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 3c6q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVIGKS VHPYWSQVEQ GVKAAGKALG VDTKFFVPQK CDINAQLQML DATA SEQUENCE ESFIAEGVNG IAIAPSDPTA VIPTIKKALE MGIPVVTLDT DSPDSGRYVY DATA SEQUENCE IGTDNYQAGY TAGLIMKELL GGKGKVVIGT GSLTAMNSLQ RIQGFKDAIK DATA SEQUENCE DSEIEIVDIL NDCEDGARAV SLAEAALNAH PDLDAFFGVY AYNGPAQALV DATA SEQUENCE VKNAGKVGKV KIVCFDTTPD ILQYVKEGVI QATMGQRPYM MGYLSVTVLY DATA SEQUENCE LMNKIGVQNT LMMLPKVKVD GKVDYVIDTG VDVVTPENLD EYLKKMEELG DATA SEQUENCE IPIKF 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 L N 1.338 122.584 121.223 0.039 0.000 2.467 2 L HA 0.583 4.924 4.340 0.003 0.000 0.270 2 L C -0.152 176.730 176.870 0.020 0.000 1.205 2 L CA 0.127 54.986 54.840 0.032 0.000 0.828 2 L CB 1.163 43.257 42.059 0.058 0.000 1.101 2 L HN 0.802 nan 8.230 nan 0.000 0.479 3 T N 2.908 117.459 114.554 -0.004 0.000 2.886 3 T HA 0.613 4.965 4.350 0.003 0.000 0.292 3 T C -0.541 174.119 174.700 -0.067 0.000 1.012 3 T CA -0.369 61.712 62.100 -0.033 0.000 0.982 3 T CB 1.691 70.535 68.868 -0.038 0.000 1.018 3 T HN 0.254 nan 8.240 nan 0.000 0.451 4 I N 1.938 122.452 120.570 -0.092 0.000 2.466 4 I HA 0.558 4.729 4.170 0.003 0.000 0.289 4 I C 0.621 176.602 176.117 -0.227 0.000 1.026 4 I CA -0.686 60.541 61.300 -0.121 0.000 1.078 4 I CB 1.895 39.866 38.000 -0.050 0.000 1.249 4 I HN 0.752 nan 8.210 nan 0.000 0.429 5 G N 5.504 114.074 108.800 -0.383 0.000 2.356 5 G HA2 0.600 4.562 3.960 0.003 0.000 0.298 5 G HA3 0.600 4.562 3.960 0.003 0.000 0.298 5 G C -0.912 173.859 174.900 -0.215 0.000 1.145 5 G CA -0.275 44.424 45.100 -0.668 0.000 0.850 5 G HN 0.341 nan 8.290 nan 0.000 0.487 6 V N 3.115 123.023 119.914 -0.010 0.000 2.531 6 V HA 0.459 4.581 4.120 0.003 0.000 0.301 6 V C -0.303 175.904 176.094 0.188 0.000 1.034 6 V CA -0.591 61.813 62.300 0.173 0.000 0.865 6 V CB 1.692 33.718 31.823 0.338 0.000 0.995 6 V HN 0.658 nan 8.190 nan 0.000 0.424 7 I N 3.748 124.400 120.570 0.136 0.000 2.410 7 I HA 0.613 4.784 4.170 0.003 0.000 0.286 7 I C 0.900 176.884 176.117 -0.222 0.000 1.009 7 I CA -0.110 61.191 61.300 0.002 0.000 1.111 7 I CB 1.793 39.885 38.000 0.153 0.000 1.262 7 I HN 0.756 nan 8.210 nan 0.000 0.443 8 G N 4.410 112.821 108.800 -0.649 0.000 2.543 8 G HA2 0.381 4.343 3.960 0.003 0.000 0.267 8 G HA3 0.381 4.343 3.960 0.003 0.000 0.267 8 G C 0.355 174.608 174.900 -1.078 0.000 1.406 8 G CA -0.204 44.163 45.100 -1.222 0.000 1.048 8 G HN 0.602 nan 8.290 nan 0.000 0.548 9 K N -1.457 118.073 120.400 -1.450 0.000 2.424 9 K HA 0.256 4.578 4.320 0.003 0.000 0.198 9 K C 0.672 177.052 176.600 -0.367 0.000 1.190 9 K CA 0.619 56.583 56.287 -0.538 0.000 0.935 9 K CB 0.814 33.329 32.500 0.026 0.000 1.087 9 K HN 0.526 nan 8.250 nan 0.000 0.524 10 S N -1.017 114.387 115.700 -0.494 0.000 2.672 10 S HA 0.350 4.822 4.470 0.003 0.000 0.271 10 S C -1.111 173.462 174.600 -0.045 0.000 1.171 10 S CA -0.955 57.181 58.200 -0.106 0.000 0.817 10 S CB 1.575 64.939 63.200 0.272 0.000 1.150 10 S HN -0.192 nan 8.310 nan 0.000 0.478 11 V N 3.330 123.320 119.914 0.127 0.000 2.339 11 V HA 0.544 4.665 4.120 0.003 0.000 0.261 11 V C -0.251 176.045 176.094 0.337 0.000 1.058 11 V CA 0.158 62.565 62.300 0.178 0.000 0.897 11 V CB -0.288 31.600 31.823 0.109 0.000 1.052 11 V HN 0.892 nan 8.190 nan 0.000 0.480 12 H N 6.297 125.524 119.070 0.262 0.000 3.064 12 H HA 0.307 4.864 4.556 0.003 0.000 0.352 12 H C -2.451 172.987 175.328 0.184 0.000 1.260 12 H CA -1.349 54.801 56.048 0.169 0.000 1.160 12 H CB 3.087 32.861 29.762 0.021 0.000 1.879 12 H HN 0.177 nan 8.280 nan 0.000 0.544 13 P HA -0.208 nan 4.420 nan 0.000 0.217 13 P C 1.320 178.753 177.300 0.221 0.000 1.151 13 P CA 1.491 64.611 63.100 0.034 0.000 0.849 13 P CB -0.191 31.442 31.700 -0.111 0.000 0.787 14 Y N -1.141 119.369 120.300 0.350 0.000 2.128 14 Y HA -0.213 4.338 4.550 0.003 0.000 0.284 14 Y C 1.976 177.831 175.900 -0.074 0.000 1.154 14 Y CA 1.555 59.670 58.100 0.025 0.000 1.149 14 Y CB -1.126 37.190 38.460 -0.240 0.000 0.976 14 Y HN -0.079 nan 8.280 nan 0.000 0.505 15 W N 0.023 121.361 121.300 0.064 0.000 2.519 15 W HA -0.071 4.591 4.660 0.003 0.000 0.266 15 W C 2.659 179.160 176.519 -0.031 0.000 1.253 15 W CA 1.216 58.561 57.345 0.000 0.000 1.274 15 W CB -0.421 29.186 29.460 0.245 0.000 1.114 15 W HN -0.042 nan 8.180 nan 0.000 0.596 16 S N 0.113 115.924 115.700 0.185 0.000 2.368 16 S HA -0.253 4.219 4.470 0.003 0.000 0.225 16 S C 1.646 176.209 174.600 -0.061 0.000 1.030 16 S CA 1.411 59.645 58.200 0.055 0.000 0.999 16 S CB -0.451 62.792 63.200 0.070 0.000 0.844 16 S HN 0.393 nan 8.310 nan 0.000 0.459 17 Q N 0.338 120.091 119.800 -0.078 0.000 2.096 17 Q HA -0.106 4.236 4.340 0.003 0.000 0.204 17 Q C 2.270 178.173 176.000 -0.161 0.000 0.982 17 Q CA 1.476 57.228 55.803 -0.086 0.000 0.850 17 Q CB -0.349 28.320 28.738 -0.116 0.000 0.901 17 Q HN 0.368 nan 8.270 nan 0.000 0.422 18 V N 0.866 120.604 119.914 -0.293 0.000 2.295 18 V HA -0.286 3.836 4.120 0.003 0.000 0.246 18 V C 2.171 178.029 176.094 -0.393 0.000 1.049 18 V CA 2.168 64.294 62.300 -0.289 0.000 1.024 18 V CB -0.607 31.125 31.823 -0.151 0.000 0.648 18 V HN 0.433 nan 8.190 nan 0.000 0.447 19 E N -0.063 119.759 120.200 -0.630 0.000 2.058 19 E HA -0.341 4.011 4.350 0.003 0.000 0.194 19 E C 2.292 178.593 176.600 -0.497 0.000 0.997 19 E CA 1.850 57.634 56.400 -1.027 0.000 0.801 19 E CB -0.156 28.884 29.700 -1.099 0.000 0.746 19 E HN 0.663 nan 8.360 nan 0.000 0.450 20 Q N -0.316 119.308 119.800 -0.293 0.000 2.152 20 Q HA -0.169 4.172 4.340 0.003 0.000 0.206 20 Q C 1.967 177.804 176.000 -0.272 0.000 0.985 20 Q CA 1.976 57.691 55.803 -0.145 0.000 0.863 20 Q CB -0.405 28.349 28.738 0.026 0.000 0.904 20 Q HN 0.402 nan 8.270 nan 0.000 0.422 21 G N -0.365 108.137 108.800 -0.497 0.000 2.453 21 G HA2 -0.245 3.717 3.960 0.003 0.000 0.215 21 G HA3 -0.245 3.717 3.960 0.003 0.000 0.215 21 G C 1.402 175.991 174.900 -0.518 0.000 1.201 21 G CA 1.096 45.707 45.100 -0.814 0.000 0.784 21 G HN 0.302 nan 8.290 nan 0.000 0.545 22 V N 1.200 120.878 119.914 -0.393 0.000 2.250 22 V HA -0.326 3.796 4.120 0.003 0.000 0.253 22 V C 2.796 178.709 176.094 -0.302 0.000 1.065 22 V CA 2.699 64.818 62.300 -0.302 0.000 1.039 22 V CB -0.705 30.977 31.823 -0.236 0.000 0.647 22 V HN 0.381 nan 8.190 nan 0.000 0.446 23 K N 0.306 120.545 120.400 -0.269 0.000 1.991 23 K HA -0.177 4.145 4.320 0.003 0.000 0.212 23 K C 2.345 178.812 176.600 -0.222 0.000 1.049 23 K CA 1.737 57.907 56.287 -0.195 0.000 0.932 23 K CB -0.634 31.782 32.500 -0.139 0.000 0.717 23 K HN 0.482 nan 8.250 nan 0.000 0.441 24 A N 1.321 123.998 122.820 -0.238 0.000 1.940 24 A HA -0.159 4.163 4.320 0.003 0.000 0.219 24 A C 2.329 179.653 177.584 -0.432 0.000 1.176 24 A CA 1.968 53.896 52.037 -0.183 0.000 0.631 24 A CB -0.804 18.214 19.000 0.029 0.000 0.814 24 A HN 0.375 nan 8.150 nan 0.000 0.446 25 A N -0.411 121.894 122.820 -0.859 0.000 1.835 25 A HA 0.152 4.473 4.320 0.003 0.000 0.215 25 A C 2.531 179.776 177.584 -0.564 0.000 1.199 25 A CA 1.970 53.282 52.037 -1.208 0.000 0.615 25 A CB -1.651 16.655 19.000 -1.156 0.000 0.838 25 A HN 0.864 nan 8.150 nan 0.000 0.444 26 G N -0.205 108.359 108.800 -0.394 0.000 2.547 26 G HA2 -0.391 3.570 3.960 0.003 0.000 0.221 26 G HA3 -0.391 3.570 3.960 0.003 0.000 0.221 26 G C 1.654 176.431 174.900 -0.206 0.000 1.140 26 G CA 1.687 46.636 45.100 -0.253 0.000 0.760 26 G HN 0.651 nan 8.290 nan 0.000 0.583 27 K N 0.599 120.888 120.400 -0.183 0.000 2.026 27 K HA 0.063 4.384 4.320 0.003 0.000 0.208 27 K C 2.776 179.303 176.600 -0.122 0.000 1.048 27 K CA 1.483 57.697 56.287 -0.122 0.000 0.929 27 K CB -0.406 32.042 32.500 -0.087 0.000 0.713 27 K HN 0.214 nan 8.250 nan 0.000 0.439 28 A N 0.674 123.407 122.820 -0.145 0.000 2.019 28 A HA -0.060 4.261 4.320 0.003 0.000 0.219 28 A C 1.982 179.471 177.584 -0.158 0.000 1.164 28 A CA 1.184 53.160 52.037 -0.102 0.000 0.644 28 A CB -0.337 18.649 19.000 -0.024 0.000 0.805 28 A HN 0.364 nan 8.150 nan 0.000 0.449 29 L N -1.788 119.273 121.223 -0.270 0.000 2.463 29 L HA 0.244 4.585 4.340 0.003 0.000 0.219 29 L C 1.293 177.978 176.870 -0.309 0.000 1.088 29 L CA 0.505 55.081 54.840 -0.440 0.000 0.849 29 L CB -0.056 41.505 42.059 -0.830 0.000 1.012 29 L HN 0.553 nan 8.230 nan 0.000 0.468 30 G N 1.466 110.154 108.800 -0.186 0.000 2.546 30 G HA2 -0.151 3.811 3.960 0.003 0.000 0.285 30 G HA3 -0.151 3.811 3.960 0.003 0.000 0.285 30 G C -0.684 174.186 174.900 -0.050 0.000 1.105 30 G CA 0.275 45.322 45.100 -0.087 0.000 1.189 30 G HN 0.151 nan 8.290 nan 0.000 0.534 31 V N 0.843 120.715 119.914 -0.070 0.000 2.924 31 V HA 0.573 4.695 4.120 0.003 0.000 0.300 31 V C -1.008 175.061 176.094 -0.040 0.000 1.227 31 V CA -1.046 61.242 62.300 -0.020 0.000 0.954 31 V CB 1.996 33.828 31.823 0.014 0.000 1.055 31 V HN 0.370 nan 8.190 nan 0.000 0.429 32 D N 3.438 123.826 120.400 -0.020 0.000 2.341 32 D HA 0.528 5.169 4.640 0.003 0.000 0.245 32 D C 0.047 176.324 176.300 -0.037 0.000 1.106 32 D CA 0.373 54.358 54.000 -0.025 0.000 0.905 32 D CB 1.767 42.560 40.800 -0.012 0.000 1.202 32 D HN 0.872 nan 8.370 nan 0.000 0.426 33 T N -1.224 113.311 114.554 -0.031 0.000 2.841 33 T HA 0.518 4.869 4.350 0.003 0.000 0.285 33 T C -0.234 174.477 174.700 0.018 0.000 0.991 33 T CA -1.092 60.991 62.100 -0.028 0.000 0.966 33 T CB 1.648 70.496 68.868 -0.033 0.000 0.962 33 T HN -0.049 nan 8.240 nan 0.000 0.438 34 K N 2.680 123.071 120.400 -0.014 0.000 2.347 34 K HA 0.521 4.842 4.320 0.003 0.000 0.262 34 K C -1.314 175.424 176.600 0.230 0.000 1.052 34 K CA -0.714 55.626 56.287 0.089 0.000 0.946 34 K CB 0.375 32.862 32.500 -0.023 0.000 1.220 34 K HN 0.666 nan 8.250 nan 0.000 0.450 35 F N 4.284 124.322 119.950 0.145 0.000 2.404 35 F HA 0.566 5.095 4.527 0.003 0.000 0.339 35 F C -1.022 174.947 175.800 0.283 0.000 1.105 35 F CA -0.900 57.202 58.000 0.171 0.000 1.087 35 F CB 0.598 39.650 39.000 0.087 0.000 1.143 35 F HN 0.443 nan 8.300 nan 0.000 0.491 36 F N 7.595 127.144 119.950 -0.668 0.000 2.607 36 F HA 0.566 5.095 4.527 0.003 0.000 0.322 36 F C -2.007 173.370 175.800 -0.706 0.000 1.176 36 F CA -0.938 56.749 58.000 -0.523 0.000 0.977 36 F CB 1.165 40.031 39.000 -0.224 0.000 1.242 36 F HN 0.367 nan 8.300 nan 0.000 0.465 37 V N 4.160 123.231 119.914 -1.404 0.000 2.540 37 V HA 0.760 4.882 4.120 0.003 0.000 0.302 37 V C -2.761 172.647 176.094 -1.145 0.000 1.035 37 V CA -2.486 59.010 62.300 -1.340 0.000 0.873 37 V CB 1.350 32.676 31.823 -0.828 0.000 0.992 37 V HN 0.635 nan 8.190 nan 0.000 0.428 38 P HA 0.193 nan 4.420 nan 0.000 0.271 38 P C 0.421 177.618 177.300 -0.172 0.000 1.233 38 P CA -0.127 62.748 63.100 -0.375 0.000 0.789 38 P CB 0.600 32.167 31.700 -0.221 0.000 0.951 39 Q N 0.853 120.627 119.800 -0.043 0.000 1.984 39 Q HA -0.065 4.276 4.340 0.003 0.000 0.196 39 Q C 0.444 176.448 176.000 0.006 0.000 0.975 39 Q CA 1.603 57.406 55.803 -0.000 0.000 0.827 39 Q CB -0.499 28.252 28.738 0.021 0.000 0.894 39 Q HN 0.572 nan 8.270 nan 0.000 0.438 40 K N 0.957 121.355 120.400 -0.003 0.000 2.213 40 K HA 0.388 4.709 4.320 0.003 0.000 0.270 40 K C -0.146 176.444 176.600 -0.017 0.000 1.002 40 K CA -0.517 55.764 56.287 -0.009 0.000 0.868 40 K CB 1.143 33.635 32.500 -0.014 0.000 1.093 40 K HN 0.134 nan 8.250 nan 0.000 0.454 41 C N 1.788 121.081 119.300 -0.010 0.000 2.677 41 C HA 0.227 4.689 4.460 0.003 0.000 0.398 41 C C -0.382 174.602 174.990 -0.011 0.000 1.378 41 C CA -0.638 58.373 59.018 -0.013 0.000 1.543 41 C CB -1.705 26.055 27.740 0.034 0.000 2.356 41 C HN 0.867 nan 8.230 nan 0.000 0.609 42 D N 2.714 123.105 120.400 -0.014 0.000 2.593 42 D HA 0.310 4.952 4.640 0.003 0.000 0.251 42 D C 0.580 176.881 176.300 0.002 0.000 1.140 42 D CA -0.789 53.209 54.000 -0.004 0.000 0.855 42 D CB 1.080 41.880 40.800 -0.001 0.000 1.267 42 D HN 0.462 nan 8.370 nan 0.000 0.532 43 I N 4.163 124.737 120.570 0.006 0.000 2.300 43 I HA -0.253 3.919 4.170 0.003 0.000 0.252 43 I C 1.247 177.370 176.117 0.011 0.000 1.119 43 I CA 1.695 63.002 61.300 0.012 0.000 1.384 43 I CB -0.255 37.754 38.000 0.015 0.000 1.062 43 I HN 0.451 nan 8.210 nan 0.000 0.426 44 N N 0.733 119.436 118.700 0.006 0.000 2.171 44 N HA -0.070 4.672 4.740 0.003 0.000 0.184 44 N C 1.936 177.447 175.510 0.002 0.000 1.021 44 N CA 1.400 54.450 53.050 -0.000 0.000 0.854 44 N CB -0.265 38.219 38.487 -0.006 0.000 0.994 44 N HN 0.529 nan 8.380 nan 0.000 0.426 45 A N 1.578 124.410 122.820 0.020 0.000 1.903 45 A HA -0.251 4.071 4.320 0.003 0.000 0.219 45 A C 2.182 179.817 177.584 0.084 0.000 1.191 45 A CA 1.611 53.683 52.037 0.059 0.000 0.638 45 A CB -0.790 18.281 19.000 0.118 0.000 0.823 45 A HN 0.380 nan 8.150 nan 0.000 0.451 46 Q N -1.176 118.675 119.800 0.085 0.000 2.050 46 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 46 Q C 2.055 178.071 176.000 0.026 0.000 0.980 46 Q CA 1.502 57.359 55.803 0.090 0.000 0.840 46 Q CB -0.321 28.442 28.738 0.041 0.000 0.898 46 Q HN 0.530 nan 8.270 nan 0.000 0.424 47 L N 0.847 122.074 121.223 0.006 0.000 2.012 47 L HA -0.232 4.110 4.340 0.003 0.000 0.210 47 L C 2.382 179.223 176.870 -0.050 0.000 1.073 47 L CA 1.737 56.571 54.840 -0.011 0.000 0.748 47 L CB -1.037 41.018 42.059 -0.007 0.000 0.891 47 L HN 0.279 nan 8.230 nan 0.000 0.431 48 Q N -1.035 118.724 119.800 -0.069 0.000 1.967 48 Q HA -0.332 4.010 4.340 0.003 0.000 0.210 48 Q C 2.265 178.138 176.000 -0.212 0.000 1.005 48 Q CA 2.585 58.316 55.803 -0.121 0.000 0.862 48 Q CB -0.340 28.324 28.738 -0.124 0.000 0.939 48 Q HN 0.337 nan 8.270 nan 0.000 0.417 49 M N 0.332 119.745 119.600 -0.312 0.000 2.337 49 M HA -0.174 4.308 4.480 0.003 0.000 0.261 49 M C 1.642 177.627 176.300 -0.525 0.000 1.067 49 M CA 1.103 56.047 55.300 -0.594 0.000 1.074 49 M CB -0.326 31.811 32.600 -0.772 0.000 1.395 49 M HN 0.287 nan 8.290 nan 0.000 0.431 50 L N -0.046 121.060 121.223 -0.195 0.000 2.049 50 L HA -0.051 4.291 4.340 0.003 0.000 0.203 50 L C 2.180 179.053 176.870 0.006 0.000 1.074 50 L CA 1.778 56.611 54.840 -0.011 0.000 0.749 50 L CB -1.002 41.079 42.059 0.037 0.000 0.907 50 L HN 0.289 nan 8.230 nan 0.000 0.439 51 E N -0.647 119.529 120.200 -0.040 0.000 2.070 51 E HA -0.274 4.077 4.350 0.003 0.000 0.197 51 E C 2.260 178.835 176.600 -0.041 0.000 1.004 51 E CA 1.541 57.923 56.400 -0.030 0.000 0.805 51 E CB -0.726 28.946 29.700 -0.047 0.000 0.744 51 E HN 0.507 nan 8.360 nan 0.000 0.451 52 S N 0.027 115.653 115.700 -0.125 0.000 2.368 52 S HA -0.184 4.288 4.470 0.003 0.000 0.226 52 S C 1.843 176.438 174.600 -0.008 0.000 1.044 52 S CA 1.237 59.351 58.200 -0.144 0.000 1.062 52 S CB -0.267 62.737 63.200 -0.326 0.000 0.931 52 S HN 0.129 nan 8.310 nan 0.000 0.440 53 F N 1.859 121.776 119.950 -0.056 0.000 2.102 53 F HA 0.012 4.541 4.527 0.003 0.000 0.298 53 F C 2.256 178.045 175.800 -0.020 0.000 1.105 53 F CA 0.391 58.371 58.000 -0.033 0.000 1.239 53 F CB -1.079 37.909 39.000 -0.021 0.000 0.991 53 F HN 0.241 nan 8.300 nan 0.000 0.474 54 I N -0.202 120.477 120.570 0.182 0.000 2.151 54 I HA -0.377 3.794 4.170 0.003 0.000 0.243 54 I C 2.623 178.781 176.117 0.068 0.000 1.080 54 I CA 1.444 62.801 61.300 0.095 0.000 1.339 54 I CB -1.083 36.952 38.000 0.058 0.000 1.039 54 I HN 0.085 nan 8.210 nan 0.000 0.409 55 A N 0.777 123.631 122.820 0.056 0.000 1.865 55 A HA -0.249 4.073 4.320 0.003 0.000 0.217 55 A C 2.122 179.730 177.584 0.041 0.000 1.191 55 A CA 1.868 53.925 52.037 0.033 0.000 0.623 55 A CB -0.776 18.231 19.000 0.011 0.000 0.826 55 A HN 0.451 nan 8.150 nan 0.000 0.444 56 E N -1.200 119.039 120.200 0.065 0.000 2.455 56 E HA 0.139 4.490 4.350 0.003 0.000 0.202 56 E C 1.010 177.636 176.600 0.044 0.000 1.045 56 E CA 0.432 56.868 56.400 0.060 0.000 0.872 56 E CB -0.370 29.387 29.700 0.096 0.000 0.792 56 E HN 0.833 nan 8.360 nan 0.000 0.542 57 G N 1.304 110.129 108.800 0.043 0.000 2.272 57 G HA2 -0.288 3.674 3.960 0.003 0.000 0.280 57 G HA3 -0.288 3.674 3.960 0.003 0.000 0.280 57 G C 0.414 175.321 174.900 0.013 0.000 1.067 57 G CA 0.154 45.269 45.100 0.026 0.000 0.902 57 G HN 0.396 nan 8.290 nan 0.000 0.500 58 V N -2.332 117.588 119.914 0.010 0.000 2.901 58 V HA 0.297 4.419 4.120 0.003 0.000 0.307 58 V C 1.286 177.360 176.094 -0.033 0.000 1.084 58 V CA 0.980 63.253 62.300 -0.045 0.000 1.184 58 V CB 0.696 32.433 31.823 -0.143 0.000 0.941 58 V HN 0.311 nan 8.190 nan 0.000 0.493 59 N N 2.414 121.090 118.700 -0.040 0.000 2.416 59 N HA 0.392 5.134 4.740 0.003 0.000 0.177 59 N C 0.515 176.017 175.510 -0.012 0.000 1.036 59 N CA 0.861 53.899 53.050 -0.020 0.000 0.901 59 N CB 0.299 38.777 38.487 -0.015 0.000 0.976 59 N HN 1.127 nan 8.380 nan 0.000 0.444 60 G N -0.171 108.610 108.800 -0.031 0.000 2.702 60 G HA2 0.582 4.543 3.960 0.003 0.000 0.296 60 G HA3 0.582 4.543 3.960 0.003 0.000 0.296 60 G C -1.806 173.070 174.900 -0.040 0.000 1.463 60 G CA -0.652 44.442 45.100 -0.010 0.000 0.890 60 G HN -0.018 nan 8.290 nan 0.000 0.534 61 I N 0.949 121.516 120.570 -0.005 0.000 2.499 61 I HA 0.620 4.792 4.170 0.003 0.000 0.288 61 I C 0.188 176.331 176.117 0.044 0.000 1.048 61 I CA -0.974 60.327 61.300 0.001 0.000 1.062 61 I CB 2.379 40.402 38.000 0.038 0.000 1.238 61 I HN 0.669 nan 8.210 nan 0.000 0.426 62 A N 7.644 130.501 122.820 0.062 0.000 2.267 62 A HA 0.786 5.107 4.320 0.003 0.000 0.315 62 A C -0.880 176.782 177.584 0.130 0.000 1.297 62 A CA -0.404 51.692 52.037 0.097 0.000 0.865 62 A CB 0.795 19.855 19.000 0.100 0.000 1.165 62 A HN 0.756 nan 8.150 nan 0.000 0.513 63 I N 1.817 122.466 120.570 0.132 0.000 2.740 63 I HA 0.738 4.910 4.170 0.003 0.000 0.303 63 I C 0.115 176.331 176.117 0.165 0.000 1.044 63 I CA -0.976 60.405 61.300 0.135 0.000 1.064 63 I CB 2.162 40.231 38.000 0.114 0.000 1.249 63 I HN 0.579 nan 8.210 nan 0.000 0.433 64 A N 7.199 130.116 122.820 0.161 0.000 2.937 64 A HA 0.574 4.896 4.320 0.003 0.000 0.338 64 A C -2.544 175.137 177.584 0.162 0.000 1.273 64 A CA -1.562 50.612 52.037 0.229 0.000 0.937 64 A CB -0.531 18.709 19.000 0.400 0.000 1.133 64 A HN 0.431 nan 8.150 nan 0.000 0.491 65 P HA 0.001 nan 4.420 nan 0.000 0.255 65 P C 0.925 178.289 177.300 0.106 0.000 1.173 65 P CA 0.679 63.840 63.100 0.102 0.000 0.780 65 P CB 0.659 32.416 31.700 0.095 0.000 0.758 66 S N 1.242 116.991 115.700 0.082 0.000 2.447 66 S HA -0.086 4.385 4.470 0.003 0.000 0.233 66 S C 0.775 175.417 174.600 0.070 0.000 1.006 66 S CA 1.058 59.311 58.200 0.088 0.000 0.957 66 S CB -0.216 63.020 63.200 0.060 0.000 0.773 66 S HN 0.535 nan 8.310 nan 0.000 0.507 67 D N -0.286 120.147 120.400 0.055 0.000 2.620 67 D HA 0.270 4.912 4.640 0.003 0.000 0.252 67 D C -2.499 173.828 176.300 0.045 0.000 1.207 67 D CA -2.131 51.895 54.000 0.044 0.000 0.884 67 D CB 2.019 42.837 40.800 0.030 0.000 1.262 67 D HN -0.153 nan 8.370 nan 0.000 0.552 68 P HA -0.078 nan 4.420 nan 0.000 0.217 68 P C 1.151 178.470 177.300 0.032 0.000 1.150 68 P CA 1.307 64.433 63.100 0.043 0.000 0.832 68 P CB 0.394 32.116 31.700 0.037 0.000 0.787 69 T N -0.752 113.818 114.554 0.026 0.000 2.770 69 T HA -0.012 4.340 4.350 0.003 0.000 0.258 69 T C 2.025 176.736 174.700 0.018 0.000 1.039 69 T CA 1.235 63.347 62.100 0.020 0.000 1.143 69 T CB -1.208 67.670 68.868 0.016 0.000 0.866 69 T HN -0.008 nan 8.240 nan 0.000 0.428 70 A N 2.032 124.863 122.820 0.019 0.000 1.948 70 A HA -0.104 4.217 4.320 0.003 0.000 0.220 70 A C 2.664 180.258 177.584 0.017 0.000 1.177 70 A CA 2.082 54.128 52.037 0.016 0.000 0.636 70 A CB -1.235 17.774 19.000 0.015 0.000 0.815 70 A HN 0.565 nan 8.150 nan 0.000 0.449 71 V N -1.922 118.006 119.914 0.023 0.000 2.809 71 V HA -0.136 3.985 4.120 0.003 0.000 0.256 71 V C 2.064 178.170 176.094 0.020 0.000 1.080 71 V CA 1.364 63.680 62.300 0.026 0.000 1.102 71 V CB -0.938 30.907 31.823 0.037 0.000 0.705 71 V HN 0.508 nan 8.190 nan 0.000 0.475 72 I N 0.914 121.494 120.570 0.017 0.000 2.065 72 I HA -0.208 3.963 4.170 0.003 0.000 0.236 72 I C 0.326 176.447 176.117 0.007 0.000 1.028 72 I CA 2.592 63.899 61.300 0.012 0.000 1.299 72 I CB -1.993 36.014 38.000 0.012 0.000 1.015 72 I HN 0.359 nan 8.210 nan 0.000 0.396 73 P HA -0.146 nan 4.420 nan 0.000 0.215 73 P C 1.615 178.918 177.300 0.005 0.000 1.157 73 P CA 1.873 64.976 63.100 0.005 0.000 0.874 73 P CB -0.289 31.414 31.700 0.005 0.000 0.790 74 T N -0.698 113.861 114.554 0.007 0.000 2.849 74 T HA -0.111 4.240 4.350 0.003 0.000 0.270 74 T C 1.767 176.473 174.700 0.011 0.000 1.066 74 T CA 1.050 63.156 62.100 0.010 0.000 1.130 74 T CB -0.772 68.104 68.868 0.013 0.000 0.864 74 T HN 0.121 nan 8.240 nan 0.000 0.481 75 I N 0.179 120.753 120.570 0.006 0.000 2.400 75 I HA -0.024 4.148 4.170 0.003 0.000 0.248 75 I C 2.719 178.823 176.117 -0.021 0.000 1.109 75 I CA 0.700 61.997 61.300 -0.005 0.000 1.425 75 I CB -0.249 37.746 38.000 -0.009 0.000 1.094 75 I HN 0.036 nan 8.210 nan 0.000 0.425 76 K N 1.971 122.362 120.400 -0.016 0.000 2.152 76 K HA -0.241 4.081 4.320 0.003 0.000 0.206 76 K C 2.005 178.600 176.600 -0.008 0.000 1.048 76 K CA 1.599 57.877 56.287 -0.016 0.000 0.933 76 K CB -0.104 32.392 32.500 -0.005 0.000 0.721 76 K HN 0.264 nan 8.250 nan 0.000 0.447 77 K N -0.069 120.330 120.400 -0.001 0.000 2.031 77 K HA -0.051 4.271 4.320 0.003 0.000 0.205 77 K C 2.031 178.634 176.600 0.006 0.000 1.049 77 K CA 1.169 57.459 56.287 0.004 0.000 0.939 77 K CB -0.225 32.279 32.500 0.007 0.000 0.717 77 K HN 0.060 nan 8.250 nan 0.000 0.438 78 A N 1.773 124.597 122.820 0.007 0.000 1.892 78 A HA -0.191 4.131 4.320 0.003 0.000 0.218 78 A C 2.179 179.766 177.584 0.005 0.000 1.188 78 A CA 1.819 53.863 52.037 0.012 0.000 0.631 78 A CB -0.921 18.089 19.000 0.016 0.000 0.822 78 A HN 0.371 nan 8.150 nan 0.000 0.447 79 L N -0.937 120.277 121.223 -0.016 0.000 2.013 79 L HA -0.272 4.070 4.340 0.003 0.000 0.212 79 L C 2.648 179.530 176.870 0.020 0.000 1.073 79 L CA 1.971 56.802 54.840 -0.015 0.000 0.753 79 L CB -0.764 41.257 42.059 -0.064 0.000 0.890 79 L HN 0.495 nan 8.230 nan 0.000 0.432 80 E N -0.158 120.051 120.200 0.014 0.000 2.070 80 E HA -0.243 4.109 4.350 0.003 0.000 0.197 80 E C 2.105 178.718 176.600 0.022 0.000 1.004 80 E CA 1.340 57.752 56.400 0.020 0.000 0.805 80 E CB -0.113 29.595 29.700 0.014 0.000 0.744 80 E HN 0.417 nan 8.360 nan 0.000 0.451 81 M N -0.604 119.008 119.600 0.019 0.000 2.706 81 M HA 0.006 4.487 4.480 0.003 0.000 0.251 81 M C 1.157 177.471 176.300 0.024 0.000 1.070 81 M CA 1.145 56.456 55.300 0.020 0.000 1.073 81 M CB -0.693 31.918 32.600 0.019 0.000 1.449 81 M HN 0.273 nan 8.290 nan 0.000 0.531 82 G N 2.238 111.057 108.800 0.032 0.000 2.256 82 G HA2 -0.230 3.731 3.960 0.003 0.000 0.272 82 G HA3 -0.230 3.731 3.960 0.003 0.000 0.272 82 G C -0.129 174.797 174.900 0.044 0.000 1.076 82 G CA -0.195 44.931 45.100 0.042 0.000 0.882 82 G HN 0.529 nan 8.290 nan 0.000 0.497 83 I N 0.635 121.230 120.570 0.043 0.000 2.354 83 I HA 0.270 4.441 4.170 0.003 0.000 0.286 83 I C -2.215 173.934 176.117 0.053 0.000 1.007 83 I CA -2.533 58.791 61.300 0.040 0.000 1.167 83 I CB 2.085 40.101 38.000 0.026 0.000 1.320 83 I HN -0.146 nan 8.210 nan 0.000 0.458 84 P HA 0.089 nan 4.420 nan 0.000 0.267 84 P C -0.733 176.609 177.300 0.069 0.000 1.209 84 P CA 0.078 63.282 63.100 0.174 0.000 0.763 84 P CB 0.690 32.502 31.700 0.188 0.000 0.816 85 V N 5.066 124.955 119.914 -0.042 0.000 2.604 85 V HA 0.568 4.690 4.120 0.003 0.000 0.305 85 V C 0.391 176.470 176.094 -0.025 0.000 1.043 85 V CA -0.632 61.640 62.300 -0.046 0.000 0.888 85 V CB 2.185 33.955 31.823 -0.089 0.000 0.995 85 V HN 0.436 nan 8.190 nan 0.000 0.429 86 V N 1.667 121.612 119.914 0.052 0.000 3.141 86 V HA 0.974 5.095 4.120 0.003 0.000 0.312 86 V C -0.230 175.930 176.094 0.109 0.000 1.157 86 V CA -0.368 61.989 62.300 0.096 0.000 1.041 86 V CB 2.335 34.227 31.823 0.116 0.000 1.071 86 V HN 0.934 nan 8.190 nan 0.000 0.441 87 T N 0.640 115.285 114.554 0.152 0.000 2.940 87 T HA 0.888 5.240 4.350 0.003 0.000 0.288 87 T C -0.506 174.281 174.700 0.144 0.000 1.045 87 T CA -0.410 61.804 62.100 0.191 0.000 1.018 87 T CB 1.647 70.690 68.868 0.292 0.000 1.151 87 T HN 1.990 nan 8.240 nan 0.000 0.529 88 L N -1.286 120.040 121.223 0.172 0.000 2.582 88 L HA 0.683 5.024 4.340 0.003 0.000 0.257 88 L C 0.013 176.999 176.870 0.194 0.000 0.974 88 L CA -0.713 54.166 54.840 0.065 0.000 0.851 88 L CB 1.631 43.743 42.059 0.089 0.000 1.424 88 L HN 0.866 nan 8.230 nan 0.000 0.412 89 D N -0.110 120.352 120.400 0.104 0.000 3.324 89 D HA -0.273 4.369 4.640 0.003 0.000 0.183 89 D C 0.257 176.747 176.300 0.315 0.000 1.646 89 D CA 2.576 56.688 54.000 0.187 0.000 2.139 89 D CB -0.699 40.224 40.800 0.205 0.000 1.346 89 D HN 1.238 nan 8.370 nan 0.000 0.405 90 T N -1.307 113.490 114.554 0.406 0.000 2.868 90 T HA 0.518 4.869 4.350 0.003 0.000 0.306 90 T C -2.146 172.772 174.700 0.364 0.000 1.224 90 T CA -0.267 62.048 62.100 0.358 0.000 1.012 90 T CB 1.890 70.895 68.868 0.228 0.000 1.221 90 T HN 0.185 nan 8.240 nan 0.000 0.499 91 D N 0.283 120.776 120.400 0.154 0.000 2.350 91 D HA 0.598 5.239 4.640 0.003 0.000 0.238 91 D C -1.191 175.144 176.300 0.059 0.000 0.989 91 D CA -0.198 53.851 54.000 0.082 0.000 0.921 91 D CB 2.273 42.903 40.800 -0.283 0.000 1.297 91 D HN 0.420 nan 8.370 nan 0.000 0.490 92 S N 2.259 118.002 115.700 0.072 0.000 2.399 92 S HA 0.411 4.883 4.470 0.003 0.000 0.215 92 S C -2.097 172.524 174.600 0.036 0.000 1.456 92 S CA -1.334 56.894 58.200 0.047 0.000 1.199 92 S CB 1.017 64.250 63.200 0.055 0.000 1.063 92 S HN 0.209 nan 8.310 nan 0.000 0.476 93 P HA -0.053 nan 4.420 nan 0.000 0.216 93 P C 0.330 177.647 177.300 0.028 0.000 1.150 93 P CA 1.170 64.280 63.100 0.016 0.000 0.837 93 P CB 0.115 31.809 31.700 -0.008 0.000 0.786 94 D N -1.597 118.815 120.400 0.021 0.000 2.340 94 D HA 0.000 4.642 4.640 0.003 0.000 0.217 94 D C 1.684 177.994 176.300 0.017 0.000 1.081 94 D CA 0.426 54.439 54.000 0.021 0.000 0.842 94 D CB -0.366 40.443 40.800 0.016 0.000 0.934 94 D HN 0.227 nan 8.370 nan 0.000 0.511 95 S N 0.297 116.007 115.700 0.017 0.000 2.399 95 S HA -0.035 4.437 4.470 0.003 0.000 0.231 95 S C 1.924 176.515 174.600 -0.015 0.000 1.022 95 S CA 1.458 59.662 58.200 0.006 0.000 0.983 95 S CB -0.232 62.976 63.200 0.014 0.000 0.803 95 S HN 0.349 nan 8.310 nan 0.000 0.480 96 G N 1.174 109.965 108.800 -0.015 0.000 2.179 96 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 96 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 96 G C 0.150 174.957 174.900 -0.155 0.000 0.990 96 G CA -0.064 45.007 45.100 -0.048 0.000 0.646 96 G HN 0.997 nan 8.290 nan 0.000 0.517 97 R N -0.610 119.818 120.500 -0.120 0.000 2.873 97 R HA 0.410 4.751 4.340 0.003 0.000 0.267 97 R C 0.935 177.181 176.300 -0.090 0.000 1.009 97 R CA 0.702 56.700 56.100 -0.170 0.000 1.152 97 R CB 0.063 30.358 30.300 -0.008 0.000 1.047 97 R HN 0.293 nan 8.270 nan 0.000 0.470 98 Y N -0.080 120.269 120.300 0.083 0.000 2.343 98 Y HA 0.206 4.758 4.550 0.003 0.000 0.294 98 Y C 0.411 176.384 175.900 0.121 0.000 1.122 98 Y CA 0.058 58.199 58.100 0.068 0.000 1.173 98 Y CB 0.912 39.370 38.460 -0.003 0.000 1.077 98 Y HN 0.186 nan 8.280 nan 0.000 0.542 99 V N -1.339 118.743 119.914 0.281 0.000 3.078 99 V HA 0.204 4.325 4.120 0.003 0.000 0.311 99 V C -1.653 174.600 176.094 0.266 0.000 1.138 99 V CA -1.352 61.109 62.300 0.269 0.000 1.007 99 V CB 2.252 34.193 31.823 0.196 0.000 1.045 99 V HN 0.029 nan 8.190 nan 0.000 0.432 100 Y N 3.470 123.860 120.300 0.150 0.000 2.331 100 Y HA 0.712 5.263 4.550 0.003 0.000 0.338 100 Y C -0.436 175.536 175.900 0.120 0.000 0.976 100 Y CA -0.675 57.500 58.100 0.125 0.000 1.137 100 Y CB 1.213 39.740 38.460 0.113 0.000 1.172 100 Y HN 0.546 nan 8.280 nan 0.000 0.478 101 I N 7.843 128.115 120.570 -0.497 0.000 2.388 101 I HA 0.618 4.790 4.170 0.003 0.000 0.281 101 I C 0.322 176.031 176.117 -0.681 0.000 1.046 101 I CA -0.204 60.841 61.300 -0.425 0.000 1.187 101 I CB 0.471 38.384 38.000 -0.145 0.000 1.351 101 I HN 0.871 nan 8.210 nan 0.000 0.472 102 G N 3.638 111.969 108.800 -0.781 0.000 2.578 102 G HA2 0.358 4.320 3.960 0.003 0.000 0.302 102 G HA3 0.358 4.320 3.960 0.003 0.000 0.302 102 G C -1.105 173.787 174.900 -0.012 0.000 1.243 102 G CA -0.317 44.541 45.100 -0.403 0.000 0.843 102 G HN 0.239 nan 8.290 nan 0.000 0.486 103 T N 0.893 115.553 114.554 0.177 0.000 2.922 103 T HA 0.420 4.771 4.350 0.003 0.000 0.285 103 T C -0.664 174.222 174.700 0.311 0.000 1.005 103 T CA -0.113 62.121 62.100 0.223 0.000 1.061 103 T CB 1.438 70.439 68.868 0.220 0.000 1.007 103 T HN 0.392 nan 8.240 nan 0.000 0.502 104 D N 2.072 122.622 120.400 0.251 0.000 2.402 104 D HA 0.101 4.743 4.640 0.003 0.000 0.235 104 D C 0.833 177.289 176.300 0.260 0.000 1.226 104 D CA -0.118 54.028 54.000 0.244 0.000 0.918 104 D CB 0.200 41.116 40.800 0.194 0.000 1.043 104 D HN 0.302 nan 8.370 nan 0.000 0.506 105 N N 2.709 121.565 118.700 0.261 0.000 2.106 105 N HA -0.208 4.533 4.740 0.003 0.000 0.188 105 N C 1.512 177.199 175.510 0.295 0.000 1.029 105 N CA 0.769 53.978 53.050 0.266 0.000 0.848 105 N CB -0.391 38.212 38.487 0.193 0.000 1.007 105 N HN 0.545 nan 8.380 nan 0.000 0.423 106 Y N 2.442 122.843 120.300 0.169 0.000 2.097 106 Y HA -0.236 4.315 4.550 0.003 0.000 0.282 106 Y C 2.499 178.534 175.900 0.225 0.000 1.152 106 Y CA 1.772 59.983 58.100 0.185 0.000 1.136 106 Y CB -0.263 38.275 38.460 0.130 0.000 0.975 106 Y HN 0.015 nan 8.280 nan 0.000 0.498 107 Q N 0.117 120.109 119.800 0.319 0.000 2.112 107 Q HA -0.255 4.087 4.340 0.003 0.000 0.206 107 Q C 2.515 178.618 176.000 0.172 0.000 0.987 107 Q CA 1.752 57.680 55.803 0.209 0.000 0.858 107 Q CB -1.018 27.826 28.738 0.175 0.000 0.905 107 Q HN 0.648 nan 8.270 nan 0.000 0.420 108 A N 0.441 123.391 122.820 0.216 0.000 1.898 108 A HA -0.045 4.276 4.320 0.003 0.000 0.216 108 A C 2.370 180.127 177.584 0.288 0.000 1.181 108 A CA 1.750 53.922 52.037 0.225 0.000 0.620 108 A CB -1.048 18.148 19.000 0.327 0.000 0.819 108 A HN 0.454 nan 8.150 nan 0.000 0.442 109 G N -1.673 107.338 108.800 0.351 0.000 2.421 109 G HA2 -0.266 3.695 3.960 0.003 0.000 0.216 109 G HA3 -0.266 3.695 3.960 0.003 0.000 0.216 109 G C 1.529 176.492 174.900 0.106 0.000 1.171 109 G CA 1.261 46.565 45.100 0.340 0.000 0.775 109 G HN 0.495 nan 8.290 nan 0.000 0.543 110 Y N 1.900 122.096 120.300 -0.174 0.000 2.030 110 Y HA -0.226 4.326 4.550 0.003 0.000 0.274 110 Y C 3.326 179.155 175.900 -0.118 0.000 1.153 110 Y CA 2.459 60.423 58.100 -0.227 0.000 1.115 110 Y CB -0.707 37.587 38.460 -0.276 0.000 0.969 110 Y HN 0.226 nan 8.280 nan 0.000 0.488 111 T N 0.444 115.124 114.554 0.210 0.000 2.649 111 T HA -0.352 3.999 4.350 0.003 0.000 0.268 111 T C 2.026 176.740 174.700 0.023 0.000 1.036 111 T CA 1.833 64.002 62.100 0.115 0.000 1.157 111 T CB -0.973 67.939 68.868 0.074 0.000 0.861 111 T HN 0.520 nan 8.240 nan 0.000 0.445 112 A N 1.311 124.150 122.820 0.031 0.000 1.933 112 A HA 0.131 4.452 4.320 0.003 0.000 0.218 112 A C 2.673 180.229 177.584 -0.047 0.000 1.175 112 A CA 1.874 53.933 52.037 0.037 0.000 0.628 112 A CB -1.389 17.727 19.000 0.193 0.000 0.814 112 A HN 0.533 nan 8.150 nan 0.000 0.444 113 G N 0.016 108.700 108.800 -0.194 0.000 2.446 113 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 113 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 113 G C 1.534 176.178 174.900 -0.427 0.000 1.168 113 G CA 1.056 45.807 45.100 -0.583 0.000 0.771 113 G HN 0.439 nan 8.290 nan 0.000 0.551 114 L N 0.490 121.538 121.223 -0.291 0.000 2.079 114 L HA -0.109 4.233 4.340 0.003 0.000 0.210 114 L C 2.877 179.682 176.870 -0.109 0.000 1.081 114 L CA 0.630 55.369 54.840 -0.168 0.000 0.752 114 L CB -0.493 41.541 42.059 -0.041 0.000 0.896 114 L HN 0.172 nan 8.230 nan 0.000 0.433 115 I N -0.742 119.783 120.570 -0.075 0.000 2.179 115 I HA -0.311 3.861 4.170 0.003 0.000 0.242 115 I C 2.574 178.671 176.117 -0.033 0.000 1.088 115 I CA 1.504 62.783 61.300 -0.035 0.000 1.357 115 I CB -0.692 37.304 38.000 -0.006 0.000 1.051 115 I HN 0.342 nan 8.210 nan 0.000 0.409 116 M N 1.557 121.134 119.600 -0.038 0.000 2.082 116 M HA -0.269 4.212 4.480 0.003 0.000 0.258 116 M C 2.357 178.616 176.300 -0.068 0.000 1.071 116 M CA 2.050 57.340 55.300 -0.016 0.000 1.103 116 M CB -0.673 31.946 32.600 0.031 0.000 1.307 116 M HN 0.079 nan 8.290 nan 0.000 0.409 117 K N -0.487 119.825 120.400 -0.146 0.000 2.077 117 K HA -0.278 4.044 4.320 0.003 0.000 0.213 117 K C 2.121 178.672 176.600 -0.082 0.000 1.051 117 K CA 2.058 58.262 56.287 -0.140 0.000 0.929 117 K CB -0.456 31.933 32.500 -0.184 0.000 0.715 117 K HN 0.481 nan 8.250 nan 0.000 0.451 118 E N 0.519 120.679 120.200 -0.066 0.000 2.007 118 E HA -0.194 4.158 4.350 0.003 0.000 0.194 118 E C 2.109 178.693 176.600 -0.028 0.000 0.999 118 E CA 1.353 57.729 56.400 -0.040 0.000 0.811 118 E CB -0.189 29.493 29.700 -0.029 0.000 0.762 118 E HN 0.233 nan 8.360 nan 0.000 0.450 119 L N 1.004 122.216 121.223 -0.019 0.000 2.051 119 L HA -0.229 4.113 4.340 0.003 0.000 0.214 119 L C 2.521 179.384 176.870 -0.011 0.000 1.076 119 L CA 1.451 56.288 54.840 -0.006 0.000 0.758 119 L CB -0.924 41.140 42.059 0.008 0.000 0.890 119 L HN 0.218 nan 8.230 nan 0.000 0.433 120 L N -1.447 119.764 121.223 -0.020 0.000 2.240 120 L HA 0.096 4.438 4.340 0.003 0.000 0.211 120 L C 1.376 178.230 176.870 -0.027 0.000 1.106 120 L CA 0.756 55.582 54.840 -0.024 0.000 0.793 120 L CB -0.596 41.444 42.059 -0.032 0.000 0.927 120 L HN 0.559 nan 8.230 nan 0.000 0.446 121 G N -0.240 108.541 108.800 -0.032 0.000 2.203 121 G HA2 -0.139 3.823 3.960 0.003 0.000 0.231 121 G HA3 -0.139 3.823 3.960 0.003 0.000 0.231 121 G C 0.854 175.730 174.900 -0.039 0.000 1.058 121 G CA 0.214 45.296 45.100 -0.030 0.000 0.781 121 G HN 0.609 nan 8.290 nan 0.000 0.496 122 G N -1.027 107.741 108.800 -0.053 0.000 2.180 122 G HA2 -0.274 3.687 3.960 0.003 0.000 0.263 122 G HA3 -0.274 3.687 3.960 0.003 0.000 0.263 122 G C 0.222 175.087 174.900 -0.059 0.000 0.989 122 G CA 1.628 46.689 45.100 -0.065 0.000 0.692 122 G HN 1.378 nan 8.290 nan 0.000 0.526 123 K N -0.455 119.915 120.400 -0.049 0.000 2.565 123 K HA 0.603 4.924 4.320 0.003 0.000 0.249 123 K C 0.239 176.816 176.600 -0.038 0.000 0.958 123 K CA 0.065 56.327 56.287 -0.040 0.000 0.806 123 K CB 1.383 33.864 32.500 -0.031 0.000 1.194 123 K HN 1.284 nan 8.250 nan 0.000 0.434 124 G N 2.496 111.273 108.800 -0.038 0.000 2.357 124 G HA2 0.010 3.972 3.960 0.003 0.000 0.289 124 G HA3 0.010 3.972 3.960 0.003 0.000 0.289 124 G C -1.816 173.059 174.900 -0.043 0.000 1.302 124 G CA -1.008 44.070 45.100 -0.037 0.000 0.936 124 G HN 0.402 nan 8.290 nan 0.000 0.513 125 K N -0.584 119.783 120.400 -0.056 0.000 2.221 125 K HA 0.732 5.053 4.320 0.003 0.000 0.258 125 K C -0.823 175.711 176.600 -0.109 0.000 0.944 125 K CA -0.735 55.503 56.287 -0.081 0.000 0.823 125 K CB 2.483 34.926 32.500 -0.094 0.000 1.113 125 K HN 0.400 nan 8.250 nan 0.000 0.431 126 V N 2.782 122.638 119.914 -0.097 0.000 2.789 126 V HA 0.376 4.498 4.120 0.003 0.000 0.311 126 V C -0.775 175.251 176.094 -0.113 0.000 1.073 126 V CA -0.955 61.297 62.300 -0.080 0.000 0.921 126 V CB 2.243 34.119 31.823 0.088 0.000 1.009 126 V HN 0.449 nan 8.190 nan 0.000 0.426 127 V N 5.169 124.996 119.914 -0.145 0.000 2.513 127 V HA 0.551 4.672 4.120 0.003 0.000 0.299 127 V C -0.201 175.962 176.094 0.114 0.000 1.035 127 V CA -0.540 61.743 62.300 -0.029 0.000 0.889 127 V CB 1.834 33.674 31.823 0.029 0.000 0.988 127 V HN 0.648 nan 8.190 nan 0.000 0.440 128 I N 2.946 123.554 120.570 0.063 0.000 2.392 128 I HA 0.648 4.819 4.170 0.003 0.000 0.295 128 I C 0.737 176.830 176.117 -0.039 0.000 0.985 128 I CA -0.169 61.134 61.300 0.004 0.000 1.221 128 I CB 1.744 39.728 38.000 -0.027 0.000 1.366 128 I HN 0.748 nan 8.210 nan 0.000 0.467 129 G N 2.945 111.661 108.800 -0.139 0.000 2.478 129 G HA2 0.572 4.533 3.960 0.003 0.000 0.317 129 G HA3 0.572 4.533 3.960 0.003 0.000 0.317 129 G C -0.850 173.891 174.900 -0.264 0.000 1.259 129 G CA -0.242 44.753 45.100 -0.176 0.000 0.933 129 G HN 0.515 nan 8.290 nan 0.000 0.478 130 T N -0.148 114.245 114.554 -0.269 0.000 2.865 130 T HA 0.627 4.979 4.350 0.003 0.000 0.294 130 T C 1.067 175.487 174.700 -0.468 0.000 1.119 130 T CA 0.321 62.173 62.100 -0.413 0.000 1.007 130 T CB 1.654 70.277 68.868 -0.407 0.000 1.225 130 T HN 0.656 nan 8.240 nan 0.000 0.515 131 G N 0.382 108.662 108.800 -0.865 0.000 3.126 131 G HA2 0.457 4.419 3.960 0.003 0.000 0.224 131 G HA3 0.457 4.419 3.960 0.003 0.000 0.224 131 G C 0.315 174.921 174.900 -0.490 0.000 1.142 131 G CA 0.458 45.189 45.100 -0.615 0.000 0.759 131 G HN 0.840 nan 8.290 nan 0.000 0.550 132 S N -1.375 114.003 115.700 -0.537 0.000 2.643 132 S HA 0.610 5.081 4.470 0.003 0.000 0.270 132 S C -0.857 173.643 174.600 -0.167 0.000 1.166 132 S CA -0.602 57.449 58.200 -0.249 0.000 0.815 132 S CB 0.800 63.931 63.200 -0.114 0.000 1.139 132 S HN 0.004 nan 8.310 nan 0.000 0.472 133 L N 1.554 122.730 121.223 -0.078 0.000 3.635 133 L HA 0.231 4.573 4.340 0.003 0.000 0.338 133 L C 0.987 177.852 176.870 -0.009 0.000 1.275 133 L CA 0.486 55.299 54.840 -0.044 0.000 1.092 133 L CB 0.837 42.869 42.059 -0.044 0.000 1.465 133 L HN 0.892 nan 8.230 nan 0.000 0.625 134 T N -4.101 110.456 114.554 0.005 0.000 2.980 134 T HA 0.322 4.674 4.350 0.003 0.000 0.252 134 T C 0.887 175.615 174.700 0.047 0.000 0.962 134 T CA 0.437 62.551 62.100 0.023 0.000 0.932 134 T CB 0.461 69.341 68.868 0.021 0.000 1.188 134 T HN 0.068 nan 8.240 nan 0.000 0.500 135 A N 2.998 125.860 122.820 0.070 0.000 2.491 135 A HA 0.519 4.840 4.320 0.003 0.000 0.261 135 A C 1.627 179.274 177.584 0.105 0.000 1.101 135 A CA -0.295 51.810 52.037 0.114 0.000 0.772 135 A CB -0.262 18.856 19.000 0.198 0.000 1.043 135 A HN 0.442 nan 8.150 nan 0.000 0.501 136 M N 2.346 121.999 119.600 0.088 0.000 2.106 136 M HA -0.232 4.249 4.480 0.003 0.000 0.259 136 M C 2.189 178.539 176.300 0.082 0.000 1.068 136 M CA 2.172 57.512 55.300 0.066 0.000 1.100 136 M CB -0.753 31.864 32.600 0.028 0.000 1.351 136 M HN 1.019 nan 8.290 nan 0.000 0.404 137 N N -0.042 118.721 118.700 0.104 0.000 2.149 137 N HA -0.161 4.580 4.740 0.003 0.000 0.188 137 N C 1.646 177.207 175.510 0.086 0.000 1.019 137 N CA 2.120 55.227 53.050 0.094 0.000 0.857 137 N CB -0.792 37.738 38.487 0.072 0.000 0.997 137 N HN 0.284 nan 8.380 nan 0.000 0.426 138 S N 0.398 116.189 115.700 0.151 0.000 2.357 138 S HA 0.116 4.587 4.470 0.003 0.000 0.221 138 S C 2.074 176.714 174.600 0.066 0.000 1.031 138 S CA 0.283 58.561 58.200 0.130 0.000 0.982 138 S CB -0.369 62.897 63.200 0.111 0.000 0.853 138 S HN 0.322 nan 8.310 nan 0.000 0.458 139 L N 1.137 122.404 121.223 0.074 0.000 1.990 139 L HA -0.216 4.126 4.340 0.003 0.000 0.213 139 L C 2.933 179.878 176.870 0.125 0.000 1.072 139 L CA 1.935 56.823 54.840 0.080 0.000 0.755 139 L CB -0.808 41.293 42.059 0.070 0.000 0.889 139 L HN 0.402 nan 8.230 nan 0.000 0.432 140 Q N -0.249 119.635 119.800 0.139 0.000 2.029 140 Q HA -0.267 4.075 4.340 0.003 0.000 0.209 140 Q C 2.325 178.459 176.000 0.223 0.000 0.999 140 Q CA 2.021 57.952 55.803 0.213 0.000 0.857 140 Q CB -0.216 28.637 28.738 0.191 0.000 0.926 140 Q HN 0.404 nan 8.270 nan 0.000 0.415 141 R N -0.094 120.502 120.500 0.160 0.000 2.152 141 R HA -0.094 4.248 4.340 0.003 0.000 0.232 141 R C 2.117 178.575 176.300 0.264 0.000 1.117 141 R CA 1.096 57.310 56.100 0.191 0.000 0.981 141 R CB -0.215 30.096 30.300 0.018 0.000 0.870 141 R HN 0.333 nan 8.270 nan 0.000 0.451 142 I N -0.117 120.580 120.570 0.211 0.000 2.400 142 I HA -0.184 3.988 4.170 0.003 0.000 0.248 142 I C 2.486 178.734 176.117 0.219 0.000 1.109 142 I CA 0.728 62.173 61.300 0.242 0.000 1.425 142 I CB -0.103 37.986 38.000 0.148 0.000 1.094 142 I HN 0.065 nan 8.210 nan 0.000 0.425 143 Q N 1.420 121.340 119.800 0.200 0.000 2.061 143 Q HA -0.162 4.180 4.340 0.003 0.000 0.204 143 Q C 2.116 178.212 176.000 0.160 0.000 0.984 143 Q CA 2.325 58.267 55.803 0.231 0.000 0.846 143 Q CB -0.720 28.215 28.738 0.328 0.000 0.902 143 Q HN 0.482 nan 8.270 nan 0.000 0.421 144 G N -0.509 108.254 108.800 -0.061 0.000 2.421 144 G HA2 -0.296 3.665 3.960 0.003 0.000 0.216 144 G HA3 -0.296 3.665 3.960 0.003 0.000 0.216 144 G C 1.325 176.036 174.900 -0.315 0.000 1.171 144 G CA 0.741 45.477 45.100 -0.607 0.000 0.775 144 G HN 0.482 nan 8.290 nan 0.000 0.543 145 F N 1.384 121.173 119.950 -0.268 0.000 2.102 145 F HA 0.013 4.541 4.527 0.003 0.000 0.298 145 F C 2.709 178.312 175.800 -0.327 0.000 1.105 145 F CA 1.985 59.756 58.000 -0.381 0.000 1.239 145 F CB -0.071 38.636 39.000 -0.489 0.000 0.991 145 F HN 0.026 nan 8.300 nan 0.000 0.474 146 K N 0.086 120.483 120.400 -0.005 0.000 2.032 146 K HA -0.209 4.113 4.320 0.003 0.000 0.209 146 K C 1.762 178.248 176.600 -0.190 0.000 1.048 146 K CA 1.916 58.169 56.287 -0.057 0.000 0.927 146 K CB -0.350 32.198 32.500 0.079 0.000 0.712 146 K HN 0.283 nan 8.250 nan 0.000 0.441 147 D N 0.215 120.527 120.400 -0.146 0.000 2.117 147 D HA -0.109 4.532 4.640 0.003 0.000 0.198 147 D C 1.790 177.904 176.300 -0.309 0.000 0.982 147 D CA 1.217 55.170 54.000 -0.079 0.000 0.828 147 D CB -0.274 40.646 40.800 0.201 0.000 0.967 147 D HN 0.204 nan 8.370 nan 0.000 0.464 148 A N 1.120 123.438 122.820 -0.836 0.000 1.917 148 A HA -0.180 4.142 4.320 0.003 0.000 0.219 148 A C 2.257 179.494 177.584 -0.578 0.000 1.182 148 A CA 1.763 53.134 52.037 -1.111 0.000 0.633 148 A CB -0.822 17.292 19.000 -1.477 0.000 0.819 148 A HN 0.460 nan 8.150 nan 0.000 0.448 149 I N -3.577 116.652 120.570 -0.569 0.000 3.603 149 I HA 0.206 4.377 4.170 0.003 0.000 0.297 149 I C 1.769 177.734 176.117 -0.253 0.000 1.269 149 I CA 1.159 62.201 61.300 -0.430 0.000 1.361 149 I CB -0.059 37.608 38.000 -0.556 0.000 1.063 149 I HN 0.145 nan 8.210 nan 0.000 0.448 150 K N 2.186 122.462 120.400 -0.207 0.000 2.362 150 K HA -0.259 4.062 4.320 0.003 0.000 0.202 150 K C 1.758 178.310 176.600 -0.080 0.000 1.045 150 K CA 1.992 58.214 56.287 -0.109 0.000 0.936 150 K CB -0.268 32.195 32.500 -0.062 0.000 0.747 150 K HN 0.700 nan 8.250 nan 0.000 0.467 151 D N -0.041 120.304 120.400 -0.092 0.000 2.194 151 D HA -0.102 4.539 4.640 0.003 0.000 0.204 151 D C 0.881 177.145 176.300 -0.061 0.000 0.964 151 D CA 1.029 54.993 54.000 -0.060 0.000 0.846 151 D CB -0.260 40.512 40.800 -0.048 0.000 0.962 151 D HN 0.253 nan 8.370 nan 0.000 0.490 152 S N -0.545 115.103 115.700 -0.086 0.000 2.666 152 S HA 0.276 4.748 4.470 0.003 0.000 0.279 152 S C 0.713 175.274 174.600 -0.064 0.000 1.149 152 S CA -0.720 57.435 58.200 -0.076 0.000 1.020 152 S CB 0.898 64.039 63.200 -0.098 0.000 1.127 152 S HN 0.068 nan 8.310 nan 0.000 0.537 153 E N -0.231 119.936 120.200 -0.056 0.000 2.403 153 E HA 0.296 4.648 4.350 0.003 0.000 0.187 153 E C -0.580 175.991 176.600 -0.049 0.000 1.073 153 E CA -0.073 56.301 56.400 -0.044 0.000 0.888 153 E CB -0.154 29.525 29.700 -0.034 0.000 1.035 153 E HN 0.466 nan 8.360 nan 0.000 0.471 154 I N 2.670 123.199 120.570 -0.068 0.000 2.371 154 I HA 0.059 4.230 4.170 0.003 0.000 0.290 154 I C 0.267 176.351 176.117 -0.055 0.000 1.028 154 I CA -0.239 61.020 61.300 -0.069 0.000 1.345 154 I CB 0.799 38.736 38.000 -0.104 0.000 1.407 154 I HN 0.074 nan 8.210 nan 0.000 0.501 155 E N 6.988 127.167 120.200 -0.035 0.000 2.212 155 E HA 0.587 4.939 4.350 0.003 0.000 0.268 155 E C -1.057 175.538 176.600 -0.009 0.000 0.902 155 E CA -0.815 55.573 56.400 -0.020 0.000 0.779 155 E CB 2.217 31.905 29.700 -0.019 0.000 1.172 155 E HN 0.439 nan 8.360 nan 0.000 0.409 156 I N 3.932 124.510 120.570 0.014 0.000 2.291 156 I HA 0.048 4.220 4.170 0.003 0.000 0.290 156 I C 1.009 177.115 176.117 -0.018 0.000 1.050 156 I CA -0.607 60.711 61.300 0.029 0.000 1.245 156 I CB 1.309 39.365 38.000 0.092 0.000 1.405 156 I HN 0.658 nan 8.210 nan 0.000 0.478 157 V N 1.094 120.955 119.914 -0.089 0.000 2.878 157 V HA 0.228 4.350 4.120 0.003 0.000 0.250 157 V C 0.423 176.457 176.094 -0.101 0.000 1.075 157 V CA 1.025 63.243 62.300 -0.138 0.000 1.096 157 V CB -0.173 31.430 31.823 -0.366 0.000 0.724 157 V HN 0.630 nan 8.190 nan 0.000 0.467 158 D N -0.503 119.846 120.400 -0.085 0.000 2.837 158 D HA 0.551 5.193 4.640 0.003 0.000 0.220 158 D C -1.345 174.954 176.300 -0.001 0.000 1.236 158 D CA -0.306 53.680 54.000 -0.023 0.000 0.838 158 D CB 2.720 43.518 40.800 -0.003 0.000 1.647 158 D HN 0.209 nan 8.370 nan 0.000 0.486 159 I N 2.896 123.467 120.570 0.002 0.000 2.495 159 I HA 0.264 4.435 4.170 0.003 0.000 0.277 159 I C -0.568 175.533 176.117 -0.027 0.000 1.045 159 I CA -0.444 60.849 61.300 -0.012 0.000 1.135 159 I CB 1.135 39.130 38.000 -0.007 0.000 1.241 159 I HN 0.056 nan 8.210 nan 0.000 0.469 160 L N 5.297 126.498 121.223 -0.038 0.000 2.265 160 L HA 0.415 4.757 4.340 0.003 0.000 0.289 160 L C 0.075 176.886 176.870 -0.097 0.000 1.033 160 L CA -0.452 54.359 54.840 -0.049 0.000 0.814 160 L CB 0.862 42.904 42.059 -0.027 0.000 1.203 160 L HN 0.471 nan 8.230 nan 0.000 0.423 161 N N 2.056 120.696 118.700 -0.100 0.000 2.420 161 N HA 0.090 4.832 4.740 0.003 0.000 0.249 161 N C -0.025 175.405 175.510 -0.134 0.000 1.033 161 N CA -0.561 52.406 53.050 -0.139 0.000 0.944 161 N CB 1.006 39.420 38.487 -0.122 0.000 1.113 161 N HN 0.583 nan 8.380 nan 0.000 0.502 162 D N 1.489 121.789 120.400 -0.167 0.000 2.388 162 D HA 0.098 4.740 4.640 0.003 0.000 0.221 162 D C 0.022 176.214 176.300 -0.180 0.000 1.133 162 D CA -0.372 53.531 54.000 -0.162 0.000 0.831 162 D CB -0.787 39.908 40.800 -0.175 0.000 0.962 162 D HN 0.432 nan 8.370 nan 0.000 0.502 163 C N 1.353 120.553 119.300 -0.166 0.000 4.092 163 C HA -0.217 4.245 4.460 0.003 0.000 0.297 163 C C 0.314 175.222 174.990 -0.136 0.000 1.475 163 C CA 0.705 59.644 59.018 -0.133 0.000 2.043 163 C CB -2.668 25.015 27.740 -0.095 0.000 1.289 163 C HN 0.693 nan 8.230 nan 0.000 0.755 164 E N -1.270 118.816 120.200 -0.189 0.000 2.298 164 E HA -0.234 4.118 4.350 0.003 0.000 0.235 164 E C -0.491 175.703 176.600 -0.675 0.000 1.167 164 E CA 1.187 57.448 56.400 -0.233 0.000 0.708 164 E CB -0.814 29.006 29.700 0.200 0.000 1.236 164 E HN 0.898 nan 8.360 nan 0.000 0.386 165 D N -1.392 118.590 120.400 -0.697 0.000 2.593 165 D HA 0.394 5.036 4.640 0.003 0.000 0.251 165 D C 1.244 177.235 176.300 -0.516 0.000 1.140 165 D CA 0.251 53.915 54.000 -0.560 0.000 0.855 165 D CB 1.138 41.783 40.800 -0.258 0.000 1.267 165 D HN 0.056 nan 8.370 nan 0.000 0.532 166 G N 2.768 111.325 108.800 -0.405 0.000 2.545 166 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 166 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 166 G C 1.404 176.270 174.900 -0.056 0.000 1.218 166 G CA 1.029 46.090 45.100 -0.064 0.000 0.787 166 G HN 0.617 nan 8.290 nan 0.000 0.571 167 A N 0.259 123.048 122.820 -0.051 0.000 2.015 167 A HA 0.044 4.366 4.320 0.003 0.000 0.219 167 A C 2.324 179.871 177.584 -0.062 0.000 1.163 167 A CA 1.894 53.907 52.037 -0.040 0.000 0.646 167 A CB -0.378 18.607 19.000 -0.026 0.000 0.806 167 A HN 0.392 nan 8.150 nan 0.000 0.448 168 R N -0.244 120.201 120.500 -0.092 0.000 2.092 168 R HA -0.012 4.330 4.340 0.003 0.000 0.231 168 R C 2.208 178.449 176.300 -0.098 0.000 1.119 168 R CA 1.474 57.519 56.100 -0.093 0.000 0.970 168 R CB -0.433 29.800 30.300 -0.111 0.000 0.864 168 R HN 0.402 nan 8.270 nan 0.000 0.440 169 A N 0.151 122.899 122.820 -0.120 0.000 1.858 169 A HA -0.116 4.206 4.320 0.003 0.000 0.216 169 A C 2.229 179.747 177.584 -0.111 0.000 1.190 169 A CA 1.775 53.740 52.037 -0.119 0.000 0.617 169 A CB -0.814 18.119 19.000 -0.112 0.000 0.827 169 A HN 0.195 nan 8.150 nan 0.000 0.443 170 V N 1.275 121.136 119.914 -0.089 0.000 2.317 170 V HA -0.302 3.819 4.120 0.003 0.000 0.251 170 V C 2.886 178.936 176.094 -0.073 0.000 1.065 170 V CA 2.573 64.822 62.300 -0.085 0.000 1.049 170 V CB -1.310 30.483 31.823 -0.049 0.000 0.651 170 V HN 0.790 nan 8.190 nan 0.000 0.450 171 S N -0.285 115.382 115.700 -0.055 0.000 2.414 171 S HA 0.019 4.490 4.470 0.003 0.000 0.227 171 S C 1.942 176.525 174.600 -0.028 0.000 1.022 171 S CA 0.834 59.013 58.200 -0.035 0.000 0.958 171 S CB -0.513 62.670 63.200 -0.028 0.000 0.797 171 S HN 0.494 nan 8.310 nan 0.000 0.493 172 L N 1.240 122.438 121.223 -0.043 0.000 2.079 172 L HA -0.097 4.245 4.340 0.003 0.000 0.210 172 L C 3.078 179.947 176.870 -0.001 0.000 1.081 172 L CA 1.397 56.222 54.840 -0.025 0.000 0.752 172 L CB -0.707 41.323 42.059 -0.049 0.000 0.896 172 L HN 0.501 nan 8.230 nan 0.000 0.433 173 A N -0.523 122.260 122.820 -0.062 0.000 1.930 173 A HA -0.145 4.177 4.320 0.003 0.000 0.215 173 A C 2.100 179.715 177.584 0.052 0.000 1.176 173 A CA 0.952 52.942 52.037 -0.078 0.000 0.632 173 A CB -0.267 18.488 19.000 -0.409 0.000 0.819 173 A HN 0.372 nan 8.150 nan 0.000 0.445 174 E N 0.100 120.305 120.200 0.009 0.000 2.049 174 E HA -0.194 4.157 4.350 0.003 0.000 0.198 174 E C 2.348 178.988 176.600 0.067 0.000 1.007 174 E CA 1.278 57.700 56.400 0.038 0.000 0.809 174 E CB -0.325 29.382 29.700 0.011 0.000 0.749 174 E HN 0.599 nan 8.360 nan 0.000 0.450 175 A N 1.442 124.294 122.820 0.054 0.000 1.851 175 A HA -0.196 4.126 4.320 0.003 0.000 0.216 175 A C 2.440 180.086 177.584 0.103 0.000 1.195 175 A CA 2.080 54.151 52.037 0.057 0.000 0.622 175 A CB -1.043 17.981 19.000 0.039 0.000 0.831 175 A HN 0.325 nan 8.150 nan 0.000 0.444 176 A N -0.701 122.213 122.820 0.158 0.000 1.892 176 A HA -0.150 4.172 4.320 0.003 0.000 0.218 176 A C 2.141 179.880 177.584 0.258 0.000 1.188 176 A CA 1.999 54.188 52.037 0.254 0.000 0.631 176 A CB -0.717 18.469 19.000 0.310 0.000 0.822 176 A HN 0.786 nan 8.150 nan 0.000 0.447 177 L N 0.249 121.625 121.223 0.256 0.000 2.191 177 L HA -0.143 4.198 4.340 0.003 0.000 0.212 177 L C 1.814 178.751 176.870 0.111 0.000 1.103 177 L CA 1.977 56.931 54.840 0.191 0.000 0.769 177 L CB -0.798 41.394 42.059 0.221 0.000 0.908 177 L HN 0.354 nan 8.230 nan 0.000 0.438 178 N N 0.239 118.991 118.700 0.087 0.000 2.092 178 N HA -0.069 4.672 4.740 0.003 0.000 0.189 178 N C 1.843 177.348 175.510 -0.008 0.000 1.040 178 N CA 1.656 54.727 53.050 0.035 0.000 0.845 178 N CB -0.652 37.849 38.487 0.023 0.000 1.017 178 N HN 0.425 nan 8.380 nan 0.000 0.426 179 A N 0.850 123.647 122.820 -0.038 0.000 2.024 179 A HA -0.135 4.186 4.320 0.003 0.000 0.220 179 A C 0.367 177.706 177.584 -0.408 0.000 1.164 179 A CA 1.238 53.147 52.037 -0.214 0.000 0.643 179 A CB -0.433 18.421 19.000 -0.243 0.000 0.806 179 A HN 0.395 nan 8.150 nan 0.000 0.451 180 H N -1.680 117.389 119.070 -0.002 0.000 2.348 180 H HA 0.231 4.788 4.556 0.003 0.000 0.232 180 H C -2.298 173.014 175.328 -0.028 0.000 1.419 180 H CA -1.525 54.511 56.048 -0.021 0.000 1.416 180 H CB 0.621 30.360 29.762 -0.040 0.000 1.510 180 H HN 0.272 nan 8.280 nan 0.000 0.507 181 P HA -0.073 nan 4.420 nan 0.000 0.237 181 P C 0.895 178.208 177.300 0.021 0.000 1.178 181 P CA 0.825 63.941 63.100 0.028 0.000 0.766 181 P CB 0.287 31.992 31.700 0.009 0.000 0.876 182 D N -1.727 118.690 120.400 0.028 0.000 2.388 182 D HA 0.048 4.690 4.640 0.003 0.000 0.221 182 D C 0.532 176.826 176.300 -0.009 0.000 1.133 182 D CA -0.476 53.531 54.000 0.012 0.000 0.831 182 D CB -0.567 40.243 40.800 0.017 0.000 0.962 182 D HN 0.044 nan 8.370 nan 0.000 0.502 183 L N 1.069 122.277 121.223 -0.024 0.000 2.492 183 L HA 0.058 4.400 4.340 0.003 0.000 0.280 183 L C 0.852 177.658 176.870 -0.107 0.000 1.240 183 L CA 0.968 55.748 54.840 -0.101 0.000 0.831 183 L CB 0.642 42.586 42.059 -0.193 0.000 1.100 183 L HN -0.088 nan 8.230 nan 0.000 0.505 184 D N 1.682 122.000 120.400 -0.137 0.000 2.461 184 D HA 0.359 5.000 4.640 0.003 0.000 0.266 184 D C -0.268 175.972 176.300 -0.101 0.000 1.085 184 D CA 0.723 54.669 54.000 -0.091 0.000 0.887 184 D CB 0.831 41.595 40.800 -0.061 0.000 1.309 184 D HN 0.521 nan 8.370 nan 0.000 0.498 185 A N 0.107 122.822 122.820 -0.176 0.000 2.597 185 A HA 0.548 4.870 4.320 0.003 0.000 0.292 185 A C -2.012 175.423 177.584 -0.248 0.000 1.057 185 A CA -0.640 51.319 52.037 -0.131 0.000 0.674 185 A CB 0.798 19.800 19.000 0.004 0.000 1.278 185 A HN -0.058 nan 8.150 nan 0.000 0.416 186 F N 0.072 120.049 119.950 0.044 0.000 2.492 186 F HA 0.761 5.289 4.527 0.002 0.000 0.327 186 F C -0.462 175.399 175.800 0.102 0.000 1.079 186 F CA -0.636 57.385 58.000 0.035 0.000 0.967 186 F CB 2.102 41.098 39.000 -0.008 0.000 1.169 186 F HN 0.504 nan 8.300 nan 0.000 0.472 187 F N 1.715 121.717 119.950 0.087 0.000 2.496 187 F HA 0.699 5.227 4.527 0.002 0.000 0.341 187 F C -0.244 175.512 175.800 -0.074 0.000 1.134 187 F CA -1.304 56.648 58.000 -0.080 0.000 0.968 187 F CB 1.225 39.949 39.000 -0.460 0.000 1.205 187 F HN 0.464 nan 8.300 nan 0.000 0.436 188 G N 5.066 113.608 108.800 -0.431 0.000 2.404 188 G HA2 0.438 4.400 3.960 0.003 0.000 0.316 188 G HA3 0.438 4.400 3.960 0.003 0.000 0.316 188 G C 0.376 174.921 174.900 -0.591 0.000 1.074 188 G CA -0.486 44.353 45.100 -0.436 0.000 0.989 188 G HN 0.644 nan 8.290 nan 0.000 0.430 189 V N 2.695 122.183 119.914 -0.709 0.000 2.548 189 V HA -0.025 4.097 4.120 0.003 0.000 0.249 189 V C 0.710 176.618 176.094 -0.310 0.000 1.055 189 V CA 1.147 63.059 62.300 -0.646 0.000 1.065 189 V CB -0.759 30.789 31.823 -0.458 0.000 0.681 189 V HN 0.559 nan 8.190 nan 0.000 0.462 190 Y N -1.620 118.439 120.300 -0.402 0.000 2.675 190 Y HA 0.698 5.249 4.550 0.003 0.000 0.328 190 Y C 1.200 176.930 175.900 -0.284 0.000 1.092 190 Y CA -1.229 56.671 58.100 -0.333 0.000 1.190 190 Y CB 1.153 39.495 38.460 -0.197 0.000 1.350 190 Y HN -0.141 nan 8.280 nan 0.000 0.525 191 A N 0.023 122.646 122.820 -0.327 0.000 1.933 191 A HA -0.174 4.148 4.320 0.003 0.000 0.218 191 A C 1.679 179.110 177.584 -0.255 0.000 1.175 191 A CA 1.596 53.370 52.037 -0.439 0.000 0.628 191 A CB -1.069 17.385 19.000 -0.909 0.000 0.814 191 A HN 0.813 nan 8.150 nan 0.000 0.444 192 Y N 0.376 120.602 120.300 -0.124 0.000 2.181 192 Y HA -0.198 4.353 4.550 0.002 0.000 0.288 192 Y C 2.328 178.219 175.900 -0.015 0.000 1.146 192 Y CA 1.765 59.889 58.100 0.040 0.000 1.164 192 Y CB -0.702 37.785 38.460 0.045 0.000 0.982 192 Y HN 0.380 nan 8.280 nan 0.000 0.515 193 N N -0.334 118.420 118.700 0.090 0.000 2.244 193 N HA -0.101 4.640 4.740 0.003 0.000 0.183 193 N C 2.115 177.572 175.510 -0.088 0.000 1.016 193 N CA 1.085 54.109 53.050 -0.044 0.000 0.866 193 N CB -0.654 37.763 38.487 -0.118 0.000 0.980 193 N HN 0.386 nan 8.380 nan 0.000 0.430 194 G N 1.771 110.544 108.800 -0.045 0.000 2.679 194 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 194 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 194 G C -0.791 174.060 174.900 -0.082 0.000 1.267 194 G CA 0.895 45.973 45.100 -0.037 0.000 0.799 194 G HN 0.296 nan 8.290 nan 0.000 0.606 195 P HA 0.054 nan 4.420 nan 0.000 0.219 195 P C 2.111 179.298 177.300 -0.189 0.000 1.150 195 P CA 1.770 64.837 63.100 -0.055 0.000 0.814 195 P CB -0.158 31.647 31.700 0.175 0.000 0.787 196 A N 0.322 123.080 122.820 -0.104 0.000 1.842 196 A HA -0.326 3.995 4.320 0.003 0.000 0.217 196 A C 2.291 179.705 177.584 -0.283 0.000 1.206 196 A CA 2.271 54.221 52.037 -0.146 0.000 0.630 196 A CB -1.707 17.223 19.000 -0.116 0.000 0.839 196 A HN 0.145 nan 8.150 nan 0.000 0.447 197 Q N -0.764 118.807 119.800 -0.382 0.000 2.118 197 Q HA -0.231 4.111 4.340 0.003 0.000 0.211 197 Q C 2.367 178.145 176.000 -0.369 0.000 0.998 197 Q CA 1.970 57.437 55.803 -0.561 0.000 0.872 197 Q CB -0.520 27.860 28.738 -0.597 0.000 0.925 197 Q HN 0.722 nan 8.270 nan 0.000 0.414 198 A N 0.410 122.981 122.820 -0.415 0.000 1.940 198 A HA -0.201 4.120 4.320 0.003 0.000 0.219 198 A C 2.005 179.243 177.584 -0.577 0.000 1.176 198 A CA 1.375 53.057 52.037 -0.593 0.000 0.631 198 A CB -0.615 17.686 19.000 -1.165 0.000 0.814 198 A HN 0.350 nan 8.150 nan 0.000 0.446 199 L N -0.150 120.773 121.223 -0.500 0.000 1.988 199 L HA -0.091 4.251 4.340 0.003 0.000 0.207 199 L C 2.431 179.242 176.870 -0.098 0.000 1.071 199 L CA 2.006 56.730 54.840 -0.194 0.000 0.744 199 L CB -0.696 41.313 42.059 -0.083 0.000 0.893 199 L HN 0.151 nan 8.230 nan 0.000 0.433 200 V N -0.886 118.956 119.914 -0.120 0.000 2.453 200 V HA -0.298 3.823 4.120 0.003 0.000 0.252 200 V C 2.446 178.543 176.094 0.005 0.000 1.068 200 V CA 1.642 63.908 62.300 -0.058 0.000 1.070 200 V CB -0.585 31.179 31.823 -0.098 0.000 0.664 200 V HN 0.381 nan 8.190 nan 0.000 0.461 201 V N -0.696 119.216 119.914 -0.004 0.000 2.488 201 V HA -0.181 3.941 4.120 0.003 0.000 0.246 201 V C 2.348 178.465 176.094 0.039 0.000 1.046 201 V CA 1.895 64.230 62.300 0.059 0.000 1.053 201 V CB -0.528 31.343 31.823 0.081 0.000 0.679 201 V HN 0.504 nan 8.190 nan 0.000 0.458 202 K N 0.329 120.739 120.400 0.016 0.000 2.057 202 K HA -0.196 4.126 4.320 0.003 0.000 0.207 202 K C 2.081 178.712 176.600 0.052 0.000 1.049 202 K CA 1.602 57.922 56.287 0.055 0.000 0.931 202 K CB -0.102 32.462 32.500 0.106 0.000 0.714 202 K HN 0.425 nan 8.250 nan 0.000 0.440 203 N N 0.829 119.553 118.700 0.040 0.000 2.043 203 N HA -0.164 4.578 4.740 0.003 0.000 0.193 203 N C 1.517 177.049 175.510 0.036 0.000 1.037 203 N CA 1.601 54.672 53.050 0.036 0.000 0.851 203 N CB -0.491 38.012 38.487 0.028 0.000 1.027 203 N HN 0.237 nan 8.380 nan 0.000 0.422 204 A N 0.172 123.016 122.820 0.041 0.000 2.248 204 A HA 0.278 4.600 4.320 0.003 0.000 0.210 204 A C 1.278 178.885 177.584 0.038 0.000 1.174 204 A CA 0.870 52.931 52.037 0.041 0.000 0.750 204 A CB -0.839 18.193 19.000 0.052 0.000 0.780 204 A HN 0.398 nan 8.150 nan 0.000 0.478 205 G N -0.433 108.390 108.800 0.039 0.000 2.314 205 G HA2 -0.237 3.724 3.960 0.003 0.000 0.292 205 G HA3 -0.237 3.724 3.960 0.003 0.000 0.292 205 G C 0.378 175.300 174.900 0.037 0.000 1.059 205 G CA 0.558 45.680 45.100 0.037 0.000 0.982 205 G HN 0.343 nan 8.290 nan 0.000 0.505 206 K N -0.334 120.093 120.400 0.044 0.000 2.564 206 K HA 0.281 4.602 4.320 0.003 0.000 0.205 206 K C 1.042 177.671 176.600 0.048 0.000 1.053 206 K CA -0.376 55.938 56.287 0.044 0.000 1.072 206 K CB 1.048 33.579 32.500 0.052 0.000 0.822 206 K HN 0.324 nan 8.250 nan 0.000 0.497 207 V N 0.898 120.841 119.914 0.050 0.000 2.694 207 V HA -0.012 4.110 4.120 0.003 0.000 0.306 207 V C 1.656 177.777 176.094 0.046 0.000 1.054 207 V CA 1.838 64.170 62.300 0.054 0.000 1.161 207 V CB 0.434 32.293 31.823 0.059 0.000 0.916 207 V HN 0.842 nan 8.190 nan 0.000 0.490 208 G N 4.158 112.986 108.800 0.047 0.000 2.451 208 G HA2 -0.355 3.607 3.960 0.003 0.000 0.253 208 G HA3 -0.355 3.607 3.960 0.003 0.000 0.253 208 G C 1.157 176.075 174.900 0.030 0.000 1.033 208 G CA 0.885 46.008 45.100 0.039 0.000 0.633 208 G HN 0.653 nan 8.290 nan 0.000 0.537 209 K N -0.057 120.360 120.400 0.029 0.000 1.991 209 K HA 0.187 4.509 4.320 0.003 0.000 0.207 209 K C 1.160 177.767 176.600 0.012 0.000 1.045 209 K CA 1.236 57.534 56.287 0.019 0.000 0.937 209 K CB -0.091 32.420 32.500 0.018 0.000 0.720 209 K HN 0.303 nan 8.250 nan 0.000 0.438 210 V N 4.170 124.097 119.914 0.021 0.000 2.427 210 V HA 0.047 4.168 4.120 0.003 0.000 0.268 210 V C 0.196 176.317 176.094 0.045 0.000 1.046 210 V CA -0.303 62.003 62.300 0.011 0.000 0.970 210 V CB 0.768 32.608 31.823 0.028 0.000 1.001 210 V HN 0.153 nan 8.190 nan 0.000 0.476 211 K N 5.222 125.641 120.400 0.032 0.000 2.154 211 K HA 0.611 4.932 4.320 0.003 0.000 0.264 211 K C -0.472 176.191 176.600 0.105 0.000 1.008 211 K CA -0.271 56.051 56.287 0.059 0.000 0.937 211 K CB 1.657 34.183 32.500 0.043 0.000 1.002 211 K HN 0.520 nan 8.250 nan 0.000 0.469 212 I N 1.550 122.189 120.570 0.115 0.000 2.499 212 I HA 0.241 4.412 4.170 0.003 0.000 0.288 212 I C -0.834 175.367 176.117 0.140 0.000 1.048 212 I CA -1.106 60.284 61.300 0.151 0.000 1.062 212 I CB 2.116 40.187 38.000 0.118 0.000 1.238 212 I HN 0.014 nan 8.210 nan 0.000 0.426 213 V N 5.370 125.406 119.914 0.203 0.000 2.540 213 V HA 0.620 4.742 4.120 0.003 0.000 0.302 213 V C -0.104 176.170 176.094 0.301 0.000 1.035 213 V CA -0.436 62.003 62.300 0.231 0.000 0.873 213 V CB 1.757 33.741 31.823 0.267 0.000 0.992 213 V HN 1.049 nan 8.190 nan 0.000 0.428 214 C N 2.656 122.077 119.300 0.202 0.000 3.316 214 C HA 0.803 5.265 4.460 0.003 0.000 0.360 214 C C -0.973 174.120 174.990 0.172 0.000 1.560 214 C CA -1.025 58.097 59.018 0.173 0.000 1.229 214 C CB 1.229 29.009 27.740 0.068 0.000 1.823 214 C HN 0.598 nan 8.230 nan 0.000 0.440 215 F N 1.575 121.485 119.950 -0.067 0.000 2.483 215 F HA 0.593 5.121 4.527 0.003 0.000 0.329 215 F C 0.292 176.039 175.800 -0.088 0.000 1.064 215 F CA 0.824 58.783 58.000 -0.068 0.000 0.986 215 F CB 1.063 39.989 39.000 -0.124 0.000 1.218 215 F HN 0.854 nan 8.300 nan 0.000 0.484 216 D N -0.426 120.017 120.400 0.072 0.000 10.822 216 D HA -0.155 4.487 4.640 0.003 0.000 0.356 216 D C -0.300 176.020 176.300 0.034 0.000 3.123 216 D CA 0.861 54.892 54.000 0.051 0.000 2.621 216 D CB -0.503 40.300 40.800 0.005 0.000 1.197 216 D HN 0.681 nan 8.370 nan 0.000 0.942 217 T N -3.411 111.189 114.554 0.076 0.000 3.487 217 T HA 0.362 4.714 4.350 0.003 0.000 0.287 217 T C 0.620 175.392 174.700 0.120 0.000 1.004 217 T CA 0.189 62.328 62.100 0.065 0.000 0.977 217 T CB -0.050 68.860 68.868 0.069 0.000 1.180 217 T HN 0.618 nan 8.240 nan 0.000 0.490 218 T N 0.168 114.797 114.554 0.125 0.000 2.734 218 T HA 0.211 4.563 4.350 0.003 0.000 0.314 218 T C -1.582 173.172 174.700 0.091 0.000 1.057 218 T CA -0.845 61.331 62.100 0.126 0.000 1.047 218 T CB 0.220 69.184 68.868 0.160 0.000 0.991 218 T HN -0.091 nan 8.240 nan 0.000 0.540 219 P HA -0.084 nan 4.420 nan 0.000 0.217 219 P C 1.277 178.522 177.300 -0.091 0.000 1.150 219 P CA 1.098 64.182 63.100 -0.026 0.000 0.832 219 P CB -0.028 31.626 31.700 -0.076 0.000 0.787 220 D N -0.213 120.163 120.400 -0.040 0.000 2.103 220 D HA -0.109 4.533 4.640 0.003 0.000 0.199 220 D C 2.046 178.389 176.300 0.071 0.000 0.978 220 D CA 0.920 54.895 54.000 -0.041 0.000 0.829 220 D CB -1.184 39.636 40.800 0.034 0.000 0.981 220 D HN 0.186 nan 8.370 nan 0.000 0.464 221 I N 0.206 120.857 120.570 0.134 0.000 2.118 221 I HA -0.273 3.899 4.170 0.003 0.000 0.241 221 I C 2.316 178.504 176.117 0.117 0.000 1.070 221 I CA 0.745 62.142 61.300 0.160 0.000 1.327 221 I CB -0.261 37.803 38.000 0.107 0.000 1.034 221 I HN -0.042 nan 8.210 nan 0.000 0.405 222 L N 0.409 121.682 121.223 0.082 0.000 2.187 222 L HA -0.240 4.101 4.340 0.003 0.000 0.213 222 L C 2.431 179.357 176.870 0.092 0.000 1.100 222 L CA 1.704 56.608 54.840 0.107 0.000 0.765 222 L CB -1.015 41.166 42.059 0.203 0.000 0.904 222 L HN 0.318 nan 8.230 nan 0.000 0.437 223 Q N -1.588 118.196 119.800 -0.028 0.000 2.061 223 Q HA -0.146 4.196 4.340 0.003 0.000 0.195 223 Q C 2.230 178.185 176.000 -0.075 0.000 0.967 223 Q CA 1.512 57.239 55.803 -0.127 0.000 0.829 223 Q CB -0.415 28.126 28.738 -0.327 0.000 0.900 223 Q HN 0.523 nan 8.270 nan 0.000 0.450 224 Y N -0.731 119.570 120.300 0.003 0.000 2.315 224 Y HA -0.200 4.351 4.550 0.002 0.000 0.288 224 Y C 2.103 178.016 175.900 0.022 0.000 1.154 224 Y CA 0.829 58.936 58.100 0.012 0.000 1.229 224 Y CB 0.116 38.582 38.460 0.011 0.000 0.980 224 Y HN 0.015 nan 8.280 nan 0.000 0.540 225 V N 0.267 120.279 119.914 0.163 0.000 2.244 225 V HA -0.321 3.801 4.120 0.003 0.000 0.244 225 V C 2.339 178.483 176.094 0.084 0.000 1.042 225 V CA 2.171 64.532 62.300 0.102 0.000 1.006 225 V CB -0.538 31.322 31.823 0.062 0.000 0.641 225 V HN 0.302 nan 8.190 nan 0.000 0.446 226 K N 0.135 120.585 120.400 0.084 0.000 2.113 226 K HA -0.255 4.066 4.320 0.003 0.000 0.208 226 K C 1.919 178.558 176.600 0.064 0.000 1.047 226 K CA 2.074 58.408 56.287 0.079 0.000 0.928 226 K CB -0.165 32.403 32.500 0.113 0.000 0.716 226 K HN 0.578 nan 8.250 nan 0.000 0.446 227 E N -1.091 119.147 120.200 0.063 0.000 2.358 227 E HA -0.010 4.342 4.350 0.003 0.000 0.195 227 E C 0.675 177.321 176.600 0.076 0.000 1.010 227 E CA 0.490 56.928 56.400 0.063 0.000 0.856 227 E CB 0.163 29.901 29.700 0.063 0.000 0.795 227 E HN 0.596 nan 8.360 nan 0.000 0.504 228 G N 0.741 109.591 108.800 0.084 0.000 2.171 228 G HA2 -0.242 3.720 3.960 0.003 0.000 0.238 228 G HA3 -0.242 3.720 3.960 0.003 0.000 0.238 228 G C 0.709 175.661 174.900 0.086 0.000 1.039 228 G CA 0.306 45.450 45.100 0.073 0.000 0.759 228 G HN 0.206 nan 8.290 nan 0.000 0.501 229 V N -0.732 119.255 119.914 0.121 0.000 2.795 229 V HA 0.362 4.484 4.120 0.003 0.000 0.243 229 V C 1.469 177.613 176.094 0.083 0.000 1.069 229 V CA 1.104 63.473 62.300 0.115 0.000 1.089 229 V CB 0.173 32.107 31.823 0.185 0.000 0.756 229 V HN 0.427 nan 8.190 nan 0.000 0.471 230 I N 0.500 121.130 120.570 0.101 0.000 2.336 230 I HA 0.256 4.428 4.170 0.003 0.000 0.292 230 I C 0.884 177.041 176.117 0.066 0.000 0.991 230 I CA -0.167 61.179 61.300 0.077 0.000 1.227 230 I CB 1.972 40.020 38.000 0.080 0.000 1.366 230 I HN 0.054 nan 8.210 nan 0.000 0.466 231 Q N 4.346 124.180 119.800 0.057 0.000 2.250 231 Q HA 0.345 4.687 4.340 0.003 0.000 0.200 231 Q C -0.051 175.965 176.000 0.027 0.000 0.941 231 Q CA 0.440 56.269 55.803 0.042 0.000 0.872 231 Q CB 0.509 29.272 28.738 0.042 0.000 0.965 231 Q HN 0.748 nan 8.270 nan 0.000 0.480 232 A N -0.800 122.038 122.820 0.030 0.000 2.540 232 A HA 0.643 4.964 4.320 0.003 0.000 0.297 232 A C -1.087 176.497 177.584 -0.000 0.000 1.056 232 A CA -0.519 51.520 52.037 0.005 0.000 0.700 232 A CB 1.759 20.765 19.000 0.009 0.000 1.280 232 A HN -0.097 nan 8.150 nan 0.000 0.398 233 T N 2.381 116.901 114.554 -0.058 0.000 2.912 233 T HA 0.556 4.908 4.350 0.003 0.000 0.299 233 T C -0.777 173.805 174.700 -0.197 0.000 1.052 233 T CA -0.586 61.459 62.100 -0.091 0.000 0.996 233 T CB 0.653 69.481 68.868 -0.067 0.000 1.070 233 T HN 0.528 nan 8.240 nan 0.000 0.465 234 M N 4.001 123.379 119.600 -0.369 0.000 2.664 234 M HA 0.298 4.780 4.480 0.003 0.000 0.332 234 M C 1.015 177.106 176.300 -0.348 0.000 1.354 234 M CA -0.553 54.430 55.300 -0.529 0.000 1.399 234 M CB -0.338 31.528 32.600 -1.224 0.000 1.224 234 M HN 0.788 nan 8.290 nan 0.000 0.479 235 G N 3.121 111.823 108.800 -0.163 0.000 2.313 235 G HA2 0.226 4.187 3.960 0.003 0.000 0.250 235 G HA3 0.226 4.187 3.960 0.003 0.000 0.250 235 G C 0.178 175.108 174.900 0.051 0.000 1.281 235 G CA -0.268 44.817 45.100 -0.023 0.000 0.917 235 G HN 0.659 nan 8.290 nan 0.000 0.501 236 Q N 0.622 120.490 119.800 0.113 0.000 2.173 236 Q HA 0.457 4.798 4.340 0.003 0.000 0.186 236 Q C 0.177 176.262 176.000 0.141 0.000 1.018 236 Q CA -0.595 55.295 55.803 0.145 0.000 1.064 236 Q CB 1.026 29.881 28.738 0.194 0.000 1.130 236 Q HN 0.407 nan 8.270 nan 0.000 0.553 237 R N 0.609 121.177 120.500 0.114 0.000 2.681 237 R HA 0.215 4.557 4.340 0.003 0.000 0.277 237 R C -2.255 174.075 176.300 0.050 0.000 1.563 237 R CA -1.405 54.745 56.100 0.084 0.000 1.673 237 R CB 0.883 31.223 30.300 0.067 0.000 1.258 237 R HN 0.437 nan 8.270 nan 0.000 0.650 238 P HA -0.184 nan 4.420 nan 0.000 0.216 238 P C 1.220 178.446 177.300 -0.123 0.000 1.153 238 P CA 0.867 63.835 63.100 -0.221 0.000 0.848 238 P CB 0.013 31.374 31.700 -0.566 0.000 0.787 239 Y N -0.035 120.179 120.300 -0.143 0.000 2.151 239 Y HA -0.239 4.313 4.550 0.003 0.000 0.284 239 Y C 2.135 178.024 175.900 -0.018 0.000 1.166 239 Y CA 1.804 59.856 58.100 -0.080 0.000 1.163 239 Y CB -0.699 37.729 38.460 -0.054 0.000 0.974 239 Y HN -0.187 nan 8.280 nan 0.000 0.511 240 M N -0.523 119.189 119.600 0.187 0.000 2.254 240 M HA -0.182 4.300 4.480 0.003 0.000 0.265 240 M C 2.140 178.453 176.300 0.022 0.000 1.066 240 M CA 1.443 56.807 55.300 0.107 0.000 1.123 240 M CB -1.054 31.598 32.600 0.087 0.000 1.388 240 M HN 0.444 nan 8.290 nan 0.000 0.425 241 M N -0.491 119.100 119.600 -0.014 0.000 2.080 241 M HA -0.136 4.345 4.480 0.003 0.000 0.260 241 M C 2.285 178.569 176.300 -0.026 0.000 1.068 241 M CA 1.931 57.211 55.300 -0.034 0.000 1.109 241 M CB -1.247 31.319 32.600 -0.056 0.000 1.342 241 M HN 0.386 nan 8.290 nan 0.000 0.405 242 G N -0.703 108.052 108.800 -0.075 0.000 2.453 242 G HA2 -0.270 3.692 3.960 0.003 0.000 0.215 242 G HA3 -0.270 3.692 3.960 0.003 0.000 0.215 242 G C 1.342 176.176 174.900 -0.110 0.000 1.201 242 G CA 0.748 45.784 45.100 -0.107 0.000 0.784 242 G HN 0.364 nan 8.290 nan 0.000 0.545 243 Y N 1.211 121.339 120.300 -0.286 0.000 2.165 243 Y HA -0.054 4.497 4.550 0.003 0.000 0.286 243 Y C 2.689 178.519 175.900 -0.118 0.000 1.155 243 Y CA 1.429 59.381 58.100 -0.248 0.000 1.164 243 Y CB -0.212 38.072 38.460 -0.294 0.000 0.978 243 Y HN 0.105 nan 8.280 nan 0.000 0.513 244 L N -1.853 119.473 121.223 0.173 0.000 2.131 244 L HA -0.168 4.174 4.340 0.003 0.000 0.206 244 L C 2.501 179.415 176.870 0.073 0.000 1.087 244 L CA 1.052 55.971 54.840 0.130 0.000 0.767 244 L CB -0.825 41.280 42.059 0.077 0.000 0.917 244 L HN 0.021 nan 8.230 nan 0.000 0.441 245 S N 0.141 115.866 115.700 0.042 0.000 2.368 245 S HA -0.211 4.261 4.470 0.003 0.000 0.226 245 S C 2.059 176.679 174.600 0.035 0.000 1.044 245 S CA 1.757 59.981 58.200 0.040 0.000 1.062 245 S CB -0.384 62.842 63.200 0.044 0.000 0.931 245 S HN 0.182 nan 8.310 nan 0.000 0.440 246 V N 1.503 121.412 119.914 -0.007 0.000 2.255 246 V HA -0.208 3.914 4.120 0.003 0.000 0.247 246 V C 2.519 178.629 176.094 0.027 0.000 1.051 246 V CA 2.282 64.565 62.300 -0.028 0.000 1.018 246 V CB -1.565 30.174 31.823 -0.141 0.000 0.641 246 V HN 0.545 nan 8.190 nan 0.000 0.445 247 T N -0.015 114.557 114.554 0.030 0.000 2.759 247 T HA -0.171 4.181 4.350 0.003 0.000 0.269 247 T C 1.919 176.705 174.700 0.142 0.000 1.042 247 T CA 1.635 63.793 62.100 0.097 0.000 1.140 247 T CB -0.314 68.639 68.868 0.141 0.000 0.864 247 T HN 0.283 nan 8.240 nan 0.000 0.455 248 V N 1.290 121.265 119.914 0.101 0.000 2.307 248 V HA -0.079 4.042 4.120 0.003 0.000 0.245 248 V C 2.496 178.639 176.094 0.080 0.000 1.045 248 V CA 1.387 63.736 62.300 0.083 0.000 1.024 248 V CB -0.651 31.213 31.823 0.069 0.000 0.651 248 V HN 0.414 nan 8.190 nan 0.000 0.449 249 L N -1.246 120.029 121.223 0.087 0.000 2.046 249 L HA -0.221 4.120 4.340 0.003 0.000 0.208 249 L C 2.449 179.367 176.870 0.080 0.000 1.077 249 L CA 2.103 56.989 54.840 0.076 0.000 0.747 249 L CB -0.742 41.356 42.059 0.065 0.000 0.896 249 L HN 0.416 nan 8.230 nan 0.000 0.432 250 Y N 0.734 121.026 120.300 -0.014 0.000 2.081 250 Y HA -0.331 4.221 4.550 0.003 0.000 0.280 250 Y C 2.428 178.319 175.900 -0.014 0.000 1.163 250 Y CA 1.772 59.860 58.100 -0.019 0.000 1.135 250 Y CB -0.204 38.241 38.460 -0.025 0.000 0.970 250 Y HN -0.013 nan 8.280 nan 0.000 0.498 251 L N -0.382 120.855 121.223 0.025 0.000 2.042 251 L HA -0.318 4.023 4.340 0.003 0.000 0.210 251 L C 2.624 179.421 176.870 -0.122 0.000 1.076 251 L CA 1.896 56.693 54.840 -0.073 0.000 0.749 251 L CB -0.510 41.569 42.059 0.032 0.000 0.893 251 L HN 0.392 nan 8.230 nan 0.000 0.432 252 M N -0.771 118.784 119.600 -0.075 0.000 2.267 252 M HA -0.224 4.258 4.480 0.003 0.000 0.263 252 M C 1.960 178.198 176.300 -0.102 0.000 1.063 252 M CA 1.518 56.767 55.300 -0.084 0.000 1.090 252 M CB -0.310 32.269 32.600 -0.035 0.000 1.392 252 M HN 0.305 nan 8.290 nan 0.000 0.422 253 N N -0.305 118.314 118.700 -0.135 0.000 2.173 253 N HA -0.083 4.659 4.740 0.003 0.000 0.184 253 N C 1.565 176.960 175.510 -0.192 0.000 1.025 253 N CA 0.969 53.930 53.050 -0.149 0.000 0.852 253 N CB 0.052 38.450 38.487 -0.149 0.000 0.998 253 N HN 0.233 nan 8.380 nan 0.000 0.427 254 K N 1.356 121.575 120.400 -0.303 0.000 2.103 254 K HA -0.007 4.314 4.320 0.003 0.000 0.204 254 K C 2.049 178.552 176.600 -0.161 0.000 1.052 254 K CA 0.828 56.950 56.287 -0.275 0.000 0.945 254 K CB -0.063 32.176 32.500 -0.435 0.000 0.722 254 K HN 0.452 nan 8.250 nan 0.000 0.443 255 I N -4.574 115.912 120.570 -0.141 0.000 4.323 255 I HA 0.344 4.516 4.170 0.003 0.000 0.328 255 I C 0.532 176.593 176.117 -0.093 0.000 1.310 255 I CA -0.026 61.217 61.300 -0.096 0.000 1.186 255 I CB 0.938 38.894 38.000 -0.074 0.000 1.130 255 I HN 0.051 nan 8.210 nan 0.000 0.411 256 G N 1.047 109.782 108.800 -0.107 0.000 2.515 256 G HA2 -0.108 3.854 3.960 0.003 0.000 0.686 256 G HA3 -0.108 3.854 3.960 0.003 0.000 0.686 256 G C -0.085 174.725 174.900 -0.150 0.000 1.274 256 G CA -0.435 44.598 45.100 -0.112 0.000 0.874 256 G HN -0.088 nan 8.290 nan 0.000 0.631 257 V N 0.484 120.278 119.914 -0.200 0.000 2.223 257 V HA -0.211 3.911 4.120 0.003 0.000 0.244 257 V C 2.935 178.831 176.094 -0.329 0.000 1.045 257 V CA 3.046 65.138 62.300 -0.347 0.000 1.000 257 V CB -0.893 30.576 31.823 -0.590 0.000 0.635 257 V HN 0.796 nan 8.190 nan 0.000 0.445 258 Q N 0.462 120.105 119.800 -0.262 0.000 1.956 258 Q HA -0.206 4.135 4.340 0.003 0.000 0.208 258 Q C 2.157 178.059 176.000 -0.163 0.000 0.998 258 Q CA 2.266 57.944 55.803 -0.208 0.000 0.855 258 Q CB -0.674 27.987 28.738 -0.130 0.000 0.928 258 Q HN 0.627 nan 8.270 nan 0.000 0.418 259 N N -0.670 117.961 118.700 -0.116 0.000 2.096 259 N HA -0.188 4.554 4.740 0.003 0.000 0.195 259 N C 1.709 177.166 175.510 -0.088 0.000 1.017 259 N CA 1.935 54.935 53.050 -0.083 0.000 0.870 259 N CB -0.866 37.581 38.487 -0.067 0.000 1.024 259 N HN 0.289 nan 8.380 nan 0.000 0.434 260 T N 1.615 116.098 114.554 -0.117 0.000 2.684 260 T HA -0.029 4.323 4.350 0.003 0.000 0.267 260 T C 2.075 176.698 174.700 -0.128 0.000 1.036 260 T CA 0.744 62.781 62.100 -0.105 0.000 1.148 260 T CB -0.319 68.481 68.868 -0.114 0.000 0.863 260 T HN 0.167 nan 8.240 nan 0.000 0.436 261 L N 0.492 121.570 121.223 -0.241 0.000 2.079 261 L HA -0.110 4.231 4.340 0.003 0.000 0.210 261 L C 2.515 179.299 176.870 -0.143 0.000 1.081 261 L CA 0.868 55.474 54.840 -0.390 0.000 0.752 261 L CB -0.589 41.005 42.059 -0.776 0.000 0.896 261 L HN 0.283 nan 8.230 nan 0.000 0.433 262 M N -1.270 118.289 119.600 -0.069 0.000 2.446 262 M HA -0.171 4.311 4.480 0.003 0.000 0.263 262 M C 1.989 178.316 176.300 0.044 0.000 1.066 262 M CA 1.516 56.832 55.300 0.027 0.000 1.087 262 M CB -0.956 31.648 32.600 0.006 0.000 1.406 262 M HN 0.327 nan 8.290 nan 0.000 0.459 263 M N -0.752 118.862 119.600 0.022 0.000 2.541 263 M HA 0.121 4.603 4.480 0.003 0.000 0.252 263 M C 0.382 176.719 176.300 0.061 0.000 1.125 263 M CA 0.296 55.617 55.300 0.035 0.000 1.091 263 M CB 0.308 32.920 32.600 0.020 0.000 1.420 263 M HN 0.085 nan 8.290 nan 0.000 0.486 264 L N -0.084 121.195 121.223 0.093 0.000 2.387 264 L HA 0.462 4.803 4.340 0.003 0.000 0.266 264 L C -2.181 174.797 176.870 0.181 0.000 1.059 264 L CA -2.280 52.643 54.840 0.137 0.000 0.801 264 L CB -0.166 41.988 42.059 0.159 0.000 1.223 264 L HN -0.206 nan 8.230 nan 0.000 0.456 265 P HA 0.154 nan 4.420 nan 0.000 0.269 265 P C -1.251 176.112 177.300 0.104 0.000 1.215 265 P CA -0.097 63.069 63.100 0.110 0.000 0.780 265 P CB 0.480 32.234 31.700 0.090 0.000 0.898 266 K N 0.413 120.817 120.400 0.006 0.000 2.267 266 K HA 0.660 4.982 4.320 0.003 0.000 0.246 266 K C -0.936 175.601 176.600 -0.104 0.000 0.954 266 K CA -1.147 55.052 56.287 -0.147 0.000 0.824 266 K CB 2.040 34.431 32.500 -0.182 0.000 1.167 266 K HN 0.248 nan 8.250 nan 0.000 0.431 267 V N -0.664 119.159 119.914 -0.152 0.000 2.525 267 V HA 0.375 4.497 4.120 0.003 0.000 0.299 267 V C 0.319 176.347 176.094 -0.110 0.000 1.034 267 V CA -0.697 61.550 62.300 -0.088 0.000 0.863 267 V CB 1.658 33.454 31.823 -0.044 0.000 0.999 267 V HN 0.866 nan 8.190 nan 0.000 0.423 268 K N 3.317 123.670 120.400 -0.079 0.000 2.352 268 K HA 0.218 4.540 4.320 0.003 0.000 0.194 268 K C 0.361 176.932 176.600 -0.047 0.000 1.038 268 K CA 0.294 56.540 56.287 -0.069 0.000 1.023 268 K CB 0.723 33.190 32.500 -0.054 0.000 0.840 268 K HN 0.655 nan 8.250 nan 0.000 0.519 269 V N 3.884 123.773 119.914 -0.041 0.000 2.814 269 V HA -0.210 3.911 4.120 0.003 0.000 0.298 269 V C 0.453 176.529 176.094 -0.030 0.000 1.195 269 V CA 1.784 64.064 62.300 -0.033 0.000 1.323 269 V CB -0.249 31.554 31.823 -0.034 0.000 0.842 269 V HN 0.618 nan 8.190 nan 0.000 0.494 270 D N 2.635 123.019 120.400 -0.025 0.000 3.196 270 D HA -0.112 4.529 4.640 0.003 0.000 0.237 270 D C 1.071 177.361 176.300 -0.016 0.000 0.807 270 D CA 1.876 55.864 54.000 -0.020 0.000 2.019 270 D CB -1.593 39.196 40.800 -0.019 0.000 1.261 270 D HN 1.055 nan 8.370 nan 0.000 0.608 271 G N -0.039 108.751 108.800 -0.017 0.000 4.386 271 G HA2 0.258 4.219 3.960 0.003 0.000 0.219 271 G HA3 0.258 4.219 3.960 0.003 0.000 0.219 271 G C -0.502 174.391 174.900 -0.012 0.000 0.758 271 G CA 0.608 45.700 45.100 -0.012 0.000 0.861 271 G HN 0.601 nan 8.290 nan 0.000 0.642 272 K N 0.333 120.724 120.400 -0.015 0.000 2.477 272 K HA 0.785 5.107 4.320 0.003 0.000 0.255 272 K C -0.408 176.171 176.600 -0.035 0.000 0.952 272 K CA -0.802 55.477 56.287 -0.013 0.000 0.826 272 K CB 2.340 34.843 32.500 0.005 0.000 1.331 272 K HN 0.094 nan 8.250 nan 0.000 0.437 273 V N 1.515 121.399 119.914 -0.050 0.000 2.775 273 V HA 0.328 4.450 4.120 0.003 0.000 0.299 273 V C -0.256 175.733 176.094 -0.176 0.000 1.062 273 V CA -0.094 62.120 62.300 -0.144 0.000 1.063 273 V CB 0.873 32.590 31.823 -0.177 0.000 0.994 273 V HN 0.921 nan 8.190 nan 0.000 0.483 274 D N 0.579 120.794 120.400 -0.308 0.000 2.570 274 D HA 0.507 5.149 4.640 0.003 0.000 0.244 274 D C -1.624 174.402 176.300 -0.456 0.000 1.178 274 D CA -0.472 53.389 54.000 -0.230 0.000 0.881 274 D CB 1.873 42.654 40.800 -0.031 0.000 1.453 274 D HN 0.404 nan 8.370 nan 0.000 0.447 275 Y N -0.017 120.343 120.300 0.100 0.000 2.429 275 Y HA 0.711 5.263 4.550 0.003 0.000 0.342 275 Y C -0.274 175.710 175.900 0.139 0.000 1.004 275 Y CA -0.868 57.294 58.100 0.104 0.000 1.075 275 Y CB 2.236 40.756 38.460 0.100 0.000 1.214 275 Y HN 0.038 nan 8.280 nan 0.000 0.455 276 V N 4.331 124.398 119.914 0.255 0.000 2.882 276 V HA 0.307 4.428 4.120 0.003 0.000 0.295 276 V C -0.983 175.218 176.094 0.179 0.000 1.273 276 V CA -0.904 61.547 62.300 0.251 0.000 0.949 276 V CB 2.190 34.168 31.823 0.259 0.000 1.071 276 V HN 0.613 nan 8.190 nan 0.000 0.432 277 I N 3.553 124.198 120.570 0.125 0.000 2.347 277 I HA 0.293 4.465 4.170 0.003 0.000 0.283 277 I C -0.116 176.028 176.117 0.046 0.000 1.058 277 I CA -0.347 60.995 61.300 0.071 0.000 1.202 277 I CB 1.135 39.158 38.000 0.038 0.000 1.386 277 I HN 0.553 nan 8.210 nan 0.000 0.475 278 D N 5.115 125.566 120.400 0.085 0.000 2.389 278 D HA -0.031 4.610 4.640 0.003 0.000 0.263 278 D C 1.418 177.751 176.300 0.056 0.000 1.255 278 D CA 0.226 54.281 54.000 0.091 0.000 0.914 278 D CB 1.124 41.985 40.800 0.101 0.000 1.116 278 D HN 0.625 nan 8.370 nan 0.000 0.502 279 T N 1.005 115.584 114.554 0.042 0.000 3.113 279 T HA 0.329 4.681 4.350 0.003 0.000 0.256 279 T C 1.102 175.832 174.700 0.050 0.000 1.131 279 T CA 0.196 62.316 62.100 0.034 0.000 1.074 279 T CB -0.148 68.731 68.868 0.018 0.000 0.944 279 T HN 0.645 nan 8.240 nan 0.000 0.516 280 G N -0.122 108.719 108.800 0.067 0.000 2.699 280 G HA2 0.159 4.121 3.960 0.003 0.000 0.686 280 G HA3 0.159 4.121 3.960 0.003 0.000 0.686 280 G C -1.035 173.913 174.900 0.079 0.000 1.301 280 G CA -0.512 44.628 45.100 0.067 0.000 0.816 280 G HN 1.118 nan 8.290 nan 0.000 0.595 281 V N 1.094 121.051 119.914 0.072 0.000 2.924 281 V HA 0.648 4.770 4.120 0.003 0.000 0.300 281 V C -1.599 174.525 176.094 0.051 0.000 1.227 281 V CA -0.731 61.606 62.300 0.062 0.000 0.954 281 V CB 2.171 34.026 31.823 0.054 0.000 1.055 281 V HN 0.937 nan 8.190 nan 0.000 0.429 282 D N 4.942 125.375 120.400 0.055 0.000 2.481 282 D HA 0.332 4.973 4.640 0.003 0.000 0.246 282 D C -0.423 175.864 176.300 -0.022 0.000 1.109 282 D CA -0.274 53.771 54.000 0.075 0.000 0.845 282 D CB 2.485 43.438 40.800 0.255 0.000 1.160 282 D HN 0.335 nan 8.370 nan 0.000 0.534 283 V N 2.791 122.688 119.914 -0.027 0.000 2.450 283 V HA 0.018 4.140 4.120 0.003 0.000 0.281 283 V C 0.423 176.468 176.094 -0.083 0.000 1.019 283 V CA 0.006 62.267 62.300 -0.065 0.000 1.062 283 V CB 0.826 32.628 31.823 -0.035 0.000 0.979 283 V HN 0.267 nan 8.190 nan 0.000 0.477 284 V N 5.257 125.080 119.914 -0.153 0.000 2.459 284 V HA 0.733 4.854 4.120 0.003 0.000 0.295 284 V C 0.241 176.265 176.094 -0.116 0.000 1.029 284 V CA -0.341 61.834 62.300 -0.208 0.000 0.874 284 V CB 1.962 33.513 31.823 -0.453 0.000 0.985 284 V HN 0.993 nan 8.190 nan 0.000 0.438 285 T N 1.757 116.266 114.554 -0.075 0.000 2.896 285 T HA 0.506 4.857 4.350 0.003 0.000 0.297 285 T C -2.462 172.229 174.700 -0.016 0.000 1.108 285 T CA -2.084 59.997 62.100 -0.032 0.000 1.004 285 T CB 2.422 71.282 68.868 -0.013 0.000 1.159 285 T HN 0.307 nan 8.240 nan 0.000 0.499 286 P HA -0.044 nan 4.420 nan 0.000 0.219 286 P C 1.217 178.526 177.300 0.016 0.000 1.146 286 P CA 0.912 64.022 63.100 0.017 0.000 0.808 286 P CB 0.250 31.966 31.700 0.027 0.000 0.779 287 E N 0.483 120.690 120.200 0.012 0.000 2.016 287 E HA -0.166 4.185 4.350 0.003 0.000 0.190 287 E C 1.270 177.879 176.600 0.015 0.000 0.985 287 E CA 1.285 57.693 56.400 0.012 0.000 0.802 287 E CB -0.321 29.385 29.700 0.010 0.000 0.762 287 E HN 0.188 nan 8.360 nan 0.000 0.448 288 N N 0.659 119.368 118.700 0.015 0.000 2.362 288 N HA -0.065 4.676 4.740 0.003 0.000 0.204 288 N C 1.367 176.907 175.510 0.050 0.000 1.166 288 N CA 0.065 53.133 53.050 0.030 0.000 0.831 288 N CB 0.120 38.626 38.487 0.032 0.000 1.008 288 N HN 0.196 nan 8.380 nan 0.000 0.472 289 L N 0.612 121.854 121.223 0.032 0.000 1.994 289 L HA -0.102 4.240 4.340 0.003 0.000 0.208 289 L C 0.993 177.918 176.870 0.092 0.000 1.071 289 L CA 1.990 56.858 54.840 0.046 0.000 0.745 289 L CB -0.719 41.356 42.059 0.027 0.000 0.892 289 L HN 0.014 nan 8.230 nan 0.000 0.431 290 D N -0.851 119.574 120.400 0.042 0.000 2.144 290 D HA -0.199 4.442 4.640 0.003 0.000 0.199 290 D C 2.040 178.353 176.300 0.021 0.000 0.984 290 D CA 1.175 55.182 54.000 0.011 0.000 0.834 290 D CB -0.019 40.774 40.800 -0.012 0.000 0.955 290 D HN 0.400 nan 8.370 nan 0.000 0.465 291 E N -1.166 119.059 120.200 0.041 0.000 2.427 291 E HA -0.110 4.242 4.350 0.003 0.000 0.196 291 E C 1.392 178.022 176.600 0.050 0.000 1.028 291 E CA 0.339 56.756 56.400 0.029 0.000 0.864 291 E CB -0.094 29.623 29.700 0.027 0.000 0.813 291 E HN 0.485 nan 8.360 nan 0.000 0.514 292 Y N -0.072 120.206 120.300 -0.036 0.000 2.201 292 Y HA -0.000 4.551 4.550 0.003 0.000 0.292 292 Y C 1.545 177.418 175.900 -0.046 0.000 1.119 292 Y CA 1.276 59.356 58.100 -0.033 0.000 1.127 292 Y CB -0.144 38.303 38.460 -0.021 0.000 1.019 292 Y HN -0.011 nan 8.280 nan 0.000 0.514 293 L N 1.012 122.243 121.223 0.013 0.000 2.043 293 L HA -0.277 4.064 4.340 0.003 0.000 0.212 293 L C 2.588 179.344 176.870 -0.190 0.000 1.075 293 L CA 2.193 56.961 54.840 -0.119 0.000 0.752 293 L CB -0.783 41.241 42.059 -0.059 0.000 0.891 293 L HN 0.184 nan 8.230 nan 0.000 0.432 294 K N 0.875 121.196 120.400 -0.131 0.000 2.032 294 K HA -0.277 4.045 4.320 0.003 0.000 0.209 294 K C 2.292 178.798 176.600 -0.158 0.000 1.048 294 K CA 1.844 58.058 56.287 -0.122 0.000 0.927 294 K CB -0.110 32.342 32.500 -0.080 0.000 0.712 294 K HN 0.133 nan 8.250 nan 0.000 0.441 295 K N -0.088 120.199 120.400 -0.188 0.000 2.044 295 K HA -0.171 4.150 4.320 0.003 0.000 0.210 295 K C 2.129 178.573 176.600 -0.259 0.000 1.049 295 K CA 1.782 57.946 56.287 -0.205 0.000 0.927 295 K CB -0.029 32.346 32.500 -0.208 0.000 0.713 295 K HN 0.161 nan 8.250 nan 0.000 0.443 296 M N 0.723 120.092 119.600 -0.385 0.000 2.213 296 M HA -0.149 4.333 4.480 0.003 0.000 0.263 296 M C 1.957 178.110 176.300 -0.246 0.000 1.062 296 M CA 1.523 56.611 55.300 -0.353 0.000 1.105 296 M CB -0.753 31.590 32.600 -0.429 0.000 1.385 296 M HN 0.293 nan 8.290 nan 0.000 0.417 297 E N 0.440 120.517 120.200 -0.205 0.000 2.028 297 E HA -0.195 4.157 4.350 0.003 0.000 0.190 297 E C 1.618 178.133 176.600 -0.141 0.000 0.984 297 E CA 1.124 57.429 56.400 -0.159 0.000 0.800 297 E CB 0.142 29.764 29.700 -0.129 0.000 0.758 297 E HN 0.304 nan 8.360 nan 0.000 0.448 298 E N 0.011 120.134 120.200 -0.129 0.000 2.401 298 E HA -0.075 4.277 4.350 0.003 0.000 0.199 298 E C 1.390 177.923 176.600 -0.112 0.000 1.023 298 E CA 0.447 56.783 56.400 -0.106 0.000 0.859 298 E CB 0.122 29.767 29.700 -0.090 0.000 0.780 298 E HN 0.287 nan 8.360 nan 0.000 0.523 299 L N -1.451 119.688 121.223 -0.140 0.000 2.585 299 L HA 0.171 4.513 4.340 0.003 0.000 0.226 299 L C 1.037 177.809 176.870 -0.164 0.000 1.113 299 L CA 0.583 55.339 54.840 -0.140 0.000 0.876 299 L CB -0.067 41.903 42.059 -0.149 0.000 1.072 299 L HN 0.337 nan 8.230 nan 0.000 0.468 300 G N 1.675 110.368 108.800 -0.178 0.000 2.198 300 G HA2 -0.282 3.680 3.960 0.003 0.000 0.257 300 G HA3 -0.282 3.680 3.960 0.003 0.000 0.257 300 G C 0.104 174.795 174.900 -0.349 0.000 1.042 300 G CA 0.032 45.009 45.100 -0.204 0.000 0.791 300 G HN 0.338 nan 8.290 nan 0.000 0.502 301 I N 0.850 121.194 120.570 -0.376 0.000 2.354 301 I HA 0.321 4.492 4.170 0.003 0.000 0.292 301 I C -2.125 173.745 176.117 -0.412 0.000 0.989 301 I CA -2.534 58.433 61.300 -0.555 0.000 1.188 301 I CB 1.947 39.732 38.000 -0.359 0.000 1.342 301 I HN -0.141 nan 8.210 nan 0.000 0.457 302 P HA 0.267 nan 4.420 nan 0.000 0.282 302 P C -0.827 176.406 177.300 -0.112 0.000 1.274 302 P CA -0.195 62.776 63.100 -0.216 0.000 0.770 302 P CB 0.569 32.178 31.700 -0.151 0.000 0.867 303 I N 3.592 124.123 120.570 -0.066 0.000 2.354 303 I HA 0.269 4.441 4.170 0.003 0.000 0.286 303 I C 0.720 176.875 176.117 0.064 0.000 1.007 303 I CA -1.025 60.283 61.300 0.013 0.000 1.167 303 I CB 1.021 39.033 38.000 0.019 0.000 1.320 303 I HN 0.310 nan 8.210 nan 0.000 0.458 304 K N 5.740 126.194 120.400 0.091 0.000 2.270 304 K HA 0.364 4.686 4.320 0.003 0.000 0.276 304 K C -1.380 175.348 176.600 0.213 0.000 1.023 304 K CA -0.002 56.352 56.287 0.113 0.000 0.955 304 K CB 1.042 33.584 32.500 0.069 0.000 0.975 304 K HN 0.319 nan 8.250 nan 0.000 0.471 305 F N 0.000 119.953 119.950 0.005 0.000 2.286 305 F HA 0.000 4.529 4.527 0.003 0.000 0.279 305 F CA 0.000 58.003 58.000 0.004 0.000 1.383 305 F CB 0.000 39.003 39.000 0.005 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574