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 3c4j_1_B DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.913 176.870 0.071 0.000 1.165 -1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 -1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 0 Q N -1.557 118.276 119.800 0.055 0.000 2.442 0 Q HA 0.111 4.441 4.340 -0.017 0.000 0.228 0 Q C 1.846 177.875 176.000 0.049 0.000 0.902 0 Q CA 0.130 55.963 55.803 0.050 0.000 0.933 0 Q CB 0.281 29.040 28.738 0.034 0.000 1.071 0 Q HN 0.220 nan 8.270 nan 0.000 0.562 1 M N 1.353 120.978 119.600 0.042 0.000 2.160 1 M HA 0.248 4.718 4.480 -0.017 0.000 0.264 1 M C 0.039 176.358 176.300 0.031 0.000 1.073 1 M CA 1.304 56.623 55.300 0.032 0.000 1.142 1 M CB 0.463 33.078 32.600 0.025 0.000 1.358 1 M HN 0.177 nan 8.290 nan 0.000 0.422 2 I N 0.030 120.621 120.570 0.035 0.000 2.498 2 I HA 0.306 4.465 4.170 -0.017 0.000 0.290 2 I C -1.322 174.823 176.117 0.047 0.000 1.032 2 I CA -0.800 60.515 61.300 0.025 0.000 1.073 2 I CB 1.886 39.884 38.000 -0.004 0.000 1.251 2 I HN -0.074 nan 8.210 nan 0.000 0.426 3 D N 4.926 125.363 120.400 0.062 0.000 2.696 3 D HA 0.556 5.185 4.640 -0.017 0.000 0.251 3 D C -1.277 175.037 176.300 0.024 0.000 1.188 3 D CA -0.038 54.021 54.000 0.098 0.000 0.876 3 D CB 2.381 43.344 40.800 0.270 0.000 1.334 3 D HN 0.066 nan 8.370 nan 0.000 0.540 4 V N 4.771 124.541 119.914 -0.241 0.000 2.483 4 V HA 0.381 4.491 4.120 -0.017 0.000 0.297 4 V C -0.692 175.169 176.094 -0.389 0.000 1.027 4 V CA -0.709 61.463 62.300 -0.214 0.000 0.855 4 V CB 1.726 33.460 31.823 -0.149 0.000 0.995 4 V HN 0.580 nan 8.190 nan 0.000 0.424 5 H N 4.675 123.701 119.070 -0.073 0.000 2.646 5 H HA 0.364 4.909 4.556 -0.018 0.000 0.328 5 H C -0.119 175.183 175.328 -0.043 0.000 0.998 5 H CA -0.448 55.592 56.048 -0.013 0.000 1.225 5 H CB 1.661 31.451 29.762 0.047 0.000 1.457 5 H HN 0.724 nan 8.280 nan 0.000 0.505 6 Q N 1.387 121.211 119.800 0.041 0.000 2.434 6 Q HA -0.225 4.105 4.340 -0.017 0.000 0.299 6 Q C -0.398 175.588 176.000 -0.023 0.000 1.286 6 Q CA 0.030 55.843 55.803 0.017 0.000 0.872 6 Q CB -0.653 28.118 28.738 0.055 0.000 1.193 6 Q HN 0.364 nan 8.270 nan 0.000 0.466 7 L N 1.135 122.302 121.223 -0.092 0.000 2.462 7 L HA 0.117 4.446 4.340 -0.017 0.000 0.272 7 L C -0.085 176.727 176.870 -0.097 0.000 1.166 7 L CA 1.250 56.004 54.840 -0.145 0.000 0.880 7 L CB 0.465 42.394 42.059 -0.216 0.000 1.142 7 L HN 0.009 nan 8.230 nan 0.000 0.473 8 K N 4.251 124.627 120.400 -0.040 0.000 2.426 8 K HA 0.636 4.946 4.320 -0.017 0.000 0.251 8 K C -1.293 175.302 176.600 -0.007 0.000 0.941 8 K CA -1.192 55.071 56.287 -0.039 0.000 0.808 8 K CB 2.497 34.982 32.500 -0.025 0.000 1.265 8 K HN 0.326 nan 8.250 nan 0.000 0.432 9 K N 0.578 120.939 120.400 -0.066 0.000 2.525 9 K HA 0.396 4.706 4.320 -0.017 0.000 0.254 9 K C -1.710 174.775 176.600 -0.192 0.000 0.934 9 K CA -0.363 55.849 56.287 -0.126 0.000 0.802 9 K CB 1.978 34.397 32.500 -0.136 0.000 1.295 9 K HN 0.566 nan 8.250 nan 0.000 0.433 10 S N 2.911 118.449 115.700 -0.270 0.000 2.526 10 S HA 0.559 5.019 4.470 -0.017 0.000 0.293 10 S C -1.153 173.219 174.600 -0.381 0.000 1.092 10 S CA -0.633 57.437 58.200 -0.217 0.000 0.980 10 S CB 0.602 63.742 63.200 -0.100 0.000 1.048 10 S HN 0.436 nan 8.310 nan 0.000 0.483 11 F N 2.776 122.725 119.950 -0.001 0.000 2.387 11 F HA 0.516 5.032 4.527 -0.018 0.000 0.332 11 F C 1.407 177.206 175.800 -0.002 0.000 1.174 11 F CA 0.168 58.168 58.000 0.000 0.000 1.257 11 F CB 0.097 39.097 39.000 0.001 0.000 1.569 11 F HN 1.004 nan 8.300 nan 0.000 0.554 12 G N 0.845 109.701 108.800 0.094 0.000 3.274 12 G HA2 -0.390 3.560 3.960 -0.017 0.000 0.313 12 G HA3 -0.390 3.560 3.960 -0.017 0.000 0.313 12 G C 1.537 176.463 174.900 0.044 0.000 1.295 12 G CA 0.634 45.770 45.100 0.061 0.000 1.004 12 G HN 0.367 nan 8.290 nan 0.000 0.614 13 S N 0.147 115.879 115.700 0.054 0.000 2.348 13 S HA 0.241 4.701 4.470 -0.017 0.000 0.219 13 S C 1.001 175.626 174.600 0.041 0.000 1.033 13 S CA 0.714 58.937 58.200 0.039 0.000 0.974 13 S CB -0.109 63.112 63.200 0.036 0.000 0.868 13 S HN 0.476 nan 8.310 nan 0.000 0.459 14 L N 3.522 124.787 121.223 0.069 0.000 2.407 14 L HA 0.244 4.574 4.340 -0.017 0.000 0.282 14 L C 0.361 177.268 176.870 0.063 0.000 1.110 14 L CA 0.364 55.246 54.840 0.069 0.000 0.863 14 L CB -0.036 42.079 42.059 0.094 0.000 1.207 14 L HN 0.312 nan 8.230 nan 0.000 0.454 15 E N 3.589 123.793 120.200 0.007 0.000 2.029 15 E HA 0.077 4.417 4.350 -0.017 0.000 0.276 15 E C 1.024 177.592 176.600 -0.053 0.000 1.163 15 E CA -0.273 56.105 56.400 -0.038 0.000 0.909 15 E CB 0.790 30.456 29.700 -0.057 0.000 1.046 15 E HN 0.611 nan 8.360 nan 0.000 0.406 16 V N 2.947 122.852 119.914 -0.015 0.000 2.788 16 V HA 0.104 4.214 4.120 -0.017 0.000 0.251 16 V C 0.679 176.719 176.094 -0.090 0.000 1.068 16 V CA 0.520 62.824 62.300 0.007 0.000 1.090 16 V CB -0.250 31.681 31.823 0.181 0.000 0.710 16 V HN 0.441 nan 8.190 nan 0.000 0.467 17 L N 1.208 122.358 121.223 -0.121 0.000 2.319 17 L HA 0.515 4.845 4.340 -0.017 0.000 0.281 17 L C 0.368 177.097 176.870 -0.235 0.000 1.005 17 L CA -0.302 54.424 54.840 -0.189 0.000 0.828 17 L CB 1.842 43.826 42.059 -0.124 0.000 1.227 17 L HN 0.053 nan 8.230 nan 0.000 0.415 18 K N 2.443 122.602 120.400 -0.402 0.000 2.576 18 K HA 0.358 4.667 4.320 -0.017 0.000 0.209 18 K C 0.326 176.806 176.600 -0.200 0.000 1.049 18 K CA -0.113 55.922 56.287 -0.420 0.000 1.140 18 K CB 0.884 32.863 32.500 -0.868 0.000 0.871 18 K HN 0.854 nan 8.250 nan 0.000 0.479 19 G N 2.691 111.412 108.800 -0.132 0.000 2.599 19 G HA2 -0.109 3.841 3.960 -0.017 0.000 0.440 19 G HA3 -0.109 3.841 3.960 -0.017 0.000 0.440 19 G C -0.513 174.365 174.900 -0.037 0.000 1.018 19 G CA -0.805 44.278 45.100 -0.028 0.000 1.311 19 G HN 0.336 nan 8.290 nan 0.000 0.604 20 I N -1.033 119.460 120.570 -0.128 0.000 2.530 20 I HA 0.784 4.944 4.170 -0.017 0.000 0.297 20 I C -0.701 175.284 176.117 -0.220 0.000 1.011 20 I CA -1.335 59.848 61.300 -0.196 0.000 1.107 20 I CB 2.266 40.059 38.000 -0.345 0.000 1.285 20 I HN 0.136 nan 8.210 nan 0.000 0.436 21 N N 5.176 123.735 118.700 -0.234 0.000 2.399 21 N HA 0.622 5.352 4.740 -0.017 0.000 0.280 21 N C -1.601 173.655 175.510 -0.423 0.000 1.008 21 N CA -0.364 52.504 53.050 -0.305 0.000 0.894 21 N CB 2.985 41.377 38.487 -0.158 0.000 1.273 21 N HN 0.561 nan 8.380 nan 0.000 0.486 22 V N 2.871 122.394 119.914 -0.651 0.000 3.048 22 V HA 0.459 4.569 4.120 -0.017 0.000 0.303 22 V C -1.851 173.753 176.094 -0.818 0.000 1.214 22 V CA -0.563 61.398 62.300 -0.566 0.000 0.984 22 V CB 2.181 33.861 31.823 -0.238 0.000 1.054 22 V HN 0.806 nan 8.190 nan 0.000 0.430 23 H N 6.029 125.055 119.070 -0.073 0.000 3.013 23 H HA 0.605 5.151 4.556 -0.017 0.000 0.326 23 H C -0.750 174.566 175.328 -0.020 0.000 0.973 23 H CA -0.619 55.393 56.048 -0.060 0.000 1.369 23 H CB 1.322 31.037 29.762 -0.078 0.000 1.598 23 H HN 0.495 nan 8.280 nan 0.000 0.518 24 I N 3.835 124.449 120.570 0.074 0.000 2.339 24 I HA 0.309 4.468 4.170 -0.017 0.000 0.290 24 I C 0.510 176.658 176.117 0.051 0.000 0.994 24 I CA -0.773 60.558 61.300 0.052 0.000 1.191 24 I CB 1.207 39.229 38.000 0.036 0.000 1.343 24 I HN 0.600 nan 8.210 nan 0.000 0.458 25 R N 3.671 124.197 120.500 0.044 0.000 2.531 25 R HA 0.327 4.657 4.340 -0.017 0.000 0.273 25 R C -0.005 176.313 176.300 0.030 0.000 1.070 25 R CA -0.741 55.380 56.100 0.036 0.000 1.112 25 R CB 1.051 31.368 30.300 0.029 0.000 1.049 25 R HN 0.588 nan 8.270 nan 0.000 0.508 26 E N 0.591 120.807 120.200 0.027 0.000 2.558 26 E HA -0.001 4.339 4.350 -0.017 0.000 0.255 26 E C 0.488 177.102 176.600 0.024 0.000 0.968 26 E CA 1.237 57.651 56.400 0.025 0.000 0.939 26 E CB -0.037 29.677 29.700 0.023 0.000 0.921 26 E HN 0.837 nan 8.360 nan 0.000 0.477 27 G N 3.666 112.482 108.800 0.027 0.000 2.143 27 G HA2 -0.333 3.616 3.960 -0.017 0.000 0.249 27 G HA3 -0.333 3.616 3.960 -0.017 0.000 0.249 27 G C 0.013 174.928 174.900 0.026 0.000 0.981 27 G CA 0.336 45.453 45.100 0.027 0.000 0.665 27 G HN 0.623 nan 8.290 nan 0.000 0.528 28 E N 0.229 120.446 120.200 0.029 0.000 2.174 28 E HA 0.495 4.835 4.350 -0.017 0.000 0.282 28 E C 0.076 176.699 176.600 0.038 0.000 0.992 28 E CA -0.716 55.700 56.400 0.028 0.000 0.803 28 E CB 1.198 30.915 29.700 0.027 0.000 1.090 28 E HN 0.085 nan 8.360 nan 0.000 0.396 29 V N 5.679 125.612 119.914 0.032 0.000 2.353 29 V HA 0.162 4.271 4.120 -0.017 0.000 0.264 29 V C -0.108 176.013 176.094 0.045 0.000 1.049 29 V CA -0.483 61.845 62.300 0.047 0.000 0.896 29 V CB 0.986 32.819 31.823 0.017 0.000 1.025 29 V HN 0.450 nan 8.190 nan 0.000 0.475 30 V N 6.081 126.036 119.914 0.069 0.000 2.435 30 V HA 0.470 4.580 4.120 -0.017 0.000 0.290 30 V C -0.068 176.085 176.094 0.099 0.000 1.030 30 V CA -0.531 61.809 62.300 0.066 0.000 0.881 30 V CB 2.153 34.013 31.823 0.061 0.000 0.983 30 V HN 0.575 nan 8.190 nan 0.000 0.445 31 V N 5.598 125.566 119.914 0.089 0.000 2.417 31 V HA 0.461 4.570 4.120 -0.017 0.000 0.291 31 V C -0.234 175.909 176.094 0.080 0.000 1.024 31 V CA -0.570 61.803 62.300 0.121 0.000 0.861 31 V CB 1.961 33.880 31.823 0.160 0.000 0.985 31 V HN 0.597 nan 8.190 nan 0.000 0.436 32 V N 6.853 126.813 119.914 0.077 0.000 2.370 32 V HA 0.575 4.685 4.120 -0.017 0.000 0.283 32 V C -0.067 176.021 176.094 -0.010 0.000 1.023 32 V CA -0.339 61.982 62.300 0.035 0.000 0.857 32 V CB 1.341 33.210 31.823 0.077 0.000 0.985 32 V HN 0.816 nan 8.190 nan 0.000 0.443 33 I N 1.909 122.463 120.570 -0.027 0.000 3.108 33 I HA 1.124 5.284 4.170 -0.017 0.000 0.312 33 I C 0.105 176.088 176.117 -0.224 0.000 1.095 33 I CA -0.670 60.605 61.300 -0.042 0.000 1.000 33 I CB 2.562 40.685 38.000 0.206 0.000 1.229 33 I HN 0.834 nan 8.210 nan 0.000 0.454 34 G N 2.103 110.593 108.800 -0.516 0.000 2.339 34 G HA2 0.259 4.209 3.960 -0.017 0.000 0.381 34 G HA3 0.259 4.209 3.960 -0.017 0.000 0.381 34 G C -3.457 171.133 174.900 -0.515 0.000 1.400 34 G CA -0.879 43.653 45.100 -0.947 0.000 1.002 34 G HN 0.573 nan 8.290 nan 0.000 0.633 35 P HA 0.408 nan 4.420 nan 0.000 0.277 35 P C 0.355 177.735 177.300 0.132 0.000 1.276 35 P CA -0.269 62.946 63.100 0.191 0.000 0.788 35 P CB 0.413 32.236 31.700 0.205 0.000 1.114 36 S N -0.372 115.430 115.700 0.171 0.000 2.558 36 S HA 0.347 4.806 4.470 -0.017 0.000 0.288 36 S C 1.316 175.949 174.600 0.055 0.000 1.318 36 S CA 0.985 59.250 58.200 0.109 0.000 1.056 36 S CB -0.833 62.423 63.200 0.093 0.000 0.853 36 S HN 0.939 nan 8.310 nan 0.000 0.505 37 G N 2.045 110.866 108.800 0.035 0.000 2.137 37 G HA2 -0.266 3.683 3.960 -0.017 0.000 0.237 37 G HA3 -0.266 3.683 3.960 -0.017 0.000 0.237 37 G C 0.672 175.561 174.900 -0.018 0.000 1.002 37 G CA 0.284 45.392 45.100 0.012 0.000 0.702 37 G HN 0.637 nan 8.290 nan 0.000 0.515 38 S N -0.711 114.962 115.700 -0.044 0.000 2.501 38 S HA 0.390 4.849 4.470 -0.017 0.000 0.220 38 S C 2.079 176.618 174.600 -0.102 0.000 0.997 38 S CA 1.346 59.478 58.200 -0.114 0.000 0.919 38 S CB 0.099 63.182 63.200 -0.196 0.000 0.778 38 S HN 2.215 nan 8.310 nan 0.000 0.523 39 G N 1.712 110.494 108.800 -0.030 0.000 2.131 39 G HA2 -0.241 3.708 3.960 -0.017 0.000 0.223 39 G HA3 -0.241 3.708 3.960 -0.017 0.000 0.223 39 G C 0.730 175.662 174.900 0.054 0.000 0.990 39 G CA 0.423 45.532 45.100 0.016 0.000 0.671 39 G HN 0.437 nan 8.290 nan 0.000 0.521 40 K N 0.307 120.729 120.400 0.037 0.000 2.026 40 K HA -0.025 4.285 4.320 -0.017 0.000 0.208 40 K C 2.605 179.286 176.600 0.135 0.000 1.048 40 K CA 1.687 58.026 56.287 0.087 0.000 0.929 40 K CB -0.234 32.284 32.500 0.029 0.000 0.713 40 K HN 0.339 nan 8.250 nan 0.000 0.439 41 S N 0.476 116.238 115.700 0.104 0.000 2.371 41 S HA -0.086 4.374 4.470 -0.017 0.000 0.224 41 S C 2.041 176.711 174.600 0.116 0.000 1.029 41 S CA 1.443 59.703 58.200 0.099 0.000 0.978 41 S CB -0.275 62.990 63.200 0.107 0.000 0.833 41 S HN 0.319 nan 8.310 nan 0.000 0.466 42 T N 2.330 116.975 114.554 0.152 0.000 2.699 42 T HA -0.129 4.211 4.350 -0.017 0.000 0.268 42 T C 1.434 176.239 174.700 0.175 0.000 1.036 42 T CA 1.410 63.626 62.100 0.194 0.000 1.147 42 T CB -0.490 68.527 68.868 0.248 0.000 0.862 42 T HN 0.401 nan 8.240 nan 0.000 0.446 43 F N 1.926 121.877 119.950 0.001 0.000 2.069 43 F HA -0.049 4.468 4.527 -0.016 0.000 0.298 43 F C 1.954 177.731 175.800 -0.038 0.000 1.113 43 F CA 1.035 59.008 58.000 -0.045 0.000 1.214 43 F CB -0.773 38.181 39.000 -0.076 0.000 0.978 43 F HN 0.071 nan 8.300 nan 0.000 0.474 44 L N -0.227 120.847 121.223 -0.250 0.000 2.131 44 L HA -0.191 4.139 4.340 -0.017 0.000 0.210 44 L C 2.706 179.451 176.870 -0.208 0.000 1.092 44 L CA 1.314 55.939 54.840 -0.359 0.000 0.759 44 L CB -0.640 41.288 42.059 -0.219 0.000 0.903 44 L HN 0.130 nan 8.230 nan 0.000 0.435 45 R N -0.864 119.602 120.500 -0.057 0.000 2.075 45 R HA -0.146 4.184 4.340 -0.017 0.000 0.232 45 R C 2.438 178.751 176.300 0.023 0.000 1.126 45 R CA 1.657 57.773 56.100 0.026 0.000 0.963 45 R CB -0.549 29.817 30.300 0.111 0.000 0.858 45 R HN 0.403 nan 8.270 nan 0.000 0.435 46 C N 0.794 120.111 119.300 0.028 0.000 2.413 46 C HA -0.088 4.362 4.460 -0.017 0.000 0.276 46 C C 2.569 177.561 174.990 0.002 0.000 1.248 46 C CA 0.603 59.667 59.018 0.077 0.000 1.742 46 C CB -0.927 26.860 27.740 0.078 0.000 2.017 46 C HN 0.456 nan 8.230 nan 0.000 0.481 47 L N 0.571 121.704 121.223 -0.151 0.000 2.131 47 L HA -0.130 4.200 4.340 -0.017 0.000 0.210 47 L C 2.120 178.926 176.870 -0.106 0.000 1.092 47 L CA 1.419 56.148 54.840 -0.186 0.000 0.759 47 L CB -0.676 41.158 42.059 -0.374 0.000 0.903 47 L HN 0.558 nan 8.230 nan 0.000 0.435 48 N N 0.117 118.766 118.700 -0.085 0.000 2.235 48 N HA 0.086 4.816 4.740 -0.017 0.000 0.209 48 N C 0.597 176.109 175.510 0.004 0.000 1.122 48 N CA -0.126 52.892 53.050 -0.052 0.000 0.845 48 N CB 0.540 38.986 38.487 -0.069 0.000 1.004 48 N HN 0.162 nan 8.380 nan 0.000 0.499 49 L N 0.337 121.578 121.223 0.029 0.000 4.040 49 L HA -0.254 4.075 4.340 -0.017 0.000 0.410 49 L C 0.600 177.500 176.870 0.051 0.000 1.187 49 L CA 0.063 54.933 54.840 0.051 0.000 0.956 49 L CB -1.308 40.772 42.059 0.034 0.000 2.022 49 L HN 0.335 nan 8.230 nan 0.000 0.897 50 L N -1.049 120.212 121.223 0.063 0.000 2.477 50 L HA 0.197 4.527 4.340 -0.017 0.000 0.220 50 L C 0.957 177.876 176.870 0.082 0.000 1.106 50 L CA 0.621 55.505 54.840 0.074 0.000 0.851 50 L CB 0.144 42.265 42.059 0.104 0.000 0.994 50 L HN 0.240 nan 8.230 nan 0.000 0.462 51 E N 0.639 120.895 120.200 0.094 0.000 2.292 51 E HA 0.186 4.526 4.350 -0.017 0.000 0.272 51 E C -1.418 175.241 176.600 0.097 0.000 0.881 51 E CA -0.601 55.860 56.400 0.101 0.000 0.754 51 E CB 2.459 32.244 29.700 0.142 0.000 1.201 51 E HN 0.015 nan 8.360 nan 0.000 0.425 52 D N 1.520 121.932 120.400 0.020 0.000 2.312 52 D HA 0.335 4.965 4.640 -0.017 0.000 0.248 52 D C -0.267 176.015 176.300 -0.030 0.000 1.086 52 D CA -0.346 53.603 54.000 -0.084 0.000 0.948 52 D CB 0.493 41.177 40.800 -0.193 0.000 1.162 52 D HN 0.237 nan 8.370 nan 0.000 0.446 53 F N -1.555 118.364 119.950 -0.053 0.000 2.523 53 F HA 0.471 4.988 4.527 -0.017 0.000 0.329 53 F C 0.657 176.414 175.800 -0.071 0.000 1.061 53 F CA -1.074 56.883 58.000 -0.072 0.000 0.967 53 F CB 0.925 39.901 39.000 -0.039 0.000 1.218 53 F HN 0.019 nan 8.300 nan 0.000 0.480 54 D N -0.240 120.216 120.400 0.093 0.000 2.183 54 D HA 0.013 4.643 4.640 -0.017 0.000 0.205 54 D C 0.145 176.485 176.300 0.067 0.000 0.962 54 D CA 1.226 55.233 54.000 0.012 0.000 0.849 54 D CB 0.164 40.948 40.800 -0.026 0.000 0.978 54 D HN 0.802 nan 8.370 nan 0.000 0.488 55 E N -1.451 118.851 120.200 0.170 0.000 2.445 55 E HA 0.522 4.862 4.350 -0.017 0.000 0.279 55 E C 0.162 176.908 176.600 0.243 0.000 1.018 55 E CA -1.056 55.448 56.400 0.173 0.000 0.816 55 E CB 2.043 31.791 29.700 0.079 0.000 1.356 55 E HN 0.036 nan 8.360 nan 0.000 0.462 56 G N 0.431 109.341 108.800 0.185 0.000 2.500 56 G HA2 -0.086 3.864 3.960 -0.017 0.000 0.209 56 G HA3 -0.086 3.864 3.960 -0.017 0.000 0.209 56 G C -1.216 173.797 174.900 0.188 0.000 1.283 56 G CA -0.157 45.017 45.100 0.124 0.000 0.960 56 G HN 0.743 nan 8.290 nan 0.000 0.528 57 E N -0.853 119.393 120.200 0.076 0.000 2.308 57 E HA 0.630 4.970 4.350 -0.017 0.000 0.275 57 E C -0.894 175.707 176.600 0.002 0.000 0.890 57 E CA -0.782 55.689 56.400 0.118 0.000 0.754 57 E CB 1.615 31.371 29.700 0.094 0.000 1.207 57 E HN 0.564 nan 8.360 nan 0.000 0.426 58 I N 5.146 125.733 120.570 0.029 0.000 2.447 58 I HA 0.390 4.549 4.170 -0.017 0.000 0.287 58 I C -0.729 175.448 176.117 0.101 0.000 1.023 58 I CA -0.908 60.393 61.300 0.001 0.000 1.083 58 I CB 1.340 39.261 38.000 -0.133 0.000 1.245 58 I HN 0.357 nan 8.210 nan 0.000 0.434 59 I N 7.198 127.830 120.570 0.103 0.000 2.406 59 I HA 0.505 4.665 4.170 -0.017 0.000 0.290 59 I C -0.319 175.837 176.117 0.066 0.000 0.999 59 I CA -0.554 60.803 61.300 0.095 0.000 1.124 59 I CB 1.669 39.741 38.000 0.120 0.000 1.289 59 I HN 0.455 nan 8.210 nan 0.000 0.441 60 I N 5.154 125.754 120.570 0.049 0.000 2.418 60 I HA 0.262 4.422 4.170 -0.017 0.000 0.287 60 I C 0.125 176.258 176.117 0.028 0.000 1.008 60 I CA -0.221 61.097 61.300 0.029 0.000 1.104 60 I CB 1.399 39.406 38.000 0.011 0.000 1.264 60 I HN 0.573 nan 8.210 nan 0.000 0.438 61 D N 5.373 125.789 120.400 0.027 0.000 2.772 61 D HA -0.191 4.438 4.640 -0.017 0.000 0.233 61 D C 1.015 177.333 176.300 0.029 0.000 1.143 61 D CA 1.603 55.618 54.000 0.025 0.000 0.700 61 D CB -0.793 40.017 40.800 0.017 0.000 1.076 61 D HN 1.132 nan 8.370 nan 0.000 0.430 62 G N -0.414 108.409 108.800 0.038 0.000 2.153 62 G HA2 -0.260 3.690 3.960 -0.017 0.000 0.252 62 G HA3 -0.260 3.690 3.960 -0.017 0.000 0.252 62 G C 0.476 175.397 174.900 0.034 0.000 0.994 62 G CA 0.632 45.755 45.100 0.038 0.000 0.698 62 G HN 1.258 nan 8.290 nan 0.000 0.521 63 I N -2.818 117.774 120.570 0.037 0.000 2.608 63 I HA 0.701 4.861 4.170 -0.017 0.000 0.295 63 I C -0.534 175.611 176.117 0.047 0.000 1.049 63 I CA -1.521 59.800 61.300 0.035 0.000 1.063 63 I CB 2.001 40.017 38.000 0.027 0.000 1.248 63 I HN -0.050 nan 8.210 nan 0.000 0.424 64 N N 5.221 123.950 118.700 0.047 0.000 2.472 64 N HA 0.330 5.059 4.740 -0.017 0.000 0.277 64 N C 0.579 176.134 175.510 0.074 0.000 1.081 64 N CA -0.338 52.752 53.050 0.066 0.000 0.973 64 N CB 1.723 40.242 38.487 0.052 0.000 1.105 64 N HN 0.812 nan 8.380 nan 0.000 0.470 65 L N 2.592 123.887 121.223 0.120 0.000 2.376 65 L HA 0.001 4.330 4.340 -0.017 0.000 0.219 65 L C 1.357 178.268 176.870 0.069 0.000 1.133 65 L CA 0.931 55.844 54.840 0.122 0.000 0.816 65 L CB -0.028 42.167 42.059 0.226 0.000 0.933 65 L HN 0.447 nan 8.230 nan 0.000 0.449 66 K N -0.076 120.364 120.400 0.067 0.000 2.413 66 K HA 0.281 4.590 4.320 -0.017 0.000 0.204 66 K C 0.460 177.059 176.600 -0.002 0.000 1.041 66 K CA -0.264 56.019 56.287 -0.006 0.000 1.082 66 K CB 0.960 33.438 32.500 -0.037 0.000 0.871 66 K HN 0.082 nan 8.250 nan 0.000 0.535 67 A N 1.144 123.974 122.820 0.015 0.000 2.440 67 A HA 0.091 4.401 4.320 -0.017 0.000 0.251 67 A C 0.767 178.350 177.584 -0.001 0.000 1.089 67 A CA -0.067 51.975 52.037 0.008 0.000 0.779 67 A CB 0.536 19.545 19.000 0.014 0.000 1.022 67 A HN 0.050 nan 8.150 nan 0.000 0.492 68 K N 0.931 121.328 120.400 -0.005 0.000 2.147 68 K HA -0.128 4.182 4.320 -0.017 0.000 0.205 68 K C 1.342 177.939 176.600 -0.004 0.000 1.049 68 K CA 2.010 58.292 56.287 -0.008 0.000 0.936 68 K CB 0.031 32.525 32.500 -0.009 0.000 0.722 68 K HN 0.874 nan 8.250 nan 0.000 0.446 69 D N -0.425 119.975 120.400 -0.000 0.000 2.317 69 D HA -0.076 4.554 4.640 -0.017 0.000 0.211 69 D C 0.076 176.378 176.300 0.004 0.000 0.966 69 D CA 0.438 54.439 54.000 0.002 0.000 0.876 69 D CB -0.623 40.179 40.800 0.003 0.000 0.927 69 D HN 0.152 nan 8.370 nan 0.000 0.519 70 T N -0.557 114.000 114.554 0.006 0.000 2.869 70 T HA 0.100 4.440 4.350 -0.017 0.000 0.295 70 T C 0.146 174.850 174.700 0.007 0.000 0.987 70 T CA -0.905 61.200 62.100 0.009 0.000 1.109 70 T CB 1.337 70.215 68.868 0.016 0.000 0.932 70 T HN 0.015 nan 8.240 nan 0.000 0.518 71 N N 3.332 122.036 118.700 0.008 0.000 2.402 71 N HA 0.120 4.850 4.740 -0.017 0.000 0.252 71 N C 1.033 176.547 175.510 0.007 0.000 1.118 71 N CA -0.474 52.579 53.050 0.006 0.000 0.945 71 N CB 0.396 38.886 38.487 0.006 0.000 1.147 71 N HN 0.614 nan 8.380 nan 0.000 0.495 72 L N 3.065 124.291 121.223 0.005 0.000 2.141 72 L HA -0.132 4.198 4.340 -0.017 0.000 0.209 72 L C 1.893 178.766 176.870 0.005 0.000 1.094 72 L CA 0.704 55.549 54.840 0.007 0.000 0.763 72 L CB -0.349 41.712 42.059 0.004 0.000 0.908 72 L HN 0.598 nan 8.230 nan 0.000 0.437 73 N N 0.512 119.213 118.700 0.002 0.000 2.244 73 N HA -0.197 4.532 4.740 -0.017 0.000 0.183 73 N C 1.795 177.303 175.510 -0.002 0.000 1.016 73 N CA 1.034 54.084 53.050 -0.000 0.000 0.866 73 N CB -0.137 38.350 38.487 -0.001 0.000 0.980 73 N HN 0.385 nan 8.380 nan 0.000 0.430 74 K N 1.487 121.888 120.400 0.000 0.000 2.097 74 K HA -0.056 4.254 4.320 -0.017 0.000 0.206 74 K C 1.741 178.339 176.600 -0.002 0.000 1.049 74 K CA 0.909 57.196 56.287 0.000 0.000 0.933 74 K CB 0.097 32.600 32.500 0.006 0.000 0.717 74 K HN -0.101 nan 8.250 nan 0.000 0.442 75 V N 1.562 121.476 119.914 0.001 0.000 2.307 75 V HA -0.177 3.933 4.120 -0.017 0.000 0.245 75 V C 2.413 178.501 176.094 -0.009 0.000 1.045 75 V CA 1.691 63.991 62.300 -0.000 0.000 1.024 75 V CB -0.611 31.218 31.823 0.009 0.000 0.651 75 V HN 0.353 nan 8.190 nan 0.000 0.449 76 R N 0.728 121.224 120.500 -0.006 0.000 2.153 76 R HA -0.268 4.062 4.340 -0.017 0.000 0.252 76 R C 2.132 178.419 176.300 -0.023 0.000 1.158 76 R CA 2.155 58.249 56.100 -0.010 0.000 0.975 76 R CB -0.337 29.962 30.300 -0.002 0.000 0.871 76 R HN 0.852 nan 8.270 nan 0.000 0.450 77 E N -0.221 119.963 120.200 -0.026 0.000 2.479 77 E HA -0.053 4.287 4.350 -0.017 0.000 0.193 77 E C 0.876 177.449 176.600 -0.045 0.000 1.049 77 E CA 0.318 56.693 56.400 -0.042 0.000 0.870 77 E CB 0.266 29.936 29.700 -0.049 0.000 0.944 77 E HN 0.414 nan 8.360 nan 0.000 0.492 78 E N 0.752 120.931 120.200 -0.034 0.000 2.415 78 E HA 0.082 4.421 4.350 -0.017 0.000 0.197 78 E C -0.165 176.409 176.600 -0.043 0.000 1.007 78 E CA 0.052 56.433 56.400 -0.031 0.000 0.890 78 E CB 1.039 30.729 29.700 -0.016 0.000 0.891 78 E HN 0.047 nan 8.360 nan 0.000 0.496 79 V N 1.217 121.099 119.914 -0.054 0.000 2.398 79 V HA 0.455 4.565 4.120 -0.017 0.000 0.286 79 V C 0.395 176.427 176.094 -0.104 0.000 1.026 79 V CA -0.797 61.455 62.300 -0.081 0.000 0.868 79 V CB 1.520 33.294 31.823 -0.082 0.000 0.982 79 V HN 0.094 nan 8.190 nan 0.000 0.443 80 G N 3.730 112.443 108.800 -0.145 0.000 2.389 80 G HA2 0.709 4.658 3.960 -0.017 0.000 0.328 80 G HA3 0.709 4.658 3.960 -0.017 0.000 0.328 80 G C -0.959 173.766 174.900 -0.292 0.000 1.133 80 G CA -0.614 44.373 45.100 -0.188 0.000 0.891 80 G HN 0.618 nan 8.290 nan 0.000 0.485 81 M N 2.097 121.508 119.600 -0.314 0.000 2.271 81 M HA 0.478 4.948 4.480 -0.017 0.000 0.285 81 M C -1.501 174.470 176.300 -0.547 0.000 1.059 81 M CA -0.607 54.382 55.300 -0.518 0.000 0.940 81 M CB 2.317 34.569 32.600 -0.580 0.000 1.636 81 M HN 0.258 nan 8.290 nan 0.000 0.460 82 V N 5.468 124.992 119.914 -0.649 0.000 2.417 82 V HA 0.535 4.644 4.120 -0.017 0.000 0.291 82 V C -0.611 175.263 176.094 -0.366 0.000 1.024 82 V CA -0.404 61.678 62.300 -0.364 0.000 0.861 82 V CB 1.393 33.075 31.823 -0.235 0.000 0.985 82 V HN 0.736 nan 8.190 nan 0.000 0.436 83 F N 1.372 121.301 119.950 -0.035 0.000 2.403 83 F HA 0.352 4.871 4.527 -0.013 0.000 0.326 83 F C 1.630 177.434 175.800 0.006 0.000 1.099 83 F CA -0.416 57.586 58.000 0.002 0.000 1.036 83 F CB 0.813 39.829 39.000 0.026 0.000 1.336 83 F HN 0.444 nan 8.300 nan 0.000 0.497 84 Q N -0.189 119.742 119.800 0.220 0.000 2.123 84 Q HA 0.044 4.374 4.340 -0.017 0.000 0.199 84 Q C 0.091 176.086 176.000 -0.009 0.000 0.966 84 Q CA 1.399 57.255 55.803 0.089 0.000 0.845 84 Q CB 0.371 29.159 28.738 0.083 0.000 0.907 84 Q HN 0.575 nan 8.270 nan 0.000 0.439 85 R N -2.752 117.724 120.500 -0.041 0.000 2.810 85 R HA 0.296 4.626 4.340 -0.017 0.000 0.266 85 R C -0.605 175.566 176.300 -0.215 0.000 1.061 85 R CA -0.371 55.511 56.100 -0.363 0.000 0.943 85 R CB 0.880 30.605 30.300 -0.960 0.000 1.237 85 R HN 0.166 nan 8.270 nan 0.000 0.459 86 F N -0.666 119.254 119.950 -0.049 0.000 3.034 86 F HA -0.320 4.199 4.527 -0.013 0.000 0.286 86 F C 0.931 176.632 175.800 -0.165 0.000 0.804 86 F CA 0.118 58.050 58.000 -0.112 0.000 1.161 86 F CB -1.478 37.430 39.000 -0.154 0.000 1.317 86 F HN 0.561 nan 8.300 nan 0.000 0.453 87 N N 0.742 119.443 118.700 0.001 0.000 2.309 87 N HA 0.046 4.776 4.740 -0.017 0.000 0.182 87 N C 0.754 176.166 175.510 -0.163 0.000 1.018 87 N CA 0.976 54.008 53.050 -0.029 0.000 0.876 87 N CB 0.215 38.727 38.487 0.042 0.000 0.972 87 N HN 0.379 nan 8.380 nan 0.000 0.434 88 L N -0.013 121.120 121.223 -0.150 0.000 2.334 88 L HA 0.413 4.743 4.340 -0.017 0.000 0.270 88 L C -0.437 176.282 176.870 -0.252 0.000 1.018 88 L CA -0.889 53.844 54.840 -0.178 0.000 0.811 88 L CB 0.894 42.930 42.059 -0.038 0.000 1.271 88 L HN -0.184 nan 8.230 nan 0.000 0.443 89 F N 2.099 122.046 119.950 -0.005 0.000 2.421 89 F HA 0.235 4.751 4.527 -0.019 0.000 0.358 89 F C -1.277 174.500 175.800 -0.038 0.000 1.115 89 F CA -1.441 56.538 58.000 -0.036 0.000 1.160 89 F CB 0.541 39.405 39.000 -0.226 0.000 1.123 89 F HN 0.335 nan 8.300 nan 0.000 0.508 90 P HA -0.132 nan 4.420 nan 0.000 0.229 90 P C 0.610 178.080 177.300 0.283 0.000 1.160 90 P CA 1.395 64.628 63.100 0.222 0.000 0.777 90 P CB -0.265 31.555 31.700 0.200 0.000 0.814 91 H N -3.125 116.092 119.070 0.244 0.000 2.539 91 H HA 0.408 4.960 4.556 -0.006 0.000 0.269 91 H C 0.754 176.273 175.328 0.319 0.000 0.980 91 H CA -0.288 55.899 56.048 0.232 0.000 1.152 91 H CB -0.455 29.392 29.762 0.142 0.000 1.407 91 H HN 0.018 nan 8.280 nan 0.000 0.564 92 M N 1.337 120.900 119.600 -0.062 0.000 2.598 92 M HA 0.284 4.753 4.480 -0.017 0.000 0.317 92 M C -0.114 176.079 176.300 -0.178 0.000 1.179 92 M CA -1.084 54.150 55.300 -0.109 0.000 0.936 92 M CB 2.371 34.823 32.600 -0.248 0.000 1.713 92 M HN 0.257 nan 8.290 nan 0.000 0.460 93 T N -1.278 113.036 114.554 -0.400 0.000 2.802 93 T HA 0.169 4.509 4.350 -0.017 0.000 0.305 93 T C 1.154 175.711 174.700 -0.237 0.000 1.053 93 T CA -0.805 60.983 62.100 -0.520 0.000 1.058 93 T CB 0.702 69.293 68.868 -0.461 0.000 0.988 93 T HN 0.421 nan 8.240 nan 0.000 0.539 94 V N 1.639 121.435 119.914 -0.195 0.000 2.324 94 V HA -0.144 3.966 4.120 -0.017 0.000 0.250 94 V C 2.518 178.546 176.094 -0.110 0.000 1.060 94 V CA 2.092 64.326 62.300 -0.110 0.000 1.042 94 V CB -1.044 30.726 31.823 -0.089 0.000 0.650 94 V HN 0.835 nan 8.190 nan 0.000 0.450 95 L N 0.515 121.636 121.223 -0.169 0.000 2.017 95 L HA -0.157 4.172 4.340 -0.017 0.000 0.208 95 L C 2.020 178.832 176.870 -0.098 0.000 1.073 95 L CA 2.184 56.931 54.840 -0.155 0.000 0.745 95 L CB -0.936 40.968 42.059 -0.258 0.000 0.894 95 L HN 0.387 nan 8.230 nan 0.000 0.432 96 N N -0.852 117.784 118.700 -0.107 0.000 2.396 96 N HA -0.146 4.584 4.740 -0.017 0.000 0.180 96 N C 1.440 176.917 175.510 -0.055 0.000 1.028 96 N CA 0.589 53.591 53.050 -0.080 0.000 0.893 96 N CB -0.119 38.309 38.487 -0.097 0.000 0.967 96 N HN 0.448 nan 8.380 nan 0.000 0.440 97 N N 1.274 119.962 118.700 -0.021 0.000 2.084 97 N HA -0.080 4.650 4.740 -0.017 0.000 0.190 97 N C 1.692 177.243 175.510 0.068 0.000 1.030 97 N CA 1.017 54.119 53.050 0.086 0.000 0.849 97 N CB -0.006 38.531 38.487 0.084 0.000 1.012 97 N HN 0.269 nan 8.380 nan 0.000 0.423 98 I N 0.599 121.177 120.570 0.013 0.000 2.353 98 I HA -0.171 3.989 4.170 -0.017 0.000 0.248 98 I C 2.271 178.380 176.117 -0.012 0.000 1.119 98 I CA 1.166 62.467 61.300 0.001 0.000 1.417 98 I CB -0.382 37.612 38.000 -0.011 0.000 1.078 98 I HN 0.193 nan 8.210 nan 0.000 0.421 99 T N -0.953 113.593 114.554 -0.015 0.000 3.067 99 T HA 0.008 4.348 4.350 -0.017 0.000 0.261 99 T C 1.768 176.451 174.700 -0.028 0.000 1.110 99 T CA 0.111 62.204 62.100 -0.012 0.000 1.113 99 T CB -0.267 68.606 68.868 0.008 0.000 0.917 99 T HN 0.149 nan 8.240 nan 0.000 0.499 100 L N 2.264 123.466 121.223 -0.034 0.000 1.956 100 L HA 0.050 4.380 4.340 -0.017 0.000 0.216 100 L C 2.848 179.686 176.870 -0.054 0.000 1.073 100 L CA 2.291 57.097 54.840 -0.057 0.000 0.762 100 L CB -1.293 40.707 42.059 -0.098 0.000 0.889 100 L HN 0.325 nan 8.230 nan 0.000 0.433 101 A N -0.439 122.354 122.820 -0.045 0.000 1.858 101 A HA -0.069 4.241 4.320 -0.017 0.000 0.216 101 A C 0.123 177.619 177.584 -0.147 0.000 1.190 101 A CA 1.767 53.763 52.037 -0.069 0.000 0.617 101 A CB -2.128 16.845 19.000 -0.045 0.000 0.827 101 A HN 0.469 nan 8.150 nan 0.000 0.443 102 P HA -0.151 nan 4.420 nan 0.000 0.218 102 P C 1.495 178.622 177.300 -0.289 0.000 1.146 102 P CA 1.371 64.201 63.100 -0.451 0.000 0.813 102 P CB -0.110 31.272 31.700 -0.531 0.000 0.778 103 M N -1.428 118.118 119.600 -0.091 0.000 2.299 103 M HA -0.030 4.440 4.480 -0.017 0.000 0.264 103 M C 2.282 178.579 176.300 -0.005 0.000 1.095 103 M CA 1.362 56.672 55.300 0.015 0.000 1.165 103 M CB -0.410 32.212 32.600 0.036 0.000 1.349 103 M HN -0.196 nan 8.290 nan 0.000 0.446 104 K N 0.491 120.871 120.400 -0.033 0.000 2.103 104 K HA -0.079 4.231 4.320 -0.017 0.000 0.204 104 K C 1.454 178.037 176.600 -0.029 0.000 1.052 104 K CA 1.278 57.549 56.287 -0.027 0.000 0.945 104 K CB 0.214 32.694 32.500 -0.035 0.000 0.722 104 K HN 0.149 nan 8.250 nan 0.000 0.443 105 V N 0.756 120.636 119.914 -0.057 0.000 2.436 105 V HA 0.021 4.131 4.120 -0.017 0.000 0.240 105 V C 1.870 177.929 176.094 -0.058 0.000 1.040 105 V CA 1.072 63.337 62.300 -0.057 0.000 1.052 105 V CB -0.266 31.512 31.823 -0.074 0.000 0.707 105 V HN 0.225 nan 8.190 nan 0.000 0.469 106 R N 0.046 120.474 120.500 -0.119 0.000 2.317 106 R HA 0.158 4.487 4.340 -0.017 0.000 0.208 106 R C 0.111 176.458 176.300 0.079 0.000 0.914 106 R CA -0.214 55.827 56.100 -0.098 0.000 1.060 106 R CB 0.124 30.196 30.300 -0.379 0.000 1.015 106 R HN 0.155 nan 8.270 nan 0.000 0.498 107 K N 0.181 120.624 120.400 0.072 0.000 3.156 107 K HA -0.183 4.126 4.320 -0.017 0.000 0.266 107 K C -1.029 175.740 176.600 0.282 0.000 0.966 107 K CA 0.728 57.098 56.287 0.138 0.000 0.719 107 K CB -1.297 31.264 32.500 0.100 0.000 1.333 107 K HN 0.204 nan 8.250 nan 0.000 0.468 108 W N 1.588 122.888 121.300 0.000 0.000 2.184 108 W HA 0.255 4.906 4.660 -0.016 0.000 0.338 108 W C -1.401 175.118 176.519 -0.001 0.000 1.257 108 W CA -1.882 55.463 57.345 0.000 0.000 1.243 108 W CB -0.333 29.127 29.460 0.000 0.000 1.122 108 W HN 0.070 nan 8.180 nan 0.000 0.585 109 P HA 0.177 nan 4.420 nan 0.000 0.278 109 P C 0.739 178.098 177.300 0.098 0.000 1.238 109 P CA -0.320 62.830 63.100 0.084 0.000 0.794 109 P CB 1.044 32.752 31.700 0.013 0.000 0.955 110 R N 1.788 122.334 120.500 0.076 0.000 2.113 110 R HA -0.250 4.080 4.340 -0.017 0.000 0.244 110 R C 1.561 177.900 176.300 0.064 0.000 1.142 110 R CA 2.231 58.374 56.100 0.071 0.000 0.953 110 R CB -0.334 29.994 30.300 0.047 0.000 0.860 110 R HN 0.410 nan 8.270 nan 0.000 0.438 111 E N 0.310 120.532 120.200 0.038 0.000 2.085 111 E HA -0.161 4.178 4.350 -0.017 0.000 0.194 111 E C 1.930 178.540 176.600 0.018 0.000 0.994 111 E CA 1.513 57.926 56.400 0.022 0.000 0.801 111 E CB -0.034 29.668 29.700 0.003 0.000 0.743 111 E HN 0.341 nan 8.360 nan 0.000 0.453 112 K N 0.076 120.473 120.400 -0.005 0.000 2.002 112 K HA -0.076 4.233 4.320 -0.017 0.000 0.209 112 K C 2.193 178.849 176.600 0.093 0.000 1.048 112 K CA 1.220 57.471 56.287 -0.060 0.000 0.930 112 K CB -0.237 32.117 32.500 -0.244 0.000 0.714 112 K HN 0.144 nan 8.250 nan 0.000 0.438 113 A N 1.514 124.491 122.820 0.263 0.000 1.902 113 A HA -0.207 4.103 4.320 -0.017 0.000 0.217 113 A C 1.864 179.566 177.584 0.196 0.000 1.181 113 A CA 1.581 53.853 52.037 0.393 0.000 0.623 113 A CB -0.384 18.806 19.000 0.317 0.000 0.818 113 A HN 0.330 nan 8.150 nan 0.000 0.443 114 E N -0.371 119.897 120.200 0.113 0.000 2.152 114 E HA -0.029 4.311 4.350 -0.017 0.000 0.192 114 E C 2.289 178.921 176.600 0.053 0.000 0.983 114 E CA 0.693 57.129 56.400 0.059 0.000 0.818 114 E CB -0.247 29.476 29.700 0.039 0.000 0.758 114 E HN 0.624 nan 8.360 nan 0.000 0.467 115 A N 1.816 124.671 122.820 0.058 0.000 1.877 115 A HA -0.199 4.110 4.320 -0.017 0.000 0.216 115 A C 1.976 179.596 177.584 0.060 0.000 1.186 115 A CA 1.295 53.357 52.037 0.042 0.000 0.620 115 A CB -0.163 18.848 19.000 0.018 0.000 0.822 115 A HN -0.027 nan 8.150 nan 0.000 0.443 116 K N -0.216 120.250 120.400 0.110 0.000 2.155 116 K HA 0.086 4.396 4.320 -0.017 0.000 0.203 116 K C 2.179 178.838 176.600 0.099 0.000 1.052 116 K CA 1.132 57.502 56.287 0.139 0.000 0.948 116 K CB -0.625 32.047 32.500 0.286 0.000 0.728 116 K HN 0.453 nan 8.250 nan 0.000 0.448 117 A N 1.235 124.104 122.820 0.081 0.000 1.930 117 A HA -0.094 4.215 4.320 -0.017 0.000 0.217 117 A C 2.145 179.737 177.584 0.014 0.000 1.175 117 A CA 1.143 53.202 52.037 0.037 0.000 0.627 117 A CB -0.251 18.760 19.000 0.018 0.000 0.815 117 A HN 0.083 nan 8.150 nan 0.000 0.443 118 M N -0.495 119.112 119.600 0.012 0.000 2.229 118 M HA -0.098 4.372 4.480 -0.017 0.000 0.264 118 M C 1.951 178.260 176.300 0.015 0.000 1.063 118 M CA 1.548 56.850 55.300 0.003 0.000 1.114 118 M CB -1.261 31.342 32.600 0.006 0.000 1.387 118 M HN 0.693 nan 8.290 nan 0.000 0.420 119 E N 0.476 120.693 120.200 0.029 0.000 2.106 119 E HA -0.144 4.196 4.350 -0.017 0.000 0.192 119 E C 2.067 178.686 176.600 0.032 0.000 0.984 119 E CA 0.844 57.264 56.400 0.032 0.000 0.806 119 E CB 0.104 29.830 29.700 0.043 0.000 0.750 119 E HN 0.456 nan 8.360 nan 0.000 0.458 120 L N 0.436 121.680 121.223 0.034 0.000 2.131 120 L HA -0.106 4.223 4.340 -0.017 0.000 0.206 120 L C 2.506 179.390 176.870 0.022 0.000 1.087 120 L CA 0.465 55.324 54.840 0.031 0.000 0.767 120 L CB -0.216 41.862 42.059 0.032 0.000 0.917 120 L HN 0.224 nan 8.230 nan 0.000 0.441 121 L N -0.500 120.730 121.223 0.012 0.000 2.083 121 L HA -0.244 4.086 4.340 -0.017 0.000 0.209 121 L C 2.361 179.237 176.870 0.011 0.000 1.083 121 L CA 1.151 55.994 54.840 0.005 0.000 0.752 121 L CB -0.535 41.517 42.059 -0.011 0.000 0.899 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 D N 0.461 120.869 120.400 0.014 0.000 2.104 122 D HA -0.254 4.376 4.640 -0.017 0.000 0.194 122 D C 2.138 178.449 176.300 0.020 0.000 0.994 122 D CA 1.399 55.409 54.000 0.016 0.000 0.830 122 D CB 0.182 40.992 40.800 0.018 0.000 0.959 122 D HN 0.207 nan 8.370 nan 0.000 0.452 123 K N 0.433 120.847 120.400 0.023 0.000 2.097 123 K HA -0.134 4.176 4.320 -0.017 0.000 0.206 123 K C 1.997 178.614 176.600 0.028 0.000 1.049 123 K CA 1.409 57.712 56.287 0.027 0.000 0.933 123 K CB 0.078 32.598 32.500 0.033 0.000 0.717 123 K HN 0.150 nan 8.250 nan 0.000 0.442 124 V N -3.403 116.527 119.914 0.026 0.000 3.608 124 V HA 0.339 4.449 4.120 -0.017 0.000 0.269 124 V C 0.869 176.975 176.094 0.020 0.000 1.245 124 V CA 0.433 62.749 62.300 0.026 0.000 1.138 124 V CB -0.077 31.763 31.823 0.028 0.000 0.841 124 V HN 0.379 nan 8.190 nan 0.000 0.451 125 G N 1.065 109.876 108.800 0.018 0.000 2.165 125 G HA2 -0.188 3.761 3.960 -0.017 0.000 0.226 125 G HA3 -0.188 3.761 3.960 -0.017 0.000 0.226 125 G C -0.071 174.837 174.900 0.013 0.000 1.035 125 G CA 0.293 45.403 45.100 0.016 0.000 0.744 125 G HN 0.662 nan 8.290 nan 0.000 0.501 126 L N 0.042 121.272 121.223 0.011 0.000 3.165 126 L HA 0.233 4.563 4.340 -0.017 0.000 0.327 126 L C 1.955 178.825 176.870 0.000 0.000 1.294 126 L CA -0.183 54.661 54.840 0.007 0.000 0.838 126 L CB 0.287 42.349 42.059 0.005 0.000 1.274 126 L HN 0.223 nan 8.230 nan 0.000 0.590 127 K N -0.208 120.195 120.400 0.004 0.000 2.211 127 K HA -0.125 4.185 4.320 -0.017 0.000 0.203 127 K C 0.787 177.391 176.600 0.007 0.000 1.050 127 K CA 1.302 57.589 56.287 -0.000 0.000 0.945 127 K CB -0.145 32.360 32.500 0.009 0.000 0.732 127 K HN 0.414 nan 8.250 nan 0.000 0.451 128 D N 1.207 121.617 120.400 0.017 0.000 2.338 128 D HA -0.058 4.571 4.640 -0.017 0.000 0.239 128 D C 0.478 176.796 176.300 0.030 0.000 1.095 128 D CA 0.231 54.249 54.000 0.029 0.000 0.888 128 D CB 0.182 40.999 40.800 0.028 0.000 0.899 128 D HN 0.103 nan 8.370 nan 0.000 0.525 129 K N -0.349 120.057 120.400 0.010 0.000 2.533 129 K HA 0.335 4.645 4.320 -0.017 0.000 0.202 129 K C 1.387 177.963 176.600 -0.041 0.000 1.096 129 K CA 0.171 56.460 56.287 0.003 0.000 1.056 129 K CB 1.091 33.594 32.500 0.004 0.000 0.890 129 K HN 0.098 nan 8.250 nan 0.000 0.552 130 A N 1.098 123.868 122.820 -0.083 0.000 1.917 130 A HA -0.192 4.118 4.320 -0.017 0.000 0.219 130 A C 1.527 178.892 177.584 -0.365 0.000 1.182 130 A CA 1.428 53.322 52.037 -0.239 0.000 0.633 130 A CB -0.517 18.287 19.000 -0.327 0.000 0.819 130 A HN 0.317 nan 8.150 nan 0.000 0.448 131 H N -1.159 117.873 119.070 -0.062 0.000 2.551 131 H HA 0.450 4.996 4.556 -0.018 0.000 0.271 131 H C 1.113 176.356 175.328 -0.141 0.000 0.984 131 H CA 0.282 56.269 56.048 -0.102 0.000 1.164 131 H CB -0.305 29.425 29.762 -0.053 0.000 1.437 131 H HN 0.542 nan 8.280 nan 0.000 0.550 132 A N 0.882 123.697 122.820 -0.008 0.000 2.406 132 A HA 0.224 4.534 4.320 -0.017 0.000 0.243 132 A C -0.695 176.833 177.584 -0.094 0.000 1.082 132 A CA 0.008 52.053 52.037 0.013 0.000 0.786 132 A CB 0.036 19.062 19.000 0.043 0.000 1.029 132 A HN 0.207 nan 8.150 nan 0.000 0.495 133 Y N 0.819 121.142 120.300 0.039 0.000 2.352 133 Y HA 0.349 4.887 4.550 -0.020 0.000 0.326 133 Y C -1.385 174.532 175.900 0.028 0.000 1.166 133 Y CA -1.559 56.562 58.100 0.034 0.000 1.182 133 Y CB 1.164 39.648 38.460 0.040 0.000 1.216 133 Y HN 0.512 nan 8.280 nan 0.000 0.474 134 P HA -0.244 nan 4.420 nan 0.000 0.217 134 P C 0.975 178.334 177.300 0.098 0.000 1.148 134 P CA 2.101 65.265 63.100 0.108 0.000 0.834 134 P CB 0.177 31.938 31.700 0.102 0.000 0.783 135 D N -0.678 119.797 120.400 0.124 0.000 2.219 135 D HA -0.125 4.504 4.640 -0.017 0.000 0.205 135 D C 1.598 177.939 176.300 0.068 0.000 0.970 135 D CA 1.696 55.744 54.000 0.080 0.000 0.851 135 D CB -1.053 39.785 40.800 0.063 0.000 0.943 135 D HN 0.256 nan 8.370 nan 0.000 0.488 136 S N -0.307 115.448 115.700 0.091 0.000 2.489 136 S HA 0.043 4.503 4.470 -0.017 0.000 0.228 136 S C 1.086 175.717 174.600 0.051 0.000 0.995 136 S CA -0.402 57.842 58.200 0.072 0.000 0.934 136 S CB -0.583 62.673 63.200 0.094 0.000 0.771 136 S HN 0.238 nan 8.310 nan 0.000 0.522 137 L N 2.999 124.250 121.223 0.047 0.000 2.350 137 L HA 0.436 4.766 4.340 -0.017 0.000 0.275 137 L C 0.800 177.682 176.870 0.020 0.000 1.099 137 L CA -0.711 54.147 54.840 0.030 0.000 0.808 137 L CB 1.280 43.355 42.059 0.026 0.000 1.149 137 L HN 0.267 nan 8.230 nan 0.000 0.442 138 S N 1.118 116.826 115.700 0.014 0.000 2.600 138 S HA 0.187 4.647 4.470 -0.017 0.000 0.265 138 S C 1.273 175.872 174.600 -0.001 0.000 1.325 138 S CA -0.189 58.015 58.200 0.006 0.000 1.002 138 S CB 1.372 64.575 63.200 0.006 0.000 0.921 138 S HN 0.787 nan 8.310 nan 0.000 0.554 139 G N 0.746 109.541 108.800 -0.009 0.000 2.440 139 G HA2 -0.039 3.910 3.960 -0.017 0.000 0.218 139 G HA3 -0.039 3.910 3.960 -0.017 0.000 0.218 139 G C 1.332 176.225 174.900 -0.012 0.000 1.154 139 G CA 0.637 45.726 45.100 -0.018 0.000 0.767 139 G HN 1.020 nan 8.290 nan 0.000 0.552 140 G N -0.064 108.732 108.800 -0.006 0.000 2.408 140 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.217 140 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.217 140 G C 1.803 176.705 174.900 0.003 0.000 1.150 140 G CA 0.970 46.069 45.100 -0.003 0.000 0.776 140 G HN 0.518 nan 8.290 nan 0.000 0.542 141 Q N 0.065 119.867 119.800 0.004 0.000 2.123 141 Q HA 0.126 4.456 4.340 -0.017 0.000 0.199 141 Q C 3.016 179.020 176.000 0.008 0.000 0.966 141 Q CA 0.960 56.768 55.803 0.008 0.000 0.845 141 Q CB -0.185 28.559 28.738 0.010 0.000 0.907 141 Q HN 0.455 nan 8.270 nan 0.000 0.439 142 A N 0.966 123.789 122.820 0.004 0.000 1.902 142 A HA -0.213 4.096 4.320 -0.017 0.000 0.217 142 A C 2.070 179.657 177.584 0.004 0.000 1.181 142 A CA 1.206 53.244 52.037 0.001 0.000 0.623 142 A CB -0.339 18.656 19.000 -0.008 0.000 0.818 142 A HN 0.210 nan 8.150 nan 0.000 0.443 143 Q N -0.412 119.391 119.800 0.004 0.000 2.167 143 Q HA -0.079 4.251 4.340 -0.017 0.000 0.202 143 Q C 2.146 178.167 176.000 0.035 0.000 0.970 143 Q CA 1.182 56.996 55.803 0.018 0.000 0.855 143 Q CB -0.326 28.419 28.738 0.013 0.000 0.911 143 Q HN 0.686 nan 8.270 nan 0.000 0.438 144 R N -0.272 120.243 120.500 0.026 0.000 2.148 144 R HA -0.037 4.292 4.340 -0.017 0.000 0.227 144 R C 2.236 178.554 176.300 0.030 0.000 1.103 144 R CA 0.794 56.914 56.100 0.033 0.000 0.983 144 R CB 0.027 30.340 30.300 0.023 0.000 0.874 144 R HN 0.055 nan 8.270 nan 0.000 0.451 145 V N 0.510 120.436 119.914 0.019 0.000 2.488 145 V HA -0.122 3.987 4.120 -0.017 0.000 0.246 145 V C 2.387 178.490 176.094 0.014 0.000 1.046 145 V CA 1.647 63.954 62.300 0.012 0.000 1.053 145 V CB -0.468 31.357 31.823 0.003 0.000 0.679 145 V HN 0.331 nan 8.190 nan 0.000 0.458 146 A N 0.429 123.259 122.820 0.017 0.000 1.883 146 A HA -0.217 4.093 4.320 -0.017 0.000 0.217 146 A C 2.183 179.777 177.584 0.016 0.000 1.186 146 A CA 2.117 54.164 52.037 0.017 0.000 0.624 146 A CB -0.564 18.453 19.000 0.029 0.000 0.822 146 A HN 0.496 nan 8.150 nan 0.000 0.444 147 I N -0.269 120.329 120.570 0.046 0.000 2.142 147 I HA -0.303 3.857 4.170 -0.017 0.000 0.240 147 I C 3.011 179.147 176.117 0.032 0.000 1.078 147 I CA 1.211 62.550 61.300 0.065 0.000 1.343 147 I CB -0.437 37.654 38.000 0.151 0.000 1.046 147 I HN 0.351 nan 8.210 nan 0.000 0.405 148 A N 0.617 123.457 122.820 0.032 0.000 1.948 148 A HA -0.255 4.055 4.320 -0.017 0.000 0.220 148 A C 2.408 179.994 177.584 0.004 0.000 1.177 148 A CA 1.715 53.764 52.037 0.020 0.000 0.636 148 A CB -0.683 18.327 19.000 0.017 0.000 0.815 148 A HN 0.328 nan 8.150 nan 0.000 0.449 149 R N -0.853 119.648 120.500 0.001 0.000 2.080 149 R HA -0.165 4.165 4.340 -0.017 0.000 0.236 149 R C 2.528 178.814 176.300 -0.023 0.000 1.137 149 R CA 1.474 57.573 56.100 -0.003 0.000 0.943 149 R CB -0.507 29.798 30.300 0.009 0.000 0.846 149 R HN 0.544 nan 8.270 nan 0.000 0.431 150 A N 0.978 123.776 122.820 -0.037 0.000 1.898 150 A HA -0.085 4.224 4.320 -0.017 0.000 0.216 150 A C 2.167 179.712 177.584 -0.066 0.000 1.181 150 A CA 0.991 52.987 52.037 -0.070 0.000 0.620 150 A CB -0.452 18.472 19.000 -0.127 0.000 0.819 150 A HN 0.195 nan 8.150 nan 0.000 0.442 151 L N -0.727 120.473 121.223 -0.038 0.000 2.275 151 L HA -0.149 4.180 4.340 -0.017 0.000 0.215 151 L C 2.897 179.749 176.870 -0.029 0.000 1.119 151 L CA 0.691 55.519 54.840 -0.019 0.000 0.790 151 L CB -0.432 41.636 42.059 0.016 0.000 0.919 151 L HN 0.450 nan 8.230 nan 0.000 0.443 152 A N -0.493 122.298 122.820 -0.048 0.000 2.015 152 A HA -0.140 4.170 4.320 -0.017 0.000 0.219 152 A C 2.155 179.621 177.584 -0.196 0.000 1.163 152 A CA 1.039 53.026 52.037 -0.083 0.000 0.646 152 A CB -0.241 18.714 19.000 -0.076 0.000 0.806 152 A HN 0.265 nan 8.150 nan 0.000 0.448 153 M N 0.772 120.268 119.600 -0.173 0.000 2.686 153 M HA -0.030 4.439 4.480 -0.017 0.000 0.246 153 M C 0.251 176.463 176.300 -0.146 0.000 1.096 153 M CA 0.626 55.801 55.300 -0.209 0.000 1.076 153 M CB -1.323 31.190 32.600 -0.145 0.000 1.504 153 M HN 0.739 nan 8.290 nan 0.000 0.524 154 E N 1.085 121.234 120.200 -0.086 0.000 2.173 154 E HA -0.179 4.161 4.350 -0.017 0.000 0.160 154 E C -2.287 174.299 176.600 -0.022 0.000 1.581 154 E CA -0.109 56.278 56.400 -0.021 0.000 0.618 154 E CB -1.796 27.925 29.700 0.035 0.000 1.049 154 E HN 0.293 nan 8.360 nan 0.000 0.311 155 P HA 0.111 nan 4.420 nan 0.000 0.276 155 P C 0.360 177.651 177.300 -0.016 0.000 1.261 155 P CA -0.516 62.562 63.100 -0.036 0.000 0.800 155 P CB 0.936 32.599 31.700 -0.062 0.000 1.066 156 K N -0.058 120.333 120.400 -0.015 0.000 2.284 156 K HA 0.262 4.572 4.320 -0.017 0.000 0.198 156 K C 0.803 177.400 176.600 -0.005 0.000 1.048 156 K CA 0.562 56.848 56.287 -0.002 0.000 0.987 156 K CB -0.016 32.485 32.500 0.002 0.000 0.800 156 K HN 0.493 nan 8.250 nan 0.000 0.486 157 I N 1.075 121.630 120.570 -0.026 0.000 2.608 157 I HA 0.282 4.442 4.170 -0.017 0.000 0.295 157 I C -0.459 175.612 176.117 -0.076 0.000 1.049 157 I CA -0.693 60.585 61.300 -0.036 0.000 1.063 157 I CB 1.950 39.920 38.000 -0.050 0.000 1.248 157 I HN -0.243 nan 8.210 nan 0.000 0.424 158 M N 6.390 125.947 119.600 -0.070 0.000 2.125 158 M HA 0.488 4.958 4.480 -0.017 0.000 0.321 158 M C -0.901 175.241 176.300 -0.264 0.000 0.983 158 M CA -0.441 54.736 55.300 -0.204 0.000 0.934 158 M CB 1.639 34.164 32.600 -0.125 0.000 1.542 158 M HN 0.392 nan 8.290 nan 0.000 0.424 159 L N 3.726 124.701 121.223 -0.414 0.000 2.307 159 L HA 0.565 4.895 4.340 -0.017 0.000 0.282 159 L C -1.034 175.477 176.870 -0.597 0.000 1.051 159 L CA -0.351 54.271 54.840 -0.364 0.000 0.804 159 L CB 0.722 42.581 42.059 -0.333 0.000 1.197 159 L HN 0.482 nan 8.230 nan 0.000 0.431 160 F N 0.963 120.808 119.950 -0.175 0.000 2.499 160 F HA 0.250 4.768 4.527 -0.016 0.000 0.333 160 F C -0.036 175.666 175.800 -0.164 0.000 1.138 160 F CA -0.737 57.157 58.000 -0.177 0.000 0.945 160 F CB 1.573 40.488 39.000 -0.142 0.000 1.181 160 F HN 0.349 nan 8.300 nan 0.000 0.435 161 D N 4.387 124.757 120.400 -0.051 0.000 2.473 161 D HA 0.152 4.782 4.640 -0.017 0.000 0.226 161 D C -0.063 176.267 176.300 0.051 0.000 1.089 161 D CA -0.012 53.979 54.000 -0.015 0.000 0.883 161 D CB 0.327 41.092 40.800 -0.058 0.000 1.029 161 D HN 0.663 nan 8.370 nan 0.000 0.517 162 E N 2.446 122.681 120.200 0.058 0.000 2.183 162 E HA -0.189 4.150 4.350 -0.017 0.000 0.196 162 E C -1.595 175.034 176.600 0.047 0.000 1.364 162 E CA -0.040 56.401 56.400 0.067 0.000 0.700 162 E CB -0.405 29.371 29.700 0.127 0.000 1.106 162 E HN 0.509 nan 8.360 nan 0.000 0.347 163 P HA -0.173 nan 4.420 nan 0.000 0.225 163 P C 1.168 178.465 177.300 -0.004 0.000 1.148 163 P CA 1.671 64.794 63.100 0.038 0.000 0.779 163 P CB 0.104 31.856 31.700 0.087 0.000 0.780 164 T N -6.060 108.476 114.554 -0.030 0.000 3.044 164 T HA 0.237 4.576 4.350 -0.017 0.000 0.260 164 T C 1.718 176.415 174.700 -0.004 0.000 1.019 164 T CA 0.045 62.128 62.100 -0.029 0.000 0.921 164 T CB -0.678 68.156 68.868 -0.057 0.000 1.053 164 T HN -0.158 nan 8.240 nan 0.000 0.533 165 S N 1.513 117.222 115.700 0.015 0.000 2.383 165 S HA 0.166 4.625 4.470 -0.017 0.000 0.227 165 S C 2.271 176.872 174.600 0.001 0.000 1.026 165 S CA 1.022 59.238 58.200 0.025 0.000 0.981 165 S CB -0.451 62.785 63.200 0.059 0.000 0.818 165 S HN 0.785 nan 8.310 nan 0.000 0.472 166 A N 0.455 123.268 122.820 -0.013 0.000 2.218 166 A HA 0.345 4.655 4.320 -0.017 0.000 0.209 166 A C 0.654 178.218 177.584 -0.033 0.000 1.168 166 A CA 0.085 52.102 52.037 -0.034 0.000 0.804 166 A CB -0.172 18.787 19.000 -0.068 0.000 0.834 166 A HN 0.385 nan 8.150 nan 0.000 0.482 167 L N 0.514 121.723 121.223 -0.023 0.000 2.399 167 L HA 0.278 4.608 4.340 -0.017 0.000 0.266 167 L C -0.441 176.422 176.870 -0.010 0.000 1.114 167 L CA -1.063 53.765 54.840 -0.019 0.000 0.804 167 L CB 0.464 42.513 42.059 -0.016 0.000 1.146 167 L HN 0.091 nan 8.230 nan 0.000 0.451 168 D N 2.889 123.284 120.400 -0.010 0.000 2.423 168 D HA 0.036 4.665 4.640 -0.017 0.000 0.238 168 D C -1.326 174.974 176.300 0.001 0.000 1.142 168 D CA -1.159 52.838 54.000 -0.005 0.000 0.884 168 D CB 1.069 41.865 40.800 -0.006 0.000 1.199 168 D HN 0.334 nan 8.370 nan 0.000 0.438 169 P HA -0.191 nan 4.420 nan 0.000 0.217 169 P C 0.912 178.216 177.300 0.007 0.000 1.148 169 P CA 1.288 64.394 63.100 0.010 0.000 0.828 169 P CB 0.104 31.806 31.700 0.005 0.000 0.783 170 E N -1.143 119.058 120.200 0.002 0.000 2.418 170 E HA -0.056 4.283 4.350 -0.017 0.000 0.197 170 E C 1.651 178.252 176.600 0.003 0.000 1.026 170 E CA 0.660 57.061 56.400 0.002 0.000 0.862 170 E CB -0.445 29.255 29.700 -0.001 0.000 0.799 170 E HN 0.163 nan 8.360 nan 0.000 0.518 171 M N 0.391 119.992 119.600 0.002 0.000 2.337 171 M HA 0.122 4.591 4.480 -0.017 0.000 0.256 171 M C 1.752 178.052 176.300 -0.001 0.000 1.075 171 M CA 0.163 55.463 55.300 0.000 0.000 1.024 171 M CB 0.750 33.348 32.600 -0.004 0.000 1.429 171 M HN 0.060 nan 8.290 nan 0.000 0.497 172 V N 0.704 120.620 119.914 0.004 0.000 2.244 172 V HA -0.129 3.981 4.120 -0.017 0.000 0.244 172 V C 2.575 178.669 176.094 -0.001 0.000 1.042 172 V CA 2.422 64.723 62.300 0.001 0.000 1.006 172 V CB -1.401 30.435 31.823 0.021 0.000 0.641 172 V HN 0.536 nan 8.190 nan 0.000 0.446 173 G N -1.190 107.621 108.800 0.017 0.000 2.470 173 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.220 173 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.220 173 G C 1.448 176.359 174.900 0.017 0.000 1.121 173 G CA 0.870 45.986 45.100 0.027 0.000 0.766 173 G HN 0.567 nan 8.290 nan 0.000 0.553 174 E N -0.383 119.822 120.200 0.009 0.000 2.049 174 E HA -0.141 4.198 4.350 -0.017 0.000 0.198 174 E C 2.634 179.234 176.600 0.000 0.000 1.007 174 E CA 1.438 57.842 56.400 0.007 0.000 0.809 174 E CB -0.040 29.662 29.700 0.004 0.000 0.749 174 E HN 0.313 nan 8.360 nan 0.000 0.450 175 V N 0.778 120.682 119.914 -0.016 0.000 2.488 175 V HA -0.176 3.934 4.120 -0.017 0.000 0.246 175 V C 2.255 178.302 176.094 -0.079 0.000 1.046 175 V CA 1.021 63.298 62.300 -0.038 0.000 1.053 175 V CB -0.309 31.484 31.823 -0.049 0.000 0.679 175 V HN 0.300 nan 8.190 nan 0.000 0.458 176 L N 1.048 122.225 121.223 -0.077 0.000 2.131 176 L HA -0.155 4.174 4.340 -0.017 0.000 0.210 176 L C 2.668 179.582 176.870 0.072 0.000 1.092 176 L CA 1.832 56.639 54.840 -0.056 0.000 0.759 176 L CB -0.693 41.380 42.059 0.025 0.000 0.903 176 L HN 0.562 nan 8.230 nan 0.000 0.435 177 S N -1.225 114.504 115.700 0.049 0.000 2.428 177 S HA -0.077 4.382 4.470 -0.017 0.000 0.230 177 S C 1.865 176.491 174.600 0.044 0.000 1.014 177 S CA 0.700 58.933 58.200 0.055 0.000 0.957 177 S CB -0.494 62.729 63.200 0.038 0.000 0.784 177 S HN 0.166 nan 8.310 nan 0.000 0.499 178 V N 2.112 122.041 119.914 0.026 0.000 2.379 178 V HA -0.088 4.022 4.120 -0.017 0.000 0.245 178 V C 2.596 178.709 176.094 0.032 0.000 1.044 178 V CA 2.064 64.383 62.300 0.031 0.000 1.036 178 V CB -0.775 31.068 31.823 0.033 0.000 0.664 178 V HN 0.445 nan 8.190 nan 0.000 0.453 179 M N -0.413 119.173 119.600 -0.024 0.000 2.117 179 M HA -0.195 4.275 4.480 -0.017 0.000 0.262 179 M C 2.281 178.642 176.300 0.103 0.000 1.065 179 M CA 1.857 57.108 55.300 -0.082 0.000 1.114 179 M CB -0.457 31.903 32.600 -0.399 0.000 1.361 179 M HN 0.150 nan 8.290 nan 0.000 0.408 180 K N 0.365 120.868 120.400 0.172 0.000 2.032 180 K HA -0.242 4.068 4.320 -0.017 0.000 0.209 180 K C 2.137 178.762 176.600 0.042 0.000 1.048 180 K CA 1.656 58.003 56.287 0.100 0.000 0.927 180 K CB -0.171 32.380 32.500 0.086 0.000 0.712 180 K HN 0.319 nan 8.250 nan 0.000 0.441 181 Q N 0.252 120.080 119.800 0.047 0.000 2.124 181 Q HA -0.197 4.133 4.340 -0.017 0.000 0.202 181 Q C 2.031 178.058 176.000 0.045 0.000 0.977 181 Q CA 1.336 57.162 55.803 0.038 0.000 0.850 181 Q CB -0.048 28.713 28.738 0.038 0.000 0.901 181 Q HN 0.289 nan 8.270 nan 0.000 0.429 182 L N 0.585 121.846 121.223 0.063 0.000 2.093 182 L HA -0.059 4.271 4.340 -0.017 0.000 0.208 182 L C 2.243 179.157 176.870 0.073 0.000 1.085 182 L CA 1.952 56.842 54.840 0.082 0.000 0.755 182 L CB -0.775 41.362 42.059 0.130 0.000 0.904 182 L HN 0.259 nan 8.230 nan 0.000 0.435 183 A N -0.608 122.248 122.820 0.059 0.000 1.898 183 A HA -0.197 4.113 4.320 -0.017 0.000 0.216 183 A C 1.949 179.544 177.584 0.018 0.000 1.181 183 A CA 1.683 53.741 52.037 0.034 0.000 0.620 183 A CB -0.721 18.275 19.000 -0.007 0.000 0.819 183 A HN 0.541 nan 8.150 nan 0.000 0.442 184 N N 0.388 119.095 118.700 0.012 0.000 2.519 184 N HA -0.087 4.643 4.740 -0.017 0.000 0.186 184 N C 0.666 176.186 175.510 0.017 0.000 1.062 184 N CA 1.057 54.112 53.050 0.008 0.000 0.910 184 N CB -0.198 38.294 38.487 0.007 0.000 0.958 184 N HN 0.694 nan 8.380 nan 0.000 0.445 185 E N -0.859 119.358 120.200 0.027 0.000 2.499 185 E HA 0.265 4.604 4.350 -0.017 0.000 0.199 185 E C 0.394 177.013 176.600 0.032 0.000 1.016 185 E CA -0.219 56.199 56.400 0.030 0.000 0.933 185 E CB 0.296 30.018 29.700 0.037 0.000 1.050 185 E HN 0.211 nan 8.360 nan 0.000 0.462 186 G N 2.384 111.202 108.800 0.029 0.000 2.198 186 G HA2 -0.316 3.634 3.960 -0.017 0.000 0.257 186 G HA3 -0.316 3.634 3.960 -0.017 0.000 0.257 186 G C 0.023 174.945 174.900 0.037 0.000 1.042 186 G CA 0.467 45.585 45.100 0.029 0.000 0.791 186 G HN 0.203 nan 8.290 nan 0.000 0.502 187 M N 1.811 121.441 119.600 0.050 0.000 2.146 187 M HA 0.576 5.046 4.480 -0.017 0.000 0.357 187 M C 0.734 177.073 176.300 0.065 0.000 1.261 187 M CA -0.253 55.084 55.300 0.062 0.000 1.106 187 M CB 0.639 33.291 32.600 0.087 0.000 1.612 187 M HN 0.101 nan 8.290 nan 0.000 0.470 188 T N 7.823 122.408 114.554 0.052 0.000 2.761 188 T HA 0.361 4.701 4.350 -0.017 0.000 0.287 188 T C -0.195 174.547 174.700 0.071 0.000 0.931 188 T CA 0.294 62.424 62.100 0.050 0.000 1.164 188 T CB -0.545 68.340 68.868 0.029 0.000 0.876 188 T HN 0.674 nan 8.240 nan 0.000 0.534 189 M N 3.243 122.903 119.600 0.100 0.000 2.393 189 M HA 0.474 4.943 4.480 -0.017 0.000 0.316 189 M C -0.923 175.459 176.300 0.136 0.000 1.087 189 M CA -0.915 54.485 55.300 0.167 0.000 0.937 189 M CB 2.461 35.214 32.600 0.255 0.000 1.668 189 M HN 0.202 nan 8.290 nan 0.000 0.438 190 V N 3.802 123.791 119.914 0.125 0.000 2.378 190 V HA 0.485 4.595 4.120 -0.017 0.000 0.288 190 V C -0.637 175.556 176.094 0.166 0.000 1.016 190 V CA -0.748 61.612 62.300 0.099 0.000 0.840 190 V CB 1.578 33.397 31.823 -0.008 0.000 0.994 190 V HN 0.621 nan 8.190 nan 0.000 0.431 191 V N 5.825 125.846 119.914 0.179 0.000 2.350 191 V HA 0.373 4.483 4.120 -0.017 0.000 0.285 191 V C -0.015 176.136 176.094 0.095 0.000 1.014 191 V CA -0.629 61.771 62.300 0.166 0.000 0.831 191 V CB 1.921 33.822 31.823 0.130 0.000 1.000 191 V HN 0.612 nan 8.190 nan 0.000 0.433 192 V N 4.695 124.646 119.914 0.062 0.000 2.432 192 V HA 0.585 4.695 4.120 -0.017 0.000 0.271 192 V C 0.387 176.472 176.094 -0.016 0.000 1.046 192 V CA 0.396 62.709 62.300 0.022 0.000 0.945 192 V CB 1.351 33.190 31.823 0.026 0.000 0.992 192 V HN 0.976 nan 8.190 nan 0.000 0.471 193 T N 2.850 117.367 114.554 -0.061 0.000 2.853 193 T HA 0.406 4.746 4.350 -0.017 0.000 0.311 193 T C 0.041 174.644 174.700 -0.161 0.000 1.307 193 T CA -0.485 61.573 62.100 -0.070 0.000 1.019 193 T CB 1.425 70.247 68.868 -0.077 0.000 1.264 193 T HN 0.757 nan 8.240 nan 0.000 0.497 194 H N 0.822 119.906 119.070 0.023 0.000 2.755 194 H HA 0.244 4.789 4.556 -0.018 0.000 0.273 194 H C -0.109 175.105 175.328 -0.189 0.000 1.055 194 H CA -0.140 55.917 56.048 0.016 0.000 1.191 194 H CB 0.860 30.657 29.762 0.059 0.000 1.536 194 H HN 0.432 nan 8.280 nan 0.000 0.529 195 E N 1.985 122.117 120.200 -0.114 0.000 1.932 195 E HA 0.033 4.372 4.350 -0.017 0.000 0.275 195 E C 0.942 177.275 176.600 -0.444 0.000 1.159 195 E CA -0.149 56.065 56.400 -0.310 0.000 0.905 195 E CB 0.856 30.517 29.700 -0.065 0.000 1.059 195 E HN 0.237 nan 8.360 nan 0.000 0.400 196 M N 0.811 119.721 119.600 -1.149 0.000 2.419 196 M HA 0.001 4.471 4.480 -0.017 0.000 0.264 196 M C 1.863 177.895 176.300 -0.446 0.000 1.082 196 M CA 0.660 55.464 55.300 -0.827 0.000 1.119 196 M CB -1.010 30.929 32.600 -1.102 0.000 1.398 196 M HN 0.435 nan 8.290 nan 0.000 0.453 197 G N -0.616 108.081 108.800 -0.171 0.000 2.422 197 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.218 197 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.218 197 G C 1.509 176.470 174.900 0.102 0.000 1.140 197 G CA 0.203 45.395 45.100 0.154 0.000 0.775 197 G HN 0.408 nan 8.290 nan 0.000 0.545 198 F N 2.333 122.265 119.950 -0.029 0.000 2.084 198 F HA 0.117 4.634 4.527 -0.016 0.000 0.296 198 F C 2.789 178.587 175.800 -0.004 0.000 1.111 198 F CA 1.409 59.394 58.000 -0.025 0.000 1.224 198 F CB -0.323 38.644 39.000 -0.054 0.000 0.991 198 F HN 0.220 nan 8.300 nan 0.000 0.471 199 A N 1.054 123.968 122.820 0.156 0.000 1.873 199 A HA -0.302 4.008 4.320 -0.017 0.000 0.218 199 A C 2.416 180.060 177.584 0.099 0.000 1.193 199 A CA 2.263 54.399 52.037 0.165 0.000 0.629 199 A CB -1.117 18.121 19.000 0.397 0.000 0.826 199 A HN 0.535 nan 8.150 nan 0.000 0.447 200 R N -0.470 120.114 120.500 0.140 0.000 2.081 200 R HA -0.157 4.173 4.340 -0.017 0.000 0.235 200 R C 2.216 178.514 176.300 -0.003 0.000 1.131 200 R CA 1.796 57.973 56.100 0.129 0.000 0.960 200 R CB -0.310 30.049 30.300 0.098 0.000 0.856 200 R HN 0.718 nan 8.270 nan 0.000 0.436 201 E N -0.519 119.636 120.200 -0.075 0.000 2.106 201 E HA -0.118 4.222 4.350 -0.017 0.000 0.192 201 E C 1.410 177.892 176.600 -0.198 0.000 0.984 201 E CA 1.445 57.777 56.400 -0.114 0.000 0.806 201 E CB 0.377 30.015 29.700 -0.103 0.000 0.750 201 E HN 0.281 nan 8.360 nan 0.000 0.458 202 V N -0.581 119.112 119.914 -0.369 0.000 3.090 202 V HA 0.218 4.327 4.120 -0.017 0.000 0.237 202 V C 1.218 177.129 176.094 -0.304 0.000 1.209 202 V CA 0.414 62.440 62.300 -0.457 0.000 1.209 202 V CB 0.479 31.699 31.823 -1.005 0.000 0.971 202 V HN 0.233 nan 8.190 nan 0.000 0.477 203 G N 0.397 109.041 108.800 -0.261 0.000 2.441 203 G HA2 0.190 4.139 3.960 -0.017 0.000 0.243 203 G HA3 0.190 4.139 3.960 -0.017 0.000 0.243 203 G C 0.156 175.023 174.900 -0.055 0.000 1.281 203 G CA -0.023 45.014 45.100 -0.104 0.000 0.854 203 G HN 0.231 nan 8.290 nan 0.000 0.560 204 D N 0.944 121.326 120.400 -0.030 0.000 2.183 204 D HA 0.037 4.667 4.640 -0.017 0.000 0.205 204 D C 1.162 177.453 176.300 -0.016 0.000 0.962 204 D CA 0.979 54.968 54.000 -0.019 0.000 0.849 204 D CB 0.437 41.232 40.800 -0.008 0.000 0.978 204 D HN 0.337 nan 8.370 nan 0.000 0.488 205 R N -0.455 120.037 120.500 -0.012 0.000 2.771 205 R HA 0.572 4.901 4.340 -0.017 0.000 0.274 205 R C -1.268 175.014 176.300 -0.029 0.000 0.987 205 R CA -0.645 55.440 56.100 -0.025 0.000 0.908 205 R CB 3.077 33.367 30.300 -0.017 0.000 1.213 205 R HN -0.248 nan 8.270 nan 0.000 0.468 206 V N 3.784 123.654 119.914 -0.074 0.000 2.495 206 V HA 0.453 4.563 4.120 -0.017 0.000 0.298 206 V C -0.584 175.465 176.094 -0.075 0.000 1.031 206 V CA -0.786 61.459 62.300 -0.090 0.000 0.871 206 V CB 1.622 33.292 31.823 -0.255 0.000 0.988 206 V HN 0.485 nan 8.190 nan 0.000 0.432 207 L N 5.095 126.294 121.223 -0.040 0.000 2.287 207 L HA 0.527 4.857 4.340 -0.017 0.000 0.287 207 L C -0.648 176.206 176.870 -0.027 0.000 1.022 207 L CA -0.380 54.429 54.840 -0.051 0.000 0.814 207 L CB 1.239 43.246 42.059 -0.087 0.000 1.217 207 L HN 0.590 nan 8.230 nan 0.000 0.420 208 F N 5.099 124.949 119.950 -0.167 0.000 2.413 208 F HA 0.478 4.994 4.527 -0.017 0.000 0.359 208 F C -0.145 175.525 175.800 -0.217 0.000 1.122 208 F CA -0.559 57.322 58.000 -0.198 0.000 1.160 208 F CB 0.641 39.540 39.000 -0.167 0.000 1.146 208 F HN 0.406 nan 8.300 nan 0.000 0.514 209 M N 5.645 124.782 119.600 -0.772 0.000 2.264 209 M HA 0.284 4.753 4.480 -0.017 0.000 0.352 209 M C -1.179 174.514 176.300 -1.012 0.000 1.173 209 M CA -0.364 54.488 55.300 -0.746 0.000 1.075 209 M CB 1.436 33.776 32.600 -0.434 0.000 1.621 209 M HN 0.524 nan 8.290 nan 0.000 0.457 210 D N 1.073 121.020 120.400 -0.754 0.000 2.977 210 D HA 0.323 4.953 4.640 -0.017 0.000 0.220 210 D C 0.347 176.509 176.300 -0.230 0.000 1.267 210 D CA 0.443 54.133 54.000 -0.516 0.000 0.884 210 D CB 1.733 42.197 40.800 -0.561 0.000 1.667 210 D HN 0.848 nan 8.370 nan 0.000 0.536 211 G N 2.064 110.775 108.800 -0.148 0.000 2.258 211 G HA2 -0.023 3.927 3.960 -0.017 0.000 0.274 211 G HA3 -0.023 3.927 3.960 -0.017 0.000 0.274 211 G C 1.070 175.856 174.900 -0.190 0.000 1.021 211 G CA 1.158 46.206 45.100 -0.087 0.000 0.798 211 G HN 1.611 nan 8.290 nan 0.000 0.507 212 G N -3.053 105.588 108.800 -0.265 0.000 2.176 212 G HA2 -0.165 3.784 3.960 -0.017 0.000 0.232 212 G HA3 -0.165 3.784 3.960 -0.017 0.000 0.232 212 G C 0.170 174.733 174.900 -0.561 0.000 0.986 212 G CA 0.613 45.469 45.100 -0.406 0.000 0.643 212 G HN 1.240 nan 8.290 nan 0.000 0.522 213 Y N -0.221 119.946 120.300 -0.221 0.000 2.549 213 Y HA 0.717 5.257 4.550 -0.016 0.000 0.339 213 Y C 0.874 176.576 175.900 -0.330 0.000 1.053 213 Y CA -1.386 56.569 58.100 -0.242 0.000 1.105 213 Y CB 1.187 39.529 38.460 -0.197 0.000 1.258 213 Y HN 0.067 nan 8.280 nan 0.000 0.478 214 I N 3.202 123.697 120.570 -0.124 0.000 2.322 214 I HA 0.127 4.287 4.170 -0.017 0.000 0.292 214 I C 0.519 176.541 176.117 -0.158 0.000 1.060 214 I CA 0.476 61.650 61.300 -0.211 0.000 1.309 214 I CB 0.532 38.403 38.000 -0.215 0.000 1.415 214 I HN 0.702 nan 8.210 nan 0.000 0.492 215 I N 4.420 124.861 120.570 -0.215 0.000 2.731 215 I HA 0.096 4.256 4.170 -0.017 0.000 0.260 215 I C 0.939 177.005 176.117 -0.084 0.000 1.138 215 I CA 0.777 61.956 61.300 -0.203 0.000 1.461 215 I CB 0.369 38.180 38.000 -0.316 0.000 1.128 215 I HN 0.607 nan 8.210 nan 0.000 0.438 216 E N 0.538 120.768 120.200 0.050 0.000 2.390 216 E HA 0.345 4.685 4.350 -0.017 0.000 0.277 216 E C -1.410 175.208 176.600 0.029 0.000 0.939 216 E CA -0.578 55.856 56.400 0.056 0.000 0.769 216 E CB 1.942 31.698 29.700 0.094 0.000 1.251 216 E HN 0.213 nan 8.360 nan 0.000 0.450 217 E N 1.546 121.738 120.200 -0.012 0.000 2.445 217 E HA 0.814 5.154 4.350 -0.017 0.000 0.279 217 E C -0.353 176.218 176.600 -0.049 0.000 1.018 217 E CA -0.909 55.467 56.400 -0.040 0.000 0.816 217 E CB 2.097 31.768 29.700 -0.047 0.000 1.356 217 E HN 0.725 nan 8.360 nan 0.000 0.462 218 G N 0.370 109.132 108.800 -0.063 0.000 2.369 218 G HA2 0.078 4.028 3.960 -0.017 0.000 0.295 218 G HA3 0.078 4.028 3.960 -0.017 0.000 0.295 218 G C -1.373 173.482 174.900 -0.074 0.000 1.298 218 G CA -1.046 44.021 45.100 -0.056 0.000 0.940 218 G HN 0.400 nan 8.290 nan 0.000 0.536 219 K N 0.627 120.996 120.400 -0.053 0.000 2.561 219 K HA 0.058 4.368 4.320 -0.017 0.000 0.280 219 K C -1.576 174.975 176.600 -0.081 0.000 0.975 219 K CA -0.254 56.005 56.287 -0.047 0.000 1.024 219 K CB 0.923 33.409 32.500 -0.023 0.000 0.883 219 K HN 0.103 nan 8.250 nan 0.000 0.496 220 P HA -0.204 nan 4.420 nan 0.000 0.214 220 P C 1.294 178.623 177.300 0.047 0.000 1.163 220 P CA 1.316 64.383 63.100 -0.056 0.000 0.889 220 P CB 0.191 31.962 31.700 0.120 0.000 0.790 221 E N -0.642 119.607 120.200 0.082 0.000 2.049 221 E HA -0.235 4.105 4.350 -0.017 0.000 0.198 221 E C 1.711 178.343 176.600 0.054 0.000 1.007 221 E CA 1.431 57.888 56.400 0.094 0.000 0.809 221 E CB -0.385 29.349 29.700 0.057 0.000 0.749 221 E HN 0.183 nan 8.360 nan 0.000 0.450 222 D N 0.493 120.895 120.400 0.003 0.000 2.104 222 D HA -0.177 4.452 4.640 -0.017 0.000 0.194 222 D C 1.917 178.192 176.300 -0.041 0.000 0.994 222 D CA 0.649 54.640 54.000 -0.015 0.000 0.830 222 D CB -0.223 40.561 40.800 -0.026 0.000 0.959 222 D HN 0.201 nan 8.370 nan 0.000 0.452 223 L N -0.112 121.037 121.223 -0.124 0.000 2.044 223 L HA -0.112 4.217 4.340 -0.017 0.000 0.205 223 L C 2.133 178.899 176.870 -0.173 0.000 1.075 223 L CA 1.350 56.061 54.840 -0.216 0.000 0.747 223 L CB -0.576 41.245 42.059 -0.397 0.000 0.903 223 L HN -0.100 nan 8.230 nan 0.000 0.435 224 F N 0.699 120.654 119.950 0.009 0.000 2.149 224 F HA -0.111 4.405 4.527 -0.018 0.000 0.294 224 F C 2.478 178.282 175.800 0.006 0.000 1.095 224 F CA 1.031 59.036 58.000 0.009 0.000 1.276 224 F CB -0.678 38.334 39.000 0.020 0.000 1.023 224 F HN 0.159 nan 8.300 nan 0.000 0.480 225 D N -0.085 120.430 120.400 0.191 0.000 2.137 225 D HA -0.036 4.594 4.640 -0.017 0.000 0.202 225 D C 0.983 177.322 176.300 0.064 0.000 0.970 225 D CA 0.874 54.940 54.000 0.110 0.000 0.837 225 D CB -0.127 40.725 40.800 0.086 0.000 0.981 225 D HN 0.306 nan 8.370 nan 0.000 0.475 226 R N 0.828 121.355 120.500 0.044 0.000 2.748 226 R HA 0.344 4.673 4.340 -0.017 0.000 0.283 226 R C -2.871 173.434 176.300 0.008 0.000 1.507 226 R CA -1.393 54.720 56.100 0.023 0.000 1.666 226 R CB 0.766 31.075 30.300 0.016 0.000 1.237 226 R HN -0.072 nan 8.270 nan 0.000 0.633 227 P HA 0.079 nan 4.420 nan 0.000 0.271 227 P C -0.439 176.864 177.300 0.005 0.000 1.218 227 P CA -0.116 62.979 63.100 -0.010 0.000 0.780 227 P CB 1.478 33.165 31.700 -0.022 0.000 0.901 228 Q N -0.137 119.675 119.800 0.021 0.000 2.402 228 Q HA 0.080 4.410 4.340 -0.017 0.000 0.231 228 Q C 0.345 176.371 176.000 0.043 0.000 0.888 228 Q CA 0.727 56.546 55.803 0.027 0.000 0.938 228 Q CB -0.183 28.573 28.738 0.029 0.000 1.086 228 Q HN 0.616 nan 8.270 nan 0.000 0.543 229 H N 0.411 119.472 119.070 -0.015 0.000 2.473 229 H HA 0.124 4.670 4.556 -0.017 0.000 0.327 229 H C 0.717 176.043 175.328 -0.003 0.000 1.105 229 H CA -0.283 55.768 56.048 0.005 0.000 1.280 229 H CB 1.003 30.791 29.762 0.043 0.000 1.450 229 H HN -0.004 nan 8.280 nan 0.000 0.492 230 E N 3.864 124.046 120.200 -0.030 0.000 2.086 230 E HA -0.267 4.072 4.350 -0.017 0.000 0.200 230 E C 1.915 178.623 176.600 0.180 0.000 1.012 230 E CA 1.342 57.774 56.400 0.054 0.000 0.812 230 E CB -0.038 29.654 29.700 -0.014 0.000 0.743 230 E HN 0.694 nan 8.360 nan 0.000 0.453 231 R N -0.046 120.704 120.500 0.416 0.000 2.096 231 R HA -0.084 4.245 4.340 -0.017 0.000 0.235 231 R C 2.521 178.855 176.300 0.057 0.000 1.127 231 R CA 1.784 58.092 56.100 0.346 0.000 0.968 231 R CB -0.291 30.285 30.300 0.461 0.000 0.861 231 R HN 0.187 nan 8.270 nan 0.000 0.440 232 T N 0.822 115.249 114.554 -0.211 0.000 2.708 232 T HA -0.139 4.201 4.350 -0.017 0.000 0.266 232 T C 1.595 176.128 174.700 -0.279 0.000 1.037 232 T CA 1.300 62.934 62.100 -0.776 0.000 1.146 232 T CB -0.104 68.475 68.868 -0.482 0.000 0.865 232 T HN 0.266 nan 8.240 nan 0.000 0.435 233 K N 1.430 121.781 120.400 -0.082 0.000 2.032 233 K HA -0.035 4.275 4.320 -0.017 0.000 0.209 233 K C 2.748 179.356 176.600 0.013 0.000 1.048 233 K CA 1.329 57.607 56.287 -0.015 0.000 0.927 233 K CB -0.439 32.066 32.500 0.008 0.000 0.712 233 K HN 0.316 nan 8.250 nan 0.000 0.441 234 A N 1.038 123.888 122.820 0.050 0.000 1.908 234 A HA -0.199 4.111 4.320 -0.017 0.000 0.218 234 A C 2.053 179.707 177.584 0.117 0.000 1.181 234 A CA 1.418 53.508 52.037 0.088 0.000 0.627 234 A CB -0.760 18.318 19.000 0.130 0.000 0.818 234 A HN 0.407 nan 8.150 nan 0.000 0.445 235 F N 0.315 120.256 119.950 -0.014 0.000 2.146 235 F HA -0.050 4.467 4.527 -0.017 0.000 0.298 235 F C 1.786 177.603 175.800 0.029 0.000 1.096 235 F CA 1.522 59.543 58.000 0.034 0.000 1.275 235 F CB -0.061 38.970 39.000 0.052 0.000 1.008 235 F HN 0.114 nan 8.300 nan 0.000 0.480 236 L N -0.643 120.534 121.223 -0.077 0.000 2.376 236 L HA -0.096 4.234 4.340 -0.017 0.000 0.219 236 L C 2.097 178.912 176.870 -0.091 0.000 1.133 236 L CA 0.590 55.369 54.840 -0.102 0.000 0.816 236 L CB -0.624 41.469 42.059 0.057 0.000 0.933 236 L HN 0.045 nan 8.230 nan 0.000 0.449 237 S N 0.217 115.879 115.700 -0.063 0.000 2.607 237 S HA -0.049 4.411 4.470 -0.017 0.000 0.224 237 S C 1.128 175.695 174.600 -0.055 0.000 0.969 237 S CA 0.711 58.889 58.200 -0.037 0.000 0.927 237 S CB -0.086 63.109 63.200 -0.008 0.000 0.772 237 S HN 0.536 nan 8.310 nan 0.000 0.533 238 K N -0.276 120.056 120.400 -0.113 0.000 2.761 238 K HA 0.444 4.754 4.320 -0.017 0.000 0.196 238 K C -0.702 175.804 176.600 -0.155 0.000 1.134 238 K CA -0.223 56.003 56.287 -0.101 0.000 1.082 238 K CB 0.494 32.958 32.500 -0.060 0.000 0.768 238 K HN 0.047 nan 8.250 nan 0.000 0.475 239 V N 1.053 120.854 119.914 -0.189 0.000 2.760 239 V HA 0.778 4.887 4.120 -0.017 0.000 0.309 239 V C -1.904 174.202 176.094 0.020 0.000 1.077 239 V CA -0.516 61.667 62.300 -0.195 0.000 0.910 239 V CB 1.795 33.261 31.823 -0.595 0.000 1.008 239 V HN 0.464 nan 8.190 nan 0.000 0.424 240 F N 0.000 119.902 119.950 -0.080 0.000 2.286 240 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 240 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 240 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574