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 3f7w_1_A DATA FIRST_RESID 0 DATA SEQUENCE GVNSVAARVT ELTGREVAAV AERGHSHRWH LYRVELADGT PLFVKALPDD DATA SEQUENCE APALDGLFRA EALGLDWLGR SFGSPVPQVA GWDDRTLAXE WVDERPPTPE DATA SEQUENCE AAERFGHQLA AXHLAGAESF GATWDGYIGP LPXDNTPRST WPEFYAEQRI DATA SEQUENCE LPYLRRAADR GALTPGDVRL VEKVLDALDH LAGDPEPPAR IHGDLWNGNV DATA SEQUENCE LWQDDGAVVI DPAAHGGHRE ADLAXLALFG LPYLDRVRDA YNEVAPLAEG DATA SEQUENCE WRARIPLHQL HPLLVHVCLF GAAYRTTLVD TARAALRA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.892 174.900 -0.014 0.000 0.946 0 G CA 0.000 45.203 45.100 0.171 0.000 0.502 1 V N -0.251 119.619 119.914 -0.073 0.000 3.405 1 V HA 0.407 4.527 4.120 0.000 0.000 0.238 1 V C -0.578 175.451 176.094 -0.107 0.000 1.592 1 V CA -0.728 61.495 62.300 -0.128 0.000 0.936 1 V CB 0.512 32.295 31.823 -0.066 0.000 1.085 1 V HN 0.644 nan 8.190 nan 0.000 0.498 2 N N 3.228 121.831 118.700 -0.161 0.000 2.451 2 N HA 0.235 4.975 4.740 0.000 0.000 0.264 2 N C 0.728 176.178 175.510 -0.100 0.000 1.167 2 N CA 0.590 53.581 53.050 -0.099 0.000 0.898 2 N CB 1.385 39.829 38.487 -0.072 0.000 1.176 2 N HN 1.055 nan 8.380 nan 0.000 0.507 3 S N 0.229 115.867 115.700 -0.104 0.000 3.549 3 S HA -0.140 4.330 4.470 0.000 0.000 0.366 3 S C 1.513 176.035 174.600 -0.130 0.000 1.012 3 S CA -0.060 58.080 58.200 -0.101 0.000 1.141 3 S CB -1.298 61.861 63.200 -0.069 0.000 0.910 3 S HN 0.289 nan 8.310 nan 0.000 0.471 4 V N 0.474 120.262 119.914 -0.211 0.000 2.380 4 V HA -0.335 3.785 4.120 0.000 0.000 0.251 4 V C 2.658 178.646 176.094 -0.176 0.000 1.063 4 V CA 2.563 64.706 62.300 -0.262 0.000 1.055 4 V CB -1.268 30.204 31.823 -0.585 0.000 0.657 4 V HN 0.887 nan 8.190 nan 0.000 0.455 5 A N -0.050 122.678 122.820 -0.153 0.000 1.883 5 A HA -0.161 4.159 4.320 0.000 0.000 0.217 5 A C 2.454 179.995 177.584 -0.071 0.000 1.186 5 A CA 2.283 54.261 52.037 -0.097 0.000 0.624 5 A CB -0.824 18.128 19.000 -0.080 0.000 0.822 5 A HN 0.599 nan 8.150 nan 0.000 0.444 6 A N -0.250 122.528 122.820 -0.071 0.000 1.877 6 A HA -0.166 4.154 4.320 0.000 0.000 0.216 6 A C 2.238 179.790 177.584 -0.053 0.000 1.186 6 A CA 1.654 53.658 52.037 -0.055 0.000 0.620 6 A CB -0.462 18.506 19.000 -0.053 0.000 0.822 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 R N -0.744 119.719 120.500 -0.062 0.000 2.081 7 R HA -0.067 4.273 4.340 0.000 0.000 0.235 7 R C 2.014 178.290 176.300 -0.040 0.000 1.131 7 R CA 1.407 57.474 56.100 -0.054 0.000 0.960 7 R CB -0.585 29.679 30.300 -0.060 0.000 0.856 7 R HN 0.377 nan 8.270 nan 0.000 0.436 8 V N 0.463 120.353 119.914 -0.039 0.000 2.295 8 V HA -0.256 3.864 4.120 0.000 0.000 0.246 8 V C 2.102 178.187 176.094 -0.015 0.000 1.049 8 V CA 2.266 64.556 62.300 -0.017 0.000 1.024 8 V CB -0.590 31.223 31.823 -0.017 0.000 0.648 8 V HN 0.413 nan 8.190 nan 0.000 0.447 9 T N -0.515 114.025 114.554 -0.025 0.000 2.720 9 T HA -0.267 4.083 4.350 0.000 0.000 0.268 9 T C 1.867 176.553 174.700 -0.023 0.000 1.037 9 T CA 1.900 63.987 62.100 -0.021 0.000 1.144 9 T CB -0.253 68.600 68.868 -0.025 0.000 0.864 9 T HN 0.671 nan 8.240 nan 0.000 0.444 10 E N 0.607 120.788 120.200 -0.032 0.000 2.058 10 E HA -0.131 4.219 4.350 0.000 0.000 0.194 10 E C 2.089 178.664 176.600 -0.041 0.000 0.997 10 E CA 1.050 57.427 56.400 -0.038 0.000 0.801 10 E CB -0.194 29.478 29.700 -0.047 0.000 0.746 10 E HN 0.452 nan 8.360 nan 0.000 0.450 11 L N 0.099 121.300 121.223 -0.037 0.000 2.179 11 L HA -0.051 4.289 4.340 0.000 0.000 0.208 11 L C 2.641 179.501 176.870 -0.017 0.000 1.096 11 L CA 1.480 56.297 54.840 -0.040 0.000 0.779 11 L CB -0.146 41.898 42.059 -0.025 0.000 0.922 11 L HN 0.335 nan 8.230 nan 0.000 0.443 12 T N -5.059 109.494 114.554 -0.002 0.000 2.990 12 T HA 0.215 4.565 4.350 0.000 0.000 0.250 12 T C 1.515 176.218 174.700 0.005 0.000 1.041 12 T CA 0.511 62.619 62.100 0.012 0.000 1.010 12 T CB 0.740 69.623 68.868 0.025 0.000 1.003 12 T HN 0.358 nan 8.240 nan 0.000 0.499 13 G N 2.068 110.865 108.800 -0.005 0.000 2.168 13 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 13 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 13 G C 0.112 175.011 174.900 -0.003 0.000 0.977 13 G CA 0.016 45.112 45.100 -0.007 0.000 0.659 13 G HN 0.640 nan 8.290 nan 0.000 0.533 14 R N 0.433 120.933 120.500 0.000 0.000 2.604 14 R HA 0.463 4.803 4.340 0.000 0.000 0.287 14 R C 0.130 176.428 176.300 -0.004 0.000 0.970 14 R CA -0.849 55.252 56.100 0.002 0.000 0.946 14 R CB 1.153 31.459 30.300 0.010 0.000 1.127 14 R HN 0.496 nan 8.270 nan 0.000 0.473 15 E N 1.593 121.790 120.200 -0.005 0.000 2.344 15 E HA 0.107 4.457 4.350 0.000 0.000 0.270 15 E C -0.734 175.859 176.600 -0.011 0.000 1.021 15 E CA -0.261 56.133 56.400 -0.010 0.000 0.887 15 E CB 0.934 30.629 29.700 -0.009 0.000 0.997 15 E HN 0.139 nan 8.360 nan 0.000 0.429 16 V N 4.462 124.365 119.914 -0.017 0.000 2.383 16 V HA 0.229 4.350 4.120 0.000 0.000 0.275 16 V C 0.807 176.887 176.094 -0.024 0.000 1.036 16 V CA 0.235 62.522 62.300 -0.022 0.000 0.889 16 V CB 1.085 32.890 31.823 -0.031 0.000 0.985 16 V HN 0.884 nan 8.190 nan 0.000 0.459 17 A N 4.133 126.939 122.820 -0.024 0.000 2.063 17 A HA 0.779 5.099 4.320 0.000 0.000 0.211 17 A C 0.926 178.493 177.584 -0.028 0.000 1.177 17 A CA 0.831 52.854 52.037 -0.024 0.000 0.759 17 A CB 0.222 19.209 19.000 -0.022 0.000 0.857 17 A HN 1.211 nan 8.150 nan 0.000 0.468 18 A N -1.400 121.400 122.820 -0.034 0.000 2.605 18 A HA 0.594 4.914 4.320 0.000 0.000 0.294 18 A C -1.523 176.039 177.584 -0.038 0.000 1.062 18 A CA -0.331 51.685 52.037 -0.035 0.000 0.682 18 A CB 1.026 20.003 19.000 -0.039 0.000 1.278 18 A HN 0.547 nan 8.150 nan 0.000 0.410 19 V N 0.448 120.347 119.914 -0.026 0.000 2.577 19 V HA 0.806 4.926 4.120 0.000 0.000 0.303 19 V C 0.118 176.241 176.094 0.048 0.000 1.042 19 V CA -0.055 62.241 62.300 -0.006 0.000 0.872 19 V CB 1.546 33.335 31.823 -0.056 0.000 0.998 19 V HN 1.740 nan 8.190 nan 0.000 0.423 20 A N 3.366 126.244 122.820 0.097 0.000 2.371 20 A HA 0.796 5.116 4.320 0.000 0.000 0.311 20 A C -0.433 177.283 177.584 0.221 0.000 1.068 20 A CA -0.682 51.423 52.037 0.113 0.000 0.744 20 A CB 1.040 20.055 19.000 0.026 0.000 1.239 20 A HN 0.828 nan 8.150 nan 0.000 0.435 21 E N 1.028 121.338 120.200 0.182 0.000 2.360 21 E HA 0.282 4.632 4.350 0.000 0.000 0.269 21 E C -0.199 176.430 176.600 0.047 0.000 1.022 21 E CA -0.202 56.245 56.400 0.079 0.000 0.887 21 E CB 0.706 30.440 29.700 0.058 0.000 0.990 21 E HN 0.430 nan 8.360 nan 0.000 0.426 22 R N 1.976 122.474 120.500 -0.003 0.000 2.690 22 R HA 0.242 4.582 4.340 0.000 0.000 0.419 22 R C 0.306 176.645 176.300 0.065 0.000 1.090 22 R CA 0.215 56.382 56.100 0.113 0.000 1.064 22 R CB 0.744 31.231 30.300 0.312 0.000 1.391 22 R HN 0.868 nan 8.270 nan 0.000 0.586 23 G N 0.528 109.320 108.800 -0.013 0.000 2.508 23 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 23 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 23 G C -0.849 174.019 174.900 -0.054 0.000 1.287 23 G CA -0.297 44.794 45.100 -0.014 0.000 0.916 23 G HN 0.569 nan 8.290 nan 0.000 0.574 24 H N -3.065 115.955 119.070 -0.083 0.000 3.016 24 H HA 0.937 5.493 4.556 0.000 0.000 0.362 24 H C -0.480 174.704 175.328 -0.240 0.000 1.233 24 H CA 0.260 56.189 56.048 -0.199 0.000 1.124 24 H CB 1.355 30.939 29.762 -0.296 0.000 1.850 24 H HN 2.037 nan 8.280 nan 0.000 0.549 25 S N 1.081 116.513 115.700 -0.448 0.000 2.619 25 S HA 0.456 4.926 4.470 0.000 0.000 0.280 25 S C -0.007 173.926 174.600 -1.111 0.000 1.150 25 S CA 0.086 57.930 58.200 -0.593 0.000 0.978 25 S CB 0.260 63.308 63.200 -0.253 0.000 1.041 25 S HN 1.041 nan 8.310 nan 0.000 0.485 26 H N 3.417 122.058 119.070 -0.715 0.000 1.452 26 H HA -0.229 4.327 4.556 0.000 0.000 0.090 26 H C 0.758 175.653 175.328 -0.722 0.000 0.942 26 H CA 2.122 57.730 56.048 -0.734 0.000 1.901 26 H CB -0.787 28.406 29.762 -0.948 0.000 2.257 26 H HN 0.763 nan 8.280 nan 0.000 0.961 27 R N 1.162 121.273 120.500 -0.649 0.000 2.432 27 R HA 0.156 4.496 4.340 0.000 0.000 0.260 27 R C 0.063 176.364 176.300 0.002 0.000 0.935 27 R CA 0.293 56.288 56.100 -0.175 0.000 1.080 27 R CB 0.328 30.689 30.300 0.102 0.000 1.155 27 R HN 0.276 nan 8.270 nan 0.000 0.531 28 W N -0.879 120.438 121.300 0.028 0.000 2.736 28 W HA 0.511 5.171 4.660 0.001 0.000 0.355 28 W C -0.247 176.195 176.519 -0.128 0.000 1.102 28 W CA -1.126 56.263 57.345 0.074 0.000 1.164 28 W CB 0.444 30.084 29.460 0.299 0.000 1.422 28 W HN -0.201 nan 8.180 nan 0.000 0.572 29 H N 1.187 120.463 119.070 0.343 0.000 2.533 29 H HA 0.574 5.130 4.556 -0.000 0.000 0.343 29 H C -0.544 174.791 175.328 0.012 0.000 1.160 29 H CA -0.787 55.312 56.048 0.086 0.000 1.218 29 H CB 2.013 31.823 29.762 0.079 0.000 1.566 29 H HN 0.215 nan 8.280 nan 0.000 0.522 30 L N 2.412 123.530 121.223 -0.175 0.000 2.346 30 L HA 0.454 4.794 4.340 0.000 0.000 0.274 30 L C -1.182 175.415 176.870 -0.456 0.000 1.007 30 L CA -0.808 53.945 54.840 -0.145 0.000 0.818 30 L CB 1.218 43.369 42.059 0.152 0.000 1.284 30 L HN 0.507 nan 8.230 nan 0.000 0.424 31 Y N 0.210 120.590 120.300 0.134 0.000 2.544 31 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 31 Y C -0.439 175.600 175.900 0.233 0.000 1.062 31 Y CA -0.832 57.359 58.100 0.152 0.000 1.023 31 Y CB 2.092 40.596 38.460 0.073 0.000 1.308 31 Y HN 0.443 nan 8.280 nan 0.000 0.457 32 R N 2.028 122.691 120.500 0.272 0.000 2.207 32 R HA 0.720 5.060 4.340 0.000 0.000 0.334 32 R C -1.884 174.399 176.300 -0.029 0.000 1.013 32 R CA -0.424 55.647 56.100 -0.049 0.000 0.858 32 R CB 0.700 30.632 30.300 -0.613 0.000 1.094 32 R HN 0.579 nan 8.270 nan 0.000 0.457 33 V N 4.285 124.197 119.914 -0.003 0.000 2.448 33 V HA 0.288 4.408 4.120 0.000 0.000 0.295 33 V C -0.333 175.734 176.094 -0.045 0.000 1.025 33 V CA -0.712 61.581 62.300 -0.012 0.000 0.859 33 V CB 1.636 33.469 31.823 0.018 0.000 0.988 33 V HN 0.774 nan 8.190 nan 0.000 0.431 34 E N 4.201 124.365 120.200 -0.059 0.000 2.158 34 E HA 0.578 4.928 4.350 0.000 0.000 0.271 34 E C -0.947 175.636 176.600 -0.029 0.000 0.911 34 E CA -0.582 55.783 56.400 -0.057 0.000 0.767 34 E CB 1.369 31.022 29.700 -0.079 0.000 1.120 34 E HN 0.586 nan 8.360 nan 0.000 0.405 35 L N 2.644 123.859 121.223 -0.013 0.000 2.479 35 L HA 0.282 4.622 4.340 0.000 0.000 0.249 35 L C 1.588 178.453 176.870 -0.009 0.000 1.178 35 L CA -0.170 54.666 54.840 -0.006 0.000 0.811 35 L CB 0.583 42.647 42.059 0.008 0.000 1.187 35 L HN 0.755 nan 8.230 nan 0.000 0.480 36 A N 0.702 123.518 122.820 -0.007 0.000 1.978 36 A HA -0.199 4.121 4.320 0.000 0.000 0.220 36 A C 1.531 179.113 177.584 -0.005 0.000 1.170 36 A CA 1.832 53.865 52.037 -0.007 0.000 0.636 36 A CB -0.616 18.381 19.000 -0.006 0.000 0.810 36 A HN 0.921 nan 8.150 nan 0.000 0.448 37 D N -2.247 118.153 120.400 -0.000 0.000 2.328 37 D HA 0.277 4.917 4.640 0.000 0.000 0.226 37 D C 1.130 177.431 176.300 0.002 0.000 1.066 37 D CA 0.964 54.965 54.000 0.002 0.000 0.861 37 D CB -0.462 40.342 40.800 0.007 0.000 0.912 37 D HN 0.767 nan 8.370 nan 0.000 0.521 38 G N -0.319 108.478 108.800 -0.004 0.000 2.217 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 38 G C 0.448 175.346 174.900 -0.004 0.000 0.990 38 G CA 0.199 45.294 45.100 -0.008 0.000 0.627 38 G HN 0.437 nan 8.290 nan 0.000 0.522 39 T N 4.569 119.129 114.554 0.010 0.000 2.829 39 T HA 0.451 4.801 4.350 0.000 0.000 0.293 39 T C -1.890 172.824 174.700 0.024 0.000 0.970 39 T CA 0.403 62.521 62.100 0.029 0.000 1.168 39 T CB 1.684 70.576 68.868 0.040 0.000 0.911 39 T HN 0.370 nan 8.240 nan 0.000 0.535 40 P HA 0.531 nan 4.420 nan 0.000 0.290 40 P C -1.001 176.398 177.300 0.166 0.000 1.275 40 P CA -0.687 62.414 63.100 0.002 0.000 0.841 40 P CB 1.176 32.795 31.700 -0.135 0.000 1.042 41 L N 2.452 123.780 121.223 0.175 0.000 2.381 41 L HA 0.495 4.835 4.340 0.000 0.000 0.268 41 L C -0.240 176.922 176.870 0.486 0.000 0.997 41 L CA -1.035 53.983 54.840 0.297 0.000 0.818 41 L CB 1.979 44.144 42.059 0.176 0.000 1.310 41 L HN 0.286 nan 8.230 nan 0.000 0.416 42 F N 3.342 123.552 119.950 0.434 0.000 2.411 42 F HA 0.606 5.133 4.527 -0.000 0.000 0.350 42 F C -0.578 175.403 175.800 0.301 0.000 1.114 42 F CA -0.559 57.727 58.000 0.476 0.000 1.135 42 F CB 1.179 40.375 39.000 0.327 0.000 1.120 42 F HN 0.016 nan 8.300 nan 0.000 0.495 43 V N 6.560 126.354 119.914 -0.199 0.000 2.531 43 V HA 0.386 4.506 4.120 0.000 0.000 0.301 43 V C -0.636 175.342 176.094 -0.192 0.000 1.034 43 V CA -1.098 61.137 62.300 -0.109 0.000 0.865 43 V CB 1.879 33.755 31.823 0.088 0.000 0.995 43 V HN 0.629 nan 8.190 nan 0.000 0.424 44 K N 3.088 123.416 120.400 -0.120 0.000 2.138 44 K HA 0.888 5.209 4.320 0.000 0.000 0.263 44 K C -0.468 176.360 176.600 0.381 0.000 0.965 44 K CA -0.436 55.911 56.287 0.100 0.000 0.868 44 K CB 2.169 34.611 32.500 -0.097 0.000 1.083 44 K HN 0.840 nan 8.250 nan 0.000 0.443 45 A N 3.231 126.361 122.820 0.518 0.000 2.488 45 A HA 0.414 4.734 4.320 0.000 0.000 0.295 45 A C -0.999 176.870 177.584 0.476 0.000 1.045 45 A CA -0.800 51.489 52.037 0.419 0.000 0.703 45 A CB 0.725 19.909 19.000 0.307 0.000 1.271 45 A HN 0.643 nan 8.150 nan 0.000 0.400 46 L N 2.679 124.044 121.223 0.238 0.000 2.439 46 L HA 0.333 4.673 4.340 0.000 0.000 0.269 46 L C -1.970 175.022 176.870 0.204 0.000 1.179 46 L CA -1.704 53.285 54.840 0.248 0.000 0.828 46 L CB 0.762 42.829 42.059 0.014 0.000 1.106 46 L HN 0.431 nan 8.230 nan 0.000 0.467 47 P HA 0.016 nan 4.420 nan 0.000 0.268 47 P C -0.167 177.165 177.300 0.054 0.000 1.205 47 P CA -0.214 62.959 63.100 0.122 0.000 0.771 47 P CB 0.515 32.296 31.700 0.135 0.000 0.858 48 D N 1.040 121.448 120.400 0.014 0.000 2.170 48 D HA -0.191 4.449 4.640 0.000 0.000 0.193 48 D C 0.467 176.762 176.300 -0.009 0.000 1.004 48 D CA 1.720 55.714 54.000 -0.010 0.000 0.860 48 D CB -0.158 40.630 40.800 -0.019 0.000 0.931 48 D HN 0.487 nan 8.370 nan 0.000 0.448 49 D N -0.741 119.663 120.400 0.006 0.000 2.535 49 D HA 0.273 4.913 4.640 0.000 0.000 0.229 49 D C -0.064 176.248 176.300 0.020 0.000 1.238 49 D CA -0.113 53.891 54.000 0.006 0.000 0.824 49 D CB 0.603 41.406 40.800 0.005 0.000 1.045 49 D HN 0.025 nan 8.370 nan 0.000 0.500 50 A N 2.493 125.334 122.820 0.034 0.000 2.354 50 A HA 0.475 4.795 4.320 0.000 0.000 0.269 50 A C -2.208 175.401 177.584 0.041 0.000 1.109 50 A CA -0.951 51.117 52.037 0.052 0.000 0.800 50 A CB 0.308 19.361 19.000 0.088 0.000 1.045 50 A HN -0.094 nan 8.150 nan 0.000 0.489 51 P HA 0.455 nan 4.420 nan 0.000 0.275 51 P C -0.649 176.684 177.300 0.056 0.000 1.228 51 P CA 0.078 63.203 63.100 0.042 0.000 0.786 51 P CB 1.459 33.186 31.700 0.044 0.000 0.927 52 A N 3.266 126.113 122.820 0.045 0.000 2.498 52 A HA 0.552 4.872 4.320 0.000 0.000 0.298 52 A C -0.417 177.200 177.584 0.056 0.000 1.075 52 A CA -0.979 51.091 52.037 0.055 0.000 0.714 52 A CB 0.886 19.887 19.000 0.001 0.000 1.299 52 A HN 0.487 nan 8.150 nan 0.000 0.407 53 L N 1.558 122.816 121.223 0.059 0.000 2.499 53 L HA 0.054 4.394 4.340 0.000 0.000 0.273 53 L C 0.242 177.156 176.870 0.073 0.000 1.195 53 L CA -0.075 54.801 54.840 0.060 0.000 0.882 53 L CB 0.196 42.234 42.059 -0.035 0.000 1.133 53 L HN 0.792 nan 8.230 nan 0.000 0.483 54 D N 2.640 123.132 120.400 0.154 0.000 2.487 54 D HA 0.226 4.866 4.640 0.000 0.000 0.243 54 D C 1.108 177.560 176.300 0.253 0.000 1.154 54 D CA 1.443 55.543 54.000 0.166 0.000 0.876 54 D CB 0.691 41.583 40.800 0.154 0.000 1.161 54 D HN 0.718 nan 8.370 nan 0.000 0.478 55 G N 2.884 111.805 108.800 0.202 0.000 2.155 55 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 55 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 55 G C 0.905 175.941 174.900 0.227 0.000 0.983 55 G CA 0.592 45.841 45.100 0.249 0.000 0.676 55 G HN 0.551 nan 8.290 nan 0.000 0.528 56 L N -0.640 120.591 121.223 0.014 0.000 1.976 56 L HA 0.243 4.583 4.340 0.000 0.000 0.209 56 L C 2.560 179.358 176.870 -0.119 0.000 1.071 56 L CA 2.680 57.326 54.840 -0.322 0.000 0.746 56 L CB -0.536 41.261 42.059 -0.437 0.000 0.890 56 L HN 0.166 nan 8.230 nan 0.000 0.432 57 F N 0.051 119.848 119.950 -0.255 0.000 2.186 57 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 57 F C 2.773 178.369 175.800 -0.340 0.000 1.090 57 F CA 1.548 59.394 58.000 -0.258 0.000 1.307 57 F CB -0.710 38.223 39.000 -0.111 0.000 1.019 57 F HN 0.117 nan 8.300 nan 0.000 0.489 58 R N 0.491 120.956 120.500 -0.059 0.000 2.091 58 R HA -0.194 4.146 4.340 0.000 0.000 0.238 58 R C 2.307 178.293 176.300 -0.524 0.000 1.136 58 R CA 1.417 57.287 56.100 -0.383 0.000 0.959 58 R CB -0.464 29.864 30.300 0.046 0.000 0.856 58 R HN 0.241 nan 8.270 nan 0.000 0.437 59 A N 0.652 123.313 122.820 -0.265 0.000 1.902 59 A HA -0.223 4.097 4.320 0.000 0.000 0.217 59 A C 2.023 179.334 177.584 -0.454 0.000 1.181 59 A CA 1.708 53.565 52.037 -0.299 0.000 0.623 59 A CB -0.522 18.598 19.000 0.201 0.000 0.818 59 A HN 0.605 nan 8.150 nan 0.000 0.443 60 E N -0.378 119.590 120.200 -0.387 0.000 2.046 60 E HA -0.030 4.320 4.350 0.000 0.000 0.190 60 E C 2.185 178.486 176.600 -0.498 0.000 0.982 60 E CA 0.845 57.020 56.400 -0.376 0.000 0.800 60 E CB -0.241 29.229 29.700 -0.384 0.000 0.756 60 E HN 0.516 nan 8.360 nan 0.000 0.449 61 A N 1.206 123.592 122.820 -0.723 0.000 1.877 61 A HA -0.168 4.152 4.320 0.000 0.000 0.216 61 A C 2.204 179.327 177.584 -0.767 0.000 1.186 61 A CA 1.250 52.731 52.037 -0.925 0.000 0.620 61 A CB -0.727 17.042 19.000 -2.051 0.000 0.822 61 A HN 0.308 nan 8.150 nan 0.000 0.443 62 L N -0.934 119.742 121.223 -0.911 0.000 2.093 62 L HA -0.091 4.249 4.340 0.000 0.000 0.208 62 L C 2.822 179.162 176.870 -0.884 0.000 1.085 62 L CA 1.057 55.362 54.840 -0.891 0.000 0.755 62 L CB -0.892 40.458 42.059 -1.182 0.000 0.904 62 L HN 0.512 nan 8.230 nan 0.000 0.435 63 G N 0.163 108.440 108.800 -0.872 0.000 2.402 63 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 63 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 63 G C 1.662 176.555 174.900 -0.011 0.000 1.162 63 G CA 0.348 45.294 45.100 -0.258 0.000 0.777 63 G HN 0.190 nan 8.290 nan 0.000 0.539 64 L N 0.349 121.491 121.223 -0.135 0.000 2.046 64 L HA -0.068 4.272 4.340 0.000 0.000 0.208 64 L C 2.545 179.408 176.870 -0.012 0.000 1.077 64 L CA 1.618 56.423 54.840 -0.058 0.000 0.747 64 L CB -0.339 41.660 42.059 -0.100 0.000 0.896 64 L HN 0.255 nan 8.230 nan 0.000 0.432 65 D N -0.906 119.466 120.400 -0.047 0.000 2.117 65 D HA -0.275 4.365 4.640 0.000 0.000 0.197 65 D C 1.992 178.366 176.300 0.123 0.000 0.987 65 D CA 1.187 55.200 54.000 0.022 0.000 0.829 65 D CB -0.135 40.665 40.800 0.000 0.000 0.961 65 D HN 0.324 nan 8.370 nan 0.000 0.460 66 W N 0.125 121.404 121.300 -0.034 0.000 2.409 66 W HA 0.002 4.662 4.660 -0.000 0.000 0.299 66 W C 1.777 178.343 176.519 0.078 0.000 1.203 66 W CA 0.562 57.950 57.345 0.072 0.000 1.298 66 W CB -0.445 29.145 29.460 0.217 0.000 1.127 66 W HN 0.086 nan 8.180 nan 0.000 0.528 67 L N 0.832 122.145 121.223 0.150 0.000 2.291 67 L HA 0.213 4.553 4.340 0.000 0.000 0.214 67 L C 2.203 179.030 176.870 -0.072 0.000 1.120 67 L CA 2.042 56.859 54.840 -0.038 0.000 0.799 67 L CB -0.951 41.187 42.059 0.133 0.000 0.925 67 L HN 0.087 nan 8.230 nan 0.000 0.446 68 G N -1.520 107.264 108.800 -0.027 0.000 2.985 68 G HA2 -0.064 3.896 3.960 0.000 0.000 0.209 68 G HA3 -0.064 3.896 3.960 0.000 0.000 0.209 68 G C 1.425 176.299 174.900 -0.043 0.000 1.165 68 G CA -0.234 44.851 45.100 -0.026 0.000 0.776 68 G HN 0.313 nan 8.290 nan 0.000 0.541 69 R N 0.738 121.192 120.500 -0.076 0.000 2.323 69 R HA 0.084 4.424 4.340 0.000 0.000 0.198 69 R C 0.969 177.242 176.300 -0.045 0.000 0.988 69 R CA 0.389 56.453 56.100 -0.060 0.000 1.041 69 R CB 0.089 30.337 30.300 -0.088 0.000 0.926 69 R HN 0.422 nan 8.270 nan 0.000 0.476 70 S N -0.329 115.340 115.700 -0.051 0.000 2.687 70 S HA 0.243 4.713 4.470 0.000 0.000 0.283 70 S C -0.212 174.409 174.600 0.036 0.000 1.170 70 S CA -0.940 57.251 58.200 -0.016 0.000 1.008 70 S CB 0.997 64.167 63.200 -0.049 0.000 1.026 70 S HN 0.104 nan 8.310 nan 0.000 0.541 71 F N 1.975 121.883 119.950 -0.069 0.000 2.538 71 F HA 0.444 4.971 4.527 0.000 0.000 0.371 71 F C 1.509 177.281 175.800 -0.047 0.000 1.087 71 F CA 0.785 58.752 58.000 -0.055 0.000 1.250 71 F CB -0.296 38.667 39.000 -0.062 0.000 1.110 71 F HN 1.130 nan 8.300 nan 0.000 0.570 72 G N 3.807 112.185 108.800 -0.704 0.000 2.283 72 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 72 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 72 G C 0.389 175.169 174.900 -0.199 0.000 1.029 72 G CA 0.404 45.222 45.100 -0.471 0.000 0.840 72 G HN 1.035 nan 8.290 nan 0.000 0.505 73 S N 0.500 116.110 115.700 -0.150 0.000 2.593 73 S HA 0.285 4.755 4.470 0.000 0.000 0.300 73 S C 0.017 174.579 174.600 -0.063 0.000 1.267 73 S CA 0.147 58.298 58.200 -0.082 0.000 1.065 73 S CB 0.843 64.006 63.200 -0.063 0.000 0.807 73 S HN 0.338 nan 8.310 nan 0.000 0.499 74 P HA 0.170 nan 4.420 nan 0.000 0.257 74 P C -0.471 176.816 177.300 -0.022 0.000 1.325 74 P CA -0.033 63.060 63.100 -0.012 0.000 0.850 74 P CB 0.008 31.763 31.700 0.092 0.000 1.324 75 V N 2.688 122.595 119.914 -0.012 0.000 2.465 75 V HA 0.282 4.402 4.120 0.000 0.000 0.279 75 V C -2.076 174.011 176.094 -0.011 0.000 1.045 75 V CA -1.961 60.341 62.300 0.004 0.000 0.938 75 V CB 0.868 32.702 31.823 0.018 0.000 0.986 75 V HN -0.002 nan 8.190 nan 0.000 0.467 76 P HA 0.185 nan 4.420 nan 0.000 0.271 76 P C -0.600 176.711 177.300 0.018 0.000 1.218 76 P CA -0.280 62.821 63.100 0.001 0.000 0.780 76 P CB 0.382 32.090 31.700 0.013 0.000 0.901 77 Q N 0.400 120.218 119.800 0.029 0.000 2.327 77 Q HA 0.306 4.646 4.340 0.000 0.000 0.254 77 Q C -0.479 175.557 176.000 0.060 0.000 0.952 77 Q CA -0.650 55.176 55.803 0.039 0.000 0.884 77 Q CB 0.712 29.474 28.738 0.040 0.000 1.224 77 Q HN 0.209 nan 8.270 nan 0.000 0.422 78 V N 2.046 121.997 119.914 0.061 0.000 2.432 78 V HA 0.187 4.307 4.120 0.000 0.000 0.275 78 V C 0.612 176.773 176.094 0.112 0.000 1.043 78 V CA 0.222 62.574 62.300 0.087 0.000 0.925 78 V CB 1.041 32.906 31.823 0.070 0.000 0.985 78 V HN 1.011 nan 8.190 nan 0.000 0.466 79 A N 3.823 126.715 122.820 0.121 0.000 1.984 79 A HA 0.634 4.954 4.320 0.000 0.000 0.214 79 A C 1.037 178.692 177.584 0.117 0.000 1.173 79 A CA 0.924 53.025 52.037 0.107 0.000 0.673 79 A CB 0.030 19.089 19.000 0.098 0.000 0.830 79 A HN 1.257 nan 8.150 nan 0.000 0.453 80 G N -2.053 106.845 108.800 0.165 0.000 2.411 80 G HA2 0.464 4.424 3.960 0.000 0.000 0.295 80 G HA3 0.464 4.424 3.960 0.000 0.000 0.295 80 G C -1.235 173.840 174.900 0.291 0.000 1.542 80 G CA -0.096 45.106 45.100 0.169 0.000 0.814 80 G HN 0.948 nan 8.290 nan 0.000 0.557 81 W N 1.239 122.548 121.300 0.016 0.000 3.059 81 W HA 0.709 5.369 4.660 0.000 0.000 0.329 81 W C -1.723 174.801 176.519 0.009 0.000 1.246 81 W CA -0.474 56.887 57.345 0.028 0.000 1.190 81 W CB 1.104 30.585 29.460 0.035 0.000 1.423 81 W HN 0.914 nan 8.180 nan 0.000 0.571 82 D N -1.159 119.303 120.400 0.103 0.000 2.825 82 D HA 0.145 4.785 4.640 0.000 0.000 0.327 82 D C 0.752 177.153 176.300 0.167 0.000 1.277 82 D CA -0.055 53.859 54.000 -0.143 0.000 0.950 82 D CB 0.172 40.847 40.800 -0.209 0.000 1.438 82 D HN 0.270 nan 8.370 nan 0.000 0.526 83 D N -0.767 119.645 120.400 0.019 0.000 2.350 83 D HA -0.133 4.507 4.640 0.000 0.000 0.216 83 D C 0.869 176.954 176.300 -0.360 0.000 0.968 83 D CA 0.570 54.567 54.000 -0.006 0.000 0.894 83 D CB 0.184 40.975 40.800 -0.014 0.000 0.909 83 D HN 0.190 nan 8.370 nan 0.000 0.520 84 R N -0.248 120.021 120.500 -0.386 0.000 2.344 84 R HA 0.200 4.540 4.340 0.000 0.000 0.209 84 R C 0.282 176.220 176.300 -0.603 0.000 0.886 84 R CA 0.245 56.011 56.100 -0.556 0.000 1.040 84 R CB 0.674 30.829 30.300 -0.242 0.000 1.114 84 R HN 0.095 nan 8.270 nan 0.000 0.547 85 T N 1.360 115.769 114.554 -0.241 0.000 2.993 85 T HA 0.477 4.827 4.350 0.000 0.000 0.312 85 T C -1.546 173.381 174.700 0.379 0.000 1.115 85 T CA -0.563 61.610 62.100 0.121 0.000 1.027 85 T CB 2.279 71.178 68.868 0.052 0.000 1.116 85 T HN -0.063 nan 8.240 nan 0.000 0.464 86 L N 2.797 124.248 121.223 0.380 0.000 2.441 86 L HA 0.894 5.234 4.340 0.000 0.000 0.270 86 L C -0.669 176.281 176.870 0.133 0.000 0.973 86 L CA -0.350 54.646 54.840 0.260 0.000 0.842 86 L CB 0.937 43.053 42.059 0.096 0.000 1.239 86 L HN 0.924 nan 8.230 nan 0.000 0.406 90 W N 6.278 127.637 121.300 0.098 0.000 2.272 90 W HA 0.513 5.172 4.660 -0.000 0.000 0.318 90 W C -1.437 175.088 176.519 0.011 0.000 1.255 90 W CA -0.336 57.059 57.345 0.084 0.000 1.200 90 W CB 1.266 30.786 29.460 0.101 0.000 1.170 90 W HN 0.295 nan 8.180 nan 0.000 0.549 91 V N 6.517 126.001 119.914 -0.718 0.000 2.417 91 V HA 0.125 4.245 4.120 0.000 0.000 0.291 91 V C -0.149 175.543 176.094 -0.671 0.000 1.024 91 V CA -0.604 61.382 62.300 -0.523 0.000 0.861 91 V CB 1.575 33.128 31.823 -0.450 0.000 0.985 91 V HN 0.367 nan 8.190 nan 0.000 0.436 92 D N 4.192 124.469 120.400 -0.205 0.000 2.359 92 D HA 0.281 4.921 4.640 0.000 0.000 0.230 92 D C 0.180 176.435 176.300 -0.075 0.000 1.118 92 D CA -0.147 53.831 54.000 -0.038 0.000 0.844 92 D CB 1.414 42.306 40.800 0.152 0.000 1.059 92 D HN 0.600 nan 8.370 nan 0.000 0.493 93 E N 1.961 122.097 120.200 -0.107 0.000 2.404 93 E HA 0.216 4.567 4.350 0.000 0.000 0.261 93 E C 0.294 176.885 176.600 -0.014 0.000 1.074 93 E CA -0.189 56.165 56.400 -0.077 0.000 0.917 93 E CB 1.172 30.821 29.700 -0.086 0.000 0.965 93 E HN 0.111 nan 8.360 nan 0.000 0.433 94 R N 1.511 122.022 120.500 0.018 0.000 2.837 94 R HA 0.425 4.765 4.340 0.000 0.000 0.271 94 R C -2.572 173.742 176.300 0.024 0.000 0.993 94 R CA -2.410 53.704 56.100 0.024 0.000 0.931 94 R CB 0.771 31.090 30.300 0.033 0.000 1.206 94 R HN 0.357 nan 8.270 nan 0.000 0.474 95 P HA 0.138 nan 4.420 nan 0.000 0.269 95 P C -2.354 174.847 177.300 -0.164 0.000 1.209 95 P CA -0.957 62.089 63.100 -0.090 0.000 0.776 95 P CB -0.150 31.506 31.700 -0.074 0.000 0.876 96 P HA 0.134 nan 4.420 nan 0.000 0.268 96 P C -0.485 176.622 177.300 -0.321 0.000 1.205 96 P CA 0.167 62.776 63.100 -0.819 0.000 0.771 96 P CB 0.309 31.167 31.700 -1.403 0.000 0.858 97 T N -1.317 113.034 114.554 -0.339 0.000 2.903 97 T HA 0.465 4.815 4.350 0.000 0.000 0.299 97 T C -2.286 171.983 174.700 -0.719 0.000 1.093 97 T CA -2.194 59.675 62.100 -0.385 0.000 1.002 97 T CB 1.857 70.612 68.868 -0.187 0.000 1.127 97 T HN 0.067 nan 8.240 nan 0.000 0.488 98 P HA -0.049 nan 4.420 nan 0.000 0.218 98 P C 0.923 178.046 177.300 -0.296 0.000 1.149 98 P CA 1.128 63.740 63.100 -0.814 0.000 0.817 98 P CB 0.235 31.571 31.700 -0.606 0.000 0.785 99 E N 0.602 120.682 120.200 -0.201 0.000 2.077 99 E HA -0.103 4.247 4.350 0.000 0.000 0.193 99 E C 2.322 178.913 176.600 -0.016 0.000 0.989 99 E CA 1.646 57.995 56.400 -0.085 0.000 0.800 99 E CB -1.252 28.410 29.700 -0.063 0.000 0.746 99 E HN 0.196 nan 8.360 nan 0.000 0.452 100 A N 0.926 123.765 122.820 0.033 0.000 1.930 100 A HA -0.041 4.280 4.320 0.000 0.000 0.217 100 A C 2.342 180.096 177.584 0.283 0.000 1.175 100 A CA 1.706 53.842 52.037 0.166 0.000 0.627 100 A CB -0.772 18.403 19.000 0.291 0.000 0.815 100 A HN 0.277 nan 8.150 nan 0.000 0.443 101 A N 0.085 123.110 122.820 0.343 0.000 1.877 101 A HA -0.183 4.137 4.320 0.000 0.000 0.216 101 A C 1.902 179.597 177.584 0.186 0.000 1.186 101 A CA 1.652 53.949 52.037 0.434 0.000 0.620 101 A CB -0.573 18.650 19.000 0.372 0.000 0.822 101 A HN 0.630 nan 8.150 nan 0.000 0.443 102 E N -0.463 119.757 120.200 0.034 0.000 2.085 102 E HA -0.204 4.146 4.350 0.000 0.000 0.194 102 E C 2.317 178.773 176.600 -0.240 0.000 0.994 102 E CA 1.250 57.580 56.400 -0.116 0.000 0.801 102 E CB -0.197 29.426 29.700 -0.128 0.000 0.743 102 E HN 0.540 nan 8.360 nan 0.000 0.453 103 R N -0.149 120.300 120.500 -0.085 0.000 2.092 103 R HA -0.101 4.239 4.340 0.000 0.000 0.231 103 R C 2.245 178.565 176.300 0.033 0.000 1.119 103 R CA 0.981 57.056 56.100 -0.043 0.000 0.970 103 R CB -0.306 30.012 30.300 0.031 0.000 0.864 103 R HN 0.154 nan 8.270 nan 0.000 0.440 104 F N 1.311 121.198 119.950 -0.106 0.000 2.171 104 F HA -0.010 4.517 4.527 0.000 0.000 0.300 104 F C 2.107 177.852 175.800 -0.090 0.000 1.090 104 F CA 1.290 59.206 58.000 -0.140 0.000 1.293 104 F CB -0.817 38.035 39.000 -0.247 0.000 1.013 104 F HN -0.021 nan 8.300 nan 0.000 0.486 105 G N -0.663 108.030 108.800 -0.179 0.000 2.476 105 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 105 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 105 G C 1.549 176.404 174.900 -0.075 0.000 1.164 105 G CA 1.295 46.295 45.100 -0.167 0.000 0.768 105 G HN 0.564 nan 8.290 nan 0.000 0.560 106 H N -0.108 118.904 119.070 -0.097 0.000 2.353 106 H HA -0.053 4.503 4.556 0.000 0.000 0.300 106 H C 2.949 178.195 175.328 -0.138 0.000 1.090 106 H CA 1.159 57.139 56.048 -0.113 0.000 1.327 106 H CB 0.095 29.831 29.762 -0.044 0.000 1.383 106 H HN 0.395 nan 8.280 nan 0.000 0.508 107 Q N 0.570 120.372 119.800 0.004 0.000 2.061 107 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 107 Q C 2.453 178.348 176.000 -0.174 0.000 0.984 107 Q CA 1.268 57.036 55.803 -0.057 0.000 0.846 107 Q CB -0.053 28.692 28.738 0.011 0.000 0.902 107 Q HN 0.488 nan 8.270 nan 0.000 0.421 108 L N 0.007 121.030 121.223 -0.332 0.000 2.056 108 L HA -0.182 4.158 4.340 0.000 0.000 0.207 108 L C 2.529 179.178 176.870 -0.368 0.000 1.078 108 L CA 0.850 55.428 54.840 -0.436 0.000 0.749 108 L CB -0.612 41.101 42.059 -0.576 0.000 0.901 108 L HN 0.242 nan 8.230 nan 0.000 0.433 109 A N 0.214 122.854 122.820 -0.301 0.000 1.883 109 A HA -0.065 4.255 4.320 0.000 0.000 0.217 109 A C 1.644 179.068 177.584 -0.267 0.000 1.186 109 A CA 1.346 53.076 52.037 -0.511 0.000 0.624 109 A CB -0.710 17.862 19.000 -0.714 0.000 0.822 109 A HN 0.382 nan 8.150 nan 0.000 0.444 113 L N 2.011 123.234 121.223 -0.001 0.000 2.552 113 L HA 0.189 4.529 4.340 0.000 0.000 0.227 113 L C 2.426 179.238 176.870 -0.096 0.000 1.146 113 L CA 1.332 56.130 54.840 -0.070 0.000 0.858 113 L CB -0.480 41.518 42.059 -0.101 0.000 0.969 113 L HN 0.378 nan 8.230 nan 0.000 0.451 114 A N -0.306 122.445 122.820 -0.114 0.000 1.986 114 A HA 0.198 4.518 4.320 0.000 0.000 0.220 114 A C 1.479 178.970 177.584 -0.155 0.000 1.171 114 A CA 1.106 53.054 52.037 -0.148 0.000 0.640 114 A CB -0.979 17.894 19.000 -0.212 0.000 0.811 114 A HN 0.515 nan 8.150 nan 0.000 0.451 115 G N -2.666 106.041 108.800 -0.155 0.000 2.814 115 G HA2 0.419 4.379 3.960 0.000 0.000 0.677 115 G HA3 0.419 4.379 3.960 0.000 0.000 0.677 115 G C -0.280 174.564 174.900 -0.094 0.000 1.429 115 G CA -0.306 44.719 45.100 -0.126 0.000 0.868 115 G HN 1.933 nan 8.290 nan 0.000 0.553 116 A N -0.475 122.314 122.820 -0.052 0.000 2.539 116 A HA 0.843 5.163 4.320 0.000 0.000 0.296 116 A C 0.823 178.384 177.584 -0.039 0.000 1.073 116 A CA 0.525 52.606 52.037 0.075 0.000 0.700 116 A CB 1.208 20.323 19.000 0.191 0.000 1.296 116 A HN 0.807 nan 8.150 nan 0.000 0.405 117 E N 0.356 120.559 120.200 0.004 0.000 2.152 117 E HA -0.020 4.331 4.350 0.000 0.000 0.192 117 E C 0.725 177.251 176.600 -0.125 0.000 0.983 117 E CA 1.567 57.939 56.400 -0.047 0.000 0.818 117 E CB -0.014 29.680 29.700 -0.010 0.000 0.758 117 E HN 0.744 nan 8.360 nan 0.000 0.467 118 S N -0.619 114.975 115.700 -0.178 0.000 2.656 118 S HA 0.449 4.919 4.470 0.000 0.000 0.273 118 S C -0.605 173.750 174.600 -0.408 0.000 1.168 118 S CA -1.010 57.032 58.200 -0.262 0.000 0.817 118 S CB 0.582 63.706 63.200 -0.128 0.000 1.146 118 S HN -0.030 nan 8.310 nan 0.000 0.475 119 F N 1.873 121.669 119.950 -0.258 0.000 2.506 119 F HA 0.590 5.117 4.527 0.000 0.000 0.351 119 F C 1.726 177.191 175.800 -0.558 0.000 1.136 119 F CA 1.722 59.380 58.000 -0.570 0.000 1.298 119 F CB 0.229 38.612 39.000 -1.029 0.000 1.145 119 F HN 1.333 nan 8.300 nan 0.000 0.593 120 G N 0.673 109.295 108.800 -0.296 0.000 2.508 120 G HA2 0.390 4.350 3.960 0.000 0.000 0.220 120 G HA3 0.390 4.350 3.960 0.000 0.000 0.220 120 G C -1.221 173.484 174.900 -0.326 0.000 1.287 120 G CA -0.269 44.752 45.100 -0.131 0.000 0.916 120 G HN 1.555 nan 8.290 nan 0.000 0.574 121 A N -2.730 119.782 122.820 -0.513 0.000 2.586 121 A HA 0.935 5.255 4.320 0.000 0.000 0.290 121 A C 0.831 177.944 177.584 -0.785 0.000 1.086 121 A CA 0.901 52.345 52.037 -0.990 0.000 0.665 121 A CB 0.486 18.379 19.000 -1.845 0.000 1.279 121 A HN 2.453 nan 8.150 nan 0.000 0.423 122 T N -2.624 111.460 114.554 -0.783 0.000 3.113 122 T HA 0.228 4.578 4.350 0.000 0.000 0.256 122 T C 0.331 174.941 174.700 -0.150 0.000 1.131 122 T CA 1.131 63.041 62.100 -0.316 0.000 1.074 122 T CB -0.646 68.153 68.868 -0.116 0.000 0.944 122 T HN 1.168 nan 8.240 nan 0.000 0.516 123 W N 0.926 122.160 121.300 -0.111 0.000 2.647 123 W HA 0.744 5.404 4.660 0.000 0.000 0.353 123 W C -1.242 175.245 176.519 -0.054 0.000 1.080 123 W CA -1.616 55.692 57.345 -0.062 0.000 1.208 123 W CB 0.625 30.047 29.460 -0.062 0.000 1.396 123 W HN -0.298 nan 8.180 nan 0.000 0.573 124 D N 1.232 121.745 120.400 0.188 0.000 2.424 124 D HA 0.340 4.980 4.640 0.000 0.000 0.244 124 D C 0.442 176.830 176.300 0.148 0.000 1.134 124 D CA 0.482 54.522 54.000 0.066 0.000 0.881 124 D CB 1.300 42.133 40.800 0.055 0.000 1.191 124 D HN 0.704 nan 8.370 nan 0.000 0.445 125 G N 0.878 109.656 108.800 -0.038 0.000 2.462 125 G HA2 0.523 4.483 3.960 0.000 0.000 0.319 125 G HA3 0.523 4.483 3.960 0.000 0.000 0.319 125 G C -1.278 173.497 174.900 -0.208 0.000 1.171 125 G CA -0.363 44.757 45.100 0.032 0.000 0.920 125 G HN 0.352 nan 8.290 nan 0.000 0.499 126 Y N -1.013 119.367 120.300 0.133 0.000 2.553 126 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 126 Y C -0.571 175.404 175.900 0.124 0.000 1.019 126 Y CA -0.791 57.376 58.100 0.111 0.000 1.032 126 Y CB 2.780 41.290 38.460 0.082 0.000 1.284 126 Y HN 0.461 nan 8.280 nan 0.000 0.466 127 I N 2.554 123.286 120.570 0.271 0.000 2.476 127 I HA 0.654 4.824 4.170 0.000 0.000 0.281 127 I C 0.377 176.581 176.117 0.146 0.000 1.040 127 I CA 0.385 61.803 61.300 0.196 0.000 1.094 127 I CB 0.422 38.493 38.000 0.119 0.000 1.219 127 I HN 0.804 nan 8.210 nan 0.000 0.450 128 G N 8.550 117.443 108.800 0.154 0.000 2.634 128 G HA2 -0.272 3.688 3.960 0.000 0.000 0.309 128 G HA3 -0.272 3.688 3.960 0.000 0.000 0.309 128 G C -1.720 173.187 174.900 0.013 0.000 1.265 128 G CA 0.361 45.444 45.100 -0.028 0.000 0.998 128 G HN 0.519 nan 8.290 nan 0.000 0.551 129 P HA 0.256 nan 4.420 nan 0.000 0.249 129 P C 0.674 178.116 177.300 0.236 0.000 1.229 129 P CA 0.332 63.469 63.100 0.062 0.000 0.788 129 P CB 0.079 31.756 31.700 -0.038 0.000 1.072 130 L N 1.070 122.419 121.223 0.210 0.000 2.326 130 L HA 0.358 4.698 4.340 0.000 0.000 0.278 130 L C -1.992 175.013 176.870 0.226 0.000 1.092 130 L CA -2.451 52.518 54.840 0.214 0.000 0.810 130 L CB 0.429 42.596 42.059 0.180 0.000 1.153 130 L HN -0.210 nan 8.230 nan 0.000 0.439 134 N N 1.212 119.844 118.700 -0.114 0.000 2.270 134 N HA 0.075 4.815 4.740 0.000 0.000 0.198 134 N C -0.341 175.116 175.510 -0.089 0.000 1.117 134 N CA 0.153 53.130 53.050 -0.122 0.000 0.845 134 N CB 0.488 38.795 38.487 -0.299 0.000 0.980 134 N HN 0.368 nan 8.380 nan 0.000 0.486 135 T N 3.352 117.879 114.554 -0.044 0.000 2.765 135 T HA 0.001 4.351 4.350 0.000 0.000 0.275 135 T C -2.420 172.285 174.700 0.009 0.000 1.007 135 T CA -0.406 61.676 62.100 -0.029 0.000 1.175 135 T CB 0.413 69.272 68.868 -0.015 0.000 0.993 135 T HN 0.092 nan 8.240 nan 0.000 0.510 136 P HA 0.185 nan 4.420 nan 0.000 0.265 136 P C -0.060 177.253 177.300 0.022 0.000 1.193 136 P CA -0.046 63.027 63.100 -0.044 0.000 0.765 136 P CB 0.562 32.217 31.700 -0.075 0.000 0.823 137 R N 1.224 121.757 120.500 0.054 0.000 2.740 137 R HA 0.329 4.669 4.340 0.000 0.000 0.273 137 R C 0.802 177.225 176.300 0.205 0.000 0.998 137 R CA -0.603 55.572 56.100 0.125 0.000 0.900 137 R CB 1.406 31.823 30.300 0.195 0.000 1.223 137 R HN 0.463 nan 8.270 nan 0.000 0.466 138 S N -1.495 114.323 115.700 0.196 0.000 2.503 138 S HA 0.018 4.489 4.470 0.000 0.000 0.215 138 S C 0.719 175.545 174.600 0.376 0.000 1.003 138 S CA 0.211 58.545 58.200 0.224 0.000 0.910 138 S CB 0.108 63.378 63.200 0.118 0.000 0.790 138 S HN 0.703 nan 8.310 nan 0.000 0.514 139 T N -2.612 112.116 114.554 0.289 0.000 2.876 139 T HA 0.482 4.833 4.350 0.000 0.000 0.289 139 T C -0.169 174.462 174.700 -0.116 0.000 1.014 139 T CA -0.888 61.329 62.100 0.196 0.000 0.986 139 T CB 1.419 70.362 68.868 0.126 0.000 1.021 139 T HN 0.311 nan 8.240 nan 0.000 0.458 140 W N 2.901 123.926 121.300 -0.459 0.000 2.407 140 W HA 0.146 4.806 4.660 -0.000 0.000 0.305 140 W C -1.575 174.855 176.519 -0.148 0.000 1.196 140 W CA 1.109 58.052 57.345 -0.671 0.000 1.311 140 W CB -1.136 28.025 29.460 -0.499 0.000 1.135 140 W HN 0.617 nan 8.180 nan 0.000 0.514 141 P HA -0.211 nan 4.420 nan 0.000 0.215 141 P C 1.064 178.190 177.300 -0.291 0.000 1.153 141 P CA 2.423 65.360 63.100 -0.272 0.000 0.853 141 P CB -0.004 31.688 31.700 -0.013 0.000 0.788 142 E N -1.336 118.768 120.200 -0.161 0.000 2.047 142 E HA -0.159 4.191 4.350 0.000 0.000 0.191 142 E C 1.748 178.258 176.600 -0.151 0.000 0.987 142 E CA 0.894 57.220 56.400 -0.124 0.000 0.799 142 E CB -1.275 28.399 29.700 -0.043 0.000 0.752 142 E HN 0.206 nan 8.360 nan 0.000 0.449 143 F N 0.076 119.843 119.950 -0.305 0.000 2.095 143 F HA -0.294 4.233 4.527 0.000 0.000 0.298 143 F C 2.195 177.796 175.800 -0.332 0.000 1.104 143 F CA 1.504 59.332 58.000 -0.288 0.000 1.232 143 F CB -0.513 38.298 39.000 -0.315 0.000 0.987 143 F HN 0.086 nan 8.300 nan 0.000 0.475 144 Y N 0.761 120.534 120.300 -0.877 0.000 2.133 144 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 144 Y C 2.479 178.011 175.900 -0.614 0.000 1.134 144 Y CA 1.505 59.035 58.100 -0.950 0.000 1.133 144 Y CB -1.169 36.448 38.460 -1.405 0.000 0.987 144 Y HN 0.132 nan 8.280 nan 0.000 0.502 145 A N 0.157 122.701 122.820 -0.459 0.000 1.865 145 A HA -0.234 4.087 4.320 0.000 0.000 0.217 145 A C 2.083 179.457 177.584 -0.350 0.000 1.191 145 A CA 2.241 54.059 52.037 -0.366 0.000 0.623 145 A CB -0.742 18.116 19.000 -0.236 0.000 0.826 145 A HN 0.622 nan 8.150 nan 0.000 0.444 146 E N -1.133 118.876 120.200 -0.319 0.000 2.170 146 E HA -0.076 4.274 4.350 0.000 0.000 0.191 146 E C 1.992 178.405 176.600 -0.312 0.000 0.981 146 E CA 1.012 57.255 56.400 -0.261 0.000 0.830 146 E CB -0.005 29.583 29.700 -0.186 0.000 0.775 146 E HN 0.736 nan 8.360 nan 0.000 0.470 147 Q N -0.773 118.769 119.800 -0.431 0.000 2.316 147 Q HA 0.192 4.532 4.340 0.000 0.000 0.235 147 Q C 1.589 177.298 176.000 -0.486 0.000 0.863 147 Q CA -0.035 55.490 55.803 -0.463 0.000 0.939 147 Q CB 0.878 29.317 28.738 -0.498 0.000 1.108 147 Q HN -0.051 nan 8.270 nan 0.000 0.522 148 R N -0.522 119.632 120.500 -0.577 0.000 2.369 148 R HA 0.235 4.575 4.340 0.000 0.000 0.210 148 R C 1.333 177.534 176.300 -0.164 0.000 0.881 148 R CA 0.371 56.200 56.100 -0.451 0.000 1.031 148 R CB 0.881 30.717 30.300 -0.773 0.000 1.184 148 R HN 0.157 nan 8.270 nan 0.000 0.581 149 I N 0.027 120.378 120.570 -0.365 0.000 3.393 149 I HA 0.042 4.212 4.170 0.000 0.000 0.250 149 I C 2.253 178.276 176.117 -0.156 0.000 1.122 149 I CA 0.447 61.596 61.300 -0.251 0.000 1.484 149 I CB -1.017 36.737 38.000 -0.408 0.000 1.468 149 I HN -0.056 nan 8.210 nan 0.000 0.461 150 L N 1.408 122.493 121.223 -0.229 0.000 2.012 150 L HA -0.150 4.190 4.340 0.000 0.000 0.210 150 L C -0.367 176.362 176.870 -0.235 0.000 1.073 150 L CA 1.931 56.652 54.840 -0.198 0.000 0.748 150 L CB -1.889 40.055 42.059 -0.192 0.000 0.891 150 L HN 0.157 nan 8.230 nan 0.000 0.431 151 P HA -0.191 nan 4.420 nan 0.000 0.215 151 P C 1.030 178.017 177.300 -0.522 0.000 1.153 151 P CA 1.606 64.404 63.100 -0.503 0.000 0.853 151 P CB -0.061 31.210 31.700 -0.715 0.000 0.788 152 Y N -1.517 118.718 120.300 -0.109 0.000 2.365 152 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 152 Y C 2.260 178.106 175.900 -0.091 0.000 1.119 152 Y CA 0.194 58.235 58.100 -0.099 0.000 1.203 152 Y CB -1.411 36.981 38.460 -0.115 0.000 1.026 152 Y HN -0.155 nan 8.280 nan 0.000 0.549 153 L N 0.702 121.930 121.223 0.009 0.000 2.012 153 L HA -0.203 4.137 4.340 0.000 0.000 0.210 153 L C 2.263 179.110 176.870 -0.039 0.000 1.073 153 L CA 1.810 56.638 54.840 -0.020 0.000 0.748 153 L CB -0.454 41.576 42.059 -0.048 0.000 0.891 153 L HN 0.026 nan 8.230 nan 0.000 0.431 154 R N -1.110 119.345 120.500 -0.075 0.000 2.096 154 R HA -0.137 4.203 4.340 0.000 0.000 0.235 154 R C 2.480 178.745 176.300 -0.057 0.000 1.127 154 R CA 1.506 57.562 56.100 -0.072 0.000 0.968 154 R CB -0.384 29.857 30.300 -0.097 0.000 0.861 154 R HN 0.356 nan 8.270 nan 0.000 0.440 155 R N 0.500 120.962 120.500 -0.063 0.000 2.066 155 R HA -0.095 4.245 4.340 0.000 0.000 0.232 155 R C 2.123 178.417 176.300 -0.011 0.000 1.131 155 R CA 1.564 57.642 56.100 -0.038 0.000 0.955 155 R CB -0.223 30.059 30.300 -0.030 0.000 0.851 155 R HN 0.234 nan 8.270 nan 0.000 0.432 156 A N 0.652 123.474 122.820 0.004 0.000 1.933 156 A HA -0.076 4.244 4.320 0.000 0.000 0.218 156 A C 2.323 179.911 177.584 0.006 0.000 1.175 156 A CA 1.598 53.643 52.037 0.013 0.000 0.628 156 A CB -0.681 18.334 19.000 0.025 0.000 0.814 156 A HN 0.541 nan 8.150 nan 0.000 0.444 157 A N -0.006 122.811 122.820 -0.004 0.000 1.902 157 A HA -0.197 4.123 4.320 0.000 0.000 0.217 157 A C 1.839 179.418 177.584 -0.008 0.000 1.181 157 A CA 2.139 54.172 52.037 -0.007 0.000 0.623 157 A CB -0.746 18.245 19.000 -0.016 0.000 0.818 157 A HN 0.535 nan 8.150 nan 0.000 0.443 158 D N -0.667 119.724 120.400 -0.014 0.000 2.149 158 D HA -0.144 4.496 4.640 0.000 0.000 0.198 158 D C 1.998 178.294 176.300 -0.006 0.000 0.990 158 D CA 1.277 55.268 54.000 -0.014 0.000 0.839 158 D CB -0.094 40.694 40.800 -0.021 0.000 0.948 158 D HN 0.438 nan 8.370 nan 0.000 0.460 159 R N -1.204 119.295 120.500 -0.002 0.000 2.299 159 R HA 0.243 4.583 4.340 0.000 0.000 0.197 159 R C 1.476 177.781 176.300 0.008 0.000 0.971 159 R CA 0.607 56.709 56.100 0.004 0.000 1.030 159 R CB 0.278 30.582 30.300 0.006 0.000 0.932 159 R HN 0.228 nan 8.270 nan 0.000 0.477 160 G N 0.118 108.922 108.800 0.007 0.000 2.143 160 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 160 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 160 G C 0.786 175.696 174.900 0.017 0.000 0.991 160 G CA 0.272 45.378 45.100 0.010 0.000 0.689 160 G HN 0.447 nan 8.290 nan 0.000 0.522 161 A N -1.012 121.821 122.820 0.023 0.000 2.072 161 A HA 0.643 4.963 4.320 0.000 0.000 0.216 161 A C 1.104 178.709 177.584 0.034 0.000 1.156 161 A CA 1.077 53.136 52.037 0.036 0.000 0.701 161 A CB 0.160 19.189 19.000 0.048 0.000 0.816 161 A HN 0.748 nan 8.150 nan 0.000 0.458 162 L N 0.285 121.522 121.223 0.024 0.000 2.381 162 L HA 0.394 4.734 4.340 0.000 0.000 0.268 162 L C 0.285 177.162 176.870 0.011 0.000 0.997 162 L CA -0.829 54.023 54.840 0.020 0.000 0.818 162 L CB 2.287 44.357 42.059 0.017 0.000 1.310 162 L HN 0.253 nan 8.230 nan 0.000 0.416 163 T N -1.899 112.661 114.554 0.010 0.000 2.874 163 T HA 0.318 4.668 4.350 0.000 0.000 0.281 163 T C -2.028 172.673 174.700 0.001 0.000 0.994 163 T CA -1.731 60.372 62.100 0.005 0.000 1.015 163 T CB 1.378 70.250 68.868 0.006 0.000 1.028 163 T HN 0.316 nan 8.240 nan 0.000 0.523 164 P HA 0.016 nan 4.420 nan 0.000 0.218 164 P C 1.755 179.052 177.300 -0.005 0.000 1.148 164 P CA 1.186 64.283 63.100 -0.005 0.000 0.822 164 P CB -0.401 31.296 31.700 -0.006 0.000 0.784 165 G N -0.169 108.630 108.800 -0.002 0.000 2.402 165 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 165 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 165 G C 1.204 176.104 174.900 0.001 0.000 1.162 165 G CA 0.736 45.836 45.100 -0.000 0.000 0.777 165 G HN 0.164 nan 8.290 nan 0.000 0.539 166 D N 0.444 120.846 120.400 0.003 0.000 2.104 166 D HA -0.111 4.529 4.640 0.000 0.000 0.194 166 D C 2.776 179.076 176.300 -0.001 0.000 0.994 166 D CA 0.896 54.899 54.000 0.005 0.000 0.830 166 D CB -0.598 40.208 40.800 0.010 0.000 0.959 166 D HN 0.192 nan 8.370 nan 0.000 0.452 167 V N 1.027 120.938 119.914 -0.005 0.000 2.295 167 V HA -0.236 3.884 4.120 0.000 0.000 0.246 167 V C 2.532 178.617 176.094 -0.016 0.000 1.049 167 V CA 1.590 63.882 62.300 -0.014 0.000 1.024 167 V CB -0.380 31.433 31.823 -0.017 0.000 0.648 167 V HN 0.142 nan 8.190 nan 0.000 0.447 168 R N -0.660 119.833 120.500 -0.012 0.000 2.105 168 R HA -0.175 4.165 4.340 0.000 0.000 0.239 168 R C 2.254 178.548 176.300 -0.009 0.000 1.135 168 R CA 1.643 57.736 56.100 -0.011 0.000 0.967 168 R CB -0.567 29.728 30.300 -0.008 0.000 0.861 168 R HN 0.423 nan 8.270 nan 0.000 0.442 169 L N 0.688 121.908 121.223 -0.005 0.000 2.017 169 L HA -0.145 4.195 4.340 0.000 0.000 0.208 169 L C 2.005 178.871 176.870 -0.005 0.000 1.073 169 L CA 1.682 56.521 54.840 -0.002 0.000 0.745 169 L CB -0.431 41.630 42.059 0.003 0.000 0.894 169 L HN -0.107 nan 8.230 nan 0.000 0.432 170 V N -0.192 119.716 119.914 -0.010 0.000 2.427 170 V HA -0.235 3.885 4.120 0.000 0.000 0.248 170 V C 2.507 178.584 176.094 -0.029 0.000 1.051 170 V CA 1.854 64.143 62.300 -0.017 0.000 1.048 170 V CB -0.709 31.101 31.823 -0.023 0.000 0.666 170 V HN 0.509 nan 8.190 nan 0.000 0.456 171 E N -0.073 120.109 120.200 -0.030 0.000 2.150 171 E HA -0.211 4.139 4.350 0.000 0.000 0.193 171 E C 2.263 178.846 176.600 -0.028 0.000 0.985 171 E CA 0.909 57.288 56.400 -0.036 0.000 0.814 171 E CB -0.112 29.569 29.700 -0.033 0.000 0.752 171 E HN 0.570 nan 8.360 nan 0.000 0.466 172 K N 0.382 120.771 120.400 -0.017 0.000 2.063 172 K HA -0.142 4.178 4.320 0.000 0.000 0.208 172 K C 2.151 178.739 176.600 -0.019 0.000 1.048 172 K CA 1.201 57.482 56.287 -0.010 0.000 0.928 172 K CB -0.068 32.433 32.500 0.001 0.000 0.713 172 K HN -0.004 nan 8.250 nan 0.000 0.442 173 V N 1.928 121.829 119.914 -0.022 0.000 2.295 173 V HA -0.246 3.874 4.120 0.000 0.000 0.246 173 V C 2.242 178.307 176.094 -0.049 0.000 1.049 173 V CA 1.608 63.890 62.300 -0.030 0.000 1.024 173 V CB -0.456 31.362 31.823 -0.008 0.000 0.648 173 V HN 0.285 nan 8.190 nan 0.000 0.447 174 L N -0.117 121.076 121.223 -0.049 0.000 2.042 174 L HA -0.201 4.139 4.340 0.000 0.000 0.210 174 L C 2.313 179.146 176.870 -0.061 0.000 1.076 174 L CA 1.577 56.378 54.840 -0.064 0.000 0.749 174 L CB -0.779 41.231 42.059 -0.081 0.000 0.893 174 L HN 0.343 nan 8.230 nan 0.000 0.432 175 D N 0.144 120.516 120.400 -0.046 0.000 2.264 175 D HA -0.097 4.543 4.640 0.000 0.000 0.208 175 D C 1.855 178.135 176.300 -0.034 0.000 0.966 175 D CA 1.278 55.261 54.000 -0.029 0.000 0.864 175 D CB 0.131 40.925 40.800 -0.010 0.000 0.933 175 D HN 0.315 nan 8.370 nan 0.000 0.499 176 A N -0.080 122.686 122.820 -0.089 0.000 2.308 176 A HA 0.126 4.446 4.320 0.000 0.000 0.217 176 A C 1.746 179.094 177.584 -0.393 0.000 1.216 176 A CA -0.204 51.679 52.037 -0.257 0.000 0.864 176 A CB -0.087 18.754 19.000 -0.266 0.000 0.902 176 A HN 0.122 nan 8.150 nan 0.000 0.499 177 L N 1.072 122.194 121.223 -0.169 0.000 2.131 177 L HA -0.161 4.179 4.340 0.000 0.000 0.210 177 L C 2.182 179.022 176.870 -0.050 0.000 1.092 177 L CA 2.556 57.337 54.840 -0.098 0.000 0.759 177 L CB -0.516 41.512 42.059 -0.052 0.000 0.903 177 L HN 0.633 nan 8.230 nan 0.000 0.435 178 D N -0.923 119.459 120.400 -0.030 0.000 2.116 178 D HA -0.323 4.317 4.640 0.000 0.000 0.193 178 D C 1.896 178.247 176.300 0.085 0.000 0.998 178 D CA 2.323 56.353 54.000 0.049 0.000 0.836 178 D CB -0.937 39.906 40.800 0.070 0.000 0.951 178 D HN 0.727 nan 8.370 nan 0.000 0.449 179 H N -0.140 118.963 119.070 0.056 0.000 2.563 179 H HA 0.205 4.761 4.556 0.000 0.000 0.264 179 H C 2.087 177.445 175.328 0.051 0.000 0.957 179 H CA -0.077 56.001 56.048 0.050 0.000 1.173 179 H CB -0.099 29.684 29.762 0.035 0.000 1.420 179 H HN 0.182 nan 8.280 nan 0.000 0.551 180 L N 0.604 121.729 121.223 -0.163 0.000 2.307 180 L HA 0.165 4.505 4.340 0.000 0.000 0.211 180 L C 2.931 179.815 176.870 0.023 0.000 1.099 180 L CA 0.607 55.412 54.840 -0.060 0.000 0.816 180 L CB -0.242 41.745 42.059 -0.122 0.000 0.952 180 L HN 0.278 nan 8.230 nan 0.000 0.455 181 A N 0.344 123.213 122.820 0.081 0.000 2.024 181 A HA 0.155 4.475 4.320 0.000 0.000 0.220 181 A C 1.518 179.144 177.584 0.070 0.000 1.164 181 A CA 1.212 53.342 52.037 0.154 0.000 0.643 181 A CB -0.761 18.428 19.000 0.316 0.000 0.806 181 A HN 0.507 nan 8.150 nan 0.000 0.451 182 G N -0.966 107.885 108.800 0.085 0.000 2.593 182 G HA2 -0.132 3.828 3.960 0.000 0.000 0.237 182 G HA3 -0.132 3.828 3.960 0.000 0.000 0.237 182 G C -0.975 173.990 174.900 0.108 0.000 1.312 182 G CA -0.026 45.126 45.100 0.087 0.000 0.896 182 G HN 0.401 nan 8.290 nan 0.000 0.574 183 D N 1.727 122.190 120.400 0.105 0.000 2.175 183 D HA 0.565 5.205 4.640 0.000 0.000 0.248 183 D C -1.909 174.458 176.300 0.112 0.000 1.047 183 D CA -0.749 53.312 54.000 0.101 0.000 0.883 183 D CB 0.837 41.685 40.800 0.080 0.000 1.180 183 D HN 0.306 nan 8.370 nan 0.000 0.438 184 P HA 0.054 nan 4.420 nan 0.000 0.262 184 P C -0.332 177.013 177.300 0.075 0.000 1.182 184 P CA 0.266 63.443 63.100 0.128 0.000 0.761 184 P CB 0.408 32.184 31.700 0.128 0.000 0.795 185 E N 2.611 122.838 120.200 0.044 0.000 2.429 185 E HA 0.637 4.987 4.350 0.000 0.000 0.276 185 E C -2.881 173.689 176.600 -0.050 0.000 0.953 185 E CA -2.490 53.892 56.400 -0.032 0.000 0.787 185 E CB 0.468 30.107 29.700 -0.100 0.000 1.307 185 E HN 0.095 nan 8.360 nan 0.000 0.458 186 P HA 0.181 nan 4.420 nan 0.000 0.269 186 P C -2.444 174.698 177.300 -0.263 0.000 1.209 186 P CA -0.898 62.108 63.100 -0.155 0.000 0.776 186 P CB -0.340 31.279 31.700 -0.134 0.000 0.876 187 P HA 0.136 nan 4.420 nan 0.000 0.268 187 P C -0.791 176.335 177.300 -0.290 0.000 1.205 187 P CA 0.115 62.852 63.100 -0.604 0.000 0.771 187 P CB 0.407 31.466 31.700 -1.068 0.000 0.858 188 A N 4.036 126.735 122.820 -0.201 0.000 2.294 188 A HA 0.462 4.782 4.320 0.000 0.000 0.330 188 A C 0.213 177.760 177.584 -0.063 0.000 1.133 188 A CA -0.869 51.079 52.037 -0.148 0.000 0.836 188 A CB 0.695 19.552 19.000 -0.238 0.000 1.190 188 A HN 0.427 nan 8.150 nan 0.000 0.492 189 R N 1.315 121.764 120.500 -0.084 0.000 2.325 189 R HA 0.260 4.600 4.340 0.000 0.000 0.323 189 R C -0.351 175.999 176.300 0.083 0.000 1.177 189 R CA 0.134 56.152 56.100 -0.136 0.000 1.018 189 R CB -0.387 29.564 30.300 -0.582 0.000 1.070 189 R HN 0.695 nan 8.270 nan 0.000 0.495 190 I N -1.600 119.049 120.570 0.131 0.000 2.577 190 I HA 0.187 4.357 4.170 0.000 0.000 0.305 190 I C 1.480 177.735 176.117 0.231 0.000 0.986 190 I CA -0.771 60.622 61.300 0.156 0.000 1.189 190 I CB 1.608 39.596 38.000 -0.019 0.000 1.355 190 I HN 0.501 nan 8.210 nan 0.000 0.476 191 H N 4.543 123.735 119.070 0.202 0.000 2.321 191 H HA -0.060 4.496 4.556 0.000 0.000 0.300 191 H C 1.548 177.026 175.328 0.251 0.000 1.087 191 H CA 2.478 58.653 56.048 0.211 0.000 1.319 191 H CB 0.208 30.079 29.762 0.183 0.000 1.379 191 H HN 1.059 nan 8.280 nan 0.000 0.501 192 G N 0.353 109.391 108.800 0.396 0.000 2.217 192 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 192 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 192 G C 0.247 175.457 174.900 0.517 0.000 0.990 192 G CA 0.645 46.007 45.100 0.437 0.000 0.627 192 G HN 0.586 nan 8.290 nan 0.000 0.522 193 D N -0.606 120.191 120.400 0.663 0.000 3.100 193 D HA 0.321 4.961 4.640 0.000 0.000 0.350 193 D C -0.049 176.633 176.300 0.637 0.000 1.310 193 D CA -0.495 53.886 54.000 0.636 0.000 0.741 193 D CB -0.106 41.024 40.800 0.550 0.000 1.248 193 D HN 0.191 nan 8.370 nan 0.000 0.527 194 L N 3.310 124.795 121.223 0.437 0.000 2.466 194 L HA 0.355 4.695 4.340 0.000 0.000 0.248 194 L C -0.284 176.724 176.870 0.229 0.000 1.240 194 L CA -0.470 54.407 54.840 0.062 0.000 1.180 194 L CB -0.539 41.504 42.059 -0.026 0.000 1.413 194 L HN 0.152 nan 8.230 nan 0.000 0.406 195 W N 1.756 123.125 121.300 0.114 0.000 2.481 195 W HA 0.323 4.983 4.660 -0.000 0.000 0.369 195 W C 0.890 177.449 176.519 0.067 0.000 1.235 195 W CA -0.478 56.956 57.345 0.148 0.000 1.344 195 W CB 0.051 29.603 29.460 0.154 0.000 1.360 195 W HN 0.528 nan 8.180 nan 0.000 0.658 196 N N 0.209 118.950 118.700 0.068 0.000 2.205 196 N HA -0.121 4.619 4.740 0.000 0.000 0.186 196 N C 1.752 176.926 175.510 -0.560 0.000 1.015 196 N CA 2.039 55.014 53.050 -0.125 0.000 0.862 196 N CB -0.927 37.640 38.487 0.133 0.000 0.986 196 N HN 0.651 nan 8.380 nan 0.000 0.429 197 G N -0.652 107.280 108.800 -1.445 0.000 2.598 197 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 197 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 197 G C 1.049 175.348 174.900 -1.003 0.000 1.131 197 G CA 0.168 44.424 45.100 -1.408 0.000 0.785 197 G HN 0.289 nan 8.290 nan 0.000 0.539 198 N N -0.054 118.026 118.700 -1.034 0.000 2.235 198 N HA 0.135 4.875 4.740 0.000 0.000 0.209 198 N C -0.466 174.768 175.510 -0.459 0.000 1.122 198 N CA 0.057 52.777 53.050 -0.551 0.000 0.845 198 N CB 1.373 39.638 38.487 -0.370 0.000 1.004 198 N HN 0.035 nan 8.380 nan 0.000 0.499 199 V N 2.122 121.734 119.914 -0.503 0.000 2.334 199 V HA 0.373 4.493 4.120 0.000 0.000 0.281 199 V C -0.069 175.692 176.094 -0.556 0.000 1.016 199 V CA -0.631 61.316 62.300 -0.590 0.000 0.832 199 V CB 1.849 33.283 31.823 -0.647 0.000 0.999 199 V HN 0.005 nan 8.190 nan 0.000 0.439 200 L N 4.526 125.418 121.223 -0.551 0.000 2.276 200 L HA 0.448 4.788 4.340 0.000 0.000 0.286 200 L C -0.530 176.089 176.870 -0.419 0.000 1.024 200 L CA -0.311 54.295 54.840 -0.390 0.000 0.826 200 L CB 0.951 42.795 42.059 -0.357 0.000 1.211 200 L HN 0.595 nan 8.230 nan 0.000 0.422 201 W N 3.198 124.330 121.300 -0.281 0.000 2.190 201 W HA 0.258 4.918 4.660 0.000 0.000 0.330 201 W C 0.532 176.938 176.519 -0.189 0.000 1.299 201 W CA 0.042 57.241 57.345 -0.245 0.000 1.215 201 W CB 0.516 29.873 29.460 -0.172 0.000 1.147 201 W HN 0.414 nan 8.180 nan 0.000 0.563 202 Q N 1.116 120.948 119.800 0.054 0.000 2.552 202 Q HA 0.143 4.483 4.340 0.000 0.000 0.289 202 Q C 0.539 176.575 176.000 0.060 0.000 1.097 202 Q CA -0.670 55.141 55.803 0.012 0.000 0.812 202 Q CB 1.308 30.011 28.738 -0.060 0.000 1.460 202 Q HN 0.422 nan 8.270 nan 0.000 0.452 203 D N 0.765 121.181 120.400 0.027 0.000 2.219 203 D HA -0.125 4.515 4.640 0.000 0.000 0.205 203 D C 0.515 176.831 176.300 0.026 0.000 0.970 203 D CA 1.339 55.355 54.000 0.025 0.000 0.851 203 D CB 0.250 41.056 40.800 0.010 0.000 0.943 203 D HN 0.517 nan 8.370 nan 0.000 0.488 204 D N -1.083 119.326 120.400 0.015 0.000 2.538 204 D HA 0.328 4.968 4.640 0.000 0.000 0.231 204 D C 0.984 177.291 176.300 0.012 0.000 1.229 204 D CA -0.364 53.642 54.000 0.010 0.000 0.828 204 D CB 0.619 41.416 40.800 -0.005 0.000 1.035 204 D HN 0.173 nan 8.370 nan 0.000 0.495 205 G N -0.580 108.231 108.800 0.019 0.000 2.288 205 G HA2 0.500 4.460 3.960 0.000 0.000 0.227 205 G HA3 0.500 4.460 3.960 0.000 0.000 0.227 205 G C -1.687 173.093 174.900 -0.199 0.000 1.339 205 G CA -0.142 44.951 45.100 -0.012 0.000 1.057 205 G HN 0.740 nan 8.290 nan 0.000 0.470 206 A N -1.673 120.903 122.820 -0.406 0.000 2.594 206 A HA 0.876 5.196 4.320 0.000 0.000 0.291 206 A C -1.169 176.099 177.584 -0.527 0.000 1.105 206 A CA -0.149 51.421 52.037 -0.778 0.000 0.694 206 A CB 1.776 19.665 19.000 -1.851 0.000 1.291 206 A HN 1.793 nan 8.150 nan 0.000 0.410 207 V N 1.053 120.674 119.914 -0.489 0.000 2.513 207 V HA 0.605 4.726 4.120 0.000 0.000 0.299 207 V C -0.051 175.845 176.094 -0.330 0.000 1.035 207 V CA -0.473 61.643 62.300 -0.307 0.000 0.889 207 V CB 1.552 33.229 31.823 -0.243 0.000 0.988 207 V HN 1.196 nan 8.190 nan 0.000 0.440 208 V N 4.646 124.459 119.914 -0.168 0.000 2.435 208 V HA 0.807 4.928 4.120 0.000 0.000 0.290 208 V C -0.359 175.739 176.094 0.007 0.000 1.030 208 V CA -0.446 61.785 62.300 -0.115 0.000 0.881 208 V CB 1.160 32.977 31.823 -0.009 0.000 0.983 208 V HN 0.828 nan 8.190 nan 0.000 0.445 209 I N 0.061 120.647 120.570 0.025 0.000 3.108 209 I HA 0.736 4.906 4.170 0.000 0.000 0.312 209 I C -0.429 175.822 176.117 0.223 0.000 1.095 209 I CA -0.768 60.570 61.300 0.065 0.000 1.000 209 I CB 2.146 40.091 38.000 -0.092 0.000 1.229 209 I HN 0.621 nan 8.210 nan 0.000 0.454 210 D N 0.713 121.200 120.400 0.145 0.000 2.705 210 D HA -0.105 4.535 4.640 0.000 0.000 0.240 210 D C -2.279 174.070 176.300 0.082 0.000 1.137 210 D CA 0.464 54.556 54.000 0.153 0.000 0.677 210 D CB -1.327 39.609 40.800 0.226 0.000 1.049 210 D HN 0.569 nan 8.370 nan 0.000 0.427 211 P HA 0.329 nan 4.420 nan 0.000 0.274 211 P C -0.508 176.726 177.300 -0.111 0.000 1.231 211 P CA -0.346 62.452 63.100 -0.504 0.000 0.790 211 P CB 1.184 32.670 31.700 -0.357 0.000 0.951 212 A N 1.557 124.373 122.820 -0.007 0.000 3.218 212 A HA 0.574 4.894 4.320 0.000 0.000 0.321 212 A C 0.478 178.300 177.584 0.397 0.000 1.012 212 A CA -0.656 51.520 52.037 0.231 0.000 0.948 212 A CB -0.582 18.596 19.000 0.297 0.000 1.050 212 A HN 0.601 nan 8.150 nan 0.000 0.492 213 A N 2.483 125.524 122.820 0.368 0.000 2.440 213 A HA 0.670 4.990 4.320 0.000 0.000 0.251 213 A C 0.298 178.247 177.584 0.609 0.000 1.089 213 A CA 0.128 52.449 52.037 0.472 0.000 0.779 213 A CB 0.076 19.385 19.000 0.515 0.000 1.022 213 A HN 1.176 nan 8.150 nan 0.000 0.492 214 H N -0.448 118.867 119.070 0.408 0.000 2.917 214 H HA 0.472 5.028 4.556 0.000 0.000 0.299 214 H C -0.096 175.439 175.328 0.344 0.000 1.418 214 H CA -0.423 55.705 56.048 0.134 0.000 1.138 214 H CB 0.703 30.504 29.762 0.066 0.000 1.830 214 H HN 0.888 nan 8.280 nan 0.000 0.514 215 G N -0.325 108.612 108.800 0.229 0.000 2.356 215 G HA2 0.475 4.435 3.960 0.000 0.000 0.273 215 G HA3 0.475 4.435 3.960 0.000 0.000 0.273 215 G C 0.075 175.094 174.900 0.198 0.000 1.213 215 G CA 0.441 45.636 45.100 0.159 0.000 0.955 215 G HN 0.841 nan 8.290 nan 0.000 0.454 216 G N 0.820 109.737 108.800 0.196 0.000 2.687 216 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 216 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 216 G C -1.353 173.769 174.900 0.369 0.000 1.420 216 G CA -0.810 44.571 45.100 0.469 0.000 0.796 216 G HN 0.608 nan 8.290 nan 0.000 0.485 217 H N 0.958 120.201 119.070 0.289 0.000 2.767 217 H HA 0.138 4.694 4.556 0.000 0.000 0.316 217 H C 1.952 177.130 175.328 -0.250 0.000 1.059 217 H CA -0.102 55.882 56.048 -0.107 0.000 1.461 217 H CB 1.254 30.678 29.762 -0.563 0.000 1.475 217 H HN 0.667 nan 8.280 nan 0.000 0.531 218 R N 3.278 123.668 120.500 -0.183 0.000 2.159 218 R HA -0.128 4.212 4.340 0.000 0.000 0.237 218 R C 1.022 177.147 176.300 -0.292 0.000 1.131 218 R CA 1.493 57.325 56.100 -0.447 0.000 0.982 218 R CB -0.195 29.837 30.300 -0.447 0.000 0.868 218 R HN 0.596 nan 8.270 nan 0.000 0.453 219 E N 1.165 121.257 120.200 -0.179 0.000 2.209 219 E HA -0.168 4.182 4.350 0.000 0.000 0.196 219 E C 2.119 178.422 176.600 -0.495 0.000 0.993 219 E CA 1.141 57.244 56.400 -0.495 0.000 0.819 219 E CB -0.115 29.046 29.700 -0.897 0.000 0.745 219 E HN 0.558 nan 8.360 nan 0.000 0.477 220 A N 1.801 124.397 122.820 -0.373 0.000 1.865 220 A HA -0.265 4.055 4.320 0.000 0.000 0.217 220 A C 1.773 179.404 177.584 0.078 0.000 1.191 220 A CA 1.973 54.004 52.037 -0.009 0.000 0.623 220 A CB -0.420 18.711 19.000 0.218 0.000 0.826 220 A HN 0.102 nan 8.150 nan 0.000 0.444 221 D N -0.292 120.138 120.400 0.050 0.000 2.117 221 D HA -0.095 4.545 4.640 0.000 0.000 0.198 221 D C 1.896 178.234 176.300 0.063 0.000 0.982 221 D CA 0.753 54.833 54.000 0.133 0.000 0.828 221 D CB -0.208 40.737 40.800 0.243 0.000 0.967 221 D HN 0.226 nan 8.370 nan 0.000 0.464 222 L N 0.699 121.890 121.223 -0.054 0.000 2.093 222 L HA 0.038 4.379 4.340 0.000 0.000 0.208 222 L C 1.449 178.324 176.870 0.008 0.000 1.085 222 L CA 0.544 55.315 54.840 -0.115 0.000 0.755 222 L CB -1.547 40.324 42.059 -0.313 0.000 0.904 222 L HN -0.108 nan 8.230 nan 0.000 0.435 226 A N 0.355 123.267 122.820 0.154 0.000 1.929 226 A HA -0.116 4.204 4.320 0.000 0.000 0.216 226 A C 1.934 179.562 177.584 0.074 0.000 1.176 226 A CA 1.764 53.873 52.037 0.119 0.000 0.628 226 A CB -0.333 18.735 19.000 0.114 0.000 0.816 226 A HN 0.283 nan 8.150 nan 0.000 0.444 227 L N -1.340 119.909 121.223 0.045 0.000 1.989 227 L HA -0.082 4.258 4.340 0.000 0.000 0.211 227 L C 1.599 178.230 176.870 -0.399 0.000 1.071 227 L CA 2.099 56.823 54.840 -0.193 0.000 0.749 227 L CB -0.632 41.282 42.059 -0.242 0.000 0.890 227 L HN 0.365 nan 8.230 nan 0.000 0.431 228 F N -0.139 119.914 119.950 0.172 0.000 2.653 228 F HA 0.531 5.058 4.527 -0.000 0.000 0.304 228 F C 1.302 177.203 175.800 0.169 0.000 1.092 228 F CA 0.185 58.283 58.000 0.164 0.000 1.279 228 F CB -0.446 38.674 39.000 0.200 0.000 1.044 228 F HN 0.215 nan 8.300 nan 0.000 0.564 229 G N 1.256 110.206 108.800 0.250 0.000 2.781 229 G HA2 -0.006 3.954 3.960 0.000 0.000 0.683 229 G HA3 -0.006 3.954 3.960 0.000 0.000 0.683 229 G C -1.681 173.352 174.900 0.220 0.000 1.390 229 G CA -0.659 44.553 45.100 0.187 0.000 0.850 229 G HN 0.270 nan 8.290 nan 0.000 0.557 230 L N 0.970 122.298 121.223 0.176 0.000 2.545 230 L HA 0.722 5.062 4.340 0.000 0.000 0.258 230 L C -2.411 174.547 176.870 0.148 0.000 0.942 230 L CA -1.438 53.533 54.840 0.217 0.000 0.855 230 L CB 2.223 44.450 42.059 0.279 0.000 1.374 230 L HN 0.530 nan 8.230 nan 0.000 0.411 231 P HA 0.209 nan 4.420 nan 0.000 0.265 231 P C -1.115 176.181 177.300 -0.007 0.000 1.193 231 P CA 0.580 63.567 63.100 -0.187 0.000 0.765 231 P CB -0.026 31.419 31.700 -0.426 0.000 0.823 232 Y N -0.535 119.775 120.300 0.016 0.000 3.825 232 Y HA -0.206 4.344 4.550 0.000 0.000 0.221 232 Y C 1.431 177.424 175.900 0.155 0.000 1.195 232 Y CA 0.019 58.159 58.100 0.066 0.000 1.699 232 Y CB -2.498 35.983 38.460 0.034 0.000 1.531 232 Y HN 0.244 nan 8.280 nan 0.000 0.640 233 L N 0.854 122.207 121.223 0.216 0.000 2.021 233 L HA -0.241 4.099 4.340 0.000 0.000 0.215 233 L C 1.942 178.918 176.870 0.177 0.000 1.074 233 L CA 2.617 57.579 54.840 0.202 0.000 0.760 233 L CB -0.431 41.718 42.059 0.151 0.000 0.889 233 L HN 0.291 nan 8.230 nan 0.000 0.433 234 D N -0.837 119.660 120.400 0.161 0.000 2.144 234 D HA -0.154 4.486 4.640 0.000 0.000 0.199 234 D C 2.343 178.729 176.300 0.144 0.000 0.984 234 D CA 1.054 55.144 54.000 0.150 0.000 0.834 234 D CB -0.105 40.775 40.800 0.132 0.000 0.955 234 D HN 0.406 nan 8.370 nan 0.000 0.465 235 R N 0.316 120.917 120.500 0.169 0.000 2.096 235 R HA -0.062 4.278 4.340 0.000 0.000 0.235 235 R C 2.376 178.744 176.300 0.113 0.000 1.127 235 R CA 0.578 56.758 56.100 0.134 0.000 0.968 235 R CB -0.254 30.128 30.300 0.137 0.000 0.861 235 R HN 0.090 nan 8.270 nan 0.000 0.440 236 V N 0.924 120.935 119.914 0.162 0.000 2.261 236 V HA -0.253 3.867 4.120 0.000 0.000 0.246 236 V C 2.334 178.451 176.094 0.038 0.000 1.047 236 V CA 1.745 64.110 62.300 0.108 0.000 1.015 236 V CB -0.476 31.446 31.823 0.165 0.000 0.642 236 V HN 0.307 nan 8.190 nan 0.000 0.446 237 R N -0.145 120.375 120.500 0.034 0.000 2.081 237 R HA -0.149 4.191 4.340 0.000 0.000 0.235 237 R C 2.099 178.423 176.300 0.040 0.000 1.131 237 R CA 1.679 57.761 56.100 -0.029 0.000 0.960 237 R CB -0.480 29.804 30.300 -0.026 0.000 0.856 237 R HN 0.526 nan 8.270 nan 0.000 0.436 238 D N 0.662 121.110 120.400 0.079 0.000 2.097 238 D HA -0.134 4.506 4.640 0.000 0.000 0.195 238 D C 1.821 178.166 176.300 0.075 0.000 0.989 238 D CA 1.611 55.663 54.000 0.088 0.000 0.827 238 D CB -0.290 40.563 40.800 0.088 0.000 0.966 238 D HN 0.220 nan 8.370 nan 0.000 0.456 239 A N 0.026 122.872 122.820 0.043 0.000 1.902 239 A HA -0.219 4.101 4.320 0.000 0.000 0.217 239 A C 2.211 179.857 177.584 0.105 0.000 1.181 239 A CA 1.329 53.367 52.037 0.002 0.000 0.623 239 A CB -1.133 17.733 19.000 -0.224 0.000 0.818 239 A HN 0.322 nan 8.150 nan 0.000 0.443 240 Y N 1.444 121.707 120.300 -0.062 0.000 2.081 240 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 240 Y C 2.171 178.026 175.900 -0.075 0.000 1.163 240 Y CA 2.337 60.386 58.100 -0.085 0.000 1.135 240 Y CB -0.248 38.105 38.460 -0.179 0.000 0.970 240 Y HN 0.325 nan 8.280 nan 0.000 0.498 241 N N 0.565 119.355 118.700 0.149 0.000 2.381 241 N HA -0.142 4.598 4.740 0.000 0.000 0.182 241 N C 1.553 177.068 175.510 0.009 0.000 1.025 241 N CA 1.376 54.457 53.050 0.051 0.000 0.888 241 N CB -0.222 38.289 38.487 0.040 0.000 0.965 241 N HN 0.615 nan 8.380 nan 0.000 0.438 242 E N -0.061 120.157 120.200 0.030 0.000 2.106 242 E HA -0.116 4.234 4.350 0.000 0.000 0.192 242 E C 1.896 178.472 176.600 -0.041 0.000 0.984 242 E CA 1.283 57.698 56.400 0.025 0.000 0.806 242 E CB 0.234 29.989 29.700 0.091 0.000 0.750 242 E HN 0.326 nan 8.360 nan 0.000 0.458 243 V N -3.270 116.585 119.914 -0.099 0.000 3.263 243 V HA 0.407 4.527 4.120 0.000 0.000 0.248 243 V C 0.908 176.868 176.094 -0.223 0.000 1.145 243 V CA 0.487 62.680 62.300 -0.178 0.000 1.107 243 V CB 0.781 32.459 31.823 -0.241 0.000 0.797 243 V HN 0.083 nan 8.190 nan 0.000 0.467 244 A N 1.858 124.494 122.820 -0.306 0.000 3.370 244 A HA 0.667 4.987 4.320 0.000 0.000 0.295 244 A C -2.772 174.695 177.584 -0.196 0.000 1.030 244 A CA -1.213 50.642 52.037 -0.303 0.000 0.883 244 A CB -0.112 18.605 19.000 -0.473 0.000 1.191 244 A HN 0.390 nan 8.150 nan 0.000 0.507 245 P HA 0.039 nan 4.420 nan 0.000 0.261 245 P C 0.083 177.372 177.300 -0.019 0.000 1.173 245 P CA 0.630 63.712 63.100 -0.030 0.000 0.760 245 P CB 0.594 32.296 31.700 0.003 0.000 0.783 246 L N 2.043 123.219 121.223 -0.078 0.000 2.467 246 L HA 0.189 4.529 4.340 0.000 0.000 0.270 246 L C 1.334 178.250 176.870 0.076 0.000 1.205 246 L CA -0.512 54.266 54.840 -0.104 0.000 0.828 246 L CB 0.041 41.758 42.059 -0.569 0.000 1.101 246 L HN 0.422 nan 8.230 nan 0.000 0.479 247 A N 2.143 125.036 122.820 0.122 0.000 2.483 247 A HA 0.042 4.362 4.320 0.000 0.000 0.238 247 A C 0.309 178.048 177.584 0.258 0.000 1.070 247 A CA -0.232 51.900 52.037 0.158 0.000 0.770 247 A CB 0.033 19.113 19.000 0.132 0.000 1.008 247 A HN 0.795 nan 8.150 nan 0.000 0.497 248 E N 0.523 120.835 120.200 0.187 0.000 2.502 248 E HA 0.268 4.618 4.350 0.000 0.000 0.261 248 E C 1.222 177.901 176.600 0.132 0.000 0.974 248 E CA 1.109 57.607 56.400 0.164 0.000 0.936 248 E CB -0.003 29.755 29.700 0.095 0.000 0.926 248 E HN 1.561 nan 8.360 nan 0.000 0.459 249 G N 4.683 113.514 108.800 0.051 0.000 2.157 249 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 249 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 249 G C 0.662 175.545 174.900 -0.027 0.000 0.979 249 G CA 0.401 45.484 45.100 -0.028 0.000 0.650 249 G HN 0.801 nan 8.290 nan 0.000 0.529 250 W N 0.783 122.089 121.300 0.011 0.000 2.325 250 W HA -0.123 4.537 4.660 -0.000 0.000 0.299 250 W C 1.820 178.338 176.519 -0.001 0.000 1.215 250 W CA 1.331 58.673 57.345 -0.004 0.000 1.244 250 W CB -0.984 28.471 29.460 -0.009 0.000 1.140 250 W HN 0.375 nan 8.180 nan 0.000 0.523 251 R N 1.169 121.206 120.500 -0.771 0.000 2.091 251 R HA -0.099 4.241 4.340 0.000 0.000 0.238 251 R C 2.768 178.931 176.300 -0.228 0.000 1.136 251 R CA 2.079 57.788 56.100 -0.653 0.000 0.959 251 R CB -0.890 28.894 30.300 -0.860 0.000 0.856 251 R HN 0.253 nan 8.270 nan 0.000 0.437 252 A N 1.093 123.804 122.820 -0.181 0.000 2.015 252 A HA -0.119 4.201 4.320 0.000 0.000 0.219 252 A C 1.867 179.440 177.584 -0.018 0.000 1.163 252 A CA 1.008 52.997 52.037 -0.080 0.000 0.646 252 A CB -0.227 18.734 19.000 -0.065 0.000 0.806 252 A HN 0.213 nan 8.150 nan 0.000 0.448 253 R N -0.605 119.906 120.500 0.018 0.000 2.313 253 R HA 0.221 4.561 4.340 0.000 0.000 0.199 253 R C 1.430 177.807 176.300 0.129 0.000 0.958 253 R CA 0.242 56.376 56.100 0.057 0.000 1.047 253 R CB -0.293 30.053 30.300 0.077 0.000 0.955 253 R HN 0.560 nan 8.270 nan 0.000 0.481 254 I N 1.679 122.324 120.570 0.125 0.000 2.118 254 I HA -0.242 3.928 4.170 0.000 0.000 0.241 254 I C -0.779 175.415 176.117 0.127 0.000 1.070 254 I CA 1.582 62.974 61.300 0.153 0.000 1.327 254 I CB -1.164 36.910 38.000 0.125 0.000 1.034 254 I HN 0.046 nan 8.210 nan 0.000 0.405 255 P HA -0.203 nan 4.420 nan 0.000 0.216 255 P C 1.843 179.191 177.300 0.081 0.000 1.153 255 P CA 1.230 64.370 63.100 0.066 0.000 0.858 255 P CB -0.061 31.662 31.700 0.038 0.000 0.789 256 L N -0.536 120.710 121.223 0.037 0.000 2.013 256 L HA -0.212 4.128 4.340 0.000 0.000 0.212 256 L C 2.191 179.080 176.870 0.032 0.000 1.073 256 L CA 2.095 56.933 54.840 -0.002 0.000 0.753 256 L CB -1.548 40.425 42.059 -0.144 0.000 0.890 256 L HN 0.122 nan 8.230 nan 0.000 0.432 257 H N -0.785 118.347 119.070 0.103 0.000 2.546 257 H HA 0.007 4.563 4.556 0.000 0.000 0.277 257 H C 1.800 177.274 175.328 0.242 0.000 1.004 257 H CA 1.057 57.181 56.048 0.127 0.000 1.231 257 H CB 0.152 29.910 29.762 -0.007 0.000 1.382 257 H HN 0.626 nan 8.280 nan 0.000 0.580 258 Q N 0.059 120.024 119.800 0.275 0.000 2.425 258 Q HA 0.083 4.424 4.340 0.000 0.000 0.204 258 Q C 2.141 178.248 176.000 0.178 0.000 0.933 258 Q CA -0.101 55.827 55.803 0.209 0.000 0.939 258 Q CB 0.543 29.353 28.738 0.119 0.000 1.044 258 Q HN 0.401 nan 8.270 nan 0.000 0.513 259 L N -0.279 121.079 121.223 0.226 0.000 2.056 259 L HA -0.216 4.124 4.340 0.000 0.000 0.207 259 L C 2.416 179.334 176.870 0.080 0.000 1.078 259 L CA 1.444 56.369 54.840 0.141 0.000 0.749 259 L CB -0.518 41.628 42.059 0.145 0.000 0.901 259 L HN 0.336 nan 8.230 nan 0.000 0.433 260 H N 0.931 120.050 119.070 0.082 0.000 2.267 260 H HA -0.107 4.449 4.556 0.000 0.000 0.297 260 H C -0.686 174.551 175.328 -0.152 0.000 1.080 260 H CA 1.953 57.964 56.048 -0.061 0.000 1.278 260 H CB -1.259 28.542 29.762 0.066 0.000 1.365 260 H HN 0.066 nan 8.280 nan 0.000 0.489 261 P HA -0.147 nan 4.420 nan 0.000 0.216 261 P C 1.735 178.583 177.300 -0.753 0.000 1.150 261 P CA 1.369 64.127 63.100 -0.570 0.000 0.837 261 P CB -0.036 31.627 31.700 -0.061 0.000 0.786 262 L N -1.243 119.809 121.223 -0.284 0.000 2.093 262 L HA -0.128 4.212 4.340 0.000 0.000 0.208 262 L C 2.799 179.565 176.870 -0.173 0.000 1.085 262 L CA 1.122 55.885 54.840 -0.128 0.000 0.755 262 L CB -0.901 41.181 42.059 0.038 0.000 0.904 262 L HN -0.106 nan 8.230 nan 0.000 0.435 263 L N -1.177 119.925 121.223 -0.202 0.000 2.083 263 L HA -0.191 4.149 4.340 0.000 0.000 0.209 263 L C 2.489 179.212 176.870 -0.246 0.000 1.083 263 L CA 0.760 55.512 54.840 -0.146 0.000 0.752 263 L CB -0.473 41.547 42.059 -0.065 0.000 0.899 263 L HN 0.048 nan 8.230 nan 0.000 0.433 264 V N -0.747 118.837 119.914 -0.549 0.000 2.343 264 V HA -0.305 3.815 4.120 0.000 0.000 0.247 264 V C 2.535 178.422 176.094 -0.346 0.000 1.051 264 V CA 1.671 63.617 62.300 -0.591 0.000 1.036 264 V CB -0.808 30.511 31.823 -0.839 0.000 0.654 264 V HN 0.461 nan 8.190 nan 0.000 0.451 265 H N -0.509 118.405 119.070 -0.260 0.000 2.357 265 H HA -0.050 4.506 4.556 0.000 0.000 0.301 265 H C 2.386 177.596 175.328 -0.198 0.000 1.082 265 H CA 1.560 57.423 56.048 -0.309 0.000 1.342 265 H CB -0.676 28.666 29.762 -0.699 0.000 1.389 265 H HN 0.307 nan 8.280 nan 0.000 0.511 266 V N 0.219 120.147 119.914 0.023 0.000 2.343 266 V HA -0.250 3.870 4.120 0.000 0.000 0.247 266 V C 2.787 178.906 176.094 0.041 0.000 1.051 266 V CA 1.492 63.862 62.300 0.117 0.000 1.036 266 V CB -0.692 31.196 31.823 0.108 0.000 0.654 266 V HN 0.461 nan 8.190 nan 0.000 0.451 267 C N -0.398 118.884 119.300 -0.031 0.000 2.432 267 C HA -0.124 4.336 4.460 0.000 0.000 0.277 267 C C 2.598 177.510 174.990 -0.130 0.000 1.249 267 C CA 1.006 59.995 59.018 -0.047 0.000 1.725 267 C CB -1.002 26.730 27.740 -0.014 0.000 2.028 267 C HN 0.514 nan 8.230 nan 0.000 0.477 268 L N -1.428 119.617 121.223 -0.296 0.000 2.209 268 L HA 0.036 4.376 4.340 0.000 0.000 0.207 268 L C 1.658 178.078 176.870 -0.751 0.000 1.094 268 L CA 1.445 55.895 54.840 -0.650 0.000 0.790 268 L CB -0.236 41.157 42.059 -1.109 0.000 0.932 268 L HN 0.283 nan 8.230 nan 0.000 0.447 269 F N -1.232 118.751 119.950 0.054 0.000 2.784 269 F HA 0.447 4.974 4.527 0.000 0.000 0.323 269 F C 1.289 177.201 175.800 0.186 0.000 1.085 269 F CA 0.199 58.274 58.000 0.125 0.000 1.196 269 F CB 0.147 39.252 39.000 0.175 0.000 1.053 269 F HN 0.047 nan 8.300 nan 0.000 0.578 270 G N 1.066 110.032 108.800 0.277 0.000 2.508 270 G HA2 -0.042 3.918 3.960 0.000 0.000 0.220 270 G HA3 -0.042 3.918 3.960 0.000 0.000 0.220 270 G C 1.021 176.066 174.900 0.241 0.000 1.287 270 G CA -0.031 45.192 45.100 0.204 0.000 0.916 270 G HN 0.466 nan 8.290 nan 0.000 0.574 271 A N -0.457 122.447 122.820 0.141 0.000 2.024 271 A HA 0.245 4.565 4.320 0.000 0.000 0.220 271 A C 3.021 180.641 177.584 0.060 0.000 1.164 271 A CA 3.571 55.664 52.037 0.094 0.000 0.643 271 A CB -1.101 17.928 19.000 0.048 0.000 0.806 271 A HN 2.499 nan 8.150 nan 0.000 0.451 272 A N -1.270 121.551 122.820 0.002 0.000 1.958 272 A HA -0.191 4.129 4.320 0.000 0.000 0.221 272 A C 1.856 179.234 177.584 -0.343 0.000 1.178 272 A CA 1.861 53.746 52.037 -0.252 0.000 0.642 272 A CB -0.763 17.936 19.000 -0.501 0.000 0.816 272 A HN 0.696 nan 8.150 nan 0.000 0.453 273 Y N -1.611 118.738 120.300 0.082 0.000 2.458 273 Y HA 0.206 4.757 4.550 0.000 0.000 0.256 273 Y C 2.085 178.028 175.900 0.072 0.000 1.159 273 Y CA 0.265 58.423 58.100 0.097 0.000 1.261 273 Y CB -0.094 38.468 38.460 0.169 0.000 1.119 273 Y HN 0.311 nan 8.280 nan 0.000 0.524 274 R N 0.825 121.423 120.500 0.163 0.000 2.080 274 R HA -0.182 4.158 4.340 0.000 0.000 0.236 274 R C 2.201 178.545 176.300 0.072 0.000 1.137 274 R CA 2.390 58.554 56.100 0.107 0.000 0.943 274 R CB -0.520 29.823 30.300 0.072 0.000 0.846 274 R HN 0.430 nan 8.270 nan 0.000 0.431 275 T N -2.075 112.505 114.554 0.044 0.000 2.788 275 T HA -0.091 4.259 4.350 0.000 0.000 0.268 275 T C 1.864 176.585 174.700 0.035 0.000 1.044 275 T CA 1.822 63.939 62.100 0.027 0.000 1.139 275 T CB -0.620 68.252 68.868 0.007 0.000 0.867 275 T HN 0.256 nan 8.240 nan 0.000 0.454 276 T N 2.356 116.940 114.554 0.051 0.000 2.746 276 T HA 0.025 4.375 4.350 0.000 0.000 0.267 276 T C 1.789 176.526 174.700 0.062 0.000 1.039 276 T CA 1.226 63.358 62.100 0.054 0.000 1.142 276 T CB -0.580 68.337 68.868 0.080 0.000 0.866 276 T HN 0.265 nan 8.240 nan 0.000 0.444 277 L N 1.547 122.823 121.223 0.088 0.000 2.012 277 L HA -0.085 4.255 4.340 0.000 0.000 0.210 277 L C 2.434 179.331 176.870 0.045 0.000 1.073 277 L CA 1.653 56.535 54.840 0.069 0.000 0.748 277 L CB -0.878 41.227 42.059 0.077 0.000 0.891 277 L HN 0.084 nan 8.230 nan 0.000 0.431 278 V N -0.020 119.918 119.914 0.040 0.000 2.295 278 V HA -0.295 3.825 4.120 0.000 0.000 0.246 278 V C 2.314 178.421 176.094 0.022 0.000 1.049 278 V CA 2.010 64.327 62.300 0.027 0.000 1.024 278 V CB -0.882 30.955 31.823 0.023 0.000 0.648 278 V HN 0.463 nan 8.190 nan 0.000 0.447 279 D N -0.115 120.298 120.400 0.022 0.000 2.144 279 D HA -0.129 4.511 4.640 0.000 0.000 0.199 279 D C 2.290 178.600 176.300 0.017 0.000 0.984 279 D CA 1.839 55.849 54.000 0.015 0.000 0.834 279 D CB -0.404 40.403 40.800 0.011 0.000 0.955 279 D HN 0.413 nan 8.370 nan 0.000 0.465 280 T N 0.470 115.038 114.554 0.023 0.000 2.812 280 T HA -0.040 4.310 4.350 0.000 0.000 0.264 280 T C 2.023 176.741 174.700 0.030 0.000 1.042 280 T CA 1.247 63.363 62.100 0.027 0.000 1.140 280 T CB -0.227 68.661 68.868 0.034 0.000 0.870 280 T HN 0.177 nan 8.240 nan 0.000 0.445 281 A N 2.050 124.887 122.820 0.029 0.000 1.883 281 A HA -0.148 4.172 4.320 0.000 0.000 0.217 281 A C 2.377 179.972 177.584 0.019 0.000 1.186 281 A CA 1.557 53.609 52.037 0.025 0.000 0.624 281 A CB -0.561 18.451 19.000 0.020 0.000 0.822 281 A HN 0.394 nan 8.150 nan 0.000 0.444 282 R N -0.592 119.918 120.500 0.017 0.000 2.091 282 R HA -0.139 4.201 4.340 0.000 0.000 0.238 282 R C 2.480 178.789 176.300 0.014 0.000 1.136 282 R CA 1.359 57.468 56.100 0.014 0.000 0.959 282 R CB -0.499 29.808 30.300 0.012 0.000 0.856 282 R HN 0.537 nan 8.270 nan 0.000 0.437 283 A N 1.101 123.929 122.820 0.014 0.000 1.877 283 A HA -0.112 4.208 4.320 0.000 0.000 0.216 283 A C 2.385 179.978 177.584 0.014 0.000 1.186 283 A CA 1.635 53.680 52.037 0.012 0.000 0.620 283 A CB -0.742 18.264 19.000 0.010 0.000 0.822 283 A HN 0.409 nan 8.150 nan 0.000 0.443 284 A N -0.262 122.569 122.820 0.018 0.000 1.908 284 A HA -0.126 4.194 4.320 0.000 0.000 0.218 284 A C 2.186 179.779 177.584 0.014 0.000 1.181 284 A CA 1.608 53.655 52.037 0.017 0.000 0.627 284 A CB -0.661 18.354 19.000 0.024 0.000 0.818 284 A HN 0.484 nan 8.150 nan 0.000 0.445 285 L N -0.588 120.645 121.223 0.017 0.000 2.083 285 L HA -0.177 4.163 4.340 0.000 0.000 0.209 285 L C 2.613 179.507 176.870 0.040 0.000 1.083 285 L CA 1.821 56.676 54.840 0.024 0.000 0.752 285 L CB -0.303 41.770 42.059 0.023 0.000 0.899 285 L HN 0.642 nan 8.230 nan 0.000 0.433 286 R N -0.492 120.026 120.500 0.030 0.000 2.359 286 R HA 0.306 4.646 4.340 0.000 0.000 0.231 286 R C 0.759 177.075 176.300 0.026 0.000 0.913 286 R CA 0.173 56.291 56.100 0.030 0.000 1.075 286 R CB -0.024 30.287 30.300 0.018 0.000 1.087 286 R HN 0.073 nan 8.270 nan 0.000 0.515 287 A N 0.000 122.836 122.820 0.027 0.000 2.254 287 A HA 0.000 4.320 4.320 0.000 0.000 0.244 287 A CA 0.000 52.048 52.037 0.018 0.000 0.836 287 A CB 0.000 19.007 19.000 0.012 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486