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 1sbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNALRKQI LQKRMALSTI EKSHLDQKIN QKLVAFLTPK PCIKTIALYE DATA SEQUENCE PIKNEVTFVD FFFEFLKINQ IRAVYPKVIS DTEIIFIDQE TNTFEPNQID DATA SEQUENCE CFLIPLVGFN KDNYRLGFGK GYYDRYLMQL TRQQPKIGIA YSFQKGDFLA DATA SEQUENCE DPWDVQLDLI INDE 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 2.347 122.774 120.400 0.045 0.000 2.341 2 D HA -0.108 4.532 4.640 -0.000 0.000 0.235 2 D C 0.769 177.090 176.300 0.036 0.000 1.265 2 D CA 0.841 54.874 54.000 0.056 0.000 0.888 2 D CB 0.386 41.205 40.800 0.031 0.000 1.192 2 D HN 0.598 nan 8.370 nan 0.000 0.462 3 K N 0.121 120.520 120.400 -0.002 0.000 2.366 3 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 3 K C 1.294 177.817 176.600 -0.128 0.000 1.044 3 K CA 0.581 56.763 56.287 -0.176 0.000 0.973 3 K CB -0.414 31.915 32.500 -0.284 0.000 0.767 3 K HN 0.382 nan 8.250 nan 0.000 0.475 4 N N 1.591 120.260 118.700 -0.053 0.000 2.061 4 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 4 N C 2.022 177.507 175.510 -0.042 0.000 1.030 4 N CA 1.372 54.400 53.050 -0.036 0.000 0.856 4 N CB -0.292 38.189 38.487 -0.009 0.000 1.023 4 N HN 0.366 nan 8.380 nan 0.000 0.424 5 A N 1.194 123.992 122.820 -0.036 0.000 1.851 5 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 5 A C 2.091 179.648 177.584 -0.046 0.000 1.195 5 A CA 1.362 53.381 52.037 -0.030 0.000 0.622 5 A CB -0.816 18.174 19.000 -0.018 0.000 0.831 5 A HN 0.106 nan 8.150 nan 0.000 0.444 6 L N -0.661 120.515 121.223 -0.079 0.000 2.042 6 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 6 L C 2.484 179.296 176.870 -0.096 0.000 1.076 6 L CA 2.062 56.840 54.840 -0.102 0.000 0.749 6 L CB -0.845 41.097 42.059 -0.196 0.000 0.893 6 L HN 0.418 nan 8.230 nan 0.000 0.432 7 R N -0.187 120.242 120.500 -0.118 0.000 2.261 7 R HA -0.172 4.167 4.340 -0.000 0.000 0.236 7 R C 1.751 178.029 176.300 -0.038 0.000 1.141 7 R CA 1.479 57.524 56.100 -0.092 0.000 1.001 7 R CB -0.020 30.231 30.300 -0.082 0.000 0.866 7 R HN 0.404 nan 8.270 nan 0.000 0.468 8 K N -1.587 118.797 120.400 -0.025 0.000 2.380 8 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 8 K C 1.667 178.270 176.600 0.006 0.000 1.201 8 K CA 0.491 56.776 56.287 -0.004 0.000 0.916 8 K CB 0.226 32.722 32.500 -0.007 0.000 1.187 8 K HN 0.247 nan 8.250 nan 0.000 0.498 9 Q N 1.087 120.888 119.800 0.001 0.000 2.439 9 Q HA -0.015 4.325 4.340 -0.000 0.000 0.211 9 Q C 1.482 177.513 176.000 0.052 0.000 0.978 9 Q CA 1.224 57.033 55.803 0.010 0.000 0.897 9 Q CB -0.177 28.562 28.738 0.003 0.000 0.956 9 Q HN 0.313 nan 8.270 nan 0.000 0.483 10 I N -0.248 120.367 120.570 0.075 0.000 3.265 10 I HA -0.032 4.138 4.170 -0.000 0.000 0.282 10 I C 1.606 177.850 176.117 0.212 0.000 1.207 10 I CA 0.272 61.687 61.300 0.190 0.000 1.449 10 I CB 0.314 38.369 38.000 0.092 0.000 1.121 10 I HN 0.206 nan 8.210 nan 0.000 0.442 11 L N 0.098 121.382 121.223 0.101 0.000 2.567 11 L HA 0.041 4.380 4.340 -0.000 0.000 0.225 11 L C 1.930 178.825 176.870 0.042 0.000 1.119 11 L CA 0.289 55.181 54.840 0.087 0.000 0.871 11 L CB 0.014 42.107 42.059 0.057 0.000 1.036 11 L HN 0.181 nan 8.230 nan 0.000 0.459 12 Q N -0.002 119.806 119.800 0.014 0.000 2.319 12 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 12 Q C 1.320 177.275 176.000 -0.076 0.000 0.896 12 Q CA 0.681 56.470 55.803 -0.023 0.000 0.942 12 Q CB 0.439 29.165 28.738 -0.021 0.000 1.083 12 Q HN 0.075 nan 8.270 nan 0.000 0.510 13 K N -1.394 118.934 120.400 -0.120 0.000 2.464 13 K HA 0.224 4.544 4.320 -0.000 0.000 0.206 13 K C 1.374 177.675 176.600 -0.498 0.000 1.186 13 K CA -0.019 56.083 56.287 -0.309 0.000 0.990 13 K CB 0.392 32.667 32.500 -0.373 0.000 1.003 13 K HN 0.056 nan 8.250 nan 0.000 0.562 14 R N 0.931 121.317 120.500 -0.189 0.000 2.075 14 R HA 0.152 4.492 4.340 -0.000 0.000 0.232 14 R C 1.961 178.236 176.300 -0.041 0.000 1.126 14 R CA 1.244 57.371 56.100 0.045 0.000 0.963 14 R CB 0.041 30.553 30.300 0.353 0.000 0.858 14 R HN 0.033 nan 8.270 nan 0.000 0.435 15 M N -0.794 118.785 119.600 -0.035 0.000 2.514 15 M HA 0.100 4.580 4.480 -0.000 0.000 0.258 15 M C 1.743 177.997 176.300 -0.076 0.000 1.119 15 M CA 0.599 55.882 55.300 -0.030 0.000 1.111 15 M CB 0.506 33.104 32.600 -0.003 0.000 1.390 15 M HN 0.159 nan 8.290 nan 0.000 0.475 16 A N 0.540 123.283 122.820 -0.129 0.000 2.252 16 A HA 0.152 4.472 4.320 -0.000 0.000 0.207 16 A C 0.587 178.064 177.584 -0.178 0.000 1.194 16 A CA 0.046 51.998 52.037 -0.141 0.000 0.809 16 A CB -0.453 18.453 19.000 -0.155 0.000 0.814 16 A HN 0.358 nan 8.150 nan 0.000 0.482 17 L N 0.704 121.806 121.223 -0.202 0.000 2.349 17 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 17 L C 0.190 176.992 176.870 -0.113 0.000 1.115 17 L CA -0.023 54.694 54.840 -0.204 0.000 0.820 17 L CB 0.972 42.878 42.059 -0.255 0.000 1.135 17 L HN 0.121 nan 8.230 nan 0.000 0.445 18 S N 2.778 118.423 115.700 -0.093 0.000 2.544 18 S HA -0.053 4.417 4.470 -0.000 0.000 0.290 18 S C 1.485 176.068 174.600 -0.029 0.000 1.276 18 S CA 0.547 58.715 58.200 -0.053 0.000 1.075 18 S CB 0.649 63.820 63.200 -0.047 0.000 0.849 18 S HN 0.890 nan 8.310 nan 0.000 0.494 19 T N 3.285 117.831 114.554 -0.014 0.000 2.760 19 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 19 T C 1.557 176.270 174.700 0.023 0.000 1.047 19 T CA 1.333 63.437 62.100 0.007 0.000 1.139 19 T CB -0.315 68.560 68.868 0.011 0.000 0.855 19 T HN 0.541 nan 8.240 nan 0.000 0.471 20 I N 0.637 121.218 120.570 0.018 0.000 2.277 20 I HA 0.067 4.237 4.170 -0.000 0.000 0.243 20 I C 2.468 178.618 176.117 0.056 0.000 1.094 20 I CA 1.142 62.464 61.300 0.036 0.000 1.393 20 I CB -1.524 36.489 38.000 0.021 0.000 1.078 20 I HN 0.319 nan 8.210 nan 0.000 0.417 21 E N 1.614 121.828 120.200 0.024 0.000 2.268 21 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 21 E C 2.090 178.734 176.600 0.074 0.000 0.995 21 E CA 0.996 57.417 56.400 0.035 0.000 0.836 21 E CB -0.118 29.564 29.700 -0.030 0.000 0.763 21 E HN 0.098 nan 8.360 nan 0.000 0.491 22 K N -0.137 120.287 120.400 0.040 0.000 2.103 22 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 22 K C 1.886 178.557 176.600 0.119 0.000 1.052 22 K CA 1.319 57.632 56.287 0.043 0.000 0.945 22 K CB -0.180 32.337 32.500 0.027 0.000 0.722 22 K HN 0.099 nan 8.250 nan 0.000 0.443 23 S N 0.070 115.837 115.700 0.112 0.000 2.414 23 S HA -0.097 4.372 4.470 -0.000 0.000 0.227 23 S C 1.708 176.387 174.600 0.132 0.000 1.022 23 S CA 0.521 58.788 58.200 0.112 0.000 0.958 23 S CB -0.351 62.907 63.200 0.096 0.000 0.797 23 S HN 0.464 nan 8.310 nan 0.000 0.493 24 H N 1.616 120.729 119.070 0.071 0.000 2.389 24 H HA 0.111 4.667 4.556 -0.000 0.000 0.299 24 H C 1.852 177.236 175.328 0.094 0.000 1.081 24 H CA 1.099 57.192 56.048 0.074 0.000 1.345 24 H CB -0.276 29.518 29.762 0.054 0.000 1.393 24 H HN 0.322 nan 8.280 nan 0.000 0.520 25 L N 0.379 121.714 121.223 0.188 0.000 2.109 25 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 25 L C 2.352 179.294 176.870 0.120 0.000 1.086 25 L CA 1.149 56.103 54.840 0.191 0.000 0.760 25 L CB -0.323 41.940 42.059 0.340 0.000 0.910 25 L HN 0.168 nan 8.230 nan 0.000 0.437 26 D N -0.456 120.022 120.400 0.130 0.000 2.097 26 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 26 D C 2.354 178.632 176.300 -0.037 0.000 0.989 26 D CA 0.916 54.927 54.000 0.019 0.000 0.827 26 D CB -0.143 40.669 40.800 0.020 0.000 0.966 26 D HN 0.208 nan 8.370 nan 0.000 0.456 27 Q N 0.547 120.351 119.800 0.005 0.000 2.045 27 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 27 Q C 2.089 178.130 176.000 0.068 0.000 0.991 27 Q CA 1.111 56.968 55.803 0.091 0.000 0.851 27 Q CB -0.223 28.552 28.738 0.061 0.000 0.911 27 Q HN 0.283 nan 8.270 nan 0.000 0.418 28 K N 0.570 120.925 120.400 -0.075 0.000 2.032 28 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 28 K C 2.249 178.829 176.600 -0.033 0.000 1.048 28 K CA 1.013 57.256 56.287 -0.072 0.000 0.927 28 K CB -0.618 31.810 32.500 -0.120 0.000 0.712 28 K HN 0.287 nan 8.250 nan 0.000 0.441 29 I N 1.355 121.886 120.570 -0.064 0.000 2.226 29 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 29 I C 1.583 177.614 176.117 -0.143 0.000 1.100 29 I CA 1.221 62.445 61.300 -0.127 0.000 1.374 29 I CB -0.348 37.523 38.000 -0.214 0.000 1.057 29 I HN 0.163 nan 8.210 nan 0.000 0.413 30 N N 0.313 118.933 118.700 -0.133 0.000 2.244 30 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 30 N C 1.793 177.407 175.510 0.173 0.000 1.016 30 N CA 0.848 53.803 53.050 -0.158 0.000 0.866 30 N CB -0.086 38.180 38.487 -0.368 0.000 0.980 30 N HN 0.364 nan 8.380 nan 0.000 0.430 31 Q N 0.562 120.513 119.800 0.252 0.000 2.020 31 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 31 Q C 1.591 177.622 176.000 0.050 0.000 0.982 31 Q CA 1.207 57.101 55.803 0.153 0.000 0.838 31 Q CB -0.017 28.741 28.738 0.033 0.000 0.899 31 Q HN 0.337 nan 8.270 nan 0.000 0.423 32 K N 0.415 120.824 120.400 0.016 0.000 2.152 32 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 32 K C 2.096 178.715 176.600 0.033 0.000 1.048 32 K CA 0.793 57.084 56.287 0.005 0.000 0.933 32 K CB -0.099 32.385 32.500 -0.027 0.000 0.721 32 K HN 0.224 nan 8.250 nan 0.000 0.447 33 L N 0.436 121.665 121.223 0.011 0.000 1.988 33 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 33 L C 2.335 179.291 176.870 0.143 0.000 1.071 33 L CA 1.116 55.993 54.840 0.062 0.000 0.744 33 L CB -0.429 41.570 42.059 -0.099 0.000 0.893 33 L HN -0.021 nan 8.230 nan 0.000 0.433 34 V N 0.106 120.053 119.914 0.056 0.000 2.392 34 V HA -0.323 3.796 4.120 -0.000 0.000 0.249 34 V C 2.675 178.589 176.094 -0.299 0.000 1.059 34 V CA 1.776 63.854 62.300 -0.370 0.000 1.051 34 V CB -0.934 30.633 31.823 -0.427 0.000 0.658 34 V HN 0.522 nan 8.190 nan 0.000 0.455 35 A N -0.557 122.207 122.820 -0.092 0.000 1.930 35 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 35 A C 2.091 179.687 177.584 0.019 0.000 1.175 35 A CA 1.833 53.844 52.037 -0.043 0.000 0.627 35 A CB -0.652 18.345 19.000 -0.005 0.000 0.815 35 A HN 0.547 nan 8.150 nan 0.000 0.443 36 F N 0.538 120.456 119.950 -0.054 0.000 2.134 36 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 36 F C 1.768 177.569 175.800 0.002 0.000 1.097 36 F CA 1.681 59.669 58.000 -0.020 0.000 1.264 36 F CB -0.138 38.855 39.000 -0.011 0.000 1.001 36 F HN 0.128 nan 8.300 nan 0.000 0.479 37 L N -0.869 120.371 121.223 0.028 0.000 2.209 37 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 37 L C 2.278 179.176 176.870 0.047 0.000 1.094 37 L CA 1.169 56.015 54.840 0.011 0.000 0.790 37 L CB -1.152 41.065 42.059 0.262 0.000 0.932 37 L HN 0.068 nan 8.230 nan 0.000 0.447 38 T N 0.681 115.262 114.554 0.044 0.000 2.653 38 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 38 T C -0.467 174.257 174.700 0.040 0.000 1.035 38 T CA 1.694 63.874 62.100 0.134 0.000 1.154 38 T CB -1.162 67.738 68.868 0.053 0.000 0.862 38 T HN 0.334 nan 8.240 nan 0.000 0.441 39 P HA 0.158 nan 4.420 nan 0.000 0.253 39 P C -0.400 176.845 177.300 -0.091 0.000 1.260 39 P CA 0.493 63.555 63.100 -0.062 0.000 0.800 39 P CB -0.043 31.611 31.700 -0.078 0.000 1.162 40 K N 1.083 121.417 120.400 -0.109 0.000 2.484 40 K HA 0.285 4.605 4.320 -0.000 0.000 0.226 40 K C -2.072 174.491 176.600 -0.063 0.000 1.031 40 K CA -1.704 54.513 56.287 -0.118 0.000 1.026 40 K CB 1.353 33.723 32.500 -0.216 0.000 1.412 40 K HN -0.122 nan 8.250 nan 0.000 0.492 41 P HA -0.124 nan 4.420 nan 0.000 0.220 41 P C 0.300 177.577 177.300 -0.039 0.000 1.148 41 P CA 0.844 63.921 63.100 -0.038 0.000 0.803 41 P CB 0.186 31.866 31.700 -0.032 0.000 0.782 42 C N -1.215 118.062 119.300 -0.038 0.000 2.539 42 C HA 0.114 4.574 4.460 -0.000 0.000 0.271 42 C C 1.056 176.027 174.990 -0.033 0.000 1.412 42 C CA -0.321 58.679 59.018 -0.030 0.000 1.729 42 C CB -1.353 26.374 27.740 -0.022 0.000 1.739 42 C HN 0.129 nan 8.230 nan 0.000 0.570 43 I N 2.485 123.032 120.570 -0.040 0.000 2.269 43 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 43 I C 0.902 176.980 176.117 -0.064 0.000 1.106 43 I CA 0.535 61.808 61.300 -0.044 0.000 1.248 43 I CB -0.067 37.921 38.000 -0.020 0.000 1.444 43 I HN 0.360 nan 8.210 nan 0.000 0.497 44 K N 2.600 122.956 120.400 -0.073 0.000 2.335 44 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 44 K C 0.187 176.716 176.600 -0.119 0.000 1.058 44 K CA 0.606 56.843 56.287 -0.083 0.000 0.988 44 K CB 0.509 32.977 32.500 -0.054 0.000 0.880 44 K HN 0.418 nan 8.250 nan 0.000 0.513 45 T N 1.061 115.526 114.554 -0.149 0.000 2.881 45 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 45 T C -1.177 173.343 174.700 -0.299 0.000 0.990 45 T CA -0.538 61.420 62.100 -0.236 0.000 0.976 45 T CB 1.675 70.399 68.868 -0.241 0.000 0.970 45 T HN 0.031 nan 8.240 nan 0.000 0.438 46 I N 2.569 122.943 120.570 -0.326 0.000 2.474 46 I HA 0.753 4.923 4.170 -0.000 0.000 0.294 46 I C -0.396 175.443 176.117 -0.463 0.000 1.005 46 I CA -1.007 60.079 61.300 -0.357 0.000 1.113 46 I CB 1.197 39.069 38.000 -0.214 0.000 1.289 46 I HN 0.726 nan 8.210 nan 0.000 0.436 47 A N 8.109 130.584 122.820 -0.574 0.000 2.289 47 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 47 A C -0.638 176.777 177.584 -0.281 0.000 1.208 47 A CA -0.418 51.299 52.037 -0.533 0.000 0.845 47 A CB 0.362 18.836 19.000 -0.877 0.000 1.125 47 A HN 0.741 nan 8.150 nan 0.000 0.517 48 L N 1.034 122.027 121.223 -0.383 0.000 2.422 48 L HA 0.782 5.122 4.340 -0.000 0.000 0.263 48 L C -0.449 176.423 176.870 0.005 0.000 1.110 48 L CA -1.097 53.491 54.840 -0.419 0.000 1.065 48 L CB 1.065 42.570 42.059 -0.923 0.000 1.701 48 L HN 0.848 nan 8.230 nan 0.000 0.548 49 Y N -2.246 118.166 120.300 0.187 0.000 2.624 49 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 49 Y C -1.387 174.846 175.900 0.556 0.000 1.155 49 Y CA -1.366 56.985 58.100 0.419 0.000 1.046 49 Y CB 0.663 39.341 38.460 0.362 0.000 1.316 49 Y HN 0.391 nan 8.280 nan 0.000 0.457 50 E N 3.555 124.122 120.200 0.611 0.000 2.152 50 E HA 0.326 4.676 4.350 -0.000 0.000 0.285 50 E C -2.584 174.292 176.600 0.460 0.000 1.043 50 E CA -1.870 54.772 56.400 0.404 0.000 0.839 50 E CB 0.697 30.513 29.700 0.194 0.000 1.069 50 E HN 0.379 nan 8.360 nan 0.000 0.399 51 P HA 0.024 nan 4.420 nan 0.000 0.268 51 P C -0.624 176.808 177.300 0.220 0.000 1.204 51 P CA 0.416 63.737 63.100 0.368 0.000 0.768 51 P CB 0.568 32.400 31.700 0.221 0.000 0.842 52 I N 1.999 122.677 120.570 0.181 0.000 2.562 52 I HA 0.278 4.448 4.170 -0.000 0.000 0.301 52 I C 0.793 176.985 176.117 0.125 0.000 1.003 52 I CA -1.348 60.022 61.300 0.117 0.000 1.127 52 I CB 1.503 39.549 38.000 0.076 0.000 1.304 52 I HN 0.284 nan 8.210 nan 0.000 0.446 53 K N 4.826 125.288 120.400 0.104 0.000 2.579 53 K HA -0.191 4.129 4.320 -0.000 0.000 0.277 53 K C 0.523 177.203 176.600 0.133 0.000 0.985 53 K CA 1.540 57.890 56.287 0.105 0.000 1.088 53 K CB -0.038 32.510 32.500 0.081 0.000 0.836 53 K HN 0.874 nan 8.250 nan 0.000 0.487 54 N N 0.698 119.489 118.700 0.151 0.000 2.430 54 N HA -0.221 4.519 4.740 -0.000 0.000 0.206 54 N C -0.899 174.788 175.510 0.295 0.000 1.257 54 N CA 1.370 54.542 53.050 0.204 0.000 2.683 54 N CB -0.764 37.834 38.487 0.185 0.000 0.842 54 N HN 0.693 nan 8.380 nan 0.000 0.455 55 E N 2.056 122.388 120.200 0.221 0.000 2.436 55 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 55 E C -0.066 176.612 176.600 0.129 0.000 1.063 55 E CA -0.035 56.470 56.400 0.175 0.000 0.944 55 E CB 0.984 30.781 29.700 0.163 0.000 0.950 55 E HN 0.013 nan 8.360 nan 0.000 0.444 56 V N 3.016 122.864 119.914 -0.111 0.000 2.540 56 V HA -0.029 4.091 4.120 -0.000 0.000 0.297 56 V C 0.702 176.614 176.094 -0.304 0.000 1.024 56 V CA 0.280 62.382 62.300 -0.330 0.000 1.105 56 V CB 0.231 31.662 31.823 -0.654 0.000 0.938 56 V HN 0.756 nan 8.190 nan 0.000 0.482 57 T N 2.649 117.057 114.554 -0.243 0.000 2.928 57 T HA 0.628 4.977 4.350 -0.000 0.000 0.284 57 T C -0.605 173.808 174.700 -0.480 0.000 1.008 57 T CA -0.556 61.386 62.100 -0.264 0.000 1.057 57 T CB 0.795 69.642 68.868 -0.035 0.000 1.018 57 T HN 0.198 nan 8.240 nan 0.000 0.493 58 F N 2.229 122.079 119.950 -0.167 0.000 2.404 58 F HA 0.416 4.943 4.527 -0.000 0.000 0.358 58 F C 0.997 176.704 175.800 -0.155 0.000 1.120 58 F CA -0.920 56.871 58.000 -0.347 0.000 1.144 58 F CB 0.842 39.572 39.000 -0.449 0.000 1.133 58 F HN 0.615 nan 8.300 nan 0.000 0.495 59 V N 0.851 120.663 119.914 -0.170 0.000 3.214 59 V HA 0.151 4.271 4.120 -0.000 0.000 0.306 59 V C 1.116 177.190 176.094 -0.032 0.000 1.078 59 V CA -0.441 61.776 62.300 -0.138 0.000 1.077 59 V CB 1.010 32.607 31.823 -0.378 0.000 1.121 59 V HN 0.790 nan 8.190 nan 0.000 0.468 60 D N 2.012 122.447 120.400 0.058 0.000 2.106 60 D HA -0.291 4.349 4.640 -0.000 0.000 0.191 60 D C 1.711 178.124 176.300 0.188 0.000 0.997 60 D CA 2.334 56.447 54.000 0.189 0.000 0.834 60 D CB -0.679 40.224 40.800 0.170 0.000 0.956 60 D HN 0.816 nan 8.370 nan 0.000 0.448 61 F N -0.219 119.850 119.950 0.198 0.000 2.408 61 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 61 F C 2.062 177.990 175.800 0.213 0.000 1.090 61 F CA -0.092 58.011 58.000 0.173 0.000 1.427 61 F CB -0.989 38.086 39.000 0.125 0.000 1.070 61 F HN -0.062 nan 8.300 nan 0.000 0.549 62 F N 0.459 120.276 119.950 -0.222 0.000 2.149 62 F HA 0.034 4.561 4.527 -0.000 0.000 0.294 62 F C 1.889 177.662 175.800 -0.044 0.000 1.095 62 F CA 1.097 59.008 58.000 -0.149 0.000 1.276 62 F CB -0.809 37.914 39.000 -0.462 0.000 1.023 62 F HN -0.045 nan 8.300 nan 0.000 0.480 63 F N 0.559 120.531 119.950 0.036 0.000 2.234 63 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 63 F C 2.420 178.185 175.800 -0.059 0.000 1.087 63 F CA 1.158 59.114 58.000 -0.072 0.000 1.340 63 F CB -0.445 38.568 39.000 0.022 0.000 1.031 63 F HN 0.036 nan 8.300 nan 0.000 0.500 64 E N 0.682 121.005 120.200 0.204 0.000 2.047 64 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 64 E C 1.989 178.640 176.600 0.085 0.000 0.987 64 E CA 1.372 57.860 56.400 0.146 0.000 0.799 64 E CB -0.720 29.096 29.700 0.194 0.000 0.752 64 E HN 0.340 nan 8.360 nan 0.000 0.449 65 F N 0.918 120.859 119.950 -0.015 0.000 2.065 65 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 65 F C 1.871 177.582 175.800 -0.149 0.000 1.112 65 F CA 1.827 59.786 58.000 -0.068 0.000 1.212 65 F CB -0.475 38.484 39.000 -0.069 0.000 0.975 65 F HN 0.074 nan 8.300 nan 0.000 0.476 66 L N 0.095 121.103 121.223 -0.358 0.000 1.989 66 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 66 L C 2.718 179.400 176.870 -0.312 0.000 1.071 66 L CA 1.682 56.268 54.840 -0.423 0.000 0.749 66 L CB -0.931 40.928 42.059 -0.334 0.000 0.890 66 L HN 0.087 nan 8.230 nan 0.000 0.431 67 K N 0.628 120.923 120.400 -0.176 0.000 2.026 67 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 67 K C 2.022 178.532 176.600 -0.150 0.000 1.048 67 K CA 1.659 57.874 56.287 -0.120 0.000 0.929 67 K CB -0.376 32.095 32.500 -0.049 0.000 0.713 67 K HN 0.116 nan 8.250 nan 0.000 0.439 68 I N 1.965 122.434 120.570 -0.169 0.000 2.614 68 I HA -0.185 3.985 4.170 -0.000 0.000 0.258 68 I C 1.224 177.202 176.117 -0.230 0.000 1.189 68 I CA 1.042 62.246 61.300 -0.160 0.000 1.462 68 I CB -0.190 37.744 38.000 -0.110 0.000 1.092 68 I HN 0.153 nan 8.210 nan 0.000 0.442 69 N N 0.963 119.438 118.700 -0.376 0.000 2.238 69 N HA 0.038 4.778 4.740 -0.000 0.000 0.222 69 N C -0.413 174.931 175.510 -0.276 0.000 1.133 69 N CA 0.053 52.871 53.050 -0.387 0.000 0.854 69 N CB 0.497 38.561 38.487 -0.706 0.000 1.041 69 N HN 0.176 nan 8.380 nan 0.000 0.510 70 Q N 0.246 119.917 119.800 -0.215 0.000 2.451 70 Q HA -0.168 4.171 4.340 -0.000 0.000 0.305 70 Q C -0.511 175.394 176.000 -0.157 0.000 1.345 70 Q CA 0.873 56.585 55.803 -0.152 0.000 0.854 70 Q CB -2.083 26.589 28.738 -0.109 0.000 1.162 70 Q HN 0.518 nan 8.270 nan 0.000 0.440 71 I N 0.729 121.181 120.570 -0.197 0.000 2.354 71 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 71 I C 0.878 176.892 176.117 -0.172 0.000 1.007 71 I CA -0.546 60.644 61.300 -0.183 0.000 1.167 71 I CB 1.334 39.206 38.000 -0.214 0.000 1.320 71 I HN 0.013 nan 8.210 nan 0.000 0.458 72 R N 5.216 125.619 120.500 -0.161 0.000 2.389 72 R HA 0.583 4.923 4.340 -0.000 0.000 0.295 72 R C -0.434 175.721 176.300 -0.242 0.000 1.075 72 R CA -0.242 55.751 56.100 -0.177 0.000 1.005 72 R CB 0.920 31.109 30.300 -0.186 0.000 0.987 72 R HN 0.726 nan 8.270 nan 0.000 0.452 73 A N 4.363 127.066 122.820 -0.196 0.000 2.305 73 A HA 0.522 4.842 4.320 -0.000 0.000 0.322 73 A C -0.579 176.843 177.584 -0.271 0.000 1.187 73 A CA -0.674 51.217 52.037 -0.242 0.000 0.825 73 A CB 1.224 20.161 19.000 -0.105 0.000 1.164 73 A HN 0.618 nan 8.150 nan 0.000 0.498 74 V N -0.343 119.326 119.914 -0.408 0.000 2.914 74 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 74 V C -1.307 174.653 176.094 -0.223 0.000 1.084 74 V CA -0.963 61.205 62.300 -0.220 0.000 0.963 74 V CB 1.212 32.883 31.823 -0.254 0.000 1.025 74 V HN 0.727 nan 8.190 nan 0.000 0.432 75 Y N 2.570 122.996 120.300 0.209 0.000 2.485 75 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 75 Y C -2.446 173.395 175.900 -0.099 0.000 0.998 75 Y CA -2.721 55.490 58.100 0.184 0.000 1.059 75 Y CB 2.428 40.925 38.460 0.061 0.000 1.234 75 Y HN 0.507 nan 8.280 nan 0.000 0.461 76 P HA 0.119 nan 4.420 nan 0.000 0.271 76 P C -1.139 175.893 177.300 -0.446 0.000 1.218 76 P CA -0.389 62.117 63.100 -0.989 0.000 0.780 76 P CB 1.464 32.652 31.700 -0.854 0.000 0.901 77 K N 2.485 122.613 120.400 -0.452 0.000 2.541 77 K HA 0.298 4.618 4.320 -0.000 0.000 0.250 77 K C -1.131 175.300 176.600 -0.281 0.000 0.950 77 K CA -0.852 55.277 56.287 -0.263 0.000 0.805 77 K CB 1.800 34.213 32.500 -0.145 0.000 1.166 77 K HN 0.149 nan 8.250 nan 0.000 0.430 78 V N 6.450 126.184 119.914 -0.299 0.000 2.479 78 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 78 V C 1.174 177.185 176.094 -0.138 0.000 1.031 78 V CA 0.061 62.171 62.300 -0.317 0.000 1.038 78 V CB 0.813 32.386 31.823 -0.417 0.000 0.981 78 V HN 0.781 nan 8.190 nan 0.000 0.478 79 I N 3.362 123.898 120.570 -0.056 0.000 3.790 79 I HA 0.135 4.305 4.170 -0.000 0.000 0.305 79 I C 1.047 177.186 176.117 0.037 0.000 1.253 79 I CA 0.829 62.129 61.300 -0.001 0.000 1.355 79 I CB 0.188 38.202 38.000 0.024 0.000 1.137 79 I HN 0.811 nan 8.210 nan 0.000 0.435 80 S N -1.307 114.448 115.700 0.091 0.000 2.800 80 S HA 0.320 4.790 4.470 -0.000 0.000 0.293 80 S C 0.113 174.830 174.600 0.194 0.000 1.209 80 S CA -0.568 57.695 58.200 0.106 0.000 0.884 80 S CB 1.586 64.834 63.200 0.080 0.000 1.244 80 S HN -0.055 nan 8.310 nan 0.000 0.540 81 D N 1.231 121.705 120.400 0.123 0.000 2.310 81 D HA 0.064 4.704 4.640 -0.000 0.000 0.212 81 D C 1.605 177.889 176.300 -0.028 0.000 0.965 81 D CA 1.972 56.034 54.000 0.103 0.000 0.879 81 D CB -0.032 40.781 40.800 0.021 0.000 0.921 81 D HN 0.770 nan 8.370 nan 0.000 0.510 82 T N -3.836 110.715 114.554 -0.004 0.000 2.966 82 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 82 T C 0.640 175.345 174.700 0.009 0.000 0.961 82 T CA -0.399 61.596 62.100 -0.174 0.000 0.915 82 T CB 0.905 69.706 68.868 -0.111 0.000 1.186 82 T HN -0.120 nan 8.240 nan 0.000 0.505 83 E N 0.564 120.893 120.200 0.214 0.000 2.214 83 E HA 0.692 5.042 4.350 -0.000 0.000 0.274 83 E C -1.519 175.237 176.600 0.260 0.000 0.977 83 E CA -0.844 55.697 56.400 0.236 0.000 0.827 83 E CB 2.450 32.236 29.700 0.143 0.000 1.130 83 E HN 0.215 nan 8.360 nan 0.000 0.394 84 I N 2.284 122.970 120.570 0.193 0.000 2.689 84 I HA 0.417 4.587 4.170 -0.000 0.000 0.299 84 I C -1.297 174.801 176.117 -0.032 0.000 1.059 84 I CA -0.614 60.647 61.300 -0.065 0.000 1.055 84 I CB 1.575 39.427 38.000 -0.246 0.000 1.243 84 I HN 0.448 nan 8.210 nan 0.000 0.425 85 I N 4.878 125.330 120.570 -0.196 0.000 3.042 85 I HA 0.510 4.680 4.170 -0.000 0.000 0.310 85 I C -1.522 174.416 176.117 -0.298 0.000 1.117 85 I CA -0.311 60.967 61.300 -0.036 0.000 1.003 85 I CB 2.027 40.056 38.000 0.048 0.000 1.228 85 I HN 0.259 nan 8.210 nan 0.000 0.443 86 F N 5.827 125.828 119.950 0.084 0.000 2.507 86 F HA 0.664 5.190 4.527 -0.000 0.000 0.325 86 F C -0.230 175.688 175.800 0.196 0.000 1.116 86 F CA -0.669 57.381 58.000 0.083 0.000 0.930 86 F CB 1.656 40.688 39.000 0.055 0.000 1.146 86 F HN 0.082 nan 8.300 nan 0.000 0.447 87 I N -0.586 120.173 120.570 0.314 0.000 3.174 87 I HA 0.614 4.784 4.170 -0.000 0.000 0.313 87 I C -1.078 175.214 176.117 0.291 0.000 1.155 87 I CA -1.000 60.513 61.300 0.355 0.000 0.977 87 I CB 1.491 39.621 38.000 0.215 0.000 1.248 87 I HN 0.515 nan 8.210 nan 0.000 0.453 88 D N 1.750 122.335 120.400 0.308 0.000 2.530 88 D HA 0.248 4.888 4.640 -0.000 0.000 0.282 88 D C 0.603 176.995 176.300 0.154 0.000 1.204 88 D CA -0.147 53.969 54.000 0.194 0.000 1.093 88 D CB 0.433 41.342 40.800 0.182 0.000 1.154 88 D HN 0.615 nan 8.370 nan 0.000 0.593 89 Q N -1.255 118.602 119.800 0.094 0.000 2.245 89 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 89 Q C 1.237 177.257 176.000 0.033 0.000 0.955 89 Q CA 0.796 56.614 55.803 0.026 0.000 0.870 89 Q CB 0.061 28.788 28.738 -0.017 0.000 0.945 89 Q HN 0.402 nan 8.270 nan 0.000 0.461 90 E N -0.188 120.051 120.200 0.066 0.000 2.418 90 E HA -0.051 4.298 4.350 -0.000 0.000 0.197 90 E C 0.190 176.823 176.600 0.055 0.000 1.026 90 E CA 0.815 57.247 56.400 0.053 0.000 0.862 90 E CB 0.239 29.978 29.700 0.066 0.000 0.799 90 E HN 0.193 nan 8.360 nan 0.000 0.518 91 T N -0.547 114.055 114.554 0.080 0.000 5.393 91 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 91 T C -0.060 174.693 174.700 0.089 0.000 2.207 91 T CA 0.308 62.452 62.100 0.072 0.000 3.771 91 T CB -1.654 67.234 68.868 0.034 0.000 0.494 91 T HN 0.204 nan 8.240 nan 0.000 1.125 92 N N 1.949 120.727 118.700 0.131 0.000 2.513 92 N HA 0.239 4.979 4.740 -0.000 0.000 0.268 92 N C 0.119 175.701 175.510 0.120 0.000 1.180 92 N CA 0.500 53.591 53.050 0.068 0.000 0.948 92 N CB 1.002 39.516 38.487 0.044 0.000 1.083 92 N HN 0.235 nan 8.380 nan 0.000 0.455 93 T N 2.778 117.313 114.554 -0.032 0.000 2.806 93 T HA 0.392 4.742 4.350 -0.000 0.000 0.290 93 T C -0.400 174.222 174.700 -0.130 0.000 0.966 93 T CA -0.110 62.020 62.100 0.050 0.000 1.060 93 T CB 0.048 68.936 68.868 0.034 0.000 0.927 93 T HN 0.154 nan 8.240 nan 0.000 0.485 94 F N 2.757 122.788 119.950 0.135 0.000 2.449 94 F HA 0.365 4.892 4.527 -0.000 0.000 0.342 94 F C 0.813 176.728 175.800 0.192 0.000 1.127 94 F CA -1.228 56.853 58.000 0.136 0.000 0.975 94 F CB 1.116 40.185 39.000 0.114 0.000 1.146 94 F HN 0.366 nan 8.300 nan 0.000 0.444 95 E N 4.056 124.405 120.200 0.249 0.000 2.408 95 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 95 E C -1.635 175.147 176.600 0.302 0.000 1.110 95 E CA -1.662 54.880 56.400 0.236 0.000 0.929 95 E CB 0.290 30.066 29.700 0.128 0.000 0.971 95 E HN 0.282 nan 8.360 nan 0.000 0.438 96 P HA -0.149 nan 4.420 nan 0.000 0.216 96 P C 0.724 178.175 177.300 0.252 0.000 1.153 96 P CA 1.245 64.531 63.100 0.309 0.000 0.858 96 P CB 0.253 31.963 31.700 0.017 0.000 0.789 97 N N -0.958 117.835 118.700 0.155 0.000 2.573 97 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 97 N C 1.352 176.934 175.510 0.121 0.000 1.107 97 N CA 0.795 53.918 53.050 0.121 0.000 0.918 97 N CB -0.360 38.174 38.487 0.078 0.000 0.966 97 N HN 0.401 nan 8.380 nan 0.000 0.448 98 Q N -0.425 119.468 119.800 0.156 0.000 2.360 98 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 98 Q C -0.330 175.733 176.000 0.105 0.000 0.915 98 Q CA 0.242 56.144 55.803 0.165 0.000 0.943 98 Q CB 0.831 29.734 28.738 0.275 0.000 1.064 98 Q HN 0.184 nan 8.270 nan 0.000 0.511 99 I N 0.922 121.520 120.570 0.047 0.000 2.377 99 I HA 0.113 4.282 4.170 -0.000 0.000 0.293 99 I C 0.315 176.338 176.117 -0.156 0.000 0.987 99 I CA -0.369 60.815 61.300 -0.194 0.000 1.185 99 I CB 1.464 39.167 38.000 -0.496 0.000 1.341 99 I HN -0.021 nan 8.210 nan 0.000 0.455 100 D N 3.123 123.401 120.400 -0.205 0.000 2.366 100 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 100 D C 0.308 176.561 176.300 -0.079 0.000 1.022 100 D CA 0.703 54.651 54.000 -0.088 0.000 0.868 100 D CB 1.009 41.770 40.800 -0.065 0.000 0.953 100 D HN 0.457 nan 8.370 nan 0.000 0.514 101 C N 0.269 119.407 119.300 -0.269 0.000 3.171 101 C HA 0.575 5.035 4.460 -0.000 0.000 0.336 101 C C -1.987 172.754 174.990 -0.414 0.000 1.198 101 C CA -0.870 58.072 59.018 -0.127 0.000 1.319 101 C CB 0.337 28.082 27.740 0.008 0.000 1.682 101 C HN -0.017 nan 8.230 nan 0.000 0.497 102 F N 4.829 124.778 119.950 -0.001 0.000 2.477 102 F HA 0.595 5.121 4.527 -0.000 0.000 0.335 102 F C 0.023 175.841 175.800 0.030 0.000 1.130 102 F CA -0.705 57.287 58.000 -0.013 0.000 0.948 102 F CB 1.377 40.393 39.000 0.028 0.000 1.154 102 F HN 0.288 nan 8.300 nan 0.000 0.439 103 L N 5.562 126.896 121.223 0.186 0.000 2.259 103 L HA 0.485 4.824 4.340 -0.000 0.000 0.288 103 L C -0.546 176.524 176.870 0.334 0.000 1.051 103 L CA -0.377 54.585 54.840 0.203 0.000 0.824 103 L CB 0.691 42.863 42.059 0.189 0.000 1.206 103 L HN 0.545 nan 8.230 nan 0.000 0.429 104 I N 6.092 126.761 120.570 0.164 0.000 2.321 104 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 104 I C -1.886 174.115 176.117 -0.194 0.000 0.998 104 I CA -1.894 59.380 61.300 -0.045 0.000 1.227 104 I CB 1.543 39.472 38.000 -0.120 0.000 1.368 104 I HN 0.342 nan 8.210 nan 0.000 0.466 105 P HA 0.374 nan 4.420 nan 0.000 0.274 105 P C -1.204 175.997 177.300 -0.165 0.000 1.237 105 P CA -0.235 62.564 63.100 -0.501 0.000 0.793 105 P CB 1.398 32.508 31.700 -0.983 0.000 0.977 106 L N -0.736 120.401 121.223 -0.143 0.000 2.838 106 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 106 L C 0.476 177.091 176.870 -0.424 0.000 1.040 106 L CA -0.790 53.853 54.840 -0.327 0.000 0.906 106 L CB 0.183 42.122 42.059 -0.199 0.000 1.501 106 L HN 0.055 nan 8.230 nan 0.000 0.407 107 V N -0.651 118.924 119.914 -0.565 0.000 2.672 107 V HA 0.674 4.794 4.120 -0.000 0.000 0.242 107 V C 1.003 176.981 176.094 -0.192 0.000 1.059 107 V CA 1.152 63.219 62.300 -0.388 0.000 1.081 107 V CB 0.230 31.780 31.823 -0.455 0.000 0.752 107 V HN 1.091 nan 8.190 nan 0.000 0.472 108 G N -0.167 108.535 108.800 -0.162 0.000 2.684 108 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 108 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 108 G C -1.754 173.255 174.900 0.182 0.000 1.425 108 G CA -0.492 44.573 45.100 -0.059 0.000 0.822 108 G HN 0.210 nan 8.290 nan 0.000 0.482 109 F N -0.335 119.651 119.950 0.060 0.000 2.654 109 F HA 0.753 5.280 4.527 -0.000 0.000 0.308 109 F C -0.806 175.190 175.800 0.326 0.000 1.108 109 F CA -1.708 56.418 58.000 0.209 0.000 0.957 109 F CB 1.406 40.437 39.000 0.052 0.000 1.309 109 F HN 0.638 nan 8.300 nan 0.000 0.446 110 N N 1.151 120.047 118.700 0.327 0.000 2.592 110 N HA 0.285 5.025 4.740 -0.000 0.000 0.292 110 N C 0.600 176.140 175.510 0.050 0.000 1.260 110 N CA -0.671 52.414 53.050 0.060 0.000 0.910 110 N CB 1.214 39.528 38.487 -0.289 0.000 1.257 110 N HN 0.916 nan 8.380 nan 0.000 0.569 111 K N -0.378 120.014 120.400 -0.015 0.000 2.144 111 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 111 K C -0.485 176.143 176.600 0.047 0.000 1.047 111 K CA 2.301 58.596 56.287 0.013 0.000 0.927 111 K CB -0.403 32.086 32.500 -0.019 0.000 0.716 111 K HN 0.667 nan 8.250 nan 0.000 0.454 112 D N -0.272 120.165 120.400 0.061 0.000 2.460 112 D HA 0.144 4.784 4.640 -0.000 0.000 0.229 112 D C -0.452 175.876 176.300 0.046 0.000 1.170 112 D CA 0.020 54.075 54.000 0.091 0.000 0.827 112 D CB 0.156 41.061 40.800 0.175 0.000 0.973 112 D HN 0.349 nan 8.370 nan 0.000 0.496 113 N N -1.301 117.445 118.700 0.076 0.000 2.936 113 N HA -0.240 4.500 4.740 -0.000 0.000 0.236 113 N C -0.612 174.893 175.510 -0.007 0.000 0.930 113 N CA 0.142 53.214 53.050 0.036 0.000 0.966 113 N CB -0.917 37.524 38.487 -0.077 0.000 1.090 113 N HN 0.290 nan 8.380 nan 0.000 0.592 114 Y N 1.651 121.965 120.300 0.022 0.000 2.712 114 Y HA 0.012 4.562 4.550 -0.000 0.000 0.333 114 Y C 1.252 177.266 175.900 0.191 0.000 1.225 114 Y CA 0.521 58.639 58.100 0.029 0.000 1.499 114 Y CB 0.375 38.761 38.460 -0.123 0.000 1.288 114 Y HN 0.059 nan 8.280 nan 0.000 0.575 115 R N 4.157 124.838 120.500 0.303 0.000 2.312 115 R HA 0.415 4.755 4.340 -0.000 0.000 0.311 115 R C -1.459 175.020 176.300 0.298 0.000 1.004 115 R CA -1.006 55.257 56.100 0.272 0.000 0.902 115 R CB 0.608 30.978 30.300 0.117 0.000 1.073 115 R HN 0.645 nan 8.270 nan 0.000 0.457 116 L N 5.751 127.082 121.223 0.182 0.000 2.328 116 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 116 L C 0.244 177.040 176.870 -0.124 0.000 1.111 116 L CA 0.144 54.963 54.840 -0.035 0.000 0.909 116 L CB 0.646 42.457 42.059 -0.414 0.000 1.277 116 L HN 0.829 nan 8.230 nan 0.000 0.433 117 G N 2.921 111.718 108.800 -0.005 0.000 2.529 117 G HA2 0.048 4.008 3.960 -0.000 0.000 0.277 117 G HA3 0.048 4.008 3.960 -0.000 0.000 0.277 117 G C 0.114 174.908 174.900 -0.176 0.000 1.383 117 G CA -0.307 44.773 45.100 -0.034 0.000 1.050 117 G HN 0.567 nan 8.290 nan 0.000 0.526 118 F N 0.387 120.393 119.950 0.093 0.000 2.645 118 F HA 0.332 4.859 4.527 -0.000 0.000 0.300 118 F C 1.986 177.837 175.800 0.086 0.000 1.115 118 F CA 0.236 58.283 58.000 0.080 0.000 1.355 118 F CB 0.228 39.283 39.000 0.091 0.000 1.026 118 F HN 0.664 nan 8.300 nan 0.000 0.536 119 G N 0.202 109.128 108.800 0.210 0.000 2.166 119 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 119 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 119 G C 1.529 176.482 174.900 0.088 0.000 0.986 119 G CA 0.505 45.683 45.100 0.130 0.000 0.683 119 G HN 0.272 nan 8.290 nan 0.000 0.527 120 K N -0.678 119.808 120.400 0.143 0.000 2.335 120 K HA 0.318 4.638 4.320 -0.000 0.000 0.195 120 K C 2.059 178.579 176.600 -0.133 0.000 1.058 120 K CA 1.257 57.576 56.287 0.053 0.000 0.988 120 K CB 0.127 32.776 32.500 0.249 0.000 0.880 120 K HN 1.316 nan 8.250 nan 0.000 0.513 121 G N 0.756 109.547 108.800 -0.015 0.000 2.175 121 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 121 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 121 G C 0.891 175.757 174.900 -0.057 0.000 0.982 121 G CA 0.485 45.543 45.100 -0.070 0.000 0.641 121 G HN 0.256 nan 8.290 nan 0.000 0.527 122 Y N -0.460 119.897 120.300 0.095 0.000 2.097 122 Y HA -0.098 4.452 4.550 -0.000 0.000 0.282 122 Y C 2.742 178.665 175.900 0.038 0.000 1.152 122 Y CA 2.307 60.421 58.100 0.024 0.000 1.136 122 Y CB -0.444 37.971 38.460 -0.075 0.000 0.975 122 Y HN 0.372 nan 8.280 nan 0.000 0.498 123 Y N 0.001 120.475 120.300 0.290 0.000 2.242 123 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 123 Y C 2.204 178.234 175.900 0.216 0.000 1.137 123 Y CA 1.280 59.532 58.100 0.254 0.000 1.181 123 Y CB -0.344 38.256 38.460 0.233 0.000 0.989 123 Y HN 0.147 nan 8.280 nan 0.000 0.527 124 D N -0.214 120.389 120.400 0.337 0.000 2.123 124 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 124 D C 2.179 178.589 176.300 0.183 0.000 0.992 124 D CA 1.204 55.355 54.000 0.252 0.000 0.833 124 D CB -0.271 40.679 40.800 0.251 0.000 0.954 124 D HN 0.277 nan 8.370 nan 0.000 0.455 125 R N -0.686 119.902 120.500 0.147 0.000 2.061 125 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 125 R C 2.426 178.793 176.300 0.111 0.000 1.140 125 R CA 0.986 57.145 56.100 0.100 0.000 0.940 125 R CB -0.479 29.858 30.300 0.061 0.000 0.839 125 R HN 0.175 nan 8.270 nan 0.000 0.429 126 Y N 1.266 121.597 120.300 0.051 0.000 2.081 126 Y HA -0.268 4.281 4.550 -0.000 0.000 0.280 126 Y C 2.000 177.888 175.900 -0.020 0.000 1.163 126 Y CA 1.986 60.109 58.100 0.038 0.000 1.135 126 Y CB -0.211 38.285 38.460 0.060 0.000 0.970 126 Y HN 0.061 nan 8.280 nan 0.000 0.498 127 L N -0.777 120.551 121.223 0.174 0.000 2.093 127 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 127 L C 2.376 179.222 176.870 -0.039 0.000 1.085 127 L CA 1.373 56.220 54.840 0.012 0.000 0.755 127 L CB -0.520 41.585 42.059 0.077 0.000 0.904 127 L HN 0.281 nan 8.230 nan 0.000 0.435 128 M N -0.379 119.229 119.600 0.013 0.000 2.629 128 M HA -0.175 4.305 4.480 -0.000 0.000 0.257 128 M C 2.061 178.339 176.300 -0.037 0.000 1.071 128 M CA 1.135 56.439 55.300 0.007 0.000 1.077 128 M CB -0.166 32.461 32.600 0.046 0.000 1.423 128 M HN 0.336 nan 8.290 nan 0.000 0.508 129 Q N 0.997 120.738 119.800 -0.098 0.000 2.384 129 Q HA 0.103 4.442 4.340 -0.000 0.000 0.207 129 Q C 0.246 176.160 176.000 -0.144 0.000 0.904 129 Q CA -0.006 55.716 55.803 -0.136 0.000 0.933 129 Q CB 0.262 28.871 28.738 -0.215 0.000 1.077 129 Q HN 0.448 nan 8.270 nan 0.000 0.522 130 L N 2.205 123.340 121.223 -0.147 0.000 2.514 130 L HA 0.024 4.364 4.340 -0.000 0.000 0.280 130 L C 0.832 177.684 176.870 -0.031 0.000 1.223 130 L CA 0.913 55.699 54.840 -0.090 0.000 0.864 130 L CB 0.566 42.575 42.059 -0.084 0.000 1.118 130 L HN 0.203 nan 8.230 nan 0.000 0.494 131 T N -1.748 112.807 114.554 0.001 0.000 3.337 131 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 131 T C 0.803 175.520 174.700 0.030 0.000 0.998 131 T CA -0.524 61.583 62.100 0.011 0.000 0.948 131 T CB 0.116 68.986 68.868 0.004 0.000 1.170 131 T HN 0.608 nan 8.240 nan 0.000 0.508 132 R N 0.601 121.130 120.500 0.049 0.000 2.600 132 R HA 0.253 4.592 4.340 -0.000 0.000 0.392 132 R C -0.210 176.127 176.300 0.061 0.000 1.032 132 R CA -0.318 55.815 56.100 0.055 0.000 1.139 132 R CB 0.329 30.669 30.300 0.068 0.000 1.400 132 R HN 0.156 nan 8.270 nan 0.000 0.566 133 Q N 0.082 119.916 119.800 0.056 0.000 2.475 133 Q HA -0.219 4.121 4.340 -0.000 0.000 0.280 133 Q C -0.964 175.089 176.000 0.088 0.000 1.234 133 Q CA 0.873 56.711 55.803 0.058 0.000 0.873 133 Q CB -1.836 26.928 28.738 0.044 0.000 1.256 133 Q HN 0.344 nan 8.270 nan 0.000 0.475 134 Q N 0.632 120.511 119.800 0.131 0.000 2.337 134 Q HA 0.294 4.634 4.340 -0.000 0.000 0.270 134 Q C -2.079 174.043 176.000 0.204 0.000 1.002 134 Q CA -1.159 54.764 55.803 0.199 0.000 0.888 134 Q CB 0.392 29.350 28.738 0.367 0.000 1.222 134 Q HN 0.088 nan 8.270 nan 0.000 0.400 135 P HA -0.013 nan 4.420 nan 0.000 0.268 135 P C -1.095 176.331 177.300 0.210 0.000 1.204 135 P CA 0.088 63.299 63.100 0.186 0.000 0.768 135 P CB 0.574 32.416 31.700 0.238 0.000 0.842 136 K N 3.808 124.282 120.400 0.123 0.000 2.414 136 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 136 K C -0.633 175.975 176.600 0.014 0.000 1.037 136 K CA -0.471 55.876 56.287 0.100 0.000 0.980 136 K CB 0.756 33.280 32.500 0.040 0.000 1.280 136 K HN 0.334 nan 8.250 nan 0.000 0.451 137 I N 2.267 122.834 120.570 -0.005 0.000 2.330 137 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 137 I C 0.902 176.938 176.117 -0.135 0.000 1.001 137 I CA -0.673 60.541 61.300 -0.142 0.000 1.193 137 I CB 0.829 38.649 38.000 -0.300 0.000 1.345 137 I HN 0.516 nan 8.210 nan 0.000 0.461 138 G N 7.001 115.681 108.800 -0.201 0.000 2.467 138 G HA2 0.540 4.500 3.960 -0.000 0.000 0.257 138 G HA3 0.540 4.500 3.960 -0.000 0.000 0.257 138 G C -0.282 174.446 174.900 -0.288 0.000 1.227 138 G CA -0.336 44.623 45.100 -0.236 0.000 0.835 138 G HN 0.438 nan 8.290 nan 0.000 0.556 139 I N 1.539 121.960 120.570 -0.248 0.000 2.420 139 I HA 0.585 4.755 4.170 -0.000 0.000 0.282 139 I C 0.297 176.185 176.117 -0.381 0.000 1.019 139 I CA -0.722 60.404 61.300 -0.289 0.000 1.130 139 I CB 0.362 38.262 38.000 -0.167 0.000 1.262 139 I HN 0.644 nan 8.210 nan 0.000 0.454 140 A N 5.825 128.356 122.820 -0.482 0.000 2.533 140 A HA 0.835 5.155 4.320 -0.000 0.000 0.293 140 A C -1.747 175.529 177.584 -0.513 0.000 1.228 140 A CA -0.514 51.217 52.037 -0.510 0.000 0.689 140 A CB 1.228 20.018 19.000 -0.351 0.000 1.303 140 A HN 0.421 nan 8.150 nan 0.000 0.444 141 Y N -0.150 119.989 120.300 -0.269 0.000 2.488 141 Y HA 0.386 4.936 4.550 -0.000 0.000 0.325 141 Y C 1.846 177.661 175.900 -0.142 0.000 1.204 141 Y CA 0.201 58.137 58.100 -0.273 0.000 1.229 141 Y CB 1.694 39.795 38.460 -0.598 0.000 1.274 141 Y HN 0.603 nan 8.280 nan 0.000 0.493 142 S N 0.829 116.646 115.700 0.194 0.000 2.383 142 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 142 S C 1.267 175.964 174.600 0.161 0.000 1.030 142 S CA 1.475 59.802 58.200 0.212 0.000 1.002 142 S CB -0.529 62.800 63.200 0.215 0.000 0.829 142 S HN 0.662 nan 8.310 nan 0.000 0.467 143 F N 1.239 121.274 119.950 0.142 0.000 2.716 143 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 143 F C 1.327 177.158 175.800 0.050 0.000 1.210 143 F CA -0.191 57.844 58.000 0.059 0.000 1.422 143 F CB -0.652 38.362 39.000 0.024 0.000 1.073 143 F HN 0.073 nan 8.300 nan 0.000 0.525 144 Q N 0.485 120.195 119.800 -0.150 0.000 2.280 144 Q HA 0.111 4.451 4.340 -0.000 0.000 0.228 144 Q C 0.461 176.185 176.000 -0.460 0.000 0.857 144 Q CA -0.221 55.501 55.803 -0.135 0.000 0.939 144 Q CB 0.566 29.326 28.738 0.037 0.000 1.114 144 Q HN 0.447 nan 8.270 nan 0.000 0.514 145 K N 0.638 120.568 120.400 -0.782 0.000 2.322 145 K HA 0.404 4.724 4.320 -0.000 0.000 0.283 145 K C -0.532 175.792 176.600 -0.461 0.000 1.042 145 K CA 0.152 55.697 56.287 -1.237 0.000 0.958 145 K CB 0.575 32.545 32.500 -0.883 0.000 0.984 145 K HN 0.112 nan 8.250 nan 0.000 0.473 146 G N 2.494 111.114 108.800 -0.300 0.000 2.660 146 G HA2 0.195 4.155 3.960 -0.000 0.000 0.290 146 G HA3 0.195 4.155 3.960 -0.000 0.000 0.290 146 G C -1.691 173.266 174.900 0.096 0.000 1.432 146 G CA -0.711 44.348 45.100 -0.069 0.000 0.807 146 G HN 0.592 nan 8.290 nan 0.000 0.485 147 D N 0.428 120.883 120.400 0.092 0.000 2.280 147 D HA 0.595 5.235 4.640 -0.000 0.000 0.243 147 D C -0.757 175.675 176.300 0.221 0.000 1.129 147 D CA 0.592 54.646 54.000 0.089 0.000 0.848 147 D CB 1.408 42.219 40.800 0.018 0.000 1.107 147 D HN 0.384 nan 8.370 nan 0.000 0.471 148 F N 0.371 120.278 119.950 -0.072 0.000 2.690 148 F HA 0.268 4.795 4.527 -0.000 0.000 0.311 148 F C -2.110 173.630 175.800 -0.099 0.000 1.111 148 F CA -1.329 56.626 58.000 -0.075 0.000 1.003 148 F CB 0.559 39.519 39.000 -0.067 0.000 1.283 148 F HN -0.061 nan 8.300 nan 0.000 0.442 149 L N 3.577 124.688 121.223 -0.188 0.000 2.367 149 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 149 L C 0.788 177.434 176.870 -0.374 0.000 1.129 149 L CA -0.213 54.426 54.840 -0.335 0.000 0.839 149 L CB 0.634 42.570 42.059 -0.205 0.000 1.133 149 L HN 1.011 nan 8.230 nan 0.000 0.453 150 A N 4.012 126.468 122.820 -0.608 0.000 2.371 150 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 150 A C 0.182 177.474 177.584 -0.487 0.000 1.089 150 A CA -0.546 51.175 52.037 -0.528 0.000 0.794 150 A CB 0.230 18.693 19.000 -0.896 0.000 1.029 150 A HN 0.729 nan 8.150 nan 0.000 0.488 151 D N 1.778 121.858 120.400 -0.533 0.000 2.423 151 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 151 D C -1.714 174.102 176.300 -0.807 0.000 1.174 151 D CA -1.306 52.164 54.000 -0.884 0.000 1.008 151 D CB 0.306 40.105 40.800 -1.668 0.000 1.101 151 D HN 0.199 nan 8.370 nan 0.000 0.516 152 P HA -0.072 nan 4.420 nan 0.000 0.226 152 P C 0.571 177.851 177.300 -0.034 0.000 1.146 152 P CA 0.969 63.912 63.100 -0.263 0.000 0.773 152 P CB -0.079 31.572 31.700 -0.083 0.000 0.772 153 W N -2.591 118.750 121.300 0.068 0.000 3.008 153 W HA 0.363 5.023 4.660 -0.000 0.000 0.355 153 W C -0.650 175.948 176.519 0.132 0.000 1.095 153 W CA -0.444 56.954 57.345 0.088 0.000 1.738 153 W CB -0.836 28.665 29.460 0.068 0.000 1.091 153 W HN -0.297 nan 8.180 nan 0.000 0.574 154 D N 2.317 122.767 120.400 0.084 0.000 2.343 154 D HA 0.122 4.762 4.640 -0.000 0.000 0.255 154 D C 0.478 176.963 176.300 0.309 0.000 1.187 154 D CA 0.077 54.226 54.000 0.247 0.000 0.875 154 D CB 2.280 43.218 40.800 0.229 0.000 1.136 154 D HN -0.209 nan 8.370 nan 0.000 0.469 155 V N 2.733 122.782 119.914 0.225 0.000 2.963 155 V HA -0.078 4.042 4.120 -0.000 0.000 0.306 155 V C 1.739 177.792 176.094 -0.069 0.000 1.077 155 V CA 0.221 62.582 62.300 0.103 0.000 1.124 155 V CB 1.368 33.250 31.823 0.098 0.000 0.987 155 V HN 0.592 nan 8.190 nan 0.000 0.487 156 Q N 3.192 122.825 119.800 -0.277 0.000 2.250 156 Q HA 0.187 4.527 4.340 -0.000 0.000 0.200 156 Q C -0.066 175.744 176.000 -0.318 0.000 0.941 156 Q CA 0.330 55.756 55.803 -0.628 0.000 0.872 156 Q CB 0.128 28.444 28.738 -0.703 0.000 0.965 156 Q HN 0.660 nan 8.270 nan 0.000 0.480 157 L N 2.114 123.238 121.223 -0.165 0.000 2.041 157 L HA -0.219 4.121 4.340 -0.000 0.000 0.469 157 L C -0.267 176.540 176.870 -0.106 0.000 1.003 157 L CA 0.097 54.873 54.840 -0.107 0.000 1.241 157 L CB -0.386 41.611 42.059 -0.103 0.000 1.215 157 L HN 0.416 nan 8.230 nan 0.000 0.624 158 D N 1.895 122.256 120.400 -0.064 0.000 2.269 158 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 158 D C 0.480 176.747 176.300 -0.054 0.000 0.963 158 D CA 1.250 55.224 54.000 -0.043 0.000 0.864 158 D CB 0.447 41.250 40.800 0.005 0.000 0.936 158 D HN 0.310 nan 8.370 nan 0.000 0.505 159 L N -0.222 120.942 121.223 -0.098 0.000 2.643 159 L HA 0.322 4.662 4.340 -0.000 0.000 0.256 159 L C -2.194 174.542 176.870 -0.223 0.000 0.931 159 L CA -0.647 54.111 54.840 -0.137 0.000 0.895 159 L CB 1.741 43.717 42.059 -0.139 0.000 1.430 159 L HN -0.322 nan 8.230 nan 0.000 0.419 160 I N 5.495 125.907 120.570 -0.263 0.000 2.354 160 I HA 0.456 4.626 4.170 -0.000 0.000 0.286 160 I C -0.243 175.643 176.117 -0.386 0.000 1.007 160 I CA -0.039 61.000 61.300 -0.435 0.000 1.167 160 I CB 1.321 38.843 38.000 -0.797 0.000 1.320 160 I HN 0.431 nan 8.210 nan 0.000 0.458 161 I N 8.076 128.423 120.570 -0.371 0.000 2.337 161 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 161 I C -0.029 175.906 176.117 -0.304 0.000 1.046 161 I CA -0.230 60.889 61.300 -0.301 0.000 1.324 161 I CB 0.111 37.926 38.000 -0.309 0.000 1.409 161 I HN 0.682 nan 8.210 nan 0.000 0.494 162 N N 5.702 124.272 118.700 -0.216 0.000 2.761 162 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 162 N C -0.001 175.470 175.510 -0.064 0.000 1.377 162 N CA -0.689 52.264 53.050 -0.162 0.000 0.791 162 N CB 1.039 39.473 38.487 -0.088 0.000 1.540 162 N HN 0.510 nan 8.380 nan 0.000 0.539 163 D N -1.171 119.236 120.400 0.012 0.000 2.312 163 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 163 D C -0.435 175.906 176.300 0.068 0.000 0.964 163 D CA 0.659 54.693 54.000 0.056 0.000 0.877 163 D CB 0.099 40.985 40.800 0.143 0.000 0.924 163 D HN 0.550 nan 8.370 nan 0.000 0.515 164 E N 0.000 120.245 120.200 0.075 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.446 56.400 0.077 0.000 0.976 164 E CB 0.000 29.731 29.700 0.052 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440