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 2aas_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 3.433 123.646 120.200 0.021 0.000 1.861 2 E HA 0.086 nan 4.350 nan 0.000 0.263 2 E C -1.051 175.573 176.600 0.039 0.000 1.137 2 E CA -0.605 55.811 56.400 0.027 0.000 0.944 2 E CB 0.108 29.821 29.700 0.022 0.000 1.092 2 E HN 0.182 8.554 8.360 0.019 0.000 0.420 3 T N 0.174 114.750 114.554 0.037 0.000 2.918 3 T HA 0.312 nan 4.350 nan 0.000 0.283 3 T C 0.510 175.234 174.700 0.040 0.000 1.001 3 T CA -1.632 60.493 62.100 0.042 0.000 1.041 3 T CB 2.033 70.919 68.868 0.030 0.000 1.028 3 T HN -0.463 7.795 8.240 0.029 0.000 0.511 4 A N 4.207 127.047 122.820 0.034 0.000 2.349 4 A HA -0.555 nan 4.320 nan 0.000 0.298 4 A C 1.441 179.019 177.584 -0.010 0.000 4.354 4 A CA 3.078 55.090 52.037 -0.043 0.000 1.012 4 A CB -1.072 17.869 19.000 -0.099 0.000 0.485 4 A HN 0.511 8.695 8.150 0.057 0.000 0.412 5 A N -0.939 121.876 122.820 -0.009 0.000 1.902 5 A HA -0.227 nan 4.320 nan 0.000 0.217 5 A C 2.041 179.707 177.584 0.136 0.000 1.181 5 A CA 2.526 54.590 52.037 0.044 0.000 0.623 5 A CB -0.654 18.343 19.000 -0.006 0.000 0.818 5 A HN 0.231 8.367 8.150 -0.022 0.000 0.443 6 A N -2.669 120.204 122.820 0.088 0.000 1.930 6 A HA -0.255 nan 4.320 nan 0.000 0.217 6 A C 1.619 179.257 177.584 0.090 0.000 1.175 6 A CA 3.144 55.231 52.037 0.084 0.000 0.627 6 A CB -0.735 18.294 19.000 0.050 0.000 0.815 6 A HN 0.264 8.448 8.150 0.056 0.000 0.443 7 K N -0.478 119.982 120.400 0.099 0.000 2.057 7 K HA -0.285 nan 4.320 nan 0.000 0.206 7 K C 1.841 178.512 176.600 0.119 0.000 1.050 7 K CA 2.724 59.067 56.287 0.095 0.000 0.935 7 K CB -0.040 32.530 32.500 0.117 0.000 0.715 7 K HN -0.795 7.398 8.250 0.092 0.112 0.439 8 F N 0.600 120.622 119.950 0.121 0.000 2.065 8 F HA -0.523 nan 4.527 nan 0.000 0.298 8 F C 1.363 177.273 175.800 0.184 0.000 1.112 8 F CA 3.811 61.957 58.000 0.243 0.000 1.212 8 F CB 0.108 39.207 39.000 0.165 0.000 0.975 8 F HN 0.135 8.626 8.300 0.318 0.000 0.476 9 E N -1.702 118.607 120.200 0.183 0.000 2.070 9 E HA -0.534 nan 4.350 nan 0.000 0.197 9 E C 2.527 179.098 176.600 -0.049 0.000 1.004 9 E CA 3.249 59.702 56.400 0.089 0.000 0.805 9 E CB -0.533 29.248 29.700 0.135 0.000 0.744 9 E HN -0.108 8.476 8.360 0.375 0.000 0.451 10 R N -0.738 119.737 120.500 -0.043 0.000 2.097 10 R HA -0.367 nan 4.340 nan 0.000 0.236 10 R C 2.024 178.250 176.300 -0.122 0.000 1.135 10 R CA 2.922 58.986 56.100 -0.060 0.000 0.934 10 R CB -0.289 29.991 30.300 -0.033 0.000 0.846 10 R HN -0.001 8.272 8.270 0.005 0.000 0.431 11 Q N -4.575 115.046 119.800 -0.298 0.000 2.119 11 Q HA -0.210 nan 4.340 nan 0.000 0.201 11 Q C 1.730 177.178 176.000 -0.920 0.000 0.972 11 Q CA 2.775 58.189 55.803 -0.649 0.000 0.847 11 Q CB 0.645 28.853 28.738 -0.883 0.000 0.903 11 Q HN -0.181 7.937 8.270 -0.252 0.000 0.433 12 H N -5.725 113.156 119.070 -0.316 0.000 2.408 12 H HA 0.229 nan 4.556 nan 0.000 0.271 12 H C -0.009 175.249 175.328 -0.116 0.000 0.957 12 H CA 0.253 56.063 56.048 -0.396 0.000 1.170 12 H CB 2.837 31.988 29.762 -1.019 0.000 1.458 12 H HN -0.036 7.854 8.280 -0.649 0.000 0.491 13 M N 0.421 119.966 119.600 -0.092 0.000 2.188 13 M HA -0.057 nan 4.480 nan 0.000 0.354 13 M C -1.085 175.162 176.300 -0.089 0.000 1.342 13 M CA 1.314 56.600 55.300 -0.022 0.000 1.117 13 M CB -0.527 32.105 32.600 0.053 0.000 1.670 13 M HN -0.311 7.894 8.290 -0.142 0.000 0.466 14 D N 4.204 124.530 120.400 -0.123 0.000 2.837 14 D HA 0.301 nan 4.640 nan 0.000 0.340 14 D C 0.606 176.902 176.300 -0.007 0.000 1.451 14 D CA 0.057 53.946 54.000 -0.185 0.000 0.798 14 D CB 1.318 41.844 40.800 -0.456 0.000 1.169 14 D HN 0.334 8.577 8.370 -0.077 0.081 0.449 15 S N 1.125 116.839 115.700 0.023 0.000 2.407 15 S HA -0.382 nan 4.470 nan 0.000 0.235 15 S C 0.856 175.492 174.600 0.060 0.000 1.036 15 S CA 2.886 61.123 58.200 0.062 0.000 1.013 15 S CB -0.226 63.004 63.200 0.049 0.000 0.820 15 S HN 0.193 8.506 8.310 0.005 0.000 0.476 16 S N -2.052 113.672 115.700 0.040 0.000 2.400 16 S HA -0.080 nan 4.470 nan 0.000 0.232 16 S C 0.276 174.904 174.600 0.048 0.000 1.025 16 S CA 1.020 59.239 58.200 0.032 0.000 0.993 16 S CB 0.112 63.319 63.200 0.012 0.000 0.808 16 S HN -0.087 8.212 8.310 0.020 0.023 0.478 17 T N -0.553 114.059 114.554 0.098 0.000 2.792 17 T HA 0.310 nan 4.350 nan 0.000 0.280 17 T C 0.578 175.326 174.700 0.079 0.000 0.990 17 T CA -1.622 60.525 62.100 0.079 0.000 0.960 17 T CB 2.003 70.942 68.868 0.118 0.000 0.939 17 T HN -0.185 8.106 8.240 0.131 0.027 0.439 18 S N 5.348 121.000 115.700 -0.078 0.000 2.481 18 S HA -0.176 nan 4.470 nan 0.000 0.231 18 S C -1.605 172.726 174.600 -0.449 0.000 0.996 18 S CA 2.988 61.106 58.200 -0.137 0.000 0.942 18 S CB 0.154 63.299 63.200 -0.092 0.000 0.768 18 S HN 0.742 9.015 8.310 -0.062 0.000 0.520 19 A N -3.025 119.341 122.820 -0.757 0.000 2.605 19 A HA 0.216 nan 4.320 nan 0.000 0.294 19 A C -2.049 174.973 177.584 -0.936 0.000 1.062 19 A CA -0.711 50.765 52.037 -0.936 0.000 0.682 19 A CB 2.928 21.674 19.000 -0.424 0.000 1.278 19 A HN -0.908 6.838 8.150 -0.584 0.054 0.410 20 A N 0.759 123.050 122.820 -0.881 0.000 2.618 20 A HA -0.073 nan 4.320 nan 0.000 0.293 20 A C -0.080 177.277 177.584 -0.379 0.000 1.413 20 A CA 0.537 52.060 52.037 -0.856 0.000 1.074 20 A CB -1.292 17.453 19.000 -0.425 0.000 1.087 20 A HN 0.098 8.156 8.150 -0.726 -0.343 0.553 21 S N 1.542 117.065 115.700 -0.295 0.000 2.547 21 S HA -0.199 nan 4.470 nan 0.000 0.235 21 S C 0.338 174.928 174.600 -0.017 0.000 0.980 21 S CA 1.484 59.619 58.200 -0.109 0.000 0.941 21 S CB 0.332 63.500 63.200 -0.054 0.000 0.763 21 S HN -0.114 7.967 8.310 -0.382 0.000 0.532 22 S N -0.678 115.043 115.700 0.036 0.000 2.546 22 S HA 0.226 nan 4.470 nan 0.000 0.274 22 S C 0.563 175.226 174.600 0.105 0.000 1.121 22 S CA -2.155 56.094 58.200 0.082 0.000 0.887 22 S CB 0.980 64.254 63.200 0.124 0.000 1.094 22 S HN -0.565 7.670 8.310 0.021 0.088 0.474 23 S N 4.361 120.108 115.700 0.079 0.000 2.493 23 S HA -0.214 nan 4.470 nan 0.000 0.243 23 S C 0.637 175.307 174.600 0.117 0.000 0.991 23 S CA 2.260 60.511 58.200 0.085 0.000 0.957 23 S CB -0.126 63.109 63.200 0.058 0.000 0.756 23 S HN 0.564 8.909 8.310 0.059 0.000 0.521 24 N N -1.087 117.692 118.700 0.132 0.000 2.291 24 N HA 0.093 nan 4.740 nan 0.000 0.244 24 N C 0.243 175.854 175.510 0.169 0.000 1.216 24 N CA -1.142 51.992 53.050 0.141 0.000 0.879 24 N CB -0.625 37.919 38.487 0.096 0.000 1.167 24 N HN -0.372 8.037 8.380 0.121 0.044 0.515 25 Y N 3.237 123.577 120.300 0.065 0.000 2.081 25 Y HA -0.505 nan 4.550 nan 0.000 0.280 25 Y C 0.899 176.840 175.900 0.068 0.000 1.163 25 Y CA 5.114 63.246 58.100 0.055 0.000 1.135 25 Y CB 0.121 38.618 38.460 0.061 0.000 0.970 25 Y HN -0.232 8.134 8.280 0.320 0.106 0.498 26 c N -2.350 116.344 118.600 0.158 0.000 2.403 26 c HA -0.510 nan 4.570 nan 0.000 0.277 26 c C 1.976 176.023 174.090 -0.072 0.000 1.248 26 c CA 3.902 60.260 56.329 0.049 0.000 1.762 26 c CB -2.066 40.531 42.510 0.146 0.000 2.014 26 c HN -0.093 8.345 8.230 0.347 0.000 0.486 27 N N -0.551 118.204 118.700 0.091 0.000 2.036 27 N HA -0.347 nan 4.740 nan 0.000 0.195 27 N C 2.382 177.920 175.510 0.047 0.000 1.037 27 N CA 3.730 56.903 53.050 0.205 0.000 0.855 27 N CB -0.609 37.985 38.487 0.178 0.000 1.033 27 N HN -0.292 8.138 8.380 0.129 0.028 0.423 28 Q N -0.599 119.170 119.800 -0.051 0.000 2.096 28 Q HA -0.175 nan 4.340 nan 0.000 0.197 28 Q C 2.139 178.030 176.000 -0.183 0.000 0.964 28 Q CA 2.856 58.598 55.803 -0.101 0.000 0.838 28 Q CB -0.247 28.426 28.738 -0.109 0.000 0.906 28 Q HN -0.392 7.847 8.270 -0.050 0.000 0.444 29 M N 0.963 120.361 119.600 -0.338 0.000 2.108 29 M HA -0.331 nan 4.480 nan 0.000 0.261 29 M C 2.188 178.350 176.300 -0.230 0.000 1.066 29 M CA 2.325 57.330 55.300 -0.490 0.000 1.107 29 M CB -0.204 31.782 32.600 -1.024 0.000 1.356 29 M HN -0.529 7.523 8.290 -0.396 0.000 0.406 30 M N -3.147 116.421 119.600 -0.052 0.000 2.144 30 M HA -0.394 nan 4.480 nan 0.000 0.260 30 M C 2.283 178.563 176.300 -0.033 0.000 1.067 30 M CA 3.036 58.325 55.300 -0.019 0.000 1.095 30 M CB -1.215 31.133 32.600 -0.419 0.000 1.365 30 M HN 0.388 8.502 8.290 -0.113 0.109 0.406 31 K N -1.063 119.310 120.400 -0.046 0.000 2.001 31 K HA -0.303 nan 4.320 nan 0.000 0.208 31 K C 2.501 179.086 176.600 -0.025 0.000 1.048 31 K CA 3.077 59.356 56.287 -0.013 0.000 0.932 31 K CB -0.144 32.349 32.500 -0.012 0.000 0.715 31 K HN -0.485 7.601 8.250 -0.072 0.121 0.437 32 S N -0.927 114.734 115.700 -0.065 0.000 2.419 32 S HA -0.235 nan 4.470 nan 0.000 0.233 32 S C 1.587 176.151 174.600 -0.061 0.000 1.016 32 S CA 2.703 60.860 58.200 -0.072 0.000 0.974 32 S CB -0.238 62.896 63.200 -0.111 0.000 0.786 32 S HN -0.505 7.747 8.310 -0.097 0.000 0.492 33 R N -0.657 119.811 120.500 -0.052 0.000 2.423 33 R HA 0.081 nan 4.340 nan 0.000 0.248 33 R C 0.059 176.353 176.300 -0.010 0.000 1.019 33 R CA -1.414 54.672 56.100 -0.024 0.000 1.119 33 R CB -1.458 28.867 30.300 0.042 0.000 1.176 33 R HN -0.702 7.516 8.270 -0.051 0.021 0.526 34 N N -1.668 117.027 118.700 -0.009 0.000 2.946 34 N HA -0.330 nan 4.740 nan 0.000 0.228 34 N C 0.922 176.431 175.510 -0.002 0.000 0.873 34 N CA 2.303 55.353 53.050 -0.001 0.000 1.029 34 N CB -0.866 37.618 38.487 -0.005 0.000 1.047 34 N HN -0.284 7.992 8.380 -0.011 0.098 0.612 35 L N -3.569 117.643 121.223 -0.017 0.000 2.127 35 L HA -0.280 nan 4.340 nan 0.000 0.211 35 L C 1.093 177.962 176.870 -0.002 0.000 1.089 35 L CA 2.833 57.649 54.840 -0.040 0.000 0.757 35 L CB -0.304 41.696 42.059 -0.099 0.000 0.899 35 L HN -0.697 7.402 8.230 -0.016 0.122 0.434 36 T N -8.754 105.823 114.554 0.038 0.000 3.174 36 T HA 0.148 nan 4.350 nan 0.000 0.269 36 T C 0.626 175.434 174.700 0.180 0.000 1.017 36 T CA -0.197 61.972 62.100 0.114 0.000 0.899 36 T CB -0.862 68.100 68.868 0.157 0.000 1.077 36 T HN -0.492 7.753 8.240 0.029 0.013 0.552 37 K N 1.937 122.404 120.400 0.111 0.000 2.209 37 K HA -0.240 nan 4.320 nan 0.000 0.204 37 K C 0.233 176.895 176.600 0.103 0.000 1.048 37 K CA 3.099 59.474 56.287 0.146 0.000 0.940 37 K CB 0.191 32.730 32.500 0.066 0.000 0.729 37 K HN -0.335 7.892 8.250 0.059 0.058 0.451 38 D N -4.313 116.010 120.400 -0.128 0.000 3.084 38 D HA -0.006 nan 4.640 nan 0.000 0.294 38 D C -0.771 175.080 176.300 -0.748 0.000 1.165 38 D CA 2.337 56.039 54.000 -0.496 0.000 1.008 38 D CB 1.656 42.299 40.800 -0.263 0.000 1.266 38 D HN 0.273 8.569 8.370 -0.060 0.039 0.449 39 R N -1.316 119.017 120.500 -0.279 0.000 2.778 39 R HA 0.241 nan 4.340 nan 0.000 0.277 39 R C -1.310 175.021 176.300 0.052 0.000 0.977 39 R CA -2.307 53.719 56.100 -0.123 0.000 0.950 39 R CB 1.860 32.108 30.300 -0.088 0.000 1.165 39 R HN -0.535 7.634 8.270 -0.168 0.000 0.474 40 c N 1.594 120.268 118.600 0.124 0.000 2.520 40 c HA 0.067 nan 4.570 nan 0.000 0.369 40 c C 0.014 174.199 174.090 0.158 0.000 1.244 40 c CA -0.075 56.370 56.329 0.192 0.000 1.677 40 c CB -1.495 41.114 42.510 0.165 0.000 2.324 40 c HN 0.450 8.737 8.230 0.095 0.000 0.557 41 K N 6.724 127.229 120.400 0.175 0.000 2.412 41 K HA 0.063 nan 4.320 nan 0.000 0.284 41 K C -0.346 176.368 176.600 0.190 0.000 1.046 41 K CA -0.636 55.720 56.287 0.115 0.000 0.999 41 K CB 0.671 33.192 32.500 0.035 0.000 0.941 41 K HN -0.023 8.338 8.250 0.185 0.000 0.474 42 P HA -0.214 nan 4.420 nan 0.000 0.215 42 P C -1.934 175.451 177.300 0.141 0.000 1.157 42 P CA 2.195 65.350 63.100 0.091 0.000 0.874 42 P CB 0.242 31.965 31.700 0.040 0.000 0.790 43 V N -5.830 114.143 119.914 0.099 0.000 2.808 43 V HA 0.302 nan 4.120 nan 0.000 0.308 43 V C -2.264 173.830 176.094 -0.001 0.000 1.099 43 V CA -1.968 60.375 62.300 0.072 0.000 0.920 43 V CB 3.009 34.866 31.823 0.057 0.000 1.014 43 V HN -0.903 7.328 8.190 0.067 0.000 0.425 44 N N 7.042 125.700 118.700 -0.071 0.000 2.927 44 N HA 0.311 nan 4.740 nan 0.000 0.248 44 N C -2.788 172.568 175.510 -0.257 0.000 1.443 44 N CA -0.557 52.372 53.050 -0.201 0.000 0.870 44 N CB 4.382 42.627 38.487 -0.404 0.000 1.444 44 N HN 0.688 9.042 8.380 -0.044 0.000 0.519 45 T N 3.344 117.702 114.554 -0.327 0.000 2.881 45 T HA 0.622 nan 4.350 nan 0.000 0.290 45 T C -1.176 173.224 174.700 -0.501 0.000 1.000 45 T CA -0.212 61.684 62.100 -0.340 0.000 0.978 45 T CB 1.922 70.621 68.868 -0.282 0.000 0.997 45 T HN 0.188 8.236 8.240 -0.319 0.000 0.443 46 F N 5.064 124.895 119.950 -0.198 0.000 2.399 46 F HA 0.730 nan 4.527 nan 0.000 0.328 46 F C -0.721 174.890 175.800 -0.315 0.000 1.084 46 F CA -1.627 56.208 58.000 -0.276 0.000 1.053 46 F CB 1.938 40.785 39.000 -0.254 0.000 1.209 46 F HN 1.053 9.146 8.300 -0.147 0.120 0.502 47 V N 1.630 121.487 119.914 -0.095 0.000 2.409 47 V HA 0.291 nan 4.120 nan 0.000 0.290 47 V C -0.460 175.592 176.094 -0.071 0.000 1.017 47 V CA -0.569 61.684 62.300 -0.078 0.000 0.841 47 V CB 0.771 32.569 31.823 -0.041 0.000 1.003 47 V HN 1.267 9.342 8.190 -0.001 0.115 0.426 48 H N 8.112 127.212 119.070 0.050 0.000 2.989 48 H HA 0.121 nan 4.556 nan 0.000 0.284 48 H C -0.670 174.680 175.328 0.037 0.000 1.440 48 H CA -0.120 55.942 56.048 0.024 0.000 1.209 48 H CB -1.492 28.256 29.762 -0.023 0.000 1.453 48 H HN 0.462 8.855 8.280 0.189 0.000 0.550 49 E N -2.286 117.993 120.200 0.133 0.000 2.392 49 E HA 0.352 nan 4.350 nan 0.000 0.269 49 E C -0.795 175.871 176.600 0.111 0.000 0.924 49 E CA -2.262 54.209 56.400 0.119 0.000 0.784 49 E CB 3.262 33.044 29.700 0.135 0.000 1.292 49 E HN -0.497 7.834 8.360 0.112 0.096 0.447 50 S N -0.029 115.728 115.700 0.095 0.000 2.589 50 S HA 0.017 nan 4.470 nan 0.000 0.265 50 S C 0.942 175.615 174.600 0.121 0.000 1.342 50 S CA 0.098 58.353 58.200 0.092 0.000 1.005 50 S CB 1.300 64.540 63.200 0.067 0.000 0.909 50 S HN -0.033 8.436 8.310 0.082 -0.111 0.555 51 L N 2.067 123.363 121.223 0.123 0.000 2.042 51 L HA -0.317 nan 4.340 nan 0.000 0.210 51 L C 1.357 178.268 176.870 0.068 0.000 1.076 51 L CA 3.398 58.314 54.840 0.128 0.000 0.749 51 L CB -0.367 41.760 42.059 0.113 0.000 0.893 51 L HN 0.454 8.748 8.230 0.107 0.000 0.432 52 A N -2.018 120.835 122.820 0.054 0.000 1.892 52 A HA -0.400 nan 4.320 nan 0.000 0.218 52 A C 2.341 179.947 177.584 0.037 0.000 1.188 52 A CA 3.239 55.298 52.037 0.036 0.000 0.631 52 A CB -1.453 17.567 19.000 0.034 0.000 0.822 52 A HN 0.229 8.413 8.150 0.057 0.000 0.447 53 D N -2.967 117.466 120.400 0.054 0.000 2.144 53 D HA -0.209 nan 4.640 nan 0.000 0.199 53 D C 1.310 177.646 176.300 0.060 0.000 0.984 53 D CA 2.993 57.028 54.000 0.060 0.000 0.834 53 D CB -0.084 40.761 40.800 0.075 0.000 0.955 53 D HN -0.348 8.060 8.370 0.063 0.000 0.465 54 V N -1.709 118.246 119.914 0.068 0.000 2.649 54 V HA -0.055 nan 4.120 nan 0.000 0.248 54 V C 2.390 178.459 176.094 -0.042 0.000 1.054 54 V CA 2.356 64.686 62.300 0.049 0.000 1.073 54 V CB 0.086 31.984 31.823 0.125 0.000 0.699 54 V HN -0.461 7.649 8.190 0.079 0.128 0.463 55 Q N 0.623 120.394 119.800 -0.047 0.000 2.152 55 Q HA -0.402 nan 4.340 nan 0.000 0.206 55 Q C 2.430 178.412 176.000 -0.030 0.000 0.985 55 Q CA 3.276 59.049 55.803 -0.049 0.000 0.863 55 Q CB -0.413 28.311 28.738 -0.023 0.000 0.904 55 Q HN 0.642 8.789 8.270 -0.028 0.106 0.422 56 A N -1.758 121.056 122.820 -0.010 0.000 2.125 56 A HA -0.133 nan 4.320 nan 0.000 0.219 56 A C 2.119 179.696 177.584 -0.013 0.000 1.156 56 A CA 2.541 54.575 52.037 -0.004 0.000 0.671 56 A CB -0.519 18.494 19.000 0.021 0.000 0.794 56 A HN -0.294 7.765 8.150 0.004 0.094 0.459 57 V N -1.406 118.500 119.914 -0.014 0.000 2.591 57 V HA -0.243 nan 4.120 nan 0.000 0.249 57 V C 1.405 177.466 176.094 -0.054 0.000 1.053 57 V CA 3.327 65.620 62.300 -0.012 0.000 1.068 57 V CB -0.672 31.167 31.823 0.027 0.000 0.689 57 V HN -0.200 7.798 8.190 -0.013 0.184 0.462 58 c N -1.358 117.174 118.600 -0.113 0.000 2.422 58 c HA -0.180 nan 4.570 nan 0.000 0.286 58 c C 0.790 174.467 174.090 -0.687 0.000 1.412 58 c CA 2.603 58.719 56.329 -0.354 0.000 1.786 58 c CB -1.448 41.002 42.510 -0.100 0.000 1.835 58 c HN -0.121 7.965 8.230 -0.080 0.096 0.533 59 S N -1.447 114.054 115.700 -0.331 0.000 2.751 59 S HA 0.243 nan 4.470 nan 0.000 0.247 59 S C -0.618 173.924 174.600 -0.097 0.000 1.103 59 S CA 0.290 58.329 58.200 -0.269 0.000 1.090 59 S CB -0.169 62.899 63.200 -0.219 0.000 0.928 59 S HN -0.440 7.704 8.310 -0.189 0.052 0.502 60 Q N 2.085 121.836 119.800 -0.081 0.000 2.363 60 Q HA 0.140 nan 4.340 nan 0.000 0.192 60 Q C -1.053 174.905 176.000 -0.069 0.000 0.994 60 Q CA 1.640 57.420 55.803 -0.038 0.000 0.848 60 Q CB 1.755 30.376 28.738 -0.196 0.000 0.987 60 Q HN -0.074 8.123 8.270 -0.121 0.000 0.559 61 K N -0.832 119.443 120.400 -0.209 0.000 2.463 61 K HA 0.243 nan 4.320 nan 0.000 0.255 61 K C -2.378 174.279 176.600 0.095 0.000 0.942 61 K CA -1.985 54.248 56.287 -0.089 0.000 0.814 61 K CB 1.894 34.195 32.500 -0.331 0.000 1.122 61 K HN -0.008 8.066 8.250 -0.293 0.000 0.425 62 N N 5.286 124.084 118.700 0.164 0.000 2.497 62 N HA 0.346 nan 4.740 nan 0.000 0.271 62 N C -0.928 174.542 175.510 -0.067 0.000 1.142 62 N CA 0.743 53.848 53.050 0.091 0.000 0.965 62 N CB 0.925 39.496 38.487 0.141 0.000 1.077 62 N HN 0.168 8.634 8.380 0.143 0.000 0.462 63 V N 0.528 120.325 119.914 -0.195 0.000 3.160 63 V HA 0.529 nan 4.120 nan 0.000 0.310 63 V C -2.473 173.503 176.094 -0.196 0.000 1.181 63 V CA -2.375 59.828 62.300 -0.161 0.000 1.047 63 V CB 4.496 36.235 31.823 -0.140 0.000 1.068 63 V HN 0.564 8.527 8.190 -0.379 0.000 0.441 64 A N -0.214 122.524 122.820 -0.137 0.000 2.301 64 A HA 0.584 nan 4.320 nan 0.000 0.298 64 A C -0.026 177.483 177.584 -0.125 0.000 1.185 64 A CA -1.350 50.612 52.037 -0.125 0.000 0.830 64 A CB 0.668 19.618 19.000 -0.085 0.000 1.112 64 A HN 0.216 8.301 8.150 -0.109 0.000 0.508 65 c N 3.770 122.293 118.600 -0.129 0.000 2.727 65 c HA -0.013 nan 4.570 nan 0.000 0.401 65 c C 2.035 176.073 174.090 -0.086 0.000 1.294 65 c CA 0.283 56.544 56.329 -0.114 0.000 2.134 65 c CB 0.214 42.664 42.510 -0.101 0.000 2.724 65 c HN 0.728 8.763 8.230 -0.134 0.114 0.677 66 K N 4.661 125.013 120.400 -0.079 0.000 2.160 66 K HA -0.476 nan 4.320 nan 0.000 0.206 66 K C 0.562 177.134 176.600 -0.047 0.000 1.047 66 K CA 2.920 59.172 56.287 -0.058 0.000 0.930 66 K CB -0.492 31.978 32.500 -0.050 0.000 0.720 66 K HN 0.389 9.025 8.250 -0.092 -0.441 0.450 67 N N -2.185 116.486 118.700 -0.049 0.000 2.446 67 N HA -0.083 nan 4.740 nan 0.000 0.179 67 N C 0.950 176.435 175.510 -0.040 0.000 1.054 67 N CA -0.091 52.934 53.050 -0.041 0.000 0.905 67 N CB 0.012 38.474 38.487 -0.043 0.000 0.973 67 N HN -0.260 8.065 8.380 -0.057 0.021 0.448 68 G N -2.356 106.415 108.800 -0.048 0.000 2.255 68 G HA2 -0.330 nan 3.960 nan 0.000 0.196 68 G HA3 -0.330 nan 3.960 nan 0.000 0.196 68 G C -0.531 174.337 174.900 -0.054 0.000 0.998 68 G CA -0.274 44.797 45.100 -0.047 0.000 0.656 68 G HN 0.048 8.122 8.290 -0.056 0.183 0.490 69 Q N 1.285 121.050 119.800 -0.059 0.000 2.337 69 Q HA 0.095 nan 4.340 nan 0.000 0.270 69 Q C 0.927 176.872 176.000 -0.092 0.000 1.002 69 Q CA -0.339 55.427 55.803 -0.062 0.000 0.888 69 Q CB 0.808 29.514 28.738 -0.053 0.000 1.222 69 Q HN -0.100 8.507 8.270 -0.059 -0.372 0.400 70 T N -0.812 113.690 114.554 -0.086 0.000 3.160 70 T HA -0.101 nan 4.350 nan 0.000 0.257 70 T C 0.418 174.997 174.700 -0.201 0.000 1.147 70 T CA 1.674 63.704 62.100 -0.116 0.000 1.064 70 T CB -0.577 68.250 68.868 -0.069 0.000 0.949 70 T HN 0.417 8.621 8.240 -0.061 0.000 0.526 71 N N 0.410 118.990 118.700 -0.201 0.000 2.451 71 N HA 0.051 nan 4.740 nan 0.000 0.264 71 N C -1.662 173.577 175.510 -0.451 0.000 1.167 71 N CA -1.067 51.822 53.050 -0.270 0.000 0.898 71 N CB -0.702 37.750 38.487 -0.058 0.000 1.176 71 N HN -0.118 8.106 8.380 -0.144 0.070 0.507 72 c N -0.986 117.268 118.600 -0.576 0.000 2.529 72 c HA 0.776 nan 4.570 nan 0.000 0.329 72 c C -2.039 171.628 174.090 -0.704 0.000 1.194 72 c CA -0.020 56.028 56.329 -0.469 0.000 1.779 72 c CB 3.001 45.354 42.510 -0.261 0.000 2.322 72 c HN -0.438 7.379 8.230 -0.622 0.040 0.500 73 Y N -0.952 119.300 120.300 -0.080 0.000 2.492 73 Y HA 0.417 nan 4.550 nan 0.000 0.346 73 Y C -2.383 173.446 175.900 -0.117 0.000 0.997 73 Y CA -1.513 56.537 58.100 -0.084 0.000 1.025 73 Y CB 3.722 42.153 38.460 -0.047 0.000 1.263 73 Y HN 0.470 8.722 8.280 -0.047 0.000 0.454 74 Q N 1.424 121.229 119.800 0.009 0.000 2.312 74 Q HA 0.609 nan 4.340 nan 0.000 0.263 74 Q C -1.151 174.746 176.000 -0.171 0.000 0.995 74 Q CA -2.809 52.947 55.803 -0.078 0.000 0.853 74 Q CB 4.000 32.660 28.738 -0.130 0.000 1.300 74 Q HN 1.019 9.187 8.270 0.012 0.109 0.448 75 S N 4.899 120.555 115.700 -0.073 0.000 2.565 75 S HA 0.171 nan 4.470 nan 0.000 0.276 75 S C 1.323 175.913 174.600 -0.017 0.000 1.326 75 S CA -0.338 57.824 58.200 -0.063 0.000 1.045 75 S CB 0.635 63.879 63.200 0.073 0.000 0.918 75 S HN 0.121 8.439 8.310 0.013 0.000 0.505 76 Y N 3.022 123.420 120.300 0.165 0.000 2.421 76 Y HA -0.209 nan 4.550 nan 0.000 0.292 76 Y C 0.529 176.606 175.900 0.295 0.000 1.136 76 Y CA 2.451 60.656 58.100 0.174 0.000 1.255 76 Y CB -0.148 38.369 38.460 0.094 0.000 0.991 76 Y HN 0.549 9.138 8.280 -0.128 -0.386 0.552 77 S N -1.621 114.274 115.700 0.324 0.000 2.537 77 S HA 0.267 nan 4.470 nan 0.000 0.301 77 S C -1.096 173.417 174.600 -0.146 0.000 1.092 77 S CA -1.484 56.777 58.200 0.102 0.000 1.048 77 S CB 1.783 65.030 63.200 0.079 0.000 1.053 77 S HN -0.474 7.963 8.310 0.258 0.028 0.501 78 T N 0.488 114.774 114.554 -0.447 0.000 2.930 78 T HA 0.092 nan 4.350 nan 0.000 0.306 78 T C -0.378 174.255 174.700 -0.111 0.000 1.045 78 T CA -0.157 61.696 62.100 -0.412 0.000 1.134 78 T CB 0.048 68.719 68.868 -0.327 0.000 0.961 78 T HN 0.292 8.331 8.240 -0.335 0.000 0.545 79 M N 4.005 123.591 119.600 -0.022 0.000 2.598 79 M HA 0.224 nan 4.480 nan 0.000 0.317 79 M C -0.832 175.506 176.300 0.064 0.000 1.179 79 M CA -0.974 54.356 55.300 0.051 0.000 0.936 79 M CB 4.475 37.144 32.600 0.115 0.000 1.713 79 M HN 0.591 8.746 8.290 -0.012 0.128 0.460 80 S N 2.461 118.205 115.700 0.073 0.000 2.414 80 S HA 0.371 nan 4.470 nan 0.000 0.290 80 S C -0.872 173.830 174.600 0.170 0.000 1.160 80 S CA 0.089 58.337 58.200 0.080 0.000 1.069 80 S CB -0.332 62.891 63.200 0.038 0.000 1.012 80 S HN -0.053 8.518 8.310 0.077 -0.215 0.510 81 I N 4.149 124.806 120.570 0.145 0.000 2.569 81 I HA 0.785 nan 4.170 nan 0.000 0.296 81 I C -2.112 174.095 176.117 0.151 0.000 1.028 81 I CA -2.035 59.344 61.300 0.133 0.000 1.082 81 I CB 3.077 41.122 38.000 0.075 0.000 1.264 81 I HN 0.729 9.000 8.210 0.102 0.000 0.429 82 T N 7.137 121.789 114.554 0.164 0.000 2.912 82 T HA 0.345 nan 4.350 nan 0.000 0.326 82 T C -1.765 173.005 174.700 0.117 0.000 1.080 82 T CA -0.204 62.015 62.100 0.199 0.000 1.000 82 T CB 0.227 69.326 68.868 0.385 0.000 1.008 82 T HN 1.077 9.241 8.240 0.099 0.135 0.473 83 D N 7.427 127.877 120.400 0.082 0.000 2.348 83 D HA 0.262 nan 4.640 nan 0.000 0.253 83 D C -1.425 174.918 176.300 0.072 0.000 1.161 83 D CA -0.160 53.866 54.000 0.044 0.000 0.876 83 D CB 1.846 42.685 40.800 0.065 0.000 1.160 83 D HN 0.138 8.566 8.370 0.096 0.000 0.459 84 c N 6.994 125.598 118.600 0.008 0.000 2.294 84 c HA 0.635 nan 4.570 nan 0.000 0.319 84 c C -1.945 172.249 174.090 0.174 0.000 1.164 84 c CA -1.513 54.841 56.329 0.042 0.000 1.497 84 c CB -0.435 41.932 42.510 -0.239 0.000 2.061 84 c HN 0.956 9.036 8.230 -0.067 0.110 0.438 85 R N 4.623 125.280 120.500 0.261 0.000 2.437 85 R HA 0.546 nan 4.340 nan 0.000 0.310 85 R C -1.960 174.433 176.300 0.155 0.000 0.955 85 R CA -2.612 53.608 56.100 0.201 0.000 0.851 85 R CB 3.559 33.922 30.300 0.106 0.000 1.161 85 R HN 0.728 9.143 8.270 0.242 0.000 0.446 86 E N 5.972 126.178 120.200 0.009 0.000 2.415 86 E HA 0.051 nan 4.350 nan 0.000 0.263 86 E C -1.149 175.347 176.600 -0.173 0.000 0.995 86 E CA 0.308 56.518 56.400 -0.316 0.000 0.915 86 E CB 0.020 29.515 29.700 -0.342 0.000 0.951 86 E HN 0.050 8.454 8.360 0.075 0.000 0.449 87 T N 6.129 120.557 114.554 -0.210 0.000 2.907 87 T HA 0.177 nan 4.350 nan 0.000 0.292 87 T C -0.070 174.565 174.700 -0.108 0.000 1.043 87 T CA -1.226 60.810 62.100 -0.107 0.000 1.003 87 T CB 0.564 69.403 68.868 -0.049 0.000 1.084 87 T HN 0.325 8.237 8.240 -0.345 0.121 0.483 88 G N 4.760 113.520 108.800 -0.066 0.000 2.321 88 G HA2 -0.278 nan 3.960 nan 0.000 0.287 88 G HA3 -0.278 nan 3.960 nan 0.000 0.287 88 G C -1.198 173.665 174.900 -0.061 0.000 1.018 88 G CA 0.671 45.740 45.100 -0.052 0.000 0.855 88 G HN 0.379 8.639 8.290 -0.050 0.000 0.507 89 S N -3.554 112.102 115.700 -0.074 0.000 3.530 89 S HA -0.330 nan 4.470 nan 0.000 0.618 89 S C -0.485 174.061 174.600 -0.090 0.000 0.591 89 S CA 0.174 58.332 58.200 -0.070 0.000 1.420 89 S CB -1.047 62.129 63.200 -0.041 0.000 0.954 89 S HN -0.427 7.901 8.310 -0.083 -0.067 0.956 90 S N 2.630 118.249 115.700 -0.135 0.000 2.503 90 S HA 0.012 nan 4.470 nan 0.000 0.317 90 S C -0.273 174.303 174.600 -0.041 0.000 1.162 90 S CA 0.370 58.477 58.200 -0.155 0.000 1.124 90 S CB 0.085 63.101 63.200 -0.306 0.000 1.207 90 S HN -0.221 8.167 8.310 -0.147 -0.166 0.538 91 K N 5.964 126.358 120.400 -0.010 0.000 2.123 91 K HA 0.137 nan 4.320 nan 0.000 0.259 91 K C -1.476 175.177 176.600 0.088 0.000 0.960 91 K CA -1.423 54.890 56.287 0.044 0.000 0.872 91 K CB 2.219 34.730 32.500 0.019 0.000 1.079 91 K HN -0.502 7.728 8.250 -0.032 0.000 0.440 92 Y N 2.949 123.248 120.300 -0.001 0.000 2.316 92 Y HA 0.061 nan 4.550 nan 0.000 0.331 92 Y C -1.447 174.456 175.900 0.005 0.000 1.083 92 Y CA -2.622 55.483 58.100 0.009 0.000 1.206 92 Y CB 0.193 38.659 38.460 0.009 0.000 1.195 92 Y HN 0.153 8.579 8.280 0.244 0.000 0.497 93 P HA 0.171 nan 4.420 nan 0.000 0.266 93 P C -1.638 175.534 177.300 -0.214 0.000 1.381 93 P CA -0.079 62.623 63.100 -0.663 0.000 0.940 93 P CB 0.374 31.596 31.700 -0.797 0.000 1.435 94 N N 0.578 119.210 118.700 -0.113 0.000 3.324 94 N HA 0.013 nan 4.740 nan 0.000 0.302 94 N C -0.916 174.592 175.510 -0.004 0.000 1.360 94 N CA -1.556 51.466 53.050 -0.047 0.000 1.190 94 N CB -1.512 36.945 38.487 -0.050 0.000 1.462 94 N HN -0.411 7.840 8.380 -0.101 0.069 0.532 95 c N 1.185 119.816 118.600 0.051 0.000 2.633 95 c HA -0.100 nan 4.570 nan 0.000 0.415 95 c C -0.439 173.679 174.090 0.047 0.000 1.393 95 c CA 0.385 56.773 56.329 0.099 0.000 1.700 95 c CB -1.250 41.458 42.510 0.330 0.000 2.541 95 c HN -0.320 7.894 8.230 0.059 0.051 0.603 96 A N 6.653 129.344 122.820 -0.214 0.000 2.285 96 A HA 0.432 nan 4.320 nan 0.000 0.310 96 A C -1.915 175.354 177.584 -0.524 0.000 1.266 96 A CA -0.498 51.412 52.037 -0.212 0.000 0.832 96 A CB 1.283 20.202 19.000 -0.135 0.000 1.163 96 A HN 0.286 8.240 8.150 -0.327 0.000 0.499 97 Y N 2.051 122.364 120.300 0.021 0.000 2.524 97 Y HA 0.453 nan 4.550 nan 0.000 0.344 97 Y C -0.826 175.097 175.900 0.039 0.000 1.012 97 Y CA -1.214 56.904 58.100 0.029 0.000 1.068 97 Y CB 4.073 42.554 38.460 0.036 0.000 1.249 97 Y HN 0.253 8.726 8.280 0.124 -0.119 0.468 98 K N 1.831 122.333 120.400 0.169 0.000 2.213 98 K HA 0.500 nan 4.320 nan 0.000 0.270 98 K C -1.232 175.475 176.600 0.178 0.000 1.002 98 K CA -1.741 54.628 56.287 0.137 0.000 0.868 98 K CB 2.605 35.153 32.500 0.081 0.000 1.093 98 K HN 1.127 9.347 8.250 0.149 0.119 0.454 99 T N 8.946 123.598 114.554 0.164 0.000 2.794 99 T HA 0.578 nan 4.350 nan 0.000 0.280 99 T C -0.637 174.140 174.700 0.128 0.000 0.987 99 T CA -0.525 61.685 62.100 0.182 0.000 0.993 99 T CB 1.117 70.121 68.868 0.227 0.000 0.939 99 T HN 0.015 8.338 8.240 0.138 0.000 0.449 100 T N 9.224 123.850 114.554 0.121 0.000 2.815 100 T HA 0.281 nan 4.350 nan 0.000 0.289 100 T C -1.832 172.913 174.700 0.076 0.000 1.000 100 T CA -0.330 61.820 62.100 0.084 0.000 0.958 100 T CB 1.871 70.784 68.868 0.076 0.000 0.944 100 T HN 0.570 8.895 8.240 0.140 0.000 0.442 101 Q N 7.441 127.263 119.800 0.037 0.000 2.360 101 Q HA 0.401 nan 4.340 nan 0.000 0.254 101 Q C -1.523 174.483 176.000 0.010 0.000 0.975 101 Q CA -1.192 54.612 55.803 0.001 0.000 0.912 101 Q CB 0.496 29.192 28.738 -0.070 0.000 1.212 101 Q HN 0.358 8.645 8.270 0.028 0.000 0.452 102 A N 6.968 129.805 122.820 0.029 0.000 2.475 102 A HA 0.363 nan 4.320 nan 0.000 0.301 102 A C -2.803 174.801 177.584 0.034 0.000 1.059 102 A CA -1.000 51.057 52.037 0.033 0.000 0.710 102 A CB 3.583 22.615 19.000 0.053 0.000 1.288 102 A HN 1.050 9.229 8.150 0.048 0.000 0.408 103 N N 1.100 119.812 118.700 0.020 0.000 2.707 103 N HA 0.460 nan 4.740 nan 0.000 0.235 103 N C -1.485 174.024 175.510 -0.002 0.000 1.028 103 N CA -0.193 52.860 53.050 0.005 0.000 0.906 103 N CB 0.966 39.443 38.487 -0.016 0.000 1.131 103 N HN 0.250 8.639 8.380 0.015 0.000 0.509 104 K N 0.867 121.283 120.400 0.025 0.000 2.443 104 K HA 0.352 nan 4.320 nan 0.000 0.251 104 K C -1.471 175.170 176.600 0.068 0.000 0.972 104 K CA -1.941 54.382 56.287 0.059 0.000 0.833 104 K CB 4.776 37.349 32.500 0.121 0.000 1.317 104 K HN 0.381 8.657 8.250 0.043 0.000 0.441 105 H N 0.580 119.698 119.070 0.079 0.000 2.629 105 H HA 0.452 nan 4.556 nan 0.000 0.357 105 H C -0.600 174.775 175.328 0.078 0.000 1.121 105 H CA 0.807 56.896 56.048 0.068 0.000 1.406 105 H CB 0.637 30.419 29.762 0.034 0.000 1.456 105 H HN 0.418 8.888 8.280 0.315 0.000 0.579 106 I N -3.356 117.335 120.570 0.202 0.000 2.603 106 I HA 0.785 nan 4.170 nan 0.000 0.300 106 I C -1.824 174.276 176.117 -0.029 0.000 1.017 106 I CA -1.711 59.670 61.300 0.135 0.000 1.098 106 I CB 2.493 40.702 38.000 0.348 0.000 1.279 106 I HN -0.414 7.915 8.210 0.197 0.000 0.437 107 I N 5.331 125.758 120.570 -0.238 0.000 2.330 107 I HA 0.411 nan 4.170 nan 0.000 0.286 107 I C -1.520 174.328 176.117 -0.449 0.000 1.025 107 I CA -0.690 60.442 61.300 -0.280 0.000 1.197 107 I CB 0.742 38.594 38.000 -0.247 0.000 1.358 107 I HN 0.730 8.729 8.210 -0.352 0.000 0.467 108 V N 3.198 122.992 119.914 -0.200 0.000 2.483 108 V HA 0.813 nan 4.120 nan 0.000 0.295 108 V C -1.355 174.707 176.094 -0.053 0.000 1.035 108 V CA -3.816 58.404 62.300 -0.134 0.000 0.896 108 V CB 1.322 33.082 31.823 -0.105 0.000 0.986 108 V HN 0.244 8.386 8.190 -0.081 0.000 0.447 109 A N 4.992 127.785 122.820 -0.044 0.000 2.310 109 A HA 0.541 nan 4.320 nan 0.000 0.300 109 A C -1.510 176.041 177.584 -0.054 0.000 1.269 109 A CA -1.175 50.855 52.037 -0.010 0.000 0.909 109 A CB 0.356 19.414 19.000 0.096 0.000 1.144 109 A HN 0.990 9.017 8.150 -0.015 0.114 0.540 110 c N 5.210 123.809 118.600 -0.002 0.000 2.561 110 c HA 0.854 nan 4.570 nan 0.000 0.319 110 c C -1.478 172.332 174.090 -0.467 0.000 1.198 110 c CA -1.304 54.898 56.329 -0.213 0.000 1.665 110 c CB 2.042 44.490 42.510 -0.103 0.000 2.258 110 c HN 0.206 8.499 8.230 0.104 0.000 0.493 111 E N -0.703 119.020 120.200 -0.796 0.000 2.421 111 E HA 0.052 nan 4.350 nan 0.000 0.276 111 E C -1.709 174.573 176.600 -0.530 0.000 1.154 111 E CA -0.401 55.540 56.400 -0.766 0.000 0.883 111 E CB 2.722 32.256 29.700 -0.276 0.000 1.429 111 E HN 0.816 8.754 8.360 -0.704 0.000 0.436 112 G N -0.674 107.987 108.800 -0.232 0.000 2.526 112 G HA2 -0.351 nan 3.960 nan 0.000 0.250 112 G HA3 -0.351 nan 3.960 nan 0.000 0.250 112 G C -2.666 172.252 174.900 0.031 0.000 1.289 112 G CA -0.457 44.595 45.100 -0.080 0.000 0.947 112 G HN 0.052 8.263 8.290 -0.130 0.000 0.517 113 N N -0.313 118.401 118.700 0.024 0.000 2.571 113 N HA 0.276 nan 4.740 nan 0.000 0.286 113 N C -2.121 173.404 175.510 0.026 0.000 1.138 113 N CA -1.540 51.541 53.050 0.050 0.000 0.859 113 N CB 1.264 39.779 38.487 0.047 0.000 1.414 113 N HN -0.238 8.140 8.380 -0.003 0.000 0.529 114 P HA 0.045 nan 4.420 nan 0.000 0.272 114 P C -2.196 175.149 177.300 0.076 0.000 1.223 114 P CA -0.472 62.661 63.100 0.055 0.000 0.784 114 P CB 0.927 32.648 31.700 0.036 0.000 0.923 115 Y N 1.767 122.033 120.300 -0.057 0.000 2.713 115 Y HA -0.241 nan 4.550 nan 0.000 0.341 115 Y C -0.468 175.371 175.900 -0.102 0.000 1.167 115 Y CA 1.054 59.107 58.100 -0.078 0.000 1.503 115 Y CB 0.050 38.452 38.460 -0.096 0.000 1.199 115 Y HN -0.093 8.323 8.280 0.228 0.000 0.525 116 V N 3.554 123.341 119.914 -0.211 0.000 2.876 116 V HA 0.583 nan 4.120 nan 0.000 0.312 116 V C -2.421 173.468 176.094 -0.342 0.000 1.085 116 V CA -4.970 57.203 62.300 -0.211 0.000 0.945 116 V CB 3.000 34.743 31.823 -0.133 0.000 1.017 116 V HN 0.543 8.410 8.190 -0.366 0.104 0.428 117 P HA 0.055 nan 4.420 nan 0.000 0.262 117 P C -0.391 176.608 177.300 -0.501 0.000 1.199 117 P CA 0.462 63.197 63.100 -0.607 0.000 0.763 117 P CB -0.411 30.572 31.700 -1.195 0.000 0.790 118 V N -4.855 114.858 119.914 -0.335 0.000 3.212 118 V HA 0.267 nan 4.120 nan 0.000 0.244 118 V C -0.353 175.594 176.094 -0.244 0.000 1.151 118 V CA 0.214 62.332 62.300 -0.304 0.000 1.119 118 V CB 1.198 32.734 31.823 -0.479 0.000 0.838 118 V HN 0.811 8.705 8.190 -0.317 0.106 0.470 119 H N -2.352 116.839 119.070 0.201 0.000 2.851 119 H HA 0.506 nan 4.556 nan 0.000 0.372 119 H C -2.490 173.033 175.328 0.327 0.000 1.158 119 H CA -2.003 54.222 56.048 0.295 0.000 1.159 119 H CB 3.693 33.530 29.762 0.126 0.000 1.757 119 H HN -0.403 7.843 8.280 -0.056 0.000 0.546 120 F N 1.992 122.099 119.950 0.261 0.000 2.399 120 F HA 0.240 nan 4.527 nan 0.000 0.334 120 F C -1.725 174.063 175.800 -0.020 0.000 1.097 120 F CA -0.294 57.688 58.000 -0.029 0.000 1.076 120 F CB 2.073 40.613 39.000 -0.766 0.000 1.162 120 F HN 0.253 8.847 8.300 0.490 0.000 0.495 121 D N 4.741 124.763 120.400 -0.631 0.000 3.136 121 D HA 0.140 nan 4.640 nan 0.000 0.254 121 D C -1.424 174.683 176.300 -0.321 0.000 1.563 121 D CA 0.426 54.232 54.000 -0.323 0.000 1.225 121 D CB 3.423 44.063 40.800 -0.267 0.000 1.079 121 D HN 0.486 8.070 8.370 -1.311 0.000 0.314 122 A N -0.930 121.603 122.820 -0.478 0.000 2.414 122 A HA 0.412 nan 4.320 nan 0.000 0.306 122 A C -2.139 175.362 177.584 -0.138 0.000 1.054 122 A CA -0.751 51.176 52.037 -0.184 0.000 0.724 122 A CB 2.986 21.920 19.000 -0.111 0.000 1.267 122 A HN -0.625 7.141 8.150 -0.639 0.000 0.418 123 S N 1.707 117.487 115.700 0.133 0.000 2.442 123 S HA 0.767 nan 4.470 nan 0.000 0.297 123 S C -0.911 173.763 174.600 0.123 0.000 1.131 123 S CA -0.588 57.734 58.200 0.202 0.000 1.092 123 S CB 1.004 64.380 63.200 0.293 0.000 0.998 123 S HN 0.280 8.714 8.310 0.207 0.000 0.478 124 V N 0.000 119.984 119.914 0.117 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 8.164 8.190 0.146 0.114 0.556