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 1cx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM MQQKRWDEAA VNMAKSRWYN QTPNRAKRVI DATA SEQUENCE TTMRTGTWDA 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 0.000 175.785 176.300 -0.858 0.000 1.140 1 M CA 0.000 54.821 55.300 -0.798 0.000 0.988 1 M CB 0.000 31.773 32.600 -1.378 0.000 1.302 2 N N 1.848 120.115 118.700 -0.720 0.000 3.106 2 N HA 0.469 5.209 4.740 -0.000 0.000 0.253 2 N C -0.095 175.265 175.510 -0.250 0.000 1.506 2 N CA -0.673 52.165 53.050 -0.354 0.000 0.876 2 N CB 0.281 38.734 38.487 -0.056 0.000 1.452 2 N HN 0.601 nan 8.380 nan 0.000 0.542 3 I N -0.285 120.266 120.570 -0.032 0.000 2.194 3 I HA -0.089 4.081 4.170 -0.000 0.000 0.246 3 I C 1.163 177.172 176.117 -0.180 0.000 1.093 3 I CA 1.548 62.786 61.300 -0.104 0.000 1.355 3 I CB -0.481 37.427 38.000 -0.154 0.000 1.046 3 I HN 0.599 nan 8.210 nan 0.000 0.413 4 F N 0.984 120.882 119.950 -0.087 0.000 2.102 4 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 4 F C 2.509 178.361 175.800 0.087 0.000 1.105 4 F CA 1.958 59.960 58.000 0.004 0.000 1.239 4 F CB -0.820 38.154 39.000 -0.043 0.000 0.991 4 F HN 0.121 nan 8.300 nan 0.000 0.474 5 E N -0.186 120.085 120.200 0.119 0.000 2.150 5 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 5 E C 2.186 178.738 176.600 -0.079 0.000 0.985 5 E CA 1.162 57.564 56.400 0.003 0.000 0.814 5 E CB -0.302 29.328 29.700 -0.116 0.000 0.752 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.755 120.235 119.600 -0.200 0.000 2.067 6 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 6 M C 2.114 178.341 176.300 -0.122 0.000 1.069 6 M CA 1.547 56.655 55.300 -0.320 0.000 1.117 6 M CB 0.003 32.371 32.600 -0.386 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.253 120.923 121.223 -0.078 0.000 2.201 7 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 7 L C 2.554 179.363 176.870 -0.102 0.000 1.105 7 L CA 1.004 55.785 54.840 -0.099 0.000 0.775 7 L CB -0.519 41.405 42.059 -0.225 0.000 0.913 7 L HN 0.344 nan 8.230 nan 0.000 0.440 8 R N 0.590 121.057 120.500 -0.055 0.000 2.148 8 R HA -0.118 4.222 4.340 -0.000 0.000 0.227 8 R C 1.966 178.231 176.300 -0.059 0.000 1.103 8 R CA 1.377 57.392 56.100 -0.141 0.000 0.983 8 R CB -0.307 29.954 30.300 -0.065 0.000 0.874 8 R HN 0.294 nan 8.270 nan 0.000 0.451 9 I N 0.180 120.759 120.570 0.015 0.000 2.277 9 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 9 I C 1.375 177.544 176.117 0.086 0.000 1.094 9 I CA 1.277 62.623 61.300 0.076 0.000 1.393 9 I CB -0.192 37.919 38.000 0.186 0.000 1.078 9 I HN 0.166 nan 8.210 nan 0.000 0.417 10 D N 0.426 120.900 120.400 0.122 0.000 2.183 10 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 10 D C 2.043 178.388 176.300 0.075 0.000 0.969 10 D CA 1.047 55.121 54.000 0.123 0.000 0.842 10 D CB 0.007 40.913 40.800 0.177 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.040 120.179 120.200 0.031 0.000 2.307 11 E HA 0.218 4.568 4.350 -0.000 0.000 0.195 11 E C 1.361 177.963 176.600 0.004 0.000 0.975 11 E CA 0.505 56.936 56.400 0.053 0.000 0.878 11 E CB 0.788 30.522 29.700 0.058 0.000 0.845 11 E HN 0.190 nan 8.360 nan 0.000 0.488 12 G N 1.521 110.291 108.800 -0.050 0.000 2.725 12 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 12 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 12 G C -1.021 173.826 174.900 -0.090 0.000 1.357 12 G CA -0.175 44.881 45.100 -0.074 0.000 0.866 12 G HN 0.184 nan 8.290 nan 0.000 0.548 13 L N -0.161 121.010 121.223 -0.086 0.000 2.441 13 L HA 0.876 5.215 4.340 -0.000 0.000 0.270 13 L C -0.180 176.660 176.870 -0.051 0.000 0.973 13 L CA -0.640 54.167 54.840 -0.055 0.000 0.842 13 L CB 1.639 43.666 42.059 -0.055 0.000 1.239 13 L HN 0.783 nan 8.230 nan 0.000 0.406 14 R N 5.659 126.162 120.500 0.004 0.000 2.502 14 R HA 0.474 4.813 4.340 -0.000 0.000 0.300 14 R C -0.067 176.315 176.300 0.137 0.000 0.984 14 R CA -0.681 55.433 56.100 0.022 0.000 0.882 14 R CB 1.864 32.094 30.300 -0.116 0.000 1.180 14 R HN 0.714 nan 8.270 nan 0.000 0.444 15 L N 1.320 122.596 121.223 0.090 0.000 2.592 15 L HA 0.182 4.522 4.340 -0.000 0.000 0.227 15 L C 0.358 177.291 176.870 0.105 0.000 1.127 15 L CA 0.339 55.233 54.840 0.090 0.000 0.884 15 L CB -0.077 42.013 42.059 0.052 0.000 1.065 15 L HN 0.311 nan 8.230 nan 0.000 0.457 16 K N 0.850 121.334 120.400 0.140 0.000 2.259 16 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 16 K C -0.336 176.392 176.600 0.213 0.000 0.942 16 K CA -0.601 55.767 56.287 0.136 0.000 0.816 16 K CB 1.279 33.840 32.500 0.102 0.000 1.155 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 5.311 125.963 120.570 0.136 0.000 2.845 17 I HA -0.052 4.117 4.170 -0.000 0.000 0.296 17 I C -0.116 176.137 176.117 0.227 0.000 1.216 17 I CA 0.635 62.004 61.300 0.115 0.000 1.438 17 I CB -0.190 37.821 38.000 0.018 0.000 1.342 17 I HN 0.632 nan 8.210 nan 0.000 0.577 18 Y N 4.289 124.693 120.300 0.173 0.000 2.677 18 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.155 174.845 175.900 0.166 0.000 1.154 18 Y CA -1.615 56.577 58.100 0.153 0.000 1.070 18 Y CB 0.925 39.438 38.460 0.089 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.475 19 K N 2.351 122.899 120.400 0.247 0.000 2.185 19 K HA 0.199 4.519 4.320 -0.000 0.000 0.269 19 K C -0.781 175.917 176.600 0.164 0.000 0.987 19 K CA -0.793 55.516 56.287 0.038 0.000 0.865 19 K CB 1.173 33.635 32.500 -0.064 0.000 1.090 19 K HN 0.858 nan 8.250 nan 0.000 0.450 20 D N 0.928 121.352 120.400 0.040 0.000 2.325 20 D HA -0.088 4.552 4.640 -0.000 0.000 0.262 20 D C 1.103 177.428 176.300 0.041 0.000 1.263 20 D CA 0.004 54.090 54.000 0.143 0.000 1.020 20 D CB -0.031 40.842 40.800 0.122 0.000 1.117 20 D HN 0.552 nan 8.370 nan 0.000 0.545 21 T N -3.484 111.095 114.554 0.041 0.000 3.035 21 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 21 T C 1.065 175.714 174.700 -0.085 0.000 1.109 21 T CA 0.661 62.758 62.100 -0.005 0.000 1.119 21 T CB -0.150 68.734 68.868 0.027 0.000 0.900 21 T HN 0.382 nan 8.240 nan 0.000 0.503 22 E N 0.885 120.976 120.200 -0.183 0.000 2.472 22 E HA 0.251 4.600 4.350 -0.000 0.000 0.196 22 E C 1.499 177.695 176.600 -0.673 0.000 1.033 22 E CA 0.512 56.677 56.400 -0.392 0.000 0.886 22 E CB 0.331 29.763 29.700 -0.447 0.000 0.944 22 E HN 0.705 nan 8.360 nan 0.000 0.492 23 G N 1.382 109.885 108.800 -0.496 0.000 2.132 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.228 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.228 23 G C -0.215 174.401 174.900 -0.474 0.000 1.000 23 G CA -0.095 44.754 45.100 -0.420 0.000 0.693 23 G HN 0.257 nan 8.290 nan 0.000 0.515 24 Y N -0.674 119.518 120.300 -0.180 0.000 2.334 24 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 24 Y C 0.972 176.737 175.900 -0.224 0.000 1.130 24 Y CA -1.401 56.572 58.100 -0.213 0.000 1.163 24 Y CB 0.860 39.254 38.460 -0.110 0.000 1.207 24 Y HN 0.180 nan 8.280 nan 0.000 0.471 25 Y N 2.097 122.451 120.300 0.090 0.000 2.650 25 Y HA 0.114 4.664 4.550 -0.001 0.000 0.331 25 Y C 0.539 176.344 175.900 -0.158 0.000 1.165 25 Y CA 0.377 58.444 58.100 -0.055 0.000 1.473 25 Y CB 0.415 38.860 38.460 -0.024 0.000 1.224 25 Y HN 0.573 nan 8.280 nan 0.000 0.533 26 T N 4.575 119.003 114.554 -0.210 0.000 2.865 26 T HA 0.703 5.053 4.350 -0.000 0.000 0.294 26 T C -1.338 173.062 174.700 -0.500 0.000 1.119 26 T CA -0.714 61.142 62.100 -0.406 0.000 1.007 26 T CB 2.158 70.646 68.868 -0.633 0.000 1.225 26 T HN 0.508 nan 8.240 nan 0.000 0.515 27 I N -0.745 119.719 120.570 -0.176 0.000 3.066 27 I HA 0.576 4.746 4.170 -0.000 0.000 0.307 27 I C 0.445 176.723 176.117 0.270 0.000 1.366 27 I CA 0.510 61.867 61.300 0.096 0.000 0.972 27 I CB 1.611 39.674 38.000 0.106 0.000 1.307 27 I HN 0.933 nan 8.210 nan 0.000 0.470 28 G N 4.034 113.005 108.800 0.286 0.000 2.531 28 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.274 28 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.274 28 G C -0.154 174.860 174.900 0.191 0.000 1.159 28 G CA 0.285 45.504 45.100 0.199 0.000 0.969 28 G HN 0.790 nan 8.290 nan 0.000 0.554 29 I N 2.706 123.350 120.570 0.124 0.000 2.417 29 I HA 0.481 4.651 4.170 -0.000 0.000 0.283 29 I C 1.350 177.602 176.117 0.225 0.000 1.121 29 I CA 0.799 62.095 61.300 -0.007 0.000 1.211 29 I CB 0.316 38.012 38.000 -0.506 0.000 1.492 29 I HN 1.840 nan 8.210 nan 0.000 0.522 30 G N 2.902 111.901 108.800 0.332 0.000 2.221 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 30 G C 0.112 175.179 174.900 0.279 0.000 1.041 30 G CA -0.020 45.313 45.100 0.389 0.000 0.807 30 G HN 0.734 nan 8.290 nan 0.000 0.502 31 H N -0.306 118.855 119.070 0.151 0.000 2.846 31 H HA 0.528 5.084 4.556 -0.001 0.000 0.278 31 H C 0.645 175.965 175.328 -0.012 0.000 1.117 31 H CA -0.860 55.221 56.048 0.054 0.000 1.406 31 H CB 0.436 30.251 29.762 0.088 0.000 1.445 31 H HN 0.374 nan 8.280 nan 0.000 0.469 32 L N 5.646 126.617 121.223 -0.420 0.000 2.462 32 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 32 L C -0.122 176.526 176.870 -0.371 0.000 1.166 32 L CA 0.531 55.189 54.840 -0.304 0.000 0.880 32 L CB 0.209 42.121 42.059 -0.245 0.000 1.142 32 L HN 0.872 nan 8.230 nan 0.000 0.473 33 L N 3.173 124.302 121.223 -0.157 0.000 2.221 33 L HA 0.244 4.584 4.340 -0.000 0.000 0.202 33 L C 0.808 177.640 176.870 -0.063 0.000 1.074 33 L CA 0.784 55.583 54.840 -0.069 0.000 0.795 33 L CB -0.009 42.062 42.059 0.019 0.000 0.960 33 L HN 0.821 nan 8.230 nan 0.000 0.458 34 T N -1.782 112.744 114.554 -0.046 0.000 2.907 34 T HA 0.171 4.521 4.350 -0.000 0.000 0.344 34 T C -0.644 173.983 174.700 -0.121 0.000 1.675 34 T CA -0.686 61.374 62.100 -0.067 0.000 1.076 34 T CB 1.257 70.129 68.868 0.008 0.000 1.483 34 T HN 0.012 nan 8.240 nan 0.000 0.487 35 K N 1.291 121.542 120.400 -0.249 0.000 2.404 35 K HA 0.195 4.514 4.320 -0.000 0.000 0.194 35 K C 0.968 177.517 176.600 -0.084 0.000 1.023 35 K CA -0.118 55.904 56.287 -0.442 0.000 1.094 35 K CB 0.349 32.410 32.500 -0.732 0.000 0.841 35 K HN 0.533 nan 8.250 nan 0.000 0.523 36 S N 1.734 117.445 115.700 0.019 0.000 2.601 36 S HA 0.187 4.657 4.470 -0.000 0.000 0.271 36 S C -1.720 172.999 174.600 0.199 0.000 1.305 36 S CA -1.183 57.071 58.200 0.089 0.000 1.022 36 S CB 1.054 64.290 63.200 0.059 0.000 0.940 36 S HN -0.132 nan 8.310 nan 0.000 0.525 37 P HA 0.097 nan 4.420 nan 0.000 0.237 37 P C 0.210 177.697 177.300 0.312 0.000 1.178 37 P CA 0.393 63.605 63.100 0.187 0.000 0.766 37 P CB -0.035 31.728 31.700 0.105 0.000 0.876 38 S N 0.178 116.029 115.700 0.252 0.000 2.480 38 S HA 0.243 4.712 4.470 -0.000 0.000 0.286 38 S C 0.905 175.501 174.600 -0.007 0.000 1.180 38 S CA -0.670 57.614 58.200 0.141 0.000 1.075 38 S CB 0.368 63.600 63.200 0.053 0.000 0.996 38 S HN -0.140 nan 8.310 nan 0.000 0.487 39 L N 5.752 126.882 121.223 -0.155 0.000 2.376 39 L HA 0.131 4.470 4.340 -0.000 0.000 0.219 39 L C 1.587 178.286 176.870 -0.286 0.000 1.133 39 L CA 1.536 56.073 54.840 -0.505 0.000 0.816 39 L CB -0.500 41.361 42.059 -0.330 0.000 0.933 39 L HN 0.630 nan 8.230 nan 0.000 0.449 40 N N 0.060 118.677 118.700 -0.138 0.000 2.207 40 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 40 N C 1.846 177.306 175.510 -0.084 0.000 1.020 40 N CA 1.296 54.290 53.050 -0.093 0.000 0.858 40 N CB -0.245 38.214 38.487 -0.047 0.000 0.991 40 N HN 0.454 nan 8.380 nan 0.000 0.427 41 A N 1.448 124.229 122.820 -0.065 0.000 1.940 41 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 41 A C 2.401 179.946 177.584 -0.066 0.000 1.176 41 A CA 1.908 53.919 52.037 -0.042 0.000 0.631 41 A CB -0.732 18.263 19.000 -0.009 0.000 0.814 41 A HN 0.320 nan 8.150 nan 0.000 0.446 42 A N -0.144 122.596 122.820 -0.134 0.000 1.858 42 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 42 A C 2.115 179.626 177.584 -0.121 0.000 1.190 42 A CA 1.865 53.806 52.037 -0.159 0.000 0.617 42 A CB -0.492 18.250 19.000 -0.430 0.000 0.827 42 A HN 0.530 nan 8.150 nan 0.000 0.443 43 K N -0.455 119.858 120.400 -0.146 0.000 2.152 43 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 43 K C 2.429 178.997 176.600 -0.052 0.000 1.048 43 K CA 1.372 57.604 56.287 -0.091 0.000 0.933 43 K CB -0.185 32.262 32.500 -0.087 0.000 0.721 43 K HN 0.476 nan 8.250 nan 0.000 0.447 44 S N 0.809 116.479 115.700 -0.050 0.000 2.371 44 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 44 S C 1.783 176.373 174.600 -0.017 0.000 1.029 44 S CA 1.004 59.186 58.200 -0.029 0.000 0.978 44 S CB -0.006 63.177 63.200 -0.028 0.000 0.833 44 S HN 0.189 nan 8.310 nan 0.000 0.466 45 E N 0.919 121.110 120.200 -0.016 0.000 2.110 45 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 45 E C 2.062 178.675 176.600 0.020 0.000 0.988 45 E CA 0.740 57.142 56.400 0.003 0.000 0.804 45 E CB -0.567 29.135 29.700 0.004 0.000 0.745 45 E HN 0.442 nan 8.360 nan 0.000 0.458 46 L N 1.934 123.164 121.223 0.011 0.000 2.046 46 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 46 L C 1.514 178.390 176.870 0.009 0.000 1.077 46 L CA 1.898 56.752 54.840 0.022 0.000 0.747 46 L CB -0.510 41.554 42.059 0.008 0.000 0.896 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.450 119.950 120.400 -0.001 0.000 2.144 47 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 47 D C 2.118 178.418 176.300 -0.000 0.000 0.984 47 D CA 1.359 55.357 54.000 -0.003 0.000 0.834 47 D CB -0.072 40.724 40.800 -0.007 0.000 0.955 47 D HN 0.433 nan 8.370 nan 0.000 0.465 48 K N 0.752 121.153 120.400 0.002 0.000 2.097 48 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 48 K C 1.918 178.522 176.600 0.007 0.000 1.049 48 K CA 1.333 57.623 56.287 0.004 0.000 0.933 48 K CB 0.005 32.508 32.500 0.006 0.000 0.717 48 K HN 0.022 nan 8.250 nan 0.000 0.442 49 A N 0.829 123.657 122.820 0.013 0.000 1.970 49 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 49 A C 1.918 179.492 177.584 -0.017 0.000 1.170 49 A CA 0.866 52.905 52.037 0.004 0.000 0.645 49 A CB -0.201 18.808 19.000 0.015 0.000 0.816 49 A HN 0.293 nan 8.150 nan 0.000 0.447 50 I N -1.196 119.367 120.570 -0.013 0.000 2.852 50 I HA 0.100 4.270 4.170 -0.000 0.000 0.264 50 I C 1.802 177.915 176.117 -0.007 0.000 1.179 50 I CA 1.293 62.585 61.300 -0.013 0.000 1.480 50 I CB -1.453 36.543 38.000 -0.008 0.000 1.111 50 I HN 0.511 nan 8.210 nan 0.000 0.441 51 G N 2.713 111.510 108.800 -0.004 0.000 2.149 51 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 51 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 51 G C 0.391 175.289 174.900 -0.002 0.000 1.018 51 G CA 0.539 45.638 45.100 -0.003 0.000 0.728 51 G HN 0.593 nan 8.290 nan 0.000 0.508 52 R N -2.275 118.223 120.500 -0.002 0.000 2.829 52 R HA 0.514 4.854 4.340 -0.000 0.000 0.267 52 R C -1.160 175.139 176.300 -0.002 0.000 1.051 52 R CA -0.982 55.117 56.100 -0.002 0.000 0.927 52 R CB 0.148 30.448 30.300 -0.001 0.000 1.292 52 R HN 0.002 nan 8.270 nan 0.000 0.445 53 N N 0.728 119.426 118.700 -0.002 0.000 2.555 53 N HA 0.073 4.813 4.740 -0.000 0.000 0.244 53 N C 0.532 176.041 175.510 -0.002 0.000 1.114 53 N CA 0.174 53.222 53.050 -0.003 0.000 0.963 53 N CB 1.349 39.834 38.487 -0.003 0.000 1.276 53 N HN 0.660 nan 8.380 nan 0.000 0.510 54 T N -0.188 114.364 114.554 -0.003 0.000 3.014 54 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 54 T C 1.028 175.727 174.700 -0.001 0.000 1.078 54 T CA 0.342 62.442 62.100 0.000 0.000 1.135 54 T CB -0.110 68.759 68.868 0.002 0.000 0.895 54 T HN 0.474 nan 8.240 nan 0.000 0.480 55 N N 0.647 119.343 118.700 -0.006 0.000 2.800 55 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 55 N C 0.919 176.424 175.510 -0.008 0.000 1.078 55 N CA 1.584 54.630 53.050 -0.008 0.000 0.804 55 N CB -1.556 36.929 38.487 -0.003 0.000 1.135 55 N HN 1.204 nan 8.380 nan 0.000 0.565 56 G N -2.846 105.948 108.800 -0.009 0.000 2.143 56 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 56 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 56 G C -0.187 174.724 174.900 0.019 0.000 0.981 56 G CA 0.346 45.442 45.100 -0.006 0.000 0.665 56 G HN 0.949 nan 8.290 nan 0.000 0.528 57 V N 1.535 121.461 119.914 0.021 0.000 2.760 57 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 57 V C 0.365 176.475 176.094 0.028 0.000 1.077 57 V CA -0.460 61.859 62.300 0.032 0.000 0.910 57 V CB 1.972 33.811 31.823 0.026 0.000 1.008 57 V HN 0.767 nan 8.190 nan 0.000 0.424 58 I N 0.768 121.360 120.570 0.036 0.000 3.108 58 I HA 0.907 5.077 4.170 -0.000 0.000 0.312 58 I C 0.275 176.410 176.117 0.030 0.000 1.095 58 I CA -0.616 60.702 61.300 0.030 0.000 1.000 58 I CB 2.527 40.547 38.000 0.034 0.000 1.229 58 I HN 0.668 nan 8.210 nan 0.000 0.454 59 T N -1.024 113.545 114.554 0.024 0.000 2.862 59 T HA 0.306 4.656 4.350 -0.000 0.000 0.276 59 T C 0.791 175.508 174.700 0.028 0.000 0.974 59 T CA -0.493 61.621 62.100 0.023 0.000 0.966 59 T CB 1.708 70.586 68.868 0.017 0.000 1.072 59 T HN 0.883 nan 8.240 nan 0.000 0.538 60 K N -0.003 120.412 120.400 0.025 0.000 2.063 60 K HA -0.171 4.148 4.320 -0.000 0.000 0.208 60 K C 1.447 178.068 176.600 0.035 0.000 1.048 60 K CA 1.890 58.194 56.287 0.028 0.000 0.928 60 K CB -0.348 32.164 32.500 0.020 0.000 0.713 60 K HN 0.596 nan 8.250 nan 0.000 0.442 61 D N 0.600 121.017 120.400 0.028 0.000 2.144 61 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 61 D C 1.637 177.959 176.300 0.036 0.000 0.984 61 D CA 1.125 55.142 54.000 0.029 0.000 0.834 61 D CB -0.009 40.801 40.800 0.017 0.000 0.955 61 D HN 0.363 nan 8.370 nan 0.000 0.465 62 E N 0.325 120.543 120.200 0.030 0.000 2.072 62 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 62 E C 2.100 178.724 176.600 0.039 0.000 0.985 62 E CA 0.882 57.298 56.400 0.025 0.000 0.801 62 E CB -0.025 29.685 29.700 0.017 0.000 0.750 62 E HN 0.195 nan 8.360 nan 0.000 0.452 63 A N 1.322 124.174 122.820 0.054 0.000 1.908 63 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 63 A C 1.915 179.583 177.584 0.140 0.000 1.181 63 A CA 1.614 53.699 52.037 0.080 0.000 0.627 63 A CB -0.425 18.618 19.000 0.071 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.445 64 E N -0.752 119.531 120.200 0.138 0.000 2.150 64 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 64 E C 2.053 178.770 176.600 0.196 0.000 0.985 64 E CA 1.130 57.657 56.400 0.212 0.000 0.814 64 E CB -0.057 29.725 29.700 0.136 0.000 0.752 64 E HN 0.647 nan 8.360 nan 0.000 0.466 65 K N 0.797 121.265 120.400 0.113 0.000 2.002 65 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 65 K C 2.072 178.724 176.600 0.087 0.000 1.048 65 K CA 0.976 57.308 56.287 0.075 0.000 0.930 65 K CB -0.032 32.488 32.500 0.032 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.191 121.451 121.223 0.061 0.000 2.042 66 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 66 L C 2.455 179.449 176.870 0.207 0.000 1.076 66 L CA 1.048 55.889 54.840 0.002 0.000 0.749 66 L CB -0.572 41.371 42.059 -0.193 0.000 0.893 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.690 121.720 119.950 0.134 0.000 2.095 67 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 67 F C 2.419 178.397 175.800 0.297 0.000 1.104 67 F CA 1.554 59.706 58.000 0.254 0.000 1.232 67 F CB -0.549 38.594 39.000 0.238 0.000 0.987 67 F HN 0.113 nan 8.300 nan 0.000 0.475 68 N N 0.568 119.376 118.700 0.181 0.000 2.069 68 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 68 N C 1.883 177.454 175.510 0.103 0.000 1.031 68 N CA 1.763 54.892 53.050 0.132 0.000 0.852 68 N CB -0.707 37.828 38.487 0.081 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N 0.239 120.099 119.800 0.100 0.000 2.084 69 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 69 Q C 1.044 177.099 176.000 0.092 0.000 0.978 69 Q CA 1.147 56.997 55.803 0.078 0.000 0.844 69 Q CB -0.040 28.734 28.738 0.060 0.000 0.898 69 Q HN 0.368 nan 8.270 nan 0.000 0.426 70 D N -0.225 120.269 120.400 0.156 0.000 2.178 70 D HA -0.091 4.548 4.640 -0.000 0.000 0.202 70 D C 1.942 178.346 176.300 0.174 0.000 0.974 70 D CA 0.701 54.802 54.000 0.169 0.000 0.841 70 D CB 0.045 41.011 40.800 0.277 0.000 0.953 70 D HN 0.043 nan 8.370 nan 0.000 0.478 71 V N 1.032 121.005 119.914 0.100 0.000 2.323 71 V HA -0.202 3.917 4.120 -0.000 0.000 0.244 71 V C 2.144 178.210 176.094 -0.047 0.000 1.041 71 V CA 1.581 63.839 62.300 -0.069 0.000 1.025 71 V CB -0.384 31.067 31.823 -0.619 0.000 0.656 71 V HN 0.055 nan 8.190 nan 0.000 0.451 72 D N 0.426 120.820 120.400 -0.010 0.000 2.133 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 72 D C 2.107 178.405 176.300 -0.004 0.000 0.997 72 D CA 1.753 55.758 54.000 0.008 0.000 0.840 72 D CB -0.149 40.674 40.800 0.038 0.000 0.947 72 D HN 0.391 nan 8.370 nan 0.000 0.452 73 A N 0.129 122.953 122.820 0.006 0.000 1.969 73 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 73 A C 2.299 179.866 177.584 -0.029 0.000 1.169 73 A CA 1.990 54.021 52.037 -0.010 0.000 0.635 73 A CB -0.692 18.305 19.000 -0.004 0.000 0.810 73 A HN 0.290 nan 8.150 nan 0.000 0.445 74 A N -0.467 122.346 122.820 -0.012 0.000 1.873 74 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 74 A C 2.210 179.748 177.584 -0.077 0.000 1.186 74 A CA 1.652 53.676 52.037 -0.021 0.000 0.616 74 A CB -0.913 18.127 19.000 0.066 0.000 0.823 74 A HN 0.348 nan 8.150 nan 0.000 0.442 75 V N 0.000 119.864 119.914 -0.083 0.000 2.287 75 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 75 V C 2.624 178.612 176.094 -0.177 0.000 1.053 75 V CA 2.345 64.550 62.300 -0.157 0.000 1.027 75 V CB -0.818 30.952 31.823 -0.088 0.000 0.646 75 V HN 0.518 nan 8.190 nan 0.000 0.447 76 R N -0.047 120.392 120.500 -0.101 0.000 2.120 76 R HA -0.102 4.237 4.340 -0.000 0.000 0.234 76 R C 2.409 178.653 176.300 -0.094 0.000 1.123 76 R CA 1.265 57.314 56.100 -0.085 0.000 0.975 76 R CB -0.702 29.571 30.300 -0.045 0.000 0.866 76 R HN 0.623 nan 8.270 nan 0.000 0.446 77 G N 0.821 109.564 108.800 -0.094 0.000 2.418 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 77 G C 1.399 176.231 174.900 -0.114 0.000 1.158 77 G CA 0.486 45.533 45.100 -0.088 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.427 120.892 120.570 -0.176 0.000 2.202 78 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 78 I C 2.635 178.625 176.117 -0.212 0.000 1.091 78 I CA 0.755 61.917 61.300 -0.229 0.000 1.368 78 I CB -0.175 37.565 38.000 -0.433 0.000 1.058 78 I HN 0.120 nan 8.210 nan 0.000 0.410 79 L N 0.064 121.146 121.223 -0.234 0.000 2.191 79 L HA -0.160 4.179 4.340 -0.000 0.000 0.212 79 L C 2.415 179.240 176.870 -0.076 0.000 1.103 79 L CA 1.180 55.932 54.840 -0.146 0.000 0.769 79 L CB -0.602 41.387 42.059 -0.116 0.000 0.908 79 L HN 0.188 nan 8.230 nan 0.000 0.438 80 R N -0.329 120.128 120.500 -0.072 0.000 2.275 80 R HA 0.034 4.373 4.340 -0.000 0.000 0.199 80 R C 0.695 176.972 176.300 -0.038 0.000 0.989 80 R CA -0.057 56.016 56.100 -0.045 0.000 1.016 80 R CB -0.226 30.050 30.300 -0.041 0.000 0.918 80 R HN 0.258 nan 8.270 nan 0.000 0.473 81 N N 1.052 119.723 118.700 -0.048 0.000 2.408 81 N HA 0.079 4.819 4.740 -0.000 0.000 0.257 81 N C 0.524 176.023 175.510 -0.018 0.000 1.064 81 N CA 0.083 53.113 53.050 -0.034 0.000 0.952 81 N CB 1.639 40.102 38.487 -0.039 0.000 1.093 81 N HN 0.023 nan 8.380 nan 0.000 0.490 82 A N 4.572 127.386 122.820 -0.010 0.000 1.978 82 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 82 A C 1.864 179.452 177.584 0.006 0.000 1.170 82 A CA 1.516 53.553 52.037 -0.000 0.000 0.636 82 A CB -0.029 18.971 19.000 -0.000 0.000 0.810 82 A HN 0.699 nan 8.150 nan 0.000 0.448 83 K N -1.204 119.199 120.400 0.006 0.000 2.211 83 K HA 0.257 4.577 4.320 -0.000 0.000 0.201 83 K C 1.872 178.486 176.600 0.024 0.000 1.052 83 K CA 0.975 57.271 56.287 0.015 0.000 0.973 83 K CB -0.122 32.388 32.500 0.017 0.000 0.766 83 K HN 0.499 nan 8.250 nan 0.000 0.466 84 M N 0.031 119.640 119.600 0.014 0.000 2.357 84 M HA -0.001 4.478 4.480 -0.000 0.000 0.266 84 M C 2.050 178.381 176.300 0.051 0.000 1.095 84 M CA 0.974 56.289 55.300 0.026 0.000 1.156 84 M CB -0.017 32.579 32.600 -0.007 0.000 1.365 84 M HN -0.033 nan 8.290 nan 0.000 0.447 85 K N 1.096 121.512 120.400 0.026 0.000 2.059 85 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 85 K C -1.065 175.605 176.600 0.115 0.000 1.050 85 K CA 1.788 58.108 56.287 0.055 0.000 0.927 85 K CB -0.832 31.683 32.500 0.024 0.000 0.714 85 K HN 0.152 nan 8.250 nan 0.000 0.447 86 P HA -0.079 nan 4.420 nan 0.000 0.221 86 P C 1.319 178.672 177.300 0.088 0.000 1.150 86 P CA 0.803 63.947 63.100 0.074 0.000 0.800 86 P CB 0.096 31.823 31.700 0.046 0.000 0.787 87 V N -1.087 118.887 119.914 0.100 0.000 2.379 87 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 87 V C 2.425 178.605 176.094 0.144 0.000 1.044 87 V CA 1.541 63.904 62.300 0.105 0.000 1.036 87 V CB -1.387 30.496 31.823 0.099 0.000 0.664 87 V HN 0.007 nan 8.190 nan 0.000 0.453 88 Y N 1.443 121.760 120.300 0.028 0.000 2.181 88 Y HA -0.238 4.311 4.550 -0.002 0.000 0.288 88 Y C 2.273 178.190 175.900 0.028 0.000 1.146 88 Y CA 2.009 60.124 58.100 0.024 0.000 1.164 88 Y CB -0.212 38.253 38.460 0.009 0.000 0.982 88 Y HN 0.299 nan 8.280 nan 0.000 0.515 89 D N -0.782 119.708 120.400 0.151 0.000 2.264 89 D HA -0.140 4.499 4.640 -0.000 0.000 0.208 89 D C 2.322 178.625 176.300 0.005 0.000 0.966 89 D CA 1.445 55.481 54.000 0.061 0.000 0.864 89 D CB -0.321 40.540 40.800 0.103 0.000 0.933 89 D HN 0.484 nan 8.370 nan 0.000 0.499 90 S N -1.131 114.585 115.700 0.026 0.000 2.527 90 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 90 S C 0.982 175.605 174.600 0.039 0.000 0.985 90 S CA -0.052 58.167 58.200 0.033 0.000 0.921 90 S CB 0.094 63.324 63.200 0.049 0.000 0.772 90 S HN 0.048 nan 8.310 nan 0.000 0.529 91 M N 2.775 122.370 119.600 -0.008 0.000 2.471 91 M HA 0.331 4.811 4.480 -0.000 0.000 0.309 91 M C 0.014 176.252 176.300 -0.104 0.000 1.186 91 M CA -0.810 54.484 55.300 -0.011 0.000 1.008 91 M CB 1.044 33.612 32.600 -0.054 0.000 1.551 91 M HN 0.331 nan 8.290 nan 0.000 0.477 92 D N 0.836 121.169 120.400 -0.111 0.000 2.398 92 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 92 D C 0.608 176.794 176.300 -0.191 0.000 1.227 92 D CA -0.291 53.626 54.000 -0.137 0.000 0.980 92 D CB 0.842 41.556 40.800 -0.143 0.000 1.106 92 D HN 0.659 nan 8.370 nan 0.000 0.493 93 A N 0.429 123.158 122.820 -0.152 0.000 1.933 93 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 93 A C 2.368 179.853 177.584 -0.164 0.000 1.175 93 A CA 1.492 53.453 52.037 -0.127 0.000 0.628 93 A CB -0.858 18.122 19.000 -0.034 0.000 0.814 93 A HN 0.429 nan 8.150 nan 0.000 0.444 94 V N 0.053 119.801 119.914 -0.277 0.000 2.244 94 V HA -0.267 3.852 4.120 -0.000 0.000 0.244 94 V C 2.591 178.405 176.094 -0.466 0.000 1.042 94 V CA 2.223 64.198 62.300 -0.542 0.000 1.006 94 V CB -0.874 30.522 31.823 -0.711 0.000 0.641 94 V HN 0.544 nan 8.190 nan 0.000 0.446 95 R N -0.149 120.118 120.500 -0.388 0.000 2.105 95 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 95 R C 2.488 178.673 176.300 -0.192 0.000 1.135 95 R CA 1.456 57.371 56.100 -0.307 0.000 0.967 95 R CB -0.416 29.668 30.300 -0.359 0.000 0.861 95 R HN 0.480 nan 8.270 nan 0.000 0.442 96 R N 0.405 120.775 120.500 -0.216 0.000 2.105 96 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 96 R C 2.373 178.675 176.300 0.003 0.000 1.135 96 R CA 1.407 57.392 56.100 -0.192 0.000 0.967 96 R CB -0.380 29.653 30.300 -0.444 0.000 0.861 96 R HN 0.235 nan 8.270 nan 0.000 0.442 97 A N 1.182 123.978 122.820 -0.041 0.000 1.902 97 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 97 A C 2.370 179.962 177.584 0.013 0.000 1.181 97 A CA 1.678 53.735 52.037 0.033 0.000 0.623 97 A CB -0.633 18.453 19.000 0.145 0.000 0.818 97 A HN 0.404 nan 8.150 nan 0.000 0.443 98 A N -0.853 121.935 122.820 -0.054 0.000 1.933 98 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 98 A C 2.267 179.867 177.584 0.027 0.000 1.175 98 A CA 1.876 53.916 52.037 0.005 0.000 0.628 98 A CB -0.498 18.500 19.000 -0.003 0.000 0.814 98 A HN 0.581 nan 8.150 nan 0.000 0.444 99 M N -0.611 119.009 119.600 0.033 0.000 2.175 99 M HA -0.069 4.410 4.480 -0.000 0.000 0.264 99 M C 1.887 178.211 176.300 0.041 0.000 1.063 99 M CA 1.533 56.858 55.300 0.040 0.000 1.119 99 M CB -0.300 32.377 32.600 0.129 0.000 1.377 99 M HN 0.457 nan 8.290 nan 0.000 0.415 100 I N 0.115 120.736 120.570 0.086 0.000 2.226 100 I HA -0.343 3.826 4.170 -0.000 0.000 0.245 100 I C 2.346 178.502 176.117 0.064 0.000 1.100 100 I CA 1.100 62.436 61.300 0.060 0.000 1.374 100 I CB -0.894 37.139 38.000 0.054 0.000 1.057 100 I HN 0.442 nan 8.210 nan 0.000 0.413 101 N N 1.374 120.103 118.700 0.049 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.000 0.000 0.191 101 N C 1.971 177.543 175.510 0.103 0.000 1.031 101 N CA 1.830 54.926 53.050 0.077 0.000 0.852 101 N CB -0.107 38.440 38.487 0.100 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.061 119.535 119.600 -0.008 0.000 2.086 102 M HA -0.140 4.339 4.480 -0.000 0.000 0.261 102 M C 2.256 178.475 176.300 -0.135 0.000 1.067 102 M CA 1.136 56.327 55.300 -0.181 0.000 1.116 102 M CB -0.232 32.095 32.600 -0.456 0.000 1.348 102 M HN -0.065 nan 8.290 nan 0.000 0.407 103 V N -0.078 119.793 119.914 -0.071 0.000 2.343 103 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 103 V C 2.121 178.233 176.094 0.030 0.000 1.051 103 V CA 1.911 64.183 62.300 -0.048 0.000 1.036 103 V CB -0.803 30.989 31.823 -0.051 0.000 0.654 103 V HN 0.397 nan 8.190 nan 0.000 0.451 104 F N 0.637 120.563 119.950 -0.040 0.000 2.120 104 F HA -0.294 4.233 4.527 -0.001 0.000 0.300 104 F C 2.601 178.416 175.800 0.026 0.000 1.095 104 F CA 2.482 60.487 58.000 0.007 0.000 1.249 104 F CB -0.080 38.946 39.000 0.044 0.000 0.995 104 F HN 0.151 nan 8.300 nan 0.000 0.480 105 Q N 0.087 120.058 119.800 0.285 0.000 2.096 105 Q HA -0.149 4.191 4.340 -0.000 0.000 0.197 105 Q C 2.003 178.046 176.000 0.072 0.000 0.964 105 Q CA 1.706 57.639 55.803 0.217 0.000 0.838 105 Q CB -0.072 28.824 28.738 0.264 0.000 0.906 105 Q HN 0.642 nan 8.270 nan 0.000 0.444 106 M N -2.240 117.357 119.600 -0.005 0.000 2.333 106 M HA 0.391 4.871 4.480 -0.000 0.000 0.257 106 M C 0.431 176.700 176.300 -0.052 0.000 1.078 106 M CA 0.582 55.860 55.300 -0.037 0.000 1.005 106 M CB 1.160 33.711 32.600 -0.083 0.000 1.444 106 M HN 0.091 nan 8.290 nan 0.000 0.496 107 G N 2.581 111.339 108.800 -0.070 0.000 2.728 107 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 107 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 107 G C -0.024 174.835 174.900 -0.068 0.000 1.337 107 G CA 0.136 45.192 45.100 -0.073 0.000 0.861 107 G HN 0.700 nan 8.290 nan 0.000 0.597 108 E N -0.056 120.106 120.200 -0.063 0.000 2.209 108 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 108 E C 2.297 178.875 176.600 -0.037 0.000 0.993 108 E CA 2.314 58.681 56.400 -0.056 0.000 0.819 108 E CB -0.208 29.460 29.700 -0.053 0.000 0.745 108 E HN 0.720 nan 8.360 nan 0.000 0.477 109 T N -0.567 113.969 114.554 -0.030 0.000 2.639 109 T HA -0.048 4.302 4.350 -0.000 0.000 0.261 109 T C 2.006 176.715 174.700 0.015 0.000 1.053 109 T CA 0.978 63.074 62.100 -0.008 0.000 1.158 109 T CB -1.124 67.738 68.868 -0.009 0.000 0.863 109 T HN 0.344 nan 8.240 nan 0.000 0.413 110 G N 1.218 110.025 108.800 0.012 0.000 2.505 110 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 110 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 110 G C 1.688 176.637 174.900 0.081 0.000 1.145 110 G CA 1.167 46.298 45.100 0.052 0.000 0.761 110 G HN 0.444 nan 8.290 nan 0.000 0.571 111 V N 1.393 121.279 119.914 -0.047 0.000 2.283 111 V HA -0.036 4.084 4.120 -0.000 0.000 0.243 111 V C 3.321 179.447 176.094 0.054 0.000 1.039 111 V CA 1.800 64.013 62.300 -0.145 0.000 1.016 111 V CB -0.936 30.755 31.823 -0.220 0.000 0.650 111 V HN 0.481 nan 8.190 nan 0.000 0.449 112 A N 0.778 123.615 122.820 0.029 0.000 2.009 112 A HA -0.220 4.099 4.320 -0.000 0.000 0.222 112 A C 2.190 179.840 177.584 0.112 0.000 1.175 112 A CA 1.972 54.040 52.037 0.052 0.000 0.651 112 A CB -1.188 17.823 19.000 0.018 0.000 0.815 112 A HN 0.618 nan 8.150 nan 0.000 0.459 113 G N -2.663 106.235 108.800 0.164 0.000 2.807 113 G HA2 0.133 4.093 3.960 -0.000 0.000 0.207 113 G HA3 0.133 4.093 3.960 -0.000 0.000 0.207 113 G C 0.328 175.290 174.900 0.104 0.000 1.151 113 G CA 0.154 45.338 45.100 0.141 0.000 0.800 113 G HN 0.377 nan 8.290 nan 0.000 0.523 114 F N 0.899 120.835 119.950 -0.022 0.000 2.925 114 F HA 0.255 4.781 4.527 -0.002 0.000 0.302 114 F C 1.959 177.757 175.800 -0.003 0.000 1.189 114 F CA -0.768 57.225 58.000 -0.012 0.000 1.346 114 F CB -0.040 38.939 39.000 -0.036 0.000 0.954 114 F HN -0.053 nan 8.300 nan 0.000 0.506 115 T N -0.455 114.153 114.554 0.091 0.000 2.624 115 T HA -0.258 4.091 4.350 -0.000 0.000 0.268 115 T C 2.022 176.752 174.700 0.050 0.000 1.041 115 T CA 1.942 64.080 62.100 0.063 0.000 1.159 115 T CB -0.105 68.778 68.868 0.025 0.000 0.863 115 T HN 0.274 nan 8.240 nan 0.000 0.434 116 N N 1.239 119.952 118.700 0.022 0.000 2.069 116 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 116 N C 2.197 177.731 175.510 0.040 0.000 1.031 116 N CA 1.518 54.576 53.050 0.013 0.000 0.852 116 N CB -0.661 37.818 38.487 -0.015 0.000 1.018 116 N HN 0.366 nan 8.380 nan 0.000 0.423 117 S N 1.166 116.916 115.700 0.084 0.000 2.383 117 S HA 0.014 4.483 4.470 -0.000 0.000 0.227 117 S C 2.045 176.714 174.600 0.114 0.000 1.026 117 S CA 0.799 59.075 58.200 0.126 0.000 0.981 117 S CB -0.152 63.196 63.200 0.247 0.000 0.818 117 S HN 0.298 nan 8.310 nan 0.000 0.472 118 M N 0.936 120.610 119.600 0.123 0.000 2.159 118 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 118 M C 2.492 178.823 176.300 0.051 0.000 1.063 118 M CA 1.183 56.540 55.300 0.095 0.000 1.110 118 M CB -0.364 32.291 32.600 0.093 0.000 1.374 118 M HN 0.258 nan 8.290 nan 0.000 0.411 119 R N 0.626 121.146 120.500 0.033 0.000 2.081 119 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 119 R C 1.980 178.260 176.300 -0.033 0.000 1.131 119 R CA 1.561 57.662 56.100 0.001 0.000 0.960 119 R CB -0.127 30.172 30.300 -0.001 0.000 0.856 119 R HN 0.325 nan 8.270 nan 0.000 0.436 120 M N -0.112 119.469 119.600 -0.031 0.000 2.175 120 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 120 M C 2.317 178.525 176.300 -0.152 0.000 1.063 120 M CA 1.686 56.936 55.300 -0.083 0.000 1.119 120 M CB -0.081 32.493 32.600 -0.043 0.000 1.377 120 M HN 0.196 nan 8.290 nan 0.000 0.415 121 M N -0.462 119.107 119.600 -0.053 0.000 2.065 121 M HA -0.295 4.185 4.480 -0.000 0.000 0.259 121 M C 2.310 178.508 176.300 -0.170 0.000 1.069 121 M CA 1.965 57.234 55.300 -0.052 0.000 1.110 121 M CB -0.513 32.187 32.600 0.167 0.000 1.328 121 M HN 0.267 nan 8.290 nan 0.000 0.405 122 Q N 0.334 120.096 119.800 -0.065 0.000 2.197 122 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 122 Q C 1.576 177.495 176.000 -0.134 0.000 0.984 122 Q CA 1.592 57.362 55.803 -0.055 0.000 0.869 122 Q CB 0.006 28.735 28.738 -0.016 0.000 0.906 122 Q HN 0.568 nan 8.270 nan 0.000 0.426 123 Q N -0.250 119.436 119.800 -0.190 0.000 2.444 123 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 123 Q C -0.375 175.409 176.000 -0.359 0.000 0.948 123 Q CA 0.337 56.011 55.803 -0.214 0.000 0.946 123 Q CB 0.431 29.064 28.738 -0.174 0.000 1.027 123 Q HN 0.233 nan 8.270 nan 0.000 0.513 124 K N -0.275 119.731 120.400 -0.657 0.000 3.281 124 K HA -0.208 4.111 4.320 -0.000 0.000 0.295 124 K C -0.587 175.249 176.600 -1.273 0.000 1.233 124 K CA 0.624 56.166 56.287 -1.240 0.000 0.866 124 K CB -1.465 30.689 32.500 -0.577 0.000 1.265 124 K HN 0.259 nan 8.250 nan 0.000 0.482 125 R N 0.498 120.509 120.500 -0.816 0.000 3.657 125 R HA 0.096 4.436 4.340 -0.000 0.000 0.220 125 R C 0.757 176.872 176.300 -0.307 0.000 1.548 125 R CA -0.285 55.547 56.100 -0.447 0.000 1.465 125 R CB -0.304 29.851 30.300 -0.241 0.000 1.330 125 R HN 0.262 nan 8.270 nan 0.000 0.707 126 W N 0.565 121.869 121.300 0.006 0.000 2.335 126 W HA -0.194 4.467 4.660 0.001 0.000 0.311 126 W C 1.306 177.834 176.519 0.016 0.000 1.213 126 W CA 0.647 57.998 57.345 0.010 0.000 1.274 126 W CB -0.131 29.330 29.460 0.001 0.000 1.148 126 W HN 0.356 nan 8.180 nan 0.000 0.498 127 D N 0.203 120.719 120.400 0.192 0.000 2.123 127 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 127 D C 1.784 178.134 176.300 0.084 0.000 0.992 127 D CA 1.673 55.746 54.000 0.122 0.000 0.833 127 D CB -0.419 40.430 40.800 0.082 0.000 0.954 127 D HN 0.279 nan 8.370 nan 0.000 0.455 128 E N 0.274 120.503 120.200 0.050 0.000 2.072 128 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 128 E C 2.120 178.751 176.600 0.051 0.000 0.985 128 E CA 0.985 57.402 56.400 0.028 0.000 0.801 128 E CB -0.100 29.596 29.700 -0.007 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.536 124.401 122.820 0.075 0.000 1.908 129 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 129 A C 2.413 180.087 177.584 0.150 0.000 1.181 129 A CA 1.860 53.968 52.037 0.118 0.000 0.627 129 A CB -0.826 18.276 19.000 0.169 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.761 122.152 122.820 0.154 0.000 1.940 130 A HA -0.008 4.311 4.320 -0.000 0.000 0.219 130 A C 2.261 179.894 177.584 0.081 0.000 1.176 130 A CA 1.868 53.990 52.037 0.141 0.000 0.631 130 A CB -0.873 18.203 19.000 0.127 0.000 0.814 130 A HN 0.386 nan 8.150 nan 0.000 0.446 131 V N 0.882 120.826 119.914 0.050 0.000 2.270 131 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 131 V C 2.523 178.613 176.094 -0.006 0.000 1.043 131 V CA 2.066 64.367 62.300 0.000 0.000 1.014 131 V CB -0.887 30.936 31.823 -0.001 0.000 0.645 131 V HN 0.742 nan 8.190 nan 0.000 0.447 132 N N 0.076 118.792 118.700 0.027 0.000 2.069 132 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 132 N C 1.897 177.449 175.510 0.071 0.000 1.031 132 N CA 2.048 55.114 53.050 0.027 0.000 0.852 132 N CB -0.153 38.359 38.487 0.041 0.000 1.018 132 N HN 0.414 nan 8.380 nan 0.000 0.423 133 M N 0.425 120.131 119.600 0.177 0.000 2.267 133 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 133 M C 2.172 178.663 176.300 0.318 0.000 1.063 133 M CA 1.412 56.944 55.300 0.388 0.000 1.090 133 M CB -0.123 32.797 32.600 0.533 0.000 1.392 133 M HN 0.196 nan 8.290 nan 0.000 0.422 134 A N 0.292 123.116 122.820 0.008 0.000 2.119 134 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 134 A C 0.996 178.378 177.584 -0.336 0.000 1.153 134 A CA 0.907 52.674 52.037 -0.450 0.000 0.692 134 A CB -0.368 18.199 19.000 -0.722 0.000 0.799 134 A HN 0.398 nan 8.150 nan 0.000 0.458 135 K N 1.759 122.095 120.400 -0.106 0.000 2.222 135 K HA 0.308 4.628 4.320 -0.000 0.000 0.243 135 K C -0.711 175.894 176.600 0.007 0.000 1.160 135 K CA 0.195 56.452 56.287 -0.051 0.000 1.090 135 K CB 0.074 32.541 32.500 -0.054 0.000 1.694 135 K HN 0.445 nan 8.250 nan 0.000 0.361 136 S N -0.591 115.178 115.700 0.114 0.000 2.547 136 S HA 0.272 4.741 4.470 -0.000 0.000 0.270 136 S C 0.517 175.274 174.600 0.262 0.000 1.150 136 S CA -1.196 57.114 58.200 0.184 0.000 0.850 136 S CB 1.949 65.373 63.200 0.375 0.000 1.118 136 S HN 0.564 nan 8.310 nan 0.000 0.461 137 R N 0.101 120.738 120.500 0.227 0.000 2.105 137 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 137 R C 1.816 178.301 176.300 0.308 0.000 1.135 137 R CA 2.027 58.258 56.100 0.217 0.000 0.967 137 R CB -0.486 29.923 30.300 0.183 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.442 138 W N 0.738 122.168 121.300 0.216 0.000 2.302 138 W HA -0.326 4.335 4.660 0.001 0.000 0.320 138 W C 1.857 178.498 176.519 0.203 0.000 1.241 138 W CA 2.027 59.509 57.345 0.228 0.000 1.264 138 W CB -0.968 28.695 29.460 0.340 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.506 121.820 120.300 0.023 0.000 2.200 139 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 139 Y C 2.203 178.015 175.900 -0.146 0.000 1.137 139 Y CA 2.704 60.638 58.100 -0.276 0.000 1.163 139 Y CB -0.965 37.440 38.460 -0.093 0.000 0.988 139 Y HN 0.025 nan 8.280 nan 0.000 0.518 140 N N -0.531 118.234 118.700 0.110 0.000 2.223 140 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 140 N C 1.679 177.156 175.510 -0.056 0.000 1.016 140 N CA 1.450 54.520 53.050 0.033 0.000 0.863 140 N CB -0.063 38.490 38.487 0.110 0.000 0.983 140 N HN 0.389 nan 8.380 nan 0.000 0.429 141 Q N -0.457 119.328 119.800 -0.025 0.000 2.062 141 Q HA 0.033 4.373 4.340 -0.000 0.000 0.196 141 Q C 0.590 176.536 176.000 -0.090 0.000 0.967 141 Q CA 1.183 56.970 55.803 -0.028 0.000 0.832 141 Q CB -0.226 28.539 28.738 0.045 0.000 0.899 141 Q HN 0.433 nan 8.270 nan 0.000 0.442 142 T N -1.501 112.956 114.554 -0.162 0.000 3.401 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.341 142 T C -2.340 172.125 174.700 -0.391 0.000 1.674 142 T CA -1.671 60.308 62.100 -0.202 0.000 1.600 142 T CB 1.375 70.185 68.868 -0.096 0.000 0.974 142 T HN -0.111 nan 8.240 nan 0.000 0.672 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 1.344 178.355 177.300 -0.481 0.000 1.153 143 P CA 1.035 63.725 63.100 -0.683 0.000 0.848 143 P CB 0.209 31.552 31.700 -0.595 0.000 0.787 144 N N -0.238 118.283 118.700 -0.299 0.000 2.166 144 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 144 N C 2.012 177.409 175.510 -0.188 0.000 1.019 144 N CA 0.911 53.836 53.050 -0.209 0.000 0.856 144 N CB -0.600 37.798 38.487 -0.148 0.000 0.993 144 N HN 0.196 nan 8.380 nan 0.000 0.426 145 R N 0.925 121.324 120.500 -0.169 0.000 2.066 145 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 145 R C 2.078 178.309 176.300 -0.115 0.000 1.131 145 R CA 1.265 57.317 56.100 -0.079 0.000 0.955 145 R CB -0.225 30.080 30.300 0.009 0.000 0.851 145 R HN 0.122 nan 8.270 nan 0.000 0.432 146 A N 1.714 124.302 122.820 -0.388 0.000 1.892 146 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 146 A C 1.996 179.412 177.584 -0.279 0.000 1.188 146 A CA 1.992 53.590 52.037 -0.731 0.000 0.631 146 A CB -0.449 17.765 19.000 -1.310 0.000 0.822 146 A HN 0.426 nan 8.150 nan 0.000 0.447 147 K N -0.728 119.556 120.400 -0.192 0.000 2.063 147 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 147 K C 2.292 178.880 176.600 -0.019 0.000 1.048 147 K CA 1.473 57.737 56.287 -0.037 0.000 0.928 147 K CB -0.228 32.244 32.500 -0.045 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.647 121.106 120.500 -0.070 0.000 2.081 148 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 148 R C 2.371 178.749 176.300 0.130 0.000 1.131 148 R CA 1.327 57.367 56.100 -0.100 0.000 0.960 148 R CB -0.423 29.667 30.300 -0.350 0.000 0.856 148 R HN 0.020 nan 8.270 nan 0.000 0.436 149 V N 1.250 121.302 119.914 0.230 0.000 2.358 149 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 149 V C 2.253 178.511 176.094 0.274 0.000 1.047 149 V CA 1.588 64.091 62.300 0.339 0.000 1.035 149 V CB -0.367 31.746 31.823 0.484 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N 0.122 120.848 120.570 0.260 0.000 2.163 150 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 150 I C 2.555 178.749 176.117 0.128 0.000 1.085 150 I CA 1.921 63.353 61.300 0.221 0.000 1.347 150 I CB -0.652 37.473 38.000 0.207 0.000 1.044 150 I HN 0.298 nan 8.210 nan 0.000 0.408 151 T N -0.045 114.564 114.554 0.090 0.000 2.788 151 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 151 T C 1.877 176.583 174.700 0.010 0.000 1.044 151 T CA 1.938 64.066 62.100 0.046 0.000 1.139 151 T CB -0.294 68.592 68.868 0.030 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 T N 1.722 116.301 114.554 0.041 0.000 2.777 152 T HA -0.052 4.297 4.350 -0.000 0.000 0.266 152 T C 1.962 176.565 174.700 -0.162 0.000 1.040 152 T CA 1.214 63.281 62.100 -0.055 0.000 1.141 152 T CB -0.297 68.592 68.868 0.035 0.000 0.868 152 T HN 0.202 nan 8.240 nan 0.000 0.444 153 M N 1.039 120.600 119.600 -0.066 0.000 2.099 153 M HA 0.067 4.547 4.480 -0.000 0.000 0.262 153 M C 2.231 178.426 176.300 -0.175 0.000 1.067 153 M CA 1.491 56.728 55.300 -0.105 0.000 1.124 153 M CB -0.244 32.396 32.600 0.066 0.000 1.353 153 M HN -0.034 nan 8.290 nan 0.000 0.410 154 R N -0.902 119.575 120.500 -0.038 0.000 2.073 154 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 154 R C 1.944 178.143 176.300 -0.167 0.000 1.134 154 R CA 2.181 58.286 56.100 0.008 0.000 0.952 154 R CB -0.467 29.872 30.300 0.064 0.000 0.850 154 R HN 0.649 nan 8.270 nan 0.000 0.433 155 T N -4.080 110.361 114.554 -0.189 0.000 3.051 155 T HA 0.147 4.497 4.350 -0.000 0.000 0.255 155 T C 1.330 175.835 174.700 -0.326 0.000 1.085 155 T CA 0.638 62.611 62.100 -0.212 0.000 1.109 155 T CB 0.431 69.228 68.868 -0.117 0.000 0.921 155 T HN 0.427 nan 8.240 nan 0.000 0.488 156 G N 1.815 110.360 108.800 -0.425 0.000 2.179 156 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 156 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 156 G C 0.240 174.904 174.900 -0.394 0.000 1.010 156 G CA 0.845 45.669 45.100 -0.459 0.000 0.736 156 G HN 1.270 nan 8.290 nan 0.000 0.513 157 T N -4.627 109.727 114.554 -0.333 0.000 2.907 157 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 157 T C 0.327 174.871 174.700 -0.260 0.000 1.066 157 T CA -0.590 61.349 62.100 -0.269 0.000 1.012 157 T CB 1.387 70.201 68.868 -0.090 0.000 1.184 157 T HN 0.290 nan 8.240 nan 0.000 0.522 158 W N 0.368 121.686 121.300 0.030 0.000 3.400 158 W HA 0.253 4.913 4.660 0.000 0.000 0.347 158 W C 0.832 177.427 176.519 0.126 0.000 1.218 158 W CA -0.574 56.828 57.345 0.096 0.000 1.837 158 W CB -0.007 29.492 29.460 0.065 0.000 1.067 158 W HN 0.727 nan 8.180 nan 0.000 0.701 159 D N 0.841 121.376 120.400 0.224 0.000 2.190 159 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 159 D C 2.195 178.574 176.300 0.132 0.000 0.992 159 D CA 1.639 55.731 54.000 0.155 0.000 0.854 159 D CB -0.504 40.342 40.800 0.077 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.525 122.371 122.820 0.128 0.000 2.172 160 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 160 A C 1.277 178.764 177.584 -0.163 0.000 1.154 160 A CA 0.745 52.758 52.037 -0.040 0.000 0.701 160 A CB -0.526 18.405 19.000 -0.115 0.000 0.789 160 A HN 0.270 nan 8.150 nan 0.000 0.465 161 Y N -0.020 120.360 120.300 0.134 0.000 2.458 161 Y HA 0.206 4.756 4.550 -0.001 0.000 0.256 161 Y C 0.896 176.832 175.900 0.060 0.000 1.159 161 Y CA -0.049 58.115 58.100 0.107 0.000 1.261 161 Y CB 0.350 38.901 38.460 0.150 0.000 1.119 161 Y HN 0.175 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.561 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543