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 1l62_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGEDG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.722 176.300 -0.963 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.928 0.000 0.988 1 M CB 0.000 31.690 32.600 -1.517 0.000 1.302 2 N N 1.848 120.093 118.700 -0.757 0.000 2.934 2 N HA 0.494 5.234 4.740 -0.001 0.000 0.253 2 N C -0.115 175.231 175.510 -0.274 0.000 1.466 2 N CA -0.727 52.107 53.050 -0.360 0.000 0.858 2 N CB 0.360 38.798 38.487 -0.081 0.000 1.459 2 N HN 0.619 nan 8.380 nan 0.000 0.532 3 I N -0.275 120.259 120.570 -0.061 0.000 2.264 3 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 3 I C 1.150 177.128 176.117 -0.231 0.000 1.111 3 I CA 1.443 62.660 61.300 -0.138 0.000 1.382 3 I CB -0.509 37.383 38.000 -0.180 0.000 1.060 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.940 120.808 119.950 -0.136 0.000 2.102 4 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 4 F C 2.513 178.346 175.800 0.055 0.000 1.105 4 F CA 1.913 59.878 58.000 -0.059 0.000 1.239 4 F CB -0.701 38.245 39.000 -0.090 0.000 0.991 4 F HN 0.117 nan 8.300 nan 0.000 0.474 5 E N -0.280 119.978 120.200 0.097 0.000 2.150 5 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 5 E C 2.184 178.722 176.600 -0.102 0.000 0.985 5 E CA 1.018 57.409 56.400 -0.014 0.000 0.814 5 E CB -0.235 29.385 29.700 -0.133 0.000 0.752 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 M N 0.691 120.150 119.600 -0.234 0.000 2.067 6 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 6 M C 2.094 178.300 176.300 -0.156 0.000 1.069 6 M CA 1.536 56.610 55.300 -0.377 0.000 1.117 6 M CB 0.001 32.334 32.600 -0.446 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.169 120.993 121.223 -0.101 0.000 2.131 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 7 L C 2.605 179.434 176.870 -0.069 0.000 1.092 7 L CA 1.134 55.919 54.840 -0.091 0.000 0.759 7 L CB -0.578 41.358 42.059 -0.205 0.000 0.903 7 L HN 0.354 nan 8.230 nan 0.000 0.435 8 R N 0.677 121.168 120.500 -0.014 0.000 2.120 8 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 8 R C 1.990 178.266 176.300 -0.041 0.000 1.123 8 R CA 1.490 57.529 56.100 -0.101 0.000 0.975 8 R CB -0.371 29.916 30.300 -0.022 0.000 0.866 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 I N 0.315 120.898 120.570 0.022 0.000 2.286 9 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 9 I C 1.373 177.546 176.117 0.094 0.000 1.104 9 I CA 1.328 62.675 61.300 0.079 0.000 1.397 9 I CB -0.188 37.922 38.000 0.182 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.402 120.878 120.400 0.127 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 2.013 178.365 176.300 0.087 0.000 0.969 10 D CA 1.060 55.139 54.000 0.132 0.000 0.842 10 D CB -0.002 40.911 40.800 0.189 0.000 0.957 10 D HN 0.341 nan 8.370 nan 0.000 0.484 11 E N -0.077 120.151 120.200 0.047 0.000 2.389 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.199 11 E C 1.362 177.971 176.600 0.015 0.000 0.978 11 E CA 0.455 56.896 56.400 0.068 0.000 0.912 11 E CB 0.895 30.642 29.700 0.078 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.665 110.440 108.800 -0.041 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.943 173.900 174.900 -0.096 0.000 1.364 12 G CA -0.125 44.931 45.100 -0.073 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.241 120.922 121.223 -0.100 0.000 2.470 13 L HA 0.876 5.216 4.340 -0.001 0.000 0.268 13 L C -0.188 176.632 176.870 -0.083 0.000 0.964 13 L CA -0.629 54.166 54.840 -0.076 0.000 0.839 13 L CB 1.788 43.808 42.059 -0.066 0.000 1.276 13 L HN 0.812 nan 8.230 nan 0.000 0.403 14 R N 5.544 126.019 120.500 -0.041 0.000 2.538 14 R HA 0.473 4.812 4.340 -0.001 0.000 0.292 14 R C -0.083 176.266 176.300 0.082 0.000 1.008 14 R CA -0.694 55.382 56.100 -0.041 0.000 0.896 14 R CB 1.883 32.039 30.300 -0.240 0.000 1.187 14 R HN 0.722 nan 8.270 nan 0.000 0.440 15 L N 1.389 122.645 121.223 0.056 0.000 2.592 15 L HA 0.164 4.504 4.340 -0.001 0.000 0.227 15 L C 0.449 177.372 176.870 0.087 0.000 1.127 15 L CA 0.462 55.343 54.840 0.068 0.000 0.884 15 L CB -0.128 41.953 42.059 0.037 0.000 1.065 15 L HN 0.345 nan 8.230 nan 0.000 0.457 16 K N 0.727 121.197 120.400 0.118 0.000 2.318 16 K HA 0.436 4.755 4.320 -0.001 0.000 0.249 16 K C -0.260 176.462 176.600 0.204 0.000 0.942 16 K CA -0.592 55.767 56.287 0.121 0.000 0.808 16 K CB 1.474 34.026 32.500 0.087 0.000 1.189 16 K HN -0.119 nan 8.250 nan 0.000 0.428 17 I N 5.174 125.832 120.570 0.147 0.000 2.919 17 I HA -0.049 4.120 4.170 -0.001 0.000 0.303 17 I C -0.113 176.160 176.117 0.260 0.000 1.221 17 I CA 0.631 62.019 61.300 0.147 0.000 1.444 17 I CB -0.273 37.748 38.000 0.036 0.000 1.331 17 I HN 0.674 nan 8.210 nan 0.000 0.572 18 Y N 4.139 124.543 120.300 0.172 0.000 2.677 18 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 18 Y C -1.138 174.867 175.900 0.175 0.000 1.154 18 Y CA -1.546 56.646 58.100 0.154 0.000 1.070 18 Y CB 1.002 39.516 38.460 0.090 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.475 19 K N 2.229 122.737 120.400 0.179 0.000 2.185 19 K HA 0.201 4.520 4.320 -0.001 0.000 0.269 19 K C -0.885 175.764 176.600 0.082 0.000 0.987 19 K CA -0.821 55.454 56.287 -0.021 0.000 0.865 19 K CB 1.213 33.659 32.500 -0.091 0.000 1.090 19 K HN 0.843 nan 8.250 nan 0.000 0.450 20 D N 0.746 121.119 120.400 -0.045 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.264 20 D C 1.167 177.483 176.300 0.026 0.000 1.263 20 D CA -0.085 53.959 54.000 0.074 0.000 1.037 20 D CB 0.043 40.877 40.800 0.057 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.040 111.539 114.554 0.042 0.000 2.962 21 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 21 T C 1.108 175.756 174.700 -0.086 0.000 1.088 21 T CA 0.881 62.980 62.100 -0.002 0.000 1.127 21 T CB -0.230 68.655 68.868 0.028 0.000 0.883 21 T HN 0.391 nan 8.240 nan 0.000 0.493 22 E N 0.943 121.037 120.200 -0.176 0.000 2.474 22 E HA 0.234 4.584 4.350 -0.001 0.000 0.194 22 E C 1.584 177.821 176.600 -0.604 0.000 1.041 22 E CA 0.577 56.749 56.400 -0.379 0.000 0.874 22 E CB 0.126 29.537 29.700 -0.482 0.000 0.914 22 E HN 0.755 nan 8.360 nan 0.000 0.498 23 G N 1.111 109.647 108.800 -0.441 0.000 2.131 23 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.223 23 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.223 23 G C -0.170 174.465 174.900 -0.442 0.000 0.990 23 G CA -0.082 44.783 45.100 -0.393 0.000 0.671 23 G HN 0.265 nan 8.290 nan 0.000 0.521 24 Y N -0.762 119.420 120.300 -0.197 0.000 2.352 24 Y HA 0.573 5.123 4.550 -0.001 0.000 0.326 24 Y C 0.969 176.706 175.900 -0.272 0.000 1.166 24 Y CA -1.455 56.495 58.100 -0.250 0.000 1.182 24 Y CB 0.915 39.294 38.460 -0.134 0.000 1.216 24 Y HN 0.156 nan 8.280 nan 0.000 0.474 25 Y N 1.930 122.277 120.300 0.078 0.000 2.650 25 Y HA 0.089 4.638 4.550 -0.001 0.000 0.331 25 Y C 0.403 176.214 175.900 -0.147 0.000 1.165 25 Y CA 0.323 58.389 58.100 -0.056 0.000 1.473 25 Y CB 0.250 38.697 38.460 -0.020 0.000 1.224 25 Y HN 0.536 nan 8.280 nan 0.000 0.533 26 T N 4.911 119.362 114.554 -0.170 0.000 2.883 26 T HA 0.681 5.030 4.350 -0.001 0.000 0.296 26 T C -1.159 173.333 174.700 -0.347 0.000 1.117 26 T CA -0.753 61.141 62.100 -0.343 0.000 1.006 26 T CB 2.196 70.688 68.868 -0.627 0.000 1.191 26 T HN 0.524 nan 8.240 nan 0.000 0.508 27 I N -0.483 120.061 120.570 -0.043 0.000 3.093 27 I HA 0.567 4.736 4.170 -0.001 0.000 0.308 27 I C 0.643 176.940 176.117 0.300 0.000 1.303 27 I CA 0.235 61.651 61.300 0.193 0.000 0.975 27 I CB 1.627 39.717 38.000 0.151 0.000 1.286 27 I HN 0.903 nan 8.210 nan 0.000 0.459 28 G N 4.571 113.541 108.800 0.283 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.059 174.942 174.900 0.169 0.000 1.169 28 G CA 0.424 45.635 45.100 0.186 0.000 0.980 28 G HN 0.715 nan 8.290 nan 0.000 0.550 29 I N 2.692 123.322 120.570 0.101 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.406 177.649 176.117 0.211 0.000 1.128 29 I CA 0.773 62.046 61.300 -0.045 0.000 1.261 29 I CB 0.236 37.867 38.000 -0.614 0.000 1.529 29 I HN 1.755 nan 8.210 nan 0.000 0.557 30 G N 2.529 111.518 108.800 0.314 0.000 2.198 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G C 0.191 175.241 174.900 0.249 0.000 1.025 30 G CA 0.044 45.365 45.100 0.368 0.000 0.769 30 G HN 0.737 nan 8.290 nan 0.000 0.507 31 H N -0.272 118.886 119.070 0.147 0.000 3.004 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.267 31 H C 0.794 176.114 175.328 -0.013 0.000 1.165 31 H CA -0.732 55.346 56.048 0.050 0.000 1.450 31 H CB 0.252 30.067 29.762 0.088 0.000 1.488 31 H HN 0.401 nan 8.280 nan 0.000 0.478 32 L N 5.456 126.418 121.223 -0.436 0.000 2.499 32 L HA 0.016 4.355 4.340 -0.001 0.000 0.273 32 L C -0.110 176.544 176.870 -0.360 0.000 1.195 32 L CA 0.543 55.194 54.840 -0.316 0.000 0.882 32 L CB 0.269 42.178 42.059 -0.250 0.000 1.133 32 L HN 0.851 nan 8.230 nan 0.000 0.483 33 L N 3.042 124.185 121.223 -0.134 0.000 2.262 33 L HA 0.259 4.598 4.340 -0.001 0.000 0.197 33 L C 0.849 177.690 176.870 -0.050 0.000 1.073 33 L CA 0.739 55.555 54.840 -0.041 0.000 0.800 33 L CB -0.041 42.047 42.059 0.048 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.470 34 T N -1.886 112.648 114.554 -0.033 0.000 2.830 34 T HA 0.226 4.575 4.350 -0.001 0.000 0.322 34 T C -0.367 174.253 174.700 -0.134 0.000 1.501 34 T CA -0.629 61.435 62.100 -0.060 0.000 1.036 34 T CB 1.666 70.546 68.868 0.019 0.000 1.379 34 T HN -0.015 nan 8.240 nan 0.000 0.493 35 K N 0.996 121.236 120.400 -0.266 0.000 2.393 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.193 35 K C 0.934 177.479 176.600 -0.091 0.000 1.026 35 K CA -0.038 55.956 56.287 -0.489 0.000 1.064 35 K CB 0.359 32.434 32.500 -0.707 0.000 0.833 35 K HN 0.514 nan 8.250 nan 0.000 0.521 36 S N 1.727 117.428 115.700 0.001 0.000 2.564 36 S HA 0.111 4.580 4.470 -0.001 0.000 0.278 36 S C -1.838 172.871 174.600 0.181 0.000 1.333 36 S CA -1.288 56.959 58.200 0.078 0.000 1.048 36 S CB 0.831 64.066 63.200 0.059 0.000 0.900 36 S HN -0.107 nan 8.310 nan 0.000 0.505 37 P HA 0.068 nan 4.420 nan 0.000 0.233 37 P C 0.202 177.688 177.300 0.310 0.000 1.167 37 P CA 0.379 63.587 63.100 0.180 0.000 0.770 37 P CB -0.025 31.736 31.700 0.102 0.000 0.837 38 S N 0.235 116.074 115.700 0.232 0.000 2.474 38 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 38 S C 1.057 175.682 174.600 0.041 0.000 1.227 38 S CA -0.678 57.612 58.200 0.149 0.000 1.050 38 S CB -0.012 63.227 63.200 0.064 0.000 0.939 38 S HN -0.117 nan 8.310 nan 0.000 0.490 39 L N 5.940 127.105 121.223 -0.097 0.000 2.265 39 L HA 0.021 4.360 4.340 -0.001 0.000 0.215 39 L C 1.752 178.451 176.870 -0.285 0.000 1.117 39 L CA 1.729 56.281 54.840 -0.481 0.000 0.782 39 L CB -0.507 41.358 42.059 -0.323 0.000 0.914 39 L HN 0.659 nan 8.230 nan 0.000 0.441 40 N N -0.208 118.414 118.700 -0.130 0.000 2.290 40 N HA 0.001 4.740 4.740 -0.001 0.000 0.179 40 N C 1.834 177.300 175.510 -0.074 0.000 1.016 40 N CA 1.197 54.194 53.050 -0.087 0.000 0.871 40 N CB -0.167 38.294 38.487 -0.044 0.000 0.987 40 N HN 0.471 nan 8.380 nan 0.000 0.431 41 A N 1.163 123.952 122.820 -0.053 0.000 1.972 41 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 41 A C 2.336 179.891 177.584 -0.048 0.000 1.169 41 A CA 1.790 53.810 52.037 -0.029 0.000 0.635 41 A CB -0.567 18.437 19.000 0.006 0.000 0.810 41 A HN 0.306 nan 8.150 nan 0.000 0.446 42 A N -0.229 122.523 122.820 -0.114 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 42 A C 2.102 179.619 177.584 -0.110 0.000 1.181 42 A CA 1.743 53.696 52.037 -0.141 0.000 0.620 42 A CB -0.385 18.375 19.000 -0.401 0.000 0.819 42 A HN 0.511 nan 8.150 nan 0.000 0.442 43 K N -0.413 119.907 120.400 -0.132 0.000 2.148 43 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 43 K C 2.421 178.995 176.600 -0.044 0.000 1.050 43 K CA 1.255 57.494 56.287 -0.081 0.000 0.942 43 K CB -0.156 32.296 32.500 -0.080 0.000 0.724 43 K HN 0.449 nan 8.250 nan 0.000 0.446 44 S N 0.813 116.488 115.700 -0.041 0.000 2.355 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 44 S C 1.798 176.392 174.600 -0.011 0.000 1.031 44 S CA 1.141 59.328 58.200 -0.023 0.000 0.993 44 S CB -0.054 63.133 63.200 -0.021 0.000 0.859 44 S HN 0.193 nan 8.310 nan 0.000 0.453 45 E N 0.919 121.114 120.200 -0.007 0.000 2.051 45 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 45 E C 2.113 178.728 176.600 0.025 0.000 0.991 45 E CA 0.865 57.272 56.400 0.012 0.000 0.799 45 E CB -0.713 28.997 29.700 0.017 0.000 0.748 45 E HN 0.455 nan 8.360 nan 0.000 0.449 46 L N 2.033 123.266 121.223 0.017 0.000 1.990 46 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 46 L C 1.607 178.482 176.870 0.008 0.000 1.072 46 L CA 2.017 56.870 54.840 0.022 0.000 0.755 46 L CB -0.569 41.496 42.059 0.010 0.000 0.889 46 L HN -0.054 nan 8.230 nan 0.000 0.432 47 D N -0.604 119.796 120.400 -0.001 0.000 2.178 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.201 47 D C 2.148 178.448 176.300 -0.001 0.000 0.980 47 D CA 1.311 55.309 54.000 -0.003 0.000 0.842 47 D CB -0.064 40.733 40.800 -0.006 0.000 0.948 47 D HN 0.432 nan 8.370 nan 0.000 0.472 48 K N 0.704 121.106 120.400 0.003 0.000 2.057 48 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 48 K C 1.963 178.567 176.600 0.006 0.000 1.049 48 K CA 1.298 57.588 56.287 0.005 0.000 0.931 48 K CB -0.016 32.489 32.500 0.008 0.000 0.714 48 K HN 0.013 nan 8.250 nan 0.000 0.440 49 A N 0.971 123.798 122.820 0.010 0.000 1.930 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 49 A C 1.928 179.498 177.584 -0.024 0.000 1.175 49 A CA 1.171 53.207 52.037 -0.002 0.000 0.627 49 A CB -0.295 18.709 19.000 0.005 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.475 119.084 120.570 -0.018 0.000 3.228 50 I HA 0.116 4.286 4.170 -0.001 0.000 0.279 50 I C 1.783 177.895 176.117 -0.008 0.000 1.221 50 I CA 1.263 62.553 61.300 -0.017 0.000 1.458 50 I CB -1.390 36.603 38.000 -0.012 0.000 1.105 50 I HN 0.508 nan 8.210 nan 0.000 0.445 51 G N 2.892 111.689 108.800 -0.005 0.000 2.147 51 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 51 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 51 G C 0.376 175.274 174.900 -0.003 0.000 1.005 51 G CA 0.552 45.650 45.100 -0.003 0.000 0.713 51 G HN 0.615 nan 8.290 nan 0.000 0.515 52 R N -1.976 118.522 120.500 -0.003 0.000 2.733 52 R HA 0.511 4.850 4.340 -0.001 0.000 0.272 52 R C -1.114 175.184 176.300 -0.003 0.000 1.029 52 R CA -0.895 55.204 56.100 -0.002 0.000 0.888 52 R CB 0.226 30.526 30.300 -0.001 0.000 1.251 52 R HN 0.013 nan 8.270 nan 0.000 0.464 53 N N 0.580 119.279 118.700 -0.003 0.000 2.415 53 N HA 0.056 4.796 4.740 -0.001 0.000 0.250 53 N C 0.493 176.001 175.510 -0.003 0.000 1.127 53 N CA 0.269 53.317 53.050 -0.004 0.000 0.945 53 N CB 1.306 39.791 38.487 -0.004 0.000 1.196 53 N HN 0.672 nan 8.380 nan 0.000 0.499 54 T N -0.241 114.311 114.554 -0.004 0.000 3.037 54 T HA 0.062 4.412 4.350 -0.001 0.000 0.252 54 T C 0.836 175.536 174.700 -0.001 0.000 1.073 54 T CA -0.156 61.944 62.100 -0.001 0.000 1.091 54 T CB -0.046 68.823 68.868 0.002 0.000 0.935 54 T HN 0.476 nan 8.240 nan 0.000 0.488 55 N N 1.190 119.886 118.700 -0.006 0.000 2.735 55 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 55 N C 0.995 176.501 175.510 -0.007 0.000 1.083 55 N CA 1.359 54.404 53.050 -0.008 0.000 0.703 55 N CB -1.636 36.848 38.487 -0.004 0.000 1.005 55 N HN 1.103 nan 8.380 nan 0.000 0.550 56 G N -2.937 105.858 108.800 -0.010 0.000 2.168 56 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G C -0.032 174.880 174.900 0.020 0.000 0.977 56 G CA 0.545 45.643 45.100 -0.004 0.000 0.659 56 G HN 0.801 nan 8.290 nan 0.000 0.533 57 V N 1.671 121.596 119.914 0.019 0.000 2.656 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.307 57 V C 0.452 176.561 176.094 0.025 0.000 1.051 57 V CA -0.361 61.956 62.300 0.028 0.000 0.893 57 V CB 1.879 33.716 31.823 0.023 0.000 0.999 57 V HN 0.721 nan 8.190 nan 0.000 0.426 58 I N 1.120 121.710 120.570 0.033 0.000 3.108 58 I HA 0.887 5.056 4.170 -0.001 0.000 0.312 58 I C 0.195 176.328 176.117 0.026 0.000 1.095 58 I CA -0.605 60.711 61.300 0.027 0.000 1.000 58 I CB 2.553 40.571 38.000 0.029 0.000 1.229 58 I HN 0.648 nan 8.210 nan 0.000 0.454 59 T N -1.003 113.564 114.554 0.021 0.000 2.881 59 T HA 0.314 4.663 4.350 -0.001 0.000 0.278 59 T C 0.785 175.499 174.700 0.023 0.000 0.982 59 T CA -0.488 61.623 62.100 0.019 0.000 0.989 59 T CB 1.747 70.623 68.868 0.014 0.000 1.058 59 T HN 0.899 nan 8.240 nan 0.000 0.529 60 K N 0.141 120.553 120.400 0.020 0.000 2.032 60 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 60 K C 1.526 178.145 176.600 0.032 0.000 1.048 60 K CA 1.982 58.283 56.287 0.023 0.000 0.927 60 K CB -0.368 32.141 32.500 0.015 0.000 0.712 60 K HN 0.612 nan 8.250 nan 0.000 0.441 61 D N 0.687 121.102 120.400 0.025 0.000 2.104 61 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 61 D C 1.766 178.086 176.300 0.034 0.000 0.994 61 D CA 1.312 55.328 54.000 0.027 0.000 0.830 61 D CB -0.110 40.699 40.800 0.016 0.000 0.959 61 D HN 0.369 nan 8.370 nan 0.000 0.452 62 E N 0.239 120.455 120.200 0.027 0.000 2.077 62 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 62 E C 2.084 178.704 176.600 0.035 0.000 0.989 62 E CA 0.947 57.361 56.400 0.022 0.000 0.800 62 E CB -0.042 29.666 29.700 0.014 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.217 124.067 122.820 0.049 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 63 A C 1.898 179.559 177.584 0.129 0.000 1.181 63 A CA 1.556 53.636 52.037 0.072 0.000 0.623 63 A CB -0.381 18.654 19.000 0.060 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.748 119.530 120.200 0.129 0.000 2.152 64 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 64 E C 2.047 178.769 176.600 0.204 0.000 0.983 64 E CA 1.187 57.713 56.400 0.209 0.000 0.818 64 E CB -0.055 29.731 29.700 0.143 0.000 0.758 64 E HN 0.666 nan 8.360 nan 0.000 0.467 65 K N 0.973 121.443 120.400 0.117 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.045 178.706 176.600 0.103 0.000 1.049 65 K CA 0.845 57.184 56.287 0.086 0.000 0.933 65 K CB -0.020 32.504 32.500 0.041 0.000 0.714 65 K HN 0.049 nan 8.250 nan 0.000 0.438 66 L N 0.204 121.473 121.223 0.078 0.000 2.042 66 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 66 L C 2.399 179.412 176.870 0.238 0.000 1.076 66 L CA 1.608 56.465 54.840 0.027 0.000 0.749 66 L CB -0.519 41.438 42.059 -0.171 0.000 0.893 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 F N 0.899 120.940 119.950 0.151 0.000 2.102 67 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 67 F C 2.532 178.508 175.800 0.293 0.000 1.105 67 F CA 1.289 59.445 58.000 0.261 0.000 1.239 67 F CB -0.048 39.097 39.000 0.241 0.000 0.991 67 F HN 0.162 nan 8.300 nan 0.000 0.474 68 N N 0.658 119.497 118.700 0.232 0.000 2.094 68 N HA -0.235 4.504 4.740 -0.001 0.000 0.191 68 N C 1.687 177.269 175.510 0.120 0.000 1.023 68 N CA 1.771 54.920 53.050 0.164 0.000 0.857 68 N CB -0.620 37.931 38.487 0.107 0.000 1.013 68 N HN 0.531 nan 8.380 nan 0.000 0.426 69 Q N 0.212 120.084 119.800 0.119 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.118 177.182 176.000 0.105 0.000 0.978 69 Q CA 1.089 56.948 55.803 0.093 0.000 0.844 69 Q CB -0.011 28.774 28.738 0.078 0.000 0.898 69 Q HN 0.342 nan 8.270 nan 0.000 0.426 70 D N -0.106 120.400 120.400 0.176 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 70 D C 1.962 178.380 176.300 0.197 0.000 0.982 70 D CA 0.859 54.981 54.000 0.203 0.000 0.828 70 D CB -0.077 40.923 40.800 0.333 0.000 0.967 70 D HN 0.044 nan 8.370 nan 0.000 0.464 71 V N 0.924 120.896 119.914 0.098 0.000 2.358 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 71 V C 2.110 178.174 176.094 -0.050 0.000 1.047 71 V CA 1.749 63.992 62.300 -0.095 0.000 1.035 71 V CB -0.473 30.961 31.823 -0.649 0.000 0.658 71 V HN 0.088 nan 8.190 nan 0.000 0.452 72 D N 0.505 120.901 120.400 -0.007 0.000 2.104 72 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 72 D C 2.118 178.418 176.300 0.001 0.000 0.994 72 D CA 1.752 55.758 54.000 0.010 0.000 0.830 72 D CB -0.184 40.639 40.800 0.038 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.305 123.134 122.820 0.015 0.000 1.933 73 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 73 A C 2.348 179.923 177.584 -0.014 0.000 1.175 73 A CA 2.201 54.238 52.037 0.001 0.000 0.628 73 A CB -1.041 17.964 19.000 0.009 0.000 0.814 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 A N -0.399 122.425 122.820 0.007 0.000 1.858 74 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 74 A C 2.238 179.792 177.584 -0.050 0.000 1.190 74 A CA 1.905 53.947 52.037 0.007 0.000 0.617 74 A CB -1.124 17.934 19.000 0.097 0.000 0.827 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 V N 0.005 119.877 119.914 -0.069 0.000 2.252 75 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 75 V C 2.661 178.649 176.094 -0.176 0.000 1.056 75 V CA 2.461 64.673 62.300 -0.147 0.000 1.022 75 V CB -0.869 30.893 31.823 -0.101 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.064 120.375 120.500 -0.101 0.000 2.096 76 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 76 R C 2.446 178.696 176.300 -0.084 0.000 1.127 76 R CA 1.355 57.405 56.100 -0.083 0.000 0.968 76 R CB -0.748 29.524 30.300 -0.046 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 G N 0.905 109.660 108.800 -0.076 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G C 1.420 176.268 174.900 -0.086 0.000 1.162 77 G CA 0.440 45.501 45.100 -0.066 0.000 0.777 77 G HN 0.160 nan 8.290 nan 0.000 0.539 78 I N 0.529 121.022 120.570 -0.129 0.000 2.208 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 78 I C 2.593 178.609 176.117 -0.168 0.000 1.097 78 I CA 0.849 62.051 61.300 -0.164 0.000 1.363 78 I CB -0.137 37.681 38.000 -0.304 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.240 120.862 121.223 -0.202 0.000 2.201 79 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 79 L C 2.430 179.256 176.870 -0.074 0.000 1.105 79 L CA 1.073 55.825 54.840 -0.146 0.000 0.775 79 L CB -0.518 41.455 42.059 -0.144 0.000 0.913 79 L HN 0.155 nan 8.230 nan 0.000 0.440 80 R N -0.559 119.902 120.500 -0.064 0.000 2.280 80 R HA 0.064 4.404 4.340 -0.001 0.000 0.195 80 R C 0.685 176.968 176.300 -0.029 0.000 0.935 80 R CA -0.129 55.948 56.100 -0.039 0.000 1.033 80 R CB 0.068 30.346 30.300 -0.036 0.000 0.964 80 R HN 0.244 nan 8.270 nan 0.000 0.489 81 N N 0.704 119.384 118.700 -0.034 0.000 2.444 81 N HA 0.063 4.802 4.740 -0.001 0.000 0.271 81 N C 0.420 175.925 175.510 -0.009 0.000 1.069 81 N CA 0.104 53.142 53.050 -0.021 0.000 0.965 81 N CB 1.731 40.204 38.487 -0.024 0.000 1.092 81 N HN 0.033 nan 8.380 nan 0.000 0.476 82 A N 4.354 127.173 122.820 -0.003 0.000 2.019 82 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 82 A C 1.895 179.485 177.584 0.010 0.000 1.164 82 A CA 1.382 53.422 52.037 0.004 0.000 0.644 82 A CB 0.008 19.010 19.000 0.003 0.000 0.805 82 A HN 0.710 nan 8.150 nan 0.000 0.449 83 K N -0.689 119.718 120.400 0.011 0.000 2.262 83 K HA 0.271 4.590 4.320 -0.001 0.000 0.200 83 K C 1.596 178.212 176.600 0.026 0.000 1.049 83 K CA 0.533 56.831 56.287 0.017 0.000 0.979 83 K CB -0.073 32.438 32.500 0.018 0.000 0.773 83 K HN 0.462 nan 8.250 nan 0.000 0.474 84 L N 0.204 121.441 121.223 0.022 0.000 2.202 84 L HA 0.054 4.393 4.340 -0.001 0.000 0.205 84 L C 2.316 179.227 176.870 0.068 0.000 1.083 84 L CA 0.618 55.481 54.840 0.038 0.000 0.790 84 L CB -0.255 41.812 42.059 0.013 0.000 0.942 84 L HN 0.078 nan 8.230 nan 0.000 0.452 85 K N 0.909 121.333 120.400 0.041 0.000 2.044 85 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 85 K C -0.574 176.095 176.600 0.115 0.000 1.049 85 K CA 1.841 58.166 56.287 0.062 0.000 0.927 85 K CB -0.815 31.697 32.500 0.020 0.000 0.713 85 K HN 0.156 nan 8.250 nan 0.000 0.443 86 P HA -0.125 nan 4.420 nan 0.000 0.216 86 P C 1.463 178.817 177.300 0.090 0.000 1.150 86 P CA 0.993 64.137 63.100 0.073 0.000 0.837 86 P CB -0.010 31.716 31.700 0.044 0.000 0.786 87 V N -1.123 118.851 119.914 0.101 0.000 2.270 87 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 87 V C 2.436 178.622 176.094 0.153 0.000 1.043 87 V CA 1.740 64.104 62.300 0.108 0.000 1.014 87 V CB -1.576 30.302 31.823 0.092 0.000 0.645 87 V HN -0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.469 121.802 120.300 0.055 0.000 2.114 88 Y HA -0.306 4.242 4.550 -0.002 0.000 0.282 88 Y C 2.446 178.379 175.900 0.054 0.000 1.165 88 Y CA 2.235 60.370 58.100 0.059 0.000 1.148 88 Y CB -0.318 38.167 38.460 0.041 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.802 119.726 120.400 0.213 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.379 178.704 176.300 0.041 0.000 0.986 89 D CA 1.626 55.696 54.000 0.116 0.000 0.847 89 D CB -0.456 40.414 40.800 0.117 0.000 0.942 89 D HN 0.497 nan 8.370 nan 0.000 0.467 90 S N -0.662 115.069 115.700 0.051 0.000 2.489 90 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 90 S C 1.046 175.680 174.600 0.057 0.000 0.995 90 S CA -0.041 58.190 58.200 0.050 0.000 0.934 90 S CB -0.118 63.117 63.200 0.058 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 2.857 124.089 121.223 0.015 0.000 2.421 91 L HA 0.370 4.710 4.340 -0.001 0.000 0.263 91 L C 0.607 177.438 176.870 -0.065 0.000 1.122 91 L CA -0.926 53.924 54.840 0.017 0.000 0.804 91 L CB 0.562 42.603 42.059 -0.030 0.000 1.150 91 L HN 0.394 nan 8.230 nan 0.000 0.457 92 D N 1.019 121.381 120.400 -0.063 0.000 2.398 92 D HA 0.073 4.712 4.640 -0.001 0.000 0.247 92 D C 0.779 176.981 176.300 -0.163 0.000 1.227 92 D CA -0.107 53.831 54.000 -0.103 0.000 0.980 92 D CB 1.350 42.085 40.800 -0.108 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.665 123.406 122.820 -0.133 0.000 1.908 93 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 93 A C 2.388 179.871 177.584 -0.169 0.000 1.181 93 A CA 1.703 53.669 52.037 -0.118 0.000 0.627 93 A CB -0.922 18.059 19.000 -0.032 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N -0.092 119.654 119.914 -0.280 0.000 2.307 94 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 94 V C 2.602 178.367 176.094 -0.547 0.000 1.045 94 V CA 2.212 64.173 62.300 -0.566 0.000 1.024 94 V CB -0.832 30.513 31.823 -0.797 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.219 120.028 120.500 -0.421 0.000 2.120 95 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 95 R C 2.507 178.666 176.300 -0.235 0.000 1.123 95 R CA 1.198 57.092 56.100 -0.343 0.000 0.975 95 R CB -0.348 29.842 30.300 -0.183 0.000 0.866 95 R HN 0.491 nan 8.270 nan 0.000 0.446 96 R N 0.463 120.823 120.500 -0.233 0.000 2.105 96 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 96 R C 2.351 178.602 176.300 -0.081 0.000 1.135 96 R CA 1.446 57.402 56.100 -0.240 0.000 0.967 96 R CB -0.409 29.585 30.300 -0.509 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.442 97 A N 1.280 124.024 122.820 -0.125 0.000 1.940 97 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 97 A C 2.380 179.881 177.584 -0.138 0.000 1.176 97 A CA 1.725 53.729 52.037 -0.055 0.000 0.631 97 A CB -0.641 18.410 19.000 0.085 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.446 98 A N -0.698 121.912 122.820 -0.350 0.000 1.902 98 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 98 A C 2.127 179.524 177.584 -0.312 0.000 1.181 98 A CA 1.733 53.432 52.037 -0.562 0.000 0.623 98 A CB -0.542 17.627 19.000 -1.385 0.000 0.818 98 A HN 0.632 nan 8.150 nan 0.000 0.443 99 L N -0.227 120.966 121.223 -0.050 0.000 2.109 99 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 99 L C 2.179 179.118 176.870 0.116 0.000 1.086 99 L CA 1.412 56.387 54.840 0.225 0.000 0.760 99 L CB -0.324 41.940 42.059 0.341 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.388 120.242 120.570 0.100 0.000 2.226 100 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 100 I C 2.357 178.510 176.117 0.060 0.000 1.100 100 I CA 1.272 62.617 61.300 0.076 0.000 1.374 100 I CB -0.584 37.449 38.000 0.054 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.502 120.213 118.700 0.018 0.000 2.043 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.193 101 N C 1.982 177.554 175.510 0.104 0.000 1.037 101 N CA 1.844 54.920 53.050 0.043 0.000 0.851 101 N CB -0.143 38.362 38.487 0.030 0.000 1.027 101 N HN 0.259 nan 8.380 nan 0.000 0.422 102 M N 0.108 119.723 119.600 0.025 0.000 2.082 102 M HA -0.167 4.312 4.480 -0.001 0.000 0.258 102 M C 2.247 178.498 176.300 -0.082 0.000 1.069 102 M CA 1.304 56.529 55.300 -0.125 0.000 1.102 102 M CB -0.281 32.127 32.600 -0.320 0.000 1.336 102 M HN -0.031 nan 8.290 nan 0.000 0.404 103 V N -0.209 119.696 119.914 -0.015 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.098 178.235 176.094 0.071 0.000 1.051 103 V CA 1.891 64.192 62.300 0.001 0.000 1.036 103 V CB -0.814 31.012 31.823 0.006 0.000 0.654 103 V HN 0.392 nan 8.190 nan 0.000 0.451 104 F N 0.599 120.537 119.950 -0.020 0.000 2.171 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.300 104 F C 2.529 178.349 175.800 0.033 0.000 1.090 104 F CA 2.309 60.318 58.000 0.015 0.000 1.293 104 F CB -0.135 38.891 39.000 0.043 0.000 1.013 104 F HN 0.140 nan 8.300 nan 0.000 0.486 105 Q N 0.086 120.064 119.800 0.296 0.000 2.096 105 Q HA -0.136 4.204 4.340 -0.001 0.000 0.197 105 Q C 1.908 177.956 176.000 0.080 0.000 0.964 105 Q CA 1.742 57.677 55.803 0.221 0.000 0.838 105 Q CB -0.048 28.849 28.738 0.265 0.000 0.906 105 Q HN 0.618 nan 8.270 nan 0.000 0.444 106 M N -2.208 117.397 119.600 0.008 0.000 2.347 106 M HA 0.397 4.876 4.480 -0.001 0.000 0.302 106 M C 0.342 176.623 176.300 -0.032 0.000 1.051 106 M CA 0.455 55.746 55.300 -0.015 0.000 0.988 106 M CB 1.326 33.895 32.600 -0.052 0.000 1.475 106 M HN 0.112 nan 8.290 nan 0.000 0.530 107 G N 2.118 110.889 108.800 -0.049 0.000 2.785 107 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.685 107 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.685 107 G C -0.011 174.862 174.900 -0.045 0.000 1.480 107 G CA 0.172 45.241 45.100 -0.053 0.000 0.915 107 G HN 0.636 nan 8.290 nan 0.000 0.576 108 E N -0.238 119.938 120.200 -0.040 0.000 2.085 108 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 108 E C 1.779 178.370 176.600 -0.016 0.000 0.994 108 E CA 1.735 58.116 56.400 -0.032 0.000 0.801 108 E CB -0.074 29.607 29.700 -0.033 0.000 0.743 108 E HN 0.549 nan 8.360 nan 0.000 0.453 109 D N -0.231 120.164 120.400 -0.008 0.000 2.117 109 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 109 D C 1.808 178.130 176.300 0.036 0.000 0.987 109 D CA 1.253 55.258 54.000 0.010 0.000 0.829 109 D CB -0.761 40.042 40.800 0.005 0.000 0.961 109 D HN 0.366 nan 8.370 nan 0.000 0.460 110 G N 0.906 109.727 108.800 0.034 0.000 2.480 110 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 110 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 110 G C 1.871 176.847 174.900 0.127 0.000 1.200 110 G CA 1.149 46.298 45.100 0.080 0.000 0.782 110 G HN 0.249 nan 8.290 nan 0.000 0.554 111 V N 1.724 121.619 119.914 -0.033 0.000 2.295 111 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 111 V C 3.354 179.475 176.094 0.045 0.000 1.049 111 V CA 1.975 64.186 62.300 -0.149 0.000 1.024 111 V CB -0.979 30.711 31.823 -0.220 0.000 0.648 111 V HN 0.492 nan 8.190 nan 0.000 0.447 112 A N 0.571 123.416 122.820 0.042 0.000 2.084 112 A HA -0.130 4.189 4.320 -0.001 0.000 0.221 112 A C 2.260 179.904 177.584 0.100 0.000 1.161 112 A CA 1.793 53.864 52.037 0.056 0.000 0.653 112 A CB -0.970 18.046 19.000 0.028 0.000 0.802 112 A HN 0.581 nan 8.150 nan 0.000 0.457 113 G N -2.063 106.830 108.800 0.154 0.000 2.744 113 G HA2 0.077 4.036 3.960 -0.001 0.000 0.211 113 G HA3 0.077 4.036 3.960 -0.001 0.000 0.211 113 G C 0.581 175.564 174.900 0.138 0.000 1.143 113 G CA -0.052 45.126 45.100 0.129 0.000 0.788 113 G HN 0.476 nan 8.290 nan 0.000 0.534 114 F N 2.183 122.114 119.950 -0.030 0.000 2.783 114 F HA 0.141 4.667 4.527 -0.002 0.000 0.338 114 F C 2.057 177.837 175.800 -0.033 0.000 1.178 114 F CA -0.505 57.476 58.000 -0.031 0.000 1.343 114 F CB -0.160 38.806 39.000 -0.056 0.000 1.496 114 F HN -0.033 nan 8.300 nan 0.000 0.583 115 T N -0.371 114.231 114.554 0.081 0.000 2.592 115 T HA -0.300 4.049 4.350 -0.001 0.000 0.267 115 T C 1.957 176.672 174.700 0.025 0.000 1.060 115 T CA 1.925 64.049 62.100 0.040 0.000 1.167 115 T CB -0.157 68.716 68.868 0.009 0.000 0.863 115 T HN 0.408 nan 8.240 nan 0.000 0.431 116 N N 1.114 119.819 118.700 0.008 0.000 2.120 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 116 N C 2.191 177.703 175.510 0.005 0.000 1.024 116 N CA 1.294 54.341 53.050 -0.004 0.000 0.852 116 N CB -0.586 37.889 38.487 -0.019 0.000 1.003 116 N HN 0.343 nan 8.380 nan 0.000 0.424 117 S N 1.455 117.179 115.700 0.040 0.000 2.383 117 S HA 0.054 4.523 4.470 -0.001 0.000 0.227 117 S C 2.208 176.794 174.600 -0.023 0.000 1.026 117 S CA 0.492 58.711 58.200 0.032 0.000 0.981 117 S CB -0.272 63.000 63.200 0.120 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.178 122.404 121.223 0.004 0.000 2.042 118 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 118 L C 2.795 179.648 176.870 -0.029 0.000 1.076 118 L CA 1.419 56.247 54.840 -0.020 0.000 0.749 118 L CB -0.455 41.613 42.059 0.015 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.226 120.711 120.500 -0.024 0.000 2.092 119 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 119 R C 2.299 178.558 176.300 -0.068 0.000 1.119 119 R CA 1.365 57.442 56.100 -0.037 0.000 0.970 119 R CB -0.116 30.166 30.300 -0.030 0.000 0.864 119 R HN 0.281 nan 8.270 nan 0.000 0.440 120 M N 0.387 119.944 119.600 -0.072 0.000 2.175 120 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 120 M C 2.174 178.378 176.300 -0.160 0.000 1.063 120 M CA 1.468 56.703 55.300 -0.109 0.000 1.119 120 M CB -0.108 32.444 32.600 -0.079 0.000 1.377 120 M HN 0.170 nan 8.290 nan 0.000 0.415 121 L N -0.385 120.772 121.223 -0.110 0.000 2.046 121 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 121 L C 2.645 179.455 176.870 -0.101 0.000 1.077 121 L CA 1.438 56.243 54.840 -0.059 0.000 0.747 121 L CB -0.678 41.351 42.059 -0.049 0.000 0.896 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N 0.011 119.769 119.800 -0.071 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 2.024 177.951 176.000 -0.122 0.000 0.981 122 Q CA 1.571 57.342 55.803 -0.054 0.000 0.856 122 Q CB 0.057 28.780 28.738 -0.025 0.000 0.902 122 Q HN 0.542 nan 8.270 nan 0.000 0.425 123 Q N -0.142 119.549 119.800 -0.180 0.000 2.482 123 Q HA -0.014 4.326 4.340 -0.001 0.000 0.209 123 Q C -0.404 175.365 176.000 -0.385 0.000 0.961 123 Q CA 0.370 56.042 55.803 -0.218 0.000 0.945 123 Q CB 0.365 28.994 28.738 -0.181 0.000 1.012 123 Q HN 0.240 nan 8.270 nan 0.000 0.515 124 K N 0.178 120.179 120.400 -0.665 0.000 3.129 124 K HA -0.195 4.125 4.320 -0.001 0.000 0.273 124 K C -0.685 175.099 176.600 -1.360 0.000 1.123 124 K CA 0.570 56.010 56.287 -1.412 0.000 0.800 124 K CB -1.485 30.501 32.500 -0.856 0.000 1.238 124 K HN 0.255 nan 8.250 nan 0.000 0.492 125 R N 0.444 120.449 120.500 -0.826 0.000 2.825 125 R HA 0.117 4.457 4.340 -0.001 0.000 0.261 125 R C 0.738 176.869 176.300 -0.282 0.000 1.341 125 R CA -0.388 55.431 56.100 -0.468 0.000 1.353 125 R CB -0.156 29.994 30.300 -0.250 0.000 1.191 125 R HN 0.271 nan 8.270 nan 0.000 0.590 126 W N 0.935 122.234 121.300 -0.001 0.000 2.333 126 W HA -0.193 4.467 4.660 0.000 0.000 0.316 126 W C 1.237 177.767 176.519 0.018 0.000 1.215 126 W CA 0.562 57.916 57.345 0.014 0.000 1.278 126 W CB -0.147 29.332 29.460 0.031 0.000 1.154 126 W HN 0.377 nan 8.180 nan 0.000 0.486 127 D N 0.305 120.833 120.400 0.214 0.000 2.117 127 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 127 D C 1.837 178.183 176.300 0.077 0.000 0.987 127 D CA 1.737 55.814 54.000 0.128 0.000 0.829 127 D CB -0.517 40.336 40.800 0.088 0.000 0.961 127 D HN 0.322 nan 8.370 nan 0.000 0.460 128 E N 0.578 120.800 120.200 0.037 0.000 2.072 128 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 128 E C 2.102 178.715 176.600 0.021 0.000 0.985 128 E CA 1.006 57.412 56.400 0.010 0.000 0.801 128 E CB -0.118 29.568 29.700 -0.024 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.705 124.546 122.820 0.034 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.432 180.062 177.584 0.077 0.000 1.175 129 A CA 1.638 53.697 52.037 0.036 0.000 0.628 129 A CB -0.689 18.330 19.000 0.031 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.565 122.324 122.820 0.116 0.000 1.902 130 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 130 A C 2.242 179.864 177.584 0.064 0.000 1.181 130 A CA 1.800 53.915 52.037 0.131 0.000 0.623 130 A CB -0.952 18.135 19.000 0.144 0.000 0.818 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 V N 1.196 121.130 119.914 0.033 0.000 2.295 131 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 131 V C 2.545 178.629 176.094 -0.016 0.000 1.049 131 V CA 2.219 64.512 62.300 -0.011 0.000 1.024 131 V CB -0.894 30.924 31.823 -0.009 0.000 0.648 131 V HN 0.769 nan 8.190 nan 0.000 0.447 132 N N 0.068 118.777 118.700 0.015 0.000 2.188 132 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 132 N C 1.886 177.444 175.510 0.079 0.000 1.018 132 N CA 1.284 54.348 53.050 0.023 0.000 0.858 132 N CB -0.062 38.438 38.487 0.020 0.000 0.989 132 N HN 0.437 nan 8.380 nan 0.000 0.426 133 L N 0.821 122.135 121.223 0.152 0.000 2.131 133 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 133 L C 2.486 179.550 176.870 0.324 0.000 1.092 133 L CA 1.099 56.152 54.840 0.354 0.000 0.759 133 L CB -0.334 41.979 42.059 0.423 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.523 122.299 122.820 0.004 0.000 2.119 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 134 A C 1.320 178.747 177.584 -0.262 0.000 1.153 134 A CA 0.794 52.563 52.037 -0.446 0.000 0.692 134 A CB -0.246 18.255 19.000 -0.831 0.000 0.799 134 A HN 0.265 nan 8.150 nan 0.000 0.458 135 K N 1.795 122.157 120.400 -0.063 0.000 2.502 135 K HA 0.239 4.559 4.320 -0.001 0.000 0.244 135 K C -0.631 175.994 176.600 0.042 0.000 1.249 135 K CA 0.205 56.483 56.287 -0.015 0.000 1.193 135 K CB -0.137 32.346 32.500 -0.029 0.000 1.674 135 K HN 0.505 nan 8.250 nan 0.000 0.302 136 S N -1.057 114.730 115.700 0.144 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.561 175.313 174.600 0.253 0.000 1.149 136 S CA -1.171 57.140 58.200 0.184 0.000 0.837 136 S CB 2.071 65.505 63.200 0.390 0.000 1.124 136 S HN 0.495 nan 8.310 nan 0.000 0.465 137 R N -0.073 120.556 120.500 0.214 0.000 2.105 137 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 137 R C 1.853 178.328 176.300 0.291 0.000 1.135 137 R CA 2.045 58.269 56.100 0.206 0.000 0.967 137 R CB -0.499 29.903 30.300 0.170 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.442 138 W N 0.750 122.181 121.300 0.217 0.000 2.302 138 W HA -0.335 4.325 4.660 0.000 0.000 0.320 138 W C 1.890 178.537 176.519 0.213 0.000 1.241 138 W CA 2.097 59.586 57.345 0.239 0.000 1.264 138 W CB -1.038 28.642 29.460 0.365 0.000 1.154 138 W HN 0.233 nan 8.180 nan 0.000 0.483 139 Y N 1.437 121.719 120.300 -0.030 0.000 2.200 139 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 139 Y C 2.198 178.005 175.900 -0.155 0.000 1.137 139 Y CA 2.675 60.593 58.100 -0.303 0.000 1.163 139 Y CB -0.960 37.437 38.460 -0.105 0.000 0.988 139 Y HN 0.028 nan 8.280 nan 0.000 0.518 140 N N -0.528 118.227 118.700 0.091 0.000 2.188 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 140 N C 1.684 177.148 175.510 -0.077 0.000 1.018 140 N CA 1.398 54.453 53.050 0.008 0.000 0.858 140 N CB -0.073 38.473 38.487 0.098 0.000 0.989 140 N HN 0.353 nan 8.380 nan 0.000 0.426 141 Q N -0.424 119.354 119.800 -0.038 0.000 2.096 141 Q HA 0.029 4.369 4.340 -0.001 0.000 0.197 141 Q C 0.558 176.502 176.000 -0.093 0.000 0.964 141 Q CA 1.192 56.976 55.803 -0.033 0.000 0.838 141 Q CB -0.256 28.508 28.738 0.043 0.000 0.906 141 Q HN 0.443 nan 8.270 nan 0.000 0.444 142 T N -1.609 112.843 114.554 -0.172 0.000 3.466 142 T HA 0.290 4.640 4.350 -0.001 0.000 0.297 142 T C -2.269 172.200 174.700 -0.384 0.000 1.640 142 T CA -1.582 60.399 62.100 -0.199 0.000 1.631 142 T CB 1.294 70.109 68.868 -0.090 0.000 0.928 142 T HN -0.083 nan 8.240 nan 0.000 0.688 143 P HA -0.106 nan 4.420 nan 0.000 0.216 143 P C 1.207 178.226 177.300 -0.468 0.000 1.150 143 P CA 1.082 63.766 63.100 -0.694 0.000 0.837 143 P CB 0.225 31.554 31.700 -0.619 0.000 0.786 144 N N -0.038 118.494 118.700 -0.279 0.000 2.106 144 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 144 N C 2.033 177.441 175.510 -0.169 0.000 1.029 144 N CA 1.008 53.943 53.050 -0.191 0.000 0.848 144 N CB -0.726 37.681 38.487 -0.133 0.000 1.007 144 N HN 0.218 nan 8.380 nan 0.000 0.423 145 R N 0.990 121.402 120.500 -0.147 0.000 2.075 145 R HA 0.023 4.363 4.340 -0.001 0.000 0.232 145 R C 2.071 178.318 176.300 -0.089 0.000 1.126 145 R CA 1.364 57.427 56.100 -0.062 0.000 0.963 145 R CB -0.251 30.067 30.300 0.030 0.000 0.858 145 R HN 0.132 nan 8.270 nan 0.000 0.435 146 A N 1.405 124.015 122.820 -0.351 0.000 1.883 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 146 A C 2.050 179.518 177.584 -0.192 0.000 1.186 146 A CA 1.820 53.461 52.037 -0.659 0.000 0.624 146 A CB -0.469 17.686 19.000 -1.409 0.000 0.822 146 A HN 0.396 nan 8.150 nan 0.000 0.444 147 K N -0.765 119.563 120.400 -0.120 0.000 2.063 147 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 147 K C 2.362 178.967 176.600 0.009 0.000 1.048 147 K CA 1.560 57.859 56.287 0.021 0.000 0.928 147 K CB -0.198 32.289 32.500 -0.021 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.296 120.761 120.500 -0.059 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.319 178.660 176.300 0.068 0.000 1.134 148 R CA 1.351 57.380 56.100 -0.119 0.000 0.952 148 R CB -0.459 29.614 30.300 -0.378 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.418 121.444 119.914 0.186 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.276 178.509 176.094 0.231 0.000 1.047 149 V CA 1.657 64.106 62.300 0.249 0.000 1.035 149 V CB -0.376 31.714 31.823 0.444 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N -0.024 120.746 120.570 0.334 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 150 I C 2.531 178.787 176.117 0.232 0.000 1.100 150 I CA 1.876 63.398 61.300 0.370 0.000 1.374 150 I CB -0.605 37.577 38.000 0.303 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.115 114.516 114.554 0.128 0.000 2.788 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 151 T C 1.891 176.601 174.700 0.016 0.000 1.044 151 T CA 1.921 64.060 62.100 0.065 0.000 1.139 151 T CB -0.299 68.585 68.868 0.027 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.484 116.030 114.554 -0.012 0.000 2.746 152 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 152 T C 1.591 176.153 174.700 -0.231 0.000 1.039 152 T CA 1.085 63.084 62.100 -0.168 0.000 1.142 152 T CB -0.530 68.212 68.868 -0.211 0.000 0.866 152 T HN 0.398 nan 8.240 nan 0.000 0.444 153 F N 0.846 120.741 119.950 -0.092 0.000 2.146 153 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 153 F C 2.849 178.526 175.800 -0.204 0.000 1.096 153 F CA 0.696 58.616 58.000 -0.134 0.000 1.275 153 F CB -0.078 38.950 39.000 0.047 0.000 1.008 153 F HN -0.057 nan 8.300 nan 0.000 0.480 154 R N 0.046 120.619 120.500 0.121 0.000 2.075 154 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 154 R C 2.238 178.480 176.300 -0.096 0.000 1.126 154 R CA 2.016 58.168 56.100 0.086 0.000 0.963 154 R CB -0.400 29.966 30.300 0.112 0.000 0.858 154 R HN 0.361 nan 8.270 nan 0.000 0.435 155 T N -4.684 109.781 114.554 -0.149 0.000 3.040 155 T HA 0.159 4.509 4.350 -0.001 0.000 0.252 155 T C 1.314 175.837 174.700 -0.296 0.000 1.064 155 T CA 0.666 62.659 62.100 -0.179 0.000 1.110 155 T CB 0.613 69.421 68.868 -0.100 0.000 0.921 155 T HN 0.366 nan 8.240 nan 0.000 0.480 156 G N 1.761 110.327 108.800 -0.391 0.000 2.153 156 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.252 156 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.252 156 G C 0.248 174.912 174.900 -0.392 0.000 0.994 156 G CA 0.871 45.703 45.100 -0.446 0.000 0.698 156 G HN 1.286 nan 8.290 nan 0.000 0.521 157 T N -4.586 109.765 114.554 -0.340 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.320 174.844 174.700 -0.293 0.000 1.063 157 T CA -0.522 61.408 62.100 -0.282 0.000 1.010 157 T CB 1.382 70.191 68.868 -0.099 0.000 1.214 157 T HN 0.308 nan 8.240 nan 0.000 0.533 158 W N 0.362 121.665 121.300 0.005 0.000 3.325 158 W HA 0.258 4.918 4.660 -0.000 0.000 0.370 158 W C 0.895 177.474 176.519 0.100 0.000 1.169 158 W CA -0.580 56.804 57.345 0.066 0.000 1.874 158 W CB 0.063 29.543 29.460 0.034 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.932 121.456 120.400 0.207 0.000 2.158 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 159 D C 2.207 178.576 176.300 0.115 0.000 0.995 159 D CA 1.815 55.898 54.000 0.139 0.000 0.846 159 D CB -0.571 40.267 40.800 0.064 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.513 122.363 122.820 0.093 0.000 2.121 160 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 160 A C 1.267 178.729 177.584 -0.204 0.000 1.154 160 A CA 0.767 52.759 52.037 -0.075 0.000 0.679 160 A CB -0.571 18.333 19.000 -0.160 0.000 0.795 160 A HN 0.295 nan 8.150 nan 0.000 0.458 161 Y N -0.363 120.006 120.300 0.115 0.000 2.507 161 Y HA 0.256 4.805 4.550 -0.001 0.000 0.254 161 Y C 0.789 176.722 175.900 0.055 0.000 1.171 161 Y CA -0.052 58.104 58.100 0.094 0.000 1.238 161 Y CB 0.320 38.860 38.460 0.133 0.000 1.148 161 Y HN 0.152 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543