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 1kp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APADKPQVLA SFTQTSASSQ NAWLAANRNQ SAWAAYEFDW STDLcTQAPD DATA SEQUENCE NPFGFPFNTA cARHDFGYRN YKAAGSFDAN KSRIDSAFYE DMKRVcTGYT DATA SEQUENCE GEKNTAcNST AWTYYQAVKI FG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.469 177.584 -0.192 0.000 1.274 1 A CA 0.000 51.931 52.037 -0.176 0.000 0.836 1 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 2 P HA 0.469 nan 4.420 nan 0.000 0.268 2 P C 1.007 178.248 177.300 -0.098 0.000 1.205 2 P CA 0.398 63.343 63.100 -0.258 0.000 0.771 2 P CB 0.903 32.293 31.700 -0.516 0.000 0.858 3 A N 2.549 125.347 122.820 -0.036 0.000 2.070 3 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 3 A C 1.374 178.993 177.584 0.058 0.000 1.159 3 A CA 1.681 53.723 52.037 0.009 0.000 0.656 3 A CB -0.763 18.242 19.000 0.009 0.000 0.800 3 A HN 0.698 nan 8.150 nan 0.000 0.453 4 D N -0.738 119.728 120.400 0.110 0.000 2.336 4 D HA 0.003 4.641 4.640 -0.003 0.000 0.228 4 D C 1.190 177.647 176.300 0.262 0.000 1.120 4 D CA 0.278 54.379 54.000 0.168 0.000 0.839 4 D CB -0.188 40.723 40.800 0.184 0.000 0.932 4 D HN 0.484 nan 8.370 nan 0.000 0.509 5 K N 0.914 121.478 120.400 0.274 0.000 2.032 5 K HA -0.112 4.206 4.320 -0.003 0.000 0.209 5 K C -0.766 175.951 176.600 0.194 0.000 1.048 5 K CA 1.298 57.788 56.287 0.338 0.000 0.927 5 K CB -0.577 32.041 32.500 0.196 0.000 0.712 5 K HN 0.101 nan 8.250 nan 0.000 0.441 6 P HA -0.147 nan 4.420 nan 0.000 0.216 6 P C 0.728 178.073 177.300 0.074 0.000 1.150 6 P CA 1.469 64.616 63.100 0.079 0.000 0.837 6 P CB 0.069 31.813 31.700 0.074 0.000 0.786 7 Q N -1.044 118.801 119.800 0.074 0.000 2.123 7 Q HA -0.063 4.275 4.340 -0.003 0.000 0.199 7 Q C 2.100 178.083 176.000 -0.028 0.000 0.966 7 Q CA 1.035 56.863 55.803 0.042 0.000 0.845 7 Q CB -1.117 27.653 28.738 0.053 0.000 0.907 7 Q HN 0.075 nan 8.270 nan 0.000 0.439 8 V N 0.761 120.649 119.914 -0.042 0.000 2.343 8 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 8 V C 2.051 177.861 176.094 -0.474 0.000 1.051 8 V CA 1.531 63.651 62.300 -0.300 0.000 1.036 8 V CB -0.591 31.078 31.823 -0.258 0.000 0.654 8 V HN 0.325 nan 8.190 nan 0.000 0.451 9 L N 1.098 122.233 121.223 -0.146 0.000 2.046 9 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 9 L C 2.436 179.308 176.870 0.003 0.000 1.077 9 L CA 2.355 57.122 54.840 -0.122 0.000 0.747 9 L CB -1.023 40.968 42.059 -0.114 0.000 0.896 9 L HN 0.206 nan 8.230 nan 0.000 0.432 10 A N -0.813 122.044 122.820 0.062 0.000 1.933 10 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 10 A C 2.490 180.112 177.584 0.063 0.000 1.175 10 A CA 1.962 54.080 52.037 0.134 0.000 0.628 10 A CB -1.141 17.926 19.000 0.111 0.000 0.814 10 A HN 0.680 nan 8.150 nan 0.000 0.444 11 S N -1.185 114.485 115.700 -0.050 0.000 2.447 11 S HA -0.020 4.448 4.470 -0.003 0.000 0.233 11 S C 1.550 176.219 174.600 0.115 0.000 1.006 11 S CA 0.936 59.119 58.200 -0.028 0.000 0.957 11 S CB -0.737 62.394 63.200 -0.116 0.000 0.773 11 S HN 0.550 nan 8.310 nan 0.000 0.507 12 F N 2.256 122.213 119.950 0.011 0.000 2.765 12 F HA 0.151 4.675 4.527 -0.004 0.000 0.302 12 F C 1.556 177.355 175.800 -0.001 0.000 1.111 12 F CA 0.268 58.268 58.000 -0.001 0.000 1.359 12 F CB 0.350 39.309 39.000 -0.068 0.000 1.097 12 F HN 0.413 nan 8.300 nan 0.000 0.577 13 T N -3.261 111.421 114.554 0.214 0.000 3.393 13 T HA 0.200 4.548 4.350 -0.003 0.000 0.298 13 T C 0.118 174.875 174.700 0.095 0.000 1.004 13 T CA -0.471 61.717 62.100 0.146 0.000 0.956 13 T CB 0.046 69.062 68.868 0.246 0.000 1.182 13 T HN -0.185 nan 8.240 nan 0.000 0.497 14 Q N 1.613 121.464 119.800 0.085 0.000 2.318 14 Q HA 0.319 4.657 4.340 -0.003 0.000 0.222 14 Q C 1.563 177.588 176.000 0.042 0.000 1.003 14 Q CA 0.148 55.984 55.803 0.056 0.000 0.936 14 Q CB 1.279 30.051 28.738 0.056 0.000 1.204 14 Q HN 0.505 nan 8.270 nan 0.000 0.524 15 T N -3.453 111.117 114.554 0.027 0.000 3.085 15 T HA -0.005 4.343 4.350 -0.003 0.000 0.263 15 T C 0.924 175.626 174.700 0.002 0.000 1.127 15 T CA 0.350 62.458 62.100 0.013 0.000 1.103 15 T CB -0.062 68.806 68.868 -0.000 0.000 0.921 15 T HN 0.481 nan 8.240 nan 0.000 0.510 16 S N 0.616 116.324 115.700 0.014 0.000 2.593 16 S HA 0.653 5.121 4.470 -0.003 0.000 0.269 16 S C 1.730 176.341 174.600 0.019 0.000 1.334 16 S CA -0.381 57.825 58.200 0.011 0.000 1.015 16 S CB 1.145 64.358 63.200 0.021 0.000 0.912 16 S HN 0.400 nan 8.310 nan 0.000 0.541 17 A N 2.198 125.025 122.820 0.012 0.000 1.940 17 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 17 A C 2.442 180.051 177.584 0.042 0.000 1.176 17 A CA 1.966 54.016 52.037 0.022 0.000 0.631 17 A CB -1.655 17.353 19.000 0.013 0.000 0.814 17 A HN 1.322 nan 8.150 nan 0.000 0.446 18 S N -0.759 114.967 115.700 0.043 0.000 2.402 18 S HA -0.143 4.325 4.470 -0.003 0.000 0.229 18 S C 2.102 176.753 174.600 0.085 0.000 1.021 18 S CA 1.559 59.794 58.200 0.059 0.000 0.974 18 S CB -0.711 62.522 63.200 0.055 0.000 0.800 18 S HN 0.537 nan 8.310 nan 0.000 0.484 19 S N 1.434 117.187 115.700 0.087 0.000 2.355 19 S HA -0.195 4.273 4.470 -0.003 0.000 0.222 19 S C 2.182 176.862 174.600 0.133 0.000 1.031 19 S CA 1.459 59.734 58.200 0.125 0.000 0.993 19 S CB -0.689 62.575 63.200 0.106 0.000 0.859 19 S HN 0.716 nan 8.310 nan 0.000 0.453 20 Q N 0.417 120.272 119.800 0.092 0.000 2.112 20 Q HA -0.190 4.147 4.340 -0.003 0.000 0.206 20 Q C 1.671 177.762 176.000 0.153 0.000 0.987 20 Q CA 1.888 57.756 55.803 0.109 0.000 0.858 20 Q CB -0.237 28.544 28.738 0.072 0.000 0.905 20 Q HN 0.489 nan 8.270 nan 0.000 0.420 21 N N 0.065 118.825 118.700 0.101 0.000 2.216 21 N HA -0.073 4.665 4.740 -0.003 0.000 0.183 21 N C 1.496 177.034 175.510 0.046 0.000 1.017 21 N CA 1.249 54.341 53.050 0.070 0.000 0.861 21 N CB -0.408 38.111 38.487 0.054 0.000 0.986 21 N HN 0.357 nan 8.380 nan 0.000 0.428 22 A N -0.209 122.661 122.820 0.083 0.000 1.933 22 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 22 A C 2.153 179.631 177.584 -0.176 0.000 1.175 22 A CA 1.167 53.251 52.037 0.077 0.000 0.628 22 A CB -1.099 18.051 19.000 0.250 0.000 0.814 22 A HN 0.538 nan 8.150 nan 0.000 0.444 23 W N 0.531 121.578 121.300 -0.423 0.000 2.363 23 W HA -0.110 4.548 4.660 -0.004 0.000 0.296 23 W C 1.674 177.875 176.519 -0.529 0.000 1.212 23 W CA 1.701 58.551 57.345 -0.825 0.000 1.260 23 W CB -0.230 28.874 29.460 -0.594 0.000 1.131 23 W HN 0.245 nan 8.180 nan 0.000 0.530 24 L N 0.508 121.607 121.223 -0.206 0.000 2.046 24 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 24 L C 2.752 179.372 176.870 -0.416 0.000 1.077 24 L CA 1.435 56.067 54.840 -0.347 0.000 0.747 24 L CB -1.271 40.758 42.059 -0.051 0.000 0.896 24 L HN 0.103 nan 8.230 nan 0.000 0.432 25 A N -0.097 122.559 122.820 -0.274 0.000 1.902 25 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 25 A C 2.499 179.927 177.584 -0.259 0.000 1.181 25 A CA 1.761 53.682 52.037 -0.192 0.000 0.623 25 A CB -0.667 18.298 19.000 -0.059 0.000 0.818 25 A HN 0.414 nan 8.150 nan 0.000 0.443 26 A N 0.176 122.732 122.820 -0.441 0.000 1.898 26 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 26 A C 1.949 179.072 177.584 -0.767 0.000 1.181 26 A CA 1.986 53.736 52.037 -0.480 0.000 0.620 26 A CB -0.717 17.691 19.000 -0.985 0.000 0.819 26 A HN 0.614 nan 8.150 nan 0.000 0.442 27 N N 0.393 118.433 118.700 -1.100 0.000 2.166 27 N HA -0.212 4.526 4.740 -0.003 0.000 0.186 27 N C 1.643 176.681 175.510 -0.786 0.000 1.019 27 N CA 1.817 54.114 53.050 -1.256 0.000 0.856 27 N CB -0.214 37.450 38.487 -1.371 0.000 0.993 27 N HN 0.555 nan 8.380 nan 0.000 0.426 28 R N -0.611 119.571 120.500 -0.531 0.000 2.275 28 R HA 0.160 4.498 4.340 -0.003 0.000 0.199 28 R C 0.382 176.529 176.300 -0.256 0.000 0.989 28 R CA 0.780 56.683 56.100 -0.329 0.000 1.016 28 R CB -0.854 29.310 30.300 -0.227 0.000 0.918 28 R HN 0.198 nan 8.270 nan 0.000 0.473 29 N N 0.731 119.286 118.700 -0.242 0.000 2.735 29 N HA 0.075 4.813 4.740 -0.003 0.000 0.312 29 N C 0.110 175.566 175.510 -0.089 0.000 1.843 29 N CA -0.193 52.785 53.050 -0.119 0.000 0.945 29 N CB 0.386 38.862 38.487 -0.019 0.000 1.299 29 N HN 0.237 nan 8.380 nan 0.000 0.489 30 Q N -0.437 119.186 119.800 -0.296 0.000 2.181 30 Q HA -0.149 4.189 4.340 -0.003 0.000 0.205 30 Q C 2.003 178.015 176.000 0.019 0.000 0.980 30 Q CA 1.811 57.381 55.803 -0.387 0.000 0.862 30 Q CB 0.099 28.384 28.738 -0.754 0.000 0.905 30 Q HN 0.549 nan 8.270 nan 0.000 0.429 31 S N 0.697 116.394 115.700 -0.005 0.000 2.382 31 S HA -0.125 4.343 4.470 -0.003 0.000 0.228 31 S C 2.141 176.783 174.600 0.070 0.000 1.027 31 S CA 0.887 59.114 58.200 0.045 0.000 0.991 31 S CB -0.333 62.868 63.200 0.001 0.000 0.823 31 S HN 0.410 nan 8.310 nan 0.000 0.469 32 A N 0.310 123.145 122.820 0.025 0.000 2.125 32 A HA 0.046 4.364 4.320 -0.003 0.000 0.219 32 A C 1.429 178.877 177.584 -0.226 0.000 1.156 32 A CA 0.788 52.741 52.037 -0.140 0.000 0.671 32 A CB -0.882 17.959 19.000 -0.265 0.000 0.794 32 A HN 0.779 nan 8.150 nan 0.000 0.459 33 W N -1.265 120.176 121.300 0.235 0.000 3.239 33 W HA 0.497 5.155 4.660 -0.005 0.000 0.368 33 W C 1.941 178.704 176.519 0.406 0.000 1.154 33 W CA -0.002 57.584 57.345 0.402 0.000 1.860 33 W CB 0.100 29.926 29.460 0.610 0.000 1.094 33 W HN 0.316 nan 8.180 nan 0.000 0.643 34 A N 0.780 123.836 122.820 0.394 0.000 2.024 34 A HA -0.091 4.227 4.320 -0.003 0.000 0.220 34 A C 2.179 179.888 177.584 0.210 0.000 1.164 34 A CA 2.047 54.260 52.037 0.294 0.000 0.643 34 A CB -0.732 18.372 19.000 0.172 0.000 0.806 34 A HN 0.223 nan 8.150 nan 0.000 0.451 35 A N -1.797 121.129 122.820 0.178 0.000 2.070 35 A HA -0.040 4.278 4.320 -0.003 0.000 0.220 35 A C 1.851 179.359 177.584 -0.126 0.000 1.159 35 A CA 1.318 53.353 52.037 -0.004 0.000 0.656 35 A CB -0.655 18.287 19.000 -0.098 0.000 0.800 35 A HN 0.612 nan 8.150 nan 0.000 0.453 36 Y N -0.637 119.641 120.300 -0.036 0.000 2.523 36 Y HA 0.106 4.654 4.550 -0.003 0.000 0.279 36 Y C 0.553 176.209 175.900 -0.406 0.000 1.139 36 Y CA 0.494 58.409 58.100 -0.309 0.000 1.296 36 Y CB -0.027 38.056 38.460 -0.628 0.000 1.045 36 Y HN 0.406 nan 8.280 nan 0.000 0.538 37 E N 0.279 120.462 120.200 -0.029 0.000 2.199 37 E HA -0.250 4.098 4.350 -0.003 0.000 0.208 37 E C -0.929 175.664 176.600 -0.012 0.000 1.310 37 E CA 0.015 56.429 56.400 0.025 0.000 0.709 37 E CB -1.692 28.002 29.700 -0.009 0.000 1.127 37 E HN 0.242 nan 8.360 nan 0.000 0.354 38 F N 0.679 120.716 119.950 0.145 0.000 2.450 38 F HA 0.085 4.610 4.527 -0.003 0.000 0.339 38 F C 1.420 177.093 175.800 -0.211 0.000 1.146 38 F CA -0.486 57.415 58.000 -0.166 0.000 1.267 38 F CB 0.350 39.105 39.000 -0.408 0.000 1.178 38 F HN -0.089 nan 8.300 nan 0.000 0.585 39 D N 1.877 122.220 120.400 -0.095 0.000 2.336 39 D HA 0.010 4.648 4.640 -0.003 0.000 0.249 39 D C -0.326 175.933 176.300 -0.069 0.000 1.213 39 D CA -0.193 53.777 54.000 -0.049 0.000 0.870 39 D CB 0.189 40.938 40.800 -0.085 0.000 1.076 39 D HN 0.447 nan 8.370 nan 0.000 0.483 40 W N 2.737 124.196 121.300 0.265 0.000 3.325 40 W HA 0.110 4.768 4.660 -0.003 0.000 0.370 40 W C 0.942 177.602 176.519 0.236 0.000 1.169 40 W CA -0.537 57.004 57.345 0.326 0.000 1.874 40 W CB 0.045 29.654 29.460 0.248 0.000 1.076 40 W HN 0.279 nan 8.180 nan 0.000 0.684 41 S N -0.079 115.811 115.700 0.317 0.000 2.601 41 S HA 0.657 5.125 4.470 -0.003 0.000 0.271 41 S C -0.069 174.659 174.600 0.213 0.000 1.305 41 S CA -0.317 58.023 58.200 0.234 0.000 1.022 41 S CB 2.034 65.323 63.200 0.148 0.000 0.940 41 S HN -0.007 nan 8.310 nan 0.000 0.525 42 T N -0.133 114.529 114.554 0.180 0.000 2.932 42 T HA 0.405 4.753 4.350 -0.003 0.000 0.318 42 T C -1.423 173.342 174.700 0.108 0.000 1.265 42 T CA -0.582 61.607 62.100 0.149 0.000 1.036 42 T CB 1.392 70.381 68.868 0.202 0.000 1.209 42 T HN 0.757 nan 8.240 nan 0.000 0.484 43 D N 4.624 125.070 120.400 0.077 0.000 2.463 43 D HA 0.332 4.970 4.640 -0.003 0.000 0.224 43 D C 1.479 177.823 176.300 0.073 0.000 1.174 43 D CA -0.327 53.712 54.000 0.066 0.000 0.829 43 D CB -0.660 40.166 40.800 0.043 0.000 0.993 43 D HN 0.683 nan 8.370 nan 0.000 0.497 44 L N -1.414 119.866 121.223 0.095 0.000 6.780 44 L HA -0.375 3.963 4.340 -0.003 0.000 0.053 44 L C 0.626 177.560 176.870 0.107 0.000 1.778 44 L CA 1.193 56.105 54.840 0.119 0.000 1.657 44 L CB -1.381 40.756 42.059 0.130 0.000 2.738 44 L HN 0.236 nan 8.230 nan 0.000 1.065 45 c N 0.416 119.108 118.600 0.152 0.000 2.480 45 c HA 0.186 4.754 4.570 -0.003 0.000 0.317 45 c C 0.958 175.101 174.090 0.088 0.000 1.300 45 c CA -0.158 56.273 56.329 0.170 0.000 1.706 45 c CB -1.379 41.348 42.510 0.361 0.000 1.840 45 c HN 0.464 nan 8.230 nan 0.000 0.596 46 T N 2.577 117.166 114.554 0.058 0.000 2.905 46 T HA 0.016 4.364 4.350 -0.003 0.000 0.299 46 T C 0.750 175.444 174.700 -0.011 0.000 1.024 46 T CA 0.913 63.029 62.100 0.027 0.000 1.151 46 T CB 0.253 69.136 68.868 0.025 0.000 0.987 46 T HN 0.578 nan 8.240 nan 0.000 0.535 47 Q N -2.044 117.739 119.800 -0.028 0.000 2.466 47 Q HA -0.167 4.171 4.340 -0.003 0.000 0.248 47 Q C 0.227 176.159 176.000 -0.113 0.000 0.791 47 Q CA 1.056 56.821 55.803 -0.063 0.000 1.225 47 Q CB -2.178 26.525 28.738 -0.058 0.000 1.418 47 Q HN 0.958 nan 8.270 nan 0.000 0.662 48 A N 0.820 123.556 122.820 -0.141 0.000 2.272 48 A HA 0.670 4.988 4.320 -0.003 0.000 0.275 48 A C -1.778 175.635 177.584 -0.286 0.000 1.096 48 A CA -0.842 50.994 52.037 -0.335 0.000 0.822 48 A CB 0.029 18.703 19.000 -0.544 0.000 1.088 48 A HN 0.015 nan 8.150 nan 0.000 0.495 49 P HA 0.163 nan 4.420 nan 0.000 0.271 49 P C -0.768 176.598 177.300 0.110 0.000 1.233 49 P CA -0.312 62.738 63.100 -0.083 0.000 0.789 49 P CB 0.233 31.938 31.700 0.009 0.000 0.951 50 D N 0.774 121.242 120.400 0.113 0.000 2.449 50 D HA 0.014 4.652 4.640 -0.003 0.000 0.236 50 D C 0.381 176.786 176.300 0.176 0.000 1.149 50 D CA 0.806 54.867 54.000 0.102 0.000 0.878 50 D CB -0.161 40.653 40.800 0.022 0.000 1.198 50 D HN 0.247 nan 8.370 nan 0.000 0.446 51 N N 1.400 120.152 118.700 0.087 0.000 2.733 51 N HA 0.198 4.936 4.740 -0.003 0.000 0.271 51 N C -2.146 173.255 175.510 -0.181 0.000 1.720 51 N CA -1.531 51.529 53.050 0.016 0.000 0.803 51 N CB 0.862 39.403 38.487 0.089 0.000 1.208 51 N HN -0.045 nan 8.380 nan 0.000 0.498 52 P HA -0.071 nan 4.420 nan 0.000 0.216 52 P C 0.775 177.763 177.300 -0.521 0.000 1.150 52 P CA 1.273 64.070 63.100 -0.503 0.000 0.843 52 P CB -0.018 31.187 31.700 -0.824 0.000 0.787 53 F N -1.421 118.362 119.950 -0.278 0.000 2.780 53 F HA 0.291 4.816 4.527 -0.003 0.000 0.299 53 F C 1.653 177.050 175.800 -0.671 0.000 1.146 53 F CA 0.256 57.943 58.000 -0.522 0.000 1.428 53 F CB -0.582 37.934 39.000 -0.807 0.000 1.115 53 F HN -0.020 nan 8.300 nan 0.000 0.583 54 G N 0.769 109.335 108.800 -0.391 0.000 2.198 54 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.257 54 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.257 54 G C -0.024 174.627 174.900 -0.415 0.000 1.042 54 G CA -0.623 44.285 45.100 -0.319 0.000 0.791 54 G HN 0.161 nan 8.290 nan 0.000 0.502 55 F N 0.960 120.689 119.950 -0.368 0.000 2.572 55 F HA 0.352 4.877 4.527 -0.004 0.000 0.370 55 F C -0.995 174.397 175.800 -0.680 0.000 1.103 55 F CA -1.614 56.017 58.000 -0.616 0.000 1.286 55 F CB 0.543 38.897 39.000 -1.077 0.000 1.105 55 F HN -0.006 nan 8.300 nan 0.000 0.583 56 P HA 0.126 nan 4.420 nan 0.000 0.262 56 P C -0.242 177.174 177.300 0.193 0.000 1.620 56 P CA -0.044 63.065 63.100 0.014 0.000 1.089 56 P CB 0.002 31.767 31.700 0.108 0.000 1.601 57 F N 1.250 121.289 119.950 0.148 0.000 2.664 57 F HA 0.154 4.679 4.527 -0.003 0.000 0.303 57 F C 1.673 177.597 175.800 0.207 0.000 1.092 57 F CA -0.495 57.596 58.000 0.153 0.000 1.305 57 F CB -0.801 38.257 39.000 0.096 0.000 1.054 57 F HN 0.141 nan 8.300 nan 0.000 0.565 58 N N 0.143 119.044 118.700 0.334 0.000 2.120 58 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 58 N C 1.901 177.567 175.510 0.259 0.000 1.024 58 N CA 1.788 54.999 53.050 0.269 0.000 0.852 58 N CB -0.550 38.054 38.487 0.195 0.000 1.003 58 N HN 0.129 nan 8.380 nan 0.000 0.424 59 T N 0.765 115.471 114.554 0.254 0.000 2.821 59 T HA 0.004 4.352 4.350 -0.003 0.000 0.267 59 T C 1.945 176.778 174.700 0.222 0.000 1.046 59 T CA 1.153 63.405 62.100 0.254 0.000 1.139 59 T CB -0.290 68.721 68.868 0.238 0.000 0.871 59 T HN 0.321 nan 8.240 nan 0.000 0.454 60 A N 0.755 123.722 122.820 0.245 0.000 1.908 60 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 60 A C 2.678 180.419 177.584 0.260 0.000 1.181 60 A CA 1.624 53.818 52.037 0.262 0.000 0.627 60 A CB -1.359 17.820 19.000 0.299 0.000 0.818 60 A HN 0.634 nan 8.150 nan 0.000 0.445 61 c N -1.041 117.730 118.600 0.285 0.000 2.425 61 c HA 0.045 4.613 4.570 -0.003 0.000 0.277 61 c C 3.295 177.380 174.090 -0.009 0.000 1.280 61 c CA 0.702 57.058 56.329 0.045 0.000 1.744 61 c CB -1.429 41.182 42.510 0.169 0.000 1.989 61 c HN 0.706 nan 8.230 nan 0.000 0.491 62 A N 0.410 123.287 122.820 0.094 0.000 1.902 62 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 62 A C 2.260 179.820 177.584 -0.040 0.000 1.181 62 A CA 1.813 53.940 52.037 0.149 0.000 0.623 62 A CB -0.583 18.629 19.000 0.353 0.000 0.818 62 A HN 0.647 nan 8.150 nan 0.000 0.443 63 R N -1.582 118.661 120.500 -0.428 0.000 2.115 63 R HA -0.128 4.210 4.340 -0.003 0.000 0.226 63 R C 2.199 178.259 176.300 -0.400 0.000 1.100 63 R CA 1.250 56.748 56.100 -1.004 0.000 0.980 63 R CB -0.455 29.046 30.300 -1.331 0.000 0.875 63 R HN 0.785 nan 8.270 nan 0.000 0.445 64 H N 0.451 119.296 119.070 -0.375 0.000 2.353 64 H HA -0.121 4.434 4.556 -0.003 0.000 0.300 64 H C 0.925 176.061 175.328 -0.320 0.000 1.090 64 H CA 1.901 57.698 56.048 -0.418 0.000 1.327 64 H CB 0.201 29.422 29.762 -0.902 0.000 1.383 64 H HN 0.271 nan 8.280 nan 0.000 0.508 65 D N 0.208 120.471 120.400 -0.228 0.000 2.144 65 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 65 D C 2.074 178.362 176.300 -0.019 0.000 0.984 65 D CA 0.702 54.622 54.000 -0.134 0.000 0.834 65 D CB -0.716 40.080 40.800 -0.007 0.000 0.955 65 D HN 0.340 nan 8.370 nan 0.000 0.465 66 F N 1.571 121.452 119.950 -0.115 0.000 2.126 66 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 66 F C 2.267 178.013 175.800 -0.089 0.000 1.096 66 F CA 2.022 59.965 58.000 -0.095 0.000 1.255 66 F CB -0.352 38.603 39.000 -0.075 0.000 0.997 66 F HN -0.041 nan 8.300 nan 0.000 0.479 67 G N -1.257 107.584 108.800 0.069 0.000 2.404 67 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.215 67 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.215 67 G C 1.586 176.648 174.900 0.269 0.000 1.174 67 G CA 0.882 46.090 45.100 0.180 0.000 0.780 67 G HN 0.496 nan 8.290 nan 0.000 0.537 68 Y N 0.667 120.929 120.300 -0.065 0.000 2.097 68 Y HA -0.144 4.404 4.550 -0.003 0.000 0.282 68 Y C 3.321 179.205 175.900 -0.027 0.000 1.152 68 Y CA 1.295 59.433 58.100 0.063 0.000 1.136 68 Y CB 0.001 38.409 38.460 -0.086 0.000 0.975 68 Y HN 0.058 nan 8.280 nan 0.000 0.498 69 R N -0.081 120.439 120.500 0.035 0.000 2.092 69 R HA -0.126 4.212 4.340 -0.003 0.000 0.231 69 R C 1.836 178.050 176.300 -0.143 0.000 1.119 69 R CA 1.305 57.360 56.100 -0.074 0.000 0.970 69 R CB -0.236 30.014 30.300 -0.084 0.000 0.864 69 R HN 0.409 nan 8.270 nan 0.000 0.440 70 N N -0.283 118.253 118.700 -0.273 0.000 2.300 70 N HA -0.102 4.636 4.740 -0.003 0.000 0.179 70 N C 1.407 176.747 175.510 -0.285 0.000 1.016 70 N CA 1.083 53.915 53.050 -0.363 0.000 0.876 70 N CB 0.010 38.065 38.487 -0.720 0.000 0.979 70 N HN 0.234 nan 8.380 nan 0.000 0.432 71 Y N 1.667 121.930 120.300 -0.061 0.000 2.314 71 Y HA 0.028 4.576 4.550 -0.004 0.000 0.293 71 Y C 2.359 178.287 175.900 0.047 0.000 1.129 71 Y CA 0.894 59.005 58.100 0.018 0.000 1.201 71 Y CB 0.081 38.572 38.460 0.051 0.000 0.999 71 Y HN -0.074 nan 8.280 nan 0.000 0.541 72 K N -0.255 120.223 120.400 0.129 0.000 2.057 72 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 72 K C 2.302 178.887 176.600 -0.026 0.000 1.049 72 K CA 1.194 57.471 56.287 -0.017 0.000 0.931 72 K CB -0.303 32.070 32.500 -0.211 0.000 0.714 72 K HN 0.253 nan 8.250 nan 0.000 0.440 73 A N 0.865 123.655 122.820 -0.051 0.000 2.015 73 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 73 A C 2.154 179.716 177.584 -0.037 0.000 1.163 73 A CA 1.661 53.666 52.037 -0.053 0.000 0.646 73 A CB -0.412 18.545 19.000 -0.072 0.000 0.806 73 A HN 0.338 nan 8.150 nan 0.000 0.448 74 A N -1.851 120.950 122.820 -0.033 0.000 2.123 74 A HA 0.403 4.721 4.320 -0.003 0.000 0.214 74 A C 1.798 179.401 177.584 0.032 0.000 1.152 74 A CA 1.251 53.278 52.037 -0.016 0.000 0.728 74 A CB -0.735 18.230 19.000 -0.057 0.000 0.814 74 A HN 1.848 nan 8.150 nan 0.000 0.464 75 G N -0.672 108.160 108.800 0.052 0.000 2.132 75 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.228 75 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.228 75 G C 0.381 175.335 174.900 0.090 0.000 1.000 75 G CA 0.771 45.904 45.100 0.055 0.000 0.693 75 G HN 1.647 nan 8.290 nan 0.000 0.515 76 S N -1.264 114.530 115.700 0.157 0.000 2.901 76 S HA 0.474 4.942 4.470 -0.003 0.000 0.248 76 S C 0.898 175.589 174.600 0.151 0.000 1.021 76 S CA 0.422 58.712 58.200 0.150 0.000 1.090 76 S CB -0.008 63.296 63.200 0.174 0.000 1.039 76 S HN 0.775 nan 8.310 nan 0.000 0.514 77 F N 3.097 123.046 119.950 -0.002 0.000 2.102 77 F HA -0.039 4.487 4.527 -0.003 0.000 0.298 77 F C 1.610 177.308 175.800 -0.170 0.000 1.105 77 F CA 1.833 59.773 58.000 -0.101 0.000 1.239 77 F CB -0.260 38.657 39.000 -0.139 0.000 0.991 77 F HN 0.217 nan 8.300 nan 0.000 0.474 78 D N 0.523 120.848 120.400 -0.125 0.000 2.123 78 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 78 D C 2.326 178.460 176.300 -0.277 0.000 0.992 78 D CA 1.629 55.492 54.000 -0.228 0.000 0.833 78 D CB -0.740 40.024 40.800 -0.060 0.000 0.954 78 D HN 0.385 nan 8.370 nan 0.000 0.455 79 A N 0.345 123.046 122.820 -0.199 0.000 2.067 79 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 79 A C 1.754 179.173 177.584 -0.275 0.000 1.158 79 A CA 1.035 52.961 52.037 -0.184 0.000 0.661 79 A CB -0.123 18.810 19.000 -0.112 0.000 0.801 79 A HN 0.186 nan 8.150 nan 0.000 0.452 80 N N -1.349 117.094 118.700 -0.428 0.000 2.197 80 N HA 0.017 4.755 4.740 -0.003 0.000 0.201 80 N C 1.379 176.576 175.510 -0.521 0.000 1.148 80 N CA 0.219 52.944 53.050 -0.541 0.000 0.883 80 N CB 0.266 38.145 38.487 -1.014 0.000 1.012 80 N HN 0.554 nan 8.380 nan 0.000 0.507 81 K N 1.894 121.908 120.400 -0.643 0.000 2.044 81 K HA -0.162 4.156 4.320 -0.003 0.000 0.210 81 K C 2.133 178.581 176.600 -0.254 0.000 1.049 81 K CA 2.005 57.896 56.287 -0.660 0.000 0.927 81 K CB 0.023 31.978 32.500 -0.909 0.000 0.713 81 K HN 0.113 nan 8.250 nan 0.000 0.443 82 S N 0.273 115.852 115.700 -0.202 0.000 2.402 82 S HA -0.170 4.298 4.470 -0.003 0.000 0.229 82 S C 2.089 176.694 174.600 0.009 0.000 1.021 82 S CA 1.019 59.185 58.200 -0.057 0.000 0.974 82 S CB -0.291 62.873 63.200 -0.060 0.000 0.800 82 S HN 0.384 nan 8.310 nan 0.000 0.484 83 R N 0.795 121.262 120.500 -0.056 0.000 2.075 83 R HA 0.100 4.438 4.340 -0.003 0.000 0.232 83 R C 2.224 178.555 176.300 0.051 0.000 1.126 83 R CA 1.592 57.682 56.100 -0.016 0.000 0.963 83 R CB -0.421 29.834 30.300 -0.074 0.000 0.858 83 R HN 0.527 nan 8.270 nan 0.000 0.435 84 I N 0.994 121.585 120.570 0.035 0.000 2.252 84 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 84 I C 1.610 177.936 176.117 0.348 0.000 1.102 84 I CA 1.199 62.588 61.300 0.149 0.000 1.385 84 I CB -0.285 37.792 38.000 0.128 0.000 1.064 84 I HN 0.146 nan 8.210 nan 0.000 0.414 85 D N 0.529 121.159 120.400 0.383 0.000 2.117 85 D HA -0.132 4.505 4.640 -0.003 0.000 0.197 85 D C 2.415 179.025 176.300 0.516 0.000 0.987 85 D CA 1.350 55.661 54.000 0.519 0.000 0.829 85 D CB -0.193 40.840 40.800 0.388 0.000 0.961 85 D HN 0.170 nan 8.370 nan 0.000 0.460 86 S N 0.349 116.255 115.700 0.343 0.000 2.382 86 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 86 S C 2.075 176.748 174.600 0.122 0.000 1.027 86 S CA 1.002 59.305 58.200 0.172 0.000 0.991 86 S CB -0.161 63.098 63.200 0.098 0.000 0.823 86 S HN 0.364 nan 8.310 nan 0.000 0.469 87 A N 1.035 123.945 122.820 0.150 0.000 1.969 87 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 87 A C 1.835 179.510 177.584 0.152 0.000 1.169 87 A CA 1.092 53.192 52.037 0.104 0.000 0.635 87 A CB -0.740 18.313 19.000 0.087 0.000 0.810 87 A HN 0.469 nan 8.150 nan 0.000 0.445 88 F N -0.462 119.527 119.950 0.064 0.000 2.095 88 F HA -0.191 4.334 4.527 -0.002 0.000 0.298 88 F C 2.090 177.887 175.800 -0.006 0.000 1.104 88 F CA 1.514 59.521 58.000 0.011 0.000 1.232 88 F CB -0.987 37.985 39.000 -0.047 0.000 0.987 88 F HN 0.398 nan 8.300 nan 0.000 0.475 89 Y N 1.754 121.917 120.300 -0.229 0.000 2.128 89 Y HA -0.192 4.356 4.550 -0.004 0.000 0.284 89 Y C 2.388 178.095 175.900 -0.322 0.000 1.154 89 Y CA 2.135 59.966 58.100 -0.448 0.000 1.149 89 Y CB -0.754 37.302 38.460 -0.674 0.000 0.976 89 Y HN 0.117 nan 8.280 nan 0.000 0.505 90 E N 0.095 120.134 120.200 -0.269 0.000 2.077 90 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 90 E C 1.847 178.330 176.600 -0.195 0.000 0.989 90 E CA 1.444 57.676 56.400 -0.280 0.000 0.800 90 E CB -0.405 29.202 29.700 -0.155 0.000 0.746 90 E HN 0.547 nan 8.360 nan 0.000 0.452 91 D N 0.385 120.719 120.400 -0.109 0.000 2.104 91 D HA -0.118 4.520 4.640 -0.003 0.000 0.194 91 D C 2.064 178.295 176.300 -0.116 0.000 0.994 91 D CA 1.006 54.971 54.000 -0.060 0.000 0.830 91 D CB -0.236 40.583 40.800 0.031 0.000 0.959 91 D HN 0.169 nan 8.370 nan 0.000 0.452 92 M N 0.187 119.622 119.600 -0.275 0.000 2.117 92 M HA -0.145 4.333 4.480 -0.003 0.000 0.262 92 M C 2.049 178.193 176.300 -0.260 0.000 1.065 92 M CA 1.319 56.353 55.300 -0.444 0.000 1.114 92 M CB -0.171 31.867 32.600 -0.938 0.000 1.361 92 M HN -0.077 nan 8.290 nan 0.000 0.408 93 K N -0.132 120.075 120.400 -0.322 0.000 2.147 93 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 93 K C 2.005 178.527 176.600 -0.131 0.000 1.049 93 K CA 1.088 57.221 56.287 -0.257 0.000 0.936 93 K CB -0.162 32.096 32.500 -0.403 0.000 0.722 93 K HN 0.337 nan 8.250 nan 0.000 0.446 94 R N 0.462 120.898 120.500 -0.106 0.000 2.120 94 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 94 R C 2.217 178.529 176.300 0.019 0.000 1.123 94 R CA 0.897 56.972 56.100 -0.041 0.000 0.975 94 R CB -0.271 30.012 30.300 -0.029 0.000 0.866 94 R HN 0.012 nan 8.270 nan 0.000 0.446 95 V N 0.144 120.102 119.914 0.074 0.000 2.295 95 V HA -0.303 3.815 4.120 -0.003 0.000 0.246 95 V C 2.317 178.534 176.094 0.205 0.000 1.049 95 V CA 1.603 64.011 62.300 0.181 0.000 1.024 95 V CB -0.375 31.663 31.823 0.359 0.000 0.648 95 V HN 0.468 nan 8.190 nan 0.000 0.447 96 c N -0.226 118.469 118.600 0.160 0.000 2.419 96 c HA -0.120 4.448 4.570 -0.003 0.000 0.283 96 c C 2.871 177.040 174.090 0.131 0.000 1.373 96 c CA 1.321 57.740 56.329 0.151 0.000 1.781 96 c CB -1.441 41.057 42.510 -0.019 0.000 1.886 96 c HN 0.620 nan 8.230 nan 0.000 0.520 97 T N 0.666 115.248 114.554 0.047 0.000 2.849 97 T HA -0.087 4.261 4.350 -0.003 0.000 0.270 97 T C 1.852 176.546 174.700 -0.010 0.000 1.066 97 T CA 1.709 63.813 62.100 0.007 0.000 1.130 97 T CB -0.364 68.493 68.868 -0.018 0.000 0.864 97 T HN 0.707 nan 8.240 nan 0.000 0.481 98 G N -0.595 108.174 108.800 -0.051 0.000 2.848 98 G HA2 0.102 4.060 3.960 -0.003 0.000 0.208 98 G HA3 0.102 4.060 3.960 -0.003 0.000 0.208 98 G C -0.120 174.583 174.900 -0.327 0.000 1.152 98 G CA -0.031 44.949 45.100 -0.200 0.000 0.789 98 G HN 0.438 nan 8.290 nan 0.000 0.531 99 Y N -0.969 119.333 120.300 0.003 0.000 2.446 99 Y HA 0.630 5.178 4.550 -0.004 0.000 0.338 99 Y C 0.584 176.477 175.900 -0.012 0.000 1.055 99 Y CA -0.720 57.387 58.100 0.011 0.000 1.101 99 Y CB 2.232 40.711 38.460 0.031 0.000 1.221 99 Y HN -0.073 nan 8.280 nan 0.000 0.460 100 T N 0.194 114.832 114.554 0.140 0.000 2.773 100 T HA 0.676 5.024 4.350 -0.003 0.000 0.278 100 T C 0.350 175.083 174.700 0.054 0.000 1.011 100 T CA 0.231 62.372 62.100 0.068 0.000 1.014 100 T CB 0.820 69.706 68.868 0.030 0.000 1.293 100 T HN 1.204 nan 8.240 nan 0.000 0.554 101 G N 1.161 109.975 108.800 0.022 0.000 2.578 101 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.275 101 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.275 101 G C 0.627 175.526 174.900 -0.001 0.000 1.271 101 G CA 1.018 46.123 45.100 0.008 0.000 0.941 101 G HN 0.924 nan 8.290 nan 0.000 0.564 102 E N -0.548 119.643 120.200 -0.015 0.000 2.147 102 E HA -0.203 4.145 4.350 -0.003 0.000 0.199 102 E C 2.503 179.070 176.600 -0.054 0.000 1.005 102 E CA 1.661 58.038 56.400 -0.038 0.000 0.810 102 E CB -0.091 29.578 29.700 -0.051 0.000 0.736 102 E HN 0.358 nan 8.360 nan 0.000 0.460 103 K N 0.470 120.853 120.400 -0.029 0.000 2.148 103 K HA -0.124 4.194 4.320 -0.003 0.000 0.204 103 K C 1.826 178.387 176.600 -0.066 0.000 1.050 103 K CA 0.662 56.929 56.287 -0.034 0.000 0.942 103 K CB -0.431 32.109 32.500 0.067 0.000 0.724 103 K HN 0.258 nan 8.250 nan 0.000 0.446 104 N N 0.639 119.336 118.700 -0.004 0.000 2.120 104 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 104 N C 1.154 176.609 175.510 -0.092 0.000 1.024 104 N CA 1.627 54.660 53.050 -0.028 0.000 0.852 104 N CB 0.152 38.648 38.487 0.016 0.000 1.003 104 N HN 0.075 nan 8.380 nan 0.000 0.424 105 T N 0.684 115.199 114.554 -0.064 0.000 2.788 105 T HA -0.006 4.342 4.350 -0.003 0.000 0.268 105 T C 2.010 176.674 174.700 -0.060 0.000 1.044 105 T CA 1.268 63.334 62.100 -0.057 0.000 1.139 105 T CB -0.348 68.496 68.868 -0.040 0.000 0.867 105 T HN 0.410 nan 8.240 nan 0.000 0.454 106 A N 0.409 123.185 122.820 -0.074 0.000 1.930 106 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 106 A C 2.697 180.233 177.584 -0.080 0.000 1.175 106 A CA 1.331 53.374 52.037 0.010 0.000 0.627 106 A CB -1.387 17.584 19.000 -0.048 0.000 0.815 106 A HN 0.609 nan 8.150 nan 0.000 0.443 107 c N 0.047 118.308 118.600 -0.565 0.000 2.432 107 c HA -0.114 4.454 4.570 -0.003 0.000 0.277 107 c C 2.616 176.499 174.090 -0.344 0.000 1.249 107 c CA 1.484 57.124 56.329 -1.149 0.000 1.725 107 c CB -1.480 40.302 42.510 -1.214 0.000 2.028 107 c HN 0.641 nan 8.230 nan 0.000 0.477 108 N N 0.441 119.039 118.700 -0.169 0.000 2.166 108 N HA -0.111 4.627 4.740 -0.003 0.000 0.186 108 N C 2.004 177.575 175.510 0.102 0.000 1.019 108 N CA 1.575 54.615 53.050 -0.017 0.000 0.856 108 N CB -0.648 37.829 38.487 -0.016 0.000 0.993 108 N HN 0.586 nan 8.380 nan 0.000 0.426 109 S N -0.091 115.657 115.700 0.081 0.000 2.368 109 S HA -0.071 4.397 4.470 -0.003 0.000 0.224 109 S C 1.808 176.573 174.600 0.275 0.000 1.029 109 S CA 1.500 59.797 58.200 0.162 0.000 0.988 109 S CB -0.290 62.983 63.200 0.121 0.000 0.838 109 S HN 0.352 nan 8.310 nan 0.000 0.462 110 T N 1.845 116.540 114.554 0.234 0.000 2.821 110 T HA 0.087 4.435 4.350 -0.003 0.000 0.267 110 T C 2.050 176.882 174.700 0.218 0.000 1.046 110 T CA 1.145 63.417 62.100 0.286 0.000 1.139 110 T CB -0.559 68.514 68.868 0.343 0.000 0.871 110 T HN 0.488 nan 8.240 nan 0.000 0.454 111 A N 0.514 123.411 122.820 0.128 0.000 1.902 111 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 111 A C 2.054 179.708 177.584 0.117 0.000 1.181 111 A CA 1.424 53.410 52.037 -0.084 0.000 0.623 111 A CB -1.130 17.786 19.000 -0.140 0.000 0.818 111 A HN 0.736 nan 8.150 nan 0.000 0.443 112 W N 1.131 122.472 121.300 0.068 0.000 2.363 112 W HA -0.139 4.519 4.660 -0.002 0.000 0.296 112 W C 1.990 178.525 176.519 0.027 0.000 1.212 112 W CA 2.211 59.539 57.345 -0.028 0.000 1.260 112 W CB -0.284 29.184 29.460 0.014 0.000 1.131 112 W HN 0.259 nan 8.180 nan 0.000 0.530 113 T N 0.071 114.809 114.554 0.306 0.000 2.777 113 T HA -0.238 4.110 4.350 -0.003 0.000 0.266 113 T C 1.365 176.110 174.700 0.075 0.000 1.040 113 T CA 1.674 63.870 62.100 0.160 0.000 1.141 113 T CB -0.692 68.401 68.868 0.374 0.000 0.868 113 T HN 0.086 nan 8.240 nan 0.000 0.444 114 Y N 0.264 120.524 120.300 -0.066 0.000 2.181 114 Y HA -0.089 4.460 4.550 -0.003 0.000 0.288 114 Y C 2.204 178.002 175.900 -0.168 0.000 1.146 114 Y CA 0.371 58.418 58.100 -0.089 0.000 1.164 114 Y CB -0.937 37.426 38.460 -0.160 0.000 0.982 114 Y HN 0.353 nan 8.280 nan 0.000 0.515 115 Y N 0.507 120.619 120.300 -0.313 0.000 2.145 115 Y HA -0.300 4.248 4.550 -0.003 0.000 0.286 115 Y C 2.411 178.067 175.900 -0.408 0.000 1.145 115 Y CA 1.610 59.453 58.100 -0.428 0.000 1.148 115 Y CB -0.146 37.845 38.460 -0.782 0.000 0.981 115 Y HN 0.011 nan 8.280 nan 0.000 0.507 116 Q N 0.468 119.808 119.800 -0.767 0.000 2.135 116 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 116 Q C 2.513 178.239 176.000 -0.458 0.000 0.981 116 Q CA 1.461 56.775 55.803 -0.816 0.000 0.856 116 Q CB -0.828 27.280 28.738 -1.050 0.000 0.902 116 Q HN 0.668 nan 8.270 nan 0.000 0.425 117 A N 0.596 123.263 122.820 -0.254 0.000 1.902 117 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 117 A C 2.257 179.851 177.584 0.018 0.000 1.181 117 A CA 1.895 53.921 52.037 -0.019 0.000 0.623 117 A CB -0.703 18.281 19.000 -0.026 0.000 0.818 117 A HN 0.305 nan 8.150 nan 0.000 0.443 118 V N -1.774 118.106 119.914 -0.057 0.000 2.719 118 V HA -0.084 4.034 4.120 -0.003 0.000 0.252 118 V C 2.128 178.213 176.094 -0.015 0.000 1.065 118 V CA 2.206 64.530 62.300 0.040 0.000 1.086 118 V CB -0.777 31.081 31.823 0.059 0.000 0.700 118 V HN 0.556 nan 8.190 nan 0.000 0.467 119 K N 0.534 120.777 120.400 -0.263 0.000 2.097 119 K HA -0.022 4.296 4.320 -0.003 0.000 0.205 119 K C 1.964 178.404 176.600 -0.268 0.000 1.050 119 K CA 2.200 58.289 56.287 -0.330 0.000 0.938 119 K CB -0.223 31.880 32.500 -0.662 0.000 0.718 119 K HN 0.607 nan 8.250 nan 0.000 0.442 120 I N -0.764 119.602 120.570 -0.341 0.000 2.731 120 I HA -0.055 4.113 4.170 -0.003 0.000 0.260 120 I C 0.945 176.706 176.117 -0.594 0.000 1.138 120 I CA 0.556 61.545 61.300 -0.519 0.000 1.461 120 I CB 0.211 37.760 38.000 -0.752 0.000 1.128 120 I HN 0.019 nan 8.210 nan 0.000 0.438 121 F N 0.831 120.754 119.950 -0.045 0.000 2.682 121 F HA 0.382 4.907 4.527 -0.004 0.000 0.308 121 F C 1.623 177.455 175.800 0.053 0.000 1.093 121 F CA -0.551 57.446 58.000 -0.006 0.000 1.244 121 F CB -0.320 38.666 39.000 -0.023 0.000 1.052 121 F HN -0.127 nan 8.300 nan 0.000 0.573 122 G N 0.000 108.937 108.800 0.228 0.000 5.446 122 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 122 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 122 G CA 0.000 45.321 45.100 0.369 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925