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 3hks_1_B DATA FIRST_RESID 16 DATA SEQUENCE SKTYPQSAGN IRKGGHIVIK NRPCKVVEVS TSKTGKHGHA KCHFVAIDIF DATA SEQUENCE TAKKLEDIVP SSHNCDVPHV NRVDYQLIDI TEDGFVSLLT DSGGTKDDLK DATA SEQUENCE LPTDDGLTAQ MRLGFDEGKD IVVSVMSSMG EEQICAVKEV GG 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.733 174.600 0.221 0.000 1.055 16 S CA 0.000 58.286 58.200 0.144 0.000 1.107 16 S CB 0.000 63.248 63.200 0.081 0.000 0.593 17 K N 2.137 122.639 120.400 0.171 0.000 2.305 17 K HA 0.193 4.513 4.320 -0.001 0.000 0.199 17 K C 0.891 177.577 176.600 0.145 0.000 1.047 17 K CA 1.234 57.632 56.287 0.186 0.000 0.976 17 K CB 0.323 32.884 32.500 0.102 0.000 0.765 17 K HN 0.735 nan 8.250 nan 0.000 0.474 18 T N -1.741 112.858 114.554 0.075 0.000 2.883 18 T HA 0.578 4.927 4.350 -0.001 0.000 0.296 18 T C -0.855 173.855 174.700 0.017 0.000 1.117 18 T CA -0.958 61.092 62.100 -0.082 0.000 1.006 18 T CB 1.604 70.414 68.868 -0.096 0.000 1.191 18 T HN 0.123 nan 8.240 nan 0.000 0.508 19 Y N -1.104 119.083 120.300 -0.188 0.000 2.553 19 Y HA 0.826 5.375 4.550 -0.001 0.000 0.347 19 Y C -3.184 172.676 175.900 -0.068 0.000 1.019 19 Y CA -3.285 54.764 58.100 -0.085 0.000 1.032 19 Y CB 1.077 39.506 38.460 -0.052 0.000 1.284 19 Y HN 0.503 nan 8.280 nan 0.000 0.466 20 P HA 0.202 nan 4.420 nan 0.000 0.281 20 P C -1.323 175.993 177.300 0.026 0.000 1.252 20 P CA -0.061 63.029 63.100 -0.016 0.000 0.778 20 P CB 1.832 33.553 31.700 0.034 0.000 0.895 21 Q N 1.865 121.622 119.800 -0.073 0.000 2.347 21 Q HA 0.389 4.728 4.340 -0.001 0.000 0.271 21 Q C -0.704 175.300 176.000 0.007 0.000 1.064 21 Q CA -0.684 55.111 55.803 -0.013 0.000 0.800 21 Q CB 1.799 30.471 28.738 -0.110 0.000 1.304 21 Q HN 0.343 nan 8.270 nan 0.000 0.438 22 S N 2.771 118.500 115.700 0.048 0.000 2.596 22 S HA 0.213 4.682 4.470 -0.001 0.000 0.298 22 S C 1.077 175.723 174.600 0.076 0.000 1.255 22 S CA 0.506 58.746 58.200 0.066 0.000 1.083 22 S CB 0.086 63.327 63.200 0.068 0.000 0.837 22 S HN 0.791 nan 8.310 nan 0.000 0.499 23 A N 5.577 128.469 122.820 0.119 0.000 1.917 23 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 23 A C 2.250 179.982 177.584 0.246 0.000 1.182 23 A CA 2.016 54.190 52.037 0.228 0.000 0.633 23 A CB -1.565 17.601 19.000 0.277 0.000 0.819 23 A HN 1.123 nan 8.150 nan 0.000 0.448 24 G N -0.716 108.164 108.800 0.133 0.000 2.501 24 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 24 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 24 G C 1.151 176.105 174.900 0.090 0.000 1.114 24 G CA 1.201 46.355 45.100 0.091 0.000 0.757 24 G HN 0.567 nan 8.290 nan 0.000 0.559 25 N N -0.233 118.519 118.700 0.087 0.000 2.299 25 N HA 0.128 4.868 4.740 -0.001 0.000 0.187 25 N C 0.491 176.034 175.510 0.055 0.000 1.099 25 N CA -0.228 52.861 53.050 0.065 0.000 0.867 25 N CB 0.387 38.909 38.487 0.058 0.000 0.974 25 N HN 0.137 nan 8.380 nan 0.000 0.477 26 I N 1.786 122.396 120.570 0.066 0.000 2.588 26 I HA 0.094 4.264 4.170 -0.001 0.000 0.283 26 I C 0.530 176.683 176.117 0.061 0.000 1.119 26 I CA 0.180 61.480 61.300 -0.002 0.000 1.419 26 I CB 0.311 38.203 38.000 -0.180 0.000 1.394 26 I HN -0.069 nan 8.210 nan 0.000 0.562 27 R N 3.915 124.418 120.500 0.005 0.000 2.795 27 R HA 0.311 4.651 4.340 -0.001 0.000 0.275 27 R C -0.405 175.882 176.300 -0.021 0.000 0.981 27 R CA -1.217 54.893 56.100 0.017 0.000 0.917 27 R CB 1.625 31.931 30.300 0.009 0.000 1.202 27 R HN 0.495 nan 8.270 nan 0.000 0.469 28 K N 0.393 120.788 120.400 -0.010 0.000 2.530 28 K HA -0.023 4.297 4.320 -0.001 0.000 0.280 28 K C 0.729 177.287 176.600 -0.070 0.000 1.004 28 K CA 1.818 58.081 56.287 -0.040 0.000 1.071 28 K CB 0.005 32.489 32.500 -0.027 0.000 0.876 28 K HN 0.772 nan 8.250 nan 0.000 0.487 29 G N 2.360 111.088 108.800 -0.119 0.000 2.258 29 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.233 29 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.233 29 G C 0.445 175.212 174.900 -0.222 0.000 1.006 29 G CA -0.025 44.988 45.100 -0.145 0.000 0.620 29 G HN 0.987 nan 8.290 nan 0.000 0.511 30 G N -0.660 108.021 108.800 -0.198 0.000 2.563 30 G HA2 0.563 4.523 3.960 -0.001 0.000 0.283 30 G HA3 0.563 4.523 3.960 -0.001 0.000 0.283 30 G C -0.393 174.264 174.900 -0.405 0.000 1.309 30 G CA -0.259 44.721 45.100 -0.200 0.000 1.022 30 G HN 0.461 nan 8.290 nan 0.000 0.501 31 H N -1.379 117.617 119.070 -0.123 0.000 2.621 31 H HA 0.618 5.174 4.556 -0.000 0.000 0.360 31 H C -0.840 174.351 175.328 -0.229 0.000 1.163 31 H CA -0.320 55.634 56.048 -0.157 0.000 1.194 31 H CB 2.589 32.275 29.762 -0.128 0.000 1.649 31 H HN 0.353 nan 8.280 nan 0.000 0.532 32 I N 1.161 121.665 120.570 -0.111 0.000 2.827 32 I HA 0.184 4.354 4.170 -0.001 0.000 0.298 32 I C -1.120 174.919 176.117 -0.130 0.000 1.235 32 I CA -0.898 60.277 61.300 -0.207 0.000 1.021 32 I CB 2.213 39.995 38.000 -0.364 0.000 1.259 32 I HN 0.216 nan 8.210 nan 0.000 0.427 33 V N 7.376 127.210 119.914 -0.132 0.000 2.385 33 V HA 0.399 4.518 4.120 -0.001 0.000 0.269 33 V C 0.019 176.083 176.094 -0.051 0.000 1.043 33 V CA -0.096 62.158 62.300 -0.075 0.000 0.906 33 V CB 0.819 32.601 31.823 -0.069 0.000 0.995 33 V HN 0.356 nan 8.190 nan 0.000 0.467 34 I N 5.729 126.286 120.570 -0.021 0.000 2.436 34 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 34 I C 0.179 176.306 176.117 0.017 0.000 1.010 34 I CA -0.998 60.307 61.300 0.008 0.000 1.098 34 I CB 1.801 39.815 38.000 0.025 0.000 1.266 34 I HN 0.519 nan 8.210 nan 0.000 0.434 35 K N 5.371 125.784 120.400 0.022 0.000 3.156 35 K HA -0.267 4.052 4.320 -0.001 0.000 0.266 35 K C 0.228 176.841 176.600 0.022 0.000 0.966 35 K CA 0.522 56.822 56.287 0.023 0.000 0.719 35 K CB -1.582 30.933 32.500 0.026 0.000 1.333 35 K HN 0.971 nan 8.250 nan 0.000 0.468 36 N N -0.708 118.002 118.700 0.017 0.000 2.778 36 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 36 N C -0.682 174.847 175.510 0.032 0.000 1.069 36 N CA 1.150 54.212 53.050 0.020 0.000 0.831 36 N CB -0.136 38.364 38.487 0.022 0.000 1.142 36 N HN 0.364 nan 8.380 nan 0.000 0.573 37 R N 0.602 121.121 120.500 0.031 0.000 2.460 37 R HA 0.459 4.799 4.340 -0.001 0.000 0.303 37 R C -2.350 173.965 176.300 0.025 0.000 0.968 37 R CA -1.722 54.408 56.100 0.050 0.000 0.889 37 R CB 0.950 31.280 30.300 0.051 0.000 1.123 37 R HN 0.027 nan 8.270 nan 0.000 0.455 38 P HA 0.241 nan 4.420 nan 0.000 0.282 38 P C -0.607 176.667 177.300 -0.043 0.000 1.274 38 P CA -0.291 62.791 63.100 -0.030 0.000 0.770 38 P CB 0.646 32.305 31.700 -0.068 0.000 0.867 39 C N 3.715 123.013 119.300 -0.003 0.000 2.634 39 C HA 0.481 4.940 4.460 -0.001 0.000 0.313 39 C C 0.298 175.299 174.990 0.018 0.000 1.198 39 C CA -0.667 58.349 59.018 -0.004 0.000 1.605 39 C CB 2.001 29.724 27.740 -0.028 0.000 2.196 39 C HN 0.505 nan 8.230 nan 0.000 0.486 40 K N 1.475 121.837 120.400 -0.063 0.000 2.201 40 K HA 0.529 4.849 4.320 -0.001 0.000 0.278 40 K C -0.757 175.718 176.600 -0.207 0.000 1.027 40 K CA -0.240 55.878 56.287 -0.282 0.000 0.909 40 K CB 0.958 33.315 32.500 -0.239 0.000 1.062 40 K HN 0.579 nan 8.250 nan 0.000 0.465 41 V N 5.659 125.423 119.914 -0.251 0.000 2.470 41 V HA -0.016 4.104 4.120 -0.001 0.000 0.276 41 V C 1.156 177.184 176.094 -0.109 0.000 1.040 41 V CA -0.047 62.164 62.300 -0.148 0.000 1.008 41 V CB 0.947 32.679 31.823 -0.152 0.000 0.990 41 V HN 0.754 nan 8.190 nan 0.000 0.477 42 V N 1.394 121.268 119.914 -0.066 0.000 3.635 42 V HA 0.454 4.574 4.120 -0.001 0.000 0.266 42 V C 0.445 176.514 176.094 -0.043 0.000 1.316 42 V CA 0.387 62.653 62.300 -0.056 0.000 1.060 42 V CB 0.136 31.929 31.823 -0.050 0.000 0.820 42 V HN 0.821 nan 8.190 nan 0.000 0.447 43 E N -0.034 120.145 120.200 -0.034 0.000 2.335 43 E HA 0.619 4.968 4.350 -0.001 0.000 0.280 43 E C -2.016 174.573 176.600 -0.018 0.000 0.918 43 E CA -0.506 55.867 56.400 -0.045 0.000 0.765 43 E CB 2.932 32.577 29.700 -0.091 0.000 1.218 43 E HN 0.107 nan 8.360 nan 0.000 0.425 44 V N 2.507 122.415 119.914 -0.010 0.000 2.487 44 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 44 V C -0.481 175.564 176.094 -0.082 0.000 1.028 44 V CA -0.721 61.572 62.300 -0.011 0.000 0.860 44 V CB 1.672 33.551 31.823 0.094 0.000 0.991 44 V HN 0.576 nan 8.190 nan 0.000 0.427 45 S N 3.037 118.651 115.700 -0.142 0.000 2.552 45 S HA 0.676 5.146 4.470 -0.001 0.000 0.314 45 S C -0.441 174.095 174.600 -0.106 0.000 1.099 45 S CA -0.299 57.842 58.200 -0.098 0.000 1.070 45 S CB 1.184 64.337 63.200 -0.078 0.000 0.998 45 S HN 0.801 nan 8.310 nan 0.000 0.474 46 T N 4.023 118.527 114.554 -0.083 0.000 2.809 46 T HA 0.599 4.948 4.350 -0.001 0.000 0.284 46 T C -0.971 173.689 174.700 -0.067 0.000 0.992 46 T CA -0.523 61.521 62.100 -0.093 0.000 0.957 46 T CB 1.446 70.268 68.868 -0.076 0.000 0.942 46 T HN 0.486 nan 8.240 nan 0.000 0.439 47 S N 2.628 118.283 115.700 -0.076 0.000 2.536 47 S HA 0.495 4.965 4.470 -0.001 0.000 0.287 47 S C -0.734 173.829 174.600 -0.061 0.000 1.101 47 S CA -1.153 57.014 58.200 -0.056 0.000 0.950 47 S CB 1.514 64.687 63.200 -0.045 0.000 1.056 47 S HN 0.501 nan 8.310 nan 0.000 0.481 48 K N 2.304 122.682 120.400 -0.037 0.000 2.276 48 K HA 0.460 4.779 4.320 -0.001 0.000 0.285 48 K C 0.274 176.877 176.600 0.004 0.000 1.062 48 K CA -0.388 55.887 56.287 -0.021 0.000 0.918 48 K CB 0.696 33.193 32.500 -0.005 0.000 1.055 48 K HN 0.646 nan 8.250 nan 0.000 0.477 49 T N -0.324 114.248 114.554 0.030 0.000 2.888 49 T HA 0.778 5.127 4.350 -0.001 0.000 0.284 49 T C 0.653 175.408 174.700 0.092 0.000 1.017 49 T CA -0.056 62.076 62.100 0.054 0.000 1.022 49 T CB 1.589 70.488 68.868 0.052 0.000 1.013 49 T HN 0.782 nan 8.240 nan 0.000 0.465 50 G N 2.560 111.396 108.800 0.060 0.000 2.542 50 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.235 50 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.235 50 G C 0.392 175.325 174.900 0.055 0.000 1.286 50 G CA 0.260 45.395 45.100 0.057 0.000 0.904 50 G HN 1.193 nan 8.290 nan 0.000 0.577 51 K N -1.123 119.320 120.400 0.072 0.000 2.348 51 K HA 0.261 4.580 4.320 -0.001 0.000 0.194 51 K C 1.597 178.213 176.600 0.027 0.000 1.052 51 K CA 1.066 57.383 56.287 0.049 0.000 1.004 51 K CB 0.427 32.958 32.500 0.052 0.000 0.873 51 K HN 0.478 nan 8.250 nan 0.000 0.523 52 H N 0.591 119.671 119.070 0.016 0.000 2.537 52 H HA 0.215 4.771 4.556 -0.001 0.000 0.295 52 H C 0.805 176.160 175.328 0.046 0.000 1.054 52 H CA 0.692 56.753 56.048 0.022 0.000 1.156 52 H CB 0.669 30.436 29.762 0.008 0.000 1.468 52 H HN 0.607 nan 8.280 nan 0.000 0.551 53 G N 0.371 109.234 108.800 0.104 0.000 2.728 53 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.269 53 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.269 53 G C -0.393 174.597 174.900 0.149 0.000 1.334 53 G CA -0.041 45.114 45.100 0.093 0.000 0.974 53 G HN 0.711 nan 8.290 nan 0.000 0.550 54 H N 0.388 119.479 119.070 0.035 0.000 3.286 54 H HA 0.138 4.693 4.556 -0.001 0.000 0.358 54 H C 0.351 175.672 175.328 -0.011 0.000 1.143 54 H CA 0.891 56.949 56.048 0.016 0.000 1.147 54 H CB -1.344 28.428 29.762 0.017 0.000 1.568 54 H HN 2.154 nan 8.280 nan 0.000 0.401 55 A N 5.388 128.060 122.820 -0.246 0.000 2.440 55 A HA 0.443 4.763 4.320 -0.001 0.000 0.251 55 A C 0.136 177.524 177.584 -0.328 0.000 1.089 55 A CA -0.258 51.645 52.037 -0.223 0.000 0.779 55 A CB 0.626 19.548 19.000 -0.129 0.000 1.022 55 A HN 0.401 nan 8.150 nan 0.000 0.492 56 K N 1.151 121.410 120.400 -0.235 0.000 2.221 56 K HA 0.438 4.757 4.320 -0.001 0.000 0.258 56 K C -1.255 175.213 176.600 -0.220 0.000 0.944 56 K CA -0.254 55.894 56.287 -0.231 0.000 0.823 56 K CB 1.612 34.003 32.500 -0.181 0.000 1.113 56 K HN 0.676 nan 8.250 nan 0.000 0.431 57 C N 2.192 121.314 119.300 -0.296 0.000 2.281 57 C HA 0.305 4.765 4.460 -0.001 0.000 0.325 57 C C 0.395 174.986 174.990 -0.665 0.000 1.282 57 C CA -0.910 57.820 59.018 -0.480 0.000 1.640 57 C CB -0.565 26.833 27.740 -0.571 0.000 2.288 57 C HN 0.751 nan 8.230 nan 0.000 0.507 58 H N 2.671 121.391 119.070 -0.583 0.000 2.594 58 H HA 0.477 5.032 4.556 -0.001 0.000 0.304 58 H C -1.177 173.868 175.328 -0.473 0.000 1.068 58 H CA -0.556 55.224 56.048 -0.447 0.000 1.308 58 H CB 0.341 29.973 29.762 -0.218 0.000 1.409 58 H HN 0.581 nan 8.280 nan 0.000 0.460 59 F N 4.345 124.360 119.950 0.110 0.000 2.421 59 F HA 0.280 4.807 4.527 -0.000 0.000 0.337 59 F C -0.223 175.523 175.800 -0.089 0.000 1.105 59 F CA -0.837 57.139 58.000 -0.040 0.000 1.049 59 F CB 1.514 40.509 39.000 -0.009 0.000 1.139 59 F HN 0.196 nan 8.300 nan 0.000 0.479 60 V N 2.974 122.898 119.914 0.016 0.000 2.384 60 V HA 0.843 4.962 4.120 -0.001 0.000 0.287 60 V C -0.147 175.955 176.094 0.014 0.000 1.020 60 V CA -0.685 61.606 62.300 -0.014 0.000 0.850 60 V CB 0.981 32.744 31.823 -0.101 0.000 0.987 60 V HN 0.947 nan 8.190 nan 0.000 0.436 61 A N 5.877 128.709 122.820 0.019 0.000 2.454 61 A HA 0.929 5.248 4.320 -0.001 0.000 0.302 61 A C -1.179 176.395 177.584 -0.016 0.000 1.079 61 A CA -0.606 51.422 52.037 -0.016 0.000 0.731 61 A CB 1.631 20.613 19.000 -0.031 0.000 1.299 61 A HN 0.570 nan 8.150 nan 0.000 0.413 62 I N 2.182 122.731 120.570 -0.034 0.000 2.355 62 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 62 I C -0.129 175.972 176.117 -0.026 0.000 0.999 62 I CA -0.439 60.847 61.300 -0.024 0.000 1.163 62 I CB 1.187 39.169 38.000 -0.029 0.000 1.316 62 I HN 0.730 nan 8.210 nan 0.000 0.454 63 D N 6.252 126.646 120.400 -0.010 0.000 2.586 63 D HA -0.055 4.584 4.640 -0.001 0.000 0.234 63 D C 1.460 177.729 176.300 -0.051 0.000 1.132 63 D CA 0.196 54.189 54.000 -0.011 0.000 0.860 63 D CB 1.094 41.913 40.800 0.031 0.000 1.159 63 D HN 0.585 nan 8.370 nan 0.000 0.490 64 I N 0.828 121.302 120.570 -0.161 0.000 2.676 64 I HA -0.108 4.062 4.170 -0.001 0.000 0.259 64 I C 1.055 176.990 176.117 -0.303 0.000 1.194 64 I CA 0.590 61.723 61.300 -0.279 0.000 1.473 64 I CB -0.207 37.538 38.000 -0.425 0.000 1.096 64 I HN 0.098 nan 8.210 nan 0.000 0.443 65 F N 1.003 120.964 119.950 0.019 0.000 2.505 65 F HA 0.162 4.688 4.527 -0.001 0.000 0.289 65 F C 2.311 178.115 175.800 0.007 0.000 1.101 65 F CA 0.686 58.692 58.000 0.010 0.000 1.446 65 F CB -0.430 38.572 39.000 0.004 0.000 1.123 65 F HN -0.051 nan 8.300 nan 0.000 0.564 66 T N -1.477 113.177 114.554 0.168 0.000 2.971 66 T HA 0.413 4.763 4.350 -0.001 0.000 0.252 66 T C 1.528 176.263 174.700 0.059 0.000 1.022 66 T CA 0.721 62.884 62.100 0.105 0.000 0.980 66 T CB 0.082 69.009 68.868 0.100 0.000 1.044 66 T HN 0.162 nan 8.240 nan 0.000 0.501 67 A N 1.345 124.189 122.820 0.041 0.000 3.413 67 A HA -0.218 4.101 4.320 -0.001 0.000 0.268 67 A C 0.686 178.280 177.584 0.018 0.000 1.128 67 A CA 1.428 53.478 52.037 0.020 0.000 1.062 67 A CB -1.982 17.030 19.000 0.020 0.000 1.121 67 A HN 0.473 nan 8.150 nan 0.000 0.895 68 K N 0.429 120.843 120.400 0.025 0.000 2.401 68 K HA 0.225 4.544 4.320 -0.001 0.000 0.278 68 K C 0.295 176.905 176.600 0.017 0.000 1.018 68 K CA 0.186 56.487 56.287 0.023 0.000 0.981 68 K CB 0.296 32.813 32.500 0.029 0.000 0.933 68 K HN 0.431 nan 8.250 nan 0.000 0.477 69 K N 4.787 125.197 120.400 0.016 0.000 2.297 69 K HA 0.218 4.537 4.320 -0.001 0.000 0.286 69 K C -0.944 175.672 176.600 0.026 0.000 1.053 69 K CA -0.307 55.990 56.287 0.016 0.000 0.940 69 K CB 0.461 32.970 32.500 0.015 0.000 1.019 69 K HN 0.446 nan 8.250 nan 0.000 0.475 70 L N 3.150 124.392 121.223 0.031 0.000 2.354 70 L HA 0.518 4.857 4.340 -0.001 0.000 0.264 70 L C -0.607 176.305 176.870 0.071 0.000 1.008 70 L CA -0.831 54.036 54.840 0.045 0.000 0.819 70 L CB 2.324 44.406 42.059 0.038 0.000 1.339 70 L HN 0.699 nan 8.230 nan 0.000 0.420 71 E N 0.487 120.745 120.200 0.097 0.000 2.367 71 E HA 0.559 4.909 4.350 -0.001 0.000 0.273 71 E C -1.782 174.915 176.600 0.161 0.000 0.903 71 E CA -0.792 55.704 56.400 0.161 0.000 0.764 71 E CB 3.022 32.848 29.700 0.210 0.000 1.252 71 E HN 0.373 nan 8.360 nan 0.000 0.446 72 D N 0.759 121.299 120.400 0.234 0.000 2.623 72 D HA 0.449 5.089 4.640 -0.001 0.000 0.241 72 D C -1.577 174.802 176.300 0.131 0.000 1.241 72 D CA -0.465 53.635 54.000 0.166 0.000 0.788 72 D CB 1.673 42.581 40.800 0.179 0.000 1.413 72 D HN 0.337 nan 8.370 nan 0.000 0.429 73 I N 1.455 122.022 120.570 -0.003 0.000 2.436 73 I HA 0.501 4.670 4.170 -0.001 0.000 0.289 73 I C -0.676 175.400 176.117 -0.068 0.000 1.010 73 I CA -0.900 60.334 61.300 -0.111 0.000 1.098 73 I CB 1.956 39.840 38.000 -0.194 0.000 1.266 73 I HN 0.028 nan 8.210 nan 0.000 0.434 74 V N 7.061 126.916 119.914 -0.099 0.000 2.638 74 V HA 0.378 4.497 4.120 -0.001 0.000 0.306 74 V C -2.414 173.597 176.094 -0.138 0.000 1.052 74 V CA -2.032 60.248 62.300 -0.034 0.000 0.885 74 V CB 2.094 34.020 31.823 0.171 0.000 0.999 74 V HN 0.526 nan 8.190 nan 0.000 0.424 75 P HA 0.014 nan 4.420 nan 0.000 0.264 75 P C 1.076 178.273 177.300 -0.172 0.000 1.183 75 P CA 0.393 63.281 63.100 -0.353 0.000 0.763 75 P CB 0.607 31.929 31.700 -0.630 0.000 0.807 76 S N 1.860 117.459 115.700 -0.168 0.000 2.402 76 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 76 S C 1.644 176.267 174.600 0.037 0.000 1.030 76 S CA 1.760 59.933 58.200 -0.045 0.000 1.003 76 S CB -1.243 61.919 63.200 -0.063 0.000 0.813 76 S HN 0.522 nan 8.310 nan 0.000 0.477 77 S N 0.003 115.738 115.700 0.058 0.000 2.528 77 S HA 0.173 4.643 4.470 -0.001 0.000 0.219 77 S C 0.627 175.375 174.600 0.248 0.000 0.985 77 S CA -0.631 57.657 58.200 0.146 0.000 0.914 77 S CB -0.719 62.585 63.200 0.173 0.000 0.776 77 S HN 0.731 nan 8.310 nan 0.000 0.526 78 H N 1.362 120.457 119.070 0.042 0.000 2.544 78 H HA 0.360 4.916 4.556 -0.001 0.000 0.365 78 H C -0.274 175.081 175.328 0.045 0.000 1.268 78 H CA -0.866 55.209 56.048 0.046 0.000 1.400 78 H CB 0.454 30.246 29.762 0.049 0.000 1.538 78 H HN 0.209 nan 8.280 nan 0.000 0.597 79 N N 0.174 118.954 118.700 0.133 0.000 2.487 79 N HA 0.176 4.915 4.740 -0.001 0.000 0.292 79 N C -0.856 174.689 175.510 0.059 0.000 1.108 79 N CA -0.260 52.832 53.050 0.069 0.000 0.956 79 N CB 1.239 39.740 38.487 0.024 0.000 1.176 79 N HN 0.380 nan 8.380 nan 0.000 0.484 80 C N 0.118 119.420 119.300 0.003 0.000 2.399 80 C HA 0.408 4.868 4.460 -0.001 0.000 0.348 80 C C -0.101 174.812 174.990 -0.129 0.000 1.183 80 C CA -0.879 58.105 59.018 -0.057 0.000 2.023 80 C CB 1.235 28.896 27.740 -0.131 0.000 2.361 80 C HN 0.582 nan 8.230 nan 0.000 0.521 81 D N 1.269 121.583 120.400 -0.142 0.000 2.264 81 D HA 0.387 5.026 4.640 -0.001 0.000 0.250 81 D C -0.584 175.532 176.300 -0.307 0.000 1.113 81 D CA 0.131 54.008 54.000 -0.206 0.000 0.871 81 D CB 1.463 42.185 40.800 -0.130 0.000 1.167 81 D HN 0.182 nan 8.370 nan 0.000 0.447 82 V N 4.898 124.499 119.914 -0.521 0.000 2.398 82 V HA 0.311 4.431 4.120 -0.001 0.000 0.286 82 V C -2.145 173.655 176.094 -0.491 0.000 1.026 82 V CA -1.596 60.361 62.300 -0.572 0.000 0.868 82 V CB 1.844 33.110 31.823 -0.928 0.000 0.982 82 V HN 0.408 nan 8.190 nan 0.000 0.443 83 P HA 0.270 nan 4.420 nan 0.000 0.285 83 P C -0.730 176.457 177.300 -0.188 0.000 1.259 83 P CA -0.402 62.577 63.100 -0.203 0.000 0.794 83 P CB 0.585 32.215 31.700 -0.116 0.000 0.940 84 H N 1.170 120.261 119.070 0.035 0.000 2.886 84 H HA 0.203 4.759 4.556 -0.000 0.000 0.329 84 H C -0.021 175.269 175.328 -0.063 0.000 1.044 84 H CA 0.160 56.226 56.048 0.031 0.000 1.456 84 H CB 0.412 30.212 29.762 0.064 0.000 1.464 84 H HN 0.139 nan 8.280 nan 0.000 0.573 85 V N 4.715 124.620 119.914 -0.015 0.000 2.483 85 V HA 0.191 4.311 4.120 -0.001 0.000 0.297 85 V C -0.092 175.974 176.094 -0.048 0.000 1.027 85 V CA -0.880 61.342 62.300 -0.131 0.000 0.855 85 V CB 1.688 33.230 31.823 -0.468 0.000 0.995 85 V HN 0.744 nan 8.190 nan 0.000 0.424 86 N N 2.880 121.579 118.700 -0.001 0.000 2.361 86 N HA 0.693 5.432 4.740 -0.001 0.000 0.302 86 N C -0.708 174.820 175.510 0.031 0.000 1.074 86 N CA -0.844 52.216 53.050 0.017 0.000 0.850 86 N CB 2.086 40.592 38.487 0.032 0.000 1.228 86 N HN 0.570 nan 8.380 nan 0.000 0.491 87 R N 1.700 122.214 120.500 0.023 0.000 2.439 87 R HA 0.641 4.981 4.340 -0.001 0.000 0.310 87 R C -1.729 174.577 176.300 0.011 0.000 0.955 87 R CA -0.614 55.506 56.100 0.034 0.000 0.853 87 R CB 1.072 31.387 30.300 0.025 0.000 1.171 87 R HN 0.292 nan 8.270 nan 0.000 0.449 88 V N 3.484 123.410 119.914 0.020 0.000 2.686 88 V HA 0.266 4.385 4.120 -0.001 0.000 0.306 88 V C -0.968 175.057 176.094 -0.115 0.000 1.065 88 V CA -0.989 61.255 62.300 -0.094 0.000 0.894 88 V CB 2.221 33.952 31.823 -0.154 0.000 1.004 88 V HN 0.723 nan 8.190 nan 0.000 0.424 89 D N 2.974 123.257 120.400 -0.195 0.000 2.210 89 D HA 0.565 5.204 4.640 -0.001 0.000 0.249 89 D C -1.092 175.047 176.300 -0.269 0.000 1.078 89 D CA 0.287 54.221 54.000 -0.110 0.000 0.875 89 D CB 1.280 42.046 40.800 -0.056 0.000 1.175 89 D HN 0.411 nan 8.370 nan 0.000 0.440 90 Y N 0.349 120.658 120.300 0.016 0.000 2.425 90 Y HA 0.263 4.812 4.550 -0.002 0.000 0.344 90 Y C 0.508 176.419 175.900 0.019 0.000 0.969 90 Y CA -1.000 57.110 58.100 0.016 0.000 1.052 90 Y CB 1.360 39.828 38.460 0.013 0.000 1.215 90 Y HN 0.075 nan 8.280 nan 0.000 0.451 91 Q N 2.368 122.268 119.800 0.167 0.000 2.311 91 Q HA 0.215 4.554 4.340 -0.001 0.000 0.272 91 Q C -0.834 175.238 176.000 0.120 0.000 1.012 91 Q CA -0.485 55.390 55.803 0.120 0.000 0.891 91 Q CB 0.970 29.762 28.738 0.091 0.000 1.201 91 Q HN 0.501 nan 8.270 nan 0.000 0.391 92 L N 3.694 124.976 121.223 0.098 0.000 2.319 92 L HA 0.135 4.475 4.340 -0.001 0.000 0.280 92 L C 0.036 176.958 176.870 0.086 0.000 1.099 92 L CA 0.843 55.718 54.840 0.060 0.000 0.828 92 L CB 0.441 42.525 42.059 0.042 0.000 1.150 92 L HN 0.760 nan 8.230 nan 0.000 0.442 93 I N 2.015 122.610 120.570 0.041 0.000 3.039 93 I HA 0.247 4.416 4.170 -0.001 0.000 0.270 93 I C -0.162 176.004 176.117 0.082 0.000 1.150 93 I CA 0.271 61.623 61.300 0.087 0.000 1.448 93 I CB 0.300 38.331 38.000 0.052 0.000 1.197 93 I HN 0.624 nan 8.210 nan 0.000 0.450 94 D N -0.409 119.902 120.400 -0.149 0.000 2.654 94 D HA 0.496 5.136 4.640 -0.001 0.000 0.231 94 D C -1.367 174.630 176.300 -0.506 0.000 1.239 94 D CA -0.340 53.469 54.000 -0.318 0.000 0.790 94 D CB 2.285 43.050 40.800 -0.059 0.000 1.480 94 D HN -0.098 nan 8.370 nan 0.000 0.442 95 I N 1.958 122.148 120.570 -0.634 0.000 2.439 95 I HA 0.298 4.467 4.170 -0.001 0.000 0.285 95 I C 0.402 176.439 176.117 -0.133 0.000 1.021 95 I CA -0.729 60.357 61.300 -0.356 0.000 1.091 95 I CB 1.930 39.687 38.000 -0.404 0.000 1.242 95 I HN 0.341 nan 8.210 nan 0.000 0.439 96 T N 0.404 114.937 114.554 -0.036 0.000 2.874 96 T HA 0.287 4.636 4.350 -0.001 0.000 0.281 96 T C 0.862 175.586 174.700 0.040 0.000 0.994 96 T CA -0.577 61.537 62.100 0.023 0.000 1.015 96 T CB 1.531 70.431 68.868 0.054 0.000 1.028 96 T HN 0.610 nan 8.240 nan 0.000 0.523 97 E N 0.551 120.778 120.200 0.045 0.000 2.265 97 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 97 E C 1.040 177.672 176.600 0.052 0.000 0.996 97 E CA 1.290 57.715 56.400 0.043 0.000 0.832 97 E CB -0.091 29.631 29.700 0.038 0.000 0.756 97 E HN 0.843 nan 8.360 nan 0.000 0.491 98 D N -0.815 119.638 120.400 0.089 0.000 2.328 98 D HA 0.050 4.690 4.640 -0.001 0.000 0.226 98 D C 1.128 177.499 176.300 0.117 0.000 1.066 98 D CA 0.585 54.661 54.000 0.126 0.000 0.861 98 D CB 0.210 41.121 40.800 0.184 0.000 0.912 98 D HN 0.161 nan 8.370 nan 0.000 0.521 99 G N -0.692 108.146 108.800 0.063 0.000 2.132 99 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 99 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 99 G C -0.135 174.686 174.900 -0.131 0.000 0.989 99 G CA -0.238 44.834 45.100 -0.048 0.000 0.676 99 G HN 0.321 nan 8.290 nan 0.000 0.522 100 F N -0.006 119.902 119.950 -0.069 0.000 2.371 100 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 100 F C 1.020 176.754 175.800 -0.110 0.000 1.107 100 F CA -0.046 57.905 58.000 -0.082 0.000 1.137 100 F CB 1.623 40.581 39.000 -0.071 0.000 1.214 100 F HN 0.308 nan 8.300 nan 0.000 0.536 101 V N -0.263 119.687 119.914 0.059 0.000 2.715 101 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 101 V C -0.536 175.540 176.094 -0.031 0.000 1.054 101 V CA -0.695 61.577 62.300 -0.047 0.000 0.928 101 V CB 1.545 33.306 31.823 -0.104 0.000 1.007 101 V HN 0.678 nan 8.190 nan 0.000 0.437 102 S N 3.983 119.638 115.700 -0.074 0.000 2.449 102 S HA 0.795 5.265 4.470 -0.001 0.000 0.310 102 S C -0.846 173.717 174.600 -0.062 0.000 1.096 102 S CA -0.661 57.504 58.200 -0.058 0.000 1.095 102 S CB 0.470 63.645 63.200 -0.040 0.000 1.007 102 S HN 0.764 nan 8.310 nan 0.000 0.474 103 L N 4.124 125.304 121.223 -0.072 0.000 2.362 103 L HA 0.611 4.950 4.340 -0.001 0.000 0.271 103 L C -0.718 176.176 176.870 0.040 0.000 1.002 103 L CA -1.139 53.671 54.840 -0.049 0.000 0.818 103 L CB 1.801 43.709 42.059 -0.252 0.000 1.298 103 L HN 0.526 nan 8.230 nan 0.000 0.420 104 L N 1.848 123.147 121.223 0.127 0.000 2.281 104 L HA 0.371 4.710 4.340 -0.001 0.000 0.285 104 L C 0.317 177.329 176.870 0.236 0.000 1.074 104 L CA 0.655 55.577 54.840 0.137 0.000 0.817 104 L CB 1.348 43.469 42.059 0.103 0.000 1.168 104 L HN 0.526 nan 8.230 nan 0.000 0.434 105 T N 2.357 117.025 114.554 0.189 0.000 2.882 105 T HA 0.127 4.477 4.350 -0.001 0.000 0.287 105 T C 0.783 175.536 174.700 0.089 0.000 1.014 105 T CA 0.207 62.427 62.100 0.200 0.000 1.049 105 T CB 0.878 69.835 68.868 0.147 0.000 1.001 105 T HN 0.802 nan 8.240 nan 0.000 0.525 106 D N 0.194 120.617 120.400 0.038 0.000 2.348 106 D HA -0.065 4.575 4.640 -0.001 0.000 0.216 106 D C 1.597 177.903 176.300 0.011 0.000 0.970 106 D CA 0.560 54.560 54.000 -0.000 0.000 0.889 106 D CB -0.223 40.553 40.800 -0.040 0.000 0.912 106 D HN 0.388 nan 8.370 nan 0.000 0.524 107 S N -1.791 113.923 115.700 0.024 0.000 2.577 107 S HA 0.439 4.908 4.470 -0.001 0.000 0.219 107 S C 1.705 176.319 174.600 0.024 0.000 0.962 107 S CA -0.068 58.144 58.200 0.020 0.000 0.921 107 S CB -0.118 63.094 63.200 0.019 0.000 0.789 107 S HN 0.529 nan 8.310 nan 0.000 0.497 108 G N 0.212 109.032 108.800 0.033 0.000 2.143 108 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.249 108 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.249 108 G C 0.458 175.379 174.900 0.034 0.000 0.981 108 G CA -0.113 45.007 45.100 0.033 0.000 0.665 108 G HN 1.027 nan 8.290 nan 0.000 0.528 109 G N -0.986 107.838 108.800 0.040 0.000 2.543 109 G HA2 0.838 4.797 3.960 -0.001 0.000 0.267 109 G HA3 0.838 4.797 3.960 -0.001 0.000 0.267 109 G C 0.227 175.153 174.900 0.043 0.000 1.406 109 G CA 0.676 45.797 45.100 0.035 0.000 1.048 109 G HN 1.488 nan 8.290 nan 0.000 0.548 110 T N -2.599 111.972 114.554 0.029 0.000 2.900 110 T HA 0.622 4.972 4.350 -0.001 0.000 0.295 110 T C -0.853 173.846 174.700 -0.002 0.000 1.044 110 T CA -0.849 61.261 62.100 0.017 0.000 0.995 110 T CB 2.200 71.069 68.868 0.002 0.000 1.072 110 T HN 0.555 nan 8.240 nan 0.000 0.473 111 K N 1.653 122.029 120.400 -0.039 0.000 2.339 111 K HA 0.396 4.716 4.320 -0.001 0.000 0.264 111 K C -0.885 175.655 176.600 -0.100 0.000 0.986 111 K CA -0.619 55.613 56.287 -0.092 0.000 0.866 111 K CB 0.749 33.124 32.500 -0.208 0.000 1.103 111 K HN 0.614 nan 8.250 nan 0.000 0.441 112 D N 3.018 123.385 120.400 -0.056 0.000 2.540 112 D HA -0.037 4.602 4.640 -0.001 0.000 0.229 112 D C 0.020 176.348 176.300 0.046 0.000 1.250 112 D CA 0.102 54.089 54.000 -0.023 0.000 0.817 112 D CB 0.828 41.596 40.800 -0.054 0.000 1.060 112 D HN 0.701 nan 8.370 nan 0.000 0.508 113 D N -0.032 120.393 120.400 0.041 0.000 2.349 113 D HA -0.029 4.610 4.640 -0.001 0.000 0.215 113 D C 0.726 177.131 176.300 0.175 0.000 1.016 113 D CA 0.026 54.099 54.000 0.121 0.000 0.870 113 D CB 0.343 41.169 40.800 0.043 0.000 0.917 113 D HN 0.170 nan 8.370 nan 0.000 0.524 114 L N 0.545 121.813 121.223 0.075 0.000 2.307 114 L HA 0.354 4.694 4.340 -0.001 0.000 0.282 114 L C 0.715 177.509 176.870 -0.127 0.000 1.051 114 L CA -0.709 54.105 54.840 -0.043 0.000 0.804 114 L CB 1.527 43.526 42.059 -0.100 0.000 1.197 114 L HN -0.257 nan 8.230 nan 0.000 0.431 115 K N 1.670 121.873 120.400 -0.328 0.000 2.090 115 K HA 0.393 4.713 4.320 -0.001 0.000 0.249 115 K C -0.641 175.809 176.600 -0.250 0.000 0.995 115 K CA -1.148 54.857 56.287 -0.470 0.000 0.914 115 K CB 1.135 33.248 32.500 -0.646 0.000 1.057 115 K HN 0.189 nan 8.250 nan 0.000 0.462 116 L N 3.437 124.531 121.223 -0.215 0.000 2.559 116 L HA 0.007 4.346 4.340 -0.001 0.000 0.282 116 L C -1.862 174.937 176.870 -0.118 0.000 1.232 116 L CA -1.149 53.609 54.840 -0.137 0.000 0.885 116 L CB -0.802 41.188 42.059 -0.115 0.000 1.131 116 L HN 0.517 nan 8.230 nan 0.000 0.498 117 P HA 0.044 nan 4.420 nan 0.000 0.268 117 P C 0.672 177.939 177.300 -0.055 0.000 1.208 117 P CA -0.114 62.950 63.100 -0.060 0.000 0.777 117 P CB 0.307 31.989 31.700 -0.029 0.000 0.875 118 T N -0.519 114.006 114.554 -0.049 0.000 2.803 118 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 118 T C 0.564 175.251 174.700 -0.022 0.000 1.052 118 T CA 1.444 63.521 62.100 -0.038 0.000 1.136 118 T CB -0.781 68.068 68.868 -0.032 0.000 0.864 118 T HN 0.575 nan 8.240 nan 0.000 0.467 119 D N 1.080 121.473 120.400 -0.012 0.000 2.358 119 D HA 0.042 4.681 4.640 -0.001 0.000 0.258 119 D C 0.739 177.036 176.300 -0.006 0.000 1.223 119 D CA -0.178 53.820 54.000 -0.003 0.000 0.886 119 D CB 0.586 41.390 40.800 0.007 0.000 1.120 119 D HN -0.021 nan 8.370 nan 0.000 0.482 120 D N 2.984 123.381 120.400 -0.004 0.000 2.144 120 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 120 D C 2.079 178.380 176.300 0.001 0.000 0.984 120 D CA 1.055 55.053 54.000 -0.004 0.000 0.834 120 D CB -0.275 40.524 40.800 -0.002 0.000 0.955 120 D HN 0.644 nan 8.370 nan 0.000 0.465 121 G N 0.659 109.462 108.800 0.005 0.000 2.418 121 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 121 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 121 G C 1.595 176.501 174.900 0.010 0.000 1.158 121 G CA 0.274 45.379 45.100 0.009 0.000 0.771 121 G HN 0.152 nan 8.290 nan 0.000 0.545 122 L N 0.777 122.005 121.223 0.009 0.000 2.056 122 L HA 0.032 4.372 4.340 -0.001 0.000 0.207 122 L C 3.125 179.998 176.870 0.005 0.000 1.078 122 L CA 1.816 56.662 54.840 0.010 0.000 0.749 122 L CB -1.132 40.933 42.059 0.010 0.000 0.901 122 L HN 0.148 nan 8.230 nan 0.000 0.433 123 T N -0.569 113.982 114.554 -0.004 0.000 2.746 123 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 123 T C 1.897 176.598 174.700 0.002 0.000 1.039 123 T CA 1.335 63.428 62.100 -0.011 0.000 1.142 123 T CB -0.242 68.613 68.868 -0.022 0.000 0.866 123 T HN 0.421 nan 8.240 nan 0.000 0.444 124 A N 1.095 123.920 122.820 0.008 0.000 1.930 124 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 124 A C 2.251 179.852 177.584 0.027 0.000 1.175 124 A CA 1.407 53.454 52.037 0.018 0.000 0.627 124 A CB -0.586 18.423 19.000 0.015 0.000 0.815 124 A HN 0.537 nan 8.150 nan 0.000 0.443 125 Q N -0.878 118.937 119.800 0.025 0.000 2.061 125 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 125 Q C 2.217 178.245 176.000 0.046 0.000 0.984 125 Q CA 1.935 57.758 55.803 0.033 0.000 0.846 125 Q CB -0.312 28.444 28.738 0.028 0.000 0.902 125 Q HN 0.733 nan 8.270 nan 0.000 0.421 126 M N -0.230 119.392 119.600 0.037 0.000 2.077 126 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 126 M C 2.205 178.553 176.300 0.080 0.000 1.070 126 M CA 1.552 56.877 55.300 0.043 0.000 1.125 126 M CB -0.246 32.353 32.600 -0.001 0.000 1.339 126 M HN 0.093 nan 8.290 nan 0.000 0.409 127 R N 0.167 120.705 120.500 0.063 0.000 2.073 127 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 127 R C 2.227 178.609 176.300 0.136 0.000 1.134 127 R CA 1.367 57.529 56.100 0.102 0.000 0.952 127 R CB -0.798 29.537 30.300 0.059 0.000 0.850 127 R HN 0.249 nan 8.270 nan 0.000 0.433 128 L N 0.522 121.798 121.223 0.088 0.000 2.046 128 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 128 L C 2.184 179.101 176.870 0.079 0.000 1.077 128 L CA 2.134 57.016 54.840 0.071 0.000 0.747 128 L CB -0.954 41.132 42.059 0.045 0.000 0.896 128 L HN 0.200 nan 8.230 nan 0.000 0.432 129 G N -1.336 107.520 108.800 0.094 0.000 2.418 129 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.217 129 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.217 129 G C 1.539 176.517 174.900 0.130 0.000 1.158 129 G CA 0.856 46.012 45.100 0.093 0.000 0.771 129 G HN 0.433 nan 8.290 nan 0.000 0.545 130 F N 2.071 122.028 119.950 0.012 0.000 2.075 130 F HA -0.042 4.484 4.527 -0.001 0.000 0.297 130 F C 2.285 178.091 175.800 0.011 0.000 1.113 130 F CA 1.789 59.796 58.000 0.013 0.000 1.218 130 F CB -0.237 38.771 39.000 0.013 0.000 0.984 130 F HN 0.081 nan 8.300 nan 0.000 0.472 131 D N 0.207 120.634 120.400 0.044 0.000 2.190 131 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 131 D C 1.908 178.155 176.300 -0.088 0.000 0.992 131 D CA 1.470 55.439 54.000 -0.052 0.000 0.854 131 D CB -0.366 40.454 40.800 0.033 0.000 0.936 131 D HN 0.521 nan 8.370 nan 0.000 0.462 132 E N -0.649 119.522 120.200 -0.049 0.000 2.489 132 E HA 0.173 4.523 4.350 -0.001 0.000 0.193 132 E C 1.005 177.566 176.600 -0.065 0.000 1.057 132 E CA 0.301 56.675 56.400 -0.043 0.000 0.866 132 E CB 0.417 30.111 29.700 -0.010 0.000 0.916 132 E HN 0.254 nan 8.360 nan 0.000 0.500 133 G N 2.323 111.053 108.800 -0.116 0.000 2.160 133 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 133 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 133 G C 0.030 174.899 174.900 -0.051 0.000 1.022 133 G CA 0.205 45.233 45.100 -0.119 0.000 0.741 133 G HN 0.034 nan 8.290 nan 0.000 0.508 134 K N 1.060 121.450 120.400 -0.015 0.000 2.185 134 K HA 0.448 4.767 4.320 -0.001 0.000 0.271 134 K C 0.099 176.725 176.600 0.043 0.000 1.013 134 K CA -0.430 55.867 56.287 0.018 0.000 0.943 134 K CB 0.568 33.087 32.500 0.032 0.000 0.998 134 K HN 0.161 nan 8.250 nan 0.000 0.468 135 D N 2.935 123.360 120.400 0.042 0.000 2.365 135 D HA 0.124 4.763 4.640 -0.001 0.000 0.237 135 D C -0.029 176.312 176.300 0.068 0.000 1.190 135 D CA -0.061 53.974 54.000 0.059 0.000 0.867 135 D CB 0.450 41.276 40.800 0.043 0.000 1.050 135 D HN 0.161 nan 8.370 nan 0.000 0.491 136 I N 2.196 122.822 120.570 0.094 0.000 2.392 136 I HA 0.282 4.452 4.170 -0.001 0.000 0.295 136 I C 0.288 176.454 176.117 0.082 0.000 0.985 136 I CA -0.819 60.533 61.300 0.088 0.000 1.221 136 I CB 1.801 39.866 38.000 0.109 0.000 1.366 136 I HN -0.038 nan 8.210 nan 0.000 0.467 137 V N 6.308 126.263 119.914 0.069 0.000 2.448 137 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 137 V C -0.114 176.026 176.094 0.076 0.000 1.025 137 V CA -0.794 61.550 62.300 0.074 0.000 0.859 137 V CB 2.295 34.151 31.823 0.055 0.000 0.988 137 V HN 0.550 nan 8.190 nan 0.000 0.431 138 V N 2.247 122.223 119.914 0.103 0.000 2.513 138 V HA 0.751 4.870 4.120 -0.001 0.000 0.299 138 V C -0.007 176.172 176.094 0.142 0.000 1.035 138 V CA -0.291 62.069 62.300 0.100 0.000 0.889 138 V CB 1.921 33.789 31.823 0.074 0.000 0.988 138 V HN 0.737 nan 8.190 nan 0.000 0.440 139 S N 3.797 119.562 115.700 0.108 0.000 2.475 139 S HA 0.656 5.126 4.470 -0.001 0.000 0.281 139 S C -0.249 174.434 174.600 0.139 0.000 1.198 139 S CA -0.507 57.762 58.200 0.114 0.000 1.063 139 S CB 1.304 64.547 63.200 0.071 0.000 0.972 139 S HN 0.803 nan 8.310 nan 0.000 0.486 140 V N 4.823 124.855 119.914 0.196 0.000 2.384 140 V HA 0.403 4.523 4.120 -0.001 0.000 0.287 140 V C -0.104 176.091 176.094 0.168 0.000 1.020 140 V CA -0.607 61.808 62.300 0.192 0.000 0.850 140 V CB 1.322 33.300 31.823 0.259 0.000 0.987 140 V HN 0.928 nan 8.190 nan 0.000 0.436 141 M N 5.543 125.245 119.600 0.169 0.000 2.209 141 M HA 0.643 5.123 4.480 -0.001 0.000 0.355 141 M C -0.166 176.304 176.300 0.284 0.000 1.171 141 M CA 0.150 55.560 55.300 0.183 0.000 1.069 141 M CB 1.345 34.044 32.600 0.165 0.000 1.622 141 M HN 0.769 nan 8.290 nan 0.000 0.459 142 S N 3.076 118.912 115.700 0.227 0.000 2.547 142 S HA 0.821 5.291 4.470 -0.001 0.000 0.281 142 S C -0.966 173.770 174.600 0.228 0.000 1.118 142 S CA -0.753 57.605 58.200 0.263 0.000 0.947 142 S CB 1.899 65.192 63.200 0.154 0.000 1.053 142 S HN 0.801 nan 8.310 nan 0.000 0.482 143 S N 2.739 118.643 115.700 0.339 0.000 2.535 143 S HA 0.541 5.010 4.470 -0.001 0.000 0.272 143 S C -0.333 174.400 174.600 0.222 0.000 1.149 143 S CA -0.634 57.685 58.200 0.199 0.000 0.888 143 S CB 0.617 63.852 63.200 0.057 0.000 1.110 143 S HN 1.148 nan 8.310 nan 0.000 0.463 144 M N 2.775 122.455 119.600 0.134 0.000 2.302 144 M HA -0.210 4.269 4.480 -0.001 0.000 0.200 144 M C 0.953 177.302 176.300 0.083 0.000 0.366 144 M CA 1.185 56.547 55.300 0.104 0.000 0.440 144 M CB -2.089 30.572 32.600 0.101 0.000 1.475 144 M HN 1.497 nan 8.290 nan 0.000 0.905 145 G N 0.037 108.878 108.800 0.070 0.000 2.148 145 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 145 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 145 G C -0.265 174.626 174.900 -0.014 0.000 0.981 145 G CA 0.700 45.818 45.100 0.029 0.000 0.670 145 G HN 0.688 nan 8.290 nan 0.000 0.528 146 E N 0.071 120.257 120.200 -0.023 0.000 2.238 146 E HA 0.629 4.979 4.350 -0.001 0.000 0.267 146 E C -0.577 175.901 176.600 -0.204 0.000 0.887 146 E CA -0.764 55.504 56.400 -0.220 0.000 0.769 146 E CB 1.296 30.709 29.700 -0.478 0.000 1.187 146 E HN 0.360 nan 8.360 nan 0.000 0.416 147 E N 2.478 122.520 120.200 -0.264 0.000 2.293 147 E HA 0.261 4.610 4.350 -0.001 0.000 0.270 147 E C -1.300 175.200 176.600 -0.167 0.000 0.879 147 E CA -0.759 55.576 56.400 -0.109 0.000 0.756 147 E CB 2.491 32.168 29.700 -0.038 0.000 1.208 147 E HN 0.344 nan 8.360 nan 0.000 0.428 148 Q N 3.028 122.834 119.800 0.009 0.000 2.271 148 Q HA 0.335 4.674 4.340 -0.001 0.000 0.268 148 Q C -1.341 174.710 176.000 0.084 0.000 1.021 148 Q CA -0.616 55.206 55.803 0.033 0.000 0.802 148 Q CB 1.544 30.376 28.738 0.157 0.000 1.282 148 Q HN 0.602 nan 8.270 nan 0.000 0.431 149 I N 3.788 124.377 120.570 0.033 0.000 2.587 149 I HA -0.026 4.143 4.170 -0.001 0.000 0.284 149 I C 1.141 177.294 176.117 0.060 0.000 1.134 149 I CA -0.024 61.301 61.300 0.042 0.000 1.410 149 I CB 0.395 38.398 38.000 0.004 0.000 1.392 149 I HN 0.841 nan 8.210 nan 0.000 0.545 150 C N 3.619 122.963 119.300 0.074 0.000 3.580 150 C HA 0.798 5.257 4.460 -0.001 0.000 0.337 150 C C 0.566 175.588 174.990 0.052 0.000 1.412 150 C CA -0.052 59.008 59.018 0.070 0.000 1.797 150 C CB -0.831 26.960 27.740 0.086 0.000 2.470 150 C HN 0.778 nan 8.230 nan 0.000 0.691 151 A N 0.246 123.096 122.820 0.051 0.000 2.606 151 A HA 0.773 5.092 4.320 -0.001 0.000 0.293 151 A C -1.600 176.010 177.584 0.044 0.000 1.082 151 A CA -0.261 51.801 52.037 0.042 0.000 0.685 151 A CB 1.220 20.244 19.000 0.040 0.000 1.284 151 A HN 0.610 nan 8.150 nan 0.000 0.408 152 V N 1.952 121.889 119.914 0.038 0.000 2.612 152 V HA 0.590 4.710 4.120 -0.001 0.000 0.301 152 V C -0.395 175.721 176.094 0.037 0.000 1.059 152 V CA -0.463 61.860 62.300 0.039 0.000 0.886 152 V CB 1.639 33.482 31.823 0.034 0.000 1.007 152 V HN 1.146 nan 8.190 nan 0.000 0.426 153 K N 2.690 123.114 120.400 0.041 0.000 2.443 153 K HA 0.798 5.117 4.320 -0.001 0.000 0.251 153 K C -0.939 175.685 176.600 0.040 0.000 0.972 153 K CA -0.876 55.433 56.287 0.036 0.000 0.833 153 K CB 3.152 35.670 32.500 0.031 0.000 1.317 153 K HN 0.575 nan 8.250 nan 0.000 0.441 154 E N 2.031 122.252 120.200 0.035 0.000 2.175 154 E HA 0.190 4.539 4.350 -0.001 0.000 0.278 154 E C -0.807 175.811 176.600 0.030 0.000 0.969 154 E CA -1.022 55.400 56.400 0.036 0.000 0.796 154 E CB 1.578 31.297 29.700 0.031 0.000 1.104 154 E HN 0.454 nan 8.360 nan 0.000 0.395 155 V N 3.794 123.727 119.914 0.032 0.000 2.475 155 V HA 0.269 4.388 4.120 -0.001 0.000 0.292 155 V C 0.783 176.889 176.094 0.019 0.000 1.003 155 V CA 1.299 63.614 62.300 0.025 0.000 1.120 155 V CB 0.524 32.363 31.823 0.027 0.000 0.937 155 V HN 0.825 nan 8.190 nan 0.000 0.476 156 G N 2.939 111.749 108.800 0.016 0.000 4.193 156 G HA2 0.626 4.585 3.960 -0.001 0.000 0.265 156 G HA3 0.626 4.585 3.960 -0.001 0.000 0.265 156 G C -0.076 174.831 174.900 0.012 0.000 3.257 156 G CA 0.542 45.651 45.100 0.015 0.000 0.596 156 G HN 1.458 nan 8.290 nan 0.000 0.281 157 G N 0.000 108.807 108.800 0.012 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G CA 0.000 45.108 45.100 0.014 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925