.725 nan 8.210 nan 0.000 0.571 137 A N 5.769 128.574 122.820 -0.026 0.000 2.327 137 A HA 0.036 4.356 4.320 0.001 0.000 0.255 137 A C -0.009 177.585 177.584 0.016 0.000 1.099 137 A CA -0.352 51.731 52.037 0.076 0.000 0.801 137 A CB 0.144 19.295 19.000 0.253 0.000 1.062 137 A HN 0.764 nan 8.150 nan 0.000 0.496 138 D N 0.565 121.025 120.400 0.100 0.000 2.517 138 D HA 0.211 4.852 4.640 0.001 0.000 0.220 138 D C 0.419 176.851 176.300 0.219 0.000 1.158 138 D CA -0.252 53.806 54.000 0.098 0.000 0.992 138 D CB -0.603 40.258 40.800 0.101 0.000 1.058 138 D HN 0.291 nan 8.370 nan 0.000 0.516 139 F N 1.454 121.303 119.950 -0.169 0.000 2.161 139 F HA -0.183 4.345 4.527 0.001 0.000 0.300 139 F C 1.908 177.726 175.800 0.030 0.000 1.089 139 F CA 0.754 58.558 58.000 -0.327 0.000 1.282 139 F CB -1.263 37.380 39.000 -0.595 0.000 1.010 139 F HN 0.454 nan 8.300 nan 0.000 0.485 140 Y N 0.551 120.943 120.300 0.153 0.000 2.145 140 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 140 Y C 2.622 178.593 175.900 0.119 0.000 1.145 140 Y CA 1.997 60.170 58.100 0.122 0.000 1.148 140 Y CB -0.437 38.062 38.460 0.066 0.000 0.981 140 Y HN -0.071 nan 8.280 nan 0.000 0.507 141 S N 0.526 116.375 115.700 0.248 0.000 2.368 141 S HA -0.184 4.287 4.470 0.001 0.000 0.225 141 S C 2.006 176.660 174.600 0.091 0.000 1.030 141 S CA 1.593 59.879 58.200 0.143 0.000 0.999 141 S CB -0.580 62.714 63.200 0.157 0.000 0.844 141 S HN 0.433 nan 8.310 nan 0.000 0.459 142 L N 1.284 122.606 121.223 0.166 0.000 2.046 142 L HA -0.121 4.220 4.340 0.001 0.000 0.208 142 L C 2.571 179.511 176.870 0.117 0.000 1.077 142 L CA 1.325 56.275 54.840 0.182 0.000 0.747 142 L CB -0.431 41.839 42.059 0.352 0.000 0.896 142 L HN 0.268 nan 8.230 nan 0.000 0.432 143 K N -0.035 120.461 120.400 0.160 0.000 2.057 143 K HA -0.190 4.131 4.320 0.001 0.000 0.207 143 K C 2.043 178.593 176.600 -0.082 0.000 1.049 143 K CA 1.224 57.533 56.287 0.036 0.000 0.931 143 K CB 0.095 32.635 32.500 0.067 0.000 0.714 143 K HN 0.161 nan 8.250 nan 0.000 0.440 144 E N 0.087 120.192 120.200 -0.159 0.000 2.204 144 E HA -0.141 4.210 4.350 0.001 0.000 0.195 144 E C 1.704 178.258 176.600 -0.078 0.000 0.990 144 E CA 1.059 57.355 56.400 -0.173 0.000 0.821 144 E CB -0.024 29.533 29.700 -0.239 0.000 0.750 144 E HN 0.439 nan 8.360 nan 0.000 0.477 145 A N -0.391 122.404 122.820 -0.041 0.000 2.119 145 A HA 0.223 4.543 4.320 0.001 0.000 0.216 145 A C 1.733 179.297 177.584 -0.033 0.000 1.152 145 A CA 1.404 53.430 52.037 -0.020 0.000 0.708 145 A CB 0.172 19.177 19.000 0.008 0.000 0.805 145 A HN 0.312 nan 8.150 nan 0.000 0.460 146 G N -2.714 106.053 108.800 -0.054 0.000 2.370 146 G HA2 -0.118 3.843 3.960 0.001 0.000 0.174 146 G HA3 -0.118 3.843 3.960 0.001 0.000 0.174 146 G C 0.081 174.915 174.900 -0.111 0.000 1.002 146 G CA -0.168 44.889 45.100 -0.071 0.000 0.730 146 G HN 0.430 nan 8.290 nan 0.000 0.497 147 C N 1.467 120.682 119.300 -0.141 0.000 2.644 147 C HA 0.475 4.936 4.460 0.001 0.000 0.417 147 C C 2.185 176.980 174.990 -0.325 0.000 1.304 147 C CA 0.514 59.365 59.018 -0.279 0.000 2.035 147 C CB 0.962 28.450 27.740 -0.420 0.000 2.673 147 C HN 0.877 nan 8.230 nan 0.000 0.602 148 V N 0.265 119.965 119.914 -0.357 0.000 3.605 148 V HA 0.608 4.729 4.120 0.001 0.000 0.284 148 V C 0.541 176.422 176.094 -0.356 0.000 1.386 148 V CA 0.817 62.949 62.300 -0.280 0.000 1.053 148 V CB -0.869 30.841 31.823 -0.188 0.000 0.857 148 V HN 1.113 nan 8.190 nan 0.000 0.436 149 A N -0.304 122.161 122.820 -0.592 0.000 2.564 149 A HA 0.843 5.164 4.320 0.001 0.000 0.291 149 A C -1.871 175.108 177.584 -1.009 0.000 1.102 149 A CA -0.537 51.150 52.037 -0.584 0.000 0.660 149 A CB 1.119 19.911 19.000 -0.347 0.000 1.283 149 A HN 0.282 nan 8.150 nan 0.000 0.430 150 F N -0.259 119.520 119.950 -0.284 0.000 2.569 150 F HA 0.814 5.341 4.527 0.001 0.000 0.312 150 F C 0.381 176.077 175.800 -0.174 0.000 1.109 150 F CA -0.162 57.645 58.000 -0.321 0.000 0.919 150 F CB 2.795 41.376 39.000 -0.699 0.000 1.211 150 F HN 0.718 nan 8.300 nan 0.000 0.446 151 T N 0.242 114.824 114.554 0.048 0.000 2.885 151 T HA 0.284 4.635 4.350 0.001 0.000 0.322 151 T C -1.000 173.745 174.700 0.074 0.000 1.387 151 T CA -0.555 61.572 62.100 0.044 0.000 1.041 151 T CB 1.509 70.364 68.868 -0.022 0.000 1.287 151 T HN 0.530 nan 8.240 nan 0.000 0.491 152 D N 1.644 122.093 120.400 0.081 0.000 2.368 152 D HA 0.168 4.809 4.640 0.001 0.000 0.218 152 D C 0.146 176.494 176.300 0.079 0.000 1.112 152 D CA -0.053 53.997 54.000 0.084 0.000 0.834 152 D CB 0.042 40.892 40.800 0.084 0.000 0.953 152 D HN 0.602 nan 8.370 nan 0.000 0.505 153 D N 0.266 120.710 120.400 0.073 0.000 3.587 153 D HA -0.112 4.529 4.640 0.001 0.000 0.190 153 D C 1.399 177.777 176.300 0.129 0.000 1.039 153 D CA 1.946 56.005 54.000 0.099 0.000 0.710 153 D CB 0.330 41.181 40.800 0.086 0.000 1.146 153 D HN 0.406 nan 8.370 nan 0.000 0.552 154 G N 2.267 111.143 108.800 0.127 0.000 2.905 154 G HA2 -0.154 3.806 3.960 0.001 0.000 0.199 154 G HA3 -0.154 3.806 3.960 0.001 0.000 0.199 154 G C -0.095 174.851 174.900 0.076 0.000 1.370 154 G CA 0.442 45.600 45.100 0.096 0.000 0.966 154 G HN 1.407 nan 8.290 nan 0.000 0.522 155 S N 2.379 118.125 115.700 0.077 0.000 2.605 155 S HA 0.742 5.212 4.470 0.001 0.000 0.308 155 S C -2.643 172.003 174.600 0.077 0.000 1.113 155 S CA -1.010 57.231 58.200 0.068 0.000 1.049 155 S CB 3.062 66.294 63.200 0.054 0.000 1.001 155 S HN 0.503 nan 8.310 nan 0.000 0.480 156 P HA 0.076 nan 4.420 nan 0.000 0.267 156 P C -0.183 177.148 177.300 0.052 0.000 1.200 156 P CA -0.271 62.877 63.100 0.080 0.000 0.772 156 P CB 0.428 32.169 31.700 0.070 0.000 0.855 157 V N 4.504 124.446 119.914 0.048 0.000 2.585 157 V HA -0.059 4.062 4.120 0.001 0.000 0.296 157 V C 1.833 177.939 176.094 0.019 0.000 1.035 157 V CA 0.559 62.882 62.300 0.038 0.000 1.084 157 V CB 0.329 32.178 31.823 0.044 0.000 0.953 157 V HN 0.552 nan 8.190 nan 0.000 0.483 158 M N 1.906 121.515 119.600 0.016 0.000 2.556 158 M HA 0.164 4.645 4.480 0.001 0.000 0.264 158 M C 0.721 177.022 176.300 0.003 0.000 1.163 158 M CA 0.534 55.837 55.300 0.006 0.000 1.186 158 M CB -0.505 32.100 32.600 0.009 0.000 1.321 158 M HN 0.732 nan 8.290 nan 0.000 0.485 159 D N 0.687 121.091 120.400 0.005 0.000 2.317 159 D HA 0.144 4.784 4.640 0.001 0.000 0.252 159 D C 0.713 177.013 176.300 0.000 0.000 1.174 159 D CA 0.243 54.244 54.000 0.002 0.000 0.866 159 D CB 1.171 41.971 40.800 0.001 0.000 1.127 159 D HN -0.050 nan 8.370 nan 0.000 0.467 160 S N 1.704 117.403 115.700 -0.002 0.000 2.419 160 S HA -0.175 4.295 4.470 0.001 0.000 0.233 160 S C 1.969 176.567 174.600 -0.003 0.000 1.016 160 S CA 1.144 59.342 58.200 -0.002 0.000 0.974 160 S CB -0.175 63.023 63.200 -0.002 0.000 0.786 160 S HN 0.688 nan 8.310 nan 0.000 0.492 161 S N 1.074 116.771 115.700 -0.006 0.000 2.406 161 S HA -0.007 4.464 4.470 0.001 0.000 0.228 161 S C 1.839 176.429 174.600 -0.016 0.000 1.020 161 S CA 0.813 59.007 58.200 -0.011 0.000 0.965 161 S CB -0.467 62.725 63.200 -0.013 0.000 0.798 161 S HN 0.274 nan 8.310 nan 0.000 0.488 162 V N 1.734 121.641 119.914 -0.012 0.000 2.307 162 V HA -0.092 4.028 4.120 0.001 0.000 0.245 162 V C 2.657 178.750 176.094 -0.002 0.000 1.045 162 V CA 2.122 64.414 62.300 -0.014 0.000 1.024 162 V CB -0.788 31.034 31.823 -0.001 0.000 0.651 162 V HN 0.541 nan 8.190 nan 0.000 0.449 163 M N 0.356 119.962 119.600 0.010 0.000 2.159 163 M HA -0.153 4.328 4.480 0.001 0.000 0.263 163 M C 2.184 178.493 176.300 0.016 0.000 1.063 163 M CA 1.848 57.161 55.300 0.023 0.000 1.110 163 M CB -0.683 31.927 32.600 0.016 0.000 1.374 163 M HN 0.228 nan 8.290 nan 0.000 0.411 164 R N -0.275 120.226 120.500 0.001 0.000 2.073 164 R HA -0.127 4.214 4.340 0.001 0.000 0.229 164 R C 2.045 178.339 176.300 -0.010 0.000 1.120 164 R CA 1.581 57.680 56.100 -0.002 0.000 0.967 164 R CB -0.158 30.139 30.300 -0.005 0.000 0.862 164 R HN 0.358 nan 8.270 nan 0.000 0.436 165 K N 0.146 120.527 120.400 -0.031 0.000 2.057 165 K HA -0.092 4.229 4.320 0.001 0.000 0.207 165 K C 2.101 178.649 176.600 -0.087 0.000 1.049 165 K CA 1.514 57.760 56.287 -0.069 0.000 0.931 165 K CB -0.140 32.299 32.500 -0.100 0.000 0.714 165 K HN 0.247 nan 8.250 nan 0.000 0.440 166 A N 1.149 123.943 122.820 -0.043 0.000 1.898 166 A HA -0.120 4.201 4.320 0.001 0.000 0.216 166 A C 2.097 179.770 177.584 0.147 0.000 1.181 166 A CA 1.227 53.294 52.037 0.051 0.000 0.620 166 A CB -0.583 18.526 19.000 0.183 0.000 0.819 166 A HN 0.161 nan 8.150 nan 0.000 0.442 167 L N -0.652 120.625 121.223 0.090 0.000 2.141 167 L HA -0.184 4.157 4.340 0.001 0.000 0.209 167 L C 2.561 179.475 176.870 0.072 0.000 1.094 167 L CA 1.392 56.285 54.840 0.088 0.000 0.763 167 L CB -0.466 41.625 42.059 0.053 0.000 0.908 167 L HN 0.479 nan 8.230 nan 0.000 0.437 168 E N -0.001 120.220 120.200 0.035 0.000 2.051 168 E HA -0.230 4.120 4.350 0.001 0.000 0.192 168 E C 2.340 178.961 176.600 0.035 0.000 0.991 168 E CA 1.016 57.430 56.400 0.023 0.000 0.799 168 E CB -0.098 29.597 29.700 -0.008 0.000 0.748 168 E HN 0.433 nan 8.360 nan 0.000 0.449 169 L N 0.548 121.781 121.223 0.017 0.000 2.017 169 L HA -0.183 4.158 4.340 0.001 0.000 0.208 169 L C 2.568 179.546 176.870 0.179 0.000 1.073 169 L CA 1.015 55.879 54.840 0.041 0.000 0.745 169 L CB -0.419 41.554 42.059 -0.144 0.000 0.894 169 L HN 0.161 nan 8.230 nan 0.000 0.432 170 A N -0.005 122.965 122.820 0.250 0.000 1.917 170 A HA -0.279 4.041 4.320 0.001 0.000 0.219 170 A C 2.462 180.140 177.584 0.157 0.000 1.182 170 A CA 2.304 54.480 52.037 0.230 0.000 0.633 170 A CB -0.796 18.333 19.000 0.216 0.000 0.819 170 A HN 0.606 nan 8.150 nan 0.000 0.448 171 S N -0.600 115.172 115.700 0.120 0.000 2.382 171 S HA -0.245 4.225 4.470 0.001 0.000 0.228 171 S C 1.920 176.573 174.600 0.089 0.000 1.027 171 S CA 1.430 59.687 58.200 0.095 0.000 0.991 171 S CB -0.528 62.714 63.200 0.070 0.000 0.823 171 S HN 0.693 nan 8.310 nan 0.000 0.469 172 Q N 0.705 120.560 119.800 0.091 0.000 2.119 172 Q HA 0.170 4.510 4.340 0.001 0.000 0.201 172 Q C 2.013 178.081 176.000 0.113 0.000 0.972 172 Q CA 1.284 57.141 55.803 0.089 0.000 0.847 172 Q CB -0.336 28.450 28.738 0.081 0.000 0.903 172 Q HN 0.563 nan 8.270 nan 0.000 0.433 173 L N -1.109 120.198 121.223 0.141 0.000 2.567 173 L HA 0.194 4.535 4.340 0.001 0.000 0.225 173 L C 1.005 177.941 176.870 0.111 0.000 1.119 173 L CA 0.258 55.185 54.840 0.146 0.000 0.871 173 L CB 0.024 42.199 42.059 0.193 0.000 1.036 173 L HN 0.357 nan 8.230 nan 0.000 0.459 174 G N 1.490 110.353 108.800 0.105 0.000 2.221 174 G HA2 -0.227 3.733 3.960 0.001 0.000 0.265 174 G HA3 -0.227 3.733 3.960 0.001 0.000 0.265 174 G C 0.069 175.020 174.900 0.085 0.000 1.041 174 G CA 0.373 45.526 45.100 0.088 0.000 0.807 174 G HN 0.293 nan 8.290 nan 0.000 0.502 175 V N -3.243 116.731 119.914 0.100 0.000 2.864 175 V HA 0.984 5.104 4.120 0.001 0.000 0.314 175 V C -2.060 174.062 176.094 0.046 0.000 1.073 175 V CA -2.420 59.915 62.300 0.059 0.000 0.956 175 V CB 2.433 34.288 31.823 0.053 0.000 1.023 175 V HN 0.148 nan 8.190 nan 0.000 0.435 176 P HA 0.453 nan 4.420 nan 0.000 0.279 176 P C -1.053 176.189 177.300 -0.097 0.000 1.252 176 P CA -0.353 62.629 63.100 -0.197 0.000 0.811 176 P CB 1.253 32.656 31.700 -0.495 0.000 1.035 177 I N 2.304 122.835 120.570 -0.067 0.000 2.359 177 I HA 0.349 4.519 4.170 0.001 0.000 0.294 177 I C 0.759 176.856 176.117 -0.033 0.000 0.987 177 I CA -0.735 60.565 61.300 0.000 0.000 1.225 177 I CB 0.817 38.853 38.000 0.060 0.000 1.366 177 I HN 0.300 nan 8.210 nan 0.000 0.466 178 M N 5.030 124.618 119.600 -0.020 0.000 2.336 178 M HA 0.395 4.876 4.480 0.001 0.000 0.342 178 M C -0.804 175.506 176.300 0.017 0.000 1.128 178 M CA -0.454 54.847 55.300 0.001 0.000 1.016 178 M CB 1.851 34.430 32.600 -0.035 0.000 1.665 178 M HN 0.354 nan 8.290 nan 0.000 0.445 179 D N 1.017 121.436 120.400 0.032 0.000 2.671 179 D HA 0.502 5.142 4.640 0.001 0.000 0.232 179 D C -0.676 175.716 176.300 0.153 0.000 1.114 179 D CA 0.472 54.517 54.000 0.075 0.000 0.858 179 D CB 1.267 42.103 40.800 0.060 0.000 1.544 179 D HN 0.784 nan 8.370 nan 0.000 0.471 210 E N 0.780 121.006 120.200 0.044 0.000 2.031 210 E HA -0.251 4.099 4.350 0.001 0.000 0.193 210 E C 1.544 178.162 176.600 0.030 0.000 0.994 210 E CA 1.845 58.295 56.400 0.083 0.000 0.800 210 E CB -0.131 29.778 29.700 0.348 0.000 0.752 210 E HN 0.615 nan 8.360 nan 0.000 0.447 211 E N 0.630 120.865 120.200 0.059 0.000 2.077 211 E HA -0.154 4.197 4.350 0.001 0.000 0.193 211 E C 2.098 178.717 176.600 0.033 0.000 0.989 211 E CA 1.473 57.906 56.400 0.055 0.000 0.800 211 E CB -0.132 29.597 29.700 0.048 0.000 0.746 211 E HN 0.393 nan 8.360 nan 0.000 0.452 212 I N 0.582 121.157 120.570 0.008 0.000 2.226 212 I HA -0.305 3.866 4.170 0.001 0.000 0.245 212 I C 2.631 178.737 176.117 -0.018 0.000 1.100 212 I CA 1.197 62.499 61.300 0.002 0.000 1.374 212 I CB -0.180 37.816 38.000 -0.006 0.000 1.057 212 I HN 0.158 nan 8.210 nan 0.000 0.413 213 Q N 1.163 120.918 119.800 -0.075 0.000 2.079 213 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 213 Q C 2.329 178.283 176.000 -0.077 0.000 0.974 213 Q CA 1.587 57.316 55.803 -0.122 0.000 0.840 213 Q CB 0.036 28.597 28.738 -0.295 0.000 0.898 213 Q HN 0.503 nan 8.270 nan 0.000 0.430 214 I N 0.416 120.964 120.570 -0.037 0.000 2.226 214 I HA -0.263 3.908 4.170 0.001 0.000 0.245 214 I C 2.408 178.562 176.117 0.061 0.000 1.100 214 I CA 0.924 62.242 61.300 0.030 0.000 1.374 214 I CB -0.423 37.633 38.000 0.094 0.000 1.057 214 I HN 0.289 nan 8.210 nan 0.000 0.413 215 A N 0.832 123.726 122.820 0.124 0.000 1.908 215 A HA -0.266 4.055 4.320 0.001 0.000 0.218 215 A C 2.465 180.107 177.584 0.097 0.000 1.181 215 A CA 1.845 54.020 52.037 0.230 0.000 0.627 215 A CB -0.699 18.412 19.000 0.185 0.000 0.818 215 A HN 0.369 nan 8.150 nan 0.000 0.445 216 R N -0.345 120.172 120.500 0.028 0.000 2.083 216 R HA -0.190 4.151 4.340 0.001 0.000 0.237 216 R C 1.404 177.667 176.300 -0.060 0.000 1.137 216 R CA 2.039 58.136 56.100 -0.004 0.000 0.951 216 R CB -0.498 29.795 30.300 -0.012 0.000 0.851 216 R HN 0.447 nan 8.270 nan 0.000 0.434 217 D N -0.478 119.870 120.400 -0.086 0.000 2.117 217 D HA -0.102 4.539 4.640 0.001 0.000 0.197 217 D C 1.758 177.908 176.300 -0.251 0.000 0.987 217 D CA 1.586 55.515 54.000 -0.118 0.000 0.829 217 D CB -0.619 40.132 40.800 -0.083 0.000 0.961 217 D HN 0.516 nan 8.370 nan 0.000 0.460 218 G N 0.809 109.309 108.800 -0.500 0.000 2.421 218 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 218 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 218 G C 1.823 176.206 174.900 -0.862 0.000 1.171 218 G CA 0.401 44.791 45.100 -1.183 0.000 0.775 218 G HN 0.260 nan 8.290 nan 0.000 0.543 219 I N 0.463 120.773 120.570 -0.434 0.000 2.163 219 I HA -0.174 3.997 4.170 0.001 0.000 0.243 219 I C 2.721 178.813 176.117 -0.041 0.000 1.085 219 I CA 0.869 62.151 61.300 -0.029 0.000 1.347 219 I CB -0.207 37.848 38.000 0.090 0.000 1.044 219 I HN 0.128 nan 8.210 nan 0.000 0.408 220 L N 0.267 121.450 121.223 -0.066 0.000 2.093 220 L HA -0.174 4.167 4.340 0.001 0.000 0.208 220 L C 2.831 179.679 176.870 -0.036 0.000 1.085 220 L CA 1.142 55.961 54.840 -0.035 0.000 0.755 220 L CB -0.783 41.260 42.059 -0.026 0.000 0.904 220 L HN 0.247 nan 8.230 nan 0.000 0.435 221 A N -0.261 122.513 122.820 -0.078 0.000 1.933 221 A HA -0.284 4.037 4.320 0.001 0.000 0.218 221 A C 2.290 179.859 177.584 -0.026 0.000 1.175 221 A CA 1.894 53.903 52.037 -0.046 0.000 0.628 221 A CB -0.530 18.425 19.000 -0.075 0.000 0.814 221 A HN 0.501 nan 8.150 nan 0.000 0.444 222 Q N -0.920 118.858 119.800 -0.038 0.000 2.079 222 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 222 Q C 2.341 178.357 176.000 0.026 0.000 0.974 222 Q CA 1.175 56.989 55.803 0.018 0.000 0.840 222 Q CB -0.127 28.659 28.738 0.078 0.000 0.898 222 Q HN 0.538 nan 8.270 nan 0.000 0.430 223 R N -0.289 120.225 120.500 0.023 0.000 2.115 223 R HA -0.067 4.274 4.340 0.001 0.000 0.226 223 R C 2.173 178.484 176.300 0.019 0.000 1.100 223 R CA 1.743 57.858 56.100 0.025 0.000 0.980 223 R CB -0.077 30.238 30.300 0.025 0.000 0.875 223 R HN 0.494 nan 8.270 nan 0.000 0.445 224 T N -4.248 110.316 114.554 0.017 0.000 3.057 224 T HA 0.126 4.477 4.350 0.001 0.000 0.254 224 T C 1.408 176.124 174.700 0.027 0.000 1.094 224 T CA 0.725 62.838 62.100 0.021 0.000 1.088 224 T CB 0.499 69.381 68.868 0.024 0.000 0.934 224 T HN 0.333 nan 8.240 nan 0.000 0.497 225 G N 1.142 109.958 108.800 0.027 0.000 2.168 225 G HA2 -0.112 3.849 3.960 0.001 0.000 0.263 225 G HA3 -0.112 3.849 3.960 0.001 0.000 0.263 225 G C 0.468 175.398 174.900 0.050 0.000 0.977 225 G CA -0.005 45.114 45.100 0.032 0.000 0.659 225 G HN 1.035 nan 8.290 nan 0.000 0.533 226 G N -1.187 107.648 108.800 0.059 0.000 2.572 226 G HA2 0.498 4.459 3.960 0.001 0.000 0.261 226 G HA3 0.498 4.459 3.960 0.001 0.000 0.261 226 G C -0.319 174.662 174.900 0.136 0.000 1.197 226 G CA 0.124 45.280 45.100 0.093 0.000 0.870 226 G HN 0.761 nan 8.290 nan 0.000 0.548 227 H N -0.273 118.817 119.070 0.034 0.000 2.504 227 H HA 0.498 5.055 4.556 0.001 0.000 0.322 227 H C -1.031 174.322 175.328 0.041 0.000 1.055 227 H CA -0.812 55.254 56.048 0.030 0.000 1.231 227 H CB 1.744 31.525 29.762 0.033 0.000 1.417 227 H HN 0.351 nan 8.280 nan 0.000 0.472 228 V N 6.696 126.735 119.914 0.209 0.000 2.513 228 V HA 0.211 4.331 4.120 0.001 0.000 0.299 228 V C -1.019 175.118 176.094 0.072 0.000 1.035 228 V CA -0.510 61.816 62.300 0.043 0.000 0.889 228 V CB 1.534 33.369 31.823 0.019 0.000 0.988 228 V HN 0.895 nan 8.190 nan 0.000 0.440 229 H N 7.350 126.348 119.070 -0.120 0.000 2.539 229 H HA 0.427 4.984 4.556 0.001 0.000 0.332 229 H C -1.133 174.186 175.328 -0.015 0.000 1.031 229 H CA -0.868 55.141 56.048 -0.064 0.000 1.206 229 H CB 1.621 31.291 29.762 -0.153 0.000 1.446 229 H HN 0.490 nan 8.280 nan 0.000 0.496 230 I N 5.195 125.479 120.570 -0.477 0.000 2.325 230 I HA 0.026 4.197 4.170 0.001 0.000 0.291 230 I C 1.235 177.136 176.117 -0.360 0.000 1.019 230 I CA 0.158 61.305 61.300 -0.255 0.000 1.302 230 I CB 1.443 39.385 38.000 -0.096 0.000 1.401 230 I HN 0.727 nan 8.210 nan 0.000 0.485 231 Q N 3.817 123.543 119.800 -0.123 0.000 2.376 231 Q HA 0.052 4.393 4.340 0.001 0.000 0.206 231 Q C 0.193 176.229 176.000 0.062 0.000 0.921 231 Q CA 0.735 56.528 55.803 -0.016 0.000 0.911 231 Q CB 0.643 29.400 28.738 0.032 0.000 1.032 231 Q HN 0.497 nan 8.270 nan 0.000 0.510 232 H N 0.065 119.085 119.070 -0.083 0.000 2.840 232 H HA 0.383 4.940 4.556 0.001 0.000 0.340 232 H C -1.677 173.609 175.328 -0.069 0.000 1.004 232 H CA -0.648 55.325 56.048 -0.124 0.000 1.288 232 H CB 1.593 31.179 29.762 -0.293 0.000 1.607 232 H HN -0.073 nan 8.280 nan 0.000 0.522 233 V N 2.818 122.434 119.914 -0.496 0.000 2.577 233 V HA 0.503 4.624 4.120 0.001 0.000 0.303 233 V C 0.164 176.079 176.094 -0.299 0.000 1.042 233 V CA -0.121 62.058 62.300 -0.201 0.000 0.872 233 V CB 1.486 33.257 31.823 -0.086 0.000 0.998 233 V HN 0.755 nan 8.190 nan 0.000 0.423 234 S N 1.365 117.040 115.700 -0.043 0.000 2.787 234 S HA 0.327 4.797 4.470 0.001 0.000 0.255 234 S C 0.642 175.278 174.600 0.060 0.000 1.051 234 S CA 0.378 58.602 58.200 0.040 0.000 1.124 234 S CB 0.224 63.578 63.200 0.257 0.000 1.104 234 S HN 1.544 nan 8.310 nan 0.000 0.623 235 T N -0.968 113.620 114.554 0.056 0.000 2.906 235 T HA 0.532 4.882 4.350 0.001 0.000 0.295 235 T C 0.408 175.131 174.700 0.038 0.000 1.075 235 T CA -0.768 61.362 62.100 0.051 0.000 1.005 235 T CB 2.338 71.243 68.868 0.062 0.000 1.136 235 T HN -0.005 nan 8.240 nan 0.000 0.498 236 K N -0.011 120.407 120.400 0.031 0.000 2.057 236 K HA -0.077 4.244 4.320 0.001 0.000 0.207 236 K C 1.935 178.551 176.600 0.027 0.000 1.049 236 K CA 1.196 57.498 56.287 0.025 0.000 0.931 236 K CB -0.337 32.174 32.500 0.020 0.000 0.714 236 K HN 0.480 nan 8.250 nan 0.000 0.440 237 L N 1.214 122.453 121.223 0.027 0.000 2.046 237 L HA -0.136 4.204 4.340 0.001 0.000 0.208 237 L C 2.028 178.923 176.870 0.040 0.000 1.077 237 L CA 1.726 56.580 54.840 0.024 0.000 0.747 237 L CB -0.713 41.357 42.059 0.018 0.000 0.896 237 L HN 0.119 nan 8.230 nan 0.000 0.432 238 S N -0.473 115.261 115.700 0.057 0.000 2.359 238 S HA -0.193 4.277 4.470 0.001 0.000 0.224 238 S C 1.933 176.579 174.600 0.077 0.000 1.035 238 S CA 1.822 60.069 58.200 0.079 0.000 1.018 238 S CB -0.467 62.787 63.200 0.090 0.000 0.876 238 S HN 0.467 nan 8.310 nan 0.000 0.448 239 L N 1.080 122.335 121.223 0.054 0.000 2.046 239 L HA -0.143 4.197 4.340 0.001 0.000 0.208 239 L C 2.536 179.443 176.870 0.062 0.000 1.077 239 L CA 1.311 56.180 54.840 0.049 0.000 0.747 239 L CB -0.546 41.530 42.059 0.029 0.000 0.896 239 L HN 0.334 nan 8.230 nan 0.000 0.432 240 E N 0.159 120.390 120.200 0.051 0.000 2.110 240 E HA -0.214 4.136 4.350 0.001 0.000 0.193 240 E C 2.253 178.900 176.600 0.078 0.000 0.988 240 E CA 1.167 57.597 56.400 0.051 0.000 0.804 240 E CB -0.086 29.627 29.700 0.021 0.000 0.745 240 E HN 0.480 nan 8.360 nan 0.000 0.458 241 I N 0.698 121.318 120.570 0.082 0.000 2.252 241 I HA -0.267 3.904 4.170 0.001 0.000 0.245 241 I C 2.268 178.558 176.117 0.288 0.000 1.102 241 I CA 0.996 62.371 61.300 0.125 0.000 1.385 241 I CB -0.180 37.904 38.000 0.141 0.000 1.064 241 I HN 0.096 nan 8.210 nan 0.000 0.414 242 I N 0.535 121.256 120.570 0.250 0.000 2.163 242 I HA -0.294 3.877 4.170 0.001 0.000 0.243 242 I C 2.619 178.859 176.117 0.205 0.000 1.085 242 I CA 1.380 62.835 61.300 0.259 0.000 1.347 242 I CB -0.274 37.812 38.000 0.144 0.000 1.044 242 I HN 0.209 nan 8.210 nan 0.000 0.408 243 E N 1.004 121.286 120.200 0.138 0.000 2.077 243 E HA -0.269 4.081 4.350 0.001 0.000 0.193 243 E C 1.991 178.639 176.600 0.081 0.000 0.989 243 E CA 1.376 57.830 56.400 0.090 0.000 0.800 243 E CB -0.455 29.285 29.700 0.066 0.000 0.746 243 E HN 0.418 nan 8.360 nan 0.000 0.452 244 F N 0.028 119.946 119.950 -0.054 0.000 2.065 244 F HA -0.239 4.288 4.527 0.000 0.000 0.298 244 F C 1.777 177.491 175.800 -0.144 0.000 1.112 244 F CA 1.766 59.674 58.000 -0.154 0.000 1.212 244 F CB -0.633 38.185 39.000 -0.303 0.000 0.975 244 F HN 0.055 nan 8.300 nan 0.000 0.476 245 F N 1.043 120.943 119.950 -0.084 0.000 2.134 245 F HA -0.124 4.404 4.527 0.001 0.000 0.299 245 F C 2.383 178.078 175.800 -0.175 0.000 1.097 245 F CA 1.704 59.591 58.000 -0.188 0.000 1.264 245 F CB -0.918 38.107 39.000 0.042 0.000 1.001 245 F HN -0.075 nan 8.300 nan 0.000 0.479 246 K N 0.178 120.622 120.400 0.074 0.000 2.057 246 K HA -0.202 4.119 4.320 0.001 0.000 0.207 246 K C 1.900 178.471 176.600 -0.048 0.000 1.049 246 K CA 1.771 58.067 56.287 0.014 0.000 0.931 246 K CB -0.359 32.156 32.500 0.025 0.000 0.714 246 K HN 0.338 nan 8.250 nan 0.000 0.440 247 E N 0.605 120.749 120.200 -0.093 0.000 2.153 247 E HA -0.144 4.207 4.350 0.001 0.000 0.194 247 E C 1.425 177.932 176.600 -0.154 0.000 0.988 247 E CA 0.855 57.186 56.400 -0.115 0.000 0.811 247 E CB 0.177 29.808 29.700 -0.115 0.000 0.746 247 E HN 0.091 nan 8.360 nan 0.000 0.466 248 K N -0.592 119.664 120.400 -0.240 0.000 2.487 248 K HA 0.076 4.397 4.320 0.001 0.000 0.192 248 K C 1.086 177.628 176.600 -0.096 0.000 1.027 248 K CA 0.714 56.874 56.287 -0.212 0.000 1.054 248 K CB 0.634 32.923 32.500 -0.352 0.000 0.824 248 K HN 0.267 nan 8.250 nan 0.000 0.510 249 G N 0.952 109.712 108.800 -0.066 0.000 2.132 249 G HA2 -0.237 3.724 3.960 0.001 0.000 0.234 249 G HA3 -0.237 3.724 3.960 0.001 0.000 0.234 249 G C 0.148 175.037 174.900 -0.017 0.000 0.989 249 G CA 0.154 45.232 45.100 -0.037 0.000 0.676 249 G HN 0.113 nan 8.290 nan 0.000 0.522 250 V N 0.412 120.331 119.914 0.009 0.000 2.715 250 V HA 0.243 4.363 4.120 0.001 0.000 0.299 250 V C 1.134 177.225 176.094 -0.005 0.000 1.054 250 V CA 0.173 62.488 62.300 0.024 0.000 1.077 250 V CB 1.379 33.252 31.823 0.084 0.000 0.972 250 V HN 0.312 nan 8.190 nan 0.000 0.484 251 K N 4.909 125.294 120.400 -0.025 0.000 2.155 251 K HA 0.428 4.749 4.320 0.001 0.000 0.240 251 K C -0.500 176.113 176.600 0.022 0.000 1.193 251 K CA 0.214 56.448 56.287 -0.088 0.000 1.104 251 K CB 0.073 32.508 32.500 -0.108 0.000 1.558 251 K HN 0.550 nan 8.250 nan 0.000 0.313 252 I N 1.014 121.606 120.570 0.036 0.000 2.582 252 I HA 0.319 4.489 4.170 0.001 0.000 0.292 252 I C -0.577 175.618 176.117 0.130 0.000 1.066 252 I CA -0.214 61.159 61.300 0.121 0.000 1.053 252 I CB 1.872 39.901 38.000 0.049 0.000 1.241 252 I HN 0.402 nan 8.210 nan 0.000 0.421 253 T N 3.379 118.069 114.554 0.226 0.000 2.887 253 T HA 0.802 5.153 4.350 0.001 0.000 0.292 253 T C -0.488 174.247 174.700 0.058 0.000 1.087 253 T CA -0.649 61.581 62.100 0.217 0.000 1.009 253 T CB 1.479 70.599 68.868 0.420 0.000 1.203 253 T HN 0.926 nan 8.240 nan 0.000 0.518 254 C N -0.366 118.940 119.300 0.009 0.000 3.332 254 C HA 0.989 5.449 4.460 0.001 0.000 0.329 254 C C -1.258 173.719 174.990 -0.021 0.000 1.434 254 C CA -0.916 57.987 59.018 -0.191 0.000 1.314 254 C CB 1.036 28.710 27.740 -0.111 0.000 1.664 254 C HN 1.399 nan 8.230 nan 0.000 0.457 255 E N 0.320 120.486 120.200 -0.057 0.000 2.429 255 E HA 0.810 5.160 4.350 0.001 0.000 0.276 255 E C -1.988 174.607 176.600 -0.009 0.000 0.953 255 E CA -0.794 55.631 56.400 0.042 0.000 0.787 255 E CB 2.307 32.131 29.700 0.207 0.000 1.307 255 E HN 1.023 nan 8.360 nan 0.000 0.458 256 V N 1.115 121.039 119.914 0.017 0.000 2.925 256 V HA 0.384 4.505 4.120 0.001 0.000 0.311 256 V C -1.583 174.593 176.094 0.137 0.000 1.104 256 V CA -0.868 61.459 62.300 0.046 0.000 0.954 256 V CB 2.233 34.083 31.823 0.045 0.000 1.022 256 V HN 0.817 nan 8.190 nan 0.000 0.427 257 N N 6.720 125.458 118.700 0.064 0.000 2.406 257 N HA 0.412 5.153 4.740 0.001 0.000 0.251 257 N C -1.554 173.998 175.510 0.070 0.000 1.069 257 N CA -2.038 51.026 53.050 0.025 0.000 0.947 257 N CB 1.767 40.149 38.487 -0.175 0.000 1.111 257 N HN 0.427 nan 8.380 nan 0.000 0.497 258 P HA -0.101 nan 4.420 nan 0.000 0.220 258 P C 0.473 177.771 177.300 -0.003 0.000 1.148 258 P CA 1.002 64.048 63.100 -0.091 0.000 0.803 258 P CB 0.434 31.840 31.700 -0.490 0.000 0.782 259 N N -0.593 118.126 118.700 0.031 0.000 2.289 259 N HA -0.154 4.587 4.740 0.001 0.000 0.184 259 N C 1.610 177.227 175.510 0.179 0.000 1.016 259 N CA 1.078 54.178 53.050 0.082 0.000 0.872 259 N CB -0.759 37.779 38.487 0.085 0.000 0.973 259 N HN 0.304 nan 8.380 nan 0.000 0.433 260 H N 0.500 119.585 119.070 0.025 0.000 2.512 260 H HA 0.217 4.774 4.556 0.001 0.000 0.279 260 H C 1.870 177.214 175.328 0.027 0.000 0.999 260 H CA 0.324 56.390 56.048 0.030 0.000 1.283 260 H CB -0.029 29.758 29.762 0.042 0.000 1.421 260 H HN 0.130 nan 8.280 nan 0.000 0.554 261 L N -0.450 120.860 121.223 0.145 0.000 2.478 261 L HA 0.069 4.410 4.340 0.001 0.000 0.223 261 L C 0.110 177.013 176.870 0.054 0.000 1.140 261 L CA 0.392 55.285 54.840 0.088 0.000 0.842 261 L CB 0.270 42.385 42.059 0.093 0.000 0.953 261 L HN 0.123 nan 8.230 nan 0.000 0.452 287 R N 2.642 123.156 120.500 0.024 0.000 2.096 287 R HA -0.001 4.339 4.340 0.001 0.000 0.235 287 R C 1.700 178.016 176.300 0.027 0.000 1.127 287 R CA 0.756 56.872 56.100 0.026 0.000 0.968 287 R CB 0.196 30.507 30.300 0.018 0.000 0.861 287 R HN 0.461 nan 8.270 nan 0.000 0.440 288 L N -0.240 120.996 121.223 0.022 0.000 2.156 288 L HA -0.066 4.275 4.340 0.001 0.000 0.208 288 L C 2.616 179.499 176.870 0.022 0.000 1.095 288 L CA 1.032 55.885 54.840 0.021 0.000 0.770 288 L CB -0.486 41.583 42.059 0.017 0.000 0.914 288 L HN 0.262 nan 8.230 nan 0.000 0.439 289 A N 0.282 123.114 122.820 0.021 0.000 1.898 289 A HA -0.131 4.189 4.320 0.001 0.000 0.216 289 A C 2.245 179.840 177.584 0.019 0.000 1.181 289 A CA 1.103 53.151 52.037 0.019 0.000 0.620 289 A CB -0.572 18.440 19.000 0.020 0.000 0.819 289 A HN 0.314 nan 8.150 nan 0.000 0.442 290 L N -0.414 120.821 121.223 0.019 0.000 2.042 290 L HA -0.214 4.126 4.340 0.001 0.000 0.210 290 L C 2.507 179.394 176.870 0.028 0.000 1.076 290 L CA 1.369 56.220 54.840 0.017 0.000 0.749 290 L CB -0.519 41.552 42.059 0.021 0.000 0.893 290 L HN 0.392 nan 8.230 nan 0.000 0.432 291 I N -0.347 120.245 120.570 0.036 0.000 2.226 291 I HA -0.289 3.881 4.170 0.001 0.000 0.245 291 I C 2.588 178.725 176.117 0.034 0.000 1.100 291 I CA 1.237 62.563 61.300 0.044 0.000 1.374 291 I CB -0.212 37.814 38.000 0.044 0.000 1.057 291 I HN 0.289 nan 8.210 nan 0.000 0.413 292 E N 1.352 121.567 120.200 0.026 0.000 2.110 292 E HA -0.152 4.199 4.350 0.001 0.000 0.193 292 E C 2.097 178.706 176.600 0.015 0.000 0.988 292 E CA 1.493 57.905 56.400 0.021 0.000 0.804 292 E CB -0.462 29.249 29.700 0.018 0.000 0.745 292 E HN 0.421 nan 8.360 nan 0.000 0.458 293 G N -0.209 108.598 108.800 0.012 0.000 2.422 293 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 293 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 293 G C 1.684 176.578 174.900 -0.011 0.000 1.146 293 G CA 0.993 46.094 45.100 0.002 0.000 0.769 293 G HN 0.258 nan 8.290 nan 0.000 0.547 294 V N 0.635 120.545 119.914 -0.006 0.000 2.358 294 V HA -0.115 4.005 4.120 0.001 0.000 0.246 294 V C 2.635 178.724 176.094 -0.008 0.000 1.047 294 V CA 2.169 64.454 62.300 -0.024 0.000 1.035 294 V CB -0.415 31.418 31.823 0.016 0.000 0.658 294 V HN 0.393 nan 8.190 nan 0.000 0.452 295 K N 0.134 120.544 120.400 0.017 0.000 2.063 295 K HA -0.171 4.150 4.320 0.001 0.000 0.208 295 K C 2.255 178.864 176.600 0.014 0.000 1.048 295 K CA 1.556 57.858 56.287 0.024 0.000 0.928 295 K CB -0.096 32.421 32.500 0.029 0.000 0.713 295 K HN 0.337 nan 8.250 nan 0.000 0.442 296 R N -1.233 119.272 120.500 0.008 0.000 2.299 296 R HA 0.051 4.392 4.340 0.001 0.000 0.197 296 R C 0.827 177.125 176.300 -0.002 0.000 0.971 296 R CA 0.612 56.715 56.100 0.006 0.000 1.030 296 R CB 0.405 30.710 30.300 0.008 0.000 0.932 296 R HN 0.484 nan 8.270 nan 0.000 0.477 297 G N 0.999 109.790 108.800 -0.016 0.000 2.137 297 G HA2 -0.254 3.706 3.960 0.001 0.000 0.237 297 G HA3 -0.254 3.706 3.960 0.001 0.000 0.237 297 G C 0.653 175.536 174.900 -0.028 0.000 1.002 297 G CA 0.105 45.188 45.100 -0.029 0.000 0.702 297 G HN 0.301 nan 8.290 nan 0.000 0.515 298 I N 0.035 120.592 120.570 -0.021 0.000 2.353 298 I HA 0.122 4.292 4.170 0.001 0.000 0.248 298 I C 1.551 177.653 176.117 -0.026 0.000 1.119 298 I CA 0.803 62.098 61.300 -0.010 0.000 1.417 298 I CB -0.052 37.951 38.000 0.004 0.000 1.078 298 I HN 0.219 nan 8.210 nan 0.000 0.421 299 I N 1.537 122.072 120.570 -0.058 0.000 2.352 299 I HA 0.001 4.172 4.170 0.001 0.000 0.290 299 I C 0.421 176.462 176.117 -0.127 0.000 1.036 299 I CA 0.164 61.409 61.300 -0.091 0.000 1.336 299 I CB 1.129 39.054 38.000 -0.125 0.000 1.407 299 I HN 0.067 nan 8.210 nan 0.000 0.497 300 D N 4.118 124.471 120.400 -0.079 0.000 2.194 300 D HA -0.028 4.613 4.640 0.001 0.000 0.204 300 D C 0.279 176.489 176.300 -0.149 0.000 0.964 300 D CA 1.003 54.962 54.000 -0.070 0.000 0.846 300 D CB 0.252 41.067 40.800 0.024 0.000 0.962 300 D HN 0.691 nan 8.370 nan 0.000 0.490 301 C N -2.056 117.133 119.300 -0.185 0.000 3.285 301 C HA 0.636 5.097 4.460 0.001 0.000 0.325 301 C C -1.215 173.592 174.990 -0.305 0.000 1.304 301 C CA -1.569 57.297 59.018 -0.253 0.000 1.319 301 C CB 0.078 27.772 27.740 -0.076 0.000 1.640 301 C HN -0.089 nan 8.230 nan 0.000 0.477 302 F N 1.841 121.640 119.950 -0.252 0.000 2.385 302 F HA 0.698 5.225 4.527 -0.000 0.000 0.336 302 F C 0.857 176.606 175.800 -0.084 0.000 1.100 302 F CA 0.443 58.281 58.000 -0.271 0.000 1.116 302 F CB 1.550 40.129 39.000 -0.703 0.000 1.166 302 F HN 1.114 nan 8.300 nan 0.000 0.511 303 A N 1.033 123.968 122.820 0.192 0.000 2.459 303 A HA 0.501 4.822 4.320 0.001 0.000 0.296 303 A C 0.473 178.113 177.584 0.092 0.000 1.039 303 A CA -0.151 51.979 52.037 0.156 0.000 0.698 303 A CB 0.890 20.008 19.000 0.195 0.000 1.261 303 A HN 0.797 nan 8.150 nan 0.000 0.405 304 T N -1.070 113.502 114.554 0.030 0.000 2.857 304 T HA 0.010 4.361 4.350 0.001 0.000 0.266 304 T C 0.675 175.301 174.700 -0.124 0.000 1.048 304 T CA 1.329 63.419 62.100 -0.017 0.000 1.139 304 T CB -0.379 68.478 68.868 -0.018 0.000 0.874 304 T HN 1.213 nan 8.240 nan 0.000 0.455 305 D N 1.370 121.617 120.400 -0.253 0.000 2.708 305 D HA -0.240 4.401 4.640 0.001 0.000 0.236 305 D C -0.206 175.991 176.300 -0.172 0.000 1.146 305 D CA 0.383 54.058 54.000 -0.541 0.000 0.662 305 D CB -2.366 38.072 40.800 -0.602 0.000 1.059 305 D HN 0.777 nan 8.370 nan 0.000 0.428 306 H N 0.096 119.071 119.070 -0.158 0.000 3.217 306 H HA 0.271 4.827 4.556 0.001 0.000 0.272 306 H C -0.299 175.025 175.328 -0.007 0.000 0.929 306 H CA 1.325 57.325 56.048 -0.079 0.000 1.425 306 H CB 0.011 29.717 29.762 -0.093 0.000 1.505 306 H HN 0.326 nan 8.280 nan 0.000 0.542 307 A N 8.144 130.791 122.820 -0.287 0.000 2.893 307 A HA 0.336 4.656 4.320 0.001 0.000 0.333 307 A C -2.736 174.550 177.584 -0.497 0.000 1.152 307 A CA -1.550 50.306 52.037 -0.301 0.000 0.782 307 A CB 0.704 19.574 19.000 -0.216 0.000 1.108 307 A HN 0.453 nan 8.150 nan 0.000 0.469 308 P HA 0.325 nan 4.420 nan 0.000 0.271 308 P C -0.609 176.348 177.300 -0.572 0.000 1.220 308 P CA 0.645 63.492 63.100 -0.422 0.000 0.768 308 P CB 0.490 32.035 31.700 -0.258 0.000 0.848 309 H N 1.757 120.751 119.070 -0.127 0.000 2.961 309 H HA 0.271 4.828 4.556 0.001 0.000 0.371 309 H C 0.116 175.400 175.328 -0.074 0.000 1.190 309 H CA -0.304 55.687 56.048 -0.095 0.000 1.138 309 H CB 2.247 31.957 29.762 -0.087 0.000 1.816 309 H HN 0.428 nan 8.280 nan 0.000 0.551 310 Q N 0.462 120.326 119.800 0.107 0.000 2.164 310 Q HA 0.133 4.474 4.340 0.001 0.000 0.226 310 Q C 0.302 176.322 176.000 0.034 0.000 0.813 310 Q CA 0.007 55.843 55.803 0.054 0.000 0.978 310 Q CB 1.459 30.251 28.738 0.090 0.000 1.149 310 Q HN 0.687 nan 8.270 nan 0.000 0.489 322 P HA 0.511 nan 4.420 nan 0.000 0.277 322 P C 0.326 177.676 177.300 0.084 0.000 1.240 322 P CA -0.181 62.914 63.100 -0.009 0.000 0.798 322 P CB 0.592 32.268 31.700 -0.041 0.000 0.979 323 G N 1.099 109.951 108.800 0.088 0.000 2.441 323 G HA2 0.490 4.450 3.960 0.001 0.000 0.243 323 G HA3 0.490 4.450 3.960 0.001 0.000 0.243 323 G C -0.123 174.861 174.900 0.140 0.000 1.281 323 G CA -0.531 44.651 45.100 0.136 0.000 0.854 323 G HN 0.663 nan 8.290 nan 0.000 0.560 324 I N 0.029 120.629 120.570 0.049 0.000 2.934 324 I HA 0.653 4.824 4.170 0.001 0.000 0.306 324 I C 0.241 176.291 176.117 -0.113 0.000 1.110 324 I CA -1.646 59.663 61.300 0.015 0.000 1.019 324 I CB 2.286 40.340 38.000 0.090 0.000 1.227 324 I HN 0.572 nan 8.210 nan 0.000 0.434 325 I N 0.672 121.146 120.570 -0.160 0.000 2.720 325 I HA 0.701 4.872 4.170 0.001 0.000 0.287 325 I C 0.716 176.818 176.117 -0.024 0.000 1.090 325 I CA 0.069 61.169 61.300 -0.334 0.000 1.384 325 I CB 1.025 38.861 38.000 -0.274 0.000 1.420 325 I HN 0.915 nan 8.210 nan 0.000 0.575 326 G N 3.616 112.529 108.800 0.189 0.000 2.818 326 G HA2 0.131 4.092 3.960 0.001 0.000 0.170 326 G HA3 0.131 4.092 3.960 0.001 0.000 0.170 326 G C 0.936 175.982 174.900 0.243 0.000 1.345 326 G CA -0.227 44.993 45.100 0.199 0.000 0.861 326 G HN 0.619 nan 8.290 nan 0.000 0.936 327 L N 0.565 121.958 121.223 0.283 0.000 2.043 327 L HA -0.136 4.205 4.340 0.001 0.000 0.212 327 L C 2.878 179.886 176.870 0.231 0.000 1.075 327 L CA 1.513 56.403 54.840 0.083 0.000 0.752 327 L CB -0.159 41.779 42.059 -0.202 0.000 0.891 327 L HN 0.213 nan 8.230 nan 0.000 0.432 328 Q N -1.170 118.760 119.800 0.217 0.000 2.378 328 Q HA -0.099 4.242 4.340 0.001 0.000 0.205 328 Q C 1.670 177.872 176.000 0.337 0.000 0.954 328 Q CA 1.578 57.527 55.803 0.243 0.000 0.901 328 Q CB 0.165 29.064 28.738 0.268 0.000 0.981 328 Q HN 0.628 nan 8.270 nan 0.000 0.483 329 T N -4.379 110.332 114.554 0.262 0.000 3.044 329 T HA 0.394 4.744 4.350 0.001 0.000 0.260 329 T C 1.628 176.417 174.700 0.149 0.000 1.019 329 T CA 0.303 62.524 62.100 0.202 0.000 0.921 329 T CB 0.492 69.420 68.868 0.100 0.000 1.053 329 T HN 0.132 nan 8.240 nan 0.000 0.533 330 A N 2.058 124.988 122.820 0.184 0.000 1.883 330 A HA 0.057 4.377 4.320 0.001 0.000 0.217 330 A C 2.157 179.791 177.584 0.084 0.000 1.186 330 A CA 1.713 53.860 52.037 0.183 0.000 0.624 330 A CB -0.927 18.311 19.000 0.397 0.000 0.822 330 A HN 0.478 nan 8.150 nan 0.000 0.444 331 L N 0.693 121.878 121.223 -0.064 0.000 1.976 331 L HA -0.054 4.286 4.340 0.001 0.000 0.209 331 L C -0.599 176.238 176.870 -0.055 0.000 1.071 331 L CA 2.604 57.304 54.840 -0.233 0.000 0.746 331 L CB -1.084 40.755 42.059 -0.366 0.000 0.890 331 L HN 0.226 nan 8.230 nan 0.000 0.432 332 P HA -0.103 nan 4.420 nan 0.000 0.218 332 P C 1.680 178.999 177.300 0.032 0.000 1.149 332 P CA 1.579 64.731 63.100 0.087 0.000 0.817 332 P CB -0.032 31.755 31.700 0.144 0.000 0.785 333 S N 0.482 116.187 115.700 0.008 0.000 2.356 333 S HA -0.118 4.353 4.470 0.001 0.000 0.223 333 S C 2.243 176.807 174.600 -0.060 0.000 1.032 333 S CA 1.511 59.699 58.200 -0.021 0.000 1.005 333 S CB -1.038 62.150 63.200 -0.020 0.000 0.867 333 S HN 0.202 nan 8.310 nan 0.000 0.449 334 A N 1.190 123.929 122.820 -0.135 0.000 1.933 334 A HA 0.012 4.333 4.320 0.001 0.000 0.218 334 A C 2.068 179.656 177.584 0.006 0.000 1.175 334 A CA 1.102 52.991 52.037 -0.247 0.000 0.628 334 A CB -0.672 18.102 19.000 -0.377 0.000 0.814 334 A HN 0.464 nan 8.150 nan 0.000 0.444 335 L N -0.925 120.337 121.223 0.065 0.000 2.275 335 L HA -0.155 4.186 4.340 0.001 0.000 0.215 335 L C 2.489 179.477 176.870 0.198 0.000 1.119 335 L CA 1.406 56.366 54.840 0.200 0.000 0.790 335 L CB -0.334 41.846 42.059 0.202 0.000 0.919 335 L HN 0.525 nan 8.230 nan 0.000 0.443 336 E N 0.817 121.078 120.200 0.102 0.000 2.110 336 E HA -0.215 4.136 4.350 0.001 0.000 0.193 336 E C 2.180 178.827 176.600 0.078 0.000 0.988 336 E CA 1.245 57.687 56.400 0.069 0.000 0.804 336 E CB -0.127 29.593 29.700 0.034 0.000 0.745 336 E HN 0.408 nan 8.360 nan 0.000 0.458 337 L N -0.289 120.995 121.223 0.102 0.000 2.046 337 L HA -0.165 4.175 4.340 0.001 0.000 0.208 337 L C 2.420 179.391 176.870 0.168 0.000 1.077 337 L CA 1.486 56.401 54.840 0.125 0.000 0.747 337 L CB -0.731 41.424 42.059 0.160 0.000 0.896 337 L HN 0.285 nan 8.230 nan 0.000 0.432 338 Y N 1.239 121.589 120.300 0.083 0.000 2.128 338 Y HA -0.238 4.313 4.550 0.002 0.000 0.284 338 Y C 2.707 178.646 175.900 0.066 0.000 1.154 338 Y CA 1.471 59.623 58.100 0.087 0.000 1.149 338 Y CB -0.279 38.249 38.460 0.113 0.000 0.976 338 Y HN -0.036 nan 8.280 nan 0.000 0.505 339 R N 0.268 120.675 120.500 -0.154 0.000 2.148 339 R HA -0.072 4.269 4.340 0.001 0.000 0.227 339 R C 1.704 177.918 176.300 -0.144 0.000 1.103 339 R CA 1.312 57.262 56.100 -0.250 0.000 0.983 339 R CB -0.141 30.104 30.300 -0.093 0.000 0.874 339 R HN 0.334 nan 8.270 nan 0.000 0.451 340 K N -0.299 120.066 120.400 -0.058 0.000 2.458 340 K HA 0.093 4.414 4.320 0.001 0.000 0.194 340 K C 0.715 177.303 176.600 -0.020 0.000 1.024 340 K CA 0.603 56.873 56.287 -0.028 0.000 1.108 340 K CB 0.884 33.386 32.500 0.004 0.000 0.846 340 K HN 0.341 nan 8.250 nan 0.000 0.518 341 G N 1.875 110.654 108.800 -0.035 0.000 2.143 341 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 341 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 341 G C 0.764 175.689 174.900 0.042 0.000 0.991 341 G CA 0.267 45.363 45.100 -0.006 0.000 0.689 341 G HN 0.328 nan 8.290 nan 0.000 0.522 342 I N 0.261 120.870 120.570 0.064 0.000 2.406 342 I HA 0.174 4.345 4.170 0.001 0.000 0.249 342 I C 1.622 177.800 176.117 0.101 0.000 1.122 342 I CA 1.467 62.814 61.300 0.078 0.000 1.431 342 I CB -0.121 37.928 38.000 0.082 0.000 1.087 342 I HN 0.528 nan 8.210 nan 0.000 0.424 343 I N -2.614 118.047 120.570 0.152 0.000 2.828 343 I HA 0.473 4.643 4.170 0.001 0.000 0.302 343 I C 0.125 176.390 176.117 0.248 0.000 1.101 343 I CA -0.905 60.496 61.300 0.169 0.000 1.031 343 I CB 2.022 40.129 38.000 0.178 0.000 1.231 343 I HN -0.113 nan 8.210 nan 0.000 0.427 344 S N 3.559 119.380 115.700 0.201 0.000 2.593 344 S HA 0.185 4.656 4.470 0.001 0.000 0.269 344 S C 0.822 175.526 174.600 0.172 0.000 1.334 344 S CA -0.617 57.723 58.200 0.233 0.000 1.015 344 S CB 1.538 64.828 63.200 0.150 0.000 0.912 344 S HN 0.781 nan 8.310 nan 0.000 0.541 345 L N 1.430 122.679 121.223 0.044 0.000 2.042 345 L HA -0.032 4.309 4.340 0.001 0.000 0.210 345 L C 2.540 179.424 176.870 0.025 0.000 1.076 345 L CA 1.972 56.693 54.840 -0.199 0.000 0.749 345 L CB -0.930 40.911 42.059 -0.363 0.000 0.893 345 L HN 0.969 nan 8.230 nan 0.000 0.432 346 K N -0.426 120.024 120.400 0.084 0.000 2.097 346 K HA -0.270 4.051 4.320 0.001 0.000 0.206 346 K C 2.287 178.944 176.600 0.095 0.000 1.049 346 K CA 1.793 58.144 56.287 0.107 0.000 0.933 346 K CB -0.091 32.472 32.500 0.106 0.000 0.717 346 K HN 0.328 nan 8.250 nan 0.000 0.442 347 K N 0.906 121.357 120.400 0.084 0.000 2.103 347 K HA -0.106 4.215 4.320 0.001 0.000 0.204 347 K C 2.198 178.837 176.600 0.065 0.000 1.052 347 K CA 0.846 57.169 56.287 0.059 0.000 0.945 347 K CB -0.105 32.425 32.500 0.051 0.000 0.722 347 K HN 0.198 nan 8.250 nan 0.000 0.443 348 L N 0.946 122.242 121.223 0.123 0.000 2.012 348 L HA -0.160 4.180 4.340 0.001 0.000 0.210 348 L C 2.089 179.100 176.870 0.235 0.000 1.073 348 L CA 1.460 56.428 54.840 0.213 0.000 0.748 348 L CB -0.181 41.999 42.059 0.201 0.000 0.891 348 L HN 0.237 nan 8.230 nan 0.000 0.431 349 I N -0.247 120.455 120.570 0.219 0.000 2.252 349 I HA -0.283 3.888 4.170 0.001 0.000 0.245 349 I C 2.408 178.646 176.117 0.203 0.000 1.102 349 I CA 1.345 62.806 61.300 0.269 0.000 1.385 349 I CB -0.358 37.808 38.000 0.276 0.000 1.064 349 I HN 0.334 nan 8.210 nan 0.000 0.414 350 E N 0.655 120.927 120.200 0.121 0.000 2.070 350 E HA -0.264 4.086 4.350 0.001 0.000 0.197 350 E C 2.224 178.837 176.600 0.021 0.000 1.004 350 E CA 1.545 57.986 56.400 0.068 0.000 0.805 350 E CB -0.158 29.559 29.700 0.028 0.000 0.744 350 E HN 0.485 nan 8.360 nan 0.000 0.451 351 M N -0.600 118.964 119.600 -0.061 0.000 2.476 351 M HA -0.064 4.417 4.480 0.001 0.000 0.262 351 M C 0.979 177.165 176.300 -0.191 0.000 1.079 351 M CA 0.875 56.029 55.300 -0.243 0.000 1.104 351 M CB 0.181 32.402 32.600 -0.631 0.000 1.409 351 M HN 0.046 nan 8.290 nan 0.000 0.467 352 F N -0.482 119.482 119.950 0.024 0.000 2.721 352 F HA 0.069 4.596 4.527 0.001 0.000 0.301 352 F C 2.043 177.890 175.800 0.077 0.000 1.096 352 F CA 0.635 58.612 58.000 -0.039 0.000 1.308 352 F CB -0.131 38.556 39.000 -0.520 0.000 1.086 352 F HN 0.163 nan 8.300 nan 0.000 0.587 353 T N -3.135 111.568 114.554 0.248 0.000 3.212 353 T HA 0.130 4.481 4.350 0.001 0.000 0.157 353 T C 1.572 176.354 174.700 0.137 0.000 0.908 353 T CA 0.233 62.467 62.100 0.224 0.000 0.954 353 T CB -0.753 68.256 68.868 0.236 0.000 1.709 353 T HN -0.127 nan 8.240 nan 0.000 0.335 354 I N 3.233 123.865 120.570 0.104 0.000 2.286 354 I HA -0.033 4.137 4.170 0.001 0.000 0.248 354 I C 1.824 177.967 176.117 0.044 0.000 1.115 354 I CA 1.367 62.706 61.300 0.065 0.000 1.392 354 I CB -0.864 37.168 38.000 0.053 0.000 1.065 354 I HN 0.285 nan 8.210 nan 0.000 0.418 355 N N 1.223 119.943 118.700 0.034 0.000 2.058 355 N HA -0.088 4.652 4.740 0.001 0.000 0.191 355 N C -0.898 174.620 175.510 0.014 0.000 1.037 355 N CA 1.985 55.041 53.050 0.010 0.000 0.848 355 N CB -2.046 36.427 38.487 -0.022 0.000 1.021 355 N HN 0.328 nan 8.380 nan 0.000 0.422 356 P HA -0.040 nan 4.420 nan 0.000 0.218 356 P C 0.986 178.292 177.300 0.011 0.000 1.149 356 P CA 1.396 64.503 63.100 0.011 0.000 0.817 356 P CB -0.038 31.697 31.700 0.059 0.000 0.785 357 A N 0.520 123.363 122.820 0.039 0.000 1.908 357 A HA -0.197 4.124 4.320 0.001 0.000 0.218 357 A C 2.397 179.992 177.584 0.017 0.000 1.181 357 A CA 1.570 53.625 52.037 0.030 0.000 0.627 357 A CB -1.161 17.864 19.000 0.043 0.000 0.818 357 A HN 0.084 nan 8.150 nan 0.000 0.445 358 R N -0.784 119.728 120.500 0.020 0.000 2.115 358 R HA 0.068 4.409 4.340 0.001 0.000 0.226 358 R C 1.941 178.266 176.300 0.042 0.000 1.100 358 R CA 1.258 57.370 56.100 0.021 0.000 0.980 358 R CB -0.373 29.934 30.300 0.012 0.000 0.875 358 R HN 0.574 nan 8.270 nan 0.000 0.445 359 I N 1.042 121.640 120.570 0.045 0.000 2.226 359 I HA -0.241 3.929 4.170 0.001 0.000 0.245 359 I C 2.060 178.203 176.117 0.044 0.000 1.100 359 I CA 1.345 62.711 61.300 0.109 0.000 1.374 359 I CB -0.103 37.881 38.000 -0.027 0.000 1.057 359 I HN 0.202 nan 8.210 nan 0.000 0.413 360 I N -1.771 118.778 120.570 -0.036 0.000 3.793 360 I HA 0.373 4.543 4.170 0.001 0.000 0.315 360 I C 1.276 177.378 176.117 -0.025 0.000 1.275 360 I CA 0.404 61.667 61.300 -0.062 0.000 1.214 360 I CB -0.355 37.585 38.000 -0.099 0.000 1.018 360 I HN 0.242 nan 8.210 nan 0.000 0.439 361 G N 2.369 111.174 108.800 0.008 0.000 2.221 361 G HA2 -0.211 3.749 3.960 0.001 0.000 0.265 361 G HA3 -0.211 3.749 3.960 0.001 0.000 0.265 361 G C 0.126 175.025 174.900 -0.002 0.000 1.041 361 G CA 0.319 45.425 45.100 0.011 0.000 0.807 361 G HN 0.773 nan 8.290 nan 0.000 0.502 362 V N -3.308 116.604 119.914 -0.005 0.000 2.630 362 V HA 0.774 4.894 4.120 0.001 0.000 0.305 362 V C 0.511 176.606 176.094 0.003 0.000 1.046 362 V CA -0.863 61.433 62.300 -0.006 0.000 0.934 362 V CB 2.219 34.035 31.823 -0.010 0.000 1.003 362 V HN 0.054 nan 8.190 nan 0.000 0.451 363 D N 2.638 123.039 120.400 0.002 0.000 3.085 363 D HA 0.340 4.980 4.640 0.001 0.000 0.243 363 D C -0.038 176.268 176.300 0.009 0.000 1.232 363 D CA 0.351 54.354 54.000 0.005 0.000 0.913 363 D CB -0.584 40.216 40.800 0.000 0.000 1.108 363 D HN 0.607 nan 8.370 nan 0.000 0.468 364 L N -1.625 119.608 121.223 0.018 0.000 2.341 364 L HA 0.585 4.925 4.340 0.001 0.000 0.267 364 L C 1.582 178.477 176.870 0.042 0.000 1.022 364 L CA -0.833 54.024 54.840 0.028 0.000 0.844 364 L CB 1.120 43.200 42.059 0.034 0.000 1.436 364 L HN 0.143 nan 8.230 nan 0.000 0.483 365 G N 0.215 109.050 108.800 0.059 0.000 2.143 365 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 365 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 365 G C 0.084 175.023 174.900 0.066 0.000 0.991 365 G CA 0.390 45.540 45.100 0.082 0.000 0.689 365 G HN 0.893 nan 8.290 nan 0.000 0.522 366 T N -2.658 111.921 114.554 0.043 0.000 2.887 366 T HA 0.732 5.082 4.350 0.001 0.000 0.292 366 T C 0.398 175.106 174.700 0.015 0.000 1.087 366 T CA -0.807 61.310 62.100 0.028 0.000 1.009 366 T CB 1.950 70.826 68.868 0.015 0.000 1.203 366 T HN 0.459 nan 8.240 nan 0.000 0.518 367 L N 0.786 122.011 121.223 0.002 0.000 3.141 367 L HA 0.360 4.700 4.340 0.001 0.000 0.267 367 L C 0.582 177.433 176.870 -0.030 0.000 1.281 367 L CA -0.629 54.202 54.840 -0.016 0.000 1.037 367 L CB -0.034 42.013 42.059 -0.021 0.000 1.407 367 L HN 0.562 nan 8.230 nan 0.000 0.566 368 K N 1.209 121.595 120.400 -0.023 0.000 2.414 368 K HA 0.248 4.569 4.320 0.001 0.000 0.272 368 K C -0.044 176.536 176.600 -0.034 0.000 0.993 368 K CA -0.273 55.995 56.287 -0.031 0.000 0.964 368 K CB 0.968 33.455 32.500 -0.022 0.000 0.925 368 K HN 0.160 nan 8.250 nan 0.000 0.487 369 L N 1.711 122.909 121.223 -0.042 0.000 2.490 369 L HA -0.055 4.286 4.340 0.001 0.000 0.274 369 L C 1.503 178.355 176.870 -0.030 0.000 1.201 369 L CA 0.778 55.594 54.840 -0.040 0.000 0.869 369 L CB 0.007 42.039 42.059 -0.045 0.000 1.123 369 L HN 1.115 nan 8.230 nan 0.000 0.484 370 G N 2.048 110.831 108.800 -0.028 0.000 2.225 370 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 370 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 370 G C 0.429 175.318 174.900 -0.019 0.000 0.988 370 G CA 0.225 45.311 45.100 -0.023 0.000 0.625 370 G HN 0.564 nan 8.290 nan 0.000 0.527 371 S N 2.309 117.997 115.700 -0.019 0.000 2.593 371 S HA 0.487 4.957 4.470 0.001 0.000 0.269 371 S C -2.035 172.556 174.600 -0.015 0.000 1.334 371 S CA -0.589 57.602 58.200 -0.015 0.000 1.015 371 S CB 1.132 64.325 63.200 -0.012 0.000 0.912 371 S HN 0.243 nan 8.310 nan 0.000 0.541 372 P HA 0.098 nan 4.420 nan 0.000 0.265 372 P C -1.178 176.114 177.300 -0.013 0.000 1.193 372 P CA -0.001 63.092 63.100 -0.012 0.000 0.765 372 P CB 0.254 31.949 31.700 -0.008 0.000 0.823 373 A N 3.199 126.010 122.820 -0.016 0.000 2.922 373 A HA 0.189 4.510 4.320 0.001 0.000 0.298 373 A C -0.352 177.220 177.584 -0.020 0.000 1.588 373 A CA -0.102 51.923 52.037 -0.020 0.000 1.288 373 A CB -0.861 18.124 19.000 -0.024 0.000 1.130 373 A HN 0.335 nan 8.150 nan 0.000 0.557 374 D N 1.824 122.214 120.400 -0.017 0.000 2.373 374 D HA 0.543 5.184 4.640 0.001 0.000 0.227 374 D C -0.369 175.911 176.300 -0.033 0.000 1.091 374 D CA 0.427 54.415 54.000 -0.020 0.000 0.840 374 D CB 1.007 41.804 40.800 -0.006 0.000 1.060 374 D HN 0.432 nan 8.370 nan 0.000 0.502 375 I N 1.217 121.755 120.570 -0.053 0.000 2.533 375 I HA 0.263 4.434 4.170 0.001 0.000 0.290 375 I C -0.104 175.947 176.117 -0.110 0.000 1.056 375 I CA -0.604 60.656 61.300 -0.066 0.000 1.057 375 I CB 2.423 40.392 38.000 -0.051 0.000 1.240 375 I HN -0.007 nan 8.210 nan 0.000 0.423 376 T N 6.587 121.039 114.554 -0.170 0.000 2.823 376 T HA 0.673 5.024 4.350 0.001 0.000 0.279 376 T C -0.333 174.323 174.700 -0.073 0.000 0.998 376 T CA -0.360 61.591 62.100 -0.249 0.000 0.994 376 T CB 1.421 69.838 68.868 -0.751 0.000 0.960 376 T HN 0.280 nan 8.240 nan 0.000 0.448 377 I N 4.516 125.097 120.570 0.018 0.000 2.439 377 I HA 0.544 4.714 4.170 0.001 0.000 0.285 377 I C -0.863 175.348 176.117 0.158 0.000 1.021 377 I CA -0.987 60.363 61.300 0.083 0.000 1.091 377 I CB 1.065 39.153 38.000 0.147 0.000 1.242 377 I HN 0.625 nan 8.210 nan 0.000 0.439 378 F N 3.146 123.092 119.950 -0.008 0.000 2.613 378 F HA 0.664 5.191 4.527 0.000 0.000 0.314 378 F C -0.992 174.820 175.800 0.021 0.000 1.075 378 F CA -1.029 56.964 58.000 -0.011 0.000 0.945 378 F CB 1.346 40.338 39.000 -0.013 0.000 1.310 378 F HN 0.199 nan 8.300 nan 0.000 0.467 379 D N 3.591 124.118 120.400 0.211 0.000 2.427 379 D HA 0.359 5.000 4.640 0.001 0.000 0.226 379 D C -1.809 174.653 176.300 0.271 0.000 1.076 379 D CA -2.730 51.347 54.000 0.129 0.000 0.849 379 D CB 1.858 42.704 40.800 0.077 0.000 1.052 379 D HN 0.305 nan 8.370 nan 0.000 0.515 380 P HA -0.060 nan 4.420 nan 0.000 0.225 380 P C 0.050 177.499 177.300 0.249 0.000 1.148 380 P CA 0.830 64.145 63.100 0.358 0.000 0.779 380 P CB 0.359 32.261 31.700 0.336 0.000 0.780 381 N N -1.033 117.771 118.700 0.175 0.000 2.203 381 N HA 0.056 4.797 4.740 0.001 0.000 0.207 381 N C 0.371 175.959 175.510 0.130 0.000 1.130 381 N CA -0.267 52.866 53.050 0.137 0.000 0.861 381 N CB 0.100 38.644 38.487 0.095 0.000 1.005 381 N HN 0.005 nan 8.380 nan 0.000 0.507 382 K N 2.078 122.570 120.400 0.154 0.000 2.312 382 K HA 0.104 4.425 4.320 0.001 0.000 0.287 382 K C -0.536 176.214 176.600 0.250 0.000 1.062 382 K CA -0.095 56.283 56.287 0.152 0.000 0.934 382 K CB 0.447 33.011 32.500 0.107 0.000 1.027 382 K HN 0.057 nan 8.250 nan 0.000 0.478 383 E N 5.007 125.326 120.200 0.198 0.000 2.313 383 E HA 0.219 4.569 4.350 0.001 0.000 0.276 383 E C -0.606 176.175 176.600 0.301 0.000 1.031 383 E CA -0.356 56.161 56.400 0.194 0.000 0.857 383 E CB 0.691 30.443 29.700 0.086 0.000 1.040 383 E HN 0.601 nan 8.360 nan 0.000 0.408 384 W N 2.539 123.832 121.300 -0.012 0.000 2.959 384 W HA 0.586 5.247 4.660 0.002 0.000 0.358 384 W C -1.965 174.525 176.519 -0.047 0.000 1.228 384 W CA -0.897 56.432 57.345 -0.026 0.000 1.183 384 W CB 0.338 29.788 29.460 -0.017 0.000 1.467 384 W HN 0.296 nan 8.180 nan 0.000 0.578 385 I N 2.179 122.732 120.570 -0.029 0.000 2.533 385 I HA 0.235 4.405 4.170 0.001 0.000 0.290 385 I C -0.794 175.166 176.117 -0.262 0.000 1.056 385 I CA -1.106 60.005 61.300 -0.314 0.000 1.057 385 I CB 2.274 40.153 38.000 -0.202 0.000 1.240 385 I HN 0.240 nan 8.210 nan 0.000 0.423 386 L N 8.081 128.995 121.223 -0.515 0.000 2.385 386 L HA 0.345 4.685 4.340 0.001 0.000 0.281 386 L C -0.289 176.133 176.870 -0.746 0.000 1.106 386 L CA 0.642 55.278 54.840 -0.341 0.000 0.856 386 L CB -0.571 41.344 42.059 -0.240 0.000 1.186 386 L HN 0.838 nan 8.230 nan 0.000 0.453 387 N N 2.014 120.311 118.700 -0.672 0.000 3.364 387 N HA 0.155 4.896 4.740 0.001 0.000 0.294 387 N C 0.206 175.520 175.510 -0.327 0.000 1.562 387 N CA -0.146 52.297 53.050 -1.011 0.000 0.862 387 N CB 0.106 38.235 38.487 -0.596 0.000 1.691 387 N HN 0.340 nan 8.380 nan 0.000 0.572 388 E N -0.200 119.987 120.200 -0.021 0.000 2.265 388 E HA -0.180 4.171 4.350 0.001 0.000 0.196 388 E C 0.169 176.834 176.600 0.107 0.000 0.996 388 E CA 1.354 57.870 56.400 0.194 0.000 0.832 388 E CB -0.285 29.544 29.700 0.214 0.000 0.756 388 E HN 0.643 nan 8.360 nan 0.000 0.491 389 E N 0.648 120.875 120.200 0.045 0.000 2.285 389 E HA -0.041 4.310 4.350 0.001 0.000 0.194 389 E C 1.690 178.334 176.600 0.074 0.000 0.997 389 E CA 1.686 58.118 56.400 0.054 0.000 0.845 389 E CB 0.146 29.868 29.700 0.035 0.000 0.782 389 E HN 0.621 nan 8.360 nan 0.000 0.491 390 T N -2.656 111.953 114.554 0.092 0.000 2.958 390 T HA 0.074 4.424 4.350 0.001 0.000 0.256 390 T C 0.697 175.496 174.700 0.166 0.000 0.983 390 T CA -0.428 61.754 62.100 0.137 0.000 0.924 390 T CB -0.111 68.902 68.868 0.242 0.000 1.136 390 T HN -0.138 nan 8.240 nan 0.000 0.506 391 N N 1.335 120.145 118.700 0.185 0.000 2.475 391 N HA 0.266 5.007 4.740 0.001 0.000 0.267 391 N C 0.440 176.066 175.510 0.193 0.000 1.169 391 N CA -0.271 52.929 53.050 0.250 0.000 0.947 391 N CB 0.498 39.237 38.487 0.419 0.000 1.061 391 N HN 0.277 nan 8.380 nan 0.000 0.466 392 L N 1.062 122.383 121.223 0.163 0.000 2.664 392 L HA 0.225 4.566 4.340 0.001 0.000 0.233 392 L C 0.951 177.890 176.870 0.115 0.000 1.113 392 L CA -0.133 54.778 54.840 0.117 0.000 0.896 392 L CB -0.070 42.035 42.059 0.077 0.000 1.163 392 L HN 0.462 nan 8.230 nan 0.000 0.497 393 S N -0.001 115.789 115.700 0.150 0.000 2.603 393 S HA 0.117 4.587 4.470 0.001 0.000 0.268 393 S C 1.100 175.761 174.600 0.103 0.000 1.317 393 S CA -0.328 57.957 58.200 0.142 0.000 1.012 393 S CB 1.039 64.353 63.200 0.189 0.000 0.926 393 S HN 0.170 nan 8.310 nan 0.000 0.539 394 K N 1.159 121.602 120.400 0.072 0.000 2.418 394 K HA 0.148 4.469 4.320 0.001 0.000 0.195 394 K C 0.263 176.875 176.600 0.019 0.000 1.035 394 K CA 0.233 56.549 56.287 0.048 0.000 1.003 394 K CB 0.163 32.687 32.500 0.039 0.000 0.793 394 K HN 0.327 nan 8.250 nan 0.000 0.494 395 S N -0.191 115.509 115.700 -0.000 0.000 2.726 395 S HA 0.421 4.892 4.470 0.001 0.000 0.308 395 S C 0.264 174.815 174.600 -0.082 0.000 1.115 395 S CA -0.839 57.330 58.200 -0.052 0.000 0.965 395 S CB 1.681 64.834 63.200 -0.078 0.000 1.145 395 S HN 0.125 nan 8.310 nan 0.000 0.532 396 R N 0.778 121.165 120.500 -0.187 0.000 2.590 396 R HA 0.167 4.508 4.340 0.001 0.000 0.410 396 R C -0.528 175.622 176.300 -0.250 0.000 1.010 396 R CA -0.246 55.639 56.100 -0.357 0.000 1.155 396 R CB 0.077 29.808 30.300 -0.949 0.000 1.455 396 R HN 0.573 nan 8.270 nan 0.000 0.567 397 N N 1.547 120.174 118.700 -0.122 0.000 2.605 397 N HA -0.000 4.741 4.740 0.001 0.000 0.258 397 N C -0.888 174.621 175.510 -0.002 0.000 1.156 397 N CA 0.369 53.380 53.050 -0.065 0.000 1.008 397 N CB 1.204 39.680 38.487 -0.018 0.000 1.354 397 N HN -0.096 nan 8.380 nan 0.000 0.509 398 T N 0.568 115.146 114.554 0.040 0.000 3.097 398 T HA 0.308 4.658 4.350 0.001 0.000 0.332 398 T C -2.259 172.511 174.700 0.116 0.000 1.269 398 T CA -1.165 60.990 62.100 0.092 0.000 1.076 398 T CB 1.815 70.759 68.868 0.126 0.000 1.209 398 T HN 0.150 nan 8.240 nan 0.000 0.474 399 P HA 0.094 nan 4.420 nan 0.000 0.230 399 P C 1.402 178.748 177.300 0.077 0.000 1.158 399 P CA 0.494 63.637 63.100 0.072 0.000 0.769 399 P CB 0.131 31.853 31.700 0.037 0.000 0.807 400 L N -2.114 119.157 121.223 0.080 0.000 2.552 400 L HA 0.065 4.406 4.340 0.001 0.000 0.227 400 L C 1.483 178.377 176.870 0.040 0.000 1.146 400 L CA -0.208 54.648 54.840 0.027 0.000 0.858 400 L CB -0.575 41.474 42.059 -0.016 0.000 0.969 400 L HN 0.111 nan 8.230 nan 0.000 0.451 401 W N 1.993 123.266 121.300 -0.046 0.000 2.443 401 W HA 0.031 4.692 4.660 0.000 0.000 0.335 401 W C 1.025 177.516 176.519 -0.046 0.000 1.382 401 W CA 1.424 58.747 57.345 -0.037 0.000 1.305 401 W CB 0.365 29.817 29.460 -0.013 0.000 1.283 401 W HN 0.359 nan 8.180 nan 0.000 0.567 402 G N 3.718 112.189 108.800 -0.549 0.000 2.179 402 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 402 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 402 G C 0.229 174.994 174.900 -0.225 0.000 0.977 402 G CA 0.150 45.012 45.100 -0.396 0.000 0.641 402 G HN 0.402 nan 8.290 nan 0.000 0.533 403 K N 0.273 120.548 120.400 -0.210 0.000 2.095 403 K HA 0.636 4.957 4.320 0.001 0.000 0.252 403 K C 0.526 176.986 176.600 -0.234 0.000 0.977 403 K CA -0.826 55.360 56.287 -0.167 0.000 0.900 403 K CB 1.889 34.312 32.500 -0.127 0.000 1.060 403 K HN 0.108 nan 8.250 nan 0.000 0.449 404 V N 3.652 123.458 119.914 -0.180 0.000 2.479 404 V HA 0.124 4.244 4.120 0.001 0.000 0.281 404 V C 0.482 176.433 176.094 -0.238 0.000 1.031 404 V CA -0.210 61.971 62.300 -0.198 0.000 1.038 404 V CB -0.152 31.605 31.823 -0.111 0.000 0.981 404 V HN 0.421 nan 8.190 nan 0.000 0.478 405 L N 4.925 125.915 121.223 -0.387 0.000 2.334 405 L HA 0.679 5.020 4.340 0.001 0.000 0.272 405 L C -0.126 176.638 176.870 -0.176 0.000 1.020 405 L CA -0.760 53.844 54.840 -0.393 0.000 0.812 405 L CB 1.711 43.271 42.059 -0.832 0.000 1.264 405 L HN 0.529 nan 8.230 nan 0.000 0.439 406 K N 1.251 121.644 120.400 -0.012 0.000 2.507 406 K HA 0.663 4.983 4.320 0.001 0.000 0.252 406 K C -0.779 175.944 176.600 0.205 0.000 0.943 406 K CA -0.282 56.080 56.287 0.125 0.000 0.808 406 K CB 1.805 34.355 32.500 0.082 0.000 1.142 406 K HN 0.816 nan 8.250 nan 0.000 0.426 407 G N 3.334 112.315 108.800 0.302 0.000 3.226 407 G HA2 -0.040 3.920 3.960 0.001 0.000 0.685 407 G HA3 -0.040 3.920 3.960 0.001 0.000 0.685 407 G C -1.729 173.384 174.900 0.355 0.000 1.207 407 G CA -0.836 44.441 45.100 0.296 0.000 0.877 407 G HN 0.535 nan 8.290 nan 0.000 0.585 408 K N 1.657 122.173 120.400 0.193 0.000 2.550 408 K HA 0.576 4.896 4.320 0.001 0.000 0.252 408 K C 0.047 176.633 176.600 -0.023 0.000 0.943 408 K CA -0.891 55.354 56.287 -0.070 0.000 0.806 408 K CB 2.355 34.646 32.500 -0.349 0.000 1.289 408 K HN 0.573 nan 8.250 nan 0.000 0.435 409 V N 5.940 125.794 119.914 -0.100 0.000 2.585 409 V HA 0.002 4.123 4.120 0.001 0.000 0.296 409 V C 1.226 177.317 176.094 -0.005 0.000 1.035 409 V CA 0.048 62.335 62.300 -0.022 0.000 1.084 409 V CB 0.839 32.590 31.823 -0.119 0.000 0.953 409 V HN 0.737 nan 8.190 nan 0.000 0.483 410 I N 3.618 124.176 120.570 -0.021 0.000 3.039 410 I HA 0.198 4.369 4.170 0.001 0.000 0.270 410 I C 0.162 176.001 176.117 -0.463 0.000 1.150 410 I CA 0.924 62.075 61.300 -0.249 0.000 1.448 410 I CB -0.284 37.562 38.000 -0.257 0.000 1.197 410 I HN 0.496 nan 8.210 nan 0.000 0.450 411 Y N 0.263 120.565 120.300 0.004 0.000 2.477 411 Y HA 0.499 5.050 4.550 0.001 0.000 0.347 411 Y C -0.065 175.845 175.900 0.015 0.000 0.981 411 Y CA -0.865 57.229 58.100 -0.011 0.000 1.033 411 Y CB 1.782 40.212 38.460 -0.049 0.000 1.245 411 Y HN -0.261 nan 8.280 nan 0.000 0.455 412 T N 4.437 119.119 114.554 0.214 0.000 2.824 412 T HA 0.682 5.033 4.350 0.001 0.000 0.282 412 T C -0.692 174.047 174.700 0.065 0.000 0.993 412 T CA -0.529 61.618 62.100 0.078 0.000 0.967 412 T CB 0.853 69.748 68.868 0.044 0.000 0.960 412 T HN 0.381 nan 8.240 nan 0.000 0.441 413 I N 2.633 123.207 120.570 0.007 0.000 2.436 413 I HA 0.494 4.665 4.170 0.001 0.000 0.289 413 I C -0.142 175.967 176.117 -0.013 0.000 1.010 413 I CA -0.753 60.545 61.300 -0.004 0.000 1.098 413 I CB 1.910 39.891 38.000 -0.031 0.000 1.266 413 I HN 0.259 nan 8.210 nan 0.000 0.434 414 K N 5.515 125.912 120.400 -0.004 0.000 2.426 414 K HA 0.229 4.550 4.320 0.001 0.000 0.254 414 K C -0.850 175.747 176.600 -0.005 0.000 0.936 414 K CA -0.420 55.864 56.287 -0.004 0.000 0.801 414 K CB 1.190 33.692 32.500 0.003 0.000 1.139 414 K HN 0.604 nan 8.250 nan 0.000 0.424 415 D N 2.993 123.389 120.400 -0.008 0.000 2.751 415 D HA -0.202 4.438 4.640 0.001 0.000 0.233 415 D C 0.647 176.942 176.300 -0.008 0.000 1.149 415 D CA 1.822 55.818 54.000 -0.008 0.000 0.682 415 D CB -0.953 39.844 40.800 -0.006 0.000 1.068 415 D HN 1.107 nan 8.370 nan 0.000 0.429 416 G N -0.243 108.549 108.800 -0.013 0.000 2.179 416 G HA2 -0.369 3.591 3.960 0.001 0.000 0.260 416 G HA3 -0.369 3.591 3.960 0.001 0.000 0.260 416 G C 0.303 175.195 174.900 -0.013 0.000 0.977 416 G CA 0.773 45.863 45.100 -0.016 0.000 0.641 416 G HN 0.587 nan 8.290 nan 0.000 0.533 417 K N 0.268 120.664 120.400 -0.006 0.000 2.206 417 K HA 0.625 4.945 4.320 0.001 0.000 0.264 417 K C 0.556 177.158 176.600 0.003 0.000 0.967 417 K CA -1.066 55.221 56.287 -0.000 0.000 0.844 417 K CB 0.685 33.190 32.500 0.008 0.000 1.099 417 K HN 0.145 nan 8.250 nan 0.000 0.441 418 M N 6.044 125.646 119.600 0.003 0.000 2.364 418 M HA -0.026 4.455 4.480 0.001 0.000 0.342 418 M C 0.610 176.934 176.300 0.040 0.000 1.601 418 M CA -0.006 55.310 55.300 0.027 0.000 1.156 418 M CB 0.519 33.136 32.600 0.028 0.000 1.912 418 M HN 0.615 nan 8.290 nan 0.000 0.460 419 V N 4.098 124.048 119.914 0.061 0.000 3.471 419 V HA 0.209 4.330 4.120 0.001 0.000 0.258 419 V C -0.133 176.044 176.094 0.140 0.000 1.192 419 V CA 0.184 62.529 62.300 0.074 0.000 1.116 419 V CB -0.629 31.230 31.823 0.060 0.000 0.792 419 V HN 0.814 nan 8.190 nan 0.000 0.459 420 Y N 0.925 121.224 120.300 -0.001 0.000 2.504 420 Y HA 0.682 5.232 4.550 0.001 0.000 0.344 420 Y C -0.801 175.090 175.900 -0.016 0.000 1.023 420 Y CA -1.408 56.678 58.100 -0.024 0.000 1.020 420 Y CB 1.807 40.235 38.460 -0.053 0.000 1.282 420 Y HN 0.099 nan 8.280 nan 0.000 0.454 421 K N 4.821 124.679 120.400 -0.904 0.000 2.513 421 K HA 0.277 4.597 4.320 0.001 0.000 0.251 421 K C -1.353 174.607 176.600 -1.068 0.000 0.939 421 K CA -0.641 55.165 56.287 -0.801 0.000 0.793 421 K CB 1.755 34.057 32.500 -0.330 0.000 1.241 421 K HN 0.911 nan 8.250 nan 0.000 0.431 422 D N 0.000 119.888 120.400 -0.853 0.000 6.856 422 D HA 0.000 4.641 4.640 0.001 0.000 0.175 422 D CA 0.000 53.680 54.000 -0.533 0.000 0.868 422 D CB 0.000 40.584 40.800 -0.360 0.000 0.688 422 D HN 0.000 nan 8.370 nan 0.000 0.683