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 1gup_1_C 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 HFRE 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 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.925 68.868 0.095 0.000 0.612 3 Q N 1.663 121.459 119.800 -0.007 0.000 2.389 3 Q HA 0.451 4.791 4.340 0.000 0.000 0.244 3 Q C -0.590 175.309 176.000 -0.168 0.000 1.056 3 Q CA -0.894 54.890 55.803 -0.030 0.000 0.908 3 Q CB -0.289 28.448 28.738 -0.001 0.000 1.273 3 Q HN 0.608 nan 8.270 nan 0.000 0.471 4 F N 3.516 123.270 119.950 -0.325 0.000 2.548 4 F HA -0.037 4.490 4.527 0.000 0.000 0.403 4 F C 0.041 175.585 175.800 -0.427 0.000 1.004 4 F CA 0.584 58.271 58.000 -0.522 0.000 1.177 4 F CB 0.305 39.148 39.000 -0.262 0.000 0.974 4 F HN 0.380 nan 8.300 nan 0.000 0.541 5 N N 8.652 126.623 118.700 -1.215 0.000 2.617 5 N HA 0.335 5.075 4.740 0.000 0.000 0.263 5 N C -2.173 173.122 175.510 -0.358 0.000 1.074 5 N CA -2.363 50.443 53.050 -0.406 0.000 0.841 5 N CB 1.515 39.976 38.487 -0.043 0.000 1.221 5 N HN 0.147 nan 8.380 nan 0.000 0.529 6 P HA -0.218 nan 4.420 nan 0.000 0.219 6 P C 1.383 178.705 177.300 0.037 0.000 1.153 6 P CA 0.949 63.987 63.100 -0.104 0.000 0.865 6 P CB 0.516 32.257 31.700 0.069 0.000 0.788 7 V N -0.434 119.496 119.914 0.027 0.000 2.626 7 V HA -0.177 3.943 4.120 0.000 0.000 0.252 7 V C 1.750 177.800 176.094 -0.073 0.000 1.067 7 V CA 2.148 64.464 62.300 0.028 0.000 1.081 7 V CB -0.870 31.002 31.823 0.081 0.000 0.686 7 V HN 0.084 nan 8.190 nan 0.000 0.468 8 D N -2.456 117.914 120.400 -0.051 0.000 2.431 8 D HA 0.083 4.723 4.640 0.000 0.000 0.235 8 D C 0.712 176.731 176.300 -0.468 0.000 0.980 8 D CA 0.414 54.332 54.000 -0.138 0.000 0.912 8 D CB -0.101 40.733 40.800 0.058 0.000 1.056 8 D HN 0.461 nan 8.370 nan 0.000 0.494 9 H N 0.890 119.765 119.070 -0.325 0.000 2.646 9 H HA 0.325 4.881 4.556 0.000 0.000 0.325 9 H C -2.088 173.172 175.328 -0.112 0.000 1.075 9 H CA -1.434 54.413 56.048 -0.334 0.000 1.421 9 H CB 0.645 29.945 29.762 -0.770 0.000 1.461 9 H HN -0.060 nan 8.280 nan 0.000 0.525 10 P HA 0.158 nan 4.420 nan 0.000 0.284 10 P C -0.564 176.896 177.300 0.268 0.000 1.253 10 P CA 0.034 63.164 63.100 0.049 0.000 0.800 10 P CB 1.088 32.758 31.700 -0.050 0.000 0.961 11 H N 0.548 119.693 119.070 0.126 0.000 2.902 11 H HA 0.540 5.096 4.556 0.000 0.000 0.297 11 H C -1.015 174.403 175.328 0.149 0.000 1.406 11 H CA -1.062 55.102 56.048 0.193 0.000 1.134 11 H CB 0.992 30.972 29.762 0.363 0.000 1.833 11 H HN 0.269 nan 8.280 nan 0.000 0.527 12 R N 0.688 121.357 120.500 0.281 0.000 2.637 12 R HA 0.603 4.943 4.340 0.000 0.000 0.291 12 R C -0.349 176.316 176.300 0.609 0.000 0.963 12 R CA -0.908 55.373 56.100 0.301 0.000 0.901 12 R CB 2.464 32.868 30.300 0.174 0.000 1.160 12 R HN 0.478 nan 8.270 nan 0.000 0.457 13 R N 1.700 122.555 120.500 0.591 0.000 2.514 13 R HA 0.266 4.606 4.340 0.000 0.000 0.301 13 R C -1.177 175.364 176.300 0.401 0.000 0.962 13 R CA -0.877 55.542 56.100 0.531 0.000 0.882 13 R CB 1.653 32.009 30.300 0.094 0.000 1.143 13 R HN 0.512 nan 8.270 nan 0.000 0.452 14 Y N 1.802 121.986 120.300 -0.192 0.000 2.334 14 Y HA 0.210 4.760 4.550 0.000 0.000 0.328 14 Y C -0.258 175.393 175.900 -0.415 0.000 1.130 14 Y CA -0.690 56.855 58.100 -0.924 0.000 1.163 14 Y CB 1.245 38.719 38.460 -1.643 0.000 1.207 14 Y HN 0.465 nan 8.280 nan 0.000 0.471 15 N N 7.334 125.341 118.700 -1.154 0.000 2.527 15 N HA 0.281 5.021 4.740 0.000 0.000 0.236 15 N C -2.289 172.368 175.510 -1.421 0.000 0.999 15 N CA -2.555 49.777 53.050 -1.197 0.000 0.935 15 N CB 1.513 39.513 38.487 -0.812 0.000 1.132 15 N HN 0.379 nan 8.380 nan 0.000 0.511 16 P HA -0.078 nan 4.420 nan 0.000 0.218 16 P C 1.504 178.422 177.300 -0.636 0.000 1.149 16 P CA 0.891 63.548 63.100 -0.739 0.000 0.817 16 P CB 0.558 31.873 31.700 -0.640 0.000 0.785 17 L N -0.851 119.915 121.223 -0.761 0.000 2.217 17 L HA -0.053 4.287 4.340 0.000 0.000 0.211 17 L C 2.049 178.718 176.870 -0.334 0.000 1.107 17 L CA 2.023 56.588 54.840 -0.458 0.000 0.783 17 L CB -0.874 40.994 42.059 -0.318 0.000 0.919 17 L HN 0.178 nan 8.230 nan 0.000 0.442 18 T N -6.172 108.129 114.554 -0.423 0.000 2.986 18 T HA 0.257 4.607 4.350 0.000 0.000 0.264 18 T C 1.269 175.763 174.700 -0.344 0.000 0.964 18 T CA 0.398 62.316 62.100 -0.305 0.000 0.895 18 T CB 0.938 69.654 68.868 -0.253 0.000 1.163 18 T HN 0.265 nan 8.240 nan 0.000 0.517 19 G N 1.895 110.353 108.800 -0.569 0.000 2.176 19 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 19 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 19 G C -0.297 174.306 174.900 -0.494 0.000 1.024 19 G CA 0.189 44.969 45.100 -0.533 0.000 0.755 19 G HN 0.724 nan 8.290 nan 0.000 0.507 20 Q N -1.687 117.706 119.800 -0.679 0.000 2.351 20 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 20 Q C -0.394 175.326 176.000 -0.468 0.000 1.077 20 Q CA -0.878 54.715 55.803 -0.351 0.000 0.843 20 Q CB 1.600 30.222 28.738 -0.193 0.000 1.367 20 Q HN 0.322 nan 8.270 nan 0.000 0.449 21 W N 1.033 122.340 121.300 0.011 0.000 2.415 21 W HA 0.558 5.218 4.660 -0.000 0.000 0.355 21 W C -0.037 176.496 176.519 0.023 0.000 1.161 21 W CA -0.334 57.063 57.345 0.087 0.000 1.315 21 W CB 0.872 30.419 29.460 0.145 0.000 1.261 21 W HN 0.317 nan 8.180 nan 0.000 0.636 22 I N 3.206 123.965 120.570 0.315 0.000 2.499 22 I HA 0.169 4.339 4.170 0.000 0.000 0.288 22 I C -1.034 175.167 176.117 0.141 0.000 1.048 22 I CA -1.185 60.204 61.300 0.148 0.000 1.062 22 I CB 1.586 39.630 38.000 0.073 0.000 1.238 22 I HN 0.061 nan 8.210 nan 0.000 0.426 23 L N 8.355 129.626 121.223 0.081 0.000 2.331 23 L HA 0.455 4.795 4.340 0.000 0.000 0.278 23 L C -0.685 176.124 176.870 -0.101 0.000 1.106 23 L CA 0.129 54.979 54.840 0.017 0.000 0.824 23 L CB 1.303 43.390 42.059 0.047 0.000 1.142 23 L HN 0.313 nan 8.230 nan 0.000 0.443 24 V N 4.447 124.220 119.914 -0.234 0.000 2.417 24 V HA 0.528 4.648 4.120 0.000 0.000 0.291 24 V C 0.064 175.980 176.094 -0.298 0.000 1.024 24 V CA -0.386 61.700 62.300 -0.357 0.000 0.861 24 V CB 1.329 32.739 31.823 -0.689 0.000 0.985 24 V HN 0.830 nan 8.190 nan 0.000 0.436 25 S N 6.197 121.769 115.700 -0.214 0.000 2.293 25 S HA 0.380 4.850 4.470 0.000 0.000 0.154 25 S C -1.417 173.071 174.600 -0.185 0.000 1.602 25 S CA -1.020 57.069 58.200 -0.186 0.000 1.260 25 S CB 1.142 64.257 63.200 -0.142 0.000 1.270 25 S HN 0.644 nan 8.310 nan 0.000 0.416 26 P HA -0.140 nan 4.420 nan 0.000 0.222 26 P C 0.579 177.817 177.300 -0.104 0.000 1.142 26 P CA 1.297 64.258 63.100 -0.232 0.000 0.788 26 P CB -0.065 31.458 31.700 -0.296 0.000 0.767 27 H N -1.668 117.372 119.070 -0.050 0.000 2.575 27 H HA 0.225 4.781 4.556 0.000 0.000 0.267 27 H C 1.949 177.258 175.328 -0.032 0.000 0.966 27 H CA -0.034 55.990 56.048 -0.040 0.000 1.165 27 H CB -0.170 29.560 29.762 -0.053 0.000 1.433 27 H HN 0.003 nan 8.280 nan 0.000 0.544 28 R N 1.072 121.605 120.500 0.056 0.000 2.261 28 R HA -0.066 4.274 4.340 0.000 0.000 0.236 28 R C 1.955 178.278 176.300 0.038 0.000 1.141 28 R CA 0.798 56.915 56.100 0.028 0.000 1.001 28 R CB -0.404 29.887 30.300 -0.015 0.000 0.866 28 R HN 0.320 nan 8.270 nan 0.000 0.468 29 A N 1.227 124.075 122.820 0.046 0.000 1.940 29 A HA -0.219 4.101 4.320 0.000 0.000 0.219 29 A C 2.011 179.626 177.584 0.051 0.000 1.176 29 A CA 1.671 53.733 52.037 0.041 0.000 0.631 29 A CB -0.236 18.799 19.000 0.059 0.000 0.814 29 A HN 0.250 nan 8.150 nan 0.000 0.446 30 K N 0.152 120.584 120.400 0.054 0.000 2.211 30 K HA -0.091 4.229 4.320 0.000 0.000 0.203 30 K C 1.121 177.755 176.600 0.056 0.000 1.050 30 K CA 0.762 57.075 56.287 0.043 0.000 0.945 30 K CB -0.226 32.282 32.500 0.014 0.000 0.732 30 K HN 0.749 nan 8.250 nan 0.000 0.451 31 R N 2.193 122.735 120.500 0.069 0.000 2.758 31 R HA 0.012 4.352 4.340 0.000 0.000 0.263 31 R C -2.395 173.980 176.300 0.124 0.000 1.010 31 R CA -1.030 55.122 56.100 0.087 0.000 1.114 31 R CB -0.552 29.807 30.300 0.099 0.000 0.985 31 R HN -0.161 nan 8.270 nan 0.000 0.439 32 P HA -0.000 nan 4.420 nan 0.000 0.280 32 P C -1.243 176.185 177.300 0.214 0.000 1.244 32 P CA -0.145 63.031 63.100 0.126 0.000 0.784 32 P CB 0.501 32.237 31.700 0.060 0.000 0.913 33 W N 4.837 126.140 121.300 0.006 0.000 2.299 33 W HA 0.226 4.886 4.660 0.000 0.000 0.319 33 W C -0.691 175.826 176.519 -0.002 0.000 1.008 33 W CA -0.507 56.842 57.345 0.006 0.000 1.384 33 W CB 1.259 30.734 29.460 0.026 0.000 1.220 33 W HN 0.442 nan 8.180 nan 0.000 0.402 34 Q N 3.870 123.352 119.800 -0.531 0.000 2.165 34 Q HA 0.231 4.571 4.340 0.000 0.000 0.245 34 Q C 0.853 176.404 176.000 -0.748 0.000 0.841 34 Q CA -0.322 55.191 55.803 -0.483 0.000 1.078 34 Q CB 1.461 30.046 28.738 -0.254 0.000 1.169 34 Q HN 0.475 nan 8.270 nan 0.000 0.475 35 G N 0.698 108.562 108.800 -1.559 0.000 2.695 35 G HA2 0.603 4.563 3.960 0.000 0.000 0.213 35 G HA3 0.603 4.563 3.960 0.000 0.000 0.213 35 G C -0.540 174.030 174.900 -0.549 0.000 1.406 35 G CA -0.528 43.724 45.100 -1.413 0.000 1.049 35 G HN 0.322 nan 8.290 nan 0.000 0.573 36 A N -0.704 122.067 122.820 -0.083 0.000 2.548 36 A HA 0.406 4.726 4.320 0.000 0.000 0.247 36 A C 0.262 178.125 177.584 0.465 0.000 1.067 36 A CA 0.405 52.596 52.037 0.258 0.000 0.757 36 A CB 0.097 19.334 19.000 0.396 0.000 0.996 36 A HN 0.464 nan 8.150 nan 0.000 0.504 37 Q N 1.882 121.836 119.800 0.256 0.000 2.360 37 Q HA 0.270 4.610 4.340 0.000 0.000 0.254 37 Q C -0.280 175.821 176.000 0.168 0.000 0.975 37 Q CA -0.372 55.561 55.803 0.217 0.000 0.912 37 Q CB 0.625 29.442 28.738 0.133 0.000 1.212 37 Q HN 0.741 nan 8.270 nan 0.000 0.452 38 E N 1.414 121.706 120.200 0.152 0.000 2.438 38 E HA 0.006 4.356 4.350 0.000 0.000 0.261 38 E C -0.560 176.070 176.600 0.050 0.000 1.103 38 E CA 0.458 56.907 56.400 0.082 0.000 0.959 38 E CB 0.718 30.429 29.700 0.019 0.000 0.958 38 E HN 0.422 nan 8.360 nan 0.000 0.447 39 T N 3.985 118.558 114.554 0.032 0.000 3.053 39 T HA 0.300 4.650 4.350 0.000 0.000 0.363 39 T C -2.345 172.361 174.700 0.010 0.000 1.239 39 T CA -1.528 60.587 62.100 0.024 0.000 1.071 39 T CB 0.567 69.453 68.868 0.030 0.000 1.089 39 T HN 0.147 nan 8.240 nan 0.000 0.527 40 P HA 0.282 nan 4.420 nan 0.000 0.264 40 P C -0.449 176.865 177.300 0.025 0.000 1.193 40 P CA -0.414 62.696 63.100 0.015 0.000 0.763 40 P CB 0.342 32.053 31.700 0.017 0.000 0.810 41 A N 3.751 126.589 122.820 0.031 0.000 2.524 41 A HA 0.220 4.540 4.320 0.000 0.000 0.250 41 A C 0.539 178.155 177.584 0.055 0.000 1.078 41 A CA -0.342 51.717 52.037 0.036 0.000 0.761 41 A CB -0.373 18.647 19.000 0.034 0.000 1.012 41 A HN 0.571 nan 8.150 nan 0.000 0.500 42 K N 2.761 123.188 120.400 0.044 0.000 2.414 42 K HA 0.188 4.508 4.320 0.000 0.000 0.272 42 K C 0.797 177.437 176.600 0.066 0.000 0.993 42 K CA 0.318 56.635 56.287 0.050 0.000 0.964 42 K CB 0.398 32.921 32.500 0.038 0.000 0.925 42 K HN 0.819 nan 8.250 nan 0.000 0.487 43 Q N 1.568 121.413 119.800 0.074 0.000 0.955 43 Q HA -0.002 4.338 4.340 0.000 0.000 0.826 43 Q C -0.206 175.834 176.000 0.067 0.000 0.874 43 Q CA -0.150 55.706 55.803 0.090 0.000 0.885 43 Q CB -0.637 28.161 28.738 0.100 0.000 1.233 43 Q HN 0.342 nan 8.270 nan 0.000 0.223 44 V N 1.745 121.695 119.914 0.059 0.000 3.160 44 V HA -0.184 3.936 4.120 0.000 0.000 0.282 44 V C -0.172 175.950 176.094 0.046 0.000 1.305 44 V CA 0.984 63.313 62.300 0.048 0.000 1.365 44 V CB -1.404 30.444 31.823 0.042 0.000 0.790 44 V HN 0.367 nan 8.190 nan 0.000 0.420 45 L N 7.527 128.778 121.223 0.048 0.000 2.466 45 L HA 0.749 5.089 4.340 0.000 0.000 0.258 45 L C -2.350 174.561 176.870 0.068 0.000 0.973 45 L CA -1.157 53.722 54.840 0.064 0.000 0.826 45 L CB 3.051 45.140 42.059 0.050 0.000 1.372 45 L HN 0.490 nan 8.230 nan 0.000 0.409 46 P HA 0.392 nan 4.420 nan 0.000 0.287 46 P C -0.302 177.065 177.300 0.112 0.000 1.279 46 P CA -0.640 62.503 63.100 0.071 0.000 0.867 46 P CB 1.840 33.553 31.700 0.021 0.000 1.127 47 A N 0.823 123.696 122.820 0.089 0.000 1.933 47 A HA -0.113 4.207 4.320 0.000 0.000 0.218 47 A C 1.043 178.743 177.584 0.194 0.000 1.175 47 A CA 1.281 53.386 52.037 0.114 0.000 0.628 47 A CB -0.883 18.161 19.000 0.073 0.000 0.814 47 A HN 0.740 nan 8.150 nan 0.000 0.444 48 H N -0.570 118.505 119.070 0.008 0.000 2.589 48 H HA 0.404 4.960 4.556 0.000 0.000 0.351 48 H C -1.978 173.247 175.328 -0.172 0.000 1.074 48 H CA -0.697 55.322 56.048 -0.048 0.000 1.203 48 H CB 1.456 31.189 29.762 -0.048 0.000 1.558 48 H HN 0.232 nan 8.280 nan 0.000 0.522 49 D N 6.410 126.232 120.400 -0.964 0.000 2.440 49 D HA 0.221 4.861 4.640 0.000 0.000 0.239 49 D C -1.895 173.899 176.300 -0.842 0.000 1.084 49 D CA -2.602 50.877 54.000 -0.869 0.000 0.843 49 D CB 2.132 42.308 40.800 -1.040 0.000 1.097 49 D HN 0.266 nan 8.370 nan 0.000 0.531 50 P HA -0.089 nan 4.420 nan 0.000 0.218 50 P C 0.293 177.475 177.300 -0.196 0.000 1.146 50 P CA 1.060 63.991 63.100 -0.282 0.000 0.813 50 P CB 0.417 32.039 31.700 -0.130 0.000 0.778 51 D N -2.161 118.098 120.400 -0.234 0.000 2.366 51 D HA -0.008 4.632 4.640 0.000 0.000 0.205 51 D C 0.479 176.619 176.300 -0.266 0.000 1.022 51 D CA 0.057 53.931 54.000 -0.211 0.000 0.868 51 D CB -0.634 40.044 40.800 -0.205 0.000 0.953 51 D HN 0.110 nan 8.370 nan 0.000 0.514 52 C N 2.200 121.353 119.300 -0.245 0.000 2.519 52 C HA -0.088 4.372 4.460 0.000 0.000 0.402 52 C C 1.762 176.766 174.990 0.023 0.000 1.475 52 C CA -0.388 58.561 59.018 -0.115 0.000 1.504 52 C CB -1.644 26.074 27.740 -0.036 0.000 2.454 52 C HN 0.113 nan 8.230 nan 0.000 0.615 53 F N 4.163 124.152 119.950 0.066 0.000 2.408 53 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 53 F C 1.675 177.508 175.800 0.054 0.000 1.090 53 F CA 1.153 59.187 58.000 0.056 0.000 1.427 53 F CB -0.394 38.656 39.000 0.084 0.000 1.070 53 F HN 0.495 nan 8.300 nan 0.000 0.549 54 L N -1.916 119.469 121.223 0.270 0.000 2.640 54 L HA 0.119 4.459 4.340 0.000 0.000 0.230 54 L C 0.762 177.649 176.870 0.027 0.000 1.123 54 L CA -0.006 54.927 54.840 0.155 0.000 0.900 54 L CB -0.599 41.545 42.059 0.141 0.000 1.146 54 L HN -0.051 nan 8.230 nan 0.000 0.484 55 C N 0.508 119.897 119.300 0.148 0.000 2.595 55 C HA 0.607 5.067 4.460 0.000 0.000 0.384 55 C C 1.249 176.363 174.990 0.207 0.000 1.289 55 C CA -1.203 57.959 59.018 0.241 0.000 2.372 55 C CB 0.485 28.375 27.740 0.250 0.000 2.593 55 C HN 0.500 nan 8.230 nan 0.000 0.639 56 A N 1.758 124.591 122.820 0.021 0.000 2.520 56 A HA 0.453 4.773 4.320 0.000 0.000 0.245 56 A C 1.345 178.859 177.584 -0.117 0.000 1.072 56 A CA 0.680 52.554 52.037 -0.271 0.000 0.761 56 A CB -0.631 17.963 19.000 -0.677 0.000 1.004 56 A HN 2.264 nan 8.150 nan 0.000 0.499 57 G N 2.123 110.860 108.800 -0.105 0.000 2.175 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 57 G C 0.188 175.089 174.900 0.003 0.000 0.979 57 G CA 0.576 45.632 45.100 -0.072 0.000 0.663 57 G HN 0.848 nan 8.290 nan 0.000 0.533 58 N N -0.584 118.152 118.700 0.059 0.000 2.458 58 N HA 0.633 5.373 4.740 0.000 0.000 0.271 58 N C 0.462 176.008 175.510 0.060 0.000 1.210 58 N CA 0.140 53.242 53.050 0.087 0.000 0.978 58 N CB 1.638 40.200 38.487 0.124 0.000 1.206 58 N HN 0.711 nan 8.380 nan 0.000 0.536 59 V N -1.571 118.394 119.914 0.086 0.000 2.612 59 V HA 0.601 4.721 4.120 0.000 0.000 0.301 59 V C 0.485 176.661 176.094 0.137 0.000 1.046 59 V CA -0.907 61.430 62.300 0.062 0.000 0.946 59 V CB 1.293 33.146 31.823 0.050 0.000 1.003 59 V HN 0.416 nan 8.190 nan 0.000 0.459 60 R N 1.642 122.128 120.500 -0.025 0.000 2.543 60 R HA 0.412 4.752 4.340 0.000 0.000 0.268 60 R C 1.212 177.193 176.300 -0.532 0.000 1.067 60 R CA -0.259 55.695 56.100 -0.244 0.000 1.142 60 R CB 1.619 31.750 30.300 -0.283 0.000 1.110 60 R HN 0.661 nan 8.270 nan 0.000 0.549 61 V N 1.185 120.257 119.914 -1.404 0.000 2.613 61 V HA -0.253 3.867 4.120 0.000 0.000 0.259 61 V C 1.766 177.690 176.094 -0.283 0.000 1.099 61 V CA 2.744 64.464 62.300 -0.967 0.000 1.115 61 V CB -0.503 30.853 31.823 -0.778 0.000 0.686 61 V HN 1.013 nan 8.190 nan 0.000 0.481 62 T N -3.966 110.442 114.554 -0.243 0.000 3.105 62 T HA 0.473 4.823 4.350 0.000 0.000 0.253 62 T C 1.391 176.031 174.700 -0.100 0.000 1.047 62 T CA 0.780 62.798 62.100 -0.136 0.000 0.944 62 T CB 0.652 69.416 68.868 -0.173 0.000 1.016 62 T HN 1.140 nan 8.240 nan 0.000 0.544 63 G N 1.324 110.070 108.800 -0.091 0.000 2.284 63 G HA2 -0.211 3.749 3.960 0.000 0.000 0.230 63 G HA3 -0.211 3.749 3.960 0.000 0.000 0.230 63 G C -0.197 174.668 174.900 -0.058 0.000 1.021 63 G CA -0.112 44.958 45.100 -0.050 0.000 0.619 63 G HN 0.587 nan 8.290 nan 0.000 0.510 64 D N 1.398 121.743 120.400 -0.092 0.000 2.424 64 D HA 0.300 4.940 4.640 0.000 0.000 0.244 64 D C 0.347 176.594 176.300 -0.088 0.000 1.134 64 D CA 0.499 54.444 54.000 -0.091 0.000 0.881 64 D CB 1.157 41.888 40.800 -0.115 0.000 1.191 64 D HN 0.376 nan 8.370 nan 0.000 0.445 65 K N 2.423 122.783 120.400 -0.066 0.000 2.211 65 K HA 0.127 4.447 4.320 0.000 0.000 0.275 65 K C -0.419 176.129 176.600 -0.087 0.000 1.024 65 K CA -0.705 55.547 56.287 -0.060 0.000 0.887 65 K CB 0.707 33.183 32.500 -0.039 0.000 1.084 65 K HN 0.255 nan 8.250 nan 0.000 0.463 66 N N 4.647 123.278 118.700 -0.115 0.000 2.529 66 N HA 0.242 4.982 4.740 0.000 0.000 0.278 66 N C -2.460 172.928 175.510 -0.203 0.000 1.146 66 N CA -1.562 51.353 53.050 -0.224 0.000 0.980 66 N CB 0.774 39.136 38.487 -0.208 0.000 1.124 66 N HN 0.428 nan 8.380 nan 0.000 0.458 67 P HA 0.060 nan 4.420 nan 0.000 0.271 67 P C -0.444 176.793 177.300 -0.106 0.000 1.244 67 P CA -0.092 62.922 63.100 -0.143 0.000 0.793 67 P CB 0.525 32.161 31.700 -0.107 0.000 0.984 68 D N 0.323 120.670 120.400 -0.088 0.000 2.934 68 D HA 0.046 4.686 4.640 0.000 0.000 0.237 68 D C 0.146 176.377 176.300 -0.117 0.000 1.158 68 D CA 0.077 53.995 54.000 -0.137 0.000 0.971 68 D CB -1.142 39.591 40.800 -0.110 0.000 1.123 68 D HN 0.405 nan 8.370 nan 0.000 0.467 69 Y N -0.620 119.591 120.300 -0.149 0.000 2.497 69 Y HA 0.167 4.717 4.550 -0.000 0.000 0.334 69 Y C 1.347 177.233 175.900 -0.023 0.000 1.199 69 Y CA -0.343 57.708 58.100 -0.081 0.000 1.425 69 Y CB 0.609 39.016 38.460 -0.088 0.000 1.291 69 Y HN -0.079 nan 8.280 nan 0.000 0.562 70 T N -0.213 114.407 114.554 0.109 0.000 2.959 70 T HA 0.448 4.798 4.350 0.000 0.000 0.254 70 T C 0.857 175.639 174.700 0.137 0.000 1.003 70 T CA 0.170 62.296 62.100 0.044 0.000 0.950 70 T CB 0.007 68.883 68.868 0.013 0.000 1.090 70 T HN 0.872 nan 8.240 nan 0.000 0.503 71 G N 1.987 110.928 108.800 0.236 0.000 3.434 71 G HA2 0.525 4.485 3.960 0.000 0.000 0.197 71 G HA3 0.525 4.485 3.960 0.000 0.000 0.197 71 G C 0.109 175.186 174.900 0.296 0.000 1.559 71 G CA 0.234 45.451 45.100 0.195 0.000 0.852 71 G HN 0.602 nan 8.290 nan 0.000 0.682 72 T N -2.923 111.742 114.554 0.185 0.000 2.912 72 T HA 0.605 4.955 4.350 0.000 0.000 0.280 72 T C -1.134 173.608 174.700 0.070 0.000 0.989 72 T CA -0.546 61.636 62.100 0.137 0.000 0.995 72 T CB 1.928 70.823 68.868 0.045 0.000 1.077 72 T HN 0.781 nan 8.240 nan 0.000 0.531 73 Y N -0.253 119.892 120.300 -0.258 0.000 2.482 73 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 73 Y C -2.124 173.664 175.900 -0.186 0.000 1.091 73 Y CA -1.270 56.617 58.100 -0.355 0.000 1.027 73 Y CB 1.416 39.233 38.460 -1.072 0.000 1.306 73 Y HN 0.722 nan 8.280 nan 0.000 0.446 74 V N 7.337 126.871 119.914 -0.633 0.000 2.709 74 V HA 0.718 4.838 4.120 0.000 0.000 0.308 74 V C -1.115 174.627 176.094 -0.586 0.000 1.062 74 V CA -0.753 61.193 62.300 -0.589 0.000 0.901 74 V CB 1.716 33.374 31.823 -0.276 0.000 1.003 74 V HN 0.695 nan 8.190 nan 0.000 0.425 75 F N 0.189 119.792 119.950 -0.577 0.000 2.686 75 F HA 0.721 5.248 4.527 0.000 0.000 0.311 75 F C -0.269 175.404 175.800 -0.211 0.000 1.128 75 F CA -0.946 56.838 58.000 -0.359 0.000 0.946 75 F CB 1.165 39.964 39.000 -0.336 0.000 1.336 75 F HN 0.284 nan 8.300 nan 0.000 0.457 76 T N 2.222 116.785 114.554 0.014 0.000 2.870 76 T HA 0.097 4.447 4.350 0.000 0.000 0.300 76 T C 0.058 174.768 174.700 0.016 0.000 0.989 76 T CA -0.257 61.806 62.100 -0.062 0.000 1.139 76 T CB 0.049 68.902 68.868 -0.024 0.000 0.920 76 T HN 0.673 nan 8.240 nan 0.000 0.537 77 N N 2.686 121.313 118.700 -0.122 0.000 2.357 77 N HA -0.086 4.654 4.740 0.000 0.000 0.257 77 N C 0.760 176.275 175.510 0.008 0.000 1.250 77 N CA 0.108 53.144 53.050 -0.022 0.000 0.862 77 N CB 0.600 39.052 38.487 -0.057 0.000 1.066 77 N HN 0.500 nan 8.380 nan 0.000 0.468 78 D N 2.460 122.889 120.400 0.048 0.000 2.263 78 D HA -0.134 4.506 4.640 0.000 0.000 0.208 78 D C -0.100 175.755 176.300 -0.742 0.000 0.971 78 D CA 1.261 55.062 54.000 -0.331 0.000 0.867 78 D CB 0.065 40.633 40.800 -0.388 0.000 0.929 78 D HN 0.478 nan 8.370 nan 0.000 0.492 79 F N 0.375 120.317 119.950 -0.013 0.000 2.564 79 F HA 0.405 4.932 4.527 0.000 0.000 0.329 79 F C 0.312 176.051 175.800 -0.102 0.000 1.458 79 F CA -0.984 56.992 58.000 -0.040 0.000 1.117 79 F CB 0.451 39.446 39.000 -0.008 0.000 1.383 79 F HN -0.267 nan 8.300 nan 0.000 0.571 80 A N 0.527 123.296 122.820 -0.085 0.000 2.540 80 A HA 0.435 4.755 4.320 0.000 0.000 0.239 80 A C 1.418 178.822 177.584 -0.301 0.000 1.061 80 A CA 0.626 52.528 52.037 -0.226 0.000 0.758 80 A CB 0.365 19.241 19.000 -0.207 0.000 0.991 80 A HN 0.752 nan 8.150 nan 0.000 0.502 81 A N 2.425 124.871 122.820 -0.623 0.000 2.119 81 A HA 0.422 4.742 4.320 0.000 0.000 0.216 81 A C 0.588 177.972 177.584 -0.334 0.000 1.152 81 A CA 0.810 52.508 52.037 -0.564 0.000 0.708 81 A CB -0.279 18.100 19.000 -1.035 0.000 0.805 81 A HN 0.726 nan 8.150 nan 0.000 0.460 82 L N -0.611 120.418 121.223 -0.324 0.000 2.393 82 L HA 0.595 4.935 4.340 0.000 0.000 0.260 82 L C -0.711 176.083 176.870 -0.126 0.000 1.002 82 L CA -0.651 54.094 54.840 -0.158 0.000 0.818 82 L CB 2.056 44.044 42.059 -0.118 0.000 1.369 82 L HN 0.070 nan 8.230 nan 0.000 0.412 83 M N 0.276 119.847 119.600 -0.049 0.000 2.535 83 M HA 0.292 4.772 4.480 0.000 0.000 0.314 83 M C 0.884 177.209 176.300 0.042 0.000 1.153 83 M CA -0.577 54.711 55.300 -0.021 0.000 0.924 83 M CB 1.774 34.366 32.600 -0.014 0.000 1.710 83 M HN 0.730 nan 8.290 nan 0.000 0.451 84 S N 0.212 115.954 115.700 0.069 0.000 2.474 84 S HA -0.126 4.344 4.470 0.000 0.000 0.235 84 S C 0.501 175.158 174.600 0.095 0.000 0.997 84 S CA 1.584 59.868 58.200 0.140 0.000 0.949 84 S CB -0.451 62.818 63.200 0.115 0.000 0.766 84 S HN 0.746 nan 8.310 nan 0.000 0.517 85 D N -0.136 120.297 120.400 0.056 0.000 2.599 85 D HA 0.182 4.822 4.640 0.000 0.000 0.249 85 D C -0.299 176.021 176.300 0.034 0.000 1.313 85 D CA -0.380 53.644 54.000 0.041 0.000 0.815 85 D CB -0.673 40.141 40.800 0.023 0.000 1.077 85 D HN 0.110 nan 8.370 nan 0.000 0.492 86 T N 2.476 117.053 114.554 0.040 0.000 2.946 86 T HA 0.203 4.553 4.350 0.000 0.000 0.311 86 T C -2.131 172.587 174.700 0.030 0.000 1.063 86 T CA -0.524 61.594 62.100 0.030 0.000 1.139 86 T CB 0.594 69.481 68.868 0.032 0.000 0.994 86 T HN 0.090 nan 8.240 nan 0.000 0.547 87 P HA 0.205 nan 4.420 nan 0.000 0.272 87 P C -0.365 176.946 177.300 0.018 0.000 1.230 87 P CA -0.470 62.639 63.100 0.017 0.000 0.788 87 P CB 0.403 32.108 31.700 0.010 0.000 0.949 88 D N -0.032 120.378 120.400 0.017 0.000 2.414 88 D HA 0.268 4.908 4.640 0.000 0.000 0.242 88 D C 0.356 176.660 176.300 0.006 0.000 1.129 88 D CA 0.269 54.279 54.000 0.016 0.000 0.885 88 D CB 0.389 41.198 40.800 0.015 0.000 1.198 88 D HN 0.303 nan 8.370 nan 0.000 0.437 89 A N 3.029 125.850 122.820 0.002 0.000 2.340 89 A HA 0.467 4.787 4.320 0.000 0.000 0.268 89 A C -2.140 175.439 177.584 -0.008 0.000 1.100 89 A CA -1.144 50.889 52.037 -0.007 0.000 0.803 89 A CB 0.057 19.047 19.000 -0.017 0.000 1.043 89 A HN 0.361 nan 8.150 nan 0.000 0.488 90 P HA 0.198 nan 4.420 nan 0.000 0.275 90 P C -0.383 176.906 177.300 -0.019 0.000 1.276 90 P CA 0.031 63.122 63.100 -0.016 0.000 0.782 90 P CB 0.479 32.169 31.700 -0.017 0.000 0.851 91 E N 2.607 122.794 120.200 -0.021 0.000 2.390 91 E HA 0.363 4.713 4.350 0.000 0.000 0.261 91 E C -0.080 176.485 176.600 -0.058 0.000 1.076 91 E CA -0.027 56.360 56.400 -0.021 0.000 0.905 91 E CB 0.529 30.223 29.700 -0.009 0.000 0.984 91 E HN 0.565 nan 8.360 nan 0.000 0.427 92 S N 1.887 117.559 115.700 -0.047 0.000 2.636 92 S HA 0.264 4.734 4.470 0.000 0.000 0.268 92 S C -0.520 174.101 174.600 0.035 0.000 1.159 92 S CA -0.859 57.283 58.200 -0.097 0.000 0.815 92 S CB 0.859 64.027 63.200 -0.054 0.000 1.130 92 S HN 0.593 nan 8.310 nan 0.000 0.471 93 H N 0.287 119.356 119.070 -0.001 0.000 2.586 93 H HA 0.380 4.936 4.556 0.000 0.000 0.273 93 H C -0.065 175.262 175.328 -0.002 0.000 0.997 93 H CA -0.084 55.964 56.048 -0.001 0.000 1.177 93 H CB -0.358 29.405 29.762 0.001 0.000 1.471 93 H HN 0.691 nan 8.280 nan 0.000 0.538 94 D N 3.308 123.767 120.400 0.098 0.000 2.662 94 D HA -0.072 4.568 4.640 0.000 0.000 0.237 94 D C -1.342 174.986 176.300 0.046 0.000 1.154 94 D CA -0.771 53.261 54.000 0.054 0.000 0.861 94 D CB 1.266 42.082 40.800 0.028 0.000 1.146 94 D HN 0.171 nan 8.370 nan 0.000 0.518 95 P HA -0.002 nan 4.420 nan 0.000 0.236 95 P C 1.313 178.621 177.300 0.013 0.000 1.177 95 P CA 0.480 63.593 63.100 0.022 0.000 0.773 95 P CB 0.506 32.216 31.700 0.016 0.000 0.878 96 L N -1.972 119.259 121.223 0.013 0.000 2.433 96 L HA 0.285 4.625 4.340 0.000 0.000 0.200 96 L C 1.284 178.158 176.870 0.006 0.000 1.059 96 L CA 0.570 55.415 54.840 0.007 0.000 0.835 96 L CB -0.062 42.001 42.059 0.006 0.000 1.076 96 L HN -0.176 nan 8.230 nan 0.000 0.481 97 M N 1.050 120.655 119.600 0.007 0.000 2.022 97 M HA 0.385 4.864 4.480 0.000 0.000 0.298 97 M C -0.919 175.384 176.300 0.005 0.000 0.909 97 M CA -0.211 55.092 55.300 0.004 0.000 0.914 97 M CB 1.801 34.403 32.600 0.002 0.000 1.486 97 M HN 0.101 nan 8.290 nan 0.000 0.415 98 R N 1.654 122.156 120.500 0.003 0.000 2.799 98 R HA 0.949 5.289 4.340 0.000 0.000 0.270 98 R C -1.182 175.113 176.300 -0.007 0.000 1.010 98 R CA -0.837 55.265 56.100 0.004 0.000 0.916 98 R CB 1.534 31.847 30.300 0.021 0.000 1.228 98 R HN 0.783 nan 8.270 nan 0.000 0.469 99 C N -0.964 118.329 119.300 -0.011 0.000 3.236 99 C HA 0.735 5.195 4.460 0.000 0.000 0.312 99 C C -1.044 173.927 174.990 -0.030 0.000 1.374 99 C CA -0.724 58.277 59.018 -0.028 0.000 1.455 99 C CB 1.723 29.446 27.740 -0.029 0.000 1.834 99 C HN 0.956 nan 8.230 nan 0.000 0.460 100 Q N 0.626 120.391 119.800 -0.058 0.000 2.456 100 Q HA 0.571 4.911 4.340 0.000 0.000 0.283 100 Q C -0.640 175.312 176.000 -0.080 0.000 1.084 100 Q CA -0.408 55.359 55.803 -0.060 0.000 0.801 100 Q CB 2.648 31.336 28.738 -0.082 0.000 1.434 100 Q HN 0.875 nan 8.270 nan 0.000 0.419 101 S N 0.527 116.201 115.700 -0.043 0.000 2.584 101 S HA 0.496 4.966 4.470 0.000 0.000 0.270 101 S C -0.565 174.003 174.600 -0.054 0.000 1.346 101 S CA -0.412 57.774 58.200 -0.023 0.000 1.018 101 S CB 0.689 63.904 63.200 0.025 0.000 0.899 101 S HN 0.598 nan 8.310 nan 0.000 0.542 102 A N 2.238 125.060 122.820 0.003 0.000 2.442 102 A HA 0.654 4.974 4.320 0.000 0.000 0.284 102 A C -0.363 177.330 177.584 0.182 0.000 1.058 102 A CA -0.869 51.212 52.037 0.074 0.000 0.738 102 A CB 0.980 19.943 19.000 -0.063 0.000 1.242 102 A HN 0.761 nan 8.150 nan 0.000 0.421 103 R N 0.739 121.416 120.500 0.294 0.000 2.919 103 R HA 0.919 5.259 4.340 0.000 0.000 0.260 103 R C 0.470 176.870 176.300 0.166 0.000 1.067 103 R CA -0.052 56.184 56.100 0.227 0.000 1.003 103 R CB 2.181 32.626 30.300 0.242 0.000 1.192 103 R HN 1.507 nan 8.270 nan 0.000 0.488 104 G N -0.623 108.195 108.800 0.029 0.000 2.334 104 G HA2 0.242 4.202 3.960 0.000 0.000 0.249 104 G HA3 0.242 4.202 3.960 0.000 0.000 0.249 104 G C -1.229 173.493 174.900 -0.298 0.000 1.327 104 G CA 0.033 44.862 45.100 -0.453 0.000 0.979 104 G HN 0.654 nan 8.290 nan 0.000 0.471 105 T N -1.513 112.820 114.554 -0.367 0.000 2.718 105 T HA 0.700 5.050 4.350 0.000 0.000 0.306 105 T C -1.608 172.944 174.700 -0.247 0.000 1.485 105 T CA 0.588 62.548 62.100 -0.233 0.000 0.997 105 T CB 1.321 70.108 68.868 -0.135 0.000 1.504 105 T HN 1.440 nan 8.240 nan 0.000 0.497 106 S N 0.828 116.385 115.700 -0.239 0.000 2.575 106 S HA 0.712 5.182 4.470 0.000 0.000 0.278 106 S C -1.092 173.432 174.600 -0.126 0.000 1.139 106 S CA -0.870 57.193 58.200 -0.227 0.000 0.954 106 S CB 1.611 64.441 63.200 -0.617 0.000 1.054 106 S HN 0.690 nan 8.310 nan 0.000 0.483 107 R N 0.925 121.395 120.500 -0.051 0.000 2.854 107 R HA 0.806 5.146 4.340 0.000 0.000 0.271 107 R C -1.355 174.771 176.300 -0.290 0.000 0.994 107 R CA -0.945 55.031 56.100 -0.207 0.000 0.945 107 R CB 1.656 31.837 30.300 -0.199 0.000 1.194 107 R HN 0.377 nan 8.270 nan 0.000 0.476 108 V N 2.941 122.475 119.914 -0.632 0.000 2.581 108 V HA 0.546 4.666 4.120 0.000 0.000 0.303 108 V C -0.420 175.280 176.094 -0.656 0.000 1.041 108 V CA -0.705 61.179 62.300 -0.694 0.000 0.907 108 V CB 1.822 32.969 31.823 -1.127 0.000 0.994 108 V HN 0.547 nan 8.190 nan 0.000 0.442 109 I N 2.804 123.140 120.570 -0.390 0.000 2.466 109 I HA 0.432 4.602 4.170 0.000 0.000 0.289 109 I C -0.577 175.415 176.117 -0.208 0.000 1.026 109 I CA -0.247 60.893 61.300 -0.266 0.000 1.078 109 I CB 1.793 39.760 38.000 -0.054 0.000 1.249 109 I HN 0.454 nan 8.210 nan 0.000 0.429 110 C N 5.478 124.706 119.300 -0.120 0.000 2.303 110 C HA 0.273 4.733 4.460 0.000 0.000 0.341 110 C C 1.675 176.784 174.990 0.198 0.000 1.244 110 C CA -0.441 58.590 59.018 0.021 0.000 1.765 110 C CB -0.561 27.201 27.740 0.037 0.000 2.379 110 C HN 0.694 nan 8.230 nan 0.000 0.530 111 F N 2.261 122.310 119.950 0.164 0.000 2.120 111 F HA -0.052 4.475 4.527 0.000 0.000 0.300 111 F C 1.720 177.607 175.800 0.145 0.000 1.095 111 F CA 1.580 59.636 58.000 0.093 0.000 1.249 111 F CB -0.680 38.363 39.000 0.072 0.000 0.995 111 F HN 0.699 nan 8.300 nan 0.000 0.480 112 S N -2.072 113.919 115.700 0.485 0.000 2.636 112 S HA 0.399 4.869 4.470 0.000 0.000 0.268 112 S C -2.524 172.465 174.600 0.647 0.000 1.159 112 S CA -0.892 57.576 58.200 0.448 0.000 0.815 112 S CB 1.686 65.032 63.200 0.244 0.000 1.130 112 S HN -0.214 nan 8.310 nan 0.000 0.471 113 P HA 0.060 nan 4.420 nan 0.000 0.222 113 P C -0.000 177.471 177.300 0.285 0.000 1.153 113 P CA 0.747 63.937 63.100 0.149 0.000 0.798 113 P CB -0.415 31.120 31.700 -0.274 0.000 0.796 114 D N 0.078 120.576 120.400 0.163 0.000 2.346 114 D HA -0.099 4.541 4.640 0.000 0.000 0.267 114 D C 1.068 177.318 176.300 -0.083 0.000 1.320 114 D CA 0.111 54.157 54.000 0.076 0.000 0.951 114 D CB 0.016 40.837 40.800 0.034 0.000 1.079 114 D HN 0.087 nan 8.370 nan 0.000 0.509 115 H N 2.360 121.320 119.070 -0.185 0.000 2.460 115 H HA -0.168 4.388 4.556 0.000 0.000 0.297 115 H C 1.808 176.980 175.328 -0.260 0.000 1.103 115 H CA 2.347 58.161 56.048 -0.390 0.000 1.292 115 H CB 0.516 30.228 29.762 -0.083 0.000 1.376 115 H HN 0.371 nan 8.280 nan 0.000 0.531 116 S N -1.204 114.409 115.700 -0.145 0.000 2.483 116 S HA 0.092 4.562 4.470 0.000 0.000 0.221 116 S C 0.812 175.339 174.600 -0.121 0.000 1.030 116 S CA -0.385 57.737 58.200 -0.131 0.000 0.925 116 S CB 0.263 63.452 63.200 -0.018 0.000 0.795 116 S HN 0.147 nan 8.310 nan 0.000 0.511 117 K N 3.767 124.108 120.400 -0.100 0.000 2.338 117 K HA 0.183 4.503 4.320 0.000 0.000 0.290 117 K C 0.187 176.756 176.600 -0.051 0.000 1.069 117 K CA 0.086 56.324 56.287 -0.082 0.000 0.941 117 K CB 0.645 33.115 32.500 -0.050 0.000 1.023 117 K HN 0.576 nan 8.250 nan 0.000 0.477 118 T N -0.323 114.192 114.554 -0.064 0.000 2.824 118 T HA 0.211 4.561 4.350 0.000 0.000 0.277 118 T C 1.818 176.527 174.700 0.015 0.000 0.975 118 T CA -0.909 61.203 62.100 0.020 0.000 0.966 118 T CB 0.719 69.594 68.868 0.011 0.000 1.054 118 T HN 0.398 nan 8.240 nan 0.000 0.533 119 L N 1.095 122.375 121.223 0.095 0.000 1.987 119 L HA -0.107 4.233 4.340 0.000 0.000 0.230 119 L C -0.168 176.674 176.870 -0.047 0.000 1.089 119 L CA 2.010 56.853 54.840 0.006 0.000 0.802 119 L CB -1.831 40.273 42.059 0.075 0.000 0.905 119 L HN 0.604 nan 8.230 nan 0.000 0.441 120 P HA -0.184 nan 4.420 nan 0.000 0.222 120 P C 0.716 177.878 177.300 -0.231 0.000 1.142 120 P CA 1.544 64.601 63.100 -0.071 0.000 0.788 120 P CB -0.102 31.641 31.700 0.071 0.000 0.767 121 E N -1.205 118.808 120.200 -0.313 0.000 2.474 121 E HA 0.153 4.503 4.350 0.000 0.000 0.195 121 E C 0.663 177.163 176.600 -0.167 0.000 1.039 121 E CA -0.268 55.936 56.400 -0.328 0.000 0.881 121 E CB -0.041 29.393 29.700 -0.443 0.000 0.970 121 E HN 0.275 nan 8.360 nan 0.000 0.486 122 L N 1.610 122.760 121.223 -0.122 0.000 2.439 122 L HA 0.189 4.529 4.340 0.000 0.000 0.261 122 L C 0.781 177.604 176.870 -0.078 0.000 1.153 122 L CA -0.730 54.059 54.840 -0.084 0.000 0.808 122 L CB 0.920 42.934 42.059 -0.075 0.000 1.126 122 L HN 0.039 nan 8.230 nan 0.000 0.460 123 S N 0.276 115.939 115.700 -0.061 0.000 2.603 123 S HA 0.151 4.621 4.470 0.000 0.000 0.268 123 S C 1.073 175.638 174.600 -0.058 0.000 1.317 123 S CA -0.888 57.281 58.200 -0.052 0.000 1.012 123 S CB 1.492 64.670 63.200 -0.038 0.000 0.926 123 S HN 0.350 nan 8.310 nan 0.000 0.539 124 V N 2.346 122.231 119.914 -0.049 0.000 2.324 124 V HA -0.236 3.884 4.120 0.000 0.000 0.250 124 V C 2.942 179.004 176.094 -0.053 0.000 1.060 124 V CA 2.547 64.817 62.300 -0.050 0.000 1.042 124 V CB -1.706 30.098 31.823 -0.032 0.000 0.650 124 V HN 1.034 nan 8.190 nan 0.000 0.450 125 A N -0.397 122.397 122.820 -0.042 0.000 1.933 125 A HA -0.095 4.225 4.320 0.000 0.000 0.218 125 A C 2.393 179.944 177.584 -0.055 0.000 1.175 125 A CA 2.036 54.049 52.037 -0.041 0.000 0.628 125 A CB -0.693 18.290 19.000 -0.027 0.000 0.814 125 A HN 0.594 nan 8.150 nan 0.000 0.444 126 A N -0.413 122.373 122.820 -0.057 0.000 1.930 126 A HA 0.049 4.369 4.320 0.000 0.000 0.217 126 A C 2.126 179.638 177.584 -0.120 0.000 1.175 126 A CA 1.310 53.308 52.037 -0.064 0.000 0.627 126 A CB -0.518 18.456 19.000 -0.042 0.000 0.815 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 L N -0.778 120.361 121.223 -0.139 0.000 2.093 127 L HA -0.139 4.201 4.340 0.000 0.000 0.208 127 L C 2.696 179.428 176.870 -0.229 0.000 1.085 127 L CA 1.620 56.332 54.840 -0.214 0.000 0.755 127 L CB -0.751 41.209 42.059 -0.166 0.000 0.904 127 L HN 0.313 nan 8.230 nan 0.000 0.435 128 T N -1.138 113.328 114.554 -0.147 0.000 2.788 128 T HA -0.202 4.148 4.350 0.000 0.000 0.268 128 T C 1.764 176.378 174.700 -0.145 0.000 1.044 128 T CA 1.257 63.284 62.100 -0.122 0.000 1.139 128 T CB -0.074 68.752 68.868 -0.070 0.000 0.867 128 T HN 0.188 nan 8.240 nan 0.000 0.454 129 E N 0.632 120.748 120.200 -0.140 0.000 2.150 129 E HA 0.035 4.385 4.350 0.000 0.000 0.193 129 E C 1.946 178.416 176.600 -0.217 0.000 0.985 129 E CA 0.584 56.906 56.400 -0.130 0.000 0.814 129 E CB -0.320 29.333 29.700 -0.079 0.000 0.752 129 E HN 0.505 nan 8.360 nan 0.000 0.466 130 I N -0.640 119.723 120.570 -0.345 0.000 2.252 130 I HA -0.244 3.926 4.170 0.000 0.000 0.245 130 I C 1.976 177.582 176.117 -0.851 0.000 1.102 130 I CA 0.592 61.516 61.300 -0.627 0.000 1.385 130 I CB -0.127 37.377 38.000 -0.827 0.000 1.064 130 I HN 0.019 nan 8.210 nan 0.000 0.414 131 V N 0.991 120.549 119.914 -0.593 0.000 2.287 131 V HA -0.338 3.782 4.120 0.000 0.000 0.248 131 V C 2.503 178.534 176.094 -0.106 0.000 1.053 131 V CA 2.078 64.225 62.300 -0.255 0.000 1.027 131 V CB -0.807 30.967 31.823 -0.083 0.000 0.646 131 V HN 0.425 nan 8.190 nan 0.000 0.447 132 K N -0.105 120.214 120.400 -0.134 0.000 2.074 132 K HA -0.221 4.099 4.320 0.000 0.000 0.209 132 K C 2.153 178.716 176.600 -0.060 0.000 1.048 132 K CA 2.135 58.377 56.287 -0.075 0.000 0.926 132 K CB -0.311 32.145 32.500 -0.072 0.000 0.713 132 K HN 0.540 nan 8.250 nan 0.000 0.444 133 T N 0.080 114.563 114.554 -0.119 0.000 2.777 133 T HA -0.131 4.219 4.350 0.000 0.000 0.266 133 T C 1.295 176.020 174.700 0.040 0.000 1.040 133 T CA 1.100 63.157 62.100 -0.071 0.000 1.141 133 T CB -0.244 68.556 68.868 -0.113 0.000 0.868 133 T HN 0.345 nan 8.240 nan 0.000 0.444 134 W N 2.297 123.561 121.300 -0.060 0.000 2.318 134 W HA -0.112 4.548 4.660 -0.000 0.000 0.313 134 W C 2.393 178.838 176.519 -0.123 0.000 1.221 134 W CA 0.644 57.934 57.345 -0.091 0.000 1.266 134 W CB -1.224 28.146 29.460 -0.149 0.000 1.150 134 W HN 0.471 nan 8.180 nan 0.000 0.496 135 Q N -0.161 119.714 119.800 0.126 0.000 2.061 135 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 135 Q C 1.989 177.996 176.000 0.012 0.000 0.984 135 Q CA 2.061 57.878 55.803 0.024 0.000 0.846 135 Q CB -0.550 28.185 28.738 -0.005 0.000 0.902 135 Q HN 0.387 nan 8.270 nan 0.000 0.421 136 E N 0.408 120.615 120.200 0.010 0.000 2.058 136 E HA -0.212 4.138 4.350 0.000 0.000 0.194 136 E C 2.222 178.813 176.600 -0.015 0.000 0.997 136 E CA 1.025 57.421 56.400 -0.007 0.000 0.801 136 E CB -0.002 29.691 29.700 -0.012 0.000 0.746 136 E HN 0.299 nan 8.360 nan 0.000 0.450 137 Q N 0.110 119.912 119.800 0.002 0.000 2.079 137 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 137 Q C 2.370 178.344 176.000 -0.044 0.000 0.974 137 Q CA 1.405 57.200 55.803 -0.015 0.000 0.840 137 Q CB -0.503 28.245 28.738 0.016 0.000 0.898 137 Q HN 0.291 nan 8.270 nan 0.000 0.430 138 T N 1.681 116.218 114.554 -0.030 0.000 2.708 138 T HA -0.133 4.217 4.350 0.000 0.000 0.266 138 T C 1.914 176.551 174.700 -0.105 0.000 1.037 138 T CA 1.602 63.670 62.100 -0.054 0.000 1.146 138 T CB -0.284 68.572 68.868 -0.020 0.000 0.865 138 T HN 0.424 nan 8.240 nan 0.000 0.435 139 A N 1.269 124.061 122.820 -0.048 0.000 1.877 139 A HA -0.155 4.165 4.320 0.000 0.000 0.216 139 A C 2.229 179.708 177.584 -0.176 0.000 1.186 139 A CA 2.014 54.009 52.037 -0.070 0.000 0.620 139 A CB -0.685 18.303 19.000 -0.019 0.000 0.822 139 A HN 0.633 nan 8.150 nan 0.000 0.443 140 E N -0.125 120.001 120.200 -0.123 0.000 2.031 140 E HA -0.180 4.170 4.350 0.000 0.000 0.193 140 E C 1.944 178.446 176.600 -0.163 0.000 0.994 140 E CA 1.359 57.687 56.400 -0.120 0.000 0.800 140 E CB -0.239 29.418 29.700 -0.071 0.000 0.752 140 E HN 0.611 nan 8.360 nan 0.000 0.447 141 L N 0.155 121.284 121.223 -0.156 0.000 2.141 141 L HA -0.043 4.297 4.340 0.000 0.000 0.209 141 L C 2.627 179.335 176.870 -0.270 0.000 1.094 141 L CA 0.866 55.649 54.840 -0.095 0.000 0.763 141 L CB -0.560 41.484 42.059 -0.024 0.000 0.908 141 L HN 0.303 nan 8.230 nan 0.000 0.437 142 G N 0.565 108.952 108.800 -0.689 0.000 2.475 142 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 142 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 142 G C 1.613 176.003 174.900 -0.851 0.000 1.125 142 G CA 0.645 44.805 45.100 -1.567 0.000 0.755 142 G HN 0.380 nan 8.290 nan 0.000 0.565 143 K N -0.261 119.842 120.400 -0.496 0.000 2.160 143 K HA -0.081 4.239 4.320 0.000 0.000 0.206 143 K C 2.357 178.793 176.600 -0.273 0.000 1.047 143 K CA 1.690 57.808 56.287 -0.281 0.000 0.930 143 K CB -0.206 32.183 32.500 -0.185 0.000 0.720 143 K HN 0.287 nan 8.250 nan 0.000 0.450 144 T N -0.963 113.373 114.554 -0.364 0.000 3.018 144 T HA 0.074 4.424 4.350 0.000 0.000 0.246 144 T C -0.176 174.094 174.700 -0.717 0.000 1.026 144 T CA 0.362 62.130 62.100 -0.553 0.000 1.081 144 T CB 0.108 68.532 68.868 -0.740 0.000 0.970 144 T HN 0.003 nan 8.240 nan 0.000 0.475 145 Y N 0.985 121.204 120.300 -0.134 0.000 2.393 145 Y HA 0.380 4.930 4.550 0.000 0.000 0.341 145 Y C -1.917 173.969 175.900 -0.023 0.000 0.988 145 Y CA -2.901 55.159 58.100 -0.067 0.000 1.078 145 Y CB 1.303 39.720 38.460 -0.071 0.000 1.203 145 Y HN -0.145 nan 8.280 nan 0.000 0.453 146 P HA -0.180 nan 4.420 nan 0.000 0.216 146 P C 0.011 177.537 177.300 0.375 0.000 1.153 146 P CA 1.536 64.804 63.100 0.280 0.000 0.848 146 P CB 0.616 32.459 31.700 0.238 0.000 0.787 147 W N 0.720 122.049 121.300 0.048 0.000 2.471 147 W HA 0.444 5.104 4.660 -0.000 0.000 0.318 147 W C -1.694 174.820 176.519 -0.008 0.000 1.034 147 W CA -0.594 56.743 57.345 -0.014 0.000 1.224 147 W CB 1.911 31.293 29.460 -0.130 0.000 1.335 147 W HN -0.461 nan 8.180 nan 0.000 0.452 148 V N 6.000 125.533 119.914 -0.634 0.000 2.376 148 V HA 0.074 4.194 4.120 0.000 0.000 0.287 148 V C -0.267 175.464 176.094 -0.605 0.000 1.015 148 V CA -0.515 61.530 62.300 -0.424 0.000 0.834 148 V CB 1.441 33.123 31.823 -0.235 0.000 1.001 148 V HN 0.464 nan 8.190 nan 0.000 0.428 149 Q N 4.535 124.199 119.800 -0.226 0.000 2.398 149 Q HA 0.488 4.828 4.340 0.000 0.000 0.251 149 Q C -0.961 175.122 176.000 0.137 0.000 0.999 149 Q CA -0.125 55.675 55.803 -0.006 0.000 0.874 149 Q CB 1.539 30.424 28.738 0.245 0.000 1.215 149 Q HN 0.561 nan 8.270 nan 0.000 0.470 150 V N 6.630 126.578 119.914 0.057 0.000 2.546 150 V HA 0.585 4.705 4.120 0.000 0.000 0.284 150 V C -0.139 176.043 176.094 0.146 0.000 1.050 150 V CA -0.125 62.197 62.300 0.036 0.000 0.981 150 V CB -0.024 31.701 31.823 -0.164 0.000 0.990 150 V HN 0.741 nan 8.190 nan 0.000 0.474 151 F N 1.634 121.519 119.950 -0.108 0.000 2.923 151 F HA 0.872 5.399 4.527 -0.000 0.000 0.323 151 F C -0.792 175.011 175.800 0.005 0.000 1.189 151 F CA -1.289 56.634 58.000 -0.130 0.000 0.930 151 F CB 1.920 40.807 39.000 -0.189 0.000 1.414 151 F HN 0.465 nan 8.300 nan 0.000 0.496 152 E N 0.505 120.818 120.200 0.189 0.000 2.388 152 E HA 0.321 4.671 4.350 0.000 0.000 0.289 152 E C -2.280 174.452 176.600 0.219 0.000 0.944 152 E CA -0.731 55.769 56.400 0.166 0.000 0.792 152 E CB 1.732 31.667 29.700 0.391 0.000 1.239 152 E HN 0.846 nan 8.360 nan 0.000 0.412 153 N N 3.463 122.229 118.700 0.109 0.000 2.476 153 N HA 0.239 4.979 4.740 0.000 0.000 0.257 153 N C -1.142 174.336 175.510 -0.054 0.000 0.970 153 N CA -0.592 52.492 53.050 0.056 0.000 0.938 153 N CB 1.600 40.126 38.487 0.066 0.000 1.144 153 N HN 0.166 nan 8.380 nan 0.000 0.500 154 K N 2.665 122.954 120.400 -0.185 0.000 2.339 154 K HA 0.566 4.886 4.320 0.000 0.000 0.264 154 K C -0.315 176.131 176.600 -0.257 0.000 0.986 154 K CA -0.318 55.782 56.287 -0.311 0.000 0.866 154 K CB 0.736 32.788 32.500 -0.746 0.000 1.103 154 K HN 0.713 nan 8.250 nan 0.000 0.441 155 G N 2.249 110.956 108.800 -0.154 0.000 2.692 155 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 155 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 155 G C 0.457 175.303 174.900 -0.089 0.000 1.243 155 G CA -0.402 44.627 45.100 -0.119 0.000 0.782 155 G HN 0.710 nan 8.290 nan 0.000 0.625 156 A N 1.092 123.874 122.820 -0.063 0.000 1.865 156 A HA 0.232 4.552 4.320 0.000 0.000 0.217 156 A C 3.031 180.583 177.584 -0.052 0.000 1.191 156 A CA 3.682 55.695 52.037 -0.040 0.000 0.623 156 A CB -1.029 17.957 19.000 -0.024 0.000 0.826 156 A HN 2.612 nan 8.150 nan 0.000 0.444 157 A N -1.455 121.317 122.820 -0.079 0.000 2.084 157 A HA -0.113 4.207 4.320 0.000 0.000 0.221 157 A C 1.783 179.292 177.584 -0.125 0.000 1.161 157 A CA 1.865 53.839 52.037 -0.105 0.000 0.653 157 A CB -0.429 18.481 19.000 -0.149 0.000 0.802 157 A HN 0.431 nan 8.150 nan 0.000 0.457 158 M N -1.115 118.411 119.600 -0.124 0.000 2.530 158 M HA 0.191 4.671 4.480 0.000 0.000 0.231 158 M C 1.346 177.610 176.300 -0.061 0.000 1.180 158 M CA 0.461 55.690 55.300 -0.118 0.000 0.985 158 M CB -0.976 31.539 32.600 -0.141 0.000 1.623 158 M HN 0.724 nan 8.290 nan 0.000 0.475 159 G N 1.391 110.168 108.800 -0.037 0.000 2.153 159 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 159 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 159 G C 0.361 175.273 174.900 0.020 0.000 0.994 159 G CA 0.310 45.409 45.100 -0.001 0.000 0.698 159 G HN 0.702 nan 8.290 nan 0.000 0.521 160 C N 0.314 119.616 119.300 0.003 0.000 2.652 160 C HA 0.759 5.219 4.460 0.000 0.000 0.412 160 C C 1.885 176.896 174.990 0.035 0.000 1.294 160 C CA 0.400 59.429 59.018 0.020 0.000 2.127 160 C CB 1.184 28.920 27.740 -0.006 0.000 2.691 160 C HN 1.173 nan 8.230 nan 0.000 0.615 161 S N 0.553 116.289 115.700 0.059 0.000 2.524 161 S HA 0.161 4.631 4.470 0.000 0.000 0.215 161 S C 0.212 174.862 174.600 0.084 0.000 0.986 161 S CA -0.086 58.155 58.200 0.069 0.000 0.911 161 S CB -0.407 62.842 63.200 0.081 0.000 0.805 161 S HN 0.932 nan 8.310 nan 0.000 0.501 162 N N 1.207 119.956 118.700 0.081 0.000 2.324 162 N HA 0.386 5.126 4.740 0.000 0.000 0.285 162 N C -2.824 172.723 175.510 0.062 0.000 1.076 162 N CA -1.328 51.782 53.050 0.100 0.000 0.864 162 N CB 2.400 40.985 38.487 0.164 0.000 1.632 162 N HN -0.071 nan 8.380 nan 0.000 0.478 163 P HA 0.105 nan 4.420 nan 0.000 0.251 163 P C -0.048 177.201 177.300 -0.086 0.000 1.223 163 P CA 0.280 63.373 63.100 -0.011 0.000 0.796 163 P CB 0.284 31.982 31.700 -0.003 0.000 1.068 164 H N 2.169 121.197 119.070 -0.070 0.000 2.790 164 H HA 0.209 4.765 4.556 -0.000 0.000 0.358 164 H C -1.996 173.260 175.328 -0.119 0.000 1.103 164 H CA -1.225 54.758 56.048 -0.107 0.000 1.426 164 H CB 0.447 30.284 29.762 0.125 0.000 1.424 164 H HN -0.084 nan 8.280 nan 0.000 0.599 165 P HA 0.257 nan 4.420 nan 0.000 0.281 165 P C -0.544 176.581 177.300 -0.292 0.000 1.286 165 P CA 0.080 63.127 63.100 -0.088 0.000 0.772 165 P CB 1.214 32.935 31.700 0.035 0.000 0.862 166 G N 1.284 109.521 108.800 -0.938 0.000 2.430 166 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 166 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 166 G C -1.230 172.972 174.900 -1.163 0.000 1.330 166 G CA -0.126 44.086 45.100 -1.479 0.000 0.813 166 G HN 0.640 nan 8.290 nan 0.000 0.487 167 G N -1.813 106.578 108.800 -0.681 0.000 3.021 167 G HA2 0.707 4.667 3.960 0.000 0.000 0.290 167 G HA3 0.707 4.667 3.960 0.000 0.000 0.290 167 G C -1.294 173.394 174.900 -0.354 0.000 1.291 167 G CA -0.316 44.598 45.100 -0.310 0.000 0.834 167 G HN 0.655 nan 8.290 nan 0.000 0.564 168 Q N -1.361 118.099 119.800 -0.567 0.000 2.553 168 Q HA 0.632 4.972 4.340 0.000 0.000 0.293 168 Q C -1.641 174.042 176.000 -0.528 0.000 1.038 168 Q CA -0.692 54.735 55.803 -0.626 0.000 0.777 168 Q CB 3.106 31.198 28.738 -1.077 0.000 1.487 168 Q HN 0.421 nan 8.270 nan 0.000 0.426 169 I N 0.780 121.264 120.570 -0.143 0.000 2.534 169 I HA 0.346 4.516 4.170 0.000 0.000 0.286 169 I C -1.612 174.732 176.117 0.379 0.000 1.094 169 I CA -0.436 60.909 61.300 0.076 0.000 1.055 169 I CB 1.223 39.237 38.000 0.025 0.000 1.225 169 I HN 0.349 nan 8.210 nan 0.000 0.435 170 W N 5.246 126.613 121.300 0.112 0.000 2.471 170 W HA 0.774 5.434 4.660 -0.000 0.000 0.318 170 W C -0.020 176.466 176.519 -0.056 0.000 1.034 170 W CA -1.529 55.848 57.345 0.053 0.000 1.224 170 W CB 1.635 31.189 29.460 0.157 0.000 1.335 170 W HN 0.440 nan 8.180 nan 0.000 0.452 171 A N 3.992 126.801 122.820 -0.019 0.000 2.310 171 A HA 0.728 5.048 4.320 0.000 0.000 0.299 171 A C -0.184 177.154 177.584 -0.410 0.000 1.147 171 A CA -0.564 51.297 52.037 -0.294 0.000 0.818 171 A CB 0.521 19.124 19.000 -0.662 0.000 1.096 171 A HN 0.745 nan 8.150 nan 0.000 0.495 172 N N -0.063 118.459 118.700 -0.297 0.000 2.328 172 N HA 0.425 5.165 4.740 0.000 0.000 0.299 172 N C 0.272 175.708 175.510 -0.123 0.000 1.179 172 N CA -0.202 52.595 53.050 -0.421 0.000 0.793 172 N CB 1.843 39.724 38.487 -1.009 0.000 1.366 172 N HN 0.595 nan 8.380 nan 0.000 0.493 173 S N -0.326 115.397 115.700 0.038 0.000 2.572 173 S HA 0.239 4.709 4.470 0.000 0.000 0.228 173 S C -0.212 174.569 174.600 0.302 0.000 0.963 173 S CA -0.355 58.050 58.200 0.341 0.000 0.939 173 S CB -0.661 62.800 63.200 0.436 0.000 0.804 173 S HN 0.545 nan 8.310 nan 0.000 0.480 174 F N -1.107 118.959 119.950 0.194 0.000 2.754 174 F HA 0.707 5.234 4.527 -0.000 0.000 0.320 174 F C -1.374 174.504 175.800 0.131 0.000 1.156 174 F CA -1.857 56.225 58.000 0.136 0.000 0.950 174 F CB 0.755 39.809 39.000 0.091 0.000 1.388 174 F HN -0.212 nan 8.300 nan 0.000 0.485 175 L N 3.314 124.667 121.223 0.217 0.000 2.262 175 L HA 0.449 4.789 4.340 0.000 0.000 0.288 175 L C -2.297 174.629 176.870 0.092 0.000 1.035 175 L CA -1.794 53.040 54.840 -0.011 0.000 0.820 175 L CB 1.276 43.318 42.059 -0.028 0.000 1.204 175 L HN 0.380 nan 8.230 nan 0.000 0.424 176 P HA 0.094 nan 4.420 nan 0.000 0.271 176 P C 0.187 177.441 177.300 -0.077 0.000 1.233 176 P CA -0.360 62.788 63.100 0.079 0.000 0.789 176 P CB 0.833 32.515 31.700 -0.031 0.000 0.951 177 N N 1.219 119.912 118.700 -0.012 0.000 2.064 177 N HA -0.225 4.514 4.740 0.000 0.000 0.200 177 N C 1.371 176.823 175.510 -0.097 0.000 1.028 177 N CA 1.727 54.750 53.050 -0.044 0.000 0.880 177 N CB -0.672 37.800 38.487 -0.024 0.000 1.062 177 N HN 0.512 nan 8.380 nan 0.000 0.454 178 E N 0.399 120.531 120.200 -0.115 0.000 2.204 178 E HA -0.005 4.345 4.350 0.000 0.000 0.194 178 E C 1.864 178.320 176.600 -0.241 0.000 0.989 178 E CA 0.814 57.145 56.400 -0.115 0.000 0.824 178 E CB -0.368 29.331 29.700 -0.002 0.000 0.756 178 E HN 0.433 nan 8.360 nan 0.000 0.477 179 A N 1.286 123.826 122.820 -0.468 0.000 1.874 179 A HA -0.133 4.187 4.320 0.000 0.000 0.214 179 A C 2.171 179.580 177.584 -0.292 0.000 1.189 179 A CA 1.299 52.888 52.037 -0.748 0.000 0.615 179 A CB -0.267 17.708 19.000 -1.708 0.000 0.830 179 A HN 0.134 nan 8.150 nan 0.000 0.443 180 E N 0.368 120.446 120.200 -0.205 0.000 2.051 180 E HA -0.219 4.131 4.350 0.000 0.000 0.192 180 E C 2.231 178.806 176.600 -0.041 0.000 0.991 180 E CA 1.310 57.671 56.400 -0.065 0.000 0.799 180 E CB -0.287 29.391 29.700 -0.036 0.000 0.748 180 E HN 0.565 nan 8.360 nan 0.000 0.449 181 R N 0.388 120.847 120.500 -0.069 0.000 2.080 181 R HA -0.131 4.209 4.340 0.000 0.000 0.236 181 R C 2.442 178.693 176.300 -0.083 0.000 1.137 181 R CA 1.888 57.946 56.100 -0.070 0.000 0.943 181 R CB -0.090 30.162 30.300 -0.081 0.000 0.846 181 R HN 0.205 nan 8.270 nan 0.000 0.431 182 E N -0.114 120.036 120.200 -0.083 0.000 2.085 182 E HA -0.241 4.109 4.350 0.000 0.000 0.194 182 E C 1.630 178.103 176.600 -0.212 0.000 0.994 182 E CA 1.692 58.020 56.400 -0.121 0.000 0.801 182 E CB -0.130 29.563 29.700 -0.011 0.000 0.743 182 E HN 0.426 nan 8.360 nan 0.000 0.453 183 D N 0.532 120.931 120.400 -0.003 0.000 2.097 183 D HA -0.191 4.449 4.640 0.000 0.000 0.195 183 D C 2.107 178.424 176.300 0.029 0.000 0.989 183 D CA 1.378 55.445 54.000 0.112 0.000 0.827 183 D CB 0.003 41.055 40.800 0.420 0.000 0.966 183 D HN -0.018 nan 8.370 nan 0.000 0.456 184 R N 0.014 120.515 120.500 0.001 0.000 2.070 184 R HA -0.106 4.234 4.340 0.000 0.000 0.233 184 R C 2.428 178.684 176.300 -0.075 0.000 1.137 184 R CA 1.377 57.453 56.100 -0.041 0.000 0.945 184 R CB -0.461 29.824 30.300 -0.025 0.000 0.845 184 R HN 0.280 nan 8.270 nan 0.000 0.430 185 L N 0.430 121.602 121.223 -0.085 0.000 2.083 185 L HA -0.186 4.154 4.340 0.000 0.000 0.209 185 L C 2.756 179.589 176.870 -0.062 0.000 1.083 185 L CA 1.526 56.318 54.840 -0.079 0.000 0.752 185 L CB -0.485 41.504 42.059 -0.117 0.000 0.899 185 L HN 0.400 nan 8.230 nan 0.000 0.433 186 Q N -0.040 119.686 119.800 -0.123 0.000 2.079 186 Q HA -0.239 4.101 4.340 0.000 0.000 0.200 186 Q C 2.230 178.267 176.000 0.061 0.000 0.974 186 Q CA 1.512 57.263 55.803 -0.087 0.000 0.840 186 Q CB 0.036 28.597 28.738 -0.294 0.000 0.898 186 Q HN 0.322 nan 8.270 nan 0.000 0.430 187 K N 1.040 121.355 120.400 -0.142 0.000 2.009 187 K HA -0.206 4.114 4.320 0.000 0.000 0.210 187 K C 1.730 178.287 176.600 -0.071 0.000 1.049 187 K CA 1.680 57.684 56.287 -0.472 0.000 0.929 187 K CB 0.089 32.167 32.500 -0.704 0.000 0.714 187 K HN 0.160 nan 8.250 nan 0.000 0.440 188 E N -0.674 119.509 120.200 -0.028 0.000 2.085 188 E HA -0.254 4.096 4.350 0.000 0.000 0.194 188 E C 1.991 178.637 176.600 0.077 0.000 0.994 188 E CA 1.498 57.910 56.400 0.019 0.000 0.801 188 E CB -0.321 29.382 29.700 0.005 0.000 0.743 188 E HN 0.402 nan 8.360 nan 0.000 0.453 189 Y N 0.811 121.109 120.300 -0.004 0.000 2.145 189 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 189 Y C 2.100 178.020 175.900 0.033 0.000 1.145 189 Y CA 1.648 59.750 58.100 0.004 0.000 1.148 189 Y CB -0.516 37.941 38.460 -0.006 0.000 0.981 189 Y HN 0.021 nan 8.280 nan 0.000 0.507 190 F N 0.650 120.738 119.950 0.230 0.000 2.126 190 F HA -0.199 4.328 4.527 0.000 0.000 0.299 190 F C 2.345 178.151 175.800 0.009 0.000 1.096 190 F CA 1.828 59.916 58.000 0.148 0.000 1.255 190 F CB -0.801 38.295 39.000 0.160 0.000 0.997 190 F HN 0.089 nan 8.300 nan 0.000 0.479 191 A N -0.676 122.277 122.820 0.222 0.000 2.070 191 A HA -0.207 4.113 4.320 0.000 0.000 0.220 191 A C 2.207 179.746 177.584 -0.075 0.000 1.159 191 A CA 1.818 53.913 52.037 0.096 0.000 0.656 191 A CB -0.776 18.278 19.000 0.090 0.000 0.800 191 A HN 0.635 nan 8.150 nan 0.000 0.453 192 E N -1.124 118.985 120.200 -0.150 0.000 2.132 192 E HA -0.078 4.272 4.350 0.000 0.000 0.193 192 E C 1.566 177.996 176.600 -0.285 0.000 0.951 192 E CA 0.408 56.689 56.400 -0.198 0.000 0.843 192 E CB -0.051 29.527 29.700 -0.203 0.000 0.807 192 E HN 0.543 nan 8.360 nan 0.000 0.467 193 Q N 0.477 120.021 119.800 -0.427 0.000 2.425 193 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 193 Q C 0.051 175.794 176.000 -0.429 0.000 0.933 193 Q CA 0.296 55.829 55.803 -0.450 0.000 0.939 193 Q CB 0.562 28.905 28.738 -0.658 0.000 1.044 193 Q HN 0.203 nan 8.270 nan 0.000 0.513 194 K N 0.532 120.575 120.400 -0.595 0.000 3.020 194 K HA -0.156 4.164 4.320 0.000 0.000 0.266 194 K C -0.076 175.992 176.600 -0.886 0.000 1.067 194 K CA 0.819 56.609 56.287 -0.828 0.000 0.780 194 K CB -2.160 30.102 32.500 -0.397 0.000 1.220 194 K HN 0.203 nan 8.250 nan 0.000 0.483 195 S N -0.177 115.044 115.700 -0.799 0.000 2.537 195 S HA 0.537 5.007 4.470 0.000 0.000 0.270 195 S C -2.906 171.801 174.600 0.179 0.000 1.142 195 S CA -1.342 56.709 58.200 -0.248 0.000 0.870 195 S CB 2.098 65.258 63.200 -0.066 0.000 1.112 195 S HN -0.121 nan 8.310 nan 0.000 0.466 196 P HA 0.176 nan 4.420 nan 0.000 0.276 196 P C 1.023 178.345 177.300 0.038 0.000 1.243 196 P CA -0.273 62.963 63.100 0.227 0.000 0.768 196 P CB 0.344 31.999 31.700 -0.076 0.000 0.856 197 M N 4.278 123.711 119.600 -0.280 0.000 2.103 197 M HA -0.221 4.259 4.480 0.000 0.000 0.255 197 M C 0.910 177.004 176.300 -0.343 0.000 1.074 197 M CA 2.197 56.884 55.300 -1.022 0.000 1.090 197 M CB -0.481 31.466 32.600 -1.089 0.000 1.325 197 M HN 0.252 nan 8.290 nan 0.000 0.403 198 L N -0.827 120.315 121.223 -0.135 0.000 2.313 198 L HA -0.094 4.246 4.340 0.000 0.000 0.214 198 L C 2.223 179.157 176.870 0.105 0.000 1.119 198 L CA 0.115 54.987 54.840 0.055 0.000 0.809 198 L CB -0.427 41.678 42.059 0.077 0.000 0.933 198 L HN 0.190 nan 8.230 nan 0.000 0.449 199 V N -0.247 119.693 119.914 0.042 0.000 2.307 199 V HA -0.245 3.875 4.120 0.000 0.000 0.245 199 V C 2.064 178.185 176.094 0.046 0.000 1.045 199 V CA 1.773 64.093 62.300 0.034 0.000 1.024 199 V CB -0.412 31.390 31.823 -0.035 0.000 0.651 199 V HN 0.383 nan 8.190 nan 0.000 0.449 200 D N -0.783 119.656 120.400 0.066 0.000 2.092 200 D HA -0.218 4.422 4.640 0.000 0.000 0.193 200 D C 1.946 178.305 176.300 0.099 0.000 0.994 200 D CA 1.655 55.713 54.000 0.097 0.000 0.828 200 D CB -0.465 40.449 40.800 0.190 0.000 0.963 200 D HN 0.513 nan 8.370 nan 0.000 0.450 201 Y N 1.598 121.909 120.300 0.018 0.000 2.114 201 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 201 Y C 2.256 178.178 175.900 0.037 0.000 1.165 201 Y CA 1.216 59.346 58.100 0.051 0.000 1.148 201 Y CB -0.475 38.051 38.460 0.110 0.000 0.972 201 Y HN -0.175 nan 8.280 nan 0.000 0.504 202 V N 0.451 120.338 119.914 -0.046 0.000 2.295 202 V HA -0.346 3.774 4.120 0.000 0.000 0.246 202 V C 2.416 178.426 176.094 -0.140 0.000 1.049 202 V CA 2.120 64.349 62.300 -0.119 0.000 1.024 202 V CB -0.737 31.079 31.823 -0.012 0.000 0.648 202 V HN 0.406 nan 8.190 nan 0.000 0.447 203 Q N -0.065 119.691 119.800 -0.074 0.000 2.030 203 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 203 Q C 2.379 178.323 176.000 -0.094 0.000 0.986 203 Q CA 1.572 57.338 55.803 -0.062 0.000 0.843 203 Q CB -0.637 28.088 28.738 -0.022 0.000 0.904 203 Q HN 0.524 nan 8.270 nan 0.000 0.420 204 R N 0.539 120.973 120.500 -0.109 0.000 2.103 204 R HA -0.151 4.189 4.340 0.000 0.000 0.242 204 R C 2.002 178.191 176.300 -0.185 0.000 1.142 204 R CA 1.145 57.172 56.100 -0.122 0.000 0.960 204 R CB -0.035 30.218 30.300 -0.078 0.000 0.858 204 R HN 0.366 nan 8.270 nan 0.000 0.439 205 E N 0.581 120.592 120.200 -0.315 0.000 2.072 205 E HA -0.115 4.235 4.350 0.000 0.000 0.190 205 E C 2.214 178.718 176.600 -0.160 0.000 0.982 205 E CA 0.665 56.889 56.400 -0.294 0.000 0.803 205 E CB -0.249 29.182 29.700 -0.448 0.000 0.755 205 E HN 0.323 nan 8.360 nan 0.000 0.453 206 L N 0.672 121.815 121.223 -0.133 0.000 2.127 206 L HA -0.200 4.140 4.340 0.000 0.000 0.211 206 L C 2.470 179.300 176.870 -0.066 0.000 1.089 206 L CA 1.102 55.894 54.840 -0.081 0.000 0.757 206 L CB -0.421 41.600 42.059 -0.064 0.000 0.899 206 L HN 0.075 nan 8.230 nan 0.000 0.434 207 A N -0.637 122.140 122.820 -0.072 0.000 1.873 207 A HA -0.230 4.090 4.320 0.000 0.000 0.215 207 A C 2.080 179.635 177.584 -0.048 0.000 1.186 207 A CA 1.834 53.839 52.037 -0.053 0.000 0.616 207 A CB -0.451 18.517 19.000 -0.053 0.000 0.823 207 A HN 0.392 nan 8.150 nan 0.000 0.442 208 D N -1.633 118.730 120.400 -0.062 0.000 2.087 208 D HA 0.074 4.714 4.640 0.000 0.000 0.201 208 D C 1.702 177.981 176.300 -0.035 0.000 0.980 208 D CA 2.333 56.305 54.000 -0.046 0.000 0.849 208 D CB -0.251 40.517 40.800 -0.053 0.000 1.001 208 D HN 0.593 nan 8.370 nan 0.000 0.452 209 G N -0.311 108.462 108.800 -0.046 0.000 2.234 209 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 209 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 209 G C 1.233 176.123 174.900 -0.017 0.000 0.987 209 G CA 1.571 46.651 45.100 -0.032 0.000 0.625 209 G HN 0.612 nan 8.290 nan 0.000 0.532 210 S N -0.227 115.470 115.700 -0.005 0.000 2.428 210 S HA 0.093 4.563 4.470 0.000 0.000 0.230 210 S C 1.858 176.470 174.600 0.020 0.000 1.014 210 S CA 1.447 59.656 58.200 0.015 0.000 0.957 210 S CB -0.107 63.111 63.200 0.030 0.000 0.784 210 S HN 0.572 nan 8.310 nan 0.000 0.499 211 R N 0.924 121.431 120.500 0.012 0.000 2.393 211 R HA 0.237 4.577 4.340 0.000 0.000 0.244 211 R C -0.352 175.943 176.300 -0.008 0.000 0.920 211 R CA -0.001 56.107 56.100 0.014 0.000 1.076 211 R CB 0.367 30.684 30.300 0.030 0.000 1.119 211 R HN 0.294 nan 8.270 nan 0.000 0.524 212 T N 0.269 114.811 114.554 -0.020 0.000 2.834 212 T HA 0.063 4.413 4.350 0.000 0.000 0.298 212 T C 1.148 175.828 174.700 -0.033 0.000 0.966 212 T CA -0.045 62.037 62.100 -0.031 0.000 1.141 212 T CB 1.974 70.821 68.868 -0.035 0.000 0.905 212 T HN -0.139 nan 8.240 nan 0.000 0.535 213 V N 3.564 123.448 119.914 -0.050 0.000 3.013 213 V HA 0.215 4.335 4.120 0.000 0.000 0.238 213 V C 0.318 176.353 176.094 -0.099 0.000 1.161 213 V CA 0.380 62.631 62.300 -0.082 0.000 1.170 213 V CB 0.765 32.523 31.823 -0.108 0.000 0.917 213 V HN 0.620 nan 8.190 nan 0.000 0.478 214 V N 0.292 120.155 119.914 -0.084 0.000 2.888 214 V HA 0.534 4.654 4.120 0.000 0.000 0.309 214 V C -1.111 174.975 176.094 -0.013 0.000 1.114 214 V CA -0.621 61.638 62.300 -0.069 0.000 0.940 214 V CB 2.371 34.131 31.823 -0.105 0.000 1.021 214 V HN 0.395 nan 8.190 nan 0.000 0.426 215 E N 1.868 122.068 120.200 0.001 0.000 2.274 215 E HA 0.639 4.989 4.350 0.000 0.000 0.269 215 E C -0.795 175.831 176.600 0.042 0.000 0.891 215 E CA -0.312 56.106 56.400 0.030 0.000 0.784 215 E CB 2.160 31.864 29.700 0.007 0.000 1.225 215 E HN 0.927 nan 8.360 nan 0.000 0.412 216 T N -0.116 114.494 114.554 0.094 0.000 2.807 216 T HA 0.282 4.632 4.350 0.000 0.000 0.277 216 T C 1.068 175.798 174.700 0.050 0.000 1.006 216 T CA -0.495 61.661 62.100 0.094 0.000 1.006 216 T CB 1.387 70.357 68.868 0.170 0.000 1.274 216 T HN 0.506 nan 8.240 nan 0.000 0.569 217 E N -0.276 119.917 120.200 -0.012 0.000 2.051 217 E HA -0.226 4.124 4.350 0.000 0.000 0.192 217 E C 1.491 177.932 176.600 -0.265 0.000 0.991 217 E CA 1.555 57.836 56.400 -0.198 0.000 0.799 217 E CB -0.133 29.337 29.700 -0.383 0.000 0.748 217 E HN 0.696 nan 8.360 nan 0.000 0.449 218 H N -2.415 116.690 119.070 0.059 0.000 2.622 218 H HA 0.156 4.712 4.556 0.000 0.000 0.269 218 H C -0.496 174.618 175.328 -0.356 0.000 0.977 218 H CA 0.240 56.213 56.048 -0.125 0.000 1.179 218 H CB 0.143 29.847 29.762 -0.097 0.000 1.458 218 H HN 0.133 nan 8.280 nan 0.000 0.531 219 W N 0.471 121.852 121.300 0.135 0.000 2.962 219 W HA 0.481 5.141 4.660 0.000 0.000 0.341 219 W C -1.084 175.470 176.519 0.057 0.000 1.155 219 W CA -0.815 56.597 57.345 0.112 0.000 1.165 219 W CB 1.532 31.067 29.460 0.125 0.000 1.435 219 W HN -0.226 nan 8.180 nan 0.000 0.546 220 L N 2.345 123.758 121.223 0.317 0.000 2.436 220 L HA 0.910 5.250 4.340 0.000 0.000 0.268 220 L C -1.033 175.939 176.870 0.170 0.000 0.974 220 L CA -0.656 54.287 54.840 0.171 0.000 0.826 220 L CB 1.734 43.840 42.059 0.078 0.000 1.291 220 L HN 0.508 nan 8.230 nan 0.000 0.406 221 A N 4.804 127.668 122.820 0.074 0.000 2.343 221 A HA 0.860 5.180 4.320 0.000 0.000 0.308 221 A C -1.122 176.452 177.584 -0.017 0.000 1.092 221 A CA -0.060 51.988 52.037 0.018 0.000 0.751 221 A CB 1.453 20.403 19.000 -0.083 0.000 1.203 221 A HN 1.273 nan 8.150 nan 0.000 0.452 222 V N -0.564 119.351 119.914 0.002 0.000 3.165 222 V HA 0.798 4.918 4.120 0.000 0.000 0.309 222 V C -0.714 175.387 176.094 0.011 0.000 1.267 222 V CA -0.861 61.436 62.300 -0.005 0.000 1.067 222 V CB 1.551 33.375 31.823 0.001 0.000 1.082 222 V HN 0.644 nan 8.190 nan 0.000 0.451 223 V N 3.420 123.341 119.914 0.011 0.000 2.304 223 V HA 0.372 4.492 4.120 0.000 0.000 0.262 223 V C -2.041 174.020 176.094 -0.055 0.000 1.061 223 V CA -1.503 60.809 62.300 0.021 0.000 0.872 223 V CB 0.585 32.428 31.823 0.035 0.000 1.077 223 V HN 0.904 nan 8.190 nan 0.000 0.480 224 P HA -0.159 nan 4.420 nan 0.000 0.268 224 P C 0.475 177.469 177.300 -0.511 0.000 1.189 224 P CA 0.348 63.147 63.100 -0.502 0.000 0.771 224 P CB 0.753 31.783 31.700 -1.116 0.000 0.822 225 Y N 2.889 122.760 120.300 -0.715 0.000 2.151 225 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 225 Y C 1.615 177.422 175.900 -0.156 0.000 1.166 225 Y CA 1.711 59.641 58.100 -0.284 0.000 1.163 225 Y CB -0.586 37.857 38.460 -0.030 0.000 0.974 225 Y HN 0.483 nan 8.280 nan 0.000 0.511 226 W N 0.688 122.011 121.300 0.039 0.000 3.269 226 W HA 0.710 5.370 4.660 -0.000 0.000 0.413 226 W C 0.386 176.882 176.519 -0.039 0.000 1.057 226 W CA -0.966 56.334 57.345 -0.074 0.000 1.953 226 W CB -1.475 27.945 29.460 -0.066 0.000 1.053 226 W HN 0.145 nan 8.180 nan 0.000 0.753 227 A N 1.139 123.904 122.820 -0.092 0.000 2.555 227 A HA 0.436 4.756 4.320 0.000 0.000 0.233 227 A C 1.381 179.004 177.584 0.065 0.000 1.060 227 A CA 0.803 52.871 52.037 0.053 0.000 0.759 227 A CB 0.557 19.564 19.000 0.012 0.000 0.995 227 A HN 0.728 nan 8.150 nan 0.000 0.506 228 A N 1.757 124.630 122.820 0.087 0.000 1.944 228 A HA 0.320 4.640 4.320 0.000 0.000 0.207 228 A C 0.405 177.818 177.584 -0.286 0.000 1.265 228 A CA -0.014 51.939 52.037 -0.140 0.000 0.712 228 A CB -0.330 18.515 19.000 -0.259 0.000 0.915 228 A HN 0.824 nan 8.150 nan 0.000 0.470 229 W N 0.613 121.961 121.300 0.081 0.000 2.218 229 W HA 0.367 5.027 4.660 -0.000 0.000 0.326 229 W C -1.579 174.980 176.519 0.066 0.000 1.276 229 W CA -1.650 55.747 57.345 0.087 0.000 1.210 229 W CB 0.135 29.698 29.460 0.172 0.000 1.143 229 W HN 0.174 nan 8.180 nan 0.000 0.563 230 P HA -0.259 nan 4.420 nan 0.000 0.216 230 P C 0.368 177.594 177.300 -0.123 0.000 1.167 230 P CA 1.940 65.036 63.100 -0.006 0.000 0.914 230 P CB -0.035 31.707 31.700 0.069 0.000 0.793 231 F N -1.237 118.911 119.950 0.331 0.000 2.923 231 F HA 0.263 4.790 4.527 -0.000 0.000 0.314 231 F C 0.939 176.976 175.800 0.395 0.000 1.196 231 F CA -0.874 57.328 58.000 0.337 0.000 1.320 231 F CB -0.778 38.437 39.000 0.359 0.000 0.953 231 F HN -0.109 nan 8.300 nan 0.000 0.505 232 E N 1.927 122.408 120.200 0.468 0.000 2.442 232 E HA 0.172 4.522 4.350 0.000 0.000 0.262 232 E C 0.083 176.892 176.600 0.348 0.000 1.004 232 E CA 0.220 56.898 56.400 0.464 0.000 0.928 232 E CB 0.740 30.726 29.700 0.478 0.000 0.937 232 E HN 0.314 nan 8.360 nan 0.000 0.446 233 T N 1.832 116.585 114.554 0.331 0.000 2.896 233 T HA 0.547 4.897 4.350 0.000 0.000 0.297 233 T C -0.987 173.822 174.700 0.182 0.000 1.108 233 T CA -1.052 61.159 62.100 0.184 0.000 1.004 233 T CB 1.308 70.187 68.868 0.018 0.000 1.159 233 T HN 0.346 nan 8.240 nan 0.000 0.499 234 L N 2.181 123.474 121.223 0.116 0.000 2.376 234 L HA 0.814 5.154 4.340 0.000 0.000 0.275 234 L C -1.626 175.313 176.870 0.115 0.000 0.987 234 L CA -0.958 53.947 54.840 0.108 0.000 0.828 234 L CB 1.619 43.750 42.059 0.120 0.000 1.249 234 L HN 0.842 nan 8.230 nan 0.000 0.409 235 L N 6.975 128.276 121.223 0.129 0.000 2.305 235 L HA 0.768 5.108 4.340 0.000 0.000 0.284 235 L C -1.397 175.725 176.870 0.420 0.000 1.013 235 L CA -0.284 54.682 54.840 0.211 0.000 0.819 235 L CB 1.345 43.482 42.059 0.130 0.000 1.227 235 L HN 0.685 nan 8.230 nan 0.000 0.417 236 L N 3.164 124.685 121.223 0.498 0.000 2.424 236 L HA 0.848 5.188 4.340 0.000 0.000 0.258 236 L C -2.830 174.189 176.870 0.248 0.000 0.995 236 L CA -2.014 53.120 54.840 0.489 0.000 0.821 236 L CB 2.130 44.408 42.059 0.366 0.000 1.383 236 L HN 0.316 nan 8.230 nan 0.000 0.410 237 P HA 0.282 nan 4.420 nan 0.000 0.278 237 P C -0.445 176.682 177.300 -0.288 0.000 1.238 237 P CA -0.355 62.231 63.100 -0.857 0.000 0.794 237 P CB 1.236 32.336 31.700 -1.001 0.000 0.955 238 K N 1.016 121.266 120.400 -0.250 0.000 2.217 238 K HA 0.075 4.395 4.320 0.000 0.000 0.202 238 K C 1.056 177.626 176.600 -0.050 0.000 1.051 238 K CA 0.829 57.060 56.287 -0.092 0.000 0.952 238 K CB -0.048 32.411 32.500 -0.067 0.000 0.736 238 K HN 0.544 nan 8.250 nan 0.000 0.453 239 A N 0.681 123.458 122.820 -0.071 0.000 2.282 239 A HA 0.175 4.495 4.320 0.000 0.000 0.319 239 A C -0.979 176.640 177.584 0.057 0.000 1.121 239 A CA -0.516 51.521 52.037 0.000 0.000 0.836 239 A CB 0.210 19.206 19.000 -0.007 0.000 1.146 239 A HN 0.319 nan 8.150 nan 0.000 0.494 240 H N 0.808 119.872 119.070 -0.010 0.000 3.082 240 H HA 0.383 4.939 4.556 -0.000 0.000 0.275 240 H C -1.114 174.210 175.328 -0.007 0.000 1.032 240 H CA 0.062 56.120 56.048 0.017 0.000 1.477 240 H CB 0.132 29.925 29.762 0.052 0.000 1.520 240 H HN 0.282 nan 8.280 nan 0.000 0.521 241 V N 7.429 127.339 119.914 -0.008 0.000 2.531 241 V HA -0.000 4.120 4.120 0.000 0.000 0.301 241 V C 0.417 176.440 176.094 -0.118 0.000 1.034 241 V CA -0.650 61.573 62.300 -0.128 0.000 0.865 241 V CB 1.658 33.427 31.823 -0.090 0.000 0.995 241 V HN 0.656 nan 8.190 nan 0.000 0.424 242 L N 3.762 124.851 121.223 -0.223 0.000 2.068 242 L HA 0.278 4.618 4.340 0.000 0.000 0.204 242 L C 1.176 177.940 176.870 -0.176 0.000 1.076 242 L CA 1.769 56.501 54.840 -0.180 0.000 0.753 242 L CB -0.092 41.815 42.059 -0.252 0.000 0.910 242 L HN 0.613 nan 8.230 nan 0.000 0.439 243 R N -2.028 118.347 120.500 -0.209 0.000 2.836 243 R HA 0.290 4.630 4.340 0.000 0.000 0.269 243 R C 0.724 176.910 176.300 -0.191 0.000 1.010 243 R CA -0.665 55.287 56.100 -0.246 0.000 0.930 243 R CB 1.451 31.551 30.300 -0.333 0.000 1.218 243 R HN -0.092 nan 8.270 nan 0.000 0.473 244 I N 1.120 121.549 120.570 -0.235 0.000 2.454 244 I HA -0.223 3.947 4.170 0.000 0.000 0.254 244 I C 1.607 177.633 176.117 -0.151 0.000 1.156 244 I CA 1.713 62.858 61.300 -0.259 0.000 1.433 244 I CB 0.154 37.871 38.000 -0.473 0.000 1.082 244 I HN 0.759 nan 8.210 nan 0.000 0.432 245 T N -2.709 111.773 114.554 -0.120 0.000 3.035 245 T HA -0.076 4.274 4.350 0.000 0.000 0.268 245 T C 1.220 175.877 174.700 -0.070 0.000 1.109 245 T CA 0.733 62.794 62.100 -0.065 0.000 1.119 245 T CB -0.307 68.551 68.868 -0.017 0.000 0.900 245 T HN 0.284 nan 8.240 nan 0.000 0.503 246 D N 0.973 121.314 120.400 -0.098 0.000 2.340 246 D HA 0.210 4.850 4.640 0.000 0.000 0.220 246 D C 0.569 176.820 176.300 -0.082 0.000 1.039 246 D CA 0.016 53.959 54.000 -0.095 0.000 0.866 246 D CB -0.017 40.706 40.800 -0.128 0.000 0.913 246 D HN 0.436 nan 8.370 nan 0.000 0.523 247 L N 1.560 122.743 121.223 -0.066 0.000 2.456 247 L HA 0.096 4.436 4.340 0.000 0.000 0.272 247 L C 1.290 178.129 176.870 -0.052 0.000 1.189 247 L CA -0.186 54.626 54.840 -0.048 0.000 0.846 247 L CB 0.418 42.487 42.059 0.015 0.000 1.111 247 L HN -0.039 nan 8.230 nan 0.000 0.475 248 T N -2.485 112.023 114.554 -0.077 0.000 2.868 248 T HA 0.075 4.425 4.350 0.000 0.000 0.292 248 T C 0.714 175.381 174.700 -0.056 0.000 1.028 248 T CA -0.819 61.237 62.100 -0.072 0.000 1.059 248 T CB 1.080 69.886 68.868 -0.102 0.000 0.991 248 T HN 0.503 nan 8.240 nan 0.000 0.531 249 D N 1.239 121.616 120.400 -0.038 0.000 2.182 249 D HA -0.059 4.581 4.640 0.000 0.000 0.201 249 D C 2.219 178.508 176.300 -0.018 0.000 0.986 249 D CA 1.648 55.635 54.000 -0.021 0.000 0.847 249 D CB -0.635 40.157 40.800 -0.014 0.000 0.942 249 D HN 0.763 nan 8.370 nan 0.000 0.467 250 A N 0.216 123.012 122.820 -0.040 0.000 1.968 250 A HA -0.143 4.177 4.320 0.000 0.000 0.217 250 A C 2.085 179.624 177.584 -0.076 0.000 1.169 250 A CA 0.956 52.980 52.037 -0.023 0.000 0.638 250 A CB -0.398 18.614 19.000 0.021 0.000 0.812 250 A HN 0.161 nan 8.150 nan 0.000 0.446 251 Q N -0.865 118.808 119.800 -0.211 0.000 2.167 251 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 251 Q C 2.300 178.430 176.000 0.216 0.000 0.970 251 Q CA 1.448 57.154 55.803 -0.162 0.000 0.855 251 Q CB -0.081 28.549 28.738 -0.180 0.000 0.911 251 Q HN 0.729 nan 8.270 nan 0.000 0.438 252 R N 0.246 120.806 120.500 0.100 0.000 2.064 252 R HA -0.127 4.213 4.340 0.000 0.000 0.228 252 R C 2.331 178.674 176.300 0.071 0.000 1.144 252 R CA 1.942 58.096 56.100 0.091 0.000 0.932 252 R CB -0.251 30.064 30.300 0.025 0.000 0.833 252 R HN 0.187 nan 8.270 nan 0.000 0.429 253 S N 0.310 116.042 115.700 0.052 0.000 2.402 253 S HA -0.212 4.258 4.470 0.000 0.000 0.233 253 S C 1.550 176.196 174.600 0.077 0.000 1.030 253 S CA 1.777 60.003 58.200 0.044 0.000 1.003 253 S CB -0.512 62.711 63.200 0.039 0.000 0.813 253 S HN 0.498 nan 8.310 nan 0.000 0.477 254 D N 0.889 121.393 120.400 0.172 0.000 2.194 254 D HA 0.018 4.658 4.640 0.000 0.000 0.204 254 D C 1.774 178.144 176.300 0.117 0.000 0.964 254 D CA 0.346 54.497 54.000 0.252 0.000 0.846 254 D CB -0.268 40.830 40.800 0.496 0.000 0.962 254 D HN 0.275 nan 8.370 nan 0.000 0.490 255 L N 0.541 121.758 121.223 -0.010 0.000 2.046 255 L HA 0.034 4.374 4.340 0.000 0.000 0.208 255 L C 2.066 178.752 176.870 -0.307 0.000 1.077 255 L CA 2.014 56.472 54.840 -0.636 0.000 0.747 255 L CB -1.135 40.612 42.059 -0.520 0.000 0.896 255 L HN 0.044 nan 8.230 nan 0.000 0.432 256 A N -0.367 122.377 122.820 -0.127 0.000 1.883 256 A HA -0.241 4.079 4.320 0.000 0.000 0.217 256 A C 2.292 179.824 177.584 -0.087 0.000 1.186 256 A CA 2.107 54.086 52.037 -0.097 0.000 0.624 256 A CB -1.147 17.806 19.000 -0.078 0.000 0.822 256 A HN 0.513 nan 8.150 nan 0.000 0.444 257 L N -0.414 120.775 121.223 -0.056 0.000 2.083 257 L HA -0.061 4.279 4.340 0.000 0.000 0.209 257 L C 2.635 179.469 176.870 -0.060 0.000 1.083 257 L CA 2.201 57.018 54.840 -0.038 0.000 0.752 257 L CB -0.646 41.418 42.059 0.007 0.000 0.899 257 L HN 0.348 nan 8.230 nan 0.000 0.433 258 A N -0.584 122.181 122.820 -0.091 0.000 1.873 258 A HA -0.137 4.183 4.320 0.000 0.000 0.215 258 A C 2.263 179.755 177.584 -0.154 0.000 1.186 258 A CA 1.826 53.795 52.037 -0.113 0.000 0.616 258 A CB -0.883 18.031 19.000 -0.143 0.000 0.823 258 A HN 0.474 nan 8.150 nan 0.000 0.442 259 L N -0.625 120.502 121.223 -0.159 0.000 2.042 259 L HA -0.230 4.110 4.340 0.000 0.000 0.210 259 L C 2.653 179.462 176.870 -0.103 0.000 1.076 259 L CA 2.041 56.816 54.840 -0.108 0.000 0.749 259 L CB -0.353 41.699 42.059 -0.011 0.000 0.893 259 L HN 0.468 nan 8.230 nan 0.000 0.432 260 K N 0.358 120.707 120.400 -0.085 0.000 2.057 260 K HA -0.211 4.109 4.320 0.000 0.000 0.207 260 K C 2.085 178.639 176.600 -0.077 0.000 1.049 260 K CA 1.506 57.753 56.287 -0.068 0.000 0.931 260 K CB 0.094 32.557 32.500 -0.061 0.000 0.714 260 K HN 0.210 nan 8.250 nan 0.000 0.440 261 K N 0.209 120.549 120.400 -0.100 0.000 2.103 261 K HA -0.107 4.213 4.320 0.000 0.000 0.204 261 K C 2.050 178.536 176.600 -0.189 0.000 1.052 261 K CA 0.856 57.075 56.287 -0.113 0.000 0.945 261 K CB -0.148 32.293 32.500 -0.097 0.000 0.722 261 K HN 0.068 nan 8.250 nan 0.000 0.443 262 L N 1.734 122.798 121.223 -0.265 0.000 1.976 262 L HA -0.189 4.151 4.340 0.000 0.000 0.209 262 L C 2.356 178.908 176.870 -0.529 0.000 1.071 262 L CA 2.359 56.916 54.840 -0.472 0.000 0.746 262 L CB -1.195 40.518 42.059 -0.577 0.000 0.890 262 L HN 0.331 nan 8.230 nan 0.000 0.432 263 T N -4.181 110.190 114.554 -0.304 0.000 2.881 263 T HA -0.123 4.227 4.350 0.000 0.000 0.270 263 T C 1.942 176.676 174.700 0.056 0.000 1.068 263 T CA 1.472 63.554 62.100 -0.030 0.000 1.131 263 T CB -0.750 68.203 68.868 0.140 0.000 0.871 263 T HN 0.340 nan 8.240 nan 0.000 0.479 264 S N 1.196 116.890 115.700 -0.009 0.000 2.387 264 S HA 0.052 4.522 4.470 0.000 0.000 0.226 264 S C 2.261 176.816 174.600 -0.075 0.000 1.026 264 S CA 0.598 58.818 58.200 0.033 0.000 0.972 264 S CB -0.227 62.984 63.200 0.019 0.000 0.814 264 S HN 0.541 nan 8.310 nan 0.000 0.477 265 R N -0.256 120.142 120.500 -0.169 0.000 2.092 265 R HA -0.050 4.290 4.340 0.000 0.000 0.231 265 R C 1.978 178.131 176.300 -0.246 0.000 1.119 265 R CA 1.176 57.145 56.100 -0.217 0.000 0.970 265 R CB -0.404 29.729 30.300 -0.278 0.000 0.864 265 R HN 0.345 nan 8.270 nan 0.000 0.440 266 Y N 1.682 121.740 120.300 -0.404 0.000 2.053 266 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 266 Y C 2.063 177.585 175.900 -0.630 0.000 1.159 266 Y CA 1.277 58.930 58.100 -0.745 0.000 1.125 266 Y CB -0.736 37.448 38.460 -0.460 0.000 0.969 266 Y HN 0.043 nan 8.280 nan 0.000 0.492 267 D N -0.551 119.858 120.400 0.015 0.000 2.144 267 D HA -0.146 4.494 4.640 0.000 0.000 0.199 267 D C 1.791 178.182 176.300 0.152 0.000 0.984 267 D CA 1.117 55.229 54.000 0.187 0.000 0.834 267 D CB -0.385 40.551 40.800 0.228 0.000 0.955 267 D HN 0.260 nan 8.370 nan 0.000 0.465 268 N N 0.229 118.932 118.700 0.005 0.000 2.309 268 N HA -0.095 4.645 4.740 0.000 0.000 0.182 268 N C 1.696 177.096 175.510 -0.185 0.000 1.018 268 N CA 0.088 53.123 53.050 -0.025 0.000 0.876 268 N CB -0.289 38.160 38.487 -0.063 0.000 0.972 268 N HN 0.148 nan 8.380 nan 0.000 0.434 269 L N -0.232 120.774 121.223 -0.362 0.000 1.990 269 L HA -0.127 4.213 4.340 0.000 0.000 0.213 269 L C 0.933 177.417 176.870 -0.644 0.000 1.072 269 L CA 1.852 56.288 54.840 -0.673 0.000 0.755 269 L CB -0.413 40.963 42.059 -1.138 0.000 0.889 269 L HN 0.041 nan 8.230 nan 0.000 0.432 270 F N -0.951 118.944 119.950 -0.091 0.000 2.661 270 F HA 0.283 4.810 4.527 0.000 0.000 0.306 270 F C 0.625 176.344 175.800 -0.135 0.000 1.094 270 F CA -0.779 57.184 58.000 -0.062 0.000 1.254 270 F CB -0.184 38.830 39.000 0.023 0.000 1.040 270 F HN 0.071 nan 8.300 nan 0.000 0.562 271 Q N 0.177 119.917 119.800 -0.101 0.000 2.470 271 Q HA -0.224 4.116 4.340 0.000 0.000 0.294 271 Q C -0.129 175.544 176.000 -0.544 0.000 1.356 271 Q CA 1.017 56.483 55.803 -0.562 0.000 0.805 271 Q CB -2.297 26.085 28.738 -0.593 0.000 1.157 271 Q HN 0.595 nan 8.270 nan 0.000 0.431 272 C N -3.986 115.327 119.300 0.023 0.000 3.321 272 C HA 0.696 5.156 4.460 0.000 0.000 0.329 272 C C 0.594 175.860 174.990 0.459 0.000 1.394 272 C CA -0.546 58.633 59.018 0.268 0.000 1.291 272 C CB 2.218 30.062 27.740 0.173 0.000 1.606 272 C HN 0.392 nan 8.230 nan 0.000 0.463 273 S N 0.844 116.774 115.700 0.383 0.000 2.506 273 S HA 0.363 4.833 4.470 0.000 0.000 0.291 273 S C -0.644 174.129 174.600 0.287 0.000 1.230 273 S CA -0.111 58.278 58.200 0.316 0.000 1.107 273 S CB -0.645 62.671 63.200 0.192 0.000 0.942 273 S HN 0.613 nan 8.310 nan 0.000 0.502 274 F N 8.935 128.965 119.950 0.133 0.000 2.421 274 F HA 0.425 4.952 4.527 0.000 0.000 0.358 274 F C -1.790 173.993 175.800 -0.028 0.000 1.115 274 F CA -2.075 55.963 58.000 0.063 0.000 1.160 274 F CB 0.978 40.015 39.000 0.061 0.000 1.123 274 F HN 0.415 nan 8.300 nan 0.000 0.508 275 P HA 0.295 nan 4.420 nan 0.000 0.279 275 P C -1.790 175.325 177.300 -0.308 0.000 1.252 275 P CA 0.033 62.943 63.100 -0.317 0.000 0.811 275 P CB 1.712 33.249 31.700 -0.272 0.000 1.035 276 Y N -3.312 116.920 120.300 -0.112 0.000 2.851 276 Y HA 0.555 5.105 4.550 0.000 0.000 0.359 276 Y C -1.607 174.255 175.900 -0.062 0.000 1.231 276 Y CA -1.228 56.804 58.100 -0.113 0.000 1.106 276 Y CB -0.282 38.209 38.460 0.051 0.000 1.409 276 Y HN 0.221 nan 8.280 nan 0.000 0.454 277 S N 2.000 117.877 115.700 0.295 0.000 2.482 277 S HA 0.807 5.277 4.470 0.000 0.000 0.303 277 S C -0.818 173.834 174.600 0.088 0.000 1.091 277 S CA -0.582 57.744 58.200 0.209 0.000 1.057 277 S CB 1.089 64.330 63.200 0.068 0.000 1.031 277 S HN 0.836 nan 8.310 nan 0.000 0.485 278 M N 1.531 121.093 119.600 -0.063 0.000 2.550 278 M HA 0.962 5.442 4.480 0.000 0.000 0.292 278 M C -0.512 175.498 176.300 -0.482 0.000 1.221 278 M CA -0.447 54.459 55.300 -0.656 0.000 0.873 278 M CB 1.422 33.093 32.600 -1.549 0.000 1.727 278 M HN 0.591 nan 8.290 nan 0.000 0.459 279 G N 0.602 108.977 108.800 -0.708 0.000 2.646 279 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 279 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 279 G C -2.681 171.774 174.900 -0.742 0.000 1.445 279 G CA -0.841 43.949 45.100 -0.517 0.000 0.814 279 G HN 0.803 nan 8.290 nan 0.000 0.495 280 W N 0.131 121.214 121.300 -0.362 0.000 2.478 280 W HA 0.611 5.271 4.660 0.000 0.000 0.318 280 W C 0.156 176.586 176.519 -0.148 0.000 1.062 280 W CA -0.536 56.599 57.345 -0.349 0.000 1.210 280 W CB 1.610 30.823 29.460 -0.412 0.000 1.325 280 W HN 0.416 nan 8.180 nan 0.000 0.496 281 H N 1.599 120.637 119.070 -0.053 0.000 2.481 281 H HA 0.636 5.192 4.556 0.000 0.000 0.333 281 H C 0.332 175.603 175.328 -0.094 0.000 1.066 281 H CA -0.713 55.308 56.048 -0.044 0.000 1.209 281 H CB 1.508 31.133 29.762 -0.228 0.000 1.445 281 H HN 0.656 nan 8.280 nan 0.000 0.488 282 G N 0.932 109.593 108.800 -0.231 0.000 2.682 282 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 282 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 282 G C -1.103 173.029 174.900 -1.279 0.000 1.425 282 G CA -0.569 44.235 45.100 -0.493 0.000 0.807 282 G HN 0.726 nan 8.290 nan 0.000 0.482 283 A N 0.962 123.059 122.820 -1.204 0.000 2.498 283 A HA 0.604 4.924 4.320 0.000 0.000 0.239 283 A C -1.862 175.180 177.584 -0.903 0.000 1.068 283 A CA -0.562 50.610 52.037 -1.443 0.000 0.766 283 A CB -0.216 18.321 19.000 -0.772 0.000 1.003 283 A HN 0.424 nan 8.150 nan 0.000 0.497 284 P HA 0.211 nan 4.420 nan 0.000 0.274 284 P C -0.618 176.556 177.300 -0.209 0.000 1.246 284 P CA -0.051 62.991 63.100 -0.097 0.000 0.795 284 P CB 0.250 32.080 31.700 0.217 0.000 1.006 285 F N 0.810 120.734 119.950 -0.043 0.000 2.753 285 F HA 0.176 4.703 4.527 0.000 0.000 0.314 285 F C 1.340 177.146 175.800 0.009 0.000 1.215 285 F CA -0.301 57.675 58.000 -0.040 0.000 1.243 285 F CB -1.052 37.913 39.000 -0.059 0.000 1.400 285 F HN 0.203 nan 8.300 nan 0.000 0.548 286 N N -0.277 118.511 118.700 0.148 0.000 2.336 286 N HA 0.138 4.878 4.740 0.000 0.000 0.189 286 N C 1.649 177.216 175.510 0.094 0.000 1.113 286 N CA 0.640 53.767 53.050 0.129 0.000 0.858 286 N CB 0.067 38.634 38.487 0.133 0.000 0.970 286 N HN 0.415 nan 8.380 nan 0.000 0.471 287 G N -0.543 108.302 108.800 0.075 0.000 2.184 287 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 287 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 287 G C -0.126 174.802 174.900 0.046 0.000 0.975 287 G CA 0.440 45.572 45.100 0.054 0.000 0.642 287 G HN 0.425 nan 8.290 nan 0.000 0.536 288 E N 0.218 120.454 120.200 0.060 0.000 2.359 288 E HA 0.418 4.768 4.350 0.000 0.000 0.255 288 E C 0.304 176.945 176.600 0.068 0.000 1.191 288 E CA -0.687 55.758 56.400 0.074 0.000 0.952 288 E CB 0.689 30.456 29.700 0.113 0.000 1.152 288 E HN 0.460 nan 8.360 nan 0.000 0.496 289 E N 0.665 120.915 120.200 0.084 0.000 2.289 289 E HA 0.056 4.406 4.350 0.000 0.000 0.278 289 E C -0.249 176.432 176.600 0.135 0.000 1.032 289 E CA -0.006 56.436 56.400 0.070 0.000 0.854 289 E CB 0.343 30.071 29.700 0.046 0.000 1.046 289 E HN 0.232 nan 8.360 nan 0.000 0.409 290 N N 3.598 122.322 118.700 0.041 0.000 2.433 290 N HA -0.048 4.692 4.740 0.000 0.000 0.270 290 N C 0.546 175.970 175.510 -0.144 0.000 1.354 290 N CA 0.039 53.053 53.050 -0.060 0.000 0.889 290 N CB 0.763 39.228 38.487 -0.037 0.000 1.285 290 N HN 0.618 nan 8.380 nan 0.000 0.503 291 Q N 0.643 120.385 119.800 -0.096 0.000 2.368 291 Q HA -0.178 4.162 4.340 0.000 0.000 0.210 291 Q C 1.082 176.986 176.000 -0.160 0.000 0.982 291 Q CA 1.224 56.976 55.803 -0.084 0.000 0.884 291 Q CB -0.536 28.073 28.738 -0.215 0.000 0.933 291 Q HN 0.510 nan 8.270 nan 0.000 0.460 292 H N -1.869 116.981 119.070 -0.366 0.000 2.546 292 H HA 0.008 4.564 4.556 0.000 0.000 0.277 292 H C -0.333 174.969 175.328 -0.043 0.000 1.004 292 H CA -0.088 55.806 56.048 -0.257 0.000 1.231 292 H CB -0.660 28.967 29.762 -0.225 0.000 1.382 292 H HN 0.243 nan 8.280 nan 0.000 0.580 293 W N 2.045 123.198 121.300 -0.244 0.000 2.202 293 W HA 0.302 4.962 4.660 -0.000 0.000 0.332 293 W C 0.094 176.732 176.519 0.197 0.000 1.263 293 W CA -0.215 57.092 57.345 -0.063 0.000 1.223 293 W CB 0.982 30.342 29.460 -0.168 0.000 1.128 293 W HN 0.088 nan 8.180 nan 0.000 0.573 294 Q N 3.266 123.382 119.800 0.527 0.000 2.295 294 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 294 Q C -1.398 174.956 176.000 0.589 0.000 0.966 294 Q CA -0.844 55.245 55.803 0.475 0.000 0.763 294 Q CB 1.123 30.050 28.738 0.316 0.000 1.283 294 Q HN 0.475 nan 8.270 nan 0.000 0.445 295 L N 5.671 127.147 121.223 0.421 0.000 2.578 295 L HA 0.285 4.625 4.340 0.000 0.000 0.279 295 L C -0.852 176.328 176.870 0.517 0.000 1.227 295 L CA 1.101 56.161 54.840 0.368 0.000 0.900 295 L CB 0.117 42.280 42.059 0.172 0.000 1.144 295 L HN 0.825 nan 8.230 nan 0.000 0.496 296 H N 3.253 122.615 119.070 0.486 0.000 3.042 296 H HA 0.783 5.339 4.556 0.000 0.000 0.346 296 H C -1.819 173.617 175.328 0.180 0.000 1.294 296 H CA -0.797 55.479 56.048 0.379 0.000 1.141 296 H CB 0.989 30.858 29.762 0.177 0.000 1.872 296 H HN 0.784 nan 8.280 nan 0.000 0.541 297 A N 2.206 124.926 122.820 -0.168 0.000 2.371 297 A HA 0.494 4.814 4.320 0.000 0.000 0.311 297 A C -1.146 176.109 177.584 -0.548 0.000 1.068 297 A CA -0.737 50.802 52.037 -0.830 0.000 0.744 297 A CB 1.225 19.137 19.000 -1.812 0.000 1.239 297 A HN 0.734 nan 8.150 nan 0.000 0.435 298 H N 0.861 119.600 119.070 -0.551 0.000 2.472 298 H HA 0.538 5.094 4.556 0.000 0.000 0.338 298 H C -1.585 173.252 175.328 -0.817 0.000 1.133 298 H CA -0.112 55.623 56.048 -0.522 0.000 1.216 298 H CB 1.508 30.784 29.762 -0.810 0.000 1.497 298 H HN 0.529 nan 8.280 nan 0.000 0.500 299 F N 2.098 121.780 119.950 -0.448 0.000 2.477 299 F HA 0.210 4.737 4.527 -0.000 0.000 0.335 299 F C -0.713 174.956 175.800 -0.220 0.000 1.130 299 F CA -0.722 57.056 58.000 -0.370 0.000 0.948 299 F CB 0.905 39.814 39.000 -0.152 0.000 1.154 299 F HN 0.380 nan 8.300 nan 0.000 0.439 300 Y N 4.010 124.344 120.300 0.057 0.000 2.842 300 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 300 Y C -2.569 173.118 175.900 -0.354 0.000 1.019 300 Y CA -3.684 54.317 58.100 -0.165 0.000 1.258 300 Y CB 0.344 38.590 38.460 -0.356 0.000 1.106 300 Y HN 0.276 nan 8.280 nan 0.000 0.545 301 P HA 0.305 nan 4.420 nan 0.000 0.292 301 P C -2.301 174.889 177.300 -0.183 0.000 1.283 301 P CA -2.215 60.799 63.100 -0.144 0.000 0.835 301 P CB 2.305 33.977 31.700 -0.046 0.000 1.017 302 P HA 0.054 nan 4.420 nan 0.000 0.228 302 P C 0.357 177.641 177.300 -0.026 0.000 1.166 302 P CA 0.528 63.529 63.100 -0.165 0.000 0.812 302 P CB 0.401 31.912 31.700 -0.314 0.000 0.857 303 L N 0.321 121.449 121.223 -0.159 0.000 2.525 303 L HA -0.007 4.333 4.340 0.000 0.000 0.278 303 L C 1.708 178.774 176.870 0.326 0.000 1.218 303 L CA -0.045 54.793 54.840 -0.004 0.000 0.878 303 L CB 0.007 42.038 42.059 -0.047 0.000 1.127 303 L HN -0.053 nan 8.230 nan 0.000 0.492 304 L N 2.984 124.354 121.223 0.244 0.000 3.112 304 L HA 0.225 4.565 4.340 0.000 0.000 0.166 304 L C 2.052 179.118 176.870 0.327 0.000 1.170 304 L CA 0.665 55.702 54.840 0.329 0.000 0.854 304 L CB -0.225 41.890 42.059 0.093 0.000 1.424 304 L HN 0.485 nan 8.230 nan 0.000 0.542 305 R N 0.103 120.623 120.500 0.032 0.000 2.173 305 R HA 0.295 4.635 4.340 0.000 0.000 0.208 305 R C 0.412 176.538 176.300 -0.290 0.000 1.035 305 R CA 0.868 56.953 56.100 -0.026 0.000 1.004 305 R CB -0.001 30.260 30.300 -0.064 0.000 0.917 305 R HN 0.615 nan 8.270 nan 0.000 0.462 306 S N -2.066 113.223 115.700 -0.685 0.000 2.680 306 S HA 0.332 4.802 4.470 0.000 0.000 0.276 306 S C 0.210 174.165 174.600 -1.074 0.000 1.189 306 S CA -0.301 57.113 58.200 -1.310 0.000 0.909 306 S CB 0.682 63.562 63.200 -0.532 0.000 1.227 306 S HN -0.028 nan 8.310 nan 0.000 0.501 307 A N 0.668 123.086 122.820 -0.671 0.000 2.119 307 A HA 0.208 4.528 4.320 0.000 0.000 0.217 307 A C 1.825 179.319 177.584 -0.150 0.000 1.153 307 A CA 1.950 53.844 52.037 -0.239 0.000 0.692 307 A CB -1.252 17.708 19.000 -0.066 0.000 0.799 307 A HN 1.560 nan 8.150 nan 0.000 0.458 308 T N -4.272 110.189 114.554 -0.156 0.000 3.044 308 T HA 0.398 4.748 4.350 0.000 0.000 0.260 308 T C -0.024 174.665 174.700 -0.018 0.000 1.019 308 T CA 0.140 62.209 62.100 -0.053 0.000 0.921 308 T CB 0.096 68.960 68.868 -0.006 0.000 1.053 308 T HN 0.007 nan 8.240 nan 0.000 0.533 309 V N 3.384 123.238 119.914 -0.100 0.000 2.350 309 V HA 0.578 4.698 4.120 0.000 0.000 0.285 309 V C 0.029 176.044 176.094 -0.131 0.000 1.014 309 V CA -1.276 60.968 62.300 -0.093 0.000 0.831 309 V CB 0.957 32.690 31.823 -0.149 0.000 1.000 309 V HN 0.583 nan 8.190 nan 0.000 0.433 310 R N 3.045 123.479 120.500 -0.110 0.000 2.758 310 R HA 0.801 5.141 4.340 0.000 0.000 0.265 310 R C -0.465 175.721 176.300 -0.190 0.000 1.016 310 R CA -1.036 54.967 56.100 -0.162 0.000 1.040 310 R CB 1.575 31.706 30.300 -0.283 0.000 1.152 310 R HN 0.483 nan 8.270 nan 0.000 0.503 311 K N 1.040 121.381 120.400 -0.099 0.000 2.143 311 K HA 0.280 4.600 4.320 0.000 0.000 0.272 311 K C -1.612 174.956 176.600 -0.053 0.000 1.001 311 K CA -0.308 55.961 56.287 -0.029 0.000 0.915 311 K CB 0.803 33.329 32.500 0.044 0.000 1.047 311 K HN 0.474 nan 8.250 nan 0.000 0.458 312 F N 3.647 123.615 119.950 0.031 0.000 2.449 312 F HA 0.389 4.916 4.527 0.000 0.000 0.342 312 F C 0.001 175.824 175.800 0.039 0.000 1.127 312 F CA -0.796 57.268 58.000 0.107 0.000 0.975 312 F CB 1.734 40.824 39.000 0.150 0.000 1.146 312 F HN 0.418 nan 8.300 nan 0.000 0.444 313 M N 6.469 126.169 119.600 0.166 0.000 2.923 313 M HA 0.475 4.955 4.480 0.000 0.000 0.311 313 M C -0.959 175.405 176.300 0.106 0.000 1.376 313 M CA -0.147 55.165 55.300 0.021 0.000 1.468 313 M CB -0.386 32.147 32.600 -0.112 0.000 1.151 313 M HN 0.475 nan 8.290 nan 0.000 0.517 314 V N 0.703 120.692 119.914 0.124 0.000 3.103 314 V HA 1.019 5.139 4.120 0.000 0.000 0.311 314 V C 0.580 176.732 176.094 0.096 0.000 1.322 314 V CA -0.135 62.235 62.300 0.116 0.000 1.063 314 V CB 0.735 32.654 31.823 0.161 0.000 1.090 314 V HN 0.779 nan 8.190 nan 0.000 0.462 315 G N 0.128 108.976 108.800 0.079 0.000 2.646 315 G HA2 -0.451 3.509 3.960 0.000 0.000 0.324 315 G HA3 -0.451 3.509 3.960 0.000 0.000 0.324 315 G C 0.623 175.569 174.900 0.077 0.000 1.195 315 G CA 1.953 47.101 45.100 0.081 0.000 0.976 315 G HN 1.964 nan 8.290 nan 0.000 0.546 316 Y N 2.562 122.868 120.300 0.010 0.000 2.165 316 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 316 Y C 3.093 178.988 175.900 -0.007 0.000 1.155 316 Y CA 2.873 60.974 58.100 0.001 0.000 1.164 316 Y CB -0.290 38.168 38.460 -0.002 0.000 0.978 316 Y HN 0.657 nan 8.280 nan 0.000 0.513 317 E N -0.398 119.853 120.200 0.085 0.000 2.118 317 E HA -0.264 4.086 4.350 0.000 0.000 0.195 317 E C 2.058 178.606 176.600 -0.088 0.000 0.992 317 E CA 1.727 58.120 56.400 -0.012 0.000 0.804 317 E CB -0.315 29.380 29.700 -0.009 0.000 0.741 317 E HN 0.600 nan 8.360 nan 0.000 0.458 318 M N -0.127 119.437 119.600 -0.060 0.000 2.476 318 M HA 0.027 4.507 4.480 0.000 0.000 0.262 318 M C 1.803 178.046 176.300 -0.094 0.000 1.111 318 M CA 0.673 55.939 55.300 -0.057 0.000 1.127 318 M CB 0.352 32.945 32.600 -0.012 0.000 1.376 318 M HN 0.049 nan 8.290 nan 0.000 0.465 319 L N -1.105 120.031 121.223 -0.146 0.000 2.590 319 L HA 0.231 4.571 4.340 0.000 0.000 0.227 319 L C 1.691 178.405 176.870 -0.259 0.000 1.099 319 L CA 0.013 54.758 54.840 -0.158 0.000 0.872 319 L CB 0.043 42.026 42.059 -0.125 0.000 1.088 319 L HN 0.210 nan 8.230 nan 0.000 0.479 320 A N -0.187 122.369 122.820 -0.440 0.000 1.761 320 A HA 0.362 4.682 4.320 0.000 0.000 0.168 320 A C -0.065 177.316 177.584 -0.339 0.000 1.884 320 A CA 0.156 51.875 52.037 -0.530 0.000 1.217 320 A CB 0.661 18.955 19.000 -1.177 0.000 0.934 320 A HN 0.166 nan 8.150 nan 0.000 0.682 321 E N -0.734 119.245 120.200 -0.369 0.000 2.388 321 E HA 0.371 4.721 4.350 0.000 0.000 0.281 321 E C -1.390 175.211 176.600 0.001 0.000 1.046 321 E CA -0.523 55.823 56.400 -0.090 0.000 0.825 321 E CB 0.520 30.236 29.700 0.027 0.000 1.243 321 E HN 0.080 nan 8.360 nan 0.000 0.438 322 T N 2.272 116.813 114.554 -0.021 0.000 2.946 322 T HA -0.017 4.333 4.350 0.000 0.000 0.312 322 T C -0.396 174.306 174.700 0.002 0.000 1.066 322 T CA 0.402 62.468 62.100 -0.056 0.000 1.138 322 T CB 0.445 69.228 68.868 -0.142 0.000 1.014 322 T HN 0.362 nan 8.240 nan 0.000 0.544 323 Q N 3.190 122.973 119.800 -0.028 0.000 2.290 323 Q HA 0.280 4.620 4.340 0.000 0.000 0.269 323 Q C -0.873 175.066 176.000 -0.101 0.000 1.016 323 Q CA -0.847 54.937 55.803 -0.031 0.000 0.754 323 Q CB 1.185 29.933 28.738 0.015 0.000 1.247 323 Q HN 0.800 nan 8.270 nan 0.000 0.451 324 R N 2.003 122.430 120.500 -0.121 0.000 2.540 324 R HA 0.487 4.827 4.340 0.000 0.000 0.287 324 R C -0.537 175.690 176.300 -0.122 0.000 0.980 324 R CA -0.672 55.346 56.100 -0.137 0.000 0.966 324 R CB 1.007 31.218 30.300 -0.148 0.000 1.106 324 R HN 0.345 nan 8.270 nan 0.000 0.480 325 D N 1.257 121.593 120.400 -0.105 0.000 2.327 325 D HA 0.084 4.724 4.640 0.000 0.000 0.205 325 D C 0.665 176.921 176.300 -0.074 0.000 0.989 325 D CA 0.589 54.541 54.000 -0.080 0.000 0.873 325 D CB 0.250 41.018 40.800 -0.054 0.000 0.955 325 D HN 0.494 nan 8.370 nan 0.000 0.515 326 L N -1.023 120.142 121.223 -0.096 0.000 2.371 326 L HA 0.618 4.958 4.340 0.000 0.000 0.262 326 L C -0.044 176.763 176.870 -0.105 0.000 1.006 326 L CA -0.958 53.829 54.840 -0.088 0.000 0.818 326 L CB 2.108 44.114 42.059 -0.087 0.000 1.354 326 L HN -0.223 nan 8.230 nan 0.000 0.415 327 T N -0.416 114.099 114.554 -0.064 0.000 2.899 327 T HA 0.455 4.805 4.350 0.000 0.000 0.295 327 T C 1.292 175.954 174.700 -0.064 0.000 1.033 327 T CA 0.010 62.085 62.100 -0.042 0.000 1.084 327 T CB 1.500 70.388 68.868 0.033 0.000 0.979 327 T HN 0.936 nan 8.240 nan 0.000 0.532 328 A N 1.439 124.224 122.820 -0.059 0.000 1.978 328 A HA -0.079 4.241 4.320 0.000 0.000 0.220 328 A C 2.158 179.734 177.584 -0.014 0.000 1.170 328 A CA 1.792 53.796 52.037 -0.055 0.000 0.636 328 A CB -0.941 18.018 19.000 -0.068 0.000 0.810 328 A HN 0.937 nan 8.150 nan 0.000 0.448 329 E N -0.357 119.854 120.200 0.018 0.000 2.107 329 E HA -0.137 4.213 4.350 0.000 0.000 0.191 329 E C 2.211 178.831 176.600 0.033 0.000 0.982 329 E CA 1.293 57.718 56.400 0.041 0.000 0.809 329 E CB -0.237 29.506 29.700 0.071 0.000 0.756 329 E HN 0.745 nan 8.360 nan 0.000 0.459 330 Q N -0.016 119.796 119.800 0.020 0.000 2.084 330 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 330 Q C 2.210 178.227 176.000 0.028 0.000 0.978 330 Q CA 1.390 57.209 55.803 0.026 0.000 0.844 330 Q CB -0.194 28.552 28.738 0.012 0.000 0.898 330 Q HN 0.312 nan 8.270 nan 0.000 0.426 331 A N 1.026 123.818 122.820 -0.046 0.000 1.858 331 A HA -0.179 4.141 4.320 0.000 0.000 0.216 331 A C 2.288 179.948 177.584 0.128 0.000 1.190 331 A CA 1.770 53.765 52.037 -0.069 0.000 0.617 331 A CB -0.982 17.853 19.000 -0.275 0.000 0.827 331 A HN 0.424 nan 8.150 nan 0.000 0.443 332 A N -0.409 122.453 122.820 0.070 0.000 1.902 332 A HA -0.198 4.122 4.320 0.000 0.000 0.217 332 A C 2.032 179.651 177.584 0.058 0.000 1.181 332 A CA 1.932 54.009 52.037 0.067 0.000 0.623 332 A CB -0.604 18.415 19.000 0.033 0.000 0.818 332 A HN 0.716 nan 8.150 nan 0.000 0.443 333 E N -0.281 119.953 120.200 0.057 0.000 2.058 333 E HA -0.238 4.112 4.350 0.000 0.000 0.194 333 E C 2.266 178.899 176.600 0.055 0.000 0.997 333 E CA 1.222 57.650 56.400 0.047 0.000 0.801 333 E CB -0.153 29.578 29.700 0.051 0.000 0.746 333 E HN 0.549 nan 8.360 nan 0.000 0.450 334 R N 0.044 120.607 120.500 0.104 0.000 2.091 334 R HA -0.132 4.208 4.340 0.000 0.000 0.238 334 R C 2.625 178.941 176.300 0.027 0.000 1.136 334 R CA 1.359 57.523 56.100 0.107 0.000 0.959 334 R CB -0.414 30.049 30.300 0.271 0.000 0.856 334 R HN 0.321 nan 8.270 nan 0.000 0.437 335 L N 0.018 121.274 121.223 0.055 0.000 2.083 335 L HA -0.171 4.169 4.340 0.000 0.000 0.209 335 L C 2.567 179.393 176.870 -0.074 0.000 1.083 335 L CA 1.348 56.161 54.840 -0.045 0.000 0.752 335 L CB -0.279 41.771 42.059 -0.016 0.000 0.899 335 L HN 0.146 nan 8.230 nan 0.000 0.433 336 R N -0.453 120.025 120.500 -0.036 0.000 2.148 336 R HA -0.037 4.303 4.340 0.000 0.000 0.223 336 R C 2.383 178.658 176.300 -0.042 0.000 1.088 336 R CA 0.919 56.994 56.100 -0.043 0.000 0.985 336 R CB -0.298 29.989 30.300 -0.023 0.000 0.880 336 R HN 0.317 nan 8.270 nan 0.000 0.451 337 A N 1.236 124.036 122.820 -0.033 0.000 2.024 337 A HA -0.078 4.242 4.320 0.000 0.000 0.220 337 A C 1.389 178.945 177.584 -0.047 0.000 1.164 337 A CA 1.217 53.236 52.037 -0.031 0.000 0.643 337 A CB -0.531 18.458 19.000 -0.017 0.000 0.806 337 A HN 0.189 nan 8.150 nan 0.000 0.451 338 V N -2.914 116.955 119.914 -0.074 0.000 3.369 338 V HA 0.632 4.752 4.120 0.000 0.000 0.309 338 V C 0.618 176.669 176.094 -0.071 0.000 1.069 338 V CA -0.294 61.957 62.300 -0.082 0.000 1.042 338 V CB 0.933 32.682 31.823 -0.124 0.000 1.192 338 V HN 0.308 nan 8.190 nan 0.000 0.447 339 S N 0.255 115.918 115.700 -0.062 0.000 2.617 339 S HA 0.261 4.731 4.470 0.000 0.000 0.269 339 S C 0.447 175.008 174.600 -0.066 0.000 1.292 339 S CA 0.175 58.345 58.200 -0.050 0.000 1.010 339 S CB 0.908 64.091 63.200 -0.029 0.000 0.944 339 S HN 1.116 nan 8.310 nan 0.000 0.536 340 D N 1.714 122.079 120.400 -0.057 0.000 2.395 340 D HA 0.161 4.801 4.640 0.000 0.000 0.213 340 D C 0.097 176.373 176.300 -0.040 0.000 1.110 340 D CA -0.054 53.906 54.000 -0.066 0.000 0.835 340 D CB -0.296 40.458 40.800 -0.077 0.000 0.965 340 D HN 0.458 nan 8.370 nan 0.000 0.505 341 I N 1.678 122.233 120.570 -0.025 0.000 2.312 341 I HA 0.085 4.255 4.170 0.000 0.000 0.290 341 I C 0.473 176.592 176.117 0.003 0.000 1.008 341 I CA -0.853 60.447 61.300 -0.001 0.000 1.226 341 I CB 0.896 38.898 38.000 0.003 0.000 1.371 341 I HN 0.055 nan 8.210 nan 0.000 0.468 342 H N 7.281 126.305 119.070 -0.077 0.000 3.192 342 H HA -0.127 4.429 4.556 -0.000 0.000 0.295 342 H C 0.931 176.176 175.328 -0.137 0.000 0.943 342 H CA 0.655 56.613 56.048 -0.150 0.000 1.416 342 H CB 0.659 30.285 29.762 -0.226 0.000 1.434 342 H HN 0.615 nan 8.280 nan 0.000 0.565 343 F N 4.271 124.003 119.950 -0.364 0.000 2.214 343 F HA -0.255 4.272 4.527 -0.000 0.000 0.302 343 F C 1.873 177.671 175.800 -0.003 0.000 1.063 343 F CA 1.270 59.169 58.000 -0.167 0.000 1.319 343 F CB -0.462 38.421 39.000 -0.195 0.000 1.046 343 F HN 0.359 nan 8.300 nan 0.000 0.505 344 R N 0.382 120.842 120.500 -0.067 0.000 2.276 344 R HA 0.144 4.484 4.340 0.000 0.000 0.196 344 R C 0.668 177.008 176.300 0.066 0.000 0.961 344 R CA 0.287 56.434 56.100 0.079 0.000 1.024 344 R CB -0.110 30.203 30.300 0.022 0.000 0.940 344 R HN 0.457 nan 8.270 nan 0.000 0.480 345 E N 0.000 120.237 120.200 0.061 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.421 56.400 0.034 0.000 0.976 345 E CB 0.000 29.715 29.700 0.025 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440