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_C 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 L N 1.362 122.608 121.223 0.039 0.000 2.467 2 L HA 0.588 4.929 4.340 0.002 0.000 0.270 2 L C -0.154 176.727 176.870 0.019 0.000 1.205 2 L CA 0.122 54.981 54.840 0.032 0.000 0.828 2 L CB 1.175 43.269 42.059 0.058 0.000 1.101 2 L HN 0.808 nan 8.230 nan 0.000 0.479 3 T N 2.888 117.439 114.554 -0.005 0.000 2.886 3 T HA 0.618 4.969 4.350 0.002 0.000 0.292 3 T C -0.553 174.106 174.700 -0.068 0.000 1.012 3 T CA -0.373 61.707 62.100 -0.034 0.000 0.982 3 T CB 1.728 70.572 68.868 -0.040 0.000 1.018 3 T HN 0.256 nan 8.240 nan 0.000 0.451 4 I N 1.883 122.397 120.570 -0.094 0.000 2.466 4 I HA 0.561 4.732 4.170 0.002 0.000 0.289 4 I C 0.587 176.567 176.117 -0.227 0.000 1.026 4 I CA -0.695 60.532 61.300 -0.122 0.000 1.078 4 I CB 1.932 39.901 38.000 -0.051 0.000 1.249 4 I HN 0.757 nan 8.210 nan 0.000 0.429 5 G N 5.478 114.050 108.800 -0.380 0.000 2.356 5 G HA2 0.606 4.567 3.960 0.002 0.000 0.298 5 G HA3 0.606 4.567 3.960 0.002 0.000 0.298 5 G C -0.918 173.856 174.900 -0.209 0.000 1.145 5 G CA -0.284 44.418 45.100 -0.663 0.000 0.850 5 G HN 0.339 nan 8.290 nan 0.000 0.487 6 V N 3.014 122.927 119.914 -0.002 0.000 2.588 6 V HA 0.469 4.590 4.120 0.002 0.000 0.304 6 V C -0.304 175.911 176.094 0.201 0.000 1.042 6 V CA -0.600 61.809 62.300 0.180 0.000 0.877 6 V CB 1.709 33.739 31.823 0.344 0.000 0.996 6 V HN 0.658 nan 8.190 nan 0.000 0.425 7 I N 3.712 124.368 120.570 0.143 0.000 2.411 7 I HA 0.606 4.777 4.170 0.002 0.000 0.284 7 I C 0.899 176.882 176.117 -0.223 0.000 1.012 7 I CA -0.095 61.208 61.300 0.005 0.000 1.119 7 I CB 1.770 39.862 38.000 0.154 0.000 1.261 7 I HN 0.760 nan 8.210 nan 0.000 0.448 8 G N 4.413 112.823 108.800 -0.651 0.000 2.509 8 G HA2 0.375 4.336 3.960 0.002 0.000 0.269 8 G HA3 0.375 4.336 3.960 0.002 0.000 0.269 8 G C 0.373 174.635 174.900 -1.064 0.000 1.416 8 G CA -0.185 44.183 45.100 -1.220 0.000 1.052 8 G HN 0.597 nan 8.290 nan 0.000 0.542 9 K N -1.463 118.084 120.400 -1.422 0.000 2.424 9 K HA 0.256 4.577 4.320 0.002 0.000 0.198 9 K C 0.664 177.049 176.600 -0.358 0.000 1.190 9 K CA 0.615 56.589 56.287 -0.523 0.000 0.935 9 K CB 0.828 33.351 32.500 0.038 0.000 1.087 9 K HN 0.523 nan 8.250 nan 0.000 0.524 10 S N -0.987 114.425 115.700 -0.480 0.000 2.672 10 S HA 0.355 4.826 4.470 0.002 0.000 0.271 10 S C -1.085 173.490 174.600 -0.042 0.000 1.171 10 S CA -0.950 57.189 58.200 -0.101 0.000 0.817 10 S CB 1.581 64.947 63.200 0.277 0.000 1.150 10 S HN -0.191 nan 8.310 nan 0.000 0.478 11 V N 3.327 123.317 119.914 0.127 0.000 2.339 11 V HA 0.541 4.662 4.120 0.002 0.000 0.261 11 V C -0.243 176.054 176.094 0.339 0.000 1.058 11 V CA 0.159 62.566 62.300 0.179 0.000 0.897 11 V CB -0.314 31.575 31.823 0.109 0.000 1.052 11 V HN 0.892 nan 8.190 nan 0.000 0.480 12 H N 6.333 125.561 119.070 0.264 0.000 3.064 12 H HA 0.306 4.863 4.556 0.002 0.000 0.352 12 H C -2.458 172.980 175.328 0.183 0.000 1.260 12 H CA -1.353 54.797 56.048 0.171 0.000 1.160 12 H CB 3.097 32.871 29.762 0.020 0.000 1.879 12 H HN 0.177 nan 8.280 nan 0.000 0.544 13 P HA -0.205 nan 4.420 nan 0.000 0.217 13 P C 1.316 178.747 177.300 0.219 0.000 1.148 13 P CA 1.448 64.566 63.100 0.030 0.000 0.834 13 P CB -0.190 31.442 31.700 -0.114 0.000 0.783 14 Y N -1.142 119.366 120.300 0.347 0.000 2.097 14 Y HA -0.210 4.341 4.550 0.002 0.000 0.282 14 Y C 1.970 177.829 175.900 -0.069 0.000 1.152 14 Y CA 1.550 59.666 58.100 0.027 0.000 1.136 14 Y CB -1.122 37.196 38.460 -0.236 0.000 0.975 14 Y HN -0.080 nan 8.280 nan 0.000 0.498 15 W N 0.030 121.368 121.300 0.063 0.000 2.519 15 W HA -0.068 4.593 4.660 0.002 0.000 0.266 15 W C 2.652 179.150 176.519 -0.034 0.000 1.253 15 W CA 1.193 58.536 57.345 -0.003 0.000 1.274 15 W CB -0.388 29.218 29.460 0.243 0.000 1.114 15 W HN -0.039 nan 8.180 nan 0.000 0.596 16 S N 0.119 115.929 115.700 0.183 0.000 2.368 16 S HA -0.254 4.217 4.470 0.002 0.000 0.225 16 S C 1.643 176.206 174.600 -0.061 0.000 1.030 16 S CA 1.408 59.641 58.200 0.055 0.000 0.999 16 S CB -0.464 62.778 63.200 0.070 0.000 0.844 16 S HN 0.388 nan 8.310 nan 0.000 0.459 17 Q N 0.362 120.116 119.800 -0.077 0.000 2.096 17 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 17 Q C 2.276 178.180 176.000 -0.159 0.000 0.982 17 Q CA 1.532 57.285 55.803 -0.084 0.000 0.850 17 Q CB -0.373 28.297 28.738 -0.113 0.000 0.901 17 Q HN 0.368 nan 8.270 nan 0.000 0.422 18 V N 0.858 120.596 119.914 -0.294 0.000 2.295 18 V HA -0.290 3.831 4.120 0.002 0.000 0.246 18 V C 2.171 178.029 176.094 -0.394 0.000 1.049 18 V CA 2.185 64.309 62.300 -0.292 0.000 1.024 18 V CB -0.621 31.106 31.823 -0.160 0.000 0.648 18 V HN 0.435 nan 8.190 nan 0.000 0.447 19 E N -0.081 119.746 120.200 -0.622 0.000 2.058 19 E HA -0.340 4.011 4.350 0.002 0.000 0.194 19 E C 2.292 178.598 176.600 -0.489 0.000 0.997 19 E CA 1.832 57.629 56.400 -1.005 0.000 0.801 19 E CB -0.154 28.907 29.700 -1.066 0.000 0.746 19 E HN 0.663 nan 8.360 nan 0.000 0.450 20 Q N -0.313 119.315 119.800 -0.286 0.000 2.152 20 Q HA -0.172 4.169 4.340 0.002 0.000 0.206 20 Q C 1.962 177.808 176.000 -0.257 0.000 0.985 20 Q CA 1.999 57.719 55.803 -0.137 0.000 0.863 20 Q CB -0.412 28.347 28.738 0.035 0.000 0.904 20 Q HN 0.405 nan 8.270 nan 0.000 0.422 21 G N -0.399 108.108 108.800 -0.489 0.000 2.484 21 G HA2 -0.246 3.715 3.960 0.002 0.000 0.215 21 G HA3 -0.246 3.715 3.960 0.002 0.000 0.215 21 G C 1.401 175.989 174.900 -0.519 0.000 1.219 21 G CA 1.110 45.722 45.100 -0.813 0.000 0.791 21 G HN 0.303 nan 8.290 nan 0.000 0.550 22 V N 1.203 120.881 119.914 -0.393 0.000 2.250 22 V HA -0.329 3.792 4.120 0.002 0.000 0.253 22 V C 2.794 178.707 176.094 -0.303 0.000 1.065 22 V CA 2.705 64.824 62.300 -0.303 0.000 1.039 22 V CB -0.708 30.973 31.823 -0.236 0.000 0.647 22 V HN 0.381 nan 8.190 nan 0.000 0.446 23 K N 0.286 120.525 120.400 -0.269 0.000 2.009 23 K HA -0.168 4.153 4.320 0.002 0.000 0.210 23 K C 2.353 178.820 176.600 -0.221 0.000 1.049 23 K CA 1.706 57.876 56.287 -0.194 0.000 0.929 23 K CB -0.629 31.789 32.500 -0.137 0.000 0.714 23 K HN 0.483 nan 8.250 nan 0.000 0.440 24 A N 1.368 124.046 122.820 -0.237 0.000 1.940 24 A HA -0.171 4.150 4.320 0.002 0.000 0.219 24 A C 2.340 179.661 177.584 -0.439 0.000 1.176 24 A CA 2.006 53.931 52.037 -0.185 0.000 0.631 24 A CB -0.837 18.180 19.000 0.028 0.000 0.814 24 A HN 0.373 nan 8.150 nan 0.000 0.446 25 A N -0.437 121.857 122.820 -0.876 0.000 1.835 25 A HA 0.141 4.462 4.320 0.002 0.000 0.215 25 A C 2.537 179.780 177.584 -0.569 0.000 1.199 25 A CA 2.021 53.325 52.037 -1.222 0.000 0.615 25 A CB -1.660 16.650 19.000 -1.149 0.000 0.838 25 A HN 0.876 nan 8.150 nan 0.000 0.444 26 G N -0.214 108.347 108.800 -0.398 0.000 2.556 26 G HA2 -0.394 3.567 3.960 0.002 0.000 0.220 26 G HA3 -0.394 3.567 3.960 0.002 0.000 0.220 26 G C 1.656 176.432 174.900 -0.207 0.000 1.156 26 G CA 1.691 46.638 45.100 -0.254 0.000 0.766 26 G HN 0.654 nan 8.290 nan 0.000 0.583 27 K N 0.605 120.895 120.400 -0.183 0.000 2.032 27 K HA 0.044 4.365 4.320 0.002 0.000 0.209 27 K C 2.769 179.296 176.600 -0.122 0.000 1.048 27 K CA 1.518 57.731 56.287 -0.122 0.000 0.927 27 K CB -0.403 32.045 32.500 -0.087 0.000 0.712 27 K HN 0.221 nan 8.250 nan 0.000 0.441 28 A N 0.655 123.387 122.820 -0.146 0.000 2.015 28 A HA -0.050 4.271 4.320 0.002 0.000 0.219 28 A C 1.983 179.474 177.584 -0.156 0.000 1.163 28 A CA 1.144 53.121 52.037 -0.101 0.000 0.646 28 A CB -0.326 18.661 19.000 -0.023 0.000 0.806 28 A HN 0.360 nan 8.150 nan 0.000 0.448 29 L N -1.708 119.354 121.223 -0.269 0.000 2.463 29 L HA 0.236 4.577 4.340 0.002 0.000 0.219 29 L C 1.306 177.991 176.870 -0.308 0.000 1.088 29 L CA 0.510 55.087 54.840 -0.437 0.000 0.849 29 L CB -0.077 41.488 42.059 -0.823 0.000 1.012 29 L HN 0.553 nan 8.230 nan 0.000 0.468 30 G N 1.440 110.130 108.800 -0.184 0.000 2.546 30 G HA2 -0.155 3.806 3.960 0.002 0.000 0.285 30 G HA3 -0.155 3.806 3.960 0.002 0.000 0.285 30 G C -0.670 174.199 174.900 -0.051 0.000 1.105 30 G CA 0.280 45.328 45.100 -0.087 0.000 1.189 30 G HN 0.151 nan 8.290 nan 0.000 0.534 31 V N 0.742 120.612 119.914 -0.072 0.000 2.924 31 V HA 0.577 4.698 4.120 0.002 0.000 0.300 31 V C -0.976 175.093 176.094 -0.041 0.000 1.227 31 V CA -1.055 61.232 62.300 -0.022 0.000 0.954 31 V CB 1.993 33.822 31.823 0.010 0.000 1.055 31 V HN 0.360 nan 8.190 nan 0.000 0.429 32 D N 3.442 123.830 120.400 -0.020 0.000 2.341 32 D HA 0.511 5.152 4.640 0.002 0.000 0.245 32 D C 0.051 176.328 176.300 -0.039 0.000 1.106 32 D CA 0.376 54.360 54.000 -0.026 0.000 0.905 32 D CB 1.751 42.543 40.800 -0.013 0.000 1.202 32 D HN 0.867 nan 8.370 nan 0.000 0.426 33 T N -1.203 113.332 114.554 -0.033 0.000 2.841 33 T HA 0.516 4.867 4.350 0.002 0.000 0.285 33 T C -0.218 174.492 174.700 0.017 0.000 0.991 33 T CA -1.092 60.991 62.100 -0.029 0.000 0.966 33 T CB 1.658 70.506 68.868 -0.035 0.000 0.962 33 T HN -0.047 nan 8.240 nan 0.000 0.438 34 K N 2.685 123.077 120.400 -0.015 0.000 2.354 34 K HA 0.508 4.829 4.320 0.002 0.000 0.257 34 K C -1.299 175.442 176.600 0.234 0.000 1.062 34 K CA -0.716 55.624 56.287 0.088 0.000 0.971 34 K CB 0.337 32.820 32.500 -0.027 0.000 1.305 34 K HN 0.667 nan 8.250 nan 0.000 0.449 35 F N 4.222 124.259 119.950 0.145 0.000 2.404 35 F HA 0.549 5.077 4.527 0.002 0.000 0.339 35 F C -0.973 174.997 175.800 0.283 0.000 1.105 35 F CA -0.859 57.244 58.000 0.172 0.000 1.087 35 F CB 0.569 39.621 39.000 0.088 0.000 1.143 35 F HN 0.438 nan 8.300 nan 0.000 0.491 36 F N 7.607 127.160 119.950 -0.662 0.000 2.607 36 F HA 0.570 5.098 4.527 0.002 0.000 0.322 36 F C -1.998 173.370 175.800 -0.720 0.000 1.176 36 F CA -0.941 56.740 58.000 -0.530 0.000 0.977 36 F CB 1.191 40.053 39.000 -0.230 0.000 1.242 36 F HN 0.361 nan 8.300 nan 0.000 0.465 37 V N 4.140 123.198 119.914 -1.427 0.000 2.540 37 V HA 0.758 4.879 4.120 0.002 0.000 0.302 37 V C -2.771 172.634 176.094 -1.148 0.000 1.035 37 V CA -2.481 59.010 62.300 -1.348 0.000 0.873 37 V CB 1.349 32.673 31.823 -0.832 0.000 0.992 37 V HN 0.639 nan 8.190 nan 0.000 0.428 38 P HA 0.195 nan 4.420 nan 0.000 0.271 38 P C 0.420 177.616 177.300 -0.173 0.000 1.233 38 P CA -0.129 62.745 63.100 -0.377 0.000 0.789 38 P CB 0.602 32.169 31.700 -0.222 0.000 0.951 39 Q N 0.871 120.644 119.800 -0.043 0.000 1.984 39 Q HA -0.067 4.274 4.340 0.002 0.000 0.196 39 Q C 0.442 176.445 176.000 0.006 0.000 0.975 39 Q CA 1.606 57.409 55.803 -0.001 0.000 0.827 39 Q CB -0.524 28.226 28.738 0.021 0.000 0.894 39 Q HN 0.571 nan 8.270 nan 0.000 0.438 40 K N 1.002 121.400 120.400 -0.003 0.000 2.213 40 K HA 0.385 4.706 4.320 0.002 0.000 0.270 40 K C -0.140 176.450 176.600 -0.017 0.000 1.002 40 K CA -0.507 55.775 56.287 -0.009 0.000 0.868 40 K CB 1.105 33.597 32.500 -0.014 0.000 1.093 40 K HN 0.142 nan 8.250 nan 0.000 0.454 41 C N 1.803 121.097 119.300 -0.010 0.000 2.638 41 C HA 0.222 4.683 4.460 0.002 0.000 0.400 41 C C -0.374 174.610 174.990 -0.010 0.000 1.421 41 C CA -0.642 58.369 59.018 -0.012 0.000 1.492 41 C CB -1.705 26.057 27.740 0.035 0.000 2.372 41 C HN 0.870 nan 8.230 nan 0.000 0.618 42 D N 2.695 123.087 120.400 -0.013 0.000 2.593 42 D HA 0.311 4.952 4.640 0.002 0.000 0.251 42 D C 0.571 176.872 176.300 0.002 0.000 1.140 42 D CA -0.793 53.206 54.000 -0.003 0.000 0.855 42 D CB 1.081 41.880 40.800 -0.001 0.000 1.267 42 D HN 0.459 nan 8.370 nan 0.000 0.532 43 I N 4.145 124.719 120.570 0.007 0.000 2.300 43 I HA -0.248 3.923 4.170 0.002 0.000 0.252 43 I C 1.242 177.365 176.117 0.011 0.000 1.119 43 I CA 1.685 62.992 61.300 0.012 0.000 1.384 43 I CB -0.259 37.750 38.000 0.015 0.000 1.062 43 I HN 0.450 nan 8.210 nan 0.000 0.426 44 N N 0.737 119.440 118.700 0.006 0.000 2.171 44 N HA -0.070 4.671 4.740 0.002 0.000 0.184 44 N C 1.940 177.451 175.510 0.002 0.000 1.021 44 N CA 1.397 54.447 53.050 -0.000 0.000 0.854 44 N CB -0.266 38.218 38.487 -0.006 0.000 0.994 44 N HN 0.525 nan 8.380 nan 0.000 0.426 45 A N 1.613 124.445 122.820 0.020 0.000 1.903 45 A HA -0.259 4.062 4.320 0.002 0.000 0.219 45 A C 2.182 179.816 177.584 0.083 0.000 1.191 45 A CA 1.661 53.733 52.037 0.058 0.000 0.638 45 A CB -0.831 18.240 19.000 0.117 0.000 0.823 45 A HN 0.386 nan 8.150 nan 0.000 0.451 46 Q N -1.199 118.652 119.800 0.084 0.000 2.030 46 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 46 Q C 2.068 178.083 176.000 0.025 0.000 0.986 46 Q CA 1.522 57.379 55.803 0.089 0.000 0.843 46 Q CB -0.327 28.436 28.738 0.041 0.000 0.904 46 Q HN 0.531 nan 8.270 nan 0.000 0.420 47 L N 0.861 122.087 121.223 0.005 0.000 2.012 47 L HA -0.236 4.106 4.340 0.002 0.000 0.210 47 L C 2.375 179.215 176.870 -0.050 0.000 1.073 47 L CA 1.736 56.569 54.840 -0.011 0.000 0.748 47 L CB -1.046 41.008 42.059 -0.008 0.000 0.891 47 L HN 0.279 nan 8.230 nan 0.000 0.431 48 Q N -1.070 118.688 119.800 -0.070 0.000 1.943 48 Q HA -0.339 4.002 4.340 0.002 0.000 0.213 48 Q C 2.259 178.131 176.000 -0.214 0.000 1.017 48 Q CA 2.627 58.356 55.803 -0.123 0.000 0.874 48 Q CB -0.379 28.282 28.738 -0.128 0.000 0.960 48 Q HN 0.338 nan 8.270 nan 0.000 0.417 49 M N 0.335 119.744 119.600 -0.319 0.000 2.331 49 M HA -0.178 4.303 4.480 0.002 0.000 0.260 49 M C 1.634 177.615 176.300 -0.533 0.000 1.072 49 M CA 1.113 56.051 55.300 -0.603 0.000 1.065 49 M CB -0.317 31.812 32.600 -0.785 0.000 1.392 49 M HN 0.285 nan 8.290 nan 0.000 0.427 50 L N -0.093 121.011 121.223 -0.199 0.000 2.049 50 L HA -0.040 4.301 4.340 0.002 0.000 0.203 50 L C 2.170 179.044 176.870 0.006 0.000 1.074 50 L CA 1.757 56.590 54.840 -0.012 0.000 0.749 50 L CB -0.997 41.084 42.059 0.037 0.000 0.907 50 L HN 0.283 nan 8.230 nan 0.000 0.439 51 E N -0.610 119.566 120.200 -0.039 0.000 2.070 51 E HA -0.278 4.073 4.350 0.002 0.000 0.197 51 E C 2.257 178.834 176.600 -0.039 0.000 1.004 51 E CA 1.554 57.937 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 0.513 nan 8.360 nan 0.000 0.451 52 S N 0.020 115.646 115.700 -0.122 0.000 2.359 52 S HA -0.180 4.291 4.470 0.002 0.000 0.222 52 S C 1.848 176.447 174.600 -0.002 0.000 1.038 52 S CA 1.212 59.328 58.200 -0.140 0.000 1.051 52 S CB -0.268 62.739 63.200 -0.321 0.000 0.944 52 S HN 0.126 nan 8.310 nan 0.000 0.433 53 F N 1.889 121.805 119.950 -0.057 0.000 2.095 53 F HA -0.002 4.526 4.527 0.002 0.000 0.298 53 F C 2.268 178.056 175.800 -0.020 0.000 1.104 53 F CA 0.431 58.411 58.000 -0.034 0.000 1.232 53 F CB -1.103 37.885 39.000 -0.021 0.000 0.987 53 F HN 0.242 nan 8.300 nan 0.000 0.475 54 I N -0.208 120.472 120.570 0.183 0.000 2.151 54 I HA -0.377 3.794 4.170 0.002 0.000 0.243 54 I C 2.621 178.779 176.117 0.068 0.000 1.080 54 I CA 1.443 62.800 61.300 0.095 0.000 1.339 54 I CB -1.068 36.967 38.000 0.059 0.000 1.039 54 I HN 0.087 nan 8.210 nan 0.000 0.409 55 A N 0.765 123.619 122.820 0.056 0.000 1.865 55 A HA -0.248 4.073 4.320 0.002 0.000 0.217 55 A C 2.120 179.728 177.584 0.041 0.000 1.191 55 A CA 1.865 53.922 52.037 0.033 0.000 0.623 55 A CB -0.767 18.240 19.000 0.012 0.000 0.826 55 A HN 0.452 nan 8.150 nan 0.000 0.444 56 E N -1.199 119.040 120.200 0.065 0.000 2.463 56 E HA 0.146 4.497 4.350 0.002 0.000 0.201 56 E C 1.007 177.633 176.600 0.043 0.000 1.045 56 E CA 0.423 56.859 56.400 0.060 0.000 0.872 56 E CB -0.363 29.394 29.700 0.095 0.000 0.797 56 E HN 0.830 nan 8.360 nan 0.000 0.538 57 G N 1.332 110.157 108.800 0.042 0.000 2.272 57 G HA2 -0.288 3.673 3.960 0.002 0.000 0.280 57 G HA3 -0.288 3.673 3.960 0.002 0.000 0.280 57 G C 0.416 175.323 174.900 0.012 0.000 1.067 57 G CA 0.150 45.265 45.100 0.025 0.000 0.902 57 G HN 0.393 nan 8.290 nan 0.000 0.500 58 V N -2.326 117.593 119.914 0.008 0.000 2.901 58 V HA 0.291 4.412 4.120 0.002 0.000 0.307 58 V C 1.286 177.359 176.094 -0.035 0.000 1.084 58 V CA 0.983 63.254 62.300 -0.048 0.000 1.184 58 V CB 0.682 32.416 31.823 -0.148 0.000 0.941 58 V HN 0.311 nan 8.190 nan 0.000 0.493 59 N N 2.390 121.065 118.700 -0.042 0.000 2.446 59 N HA 0.394 5.135 4.740 0.002 0.000 0.179 59 N C 0.508 176.011 175.510 -0.013 0.000 1.054 59 N CA 0.865 53.903 53.050 -0.020 0.000 0.905 59 N CB 0.310 38.787 38.487 -0.016 0.000 0.973 59 N HN 1.134 nan 8.380 nan 0.000 0.448 60 G N -0.183 108.598 108.800 -0.032 0.000 2.702 60 G HA2 0.580 4.541 3.960 0.002 0.000 0.296 60 G HA3 0.580 4.541 3.960 0.002 0.000 0.296 60 G C -1.810 173.066 174.900 -0.040 0.000 1.463 60 G CA -0.656 44.438 45.100 -0.010 0.000 0.890 60 G HN -0.016 nan 8.290 nan 0.000 0.534 61 I N 0.943 121.510 120.570 -0.005 0.000 2.499 61 I HA 0.620 4.791 4.170 0.002 0.000 0.288 61 I C 0.185 176.329 176.117 0.046 0.000 1.048 61 I CA -0.978 60.324 61.300 0.003 0.000 1.062 61 I CB 2.379 40.403 38.000 0.039 0.000 1.238 61 I HN 0.673 nan 8.210 nan 0.000 0.426 62 A N 7.645 130.504 122.820 0.063 0.000 2.273 62 A HA 0.790 5.111 4.320 0.002 0.000 0.315 62 A C -0.881 176.782 177.584 0.132 0.000 1.256 62 A CA -0.403 51.693 52.037 0.099 0.000 0.851 62 A CB 0.802 19.863 19.000 0.101 0.000 1.172 62 A HN 0.756 nan 8.150 nan 0.000 0.508 63 I N 1.801 122.452 120.570 0.134 0.000 2.740 63 I HA 0.739 4.910 4.170 0.002 0.000 0.303 63 I C 0.093 176.310 176.117 0.166 0.000 1.044 63 I CA -0.985 60.398 61.300 0.137 0.000 1.064 63 I CB 2.172 40.242 38.000 0.116 0.000 1.249 63 I HN 0.580 nan 8.210 nan 0.000 0.433 64 A N 7.180 130.097 122.820 0.162 0.000 2.937 64 A HA 0.578 4.899 4.320 0.002 0.000 0.338 64 A C -2.553 175.129 177.584 0.162 0.000 1.273 64 A CA -1.564 50.610 52.037 0.230 0.000 0.937 64 A CB -0.520 18.718 19.000 0.396 0.000 1.133 64 A HN 0.428 nan 8.150 nan 0.000 0.491 65 P HA 0.006 nan 4.420 nan 0.000 0.255 65 P C 0.916 178.280 177.300 0.106 0.000 1.173 65 P CA 0.669 63.831 63.100 0.103 0.000 0.780 65 P CB 0.696 32.453 31.700 0.096 0.000 0.758 66 S N 1.246 116.996 115.700 0.083 0.000 2.447 66 S HA -0.082 4.389 4.470 0.002 0.000 0.233 66 S C 0.761 175.404 174.600 0.071 0.000 1.006 66 S CA 1.041 59.294 58.200 0.089 0.000 0.957 66 S CB -0.217 63.020 63.200 0.061 0.000 0.773 66 S HN 0.536 nan 8.310 nan 0.000 0.507 67 D N -0.293 120.141 120.400 0.056 0.000 2.686 67 D HA 0.269 4.911 4.640 0.002 0.000 0.249 67 D C -2.505 173.822 176.300 0.045 0.000 1.260 67 D CA -2.116 51.911 54.000 0.045 0.000 0.910 67 D CB 2.010 42.828 40.800 0.030 0.000 1.323 67 D HN -0.159 nan 8.370 nan 0.000 0.561 68 P HA -0.084 nan 4.420 nan 0.000 0.216 68 P C 1.150 178.469 177.300 0.032 0.000 1.150 68 P CA 1.347 64.473 63.100 0.043 0.000 0.837 68 P CB 0.393 32.115 31.700 0.037 0.000 0.786 69 T N -0.778 113.792 114.554 0.026 0.000 2.770 69 T HA -0.008 4.343 4.350 0.002 0.000 0.258 69 T C 2.023 176.734 174.700 0.018 0.000 1.039 69 T CA 1.227 63.339 62.100 0.020 0.000 1.143 69 T CB -1.206 67.671 68.868 0.016 0.000 0.866 69 T HN -0.007 nan 8.240 nan 0.000 0.428 70 A N 2.025 124.856 122.820 0.019 0.000 1.948 70 A HA -0.104 4.217 4.320 0.002 0.000 0.220 70 A C 2.662 180.256 177.584 0.017 0.000 1.177 70 A CA 2.077 54.124 52.037 0.016 0.000 0.636 70 A CB -1.228 17.781 19.000 0.015 0.000 0.815 70 A HN 0.562 nan 8.150 nan 0.000 0.449 71 V N -1.934 117.994 119.914 0.024 0.000 2.809 71 V HA -0.134 3.987 4.120 0.002 0.000 0.256 71 V C 2.066 178.172 176.094 0.020 0.000 1.080 71 V CA 1.351 63.666 62.300 0.026 0.000 1.102 71 V CB -0.939 30.906 31.823 0.038 0.000 0.705 71 V HN 0.508 nan 8.190 nan 0.000 0.475 72 I N 0.932 121.512 120.570 0.018 0.000 2.074 72 I HA -0.211 3.960 4.170 0.002 0.000 0.238 72 I C 0.318 176.439 176.117 0.007 0.000 1.037 72 I CA 2.596 63.904 61.300 0.012 0.000 1.301 72 I CB -2.009 35.998 38.000 0.012 0.000 1.016 72 I HN 0.360 nan 8.210 nan 0.000 0.400 73 P HA -0.143 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 1.843 64.946 63.100 0.005 0.000 0.874 73 P CB -0.282 31.421 31.700 0.005 0.000 0.790 74 T N -0.699 113.860 114.554 0.008 0.000 2.849 74 T HA -0.098 4.253 4.350 0.002 0.000 0.270 74 T C 1.770 176.477 174.700 0.011 0.000 1.066 74 T CA 1.026 63.132 62.100 0.010 0.000 1.130 74 T CB -0.757 68.119 68.868 0.013 0.000 0.864 74 T HN 0.119 nan 8.240 nan 0.000 0.481 75 I N 0.234 120.808 120.570 0.007 0.000 2.400 75 I HA -0.028 4.143 4.170 0.002 0.000 0.248 75 I C 2.721 178.825 176.117 -0.022 0.000 1.109 75 I CA 0.718 62.015 61.300 -0.005 0.000 1.425 75 I CB -0.253 37.742 38.000 -0.009 0.000 1.094 75 I HN 0.039 nan 8.210 nan 0.000 0.425 76 K N 1.965 122.356 120.400 -0.016 0.000 2.152 76 K HA -0.237 4.084 4.320 0.002 0.000 0.206 76 K C 2.006 178.601 176.600 -0.009 0.000 1.048 76 K CA 1.582 57.859 56.287 -0.017 0.000 0.933 76 K CB -0.096 32.401 32.500 -0.006 0.000 0.721 76 K HN 0.266 nan 8.250 nan 0.000 0.447 77 K N -0.069 120.330 120.400 -0.002 0.000 2.031 77 K HA -0.046 4.275 4.320 0.002 0.000 0.205 77 K C 2.030 178.634 176.600 0.006 0.000 1.049 77 K CA 1.149 57.439 56.287 0.004 0.000 0.939 77 K CB -0.220 32.284 32.500 0.006 0.000 0.717 77 K HN 0.057 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 -0.190 4.131 4.320 0.002 0.000 0.218 78 A C 2.175 179.762 177.584 0.004 0.000 1.188 78 A CA 1.808 53.852 52.037 0.011 0.000 0.631 78 A CB -0.907 18.102 19.000 0.016 0.000 0.822 78 A HN 0.369 nan 8.150 nan 0.000 0.447 79 L N -0.945 120.268 121.223 -0.017 0.000 2.012 79 L HA -0.265 4.076 4.340 0.002 0.000 0.210 79 L C 2.638 179.519 176.870 0.018 0.000 1.073 79 L CA 1.943 56.774 54.840 -0.016 0.000 0.748 79 L CB -0.766 41.253 42.059 -0.067 0.000 0.891 79 L HN 0.488 nan 8.230 nan 0.000 0.431 80 E N -0.134 120.074 120.200 0.013 0.000 2.070 80 E HA -0.241 4.110 4.350 0.002 0.000 0.197 80 E C 2.092 178.704 176.600 0.021 0.000 1.004 80 E CA 1.325 57.736 56.400 0.019 0.000 0.805 80 E CB -0.113 29.596 29.700 0.014 0.000 0.744 80 E HN 0.417 nan 8.360 nan 0.000 0.451 81 M N -0.581 119.030 119.600 0.019 0.000 2.706 81 M HA 0.016 4.497 4.480 0.002 0.000 0.251 81 M C 1.128 177.442 176.300 0.023 0.000 1.070 81 M CA 1.092 56.404 55.300 0.019 0.000 1.073 81 M CB -0.661 31.951 32.600 0.019 0.000 1.449 81 M HN 0.263 nan 8.290 nan 0.000 0.531 82 G N 2.279 111.098 108.800 0.032 0.000 2.256 82 G HA2 -0.231 3.730 3.960 0.002 0.000 0.272 82 G HA3 -0.231 3.730 3.960 0.002 0.000 0.272 82 G C -0.137 174.789 174.900 0.043 0.000 1.076 82 G CA -0.190 44.935 45.100 0.042 0.000 0.882 82 G HN 0.531 nan 8.290 nan 0.000 0.497 83 I N 0.617 121.213 120.570 0.042 0.000 2.382 83 I HA 0.266 4.437 4.170 0.002 0.000 0.285 83 I C -2.224 173.925 176.117 0.052 0.000 1.007 83 I CA -2.526 58.797 61.300 0.039 0.000 1.142 83 I CB 2.115 40.130 38.000 0.025 0.000 1.289 83 I HN -0.144 nan 8.210 nan 0.000 0.453 84 P HA 0.084 nan 4.420 nan 0.000 0.267 84 P C -0.731 176.611 177.300 0.070 0.000 1.209 84 P CA 0.087 63.291 63.100 0.173 0.000 0.763 84 P CB 0.685 32.497 31.700 0.188 0.000 0.816 85 V N 5.065 124.956 119.914 -0.038 0.000 2.604 85 V HA 0.565 4.686 4.120 0.002 0.000 0.305 85 V C 0.387 176.470 176.094 -0.018 0.000 1.043 85 V CA -0.632 61.643 62.300 -0.042 0.000 0.888 85 V CB 2.182 33.954 31.823 -0.084 0.000 0.995 85 V HN 0.435 nan 8.190 nan 0.000 0.429 86 V N 1.706 121.654 119.914 0.056 0.000 3.141 86 V HA 0.975 5.096 4.120 0.002 0.000 0.312 86 V C -0.225 175.936 176.094 0.112 0.000 1.157 86 V CA -0.354 62.005 62.300 0.099 0.000 1.041 86 V CB 2.346 34.239 31.823 0.117 0.000 1.071 86 V HN 0.937 nan 8.190 nan 0.000 0.441 87 T N 0.663 115.310 114.554 0.154 0.000 2.940 87 T HA 0.890 5.241 4.350 0.002 0.000 0.288 87 T C -0.510 174.279 174.700 0.147 0.000 1.045 87 T CA -0.400 61.817 62.100 0.194 0.000 1.018 87 T CB 1.640 70.686 68.868 0.296 0.000 1.151 87 T HN 2.013 nan 8.240 nan 0.000 0.529 88 L N -1.306 120.021 121.223 0.174 0.000 2.653 88 L HA 0.667 5.008 4.340 0.002 0.000 0.257 88 L C -0.011 176.975 176.870 0.194 0.000 0.969 88 L CA -0.712 54.165 54.840 0.062 0.000 0.869 88 L CB 1.596 43.707 42.059 0.086 0.000 1.439 88 L HN 0.859 nan 8.230 nan 0.000 0.414 89 D N -0.090 120.374 120.400 0.105 0.000 3.324 89 D HA -0.273 4.368 4.640 0.002 0.000 0.183 89 D C 0.252 176.741 176.300 0.315 0.000 1.646 89 D CA 2.603 56.716 54.000 0.188 0.000 2.139 89 D CB -0.673 40.254 40.800 0.212 0.000 1.346 89 D HN 1.250 nan 8.370 nan 0.000 0.405 90 T N -1.311 113.487 114.554 0.408 0.000 2.853 90 T HA 0.512 4.863 4.350 0.002 0.000 0.311 90 T C -2.182 172.732 174.700 0.356 0.000 1.307 90 T CA -0.277 62.035 62.100 0.354 0.000 1.019 90 T CB 1.883 70.887 68.868 0.227 0.000 1.264 90 T HN 0.177 nan 8.240 nan 0.000 0.497 91 D N 0.330 120.819 120.400 0.149 0.000 2.350 91 D HA 0.601 5.243 4.640 0.002 0.000 0.238 91 D C -1.178 175.156 176.300 0.057 0.000 0.989 91 D CA -0.202 53.844 54.000 0.077 0.000 0.921 91 D CB 2.288 42.914 40.800 -0.289 0.000 1.297 91 D HN 0.422 nan 8.370 nan 0.000 0.490 92 S N 2.281 118.023 115.700 0.070 0.000 2.252 92 S HA 0.410 4.881 4.470 0.002 0.000 0.187 92 S C -2.096 172.526 174.600 0.036 0.000 1.587 92 S CA -1.326 56.902 58.200 0.046 0.000 1.215 92 S CB 1.011 64.244 63.200 0.055 0.000 1.085 92 S HN 0.208 nan 8.310 nan 0.000 0.466 93 P HA -0.060 nan 4.420 nan 0.000 0.215 93 P C 0.340 177.657 177.300 0.028 0.000 1.153 93 P CA 1.191 64.300 63.100 0.016 0.000 0.853 93 P CB 0.115 31.811 31.700 -0.008 0.000 0.788 94 D N -1.627 118.786 120.400 0.021 0.000 2.340 94 D HA -0.000 4.641 4.640 0.002 0.000 0.217 94 D C 1.694 178.004 176.300 0.017 0.000 1.081 94 D CA 0.430 54.442 54.000 0.021 0.000 0.842 94 D CB -0.377 40.433 40.800 0.016 0.000 0.934 94 D HN 0.227 nan 8.370 nan 0.000 0.511 95 S N 0.337 116.048 115.700 0.017 0.000 2.399 95 S HA -0.045 4.426 4.470 0.002 0.000 0.231 95 S C 1.929 176.520 174.600 -0.014 0.000 1.022 95 S CA 1.507 59.711 58.200 0.007 0.000 0.983 95 S CB -0.249 62.959 63.200 0.014 0.000 0.803 95 S HN 0.353 nan 8.310 nan 0.000 0.480 96 G N 1.155 109.946 108.800 -0.014 0.000 2.179 96 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 96 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 96 G C 0.147 174.955 174.900 -0.153 0.000 0.990 96 G CA -0.066 45.006 45.100 -0.047 0.000 0.646 96 G HN 1.003 nan 8.290 nan 0.000 0.517 97 R N -0.552 119.876 120.500 -0.120 0.000 2.817 97 R HA 0.379 4.720 4.340 0.002 0.000 0.264 97 R C 0.926 177.178 176.300 -0.079 0.000 1.009 97 R CA 0.731 56.733 56.100 -0.165 0.000 1.133 97 R CB 0.058 30.355 30.300 -0.005 0.000 1.013 97 R HN 0.304 nan 8.270 nan 0.000 0.453 98 Y N 0.173 120.523 120.300 0.083 0.000 2.301 98 Y HA 0.187 4.739 4.550 0.003 0.000 0.295 98 Y C 0.452 176.426 175.900 0.122 0.000 1.119 98 Y CA 0.108 58.250 58.100 0.069 0.000 1.162 98 Y CB 0.879 39.339 38.460 -0.000 0.000 1.046 98 Y HN 0.197 nan 8.280 nan 0.000 0.538 99 V N -1.387 118.696 119.914 0.282 0.000 3.078 99 V HA 0.207 4.328 4.120 0.002 0.000 0.311 99 V C -1.643 174.611 176.094 0.267 0.000 1.138 99 V CA -1.350 61.111 62.300 0.268 0.000 1.007 99 V CB 2.263 34.202 31.823 0.194 0.000 1.045 99 V HN 0.027 nan 8.190 nan 0.000 0.432 100 Y N 3.335 123.726 120.300 0.151 0.000 2.328 100 Y HA 0.714 5.265 4.550 0.001 0.000 0.337 100 Y C -0.446 175.526 175.900 0.120 0.000 0.966 100 Y CA -0.690 57.485 58.100 0.125 0.000 1.136 100 Y CB 1.259 39.787 38.460 0.113 0.000 1.170 100 Y HN 0.542 nan 8.280 nan 0.000 0.470 101 I N 7.836 128.102 120.570 -0.507 0.000 2.388 101 I HA 0.613 4.784 4.170 0.002 0.000 0.281 101 I C 0.301 176.008 176.117 -0.683 0.000 1.046 101 I CA -0.205 60.837 61.300 -0.430 0.000 1.187 101 I CB 0.472 38.383 38.000 -0.147 0.000 1.351 101 I HN 0.871 nan 8.210 nan 0.000 0.472 102 G N 3.595 111.926 108.800 -0.781 0.000 2.578 102 G HA2 0.358 4.319 3.960 0.002 0.000 0.302 102 G HA3 0.358 4.319 3.960 0.002 0.000 0.302 102 G C -1.108 173.786 174.900 -0.010 0.000 1.243 102 G CA -0.308 44.550 45.100 -0.403 0.000 0.843 102 G HN 0.231 nan 8.290 nan 0.000 0.486 103 T N 0.889 115.549 114.554 0.177 0.000 2.922 103 T HA 0.420 4.771 4.350 0.002 0.000 0.285 103 T C -0.673 174.213 174.700 0.309 0.000 1.005 103 T CA -0.108 62.126 62.100 0.223 0.000 1.061 103 T CB 1.431 70.432 68.868 0.221 0.000 1.007 103 T HN 0.392 nan 8.240 nan 0.000 0.502 104 D N 2.094 122.644 120.400 0.251 0.000 2.402 104 D HA 0.104 4.745 4.640 0.002 0.000 0.235 104 D C 0.827 177.282 176.300 0.259 0.000 1.226 104 D CA -0.118 54.028 54.000 0.243 0.000 0.918 104 D CB 0.210 41.127 40.800 0.195 0.000 1.043 104 D HN 0.302 nan 8.370 nan 0.000 0.506 105 N N 2.730 121.585 118.700 0.258 0.000 2.106 105 N HA -0.206 4.535 4.740 0.002 0.000 0.188 105 N C 1.513 177.197 175.510 0.290 0.000 1.029 105 N CA 0.771 53.977 53.050 0.260 0.000 0.848 105 N CB -0.412 38.187 38.487 0.187 0.000 1.007 105 N HN 0.543 nan 8.380 nan 0.000 0.423 106 Y N 2.468 122.868 120.300 0.168 0.000 2.070 106 Y HA -0.249 4.303 4.550 0.002 0.000 0.280 106 Y C 2.497 178.533 175.900 0.225 0.000 1.148 106 Y CA 1.801 60.012 58.100 0.185 0.000 1.125 106 Y CB -0.294 38.243 38.460 0.130 0.000 0.975 106 Y HN 0.018 nan 8.280 nan 0.000 0.492 107 Q N 0.122 120.117 119.800 0.324 0.000 2.133 107 Q HA -0.268 4.073 4.340 0.002 0.000 0.208 107 Q C 2.503 178.607 176.000 0.173 0.000 0.991 107 Q CA 1.817 57.747 55.803 0.212 0.000 0.867 107 Q CB -1.042 27.803 28.738 0.178 0.000 0.911 107 Q HN 0.654 nan 8.270 nan 0.000 0.417 108 A N 0.359 123.310 122.820 0.218 0.000 1.898 108 A HA -0.030 4.291 4.320 0.002 0.000 0.216 108 A C 2.370 180.131 177.584 0.295 0.000 1.181 108 A CA 1.709 53.884 52.037 0.230 0.000 0.620 108 A CB -1.030 18.171 19.000 0.336 0.000 0.819 108 A HN 0.453 nan 8.150 nan 0.000 0.442 109 G N -1.596 107.416 108.800 0.354 0.000 2.421 109 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 109 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 109 G C 1.521 176.482 174.900 0.103 0.000 1.171 109 G CA 1.272 46.575 45.100 0.338 0.000 0.775 109 G HN 0.492 nan 8.290 nan 0.000 0.543 110 Y N 1.876 122.069 120.300 -0.178 0.000 2.014 110 Y HA -0.234 4.318 4.550 0.002 0.000 0.270 110 Y C 3.341 179.171 175.900 -0.116 0.000 1.145 110 Y CA 2.505 60.469 58.100 -0.227 0.000 1.106 110 Y CB -0.734 37.562 38.460 -0.273 0.000 0.968 110 Y HN 0.229 nan 8.280 nan 0.000 0.484 111 T N 0.452 115.132 114.554 0.211 0.000 2.649 111 T HA -0.363 3.988 4.350 0.002 0.000 0.268 111 T C 2.007 176.720 174.700 0.022 0.000 1.036 111 T CA 1.841 64.010 62.100 0.115 0.000 1.157 111 T CB -0.982 67.931 68.868 0.075 0.000 0.861 111 T HN 0.527 nan 8.240 nan 0.000 0.445 112 A N 1.312 124.149 122.820 0.028 0.000 1.902 112 A HA 0.147 4.469 4.320 0.002 0.000 0.217 112 A C 2.688 180.241 177.584 -0.052 0.000 1.181 112 A CA 1.853 53.908 52.037 0.030 0.000 0.623 112 A CB -1.393 17.714 19.000 0.178 0.000 0.818 112 A HN 0.533 nan 8.150 nan 0.000 0.443 113 G N 0.038 108.723 108.800 -0.192 0.000 2.446 113 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 113 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 113 G C 1.535 176.177 174.900 -0.430 0.000 1.168 113 G CA 1.066 45.819 45.100 -0.579 0.000 0.771 113 G HN 0.438 nan 8.290 nan 0.000 0.551 114 L N 0.475 121.520 121.223 -0.296 0.000 2.042 114 L HA -0.117 4.224 4.340 0.002 0.000 0.210 114 L C 2.879 179.682 176.870 -0.111 0.000 1.076 114 L CA 0.662 55.400 54.840 -0.171 0.000 0.749 114 L CB -0.511 41.523 42.059 -0.042 0.000 0.893 114 L HN 0.170 nan 8.230 nan 0.000 0.432 115 I N -0.770 119.754 120.570 -0.077 0.000 2.179 115 I HA -0.310 3.861 4.170 0.002 0.000 0.242 115 I C 2.575 178.672 176.117 -0.035 0.000 1.088 115 I CA 1.496 62.775 61.300 -0.036 0.000 1.357 115 I CB -0.705 37.290 38.000 -0.008 0.000 1.051 115 I HN 0.339 nan 8.210 nan 0.000 0.409 116 M N 1.556 121.133 119.600 -0.039 0.000 2.115 116 M HA -0.274 4.207 4.480 0.002 0.000 0.258 116 M C 2.360 178.619 176.300 -0.068 0.000 1.071 116 M CA 2.063 57.353 55.300 -0.016 0.000 1.100 116 M CB -0.700 31.919 32.600 0.032 0.000 1.292 116 M HN 0.085 nan 8.290 nan 0.000 0.415 117 K N -0.513 119.799 120.400 -0.146 0.000 2.077 117 K HA -0.280 4.041 4.320 0.002 0.000 0.213 117 K C 2.117 178.668 176.600 -0.082 0.000 1.051 117 K CA 2.070 58.274 56.287 -0.139 0.000 0.929 117 K CB -0.461 31.929 32.500 -0.184 0.000 0.715 117 K HN 0.483 nan 8.250 nan 0.000 0.451 118 E N 0.511 120.672 120.200 -0.066 0.000 2.007 118 E HA -0.194 4.157 4.350 0.002 0.000 0.194 118 E C 2.115 178.698 176.600 -0.028 0.000 0.999 118 E CA 1.354 57.730 56.400 -0.040 0.000 0.811 118 E CB -0.186 29.497 29.700 -0.030 0.000 0.762 118 E HN 0.231 nan 8.360 nan 0.000 0.450 119 L N 1.009 122.220 121.223 -0.019 0.000 2.051 119 L HA -0.230 4.111 4.340 0.002 0.000 0.214 119 L C 2.533 179.396 176.870 -0.011 0.000 1.076 119 L CA 1.464 56.300 54.840 -0.007 0.000 0.758 119 L CB -0.962 41.101 42.059 0.007 0.000 0.890 119 L HN 0.218 nan 8.230 nan 0.000 0.433 120 L N -1.405 119.806 121.223 -0.020 0.000 2.240 120 L HA 0.085 4.426 4.340 0.002 0.000 0.211 120 L C 1.363 178.217 176.870 -0.027 0.000 1.106 120 L CA 0.762 55.588 54.840 -0.023 0.000 0.793 120 L CB -0.608 41.432 42.059 -0.031 0.000 0.927 120 L HN 0.569 nan 8.230 nan 0.000 0.446 121 G N -0.261 108.520 108.800 -0.032 0.000 2.203 121 G HA2 -0.135 3.826 3.960 0.002 0.000 0.231 121 G HA3 -0.135 3.826 3.960 0.002 0.000 0.231 121 G C 0.849 175.726 174.900 -0.038 0.000 1.058 121 G CA 0.212 45.293 45.100 -0.030 0.000 0.781 121 G HN 0.612 nan 8.290 nan 0.000 0.496 122 G N -1.035 107.733 108.800 -0.053 0.000 2.180 122 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 122 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 122 G C 0.222 175.087 174.900 -0.058 0.000 0.989 122 G CA 1.617 46.678 45.100 -0.065 0.000 0.692 122 G HN 1.385 nan 8.290 nan 0.000 0.526 123 K N -0.446 119.925 120.400 -0.049 0.000 2.565 123 K HA 0.602 4.923 4.320 0.002 0.000 0.249 123 K C 0.228 176.805 176.600 -0.038 0.000 0.958 123 K CA 0.067 56.330 56.287 -0.040 0.000 0.806 123 K CB 1.381 33.863 32.500 -0.030 0.000 1.194 123 K HN 1.297 nan 8.250 nan 0.000 0.434 124 G N 2.494 111.271 108.800 -0.038 0.000 2.357 124 G HA2 0.009 3.970 3.960 0.002 0.000 0.289 124 G HA3 0.009 3.970 3.960 0.002 0.000 0.289 124 G C -1.819 173.056 174.900 -0.042 0.000 1.302 124 G CA -1.012 44.066 45.100 -0.037 0.000 0.936 124 G HN 0.401 nan 8.290 nan 0.000 0.513 125 K N -0.542 119.825 120.400 -0.055 0.000 2.221 125 K HA 0.723 5.044 4.320 0.002 0.000 0.258 125 K C -0.798 175.737 176.600 -0.108 0.000 0.944 125 K CA -0.723 55.516 56.287 -0.080 0.000 0.823 125 K CB 2.456 34.900 32.500 -0.093 0.000 1.113 125 K HN 0.396 nan 8.250 nan 0.000 0.431 126 V N 2.879 122.736 119.914 -0.095 0.000 2.789 126 V HA 0.381 4.502 4.120 0.002 0.000 0.311 126 V C -0.749 175.278 176.094 -0.112 0.000 1.073 126 V CA -0.954 61.299 62.300 -0.078 0.000 0.921 126 V CB 2.229 34.106 31.823 0.090 0.000 1.009 126 V HN 0.447 nan 8.190 nan 0.000 0.426 127 V N 5.212 125.039 119.914 -0.145 0.000 2.513 127 V HA 0.547 4.668 4.120 0.002 0.000 0.299 127 V C -0.203 175.959 176.094 0.112 0.000 1.035 127 V CA -0.534 61.747 62.300 -0.032 0.000 0.889 127 V CB 1.818 33.651 31.823 0.018 0.000 0.988 127 V HN 0.647 nan 8.190 nan 0.000 0.440 128 I N 3.052 123.658 120.570 0.059 0.000 2.392 128 I HA 0.637 4.808 4.170 0.002 0.000 0.295 128 I C 0.751 176.843 176.117 -0.043 0.000 0.985 128 I CA -0.157 61.143 61.300 -0.001 0.000 1.221 128 I CB 1.717 39.697 38.000 -0.033 0.000 1.366 128 I HN 0.747 nan 8.210 nan 0.000 0.467 129 G N 3.037 111.753 108.800 -0.140 0.000 2.478 129 G HA2 0.566 4.527 3.960 0.002 0.000 0.317 129 G HA3 0.566 4.527 3.960 0.002 0.000 0.317 129 G C -0.820 173.922 174.900 -0.263 0.000 1.259 129 G CA -0.241 44.754 45.100 -0.175 0.000 0.933 129 G HN 0.515 nan 8.290 nan 0.000 0.478 130 T N -0.123 114.270 114.554 -0.269 0.000 2.865 130 T HA 0.623 4.974 4.350 0.002 0.000 0.294 130 T C 1.088 175.508 174.700 -0.467 0.000 1.119 130 T CA 0.309 62.161 62.100 -0.413 0.000 1.007 130 T CB 1.662 70.285 68.868 -0.408 0.000 1.225 130 T HN 0.638 nan 8.240 nan 0.000 0.515 131 G N 0.412 108.696 108.800 -0.861 0.000 3.126 131 G HA2 0.456 4.417 3.960 0.002 0.000 0.224 131 G HA3 0.456 4.417 3.960 0.002 0.000 0.224 131 G C 0.315 174.925 174.900 -0.484 0.000 1.142 131 G CA 0.440 45.174 45.100 -0.610 0.000 0.759 131 G HN 0.843 nan 8.290 nan 0.000 0.550 132 S N -1.405 113.978 115.700 -0.528 0.000 2.636 132 S HA 0.598 5.069 4.470 0.002 0.000 0.268 132 S C -0.887 173.613 174.600 -0.167 0.000 1.159 132 S CA -0.603 57.448 58.200 -0.248 0.000 0.815 132 S CB 0.753 63.884 63.200 -0.115 0.000 1.130 132 S HN 0.009 nan 8.310 nan 0.000 0.471 133 L N 1.612 122.789 121.223 -0.077 0.000 3.635 133 L HA 0.233 4.574 4.340 0.002 0.000 0.338 133 L C 0.968 177.833 176.870 -0.009 0.000 1.275 133 L CA 0.476 55.289 54.840 -0.044 0.000 1.092 133 L CB 0.835 42.868 42.059 -0.044 0.000 1.465 133 L HN 0.889 nan 8.230 nan 0.000 0.625 134 T N -4.162 110.395 114.554 0.006 0.000 2.980 134 T HA 0.320 4.671 4.350 0.002 0.000 0.252 134 T C 0.882 175.610 174.700 0.047 0.000 0.962 134 T CA 0.446 62.560 62.100 0.024 0.000 0.932 134 T CB 0.464 69.344 68.868 0.021 0.000 1.188 134 T HN 0.066 nan 8.240 nan 0.000 0.500 135 A N 3.021 125.883 122.820 0.070 0.000 2.491 135 A HA 0.521 4.842 4.320 0.002 0.000 0.261 135 A C 1.626 179.273 177.584 0.105 0.000 1.101 135 A CA -0.296 51.810 52.037 0.114 0.000 0.772 135 A CB -0.279 18.840 19.000 0.198 0.000 1.043 135 A HN 0.448 nan 8.150 nan 0.000 0.501 136 M N 2.373 122.025 119.600 0.088 0.000 2.082 136 M HA -0.236 4.245 4.480 0.002 0.000 0.258 136 M C 2.214 178.562 176.300 0.081 0.000 1.069 136 M CA 2.174 57.513 55.300 0.065 0.000 1.102 136 M CB -0.753 31.864 32.600 0.027 0.000 1.336 136 M HN 1.020 nan 8.290 nan 0.000 0.404 137 N N -0.014 118.747 118.700 0.101 0.000 2.149 137 N HA -0.166 4.575 4.740 0.002 0.000 0.188 137 N C 1.643 177.202 175.510 0.081 0.000 1.019 137 N CA 2.159 55.263 53.050 0.090 0.000 0.857 137 N CB -0.789 37.738 38.487 0.066 0.000 0.997 137 N HN 0.286 nan 8.380 nan 0.000 0.426 138 S N 0.377 116.166 115.700 0.148 0.000 2.357 138 S HA 0.117 4.589 4.470 0.002 0.000 0.221 138 S C 2.086 176.724 174.600 0.063 0.000 1.031 138 S CA 0.295 58.572 58.200 0.128 0.000 0.982 138 S CB -0.364 62.903 63.200 0.111 0.000 0.853 138 S HN 0.326 nan 8.310 nan 0.000 0.458 139 L N 1.121 122.387 121.223 0.072 0.000 1.990 139 L HA -0.214 4.127 4.340 0.002 0.000 0.213 139 L C 2.934 179.878 176.870 0.123 0.000 1.072 139 L CA 1.912 56.800 54.840 0.079 0.000 0.755 139 L CB -0.773 41.327 42.059 0.069 0.000 0.889 139 L HN 0.406 nan 8.230 nan 0.000 0.432 140 Q N -0.281 119.601 119.800 0.137 0.000 2.045 140 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 140 Q C 2.329 178.461 176.000 0.219 0.000 0.991 140 Q CA 1.918 57.848 55.803 0.210 0.000 0.851 140 Q CB -0.191 28.660 28.738 0.189 0.000 0.911 140 Q HN 0.407 nan 8.270 nan 0.000 0.418 141 R N -0.079 120.513 120.500 0.154 0.000 2.152 141 R HA -0.088 4.254 4.340 0.002 0.000 0.232 141 R C 2.099 178.555 176.300 0.259 0.000 1.117 141 R CA 1.052 57.261 56.100 0.182 0.000 0.981 141 R CB -0.194 30.110 30.300 0.006 0.000 0.870 141 R HN 0.329 nan 8.270 nan 0.000 0.451 142 I N -0.113 120.581 120.570 0.207 0.000 2.400 142 I HA -0.182 3.989 4.170 0.002 0.000 0.248 142 I C 2.476 178.724 176.117 0.219 0.000 1.109 142 I CA 0.717 62.160 61.300 0.239 0.000 1.425 142 I CB -0.102 37.986 38.000 0.146 0.000 1.094 142 I HN 0.065 nan 8.210 nan 0.000 0.425 143 Q N 1.425 121.345 119.800 0.200 0.000 2.061 143 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 143 Q C 2.118 178.214 176.000 0.161 0.000 0.984 143 Q CA 2.346 58.288 55.803 0.232 0.000 0.846 143 Q CB -0.742 28.194 28.738 0.330 0.000 0.902 143 Q HN 0.483 nan 8.270 nan 0.000 0.421 144 G N -0.571 108.190 108.800 -0.065 0.000 2.421 144 G HA2 -0.291 3.670 3.960 0.002 0.000 0.216 144 G HA3 -0.291 3.670 3.960 0.002 0.000 0.216 144 G C 1.328 176.038 174.900 -0.316 0.000 1.171 144 G CA 0.748 45.477 45.100 -0.619 0.000 0.775 144 G HN 0.479 nan 8.290 nan 0.000 0.543 145 F N 1.330 121.122 119.950 -0.264 0.000 2.102 145 F HA 0.053 4.581 4.527 0.002 0.000 0.298 145 F C 2.705 178.313 175.800 -0.321 0.000 1.105 145 F CA 1.894 59.670 58.000 -0.374 0.000 1.239 145 F CB -0.081 38.639 39.000 -0.468 0.000 0.991 145 F HN 0.016 nan 8.300 nan 0.000 0.474 146 K N 0.151 120.556 120.400 0.007 0.000 2.020 146 K HA -0.219 4.102 4.320 0.002 0.000 0.212 146 K C 1.765 178.252 176.600 -0.188 0.000 1.050 146 K CA 1.988 58.244 56.287 -0.052 0.000 0.929 146 K CB -0.381 32.168 32.500 0.083 0.000 0.714 146 K HN 0.286 nan 8.250 nan 0.000 0.443 147 D N 0.188 120.504 120.400 -0.140 0.000 2.097 147 D HA -0.122 4.519 4.640 0.002 0.000 0.195 147 D C 1.800 177.914 176.300 -0.310 0.000 0.989 147 D CA 1.288 55.242 54.000 -0.077 0.000 0.827 147 D CB -0.314 40.610 40.800 0.206 0.000 0.966 147 D HN 0.217 nan 8.370 nan 0.000 0.456 148 A N 1.105 123.422 122.820 -0.837 0.000 1.917 148 A HA -0.183 4.138 4.320 0.002 0.000 0.219 148 A C 2.265 179.503 177.584 -0.578 0.000 1.182 148 A CA 1.805 53.178 52.037 -1.106 0.000 0.633 148 A CB -0.843 17.271 19.000 -1.476 0.000 0.819 148 A HN 0.466 nan 8.150 nan 0.000 0.448 149 I N -3.571 116.657 120.570 -0.570 0.000 3.603 149 I HA 0.200 4.371 4.170 0.002 0.000 0.297 149 I C 1.776 177.741 176.117 -0.252 0.000 1.269 149 I CA 1.178 62.220 61.300 -0.431 0.000 1.361 149 I CB -0.065 37.600 38.000 -0.559 0.000 1.063 149 I HN 0.147 nan 8.210 nan 0.000 0.448 150 K N 2.184 122.460 120.400 -0.206 0.000 2.362 150 K HA -0.261 4.060 4.320 0.002 0.000 0.202 150 K C 1.772 178.324 176.600 -0.079 0.000 1.045 150 K CA 2.005 58.227 56.287 -0.108 0.000 0.936 150 K CB -0.268 32.195 32.500 -0.061 0.000 0.747 150 K HN 0.698 nan 8.250 nan 0.000 0.467 151 D N -0.019 120.327 120.400 -0.091 0.000 2.194 151 D HA -0.103 4.538 4.640 0.002 0.000 0.204 151 D C 0.870 177.133 176.300 -0.061 0.000 0.964 151 D CA 1.042 55.007 54.000 -0.059 0.000 0.846 151 D CB -0.258 40.514 40.800 -0.047 0.000 0.962 151 D HN 0.254 nan 8.370 nan 0.000 0.490 152 S N -0.568 115.080 115.700 -0.086 0.000 2.666 152 S HA 0.277 4.748 4.470 0.002 0.000 0.279 152 S C 0.712 175.273 174.600 -0.064 0.000 1.149 152 S CA -0.722 57.432 58.200 -0.076 0.000 1.020 152 S CB 0.910 64.051 63.200 -0.098 0.000 1.127 152 S HN 0.069 nan 8.310 nan 0.000 0.537 153 E N -0.240 119.926 120.200 -0.055 0.000 2.403 153 E HA 0.295 4.646 4.350 0.002 0.000 0.187 153 E C -0.580 175.991 176.600 -0.048 0.000 1.073 153 E CA -0.075 56.299 56.400 -0.044 0.000 0.888 153 E CB -0.155 29.524 29.700 -0.034 0.000 1.035 153 E HN 0.468 nan 8.360 nan 0.000 0.471 154 I N 2.701 123.231 120.570 -0.067 0.000 2.371 154 I HA 0.054 4.225 4.170 0.002 0.000 0.290 154 I C 0.284 176.368 176.117 -0.055 0.000 1.028 154 I CA -0.215 61.044 61.300 -0.068 0.000 1.345 154 I CB 0.764 38.702 38.000 -0.103 0.000 1.407 154 I HN 0.077 nan 8.210 nan 0.000 0.501 155 E N 7.020 127.199 120.200 -0.034 0.000 2.212 155 E HA 0.594 4.945 4.350 0.002 0.000 0.268 155 E C -1.053 175.542 176.600 -0.008 0.000 0.902 155 E CA -0.820 55.568 56.400 -0.020 0.000 0.779 155 E CB 2.226 31.915 29.700 -0.018 0.000 1.172 155 E HN 0.438 nan 8.360 nan 0.000 0.409 156 I N 3.873 124.452 120.570 0.015 0.000 2.291 156 I HA 0.053 4.224 4.170 0.002 0.000 0.290 156 I C 0.980 177.086 176.117 -0.018 0.000 1.050 156 I CA -0.623 60.695 61.300 0.029 0.000 1.245 156 I CB 1.355 39.412 38.000 0.094 0.000 1.405 156 I HN 0.656 nan 8.210 nan 0.000 0.478 157 V N 1.054 120.914 119.914 -0.089 0.000 3.052 157 V HA 0.233 4.354 4.120 0.002 0.000 0.254 157 V C 0.420 176.452 176.094 -0.104 0.000 1.100 157 V CA 1.015 63.232 62.300 -0.138 0.000 1.112 157 V CB -0.173 31.431 31.823 -0.365 0.000 0.738 157 V HN 0.624 nan 8.190 nan 0.000 0.469 158 D N -0.488 119.859 120.400 -0.088 0.000 2.837 158 D HA 0.557 5.198 4.640 0.002 0.000 0.220 158 D C -1.348 174.950 176.300 -0.003 0.000 1.236 158 D CA -0.307 53.678 54.000 -0.024 0.000 0.838 158 D CB 2.756 43.554 40.800 -0.004 0.000 1.647 158 D HN 0.207 nan 8.370 nan 0.000 0.486 159 I N 2.852 123.423 120.570 0.002 0.000 2.495 159 I HA 0.264 4.435 4.170 0.002 0.000 0.277 159 I C -0.567 175.533 176.117 -0.028 0.000 1.045 159 I CA -0.440 60.852 61.300 -0.013 0.000 1.135 159 I CB 1.158 39.154 38.000 -0.008 0.000 1.241 159 I HN 0.056 nan 8.210 nan 0.000 0.469 160 L N 5.363 126.563 121.223 -0.039 0.000 2.265 160 L HA 0.420 4.761 4.340 0.002 0.000 0.289 160 L C 0.054 176.866 176.870 -0.097 0.000 1.033 160 L CA -0.462 54.349 54.840 -0.049 0.000 0.814 160 L CB 0.887 42.930 42.059 -0.027 0.000 1.203 160 L HN 0.476 nan 8.230 nan 0.000 0.423 161 N N 2.033 120.673 118.700 -0.100 0.000 2.439 161 N HA 0.090 4.831 4.740 0.002 0.000 0.249 161 N C -0.009 175.422 175.510 -0.133 0.000 1.003 161 N CA -0.568 52.399 53.050 -0.138 0.000 0.942 161 N CB 1.015 39.430 38.487 -0.121 0.000 1.115 161 N HN 0.584 nan 8.380 nan 0.000 0.505 162 D N 1.496 121.797 120.400 -0.166 0.000 2.388 162 D HA 0.095 4.736 4.640 0.002 0.000 0.221 162 D C 0.020 176.213 176.300 -0.180 0.000 1.133 162 D CA -0.363 53.540 54.000 -0.161 0.000 0.831 162 D CB -0.770 39.926 40.800 -0.174 0.000 0.962 162 D HN 0.431 nan 8.370 nan 0.000 0.502 163 C N 1.364 120.565 119.300 -0.165 0.000 4.092 163 C HA -0.215 4.246 4.460 0.002 0.000 0.297 163 C C 0.304 175.213 174.990 -0.136 0.000 1.475 163 C CA 0.705 59.644 59.018 -0.132 0.000 2.043 163 C CB -2.664 25.019 27.740 -0.095 0.000 1.289 163 C HN 0.690 nan 8.230 nan 0.000 0.755 164 E N -1.256 118.831 120.200 -0.189 0.000 2.298 164 E HA -0.236 4.115 4.350 0.002 0.000 0.235 164 E C -0.486 175.709 176.600 -0.676 0.000 1.167 164 E CA 1.197 57.456 56.400 -0.236 0.000 0.708 164 E CB -0.810 29.007 29.700 0.195 0.000 1.236 164 E HN 0.901 nan 8.360 nan 0.000 0.386 165 D N -1.399 118.584 120.400 -0.696 0.000 2.593 165 D HA 0.394 5.035 4.640 0.002 0.000 0.251 165 D C 1.247 177.240 176.300 -0.511 0.000 1.140 165 D CA 0.246 53.912 54.000 -0.556 0.000 0.855 165 D CB 1.134 41.780 40.800 -0.257 0.000 1.267 165 D HN 0.056 nan 8.370 nan 0.000 0.532 166 G N 2.772 111.332 108.800 -0.400 0.000 2.545 166 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 166 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 166 G C 1.407 176.274 174.900 -0.055 0.000 1.218 166 G CA 1.024 46.087 45.100 -0.062 0.000 0.787 166 G HN 0.618 nan 8.290 nan 0.000 0.571 167 A N 0.274 123.064 122.820 -0.050 0.000 1.969 167 A HA 0.040 4.361 4.320 0.002 0.000 0.218 167 A C 2.325 179.873 177.584 -0.061 0.000 1.169 167 A CA 1.902 53.916 52.037 -0.039 0.000 0.635 167 A CB -0.381 18.604 19.000 -0.025 0.000 0.810 167 A HN 0.393 nan 8.150 nan 0.000 0.445 168 R N -0.238 120.207 120.500 -0.091 0.000 2.092 168 R HA -0.016 4.325 4.340 0.002 0.000 0.231 168 R C 2.208 178.450 176.300 -0.097 0.000 1.119 168 R CA 1.486 57.531 56.100 -0.092 0.000 0.970 168 R CB -0.436 29.797 30.300 -0.110 0.000 0.864 168 R HN 0.402 nan 8.270 nan 0.000 0.440 169 A N 0.149 122.898 122.820 -0.118 0.000 1.858 169 A HA -0.115 4.206 4.320 0.002 0.000 0.216 169 A C 2.231 179.749 177.584 -0.110 0.000 1.190 169 A CA 1.775 53.741 52.037 -0.118 0.000 0.617 169 A CB -0.808 18.126 19.000 -0.110 0.000 0.827 169 A HN 0.196 nan 8.150 nan 0.000 0.443 170 V N 1.271 121.132 119.914 -0.088 0.000 2.317 170 V HA -0.301 3.820 4.120 0.002 0.000 0.251 170 V C 2.884 178.935 176.094 -0.072 0.000 1.065 170 V CA 2.567 64.816 62.300 -0.084 0.000 1.049 170 V CB -1.315 30.479 31.823 -0.048 0.000 0.651 170 V HN 0.790 nan 8.190 nan 0.000 0.450 171 S N -0.278 115.389 115.700 -0.054 0.000 2.414 171 S HA 0.020 4.491 4.470 0.002 0.000 0.227 171 S C 1.941 176.525 174.600 -0.027 0.000 1.022 171 S CA 0.829 59.009 58.200 -0.034 0.000 0.958 171 S CB -0.513 62.671 63.200 -0.028 0.000 0.797 171 S HN 0.494 nan 8.310 nan 0.000 0.493 172 L N 1.243 122.441 121.223 -0.042 0.000 2.079 172 L HA -0.093 4.248 4.340 0.002 0.000 0.210 172 L C 3.080 179.951 176.870 0.001 0.000 1.081 172 L CA 1.390 56.216 54.840 -0.024 0.000 0.752 172 L CB -0.703 41.327 42.059 -0.047 0.000 0.896 172 L HN 0.501 nan 8.230 nan 0.000 0.433 173 A N -0.522 122.262 122.820 -0.059 0.000 1.930 173 A HA -0.146 4.175 4.320 0.002 0.000 0.215 173 A C 2.100 179.717 177.584 0.055 0.000 1.176 173 A CA 0.962 52.956 52.037 -0.072 0.000 0.632 173 A CB -0.269 18.487 19.000 -0.407 0.000 0.819 173 A HN 0.372 nan 8.150 nan 0.000 0.445 174 E N 0.093 120.299 120.200 0.010 0.000 2.049 174 E HA -0.196 4.155 4.350 0.002 0.000 0.198 174 E C 2.350 178.991 176.600 0.067 0.000 1.007 174 E CA 1.290 57.713 56.400 0.038 0.000 0.809 174 E CB -0.328 29.379 29.700 0.012 0.000 0.749 174 E HN 0.598 nan 8.360 nan 0.000 0.450 175 A N 1.425 124.277 122.820 0.054 0.000 1.851 175 A HA -0.200 4.121 4.320 0.002 0.000 0.216 175 A C 2.436 180.082 177.584 0.103 0.000 1.195 175 A CA 2.095 54.167 52.037 0.057 0.000 0.622 175 A CB -1.035 17.989 19.000 0.039 0.000 0.831 175 A HN 0.326 nan 8.150 nan 0.000 0.444 176 A N -0.707 122.208 122.820 0.157 0.000 1.892 176 A HA -0.143 4.178 4.320 0.002 0.000 0.218 176 A C 2.140 179.877 177.584 0.254 0.000 1.188 176 A CA 1.982 54.169 52.037 0.251 0.000 0.631 176 A CB -0.711 18.473 19.000 0.307 0.000 0.822 176 A HN 0.778 nan 8.150 nan 0.000 0.447 177 L N 0.262 121.637 121.223 0.253 0.000 2.131 177 L HA -0.146 4.195 4.340 0.002 0.000 0.210 177 L C 1.819 178.755 176.870 0.109 0.000 1.092 177 L CA 1.972 56.924 54.840 0.188 0.000 0.759 177 L CB -0.800 41.391 42.059 0.220 0.000 0.903 177 L HN 0.353 nan 8.230 nan 0.000 0.435 178 N N 0.261 119.013 118.700 0.086 0.000 2.083 178 N HA -0.075 4.666 4.740 0.002 0.000 0.190 178 N C 1.846 177.351 175.510 -0.009 0.000 1.047 178 N CA 1.676 54.747 53.050 0.035 0.000 0.845 178 N CB -0.682 37.819 38.487 0.023 0.000 1.025 178 N HN 0.424 nan 8.380 nan 0.000 0.428 179 A N 0.858 123.655 122.820 -0.038 0.000 2.024 179 A HA -0.139 4.182 4.320 0.002 0.000 0.220 179 A C 0.369 177.707 177.584 -0.410 0.000 1.164 179 A CA 1.258 53.167 52.037 -0.214 0.000 0.643 179 A CB -0.451 18.405 19.000 -0.241 0.000 0.806 179 A HN 0.402 nan 8.150 nan 0.000 0.451 180 H N -1.699 117.369 119.070 -0.003 0.000 2.348 180 H HA 0.229 4.786 4.556 0.002 0.000 0.232 180 H C -2.287 173.024 175.328 -0.028 0.000 1.419 180 H CA -1.530 54.505 56.048 -0.022 0.000 1.416 180 H CB 0.604 30.341 29.762 -0.041 0.000 1.510 180 H HN 0.274 nan 8.280 nan 0.000 0.507 181 P HA -0.079 nan 4.420 nan 0.000 0.234 181 P C 0.913 178.226 177.300 0.021 0.000 1.167 181 P CA 0.854 63.970 63.100 0.027 0.000 0.763 181 P CB 0.283 31.988 31.700 0.009 0.000 0.835 182 D N -1.777 118.640 120.400 0.029 0.000 2.368 182 D HA 0.046 4.687 4.640 0.002 0.000 0.218 182 D C 0.553 176.848 176.300 -0.008 0.000 1.112 182 D CA -0.471 53.536 54.000 0.012 0.000 0.834 182 D CB -0.580 40.230 40.800 0.017 0.000 0.953 182 D HN 0.043 nan 8.370 nan 0.000 0.505 183 L N 1.098 122.307 121.223 -0.023 0.000 2.492 183 L HA 0.050 4.391 4.340 0.002 0.000 0.280 183 L C 0.847 177.654 176.870 -0.105 0.000 1.240 183 L CA 0.991 55.771 54.840 -0.100 0.000 0.831 183 L CB 0.626 42.571 42.059 -0.191 0.000 1.100 183 L HN -0.086 nan 8.230 nan 0.000 0.505 184 D N 1.688 122.007 120.400 -0.135 0.000 2.457 184 D HA 0.366 5.007 4.640 0.002 0.000 0.254 184 D C -0.266 175.974 176.300 -0.099 0.000 1.097 184 D CA 0.730 54.676 54.000 -0.090 0.000 0.870 184 D CB 0.845 41.609 40.800 -0.060 0.000 1.253 184 D HN 0.522 nan 8.370 nan 0.000 0.500 185 A N 0.116 122.830 122.820 -0.176 0.000 2.583 185 A HA 0.539 4.860 4.320 0.002 0.000 0.292 185 A C -2.027 175.412 177.584 -0.241 0.000 1.045 185 A CA -0.654 51.306 52.037 -0.129 0.000 0.672 185 A CB 0.720 19.722 19.000 0.004 0.000 1.283 185 A HN -0.058 nan 8.150 nan 0.000 0.419 186 F N 0.082 120.058 119.950 0.043 0.000 2.522 186 F HA 0.767 5.295 4.527 0.002 0.000 0.324 186 F C -0.452 175.408 175.800 0.100 0.000 1.077 186 F CA -0.633 57.387 58.000 0.034 0.000 0.944 186 F CB 2.108 41.103 39.000 -0.009 0.000 1.175 186 F HN 0.508 nan 8.300 nan 0.000 0.468 187 F N 1.715 121.716 119.950 0.085 0.000 2.496 187 F HA 0.692 5.220 4.527 0.002 0.000 0.341 187 F C -0.228 175.529 175.800 -0.072 0.000 1.134 187 F CA -1.326 56.625 58.000 -0.082 0.000 0.968 187 F CB 1.197 39.920 39.000 -0.462 0.000 1.205 187 F HN 0.463 nan 8.300 nan 0.000 0.436 188 G N 5.072 113.626 108.800 -0.409 0.000 2.457 188 G HA2 0.432 4.394 3.960 0.002 0.000 0.316 188 G HA3 0.432 4.394 3.960 0.002 0.000 0.316 188 G C 0.410 174.969 174.900 -0.568 0.000 1.030 188 G CA -0.471 44.377 45.100 -0.419 0.000 1.073 188 G HN 0.644 nan 8.290 nan 0.000 0.430 189 V N 2.719 122.214 119.914 -0.697 0.000 2.427 189 V HA -0.035 4.086 4.120 0.002 0.000 0.248 189 V C 0.744 176.663 176.094 -0.291 0.000 1.051 189 V CA 1.157 63.081 62.300 -0.627 0.000 1.048 189 V CB -0.763 30.788 31.823 -0.453 0.000 0.666 189 V HN 0.558 nan 8.190 nan 0.000 0.456 190 Y N -1.611 118.455 120.300 -0.391 0.000 2.675 190 Y HA 0.697 5.248 4.550 0.002 0.000 0.328 190 Y C 1.213 176.945 175.900 -0.279 0.000 1.092 190 Y CA -1.248 56.656 58.100 -0.327 0.000 1.190 190 Y CB 1.107 39.451 38.460 -0.194 0.000 1.350 190 Y HN -0.139 nan 8.280 nan 0.000 0.525 191 A N -0.009 122.617 122.820 -0.323 0.000 1.933 191 A HA -0.176 4.145 4.320 0.002 0.000 0.218 191 A C 1.680 179.109 177.584 -0.258 0.000 1.175 191 A CA 1.610 53.384 52.037 -0.439 0.000 0.628 191 A CB -1.070 17.379 19.000 -0.918 0.000 0.814 191 A HN 0.810 nan 8.150 nan 0.000 0.444 192 Y N 0.332 120.557 120.300 -0.125 0.000 2.200 192 Y HA -0.188 4.363 4.550 0.002 0.000 0.290 192 Y C 2.328 178.219 175.900 -0.015 0.000 1.137 192 Y CA 1.729 59.852 58.100 0.038 0.000 1.163 192 Y CB -0.682 37.804 38.460 0.044 0.000 0.988 192 Y HN 0.379 nan 8.280 nan 0.000 0.518 193 N N -0.323 118.431 118.700 0.090 0.000 2.188 193 N HA -0.104 4.637 4.740 0.002 0.000 0.184 193 N C 2.119 177.577 175.510 -0.087 0.000 1.018 193 N CA 1.104 54.128 53.050 -0.042 0.000 0.858 193 N CB -0.650 37.769 38.487 -0.114 0.000 0.989 193 N HN 0.384 nan 8.380 nan 0.000 0.426 194 G N 1.758 110.532 108.800 -0.043 0.000 2.679 194 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 194 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 194 G C -0.792 174.059 174.900 -0.082 0.000 1.267 194 G CA 0.891 45.969 45.100 -0.036 0.000 0.799 194 G HN 0.293 nan 8.290 nan 0.000 0.606 195 P HA 0.044 nan 4.420 nan 0.000 0.219 195 P C 2.123 179.308 177.300 -0.190 0.000 1.150 195 P CA 1.802 64.869 63.100 -0.055 0.000 0.814 195 P CB -0.168 31.636 31.700 0.174 0.000 0.787 196 A N 0.313 123.071 122.820 -0.104 0.000 1.842 196 A HA -0.330 3.991 4.320 0.002 0.000 0.217 196 A C 2.289 179.703 177.584 -0.284 0.000 1.206 196 A CA 2.308 54.258 52.037 -0.146 0.000 0.630 196 A CB -1.714 17.217 19.000 -0.115 0.000 0.839 196 A HN 0.150 nan 8.150 nan 0.000 0.447 197 Q N -0.763 118.807 119.800 -0.383 0.000 2.118 197 Q HA -0.229 4.112 4.340 0.002 0.000 0.211 197 Q C 2.360 178.138 176.000 -0.371 0.000 0.998 197 Q CA 1.967 57.431 55.803 -0.566 0.000 0.872 197 Q CB -0.521 27.853 28.738 -0.606 0.000 0.925 197 Q HN 0.723 nan 8.270 nan 0.000 0.414 198 A N 0.393 122.964 122.820 -0.416 0.000 1.940 198 A HA -0.195 4.126 4.320 0.002 0.000 0.219 198 A C 2.003 179.241 177.584 -0.575 0.000 1.176 198 A CA 1.340 53.023 52.037 -0.590 0.000 0.631 198 A CB -0.584 17.724 19.000 -1.153 0.000 0.814 198 A HN 0.348 nan 8.150 nan 0.000 0.446 199 L N -0.182 120.745 121.223 -0.494 0.000 1.988 199 L HA -0.082 4.259 4.340 0.002 0.000 0.207 199 L C 2.425 179.236 176.870 -0.098 0.000 1.071 199 L CA 1.970 56.693 54.840 -0.195 0.000 0.744 199 L CB -0.682 41.327 42.059 -0.083 0.000 0.893 199 L HN 0.147 nan 8.230 nan 0.000 0.433 200 V N -0.864 118.978 119.914 -0.120 0.000 2.453 200 V HA -0.301 3.820 4.120 0.002 0.000 0.252 200 V C 2.452 178.548 176.094 0.004 0.000 1.068 200 V CA 1.657 63.923 62.300 -0.057 0.000 1.070 200 V CB -0.599 31.166 31.823 -0.097 0.000 0.664 200 V HN 0.380 nan 8.190 nan 0.000 0.461 201 V N -0.672 119.239 119.914 -0.005 0.000 2.488 201 V HA -0.189 3.932 4.120 0.002 0.000 0.246 201 V C 2.355 178.471 176.094 0.038 0.000 1.046 201 V CA 1.941 64.275 62.300 0.057 0.000 1.053 201 V CB -0.541 31.330 31.823 0.079 0.000 0.679 201 V HN 0.506 nan 8.190 nan 0.000 0.458 202 K N 0.324 120.733 120.400 0.015 0.000 2.057 202 K HA -0.203 4.118 4.320 0.002 0.000 0.207 202 K C 2.076 178.706 176.600 0.051 0.000 1.049 202 K CA 1.644 57.964 56.287 0.054 0.000 0.931 202 K CB -0.108 32.456 32.500 0.105 0.000 0.714 202 K HN 0.429 nan 8.250 nan 0.000 0.440 203 N N 0.802 119.525 118.700 0.039 0.000 2.043 203 N HA -0.162 4.579 4.740 0.002 0.000 0.193 203 N C 1.519 177.050 175.510 0.036 0.000 1.037 203 N CA 1.597 54.668 53.050 0.036 0.000 0.851 203 N CB -0.492 38.011 38.487 0.028 0.000 1.027 203 N HN 0.240 nan 8.380 nan 0.000 0.422 204 A N 0.171 123.015 122.820 0.040 0.000 2.239 204 A HA 0.280 4.601 4.320 0.002 0.000 0.209 204 A C 1.282 178.889 177.584 0.038 0.000 1.171 204 A CA 0.867 52.928 52.037 0.041 0.000 0.768 204 A CB -0.831 18.200 19.000 0.052 0.000 0.790 204 A HN 0.396 nan 8.150 nan 0.000 0.478 205 G N -0.430 108.393 108.800 0.039 0.000 2.314 205 G HA2 -0.237 3.724 3.960 0.002 0.000 0.292 205 G HA3 -0.237 3.724 3.960 0.002 0.000 0.292 205 G C 0.371 175.293 174.900 0.037 0.000 1.059 205 G CA 0.553 45.675 45.100 0.037 0.000 0.982 205 G HN 0.339 nan 8.290 nan 0.000 0.505 206 K N -0.305 120.122 120.400 0.044 0.000 2.564 206 K HA 0.285 4.606 4.320 0.002 0.000 0.205 206 K C 1.028 177.657 176.600 0.048 0.000 1.053 206 K CA -0.376 55.937 56.287 0.044 0.000 1.072 206 K CB 1.042 33.573 32.500 0.052 0.000 0.822 206 K HN 0.323 nan 8.250 nan 0.000 0.497 207 V N 0.841 120.785 119.914 0.049 0.000 2.694 207 V HA 0.003 4.124 4.120 0.002 0.000 0.306 207 V C 1.651 177.772 176.094 0.045 0.000 1.054 207 V CA 1.806 64.138 62.300 0.053 0.000 1.161 207 V CB 0.484 32.342 31.823 0.058 0.000 0.916 207 V HN 0.843 nan 8.190 nan 0.000 0.490 208 G N 4.173 113.001 108.800 0.047 0.000 2.451 208 G HA2 -0.353 3.608 3.960 0.002 0.000 0.253 208 G HA3 -0.353 3.608 3.960 0.002 0.000 0.253 208 G C 1.160 176.078 174.900 0.030 0.000 1.033 208 G CA 0.872 45.995 45.100 0.038 0.000 0.633 208 G HN 0.651 nan 8.290 nan 0.000 0.537 209 K N -0.023 120.394 120.400 0.029 0.000 1.991 209 K HA 0.180 4.501 4.320 0.002 0.000 0.207 209 K C 1.171 177.778 176.600 0.012 0.000 1.045 209 K CA 1.254 57.552 56.287 0.019 0.000 0.937 209 K CB -0.113 32.398 32.500 0.018 0.000 0.720 209 K HN 0.307 nan 8.250 nan 0.000 0.438 210 V N 4.186 124.113 119.914 0.021 0.000 2.427 210 V HA 0.043 4.164 4.120 0.002 0.000 0.268 210 V C 0.202 176.323 176.094 0.045 0.000 1.046 210 V CA -0.283 62.023 62.300 0.011 0.000 0.970 210 V CB 0.741 32.581 31.823 0.030 0.000 1.001 210 V HN 0.154 nan 8.190 nan 0.000 0.476 211 K N 5.258 125.677 120.400 0.032 0.000 2.154 211 K HA 0.608 4.929 4.320 0.002 0.000 0.264 211 K C -0.471 176.192 176.600 0.104 0.000 1.008 211 K CA -0.269 56.053 56.287 0.058 0.000 0.937 211 K CB 1.668 34.194 32.500 0.043 0.000 1.002 211 K HN 0.520 nan 8.250 nan 0.000 0.469 212 I N 1.612 122.250 120.570 0.113 0.000 2.499 212 I HA 0.238 4.409 4.170 0.002 0.000 0.288 212 I C -0.812 175.388 176.117 0.138 0.000 1.048 212 I CA -1.111 60.278 61.300 0.149 0.000 1.062 212 I CB 2.096 40.166 38.000 0.116 0.000 1.238 212 I HN 0.014 nan 8.210 nan 0.000 0.426 213 V N 5.399 125.433 119.914 0.200 0.000 2.540 213 V HA 0.616 4.737 4.120 0.002 0.000 0.302 213 V C -0.081 176.192 176.094 0.298 0.000 1.035 213 V CA -0.434 62.002 62.300 0.226 0.000 0.873 213 V CB 1.727 33.706 31.823 0.260 0.000 0.992 213 V HN 1.048 nan 8.190 nan 0.000 0.428 214 C N 2.637 122.056 119.300 0.197 0.000 3.316 214 C HA 0.803 5.264 4.460 0.002 0.000 0.360 214 C C -0.944 174.141 174.990 0.159 0.000 1.560 214 C CA -1.037 58.083 59.018 0.171 0.000 1.229 214 C CB 1.237 29.017 27.740 0.067 0.000 1.823 214 C HN 0.593 nan 8.230 nan 0.000 0.440 215 F N 1.603 121.515 119.950 -0.064 0.000 2.483 215 F HA 0.589 5.117 4.527 0.001 0.000 0.329 215 F C 0.316 176.063 175.800 -0.087 0.000 1.064 215 F CA 0.868 58.828 58.000 -0.068 0.000 0.986 215 F CB 1.025 39.951 39.000 -0.123 0.000 1.218 215 F HN 0.849 nan 8.300 nan 0.000 0.484 216 D N -0.428 120.013 120.400 0.069 0.000 10.757 216 D HA -0.155 4.486 4.640 0.002 0.000 0.352 216 D C -0.298 176.022 176.300 0.034 0.000 3.129 216 D CA 0.842 54.872 54.000 0.049 0.000 2.630 216 D CB -0.487 40.314 40.800 0.001 0.000 1.214 216 D HN 0.678 nan 8.370 nan 0.000 0.943 217 T N -3.298 111.303 114.554 0.077 0.000 3.415 217 T HA 0.370 4.721 4.350 0.002 0.000 0.282 217 T C 0.625 175.398 174.700 0.122 0.000 1.007 217 T CA 0.175 62.315 62.100 0.067 0.000 0.958 217 T CB -0.054 68.858 68.868 0.073 0.000 1.171 217 T HN 0.609 nan 8.240 nan 0.000 0.500 218 T N 0.113 114.742 114.554 0.125 0.000 2.734 218 T HA 0.218 4.569 4.350 0.002 0.000 0.314 218 T C -1.590 173.165 174.700 0.092 0.000 1.057 218 T CA -0.888 61.288 62.100 0.126 0.000 1.047 218 T CB 0.243 69.207 68.868 0.160 0.000 0.991 218 T HN -0.088 nan 8.240 nan 0.000 0.540 219 P HA -0.085 nan 4.420 nan 0.000 0.217 219 P C 1.281 178.526 177.300 -0.091 0.000 1.150 219 P CA 1.093 64.179 63.100 -0.024 0.000 0.832 219 P CB -0.027 31.628 31.700 -0.075 0.000 0.787 220 D N -0.192 120.184 120.400 -0.040 0.000 2.103 220 D HA -0.112 4.529 4.640 0.002 0.000 0.199 220 D C 2.043 178.385 176.300 0.071 0.000 0.978 220 D CA 0.943 54.919 54.000 -0.041 0.000 0.829 220 D CB -1.189 39.631 40.800 0.034 0.000 0.981 220 D HN 0.187 nan 8.370 nan 0.000 0.464 221 I N 0.189 120.840 120.570 0.134 0.000 2.151 221 I HA -0.268 3.903 4.170 0.002 0.000 0.243 221 I C 2.299 178.485 176.117 0.116 0.000 1.080 221 I CA 0.724 62.120 61.300 0.160 0.000 1.339 221 I CB -0.250 37.814 38.000 0.106 0.000 1.039 221 I HN -0.042 nan 8.210 nan 0.000 0.409 222 L N 0.405 121.677 121.223 0.082 0.000 2.261 222 L HA -0.234 4.107 4.340 0.002 0.000 0.216 222 L C 2.416 179.342 176.870 0.094 0.000 1.114 222 L CA 1.685 56.589 54.840 0.108 0.000 0.777 222 L CB -1.009 41.173 42.059 0.206 0.000 0.910 222 L HN 0.315 nan 8.230 nan 0.000 0.440 223 Q N -1.572 118.213 119.800 -0.025 0.000 2.061 223 Q HA -0.142 4.200 4.340 0.002 0.000 0.195 223 Q C 2.224 178.181 176.000 -0.072 0.000 0.967 223 Q CA 1.503 57.231 55.803 -0.125 0.000 0.829 223 Q CB -0.420 28.122 28.738 -0.326 0.000 0.900 223 Q HN 0.518 nan 8.270 nan 0.000 0.450 224 Y N -0.699 119.602 120.300 0.003 0.000 2.315 224 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 224 Y C 2.099 178.012 175.900 0.022 0.000 1.154 224 Y CA 0.821 58.928 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 0.017 nan 8.280 nan 0.000 0.540 225 V N 0.247 120.258 119.914 0.162 0.000 2.244 225 V HA -0.318 3.803 4.120 0.002 0.000 0.244 225 V C 2.342 178.486 176.094 0.083 0.000 1.042 225 V CA 2.154 64.514 62.300 0.101 0.000 1.006 225 V CB -0.533 31.327 31.823 0.061 0.000 0.641 225 V HN 0.299 nan 8.190 nan 0.000 0.446 226 K N 0.125 120.574 120.400 0.083 0.000 2.113 226 K HA -0.258 4.063 4.320 0.002 0.000 0.208 226 K C 1.925 178.563 176.600 0.064 0.000 1.047 226 K CA 2.090 58.424 56.287 0.079 0.000 0.928 226 K CB -0.163 32.404 32.500 0.113 0.000 0.716 226 K HN 0.579 nan 8.250 nan 0.000 0.446 227 E N -1.112 119.126 120.200 0.063 0.000 2.358 227 E HA -0.011 4.340 4.350 0.002 0.000 0.195 227 E C 0.672 177.317 176.600 0.075 0.000 1.010 227 E CA 0.493 56.930 56.400 0.062 0.000 0.856 227 E CB 0.162 29.899 29.700 0.062 0.000 0.795 227 E HN 0.595 nan 8.360 nan 0.000 0.504 228 G N 0.746 109.596 108.800 0.083 0.000 2.171 228 G HA2 -0.239 3.722 3.960 0.002 0.000 0.238 228 G HA3 -0.239 3.722 3.960 0.002 0.000 0.238 228 G C 0.697 175.648 174.900 0.085 0.000 1.039 228 G CA 0.298 45.441 45.100 0.072 0.000 0.759 228 G HN 0.205 nan 8.290 nan 0.000 0.501 229 V N -0.772 119.214 119.914 0.120 0.000 2.795 229 V HA 0.366 4.487 4.120 0.002 0.000 0.243 229 V C 1.451 177.594 176.094 0.082 0.000 1.069 229 V CA 1.085 63.453 62.300 0.114 0.000 1.089 229 V CB 0.189 32.122 31.823 0.183 0.000 0.756 229 V HN 0.428 nan 8.190 nan 0.000 0.471 230 I N 0.512 121.141 120.570 0.099 0.000 2.354 230 I HA 0.262 4.433 4.170 0.002 0.000 0.292 230 I C 0.871 177.027 176.117 0.064 0.000 0.989 230 I CA -0.178 61.168 61.300 0.075 0.000 1.188 230 I CB 1.985 40.032 38.000 0.079 0.000 1.342 230 I HN 0.048 nan 8.210 nan 0.000 0.457 231 Q N 4.358 124.191 119.800 0.055 0.000 2.302 231 Q HA 0.349 4.690 4.340 0.002 0.000 0.202 231 Q C -0.059 175.956 176.000 0.025 0.000 0.936 231 Q CA 0.413 56.240 55.803 0.041 0.000 0.886 231 Q CB 0.520 29.282 28.738 0.040 0.000 0.986 231 Q HN 0.744 nan 8.270 nan 0.000 0.487 232 A N -0.789 122.048 122.820 0.027 0.000 2.540 232 A HA 0.633 4.954 4.320 0.002 0.000 0.297 232 A C -1.082 176.500 177.584 -0.005 0.000 1.056 232 A CA -0.524 51.514 52.037 0.002 0.000 0.700 232 A CB 1.710 20.714 19.000 0.006 0.000 1.280 232 A HN -0.097 nan 8.150 nan 0.000 0.398 233 T N 2.412 116.929 114.554 -0.062 0.000 2.893 233 T HA 0.561 4.912 4.350 0.002 0.000 0.293 233 T C -0.735 173.844 174.700 -0.203 0.000 1.027 233 T CA -0.590 61.452 62.100 -0.096 0.000 0.988 233 T CB 0.653 69.478 68.868 -0.072 0.000 1.043 233 T HN 0.529 nan 8.240 nan 0.000 0.461 234 M N 3.997 123.369 119.600 -0.381 0.000 2.664 234 M HA 0.296 4.777 4.480 0.002 0.000 0.332 234 M C 1.022 177.117 176.300 -0.342 0.000 1.354 234 M CA -0.555 54.424 55.300 -0.536 0.000 1.399 234 M CB -0.359 31.496 32.600 -1.242 0.000 1.224 234 M HN 0.791 nan 8.290 nan 0.000 0.479 235 G N 3.036 111.741 108.800 -0.159 0.000 2.313 235 G HA2 0.210 4.171 3.960 0.002 0.000 0.250 235 G HA3 0.210 4.171 3.960 0.002 0.000 0.250 235 G C 0.180 175.114 174.900 0.057 0.000 1.281 235 G CA -0.253 44.836 45.100 -0.018 0.000 0.917 235 G HN 0.656 nan 8.290 nan 0.000 0.501 236 Q N 0.609 120.480 119.800 0.118 0.000 2.173 236 Q HA 0.454 4.795 4.340 0.002 0.000 0.186 236 Q C 0.202 176.288 176.000 0.144 0.000 1.018 236 Q CA -0.608 55.284 55.803 0.149 0.000 1.064 236 Q CB 1.038 29.895 28.738 0.197 0.000 1.130 236 Q HN 0.410 nan 8.270 nan 0.000 0.553 237 R N 0.645 121.215 120.500 0.116 0.000 2.681 237 R HA 0.215 4.556 4.340 0.002 0.000 0.277 237 R C -2.244 174.087 176.300 0.051 0.000 1.563 237 R CA -1.406 54.746 56.100 0.086 0.000 1.673 237 R CB 0.868 31.209 30.300 0.068 0.000 1.258 237 R HN 0.436 nan 8.270 nan 0.000 0.650 238 P HA -0.182 nan 4.420 nan 0.000 0.217 238 P C 1.215 178.439 177.300 -0.125 0.000 1.150 238 P CA 0.849 63.816 63.100 -0.221 0.000 0.832 238 P CB 0.015 31.369 31.700 -0.576 0.000 0.787 239 Y N 0.011 120.226 120.300 -0.141 0.000 2.151 239 Y HA -0.237 4.314 4.550 0.002 0.000 0.284 239 Y C 2.140 178.030 175.900 -0.016 0.000 1.166 239 Y CA 1.811 59.864 58.100 -0.079 0.000 1.163 239 Y CB -0.700 37.729 38.460 -0.053 0.000 0.974 239 Y HN -0.189 nan 8.280 nan 0.000 0.511 240 M N -0.509 119.198 119.600 0.179 0.000 2.254 240 M HA -0.182 4.299 4.480 0.002 0.000 0.265 240 M C 2.133 178.443 176.300 0.017 0.000 1.066 240 M CA 1.439 56.799 55.300 0.100 0.000 1.123 240 M CB -1.051 31.600 32.600 0.085 0.000 1.388 240 M HN 0.446 nan 8.290 nan 0.000 0.425 241 M N -0.558 119.031 119.600 -0.018 0.000 2.080 241 M HA -0.128 4.353 4.480 0.002 0.000 0.260 241 M C 2.274 178.557 176.300 -0.029 0.000 1.068 241 M CA 1.898 57.176 55.300 -0.036 0.000 1.109 241 M CB -1.211 31.354 32.600 -0.058 0.000 1.342 241 M HN 0.382 nan 8.290 nan 0.000 0.405 242 G N -0.725 108.027 108.800 -0.080 0.000 2.453 242 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 242 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 242 G C 1.340 176.171 174.900 -0.115 0.000 1.201 242 G CA 0.663 45.695 45.100 -0.113 0.000 0.784 242 G HN 0.352 nan 8.290 nan 0.000 0.545 243 Y N 1.183 121.307 120.300 -0.294 0.000 2.128 243 Y HA -0.060 4.491 4.550 0.002 0.000 0.284 243 Y C 2.692 178.519 175.900 -0.121 0.000 1.154 243 Y CA 1.439 59.388 58.100 -0.251 0.000 1.149 243 Y CB -0.208 38.076 38.460 -0.294 0.000 0.976 243 Y HN 0.099 nan 8.280 nan 0.000 0.505 244 L N -1.851 119.475 121.223 0.170 0.000 2.131 244 L HA -0.172 4.169 4.340 0.002 0.000 0.206 244 L C 2.500 179.414 176.870 0.073 0.000 1.087 244 L CA 1.053 55.971 54.840 0.129 0.000 0.767 244 L CB -0.809 41.295 42.059 0.074 0.000 0.917 244 L HN 0.031 nan 8.230 nan 0.000 0.441 245 S N 0.117 115.842 115.700 0.041 0.000 2.368 245 S HA -0.213 4.258 4.470 0.002 0.000 0.226 245 S C 2.051 176.671 174.600 0.034 0.000 1.044 245 S CA 1.760 59.984 58.200 0.039 0.000 1.062 245 S CB -0.380 62.845 63.200 0.042 0.000 0.931 245 S HN 0.180 nan 8.310 nan 0.000 0.440 246 V N 1.509 121.418 119.914 -0.008 0.000 2.261 246 V HA -0.203 3.918 4.120 0.002 0.000 0.246 246 V C 2.520 178.630 176.094 0.026 0.000 1.047 246 V CA 2.266 64.549 62.300 -0.029 0.000 1.015 246 V CB -1.551 30.187 31.823 -0.142 0.000 0.642 246 V HN 0.549 nan 8.190 nan 0.000 0.446 247 T N -0.001 114.571 114.554 0.029 0.000 2.720 247 T HA -0.177 4.174 4.350 0.002 0.000 0.268 247 T C 1.920 176.705 174.700 0.141 0.000 1.037 247 T CA 1.657 63.815 62.100 0.097 0.000 1.144 247 T CB -0.331 68.623 68.868 0.143 0.000 0.864 247 T HN 0.284 nan 8.240 nan 0.000 0.444 248 V N 1.299 121.274 119.914 0.101 0.000 2.307 248 V HA -0.082 4.039 4.120 0.002 0.000 0.245 248 V C 2.502 178.644 176.094 0.080 0.000 1.045 248 V CA 1.399 63.748 62.300 0.082 0.000 1.024 248 V CB -0.657 31.206 31.823 0.068 0.000 0.651 248 V HN 0.415 nan 8.190 nan 0.000 0.449 249 L N -1.259 120.017 121.223 0.087 0.000 2.046 249 L HA -0.217 4.124 4.340 0.002 0.000 0.208 249 L C 2.448 179.366 176.870 0.081 0.000 1.077 249 L CA 2.064 56.950 54.840 0.077 0.000 0.747 249 L CB -0.725 41.373 42.059 0.065 0.000 0.896 249 L HN 0.420 nan 8.230 nan 0.000 0.432 250 Y N 0.720 121.012 120.300 -0.014 0.000 2.081 250 Y HA -0.322 4.230 4.550 0.002 0.000 0.280 250 Y C 2.413 178.304 175.900 -0.015 0.000 1.163 250 Y CA 1.739 59.827 58.100 -0.019 0.000 1.135 250 Y CB -0.181 38.264 38.460 -0.025 0.000 0.970 250 Y HN -0.012 nan 8.280 nan 0.000 0.498 251 L N -0.387 120.852 121.223 0.027 0.000 2.042 251 L HA -0.311 4.030 4.340 0.002 0.000 0.210 251 L C 2.617 179.414 176.870 -0.122 0.000 1.076 251 L CA 1.869 56.666 54.840 -0.073 0.000 0.749 251 L CB -0.506 41.572 42.059 0.032 0.000 0.893 251 L HN 0.380 nan 8.230 nan 0.000 0.432 252 M N -0.740 118.816 119.600 -0.074 0.000 2.267 252 M HA -0.223 4.258 4.480 0.002 0.000 0.263 252 M C 1.963 178.202 176.300 -0.102 0.000 1.063 252 M CA 1.512 56.762 55.300 -0.084 0.000 1.090 252 M CB -0.311 32.267 32.600 -0.036 0.000 1.392 252 M HN 0.301 nan 8.290 nan 0.000 0.422 253 N N -0.295 118.324 118.700 -0.134 0.000 2.173 253 N HA -0.085 4.656 4.740 0.002 0.000 0.184 253 N C 1.565 176.960 175.510 -0.191 0.000 1.025 253 N CA 0.980 53.941 53.050 -0.148 0.000 0.852 253 N CB 0.050 38.449 38.487 -0.148 0.000 0.998 253 N HN 0.241 nan 8.380 nan 0.000 0.427 254 K N 1.334 121.553 120.400 -0.302 0.000 2.103 254 K HA -0.004 4.317 4.320 0.002 0.000 0.204 254 K C 2.051 178.553 176.600 -0.162 0.000 1.052 254 K CA 0.818 56.940 56.287 -0.275 0.000 0.945 254 K CB -0.062 32.174 32.500 -0.439 0.000 0.722 254 K HN 0.446 nan 8.250 nan 0.000 0.443 255 I N -4.476 116.009 120.570 -0.142 0.000 4.288 255 I HA 0.344 4.515 4.170 0.002 0.000 0.331 255 I C 0.530 176.591 176.117 -0.093 0.000 1.322 255 I CA -0.025 61.217 61.300 -0.096 0.000 1.149 255 I CB 0.931 38.886 38.000 -0.075 0.000 1.112 255 I HN 0.056 nan 8.210 nan 0.000 0.403 256 G N 1.030 109.765 108.800 -0.108 0.000 2.497 256 G HA2 -0.115 3.847 3.960 0.002 0.000 0.686 256 G HA3 -0.115 3.847 3.960 0.002 0.000 0.686 256 G C -0.081 174.729 174.900 -0.150 0.000 1.288 256 G CA -0.439 44.594 45.100 -0.111 0.000 0.899 256 G HN -0.083 nan 8.290 nan 0.000 0.608 257 V N 0.447 120.241 119.914 -0.199 0.000 2.223 257 V HA -0.203 3.918 4.120 0.002 0.000 0.244 257 V C 2.927 178.824 176.094 -0.328 0.000 1.045 257 V CA 3.039 65.132 62.300 -0.346 0.000 1.000 257 V CB -0.904 30.568 31.823 -0.584 0.000 0.635 257 V HN 0.795 nan 8.190 nan 0.000 0.445 258 Q N 0.466 120.109 119.800 -0.262 0.000 1.956 258 Q HA -0.208 4.133 4.340 0.002 0.000 0.208 258 Q C 2.159 178.061 176.000 -0.163 0.000 0.998 258 Q CA 2.275 57.953 55.803 -0.208 0.000 0.855 258 Q CB -0.685 27.976 28.738 -0.128 0.000 0.928 258 Q HN 0.621 nan 8.270 nan 0.000 0.418 259 N N -0.659 117.972 118.700 -0.116 0.000 2.089 259 N HA -0.195 4.546 4.740 0.002 0.000 0.198 259 N C 1.718 177.174 175.510 -0.090 0.000 1.017 259 N CA 1.966 54.966 53.050 -0.084 0.000 0.880 259 N CB -0.899 37.547 38.487 -0.068 0.000 1.042 259 N HN 0.292 nan 8.380 nan 0.000 0.446 260 T N 1.659 116.142 114.554 -0.118 0.000 2.684 260 T HA -0.042 4.309 4.350 0.002 0.000 0.267 260 T C 2.080 176.702 174.700 -0.130 0.000 1.036 260 T CA 0.783 62.819 62.100 -0.106 0.000 1.148 260 T CB -0.337 68.461 68.868 -0.116 0.000 0.863 260 T HN 0.170 nan 8.240 nan 0.000 0.436 261 L N 0.471 121.548 121.223 -0.243 0.000 2.079 261 L HA -0.117 4.224 4.340 0.002 0.000 0.210 261 L C 2.523 179.304 176.870 -0.149 0.000 1.081 261 L CA 0.895 55.499 54.840 -0.393 0.000 0.752 261 L CB -0.588 41.009 42.059 -0.770 0.000 0.896 261 L HN 0.285 nan 8.230 nan 0.000 0.433 262 M N -1.287 118.269 119.600 -0.073 0.000 2.446 262 M HA -0.168 4.313 4.480 0.002 0.000 0.263 262 M C 2.000 178.325 176.300 0.042 0.000 1.066 262 M CA 1.505 56.819 55.300 0.024 0.000 1.087 262 M CB -0.956 31.647 32.600 0.005 0.000 1.406 262 M HN 0.326 nan 8.290 nan 0.000 0.459 263 M N -0.743 118.868 119.600 0.019 0.000 2.541 263 M HA 0.110 4.591 4.480 0.002 0.000 0.252 263 M C 0.403 176.739 176.300 0.059 0.000 1.125 263 M CA 0.326 55.646 55.300 0.033 0.000 1.091 263 M CB 0.282 32.893 32.600 0.018 0.000 1.420 263 M HN 0.088 nan 8.290 nan 0.000 0.486 264 L N -0.024 121.253 121.223 0.090 0.000 2.387 264 L HA 0.449 4.790 4.340 0.002 0.000 0.266 264 L C -2.166 174.812 176.870 0.180 0.000 1.059 264 L CA -2.271 52.650 54.840 0.134 0.000 0.801 264 L CB -0.149 42.002 42.059 0.154 0.000 1.223 264 L HN -0.203 nan 8.230 nan 0.000 0.456 265 P HA 0.145 nan 4.420 nan 0.000 0.269 265 P C -1.248 176.118 177.300 0.110 0.000 1.215 265 P CA -0.075 63.092 63.100 0.112 0.000 0.780 265 P CB 0.469 32.224 31.700 0.091 0.000 0.898 266 K N 0.456 120.864 120.400 0.012 0.000 2.267 266 K HA 0.650 4.971 4.320 0.002 0.000 0.246 266 K C -0.918 175.621 176.600 -0.101 0.000 0.954 266 K CA -1.146 55.057 56.287 -0.139 0.000 0.824 266 K CB 2.042 34.437 32.500 -0.175 0.000 1.167 266 K HN 0.249 nan 8.250 nan 0.000 0.431 267 V N -0.607 119.217 119.914 -0.150 0.000 2.483 267 V HA 0.376 4.497 4.120 0.002 0.000 0.297 267 V C 0.344 176.372 176.094 -0.111 0.000 1.027 267 V CA -0.691 61.557 62.300 -0.087 0.000 0.855 267 V CB 1.655 33.452 31.823 -0.043 0.000 0.995 267 V HN 0.864 nan 8.190 nan 0.000 0.424 268 K N 3.322 123.674 120.400 -0.079 0.000 2.352 268 K HA 0.217 4.538 4.320 0.002 0.000 0.194 268 K C 0.363 176.935 176.600 -0.048 0.000 1.038 268 K CA 0.301 56.546 56.287 -0.070 0.000 1.023 268 K CB 0.713 33.180 32.500 -0.054 0.000 0.840 268 K HN 0.655 nan 8.250 nan 0.000 0.519 269 V N 3.896 123.785 119.914 -0.041 0.000 2.814 269 V HA -0.210 3.911 4.120 0.002 0.000 0.298 269 V C 0.457 176.533 176.094 -0.031 0.000 1.195 269 V CA 1.777 64.057 62.300 -0.034 0.000 1.323 269 V CB -0.252 31.551 31.823 -0.034 0.000 0.842 269 V HN 0.615 nan 8.190 nan 0.000 0.494 270 D N 2.634 123.018 120.400 -0.026 0.000 3.196 270 D HA -0.112 4.530 4.640 0.002 0.000 0.237 270 D C 1.071 177.362 176.300 -0.017 0.000 0.807 270 D CA 1.873 55.861 54.000 -0.020 0.000 2.019 270 D CB -1.592 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 -0.034 108.756 108.800 -0.017 0.000 4.386 271 G HA2 0.261 4.222 3.960 0.002 0.000 0.219 271 G HA3 0.261 4.222 3.960 0.002 0.000 0.219 271 G C -0.509 174.383 174.900 -0.012 0.000 0.758 271 G CA 0.607 45.699 45.100 -0.013 0.000 0.861 271 G HN 0.600 nan 8.290 nan 0.000 0.642 272 K N 0.320 120.711 120.400 -0.016 0.000 2.477 272 K HA 0.783 5.104 4.320 0.002 0.000 0.255 272 K C -0.414 176.164 176.600 -0.037 0.000 0.952 272 K CA -0.803 55.475 56.287 -0.014 0.000 0.826 272 K CB 2.336 34.838 32.500 0.004 0.000 1.331 272 K HN 0.098 nan 8.250 nan 0.000 0.437 273 V N 1.524 121.406 119.914 -0.053 0.000 2.811 273 V HA 0.326 4.447 4.120 0.002 0.000 0.302 273 V C -0.251 175.733 176.094 -0.183 0.000 1.063 273 V CA -0.092 62.118 62.300 -0.149 0.000 1.088 273 V CB 0.863 32.574 31.823 -0.186 0.000 0.982 273 V HN 0.920 nan 8.190 nan 0.000 0.485 274 D N 0.640 120.854 120.400 -0.310 0.000 2.570 274 D HA 0.511 5.152 4.640 0.002 0.000 0.244 274 D C -1.623 174.406 176.300 -0.452 0.000 1.178 274 D CA -0.475 53.383 54.000 -0.236 0.000 0.881 274 D CB 1.878 42.658 40.800 -0.034 0.000 1.453 274 D HN 0.406 nan 8.370 nan 0.000 0.447 275 Y N -0.018 120.341 120.300 0.099 0.000 2.429 275 Y HA 0.708 5.258 4.550 0.000 0.000 0.342 275 Y C -0.287 175.696 175.900 0.139 0.000 1.004 275 Y CA -0.867 57.295 58.100 0.103 0.000 1.075 275 Y CB 2.236 40.755 38.460 0.098 0.000 1.214 275 Y HN 0.037 nan 8.280 nan 0.000 0.455 276 V N 4.392 124.459 119.914 0.256 0.000 2.882 276 V HA 0.308 4.429 4.120 0.002 0.000 0.295 276 V C -0.975 175.227 176.094 0.179 0.000 1.273 276 V CA -0.905 61.545 62.300 0.251 0.000 0.949 276 V CB 2.213 34.191 31.823 0.259 0.000 1.071 276 V HN 0.617 nan 8.190 nan 0.000 0.432 277 I N 3.552 124.197 120.570 0.125 0.000 2.347 277 I HA 0.294 4.465 4.170 0.002 0.000 0.283 277 I C -0.171 175.973 176.117 0.046 0.000 1.058 277 I CA -0.336 61.006 61.300 0.071 0.000 1.202 277 I CB 1.166 39.188 38.000 0.037 0.000 1.386 277 I HN 0.558 nan 8.210 nan 0.000 0.475 278 D N 5.120 125.571 120.400 0.084 0.000 2.363 278 D HA -0.022 4.619 4.640 0.002 0.000 0.263 278 D C 1.408 177.742 176.300 0.057 0.000 1.258 278 D CA 0.186 54.241 54.000 0.092 0.000 0.907 278 D CB 1.149 42.010 40.800 0.102 0.000 1.107 278 D HN 0.621 nan 8.370 nan 0.000 0.495 279 T N 0.998 115.578 114.554 0.043 0.000 3.113 279 T HA 0.329 4.680 4.350 0.002 0.000 0.256 279 T C 1.109 175.840 174.700 0.052 0.000 1.131 279 T CA 0.192 62.313 62.100 0.034 0.000 1.074 279 T CB -0.178 68.700 68.868 0.018 0.000 0.944 279 T HN 0.647 nan 8.240 nan 0.000 0.516 280 G N -0.100 108.741 108.800 0.069 0.000 2.746 280 G HA2 0.148 4.109 3.960 0.002 0.000 0.685 280 G HA3 0.148 4.109 3.960 0.002 0.000 0.685 280 G C -1.009 173.940 174.900 0.082 0.000 1.350 280 G CA -0.509 44.632 45.100 0.068 0.000 0.837 280 G HN 1.130 nan 8.290 nan 0.000 0.564 281 V N 1.094 121.052 119.914 0.074 0.000 2.924 281 V HA 0.638 4.759 4.120 0.002 0.000 0.300 281 V C -1.594 174.533 176.094 0.055 0.000 1.227 281 V CA -0.722 61.618 62.300 0.067 0.000 0.954 281 V CB 2.160 34.019 31.823 0.060 0.000 1.055 281 V HN 0.939 nan 8.190 nan 0.000 0.429 282 D N 4.953 125.389 120.400 0.059 0.000 2.481 282 D HA 0.336 4.977 4.640 0.002 0.000 0.246 282 D C -0.424 175.866 176.300 -0.018 0.000 1.109 282 D CA -0.278 53.769 54.000 0.079 0.000 0.845 282 D CB 2.502 43.459 40.800 0.262 0.000 1.160 282 D HN 0.335 nan 8.370 nan 0.000 0.534 283 V N 2.794 122.693 119.914 -0.025 0.000 2.450 283 V HA 0.020 4.141 4.120 0.002 0.000 0.281 283 V C 0.422 176.467 176.094 -0.082 0.000 1.019 283 V CA -0.011 62.251 62.300 -0.064 0.000 1.062 283 V CB 0.849 32.652 31.823 -0.035 0.000 0.979 283 V HN 0.267 nan 8.190 nan 0.000 0.477 284 V N 5.287 125.109 119.914 -0.154 0.000 2.435 284 V HA 0.723 4.844 4.120 0.002 0.000 0.290 284 V C 0.252 176.275 176.094 -0.118 0.000 1.030 284 V CA -0.338 61.836 62.300 -0.210 0.000 0.881 284 V CB 1.938 33.486 31.823 -0.458 0.000 0.983 284 V HN 0.995 nan 8.190 nan 0.000 0.445 285 T N 1.806 116.314 114.554 -0.076 0.000 2.896 285 T HA 0.508 4.859 4.350 0.002 0.000 0.297 285 T C -2.454 172.235 174.700 -0.018 0.000 1.108 285 T CA -2.098 59.982 62.100 -0.033 0.000 1.004 285 T CB 2.420 71.279 68.868 -0.015 0.000 1.159 285 T HN 0.306 nan 8.240 nan 0.000 0.499 286 P HA -0.039 nan 4.420 nan 0.000 0.221 286 P C 1.216 178.525 177.300 0.015 0.000 1.145 286 P CA 0.894 64.004 63.100 0.016 0.000 0.795 286 P CB 0.249 31.965 31.700 0.026 0.000 0.775 287 E N 0.501 120.708 120.200 0.011 0.000 2.016 287 E HA -0.166 4.185 4.350 0.002 0.000 0.190 287 E C 1.275 177.884 176.600 0.014 0.000 0.985 287 E CA 1.286 57.693 56.400 0.012 0.000 0.802 287 E CB -0.323 29.383 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 0.014 0.000 2.362 288 N HA -0.067 4.674 4.740 0.002 0.000 0.204 288 N C 1.374 176.913 175.510 0.049 0.000 1.166 288 N CA 0.073 53.141 53.050 0.029 0.000 0.831 288 N CB 0.110 38.617 38.487 0.032 0.000 1.008 288 N HN 0.197 nan 8.380 nan 0.000 0.472 289 L N 0.595 121.836 121.223 0.031 0.000 1.994 289 L HA -0.098 4.243 4.340 0.002 0.000 0.208 289 L C 0.994 177.918 176.870 0.090 0.000 1.071 289 L CA 1.983 56.849 54.840 0.044 0.000 0.745 289 L CB -0.713 41.361 42.059 0.025 0.000 0.892 289 L HN 0.009 nan 8.230 nan 0.000 0.431 290 D N -0.829 119.595 120.400 0.040 0.000 2.144 290 D HA -0.200 4.441 4.640 0.002 0.000 0.199 290 D C 2.042 178.355 176.300 0.021 0.000 0.984 290 D CA 1.179 55.185 54.000 0.011 0.000 0.834 290 D CB -0.023 40.770 40.800 -0.012 0.000 0.955 290 D HN 0.398 nan 8.370 nan 0.000 0.465 291 E N -1.154 119.071 120.200 0.041 0.000 2.418 291 E HA -0.115 4.236 4.350 0.002 0.000 0.197 291 E C 1.399 178.030 176.600 0.051 0.000 1.026 291 E CA 0.355 56.773 56.400 0.029 0.000 0.862 291 E CB -0.098 29.619 29.700 0.027 0.000 0.799 291 E HN 0.486 nan 8.360 nan 0.000 0.518 292 Y N -0.075 120.203 120.300 -0.036 0.000 2.201 292 Y HA 0.000 4.551 4.550 0.002 0.000 0.292 292 Y C 1.550 177.422 175.900 -0.046 0.000 1.119 292 Y CA 1.276 59.356 58.100 -0.034 0.000 1.127 292 Y CB -0.160 38.287 38.460 -0.022 0.000 1.019 292 Y HN -0.012 nan 8.280 nan 0.000 0.514 293 L N 1.018 122.254 121.223 0.022 0.000 2.043 293 L HA -0.280 4.061 4.340 0.002 0.000 0.212 293 L C 2.589 179.347 176.870 -0.187 0.000 1.075 293 L CA 2.203 56.975 54.840 -0.114 0.000 0.752 293 L CB -0.783 41.241 42.059 -0.059 0.000 0.891 293 L HN 0.186 nan 8.230 nan 0.000 0.432 294 K N 0.867 121.190 120.400 -0.129 0.000 2.032 294 K HA -0.276 4.045 4.320 0.002 0.000 0.209 294 K C 2.293 178.799 176.600 -0.156 0.000 1.048 294 K CA 1.837 58.051 56.287 -0.121 0.000 0.927 294 K CB -0.109 32.344 32.500 -0.079 0.000 0.712 294 K HN 0.135 nan 8.250 nan 0.000 0.441 295 K N -0.099 120.189 120.400 -0.187 0.000 2.074 295 K HA -0.166 4.155 4.320 0.002 0.000 0.209 295 K C 2.113 178.558 176.600 -0.258 0.000 1.048 295 K CA 1.734 57.899 56.287 -0.204 0.000 0.926 295 K CB -0.020 32.355 32.500 -0.207 0.000 0.713 295 K HN 0.161 nan 8.250 nan 0.000 0.444 296 M N 0.701 120.072 119.600 -0.381 0.000 2.213 296 M HA -0.141 4.340 4.480 0.002 0.000 0.263 296 M C 1.946 178.100 176.300 -0.243 0.000 1.062 296 M CA 1.501 56.591 55.300 -0.350 0.000 1.105 296 M CB -0.726 31.618 32.600 -0.426 0.000 1.385 296 M HN 0.290 nan 8.290 nan 0.000 0.417 297 E N 0.458 120.536 120.200 -0.203 0.000 2.028 297 E HA -0.193 4.158 4.350 0.002 0.000 0.190 297 E C 1.619 178.135 176.600 -0.139 0.000 0.984 297 E CA 1.107 57.412 56.400 -0.158 0.000 0.800 297 E CB 0.153 29.776 29.700 -0.128 0.000 0.758 297 E HN 0.302 nan 8.360 nan 0.000 0.448 298 E N 0.029 120.152 120.200 -0.128 0.000 2.401 298 E HA -0.074 4.277 4.350 0.002 0.000 0.199 298 E C 1.408 177.941 176.600 -0.111 0.000 1.023 298 E CA 0.451 56.788 56.400 -0.105 0.000 0.859 298 E CB 0.121 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 -1.424 119.715 121.223 -0.139 0.000 2.567 299 L HA 0.166 4.507 4.340 0.002 0.000 0.225 299 L C 1.046 177.819 176.870 -0.161 0.000 1.119 299 L CA 0.593 55.350 54.840 -0.138 0.000 0.871 299 L CB -0.091 41.881 42.059 -0.146 0.000 1.036 299 L HN 0.341 nan 8.230 nan 0.000 0.459 300 G N 1.637 110.331 108.800 -0.176 0.000 2.176 300 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 300 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 300 G C 0.112 174.805 174.900 -0.345 0.000 1.024 300 G CA 0.028 45.007 45.100 -0.202 0.000 0.755 300 G HN 0.340 nan 8.290 nan 0.000 0.507 301 I N 0.890 121.237 120.570 -0.371 0.000 2.354 301 I HA 0.318 4.490 4.170 0.002 0.000 0.292 301 I C -2.125 173.748 176.117 -0.408 0.000 0.989 301 I CA -2.533 58.440 61.300 -0.546 0.000 1.188 301 I CB 1.931 39.722 38.000 -0.349 0.000 1.342 301 I HN -0.144 nan 8.210 nan 0.000 0.457 302 P HA 0.256 nan 4.420 nan 0.000 0.282 302 P C -0.815 176.418 177.300 -0.111 0.000 1.274 302 P CA -0.180 62.790 63.100 -0.217 0.000 0.770 302 P CB 0.535 32.141 31.700 -0.157 0.000 0.867 303 I N 3.628 124.159 120.570 -0.065 0.000 2.354 303 I HA 0.267 4.438 4.170 0.002 0.000 0.286 303 I C 0.730 176.885 176.117 0.064 0.000 1.007 303 I CA -1.022 60.286 61.300 0.013 0.000 1.167 303 I CB 1.005 39.017 38.000 0.019 0.000 1.320 303 I HN 0.308 nan 8.210 nan 0.000 0.458 304 K N 5.738 126.193 120.400 0.091 0.000 2.237 304 K HA 0.364 4.685 4.320 0.002 0.000 0.270 304 K C -1.382 175.347 176.600 0.215 0.000 1.015 304 K CA -0.004 56.351 56.287 0.113 0.000 0.949 304 K CB 1.046 33.588 32.500 0.070 0.000 0.976 304 K HN 0.318 nan 8.250 nan 0.000 0.472 305 F N 0.000 119.953 119.950 0.005 0.000 2.286 305 F HA 0.000 4.528 4.527 0.002 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