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 1eos_1_B 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.189 122.399 120.200 0.016 0.000 2.289 2 E HA 0.344 4.731 4.350 0.062 0.000 0.278 2 E C 0.669 177.286 176.600 0.028 0.000 1.032 2 E CA 0.198 56.610 56.400 0.020 0.000 0.854 2 E CB 0.722 30.432 29.700 0.018 0.000 1.046 2 E HN 0.708 nan 8.360 nan 0.000 0.409 3 T N 1.445 116.019 114.554 0.032 0.000 2.860 3 T HA 0.260 4.648 4.350 0.062 0.000 0.299 3 T C 1.248 175.980 174.700 0.053 0.000 1.045 3 T CA -0.150 61.973 62.100 0.037 0.000 1.071 3 T CB 1.506 70.396 68.868 0.036 0.000 0.985 3 T HN 0.531 nan 8.240 nan 0.000 0.537 4 A N 1.541 124.394 122.820 0.056 0.000 1.940 4 A HA 0.149 4.507 4.320 0.062 0.000 0.219 4 A C 2.621 180.275 177.584 0.116 0.000 1.176 4 A CA 1.743 53.829 52.037 0.081 0.000 0.631 4 A CB -1.464 17.574 19.000 0.064 0.000 0.814 4 A HN 1.230 nan 8.150 nan 0.000 0.446 5 A N -0.345 122.525 122.820 0.084 0.000 1.930 5 A HA 0.242 4.599 4.320 0.062 0.000 0.217 5 A C 2.448 180.121 177.584 0.148 0.000 1.175 5 A CA 1.805 53.902 52.037 0.100 0.000 0.627 5 A CB -0.823 18.204 19.000 0.044 0.000 0.815 5 A HN 0.985 nan 8.150 nan 0.000 0.443 6 A N -0.098 122.782 122.820 0.101 0.000 1.929 6 A HA -0.098 4.260 4.320 0.062 0.000 0.216 6 A C 2.090 179.723 177.584 0.082 0.000 1.176 6 A CA 1.846 53.933 52.037 0.084 0.000 0.628 6 A CB -0.396 18.635 19.000 0.051 0.000 0.816 6 A HN 0.543 nan 8.150 nan 0.000 0.444 7 K N -1.358 119.094 120.400 0.087 0.000 2.097 7 K HA -0.155 4.202 4.320 0.062 0.000 0.206 7 K C 1.736 178.369 176.600 0.054 0.000 1.049 7 K CA 1.612 57.932 56.287 0.055 0.000 0.933 7 K CB -0.350 32.190 32.500 0.067 0.000 0.717 7 K HN 0.383 nan 8.250 nan 0.000 0.442 8 F N 2.130 122.107 119.950 0.046 0.000 2.102 8 F HA -0.145 4.413 4.527 0.051 0.000 0.298 8 F C 1.750 177.596 175.800 0.077 0.000 1.105 8 F CA 1.775 59.847 58.000 0.121 0.000 1.239 8 F CB -0.018 39.065 39.000 0.137 0.000 0.991 8 F HN 0.124 nan 8.300 nan 0.000 0.474 9 E N -0.146 120.127 120.200 0.123 0.000 2.106 9 E HA -0.240 4.148 4.350 0.062 0.000 0.192 9 E C 2.307 178.864 176.600 -0.070 0.000 0.984 9 E CA 1.055 57.473 56.400 0.030 0.000 0.806 9 E CB -0.284 29.482 29.700 0.109 0.000 0.750 9 E HN 0.402 nan 8.360 nan 0.000 0.458 10 R N 1.119 121.578 120.500 -0.068 0.000 2.073 10 R HA -0.177 4.200 4.340 0.062 0.000 0.234 10 R C 2.164 178.366 176.300 -0.163 0.000 1.134 10 R CA 1.668 57.719 56.100 -0.082 0.000 0.952 10 R CB 0.052 30.316 30.300 -0.061 0.000 0.850 10 R HN 0.182 nan 8.270 nan 0.000 0.433 11 Q N -1.513 118.072 119.800 -0.359 0.000 2.245 11 Q HA -0.083 4.294 4.340 0.062 0.000 0.201 11 Q C 1.205 176.627 176.000 -0.963 0.000 0.955 11 Q CA 0.880 56.285 55.803 -0.662 0.000 0.870 11 Q CB 0.371 28.537 28.738 -0.953 0.000 0.945 11 Q HN 0.602 nan 8.270 nan 0.000 0.461 12 H N -1.866 116.891 119.070 -0.522 0.000 3.058 12 H HA 0.240 4.837 4.556 0.069 0.000 0.258 12 H C 0.256 175.403 175.328 -0.302 0.000 1.015 12 H CA 0.066 55.729 56.048 -0.642 0.000 1.210 12 H CB 0.822 29.973 29.762 -1.018 0.000 1.481 12 H HN 0.093 nan 8.280 nan 0.000 0.492 13 M N 1.555 121.108 119.600 -0.079 0.000 2.157 13 M HA 0.207 4.724 4.480 0.062 0.000 0.354 13 M C -0.549 175.809 176.300 0.097 0.000 1.170 13 M CA -0.125 55.193 55.300 0.030 0.000 1.060 13 M CB 1.397 34.024 32.600 0.046 0.000 1.615 13 M HN 0.001 nan 8.290 nan 0.000 0.460 14 D N 1.114 121.578 120.400 0.107 0.000 2.586 14 D HA 0.277 4.954 4.640 0.062 0.000 0.254 14 D C 0.050 176.459 176.300 0.181 0.000 1.248 14 D CA -0.068 54.011 54.000 0.131 0.000 0.843 14 D CB 0.730 41.624 40.800 0.157 0.000 1.332 14 D HN 0.429 nan 8.370 nan 0.000 0.523 15 S N -0.335 115.438 115.700 0.121 0.000 2.555 15 S HA -0.109 4.398 4.470 0.062 0.000 0.230 15 S C 2.067 176.723 174.600 0.094 0.000 0.978 15 S CA 0.707 58.976 58.200 0.115 0.000 0.934 15 S CB -0.027 63.222 63.200 0.082 0.000 0.766 15 S HN 0.567 nan 8.310 nan 0.000 0.533 16 S N 2.452 118.202 115.700 0.084 0.000 2.348 16 S HA -0.121 4.387 4.470 0.062 0.000 0.221 16 S C 1.324 175.942 174.600 0.030 0.000 1.033 16 S CA 1.203 59.432 58.200 0.049 0.000 1.010 16 S CB -1.324 61.898 63.200 0.037 0.000 0.891 16 S HN 0.614 nan 8.310 nan 0.000 0.442 17 T N -0.071 114.501 114.554 0.030 0.000 2.874 17 T HA 0.579 4.966 4.350 0.062 0.000 0.281 17 T C 1.093 175.711 174.700 -0.136 0.000 0.994 17 T CA -0.194 61.852 62.100 -0.090 0.000 1.015 17 T CB 1.536 70.281 68.868 -0.205 0.000 1.028 17 T HN 0.384 nan 8.240 nan 0.000 0.523 18 S N -0.197 115.379 115.700 -0.206 0.000 2.483 18 S HA 0.562 5.070 4.470 0.062 0.000 0.221 18 S C 0.759 175.173 174.600 -0.311 0.000 1.030 18 S CA -0.106 57.998 58.200 -0.159 0.000 0.925 18 S CB -0.168 62.976 63.200 -0.094 0.000 0.795 18 S HN 1.250 nan 8.310 nan 0.000 0.511 19 A N 0.686 123.173 122.820 -0.554 0.000 2.567 19 A HA 0.853 5.210 4.320 0.062 0.000 0.289 19 A C -0.819 176.250 177.584 -0.860 0.000 1.177 19 A CA -0.541 51.145 52.037 -0.584 0.000 0.694 19 A CB 0.264 19.101 19.000 -0.271 0.000 1.292 19 A HN 0.806 nan 8.150 nan 0.000 0.425 20 A N 0.719 123.154 122.820 -0.642 0.000 2.484 20 A HA 0.477 4.835 4.320 0.062 0.000 0.268 20 A C 1.219 178.464 177.584 -0.566 0.000 1.114 20 A CA 0.532 52.050 52.037 -0.865 0.000 0.780 20 A CB -0.630 18.105 19.000 -0.442 0.000 1.061 20 A HN 1.194 nan 8.150 nan 0.000 0.505 21 S N 1.791 117.159 115.700 -0.552 0.000 2.377 21 S HA -0.141 4.366 4.470 0.062 0.000 0.224 21 S C 1.295 175.860 174.600 -0.058 0.000 1.042 21 S CA 1.798 59.909 58.200 -0.149 0.000 1.086 21 S CB -0.418 62.823 63.200 0.068 0.000 0.995 21 S HN 1.287 nan 8.310 nan 0.000 0.428 22 S N -1.008 114.711 115.700 0.032 0.000 2.851 22 S HA 0.513 5.020 4.470 0.062 0.000 0.313 22 S C 0.426 175.068 174.600 0.071 0.000 1.163 22 S CA -0.619 57.602 58.200 0.036 0.000 0.850 22 S CB 1.460 64.685 63.200 0.042 0.000 1.245 22 S HN 0.039 nan 8.310 nan 0.000 0.558 23 S N 0.716 116.451 115.700 0.058 0.000 2.561 23 S HA 0.161 4.668 4.470 0.062 0.000 0.225 23 S C 1.022 175.678 174.600 0.094 0.000 0.977 23 S CA 0.097 58.340 58.200 0.072 0.000 0.926 23 S CB -0.654 62.575 63.200 0.049 0.000 0.769 23 S HN 0.612 nan 8.310 nan 0.000 0.533 24 N N -0.007 118.748 118.700 0.091 0.000 2.236 24 N HA 0.102 4.879 4.740 0.062 0.000 0.196 24 N C 0.961 176.518 175.510 0.078 0.000 1.114 24 N CA -0.038 53.058 53.050 0.076 0.000 0.859 24 N CB 0.136 38.649 38.487 0.042 0.000 0.982 24 N HN 0.435 nan 8.380 nan 0.000 0.493 25 Y N 1.324 121.610 120.300 -0.023 0.000 2.081 25 Y HA -0.325 4.259 4.550 0.057 0.000 0.280 25 Y C 2.429 178.277 175.900 -0.087 0.000 1.163 25 Y CA 1.741 59.802 58.100 -0.065 0.000 1.135 25 Y CB -0.487 37.937 38.460 -0.061 0.000 0.970 25 Y HN 0.070 nan 8.280 nan 0.000 0.498 26 c N 0.880 119.509 118.600 0.047 0.000 2.425 26 c HA -0.183 4.424 4.570 0.062 0.000 0.277 26 c C 2.495 176.493 174.090 -0.153 0.000 1.280 26 c CA 1.295 57.583 56.329 -0.069 0.000 1.744 26 c CB -1.364 41.214 42.510 0.113 0.000 1.989 26 c HN 0.644 nan 8.230 nan 0.000 0.491 27 N N 0.575 119.279 118.700 0.006 0.000 2.120 27 N HA -0.161 4.616 4.740 0.062 0.000 0.188 27 N C 1.847 177.322 175.510 -0.058 0.000 1.024 27 N CA 1.205 54.294 53.050 0.065 0.000 0.852 27 N CB -0.678 37.869 38.487 0.100 0.000 1.003 27 N HN 0.730 nan 8.380 nan 0.000 0.424 28 Q N -0.006 119.708 119.800 -0.143 0.000 2.020 28 Q HA -0.039 4.338 4.340 0.062 0.000 0.198 28 Q C 1.705 177.534 176.000 -0.286 0.000 0.974 28 Q CA 0.966 56.658 55.803 -0.186 0.000 0.829 28 Q CB 0.020 28.640 28.738 -0.197 0.000 0.894 28 Q HN 0.106 nan 8.270 nan 0.000 0.433 29 M N 0.164 119.459 119.600 -0.508 0.000 2.117 29 M HA -0.137 4.381 4.480 0.062 0.000 0.262 29 M C 2.200 178.304 176.300 -0.326 0.000 1.065 29 M CA 1.326 56.247 55.300 -0.633 0.000 1.114 29 M CB -0.890 30.925 32.600 -1.309 0.000 1.361 29 M HN 0.348 nan 8.290 nan 0.000 0.408 30 M N -0.242 119.205 119.600 -0.255 0.000 2.213 30 M HA -0.181 4.336 4.480 0.062 0.000 0.263 30 M C 2.063 178.308 176.300 -0.092 0.000 1.062 30 M CA 1.462 56.657 55.300 -0.174 0.000 1.105 30 M CB -1.241 31.084 32.600 -0.458 0.000 1.385 30 M HN 0.309 nan 8.290 nan 0.000 0.417 31 K N 0.315 120.664 120.400 -0.085 0.000 2.076 31 K HA -0.082 4.275 4.320 0.062 0.000 0.204 31 K C 2.008 178.578 176.600 -0.050 0.000 1.051 31 K CA 1.634 57.901 56.287 -0.034 0.000 0.949 31 K CB 0.046 32.536 32.500 -0.017 0.000 0.726 31 K HN 0.324 nan 8.250 nan 0.000 0.443 32 S N 0.042 115.687 115.700 -0.091 0.000 2.481 32 S HA 0.037 4.545 4.470 0.062 0.000 0.231 32 S C 1.440 175.998 174.600 -0.070 0.000 0.996 32 S CA 0.176 58.326 58.200 -0.084 0.000 0.942 32 S CB 0.022 63.152 63.200 -0.116 0.000 0.768 32 S HN 0.201 nan 8.310 nan 0.000 0.520 33 R N 1.584 122.045 120.500 -0.065 0.000 2.388 33 R HA 0.299 4.677 4.340 0.062 0.000 0.247 33 R C -0.119 176.158 176.300 -0.038 0.000 0.931 33 R CA -0.152 55.924 56.100 -0.040 0.000 1.082 33 R CB -1.131 29.172 30.300 0.005 0.000 1.135 33 R HN 0.400 nan 8.270 nan 0.000 0.525 34 N N 0.491 119.173 118.700 -0.030 0.000 2.747 34 N HA -0.181 4.596 4.740 0.062 0.000 0.249 34 N C 0.220 175.718 175.510 -0.020 0.000 1.107 34 N CA 0.576 53.616 53.050 -0.017 0.000 0.707 34 N CB -1.452 37.024 38.487 -0.017 0.000 1.054 34 N HN 0.299 nan 8.380 nan 0.000 0.555 35 L N -0.324 120.884 121.223 -0.025 0.000 2.607 35 L HA 0.106 4.483 4.340 0.062 0.000 0.228 35 L C 1.559 178.441 176.870 0.020 0.000 1.123 35 L CA 1.174 55.995 54.840 -0.031 0.000 0.890 35 L CB 0.046 42.060 42.059 -0.074 0.000 1.103 35 L HN 0.290 nan 8.230 nan 0.000 0.468 36 T N -5.674 108.913 114.554 0.055 0.000 3.231 36 T HA 0.099 4.486 4.350 0.062 0.000 0.292 36 T C 1.396 176.187 174.700 0.152 0.000 1.001 36 T CA -0.439 61.741 62.100 0.133 0.000 0.920 36 T CB 0.449 69.433 68.868 0.193 0.000 1.140 36 T HN -0.111 nan 8.240 nan 0.000 0.525 37 K N 2.706 123.149 120.400 0.071 0.000 1.967 37 K HA -0.096 4.261 4.320 0.062 0.000 0.212 37 K C 1.662 178.277 176.600 0.025 0.000 1.044 37 K CA 2.278 58.610 56.287 0.076 0.000 0.942 37 K CB -0.420 32.097 32.500 0.028 0.000 0.726 37 K HN 0.621 nan 8.250 nan 0.000 0.440 38 D N 0.522 120.859 120.400 -0.104 0.000 2.213 38 D HA -0.083 4.594 4.640 0.062 0.000 0.205 38 D C 0.920 176.842 176.300 -0.631 0.000 0.961 38 D CA 0.454 54.314 54.000 -0.233 0.000 0.853 38 D CB 0.259 40.978 40.800 -0.135 0.000 0.967 38 D HN 0.317 nan 8.370 nan 0.000 0.496 39 R N -1.258 118.903 120.500 -0.565 0.000 2.756 39 R HA 0.499 4.877 4.340 0.062 0.000 0.273 39 R C -1.450 174.712 176.300 -0.231 0.000 1.030 39 R CA -0.879 54.830 56.100 -0.653 0.000 0.887 39 R CB 0.531 30.633 30.300 -0.331 0.000 1.274 39 R HN -0.095 nan 8.270 nan 0.000 0.461 40 c N 1.562 120.129 118.600 -0.054 0.000 2.303 40 c HA 0.322 4.929 4.570 0.062 0.000 0.341 40 c C 0.442 174.595 174.090 0.105 0.000 1.244 40 c CA -0.449 55.951 56.329 0.118 0.000 1.765 40 c CB -0.173 42.409 42.510 0.121 0.000 2.379 40 c HN 0.684 nan 8.230 nan 0.000 0.530 41 K N 4.630 125.106 120.400 0.126 0.000 2.447 41 K HA 0.049 4.407 4.320 0.062 0.000 0.281 41 K C -1.532 175.180 176.600 0.187 0.000 1.031 41 K CA -0.647 55.693 56.287 0.089 0.000 1.019 41 K CB 0.722 33.238 32.500 0.027 0.000 0.918 41 K HN 0.356 nan 8.250 nan 0.000 0.476 42 P HA -0.145 nan 4.420 nan 0.000 0.215 42 P C -0.490 176.920 177.300 0.183 0.000 1.157 42 P CA 0.718 63.895 63.100 0.129 0.000 0.868 42 P CB 0.275 32.013 31.700 0.063 0.000 0.788 43 V N -1.213 118.769 119.914 0.113 0.000 2.876 43 V HA 0.576 4.733 4.120 0.062 0.000 0.312 43 V C -0.636 175.448 176.094 -0.017 0.000 1.085 43 V CA -0.597 61.747 62.300 0.074 0.000 0.945 43 V CB 1.977 33.832 31.823 0.054 0.000 1.017 43 V HN -0.043 nan 8.190 nan 0.000 0.428 44 N N 0.442 119.085 118.700 -0.095 0.000 2.555 44 N HA 0.563 5.340 4.740 0.062 0.000 0.265 44 N C -1.354 173.932 175.510 -0.373 0.000 1.135 44 N CA -0.286 52.601 53.050 -0.272 0.000 0.925 44 N CB 2.415 40.651 38.487 -0.419 0.000 1.662 44 N HN 0.678 nan 8.380 nan 0.000 0.489 45 T N 2.191 116.413 114.554 -0.553 0.000 2.829 45 T HA 0.562 4.949 4.350 0.062 0.000 0.280 45 T C -1.042 173.189 174.700 -0.780 0.000 0.999 45 T CA -0.182 61.547 62.100 -0.618 0.000 0.983 45 T CB 0.285 68.610 68.868 -0.905 0.000 0.968 45 T HN 0.238 nan 8.240 nan 0.000 0.446 46 F N 1.482 121.269 119.950 -0.271 0.000 2.458 46 F HA 0.633 5.206 4.527 0.076 0.000 0.330 46 F C 0.015 175.544 175.800 -0.453 0.000 1.082 46 F CA -0.985 56.841 58.000 -0.290 0.000 0.995 46 F CB 1.529 40.451 39.000 -0.131 0.000 1.170 46 F HN 0.172 nan 8.300 nan 0.000 0.478 47 V N 2.943 122.716 119.914 -0.235 0.000 2.459 47 V HA 0.255 4.413 4.120 0.062 0.000 0.295 47 V C 0.012 175.940 176.094 -0.275 0.000 1.029 47 V CA -0.756 61.409 62.300 -0.224 0.000 0.874 47 V CB 1.359 33.177 31.823 -0.009 0.000 0.985 47 V HN 0.724 nan 8.190 nan 0.000 0.438 48 H N 2.150 121.264 119.070 0.073 0.000 2.524 48 H HA 0.367 4.962 4.556 0.065 0.000 0.299 48 H C 0.187 175.541 175.328 0.043 0.000 1.074 48 H CA -0.244 55.831 56.048 0.047 0.000 1.115 48 H CB 0.513 30.276 29.762 0.001 0.000 1.522 48 H HN 0.590 nan 8.280 nan 0.000 0.543 49 E N 1.193 121.463 120.200 0.116 0.000 2.254 49 E HA 0.184 4.571 4.350 0.062 0.000 0.261 49 E C 0.497 177.150 176.600 0.089 0.000 1.051 49 E CA -0.512 55.946 56.400 0.096 0.000 0.902 49 E CB 1.533 31.283 29.700 0.084 0.000 1.168 49 E HN 0.238 nan 8.360 nan 0.000 0.423 50 S N 0.223 115.967 115.700 0.073 0.000 2.585 50 S HA 0.016 4.523 4.470 0.062 0.000 0.273 50 S C 1.171 175.815 174.600 0.074 0.000 1.339 50 S CA -0.590 57.651 58.200 0.067 0.000 1.028 50 S CB 0.622 63.853 63.200 0.052 0.000 0.906 50 S HN 0.496 nan 8.310 nan 0.000 0.528 51 L N 2.659 123.927 121.223 0.075 0.000 2.042 51 L HA -0.017 4.360 4.340 0.062 0.000 0.210 51 L C 2.634 179.541 176.870 0.062 0.000 1.076 51 L CA 2.471 57.361 54.840 0.083 0.000 0.749 51 L CB -1.524 40.582 42.059 0.078 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.907 121.941 122.820 0.046 0.000 1.908 52 A HA -0.242 4.116 4.320 0.062 0.000 0.218 52 A C 1.992 179.593 177.584 0.028 0.000 1.181 52 A CA 2.008 54.064 52.037 0.031 0.000 0.627 52 A CB -0.832 18.185 19.000 0.028 0.000 0.818 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 D N -0.437 119.986 120.400 0.039 0.000 2.117 53 D HA -0.079 4.598 4.640 0.062 0.000 0.198 53 D C 2.081 178.402 176.300 0.034 0.000 0.982 53 D CA 1.380 55.403 54.000 0.038 0.000 0.828 53 D CB -0.425 40.404 40.800 0.048 0.000 0.967 53 D HN 0.220 nan 8.370 nan 0.000 0.464 54 V N 0.875 120.823 119.914 0.056 0.000 2.307 54 V HA -0.242 3.915 4.120 0.062 0.000 0.245 54 V C 2.419 178.512 176.094 -0.002 0.000 1.045 54 V CA 1.549 63.888 62.300 0.065 0.000 1.024 54 V CB -0.570 31.343 31.823 0.150 0.000 0.651 54 V HN 0.204 nan 8.190 nan 0.000 0.449 55 Q N -0.048 119.747 119.800 -0.009 0.000 2.181 55 Q HA -0.182 4.195 4.340 0.062 0.000 0.205 55 Q C 2.357 178.306 176.000 -0.085 0.000 0.980 55 Q CA 1.654 57.419 55.803 -0.062 0.000 0.862 55 Q CB -0.430 28.290 28.738 -0.030 0.000 0.905 55 Q HN 0.682 nan 8.270 nan 0.000 0.429 56 A N 0.379 123.168 122.820 -0.053 0.000 2.070 56 A HA -0.114 4.244 4.320 0.062 0.000 0.220 56 A C 2.228 179.744 177.584 -0.114 0.000 1.159 56 A CA 0.945 52.944 52.037 -0.063 0.000 0.656 56 A CB -0.455 18.530 19.000 -0.024 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.855 118.989 119.914 -0.118 0.000 2.568 57 V HA -0.311 3.846 4.120 0.062 0.000 0.253 57 V C 2.289 178.243 176.094 -0.232 0.000 1.072 57 V CA 1.836 64.047 62.300 -0.147 0.000 1.084 57 V CB -1.132 30.638 31.823 -0.089 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.105 118.508 118.600 -0.327 0.000 2.466 58 c HA -0.011 4.596 4.570 0.062 0.000 0.283 58 c C 2.307 175.978 174.090 -0.698 0.000 1.472 58 c CA 0.922 56.863 56.329 -0.645 0.000 1.765 58 c CB -1.465 40.755 42.510 -0.483 0.000 1.724 58 c HN 0.583 nan 8.230 nan 0.000 0.560 59 S N -0.647 114.835 115.700 -0.363 0.000 2.578 59 S HA 0.115 4.623 4.470 0.062 0.000 0.231 59 S C 0.733 175.235 174.600 -0.163 0.000 0.994 59 S CA -0.162 57.912 58.200 -0.210 0.000 0.956 59 S CB 0.299 63.436 63.200 -0.105 0.000 0.870 59 S HN 0.694 nan 8.310 nan 0.000 0.494 60 Q N 1.428 121.079 119.800 -0.248 0.000 3.028 60 Q HA 0.350 4.727 4.340 0.062 0.000 0.204 60 Q C 0.075 175.985 176.000 -0.150 0.000 1.155 60 Q CA -0.610 54.887 55.803 -0.510 0.000 0.447 60 Q CB 0.289 28.483 28.738 -0.908 0.000 5.412 60 Q HN 0.054 nan 8.270 nan 0.000 0.322 61 K N 2.370 122.648 120.400 -0.204 0.000 2.316 61 K HA 0.062 4.419 4.320 0.062 0.000 0.289 61 K C -0.693 175.912 176.600 0.009 0.000 1.070 61 K CA 0.019 56.344 56.287 0.063 0.000 0.928 61 K CB 0.229 32.795 32.500 0.111 0.000 1.039 61 K HN 0.395 nan 8.250 nan 0.000 0.480 62 N N 3.897 122.571 118.700 -0.043 0.000 2.458 62 N HA 0.129 4.906 4.740 0.062 0.000 0.270 62 N C -0.788 174.570 175.510 -0.253 0.000 1.102 62 N CA -0.355 52.472 53.050 -0.370 0.000 0.967 62 N CB 0.821 39.167 38.487 -0.236 0.000 1.078 62 N HN 0.349 nan 8.380 nan 0.000 0.471 63 V N 0.224 119.947 119.914 -0.318 0.000 3.159 63 V HA 0.810 4.967 4.120 0.062 0.000 0.308 63 V C -0.156 175.824 176.094 -0.189 0.000 1.190 63 V CA -1.211 60.974 62.300 -0.191 0.000 1.037 63 V CB 0.927 32.662 31.823 -0.147 0.000 1.060 63 V HN 0.690 nan 8.190 nan 0.000 0.437 64 A N 0.574 123.320 122.820 -0.123 0.000 2.386 64 A HA 0.624 4.982 4.320 0.062 0.000 0.248 64 A C 0.356 177.885 177.584 -0.092 0.000 1.082 64 A CA -0.071 51.906 52.037 -0.101 0.000 0.789 64 A CB 0.042 19.001 19.000 -0.069 0.000 1.025 64 A HN 1.204 nan 8.150 nan 0.000 0.490 65 c N 0.834 119.387 118.600 -0.077 0.000 2.422 65 c HA 0.298 4.906 4.570 0.062 0.000 0.364 65 c C 2.005 176.075 174.090 -0.033 0.000 1.251 65 c CA -0.618 55.680 56.329 -0.052 0.000 2.441 65 c CB 0.754 43.237 42.510 -0.044 0.000 2.393 65 c HN 1.033 nan 8.230 nan 0.000 0.606 66 K N 1.557 121.952 120.400 -0.008 0.000 2.152 66 K HA -0.171 4.187 4.320 0.062 0.000 0.206 66 K C 1.359 177.953 176.600 -0.010 0.000 1.048 66 K CA 1.878 58.165 56.287 0.000 0.000 0.933 66 K CB -0.212 32.307 32.500 0.031 0.000 0.721 66 K HN 0.762 nan 8.250 nan 0.000 0.447 67 N N -0.298 118.387 118.700 -0.024 0.000 2.449 67 N HA -0.019 4.758 4.740 0.062 0.000 0.191 67 N C 0.960 176.448 175.510 -0.036 0.000 1.161 67 N CA 1.033 54.061 53.050 -0.036 0.000 0.863 67 N CB 0.508 38.956 38.487 -0.065 0.000 0.980 67 N HN 0.270 nan 8.380 nan 0.000 0.458 68 G N -0.877 107.902 108.800 -0.035 0.000 2.217 68 G HA2 -0.310 3.688 3.960 0.062 0.000 0.246 68 G HA3 -0.310 3.688 3.960 0.062 0.000 0.246 68 G C -0.076 174.801 174.900 -0.039 0.000 0.990 68 G CA 0.223 45.303 45.100 -0.034 0.000 0.627 68 G HN 0.513 nan 8.290 nan 0.000 0.522 69 Q N 0.113 119.886 119.800 -0.045 0.000 2.535 69 Q HA 0.468 4.845 4.340 0.062 0.000 0.228 69 Q C 1.402 177.370 176.000 -0.053 0.000 1.062 69 Q CA 0.856 56.633 55.803 -0.043 0.000 0.967 69 Q CB 0.400 29.111 28.738 -0.045 0.000 1.273 69 Q HN 0.490 nan 8.270 nan 0.000 0.554 70 T N -2.854 111.671 114.554 -0.049 0.000 3.182 70 T HA 0.062 4.449 4.350 0.062 0.000 0.277 70 T C 0.330 174.972 174.700 -0.097 0.000 1.013 70 T CA -0.476 61.578 62.100 -0.076 0.000 0.900 70 T CB -0.128 68.707 68.868 -0.056 0.000 1.098 70 T HN 0.594 nan 8.240 nan 0.000 0.543 71 N N 0.731 119.401 118.700 -0.050 0.000 2.455 71 N HA 0.160 4.938 4.740 0.062 0.000 0.258 71 N C -0.512 174.964 175.510 -0.056 0.000 1.158 71 N CA -0.430 52.637 53.050 0.028 0.000 0.893 71 N CB -0.669 37.896 38.487 0.130 0.000 1.173 71 N HN 0.271 nan 8.380 nan 0.000 0.503 72 c N 0.626 119.054 118.600 -0.287 0.000 2.391 72 c HA 0.578 5.186 4.570 0.062 0.000 0.339 72 c C -0.744 172.955 174.090 -0.651 0.000 1.205 72 c CA -0.414 55.750 56.329 -0.275 0.000 1.937 72 c CB -0.140 42.268 42.510 -0.170 0.000 2.341 72 c HN 0.439 nan 8.230 nan 0.000 0.516 73 Y N 1.089 121.321 120.300 -0.112 0.000 2.421 73 Y HA 0.458 5.046 4.550 0.062 0.000 0.339 73 Y C -0.014 175.799 175.900 -0.145 0.000 0.996 73 Y CA -0.411 57.616 58.100 -0.123 0.000 1.046 73 Y CB 1.172 39.552 38.460 -0.134 0.000 1.226 73 Y HN 0.599 nan 8.280 nan 0.000 0.445 74 Q N 2.325 122.103 119.800 -0.035 0.000 2.271 74 Q HA 0.463 4.840 4.340 0.062 0.000 0.258 74 Q C -0.461 175.508 176.000 -0.050 0.000 0.936 74 Q CA -0.814 54.957 55.803 -0.052 0.000 0.909 74 Q CB 1.183 29.878 28.738 -0.071 0.000 1.253 74 Q HN 0.814 nan 8.270 nan 0.000 0.440 75 S N 3.256 118.961 115.700 0.009 0.000 2.560 75 S HA 0.024 4.531 4.470 0.062 0.000 0.284 75 S C 0.436 175.152 174.600 0.194 0.000 1.327 75 S CA -0.328 57.896 58.200 0.040 0.000 1.055 75 S CB 0.358 63.623 63.200 0.108 0.000 0.868 75 S HN 0.652 nan 8.310 nan 0.000 0.506 76 Y N 2.151 122.534 120.300 0.138 0.000 2.242 76 Y HA 0.058 4.645 4.550 0.062 0.000 0.291 76 Y C 1.654 177.705 175.900 0.252 0.000 1.137 76 Y CA 0.213 58.392 58.100 0.130 0.000 1.181 76 Y CB -0.838 37.670 38.460 0.081 0.000 0.989 76 Y HN 0.622 nan 8.280 nan 0.000 0.527 77 S N -0.758 115.155 115.700 0.356 0.000 2.745 77 S HA 0.441 4.949 4.470 0.062 0.000 0.292 77 S C 0.203 174.791 174.600 -0.020 0.000 1.133 77 S CA -0.659 57.654 58.200 0.188 0.000 0.998 77 S CB 1.434 64.700 63.200 0.111 0.000 1.087 77 S HN 0.255 nan 8.310 nan 0.000 0.551 78 T N -0.538 113.877 114.554 -0.233 0.000 2.922 78 T HA 0.694 5.081 4.350 0.062 0.000 0.285 78 T C -0.305 174.334 174.700 -0.101 0.000 1.005 78 T CA -0.674 61.217 62.100 -0.349 0.000 1.061 78 T CB 0.185 68.851 68.868 -0.336 0.000 1.007 78 T HN 0.485 nan 8.240 nan 0.000 0.502 79 M N 1.546 121.116 119.600 -0.050 0.000 2.644 79 M HA 0.410 4.928 4.480 0.062 0.000 0.304 79 M C 0.065 176.385 176.300 0.034 0.000 1.215 79 M CA -0.981 54.330 55.300 0.017 0.000 0.871 79 M CB 2.552 35.184 32.600 0.053 0.000 1.740 79 M HN 0.732 nan 8.290 nan 0.000 0.464 80 S N 2.797 118.535 115.700 0.064 0.000 2.481 80 S HA 0.597 5.104 4.470 0.062 0.000 0.276 80 S C -0.693 173.992 174.600 0.143 0.000 1.247 80 S CA -0.612 57.651 58.200 0.106 0.000 1.053 80 S CB -0.421 62.854 63.200 0.124 0.000 0.925 80 S HN 0.539 nan 8.310 nan 0.000 0.491 81 I N 1.784 122.428 120.570 0.122 0.000 2.969 81 I HA 0.693 4.900 4.170 0.062 0.000 0.307 81 I C -0.779 175.400 176.117 0.103 0.000 1.149 81 I CA -0.767 60.554 61.300 0.036 0.000 1.008 81 I CB 2.496 40.504 38.000 0.014 0.000 1.232 81 I HN 0.308 nan 8.210 nan 0.000 0.435 82 T N 2.085 116.689 114.554 0.082 0.000 2.809 82 T HA 0.329 4.716 4.350 0.062 0.000 0.284 82 T C -1.154 173.621 174.700 0.125 0.000 0.992 82 T CA -0.172 62.029 62.100 0.169 0.000 0.957 82 T CB 1.112 70.150 68.868 0.284 0.000 0.942 82 T HN 0.667 nan 8.240 nan 0.000 0.439 83 D N 1.574 122.030 120.400 0.092 0.000 2.232 83 D HA 0.459 5.136 4.640 0.062 0.000 0.242 83 D C -0.644 175.723 176.300 0.111 0.000 1.093 83 D CA -0.144 53.891 54.000 0.058 0.000 0.845 83 D CB 0.573 41.404 40.800 0.051 0.000 1.124 83 D HN 0.490 nan 8.370 nan 0.000 0.467 84 c N 3.578 122.234 118.600 0.093 0.000 2.322 84 c HA 0.684 5.292 4.570 0.062 0.000 0.324 84 c C 0.014 174.214 174.090 0.183 0.000 1.284 84 c CA -0.726 55.687 56.329 0.139 0.000 1.606 84 c CB 0.374 42.910 42.510 0.043 0.000 2.251 84 c HN 0.628 nan 8.230 nan 0.000 0.502 85 R N 1.743 122.412 120.500 0.281 0.000 2.574 85 R HA 0.318 4.695 4.340 0.062 0.000 0.288 85 R C -0.580 175.863 176.300 0.238 0.000 1.004 85 R CA -0.303 55.943 56.100 0.243 0.000 0.895 85 R CB 1.025 31.401 30.300 0.127 0.000 1.191 85 R HN 0.846 nan 8.270 nan 0.000 0.444 86 E N 2.131 122.394 120.200 0.106 0.000 2.415 86 E HA -0.002 4.385 4.350 0.062 0.000 0.263 86 E C -0.214 176.317 176.600 -0.116 0.000 0.995 86 E CA 0.237 56.496 56.400 -0.235 0.000 0.915 86 E CB 0.721 30.284 29.700 -0.227 0.000 0.951 86 E HN 0.673 nan 8.360 nan 0.000 0.449 87 T N 0.667 115.132 114.554 -0.149 0.000 2.748 87 T HA 0.131 4.518 4.350 0.062 0.000 0.304 87 T C 1.293 175.955 174.700 -0.063 0.000 1.041 87 T CA -0.310 61.748 62.100 -0.070 0.000 1.033 87 T CB 1.293 70.124 68.868 -0.062 0.000 0.995 87 T HN 0.500 nan 8.240 nan 0.000 0.536 88 G N -0.003 108.777 108.800 -0.033 0.000 2.484 88 G HA2 -0.049 3.949 3.960 0.062 0.000 0.218 88 G HA3 -0.049 3.949 3.960 0.062 0.000 0.218 88 G C 1.557 176.439 174.900 -0.029 0.000 1.130 88 G CA 0.475 45.560 45.100 -0.025 0.000 0.784 88 G HN 0.698 nan 8.290 nan 0.000 0.543 89 S N 0.051 115.730 115.700 -0.035 0.000 2.421 89 S HA 0.105 4.612 4.470 0.062 0.000 0.224 89 S C 1.517 176.090 174.600 -0.045 0.000 1.035 89 S CA 0.193 58.373 58.200 -0.033 0.000 0.953 89 S CB -0.044 63.139 63.200 -0.028 0.000 0.810 89 S HN 0.365 nan 8.310 nan 0.000 0.497 90 S N 1.970 117.625 115.700 -0.075 0.000 2.599 90 S HA 0.016 4.523 4.470 0.062 0.000 0.303 90 S C -0.314 174.254 174.600 -0.055 0.000 1.267 90 S CA 0.368 58.510 58.200 -0.096 0.000 1.055 90 S CB 0.020 63.100 63.200 -0.200 0.000 0.790 90 S HN 0.357 nan 8.310 nan 0.000 0.500 91 K N 3.527 123.910 120.400 -0.028 0.000 2.581 91 K HA 0.161 4.518 4.320 0.062 0.000 0.249 91 K C -1.393 175.237 176.600 0.050 0.000 0.966 91 K CA -0.753 55.543 56.287 0.015 0.000 0.811 91 K CB 1.002 33.504 32.500 0.003 0.000 1.223 91 K HN 0.723 nan 8.250 nan 0.000 0.438 92 Y N 5.800 126.084 120.300 -0.026 0.000 2.805 92 Y HA 0.010 4.598 4.550 0.063 0.000 0.337 92 Y C -1.464 174.431 175.900 -0.008 0.000 1.252 92 Y CA -0.665 57.429 58.100 -0.010 0.000 1.515 92 Y CB 0.768 39.227 38.460 -0.001 0.000 1.305 92 Y HN 0.516 nan 8.280 nan 0.000 0.600 93 P HA 0.054 nan 4.420 nan 0.000 0.253 93 P C -0.933 176.254 177.300 -0.188 0.000 1.260 93 P CA 0.425 63.071 63.100 -0.757 0.000 0.800 93 P CB 0.112 31.301 31.700 -0.851 0.000 1.162 94 N N 0.277 118.912 118.700 -0.108 0.000 3.234 94 N HA 0.125 4.903 4.740 0.062 0.000 0.272 94 N C -0.468 175.035 175.510 -0.012 0.000 1.254 94 N CA -0.175 52.849 53.050 -0.044 0.000 1.087 94 N CB -0.423 38.033 38.487 -0.052 0.000 1.356 94 N HN 0.116 nan 8.380 nan 0.000 0.511 95 c N 1.204 119.827 118.600 0.037 0.000 2.632 95 c HA 0.662 5.269 4.570 0.062 0.000 0.415 95 c C 1.012 175.055 174.090 -0.077 0.000 1.332 95 c CA -1.024 55.292 56.329 -0.020 0.000 1.874 95 c CB -1.189 41.417 42.510 0.159 0.000 2.596 95 c HN 0.596 nan 8.230 nan 0.000 0.590 96 A N 3.331 125.979 122.820 -0.287 0.000 2.343 96 A HA 0.841 5.198 4.320 0.062 0.000 0.316 96 A C -1.309 176.035 177.584 -0.400 0.000 1.104 96 A CA -0.368 51.563 52.037 -0.177 0.000 0.768 96 A CB 0.692 19.634 19.000 -0.096 0.000 1.213 96 A HN 0.815 nan 8.150 nan 0.000 0.456 97 Y N 0.675 120.996 120.300 0.036 0.000 2.545 97 Y HA 0.504 5.088 4.550 0.056 0.000 0.348 97 Y C 0.073 176.004 175.900 0.052 0.000 1.002 97 Y CA -0.758 57.370 58.100 0.047 0.000 1.039 97 Y CB 2.320 40.815 38.460 0.059 0.000 1.271 97 Y HN 0.622 nan 8.280 nan 0.000 0.467 98 K N 0.958 121.492 120.400 0.223 0.000 2.156 98 K HA 0.564 4.922 4.320 0.062 0.000 0.271 98 K C -0.939 175.769 176.600 0.179 0.000 0.995 98 K CA -0.703 55.675 56.287 0.152 0.000 0.890 98 K CB 1.170 33.732 32.500 0.104 0.000 1.073 98 K HN 0.466 nan 8.250 nan 0.000 0.454 99 T N 2.127 116.771 114.554 0.151 0.000 2.758 99 T HA 0.297 4.685 4.350 0.062 0.000 0.285 99 T C -0.622 174.141 174.700 0.104 0.000 0.981 99 T CA -0.600 61.596 62.100 0.159 0.000 0.965 99 T CB 1.017 69.990 68.868 0.175 0.000 0.927 99 T HN 0.461 nan 8.240 nan 0.000 0.448 100 T N 3.533 118.146 114.554 0.099 0.000 2.847 100 T HA 0.403 4.791 4.350 0.062 0.000 0.291 100 T C -0.362 174.371 174.700 0.054 0.000 0.998 100 T CA -0.790 61.348 62.100 0.064 0.000 0.967 100 T CB 1.685 70.590 68.868 0.062 0.000 0.954 100 T HN 0.494 nan 8.240 nan 0.000 0.441 101 Q N 2.408 122.223 119.800 0.025 0.000 2.259 101 Q HA 0.755 5.132 4.340 0.062 0.000 0.246 101 Q C -0.909 175.107 176.000 0.026 0.000 0.920 101 Q CA -0.344 55.468 55.803 0.016 0.000 0.895 101 Q CB 0.998 29.715 28.738 -0.034 0.000 1.220 101 Q HN 0.906 nan 8.270 nan 0.000 0.439 102 A N 3.466 126.310 122.820 0.039 0.000 2.599 102 A HA 0.598 4.955 4.320 0.062 0.000 0.290 102 A C -1.546 176.058 177.584 0.033 0.000 1.101 102 A CA -0.871 51.186 52.037 0.033 0.000 0.674 102 A CB 1.497 20.521 19.000 0.040 0.000 1.277 102 A HN 0.784 nan 8.150 nan 0.000 0.419 103 N N 0.837 119.546 118.700 0.016 0.000 2.531 103 N HA 0.509 5.286 4.740 0.062 0.000 0.268 103 N C -1.332 174.159 175.510 -0.031 0.000 1.023 103 N CA -0.098 52.950 53.050 -0.004 0.000 0.896 103 N CB 1.393 39.871 38.487 -0.015 0.000 1.233 103 N HN 0.605 nan 8.380 nan 0.000 0.512 104 K N 0.493 120.870 120.400 -0.037 0.000 2.548 104 K HA 0.380 4.737 4.320 0.062 0.000 0.282 104 K C -0.955 175.590 176.600 -0.092 0.000 1.006 104 K CA -0.787 55.464 56.287 -0.061 0.000 0.892 104 K CB 1.792 34.318 32.500 0.043 0.000 1.499 104 K HN 0.347 nan 8.250 nan 0.000 0.433 105 H N 1.176 120.275 119.070 0.049 0.000 2.629 105 H HA 0.286 4.874 4.556 0.054 0.000 0.357 105 H C -0.028 175.311 175.328 0.018 0.000 1.121 105 H CA 0.036 56.106 56.048 0.036 0.000 1.406 105 H CB 0.626 30.405 29.762 0.027 0.000 1.456 105 H HN 0.463 nan 8.280 nan 0.000 0.579 106 I N -0.136 120.501 120.570 0.112 0.000 2.648 106 I HA 0.526 4.733 4.170 0.062 0.000 0.304 106 I C -0.548 175.479 176.117 -0.149 0.000 1.009 106 I CA -1.005 60.276 61.300 -0.032 0.000 1.114 106 I CB 1.852 39.881 38.000 0.048 0.000 1.293 106 I HN 0.300 nan 8.210 nan 0.000 0.449 107 I N 5.533 125.877 120.570 -0.377 0.000 2.418 107 I HA 0.507 4.715 4.170 0.062 0.000 0.287 107 I C -0.487 175.368 176.117 -0.436 0.000 1.008 107 I CA -0.916 60.201 61.300 -0.305 0.000 1.104 107 I CB 1.959 39.821 38.000 -0.230 0.000 1.264 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 V N 2.701 122.463 119.914 -0.254 0.000 2.914 108 V HA 0.921 5.078 4.120 0.062 0.000 0.314 108 V C -0.104 175.928 176.094 -0.103 0.000 1.084 108 V CA -0.774 61.388 62.300 -0.230 0.000 0.963 108 V CB 1.720 33.389 31.823 -0.257 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 2.068 124.857 122.820 -0.053 0.000 2.309 109 A HA 0.745 5.102 4.320 0.062 0.000 0.298 109 A C -0.085 177.420 177.584 -0.132 0.000 1.165 109 A CA -0.304 51.724 52.037 -0.014 0.000 0.821 109 A CB 0.414 19.448 19.000 0.058 0.000 1.102 109 A HN 1.135 nan 8.150 nan 0.000 0.500 110 c N 1.297 119.796 118.600 -0.168 0.000 2.456 110 c HA 0.890 5.497 4.570 0.062 0.000 0.325 110 c C 0.200 173.963 174.090 -0.546 0.000 1.217 110 c CA -0.328 55.687 56.329 -0.523 0.000 1.687 110 c CB 0.916 42.875 42.510 -0.919 0.000 2.270 110 c HN 1.007 nan 8.230 nan 0.000 0.499 111 E N 0.240 120.130 120.200 -0.517 0.000 2.416 111 E HA 0.527 4.914 4.350 0.062 0.000 0.280 111 E C -0.292 176.306 176.600 -0.002 0.000 1.055 111 E CA 0.250 56.573 56.400 -0.128 0.000 0.825 111 E CB 2.027 31.705 29.700 -0.036 0.000 1.312 111 E HN 1.360 nan 8.360 nan 0.000 0.452 112 G N 1.886 110.781 108.800 0.159 0.000 2.760 112 G HA2 -0.233 3.765 3.960 0.062 0.000 0.246 112 G HA3 -0.233 3.765 3.960 0.062 0.000 0.246 112 G C -0.901 174.091 174.900 0.154 0.000 1.359 112 G CA -0.121 45.052 45.100 0.122 0.000 0.861 112 G HN 0.598 nan 8.290 nan 0.000 0.541 113 N N 1.050 119.799 118.700 0.083 0.000 2.576 113 N HA 0.473 5.250 4.740 0.062 0.000 0.269 113 N C -1.867 173.668 175.510 0.043 0.000 1.058 113 N CA -1.073 52.015 53.050 0.064 0.000 0.860 113 N CB 1.211 39.721 38.487 0.038 0.000 1.249 113 N HN 0.711 nan 8.380 nan 0.000 0.525 114 P HA -0.032 nan 4.420 nan 0.000 0.268 114 P C -1.077 176.276 177.300 0.087 0.000 1.205 114 P CA 0.032 63.166 63.100 0.056 0.000 0.771 114 P CB 0.662 32.380 31.700 0.031 0.000 0.858 115 Y N 3.545 123.812 120.300 -0.056 0.000 2.640 115 Y HA 0.305 4.894 4.550 0.066 0.000 0.355 115 Y C 0.311 176.147 175.900 -0.107 0.000 1.088 115 Y CA -0.254 57.799 58.100 -0.078 0.000 1.443 115 Y CB -0.276 38.128 38.460 -0.093 0.000 1.224 115 Y HN 0.271 nan 8.280 nan 0.000 0.516 116 V N 3.738 123.497 119.914 -0.257 0.000 3.155 116 V HA 0.778 4.935 4.120 0.062 0.000 0.313 116 V C -2.942 172.907 176.094 -0.409 0.000 1.162 116 V CA -3.399 58.736 62.300 -0.275 0.000 1.048 116 V CB 1.984 33.724 31.823 -0.138 0.000 1.092 116 V HN 0.414 nan 8.190 nan 0.000 0.447 117 P HA 0.337 nan 4.420 nan 0.000 0.271 117 P C 0.360 177.263 177.300 -0.662 0.000 1.216 117 P CA 0.243 62.911 63.100 -0.719 0.000 0.771 117 P CB 1.049 32.043 31.700 -1.177 0.000 0.864 118 V N -0.672 119.008 119.914 -0.390 0.000 3.451 118 V HA 0.391 4.548 4.120 0.062 0.000 0.288 118 V C -0.048 176.162 176.094 0.193 0.000 1.502 118 V CA 0.252 62.514 62.300 -0.065 0.000 1.026 118 V CB -0.851 30.962 31.823 -0.015 0.000 0.840 118 V HN 0.595 nan 8.190 nan 0.000 0.437 119 H N -0.248 118.835 119.070 0.021 0.000 3.086 119 H HA 0.552 5.145 4.556 0.062 0.000 0.353 119 H C -1.988 173.463 175.328 0.205 0.000 1.134 119 H CA -0.742 55.434 56.048 0.214 0.000 1.248 119 H CB 1.872 31.687 29.762 0.088 0.000 1.878 119 H HN 0.141 nan 8.280 nan 0.000 0.527 120 F N 4.775 124.481 119.950 -0.406 0.000 2.390 120 F HA 0.220 4.749 4.527 0.004 0.000 0.361 120 F C 0.497 175.883 175.800 -0.690 0.000 1.124 120 F CA -0.115 57.609 58.000 -0.459 0.000 1.149 120 F CB 0.900 39.390 39.000 -0.851 0.000 1.160 120 F HN 0.797 nan 8.300 nan 0.000 0.501 121 D N 3.633 123.622 120.400 -0.685 0.000 2.197 121 D HA 0.357 5.034 4.640 0.062 0.000 0.212 121 D C -0.246 175.899 176.300 -0.259 0.000 0.963 121 D CA 1.198 55.009 54.000 -0.315 0.000 0.864 121 D CB 0.424 41.158 40.800 -0.110 0.000 1.009 121 D HN 0.591 nan 8.370 nan 0.000 0.479 122 A N -1.095 121.433 122.820 -0.487 0.000 2.567 122 A HA 0.549 4.906 4.320 0.062 0.000 0.291 122 A C -1.338 176.117 177.584 -0.214 0.000 1.048 122 A CA -0.333 51.594 52.037 -0.183 0.000 0.661 122 A CB 0.857 19.810 19.000 -0.078 0.000 1.288 122 A HN 0.145 nan 8.150 nan 0.000 0.424 123 S N 0.009 115.745 115.700 0.060 0.000 2.482 123 S HA 0.841 5.348 4.470 0.062 0.000 0.303 123 S C -0.505 174.142 174.600 0.080 0.000 1.091 123 S CA -0.492 57.774 58.200 0.110 0.000 1.057 123 S CB 1.319 64.664 63.200 0.243 0.000 1.031 123 S HN 1.434 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.157 4.120 0.062 0.000 0.244 124 V CA 0.000 62.362 62.300 0.104 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556