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 1o3r_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.344 176.300 0.074 0.000 2.045 8 D CA 0.000 54.037 54.000 0.062 0.000 0.868 8 D CB 0.000 40.839 40.800 0.065 0.000 0.688 9 P HA -0.181 nan 4.420 nan 0.000 0.214 9 P C 1.344 178.720 177.300 0.126 0.000 1.162 9 P CA 2.368 65.513 63.100 0.075 0.000 0.879 9 P CB -0.533 31.189 31.700 0.038 0.000 0.786 10 T N -3.028 111.601 114.554 0.124 0.000 3.118 10 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 10 T C 1.716 176.609 174.700 0.321 0.000 1.166 10 T CA 0.474 62.713 62.100 0.231 0.000 1.073 10 T CB -0.799 68.177 68.868 0.179 0.000 0.884 10 T HN -0.086 nan 8.240 nan 0.000 0.550 11 L N 1.101 122.448 121.223 0.207 0.000 2.062 11 L HA 0.243 4.582 4.340 -0.001 0.000 0.202 11 L C 2.514 179.502 176.870 0.195 0.000 1.079 11 L CA 1.630 56.569 54.840 0.164 0.000 0.755 11 L CB -0.702 41.405 42.059 0.080 0.000 0.913 11 L HN 0.048 nan 8.230 nan 0.000 0.445 12 E N -1.005 119.293 120.200 0.164 0.000 2.187 12 E HA -0.311 4.038 4.350 -0.001 0.000 0.199 12 E C 1.608 178.333 176.600 0.208 0.000 1.004 12 E CA 1.877 58.365 56.400 0.146 0.000 0.813 12 E CB -0.448 29.328 29.700 0.127 0.000 0.736 12 E HN 0.633 nan 8.360 nan 0.000 0.468 13 W N 0.119 121.480 121.300 0.103 0.000 2.380 13 W HA -0.194 4.465 4.660 -0.002 0.000 0.317 13 W C 1.986 178.604 176.519 0.165 0.000 1.196 13 W CA 1.479 58.901 57.345 0.128 0.000 1.307 13 W CB -0.928 28.584 29.460 0.087 0.000 1.157 13 W HN 0.122 nan 8.180 nan 0.000 0.483 14 F N 0.954 120.818 119.950 -0.142 0.000 2.069 14 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 14 F C 2.212 177.880 175.800 -0.220 0.000 1.113 14 F CA 2.452 60.227 58.000 -0.375 0.000 1.214 14 F CB -0.916 38.031 39.000 -0.088 0.000 0.978 14 F HN -0.119 nan 8.300 nan 0.000 0.474 15 L N 0.265 121.434 121.223 -0.090 0.000 2.042 15 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 15 L C 2.771 179.526 176.870 -0.192 0.000 1.076 15 L CA 1.827 56.562 54.840 -0.175 0.000 0.749 15 L CB -1.182 40.858 42.059 -0.032 0.000 0.893 15 L HN 0.426 nan 8.230 nan 0.000 0.432 16 S N -1.362 114.279 115.700 -0.099 0.000 2.465 16 S HA -0.227 4.243 4.470 -0.001 0.000 0.241 16 S C 1.248 175.710 174.600 -0.230 0.000 1.000 16 S CA 1.185 59.324 58.200 -0.103 0.000 0.964 16 S CB -0.539 62.658 63.200 -0.005 0.000 0.763 16 S HN 0.539 nan 8.310 nan 0.000 0.512 17 H N -0.533 118.275 119.070 -0.437 0.000 2.487 17 H HA 0.510 5.066 4.556 -0.000 0.000 0.290 17 H C -0.255 174.799 175.328 -0.456 0.000 1.081 17 H CA -0.744 55.038 56.048 -0.443 0.000 1.116 17 H CB -0.096 29.352 29.762 -0.523 0.000 1.560 17 H HN 0.349 nan 8.280 nan 0.000 0.548 18 C N 0.420 119.519 119.300 -0.336 0.000 2.562 18 C HA 0.349 4.808 4.460 -0.001 0.000 0.332 18 C C 0.033 174.879 174.990 -0.240 0.000 1.201 18 C CA -0.880 57.959 59.018 -0.298 0.000 1.803 18 C CB 1.540 29.093 27.740 -0.311 0.000 2.328 18 C HN 0.542 nan 8.230 nan 0.000 0.500 19 H N 2.047 121.068 119.070 -0.082 0.000 2.562 19 H HA 0.350 4.905 4.556 -0.001 0.000 0.314 19 H C -0.234 175.062 175.328 -0.052 0.000 1.079 19 H CA -0.005 55.995 56.048 -0.081 0.000 1.349 19 H CB 0.850 30.618 29.762 0.010 0.000 1.432 19 H HN 0.346 nan 8.280 nan 0.000 0.479 20 I N 4.830 125.386 120.570 -0.024 0.000 2.342 20 I HA 0.129 4.299 4.170 -0.001 0.000 0.291 20 I C 0.780 176.816 176.117 -0.135 0.000 1.010 20 I CA -0.159 61.143 61.300 0.003 0.000 1.308 20 I CB 0.440 38.435 38.000 -0.008 0.000 1.400 20 I HN 0.485 nan 8.210 nan 0.000 0.488 21 H N 5.447 124.560 119.070 0.073 0.000 2.731 21 H HA 0.532 5.089 4.556 0.000 0.000 0.368 21 H C -0.485 174.818 175.328 -0.042 0.000 1.168 21 H CA -0.888 55.142 56.048 -0.031 0.000 1.181 21 H CB 2.713 32.440 29.762 -0.058 0.000 1.743 21 H HN 0.325 nan 8.280 nan 0.000 0.547 22 K N 1.896 122.246 120.400 -0.084 0.000 2.259 22 K HA 0.386 4.706 4.320 -0.001 0.000 0.249 22 K C -1.289 175.141 176.600 -0.284 0.000 0.942 22 K CA -0.705 55.553 56.287 -0.049 0.000 0.816 22 K CB 2.132 34.618 32.500 -0.024 0.000 1.155 22 K HN 0.496 nan 8.250 nan 0.000 0.428 23 Y N 1.558 121.906 120.300 0.080 0.000 2.354 23 Y HA 0.232 4.782 4.550 -0.000 0.000 0.330 23 Y C -2.134 173.789 175.900 0.038 0.000 1.011 23 Y CA -1.942 56.193 58.100 0.058 0.000 1.099 23 Y CB 2.043 40.533 38.460 0.050 0.000 1.179 23 Y HN 0.413 nan 8.280 nan 0.000 0.442 24 P HA 0.046 nan 4.420 nan 0.000 0.274 24 P C 0.235 177.590 177.300 0.092 0.000 1.237 24 P CA -0.150 63.008 63.100 0.096 0.000 0.793 24 P CB 1.529 33.267 31.700 0.064 0.000 0.977 25 S N 1.374 117.108 115.700 0.058 0.000 2.553 25 S HA -0.076 4.393 4.470 -0.001 0.000 0.271 25 S C 0.834 175.455 174.600 0.034 0.000 1.362 25 S CA 0.699 58.922 58.200 0.038 0.000 1.010 25 S CB -0.654 62.558 63.200 0.021 0.000 0.865 25 S HN 0.546 nan 8.310 nan 0.000 0.543 26 K N -0.742 119.670 120.400 0.020 0.000 3.495 26 K HA -0.190 4.129 4.320 -0.001 0.000 0.315 26 K C 0.384 176.993 176.600 0.015 0.000 1.301 26 K CA 1.179 57.472 56.287 0.011 0.000 0.985 26 K CB -2.566 29.939 32.500 0.007 0.000 1.244 26 K HN 0.888 nan 8.250 nan 0.000 0.433 27 S N -0.197 115.524 115.700 0.037 0.000 2.707 27 S HA 0.470 4.939 4.470 -0.001 0.000 0.276 27 S C 0.161 174.763 174.600 0.002 0.000 1.179 27 S CA -0.654 57.578 58.200 0.054 0.000 0.992 27 S CB 1.990 65.268 63.200 0.130 0.000 1.030 27 S HN 0.080 nan 8.310 nan 0.000 0.554 28 T N 2.146 116.702 114.554 0.003 0.000 2.756 28 T HA 0.437 4.787 4.350 -0.001 0.000 0.290 28 T C 0.659 175.234 174.700 -0.210 0.000 0.985 28 T CA -0.470 61.556 62.100 -0.124 0.000 0.955 28 T CB 0.916 69.679 68.868 -0.176 0.000 0.930 28 T HN 0.457 nan 8.240 nan 0.000 0.451 29 L N 3.273 124.258 121.223 -0.395 0.000 2.168 29 L HA 0.412 4.752 4.340 -0.001 0.000 0.203 29 L C 0.485 177.089 176.870 -0.443 0.000 1.078 29 L CA 1.101 55.585 54.840 -0.594 0.000 0.780 29 L CB 0.017 41.534 42.059 -0.904 0.000 0.939 29 L HN 0.575 nan 8.230 nan 0.000 0.451 30 I N -1.516 118.787 120.570 -0.446 0.000 2.545 30 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 30 I C -0.769 175.110 176.117 -0.398 0.000 1.040 30 I CA -0.685 60.404 61.300 -0.352 0.000 1.068 30 I CB 1.831 39.620 38.000 -0.351 0.000 1.251 30 I HN 0.004 nan 8.210 nan 0.000 0.424 31 H N 4.927 123.860 119.070 -0.227 0.000 2.457 31 H HA 0.304 4.860 4.556 -0.001 0.000 0.335 31 H C -0.595 174.219 175.328 -0.857 0.000 1.115 31 H CA -0.722 54.998 56.048 -0.547 0.000 1.219 31 H CB 2.066 31.652 29.762 -0.294 0.000 1.471 31 H HN 0.494 nan 8.280 nan 0.000 0.491 32 Q N 0.469 119.321 119.800 -1.580 0.000 2.361 32 Q HA 0.050 4.389 4.340 -0.001 0.000 0.276 32 Q C 0.930 176.588 176.000 -0.569 0.000 1.022 32 Q CA 1.192 56.368 55.803 -1.044 0.000 0.898 32 Q CB 0.864 28.805 28.738 -1.329 0.000 1.246 32 Q HN 1.100 nan 8.270 nan 0.000 0.410 33 G N 2.823 111.440 108.800 -0.306 0.000 2.212 33 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.266 33 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.266 33 G C 0.034 174.860 174.900 -0.124 0.000 0.978 33 G CA 0.573 45.571 45.100 -0.170 0.000 0.632 33 G HN 0.627 nan 8.290 nan 0.000 0.537 34 E N 0.416 120.532 120.200 -0.140 0.000 2.345 34 E HA 0.372 4.721 4.350 -0.001 0.000 0.259 34 E C 0.343 176.907 176.600 -0.060 0.000 1.117 34 E CA -0.739 55.608 56.400 -0.089 0.000 0.913 34 E CB 0.912 30.563 29.700 -0.082 0.000 1.057 34 E HN 0.236 nan 8.360 nan 0.000 0.432 35 K N 0.920 121.294 120.400 -0.044 0.000 2.447 35 K HA 0.113 4.432 4.320 -0.001 0.000 0.281 35 K C -0.901 175.674 176.600 -0.041 0.000 1.031 35 K CA -0.121 56.148 56.287 -0.029 0.000 1.019 35 K CB 0.397 32.881 32.500 -0.026 0.000 0.918 35 K HN 0.497 nan 8.250 nan 0.000 0.476 36 A N 4.695 127.502 122.820 -0.021 0.000 2.274 36 A HA 0.245 4.564 4.320 -0.001 0.000 0.309 36 A C -0.276 177.183 177.584 -0.209 0.000 1.226 36 A CA -0.422 51.575 52.037 -0.066 0.000 0.853 36 A CB 0.364 19.406 19.000 0.069 0.000 1.146 36 A HN 0.964 nan 8.150 nan 0.000 0.518 37 E N 0.971 120.863 120.200 -0.514 0.000 2.712 37 E HA 0.108 4.457 4.350 -0.001 0.000 0.221 37 E C -0.532 175.467 176.600 -1.000 0.000 0.943 37 E CA 0.087 56.092 56.400 -0.658 0.000 1.259 37 E CB 1.205 30.764 29.700 -0.236 0.000 1.167 37 E HN 0.574 nan 8.360 nan 0.000 0.569 38 T N 1.108 115.066 114.554 -0.992 0.000 2.908 38 T HA 0.555 4.904 4.350 -0.001 0.000 0.290 38 T C -1.284 173.196 174.700 -0.367 0.000 1.034 38 T CA -0.581 61.157 62.100 -0.602 0.000 1.010 38 T CB 2.034 70.667 68.868 -0.393 0.000 1.068 38 T HN -0.051 nan 8.240 nan 0.000 0.481 39 L N 2.309 123.472 121.223 -0.100 0.000 2.346 39 L HA 0.724 5.064 4.340 -0.001 0.000 0.274 39 L C -1.818 175.089 176.870 0.062 0.000 1.007 39 L CA -0.545 54.396 54.840 0.169 0.000 0.818 39 L CB 1.062 43.170 42.059 0.082 0.000 1.284 39 L HN 0.596 nan 8.230 nan 0.000 0.424 40 Y N 3.355 123.779 120.300 0.205 0.000 2.562 40 Y HA 0.562 5.111 4.550 -0.001 0.000 0.343 40 Y C -1.285 174.797 175.900 0.303 0.000 1.025 40 Y CA -0.564 57.664 58.100 0.213 0.000 1.082 40 Y CB 1.809 40.326 38.460 0.095 0.000 1.264 40 Y HN 0.522 nan 8.280 nan 0.000 0.478 41 Y N 2.419 122.885 120.300 0.277 0.000 2.332 41 Y HA 0.531 5.080 4.550 -0.001 0.000 0.325 41 Y C -1.232 174.708 175.900 0.067 0.000 1.054 41 Y CA -1.179 56.953 58.100 0.054 0.000 1.119 41 Y CB 0.877 39.364 38.460 0.044 0.000 1.168 41 Y HN 0.553 nan 8.280 nan 0.000 0.439 42 I N 7.685 128.017 120.570 -0.396 0.000 2.421 42 I HA 0.033 4.202 4.170 -0.001 0.000 0.291 42 I C 0.594 176.616 176.117 -0.158 0.000 1.089 42 I CA 0.017 61.208 61.300 -0.182 0.000 1.354 42 I CB 0.891 38.780 38.000 -0.185 0.000 1.413 42 I HN 0.622 nan 8.210 nan 0.000 0.513 43 V N 5.661 125.644 119.914 0.115 0.000 2.649 43 V HA -0.009 4.111 4.120 -0.001 0.000 0.248 43 V C 0.750 176.902 176.094 0.098 0.000 1.054 43 V CA 1.228 63.644 62.300 0.194 0.000 1.073 43 V CB -0.397 31.552 31.823 0.210 0.000 0.699 43 V HN 0.771 nan 8.190 nan 0.000 0.463 44 K N -0.981 119.459 120.400 0.067 0.000 2.572 44 K HA 0.504 4.824 4.320 -0.001 0.000 0.263 44 K C -0.561 176.061 176.600 0.037 0.000 0.932 44 K CA 0.293 56.607 56.287 0.045 0.000 0.838 44 K CB 1.739 34.272 32.500 0.055 0.000 1.366 44 K HN 0.384 nan 8.250 nan 0.000 0.425 45 G N 1.125 109.933 108.800 0.014 0.000 2.541 45 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.686 45 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.686 45 G C -1.455 173.436 174.900 -0.016 0.000 1.286 45 G CA -0.533 44.571 45.100 0.007 0.000 0.894 45 G HN 0.539 nan 8.290 nan 0.000 0.575 46 S N -0.975 114.711 115.700 -0.023 0.000 2.526 46 S HA 0.849 5.319 4.470 -0.001 0.000 0.293 46 S C 0.327 174.917 174.600 -0.018 0.000 1.092 46 S CA -0.007 58.172 58.200 -0.035 0.000 0.980 46 S CB 1.768 64.922 63.200 -0.077 0.000 1.048 46 S HN 2.008 nan 8.310 nan 0.000 0.483 47 V N -0.236 119.681 119.914 0.005 0.000 3.155 47 V HA 1.074 5.194 4.120 -0.001 0.000 0.313 47 V C -0.681 175.485 176.094 0.119 0.000 1.162 47 V CA -1.113 61.196 62.300 0.015 0.000 1.048 47 V CB 1.466 33.256 31.823 -0.055 0.000 1.092 47 V HN 1.023 nan 8.190 nan 0.000 0.447 48 A N 1.060 123.937 122.820 0.095 0.000 2.371 48 A HA 0.833 5.152 4.320 -0.001 0.000 0.311 48 A C -0.932 176.653 177.584 0.002 0.000 1.068 48 A CA -0.641 51.465 52.037 0.115 0.000 0.744 48 A CB 1.834 20.927 19.000 0.155 0.000 1.239 48 A HN 1.348 nan 8.150 nan 0.000 0.435 49 V N 3.498 123.386 119.914 -0.044 0.000 2.350 49 V HA 0.528 4.648 4.120 -0.001 0.000 0.276 49 V C -0.354 175.718 176.094 -0.037 0.000 1.028 49 V CA -0.099 62.177 62.300 -0.040 0.000 0.860 49 V CB 0.393 32.185 31.823 -0.051 0.000 0.990 49 V HN 0.815 nan 8.190 nan 0.000 0.453 50 L N 5.273 126.513 121.223 0.030 0.000 2.371 50 L HA 0.882 5.221 4.340 -0.001 0.000 0.262 50 L C -0.481 176.475 176.870 0.144 0.000 1.006 50 L CA -0.819 54.047 54.840 0.045 0.000 0.818 50 L CB 2.014 44.084 42.059 0.017 0.000 1.354 50 L HN 0.594 nan 8.230 nan 0.000 0.415 51 I N -1.558 119.075 120.570 0.105 0.000 3.067 51 I HA 0.767 4.936 4.170 -0.001 0.000 0.312 51 I C -0.840 175.351 176.117 0.124 0.000 1.073 51 I CA -0.880 60.511 61.300 0.152 0.000 1.016 51 I CB 2.231 40.272 38.000 0.069 0.000 1.227 51 I HN 0.676 nan 8.210 nan 0.000 0.456 52 K N 1.102 121.590 120.400 0.147 0.000 2.444 52 K HA 0.376 4.695 4.320 -0.001 0.000 0.252 52 K C -1.521 175.114 176.600 0.058 0.000 0.993 52 K CA -0.804 55.529 56.287 0.077 0.000 0.847 52 K CB 1.827 34.365 32.500 0.063 0.000 1.340 52 K HN 0.794 nan 8.250 nan 0.000 0.446 53 D N 0.296 120.711 120.400 0.025 0.000 2.440 53 D HA -0.009 4.631 4.640 -0.001 0.000 0.258 53 D C 0.816 177.129 176.300 0.022 0.000 1.092 53 D CA -0.380 53.632 54.000 0.020 0.000 1.016 53 D CB 0.830 41.632 40.800 0.004 0.000 1.141 53 D HN 0.599 nan 8.370 nan 0.000 0.552 54 E N 0.769 120.980 120.200 0.020 0.000 2.160 54 E HA -0.291 4.059 4.350 -0.001 0.000 0.195 54 E C 1.093 177.698 176.600 0.008 0.000 0.991 54 E CA 1.458 57.870 56.400 0.020 0.000 0.810 54 E CB -0.502 29.207 29.700 0.015 0.000 0.742 54 E HN 0.730 nan 8.360 nan 0.000 0.466 55 E N 0.147 120.347 120.200 -0.001 0.000 2.107 55 E HA 0.026 4.376 4.350 -0.001 0.000 0.191 55 E C 1.270 177.857 176.600 -0.022 0.000 0.982 55 E CA 0.841 57.234 56.400 -0.010 0.000 0.809 55 E CB -0.022 29.670 29.700 -0.012 0.000 0.756 55 E HN 0.586 nan 8.360 nan 0.000 0.459 56 G N 1.086 109.870 108.800 -0.027 0.000 2.260 56 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.179 56 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.179 56 G C -0.034 174.829 174.900 -0.061 0.000 1.002 56 G CA -0.510 44.557 45.100 -0.055 0.000 0.677 56 G HN 0.014 nan 8.290 nan 0.000 0.486 57 K N 1.497 121.873 120.400 -0.040 0.000 2.447 57 K HA 0.306 4.626 4.320 -0.001 0.000 0.281 57 K C 0.227 176.803 176.600 -0.040 0.000 1.031 57 K CA 0.469 56.733 56.287 -0.039 0.000 1.019 57 K CB 0.536 33.020 32.500 -0.026 0.000 0.918 57 K HN 0.491 nan 8.250 nan 0.000 0.476 58 E N 2.036 122.206 120.200 -0.050 0.000 2.248 58 E HA 0.321 4.670 4.350 -0.001 0.000 0.272 58 E C -0.695 175.884 176.600 -0.036 0.000 1.008 58 E CA -0.858 55.514 56.400 -0.047 0.000 0.856 58 E CB 1.246 30.904 29.700 -0.071 0.000 1.120 58 E HN 0.216 nan 8.360 nan 0.000 0.397 59 M N 2.904 122.487 119.600 -0.028 0.000 2.090 59 M HA 0.329 4.809 4.480 -0.001 0.000 0.277 59 M C -1.827 174.438 176.300 -0.057 0.000 0.935 59 M CA -0.237 55.040 55.300 -0.039 0.000 0.966 59 M CB 0.725 33.309 32.600 -0.027 0.000 1.635 59 M HN 0.436 nan 8.290 nan 0.000 0.446 60 I N 5.701 126.213 120.570 -0.097 0.000 2.533 60 I HA 0.025 4.195 4.170 -0.001 0.000 0.284 60 I C 0.571 176.589 176.117 -0.165 0.000 1.109 60 I CA 0.124 61.326 61.300 -0.164 0.000 1.412 60 I CB 0.657 38.486 38.000 -0.285 0.000 1.396 60 I HN 0.814 nan 8.210 nan 0.000 0.543 61 L N 4.345 125.481 121.223 -0.146 0.000 2.515 61 L HA 0.201 4.541 4.340 -0.001 0.000 0.223 61 L C 0.748 177.535 176.870 -0.137 0.000 1.079 61 L CA 0.418 55.191 54.840 -0.112 0.000 0.857 61 L CB 0.256 42.274 42.059 -0.068 0.000 1.050 61 L HN 0.734 nan 8.230 nan 0.000 0.476 62 S N -2.257 113.321 115.700 -0.203 0.000 2.645 62 S HA 0.459 4.929 4.470 -0.001 0.000 0.268 62 S C -2.019 172.431 174.600 -0.250 0.000 1.110 62 S CA -0.597 57.488 58.200 -0.191 0.000 0.823 62 S CB 0.771 63.928 63.200 -0.072 0.000 1.091 62 S HN -0.068 nan 8.310 nan 0.000 0.466 63 Y N 0.834 121.122 120.300 -0.020 0.000 2.549 63 Y HA 0.815 5.364 4.550 -0.001 0.000 0.339 63 Y C -0.128 175.753 175.900 -0.032 0.000 1.053 63 Y CA -0.926 57.157 58.100 -0.027 0.000 1.105 63 Y CB 1.628 40.074 38.460 -0.023 0.000 1.258 63 Y HN 0.660 nan 8.280 nan 0.000 0.478 64 L N 2.520 123.825 121.223 0.137 0.000 2.434 64 L HA 0.554 4.894 4.340 -0.001 0.000 0.260 64 L C -0.816 176.054 176.870 -0.001 0.000 0.983 64 L CA -0.781 54.083 54.840 0.039 0.000 0.820 64 L CB 2.321 44.379 42.059 -0.002 0.000 1.361 64 L HN 0.664 nan 8.230 nan 0.000 0.410 65 N N 0.223 118.901 118.700 -0.036 0.000 3.167 65 N HA 0.364 5.104 4.740 -0.001 0.000 0.323 65 N C -1.162 174.282 175.510 -0.110 0.000 1.478 65 N CA -0.911 52.104 53.050 -0.057 0.000 0.753 65 N CB 0.780 39.245 38.487 -0.037 0.000 1.721 65 N HN 0.541 nan 8.380 nan 0.000 0.618 66 Q N -0.278 119.470 119.800 -0.087 0.000 2.354 66 Q HA 0.160 4.499 4.340 -0.001 0.000 0.310 66 Q C 0.852 176.745 176.000 -0.178 0.000 1.104 66 Q CA 1.435 57.173 55.803 -0.108 0.000 0.968 66 Q CB 0.004 28.723 28.738 -0.031 0.000 1.251 66 Q HN 0.940 nan 8.270 nan 0.000 0.411 67 G N 1.569 110.177 108.800 -0.321 0.000 2.184 67 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 67 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 67 G C -0.447 174.117 174.900 -0.560 0.000 0.975 67 G CA 0.242 45.131 45.100 -0.351 0.000 0.642 67 G HN 0.633 nan 8.290 nan 0.000 0.536 68 D N -0.289 119.754 120.400 -0.594 0.000 2.163 68 D HA 0.614 5.254 4.640 -0.001 0.000 0.248 68 D C 0.225 176.249 176.300 -0.459 0.000 1.035 68 D CA -0.314 53.461 54.000 -0.375 0.000 0.872 68 D CB 0.923 41.630 40.800 -0.154 0.000 1.183 68 D HN 0.050 nan 8.370 nan 0.000 0.445 69 F N 0.948 120.830 119.950 -0.113 0.000 2.371 69 F HA 0.456 4.983 4.527 -0.000 0.000 0.329 69 F C 0.772 176.582 175.800 0.016 0.000 1.107 69 F CA -0.440 57.566 58.000 0.009 0.000 1.137 69 F CB 0.902 39.939 39.000 0.063 0.000 1.214 69 F HN 0.024 nan 8.300 nan 0.000 0.536 70 I N 0.181 120.921 120.570 0.283 0.000 2.865 70 I HA 0.534 4.703 4.170 -0.001 0.000 0.302 70 I C 0.471 176.722 176.117 0.224 0.000 1.140 70 I CA -1.201 60.183 61.300 0.140 0.000 1.021 70 I CB 1.919 39.893 38.000 -0.044 0.000 1.233 70 I HN 0.705 nan 8.210 nan 0.000 0.427 71 G N 2.893 111.772 108.800 0.132 0.000 2.221 71 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.265 71 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.265 71 G C 0.726 175.800 174.900 0.290 0.000 1.041 71 G CA 0.618 45.843 45.100 0.208 0.000 0.807 71 G HN 0.906 nan 8.290 nan 0.000 0.502 72 E N -0.151 120.163 120.200 0.189 0.000 2.385 72 E HA 0.066 4.416 4.350 -0.001 0.000 0.194 72 E C 2.425 179.124 176.600 0.165 0.000 1.013 72 E CA 0.480 56.945 56.400 0.108 0.000 0.866 72 E CB -0.363 29.378 29.700 0.069 0.000 0.832 72 E HN 0.561 nan 8.360 nan 0.000 0.500 73 L N 0.813 122.147 121.223 0.184 0.000 2.141 73 L HA 0.013 4.353 4.340 -0.001 0.000 0.209 73 L C 2.282 179.279 176.870 0.212 0.000 1.094 73 L CA 1.323 56.283 54.840 0.200 0.000 0.763 73 L CB -0.444 41.682 42.059 0.111 0.000 0.908 73 L HN 0.228 nan 8.230 nan 0.000 0.437 74 G N -0.532 108.388 108.800 0.199 0.000 3.181 74 G HA2 0.031 3.991 3.960 -0.001 0.000 0.219 74 G HA3 0.031 3.991 3.960 -0.001 0.000 0.219 74 G C 1.202 176.135 174.900 0.056 0.000 1.182 74 G CA -0.241 44.987 45.100 0.214 0.000 0.791 74 G HN 0.202 nan 8.290 nan 0.000 0.537 75 L N -1.409 119.554 121.223 -0.433 0.000 2.558 75 L HA 0.465 4.805 4.340 -0.001 0.000 0.225 75 L C 1.279 177.566 176.870 -0.973 0.000 1.128 75 L CA 0.895 54.997 54.840 -1.230 0.000 0.868 75 L CB -0.146 41.013 42.059 -1.501 0.000 1.006 75 L HN 0.150 nan 8.230 nan 0.000 0.454 76 F N -0.885 118.974 119.950 -0.152 0.000 2.712 76 F HA 0.339 4.866 4.527 -0.001 0.000 0.297 76 F C 0.943 176.719 175.800 -0.039 0.000 1.114 76 F CA -0.387 57.563 58.000 -0.083 0.000 1.305 76 F CB 0.259 39.221 39.000 -0.062 0.000 1.086 76 F HN 0.003 nan 8.300 nan 0.000 0.599 77 E N 1.182 121.452 120.200 0.116 0.000 2.224 77 E HA 0.157 4.507 4.350 -0.001 0.000 0.265 77 E C -0.490 176.147 176.600 0.062 0.000 0.878 77 E CA -0.602 55.849 56.400 0.084 0.000 0.759 77 E CB 1.157 30.908 29.700 0.086 0.000 1.164 77 E HN -0.064 nan 8.360 nan 0.000 0.414 78 E N 1.619 121.849 120.200 0.050 0.000 2.508 78 E HA -0.007 4.343 4.350 -0.001 0.000 0.266 78 E C 0.321 176.953 176.600 0.053 0.000 1.010 78 E CA 1.223 57.653 56.400 0.050 0.000 0.955 78 E CB 0.409 30.132 29.700 0.038 0.000 0.946 78 E HN 0.867 nan 8.360 nan 0.000 0.454 79 G N 2.693 111.527 108.800 0.056 0.000 2.352 79 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.283 79 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.283 79 G C 0.024 174.952 174.900 0.047 0.000 0.946 79 G CA 0.968 46.096 45.100 0.045 0.000 1.317 79 G HN 0.428 nan 8.290 nan 0.000 0.478 80 Q N -0.293 119.547 119.800 0.067 0.000 2.301 80 Q HA 0.641 4.981 4.340 -0.001 0.000 0.267 80 Q C 0.225 176.254 176.000 0.048 0.000 1.035 80 Q CA -0.724 55.118 55.803 0.065 0.000 0.856 80 Q CB 1.219 30.015 28.738 0.098 0.000 1.337 80 Q HN 0.596 nan 8.270 nan 0.000 0.450 81 E N 1.704 121.918 120.200 0.023 0.000 2.221 81 E HA 0.441 4.791 4.350 -0.001 0.000 0.268 81 E C -0.716 175.871 176.600 -0.022 0.000 0.933 81 E CA -1.157 55.237 56.400 -0.010 0.000 0.809 81 E CB 1.144 30.824 29.700 -0.032 0.000 1.190 81 E HN 0.348 nan 8.360 nan 0.000 0.406 82 R N 1.092 121.556 120.500 -0.060 0.000 2.585 82 R HA -0.011 4.329 4.340 -0.001 0.000 0.275 82 R C 1.002 177.229 176.300 -0.121 0.000 1.018 82 R CA 0.180 56.227 56.100 -0.089 0.000 1.072 82 R CB 0.145 30.354 30.300 -0.152 0.000 0.953 82 R HN 0.722 nan 8.270 nan 0.000 0.419 83 S N 0.244 115.890 115.700 -0.090 0.000 2.548 83 S HA 0.306 4.775 4.470 -0.001 0.000 0.215 83 S C 0.590 175.123 174.600 -0.113 0.000 0.976 83 S CA 0.212 58.362 58.200 -0.082 0.000 0.908 83 S CB 0.425 63.604 63.200 -0.035 0.000 0.781 83 S HN 0.744 nan 8.310 nan 0.000 0.519 84 A N -0.227 122.489 122.820 -0.175 0.000 2.566 84 A HA 0.594 4.914 4.320 -0.001 0.000 0.290 84 A C -1.947 175.484 177.584 -0.254 0.000 1.071 84 A CA -1.161 50.779 52.037 -0.161 0.000 0.658 84 A CB -0.065 18.909 19.000 -0.044 0.000 1.285 84 A HN 0.373 nan 8.150 nan 0.000 0.427 85 W N 0.023 121.278 121.300 -0.075 0.000 2.313 85 W HA 0.565 5.224 4.660 -0.001 0.000 0.328 85 W C -0.206 176.226 176.519 -0.146 0.000 1.197 85 W CA -0.167 57.108 57.345 -0.116 0.000 1.235 85 W CB 1.452 30.853 29.460 -0.098 0.000 1.158 85 W HN 0.389 nan 8.180 nan 0.000 0.578 86 V N 3.618 123.531 119.914 -0.003 0.000 2.483 86 V HA 0.489 4.609 4.120 -0.001 0.000 0.297 86 V C -0.265 175.761 176.094 -0.113 0.000 1.027 86 V CA -1.251 60.993 62.300 -0.094 0.000 0.855 86 V CB 1.356 33.049 31.823 -0.216 0.000 0.995 86 V HN 0.571 nan 8.190 nan 0.000 0.424 87 R N 3.499 123.959 120.500 -0.068 0.000 2.803 87 R HA 0.846 5.185 4.340 -0.001 0.000 0.276 87 R C -0.463 175.804 176.300 -0.055 0.000 0.978 87 R CA -0.511 55.549 56.100 -0.066 0.000 0.939 87 R CB 2.032 32.315 30.300 -0.030 0.000 1.179 87 R HN 0.769 nan 8.270 nan 0.000 0.472 88 A N 3.312 126.101 122.820 -0.051 0.000 2.362 88 A HA 0.245 4.565 4.320 -0.001 0.000 0.276 88 A C 0.323 177.908 177.584 0.002 0.000 1.153 88 A CA -0.470 51.553 52.037 -0.024 0.000 0.813 88 A CB 0.824 19.826 19.000 0.004 0.000 1.081 88 A HN 0.795 nan 8.150 nan 0.000 0.507 89 K N 0.784 121.185 120.400 0.002 0.000 2.137 89 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 89 K C 1.131 177.721 176.600 -0.017 0.000 1.052 89 K CA 1.877 58.158 56.287 -0.010 0.000 0.961 89 K CB -0.069 32.401 32.500 -0.050 0.000 0.741 89 K HN 0.935 nan 8.250 nan 0.000 0.452 90 T N -2.796 111.752 114.554 -0.010 0.000 2.645 90 T HA 0.680 5.030 4.350 -0.001 0.000 0.273 90 T C -0.322 174.393 174.700 0.025 0.000 0.960 90 T CA -0.826 61.273 62.100 -0.001 0.000 1.051 90 T CB 1.279 70.139 68.868 -0.012 0.000 1.366 90 T HN 0.035 nan 8.240 nan 0.000 0.536 91 A N -0.583 122.256 122.820 0.032 0.000 2.386 91 A HA 0.605 4.924 4.320 -0.001 0.000 0.248 91 A C 0.135 177.762 177.584 0.072 0.000 1.082 91 A CA -0.550 51.521 52.037 0.057 0.000 0.789 91 A CB -0.642 18.385 19.000 0.045 0.000 1.025 91 A HN 0.970 nan 8.150 nan 0.000 0.490 92 C N 0.147 119.520 119.300 0.121 0.000 2.889 92 C HA 0.730 5.190 4.460 -0.001 0.000 0.307 92 C C -0.124 174.976 174.990 0.183 0.000 1.251 92 C CA -0.484 58.620 59.018 0.144 0.000 1.593 92 C CB 1.690 29.524 27.740 0.157 0.000 2.104 92 C HN 0.939 nan 8.230 nan 0.000 0.476 93 E N 1.369 121.669 120.200 0.167 0.000 2.325 93 E HA 0.577 4.926 4.350 -0.001 0.000 0.248 93 E C -1.673 175.054 176.600 0.211 0.000 0.912 93 E CA -0.090 56.413 56.400 0.172 0.000 0.782 93 E CB 1.024 30.791 29.700 0.113 0.000 1.264 93 E HN 0.508 nan 8.360 nan 0.000 0.417 94 V N 2.503 122.604 119.914 0.311 0.000 2.513 94 V HA 0.675 4.795 4.120 -0.001 0.000 0.299 94 V C 0.234 176.532 176.094 0.339 0.000 1.035 94 V CA -0.799 61.706 62.300 0.341 0.000 0.889 94 V CB 1.492 33.586 31.823 0.452 0.000 0.988 94 V HN 0.757 nan 8.190 nan 0.000 0.440 95 A N 4.032 127.042 122.820 0.317 0.000 2.309 95 A HA 0.738 5.058 4.320 -0.001 0.000 0.298 95 A C -0.136 177.575 177.584 0.211 0.000 1.165 95 A CA -0.417 51.760 52.037 0.233 0.000 0.821 95 A CB 0.396 19.525 19.000 0.216 0.000 1.102 95 A HN 0.890 nan 8.150 nan 0.000 0.500 96 E N 0.569 120.846 120.200 0.127 0.000 2.288 96 E HA 0.718 5.067 4.350 -0.001 0.000 0.268 96 E C -1.360 175.224 176.600 -0.028 0.000 0.885 96 E CA -0.502 55.868 56.400 -0.050 0.000 0.767 96 E CB 2.692 32.323 29.700 -0.114 0.000 1.220 96 E HN 0.633 nan 8.360 nan 0.000 0.427 97 I N 0.399 120.917 120.570 -0.085 0.000 2.908 97 I HA 0.218 4.388 4.170 -0.001 0.000 0.300 97 I C -1.273 174.846 176.117 0.003 0.000 1.385 97 I CA -0.503 60.785 61.300 -0.021 0.000 1.004 97 I CB 2.120 40.095 38.000 -0.041 0.000 1.309 97 I HN 0.585 nan 8.210 nan 0.000 0.449 98 S N 5.582 121.312 115.700 0.050 0.000 2.528 98 S HA 0.226 4.695 4.470 -0.001 0.000 0.277 98 S C 0.803 175.523 174.600 0.200 0.000 1.297 98 S CA -0.545 57.688 58.200 0.054 0.000 1.052 98 S CB 0.630 63.863 63.200 0.055 0.000 0.917 98 S HN 0.573 nan 8.310 nan 0.000 0.492 99 Y N 2.321 122.644 120.300 0.038 0.000 2.069 99 Y HA -0.201 4.348 4.550 -0.001 0.000 0.278 99 Y C 2.534 178.488 175.900 0.091 0.000 1.175 99 Y CA 1.526 59.666 58.100 0.066 0.000 1.134 99 Y CB -0.770 37.694 38.460 0.006 0.000 0.965 99 Y HN 0.716 nan 8.280 nan 0.000 0.498 100 K N 1.312 121.848 120.400 0.227 0.000 2.059 100 K HA -0.281 4.039 4.320 -0.001 0.000 0.212 100 K C 2.103 178.768 176.600 0.109 0.000 1.050 100 K CA 2.177 58.540 56.287 0.126 0.000 0.927 100 K CB -0.311 32.241 32.500 0.087 0.000 0.714 100 K HN 0.216 nan 8.250 nan 0.000 0.447 101 K N 0.265 120.738 120.400 0.122 0.000 1.965 101 K HA -0.142 4.178 4.320 -0.001 0.000 0.214 101 K C 2.157 178.828 176.600 0.118 0.000 1.046 101 K CA 1.706 58.050 56.287 0.095 0.000 0.944 101 K CB -0.983 31.564 32.500 0.079 0.000 0.726 101 K HN 0.122 nan 8.250 nan 0.000 0.441 102 F N 1.860 121.835 119.950 0.041 0.000 2.063 102 F HA -0.330 4.196 4.527 -0.001 0.000 0.297 102 F C 1.951 177.765 175.800 0.024 0.000 1.099 102 F CA 2.249 60.287 58.000 0.063 0.000 1.220 102 F CB -0.410 38.661 39.000 0.118 0.000 0.972 102 F HN 0.071 nan 8.300 nan 0.000 0.487 103 R N -0.359 120.142 120.500 0.001 0.000 2.119 103 R HA -0.280 4.059 4.340 -0.001 0.000 0.246 103 R C 2.322 178.543 176.300 -0.131 0.000 1.146 103 R CA 2.032 58.061 56.100 -0.119 0.000 0.962 103 R CB -0.705 29.575 30.300 -0.032 0.000 0.863 103 R HN 0.503 nan 8.270 nan 0.000 0.442 104 Q N 0.649 120.412 119.800 -0.061 0.000 2.079 104 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 104 Q C 2.101 178.081 176.000 -0.032 0.000 0.974 104 Q CA 1.111 56.895 55.803 -0.030 0.000 0.840 104 Q CB 0.063 28.806 28.738 0.008 0.000 0.898 104 Q HN 0.358 nan 8.270 nan 0.000 0.430 105 L N 0.890 122.060 121.223 -0.090 0.000 2.083 105 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 105 L C 2.376 179.290 176.870 0.073 0.000 1.083 105 L CA 1.021 55.857 54.840 -0.006 0.000 0.752 105 L CB -0.649 41.275 42.059 -0.224 0.000 0.899 105 L HN 0.461 nan 8.230 nan 0.000 0.433 106 I N -3.559 116.890 120.570 -0.202 0.000 3.291 106 I HA -0.134 4.036 4.170 -0.001 0.000 0.279 106 I C 2.058 178.125 176.117 -0.083 0.000 1.294 106 I CA 0.740 61.928 61.300 -0.186 0.000 1.428 106 I CB -0.179 37.586 38.000 -0.392 0.000 1.070 106 I HN 0.301 nan 8.210 nan 0.000 0.478 107 Q N 1.149 120.919 119.800 -0.050 0.000 2.107 107 Q HA -0.072 4.267 4.340 -0.001 0.000 0.195 107 Q C 2.579 178.573 176.000 -0.010 0.000 0.964 107 Q CA 1.589 57.375 55.803 -0.028 0.000 0.833 107 Q CB -0.039 28.688 28.738 -0.018 0.000 0.910 107 Q HN 0.544 nan 8.270 nan 0.000 0.465 108 V N 0.432 120.363 119.914 0.028 0.000 2.469 108 V HA -0.165 3.954 4.120 -0.001 0.000 0.251 108 V C 0.329 176.379 176.094 -0.074 0.000 1.064 108 V CA 1.967 64.267 62.300 -0.000 0.000 1.066 108 V CB -0.213 31.653 31.823 0.072 0.000 0.667 108 V HN 0.441 nan 8.190 nan 0.000 0.461 109 N N -0.804 117.882 118.700 -0.022 0.000 2.701 109 N HA 0.371 5.111 4.740 -0.001 0.000 0.258 109 N C -2.687 172.817 175.510 -0.011 0.000 1.262 109 N CA -0.996 52.018 53.050 -0.060 0.000 0.780 109 N CB 1.900 40.291 38.487 -0.160 0.000 1.380 109 N HN 0.051 nan 8.380 nan 0.000 0.548 110 P HA -0.049 nan 4.420 nan 0.000 0.230 110 P C 0.607 177.899 177.300 -0.013 0.000 1.158 110 P CA 0.550 63.630 63.100 -0.033 0.000 0.769 110 P CB 0.274 31.957 31.700 -0.028 0.000 0.807 111 D N -0.554 119.844 120.400 -0.004 0.000 2.218 111 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 111 D C 1.598 177.923 176.300 0.041 0.000 0.976 111 D CA 0.766 54.774 54.000 0.014 0.000 0.853 111 D CB -0.447 40.357 40.800 0.006 0.000 0.939 111 D HN 0.033 nan 8.370 nan 0.000 0.481 112 I N 0.046 120.650 120.570 0.056 0.000 2.439 112 I HA -0.110 4.060 4.170 -0.001 0.000 0.251 112 I C 1.967 178.111 176.117 0.045 0.000 1.139 112 I CA 0.566 61.911 61.300 0.076 0.000 1.438 112 I CB -0.262 37.806 38.000 0.114 0.000 1.085 112 I HN 0.028 nan 8.210 nan 0.000 0.427 113 L N -0.049 121.172 121.223 -0.004 0.000 2.131 113 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 113 L C 2.240 179.135 176.870 0.042 0.000 1.092 113 L CA 1.870 56.722 54.840 0.020 0.000 0.759 113 L CB -0.717 41.337 42.059 -0.009 0.000 0.903 113 L HN 0.204 nan 8.230 nan 0.000 0.435 114 M N -0.716 118.904 119.600 0.034 0.000 2.067 114 M HA -0.224 4.256 4.480 -0.001 0.000 0.260 114 M C 2.494 178.827 176.300 0.054 0.000 1.069 114 M CA 1.667 56.989 55.300 0.037 0.000 1.117 114 M CB -0.992 31.627 32.600 0.032 0.000 1.334 114 M HN 0.249 nan 8.290 nan 0.000 0.407 115 R N 0.438 120.987 120.500 0.081 0.000 2.133 115 R HA -0.184 4.155 4.340 -0.001 0.000 0.247 115 R C 2.019 178.414 176.300 0.157 0.000 1.151 115 R CA 1.409 57.593 56.100 0.140 0.000 0.971 115 R CB -0.697 29.726 30.300 0.205 0.000 0.866 115 R HN 0.298 nan 8.270 nan 0.000 0.447 116 L N -0.573 120.667 121.223 0.028 0.000 2.007 116 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 116 L C 1.984 178.857 176.870 0.004 0.000 1.073 116 L CA 1.961 56.728 54.840 -0.122 0.000 0.744 116 L CB -0.707 41.160 42.059 -0.319 0.000 0.898 116 L HN 0.112 nan 8.230 nan 0.000 0.435 117 S N 0.072 115.783 115.700 0.017 0.000 2.392 117 S HA -0.279 4.191 4.470 -0.001 0.000 0.232 117 S C 2.057 176.662 174.600 0.009 0.000 1.041 117 S CA 1.241 59.442 58.200 0.001 0.000 1.026 117 S CB -0.767 62.430 63.200 -0.005 0.000 0.845 117 S HN 0.671 nan 8.310 nan 0.000 0.465 118 A N 1.374 124.215 122.820 0.036 0.000 1.858 118 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 118 A C 2.127 179.741 177.584 0.050 0.000 1.190 118 A CA 1.612 53.675 52.037 0.043 0.000 0.617 118 A CB -0.796 18.241 19.000 0.062 0.000 0.827 118 A HN 0.532 nan 8.150 nan 0.000 0.443 119 Q N -1.028 118.822 119.800 0.084 0.000 2.112 119 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 119 Q C 2.263 178.297 176.000 0.057 0.000 0.987 119 Q CA 2.002 57.862 55.803 0.094 0.000 0.858 119 Q CB -0.338 28.503 28.738 0.172 0.000 0.905 119 Q HN 0.738 nan 8.270 nan 0.000 0.420 120 M N -0.299 119.324 119.600 0.038 0.000 2.108 120 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 120 M C 2.374 178.671 176.300 -0.005 0.000 1.066 120 M CA 1.463 56.767 55.300 0.007 0.000 1.107 120 M CB -0.395 32.186 32.600 -0.032 0.000 1.356 120 M HN 0.253 nan 8.290 nan 0.000 0.406 121 A N 0.460 123.277 122.820 -0.005 0.000 1.865 121 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 121 A C 2.127 179.713 177.584 0.004 0.000 1.191 121 A CA 2.135 54.167 52.037 -0.007 0.000 0.623 121 A CB -0.777 18.221 19.000 -0.003 0.000 0.826 121 A HN 0.437 nan 8.150 nan 0.000 0.444 122 R N -0.562 119.948 120.500 0.016 0.000 2.083 122 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 122 R C 2.425 178.734 176.300 0.015 0.000 1.137 122 R CA 1.860 57.971 56.100 0.019 0.000 0.951 122 R CB -0.285 30.033 30.300 0.030 0.000 0.851 122 R HN 0.534 nan 8.270 nan 0.000 0.434 123 R N -0.183 120.326 120.500 0.016 0.000 2.103 123 R HA -0.177 4.163 4.340 -0.001 0.000 0.242 123 R C 2.260 178.560 176.300 -0.001 0.000 1.142 123 R CA 1.674 57.780 56.100 0.010 0.000 0.960 123 R CB -0.520 29.789 30.300 0.014 0.000 0.858 123 R HN 0.200 nan 8.270 nan 0.000 0.439 124 L N 1.297 122.516 121.223 -0.006 0.000 2.083 124 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 124 L C 1.984 178.850 176.870 -0.008 0.000 1.083 124 L CA 1.706 56.538 54.840 -0.013 0.000 0.752 124 L CB -0.335 41.712 42.059 -0.021 0.000 0.899 124 L HN 0.181 nan 8.230 nan 0.000 0.433 125 Q N -1.080 118.719 119.800 -0.002 0.000 2.002 125 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 125 Q C 2.301 178.304 176.000 0.005 0.000 0.988 125 Q CA 2.375 58.180 55.803 0.004 0.000 0.843 125 Q CB -0.690 28.053 28.738 0.008 0.000 0.908 125 Q HN 0.576 nan 8.270 nan 0.000 0.420 126 V N -0.282 119.635 119.914 0.005 0.000 2.490 126 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 126 V C 1.871 177.962 176.094 -0.005 0.000 1.061 126 V CA 2.360 64.663 62.300 0.004 0.000 1.064 126 V CB -0.847 30.980 31.823 0.006 0.000 0.670 126 V HN 0.336 nan 8.190 nan 0.000 0.461 127 T N 1.022 115.569 114.554 -0.011 0.000 2.746 127 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 127 T C 2.090 176.778 174.700 -0.021 0.000 1.039 127 T CA 1.992 64.080 62.100 -0.021 0.000 1.142 127 T CB -0.466 68.389 68.868 -0.023 0.000 0.866 127 T HN 0.688 nan 8.240 nan 0.000 0.444 128 S N 1.304 116.995 115.700 -0.014 0.000 2.356 128 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 128 S C 2.021 176.620 174.600 -0.003 0.000 1.032 128 S CA 1.215 59.408 58.200 -0.011 0.000 1.005 128 S CB -0.390 62.808 63.200 -0.002 0.000 0.867 128 S HN 0.620 nan 8.310 nan 0.000 0.449 129 E N 1.375 121.579 120.200 0.008 0.000 2.118 129 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 129 E C 2.063 178.670 176.600 0.011 0.000 0.992 129 E CA 1.120 57.534 56.400 0.022 0.000 0.804 129 E CB -0.087 29.627 29.700 0.023 0.000 0.741 129 E HN 0.431 nan 8.360 nan 0.000 0.458 130 K N 0.050 120.445 120.400 -0.008 0.000 2.211 130 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 130 K C 1.939 178.513 176.600 -0.044 0.000 1.050 130 K CA 0.915 57.188 56.287 -0.022 0.000 0.945 130 K CB 0.237 32.719 32.500 -0.031 0.000 0.732 130 K HN 0.041 nan 8.250 nan 0.000 0.451 131 V N 0.246 120.128 119.914 -0.054 0.000 2.323 131 V HA -0.125 3.994 4.120 -0.001 0.000 0.244 131 V C 2.381 178.375 176.094 -0.166 0.000 1.041 131 V CA 2.042 64.285 62.300 -0.096 0.000 1.025 131 V CB -0.800 30.970 31.823 -0.089 0.000 0.656 131 V HN 0.523 nan 8.190 nan 0.000 0.451 132 G N -0.073 108.647 108.800 -0.134 0.000 2.422 132 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 132 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 132 G C 1.389 176.209 174.900 -0.133 0.000 1.146 132 G CA 1.142 46.107 45.100 -0.225 0.000 0.769 132 G HN 0.612 nan 8.290 nan 0.000 0.547 133 N N -0.010 118.681 118.700 -0.015 0.000 2.069 133 N HA -0.055 4.685 4.740 -0.001 0.000 0.191 133 N C 2.156 177.651 175.510 -0.025 0.000 1.031 133 N CA 0.847 53.910 53.050 0.022 0.000 0.852 133 N CB -0.193 38.302 38.487 0.013 0.000 1.018 133 N HN 0.244 nan 8.380 nan 0.000 0.423 134 L N 0.222 121.400 121.223 -0.075 0.000 2.201 134 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 134 L C 2.330 179.127 176.870 -0.122 0.000 1.105 134 L CA 0.546 55.338 54.840 -0.079 0.000 0.775 134 L CB -0.280 41.729 42.059 -0.082 0.000 0.913 134 L HN 0.233 nan 8.230 nan 0.000 0.440 135 A N -0.796 121.874 122.820 -0.250 0.000 1.943 135 A HA 0.008 4.327 4.320 -0.001 0.000 0.213 135 A C 1.748 179.176 177.584 -0.259 0.000 1.181 135 A CA 0.800 52.613 52.037 -0.373 0.000 0.653 135 A CB -0.228 18.345 19.000 -0.712 0.000 0.833 135 A HN 0.294 nan 8.150 nan 0.000 0.451 136 F N -0.346 119.601 119.950 -0.005 0.000 2.622 136 F HA 0.403 4.930 4.527 -0.001 0.000 0.288 136 F C 0.640 176.437 175.800 -0.003 0.000 1.120 136 F CA -0.352 57.646 58.000 -0.004 0.000 1.423 136 F CB -0.213 38.785 39.000 -0.003 0.000 1.127 136 F HN -0.060 nan 8.300 nan 0.000 0.588 137 L N 0.972 122.292 121.223 0.161 0.000 2.344 137 L HA 0.351 4.691 4.340 -0.001 0.000 0.272 137 L C -0.377 176.525 176.870 0.053 0.000 1.035 137 L CA -1.217 53.680 54.840 0.095 0.000 0.807 137 L CB 0.979 43.082 42.059 0.073 0.000 1.237 137 L HN -0.006 nan 8.230 nan 0.000 0.442 138 D N 0.672 121.097 120.400 0.041 0.000 2.348 138 D HA 0.160 4.799 4.640 -0.001 0.000 0.249 138 D C 1.049 177.358 176.300 0.016 0.000 1.110 138 D CA -0.709 53.306 54.000 0.024 0.000 0.967 138 D CB 1.330 42.143 40.800 0.022 0.000 1.139 138 D HN 0.157 nan 8.370 nan 0.000 0.466 139 V N 1.213 121.131 119.914 0.008 0.000 2.250 139 V HA -0.359 3.760 4.120 -0.001 0.000 0.253 139 V C 2.442 178.540 176.094 0.005 0.000 1.065 139 V CA 2.836 65.138 62.300 0.004 0.000 1.039 139 V CB -1.248 30.575 31.823 -0.001 0.000 0.647 139 V HN 0.724 nan 8.190 nan 0.000 0.446 140 T N 0.488 115.045 114.554 0.006 0.000 2.597 140 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 140 T C 1.903 176.609 174.700 0.010 0.000 1.053 140 T CA 2.024 64.128 62.100 0.006 0.000 1.165 140 T CB -1.000 67.872 68.868 0.007 0.000 0.863 140 T HN 0.671 nan 8.240 nan 0.000 0.427 141 G N 1.527 110.336 108.800 0.015 0.000 2.442 141 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 141 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 141 G C 1.734 176.646 174.900 0.019 0.000 1.141 141 G CA 0.516 45.628 45.100 0.019 0.000 0.763 141 G HN 0.429 nan 8.290 nan 0.000 0.554 142 R N -0.106 120.404 120.500 0.017 0.000 2.062 142 R HA 0.093 4.433 4.340 -0.001 0.000 0.229 142 R C 2.602 178.907 176.300 0.009 0.000 1.128 142 R CA 0.923 57.031 56.100 0.013 0.000 0.960 142 R CB -0.557 29.747 30.300 0.007 0.000 0.855 142 R HN 0.385 nan 8.270 nan 0.000 0.432 143 I N 1.205 121.778 120.570 0.006 0.000 2.179 143 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 143 I C 2.747 178.867 176.117 0.004 0.000 1.088 143 I CA 1.366 62.667 61.300 0.003 0.000 1.357 143 I CB -0.520 37.479 38.000 -0.002 0.000 1.051 143 I HN 0.156 nan 8.210 nan 0.000 0.409 144 A N 0.058 122.881 122.820 0.006 0.000 1.873 144 A HA -0.346 3.974 4.320 -0.001 0.000 0.218 144 A C 2.311 179.901 177.584 0.010 0.000 1.193 144 A CA 2.258 54.299 52.037 0.007 0.000 0.629 144 A CB -0.919 18.087 19.000 0.010 0.000 0.826 144 A HN 0.546 nan 8.150 nan 0.000 0.447 145 Q N -1.140 118.669 119.800 0.015 0.000 2.226 145 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 145 Q C 1.872 177.883 176.000 0.019 0.000 0.975 145 Q CA 1.849 57.662 55.803 0.018 0.000 0.866 145 Q CB -0.192 28.558 28.738 0.022 0.000 0.915 145 Q HN 0.672 nan 8.270 nan 0.000 0.440 146 T N 0.769 115.334 114.554 0.017 0.000 2.851 146 T HA -0.022 4.328 4.350 -0.001 0.000 0.262 146 T C 1.748 176.460 174.700 0.020 0.000 1.043 146 T CA 0.774 62.889 62.100 0.024 0.000 1.140 146 T CB -0.063 68.819 68.868 0.023 0.000 0.872 146 T HN 0.239 nan 8.240 nan 0.000 0.446 147 L N 0.677 121.904 121.223 0.007 0.000 2.093 147 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 147 L C 2.509 179.377 176.870 -0.003 0.000 1.085 147 L CA 0.577 55.414 54.840 -0.005 0.000 0.755 147 L CB -0.560 41.487 42.059 -0.020 0.000 0.904 147 L HN 0.219 nan 8.230 nan 0.000 0.435 148 L N 0.184 121.410 121.223 0.005 0.000 1.994 148 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 148 L C 2.431 179.308 176.870 0.013 0.000 1.071 148 L CA 1.844 56.690 54.840 0.009 0.000 0.745 148 L CB -1.281 40.786 42.059 0.014 0.000 0.892 148 L HN 0.386 nan 8.230 nan 0.000 0.431 149 N N -0.093 118.619 118.700 0.020 0.000 2.084 149 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 149 N C 1.984 177.508 175.510 0.023 0.000 1.030 149 N CA 1.051 54.117 53.050 0.026 0.000 0.849 149 N CB -0.345 38.164 38.487 0.037 0.000 1.012 149 N HN 0.293 nan 8.380 nan 0.000 0.423 150 L N 0.891 122.128 121.223 0.023 0.000 2.043 150 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 150 L C 2.372 179.239 176.870 -0.005 0.000 1.075 150 L CA 1.375 56.221 54.840 0.010 0.000 0.752 150 L CB -0.514 41.550 42.059 0.008 0.000 0.891 150 L HN 0.143 nan 8.230 nan 0.000 0.432 151 A N -0.209 122.608 122.820 -0.005 0.000 2.015 151 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 151 A C 2.167 179.752 177.584 0.001 0.000 1.163 151 A CA 1.229 53.261 52.037 -0.008 0.000 0.646 151 A CB -0.243 18.751 19.000 -0.010 0.000 0.806 151 A HN 0.353 nan 8.150 nan 0.000 0.448 152 K N -0.042 120.361 120.400 0.006 0.000 2.459 152 K HA 0.053 4.372 4.320 -0.001 0.000 0.193 152 K C 0.479 177.082 176.600 0.006 0.000 1.030 152 K CA 0.022 56.315 56.287 0.010 0.000 1.026 152 K CB 0.099 32.608 32.500 0.014 0.000 0.809 152 K HN 0.573 nan 8.250 nan 0.000 0.504 153 Q N 0.556 120.356 119.800 0.000 0.000 2.373 153 Q HA 0.022 4.361 4.340 -0.001 0.000 0.255 153 Q C -1.870 174.124 176.000 -0.010 0.000 0.980 153 Q CA -1.541 54.258 55.803 -0.007 0.000 0.882 153 Q CB 0.751 29.476 28.738 -0.022 0.000 1.249 153 Q HN -0.102 nan 8.270 nan 0.000 0.438 154 P HA -0.164 nan 4.420 nan 0.000 0.220 154 P C 0.368 177.660 177.300 -0.014 0.000 1.148 154 P CA 1.175 64.270 63.100 -0.008 0.000 0.803 154 P CB 0.164 31.860 31.700 -0.007 0.000 0.782 155 D N -0.863 119.522 120.400 -0.026 0.000 2.349 155 D HA 0.020 4.659 4.640 -0.001 0.000 0.224 155 D C 0.511 176.795 176.300 -0.027 0.000 1.029 155 D CA -0.043 53.938 54.000 -0.032 0.000 0.879 155 D CB -0.449 40.319 40.800 -0.053 0.000 0.906 155 D HN -0.013 nan 8.370 nan 0.000 0.528 156 A N 1.044 123.851 122.820 -0.020 0.000 2.440 156 A HA 0.377 4.697 4.320 -0.001 0.000 0.251 156 A C 0.636 178.219 177.584 -0.001 0.000 1.089 156 A CA -0.345 51.683 52.037 -0.015 0.000 0.779 156 A CB 0.282 19.276 19.000 -0.011 0.000 1.022 156 A HN 0.127 nan 8.150 nan 0.000 0.492 157 M N 1.800 121.402 119.600 0.004 0.000 2.211 157 M HA 0.202 4.682 4.480 -0.001 0.000 0.356 157 M C 0.716 177.043 176.300 0.044 0.000 1.216 157 M CA 0.193 55.507 55.300 0.022 0.000 1.134 157 M CB 0.656 33.272 32.600 0.026 0.000 1.564 157 M HN 0.772 nan 8.290 nan 0.000 0.463 158 T N 3.024 117.609 114.554 0.052 0.000 2.780 158 T HA 0.324 4.674 4.350 -0.001 0.000 0.294 158 T C -0.881 173.892 174.700 0.122 0.000 0.949 158 T CA -0.083 62.059 62.100 0.071 0.000 1.074 158 T CB 0.094 68.988 68.868 0.044 0.000 0.910 158 T HN 0.757 nan 8.240 nan 0.000 0.501 159 H N 4.425 123.506 119.070 0.019 0.000 2.821 159 H HA 0.518 5.073 4.556 -0.001 0.000 0.373 159 H C -1.714 173.640 175.328 0.043 0.000 1.165 159 H CA -2.040 54.025 56.048 0.027 0.000 1.154 159 H CB 2.123 31.901 29.762 0.026 0.000 1.765 159 H HN 0.365 nan 8.280 nan 0.000 0.549 160 P HA -0.170 nan 4.420 nan 0.000 0.217 160 P C -0.043 177.344 177.300 0.145 0.000 1.148 160 P CA 1.367 64.417 63.100 -0.084 0.000 0.828 160 P CB 0.425 31.982 31.700 -0.237 0.000 0.783 161 D N -1.226 119.470 120.400 0.494 0.000 2.369 161 D HA 0.265 4.904 4.640 -0.001 0.000 0.211 161 D C 1.439 177.967 176.300 0.381 0.000 1.077 161 D CA 0.644 54.890 54.000 0.411 0.000 0.842 161 D CB 1.298 42.414 40.800 0.526 0.000 0.947 161 D HN 0.269 nan 8.370 nan 0.000 0.509 162 G N 0.243 109.234 108.800 0.318 0.000 2.534 162 G HA2 0.141 4.100 3.960 -0.001 0.000 0.142 162 G HA3 0.141 4.100 3.960 -0.001 0.000 0.142 162 G C -1.383 173.589 174.900 0.119 0.000 1.178 162 G CA -0.671 44.536 45.100 0.177 0.000 1.037 162 G HN -0.086 nan 8.290 nan 0.000 0.474 163 M N 1.007 120.628 119.600 0.035 0.000 2.508 163 M HA 0.586 5.065 4.480 -0.001 0.000 0.327 163 M C -0.360 175.903 176.300 -0.061 0.000 1.160 163 M CA -0.631 54.676 55.300 0.012 0.000 0.980 163 M CB 1.385 33.989 32.600 0.007 0.000 1.693 163 M HN 0.688 nan 8.290 nan 0.000 0.452 164 Q N 3.742 123.520 119.800 -0.036 0.000 2.331 164 Q HA 0.748 5.088 4.340 -0.001 0.000 0.267 164 Q C -1.440 174.533 176.000 -0.046 0.000 1.006 164 Q CA -0.501 55.257 55.803 -0.074 0.000 0.818 164 Q CB 1.739 30.458 28.738 -0.032 0.000 1.276 164 Q HN 0.817 nan 8.270 nan 0.000 0.450 165 I N -0.386 120.148 120.570 -0.060 0.000 3.067 165 I HA 0.661 4.831 4.170 -0.001 0.000 0.312 165 I C -1.172 174.921 176.117 -0.040 0.000 1.073 165 I CA -1.189 60.084 61.300 -0.045 0.000 1.016 165 I CB 2.275 40.248 38.000 -0.044 0.000 1.227 165 I HN 0.399 nan 8.210 nan 0.000 0.456 166 K N 3.868 124.247 120.400 -0.035 0.000 2.471 166 K HA 0.759 5.079 4.320 -0.001 0.000 0.252 166 K C -1.394 175.189 176.600 -0.027 0.000 0.938 166 K CA -0.582 55.688 56.287 -0.028 0.000 0.796 166 K CB 2.897 35.383 32.500 -0.023 0.000 1.161 166 K HN 0.771 nan 8.250 nan 0.000 0.425 167 I N 0.673 121.232 120.570 -0.019 0.000 2.721 167 I HA 0.069 4.238 4.170 -0.001 0.000 0.292 167 I C -0.922 175.191 176.117 -0.006 0.000 1.674 167 I CA -0.359 60.935 61.300 -0.010 0.000 0.993 167 I CB 2.276 40.275 38.000 -0.002 0.000 1.448 167 I HN 0.731 nan 8.210 nan 0.000 0.500 168 T N 2.281 116.835 114.554 0.000 0.000 2.899 168 T HA 0.445 4.794 4.350 -0.001 0.000 0.284 168 T C 0.980 175.679 174.700 -0.002 0.000 1.004 168 T CA -0.322 61.776 62.100 -0.003 0.000 1.043 168 T CB 1.671 70.537 68.868 -0.003 0.000 1.013 168 T HN 0.753 nan 8.240 nan 0.000 0.518 169 R N 0.233 120.728 120.500 -0.008 0.000 2.105 169 R HA -0.115 4.225 4.340 -0.001 0.000 0.239 169 R C 2.699 178.994 176.300 -0.007 0.000 1.135 169 R CA 1.754 57.848 56.100 -0.010 0.000 0.967 169 R CB -0.332 29.959 30.300 -0.015 0.000 0.861 169 R HN 0.824 nan 8.270 nan 0.000 0.442 170 Q N 0.414 120.210 119.800 -0.007 0.000 2.061 170 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 170 Q C 1.904 177.902 176.000 -0.004 0.000 0.984 170 Q CA 1.924 57.722 55.803 -0.008 0.000 0.846 170 Q CB 0.033 28.765 28.738 -0.010 0.000 0.902 170 Q HN 0.371 nan 8.270 nan 0.000 0.421 171 E N -0.168 120.036 120.200 0.007 0.000 2.208 171 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 171 E C 1.871 178.486 176.600 0.025 0.000 0.988 171 E CA 0.599 57.013 56.400 0.022 0.000 0.828 171 E CB -0.005 29.725 29.700 0.051 0.000 0.763 171 E HN 0.442 nan 8.360 nan 0.000 0.478 172 I N 0.402 120.984 120.570 0.019 0.000 2.493 172 I HA -0.133 4.036 4.170 -0.001 0.000 0.254 172 I C 2.366 178.483 176.117 0.000 0.000 1.160 172 I CA 0.948 62.258 61.300 0.016 0.000 1.445 172 I CB -0.320 37.684 38.000 0.007 0.000 1.086 172 I HN 0.222 nan 8.210 nan 0.000 0.433 173 G N 0.263 109.060 108.800 -0.005 0.000 2.422 173 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 173 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 173 G C 1.478 176.366 174.900 -0.019 0.000 1.140 173 G CA 0.194 45.287 45.100 -0.012 0.000 0.775 173 G HN 0.441 nan 8.290 nan 0.000 0.545 174 Q N -0.541 119.247 119.800 -0.021 0.000 2.444 174 Q HA 0.287 4.627 4.340 -0.001 0.000 0.206 174 Q C 1.972 177.940 176.000 -0.052 0.000 0.948 174 Q CA 0.096 55.879 55.803 -0.035 0.000 0.946 174 Q CB 0.242 28.960 28.738 -0.034 0.000 1.027 174 Q HN 0.514 nan 8.270 nan 0.000 0.513 175 I N -0.348 120.197 120.570 -0.042 0.000 2.899 175 I HA -0.097 4.072 4.170 -0.001 0.000 0.257 175 I C 1.922 178.013 176.117 -0.044 0.000 1.115 175 I CA 0.472 61.736 61.300 -0.060 0.000 1.451 175 I CB 0.274 38.255 38.000 -0.032 0.000 1.251 175 I HN 0.046 nan 8.210 nan 0.000 0.456 176 V N -0.914 118.984 119.914 -0.026 0.000 3.461 176 V HA 0.359 4.478 4.120 -0.001 0.000 0.267 176 V C 1.179 177.259 176.094 -0.024 0.000 1.186 176 V CA 0.428 62.715 62.300 -0.020 0.000 1.154 176 V CB -0.924 30.893 31.823 -0.011 0.000 0.802 176 V HN 0.580 nan 8.190 nan 0.000 0.474 177 G N 0.610 109.394 108.800 -0.027 0.000 2.368 177 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.290 177 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.290 177 G C -0.026 174.862 174.900 -0.021 0.000 1.098 177 G CA 0.500 45.584 45.100 -0.027 0.000 1.073 177 G HN 1.753 nan 8.290 nan 0.000 0.511 178 C N -1.459 117.830 119.300 -0.018 0.000 3.336 178 C HA 0.973 5.433 4.460 -0.001 0.000 0.352 178 C C 0.785 175.766 174.990 -0.015 0.000 1.567 178 C CA -0.081 58.928 59.018 -0.015 0.000 1.328 178 C CB 1.480 29.213 27.740 -0.012 0.000 1.922 178 C HN 1.755 nan 8.230 nan 0.000 0.439 179 S N 0.293 115.985 115.700 -0.013 0.000 2.586 179 S HA 0.366 4.836 4.470 -0.001 0.000 0.274 179 S C 1.079 175.672 174.600 -0.013 0.000 1.281 179 S CA -0.177 58.015 58.200 -0.014 0.000 1.035 179 S CB 0.828 64.020 63.200 -0.013 0.000 0.962 179 S HN 1.127 nan 8.310 nan 0.000 0.512 180 R N 1.377 121.869 120.500 -0.014 0.000 2.170 180 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 180 R C 1.165 177.457 176.300 -0.013 0.000 1.145 180 R CA 1.797 57.889 56.100 -0.013 0.000 0.984 180 R CB -0.612 29.679 30.300 -0.014 0.000 0.869 180 R HN 0.678 nan 8.270 nan 0.000 0.455 181 E N 0.653 120.846 120.200 -0.013 0.000 2.072 181 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 181 E C 1.888 178.481 176.600 -0.012 0.000 0.985 181 E CA 1.991 58.384 56.400 -0.012 0.000 0.801 181 E CB -0.077 29.616 29.700 -0.011 0.000 0.750 181 E HN 0.349 nan 8.360 nan 0.000 0.452 182 T N 0.072 114.619 114.554 -0.011 0.000 2.867 182 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 182 T C 1.909 176.602 174.700 -0.011 0.000 1.057 182 T CA 0.869 62.963 62.100 -0.010 0.000 1.136 182 T CB -0.124 68.738 68.868 -0.009 0.000 0.874 182 T HN -0.039 nan 8.240 nan 0.000 0.466 183 V N 1.524 121.431 119.914 -0.012 0.000 2.244 183 V HA -0.074 4.046 4.120 -0.001 0.000 0.244 183 V C 2.932 179.016 176.094 -0.017 0.000 1.042 183 V CA 2.021 64.313 62.300 -0.013 0.000 1.006 183 V CB -1.441 30.375 31.823 -0.013 0.000 0.641 183 V HN 0.548 nan 8.190 nan 0.000 0.446 184 G N -0.145 108.644 108.800 -0.018 0.000 2.503 184 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.221 184 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.221 184 G C 1.754 176.641 174.900 -0.022 0.000 1.131 184 G CA 1.215 46.302 45.100 -0.022 0.000 0.756 184 G HN 0.475 nan 8.290 nan 0.000 0.572 185 R N -0.663 119.826 120.500 -0.017 0.000 2.073 185 R HA 0.121 4.460 4.340 -0.001 0.000 0.229 185 R C 2.500 178.792 176.300 -0.014 0.000 1.120 185 R CA 0.760 56.851 56.100 -0.015 0.000 0.967 185 R CB -0.337 29.956 30.300 -0.011 0.000 0.862 185 R HN 0.321 nan 8.270 nan 0.000 0.436 186 I N 0.460 121.023 120.570 -0.013 0.000 2.286 186 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 186 I C 1.868 177.975 176.117 -0.015 0.000 1.115 186 I CA 0.997 62.290 61.300 -0.011 0.000 1.392 186 I CB -0.216 37.779 38.000 -0.008 0.000 1.065 186 I HN 0.063 nan 8.210 nan 0.000 0.418 187 L N 0.466 121.676 121.223 -0.022 0.000 1.970 187 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 187 L C 2.432 179.281 176.870 -0.034 0.000 1.071 187 L CA 1.892 56.713 54.840 -0.032 0.000 0.751 187 L CB -0.961 41.075 42.059 -0.039 0.000 0.889 187 L HN 0.192 nan 8.230 nan 0.000 0.432 188 K N -1.234 119.146 120.400 -0.033 0.000 2.127 188 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 188 K C 2.009 178.598 176.600 -0.018 0.000 1.047 188 K CA 1.806 58.074 56.287 -0.032 0.000 0.927 188 K CB -0.306 32.177 32.500 -0.029 0.000 0.716 188 K HN 0.357 nan 8.250 nan 0.000 0.450 189 M N 0.499 120.091 119.600 -0.012 0.000 2.175 189 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 189 M C 2.127 178.429 176.300 0.002 0.000 1.063 189 M CA 1.423 56.721 55.300 -0.004 0.000 1.119 189 M CB -0.328 32.270 32.600 -0.002 0.000 1.377 189 M HN 0.113 nan 8.290 nan 0.000 0.415 190 L N -0.266 120.955 121.223 -0.002 0.000 2.201 190 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 190 L C 2.405 179.285 176.870 0.017 0.000 1.105 190 L CA 1.095 55.938 54.840 0.005 0.000 0.775 190 L CB -0.536 41.520 42.059 -0.006 0.000 0.913 190 L HN 0.400 nan 8.230 nan 0.000 0.440 191 E N 0.176 120.378 120.200 0.003 0.000 2.060 191 E HA -0.204 4.145 4.350 -0.001 0.000 0.189 191 E C 1.641 178.264 176.600 0.037 0.000 0.974 191 E CA 0.725 57.137 56.400 0.021 0.000 0.808 191 E CB 0.196 29.885 29.700 -0.018 0.000 0.768 191 E HN 0.285 nan 8.360 nan 0.000 0.453 192 D N 0.736 121.145 120.400 0.016 0.000 2.203 192 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 192 D C 1.082 177.398 176.300 0.026 0.000 0.997 192 D CA 1.178 55.188 54.000 0.017 0.000 0.863 192 D CB -0.001 40.804 40.800 0.008 0.000 0.928 192 D HN 0.365 nan 8.370 nan 0.000 0.458 193 Q N -0.043 119.776 119.800 0.032 0.000 2.222 193 Q HA 0.111 4.450 4.340 -0.001 0.000 0.206 193 Q C -0.230 175.804 176.000 0.057 0.000 0.877 193 Q CA -0.265 55.559 55.803 0.036 0.000 0.958 193 Q CB 0.379 29.135 28.738 0.029 0.000 1.075 193 Q HN 0.113 nan 8.270 nan 0.000 0.483 194 N N 0.271 119.022 118.700 0.085 0.000 2.725 194 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 194 N C 0.261 175.911 175.510 0.233 0.000 1.103 194 N CA 0.762 53.896 53.050 0.140 0.000 0.707 194 N CB -1.256 37.259 38.487 0.046 0.000 1.043 194 N HN 0.402 nan 8.380 nan 0.000 0.553 195 L N -0.740 120.600 121.223 0.196 0.000 2.298 195 L HA 0.278 4.617 4.340 -0.001 0.000 0.209 195 L C 1.423 178.389 176.870 0.160 0.000 1.084 195 L CA 0.756 55.708 54.840 0.188 0.000 0.816 195 L CB 0.030 42.138 42.059 0.081 0.000 0.967 195 L HN 0.296 nan 8.230 nan 0.000 0.460 196 I N -5.573 115.011 120.570 0.023 0.000 3.467 196 I HA 0.572 4.741 4.170 -0.001 0.000 0.314 196 I C -0.568 175.366 176.117 -0.305 0.000 1.177 196 I CA -0.752 60.370 61.300 -0.296 0.000 0.943 196 I CB 2.270 40.156 38.000 -0.191 0.000 1.338 196 I HN -0.305 nan 8.210 nan 0.000 0.482 197 S N 1.496 116.951 115.700 -0.408 0.000 2.511 197 S HA 0.784 5.254 4.470 -0.001 0.000 0.233 197 S C -0.895 173.624 174.600 -0.136 0.000 1.104 197 S CA -0.207 57.877 58.200 -0.194 0.000 1.129 197 S CB 0.643 63.764 63.200 -0.132 0.000 1.159 197 S HN 1.080 nan 8.310 nan 0.000 0.451 198 A N 3.791 126.514 122.820 -0.162 0.000 2.305 198 A HA 0.801 5.121 4.320 -0.001 0.000 0.322 198 A C -0.998 176.421 177.584 -0.274 0.000 1.187 198 A CA -0.471 51.486 52.037 -0.135 0.000 0.825 198 A CB 0.468 19.398 19.000 -0.115 0.000 1.164 198 A HN 0.923 nan 8.150 nan 0.000 0.498 199 H N 0.728 119.772 119.070 -0.043 0.000 3.078 199 H HA 0.524 5.079 4.556 -0.001 0.000 0.319 199 H C 0.810 176.124 175.328 -0.023 0.000 0.995 199 H CA 0.589 56.623 56.048 -0.023 0.000 1.417 199 H CB 1.270 31.024 29.762 -0.013 0.000 1.598 199 H HN 1.501 nan 8.280 nan 0.000 0.515 200 G N 2.155 110.985 108.800 0.051 0.000 2.552 200 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.265 200 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.265 200 G C 0.855 175.762 174.900 0.012 0.000 1.234 200 G CA 0.356 45.474 45.100 0.030 0.000 0.944 200 G HN 0.511 nan 8.290 nan 0.000 0.568 201 K N 0.991 121.397 120.400 0.009 0.000 2.442 201 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 201 K C 1.469 178.065 176.600 -0.006 0.000 1.042 201 K CA 1.246 57.531 56.287 -0.002 0.000 0.958 201 K CB -0.338 32.160 32.500 -0.003 0.000 0.766 201 K HN 0.526 nan 8.250 nan 0.000 0.474 202 T N 1.161 115.720 114.554 0.007 0.000 2.832 202 T HA 0.435 4.785 4.350 -0.001 0.000 0.296 202 T C 0.101 174.791 174.700 -0.016 0.000 0.968 202 T CA -0.225 61.874 62.100 -0.001 0.000 1.107 202 T CB 0.752 69.629 68.868 0.015 0.000 0.916 202 T HN -0.041 nan 8.240 nan 0.000 0.517 203 I N 2.879 123.414 120.570 -0.059 0.000 2.499 203 I HA 0.340 4.509 4.170 -0.001 0.000 0.288 203 I C -0.660 175.351 176.117 -0.177 0.000 1.048 203 I CA -1.074 60.163 61.300 -0.106 0.000 1.062 203 I CB 2.203 40.146 38.000 -0.095 0.000 1.238 203 I HN 0.284 nan 8.210 nan 0.000 0.426 204 V N 6.998 126.739 119.914 -0.288 0.000 2.370 204 V HA 0.285 4.404 4.120 -0.001 0.000 0.279 204 V C 0.049 175.842 176.094 -0.502 0.000 1.029 204 V CA -0.663 61.370 62.300 -0.445 0.000 0.870 204 V CB 1.688 33.104 31.823 -0.678 0.000 0.984 204 V HN 0.384 nan 8.190 nan 0.000 0.451 205 V N 6.432 126.158 119.914 -0.313 0.000 2.348 205 V HA 0.300 4.419 4.120 -0.001 0.000 0.270 205 V C -0.235 175.774 176.094 -0.140 0.000 1.037 205 V CA -0.688 61.484 62.300 -0.214 0.000 0.872 205 V CB 0.239 32.007 31.823 -0.092 0.000 1.002 205 V HN 0.657 nan 8.190 nan 0.000 0.464 206 Y N 3.112 123.396 120.300 -0.026 0.000 2.480 206 Y HA 0.477 5.027 4.550 -0.001 0.000 0.338 206 Y C 1.122 177.026 175.900 0.007 0.000 1.220 206 Y CA 0.505 58.602 58.100 -0.005 0.000 1.430 206 Y CB 0.549 39.011 38.460 0.004 0.000 1.311 206 Y HN 0.683 nan 8.280 nan 0.000 0.575 207 G N 0.000 108.930 108.800 0.217 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.170 45.100 0.117 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925