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 1w54_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVALDPFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAVGSXXXXX XXXXATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.576 177.584 -0.014 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 N N -0.157 118.535 118.700 -0.014 0.000 2.725 7 N HA -0.158 4.582 4.740 0.000 0.000 0.249 7 N C -0.326 175.171 175.510 -0.022 0.000 1.103 7 N CA 0.651 53.687 53.050 -0.023 0.000 0.707 7 N CB -0.877 37.586 38.487 -0.040 0.000 1.043 7 N HN 0.525 nan 8.380 nan 0.000 0.553 8 R N 0.822 121.322 120.500 0.000 0.000 2.351 8 R HA 0.472 4.812 4.340 0.000 0.000 0.318 8 R C 0.013 176.341 176.300 0.047 0.000 1.055 8 R CA 0.356 56.469 56.100 0.021 0.000 0.968 8 R CB 0.829 31.146 30.300 0.028 0.000 0.974 8 R HN 0.261 nan 8.270 nan 0.000 0.439 9 A N 3.762 126.625 122.820 0.071 0.000 2.449 9 A HA 0.280 4.601 4.320 0.000 0.000 0.302 9 A C -1.294 176.416 177.584 0.210 0.000 1.048 9 A CA -0.802 51.308 52.037 0.123 0.000 0.708 9 A CB 1.076 20.126 19.000 0.083 0.000 1.274 9 A HN 0.706 nan 8.150 nan 0.000 0.410 10 Y N 4.240 124.592 120.300 0.087 0.000 2.497 10 Y HA 0.411 4.961 4.550 0.000 0.000 0.334 10 Y C -1.135 174.837 175.900 0.120 0.000 1.199 10 Y CA -0.606 57.544 58.100 0.084 0.000 1.425 10 Y CB 1.000 39.485 38.460 0.041 0.000 1.291 10 Y HN 0.530 nan 8.280 nan 0.000 0.562 11 P HA 0.037 nan 4.420 nan 0.000 0.268 11 P C 0.371 177.470 177.300 -0.336 0.000 1.329 11 P CA 0.527 63.084 63.100 -0.906 0.000 0.899 11 P CB 0.099 31.103 31.700 -1.160 0.000 1.378 12 Y N 0.936 121.134 120.300 -0.172 0.000 2.181 12 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 12 Y C 1.246 177.117 175.900 -0.049 0.000 1.146 12 Y CA 1.238 59.285 58.100 -0.089 0.000 1.164 12 Y CB -0.979 37.449 38.460 -0.054 0.000 0.982 12 Y HN -0.125 nan 8.280 nan 0.000 0.515 13 T N 2.356 117.004 114.554 0.157 0.000 2.749 13 T HA 0.489 4.839 4.350 0.000 0.000 0.287 13 T C -0.315 174.457 174.700 0.121 0.000 0.970 13 T CA -0.636 61.531 62.100 0.111 0.000 0.980 13 T CB 0.573 69.505 68.868 0.106 0.000 0.924 13 T HN 0.048 nan 8.240 nan 0.000 0.456 14 R N 3.405 123.958 120.500 0.089 0.000 2.467 14 R HA 0.317 4.657 4.340 0.000 0.000 0.299 14 R C 0.749 177.088 176.300 0.064 0.000 1.120 14 R CA -0.448 55.719 56.100 0.112 0.000 0.940 14 R CB 0.987 31.337 30.300 0.084 0.000 1.161 14 R HN 0.563 nan 8.270 nan 0.000 0.506 15 L N 1.831 123.088 121.223 0.058 0.000 2.456 15 L HA -0.043 4.297 4.340 0.000 0.000 0.224 15 L C 1.925 178.801 176.870 0.009 0.000 1.148 15 L CA 1.115 55.971 54.840 0.026 0.000 0.825 15 L CB -0.196 41.874 42.059 0.018 0.000 0.937 15 L HN 0.402 nan 8.230 nan 0.000 0.450 16 R N -0.201 120.309 120.500 0.016 0.000 2.236 16 R HA -0.025 4.315 4.340 0.000 0.000 0.208 16 R C 2.264 178.557 176.300 -0.012 0.000 1.036 16 R CA 0.400 56.501 56.100 0.001 0.000 1.001 16 R CB -0.054 30.252 30.300 0.011 0.000 0.896 16 R HN 0.381 nan 8.270 nan 0.000 0.464 17 R N 0.615 121.112 120.500 -0.005 0.000 2.083 17 R HA -0.080 4.260 4.340 0.000 0.000 0.237 17 R C 1.684 177.953 176.300 -0.052 0.000 1.137 17 R CA 1.338 57.428 56.100 -0.017 0.000 0.951 17 R CB -0.358 29.939 30.300 -0.004 0.000 0.851 17 R HN 0.216 nan 8.270 nan 0.000 0.434 18 N N 0.910 119.575 118.700 -0.058 0.000 2.289 18 N HA -0.132 4.608 4.740 0.000 0.000 0.184 18 N C 1.449 176.880 175.510 -0.131 0.000 1.016 18 N CA 1.082 54.069 53.050 -0.104 0.000 0.872 18 N CB -0.131 38.309 38.487 -0.078 0.000 0.973 18 N HN 0.296 nan 8.380 nan 0.000 0.433 19 R N 0.308 120.756 120.500 -0.087 0.000 2.313 19 R HA 0.115 4.455 4.340 0.000 0.000 0.199 19 R C 1.725 177.977 176.300 -0.080 0.000 0.958 19 R CA -0.032 56.020 56.100 -0.081 0.000 1.047 19 R CB 0.110 30.381 30.300 -0.049 0.000 0.955 19 R HN 0.001 nan 8.270 nan 0.000 0.481 20 R N 1.499 121.950 120.500 -0.082 0.000 2.083 20 R HA -0.058 4.282 4.340 0.000 0.000 0.237 20 R C -0.131 176.136 176.300 -0.055 0.000 1.137 20 R CA 1.495 57.563 56.100 -0.053 0.000 0.951 20 R CB -0.092 30.188 30.300 -0.034 0.000 0.851 20 R HN 0.092 nan 8.270 nan 0.000 0.434 21 D N -1.438 118.889 120.400 -0.122 0.000 2.433 21 D HA 0.060 4.700 4.640 0.000 0.000 0.236 21 D C -0.119 176.089 176.300 -0.153 0.000 1.026 21 D CA -0.418 53.530 54.000 -0.087 0.000 0.884 21 D CB 1.596 42.382 40.800 -0.024 0.000 1.384 21 D HN -0.044 nan 8.370 nan 0.000 0.477 22 D N 0.394 120.773 120.400 -0.035 0.000 2.182 22 D HA -0.200 4.440 4.640 0.000 0.000 0.201 22 D C 1.850 178.126 176.300 -0.039 0.000 0.986 22 D CA 1.337 55.323 54.000 -0.023 0.000 0.847 22 D CB -0.044 40.776 40.800 0.034 0.000 0.942 22 D HN 0.452 nan 8.370 nan 0.000 0.467 23 F N 0.475 120.425 119.950 0.000 0.000 2.163 23 F HA -0.020 4.507 4.527 0.000 0.000 0.297 23 F C 2.350 178.150 175.800 0.001 0.000 1.094 23 F CA 1.403 59.404 58.000 0.000 0.000 1.290 23 F CB -1.152 37.849 39.000 0.001 0.000 1.017 23 F HN -0.005 nan 8.300 nan 0.000 0.483 24 S N 0.821 115.753 115.700 -1.281 0.000 2.387 24 S HA -0.076 4.394 4.470 0.000 0.000 0.226 24 S C 1.989 176.390 174.600 -0.332 0.000 1.026 24 S CA 0.607 58.316 58.200 -0.818 0.000 0.972 24 S CB -0.762 61.921 63.200 -0.861 0.000 0.814 24 S HN 0.492 nan 8.310 nan 0.000 0.477 25 R N 1.243 121.581 120.500 -0.270 0.000 2.105 25 R HA 0.046 4.387 4.340 0.000 0.000 0.239 25 R C 2.750 178.998 176.300 -0.085 0.000 1.135 25 R CA 1.474 57.491 56.100 -0.138 0.000 0.967 25 R CB -0.303 29.936 30.300 -0.101 0.000 0.861 25 R HN 0.451 nan 8.270 nan 0.000 0.442 26 R N 0.488 120.948 120.500 -0.067 0.000 2.075 26 R HA -0.045 4.296 4.340 0.000 0.000 0.232 26 R C 2.399 178.694 176.300 -0.008 0.000 1.126 26 R CA 1.059 57.149 56.100 -0.017 0.000 0.963 26 R CB -0.300 30.012 30.300 0.020 0.000 0.858 26 R HN 0.201 nan 8.270 nan 0.000 0.435 27 L N 0.546 121.764 121.223 -0.009 0.000 2.046 27 L HA -0.141 4.199 4.340 0.000 0.000 0.208 27 L C 2.334 179.199 176.870 -0.008 0.000 1.077 27 L CA 1.150 55.997 54.840 0.012 0.000 0.747 27 L CB -0.384 41.698 42.059 0.038 0.000 0.896 27 L HN 0.178 nan 8.230 nan 0.000 0.432 28 V N -2.576 117.318 119.914 -0.034 0.000 3.541 28 V HA 0.024 4.144 4.120 0.000 0.000 0.267 28 V C 1.350 177.429 176.094 -0.025 0.000 1.213 28 V CA -0.158 62.124 62.300 -0.029 0.000 1.149 28 V CB -0.741 31.058 31.823 -0.040 0.000 0.822 28 V HN 0.275 nan 8.190 nan 0.000 0.462 29 R N 1.492 121.977 120.500 -0.025 0.000 2.486 29 R HA -0.011 4.329 4.340 0.000 0.000 0.303 29 R C 1.076 177.367 176.300 -0.015 0.000 0.958 29 R CA 0.628 56.715 56.100 -0.022 0.000 1.077 29 R CB 0.231 30.519 30.300 -0.019 0.000 0.921 29 R HN 0.610 nan 8.270 nan 0.000 0.406 30 E N 2.564 122.754 120.200 -0.016 0.000 2.216 30 E HA -0.032 4.318 4.350 0.000 0.000 0.192 30 E C -0.091 176.502 176.600 -0.011 0.000 0.988 30 E CA 0.651 57.043 56.400 -0.013 0.000 0.834 30 E CB 0.202 29.894 29.700 -0.014 0.000 0.772 30 E HN 0.565 nan 8.360 nan 0.000 0.479 31 N N 0.013 118.705 118.700 -0.013 0.000 2.277 31 N HA 0.318 5.059 4.740 0.000 0.000 0.286 31 N C -1.803 173.700 175.510 -0.011 0.000 1.140 31 N CA -0.352 52.691 53.050 -0.011 0.000 0.799 31 N CB 3.093 41.573 38.487 -0.012 0.000 1.596 31 N HN -0.150 nan 8.380 nan 0.000 0.473 32 V N 1.949 121.858 119.914 -0.008 0.000 2.733 32 V HA 0.421 4.541 4.120 0.000 0.000 0.306 32 V C -1.112 174.980 176.094 -0.005 0.000 1.084 32 V CA -0.764 61.532 62.300 -0.007 0.000 0.905 32 V CB 2.061 33.882 31.823 -0.004 0.000 1.010 32 V HN 0.554 nan 8.190 nan 0.000 0.424 33 L N 6.839 128.061 121.223 -0.002 0.000 2.349 33 L HA 0.803 5.143 4.340 0.000 0.000 0.275 33 L C 0.380 177.251 176.870 0.002 0.000 1.115 33 L CA 1.167 56.008 54.840 0.003 0.000 0.820 33 L CB 1.505 43.568 42.059 0.007 0.000 1.135 33 L HN 0.985 nan 8.230 nan 0.000 0.445 34 T N 0.768 115.323 114.554 0.001 0.000 2.887 34 T HA 0.391 4.741 4.350 0.000 0.000 0.292 34 T C 1.098 175.799 174.700 0.002 0.000 1.087 34 T CA -0.186 61.915 62.100 0.002 0.000 1.009 34 T CB 1.015 69.884 68.868 0.001 0.000 1.203 34 T HN 0.606 nan 8.240 nan 0.000 0.518 35 V N -1.077 118.839 119.914 0.004 0.000 2.594 35 V HA -0.032 4.088 4.120 0.000 0.000 0.253 35 V C 1.748 177.840 176.094 -0.003 0.000 1.069 35 V CA 1.787 64.088 62.300 0.002 0.000 1.082 35 V CB -1.147 30.680 31.823 0.008 0.000 0.680 35 V HN 0.812 nan 8.190 nan 0.000 0.469 36 D N 0.978 121.377 120.400 -0.001 0.000 2.351 36 D HA -0.109 4.531 4.640 0.000 0.000 0.216 36 D C 1.461 177.758 176.300 -0.006 0.000 0.968 36 D CA 1.403 55.403 54.000 -0.000 0.000 0.899 36 D CB -0.257 40.544 40.800 0.001 0.000 0.907 36 D HN 0.594 nan 8.370 nan 0.000 0.514 37 D N -0.292 120.099 120.400 -0.015 0.000 2.349 37 D HA 0.069 4.710 4.640 0.000 0.000 0.214 37 D C 0.549 176.831 176.300 -0.030 0.000 1.063 37 D CA 0.030 54.012 54.000 -0.030 0.000 0.847 37 D CB 0.875 41.657 40.800 -0.029 0.000 0.933 37 D HN 0.222 nan 8.370 nan 0.000 0.513 38 L N 1.216 122.421 121.223 -0.030 0.000 2.295 38 L HA 0.465 4.805 4.340 0.000 0.000 0.285 38 L C -0.060 176.754 176.870 -0.093 0.000 1.035 38 L CA -0.532 54.274 54.840 -0.057 0.000 0.806 38 L CB 1.877 43.908 42.059 -0.047 0.000 1.214 38 L HN -0.323 nan 8.230 nan 0.000 0.426 39 I N 4.032 124.514 120.570 -0.147 0.000 2.436 39 I HA 0.257 4.427 4.170 0.000 0.000 0.289 39 I C -0.736 175.195 176.117 -0.310 0.000 1.010 39 I CA -0.652 60.523 61.300 -0.208 0.000 1.098 39 I CB 2.256 40.133 38.000 -0.204 0.000 1.266 39 I HN 0.349 nan 8.210 nan 0.000 0.434 40 L N 10.086 131.095 121.223 -0.356 0.000 2.261 40 L HA 0.559 4.899 4.340 0.000 0.000 0.289 40 L C -2.456 174.149 176.870 -0.441 0.000 1.059 40 L CA -1.815 52.745 54.840 -0.468 0.000 0.816 40 L CB 0.371 42.017 42.059 -0.688 0.000 1.191 40 L HN 0.246 nan 8.230 nan 0.000 0.431 41 P HA 0.298 nan 4.420 nan 0.000 0.279 41 P C -1.317 175.834 177.300 -0.249 0.000 1.239 41 P CA -0.247 62.679 63.100 -0.291 0.000 0.789 41 P CB 1.403 32.871 31.700 -0.387 0.000 0.933 42 V N 3.891 123.699 119.914 -0.177 0.000 2.686 42 V HA 0.352 4.472 4.120 0.000 0.000 0.306 42 V C -0.550 175.426 176.094 -0.195 0.000 1.065 42 V CA -0.473 61.737 62.300 -0.150 0.000 0.894 42 V CB 1.379 33.187 31.823 -0.025 0.000 1.004 42 V HN 0.301 nan 8.190 nan 0.000 0.424 43 F N 3.706 123.757 119.950 0.169 0.000 2.424 43 F HA 0.503 5.030 4.527 0.000 0.000 0.356 43 F C 0.317 176.167 175.800 0.085 0.000 1.110 43 F CA -0.520 57.543 58.000 0.106 0.000 1.161 43 F CB 1.257 40.251 39.000 -0.010 0.000 1.115 43 F HN 0.172 nan 8.300 nan 0.000 0.507 44 V N 5.663 125.709 119.914 0.220 0.000 2.357 44 V HA 0.369 4.490 4.120 0.000 0.000 0.284 44 V C 0.143 176.304 176.094 0.111 0.000 1.018 44 V CA -0.858 61.528 62.300 0.142 0.000 0.841 44 V CB 1.144 33.028 31.823 0.101 0.000 0.991 44 V HN 0.562 nan 8.190 nan 0.000 0.437 45 L N 2.666 123.942 121.223 0.089 0.000 2.421 45 L HA 0.501 4.841 4.340 0.000 0.000 0.263 45 L C 0.436 177.334 176.870 0.047 0.000 1.122 45 L CA -0.433 54.441 54.840 0.057 0.000 0.804 45 L CB 0.885 42.969 42.059 0.042 0.000 1.150 45 L HN 0.552 nan 8.230 nan 0.000 0.457 46 D N -0.030 120.391 120.400 0.035 0.000 2.360 46 D HA 0.485 5.125 4.640 0.000 0.000 0.242 46 D C 0.415 176.729 176.300 0.023 0.000 1.184 46 D CA 1.251 55.269 54.000 0.030 0.000 0.930 46 D CB 1.191 42.005 40.800 0.024 0.000 1.161 46 D HN 0.717 nan 8.370 nan 0.000 0.447 47 G N -0.557 108.254 108.800 0.020 0.000 2.568 47 G HA2 -0.026 3.934 3.960 0.000 0.000 0.222 47 G HA3 -0.026 3.934 3.960 0.000 0.000 0.222 47 G C -1.064 173.846 174.900 0.015 0.000 1.321 47 G CA -0.219 44.890 45.100 0.015 0.000 0.893 47 G HN 1.057 nan 8.290 nan 0.000 0.569 48 V N 0.060 119.982 119.914 0.012 0.000 2.932 48 V HA 0.648 4.768 4.120 0.000 0.000 0.307 48 V C 0.421 176.520 176.094 0.009 0.000 1.147 48 V CA 0.642 62.948 62.300 0.010 0.000 0.951 48 V CB 1.534 33.361 31.823 0.007 0.000 1.031 48 V HN 1.732 nan 8.190 nan 0.000 0.426 49 N N 2.847 121.552 118.700 0.008 0.000 2.714 49 N HA -0.205 4.535 4.740 0.000 0.000 0.252 49 N C -0.623 174.892 175.510 0.009 0.000 1.014 49 N CA 0.692 53.746 53.050 0.007 0.000 0.735 49 N CB -0.533 37.956 38.487 0.004 0.000 0.924 49 N HN 0.627 nan 8.380 nan 0.000 0.540 50 Q N 0.631 120.440 119.800 0.014 0.000 2.340 50 Q HA 0.571 4.911 4.340 0.000 0.000 0.268 50 Q C -0.613 175.401 176.000 0.023 0.000 1.031 50 Q CA -0.285 55.527 55.803 0.015 0.000 0.804 50 Q CB 1.400 30.147 28.738 0.015 0.000 1.286 50 Q HN 0.211 nan 8.270 nan 0.000 0.448 51 R N 1.889 122.401 120.500 0.019 0.000 2.651 51 R HA 0.569 4.909 4.340 0.000 0.000 0.278 51 R C -0.966 175.342 176.300 0.013 0.000 1.010 51 R CA -0.758 55.357 56.100 0.026 0.000 0.896 51 R CB 2.376 32.695 30.300 0.031 0.000 1.211 51 R HN 0.555 nan 8.270 nan 0.000 0.456 52 E N 0.731 120.937 120.200 0.010 0.000 2.292 52 E HA 0.311 4.661 4.350 0.000 0.000 0.272 52 E C -1.081 175.508 176.600 -0.018 0.000 0.881 52 E CA -0.629 55.764 56.400 -0.012 0.000 0.754 52 E CB 2.651 32.332 29.700 -0.032 0.000 1.201 52 E HN 0.341 nan 8.360 nan 0.000 0.425 53 S N 1.757 117.442 115.700 -0.024 0.000 2.586 53 S HA 0.391 4.861 4.470 0.000 0.000 0.274 53 S C 0.057 174.617 174.600 -0.068 0.000 1.281 53 S CA -0.475 57.708 58.200 -0.028 0.000 1.035 53 S CB 0.405 63.597 63.200 -0.014 0.000 0.962 53 S HN 0.313 nan 8.310 nan 0.000 0.512 54 I N 4.253 124.769 120.570 -0.089 0.000 2.330 54 I HA 0.262 4.432 4.170 0.000 0.000 0.289 54 I C -1.574 174.486 176.117 -0.095 0.000 1.001 54 I CA -2.206 59.007 61.300 -0.146 0.000 1.193 54 I CB 1.720 39.566 38.000 -0.257 0.000 1.345 54 I HN 0.444 nan 8.210 nan 0.000 0.461 55 P HA -0.156 nan 4.420 nan 0.000 0.216 55 P C 1.173 178.449 177.300 -0.040 0.000 1.150 55 P CA 1.218 64.286 63.100 -0.052 0.000 0.837 55 P CB 0.106 31.774 31.700 -0.052 0.000 0.786 56 S N -2.657 113.009 115.700 -0.056 0.000 2.605 56 S HA 0.217 4.687 4.470 0.000 0.000 0.217 56 S C 0.879 175.478 174.600 -0.001 0.000 0.958 56 S CA -0.119 58.064 58.200 -0.028 0.000 0.919 56 S CB -0.731 62.447 63.200 -0.036 0.000 0.780 56 S HN 0.017 nan 8.310 nan 0.000 0.507 57 M N 2.408 121.999 119.600 -0.015 0.000 2.353 57 M HA 0.367 4.847 4.480 0.000 0.000 0.218 57 M C -3.071 173.303 176.300 0.122 0.000 1.044 57 M CA -1.772 53.559 55.300 0.052 0.000 0.615 57 M CB 1.791 34.290 32.600 -0.168 0.000 1.531 57 M HN -0.116 nan 8.290 nan 0.000 0.378 58 P HA 0.124 nan 4.420 nan 0.000 0.263 58 P C 1.024 178.451 177.300 0.211 0.000 1.195 58 P CA 1.230 64.403 63.100 0.122 0.000 0.762 58 P CB 0.637 32.375 31.700 0.064 0.000 0.799 59 G N 1.428 110.314 108.800 0.143 0.000 2.175 59 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 59 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 59 G C -0.086 174.893 174.900 0.131 0.000 0.982 59 G CA -0.107 45.091 45.100 0.163 0.000 0.641 59 G HN 0.536 nan 8.290 nan 0.000 0.527 60 V N 0.874 120.825 119.914 0.062 0.000 2.483 60 V HA 0.635 4.755 4.120 0.000 0.000 0.295 60 V C 0.075 176.188 176.094 0.032 0.000 1.035 60 V CA -0.635 61.667 62.300 0.003 0.000 0.896 60 V CB 1.738 33.459 31.823 -0.169 0.000 0.986 60 V HN 0.356 nan 8.190 nan 0.000 0.447 61 E N 3.409 123.664 120.200 0.093 0.000 2.199 61 E HA 0.482 4.833 4.350 0.000 0.000 0.269 61 E C -0.775 175.908 176.600 0.138 0.000 0.899 61 E CA -0.884 55.568 56.400 0.086 0.000 0.772 61 E CB 2.127 31.884 29.700 0.096 0.000 1.155 61 E HN 0.539 nan 8.360 nan 0.000 0.408 62 R N 2.390 122.942 120.500 0.087 0.000 2.537 62 R HA 0.280 4.620 4.340 0.000 0.000 0.280 62 R C -0.333 176.035 176.300 0.112 0.000 1.058 62 R CA 0.206 56.382 56.100 0.126 0.000 1.057 62 R CB 0.226 30.546 30.300 0.033 0.000 0.973 62 R HN 0.343 nan 8.270 nan 0.000 0.438 63 L N 1.584 122.889 121.223 0.137 0.000 2.410 63 L HA 0.310 4.650 4.340 0.000 0.000 0.270 63 L C 0.323 177.247 176.870 0.090 0.000 0.983 63 L CA -0.922 53.983 54.840 0.109 0.000 0.822 63 L CB 2.115 44.256 42.059 0.137 0.000 1.285 63 L HN 0.735 nan 8.230 nan 0.000 0.409 64 S N 1.553 117.289 115.700 0.060 0.000 2.600 64 S HA 0.333 4.803 4.470 0.000 0.000 0.265 64 S C 1.123 175.754 174.600 0.051 0.000 1.325 64 S CA -0.544 57.685 58.200 0.049 0.000 1.002 64 S CB 1.064 64.283 63.200 0.032 0.000 0.921 64 S HN 0.555 nan 8.310 nan 0.000 0.554 65 I N 1.426 122.024 120.570 0.046 0.000 2.286 65 I HA -0.188 3.982 4.170 0.000 0.000 0.248 65 I C 2.410 178.550 176.117 0.038 0.000 1.115 65 I CA 1.609 62.938 61.300 0.048 0.000 1.392 65 I CB -0.527 37.496 38.000 0.039 0.000 1.065 65 I HN 0.851 nan 8.210 nan 0.000 0.418 66 D N 0.557 120.971 120.400 0.024 0.000 2.149 66 D HA -0.253 4.387 4.640 0.000 0.000 0.198 66 D C 1.790 178.093 176.300 0.006 0.000 0.990 66 D CA 1.258 55.266 54.000 0.013 0.000 0.839 66 D CB -0.498 40.306 40.800 0.006 0.000 0.948 66 D HN 0.358 nan 8.370 nan 0.000 0.460 67 Q N 0.103 119.908 119.800 0.009 0.000 2.119 67 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 67 Q C 2.502 178.483 176.000 -0.032 0.000 0.972 67 Q CA 0.373 56.172 55.803 -0.006 0.000 0.847 67 Q CB -0.565 28.182 28.738 0.015 0.000 0.903 67 Q HN 0.359 nan 8.270 nan 0.000 0.433 68 L N 0.559 121.790 121.223 0.012 0.000 2.017 68 L HA -0.137 4.203 4.340 0.000 0.000 0.208 68 L C 2.108 178.957 176.870 -0.035 0.000 1.073 68 L CA 1.491 56.346 54.840 0.025 0.000 0.745 68 L CB -0.682 41.447 42.059 0.117 0.000 0.894 68 L HN 0.123 nan 8.230 nan 0.000 0.432 69 L N -0.911 120.334 121.223 0.037 0.000 2.079 69 L HA -0.253 4.087 4.340 0.000 0.000 0.210 69 L C 2.527 179.437 176.870 0.066 0.000 1.081 69 L CA 1.526 56.437 54.840 0.117 0.000 0.752 69 L CB -0.537 41.571 42.059 0.083 0.000 0.896 69 L HN 0.316 nan 8.230 nan 0.000 0.433 70 I N -0.695 119.848 120.570 -0.046 0.000 2.202 70 I HA -0.221 3.949 4.170 0.000 0.000 0.242 70 I C 2.599 178.561 176.117 -0.258 0.000 1.091 70 I CA 1.035 62.281 61.300 -0.090 0.000 1.368 70 I CB -0.252 37.701 38.000 -0.078 0.000 1.058 70 I HN 0.237 nan 8.210 nan 0.000 0.410 71 E N 0.953 120.874 120.200 -0.464 0.000 2.106 71 E HA -0.159 4.191 4.350 0.000 0.000 0.192 71 E C 2.304 178.026 176.600 -1.464 0.000 0.984 71 E CA 1.314 57.159 56.400 -0.924 0.000 0.806 71 E CB -0.357 28.710 29.700 -1.055 0.000 0.750 71 E HN 0.469 nan 8.360 nan 0.000 0.458 72 A N 1.318 123.426 122.820 -1.186 0.000 2.024 72 A HA -0.241 4.079 4.320 0.000 0.000 0.220 72 A C 2.100 179.242 177.584 -0.737 0.000 1.164 72 A CA 1.837 53.408 52.037 -0.777 0.000 0.643 72 A CB -0.413 18.362 19.000 -0.375 0.000 0.806 72 A HN 0.189 nan 8.150 nan 0.000 0.451 73 E N 0.093 120.022 120.200 -0.452 0.000 2.038 73 E HA -0.221 4.129 4.350 0.000 0.000 0.195 73 E C 1.893 178.375 176.600 -0.197 0.000 1.000 73 E CA 1.833 58.126 56.400 -0.178 0.000 0.803 73 E CB -0.201 29.507 29.700 0.013 0.000 0.750 73 E HN 0.524 nan 8.360 nan 0.000 0.448 74 E N -0.443 119.604 120.200 -0.256 0.000 2.031 74 E HA -0.150 4.200 4.350 0.000 0.000 0.193 74 E C 1.746 178.336 176.600 -0.016 0.000 0.994 74 E CA 1.439 57.751 56.400 -0.147 0.000 0.800 74 E CB -0.501 29.085 29.700 -0.190 0.000 0.752 74 E HN 0.422 nan 8.360 nan 0.000 0.447 75 W N 0.151 121.381 121.300 -0.118 0.000 2.338 75 W HA -0.122 4.538 4.660 0.000 0.000 0.304 75 W C 2.130 178.558 176.519 -0.151 0.000 1.212 75 W CA 0.699 57.969 57.345 -0.124 0.000 1.264 75 W CB -1.367 28.005 29.460 -0.147 0.000 1.142 75 W HN -0.006 nan 8.180 nan 0.000 0.512 76 V N 0.806 120.697 119.914 -0.039 0.000 2.427 76 V HA -0.226 3.894 4.120 0.000 0.000 0.248 76 V C 2.548 178.632 176.094 -0.016 0.000 1.051 76 V CA 2.136 64.379 62.300 -0.094 0.000 1.048 76 V CB -1.509 30.159 31.823 -0.259 0.000 0.666 76 V HN 0.134 nan 8.190 nan 0.000 0.456 77 A N -0.387 122.429 122.820 -0.006 0.000 1.969 77 A HA -0.062 4.258 4.320 0.000 0.000 0.218 77 A C 2.110 179.713 177.584 0.032 0.000 1.169 77 A CA 1.347 53.395 52.037 0.020 0.000 0.635 77 A CB -0.447 18.564 19.000 0.018 0.000 0.810 77 A HN 0.515 nan 8.150 nan 0.000 0.445 78 L N -1.304 119.948 121.223 0.048 0.000 2.552 78 L HA 0.127 4.467 4.340 0.000 0.000 0.227 78 L C 1.694 178.588 176.870 0.040 0.000 1.146 78 L CA 0.640 55.512 54.840 0.055 0.000 0.858 78 L CB -0.146 41.964 42.059 0.085 0.000 0.969 78 L HN 0.597 nan 8.230 nan 0.000 0.451 79 G N 0.442 109.262 108.800 0.033 0.000 2.141 79 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 79 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 79 G C 0.252 175.159 174.900 0.011 0.000 0.984 79 G CA -0.389 44.724 45.100 0.020 0.000 0.660 79 G HN 0.251 nan 8.290 nan 0.000 0.525 80 I N 1.956 122.533 120.570 0.011 0.000 2.752 80 I HA 0.074 4.244 4.170 0.000 0.000 0.286 80 I C 0.023 176.125 176.117 -0.026 0.000 1.180 80 I CA -1.022 60.266 61.300 -0.020 0.000 1.404 80 I CB 0.846 38.815 38.000 -0.053 0.000 1.389 80 I HN 0.001 nan 8.210 nan 0.000 0.549 81 P HA 0.028 nan 4.420 nan 0.000 0.222 81 P C 0.067 177.344 177.300 -0.039 0.000 1.153 81 P CA 0.798 63.886 63.100 -0.021 0.000 0.798 81 P CB 0.418 32.114 31.700 -0.007 0.000 0.796 82 A N -1.199 121.577 122.820 -0.072 0.000 2.610 82 A HA 0.679 4.999 4.320 0.000 0.000 0.291 82 A C -1.694 175.802 177.584 -0.146 0.000 1.086 82 A CA -0.646 51.336 52.037 -0.092 0.000 0.677 82 A CB 0.529 19.469 19.000 -0.101 0.000 1.278 82 A HN -0.031 nan 8.150 nan 0.000 0.414 83 L N 0.317 121.454 121.223 -0.144 0.000 2.342 83 L HA 0.799 5.139 4.340 0.000 0.000 0.271 83 L C 0.248 176.999 176.870 -0.199 0.000 1.008 83 L CA -0.894 53.833 54.840 -0.190 0.000 0.818 83 L CB 2.153 44.137 42.059 -0.124 0.000 1.296 83 L HN 0.889 nan 8.230 nan 0.000 0.427 84 A N 3.817 126.499 122.820 -0.229 0.000 2.256 84 A HA 0.683 5.003 4.320 0.000 0.000 0.317 84 A C -0.559 176.839 177.584 -0.309 0.000 1.318 84 A CA -0.469 51.407 52.037 -0.267 0.000 0.894 84 A CB 0.346 19.237 19.000 -0.181 0.000 1.165 84 A HN 0.633 nan 8.150 nan 0.000 0.525 85 L N 2.166 123.143 121.223 -0.409 0.000 2.305 85 L HA 0.465 4.805 4.340 0.000 0.000 0.281 85 L C -1.114 175.410 176.870 -0.576 0.000 1.085 85 L CA -0.029 54.611 54.840 -0.334 0.000 0.813 85 L CB 0.552 42.479 42.059 -0.220 0.000 1.157 85 L HN 0.650 nan 8.230 nan 0.000 0.436 86 F N 3.946 123.864 119.950 -0.054 0.000 2.646 86 F HA 0.347 4.874 4.527 0.000 0.000 0.364 86 F C -1.986 173.851 175.800 0.063 0.000 1.137 86 F CA -2.131 55.884 58.000 0.025 0.000 1.085 86 F CB 1.224 40.239 39.000 0.025 0.000 1.331 86 F HN 0.284 nan 8.300 nan 0.000 0.472 87 P HA 0.043 nan 4.420 nan 0.000 0.269 87 P C -0.452 176.904 177.300 0.094 0.000 1.209 87 P CA 0.013 63.190 63.100 0.128 0.000 0.776 87 P CB 1.835 33.615 31.700 0.135 0.000 0.876 88 V N 3.576 123.530 119.914 0.067 0.000 2.275 88 V HA 0.119 4.239 4.120 0.000 0.000 0.272 88 V C 0.615 176.692 176.094 -0.029 0.000 1.028 88 V CA -0.164 62.135 62.300 -0.002 0.000 0.810 88 V CB 0.535 32.358 31.823 -0.001 0.000 1.043 88 V HN 0.528 nan 8.190 nan 0.000 0.453 89 T N 7.922 122.424 114.554 -0.087 0.000 2.799 89 T HA 0.227 4.577 4.350 0.000 0.000 0.296 89 T C -2.216 172.462 174.700 -0.038 0.000 0.947 89 T CA -0.629 61.436 62.100 -0.059 0.000 1.141 89 T CB 0.816 69.585 68.868 -0.166 0.000 0.891 89 T HN 0.395 nan 8.240 nan 0.000 0.533 90 P HA 0.010 nan 4.420 nan 0.000 0.264 90 P C 1.148 178.439 177.300 -0.015 0.000 1.183 90 P CA -0.140 62.954 63.100 -0.010 0.000 0.763 90 P CB 0.479 32.182 31.700 0.005 0.000 0.807 91 V N 3.203 123.103 119.914 -0.025 0.000 2.546 91 V HA -0.304 3.816 4.120 0.000 0.000 0.254 91 V C 1.604 177.689 176.094 -0.014 0.000 1.076 91 V CA 2.194 64.479 62.300 -0.026 0.000 1.087 91 V CB -0.794 31.013 31.823 -0.027 0.000 0.674 91 V HN 0.530 nan 8.190 nan 0.000 0.470 92 E N 0.279 120.474 120.200 -0.007 0.000 2.051 92 E HA -0.193 4.157 4.350 0.000 0.000 0.192 92 E C 2.166 178.767 176.600 0.002 0.000 0.991 92 E CA 1.490 57.888 56.400 -0.003 0.000 0.799 92 E CB -0.295 29.405 29.700 -0.001 0.000 0.748 92 E HN 0.570 nan 8.360 nan 0.000 0.449 93 K N 0.996 121.402 120.400 0.011 0.000 2.504 93 K HA 0.018 4.338 4.320 0.000 0.000 0.195 93 K C 0.037 176.661 176.600 0.040 0.000 1.036 93 K CA 0.403 56.705 56.287 0.025 0.000 0.984 93 K CB 0.018 32.546 32.500 0.047 0.000 0.788 93 K HN 0.094 nan 8.250 nan 0.000 0.488 94 K N 2.479 122.892 120.400 0.022 0.000 2.349 94 K HA 0.053 4.373 4.320 0.000 0.000 0.289 94 K C 0.413 177.005 176.600 -0.013 0.000 1.064 94 K CA -0.149 56.142 56.287 0.007 0.000 0.947 94 K CB 0.916 33.394 32.500 -0.037 0.000 1.007 94 K HN 0.062 nan 8.250 nan 0.000 0.478 95 S N 2.408 118.101 115.700 -0.012 0.000 2.801 95 S HA 0.370 4.840 4.470 0.000 0.000 0.312 95 S C 1.090 175.677 174.600 -0.022 0.000 1.112 95 S CA -0.974 57.218 58.200 -0.012 0.000 0.943 95 S CB 0.464 63.658 63.200 -0.009 0.000 1.269 95 S HN 0.506 nan 8.310 nan 0.000 0.558 96 L N -0.201 121.037 121.223 0.025 0.000 2.202 96 L HA 0.255 4.595 4.340 0.000 0.000 0.205 96 L C 1.654 178.595 176.870 0.120 0.000 1.083 96 L CA 0.998 55.892 54.840 0.090 0.000 0.790 96 L CB -0.830 41.281 42.059 0.087 0.000 0.942 96 L HN 0.808 nan 8.230 nan 0.000 0.452 97 D N 0.863 121.306 120.400 0.072 0.000 2.342 97 D HA 0.098 4.738 4.640 0.000 0.000 0.221 97 D C 1.017 177.354 176.300 0.061 0.000 1.101 97 D CA 0.366 54.412 54.000 0.077 0.000 0.837 97 D CB 0.466 41.308 40.800 0.069 0.000 0.938 97 D HN 0.225 nan 8.370 nan 0.000 0.508 98 A N 0.156 122.994 122.820 0.029 0.000 2.704 98 A HA -0.173 4.148 4.320 0.000 0.000 0.299 98 A C 1.758 179.239 177.584 -0.172 0.000 1.507 98 A CA 0.986 53.025 52.037 0.003 0.000 0.776 98 A CB -2.118 16.927 19.000 0.076 0.000 1.027 98 A HN 0.705 nan 8.150 nan 0.000 0.475 99 A N -0.822 121.839 122.820 -0.265 0.000 2.121 99 A HA 0.090 4.411 4.320 0.000 0.000 0.218 99 A C 1.703 178.717 177.584 -0.950 0.000 1.154 99 A CA 1.887 53.477 52.037 -0.746 0.000 0.679 99 A CB -0.212 18.552 19.000 -0.393 0.000 0.795 99 A HN 0.926 nan 8.150 nan 0.000 0.458 100 E N 0.664 120.546 120.200 -0.530 0.000 2.204 100 E HA -0.061 4.289 4.350 0.000 0.000 0.195 100 E C 1.914 178.033 176.600 -0.801 0.000 0.990 100 E CA 1.234 57.364 56.400 -0.450 0.000 0.821 100 E CB -0.511 29.142 29.700 -0.078 0.000 0.750 100 E HN 0.480 nan 8.360 nan 0.000 0.477 101 A N 0.125 122.194 122.820 -1.252 0.000 1.915 101 A HA -0.252 4.068 4.320 0.000 0.000 0.220 101 A C 2.028 179.294 177.584 -0.529 0.000 1.198 101 A CA 2.176 53.487 52.037 -1.209 0.000 0.647 101 A CB -1.081 17.476 19.000 -0.738 0.000 0.825 101 A HN 0.630 nan 8.150 nan 0.000 0.456 102 Y N -2.105 118.000 120.300 -0.325 0.000 2.449 102 Y HA 0.327 4.877 4.550 0.000 0.000 0.254 102 Y C 0.653 176.472 175.900 -0.135 0.000 1.140 102 Y CA -0.833 57.145 58.100 -0.204 0.000 1.272 102 Y CB -0.787 37.575 38.460 -0.163 0.000 1.114 102 Y HN 0.202 nan 8.280 nan 0.000 0.525 103 N N 4.961 123.505 118.700 -0.260 0.000 2.332 103 N HA -0.065 4.675 4.740 0.000 0.000 0.274 103 N C -1.740 173.747 175.510 -0.039 0.000 1.351 103 N CA -1.188 51.784 53.050 -0.131 0.000 0.875 103 N CB 0.823 39.207 38.487 -0.171 0.000 1.140 103 N HN 0.173 nan 8.380 nan 0.000 0.489 104 P HA -0.013 nan 4.420 nan 0.000 0.242 104 P C -0.032 177.277 177.300 0.014 0.000 1.197 104 P CA 0.837 63.950 63.100 0.021 0.000 0.765 104 P CB 0.439 32.156 31.700 0.028 0.000 0.936 105 E N -0.021 120.181 120.200 0.004 0.000 2.499 105 E HA 0.195 4.546 4.350 0.000 0.000 0.199 105 E C 1.097 177.705 176.600 0.012 0.000 1.016 105 E CA -0.191 56.213 56.400 0.008 0.000 0.933 105 E CB 0.155 29.857 29.700 0.004 0.000 1.050 105 E HN 0.149 nan 8.360 nan 0.000 0.462 106 G N 0.860 109.667 108.800 0.011 0.000 2.614 106 G HA2 0.099 4.059 3.960 0.000 0.000 0.239 106 G HA3 0.099 4.059 3.960 0.000 0.000 0.239 106 G C 1.245 176.179 174.900 0.057 0.000 1.240 106 G CA -0.503 44.619 45.100 0.037 0.000 0.842 106 G HN 0.086 nan 8.290 nan 0.000 0.584 107 I N 1.428 122.050 120.570 0.086 0.000 2.151 107 I HA -0.323 3.847 4.170 0.000 0.000 0.243 107 I C 3.103 179.248 176.117 0.047 0.000 1.080 107 I CA 1.959 63.301 61.300 0.069 0.000 1.339 107 I CB -0.200 37.851 38.000 0.085 0.000 1.039 107 I HN 0.553 nan 8.210 nan 0.000 0.409 108 A N -0.121 122.731 122.820 0.053 0.000 1.902 108 A HA -0.264 4.056 4.320 0.000 0.000 0.217 108 A C 2.210 179.754 177.584 -0.067 0.000 1.181 108 A CA 1.766 53.778 52.037 -0.041 0.000 0.623 108 A CB -0.569 18.365 19.000 -0.109 0.000 0.818 108 A HN 0.415 nan 8.150 nan 0.000 0.443 109 Q N -0.414 119.383 119.800 -0.005 0.000 2.079 109 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 109 Q C 2.284 178.285 176.000 0.003 0.000 0.974 109 Q CA 1.556 57.366 55.803 0.011 0.000 0.840 109 Q CB -0.221 28.553 28.738 0.060 0.000 0.898 109 Q HN 0.630 nan 8.270 nan 0.000 0.430 110 R N 0.103 120.610 120.500 0.012 0.000 2.081 110 R HA -0.070 4.270 4.340 0.000 0.000 0.235 110 R C 2.257 178.562 176.300 0.009 0.000 1.131 110 R CA 1.268 57.376 56.100 0.012 0.000 0.960 110 R CB -0.545 29.766 30.300 0.018 0.000 0.856 110 R HN 0.261 nan 8.270 nan 0.000 0.436 111 A N 0.595 123.421 122.820 0.009 0.000 1.902 111 A HA -0.151 4.169 4.320 0.000 0.000 0.217 111 A C 2.207 179.796 177.584 0.008 0.000 1.181 111 A CA 1.926 53.973 52.037 0.017 0.000 0.623 111 A CB -0.793 18.217 19.000 0.017 0.000 0.818 111 A HN 0.281 nan 8.150 nan 0.000 0.443 112 T N -0.391 114.149 114.554 -0.022 0.000 2.674 112 T HA -0.161 4.189 4.350 0.000 0.000 0.265 112 T C 2.082 176.780 174.700 -0.005 0.000 1.039 112 T CA 1.573 63.656 62.100 -0.029 0.000 1.150 112 T CB -0.263 68.564 68.868 -0.069 0.000 0.864 112 T HN 0.491 nan 8.240 nan 0.000 0.427 113 R N 0.766 121.263 120.500 -0.004 0.000 2.096 113 R HA -0.098 4.243 4.340 0.000 0.000 0.240 113 R C 2.795 179.096 176.300 0.002 0.000 1.139 113 R CA 1.460 57.560 56.100 -0.000 0.000 0.952 113 R CB -0.559 29.742 30.300 0.001 0.000 0.854 113 R HN 0.396 nan 8.270 nan 0.000 0.436 114 A N 0.864 123.688 122.820 0.007 0.000 1.877 114 A HA -0.147 4.173 4.320 0.000 0.000 0.216 114 A C 2.157 179.753 177.584 0.019 0.000 1.186 114 A CA 1.270 53.310 52.037 0.005 0.000 0.620 114 A CB -0.473 18.535 19.000 0.014 0.000 0.822 114 A HN 0.199 nan 8.150 nan 0.000 0.443 115 L N -1.199 120.063 121.223 0.065 0.000 2.109 115 L HA -0.099 4.242 4.340 0.000 0.000 0.207 115 L C 2.753 179.690 176.870 0.112 0.000 1.086 115 L CA 0.696 55.626 54.840 0.150 0.000 0.760 115 L CB -0.403 41.761 42.059 0.173 0.000 0.910 115 L HN 0.223 nan 8.230 nan 0.000 0.437 116 R N 0.236 120.769 120.500 0.055 0.000 2.120 116 R HA -0.204 4.136 4.340 0.000 0.000 0.234 116 R C 2.016 178.322 176.300 0.010 0.000 1.123 116 R CA 1.421 57.543 56.100 0.037 0.000 0.975 116 R CB -0.510 29.799 30.300 0.015 0.000 0.866 116 R HN 0.529 nan 8.270 nan 0.000 0.446 117 E N 0.562 120.751 120.200 -0.017 0.000 2.072 117 E HA -0.194 4.156 4.350 0.000 0.000 0.190 117 E C 2.029 178.564 176.600 -0.108 0.000 0.982 117 E CA 0.942 57.312 56.400 -0.049 0.000 0.803 117 E CB 0.067 29.737 29.700 -0.051 0.000 0.755 117 E HN 0.037 nan 8.360 nan 0.000 0.453 118 R N -0.525 119.865 120.500 -0.184 0.000 2.100 118 R HA 0.057 4.397 4.340 0.000 0.000 0.220 118 R C -0.252 175.669 176.300 -0.633 0.000 1.091 118 R CA 0.923 56.753 56.100 -0.451 0.000 0.986 118 R CB 0.126 30.057 30.300 -0.616 0.000 0.888 118 R HN 0.078 nan 8.270 nan 0.000 0.444 119 F N 0.361 120.313 119.950 0.003 0.000 2.564 119 F HA 0.427 4.955 4.527 0.000 0.000 0.368 119 F C -1.911 173.894 175.800 0.008 0.000 1.127 119 F CA -2.684 55.321 58.000 0.009 0.000 1.170 119 F CB 2.043 41.054 39.000 0.020 0.000 1.397 119 F HN -0.048 nan 8.300 nan 0.000 0.493 120 P HA -0.134 nan 4.420 nan 0.000 0.217 120 P C 1.349 178.694 177.300 0.075 0.000 1.150 120 P CA 1.284 64.426 63.100 0.071 0.000 0.832 120 P CB 0.430 32.152 31.700 0.036 0.000 0.787 121 E N -0.766 119.488 120.200 0.090 0.000 2.347 121 E HA -0.025 4.325 4.350 0.000 0.000 0.196 121 E C 0.732 177.369 176.600 0.061 0.000 1.008 121 E CA 0.116 56.557 56.400 0.068 0.000 0.852 121 E CB -0.500 29.240 29.700 0.066 0.000 0.783 121 E HN 0.225 nan 8.360 nan 0.000 0.505 122 L N 1.070 122.345 121.223 0.088 0.000 2.319 122 L HA 0.315 4.655 4.340 0.000 0.000 0.280 122 L C 0.447 177.335 176.870 0.030 0.000 1.099 122 L CA -0.094 54.778 54.840 0.053 0.000 0.828 122 L CB 1.214 43.312 42.059 0.065 0.000 1.150 122 L HN -0.087 nan 8.230 nan 0.000 0.442 123 G N 6.124 114.921 108.800 -0.004 0.000 2.403 123 G HA2 0.491 4.451 3.960 0.000 0.000 0.259 123 G HA3 0.491 4.451 3.960 0.000 0.000 0.259 123 G C -0.634 174.236 174.900 -0.049 0.000 1.244 123 G CA -0.504 44.578 45.100 -0.030 0.000 0.849 123 G HN 0.502 nan 8.290 nan 0.000 0.532 124 I N 2.320 122.854 120.570 -0.060 0.000 2.436 124 I HA 0.386 4.556 4.170 0.000 0.000 0.289 124 I C -0.263 175.779 176.117 -0.124 0.000 1.010 124 I CA -0.978 60.270 61.300 -0.086 0.000 1.098 124 I CB 1.662 39.623 38.000 -0.064 0.000 1.266 124 I HN 0.310 nan 8.210 nan 0.000 0.434 125 I N 5.656 126.126 120.570 -0.167 0.000 2.411 125 I HA 0.235 4.405 4.170 0.000 0.000 0.284 125 I C 0.458 176.433 176.117 -0.237 0.000 1.012 125 I CA -0.402 60.786 61.300 -0.187 0.000 1.119 125 I CB 1.898 39.770 38.000 -0.214 0.000 1.261 125 I HN 0.586 nan 8.210 nan 0.000 0.448 126 T N 0.332 114.759 114.554 -0.211 0.000 2.918 126 T HA 0.301 4.651 4.350 0.000 0.000 0.283 126 T C -0.388 174.208 174.700 -0.175 0.000 1.001 126 T CA -0.765 61.157 62.100 -0.297 0.000 1.041 126 T CB 1.899 70.459 68.868 -0.514 0.000 1.028 126 T HN 0.388 nan 8.240 nan 0.000 0.511 127 D N 1.052 121.332 120.400 -0.201 0.000 2.359 127 D HA 0.324 4.964 4.640 0.000 0.000 0.230 127 D C -0.658 175.753 176.300 0.185 0.000 1.118 127 D CA -0.481 53.490 54.000 -0.049 0.000 0.844 127 D CB 0.573 41.291 40.800 -0.136 0.000 1.059 127 D HN 0.374 nan 8.370 nan 0.000 0.493 128 V N 3.669 123.678 119.914 0.159 0.000 2.322 128 V HA 0.678 4.798 4.120 0.000 0.000 0.258 128 V C 0.441 176.586 176.094 0.085 0.000 1.074 128 V CA -0.019 62.358 62.300 0.128 0.000 0.909 128 V CB -0.265 31.593 31.823 0.057 0.000 1.090 128 V HN 0.737 nan 8.190 nan 0.000 0.486 129 A N 4.490 127.398 122.820 0.147 0.000 2.581 129 A HA 0.847 5.167 4.320 0.000 0.000 0.290 129 A C -0.172 177.557 177.584 0.241 0.000 1.119 129 A CA -0.493 51.618 52.037 0.123 0.000 0.670 129 A CB 1.515 20.567 19.000 0.086 0.000 1.280 129 A HN 0.775 nan 8.150 nan 0.000 0.425 130 L N -2.411 118.918 121.223 0.177 0.000 3.174 130 L HA 0.338 4.678 4.340 0.000 0.000 0.283 130 L C 1.106 178.066 176.870 0.149 0.000 1.187 130 L CA 0.739 55.736 54.840 0.262 0.000 1.018 130 L CB -0.120 42.042 42.059 0.173 0.000 1.433 130 L HN 0.668 nan 8.230 nan 0.000 0.593 131 D N 1.535 121.972 120.400 0.062 0.000 2.228 131 D HA -0.150 4.490 4.640 0.000 0.000 0.203 131 D C -0.820 175.430 176.300 -0.083 0.000 0.988 131 D CA 1.439 55.445 54.000 0.009 0.000 0.864 131 D CB -1.457 39.363 40.800 0.033 0.000 0.928 131 D HN 0.325 nan 8.370 nan 0.000 0.469 132 P HA 0.089 nan 4.420 nan 0.000 0.240 132 P C 0.152 177.026 177.300 -0.710 0.000 1.190 132 P CA 0.512 63.305 63.100 -0.512 0.000 0.781 132 P CB -0.061 31.197 31.700 -0.736 0.000 0.931 133 F N -0.575 119.351 119.950 -0.040 0.000 2.683 133 F HA 0.226 4.753 4.527 0.000 0.000 0.306 133 F C 0.811 176.534 175.800 -0.128 0.000 1.102 133 F CA -0.307 57.650 58.000 -0.073 0.000 1.244 133 F CB -0.473 38.487 39.000 -0.067 0.000 1.029 133 F HN -0.224 nan 8.300 nan 0.000 0.545 134 T N -3.450 111.048 114.554 -0.093 0.000 2.829 134 T HA 0.296 4.646 4.350 0.000 0.000 0.280 134 T C 1.194 175.687 174.700 -0.345 0.000 0.999 134 T CA -0.143 61.753 62.100 -0.339 0.000 0.983 134 T CB 1.822 70.231 68.868 -0.766 0.000 0.968 134 T HN 0.152 nan 8.240 nan 0.000 0.446 135 T N 0.454 114.830 114.554 -0.296 0.000 2.720 135 T HA -0.271 4.080 4.350 0.000 0.000 0.268 135 T C 1.682 176.317 174.700 -0.108 0.000 1.037 135 T CA 2.019 64.036 62.100 -0.139 0.000 1.144 135 T CB -1.081 67.761 68.868 -0.044 0.000 0.864 135 T HN 0.969 nan 8.240 nan 0.000 0.444 136 H N 1.246 120.325 119.070 0.016 0.000 2.457 136 H HA 0.348 4.904 4.556 0.000 0.000 0.294 136 H C 2.057 177.397 175.328 0.021 0.000 1.064 136 H CA 0.511 56.570 56.048 0.018 0.000 1.330 136 H CB -1.035 28.739 29.762 0.020 0.000 1.395 136 H HN 0.583 nan 8.280 nan 0.000 0.541 137 G N -0.671 108.095 108.800 -0.056 0.000 2.179 137 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 137 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 137 G C 0.155 175.125 174.900 0.116 0.000 0.977 137 G CA 0.316 45.425 45.100 0.015 0.000 0.641 137 G HN 0.470 nan 8.290 nan 0.000 0.533 138 Q N -0.561 119.404 119.800 0.276 0.000 2.227 138 Q HA 0.445 4.785 4.340 0.000 0.000 0.245 138 Q C 0.687 176.766 176.000 0.131 0.000 0.926 138 Q CA -0.454 55.481 55.803 0.220 0.000 0.895 138 Q CB 1.204 30.052 28.738 0.183 0.000 1.230 138 Q HN 0.335 nan 8.270 nan 0.000 0.450 139 C N 2.260 121.555 119.300 -0.009 0.000 3.031 139 C HA 0.524 4.984 4.460 0.000 0.000 0.489 139 C C 0.968 175.830 174.990 -0.214 0.000 1.020 139 C CA 0.222 59.157 59.018 -0.139 0.000 1.104 139 C CB -2.060 25.528 27.740 -0.253 0.000 1.470 139 C HN 0.795 nan 8.230 nan 0.000 0.583 140 G N 2.010 110.778 108.800 -0.053 0.000 2.362 140 G HA2 0.092 4.052 3.960 0.000 0.000 0.656 140 G HA3 0.092 4.052 3.960 0.000 0.000 0.656 140 G C -0.757 174.163 174.900 0.034 0.000 1.376 140 G CA -1.162 43.908 45.100 -0.051 0.000 0.971 140 G HN 0.185 nan 8.290 nan 0.000 0.636 141 I N 0.768 121.350 120.570 0.020 0.000 2.752 141 I HA 0.129 4.299 4.170 0.000 0.000 0.289 141 I C 1.242 177.286 176.117 -0.123 0.000 1.197 141 I CA 0.071 61.382 61.300 0.019 0.000 1.432 141 I CB -0.109 37.899 38.000 0.012 0.000 1.359 141 I HN 0.407 nan 8.210 nan 0.000 0.571 142 L N 5.804 126.879 121.223 -0.246 0.000 2.357 142 L HA 0.232 4.572 4.340 0.000 0.000 0.273 142 L C 0.586 177.382 176.870 -0.124 0.000 1.080 142 L CA -0.803 53.881 54.840 -0.260 0.000 0.803 142 L CB 1.187 42.996 42.059 -0.417 0.000 1.174 142 L HN 0.635 nan 8.230 nan 0.000 0.443 143 D N 0.118 120.483 120.400 -0.060 0.000 2.478 143 D HA 0.013 4.653 4.640 0.000 0.000 0.274 143 D C 0.265 176.564 176.300 -0.001 0.000 1.234 143 D CA -0.399 53.599 54.000 -0.003 0.000 1.069 143 D CB 0.505 41.336 40.800 0.051 0.000 1.113 143 D HN 0.350 nan 8.370 nan 0.000 0.571 144 D N -1.303 119.107 120.400 0.016 0.000 2.269 144 D HA -0.052 4.588 4.640 0.000 0.000 0.208 144 D C 0.806 177.119 176.300 0.022 0.000 0.963 144 D CA 0.656 54.664 54.000 0.013 0.000 0.864 144 D CB -0.102 40.706 40.800 0.013 0.000 0.936 144 D HN 0.314 nan 8.370 nan 0.000 0.505 145 D N -0.449 119.976 120.400 0.042 0.000 2.347 145 D HA 0.080 4.721 4.640 0.000 0.000 0.215 145 D C 1.226 177.567 176.300 0.067 0.000 0.976 145 D CA 0.762 54.793 54.000 0.050 0.000 0.884 145 D CB 0.183 41.016 40.800 0.054 0.000 0.915 145 D HN 0.229 nan 8.370 nan 0.000 0.526 146 G N 0.962 109.797 108.800 0.059 0.000 2.248 146 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 146 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 146 G C -0.397 174.570 174.900 0.111 0.000 1.085 146 G CA 0.197 45.323 45.100 0.043 0.000 0.845 146 G HN 0.409 nan 8.290 nan 0.000 0.494 147 Y N -0.246 120.039 120.300 -0.025 0.000 2.442 147 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 147 Y C 0.066 175.948 175.900 -0.029 0.000 0.976 147 Y CA -1.328 56.773 58.100 0.002 0.000 1.040 147 Y CB 1.942 40.412 38.460 0.016 0.000 1.228 147 Y HN 0.338 nan 8.280 nan 0.000 0.451 148 V N 7.581 127.015 119.914 -0.800 0.000 2.425 148 V HA 0.008 4.128 4.120 0.000 0.000 0.276 148 V C 0.295 175.879 176.094 -0.850 0.000 1.017 148 V CA 0.073 61.939 62.300 -0.722 0.000 1.062 148 V CB -0.429 31.002 31.823 -0.654 0.000 0.997 148 V HN 0.643 nan 8.190 nan 0.000 0.476 149 L N 4.793 125.765 121.223 -0.419 0.000 2.462 149 L HA 0.095 4.435 4.340 0.000 0.000 0.272 149 L C 1.521 178.277 176.870 -0.190 0.000 1.166 149 L CA 0.209 54.922 54.840 -0.211 0.000 0.880 149 L CB -0.108 41.892 42.059 -0.098 0.000 1.142 149 L HN 0.603 nan 8.230 nan 0.000 0.473 150 N N 1.645 120.274 118.700 -0.119 0.000 2.092 150 N HA -0.208 4.532 4.740 0.000 0.000 0.189 150 N C 1.477 176.947 175.510 -0.066 0.000 1.040 150 N CA 1.391 54.386 53.050 -0.092 0.000 0.845 150 N CB 0.144 38.613 38.487 -0.031 0.000 1.017 150 N HN 0.763 nan 8.380 nan 0.000 0.426 151 D N -0.471 119.905 120.400 -0.039 0.000 2.162 151 D HA -0.063 4.578 4.640 0.000 0.000 0.203 151 D C 1.822 178.102 176.300 -0.034 0.000 0.967 151 D CA 0.576 54.558 54.000 -0.030 0.000 0.840 151 D CB 0.158 40.948 40.800 -0.016 0.000 0.972 151 D HN 0.098 nan 8.370 nan 0.000 0.482 152 V N 0.879 120.771 119.914 -0.035 0.000 2.295 152 V HA -0.222 3.898 4.120 0.000 0.000 0.246 152 V C 2.755 178.829 176.094 -0.033 0.000 1.049 152 V CA 1.682 63.964 62.300 -0.030 0.000 1.024 152 V CB -0.739 31.068 31.823 -0.027 0.000 0.648 152 V HN 0.165 nan 8.190 nan 0.000 0.447 153 S N -0.027 115.641 115.700 -0.053 0.000 2.374 153 S HA -0.199 4.271 4.470 0.000 0.000 0.227 153 S C 1.848 176.423 174.600 -0.042 0.000 1.037 153 S CA 1.925 60.092 58.200 -0.055 0.000 1.024 153 S CB -0.434 62.704 63.200 -0.104 0.000 0.861 153 S HN 0.530 nan 8.310 nan 0.000 0.456 154 I N 1.598 122.140 120.570 -0.046 0.000 2.493 154 I HA -0.154 4.016 4.170 0.000 0.000 0.254 154 I C 1.684 177.775 176.117 -0.043 0.000 1.160 154 I CA 0.890 62.165 61.300 -0.041 0.000 1.445 154 I CB -0.333 37.644 38.000 -0.039 0.000 1.086 154 I HN 0.219 nan 8.210 nan 0.000 0.433 155 D N 0.401 120.775 120.400 -0.042 0.000 2.178 155 D HA -0.108 4.532 4.640 0.000 0.000 0.202 155 D C 2.315 178.573 176.300 -0.070 0.000 0.974 155 D CA 1.146 55.112 54.000 -0.056 0.000 0.841 155 D CB 0.005 40.775 40.800 -0.051 0.000 0.953 155 D HN 0.231 nan 8.370 nan 0.000 0.478 156 V N 1.372 121.265 119.914 -0.034 0.000 2.302 156 V HA -0.159 3.962 4.120 0.000 0.000 0.243 156 V C 2.762 178.850 176.094 -0.010 0.000 1.036 156 V CA 0.779 63.083 62.300 0.006 0.000 1.020 156 V CB -0.598 31.266 31.823 0.069 0.000 0.657 156 V HN 0.122 nan 8.190 nan 0.000 0.453 157 L N 0.042 121.252 121.223 -0.021 0.000 2.051 157 L HA -0.240 4.100 4.340 0.000 0.000 0.214 157 L C 2.548 179.376 176.870 -0.070 0.000 1.076 157 L CA 1.469 56.286 54.840 -0.039 0.000 0.758 157 L CB -0.809 41.231 42.059 -0.033 0.000 0.890 157 L HN 0.210 nan 8.230 nan 0.000 0.433 158 V N -0.291 119.580 119.914 -0.071 0.000 2.287 158 V HA -0.299 3.821 4.120 0.000 0.000 0.248 158 V C 2.642 178.671 176.094 -0.109 0.000 1.053 158 V CA 1.860 64.111 62.300 -0.081 0.000 1.027 158 V CB -0.596 31.183 31.823 -0.074 0.000 0.646 158 V HN 0.432 nan 8.190 nan 0.000 0.447 159 R N -0.410 120.008 120.500 -0.138 0.000 2.081 159 R HA -0.215 4.125 4.340 0.000 0.000 0.235 159 R C 2.406 178.632 176.300 -0.123 0.000 1.131 159 R CA 1.779 57.766 56.100 -0.188 0.000 0.960 159 R CB -0.421 29.627 30.300 -0.420 0.000 0.856 159 R HN 0.617 nan 8.270 nan 0.000 0.436 160 Q N 0.769 120.503 119.800 -0.110 0.000 2.084 160 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 160 Q C 2.055 177.730 176.000 -0.541 0.000 0.978 160 Q CA 1.725 57.365 55.803 -0.272 0.000 0.844 160 Q CB -0.100 28.494 28.738 -0.240 0.000 0.898 160 Q HN 0.361 nan 8.270 nan 0.000 0.426 161 A N 0.799 123.413 122.820 -0.343 0.000 1.908 161 A HA -0.169 4.151 4.320 0.000 0.000 0.218 161 A C 2.050 179.507 177.584 -0.212 0.000 1.181 161 A CA 1.327 53.197 52.037 -0.279 0.000 0.627 161 A CB -0.678 18.248 19.000 -0.124 0.000 0.818 161 A HN 0.472 nan 8.150 nan 0.000 0.445 162 L N 0.164 121.296 121.223 -0.150 0.000 2.072 162 L HA -0.153 4.188 4.340 0.000 0.000 0.205 162 L C 3.069 179.884 176.870 -0.091 0.000 1.079 162 L CA 1.439 56.230 54.840 -0.081 0.000 0.752 162 L CB -0.468 41.579 42.059 -0.020 0.000 0.906 162 L HN 0.637 nan 8.230 nan 0.000 0.436 163 S N -1.094 114.547 115.700 -0.099 0.000 2.383 163 S HA -0.271 4.199 4.470 0.000 0.000 0.229 163 S C 1.749 176.371 174.600 0.036 0.000 1.030 163 S CA 1.425 59.606 58.200 -0.031 0.000 1.002 163 S CB -0.815 62.379 63.200 -0.011 0.000 0.829 163 S HN 0.547 nan 8.310 nan 0.000 0.467 164 H N 1.199 120.225 119.070 -0.074 0.000 2.389 164 H HA 0.182 4.738 4.556 0.000 0.000 0.299 164 H C 2.652 177.895 175.328 -0.141 0.000 1.081 164 H CA 0.742 56.737 56.048 -0.089 0.000 1.345 164 H CB -0.226 29.487 29.762 -0.081 0.000 1.393 164 H HN 0.612 nan 8.280 nan 0.000 0.520 165 A N 1.220 123.974 122.820 -0.110 0.000 1.930 165 A HA -0.182 4.138 4.320 0.000 0.000 0.217 165 A C 2.074 179.443 177.584 -0.359 0.000 1.175 165 A CA 1.502 53.326 52.037 -0.355 0.000 0.627 165 A CB -0.297 18.238 19.000 -0.776 0.000 0.815 165 A HN 0.394 nan 8.150 nan 0.000 0.443 166 E N -0.280 119.779 120.200 -0.234 0.000 2.118 166 E HA -0.135 4.215 4.350 0.000 0.000 0.195 166 E C 2.101 178.691 176.600 -0.016 0.000 0.992 166 E CA 1.079 57.453 56.400 -0.043 0.000 0.804 166 E CB -0.250 29.470 29.700 0.035 0.000 0.741 166 E HN 0.615 nan 8.360 nan 0.000 0.458 167 A N -0.399 122.414 122.820 -0.012 0.000 2.172 167 A HA 0.077 4.397 4.320 0.000 0.000 0.216 167 A C 1.793 179.368 177.584 -0.015 0.000 1.154 167 A CA 1.268 53.304 52.037 -0.002 0.000 0.701 167 A CB -0.318 18.688 19.000 0.010 0.000 0.789 167 A HN 0.409 nan 8.150 nan 0.000 0.465 168 G N -2.646 106.133 108.800 -0.034 0.000 2.184 168 G HA2 0.168 4.128 3.960 0.000 0.000 0.206 168 G HA3 0.168 4.128 3.960 0.000 0.000 0.206 168 G C 0.376 175.253 174.900 -0.038 0.000 0.995 168 G CA 0.077 45.160 45.100 -0.028 0.000 0.651 168 G HN 1.573 nan 8.290 nan 0.000 0.511 169 A N 0.134 122.923 122.820 -0.051 0.000 2.545 169 A HA 0.513 4.834 4.320 0.000 0.000 0.253 169 A C 1.301 178.850 177.584 -0.057 0.000 1.074 169 A CA 1.365 53.366 52.037 -0.060 0.000 0.760 169 A CB 0.201 19.162 19.000 -0.064 0.000 1.005 169 A HN 0.532 nan 8.150 nan 0.000 0.506 170 Q N 1.132 120.901 119.800 -0.051 0.000 2.378 170 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 170 Q C -0.225 175.739 176.000 -0.060 0.000 0.954 170 Q CA 0.864 56.639 55.803 -0.045 0.000 0.901 170 Q CB 0.180 28.897 28.738 -0.036 0.000 0.981 170 Q HN 0.524 nan 8.270 nan 0.000 0.483 171 V N 0.424 120.292 119.914 -0.076 0.000 2.733 171 V HA 0.446 4.566 4.120 0.000 0.000 0.306 171 V C -0.777 175.275 176.094 -0.071 0.000 1.084 171 V CA -1.195 61.053 62.300 -0.088 0.000 0.905 171 V CB 2.004 33.743 31.823 -0.140 0.000 1.010 171 V HN -0.008 nan 8.190 nan 0.000 0.424 172 V N 1.198 121.088 119.914 -0.040 0.000 2.667 172 V HA 1.027 5.147 4.120 0.000 0.000 0.308 172 V C 0.114 176.211 176.094 0.005 0.000 1.048 172 V CA -0.600 61.705 62.300 0.009 0.000 0.928 172 V CB 1.783 33.637 31.823 0.053 0.000 1.004 172 V HN 1.323 nan 8.190 nan 0.000 0.444 173 A N 4.499 127.352 122.820 0.055 0.000 2.646 173 A HA 0.801 5.121 4.320 0.000 0.000 0.312 173 A C -2.873 174.836 177.584 0.208 0.000 1.245 173 A CA -1.638 50.480 52.037 0.135 0.000 0.755 173 A CB 0.845 19.949 19.000 0.173 0.000 1.132 173 A HN 0.744 nan 8.150 nan 0.000 0.458 174 P HA 0.079 nan 4.420 nan 0.000 0.269 174 P C 0.898 178.244 177.300 0.078 0.000 1.263 174 P CA 0.335 63.487 63.100 0.087 0.000 0.813 174 P CB 0.928 32.660 31.700 0.054 0.000 0.868 175 S N 1.260 116.856 115.700 -0.174 0.000 2.556 175 S HA -0.046 4.424 4.470 0.000 0.000 0.216 175 S C 1.110 175.510 174.600 -0.334 0.000 0.970 175 S CA 0.200 57.988 58.200 -0.686 0.000 0.912 175 S CB -0.699 61.794 63.200 -1.179 0.000 0.790 175 S HN 0.325 nan 8.310 nan 0.000 0.504 176 D N 1.394 121.703 120.400 -0.152 0.000 2.178 176 D HA -0.119 4.521 4.640 0.000 0.000 0.201 176 D C 1.012 177.280 176.300 -0.054 0.000 0.980 176 D CA 0.757 54.696 54.000 -0.102 0.000 0.842 176 D CB -0.529 40.220 40.800 -0.086 0.000 0.948 176 D HN 0.197 nan 8.370 nan 0.000 0.472 177 M N -0.851 118.741 119.600 -0.012 0.000 2.818 177 M HA -0.148 4.332 4.480 0.000 0.000 0.204 177 M C -0.766 175.546 176.300 0.019 0.000 0.552 177 M CA 0.717 56.042 55.300 0.041 0.000 0.687 177 M CB -1.590 31.084 32.600 0.122 0.000 2.512 177 M HN 0.294 nan 8.290 nan 0.000 0.563 178 M N -0.144 119.436 119.600 -0.033 0.000 2.247 178 M HA 0.293 4.773 4.480 0.000 0.000 0.326 178 M C 0.690 176.984 176.300 -0.010 0.000 1.134 178 M CA 0.103 55.376 55.300 -0.044 0.000 1.136 178 M CB 0.417 32.973 32.600 -0.074 0.000 1.454 178 M HN 0.040 nan 8.290 nan 0.000 0.467 179 D N 0.599 120.999 120.400 -0.001 0.000 2.304 179 D HA 0.377 5.018 4.640 0.000 0.000 0.247 179 D C 1.121 177.421 176.300 -0.001 0.000 1.089 179 D CA 0.568 54.572 54.000 0.007 0.000 0.910 179 D CB 1.071 41.881 40.800 0.017 0.000 1.199 179 D HN 0.903 nan 8.370 nan 0.000 0.426 180 G N 1.962 110.762 108.800 0.001 0.000 2.168 180 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 180 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 180 G C 1.284 176.179 174.900 -0.009 0.000 0.977 180 G CA 0.809 45.908 45.100 -0.003 0.000 0.659 180 G HN 0.559 nan 8.290 nan 0.000 0.533 181 R N 0.393 120.887 120.500 -0.010 0.000 2.119 181 R HA 0.129 4.469 4.340 0.000 0.000 0.222 181 R C 2.177 178.471 176.300 -0.010 0.000 1.088 181 R CA 1.532 57.623 56.100 -0.014 0.000 0.984 181 R CB -0.511 29.778 30.300 -0.018 0.000 0.884 181 R HN 0.411 nan 8.270 nan 0.000 0.447 182 I N 1.790 122.357 120.570 -0.005 0.000 2.226 182 I HA -0.095 4.075 4.170 0.000 0.000 0.245 182 I C 2.515 178.627 176.117 -0.009 0.000 1.100 182 I CA 1.579 62.877 61.300 -0.005 0.000 1.374 182 I CB -1.703 36.294 38.000 -0.006 0.000 1.057 182 I HN 0.346 nan 8.210 nan 0.000 0.413 183 G N 0.708 109.503 108.800 -0.009 0.000 2.421 183 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 183 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 183 G C 1.887 176.780 174.900 -0.011 0.000 1.171 183 G CA 1.073 46.167 45.100 -0.009 0.000 0.775 183 G HN 0.477 nan 8.290 nan 0.000 0.543 184 A N 0.676 123.488 122.820 -0.014 0.000 1.917 184 A HA -0.044 4.276 4.320 0.000 0.000 0.219 184 A C 2.420 179.992 177.584 -0.020 0.000 1.182 184 A CA 1.576 53.602 52.037 -0.019 0.000 0.633 184 A CB -0.375 18.611 19.000 -0.023 0.000 0.819 184 A HN 0.409 nan 8.150 nan 0.000 0.448 185 I N -1.499 119.060 120.570 -0.019 0.000 2.333 185 I HA -0.164 4.006 4.170 0.000 0.000 0.246 185 I C 2.591 178.702 176.117 -0.010 0.000 1.106 185 I CA 1.351 62.639 61.300 -0.019 0.000 1.411 185 I CB -0.234 37.754 38.000 -0.020 0.000 1.082 185 I HN 0.271 nan 8.210 nan 0.000 0.420 186 R N 1.542 122.037 120.500 -0.007 0.000 2.083 186 R HA -0.215 4.125 4.340 0.000 0.000 0.237 186 R C 1.999 178.299 176.300 -0.001 0.000 1.137 186 R CA 1.833 57.931 56.100 -0.002 0.000 0.951 186 R CB -0.543 29.754 30.300 -0.005 0.000 0.851 186 R HN 0.358 nan 8.270 nan 0.000 0.434 187 E N -0.807 119.389 120.200 -0.006 0.000 2.051 187 E HA -0.162 4.188 4.350 0.000 0.000 0.192 187 E C 1.833 178.427 176.600 -0.008 0.000 0.991 187 E CA 1.321 57.715 56.400 -0.009 0.000 0.799 187 E CB -0.212 29.481 29.700 -0.013 0.000 0.748 187 E HN 0.486 nan 8.360 nan 0.000 0.449 188 A N 0.681 123.495 122.820 -0.010 0.000 1.933 188 A HA -0.161 4.159 4.320 0.000 0.000 0.218 188 A C 2.122 179.716 177.584 0.017 0.000 1.175 188 A CA 1.052 53.084 52.037 -0.008 0.000 0.628 188 A CB -0.510 18.477 19.000 -0.020 0.000 0.814 188 A HN 0.167 nan 8.150 nan 0.000 0.444 189 L N -0.917 120.326 121.223 0.034 0.000 2.023 189 L HA -0.133 4.207 4.340 0.000 0.000 0.205 189 L C 2.689 179.592 176.870 0.055 0.000 1.073 189 L CA 1.131 56.024 54.840 0.089 0.000 0.745 189 L CB -0.597 41.510 42.059 0.079 0.000 0.900 189 L HN 0.286 nan 8.230 nan 0.000 0.435 190 E N 0.510 120.724 120.200 0.023 0.000 2.048 190 E HA -0.256 4.094 4.350 0.000 0.000 0.202 190 E C 2.345 178.930 176.600 -0.025 0.000 1.021 190 E CA 2.071 58.471 56.400 -0.000 0.000 0.825 190 E CB -0.472 29.227 29.700 -0.003 0.000 0.756 190 E HN 0.552 nan 8.360 nan 0.000 0.454 191 S N 0.575 116.260 115.700 -0.025 0.000 2.423 191 S HA 0.028 4.498 4.470 0.000 0.000 0.231 191 S C 2.024 176.587 174.600 -0.062 0.000 1.014 191 S CA 0.942 59.119 58.200 -0.038 0.000 0.965 191 S CB -0.081 63.101 63.200 -0.031 0.000 0.785 191 S HN 0.281 nan 8.310 nan 0.000 0.495 192 A N 0.928 123.704 122.820 -0.073 0.000 2.235 192 A HA 0.522 4.842 4.320 0.000 0.000 0.208 192 A C 1.835 179.242 177.584 -0.296 0.000 1.172 192 A CA 0.639 52.590 52.037 -0.144 0.000 0.786 192 A CB -1.244 17.709 19.000 -0.079 0.000 0.804 192 A HN 1.486 nan 8.150 nan 0.000 0.479 193 G N -1.376 107.301 108.800 -0.204 0.000 2.159 193 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 193 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 193 G C 0.148 174.922 174.900 -0.211 0.000 0.977 193 G CA 0.323 45.302 45.100 -0.202 0.000 0.652 193 G HN 0.663 nan 8.290 nan 0.000 0.531 194 H N 1.642 120.705 119.070 -0.012 0.000 2.799 194 H HA 0.289 4.846 4.556 0.000 0.000 0.225 194 H C 2.040 177.361 175.328 -0.011 0.000 1.904 194 H CA 0.882 56.924 56.048 -0.010 0.000 1.344 194 H CB -0.209 29.546 29.762 -0.011 0.000 1.744 194 H HN 0.505 nan 8.280 nan 0.000 0.542 195 T N -2.678 111.918 114.554 0.069 0.000 3.055 195 T HA -0.062 4.288 4.350 0.000 0.000 0.265 195 T C 1.218 175.940 174.700 0.037 0.000 1.111 195 T CA 0.416 62.538 62.100 0.038 0.000 1.118 195 T CB 0.257 69.133 68.868 0.013 0.000 0.909 195 T HN 0.234 nan 8.240 nan 0.000 0.501 196 N N 1.016 119.744 118.700 0.047 0.000 2.230 196 N HA 0.189 4.929 4.740 0.000 0.000 0.202 196 N C -0.339 175.182 175.510 0.019 0.000 1.119 196 N CA -0.027 53.040 53.050 0.028 0.000 0.851 196 N CB 0.811 39.312 38.487 0.024 0.000 0.990 196 N HN 0.296 nan 8.380 nan 0.000 0.497 197 V N 2.320 122.249 119.914 0.026 0.000 2.479 197 V HA 0.091 4.211 4.120 0.000 0.000 0.281 197 V C 0.754 176.841 176.094 -0.013 0.000 1.031 197 V CA -0.191 62.107 62.300 -0.004 0.000 1.038 197 V CB 0.298 32.111 31.823 -0.015 0.000 0.981 197 V HN 0.049 nan 8.190 nan 0.000 0.478 198 R N 3.292 123.773 120.500 -0.032 0.000 2.490 198 R HA 0.548 4.888 4.340 0.000 0.000 0.278 198 R C -0.797 175.471 176.300 -0.054 0.000 1.069 198 R CA -0.344 55.728 56.100 -0.046 0.000 1.080 198 R CB 1.188 31.448 30.300 -0.067 0.000 1.030 198 R HN 0.534 nan 8.270 nan 0.000 0.491 199 V N 3.909 123.791 119.914 -0.052 0.000 2.384 199 V HA 0.315 4.435 4.120 0.000 0.000 0.287 199 V C -0.269 175.778 176.094 -0.078 0.000 1.020 199 V CA -0.571 61.701 62.300 -0.047 0.000 0.850 199 V CB 1.438 33.246 31.823 -0.025 0.000 0.987 199 V HN 0.719 nan 8.190 nan 0.000 0.436 200 M N 5.376 124.915 119.600 -0.101 0.000 2.044 200 M HA 0.712 5.193 4.480 0.000 0.000 0.333 200 M C -0.002 176.253 176.300 -0.074 0.000 1.004 200 M CA -0.460 54.739 55.300 -0.168 0.000 0.954 200 M CB 0.899 33.311 32.600 -0.314 0.000 1.468 200 M HN 0.723 nan 8.290 nan 0.000 0.414 201 A N 4.272 127.067 122.820 -0.041 0.000 2.409 201 A HA 0.335 4.655 4.320 0.000 0.000 0.262 201 A C -1.314 176.300 177.584 0.049 0.000 1.113 201 A CA -0.189 51.870 52.037 0.037 0.000 0.790 201 A CB 0.011 19.016 19.000 0.008 0.000 1.046 201 A HN 0.810 nan 8.150 nan 0.000 0.496 202 Y N 2.940 123.239 120.300 -0.001 0.000 2.616 202 Y HA 0.158 4.708 4.550 0.000 0.000 0.350 202 Y C 1.512 177.410 175.900 -0.003 0.000 1.119 202 Y CA 0.349 58.459 58.100 0.017 0.000 1.467 202 Y CB 0.597 39.070 38.460 0.022 0.000 1.287 202 Y HN 0.746 nan 8.280 nan 0.000 0.504 203 S N 1.792 117.543 115.700 0.085 0.000 2.356 203 S HA 0.120 4.590 4.470 0.000 0.000 0.219 203 S C 1.000 175.603 174.600 0.004 0.000 1.036 203 S CA 0.593 58.811 58.200 0.031 0.000 0.965 203 S CB 0.128 63.322 63.200 -0.009 0.000 0.864 203 S HN 0.538 nan 8.310 nan 0.000 0.471 204 A N 1.844 124.667 122.820 0.005 0.000 2.511 204 A HA 0.574 4.894 4.320 0.000 0.000 0.340 204 A C -0.272 177.250 177.584 -0.104 0.000 1.396 204 A CA -0.459 51.522 52.037 -0.094 0.000 0.887 204 A CB 0.092 19.106 19.000 0.023 0.000 1.145 204 A HN 0.249 nan 8.150 nan 0.000 0.497 205 K N 2.632 122.934 120.400 -0.165 0.000 2.394 205 K HA 0.574 4.894 4.320 0.000 0.000 0.260 205 K C -1.582 174.930 176.600 -0.147 0.000 0.967 205 K CA -0.387 55.892 56.287 -0.014 0.000 0.855 205 K CB 0.726 33.276 32.500 0.083 0.000 1.101 205 K HN 0.544 nan 8.250 nan 0.000 0.433 206 Y N 1.233 121.493 120.300 -0.065 0.000 2.432 206 Y HA 0.430 4.980 4.550 0.000 0.000 0.322 206 Y C 0.478 176.387 175.900 0.015 0.000 1.246 206 Y CA -0.831 57.208 58.100 -0.101 0.000 1.268 206 Y CB 1.675 39.908 38.460 -0.377 0.000 1.276 206 Y HN 0.647 nan 8.280 nan 0.000 0.499 207 A N 1.878 124.798 122.820 0.166 0.000 2.666 207 A HA 0.453 4.773 4.320 0.000 0.000 0.312 207 A C -0.087 177.521 177.584 0.040 0.000 1.471 207 A CA -0.076 52.015 52.037 0.089 0.000 1.134 207 A CB -0.543 18.469 19.000 0.020 0.000 1.129 207 A HN 0.478 nan 8.150 nan 0.000 0.539 208 S N 1.153 116.777 115.700 -0.127 0.000 2.568 208 S HA 0.610 5.080 4.470 0.000 0.000 0.302 208 S C 1.077 175.504 174.600 -0.288 0.000 1.082 208 S CA 0.086 58.146 58.200 -0.233 0.000 1.009 208 S CB 1.561 64.450 63.200 -0.518 0.000 1.069 208 S HN 1.147 nan 8.310 nan 0.000 0.500 209 A N 2.828 125.517 122.820 -0.219 0.000 2.119 209 A HA 0.135 4.455 4.320 0.000 0.000 0.216 209 A C 1.016 178.439 177.584 -0.269 0.000 1.152 209 A CA 0.811 52.705 52.037 -0.239 0.000 0.708 209 A CB -0.692 18.140 19.000 -0.279 0.000 0.805 209 A HN 0.881 nan 8.150 nan 0.000 0.460 210 Y N -1.581 118.608 120.300 -0.186 0.000 2.639 210 Y HA -0.135 4.415 4.550 0.000 0.000 0.297 210 Y C 1.338 177.239 175.900 0.002 0.000 1.151 210 Y CA 0.819 58.872 58.100 -0.079 0.000 1.335 210 Y CB -0.400 38.045 38.460 -0.024 0.000 0.994 210 Y HN 0.472 nan 8.280 nan 0.000 0.548 211 Y N -1.287 119.101 120.300 0.145 0.000 2.546 211 Y HA 0.145 4.695 4.550 0.000 0.000 0.287 211 Y C 2.297 178.256 175.900 0.099 0.000 1.158 211 Y CA -0.315 57.835 58.100 0.084 0.000 1.307 211 Y CB -1.117 37.343 38.460 -0.000 0.000 1.036 211 Y HN 0.090 nan 8.280 nan 0.000 0.532 212 G N 2.125 111.036 108.800 0.183 0.000 2.732 212 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 212 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 212 G C -0.434 174.531 174.900 0.109 0.000 1.203 212 G CA 1.309 46.479 45.100 0.116 0.000 0.780 212 G HN 0.297 nan 8.290 nan 0.000 0.621 213 P HA -0.044 nan 4.420 nan 0.000 0.220 213 P C 1.512 178.801 177.300 -0.020 0.000 1.148 213 P CA 0.560 63.677 63.100 0.029 0.000 0.803 213 P CB -0.134 31.590 31.700 0.039 0.000 0.782 214 F N 1.057 120.969 119.950 -0.063 0.000 2.171 214 F HA -0.160 4.367 4.527 0.000 0.000 0.300 214 F C 2.102 177.813 175.800 -0.149 0.000 1.090 214 F CA 1.450 59.388 58.000 -0.103 0.000 1.293 214 F CB -0.195 38.781 39.000 -0.039 0.000 1.013 214 F HN -0.259 nan 8.300 nan 0.000 0.486 215 R N -0.078 120.472 120.500 0.082 0.000 2.092 215 R HA -0.172 4.168 4.340 0.000 0.000 0.231 215 R C 1.968 178.176 176.300 -0.153 0.000 1.119 215 R CA 1.532 57.629 56.100 -0.006 0.000 0.970 215 R CB -0.744 29.597 30.300 0.069 0.000 0.864 215 R HN 0.309 nan 8.270 nan 0.000 0.440 216 D N 0.749 121.054 120.400 -0.158 0.000 2.097 216 D HA -0.116 4.524 4.640 0.000 0.000 0.195 216 D C 1.830 177.918 176.300 -0.353 0.000 0.989 216 D CA 1.612 55.492 54.000 -0.200 0.000 0.827 216 D CB -0.099 40.614 40.800 -0.145 0.000 0.966 216 D HN 0.181 nan 8.370 nan 0.000 0.456 217 A N 0.092 122.575 122.820 -0.561 0.000 1.917 217 A HA -0.152 4.168 4.320 0.000 0.000 0.219 217 A C 2.386 179.448 177.584 -0.871 0.000 1.182 217 A CA 2.709 54.157 52.037 -0.983 0.000 0.633 217 A CB -0.799 17.103 19.000 -1.830 0.000 0.819 217 A HN 0.431 nan 8.150 nan 0.000 0.448 218 V N -4.245 115.242 119.914 -0.712 0.000 3.660 218 V HA 0.542 4.662 4.120 0.000 0.000 0.276 218 V C 1.083 177.023 176.094 -0.256 0.000 1.317 218 V CA 0.296 62.337 62.300 -0.433 0.000 1.097 218 V CB -1.015 30.569 31.823 -0.398 0.000 0.863 218 V HN 1.738 nan 8.190 nan 0.000 0.438 219 G N 1.426 110.088 108.800 -0.230 0.000 2.540 219 G HA2 0.045 4.005 3.960 0.000 0.000 0.260 219 G HA3 0.045 4.005 3.960 0.000 0.000 0.260 219 G C -0.112 174.724 174.900 -0.107 0.000 0.993 219 G CA 0.717 45.730 45.100 -0.146 0.000 1.327 219 G HN 1.853 nan 8.290 nan 0.000 0.485 231 T N -1.990 112.518 114.554 -0.076 0.000 3.081 231 T HA 0.169 4.519 4.350 0.000 0.000 0.255 231 T C 1.420 176.251 174.700 0.219 0.000 1.113 231 T CA 1.651 63.829 62.100 0.130 0.000 1.082 231 T CB -0.495 68.558 68.868 0.308 0.000 0.939 231 T HN 0.893 nan 8.240 nan 0.000 0.506 232 Y N -0.315 120.020 120.300 0.058 0.000 2.585 232 Y HA 0.538 5.089 4.550 0.000 0.000 0.272 232 Y C 0.926 176.830 175.900 0.006 0.000 1.119 232 Y CA -1.239 56.876 58.100 0.025 0.000 1.255 232 Y CB -0.152 38.303 38.460 -0.009 0.000 1.284 232 Y HN 0.095 nan 8.280 nan 0.000 0.499 233 Q N 1.658 121.355 119.800 -0.172 0.000 2.306 233 Q HA 0.387 4.727 4.340 0.000 0.000 0.241 233 Q C -0.456 175.499 176.000 -0.075 0.000 0.948 233 Q CA -0.504 55.243 55.803 -0.093 0.000 0.886 233 Q CB 1.374 30.048 28.738 -0.108 0.000 1.227 233 Q HN 0.246 nan 8.270 nan 0.000 0.457 234 M N 1.397 120.917 119.600 -0.133 0.000 2.248 234 M HA 0.016 4.496 4.480 0.000 0.000 0.337 234 M C 0.010 176.343 176.300 0.055 0.000 1.121 234 M CA -0.175 55.032 55.300 -0.155 0.000 1.155 234 M CB 0.234 32.508 32.600 -0.544 0.000 1.514 234 M HN 0.514 nan 8.290 nan 0.000 0.452 235 D N 3.682 124.149 120.400 0.111 0.000 2.401 235 D HA 0.100 4.740 4.640 0.000 0.000 0.254 235 D C -1.761 174.773 176.300 0.390 0.000 1.192 235 D CA -1.781 52.334 54.000 0.192 0.000 0.885 235 D CB 1.090 41.967 40.800 0.129 0.000 1.147 235 D HN 0.229 nan 8.370 nan 0.000 0.478 236 P HA -0.151 nan 4.420 nan 0.000 0.218 236 P C 0.718 178.160 177.300 0.237 0.000 1.146 236 P CA 1.366 64.672 63.100 0.343 0.000 0.820 236 P CB 0.160 31.997 31.700 0.228 0.000 0.778 237 A N -2.012 120.924 122.820 0.193 0.000 2.168 237 A HA -0.037 4.284 4.320 0.000 0.000 0.215 237 A C 0.804 178.488 177.584 0.167 0.000 1.152 237 A CA 0.725 52.844 52.037 0.138 0.000 0.716 237 A CB -0.699 18.360 19.000 0.099 0.000 0.794 237 A HN 0.188 nan 8.150 nan 0.000 0.465 238 N N -1.091 117.763 118.700 0.257 0.000 2.399 238 N HA 0.424 5.164 4.740 0.000 0.000 0.295 238 N C 0.404 176.103 175.510 0.315 0.000 1.048 238 N CA 0.164 53.358 53.050 0.240 0.000 0.886 238 N CB 1.773 40.385 38.487 0.207 0.000 1.185 238 N HN 0.092 nan 8.380 nan 0.000 0.487 239 S N 0.939 116.777 115.700 0.231 0.000 2.931 239 S HA 0.062 4.532 4.470 0.000 0.000 0.251 239 S C 0.720 175.436 174.600 0.193 0.000 1.078 239 S CA 0.119 58.458 58.200 0.230 0.000 0.835 239 S CB 0.007 63.302 63.200 0.159 0.000 0.798 239 S HN 0.406 nan 8.310 nan 0.000 0.495 240 D N 1.907 122.406 120.400 0.165 0.000 2.144 240 D HA -0.110 4.530 4.640 0.000 0.000 0.199 240 D C 1.776 178.221 176.300 0.242 0.000 0.984 240 D CA 1.047 55.147 54.000 0.167 0.000 0.834 240 D CB -0.381 40.526 40.800 0.178 0.000 0.955 240 D HN 0.626 nan 8.370 nan 0.000 0.465 241 E N 0.460 120.800 120.200 0.233 0.000 2.130 241 E HA -0.212 4.138 4.350 0.000 0.000 0.196 241 E C 1.948 178.657 176.600 0.183 0.000 0.998 241 E CA 1.084 57.619 56.400 0.224 0.000 0.806 241 E CB 0.029 29.807 29.700 0.129 0.000 0.738 241 E HN 0.192 nan 8.360 nan 0.000 0.459 242 A N 0.782 123.695 122.820 0.154 0.000 1.933 242 A HA -0.154 4.166 4.320 0.000 0.000 0.218 242 A C 2.152 179.821 177.584 0.142 0.000 1.175 242 A CA 1.096 53.205 52.037 0.120 0.000 0.628 242 A CB -0.548 18.570 19.000 0.195 0.000 0.814 242 A HN 0.286 nan 8.150 nan 0.000 0.444 243 L N -1.444 119.874 121.223 0.159 0.000 2.093 243 L HA -0.161 4.179 4.340 0.000 0.000 0.208 243 L C 2.575 179.511 176.870 0.109 0.000 1.085 243 L CA 1.126 56.083 54.840 0.196 0.000 0.755 243 L CB -0.833 41.273 42.059 0.078 0.000 0.904 243 L HN 0.467 nan 8.230 nan 0.000 0.435 244 H N -0.105 119.054 119.070 0.148 0.000 2.389 244 H HA -0.096 4.461 4.556 0.000 0.000 0.299 244 H C 2.179 177.535 175.328 0.046 0.000 1.081 244 H CA 1.074 57.183 56.048 0.101 0.000 1.345 244 H CB 0.204 30.009 29.762 0.072 0.000 1.393 244 H HN 0.333 nan 8.280 nan 0.000 0.520 245 E N 0.563 120.840 120.200 0.128 0.000 2.077 245 E HA -0.089 4.261 4.350 0.000 0.000 0.193 245 E C 2.539 179.124 176.600 -0.026 0.000 0.989 245 E CA 0.473 56.898 56.400 0.042 0.000 0.800 245 E CB -0.179 29.528 29.700 0.012 0.000 0.746 245 E HN 0.204 nan 8.360 nan 0.000 0.452 246 V N 1.400 121.272 119.914 -0.072 0.000 2.379 246 V HA -0.191 3.929 4.120 0.000 0.000 0.245 246 V C 2.428 178.269 176.094 -0.422 0.000 1.044 246 V CA 1.544 63.702 62.300 -0.237 0.000 1.036 246 V CB -0.755 30.893 31.823 -0.291 0.000 0.664 246 V HN 0.227 nan 8.190 nan 0.000 0.453 247 A N 0.219 122.807 122.820 -0.386 0.000 1.908 247 A HA -0.207 4.113 4.320 0.000 0.000 0.218 247 A C 2.427 179.938 177.584 -0.122 0.000 1.181 247 A CA 2.335 54.205 52.037 -0.278 0.000 0.627 247 A CB -0.842 18.198 19.000 0.066 0.000 0.818 247 A HN 0.581 nan 8.150 nan 0.000 0.445 248 A N -0.135 122.656 122.820 -0.048 0.000 1.902 248 A HA -0.180 4.140 4.320 0.000 0.000 0.217 248 A C 1.738 179.295 177.584 -0.045 0.000 1.181 248 A CA 1.922 53.948 52.037 -0.018 0.000 0.623 248 A CB -0.558 18.450 19.000 0.014 0.000 0.818 248 A HN 0.474 nan 8.150 nan 0.000 0.443 249 D N -0.080 120.276 120.400 -0.073 0.000 2.183 249 D HA -0.051 4.589 4.640 0.000 0.000 0.203 249 D C 1.900 178.151 176.300 -0.082 0.000 0.969 249 D CA 0.781 54.741 54.000 -0.065 0.000 0.842 249 D CB -0.273 40.489 40.800 -0.062 0.000 0.957 249 D HN 0.463 nan 8.370 nan 0.000 0.484 250 L N 0.613 121.755 121.223 -0.136 0.000 2.056 250 L HA -0.066 4.274 4.340 0.000 0.000 0.207 250 L C 2.477 179.311 176.870 -0.059 0.000 1.078 250 L CA 0.995 55.767 54.840 -0.113 0.000 0.749 250 L CB -0.393 41.562 42.059 -0.174 0.000 0.901 250 L HN -0.035 nan 8.230 nan 0.000 0.433 251 A N -0.151 122.639 122.820 -0.050 0.000 1.972 251 A HA -0.196 4.124 4.320 0.000 0.000 0.219 251 A C 2.033 179.609 177.584 -0.013 0.000 1.169 251 A CA 1.459 53.486 52.037 -0.017 0.000 0.635 251 A CB -0.373 18.626 19.000 -0.003 0.000 0.810 251 A HN 0.470 nan 8.150 nan 0.000 0.446 252 E N -1.701 118.488 120.200 -0.019 0.000 2.502 252 E HA 0.257 4.607 4.350 0.000 0.000 0.194 252 E C 1.035 177.627 176.600 -0.014 0.000 1.062 252 E CA 0.288 56.680 56.400 -0.013 0.000 0.867 252 E CB -0.038 29.655 29.700 -0.013 0.000 0.888 252 E HN 0.741 nan 8.360 nan 0.000 0.510 253 G N 0.956 109.746 108.800 -0.017 0.000 2.168 253 G HA2 -0.247 3.713 3.960 0.000 0.000 0.197 253 G HA3 -0.247 3.713 3.960 0.000 0.000 0.197 253 G C 0.367 175.255 174.900 -0.019 0.000 0.997 253 G CA -0.209 44.883 45.100 -0.014 0.000 0.658 253 G HN 0.419 nan 8.290 nan 0.000 0.513 254 A N 0.466 123.269 122.820 -0.027 0.000 2.546 254 A HA 0.466 4.786 4.320 0.000 0.000 0.243 254 A C 1.214 178.782 177.584 -0.027 0.000 1.063 254 A CA 1.023 53.042 52.037 -0.032 0.000 0.757 254 A CB 0.235 19.210 19.000 -0.041 0.000 0.991 254 A HN 0.287 nan 8.150 nan 0.000 0.503 255 D N 1.333 121.715 120.400 -0.028 0.000 2.289 255 D HA 0.094 4.734 4.640 0.000 0.000 0.207 255 D C 0.044 176.344 176.300 0.000 0.000 0.966 255 D CA 1.317 55.308 54.000 -0.016 0.000 0.868 255 D CB 0.120 40.905 40.800 -0.026 0.000 0.943 255 D HN 0.639 nan 8.370 nan 0.000 0.514 256 M N -0.101 119.484 119.600 -0.025 0.000 2.470 256 M HA 0.252 4.732 4.480 0.000 0.000 0.285 256 M C -0.962 175.337 176.300 -0.001 0.000 1.213 256 M CA -0.860 54.455 55.300 0.025 0.000 0.901 256 M CB 3.616 36.115 32.600 -0.168 0.000 1.718 256 M HN -0.283 nan 8.290 nan 0.000 0.469 257 V N -0.631 119.333 119.914 0.084 0.000 2.914 257 V HA 0.855 4.975 4.120 0.000 0.000 0.314 257 V C -1.030 175.111 176.094 0.079 0.000 1.084 257 V CA -0.696 61.621 62.300 0.028 0.000 0.963 257 V CB 2.244 34.059 31.823 -0.012 0.000 1.025 257 V HN 1.022 nan 8.190 nan 0.000 0.432 258 M N 2.663 122.265 119.600 0.003 0.000 2.518 258 M HA 0.761 5.241 4.480 0.000 0.000 0.300 258 M C -1.903 174.415 176.300 0.031 0.000 1.175 258 M CA -0.654 54.641 55.300 -0.008 0.000 0.890 258 M CB 2.406 34.868 32.600 -0.229 0.000 1.710 258 M HN 0.674 nan 8.290 nan 0.000 0.453 259 V N 3.621 123.579 119.914 0.074 0.000 2.513 259 V HA 0.626 4.746 4.120 0.000 0.000 0.299 259 V C -0.712 175.474 176.094 0.153 0.000 1.035 259 V CA -0.585 61.795 62.300 0.134 0.000 0.889 259 V CB 1.862 33.790 31.823 0.176 0.000 0.988 259 V HN 0.816 nan 8.190 nan 0.000 0.440 260 K N 5.930 126.443 120.400 0.189 0.000 2.550 260 K HA 0.526 4.846 4.320 0.000 0.000 0.252 260 K C -2.988 173.726 176.600 0.190 0.000 0.943 260 K CA -1.452 54.969 56.287 0.223 0.000 0.806 260 K CB 3.022 35.683 32.500 0.270 0.000 1.289 260 K HN 0.331 nan 8.250 nan 0.000 0.435 261 P HA 0.128 nan 4.420 nan 0.000 0.291 261 P C -0.089 177.398 177.300 0.313 0.000 1.287 261 P CA -0.110 63.142 63.100 0.252 0.000 0.767 261 P CB 0.547 32.391 31.700 0.241 0.000 1.290 262 G N -1.490 107.508 108.800 0.330 0.000 2.534 262 G HA2 0.022 3.982 3.960 0.000 0.000 0.224 262 G HA3 0.022 3.982 3.960 0.000 0.000 0.224 262 G C 1.362 176.562 174.900 0.500 0.000 1.822 262 G CA 0.121 45.462 45.100 0.402 0.000 0.805 262 G HN 0.342 nan 8.290 nan 0.000 0.649 263 M N 1.160 121.029 119.600 0.447 0.000 2.149 263 M HA -0.017 4.463 4.480 0.000 0.000 0.261 263 M C -0.637 175.624 176.300 -0.064 0.000 1.064 263 M CA 1.482 56.852 55.300 0.116 0.000 1.102 263 M CB -0.477 32.117 32.600 -0.010 0.000 1.369 263 M HN 0.119 nan 8.290 nan 0.000 0.408 264 P HA -0.110 nan 4.420 nan 0.000 0.236 264 P C -0.427 176.376 177.300 -0.828 0.000 1.172 264 P CA 1.272 64.060 63.100 -0.521 0.000 0.759 264 P CB -0.141 31.125 31.700 -0.723 0.000 0.843 265 Y N -2.454 117.802 120.300 -0.072 0.000 2.696 265 Y HA 0.276 4.826 4.550 0.000 0.000 0.255 265 Y C 1.544 177.467 175.900 0.039 0.000 1.103 265 Y CA -0.329 57.731 58.100 -0.066 0.000 1.126 265 Y CB -0.423 37.981 38.460 -0.093 0.000 1.197 265 Y HN -0.197 nan 8.280 nan 0.000 0.574 266 L N 0.592 121.870 121.223 0.092 0.000 2.131 266 L HA -0.224 4.116 4.340 0.000 0.000 0.210 266 L C 2.187 179.111 176.870 0.090 0.000 1.092 266 L CA 1.746 56.653 54.840 0.112 0.000 0.759 266 L CB -0.178 41.893 42.059 0.021 0.000 0.903 266 L HN 0.443 nan 8.230 nan 0.000 0.435 267 D N 0.473 120.904 120.400 0.052 0.000 2.158 267 D HA -0.249 4.391 4.640 0.000 0.000 0.197 267 D C 1.978 178.341 176.300 0.106 0.000 0.995 267 D CA 1.367 55.401 54.000 0.058 0.000 0.846 267 D CB -0.258 40.560 40.800 0.030 0.000 0.941 267 D HN 0.253 nan 8.370 nan 0.000 0.456 268 I N 1.019 121.687 120.570 0.164 0.000 2.252 268 I HA -0.165 4.005 4.170 0.000 0.000 0.245 268 I C 2.828 179.057 176.117 0.186 0.000 1.102 268 I CA 0.384 61.811 61.300 0.213 0.000 1.385 268 I CB -1.094 37.102 38.000 0.327 0.000 1.064 268 I HN -0.023 nan 8.210 nan 0.000 0.414 269 V N 1.459 121.483 119.914 0.182 0.000 2.287 269 V HA -0.313 3.807 4.120 0.000 0.000 0.248 269 V C 2.804 178.966 176.094 0.113 0.000 1.053 269 V CA 2.212 64.603 62.300 0.151 0.000 1.027 269 V CB -0.874 31.051 31.823 0.170 0.000 0.646 269 V HN 0.354 nan 8.190 nan 0.000 0.447 270 R N 0.793 121.351 120.500 0.096 0.000 2.082 270 R HA -0.154 4.186 4.340 0.000 0.000 0.234 270 R C 2.396 178.730 176.300 0.057 0.000 1.136 270 R CA 1.901 58.038 56.100 0.063 0.000 0.935 270 R CB -0.589 29.739 30.300 0.045 0.000 0.842 270 R HN 0.443 nan 8.270 nan 0.000 0.430 271 R N -0.339 120.201 120.500 0.067 0.000 2.105 271 R HA -0.086 4.254 4.340 0.000 0.000 0.239 271 R C 2.277 178.614 176.300 0.062 0.000 1.135 271 R CA 1.596 57.725 56.100 0.049 0.000 0.967 271 R CB -0.522 29.818 30.300 0.068 0.000 0.861 271 R HN 0.139 nan 8.270 nan 0.000 0.442 272 V N 1.416 121.411 119.914 0.135 0.000 2.358 272 V HA -0.227 3.893 4.120 0.000 0.000 0.246 272 V C 2.307 178.531 176.094 0.217 0.000 1.047 272 V CA 1.729 64.174 62.300 0.241 0.000 1.035 272 V CB -0.361 31.599 31.823 0.228 0.000 0.658 272 V HN 0.182 nan 8.190 nan 0.000 0.452 273 K N 0.790 121.264 120.400 0.123 0.000 2.026 273 K HA -0.176 4.144 4.320 0.000 0.000 0.208 273 K C 1.709 178.331 176.600 0.037 0.000 1.048 273 K CA 1.891 58.227 56.287 0.081 0.000 0.929 273 K CB -0.667 31.859 32.500 0.043 0.000 0.713 273 K HN 0.408 nan 8.250 nan 0.000 0.439 274 D N 0.111 120.513 120.400 0.003 0.000 2.144 274 D HA -0.130 4.510 4.640 0.000 0.000 0.199 274 D C 1.769 178.000 176.300 -0.115 0.000 0.984 274 D CA 1.103 55.078 54.000 -0.041 0.000 0.834 274 D CB -0.057 40.719 40.800 -0.041 0.000 0.955 274 D HN 0.343 nan 8.370 nan 0.000 0.465 275 E N -0.865 119.205 120.200 -0.216 0.000 2.076 275 E HA -0.030 4.320 4.350 0.000 0.000 0.190 275 E C 1.286 177.484 176.600 -0.671 0.000 0.979 275 E CA 0.818 56.898 56.400 -0.534 0.000 0.807 275 E CB -0.021 29.183 29.700 -0.827 0.000 0.761 275 E HN 0.238 nan 8.360 nan 0.000 0.454 276 F N -0.299 119.652 119.950 0.002 0.000 2.717 276 F HA 0.322 4.849 4.527 0.000 0.000 0.297 276 F C 0.362 176.166 175.800 0.007 0.000 1.113 276 F CA -0.239 57.764 58.000 0.005 0.000 1.319 276 F CB 0.486 39.491 39.000 0.009 0.000 1.097 276 F HN -0.247 nan 8.300 nan 0.000 0.595 277 R N 0.095 120.682 120.500 0.145 0.000 3.516 277 R HA -0.171 4.169 4.340 0.000 0.000 0.271 277 R C -0.209 176.150 176.300 0.098 0.000 1.098 277 R CA 0.682 56.834 56.100 0.085 0.000 0.732 277 R CB -2.622 27.707 30.300 0.049 0.000 1.152 277 R HN 0.295 nan 8.270 nan 0.000 0.455 278 A N 0.225 123.123 122.820 0.130 0.000 2.322 278 A HA 0.779 5.099 4.320 0.000 0.000 0.327 278 A C -2.334 175.297 177.584 0.079 0.000 1.134 278 A CA -1.824 50.273 52.037 0.101 0.000 0.831 278 A CB 1.091 20.152 19.000 0.101 0.000 1.288 278 A HN -0.095 nan 8.150 nan 0.000 0.472 279 P HA 0.223 nan 4.420 nan 0.000 0.265 279 P C -0.727 176.670 177.300 0.162 0.000 1.222 279 P CA 0.770 63.945 63.100 0.125 0.000 0.767 279 P CB 0.536 32.397 31.700 0.268 0.000 0.801 280 T N 4.379 118.880 114.554 -0.088 0.000 2.824 280 T HA 0.602 4.952 4.350 0.000 0.000 0.282 280 T C -0.611 173.885 174.700 -0.340 0.000 0.993 280 T CA -0.159 61.921 62.100 -0.034 0.000 0.967 280 T CB 0.446 69.301 68.868 -0.022 0.000 0.960 280 T HN 0.008 nan 8.240 nan 0.000 0.441 281 F N 1.396 121.303 119.950 -0.071 0.000 2.593 281 F HA 0.813 5.340 4.527 0.000 0.000 0.320 281 F C -0.119 175.601 175.800 -0.132 0.000 1.060 281 F CA -1.074 56.851 58.000 -0.126 0.000 0.940 281 F CB 1.909 40.806 39.000 -0.171 0.000 1.268 281 F HN 0.299 nan 8.300 nan 0.000 0.475 282 V N 2.222 122.104 119.914 -0.053 0.000 2.932 282 V HA 0.484 4.605 4.120 0.000 0.000 0.307 282 V C -2.169 173.806 176.094 -0.199 0.000 1.147 282 V CA -0.637 61.584 62.300 -0.131 0.000 0.951 282 V CB 2.125 33.794 31.823 -0.257 0.000 1.031 282 V HN 0.593 nan 8.190 nan 0.000 0.426 283 Y N 4.809 124.996 120.300 -0.189 0.000 2.356 283 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 283 Y C 0.257 176.111 175.900 -0.077 0.000 0.958 283 Y CA -0.541 57.478 58.100 -0.134 0.000 1.196 283 Y CB 1.620 40.070 38.460 -0.016 0.000 1.137 283 Y HN 0.736 nan 8.280 nan 0.000 0.485 284 Q N 6.630 126.553 119.800 0.204 0.000 2.381 284 Q HA 0.384 4.724 4.340 0.000 0.000 0.243 284 Q C -0.317 175.990 176.000 0.511 0.000 1.154 284 Q CA -0.462 55.550 55.803 0.347 0.000 0.899 284 Q CB 0.184 29.135 28.738 0.356 0.000 1.396 284 Q HN 0.673 nan 8.270 nan 0.000 0.485 285 V N 1.239 121.417 119.914 0.440 0.000 3.385 285 V HA 0.156 4.276 4.120 0.000 0.000 0.301 285 V C 1.415 177.820 176.094 0.518 0.000 1.082 285 V CA 0.497 63.029 62.300 0.387 0.000 1.085 285 V CB 1.048 33.007 31.823 0.225 0.000 1.152 285 V HN 0.897 nan 8.190 nan 0.000 0.465 286 S N 1.197 117.183 115.700 0.477 0.000 2.372 286 S HA -0.149 4.321 4.470 0.000 0.000 0.227 286 S C 1.913 176.698 174.600 0.308 0.000 1.044 286 S CA 1.628 60.006 58.200 0.296 0.000 1.050 286 S CB -1.617 61.711 63.200 0.213 0.000 0.901 286 S HN 1.612 nan 8.310 nan 0.000 0.447 287 G N 1.217 110.213 108.800 0.326 0.000 2.443 287 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 287 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 287 G C 1.355 176.484 174.900 0.382 0.000 1.131 287 G CA 0.664 45.955 45.100 0.319 0.000 0.775 287 G HN 0.671 nan 8.290 nan 0.000 0.547 288 E N -0.711 119.740 120.200 0.418 0.000 2.072 288 E HA -0.144 4.207 4.350 0.000 0.000 0.191 288 E C 2.017 178.951 176.600 0.557 0.000 0.985 288 E CA 0.913 57.582 56.400 0.448 0.000 0.801 288 E CB -0.242 29.701 29.700 0.406 0.000 0.750 288 E HN 0.590 nan 8.360 nan 0.000 0.452 289 Y N 1.228 121.722 120.300 0.323 0.000 2.163 289 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 289 Y C 2.240 178.234 175.900 0.157 0.000 1.136 289 Y CA 1.523 59.701 58.100 0.131 0.000 1.147 289 Y CB -0.301 38.123 38.460 -0.060 0.000 0.987 289 Y HN -0.013 nan 8.280 nan 0.000 0.509 290 A N 1.315 124.294 122.820 0.266 0.000 1.902 290 A HA -0.203 4.117 4.320 0.000 0.000 0.217 290 A C 2.366 179.990 177.584 0.067 0.000 1.181 290 A CA 2.063 54.180 52.037 0.134 0.000 0.623 290 A CB -1.042 18.051 19.000 0.156 0.000 0.818 290 A HN 0.735 nan 8.150 nan 0.000 0.443 291 M N -1.962 117.716 119.600 0.129 0.000 2.254 291 M HA -0.093 4.387 4.480 0.000 0.000 0.265 291 M C 1.890 178.196 176.300 0.010 0.000 1.066 291 M CA 2.156 57.495 55.300 0.065 0.000 1.123 291 M CB -0.796 31.852 32.600 0.081 0.000 1.388 291 M HN 0.391 nan 8.290 nan 0.000 0.425 292 H N 0.406 119.533 119.070 0.095 0.000 2.299 292 H HA -0.035 4.521 4.556 0.000 0.000 0.302 292 H C 2.118 177.465 175.328 0.030 0.000 1.078 292 H CA 2.477 58.584 56.048 0.099 0.000 1.323 292 H CB -0.223 29.673 29.762 0.222 0.000 1.381 292 H HN 0.368 nan 8.280 nan 0.000 0.498 293 M N 0.348 119.996 119.600 0.079 0.000 2.065 293 M HA -0.076 4.404 4.480 0.000 0.000 0.259 293 M C 2.446 178.705 176.300 -0.068 0.000 1.069 293 M CA 1.976 57.241 55.300 -0.058 0.000 1.110 293 M CB -0.823 31.545 32.600 -0.386 0.000 1.328 293 M HN 0.310 nan 8.290 nan 0.000 0.405 294 G N -0.784 107.963 108.800 -0.087 0.000 2.505 294 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 294 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 294 G C 1.546 176.295 174.900 -0.253 0.000 1.145 294 G CA 1.342 46.353 45.100 -0.148 0.000 0.761 294 G HN 0.712 nan 8.290 nan 0.000 0.571 295 A N 0.478 123.206 122.820 -0.154 0.000 1.930 295 A HA 0.124 4.444 4.320 0.000 0.000 0.217 295 A C 2.408 179.921 177.584 -0.118 0.000 1.175 295 A CA 1.207 53.165 52.037 -0.132 0.000 0.627 295 A CB -0.291 18.761 19.000 0.086 0.000 0.815 295 A HN 0.387 nan 8.150 nan 0.000 0.443 296 I N -0.498 120.039 120.570 -0.055 0.000 2.226 296 I HA -0.316 3.855 4.170 0.000 0.000 0.245 296 I C 2.751 178.816 176.117 -0.087 0.000 1.100 296 I CA 1.527 62.806 61.300 -0.035 0.000 1.374 296 I CB -0.374 37.625 38.000 -0.000 0.000 1.057 296 I HN 0.421 nan 8.210 nan 0.000 0.413 297 Q N 0.436 120.159 119.800 -0.129 0.000 2.167 297 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 297 Q C 1.554 177.421 176.000 -0.222 0.000 0.970 297 Q CA 1.357 57.076 55.803 -0.139 0.000 0.855 297 Q CB -0.254 28.411 28.738 -0.122 0.000 0.911 297 Q HN 0.621 nan 8.270 nan 0.000 0.438 298 N N -0.526 117.918 118.700 -0.427 0.000 2.521 298 N HA 0.007 4.747 4.740 0.000 0.000 0.188 298 N C 0.654 175.935 175.510 -0.383 0.000 1.146 298 N CA 0.225 52.890 53.050 -0.643 0.000 0.893 298 N CB 0.338 37.828 38.487 -1.663 0.000 0.975 298 N HN 0.320 nan 8.380 nan 0.000 0.451 299 G N 0.435 109.133 108.800 -0.169 0.000 2.153 299 G HA2 -0.214 3.746 3.960 0.000 0.000 0.252 299 G HA3 -0.214 3.746 3.960 0.000 0.000 0.252 299 G C 0.405 175.437 174.900 0.220 0.000 0.994 299 G CA 0.132 45.252 45.100 0.032 0.000 0.698 299 G HN 0.391 nan 8.290 nan 0.000 0.521 300 W N -0.442 120.856 121.300 -0.003 0.000 2.523 300 W HA 0.504 5.164 4.660 0.000 0.000 0.278 300 W C 1.397 177.910 176.519 -0.010 0.000 1.236 300 W CA 0.229 57.570 57.345 -0.008 0.000 1.306 300 W CB -0.285 29.168 29.460 -0.012 0.000 1.101 300 W HN 0.229 nan 8.180 nan 0.000 0.577 301 L N -0.471 120.876 121.223 0.207 0.000 2.370 301 L HA 0.670 5.010 4.340 0.000 0.000 0.266 301 L C 0.318 177.227 176.870 0.064 0.000 1.002 301 L CA -1.176 53.731 54.840 0.113 0.000 0.818 301 L CB 1.433 43.551 42.059 0.098 0.000 1.325 301 L HN -0.336 nan 8.230 nan 0.000 0.418 302 A N 0.824 123.669 122.820 0.042 0.000 2.332 302 A HA 0.163 4.484 4.320 0.000 0.000 0.258 302 A C 0.991 178.574 177.584 -0.003 0.000 1.087 302 A CA -0.136 51.913 52.037 0.019 0.000 0.802 302 A CB 0.487 19.494 19.000 0.012 0.000 1.042 302 A HN 0.946 nan 8.150 nan 0.000 0.489 303 E N 0.644 120.834 120.200 -0.017 0.000 2.204 303 E HA -0.173 4.177 4.350 0.000 0.000 0.195 303 E C 1.859 178.411 176.600 -0.080 0.000 0.990 303 E CA 1.449 57.820 56.400 -0.047 0.000 0.821 303 E CB -0.060 29.624 29.700 -0.027 0.000 0.750 303 E HN 0.858 nan 8.360 nan 0.000 0.477 304 S N -0.153 115.515 115.700 -0.053 0.000 2.442 304 S HA -0.124 4.346 4.470 0.000 0.000 0.236 304 S C 2.029 176.582 174.600 -0.079 0.000 1.007 304 S CA 0.846 59.010 58.200 -0.059 0.000 0.965 304 S CB -0.268 62.911 63.200 -0.034 0.000 0.773 304 S HN 0.199 nan 8.310 nan 0.000 0.504 305 V N 2.008 121.882 119.914 -0.066 0.000 2.439 305 V HA -0.200 3.921 4.120 0.000 0.000 0.253 305 V C 2.091 178.077 176.094 -0.180 0.000 1.074 305 V CA 1.928 64.192 62.300 -0.060 0.000 1.076 305 V CB -0.616 31.228 31.823 0.036 0.000 0.664 305 V HN 0.627 nan 8.190 nan 0.000 0.461 306 I N -0.856 119.531 120.570 -0.304 0.000 2.113 306 I HA -0.284 3.886 4.170 0.000 0.000 0.238 306 I C 2.327 178.269 176.117 -0.292 0.000 1.070 306 I CA 1.877 62.863 61.300 -0.523 0.000 1.332 306 I CB -0.395 37.185 38.000 -0.700 0.000 1.044 306 I HN 0.260 nan 8.210 nan 0.000 0.402 307 L N 0.287 121.401 121.223 -0.181 0.000 2.083 307 L HA -0.234 4.106 4.340 0.000 0.000 0.209 307 L C 2.616 179.429 176.870 -0.095 0.000 1.083 307 L CA 1.429 56.207 54.840 -0.104 0.000 0.752 307 L CB -0.572 41.446 42.059 -0.068 0.000 0.899 307 L HN 0.353 nan 8.230 nan 0.000 0.433 308 E N 0.180 120.318 120.200 -0.103 0.000 2.051 308 E HA -0.252 4.098 4.350 0.000 0.000 0.192 308 E C 2.293 178.812 176.600 -0.135 0.000 0.991 308 E CA 1.714 58.057 56.400 -0.095 0.000 0.799 308 E CB 0.061 29.718 29.700 -0.071 0.000 0.748 308 E HN 0.498 nan 8.360 nan 0.000 0.449 309 S N 0.368 115.965 115.700 -0.171 0.000 2.382 309 S HA -0.155 4.315 4.470 0.000 0.000 0.228 309 S C 2.068 176.499 174.600 -0.282 0.000 1.027 309 S CA 1.098 59.147 58.200 -0.251 0.000 0.991 309 S CB -0.520 62.490 63.200 -0.316 0.000 0.823 309 S HN 0.315 nan 8.310 nan 0.000 0.469 310 L N 0.877 122.041 121.223 -0.097 0.000 2.131 310 L HA -0.015 4.325 4.340 0.000 0.000 0.206 310 L C 2.972 179.862 176.870 0.034 0.000 1.087 310 L CA 1.365 56.254 54.840 0.082 0.000 0.767 310 L CB -1.256 40.868 42.059 0.109 0.000 0.917 310 L HN 0.337 nan 8.230 nan 0.000 0.441 311 T N 0.307 114.836 114.554 -0.041 0.000 2.759 311 T HA -0.210 4.140 4.350 0.000 0.000 0.269 311 T C 2.036 176.696 174.700 -0.067 0.000 1.042 311 T CA 1.411 63.487 62.100 -0.040 0.000 1.140 311 T CB -0.197 68.641 68.868 -0.050 0.000 0.864 311 T HN 0.454 nan 8.240 nan 0.000 0.455 312 A N 0.992 123.713 122.820 -0.165 0.000 1.902 312 A HA -0.014 4.306 4.320 0.000 0.000 0.217 312 A C 1.924 179.403 177.584 -0.176 0.000 1.181 312 A CA 1.350 53.258 52.037 -0.216 0.000 0.623 312 A CB -0.941 17.851 19.000 -0.347 0.000 0.818 312 A HN 0.449 nan 8.150 nan 0.000 0.443 313 F N 0.544 120.488 119.950 -0.011 0.000 2.095 313 F HA -0.152 4.375 4.527 0.000 0.000 0.298 313 F C 2.371 178.152 175.800 -0.031 0.000 1.104 313 F CA 1.547 59.539 58.000 -0.013 0.000 1.232 313 F CB -0.430 38.564 39.000 -0.010 0.000 0.987 313 F HN 0.054 nan 8.300 nan 0.000 0.475 314 K N 0.261 120.744 120.400 0.138 0.000 2.063 314 K HA -0.183 4.137 4.320 0.000 0.000 0.208 314 K C 2.243 178.857 176.600 0.024 0.000 1.048 314 K CA 1.177 57.494 56.287 0.050 0.000 0.928 314 K CB -0.667 31.847 32.500 0.023 0.000 0.713 314 K HN 0.244 nan 8.250 nan 0.000 0.442 315 R N 0.674 121.180 120.500 0.010 0.000 2.081 315 R HA -0.081 4.259 4.340 0.000 0.000 0.235 315 R C 2.036 178.339 176.300 0.006 0.000 1.131 315 R CA 1.411 57.508 56.100 -0.004 0.000 0.960 315 R CB -0.186 30.099 30.300 -0.024 0.000 0.856 315 R HN 0.156 nan 8.270 nan 0.000 0.436 316 A N -0.641 122.193 122.820 0.024 0.000 2.121 316 A HA 0.052 4.373 4.320 0.000 0.000 0.218 316 A C 1.498 179.108 177.584 0.044 0.000 1.154 316 A CA 1.446 53.507 52.037 0.042 0.000 0.679 316 A CB -0.221 18.825 19.000 0.076 0.000 0.795 316 A HN 0.645 nan 8.150 nan 0.000 0.458 317 G N -2.914 105.905 108.800 0.032 0.000 2.205 317 G HA2 0.217 4.177 3.960 0.000 0.000 0.180 317 G HA3 0.217 4.177 3.960 0.000 0.000 0.180 317 G C 0.355 175.241 174.900 -0.024 0.000 1.004 317 G CA 0.053 45.157 45.100 0.007 0.000 0.670 317 G HN 1.481 nan 8.290 nan 0.000 0.496 318 A N 0.561 123.373 122.820 -0.013 0.000 2.511 318 A HA 0.501 4.821 4.320 0.000 0.000 0.242 318 A C 1.198 178.663 177.584 -0.198 0.000 1.069 318 A CA 1.022 52.995 52.037 -0.107 0.000 0.763 318 A CB 0.276 19.243 19.000 -0.055 0.000 1.001 318 A HN 0.220 nan 8.150 nan 0.000 0.498 319 D N 1.762 121.924 120.400 -0.398 0.000 2.162 319 D HA 0.114 4.754 4.640 0.000 0.000 0.205 319 D C 0.977 176.953 176.300 -0.539 0.000 0.964 319 D CA 1.766 55.484 54.000 -0.468 0.000 0.847 319 D CB 0.221 40.673 40.800 -0.579 0.000 0.988 319 D HN 0.685 nan 8.370 nan 0.000 0.480 320 G N -0.064 108.226 108.800 -0.850 0.000 2.612 320 G HA2 0.617 4.577 3.960 0.000 0.000 0.298 320 G HA3 0.617 4.577 3.960 0.000 0.000 0.298 320 G C -1.315 173.475 174.900 -0.183 0.000 1.336 320 G CA -0.557 44.327 45.100 -0.361 0.000 0.953 320 G HN -0.016 nan 8.290 nan 0.000 0.482 321 I N 0.701 121.206 120.570 -0.109 0.000 2.447 321 I HA 0.269 4.439 4.170 0.000 0.000 0.287 321 I C -0.888 175.089 176.117 -0.233 0.000 1.023 321 I CA -0.658 60.512 61.300 -0.216 0.000 1.083 321 I CB 2.229 40.115 38.000 -0.190 0.000 1.245 321 I HN 0.118 nan 8.210 nan 0.000 0.434 322 L N 5.692 126.699 121.223 -0.361 0.000 2.283 322 L HA 0.474 4.814 4.340 0.000 0.000 0.287 322 L C 0.327 176.879 176.870 -0.530 0.000 1.073 322 L CA 0.479 54.970 54.840 -0.581 0.000 0.822 322 L CB 0.906 42.323 42.059 -1.069 0.000 1.186 322 L HN 0.592 nan 8.230 nan 0.000 0.436 323 T N 1.602 115.898 114.554 -0.431 0.000 3.032 323 T HA 0.332 4.682 4.350 0.000 0.000 0.312 323 T C 0.686 175.185 174.700 -0.334 0.000 1.078 323 T CA -0.387 61.562 62.100 -0.252 0.000 1.028 323 T CB 0.468 69.349 68.868 0.021 0.000 1.091 323 T HN 0.370 nan 8.240 nan 0.000 0.457 324 Y N 3.003 123.227 120.300 -0.127 0.000 2.483 324 Y HA 0.123 4.673 4.550 0.000 0.000 0.291 324 Y C 1.398 177.180 175.900 -0.196 0.000 1.143 324 Y CA 0.620 58.525 58.100 -0.325 0.000 1.289 324 Y CB -0.362 37.640 38.460 -0.764 0.000 0.983 324 Y HN 0.650 nan 8.280 nan 0.000 0.556 325 F N -0.691 119.405 119.950 0.244 0.000 2.804 325 F HA 0.153 4.680 4.527 0.000 0.000 0.303 325 F C 2.121 177.961 175.800 0.066 0.000 1.154 325 F CA -0.056 58.074 58.000 0.216 0.000 1.401 325 F CB -0.854 38.264 39.000 0.197 0.000 1.106 325 F HN 0.028 nan 8.300 nan 0.000 0.568 326 A N 0.117 122.998 122.820 0.102 0.000 1.940 326 A HA -0.248 4.072 4.320 0.000 0.000 0.219 326 A C 2.465 180.053 177.584 0.007 0.000 1.176 326 A CA 1.830 53.862 52.037 -0.009 0.000 0.631 326 A CB -0.495 18.400 19.000 -0.175 0.000 0.814 326 A HN 0.337 nan 8.150 nan 0.000 0.446 327 K N -0.685 119.726 120.400 0.018 0.000 2.044 327 K HA -0.129 4.191 4.320 0.000 0.000 0.204 327 K C 2.269 178.949 176.600 0.133 0.000 1.049 327 K CA 1.341 57.679 56.287 0.085 0.000 0.945 327 K CB -0.230 32.370 32.500 0.167 0.000 0.724 327 K HN 0.637 nan 8.250 nan 0.000 0.440 328 Q N 0.019 119.926 119.800 0.179 0.000 2.061 328 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 328 Q C 2.123 178.185 176.000 0.103 0.000 0.984 328 Q CA 1.696 57.597 55.803 0.163 0.000 0.846 328 Q CB -0.203 28.675 28.738 0.234 0.000 0.902 328 Q HN 0.389 nan 8.270 nan 0.000 0.421 329 A N 1.159 124.042 122.820 0.106 0.000 1.902 329 A HA -0.139 4.181 4.320 0.000 0.000 0.217 329 A C 2.313 179.923 177.584 0.044 0.000 1.181 329 A CA 1.666 53.735 52.037 0.052 0.000 0.623 329 A CB -0.814 18.223 19.000 0.062 0.000 0.818 329 A HN 0.411 nan 8.150 nan 0.000 0.443 330 A N -0.767 122.084 122.820 0.052 0.000 1.972 330 A HA -0.126 4.195 4.320 0.000 0.000 0.219 330 A C 1.991 179.604 177.584 0.048 0.000 1.169 330 A CA 1.573 53.636 52.037 0.043 0.000 0.635 330 A CB -0.345 18.681 19.000 0.044 0.000 0.810 330 A HN 0.522 nan 8.150 nan 0.000 0.446 331 E N -0.187 120.050 120.200 0.061 0.000 2.028 331 E HA -0.189 4.161 4.350 0.000 0.000 0.190 331 E C 2.216 178.840 176.600 0.040 0.000 0.984 331 E CA 1.327 57.761 56.400 0.057 0.000 0.800 331 E CB -0.351 29.392 29.700 0.071 0.000 0.758 331 E HN 0.767 nan 8.360 nan 0.000 0.448 332 Q N 0.411 120.231 119.800 0.034 0.000 2.135 332 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 332 Q C 2.368 178.376 176.000 0.014 0.000 0.981 332 Q CA 1.080 56.894 55.803 0.018 0.000 0.856 332 Q CB -0.126 28.614 28.738 0.003 0.000 0.902 332 Q HN 0.225 nan 8.270 nan 0.000 0.425 333 L N -0.168 121.065 121.223 0.016 0.000 2.141 333 L HA -0.130 4.210 4.340 0.000 0.000 0.209 333 L C 2.136 179.015 176.870 0.016 0.000 1.094 333 L CA 0.892 55.740 54.840 0.013 0.000 0.763 333 L CB -0.197 41.870 42.059 0.013 0.000 0.908 333 L HN 0.103 nan 8.230 nan 0.000 0.437 334 R N 0.291 120.803 120.500 0.021 0.000 2.316 334 R HA 0.001 4.341 4.340 0.000 0.000 0.202 334 R C 0.188 176.499 176.300 0.019 0.000 1.029 334 R CA 0.259 56.371 56.100 0.021 0.000 1.018 334 R CB -0.017 30.299 30.300 0.026 0.000 0.888 334 R HN 0.266 nan 8.270 nan 0.000 0.471 335 R N 1.283 121.793 120.500 0.017 0.000 2.870 335 R HA 0.280 4.620 4.340 0.000 0.000 0.254 335 R C 0.132 176.440 176.300 0.013 0.000 1.392 335 R CA 0.015 56.124 56.100 0.015 0.000 1.322 335 R CB 0.758 31.067 30.300 0.015 0.000 1.205 335 R HN 0.155 nan 8.270 nan 0.000 0.597 336 G N 0.000 108.808 108.800 0.013 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925