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 2v47_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.258 176.300 -0.070 0.000 0.893 6 R CA 0.000 56.009 56.100 -0.151 0.000 0.921 6 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 7 M N 2.165 121.700 119.600 -0.109 0.000 3.309 7 M HA 0.261 4.741 4.480 -0.000 0.000 0.370 7 M C -1.421 174.855 176.300 -0.041 0.000 1.291 7 M CA -0.290 54.984 55.300 -0.044 0.000 0.897 7 M CB 0.046 32.640 32.600 -0.010 0.000 2.344 7 M HN 0.720 nan 8.290 nan 0.000 0.554 8 K N 0.275 120.676 120.400 0.003 0.000 2.197 8 K HA -0.182 4.138 4.320 -0.000 0.000 0.842 8 K C -1.551 175.100 176.600 0.084 0.000 2.124 8 K CA 1.346 57.648 56.287 0.026 0.000 1.411 8 K CB -1.186 31.294 32.500 -0.034 0.000 2.664 8 K HN 0.866 nan 8.250 nan 0.000 0.205 9 Y N 1.558 121.861 120.300 0.005 0.000 2.328 9 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 9 Y C 0.266 176.179 175.900 0.021 0.000 0.958 9 Y CA -0.480 57.628 58.100 0.013 0.000 1.167 9 Y CB 1.232 39.698 38.460 0.010 0.000 1.151 9 Y HN 0.633 nan 8.280 nan 0.000 0.470 10 R N 2.891 123.361 120.500 -0.050 0.000 3.616 10 R HA 0.321 4.661 4.340 -0.000 0.000 0.259 10 R C -1.147 175.164 176.300 0.017 0.000 0.945 10 R CA -0.783 55.225 56.100 -0.154 0.000 0.783 10 R CB 0.765 30.938 30.300 -0.211 0.000 1.716 10 R HN 0.639 nan 8.270 nan 0.000 0.411 11 K N 0.865 121.265 120.400 -0.000 0.000 1.739 11 K HA -0.064 4.256 4.320 -0.000 0.000 0.109 11 K C -1.232 175.376 176.600 0.014 0.000 2.086 11 K CA 0.542 56.849 56.287 0.034 0.000 0.950 11 K CB -0.066 32.459 32.500 0.042 0.000 2.241 11 K HN 0.593 nan 8.250 nan 0.000 0.335 12 Q N 1.778 121.560 119.800 -0.030 0.000 2.961 12 Q HA -0.227 4.113 4.340 -0.000 0.000 0.387 12 Q C -0.478 175.520 176.000 -0.005 0.000 1.356 12 Q CA 1.268 57.045 55.803 -0.044 0.000 0.898 12 Q CB 0.278 28.965 28.738 -0.086 0.000 1.315 12 Q HN 0.302 nan 8.270 nan 0.000 0.580 13 Q N 1.129 120.928 119.800 -0.001 0.000 2.616 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.269 13 Q C 1.057 177.091 176.000 0.057 0.000 1.148 13 Q CA 0.757 56.578 55.803 0.031 0.000 1.003 13 Q CB 0.440 29.193 28.738 0.025 0.000 1.322 13 Q HN 0.696 nan 8.270 nan 0.000 0.518 14 R N 0.132 120.704 120.500 0.119 0.000 2.055 14 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 14 R C 0.333 176.768 176.300 0.224 0.000 1.143 14 R CA 1.109 57.354 56.100 0.241 0.000 0.945 14 R CB -0.470 29.978 30.300 0.246 0.000 0.841 14 R HN 0.903 nan 8.270 nan 0.000 0.429 15 G N 0.450 109.340 108.800 0.150 0.000 2.881 15 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.681 15 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.681 15 G C -0.712 174.315 174.900 0.212 0.000 1.567 15 G CA 0.206 45.378 45.100 0.119 0.000 1.013 15 G HN 0.448 nan 8.290 nan 0.000 0.580 16 R N -0.751 119.838 120.500 0.148 0.000 3.236 16 R HA 0.853 5.193 4.340 -0.000 0.000 0.234 16 R C -0.723 175.658 176.300 0.135 0.000 1.541 16 R CA -0.991 55.215 56.100 0.175 0.000 1.038 16 R CB 0.899 31.260 30.300 0.103 0.000 1.587 16 R HN 0.848 nan 8.270 nan 0.000 0.515 17 L N 0.907 122.199 121.223 0.114 0.000 2.441 17 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 17 L C -0.159 176.739 176.870 0.048 0.000 0.973 17 L CA -0.956 53.932 54.840 0.080 0.000 0.842 17 L CB 2.001 44.124 42.059 0.107 0.000 1.239 17 L HN 0.525 nan 8.230 nan 0.000 0.406 18 K N 1.490 121.908 120.400 0.031 0.000 2.959 18 K HA 0.457 4.777 4.320 -0.000 0.000 0.336 18 K C 1.020 177.630 176.600 0.017 0.000 0.984 18 K CA -0.089 56.210 56.287 0.020 0.000 1.325 18 K CB 0.054 32.562 32.500 0.014 0.000 1.390 18 K HN 0.720 nan 8.250 nan 0.000 0.615 19 G N -0.187 108.619 108.800 0.011 0.000 2.466 19 G HA2 0.230 4.190 3.960 -0.000 0.000 0.279 19 G HA3 0.230 4.190 3.960 -0.000 0.000 0.279 19 G C -0.253 174.651 174.900 0.006 0.000 1.410 19 G CA 0.204 45.309 45.100 0.008 0.000 1.065 19 G HN 0.513 nan 8.290 nan 0.000 0.547 20 A N -1.451 121.371 122.820 0.003 0.000 2.793 20 A HA 0.459 4.779 4.320 -0.000 0.000 0.301 20 A C 1.658 179.235 177.584 -0.012 0.000 1.172 20 A CA 0.660 52.695 52.037 -0.003 0.000 0.973 20 A CB -0.288 18.712 19.000 -0.000 0.000 1.164 20 A HN 0.501 nan 8.150 nan 0.000 0.542 21 T N 0.340 114.887 114.554 -0.012 0.000 2.755 21 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 21 T C 1.550 176.231 174.700 -0.032 0.000 1.041 21 T CA 1.784 63.874 62.100 -0.017 0.000 1.147 21 T CB -0.040 68.819 68.868 -0.015 0.000 0.847 21 T HN 0.401 nan 8.240 nan 0.000 0.478 22 K N 0.324 120.701 120.400 -0.038 0.000 2.413 22 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 22 K C 0.800 177.364 176.600 -0.060 0.000 1.041 22 K CA -0.025 56.227 56.287 -0.060 0.000 1.082 22 K CB 1.261 33.725 32.500 -0.059 0.000 0.871 22 K HN 0.286 nan 8.250 nan 0.000 0.535 23 G N 0.239 109.015 108.800 -0.040 0.000 3.288 23 G HA2 0.449 4.409 3.960 -0.000 0.000 0.337 23 G HA3 0.449 4.409 3.960 -0.000 0.000 0.337 23 G C 0.339 175.223 174.900 -0.027 0.000 1.142 23 G CA -0.257 44.824 45.100 -0.032 0.000 1.304 23 G HN 0.151 nan 8.290 nan 0.000 0.475 24 G N 1.655 110.429 108.800 -0.042 0.000 3.829 24 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.226 24 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.226 24 G C -0.189 174.681 174.900 -0.049 0.000 1.243 24 G CA -0.719 44.365 45.100 -0.026 0.000 1.211 24 G HN 0.456 nan 8.290 nan 0.000 0.641 25 D N 0.186 120.518 120.400 -0.114 0.000 2.192 25 D HA 0.186 4.826 4.640 -0.000 0.000 0.238 25 D C 0.697 176.934 176.300 -0.106 0.000 1.348 25 D CA 0.660 54.512 54.000 -0.246 0.000 0.938 25 D CB 0.298 40.869 40.800 -0.382 0.000 1.256 25 D HN 0.393 nan 8.370 nan 0.000 0.529 26 Y N -1.692 118.613 120.300 0.009 0.000 2.320 26 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 26 Y C 0.273 176.183 175.900 0.017 0.000 1.190 26 Y CA -1.620 56.509 58.100 0.049 0.000 1.215 26 Y CB -0.354 38.157 38.460 0.085 0.000 1.221 26 Y HN -0.066 nan 8.280 nan 0.000 0.486 27 V N 2.837 122.907 119.914 0.260 0.000 2.726 27 V HA 0.016 4.136 4.120 -0.000 0.000 0.304 27 V C 1.048 177.255 176.094 0.189 0.000 1.115 27 V CA 0.805 63.212 62.300 0.179 0.000 1.264 27 V CB -0.797 31.088 31.823 0.104 0.000 0.867 27 V HN 1.157 nan 8.190 nan 0.000 0.498 28 A N 5.273 128.199 122.820 0.176 0.000 2.172 28 A HA 0.462 4.782 4.320 -0.000 0.000 0.215 28 A C 0.510 177.966 177.584 -0.214 0.000 1.610 28 A CA 0.679 52.717 52.037 0.002 0.000 0.606 28 A CB -0.270 18.837 19.000 0.180 0.000 1.182 28 A HN 0.607 nan 8.150 nan 0.000 0.499 29 F N -1.953 118.015 119.950 0.030 0.000 2.456 29 F HA 0.589 5.116 4.527 0.000 0.000 0.364 29 F C 1.665 177.625 175.800 0.268 0.000 1.092 29 F CA -0.583 57.435 58.000 0.029 0.000 1.125 29 F CB -0.768 38.034 39.000 -0.329 0.000 1.543 29 F HN 0.825 nan 8.300 nan 0.000 0.504 30 G N 0.426 109.580 108.800 0.590 0.000 2.602 30 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.317 30 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.317 30 G C -0.065 175.002 174.900 0.279 0.000 1.327 30 G CA 0.795 46.158 45.100 0.437 0.000 0.971 30 G HN 0.594 nan 8.290 nan 0.000 0.540 31 D N -1.567 118.991 120.400 0.264 0.000 3.300 31 D HA 0.242 4.882 4.640 -0.000 0.000 0.214 31 D C 0.291 176.722 176.300 0.218 0.000 1.227 31 D CA -0.251 53.887 54.000 0.231 0.000 1.341 31 D CB -0.401 40.618 40.800 0.365 0.000 0.921 31 D HN 0.268 nan 8.370 nan 0.000 0.175 32 Y N 1.181 121.531 120.300 0.083 0.000 2.717 32 Y HA 0.386 4.936 4.550 0.000 0.000 0.330 32 Y C 1.144 177.110 175.900 0.110 0.000 1.217 32 Y CA 0.238 58.386 58.100 0.080 0.000 1.506 32 Y CB 0.146 38.636 38.460 0.051 0.000 1.268 32 Y HN 0.065 nan 8.280 nan 0.000 0.561 33 G N 2.152 111.083 108.800 0.218 0.000 2.694 33 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 33 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 33 G C -2.180 172.829 174.900 0.182 0.000 1.386 33 G CA -0.964 44.266 45.100 0.217 0.000 0.872 33 G HN 0.501 nan 8.290 nan 0.000 0.475 34 L N 0.475 121.823 121.223 0.207 0.000 2.325 34 L HA 0.861 5.201 4.340 -0.000 0.000 0.278 34 L C -0.691 176.276 176.870 0.161 0.000 1.023 34 L CA -0.970 53.979 54.840 0.182 0.000 0.811 34 L CB 1.776 43.968 42.059 0.222 0.000 1.249 34 L HN 0.453 nan 8.230 nan 0.000 0.431 35 V N 4.869 124.851 119.914 0.114 0.000 2.760 35 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 35 V C 0.262 176.396 176.094 0.066 0.000 1.077 35 V CA -0.139 62.211 62.300 0.083 0.000 0.910 35 V CB 1.898 33.760 31.823 0.064 0.000 1.008 35 V HN 1.202 nan 8.190 nan 0.000 0.424 36 A N 4.970 127.822 122.820 0.053 0.000 2.325 36 A HA 0.627 4.947 4.320 -0.000 0.000 0.260 36 A C 0.489 178.092 177.584 0.032 0.000 1.133 36 A CA 0.428 52.491 52.037 0.043 0.000 0.801 36 A CB 0.381 19.402 19.000 0.035 0.000 1.092 36 A HN 0.983 nan 8.150 nan 0.000 0.504 37 L N -2.215 119.024 121.223 0.026 0.000 2.877 37 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 37 L C 0.331 177.211 176.870 0.017 0.000 1.027 37 L CA 0.178 55.030 54.840 0.020 0.000 1.135 37 L CB 0.138 42.208 42.059 0.017 0.000 2.080 37 L HN 0.743 nan 8.230 nan 0.000 0.560 38 E N 1.583 121.795 120.200 0.019 0.000 2.263 38 E HA 0.355 4.705 4.350 -0.000 0.000 0.264 38 E C -2.515 174.100 176.600 0.025 0.000 0.923 38 E CA -2.008 54.402 56.400 0.017 0.000 0.802 38 E CB 1.765 31.472 29.700 0.012 0.000 1.228 38 E HN -0.120 nan 8.360 nan 0.000 0.417 39 P HA 0.364 nan 4.420 nan 0.000 0.278 39 P C -1.235 176.102 177.300 0.062 0.000 1.238 39 P CA -0.088 63.039 63.100 0.046 0.000 0.794 39 P CB 1.342 33.068 31.700 0.044 0.000 0.955 40 A N 1.900 124.788 122.820 0.114 0.000 2.452 40 A HA 0.467 4.787 4.320 -0.000 0.000 0.294 40 A C -2.116 175.660 177.584 0.321 0.000 1.010 40 A CA -0.737 51.399 52.037 0.165 0.000 0.613 40 A CB 0.216 19.258 19.000 0.071 0.000 1.363 40 A HN 0.335 nan 8.150 nan 0.000 0.463 41 W N 0.584 121.830 121.300 -0.090 0.000 2.308 41 W HA 0.622 5.282 4.660 -0.000 0.000 0.311 41 W C -0.721 175.742 176.519 -0.093 0.000 1.088 41 W CA -0.889 56.385 57.345 -0.118 0.000 1.309 41 W CB 0.740 30.073 29.460 -0.211 0.000 1.229 41 W HN 0.333 nan 8.180 nan 0.000 0.427 42 I N 3.427 124.063 120.570 0.110 0.000 2.297 42 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 42 I C 1.105 177.250 176.117 0.046 0.000 1.033 42 I CA -0.678 60.666 61.300 0.073 0.000 1.253 42 I CB 0.606 38.640 38.000 0.057 0.000 1.396 42 I HN 0.314 nan 8.210 nan 0.000 0.476 43 T N 2.981 117.574 114.554 0.065 0.000 2.898 43 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 43 T C 1.282 176.012 174.700 0.051 0.000 1.049 43 T CA -0.043 62.095 62.100 0.062 0.000 1.095 43 T CB 1.192 70.112 68.868 0.087 0.000 0.976 43 T HN 0.626 nan 8.240 nan 0.000 0.539 44 A N 1.654 124.498 122.820 0.039 0.000 2.014 44 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 44 A C 2.451 180.073 177.584 0.063 0.000 1.163 44 A CA 0.709 52.766 52.037 0.033 0.000 0.652 44 A CB -0.677 18.328 19.000 0.009 0.000 0.808 44 A HN 0.877 nan 8.150 nan 0.000 0.449 45 Q N 0.169 120.010 119.800 0.068 0.000 2.077 45 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 45 Q C 2.128 178.168 176.000 0.066 0.000 0.989 45 Q CA 2.175 58.018 55.803 0.066 0.000 0.853 45 Q CB -0.436 28.343 28.738 0.067 0.000 0.907 45 Q HN 0.877 nan 8.270 nan 0.000 0.418 46 Q N 0.125 119.970 119.800 0.073 0.000 1.994 46 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 46 Q C 2.311 178.375 176.000 0.106 0.000 0.976 46 Q CA 0.845 56.696 55.803 0.080 0.000 0.828 46 Q CB -0.197 28.592 28.738 0.084 0.000 0.894 46 Q HN 0.330 nan 8.270 nan 0.000 0.432 47 I N 1.178 121.831 120.570 0.140 0.000 2.381 47 I HA -0.309 3.861 4.170 -0.000 0.000 0.255 47 I C 2.333 178.569 176.117 0.198 0.000 1.140 47 I CA 1.215 62.657 61.300 0.236 0.000 1.404 47 I CB -0.297 37.830 38.000 0.211 0.000 1.075 47 I HN 0.297 nan 8.210 nan 0.000 0.433 48 E N 1.503 121.775 120.200 0.119 0.000 2.021 48 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 48 E C 2.233 178.859 176.600 0.044 0.000 0.980 48 E CA 1.439 57.891 56.400 0.086 0.000 0.803 48 E CB -0.284 29.457 29.700 0.067 0.000 0.766 48 E HN 0.304 nan 8.360 nan 0.000 0.449 49 A N 1.317 124.161 122.820 0.038 0.000 1.954 49 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 49 A C 2.373 179.945 177.584 -0.020 0.000 1.199 49 A CA 2.814 54.859 52.037 0.014 0.000 0.657 49 A CB -1.361 17.655 19.000 0.026 0.000 0.823 49 A HN 0.446 nan 8.150 nan 0.000 0.463 50 A N -0.841 121.964 122.820 -0.024 0.000 1.819 50 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 50 A C 2.180 179.638 177.584 -0.209 0.000 1.226 50 A CA 1.771 53.724 52.037 -0.140 0.000 0.608 50 A CB -0.816 18.077 19.000 -0.179 0.000 0.877 50 A HN 0.528 nan 8.150 nan 0.000 0.452 51 R N -0.583 119.802 120.500 -0.192 0.000 2.165 51 R HA -0.200 4.140 4.340 -0.000 0.000 0.254 51 R C 2.053 178.292 176.300 -0.101 0.000 1.153 51 R CA 2.328 58.349 56.100 -0.133 0.000 0.971 51 R CB -0.752 29.582 30.300 0.056 0.000 0.878 51 R HN 0.412 nan 8.270 nan 0.000 0.449 52 V N 0.209 120.087 119.914 -0.060 0.000 2.227 52 V HA -0.184 3.936 4.120 -0.000 0.000 0.238 52 V C 2.279 178.320 176.094 -0.090 0.000 1.039 52 V CA 2.270 64.537 62.300 -0.053 0.000 0.990 52 V CB -0.758 31.051 31.823 -0.023 0.000 0.635 52 V HN 0.545 nan 8.190 nan 0.000 0.453 53 A N -0.135 122.636 122.820 -0.081 0.000 1.927 53 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 53 A C 2.216 179.711 177.584 -0.148 0.000 1.185 53 A CA 3.040 55.024 52.037 -0.089 0.000 0.639 53 A CB -0.899 18.064 19.000 -0.061 0.000 0.820 53 A HN 0.815 nan 8.150 nan 0.000 0.451 54 M N 0.541 120.024 119.600 -0.194 0.000 3.267 54 M HA -0.257 4.223 4.480 -0.000 0.000 0.277 54 M C 2.110 178.126 176.300 -0.473 0.000 1.045 54 M CA 3.266 58.384 55.300 -0.303 0.000 1.055 54 M CB -1.072 31.332 32.600 -0.326 0.000 1.224 54 M HN 0.686 nan 8.290 nan 0.000 0.557 55 V N -0.754 118.908 119.914 -0.420 0.000 2.358 55 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 55 V C 2.335 178.183 176.094 -0.410 0.000 1.047 55 V CA 2.361 64.339 62.300 -0.536 0.000 1.035 55 V CB -1.112 30.612 31.823 -0.166 0.000 0.658 55 V HN 0.732 nan 8.190 nan 0.000 0.452 56 R N 0.427 120.798 120.500 -0.216 0.000 2.244 56 R HA -0.261 4.079 4.340 -0.000 0.000 0.252 56 R C 2.308 178.539 176.300 -0.116 0.000 1.177 56 R CA 2.202 58.229 56.100 -0.122 0.000 1.004 56 R CB -1.366 28.880 30.300 -0.089 0.000 0.873 56 R HN 0.905 nan 8.270 nan 0.000 0.469 57 H N 0.084 118.955 119.070 -0.331 0.000 2.276 57 H HA -0.156 4.400 4.556 0.000 0.000 0.301 57 H C 0.318 175.557 175.328 -0.149 0.000 1.073 57 H CA 1.853 57.744 56.048 -0.261 0.000 1.311 57 H CB -0.371 29.186 29.762 -0.341 0.000 1.379 57 H HN 0.257 nan 8.280 nan 0.000 0.494 58 F N 2.087 122.299 119.950 0.435 0.000 2.883 58 F HA 0.380 4.907 4.527 -0.000 0.000 0.312 58 F C 0.111 175.960 175.800 0.083 0.000 1.246 58 F CA -1.403 56.756 58.000 0.266 0.000 1.238 58 F CB -0.984 38.186 39.000 0.284 0.000 1.195 58 F HN -0.049 nan 8.300 nan 0.000 0.526 59 R N 1.480 122.096 120.500 0.193 0.000 2.820 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 59 R C 0.395 176.794 176.300 0.166 0.000 0.843 59 R CA 0.157 56.334 56.100 0.129 0.000 1.065 59 R CB 0.023 30.357 30.300 0.057 0.000 0.915 59 R HN 0.650 nan 8.270 nan 0.000 0.407 60 R N 1.625 122.212 120.500 0.145 0.000 1.430 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.404 60 R C -0.660 175.708 176.300 0.114 0.000 1.314 60 R CA 1.540 57.702 56.100 0.104 0.000 1.171 60 R CB -1.294 29.042 30.300 0.060 0.000 3.410 60 R HN 1.353 nan 8.270 nan 0.000 0.488 61 G N 1.733 110.575 108.800 0.069 0.000 2.324 61 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 61 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 61 G C 0.102 174.954 174.900 -0.080 0.000 1.297 61 G CA 0.189 45.254 45.100 -0.058 0.000 0.853 61 G HN 1.058 nan 8.290 nan 0.000 0.535 62 G N -0.478 108.202 108.800 -0.200 0.000 2.765 62 G HA2 0.338 4.298 3.960 -0.000 0.000 0.230 62 G HA3 0.338 4.298 3.960 -0.000 0.000 0.230 62 G C 0.355 175.196 174.900 -0.099 0.000 1.238 62 G CA 0.866 45.870 45.100 -0.161 0.000 0.854 62 G HN 0.733 nan 8.290 nan 0.000 0.579 63 K N -0.107 120.217 120.400 -0.127 0.000 2.118 63 K HA 0.482 4.802 4.320 -0.000 0.000 0.264 63 K C 0.079 176.479 176.600 -0.334 0.000 1.000 63 K CA -0.562 55.634 56.287 -0.152 0.000 0.929 63 K CB 0.466 32.896 32.500 -0.117 0.000 1.021 63 K HN 0.379 nan 8.250 nan 0.000 0.463 64 I N 3.426 123.854 120.570 -0.237 0.000 2.562 64 I HA 0.322 4.492 4.170 -0.000 0.000 0.301 64 I C -0.417 175.602 176.117 -0.163 0.000 1.003 64 I CA -1.008 60.146 61.300 -0.243 0.000 1.127 64 I CB 1.066 39.059 38.000 -0.012 0.000 1.304 64 I HN 0.466 nan 8.210 nan 0.000 0.446 65 F N 4.608 124.647 119.950 0.148 0.000 2.456 65 F HA 0.669 5.196 4.527 0.000 0.000 0.364 65 F C 0.365 176.276 175.800 0.184 0.000 1.092 65 F CA -1.220 56.829 58.000 0.081 0.000 1.125 65 F CB 0.622 39.621 39.000 -0.001 0.000 1.543 65 F HN 0.231 nan 8.300 nan 0.000 0.504 66 I N -1.510 119.210 120.570 0.252 0.000 2.564 66 I HA 0.354 4.524 4.170 -0.000 0.000 0.263 66 I C -0.405 175.659 176.117 -0.090 0.000 1.298 66 I CA -0.461 60.820 61.300 -0.031 0.000 1.157 66 I CB 1.312 39.359 38.000 0.078 0.000 1.461 66 I HN 0.481 nan 8.210 nan 0.000 0.463 67 R N 3.527 123.947 120.500 -0.134 0.000 2.313 67 R HA 0.276 4.616 4.340 -0.000 0.000 0.199 67 R C 0.309 176.561 176.300 -0.080 0.000 0.958 67 R CA 0.370 56.435 56.100 -0.058 0.000 1.047 67 R CB 0.291 30.595 30.300 0.008 0.000 0.955 67 R HN 0.644 nan 8.270 nan 0.000 0.481 68 I N -2.275 118.213 120.570 -0.135 0.000 2.465 68 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 68 I C -1.175 174.977 176.117 0.059 0.000 1.014 68 I CA -1.110 60.149 61.300 -0.069 0.000 1.093 68 I CB 1.082 39.000 38.000 -0.137 0.000 1.267 68 I HN -0.230 nan 8.210 nan 0.000 0.431 69 F N 8.719 128.608 119.950 -0.101 0.000 2.493 69 F HA 0.793 5.320 4.527 -0.000 0.000 0.329 69 F C -2.539 173.215 175.800 -0.075 0.000 1.126 69 F CA -2.329 55.623 58.000 -0.080 0.000 0.937 69 F CB 2.122 41.077 39.000 -0.075 0.000 1.146 69 F HN 0.391 nan 8.300 nan 0.000 0.442 70 P HA 0.304 nan 4.420 nan 0.000 0.281 70 P C -1.054 175.837 177.300 -0.680 0.000 1.249 70 P CA -0.053 62.741 63.100 -0.510 0.000 0.810 70 P CB 1.956 33.445 31.700 -0.352 0.000 1.008 71 D N -1.011 119.183 120.400 -0.343 0.000 3.042 71 D HA -0.047 4.593 4.640 -0.000 0.000 0.512 71 D C -0.091 176.156 176.300 -0.088 0.000 0.886 71 D CA -0.138 53.687 54.000 -0.292 0.000 1.043 71 D CB -0.957 39.687 40.800 -0.260 0.000 1.677 71 D HN 0.284 nan 8.370 nan 0.000 0.301 72 K N 1.902 122.240 120.400 -0.105 0.000 2.349 72 K HA 0.382 4.702 4.320 -0.000 0.000 0.289 72 K C -2.620 174.014 176.600 0.058 0.000 1.064 72 K CA -1.422 54.785 56.287 -0.134 0.000 0.947 72 K CB 0.938 33.180 32.500 -0.430 0.000 1.007 72 K HN -0.195 nan 8.250 nan 0.000 0.478 73 P HA -0.054 nan 4.420 nan 0.000 0.276 73 P C -1.458 175.872 177.300 0.051 0.000 1.264 73 P CA -0.112 63.046 63.100 0.097 0.000 0.769 73 P CB 0.151 31.950 31.700 0.165 0.000 0.840 74 Y N 4.858 125.066 120.300 -0.153 0.000 2.350 74 Y HA 0.366 4.916 4.550 -0.000 0.000 0.340 74 Y C 0.345 176.211 175.900 -0.057 0.000 1.006 74 Y CA -0.881 57.223 58.100 0.005 0.000 1.166 74 Y CB 0.214 38.720 38.460 0.076 0.000 1.168 74 Y HN 0.287 nan 8.280 nan 0.000 0.502 75 T N 3.620 118.177 114.554 0.004 0.000 2.918 75 T HA 0.662 5.012 4.350 -0.000 0.000 0.286 75 T C -0.970 173.538 174.700 -0.321 0.000 1.026 75 T CA -1.022 60.985 62.100 -0.155 0.000 1.031 75 T CB 2.173 71.021 68.868 -0.033 0.000 1.046 75 T HN 0.685 nan 8.240 nan 0.000 0.479 76 K N 1.042 121.283 120.400 -0.266 0.000 2.550 76 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 76 K C -0.973 175.543 176.600 -0.140 0.000 0.943 76 K CA -0.872 55.267 56.287 -0.246 0.000 0.806 76 K CB 1.419 33.715 32.500 -0.340 0.000 1.289 76 K HN 0.400 nan 8.250 nan 0.000 0.435 77 K N 3.319 123.660 120.400 -0.097 0.000 2.448 77 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 77 K C -2.132 174.430 176.600 -0.062 0.000 1.009 77 K CA -1.598 54.651 56.287 -0.064 0.000 0.995 77 K CB 0.742 33.215 32.500 -0.045 0.000 0.917 77 K HN 0.420 nan 8.250 nan 0.000 0.481 78 P HA -0.073 nan 4.420 nan 0.000 0.301 78 P C -0.255 177.024 177.300 -0.035 0.000 1.445 78 P CA 0.540 63.614 63.100 -0.042 0.000 0.741 78 P CB -0.272 31.409 31.700 -0.032 0.000 1.426 79 L N -5.392 115.808 121.223 -0.038 0.000 4.800 79 L HA -0.274 4.066 4.340 -0.000 0.000 0.412 79 L C 0.871 177.727 176.870 -0.024 0.000 1.063 79 L CA 0.591 55.412 54.840 -0.031 0.000 1.114 79 L CB -1.873 40.169 42.059 -0.028 0.000 2.089 79 L HN 0.154 nan 8.230 nan 0.000 0.686 80 E N 0.034 120.221 120.200 -0.023 0.000 3.130 80 E HA 0.672 5.022 4.350 -0.000 0.000 0.264 80 E C -0.094 176.497 176.600 -0.016 0.000 1.006 80 E CA 0.652 57.041 56.400 -0.017 0.000 0.973 80 E CB 0.843 30.534 29.700 -0.015 0.000 3.001 80 E HN 0.046 nan 8.360 nan 0.000 0.586 81 V N 1.886 121.792 119.914 -0.014 0.000 2.823 81 V HA 0.431 4.551 4.120 -0.000 0.000 0.296 81 V C -0.862 175.226 176.094 -0.009 0.000 1.250 81 V CA -0.640 61.654 62.300 -0.011 0.000 0.939 81 V CB 1.179 32.996 31.823 -0.009 0.000 1.062 81 V HN 0.564 nan 8.190 nan 0.000 0.433 82 R N 4.935 125.430 120.500 -0.008 0.000 3.531 82 R HA -0.262 4.078 4.340 -0.000 0.000 0.582 82 R C 0.896 177.194 176.300 -0.005 0.000 0.241 82 R CA 1.484 57.581 56.100 -0.005 0.000 1.798 82 R CB -1.381 28.918 30.300 -0.003 0.000 0.875 82 R HN 2.309 nan 8.270 nan 0.000 0.617 83 M N -1.216 118.382 119.600 -0.002 0.000 3.691 83 M HA -0.181 4.299 4.480 -0.000 0.000 0.163 83 M C 0.274 176.574 176.300 0.001 0.000 1.457 83 M CA 1.777 57.077 55.300 -0.001 0.000 0.984 83 M CB -2.276 30.322 32.600 -0.002 0.000 1.313 83 M HN 1.843 nan 8.290 nan 0.000 0.471 84 G N 2.129 110.931 108.800 0.004 0.000 2.693 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 84 G C -0.603 174.301 174.900 0.006 0.000 1.354 84 G CA 0.400 45.504 45.100 0.006 0.000 0.873 84 G HN 1.335 nan 8.290 nan 0.000 0.562 85 K N 0.139 120.544 120.400 0.009 0.000 2.138 85 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 85 K C 0.994 177.593 176.600 -0.001 0.000 1.015 85 K CA 0.582 56.874 56.287 0.009 0.000 0.917 85 K CB 0.391 32.901 32.500 0.016 0.000 1.021 85 K HN 1.390 nan 8.250 nan 0.000 0.485 86 G N 1.950 110.746 108.800 -0.007 0.000 2.353 86 G HA2 0.180 4.140 3.960 -0.000 0.000 0.284 86 G HA3 0.180 4.140 3.960 -0.000 0.000 0.284 86 G C -0.670 174.212 174.900 -0.030 0.000 1.172 86 G CA -0.466 44.619 45.100 -0.025 0.000 0.854 86 G HN 0.581 nan 8.290 nan 0.000 0.485 87 K N 3.034 123.413 120.400 -0.035 0.000 3.216 87 K HA 0.246 4.566 4.320 -0.000 0.000 0.277 87 K C 1.363 177.925 176.600 -0.064 0.000 1.246 87 K CA 0.180 56.446 56.287 -0.035 0.000 1.227 87 K CB -0.527 31.958 32.500 -0.026 0.000 1.487 87 K HN 0.462 nan 8.250 nan 0.000 0.341 88 G N 1.621 110.370 108.800 -0.085 0.000 2.190 88 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.295 88 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.295 88 G C -0.005 174.801 174.900 -0.156 0.000 1.507 88 G CA 0.487 45.501 45.100 -0.143 0.000 1.034 88 G HN 0.795 nan 8.290 nan 0.000 0.483 89 N N -2.935 115.636 118.700 -0.215 0.000 2.967 89 N HA -0.256 4.484 4.740 -0.000 0.000 0.218 89 N C 1.209 176.599 175.510 -0.200 0.000 0.870 89 N CA 0.715 53.598 53.050 -0.278 0.000 1.030 89 N CB -1.240 37.108 38.487 -0.232 0.000 1.027 89 N HN 0.213 nan 8.380 nan 0.000 0.603 90 V N 0.730 120.546 119.914 -0.164 0.000 2.876 90 V HA -0.271 3.849 4.120 -0.000 0.000 0.265 90 V C 1.921 177.959 176.094 -0.092 0.000 1.135 90 V CA 2.527 64.756 62.300 -0.118 0.000 1.152 90 V CB -0.702 31.047 31.823 -0.124 0.000 0.727 90 V HN 0.600 nan 8.190 nan 0.000 0.511 91 E N -1.288 118.851 120.200 -0.100 0.000 2.500 91 E HA 0.487 4.837 4.350 -0.000 0.000 0.217 91 E C 0.948 177.542 176.600 -0.010 0.000 0.848 91 E CA 0.698 57.083 56.400 -0.025 0.000 1.217 91 E CB 0.485 30.205 29.700 0.033 0.000 1.217 91 E HN 0.441 nan 8.360 nan 0.000 0.573 92 G N -0.579 108.157 108.800 -0.106 0.000 2.295 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.195 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.195 92 G C -1.286 173.421 174.900 -0.322 0.000 1.269 92 G CA -0.508 44.500 45.100 -0.152 0.000 1.170 92 G HN 0.046 nan 8.290 nan 0.000 0.511 93 Y N -0.925 119.387 120.300 0.020 0.000 2.686 93 Y HA 0.856 5.406 4.550 -0.000 0.000 0.330 93 Y C 0.909 176.773 175.900 -0.061 0.000 1.082 93 Y CA -0.356 57.730 58.100 -0.023 0.000 1.158 93 Y CB 1.593 39.990 38.460 -0.104 0.000 1.333 93 Y HN 1.290 nan 8.280 nan 0.000 0.519 94 V N -2.211 117.725 119.914 0.038 0.000 3.130 94 V HA 1.025 5.145 4.120 -0.000 0.000 0.308 94 V C -1.450 174.538 176.094 -0.177 0.000 1.413 94 V CA -1.262 60.999 62.300 -0.065 0.000 1.053 94 V CB 1.346 33.144 31.823 -0.041 0.000 1.075 94 V HN 1.102 nan 8.190 nan 0.000 0.465 95 A N 0.096 122.817 122.820 -0.165 0.000 2.380 95 A HA 0.875 5.195 4.320 -0.000 0.000 0.315 95 A C -0.587 176.882 177.584 -0.192 0.000 1.101 95 A CA -0.703 51.223 52.037 -0.184 0.000 0.771 95 A CB 1.753 20.674 19.000 -0.131 0.000 1.287 95 A HN 1.640 nan 8.150 nan 0.000 0.436 96 V N 1.462 121.255 119.914 -0.201 0.000 2.470 96 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 96 V C -0.242 175.807 176.094 -0.076 0.000 1.040 96 V CA -0.045 62.150 62.300 -0.175 0.000 1.008 96 V CB 0.788 32.515 31.823 -0.161 0.000 0.990 96 V HN 0.556 nan 8.190 nan 0.000 0.477 97 V N 5.228 125.130 119.914 -0.020 0.000 2.383 97 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 97 V C 0.201 176.307 176.094 0.021 0.000 1.001 97 V CA -0.939 61.361 62.300 -0.000 0.000 0.828 97 V CB 0.675 32.507 31.823 0.015 0.000 1.069 97 V HN 0.813 nan 8.190 nan 0.000 0.451 98 K N 5.110 125.513 120.400 0.006 0.000 2.401 98 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 98 K C -2.162 174.444 176.600 0.011 0.000 1.018 98 K CA -1.438 54.856 56.287 0.012 0.000 0.981 98 K CB 0.709 33.209 32.500 -0.001 0.000 0.933 98 K HN 0.337 nan 8.250 nan 0.000 0.477 99 P HA -0.190 nan 4.420 nan 0.000 0.252 99 P C 0.456 177.763 177.300 0.010 0.000 1.147 99 P CA 1.165 64.274 63.100 0.015 0.000 0.779 99 P CB 0.215 31.924 31.700 0.015 0.000 0.733 100 G N 2.382 111.189 108.800 0.013 0.000 2.218 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G C 0.422 175.327 174.900 0.007 0.000 0.994 100 G CA -0.103 45.005 45.100 0.012 0.000 0.637 100 G HN 0.751 nan 8.290 nan 0.000 0.505 101 R N 0.453 120.952 120.500 -0.002 0.000 2.811 101 R HA 0.348 4.688 4.340 -0.000 0.000 0.265 101 R C 0.298 176.598 176.300 -0.001 0.000 1.026 101 R CA 0.258 56.348 56.100 -0.017 0.000 1.142 101 R CB 0.276 30.559 30.300 -0.028 0.000 1.027 101 R HN 0.133 nan 8.270 nan 0.000 0.465 102 V N 6.655 126.564 119.914 -0.009 0.000 2.338 102 V HA -0.026 4.094 4.120 -0.000 0.000 0.255 102 V C 1.493 177.592 176.094 0.008 0.000 1.082 102 V CA -0.262 62.053 62.300 0.024 0.000 0.951 102 V CB 0.675 32.521 31.823 0.038 0.000 1.102 102 V HN 0.818 nan 8.190 nan 0.000 0.489 103 M N 3.512 123.130 119.600 0.030 0.000 3.288 103 M HA -0.018 4.462 4.480 -0.000 0.000 0.291 103 M C 0.724 176.913 176.300 -0.185 0.000 1.067 103 M CA 2.203 57.480 55.300 -0.039 0.000 1.066 103 M CB -0.589 32.143 32.600 0.219 0.000 1.172 103 M HN 0.430 nan 8.290 nan 0.000 0.584 104 F N -0.663 119.354 119.950 0.111 0.000 2.780 104 F HA 0.478 5.005 4.527 0.000 0.000 0.394 104 F C -0.366 175.542 175.800 0.180 0.000 1.244 104 F CA -0.860 57.227 58.000 0.146 0.000 1.133 104 F CB 0.712 39.777 39.000 0.109 0.000 1.528 104 F HN 0.364 nan 8.300 nan 0.000 0.496 105 E N -0.969 119.497 120.200 0.443 0.000 2.720 105 E HA 0.533 4.883 4.350 -0.000 0.000 0.298 105 E C -2.198 174.555 176.600 0.254 0.000 1.150 105 E CA -0.952 55.657 56.400 0.347 0.000 0.921 105 E CB 0.772 30.710 29.700 0.396 0.000 1.164 105 E HN 0.393 nan 8.360 nan 0.000 0.447 106 V N -1.099 118.907 119.914 0.154 0.000 3.126 106 V HA 1.048 5.168 4.120 -0.000 0.000 0.314 106 V C -0.253 175.860 176.094 0.031 0.000 1.138 106 V CA -0.405 61.874 62.300 -0.035 0.000 1.034 106 V CB 1.350 33.163 31.823 -0.016 0.000 1.075 106 V HN 1.216 nan 8.190 nan 0.000 0.442 107 A N -0.583 122.192 122.820 -0.075 0.000 2.588 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 107 A C 0.507 178.056 177.584 -0.059 0.000 1.136 107 A CA -0.237 51.808 52.037 0.014 0.000 0.681 107 A CB 0.932 20.003 19.000 0.117 0.000 1.282 107 A HN 2.728 nan 8.150 nan 0.000 0.421 108 G N -1.313 107.473 108.800 -0.025 0.000 2.314 108 G HA2 0.204 4.164 3.960 -0.000 0.000 0.292 108 G HA3 0.204 4.164 3.960 -0.000 0.000 0.292 108 G C -0.200 174.621 174.900 -0.132 0.000 1.059 108 G CA 0.552 45.617 45.100 -0.059 0.000 0.982 108 G HN 1.823 nan 8.290 nan 0.000 0.505 109 V N -0.632 119.190 119.914 -0.153 0.000 3.098 109 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 109 V C 0.688 176.646 176.094 -0.228 0.000 1.351 109 V CA -0.329 61.831 62.300 -0.234 0.000 0.999 109 V CB 2.108 33.699 31.823 -0.386 0.000 1.104 109 V HN 1.218 nan 8.190 nan 0.000 0.438 110 T N -0.243 114.182 114.554 -0.215 0.000 2.934 110 T HA 0.073 4.423 4.350 -0.000 0.000 0.306 110 T C 1.108 175.628 174.700 -0.301 0.000 1.042 110 T CA 0.707 62.685 62.100 -0.204 0.000 1.145 110 T CB 0.584 69.368 68.868 -0.139 0.000 0.982 110 T HN 1.024 nan 8.240 nan 0.000 0.544 111 E N 1.807 121.765 120.200 -0.402 0.000 2.401 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 111 E C 1.606 178.019 176.600 -0.312 0.000 1.023 111 E CA 1.325 57.331 56.400 -0.656 0.000 0.859 111 E CB -0.180 29.092 29.700 -0.713 0.000 0.780 111 E HN 0.981 nan 8.360 nan 0.000 0.523 112 E N 0.811 120.904 120.200 -0.178 0.000 2.170 112 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 112 E C 2.060 178.630 176.600 -0.051 0.000 0.981 112 E CA 0.333 56.686 56.400 -0.079 0.000 0.830 112 E CB -0.100 29.574 29.700 -0.043 0.000 0.775 112 E HN 0.331 nan 8.360 nan 0.000 0.470 113 Q N 0.861 120.610 119.800 -0.086 0.000 2.033 113 Q HA -0.019 4.321 4.340 -0.000 0.000 0.196 113 Q C 2.352 178.305 176.000 -0.078 0.000 0.970 113 Q CA 1.310 57.086 55.803 -0.044 0.000 0.828 113 Q CB -0.150 28.508 28.738 -0.133 0.000 0.895 113 Q HN 0.384 nan 8.270 nan 0.000 0.440 114 A N 1.323 124.059 122.820 -0.141 0.000 1.834 114 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 114 A C 2.011 179.572 177.584 -0.037 0.000 1.203 114 A CA 1.563 53.547 52.037 -0.089 0.000 0.621 114 A CB -0.817 18.081 19.000 -0.170 0.000 0.841 114 A HN 0.435 nan 8.150 nan 0.000 0.446 115 M N -0.839 118.731 119.600 -0.049 0.000 2.703 115 M HA -0.187 4.293 4.480 -0.000 0.000 0.253 115 M C 1.539 177.857 176.300 0.030 0.000 1.060 115 M CA 2.011 57.334 55.300 0.038 0.000 1.059 115 M CB -0.070 32.565 32.600 0.059 0.000 1.399 115 M HN 0.619 nan 8.290 nan 0.000 0.526 116 E N -0.435 119.766 120.200 0.002 0.000 2.206 116 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 116 E C 1.642 178.220 176.600 -0.037 0.000 0.935 116 E CA 1.116 57.529 56.400 0.023 0.000 0.875 116 E CB -0.190 29.553 29.700 0.072 0.000 0.841 116 E HN 0.382 nan 8.360 nan 0.000 0.477 117 A N 1.663 124.388 122.820 -0.158 0.000 1.834 117 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 117 A C 2.254 179.769 177.584 -0.115 0.000 1.203 117 A CA 1.828 53.709 52.037 -0.260 0.000 0.621 117 A CB -1.191 17.723 19.000 -0.143 0.000 0.841 117 A HN 0.327 nan 8.150 nan 0.000 0.446 118 L N -0.379 120.814 121.223 -0.050 0.000 2.089 118 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 118 L C 2.744 179.605 176.870 -0.015 0.000 1.079 118 L CA 1.968 56.790 54.840 -0.030 0.000 0.758 118 L CB -0.796 41.289 42.059 0.042 0.000 0.891 118 L HN 0.615 nan 8.230 nan 0.000 0.433 119 R N 0.734 121.243 120.500 0.014 0.000 2.204 119 R HA -0.229 4.111 4.340 -0.000 0.000 0.253 119 R C 1.864 178.210 176.300 0.078 0.000 1.172 119 R CA 1.730 57.855 56.100 0.041 0.000 0.994 119 R CB -0.117 30.232 30.300 0.081 0.000 0.874 119 R HN 0.334 nan 8.270 nan 0.000 0.462 120 I N 0.536 121.160 120.570 0.090 0.000 3.035 120 I HA 0.066 4.236 4.170 -0.000 0.000 0.271 120 I C 2.518 178.662 176.117 0.045 0.000 1.190 120 I CA 0.764 62.171 61.300 0.179 0.000 1.472 120 I CB -1.383 36.678 38.000 0.100 0.000 1.116 120 I HN 0.226 nan 8.210 nan 0.000 0.443 121 A N 1.536 124.322 122.820 -0.058 0.000 1.917 121 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 121 A C 2.407 179.959 177.584 -0.053 0.000 1.182 121 A CA 2.068 54.039 52.037 -0.111 0.000 0.633 121 A CB -1.367 17.530 19.000 -0.171 0.000 0.819 121 A HN 0.425 nan 8.150 nan 0.000 0.448 122 G N -2.420 106.323 108.800 -0.096 0.000 2.559 122 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 122 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 122 G C 1.244 176.010 174.900 -0.224 0.000 1.126 122 G CA 0.854 45.861 45.100 -0.156 0.000 0.778 122 G HN 0.712 nan 8.290 nan 0.000 0.543 123 H N -0.287 118.787 119.070 0.006 0.000 2.553 123 H HA 0.184 4.740 4.556 0.000 0.000 0.265 123 H C 1.797 177.127 175.328 0.003 0.000 0.964 123 H CA 0.461 56.512 56.048 0.005 0.000 1.156 123 H CB 0.610 30.371 29.762 -0.001 0.000 1.411 123 H HN 0.250 nan 8.280 nan 0.000 0.558 124 K N 0.566 121.015 120.400 0.081 0.000 2.161 124 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 124 K C 0.873 177.505 176.600 0.054 0.000 1.035 124 K CA -0.087 56.233 56.287 0.056 0.000 0.970 124 K CB -0.321 32.193 32.500 0.024 0.000 0.866 124 K HN 0.035 nan 8.250 nan 0.000 0.461 125 L N 3.581 124.834 121.223 0.051 0.000 2.506 125 L HA -0.020 4.320 4.340 -0.000 0.000 0.281 125 L C -1.634 175.261 176.870 0.042 0.000 1.228 125 L CA -0.312 54.565 54.840 0.062 0.000 0.850 125 L CB -0.067 42.039 42.059 0.078 0.000 1.110 125 L HN 0.135 nan 8.230 nan 0.000 0.496 126 P HA 0.220 nan 4.420 nan 0.000 0.236 126 P C -0.593 176.720 177.300 0.021 0.000 1.749 126 P CA 0.256 63.374 63.100 0.030 0.000 0.994 126 P CB 0.181 31.899 31.700 0.029 0.000 1.599 127 I N -1.773 118.808 120.570 0.018 0.000 3.850 127 I HA 0.468 4.638 4.170 -0.000 0.000 0.272 127 I C 0.136 176.252 176.117 -0.002 0.000 1.109 127 I CA -1.190 60.117 61.300 0.012 0.000 1.282 127 I CB 0.646 38.660 38.000 0.023 0.000 1.337 127 I HN -0.359 nan 8.210 nan 0.000 0.438 128 K N 0.333 120.734 120.400 0.001 0.000 2.259 128 K HA 0.774 5.094 4.320 -0.000 0.000 0.252 128 K C -1.172 175.429 176.600 0.002 0.000 0.936 128 K CA -0.564 55.719 56.287 -0.007 0.000 0.810 128 K CB 2.199 34.699 32.500 0.000 0.000 1.143 128 K HN 0.858 nan 8.250 nan 0.000 0.427 129 T N -1.120 113.431 114.554 -0.006 0.000 2.831 129 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 129 T C -1.006 173.704 174.700 0.018 0.000 1.070 129 T CA -0.966 61.142 62.100 0.013 0.000 1.010 129 T CB 2.121 70.998 68.868 0.016 0.000 1.264 129 T HN 0.476 nan 8.240 nan 0.000 0.532 130 K N 0.615 121.036 120.400 0.035 0.000 2.527 130 K HA 0.595 4.915 4.320 -0.000 0.000 0.260 130 K C -1.406 175.228 176.600 0.057 0.000 0.937 130 K CA -1.074 55.237 56.287 0.039 0.000 0.826 130 K CB 1.561 34.082 32.500 0.035 0.000 1.359 130 K HN 0.743 nan 8.250 nan 0.000 0.434 131 I N 1.269 121.876 120.570 0.062 0.000 2.530 131 I HA 0.606 4.776 4.170 -0.000 0.000 0.297 131 I C -0.379 175.779 176.117 0.068 0.000 1.011 131 I CA -0.925 60.425 61.300 0.085 0.000 1.107 131 I CB 1.054 39.117 38.000 0.105 0.000 1.285 131 I HN 0.330 nan 8.210 nan 0.000 0.436 132 V N 4.717 124.667 119.914 0.060 0.000 3.158 132 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 132 V C 0.724 176.734 176.094 -0.141 0.000 1.181 132 V CA -0.709 61.585 62.300 -0.011 0.000 1.054 132 V CB 2.338 34.164 31.823 0.004 0.000 1.085 132 V HN 0.782 nan 8.190 nan 0.000 0.446 133 R N -0.242 120.099 120.500 -0.266 0.000 2.107 133 R HA 0.604 4.944 4.340 -0.000 0.000 0.195 133 R C 0.799 176.914 176.300 -0.308 0.000 1.214 133 R CA 0.052 55.808 56.100 -0.574 0.000 1.129 133 R CB 0.594 30.512 30.300 -0.636 0.000 1.045 133 R HN 0.706 nan 8.270 nan 0.000 0.489 134 R N -1.749 118.649 120.500 -0.170 0.000 4.246 134 R HA -0.062 4.278 4.340 -0.000 0.000 0.254 134 R C -1.248 175.015 176.300 -0.062 0.000 0.888 134 R CA 0.141 56.190 56.100 -0.086 0.000 0.691 134 R CB -0.234 30.021 30.300 -0.075 0.000 1.925 134 R HN 0.188 nan 8.270 nan 0.000 0.401 135 D N -1.161 119.209 120.400 -0.050 0.000 2.978 135 D HA -0.250 4.390 4.640 -0.000 0.000 0.205 135 D C 0.659 176.927 176.300 -0.053 0.000 1.093 135 D CA 1.324 55.295 54.000 -0.048 0.000 1.006 135 D CB -1.092 39.679 40.800 -0.049 0.000 1.116 135 D HN 0.542 nan 8.370 nan 0.000 0.419 136 A N -0.226 122.573 122.820 -0.035 0.000 2.546 136 A HA -0.030 4.290 4.320 -0.000 0.000 0.190 136 A C 1.251 178.803 177.584 -0.053 0.000 1.102 136 A CA 1.504 53.531 52.037 -0.015 0.000 0.909 136 A CB -0.563 18.478 19.000 0.069 0.000 0.818 136 A HN 0.275 nan 8.150 nan 0.000 0.557 137 Y N -2.073 118.166 120.300 -0.101 0.000 2.956 137 Y HA 0.525 5.075 4.550 -0.000 0.000 0.354 137 Y C 0.647 176.415 175.900 -0.221 0.000 1.248 137 Y CA -0.049 57.957 58.100 -0.157 0.000 1.158 137 Y CB 0.907 39.236 38.460 -0.218 0.000 1.418 137 Y HN 0.746 nan 8.280 nan 0.000 0.763 138 D N -1.062 119.435 120.400 0.162 0.000 3.322 138 D HA -0.075 4.565 4.640 -0.000 0.000 0.304 138 D C -1.860 174.480 176.300 0.068 0.000 1.246 138 D CA -0.503 53.472 54.000 -0.041 0.000 0.746 138 D CB -0.397 40.366 40.800 -0.062 0.000 1.296 138 D HN 0.580 nan 8.370 nan 0.000 0.491 139 E N -0.117 120.081 120.200 -0.004 0.000 2.409 139 E HA 0.629 4.979 4.350 -0.000 0.000 0.259 139 E C -0.547 176.053 176.600 -0.001 0.000 0.932 139 E CA -0.282 56.127 56.400 0.016 0.000 0.809 139 E CB 1.564 31.257 29.700 -0.012 0.000 1.341 139 E HN 0.580 nan 8.360 nan 0.000 0.405 140 A N 2.589 125.413 122.820 0.007 0.000 5.813 140 A HA 0.425 4.745 4.320 -0.000 0.000 0.186 140 A C -1.439 176.143 177.584 -0.004 0.000 0.898 140 A CA -0.599 51.436 52.037 -0.004 0.000 0.822 140 A CB 1.098 20.090 19.000 -0.013 0.000 2.156 140 A HN 0.341 nan 8.150 nan 0.000 1.053 141 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 141 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481