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 2xga_1_B DATA FIRST_RESID 4 DATA SEQUENCE INLVQLVRDS LFTIGXPPSI ITDXXSHSAI TISLDSMPAI NIALVNEQVM DATA SEQUENCE LWANFDAPSD VKLQSSAYNI LNLMLMNFSY SINELVELHR SDEYLQLRVV DATA SEQUENCE IKDDYVHDGI VFAEILHEFY QRMEILNGVL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.068 176.117 -0.081 0.000 1.063 4 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 4 I CB 0.000 37.870 38.000 -0.217 0.000 1.214 5 N N 2.720 121.368 118.700 -0.088 0.000 2.589 5 N HA 0.304 5.044 4.740 0.000 0.000 0.232 5 N C 0.041 175.486 175.510 -0.108 0.000 1.015 5 N CA -0.410 52.595 53.050 -0.074 0.000 0.931 5 N CB 1.402 39.859 38.487 -0.050 0.000 1.150 5 N HN 0.822 nan 8.380 nan 0.000 0.512 6 L N 4.649 125.808 121.223 -0.107 0.000 2.156 6 L HA 0.030 4.370 4.340 0.000 0.000 0.208 6 L C 1.761 178.565 176.870 -0.109 0.000 1.095 6 L CA 1.250 56.005 54.840 -0.142 0.000 0.770 6 L CB -0.091 41.907 42.059 -0.102 0.000 0.914 6 L HN 0.367 nan 8.230 nan 0.000 0.439 7 V N -0.493 119.380 119.914 -0.068 0.000 2.358 7 V HA -0.324 3.796 4.120 0.000 0.000 0.246 7 V C 2.506 178.580 176.094 -0.033 0.000 1.047 7 V CA 2.003 64.277 62.300 -0.043 0.000 1.035 7 V CB -0.615 31.187 31.823 -0.035 0.000 0.658 7 V HN 0.618 nan 8.190 nan 0.000 0.452 8 Q N -0.431 119.346 119.800 -0.039 0.000 2.084 8 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 8 Q C 2.253 178.234 176.000 -0.032 0.000 0.978 8 Q CA 2.009 57.802 55.803 -0.017 0.000 0.844 8 Q CB -0.215 28.512 28.738 -0.017 0.000 0.898 8 Q HN 0.549 nan 8.270 nan 0.000 0.426 9 L N 0.083 121.245 121.223 -0.102 0.000 2.042 9 L HA -0.157 4.183 4.340 0.000 0.000 0.210 9 L C 2.117 178.924 176.870 -0.105 0.000 1.076 9 L CA 1.544 56.282 54.840 -0.170 0.000 0.749 9 L CB -0.525 41.308 42.059 -0.376 0.000 0.893 9 L HN 0.128 nan 8.230 nan 0.000 0.432 10 V N -0.190 119.682 119.914 -0.069 0.000 2.307 10 V HA -0.218 3.902 4.120 0.000 0.000 0.245 10 V C 2.716 178.838 176.094 0.046 0.000 1.045 10 V CA 1.918 64.249 62.300 0.052 0.000 1.024 10 V CB -0.695 31.160 31.823 0.054 0.000 0.651 10 V HN 0.431 nan 8.190 nan 0.000 0.449 11 R N 0.056 120.580 120.500 0.040 0.000 2.091 11 R HA -0.178 4.162 4.340 0.000 0.000 0.238 11 R C 2.082 178.454 176.300 0.121 0.000 1.136 11 R CA 1.858 58.010 56.100 0.087 0.000 0.959 11 R CB -0.526 29.833 30.300 0.098 0.000 0.856 11 R HN 0.516 nan 8.270 nan 0.000 0.437 12 D N 0.125 120.565 120.400 0.066 0.000 2.117 12 D HA -0.092 4.548 4.640 0.000 0.000 0.197 12 D C 1.954 177.970 176.300 -0.472 0.000 0.987 12 D CA 1.292 55.224 54.000 -0.113 0.000 0.829 12 D CB -0.262 40.532 40.800 -0.010 0.000 0.961 12 D HN 0.027 nan 8.370 nan 0.000 0.460 13 S N 0.140 115.731 115.700 -0.181 0.000 2.383 13 S HA -0.100 4.370 4.470 0.000 0.000 0.229 13 S C 2.107 176.591 174.600 -0.194 0.000 1.030 13 S CA 0.667 58.785 58.200 -0.135 0.000 1.002 13 S CB -0.166 63.095 63.200 0.101 0.000 0.829 13 S HN 0.267 nan 8.310 nan 0.000 0.467 14 L N 0.421 121.568 121.223 -0.125 0.000 2.209 14 L HA 0.042 4.383 4.340 0.000 0.000 0.207 14 L C 2.300 179.149 176.870 -0.036 0.000 1.094 14 L CA 0.887 55.687 54.840 -0.067 0.000 0.790 14 L CB -0.489 41.568 42.059 -0.004 0.000 0.932 14 L HN 0.428 nan 8.230 nan 0.000 0.447 15 F N -0.672 119.271 119.950 -0.012 0.000 2.259 15 F HA -0.050 4.477 4.527 0.000 0.000 0.298 15 F C 2.228 178.017 175.800 -0.019 0.000 1.088 15 F CA 1.025 59.014 58.000 -0.017 0.000 1.358 15 F CB -1.645 37.348 39.000 -0.013 0.000 1.040 15 F HN -0.199 nan 8.300 nan 0.000 0.505 16 T N 2.789 116.955 114.554 -0.647 0.000 2.759 16 T HA -0.135 4.215 4.350 0.000 0.000 0.269 16 T C 1.794 176.408 174.700 -0.144 0.000 1.042 16 T CA 2.123 63.978 62.100 -0.410 0.000 1.140 16 T CB -0.657 67.912 68.868 -0.499 0.000 0.864 16 T HN 0.635 nan 8.240 nan 0.000 0.455 17 I N -1.250 119.235 120.570 -0.141 0.000 3.861 17 I HA 0.532 4.703 4.170 0.000 0.000 0.329 17 I C 0.982 177.057 176.117 -0.071 0.000 1.321 17 I CA -0.437 60.796 61.300 -0.111 0.000 1.126 17 I CB -0.788 37.117 38.000 -0.157 0.000 1.018 17 I HN 0.222 nan 8.210 nan 0.000 0.407 21 P HA -0.064 nan 4.420 nan 0.000 0.227 21 P C 0.930 178.232 177.300 0.004 0.000 1.161 21 P CA 0.758 63.867 63.100 0.016 0.000 0.788 21 P CB 0.147 31.857 31.700 0.017 0.000 0.822 22 S N 1.103 116.802 115.700 -0.003 0.000 2.447 22 S HA -0.117 4.353 4.470 0.000 0.000 0.233 22 S C 2.049 176.642 174.600 -0.011 0.000 1.006 22 S CA 0.790 58.986 58.200 -0.007 0.000 0.957 22 S CB -1.564 61.631 63.200 -0.008 0.000 0.773 22 S HN 0.367 nan 8.310 nan 0.000 0.507 23 I N -0.958 119.603 120.570 -0.014 0.000 2.756 23 I HA 0.235 4.405 4.170 0.000 0.000 0.262 23 I C 0.322 176.425 176.117 -0.023 0.000 1.225 23 I CA 0.349 61.636 61.300 -0.022 0.000 1.472 23 I CB -0.532 37.450 38.000 -0.031 0.000 1.094 23 I HN 0.148 nan 8.210 nan 0.000 0.454 24 I N 2.922 123.482 120.570 -0.016 0.000 2.395 24 I HA 0.214 4.384 4.170 0.000 0.000 0.289 24 I C 0.278 176.384 176.117 -0.018 0.000 1.023 24 I CA -0.150 61.140 61.300 -0.017 0.000 1.350 24 I CB 1.365 39.362 38.000 -0.005 0.000 1.409 24 I HN 0.214 nan 8.210 nan 0.000 0.507 25 T N 0.781 115.320 114.554 -0.025 0.000 2.876 25 T HA 0.627 4.977 4.350 0.000 0.000 0.289 25 T C -0.866 173.821 174.700 -0.022 0.000 1.014 25 T CA -0.842 61.245 62.100 -0.022 0.000 0.986 25 T CB 2.588 71.442 68.868 -0.023 0.000 1.021 25 T HN 0.517 nan 8.240 nan 0.000 0.458 30 H N 0.991 120.071 119.070 0.016 0.000 3.024 30 H HA 0.547 5.103 4.556 0.000 0.000 0.305 30 H C -0.302 175.049 175.328 0.038 0.000 1.506 30 H CA -0.236 55.826 56.048 0.023 0.000 1.324 30 H CB 0.455 30.229 29.762 0.020 0.000 1.925 30 H HN 0.255 nan 8.280 nan 0.000 0.661 31 S N 0.178 115.999 115.700 0.202 0.000 2.546 31 S HA 0.405 4.875 4.470 0.000 0.000 0.290 31 S C 0.285 174.977 174.600 0.153 0.000 1.290 31 S CA -0.194 58.104 58.200 0.164 0.000 1.069 31 S CB 0.399 63.699 63.200 0.166 0.000 0.846 31 S HN 0.691 nan 8.310 nan 0.000 0.495 32 A N 2.796 125.705 122.820 0.148 0.000 2.524 32 A HA 0.789 5.110 4.320 0.000 0.000 0.286 32 A C -0.780 176.823 177.584 0.032 0.000 1.203 32 A CA -0.873 51.247 52.037 0.139 0.000 0.736 32 A CB 0.773 19.939 19.000 0.276 0.000 1.322 32 A HN 0.616 nan 8.150 nan 0.000 0.424 33 I N 1.221 121.782 120.570 -0.015 0.000 2.440 33 I HA 0.469 4.639 4.170 0.000 0.000 0.294 33 I C 0.005 176.050 176.117 -0.121 0.000 0.995 33 I CA 0.246 61.515 61.300 -0.051 0.000 1.306 33 I CB 0.795 38.774 38.000 -0.036 0.000 1.407 33 I HN 0.572 nan 8.210 nan 0.000 0.501 34 T N 6.673 121.167 114.554 -0.100 0.000 2.876 34 T HA 0.655 5.005 4.350 0.000 0.000 0.289 34 T C -0.113 174.534 174.700 -0.088 0.000 1.014 34 T CA -0.402 61.619 62.100 -0.131 0.000 0.986 34 T CB 2.079 70.876 68.868 -0.119 0.000 1.021 34 T HN 0.277 nan 8.240 nan 0.000 0.458 35 I N 2.330 122.844 120.570 -0.092 0.000 2.411 35 I HA 0.290 4.460 4.170 0.000 0.000 0.284 35 I C 0.202 176.286 176.117 -0.056 0.000 1.012 35 I CA -0.610 60.654 61.300 -0.059 0.000 1.119 35 I CB 1.632 39.605 38.000 -0.045 0.000 1.261 35 I HN 0.526 nan 8.210 nan 0.000 0.448 36 S N 7.035 122.708 115.700 -0.046 0.000 2.565 36 S HA 0.608 5.078 4.470 0.000 0.000 0.276 36 S C -0.259 174.326 174.600 -0.024 0.000 1.326 36 S CA -0.305 57.872 58.200 -0.039 0.000 1.045 36 S CB 0.765 63.946 63.200 -0.032 0.000 0.918 36 S HN 0.345 nan 8.310 nan 0.000 0.505 37 L N 2.056 123.274 121.223 -0.008 0.000 2.431 37 L HA 0.425 4.765 4.340 0.000 0.000 0.266 37 L C -0.879 176.007 176.870 0.027 0.000 0.978 37 L CA -1.099 53.758 54.840 0.027 0.000 0.822 37 L CB 1.803 43.929 42.059 0.111 0.000 1.310 37 L HN 0.405 nan 8.230 nan 0.000 0.409 38 D N 1.176 121.595 120.400 0.033 0.000 2.458 38 D HA 0.103 4.744 4.640 0.000 0.000 0.243 38 D C 0.509 176.830 176.300 0.036 0.000 1.146 38 D CA 0.805 54.822 54.000 0.027 0.000 0.877 38 D CB 0.706 41.522 40.800 0.027 0.000 1.176 38 D HN 0.604 nan 8.370 nan 0.000 0.461 39 S N 1.056 116.766 115.700 0.018 0.000 3.614 39 S HA -0.188 4.283 4.470 0.000 0.000 0.360 39 S C -0.072 174.535 174.600 0.012 0.000 1.023 39 S CA 0.532 58.741 58.200 0.016 0.000 1.114 39 S CB -0.833 62.381 63.200 0.024 0.000 0.907 39 S HN 0.446 nan 8.310 nan 0.000 0.470 40 M N -0.526 119.067 119.600 -0.011 0.000 2.520 40 M HA 0.411 4.891 4.480 0.000 0.000 0.280 40 M C -2.788 173.430 176.300 -0.137 0.000 1.232 40 M CA -1.756 53.515 55.300 -0.049 0.000 0.892 40 M CB 1.398 34.008 32.600 0.017 0.000 1.728 40 M HN -0.231 nan 8.290 nan 0.000 0.475 41 P HA 0.361 nan 4.420 nan 0.000 0.272 41 P C -0.810 176.343 177.300 -0.246 0.000 1.223 41 P CA -0.340 62.535 63.100 -0.375 0.000 0.784 41 P CB 0.320 31.558 31.700 -0.770 0.000 0.923 42 A N 2.768 125.466 122.820 -0.203 0.000 2.386 42 A HA 0.316 4.636 4.320 0.000 0.000 0.248 42 A C 0.279 177.761 177.584 -0.169 0.000 1.082 42 A CA -0.433 51.514 52.037 -0.149 0.000 0.789 42 A CB -0.371 18.541 19.000 -0.145 0.000 1.025 42 A HN 0.515 nan 8.150 nan 0.000 0.490 43 I N 2.576 123.083 120.570 -0.105 0.000 2.352 43 I HA 0.115 4.285 4.170 0.000 0.000 0.290 43 I C -0.195 175.743 176.117 -0.298 0.000 1.036 43 I CA -0.287 60.953 61.300 -0.100 0.000 1.336 43 I CB 0.531 38.559 38.000 0.047 0.000 1.407 43 I HN 0.573 nan 8.210 nan 0.000 0.497 44 N N 8.164 126.495 118.700 -0.615 0.000 2.430 44 N HA 0.604 5.345 4.740 0.000 0.000 0.292 44 N C -0.730 174.244 175.510 -0.894 0.000 1.051 44 N CA -0.367 52.073 53.050 -1.017 0.000 0.917 44 N CB 2.568 39.802 38.487 -2.087 0.000 1.164 44 N HN 0.412 nan 8.380 nan 0.000 0.484 45 I N 0.822 121.087 120.570 -0.508 0.000 2.582 45 I HA 0.708 4.878 4.170 0.000 0.000 0.292 45 I C -0.470 175.666 176.117 0.031 0.000 1.066 45 I CA -0.797 60.420 61.300 -0.139 0.000 1.053 45 I CB 2.067 40.062 38.000 -0.008 0.000 1.241 45 I HN 0.487 nan 8.210 nan 0.000 0.421 46 A N 5.398 128.350 122.820 0.220 0.000 2.599 46 A HA 0.624 4.944 4.320 0.000 0.000 0.294 46 A C -1.509 176.173 177.584 0.164 0.000 1.055 46 A CA -0.596 51.576 52.037 0.225 0.000 0.683 46 A CB 1.260 20.487 19.000 0.378 0.000 1.278 46 A HN 0.639 nan 8.150 nan 0.000 0.412 47 L N 1.668 122.950 121.223 0.098 0.000 2.385 47 L HA 0.358 4.698 4.340 0.000 0.000 0.281 47 L C -0.696 176.208 176.870 0.056 0.000 1.106 47 L CA -0.342 54.535 54.840 0.061 0.000 0.856 47 L CB 0.880 42.963 42.059 0.039 0.000 1.186 47 L HN 0.441 nan 8.230 nan 0.000 0.453 48 V N 4.398 124.335 119.914 0.037 0.000 2.304 48 V HA 0.182 4.302 4.120 0.000 0.000 0.278 48 V C 0.320 176.411 176.094 -0.006 0.000 1.018 48 V CA -0.578 61.720 62.300 -0.003 0.000 0.814 48 V CB 0.906 32.699 31.823 -0.050 0.000 1.021 48 V HN 0.915 nan 8.190 nan 0.000 0.440 49 N N 4.728 123.424 118.700 -0.007 0.000 2.696 49 N HA -0.193 4.547 4.740 0.000 0.000 0.256 49 N C 0.724 176.238 175.510 0.007 0.000 1.031 49 N CA 1.180 54.227 53.050 -0.005 0.000 0.730 49 N CB -0.437 38.043 38.487 -0.012 0.000 0.894 49 N HN 0.873 nan 8.380 nan 0.000 0.544 50 E N -2.762 117.444 120.200 0.011 0.000 4.028 50 E HA -0.265 4.085 4.350 0.000 0.000 0.343 50 E C -0.536 176.077 176.600 0.022 0.000 0.700 50 E CA 1.331 57.740 56.400 0.016 0.000 1.288 50 E CB -1.475 28.236 29.700 0.017 0.000 1.677 50 E HN 0.877 nan 8.360 nan 0.000 0.424 51 Q N 0.092 119.908 119.800 0.027 0.000 2.356 51 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 51 Q C -0.269 175.760 176.000 0.048 0.000 1.058 51 Q CA -0.764 55.064 55.803 0.041 0.000 0.802 51 Q CB 2.847 31.616 28.738 0.052 0.000 1.303 51 Q HN -0.086 nan 8.270 nan 0.000 0.444 52 V N 3.196 123.144 119.914 0.056 0.000 2.572 52 V HA 0.143 4.263 4.120 0.000 0.000 0.291 52 V C -0.055 176.111 176.094 0.120 0.000 1.039 52 V CA 0.478 62.825 62.300 0.078 0.000 1.055 52 V CB 0.643 32.505 31.823 0.066 0.000 0.969 52 V HN 0.742 nan 8.190 nan 0.000 0.482 53 M N 6.425 126.115 119.600 0.150 0.000 2.326 53 M HA 0.583 5.063 4.480 0.000 0.000 0.306 53 M C -1.613 174.826 176.300 0.233 0.000 1.054 53 M CA -0.563 54.837 55.300 0.166 0.000 0.922 53 M CB 1.668 34.350 32.600 0.136 0.000 1.632 53 M HN 0.467 nan 8.290 nan 0.000 0.436 54 L N 4.812 126.055 121.223 0.034 0.000 2.329 54 L HA 0.745 5.085 4.340 0.000 0.000 0.279 54 L C -1.389 175.439 176.870 -0.069 0.000 1.014 54 L CA -0.582 54.120 54.840 -0.230 0.000 0.814 54 L CB 1.316 42.857 42.059 -0.864 0.000 1.257 54 L HN 0.886 nan 8.230 nan 0.000 0.424 55 W N 2.594 123.799 121.300 -0.157 0.000 3.213 55 W HA 0.846 5.506 4.660 0.000 0.000 0.318 55 W C -1.769 174.865 176.519 0.191 0.000 1.248 55 W CA -1.053 56.342 57.345 0.082 0.000 1.187 55 W CB 1.454 30.918 29.460 0.008 0.000 1.403 55 W HN 0.566 nan 8.180 nan 0.000 0.556 56 A N 2.450 125.484 122.820 0.356 0.000 2.398 56 A HA 0.608 4.928 4.320 0.000 0.000 0.301 56 A C -1.625 175.979 177.584 0.034 0.000 1.041 56 A CA -1.065 51.009 52.037 0.062 0.000 0.711 56 A CB 0.965 19.997 19.000 0.053 0.000 1.240 56 A HN 0.735 nan 8.150 nan 0.000 0.420 57 N N 1.384 119.940 118.700 -0.239 0.000 2.439 57 N HA 0.505 5.245 4.740 0.000 0.000 0.249 57 N C -1.466 173.741 175.510 -0.504 0.000 1.003 57 N CA 0.012 52.796 53.050 -0.443 0.000 0.942 57 N CB 0.847 38.709 38.487 -1.041 0.000 1.115 57 N HN 0.534 nan 8.380 nan 0.000 0.505 58 F N 1.007 120.876 119.950 -0.135 0.000 2.420 58 F HA 0.204 4.731 4.527 0.000 0.000 0.342 58 F C 0.669 176.551 175.800 0.137 0.000 1.113 58 F CA -0.943 57.046 58.000 -0.019 0.000 1.059 58 F CB 0.832 39.828 39.000 -0.007 0.000 1.128 58 F HN 0.313 nan 8.300 nan 0.000 0.475 59 D N 2.418 123.000 120.400 0.304 0.000 2.583 59 D HA 0.098 4.738 4.640 0.000 0.000 0.232 59 D C 0.088 176.540 176.300 0.252 0.000 1.128 59 D CA 0.286 54.468 54.000 0.303 0.000 0.859 59 D CB 0.627 41.541 40.800 0.190 0.000 1.169 59 D HN 0.593 nan 8.370 nan 0.000 0.481 60 A N 4.640 127.586 122.820 0.209 0.000 2.522 60 A HA 0.280 4.600 4.320 0.000 0.000 0.256 60 A C -1.701 175.938 177.584 0.093 0.000 1.086 60 A CA -0.940 51.180 52.037 0.139 0.000 0.763 60 A CB -0.263 18.793 19.000 0.093 0.000 1.024 60 A HN 0.364 nan 8.150 nan 0.000 0.502 61 P HA 0.170 nan 4.420 nan 0.000 0.272 61 P C 0.333 177.653 177.300 0.034 0.000 1.230 61 P CA -0.186 62.942 63.100 0.046 0.000 0.788 61 P CB 0.670 32.384 31.700 0.025 0.000 0.949 62 S N 0.043 115.759 115.700 0.026 0.000 2.572 62 S HA -0.055 4.415 4.470 0.000 0.000 0.267 62 S C 1.107 175.715 174.600 0.014 0.000 1.361 62 S CA -0.008 58.203 58.200 0.019 0.000 1.009 62 S CB 0.151 63.360 63.200 0.015 0.000 0.888 62 S HN 0.537 nan 8.310 nan 0.000 0.553 63 D N 0.541 120.948 120.400 0.011 0.000 2.178 63 D HA -0.095 4.545 4.640 0.000 0.000 0.201 63 D C 1.745 178.049 176.300 0.006 0.000 0.980 63 D CA 0.894 54.899 54.000 0.008 0.000 0.842 63 D CB -0.280 40.524 40.800 0.007 0.000 0.948 63 D HN 0.373 nan 8.370 nan 0.000 0.472 64 V N 0.471 120.389 119.914 0.006 0.000 2.379 64 V HA -0.182 3.938 4.120 0.000 0.000 0.245 64 V C 2.458 178.555 176.094 0.005 0.000 1.044 64 V CA 1.468 63.772 62.300 0.005 0.000 1.036 64 V CB -0.400 31.426 31.823 0.005 0.000 0.664 64 V HN 0.090 nan 8.190 nan 0.000 0.453 65 K N 0.418 120.822 120.400 0.006 0.000 2.147 65 K HA -0.165 4.155 4.320 0.000 0.000 0.205 65 K C 1.843 178.443 176.600 -0.000 0.000 1.049 65 K CA 1.523 57.812 56.287 0.004 0.000 0.936 65 K CB -0.660 31.844 32.500 0.007 0.000 0.722 65 K HN 0.321 nan 8.250 nan 0.000 0.446 66 L N 1.021 122.245 121.223 0.001 0.000 2.056 66 L HA -0.103 4.237 4.340 0.000 0.000 0.207 66 L C 2.488 179.358 176.870 -0.000 0.000 1.078 66 L CA 1.906 56.743 54.840 -0.004 0.000 0.749 66 L CB -0.693 41.365 42.059 -0.001 0.000 0.901 66 L HN 0.454 nan 8.230 nan 0.000 0.433 67 Q N -0.817 118.985 119.800 0.004 0.000 2.061 67 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 67 Q C 2.193 178.201 176.000 0.013 0.000 0.984 67 Q CA 2.558 58.365 55.803 0.008 0.000 0.846 67 Q CB -0.206 28.535 28.738 0.006 0.000 0.902 67 Q HN 0.695 nan 8.270 nan 0.000 0.421 68 S N -0.848 114.857 115.700 0.010 0.000 2.402 68 S HA -0.030 4.440 4.470 0.000 0.000 0.229 68 S C 1.822 176.434 174.600 0.021 0.000 1.021 68 S CA 1.173 59.381 58.200 0.013 0.000 0.974 68 S CB -0.069 63.135 63.200 0.007 0.000 0.800 68 S HN 0.257 nan 8.310 nan 0.000 0.484 69 S N 1.077 116.783 115.700 0.011 0.000 2.577 69 S HA 0.549 5.019 4.470 0.000 0.000 0.219 69 S C 1.867 176.471 174.600 0.007 0.000 0.962 69 S CA 0.234 58.437 58.200 0.004 0.000 0.921 69 S CB -0.046 63.139 63.200 -0.024 0.000 0.789 69 S HN 0.693 nan 8.310 nan 0.000 0.497 70 A N 1.101 123.937 122.820 0.027 0.000 1.865 70 A HA -0.155 4.165 4.320 0.000 0.000 0.217 70 A C 1.799 179.409 177.584 0.043 0.000 1.191 70 A CA 1.557 53.608 52.037 0.025 0.000 0.623 70 A CB -1.025 17.997 19.000 0.036 0.000 0.826 70 A HN 0.558 nan 8.150 nan 0.000 0.444 71 Y N 1.751 122.032 120.300 -0.032 0.000 2.081 71 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 71 Y C 2.268 178.146 175.900 -0.037 0.000 1.163 71 Y CA 2.315 60.397 58.100 -0.030 0.000 1.135 71 Y CB -0.436 38.009 38.460 -0.026 0.000 0.970 71 Y HN 0.358 nan 8.280 nan 0.000 0.498 72 N N 0.433 119.058 118.700 -0.126 0.000 2.104 72 N HA -0.197 4.543 4.740 0.000 0.000 0.190 72 N C 2.010 177.396 175.510 -0.206 0.000 1.024 72 N CA 2.026 54.952 53.050 -0.207 0.000 0.853 72 N CB -0.501 37.938 38.487 -0.081 0.000 1.008 72 N HN 0.476 nan 8.380 nan 0.000 0.424 73 I N 0.348 120.830 120.570 -0.146 0.000 2.315 73 I HA -0.196 3.974 4.170 0.000 0.000 0.248 73 I C 2.135 178.166 176.117 -0.144 0.000 1.117 73 I CA 0.450 61.666 61.300 -0.142 0.000 1.404 73 I CB -0.088 37.845 38.000 -0.111 0.000 1.071 73 I HN 0.041 nan 8.210 nan 0.000 0.419 74 L N 1.076 122.213 121.223 -0.143 0.000 2.093 74 L HA -0.171 4.169 4.340 0.000 0.000 0.208 74 L C 2.117 178.885 176.870 -0.169 0.000 1.085 74 L CA 1.848 56.611 54.840 -0.128 0.000 0.755 74 L CB -0.948 41.058 42.059 -0.088 0.000 0.904 74 L HN 0.202 nan 8.230 nan 0.000 0.435 75 N N -0.439 118.097 118.700 -0.273 0.000 2.120 75 N HA -0.193 4.547 4.740 0.000 0.000 0.188 75 N C 1.818 177.227 175.510 -0.167 0.000 1.024 75 N CA 1.596 54.490 53.050 -0.261 0.000 0.852 75 N CB -0.480 37.774 38.487 -0.389 0.000 1.003 75 N HN 0.335 nan 8.380 nan 0.000 0.424 76 L N 0.747 121.871 121.223 -0.164 0.000 2.017 76 L HA -0.046 4.294 4.340 0.000 0.000 0.208 76 L C 1.939 178.750 176.870 -0.097 0.000 1.073 76 L CA 1.550 56.312 54.840 -0.130 0.000 0.745 76 L CB -0.478 41.489 42.059 -0.153 0.000 0.894 76 L HN 0.025 nan 8.230 nan 0.000 0.432 77 M N -0.975 118.566 119.600 -0.099 0.000 2.296 77 M HA -0.093 4.387 4.480 0.000 0.000 0.265 77 M C 2.189 178.461 176.300 -0.047 0.000 1.064 77 M CA 1.352 56.610 55.300 -0.070 0.000 1.109 77 M CB -1.136 31.422 32.600 -0.071 0.000 1.396 77 M HN 0.296 nan 8.290 nan 0.000 0.430 78 L N -0.965 120.224 121.223 -0.056 0.000 2.492 78 L HA 0.059 4.399 4.340 0.000 0.000 0.223 78 L C 0.931 177.787 176.870 -0.022 0.000 1.132 78 L CA -0.183 54.634 54.840 -0.038 0.000 0.850 78 L CB -0.266 41.764 42.059 -0.048 0.000 0.966 78 L HN 0.238 nan 8.230 nan 0.000 0.454 79 M N 0.658 120.244 119.600 -0.023 0.000 2.239 79 M HA -0.019 4.461 4.480 0.000 0.000 0.348 79 M C 0.244 176.567 176.300 0.039 0.000 1.239 79 M CA 0.068 55.367 55.300 -0.002 0.000 1.114 79 M CB 0.104 32.704 32.600 -0.001 0.000 1.641 79 M HN 0.019 nan 8.290 nan 0.000 0.453 80 N N 1.848 120.565 118.700 0.029 0.000 2.458 80 N HA 0.124 4.864 4.740 0.000 0.000 0.258 80 N C -1.633 173.933 175.510 0.094 0.000 1.219 80 N CA 0.452 53.526 53.050 0.041 0.000 0.902 80 N CB 0.381 38.860 38.487 -0.013 0.000 1.076 80 N HN 0.438 nan 8.380 nan 0.000 0.455 81 F N 2.528 122.447 119.950 -0.052 0.000 2.532 81 F HA 0.236 4.763 4.527 0.000 0.000 0.365 81 F C 1.120 176.837 175.800 -0.137 0.000 1.112 81 F CA -0.516 57.449 58.000 -0.059 0.000 1.082 81 F CB 0.385 39.409 39.000 0.041 0.000 1.319 81 F HN 0.603 nan 8.300 nan 0.000 0.457 82 S N 2.766 118.135 115.700 -0.552 0.000 2.474 82 S HA -0.191 4.279 4.470 0.000 0.000 0.235 82 S C 1.243 175.570 174.600 -0.454 0.000 0.997 82 S CA 0.843 58.752 58.200 -0.485 0.000 0.949 82 S CB -0.622 62.232 63.200 -0.577 0.000 0.766 82 S HN 0.677 nan 8.310 nan 0.000 0.517 83 Y N 1.962 122.055 120.300 -0.345 0.000 2.544 83 Y HA 0.395 4.946 4.550 0.000 0.000 0.286 83 Y C 1.613 177.618 175.900 0.175 0.000 1.141 83 Y CA -0.355 57.575 58.100 -0.282 0.000 1.299 83 Y CB -0.631 37.481 38.460 -0.580 0.000 1.030 83 Y HN 0.241 nan 8.280 nan 0.000 0.543 84 S N 0.947 116.898 115.700 0.419 0.000 2.580 84 S HA 0.170 4.640 4.470 0.000 0.000 0.274 84 S C 1.638 176.385 174.600 0.246 0.000 1.329 84 S CA -0.567 57.864 58.200 0.385 0.000 1.036 84 S CB 0.344 63.788 63.200 0.406 0.000 0.919 84 S HN 0.414 nan 8.310 nan 0.000 0.515 85 I N 2.472 123.162 120.570 0.200 0.000 2.361 85 I HA -0.114 4.056 4.170 0.000 0.000 0.251 85 I C 1.321 177.508 176.117 0.117 0.000 1.133 85 I CA 1.543 62.932 61.300 0.149 0.000 1.413 85 I CB -0.515 37.558 38.000 0.121 0.000 1.073 85 I HN 0.635 nan 8.210 nan 0.000 0.424 86 N N 0.713 119.482 118.700 0.115 0.000 2.236 86 N HA -0.024 4.716 4.740 0.000 0.000 0.196 86 N C 0.587 176.152 175.510 0.092 0.000 1.114 86 N CA 0.359 53.462 53.050 0.088 0.000 0.859 86 N CB -0.190 38.340 38.487 0.073 0.000 0.982 86 N HN 0.589 nan 8.380 nan 0.000 0.493 87 E N -0.701 119.574 120.200 0.125 0.000 3.070 87 E HA -0.167 4.184 4.350 0.000 0.000 0.285 87 E C -1.173 175.515 176.600 0.146 0.000 0.972 87 E CA 0.374 56.848 56.400 0.122 0.000 0.915 87 E CB -1.093 28.645 29.700 0.063 0.000 1.466 87 E HN 0.465 nan 8.360 nan 0.000 0.432 88 L N -0.353 120.962 121.223 0.154 0.000 2.327 88 L HA 0.604 4.944 4.340 0.000 0.000 0.258 88 L C -0.036 176.878 176.870 0.074 0.000 1.024 88 L CA -1.249 53.660 54.840 0.116 0.000 0.825 88 L CB 2.028 44.123 42.059 0.060 0.000 1.386 88 L HN -0.205 nan 8.230 nan 0.000 0.417 89 V N 0.572 120.486 119.914 0.000 0.000 2.481 89 V HA 0.285 4.405 4.120 0.000 0.000 0.286 89 V C -0.213 175.884 176.094 0.006 0.000 1.042 89 V CA -0.646 61.614 62.300 -0.066 0.000 0.928 89 V CB 1.425 33.164 31.823 -0.141 0.000 0.986 89 V HN 0.666 nan 8.190 nan 0.000 0.462 90 E N 2.899 123.136 120.200 0.062 0.000 2.231 90 E HA 0.533 4.883 4.350 0.000 0.000 0.277 90 E C -1.131 175.533 176.600 0.106 0.000 0.999 90 E CA -0.768 55.675 56.400 0.073 0.000 0.827 90 E CB 2.080 31.892 29.700 0.186 0.000 1.101 90 E HN 0.412 nan 8.360 nan 0.000 0.393 91 L N 3.342 124.556 121.223 -0.015 0.000 2.305 91 L HA 0.345 4.685 4.340 0.000 0.000 0.284 91 L C -1.445 175.369 176.870 -0.093 0.000 1.013 91 L CA -0.367 54.483 54.840 0.016 0.000 0.819 91 L CB 0.684 42.724 42.059 -0.032 0.000 1.227 91 L HN 0.533 nan 8.230 nan 0.000 0.417 92 H N 3.403 122.504 119.070 0.052 0.000 2.524 92 H HA 0.639 5.195 4.556 0.000 0.000 0.353 92 H C -0.757 174.614 175.328 0.071 0.000 1.136 92 H CA -0.551 55.527 56.048 0.051 0.000 1.193 92 H CB 1.603 31.395 29.762 0.049 0.000 1.558 92 H HN 0.481 nan 8.280 nan 0.000 0.515 93 R N 1.863 122.453 120.500 0.151 0.000 2.494 93 R HA 0.536 4.876 4.340 0.000 0.000 0.305 93 R C -0.833 175.536 176.300 0.115 0.000 0.959 93 R CA -0.516 55.657 56.100 0.122 0.000 0.864 93 R CB 0.838 31.177 30.300 0.065 0.000 1.159 93 R HN 0.865 nan 8.270 nan 0.000 0.446 94 S N 1.670 117.440 115.700 0.117 0.000 2.715 94 S HA 0.285 4.755 4.470 0.000 0.000 0.307 94 S C 0.111 174.730 174.600 0.030 0.000 1.119 94 S CA -0.896 57.346 58.200 0.070 0.000 0.937 94 S CB 1.501 64.748 63.200 0.078 0.000 1.150 94 S HN 0.553 nan 8.310 nan 0.000 0.521 95 D N 0.769 121.163 120.400 -0.011 0.000 2.149 95 D HA -0.101 4.539 4.640 0.000 0.000 0.198 95 D C 1.510 177.774 176.300 -0.060 0.000 0.990 95 D CA 1.763 55.745 54.000 -0.030 0.000 0.839 95 D CB -0.036 40.740 40.800 -0.040 0.000 0.948 95 D HN 0.842 nan 8.370 nan 0.000 0.460 96 E N -1.720 118.392 120.200 -0.146 0.000 2.340 96 E HA -0.043 4.307 4.350 0.000 0.000 0.198 96 E C -0.340 176.153 176.600 -0.179 0.000 0.961 96 E CA 0.078 56.313 56.400 -0.276 0.000 0.905 96 E CB 0.373 29.738 29.700 -0.557 0.000 0.884 96 E HN 0.079 nan 8.360 nan 0.000 0.491 97 Y N -0.014 120.330 120.300 0.073 0.000 2.536 97 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 97 Y C -0.431 175.538 175.900 0.115 0.000 1.000 97 Y CA -1.264 56.898 58.100 0.104 0.000 1.051 97 Y CB 1.504 40.034 38.460 0.118 0.000 1.259 97 Y HN -0.100 nan 8.280 nan 0.000 0.468 98 L N 2.825 124.246 121.223 0.331 0.000 2.265 98 L HA 0.430 4.770 4.340 0.000 0.000 0.289 98 L C -0.333 176.708 176.870 0.285 0.000 1.033 98 L CA -0.448 54.532 54.840 0.234 0.000 0.814 98 L CB 1.331 43.472 42.059 0.137 0.000 1.203 98 L HN 0.576 nan 8.230 nan 0.000 0.423 99 Q N 4.344 124.305 119.800 0.268 0.000 2.347 99 Q HA 0.433 4.774 4.340 0.000 0.000 0.262 99 Q C -1.111 175.062 176.000 0.288 0.000 0.980 99 Q CA -0.666 55.307 55.803 0.282 0.000 0.867 99 Q CB 1.607 30.491 28.738 0.243 0.000 1.242 99 Q HN 0.600 nan 8.270 nan 0.000 0.453 100 L N 4.211 125.619 121.223 0.309 0.000 2.367 100 L HA 0.437 4.777 4.340 0.000 0.000 0.275 100 L C 0.107 177.228 176.870 0.419 0.000 1.129 100 L CA 0.101 55.112 54.840 0.285 0.000 0.839 100 L CB 0.756 42.917 42.059 0.170 0.000 1.133 100 L HN 0.567 nan 8.230 nan 0.000 0.453 101 R N 2.833 123.541 120.500 0.347 0.000 2.651 101 R HA 0.748 5.088 4.340 0.000 0.000 0.278 101 R C -2.050 174.341 176.300 0.151 0.000 1.010 101 R CA -0.540 55.716 56.100 0.259 0.000 0.896 101 R CB 2.560 32.932 30.300 0.120 0.000 1.211 101 R HN 0.394 nan 8.270 nan 0.000 0.456 102 V N 4.440 124.363 119.914 0.016 0.000 2.932 102 V HA 0.487 4.607 4.120 0.000 0.000 0.307 102 V C -1.406 174.688 176.094 0.001 0.000 1.147 102 V CA -0.604 61.672 62.300 -0.040 0.000 0.951 102 V CB 2.483 34.169 31.823 -0.228 0.000 1.031 102 V HN 0.550 nan 8.190 nan 0.000 0.426 103 V N 7.133 127.086 119.914 0.065 0.000 2.370 103 V HA 0.505 4.625 4.120 0.000 0.000 0.279 103 V C -0.009 176.180 176.094 0.158 0.000 1.029 103 V CA -0.639 61.717 62.300 0.094 0.000 0.870 103 V CB 1.420 33.292 31.823 0.082 0.000 0.984 103 V HN 0.623 nan 8.190 nan 0.000 0.451 104 I N 4.316 124.997 120.570 0.186 0.000 2.472 104 I HA 0.301 4.471 4.170 0.000 0.000 0.290 104 I C 0.729 177.007 176.117 0.269 0.000 1.016 104 I CA -0.538 60.927 61.300 0.275 0.000 1.348 104 I CB 0.869 39.059 38.000 0.316 0.000 1.417 104 I HN 0.580 nan 8.210 nan 0.000 0.521 105 K N 3.406 124.017 120.400 0.352 0.000 2.382 105 K HA -0.058 4.262 4.320 0.000 0.000 0.275 105 K C 0.717 177.471 176.600 0.256 0.000 1.009 105 K CA 0.035 56.499 56.287 0.296 0.000 0.970 105 K CB 0.603 33.311 32.500 0.346 0.000 0.934 105 K HN 0.498 nan 8.250 nan 0.000 0.479 106 D N 2.359 122.860 120.400 0.168 0.000 2.203 106 D HA -0.214 4.426 4.640 0.000 0.000 0.199 106 D C 0.720 177.151 176.300 0.218 0.000 0.997 106 D CA 1.535 55.645 54.000 0.184 0.000 0.863 106 D CB 0.249 41.142 40.800 0.155 0.000 0.928 106 D HN 0.466 nan 8.370 nan 0.000 0.458 107 D N -0.931 119.488 120.400 0.031 0.000 2.309 107 D HA -0.171 4.469 4.640 0.000 0.000 0.212 107 D C 0.658 176.866 176.300 -0.154 0.000 0.968 107 D CA 0.837 54.737 54.000 -0.167 0.000 0.882 107 D CB -0.036 40.496 40.800 -0.446 0.000 0.918 107 D HN 0.503 nan 8.370 nan 0.000 0.503 108 Y N -0.431 120.002 120.300 0.221 0.000 2.531 108 Y HA 0.112 4.662 4.550 0.001 0.000 0.249 108 Y C 1.558 177.570 175.900 0.186 0.000 1.168 108 Y CA -0.260 57.958 58.100 0.197 0.000 1.226 108 Y CB 0.578 39.155 38.460 0.194 0.000 1.177 108 Y HN -0.155 nan 8.280 nan 0.000 0.527 109 V N -4.196 115.837 119.914 0.199 0.000 3.319 109 V HA 0.258 4.378 4.120 0.000 0.000 0.317 109 V C 0.327 176.191 176.094 -0.383 0.000 1.411 109 V CA 0.394 62.607 62.300 -0.144 0.000 1.112 109 V CB -0.463 31.217 31.823 -0.239 0.000 1.031 109 V HN 0.241 nan 8.190 nan 0.000 0.448 110 H N -0.423 118.636 119.070 -0.018 0.000 2.827 110 H HA 0.455 5.012 4.556 0.001 0.000 0.269 110 H C 0.065 175.382 175.328 -0.019 0.000 1.031 110 H CA 0.312 56.341 56.048 -0.032 0.000 1.202 110 H CB 0.725 30.475 29.762 -0.020 0.000 1.511 110 H HN 0.438 nan 8.280 nan 0.000 0.517 111 D N -0.261 120.198 120.400 0.099 0.000 2.549 111 D HA 0.156 4.796 4.640 0.000 0.000 0.251 111 D C 1.250 177.590 176.300 0.066 0.000 1.153 111 D CA -0.377 53.670 54.000 0.079 0.000 0.861 111 D CB 1.736 42.597 40.800 0.102 0.000 1.207 111 D HN 0.308 nan 8.370 nan 0.000 0.543 112 G N 3.279 112.089 108.800 0.016 0.000 2.432 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 112 G C 1.606 176.502 174.900 -0.007 0.000 1.135 112 G CA 0.520 45.619 45.100 -0.001 0.000 0.767 112 G HN 0.621 nan 8.290 nan 0.000 0.550 113 I N 0.279 120.834 120.570 -0.025 0.000 2.286 113 I HA -0.111 4.059 4.170 0.000 0.000 0.245 113 I C 2.686 178.797 176.117 -0.010 0.000 1.104 113 I CA 0.420 61.695 61.300 -0.042 0.000 1.397 113 I CB -0.290 37.694 38.000 -0.028 0.000 1.072 113 I HN 0.003 nan 8.210 nan 0.000 0.417 114 V N 0.547 120.487 119.914 0.043 0.000 2.427 114 V HA -0.276 3.844 4.120 0.000 0.000 0.248 114 V C 2.296 178.392 176.094 0.002 0.000 1.051 114 V CA 1.747 64.077 62.300 0.050 0.000 1.048 114 V CB -0.666 31.254 31.823 0.161 0.000 0.666 114 V HN 0.329 nan 8.190 nan 0.000 0.456 115 F N 1.429 121.328 119.950 -0.085 0.000 2.234 115 F HA -0.077 4.450 4.527 0.000 0.000 0.299 115 F C 2.250 177.973 175.800 -0.129 0.000 1.087 115 F CA 0.955 58.888 58.000 -0.112 0.000 1.340 115 F CB -0.435 38.522 39.000 -0.072 0.000 1.031 115 F HN 0.082 nan 8.300 nan 0.000 0.500 116 A N -0.225 122.543 122.820 -0.086 0.000 1.933 116 A HA -0.241 4.079 4.320 0.000 0.000 0.218 116 A C 2.064 179.543 177.584 -0.176 0.000 1.175 116 A CA 1.866 53.813 52.037 -0.150 0.000 0.628 116 A CB -0.816 18.113 19.000 -0.119 0.000 0.814 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 E N 0.326 120.413 120.200 -0.189 0.000 2.150 117 E HA -0.102 4.249 4.350 0.000 0.000 0.193 117 E C 1.665 178.079 176.600 -0.310 0.000 0.985 117 E CA 1.165 57.463 56.400 -0.171 0.000 0.814 117 E CB -0.402 29.199 29.700 -0.166 0.000 0.752 117 E HN 0.647 nan 8.360 nan 0.000 0.466 118 I N 0.122 120.346 120.570 -0.578 0.000 2.179 118 I HA -0.278 3.892 4.170 0.000 0.000 0.242 118 I C 2.272 178.240 176.117 -0.248 0.000 1.088 118 I CA 0.994 61.920 61.300 -0.623 0.000 1.357 118 I CB -0.274 37.275 38.000 -0.752 0.000 1.051 118 I HN 0.171 nan 8.210 nan 0.000 0.409 119 L N -0.200 120.795 121.223 -0.380 0.000 2.083 119 L HA -0.269 4.072 4.340 0.000 0.000 0.209 119 L C 2.697 179.632 176.870 0.108 0.000 1.083 119 L CA 1.417 56.165 54.840 -0.152 0.000 0.752 119 L CB -0.779 41.140 42.059 -0.233 0.000 0.899 119 L HN 0.358 nan 8.230 nan 0.000 0.433 120 H N -0.186 118.866 119.070 -0.030 0.000 2.403 120 H HA -0.158 4.398 4.556 0.000 0.000 0.298 120 H C 2.110 177.533 175.328 0.159 0.000 1.059 120 H CA 1.638 57.716 56.048 0.049 0.000 1.363 120 H CB 0.265 30.015 29.762 -0.021 0.000 1.410 120 H HN 0.183 nan 8.280 nan 0.000 0.528 121 E N -0.319 119.923 120.200 0.069 0.000 2.072 121 E HA -0.136 4.214 4.350 0.000 0.000 0.191 121 E C 1.948 178.736 176.600 0.314 0.000 0.985 121 E CA 1.057 57.529 56.400 0.121 0.000 0.801 121 E CB -0.644 29.156 29.700 0.167 0.000 0.750 121 E HN 0.459 nan 8.360 nan 0.000 0.452 122 F N -0.053 120.064 119.950 0.277 0.000 2.095 122 F HA -0.216 4.311 4.527 0.000 0.000 0.298 122 F C 2.115 177.969 175.800 0.090 0.000 1.104 122 F CA 1.841 59.940 58.000 0.165 0.000 1.232 122 F CB -0.822 38.226 39.000 0.080 0.000 0.987 122 F HN 0.197 nan 8.300 nan 0.000 0.475 123 Y N 1.216 121.514 120.300 -0.004 0.000 2.151 123 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 123 Y C 2.510 178.317 175.900 -0.154 0.000 1.166 123 Y CA 2.354 60.397 58.100 -0.094 0.000 1.163 123 Y CB -0.766 37.691 38.460 -0.004 0.000 0.974 123 Y HN 0.235 nan 8.280 nan 0.000 0.511 124 Q N -0.443 119.272 119.800 -0.141 0.000 2.096 124 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 124 Q C 2.255 178.106 176.000 -0.248 0.000 0.982 124 Q CA 1.524 57.192 55.803 -0.225 0.000 0.850 124 Q CB -0.134 28.502 28.738 -0.169 0.000 0.901 124 Q HN 0.395 nan 8.270 nan 0.000 0.422 125 R N 0.319 120.685 120.500 -0.222 0.000 2.081 125 R HA -0.079 4.261 4.340 0.000 0.000 0.235 125 R C 2.106 178.194 176.300 -0.353 0.000 1.131 125 R CA 1.318 57.260 56.100 -0.263 0.000 0.960 125 R CB -0.674 29.464 30.300 -0.270 0.000 0.856 125 R HN 0.404 nan 8.270 nan 0.000 0.436 126 M N 0.559 119.897 119.600 -0.436 0.000 2.108 126 M HA -0.155 4.325 4.480 0.000 0.000 0.261 126 M C 2.111 178.263 176.300 -0.247 0.000 1.066 126 M CA 1.614 56.751 55.300 -0.272 0.000 1.107 126 M CB -0.330 32.126 32.600 -0.240 0.000 1.356 126 M HN 0.158 nan 8.290 nan 0.000 0.406 127 E N 0.572 120.521 120.200 -0.418 0.000 2.058 127 E HA -0.196 4.155 4.350 0.000 0.000 0.194 127 E C 1.937 178.403 176.600 -0.223 0.000 0.997 127 E CA 1.373 57.564 56.400 -0.348 0.000 0.801 127 E CB -0.210 29.241 29.700 -0.414 0.000 0.746 127 E HN 0.539 nan 8.360 nan 0.000 0.450 128 I N 0.674 121.110 120.570 -0.225 0.000 2.226 128 I HA -0.266 3.904 4.170 0.000 0.000 0.245 128 I C 2.506 178.494 176.117 -0.216 0.000 1.100 128 I CA 0.511 61.700 61.300 -0.185 0.000 1.374 128 I CB -0.161 37.738 38.000 -0.168 0.000 1.057 128 I HN 0.128 nan 8.210 nan 0.000 0.413 129 L N 1.249 122.288 121.223 -0.305 0.000 2.017 129 L HA -0.223 4.117 4.340 0.000 0.000 0.208 129 L C 2.135 178.760 176.870 -0.408 0.000 1.073 129 L CA 1.984 56.569 54.840 -0.426 0.000 0.745 129 L CB -1.002 40.642 42.059 -0.691 0.000 0.894 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 N N -0.447 118.065 118.700 -0.314 0.000 2.149 130 N HA -0.157 4.584 4.740 0.000 0.000 0.188 130 N C 1.869 177.343 175.510 -0.060 0.000 1.019 130 N CA 1.476 54.493 53.050 -0.056 0.000 0.857 130 N CB -0.520 38.045 38.487 0.130 0.000 0.997 130 N HN 0.467 nan 8.380 nan 0.000 0.426 131 G N -0.428 108.317 108.800 -0.093 0.000 2.432 131 G HA2 -0.176 3.785 3.960 0.000 0.000 0.219 131 G HA3 -0.176 3.785 3.960 0.000 0.000 0.219 131 G C 1.221 176.085 174.900 -0.060 0.000 1.135 131 G CA 1.291 46.351 45.100 -0.066 0.000 0.767 131 G HN 0.384 nan 8.290 nan 0.000 0.550 132 V N -2.112 117.750 119.914 -0.087 0.000 3.578 132 V HA 0.521 4.641 4.120 0.000 0.000 0.290 132 V C 0.855 176.911 176.094 -0.063 0.000 1.376 132 V CA -0.355 61.903 62.300 -0.069 0.000 1.083 132 V CB -0.382 31.392 31.823 -0.081 0.000 0.911 132 V HN 0.128 nan 8.190 nan 0.000 0.433 133 L N 0.000 121.184 121.223 -0.066 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 133 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502