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 1oxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 V N 1.208 121.082 119.914 -0.067 0.000 2.760 2 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 2 V C -1.360 174.643 176.094 -0.152 0.000 1.077 2 V CA -0.475 61.767 62.300 -0.097 0.000 0.910 2 V CB 2.489 34.238 31.823 -0.123 0.000 1.008 2 V HN 0.320 nan 8.190 nan 0.000 0.424 3 R N 5.427 125.853 120.500 -0.123 0.000 2.297 3 R HA 0.652 4.992 4.340 -0.000 0.000 0.308 3 R C -0.966 175.224 176.300 -0.184 0.000 1.029 3 R CA -0.430 55.594 56.100 -0.126 0.000 0.929 3 R CB 1.002 31.263 30.300 -0.065 0.000 1.046 3 R HN 0.767 nan 8.270 nan 0.000 0.461 4 I N 6.090 126.531 120.570 -0.214 0.000 2.382 4 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 4 I C -0.822 175.253 176.117 -0.071 0.000 1.002 4 I CA -0.904 60.263 61.300 -0.223 0.000 1.135 4 I CB 1.609 39.411 38.000 -0.330 0.000 1.288 4 I HN 0.477 nan 8.210 nan 0.000 0.448 5 I N 7.529 128.133 120.570 0.056 0.000 2.328 5 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 5 I C -0.079 176.136 176.117 0.162 0.000 1.012 5 I CA -0.466 60.887 61.300 0.088 0.000 1.195 5 I CB 1.543 39.590 38.000 0.078 0.000 1.350 5 I HN 0.166 nan 8.210 nan 0.000 0.464 6 V N 7.260 127.242 119.914 0.113 0.000 2.328 6 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 6 V C 0.097 176.265 176.094 0.124 0.000 1.021 6 V CA -0.828 61.555 62.300 0.138 0.000 0.838 6 V CB 0.652 32.585 31.823 0.184 0.000 0.999 6 V HN 0.536 nan 8.190 nan 0.000 0.447 7 K N 4.677 125.160 120.400 0.138 0.000 2.389 7 K HA 0.391 4.711 4.320 -0.000 0.000 0.261 7 K C -0.126 176.527 176.600 0.088 0.000 1.014 7 K CA -0.613 55.742 56.287 0.114 0.000 0.920 7 K CB 0.946 33.539 32.500 0.155 0.000 1.149 7 K HN 0.654 nan 8.250 nan 0.000 0.444 8 N N 0.466 119.208 118.700 0.069 0.000 2.714 8 N HA -0.161 4.579 4.740 -0.000 0.000 0.252 8 N C -0.486 175.055 175.510 0.051 0.000 1.014 8 N CA 0.515 53.597 53.050 0.053 0.000 0.735 8 N CB -1.225 37.288 38.487 0.042 0.000 0.924 8 N HN 0.240 nan 8.380 nan 0.000 0.540 9 V N 0.582 120.538 119.914 0.069 0.000 2.488 9 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 9 V C 0.792 176.918 176.094 0.053 0.000 1.046 9 V CA 0.057 62.395 62.300 0.063 0.000 0.986 9 V CB 1.662 33.541 31.823 0.093 0.000 0.989 9 V HN 0.266 nan 8.190 nan 0.000 0.475 10 S N 3.924 119.636 115.700 0.019 0.000 2.568 10 S HA 0.792 5.262 4.470 -0.000 0.000 0.293 10 S C -0.744 173.828 174.600 -0.047 0.000 1.089 10 S CA -0.850 57.348 58.200 -0.003 0.000 0.945 10 S CB 2.003 65.196 63.200 -0.012 0.000 1.077 10 S HN 0.692 nan 8.310 nan 0.000 0.485 11 K N 1.804 122.151 120.400 -0.088 0.000 2.535 11 K HA 0.613 4.933 4.320 -0.000 0.000 0.250 11 K C -1.314 175.094 176.600 -0.320 0.000 0.948 11 K CA -0.684 55.472 56.287 -0.219 0.000 0.796 11 K CB 1.204 33.566 32.500 -0.230 0.000 1.216 11 K HN 0.487 nan 8.250 nan 0.000 0.432 12 V N 0.798 120.473 119.914 -0.399 0.000 2.815 12 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 12 V C -0.833 174.932 176.094 -0.547 0.000 1.064 12 V CA -0.656 61.440 62.300 -0.339 0.000 0.952 12 V CB 1.224 32.962 31.823 -0.142 0.000 1.020 12 V HN 0.639 nan 8.190 nan 0.000 0.439 13 F N 0.010 119.966 119.950 0.011 0.000 2.654 13 F HA 0.660 5.187 4.527 0.000 0.000 0.334 13 F C 0.729 176.532 175.800 0.005 0.000 1.078 13 F CA -1.255 56.749 58.000 0.006 0.000 0.986 13 F CB 1.775 40.779 39.000 0.006 0.000 1.362 13 F HN 0.595 nan 8.300 nan 0.000 0.498 14 K N 1.210 121.748 120.400 0.230 0.000 3.148 14 K HA -0.245 4.075 4.320 -0.000 0.000 0.267 14 K C -0.304 176.340 176.600 0.075 0.000 0.996 14 K CA 0.863 57.220 56.287 0.116 0.000 0.737 14 K CB -1.158 31.400 32.500 0.096 0.000 1.308 14 K HN 0.672 nan 8.250 nan 0.000 0.470 15 K N -2.133 118.306 120.400 0.066 0.000 3.020 15 K HA -0.309 4.011 4.320 -0.000 0.000 0.266 15 K C 0.800 177.412 176.600 0.021 0.000 1.067 15 K CA 0.950 57.258 56.287 0.035 0.000 0.780 15 K CB -1.657 30.860 32.500 0.029 0.000 1.220 15 K HN 0.935 nan 8.250 nan 0.000 0.483 16 G N 0.083 108.895 108.800 0.020 0.000 2.238 16 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 16 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 16 G C 0.637 175.549 174.900 0.020 0.000 0.996 16 G CA 0.581 45.685 45.100 0.006 0.000 0.632 16 G HN 0.312 nan 8.290 nan 0.000 0.503 17 K N 0.277 120.698 120.400 0.035 0.000 2.147 17 K HA 0.234 4.554 4.320 -0.000 0.000 0.205 17 K C 0.541 177.170 176.600 0.048 0.000 1.049 17 K CA 1.533 57.843 56.287 0.037 0.000 0.936 17 K CB -0.025 32.498 32.500 0.039 0.000 0.722 17 K HN 0.273 nan 8.250 nan 0.000 0.446 18 V N 2.022 121.980 119.914 0.073 0.000 2.378 18 V HA 0.196 4.316 4.120 -0.000 0.000 0.288 18 V C -0.791 175.350 176.094 0.079 0.000 1.016 18 V CA -0.866 61.492 62.300 0.096 0.000 0.840 18 V CB 1.701 33.621 31.823 0.161 0.000 0.994 18 V HN -0.141 nan 8.190 nan 0.000 0.431 19 V N 5.317 125.263 119.914 0.053 0.000 2.288 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.266 19 V C 1.170 177.295 176.094 0.052 0.000 1.048 19 V CA 0.399 62.713 62.300 0.022 0.000 0.842 19 V CB 0.802 32.632 31.823 0.012 0.000 1.064 19 V HN 1.009 nan 8.190 nan 0.000 0.472 20 A N 5.779 128.635 122.820 0.059 0.000 1.968 20 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 20 A C 0.747 178.387 177.584 0.094 0.000 1.169 20 A CA 1.013 53.131 52.037 0.136 0.000 0.638 20 A CB 0.080 19.245 19.000 0.275 0.000 0.812 20 A HN 0.604 nan 8.150 nan 0.000 0.446 21 L N -0.447 120.803 121.223 0.046 0.000 2.431 21 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 21 L C -1.754 175.134 176.870 0.030 0.000 0.978 21 L CA -0.769 54.106 54.840 0.058 0.000 0.822 21 L CB 2.339 44.456 42.059 0.097 0.000 1.310 21 L HN 0.041 nan 8.230 nan 0.000 0.409 22 D N 3.859 124.278 120.400 0.032 0.000 2.469 22 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 22 D C -0.194 176.121 176.300 0.026 0.000 1.173 22 D CA -0.165 53.848 54.000 0.021 0.000 0.882 22 D CB 0.745 41.556 40.800 0.017 0.000 1.129 22 D HN 0.512 nan 8.370 nan 0.000 0.549 23 N N 2.504 121.220 118.700 0.027 0.000 2.688 23 N HA -0.147 4.593 4.740 -0.000 0.000 0.258 23 N C -0.541 174.993 175.510 0.040 0.000 1.016 23 N CA 0.384 53.453 53.050 0.031 0.000 0.747 23 N CB -0.482 38.019 38.487 0.023 0.000 0.895 23 N HN 0.209 nan 8.380 nan 0.000 0.543 24 V N 1.538 121.487 119.914 0.059 0.000 2.508 24 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 24 V C 0.649 176.789 176.094 0.077 0.000 1.041 24 V CA -0.132 62.208 62.300 0.066 0.000 1.016 24 V CB 1.317 33.203 31.823 0.105 0.000 0.984 24 V HN 0.272 nan 8.190 nan 0.000 0.478 25 N N 4.528 123.260 118.700 0.053 0.000 2.399 25 N HA 0.683 5.423 4.740 -0.000 0.000 0.284 25 N C -1.160 174.370 175.510 0.034 0.000 1.025 25 N CA -0.333 52.747 53.050 0.050 0.000 0.885 25 N CB 2.640 41.148 38.487 0.035 0.000 1.339 25 N HN 0.612 nan 8.380 nan 0.000 0.487 26 I N 1.751 122.339 120.570 0.031 0.000 2.785 26 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 26 I C -1.851 174.234 176.117 -0.054 0.000 1.446 26 I CA -0.506 60.780 61.300 -0.023 0.000 1.028 26 I CB 1.985 39.948 38.000 -0.061 0.000 1.349 26 I HN 0.276 nan 8.210 nan 0.000 0.438 27 N N 7.837 126.478 118.700 -0.097 0.000 2.518 27 N HA 0.509 5.249 4.740 -0.000 0.000 0.254 27 N C -1.072 174.324 175.510 -0.190 0.000 0.979 27 N CA -0.226 52.760 53.050 -0.107 0.000 0.930 27 N CB 1.802 40.252 38.487 -0.062 0.000 1.152 27 N HN 0.487 nan 8.380 nan 0.000 0.505 28 I N 1.486 121.902 120.570 -0.258 0.000 2.371 28 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 28 I C 0.815 176.834 176.117 -0.163 0.000 1.028 28 I CA -0.498 60.613 61.300 -0.314 0.000 1.345 28 I CB 0.844 38.602 38.000 -0.402 0.000 1.407 28 I HN 0.103 nan 8.210 nan 0.000 0.501 29 E N 5.760 125.902 120.200 -0.096 0.000 2.373 29 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 29 E C -0.297 176.268 176.600 -0.059 0.000 1.073 29 E CA -0.395 55.970 56.400 -0.059 0.000 0.894 29 E CB 0.510 30.196 29.700 -0.023 0.000 1.008 29 E HN 0.504 nan 8.360 nan 0.000 0.420 30 N N 0.356 119.024 118.700 -0.054 0.000 2.447 30 N HA -0.002 4.738 4.740 -0.000 0.000 0.263 30 N C 0.883 176.374 175.510 -0.032 0.000 1.226 30 N CA 0.746 53.764 53.050 -0.052 0.000 0.906 30 N CB 0.642 39.104 38.487 -0.041 0.000 1.060 30 N HN 0.641 nan 8.380 nan 0.000 0.468 31 G N 0.729 109.510 108.800 -0.032 0.000 2.179 31 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 31 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 31 G C -0.033 174.866 174.900 -0.002 0.000 0.977 31 G CA 0.570 45.660 45.100 -0.016 0.000 0.641 31 G HN 0.867 nan 8.290 nan 0.000 0.533 32 E N 0.252 120.456 120.200 0.006 0.000 2.366 32 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 32 E C 0.452 177.090 176.600 0.063 0.000 1.051 32 E CA -0.773 55.651 56.400 0.040 0.000 0.884 32 E CB 0.358 30.097 29.700 0.064 0.000 1.006 32 E HN 0.375 nan 8.360 nan 0.000 0.417 33 R N 3.604 124.145 120.500 0.068 0.000 2.204 33 R HA 0.258 4.598 4.340 -0.000 0.000 0.341 33 R C -1.105 175.258 176.300 0.105 0.000 1.035 33 R CA -0.368 55.772 56.100 0.066 0.000 0.887 33 R CB 0.452 30.767 30.300 0.025 0.000 1.114 33 R HN 0.354 nan 8.270 nan 0.000 0.473 34 F N 1.395 121.335 119.950 -0.016 0.000 2.467 34 F HA 0.573 5.100 4.527 -0.000 0.000 0.336 34 F C 0.229 176.025 175.800 -0.006 0.000 1.123 34 F CA -0.469 57.523 58.000 -0.014 0.000 0.964 34 F CB 1.729 40.728 39.000 -0.001 0.000 1.136 34 F HN 0.488 nan 8.300 nan 0.000 0.447 35 G N 6.154 114.635 108.800 -0.530 0.000 2.400 35 G HA2 0.635 4.595 3.960 -0.000 0.000 0.333 35 G HA3 0.635 4.595 3.960 -0.000 0.000 0.333 35 G C -1.412 173.278 174.900 -0.349 0.000 1.143 35 G CA -0.705 44.214 45.100 -0.301 0.000 0.914 35 G HN 0.652 nan 8.290 nan 0.000 0.480 36 I N 1.280 121.790 120.570 -0.100 0.000 2.436 36 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 36 I C -0.941 175.147 176.117 -0.047 0.000 1.010 36 I CA -0.706 60.555 61.300 -0.066 0.000 1.098 36 I CB 2.008 40.012 38.000 0.007 0.000 1.266 36 I HN 0.244 nan 8.210 nan 0.000 0.434 37 L N 6.229 127.419 121.223 -0.056 0.000 2.346 37 L HA 1.003 5.343 4.340 -0.000 0.000 0.274 37 L C -0.301 176.574 176.870 0.008 0.000 1.007 37 L CA 0.141 54.973 54.840 -0.013 0.000 0.818 37 L CB 1.971 44.018 42.059 -0.021 0.000 1.284 37 L HN 0.692 nan 8.230 nan 0.000 0.424 38 G N 3.241 112.070 108.800 0.048 0.000 2.411 38 G HA2 0.432 4.392 3.960 -0.000 0.000 0.295 38 G HA3 0.432 4.392 3.960 -0.000 0.000 0.295 38 G C -3.371 171.579 174.900 0.084 0.000 1.542 38 G CA -0.782 44.348 45.100 0.049 0.000 0.814 38 G HN 0.449 nan 8.290 nan 0.000 0.557 39 P HA 0.304 nan 4.420 nan 0.000 0.271 39 P C 0.542 177.877 177.300 0.059 0.000 1.233 39 P CA -0.230 62.901 63.100 0.053 0.000 0.789 39 P CB 0.753 32.467 31.700 0.024 0.000 0.951 40 S N 0.476 116.193 115.700 0.028 0.000 2.563 40 S HA 0.289 4.759 4.470 -0.000 0.000 0.294 40 S C 1.417 176.038 174.600 0.035 0.000 1.279 40 S CA 1.070 59.289 58.200 0.032 0.000 1.069 40 S CB -1.475 61.714 63.200 -0.018 0.000 0.828 40 S HN 0.888 nan 8.310 nan 0.000 0.497 41 G N 3.200 112.030 108.800 0.050 0.000 2.176 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 41 G C 0.940 175.877 174.900 0.061 0.000 0.979 41 G CA 0.413 45.542 45.100 0.048 0.000 0.641 41 G HN 1.437 nan 8.290 nan 0.000 0.530 42 A N -0.187 122.670 122.820 0.063 0.000 2.067 42 A HA 0.480 4.800 4.320 -0.000 0.000 0.219 42 A C 2.623 180.253 177.584 0.076 0.000 1.158 42 A CA 2.421 54.493 52.037 0.058 0.000 0.661 42 A CB -0.409 18.619 19.000 0.046 0.000 0.801 42 A HN 2.521 nan 8.150 nan 0.000 0.452 43 G N -1.440 107.423 108.800 0.104 0.000 2.151 43 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.140 43 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.140 43 G C 0.758 175.766 174.900 0.180 0.000 1.020 43 G CA 0.471 45.658 45.100 0.146 0.000 0.688 43 G HN 0.444 nan 8.290 nan 0.000 0.500 44 K N -0.156 120.337 120.400 0.155 0.000 2.002 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 44 K C 2.506 179.265 176.600 0.266 0.000 1.048 44 K CA 1.904 58.305 56.287 0.190 0.000 0.930 44 K CB -0.331 32.254 32.500 0.142 0.000 0.714 44 K HN 0.261 nan 8.250 nan 0.000 0.438 45 T N 0.809 115.492 114.554 0.215 0.000 2.821 45 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 45 T C 1.917 176.746 174.700 0.215 0.000 1.046 45 T CA 1.639 63.869 62.100 0.217 0.000 1.139 45 T CB -0.302 68.645 68.868 0.131 0.000 0.871 45 T HN 0.284 nan 8.240 nan 0.000 0.454 46 T N 1.795 116.483 114.554 0.224 0.000 2.708 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 46 T C 1.525 176.369 174.700 0.241 0.000 1.037 46 T CA 1.074 63.321 62.100 0.246 0.000 1.146 46 T CB -0.515 68.536 68.868 0.306 0.000 0.865 46 T HN 0.373 nan 8.240 nan 0.000 0.435 47 F N 1.252 121.281 119.950 0.131 0.000 2.069 47 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 47 F C 2.360 178.244 175.800 0.141 0.000 1.113 47 F CA 1.398 59.469 58.000 0.118 0.000 1.214 47 F CB -0.419 38.647 39.000 0.110 0.000 0.978 47 F HN 0.014 nan 8.300 nan 0.000 0.474 48 M N 0.281 120.013 119.600 0.220 0.000 2.108 48 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 48 M C 2.280 178.687 176.300 0.179 0.000 1.066 48 M CA 1.821 57.228 55.300 0.178 0.000 1.107 48 M CB -0.277 32.542 32.600 0.365 0.000 1.356 48 M HN 0.018 nan 8.290 nan 0.000 0.406 49 R N -0.596 120.022 120.500 0.197 0.000 2.115 49 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 49 R C 2.076 178.413 176.300 0.061 0.000 1.111 49 R CA 1.382 57.570 56.100 0.146 0.000 0.976 49 R CB -0.453 29.879 30.300 0.053 0.000 0.870 49 R HN 0.417 nan 8.270 nan 0.000 0.445 50 I N 0.487 121.055 120.570 -0.005 0.000 2.286 50 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 50 I C 1.891 177.959 176.117 -0.081 0.000 1.104 50 I CA 0.823 62.089 61.300 -0.057 0.000 1.397 50 I CB -0.095 37.857 38.000 -0.081 0.000 1.072 50 I HN 0.097 nan 8.210 nan 0.000 0.417 51 I N 1.053 121.533 120.570 -0.150 0.000 2.286 51 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 51 I C 2.768 178.951 176.117 0.111 0.000 1.115 51 I CA 1.559 62.836 61.300 -0.038 0.000 1.392 51 I CB -1.607 36.300 38.000 -0.156 0.000 1.065 51 I HN 0.158 nan 8.210 nan 0.000 0.418 52 A N -0.046 122.829 122.820 0.092 0.000 2.066 52 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 52 A C 2.047 179.666 177.584 0.058 0.000 1.157 52 A CA 1.445 53.557 52.037 0.124 0.000 0.670 52 A CB -0.677 18.456 19.000 0.221 0.000 0.804 52 A HN 0.591 nan 8.150 nan 0.000 0.453 53 G N -1.664 107.145 108.800 0.015 0.000 2.157 53 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 53 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 53 G C 0.704 175.601 174.900 -0.005 0.000 0.982 53 G CA 0.351 45.430 45.100 -0.035 0.000 0.650 53 G HN 0.431 nan 8.290 nan 0.000 0.527 54 L N -0.436 120.805 121.223 0.031 0.000 2.478 54 L HA 0.282 4.622 4.340 -0.000 0.000 0.223 54 L C 1.001 177.880 176.870 0.014 0.000 1.140 54 L CA 1.007 55.862 54.840 0.025 0.000 0.842 54 L CB -0.032 42.044 42.059 0.028 0.000 0.953 54 L HN 0.298 nan 8.230 nan 0.000 0.452 55 D N -1.353 119.056 120.400 0.014 0.000 2.626 55 D HA 0.492 5.132 4.640 -0.000 0.000 0.278 55 D C -1.183 175.109 176.300 -0.013 0.000 1.211 55 D CA -0.253 53.757 54.000 0.017 0.000 0.903 55 D CB 2.757 43.590 40.800 0.056 0.000 1.408 55 D HN -0.223 nan 8.370 nan 0.000 0.454 56 V N -1.843 118.056 119.914 -0.024 0.000 3.040 56 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 56 V C -2.741 173.320 176.094 -0.055 0.000 1.115 56 V CA -2.208 60.064 62.300 -0.047 0.000 0.998 56 V CB 1.502 33.294 31.823 -0.053 0.000 1.042 56 V HN 0.387 nan 8.190 nan 0.000 0.433 57 P HA 0.316 nan 4.420 nan 0.000 0.271 57 P C 0.592 177.853 177.300 -0.065 0.000 1.216 57 P CA 0.135 63.203 63.100 -0.053 0.000 0.776 57 P CB 1.004 32.682 31.700 -0.036 0.000 0.881 58 S N 0.174 115.825 115.700 -0.082 0.000 2.371 58 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 58 S C 0.899 175.468 174.600 -0.052 0.000 1.029 58 S CA 1.326 59.477 58.200 -0.080 0.000 0.978 58 S CB -0.437 62.698 63.200 -0.108 0.000 0.833 58 S HN 0.746 nan 8.310 nan 0.000 0.466 59 T N -1.493 113.037 114.554 -0.040 0.000 2.896 59 T HA 0.701 5.051 4.350 -0.000 0.000 0.297 59 T C -0.022 174.672 174.700 -0.010 0.000 1.108 59 T CA -0.293 61.793 62.100 -0.022 0.000 1.004 59 T CB 1.796 70.655 68.868 -0.015 0.000 1.159 59 T HN 0.701 nan 8.240 nan 0.000 0.499 60 G N 0.915 109.715 108.800 -0.001 0.000 2.655 60 G HA2 0.178 4.138 3.960 -0.000 0.000 0.680 60 G HA3 0.178 4.138 3.960 -0.000 0.000 0.680 60 G C -1.333 173.568 174.900 0.003 0.000 1.302 60 G CA -0.717 44.393 45.100 0.016 0.000 0.872 60 G HN 0.969 nan 8.290 nan 0.000 0.540 61 E N -1.276 118.939 120.200 0.026 0.000 2.369 61 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 61 E C -1.253 175.348 176.600 0.001 0.000 0.909 61 E CA -0.991 55.393 56.400 -0.028 0.000 0.775 61 E CB 2.763 32.458 29.700 -0.009 0.000 1.270 61 E HN 0.658 nan 8.360 nan 0.000 0.445 62 L N 2.014 123.160 121.223 -0.128 0.000 2.409 62 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 62 L C -2.000 174.780 176.870 -0.149 0.000 0.980 62 L CA -0.465 54.361 54.840 -0.023 0.000 0.826 62 L CB 0.988 43.037 42.059 -0.017 0.000 1.268 62 L HN 0.456 nan 8.230 nan 0.000 0.407 63 Y N 4.419 124.799 120.300 0.134 0.000 2.409 63 Y HA 0.613 5.163 4.550 -0.000 0.000 0.343 63 Y C -0.813 175.304 175.900 0.363 0.000 0.973 63 Y CA -0.451 57.747 58.100 0.164 0.000 1.064 63 Y CB 1.856 40.368 38.460 0.087 0.000 1.207 63 Y HN 0.359 nan 8.280 nan 0.000 0.452 64 F N 3.370 123.385 119.950 0.108 0.000 2.388 64 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 64 F C 0.547 176.390 175.800 0.071 0.000 1.122 64 F CA -1.115 56.919 58.000 0.057 0.000 1.056 64 F CB 0.453 39.462 39.000 0.016 0.000 1.155 64 F HN 0.644 nan 8.300 nan 0.000 0.461 65 D N 1.056 121.548 120.400 0.153 0.000 3.452 65 D HA -0.300 4.340 4.640 -0.000 0.000 0.164 65 D C 0.885 177.256 176.300 0.118 0.000 1.074 65 D CA 1.908 55.964 54.000 0.093 0.000 1.069 65 D CB -0.478 40.371 40.800 0.082 0.000 0.527 65 D HN 0.622 nan 8.370 nan 0.000 0.558 66 D N 0.914 121.375 120.400 0.102 0.000 2.328 66 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 66 D C 0.258 176.688 176.300 0.217 0.000 1.072 66 D CA 0.165 54.225 54.000 0.099 0.000 0.850 66 D CB -0.232 40.594 40.800 0.044 0.000 0.922 66 D HN 0.226 nan 8.370 nan 0.000 0.516 67 R N 0.732 121.374 120.500 0.238 0.000 2.202 67 R HA 0.301 4.641 4.340 -0.000 0.000 0.334 67 R C -0.427 175.963 176.300 0.150 0.000 1.036 67 R CA -1.003 55.205 56.100 0.179 0.000 0.878 67 R CB 1.225 31.588 30.300 0.105 0.000 1.067 67 R HN 0.060 nan 8.270 nan 0.000 0.457 68 L N 5.231 126.468 121.223 0.024 0.000 2.477 68 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 68 L C 0.867 177.574 176.870 -0.272 0.000 1.157 68 L CA 0.500 55.117 54.840 -0.372 0.000 0.889 68 L CB 1.266 43.130 42.059 -0.324 0.000 1.158 68 L HN 0.635 nan 8.230 nan 0.000 0.473 69 V N 2.253 121.968 119.914 -0.332 0.000 3.570 69 V HA 0.767 4.887 4.120 -0.000 0.000 0.257 69 V C 0.531 176.469 176.094 -0.260 0.000 1.272 69 V CA 0.534 62.646 62.300 -0.314 0.000 1.079 69 V CB -0.297 31.221 31.823 -0.509 0.000 0.829 69 V HN 0.952 nan 8.190 nan 0.000 0.454 70 A N -0.397 122.270 122.820 -0.255 0.000 2.589 70 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 70 A C -0.679 176.796 177.584 -0.181 0.000 1.062 70 A CA 0.251 52.178 52.037 -0.183 0.000 0.686 70 A CB 1.682 20.595 19.000 -0.145 0.000 1.282 70 A HN 0.882 nan 8.150 nan 0.000 0.404 71 S N 1.777 117.401 115.700 -0.128 0.000 2.652 71 S HA 0.456 4.926 4.470 -0.000 0.000 0.273 71 S C -0.644 173.917 174.600 -0.065 0.000 1.172 71 S CA -0.442 57.697 58.200 -0.101 0.000 1.009 71 S CB 0.243 63.378 63.200 -0.109 0.000 1.094 71 S HN 1.086 nan 8.310 nan 0.000 0.471 72 N N 3.259 121.929 118.700 -0.049 0.000 2.669 72 N HA -0.215 4.525 4.740 -0.000 0.000 0.266 72 N C 0.950 176.435 175.510 -0.041 0.000 1.024 72 N CA 1.597 54.624 53.050 -0.038 0.000 0.766 72 N CB -1.304 37.167 38.487 -0.027 0.000 0.898 72 N HN 1.639 nan 8.380 nan 0.000 0.548 73 G N -2.720 106.051 108.800 -0.048 0.000 2.176 73 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 73 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 73 G C 0.117 174.990 174.900 -0.045 0.000 0.979 73 G CA 1.133 46.206 45.100 -0.045 0.000 0.641 73 G HN 0.983 nan 8.290 nan 0.000 0.530 74 K N -0.299 120.069 120.400 -0.052 0.000 2.292 74 K HA 0.875 5.195 4.320 -0.000 0.000 0.257 74 K C -0.399 176.158 176.600 -0.071 0.000 0.940 74 K CA -0.577 55.677 56.287 -0.054 0.000 0.811 74 K CB 1.847 34.316 32.500 -0.051 0.000 1.120 74 K HN 1.030 nan 8.250 nan 0.000 0.428 75 L N 3.301 124.484 121.223 -0.067 0.000 2.278 75 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 75 L C 0.490 177.307 176.870 -0.088 0.000 1.072 75 L CA -0.383 54.408 54.840 -0.082 0.000 0.819 75 L CB 0.643 42.661 42.059 -0.067 0.000 1.176 75 L HN 0.784 nan 8.230 nan 0.000 0.435 76 I N 4.807 125.309 120.570 -0.115 0.000 2.810 76 I HA 0.097 4.267 4.170 -0.000 0.000 0.262 76 I C 0.141 176.191 176.117 -0.113 0.000 1.131 76 I CA 0.602 61.836 61.300 -0.110 0.000 1.453 76 I CB 0.073 37.994 38.000 -0.132 0.000 1.161 76 I HN 0.260 nan 8.210 nan 0.000 0.444 77 V N 3.062 122.887 119.914 -0.149 0.000 2.407 77 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 77 V C -2.397 173.606 176.094 -0.152 0.000 1.018 77 V CA -1.691 60.519 62.300 -0.150 0.000 0.842 77 V CB 1.382 33.086 31.823 -0.197 0.000 0.996 77 V HN -0.022 nan 8.190 nan 0.000 0.426 78 P HA 0.222 nan 4.420 nan 0.000 0.272 78 P C -1.953 175.297 177.300 -0.084 0.000 1.230 78 P CA -1.536 61.515 63.100 -0.082 0.000 0.788 78 P CB 0.265 31.934 31.700 -0.052 0.000 0.949 79 P HA -0.228 nan 4.420 nan 0.000 0.216 79 P C 1.228 178.518 177.300 -0.018 0.000 1.153 79 P CA 1.766 64.846 63.100 -0.033 0.000 0.858 79 P CB -0.219 31.485 31.700 0.007 0.000 0.789 80 E N 0.100 120.293 120.200 -0.012 0.000 2.333 80 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 80 E C 0.433 177.024 176.600 -0.014 0.000 1.007 80 E CA 1.104 57.502 56.400 -0.004 0.000 0.845 80 E CB -0.814 28.884 29.700 -0.003 0.000 0.766 80 E HN 0.260 nan 8.360 nan 0.000 0.507 81 D N 0.515 120.894 120.400 -0.034 0.000 2.402 81 D HA 0.135 4.775 4.640 -0.000 0.000 0.216 81 D C 1.201 177.473 176.300 -0.046 0.000 1.128 81 D CA -0.103 53.875 54.000 -0.037 0.000 0.833 81 D CB 0.203 40.974 40.800 -0.048 0.000 0.971 81 D HN 0.174 nan 8.370 nan 0.000 0.503 82 R N 0.809 121.280 120.500 -0.049 0.000 2.300 82 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 82 R C 0.092 176.449 176.300 0.094 0.000 0.920 82 R CA -0.028 56.043 56.100 -0.049 0.000 1.046 82 R CB 0.403 30.620 30.300 -0.139 0.000 0.984 82 R HN -0.057 nan 8.270 nan 0.000 0.493 83 K N 0.971 121.411 120.400 0.066 0.000 3.372 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.272 83 K C -0.814 175.840 176.600 0.089 0.000 1.037 83 K CA 0.693 57.022 56.287 0.071 0.000 0.777 83 K CB -1.536 31.007 32.500 0.073 0.000 1.347 83 K HN 0.263 nan 8.250 nan 0.000 0.460 84 I N -0.117 120.500 120.570 0.078 0.000 2.569 84 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 84 I C 0.778 176.911 176.117 0.027 0.000 1.028 84 I CA -0.873 60.468 61.300 0.068 0.000 1.082 84 I CB 2.231 40.294 38.000 0.105 0.000 1.264 84 I HN 0.212 nan 8.210 nan 0.000 0.429 85 G N 6.302 115.098 108.800 -0.007 0.000 2.452 85 G HA2 0.807 4.767 3.960 -0.000 0.000 0.324 85 G HA3 0.807 4.767 3.960 -0.000 0.000 0.324 85 G C -0.835 174.010 174.900 -0.092 0.000 1.214 85 G CA -0.630 44.450 45.100 -0.034 0.000 0.947 85 G HN 0.554 nan 8.290 nan 0.000 0.478 86 M N 0.672 120.202 119.600 -0.117 0.000 2.501 86 M HA 0.688 5.168 4.480 -0.000 0.000 0.293 86 M C -1.615 174.534 176.300 -0.252 0.000 1.192 86 M CA -1.147 53.989 55.300 -0.273 0.000 0.886 86 M CB 2.573 34.932 32.600 -0.400 0.000 1.710 86 M HN 0.127 nan 8.290 nan 0.000 0.457 87 V N 3.111 122.810 119.914 -0.359 0.000 2.357 87 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 87 V C -0.977 174.975 176.094 -0.236 0.000 1.015 87 V CA -0.262 61.872 62.300 -0.277 0.000 0.827 87 V CB 0.975 32.563 31.823 -0.392 0.000 1.018 87 V HN 0.711 nan 8.190 nan 0.000 0.432 88 F N 1.615 121.615 119.950 0.082 0.000 2.370 88 F HA 0.328 4.855 4.527 -0.000 0.000 0.319 88 F C 1.794 177.707 175.800 0.188 0.000 1.129 88 F CA -0.100 57.965 58.000 0.107 0.000 1.109 88 F CB 0.918 39.970 39.000 0.088 0.000 1.262 88 F HN 0.438 nan 8.300 nan 0.000 0.534 89 Q N 0.022 120.076 119.800 0.424 0.000 2.173 89 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 89 Q C 0.833 176.954 176.000 0.201 0.000 0.989 89 Q CA 2.130 58.087 55.803 0.256 0.000 0.872 89 Q CB -0.206 28.639 28.738 0.179 0.000 0.909 89 Q HN 0.756 nan 8.270 nan 0.000 0.420 90 T N -1.484 113.165 114.554 0.158 0.000 3.256 90 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 90 T C 0.265 174.964 174.700 -0.002 0.000 0.975 90 T CA -0.857 61.243 62.100 -0.001 0.000 1.011 90 T CB -0.727 68.119 68.868 -0.038 0.000 1.127 90 T HN 0.281 nan 8.240 nan 0.000 0.543 91 W N 1.253 122.573 121.300 0.034 0.000 2.170 91 W HA 0.618 5.278 4.660 0.000 0.000 0.342 91 W C -0.693 175.806 176.519 -0.035 0.000 1.294 91 W CA -1.057 56.296 57.345 0.014 0.000 1.246 91 W CB -0.019 29.449 29.460 0.013 0.000 1.156 91 W HN 0.424 nan 8.180 nan 0.000 0.572 92 A N 4.627 127.464 122.820 0.029 0.000 2.488 92 A HA 0.634 4.954 4.320 -0.000 0.000 0.298 92 A C -1.223 176.355 177.584 -0.009 0.000 1.044 92 A CA -1.016 50.904 52.037 -0.195 0.000 0.693 92 A CB 1.229 20.063 19.000 -0.277 0.000 1.272 92 A HN 0.703 nan 8.150 nan 0.000 0.402 93 L N 1.541 122.795 121.223 0.051 0.000 2.395 93 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 93 L C -0.660 176.199 176.870 -0.019 0.000 1.133 93 L CA -0.543 54.370 54.840 0.123 0.000 0.812 93 L CB 0.669 42.861 42.059 0.221 0.000 1.125 93 L HN 0.743 nan 8.230 nan 0.000 0.452 94 Y N 3.070 123.374 120.300 0.007 0.000 2.537 94 Y HA 0.073 4.623 4.550 -0.000 0.000 0.339 94 Y C -1.404 174.527 175.900 0.052 0.000 1.066 94 Y CA -1.350 56.741 58.100 -0.014 0.000 1.357 94 Y CB 0.314 38.732 38.460 -0.070 0.000 1.175 94 Y HN 0.447 nan 8.280 nan 0.000 0.525 95 P HA -0.109 nan 4.420 nan 0.000 0.221 95 P C 1.096 178.499 177.300 0.172 0.000 1.150 95 P CA 1.798 64.972 63.100 0.122 0.000 0.800 95 P CB 0.287 32.008 31.700 0.035 0.000 0.787 96 N N -0.762 118.048 118.700 0.183 0.000 2.336 96 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 96 N C 0.583 176.324 175.510 0.386 0.000 1.113 96 N CA 0.158 53.307 53.050 0.165 0.000 0.858 96 N CB -0.414 38.130 38.487 0.095 0.000 0.970 96 N HN 0.073 nan 8.380 nan 0.000 0.471 97 L N 1.628 123.082 121.223 0.385 0.000 2.325 97 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 97 L C 1.061 178.065 176.870 0.223 0.000 1.023 97 L CA -0.970 54.052 54.840 0.303 0.000 0.811 97 L CB 1.883 44.040 42.059 0.164 0.000 1.249 97 L HN 0.325 nan 8.230 nan 0.000 0.431 98 T N -0.869 113.632 114.554 -0.088 0.000 2.680 98 T HA 0.166 4.516 4.350 -0.000 0.000 0.314 98 T C 1.276 175.959 174.700 -0.029 0.000 1.045 98 T CA 0.065 61.974 62.100 -0.318 0.000 1.025 98 T CB 0.970 69.610 68.868 -0.380 0.000 1.000 98 T HN 0.667 nan 8.240 nan 0.000 0.535 99 A N 0.472 123.280 122.820 -0.021 0.000 1.877 99 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 99 A C 2.006 179.618 177.584 0.046 0.000 1.186 99 A CA 1.608 53.661 52.037 0.028 0.000 0.620 99 A CB -1.328 17.670 19.000 -0.003 0.000 0.822 99 A HN 0.886 nan 8.150 nan 0.000 0.443 100 F N 0.967 120.876 119.950 -0.068 0.000 2.065 100 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 100 F C 2.291 178.087 175.800 -0.006 0.000 1.112 100 F CA 2.485 60.457 58.000 -0.046 0.000 1.212 100 F CB -0.281 38.677 39.000 -0.070 0.000 0.975 100 F HN 0.372 nan 8.300 nan 0.000 0.476 101 E N -0.178 120.167 120.200 0.242 0.000 2.110 101 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 101 E C 2.009 178.665 176.600 0.093 0.000 0.988 101 E CA 1.086 57.591 56.400 0.176 0.000 0.804 101 E CB -0.341 29.467 29.700 0.179 0.000 0.745 101 E HN 0.504 nan 8.360 nan 0.000 0.458 102 N N 0.719 119.465 118.700 0.078 0.000 2.120 102 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 102 N C 1.925 177.475 175.510 0.067 0.000 1.024 102 N CA 1.013 54.120 53.050 0.094 0.000 0.852 102 N CB -0.014 38.548 38.487 0.124 0.000 1.003 102 N HN 0.179 nan 8.380 nan 0.000 0.424 103 I N 0.960 121.511 120.570 -0.031 0.000 2.439 103 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 103 I C 2.276 178.319 176.117 -0.123 0.000 1.139 103 I CA 0.518 61.768 61.300 -0.083 0.000 1.438 103 I CB -0.137 37.771 38.000 -0.154 0.000 1.085 103 I HN 0.033 nan 8.210 nan 0.000 0.427 104 A N 0.298 122.986 122.820 -0.219 0.000 2.067 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 104 A C 2.120 179.681 177.584 -0.039 0.000 1.156 104 A CA 0.588 52.497 52.037 -0.213 0.000 0.683 104 A CB -0.778 18.021 19.000 -0.334 0.000 0.808 104 A HN 0.390 nan 8.150 nan 0.000 0.455 105 F N 1.661 121.552 119.950 -0.098 0.000 2.063 105 F HA -0.174 4.353 4.527 0.000 0.000 0.298 105 F C -0.689 175.085 175.800 -0.043 0.000 1.109 105 F CA 2.626 60.583 58.000 -0.072 0.000 1.212 105 F CB -0.998 37.955 39.000 -0.078 0.000 0.973 105 F HN 0.193 nan 8.300 nan 0.000 0.480 106 P HA -0.147 nan 4.420 nan 0.000 0.223 106 P C 1.562 178.831 177.300 -0.052 0.000 1.144 106 P CA 1.426 64.558 63.100 0.054 0.000 0.783 106 P CB -0.176 31.578 31.700 0.091 0.000 0.771 107 L N -1.469 119.707 121.223 -0.078 0.000 2.509 107 L HA -0.003 4.337 4.340 -0.000 0.000 0.222 107 L C 2.294 179.099 176.870 -0.109 0.000 1.123 107 L CA 1.110 55.902 54.840 -0.080 0.000 0.856 107 L CB -1.401 40.618 42.059 -0.068 0.000 0.985 107 L HN 0.101 nan 8.230 nan 0.000 0.456 108 T N -2.572 111.871 114.554 -0.186 0.000 2.721 108 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 108 T C 1.252 175.870 174.700 -0.137 0.000 1.038 108 T CA 2.011 63.993 62.100 -0.197 0.000 1.145 108 T CB -0.962 67.692 68.868 -0.356 0.000 0.858 108 T HN 0.496 nan 8.240 nan 0.000 0.459 109 N N -0.119 118.505 118.700 -0.126 0.000 2.467 109 N HA 0.505 5.245 4.740 -0.000 0.000 0.278 109 N C 0.915 176.391 175.510 -0.057 0.000 1.306 109 N CA -0.319 52.681 53.050 -0.084 0.000 0.905 109 N CB -0.107 nan 38.487 nan 0.000 1.236 109 N HN 0.242 nan 8.380 nan 0.000 0.509 110 M N 0.160 119.729 119.600 -0.052 0.000 2.419 110 M HA 0.235 4.715 4.480 -0.000 0.000 0.252 110 M C 1.443 177.727 176.300 -0.027 0.000 1.143 110 M CA 0.157 55.436 55.300 -0.035 0.000 0.985 110 M CB -0.645 31.935 32.600 -0.034 0.000 1.489 110 M HN 0.673 nan 8.290 nan 0.000 0.484 111 K N -1.173 119.210 120.400 -0.027 0.000 3.096 111 K HA -0.070 4.250 4.320 -0.000 0.000 0.266 111 K C -0.138 176.454 176.600 -0.014 0.000 1.043 111 K CA 1.401 57.676 56.287 -0.019 0.000 0.758 111 K CB -3.132 29.358 32.500 -0.016 0.000 1.260 111 K HN 0.620 nan 8.250 nan 0.000 0.481 112 M N 0.478 120.069 119.600 -0.015 0.000 2.456 112 M HA 0.835 5.315 4.480 -0.000 0.000 0.324 112 M C 0.843 177.142 176.300 -0.002 0.000 1.124 112 M CA -0.076 55.219 55.300 -0.007 0.000 0.959 112 M CB 1.061 nan 32.600 nan 0.000 1.692 112 M HN 1.620 nan 8.290 nan 0.000 0.444 113 S N 1.569 117.272 115.700 0.005 0.000 2.608 113 S HA 0.600 5.070 4.470 -0.000 0.000 0.261 113 S C 1.450 176.063 174.600 0.022 0.000 1.314 113 S CA 0.336 58.542 58.200 0.010 0.000 0.992 113 S CB 0.460 63.666 63.200 0.011 0.000 0.935 113 S HN 1.815 nan 8.310 nan 0.000 0.564 114 K N 0.252 120.668 120.400 0.027 0.000 2.063 114 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 114 K C 2.553 179.189 176.600 0.060 0.000 1.048 114 K CA 2.311 58.625 56.287 0.045 0.000 0.928 114 K CB -2.225 30.296 32.500 0.034 0.000 0.713 114 K HN 0.966 nan 8.250 nan 0.000 0.442 115 E N 1.400 121.625 120.200 0.042 0.000 2.072 115 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 115 E C 2.048 178.679 176.600 0.051 0.000 0.985 115 E CA 1.418 57.846 56.400 0.046 0.000 0.801 115 E CB -0.506 29.212 29.700 0.030 0.000 0.750 115 E HN 0.874 nan 8.360 nan 0.000 0.452 116 E N -0.257 119.966 120.200 0.037 0.000 2.110 116 E HA -0.046 4.303 4.350 -0.000 0.000 0.193 116 E C 2.258 178.879 176.600 0.036 0.000 0.988 116 E CA 1.050 57.468 56.400 0.030 0.000 0.804 116 E CB -0.207 29.503 29.700 0.016 0.000 0.745 116 E HN 0.595 nan 8.360 nan 0.000 0.458 117 I N 0.684 121.282 120.570 0.046 0.000 2.202 117 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 117 I C 2.731 178.902 176.117 0.089 0.000 1.091 117 I CA 1.032 62.358 61.300 0.043 0.000 1.368 117 I CB -0.204 37.829 38.000 0.055 0.000 1.058 117 I HN 0.018 nan 8.210 nan 0.000 0.410 118 R N 1.464 122.077 120.500 0.189 0.000 2.091 118 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 118 R C 2.281 178.694 176.300 0.188 0.000 1.136 118 R CA 1.605 57.887 56.100 0.303 0.000 0.959 118 R CB -0.047 30.390 30.300 0.230 0.000 0.856 118 R HN 0.237 nan 8.270 nan 0.000 0.437 119 K N -0.364 120.103 120.400 0.112 0.000 2.057 119 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 119 K C 2.239 178.875 176.600 0.060 0.000 1.049 119 K CA 1.531 57.866 56.287 0.081 0.000 0.931 119 K CB -0.160 32.371 32.500 0.053 0.000 0.714 119 K HN 0.005 nan 8.250 nan 0.000 0.440 120 R N 1.288 121.809 120.500 0.034 0.000 2.066 120 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 120 R C 1.950 178.244 176.300 -0.010 0.000 1.131 120 R CA 1.298 57.402 56.100 0.006 0.000 0.955 120 R CB -0.745 29.547 30.300 -0.012 0.000 0.851 120 R HN -0.034 nan 8.270 nan 0.000 0.432 121 V N 1.226 121.112 119.914 -0.045 0.000 2.295 121 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 121 V C 2.114 178.221 176.094 0.022 0.000 1.049 121 V CA 2.270 64.501 62.300 -0.116 0.000 1.024 121 V CB -0.501 31.063 31.823 -0.432 0.000 0.648 121 V HN 0.431 nan 8.190 nan 0.000 0.447 122 E N -0.313 119.968 120.200 0.135 0.000 2.110 122 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 122 E C 2.244 178.943 176.600 0.166 0.000 0.988 122 E CA 1.343 57.900 56.400 0.260 0.000 0.804 122 E CB -0.119 29.775 29.700 0.324 0.000 0.745 122 E HN 0.677 nan 8.360 nan 0.000 0.458 123 E N 0.236 120.484 120.200 0.080 0.000 2.038 123 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 123 E C 2.369 178.985 176.600 0.027 0.000 1.000 123 E CA 1.764 58.184 56.400 0.033 0.000 0.803 123 E CB -0.040 29.671 29.700 0.018 0.000 0.750 123 E HN 0.234 nan 8.360 nan 0.000 0.448 124 V N -1.472 118.454 119.914 0.020 0.000 2.667 124 V HA -0.010 4.110 4.120 -0.000 0.000 0.252 124 V C 2.134 178.243 176.094 0.024 0.000 1.065 124 V CA 1.393 63.698 62.300 0.008 0.000 1.083 124 V CB -0.503 31.312 31.823 -0.013 0.000 0.692 124 V HN 0.214 nan 8.190 nan 0.000 0.468 125 A N 0.755 123.609 122.820 0.056 0.000 1.933 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 125 A C 2.320 179.975 177.584 0.118 0.000 1.175 125 A CA 2.107 54.199 52.037 0.092 0.000 0.628 125 A CB -0.542 18.544 19.000 0.144 0.000 0.814 125 A HN 0.600 nan 8.150 nan 0.000 0.444 126 K N -0.447 120.014 120.400 0.100 0.000 2.057 126 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 126 K C 1.774 178.387 176.600 0.022 0.000 1.049 126 K CA 1.503 57.811 56.287 0.035 0.000 0.931 126 K CB -0.363 32.103 32.500 -0.056 0.000 0.714 126 K HN 0.523 nan 8.250 nan 0.000 0.440 127 I N 0.995 121.574 120.570 0.015 0.000 2.208 127 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 127 I C 1.602 177.726 176.117 0.012 0.000 1.097 127 I CA 0.926 62.229 61.300 0.006 0.000 1.363 127 I CB -0.106 37.894 38.000 -0.000 0.000 1.051 127 I HN 0.147 nan 8.210 nan 0.000 0.413 128 L N -0.003 121.232 121.223 0.021 0.000 2.612 128 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 128 L C 0.385 177.283 176.870 0.047 0.000 1.140 128 L CA 0.730 55.583 54.840 0.021 0.000 0.896 128 L CB -1.527 40.536 42.059 0.006 0.000 1.065 128 L HN 0.334 nan 8.230 nan 0.000 0.447 129 D N 1.068 121.509 120.400 0.068 0.000 2.708 129 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 129 D C 0.798 177.219 176.300 0.202 0.000 1.146 129 D CA 0.757 54.826 54.000 0.114 0.000 0.662 129 D CB -0.950 39.895 40.800 0.075 0.000 1.059 129 D HN 0.615 nan 8.370 nan 0.000 0.428 130 I N -3.730 116.936 120.570 0.161 0.000 3.813 130 I HA 0.215 4.385 4.170 -0.000 0.000 0.323 130 I C 1.538 177.685 176.117 0.050 0.000 1.536 130 I CA -0.874 60.453 61.300 0.046 0.000 1.083 130 I CB 0.210 38.187 38.000 -0.039 0.000 1.265 130 I HN 0.018 nan 8.210 nan 0.000 0.507 131 H N 3.429 122.569 119.070 0.117 0.000 2.421 131 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 131 H C 1.807 177.185 175.328 0.083 0.000 1.087 131 H CA 2.243 58.345 56.048 0.091 0.000 1.330 131 H CB 0.044 29.863 29.762 0.096 0.000 1.388 131 H HN 0.694 nan 8.280 nan 0.000 0.526 132 H N 0.210 119.288 119.070 0.013 0.000 2.555 132 H HA 0.030 4.586 4.556 -0.000 0.000 0.269 132 H C 1.363 176.577 175.328 -0.190 0.000 0.988 132 H CA 1.019 57.035 56.048 -0.054 0.000 1.178 132 H CB -0.665 29.098 29.762 0.002 0.000 1.373 132 H HN 0.310 nan 8.280 nan 0.000 0.588 133 V N -1.900 117.649 119.914 -0.608 0.000 2.988 133 V HA 0.236 4.356 4.120 -0.000 0.000 0.356 133 V C 1.660 177.502 176.094 -0.421 0.000 1.380 133 V CA -0.358 61.449 62.300 -0.821 0.000 1.184 133 V CB -0.450 30.770 31.823 -1.004 0.000 1.204 133 V HN 0.125 nan 8.190 nan 0.000 0.530 134 L N 1.990 123.072 121.223 -0.236 0.000 2.191 134 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 134 L C 2.425 179.271 176.870 -0.040 0.000 1.103 134 L CA 1.893 56.682 54.840 -0.085 0.000 0.769 134 L CB -0.253 41.782 42.059 -0.040 0.000 0.908 134 L HN 0.725 nan 8.230 nan 0.000 0.438 135 N N -2.239 116.437 118.700 -0.041 0.000 2.398 135 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 135 N C 0.249 175.744 175.510 -0.025 0.000 1.122 135 N CA 0.107 53.132 53.050 -0.043 0.000 0.866 135 N CB -0.329 38.144 38.487 -0.023 0.000 0.970 135 N HN 0.235 nan 8.380 nan 0.000 0.462 136 H N 0.100 119.057 119.070 -0.189 0.000 2.562 136 H HA 0.354 4.910 4.556 0.000 0.000 0.352 136 H C -0.332 174.867 175.328 -0.215 0.000 1.125 136 H CA -0.905 55.057 56.048 -0.144 0.000 1.379 136 H CB 0.284 30.014 29.762 -0.054 0.000 1.464 136 H HN -0.050 nan 8.280 nan 0.000 0.563 137 F N 2.351 122.368 119.950 0.112 0.000 2.371 137 F HA 0.186 4.713 4.527 0.000 0.000 0.329 137 F C -1.031 174.827 175.800 0.098 0.000 1.107 137 F CA -2.043 56.010 58.000 0.089 0.000 1.137 137 F CB 0.505 39.534 39.000 0.049 0.000 1.214 137 F HN 0.502 nan 8.300 nan 0.000 0.536 138 P HA -0.216 nan 4.420 nan 0.000 0.217 138 P C 1.214 178.610 177.300 0.159 0.000 1.148 138 P CA 1.826 65.042 63.100 0.193 0.000 0.828 138 P CB -0.072 31.732 31.700 0.174 0.000 0.783 139 R N 0.324 120.915 120.500 0.152 0.000 2.237 139 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 139 R C 1.304 177.663 176.300 0.099 0.000 1.080 139 R CA 1.236 57.394 56.100 0.095 0.000 0.995 139 R CB -0.905 29.427 30.300 0.054 0.000 0.875 139 R HN 0.236 nan 8.270 nan 0.000 0.462 140 E N 0.906 121.189 120.200 0.138 0.000 2.479 140 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 140 E C -0.082 176.618 176.600 0.167 0.000 1.049 140 E CA -0.116 56.355 56.400 0.118 0.000 0.870 140 E CB 0.275 30.015 29.700 0.067 0.000 0.944 140 E HN 0.304 nan 8.360 nan 0.000 0.492 141 L N 0.860 122.175 121.223 0.154 0.000 2.334 141 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 141 L C 0.697 177.630 176.870 0.104 0.000 1.018 141 L CA -0.930 53.990 54.840 0.133 0.000 0.811 141 L CB 1.547 43.674 42.059 0.114 0.000 1.271 141 L HN -0.023 nan 8.230 nan 0.000 0.443 142 S N 0.097 115.850 115.700 0.088 0.000 2.608 142 S HA 0.184 4.654 4.470 -0.000 0.000 0.261 142 S C 1.171 175.826 174.600 0.092 0.000 1.314 142 S CA -0.123 58.126 58.200 0.081 0.000 0.992 142 S CB 1.221 64.464 63.200 0.071 0.000 0.935 142 S HN 0.787 nan 8.310 nan 0.000 0.564 143 G N 0.528 109.384 108.800 0.093 0.000 2.418 143 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 143 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 143 G C 1.368 176.342 174.900 0.123 0.000 1.158 143 G CA 0.586 45.758 45.100 0.119 0.000 0.771 143 G HN 1.010 nan 8.290 nan 0.000 0.545 144 G N 0.094 108.948 108.800 0.090 0.000 2.422 144 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 144 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 144 G C 1.802 176.739 174.900 0.062 0.000 1.146 144 G CA 1.033 46.177 45.100 0.074 0.000 0.769 144 G HN 0.513 nan 8.290 nan 0.000 0.547 145 Q N -0.299 119.538 119.800 0.062 0.000 2.119 145 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 145 Q C 2.755 178.787 176.000 0.054 0.000 0.972 145 Q CA 1.150 56.977 55.803 0.040 0.000 0.847 145 Q CB -0.124 28.627 28.738 0.023 0.000 0.903 145 Q HN 0.589 nan 8.270 nan 0.000 0.433 146 Q N 0.000 119.865 119.800 0.107 0.000 2.050 146 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 146 Q C 2.504 178.561 176.000 0.095 0.000 0.980 146 Q CA 1.828 57.734 55.803 0.173 0.000 0.840 146 Q CB -0.332 28.578 28.738 0.286 0.000 0.898 146 Q HN 0.502 nan 8.270 nan 0.000 0.424 147 Q N 1.388 121.216 119.800 0.048 0.000 2.124 147 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 147 Q C 1.837 177.740 176.000 -0.162 0.000 0.977 147 Q CA 1.814 57.526 55.803 -0.151 0.000 0.850 147 Q CB -0.620 28.098 28.738 -0.035 0.000 0.901 147 Q HN 0.377 nan 8.270 nan 0.000 0.429 148 R N -0.536 119.928 120.500 -0.059 0.000 2.075 148 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 148 R C 2.445 178.708 176.300 -0.062 0.000 1.126 148 R CA 1.312 57.382 56.100 -0.050 0.000 0.963 148 R CB -0.444 29.850 30.300 -0.010 0.000 0.858 148 R HN 0.420 nan 8.270 nan 0.000 0.435 149 V N 1.003 120.892 119.914 -0.041 0.000 2.343 149 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 149 V C 2.411 178.470 176.094 -0.059 0.000 1.051 149 V CA 1.974 64.258 62.300 -0.026 0.000 1.036 149 V CB -0.689 31.149 31.823 0.026 0.000 0.654 149 V HN 0.418 nan 8.190 nan 0.000 0.451 150 A N -0.488 122.245 122.820 -0.145 0.000 1.933 150 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 150 A C 2.133 179.583 177.584 -0.223 0.000 1.175 150 A CA 1.715 53.602 52.037 -0.249 0.000 0.628 150 A CB -0.499 18.057 19.000 -0.740 0.000 0.814 150 A HN 0.403 nan 8.150 nan 0.000 0.444 151 L N -0.469 120.625 121.223 -0.216 0.000 2.027 151 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 151 L C 2.951 179.763 176.870 -0.096 0.000 1.074 151 L CA 1.859 56.603 54.840 -0.159 0.000 0.745 151 L CB -1.232 40.750 42.059 -0.129 0.000 0.898 151 L HN 0.394 nan 8.230 nan 0.000 0.433 152 A N -0.681 122.095 122.820 -0.073 0.000 1.908 152 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 152 A C 2.526 180.082 177.584 -0.046 0.000 1.181 152 A CA 2.000 54.007 52.037 -0.049 0.000 0.627 152 A CB -0.633 18.344 19.000 -0.038 0.000 0.818 152 A HN 0.419 nan 8.150 nan 0.000 0.445 153 R N -0.407 120.069 120.500 -0.041 0.000 2.091 153 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 153 R C 2.144 178.438 176.300 -0.010 0.000 1.136 153 R CA 1.507 57.600 56.100 -0.012 0.000 0.959 153 R CB -0.378 29.936 30.300 0.022 0.000 0.856 153 R HN 0.445 nan 8.270 nan 0.000 0.437 154 A N 0.268 123.064 122.820 -0.040 0.000 2.119 154 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 154 A C 1.813 179.376 177.584 -0.035 0.000 1.153 154 A CA 0.702 52.714 52.037 -0.042 0.000 0.692 154 A CB -0.007 18.940 19.000 -0.089 0.000 0.799 154 A HN 0.350 nan 8.150 nan 0.000 0.458 155 L N -1.232 119.969 121.223 -0.037 0.000 2.640 155 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 155 L C 1.949 178.806 176.870 -0.022 0.000 1.123 155 L CA -0.061 54.761 54.840 -0.030 0.000 0.900 155 L CB 0.408 42.447 42.059 -0.033 0.000 1.146 155 L HN 0.209 nan 8.230 nan 0.000 0.484 156 V N 0.465 120.366 119.914 -0.023 0.000 2.626 156 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 156 V C 1.864 177.947 176.094 -0.019 0.000 1.067 156 V CA 1.692 63.976 62.300 -0.027 0.000 1.081 156 V CB -0.195 31.604 31.823 -0.040 0.000 0.686 156 V HN 0.420 nan 8.190 nan 0.000 0.468 157 K N 0.005 120.399 120.400 -0.010 0.000 2.469 157 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 157 K C 0.341 176.940 176.600 -0.002 0.000 1.028 157 K CA 0.454 56.738 56.287 -0.005 0.000 1.170 157 K CB -0.026 32.475 32.500 0.002 0.000 0.874 157 K HN 0.419 nan 8.250 nan 0.000 0.507 158 D N 1.656 122.053 120.400 -0.005 0.000 2.746 158 D HA -0.093 4.546 4.640 -0.000 0.000 0.241 158 D C -2.423 173.878 176.300 0.003 0.000 1.140 158 D CA 0.097 54.095 54.000 -0.003 0.000 0.707 158 D CB -0.135 40.664 40.800 -0.001 0.000 1.034 158 D HN 0.202 nan 8.370 nan 0.000 0.423 159 P HA 0.222 nan 4.420 nan 0.000 0.276 159 P C 0.359 177.663 177.300 0.008 0.000 1.252 159 P CA -0.439 62.668 63.100 0.011 0.000 0.802 159 P CB 1.122 32.826 31.700 0.007 0.000 1.035 160 S N -0.565 115.146 115.700 0.018 0.000 2.503 160 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 160 S C 0.530 175.117 174.600 -0.022 0.000 0.999 160 S CA 0.166 58.367 58.200 0.003 0.000 0.914 160 S CB -0.324 62.887 63.200 0.018 0.000 0.782 160 S HN 0.399 nan 8.310 nan 0.000 0.520 161 L N 1.375 122.589 121.223 -0.015 0.000 2.436 161 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 161 L C -1.618 175.232 176.870 -0.034 0.000 0.974 161 L CA -0.857 53.958 54.840 -0.042 0.000 0.826 161 L CB 1.829 43.850 42.059 -0.064 0.000 1.291 161 L HN 0.028 nan 8.230 nan 0.000 0.406 162 L N 5.599 126.793 121.223 -0.049 0.000 2.333 162 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 162 L C -1.659 175.159 176.870 -0.086 0.000 1.004 162 L CA -0.239 54.560 54.840 -0.068 0.000 0.820 162 L CB 1.551 43.572 42.059 -0.063 0.000 1.247 162 L HN 0.607 nan 8.230 nan 0.000 0.416 163 L N 6.517 127.658 121.223 -0.138 0.000 2.305 163 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 163 L C -0.933 175.772 176.870 -0.274 0.000 1.013 163 L CA -0.541 54.192 54.840 -0.179 0.000 0.819 163 L CB 1.441 43.368 42.059 -0.219 0.000 1.227 163 L HN 0.501 nan 8.230 nan 0.000 0.417 164 L N 3.113 124.211 121.223 -0.208 0.000 2.316 164 L HA 0.408 4.748 4.340 -0.000 0.000 0.280 164 L C -0.765 175.995 176.870 -0.183 0.000 1.006 164 L CA -0.437 54.255 54.840 -0.247 0.000 0.836 164 L CB 1.891 43.800 42.059 -0.250 0.000 1.221 164 L HN 0.493 nan 8.230 nan 0.000 0.418 165 D N 5.130 125.433 120.400 -0.162 0.000 2.443 165 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 165 D C 0.015 176.312 176.300 -0.005 0.000 1.097 165 D CA -0.050 53.954 54.000 0.007 0.000 0.865 165 D CB 0.581 41.528 40.800 0.245 0.000 1.034 165 D HN 0.507 nan 8.370 nan 0.000 0.511 166 E N 2.749 122.904 120.200 -0.075 0.000 2.273 166 E HA -0.184 4.166 4.350 -0.000 0.000 0.177 166 E C -1.766 174.747 176.600 -0.145 0.000 1.511 166 E CA -0.067 56.264 56.400 -0.115 0.000 0.675 166 E CB -0.485 29.189 29.700 -0.044 0.000 1.094 166 E HN 0.476 nan 8.360 nan 0.000 0.348 167 P HA -0.089 nan 4.420 nan 0.000 0.219 167 P C 0.724 177.800 177.300 -0.373 0.000 1.154 167 P CA 1.060 63.852 63.100 -0.514 0.000 0.826 167 P CB 0.080 31.143 31.700 -1.061 0.000 0.795 168 F N -1.079 118.893 119.950 0.037 0.000 2.660 168 F HA 0.398 4.925 4.527 -0.000 0.000 0.297 168 F C 2.381 178.212 175.800 0.052 0.000 1.132 168 F CA 0.149 58.174 58.000 0.042 0.000 1.372 168 F CB -0.892 38.115 39.000 0.012 0.000 1.003 168 F HN -0.102 nan 8.300 nan 0.000 0.524 169 S N 0.803 116.589 115.700 0.144 0.000 2.414 169 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 169 S C 1.688 176.367 174.600 0.131 0.000 1.022 169 S CA 1.124 59.399 58.200 0.124 0.000 0.958 169 S CB -0.967 nan 63.200 nan 0.000 0.797 169 S HN 0.423 nan 8.310 nan 0.000 0.493 170 N N 0.296 119.086 118.700 0.149 0.000 2.375 170 N HA 0.577 5.317 4.740 -0.000 0.000 0.220 170 N C 0.071 175.663 175.510 0.137 0.000 1.170 170 N CA 0.558 53.682 53.050 0.123 0.000 0.833 170 N CB -0.880 nan 38.487 nan 0.000 1.069 170 N HN 0.834 nan 8.380 nan 0.000 0.479 171 L N -2.618 118.692 121.223 0.145 0.000 2.333 171 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 171 L C 1.145 178.069 176.870 0.090 0.000 1.010 171 L CA -0.026 54.891 54.840 0.128 0.000 0.818 171 L CB 0.258 nan 42.059 nan 0.000 1.306 171 L HN 0.401 nan 8.230 nan 0.000 0.430 172 D N -0.293 120.147 120.400 0.066 0.000 2.121 172 D HA 0.433 5.073 4.640 -0.000 0.000 0.209 172 D C 1.450 177.771 176.300 0.035 0.000 0.981 172 D CA 2.948 56.975 54.000 0.045 0.000 0.875 172 D CB 0.243 nan 40.800 nan 0.000 1.016 172 D HN 2.228 nan 8.370 nan 0.000 0.452 173 A N -3.383 119.451 122.820 0.023 0.000 1.475 173 A HA 0.439 4.759 4.320 -0.000 0.000 0.201 173 A C 2.173 179.750 177.584 -0.011 0.000 1.981 173 A CA 1.644 53.684 52.037 0.004 0.000 1.612 173 A CB -0.617 18.381 19.000 -0.002 0.000 1.532 173 A HN 0.841 nan 8.150 nan 0.000 0.294 174 R N 0.293 120.790 120.500 -0.006 0.000 2.092 174 R HA 0.199 4.539 4.340 -0.000 0.000 0.231 174 R C 2.035 178.327 176.300 -0.012 0.000 1.119 174 R CA 1.968 58.060 56.100 -0.013 0.000 0.970 174 R CB -1.307 28.990 30.300 -0.005 0.000 0.864 174 R HN 0.606 nan 8.270 nan 0.000 0.440 175 M N -0.154 119.450 119.600 0.006 0.000 2.175 175 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 175 M C 2.591 178.886 176.300 -0.007 0.000 1.063 175 M CA 1.610 56.920 55.300 0.017 0.000 1.119 175 M CB -0.191 32.439 32.600 0.050 0.000 1.377 175 M HN 0.345 nan 8.290 nan 0.000 0.415 176 R N 0.567 121.054 120.500 -0.020 0.000 2.083 176 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 176 R C 2.178 178.351 176.300 -0.212 0.000 1.137 176 R CA 2.022 58.064 56.100 -0.096 0.000 0.951 176 R CB -1.213 29.051 30.300 -0.060 0.000 0.851 176 R HN 0.587 nan 8.270 nan 0.000 0.434 177 D N 0.222 120.539 120.400 -0.138 0.000 2.123 177 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 177 D C 2.131 178.348 176.300 -0.138 0.000 0.992 177 D CA 1.863 55.779 54.000 -0.141 0.000 0.833 177 D CB -0.716 40.031 40.800 -0.088 0.000 0.954 177 D HN 0.489 nan 8.370 nan 0.000 0.455 178 S N 0.082 115.726 115.700 -0.093 0.000 2.368 178 S HA 0.289 4.759 4.470 -0.000 0.000 0.224 178 S C 2.543 177.099 174.600 -0.075 0.000 1.029 178 S CA 2.224 60.386 58.200 -0.063 0.000 0.988 178 S CB -0.461 62.724 63.200 -0.025 0.000 0.838 178 S HN 0.949 nan 8.310 nan 0.000 0.462 179 A N 1.222 123.986 122.820 -0.093 0.000 1.930 179 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 179 A C 2.308 179.780 177.584 -0.186 0.000 1.175 179 A CA 1.440 53.451 52.037 -0.043 0.000 0.627 179 A CB -0.347 18.720 19.000 0.112 0.000 0.815 179 A HN 0.560 nan 8.150 nan 0.000 0.443 180 R N -0.530 119.662 120.500 -0.513 0.000 2.075 180 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 180 R C 2.486 178.680 176.300 -0.177 0.000 1.126 180 R CA 1.180 56.971 56.100 -0.515 0.000 0.963 180 R CB -0.446 29.540 30.300 -0.523 0.000 0.858 180 R HN 0.503 nan 8.270 nan 0.000 0.435 181 A N 1.232 123.972 122.820 -0.135 0.000 1.902 181 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 181 A C 2.070 179.633 177.584 -0.034 0.000 1.181 181 A CA 1.052 53.048 52.037 -0.069 0.000 0.623 181 A CB -0.463 18.502 19.000 -0.059 0.000 0.818 181 A HN 0.228 nan 8.150 nan 0.000 0.443 182 L N -0.006 121.204 121.223 -0.023 0.000 2.046 182 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 182 L C 2.397 179.277 176.870 0.018 0.000 1.077 182 L CA 1.908 56.750 54.840 0.003 0.000 0.747 182 L CB -0.600 41.468 42.059 0.015 0.000 0.896 182 L HN 0.156 nan 8.230 nan 0.000 0.432 183 V N -0.243 119.702 119.914 0.052 0.000 2.332 183 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 183 V C 2.638 178.752 176.094 0.034 0.000 1.055 183 V CA 2.098 64.441 62.300 0.071 0.000 1.038 183 V CB -0.659 31.273 31.823 0.183 0.000 0.651 183 V HN 0.468 nan 8.190 nan 0.000 0.450 184 K N -0.165 120.248 120.400 0.020 0.000 2.025 184 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 184 K C 2.248 178.848 176.600 -0.000 0.000 1.049 184 K CA 1.701 57.992 56.287 0.006 0.000 0.933 184 K CB -0.214 32.282 32.500 -0.006 0.000 0.714 184 K HN 0.689 nan 8.250 nan 0.000 0.438 185 E N 0.935 121.132 120.200 -0.004 0.000 2.077 185 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 185 E C 1.832 178.429 176.600 -0.005 0.000 0.989 185 E CA 1.264 57.660 56.400 -0.006 0.000 0.800 185 E CB 0.023 29.719 29.700 -0.008 0.000 0.746 185 E HN -0.008 nan 8.360 nan 0.000 0.452 186 V N 1.450 121.362 119.914 -0.003 0.000 2.719 186 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 186 V C 2.552 178.641 176.094 -0.008 0.000 1.065 186 V CA 1.580 63.875 62.300 -0.007 0.000 1.086 186 V CB -0.103 31.713 31.823 -0.011 0.000 0.700 186 V HN 0.386 nan 8.190 nan 0.000 0.467 187 Q N 0.136 119.933 119.800 -0.005 0.000 2.124 187 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 187 Q C 2.330 178.326 176.000 -0.006 0.000 0.977 187 Q CA 2.225 58.025 55.803 -0.005 0.000 0.850 187 Q CB -0.152 28.587 28.738 0.001 0.000 0.901 187 Q HN 0.619 nan 8.270 nan 0.000 0.429 188 S N 0.518 116.215 115.700 -0.005 0.000 2.368 188 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 188 S C 1.853 176.449 174.600 -0.007 0.000 1.029 188 S CA 1.302 59.499 58.200 -0.006 0.000 0.988 188 S CB -0.228 62.969 63.200 -0.006 0.000 0.838 188 S HN 0.318 nan 8.310 nan 0.000 0.462 189 R N 1.208 121.703 120.500 -0.008 0.000 2.152 189 R HA 0.085 4.425 4.340 -0.000 0.000 0.232 189 R C 1.536 177.831 176.300 -0.009 0.000 1.117 189 R CA 1.354 57.449 56.100 -0.008 0.000 0.981 189 R CB -0.335 29.959 30.300 -0.009 0.000 0.870 189 R HN 0.409 nan 8.270 nan 0.000 0.451 190 L N -2.415 118.803 121.223 -0.009 0.000 2.642 190 L HA 0.378 4.718 4.340 -0.000 0.000 0.233 190 L C 1.121 177.985 176.870 -0.010 0.000 1.077 190 L CA 0.296 55.130 54.840 -0.010 0.000 0.879 190 L CB 0.406 42.458 42.059 -0.012 0.000 1.151 190 L HN 0.455 nan 8.230 nan 0.000 0.495 191 G N 1.482 110.276 108.800 -0.010 0.000 2.143 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 191 G C 0.364 175.256 174.900 -0.013 0.000 0.991 191 G CA 0.243 45.337 45.100 -0.010 0.000 0.689 191 G HN 0.225 nan 8.290 nan 0.000 0.522 192 V N -1.617 118.288 119.914 -0.015 0.000 2.924 192 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 192 V C 0.980 177.060 176.094 -0.024 0.000 1.073 192 V CA 0.166 62.453 62.300 -0.021 0.000 1.098 192 V CB 0.907 32.716 31.823 -0.023 0.000 1.000 192 V HN 0.350 nan 8.190 nan 0.000 0.484 193 T N 5.197 119.728 114.554 -0.039 0.000 2.916 193 T HA 0.451 4.801 4.350 -0.000 0.000 0.303 193 T C -0.371 174.311 174.700 -0.031 0.000 1.025 193 T CA 0.257 62.331 62.100 -0.043 0.000 1.142 193 T CB 0.636 69.450 68.868 -0.091 0.000 0.947 193 T HN 0.806 nan 8.240 nan 0.000 0.544 194 L N 4.703 125.926 121.223 0.000 0.000 2.381 194 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 194 L C -1.640 175.265 176.870 0.059 0.000 0.988 194 L CA -0.854 53.993 54.840 0.012 0.000 0.824 194 L CB 1.547 43.614 42.059 0.015 0.000 1.263 194 L HN 0.431 nan 8.230 nan 0.000 0.410 195 L N 6.395 127.647 121.223 0.049 0.000 2.325 195 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 195 L C -1.107 175.801 176.870 0.063 0.000 1.004 195 L CA -0.369 54.542 54.840 0.118 0.000 0.823 195 L CB 1.787 43.925 42.059 0.132 0.000 1.236 195 L HN 0.433 nan 8.230 nan 0.000 0.415 196 V N 5.111 125.065 119.914 0.068 0.000 2.604 196 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 196 V C -0.346 175.765 176.094 0.028 0.000 1.043 196 V CA -0.934 61.373 62.300 0.013 0.000 0.888 196 V CB 2.039 33.864 31.823 0.002 0.000 0.995 196 V HN 0.524 nan 8.190 nan 0.000 0.429 197 V N 1.028 120.951 119.914 0.015 0.000 2.667 197 V HA 1.011 5.131 4.120 -0.000 0.000 0.308 197 V C -0.175 175.907 176.094 -0.019 0.000 1.048 197 V CA -0.387 61.932 62.300 0.032 0.000 0.928 197 V CB 1.535 33.416 31.823 0.095 0.000 1.004 197 V HN 1.021 nan 8.190 nan 0.000 0.444 198 S N 0.383 116.070 115.700 -0.022 0.000 2.578 198 S HA 0.401 4.871 4.470 -0.000 0.000 0.272 198 S C -0.194 174.380 174.600 -0.043 0.000 1.145 198 S CA -0.116 58.025 58.200 -0.098 0.000 0.835 198 S CB 1.448 64.600 63.200 -0.081 0.000 1.104 198 S HN 1.254 nan 8.310 nan 0.000 0.458 199 H N 0.941 120.046 119.070 0.059 0.000 2.520 199 H HA 0.347 4.903 4.556 -0.000 0.000 0.284 199 H C -0.535 174.831 175.328 0.063 0.000 1.037 199 H CA -0.267 55.813 56.048 0.053 0.000 1.168 199 H CB 0.091 29.882 29.762 0.048 0.000 1.497 199 H HN 0.403 nan 8.280 nan 0.000 0.547 200 D N 2.529 122.953 120.400 0.040 0.000 2.425 200 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 200 D C -1.492 174.869 176.300 0.101 0.000 1.080 200 D CA -2.625 51.440 54.000 0.109 0.000 0.836 200 D CB 2.224 43.064 40.800 0.067 0.000 1.125 200 D HN -0.026 nan 8.370 nan 0.000 0.525 201 P HA -0.114 nan 4.420 nan 0.000 0.220 201 P C 1.072 178.491 177.300 0.199 0.000 1.148 201 P CA 0.626 63.825 63.100 0.166 0.000 0.803 201 P CB 0.251 32.083 31.700 0.219 0.000 0.782 202 A N 0.894 123.803 122.820 0.149 0.000 1.940 202 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 202 A C 1.984 179.625 177.584 0.095 0.000 1.176 202 A CA 1.944 54.050 52.037 0.115 0.000 0.631 202 A CB -1.220 17.812 19.000 0.055 0.000 0.814 202 A HN 0.092 nan 8.150 nan 0.000 0.446 203 D N -0.329 120.127 120.400 0.093 0.000 2.178 203 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 203 D C 1.626 177.968 176.300 0.071 0.000 0.974 203 D CA 0.975 55.034 54.000 0.098 0.000 0.841 203 D CB -0.224 40.714 40.800 0.230 0.000 0.953 203 D HN 0.407 nan 8.370 nan 0.000 0.478 204 I N -0.137 120.461 120.570 0.047 0.000 2.333 204 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 204 I C 2.023 178.067 176.117 -0.122 0.000 1.106 204 I CA 0.707 61.967 61.300 -0.067 0.000 1.411 204 I CB -0.442 37.475 38.000 -0.139 0.000 1.082 204 I HN -0.114 nan 8.210 nan 0.000 0.420 205 F N 0.349 120.273 119.950 -0.043 0.000 2.325 205 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 205 F C 2.419 178.182 175.800 -0.061 0.000 1.090 205 F CA 1.115 59.077 58.000 -0.062 0.000 1.392 205 F CB -0.480 38.472 39.000 -0.081 0.000 1.053 205 F HN 0.007 nan 8.300 nan 0.000 0.521 206 A N -0.113 122.769 122.820 0.104 0.000 1.872 206 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 206 A C 2.102 179.685 177.584 -0.002 0.000 1.187 206 A CA 1.588 53.640 52.037 0.024 0.000 0.614 206 A CB -0.576 18.404 19.000 -0.033 0.000 0.826 206 A HN 0.371 nan 8.150 nan 0.000 0.442 207 I N -1.340 119.229 120.570 -0.002 0.000 3.300 207 I HA 0.180 4.349 4.170 -0.000 0.000 0.279 207 I C 1.324 177.427 176.117 -0.023 0.000 1.172 207 I CA 0.330 61.630 61.300 0.001 0.000 1.431 207 I CB -0.029 38.000 38.000 0.049 0.000 1.240 207 I HN 0.228 nan 8.210 nan 0.000 0.453 208 A N 1.090 123.870 122.820 -0.067 0.000 2.388 208 A HA 0.099 4.419 4.320 -0.000 0.000 0.257 208 A C 0.296 177.808 177.584 -0.119 0.000 1.095 208 A CA -0.073 51.895 52.037 -0.114 0.000 0.791 208 A CB 0.205 19.078 19.000 -0.211 0.000 1.029 208 A HN 0.208 nan 8.150 nan 0.000 0.489 209 D N 0.508 120.858 120.400 -0.083 0.000 2.301 209 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 209 D C 0.542 176.792 176.300 -0.084 0.000 0.979 209 D CA 1.008 54.971 54.000 -0.061 0.000 0.874 209 D CB 0.314 41.108 40.800 -0.010 0.000 0.968 209 D HN 0.532 nan 8.370 nan 0.000 0.510 210 R N -0.141 120.282 120.500 -0.129 0.000 2.740 210 R HA 0.592 4.932 4.340 -0.000 0.000 0.273 210 R C -1.560 174.384 176.300 -0.594 0.000 0.998 210 R CA -0.695 55.288 56.100 -0.195 0.000 0.900 210 R CB 3.378 33.716 30.300 0.063 0.000 1.223 210 R HN -0.143 nan 8.270 nan 0.000 0.466 211 V N 0.625 120.199 119.914 -0.568 0.000 2.925 211 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 211 V C -0.998 174.818 176.094 -0.462 0.000 1.104 211 V CA -0.374 61.508 62.300 -0.696 0.000 0.954 211 V CB 2.158 33.734 31.823 -0.412 0.000 1.022 211 V HN 0.860 nan 8.190 nan 0.000 0.427 212 G N 4.063 112.619 108.800 -0.408 0.000 2.461 212 G HA2 0.619 4.579 3.960 -0.000 0.000 0.323 212 G HA3 0.619 4.579 3.960 -0.000 0.000 0.323 212 G C -1.363 173.483 174.900 -0.090 0.000 1.229 212 G CA -0.534 44.520 45.100 -0.078 0.000 0.941 212 G HN 0.901 nan 8.290 nan 0.000 0.477 213 V N 2.871 122.752 119.914 -0.055 0.000 2.370 213 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 213 V C -0.451 175.620 176.094 -0.038 0.000 1.023 213 V CA -0.775 61.499 62.300 -0.044 0.000 0.857 213 V CB 1.296 33.101 31.823 -0.031 0.000 0.985 213 V HN 0.584 nan 8.190 nan 0.000 0.443 214 L N 6.487 127.688 121.223 -0.037 0.000 2.296 214 L HA 0.711 5.051 4.340 -0.000 0.000 0.286 214 L C -0.501 176.364 176.870 -0.008 0.000 1.023 214 L CA 0.040 54.860 54.840 -0.033 0.000 0.812 214 L CB 1.788 43.818 42.059 -0.048 0.000 1.223 214 L HN 0.465 nan 8.230 nan 0.000 0.421 215 V N 5.660 125.571 119.914 -0.006 0.000 2.482 215 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 215 V C -0.218 175.880 176.094 0.007 0.000 1.026 215 V CA -1.049 61.251 62.300 0.000 0.000 0.856 215 V CB 1.495 33.312 31.823 -0.011 0.000 1.001 215 V HN 0.635 nan 8.190 nan 0.000 0.424 216 K N 3.788 124.198 120.400 0.017 0.000 3.156 216 K HA -0.236 4.084 4.320 -0.000 0.000 0.266 216 K C 1.186 177.804 176.600 0.029 0.000 0.966 216 K CA 1.069 57.371 56.287 0.024 0.000 0.719 216 K CB -1.560 30.950 32.500 0.016 0.000 1.333 216 K HN 1.805 nan 8.250 nan 0.000 0.468 217 G N -1.001 107.821 108.800 0.036 0.000 2.205 217 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 217 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 217 G C 0.007 174.922 174.900 0.024 0.000 0.980 217 G CA 0.858 45.983 45.100 0.042 0.000 0.632 217 G HN 0.399 nan 8.290 nan 0.000 0.533 218 K N -0.220 120.187 120.400 0.011 0.000 2.159 218 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 218 K C -0.418 176.175 176.600 -0.011 0.000 0.975 218 K CA -1.042 55.246 56.287 0.003 0.000 0.865 218 K CB 2.103 34.605 32.500 0.003 0.000 1.087 218 K HN 0.073 nan 8.250 nan 0.000 0.446 219 L N 5.267 126.480 121.223 -0.016 0.000 2.334 219 L HA 0.050 4.390 4.340 -0.000 0.000 0.286 219 L C 0.683 177.548 176.870 -0.009 0.000 1.108 219 L CA 0.143 54.967 54.840 -0.027 0.000 0.875 219 L CB 0.601 42.641 42.059 -0.033 0.000 1.246 219 L HN 0.658 nan 8.230 nan 0.000 0.439 220 V N 1.630 121.537 119.914 -0.011 0.000 2.951 220 V HA 0.146 4.266 4.120 -0.000 0.000 0.255 220 V C 0.632 176.726 176.094 0.000 0.000 1.088 220 V CA 0.619 62.914 62.300 -0.007 0.000 1.109 220 V CB -0.788 31.025 31.823 -0.016 0.000 0.724 220 V HN 0.843 nan 8.190 nan 0.000 0.471 221 Q N -0.706 119.095 119.800 0.001 0.000 2.438 221 Q HA 0.632 4.972 4.340 -0.000 0.000 0.272 221 Q C -2.261 173.747 176.000 0.014 0.000 0.994 221 Q CA -0.454 55.355 55.803 0.010 0.000 0.887 221 Q CB 2.933 31.676 28.738 0.008 0.000 1.432 221 Q HN 0.158 nan 8.270 nan 0.000 0.392 222 V N 1.793 121.726 119.914 0.031 0.000 2.709 222 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 222 V C 0.068 176.183 176.094 0.034 0.000 1.062 222 V CA 0.215 62.547 62.300 0.053 0.000 0.901 222 V CB 1.719 33.615 31.823 0.122 0.000 1.003 222 V HN 0.952 nan 8.190 nan 0.000 0.425 223 G N 3.015 111.817 108.800 0.004 0.000 2.320 223 G HA2 0.349 4.309 3.960 -0.000 0.000 0.296 223 G HA3 0.349 4.309 3.960 -0.000 0.000 0.296 223 G C -1.605 173.263 174.900 -0.054 0.000 1.306 223 G CA -1.027 44.071 45.100 -0.003 0.000 0.836 223 G HN 0.553 nan 8.290 nan 0.000 0.517 224 K N 0.888 121.263 120.400 -0.041 0.000 2.355 224 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 224 K C -1.584 174.943 176.600 -0.122 0.000 1.003 224 K CA -1.237 55.003 56.287 -0.078 0.000 0.957 224 K CB 1.450 33.929 32.500 -0.035 0.000 0.939 224 K HN 0.052 nan 8.250 nan 0.000 0.482 225 P HA -0.282 nan 4.420 nan 0.000 0.216 225 P C 0.919 178.138 177.300 -0.136 0.000 1.154 225 P CA 1.456 64.287 63.100 -0.449 0.000 0.865 225 P CB 0.116 31.209 31.700 -1.012 0.000 0.789 226 E N -0.583 119.631 120.200 0.023 0.000 2.204 226 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 226 E C 1.407 178.112 176.600 0.175 0.000 0.989 226 E CA 1.173 57.691 56.400 0.196 0.000 0.824 226 E CB -1.195 28.589 29.700 0.140 0.000 0.756 226 E HN 0.317 nan 8.360 nan 0.000 0.477 227 D N 1.224 121.676 120.400 0.087 0.000 2.117 227 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 227 D C 2.278 178.632 176.300 0.091 0.000 0.982 227 D CA 0.773 54.818 54.000 0.075 0.000 0.828 227 D CB 0.099 40.921 40.800 0.036 0.000 0.967 227 D HN 0.223 nan 8.370 nan 0.000 0.464 228 L N -0.147 121.123 121.223 0.079 0.000 2.093 228 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 228 L C 2.519 179.484 176.870 0.158 0.000 1.085 228 L CA 0.859 55.750 54.840 0.084 0.000 0.755 228 L CB -0.603 41.478 42.059 0.036 0.000 0.904 228 L HN 0.072 nan 8.230 nan 0.000 0.435 229 Y N 1.301 121.670 120.300 0.113 0.000 2.145 229 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 229 Y C 2.325 178.292 175.900 0.111 0.000 1.145 229 Y CA 1.881 60.081 58.100 0.166 0.000 1.148 229 Y CB 0.020 38.653 38.460 0.288 0.000 0.981 229 Y HN 0.191 nan 8.280 nan 0.000 0.507 230 D N -0.961 119.574 120.400 0.226 0.000 2.271 230 D HA -0.017 4.623 4.640 -0.000 0.000 0.206 230 D C 0.111 176.445 176.300 0.056 0.000 0.967 230 D CA 0.909 54.977 54.000 0.114 0.000 0.867 230 D CB -0.196 40.691 40.800 0.145 0.000 0.960 230 D HN 0.416 nan 8.370 nan 0.000 0.509 231 N N 1.096 119.840 118.700 0.073 0.000 2.644 231 N HA 0.164 4.904 4.740 -0.000 0.000 0.313 231 N C -2.649 172.913 175.510 0.086 0.000 1.863 231 N CA -0.868 52.219 53.050 0.061 0.000 0.918 231 N CB 1.712 40.229 38.487 0.050 0.000 1.320 231 N HN 0.043 nan 8.380 nan 0.000 0.490 232 P HA -0.052 nan 4.420 nan 0.000 0.268 232 P C 0.893 178.310 177.300 0.195 0.000 1.205 232 P CA -0.034 63.138 63.100 0.121 0.000 0.771 232 P CB 2.002 33.767 31.700 0.110 0.000 0.858 233 V N 1.795 121.776 119.914 0.111 0.000 3.217 233 V HA -0.030 4.090 4.120 -0.000 0.000 0.264 233 V C 0.796 176.934 176.094 0.074 0.000 1.135 233 V CA 1.901 64.279 62.300 0.130 0.000 1.142 233 V CB -0.446 31.410 31.823 0.055 0.000 0.754 233 V HN 0.904 nan 8.190 nan 0.000 0.484 234 S N -2.050 113.532 115.700 -0.197 0.000 2.588 234 S HA 0.333 4.803 4.470 -0.000 0.000 0.269 234 S C 0.071 174.100 174.600 -0.951 0.000 1.157 234 S CA -0.043 57.703 58.200 -0.758 0.000 0.824 234 S CB 1.223 64.202 63.200 -0.369 0.000 1.126 234 S HN -0.023 nan 8.310 nan 0.000 0.464 235 I N 1.526 121.390 120.570 -1.177 0.000 2.394 235 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 235 I C 2.592 178.545 176.117 -0.275 0.000 1.136 235 I CA 1.864 62.811 61.300 -0.589 0.000 1.425 235 I CB -0.495 37.286 38.000 -0.363 0.000 1.079 235 I HN 0.929 nan 8.210 nan 0.000 0.425 236 Q N -0.257 119.394 119.800 -0.248 0.000 2.050 236 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 236 Q C 2.155 178.099 176.000 -0.092 0.000 0.980 236 Q CA 2.533 58.258 55.803 -0.129 0.000 0.840 236 Q CB -0.175 28.501 28.738 -0.103 0.000 0.898 236 Q HN 0.385 nan 8.270 nan 0.000 0.424 237 V N 1.166 121.014 119.914 -0.109 0.000 2.343 237 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 237 V C 2.427 178.503 176.094 -0.030 0.000 1.051 237 V CA 1.679 63.947 62.300 -0.054 0.000 1.036 237 V CB -1.219 30.576 31.823 -0.046 0.000 0.654 237 V HN 0.573 nan 8.190 nan 0.000 0.451 238 A N -0.306 122.479 122.820 -0.059 0.000 1.892 238 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 238 A C 2.481 180.053 177.584 -0.020 0.000 1.188 238 A CA 2.613 54.630 52.037 -0.033 0.000 0.631 238 A CB -0.783 18.209 19.000 -0.013 0.000 0.822 238 A HN 0.517 nan 8.150 nan 0.000 0.447 239 S N -0.596 115.095 115.700 -0.014 0.000 2.406 239 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 239 S C 1.751 176.383 174.600 0.055 0.000 1.020 239 S CA 1.033 59.248 58.200 0.024 0.000 0.965 239 S CB -0.340 62.871 63.200 0.018 0.000 0.798 239 S HN 0.482 nan 8.310 nan 0.000 0.488 240 L N 0.348 121.597 121.223 0.043 0.000 2.141 240 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 240 L C 2.076 179.012 176.870 0.111 0.000 1.094 240 L CA 0.841 55.721 54.840 0.067 0.000 0.763 240 L CB -0.222 41.862 42.059 0.042 0.000 0.908 240 L HN 0.281 nan 8.230 nan 0.000 0.437 241 I N -0.843 119.805 120.570 0.130 0.000 3.419 241 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 241 I C 0.755 177.092 176.117 0.367 0.000 1.268 241 I CA 0.232 61.677 61.300 0.242 0.000 1.414 241 I CB 0.125 38.274 38.000 0.248 0.000 1.074 241 I HN 0.101 nan 8.210 nan 0.000 0.457 242 G N -0.397 108.550 108.800 0.245 0.000 2.338 242 G HA2 0.130 4.090 3.960 -0.000 0.000 0.295 242 G HA3 0.130 4.090 3.960 -0.000 0.000 0.295 242 G C -1.341 173.657 174.900 0.163 0.000 1.461 242 G CA -0.904 44.358 45.100 0.271 0.000 0.817 242 G HN 0.020 nan 8.290 nan 0.000 0.556 243 E N -0.596 119.725 120.200 0.202 0.000 2.414 243 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 243 E C -0.543 176.121 176.600 0.107 0.000 1.000 243 E CA 0.508 57.041 56.400 0.221 0.000 0.914 243 E CB 1.561 31.481 29.700 0.366 0.000 0.948 243 E HN 0.442 nan 8.360 nan 0.000 0.444 244 I N 2.465 123.084 120.570 0.081 0.000 2.775 244 I HA 0.135 4.305 4.170 -0.000 0.000 0.295 244 I C -1.286 174.795 176.117 -0.059 0.000 1.287 244 I CA -0.723 60.552 61.300 -0.041 0.000 1.029 244 I CB 1.902 39.877 38.000 -0.042 0.000 1.282 244 I HN 0.378 nan 8.210 nan 0.000 0.426 245 N N 5.793 124.386 118.700 -0.178 0.000 2.458 245 N HA 0.171 4.911 4.740 -0.000 0.000 0.270 245 N C -1.031 174.439 175.510 -0.068 0.000 1.102 245 N CA -0.103 52.861 53.050 -0.143 0.000 0.967 245 N CB 1.430 39.782 38.487 -0.225 0.000 1.078 245 N HN 0.544 nan 8.380 nan 0.000 0.471 246 E N 3.765 123.954 120.200 -0.018 0.000 2.129 246 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 246 E C -1.269 175.319 176.600 -0.021 0.000 0.900 246 E CA -0.701 55.689 56.400 -0.017 0.000 0.755 246 E CB 0.590 30.292 29.700 0.005 0.000 1.117 246 E HN 0.230 nan 8.360 nan 0.000 0.410 247 L N 2.773 123.963 121.223 -0.055 0.000 2.381 247 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 247 L C 0.143 176.988 176.870 -0.041 0.000 0.997 247 L CA -0.748 54.063 54.840 -0.049 0.000 0.818 247 L CB 0.818 42.824 42.059 -0.088 0.000 1.310 247 L HN 0.778 nan 8.230 nan 0.000 0.416 248 E N 0.747 120.942 120.200 -0.008 0.000 2.151 248 E HA 0.741 5.091 4.350 -0.000 0.000 0.275 248 E C -0.059 176.550 176.600 0.014 0.000 0.936 248 E CA -0.239 56.163 56.400 0.002 0.000 0.777 248 E CB 1.928 31.634 29.700 0.011 0.000 1.108 248 E HN 0.896 nan 8.360 nan 0.000 0.401 249 G N -0.520 108.289 108.800 0.016 0.000 2.798 249 G HA2 0.759 4.719 3.960 -0.000 0.000 0.286 249 G HA3 0.759 4.719 3.960 -0.000 0.000 0.286 249 G C -0.492 174.427 174.900 0.032 0.000 1.389 249 G CA 0.037 45.158 45.100 0.037 0.000 0.894 249 G HN 0.878 nan 8.290 nan 0.000 0.488 250 K N -0.163 120.260 120.400 0.038 0.000 2.183 250 K HA 0.701 5.021 4.320 -0.000 0.000 0.274 250 K C -0.148 176.471 176.600 0.031 0.000 1.009 250 K CA -0.635 55.669 56.287 0.029 0.000 0.888 250 K CB 1.431 33.946 32.500 0.025 0.000 1.078 250 K HN 0.757 nan 8.250 nan 0.000 0.459 251 V N 2.869 122.797 119.914 0.024 0.000 2.508 251 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 251 V C 0.638 176.743 176.094 0.019 0.000 1.041 251 V CA -0.091 62.222 62.300 0.021 0.000 1.016 251 V CB 1.065 32.897 31.823 0.015 0.000 0.984 251 V HN 0.988 nan 8.190 nan 0.000 0.478 252 T N 3.540 118.107 114.554 0.021 0.000 2.916 252 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 252 T C 1.226 175.933 174.700 0.012 0.000 1.064 252 T CA 0.226 62.335 62.100 0.016 0.000 1.011 252 T CB 1.587 70.465 68.868 0.017 0.000 1.152 252 T HN 0.785 nan 8.240 nan 0.000 0.510 253 N N 0.399 119.104 118.700 0.008 0.000 2.272 253 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 253 N C 1.662 177.175 175.510 0.005 0.000 1.014 253 N CA 2.069 55.123 53.050 0.006 0.000 0.870 253 N CB -0.799 37.691 38.487 0.004 0.000 0.975 253 N HN 0.809 nan 8.380 nan 0.000 0.433 254 E N -1.038 119.166 120.200 0.006 0.000 2.340 254 E HA 0.498 4.848 4.350 -0.000 0.000 0.194 254 E C 1.240 177.845 176.600 0.010 0.000 0.996 254 E CA 0.857 57.259 56.400 0.003 0.000 0.869 254 E CB -0.187 nan 29.700 nan 0.000 0.835 254 E HN 1.360 nan 8.360 nan 0.000 0.493 255 G N -1.727 107.085 108.800 0.020 0.000 2.352 255 G HA2 0.306 4.266 3.960 -0.000 0.000 0.283 255 G HA3 0.306 4.266 3.960 -0.000 0.000 0.283 255 G C -1.205 173.729 174.900 0.057 0.000 1.308 255 G CA -0.170 44.954 45.100 0.040 0.000 0.892 255 G HN 0.586 nan 8.290 nan 0.000 0.504 256 V N 0.407 120.382 119.914 0.102 0.000 2.461 256 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 256 V C 0.373 176.567 176.094 0.166 0.000 1.047 256 V CA -0.455 61.915 62.300 0.117 0.000 0.955 256 V CB 1.125 33.012 31.823 0.106 0.000 0.988 256 V HN 0.654 nan 8.190 nan 0.000 0.471 257 V N 7.084 127.062 119.914 0.108 0.000 2.370 257 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 257 V C -0.051 176.106 176.094 0.105 0.000 1.023 257 V CA -0.297 62.058 62.300 0.092 0.000 0.857 257 V CB 1.523 33.372 31.823 0.044 0.000 0.985 257 V HN 0.674 nan 8.190 nan 0.000 0.443 258 I N 4.891 125.541 120.570 0.133 0.000 2.495 258 I HA 0.540 4.710 4.170 -0.000 0.000 0.277 258 I C 1.083 177.245 176.117 0.075 0.000 1.045 258 I CA -0.121 61.251 61.300 0.119 0.000 1.135 258 I CB 1.077 39.191 38.000 0.189 0.000 1.241 258 I HN 0.817 nan 8.210 nan 0.000 0.469 259 G N 5.169 113.996 108.800 0.044 0.000 2.629 259 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.313 259 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.313 259 G C 0.887 175.790 174.900 0.004 0.000 1.217 259 G CA 0.849 45.963 45.100 0.023 0.000 0.994 259 G HN 0.751 nan 8.290 nan 0.000 0.549 260 S N 0.293 115.988 115.700 -0.009 0.000 2.593 260 S HA 0.499 4.969 4.470 -0.000 0.000 0.217 260 S C 1.009 175.565 174.600 -0.073 0.000 0.966 260 S CA 0.578 58.756 58.200 -0.036 0.000 0.914 260 S CB -0.055 63.123 63.200 -0.037 0.000 0.776 260 S HN 0.626 nan 8.310 nan 0.000 0.523 261 L N 1.460 122.640 121.223 -0.072 0.000 2.343 261 L HA 0.772 5.112 4.340 -0.000 0.000 0.275 261 L C 0.520 177.277 176.870 -0.188 0.000 1.056 261 L CA -0.697 54.031 54.840 -0.187 0.000 0.804 261 L CB 1.344 43.293 42.059 -0.185 0.000 1.203 261 L HN 0.281 nan 8.230 nan 0.000 0.440 262 R N 2.825 123.117 120.500 -0.346 0.000 2.500 262 R HA 0.583 4.923 4.340 -0.000 0.000 0.299 262 R C -1.578 174.529 176.300 -0.323 0.000 1.038 262 R CA -0.530 55.448 56.100 -0.203 0.000 0.903 262 R CB 0.672 30.902 30.300 -0.116 0.000 1.177 262 R HN 0.425 nan 8.270 nan 0.000 0.455 263 F N 4.102 124.039 119.950 -0.022 0.000 2.410 263 F HA 0.460 4.987 4.527 -0.000 0.000 0.349 263 F C -1.431 174.356 175.800 -0.022 0.000 1.117 263 F CA -2.653 55.335 58.000 -0.021 0.000 1.104 263 F CB 2.584 41.571 39.000 -0.021 0.000 1.122 263 F HN 0.388 nan 8.300 nan 0.000 0.483 264 P HA 0.094 nan 4.420 nan 0.000 0.226 264 P C -0.835 176.498 177.300 0.055 0.000 1.783 264 P CA 0.243 63.378 63.100 0.059 0.000 0.980 264 P CB -0.107 31.611 31.700 0.030 0.000 1.967 265 V N -1.687 118.263 119.914 0.059 0.000 3.181 265 V HA 0.929 5.049 4.120 -0.000 0.000 0.308 265 V C -0.507 175.591 176.094 0.007 0.000 1.214 265 V CA -1.236 61.074 62.300 0.016 0.000 1.053 265 V CB 1.984 33.801 31.823 -0.009 0.000 1.069 265 V HN 0.316 nan 8.190 nan 0.000 0.441 266 S N 0.149 115.840 115.700 -0.016 0.000 2.579 266 S HA 0.934 5.404 4.470 -0.000 0.000 0.272 266 S C -0.373 174.210 174.600 -0.028 0.000 1.141 266 S CA 0.027 58.218 58.200 -0.013 0.000 0.843 266 S CB 1.576 64.772 63.200 -0.005 0.000 1.122 266 S HN 2.161 nan 8.310 nan 0.000 0.468 267 V N -1.032 118.870 119.914 -0.019 0.000 5.945 267 V HA 0.718 4.838 4.120 -0.000 0.000 0.105 267 V C 0.844 176.935 176.094 -0.005 0.000 1.019 267 V CA 0.275 62.565 62.300 -0.018 0.000 1.291 267 V CB 0.244 32.058 31.823 -0.016 0.000 2.431 267 V HN 0.831 nan 8.190 nan 0.000 0.328 268 S N -0.484 115.218 115.700 0.003 0.000 3.102 268 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 268 S C 0.971 175.577 174.600 0.010 0.000 1.072 268 S CA 0.417 58.621 58.200 0.007 0.000 0.946 268 S CB 0.039 63.244 63.200 0.008 0.000 0.901 268 S HN 1.051 nan 8.310 nan 0.000 0.437 269 S N 1.903 117.611 115.700 0.014 0.000 2.598 269 S HA 0.372 4.842 4.470 -0.000 0.000 0.256 269 S C 0.970 175.578 174.600 0.014 0.000 1.350 269 S CA 0.504 58.713 58.200 0.015 0.000 0.984 269 S CB -0.184 63.029 63.200 0.020 0.000 0.930 269 S HN 0.474 nan 8.310 nan 0.000 0.577 270 D N -0.472 119.936 120.400 0.014 0.000 2.277 270 D HA 0.308 4.948 4.640 -0.000 0.000 0.208 270 D C 1.060 177.369 176.300 0.015 0.000 0.962 270 D CA 1.180 55.188 54.000 0.013 0.000 0.865 270 D CB -0.414 nan 40.800 nan 0.000 0.939 270 D HN 1.026 nan 8.370 nan 0.000 0.510 271 R N -1.065 119.445 120.500 0.017 0.000 2.854 271 R HA 0.927 5.267 4.340 -0.000 0.000 0.271 271 R C -0.540 175.773 176.300 0.022 0.000 0.996 271 R CA -0.121 55.990 56.100 0.019 0.000 0.961 271 R CB 1.422 nan 30.300 nan 0.000 1.182 271 R HN 1.123 nan 8.270 nan 0.000 0.479 272 A N 0.997 123.829 122.820 0.020 0.000 2.515 272 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 272 A C -1.060 176.537 177.584 0.022 0.000 1.059 272 A CA -0.606 51.444 52.037 0.021 0.000 0.698 272 A CB 1.391 20.392 19.000 0.001 0.000 1.289 272 A HN 0.671 nan 8.150 nan 0.000 0.404 273 I N 2.975 123.580 120.570 0.058 0.000 2.321 273 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 273 I C -0.691 175.453 176.117 0.045 0.000 0.998 273 I CA -0.469 60.872 61.300 0.068 0.000 1.227 273 I CB 1.197 39.276 38.000 0.131 0.000 1.368 273 I HN 0.420 nan 8.210 nan 0.000 0.466 274 I N 5.140 125.667 120.570 -0.073 0.000 2.359 274 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 274 I C 0.629 176.664 176.117 -0.136 0.000 0.987 274 I CA -0.139 61.039 61.300 -0.204 0.000 1.225 274 I CB 1.585 39.286 38.000 -0.499 0.000 1.366 274 I HN 0.565 nan 8.210 nan 0.000 0.466 275 G N 6.451 115.193 108.800 -0.097 0.000 2.478 275 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 275 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 275 G C -1.406 173.430 174.900 -0.105 0.000 1.259 275 G CA -0.254 44.820 45.100 -0.043 0.000 0.933 275 G HN 0.418 nan 8.290 nan 0.000 0.478 276 I N 1.647 122.149 120.570 -0.114 0.000 2.512 276 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 276 I C 0.127 176.180 176.117 -0.106 0.000 1.069 276 I CA -0.847 60.400 61.300 -0.088 0.000 1.056 276 I CB 1.504 39.472 38.000 -0.054 0.000 1.229 276 I HN 0.457 nan 8.210 nan 0.000 0.429 277 R N 7.945 128.396 120.500 -0.080 0.000 2.641 277 R HA 0.299 4.639 4.340 -0.000 0.000 0.269 277 R C -1.692 174.569 176.300 -0.065 0.000 1.074 277 R CA -1.337 54.713 56.100 -0.083 0.000 1.133 277 R CB 0.102 30.376 30.300 -0.043 0.000 1.029 277 R HN 0.416 nan 8.270 nan 0.000 0.488 278 P HA -0.236 nan 4.420 nan 0.000 0.216 278 P C 0.882 178.251 177.300 0.115 0.000 1.153 278 P CA 1.503 64.553 63.100 -0.083 0.000 0.858 278 P CB 0.022 31.731 31.700 0.015 0.000 0.789 279 E N -0.133 120.176 120.200 0.181 0.000 2.409 279 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 279 E C 0.378 177.133 176.600 0.259 0.000 1.024 279 E CA 0.972 57.504 56.400 0.220 0.000 0.861 279 E CB -0.826 28.989 29.700 0.191 0.000 0.788 279 E HN 0.262 nan 8.360 nan 0.000 0.521 280 D N 1.094 121.621 120.400 0.210 0.000 2.388 280 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 280 D C -0.231 176.308 176.300 0.397 0.000 1.133 280 D CA -0.005 54.141 54.000 0.243 0.000 0.831 280 D CB 0.944 41.809 40.800 0.109 0.000 0.962 280 D HN -0.019 nan 8.370 nan 0.000 0.502 281 V N 0.409 120.530 119.914 0.346 0.000 2.769 281 V HA 0.450 4.570 4.120 -0.000 0.000 0.312 281 V C -0.130 176.018 176.094 0.089 0.000 1.061 281 V CA -0.872 61.580 62.300 0.252 0.000 0.931 281 V CB 3.185 35.069 31.823 0.101 0.000 1.010 281 V HN -0.185 nan 8.190 nan 0.000 0.433 282 K N 3.072 123.404 120.400 -0.113 0.000 2.525 282 K HA 0.679 4.999 4.320 -0.000 0.000 0.254 282 K C -1.988 174.523 176.600 -0.149 0.000 0.934 282 K CA -0.644 55.455 56.287 -0.314 0.000 0.802 282 K CB 2.017 33.918 32.500 -0.998 0.000 1.295 282 K HN 0.610 nan 8.250 nan 0.000 0.433 283 L N 1.806 122.966 121.223 -0.105 0.000 2.331 283 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 283 L C -0.174 176.668 176.870 -0.046 0.000 1.022 283 L CA -0.778 54.044 54.840 -0.031 0.000 0.812 283 L CB 1.900 43.950 42.059 -0.015 0.000 1.257 283 L HN 0.609 nan 8.230 nan 0.000 0.435 284 S N 0.236 115.941 115.700 0.007 0.000 2.550 284 S HA 0.355 4.825 4.470 -0.000 0.000 0.270 284 S C 0.007 174.615 174.600 0.012 0.000 1.145 284 S CA -0.665 57.528 58.200 -0.012 0.000 0.852 284 S CB 1.783 64.960 63.200 -0.038 0.000 1.119 284 S HN 0.570 nan 8.310 nan 0.000 0.465 285 K N 1.262 121.655 120.400 -0.011 0.000 2.400 285 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 285 K C -0.215 176.387 176.600 0.003 0.000 1.033 285 K CA 0.548 56.830 56.287 -0.008 0.000 1.021 285 K CB -0.143 32.343 32.500 -0.024 0.000 0.808 285 K HN 0.629 nan 8.250 nan 0.000 0.505 286 D N -1.187 119.219 120.400 0.010 0.000 2.570 286 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 286 D C -1.131 175.204 176.300 0.058 0.000 1.178 286 D CA -0.663 53.351 54.000 0.023 0.000 0.881 286 D CB 2.099 42.899 40.800 0.000 0.000 1.453 286 D HN -0.164 nan 8.370 nan 0.000 0.447 287 V N 0.244 120.207 119.914 0.081 0.000 2.720 287 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 287 V C 0.198 176.305 176.094 0.022 0.000 1.071 287 V CA 0.031 62.420 62.300 0.148 0.000 1.199 287 V CB 0.095 31.988 31.823 0.118 0.000 0.900 287 V HN 0.395 nan 8.190 nan 0.000 0.494 288 I N 4.323 124.827 120.570 -0.110 0.000 2.342 288 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 288 I C 1.021 177.067 176.117 -0.118 0.000 1.010 288 I CA -0.180 60.932 61.300 -0.314 0.000 1.308 288 I CB 1.387 38.870 38.000 -0.862 0.000 1.400 288 I HN 0.907 nan 8.210 nan 0.000 0.488 289 K N 4.636 125.002 120.400 -0.056 0.000 2.758 289 K HA 0.176 4.496 4.320 -0.000 0.000 0.250 289 K C -0.509 176.102 176.600 0.019 0.000 1.268 289 K CA -0.260 56.028 56.287 0.002 0.000 1.228 289 K CB -0.321 32.181 32.500 0.004 0.000 1.715 289 K HN 0.597 nan 8.250 nan 0.000 0.334 290 D N -0.091 120.334 120.400 0.041 0.000 2.686 290 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 290 D C 0.613 176.983 176.300 0.117 0.000 1.260 290 D CA 0.351 54.407 54.000 0.092 0.000 0.910 290 D CB 1.355 42.258 40.800 0.173 0.000 1.323 290 D HN 0.286 nan 8.370 nan 0.000 0.561 291 D N 1.307 121.750 120.400 0.072 0.000 2.392 291 D HA -0.108 4.532 4.640 -0.000 0.000 0.228 291 D C 1.412 177.727 176.300 0.024 0.000 1.003 291 D CA 1.317 55.351 54.000 0.056 0.000 0.917 291 D CB -0.074 40.744 40.800 0.030 0.000 0.890 291 D HN 0.330 nan 8.370 nan 0.000 0.532 292 S N -2.586 113.107 115.700 -0.012 0.000 2.548 292 S HA 0.256 4.726 4.470 -0.000 0.000 0.215 292 S C 0.111 174.514 174.600 -0.328 0.000 0.976 292 S CA -0.643 57.447 58.200 -0.184 0.000 0.908 292 S CB -0.280 62.760 63.200 -0.267 0.000 0.781 292 S HN 0.610 nan 8.310 nan 0.000 0.519 293 W N 1.218 122.544 121.300 0.042 0.000 2.632 293 W HA 0.649 5.309 4.660 0.000 0.000 0.328 293 W C -0.720 175.936 176.519 0.229 0.000 1.044 293 W CA -1.037 56.372 57.345 0.106 0.000 1.225 293 W CB 1.151 30.605 29.460 -0.011 0.000 1.396 293 W HN -0.029 nan 8.180 nan 0.000 0.499 294 I N 4.690 125.561 120.570 0.502 0.000 2.404 294 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 294 I C -0.258 175.956 176.117 0.163 0.000 0.992 294 I CA -1.241 60.244 61.300 0.309 0.000 1.149 294 I CB 1.093 39.178 38.000 0.141 0.000 1.315 294 I HN 0.217 nan 8.210 nan 0.000 0.446 295 L N 8.076 129.230 121.223 -0.115 0.000 2.410 295 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 295 L C 0.826 177.473 176.870 -0.370 0.000 1.144 295 L CA 0.495 54.946 54.840 -0.647 0.000 0.863 295 L CB 1.003 42.725 42.059 -0.562 0.000 1.140 295 L HN 0.528 nan 8.230 nan 0.000 0.463 296 V N 2.180 121.842 119.914 -0.419 0.000 3.605 296 V HA 0.833 4.953 4.120 -0.000 0.000 0.284 296 V C 0.710 176.576 176.094 -0.380 0.000 1.386 296 V CA 0.503 62.541 62.300 -0.437 0.000 1.053 296 V CB -0.563 30.831 31.823 -0.715 0.000 0.857 296 V HN 1.181 nan 8.190 nan 0.000 0.436 297 G N 0.274 108.881 108.800 -0.323 0.000 2.357 297 G HA2 0.143 4.103 3.960 -0.000 0.000 0.289 297 G HA3 0.143 4.103 3.960 -0.000 0.000 0.289 297 G C -1.345 173.446 174.900 -0.181 0.000 1.302 297 G CA -0.810 44.155 45.100 -0.225 0.000 0.936 297 G HN 0.278 nan 8.290 nan 0.000 0.513 298 K N -0.325 120.003 120.400 -0.120 0.000 2.098 298 K HA 0.653 4.973 4.320 -0.000 0.000 0.261 298 K C 0.364 176.928 176.600 -0.060 0.000 0.987 298 K CA 0.017 56.255 56.287 -0.082 0.000 0.916 298 K CB 1.787 34.252 32.500 -0.058 0.000 1.039 298 K HN 0.968 nan 8.250 nan 0.000 0.455 299 G N 0.842 109.618 108.800 -0.041 0.000 2.766 299 G HA2 0.486 4.446 3.960 -0.000 0.000 0.288 299 G HA3 0.486 4.446 3.960 -0.000 0.000 0.288 299 G C -1.634 173.259 174.900 -0.012 0.000 1.408 299 G CA -0.507 44.581 45.100 -0.020 0.000 0.852 299 G HN 0.416 nan 8.290 nan 0.000 0.487 300 K N 0.200 120.599 120.400 -0.002 0.000 2.482 300 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 300 K C -0.830 175.774 176.600 0.006 0.000 0.936 300 K CA -0.600 55.687 56.287 -0.001 0.000 0.791 300 K CB 2.441 34.941 32.500 -0.001 0.000 1.213 300 K HN 0.299 nan 8.250 nan 0.000 0.428 301 V N 4.154 124.070 119.914 0.003 0.000 2.529 301 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 301 V C 1.380 177.481 176.094 0.011 0.000 1.028 301 V CA 0.848 63.153 62.300 0.009 0.000 1.074 301 V CB 0.653 32.476 31.823 0.000 0.000 0.958 301 V HN 1.033 nan 8.190 nan 0.000 0.481 302 K N 4.052 124.464 120.400 0.020 0.000 2.190 302 K HA 0.552 4.872 4.320 -0.000 0.000 0.202 302 K C 0.483 177.095 176.600 0.019 0.000 1.045 302 K CA 1.299 57.597 56.287 0.020 0.000 0.976 302 K CB 0.461 nan 32.500 nan 0.000 0.849 302 K HN 0.644 nan 8.250 nan 0.000 0.468 303 V N -0.326 119.604 119.914 0.026 0.000 3.204 303 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 303 V C -1.875 174.244 176.094 0.041 0.000 1.328 303 V CA -0.849 61.468 62.300 0.028 0.000 1.035 303 V CB 1.947 33.786 31.823 0.026 0.000 1.095 303 V HN 0.481 nan 8.190 nan 0.000 0.442 304 I N 3.177 123.780 120.570 0.054 0.000 2.569 304 I HA 0.901 5.071 4.170 -0.000 0.000 0.296 304 I C 0.065 176.265 176.117 0.138 0.000 1.028 304 I CA -0.033 61.324 61.300 0.095 0.000 1.082 304 I CB 1.982 40.028 38.000 0.076 0.000 1.264 304 I HN 0.883 nan 8.210 nan 0.000 0.429 305 G N 4.667 113.581 108.800 0.191 0.000 2.630 305 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 305 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 305 G C -2.396 172.713 174.900 0.348 0.000 1.285 305 G CA -0.351 44.873 45.100 0.206 0.000 0.958 305 G HN 0.519 nan 8.290 nan 0.000 0.479 306 Y N -0.429 119.927 120.300 0.093 0.000 2.315 306 Y HA 0.634 5.184 4.550 -0.000 0.000 0.324 306 Y C -0.229 175.647 175.900 -0.040 0.000 1.062 306 Y CA -0.309 57.781 58.100 -0.017 0.000 1.159 306 Y CB 1.092 39.518 38.460 -0.057 0.000 1.145 306 Y HN 0.982 nan 8.280 nan 0.000 0.442 307 Q N 2.379 121.928 119.800 -0.419 0.000 2.391 307 Q HA 0.560 4.900 4.340 -0.000 0.000 0.279 307 Q C 0.397 176.146 176.000 -0.418 0.000 1.028 307 Q CA -0.661 54.909 55.803 -0.389 0.000 0.836 307 Q CB 1.262 nan 28.738 nan 0.000 1.414 307 Q HN 1.947 nan 8.270 nan 0.000 0.397 308 G N -0.277 108.299 108.800 -0.375 0.000 2.305 308 G HA2 0.160 4.120 3.960 -0.000 0.000 0.287 308 G HA3 0.160 4.120 3.960 -0.000 0.000 0.287 308 G C 1.567 176.268 174.900 -0.331 0.000 1.036 308 G CA 1.666 46.585 45.100 -0.301 0.000 0.887 308 G HN 2.642 nan 8.290 nan 0.000 0.505 309 G N -2.152 106.356 108.800 -0.487 0.000 2.220 309 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.269 309 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.269 309 G C 0.448 175.189 174.900 -0.265 0.000 0.977 309 G CA 1.037 45.928 45.100 -0.348 0.000 0.634 309 G HN 1.429 nan 8.290 nan 0.000 0.539 310 L N -0.759 120.277 121.223 -0.312 0.000 2.322 310 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 310 L C 0.154 176.994 176.870 -0.050 0.000 1.012 310 L CA -1.379 53.396 54.840 -0.110 0.000 0.815 310 L CB 1.355 43.415 42.059 0.003 0.000 1.295 310 L HN -0.014 nan 8.230 nan 0.000 0.438 311 F N 0.738 120.866 119.950 0.296 0.000 2.396 311 F HA 0.391 4.918 4.527 -0.000 0.000 0.343 311 F C 0.592 176.550 175.800 0.264 0.000 1.104 311 F CA -0.310 57.868 58.000 0.296 0.000 1.161 311 F CB 0.913 40.038 39.000 0.208 0.000 1.146 311 F HN 0.317 nan 8.300 nan 0.000 0.522 312 R N 5.072 125.799 120.500 0.377 0.000 2.215 312 R HA 0.499 4.839 4.340 -0.000 0.000 0.337 312 R C -1.234 175.136 176.300 0.117 0.000 1.010 312 R CA -0.367 55.822 56.100 0.149 0.000 0.871 312 R CB 0.277 30.615 30.300 0.063 0.000 1.134 312 R HN 0.702 nan 8.270 nan 0.000 0.477 313 I N 3.751 124.373 120.570 0.087 0.000 2.321 313 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 313 I C -0.079 176.085 176.117 0.078 0.000 0.998 313 I CA -0.445 60.903 61.300 0.080 0.000 1.227 313 I CB 2.071 40.112 38.000 0.070 0.000 1.368 313 I HN 0.463 nan 8.210 nan 0.000 0.466 314 T N 7.501 122.100 114.554 0.074 0.000 2.758 314 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 314 T C -0.113 174.626 174.700 0.064 0.000 0.981 314 T CA -0.384 61.772 62.100 0.094 0.000 0.965 314 T CB 0.969 69.884 68.868 0.078 0.000 0.927 314 T HN 0.485 nan 8.240 nan 0.000 0.448 315 I N 0.649 121.258 120.570 0.064 0.000 3.067 315 I HA 0.927 5.096 4.170 -0.000 0.000 0.312 315 I C -0.219 175.927 176.117 0.048 0.000 1.073 315 I CA -0.956 60.370 61.300 0.044 0.000 1.016 315 I CB 2.591 40.610 38.000 0.032 0.000 1.227 315 I HN 0.605 nan 8.210 nan 0.000 0.456 316 T N 0.462 115.037 114.554 0.036 0.000 2.900 316 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 316 T C -2.900 171.817 174.700 0.028 0.000 1.044 316 T CA -1.987 60.135 62.100 0.038 0.000 0.995 316 T CB 1.765 70.653 68.868 0.033 0.000 1.072 316 T HN 0.479 nan 8.240 nan 0.000 0.473 317 P HA 0.324 nan 4.420 nan 0.000 0.271 317 P C 0.168 177.473 177.300 0.009 0.000 1.233 317 P CA -0.395 62.716 63.100 0.018 0.000 0.789 317 P CB -0.012 31.709 31.700 0.034 0.000 0.951 318 L N 1.893 123.114 121.223 -0.003 0.000 2.455 318 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 318 L C 0.986 177.857 176.870 0.002 0.000 1.174 318 L CA 0.158 54.995 54.840 -0.004 0.000 0.869 318 L CB -1.508 nan 42.059 nan 0.000 1.130 318 L HN 0.678 nan 8.230 nan 0.000 0.474 319 D N 0.974 121.377 120.400 0.005 0.000 2.775 319 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 319 D C 0.183 176.491 176.300 0.014 0.000 1.120 319 D CA 1.342 55.346 54.000 0.008 0.000 0.708 319 D CB -0.776 40.027 40.800 0.005 0.000 1.084 319 D HN 1.099 nan 8.370 nan 0.000 0.434 320 S N -0.962 114.749 115.700 0.018 0.000 2.565 320 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 320 S C 0.099 174.715 174.600 0.026 0.000 1.153 320 S CA -0.532 57.683 58.200 0.025 0.000 0.835 320 S CB 2.100 65.321 63.200 0.035 0.000 1.122 320 S HN -0.023 nan 8.310 nan 0.000 0.462 321 E N 0.869 121.085 120.200 0.027 0.000 2.473 321 E HA 0.181 4.531 4.350 -0.000 0.000 0.204 321 E C -0.333 176.288 176.600 0.035 0.000 0.994 321 E CA 0.125 56.542 56.400 0.027 0.000 0.945 321 E CB 0.196 29.910 29.700 0.023 0.000 0.990 321 E HN 0.596 nan 8.360 nan 0.000 0.493 322 E N 1.912 122.136 120.200 0.039 0.000 2.465 322 E HA -0.019 4.331 4.350 -0.000 0.000 0.260 322 E C -0.060 176.573 176.600 0.055 0.000 0.980 322 E CA 0.634 57.062 56.400 0.046 0.000 0.927 322 E CB 0.517 30.246 29.700 0.049 0.000 0.934 322 E HN 0.181 nan 8.360 nan 0.000 0.459 323 E N 2.404 122.642 120.200 0.064 0.000 2.214 323 E HA 0.502 4.852 4.350 -0.000 0.000 0.274 323 E C -0.070 176.584 176.600 0.090 0.000 0.977 323 E CA -0.575 55.875 56.400 0.083 0.000 0.827 323 E CB 1.586 31.347 29.700 0.102 0.000 1.130 323 E HN 0.329 nan 8.360 nan 0.000 0.394 324 I N 3.467 124.089 120.570 0.086 0.000 2.466 324 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 324 I C -0.823 175.337 176.117 0.072 0.000 1.026 324 I CA -0.915 60.408 61.300 0.037 0.000 1.078 324 I CB 0.839 38.861 38.000 0.036 0.000 1.249 324 I HN 0.469 nan 8.210 nan 0.000 0.429 325 F N 3.806 123.736 119.950 -0.033 0.000 2.538 325 F HA 0.893 5.420 4.527 0.000 0.000 0.325 325 F C -0.335 175.379 175.800 -0.144 0.000 1.066 325 F CA -0.660 57.279 58.000 -0.100 0.000 0.946 325 F CB 1.919 40.832 39.000 -0.145 0.000 1.199 325 F HN 0.332 nan 8.300 nan 0.000 0.473 326 T N 0.782 115.315 114.554 -0.036 0.000 2.816 326 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 326 T C -2.050 172.558 174.700 -0.153 0.000 1.230 326 T CA -0.634 61.400 62.100 -0.111 0.000 1.007 326 T CB 0.972 69.834 68.868 -0.009 0.000 1.289 326 T HN 0.595 nan 8.240 nan 0.000 0.508 327 Y N 0.667 121.077 120.300 0.183 0.000 2.429 327 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 327 Y C 0.501 176.487 175.900 0.143 0.000 1.004 327 Y CA -0.535 57.669 58.100 0.173 0.000 1.075 327 Y CB 2.301 40.847 38.460 0.143 0.000 1.214 327 Y HN 0.559 nan 8.280 nan 0.000 0.455 328 S N 0.297 116.197 115.700 0.333 0.000 2.550 328 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 328 S C -0.387 174.376 174.600 0.272 0.000 1.145 328 S CA -0.727 57.618 58.200 0.242 0.000 0.852 328 S CB 1.174 64.492 63.200 0.196 0.000 1.119 328 S HN 0.725 nan 8.310 nan 0.000 0.465 329 D N 1.010 121.486 120.400 0.125 0.000 2.277 329 D HA 0.110 4.750 4.640 -0.000 0.000 0.208 329 D C 0.038 176.331 176.300 -0.011 0.000 0.962 329 D CA 1.214 55.210 54.000 -0.006 0.000 0.865 329 D CB 0.020 40.679 40.800 -0.236 0.000 0.939 329 D HN 0.480 nan 8.370 nan 0.000 0.510 330 H N -0.714 118.514 119.070 0.264 0.000 2.622 330 H HA 0.391 4.947 4.556 -0.000 0.000 0.363 330 H C -2.228 173.000 175.328 -0.167 0.000 1.151 330 H CA -1.832 54.260 56.048 0.073 0.000 1.184 330 H CB 2.002 31.769 29.762 0.008 0.000 1.643 330 H HN -0.114 nan 8.280 nan 0.000 0.531 331 P HA 0.405 nan 4.420 nan 0.000 0.285 331 P C -0.406 176.745 177.300 -0.248 0.000 1.269 331 P CA -0.569 62.167 63.100 -0.606 0.000 0.844 331 P CB 1.561 32.646 31.700 -1.025 0.000 1.094 332 I N -0.261 120.207 120.570 -0.170 0.000 2.468 332 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 332 I C 0.964 177.031 176.117 -0.084 0.000 1.039 332 I CA -0.909 60.332 61.300 -0.099 0.000 1.074 332 I CB 0.949 38.917 38.000 -0.052 0.000 1.228 332 I HN 0.500 nan 8.210 nan 0.000 0.436 333 H N 3.574 122.597 119.070 -0.078 0.000 2.948 333 H HA 0.310 4.866 4.556 -0.000 0.000 0.351 333 H C 0.786 176.094 175.328 -0.033 0.000 1.079 333 H CA -0.152 55.862 56.048 -0.056 0.000 1.407 333 H CB 0.227 nan 29.762 nan 0.000 1.373 333 H HN 0.732 nan 8.280 nan 0.000 0.605 334 S N 1.317 117.005 115.700 -0.021 0.000 2.568 334 S HA 0.393 4.863 4.470 -0.000 0.000 0.282 334 S C 1.838 176.432 174.600 -0.010 0.000 1.338 334 S CA 0.247 58.442 58.200 -0.009 0.000 1.045 334 S CB 0.530 63.730 63.200 -0.001 0.000 0.873 334 S HN 2.364 nan 8.310 nan 0.000 0.516 335 G N 0.775 109.571 108.800 -0.006 0.000 2.225 335 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 335 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 335 G C -0.183 174.711 174.900 -0.011 0.000 0.988 335 G CA 0.134 45.230 45.100 -0.007 0.000 0.625 335 G HN 0.800 nan 8.290 nan 0.000 0.527 336 E N 1.286 121.478 120.200 -0.014 0.000 2.338 336 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 336 E C 0.076 176.667 176.600 -0.014 0.000 1.029 336 E CA -0.199 56.190 56.400 -0.017 0.000 0.872 336 E CB 0.792 30.477 29.700 -0.024 0.000 1.015 336 E HN 0.533 nan 8.360 nan 0.000 0.417 337 E N 1.383 121.574 120.200 -0.015 0.000 2.331 337 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 337 E C -0.417 176.174 176.600 -0.015 0.000 1.036 337 E CA -0.440 55.951 56.400 -0.015 0.000 0.864 337 E CB 1.361 31.051 29.700 -0.016 0.000 1.035 337 E HN 0.255 nan 8.360 nan 0.000 0.408 338 V N 0.093 119.998 119.914 -0.016 0.000 3.130 338 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 338 V C -0.551 175.531 176.094 -0.019 0.000 1.158 338 V CA -1.208 61.084 62.300 -0.012 0.000 1.029 338 V CB 1.386 33.205 31.823 -0.008 0.000 1.057 338 V HN 0.501 nan 8.190 nan 0.000 0.436 339 L N 2.000 123.222 121.223 -0.002 0.000 2.326 339 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 339 L C -0.503 176.350 176.870 -0.029 0.000 1.092 339 L CA -0.630 54.191 54.840 -0.033 0.000 0.810 339 L CB 1.616 43.704 42.059 0.048 0.000 1.153 339 L HN 0.542 nan 8.230 nan 0.000 0.439 340 V N 3.607 123.436 119.914 -0.142 0.000 2.370 340 V HA 0.349 4.469 4.120 -0.000 0.000 0.283 340 V C -0.697 175.275 176.094 -0.204 0.000 1.023 340 V CA -0.545 61.698 62.300 -0.095 0.000 0.857 340 V CB 1.163 32.935 31.823 -0.085 0.000 0.985 340 V HN 0.407 nan 8.190 nan 0.000 0.443 341 Y N 3.366 123.645 120.300 -0.035 0.000 2.446 341 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 341 Y C 0.205 176.245 175.900 0.234 0.000 1.055 341 Y CA -0.747 57.391 58.100 0.063 0.000 1.101 341 Y CB 2.299 40.757 38.460 -0.004 0.000 1.221 341 Y HN 0.548 nan 8.280 nan 0.000 0.460 342 V N -0.209 120.012 119.914 0.511 0.000 3.102 342 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 342 V C -0.771 175.558 176.094 0.392 0.000 1.135 342 V CA -1.539 61.062 62.300 0.501 0.000 1.022 342 V CB 2.107 34.125 31.823 0.325 0.000 1.056 342 V HN 0.639 nan 8.190 nan 0.000 0.436 343 R N 2.006 122.582 120.500 0.125 0.000 2.248 343 R HA 0.249 4.589 4.340 -0.000 0.000 0.337 343 R C 1.011 177.295 176.300 -0.026 0.000 1.085 343 R CA -0.084 55.920 56.100 -0.161 0.000 0.934 343 R CB 0.795 30.928 30.300 -0.279 0.000 1.034 343 R HN 0.939 nan 8.270 nan 0.000 0.465 344 K N 2.045 122.438 120.400 -0.010 0.000 2.032 344 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 344 K C 0.286 176.883 176.600 -0.005 0.000 1.048 344 K CA 1.646 57.946 56.287 0.022 0.000 0.927 344 K CB 0.246 32.759 32.500 0.022 0.000 0.712 344 K HN 0.357 nan 8.250 nan 0.000 0.441 345 D N 0.330 120.709 120.400 -0.035 0.000 2.392 345 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 345 D C 0.824 177.103 176.300 -0.035 0.000 1.003 345 D CA 0.846 54.825 54.000 -0.035 0.000 0.917 345 D CB 0.229 41.004 40.800 -0.041 0.000 0.890 345 D HN 0.063 nan 8.370 nan 0.000 0.532 346 K N -0.429 119.952 120.400 -0.032 0.000 2.358 346 K HA 0.283 4.603 4.320 -0.000 0.000 0.200 346 K C 0.219 176.800 176.600 -0.031 0.000 1.030 346 K CA -0.164 56.106 56.287 -0.028 0.000 1.097 346 K CB 0.621 33.107 32.500 -0.023 0.000 0.862 346 K HN 0.081 nan 8.250 nan 0.000 0.534 347 I N 2.110 122.665 120.570 -0.025 0.000 2.517 347 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 347 I C -0.125 175.917 176.117 -0.124 0.000 1.106 347 I CA 0.028 61.298 61.300 -0.050 0.000 1.402 347 I CB 0.598 38.597 38.000 -0.000 0.000 1.399 347 I HN -0.132 nan 8.210 nan 0.000 0.535 348 K N 5.694 125.993 120.400 -0.168 0.000 2.185 348 K HA 0.634 4.954 4.320 -0.000 0.000 0.269 348 K C -0.950 175.382 176.600 -0.447 0.000 0.987 348 K CA -0.562 55.550 56.287 -0.292 0.000 0.865 348 K CB 2.429 34.839 32.500 -0.149 0.000 1.090 348 K HN 0.344 nan 8.250 nan 0.000 0.450 349 V N 4.872 124.363 119.914 -0.705 0.000 2.709 349 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 349 V C -1.844 173.720 176.094 -0.885 0.000 1.062 349 V CA -0.599 61.353 62.300 -0.580 0.000 0.901 349 V CB 0.882 32.534 31.823 -0.285 0.000 1.003 349 V HN 0.654 nan 8.190 nan 0.000 0.425 350 F N 2.532 122.454 119.950 -0.047 0.000 2.613 350 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 350 F C 0.321 176.105 175.800 -0.027 0.000 1.075 350 F CA -0.821 57.159 58.000 -0.033 0.000 0.945 350 F CB 1.693 40.673 39.000 -0.033 0.000 1.310 350 F HN 0.428 nan 8.300 nan 0.000 0.467 351 E N 1.367 121.669 120.200 0.170 0.000 2.383 351 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 351 E C 0.533 177.184 176.600 0.086 0.000 1.050 351 E CA -0.331 56.123 56.400 0.091 0.000 0.896 351 E CB 1.096 30.835 29.700 0.065 0.000 0.982 351 E HN 0.435 nan 8.360 nan 0.000 0.424 352 K N 1.981 122.413 120.400 0.053 0.000 2.262 352 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 352 K C 0.487 177.102 176.600 0.026 0.000 1.049 352 K CA 0.201 56.510 56.287 0.037 0.000 0.979 352 K CB 0.170 32.687 32.500 0.028 0.000 0.773 352 K HN 0.457 nan 8.250 nan 0.000 0.474 353 N N 0.000 118.716 118.700 0.026 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 353 N CA 0.000 53.062 53.050 0.019 0.000 0.885 353 N CB 0.000 38.499 38.487 0.019 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667