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 1guq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRESGV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.778 174.700 0.131 0.000 1.109 2 T CA 0.000 62.146 62.100 0.077 0.000 1.349 2 T CB 0.000 68.913 68.868 0.075 0.000 0.612 3 Q N 1.552 121.442 119.800 0.151 0.000 2.293 3 Q HA 0.507 4.848 4.340 0.000 0.000 0.263 3 Q C -0.661 175.515 176.000 0.293 0.000 1.002 3 Q CA -0.333 55.574 55.803 0.173 0.000 0.910 3 Q CB 0.091 28.889 28.738 0.099 0.000 1.185 3 Q HN 0.521 nan 8.270 nan 0.000 0.401 4 F N 3.931 123.995 119.950 0.190 0.000 2.607 4 F HA 0.159 4.686 4.527 0.000 0.000 0.374 4 F C -0.158 175.713 175.800 0.119 0.000 1.104 4 F CA 0.444 58.632 58.000 0.313 0.000 1.296 4 F CB 0.426 39.531 39.000 0.174 0.000 1.085 4 F HN 0.547 nan 8.300 nan 0.000 0.584 5 N N 7.736 125.748 118.700 -1.146 0.000 2.621 5 N HA 0.348 5.089 4.740 0.000 0.000 0.271 5 N C -2.292 172.473 175.510 -1.242 0.000 1.181 5 N CA -2.178 50.202 53.050 -1.117 0.000 0.805 5 N CB 1.449 39.503 38.487 -0.722 0.000 1.351 5 N HN 0.126 nan 8.380 nan 0.000 0.539 6 P HA -0.188 nan 4.420 nan 0.000 0.218 6 P C 1.252 178.386 177.300 -0.277 0.000 1.147 6 P CA 0.933 63.633 63.100 -0.667 0.000 0.827 6 P CB 0.441 31.929 31.700 -0.354 0.000 0.778 7 V N 0.201 119.928 119.914 -0.311 0.000 2.515 7 V HA -0.151 3.970 4.120 0.000 0.000 0.250 7 V C 1.640 177.631 176.094 -0.172 0.000 1.058 7 V CA 2.075 64.263 62.300 -0.187 0.000 1.064 7 V CB -0.805 30.922 31.823 -0.160 0.000 0.675 7 V HN 0.201 nan 8.190 nan 0.000 0.461 8 D N -2.975 117.265 120.400 -0.267 0.000 2.480 8 D HA 0.134 4.775 4.640 0.000 0.000 0.243 8 D C 0.452 176.776 176.300 0.039 0.000 1.120 8 D CA -0.061 53.900 54.000 -0.065 0.000 0.835 8 D CB 0.425 41.227 40.800 0.003 0.000 1.204 8 D HN 0.502 nan 8.370 nan 0.000 0.513 9 H N 1.622 120.662 119.070 -0.049 0.000 2.489 9 H HA 0.297 4.854 4.556 0.000 0.000 0.322 9 H C -2.278 173.214 175.328 0.274 0.000 1.091 9 H CA -2.002 54.099 56.048 0.089 0.000 1.291 9 H CB 1.516 31.327 29.762 0.082 0.000 1.436 9 H HN -0.193 nan 8.280 nan 0.000 0.480 10 P HA -0.032 nan 4.420 nan 0.000 0.268 10 P C -0.623 176.931 177.300 0.424 0.000 1.208 10 P CA 0.600 63.864 63.100 0.273 0.000 0.777 10 P CB 0.601 32.383 31.700 0.136 0.000 0.875 11 H N -0.440 118.751 119.070 0.203 0.000 2.950 11 H HA 0.488 5.044 4.556 0.001 0.000 0.307 11 H C -1.133 174.291 175.328 0.161 0.000 1.403 11 H CA -1.031 55.138 56.048 0.201 0.000 1.145 11 H CB 0.818 30.794 29.762 0.356 0.000 1.844 11 H HN 0.277 nan 8.280 nan 0.000 0.515 12 R N 0.858 121.474 120.500 0.193 0.000 2.664 12 R HA 0.649 4.989 4.340 0.000 0.000 0.286 12 R C -0.279 176.355 176.300 0.557 0.000 0.967 12 R CA -0.884 55.367 56.100 0.252 0.000 0.933 12 R CB 2.260 32.667 30.300 0.179 0.000 1.146 12 R HN 0.527 nan 8.270 nan 0.000 0.468 13 R N 1.298 122.129 120.500 0.551 0.000 2.686 13 R HA 0.265 4.605 4.340 0.000 0.000 0.286 13 R C -1.336 175.166 176.300 0.337 0.000 0.969 13 R CA -0.944 55.464 56.100 0.514 0.000 0.898 13 R CB 1.731 32.108 30.300 0.130 0.000 1.183 13 R HN 0.472 nan 8.270 nan 0.000 0.456 14 Y N 1.803 122.008 120.300 -0.159 0.000 2.310 14 Y HA 0.186 4.736 4.550 0.000 0.000 0.326 14 Y C -0.185 175.510 175.900 -0.342 0.000 1.151 14 Y CA -0.664 56.972 58.100 -0.774 0.000 1.195 14 Y CB 1.023 38.807 38.460 -1.125 0.000 1.210 14 Y HN 0.462 nan 8.280 nan 0.000 0.483 15 N N 7.833 125.889 118.700 -1.073 0.000 2.589 15 N HA 0.241 4.981 4.740 0.000 0.000 0.232 15 N C -2.231 172.350 175.510 -1.548 0.000 1.015 15 N CA -2.451 49.855 53.050 -1.239 0.000 0.931 15 N CB 1.319 39.324 38.487 -0.804 0.000 1.150 15 N HN 0.401 nan 8.380 nan 0.000 0.512 16 P HA -0.084 nan 4.420 nan 0.000 0.225 16 P C 1.360 178.242 177.300 -0.697 0.000 1.148 16 P CA 0.706 63.294 63.100 -0.853 0.000 0.779 16 P CB 0.621 31.994 31.700 -0.546 0.000 0.780 17 L N -0.268 120.465 121.223 -0.817 0.000 2.179 17 L HA -0.035 4.305 4.340 0.000 0.000 0.208 17 L C 2.448 179.096 176.870 -0.370 0.000 1.096 17 L CA 2.062 56.605 54.840 -0.495 0.000 0.779 17 L CB -0.894 40.959 42.059 -0.343 0.000 0.922 17 L HN 0.145 nan 8.230 nan 0.000 0.443 18 T N -5.393 108.887 114.554 -0.457 0.000 2.990 18 T HA 0.225 4.575 4.350 0.000 0.000 0.250 18 T C 1.411 175.915 174.700 -0.327 0.000 1.041 18 T CA 0.489 62.392 62.100 -0.329 0.000 1.010 18 T CB 0.801 69.497 68.868 -0.287 0.000 1.003 18 T HN 0.326 nan 8.240 nan 0.000 0.499 19 G N 1.526 110.007 108.800 -0.531 0.000 2.147 19 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 19 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 19 G C -0.245 174.507 174.900 -0.247 0.000 1.005 19 G CA 0.166 45.070 45.100 -0.327 0.000 0.713 19 G HN 0.700 nan 8.290 nan 0.000 0.515 20 Q N -1.626 117.874 119.800 -0.501 0.000 2.399 20 Q HA 0.632 4.972 4.340 0.000 0.000 0.276 20 Q C -0.473 175.287 176.000 -0.400 0.000 1.098 20 Q CA -0.843 54.811 55.803 -0.249 0.000 0.827 20 Q CB 1.548 30.203 28.738 -0.137 0.000 1.386 20 Q HN 0.301 nan 8.270 nan 0.000 0.443 21 W N 0.697 122.019 121.300 0.037 0.000 2.415 21 W HA 0.538 5.198 4.660 0.000 0.000 0.355 21 W C -0.461 176.076 176.519 0.030 0.000 1.161 21 W CA -0.351 57.044 57.345 0.084 0.000 1.315 21 W CB 0.625 30.160 29.460 0.124 0.000 1.261 21 W HN 0.343 nan 8.180 nan 0.000 0.636 22 I N 2.205 122.954 120.570 0.298 0.000 2.498 22 I HA 0.275 4.445 4.170 0.000 0.000 0.290 22 I C -0.884 175.316 176.117 0.139 0.000 1.032 22 I CA -1.032 60.359 61.300 0.151 0.000 1.073 22 I CB 1.351 39.393 38.000 0.071 0.000 1.251 22 I HN 0.116 nan 8.210 nan 0.000 0.426 23 L N 7.654 128.930 121.223 0.088 0.000 2.275 23 L HA 0.678 5.019 4.340 0.000 0.000 0.288 23 L C -0.833 175.997 176.870 -0.067 0.000 1.046 23 L CA -0.139 54.722 54.840 0.035 0.000 0.805 23 L CB 1.130 43.244 42.059 0.091 0.000 1.193 23 L HN 0.379 nan 8.230 nan 0.000 0.426 24 V N 4.045 123.846 119.914 -0.189 0.000 2.384 24 V HA 0.524 4.644 4.120 0.000 0.000 0.287 24 V C -0.153 175.843 176.094 -0.165 0.000 1.020 24 V CA -0.440 61.712 62.300 -0.246 0.000 0.850 24 V CB 1.328 32.812 31.823 -0.566 0.000 0.987 24 V HN 0.865 nan 8.190 nan 0.000 0.436 25 S N 6.230 121.873 115.700 -0.095 0.000 2.406 25 S HA 0.324 4.794 4.470 0.000 0.000 0.224 25 S C -1.985 172.581 174.600 -0.057 0.000 1.426 25 S CA -1.146 57.031 58.200 -0.038 0.000 1.179 25 S CB 1.324 64.508 63.200 -0.026 0.000 1.042 25 S HN 0.569 nan 8.310 nan 0.000 0.479 26 P HA -0.180 nan 4.420 nan 0.000 0.219 26 P C 0.329 177.356 177.300 -0.456 0.000 1.149 26 P CA 1.637 64.574 63.100 -0.272 0.000 0.835 26 P CB -0.030 31.477 31.700 -0.322 0.000 0.778 27 H N -3.140 115.937 119.070 0.012 0.000 2.785 27 H HA 0.261 4.817 4.556 0.000 0.000 0.268 27 H C 1.747 177.084 175.328 0.016 0.000 1.153 27 H CA -0.439 55.618 56.048 0.014 0.000 1.111 27 H CB 0.215 29.988 29.762 0.019 0.000 1.633 27 H HN -0.180 nan 8.280 nan 0.000 0.576 28 R N 0.919 121.467 120.500 0.081 0.000 2.154 28 R HA -0.118 4.222 4.340 0.000 0.000 0.248 28 R C 1.899 178.243 176.300 0.072 0.000 1.155 28 R CA 1.190 57.326 56.100 0.061 0.000 0.979 28 R CB -0.415 29.896 30.300 0.019 0.000 0.869 28 R HN 0.378 nan 8.270 nan 0.000 0.452 29 A N 0.492 123.348 122.820 0.060 0.000 2.216 29 A HA -0.119 4.201 4.320 0.000 0.000 0.214 29 A C 1.994 179.633 177.584 0.091 0.000 1.160 29 A CA 1.009 53.084 52.037 0.063 0.000 0.725 29 A CB -0.222 18.797 19.000 0.030 0.000 0.784 29 A HN 0.204 nan 8.150 nan 0.000 0.472 30 K N 0.401 120.865 120.400 0.106 0.000 2.148 30 K HA -0.100 4.220 4.320 0.000 0.000 0.204 30 K C 1.227 177.883 176.600 0.093 0.000 1.050 30 K CA 0.641 56.987 56.287 0.099 0.000 0.942 30 K CB -0.116 32.440 32.500 0.093 0.000 0.724 30 K HN 0.741 nan 8.250 nan 0.000 0.446 31 R N 2.121 122.680 120.500 0.099 0.000 2.756 31 R HA 0.030 4.370 4.340 0.000 0.000 0.264 31 R C -2.473 173.907 176.300 0.133 0.000 1.026 31 R CA -1.188 54.973 56.100 0.101 0.000 1.121 31 R CB -0.718 29.645 30.300 0.106 0.000 0.999 31 R HN -0.140 nan 8.270 nan 0.000 0.449 32 P HA -0.041 nan 4.420 nan 0.000 0.271 32 P C -1.108 176.293 177.300 0.168 0.000 1.220 32 P CA -0.109 63.057 63.100 0.110 0.000 0.768 32 P CB 0.422 32.149 31.700 0.043 0.000 0.848 33 W N 4.898 126.205 121.300 0.012 0.000 2.278 33 W HA 0.243 4.904 4.660 0.000 0.000 0.317 33 W C -0.694 175.828 176.519 0.004 0.000 1.030 33 W CA -0.455 56.897 57.345 0.011 0.000 1.334 33 W CB 1.332 30.810 29.460 0.030 0.000 1.215 33 W HN 0.460 nan 8.180 nan 0.000 0.405 34 Q N 4.036 123.446 119.800 -0.651 0.000 2.155 34 Q HA 0.204 4.545 4.340 0.000 0.000 0.273 34 Q C 0.845 176.398 176.000 -0.745 0.000 0.857 34 Q CA -0.323 55.172 55.803 -0.512 0.000 1.116 34 Q CB 1.484 30.055 28.738 -0.278 0.000 1.209 34 Q HN 0.538 nan 8.270 nan 0.000 0.460 35 G N 0.549 108.436 108.800 -1.522 0.000 2.641 35 G HA2 0.605 4.565 3.960 0.000 0.000 0.239 35 G HA3 0.605 4.565 3.960 0.000 0.000 0.239 35 G C -0.415 174.419 174.900 -0.110 0.000 1.402 35 G CA -0.392 44.093 45.100 -1.026 0.000 1.046 35 G HN 0.310 nan 8.290 nan 0.000 0.565 36 A N -0.847 122.103 122.820 0.218 0.000 2.498 36 A HA 0.474 4.795 4.320 0.000 0.000 0.239 36 A C 0.189 178.054 177.584 0.469 0.000 1.068 36 A CA 0.194 52.430 52.037 0.332 0.000 0.766 36 A CB 0.252 19.509 19.000 0.427 0.000 1.003 36 A HN 0.390 nan 8.150 nan 0.000 0.497 37 Q N 1.431 121.398 119.800 0.278 0.000 2.293 37 Q HA 0.271 4.612 4.340 0.000 0.000 0.261 37 Q C -0.395 175.696 176.000 0.152 0.000 0.960 37 Q CA -0.543 55.392 55.803 0.221 0.000 0.882 37 Q CB 1.602 30.428 28.738 0.147 0.000 1.275 37 Q HN 0.753 nan 8.270 nan 0.000 0.445 38 E N 1.251 121.512 120.200 0.102 0.000 2.392 38 E HA 0.160 4.510 4.350 0.000 0.000 0.259 38 E C -0.415 176.207 176.600 0.036 0.000 1.108 38 E CA 0.117 56.547 56.400 0.050 0.000 0.916 38 E CB 0.557 30.251 29.700 -0.010 0.000 0.989 38 E HN 0.340 nan 8.360 nan 0.000 0.432 39 T N 3.785 118.354 114.554 0.025 0.000 2.853 39 T HA 0.338 4.688 4.350 0.000 0.000 0.317 39 T C -2.152 172.556 174.700 0.014 0.000 1.059 39 T CA -1.399 60.715 62.100 0.023 0.000 0.954 39 T CB 0.627 69.510 68.868 0.026 0.000 0.994 39 T HN 0.167 nan 8.240 nan 0.000 0.479 40 P HA 0.440 nan 4.420 nan 0.000 0.275 40 P C -0.274 177.046 177.300 0.034 0.000 1.227 40 P CA -0.610 62.506 63.100 0.026 0.000 0.781 40 P CB 0.441 32.161 31.700 0.034 0.000 0.906 41 A N 3.251 126.095 122.820 0.040 0.000 2.425 41 A HA 0.182 4.502 4.320 0.000 0.000 0.242 41 A C 0.109 177.727 177.584 0.056 0.000 1.077 41 A CA -0.266 51.796 52.037 0.041 0.000 0.781 41 A CB -0.219 18.802 19.000 0.036 0.000 1.020 41 A HN 0.492 nan 8.150 nan 0.000 0.494 42 K N 0.999 121.426 120.400 0.046 0.000 2.350 42 K HA 0.164 4.484 4.320 0.000 0.000 0.279 42 K C 1.203 177.843 176.600 0.065 0.000 1.027 42 K CA 0.449 56.767 56.287 0.052 0.000 0.969 42 K CB 0.666 33.192 32.500 0.042 0.000 0.954 42 K HN 0.795 nan 8.250 nan 0.000 0.474 43 Q N 1.689 121.538 119.800 0.082 0.000 2.245 43 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 43 Q C 0.185 176.228 176.000 0.072 0.000 0.955 43 Q CA 0.722 56.587 55.803 0.103 0.000 0.870 43 Q CB 0.285 29.102 28.738 0.132 0.000 0.945 43 Q HN 0.419 nan 8.270 nan 0.000 0.461 44 V N 0.580 120.529 119.914 0.058 0.000 2.288 44 V HA 0.538 4.659 4.120 0.000 0.000 0.266 44 V C -0.667 175.454 176.094 0.046 0.000 1.048 44 V CA -0.780 61.548 62.300 0.048 0.000 0.842 44 V CB 0.217 32.067 31.823 0.045 0.000 1.064 44 V HN 0.174 nan 8.190 nan 0.000 0.472 45 L N 6.309 127.560 121.223 0.047 0.000 2.346 45 L HA 0.691 5.032 4.340 0.000 0.000 0.274 45 L C -2.118 174.799 176.870 0.079 0.000 1.007 45 L CA -1.853 53.031 54.840 0.073 0.000 0.818 45 L CB 2.708 44.816 42.059 0.081 0.000 1.284 45 L HN 0.395 nan 8.230 nan 0.000 0.424 46 P HA 0.133 nan 4.420 nan 0.000 0.275 46 P C 0.154 177.516 177.300 0.104 0.000 1.228 46 P CA -0.460 62.682 63.100 0.071 0.000 0.786 46 P CB 1.400 33.120 31.700 0.034 0.000 0.927 47 A N 1.644 124.515 122.820 0.086 0.000 2.125 47 A HA -0.127 4.193 4.320 0.000 0.000 0.219 47 A C 0.968 178.654 177.584 0.170 0.000 1.156 47 A CA 1.226 53.325 52.037 0.103 0.000 0.671 47 A CB -0.837 18.204 19.000 0.069 0.000 0.794 47 A HN 0.750 nan 8.150 nan 0.000 0.459 48 H N -0.480 118.608 119.070 0.029 0.000 3.017 48 H HA 0.295 4.851 4.556 0.000 0.000 0.340 48 H C -2.235 173.031 175.328 -0.103 0.000 1.014 48 H CA -0.624 55.417 56.048 -0.013 0.000 1.341 48 H CB 1.319 31.065 29.762 -0.028 0.000 1.739 48 H HN 0.189 nan 8.280 nan 0.000 0.506 49 D N 6.942 126.875 120.400 -0.778 0.000 2.349 49 D HA 0.177 4.817 4.640 0.000 0.000 0.232 49 D C -1.741 174.150 176.300 -0.681 0.000 1.071 49 D CA -2.182 51.419 54.000 -0.664 0.000 0.832 49 D CB 2.400 42.673 40.800 -0.878 0.000 1.086 49 D HN 0.315 nan 8.370 nan 0.000 0.504 50 P HA -0.088 nan 4.420 nan 0.000 0.221 50 P C 0.406 177.623 177.300 -0.138 0.000 1.145 50 P CA 0.976 63.997 63.100 -0.132 0.000 0.795 50 P CB 0.613 32.300 31.700 -0.022 0.000 0.775 51 D N -1.635 118.640 120.400 -0.208 0.000 2.388 51 D HA -0.006 4.634 4.640 0.000 0.000 0.208 51 D C 0.456 176.576 176.300 -0.300 0.000 1.035 51 D CA 0.029 53.904 54.000 -0.208 0.000 0.875 51 D CB -0.408 40.267 40.800 -0.209 0.000 0.984 51 D HN 0.117 nan 8.370 nan 0.000 0.508 52 C N 2.262 121.380 119.300 -0.303 0.000 2.519 52 C HA -0.094 4.366 4.460 0.000 0.000 0.402 52 C C 1.741 176.684 174.990 -0.077 0.000 1.475 52 C CA -0.373 58.510 59.018 -0.225 0.000 1.504 52 C CB -1.643 25.974 27.740 -0.206 0.000 2.454 52 C HN 0.109 nan 8.230 nan 0.000 0.615 53 F N 4.191 124.156 119.950 0.026 0.000 2.494 53 F HA 0.025 4.552 4.527 0.000 0.000 0.298 53 F C 1.649 177.454 175.800 0.008 0.000 1.106 53 F CA 0.928 58.942 58.000 0.023 0.000 1.452 53 F CB -0.487 38.550 39.000 0.062 0.000 1.085 53 F HN 0.488 nan 8.300 nan 0.000 0.569 54 L N -1.858 119.466 121.223 0.168 0.000 2.590 54 L HA 0.134 4.475 4.340 0.000 0.000 0.227 54 L C 0.855 177.609 176.870 -0.194 0.000 1.099 54 L CA 0.010 54.851 54.840 0.001 0.000 0.872 54 L CB -0.405 41.621 42.059 -0.055 0.000 1.088 54 L HN -0.041 nan 8.230 nan 0.000 0.479 55 C N 0.664 119.928 119.300 -0.059 0.000 2.657 55 C HA 0.544 5.004 4.460 0.000 0.000 0.404 55 C C 1.255 176.348 174.990 0.172 0.000 1.291 55 C CA -1.169 57.883 59.018 0.057 0.000 2.218 55 C CB 0.212 27.895 27.740 -0.094 0.000 2.687 55 C HN 0.502 nan 8.230 nan 0.000 0.634 56 A N 2.168 125.064 122.820 0.127 0.000 2.498 56 A HA 0.452 4.773 4.320 0.000 0.000 0.239 56 A C 1.370 178.979 177.584 0.043 0.000 1.068 56 A CA 0.642 52.646 52.037 -0.054 0.000 0.766 56 A CB -0.536 18.185 19.000 -0.465 0.000 1.003 56 A HN 2.302 nan 8.150 nan 0.000 0.497 57 G N 1.583 110.375 108.800 -0.013 0.000 2.180 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 57 G C 0.102 175.027 174.900 0.042 0.000 0.989 57 G CA 0.624 45.715 45.100 -0.015 0.000 0.692 57 G HN 0.867 nan 8.290 nan 0.000 0.526 58 N N -0.875 117.873 118.700 0.080 0.000 2.466 58 N HA 0.586 5.326 4.740 0.000 0.000 0.294 58 N C 0.080 175.628 175.510 0.063 0.000 1.129 58 N CA -0.519 52.584 53.050 0.088 0.000 0.931 58 N CB 1.861 40.404 38.487 0.094 0.000 1.193 58 N HN 0.032 nan 8.380 nan 0.000 0.500 59 V N 2.316 122.279 119.914 0.081 0.000 2.546 59 V HA 0.270 4.391 4.120 0.000 0.000 0.284 59 V C 0.921 177.096 176.094 0.134 0.000 1.050 59 V CA -0.368 61.971 62.300 0.065 0.000 0.981 59 V CB 0.578 32.436 31.823 0.059 0.000 0.990 59 V HN 0.513 nan 8.190 nan 0.000 0.474 60 R N 2.556 123.050 120.500 -0.010 0.000 2.652 60 R HA 0.226 4.566 4.340 0.000 0.000 0.271 60 R C 1.199 177.235 176.300 -0.440 0.000 1.129 60 R CA -0.497 55.496 56.100 -0.179 0.000 1.200 60 R CB 0.463 30.611 30.300 -0.254 0.000 1.146 60 R HN 0.519 nan 8.270 nan 0.000 0.581 61 V N 1.000 120.237 119.914 -1.128 0.000 2.568 61 V HA -0.224 3.897 4.120 0.000 0.000 0.253 61 V C 1.994 177.917 176.094 -0.284 0.000 1.072 61 V CA 2.662 64.418 62.300 -0.906 0.000 1.084 61 V CB -0.555 30.701 31.823 -0.944 0.000 0.676 61 V HN 1.025 nan 8.190 nan 0.000 0.469 62 T N -3.429 110.987 114.554 -0.230 0.000 3.148 62 T HA 0.335 4.685 4.350 0.000 0.000 0.253 62 T C 1.553 176.195 174.700 -0.097 0.000 1.134 62 T CA 0.958 62.976 62.100 -0.136 0.000 1.051 62 T CB 0.475 69.247 68.868 -0.161 0.000 0.959 62 T HN 1.135 nan 8.240 nan 0.000 0.525 63 G N 1.295 110.042 108.800 -0.087 0.000 2.284 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.230 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.230 63 G C -0.179 174.690 174.900 -0.052 0.000 1.021 63 G CA -0.106 44.968 45.100 -0.044 0.000 0.619 63 G HN 0.574 nan 8.290 nan 0.000 0.510 64 D N 1.631 121.982 120.400 -0.082 0.000 2.533 64 D HA 0.254 4.894 4.640 0.000 0.000 0.236 64 D C 0.597 176.849 176.300 -0.080 0.000 1.137 64 D CA 0.649 54.598 54.000 -0.085 0.000 0.867 64 D CB 0.905 41.633 40.800 -0.120 0.000 1.170 64 D HN 0.472 nan 8.370 nan 0.000 0.474 65 K N 2.671 123.036 120.400 -0.059 0.000 2.172 65 K HA 0.110 4.431 4.320 0.000 0.000 0.276 65 K C -0.192 176.364 176.600 -0.073 0.000 1.013 65 K CA -0.652 55.605 56.287 -0.049 0.000 0.913 65 K CB 0.731 33.211 32.500 -0.033 0.000 1.055 65 K HN 0.264 nan 8.250 nan 0.000 0.461 66 N N 4.039 122.691 118.700 -0.080 0.000 2.525 66 N HA 0.255 4.996 4.740 0.000 0.000 0.271 66 N C -2.409 173.005 175.510 -0.160 0.000 1.194 66 N CA -1.432 51.530 53.050 -0.147 0.000 0.964 66 N CB 0.751 39.189 38.487 -0.082 0.000 1.126 66 N HN 0.428 nan 8.380 nan 0.000 0.452 67 P HA 0.090 nan 4.420 nan 0.000 0.273 67 P C -0.470 176.775 177.300 -0.093 0.000 1.250 67 P CA -0.106 62.893 63.100 -0.168 0.000 0.793 67 P CB 0.543 32.126 31.700 -0.195 0.000 1.011 68 D N 0.390 120.740 120.400 -0.083 0.000 2.994 68 D HA 0.046 4.687 4.640 0.000 0.000 0.240 68 D C 0.143 176.363 176.300 -0.134 0.000 1.195 68 D CA 0.041 53.968 54.000 -0.123 0.000 0.957 68 D CB -0.994 39.745 40.800 -0.102 0.000 1.105 68 D HN 0.393 nan 8.370 nan 0.000 0.477 69 Y N -0.404 119.799 120.300 -0.162 0.000 2.597 69 Y HA 0.124 4.675 4.550 0.000 0.000 0.336 69 Y C 1.303 177.188 175.900 -0.025 0.000 1.216 69 Y CA -0.320 57.716 58.100 -0.107 0.000 1.463 69 Y CB 0.569 38.931 38.460 -0.162 0.000 1.303 69 Y HN -0.089 nan 8.280 nan 0.000 0.576 70 T N -0.041 114.521 114.554 0.014 0.000 2.975 70 T HA 0.496 4.846 4.350 0.000 0.000 0.257 70 T C 0.758 175.513 174.700 0.091 0.000 1.003 70 T CA 0.136 62.223 62.100 -0.021 0.000 0.932 70 T CB 0.054 68.912 68.868 -0.017 0.000 1.087 70 T HN 0.905 nan 8.240 nan 0.000 0.512 71 G N 1.870 110.803 108.800 0.223 0.000 3.407 71 G HA2 0.531 4.492 3.960 0.000 0.000 0.187 71 G HA3 0.531 4.492 3.960 0.000 0.000 0.187 71 G C -0.003 175.103 174.900 0.344 0.000 1.262 71 G CA 0.131 45.357 45.100 0.209 0.000 0.808 71 G HN 0.529 nan 8.290 nan 0.000 0.687 72 T N -2.591 112.099 114.554 0.226 0.000 2.816 72 T HA 0.538 4.888 4.350 0.000 0.000 0.282 72 T C -1.060 173.735 174.700 0.159 0.000 0.993 72 T CA -0.273 61.949 62.100 0.204 0.000 0.994 72 T CB 1.635 70.564 68.868 0.102 0.000 1.025 72 T HN 0.743 nan 8.240 nan 0.000 0.529 73 Y N 0.383 120.563 120.300 -0.200 0.000 2.401 73 Y HA 0.555 5.105 4.550 0.000 0.000 0.330 73 Y C -1.884 173.914 175.900 -0.170 0.000 1.071 73 Y CA -1.645 56.246 58.100 -0.348 0.000 1.049 73 Y CB 1.315 39.106 38.460 -1.114 0.000 1.239 73 Y HN 0.697 nan 8.280 nan 0.000 0.437 74 V N 8.107 127.723 119.914 -0.498 0.000 2.495 74 V HA 0.631 4.751 4.120 0.000 0.000 0.298 74 V C -0.852 174.904 176.094 -0.564 0.000 1.031 74 V CA -0.667 61.324 62.300 -0.515 0.000 0.871 74 V CB 1.270 32.945 31.823 -0.247 0.000 0.988 74 V HN 0.611 nan 8.190 nan 0.000 0.432 75 F N 0.739 120.303 119.950 -0.642 0.000 2.613 75 F HA 0.724 5.252 4.527 0.000 0.000 0.314 75 F C -0.069 175.584 175.800 -0.245 0.000 1.075 75 F CA -1.007 56.736 58.000 -0.428 0.000 0.945 75 F CB 1.201 39.942 39.000 -0.431 0.000 1.310 75 F HN 0.265 nan 8.300 nan 0.000 0.467 76 T N 2.460 117.007 114.554 -0.012 0.000 2.853 76 T HA 0.042 4.393 4.350 0.000 0.000 0.298 76 T C 0.146 174.806 174.700 -0.067 0.000 0.978 76 T CA -0.062 61.979 62.100 -0.098 0.000 1.152 76 T CB -0.218 68.623 68.868 -0.044 0.000 0.914 76 T HN 0.643 nan 8.240 nan 0.000 0.539 77 N N 2.907 121.481 118.700 -0.211 0.000 2.292 77 N HA -0.095 4.645 4.740 0.000 0.000 0.258 77 N C 0.785 176.278 175.510 -0.028 0.000 1.261 77 N CA 0.160 53.141 53.050 -0.115 0.000 0.845 77 N CB 0.600 39.024 38.487 -0.104 0.000 1.064 77 N HN 0.517 nan 8.380 nan 0.000 0.471 78 D N 2.361 122.790 120.400 0.048 0.000 2.264 78 D HA -0.105 4.536 4.640 0.000 0.000 0.208 78 D C -0.131 175.699 176.300 -0.784 0.000 0.966 78 D CA 1.217 55.031 54.000 -0.309 0.000 0.864 78 D CB 0.069 40.665 40.800 -0.340 0.000 0.933 78 D HN 0.457 nan 8.370 nan 0.000 0.499 79 F N 0.480 120.420 119.950 -0.017 0.000 2.531 79 F HA 0.432 4.960 4.527 0.000 0.000 0.333 79 F C 0.323 176.062 175.800 -0.101 0.000 1.292 79 F CA -0.999 56.975 58.000 -0.043 0.000 1.184 79 F CB 0.617 39.610 39.000 -0.012 0.000 1.426 79 F HN -0.265 nan 8.300 nan 0.000 0.559 80 A N 0.624 123.397 122.820 -0.079 0.000 2.483 80 A HA 0.518 4.838 4.320 0.000 0.000 0.238 80 A C 1.292 178.697 177.584 -0.298 0.000 1.070 80 A CA 0.508 52.413 52.037 -0.219 0.000 0.770 80 A CB 0.461 19.326 19.000 -0.224 0.000 1.008 80 A HN 0.781 nan 8.150 nan 0.000 0.497 81 A N 1.674 124.118 122.820 -0.626 0.000 2.132 81 A HA 0.480 4.800 4.320 0.000 0.000 0.213 81 A C 0.439 177.794 177.584 -0.380 0.000 1.154 81 A CA 0.676 52.342 52.037 -0.618 0.000 0.753 81 A CB -0.267 17.994 19.000 -1.233 0.000 0.826 81 A HN 0.682 nan 8.150 nan 0.000 0.469 82 L N -1.411 119.595 121.223 -0.361 0.000 2.376 82 L HA 0.694 5.035 4.340 0.000 0.000 0.258 82 L C -0.720 176.059 176.870 -0.151 0.000 1.013 82 L CA -0.506 54.222 54.840 -0.187 0.000 0.822 82 L CB 2.013 43.979 42.059 -0.156 0.000 1.388 82 L HN 0.023 nan 8.230 nan 0.000 0.413 83 M N -0.141 119.417 119.600 -0.069 0.000 2.591 83 M HA 0.362 4.842 4.480 0.000 0.000 0.306 83 M C 0.793 177.107 176.300 0.024 0.000 1.190 83 M CA -0.694 54.584 55.300 -0.038 0.000 0.889 83 M CB 2.043 34.627 32.600 -0.026 0.000 1.728 83 M HN 0.641 nan 8.290 nan 0.000 0.458 84 S N -0.491 115.241 115.700 0.054 0.000 2.489 84 S HA -0.032 4.438 4.470 0.000 0.000 0.228 84 S C 0.527 175.182 174.600 0.092 0.000 0.995 84 S CA 1.029 59.310 58.200 0.134 0.000 0.934 84 S CB -0.349 62.931 63.200 0.134 0.000 0.771 84 S HN 0.719 nan 8.310 nan 0.000 0.522 85 D N 0.384 120.813 120.400 0.049 0.000 2.571 85 D HA 0.151 4.791 4.640 0.000 0.000 0.239 85 D C -0.322 175.994 176.300 0.028 0.000 1.267 85 D CA -0.313 53.708 54.000 0.034 0.000 0.823 85 D CB -0.719 40.092 40.800 0.018 0.000 1.056 85 D HN 0.076 nan 8.370 nan 0.000 0.494 86 T N 2.905 117.478 114.554 0.033 0.000 2.946 86 T HA 0.217 4.567 4.350 0.000 0.000 0.311 86 T C -2.197 172.518 174.700 0.025 0.000 1.063 86 T CA -0.493 61.621 62.100 0.023 0.000 1.139 86 T CB 0.716 69.600 68.868 0.026 0.000 0.994 86 T HN 0.140 nan 8.240 nan 0.000 0.547 87 P HA 0.203 nan 4.420 nan 0.000 0.269 87 P C -0.333 176.975 177.300 0.013 0.000 1.215 87 P CA -0.437 62.671 63.100 0.013 0.000 0.780 87 P CB 0.404 32.108 31.700 0.006 0.000 0.898 88 D N 0.072 120.479 120.400 0.013 0.000 2.414 88 D HA 0.284 4.924 4.640 0.000 0.000 0.242 88 D C 0.372 176.670 176.300 -0.004 0.000 1.129 88 D CA 0.371 54.376 54.000 0.009 0.000 0.885 88 D CB 0.380 41.185 40.800 0.008 0.000 1.198 88 D HN 0.340 nan 8.370 nan 0.000 0.437 89 A N 3.026 125.837 122.820 -0.014 0.000 2.302 89 A HA 0.454 4.774 4.320 0.000 0.000 0.285 89 A C -1.990 175.576 177.584 -0.029 0.000 1.105 89 A CA -1.210 50.812 52.037 -0.025 0.000 0.816 89 A CB 0.285 19.261 19.000 -0.039 0.000 1.067 89 A HN 0.360 nan 8.150 nan 0.000 0.489 90 P HA 0.074 nan 4.420 nan 0.000 0.237 90 P C -0.554 176.715 177.300 -0.051 0.000 1.701 90 P CA 0.196 63.278 63.100 -0.030 0.000 0.955 90 P CB -0.738 30.949 31.700 -0.023 0.000 1.937 91 E N 0.577 120.737 120.200 -0.066 0.000 2.502 91 E HA 0.145 4.496 4.350 0.000 0.000 0.261 91 E C 0.762 177.263 176.600 -0.165 0.000 0.974 91 E CA 0.421 56.754 56.400 -0.111 0.000 0.936 91 E CB 0.217 29.850 29.700 -0.112 0.000 0.926 91 E HN 0.335 nan 8.360 nan 0.000 0.459 92 S N 2.061 117.624 115.700 -0.228 0.000 2.806 92 S HA 0.313 4.783 4.470 0.000 0.000 0.306 92 S C 0.160 174.457 174.600 -0.505 0.000 1.167 92 S CA -0.884 57.131 58.200 -0.310 0.000 0.847 92 S CB 1.113 64.262 63.200 -0.085 0.000 1.216 92 S HN 0.630 nan 8.310 nan 0.000 0.532 93 H N -0.306 118.762 119.070 -0.004 0.000 2.652 93 H HA 0.276 4.832 4.556 0.000 0.000 0.274 93 H C -0.274 175.051 175.328 -0.005 0.000 1.021 93 H CA -0.201 55.844 56.048 -0.004 0.000 1.187 93 H CB -0.116 29.645 29.762 -0.001 0.000 1.505 93 H HN 0.645 nan 8.280 nan 0.000 0.530 94 D N 3.791 124.234 120.400 0.072 0.000 2.819 94 D HA -0.073 4.567 4.640 0.000 0.000 0.236 94 D C -1.405 174.911 176.300 0.027 0.000 1.181 94 D CA -0.690 53.335 54.000 0.042 0.000 0.855 94 D CB 1.238 42.047 40.800 0.015 0.000 1.146 94 D HN 0.191 nan 8.370 nan 0.000 0.540 95 P HA -0.049 nan 4.420 nan 0.000 0.230 95 P C 1.188 178.493 177.300 0.009 0.000 1.158 95 P CA 0.721 63.834 63.100 0.021 0.000 0.769 95 P CB 0.330 32.043 31.700 0.021 0.000 0.807 96 L N -2.676 118.551 121.223 0.006 0.000 2.526 96 L HA 0.305 4.645 4.340 0.000 0.000 0.210 96 L C 1.337 178.204 176.870 -0.005 0.000 1.048 96 L CA 0.418 55.259 54.840 0.000 0.000 0.852 96 L CB -0.018 42.042 42.059 0.001 0.000 1.128 96 L HN -0.180 nan 8.230 nan 0.000 0.482 97 M N 1.832 121.429 119.600 -0.006 0.000 1.998 97 M HA 0.326 4.806 4.480 0.000 0.000 0.289 97 M C -0.980 175.307 176.300 -0.021 0.000 0.886 97 M CA -0.124 55.168 55.300 -0.013 0.000 0.853 97 M CB 1.421 34.016 32.600 -0.009 0.000 1.462 97 M HN 0.134 nan 8.290 nan 0.000 0.375 98 R N 1.236 121.718 120.500 -0.030 0.000 2.803 98 R HA 0.918 5.259 4.340 0.000 0.000 0.276 98 R C -0.791 175.475 176.300 -0.056 0.000 0.978 98 R CA -0.766 55.306 56.100 -0.047 0.000 0.939 98 R CB 1.665 31.930 30.300 -0.058 0.000 1.179 98 R HN 0.666 nan 8.270 nan 0.000 0.472 99 C N -0.539 118.721 119.300 -0.067 0.000 3.044 99 C HA 0.714 5.174 4.460 0.000 0.000 0.315 99 C C -0.819 174.116 174.990 -0.091 0.000 1.320 99 C CA -0.669 58.304 59.018 -0.074 0.000 1.582 99 C CB 1.837 29.541 27.740 -0.059 0.000 2.039 99 C HN 0.956 nan 8.230 nan 0.000 0.466 100 Q N 0.544 120.278 119.800 -0.110 0.000 2.456 100 Q HA 0.520 4.860 4.340 0.000 0.000 0.284 100 Q C -0.779 175.147 176.000 -0.123 0.000 1.061 100 Q CA -0.389 55.342 55.803 -0.119 0.000 0.799 100 Q CB 2.760 31.406 28.738 -0.153 0.000 1.445 100 Q HN 0.901 nan 8.270 nan 0.000 0.411 101 S N 0.492 116.142 115.700 -0.084 0.000 2.579 101 S HA 0.505 4.975 4.470 0.000 0.000 0.275 101 S C -0.623 173.938 174.600 -0.065 0.000 1.345 101 S CA -0.371 57.804 58.200 -0.043 0.000 1.031 101 S CB 0.789 63.995 63.200 0.009 0.000 0.892 101 S HN 0.562 nan 8.310 nan 0.000 0.529 102 A N 2.891 125.719 122.820 0.013 0.000 2.446 102 A HA 0.649 4.970 4.320 0.000 0.000 0.282 102 A C -0.331 177.377 177.584 0.207 0.000 1.102 102 A CA -0.812 51.303 52.037 0.130 0.000 0.737 102 A CB 0.905 19.927 19.000 0.038 0.000 1.212 102 A HN 0.759 nan 8.150 nan 0.000 0.434 103 R N 0.689 121.366 120.500 0.295 0.000 2.892 103 R HA 0.897 5.237 4.340 0.000 0.000 0.265 103 R C 0.424 176.811 176.300 0.144 0.000 1.025 103 R CA 0.115 56.340 56.100 0.209 0.000 0.982 103 R CB 2.357 32.800 30.300 0.237 0.000 1.185 103 R HN 1.405 nan 8.270 nan 0.000 0.484 104 G N -0.526 108.271 108.800 -0.005 0.000 2.368 104 G HA2 0.240 4.200 3.960 0.000 0.000 0.269 104 G HA3 0.240 4.200 3.960 0.000 0.000 0.269 104 G C -1.351 173.329 174.900 -0.366 0.000 1.291 104 G CA -0.112 44.688 45.100 -0.500 0.000 0.903 104 G HN 0.603 nan 8.290 nan 0.000 0.483 105 T N -1.318 112.967 114.554 -0.449 0.000 2.762 105 T HA 0.714 5.065 4.350 0.000 0.000 0.301 105 T C -1.478 173.045 174.700 -0.295 0.000 1.299 105 T CA 0.382 62.309 62.100 -0.289 0.000 1.005 105 T CB 1.503 70.264 68.868 -0.179 0.000 1.377 105 T HN 1.287 nan 8.240 nan 0.000 0.504 106 S N 1.191 116.721 115.700 -0.284 0.000 2.614 106 S HA 0.663 5.133 4.470 0.000 0.000 0.288 106 S C -0.916 173.582 174.600 -0.170 0.000 1.137 106 S CA -0.834 57.209 58.200 -0.262 0.000 0.992 106 S CB 1.468 64.334 63.200 -0.556 0.000 1.026 106 S HN 0.642 nan 8.310 nan 0.000 0.486 107 R N 1.055 121.483 120.500 -0.120 0.000 2.803 107 R HA 0.783 5.123 4.340 0.000 0.000 0.276 107 R C -1.197 174.894 176.300 -0.348 0.000 0.978 107 R CA -0.884 55.060 56.100 -0.260 0.000 0.939 107 R CB 1.598 31.758 30.300 -0.233 0.000 1.179 107 R HN 0.389 nan 8.270 nan 0.000 0.472 108 V N 3.097 122.606 119.914 -0.675 0.000 2.513 108 V HA 0.448 4.569 4.120 0.000 0.000 0.299 108 V C -0.261 175.457 176.094 -0.627 0.000 1.035 108 V CA -0.743 61.120 62.300 -0.728 0.000 0.889 108 V CB 1.734 32.920 31.823 -1.062 0.000 0.988 108 V HN 0.644 nan 8.190 nan 0.000 0.440 109 I N 4.360 124.693 120.570 -0.396 0.000 2.382 109 I HA 0.492 4.662 4.170 0.000 0.000 0.286 109 I C -0.489 175.452 176.117 -0.293 0.000 1.002 109 I CA -0.099 61.035 61.300 -0.277 0.000 1.135 109 I CB 0.745 38.695 38.000 -0.084 0.000 1.288 109 I HN 0.622 nan 8.210 nan 0.000 0.448 110 C N 7.367 126.570 119.300 -0.161 0.000 2.347 110 C HA 0.294 4.754 4.460 0.000 0.000 0.353 110 C C 1.397 176.464 174.990 0.129 0.000 1.273 110 C CA -0.485 58.526 59.018 -0.012 0.000 1.861 110 C CB 0.260 28.068 27.740 0.114 0.000 2.420 110 C HN 0.826 nan 8.230 nan 0.000 0.542 111 F N 2.000 122.073 119.950 0.205 0.000 2.146 111 F HA 0.023 4.551 4.527 0.001 0.000 0.298 111 F C 1.679 177.574 175.800 0.160 0.000 1.096 111 F CA 1.348 59.421 58.000 0.122 0.000 1.275 111 F CB -0.479 38.574 39.000 0.087 0.000 1.008 111 F HN 0.702 nan 8.300 nan 0.000 0.480 112 S N -1.930 114.053 115.700 0.473 0.000 2.615 112 S HA 0.385 4.855 4.470 0.000 0.000 0.268 112 S C -2.643 172.277 174.600 0.533 0.000 1.146 112 S CA -0.939 57.507 58.200 0.411 0.000 0.818 112 S CB 1.565 64.903 63.200 0.229 0.000 1.111 112 S HN -0.222 nan 8.310 nan 0.000 0.465 113 P HA 0.136 nan 4.420 nan 0.000 0.233 113 P C -0.173 177.262 177.300 0.226 0.000 1.167 113 P CA 0.561 63.732 63.100 0.118 0.000 0.770 113 P CB -0.310 31.198 31.700 -0.321 0.000 0.837 114 D N -0.094 120.395 120.400 0.149 0.000 2.342 114 D HA -0.071 4.570 4.640 0.000 0.000 0.260 114 D C 0.939 177.226 176.300 -0.023 0.000 1.278 114 D CA 0.049 54.097 54.000 0.079 0.000 0.910 114 D CB 0.100 40.921 40.800 0.036 0.000 1.079 114 D HN 0.115 nan 8.370 nan 0.000 0.496 115 H N 1.968 120.967 119.070 -0.118 0.000 2.521 115 H HA -0.075 4.481 4.556 0.000 0.000 0.286 115 H C 1.625 176.825 175.328 -0.213 0.000 1.034 115 H CA 1.833 57.687 56.048 -0.323 0.000 1.278 115 H CB 0.540 30.244 29.762 -0.098 0.000 1.386 115 H HN 0.294 nan 8.280 nan 0.000 0.567 116 S N -1.181 114.467 115.700 -0.088 0.000 2.540 116 S HA 0.185 4.655 4.470 0.000 0.000 0.218 116 S C 0.273 174.809 174.600 -0.106 0.000 0.977 116 S CA -0.616 57.525 58.200 -0.098 0.000 0.918 116 S CB 0.320 63.515 63.200 -0.009 0.000 0.806 116 S HN 0.165 nan 8.310 nan 0.000 0.496 117 K N 2.981 123.319 120.400 -0.103 0.000 2.450 117 K HA 0.344 4.664 4.320 0.000 0.000 0.257 117 K C -0.394 176.177 176.600 -0.048 0.000 0.953 117 K CA -0.294 55.939 56.287 -0.089 0.000 0.844 117 K CB 1.851 34.306 32.500 -0.074 0.000 1.103 117 K HN 0.442 nan 8.250 nan 0.000 0.429 118 T N -0.642 113.878 114.554 -0.058 0.000 2.847 118 T HA 0.256 4.606 4.350 0.000 0.000 0.279 118 T C 1.776 176.465 174.700 -0.018 0.000 0.984 118 T CA -0.854 61.257 62.100 0.018 0.000 0.988 118 T CB 0.661 69.540 68.868 0.019 0.000 1.040 118 T HN 0.441 nan 8.240 nan 0.000 0.528 119 L N 0.915 122.146 121.223 0.014 0.000 2.030 119 L HA -0.112 4.228 4.340 0.000 0.000 0.222 119 L C -0.211 176.629 176.870 -0.051 0.000 1.082 119 L CA 1.977 56.781 54.840 -0.061 0.000 0.785 119 L CB -1.888 40.177 42.059 0.010 0.000 0.895 119 L HN 0.621 nan 8.230 nan 0.000 0.439 120 P HA -0.146 nan 4.420 nan 0.000 0.222 120 P C 0.903 178.117 177.300 -0.144 0.000 1.147 120 P CA 1.347 64.430 63.100 -0.029 0.000 0.790 120 P CB -0.019 31.745 31.700 0.107 0.000 0.780 121 E N -0.925 119.132 120.200 -0.238 0.000 2.479 121 E HA 0.141 4.491 4.350 0.000 0.000 0.193 121 E C 0.588 177.100 176.600 -0.148 0.000 1.049 121 E CA -0.190 56.048 56.400 -0.270 0.000 0.870 121 E CB 0.030 29.509 29.700 -0.368 0.000 0.944 121 E HN 0.299 nan 8.360 nan 0.000 0.492 122 L N 1.463 122.618 121.223 -0.113 0.000 2.379 122 L HA 0.215 4.556 4.340 0.000 0.000 0.269 122 L C 0.768 177.591 176.870 -0.080 0.000 1.084 122 L CA -0.797 53.992 54.840 -0.085 0.000 0.802 122 L CB 1.272 43.279 42.059 -0.086 0.000 1.175 122 L HN 0.021 nan 8.230 nan 0.000 0.448 123 S N 0.633 116.295 115.700 -0.064 0.000 2.593 123 S HA 0.111 4.581 4.470 0.000 0.000 0.269 123 S C 1.066 175.626 174.600 -0.066 0.000 1.334 123 S CA -0.834 57.332 58.200 -0.057 0.000 1.015 123 S CB 1.422 64.596 63.200 -0.043 0.000 0.912 123 S HN 0.356 nan 8.310 nan 0.000 0.541 124 V N 2.099 121.978 119.914 -0.058 0.000 2.469 124 V HA -0.195 3.925 4.120 0.000 0.000 0.251 124 V C 2.852 178.906 176.094 -0.067 0.000 1.064 124 V CA 2.393 64.656 62.300 -0.063 0.000 1.066 124 V CB -1.674 30.122 31.823 -0.045 0.000 0.667 124 V HN 1.014 nan 8.190 nan 0.000 0.461 125 A N -0.328 122.459 122.820 -0.054 0.000 1.898 125 A HA -0.058 4.262 4.320 0.000 0.000 0.216 125 A C 2.409 179.955 177.584 -0.064 0.000 1.181 125 A CA 1.873 53.879 52.037 -0.051 0.000 0.620 125 A CB -0.687 18.292 19.000 -0.035 0.000 0.819 125 A HN 0.568 nan 8.150 nan 0.000 0.442 126 A N -0.280 122.502 122.820 -0.063 0.000 1.930 126 A HA 0.020 4.341 4.320 0.000 0.000 0.217 126 A C 2.127 179.637 177.584 -0.123 0.000 1.175 126 A CA 1.376 53.373 52.037 -0.067 0.000 0.627 126 A CB -0.569 18.405 19.000 -0.044 0.000 0.815 126 A HN 0.462 nan 8.150 nan 0.000 0.443 127 L N -0.862 120.273 121.223 -0.147 0.000 2.093 127 L HA -0.140 4.200 4.340 0.000 0.000 0.208 127 L C 2.688 179.411 176.870 -0.245 0.000 1.085 127 L CA 1.624 56.332 54.840 -0.220 0.000 0.755 127 L CB -0.808 41.140 42.059 -0.185 0.000 0.904 127 L HN 0.298 nan 8.230 nan 0.000 0.435 128 T N -1.200 113.254 114.554 -0.167 0.000 2.821 128 T HA -0.154 4.197 4.350 0.000 0.000 0.267 128 T C 1.817 176.412 174.700 -0.174 0.000 1.046 128 T CA 1.028 63.036 62.100 -0.153 0.000 1.139 128 T CB -0.076 68.737 68.868 -0.092 0.000 0.871 128 T HN 0.167 nan 8.240 nan 0.000 0.454 129 E N 0.874 120.982 120.200 -0.153 0.000 2.106 129 E HA 0.024 4.374 4.350 0.000 0.000 0.192 129 E C 2.059 178.527 176.600 -0.221 0.000 0.984 129 E CA 0.590 56.909 56.400 -0.135 0.000 0.806 129 E CB -0.427 29.227 29.700 -0.076 0.000 0.750 129 E HN 0.513 nan 8.360 nan 0.000 0.458 130 I N -0.295 120.078 120.570 -0.329 0.000 2.179 130 I HA -0.271 3.900 4.170 0.000 0.000 0.242 130 I C 2.208 177.782 176.117 -0.905 0.000 1.088 130 I CA 0.712 61.662 61.300 -0.583 0.000 1.357 130 I CB -0.204 37.369 38.000 -0.712 0.000 1.051 130 I HN -0.033 nan 8.210 nan 0.000 0.409 131 V N 0.848 120.333 119.914 -0.715 0.000 2.295 131 V HA -0.340 3.780 4.120 0.000 0.000 0.246 131 V C 2.504 178.456 176.094 -0.237 0.000 1.049 131 V CA 2.076 64.088 62.300 -0.480 0.000 1.024 131 V CB -0.766 30.917 31.823 -0.233 0.000 0.648 131 V HN 0.429 nan 8.190 nan 0.000 0.447 132 K N -0.244 120.041 120.400 -0.191 0.000 2.103 132 K HA -0.215 4.105 4.320 0.000 0.000 0.207 132 K C 2.131 178.679 176.600 -0.087 0.000 1.048 132 K CA 2.047 58.270 56.287 -0.106 0.000 0.930 132 K CB -0.268 32.179 32.500 -0.088 0.000 0.716 132 K HN 0.543 nan 8.250 nan 0.000 0.444 133 T N 0.192 114.662 114.554 -0.139 0.000 2.777 133 T HA -0.136 4.215 4.350 0.000 0.000 0.266 133 T C 1.323 176.028 174.700 0.008 0.000 1.040 133 T CA 1.168 63.217 62.100 -0.085 0.000 1.141 133 T CB -0.231 68.572 68.868 -0.108 0.000 0.868 133 T HN 0.354 nan 8.240 nan 0.000 0.444 134 W N 2.267 123.519 121.300 -0.080 0.000 2.338 134 W HA -0.071 4.589 4.660 0.000 0.000 0.304 134 W C 2.395 178.825 176.519 -0.148 0.000 1.212 134 W CA 0.520 57.789 57.345 -0.126 0.000 1.264 134 W CB -1.187 28.144 29.460 -0.216 0.000 1.142 134 W HN 0.476 nan 8.180 nan 0.000 0.512 135 Q N -0.123 119.730 119.800 0.087 0.000 2.050 135 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 135 Q C 2.020 178.023 176.000 0.005 0.000 0.980 135 Q CA 1.623 57.434 55.803 0.013 0.000 0.840 135 Q CB -0.537 28.192 28.738 -0.016 0.000 0.898 135 Q HN 0.370 nan 8.270 nan 0.000 0.424 136 E N 0.469 120.668 120.200 -0.001 0.000 2.049 136 E HA -0.230 4.121 4.350 0.000 0.000 0.198 136 E C 2.263 178.851 176.600 -0.021 0.000 1.007 136 E CA 1.103 57.495 56.400 -0.014 0.000 0.809 136 E CB 0.028 29.718 29.700 -0.017 0.000 0.749 136 E HN 0.290 nan 8.360 nan 0.000 0.450 137 Q N -0.026 119.770 119.800 -0.006 0.000 2.061 137 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 137 Q C 2.385 178.351 176.000 -0.055 0.000 0.984 137 Q CA 1.710 57.500 55.803 -0.021 0.000 0.846 137 Q CB -0.744 28.001 28.738 0.012 0.000 0.902 137 Q HN 0.308 nan 8.270 nan 0.000 0.421 138 T N 1.512 116.041 114.554 -0.041 0.000 2.708 138 T HA -0.125 4.225 4.350 0.000 0.000 0.266 138 T C 1.895 176.509 174.700 -0.144 0.000 1.037 138 T CA 1.572 63.629 62.100 -0.071 0.000 1.146 138 T CB -0.322 68.537 68.868 -0.014 0.000 0.865 138 T HN 0.441 nan 8.240 nan 0.000 0.435 139 A N 1.276 124.052 122.820 -0.073 0.000 1.902 139 A HA -0.159 4.161 4.320 0.000 0.000 0.217 139 A C 2.250 179.715 177.584 -0.199 0.000 1.181 139 A CA 1.925 53.903 52.037 -0.099 0.000 0.623 139 A CB -0.598 18.388 19.000 -0.022 0.000 0.818 139 A HN 0.616 nan 8.150 nan 0.000 0.443 140 E N -0.098 120.016 120.200 -0.144 0.000 2.015 140 E HA -0.156 4.194 4.350 0.000 0.000 0.191 140 E C 1.994 178.494 176.600 -0.166 0.000 0.991 140 E CA 1.250 57.572 56.400 -0.129 0.000 0.802 140 E CB -0.235 29.418 29.700 -0.078 0.000 0.759 140 E HN 0.601 nan 8.360 nan 0.000 0.447 141 L N 0.309 121.440 121.223 -0.154 0.000 2.083 141 L HA -0.088 4.252 4.340 0.000 0.000 0.209 141 L C 2.654 179.384 176.870 -0.233 0.000 1.083 141 L CA 1.137 55.928 54.840 -0.081 0.000 0.752 141 L CB -0.622 41.418 42.059 -0.033 0.000 0.899 141 L HN 0.286 nan 8.230 nan 0.000 0.433 142 G N -0.051 108.362 108.800 -0.644 0.000 2.479 142 G HA2 -0.238 3.723 3.960 0.000 0.000 0.220 142 G HA3 -0.238 3.723 3.960 0.000 0.000 0.220 142 G C 1.677 176.090 174.900 -0.811 0.000 1.115 142 G CA 0.499 44.752 45.100 -1.412 0.000 0.757 142 G HN 0.338 nan 8.290 nan 0.000 0.560 143 K N -0.463 119.657 120.400 -0.468 0.000 2.211 143 K HA -0.012 4.308 4.320 0.000 0.000 0.203 143 K C 2.359 178.810 176.600 -0.250 0.000 1.050 143 K CA 1.457 57.583 56.287 -0.269 0.000 0.945 143 K CB 0.058 32.447 32.500 -0.185 0.000 0.732 143 K HN 0.246 nan 8.250 nan 0.000 0.451 144 T N -1.001 113.356 114.554 -0.329 0.000 3.038 144 T HA 0.090 4.440 4.350 0.000 0.000 0.244 144 T C -0.314 173.965 174.700 -0.701 0.000 1.016 144 T CA 0.432 62.209 62.100 -0.538 0.000 1.098 144 T CB 0.150 68.576 68.868 -0.736 0.000 0.954 144 T HN -0.056 nan 8.240 nan 0.000 0.469 145 Y N 1.032 121.260 120.300 -0.120 0.000 2.429 145 Y HA 0.380 4.930 4.550 0.000 0.000 0.342 145 Y C -1.925 173.964 175.900 -0.018 0.000 1.004 145 Y CA -2.820 55.245 58.100 -0.058 0.000 1.075 145 Y CB 1.424 39.838 38.460 -0.076 0.000 1.214 145 Y HN -0.134 nan 8.280 nan 0.000 0.455 146 P HA -0.128 nan 4.420 nan 0.000 0.225 146 P C -0.088 177.441 177.300 0.382 0.000 1.156 146 P CA 1.376 64.649 63.100 0.289 0.000 0.787 146 P CB 0.765 32.610 31.700 0.241 0.000 0.802 147 W N 0.930 122.280 121.300 0.083 0.000 2.554 147 W HA 0.414 5.074 4.660 0.000 0.000 0.324 147 W C -1.845 174.688 176.519 0.023 0.000 1.018 147 W CA -0.587 56.776 57.345 0.030 0.000 1.243 147 W CB 2.101 31.521 29.460 -0.067 0.000 1.345 147 W HN -0.489 nan 8.180 nan 0.000 0.441 148 V N 5.934 125.521 119.914 -0.544 0.000 2.334 148 V HA 0.111 4.232 4.120 0.000 0.000 0.281 148 V C -0.174 175.600 176.094 -0.533 0.000 1.016 148 V CA -0.492 61.582 62.300 -0.376 0.000 0.832 148 V CB 1.414 33.099 31.823 -0.229 0.000 0.999 148 V HN 0.465 nan 8.190 nan 0.000 0.439 149 Q N 4.488 124.188 119.800 -0.166 0.000 2.400 149 Q HA 0.489 4.829 4.340 0.000 0.000 0.255 149 Q C -0.995 175.089 176.000 0.139 0.000 1.008 149 Q CA -0.145 55.688 55.803 0.050 0.000 0.841 149 Q CB 1.578 30.535 28.738 0.366 0.000 1.220 149 Q HN 0.583 nan 8.270 nan 0.000 0.474 150 V N 6.772 126.705 119.914 0.032 0.000 2.465 150 V HA 0.630 4.751 4.120 0.000 0.000 0.279 150 V C -0.192 175.938 176.094 0.060 0.000 1.045 150 V CA -0.148 62.125 62.300 -0.045 0.000 0.938 150 V CB -0.032 31.645 31.823 -0.244 0.000 0.986 150 V HN 0.748 nan 8.190 nan 0.000 0.467 151 F N 1.740 121.603 119.950 -0.145 0.000 2.831 151 F HA 0.852 5.379 4.527 0.000 0.000 0.318 151 F C -0.895 174.876 175.800 -0.049 0.000 1.174 151 F CA -1.065 56.840 58.000 -0.159 0.000 0.918 151 F CB 1.878 40.760 39.000 -0.197 0.000 1.364 151 F HN 0.481 nan 8.300 nan 0.000 0.475 152 E N 0.896 121.230 120.200 0.223 0.000 2.363 152 E HA 0.337 4.688 4.350 0.000 0.000 0.281 152 E C -2.137 174.595 176.600 0.221 0.000 0.953 152 E CA -0.902 55.594 56.400 0.160 0.000 0.778 152 E CB 1.843 31.746 29.700 0.338 0.000 1.220 152 E HN 0.718 nan 8.360 nan 0.000 0.431 153 N N 3.601 122.371 118.700 0.116 0.000 2.479 153 N HA 0.224 4.964 4.740 0.000 0.000 0.261 153 N C -1.227 174.238 175.510 -0.074 0.000 0.979 153 N CA -0.445 52.628 53.050 0.038 0.000 0.930 153 N CB 1.764 40.281 38.487 0.051 0.000 1.172 153 N HN 0.372 nan 8.380 nan 0.000 0.499 154 K N 1.633 121.892 120.400 -0.235 0.000 2.274 154 K HA 0.585 4.905 4.320 0.000 0.000 0.262 154 K C -0.075 176.353 176.600 -0.287 0.000 0.961 154 K CA -0.303 55.783 56.287 -0.335 0.000 0.833 154 K CB 0.848 32.908 32.500 -0.734 0.000 1.102 154 K HN 0.622 nan 8.250 nan 0.000 0.436 155 G N 2.185 110.881 108.800 -0.175 0.000 2.719 155 G HA2 -0.134 3.827 3.960 0.000 0.000 0.686 155 G HA3 -0.134 3.827 3.960 0.000 0.000 0.686 155 G C 0.474 175.314 174.900 -0.101 0.000 1.201 155 G CA -0.351 44.668 45.100 -0.135 0.000 0.768 155 G HN 0.763 nan 8.290 nan 0.000 0.629 156 A N 1.085 123.864 122.820 -0.069 0.000 1.940 156 A HA 0.249 4.569 4.320 0.000 0.000 0.219 156 A C 2.936 180.484 177.584 -0.060 0.000 1.176 156 A CA 3.224 55.233 52.037 -0.046 0.000 0.631 156 A CB -0.761 18.224 19.000 -0.024 0.000 0.814 156 A HN 2.556 nan 8.150 nan 0.000 0.446 157 A N -1.322 121.445 122.820 -0.089 0.000 2.125 157 A HA -0.011 4.309 4.320 0.000 0.000 0.219 157 A C 1.673 179.178 177.584 -0.133 0.000 1.156 157 A CA 1.542 53.511 52.037 -0.113 0.000 0.671 157 A CB -0.343 18.567 19.000 -0.150 0.000 0.794 157 A HN 0.428 nan 8.150 nan 0.000 0.459 158 M N -1.162 118.356 119.600 -0.136 0.000 2.549 158 M HA 0.231 4.711 4.480 0.000 0.000 0.273 158 M C 1.241 177.492 176.300 -0.081 0.000 1.213 158 M CA 0.553 55.770 55.300 -0.138 0.000 0.976 158 M CB -0.665 31.826 32.600 -0.182 0.000 1.457 158 M HN 0.655 nan 8.290 nan 0.000 0.485 159 G N 1.552 110.320 108.800 -0.052 0.000 2.155 159 G HA2 -0.294 3.667 3.960 0.000 0.000 0.257 159 G HA3 -0.294 3.667 3.960 0.000 0.000 0.257 159 G C 0.403 175.307 174.900 0.005 0.000 0.983 159 G CA 0.377 45.467 45.100 -0.016 0.000 0.676 159 G HN 0.733 nan 8.290 nan 0.000 0.528 160 C N 1.062 120.357 119.300 -0.009 0.000 2.657 160 C HA 0.689 5.150 4.460 0.000 0.000 0.420 160 C C 1.875 176.881 174.990 0.027 0.000 1.323 160 C CA 0.644 59.667 59.018 0.009 0.000 1.894 160 C CB 0.974 28.703 27.740 -0.018 0.000 2.681 160 C HN 1.293 nan 8.230 nan 0.000 0.613 161 S N 1.848 117.580 115.700 0.053 0.000 2.539 161 S HA 0.210 4.680 4.470 0.000 0.000 0.221 161 S C 0.106 174.758 174.600 0.087 0.000 0.987 161 S CA -0.188 58.051 58.200 0.065 0.000 0.929 161 S CB -0.392 62.853 63.200 0.075 0.000 0.832 161 S HN 0.957 nan 8.310 nan 0.000 0.492 162 N N 1.418 120.171 118.700 0.089 0.000 2.425 162 N HA 0.329 5.070 4.740 0.000 0.000 0.289 162 N C -2.699 172.864 175.510 0.089 0.000 1.074 162 N CA -1.307 51.814 53.050 0.119 0.000 0.905 162 N CB 2.363 40.958 38.487 0.179 0.000 1.586 162 N HN -0.078 nan 8.380 nan 0.000 0.490 163 P HA 0.001 nan 4.420 nan 0.000 0.233 163 P C 0.076 177.318 177.300 -0.097 0.000 1.167 163 P CA 0.486 63.585 63.100 -0.002 0.000 0.770 163 P CB 0.200 31.904 31.700 0.006 0.000 0.837 164 H N 2.156 121.202 119.070 -0.041 0.000 2.815 164 H HA 0.163 4.720 4.556 0.000 0.000 0.350 164 H C -1.922 173.364 175.328 -0.069 0.000 1.080 164 H CA -0.954 55.058 56.048 -0.060 0.000 1.433 164 H CB 0.189 30.046 29.762 0.159 0.000 1.432 164 H HN -0.042 nan 8.280 nan 0.000 0.592 165 P HA 0.237 nan 4.420 nan 0.000 0.271 165 P C -0.403 176.805 177.300 -0.154 0.000 1.226 165 P CA 0.214 63.298 63.100 -0.027 0.000 0.765 165 P CB 1.147 32.901 31.700 0.089 0.000 0.835 166 G N 1.127 109.573 108.800 -0.590 0.000 2.349 166 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 166 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 166 G C -1.198 173.145 174.900 -0.930 0.000 1.380 166 G CA -0.114 44.179 45.100 -1.345 0.000 0.811 166 G HN 0.648 nan 8.290 nan 0.000 0.519 167 G N -1.764 106.595 108.800 -0.735 0.000 3.222 167 G HA2 0.745 4.705 3.960 0.000 0.000 0.263 167 G HA3 0.745 4.705 3.960 0.000 0.000 0.263 167 G C -1.117 173.553 174.900 -0.382 0.000 1.312 167 G CA -0.392 44.527 45.100 -0.301 0.000 0.934 167 G HN 0.660 nan 8.290 nan 0.000 0.577 168 Q N -1.410 118.046 119.800 -0.573 0.000 2.511 168 Q HA 0.548 4.888 4.340 0.000 0.000 0.289 168 Q C -1.789 173.861 176.000 -0.585 0.000 1.021 168 Q CA -0.666 54.747 55.803 -0.649 0.000 0.785 168 Q CB 2.943 31.025 28.738 -1.093 0.000 1.472 168 Q HN 0.396 nan 8.270 nan 0.000 0.411 169 I N 0.454 120.895 120.570 -0.216 0.000 2.500 169 I HA 0.366 4.537 4.170 0.000 0.000 0.286 169 I C -1.487 174.801 176.117 0.285 0.000 1.063 169 I CA -0.289 60.999 61.300 -0.020 0.000 1.062 169 I CB 1.121 39.101 38.000 -0.033 0.000 1.223 169 I HN 0.338 nan 8.210 nan 0.000 0.435 170 W N 5.181 126.517 121.300 0.061 0.000 2.475 170 W HA 0.822 5.483 4.660 0.000 0.000 0.317 170 W C -0.053 176.429 176.519 -0.062 0.000 1.046 170 W CA -1.422 55.948 57.345 0.041 0.000 1.215 170 W CB 1.784 31.347 29.460 0.172 0.000 1.335 170 W HN 0.515 nan 8.180 nan 0.000 0.471 171 A N 4.148 126.942 122.820 -0.044 0.000 2.325 171 A HA 0.795 5.116 4.320 0.000 0.000 0.333 171 A C -0.452 176.875 177.584 -0.428 0.000 1.155 171 A CA -0.636 51.225 52.037 -0.293 0.000 0.814 171 A CB 0.756 19.412 19.000 -0.573 0.000 1.206 171 A HN 0.567 nan 8.150 nan 0.000 0.482 172 N N 0.310 118.805 118.700 -0.342 0.000 2.225 172 N HA 0.298 5.038 4.740 0.000 0.000 0.298 172 N C 0.544 175.960 175.510 -0.155 0.000 1.076 172 N CA -0.046 52.731 53.050 -0.454 0.000 0.792 172 N CB 1.942 39.855 38.487 -0.957 0.000 1.498 172 N HN 0.601 nan 8.380 nan 0.000 0.474 173 S N -0.469 115.282 115.700 0.085 0.000 2.607 173 S HA 0.093 4.563 4.470 0.000 0.000 0.224 173 S C 0.374 175.155 174.600 0.301 0.000 0.969 173 S CA 0.303 58.711 58.200 0.346 0.000 0.927 173 S CB -0.742 62.696 63.200 0.397 0.000 0.772 173 S HN 0.520 nan 8.310 nan 0.000 0.533 174 F N -0.943 119.120 119.950 0.188 0.000 2.664 174 F HA 0.717 5.244 4.527 0.001 0.000 0.329 174 F C -0.880 175.005 175.800 0.141 0.000 1.090 174 F CA -2.055 56.028 58.000 0.138 0.000 0.978 174 F CB 0.755 39.806 39.000 0.085 0.000 1.378 174 F HN -0.240 nan 8.300 nan 0.000 0.495 175 L N 3.589 124.951 121.223 0.232 0.000 2.261 175 L HA 0.398 4.738 4.340 0.000 0.000 0.289 175 L C -2.163 174.749 176.870 0.070 0.000 1.059 175 L CA -1.744 53.105 54.840 0.014 0.000 0.816 175 L CB 0.908 42.967 42.059 -0.001 0.000 1.191 175 L HN 0.395 nan 8.230 nan 0.000 0.431 176 P HA 0.096 nan 4.420 nan 0.000 0.272 176 P C 0.289 177.542 177.300 -0.078 0.000 1.240 176 P CA -0.401 62.741 63.100 0.071 0.000 0.791 176 P CB 0.798 32.497 31.700 -0.001 0.000 0.978 177 N N 1.078 119.771 118.700 -0.012 0.000 2.100 177 N HA -0.236 4.504 4.740 0.000 0.000 0.199 177 N C 1.464 176.907 175.510 -0.112 0.000 1.017 177 N CA 1.730 54.751 53.050 -0.049 0.000 0.890 177 N CB -0.760 37.710 38.487 -0.029 0.000 1.080 177 N HN 0.521 nan 8.380 nan 0.000 0.525 178 E N 0.632 120.752 120.200 -0.133 0.000 2.118 178 E HA -0.121 4.229 4.350 0.000 0.000 0.195 178 E C 1.936 178.362 176.600 -0.289 0.000 0.992 178 E CA 1.097 57.400 56.400 -0.162 0.000 0.804 178 E CB -0.402 29.248 29.700 -0.084 0.000 0.741 178 E HN 0.448 nan 8.360 nan 0.000 0.458 179 A N 1.647 124.162 122.820 -0.508 0.000 1.873 179 A HA -0.184 4.136 4.320 0.000 0.000 0.215 179 A C 2.175 179.592 177.584 -0.277 0.000 1.186 179 A CA 1.526 53.122 52.037 -0.736 0.000 0.616 179 A CB -0.350 17.615 19.000 -1.724 0.000 0.823 179 A HN 0.139 nan 8.150 nan 0.000 0.442 180 E N 0.269 120.345 120.200 -0.207 0.000 2.110 180 E HA -0.214 4.136 4.350 0.000 0.000 0.193 180 E C 2.188 178.765 176.600 -0.039 0.000 0.988 180 E CA 1.310 57.673 56.400 -0.061 0.000 0.804 180 E CB -0.258 29.418 29.700 -0.039 0.000 0.745 180 E HN 0.615 nan 8.360 nan 0.000 0.458 181 R N 0.374 120.827 120.500 -0.078 0.000 2.062 181 R HA -0.089 4.251 4.340 0.000 0.000 0.231 181 R C 2.389 178.634 176.300 -0.092 0.000 1.136 181 R CA 1.632 57.686 56.100 -0.077 0.000 0.948 181 R CB -0.055 30.190 30.300 -0.092 0.000 0.845 181 R HN 0.152 nan 8.270 nan 0.000 0.430 182 E N 0.157 120.295 120.200 -0.104 0.000 2.085 182 E HA -0.251 4.100 4.350 0.000 0.000 0.194 182 E C 1.619 178.104 176.600 -0.192 0.000 0.994 182 E CA 1.687 57.995 56.400 -0.153 0.000 0.801 182 E CB -0.173 29.465 29.700 -0.102 0.000 0.743 182 E HN 0.428 nan 8.360 nan 0.000 0.453 183 D N 0.655 121.082 120.400 0.046 0.000 2.092 183 D HA -0.211 4.429 4.640 0.000 0.000 0.193 183 D C 2.089 178.403 176.300 0.025 0.000 0.994 183 D CA 1.533 55.661 54.000 0.212 0.000 0.828 183 D CB -0.005 41.070 40.800 0.458 0.000 0.963 183 D HN -0.020 nan 8.370 nan 0.000 0.450 184 R N -0.274 120.220 120.500 -0.010 0.000 2.073 184 R HA -0.081 4.259 4.340 0.000 0.000 0.234 184 R C 2.493 178.745 176.300 -0.080 0.000 1.134 184 R CA 1.184 57.253 56.100 -0.053 0.000 0.952 184 R CB -0.340 29.942 30.300 -0.029 0.000 0.850 184 R HN 0.276 nan 8.270 nan 0.000 0.433 185 L N 0.477 121.646 121.223 -0.090 0.000 2.046 185 L HA -0.201 4.140 4.340 0.000 0.000 0.208 185 L C 2.686 179.510 176.870 -0.077 0.000 1.077 185 L CA 1.555 56.343 54.840 -0.087 0.000 0.747 185 L CB -0.472 41.514 42.059 -0.122 0.000 0.896 185 L HN 0.345 nan 8.230 nan 0.000 0.432 186 Q N -0.053 119.657 119.800 -0.150 0.000 2.079 186 Q HA -0.247 4.094 4.340 0.000 0.000 0.200 186 Q C 2.237 178.260 176.000 0.038 0.000 0.974 186 Q CA 1.517 57.252 55.803 -0.113 0.000 0.840 186 Q CB -0.078 28.475 28.738 -0.308 0.000 0.898 186 Q HN 0.356 nan 8.270 nan 0.000 0.430 187 K N 1.163 121.468 120.400 -0.159 0.000 2.057 187 K HA -0.212 4.108 4.320 0.000 0.000 0.207 187 K C 1.710 178.314 176.600 0.006 0.000 1.049 187 K CA 1.522 57.625 56.287 -0.306 0.000 0.931 187 K CB 0.118 32.259 32.500 -0.597 0.000 0.714 187 K HN 0.158 nan 8.250 nan 0.000 0.440 188 E N -0.685 119.519 120.200 0.006 0.000 2.077 188 E HA -0.230 4.121 4.350 0.000 0.000 0.193 188 E C 1.861 178.524 176.600 0.104 0.000 0.989 188 E CA 1.379 57.805 56.400 0.044 0.000 0.800 188 E CB -0.231 29.482 29.700 0.022 0.000 0.746 188 E HN 0.373 nan 8.360 nan 0.000 0.452 189 Y N 0.422 120.729 120.300 0.011 0.000 2.165 189 Y HA -0.287 4.264 4.550 0.000 0.000 0.286 189 Y C 1.979 177.902 175.900 0.039 0.000 1.155 189 Y CA 1.518 59.628 58.100 0.016 0.000 1.164 189 Y CB -0.408 38.057 38.460 0.008 0.000 0.978 189 Y HN 0.036 nan 8.280 nan 0.000 0.513 190 F N 0.530 120.641 119.950 0.268 0.000 2.095 190 F HA -0.185 4.342 4.527 0.000 0.000 0.298 190 F C 2.437 178.267 175.800 0.051 0.000 1.104 190 F CA 1.849 59.959 58.000 0.184 0.000 1.232 190 F CB -0.985 38.132 39.000 0.195 0.000 0.987 190 F HN 0.097 nan 8.300 nan 0.000 0.475 191 A N -0.625 122.255 122.820 0.101 0.000 1.940 191 A HA -0.212 4.108 4.320 0.000 0.000 0.219 191 A C 2.205 179.703 177.584 -0.142 0.000 1.176 191 A CA 2.005 54.035 52.037 -0.013 0.000 0.631 191 A CB -0.773 18.255 19.000 0.045 0.000 0.814 191 A HN 0.564 nan 8.150 nan 0.000 0.446 192 E N -1.054 119.048 120.200 -0.162 0.000 2.042 192 E HA -0.096 4.255 4.350 0.000 0.000 0.189 192 E C 2.124 178.543 176.600 -0.301 0.000 0.974 192 E CA 0.758 57.033 56.400 -0.208 0.000 0.806 192 E CB -0.033 29.543 29.700 -0.207 0.000 0.769 192 E HN 0.558 nan 8.360 nan 0.000 0.451 193 Q N 0.166 119.698 119.800 -0.446 0.000 2.378 193 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 193 Q C 0.341 176.120 176.000 -0.367 0.000 0.954 193 Q CA 0.498 56.021 55.803 -0.466 0.000 0.901 193 Q CB 0.420 28.644 28.738 -0.857 0.000 0.981 193 Q HN 0.076 nan 8.270 nan 0.000 0.483 194 K N -0.007 120.073 120.400 -0.533 0.000 3.281 194 K HA -0.119 4.201 4.320 0.000 0.000 0.295 194 K C -0.258 175.999 176.600 -0.572 0.000 1.233 194 K CA 0.840 56.717 56.287 -0.683 0.000 0.866 194 K CB -2.010 30.276 32.500 -0.357 0.000 1.265 194 K HN 0.293 nan 8.250 nan 0.000 0.482 195 S N -0.539 114.953 115.700 -0.346 0.000 2.550 195 S HA 0.620 5.091 4.470 0.000 0.000 0.270 195 S C -2.973 171.910 174.600 0.472 0.000 1.145 195 S CA -1.240 57.033 58.200 0.122 0.000 0.852 195 S CB 2.126 65.384 63.200 0.097 0.000 1.119 195 S HN -0.165 nan 8.310 nan 0.000 0.465 196 P HA 0.180 nan 4.420 nan 0.000 0.276 196 P C 1.036 178.337 177.300 0.002 0.000 1.253 196 P CA -0.210 63.009 63.100 0.199 0.000 0.766 196 P CB 0.353 31.975 31.700 -0.130 0.000 0.845 197 M N 4.504 123.903 119.600 -0.335 0.000 2.147 197 M HA -0.244 4.236 4.480 0.000 0.000 0.253 197 M C 0.972 177.060 176.300 -0.355 0.000 1.075 197 M CA 2.269 56.972 55.300 -0.994 0.000 1.085 197 M CB -0.546 31.491 32.600 -0.937 0.000 1.305 197 M HN 0.244 nan 8.290 nan 0.000 0.409 198 L N -0.880 120.239 121.223 -0.174 0.000 2.291 198 L HA -0.115 4.226 4.340 0.000 0.000 0.214 198 L C 2.269 179.188 176.870 0.082 0.000 1.120 198 L CA 0.274 55.125 54.840 0.017 0.000 0.799 198 L CB -0.603 41.466 42.059 0.016 0.000 0.925 198 L HN 0.237 nan 8.230 nan 0.000 0.446 199 V N -0.149 119.777 119.914 0.020 0.000 2.379 199 V HA -0.228 3.893 4.120 0.000 0.000 0.245 199 V C 2.059 178.177 176.094 0.041 0.000 1.044 199 V CA 1.723 64.034 62.300 0.019 0.000 1.036 199 V CB -0.330 31.456 31.823 -0.060 0.000 0.664 199 V HN 0.394 nan 8.190 nan 0.000 0.453 200 D N -1.063 119.376 120.400 0.066 0.000 2.144 200 D HA -0.180 4.460 4.640 0.000 0.000 0.200 200 D C 1.894 178.263 176.300 0.114 0.000 0.978 200 D CA 1.259 55.320 54.000 0.103 0.000 0.833 200 D CB -0.245 40.668 40.800 0.189 0.000 0.961 200 D HN 0.548 nan 8.370 nan 0.000 0.470 201 Y N 1.582 121.890 120.300 0.013 0.000 2.145 201 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 201 Y C 2.229 178.141 175.900 0.020 0.000 1.145 201 Y CA 1.020 59.143 58.100 0.039 0.000 1.148 201 Y CB -0.504 38.014 38.460 0.096 0.000 0.981 201 Y HN -0.216 nan 8.280 nan 0.000 0.507 202 V N 0.851 120.706 119.914 -0.099 0.000 2.332 202 V HA -0.378 3.742 4.120 0.000 0.000 0.248 202 V C 2.492 178.490 176.094 -0.160 0.000 1.055 202 V CA 2.417 64.615 62.300 -0.171 0.000 1.038 202 V CB -0.712 31.082 31.823 -0.048 0.000 0.651 202 V HN 0.558 nan 8.190 nan 0.000 0.450 203 Q N -0.398 119.351 119.800 -0.086 0.000 2.030 203 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 203 Q C 2.516 178.461 176.000 -0.092 0.000 0.986 203 Q CA 1.925 57.689 55.803 -0.065 0.000 0.843 203 Q CB -0.114 28.612 28.738 -0.021 0.000 0.904 203 Q HN 0.545 nan 8.270 nan 0.000 0.420 204 R N -0.066 120.371 120.500 -0.105 0.000 2.091 204 R HA -0.135 4.205 4.340 0.000 0.000 0.238 204 R C 2.183 178.380 176.300 -0.171 0.000 1.136 204 R CA 1.371 57.407 56.100 -0.107 0.000 0.959 204 R CB -0.182 30.073 30.300 -0.075 0.000 0.856 204 R HN 0.357 nan 8.270 nan 0.000 0.437 205 E N 0.871 120.883 120.200 -0.313 0.000 2.106 205 E HA -0.134 4.216 4.350 0.000 0.000 0.192 205 E C 2.189 178.688 176.600 -0.170 0.000 0.984 205 E CA 0.785 57.005 56.400 -0.299 0.000 0.806 205 E CB -0.165 29.248 29.700 -0.479 0.000 0.750 205 E HN 0.344 nan 8.360 nan 0.000 0.458 206 L N 0.435 121.571 121.223 -0.146 0.000 2.046 206 L HA -0.170 4.170 4.340 0.000 0.000 0.208 206 L C 2.455 179.282 176.870 -0.070 0.000 1.077 206 L CA 1.244 56.029 54.840 -0.093 0.000 0.747 206 L CB -0.429 41.585 42.059 -0.075 0.000 0.896 206 L HN 0.067 nan 8.230 nan 0.000 0.432 207 A N -1.059 121.720 122.820 -0.068 0.000 2.066 207 A HA -0.200 4.120 4.320 0.000 0.000 0.218 207 A C 1.943 179.502 177.584 -0.042 0.000 1.157 207 A CA 1.666 53.675 52.037 -0.047 0.000 0.670 207 A CB -0.301 18.677 19.000 -0.037 0.000 0.804 207 A HN 0.439 nan 8.150 nan 0.000 0.453 208 D N -1.940 118.428 120.400 -0.053 0.000 2.278 208 D HA 0.203 4.843 4.640 0.000 0.000 0.228 208 D C 1.650 177.929 176.300 -0.035 0.000 1.020 208 D CA 2.205 56.182 54.000 -0.039 0.000 0.922 208 D CB 0.002 40.778 40.800 -0.039 0.000 1.051 208 D HN 0.545 nan 8.370 nan 0.000 0.452 209 G N -0.349 108.422 108.800 -0.047 0.000 2.234 209 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 209 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 209 G C 1.385 176.268 174.900 -0.028 0.000 0.997 209 G CA 0.931 46.007 45.100 -0.040 0.000 0.623 209 G HN 0.371 nan 8.290 nan 0.000 0.514 210 S N -0.067 115.625 115.700 -0.014 0.000 2.419 210 S HA -0.053 4.418 4.470 0.000 0.000 0.235 210 S C 1.904 176.505 174.600 0.002 0.000 1.019 210 S CA 1.577 59.778 58.200 0.002 0.000 0.982 210 S CB -0.124 63.090 63.200 0.023 0.000 0.789 210 S HN 0.617 nan 8.310 nan 0.000 0.490 211 R N 0.476 120.972 120.500 -0.007 0.000 2.472 211 R HA 0.183 4.523 4.340 0.000 0.000 0.279 211 R C -0.304 175.976 176.300 -0.033 0.000 0.953 211 R CA -0.019 56.076 56.100 -0.009 0.000 1.088 211 R CB 0.531 30.836 30.300 0.008 0.000 1.197 211 R HN 0.146 nan 8.270 nan 0.000 0.536 212 T N 0.171 114.698 114.554 -0.045 0.000 2.901 212 T HA 0.078 4.429 4.350 0.000 0.000 0.301 212 T C 1.087 175.751 174.700 -0.061 0.000 1.012 212 T CA 0.018 62.084 62.100 -0.057 0.000 1.135 212 T CB 2.017 70.850 68.868 -0.058 0.000 0.936 212 T HN -0.149 nan 8.240 nan 0.000 0.539 213 V N 2.855 122.720 119.914 -0.081 0.000 3.137 213 V HA 0.223 4.343 4.120 0.000 0.000 0.236 213 V C 0.094 176.111 176.094 -0.128 0.000 1.260 213 V CA 0.168 62.399 62.300 -0.116 0.000 1.244 213 V CB 0.896 32.626 31.823 -0.155 0.000 1.016 213 V HN 0.617 nan 8.190 nan 0.000 0.477 214 V N 0.889 120.737 119.914 -0.110 0.000 2.686 214 V HA 0.534 4.654 4.120 0.000 0.000 0.306 214 V C -1.048 175.028 176.094 -0.030 0.000 1.065 214 V CA -0.536 61.711 62.300 -0.088 0.000 0.894 214 V CB 2.210 33.962 31.823 -0.119 0.000 1.004 214 V HN 0.431 nan 8.190 nan 0.000 0.424 215 E N 2.726 122.917 120.200 -0.015 0.000 2.265 215 E HA 0.641 4.991 4.350 0.000 0.000 0.262 215 E C -0.667 175.949 176.600 0.027 0.000 0.889 215 E CA -0.321 56.086 56.400 0.012 0.000 0.789 215 E CB 2.034 31.727 29.700 -0.012 0.000 1.221 215 E HN 0.893 nan 8.360 nan 0.000 0.414 216 T N -0.040 114.561 114.554 0.078 0.000 2.807 216 T HA 0.277 4.627 4.350 0.000 0.000 0.277 216 T C 1.075 175.797 174.700 0.038 0.000 1.006 216 T CA -0.567 61.581 62.100 0.080 0.000 1.006 216 T CB 1.340 70.300 68.868 0.153 0.000 1.274 216 T HN 0.515 nan 8.240 nan 0.000 0.569 217 E N -0.371 119.819 120.200 -0.017 0.000 2.085 217 E HA -0.229 4.121 4.350 0.000 0.000 0.194 217 E C 1.286 177.700 176.600 -0.310 0.000 0.994 217 E CA 1.450 57.723 56.400 -0.211 0.000 0.801 217 E CB -0.065 29.386 29.700 -0.415 0.000 0.743 217 E HN 0.684 nan 8.360 nan 0.000 0.453 218 H N -2.747 116.386 119.070 0.105 0.000 2.755 218 H HA 0.142 4.699 4.556 0.000 0.000 0.273 218 H C -0.552 174.571 175.328 -0.342 0.000 1.055 218 H CA 0.069 56.072 56.048 -0.074 0.000 1.191 218 H CB 0.266 30.003 29.762 -0.041 0.000 1.536 218 H HN 0.090 nan 8.280 nan 0.000 0.529 219 W N 0.770 122.147 121.300 0.129 0.000 2.950 219 W HA 0.476 5.137 4.660 0.000 0.000 0.340 219 W C -1.027 175.517 176.519 0.042 0.000 1.139 219 W CA -0.809 56.599 57.345 0.104 0.000 1.188 219 W CB 1.545 31.075 29.460 0.117 0.000 1.426 219 W HN -0.211 nan 8.180 nan 0.000 0.531 220 L N 2.497 123.886 121.223 0.277 0.000 2.410 220 L HA 0.887 5.228 4.340 0.000 0.000 0.270 220 L C -0.923 176.032 176.870 0.141 0.000 0.983 220 L CA -0.833 54.089 54.840 0.137 0.000 0.822 220 L CB 1.616 43.700 42.059 0.042 0.000 1.285 220 L HN 0.493 nan 8.230 nan 0.000 0.409 221 A N 5.348 128.196 122.820 0.047 0.000 2.311 221 A HA 0.763 5.083 4.320 0.000 0.000 0.306 221 A C -0.917 176.637 177.584 -0.050 0.000 1.189 221 A CA -0.207 51.820 52.037 -0.016 0.000 0.791 221 A CB 0.979 19.898 19.000 -0.135 0.000 1.172 221 A HN 1.074 nan 8.150 nan 0.000 0.481 222 V N 0.217 120.116 119.914 -0.025 0.000 3.113 222 V HA 0.791 4.912 4.120 0.000 0.000 0.316 222 V C -0.312 175.774 176.094 -0.013 0.000 1.125 222 V CA -0.889 61.391 62.300 -0.034 0.000 1.026 222 V CB 1.719 33.517 31.823 -0.041 0.000 1.080 222 V HN 0.491 nan 8.190 nan 0.000 0.444 223 V N 4.326 124.235 119.914 -0.009 0.000 2.339 223 V HA 0.327 4.447 4.120 0.000 0.000 0.261 223 V C -1.881 174.181 176.094 -0.053 0.000 1.058 223 V CA -1.409 60.899 62.300 0.014 0.000 0.897 223 V CB 0.693 32.540 31.823 0.039 0.000 1.052 223 V HN 0.929 nan 8.190 nan 0.000 0.480 224 P HA -0.128 nan 4.420 nan 0.000 0.267 224 P C 0.483 177.478 177.300 -0.509 0.000 1.201 224 P CA 0.224 63.044 63.100 -0.466 0.000 0.775 224 P CB 0.839 32.015 31.700 -0.874 0.000 0.854 225 Y N 3.179 123.057 120.300 -0.705 0.000 2.151 225 Y HA -0.185 4.366 4.550 0.000 0.000 0.284 225 Y C 1.740 177.576 175.900 -0.106 0.000 1.166 225 Y CA 1.963 59.905 58.100 -0.262 0.000 1.163 225 Y CB -0.630 37.803 38.460 -0.046 0.000 0.974 225 Y HN 0.499 nan 8.280 nan 0.000 0.511 226 W N 0.603 121.943 121.300 0.066 0.000 3.391 226 W HA 0.673 5.334 4.660 0.000 0.000 0.372 226 W C 0.463 176.979 176.519 -0.005 0.000 1.171 226 W CA -0.968 56.351 57.345 -0.044 0.000 1.862 226 W CB -1.510 27.927 29.460 -0.039 0.000 1.048 226 W HN 0.148 nan 8.180 nan 0.000 0.726 227 A N 1.202 123.987 122.820 -0.059 0.000 2.561 227 A HA 0.407 4.727 4.320 0.000 0.000 0.234 227 A C 1.429 179.093 177.584 0.133 0.000 1.055 227 A CA 0.891 52.991 52.037 0.105 0.000 0.756 227 A CB 0.439 19.469 19.000 0.051 0.000 0.986 227 A HN 0.710 nan 8.150 nan 0.000 0.505 228 A N 2.173 125.113 122.820 0.201 0.000 1.909 228 A HA 0.339 4.659 4.320 0.000 0.000 0.210 228 A C 0.428 177.978 177.584 -0.057 0.000 1.273 228 A CA 0.142 52.199 52.037 0.032 0.000 0.654 228 A CB -0.448 18.544 19.000 -0.014 0.000 0.945 228 A HN 0.834 nan 8.150 nan 0.000 0.471 229 W N 0.422 121.789 121.300 0.111 0.000 2.170 229 W HA 0.366 5.026 4.660 0.000 0.000 0.336 229 W C -1.542 175.010 176.519 0.055 0.000 1.283 229 W CA -1.588 55.816 57.345 0.098 0.000 1.224 229 W CB -0.107 29.463 29.460 0.184 0.000 1.132 229 W HN 0.168 nan 8.180 nan 0.000 0.571 230 P HA -0.266 nan 4.420 nan 0.000 0.214 230 P C 0.461 177.588 177.300 -0.288 0.000 1.164 230 P CA 2.008 65.038 63.100 -0.116 0.000 0.942 230 P CB -0.071 31.559 31.700 -0.115 0.000 0.791 231 F N -1.240 118.913 119.950 0.339 0.000 2.837 231 F HA 0.243 4.770 4.527 0.000 0.000 0.298 231 F C 1.062 177.106 175.800 0.407 0.000 1.161 231 F CA -0.765 57.442 58.000 0.346 0.000 1.353 231 F CB -0.722 38.522 39.000 0.407 0.000 0.951 231 F HN -0.091 nan 8.300 nan 0.000 0.508 232 E N 1.792 122.275 120.200 0.472 0.000 2.437 232 E HA 0.178 4.529 4.350 0.000 0.000 0.263 232 E C 0.031 176.842 176.600 0.352 0.000 1.030 232 E CA 0.207 56.887 56.400 0.465 0.000 0.934 232 E CB 0.776 30.779 29.700 0.505 0.000 0.943 232 E HN 0.295 nan 8.360 nan 0.000 0.444 233 T N 1.569 116.313 114.554 0.316 0.000 2.901 233 T HA 0.551 4.901 4.350 0.000 0.000 0.293 233 T C -0.989 173.810 174.700 0.164 0.000 1.084 233 T CA -1.061 61.138 62.100 0.165 0.000 1.008 233 T CB 1.339 70.196 68.868 -0.019 0.000 1.170 233 T HN 0.332 nan 8.240 nan 0.000 0.509 234 L N 1.772 123.060 121.223 0.107 0.000 2.372 234 L HA 0.739 5.080 4.340 0.000 0.000 0.274 234 L C -1.497 175.432 176.870 0.100 0.000 0.988 234 L CA -1.002 53.905 54.840 0.111 0.000 0.833 234 L CB 1.469 43.617 42.059 0.147 0.000 1.236 234 L HN 0.824 nan 8.230 nan 0.000 0.410 235 L N 6.189 127.478 121.223 0.109 0.000 2.265 235 L HA 0.764 5.104 4.340 0.000 0.000 0.289 235 L C -1.597 175.502 176.870 0.382 0.000 1.033 235 L CA 0.088 55.045 54.840 0.195 0.000 0.814 235 L CB 1.005 43.140 42.059 0.127 0.000 1.203 235 L HN 0.618 nan 8.230 nan 0.000 0.423 236 L N 6.371 127.858 121.223 0.440 0.000 2.393 236 L HA 0.735 5.075 4.340 0.000 0.000 0.260 236 L C -2.381 174.553 176.870 0.107 0.000 1.002 236 L CA -1.602 53.459 54.840 0.368 0.000 0.818 236 L CB 1.948 44.129 42.059 0.204 0.000 1.369 236 L HN 0.422 nan 8.230 nan 0.000 0.412 237 P HA 0.257 nan 4.420 nan 0.000 0.279 237 P C -0.391 176.708 177.300 -0.336 0.000 1.239 237 P CA -0.501 62.058 63.100 -0.902 0.000 0.789 237 P CB 0.853 32.067 31.700 -0.810 0.000 0.933 238 K N 1.192 121.413 120.400 -0.298 0.000 2.288 238 K HA 0.095 4.416 4.320 0.000 0.000 0.201 238 K C 0.980 177.540 176.600 -0.067 0.000 1.048 238 K CA 0.743 56.958 56.287 -0.121 0.000 0.956 238 K CB -0.003 32.448 32.500 -0.082 0.000 0.746 238 K HN 0.514 nan 8.250 nan 0.000 0.461 239 A N 0.796 123.566 122.820 -0.084 0.000 2.281 239 A HA 0.214 4.534 4.320 0.000 0.000 0.329 239 A C -1.041 176.576 177.584 0.054 0.000 1.122 239 A CA -0.596 51.439 52.037 -0.003 0.000 0.850 239 A CB 0.310 19.309 19.000 -0.001 0.000 1.207 239 A HN 0.299 nan 8.150 nan 0.000 0.495 240 H N 0.613 119.671 119.070 -0.020 0.000 2.955 240 H HA 0.424 4.980 4.556 0.000 0.000 0.290 240 H C -1.214 174.107 175.328 -0.012 0.000 1.047 240 H CA 0.133 56.183 56.048 0.002 0.000 1.484 240 H CB 0.243 30.022 29.762 0.028 0.000 1.501 240 H HN 0.281 nan 8.280 nan 0.000 0.521 241 V N 7.887 127.744 119.914 -0.095 0.000 2.623 241 V HA 0.017 4.137 4.120 0.000 0.000 0.304 241 V C 0.900 176.914 176.094 -0.134 0.000 1.054 241 V CA -0.661 61.535 62.300 -0.174 0.000 0.882 241 V CB 1.908 33.684 31.823 -0.080 0.000 1.002 241 V HN 0.809 nan 8.190 nan 0.000 0.424 242 L N 2.715 123.810 121.223 -0.214 0.000 2.044 242 L HA 0.190 4.531 4.340 0.000 0.000 0.205 242 L C 1.070 177.856 176.870 -0.140 0.000 1.075 242 L CA 1.397 56.148 54.840 -0.148 0.000 0.747 242 L CB -0.042 41.882 42.059 -0.225 0.000 0.903 242 L HN 0.602 nan 8.230 nan 0.000 0.435 243 R N -1.589 118.808 120.500 -0.170 0.000 2.855 243 R HA 0.274 4.615 4.340 0.000 0.000 0.266 243 R C 0.722 176.951 176.300 -0.120 0.000 1.034 243 R CA -0.695 55.292 56.100 -0.187 0.000 0.944 243 R CB 1.962 32.078 30.300 -0.306 0.000 1.219 243 R HN -0.133 nan 8.270 nan 0.000 0.474 244 I N 1.150 121.633 120.570 -0.144 0.000 2.335 244 I HA -0.254 3.916 4.170 0.000 0.000 0.251 244 I C 1.794 177.850 176.117 -0.102 0.000 1.129 244 I CA 1.901 63.096 61.300 -0.175 0.000 1.402 244 I CB 0.114 37.889 38.000 -0.376 0.000 1.069 244 I HN 0.788 nan 8.210 nan 0.000 0.424 245 T N -2.928 111.580 114.554 -0.076 0.000 3.072 245 T HA -0.057 4.293 4.350 0.000 0.000 0.266 245 T C 1.090 175.762 174.700 -0.045 0.000 1.127 245 T CA 0.773 62.851 62.100 -0.036 0.000 1.107 245 T CB -0.309 68.570 68.868 0.019 0.000 0.910 245 T HN 0.308 nan 8.240 nan 0.000 0.513 246 D N 0.741 121.101 120.400 -0.067 0.000 2.349 246 D HA 0.241 4.881 4.640 0.000 0.000 0.214 246 D C 0.592 176.859 176.300 -0.055 0.000 1.063 246 D CA -0.121 53.838 54.000 -0.069 0.000 0.847 246 D CB 0.082 40.822 40.800 -0.100 0.000 0.933 246 D HN 0.415 nan 8.370 nan 0.000 0.513 247 L N 1.931 123.134 121.223 -0.035 0.000 2.485 247 L HA 0.053 4.393 4.340 0.000 0.000 0.275 247 L C 1.388 178.240 176.870 -0.030 0.000 1.207 247 L CA 0.062 54.894 54.840 -0.014 0.000 0.855 247 L CB 0.452 42.538 42.059 0.045 0.000 1.114 247 L HN 0.029 nan 8.230 nan 0.000 0.485 248 T N -2.022 112.501 114.554 -0.052 0.000 2.788 248 T HA 0.063 4.413 4.350 0.000 0.000 0.287 248 T C 0.763 175.437 174.700 -0.044 0.000 1.007 248 T CA -0.793 61.274 62.100 -0.055 0.000 1.005 248 T CB 0.937 69.757 68.868 -0.081 0.000 1.012 248 T HN 0.510 nan 8.240 nan 0.000 0.530 249 D N 0.734 121.114 120.400 -0.034 0.000 2.144 249 D HA -0.026 4.614 4.640 0.000 0.000 0.199 249 D C 2.287 178.575 176.300 -0.019 0.000 0.984 249 D CA 1.614 55.601 54.000 -0.022 0.000 0.834 249 D CB -0.772 40.019 40.800 -0.015 0.000 0.955 249 D HN 0.724 nan 8.370 nan 0.000 0.465 250 A N 0.721 123.516 122.820 -0.042 0.000 1.873 250 A HA -0.216 4.104 4.320 0.000 0.000 0.215 250 A C 2.133 179.667 177.584 -0.083 0.000 1.186 250 A CA 1.386 53.401 52.037 -0.036 0.000 0.616 250 A CB -0.662 18.313 19.000 -0.040 0.000 0.823 250 A HN 0.180 nan 8.150 nan 0.000 0.442 251 Q N -0.838 118.826 119.800 -0.227 0.000 2.096 251 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 251 Q C 2.329 178.473 176.000 0.240 0.000 0.982 251 Q CA 1.794 57.561 55.803 -0.061 0.000 0.850 251 Q CB -0.246 28.464 28.738 -0.048 0.000 0.901 251 Q HN 0.694 nan 8.270 nan 0.000 0.422 252 R N 0.545 121.103 120.500 0.096 0.000 2.080 252 R HA -0.162 4.178 4.340 0.000 0.000 0.236 252 R C 2.280 178.595 176.300 0.026 0.000 1.137 252 R CA 1.953 58.090 56.100 0.061 0.000 0.943 252 R CB -0.142 30.160 30.300 0.005 0.000 0.846 252 R HN 0.310 nan 8.270 nan 0.000 0.431 253 S N -0.115 115.602 115.700 0.030 0.000 2.428 253 S HA -0.118 4.352 4.470 0.000 0.000 0.230 253 S C 1.467 176.091 174.600 0.040 0.000 1.014 253 S CA 1.274 59.482 58.200 0.014 0.000 0.957 253 S CB -0.221 62.988 63.200 0.016 0.000 0.784 253 S HN 0.389 nan 8.310 nan 0.000 0.499 254 D N 1.395 121.876 120.400 0.136 0.000 2.144 254 D HA -0.041 4.599 4.640 0.000 0.000 0.200 254 D C 1.787 178.096 176.300 0.015 0.000 0.978 254 D CA 0.557 54.686 54.000 0.215 0.000 0.833 254 D CB -0.317 40.795 40.800 0.520 0.000 0.961 254 D HN 0.291 nan 8.370 nan 0.000 0.470 255 L N 0.565 121.697 121.223 -0.151 0.000 2.012 255 L HA -0.051 4.290 4.340 0.000 0.000 0.210 255 L C 2.120 178.782 176.870 -0.346 0.000 1.073 255 L CA 2.212 56.640 54.840 -0.687 0.000 0.748 255 L CB -1.130 40.544 42.059 -0.643 0.000 0.891 255 L HN 0.042 nan 8.230 nan 0.000 0.431 256 A N -0.442 122.268 122.820 -0.183 0.000 1.892 256 A HA -0.248 4.072 4.320 0.000 0.000 0.218 256 A C 2.279 179.792 177.584 -0.118 0.000 1.188 256 A CA 2.182 54.133 52.037 -0.142 0.000 0.631 256 A CB -1.173 17.755 19.000 -0.119 0.000 0.822 256 A HN 0.523 nan 8.150 nan 0.000 0.447 257 L N -0.221 120.950 121.223 -0.086 0.000 1.989 257 L HA -0.103 4.238 4.340 0.000 0.000 0.211 257 L C 2.745 179.565 176.870 -0.082 0.000 1.071 257 L CA 2.409 57.213 54.840 -0.059 0.000 0.749 257 L CB -1.063 40.990 42.059 -0.010 0.000 0.890 257 L HN 0.373 nan 8.230 nan 0.000 0.431 258 A N -0.576 122.177 122.820 -0.111 0.000 1.917 258 A HA -0.224 4.097 4.320 0.000 0.000 0.219 258 A C 2.297 179.787 177.584 -0.156 0.000 1.182 258 A CA 2.224 54.188 52.037 -0.122 0.000 0.633 258 A CB -1.001 17.898 19.000 -0.168 0.000 0.819 258 A HN 0.535 nan 8.150 nan 0.000 0.448 259 L N -0.949 120.180 121.223 -0.156 0.000 2.046 259 L HA -0.207 4.134 4.340 0.000 0.000 0.208 259 L C 2.644 179.455 176.870 -0.099 0.000 1.077 259 L CA 1.974 56.753 54.840 -0.103 0.000 0.747 259 L CB -0.433 41.622 42.059 -0.007 0.000 0.896 259 L HN 0.444 nan 8.230 nan 0.000 0.432 260 K N 0.455 120.802 120.400 -0.088 0.000 2.032 260 K HA -0.217 4.103 4.320 0.000 0.000 0.209 260 K C 2.181 178.734 176.600 -0.078 0.000 1.048 260 K CA 1.532 57.778 56.287 -0.069 0.000 0.927 260 K CB 0.066 32.526 32.500 -0.065 0.000 0.712 260 K HN 0.166 nan 8.250 nan 0.000 0.441 261 K N 0.385 120.725 120.400 -0.101 0.000 2.002 261 K HA -0.173 4.147 4.320 0.000 0.000 0.209 261 K C 2.141 178.626 176.600 -0.191 0.000 1.048 261 K CA 1.353 57.569 56.287 -0.118 0.000 0.930 261 K CB -0.286 32.150 32.500 -0.106 0.000 0.714 261 K HN 0.080 nan 8.250 nan 0.000 0.438 262 L N 1.478 122.544 121.223 -0.262 0.000 1.989 262 L HA -0.215 4.125 4.340 0.000 0.000 0.211 262 L C 2.363 178.941 176.870 -0.486 0.000 1.071 262 L CA 2.430 56.993 54.840 -0.462 0.000 0.749 262 L CB -1.133 40.575 42.059 -0.586 0.000 0.890 262 L HN 0.363 nan 8.230 nan 0.000 0.431 263 T N -4.513 109.889 114.554 -0.253 0.000 2.962 263 T HA -0.083 4.267 4.350 0.000 0.000 0.270 263 T C 1.923 176.665 174.700 0.070 0.000 1.088 263 T CA 1.303 63.411 62.100 0.012 0.000 1.127 263 T CB -0.611 68.359 68.868 0.171 0.000 0.883 263 T HN 0.332 nan 8.240 nan 0.000 0.493 264 S N 1.116 116.808 115.700 -0.014 0.000 2.387 264 S HA 0.077 4.547 4.470 0.000 0.000 0.226 264 S C 2.242 176.791 174.600 -0.086 0.000 1.026 264 S CA 0.494 58.704 58.200 0.017 0.000 0.972 264 S CB -0.220 62.977 63.200 -0.005 0.000 0.814 264 S HN 0.502 nan 8.310 nan 0.000 0.477 265 R N -0.198 120.194 120.500 -0.179 0.000 2.073 265 R HA -0.084 4.256 4.340 0.000 0.000 0.234 265 R C 2.050 178.168 176.300 -0.303 0.000 1.134 265 R CA 1.445 57.393 56.100 -0.254 0.000 0.952 265 R CB -0.418 29.687 30.300 -0.325 0.000 0.850 265 R HN 0.354 nan 8.270 nan 0.000 0.433 266 Y N 1.236 121.290 120.300 -0.410 0.000 2.081 266 Y HA -0.252 4.298 4.550 0.001 0.000 0.280 266 Y C 2.047 177.579 175.900 -0.613 0.000 1.163 266 Y CA 1.380 59.034 58.100 -0.742 0.000 1.135 266 Y CB -0.642 37.589 38.460 -0.382 0.000 0.970 266 Y HN 0.061 nan 8.280 nan 0.000 0.498 267 D N -0.769 119.651 120.400 0.033 0.000 2.219 267 D HA -0.128 4.512 4.640 0.000 0.000 0.205 267 D C 1.752 178.101 176.300 0.081 0.000 0.970 267 D CA 0.847 54.941 54.000 0.157 0.000 0.851 267 D CB -0.272 40.665 40.800 0.227 0.000 0.943 267 D HN 0.256 nan 8.370 nan 0.000 0.488 268 N N 0.188 118.849 118.700 -0.066 0.000 2.331 268 N HA -0.075 4.666 4.740 0.000 0.000 0.180 268 N C 1.768 177.139 175.510 -0.232 0.000 1.019 268 N CA 0.061 53.062 53.050 -0.080 0.000 0.881 268 N CB -0.176 38.255 38.487 -0.094 0.000 0.972 268 N HN 0.180 nan 8.380 nan 0.000 0.435 269 L N -0.057 120.914 121.223 -0.420 0.000 1.997 269 L HA -0.147 4.193 4.340 0.000 0.000 0.216 269 L C 0.858 177.306 176.870 -0.703 0.000 1.074 269 L CA 1.863 56.265 54.840 -0.730 0.000 0.763 269 L CB -0.328 41.007 42.059 -1.207 0.000 0.890 269 L HN 0.014 nan 8.230 nan 0.000 0.434 270 F N -1.009 118.875 119.950 -0.111 0.000 2.683 270 F HA 0.299 4.826 4.527 0.000 0.000 0.306 270 F C 0.577 176.312 175.800 -0.109 0.000 1.102 270 F CA -0.808 57.158 58.000 -0.056 0.000 1.244 270 F CB -0.133 38.892 39.000 0.042 0.000 1.029 270 F HN 0.036 nan 8.300 nan 0.000 0.545 271 Q N 0.359 120.103 119.800 -0.093 0.000 2.463 271 Q HA -0.226 4.114 4.340 0.000 0.000 0.299 271 Q C -0.218 175.593 176.000 -0.314 0.000 1.353 271 Q CA 1.037 56.552 55.803 -0.480 0.000 0.828 271 Q CB -2.152 26.262 28.738 -0.540 0.000 1.157 271 Q HN 0.615 nan 8.270 nan 0.000 0.436 272 C N -3.758 115.640 119.300 0.164 0.000 3.312 272 C HA 0.673 5.133 4.460 0.000 0.000 0.332 272 C C 0.571 175.823 174.990 0.437 0.000 1.340 272 C CA -0.412 58.800 59.018 0.324 0.000 1.265 272 C CB 2.140 30.005 27.740 0.208 0.000 1.563 272 C HN 0.453 nan 8.230 nan 0.000 0.471 273 S N 0.998 116.917 115.700 0.366 0.000 2.509 273 S HA 0.336 4.806 4.470 0.000 0.000 0.287 273 S C -0.613 174.167 174.600 0.300 0.000 1.248 273 S CA -0.088 58.296 58.200 0.307 0.000 1.089 273 S CB -0.549 62.761 63.200 0.184 0.000 0.900 273 S HN 0.844 nan 8.310 nan 0.000 0.496 274 F N 9.041 129.083 119.950 0.153 0.000 2.404 274 F HA 0.470 4.997 4.527 0.001 0.000 0.358 274 F C -1.919 173.894 175.800 0.021 0.000 1.120 274 F CA -2.275 55.785 58.000 0.100 0.000 1.144 274 F CB 1.004 40.071 39.000 0.113 0.000 1.133 274 F HN 0.433 nan 8.300 nan 0.000 0.495 275 P HA 0.213 nan 4.420 nan 0.000 0.274 275 P C -1.747 175.336 177.300 -0.362 0.000 1.237 275 P CA 0.284 63.164 63.100 -0.365 0.000 0.793 275 P CB 1.059 32.577 31.700 -0.304 0.000 0.977 276 Y N -3.165 117.017 120.300 -0.196 0.000 2.810 276 Y HA 0.553 5.104 4.550 0.000 0.000 0.355 276 Y C -1.635 174.190 175.900 -0.125 0.000 1.211 276 Y CA -1.199 56.786 58.100 -0.190 0.000 1.112 276 Y CB -0.225 38.199 38.460 -0.059 0.000 1.383 276 Y HN 0.224 nan 8.280 nan 0.000 0.458 277 S N 2.204 118.009 115.700 0.175 0.000 2.473 277 S HA 0.812 5.282 4.470 0.000 0.000 0.307 277 S C -0.789 173.857 174.600 0.077 0.000 1.094 277 S CA -0.565 57.707 58.200 0.121 0.000 1.070 277 S CB 1.085 64.276 63.200 -0.014 0.000 1.019 277 S HN 0.852 nan 8.310 nan 0.000 0.480 278 M N 1.606 121.196 119.600 -0.018 0.000 2.631 278 M HA 0.996 5.476 4.480 0.000 0.000 0.288 278 M C -0.480 175.583 176.300 -0.396 0.000 1.260 278 M CA -0.416 54.580 55.300 -0.505 0.000 0.842 278 M CB 1.377 33.252 32.600 -1.209 0.000 1.743 278 M HN 0.623 nan 8.290 nan 0.000 0.461 279 G N -0.220 108.198 108.800 -0.637 0.000 2.547 279 G HA2 0.549 4.510 3.960 0.000 0.000 0.291 279 G HA3 0.549 4.510 3.960 0.000 0.000 0.291 279 G C -2.715 171.729 174.900 -0.759 0.000 1.471 279 G CA -0.929 43.878 45.100 -0.487 0.000 0.798 279 G HN 0.801 nan 8.290 nan 0.000 0.504 280 W N 0.131 121.194 121.300 -0.395 0.000 2.469 280 W HA 0.672 5.332 4.660 0.000 0.000 0.320 280 W C 0.170 176.546 176.519 -0.240 0.000 1.086 280 W CA -0.367 56.756 57.345 -0.370 0.000 1.211 280 W CB 1.357 30.587 29.460 -0.383 0.000 1.298 280 W HN 0.445 nan 8.180 nan 0.000 0.525 281 H N 1.326 120.402 119.070 0.010 0.000 2.589 281 H HA 0.637 5.193 4.556 0.000 0.000 0.335 281 H C 0.370 175.712 175.328 0.023 0.000 1.019 281 H CA -0.702 55.383 56.048 0.062 0.000 1.213 281 H CB 1.418 31.216 29.762 0.060 0.000 1.472 281 H HN 0.636 nan 8.280 nan 0.000 0.508 282 G N 0.968 109.704 108.800 -0.105 0.000 2.766 282 G HA2 0.561 4.521 3.960 0.000 0.000 0.288 282 G HA3 0.561 4.521 3.960 0.000 0.000 0.288 282 G C -0.978 173.242 174.900 -1.135 0.000 1.408 282 G CA -0.642 44.259 45.100 -0.332 0.000 0.852 282 G HN 0.717 nan 8.290 nan 0.000 0.487 283 A N 0.936 123.106 122.820 -1.083 0.000 2.498 283 A HA 0.585 4.906 4.320 0.000 0.000 0.239 283 A C -1.874 175.168 177.584 -0.903 0.000 1.068 283 A CA -0.603 50.597 52.037 -1.394 0.000 0.766 283 A CB -0.197 18.311 19.000 -0.820 0.000 1.003 283 A HN 0.435 nan 8.150 nan 0.000 0.497 284 P HA 0.194 nan 4.420 nan 0.000 0.274 284 P C -0.730 176.443 177.300 -0.213 0.000 1.231 284 P CA -0.123 62.909 63.100 -0.113 0.000 0.790 284 P CB 0.328 32.148 31.700 0.201 0.000 0.951 285 F N 2.151 122.068 119.950 -0.054 0.000 2.640 285 F HA 0.118 4.645 4.527 0.000 0.000 0.354 285 F C 1.406 177.211 175.800 0.008 0.000 1.213 285 F CA -0.063 57.911 58.000 -0.043 0.000 1.314 285 F CB -0.924 38.045 39.000 -0.052 0.000 1.679 285 F HN 0.278 nan 8.300 nan 0.000 0.622 286 N N -0.263 118.512 118.700 0.124 0.000 2.187 286 N HA 0.148 4.889 4.740 0.000 0.000 0.212 286 N C 1.320 176.883 175.510 0.089 0.000 1.152 286 N CA 0.328 53.451 53.050 0.122 0.000 0.872 286 N CB 0.257 38.823 38.487 0.131 0.000 1.025 286 N HN 0.377 nan 8.380 nan 0.000 0.514 287 G N -0.337 108.503 108.800 0.067 0.000 2.203 287 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 287 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 287 G C -0.263 174.668 174.900 0.051 0.000 1.012 287 G CA 0.465 45.596 45.100 0.052 0.000 0.749 287 G HN 0.447 nan 8.290 nan 0.000 0.512 288 E N -0.328 119.908 120.200 0.060 0.000 2.284 288 E HA 0.364 4.714 4.350 0.000 0.000 0.255 288 E C 0.073 176.720 176.600 0.077 0.000 1.052 288 E CA -0.824 55.626 56.400 0.084 0.000 0.904 288 E CB 0.821 30.598 29.700 0.129 0.000 1.217 288 E HN 0.409 nan 8.360 nan 0.000 0.438 289 E N 1.314 121.578 120.200 0.107 0.000 2.217 289 E HA 0.061 4.411 4.350 0.000 0.000 0.279 289 E C -0.123 176.566 176.600 0.148 0.000 1.068 289 E CA 0.036 56.494 56.400 0.096 0.000 0.882 289 E CB 0.293 30.060 29.700 0.111 0.000 1.039 289 E HN 0.185 nan 8.360 nan 0.000 0.418 290 N N 3.045 121.749 118.700 0.006 0.000 2.328 290 N HA 0.013 4.753 4.740 0.000 0.000 0.247 290 N C 0.288 175.625 175.510 -0.289 0.000 1.165 290 N CA 0.126 53.078 53.050 -0.163 0.000 0.873 290 N CB 0.748 39.143 38.487 -0.153 0.000 1.125 290 N HN 0.471 nan 8.380 nan 0.000 0.513 291 Q N -0.079 119.598 119.800 -0.204 0.000 2.135 291 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 291 Q C 1.681 177.435 176.000 -0.410 0.000 0.981 291 Q CA 1.342 57.005 55.803 -0.234 0.000 0.856 291 Q CB -0.282 28.317 28.738 -0.231 0.000 0.902 291 Q HN 0.586 nan 8.270 nan 0.000 0.425 292 H N -1.819 116.949 119.070 -0.504 0.000 2.543 292 H HA -0.102 4.455 4.556 0.000 0.000 0.286 292 H C -0.184 175.067 175.328 -0.129 0.000 1.037 292 H CA 0.323 56.112 56.048 -0.433 0.000 1.250 292 H CB -0.489 29.150 29.762 -0.205 0.000 1.373 292 H HN 0.234 nan 8.280 nan 0.000 0.580 293 W N 1.794 122.859 121.300 -0.392 0.000 2.303 293 W HA 0.333 4.994 4.660 0.000 0.000 0.334 293 W C 0.060 176.660 176.519 0.136 0.000 1.197 293 W CA -0.339 56.942 57.345 -0.108 0.000 1.262 293 W CB 1.099 30.452 29.460 -0.179 0.000 1.153 293 W HN 0.075 nan 8.180 nan 0.000 0.596 294 Q N 2.981 123.068 119.800 0.479 0.000 2.295 294 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 294 Q C -1.394 174.969 176.000 0.605 0.000 0.966 294 Q CA -0.817 55.255 55.803 0.449 0.000 0.763 294 Q CB 1.194 30.105 28.738 0.287 0.000 1.283 294 Q HN 0.475 nan 8.270 nan 0.000 0.445 295 L N 5.078 126.576 121.223 0.458 0.000 2.529 295 L HA 0.324 4.664 4.340 0.000 0.000 0.287 295 L C -0.833 176.381 176.870 0.573 0.000 1.241 295 L CA 1.094 56.205 54.840 0.452 0.000 0.857 295 L CB 0.257 42.489 42.059 0.287 0.000 1.113 295 L HN 0.867 nan 8.230 nan 0.000 0.504 296 H N 2.629 121.971 119.070 0.453 0.000 3.043 296 H HA 0.685 5.241 4.556 0.000 0.000 0.317 296 H C -1.863 173.422 175.328 -0.073 0.000 1.321 296 H CA -0.736 55.467 56.048 0.259 0.000 1.243 296 H CB 0.565 30.403 29.762 0.125 0.000 1.924 296 H HN 0.839 nan 8.280 nan 0.000 0.527 297 A N 2.333 124.927 122.820 -0.376 0.000 2.350 297 A HA 0.542 4.863 4.320 0.000 0.000 0.324 297 A C -1.043 176.189 177.584 -0.587 0.000 1.118 297 A CA -0.742 50.713 52.037 -0.970 0.000 0.783 297 A CB 1.223 19.251 19.000 -1.619 0.000 1.236 297 A HN 0.727 nan 8.150 nan 0.000 0.457 298 H N 0.674 119.406 119.070 -0.563 0.000 2.469 298 H HA 0.510 5.067 4.556 0.001 0.000 0.342 298 H C -1.692 173.160 175.328 -0.793 0.000 1.115 298 H CA -0.174 55.564 56.048 -0.517 0.000 1.204 298 H CB 1.541 30.885 29.762 -0.696 0.000 1.492 298 H HN 0.527 nan 8.280 nan 0.000 0.499 299 F N 2.402 122.061 119.950 -0.484 0.000 2.460 299 F HA 0.220 4.748 4.527 0.001 0.000 0.341 299 F C -0.759 174.849 175.800 -0.319 0.000 1.130 299 F CA -0.677 57.091 58.000 -0.387 0.000 0.962 299 F CB 0.879 39.800 39.000 -0.133 0.000 1.171 299 F HN 0.386 nan 8.300 nan 0.000 0.436 300 Y N 4.331 124.627 120.300 -0.007 0.000 2.575 300 Y HA 0.449 5.000 4.550 0.001 0.000 0.326 300 Y C -2.612 173.034 175.900 -0.423 0.000 0.979 300 Y CA -3.475 54.454 58.100 -0.286 0.000 1.286 300 Y CB 0.782 38.886 38.460 -0.593 0.000 1.093 300 Y HN 0.284 nan 8.280 nan 0.000 0.501 301 P HA 0.343 nan 4.420 nan 0.000 0.299 301 P C -2.356 174.852 177.300 -0.154 0.000 1.323 301 P CA -2.302 60.688 63.100 -0.182 0.000 0.896 301 P CB 2.641 34.272 31.700 -0.114 0.000 1.081 302 P HA 0.067 nan 4.420 nan 0.000 0.239 302 P C 0.373 177.706 177.300 0.056 0.000 1.188 302 P CA 0.432 63.532 63.100 -0.001 0.000 0.794 302 P CB 0.608 32.206 31.700 -0.171 0.000 0.937 303 L N 0.424 121.596 121.223 -0.086 0.000 2.485 303 L HA 0.001 4.341 4.340 0.000 0.000 0.275 303 L C 1.769 178.859 176.870 0.367 0.000 1.207 303 L CA -0.013 54.860 54.840 0.056 0.000 0.855 303 L CB 0.305 42.375 42.059 0.018 0.000 1.114 303 L HN -0.044 nan 8.230 nan 0.000 0.485 304 L N 2.247 123.613 121.223 0.239 0.000 2.775 304 L HA 0.222 4.562 4.340 0.000 0.000 0.175 304 L C 1.995 179.055 176.870 0.316 0.000 1.110 304 L CA 0.653 55.672 54.840 0.299 0.000 0.862 304 L CB -0.151 41.939 42.059 0.052 0.000 1.381 304 L HN 0.460 nan 8.230 nan 0.000 0.499 305 R N -0.157 120.355 120.500 0.020 0.000 2.156 305 R HA 0.320 4.661 4.340 0.000 0.000 0.207 305 R C 0.354 176.500 176.300 -0.258 0.000 1.040 305 R CA 0.848 56.937 56.100 -0.019 0.000 1.013 305 R CB 0.263 30.507 30.300 -0.094 0.000 0.931 305 R HN 0.612 nan 8.270 nan 0.000 0.465 306 S N -2.307 112.996 115.700 -0.662 0.000 2.761 306 S HA 0.358 4.829 4.470 0.000 0.000 0.290 306 S C 0.316 174.270 174.600 -1.078 0.000 1.222 306 S CA -0.310 57.147 58.200 -1.238 0.000 0.954 306 S CB 0.796 63.702 63.200 -0.489 0.000 1.281 306 S HN -0.021 nan 8.310 nan 0.000 0.527 307 A N 0.712 123.134 122.820 -0.663 0.000 2.121 307 A HA 0.196 4.516 4.320 0.000 0.000 0.218 307 A C 1.771 179.264 177.584 -0.152 0.000 1.154 307 A CA 1.923 53.816 52.037 -0.240 0.000 0.679 307 A CB -1.220 17.745 19.000 -0.059 0.000 0.795 307 A HN 1.509 nan 8.150 nan 0.000 0.458 308 T N -4.391 110.068 114.554 -0.159 0.000 3.084 308 T HA 0.452 4.802 4.350 0.000 0.000 0.270 308 T C -0.120 174.544 174.700 -0.060 0.000 1.008 308 T CA -0.056 62.004 62.100 -0.067 0.000 0.900 308 T CB 0.245 69.103 68.868 -0.015 0.000 1.084 308 T HN -0.024 nan 8.240 nan 0.000 0.538 309 V N 3.289 123.108 119.914 -0.157 0.000 2.380 309 V HA 0.527 4.647 4.120 0.000 0.000 0.286 309 V C 0.019 175.974 176.094 -0.232 0.000 1.015 309 V CA -1.219 60.951 62.300 -0.216 0.000 0.834 309 V CB 1.195 32.832 31.823 -0.309 0.000 1.009 309 V HN 0.579 nan 8.190 nan 0.000 0.428 310 R N 3.094 123.471 120.500 -0.204 0.000 2.700 310 R HA 0.818 5.159 4.340 0.000 0.000 0.253 310 R C -0.420 175.764 176.300 -0.194 0.000 1.091 310 R CA -1.024 54.963 56.100 -0.188 0.000 1.104 310 R CB 1.079 31.220 30.300 -0.265 0.000 1.202 310 R HN 0.346 nan 8.270 nan 0.000 0.532 311 K N 0.543 120.893 120.400 -0.084 0.000 2.143 311 K HA 0.282 4.602 4.320 0.000 0.000 0.272 311 K C -1.680 174.896 176.600 -0.040 0.000 1.001 311 K CA -0.353 55.920 56.287 -0.024 0.000 0.915 311 K CB 0.689 33.206 32.500 0.029 0.000 1.047 311 K HN 0.489 nan 8.250 nan 0.000 0.458 312 F N 3.892 123.830 119.950 -0.021 0.000 2.449 312 F HA 0.390 4.917 4.527 0.000 0.000 0.342 312 F C -0.074 175.699 175.800 -0.045 0.000 1.127 312 F CA -0.808 57.217 58.000 0.041 0.000 0.975 312 F CB 1.576 40.646 39.000 0.117 0.000 1.146 312 F HN 0.209 nan 8.300 nan 0.000 0.444 313 M N 6.048 125.674 119.600 0.045 0.000 2.664 313 M HA 0.266 4.746 4.480 0.000 0.000 0.332 313 M C 0.141 176.473 176.300 0.053 0.000 1.354 313 M CA -0.069 55.185 55.300 -0.078 0.000 1.399 313 M CB -0.177 32.261 32.600 -0.269 0.000 1.224 313 M HN 0.557 nan 8.290 nan 0.000 0.479 314 V N 0.619 120.588 119.914 0.091 0.000 6.976 314 V HA 0.759 4.879 4.120 0.000 0.000 0.265 314 V C 1.520 177.652 176.094 0.063 0.000 1.690 314 V CA 0.346 62.703 62.300 0.096 0.000 0.585 314 V CB -0.783 31.119 31.823 0.132 0.000 1.621 314 V HN 0.571 nan 8.190 nan 0.000 0.353 315 G N -0.783 108.059 108.800 0.070 0.000 2.875 315 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 315 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 315 G C 1.404 176.345 174.900 0.069 0.000 1.293 315 G CA 2.194 47.332 45.100 0.064 0.000 0.789 315 G HN 0.932 nan 8.290 nan 0.000 0.677 316 Y N 1.948 122.247 120.300 -0.001 0.000 2.165 316 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 316 Y C 3.016 178.906 175.900 -0.016 0.000 1.155 316 Y CA 2.543 60.639 58.100 -0.007 0.000 1.164 316 Y CB -0.221 38.235 38.460 -0.007 0.000 0.978 316 Y HN 0.415 nan 8.280 nan 0.000 0.513 317 E N -0.369 119.859 120.200 0.046 0.000 2.110 317 E HA -0.220 4.130 4.350 0.000 0.000 0.193 317 E C 2.140 178.672 176.600 -0.115 0.000 0.988 317 E CA 1.849 58.218 56.400 -0.052 0.000 0.804 317 E CB -0.288 29.392 29.700 -0.033 0.000 0.745 317 E HN 0.558 nan 8.360 nan 0.000 0.458 318 M N -0.629 118.924 119.600 -0.078 0.000 2.236 318 M HA 0.010 4.491 4.480 0.000 0.000 0.266 318 M C 1.589 177.829 176.300 -0.101 0.000 1.070 318 M CA 0.987 56.245 55.300 -0.070 0.000 1.137 318 M CB 0.214 32.798 32.600 -0.027 0.000 1.378 318 M HN 0.075 nan 8.290 nan 0.000 0.426 319 L N -1.375 119.766 121.223 -0.137 0.000 2.477 319 L HA 0.140 4.480 4.340 0.000 0.000 0.220 319 L C 1.872 178.599 176.870 -0.238 0.000 1.106 319 L CA 0.342 55.095 54.840 -0.145 0.000 0.851 319 L CB -0.170 41.829 42.059 -0.100 0.000 0.994 319 L HN 0.237 nan 8.230 nan 0.000 0.462 320 A N -0.856 121.707 122.820 -0.429 0.000 1.848 320 A HA 0.328 4.649 4.320 0.000 0.000 0.184 320 A C 0.064 177.398 177.584 -0.416 0.000 1.946 320 A CA 0.001 51.715 52.037 -0.538 0.000 1.093 320 A CB 0.761 19.053 19.000 -1.180 0.000 1.014 320 A HN 0.137 nan 8.150 nan 0.000 0.638 321 E N -0.831 119.046 120.200 -0.538 0.000 2.380 321 E HA 0.416 4.766 4.350 0.000 0.000 0.281 321 E C -1.369 175.210 176.600 -0.035 0.000 0.999 321 E CA -0.504 55.799 56.400 -0.161 0.000 0.800 321 E CB 1.410 31.098 29.700 -0.019 0.000 1.228 321 E HN 0.221 nan 8.360 nan 0.000 0.436 322 T N 2.957 117.497 114.554 -0.024 0.000 2.933 322 T HA 0.019 4.369 4.350 0.000 0.000 0.306 322 T C -0.357 174.361 174.700 0.029 0.000 1.045 322 T CA 0.251 62.327 62.100 -0.040 0.000 1.143 322 T CB 0.642 69.458 68.868 -0.087 0.000 1.003 322 T HN 0.303 nan 8.240 nan 0.000 0.540 323 Q N 2.225 122.024 119.800 -0.001 0.000 2.397 323 Q HA 0.426 4.766 4.340 0.000 0.000 0.275 323 Q C -1.057 174.892 176.000 -0.085 0.000 1.090 323 Q CA -0.968 54.835 55.803 -0.000 0.000 0.809 323 Q CB 1.889 30.664 28.738 0.061 0.000 1.362 323 Q HN 0.863 nan 8.270 nan 0.000 0.431 324 R N 1.006 121.453 120.500 -0.088 0.000 2.686 324 R HA 0.537 4.877 4.340 0.000 0.000 0.286 324 R C -0.958 175.285 176.300 -0.095 0.000 0.969 324 R CA -0.576 55.459 56.100 -0.109 0.000 0.898 324 R CB 0.968 31.199 30.300 -0.115 0.000 1.183 324 R HN 0.390 nan 8.270 nan 0.000 0.456 325 D N 2.057 122.403 120.400 -0.090 0.000 2.340 325 D HA 0.167 4.807 4.640 0.000 0.000 0.217 325 D C 0.078 176.323 176.300 -0.092 0.000 1.081 325 D CA 0.066 54.023 54.000 -0.072 0.000 0.842 325 D CB 0.258 41.031 40.800 -0.045 0.000 0.934 325 D HN 0.445 nan 8.370 nan 0.000 0.511 326 L N -2.653 118.499 121.223 -0.119 0.000 2.582 326 L HA 0.582 4.922 4.340 0.000 0.000 0.257 326 L C -0.424 176.370 176.870 -0.128 0.000 0.974 326 L CA -1.152 53.609 54.840 -0.133 0.000 0.851 326 L CB 1.665 43.646 42.059 -0.129 0.000 1.424 326 L HN -0.127 nan 8.230 nan 0.000 0.412 327 T N -0.827 113.664 114.554 -0.104 0.000 2.828 327 T HA 0.514 4.864 4.350 0.000 0.000 0.290 327 T C 1.224 175.878 174.700 -0.078 0.000 1.019 327 T CA 0.058 62.117 62.100 -0.067 0.000 1.031 327 T CB 1.485 70.341 68.868 -0.021 0.000 1.001 327 T HN 0.949 nan 8.240 nan 0.000 0.531 328 A N 0.603 123.385 122.820 -0.064 0.000 1.969 328 A HA 0.003 4.323 4.320 0.000 0.000 0.218 328 A C 2.155 179.727 177.584 -0.021 0.000 1.169 328 A CA 1.305 53.309 52.037 -0.055 0.000 0.635 328 A CB -0.916 18.044 19.000 -0.066 0.000 0.810 328 A HN 0.894 nan 8.150 nan 0.000 0.445 329 E N 0.195 120.392 120.200 -0.005 0.000 2.106 329 E HA -0.179 4.171 4.350 0.000 0.000 0.192 329 E C 2.153 178.757 176.600 0.007 0.000 0.984 329 E CA 1.573 57.980 56.400 0.012 0.000 0.806 329 E CB -0.311 29.402 29.700 0.022 0.000 0.750 329 E HN 0.775 nan 8.360 nan 0.000 0.458 330 Q N 0.032 119.827 119.800 -0.009 0.000 2.079 330 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 330 Q C 2.218 178.242 176.000 0.040 0.000 0.974 330 Q CA 1.377 57.182 55.803 0.004 0.000 0.840 330 Q CB -0.214 28.512 28.738 -0.021 0.000 0.898 330 Q HN 0.308 nan 8.270 nan 0.000 0.430 331 A N 1.329 124.142 122.820 -0.012 0.000 1.865 331 A HA -0.179 4.141 4.320 0.000 0.000 0.217 331 A C 2.342 180.052 177.584 0.209 0.000 1.191 331 A CA 1.759 53.815 52.037 0.031 0.000 0.623 331 A CB -1.072 17.805 19.000 -0.205 0.000 0.826 331 A HN 0.401 nan 8.150 nan 0.000 0.444 332 A N -0.577 122.300 122.820 0.096 0.000 1.883 332 A HA -0.228 4.092 4.320 0.000 0.000 0.217 332 A C 2.032 179.640 177.584 0.039 0.000 1.186 332 A CA 1.988 54.061 52.037 0.060 0.000 0.624 332 A CB -0.629 18.384 19.000 0.021 0.000 0.822 332 A HN 0.674 nan 8.150 nan 0.000 0.444 333 E N -0.519 119.705 120.200 0.039 0.000 2.077 333 E HA -0.204 4.146 4.350 0.000 0.000 0.193 333 E C 2.297 178.911 176.600 0.022 0.000 0.989 333 E CA 1.146 57.559 56.400 0.021 0.000 0.800 333 E CB -0.074 29.640 29.700 0.022 0.000 0.746 333 E HN 0.589 nan 8.360 nan 0.000 0.452 334 R N -0.105 120.438 120.500 0.072 0.000 2.092 334 R HA -0.084 4.256 4.340 0.000 0.000 0.231 334 R C 2.466 178.731 176.300 -0.059 0.000 1.119 334 R CA 0.925 57.051 56.100 0.043 0.000 0.970 334 R CB -0.183 30.214 30.300 0.162 0.000 0.864 334 R HN 0.260 nan 8.270 nan 0.000 0.440 335 L N 0.061 121.264 121.223 -0.033 0.000 2.217 335 L HA -0.091 4.250 4.340 0.000 0.000 0.211 335 L C 2.379 179.168 176.870 -0.135 0.000 1.107 335 L CA 1.086 55.842 54.840 -0.140 0.000 0.783 335 L CB -0.176 41.820 42.059 -0.105 0.000 0.919 335 L HN 0.118 nan 8.230 nan 0.000 0.442 336 R N -0.255 120.196 120.500 -0.082 0.000 2.153 336 R HA -0.002 4.338 4.340 0.000 0.000 0.218 336 R C 2.352 178.604 176.300 -0.079 0.000 1.072 336 R CA 0.925 56.977 56.100 -0.080 0.000 0.990 336 R CB -0.289 29.978 30.300 -0.055 0.000 0.889 336 R HN 0.278 nan 8.270 nan 0.000 0.452 337 A N 1.417 124.192 122.820 -0.075 0.000 2.070 337 A HA -0.060 4.260 4.320 0.000 0.000 0.220 337 A C 1.376 178.909 177.584 -0.085 0.000 1.159 337 A CA 1.018 53.013 52.037 -0.069 0.000 0.656 337 A CB -0.491 18.474 19.000 -0.057 0.000 0.800 337 A HN 0.180 nan 8.150 nan 0.000 0.453 338 V N -3.182 116.662 119.914 -0.117 0.000 3.262 338 V HA 0.647 4.768 4.120 0.000 0.000 0.313 338 V C 0.559 176.591 176.094 -0.102 0.000 1.070 338 V CA -0.366 61.861 62.300 -0.122 0.000 1.049 338 V CB 1.051 32.769 31.823 -0.175 0.000 1.157 338 V HN 0.209 nan 8.190 nan 0.000 0.454 339 S N 0.354 116.002 115.700 -0.087 0.000 2.617 339 S HA 0.252 4.722 4.470 0.000 0.000 0.269 339 S C 0.458 175.007 174.600 -0.085 0.000 1.292 339 S CA 0.136 58.294 58.200 -0.070 0.000 1.010 339 S CB 0.754 63.928 63.200 -0.044 0.000 0.944 339 S HN 1.105 nan 8.310 nan 0.000 0.536 340 D N 2.179 122.534 120.400 -0.075 0.000 2.358 340 D HA 0.158 4.798 4.640 0.000 0.000 0.224 340 D C -0.044 176.224 176.300 -0.053 0.000 1.123 340 D CA 0.012 53.961 54.000 -0.084 0.000 0.833 340 D CB -0.428 40.317 40.800 -0.092 0.000 0.946 340 D HN 0.404 nan 8.370 nan 0.000 0.505 341 I N 1.383 121.933 120.570 -0.034 0.000 2.355 341 I HA 0.096 4.266 4.170 0.000 0.000 0.288 341 I C 0.352 176.474 176.117 0.009 0.000 0.999 341 I CA -1.028 60.268 61.300 -0.007 0.000 1.163 341 I CB 1.146 39.145 38.000 -0.001 0.000 1.316 341 I HN 0.041 nan 8.210 nan 0.000 0.454 342 H N 6.931 125.958 119.070 -0.073 0.000 3.140 342 H HA -0.126 4.430 4.556 0.000 0.000 0.316 342 H C 0.843 176.096 175.328 -0.125 0.000 0.986 342 H CA 0.794 56.762 56.048 -0.135 0.000 1.397 342 H CB 0.679 30.315 29.762 -0.210 0.000 1.377 342 H HN 0.628 nan 8.280 nan 0.000 0.585 343 F N 4.232 123.985 119.950 -0.329 0.000 2.192 343 F HA -0.180 4.347 4.527 0.000 0.000 0.301 343 F C 2.274 178.111 175.800 0.062 0.000 1.079 343 F CA 1.072 58.995 58.000 -0.128 0.000 1.303 343 F CB -0.476 38.417 39.000 -0.178 0.000 1.024 343 F HN 0.358 nan 8.300 nan 0.000 0.494 344 R N 0.487 120.932 120.500 -0.091 0.000 2.115 344 R HA -0.070 4.270 4.340 0.000 0.000 0.230 344 R C 2.137 178.467 176.300 0.050 0.000 1.111 344 R CA 1.610 57.730 56.100 0.033 0.000 0.976 344 R CB -0.307 29.943 30.300 -0.084 0.000 0.870 344 R HN 0.501 nan 8.270 nan 0.000 0.445 345 E N -0.344 119.892 120.200 0.061 0.000 2.170 345 E HA -0.081 4.269 4.350 0.000 0.000 0.191 345 E C 1.849 178.470 176.600 0.034 0.000 0.981 345 E CA 1.234 57.647 56.400 0.022 0.000 0.830 345 E CB 0.199 29.901 29.700 0.005 0.000 0.775 345 E HN 0.262 nan 8.360 nan 0.000 0.470 346 S N -0.495 115.237 115.700 0.052 0.000 2.496 346 S HA 0.065 4.535 4.470 0.000 0.000 0.224 346 S C 1.814 176.446 174.600 0.054 0.000 0.996 346 S CA 0.605 58.833 58.200 0.046 0.000 0.927 346 S CB 0.175 63.401 63.200 0.044 0.000 0.774 346 S HN 0.351 nan 8.310 nan 0.000 0.524 347 G N 0.693 109.540 108.800 0.079 0.000 2.196 347 G HA2 -0.282 3.678 3.960 0.000 0.000 0.268 347 G HA3 -0.282 3.678 3.960 0.000 0.000 0.268 347 G C 0.300 175.244 174.900 0.075 0.000 0.975 347 G CA 0.431 45.578 45.100 0.078 0.000 0.648 347 G HN 0.649 nan 8.290 nan 0.000 0.538 348 V N 0.000 119.960 119.914 0.077 0.000 2.409 348 V HA 0.000 4.120 4.120 0.000 0.000 0.244 348 V CA 0.000 62.331 62.300 0.052 0.000 1.235 348 V CB 0.000 31.845 31.823 0.037 0.000 1.184 348 V HN 0.000 nan 8.190 nan 0.000 0.556