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 2jkw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAFVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN 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 0.000 177.449 177.584 -0.225 0.000 1.274 1 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 1 A CB 0.000 18.877 19.000 -0.205 0.000 0.831 2 D N 0.802 120.970 120.400 -0.387 0.000 2.308 2 D HA 0.726 5.364 4.640 -0.003 0.000 0.242 2 D C -1.002 174.973 176.300 -0.541 0.000 1.059 2 D CA 0.431 54.246 54.000 -0.307 0.000 0.830 2 D CB 1.124 41.812 40.800 -0.188 0.000 1.161 2 D HN 0.288 nan 8.370 nan 0.000 0.494 3 F N 0.389 120.300 119.950 -0.065 0.000 2.575 3 F HA 0.435 4.960 4.527 -0.003 0.000 0.330 3 F C 0.712 176.439 175.800 -0.121 0.000 1.056 3 F CA -0.860 57.093 58.000 -0.078 0.000 0.964 3 F CB 1.776 40.726 39.000 -0.083 0.000 1.258 3 F HN 0.015 nan 8.300 nan 0.000 0.484 4 E N 0.525 120.774 120.200 0.081 0.000 2.293 4 E HA 0.659 5.007 4.350 -0.003 0.000 0.270 4 E C -1.644 174.927 176.600 -0.048 0.000 0.879 4 E CA -0.918 55.446 56.400 -0.059 0.000 0.756 4 E CB 3.061 32.723 29.700 -0.063 0.000 1.208 4 E HN 0.217 nan 8.360 nan 0.000 0.428 5 V N 2.564 122.378 119.914 -0.166 0.000 2.531 5 V HA 0.262 4.380 4.120 -0.003 0.000 0.301 5 V C -0.968 175.161 176.094 0.057 0.000 1.034 5 V CA -0.857 61.446 62.300 0.004 0.000 0.865 5 V CB 1.443 33.239 31.823 -0.044 0.000 0.995 5 V HN 0.661 nan 8.190 nan 0.000 0.424 6 H N 4.050 123.192 119.070 0.120 0.000 2.481 6 H HA 0.622 5.176 4.556 -0.003 0.000 0.339 6 H C -0.121 175.227 175.328 0.034 0.000 1.131 6 H CA -0.275 55.825 56.048 0.087 0.000 1.301 6 H CB 1.112 30.901 29.762 0.045 0.000 1.476 6 H HN 0.518 nan 8.280 nan 0.000 0.529 7 M N 3.882 123.506 119.600 0.040 0.000 2.114 7 M HA 0.368 4.845 4.480 -0.003 0.000 0.332 7 M C -1.230 174.930 176.300 -0.233 0.000 1.014 7 M CA -0.312 54.819 55.300 -0.282 0.000 0.956 7 M CB 0.951 33.361 32.600 -0.317 0.000 1.551 7 M HN 0.223 nan 8.290 nan 0.000 0.427 8 L N 2.223 123.258 121.223 -0.315 0.000 2.370 8 L HA 0.494 4.832 4.340 -0.003 0.000 0.266 8 L C 0.814 177.611 176.870 -0.121 0.000 1.002 8 L CA -0.756 54.006 54.840 -0.130 0.000 0.818 8 L CB 1.788 43.813 42.059 -0.056 0.000 1.325 8 L HN 0.545 nan 8.230 nan 0.000 0.418 9 N N 0.750 119.486 118.700 0.061 0.000 2.244 9 N HA -0.070 4.668 4.740 -0.003 0.000 0.183 9 N C 0.007 175.375 175.510 -0.238 0.000 1.016 9 N CA 1.099 54.153 53.050 0.007 0.000 0.866 9 N CB 0.120 38.640 38.487 0.055 0.000 0.980 9 N HN 0.467 nan 8.380 nan 0.000 0.430 10 K N -0.456 119.861 120.400 -0.139 0.000 2.501 10 K HA 0.561 4.879 4.320 -0.003 0.000 0.252 10 K C -0.869 175.679 176.600 -0.086 0.000 0.934 10 K CA -0.626 55.575 56.287 -0.144 0.000 0.797 10 K CB 1.816 34.243 32.500 -0.123 0.000 1.270 10 K HN 0.086 nan 8.250 nan 0.000 0.431 11 G N 0.503 109.259 108.800 -0.073 0.000 2.749 11 G HA2 0.145 4.103 3.960 -0.003 0.000 0.300 11 G HA3 0.145 4.103 3.960 -0.003 0.000 0.300 11 G C -0.292 174.588 174.900 -0.033 0.000 1.352 11 G CA -0.595 44.479 45.100 -0.043 0.000 0.789 11 G HN 0.334 nan 8.290 nan 0.000 0.509 12 K N -0.664 119.725 120.400 -0.019 0.000 2.209 12 K HA -0.019 4.299 4.320 -0.003 0.000 0.204 12 K C 1.586 178.181 176.600 -0.008 0.000 1.048 12 K CA 1.641 57.920 56.287 -0.014 0.000 0.940 12 K CB -0.192 32.303 32.500 -0.008 0.000 0.729 12 K HN 0.575 nan 8.250 nan 0.000 0.451 13 D N -1.065 119.336 120.400 0.001 0.000 2.328 13 D HA 0.194 4.832 4.640 -0.003 0.000 0.221 13 D C 0.594 176.895 176.300 0.003 0.000 1.072 13 D CA 0.848 54.854 54.000 0.011 0.000 0.850 13 D CB 0.255 41.074 40.800 0.032 0.000 0.922 13 D HN 0.406 nan 8.370 nan 0.000 0.516 14 G N -0.590 108.197 108.800 -0.021 0.000 2.306 14 G HA2 0.279 4.237 3.960 -0.003 0.000 0.262 14 G HA3 0.279 4.237 3.960 -0.003 0.000 0.262 14 G C -0.782 174.062 174.900 -0.094 0.000 1.263 14 G CA -0.390 44.683 45.100 -0.045 0.000 1.088 14 G HN 0.437 nan 8.290 nan 0.000 0.489 15 A N -1.142 121.589 122.820 -0.147 0.000 2.293 15 A HA 0.848 5.166 4.320 -0.003 0.000 0.302 15 A C 0.345 177.802 177.584 -0.212 0.000 1.119 15 A CA 0.423 52.249 52.037 -0.351 0.000 0.823 15 A CB -0.154 18.505 19.000 -0.568 0.000 1.097 15 A HN 2.011 nan 8.150 nan 0.000 0.491 16 F N -0.664 119.214 119.950 -0.120 0.000 2.460 16 F HA -0.121 4.404 4.527 -0.003 0.000 0.328 16 F C 0.316 176.052 175.800 -0.106 0.000 1.081 16 F CA 0.552 58.442 58.000 -0.183 0.000 1.136 16 F CB -1.739 37.122 39.000 -0.232 0.000 1.527 16 F HN 0.725 nan 8.300 nan 0.000 0.806 17 V N -1.345 118.563 119.914 -0.009 0.000 2.962 17 V HA 0.784 4.902 4.120 -0.003 0.000 0.313 17 V C -0.301 175.759 176.094 -0.057 0.000 1.099 17 V CA -1.438 60.885 62.300 0.039 0.000 0.971 17 V CB 2.329 34.182 31.823 0.050 0.000 1.028 17 V HN 0.206 nan 8.190 nan 0.000 0.430 18 F N 1.076 121.079 119.950 0.089 0.000 2.394 18 F HA 0.642 5.168 4.527 -0.002 0.000 0.340 18 F C 0.732 176.599 175.800 0.112 0.000 1.105 18 F CA 0.022 58.099 58.000 0.130 0.000 1.124 18 F CB 1.449 40.560 39.000 0.186 0.000 1.145 18 F HN 0.598 nan 8.300 nan 0.000 0.505 19 E N 4.819 125.187 120.200 0.280 0.000 2.241 19 E HA 0.272 4.620 4.350 -0.003 0.000 0.263 19 E C -2.545 174.177 176.600 0.204 0.000 0.882 19 E CA -2.186 54.329 56.400 0.191 0.000 0.769 19 E CB 2.120 31.884 29.700 0.108 0.000 1.185 19 E HN 0.210 nan 8.360 nan 0.000 0.415 20 P HA 0.063 nan 4.420 nan 0.000 0.274 20 P C -0.135 177.252 177.300 0.145 0.000 1.231 20 P CA -0.083 63.084 63.100 0.112 0.000 0.790 20 P CB 1.274 33.009 31.700 0.058 0.000 0.951 21 A N 1.629 124.524 122.820 0.124 0.000 2.178 21 A HA 0.160 4.478 4.320 -0.003 0.000 0.211 21 A C 0.817 178.439 177.584 0.063 0.000 1.157 21 A CA 0.760 52.876 52.037 0.131 0.000 0.780 21 A CB -0.531 18.546 19.000 0.128 0.000 0.828 21 A HN 0.665 nan 8.150 nan 0.000 0.476 22 S N -1.023 114.698 115.700 0.034 0.000 2.572 22 S HA 0.689 5.157 4.470 -0.003 0.000 0.274 22 S C -1.272 173.305 174.600 -0.040 0.000 1.150 22 S CA -0.653 57.544 58.200 -0.006 0.000 0.944 22 S CB 1.510 64.707 63.200 -0.005 0.000 1.071 22 S HN 0.740 nan 8.310 nan 0.000 0.479 23 L N 1.591 122.761 121.223 -0.088 0.000 2.482 23 L HA 0.678 5.016 4.340 -0.003 0.000 0.263 23 L C -1.282 175.456 176.870 -0.220 0.000 0.957 23 L CA -0.361 54.380 54.840 -0.165 0.000 0.836 23 L CB 2.076 44.015 42.059 -0.200 0.000 1.324 23 L HN 0.894 nan 8.230 nan 0.000 0.406 24 K N 4.067 124.316 120.400 -0.251 0.000 2.182 24 K HA 0.790 5.108 4.320 -0.003 0.000 0.262 24 K C -1.250 175.116 176.600 -0.389 0.000 0.957 24 K CA -0.399 55.738 56.287 -0.251 0.000 0.842 24 K CB 1.649 34.057 32.500 -0.154 0.000 1.099 24 K HN 0.647 nan 8.250 nan 0.000 0.438 25 V N -0.551 119.163 119.914 -0.332 0.000 3.160 25 V HA 0.850 4.968 4.120 -0.003 0.000 0.310 25 V C -0.764 175.271 176.094 -0.098 0.000 1.181 25 V CA -1.103 61.013 62.300 -0.307 0.000 1.047 25 V CB 1.451 33.075 31.823 -0.332 0.000 1.068 25 V HN 0.823 nan 8.190 nan 0.000 0.441 26 A N 1.502 124.332 122.820 0.016 0.000 2.279 26 A HA 0.916 5.234 4.320 -0.003 0.000 0.303 26 A C -2.661 174.962 177.584 0.065 0.000 1.108 26 A CA -1.961 50.102 52.037 0.044 0.000 0.830 26 A CB 0.201 19.242 19.000 0.069 0.000 1.106 26 A HN 0.814 nan 8.150 nan 0.000 0.493 27 P HA 0.254 nan 4.420 nan 0.000 0.264 27 P C 0.940 178.290 177.300 0.083 0.000 1.193 27 P CA 1.943 65.096 63.100 0.088 0.000 0.763 27 P CB 0.608 32.356 31.700 0.080 0.000 0.810 28 G N 1.876 110.733 108.800 0.095 0.000 2.194 28 G HA2 -0.183 3.774 3.960 -0.003 0.000 0.236 28 G HA3 -0.183 3.774 3.960 -0.003 0.000 0.236 28 G C 0.068 175.016 174.900 0.081 0.000 0.987 28 G CA -0.284 44.859 45.100 0.072 0.000 0.635 28 G HN 0.480 nan 8.290 nan 0.000 0.520 29 D N 0.975 121.450 120.400 0.125 0.000 2.358 29 D HA 0.562 5.200 4.640 -0.003 0.000 0.244 29 D C 1.032 177.447 176.300 0.191 0.000 1.163 29 D CA 1.096 55.196 54.000 0.167 0.000 0.945 29 D CB 1.168 42.130 40.800 0.270 0.000 1.152 29 D HN 0.506 nan 8.370 nan 0.000 0.451 30 T N -2.812 111.845 114.554 0.172 0.000 2.908 30 T HA 0.657 5.005 4.350 -0.003 0.000 0.290 30 T C -0.622 174.196 174.700 0.196 0.000 1.034 30 T CA -0.798 61.383 62.100 0.135 0.000 1.010 30 T CB 1.177 70.042 68.868 -0.005 0.000 1.068 30 T HN 0.027 nan 8.240 nan 0.000 0.481 31 V N 2.308 122.325 119.914 0.173 0.000 2.540 31 V HA 0.551 4.669 4.120 -0.003 0.000 0.302 31 V C 0.070 176.071 176.094 -0.155 0.000 1.035 31 V CA -0.757 61.546 62.300 0.004 0.000 0.873 31 V CB 2.052 33.836 31.823 -0.065 0.000 0.992 31 V HN 1.145 nan 8.190 nan 0.000 0.428 32 T N 5.337 119.766 114.554 -0.209 0.000 2.758 32 T HA 0.564 4.912 4.350 -0.003 0.000 0.285 32 T C -0.500 174.050 174.700 -0.251 0.000 0.981 32 T CA -0.045 61.960 62.100 -0.157 0.000 0.965 32 T CB 0.262 69.071 68.868 -0.098 0.000 0.927 32 T HN 0.291 nan 8.240 nan 0.000 0.448 33 F N 3.430 123.440 119.950 0.099 0.000 2.424 33 F HA 0.459 4.984 4.527 -0.003 0.000 0.356 33 F C 0.558 176.401 175.800 0.073 0.000 1.110 33 F CA -0.827 57.262 58.000 0.150 0.000 1.161 33 F CB 0.342 39.516 39.000 0.290 0.000 1.115 33 F HN 0.345 nan 8.300 nan 0.000 0.507 34 I N 6.334 126.956 120.570 0.086 0.000 2.382 34 I HA 0.279 4.447 4.170 -0.003 0.000 0.286 34 I C -2.362 173.777 176.117 0.037 0.000 1.002 34 I CA -2.274 59.011 61.300 -0.025 0.000 1.135 34 I CB 1.972 39.804 38.000 -0.281 0.000 1.288 34 I HN 0.288 nan 8.210 nan 0.000 0.448 35 P HA 0.151 nan 4.420 nan 0.000 0.282 35 P C 0.290 177.684 177.300 0.156 0.000 1.274 35 P CA -0.174 63.017 63.100 0.151 0.000 0.770 35 P CB 1.473 33.278 31.700 0.174 0.000 0.867 36 T N 1.063 115.728 114.554 0.185 0.000 2.857 36 T HA 0.003 4.351 4.350 -0.003 0.000 0.266 36 T C 0.541 175.331 174.700 0.150 0.000 1.048 36 T CA 1.308 63.514 62.100 0.177 0.000 1.139 36 T CB -0.115 68.847 68.868 0.155 0.000 0.874 36 T HN 0.484 nan 8.240 nan 0.000 0.455 37 D N 0.615 121.136 120.400 0.202 0.000 2.419 37 D HA 0.338 4.976 4.640 -0.003 0.000 0.234 37 D C -0.395 176.009 176.300 0.173 0.000 1.014 37 D CA -0.678 53.435 54.000 0.189 0.000 0.919 37 D CB 1.441 42.388 40.800 0.244 0.000 1.366 37 D HN -0.139 nan 8.370 nan 0.000 0.490 38 K N -0.098 120.341 120.400 0.066 0.000 2.319 38 K HA 0.426 4.743 4.320 -0.003 0.000 0.265 38 K C 1.048 177.534 176.600 -0.191 0.000 1.000 38 K CA 0.035 56.313 56.287 -0.014 0.000 0.943 38 K CB 0.783 33.281 32.500 -0.005 0.000 0.950 38 K HN 0.804 nan 8.250 nan 0.000 0.485 39 G N 1.584 110.244 108.800 -0.234 0.000 2.192 39 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.193 39 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.193 39 G C -0.181 174.468 174.900 -0.419 0.000 0.999 39 G CA -0.391 44.515 45.100 -0.323 0.000 0.659 39 G HN 0.623 nan 8.290 nan 0.000 0.503 40 H N 0.761 119.859 119.070 0.046 0.000 2.616 40 H HA 0.713 5.266 4.556 -0.004 0.000 0.353 40 H C 0.305 175.633 175.328 0.000 0.000 1.170 40 H CA 0.134 56.197 56.048 0.025 0.000 1.212 40 H CB 1.872 31.651 29.762 0.029 0.000 1.653 40 H HN 0.528 nan 8.280 nan 0.000 0.537 41 N N -0.216 118.559 118.700 0.126 0.000 3.204 41 N HA 0.377 5.115 4.740 -0.003 0.000 0.285 41 N C -1.575 173.998 175.510 0.106 0.000 1.536 41 N CA -0.693 52.397 53.050 0.067 0.000 0.832 41 N CB 2.120 40.596 38.487 -0.018 0.000 1.645 41 N HN 0.357 nan 8.380 nan 0.000 0.586 42 V N -0.952 118.982 119.914 0.033 0.000 2.709 42 V HA 0.630 4.748 4.120 -0.003 0.000 0.308 42 V C -1.308 174.780 176.094 -0.010 0.000 1.062 42 V CA -0.407 61.918 62.300 0.041 0.000 0.901 42 V CB 1.542 33.276 31.823 -0.148 0.000 1.003 42 V HN 0.907 nan 8.190 nan 0.000 0.425 43 E N 3.155 123.279 120.200 -0.127 0.000 2.321 43 E HA 0.426 4.774 4.350 -0.003 0.000 0.278 43 E C -0.966 175.299 176.600 -0.557 0.000 0.902 43 E CA -0.609 55.581 56.400 -0.350 0.000 0.758 43 E CB 2.131 31.674 29.700 -0.262 0.000 1.213 43 E HN 0.697 nan 8.360 nan 0.000 0.426 44 T N 4.116 118.140 114.554 -0.882 0.000 2.905 44 T HA 0.093 4.441 4.350 -0.003 0.000 0.299 44 T C 0.545 175.018 174.700 -0.379 0.000 1.024 44 T CA 0.378 62.097 62.100 -0.634 0.000 1.151 44 T CB -0.106 68.427 68.868 -0.559 0.000 0.987 44 T HN 0.307 nan 8.240 nan 0.000 0.535 45 I N 3.501 123.904 120.570 -0.279 0.000 2.396 45 I HA 0.156 4.324 4.170 -0.003 0.000 0.289 45 I C 0.942 176.970 176.117 -0.147 0.000 1.056 45 I CA -0.474 60.693 61.300 -0.222 0.000 1.365 45 I CB 0.622 38.532 38.000 -0.150 0.000 1.407 45 I HN 0.520 nan 8.210 nan 0.000 0.509 46 K N 5.306 125.628 120.400 -0.129 0.000 2.530 46 K HA -0.004 4.314 4.320 -0.003 0.000 0.280 46 K C 1.124 177.691 176.600 -0.056 0.000 1.004 46 K CA 1.189 57.426 56.287 -0.083 0.000 1.071 46 K CB 0.162 32.627 32.500 -0.060 0.000 0.876 46 K HN 0.955 nan 8.250 nan 0.000 0.487 47 G N 3.697 112.462 108.800 -0.057 0.000 2.179 47 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 47 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 47 G C 0.251 175.116 174.900 -0.058 0.000 0.977 47 G CA 0.527 45.599 45.100 -0.047 0.000 0.641 47 G HN 0.622 nan 8.290 nan 0.000 0.533 48 M N 0.167 119.723 119.600 -0.075 0.000 3.075 48 M HA 0.565 5.043 4.480 -0.003 0.000 0.340 48 M C -0.232 175.984 176.300 -0.141 0.000 1.329 48 M CA -0.022 55.226 55.300 -0.087 0.000 0.778 48 M CB 0.922 33.489 32.600 -0.054 0.000 1.389 48 M HN 0.277 nan 8.290 nan 0.000 0.499 49 I N 1.081 121.546 120.570 -0.175 0.000 2.548 49 I HA 0.554 4.722 4.170 -0.003 0.000 0.287 49 I C -2.558 173.402 176.117 -0.262 0.000 1.103 49 I CA -1.850 59.293 61.300 -0.261 0.000 1.049 49 I CB 2.590 40.523 38.000 -0.112 0.000 1.232 49 I HN 0.034 nan 8.210 nan 0.000 0.429 50 P HA 0.066 nan 4.420 nan 0.000 0.267 50 P C -1.112 176.132 177.300 -0.092 0.000 1.200 50 P CA 0.064 63.033 63.100 -0.220 0.000 0.772 50 P CB 0.350 31.914 31.700 -0.227 0.000 0.855 51 D N 1.275 121.643 120.400 -0.053 0.000 2.581 51 D HA 0.186 4.824 4.640 -0.003 0.000 0.238 51 D C 1.408 177.715 176.300 0.011 0.000 1.145 51 D CA 2.046 56.035 54.000 -0.018 0.000 0.866 51 D CB -0.420 40.373 40.800 -0.013 0.000 1.151 51 D HN 0.656 nan 8.370 nan 0.000 0.500 52 G N 2.238 111.051 108.800 0.022 0.000 2.213 52 G HA2 -0.153 3.804 3.960 -0.003 0.000 0.236 52 G HA3 -0.153 3.804 3.960 -0.003 0.000 0.236 52 G C 0.489 175.432 174.900 0.071 0.000 0.991 52 G CA 0.149 45.274 45.100 0.042 0.000 0.629 52 G HN 0.965 nan 8.290 nan 0.000 0.517 53 A N -0.011 122.866 122.820 0.095 0.000 2.332 53 A HA 0.672 4.990 4.320 -0.003 0.000 0.258 53 A C 0.302 177.972 177.584 0.142 0.000 1.087 53 A CA 0.724 52.864 52.037 0.172 0.000 0.802 53 A CB 0.603 19.787 19.000 0.307 0.000 1.042 53 A HN 0.780 nan 8.150 nan 0.000 0.489 54 E N 0.696 120.997 120.200 0.169 0.000 2.081 54 E HA 0.527 4.875 4.350 -0.003 0.000 0.281 54 E C 0.124 176.846 176.600 0.203 0.000 0.986 54 E CA 0.033 56.519 56.400 0.143 0.000 0.796 54 E CB 0.858 30.626 29.700 0.114 0.000 1.085 54 E HN 0.827 nan 8.360 nan 0.000 0.398 55 A N 4.104 126.992 122.820 0.114 0.000 2.406 55 A HA 0.506 4.824 4.320 -0.003 0.000 0.243 55 A C -0.525 177.125 177.584 0.110 0.000 1.082 55 A CA -0.048 52.002 52.037 0.021 0.000 0.786 55 A CB -0.117 18.846 19.000 -0.061 0.000 1.029 55 A HN 0.656 nan 8.150 nan 0.000 0.495 56 F N -1.473 118.481 119.950 0.006 0.000 2.662 56 F HA 0.804 5.330 4.527 -0.002 0.000 0.312 56 F C -0.738 174.995 175.800 -0.112 0.000 1.113 56 F CA -1.161 56.830 58.000 -0.015 0.000 0.951 56 F CB 1.904 40.953 39.000 0.081 0.000 1.344 56 F HN 0.553 nan 8.300 nan 0.000 0.462 57 K N 2.140 122.580 120.400 0.068 0.000 2.656 57 K HA 0.424 4.742 4.320 -0.003 0.000 0.253 57 K C -1.175 175.303 176.600 -0.204 0.000 1.002 57 K CA -0.377 55.855 56.287 -0.091 0.000 0.880 57 K CB 1.722 34.154 32.500 -0.113 0.000 1.232 57 K HN 1.068 nan 8.250 nan 0.000 0.456 58 S N 2.858 118.322 115.700 -0.392 0.000 2.614 58 S HA 0.344 4.811 4.470 -0.003 0.000 0.265 58 S C -0.063 174.415 174.600 -0.203 0.000 1.303 58 S CA -0.637 57.239 58.200 -0.539 0.000 1.000 58 S CB 1.070 63.818 63.200 -0.753 0.000 0.935 58 S HN 0.536 nan 8.310 nan 0.000 0.551 59 K N 0.799 121.131 120.400 -0.113 0.000 2.185 59 K HA 0.317 4.635 4.320 -0.003 0.000 0.271 59 K C 0.194 176.779 176.600 -0.025 0.000 1.013 59 K CA -0.506 55.752 56.287 -0.047 0.000 0.943 59 K CB 0.793 33.287 32.500 -0.010 0.000 0.998 59 K HN 0.660 nan 8.250 nan 0.000 0.468 60 I N 3.362 123.916 120.570 -0.027 0.000 2.919 60 I HA -0.280 3.888 4.170 -0.003 0.000 0.303 60 I C 0.116 176.238 176.117 0.007 0.000 1.221 60 I CA 0.947 62.236 61.300 -0.019 0.000 1.444 60 I CB 0.135 38.108 38.000 -0.045 0.000 1.331 60 I HN 0.812 nan 8.210 nan 0.000 0.572 61 N N 3.266 121.983 118.700 0.029 0.000 2.972 61 N HA -0.198 4.540 4.740 -0.003 0.000 0.225 61 N C -0.479 175.072 175.510 0.068 0.000 0.883 61 N CA 1.194 54.271 53.050 0.046 0.000 1.010 61 N CB -0.984 37.517 38.487 0.023 0.000 1.052 61 N HN 0.702 nan 8.380 nan 0.000 0.598 62 E N 1.251 121.498 120.200 0.079 0.000 2.301 62 E HA 0.209 4.557 4.350 -0.003 0.000 0.275 62 E C 0.009 176.698 176.600 0.147 0.000 1.030 62 E CA -0.622 55.841 56.400 0.105 0.000 0.852 62 E CB 0.547 30.320 29.700 0.122 0.000 1.060 62 E HN 0.108 nan 8.360 nan 0.000 0.401 63 N N 2.087 120.865 118.700 0.130 0.000 2.483 63 N HA -0.001 4.737 4.740 -0.003 0.000 0.264 63 N C -1.115 174.522 175.510 0.212 0.000 1.197 63 N CA 0.579 53.715 53.050 0.142 0.000 0.927 63 N CB 0.246 38.774 38.487 0.069 0.000 1.065 63 N HN 0.415 nan 8.380 nan 0.000 0.461 64 Y N 1.146 121.508 120.300 0.104 0.000 2.329 64 Y HA 0.246 4.793 4.550 -0.004 0.000 0.328 64 Y C -0.345 175.607 175.900 0.086 0.000 0.992 64 Y CA -0.924 57.222 58.100 0.077 0.000 1.151 64 Y CB 1.088 39.596 38.460 0.080 0.000 1.150 64 Y HN 0.331 nan 8.280 nan 0.000 0.450 65 K N 5.397 125.539 120.400 -0.429 0.000 2.211 65 K HA 0.702 5.019 4.320 -0.003 0.000 0.275 65 K C -1.777 174.492 176.600 -0.552 0.000 1.024 65 K CA -0.564 55.522 56.287 -0.335 0.000 0.887 65 K CB 0.884 33.234 32.500 -0.250 0.000 1.084 65 K HN 0.514 nan 8.250 nan 0.000 0.463 66 V N 3.342 123.027 119.914 -0.382 0.000 2.540 66 V HA 0.276 4.394 4.120 -0.003 0.000 0.302 66 V C -0.422 175.383 176.094 -0.481 0.000 1.035 66 V CA -0.871 61.092 62.300 -0.563 0.000 0.873 66 V CB 1.964 33.335 31.823 -0.753 0.000 0.992 66 V HN 0.823 nan 8.190 nan 0.000 0.428 67 T N 5.418 119.704 114.554 -0.448 0.000 2.767 67 T HA 0.605 4.953 4.350 -0.003 0.000 0.288 67 T C -0.605 173.856 174.700 -0.399 0.000 0.963 67 T CA 0.079 62.012 62.100 -0.279 0.000 1.019 67 T CB 0.263 69.041 68.868 -0.150 0.000 0.923 67 T HN 0.308 nan 8.240 nan 0.000 0.468 68 F N 2.186 122.077 119.950 -0.098 0.000 2.415 68 F HA 0.385 4.909 4.527 -0.005 0.000 0.348 68 F C 1.668 177.446 175.800 -0.036 0.000 1.119 68 F CA -0.734 57.180 58.000 -0.143 0.000 1.069 68 F CB 1.725 40.546 39.000 -0.298 0.000 1.124 68 F HN 0.697 nan 8.300 nan 0.000 0.472 69 T N -0.499 114.157 114.554 0.170 0.000 3.098 69 T HA 0.397 4.745 4.350 -0.003 0.000 0.246 69 T C 0.806 175.614 174.700 0.179 0.000 0.983 69 T CA 0.259 62.443 62.100 0.141 0.000 1.094 69 T CB -0.206 68.714 68.868 0.087 0.000 1.035 69 T HN 0.504 nan 8.240 nan 0.000 0.456 70 A N 4.229 127.200 122.820 0.252 0.000 2.451 70 A HA 0.608 4.926 4.320 -0.003 0.000 0.266 70 A C -2.522 175.233 177.584 0.285 0.000 1.119 70 A CA -1.330 50.849 52.037 0.237 0.000 0.786 70 A CB -0.365 18.771 19.000 0.227 0.000 1.061 70 A HN 0.343 nan 8.150 nan 0.000 0.503 71 P HA 0.454 nan 4.420 nan 0.000 0.269 71 P C 0.670 178.051 177.300 0.135 0.000 1.215 71 P CA 1.003 64.197 63.100 0.157 0.000 0.780 71 P CB 0.867 32.620 31.700 0.088 0.000 0.898 72 G N -0.471 108.408 108.800 0.132 0.000 2.346 72 G HA2 0.166 4.124 3.960 -0.003 0.000 0.294 72 G HA3 0.166 4.124 3.960 -0.003 0.000 0.294 72 G C -1.700 173.242 174.900 0.070 0.000 1.294 72 G CA -0.749 44.371 45.100 0.034 0.000 0.962 72 G HN 0.421 nan 8.290 nan 0.000 0.508 73 V N 0.279 120.165 119.914 -0.046 0.000 2.547 73 V HA 0.689 4.807 4.120 -0.003 0.000 0.299 73 V C -0.985 175.047 176.094 -0.104 0.000 1.040 73 V CA -0.571 61.739 62.300 0.015 0.000 0.913 73 V CB 1.411 33.227 31.823 -0.011 0.000 0.992 73 V HN 0.620 nan 8.190 nan 0.000 0.449 74 Y N 1.821 122.113 120.300 -0.012 0.000 2.326 74 Y HA 0.658 5.207 4.550 -0.000 0.000 0.331 74 Y C 0.722 176.621 175.900 -0.001 0.000 0.962 74 Y CA -0.661 57.462 58.100 0.039 0.000 1.167 74 Y CB 1.912 40.468 38.460 0.159 0.000 1.148 74 Y HN 0.724 nan 8.280 nan 0.000 0.463 75 G N 2.202 111.045 108.800 0.071 0.000 2.372 75 G HA2 0.545 4.503 3.960 -0.003 0.000 0.283 75 G HA3 0.545 4.503 3.960 -0.003 0.000 0.283 75 G C -0.743 174.131 174.900 -0.044 0.000 1.177 75 G CA -0.543 44.561 45.100 0.007 0.000 0.842 75 G HN 0.640 nan 8.290 nan 0.000 0.503 76 V N -0.154 119.686 119.914 -0.123 0.000 3.040 76 V HA 0.965 5.083 4.120 -0.003 0.000 0.312 76 V C -0.563 175.354 176.094 -0.294 0.000 1.115 76 V CA -1.271 60.881 62.300 -0.247 0.000 0.998 76 V CB 1.919 33.572 31.823 -0.284 0.000 1.042 76 V HN 1.049 nan 8.190 nan 0.000 0.433 77 K N 1.605 121.868 120.400 -0.229 0.000 2.482 77 K HA 0.733 5.050 4.320 -0.003 0.000 0.257 77 K C -1.220 175.480 176.600 0.167 0.000 0.969 77 K CA -0.591 55.677 56.287 -0.031 0.000 0.842 77 K CB 1.931 34.246 32.500 -0.308 0.000 1.359 77 K HN 0.872 nan 8.250 nan 0.000 0.441 78 C N 2.386 121.903 119.300 0.361 0.000 2.347 78 C HA 0.263 4.721 4.460 -0.003 0.000 0.353 78 C C 1.536 176.575 174.990 0.082 0.000 1.273 78 C CA -0.047 59.110 59.018 0.231 0.000 1.861 78 C CB -0.143 27.750 27.740 0.254 0.000 2.420 78 C HN 0.931 nan 8.230 nan 0.000 0.542 79 T N 6.222 120.764 114.554 -0.020 0.000 2.622 79 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 79 T C -0.646 174.017 174.700 -0.062 0.000 1.047 79 T CA 2.332 64.391 62.100 -0.068 0.000 1.159 79 T CB -0.969 67.843 68.868 -0.094 0.000 0.863 79 T HN 0.787 nan 8.240 nan 0.000 0.422 80 P HA -0.038 nan 4.420 nan 0.000 0.221 80 P C 0.528 177.643 177.300 -0.310 0.000 1.150 80 P CA 1.316 64.234 63.100 -0.303 0.000 0.800 80 P CB -0.174 31.199 31.700 -0.546 0.000 0.787 81 H N -3.176 115.866 119.070 -0.047 0.000 2.549 81 H HA 0.087 4.641 4.556 -0.003 0.000 0.279 81 H C 1.555 176.937 175.328 0.090 0.000 1.018 81 H CA -0.411 55.575 56.048 -0.105 0.000 1.175 81 H CB -0.136 29.476 29.762 -0.249 0.000 1.485 81 H HN -0.042 nan 8.280 nan 0.000 0.543 82 Y N 1.498 121.841 120.300 0.071 0.000 2.151 82 Y HA -0.194 4.353 4.550 -0.005 0.000 0.284 82 Y C 2.361 178.302 175.900 0.069 0.000 1.166 82 Y CA 1.824 59.968 58.100 0.074 0.000 1.163 82 Y CB -0.656 37.822 38.460 0.029 0.000 0.974 82 Y HN 0.208 nan 8.280 nan 0.000 0.511 83 G N -0.688 108.129 108.800 0.027 0.000 2.471 83 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 83 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 83 G C 1.413 176.311 174.900 -0.004 0.000 1.125 83 G CA 0.678 45.729 45.100 -0.082 0.000 0.775 83 G HN 0.353 nan 8.290 nan 0.000 0.548 84 M N 0.321 119.972 119.600 0.086 0.000 2.495 84 M HA 0.205 4.683 4.480 -0.003 0.000 0.237 84 M C 1.678 178.074 176.300 0.159 0.000 1.131 84 M CA 0.766 56.154 55.300 0.146 0.000 1.032 84 M CB 0.075 32.825 32.600 0.250 0.000 1.513 84 M HN 0.390 nan 8.290 nan 0.000 0.488 85 G N 1.893 110.774 108.800 0.135 0.000 2.132 85 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.228 85 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.228 85 G C 0.169 175.211 174.900 0.238 0.000 1.000 85 G CA 0.059 45.249 45.100 0.150 0.000 0.693 85 G HN 0.492 nan 8.290 nan 0.000 0.515 86 M N 1.403 121.187 119.600 0.307 0.000 2.618 86 M HA 0.503 4.981 4.480 -0.003 0.000 0.322 86 M C 0.422 177.045 176.300 0.538 0.000 1.471 86 M CA -0.196 55.334 55.300 0.383 0.000 1.450 86 M CB 0.100 32.895 32.600 0.325 0.000 1.444 86 M HN 0.703 nan 8.290 nan 0.000 0.471 87 V N 1.579 121.787 119.914 0.490 0.000 3.147 87 V HA 1.097 5.215 4.120 -0.003 0.000 0.306 87 V C -0.500 175.629 176.094 0.058 0.000 1.209 87 V CA -0.482 61.954 62.300 0.226 0.000 1.023 87 V CB 1.521 33.459 31.823 0.191 0.000 1.059 87 V HN 0.708 nan 8.190 nan 0.000 0.435 88 G N 0.144 108.777 108.800 -0.278 0.000 2.695 88 G HA2 0.848 4.806 3.960 -0.003 0.000 0.290 88 G HA3 0.848 4.806 3.960 -0.003 0.000 0.290 88 G C -1.144 173.689 174.900 -0.112 0.000 1.410 88 G CA -0.233 44.751 45.100 -0.192 0.000 0.844 88 G HN 2.085 nan 8.290 nan 0.000 0.478 89 V N -2.127 117.766 119.914 -0.035 0.000 2.789 89 V HA 0.870 4.988 4.120 -0.003 0.000 0.311 89 V C -0.997 175.085 176.094 -0.020 0.000 1.073 89 V CA -0.993 61.303 62.300 -0.006 0.000 0.921 89 V CB 1.587 33.411 31.823 0.002 0.000 1.009 89 V HN 0.725 nan 8.190 nan 0.000 0.426 90 V N 4.726 124.625 119.914 -0.025 0.000 2.444 90 V HA 0.511 4.629 4.120 -0.003 0.000 0.294 90 V C -0.153 175.880 176.094 -0.102 0.000 1.022 90 V CA -0.326 61.869 62.300 -0.176 0.000 0.850 90 V CB 1.379 32.911 31.823 -0.485 0.000 0.992 90 V HN 1.100 nan 8.190 nan 0.000 0.426 91 Q N 3.685 123.413 119.800 -0.120 0.000 2.278 91 Q HA 0.623 4.961 4.340 -0.003 0.000 0.257 91 Q C -1.520 174.421 176.000 -0.099 0.000 0.928 91 Q CA -0.433 55.339 55.803 -0.052 0.000 0.932 91 Q CB 1.891 30.597 28.738 -0.052 0.000 1.221 91 Q HN 0.597 nan 8.270 nan 0.000 0.434 92 V N 4.443 124.357 119.914 0.001 0.000 2.326 92 V HA 0.708 4.826 4.120 -0.003 0.000 0.281 92 V C 0.315 176.435 176.094 0.042 0.000 1.015 92 V CA 0.305 62.606 62.300 0.001 0.000 0.823 92 V CB 0.475 32.357 31.823 0.098 0.000 1.009 92 V HN 1.058 nan 8.190 nan 0.000 0.436 93 G N 4.463 113.269 108.800 0.009 0.000 2.707 93 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.686 93 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.686 93 G C -0.188 174.714 174.900 0.004 0.000 1.315 93 G CA -0.129 44.982 45.100 0.018 0.000 0.832 93 G HN 0.577 nan 8.290 nan 0.000 0.573 94 D N 0.194 120.597 120.400 0.006 0.000 2.354 94 D HA 0.390 5.028 4.640 -0.003 0.000 0.209 94 D C 1.615 177.916 176.300 0.001 0.000 1.015 94 D CA 1.399 55.398 54.000 -0.001 0.000 0.867 94 D CB 0.440 41.240 40.800 0.001 0.000 0.933 94 D HN 1.166 nan 8.370 nan 0.000 0.520 95 A N 1.672 124.495 122.820 0.007 0.000 3.355 95 A HA 0.326 4.644 4.320 -0.003 0.000 0.290 95 A C -2.410 175.179 177.584 0.007 0.000 0.973 95 A CA -0.952 51.088 52.037 0.005 0.000 0.933 95 A CB 0.224 19.228 19.000 0.006 0.000 1.138 95 A HN -0.142 nan 8.150 nan 0.000 0.490 96 P HA 0.171 nan 4.420 nan 0.000 0.260 96 P C 0.984 178.282 177.300 -0.004 0.000 1.207 96 P CA 0.563 63.666 63.100 0.006 0.000 0.780 96 P CB 1.159 32.861 31.700 0.003 0.000 0.789 97 A N 4.821 127.639 122.820 -0.003 0.000 1.972 97 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 97 A C 1.634 179.207 177.584 -0.019 0.000 1.169 97 A CA 1.586 53.618 52.037 -0.009 0.000 0.635 97 A CB -0.755 18.242 19.000 -0.005 0.000 0.810 97 A HN 0.655 nan 8.150 nan 0.000 0.446 98 N N 0.008 118.688 118.700 -0.033 0.000 2.314 98 N HA 0.032 4.770 4.740 -0.003 0.000 0.200 98 N C 1.054 176.539 175.510 -0.042 0.000 1.135 98 N CA 0.395 53.418 53.050 -0.046 0.000 0.835 98 N CB -0.318 38.123 38.487 -0.077 0.000 0.989 98 N HN 0.282 nan 8.380 nan 0.000 0.478 99 L N 1.123 122.328 121.223 -0.029 0.000 2.013 99 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 99 L C 1.848 178.706 176.870 -0.020 0.000 1.073 99 L CA 1.975 56.802 54.840 -0.023 0.000 0.753 99 L CB -0.479 41.571 42.059 -0.015 0.000 0.890 99 L HN 0.024 nan 8.230 nan 0.000 0.432 100 E N -0.039 120.150 120.200 -0.017 0.000 2.072 100 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 100 E C 2.270 178.860 176.600 -0.017 0.000 0.982 100 E CA 1.254 57.645 56.400 -0.014 0.000 0.803 100 E CB -0.704 28.989 29.700 -0.011 0.000 0.755 100 E HN 0.612 nan 8.360 nan 0.000 0.453 101 A N 1.572 124.379 122.820 -0.022 0.000 1.908 101 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 101 A C 2.511 180.079 177.584 -0.026 0.000 1.181 101 A CA 2.019 54.042 52.037 -0.024 0.000 0.627 101 A CB -0.889 18.093 19.000 -0.030 0.000 0.818 101 A HN 0.217 nan 8.150 nan 0.000 0.445 102 V N -2.192 117.703 119.914 -0.032 0.000 2.913 102 V HA -0.151 3.967 4.120 -0.003 0.000 0.260 102 V C 1.750 177.835 176.094 -0.016 0.000 1.098 102 V CA 2.151 64.432 62.300 -0.032 0.000 1.121 102 V CB -0.899 30.899 31.823 -0.042 0.000 0.714 102 V HN 0.511 nan 8.190 nan 0.000 0.487 103 K N 1.302 121.694 120.400 -0.012 0.000 2.360 103 K HA 0.048 4.366 4.320 -0.003 0.000 0.201 103 K C 1.993 178.591 176.600 -0.003 0.000 1.046 103 K CA 1.177 57.461 56.287 -0.005 0.000 0.945 103 K CB -0.378 32.119 32.500 -0.005 0.000 0.750 103 K HN 0.650 nan 8.250 nan 0.000 0.464 104 G N 0.696 109.492 108.800 -0.007 0.000 2.939 104 G HA2 0.142 4.100 3.960 -0.003 0.000 0.210 104 G HA3 0.142 4.100 3.960 -0.003 0.000 0.210 104 G C 0.315 175.213 174.900 -0.002 0.000 1.160 104 G CA -0.029 45.068 45.100 -0.005 0.000 0.770 104 G HN 0.264 nan 8.290 nan 0.000 0.543 105 A N 0.810 123.629 122.820 -0.001 0.000 2.462 105 A HA 0.496 4.814 4.320 -0.003 0.000 0.243 105 A C 0.319 177.914 177.584 0.018 0.000 1.076 105 A CA -0.070 51.971 52.037 0.006 0.000 0.773 105 A CB 0.477 19.480 19.000 0.004 0.000 1.010 105 A HN 0.090 nan 8.150 nan 0.000 0.493 106 K N 2.518 122.932 120.400 0.024 0.000 2.249 106 K HA 0.323 4.641 4.320 -0.003 0.000 0.280 106 K C -0.568 176.067 176.600 0.060 0.000 1.033 106 K CA -0.069 56.234 56.287 0.028 0.000 0.946 106 K CB 0.664 33.176 32.500 0.020 0.000 1.005 106 K HN 0.767 nan 8.250 nan 0.000 0.469 107 N N 2.366 121.082 118.700 0.027 0.000 2.331 107 N HA 0.357 5.095 4.740 -0.003 0.000 0.280 107 N C -2.683 172.755 175.510 -0.121 0.000 1.155 107 N CA -1.244 51.802 53.050 -0.007 0.000 0.822 107 N CB 2.218 40.723 38.487 0.030 0.000 1.619 107 N HN 0.277 nan 8.380 nan 0.000 0.476 108 P HA 0.040 nan 4.420 nan 0.000 0.269 108 P C 0.787 177.995 177.300 -0.154 0.000 1.217 108 P CA -0.144 62.818 63.100 -0.229 0.000 0.783 108 P CB 1.512 33.005 31.700 -0.345 0.000 0.898 109 K N 1.744 122.087 120.400 -0.094 0.000 2.034 109 K HA -0.231 4.087 4.320 -0.003 0.000 0.214 109 K C 1.700 178.274 176.600 -0.043 0.000 1.051 109 K CA 1.936 58.191 56.287 -0.053 0.000 0.931 109 K CB -0.145 32.334 32.500 -0.035 0.000 0.715 109 K HN 0.303 nan 8.250 nan 0.000 0.446 110 K N -0.348 120.025 120.400 -0.045 0.000 2.097 110 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 110 K C 2.152 178.751 176.600 -0.003 0.000 1.050 110 K CA 1.043 57.324 56.287 -0.011 0.000 0.938 110 K CB -0.076 32.429 32.500 0.007 0.000 0.718 110 K HN 0.256 nan 8.250 nan 0.000 0.442 111 A N 1.121 123.911 122.820 -0.050 0.000 1.898 111 A HA -0.212 4.105 4.320 -0.003 0.000 0.216 111 A C 2.149 179.745 177.584 0.021 0.000 1.181 111 A CA 1.367 53.400 52.037 -0.007 0.000 0.620 111 A CB -0.427 18.498 19.000 -0.125 0.000 0.819 111 A HN 0.181 nan 8.150 nan 0.000 0.442 112 Q N 0.274 120.066 119.800 -0.013 0.000 2.096 112 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 112 Q C 1.815 177.823 176.000 0.015 0.000 0.982 112 Q CA 2.283 58.089 55.803 0.006 0.000 0.850 112 Q CB -0.343 28.390 28.738 -0.008 0.000 0.901 112 Q HN 0.784 nan 8.270 nan 0.000 0.422 113 E N -0.537 119.670 120.200 0.012 0.000 2.051 113 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 113 E C 2.181 178.798 176.600 0.029 0.000 0.991 113 E CA 1.132 57.542 56.400 0.017 0.000 0.799 113 E CB -0.150 29.558 29.700 0.015 0.000 0.748 113 E HN 0.285 nan 8.360 nan 0.000 0.449 114 R N 0.406 120.931 120.500 0.043 0.000 2.090 114 R HA -0.043 4.295 4.340 -0.003 0.000 0.228 114 R C 2.496 178.830 176.300 0.056 0.000 1.110 114 R CA 0.721 56.856 56.100 0.058 0.000 0.973 114 R CB -0.240 30.112 30.300 0.087 0.000 0.869 114 R HN 0.170 nan 8.270 nan 0.000 0.440 115 L N 0.667 121.922 121.223 0.055 0.000 2.046 115 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 115 L C 1.780 178.668 176.870 0.029 0.000 1.077 115 L CA 1.182 56.049 54.840 0.045 0.000 0.747 115 L CB -0.408 41.681 42.059 0.050 0.000 0.896 115 L HN 0.099 nan 8.230 nan 0.000 0.432 116 D N 0.180 120.595 120.400 0.024 0.000 2.123 116 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 116 D C 2.217 178.526 176.300 0.016 0.000 0.992 116 D CA 1.563 55.572 54.000 0.016 0.000 0.833 116 D CB -0.085 40.722 40.800 0.013 0.000 0.954 116 D HN 0.332 nan 8.370 nan 0.000 0.455 117 A N 0.873 123.705 122.820 0.021 0.000 1.898 117 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 117 A C 2.301 179.897 177.584 0.019 0.000 1.181 117 A CA 2.195 54.244 52.037 0.020 0.000 0.620 117 A CB -0.695 18.320 19.000 0.025 0.000 0.819 117 A HN 0.238 nan 8.150 nan 0.000 0.442 118 A N -0.341 122.494 122.820 0.025 0.000 1.898 118 A HA 0.022 4.340 4.320 -0.003 0.000 0.216 118 A C 2.163 179.752 177.584 0.010 0.000 1.181 118 A CA 1.402 53.452 52.037 0.021 0.000 0.620 118 A CB -0.570 18.447 19.000 0.029 0.000 0.819 118 A HN 0.457 nan 8.150 nan 0.000 0.442 119 L N -0.745 120.483 121.223 0.009 0.000 2.046 119 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 119 L C 3.064 179.934 176.870 0.000 0.000 1.077 119 L CA 1.070 55.911 54.840 0.003 0.000 0.747 119 L CB -0.507 41.554 42.059 0.003 0.000 0.896 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 A N -0.017 122.805 122.820 0.003 0.000 1.972 120 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 120 A C 2.385 179.969 177.584 0.000 0.000 1.169 120 A CA 1.502 53.540 52.037 0.002 0.000 0.635 120 A CB -0.603 18.400 19.000 0.004 0.000 0.810 120 A HN 0.389 nan 8.150 nan 0.000 0.446 121 A N -0.685 122.135 122.820 0.001 0.000 2.239 121 A HA 0.247 4.564 4.320 -0.003 0.000 0.209 121 A C 1.781 179.360 177.584 -0.008 0.000 1.171 121 A CA 0.685 52.721 52.037 -0.001 0.000 0.768 121 A CB -0.484 18.518 19.000 0.003 0.000 0.790 121 A HN 0.472 nan 8.150 nan 0.000 0.478 122 L N -1.028 120.189 121.223 -0.010 0.000 2.492 122 L HA 0.221 4.559 4.340 -0.003 0.000 0.223 122 L C 1.377 178.239 176.870 -0.014 0.000 1.132 122 L CA 0.371 55.201 54.840 -0.017 0.000 0.850 122 L CB -0.787 41.261 42.059 -0.018 0.000 0.966 122 L HN 0.558 nan 8.230 nan 0.000 0.454 123 G N 0.568 109.362 108.800 -0.009 0.000 2.846 123 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.660 123 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.660 123 G C -0.409 174.487 174.900 -0.007 0.000 1.464 123 G CA -0.658 44.438 45.100 -0.007 0.000 0.891 123 G HN 0.213 nan 8.290 nan 0.000 0.552 124 N N 0.000 118.697 118.700 -0.005 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 124 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667