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 3mk3_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.036 123.735 118.700 -0.001 0.000 2.509 2 N HA 0.820 5.560 4.740 0.000 0.000 0.287 2 N C -1.341 174.168 175.510 -0.001 0.000 1.121 2 N CA -0.696 52.354 53.050 -0.001 0.000 0.977 2 N CB 1.643 40.129 38.487 -0.001 0.000 1.167 2 N HN 0.639 nan 8.380 nan 0.000 0.476 3 I N 1.001 121.570 120.570 -0.001 0.000 2.769 3 I HA 0.353 4.523 4.170 0.000 0.000 0.298 3 I C -0.759 175.357 176.117 -0.000 0.000 1.128 3 I CA -0.972 60.328 61.300 -0.001 0.000 1.031 3 I CB 2.189 40.189 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.475 126.045 120.570 -0.000 0.000 2.382 4 I HA 0.355 4.525 4.170 0.000 0.000 0.285 4 I C -0.596 175.521 176.117 0.000 0.000 1.007 4 I CA -0.676 60.624 61.300 -0.000 0.000 1.142 4 I CB 1.113 39.112 38.000 -0.000 0.000 1.289 4 I HN 0.368 nan 8.210 nan 0.000 0.453 5 K N 5.610 126.010 120.400 0.000 0.000 2.323 5 K HA 0.774 5.094 4.320 0.000 0.000 0.259 5 K C -0.576 176.025 176.600 0.001 0.000 0.947 5 K CA -0.553 55.734 56.287 0.001 0.000 0.819 5 K CB 2.881 35.381 32.500 0.001 0.000 1.109 5 K HN 0.635 nan 8.250 nan 0.000 0.429 6 A N 2.691 125.512 122.820 0.001 0.000 2.269 6 A HA 0.381 4.701 4.320 0.000 0.000 0.327 6 A C -0.431 177.154 177.584 0.002 0.000 1.112 6 A CA -0.715 51.323 52.037 0.002 0.000 0.865 6 A CB 0.743 19.744 19.000 0.002 0.000 1.227 6 A HN 0.867 nan 8.150 nan 0.000 0.498 7 N N -0.692 118.009 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 0.000 0.000 0.297 7 N C 0.706 176.217 175.510 0.002 0.000 1.163 7 N CA -0.040 53.011 53.050 0.002 0.000 0.864 7 N CB 1.958 40.446 38.487 0.001 0.000 1.247 7 N HN 0.486 nan 8.380 nan 0.000 0.510 8 V N -0.649 119.266 119.914 0.002 0.000 3.235 8 V HA 0.342 4.462 4.120 0.000 0.000 0.259 8 V C 0.946 177.041 176.094 0.001 0.000 1.133 8 V CA 0.266 62.567 62.300 0.001 0.000 1.128 8 V CB -0.807 31.016 31.823 0.000 0.000 0.757 8 V HN 0.596 nan 8.190 nan 0.000 0.469 9 A N 0.757 123.578 122.820 0.002 0.000 2.454 9 A HA 0.749 5.069 4.320 0.000 0.000 0.260 9 A C 0.419 178.005 177.584 0.003 0.000 1.106 9 A CA 0.536 52.574 52.037 0.002 0.000 0.780 9 A CB -0.158 18.843 19.000 0.002 0.000 1.044 9 A HN 1.755 nan 8.150 nan 0.000 0.498 10 A N 4.797 127.620 122.820 0.004 0.000 2.770 10 A HA 0.585 4.905 4.320 0.000 0.000 0.295 10 A C -2.103 175.485 177.584 0.007 0.000 1.256 10 A CA -0.509 51.531 52.037 0.005 0.000 0.870 10 A CB 0.659 19.663 19.000 0.007 0.000 1.451 10 A HN 0.515 nan 8.150 nan 0.000 0.505 11 P HA -0.026 nan 4.420 nan 0.000 0.220 11 P C 0.237 177.542 177.300 0.008 0.000 1.152 11 P CA 1.065 64.169 63.100 0.007 0.000 0.812 11 P CB 0.276 31.979 31.700 0.005 0.000 0.792 12 D N 0.076 120.480 120.400 0.007 0.000 2.323 12 D HA 0.183 4.823 4.640 0.000 0.000 0.239 12 D C 0.785 177.090 176.300 0.009 0.000 1.129 12 D CA 0.225 54.229 54.000 0.006 0.000 0.865 12 D CB -0.139 40.663 40.800 0.003 0.000 0.913 12 D HN 0.166 nan 8.370 nan 0.000 0.517 13 A N 0.253 123.082 122.820 0.015 0.000 2.293 13 A HA 0.746 5.066 4.320 0.000 0.000 0.302 13 A C 0.559 178.165 177.584 0.037 0.000 1.119 13 A CA -0.528 51.523 52.037 0.023 0.000 0.823 13 A CB 0.667 19.681 19.000 0.024 0.000 1.097 13 A HN 0.197 nan 8.150 nan 0.000 0.491 14 R N 0.836 121.371 120.500 0.057 0.000 2.393 14 R HA 0.646 4.986 4.340 0.000 0.000 0.315 14 R C -1.282 175.135 176.300 0.194 0.000 0.952 14 R CA -0.432 55.732 56.100 0.107 0.000 0.842 14 R CB 0.840 31.179 30.300 0.064 0.000 1.163 14 R HN 0.962 nan 8.270 nan 0.000 0.450 15 V N 1.237 121.249 119.914 0.164 0.000 2.628 15 V HA 0.870 4.990 4.120 0.000 0.000 0.306 15 V C 0.126 176.192 176.094 -0.047 0.000 1.045 15 V CA -0.960 61.388 62.300 0.079 0.000 0.905 15 V CB 1.930 33.760 31.823 0.012 0.000 0.997 15 V HN 1.130 nan 8.190 nan 0.000 0.436 16 A N 5.465 128.122 122.820 -0.272 0.000 2.318 16 A HA 0.874 5.194 4.320 0.000 0.000 0.324 16 A C -0.744 176.660 177.584 -0.300 0.000 1.170 16 A CA -0.501 51.232 52.037 -0.507 0.000 0.810 16 A CB 0.603 18.953 19.000 -1.084 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.460 122.872 120.570 -0.264 0.000 2.354 17 I HA 0.335 4.505 4.170 0.000 0.000 0.292 17 I C 0.171 176.122 176.117 -0.276 0.000 0.989 17 I CA -0.328 60.829 61.300 -0.239 0.000 1.188 17 I CB 2.168 40.031 38.000 -0.228 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 5.045 119.450 114.554 -0.248 0.000 2.758 18 T HA 0.644 4.994 4.350 0.000 0.000 0.285 18 T C -0.347 174.187 174.700 -0.278 0.000 0.981 18 T CA -0.577 61.378 62.100 -0.241 0.000 0.965 18 T CB 1.245 70.014 68.868 -0.166 0.000 0.927 18 T HN 0.288 nan 8.240 nan 0.000 0.448 19 I N 2.399 122.736 120.570 -0.388 0.000 2.474 19 I HA 0.561 4.731 4.170 0.000 0.000 0.294 19 I C 0.378 176.402 176.117 -0.155 0.000 1.005 19 I CA -1.345 59.713 61.300 -0.404 0.000 1.113 19 I CB 1.922 39.395 38.000 -0.878 0.000 1.289 19 I HN 0.863 nan 8.210 nan 0.000 0.436 20 A N 6.248 129.055 122.820 -0.022 0.000 2.328 20 A HA 0.324 4.644 4.320 0.000 0.000 0.284 20 A C 1.186 178.954 177.584 0.306 0.000 1.160 20 A CA -0.539 51.585 52.037 0.144 0.000 0.818 20 A CB 0.326 19.397 19.000 0.118 0.000 1.087 20 A HN 0.921 nan 8.150 nan 0.000 0.504 21 R N 2.481 123.235 120.500 0.423 0.000 2.153 21 R HA 0.019 4.359 4.340 0.000 0.000 0.218 21 R C 0.101 176.623 176.300 0.369 0.000 1.072 21 R CA 0.161 56.532 56.100 0.451 0.000 0.990 21 R CB -0.169 30.301 30.300 0.284 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.900 123.942 119.950 0.154 0.000 2.602 22 F HA 0.043 4.570 4.527 0.000 0.000 0.385 22 F C 0.113 175.990 175.800 0.128 0.000 1.063 22 F CA 0.050 58.123 58.000 0.121 0.000 1.233 22 F CB -0.131 38.935 39.000 0.110 0.000 1.067 22 F HN 0.285 nan 8.300 nan 0.000 0.564 23 N N 2.617 121.664 118.700 0.579 0.000 2.882 23 N HA -0.278 4.462 4.740 0.000 0.000 0.249 23 N C 1.407 177.073 175.510 0.261 0.000 1.079 23 N CA 1.202 54.406 53.050 0.256 0.000 0.800 23 N CB -1.315 37.178 38.487 0.011 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.778 119.200 119.800 0.297 0.000 2.234 24 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 24 Q C 1.802 177.941 176.000 0.231 0.000 0.980 24 Q CA 1.519 57.488 55.803 0.276 0.000 0.869 24 Q CB -0.531 28.360 28.738 0.255 0.000 0.912 24 Q HN 0.463 nan 8.270 nan 0.000 0.436 25 F N 1.018 121.033 119.950 0.109 0.000 2.147 25 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 25 F C 1.612 177.451 175.800 0.065 0.000 1.084 25 F CA 1.713 59.759 58.000 0.076 0.000 1.268 25 F CB 0.018 39.056 39.000 0.065 0.000 1.009 25 F HN 0.111 nan 8.300 nan 0.000 0.486 26 I N -0.617 120.125 120.570 0.287 0.000 2.556 26 I HA -0.183 3.987 4.170 0.000 0.000 0.251 26 I C 1.884 178.043 176.117 0.069 0.000 1.105 26 I CA 0.447 61.846 61.300 0.163 0.000 1.436 26 I CB -0.460 37.645 38.000 0.175 0.000 1.139 26 I HN -0.007 nan 8.210 nan 0.000 0.438 27 N N 1.096 119.855 118.700 0.098 0.000 2.272 27 N HA -0.193 4.547 4.740 0.000 0.000 0.185 27 N C 1.292 176.840 175.510 0.063 0.000 1.014 27 N CA 1.251 54.341 53.050 0.066 0.000 0.870 27 N CB -0.424 38.129 38.487 0.110 0.000 0.975 27 N HN 0.318 nan 8.380 nan 0.000 0.433 28 D N 0.120 120.578 120.400 0.097 0.000 2.092 28 D HA -0.113 4.527 4.640 0.000 0.000 0.193 28 D C 1.875 178.180 176.300 0.009 0.000 0.994 28 D CA 0.958 55.009 54.000 0.085 0.000 0.828 28 D CB -0.406 40.414 40.800 0.034 0.000 0.963 28 D HN 0.105 nan 8.370 nan 0.000 0.450 29 S N -0.370 115.309 115.700 -0.035 0.000 2.382 29 S HA -0.112 4.358 4.470 0.000 0.000 0.228 29 S C 1.919 176.502 174.600 -0.030 0.000 1.027 29 S CA 0.281 58.456 58.200 -0.041 0.000 0.991 29 S CB -0.242 62.925 63.200 -0.055 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.341 122.548 121.223 -0.028 0.000 2.013 30 L HA -0.071 4.269 4.340 0.000 0.000 0.212 30 L C 2.212 179.046 176.870 -0.061 0.000 1.073 30 L CA 1.523 56.336 54.840 -0.044 0.000 0.753 30 L CB -1.059 40.968 42.059 -0.053 0.000 0.890 30 L HN 0.374 nan 8.230 nan 0.000 0.432 31 L N -0.481 120.704 121.223 -0.064 0.000 1.948 31 L HA -0.212 4.128 4.340 0.000 0.000 0.212 31 L C 2.192 179.033 176.870 -0.048 0.000 1.074 31 L CA 1.898 56.689 54.840 -0.081 0.000 0.753 31 L CB -1.262 40.751 42.059 -0.077 0.000 0.888 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 D N -0.132 120.254 120.400 -0.023 0.000 2.248 32 D HA -0.253 4.387 4.640 0.000 0.000 0.189 32 D C 2.039 178.325 176.300 -0.023 0.000 1.011 32 D CA 1.729 55.719 54.000 -0.016 0.000 0.868 32 D CB -0.881 39.911 40.800 -0.014 0.000 0.931 32 D HN 0.567 nan 8.370 nan 0.000 0.449 33 G N 0.640 109.423 108.800 -0.028 0.000 2.459 33 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 33 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 33 G C 1.748 176.630 174.900 -0.030 0.000 1.183 33 G CA 2.024 47.108 45.100 -0.026 0.000 0.776 33 G HN 0.475 nan 8.290 nan 0.000 0.552 34 A N 0.191 122.985 122.820 -0.043 0.000 1.851 34 A HA -0.026 4.294 4.320 0.000 0.000 0.216 34 A C 2.663 180.222 177.584 -0.042 0.000 1.195 34 A CA 2.616 54.623 52.037 -0.049 0.000 0.622 34 A CB -0.979 17.976 19.000 -0.074 0.000 0.831 34 A HN 0.440 nan 8.150 nan 0.000 0.444 35 V N 0.769 120.658 119.914 -0.043 0.000 2.231 35 V HA -0.372 3.748 4.120 0.000 0.000 0.250 35 V C 2.337 178.420 176.094 -0.019 0.000 1.058 35 V CA 2.797 65.078 62.300 -0.030 0.000 1.022 35 V CB -1.306 30.503 31.823 -0.022 0.000 0.640 35 V HN 0.787 nan 8.190 nan 0.000 0.445 36 D N 0.379 120.769 120.400 -0.016 0.000 2.126 36 D HA -0.231 4.409 4.640 0.000 0.000 0.190 36 D C 2.063 178.357 176.300 -0.011 0.000 1.001 36 D CA 1.940 55.933 54.000 -0.011 0.000 0.841 36 D CB -0.277 40.517 40.800 -0.010 0.000 0.949 36 D HN 0.423 nan 8.370 nan 0.000 0.446 37 A N 0.349 123.160 122.820 -0.015 0.000 1.859 37 A HA -0.207 4.113 4.320 0.000 0.000 0.218 37 A C 2.456 180.033 177.584 -0.011 0.000 1.209 37 A CA 1.869 53.899 52.037 -0.013 0.000 0.639 37 A CB -1.260 17.730 19.000 -0.017 0.000 0.835 37 A HN 0.417 nan 8.150 nan 0.000 0.450 38 L N -0.597 120.617 121.223 -0.015 0.000 1.976 38 L HA -0.296 4.044 4.340 0.000 0.000 0.223 38 L C 3.145 180.012 176.870 -0.005 0.000 1.081 38 L CA 2.578 57.411 54.840 -0.011 0.000 0.784 38 L CB -1.259 40.791 42.059 -0.016 0.000 0.896 38 L HN 0.764 nan 8.230 nan 0.000 0.438 39 T N -1.883 112.668 114.554 -0.004 0.000 2.612 39 T HA -0.291 4.059 4.350 0.000 0.000 0.259 39 T C 1.939 176.639 174.700 -0.001 0.000 1.065 39 T CA 1.348 63.447 62.100 -0.001 0.000 1.167 39 T CB -0.546 68.322 68.868 0.000 0.000 0.863 39 T HN 0.271 nan 8.240 nan 0.000 0.407 40 R N 0.424 120.923 120.500 -0.002 0.000 2.103 40 R HA -0.079 4.261 4.340 0.000 0.000 0.242 40 R C 2.317 178.616 176.300 -0.001 0.000 1.142 40 R CA 1.803 57.903 56.100 -0.001 0.000 0.960 40 R CB -0.306 29.992 30.300 -0.002 0.000 0.858 40 R HN 0.470 nan 8.270 nan 0.000 0.439 41 I N -0.584 119.985 120.570 -0.002 0.000 2.512 41 I HA 0.051 4.221 4.170 0.000 0.000 0.247 41 I C 2.259 178.375 176.117 -0.001 0.000 1.094 41 I CA 1.355 62.654 61.300 -0.002 0.000 1.427 41 I CB -1.198 36.800 38.000 -0.003 0.000 1.149 41 I HN 0.376 nan 8.210 nan 0.000 0.438 42 G N -0.482 108.318 108.800 -0.001 0.000 2.985 42 G HA2 -0.053 3.907 3.960 0.000 0.000 0.209 42 G HA3 -0.053 3.907 3.960 0.000 0.000 0.209 42 G C 0.818 175.719 174.900 0.002 0.000 1.165 42 G CA 0.107 45.208 45.100 0.000 0.000 0.776 42 G HN 0.350 nan 8.290 nan 0.000 0.541 43 Q N -1.480 118.321 119.800 0.002 0.000 2.460 43 Q HA -0.165 4.175 4.340 0.000 0.000 0.248 43 Q C 0.393 176.396 176.000 0.005 0.000 0.847 43 Q CA 0.389 56.194 55.803 0.003 0.000 1.214 43 Q CB -2.181 26.559 28.738 0.003 0.000 1.523 43 Q HN 0.276 nan 8.270 nan 0.000 0.602 44 V N 1.293 121.210 119.914 0.005 0.000 2.572 44 V HA 0.101 4.221 4.120 0.000 0.000 0.291 44 V C 0.873 176.973 176.094 0.010 0.000 1.039 44 V CA -0.129 62.176 62.300 0.009 0.000 1.055 44 V CB 1.226 33.055 31.823 0.009 0.000 0.969 44 V HN 0.026 nan 8.190 nan 0.000 0.482 45 K N 4.578 124.985 120.400 0.012 0.000 2.339 45 K HA 0.079 4.399 4.320 0.000 0.000 0.286 45 K C 0.986 177.596 176.600 0.017 0.000 1.050 45 K CA -0.141 56.153 56.287 0.013 0.000 0.956 45 K CB 0.729 33.236 32.500 0.012 0.000 0.990 45 K HN 0.847 nan 8.250 nan 0.000 0.475 46 D N 1.854 122.263 120.400 0.015 0.000 2.338 46 D HA -0.115 4.525 4.640 0.000 0.000 0.239 46 D C -0.017 176.298 176.300 0.024 0.000 1.095 46 D CA 0.223 54.233 54.000 0.017 0.000 0.888 46 D CB 0.018 40.826 40.800 0.014 0.000 0.899 46 D HN 0.565 nan 8.370 nan 0.000 0.525 47 D N -1.169 119.247 120.400 0.026 0.000 2.398 47 D HA 0.006 4.646 4.640 0.000 0.000 0.210 47 D C 0.979 177.305 176.300 0.043 0.000 1.094 47 D CA -0.360 53.659 54.000 0.032 0.000 0.839 47 D CB -0.016 40.799 40.800 0.025 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.313 119.040 118.700 0.045 0.000 2.254 48 N HA 0.170 4.910 4.740 0.000 0.000 0.190 48 N C -0.096 175.470 175.510 0.093 0.000 1.107 48 N CA 0.039 53.128 53.050 0.065 0.000 0.869 48 N CB 1.181 39.696 38.487 0.048 0.000 0.983 48 N HN 0.330 nan 8.380 nan 0.000 0.487 49 I N 1.498 122.103 120.570 0.060 0.000 2.325 49 I HA 0.089 4.259 4.170 0.000 0.000 0.291 49 I C 0.379 176.519 176.117 0.038 0.000 1.019 49 I CA -0.237 61.085 61.300 0.036 0.000 1.302 49 I CB 1.262 39.267 38.000 0.007 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.264 118.824 114.554 0.011 0.000 2.863 50 T HA 0.659 5.009 4.350 0.000 0.000 0.285 50 T C -0.803 173.834 174.700 -0.105 0.000 1.009 50 T CA -0.641 61.456 62.100 -0.005 0.000 0.989 50 T CB 1.808 70.727 68.868 0.084 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 4.106 123.976 119.914 -0.074 0.000 2.409 51 V HA 0.548 4.668 4.120 0.000 0.000 0.291 51 V C -0.498 175.519 176.094 -0.128 0.000 1.020 51 V CA -0.701 61.510 62.300 -0.150 0.000 0.848 51 V CB 1.756 33.502 31.823 -0.129 0.000 0.990 51 V HN 0.907 nan 8.190 nan 0.000 0.430 52 V N 4.453 124.242 119.914 -0.208 0.000 2.350 52 V HA 0.376 4.496 4.120 0.000 0.000 0.285 52 V C -0.832 175.183 176.094 -0.132 0.000 1.014 52 V CA -0.795 61.447 62.300 -0.097 0.000 0.831 52 V CB 1.281 33.056 31.823 -0.081 0.000 1.000 52 V HN 0.892 nan 8.190 nan 0.000 0.433 53 W N 5.130 126.423 121.300 -0.012 0.000 2.388 53 W HA 0.532 5.192 4.660 0.000 0.000 0.308 53 W C 0.308 176.833 176.519 0.009 0.000 1.263 53 W CA -0.445 56.900 57.345 0.001 0.000 1.286 53 W CB 1.031 30.496 29.460 0.008 0.000 1.294 53 W HN 0.528 nan 8.180 nan 0.000 0.493 54 V N 3.126 123.153 119.914 0.189 0.000 2.834 54 V HA 0.520 4.640 4.120 0.000 0.000 0.313 54 V C -1.503 174.709 176.094 0.196 0.000 1.060 54 V CA -2.265 60.126 62.300 0.152 0.000 0.989 54 V CB 1.565 33.438 31.823 0.083 0.000 1.041 54 V HN 0.308 nan 8.190 nan 0.000 0.459 55 P HA 0.078 nan 4.420 nan 0.000 0.210 55 P C 0.743 178.180 177.300 0.227 0.000 1.191 55 P CA 1.542 64.743 63.100 0.168 0.000 0.917 55 P CB -0.025 31.746 31.700 0.119 0.000 0.778 56 G N -1.744 107.195 108.800 0.231 0.000 2.491 56 G HA2 0.435 4.395 3.960 0.000 0.000 0.327 56 G HA3 0.435 4.395 3.960 0.000 0.000 0.327 56 G C 1.006 176.035 174.900 0.216 0.000 1.189 56 G CA 0.134 45.412 45.100 0.297 0.000 0.956 56 G HN 0.205 nan 8.290 nan 0.000 0.491 57 A N -0.370 122.561 122.820 0.185 0.000 2.015 57 A HA -0.039 4.281 4.320 0.000 0.000 0.219 57 A C 1.892 179.551 177.584 0.124 0.000 1.163 57 A CA 1.368 53.463 52.037 0.097 0.000 0.646 57 A CB -0.607 18.413 19.000 0.034 0.000 0.806 57 A HN 0.752 nan 8.150 nan 0.000 0.448 58 Y N 1.441 121.767 120.300 0.043 0.000 2.403 58 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 58 Y C 1.911 177.832 175.900 0.034 0.000 1.143 58 Y CA 1.750 59.868 58.100 0.031 0.000 1.257 58 Y CB 0.130 38.620 38.460 0.049 0.000 0.984 58 Y HN 0.442 nan 8.280 nan 0.000 0.550 59 E N -0.188 120.046 120.200 0.057 0.000 2.299 59 E HA -0.086 4.264 4.350 0.000 0.000 0.193 59 E C 2.343 178.909 176.600 -0.056 0.000 0.998 59 E CA 0.456 56.843 56.400 -0.022 0.000 0.851 59 E CB -0.583 29.155 29.700 0.063 0.000 0.795 59 E HN 0.501 nan 8.360 nan 0.000 0.492 60 L N 1.082 122.281 121.223 -0.039 0.000 2.054 60 L HA -0.233 4.107 4.340 0.000 0.000 0.220 60 L C -0.431 176.399 176.870 -0.067 0.000 1.081 60 L CA 2.064 56.871 54.840 -0.055 0.000 0.780 60 L CB -1.988 40.036 42.059 -0.058 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.219 nan 4.420 nan 0.000 0.210 61 P C 2.014 179.272 177.300 -0.071 0.000 1.189 61 P CA 1.282 64.333 63.100 -0.080 0.000 0.920 61 P CB -0.032 31.597 31.700 -0.119 0.000 0.782 62 L N -0.975 120.195 121.223 -0.088 0.000 2.010 62 L HA -0.331 4.009 4.340 0.000 0.000 0.219 62 L C 2.231 179.081 176.870 -0.034 0.000 1.077 62 L CA 2.449 57.254 54.840 -0.057 0.000 0.773 62 L CB -1.138 40.887 42.059 -0.057 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.524 122.274 122.820 -0.035 0.000 1.865 63 A HA -0.294 4.026 4.320 0.000 0.000 0.217 63 A C 2.322 179.883 177.584 -0.039 0.000 1.191 63 A CA 2.853 54.873 52.037 -0.029 0.000 0.623 63 A CB -1.178 17.803 19.000 -0.032 0.000 0.826 63 A HN 0.627 nan 8.150 nan 0.000 0.444 64 T N -1.955 112.568 114.554 -0.052 0.000 2.867 64 T HA -0.162 4.188 4.350 0.000 0.000 0.268 64 T C 1.734 176.419 174.700 -0.024 0.000 1.057 64 T CA 1.665 63.733 62.100 -0.054 0.000 1.136 64 T CB -0.361 68.472 68.868 -0.058 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.364 121.552 120.200 -0.020 0.000 2.033 65 E HA -0.171 4.179 4.350 0.000 0.000 0.199 65 E C 2.524 179.130 176.600 0.010 0.000 1.011 65 E CA 1.335 57.731 56.400 -0.006 0.000 0.815 65 E CB -0.664 29.027 29.700 -0.014 0.000 0.755 65 E HN 0.643 nan 8.360 nan 0.000 0.451 66 A N 1.319 124.145 122.820 0.010 0.000 1.884 66 A HA -0.240 4.080 4.320 0.000 0.000 0.219 66 A C 2.300 179.920 177.584 0.060 0.000 1.197 66 A CA 1.949 54.004 52.037 0.029 0.000 0.637 66 A CB -1.005 18.011 19.000 0.026 0.000 0.827 66 A HN 0.384 nan 8.150 nan 0.000 0.450 67 L N -1.237 120.022 121.223 0.060 0.000 2.083 67 L HA -0.209 4.131 4.340 0.000 0.000 0.209 67 L C 3.093 180.080 176.870 0.194 0.000 1.083 67 L CA 1.158 56.082 54.840 0.140 0.000 0.752 67 L CB -0.700 41.338 42.059 -0.035 0.000 0.899 67 L HN 0.493 nan 8.230 nan 0.000 0.433 68 A N -0.102 122.775 122.820 0.095 0.000 1.872 68 A HA -0.138 4.182 4.320 0.000 0.000 0.214 68 A C 2.312 179.936 177.584 0.065 0.000 1.187 68 A CA 1.105 53.193 52.037 0.084 0.000 0.614 68 A CB -0.246 18.779 19.000 0.043 0.000 0.826 68 A HN 0.189 nan 8.150 nan 0.000 0.442 69 K N 0.404 120.832 120.400 0.047 0.000 2.152 69 K HA -0.143 4.177 4.320 0.000 0.000 0.206 69 K C 2.284 178.902 176.600 0.030 0.000 1.048 69 K CA 1.395 57.701 56.287 0.031 0.000 0.933 69 K CB -0.696 31.817 32.500 0.023 0.000 0.721 69 K HN 0.532 nan 8.250 nan 0.000 0.447 70 S N 0.006 115.736 115.700 0.050 0.000 2.402 70 S HA -0.170 4.300 4.470 0.000 0.000 0.233 70 S C 1.675 176.269 174.600 -0.010 0.000 1.030 70 S CA 2.187 60.406 58.200 0.032 0.000 1.003 70 S CB -0.400 62.847 63.200 0.078 0.000 0.813 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 G N -0.036 108.768 108.800 0.007 0.000 2.220 71 G HA2 -0.387 3.573 3.960 0.000 0.000 0.269 71 G HA3 -0.387 3.573 3.960 0.000 0.000 0.269 71 G C 1.043 175.886 174.900 -0.095 0.000 0.977 71 G CA 1.211 46.297 45.100 -0.023 0.000 0.634 71 G HN 1.168 nan 8.290 nan 0.000 0.539 72 K N -1.042 119.229 120.400 -0.216 0.000 2.362 72 K HA 0.364 4.684 4.320 0.000 0.000 0.200 72 K C 0.784 177.015 176.600 -0.615 0.000 1.046 72 K CA 1.561 57.557 56.287 -0.484 0.000 0.952 72 K CB -0.328 31.723 32.500 -0.748 0.000 0.753 72 K HN 0.756 nan 8.250 nan 0.000 0.466 73 Y N -0.626 119.669 120.300 -0.007 0.000 2.485 73 Y HA 0.337 4.887 4.550 0.000 0.000 0.345 73 Y C 0.657 176.552 175.900 -0.009 0.000 0.998 73 Y CA -1.541 56.554 58.100 -0.009 0.000 1.059 73 Y CB 2.212 40.664 38.460 -0.013 0.000 1.234 73 Y HN 0.020 nan 8.280 nan 0.000 0.461 74 D N 1.123 121.610 120.400 0.145 0.000 2.333 74 D HA 0.321 4.961 4.640 0.000 0.000 0.208 74 D C 0.031 176.370 176.300 0.066 0.000 0.984 74 D CA 0.744 54.789 54.000 0.075 0.000 0.873 74 D CB 0.607 41.437 40.800 0.050 0.000 0.935 74 D HN 0.542 nan 8.370 nan 0.000 0.521 75 A N -0.056 122.812 122.820 0.081 0.000 2.590 75 A HA 0.461 4.781 4.320 0.000 0.000 0.294 75 A C -1.562 176.023 177.584 0.002 0.000 1.046 75 A CA -0.601 51.458 52.037 0.036 0.000 0.684 75 A CB 1.214 20.225 19.000 0.019 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.200 121.096 119.914 -0.029 0.000 2.487 76 V HA 0.546 4.666 4.120 0.000 0.000 0.298 76 V C -0.311 175.738 176.094 -0.074 0.000 1.028 76 V CA -0.662 61.587 62.300 -0.085 0.000 0.860 76 V CB 1.657 33.424 31.823 -0.093 0.000 0.991 76 V HN 0.776 nan 8.190 nan 0.000 0.427 77 V N 4.021 123.875 119.914 -0.101 0.000 2.383 77 V HA 0.666 4.786 4.120 0.000 0.000 0.275 77 V C 0.559 176.575 176.094 -0.129 0.000 1.036 77 V CA -0.378 61.864 62.300 -0.097 0.000 0.889 77 V CB 1.458 33.222 31.823 -0.098 0.000 0.985 77 V HN 0.984 nan 8.190 nan 0.000 0.459 78 A N 6.591 129.338 122.820 -0.122 0.000 2.253 78 A HA 0.775 5.095 4.320 0.000 0.000 0.316 78 A C -0.909 176.552 177.584 -0.205 0.000 1.327 78 A CA -0.374 51.571 52.037 -0.154 0.000 0.917 78 A CB 0.234 19.161 19.000 -0.121 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.351 123.450 121.223 -0.207 0.000 2.322 79 L HA 0.869 5.209 4.340 0.000 0.000 0.281 79 L C 0.597 177.357 176.870 -0.183 0.000 1.014 79 L CA 0.192 54.909 54.840 -0.206 0.000 0.815 79 L CB 1.493 43.430 42.059 -0.203 0.000 1.247 79 L HN 0.944 nan 8.230 nan 0.000 0.421 80 G N 1.037 109.732 108.800 -0.174 0.000 2.466 80 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 80 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 80 G C -1.587 173.248 174.900 -0.109 0.000 1.460 80 G CA -0.445 44.586 45.100 -0.116 0.000 0.791 80 G HN 0.366 nan 8.290 nan 0.000 0.505 81 T N -0.138 114.376 114.554 -0.066 0.000 2.861 81 T HA 0.613 4.963 4.350 0.000 0.000 0.287 81 T C -0.854 173.805 174.700 -0.068 0.000 1.003 81 T CA -0.341 61.727 62.100 -0.054 0.000 0.977 81 T CB 1.785 70.641 68.868 -0.021 0.000 0.996 81 T HN 0.663 nan 8.240 nan 0.000 0.448 82 V N 5.084 124.987 119.914 -0.018 0.000 2.398 82 V HA 0.462 4.582 4.120 0.000 0.000 0.282 82 V C -0.352 175.855 176.094 0.187 0.000 1.014 82 V CA -0.723 61.591 62.300 0.023 0.000 0.838 82 V CB 0.989 32.798 31.823 -0.024 0.000 1.018 82 V HN 0.780 nan 8.190 nan 0.000 0.432 83 I N 3.808 124.445 120.570 0.111 0.000 2.385 83 I HA 0.492 4.662 4.170 0.000 0.000 0.294 83 I C 0.679 176.854 176.117 0.096 0.000 0.988 83 I CA -0.609 60.744 61.300 0.089 0.000 1.265 83 I CB 1.375 39.373 38.000 -0.004 0.000 1.388 83 I HN 0.552 nan 8.210 nan 0.000 0.480 84 R N 3.783 124.169 120.500 -0.190 0.000 2.537 84 R HA 0.371 4.711 4.340 0.000 0.000 0.280 84 R C 0.141 176.352 176.300 -0.147 0.000 1.058 84 R CA 0.115 55.951 56.100 -0.440 0.000 1.057 84 R CB 0.696 30.437 30.300 -0.932 0.000 0.973 84 R HN 0.880 nan 8.270 nan 0.000 0.438 85 G N 1.265 110.047 108.800 -0.031 0.000 2.990 85 G HA2 0.321 4.281 3.960 0.000 0.000 0.208 85 G HA3 0.321 4.281 3.960 0.000 0.000 0.208 85 G C 0.545 175.441 174.900 -0.006 0.000 1.334 85 G CA -0.313 44.791 45.100 0.006 0.000 1.024 85 G HN 0.680 nan 8.290 nan 0.000 0.574 86 G N -1.144 107.665 108.800 0.015 0.000 2.484 86 G HA2 0.259 4.219 3.960 0.000 0.000 0.218 86 G HA3 0.259 4.219 3.960 0.000 0.000 0.218 86 G C 0.971 175.889 174.900 0.030 0.000 1.130 86 G CA 1.713 46.819 45.100 0.011 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.767 110.826 114.554 0.065 0.000 2.938 87 T HA 0.630 4.980 4.350 0.000 0.000 0.285 87 T C 1.035 175.815 174.700 0.133 0.000 1.028 87 T CA 0.069 62.227 62.100 0.096 0.000 1.005 87 T CB 1.945 70.882 68.868 0.115 0.000 1.157 87 T HN 0.195 nan 8.240 nan 0.000 0.550 88 A N -0.515 122.391 122.820 0.143 0.000 2.276 88 A HA 0.094 4.414 4.320 0.000 0.000 0.212 88 A C 1.802 179.469 177.584 0.140 0.000 1.230 88 A CA 0.241 52.342 52.037 0.108 0.000 0.844 88 A CB -1.444 17.587 19.000 0.051 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.737 118.426 119.070 0.154 0.000 2.387 89 H HA -0.229 4.327 4.556 0.000 0.000 0.299 89 H C 1.731 177.131 175.328 0.120 0.000 1.099 89 H CA 2.147 58.300 56.048 0.176 0.000 1.315 89 H CB -0.230 29.612 29.762 0.134 0.000 1.380 89 H HN 0.623 nan 8.280 nan 0.000 0.513 90 F N 1.924 121.888 119.950 0.022 0.000 2.115 90 F HA -0.256 4.271 4.527 0.000 0.000 0.300 90 F C 2.426 178.139 175.800 -0.145 0.000 1.092 90 F CA 2.135 60.101 58.000 -0.056 0.000 1.245 90 F CB -0.281 38.703 39.000 -0.026 0.000 0.995 90 F HN 0.151 nan 8.300 nan 0.000 0.481 91 E N -0.490 119.565 120.200 -0.241 0.000 2.051 91 E HA -0.221 4.129 4.350 0.000 0.000 0.192 91 E C 1.937 178.225 176.600 -0.519 0.000 0.991 91 E CA 2.086 58.197 56.400 -0.483 0.000 0.799 91 E CB -0.491 28.854 29.700 -0.591 0.000 0.748 91 E HN 0.631 nan 8.360 nan 0.000 0.449 92 Y N -1.161 119.022 120.300 -0.195 0.000 2.365 92 Y HA -0.015 4.535 4.550 0.000 0.000 0.293 92 Y C 2.094 177.889 175.900 -0.176 0.000 1.119 92 Y CA 0.393 58.395 58.100 -0.164 0.000 1.203 92 Y CB -0.445 37.922 38.460 -0.154 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.044 119.843 119.914 -0.192 0.000 2.229 93 V HA -0.298 3.822 4.120 0.000 0.000 0.243 93 V C 2.570 178.624 176.094 -0.066 0.000 1.042 93 V CA 1.947 64.175 62.300 -0.121 0.000 1.000 93 V CB -1.417 30.264 31.823 -0.237 0.000 0.637 93 V HN 0.390 nan 8.190 nan 0.000 0.446 94 A N 0.329 122.991 122.820 -0.265 0.000 1.978 94 A HA -0.119 4.201 4.320 0.000 0.000 0.220 94 A C 2.288 179.813 177.584 -0.099 0.000 1.170 94 A CA 2.122 54.025 52.037 -0.223 0.000 0.636 94 A CB -1.160 17.530 19.000 -0.517 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.448 95 G N -0.635 108.095 108.800 -0.117 0.000 2.454 95 G HA2 0.114 4.074 3.960 0.000 0.000 0.214 95 G HA3 0.114 4.074 3.960 0.000 0.000 0.214 95 G C 1.522 176.439 174.900 0.028 0.000 1.217 95 G CA 0.922 45.995 45.100 -0.044 0.000 0.799 95 G HN 0.747 nan 8.290 nan 0.000 0.538 96 G N 0.548 109.409 108.800 0.101 0.000 2.564 96 G HA2 0.158 4.118 3.960 0.000 0.000 0.216 96 G HA3 0.158 4.118 3.960 0.000 0.000 0.216 96 G C 1.605 176.529 174.900 0.040 0.000 1.124 96 G CA 1.503 46.675 45.100 0.120 0.000 0.764 96 G HN 0.688 nan 8.290 nan 0.000 0.550 97 A N 0.214 123.074 122.820 0.066 0.000 1.920 97 A HA 0.249 4.569 4.320 0.000 0.000 0.209 97 A C 2.521 180.191 177.584 0.143 0.000 1.229 97 A CA 1.532 53.609 52.037 0.067 0.000 0.671 97 A CB -0.662 18.389 19.000 0.085 0.000 0.886 97 A HN 0.373 nan 8.150 nan 0.000 0.461 98 S N 0.655 116.452 115.700 0.163 0.000 2.359 98 S HA -0.242 4.228 4.470 0.000 0.000 0.224 98 S C 1.744 176.320 174.600 -0.040 0.000 1.035 98 S CA 2.148 60.376 58.200 0.046 0.000 1.018 98 S CB -0.641 62.446 63.200 -0.189 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.273 118.954 118.700 -0.032 0.000 2.250 99 N HA 0.096 4.836 4.740 0.000 0.000 0.181 99 N C 2.034 177.530 175.510 -0.023 0.000 1.017 99 N CA 0.711 53.738 53.050 -0.038 0.000 0.866 99 N CB -0.558 37.913 38.487 -0.026 0.000 0.985 99 N HN 0.498 nan 8.380 nan 0.000 0.429 100 G N 1.646 110.435 108.800 -0.019 0.000 2.491 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 100 G C 1.435 176.324 174.900 -0.019 0.000 1.180 100 G CA 0.640 45.718 45.100 -0.036 0.000 0.774 100 G HN 0.125 nan 8.290 nan 0.000 0.562 101 L N 0.681 121.912 121.223 0.013 0.000 2.017 101 L HA -0.089 4.251 4.340 0.000 0.000 0.208 101 L C 3.463 180.345 176.870 0.021 0.000 1.073 101 L CA 1.146 56.008 54.840 0.036 0.000 0.745 101 L CB -0.471 41.660 42.059 0.120 0.000 0.894 101 L HN 0.323 nan 8.230 nan 0.000 0.432 102 A N -1.033 121.789 122.820 0.002 0.000 1.902 102 A HA -0.248 4.072 4.320 0.000 0.000 0.217 102 A C 2.535 180.108 177.584 -0.019 0.000 1.181 102 A CA 2.131 54.154 52.037 -0.023 0.000 0.623 102 A CB -0.712 18.248 19.000 -0.066 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.443 103 S N -0.668 115.020 115.700 -0.019 0.000 2.348 103 S HA -0.141 4.329 4.470 0.000 0.000 0.221 103 S C 1.943 176.536 174.600 -0.011 0.000 1.033 103 S CA 1.628 59.818 58.200 -0.017 0.000 1.010 103 S CB -0.604 62.585 63.200 -0.018 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.441 122.349 119.914 -0.010 0.000 2.250 104 V HA -0.292 3.828 4.120 0.000 0.000 0.250 104 V C 2.848 178.942 176.094 -0.001 0.000 1.060 104 V CA 2.175 64.471 62.300 -0.007 0.000 1.030 104 V CB -1.465 30.353 31.823 -0.009 0.000 0.643 104 V HN 0.646 nan 8.190 nan 0.000 0.445 105 A N -0.861 121.959 122.820 0.001 0.000 1.883 105 A HA -0.345 3.975 4.320 0.000 0.000 0.217 105 A C 2.269 179.853 177.584 0.000 0.000 1.186 105 A CA 2.339 54.378 52.037 0.003 0.000 0.624 105 A CB -0.621 18.382 19.000 0.005 0.000 0.822 105 A HN 0.670 nan 8.150 nan 0.000 0.444 106 Q N -0.727 119.071 119.800 -0.005 0.000 2.167 106 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 106 Q C 1.011 177.009 176.000 -0.004 0.000 0.970 106 Q CA 1.836 57.635 55.803 -0.006 0.000 0.855 106 Q CB -0.113 28.619 28.738 -0.011 0.000 0.911 106 Q HN 0.625 nan 8.270 nan 0.000 0.438 107 D N -0.156 120.242 120.400 -0.003 0.000 2.162 107 D HA -0.089 4.551 4.640 0.000 0.000 0.205 107 D C 2.005 178.305 176.300 0.001 0.000 0.964 107 D CA 1.493 55.492 54.000 -0.002 0.000 0.847 107 D CB -0.226 40.573 40.800 -0.003 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.507 115.196 115.700 0.004 0.000 2.527 108 S HA 0.168 4.638 4.470 0.000 0.000 0.222 108 S C 1.916 176.521 174.600 0.009 0.000 0.985 108 S CA 0.979 59.184 58.200 0.008 0.000 0.921 108 S CB -0.030 63.178 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.510 109.314 108.800 0.006 0.000 2.196 109 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 109 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 109 G C 0.152 175.058 174.900 0.010 0.000 0.975 109 G CA 0.410 45.514 45.100 0.006 0.000 0.648 109 G HN 0.793 nan 8.290 nan 0.000 0.538 110 V N 1.955 121.878 119.914 0.015 0.000 2.583 110 V HA 0.409 4.529 4.120 0.000 0.000 0.287 110 V C -1.516 174.587 176.094 0.016 0.000 1.051 110 V CA -1.406 60.906 62.300 0.021 0.000 1.010 110 V CB 1.348 33.191 31.823 0.033 0.000 0.988 110 V HN 0.100 nan 8.190 nan 0.000 0.478 111 P HA 0.205 nan 4.420 nan 0.000 0.271 111 P C -0.831 176.476 177.300 0.011 0.000 1.220 111 P CA 0.057 63.164 63.100 0.013 0.000 0.768 111 P CB 0.597 32.304 31.700 0.012 0.000 0.848 112 V N 3.216 123.139 119.914 0.015 0.000 2.448 112 V HA 0.611 4.731 4.120 0.000 0.000 0.295 112 V C 0.257 176.373 176.094 0.038 0.000 1.025 112 V CA -0.906 61.404 62.300 0.017 0.000 0.859 112 V CB 1.547 33.383 31.823 0.021 0.000 0.988 112 V HN 0.586 nan 8.190 nan 0.000 0.431 113 A N 4.396 127.231 122.820 0.025 0.000 2.289 113 A HA 0.664 4.984 4.320 0.000 0.000 0.298 113 A C -0.689 176.937 177.584 0.071 0.000 1.208 113 A CA -0.300 51.763 52.037 0.042 0.000 0.845 113 A CB 0.135 19.137 19.000 0.002 0.000 1.125 113 A HN 0.790 nan 8.150 nan 0.000 0.517 114 F N 3.730 123.658 119.950 -0.035 0.000 2.567 114 F HA 0.479 5.006 4.527 -0.000 0.000 0.352 114 F C 1.035 176.815 175.800 -0.033 0.000 1.229 114 F CA -0.291 57.687 58.000 -0.036 0.000 1.228 114 F CB 0.341 39.322 39.000 -0.031 0.000 1.568 114 F HN 0.509 nan 8.300 nan 0.000 0.634 115 G N 5.076 113.687 108.800 -0.315 0.000 4.464 115 G HA2 0.447 4.407 3.960 0.000 0.000 0.297 115 G HA3 0.447 4.407 3.960 0.000 0.000 0.297 115 G C -1.166 173.482 174.900 -0.420 0.000 1.342 115 G CA -0.295 44.641 45.100 -0.273 0.000 1.335 115 G HN 0.344 nan 8.290 nan 0.000 0.609 116 V N 1.667 121.113 119.914 -0.781 0.000 2.357 116 V HA 0.382 4.502 4.120 0.000 0.000 0.284 116 V C 0.350 176.248 176.094 -0.327 0.000 1.018 116 V CA -0.964 60.958 62.300 -0.630 0.000 0.841 116 V CB 1.467 32.754 31.823 -0.893 0.000 0.991 116 V HN 0.288 nan 8.190 nan 0.000 0.437 117 L N 4.645 125.779 121.223 -0.148 0.000 2.416 117 L HA 0.441 4.781 4.340 0.000 0.000 0.272 117 L C 0.481 177.370 176.870 0.031 0.000 1.161 117 L CA 0.188 55.011 54.840 -0.028 0.000 0.845 117 L CB 1.093 43.146 42.059 -0.010 0.000 1.119 117 L HN 0.825 nan 8.230 nan 0.000 0.464 118 T N -1.464 113.156 114.554 0.110 0.000 3.226 118 T HA 0.353 4.703 4.350 0.000 0.000 0.378 118 T C -0.060 174.785 174.700 0.242 0.000 1.380 118 T CA -0.835 61.397 62.100 0.221 0.000 1.396 118 T CB 0.622 69.622 68.868 0.220 0.000 1.044 118 T HN 0.675 nan 8.240 nan 0.000 0.586 119 T N -0.847 113.814 114.554 0.178 0.000 2.938 119 T HA 0.579 4.929 4.350 0.000 0.000 0.285 119 T C 0.552 175.214 174.700 -0.062 0.000 1.028 119 T CA -0.842 61.291 62.100 0.057 0.000 1.005 119 T CB 1.888 70.774 68.868 0.029 0.000 1.157 119 T HN 0.129 nan 8.240 nan 0.000 0.550 120 E N 0.307 120.446 120.200 -0.102 0.000 2.307 120 E HA 0.173 4.523 4.350 0.000 0.000 0.195 120 E C 0.809 177.337 176.600 -0.121 0.000 0.975 120 E CA 0.376 56.670 56.400 -0.177 0.000 0.878 120 E CB 0.339 29.957 29.700 -0.138 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.676 114.984 115.700 -0.067 0.000 2.588 121 S HA 0.379 4.849 4.470 0.000 0.000 0.275 121 S C 0.776 175.361 174.600 -0.026 0.000 1.130 121 S CA -0.711 57.461 58.200 -0.048 0.000 0.855 121 S CB 1.064 64.241 63.200 -0.039 0.000 1.116 121 S HN -0.152 nan 8.310 nan 0.000 0.472 122 I N 1.225 121.779 120.570 -0.025 0.000 2.208 122 I HA -0.089 4.081 4.170 0.000 0.000 0.245 122 I C 2.678 178.797 176.117 0.002 0.000 1.097 122 I CA 1.851 63.142 61.300 -0.015 0.000 1.363 122 I CB -0.909 37.068 38.000 -0.038 0.000 1.051 122 I HN 0.961 nan 8.210 nan 0.000 0.413 123 E N 1.187 121.383 120.200 -0.005 0.000 2.065 123 E HA -0.304 4.046 4.350 0.000 0.000 0.201 123 E C 2.156 178.763 176.600 0.013 0.000 1.016 123 E CA 1.993 58.396 56.400 0.004 0.000 0.818 123 E CB -0.320 29.378 29.700 -0.004 0.000 0.749 123 E HN 0.586 nan 8.360 nan 0.000 0.453 124 Q N -0.453 119.351 119.800 0.006 0.000 2.079 124 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 124 Q C 2.283 178.296 176.000 0.021 0.000 0.974 124 Q CA 1.334 57.143 55.803 0.011 0.000 0.840 124 Q CB -0.255 28.485 28.738 0.003 0.000 0.898 124 Q HN 0.449 nan 8.270 nan 0.000 0.430 125 A N 1.434 124.269 122.820 0.025 0.000 1.883 125 A HA -0.200 4.120 4.320 0.000 0.000 0.217 125 A C 2.022 179.635 177.584 0.048 0.000 1.186 125 A CA 1.352 53.411 52.037 0.036 0.000 0.624 125 A CB -0.701 18.323 19.000 0.041 0.000 0.822 125 A HN 0.311 nan 8.150 nan 0.000 0.444 126 I N -0.017 120.590 120.570 0.061 0.000 2.335 126 I HA -0.248 3.922 4.170 0.000 0.000 0.251 126 I C 2.149 178.294 176.117 0.048 0.000 1.129 126 I CA 1.647 62.992 61.300 0.076 0.000 1.402 126 I CB -1.599 36.454 38.000 0.089 0.000 1.069 126 I HN 0.484 nan 8.210 nan 0.000 0.424 127 E N 0.772 120.993 120.200 0.035 0.000 2.204 127 E HA -0.149 4.201 4.350 0.000 0.000 0.194 127 E C 1.985 178.597 176.600 0.021 0.000 0.989 127 E CA 0.781 57.195 56.400 0.025 0.000 0.824 127 E CB 0.028 29.740 29.700 0.019 0.000 0.756 127 E HN 0.486 nan 8.360 nan 0.000 0.477 128 R N -0.516 119.997 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 0.000 0.000 0.227 128 R C 0.858 177.164 176.300 0.010 0.000 0.905 128 R CA 0.225 56.335 56.100 0.015 0.000 1.067 128 R CB 0.843 31.153 30.300 0.017 0.000 1.078 128 R HN -0.077 nan 8.270 nan 0.000 0.516 129 A N 0.625 123.454 122.820 0.015 0.000 2.684 129 A HA 0.443 4.763 4.320 0.000 0.000 0.288 129 A C 0.749 178.335 177.584 0.002 0.000 1.337 129 A CA 0.236 52.278 52.037 0.008 0.000 0.946 129 A CB 0.006 19.019 19.000 0.022 0.000 1.093 129 A HN 0.301 nan 8.150 nan 0.000 0.543 130 G N -0.724 108.078 108.800 0.003 0.000 2.245 130 G HA2 -0.021 3.939 3.960 0.000 0.000 0.130 130 G HA3 -0.021 3.939 3.960 0.000 0.000 0.130 130 G C 0.252 175.155 174.900 0.005 0.000 1.040 130 G CA 0.583 45.683 45.100 -0.001 0.000 0.713 130 G HN 1.368 nan 8.290 nan 0.000 0.488 131 T N -3.185 111.375 114.554 0.010 0.000 2.213 131 T HA 0.497 4.847 4.350 0.000 0.000 0.184 131 T C 1.575 176.281 174.700 0.010 0.000 0.716 131 T CA 0.688 62.795 62.100 0.012 0.000 1.296 131 T CB 0.382 69.261 68.868 0.018 0.000 2.422 131 T HN 0.059 nan 8.240 nan 0.000 0.446 132 K N 1.440 121.847 120.400 0.012 0.000 2.059 132 K HA -0.011 4.309 4.320 0.000 0.000 0.212 132 K C 1.816 178.421 176.600 0.009 0.000 1.050 132 K CA 1.739 58.032 56.287 0.010 0.000 0.927 132 K CB -0.565 31.941 32.500 0.011 0.000 0.714 132 K HN 0.591 nan 8.250 nan 0.000 0.447 133 A N 1.109 123.935 122.820 0.011 0.000 2.797 133 A HA 0.421 4.741 4.320 0.000 0.000 0.287 133 A C 0.685 178.274 177.584 0.009 0.000 1.369 133 A CA 0.325 52.368 52.037 0.010 0.000 0.968 133 A CB -0.712 18.296 19.000 0.013 0.000 1.069 133 A HN 0.430 nan 8.150 nan 0.000 0.571 134 G N 0.419 109.223 108.800 0.006 0.000 2.569 134 G HA2 -0.253 3.707 3.960 0.000 0.000 0.259 134 G HA3 -0.253 3.707 3.960 0.000 0.000 0.259 134 G C -0.219 174.682 174.900 0.001 0.000 1.263 134 G CA 0.055 45.157 45.100 0.003 0.000 0.928 134 G HN 0.851 nan 8.290 nan 0.000 0.572 135 N N 0.403 119.101 118.700 -0.003 0.000 2.609 135 N HA 0.265 5.005 4.740 0.000 0.000 0.268 135 N C 1.080 176.581 175.510 -0.014 0.000 1.106 135 N CA -0.485 52.559 53.050 -0.009 0.000 0.823 135 N CB 1.177 39.657 38.487 -0.013 0.000 1.263 135 N HN 0.559 nan 8.380 nan 0.000 0.533 136 K N 1.101 121.491 120.400 -0.016 0.000 2.281 136 K HA -0.090 4.230 4.320 0.000 0.000 0.203 136 K C 1.486 178.062 176.600 -0.040 0.000 1.046 136 K CA 1.129 57.403 56.287 -0.022 0.000 0.938 136 K CB 0.090 32.575 32.500 -0.025 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.458 137 G N 1.168 109.940 108.800 -0.046 0.000 2.484 137 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 137 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 137 G C 1.611 176.482 174.900 -0.047 0.000 1.219 137 G CA 1.045 46.110 45.100 -0.059 0.000 0.791 137 G HN 0.362 nan 8.290 nan 0.000 0.550 138 A N 0.503 123.303 122.820 -0.034 0.000 1.972 138 A HA -0.050 4.270 4.320 0.000 0.000 0.219 138 A C 2.179 179.751 177.584 -0.020 0.000 1.169 138 A CA 2.109 54.130 52.037 -0.026 0.000 0.635 138 A CB -0.446 18.542 19.000 -0.019 0.000 0.810 138 A HN 0.547 nan 8.150 nan 0.000 0.446 139 E N -0.116 120.074 120.200 -0.017 0.000 2.072 139 E HA -0.079 4.271 4.350 0.000 0.000 0.191 139 E C 2.087 178.683 176.600 -0.008 0.000 0.985 139 E CA 0.940 57.336 56.400 -0.008 0.000 0.801 139 E CB -0.248 29.451 29.700 -0.001 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.269 124.078 122.820 -0.018 0.000 1.930 140 A HA -0.026 4.294 4.320 0.000 0.000 0.217 140 A C 2.400 179.970 177.584 -0.022 0.000 1.175 140 A CA 1.570 53.596 52.037 -0.018 0.000 0.627 140 A CB -0.697 18.276 19.000 -0.044 0.000 0.815 140 A HN 0.413 nan 8.150 nan 0.000 0.443 141 A N -0.480 122.321 122.820 -0.032 0.000 1.883 141 A HA -0.066 4.254 4.320 0.000 0.000 0.217 141 A C 2.024 179.598 177.584 -0.017 0.000 1.186 141 A CA 1.816 53.835 52.037 -0.031 0.000 0.624 141 A CB -0.553 18.426 19.000 -0.035 0.000 0.822 141 A HN 0.394 nan 8.150 nan 0.000 0.444 142 L N 0.351 121.567 121.223 -0.012 0.000 2.056 142 L HA -0.122 4.218 4.340 0.000 0.000 0.207 142 L C 3.001 179.870 176.870 -0.002 0.000 1.078 142 L CA 2.561 57.398 54.840 -0.006 0.000 0.749 142 L CB -1.365 40.692 42.059 -0.004 0.000 0.901 142 L HN 0.665 nan 8.230 nan 0.000 0.433 143 T N -3.511 111.044 114.554 0.001 0.000 2.881 143 T HA -0.133 4.217 4.350 0.000 0.000 0.270 143 T C 1.896 176.600 174.700 0.006 0.000 1.068 143 T CA 0.982 63.086 62.100 0.006 0.000 1.131 143 T CB -0.497 68.379 68.868 0.014 0.000 0.871 143 T HN 0.242 nan 8.240 nan 0.000 0.479 144 A N 2.302 125.123 122.820 0.001 0.000 1.835 144 A HA 0.126 4.446 4.320 0.000 0.000 0.215 144 A C 2.430 180.015 177.584 0.002 0.000 1.199 144 A CA 1.527 53.564 52.037 -0.000 0.000 0.615 144 A CB -1.055 17.938 19.000 -0.010 0.000 0.838 144 A HN 0.514 nan 8.150 nan 0.000 0.444 145 L N -0.786 120.437 121.223 0.000 0.000 1.978 145 L HA -0.301 4.039 4.340 0.000 0.000 0.218 145 L C 2.734 179.606 176.870 0.004 0.000 1.075 145 L CA 2.244 57.086 54.840 0.003 0.000 0.767 145 L CB -0.829 41.231 42.059 0.001 0.000 0.890 145 L HN 0.628 nan 8.230 nan 0.000 0.434 146 E N -0.275 119.927 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 0.000 0.000 0.199 146 E C 2.350 178.953 176.600 0.004 0.000 1.008 146 E CA 1.521 57.923 56.400 0.003 0.000 0.810 146 E CB 0.033 29.735 29.700 0.003 0.000 0.739 146 E HN 0.292 nan 8.360 nan 0.000 0.456 147 M N 0.361 119.964 119.600 0.005 0.000 2.108 147 M HA -0.160 4.320 4.480 0.000 0.000 0.261 147 M C 2.311 178.615 176.300 0.007 0.000 1.066 147 M CA 1.242 56.545 55.300 0.006 0.000 1.107 147 M CB -0.794 31.810 32.600 0.007 0.000 1.356 147 M HN 0.259 nan 8.290 nan 0.000 0.406 148 I N 0.551 121.125 120.570 0.008 0.000 2.118 148 I HA -0.390 3.780 4.170 0.000 0.000 0.241 148 I C 1.957 178.078 176.117 0.007 0.000 1.070 148 I CA 1.416 62.721 61.300 0.009 0.000 1.327 148 I CB -0.638 37.369 38.000 0.011 0.000 1.034 148 I HN 0.330 nan 8.210 nan 0.000 0.405 149 N N 0.343 119.047 118.700 0.006 0.000 2.142 149 N HA -0.104 4.636 4.740 0.000 0.000 0.186 149 N C 1.867 177.379 175.510 0.003 0.000 1.023 149 N CA 1.016 54.068 53.050 0.004 0.000 0.852 149 N CB -0.623 37.866 38.487 0.003 0.000 0.998 149 N HN 0.146 nan 8.380 nan 0.000 0.424 150 V N 1.573 121.489 119.914 0.003 0.000 2.332 150 V HA -0.207 3.913 4.120 0.000 0.000 0.248 150 V C 2.322 178.417 176.094 0.002 0.000 1.055 150 V CA 1.341 63.642 62.300 0.002 0.000 1.038 150 V CB -0.564 31.261 31.823 0.002 0.000 0.651 150 V HN 0.235 nan 8.190 nan 0.000 0.450 151 L N -0.346 120.879 121.223 0.003 0.000 1.973 151 L HA -0.190 4.150 4.340 0.000 0.000 0.208 151 L C 2.602 179.473 176.870 0.003 0.000 1.073 151 L CA 2.084 56.926 54.840 0.003 0.000 0.746 151 L CB -0.714 41.347 42.059 0.005 0.000 0.891 151 L HN 0.258 nan 8.230 nan 0.000 0.433 152 K N 0.643 121.045 120.400 0.003 0.000 2.207 152 K HA -0.242 4.078 4.320 0.000 0.000 0.208 152 K C 1.394 177.995 176.600 0.001 0.000 1.046 152 K CA 1.595 57.883 56.287 0.002 0.000 0.929 152 K CB -0.143 32.359 32.500 0.003 0.000 0.720 152 K HN 0.338 nan 8.250 nan 0.000 0.463 153 A N 1.110 123.931 122.820 0.001 0.000 2.324 153 A HA 0.243 4.563 4.320 0.000 0.000 0.240 153 A C 0.153 177.737 177.584 0.000 0.000 1.347 153 A CA -0.029 52.008 52.037 0.001 0.000 1.036 153 A CB -0.772 18.228 19.000 0.001 0.000 0.917 153 A HN 0.382 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494