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 1mo0_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKFFVGGNWK MNGDYASVDG IVTFLNASAD NSSVDVVVAP PAPYLAYAKS DATA SEQUENCE KLKAGVLVAA QNCYKVPKGA FTGEISPAMI KDLGLEWVIL GHSERRHVFG DATA SEQUENCE ESDALIAEKT VHALEAGIKV VFCIGEKLEE REAGHTKDVN FRQLQAIVDK DATA SEQUENCE GVSWENIVIA YEPVWAIGTG KTASGEQAQE VHEWIRAFLK EKVSPAVADA DATA SEQUENCE TRIIYGGSVT ADNAAELGKK PDIDGFLVGG ASLKPDFVKI INARS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.379 176.300 0.132 0.000 0.893 3 R CA 0.000 56.159 56.100 0.099 0.000 0.921 3 R CB 0.000 30.358 30.300 0.097 0.000 0.687 4 K N 2.989 123.475 120.400 0.143 0.000 2.350 4 K HA 0.159 4.480 4.320 0.003 0.000 0.279 4 K C -0.390 176.359 176.600 0.248 0.000 1.027 4 K CA -0.241 56.152 56.287 0.177 0.000 0.969 4 K CB 0.475 33.070 32.500 0.159 0.000 0.954 4 K HN 0.340 nan 8.250 nan 0.000 0.474 5 F N 4.405 124.395 119.950 0.067 0.000 2.602 5 F HA 0.097 4.624 4.527 0.001 0.000 0.367 5 F C -0.439 175.432 175.800 0.118 0.000 1.126 5 F CA 0.314 58.349 58.000 0.059 0.000 1.321 5 F CB 0.186 39.193 39.000 0.011 0.000 1.094 5 F HN 0.433 nan 8.300 nan 0.000 0.594 6 F N 5.830 125.517 119.950 -0.438 0.000 2.536 6 F HA 0.612 5.143 4.527 0.005 0.000 0.322 6 F C -1.704 173.832 175.800 -0.439 0.000 1.144 6 F CA -0.754 57.055 58.000 -0.318 0.000 0.924 6 F CB 1.186 40.055 39.000 -0.218 0.000 1.181 6 F HN 0.094 nan 8.300 nan 0.000 0.438 7 V N 5.561 125.129 119.914 -0.577 0.000 2.443 7 V HA 0.698 4.820 4.120 0.003 0.000 0.293 7 V C 0.063 175.963 176.094 -0.323 0.000 1.021 7 V CA -0.592 61.539 62.300 -0.281 0.000 0.848 7 V CB 1.373 33.109 31.823 -0.145 0.000 0.998 7 V HN 0.954 nan 8.190 nan 0.000 0.424 8 G N 2.519 111.298 108.800 -0.034 0.000 2.416 8 G HA2 0.648 4.609 3.960 0.003 0.000 0.329 8 G HA3 0.648 4.609 3.960 0.003 0.000 0.329 8 G C -0.213 174.806 174.900 0.199 0.000 1.173 8 G CA -0.594 44.511 45.100 0.008 0.000 0.929 8 G HN 0.984 nan 8.290 nan 0.000 0.475 9 G N 0.503 109.350 108.800 0.077 0.000 2.533 9 G HA2 0.392 4.354 3.960 0.003 0.000 0.310 9 G HA3 0.392 4.354 3.960 0.003 0.000 0.310 9 G C -0.686 174.129 174.900 -0.141 0.000 1.266 9 G CA -0.605 44.426 45.100 -0.115 0.000 0.967 9 G HN 0.546 nan 8.290 nan 0.000 0.493 10 N N 2.435 121.114 118.700 -0.036 0.000 2.462 10 N HA 0.154 4.895 4.740 0.003 0.000 0.242 10 N C 0.604 176.169 175.510 0.092 0.000 1.010 10 N CA -1.112 51.904 53.050 -0.056 0.000 0.939 10 N CB 0.548 39.014 38.487 -0.034 0.000 1.127 10 N HN 0.488 nan 8.380 nan 0.000 0.509 11 W N 3.713 124.935 121.300 -0.130 0.000 2.699 11 W HA 0.138 4.806 4.660 0.014 0.000 0.249 11 W C 1.060 177.517 176.519 -0.104 0.000 1.280 11 W CA -0.308 56.961 57.345 -0.125 0.000 1.345 11 W CB -0.766 28.619 29.460 -0.124 0.000 1.128 11 W HN 0.549 nan 8.180 nan 0.000 0.642 12 K N -1.236 119.215 120.400 0.084 0.000 1.987 12 K HA -0.340 3.982 4.320 0.003 0.000 0.206 12 K C 0.476 177.101 176.600 0.043 0.000 1.587 12 K CA 1.453 57.741 56.287 0.003 0.000 0.589 12 K CB -1.519 30.971 32.500 -0.017 0.000 0.682 12 K HN 0.013 nan 8.250 nan 0.000 0.876 13 M N 2.556 122.173 119.600 0.030 0.000 3.690 13 M HA 0.106 4.588 4.480 0.003 0.000 0.209 13 M C -1.252 175.064 176.300 0.026 0.000 1.403 13 M CA 0.235 55.557 55.300 0.037 0.000 1.621 13 M CB -0.713 31.909 32.600 0.037 0.000 1.056 13 M HN 0.336 nan 8.290 nan 0.000 0.593 14 N N 0.703 119.421 118.700 0.030 0.000 2.249 14 N HA 0.864 5.606 4.740 0.003 0.000 0.296 14 N C -1.065 174.389 175.510 -0.093 0.000 1.051 14 N CA -0.396 52.634 53.050 -0.033 0.000 0.815 14 N CB 2.270 40.724 38.487 -0.054 0.000 1.487 14 N HN 0.478 nan 8.380 nan 0.000 0.475 15 G N 1.112 109.799 108.800 -0.189 0.000 2.535 15 G HA2 0.289 4.251 3.960 0.003 0.000 0.662 15 G HA3 0.289 4.251 3.960 0.003 0.000 0.662 15 G C -2.100 172.475 174.900 -0.541 0.000 1.417 15 G CA -0.992 43.883 45.100 -0.375 0.000 0.866 15 G HN 0.777 nan 8.290 nan 0.000 0.647 16 D N -0.520 119.530 120.400 -0.584 0.000 2.596 16 D HA 0.553 5.195 4.640 0.003 0.000 0.262 16 D C 0.710 176.718 176.300 -0.487 0.000 1.210 16 D CA -0.980 52.708 54.000 -0.521 0.000 0.873 16 D CB 0.460 41.153 40.800 -0.179 0.000 1.408 16 D HN 0.260 nan 8.370 nan 0.000 0.441 17 Y N 0.195 120.375 120.300 -0.200 0.000 2.139 17 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 17 Y C 2.659 178.496 175.900 -0.104 0.000 1.179 17 Y CA 2.132 60.112 58.100 -0.200 0.000 1.161 17 Y CB -0.912 37.435 38.460 -0.189 0.000 0.970 17 Y HN 0.625 nan 8.280 nan 0.000 0.511 18 A N -0.297 122.561 122.820 0.063 0.000 1.873 18 A HA -0.204 4.118 4.320 0.003 0.000 0.215 18 A C 2.478 180.039 177.584 -0.039 0.000 1.186 18 A CA 2.261 54.313 52.037 0.024 0.000 0.616 18 A CB -1.173 17.833 19.000 0.011 0.000 0.823 18 A HN 0.498 nan 8.150 nan 0.000 0.442 19 S N -0.531 115.100 115.700 -0.114 0.000 2.406 19 S HA -0.079 4.392 4.470 0.003 0.000 0.228 19 S C 1.725 176.175 174.600 -0.249 0.000 1.020 19 S CA 1.270 59.366 58.200 -0.174 0.000 0.965 19 S CB -0.778 62.294 63.200 -0.214 0.000 0.798 19 S HN 0.223 nan 8.310 nan 0.000 0.488 20 V N 2.776 122.540 119.914 -0.250 0.000 2.427 20 V HA -0.144 3.977 4.120 0.003 0.000 0.248 20 V C 2.415 178.466 176.094 -0.072 0.000 1.051 20 V CA 2.105 64.268 62.300 -0.229 0.000 1.048 20 V CB -0.855 30.943 31.823 -0.042 0.000 0.666 20 V HN 0.418 nan 8.190 nan 0.000 0.456 21 D N 0.747 121.175 120.400 0.047 0.000 2.144 21 D HA -0.111 4.530 4.640 0.003 0.000 0.199 21 D C 2.219 178.497 176.300 -0.037 0.000 0.984 21 D CA 1.609 55.650 54.000 0.067 0.000 0.834 21 D CB -0.546 40.323 40.800 0.115 0.000 0.955 21 D HN 0.467 nan 8.370 nan 0.000 0.465 22 G N 0.651 109.411 108.800 -0.066 0.000 2.418 22 G HA2 -0.193 3.769 3.960 0.003 0.000 0.217 22 G HA3 -0.193 3.769 3.960 0.003 0.000 0.217 22 G C 1.801 176.614 174.900 -0.145 0.000 1.158 22 G CA 0.287 45.357 45.100 -0.050 0.000 0.771 22 G HN 0.269 nan 8.290 nan 0.000 0.545 23 I N 0.339 120.702 120.570 -0.346 0.000 2.252 23 I HA -0.124 4.048 4.170 0.003 0.000 0.245 23 I C 2.751 178.350 176.117 -0.864 0.000 1.102 23 I CA 0.390 61.197 61.300 -0.822 0.000 1.385 23 I CB -0.243 37.264 38.000 -0.822 0.000 1.064 23 I HN 0.007 nan 8.210 nan 0.000 0.414 24 V N 0.658 120.348 119.914 -0.374 0.000 2.392 24 V HA -0.298 3.824 4.120 0.003 0.000 0.249 24 V C 2.505 178.478 176.094 -0.202 0.000 1.059 24 V CA 2.427 64.605 62.300 -0.202 0.000 1.051 24 V CB -1.050 30.733 31.823 -0.066 0.000 0.658 24 V HN 0.479 nan 8.190 nan 0.000 0.455 25 T N 1.519 115.973 114.554 -0.167 0.000 2.652 25 T HA -0.201 4.151 4.350 0.003 0.000 0.267 25 T C 1.648 176.353 174.700 0.008 0.000 1.039 25 T CA 2.283 64.351 62.100 -0.053 0.000 1.153 25 T CB -0.429 68.444 68.868 0.008 0.000 0.863 25 T HN 0.699 nan 8.240 nan 0.000 0.428 26 F N 1.139 121.107 119.950 0.031 0.000 2.325 26 F HA 0.221 4.745 4.527 -0.005 0.000 0.299 26 F C 1.843 177.683 175.800 0.067 0.000 1.090 26 F CA 0.442 58.467 58.000 0.042 0.000 1.392 26 F CB -1.162 37.862 39.000 0.040 0.000 1.053 26 F HN 0.060 nan 8.300 nan 0.000 0.521 27 L N 0.537 121.706 121.223 -0.090 0.000 2.027 27 L HA -0.158 4.184 4.340 0.003 0.000 0.206 27 L C 2.250 179.161 176.870 0.068 0.000 1.074 27 L CA 1.304 56.184 54.840 0.068 0.000 0.745 27 L CB -0.784 41.245 42.059 -0.050 0.000 0.898 27 L HN 0.141 nan 8.230 nan 0.000 0.433 28 N N 0.275 118.982 118.700 0.012 0.000 2.244 28 N HA -0.123 4.618 4.740 0.003 0.000 0.183 28 N C 1.788 177.325 175.510 0.044 0.000 1.016 28 N CA 1.325 54.388 53.050 0.022 0.000 0.866 28 N CB -0.269 38.217 38.487 -0.001 0.000 0.980 28 N HN 0.287 nan 8.380 nan 0.000 0.430 29 A N 0.613 123.474 122.820 0.068 0.000 1.969 29 A HA -0.045 4.276 4.320 0.003 0.000 0.218 29 A C 1.300 178.927 177.584 0.072 0.000 1.169 29 A CA 0.854 52.934 52.037 0.072 0.000 0.635 29 A CB -0.675 18.382 19.000 0.096 0.000 0.810 29 A HN 0.400 nan 8.150 nan 0.000 0.445 30 S N -0.521 115.234 115.700 0.093 0.000 2.585 30 S HA 0.592 5.064 4.470 0.003 0.000 0.273 30 S C 0.167 174.798 174.600 0.051 0.000 1.339 30 S CA -0.323 57.923 58.200 0.076 0.000 1.028 30 S CB 1.008 64.267 63.200 0.098 0.000 0.906 30 S HN 1.039 nan 8.310 nan 0.000 0.528 31 A N 1.867 124.709 122.820 0.037 0.000 2.302 31 A HA 0.501 4.823 4.320 0.003 0.000 0.285 31 A C 0.012 177.612 177.584 0.026 0.000 1.105 31 A CA -0.801 51.253 52.037 0.028 0.000 0.816 31 A CB 0.042 19.055 19.000 0.022 0.000 1.067 31 A HN 0.882 nan 8.150 nan 0.000 0.489 32 D N 1.177 121.591 120.400 0.023 0.000 2.372 32 D HA 0.093 4.734 4.640 0.003 0.000 0.243 32 D C -0.379 175.932 176.300 0.019 0.000 1.121 32 D CA 0.410 54.422 54.000 0.021 0.000 0.898 32 D CB 0.654 41.467 40.800 0.021 0.000 1.202 32 D HN 0.491 nan 8.370 nan 0.000 0.428 33 N N 0.509 119.220 118.700 0.019 0.000 2.476 33 N HA 0.032 4.774 4.740 0.003 0.000 0.257 33 N C 0.343 175.871 175.510 0.029 0.000 0.970 33 N CA -0.293 52.770 53.050 0.021 0.000 0.938 33 N CB 1.069 39.569 38.487 0.022 0.000 1.144 33 N HN 0.021 nan 8.380 nan 0.000 0.500 34 S N 1.388 117.105 115.700 0.028 0.000 2.420 34 S HA -0.158 4.313 4.470 0.003 0.000 0.237 34 S C 1.490 176.118 174.600 0.047 0.000 1.023 34 S CA 1.621 59.842 58.200 0.034 0.000 0.991 34 S CB -0.085 63.132 63.200 0.028 0.000 0.792 34 S HN 0.782 nan 8.310 nan 0.000 0.488 35 S N -0.013 115.715 115.700 0.046 0.000 2.634 35 S HA 0.355 4.826 4.470 0.003 0.000 0.221 35 S C 0.078 174.747 174.600 0.115 0.000 0.952 35 S CA -0.496 57.743 58.200 0.065 0.000 0.930 35 S CB 0.058 63.278 63.200 0.034 0.000 0.780 35 S HN 0.100 nan 8.310 nan 0.000 0.498 36 V N 1.766 121.742 119.914 0.103 0.000 2.668 36 V HA 0.404 4.526 4.120 0.003 0.000 0.304 36 V C -1.400 174.715 176.094 0.034 0.000 1.071 36 V CA -0.943 61.433 62.300 0.127 0.000 0.894 36 V CB 1.964 33.880 31.823 0.155 0.000 1.008 36 V HN 0.217 nan 8.190 nan 0.000 0.425 37 D N 3.017 123.409 120.400 -0.014 0.000 2.225 37 D HA 0.510 5.152 4.640 0.003 0.000 0.248 37 D C -0.485 175.594 176.300 -0.369 0.000 1.096 37 D CA 0.055 53.982 54.000 -0.122 0.000 0.863 37 D CB 2.262 43.044 40.800 -0.031 0.000 1.156 37 D HN 0.264 nan 8.370 nan 0.000 0.450 38 V N 2.814 122.547 119.914 -0.301 0.000 2.448 38 V HA 0.441 4.563 4.120 0.003 0.000 0.295 38 V C 0.076 175.959 176.094 -0.352 0.000 1.025 38 V CA -0.726 61.384 62.300 -0.317 0.000 0.859 38 V CB 2.028 33.782 31.823 -0.114 0.000 0.988 38 V HN 0.244 nan 8.190 nan 0.000 0.431 39 V N 5.212 124.852 119.914 -0.457 0.000 2.709 39 V HA 0.688 4.809 4.120 0.003 0.000 0.308 39 V C -0.463 175.484 176.094 -0.245 0.000 1.062 39 V CA -0.687 61.367 62.300 -0.410 0.000 0.901 39 V CB 2.307 33.723 31.823 -0.679 0.000 1.003 39 V HN 0.771 nan 8.190 nan 0.000 0.425 40 V N 1.233 120.990 119.914 -0.261 0.000 2.823 40 V HA 1.017 5.139 4.120 0.003 0.000 0.312 40 V C -0.088 175.651 176.094 -0.591 0.000 1.072 40 V CA -0.841 61.205 62.300 -0.422 0.000 0.937 40 V CB 1.896 33.464 31.823 -0.426 0.000 1.013 40 V HN 1.176 nan 8.190 nan 0.000 0.430 41 A N 4.883 127.257 122.820 -0.744 0.000 2.399 41 A HA 0.900 5.222 4.320 0.003 0.000 0.327 41 A C -2.772 174.390 177.584 -0.703 0.000 1.367 41 A CA -1.725 49.981 52.037 -0.552 0.000 0.842 41 A CB 0.572 19.405 19.000 -0.279 0.000 1.142 41 A HN 0.738 nan 8.150 nan 0.000 0.495 42 P HA 0.400 nan 4.420 nan 0.000 0.276 42 P C -2.719 174.574 177.300 -0.013 0.000 1.252 42 P CA -1.502 61.403 63.100 -0.324 0.000 0.802 42 P CB 0.189 31.760 31.700 -0.215 0.000 1.035 43 P HA 0.020 nan 4.420 nan 0.000 0.272 43 P C 0.562 177.936 177.300 0.123 0.000 1.223 43 P CA 0.216 63.400 63.100 0.141 0.000 0.784 43 P CB 0.248 32.084 31.700 0.226 0.000 0.923 44 A N 5.182 128.024 122.820 0.036 0.000 1.940 44 A HA -0.184 4.138 4.320 0.003 0.000 0.221 44 A C -0.457 177.107 177.584 -0.034 0.000 1.190 44 A CA 2.163 54.200 52.037 -0.001 0.000 0.647 44 A CB -2.598 16.386 19.000 -0.026 0.000 0.821 44 A HN 0.534 nan 8.150 nan 0.000 0.457 45 P HA -0.080 nan 4.420 nan 0.000 0.228 45 P C 0.094 177.093 177.300 -0.502 0.000 1.151 45 P CA 0.958 63.854 63.100 -0.341 0.000 0.770 45 P CB -0.111 31.283 31.700 -0.510 0.000 0.786 46 Y N -2.510 117.789 120.300 -0.001 0.000 2.531 46 Y HA 0.236 4.790 4.550 0.007 0.000 0.249 46 Y C 1.837 177.813 175.900 0.127 0.000 1.168 46 Y CA -0.318 57.824 58.100 0.069 0.000 1.226 46 Y CB -0.478 38.024 38.460 0.069 0.000 1.177 46 Y HN -0.183 nan 8.280 nan 0.000 0.527 47 L N -0.100 121.212 121.223 0.148 0.000 1.989 47 L HA -0.276 4.065 4.340 0.003 0.000 0.211 47 L C 2.644 179.580 176.870 0.109 0.000 1.071 47 L CA 1.678 56.571 54.840 0.089 0.000 0.749 47 L CB -0.686 41.394 42.059 0.036 0.000 0.890 47 L HN 0.348 nan 8.230 nan 0.000 0.431 48 A N -1.016 121.873 122.820 0.114 0.000 1.902 48 A HA -0.288 4.034 4.320 0.003 0.000 0.217 48 A C 2.200 179.885 177.584 0.169 0.000 1.181 48 A CA 1.615 53.720 52.037 0.114 0.000 0.623 48 A CB -0.979 18.080 19.000 0.098 0.000 0.818 48 A HN 0.493 nan 8.150 nan 0.000 0.443 49 Y N 0.485 120.866 120.300 0.134 0.000 2.128 49 Y HA -0.159 4.391 4.550 -0.001 0.000 0.284 49 Y C 2.686 178.687 175.900 0.168 0.000 1.154 49 Y CA 1.693 59.909 58.100 0.193 0.000 1.149 49 Y CB -0.346 38.324 38.460 0.349 0.000 0.976 49 Y HN 0.327 nan 8.280 nan 0.000 0.505 50 A N 0.149 123.112 122.820 0.238 0.000 1.902 50 A HA -0.233 4.089 4.320 0.003 0.000 0.217 50 A C 2.108 179.698 177.584 0.009 0.000 1.181 50 A CA 2.007 54.117 52.037 0.123 0.000 0.623 50 A CB -0.724 18.370 19.000 0.157 0.000 0.818 50 A HN 0.435 nan 8.150 nan 0.000 0.443 51 K N 1.077 121.489 120.400 0.020 0.000 2.063 51 K HA -0.138 4.184 4.320 0.003 0.000 0.208 51 K C 2.181 178.768 176.600 -0.023 0.000 1.048 51 K CA 2.262 58.550 56.287 0.002 0.000 0.928 51 K CB -0.512 32.000 32.500 0.020 0.000 0.713 51 K HN 0.562 nan 8.250 nan 0.000 0.442 52 S N -0.507 115.165 115.700 -0.047 0.000 2.428 52 S HA -0.002 4.470 4.470 0.003 0.000 0.230 52 S C 1.605 176.134 174.600 -0.119 0.000 1.014 52 S CA 0.462 58.618 58.200 -0.072 0.000 0.957 52 S CB -0.121 63.037 63.200 -0.070 0.000 0.784 52 S HN 0.142 nan 8.310 nan 0.000 0.499 53 K N 0.827 121.115 120.400 -0.187 0.000 2.284 53 K HA 0.376 4.698 4.320 0.003 0.000 0.198 53 K C 0.632 177.178 176.600 -0.090 0.000 1.048 53 K CA 0.028 56.203 56.287 -0.186 0.000 0.987 53 K CB -0.408 31.896 32.500 -0.327 0.000 0.800 53 K HN 0.416 nan 8.250 nan 0.000 0.486 54 L N 3.029 124.219 121.223 -0.055 0.000 2.417 54 L HA 0.080 4.422 4.340 0.003 0.000 0.268 54 L C 0.719 177.581 176.870 -0.014 0.000 1.158 54 L CA -0.437 54.391 54.840 -0.021 0.000 0.819 54 L CB 0.512 42.572 42.059 0.001 0.000 1.112 54 L HN 0.107 nan 8.230 nan 0.000 0.458 55 K N 1.684 122.082 120.400 -0.004 0.000 2.380 55 K HA 0.175 4.497 4.320 0.003 0.000 0.267 55 K C 0.867 177.471 176.600 0.008 0.000 0.990 55 K CA 0.107 56.396 56.287 0.003 0.000 0.946 55 K CB 0.548 33.055 32.500 0.011 0.000 0.937 55 K HN 0.629 nan 8.250 nan 0.000 0.491 56 A N 2.754 125.580 122.820 0.011 0.000 2.076 56 A HA -0.114 4.208 4.320 0.003 0.000 0.220 56 A C 2.157 179.754 177.584 0.021 0.000 1.160 56 A CA 1.757 53.804 52.037 0.017 0.000 0.653 56 A CB -1.165 17.846 19.000 0.019 0.000 0.801 56 A HN 0.980 nan 8.150 nan 0.000 0.455 57 G N -1.192 107.619 108.800 0.019 0.000 2.509 57 G HA2 0.213 4.174 3.960 0.003 0.000 0.218 57 G HA3 0.213 4.174 3.960 0.003 0.000 0.218 57 G C 0.389 175.294 174.900 0.008 0.000 1.124 57 G CA 0.935 46.046 45.100 0.018 0.000 0.776 57 G HN 0.320 nan 8.290 nan 0.000 0.547 58 V N 1.348 121.267 119.914 0.008 0.000 2.384 58 V HA 0.432 4.553 4.120 0.003 0.000 0.287 58 V C -0.449 175.636 176.094 -0.015 0.000 1.020 58 V CA -0.913 61.383 62.300 -0.007 0.000 0.850 58 V CB 1.601 33.436 31.823 0.020 0.000 0.987 58 V HN -0.004 nan 8.190 nan 0.000 0.436 59 L N 5.282 126.481 121.223 -0.040 0.000 2.357 59 L HA 0.540 4.881 4.340 0.003 0.000 0.273 59 L C 0.059 176.895 176.870 -0.057 0.000 1.080 59 L CA 0.096 54.934 54.840 -0.003 0.000 0.803 59 L CB 1.747 43.852 42.059 0.075 0.000 1.174 59 L HN 0.386 nan 8.230 nan 0.000 0.443 60 V N 2.036 121.943 119.914 -0.013 0.000 2.472 60 V HA 0.847 4.969 4.120 0.003 0.000 0.290 60 V C 0.099 176.196 176.094 0.004 0.000 1.037 60 V CA -0.597 61.661 62.300 -0.070 0.000 0.908 60 V CB 1.365 33.150 31.823 -0.063 0.000 0.985 60 V HN 0.892 nan 8.190 nan 0.000 0.454 61 A N 3.405 126.191 122.820 -0.057 0.000 2.413 61 A HA 0.958 5.280 4.320 0.003 0.000 0.307 61 A C -0.135 177.434 177.584 -0.024 0.000 1.087 61 A CA -0.374 51.689 52.037 0.044 0.000 0.750 61 A CB 1.632 20.676 19.000 0.074 0.000 1.296 61 A HN 1.243 nan 8.150 nan 0.000 0.423 62 A N 0.057 122.892 122.820 0.025 0.000 2.302 62 A HA 0.522 4.844 4.320 0.003 0.000 0.285 62 A C 0.525 178.103 177.584 -0.011 0.000 1.105 62 A CA -0.331 51.703 52.037 -0.004 0.000 0.816 62 A CB 0.322 19.332 19.000 0.017 0.000 1.067 62 A HN 0.874 nan 8.150 nan 0.000 0.489 63 Q N -0.251 119.526 119.800 -0.038 0.000 2.432 63 Q HA 0.050 4.392 4.340 0.003 0.000 0.205 63 Q C -0.141 175.841 176.000 -0.031 0.000 0.945 63 Q CA 0.579 56.351 55.803 -0.052 0.000 0.924 63 Q CB 0.145 28.833 28.738 -0.083 0.000 1.016 63 Q HN 0.732 nan 8.270 nan 0.000 0.503 64 N N -1.185 117.507 118.700 -0.013 0.000 3.533 64 N HA 0.227 4.968 4.740 0.003 0.000 0.229 64 N C -1.979 173.540 175.510 0.016 0.000 1.418 64 N CA -0.457 52.592 53.050 -0.001 0.000 0.880 64 N CB 1.047 39.515 38.487 -0.031 0.000 1.415 64 N HN 0.118 nan 8.380 nan 0.000 0.491 65 C N -1.246 118.077 119.300 0.039 0.000 3.295 65 C HA 0.659 5.121 4.460 0.003 0.000 0.341 65 C C -0.924 174.142 174.990 0.126 0.000 1.418 65 C CA -1.002 58.058 59.018 0.071 0.000 1.240 65 C CB 0.226 28.008 27.740 0.069 0.000 1.562 65 C HN 0.767 nan 8.230 nan 0.000 0.457 66 Y N 1.353 121.627 120.300 -0.044 0.000 2.645 66 Y HA 0.572 5.123 4.550 0.003 0.000 0.341 66 Y C 1.542 177.378 175.900 -0.106 0.000 1.234 66 Y CA -0.448 57.580 58.100 -0.120 0.000 1.352 66 Y CB 1.137 39.469 38.460 -0.214 0.000 1.556 66 Y HN 0.828 nan 8.280 nan 0.000 0.607 67 K N 0.650 120.490 120.400 -0.933 0.000 2.399 67 K HA 0.325 4.647 4.320 0.003 0.000 0.204 67 K C -1.233 174.722 176.600 -1.075 0.000 1.023 67 K CA 0.066 55.873 56.287 -0.799 0.000 1.127 67 K CB 0.137 32.166 32.500 -0.786 0.000 0.856 67 K HN 0.262 nan 8.250 nan 0.000 0.514 68 V N -3.212 116.224 119.914 -0.797 0.000 3.078 68 V HA 0.416 4.537 4.120 0.003 0.000 0.311 68 V C -2.303 173.708 176.094 -0.137 0.000 1.138 68 V CA -2.015 59.923 62.300 -0.603 0.000 1.007 68 V CB 1.985 33.683 31.823 -0.208 0.000 1.045 68 V HN -0.168 nan 8.190 nan 0.000 0.432 69 P HA 0.024 nan 4.420 nan 0.000 0.220 69 P C -0.060 177.320 177.300 0.134 0.000 1.152 69 P CA 1.215 64.422 63.100 0.178 0.000 0.812 69 P CB 0.175 31.972 31.700 0.162 0.000 0.792 70 K N -1.934 118.545 120.400 0.132 0.000 2.578 70 K HA 0.671 4.993 4.320 0.003 0.000 0.269 70 K C -0.766 175.946 176.600 0.187 0.000 0.941 70 K CA -0.860 55.513 56.287 0.142 0.000 0.847 70 K CB 1.765 34.319 32.500 0.089 0.000 1.397 70 K HN 0.062 nan 8.250 nan 0.000 0.422 71 G N 0.027 108.944 108.800 0.195 0.000 2.315 71 G HA2 0.433 4.395 3.960 0.003 0.000 0.294 71 G HA3 0.433 4.395 3.960 0.003 0.000 0.294 71 G C -1.599 173.255 174.900 -0.077 0.000 1.300 71 G CA -0.472 44.704 45.100 0.127 0.000 0.843 71 G HN 0.742 nan 8.290 nan 0.000 0.527 72 A N -0.009 122.539 122.820 -0.454 0.000 3.037 72 A HA 0.639 4.960 4.320 0.003 0.000 0.272 72 A C -0.779 176.226 177.584 -0.965 0.000 1.723 72 A CA 0.005 51.707 52.037 -0.557 0.000 1.413 72 A CB -1.219 17.509 19.000 -0.454 0.000 1.112 72 A HN 0.782 nan 8.150 nan 0.000 0.606 73 F N 0.546 120.437 119.950 -0.099 0.000 2.660 73 F HA 0.202 4.731 4.527 0.003 0.000 0.352 73 F C 0.670 176.367 175.800 -0.173 0.000 1.257 73 F CA -0.599 57.282 58.000 -0.198 0.000 1.200 73 F CB 0.687 39.466 39.000 -0.368 0.000 1.473 73 F HN 0.166 nan 8.300 nan 0.000 0.561 74 T N 1.164 115.687 114.554 -0.052 0.000 2.905 74 T HA 0.322 4.674 4.350 0.003 0.000 0.299 74 T C 1.211 175.883 174.700 -0.047 0.000 1.024 74 T CA 1.683 63.755 62.100 -0.047 0.000 1.151 74 T CB 0.449 69.284 68.868 -0.056 0.000 0.987 74 T HN 1.012 nan 8.240 nan 0.000 0.535 75 G N 2.700 111.472 108.800 -0.046 0.000 2.195 75 G HA2 -0.187 3.775 3.960 0.003 0.000 0.246 75 G HA3 -0.187 3.775 3.960 0.003 0.000 0.246 75 G C -0.001 174.857 174.900 -0.071 0.000 0.984 75 G CA -0.250 44.813 45.100 -0.061 0.000 0.633 75 G HN 0.632 nan 8.290 nan 0.000 0.525 76 E N 0.331 120.494 120.200 -0.062 0.000 2.227 76 E HA 0.723 5.075 4.350 0.003 0.000 0.268 76 E C 0.718 177.317 176.600 -0.002 0.000 0.990 76 E CA -0.336 56.026 56.400 -0.063 0.000 0.856 76 E CB 1.913 31.520 29.700 -0.156 0.000 1.159 76 E HN 0.819 nan 8.360 nan 0.000 0.401 77 I N -2.355 118.228 120.570 0.022 0.000 2.892 77 I HA 0.637 4.808 4.170 0.003 0.000 0.306 77 I C -0.183 175.984 176.117 0.084 0.000 1.078 77 I CA -0.866 60.460 61.300 0.043 0.000 1.032 77 I CB 2.264 40.277 38.000 0.021 0.000 1.229 77 I HN 0.416 nan 8.210 nan 0.000 0.435 78 S N 1.740 117.494 115.700 0.089 0.000 2.677 78 S HA 0.654 5.126 4.470 0.003 0.000 0.304 78 S C -2.396 172.255 174.600 0.085 0.000 1.108 78 S CA -1.457 56.817 58.200 0.122 0.000 0.944 78 S CB 1.839 65.132 63.200 0.155 0.000 1.127 78 S HN 0.527 nan 8.310 nan 0.000 0.511 79 P HA 0.014 nan 4.420 nan 0.000 0.218 79 P C 1.502 178.796 177.300 -0.011 0.000 1.148 79 P CA 1.829 64.923 63.100 -0.010 0.000 0.822 79 P CB -0.187 31.434 31.700 -0.132 0.000 0.784 80 A N -0.958 121.877 122.820 0.025 0.000 1.902 80 A HA -0.204 4.118 4.320 0.003 0.000 0.217 80 A C 2.141 179.737 177.584 0.020 0.000 1.181 80 A CA 1.820 53.869 52.037 0.020 0.000 0.623 80 A CB -1.361 17.669 19.000 0.050 0.000 0.818 80 A HN 0.120 nan 8.150 nan 0.000 0.443 81 M N -0.792 118.828 119.600 0.033 0.000 2.132 81 M HA -0.034 4.448 4.480 0.003 0.000 0.263 81 M C 2.070 178.381 176.300 0.018 0.000 1.065 81 M CA 1.317 56.633 55.300 0.026 0.000 1.122 81 M CB -0.496 32.124 32.600 0.032 0.000 1.365 81 M HN 0.371 nan 8.290 nan 0.000 0.411 82 I N 0.413 120.993 120.570 0.017 0.000 2.208 82 I HA -0.326 3.846 4.170 0.003 0.000 0.245 82 I C 2.271 178.392 176.117 0.006 0.000 1.097 82 I CA 1.531 62.839 61.300 0.014 0.000 1.363 82 I CB -0.434 37.573 38.000 0.012 0.000 1.051 82 I HN 0.298 nan 8.210 nan 0.000 0.413 83 K N 0.248 120.645 120.400 -0.006 0.000 2.097 83 K HA -0.212 4.109 4.320 0.003 0.000 0.205 83 K C 1.744 178.342 176.600 -0.002 0.000 1.050 83 K CA 1.718 57.997 56.287 -0.013 0.000 0.938 83 K CB -0.270 32.212 32.500 -0.029 0.000 0.718 83 K HN 0.217 nan 8.250 nan 0.000 0.442 84 D N 1.158 121.560 120.400 0.004 0.000 2.178 84 D HA -0.125 4.517 4.640 0.003 0.000 0.201 84 D C 1.529 177.837 176.300 0.012 0.000 0.980 84 D CA 0.870 54.875 54.000 0.008 0.000 0.842 84 D CB 0.053 40.860 40.800 0.012 0.000 0.948 84 D HN 0.077 nan 8.370 nan 0.000 0.472 85 L N -0.998 120.234 121.223 0.015 0.000 2.552 85 L HA 0.196 4.538 4.340 0.003 0.000 0.227 85 L C 1.630 178.513 176.870 0.021 0.000 1.146 85 L CA 0.539 55.391 54.840 0.021 0.000 0.858 85 L CB -0.233 41.840 42.059 0.023 0.000 0.969 85 L HN 0.311 nan 8.230 nan 0.000 0.451 86 G N 0.297 109.107 108.800 0.016 0.000 2.132 86 G HA2 -0.236 3.726 3.960 0.003 0.000 0.228 86 G HA3 -0.236 3.726 3.960 0.003 0.000 0.228 86 G C 0.038 174.954 174.900 0.027 0.000 1.000 86 G CA -0.161 44.949 45.100 0.018 0.000 0.693 86 G HN 0.220 nan 8.290 nan 0.000 0.515 87 L N -0.555 120.685 121.223 0.029 0.000 2.358 87 L HA 0.729 5.070 4.340 0.003 0.000 0.268 87 L C 1.185 178.076 176.870 0.034 0.000 1.032 87 L CA -0.430 54.442 54.840 0.053 0.000 0.805 87 L CB 1.305 43.399 42.059 0.058 0.000 1.253 87 L HN 0.395 nan 8.230 nan 0.000 0.452 88 E N -1.082 119.156 120.200 0.063 0.000 2.846 88 E HA 0.174 4.526 4.350 0.003 0.000 0.211 88 E C -1.133 175.334 176.600 -0.222 0.000 0.975 88 E CA -0.468 55.881 56.400 -0.084 0.000 1.211 88 E CB 0.401 30.024 29.700 -0.129 0.000 1.052 88 E HN 0.473 nan 8.360 nan 0.000 0.487 89 W N 0.641 121.945 121.300 0.006 0.000 3.033 89 W HA 0.647 5.310 4.660 0.005 0.000 0.336 89 W C -1.066 175.456 176.519 0.004 0.000 1.173 89 W CA -0.941 56.417 57.345 0.021 0.000 1.185 89 W CB 2.325 31.818 29.460 0.055 0.000 1.425 89 W HN -0.095 nan 8.180 nan 0.000 0.536 90 V N 3.932 124.034 119.914 0.313 0.000 2.969 90 V HA 0.537 4.659 4.120 0.003 0.000 0.304 90 V C -1.238 174.968 176.094 0.187 0.000 1.192 90 V CA -0.982 61.424 62.300 0.175 0.000 0.962 90 V CB 1.885 33.761 31.823 0.088 0.000 1.045 90 V HN 0.462 nan 8.190 nan 0.000 0.428 91 I N 6.593 127.234 120.570 0.119 0.000 2.331 91 I HA 0.482 4.654 4.170 0.003 0.000 0.292 91 I C -0.625 175.533 176.117 0.068 0.000 0.998 91 I CA -0.352 61.011 61.300 0.104 0.000 1.267 91 I CB 1.326 39.370 38.000 0.073 0.000 1.386 91 I HN 0.378 nan 8.210 nan 0.000 0.476 92 L N 4.844 126.097 121.223 0.050 0.000 2.381 92 L HA 0.570 4.912 4.340 0.003 0.000 0.268 92 L C 0.810 177.588 176.870 -0.154 0.000 0.997 92 L CA -0.581 54.255 54.840 -0.006 0.000 0.818 92 L CB 1.945 44.033 42.059 0.048 0.000 1.310 92 L HN 0.859 nan 8.230 nan 0.000 0.416 93 G N 0.195 108.901 108.800 -0.158 0.000 2.143 93 G HA2 -0.263 3.698 3.960 0.003 0.000 0.248 93 G HA3 -0.263 3.698 3.960 0.003 0.000 0.248 93 G C 0.315 175.098 174.900 -0.195 0.000 0.991 93 G CA 0.096 45.032 45.100 -0.273 0.000 0.689 93 G HN 0.793 nan 8.290 nan 0.000 0.522 94 H N 0.853 119.838 119.070 -0.142 0.000 2.972 94 H HA 0.239 4.796 4.556 0.003 0.000 0.343 94 H C 1.800 177.084 175.328 -0.074 0.000 1.054 94 H CA 1.070 57.062 56.048 -0.093 0.000 1.412 94 H CB 1.024 30.761 29.762 -0.043 0.000 1.385 94 H HN 0.188 nan 8.280 nan 0.000 0.600 95 S N 3.098 118.530 115.700 -0.446 0.000 2.380 95 S HA -0.227 4.245 4.470 0.003 0.000 0.229 95 S C 1.712 176.390 174.600 0.130 0.000 1.043 95 S CA 2.065 60.201 58.200 -0.106 0.000 1.038 95 S CB -0.017 63.105 63.200 -0.129 0.000 0.872 95 S HN 0.771 nan 8.310 nan 0.000 0.456 96 E N -0.093 120.326 120.200 0.365 0.000 2.150 96 E HA -0.065 4.286 4.350 0.003 0.000 0.193 96 E C 2.495 179.279 176.600 0.307 0.000 0.985 96 E CA 0.849 57.438 56.400 0.315 0.000 0.814 96 E CB 0.022 29.928 29.700 0.343 0.000 0.752 96 E HN 0.272 nan 8.360 nan 0.000 0.466 97 R N 0.490 121.157 120.500 0.277 0.000 2.073 97 R HA 0.013 4.355 4.340 0.003 0.000 0.229 97 R C 2.155 178.511 176.300 0.093 0.000 1.120 97 R CA 1.105 57.349 56.100 0.239 0.000 0.967 97 R CB -0.466 29.900 30.300 0.111 0.000 0.862 97 R HN 0.185 nan 8.270 nan 0.000 0.436 98 R N -0.553 119.888 120.500 -0.098 0.000 2.073 98 R HA -0.054 4.288 4.340 0.003 0.000 0.229 98 R C 1.833 177.906 176.300 -0.378 0.000 1.120 98 R CA 1.510 57.417 56.100 -0.322 0.000 0.967 98 R CB -0.230 29.692 30.300 -0.629 0.000 0.862 98 R HN 0.476 nan 8.270 nan 0.000 0.436 99 H N -1.335 117.747 119.070 0.019 0.000 2.604 99 H HA 0.119 4.676 4.556 0.002 0.000 0.273 99 H C 1.763 177.045 175.328 -0.076 0.000 0.971 99 H CA 0.238 56.276 56.048 -0.017 0.000 1.249 99 H CB 0.642 30.393 29.762 -0.018 0.000 1.449 99 H HN -0.097 nan 8.280 nan 0.000 0.512 100 V N -0.406 119.472 119.914 -0.060 0.000 2.575 100 V HA -0.051 4.071 4.120 0.003 0.000 0.242 100 V C 0.670 176.419 176.094 -0.576 0.000 1.045 100 V CA 1.228 63.308 62.300 -0.366 0.000 1.065 100 V CB -0.066 31.409 31.823 -0.580 0.000 0.717 100 V HN 0.298 nan 8.190 nan 0.000 0.467 101 F N 0.595 120.558 119.950 0.022 0.000 2.639 101 F HA 0.506 5.034 4.527 0.002 0.000 0.302 101 F C 1.712 177.514 175.800 0.002 0.000 1.097 101 F CA 0.429 58.436 58.000 0.011 0.000 1.294 101 F CB -0.083 38.921 39.000 0.007 0.000 1.027 101 F HN 0.214 nan 8.300 nan 0.000 0.550 102 G N 1.244 110.090 108.800 0.077 0.000 2.321 102 G HA2 -0.321 3.641 3.960 0.003 0.000 0.287 102 G HA3 -0.321 3.641 3.960 0.003 0.000 0.287 102 G C -0.004 174.923 174.900 0.044 0.000 1.018 102 G CA -0.054 45.074 45.100 0.046 0.000 0.855 102 G HN 0.469 nan 8.290 nan 0.000 0.507 103 E N 0.871 121.093 120.200 0.037 0.000 2.324 103 E HA 0.359 4.710 4.350 0.003 0.000 0.271 103 E C 1.125 177.718 176.600 -0.012 0.000 1.028 103 E CA 0.359 56.773 56.400 0.024 0.000 0.890 103 E CB 0.681 30.394 29.700 0.023 0.000 1.004 103 E HN 0.558 nan 8.360 nan 0.000 0.431 104 S N 2.603 118.307 115.700 0.007 0.000 2.614 104 S HA 0.042 4.514 4.470 0.003 0.000 0.265 104 S C 0.604 175.207 174.600 0.006 0.000 1.303 104 S CA -0.726 57.478 58.200 0.006 0.000 1.000 104 S CB 1.061 64.273 63.200 0.020 0.000 0.935 104 S HN 0.374 nan 8.310 nan 0.000 0.551 105 D N 1.472 121.884 120.400 0.020 0.000 2.123 105 D HA -0.049 4.592 4.640 0.003 0.000 0.196 105 D C 2.208 178.543 176.300 0.059 0.000 0.992 105 D CA 1.872 55.900 54.000 0.047 0.000 0.833 105 D CB -0.893 39.949 40.800 0.069 0.000 0.954 105 D HN 0.703 nan 8.370 nan 0.000 0.455 106 A N 0.642 123.486 122.820 0.040 0.000 1.877 106 A HA -0.138 4.183 4.320 0.003 0.000 0.216 106 A C 2.145 179.734 177.584 0.009 0.000 1.186 106 A CA 1.143 53.196 52.037 0.027 0.000 0.620 106 A CB -0.753 18.258 19.000 0.018 0.000 0.822 106 A HN 0.262 nan 8.150 nan 0.000 0.443 107 L N 0.050 121.275 121.223 0.004 0.000 2.017 107 L HA -0.103 4.239 4.340 0.003 0.000 0.208 107 L C 2.199 179.060 176.870 -0.017 0.000 1.073 107 L CA 1.799 56.627 54.840 -0.019 0.000 0.745 107 L CB -0.493 41.568 42.059 0.004 0.000 0.894 107 L HN 0.430 nan 8.230 nan 0.000 0.432 108 I N -0.267 120.312 120.570 0.014 0.000 2.286 108 I HA -0.295 3.877 4.170 0.003 0.000 0.248 108 I C 2.568 178.751 176.117 0.111 0.000 1.115 108 I CA 1.174 62.497 61.300 0.038 0.000 1.392 108 I CB -0.632 37.368 38.000 -0.001 0.000 1.065 108 I HN 0.391 nan 8.210 nan 0.000 0.418 109 A N 0.503 123.389 122.820 0.110 0.000 1.930 109 A HA -0.201 4.120 4.320 0.003 0.000 0.217 109 A C 2.188 179.773 177.584 0.002 0.000 1.175 109 A CA 1.544 53.631 52.037 0.083 0.000 0.627 109 A CB -0.501 18.532 19.000 0.054 0.000 0.815 109 A HN 0.451 nan 8.150 nan 0.000 0.443 110 E N -0.023 120.161 120.200 -0.027 0.000 2.106 110 E HA -0.174 4.178 4.350 0.003 0.000 0.192 110 E C 2.009 178.562 176.600 -0.078 0.000 0.984 110 E CA 1.275 57.630 56.400 -0.075 0.000 0.806 110 E CB -0.154 29.472 29.700 -0.123 0.000 0.750 110 E HN 0.577 nan 8.360 nan 0.000 0.458 111 K N 0.283 120.640 120.400 -0.071 0.000 2.057 111 K HA -0.092 4.230 4.320 0.003 0.000 0.207 111 K C 2.309 178.915 176.600 0.010 0.000 1.049 111 K CA 1.583 57.843 56.287 -0.046 0.000 0.931 111 K CB -0.152 32.333 32.500 -0.026 0.000 0.714 111 K HN 0.045 nan 8.250 nan 0.000 0.440 112 T N 1.126 115.694 114.554 0.023 0.000 2.708 112 T HA -0.116 4.236 4.350 0.003 0.000 0.266 112 T C 2.043 176.695 174.700 -0.079 0.000 1.037 112 T CA 1.238 63.336 62.100 -0.002 0.000 1.146 112 T CB -0.238 68.644 68.868 0.023 0.000 0.865 112 T HN -0.061 nan 8.240 nan 0.000 0.435 113 V N 1.137 121.003 119.914 -0.079 0.000 2.255 113 V HA -0.242 3.879 4.120 0.003 0.000 0.247 113 V C 2.324 178.384 176.094 -0.058 0.000 1.051 113 V CA 2.257 64.502 62.300 -0.092 0.000 1.018 113 V CB -0.715 31.066 31.823 -0.071 0.000 0.641 113 V HN 0.568 nan 8.190 nan 0.000 0.445 114 H N 0.565 119.565 119.070 -0.117 0.000 2.353 114 H HA -0.104 4.454 4.556 0.003 0.000 0.300 114 H C 2.115 177.385 175.328 -0.097 0.000 1.090 114 H CA 1.951 57.933 56.048 -0.110 0.000 1.327 114 H CB -0.318 29.364 29.762 -0.133 0.000 1.383 114 H HN 0.355 nan 8.280 nan 0.000 0.508 115 A N 0.508 123.226 122.820 -0.170 0.000 1.902 115 A HA -0.087 4.235 4.320 0.003 0.000 0.217 115 A C 2.555 180.006 177.584 -0.222 0.000 1.181 115 A CA 1.535 53.446 52.037 -0.211 0.000 0.623 115 A CB -0.845 18.101 19.000 -0.089 0.000 0.818 115 A HN 0.475 nan 8.150 nan 0.000 0.443 116 L N -0.846 120.263 121.223 -0.189 0.000 2.093 116 L HA -0.173 4.169 4.340 0.003 0.000 0.208 116 L C 2.520 179.279 176.870 -0.185 0.000 1.085 116 L CA 1.444 56.169 54.840 -0.192 0.000 0.755 116 L CB -0.585 41.355 42.059 -0.198 0.000 0.904 116 L HN 0.455 nan 8.230 nan 0.000 0.435 117 E N 0.314 120.403 120.200 -0.186 0.000 2.153 117 E HA -0.188 4.164 4.350 0.003 0.000 0.194 117 E C 2.179 178.668 176.600 -0.185 0.000 0.988 117 E CA 1.043 57.347 56.400 -0.160 0.000 0.811 117 E CB -0.121 29.505 29.700 -0.124 0.000 0.746 117 E HN 0.488 nan 8.360 nan 0.000 0.466 118 A N 0.196 122.855 122.820 -0.269 0.000 2.168 118 A HA 0.127 4.449 4.320 0.003 0.000 0.215 118 A C 1.767 179.247 177.584 -0.174 0.000 1.152 118 A CA 1.008 52.898 52.037 -0.245 0.000 0.716 118 A CB -0.346 18.452 19.000 -0.337 0.000 0.794 118 A HN 0.357 nan 8.150 nan 0.000 0.465 119 G N -0.744 107.952 108.800 -0.173 0.000 2.131 119 G HA2 -0.211 3.751 3.960 0.003 0.000 0.223 119 G HA3 -0.211 3.751 3.960 0.003 0.000 0.223 119 G C 0.186 174.975 174.900 -0.184 0.000 0.990 119 G CA 0.232 45.239 45.100 -0.156 0.000 0.671 119 G HN 1.343 nan 8.290 nan 0.000 0.521 120 I N -2.634 117.813 120.570 -0.206 0.000 2.707 120 I HA 0.841 5.013 4.170 0.003 0.000 0.309 120 I C 0.134 176.054 176.117 -0.329 0.000 1.001 120 I CA -1.509 59.641 61.300 -0.250 0.000 1.129 120 I CB 1.300 39.194 38.000 -0.178 0.000 1.308 120 I HN -0.082 nan 8.210 nan 0.000 0.466 121 K N 2.884 122.955 120.400 -0.550 0.000 2.118 121 K HA 0.645 4.966 4.320 0.003 0.000 0.264 121 K C -1.125 175.270 176.600 -0.342 0.000 1.000 121 K CA -0.743 55.114 56.287 -0.718 0.000 0.929 121 K CB 2.074 33.544 32.500 -1.717 0.000 1.021 121 K HN 0.438 nan 8.250 nan 0.000 0.463 122 V N 2.290 122.128 119.914 -0.127 0.000 2.540 122 V HA 0.195 4.317 4.120 0.003 0.000 0.302 122 V C -0.566 175.687 176.094 0.265 0.000 1.035 122 V CA -1.008 61.361 62.300 0.115 0.000 0.873 122 V CB 1.891 33.745 31.823 0.051 0.000 0.992 122 V HN 0.450 nan 8.190 nan 0.000 0.428 123 V N 5.522 125.620 119.914 0.305 0.000 2.320 123 V HA 0.295 4.416 4.120 0.003 0.000 0.265 123 V C -0.344 175.860 176.094 0.183 0.000 1.048 123 V CA -0.225 62.199 62.300 0.206 0.000 0.865 123 V CB 0.586 32.499 31.823 0.151 0.000 1.043 123 V HN 0.696 nan 8.190 nan 0.000 0.474 124 F N 5.629 125.599 119.950 0.034 0.000 2.413 124 F HA 0.410 4.939 4.527 0.003 0.000 0.359 124 F C 0.577 176.392 175.800 0.025 0.000 1.122 124 F CA -0.400 57.612 58.000 0.021 0.000 1.160 124 F CB 0.288 39.291 39.000 0.006 0.000 1.146 124 F HN 0.395 nan 8.300 nan 0.000 0.514 125 C N 7.967 127.054 119.300 -0.355 0.000 2.388 125 C HA 0.731 5.193 4.460 0.003 0.000 0.362 125 C C 0.283 175.076 174.990 -0.328 0.000 1.266 125 C CA -0.865 57.996 59.018 -0.261 0.000 2.028 125 C CB -0.617 26.982 27.740 -0.235 0.000 2.440 125 C HN 0.774 nan 8.230 nan 0.000 0.547 126 I N 0.402 120.909 120.570 -0.105 0.000 3.095 126 I HA 1.020 5.192 4.170 0.003 0.000 0.310 126 I C -0.270 175.886 176.117 0.066 0.000 1.196 126 I CA -0.535 60.767 61.300 0.003 0.000 0.985 126 I CB 2.343 40.436 38.000 0.155 0.000 1.250 126 I HN 0.809 nan 8.210 nan 0.000 0.446 127 G N 2.316 111.191 108.800 0.126 0.000 2.402 127 G HA2 0.359 4.321 3.960 0.003 0.000 0.301 127 G HA3 0.359 4.321 3.960 0.003 0.000 0.301 127 G C -1.893 173.099 174.900 0.153 0.000 1.615 127 G CA -0.649 44.525 45.100 0.123 0.000 0.889 127 G HN 0.979 nan 8.290 nan 0.000 0.647 128 E N 1.425 121.756 120.200 0.218 0.000 2.250 128 E HA 0.529 4.880 4.350 0.003 0.000 0.269 128 E C -0.398 176.322 176.600 0.201 0.000 1.018 128 E CA -0.485 56.045 56.400 0.217 0.000 0.873 128 E CB 1.832 31.706 29.700 0.290 0.000 1.134 128 E HN 0.467 nan 8.360 nan 0.000 0.403 129 K N 1.037 121.530 120.400 0.154 0.000 2.107 129 K HA 0.132 4.454 4.320 0.003 0.000 0.251 129 K C 1.080 177.868 176.600 0.312 0.000 1.012 129 K CA -0.668 55.713 56.287 0.157 0.000 0.920 129 K CB 0.780 33.280 32.500 0.000 0.000 1.033 129 K HN 0.310 nan 8.250 nan 0.000 0.478 130 L N 1.877 123.284 121.223 0.308 0.000 2.013 130 L HA -0.236 4.106 4.340 0.003 0.000 0.212 130 L C 2.202 179.075 176.870 0.006 0.000 1.073 130 L CA 2.017 56.896 54.840 0.066 0.000 0.753 130 L CB -0.498 41.561 42.059 0.001 0.000 0.890 130 L HN 0.760 nan 8.230 nan 0.000 0.432 131 E N -0.045 120.176 120.200 0.034 0.000 2.153 131 E HA -0.235 4.117 4.350 0.003 0.000 0.194 131 E C 1.996 178.630 176.600 0.057 0.000 0.988 131 E CA 1.746 58.162 56.400 0.026 0.000 0.811 131 E CB -0.168 29.548 29.700 0.027 0.000 0.746 131 E HN 0.687 nan 8.360 nan 0.000 0.466 132 E N -0.293 119.965 120.200 0.096 0.000 2.152 132 E HA -0.142 4.210 4.350 0.003 0.000 0.192 132 E C 2.184 178.866 176.600 0.137 0.000 0.983 132 E CA 0.854 57.340 56.400 0.143 0.000 0.818 132 E CB -0.137 29.655 29.700 0.154 0.000 0.758 132 E HN 0.178 nan 8.360 nan 0.000 0.467 133 R N 1.525 122.101 120.500 0.126 0.000 2.073 133 R HA -0.124 4.218 4.340 0.003 0.000 0.229 133 R C 1.821 178.124 176.300 0.006 0.000 1.120 133 R CA 1.341 57.503 56.100 0.103 0.000 0.967 133 R CB 0.071 30.439 30.300 0.113 0.000 0.862 133 R HN 0.117 nan 8.270 nan 0.000 0.436 134 E N 0.040 120.219 120.200 -0.035 0.000 2.153 134 E HA -0.141 4.210 4.350 0.003 0.000 0.194 134 E C 1.556 178.128 176.600 -0.048 0.000 0.988 134 E CA 1.034 57.400 56.400 -0.056 0.000 0.811 134 E CB -0.006 29.655 29.700 -0.065 0.000 0.746 134 E HN 0.468 nan 8.360 nan 0.000 0.466 135 A N 0.475 123.277 122.820 -0.030 0.000 2.238 135 A HA 0.260 4.581 4.320 0.003 0.000 0.208 135 A C 1.609 179.042 177.584 -0.250 0.000 1.177 135 A CA 0.704 52.700 52.037 -0.068 0.000 0.804 135 A CB -0.286 18.745 19.000 0.052 0.000 0.823 135 A HN 0.306 nan 8.150 nan 0.000 0.482 136 G N -1.141 107.545 108.800 -0.190 0.000 2.160 136 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 136 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 136 G C 0.220 174.905 174.900 -0.357 0.000 1.022 136 G CA 0.408 45.359 45.100 -0.249 0.000 0.741 136 G HN 0.648 nan 8.290 nan 0.000 0.508 137 H N -0.210 118.852 119.070 -0.013 0.000 2.469 137 H HA 0.250 4.808 4.556 0.003 0.000 0.286 137 H C 2.053 177.361 175.328 -0.034 0.000 1.106 137 H CA 0.607 56.630 56.048 -0.041 0.000 1.055 137 H CB 0.226 29.980 29.762 -0.013 0.000 1.618 137 H HN 0.317 nan 8.280 nan 0.000 0.559 138 T N 0.314 114.920 114.554 0.087 0.000 2.684 138 T HA -0.164 4.187 4.350 0.003 0.000 0.267 138 T C 2.148 176.823 174.700 -0.042 0.000 1.036 138 T CA 1.368 63.554 62.100 0.143 0.000 1.148 138 T CB 0.399 69.448 68.868 0.302 0.000 0.863 138 T HN 0.342 nan 8.240 nan 0.000 0.436 139 K N 0.627 120.826 120.400 -0.335 0.000 2.026 139 K HA -0.158 4.164 4.320 0.003 0.000 0.208 139 K C 1.963 178.111 176.600 -0.753 0.000 1.048 139 K CA 1.956 57.727 56.287 -0.860 0.000 0.929 139 K CB -0.165 31.571 32.500 -1.273 0.000 0.713 139 K HN 0.332 nan 8.250 nan 0.000 0.439 140 D N -0.138 120.065 120.400 -0.328 0.000 2.104 140 D HA -0.182 4.460 4.640 0.003 0.000 0.194 140 D C 1.851 178.138 176.300 -0.023 0.000 0.994 140 D CA 1.448 55.384 54.000 -0.106 0.000 0.830 140 D CB -0.100 40.710 40.800 0.017 0.000 0.959 140 D HN -0.024 nan 8.370 nan 0.000 0.452 141 V N 1.205 121.121 119.914 0.003 0.000 2.261 141 V HA -0.246 3.876 4.120 0.003 0.000 0.246 141 V C 2.062 178.208 176.094 0.087 0.000 1.047 141 V CA 1.654 63.991 62.300 0.061 0.000 1.015 141 V CB -0.509 31.377 31.823 0.104 0.000 0.642 141 V HN 0.267 nan 8.190 nan 0.000 0.446 142 N N -0.319 118.423 118.700 0.070 0.000 2.166 142 N HA -0.120 4.622 4.740 0.003 0.000 0.186 142 N C 1.918 177.523 175.510 0.157 0.000 1.019 142 N CA 1.621 54.743 53.050 0.120 0.000 0.856 142 N CB -0.315 38.236 38.487 0.106 0.000 0.993 142 N HN 0.521 nan 8.380 nan 0.000 0.426 143 F N 1.321 121.201 119.950 -0.117 0.000 2.146 143 F HA -0.099 4.429 4.527 0.003 0.000 0.298 143 F C 2.809 178.553 175.800 -0.094 0.000 1.096 143 F CA 0.243 58.091 58.000 -0.253 0.000 1.275 143 F CB -0.043 38.939 39.000 -0.030 0.000 1.008 143 F HN 0.027 nan 8.300 nan 0.000 0.480 144 R N 1.043 121.668 120.500 0.207 0.000 2.081 144 R HA -0.200 4.141 4.340 0.003 0.000 0.235 144 R C 2.023 178.414 176.300 0.151 0.000 1.131 144 R CA 1.779 57.977 56.100 0.163 0.000 0.960 144 R CB -0.317 30.053 30.300 0.116 0.000 0.856 144 R HN 0.342 nan 8.270 nan 0.000 0.436 145 Q N 0.126 120.015 119.800 0.149 0.000 2.170 145 Q HA -0.134 4.208 4.340 0.003 0.000 0.203 145 Q C 2.204 178.380 176.000 0.293 0.000 0.976 145 Q CA 1.406 57.326 55.803 0.195 0.000 0.858 145 Q CB -0.001 28.836 28.738 0.165 0.000 0.907 145 Q HN 0.418 nan 8.270 nan 0.000 0.433 146 L N -0.023 121.304 121.223 0.174 0.000 2.131 146 L HA -0.145 4.197 4.340 0.003 0.000 0.206 146 L C 2.462 179.458 176.870 0.210 0.000 1.087 146 L CA 0.645 55.555 54.840 0.117 0.000 0.767 146 L CB -0.168 41.705 42.059 -0.310 0.000 0.917 146 L HN 0.189 nan 8.230 nan 0.000 0.441 147 Q N 0.585 120.531 119.800 0.244 0.000 2.234 147 Q HA -0.173 4.169 4.340 0.003 0.000 0.206 147 Q C 2.150 178.272 176.000 0.203 0.000 0.980 147 Q CA 1.792 57.796 55.803 0.334 0.000 0.869 147 Q CB -0.181 28.732 28.738 0.291 0.000 0.912 147 Q HN 0.439 nan 8.270 nan 0.000 0.436 148 A N 0.563 123.483 122.820 0.167 0.000 1.908 148 A HA -0.169 4.153 4.320 0.003 0.000 0.218 148 A C 1.990 179.615 177.584 0.068 0.000 1.181 148 A CA 1.742 53.852 52.037 0.121 0.000 0.627 148 A CB -0.955 18.133 19.000 0.147 0.000 0.818 148 A HN 0.642 nan 8.150 nan 0.000 0.445 149 I N -3.315 117.265 120.570 0.017 0.000 2.716 149 I HA 0.006 4.178 4.170 0.003 0.000 0.259 149 I C 1.863 177.947 176.117 -0.055 0.000 1.172 149 I CA 0.644 61.865 61.300 -0.132 0.000 1.478 149 I CB -0.434 37.275 38.000 -0.486 0.000 1.104 149 I HN 0.006 nan 8.210 nan 0.000 0.439 150 V N 2.237 122.228 119.914 0.128 0.000 2.343 150 V HA -0.238 3.884 4.120 0.003 0.000 0.247 150 V C 2.152 178.301 176.094 0.092 0.000 1.051 150 V CA 2.216 64.640 62.300 0.207 0.000 1.036 150 V CB -0.809 31.186 31.823 0.287 0.000 0.654 150 V HN 0.415 nan 8.190 nan 0.000 0.451 151 D N -0.186 120.258 120.400 0.074 0.000 2.218 151 D HA -0.109 4.532 4.640 0.003 0.000 0.204 151 D C 2.084 178.391 176.300 0.012 0.000 0.976 151 D CA 0.835 54.860 54.000 0.042 0.000 0.853 151 D CB -0.145 40.683 40.800 0.047 0.000 0.939 151 D HN 0.300 nan 8.370 nan 0.000 0.481 152 K N -0.211 120.184 120.400 -0.008 0.000 2.459 152 K HA 0.115 4.436 4.320 0.003 0.000 0.193 152 K C 1.036 177.608 176.600 -0.047 0.000 1.030 152 K CA 0.451 56.717 56.287 -0.035 0.000 1.026 152 K CB 0.240 32.703 32.500 -0.061 0.000 0.809 152 K HN 0.152 nan 8.250 nan 0.000 0.504 153 G N 2.325 111.106 108.800 -0.031 0.000 2.272 153 G HA2 -0.244 3.718 3.960 0.003 0.000 0.280 153 G HA3 -0.244 3.718 3.960 0.003 0.000 0.280 153 G C 0.267 175.121 174.900 -0.076 0.000 1.067 153 G CA 0.421 45.506 45.100 -0.025 0.000 0.902 153 G HN 0.215 nan 8.290 nan 0.000 0.500 154 V N -1.448 118.367 119.914 -0.164 0.000 3.003 154 V HA 0.862 4.984 4.120 0.003 0.000 0.305 154 V C 0.876 176.782 176.094 -0.313 0.000 1.078 154 V CA 0.062 62.181 62.300 -0.302 0.000 1.083 154 V CB 1.513 33.016 31.823 -0.533 0.000 1.039 154 V HN 1.472 nan 8.190 nan 0.000 0.481 155 S N 1.913 117.446 115.700 -0.278 0.000 2.693 155 S HA 0.522 4.994 4.470 0.003 0.000 0.276 155 S C -0.400 174.016 174.600 -0.306 0.000 1.192 155 S CA -0.485 57.642 58.200 -0.121 0.000 0.994 155 S CB 1.172 64.341 63.200 -0.053 0.000 1.012 155 S HN 0.888 nan 8.310 nan 0.000 0.550 156 W N 0.103 121.363 121.300 -0.068 0.000 2.870 156 W HA 0.279 4.941 4.660 0.002 0.000 0.358 156 W C 1.950 178.435 176.519 -0.056 0.000 1.043 156 W CA -0.218 57.086 57.345 -0.068 0.000 1.692 156 W CB 0.128 29.555 29.460 -0.056 0.000 1.100 156 W HN 0.903 nan 8.180 nan 0.000 0.557 157 E N 0.464 120.726 120.200 0.103 0.000 2.204 157 E HA -0.159 4.193 4.350 0.003 0.000 0.195 157 E C 0.517 177.120 176.600 0.006 0.000 0.990 157 E CA 1.263 57.696 56.400 0.055 0.000 0.821 157 E CB -0.472 29.241 29.700 0.021 0.000 0.750 157 E HN 0.210 nan 8.360 nan 0.000 0.477 158 N N 0.444 119.110 118.700 -0.056 0.000 2.328 158 N HA 0.292 5.034 4.740 0.003 0.000 0.247 158 N C -0.492 174.942 175.510 -0.126 0.000 1.165 158 N CA -0.041 52.928 53.050 -0.134 0.000 0.873 158 N CB 0.885 39.245 38.487 -0.212 0.000 1.125 158 N HN 0.210 nan 8.380 nan 0.000 0.513 159 I N 0.798 121.352 120.570 -0.027 0.000 2.433 159 I HA 0.317 4.489 4.170 0.003 0.000 0.292 159 I C -0.436 175.746 176.117 0.107 0.000 1.001 159 I CA -0.886 60.423 61.300 0.016 0.000 1.119 159 I CB 2.385 40.347 38.000 -0.064 0.000 1.289 159 I HN -0.362 nan 8.210 nan 0.000 0.438 160 V N 7.270 127.246 119.914 0.103 0.000 2.384 160 V HA 0.417 4.539 4.120 0.003 0.000 0.287 160 V C 0.152 176.278 176.094 0.053 0.000 1.020 160 V CA -0.506 61.788 62.300 -0.011 0.000 0.850 160 V CB 1.813 33.450 31.823 -0.311 0.000 0.987 160 V HN 0.472 nan 8.190 nan 0.000 0.436 161 I N 4.252 124.869 120.570 0.077 0.000 2.395 161 I HA 0.553 4.725 4.170 0.003 0.000 0.289 161 I C 0.565 176.712 176.117 0.051 0.000 1.023 161 I CA -0.092 61.294 61.300 0.143 0.000 1.350 161 I CB 1.420 39.514 38.000 0.155 0.000 1.409 161 I HN 0.671 nan 8.210 nan 0.000 0.507 162 A N 6.876 129.741 122.820 0.075 0.000 2.267 162 A HA 0.360 4.682 4.320 0.003 0.000 0.315 162 A C -1.029 176.589 177.584 0.057 0.000 1.297 162 A CA -0.383 51.672 52.037 0.029 0.000 0.865 162 A CB 0.287 19.285 19.000 -0.005 0.000 1.165 162 A HN 0.597 nan 8.150 nan 0.000 0.513 163 Y N 2.065 122.342 120.300 -0.038 0.000 2.425 163 Y HA 0.474 5.026 4.550 0.004 0.000 0.347 163 Y C 0.083 175.934 175.900 -0.082 0.000 0.976 163 Y CA -0.486 57.615 58.100 0.001 0.000 1.190 163 Y CB 0.695 39.222 38.460 0.112 0.000 1.136 163 Y HN 0.685 nan 8.280 nan 0.000 0.517 164 E N 9.715 129.544 120.200 -0.619 0.000 2.518 164 E HA 0.328 4.680 4.350 0.003 0.000 0.240 164 E C -2.868 173.276 176.600 -0.761 0.000 0.996 164 E CA -2.651 53.298 56.400 -0.752 0.000 0.768 164 E CB 1.041 30.438 29.700 -0.505 0.000 1.329 164 E HN 0.396 nan 8.360 nan 0.000 0.408 165 P HA -0.060 nan 4.420 nan 0.000 0.264 165 P C 1.120 177.962 177.300 -0.764 0.000 1.193 165 P CA -0.015 62.558 63.100 -0.879 0.000 0.763 165 P CB 1.510 32.414 31.700 -1.327 0.000 0.810 166 V N 3.965 123.625 119.914 -0.422 0.000 2.380 166 V HA -0.215 3.907 4.120 0.003 0.000 0.251 166 V C 2.265 178.257 176.094 -0.171 0.000 1.063 166 V CA 2.040 64.195 62.300 -0.241 0.000 1.055 166 V CB -1.479 30.251 31.823 -0.156 0.000 0.657 166 V HN 0.715 nan 8.190 nan 0.000 0.455 167 W N 0.561 121.838 121.300 -0.040 0.000 2.611 167 W HA 0.150 4.812 4.660 0.003 0.000 0.251 167 W C 1.820 178.338 176.519 -0.001 0.000 1.265 167 W CA 0.800 58.135 57.345 -0.016 0.000 1.295 167 W CB -0.752 28.709 29.460 0.003 0.000 1.129 167 W HN 0.326 nan 8.180 nan 0.000 0.630 168 A N 0.849 123.474 122.820 -0.325 0.000 2.308 168 A HA 0.264 4.586 4.320 0.003 0.000 0.217 168 A C 0.775 178.278 177.584 -0.136 0.000 1.216 168 A CA -0.263 51.648 52.037 -0.211 0.000 0.864 168 A CB -0.483 18.227 19.000 -0.483 0.000 0.902 168 A HN 0.177 nan 8.150 nan 0.000 0.499 169 I N 0.689 121.174 120.570 -0.142 0.000 2.363 169 I HA 0.322 4.494 4.170 0.003 0.000 0.292 169 I C 1.498 177.608 176.117 -0.011 0.000 1.075 169 I CA 0.644 61.894 61.300 -0.083 0.000 1.333 169 I CB 0.368 38.320 38.000 -0.080 0.000 1.415 169 I HN 0.388 nan 8.210 nan 0.000 0.502 170 G N 4.338 113.139 108.800 0.001 0.000 2.180 170 G HA2 -0.359 3.602 3.960 0.003 0.000 0.263 170 G HA3 -0.359 3.602 3.960 0.003 0.000 0.263 170 G C 0.832 175.748 174.900 0.027 0.000 0.989 170 G CA 0.965 46.076 45.100 0.018 0.000 0.692 170 G HN 0.725 nan 8.290 nan 0.000 0.526 171 T N -3.607 110.969 114.554 0.038 0.000 3.014 171 T HA 0.445 4.797 4.350 0.003 0.000 0.250 171 T C 2.427 177.164 174.700 0.061 0.000 1.060 171 T CA 1.583 63.717 62.100 0.056 0.000 1.040 171 T CB 0.482 69.403 68.868 0.088 0.000 0.971 171 T HN 2.079 nan 8.240 nan 0.000 0.497 172 G N 1.804 110.639 108.800 0.059 0.000 2.199 172 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 172 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 172 G C 0.235 175.191 174.900 0.092 0.000 0.982 172 G CA 0.262 45.398 45.100 0.060 0.000 0.632 172 G HN 0.712 nan 8.290 nan 0.000 0.529 173 K N 2.308 122.789 120.400 0.134 0.000 2.480 173 K HA 0.380 4.702 4.320 0.003 0.000 0.241 173 K C 0.412 177.186 176.600 0.290 0.000 1.261 173 K CA 0.159 56.577 56.287 0.218 0.000 1.193 173 K CB -0.533 32.139 32.500 0.287 0.000 1.598 173 K HN 0.272 nan 8.250 nan 0.000 0.278 174 T N 1.410 116.085 114.554 0.202 0.000 2.940 174 T HA 0.117 4.469 4.350 0.003 0.000 0.309 174 T C 0.361 175.220 174.700 0.265 0.000 1.056 174 T CA -0.401 61.819 62.100 0.199 0.000 1.137 174 T CB 1.187 70.129 68.868 0.124 0.000 0.976 174 T HN 0.516 nan 8.240 nan 0.000 0.547 175 A N 3.025 125.974 122.820 0.215 0.000 2.386 175 A HA 0.514 4.836 4.320 0.003 0.000 0.248 175 A C 0.929 178.529 177.584 0.027 0.000 1.082 175 A CA -0.680 51.504 52.037 0.244 0.000 0.789 175 A CB 0.001 19.070 19.000 0.114 0.000 1.025 175 A HN 0.958 nan 8.150 nan 0.000 0.490 176 S N 1.182 116.921 115.700 0.065 0.000 2.614 176 S HA 0.416 4.888 4.470 0.003 0.000 0.265 176 S C 1.358 175.907 174.600 -0.084 0.000 1.303 176 S CA -0.122 58.073 58.200 -0.009 0.000 1.000 176 S CB 0.941 64.147 63.200 0.011 0.000 0.935 176 S HN 1.337 nan 8.310 nan 0.000 0.551 177 G N 0.229 108.980 108.800 -0.083 0.000 2.422 177 G HA2 -0.144 3.818 3.960 0.003 0.000 0.218 177 G HA3 -0.144 3.818 3.960 0.003 0.000 0.218 177 G C 1.158 175.995 174.900 -0.104 0.000 1.146 177 G CA 0.693 45.730 45.100 -0.105 0.000 0.769 177 G HN 0.851 nan 8.290 nan 0.000 0.547 178 E N 0.097 120.254 120.200 -0.072 0.000 2.072 178 E HA -0.132 4.220 4.350 0.003 0.000 0.191 178 E C 2.655 179.200 176.600 -0.092 0.000 0.985 178 E CA 0.918 57.272 56.400 -0.077 0.000 0.801 178 E CB -0.124 29.544 29.700 -0.054 0.000 0.750 178 E HN 0.532 nan 8.360 nan 0.000 0.452 179 Q N 0.362 120.136 119.800 -0.043 0.000 2.050 179 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 179 Q C 2.281 178.280 176.000 -0.003 0.000 0.980 179 Q CA 1.393 57.201 55.803 0.009 0.000 0.840 179 Q CB -0.185 28.645 28.738 0.154 0.000 0.898 179 Q HN 0.232 nan 8.270 nan 0.000 0.424 180 A N 0.864 123.661 122.820 -0.038 0.000 1.877 180 A HA -0.280 4.042 4.320 0.003 0.000 0.216 180 A C 2.064 179.523 177.584 -0.208 0.000 1.186 180 A CA 1.748 53.754 52.037 -0.053 0.000 0.620 180 A CB -0.676 18.131 19.000 -0.322 0.000 0.822 180 A HN 0.302 nan 8.150 nan 0.000 0.443 181 Q N 0.207 119.868 119.800 -0.233 0.000 2.112 181 Q HA -0.240 4.102 4.340 0.003 0.000 0.206 181 Q C 1.925 177.798 176.000 -0.210 0.000 0.987 181 Q CA 2.494 58.174 55.803 -0.205 0.000 0.858 181 Q CB -0.415 28.235 28.738 -0.147 0.000 0.905 181 Q HN 0.768 nan 8.270 nan 0.000 0.420 182 E N -1.155 118.866 120.200 -0.299 0.000 2.058 182 E HA -0.171 4.181 4.350 0.003 0.000 0.194 182 E C 1.806 177.926 176.600 -0.800 0.000 0.997 182 E CA 1.636 57.689 56.400 -0.579 0.000 0.801 182 E CB -0.004 29.307 29.700 -0.649 0.000 0.746 182 E HN 0.316 nan 8.360 nan 0.000 0.450 183 V N 0.910 120.527 119.914 -0.495 0.000 2.358 183 V HA -0.236 3.886 4.120 0.003 0.000 0.246 183 V C 2.137 178.215 176.094 -0.026 0.000 1.047 183 V CA 2.052 64.179 62.300 -0.287 0.000 1.035 183 V CB -0.733 30.790 31.823 -0.499 0.000 0.658 183 V HN 0.422 nan 8.190 nan 0.000 0.452 184 H N -0.066 118.914 119.070 -0.150 0.000 2.421 184 H HA -0.138 4.419 4.556 0.003 0.000 0.298 184 H C 2.385 177.719 175.328 0.011 0.000 1.087 184 H CA 1.525 57.559 56.048 -0.024 0.000 1.330 184 H CB 0.259 30.034 29.762 0.020 0.000 1.388 184 H HN 0.568 nan 8.280 nan 0.000 0.526 185 E N 0.187 120.430 120.200 0.072 0.000 2.072 185 E HA -0.175 4.176 4.350 0.003 0.000 0.191 185 E C 1.930 178.656 176.600 0.210 0.000 0.985 185 E CA 0.558 56.996 56.400 0.064 0.000 0.801 185 E CB -0.015 29.656 29.700 -0.049 0.000 0.750 185 E HN 0.495 nan 8.360 nan 0.000 0.452 186 W N 0.952 122.332 121.300 0.134 0.000 2.358 186 W HA -0.084 4.578 4.660 0.003 0.000 0.303 186 W C 2.067 178.785 176.519 0.331 0.000 1.208 186 W CA 0.541 58.034 57.345 0.247 0.000 1.274 186 W CB -0.881 28.691 29.460 0.187 0.000 1.138 186 W HN 0.090 nan 8.180 nan 0.000 0.515 187 I N 0.139 120.976 120.570 0.445 0.000 2.208 187 I HA -0.328 3.843 4.170 0.003 0.000 0.245 187 I C 2.557 178.763 176.117 0.148 0.000 1.097 187 I CA 1.456 62.908 61.300 0.252 0.000 1.363 187 I CB -0.577 37.470 38.000 0.078 0.000 1.051 187 I HN -0.075 nan 8.210 nan 0.000 0.413 188 R N 0.646 121.219 120.500 0.123 0.000 2.092 188 R HA -0.096 4.246 4.340 0.003 0.000 0.231 188 R C 2.469 178.798 176.300 0.048 0.000 1.119 188 R CA 1.337 57.469 56.100 0.053 0.000 0.970 188 R CB -0.422 29.909 30.300 0.052 0.000 0.864 188 R HN 0.363 nan 8.270 nan 0.000 0.440 189 A N 1.022 123.916 122.820 0.124 0.000 1.902 189 A HA -0.207 4.114 4.320 0.003 0.000 0.217 189 A C 1.949 179.527 177.584 -0.010 0.000 1.181 189 A CA 1.181 53.273 52.037 0.091 0.000 0.623 189 A CB -0.637 18.485 19.000 0.203 0.000 0.818 189 A HN 0.384 nan 8.150 nan 0.000 0.443 190 F N 0.641 120.459 119.950 -0.219 0.000 2.102 190 F HA -0.154 4.375 4.527 0.003 0.000 0.298 190 F C 1.879 177.457 175.800 -0.371 0.000 1.105 190 F CA 1.842 59.551 58.000 -0.485 0.000 1.239 190 F CB -0.280 38.191 39.000 -0.881 0.000 0.991 190 F HN 0.143 nan 8.300 nan 0.000 0.474 191 L N 0.294 121.465 121.223 -0.088 0.000 2.056 191 L HA -0.212 4.130 4.340 0.003 0.000 0.207 191 L C 2.606 179.291 176.870 -0.308 0.000 1.078 191 L CA 1.749 56.412 54.840 -0.295 0.000 0.749 191 L CB -0.811 41.060 42.059 -0.312 0.000 0.901 191 L HN 0.140 nan 8.230 nan 0.000 0.433 192 K N 0.371 120.652 120.400 -0.198 0.000 2.063 192 K HA -0.262 4.060 4.320 0.003 0.000 0.208 192 K C 2.063 178.550 176.600 -0.188 0.000 1.048 192 K CA 1.841 58.034 56.287 -0.158 0.000 0.928 192 K CB 0.038 32.484 32.500 -0.089 0.000 0.713 192 K HN 0.311 nan 8.250 nan 0.000 0.442 193 E N 0.122 120.180 120.200 -0.236 0.000 2.021 193 E HA -0.139 4.212 4.350 0.003 0.000 0.189 193 E C 1.696 178.107 176.600 -0.315 0.000 0.980 193 E CA 0.824 57.074 56.400 -0.250 0.000 0.803 193 E CB 0.205 29.750 29.700 -0.259 0.000 0.766 193 E HN 0.106 nan 8.360 nan 0.000 0.449 194 K N 0.142 120.241 120.400 -0.502 0.000 2.217 194 K HA -0.032 4.290 4.320 0.003 0.000 0.202 194 K C 1.940 178.347 176.600 -0.322 0.000 1.051 194 K CA 0.750 56.736 56.287 -0.501 0.000 0.952 194 K CB 0.286 32.250 32.500 -0.894 0.000 0.736 194 K HN 0.144 nan 8.250 nan 0.000 0.453 195 V N -0.503 119.214 119.914 -0.328 0.000 3.669 195 V HA 0.105 4.227 4.120 0.003 0.000 0.203 195 V C 0.473 176.462 176.094 -0.175 0.000 1.149 195 V CA 0.593 62.750 62.300 -0.238 0.000 1.346 195 V CB 0.527 32.120 31.823 -0.383 0.000 1.510 195 V HN 0.358 nan 8.190 nan 0.000 0.506 196 S N -1.793 113.794 115.700 -0.188 0.000 2.597 196 S HA 0.373 4.844 4.470 0.003 0.000 0.274 196 S C -2.847 171.683 174.600 -0.117 0.000 1.132 196 S CA -0.544 57.580 58.200 -0.125 0.000 0.835 196 S CB 1.126 64.275 63.200 -0.084 0.000 1.092 196 S HN 0.056 nan 8.310 nan 0.000 0.457 197 P HA -0.009 nan 4.420 nan 0.000 0.215 197 P C 1.698 178.966 177.300 -0.054 0.000 1.153 197 P CA 2.308 65.370 63.100 -0.063 0.000 0.853 197 P CB -0.166 31.508 31.700 -0.044 0.000 0.788 198 A N -0.678 122.114 122.820 -0.046 0.000 1.877 198 A HA -0.172 4.150 4.320 0.003 0.000 0.216 198 A C 2.349 179.911 177.584 -0.038 0.000 1.186 198 A CA 1.899 53.917 52.037 -0.030 0.000 0.620 198 A CB -1.708 17.280 19.000 -0.020 0.000 0.822 198 A HN 0.038 nan 8.150 nan 0.000 0.443 199 V N -0.254 119.618 119.914 -0.069 0.000 2.427 199 V HA -0.206 3.916 4.120 0.003 0.000 0.248 199 V C 3.023 179.044 176.094 -0.122 0.000 1.051 199 V CA 1.774 64.015 62.300 -0.097 0.000 1.048 199 V CB -1.074 30.635 31.823 -0.191 0.000 0.666 199 V HN 0.621 nan 8.190 nan 0.000 0.456 200 A N -0.227 122.516 122.820 -0.129 0.000 1.933 200 A HA -0.232 4.090 4.320 0.003 0.000 0.218 200 A C 1.963 179.520 177.584 -0.045 0.000 1.175 200 A CA 1.977 53.952 52.037 -0.103 0.000 0.628 200 A CB -0.432 18.516 19.000 -0.087 0.000 0.814 200 A HN 0.573 nan 8.150 nan 0.000 0.444 201 D N -0.509 119.874 120.400 -0.029 0.000 2.249 201 D HA 0.142 4.784 4.640 0.003 0.000 0.205 201 D C 1.970 178.278 176.300 0.012 0.000 0.962 201 D CA 1.157 55.156 54.000 -0.002 0.000 0.860 201 D CB -0.047 40.753 40.800 0.001 0.000 0.955 201 D HN 0.453 nan 8.370 nan 0.000 0.505 202 A N 0.462 123.287 122.820 0.008 0.000 2.044 202 A HA 0.055 4.377 4.320 0.003 0.000 0.213 202 A C 1.252 178.861 177.584 0.042 0.000 1.169 202 A CA 0.345 52.399 52.037 0.029 0.000 0.724 202 A CB -0.199 18.820 19.000 0.031 0.000 0.840 202 A HN 0.042 nan 8.150 nan 0.000 0.463 203 T N 2.356 116.927 114.554 0.028 0.000 2.817 203 T HA 0.232 4.584 4.350 0.003 0.000 0.295 203 T C 0.170 174.893 174.700 0.039 0.000 0.958 203 T CA 0.014 62.143 62.100 0.049 0.000 1.157 203 T CB 0.173 69.058 68.868 0.029 0.000 0.898 203 T HN 0.319 nan 8.240 nan 0.000 0.536 204 R N 3.062 123.585 120.500 0.039 0.000 2.340 204 R HA 0.396 4.738 4.340 0.003 0.000 0.300 204 R C -0.202 176.085 176.300 -0.022 0.000 1.069 204 R CA -0.203 55.904 56.100 0.011 0.000 0.984 204 R CB 0.551 30.841 30.300 -0.015 0.000 1.003 204 R HN 0.594 nan 8.270 nan 0.000 0.459 205 I N 5.769 126.330 120.570 -0.015 0.000 2.411 205 I HA 0.320 4.492 4.170 0.003 0.000 0.284 205 I C 0.320 176.438 176.117 0.002 0.000 1.012 205 I CA -0.701 60.544 61.300 -0.091 0.000 1.119 205 I CB 1.150 39.008 38.000 -0.238 0.000 1.261 205 I HN 0.505 nan 8.210 nan 0.000 0.448 206 I N 3.001 123.578 120.570 0.012 0.000 2.607 206 I HA 0.522 4.693 4.170 0.003 0.000 0.305 206 I C -1.165 175.132 176.117 0.299 0.000 0.995 206 I CA -0.815 60.555 61.300 0.116 0.000 1.148 206 I CB 1.785 39.791 38.000 0.010 0.000 1.323 206 I HN 0.478 nan 8.210 nan 0.000 0.461 207 Y N 2.985 123.463 120.300 0.296 0.000 2.361 207 Y HA 0.766 5.317 4.550 0.002 0.000 0.332 207 Y C -0.058 176.006 175.900 0.272 0.000 1.101 207 Y CA -0.264 58.046 58.100 0.351 0.000 1.137 207 Y CB 1.710 40.382 38.460 0.354 0.000 1.207 207 Y HN 0.858 nan 8.280 nan 0.000 0.463 208 G N 1.439 109.584 108.800 -1.091 0.000 2.612 208 G HA2 0.548 4.510 3.960 0.003 0.000 0.298 208 G HA3 0.548 4.510 3.960 0.003 0.000 0.298 208 G C -0.772 173.474 174.900 -1.090 0.000 1.336 208 G CA -0.709 43.925 45.100 -0.777 0.000 0.953 208 G HN 1.413 nan 8.290 nan 0.000 0.482 209 G N -0.400 108.088 108.800 -0.520 0.000 2.594 209 G HA2 0.397 4.359 3.960 0.003 0.000 0.422 209 G HA3 0.397 4.359 3.960 0.003 0.000 0.422 209 G C 0.284 175.152 174.900 -0.052 0.000 1.190 209 G CA 0.221 45.130 45.100 -0.319 0.000 1.234 209 G HN 1.860 nan 8.290 nan 0.000 0.584 210 S N -1.899 113.787 115.700 -0.023 0.000 3.682 210 S HA -0.203 4.268 4.470 0.003 0.000 0.354 210 S C 0.793 175.424 174.600 0.052 0.000 1.034 210 S CA 0.731 58.948 58.200 0.029 0.000 1.084 210 S CB -1.202 62.029 63.200 0.051 0.000 0.903 210 S HN 1.710 nan 8.310 nan 0.000 0.470 211 V N 2.226 122.158 119.914 0.029 0.000 2.488 211 V HA 0.625 4.747 4.120 0.003 0.000 0.277 211 V C 0.928 176.989 176.094 -0.056 0.000 1.046 211 V CA 0.562 62.838 62.300 -0.040 0.000 0.986 211 V CB 1.474 33.218 31.823 -0.131 0.000 0.989 211 V HN 0.711 nan 8.190 nan 0.000 0.475 212 T N 1.662 116.167 114.554 -0.081 0.000 2.838 212 T HA 0.659 5.011 4.350 0.003 0.000 0.292 212 T C 0.920 175.578 174.700 -0.071 0.000 1.113 212 T CA -0.062 62.010 62.100 -0.047 0.000 1.008 212 T CB 1.935 70.790 68.868 -0.023 0.000 1.259 212 T HN 0.597 nan 8.240 nan 0.000 0.520 213 A N 0.147 122.942 122.820 -0.042 0.000 2.070 213 A HA 0.017 4.339 4.320 0.003 0.000 0.220 213 A C 1.678 179.237 177.584 -0.041 0.000 1.159 213 A CA 1.588 53.598 52.037 -0.044 0.000 0.656 213 A CB -1.042 17.936 19.000 -0.035 0.000 0.800 213 A HN 0.833 nan 8.150 nan 0.000 0.453 214 D N 0.045 120.423 120.400 -0.036 0.000 2.224 214 D HA -0.098 4.544 4.640 0.003 0.000 0.205 214 D C 1.322 177.605 176.300 -0.029 0.000 0.965 214 D CA 1.523 55.507 54.000 -0.027 0.000 0.852 214 D CB -0.195 40.594 40.800 -0.019 0.000 0.947 214 D HN 0.771 nan 8.370 nan 0.000 0.494 215 N N -0.509 118.162 118.700 -0.047 0.000 2.181 215 N HA 0.198 4.939 4.740 0.003 0.000 0.207 215 N C 1.325 176.790 175.510 -0.075 0.000 1.182 215 N CA 0.463 53.486 53.050 -0.047 0.000 0.893 215 N CB -0.166 38.299 38.487 -0.037 0.000 1.032 215 N HN -0.021 nan 8.380 nan 0.000 0.513 216 A N 1.049 123.784 122.820 -0.142 0.000 1.908 216 A HA 0.092 4.413 4.320 0.003 0.000 0.218 216 A C 2.407 180.031 177.584 0.067 0.000 1.181 216 A CA 2.032 53.930 52.037 -0.231 0.000 0.627 216 A CB -1.215 17.622 19.000 -0.272 0.000 0.818 216 A HN 0.431 nan 8.150 nan 0.000 0.445 217 A N -0.573 122.275 122.820 0.047 0.000 1.908 217 A HA -0.171 4.151 4.320 0.003 0.000 0.218 217 A C 2.003 179.631 177.584 0.074 0.000 1.181 217 A CA 2.222 54.299 52.037 0.066 0.000 0.627 217 A CB -0.472 18.540 19.000 0.020 0.000 0.818 217 A HN 0.528 nan 8.150 nan 0.000 0.445 218 E N 0.039 120.268 120.200 0.049 0.000 2.072 218 E HA -0.059 4.293 4.350 0.003 0.000 0.190 218 E C 1.873 178.515 176.600 0.071 0.000 0.982 218 E CA 0.999 57.423 56.400 0.040 0.000 0.803 218 E CB -0.359 29.349 29.700 0.013 0.000 0.755 218 E HN 0.585 nan 8.360 nan 0.000 0.453 219 L N -0.549 120.744 121.223 0.116 0.000 2.083 219 L HA -0.058 4.284 4.340 0.003 0.000 0.209 219 L C 2.362 179.405 176.870 0.288 0.000 1.083 219 L CA 1.171 56.119 54.840 0.180 0.000 0.752 219 L CB -0.626 41.590 42.059 0.261 0.000 0.899 219 L HN 0.294 nan 8.230 nan 0.000 0.433 220 G N -0.218 108.836 108.800 0.423 0.000 2.535 220 G HA2 -0.207 3.754 3.960 0.003 0.000 0.218 220 G HA3 -0.207 3.754 3.960 0.003 0.000 0.218 220 G C 1.611 176.570 174.900 0.099 0.000 1.122 220 G CA 0.313 45.608 45.100 0.324 0.000 0.769 220 G HN 0.348 nan 8.290 nan 0.000 0.549 221 K N -0.065 120.377 120.400 0.070 0.000 2.366 221 K HA 0.045 4.366 4.320 0.003 0.000 0.198 221 K C 0.468 177.075 176.600 0.012 0.000 1.044 221 K CA 0.274 56.571 56.287 0.018 0.000 0.973 221 K CB 0.150 32.656 32.500 0.010 0.000 0.767 221 K HN 0.012 nan 8.250 nan 0.000 0.475 222 K N 2.100 122.511 120.400 0.018 0.000 2.378 222 K HA 0.026 4.347 4.320 0.003 0.000 0.288 222 K C -1.767 174.838 176.600 0.008 0.000 1.057 222 K CA -1.553 54.729 56.287 -0.008 0.000 0.971 222 K CB 0.682 33.153 32.500 -0.047 0.000 0.975 222 K HN -0.033 nan 8.250 nan 0.000 0.475 223 P HA -0.152 nan 4.420 nan 0.000 0.219 223 P C -0.107 177.225 177.300 0.052 0.000 1.146 223 P CA 1.322 64.439 63.100 0.027 0.000 0.808 223 P CB 0.372 32.081 31.700 0.016 0.000 0.779 224 D N -0.830 119.598 120.400 0.047 0.000 2.328 224 D HA 0.157 4.799 4.640 0.003 0.000 0.221 224 D C 0.538 176.965 176.300 0.213 0.000 1.072 224 D CA 0.129 54.194 54.000 0.108 0.000 0.850 224 D CB -0.119 40.742 40.800 0.102 0.000 0.922 224 D HN 0.229 nan 8.370 nan 0.000 0.516 225 I N 1.229 121.863 120.570 0.107 0.000 2.304 225 I HA 0.119 4.290 4.170 0.003 0.000 0.291 225 I C 0.184 176.385 176.117 0.140 0.000 1.018 225 I CA -0.291 61.081 61.300 0.121 0.000 1.260 225 I CB 1.495 39.469 38.000 -0.044 0.000 1.390 225 I HN -0.132 nan 8.210 nan 0.000 0.475 226 D N 5.549 126.019 120.400 0.118 0.000 2.368 226 D HA 0.308 4.949 4.640 0.003 0.000 0.218 226 D C 0.710 176.831 176.300 -0.299 0.000 1.112 226 D CA 0.301 54.343 54.000 0.069 0.000 0.834 226 D CB 1.194 42.040 40.800 0.076 0.000 0.953 226 D HN 0.820 nan 8.370 nan 0.000 0.505 227 G N -0.096 108.303 108.800 -0.667 0.000 2.352 227 G HA2 0.277 4.239 3.960 0.003 0.000 0.283 227 G HA3 0.277 4.239 3.960 0.003 0.000 0.283 227 G C -1.747 172.569 174.900 -0.972 0.000 1.308 227 G CA -1.050 43.221 45.100 -1.382 0.000 0.892 227 G HN 0.048 nan 8.290 nan 0.000 0.504 228 F N -1.060 118.819 119.950 -0.118 0.000 2.613 228 F HA 0.774 5.303 4.527 0.004 0.000 0.314 228 F C -0.446 175.408 175.800 0.090 0.000 1.075 228 F CA -1.050 56.985 58.000 0.059 0.000 0.945 228 F CB 2.351 41.416 39.000 0.109 0.000 1.310 228 F HN 0.485 nan 8.300 nan 0.000 0.467 229 L N 2.720 124.106 121.223 0.271 0.000 2.319 229 L HA 0.770 5.111 4.340 0.003 0.000 0.281 229 L C -1.258 175.707 176.870 0.158 0.000 1.005 229 L CA -0.709 54.240 54.840 0.183 0.000 0.828 229 L CB 1.403 43.515 42.059 0.089 0.000 1.227 229 L HN 0.385 nan 8.230 nan 0.000 0.415 230 V N 5.559 125.591 119.914 0.196 0.000 2.448 230 V HA 0.719 4.841 4.120 0.003 0.000 0.295 230 V C 0.664 176.810 176.094 0.086 0.000 1.025 230 V CA 0.063 62.462 62.300 0.164 0.000 0.859 230 V CB 0.865 32.880 31.823 0.320 0.000 0.988 230 V HN 0.870 nan 8.190 nan 0.000 0.431 231 G N 2.995 111.830 108.800 0.059 0.000 2.548 231 G HA2 0.277 4.239 3.960 0.003 0.000 0.221 231 G HA3 0.277 4.239 3.960 0.003 0.000 0.221 231 G C 1.403 176.317 174.900 0.023 0.000 1.796 231 G CA 0.652 45.779 45.100 0.044 0.000 0.889 231 G HN 0.903 nan 8.290 nan 0.000 0.599 232 G N 1.031 109.841 108.800 0.016 0.000 2.469 232 G HA2 -0.002 3.960 3.960 0.003 0.000 0.219 232 G HA3 -0.002 3.960 3.960 0.003 0.000 0.219 232 G C 1.942 176.836 174.900 -0.010 0.000 1.150 232 G CA 1.839 46.938 45.100 -0.002 0.000 0.763 232 G HN 0.821 nan 8.290 nan 0.000 0.561 233 A N 0.873 123.703 122.820 0.017 0.000 2.172 233 A HA 0.131 4.453 4.320 0.003 0.000 0.216 233 A C 2.552 180.169 177.584 0.054 0.000 1.154 233 A CA 1.968 54.031 52.037 0.042 0.000 0.701 233 A CB -0.429 18.617 19.000 0.077 0.000 0.789 233 A HN 0.737 nan 8.150 nan 0.000 0.465 234 S N -0.517 115.142 115.700 -0.068 0.000 2.522 234 S HA 0.102 4.574 4.470 0.003 0.000 0.227 234 S C 1.360 175.811 174.600 -0.248 0.000 0.986 234 S CA 0.613 58.545 58.200 -0.445 0.000 0.929 234 S CB -0.463 62.410 63.200 -0.545 0.000 0.769 234 S HN 0.473 nan 8.310 nan 0.000 0.529 235 L N -0.121 121.016 121.223 -0.144 0.000 2.591 235 L HA 0.321 4.662 4.340 0.003 0.000 0.228 235 L C 0.389 177.250 176.870 -0.015 0.000 1.133 235 L CA 0.199 54.934 54.840 -0.175 0.000 0.880 235 L CB -0.134 41.814 42.059 -0.185 0.000 1.033 235 L HN 0.097 nan 8.230 nan 0.000 0.450 236 K N -0.759 119.626 120.400 -0.025 0.000 2.400 236 K HA 0.382 4.703 4.320 0.003 0.000 0.246 236 K C -1.939 174.260 176.600 -0.668 0.000 0.995 236 K CA -2.275 53.905 56.287 -0.178 0.000 0.840 236 K CB 1.122 33.543 32.500 -0.132 0.000 1.293 236 K HN -0.458 nan 8.250 nan 0.000 0.445 237 P HA -0.167 nan 4.420 nan 0.000 0.217 237 P C 0.226 177.173 177.300 -0.587 0.000 1.148 237 P CA 1.341 63.705 63.100 -1.226 0.000 0.828 237 P CB 0.304 31.667 31.700 -0.563 0.000 0.783 238 D N -2.096 118.124 120.400 -0.301 0.000 2.384 238 D HA -0.131 4.511 4.640 0.003 0.000 0.222 238 D C 1.403 177.681 176.300 -0.038 0.000 0.976 238 D CA 0.450 54.369 54.000 -0.134 0.000 0.915 238 D CB -0.707 40.043 40.800 -0.083 0.000 0.896 238 D HN 0.154 nan 8.370 nan 0.000 0.523 239 F N 1.123 120.963 119.950 -0.184 0.000 2.202 239 F HA -0.204 4.321 4.527 -0.003 0.000 0.301 239 F C 1.954 177.779 175.800 0.041 0.000 1.082 239 F CA 0.824 58.816 58.000 -0.014 0.000 1.313 239 F CB -0.248 38.827 39.000 0.124 0.000 1.024 239 F HN -0.181 nan 8.300 nan 0.000 0.495 240 V N 0.549 120.428 119.914 -0.058 0.000 2.490 240 V HA -0.285 3.837 4.120 0.003 0.000 0.250 240 V C 2.291 178.320 176.094 -0.109 0.000 1.061 240 V CA 2.029 64.270 62.300 -0.097 0.000 1.064 240 V CB -0.689 31.145 31.823 0.019 0.000 0.670 240 V HN 0.289 nan 8.190 nan 0.000 0.461 241 K N -0.252 120.098 120.400 -0.083 0.000 2.217 241 K HA 0.022 4.344 4.320 0.003 0.000 0.202 241 K C 1.962 178.537 176.600 -0.042 0.000 1.051 241 K CA 1.128 57.383 56.287 -0.053 0.000 0.952 241 K CB -0.128 32.345 32.500 -0.044 0.000 0.736 241 K HN 0.424 nan 8.250 nan 0.000 0.453 242 I N 0.812 121.334 120.570 -0.079 0.000 2.333 242 I HA -0.209 3.963 4.170 0.003 0.000 0.246 242 I C 2.132 178.274 176.117 0.042 0.000 1.106 242 I CA 0.972 62.254 61.300 -0.030 0.000 1.411 242 I CB -0.177 37.790 38.000 -0.055 0.000 1.082 242 I HN 0.076 nan 8.210 nan 0.000 0.420 243 I N 1.159 121.622 120.570 -0.178 0.000 2.208 243 I HA -0.288 3.884 4.170 0.003 0.000 0.245 243 I C 1.203 177.367 176.117 0.077 0.000 1.097 243 I CA 1.359 62.594 61.300 -0.107 0.000 1.363 243 I CB -0.396 37.447 38.000 -0.262 0.000 1.051 243 I HN 0.315 nan 8.210 nan 0.000 0.413 244 N N 1.209 119.922 118.700 0.021 0.000 2.346 244 N HA 0.169 4.911 4.740 0.003 0.000 0.225 244 N C 1.460 176.978 175.510 0.013 0.000 1.144 244 N CA 0.424 53.483 53.050 0.015 0.000 0.837 244 N CB 0.560 39.041 38.487 -0.011 0.000 1.069 244 N HN 0.249 nan 8.380 nan 0.000 0.487 245 A N 0.895 123.774 122.820 0.098 0.000 1.986 245 A HA -0.120 4.202 4.320 0.003 0.000 0.220 245 A C 2.059 179.599 177.584 -0.075 0.000 1.171 245 A CA 1.223 53.321 52.037 0.101 0.000 0.640 245 A CB -0.082 19.171 19.000 0.422 0.000 0.811 245 A HN 0.220 nan 8.150 nan 0.000 0.451 246 R N -0.483 119.847 120.500 -0.282 0.000 2.468 246 R HA 0.244 4.586 4.340 0.003 0.000 0.280 246 R C -0.126 176.059 176.300 -0.192 0.000 0.963 246 R CA -0.028 55.870 56.100 -0.337 0.000 1.083 246 R CB 0.368 30.267 30.300 -0.668 0.000 1.200 246 R HN 0.406 nan 8.270 nan 0.000 0.541 247 S N 0.000 115.628 115.700 -0.119 0.000 2.498 247 S HA 0.000 4.472 4.470 0.003 0.000 0.327 247 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 247 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517