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 3hiq_1_A DATA FIRST_RESID -1 DATA SEQUENCE FTVIIYELNL QGTTKAQYST FLKQLRDDIK DPNLHYGGTN LPVIKRPVGP DATA SEQUENCE PKFLRVNLKA STGTVSLAVQ RSNLAVAAYL AKNNNKQFRA YYFKGFQITT DATA SEQUENCE NQLNNLFPEA TGVSNQQELG YGESYPQIQN AAGVTRQQAG LGIKKLAESM DATA SEQUENCE TKVNGVARVE KDEALFLLIV VQMVGEAARF KYIENLVLNN FDTAKEVEPV DATA SEQUENCE PDRVIILENN WGLLSRAAKT ANNGVFQTPL VLTSYAVPGV EWRVTTVAEV DATA SEQUENCE EIGIFLNVD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.801 175.800 0.002 0.000 0.967 -1 F CA 0.000 58.003 58.000 0.005 0.000 1.383 -1 F CB 0.000 39.008 39.000 0.014 0.000 1.145 0 T N 2.517 117.191 114.554 0.200 0.000 2.780 0 T HA 0.612 4.963 4.350 0.000 0.000 0.294 0 T C -0.634 174.117 174.700 0.085 0.000 0.949 0 T CA -0.292 61.867 62.100 0.099 0.000 1.074 0 T CB 0.444 69.350 68.868 0.063 0.000 0.910 0 T HN 0.427 nan 8.240 nan 0.000 0.501 1 V N 7.349 127.296 119.914 0.056 0.000 2.508 1 V HA 0.267 4.388 4.120 0.000 0.000 0.281 1 V C 0.507 176.607 176.094 0.010 0.000 1.041 1 V CA -0.640 61.686 62.300 0.044 0.000 1.016 1 V CB 0.481 32.315 31.823 0.019 0.000 0.984 1 V HN 0.735 nan 8.190 nan 0.000 0.478 2 I N 6.188 126.765 120.570 0.012 0.000 2.440 2 I HA 0.457 4.627 4.170 0.000 0.000 0.294 2 I C 0.039 176.074 176.117 -0.136 0.000 0.995 2 I CA -0.262 60.990 61.300 -0.079 0.000 1.306 2 I CB 1.447 39.425 38.000 -0.036 0.000 1.407 2 I HN 0.430 nan 8.210 nan 0.000 0.501 3 I N 6.226 126.600 120.570 -0.326 0.000 2.436 3 I HA 0.340 4.511 4.170 0.000 0.000 0.289 3 I C -1.085 174.779 176.117 -0.422 0.000 1.010 3 I CA -0.589 60.590 61.300 -0.202 0.000 1.098 3 I CB 1.686 39.633 38.000 -0.087 0.000 1.266 3 I HN 0.349 nan 8.210 nan 0.000 0.434 4 Y N 3.855 124.258 120.300 0.172 0.000 2.524 4 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 4 Y C -0.227 175.870 175.900 0.327 0.000 1.012 4 Y CA -0.809 57.436 58.100 0.242 0.000 1.068 4 Y CB 1.928 40.526 38.460 0.230 0.000 1.249 4 Y HN 0.449 nan 8.280 nan 0.000 0.468 5 E N 1.971 122.450 120.200 0.465 0.000 2.356 5 E HA 0.605 4.955 4.350 0.000 0.000 0.275 5 E C -1.995 174.551 176.600 -0.091 0.000 0.904 5 E CA -1.136 55.363 56.400 0.166 0.000 0.757 5 E CB 3.204 32.968 29.700 0.107 0.000 1.232 5 E HN 0.332 nan 8.360 nan 0.000 0.442 6 L N 2.187 123.207 121.223 -0.338 0.000 2.409 6 L HA 0.446 4.786 4.340 0.000 0.000 0.272 6 L C -1.416 175.368 176.870 -0.143 0.000 0.980 6 L CA -0.525 54.083 54.840 -0.386 0.000 0.826 6 L CB 1.751 43.320 42.059 -0.818 0.000 1.268 6 L HN 0.447 nan 8.230 nan 0.000 0.407 7 N N 4.584 123.255 118.700 -0.050 0.000 2.434 7 N HA 0.305 5.045 4.740 0.000 0.000 0.272 7 N C 0.280 175.787 175.510 -0.004 0.000 1.040 7 N CA -0.203 52.840 53.050 -0.011 0.000 0.956 7 N CB 1.270 39.767 38.487 0.015 0.000 1.108 7 N HN 0.807 nan 8.380 nan 0.000 0.481 8 L N 1.674 122.891 121.223 -0.010 0.000 2.592 8 L HA 0.158 4.499 4.340 0.000 0.000 0.227 8 L C 0.438 177.298 176.870 -0.016 0.000 1.127 8 L CA 0.338 55.169 54.840 -0.015 0.000 0.884 8 L CB -0.000 42.047 42.059 -0.019 0.000 1.065 8 L HN 0.401 nan 8.230 nan 0.000 0.457 9 Q N -0.264 119.534 119.800 -0.004 0.000 2.293 9 Q HA 0.406 4.746 4.340 0.000 0.000 0.261 9 Q C 0.795 176.804 176.000 0.015 0.000 0.960 9 Q CA 0.036 55.837 55.803 -0.003 0.000 0.882 9 Q CB 1.823 30.559 28.738 -0.003 0.000 1.275 9 Q HN 0.258 nan 8.270 nan 0.000 0.445 10 G N 2.309 111.118 108.800 0.015 0.000 2.225 10 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 10 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 10 G C 0.102 175.047 174.900 0.075 0.000 1.024 10 G CA 0.474 45.597 45.100 0.037 0.000 0.784 10 G HN 0.569 nan 8.290 nan 0.000 0.507 11 T N 1.235 115.841 114.554 0.086 0.000 2.916 11 T HA 0.488 4.838 4.350 0.000 0.000 0.303 11 T C 0.900 175.787 174.700 0.311 0.000 1.025 11 T CA 0.642 62.843 62.100 0.169 0.000 1.142 11 T CB 1.398 70.368 68.868 0.170 0.000 0.947 11 T HN 0.980 nan 8.240 nan 0.000 0.544 12 T N -0.026 114.691 114.554 0.271 0.000 2.950 12 T HA 0.465 4.815 4.350 0.000 0.000 0.288 12 T C 1.199 175.839 174.700 -0.100 0.000 1.035 12 T CA -1.209 61.019 62.100 0.214 0.000 1.028 12 T CB 1.728 70.646 68.868 0.084 0.000 1.109 12 T HN 0.446 nan 8.240 nan 0.000 0.514 13 K N 0.596 120.605 120.400 -0.652 0.000 2.032 13 K HA -0.216 4.104 4.320 0.000 0.000 0.218 13 K C 2.581 179.057 176.600 -0.207 0.000 1.054 13 K CA 1.865 57.722 56.287 -0.717 0.000 0.941 13 K CB -0.876 31.279 32.500 -0.575 0.000 0.720 13 K HN 0.741 nan 8.250 nan 0.000 0.449 14 A N 1.322 124.073 122.820 -0.114 0.000 1.917 14 A HA -0.288 4.032 4.320 0.000 0.000 0.219 14 A C 2.067 179.666 177.584 0.025 0.000 1.182 14 A CA 1.822 53.839 52.037 -0.033 0.000 0.633 14 A CB -0.569 18.422 19.000 -0.014 0.000 0.819 14 A HN 0.407 nan 8.150 nan 0.000 0.448 15 Q N -2.430 117.408 119.800 0.064 0.000 2.123 15 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 15 Q C 2.025 178.148 176.000 0.205 0.000 0.966 15 Q CA 1.559 57.437 55.803 0.125 0.000 0.845 15 Q CB -0.303 28.513 28.738 0.130 0.000 0.907 15 Q HN 0.824 nan 8.270 nan 0.000 0.439 16 Y N 1.050 121.397 120.300 0.078 0.000 2.200 16 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 16 Y C 2.256 178.244 175.900 0.146 0.000 1.137 16 Y CA 1.404 59.595 58.100 0.152 0.000 1.163 16 Y CB -0.148 38.398 38.460 0.143 0.000 0.988 16 Y HN -0.037 nan 8.280 nan 0.000 0.518 17 S N -0.809 114.868 115.700 -0.037 0.000 2.368 17 S HA -0.171 4.299 4.470 0.000 0.000 0.224 17 S C 1.955 176.498 174.600 -0.094 0.000 1.029 17 S CA 1.636 59.756 58.200 -0.134 0.000 0.988 17 S CB -0.660 62.491 63.200 -0.081 0.000 0.838 17 S HN 0.533 nan 8.310 nan 0.000 0.462 18 T N 2.119 116.668 114.554 -0.008 0.000 2.720 18 T HA -0.105 4.245 4.350 0.000 0.000 0.268 18 T C 1.433 176.153 174.700 0.034 0.000 1.037 18 T CA 1.420 63.531 62.100 0.017 0.000 1.144 18 T CB -0.465 68.442 68.868 0.065 0.000 0.864 18 T HN 0.450 nan 8.240 nan 0.000 0.444 19 F N 1.771 121.689 119.950 -0.053 0.000 2.095 19 F HA -0.048 4.480 4.527 0.000 0.000 0.298 19 F C 1.891 177.609 175.800 -0.137 0.000 1.104 19 F CA 1.202 59.178 58.000 -0.040 0.000 1.232 19 F CB -0.631 38.387 39.000 0.029 0.000 0.987 19 F HN 0.063 nan 8.300 nan 0.000 0.475 20 L N 0.330 121.280 121.223 -0.455 0.000 2.093 20 L HA -0.205 4.136 4.340 0.000 0.000 0.208 20 L C 2.609 179.220 176.870 -0.430 0.000 1.085 20 L CA 1.762 56.254 54.840 -0.580 0.000 0.755 20 L CB -0.779 40.995 42.059 -0.476 0.000 0.904 20 L HN 0.160 nan 8.230 nan 0.000 0.435 21 K N 0.088 120.312 120.400 -0.293 0.000 2.097 21 K HA -0.214 4.107 4.320 0.000 0.000 0.206 21 K C 2.109 178.551 176.600 -0.263 0.000 1.049 21 K CA 1.306 57.459 56.287 -0.224 0.000 0.933 21 K CB 0.037 32.454 32.500 -0.138 0.000 0.717 21 K HN 0.353 nan 8.250 nan 0.000 0.442 22 Q N 0.143 119.759 119.800 -0.308 0.000 2.084 22 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 22 Q C 2.057 177.622 176.000 -0.726 0.000 0.978 22 Q CA 1.177 56.737 55.803 -0.405 0.000 0.844 22 Q CB -0.057 28.512 28.738 -0.282 0.000 0.898 22 Q HN 0.194 nan 8.270 nan 0.000 0.426 23 L N 0.802 121.567 121.223 -0.762 0.000 1.970 23 L HA -0.228 4.112 4.340 0.000 0.000 0.212 23 L C 2.300 178.924 176.870 -0.410 0.000 1.071 23 L CA 1.846 56.292 54.840 -0.658 0.000 0.751 23 L CB -0.825 40.886 42.059 -0.581 0.000 0.889 23 L HN 0.150 nan 8.230 nan 0.000 0.432 24 R N -0.478 119.824 120.500 -0.330 0.000 2.080 24 R HA -0.180 4.160 4.340 0.000 0.000 0.236 24 R C 1.870 178.065 176.300 -0.175 0.000 1.137 24 R CA 1.583 57.553 56.100 -0.216 0.000 0.943 24 R CB -0.684 29.502 30.300 -0.190 0.000 0.846 24 R HN 0.399 nan 8.270 nan 0.000 0.431 25 D N 0.552 120.845 120.400 -0.178 0.000 2.182 25 D HA -0.184 4.456 4.640 0.000 0.000 0.201 25 D C 1.494 177.733 176.300 -0.102 0.000 0.986 25 D CA 1.042 54.971 54.000 -0.119 0.000 0.847 25 D CB -0.441 40.304 40.800 -0.091 0.000 0.942 25 D HN 0.280 nan 8.370 nan 0.000 0.467 26 D N 0.699 121.003 120.400 -0.160 0.000 2.178 26 D HA -0.113 4.528 4.640 0.000 0.000 0.201 26 D C 1.916 178.188 176.300 -0.047 0.000 0.980 26 D CA 0.729 54.688 54.000 -0.070 0.000 0.842 26 D CB 0.284 41.019 40.800 -0.109 0.000 0.948 26 D HN 0.363 nan 8.370 nan 0.000 0.472 27 I N -1.641 118.881 120.570 -0.081 0.000 4.082 27 I HA 0.180 4.350 4.170 0.000 0.000 0.337 27 I C 0.454 176.536 176.117 -0.059 0.000 1.352 27 I CA -0.605 60.661 61.300 -0.057 0.000 1.097 27 I CB 0.121 38.093 38.000 -0.048 0.000 1.048 27 I HN -0.223 nan 8.210 nan 0.000 0.393 28 K N 2.023 122.380 120.400 -0.071 0.000 2.126 28 K HA 0.142 4.463 4.320 0.000 0.000 0.257 28 K C -0.433 176.115 176.600 -0.087 0.000 1.007 28 K CA -0.488 55.750 56.287 -0.081 0.000 0.928 28 K CB 1.255 33.701 32.500 -0.090 0.000 1.013 28 K HN 0.029 nan 8.250 nan 0.000 0.473 29 D N 2.484 122.816 120.400 -0.113 0.000 2.351 29 D HA 0.070 4.710 4.640 0.000 0.000 0.251 29 D C -1.420 174.799 176.300 -0.135 0.000 1.137 29 D CA -2.075 51.853 54.000 -0.119 0.000 0.879 29 D CB 1.395 42.109 40.800 -0.143 0.000 1.181 29 D HN 0.386 nan 8.370 nan 0.000 0.448 30 P HA -0.026 nan 4.420 nan 0.000 0.230 30 P C 0.293 177.536 177.300 -0.095 0.000 1.158 30 P CA 0.695 63.749 63.100 -0.077 0.000 0.769 30 P CB 0.627 32.302 31.700 -0.042 0.000 0.807 31 N N -1.315 117.302 118.700 -0.139 0.000 2.297 31 N HA 0.075 4.815 4.740 0.000 0.000 0.208 31 N C 0.362 175.690 175.510 -0.303 0.000 1.176 31 N CA -0.223 52.748 53.050 -0.131 0.000 0.882 31 N CB 0.022 38.483 38.487 -0.045 0.000 1.134 31 N HN 0.097 nan 8.380 nan 0.000 0.489 32 L N 3.311 124.321 121.223 -0.355 0.000 2.455 32 L HA 0.125 4.466 4.340 0.000 0.000 0.272 32 L C -0.361 176.107 176.870 -0.670 0.000 1.174 32 L CA 0.428 55.052 54.840 -0.360 0.000 0.869 32 L CB -0.036 41.866 42.059 -0.262 0.000 1.130 32 L HN 0.160 nan 8.230 nan 0.000 0.474 33 H N 4.070 123.103 119.070 -0.062 0.000 2.865 33 H HA 0.389 4.945 4.556 0.000 0.000 0.372 33 H C -1.316 174.039 175.328 0.045 0.000 1.173 33 H CA -0.562 55.465 56.048 -0.035 0.000 1.147 33 H CB 1.482 31.262 29.762 0.030 0.000 1.805 33 H HN 0.370 nan 8.280 nan 0.000 0.553 34 Y N -0.606 119.765 120.300 0.119 0.000 2.409 34 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 34 Y C 1.397 177.267 175.900 -0.050 0.000 1.033 34 Y CA -0.386 57.668 58.100 -0.076 0.000 1.094 34 Y CB 1.606 39.829 38.460 -0.395 0.000 1.210 34 Y HN 1.014 nan 8.280 nan 0.000 0.456 35 G N 1.233 110.087 108.800 0.089 0.000 2.203 35 G HA2 -0.092 3.868 3.960 0.000 0.000 0.263 35 G HA3 -0.092 3.868 3.960 0.000 0.000 0.263 35 G C 1.031 175.949 174.900 0.030 0.000 1.012 35 G CA 0.792 45.901 45.100 0.015 0.000 0.749 35 G HN 1.839 nan 8.290 nan 0.000 0.512 36 G N -1.519 107.317 108.800 0.060 0.000 2.225 36 G HA2 0.078 4.038 3.960 0.000 0.000 0.267 36 G HA3 0.078 4.038 3.960 0.000 0.000 0.267 36 G C 0.728 175.640 174.900 0.020 0.000 1.024 36 G CA 1.594 46.713 45.100 0.032 0.000 0.784 36 G HN 2.477 nan 8.290 nan 0.000 0.507 37 T N -2.491 112.107 114.554 0.073 0.000 2.912 37 T HA 0.562 4.912 4.350 0.000 0.000 0.280 37 T C 1.125 175.822 174.700 -0.005 0.000 0.989 37 T CA 0.033 62.174 62.100 0.068 0.000 0.995 37 T CB 1.507 70.483 68.868 0.180 0.000 1.077 37 T HN 0.434 nan 8.240 nan 0.000 0.531 38 N N 0.393 119.059 118.700 -0.056 0.000 2.270 38 N HA 0.090 4.830 4.740 0.000 0.000 0.198 38 N C 0.132 175.659 175.510 0.027 0.000 1.117 38 N CA -0.275 52.644 53.050 -0.218 0.000 0.845 38 N CB -0.697 37.677 38.487 -0.188 0.000 0.980 38 N HN 0.636 nan 8.380 nan 0.000 0.486 39 L N 1.206 122.523 121.223 0.155 0.000 2.483 39 L HA 0.255 4.595 4.340 0.000 0.000 0.275 39 L C -1.834 175.180 176.870 0.241 0.000 1.220 39 L CA -1.555 53.367 54.840 0.137 0.000 0.833 39 L CB -0.004 42.066 42.059 0.018 0.000 1.102 39 L HN 0.029 nan 8.230 nan 0.000 0.490 40 P HA 0.211 nan 4.420 nan 0.000 0.277 40 P C -1.103 176.173 177.300 -0.040 0.000 1.240 40 P CA -0.275 62.816 63.100 -0.015 0.000 0.798 40 P CB 1.525 33.195 31.700 -0.050 0.000 0.979 41 V N 3.462 123.295 119.914 -0.135 0.000 2.588 41 V HA 0.300 4.421 4.120 0.000 0.000 0.304 41 V C 0.690 176.704 176.094 -0.134 0.000 1.042 41 V CA -0.915 61.283 62.300 -0.169 0.000 0.877 41 V CB 1.745 33.278 31.823 -0.482 0.000 0.996 41 V HN 0.426 nan 8.190 nan 0.000 0.425 42 I N 3.477 124.014 120.570 -0.056 0.000 2.752 42 I HA 0.088 4.258 4.170 0.000 0.000 0.287 42 I C 0.722 176.796 176.117 -0.072 0.000 1.188 42 I CA 0.288 61.567 61.300 -0.035 0.000 1.427 42 I CB 0.310 38.330 38.000 0.033 0.000 1.365 42 I HN 0.620 nan 8.210 nan 0.000 0.585 43 K N 7.007 127.366 120.400 -0.068 0.000 2.218 43 K HA 0.293 4.614 4.320 0.000 0.000 0.276 43 K C -0.316 176.248 176.600 -0.060 0.000 1.022 43 K CA -0.572 55.672 56.287 -0.072 0.000 0.946 43 K CB 0.819 33.277 32.500 -0.069 0.000 1.000 43 K HN 0.579 nan 8.250 nan 0.000 0.468 44 R N 5.113 125.580 120.500 -0.055 0.000 2.480 44 R HA 0.394 4.734 4.340 0.000 0.000 0.306 44 R C -2.466 173.807 176.300 -0.046 0.000 0.958 44 R CA -1.624 54.447 56.100 -0.048 0.000 0.861 44 R CB 1.134 31.411 30.300 -0.038 0.000 1.171 44 R HN 0.554 nan 8.270 nan 0.000 0.445 45 P HA 0.058 nan 4.420 nan 0.000 0.274 45 P C 0.350 177.607 177.300 -0.071 0.000 1.237 45 P CA -0.673 62.391 63.100 -0.060 0.000 0.793 45 P CB 1.203 32.866 31.700 -0.062 0.000 0.977 46 V N 0.670 120.536 119.914 -0.080 0.000 2.426 46 V HA 0.160 4.280 4.120 0.000 0.000 0.242 46 V C 1.069 177.097 176.094 -0.110 0.000 1.036 46 V CA 2.046 64.296 62.300 -0.084 0.000 1.044 46 V CB -0.450 31.328 31.823 -0.075 0.000 0.688 46 V HN 0.778 nan 8.190 nan 0.000 0.462 47 G N -0.663 108.048 108.800 -0.150 0.000 2.828 47 G HA2 0.577 4.537 3.960 0.000 0.000 0.244 47 G HA3 0.577 4.537 3.960 0.000 0.000 0.244 47 G C -2.682 172.056 174.900 -0.271 0.000 1.365 47 G CA -0.854 44.111 45.100 -0.225 0.000 1.041 47 G HN 0.332 nan 8.290 nan 0.000 0.560 48 P HA 0.332 nan 4.420 nan 0.000 0.274 48 P C -2.243 174.702 177.300 -0.592 0.000 1.246 48 P CA -0.964 61.634 63.100 -0.836 0.000 0.795 48 P CB 0.492 30.837 31.700 -2.257 0.000 1.006 49 P HA 0.169 nan 4.420 nan 0.000 0.276 49 P C 0.358 177.528 177.300 -0.217 0.000 1.261 49 P CA -0.386 62.516 63.100 -0.330 0.000 0.800 49 P CB 1.272 32.976 31.700 0.006 0.000 1.066 50 K N -0.291 120.018 120.400 -0.151 0.000 2.155 50 K HA 0.018 4.339 4.320 0.000 0.000 0.203 50 K C 0.004 176.286 176.600 -0.530 0.000 1.052 50 K CA 0.966 57.043 56.287 -0.351 0.000 0.948 50 K CB -0.042 32.212 32.500 -0.409 0.000 0.728 50 K HN 0.364 nan 8.250 nan 0.000 0.448 51 F N 0.157 120.116 119.950 0.015 0.000 2.631 51 F HA 0.364 4.892 4.527 0.000 0.000 0.328 51 F C -0.407 175.410 175.800 0.028 0.000 1.067 51 F CA -1.518 56.497 58.000 0.025 0.000 0.969 51 F CB 1.191 40.188 39.000 -0.004 0.000 1.332 51 F HN -0.204 nan 8.300 nan 0.000 0.490 52 L N -0.602 120.785 121.223 0.273 0.000 2.283 52 L HA 0.762 5.103 4.340 0.000 0.000 0.259 52 L C -0.778 176.216 176.870 0.206 0.000 1.027 52 L CA -1.191 53.778 54.840 0.215 0.000 0.828 52 L CB 1.588 43.801 42.059 0.257 0.000 1.380 52 L HN 0.636 nan 8.230 nan 0.000 0.425 53 R N 0.415 121.025 120.500 0.182 0.000 2.474 53 R HA 0.858 5.198 4.340 0.000 0.000 0.295 53 R C -1.663 174.806 176.300 0.282 0.000 0.980 53 R CA -0.638 55.584 56.100 0.203 0.000 0.934 53 R CB 1.763 32.153 30.300 0.149 0.000 1.101 53 R HN 0.655 nan 8.270 nan 0.000 0.469 54 V N 4.432 124.537 119.914 0.318 0.000 2.487 54 V HA 0.345 4.466 4.120 0.000 0.000 0.298 54 V C -0.953 175.303 176.094 0.271 0.000 1.028 54 V CA -1.021 61.494 62.300 0.359 0.000 0.860 54 V CB 1.912 34.001 31.823 0.443 0.000 0.991 54 V HN 0.818 nan 8.190 nan 0.000 0.427 55 N N 5.055 123.880 118.700 0.207 0.000 2.421 55 N HA 0.598 5.338 4.740 0.000 0.000 0.285 55 N C -0.955 174.602 175.510 0.078 0.000 1.027 55 N CA -0.338 52.794 53.050 0.138 0.000 0.918 55 N CB 2.133 40.683 38.487 0.104 0.000 1.152 55 N HN 0.502 nan 8.380 nan 0.000 0.485 56 L N 1.981 123.249 121.223 0.075 0.000 2.280 56 L HA 0.443 4.783 4.340 0.000 0.000 0.287 56 L C 0.408 177.293 176.870 0.026 0.000 1.023 56 L CA -0.702 54.154 54.840 0.026 0.000 0.819 56 L CB 1.087 43.188 42.059 0.070 0.000 1.212 56 L HN 0.178 nan 8.230 nan 0.000 0.420 57 K N 2.731 123.134 120.400 0.006 0.000 2.143 57 K HA 0.860 5.180 4.320 0.000 0.000 0.272 57 K C -0.363 176.236 176.600 -0.002 0.000 1.001 57 K CA -0.427 55.866 56.287 0.011 0.000 0.915 57 K CB 2.046 34.554 32.500 0.014 0.000 1.047 57 K HN 0.700 nan 8.250 nan 0.000 0.458 58 A N 0.785 123.602 122.820 -0.005 0.000 2.568 58 A HA 0.347 4.667 4.320 0.000 0.000 0.291 58 A C 0.706 178.280 177.584 -0.017 0.000 1.159 58 A CA -0.614 51.412 52.037 -0.018 0.000 0.679 58 A CB 1.104 20.083 19.000 -0.035 0.000 1.285 58 A HN 0.551 nan 8.150 nan 0.000 0.428 59 S N -0.713 114.974 115.700 -0.023 0.000 2.351 59 S HA -0.161 4.310 4.470 0.000 0.000 0.220 59 S C 1.883 176.468 174.600 -0.024 0.000 1.035 59 S CA 2.908 61.096 58.200 -0.021 0.000 1.031 59 S CB -0.531 62.655 63.200 -0.024 0.000 0.928 59 S HN 1.079 nan 8.310 nan 0.000 0.433 60 T N -0.868 113.664 114.554 -0.037 0.000 2.915 60 T HA 0.412 4.762 4.350 0.000 0.000 0.269 60 T C 0.962 175.635 174.700 -0.045 0.000 1.071 60 T CA 0.749 62.822 62.100 -0.045 0.000 1.132 60 T CB -0.216 68.615 68.868 -0.062 0.000 0.878 60 T HN 0.616 nan 8.240 nan 0.000 0.479 61 G N -0.425 108.355 108.800 -0.034 0.000 2.321 61 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 61 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 61 G C -1.622 173.285 174.900 0.012 0.000 1.287 61 G CA -0.817 44.275 45.100 -0.014 0.000 0.846 61 G HN 0.067 nan 8.290 nan 0.000 0.508 62 T N 0.278 114.871 114.554 0.066 0.000 2.797 62 T HA 0.594 4.944 4.350 0.000 0.000 0.279 62 T C -0.281 174.485 174.700 0.109 0.000 0.991 62 T CA -0.291 61.860 62.100 0.085 0.000 0.979 62 T CB 1.628 70.562 68.868 0.110 0.000 0.943 62 T HN 0.559 nan 8.240 nan 0.000 0.444 63 V N 3.424 123.379 119.914 0.068 0.000 2.394 63 V HA 0.539 4.659 4.120 0.000 0.000 0.282 63 V C 0.097 176.279 176.094 0.147 0.000 1.031 63 V CA -0.554 61.801 62.300 0.091 0.000 0.881 63 V CB 1.670 33.477 31.823 -0.026 0.000 0.982 63 V HN 0.963 nan 8.190 nan 0.000 0.451 64 S N 5.196 120.980 115.700 0.140 0.000 2.607 64 S HA 0.818 5.288 4.470 0.000 0.000 0.303 64 S C -0.654 174.101 174.600 0.259 0.000 1.086 64 S CA -0.662 57.640 58.200 0.170 0.000 0.995 64 S CB 1.706 64.978 63.200 0.120 0.000 1.084 64 S HN 0.498 nan 8.310 nan 0.000 0.507 65 L N 1.274 122.710 121.223 0.356 0.000 2.354 65 L HA 0.802 5.142 4.340 0.000 0.000 0.269 65 L C -0.202 176.922 176.870 0.423 0.000 1.005 65 L CA -1.094 53.978 54.840 0.386 0.000 0.819 65 L CB 1.634 43.878 42.059 0.308 0.000 1.311 65 L HN 0.713 nan 8.230 nan 0.000 0.423 66 A N 2.413 125.440 122.820 0.344 0.000 2.260 66 A HA 0.705 5.025 4.320 0.000 0.000 0.314 66 A C -0.632 177.056 177.584 0.174 0.000 1.257 66 A CA -0.421 51.673 52.037 0.097 0.000 0.871 66 A CB 0.846 19.695 19.000 -0.251 0.000 1.166 66 A HN 0.399 nan 8.150 nan 0.000 0.522 67 V N 3.565 123.648 119.914 0.280 0.000 2.444 67 V HA 0.272 4.392 4.120 0.000 0.000 0.294 67 V C 0.185 176.505 176.094 0.377 0.000 1.022 67 V CA -0.545 61.929 62.300 0.292 0.000 0.850 67 V CB 1.532 33.481 31.823 0.210 0.000 0.992 67 V HN 1.015 nan 8.190 nan 0.000 0.426 68 Q N 3.925 123.942 119.800 0.362 0.000 2.297 68 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 68 Q C 1.021 177.040 176.000 0.033 0.000 1.006 68 Q CA -0.099 55.763 55.803 0.098 0.000 0.896 68 Q CB 0.751 29.589 28.738 0.167 0.000 1.186 68 Q HN 0.619 nan 8.270 nan 0.000 0.392 69 R N 1.183 121.644 120.500 -0.065 0.000 2.115 69 R HA -0.090 4.250 4.340 0.000 0.000 0.226 69 R C 2.195 178.492 176.300 -0.005 0.000 1.100 69 R CA 1.383 57.470 56.100 -0.023 0.000 0.980 69 R CB 0.008 30.282 30.300 -0.043 0.000 0.875 69 R HN 0.718 nan 8.270 nan 0.000 0.445 70 S N 1.436 117.119 115.700 -0.028 0.000 2.474 70 S HA -0.081 4.390 4.470 0.000 0.000 0.235 70 S C 1.109 175.771 174.600 0.103 0.000 0.997 70 S CA 1.219 59.422 58.200 0.006 0.000 0.949 70 S CB -0.116 63.062 63.200 -0.037 0.000 0.766 70 S HN 0.479 nan 8.310 nan 0.000 0.517 71 N N -0.143 118.656 118.700 0.165 0.000 1.938 71 N HA 0.145 4.885 4.740 0.000 0.000 0.225 71 N C 0.317 175.988 175.510 0.267 0.000 1.400 71 N CA 0.182 53.439 53.050 0.345 0.000 0.772 71 N CB -0.722 37.942 38.487 0.294 0.000 1.124 71 N HN 0.326 nan 8.380 nan 0.000 0.513 72 L N -0.651 120.656 121.223 0.140 0.000 4.291 72 L HA -0.208 4.133 4.340 0.000 0.000 0.413 72 L C 0.073 177.005 176.870 0.103 0.000 1.162 72 L CA 0.535 55.408 54.840 0.055 0.000 0.961 72 L CB -1.782 40.217 42.059 -0.100 0.000 2.095 72 L HN 0.437 nan 8.230 nan 0.000 0.838 73 A N 0.111 123.050 122.820 0.198 0.000 2.409 73 A HA 0.562 4.882 4.320 0.000 0.000 0.267 73 A C 0.336 178.073 177.584 0.255 0.000 1.127 73 A CA -0.129 52.064 52.037 0.260 0.000 0.795 73 A CB 0.624 19.869 19.000 0.407 0.000 1.061 73 A HN 0.047 nan 8.150 nan 0.000 0.502 74 V N 2.973 123.013 119.914 0.212 0.000 2.479 74 V HA 0.253 4.373 4.120 0.000 0.000 0.281 74 V C 1.302 177.459 176.094 0.106 0.000 1.031 74 V CA 0.987 63.404 62.300 0.195 0.000 1.038 74 V CB 0.662 32.625 31.823 0.233 0.000 0.981 74 V HN 1.086 nan 8.190 nan 0.000 0.478 75 A N 4.391 127.118 122.820 -0.154 0.000 2.014 75 A HA 0.788 5.109 4.320 0.000 0.000 0.210 75 A C 0.886 178.272 177.584 -0.331 0.000 1.188 75 A CA 0.830 52.434 52.037 -0.723 0.000 0.731 75 A CB 0.247 18.705 19.000 -0.903 0.000 0.858 75 A HN 1.262 nan 8.150 nan 0.000 0.464 76 A N -1.633 121.109 122.820 -0.130 0.000 2.586 76 A HA 0.590 4.910 4.320 0.000 0.000 0.291 76 A C -1.286 176.427 177.584 0.214 0.000 1.062 76 A CA -0.260 51.768 52.037 -0.014 0.000 0.666 76 A CB 0.199 19.257 19.000 0.097 0.000 1.281 76 A HN 1.294 nan 8.150 nan 0.000 0.421 77 Y N -0.761 119.576 120.300 0.062 0.000 2.553 77 Y HA 0.844 5.394 4.550 0.000 0.000 0.347 77 Y C -1.345 174.485 175.900 -0.117 0.000 1.019 77 Y CA -1.574 56.559 58.100 0.054 0.000 1.032 77 Y CB 1.451 40.002 38.460 0.152 0.000 1.284 77 Y HN 0.899 nan 8.280 nan 0.000 0.466 78 L N 3.356 124.364 121.223 -0.358 0.000 2.346 78 L HA 1.005 5.345 4.340 0.000 0.000 0.276 78 L C -1.081 175.785 176.870 -0.007 0.000 1.006 78 L CA -0.522 54.011 54.840 -0.513 0.000 0.817 78 L CB 1.567 42.968 42.059 -1.096 0.000 1.272 78 L HN 1.100 nan 8.230 nan 0.000 0.421 79 A N 3.930 126.814 122.820 0.107 0.000 2.594 79 A HA 0.519 4.839 4.320 0.000 0.000 0.296 79 A C -1.317 176.289 177.584 0.037 0.000 1.061 79 A CA -0.875 51.256 52.037 0.157 0.000 0.689 79 A CB 1.049 20.178 19.000 0.215 0.000 1.280 79 A HN 0.625 nan 8.150 nan 0.000 0.406 80 K N 1.501 121.774 120.400 -0.211 0.000 2.382 80 K HA 0.191 4.511 4.320 0.000 0.000 0.275 80 K C 0.497 177.015 176.600 -0.138 0.000 1.009 80 K CA -0.155 55.917 56.287 -0.358 0.000 0.970 80 K CB 0.509 32.690 32.500 -0.532 0.000 0.934 80 K HN 0.834 nan 8.250 nan 0.000 0.479 81 N N 1.048 119.688 118.700 -0.101 0.000 2.443 81 N HA -0.049 4.691 4.740 0.000 0.000 0.294 81 N C 0.658 176.132 175.510 -0.059 0.000 1.289 81 N CA -0.318 52.711 53.050 -0.034 0.000 0.966 81 N CB -0.092 38.396 38.487 0.003 0.000 1.122 81 N HN 0.475 nan 8.380 nan 0.000 0.569 82 N N -0.805 117.875 118.700 -0.034 0.000 2.094 82 N HA -0.169 4.572 4.740 0.000 0.000 0.191 82 N C 0.109 175.589 175.510 -0.050 0.000 1.023 82 N CA 1.411 54.438 53.050 -0.039 0.000 0.857 82 N CB -0.364 38.109 38.487 -0.023 0.000 1.013 82 N HN 0.494 nan 8.380 nan 0.000 0.426 83 N N 0.898 119.569 118.700 -0.049 0.000 2.362 83 N HA 0.027 4.768 4.740 0.000 0.000 0.204 83 N C -0.304 175.159 175.510 -0.077 0.000 1.166 83 N CA 0.190 53.209 53.050 -0.052 0.000 0.831 83 N CB 0.286 38.751 38.487 -0.037 0.000 1.008 83 N HN 0.115 nan 8.380 nan 0.000 0.472 84 K N -0.533 119.801 120.400 -0.110 0.000 3.209 84 K HA -0.213 4.107 4.320 0.000 0.000 0.289 84 K C -0.450 176.019 176.600 -0.219 0.000 1.191 84 K CA 0.646 56.831 56.287 -0.170 0.000 0.851 84 K CB -2.113 30.309 32.500 -0.131 0.000 1.242 84 K HN 0.525 nan 8.250 nan 0.000 0.480 85 Q N -0.321 119.379 119.800 -0.168 0.000 2.241 85 Q HA 0.422 4.763 4.340 0.000 0.000 0.254 85 Q C -0.112 175.791 176.000 -0.160 0.000 0.917 85 Q CA -0.741 54.983 55.803 -0.130 0.000 0.919 85 Q CB 0.674 29.382 28.738 -0.050 0.000 1.237 85 Q HN -0.024 nan 8.270 nan 0.000 0.434 86 F N 1.789 121.705 119.950 -0.057 0.000 2.495 86 F HA 0.194 4.721 4.527 0.000 0.000 0.365 86 F C 0.708 176.428 175.800 -0.134 0.000 1.090 86 F CA 0.362 58.309 58.000 -0.088 0.000 1.235 86 F CB 0.537 39.483 39.000 -0.090 0.000 1.119 86 F HN 0.331 nan 8.300 nan 0.000 0.562 87 R N 2.141 122.646 120.500 0.007 0.000 2.686 87 R HA 0.806 5.146 4.340 0.000 0.000 0.283 87 R C -1.576 174.457 176.300 -0.444 0.000 0.978 87 R CA -0.799 55.146 56.100 -0.260 0.000 0.897 87 R CB 1.524 31.584 30.300 -0.400 0.000 1.192 87 R HN 0.710 nan 8.270 nan 0.000 0.457 88 A N 3.451 125.970 122.820 -0.503 0.000 2.305 88 A HA 0.590 4.911 4.320 0.000 0.000 0.322 88 A C -1.604 175.610 177.584 -0.616 0.000 1.187 88 A CA -0.430 51.340 52.037 -0.445 0.000 0.825 88 A CB 0.531 19.499 19.000 -0.054 0.000 1.164 88 A HN 0.643 nan 8.150 nan 0.000 0.498 89 Y N 1.092 121.132 120.300 -0.433 0.000 2.391 89 Y HA 0.525 5.075 4.550 0.000 0.000 0.341 89 Y C -0.358 175.376 175.900 -0.278 0.000 0.965 89 Y CA -0.824 57.037 58.100 -0.399 0.000 1.067 89 Y CB 1.246 39.400 38.460 -0.509 0.000 1.199 89 Y HN 0.708 nan 8.280 nan 0.000 0.450 90 Y N -0.467 119.782 120.300 -0.084 0.000 2.509 90 Y HA 0.761 5.312 4.550 0.000 0.000 0.341 90 Y C -0.911 174.929 175.900 -0.099 0.000 1.038 90 Y CA -2.505 55.517 58.100 -0.131 0.000 1.089 90 Y CB 0.687 39.114 38.460 -0.056 0.000 1.241 90 Y HN 0.387 nan 8.280 nan 0.000 0.468 91 F N 1.974 121.998 119.950 0.123 0.000 2.563 91 F HA 0.138 4.666 4.527 0.000 0.000 0.363 91 F C 1.026 176.917 175.800 0.152 0.000 1.123 91 F CA -0.353 57.678 58.000 0.051 0.000 1.307 91 F CB 0.587 39.672 39.000 0.141 0.000 1.115 91 F HN 0.523 nan 8.300 nan 0.000 0.592 92 K N 1.729 122.283 120.400 0.257 0.000 2.453 92 K HA 0.212 4.533 4.320 0.000 0.000 0.280 92 K C 1.045 177.804 176.600 0.265 0.000 1.045 92 K CA 1.030 57.441 56.287 0.206 0.000 1.059 92 K CB -0.196 32.389 32.500 0.142 0.000 0.901 92 K HN 0.927 nan 8.250 nan 0.000 0.475 93 G N 3.924 112.887 108.800 0.272 0.000 2.199 93 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 93 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 93 G C -0.062 174.979 174.900 0.234 0.000 0.982 93 G CA -0.063 45.163 45.100 0.211 0.000 0.632 93 G HN 0.611 nan 8.290 nan 0.000 0.529 94 F N 2.327 122.418 119.950 0.235 0.000 2.495 94 F HA 0.487 5.014 4.527 0.000 0.000 0.365 94 F C 0.949 176.841 175.800 0.155 0.000 1.090 94 F CA -0.493 57.638 58.000 0.218 0.000 1.235 94 F CB 0.817 40.006 39.000 0.315 0.000 1.119 94 F HN 0.045 nan 8.300 nan 0.000 0.562 95 Q N 7.405 127.216 119.800 0.018 0.000 2.736 95 Q HA 0.195 4.535 4.340 0.000 0.000 0.234 95 Q C -0.472 175.752 176.000 0.372 0.000 1.354 95 Q CA 0.468 56.340 55.803 0.116 0.000 0.891 95 Q CB -0.124 28.599 28.738 -0.024 0.000 1.665 95 Q HN 0.621 nan 8.270 nan 0.000 0.563 96 I N 0.565 121.310 120.570 0.291 0.000 2.548 96 I HA 0.245 4.415 4.170 0.000 0.000 0.287 96 I C -0.053 176.005 176.117 -0.097 0.000 1.103 96 I CA -0.470 60.923 61.300 0.156 0.000 1.049 96 I CB 1.812 39.788 38.000 -0.040 0.000 1.232 96 I HN 0.321 nan 8.210 nan 0.000 0.429 97 T N 1.613 116.142 114.554 -0.042 0.000 2.849 97 T HA 0.099 4.449 4.350 0.000 0.000 0.284 97 T C 1.175 175.782 174.700 -0.155 0.000 1.004 97 T CA 0.316 62.364 62.100 -0.086 0.000 1.021 97 T CB 1.551 70.412 68.868 -0.012 0.000 1.013 97 T HN 0.726 nan 8.240 nan 0.000 0.527 98 T N 0.447 114.923 114.554 -0.129 0.000 2.995 98 T HA -0.086 4.264 4.350 0.000 0.000 0.269 98 T C 1.574 176.222 174.700 -0.087 0.000 1.091 98 T CA 1.257 63.288 62.100 -0.115 0.000 1.128 98 T CB -0.701 68.127 68.868 -0.066 0.000 0.891 98 T HN 0.590 nan 8.240 nan 0.000 0.492 99 N N 1.149 119.810 118.700 -0.065 0.000 2.188 99 N HA 0.005 4.745 4.740 0.000 0.000 0.184 99 N C 2.061 177.534 175.510 -0.061 0.000 1.018 99 N CA 1.130 54.149 53.050 -0.052 0.000 0.858 99 N CB -0.363 38.105 38.487 -0.033 0.000 0.989 99 N HN 0.603 nan 8.380 nan 0.000 0.426 100 Q N -0.243 119.519 119.800 -0.063 0.000 2.046 100 Q HA -0.032 4.309 4.340 0.000 0.000 0.200 100 Q C 1.582 177.437 176.000 -0.242 0.000 0.975 100 Q CA 0.727 56.480 55.803 -0.083 0.000 0.836 100 Q CB -0.063 28.665 28.738 -0.016 0.000 0.896 100 Q HN 0.161 nan 8.270 nan 0.000 0.428 101 L N 1.384 122.442 121.223 -0.275 0.000 2.013 101 L HA -0.232 4.108 4.340 0.000 0.000 0.212 101 L C 1.816 178.558 176.870 -0.212 0.000 1.073 101 L CA 1.727 56.383 54.840 -0.307 0.000 0.753 101 L CB -1.250 40.706 42.059 -0.171 0.000 0.890 101 L HN 0.292 nan 8.230 nan 0.000 0.432 102 N N -0.424 118.207 118.700 -0.115 0.000 2.069 102 N HA -0.233 4.507 4.740 0.000 0.000 0.191 102 N C 1.688 177.147 175.510 -0.085 0.000 1.031 102 N CA 1.575 54.584 53.050 -0.068 0.000 0.852 102 N CB -0.653 37.804 38.487 -0.050 0.000 1.018 102 N HN 0.520 nan 8.380 nan 0.000 0.423 103 N N 0.524 119.162 118.700 -0.104 0.000 2.142 103 N HA -0.050 4.690 4.740 0.000 0.000 0.186 103 N C 1.704 177.137 175.510 -0.129 0.000 1.023 103 N CA 0.491 53.491 53.050 -0.084 0.000 0.852 103 N CB 0.068 38.529 38.487 -0.042 0.000 0.998 103 N HN 0.114 nan 8.380 nan 0.000 0.424 104 L N -0.307 120.747 121.223 -0.281 0.000 2.027 104 L HA -0.055 4.285 4.340 0.000 0.000 0.206 104 L C 0.124 176.784 176.870 -0.350 0.000 1.074 104 L CA 0.805 55.360 54.840 -0.476 0.000 0.745 104 L CB -0.119 41.329 42.059 -1.018 0.000 0.898 104 L HN 0.093 nan 8.230 nan 0.000 0.433 105 F N -0.037 119.855 119.950 -0.097 0.000 2.371 105 F HA 0.324 4.851 4.527 0.000 0.000 0.343 105 F C -1.624 174.090 175.800 -0.143 0.000 1.150 105 F CA -3.367 54.553 58.000 -0.134 0.000 1.220 105 F CB -0.322 38.595 39.000 -0.139 0.000 1.475 105 F HN -0.121 nan 8.300 nan 0.000 0.521 106 P HA -0.145 nan 4.420 nan 0.000 0.225 106 P C 0.794 178.056 177.300 -0.064 0.000 1.148 106 P CA 1.206 64.290 63.100 -0.027 0.000 0.779 106 P CB 0.349 32.026 31.700 -0.037 0.000 0.780 107 E N 0.165 120.272 120.200 -0.155 0.000 2.274 107 E HA 0.032 4.383 4.350 0.000 0.000 0.194 107 E C 1.289 177.835 176.600 -0.090 0.000 0.996 107 E CA 0.957 57.204 56.400 -0.254 0.000 0.840 107 E CB -0.453 28.714 29.700 -0.889 0.000 0.772 107 E HN 0.203 nan 8.360 nan 0.000 0.491 108 A N 0.781 123.579 122.820 -0.037 0.000 3.105 108 A HA 0.269 4.589 4.320 0.000 0.000 0.297 108 A C -0.147 177.447 177.584 0.016 0.000 0.977 108 A CA -0.526 51.512 52.037 0.001 0.000 1.020 108 A CB 0.030 19.015 19.000 -0.025 0.000 1.098 108 A HN -0.039 nan 8.150 nan 0.000 0.497 109 T N 0.977 115.534 114.554 0.005 0.000 2.919 109 T HA 0.516 4.866 4.350 0.000 0.000 0.302 109 T C 0.756 175.453 174.700 -0.005 0.000 1.031 109 T CA 1.386 63.485 62.100 -0.002 0.000 1.127 109 T CB 0.793 69.656 68.868 -0.009 0.000 0.952 109 T HN 1.916 nan 8.240 nan 0.000 0.540 110 G N 0.892 109.688 108.800 -0.008 0.000 2.733 110 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 110 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 110 G C 0.837 175.736 174.900 -0.001 0.000 1.373 110 G CA -0.287 44.809 45.100 -0.006 0.000 0.838 110 G HN 1.351 nan 8.290 nan 0.000 0.588 111 V N -1.072 118.846 119.914 0.006 0.000 2.913 111 V HA -0.010 4.110 4.120 0.000 0.000 0.260 111 V C 2.461 178.556 176.094 0.002 0.000 1.098 111 V CA 2.739 65.050 62.300 0.019 0.000 1.121 111 V CB -0.477 31.363 31.823 0.028 0.000 0.714 111 V HN 1.206 nan 8.190 nan 0.000 0.487 112 S N 1.894 117.590 115.700 -0.007 0.000 2.387 112 S HA -0.147 4.323 4.470 0.000 0.000 0.230 112 S C 1.444 176.021 174.600 -0.039 0.000 1.035 112 S CA 2.006 60.195 58.200 -0.017 0.000 1.014 112 S CB -0.500 62.693 63.200 -0.013 0.000 0.836 112 S HN 0.825 nan 8.310 nan 0.000 0.466 113 N N 1.134 119.808 118.700 -0.044 0.000 2.282 113 N HA 0.194 4.934 4.740 0.000 0.000 0.240 113 N C -0.780 174.650 175.510 -0.132 0.000 1.182 113 N CA 0.087 53.088 53.050 -0.082 0.000 0.874 113 N CB 0.790 39.249 38.487 -0.047 0.000 1.126 113 N HN 0.489 nan 8.380 nan 0.000 0.516 114 Q N 0.745 120.485 119.800 -0.100 0.000 2.274 114 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 114 Q C -1.159 174.791 176.000 -0.084 0.000 1.015 114 Q CA -0.343 55.426 55.803 -0.056 0.000 0.775 114 Q CB 2.808 31.607 28.738 0.101 0.000 1.256 114 Q HN 0.077 nan 8.270 nan 0.000 0.442 115 Q N 2.357 121.998 119.800 -0.266 0.000 2.310 115 Q HA 0.230 4.571 4.340 0.000 0.000 0.270 115 Q C -1.238 174.430 176.000 -0.553 0.000 1.025 115 Q CA -0.419 55.205 55.803 -0.297 0.000 0.772 115 Q CB 1.782 30.371 28.738 -0.249 0.000 1.253 115 Q HN 0.644 nan 8.270 nan 0.000 0.450 116 E N 4.720 124.492 120.200 -0.714 0.000 2.324 116 E HA 0.135 4.485 4.350 0.000 0.000 0.271 116 E C -0.691 175.680 176.600 -0.381 0.000 1.028 116 E CA -0.245 55.579 56.400 -0.959 0.000 0.890 116 E CB 0.613 30.003 29.700 -0.515 0.000 1.004 116 E HN 0.603 nan 8.360 nan 0.000 0.431 117 L N 3.454 124.478 121.223 -0.332 0.000 2.473 117 L HA 0.121 4.462 4.340 0.000 0.000 0.268 117 L C 1.643 178.467 176.870 -0.077 0.000 1.215 117 L CA 0.257 54.977 54.840 -0.200 0.000 0.823 117 L CB 0.491 42.277 42.059 -0.456 0.000 1.099 117 L HN 0.841 nan 8.230 nan 0.000 0.483 118 G N 0.714 109.555 108.800 0.069 0.000 2.920 118 G HA2 -0.008 3.952 3.960 0.000 0.000 0.208 118 G HA3 -0.008 3.952 3.960 0.000 0.000 0.208 118 G C -0.147 174.914 174.900 0.268 0.000 1.159 118 G CA 0.266 45.465 45.100 0.166 0.000 0.784 118 G HN 0.603 nan 8.290 nan 0.000 0.535 119 Y N -2.469 117.917 120.300 0.142 0.000 2.553 119 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 119 Y C 0.433 176.489 175.900 0.261 0.000 1.019 119 Y CA -2.043 56.157 58.100 0.167 0.000 1.032 119 Y CB 0.676 39.227 38.460 0.152 0.000 1.284 119 Y HN 0.071 nan 8.280 nan 0.000 0.466 120 G N 0.542 109.499 108.800 0.261 0.000 2.563 120 G HA2 0.337 4.297 3.960 0.000 0.000 0.283 120 G HA3 0.337 4.297 3.960 0.000 0.000 0.283 120 G C 0.154 174.960 174.900 -0.156 0.000 1.309 120 G CA -0.348 44.834 45.100 0.136 0.000 1.022 120 G HN 0.943 nan 8.290 nan 0.000 0.501 121 E N -0.994 118.893 120.200 -0.522 0.000 2.371 121 E HA 0.044 4.394 4.350 0.000 0.000 0.194 121 E C 1.333 177.571 176.600 -0.603 0.000 1.012 121 E CA 0.475 56.143 56.400 -1.221 0.000 0.860 121 E CB -0.109 29.126 29.700 -0.775 0.000 0.811 121 E HN 0.350 nan 8.360 nan 0.000 0.502 122 S N -0.044 115.486 115.700 -0.284 0.000 2.573 122 S HA -0.047 4.423 4.470 0.000 0.000 0.277 122 S C 0.559 175.082 174.600 -0.128 0.000 1.346 122 S CA -0.575 57.509 58.200 -0.192 0.000 1.034 122 S CB 0.279 63.452 63.200 -0.045 0.000 0.879 122 S HN 0.175 nan 8.310 nan 0.000 0.528 123 Y N 2.184 122.525 120.300 0.069 0.000 2.207 123 Y HA 0.053 4.604 4.550 0.000 0.000 0.287 123 Y C -0.691 175.270 175.900 0.101 0.000 1.156 123 Y CA 1.006 59.160 58.100 0.091 0.000 1.182 123 Y CB -2.142 36.386 38.460 0.115 0.000 0.979 123 Y HN 0.582 nan 8.280 nan 0.000 0.521 124 P HA -0.110 nan 4.420 nan 0.000 0.222 124 P C 1.437 178.811 177.300 0.123 0.000 1.153 124 P CA 1.346 64.554 63.100 0.180 0.000 0.798 124 P CB 0.092 31.872 31.700 0.132 0.000 0.796 125 Q N -0.631 119.240 119.800 0.119 0.000 2.083 125 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 125 Q C 2.222 178.307 176.000 0.142 0.000 0.969 125 Q CA 1.192 57.078 55.803 0.138 0.000 0.838 125 Q CB -0.594 28.248 28.738 0.173 0.000 0.900 125 Q HN 0.349 nan 8.270 nan 0.000 0.436 126 I N 0.864 121.545 120.570 0.185 0.000 2.202 126 I HA -0.281 3.889 4.170 0.000 0.000 0.242 126 I C 2.438 178.581 176.117 0.045 0.000 1.091 126 I CA 1.078 62.479 61.300 0.169 0.000 1.368 126 I CB -0.441 37.721 38.000 0.270 0.000 1.058 126 I HN 0.189 nan 8.210 nan 0.000 0.410 127 Q N 0.659 120.523 119.800 0.106 0.000 2.152 127 Q HA -0.276 4.065 4.340 0.000 0.000 0.206 127 Q C 1.914 177.918 176.000 0.007 0.000 0.985 127 Q CA 2.127 57.968 55.803 0.064 0.000 0.863 127 Q CB -0.464 28.331 28.738 0.094 0.000 0.904 127 Q HN 0.523 nan 8.270 nan 0.000 0.422 128 N N 0.450 119.150 118.700 -0.001 0.000 2.142 128 N HA -0.134 4.607 4.740 0.000 0.000 0.186 128 N C 1.635 177.084 175.510 -0.102 0.000 1.023 128 N CA 1.401 54.433 53.050 -0.030 0.000 0.852 128 N CB -0.138 38.344 38.487 -0.007 0.000 0.998 128 N HN 0.215 nan 8.380 nan 0.000 0.424 129 A N -0.131 122.550 122.820 -0.231 0.000 2.015 129 A HA 0.133 4.453 4.320 0.000 0.000 0.219 129 A C 2.203 179.648 177.584 -0.231 0.000 1.163 129 A CA 1.627 53.434 52.037 -0.383 0.000 0.646 129 A CB -0.902 17.443 19.000 -1.092 0.000 0.806 129 A HN 0.476 nan 8.150 nan 0.000 0.448 130 A N -2.104 120.627 122.820 -0.149 0.000 2.021 130 A HA 0.396 4.716 4.320 0.000 0.000 0.216 130 A C 2.012 179.571 177.584 -0.042 0.000 1.163 130 A CA 1.350 53.345 52.037 -0.070 0.000 0.676 130 A CB -0.722 18.263 19.000 -0.025 0.000 0.818 130 A HN 1.827 nan 8.150 nan 0.000 0.453 131 G N -2.044 106.733 108.800 -0.038 0.000 2.159 131 G HA2 -0.098 3.862 3.960 0.000 0.000 0.256 131 G HA3 -0.098 3.862 3.960 0.000 0.000 0.256 131 G C 0.180 175.073 174.900 -0.012 0.000 0.977 131 G CA 0.489 45.576 45.100 -0.022 0.000 0.652 131 G HN 1.524 nan 8.290 nan 0.000 0.531 132 V N 0.820 120.730 119.914 -0.008 0.000 2.971 132 V HA 0.824 4.944 4.120 0.000 0.000 0.309 132 V C 0.609 176.704 176.094 0.002 0.000 1.130 132 V CA 0.488 62.785 62.300 -0.005 0.000 0.964 132 V CB 2.184 34.003 31.823 -0.007 0.000 1.029 132 V HN 1.085 nan 8.190 nan 0.000 0.427 133 T N 2.815 117.365 114.554 -0.006 0.000 2.849 133 T HA 0.401 4.751 4.350 0.000 0.000 0.284 133 T C 1.156 175.836 174.700 -0.033 0.000 1.004 133 T CA -0.137 61.955 62.100 -0.013 0.000 1.021 133 T CB 0.970 69.822 68.868 -0.027 0.000 1.013 133 T HN 0.718 nan 8.240 nan 0.000 0.527 134 R N 0.482 120.940 120.500 -0.070 0.000 2.094 134 R HA -0.170 4.170 4.340 0.000 0.000 0.239 134 R C 2.764 179.011 176.300 -0.089 0.000 1.137 134 R CA 2.148 58.183 56.100 -0.109 0.000 0.943 134 R CB -0.473 29.680 30.300 -0.244 0.000 0.850 134 R HN 0.694 nan 8.270 nan 0.000 0.433 135 Q N 0.300 120.043 119.800 -0.094 0.000 2.084 135 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 135 Q C 2.074 178.041 176.000 -0.055 0.000 0.978 135 Q CA 1.570 57.326 55.803 -0.078 0.000 0.844 135 Q CB -0.062 28.628 28.738 -0.079 0.000 0.898 135 Q HN 0.377 nan 8.270 nan 0.000 0.426 136 Q N -0.448 119.324 119.800 -0.046 0.000 2.124 136 Q HA -0.075 4.266 4.340 0.000 0.000 0.202 136 Q C 1.897 177.879 176.000 -0.030 0.000 0.977 136 Q CA 1.347 57.130 55.803 -0.034 0.000 0.850 136 Q CB -0.166 28.556 28.738 -0.026 0.000 0.901 136 Q HN 0.457 nan 8.270 nan 0.000 0.429 137 A N 0.269 123.071 122.820 -0.029 0.000 2.119 137 A HA 0.289 4.609 4.320 0.000 0.000 0.216 137 A C 1.085 178.655 177.584 -0.023 0.000 1.152 137 A CA 0.807 52.831 52.037 -0.020 0.000 0.708 137 A CB -0.674 18.319 19.000 -0.011 0.000 0.805 137 A HN 0.415 nan 8.150 nan 0.000 0.460 138 G N -1.753 107.029 108.800 -0.030 0.000 2.888 138 G HA2 -0.085 3.875 3.960 0.000 0.000 0.441 138 G HA3 -0.085 3.875 3.960 0.000 0.000 0.441 138 G C -0.592 174.294 174.900 -0.025 0.000 1.461 138 G CA -0.032 45.050 45.100 -0.030 0.000 0.897 138 G HN 0.822 nan 8.290 nan 0.000 0.547 139 L N 0.198 121.406 121.223 -0.024 0.000 2.371 139 L HA 0.914 5.254 4.340 0.000 0.000 0.262 139 L C 0.674 177.519 176.870 -0.041 0.000 1.006 139 L CA -0.203 54.626 54.840 -0.019 0.000 0.818 139 L CB 2.365 44.426 42.059 0.004 0.000 1.354 139 L HN 2.004 nan 8.230 nan 0.000 0.415 140 G N 0.395 109.156 108.800 -0.065 0.000 2.340 140 G HA2 0.238 4.198 3.960 0.000 0.000 0.300 140 G HA3 0.238 4.198 3.960 0.000 0.000 0.300 140 G C -0.094 174.706 174.900 -0.166 0.000 1.488 140 G CA -0.787 44.242 45.100 -0.120 0.000 0.878 140 G HN 0.278 nan 8.290 nan 0.000 0.618 141 I N 0.181 120.592 120.570 -0.266 0.000 2.202 141 I HA -0.086 4.084 4.170 0.000 0.000 0.242 141 I C 2.663 178.673 176.117 -0.179 0.000 1.091 141 I CA 1.572 62.718 61.300 -0.257 0.000 1.368 141 I CB -0.763 37.014 38.000 -0.372 0.000 1.058 141 I HN 0.644 nan 8.210 nan 0.000 0.410 142 K N 0.685 120.964 120.400 -0.201 0.000 2.097 142 K HA -0.145 4.176 4.320 0.000 0.000 0.205 142 K C 2.105 178.653 176.600 -0.087 0.000 1.050 142 K CA 0.992 57.197 56.287 -0.137 0.000 0.938 142 K CB -0.118 32.295 32.500 -0.145 0.000 0.718 142 K HN 0.211 nan 8.250 nan 0.000 0.442 143 K N 0.887 121.237 120.400 -0.083 0.000 2.020 143 K HA -0.196 4.124 4.320 0.000 0.000 0.212 143 K C 2.117 178.707 176.600 -0.016 0.000 1.050 143 K CA 1.390 57.650 56.287 -0.046 0.000 0.929 143 K CB -0.302 32.172 32.500 -0.044 0.000 0.714 143 K HN 0.008 nan 8.250 nan 0.000 0.443 144 L N 1.035 122.247 121.223 -0.018 0.000 1.989 144 L HA -0.197 4.143 4.340 0.000 0.000 0.211 144 L C 2.179 179.088 176.870 0.065 0.000 1.071 144 L CA 2.231 57.095 54.840 0.040 0.000 0.749 144 L CB -0.969 41.105 42.059 0.025 0.000 0.890 144 L HN 0.192 nan 8.230 nan 0.000 0.431 145 A N -0.914 121.908 122.820 0.004 0.000 1.908 145 A HA -0.267 4.053 4.320 0.000 0.000 0.218 145 A C 2.266 179.838 177.584 -0.020 0.000 1.181 145 A CA 1.839 53.870 52.037 -0.011 0.000 0.627 145 A CB -0.771 18.204 19.000 -0.042 0.000 0.818 145 A HN 0.600 nan 8.150 nan 0.000 0.445 146 E N 0.727 120.913 120.200 -0.023 0.000 2.072 146 E HA -0.148 4.203 4.350 0.000 0.000 0.191 146 E C 2.169 178.759 176.600 -0.016 0.000 0.985 146 E CA 1.818 58.201 56.400 -0.028 0.000 0.801 146 E CB -0.354 29.328 29.700 -0.030 0.000 0.750 146 E HN 0.666 nan 8.360 nan 0.000 0.452 147 S N -0.353 115.361 115.700 0.024 0.000 2.419 147 S HA -0.189 4.281 4.470 0.000 0.000 0.233 147 S C 2.120 176.727 174.600 0.012 0.000 1.016 147 S CA 1.265 59.502 58.200 0.062 0.000 0.974 147 S CB -0.354 62.931 63.200 0.143 0.000 0.786 147 S HN 0.361 nan 8.310 nan 0.000 0.492 148 M N 2.330 121.903 119.600 -0.045 0.000 2.319 148 M HA -0.077 4.403 4.480 0.000 0.000 0.265 148 M C 2.361 178.501 176.300 -0.267 0.000 1.068 148 M CA 1.650 56.752 55.300 -0.329 0.000 1.118 148 M CB -0.642 31.805 32.600 -0.256 0.000 1.395 148 M HN 0.698 nan 8.290 nan 0.000 0.435 149 T N -1.342 113.126 114.554 -0.143 0.000 2.822 149 T HA -0.164 4.186 4.350 0.000 0.000 0.270 149 T C 1.460 176.087 174.700 -0.121 0.000 1.064 149 T CA 1.113 63.144 62.100 -0.116 0.000 1.131 149 T CB -0.404 68.418 68.868 -0.076 0.000 0.858 149 T HN 0.377 nan 8.240 nan 0.000 0.483 150 K N 1.146 121.471 120.400 -0.125 0.000 2.444 150 K HA 0.210 4.530 4.320 0.000 0.000 0.193 150 K C 1.933 178.452 176.600 -0.135 0.000 1.024 150 K CA 0.767 56.992 56.287 -0.102 0.000 1.077 150 K CB 0.523 32.985 32.500 -0.064 0.000 0.833 150 K HN 0.613 nan 8.250 nan 0.000 0.517 151 V N -3.069 116.711 119.914 -0.225 0.000 3.497 151 V HA 0.229 4.349 4.120 0.000 0.000 0.272 151 V C 0.254 176.248 176.094 -0.168 0.000 1.474 151 V CA -0.386 61.784 62.300 -0.217 0.000 1.025 151 V CB -0.012 31.576 31.823 -0.391 0.000 0.820 151 V HN -0.016 nan 8.190 nan 0.000 0.437 152 N N 2.718 121.301 118.700 -0.194 0.000 2.508 152 N HA 0.384 5.124 4.740 0.000 0.000 0.253 152 N C 1.131 176.570 175.510 -0.118 0.000 1.145 152 N CA 1.054 54.014 53.050 -0.150 0.000 0.973 152 N CB 0.060 38.453 38.487 -0.156 0.000 1.305 152 N HN 0.865 nan 8.380 nan 0.000 0.506 153 G N 1.760 110.489 108.800 -0.117 0.000 2.246 153 G HA2 -0.195 3.766 3.960 0.000 0.000 0.273 153 G HA3 -0.195 3.766 3.960 0.000 0.000 0.273 153 G C -0.040 174.806 174.900 -0.090 0.000 1.055 153 G CA 0.745 45.771 45.100 -0.124 0.000 0.851 153 G HN 0.924 nan 8.290 nan 0.000 0.500 154 V N -4.188 115.682 119.914 -0.072 0.000 3.160 154 V HA 0.978 5.099 4.120 0.000 0.000 0.310 154 V C 0.547 176.621 176.094 -0.033 0.000 1.181 154 V CA -0.701 61.567 62.300 -0.054 0.000 1.047 154 V CB 1.506 33.295 31.823 -0.057 0.000 1.068 154 V HN 1.882 nan 8.190 nan 0.000 0.441 155 A N 1.773 124.579 122.820 -0.024 0.000 2.498 155 A HA 0.466 4.787 4.320 0.000 0.000 0.239 155 A C 0.559 178.139 177.584 -0.005 0.000 1.068 155 A CA 0.015 52.048 52.037 -0.006 0.000 0.766 155 A CB -0.073 18.924 19.000 -0.005 0.000 1.003 155 A HN 1.162 nan 8.150 nan 0.000 0.497 156 R N 2.243 122.751 120.500 0.013 0.000 2.370 156 R HA 0.361 4.701 4.340 0.000 0.000 0.309 156 R C -1.417 174.883 176.300 -0.000 0.000 1.059 156 R CA -0.066 56.031 56.100 -0.005 0.000 0.981 156 R CB 0.196 30.494 30.300 -0.003 0.000 0.972 156 R HN 0.387 nan 8.270 nan 0.000 0.437 157 V N 5.701 125.609 119.914 -0.010 0.000 2.350 157 V HA 0.048 4.168 4.120 0.000 0.000 0.285 157 V C 1.299 177.397 176.094 0.007 0.000 1.014 157 V CA -0.467 61.832 62.300 -0.000 0.000 0.831 157 V CB 1.153 32.971 31.823 -0.008 0.000 1.000 157 V HN 1.015 nan 8.190 nan 0.000 0.433 158 E N 5.433 125.649 120.200 0.026 0.000 2.086 158 E HA -0.305 4.045 4.350 0.000 0.000 0.200 158 E C 2.004 178.612 176.600 0.014 0.000 1.012 158 E CA 2.371 58.803 56.400 0.053 0.000 0.812 158 E CB 0.106 29.848 29.700 0.070 0.000 0.743 158 E HN 0.801 nan 8.360 nan 0.000 0.453 159 K N -0.063 120.328 120.400 -0.013 0.000 2.097 159 K HA -0.176 4.144 4.320 0.000 0.000 0.205 159 K C 1.536 178.131 176.600 -0.008 0.000 1.050 159 K CA 1.637 57.905 56.287 -0.032 0.000 0.938 159 K CB -0.127 32.356 32.500 -0.028 0.000 0.718 159 K HN 0.045 nan 8.250 nan 0.000 0.442 160 D N 1.588 121.987 120.400 -0.001 0.000 2.092 160 D HA -0.213 4.428 4.640 0.000 0.000 0.193 160 D C 1.942 178.261 176.300 0.030 0.000 0.994 160 D CA 1.529 55.532 54.000 0.005 0.000 0.828 160 D CB -0.307 40.485 40.800 -0.014 0.000 0.963 160 D HN 0.515 nan 8.370 nan 0.000 0.450 161 E N 0.637 120.853 120.200 0.026 0.000 2.058 161 E HA -0.216 4.134 4.350 0.000 0.000 0.194 161 E C 1.957 178.628 176.600 0.117 0.000 0.997 161 E CA 1.345 57.772 56.400 0.044 0.000 0.801 161 E CB -0.072 29.653 29.700 0.041 0.000 0.746 161 E HN 0.169 nan 8.360 nan 0.000 0.450 162 A N 1.006 123.897 122.820 0.117 0.000 1.933 162 A HA -0.152 4.168 4.320 0.000 0.000 0.218 162 A C 2.131 179.764 177.584 0.082 0.000 1.175 162 A CA 1.327 53.435 52.037 0.117 0.000 0.628 162 A CB -0.575 18.356 19.000 -0.115 0.000 0.814 162 A HN 0.408 nan 8.150 nan 0.000 0.444 163 L N -1.374 119.883 121.223 0.057 0.000 2.056 163 L HA -0.025 4.315 4.340 0.000 0.000 0.207 163 L C 2.147 179.055 176.870 0.063 0.000 1.078 163 L CA 2.180 57.051 54.840 0.051 0.000 0.749 163 L CB -0.941 41.142 42.059 0.039 0.000 0.901 163 L HN 0.437 nan 8.230 nan 0.000 0.433 164 F N -0.043 119.878 119.950 -0.048 0.000 2.095 164 F HA -0.232 4.295 4.527 0.000 0.000 0.298 164 F C 2.037 177.809 175.800 -0.047 0.000 1.104 164 F CA 1.932 59.884 58.000 -0.080 0.000 1.232 164 F CB -0.594 38.303 39.000 -0.172 0.000 0.987 164 F HN 0.075 nan 8.300 nan 0.000 0.475 165 L N -0.191 120.810 121.223 -0.370 0.000 2.083 165 L HA -0.233 4.108 4.340 0.000 0.000 0.209 165 L C 2.706 179.522 176.870 -0.089 0.000 1.083 165 L CA 1.033 55.677 54.840 -0.326 0.000 0.752 165 L CB -0.788 41.296 42.059 0.041 0.000 0.899 165 L HN 0.314 nan 8.230 nan 0.000 0.433 166 L N -0.018 121.220 121.223 0.024 0.000 2.012 166 L HA -0.280 4.060 4.340 0.000 0.000 0.210 166 L C 2.482 179.391 176.870 0.065 0.000 1.073 166 L CA 1.912 56.819 54.840 0.112 0.000 0.748 166 L CB -0.155 41.960 42.059 0.093 0.000 0.891 166 L HN 0.248 nan 8.230 nan 0.000 0.431 167 I N -1.572 118.982 120.570 -0.027 0.000 2.286 167 I HA -0.243 3.928 4.170 0.000 0.000 0.245 167 I C 2.466 178.560 176.117 -0.038 0.000 1.104 167 I CA 0.728 62.016 61.300 -0.020 0.000 1.397 167 I CB -0.149 37.841 38.000 -0.016 0.000 1.072 167 I HN 0.078 nan 8.210 nan 0.000 0.417 168 V N 1.172 120.971 119.914 -0.192 0.000 2.515 168 V HA -0.171 3.950 4.120 0.000 0.000 0.250 168 V C 2.513 178.599 176.094 -0.014 0.000 1.058 168 V CA 1.895 64.092 62.300 -0.171 0.000 1.064 168 V CB 0.077 31.588 31.823 -0.520 0.000 0.675 168 V HN 0.418 nan 8.190 nan 0.000 0.461 169 V N -1.625 118.299 119.914 0.016 0.000 2.594 169 V HA -0.265 3.855 4.120 0.000 0.000 0.253 169 V C 2.073 178.263 176.094 0.159 0.000 1.069 169 V CA 2.203 64.572 62.300 0.114 0.000 1.082 169 V CB -0.889 31.018 31.823 0.140 0.000 0.680 169 V HN 0.649 nan 8.190 nan 0.000 0.469 170 Q N -0.884 119.015 119.800 0.165 0.000 2.163 170 Q HA 0.105 4.446 4.340 0.000 0.000 0.198 170 Q C 2.300 178.401 176.000 0.169 0.000 0.954 170 Q CA 1.254 57.158 55.803 0.169 0.000 0.851 170 Q CB -0.169 28.647 28.738 0.129 0.000 0.928 170 Q HN 0.478 nan 8.270 nan 0.000 0.459 171 M N -0.133 119.566 119.600 0.165 0.000 2.296 171 M HA -0.082 4.399 4.480 0.000 0.000 0.265 171 M C 1.862 178.385 176.300 0.371 0.000 1.064 171 M CA 1.125 56.575 55.300 0.249 0.000 1.109 171 M CB -0.212 32.489 32.600 0.169 0.000 1.396 171 M HN 0.079 nan 8.290 nan 0.000 0.430 172 V N -1.402 118.677 119.914 0.276 0.000 2.784 172 V HA 0.176 4.296 4.120 0.000 0.000 0.231 172 V C 2.409 178.576 176.094 0.122 0.000 1.128 172 V CA 1.328 63.799 62.300 0.286 0.000 1.178 172 V CB -1.080 30.933 31.823 0.317 0.000 0.943 172 V HN 0.381 nan 8.190 nan 0.000 0.500 173 G N 0.103 108.965 108.800 0.103 0.000 2.453 173 G HA2 -0.199 3.762 3.960 0.000 0.000 0.215 173 G HA3 -0.199 3.762 3.960 0.000 0.000 0.215 173 G C 1.367 176.251 174.900 -0.027 0.000 1.201 173 G CA 0.904 46.021 45.100 0.028 0.000 0.784 173 G HN 0.474 nan 8.290 nan 0.000 0.545 174 E N 0.939 121.180 120.200 0.069 0.000 2.106 174 E HA -0.040 4.310 4.350 0.000 0.000 0.192 174 E C 2.874 179.538 176.600 0.106 0.000 0.984 174 E CA 0.948 57.412 56.400 0.106 0.000 0.806 174 E CB -0.453 29.370 29.700 0.204 0.000 0.750 174 E HN 0.378 nan 8.360 nan 0.000 0.458 175 A N 1.374 124.259 122.820 0.108 0.000 2.015 175 A HA 0.007 4.327 4.320 0.000 0.000 0.219 175 A C 2.355 179.915 177.584 -0.040 0.000 1.163 175 A CA 1.593 53.693 52.037 0.104 0.000 0.646 175 A CB -0.302 18.816 19.000 0.197 0.000 0.806 175 A HN 0.249 nan 8.150 nan 0.000 0.448 176 A N -0.198 122.544 122.820 -0.130 0.000 1.970 176 A HA -0.037 4.283 4.320 0.000 0.000 0.216 176 A C 2.187 179.583 177.584 -0.313 0.000 1.170 176 A CA 1.157 53.054 52.037 -0.234 0.000 0.645 176 A CB -0.335 18.509 19.000 -0.259 0.000 0.816 176 A HN 0.520 nan 8.150 nan 0.000 0.447 177 R N -1.940 118.277 120.500 -0.471 0.000 2.092 177 R HA 0.029 4.369 4.340 0.000 0.000 0.231 177 R C -0.629 175.189 176.300 -0.804 0.000 1.119 177 R CA 0.830 56.374 56.100 -0.926 0.000 0.970 177 R CB -0.103 29.263 30.300 -1.557 0.000 0.864 177 R HN 0.479 nan 8.270 nan 0.000 0.440 178 F N -0.240 119.597 119.950 -0.188 0.000 2.553 178 F HA 0.292 4.820 4.527 0.000 0.000 0.335 178 F C 0.775 176.586 175.800 0.018 0.000 1.148 178 F CA -0.856 57.121 58.000 -0.038 0.000 0.963 178 F CB 1.836 40.861 39.000 0.042 0.000 1.217 178 F HN -0.345 nan 8.300 nan 0.000 0.441 179 K N 1.743 122.249 120.400 0.177 0.000 2.211 179 K HA -0.222 4.098 4.320 0.000 0.000 0.204 179 K C 1.593 178.306 176.600 0.189 0.000 1.047 179 K CA 1.293 57.655 56.287 0.126 0.000 0.935 179 K CB -0.106 32.435 32.500 0.069 0.000 0.728 179 K HN 0.676 nan 8.250 nan 0.000 0.452 180 Y N 1.079 121.487 120.300 0.181 0.000 2.139 180 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 180 Y C 1.718 177.680 175.900 0.104 0.000 1.179 180 Y CA 1.721 59.907 58.100 0.144 0.000 1.161 180 Y CB 0.051 38.596 38.460 0.141 0.000 0.970 180 Y HN 0.006 nan 8.280 nan 0.000 0.511 181 I N -0.646 120.091 120.570 0.278 0.000 2.400 181 I HA -0.187 3.983 4.170 0.000 0.000 0.248 181 I C 2.422 178.644 176.117 0.176 0.000 1.109 181 I CA 1.259 62.679 61.300 0.199 0.000 1.425 181 I CB -0.479 37.653 38.000 0.220 0.000 1.094 181 I HN 0.243 nan 8.210 nan 0.000 0.425 182 E N 1.696 122.008 120.200 0.186 0.000 2.049 182 E HA -0.286 4.064 4.350 0.000 0.000 0.198 182 E C 1.874 178.584 176.600 0.183 0.000 1.007 182 E CA 1.826 58.361 56.400 0.226 0.000 0.809 182 E CB 0.006 29.740 29.700 0.057 0.000 0.749 182 E HN 0.392 nan 8.360 nan 0.000 0.450 183 N N 0.658 119.401 118.700 0.072 0.000 2.149 183 N HA -0.153 4.587 4.740 0.000 0.000 0.188 183 N C 2.022 177.523 175.510 -0.015 0.000 1.019 183 N CA 0.854 53.910 53.050 0.008 0.000 0.857 183 N CB -0.364 38.092 38.487 -0.051 0.000 0.997 183 N HN 0.252 nan 8.380 nan 0.000 0.426 184 L N 0.318 121.511 121.223 -0.049 0.000 2.042 184 L HA -0.155 4.186 4.340 0.000 0.000 0.210 184 L C 2.093 178.984 176.870 0.034 0.000 1.076 184 L CA 0.865 55.675 54.840 -0.050 0.000 0.749 184 L CB -0.291 41.728 42.059 -0.067 0.000 0.893 184 L HN 0.003 nan 8.230 nan 0.000 0.432 185 V N -0.021 119.953 119.914 0.100 0.000 2.307 185 V HA -0.300 3.820 4.120 0.000 0.000 0.245 185 V C 2.371 178.605 176.094 0.232 0.000 1.045 185 V CA 1.607 63.991 62.300 0.141 0.000 1.024 185 V CB -0.417 31.494 31.823 0.146 0.000 0.651 185 V HN 0.351 nan 8.190 nan 0.000 0.449 186 L N 0.456 121.795 121.223 0.194 0.000 2.079 186 L HA -0.186 4.154 4.340 0.000 0.000 0.210 186 L C 2.062 178.984 176.870 0.088 0.000 1.081 186 L CA 1.499 56.392 54.840 0.087 0.000 0.752 186 L CB -0.655 41.414 42.059 0.018 0.000 0.896 186 L HN 0.430 nan 8.230 nan 0.000 0.433 187 N N -0.237 118.503 118.700 0.065 0.000 2.398 187 N HA -0.024 4.716 4.740 0.000 0.000 0.188 187 N C 0.454 175.998 175.510 0.056 0.000 1.122 187 N CA 0.449 53.522 53.050 0.038 0.000 0.866 187 N CB 0.142 38.624 38.487 -0.008 0.000 0.970 187 N HN 0.383 nan 8.380 nan 0.000 0.462 188 N N -0.265 118.491 118.700 0.093 0.000 2.451 188 N HA 0.075 4.816 4.740 0.000 0.000 0.271 188 N C 0.276 175.845 175.510 0.097 0.000 1.410 188 N CA -0.196 52.894 53.050 0.066 0.000 0.884 188 N CB 0.299 38.799 38.487 0.021 0.000 1.332 188 N HN 0.021 nan 8.380 nan 0.000 0.498 189 F N 2.027 121.961 119.950 -0.026 0.000 2.060 189 F HA -0.023 4.505 4.527 0.000 0.000 0.295 189 F C 1.421 177.202 175.800 -0.032 0.000 1.120 189 F CA 1.397 59.378 58.000 -0.033 0.000 1.205 189 F CB 0.308 39.299 39.000 -0.014 0.000 0.986 189 F HN -0.005 nan 8.300 nan 0.000 0.470 190 D N -0.056 120.384 120.400 0.065 0.000 2.358 190 D HA 0.049 4.689 4.640 0.000 0.000 0.224 190 D C 0.672 176.942 176.300 -0.050 0.000 1.123 190 D CA 0.449 54.430 54.000 -0.031 0.000 0.833 190 D CB -0.344 40.495 40.800 0.066 0.000 0.946 190 D HN 0.268 nan 8.370 nan 0.000 0.505 191 T N -3.307 111.213 114.554 -0.056 0.000 2.897 191 T HA 0.549 4.899 4.350 0.000 0.000 0.278 191 T C 1.465 176.127 174.700 -0.063 0.000 0.981 191 T CA -0.430 61.644 62.100 -0.044 0.000 0.973 191 T CB 2.256 71.108 68.868 -0.026 0.000 1.092 191 T HN -0.112 nan 8.240 nan 0.000 0.543 192 A N 0.912 123.703 122.820 -0.047 0.000 1.855 192 A HA 0.047 4.367 4.320 0.000 0.000 0.215 192 A C 2.290 179.842 177.584 -0.053 0.000 1.191 192 A CA 0.851 52.859 52.037 -0.049 0.000 0.613 192 A CB -0.636 18.342 19.000 -0.037 0.000 0.829 192 A HN 0.780 nan 8.150 nan 0.000 0.442 193 K N -0.413 119.960 120.400 -0.045 0.000 2.365 193 K HA 0.080 4.400 4.320 0.000 0.000 0.197 193 K C 0.357 176.927 176.600 -0.050 0.000 1.042 193 K CA 0.573 56.834 56.287 -0.043 0.000 0.987 193 K CB -0.105 32.375 32.500 -0.034 0.000 0.779 193 K HN 0.675 nan 8.250 nan 0.000 0.484 194 E N -0.288 119.878 120.200 -0.057 0.000 3.600 194 E HA -0.265 4.085 4.350 0.000 0.000 0.319 194 E C -0.324 176.253 176.600 -0.038 0.000 1.543 194 E CA 1.367 57.733 56.400 -0.057 0.000 2.100 194 E CB -0.602 29.045 29.700 -0.089 0.000 1.919 194 E HN -0.103 nan 8.360 nan 0.000 0.446 195 V N 1.732 121.625 119.914 -0.035 0.000 2.370 195 V HA 0.254 4.374 4.120 0.000 0.000 0.257 195 V C 0.094 176.170 176.094 -0.031 0.000 1.064 195 V CA 0.561 62.845 62.300 -0.027 0.000 0.975 195 V CB 0.221 32.034 31.823 -0.016 0.000 1.067 195 V HN 0.408 nan 8.190 nan 0.000 0.485 196 E N 6.143 126.323 120.200 -0.032 0.000 2.397 196 E HA 0.410 4.760 4.350 0.000 0.000 0.293 196 E C -2.750 173.830 176.600 -0.034 0.000 0.930 196 E CA -1.180 55.200 56.400 -0.034 0.000 0.793 196 E CB 2.684 32.364 29.700 -0.033 0.000 1.259 196 E HN 0.543 nan 8.360 nan 0.000 0.406 197 P HA 0.171 nan 4.420 nan 0.000 0.276 197 P C -0.266 177.008 177.300 -0.043 0.000 1.252 197 P CA -0.540 62.536 63.100 -0.040 0.000 0.802 197 P CB 0.745 32.420 31.700 -0.042 0.000 1.035 198 V N 3.343 123.228 119.914 -0.048 0.000 2.475 198 V HA 0.013 4.133 4.120 0.000 0.000 0.292 198 V C -1.771 174.289 176.094 -0.056 0.000 1.003 198 V CA -0.688 61.582 62.300 -0.049 0.000 1.120 198 V CB -0.671 31.113 31.823 -0.065 0.000 0.937 198 V HN 0.612 nan 8.190 nan 0.000 0.476 199 P HA 0.040 nan 4.420 nan 0.000 0.266 199 P C 0.523 177.776 177.300 -0.078 0.000 1.193 199 P CA -0.049 63.019 63.100 -0.054 0.000 0.770 199 P CB 0.541 32.225 31.700 -0.026 0.000 0.836 200 D N 1.970 122.309 120.400 -0.102 0.000 2.158 200 D HA -0.181 4.459 4.640 0.000 0.000 0.197 200 D C 1.775 177.987 176.300 -0.148 0.000 0.995 200 D CA 1.481 55.408 54.000 -0.122 0.000 0.846 200 D CB -0.200 40.527 40.800 -0.122 0.000 0.941 200 D HN 0.424 nan 8.370 nan 0.000 0.456 201 R N 0.180 120.561 120.500 -0.200 0.000 2.152 201 R HA -0.045 4.295 4.340 0.000 0.000 0.232 201 R C 2.301 178.460 176.300 -0.235 0.000 1.117 201 R CA 0.369 56.283 56.100 -0.309 0.000 0.981 201 R CB -0.165 29.740 30.300 -0.659 0.000 0.870 201 R HN 0.124 nan 8.270 nan 0.000 0.451 202 V N 1.399 121.241 119.914 -0.120 0.000 2.270 202 V HA -0.232 3.888 4.120 0.000 0.000 0.245 202 V C 2.289 178.281 176.094 -0.170 0.000 1.043 202 V CA 1.447 63.683 62.300 -0.106 0.000 1.014 202 V CB -0.328 31.493 31.823 -0.003 0.000 0.645 202 V HN 0.217 nan 8.190 nan 0.000 0.447 203 I N -0.166 120.309 120.570 -0.159 0.000 2.248 203 I HA -0.263 3.907 4.170 0.000 0.000 0.248 203 I C 2.354 178.377 176.117 -0.157 0.000 1.107 203 I CA 1.926 63.113 61.300 -0.190 0.000 1.373 203 I CB -1.046 36.835 38.000 -0.198 0.000 1.055 203 I HN 0.281 nan 8.210 nan 0.000 0.418 204 I N 0.390 120.887 120.570 -0.122 0.000 2.142 204 I HA -0.305 3.865 4.170 0.000 0.000 0.240 204 I C 2.636 178.714 176.117 -0.066 0.000 1.078 204 I CA 1.274 62.542 61.300 -0.054 0.000 1.343 204 I CB -0.329 37.691 38.000 0.034 0.000 1.046 204 I HN 0.146 nan 8.210 nan 0.000 0.405 205 L N 0.477 121.586 121.223 -0.191 0.000 2.013 205 L HA -0.258 4.082 4.340 0.000 0.000 0.212 205 L C 2.458 179.169 176.870 -0.266 0.000 1.073 205 L CA 1.678 56.259 54.840 -0.431 0.000 0.753 205 L CB -0.807 40.605 42.059 -1.079 0.000 0.890 205 L HN 0.292 nan 8.230 nan 0.000 0.432 206 E N -0.306 119.780 120.200 -0.189 0.000 2.273 206 E HA -0.243 4.107 4.350 0.000 0.000 0.198 206 E C 1.571 178.316 176.600 0.242 0.000 1.002 206 E CA 0.986 57.457 56.400 0.117 0.000 0.828 206 E CB -0.291 29.448 29.700 0.065 0.000 0.747 206 E HN 0.499 nan 8.360 nan 0.000 0.491 207 N N 0.118 118.909 118.700 0.151 0.000 2.336 207 N HA 0.001 4.741 4.740 0.000 0.000 0.189 207 N C 0.457 176.092 175.510 0.209 0.000 1.113 207 N CA 0.108 53.273 53.050 0.191 0.000 0.858 207 N CB 0.353 38.910 38.487 0.117 0.000 0.970 207 N HN 0.073 nan 8.380 nan 0.000 0.471 208 N N -0.577 118.282 118.700 0.264 0.000 2.232 208 N HA -0.015 4.725 4.740 0.000 0.000 0.240 208 N C 0.408 176.153 175.510 0.392 0.000 1.307 208 N CA -0.291 52.906 53.050 0.245 0.000 0.859 208 N CB 0.053 38.622 38.487 0.136 0.000 1.260 208 N HN 0.269 nan 8.380 nan 0.000 0.501 209 W N 2.477 123.980 121.300 0.339 0.000 2.333 209 W HA -0.022 4.638 4.660 0.000 0.000 0.316 209 W C 2.029 178.647 176.519 0.164 0.000 1.215 209 W CA 2.169 59.692 57.345 0.296 0.000 1.278 209 W CB -0.759 28.805 29.460 0.173 0.000 1.154 209 W HN 0.051 nan 8.180 nan 0.000 0.486 210 G N 1.429 110.284 108.800 0.090 0.000 2.514 210 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 210 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 210 G C 1.587 176.432 174.900 -0.090 0.000 1.198 210 G CA 1.249 46.279 45.100 -0.117 0.000 0.780 210 G HN 0.347 nan 8.290 nan 0.000 0.565 211 L N 0.326 121.539 121.223 -0.018 0.000 2.013 211 L HA -0.043 4.298 4.340 0.000 0.000 0.212 211 L C 2.845 179.660 176.870 -0.091 0.000 1.073 211 L CA 1.729 56.532 54.840 -0.061 0.000 0.753 211 L CB -0.617 41.415 42.059 -0.045 0.000 0.890 211 L HN 0.267 nan 8.230 nan 0.000 0.432 212 L N -0.538 120.687 121.223 0.003 0.000 2.131 212 L HA -0.193 4.147 4.340 0.000 0.000 0.210 212 L C 2.589 179.517 176.870 0.097 0.000 1.092 212 L CA 1.133 56.005 54.840 0.053 0.000 0.759 212 L CB -0.422 41.805 42.059 0.281 0.000 0.903 212 L HN 0.245 nan 8.230 nan 0.000 0.435 213 S N -0.459 115.259 115.700 0.031 0.000 2.368 213 S HA -0.112 4.358 4.470 0.000 0.000 0.224 213 S C 2.038 176.467 174.600 -0.284 0.000 1.029 213 S CA 0.959 59.110 58.200 -0.082 0.000 0.988 213 S CB -0.138 62.967 63.200 -0.157 0.000 0.838 213 S HN 0.367 nan 8.310 nan 0.000 0.462 214 R N 1.396 121.752 120.500 -0.240 0.000 2.073 214 R HA -0.016 4.324 4.340 0.000 0.000 0.234 214 R C 2.623 178.765 176.300 -0.264 0.000 1.134 214 R CA 1.340 57.276 56.100 -0.273 0.000 0.952 214 R CB -0.601 29.583 30.300 -0.194 0.000 0.850 214 R HN 0.400 nan 8.270 nan 0.000 0.433 215 A N 1.281 123.976 122.820 -0.208 0.000 1.940 215 A HA -0.134 4.186 4.320 0.000 0.000 0.219 215 A C 2.351 179.948 177.584 0.023 0.000 1.176 215 A CA 1.751 53.698 52.037 -0.149 0.000 0.631 215 A CB -0.598 18.157 19.000 -0.407 0.000 0.814 215 A HN 0.425 nan 8.150 nan 0.000 0.446 216 A N -0.350 122.436 122.820 -0.056 0.000 1.969 216 A HA -0.115 4.205 4.320 0.000 0.000 0.218 216 A C 2.080 179.488 177.584 -0.292 0.000 1.169 216 A CA 1.817 53.783 52.037 -0.118 0.000 0.635 216 A CB -0.390 18.204 19.000 -0.676 0.000 0.810 216 A HN 0.566 nan 8.150 nan 0.000 0.445 217 K N -0.024 120.044 120.400 -0.552 0.000 2.211 217 K HA -0.109 4.211 4.320 0.000 0.000 0.203 217 K C 1.220 177.629 176.600 -0.318 0.000 1.050 217 K CA 1.695 57.557 56.287 -0.708 0.000 0.945 217 K CB -0.132 31.715 32.500 -1.089 0.000 0.732 217 K HN 0.567 nan 8.250 nan 0.000 0.451 218 T N -2.257 112.176 114.554 -0.202 0.000 3.174 218 T HA 0.459 4.809 4.350 0.000 0.000 0.269 218 T C 0.165 174.840 174.700 -0.040 0.000 1.017 218 T CA -0.450 61.585 62.100 -0.108 0.000 0.899 218 T CB 0.633 69.444 68.868 -0.095 0.000 1.077 218 T HN 0.180 nan 8.240 nan 0.000 0.552 219 A N 1.623 124.427 122.820 -0.027 0.000 2.332 219 A HA 0.659 4.979 4.320 0.000 0.000 0.258 219 A C -0.157 177.402 177.584 -0.041 0.000 1.087 219 A CA -0.772 51.255 52.037 -0.017 0.000 0.802 219 A CB 0.094 19.054 19.000 -0.067 0.000 1.042 219 A HN 0.526 nan 8.150 nan 0.000 0.489 220 N N 1.102 119.773 118.700 -0.049 0.000 2.511 220 N HA 0.363 5.103 4.740 0.000 0.000 0.249 220 N C -0.978 174.500 175.510 -0.053 0.000 0.971 220 N CA -0.336 52.689 53.050 -0.041 0.000 0.938 220 N CB 0.625 39.094 38.487 -0.029 0.000 1.131 220 N HN 0.717 nan 8.380 nan 0.000 0.505 221 N N 1.837 120.511 118.700 -0.043 0.000 2.725 221 N HA -0.236 4.505 4.740 0.000 0.000 0.251 221 N C 0.562 176.028 175.510 -0.074 0.000 1.031 221 N CA 0.393 53.416 53.050 -0.044 0.000 0.720 221 N CB -0.766 37.699 38.487 -0.036 0.000 0.930 221 N HN 0.955 nan 8.380 nan 0.000 0.543 222 G N -2.025 106.714 108.800 -0.101 0.000 2.148 222 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 222 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 222 G C 0.034 174.726 174.900 -0.346 0.000 0.981 222 G CA 0.316 45.304 45.100 -0.186 0.000 0.670 222 G HN 0.438 nan 8.290 nan 0.000 0.528 223 V N 1.725 121.483 119.914 -0.259 0.000 2.357 223 V HA 0.577 4.698 4.120 0.000 0.000 0.284 223 V C 0.476 176.452 176.094 -0.198 0.000 1.018 223 V CA -1.150 60.994 62.300 -0.260 0.000 0.841 223 V CB 0.765 32.519 31.823 -0.115 0.000 0.991 223 V HN 0.210 nan 8.190 nan 0.000 0.437 224 F N 2.777 122.711 119.950 -0.027 0.000 2.608 224 F HA 0.042 4.569 4.527 0.000 0.000 0.380 224 F C 1.735 177.511 175.800 -0.041 0.000 1.083 224 F CA 0.242 58.216 58.000 -0.043 0.000 1.266 224 F CB 0.159 39.129 39.000 -0.050 0.000 1.076 224 F HN 0.610 nan 8.300 nan 0.000 0.574 225 Q N 1.016 120.898 119.800 0.138 0.000 2.118 225 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 225 Q C 0.019 176.052 176.000 0.056 0.000 0.998 225 Q CA 1.932 57.769 55.803 0.057 0.000 0.872 225 Q CB 0.098 28.851 28.738 0.024 0.000 0.925 225 Q HN 0.739 nan 8.270 nan 0.000 0.414 226 T N 1.513 116.108 114.554 0.067 0.000 2.848 226 T HA 0.419 4.769 4.350 0.000 0.000 0.285 226 T C -2.633 172.102 174.700 0.059 0.000 0.995 226 T CA -1.426 60.698 62.100 0.040 0.000 0.970 226 T CB 1.845 70.713 68.868 -0.001 0.000 0.976 226 T HN 0.000 nan 8.240 nan 0.000 0.441 227 P HA 0.178 nan 4.420 nan 0.000 0.266 227 P C -0.855 176.428 177.300 -0.029 0.000 1.193 227 P CA -0.113 63.023 63.100 0.059 0.000 0.770 227 P CB 0.420 32.146 31.700 0.044 0.000 0.836 228 L N 1.948 123.114 121.223 -0.095 0.000 2.325 228 L HA 0.473 4.813 4.340 0.000 0.000 0.278 228 L C -0.320 176.481 176.870 -0.115 0.000 1.023 228 L CA -1.128 53.609 54.840 -0.171 0.000 0.811 228 L CB 1.742 43.588 42.059 -0.354 0.000 1.249 228 L HN 0.029 nan 8.230 nan 0.000 0.431 229 V N 4.458 124.327 119.914 -0.075 0.000 2.311 229 V HA 0.334 4.454 4.120 0.000 0.000 0.275 229 V C 0.162 176.242 176.094 -0.024 0.000 1.022 229 V CA -0.382 61.901 62.300 -0.028 0.000 0.830 229 V CB 1.138 32.963 31.823 0.003 0.000 1.012 229 V HN 0.496 nan 8.190 nan 0.000 0.452 230 L N 5.705 126.922 121.223 -0.010 0.000 2.305 230 L HA 0.717 5.057 4.340 0.000 0.000 0.281 230 L C 0.616 177.527 176.870 0.068 0.000 1.085 230 L CA 0.095 54.943 54.840 0.013 0.000 0.813 230 L CB 1.481 43.539 42.059 -0.002 0.000 1.157 230 L HN 0.804 nan 8.230 nan 0.000 0.436 231 T N -0.903 113.679 114.554 0.047 0.000 2.812 231 T HA 0.666 5.016 4.350 0.000 0.000 0.294 231 T C -0.679 174.040 174.700 0.031 0.000 1.159 231 T CA -0.849 61.277 62.100 0.042 0.000 1.008 231 T CB 2.033 70.925 68.868 0.040 0.000 1.289 231 T HN 0.446 nan 8.240 nan 0.000 0.514 232 S N -0.756 114.944 115.700 -0.001 0.000 2.541 232 S HA 0.416 4.886 4.470 0.000 0.000 0.271 232 S C 0.266 174.832 174.600 -0.057 0.000 1.133 232 S CA -0.704 57.474 58.200 -0.037 0.000 0.876 232 S CB 0.943 64.053 63.200 -0.151 0.000 1.105 232 S HN 0.980 nan 8.310 nan 0.000 0.470 233 Y N 2.213 122.528 120.300 0.025 0.000 2.465 233 Y HA 0.168 4.719 4.550 0.000 0.000 0.289 233 Y C 1.676 177.585 175.900 0.015 0.000 1.150 233 Y CA 1.328 59.441 58.100 0.021 0.000 1.293 233 Y CB -0.618 37.859 38.460 0.029 0.000 0.977 233 Y HN 0.569 nan 8.280 nan 0.000 0.556 234 A N 0.862 123.202 122.820 -0.799 0.000 2.178 234 A HA 0.281 4.601 4.320 0.000 0.000 0.211 234 A C 0.819 178.251 177.584 -0.252 0.000 1.157 234 A CA 0.662 52.364 52.037 -0.558 0.000 0.780 234 A CB -0.498 18.077 19.000 -0.708 0.000 0.828 234 A HN 0.533 nan 8.150 nan 0.000 0.476 235 V N -1.654 118.144 119.914 -0.192 0.000 2.361 235 V HA 0.347 4.467 4.120 0.000 0.000 0.252 235 V C -3.076 172.982 176.094 -0.060 0.000 0.986 235 V CA -2.422 59.812 62.300 -0.109 0.000 1.033 235 V CB 0.406 32.165 31.823 -0.106 0.000 1.282 235 V HN 0.175 nan 8.190 nan 0.000 0.514 236 P HA 0.328 nan 4.420 nan 0.000 0.271 236 P C 1.058 178.356 177.300 -0.003 0.000 1.216 236 P CA 1.599 64.699 63.100 -0.001 0.000 0.771 236 P CB 1.369 33.080 31.700 0.018 0.000 0.864 237 G N 1.117 109.921 108.800 0.006 0.000 2.157 237 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 237 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 237 G C -0.226 174.675 174.900 0.001 0.000 0.979 237 G CA -0.110 44.993 45.100 0.005 0.000 0.650 237 G HN 0.573 nan 8.290 nan 0.000 0.529 238 V N 1.526 121.439 119.914 -0.002 0.000 2.487 238 V HA 0.663 4.783 4.120 0.000 0.000 0.298 238 V C 0.072 176.178 176.094 0.020 0.000 1.028 238 V CA -0.182 62.115 62.300 -0.004 0.000 0.860 238 V CB 1.678 33.482 31.823 -0.030 0.000 0.991 238 V HN 0.587 nan 8.190 nan 0.000 0.427 239 E N 3.755 123.981 120.200 0.043 0.000 2.336 239 E HA 0.532 4.882 4.350 0.000 0.000 0.267 239 E C -1.756 174.952 176.600 0.179 0.000 0.906 239 E CA -0.979 55.476 56.400 0.092 0.000 0.781 239 E CB 2.564 32.309 29.700 0.075 0.000 1.261 239 E HN 0.476 nan 8.360 nan 0.000 0.436 240 W N 3.026 124.308 121.300 -0.029 0.000 2.463 240 W HA 0.350 5.011 4.660 0.000 0.000 0.316 240 W C -1.011 175.502 176.519 -0.010 0.000 1.004 240 W CA -1.485 55.845 57.345 -0.025 0.000 1.309 240 W CB 1.038 30.467 29.460 -0.052 0.000 1.288 240 W HN 0.538 nan 8.180 nan 0.000 0.423 241 R N 4.803 125.451 120.500 0.247 0.000 2.216 241 R HA 0.439 4.779 4.340 0.000 0.000 0.332 241 R C -0.159 176.091 176.300 -0.084 0.000 1.056 241 R CA -0.550 55.575 56.100 0.043 0.000 0.901 241 R CB 0.887 31.237 30.300 0.084 0.000 1.039 241 R HN 0.279 nan 8.270 nan 0.000 0.456 242 V N -0.538 119.252 119.914 -0.207 0.000 2.715 242 V HA 0.515 4.635 4.120 0.000 0.000 0.310 242 V C 0.786 176.939 176.094 0.098 0.000 1.054 242 V CA -0.637 61.564 62.300 -0.165 0.000 0.928 242 V CB 1.867 33.454 31.823 -0.394 0.000 1.007 242 V HN 0.882 nan 8.190 nan 0.000 0.437 243 T N -1.097 113.544 114.554 0.145 0.000 2.955 243 T HA 0.277 4.628 4.350 0.000 0.000 0.251 243 T C 0.712 175.421 174.700 0.016 0.000 1.002 243 T CA 0.696 62.899 62.100 0.172 0.000 0.970 243 T CB 0.045 68.954 68.868 0.069 0.000 1.091 243 T HN 1.190 nan 8.240 nan 0.000 0.495 244 T N -0.949 113.545 114.554 -0.100 0.000 2.916 244 T HA 0.659 5.009 4.350 0.000 0.000 0.292 244 T C 1.089 175.524 174.700 -0.442 0.000 1.064 244 T CA -0.552 61.310 62.100 -0.396 0.000 1.011 244 T CB 1.846 70.618 68.868 -0.159 0.000 1.152 244 T HN -0.183 nan 8.240 nan 0.000 0.510 245 V N 1.337 120.943 119.914 -0.513 0.000 2.358 245 V HA -0.055 4.065 4.120 0.000 0.000 0.246 245 V C 3.108 179.245 176.094 0.072 0.000 1.047 245 V CA 2.310 64.555 62.300 -0.091 0.000 1.035 245 V CB -1.464 30.373 31.823 0.025 0.000 0.658 245 V HN 1.087 nan 8.190 nan 0.000 0.452 246 A N 0.130 122.965 122.820 0.025 0.000 1.940 246 A HA -0.286 4.034 4.320 0.000 0.000 0.219 246 A C 2.098 179.763 177.584 0.134 0.000 1.176 246 A CA 2.064 54.147 52.037 0.075 0.000 0.631 246 A CB -0.530 18.497 19.000 0.046 0.000 0.814 246 A HN 0.675 nan 8.150 nan 0.000 0.446 247 E N -0.167 120.109 120.200 0.127 0.000 2.209 247 E HA -0.129 4.221 4.350 0.000 0.000 0.196 247 E C 1.659 178.441 176.600 0.303 0.000 0.993 247 E CA 1.467 57.995 56.400 0.213 0.000 0.819 247 E CB -0.381 29.420 29.700 0.168 0.000 0.745 247 E HN 0.700 nan 8.360 nan 0.000 0.477 248 V N -1.588 118.443 119.914 0.195 0.000 3.649 248 V HA 0.064 4.185 4.120 0.000 0.000 0.275 248 V C -0.019 176.306 176.094 0.384 0.000 1.281 248 V CA -0.145 62.273 62.300 0.197 0.000 1.143 248 V CB -0.665 31.194 31.823 0.059 0.000 0.892 248 V HN 0.121 nan 8.190 nan 0.000 0.441 249 E N 1.398 121.807 120.200 0.348 0.000 2.246 249 E HA -0.192 4.158 4.350 0.000 0.000 0.173 249 E C -0.185 176.591 176.600 0.294 0.000 1.532 249 E CA 0.114 56.699 56.400 0.307 0.000 0.672 249 E CB -0.951 28.968 29.700 0.364 0.000 1.078 249 E HN 0.482 nan 8.360 nan 0.000 0.338 250 I N 0.941 121.605 120.570 0.156 0.000 2.648 250 I HA -0.006 4.165 4.170 0.000 0.000 0.284 250 I C 1.888 177.932 176.117 -0.121 0.000 1.153 250 I CA 0.960 62.243 61.300 -0.028 0.000 1.426 250 I CB 0.762 38.525 38.000 -0.395 0.000 1.381 250 I HN 0.459 nan 8.210 nan 0.000 0.571 251 G N 6.910 115.597 108.800 -0.187 0.000 2.439 251 G HA2 0.107 4.068 3.960 0.000 0.000 0.212 251 G HA3 0.107 4.068 3.960 0.000 0.000 0.212 251 G C 0.395 175.158 174.900 -0.229 0.000 1.199 251 G CA 0.325 45.312 45.100 -0.187 0.000 0.807 251 G HN 0.529 nan 8.290 nan 0.000 0.537 252 I N -1.096 119.325 120.570 -0.247 0.000 2.743 252 I HA 0.496 4.666 4.170 0.000 0.000 0.292 252 I C -1.461 174.728 176.117 0.120 0.000 1.343 252 I CA -1.210 60.008 61.300 -0.137 0.000 1.038 252 I CB 1.902 39.870 38.000 -0.054 0.000 1.311 252 I HN -0.030 nan 8.210 nan 0.000 0.426 253 F N 6.376 126.432 119.950 0.176 0.000 2.429 253 F HA 0.316 4.843 4.527 0.000 0.000 0.348 253 F C 0.263 176.018 175.800 -0.075 0.000 1.109 253 F CA -0.105 57.951 58.000 0.093 0.000 1.232 253 F CB 0.734 39.739 39.000 0.010 0.000 1.157 253 F HN 0.317 nan 8.300 nan 0.000 0.564 254 L N 2.874 123.800 121.223 -0.495 0.000 2.483 254 L HA 0.036 4.377 4.340 0.000 0.000 0.276 254 L C 0.163 176.929 176.870 -0.174 0.000 1.213 254 L CA 0.139 54.563 54.840 -0.694 0.000 0.843 254 L CB 0.004 41.330 42.059 -1.220 0.000 1.107 254 L HN 0.630 nan 8.230 nan 0.000 0.487 255 N N 2.280 120.916 118.700 -0.107 0.000 2.405 255 N HA 0.260 5.000 4.740 0.000 0.000 0.260 255 N C 0.129 175.637 175.510 -0.003 0.000 1.152 255 N CA -0.071 52.975 53.050 -0.005 0.000 0.948 255 N CB 0.550 39.021 38.487 -0.028 0.000 1.111 255 N HN 0.498 nan 8.380 nan 0.000 0.485 256 V N -0.641 119.320 119.914 0.079 0.000 3.006 256 V HA 0.376 4.496 4.120 0.000 0.000 0.357 256 V C -0.142 175.920 176.094 -0.054 0.000 1.377 256 V CA -0.623 61.647 62.300 -0.051 0.000 1.198 256 V CB -0.376 31.359 31.823 -0.147 0.000 1.216 256 V HN 0.422 nan 8.190 nan 0.000 0.520 257 D N 0.000 120.406 120.400 0.009 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 257 D CB 0.000 40.819 40.800 0.031 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683