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 1qbk_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IXFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AXPALAPPEV VXDPALAAQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 8 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 8 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 9 V N -0.013 119.876 119.914 -0.041 0.000 2.852 9 V HA 0.704 4.824 4.120 0.000 0.000 0.300 9 V C -0.536 175.418 176.094 -0.233 0.000 1.205 9 V CA -1.037 61.160 62.300 -0.172 0.000 0.940 9 V CB 1.942 33.614 31.823 -0.251 0.000 1.047 9 V HN 0.318 nan 8.190 nan 0.000 0.429 10 Q N 2.390 122.005 119.800 -0.308 0.000 2.306 10 Q HA 0.806 5.146 4.340 0.000 0.000 0.241 10 Q C -1.201 174.500 176.000 -0.499 0.000 0.948 10 Q CA 0.218 55.874 55.803 -0.246 0.000 0.886 10 Q CB 1.114 29.754 28.738 -0.164 0.000 1.227 10 Q HN 0.716 nan 8.270 nan 0.000 0.457 11 F N -0.154 119.699 119.950 -0.162 0.000 2.601 11 F HA 0.347 4.874 4.527 0.000 0.000 0.309 11 F C -0.399 175.320 175.800 -0.136 0.000 1.089 11 F CA -1.036 56.850 58.000 -0.189 0.000 0.940 11 F CB 1.769 40.524 39.000 -0.409 0.000 1.273 11 F HN 0.193 nan 8.300 nan 0.000 0.450 12 K N 2.952 123.407 120.400 0.092 0.000 2.257 12 K HA 0.532 4.852 4.320 0.000 0.000 0.270 12 K C -1.613 174.993 176.600 0.010 0.000 1.098 12 K CA -0.283 55.928 56.287 -0.127 0.000 0.943 12 K CB 0.245 32.644 32.500 -0.169 0.000 1.316 12 K HN 0.505 nan 8.250 nan 0.000 0.447 13 L N 6.424 127.670 121.223 0.037 0.000 2.295 13 L HA 0.409 4.749 4.340 0.000 0.000 0.281 13 L C -0.992 175.919 176.870 0.069 0.000 1.018 13 L CA -0.847 54.053 54.840 0.100 0.000 0.841 13 L CB 1.181 43.338 42.059 0.165 0.000 1.218 13 L HN 0.384 nan 8.230 nan 0.000 0.424 14 V N 3.719 123.671 119.914 0.064 0.000 2.465 14 V HA 0.422 4.542 4.120 0.000 0.000 0.279 14 V C 0.110 176.212 176.094 0.014 0.000 1.045 14 V CA -0.609 61.754 62.300 0.104 0.000 0.938 14 V CB 1.349 33.157 31.823 -0.026 0.000 0.986 14 V HN 0.783 nan 8.190 nan 0.000 0.467 15 L N 6.488 127.745 121.223 0.057 0.000 2.701 15 L HA 0.336 4.676 4.340 0.000 0.000 0.237 15 L C 0.635 177.481 176.870 -0.040 0.000 1.204 15 L CA -0.464 54.382 54.840 0.009 0.000 1.109 15 L CB 0.842 42.942 42.059 0.069 0.000 1.409 15 L HN 0.959 nan 8.230 nan 0.000 0.428 16 V N 0.660 120.515 119.914 -0.098 0.000 4.131 16 V HA 0.719 4.839 4.120 0.000 0.000 0.262 16 V C 0.701 176.523 176.094 -0.452 0.000 0.852 16 V CA 0.516 62.725 62.300 -0.152 0.000 0.830 16 V CB -0.272 31.530 31.823 -0.036 0.000 1.159 16 V HN 0.749 nan 8.190 nan 0.000 0.384 17 G N -0.877 107.219 108.800 -1.174 0.000 2.907 17 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 17 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 17 G C -0.634 173.652 174.900 -1.024 0.000 1.115 17 G CA -0.052 44.340 45.100 -1.181 0.000 0.760 17 G HN 1.203 nan 8.290 nan 0.000 0.620 18 D N -0.172 119.858 120.400 -0.616 0.000 2.303 18 D HA 0.309 4.949 4.640 0.000 0.000 0.233 18 D C 1.464 177.808 176.300 0.075 0.000 1.313 18 D CA 1.541 55.585 54.000 0.073 0.000 0.883 18 D CB 0.315 41.220 40.800 0.176 0.000 1.220 18 D HN 0.965 nan 8.370 nan 0.000 0.490 19 G N -1.611 107.310 108.800 0.201 0.000 2.390 19 G HA2 0.446 4.406 3.960 0.000 0.000 0.270 19 G HA3 0.446 4.406 3.960 0.000 0.000 0.270 19 G C 0.958 175.946 174.900 0.146 0.000 1.211 19 G CA 0.230 45.440 45.100 0.184 0.000 0.842 19 G HN 0.690 nan 8.290 nan 0.000 0.519 20 G N 1.448 110.237 108.800 -0.019 0.000 2.363 20 G HA2 -0.346 3.614 3.960 0.000 0.000 0.238 20 G HA3 -0.346 3.614 3.960 0.000 0.000 0.238 20 G C 1.814 176.610 174.900 -0.172 0.000 1.062 20 G CA 1.216 46.142 45.100 -0.290 0.000 0.629 20 G HN 1.869 nan 8.290 nan 0.000 0.514 21 T N -1.418 113.105 114.554 -0.050 0.000 2.814 21 T HA 0.121 4.471 4.350 0.000 0.000 0.264 21 T C 2.778 177.434 174.700 -0.072 0.000 1.050 21 T CA 2.747 64.822 62.100 -0.041 0.000 1.147 21 T CB -0.494 68.348 68.868 -0.043 0.000 0.833 21 T HN 2.528 nan 8.240 nan 0.000 0.498 22 G N 0.718 109.463 108.800 -0.092 0.000 2.813 22 G HA2 -0.187 3.773 3.960 0.000 0.000 0.194 22 G HA3 -0.187 3.773 3.960 0.000 0.000 0.194 22 G C 0.876 175.782 174.900 0.009 0.000 1.010 22 G CA 0.270 45.344 45.100 -0.043 0.000 0.771 22 G HN 0.475 nan 8.290 nan 0.000 0.485 23 K N 0.254 120.653 120.400 -0.001 0.000 2.081 23 K HA -0.269 4.051 4.320 0.000 0.000 0.222 23 K C 2.244 178.884 176.600 0.067 0.000 1.055 23 K CA 2.415 58.742 56.287 0.067 0.000 0.954 23 K CB -0.814 31.693 32.500 0.011 0.000 0.732 23 K HN 0.375 nan 8.250 nan 0.000 0.458 24 T N 0.409 114.962 114.554 -0.003 0.000 2.962 24 T HA -0.090 4.260 4.350 0.000 0.000 0.270 24 T C 2.022 176.679 174.700 -0.072 0.000 1.088 24 T CA 1.716 63.797 62.100 -0.031 0.000 1.127 24 T CB -0.312 68.538 68.868 -0.031 0.000 0.883 24 T HN 0.550 nan 8.240 nan 0.000 0.493 25 T N 0.264 114.794 114.554 -0.040 0.000 2.939 25 T HA 0.077 4.427 4.350 0.000 0.000 0.254 25 T C 1.681 176.418 174.700 0.062 0.000 1.041 25 T CA 0.071 62.145 62.100 -0.044 0.000 1.142 25 T CB -0.680 68.148 68.868 -0.067 0.000 0.874 25 T HN 0.222 nan 8.240 nan 0.000 0.452 26 F N 3.263 123.188 119.950 -0.042 0.000 2.043 26 F HA -0.159 4.368 4.527 0.000 0.000 0.297 26 F C 2.155 177.856 175.800 -0.165 0.000 1.118 26 F CA 1.011 58.990 58.000 -0.035 0.000 1.202 26 F CB -1.027 37.941 39.000 -0.054 0.000 0.965 26 F HN 0.017 nan 8.300 nan 0.000 0.482 27 V N 0.884 120.561 119.914 -0.394 0.000 2.295 27 V HA -0.293 3.827 4.120 0.000 0.000 0.246 27 V C 2.614 178.444 176.094 -0.440 0.000 1.049 27 V CA 2.106 64.052 62.300 -0.589 0.000 1.024 27 V CB -0.807 30.808 31.823 -0.348 0.000 0.648 27 V HN 0.249 nan 8.190 nan 0.000 0.447 28 K N -0.156 120.067 120.400 -0.296 0.000 2.113 28 K HA -0.208 4.112 4.320 0.000 0.000 0.208 28 K C 2.372 178.906 176.600 -0.110 0.000 1.047 28 K CA 1.249 57.404 56.287 -0.219 0.000 0.928 28 K CB -0.359 32.043 32.500 -0.163 0.000 0.716 28 K HN 0.267 nan 8.250 nan 0.000 0.446 29 R N 0.350 120.835 120.500 -0.025 0.000 2.083 29 R HA -0.123 4.217 4.340 0.000 0.000 0.237 29 R C 2.023 178.450 176.300 0.212 0.000 1.137 29 R CA 1.506 57.719 56.100 0.187 0.000 0.951 29 R CB -0.739 29.830 30.300 0.448 0.000 0.851 29 R HN 0.576 nan 8.270 nan 0.000 0.434 30 H N -0.492 118.438 119.070 -0.234 0.000 2.524 30 H HA 0.015 4.571 4.556 0.000 0.000 0.282 30 H C 1.843 176.993 175.328 -0.297 0.000 1.016 30 H CA 0.455 56.270 56.048 -0.388 0.000 1.270 30 H CB 0.265 29.606 29.762 -0.702 0.000 1.394 30 H HN 0.123 nan 8.280 nan 0.000 0.568 31 L N -0.031 121.128 121.223 -0.105 0.000 2.316 31 L HA 0.009 4.349 4.340 0.000 0.000 0.207 31 L C 2.193 179.026 176.870 -0.061 0.000 1.070 31 L CA 0.524 55.297 54.840 -0.111 0.000 0.820 31 L CB -0.119 41.858 42.059 -0.137 0.000 0.992 31 L HN 0.281 nan 8.230 nan 0.000 0.466 32 T N -2.171 112.364 114.554 -0.032 0.000 5.079 32 T HA 0.288 4.638 4.350 0.000 0.000 0.289 32 T C 1.104 175.814 174.700 0.017 0.000 0.923 32 T CA 0.565 62.661 62.100 -0.007 0.000 1.458 32 T CB 0.292 69.162 68.868 0.003 0.000 1.841 32 T HN 0.194 nan 8.240 nan 0.000 0.357 33 G N -0.013 108.811 108.800 0.040 0.000 4.211 33 G HA2 0.337 4.297 3.960 0.000 0.000 0.192 33 G HA3 0.337 4.297 3.960 0.000 0.000 0.192 33 G C -0.177 174.755 174.900 0.053 0.000 0.951 33 G CA 0.411 45.537 45.100 0.042 0.000 0.804 33 G HN 0.992 nan 8.290 nan 0.000 0.489 34 E N -0.216 120.029 120.200 0.075 0.000 2.449 34 E HA 0.518 4.868 4.350 0.000 0.000 0.278 34 E C -1.364 175.337 176.600 0.168 0.000 1.059 34 E CA -0.959 55.504 56.400 0.104 0.000 0.854 34 E CB 0.649 30.397 29.700 0.080 0.000 1.465 34 E HN -0.045 nan 8.360 nan 0.000 0.462 35 F N 1.315 121.278 119.950 0.021 0.000 2.134 35 F HA 0.439 4.966 4.527 -0.000 0.000 0.269 35 F C -0.021 175.793 175.800 0.023 0.000 1.175 35 F CA 0.613 58.630 58.000 0.029 0.000 1.227 35 F CB 0.360 39.373 39.000 0.021 0.000 1.625 35 F HN 0.670 nan 8.300 nan 0.000 0.500 36 E N 1.418 121.081 120.200 -0.896 0.000 3.349 36 E HA 0.123 4.473 4.350 0.000 0.000 0.381 36 E C -1.551 174.500 176.600 -0.915 0.000 1.019 36 E CA -0.347 55.685 56.400 -0.613 0.000 0.717 36 E CB 0.126 29.622 29.700 -0.340 0.000 1.362 36 E HN 0.546 nan 8.360 nan 0.000 0.458 37 K N 3.355 123.444 120.400 -0.519 0.000 2.098 37 K HA 0.608 4.928 4.320 0.000 0.000 0.258 37 K C 0.274 176.821 176.600 -0.088 0.000 0.973 37 K CA -0.063 56.077 56.287 -0.245 0.000 0.898 37 K CB 0.677 33.238 32.500 0.101 0.000 1.057 37 K HN 0.534 nan 8.250 nan 0.000 0.447 38 K N 1.330 121.728 120.400 -0.004 0.000 1.984 38 K HA -0.123 4.197 4.320 0.000 0.000 0.160 38 K C -0.986 175.719 176.600 0.175 0.000 2.589 38 K CA 0.033 56.355 56.287 0.058 0.000 1.234 38 K CB -0.635 31.877 32.500 0.019 0.000 2.858 38 K HN 0.604 nan 8.250 nan 0.000 0.360 39 Y N 1.724 122.012 120.300 -0.021 0.000 2.805 39 Y HA -0.031 4.519 4.550 0.000 0.000 0.044 39 Y C -1.116 174.787 175.900 0.005 0.000 2.040 39 Y CA 0.207 58.308 58.100 0.002 0.000 1.187 39 Y CB -1.226 37.247 38.460 0.021 0.000 1.859 39 Y HN 0.190 nan 8.280 nan 0.000 0.293 40 V N 6.279 126.396 119.914 0.338 0.000 2.572 40 V HA 0.640 4.760 4.120 0.000 0.000 0.274 40 V C 0.964 177.197 176.094 0.232 0.000 1.075 40 V CA -0.746 61.681 62.300 0.213 0.000 1.237 40 V CB 0.318 32.199 31.823 0.097 0.000 1.517 40 V HN 1.331 nan 8.190 nan 0.000 0.616 41 A N 1.195 124.279 122.820 0.439 0.000 2.512 41 A HA -0.039 4.281 4.320 0.000 0.000 0.247 41 A C 0.773 178.466 177.584 0.183 0.000 1.210 41 A CA 1.271 53.537 52.037 0.382 0.000 1.164 41 A CB -0.260 18.969 19.000 0.381 0.000 0.909 41 A HN 0.581 nan 8.150 nan 0.000 0.429 42 T N 3.725 118.368 114.554 0.148 0.000 2.817 42 T HA 0.471 4.821 4.350 0.000 0.000 0.293 42 T C 1.326 176.102 174.700 0.126 0.000 0.964 42 T CA 0.005 62.175 62.100 0.116 0.000 1.085 42 T CB 0.616 69.550 68.868 0.111 0.000 0.921 42 T HN 0.470 nan 8.240 nan 0.000 0.502 43 L N 2.378 123.644 121.223 0.071 0.000 2.496 43 L HA 0.431 4.771 4.340 0.000 0.000 0.189 43 L C 1.841 178.665 176.870 -0.076 0.000 1.308 43 L CA -0.243 54.606 54.840 0.015 0.000 0.912 43 L CB -0.563 41.463 42.059 -0.056 0.000 1.148 43 L HN 0.690 nan 8.230 nan 0.000 0.537 44 G N 0.852 109.498 108.800 -0.256 0.000 2.428 44 G HA2 0.312 4.272 3.960 0.000 0.000 0.293 44 G HA3 0.312 4.272 3.960 0.000 0.000 0.293 44 G C -0.085 174.835 174.900 0.034 0.000 1.059 44 G CA -0.355 44.471 45.100 -0.457 0.000 1.194 44 G HN 0.047 nan 8.290 nan 0.000 0.435 45 V N 2.611 122.819 119.914 0.490 0.000 2.864 45 V HA -0.141 3.979 4.120 0.000 0.000 0.275 45 V C 0.993 177.123 176.094 0.060 0.000 0.972 45 V CA 0.636 63.081 62.300 0.242 0.000 1.176 45 V CB -0.699 31.119 31.823 -0.010 0.000 0.838 45 V HN 0.841 nan 8.190 nan 0.000 0.454 46 E N 5.277 125.497 120.200 0.032 0.000 2.354 46 E HA 0.266 4.616 4.350 0.000 0.000 0.269 46 E C -0.529 176.029 176.600 -0.069 0.000 1.036 46 E CA -0.305 56.057 56.400 -0.064 0.000 0.876 46 E CB 1.422 31.063 29.700 -0.098 0.000 1.009 46 E HN 0.353 nan 8.360 nan 0.000 0.416 47 V N 6.588 126.440 119.914 -0.103 0.000 2.277 47 V HA 0.201 4.321 4.120 0.000 0.000 0.269 47 V C -0.328 175.745 176.094 -0.035 0.000 1.036 47 V CA -0.646 61.747 62.300 0.155 0.000 0.821 47 V CB 0.109 32.149 31.823 0.362 0.000 1.052 47 V HN 0.596 nan 8.190 nan 0.000 0.462 48 H N 6.174 125.365 119.070 0.202 0.000 2.489 48 H HA 0.413 4.969 4.556 -0.000 0.000 0.322 48 H C -2.475 172.927 175.328 0.122 0.000 1.091 48 H CA -1.972 54.145 56.048 0.114 0.000 1.291 48 H CB 2.449 32.241 29.762 0.051 0.000 1.436 48 H HN 0.362 nan 8.280 nan 0.000 0.480 49 P HA 0.339 nan 4.420 nan 0.000 0.300 49 P C -0.679 176.668 177.300 0.078 0.000 1.326 49 P CA -0.539 62.645 63.100 0.140 0.000 0.844 49 P CB 1.743 33.502 31.700 0.098 0.000 0.992 50 L N 3.058 124.339 121.223 0.097 0.000 2.370 50 L HA 0.633 4.973 4.340 0.000 0.000 0.266 50 L C -0.478 176.360 176.870 -0.053 0.000 1.002 50 L CA -1.142 53.664 54.840 -0.056 0.000 0.818 50 L CB 2.604 44.624 42.059 -0.064 0.000 1.325 50 L HN 0.093 nan 8.230 nan 0.000 0.418 51 V N 2.529 122.235 119.914 -0.346 0.000 2.569 51 V HA 0.462 4.582 4.120 0.000 0.000 0.301 51 V C -0.918 174.730 176.094 -0.743 0.000 1.044 51 V CA -0.458 61.643 62.300 -0.332 0.000 0.874 51 V CB 1.763 33.436 31.823 -0.251 0.000 1.002 51 V HN 0.377 nan 8.190 nan 0.000 0.424 52 F N 2.945 122.613 119.950 -0.470 0.000 2.470 52 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 52 F C 0.498 175.947 175.800 -0.586 0.000 1.072 52 F CA -0.675 56.908 58.000 -0.695 0.000 0.989 52 F CB 1.390 39.759 39.000 -1.053 0.000 1.193 52 F HN 0.419 nan 8.300 nan 0.000 0.481 53 H N 0.634 119.697 119.070 -0.011 0.000 2.541 53 H HA 0.337 4.893 4.556 0.000 0.000 0.316 53 H C 0.099 175.532 175.328 0.175 0.000 1.043 53 H CA -0.417 55.668 56.048 0.062 0.000 1.232 53 H CB 1.322 31.095 29.762 0.017 0.000 1.406 53 H HN 0.677 nan 8.280 nan 0.000 0.469 54 T N -0.904 113.834 114.554 0.307 0.000 2.937 54 T HA 0.136 4.486 4.350 0.000 0.000 0.283 54 T C 1.132 175.947 174.700 0.192 0.000 1.012 54 T CA -1.007 61.283 62.100 0.317 0.000 0.997 54 T CB 1.038 70.095 68.868 0.314 0.000 1.136 54 T HN 0.694 nan 8.240 nan 0.000 0.551 55 N N -0.698 118.087 118.700 0.141 0.000 2.521 55 N HA 0.011 4.751 4.740 0.000 0.000 0.188 55 N C 1.342 176.894 175.510 0.070 0.000 1.146 55 N CA -0.262 52.840 53.050 0.087 0.000 0.893 55 N CB 0.037 38.558 38.487 0.057 0.000 0.975 55 N HN 0.406 nan 8.380 nan 0.000 0.451 56 R N 0.405 120.957 120.500 0.086 0.000 2.535 56 R HA 0.287 4.627 4.340 0.000 0.000 0.323 56 R C 0.147 176.494 176.300 0.078 0.000 0.979 56 R CA 0.363 56.503 56.100 0.067 0.000 1.120 56 R CB 0.635 30.968 30.300 0.055 0.000 1.306 56 R HN 0.315 nan 8.270 nan 0.000 0.540 57 G N 0.015 108.877 108.800 0.102 0.000 2.373 57 G HA2 -0.110 3.850 3.960 0.000 0.000 0.634 57 G HA3 -0.110 3.850 3.960 0.000 0.000 0.634 57 G C -2.984 172.005 174.900 0.149 0.000 1.267 57 G CA -0.630 44.535 45.100 0.107 0.000 1.008 57 G HN 0.014 nan 8.290 nan 0.000 0.497 58 P HA 0.718 nan 4.420 nan 0.000 0.281 58 P C -0.567 176.798 177.300 0.109 0.000 1.281 58 P CA -0.489 62.697 63.100 0.143 0.000 0.811 58 P CB 1.561 33.352 31.700 0.152 0.000 1.154 59 I N 0.606 121.229 120.570 0.088 0.000 2.534 59 I HA 0.201 4.371 4.170 0.000 0.000 0.286 59 I C -0.167 176.028 176.117 0.130 0.000 1.094 59 I CA -0.869 60.507 61.300 0.127 0.000 1.055 59 I CB 2.173 40.276 38.000 0.172 0.000 1.225 59 I HN 0.031 nan 8.210 nan 0.000 0.435 60 K N 6.435 126.899 120.400 0.108 0.000 2.267 60 K HA 0.418 4.738 4.320 0.000 0.000 0.282 60 K C -1.084 175.623 176.600 0.179 0.000 1.078 60 K CA -0.307 56.045 56.287 0.110 0.000 0.903 60 K CB 0.912 33.434 32.500 0.036 0.000 1.111 60 K HN 0.260 nan 8.250 nan 0.000 0.475 61 F N 2.290 122.372 119.950 0.220 0.000 2.427 61 F HA 0.239 4.766 4.527 0.000 0.000 0.348 61 F C 0.266 176.169 175.800 0.171 0.000 1.125 61 F CA -0.990 57.166 58.000 0.262 0.000 0.989 61 F CB 1.152 40.383 39.000 0.384 0.000 1.165 61 F HN 0.293 nan 8.300 nan 0.000 0.442 62 N N 4.238 123.141 118.700 0.338 0.000 2.558 62 N HA 0.193 4.933 4.740 0.000 0.000 0.233 62 N C -0.832 174.773 175.510 0.159 0.000 1.038 62 N CA -0.131 53.023 53.050 0.173 0.000 0.934 62 N CB 1.605 40.097 38.487 0.010 0.000 1.175 62 N HN 0.170 nan 8.380 nan 0.000 0.512 63 V N 2.818 122.885 119.914 0.255 0.000 2.439 63 V HA 0.059 4.179 4.120 0.000 0.000 0.271 63 V C 0.000 176.340 176.094 0.410 0.000 1.040 63 V CA -0.538 61.920 62.300 0.264 0.000 1.002 63 V CB 0.124 32.086 31.823 0.230 0.000 1.000 63 V HN 0.513 nan 8.190 nan 0.000 0.477 64 W N 3.681 125.056 121.300 0.125 0.000 2.226 64 W HA 0.269 4.929 4.660 0.000 0.000 0.379 64 W C 0.616 177.171 176.519 0.059 0.000 0.923 64 W CA -1.431 55.974 57.345 0.098 0.000 1.524 64 W CB 0.061 29.589 29.460 0.113 0.000 1.552 64 W HN 0.559 nan 8.180 nan 0.000 0.337 65 D N 2.318 122.885 120.400 0.277 0.000 2.422 65 D HA -0.057 4.583 4.640 0.000 0.000 0.263 65 D C 0.774 177.129 176.300 0.092 0.000 1.334 65 D CA 0.708 54.821 54.000 0.189 0.000 1.105 65 D CB 0.535 41.499 40.800 0.274 0.000 1.107 65 D HN 0.040 nan 8.370 nan 0.000 0.522 66 T N 1.299 115.879 114.554 0.043 0.000 2.652 66 T HA 0.501 4.851 4.350 0.000 0.000 0.319 66 T C -0.279 174.458 174.700 0.062 0.000 1.029 66 T CA -0.317 61.766 62.100 -0.028 0.000 0.990 66 T CB 0.629 69.498 68.868 0.002 0.000 1.098 66 T HN 0.415 nan 8.240 nan 0.000 0.520 67 A N -0.530 122.355 122.820 0.109 0.000 2.380 67 A HA 0.701 5.021 4.320 0.000 0.000 0.315 67 A C 0.861 178.589 177.584 0.240 0.000 1.101 67 A CA -0.151 51.992 52.037 0.177 0.000 0.771 67 A CB 1.489 20.637 19.000 0.246 0.000 1.287 67 A HN 0.894 nan 8.150 nan 0.000 0.436 68 G N -0.622 108.322 108.800 0.239 0.000 2.781 68 G HA2 0.252 4.212 3.960 0.000 0.000 0.208 68 G HA3 0.252 4.212 3.960 0.000 0.000 0.208 68 G C 0.413 175.483 174.900 0.283 0.000 1.099 68 G CA 0.104 45.402 45.100 0.330 0.000 0.776 68 G HN 0.536 nan 8.290 nan 0.000 0.532 69 Q N 0.560 120.502 119.800 0.236 0.000 2.249 69 Q HA 0.265 4.605 4.340 0.000 0.000 0.226 69 Q C 0.042 176.145 176.000 0.171 0.000 0.983 69 Q CA -0.349 55.571 55.803 0.195 0.000 0.930 69 Q CB 0.850 29.702 28.738 0.189 0.000 1.193 69 Q HN 0.054 nan 8.270 nan 0.000 0.508 70 E N 1.105 121.383 120.200 0.131 0.000 2.379 70 E HA -0.016 4.334 4.350 0.000 0.000 0.209 70 E C 0.390 177.066 176.600 0.126 0.000 1.284 70 E CA 0.076 56.546 56.400 0.116 0.000 1.333 70 E CB 0.143 29.890 29.700 0.078 0.000 1.307 70 E HN 0.289 nan 8.360 nan 0.000 0.441 71 K N -0.839 119.654 120.400 0.156 0.000 2.166 71 K HA 0.097 4.417 4.320 0.000 0.000 0.201 71 K C 1.215 177.935 176.600 0.201 0.000 1.052 71 K CA 0.489 56.856 56.287 0.134 0.000 0.969 71 K CB 0.356 32.931 32.500 0.125 0.000 0.761 71 K HN 0.221 nan 8.250 nan 0.000 0.459 72 F N -0.084 119.910 119.950 0.074 0.000 2.880 72 F HA 0.190 4.717 4.527 -0.000 0.000 0.328 72 F C 1.127 176.981 175.800 0.090 0.000 1.146 72 F CA -0.358 57.690 58.000 0.081 0.000 1.135 72 F CB 1.002 40.056 39.000 0.090 0.000 1.151 72 F HN 0.003 nan 8.300 nan 0.000 0.523 73 G N 0.536 109.481 108.800 0.242 0.000 2.615 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.213 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.213 73 G C 1.487 176.428 174.900 0.069 0.000 1.135 73 G CA 0.951 46.122 45.100 0.119 0.000 0.772 73 G HN 0.507 nan 8.290 nan 0.000 0.542 74 G N -0.015 108.862 108.800 0.128 0.000 2.471 74 G HA2 0.073 4.033 3.960 0.000 0.000 0.211 74 G HA3 0.073 4.033 3.960 0.000 0.000 0.211 74 G C 0.746 175.637 174.900 -0.015 0.000 1.194 74 G CA -0.359 44.791 45.100 0.083 0.000 0.816 74 G HN 0.369 nan 8.290 nan 0.000 0.545 75 L N 2.869 124.020 121.223 -0.119 0.000 2.404 75 L HA 0.264 4.604 4.340 0.000 0.000 0.277 75 L C 1.902 178.639 176.870 -0.223 0.000 1.184 75 L CA -0.518 54.136 54.840 -0.311 0.000 1.013 75 L CB 0.316 41.972 42.059 -0.671 0.000 1.318 75 L HN 0.397 nan 8.230 nan 0.000 0.435 76 R N 1.941 122.347 120.500 -0.156 0.000 2.150 76 R HA 0.040 4.380 4.340 0.000 0.000 0.197 76 R C 0.443 176.593 176.300 -0.250 0.000 1.084 76 R CA 0.163 56.162 56.100 -0.168 0.000 0.998 76 R CB -0.431 29.748 30.300 -0.202 0.000 0.737 76 R HN 0.370 nan 8.270 nan 0.000 0.503 77 D N -0.408 119.731 120.400 -0.434 0.000 2.080 77 D HA 0.104 4.744 4.640 0.000 0.000 0.267 77 D C 1.315 177.448 176.300 -0.278 0.000 1.165 77 D CA 1.100 54.724 54.000 -0.626 0.000 0.982 77 D CB -0.519 40.048 40.800 -0.388 0.000 1.172 77 D HN 0.642 nan 8.370 nan 0.000 0.503 78 G N -0.863 107.830 108.800 -0.179 0.000 2.417 78 G HA2 -0.347 3.613 3.960 0.000 0.000 0.233 78 G HA3 -0.347 3.613 3.960 0.000 0.000 0.233 78 G C 1.040 175.875 174.900 -0.107 0.000 1.103 78 G CA 0.743 45.699 45.100 -0.239 0.000 0.647 78 G HN 0.404 nan 8.290 nan 0.000 0.512 79 Y N -0.281 120.124 120.300 0.175 0.000 2.436 79 Y HA 0.344 4.894 4.550 -0.000 0.000 0.288 79 Y C 2.551 178.918 175.900 0.778 0.000 1.112 79 Y CA 0.750 59.135 58.100 0.476 0.000 1.220 79 Y CB -0.719 37.893 38.460 0.253 0.000 1.073 79 Y HN 0.422 nan 8.280 nan 0.000 0.552 80 Y N 0.540 121.138 120.300 0.497 0.000 2.569 80 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 80 Y C 0.676 176.727 175.900 0.252 0.000 1.144 80 Y CA -0.537 57.765 58.100 0.337 0.000 1.321 80 Y CB -0.118 38.494 38.460 0.254 0.000 0.982 80 Y HN -0.029 nan 8.280 nan 0.000 0.558 81 I N 2.035 122.851 120.570 0.410 0.000 2.752 81 I HA -0.160 4.010 4.170 0.000 0.000 0.287 81 I C 0.950 177.205 176.117 0.230 0.000 1.188 81 I CA -0.217 61.234 61.300 0.252 0.000 1.427 81 I CB 0.147 38.258 38.000 0.185 0.000 1.365 81 I HN 0.414 nan 8.210 nan 0.000 0.585 82 Q N 2.188 122.080 119.800 0.152 0.000 2.358 82 Q HA -0.197 4.143 4.340 0.000 0.000 0.318 82 Q C -0.339 175.715 176.000 0.090 0.000 1.243 82 Q CA 1.344 57.211 55.803 0.105 0.000 0.949 82 Q CB -2.195 26.593 28.738 0.082 0.000 1.224 82 Q HN 0.636 nan 8.270 nan 0.000 0.473 83 A N 0.130 123.024 122.820 0.124 0.000 2.316 83 A HA 0.474 4.794 4.320 0.000 0.000 0.284 83 A C 0.713 178.348 177.584 0.085 0.000 1.115 83 A CA -0.158 51.934 52.037 0.092 0.000 0.812 83 A CB 0.694 19.781 19.000 0.146 0.000 1.064 83 A HN 0.475 nan 8.150 nan 0.000 0.489 84 Q N -0.495 119.357 119.800 0.088 0.000 2.350 84 Q HA 0.214 4.554 4.340 0.000 0.000 0.225 84 Q C -0.187 175.885 176.000 0.119 0.000 0.878 84 Q CA 0.637 56.520 55.803 0.133 0.000 0.935 84 Q CB 0.512 29.398 28.738 0.247 0.000 1.099 84 Q HN 0.943 nan 8.270 nan 0.000 0.527 85 C N -2.359 117.007 119.300 0.109 0.000 3.302 85 C HA 0.901 5.361 4.460 0.000 0.000 0.347 85 C C -1.193 173.832 174.990 0.059 0.000 1.218 85 C CA -1.366 57.709 59.018 0.096 0.000 1.234 85 C CB 0.818 28.628 27.740 0.116 0.000 1.551 85 C HN 0.185 nan 8.230 nan 0.000 0.501 86 A N 1.674 124.517 122.820 0.038 0.000 2.454 86 A HA 0.922 5.242 4.320 0.000 0.000 0.302 86 A C -1.228 176.330 177.584 -0.042 0.000 1.079 86 A CA -0.618 51.410 52.037 -0.015 0.000 0.731 86 A CB 1.151 20.136 19.000 -0.024 0.000 1.299 86 A HN 1.055 nan 8.150 nan 0.000 0.413 87 I N 2.970 123.492 120.570 -0.080 0.000 2.420 87 I HA 0.300 4.470 4.170 0.000 0.000 0.282 87 I C -0.467 175.597 176.117 -0.089 0.000 1.019 87 I CA -0.073 61.167 61.300 -0.098 0.000 1.130 87 I CB 0.923 38.846 38.000 -0.128 0.000 1.262 87 I HN 0.554 nan 8.210 nan 0.000 0.454 91 D N 0.569 121.111 120.400 0.237 0.000 2.688 91 D HA 0.369 5.009 4.640 0.000 0.000 0.210 91 D C 0.522 176.934 176.300 0.187 0.000 1.333 91 D CA -0.097 53.941 54.000 0.063 0.000 0.920 91 D CB 2.406 43.272 40.800 0.109 0.000 1.554 91 D HN 0.623 nan 8.370 nan 0.000 0.579 92 V N 1.868 121.793 119.914 0.018 0.000 2.720 92 V HA -0.089 4.031 4.120 0.000 0.000 0.256 92 V C 1.960 178.107 176.094 0.088 0.000 1.082 92 V CA 1.948 64.306 62.300 0.097 0.000 1.101 92 V CB -1.433 30.401 31.823 0.018 0.000 0.693 92 V HN 0.726 nan 8.190 nan 0.000 0.479 93 T N -2.802 111.793 114.554 0.069 0.000 3.235 93 T HA 0.237 4.587 4.350 0.000 0.000 0.251 93 T C 0.526 175.275 174.700 0.082 0.000 1.060 93 T CA 0.547 62.684 62.100 0.062 0.000 0.949 93 T CB -0.176 68.720 68.868 0.046 0.000 1.020 93 T HN 0.417 nan 8.240 nan 0.000 0.564 94 S N 0.291 116.061 115.700 0.116 0.000 2.779 94 S HA 0.419 4.889 4.470 0.000 0.000 0.293 94 S C 1.077 175.754 174.600 0.128 0.000 1.150 94 S CA -0.921 57.351 58.200 0.121 0.000 1.057 94 S CB 0.777 64.061 63.200 0.140 0.000 1.021 94 S HN 0.188 nan 8.310 nan 0.000 0.485 95 R N 2.405 122.961 120.500 0.092 0.000 2.096 95 R HA -0.087 4.253 4.340 0.000 0.000 0.240 95 R C 1.932 178.285 176.300 0.087 0.000 1.139 95 R CA 1.538 57.686 56.100 0.080 0.000 0.952 95 R CB -1.520 28.814 30.300 0.057 0.000 0.854 95 R HN 0.577 nan 8.270 nan 0.000 0.436 96 V N 0.800 120.765 119.914 0.084 0.000 2.262 96 V HA -0.265 3.855 4.120 0.000 0.000 0.192 96 V C 1.978 178.124 176.094 0.085 0.000 0.934 96 V CA 3.337 65.681 62.300 0.073 0.000 1.098 96 V CB -0.928 30.942 31.823 0.079 0.000 0.691 96 V HN 0.759 nan 8.190 nan 0.000 0.468 97 T N -1.113 113.510 114.554 0.115 0.000 9.025 97 T HA -0.534 3.816 4.350 0.000 0.000 0.320 97 T C 1.498 176.198 174.700 0.000 0.000 1.503 97 T CA 3.157 65.337 62.100 0.135 0.000 1.991 97 T CB -2.053 66.955 68.868 0.234 0.000 2.352 97 T HN 0.959 nan 8.240 nan 0.000 0.878 98 Y N 3.283 123.435 120.300 -0.247 0.000 2.483 98 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 98 Y C 2.375 178.037 175.900 -0.396 0.000 1.143 98 Y CA 1.484 59.186 58.100 -0.662 0.000 1.289 98 Y CB -0.228 37.809 38.460 -0.705 0.000 0.983 98 Y HN 0.490 nan 8.280 nan 0.000 0.556 99 K N -0.739 119.526 120.400 -0.225 0.000 2.141 99 K HA -0.024 4.296 4.320 0.000 0.000 0.202 99 K C 1.209 177.705 176.600 -0.175 0.000 1.045 99 K CA 0.782 56.934 56.287 -0.225 0.000 0.971 99 K CB -0.090 32.364 32.500 -0.076 0.000 0.795 99 K HN 0.004 nan 8.250 nan 0.000 0.459 100 N N 0.928 119.601 118.700 -0.044 0.000 2.542 100 N HA -0.019 4.721 4.740 0.000 0.000 0.234 100 N C 0.412 176.051 175.510 0.216 0.000 1.257 100 N CA 0.111 53.201 53.050 0.067 0.000 0.883 100 N CB 0.160 38.738 38.487 0.151 0.000 1.197 100 N HN -0.073 nan 8.380 nan 0.000 0.488 101 V N 0.491 120.396 119.914 -0.015 0.000 2.602 101 V HA 0.164 4.284 4.120 0.000 0.000 0.235 101 V C -1.091 175.048 176.094 0.075 0.000 1.087 101 V CA 0.369 62.701 62.300 0.052 0.000 1.117 101 V CB -0.317 31.256 31.823 -0.417 0.000 0.820 101 V HN 0.183 nan 8.190 nan 0.000 0.490 102 P HA -0.158 nan 4.420 nan 0.000 0.225 102 P C 0.842 178.178 177.300 0.060 0.000 1.141 102 P CA 1.500 64.485 63.100 -0.192 0.000 0.774 102 P CB -0.354 31.128 31.700 -0.363 0.000 0.760 103 N N -2.915 115.801 118.700 0.027 0.000 2.463 103 N HA -0.063 4.677 4.740 0.000 0.000 0.181 103 N C 0.846 176.306 175.510 -0.083 0.000 1.078 103 N CA 0.301 53.300 53.050 -0.085 0.000 0.902 103 N CB -0.084 38.262 38.487 -0.235 0.000 0.970 103 N HN 0.293 nan 8.380 nan 0.000 0.451 104 W N -0.475 120.884 121.300 0.098 0.000 2.640 104 W HA 0.152 4.812 4.660 0.000 0.000 0.271 104 W C 2.084 178.750 176.519 0.245 0.000 1.218 104 W CA 0.006 57.454 57.345 0.173 0.000 1.382 104 W CB -0.784 28.763 29.460 0.144 0.000 1.067 104 W HN 0.143 nan 8.180 nan 0.000 0.590 105 H N 1.748 121.055 119.070 0.396 0.000 2.353 105 H HA -0.245 4.311 4.556 -0.000 0.000 0.298 105 H C 2.286 177.759 175.328 0.241 0.000 1.103 105 H CA 2.170 58.412 56.048 0.323 0.000 1.293 105 H CB 0.310 30.342 29.762 0.449 0.000 1.372 105 H HN 0.152 nan 8.280 nan 0.000 0.501 106 R N 0.446 121.046 120.500 0.167 0.000 2.056 106 R HA -0.095 4.245 4.340 0.000 0.000 0.227 106 R C 1.618 177.977 176.300 0.099 0.000 1.149 106 R CA 1.728 57.843 56.100 0.026 0.000 0.937 106 R CB -0.741 29.565 30.300 0.009 0.000 0.835 106 R HN 0.115 nan 8.270 nan 0.000 0.430 107 D N -0.492 119.984 120.400 0.127 0.000 2.413 107 D HA -0.025 4.615 4.640 0.000 0.000 0.262 107 D C 0.631 177.165 176.300 0.391 0.000 1.254 107 D CA 0.326 54.411 54.000 0.142 0.000 0.942 107 D CB 0.237 41.052 40.800 0.025 0.000 0.937 107 D HN 0.337 nan 8.370 nan 0.000 0.508 108 L N -1.865 119.589 121.223 0.385 0.000 2.658 108 L HA 0.160 4.500 4.340 0.000 0.000 0.201 108 L C 1.614 178.651 176.870 0.278 0.000 1.050 108 L CA 0.086 55.202 54.840 0.461 0.000 0.893 108 L CB -0.069 42.169 42.059 0.298 0.000 1.503 108 L HN -0.132 nan 8.230 nan 0.000 0.485 109 V N 1.403 121.422 119.914 0.177 0.000 2.867 109 V HA -0.146 3.974 4.120 0.000 0.000 0.260 109 V C 2.655 178.799 176.094 0.084 0.000 1.099 109 V CA 1.131 63.489 62.300 0.096 0.000 1.122 109 V CB -0.941 30.855 31.823 -0.045 0.000 0.708 109 V HN 0.345 nan 8.190 nan 0.000 0.490 110 R N 0.127 120.686 120.500 0.098 0.000 2.075 110 R HA -0.091 4.249 4.340 0.000 0.000 0.230 110 R C 2.010 178.367 176.300 0.096 0.000 1.140 110 R CA 1.526 57.670 56.100 0.074 0.000 0.928 110 R CB -1.192 29.146 30.300 0.063 0.000 0.834 110 R HN 0.440 nan 8.270 nan 0.000 0.429 111 V N 1.167 121.171 119.914 0.150 0.000 2.277 111 V HA -0.157 3.963 4.120 0.000 0.000 0.203 111 V C 1.401 177.587 176.094 0.153 0.000 0.984 111 V CA 0.598 62.994 62.300 0.160 0.000 1.076 111 V CB -0.696 31.273 31.823 0.245 0.000 0.681 111 V HN 0.299 nan 8.190 nan 0.000 0.468 112 C N 1.837 121.254 119.300 0.194 0.000 2.409 112 C HA -0.023 4.437 4.460 0.000 0.000 0.398 112 C C 1.860 176.923 174.990 0.122 0.000 1.507 112 C CA 0.496 59.603 59.018 0.149 0.000 1.460 112 C CB -1.618 26.213 27.740 0.152 0.000 2.472 112 C HN 0.767 nan 8.230 nan 0.000 0.614 113 E N 2.123 122.380 120.200 0.095 0.000 2.479 113 E HA -0.012 4.338 4.350 0.000 0.000 0.193 113 E C 1.217 177.862 176.600 0.075 0.000 1.049 113 E CA 0.463 56.909 56.400 0.077 0.000 0.870 113 E CB 0.108 29.843 29.700 0.058 0.000 0.944 113 E HN 0.958 nan 8.360 nan 0.000 0.492 114 N N 0.229 118.979 118.700 0.084 0.000 2.066 114 N HA 0.002 4.742 4.740 0.000 0.000 0.223 114 N C 0.308 175.873 175.510 0.091 0.000 1.403 114 N CA -0.109 52.991 53.050 0.084 0.000 0.766 114 N CB -0.720 37.805 38.487 0.064 0.000 1.207 114 N HN 0.040 nan 8.380 nan 0.000 0.545 115 I N -0.609 120.020 120.570 0.100 0.000 3.161 115 I HA 0.365 4.535 4.170 0.000 0.000 0.284 115 I C -2.434 173.754 176.117 0.117 0.000 1.252 115 I CA -1.304 60.055 61.300 0.098 0.000 1.374 115 I CB -0.323 37.737 38.000 0.101 0.000 1.359 115 I HN -0.213 nan 8.210 nan 0.000 0.606 116 P HA 0.464 nan 4.420 nan 0.000 0.284 116 P C -0.967 176.470 177.300 0.228 0.000 1.253 116 P CA -0.116 63.112 63.100 0.213 0.000 0.800 116 P CB 0.889 32.676 31.700 0.146 0.000 0.961 117 I N 1.364 122.063 120.570 0.215 0.000 2.582 117 I HA 0.479 4.649 4.170 0.000 0.000 0.292 117 I C -0.734 175.351 176.117 -0.053 0.000 1.066 117 I CA -1.232 60.114 61.300 0.077 0.000 1.053 117 I CB 2.391 40.403 38.000 0.020 0.000 1.241 117 I HN -0.074 nan 8.210 nan 0.000 0.421 118 V N 5.765 125.628 119.914 -0.085 0.000 2.448 118 V HA 0.360 4.480 4.120 0.000 0.000 0.295 118 V C -0.456 175.564 176.094 -0.122 0.000 1.025 118 V CA -0.641 61.531 62.300 -0.213 0.000 0.859 118 V CB 2.089 33.819 31.823 -0.155 0.000 0.988 118 V HN 0.461 nan 8.190 nan 0.000 0.431 119 L N 6.267 127.436 121.223 -0.090 0.000 2.264 119 L HA 0.564 4.904 4.340 0.000 0.000 0.289 119 L C -0.428 176.511 176.870 0.115 0.000 1.044 119 L CA 0.354 55.264 54.840 0.117 0.000 0.807 119 L CB 0.707 42.936 42.059 0.283 0.000 1.192 119 L HN 0.753 nan 8.230 nan 0.000 0.425 120 C N 4.274 123.596 119.300 0.036 0.000 2.301 120 C HA 0.669 5.129 4.460 0.000 0.000 0.323 120 C C 0.826 175.551 174.990 -0.443 0.000 1.265 120 C CA -0.979 57.908 59.018 -0.219 0.000 1.503 120 C CB 0.497 28.028 27.740 -0.347 0.000 2.195 120 C HN 0.992 nan 8.230 nan 0.000 0.477 121 G N 3.263 111.789 108.800 -0.457 0.000 2.391 121 G HA2 0.335 4.295 3.960 0.000 0.000 0.305 121 G HA3 0.335 4.295 3.960 0.000 0.000 0.305 121 G C -0.295 174.263 174.900 -0.569 0.000 1.072 121 G CA 0.096 44.579 45.100 -1.028 0.000 1.016 121 G HN 0.753 nan 8.290 nan 0.000 0.418 122 N N 1.280 119.641 118.700 -0.565 0.000 2.476 122 N HA 0.306 5.046 4.740 0.000 0.000 0.276 122 N C 0.703 176.101 175.510 -0.187 0.000 1.204 122 N CA -0.588 52.269 53.050 -0.322 0.000 0.974 122 N CB 0.576 38.881 38.487 -0.303 0.000 1.204 122 N HN 0.491 nan 8.380 nan 0.000 0.543 123 K N -0.800 119.538 120.400 -0.102 0.000 3.291 123 K HA -0.124 4.196 4.320 0.000 0.000 0.290 123 K C 0.563 177.140 176.600 -0.038 0.000 1.235 123 K CA 0.735 56.994 56.287 -0.048 0.000 0.848 123 K CB -2.274 30.211 32.500 -0.026 0.000 1.295 123 K HN 0.436 nan 8.250 nan 0.000 0.497 124 V N -1.170 118.727 119.914 -0.028 0.000 3.541 124 V HA -0.106 4.014 4.120 0.000 0.000 0.272 124 V C 1.538 177.619 176.094 -0.022 0.000 1.215 124 V CA 1.683 63.980 62.300 -0.005 0.000 1.176 124 V CB -0.330 31.522 31.823 0.049 0.000 0.854 124 V HN 0.368 nan 8.190 nan 0.000 0.496 125 D N 0.156 120.534 120.400 -0.037 0.000 2.319 125 D HA 0.093 4.733 4.640 0.000 0.000 0.230 125 D C 0.479 176.741 176.300 -0.063 0.000 1.094 125 D CA -0.123 53.837 54.000 -0.067 0.000 0.856 125 D CB 0.157 40.900 40.800 -0.095 0.000 0.915 125 D HN 0.557 nan 8.370 nan 0.000 0.517 126 I N 0.770 121.315 120.570 -0.042 0.000 2.404 126 I HA 0.122 4.292 4.170 0.000 0.000 0.293 126 I C 1.413 177.515 176.117 -0.024 0.000 0.992 126 I CA -0.879 60.403 61.300 -0.030 0.000 1.149 126 I CB 2.445 40.437 38.000 -0.013 0.000 1.315 126 I HN -0.289 nan 8.210 nan 0.000 0.446 127 K N 2.422 122.808 120.400 -0.024 0.000 2.097 127 K HA -0.149 4.171 4.320 0.000 0.000 0.206 127 K C 0.719 177.312 176.600 -0.010 0.000 1.049 127 K CA 1.255 57.530 56.287 -0.020 0.000 0.933 127 K CB 0.135 32.623 32.500 -0.020 0.000 0.717 127 K HN 0.482 nan 8.250 nan 0.000 0.442 128 D N 1.337 121.735 120.400 -0.003 0.000 2.767 128 D HA -0.036 4.604 4.640 0.000 0.000 0.231 128 D C -0.716 175.590 176.300 0.010 0.000 1.105 128 D CA 0.110 54.113 54.000 0.005 0.000 1.024 128 D CB -0.271 40.535 40.800 0.011 0.000 1.123 128 D HN 0.069 nan 8.370 nan 0.000 0.470 129 R N 2.162 122.666 120.500 0.005 0.000 2.351 129 R HA 0.005 4.345 4.340 0.000 0.000 0.321 129 R C 1.327 177.637 176.300 0.016 0.000 1.182 129 R CA -0.355 55.751 56.100 0.011 0.000 1.011 129 R CB 0.323 30.626 30.300 0.004 0.000 1.048 129 R HN -0.071 nan 8.270 nan 0.000 0.490 130 K N 2.367 122.784 120.400 0.029 0.000 2.002 130 K HA -0.048 4.272 4.320 0.000 0.000 0.209 130 K C 0.536 177.151 176.600 0.025 0.000 1.048 130 K CA 1.112 57.419 56.287 0.032 0.000 0.930 130 K CB 0.000 32.530 32.500 0.050 0.000 0.714 130 K HN 0.319 nan 8.250 nan 0.000 0.438 131 V N 3.880 123.814 119.914 0.035 0.000 2.313 131 V HA 0.055 4.175 4.120 0.000 0.000 0.252 131 V C 0.612 176.679 176.094 -0.044 0.000 1.112 131 V CA -0.677 61.617 62.300 -0.011 0.000 0.984 131 V CB 0.427 32.263 31.823 0.022 0.000 1.157 131 V HN 0.124 nan 8.190 nan 0.000 0.493 132 K N 3.147 123.517 120.400 -0.050 0.000 2.469 132 K HA 0.173 4.493 4.320 0.000 0.000 0.274 132 K C 1.408 177.956 176.600 -0.086 0.000 0.983 132 K CA 0.712 56.971 56.287 -0.045 0.000 0.974 132 K CB 1.311 33.792 32.500 -0.032 0.000 0.913 132 K HN 0.560 nan 8.250 nan 0.000 0.493 133 A N 4.878 127.666 122.820 -0.055 0.000 1.892 133 A HA -0.212 4.108 4.320 0.000 0.000 0.218 133 A C 2.036 179.564 177.584 -0.094 0.000 1.188 133 A CA 2.250 54.243 52.037 -0.073 0.000 0.631 133 A CB -0.454 18.547 19.000 0.002 0.000 0.822 133 A HN 0.918 nan 8.150 nan 0.000 0.447 134 K N -0.038 120.331 120.400 -0.051 0.000 2.362 134 K HA -0.122 4.198 4.320 0.000 0.000 0.202 134 K C 1.279 177.847 176.600 -0.053 0.000 1.045 134 K CA 1.451 57.716 56.287 -0.036 0.000 0.936 134 K CB -0.155 32.333 32.500 -0.020 0.000 0.747 134 K HN 0.476 nan 8.250 nan 0.000 0.467 135 S N 0.243 115.880 115.700 -0.104 0.000 2.575 135 S HA 0.169 4.639 4.470 0.000 0.000 0.215 135 S C 0.373 174.853 174.600 -0.200 0.000 0.966 135 S CA -0.012 58.118 58.200 -0.117 0.000 0.911 135 S CB 0.153 63.272 63.200 -0.136 0.000 0.780 135 S HN 0.199 nan 8.310 nan 0.000 0.514 136 I N 1.972 122.394 120.570 -0.247 0.000 2.310 136 I HA 0.241 4.411 4.170 0.000 0.000 0.287 136 I C 0.237 176.434 176.117 0.133 0.000 1.073 136 I CA -0.193 60.981 61.300 -0.210 0.000 1.216 136 I CB 1.249 38.953 38.000 -0.492 0.000 1.415 136 I HN -0.052 nan 8.210 nan 0.000 0.480 137 V N 5.262 125.304 119.914 0.213 0.000 3.548 137 V HA -0.035 4.085 4.120 0.000 0.000 0.279 137 V C 1.503 177.590 176.094 -0.011 0.000 1.446 137 V CA -0.002 62.307 62.300 0.015 0.000 1.023 137 V CB -0.134 31.697 31.823 0.013 0.000 0.820 137 V HN 0.627 nan 8.190 nan 0.000 0.438 138 F N 3.439 123.413 119.950 0.039 0.000 2.052 138 F HA -0.354 4.173 4.527 0.000 0.000 0.297 138 F C 2.867 178.608 175.800 -0.099 0.000 1.166 138 F CA 2.698 60.683 58.000 -0.025 0.000 1.218 138 F CB -1.094 37.889 39.000 -0.030 0.000 0.943 138 F HN 0.542 nan 8.300 nan 0.000 0.521 139 H N 0.174 119.174 119.070 -0.117 0.000 2.368 139 H HA -0.296 4.260 4.556 0.000 0.000 0.292 139 H C 2.218 177.428 175.328 -0.195 0.000 1.117 139 H CA 1.984 57.881 56.048 -0.252 0.000 1.231 139 H CB -1.303 28.392 29.762 -0.110 0.000 1.359 139 H HN 0.334 nan 8.280 nan 0.000 0.490 140 R N 1.434 121.373 120.500 -0.936 0.000 2.120 140 R HA -0.103 4.237 4.340 0.000 0.000 0.234 140 R C 2.362 178.496 176.300 -0.277 0.000 1.123 140 R CA 1.933 57.713 56.100 -0.532 0.000 0.975 140 R CB -0.079 29.927 30.300 -0.491 0.000 0.866 140 R HN 0.343 nan 8.270 nan 0.000 0.446 141 K N 0.224 120.469 120.400 -0.259 0.000 2.057 141 K HA 0.072 4.392 4.320 0.000 0.000 0.209 141 K C 0.961 177.454 176.600 -0.178 0.000 1.028 141 K CA 1.199 57.390 56.287 -0.160 0.000 0.950 141 K CB 0.070 32.521 32.500 -0.081 0.000 0.784 141 K HN -0.157 nan 8.250 nan 0.000 0.448 142 K N 1.970 122.187 120.400 -0.303 0.000 2.665 142 K HA -0.021 4.299 4.320 0.000 0.000 0.196 142 K C -0.395 176.062 176.600 -0.239 0.000 1.021 142 K CA 0.189 56.321 56.287 -0.258 0.000 1.066 142 K CB -1.293 30.938 32.500 -0.448 0.000 0.849 142 K HN 0.339 nan 8.250 nan 0.000 0.500 143 N N 1.077 119.647 118.700 -0.218 0.000 2.652 143 N HA -0.204 4.536 4.740 0.000 0.000 0.281 143 N C -0.703 174.721 175.510 -0.144 0.000 1.084 143 N CA 0.515 53.478 53.050 -0.144 0.000 0.775 143 N CB -0.818 37.633 38.487 -0.060 0.000 0.923 143 N HN 0.227 nan 8.380 nan 0.000 0.558 144 L N -0.591 120.509 121.223 -0.205 0.000 2.670 144 L HA 0.576 4.916 4.340 0.000 0.000 0.251 144 L C 0.449 177.138 176.870 -0.303 0.000 1.548 144 L CA -0.910 53.788 54.840 -0.235 0.000 1.643 144 L CB 0.575 42.460 42.059 -0.290 0.000 2.174 144 L HN 0.137 nan 8.230 nan 0.000 0.585 145 Q N 0.065 119.557 119.800 -0.514 0.000 2.323 145 Q HA 0.345 4.685 4.340 0.000 0.000 0.271 145 Q C -1.930 173.688 176.000 -0.638 0.000 1.048 145 Q CA -0.482 54.850 55.803 -0.784 0.000 0.792 145 Q CB 2.710 30.420 28.738 -1.713 0.000 1.280 145 Q HN 0.346 nan 8.270 nan 0.000 0.441 146 Y N 2.472 122.301 120.300 -0.786 0.000 2.457 146 Y HA 0.524 5.074 4.550 0.000 0.000 0.333 146 Y C -1.571 173.818 175.900 -0.852 0.000 1.119 146 Y CA -0.736 56.934 58.100 -0.716 0.000 1.143 146 Y CB 1.139 39.079 38.460 -0.867 0.000 1.230 146 Y HN 0.589 nan 8.280 nan 0.000 0.469 147 Y N 3.538 122.863 120.300 -1.624 0.000 2.323 147 Y HA 0.149 4.699 4.550 0.000 0.000 0.322 147 Y C -0.674 174.520 175.900 -1.177 0.000 1.133 147 Y CA -1.331 56.095 58.100 -1.123 0.000 1.093 147 Y CB 1.290 39.371 38.460 -0.631 0.000 1.203 147 Y HN 0.558 nan 8.280 nan 0.000 0.427 148 D N 4.984 125.039 120.400 -0.575 0.000 2.389 148 D HA 0.410 5.050 4.640 0.000 0.000 0.247 148 D C -0.220 175.921 176.300 -0.264 0.000 1.128 148 D CA 0.827 54.690 54.000 -0.228 0.000 0.884 148 D CB 1.259 42.122 40.800 0.105 0.000 1.194 148 D HN 0.614 nan 8.370 nan 0.000 0.441 149 I N -1.738 118.709 120.570 -0.205 0.000 3.263 149 I HA 0.508 4.678 4.170 0.000 0.000 0.314 149 I C -1.326 174.757 176.117 -0.058 0.000 1.269 149 I CA -0.728 60.451 61.300 -0.202 0.000 0.942 149 I CB 2.481 40.297 38.000 -0.305 0.000 1.305 149 I HN 0.183 nan 8.210 nan 0.000 0.474 150 S N 1.877 117.584 115.700 0.012 0.000 2.609 150 S HA 0.647 5.117 4.470 0.000 0.000 0.250 150 S C 0.390 175.055 174.600 0.109 0.000 1.112 150 S CA 0.058 58.281 58.200 0.038 0.000 1.102 150 S CB 1.265 64.497 63.200 0.053 0.000 1.124 150 S HN 1.122 nan 8.310 nan 0.000 0.460 151 A N 4.235 127.151 122.820 0.159 0.000 2.070 151 A HA -0.037 4.283 4.320 0.000 0.000 0.220 151 A C 1.973 179.739 177.584 0.304 0.000 1.159 151 A CA 1.910 54.166 52.037 0.366 0.000 0.656 151 A CB -0.433 18.807 19.000 0.400 0.000 0.800 151 A HN 0.713 nan 8.150 nan 0.000 0.453 152 K N 0.988 121.432 120.400 0.072 0.000 1.984 152 K HA -0.107 4.213 4.320 0.000 0.000 0.209 152 K C 2.075 178.524 176.600 -0.251 0.000 1.046 152 K CA 2.372 58.441 56.287 -0.364 0.000 0.934 152 K CB -0.403 31.780 32.500 -0.528 0.000 0.717 152 K HN 0.497 nan 8.250 nan 0.000 0.438 153 S N -1.429 114.186 115.700 -0.141 0.000 2.502 153 S HA 0.188 4.658 4.470 0.000 0.000 0.215 153 S C 0.171 174.691 174.600 -0.133 0.000 1.009 153 S CA 0.277 58.401 58.200 -0.126 0.000 0.908 153 S CB 0.012 63.148 63.200 -0.106 0.000 0.801 153 S HN 0.448 nan 8.310 nan 0.000 0.505 154 N N -0.836 117.796 118.700 -0.113 0.000 3.041 154 N HA -0.169 4.571 4.740 0.000 0.000 0.238 154 N C -0.894 174.548 175.510 -0.113 0.000 1.005 154 N CA 0.655 53.493 53.050 -0.354 0.000 0.919 154 N CB -2.107 35.953 38.487 -0.712 0.000 1.104 154 N HN 0.634 nan 8.380 nan 0.000 0.551 155 Y N 2.406 122.653 120.300 -0.088 0.000 2.637 155 Y HA 0.275 4.825 4.550 0.000 0.000 0.350 155 Y C 0.876 176.777 175.900 0.002 0.000 1.069 155 Y CA -0.127 57.940 58.100 -0.054 0.000 1.397 155 Y CB -0.326 38.096 38.460 -0.064 0.000 1.163 155 Y HN 0.202 nan 8.280 nan 0.000 0.527 156 N N 4.138 122.612 118.700 -0.376 0.000 2.800 156 N HA -0.327 4.413 4.740 0.000 0.000 0.250 156 N C 0.519 176.002 175.510 -0.045 0.000 1.078 156 N CA 1.436 54.239 53.050 -0.412 0.000 0.804 156 N CB -2.066 35.933 38.487 -0.814 0.000 1.135 156 N HN 0.864 nan 8.380 nan 0.000 0.565 157 F N -0.216 119.713 119.950 -0.034 0.000 2.772 157 F HA 0.105 4.632 4.527 -0.000 0.000 0.301 157 F C 1.253 177.247 175.800 0.324 0.000 1.250 157 F CA 0.299 58.456 58.000 0.261 0.000 1.441 157 F CB 0.145 39.356 39.000 0.352 0.000 1.112 157 F HN 0.090 nan 8.300 nan 0.000 0.563 158 E N -0.007 120.359 120.200 0.275 0.000 2.444 158 E HA -0.022 4.328 4.350 0.000 0.000 0.209 158 E C 1.799 178.467 176.600 0.114 0.000 0.806 158 E CA -0.301 56.172 56.400 0.122 0.000 1.240 158 E CB 0.256 30.049 29.700 0.155 0.000 1.238 158 E HN 0.144 nan 8.360 nan 0.000 0.591 159 K N 0.864 121.180 120.400 -0.139 0.000 2.097 159 K HA -0.185 4.135 4.320 0.000 0.000 0.214 159 K C -0.961 175.486 176.600 -0.255 0.000 1.052 159 K CA 1.740 57.745 56.287 -0.470 0.000 0.932 159 K CB -1.447 30.226 32.500 -1.378 0.000 0.716 159 K HN 0.175 nan 8.250 nan 0.000 0.455 160 P HA -0.135 nan 4.420 nan 0.000 0.215 160 P C 1.397 178.701 177.300 0.006 0.000 1.157 160 P CA 1.309 64.435 63.100 0.043 0.000 0.868 160 P CB -0.123 31.559 31.700 -0.029 0.000 0.788 161 F N -1.265 118.641 119.950 -0.072 0.000 2.146 161 F HA -0.103 4.424 4.527 0.000 0.000 0.298 161 F C 2.264 178.059 175.800 -0.009 0.000 1.096 161 F CA 0.946 58.825 58.000 -0.202 0.000 1.275 161 F CB -1.529 37.105 39.000 -0.611 0.000 1.008 161 F HN -0.175 nan 8.300 nan 0.000 0.480 162 L N -0.893 120.397 121.223 0.111 0.000 2.042 162 L HA -0.216 4.124 4.340 0.000 0.000 0.210 162 L C 2.159 178.969 176.870 -0.100 0.000 1.076 162 L CA 1.729 56.390 54.840 -0.299 0.000 0.749 162 L CB -0.866 40.872 42.059 -0.536 0.000 0.893 162 L HN 0.321 nan 8.230 nan 0.000 0.432 163 W N -0.362 120.891 121.300 -0.077 0.000 2.388 163 W HA -0.154 4.507 4.660 0.000 0.000 0.294 163 W C 2.116 178.619 176.519 -0.027 0.000 1.212 163 W CA 1.717 59.054 57.345 -0.013 0.000 1.271 163 W CB -0.049 29.478 29.460 0.111 0.000 1.126 163 W HN 0.126 nan 8.180 nan 0.000 0.535 164 L N 0.060 121.355 121.223 0.118 0.000 2.044 164 L HA -0.136 4.204 4.340 0.000 0.000 0.205 164 L C 2.765 179.550 176.870 -0.141 0.000 1.075 164 L CA 1.311 56.150 54.840 -0.002 0.000 0.747 164 L CB -1.408 40.727 42.059 0.126 0.000 0.903 164 L HN 0.033 nan 8.230 nan 0.000 0.435 165 A N 0.226 123.038 122.820 -0.013 0.000 1.873 165 A HA -0.258 4.062 4.320 0.000 0.000 0.218 165 A C 2.353 179.811 177.584 -0.210 0.000 1.193 165 A CA 1.819 53.794 52.037 -0.102 0.000 0.629 165 A CB -0.623 18.423 19.000 0.077 0.000 0.826 165 A HN 0.312 nan 8.150 nan 0.000 0.447 166 R N -1.040 119.306 120.500 -0.257 0.000 2.127 166 R HA -0.157 4.183 4.340 0.000 0.000 0.238 166 R C 2.242 178.323 176.300 -0.366 0.000 1.134 166 R CA 1.734 57.657 56.100 -0.296 0.000 0.975 166 R CB -0.162 29.942 30.300 -0.326 0.000 0.865 166 R HN 0.480 nan 8.270 nan 0.000 0.447 167 K N 0.522 120.604 120.400 -0.531 0.000 2.076 167 K HA 0.002 4.322 4.320 0.000 0.000 0.204 167 K C 1.748 178.171 176.600 -0.294 0.000 1.051 167 K CA 0.773 56.745 56.287 -0.526 0.000 0.949 167 K CB 0.016 32.019 32.500 -0.829 0.000 0.726 167 K HN 0.015 nan 8.250 nan 0.000 0.443 168 L N 0.331 121.388 121.223 -0.276 0.000 1.913 168 L HA -0.132 4.208 4.340 0.000 0.000 0.217 168 L C 2.146 178.960 176.870 -0.093 0.000 1.086 168 L CA 1.469 56.198 54.840 -0.184 0.000 0.772 168 L CB -0.588 41.236 42.059 -0.392 0.000 0.887 168 L HN 0.115 nan 8.230 nan 0.000 0.432 169 I N 0.447 120.967 120.570 -0.084 0.000 2.597 169 I HA -0.229 3.941 4.170 0.000 0.000 0.262 169 I C 1.315 177.402 176.117 -0.049 0.000 1.194 169 I CA 0.980 62.263 61.300 -0.027 0.000 1.437 169 I CB -1.126 36.861 38.000 -0.021 0.000 1.096 169 I HN 0.695 nan 8.210 nan 0.000 0.451 170 G N 1.719 110.463 108.800 -0.093 0.000 2.295 170 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 170 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 170 G C -0.216 174.638 174.900 -0.076 0.000 1.055 170 G CA 0.432 45.479 45.100 -0.089 0.000 0.922 170 G HN 0.474 nan 8.290 nan 0.000 0.503 171 D N -0.403 119.943 120.400 -0.090 0.000 2.476 171 D HA 0.387 5.027 4.640 0.000 0.000 0.251 171 D C -0.763 175.484 176.300 -0.089 0.000 1.291 171 D CA -1.687 52.270 54.000 -0.070 0.000 0.939 171 D CB 1.785 42.556 40.800 -0.049 0.000 1.221 171 D HN 0.091 nan 8.370 nan 0.000 0.567 172 P HA -0.047 nan 4.420 nan 0.000 0.226 172 P C 0.536 177.797 177.300 -0.064 0.000 1.153 172 P CA 0.426 63.480 63.100 -0.076 0.000 0.777 172 P CB 0.596 32.265 31.700 -0.051 0.000 0.794 173 N N -0.042 118.627 118.700 -0.051 0.000 2.467 173 N HA 0.001 4.741 4.740 0.000 0.000 0.184 173 N C 0.846 176.328 175.510 -0.047 0.000 1.106 173 N CA -0.021 53.006 53.050 -0.039 0.000 0.892 173 N CB -0.085 38.388 38.487 -0.023 0.000 0.969 173 N HN 0.208 nan 8.380 nan 0.000 0.454 174 L N 2.585 123.768 121.223 -0.067 0.000 2.416 174 L HA 0.108 4.448 4.340 0.000 0.000 0.272 174 L C 0.189 176.980 176.870 -0.131 0.000 1.161 174 L CA 0.000 54.797 54.840 -0.072 0.000 0.845 174 L CB 0.174 42.188 42.059 -0.075 0.000 1.119 174 L HN 0.180 nan 8.230 nan 0.000 0.464 175 E N 3.216 123.355 120.200 -0.101 0.000 2.412 175 E HA 0.347 4.697 4.350 0.000 0.000 0.279 175 E C -1.471 175.126 176.600 -0.006 0.000 0.984 175 E CA -0.823 55.466 56.400 -0.185 0.000 0.788 175 E CB 0.669 30.305 29.700 -0.106 0.000 1.277 175 E HN 0.292 nan 8.360 nan 0.000 0.455 176 F N 0.852 120.823 119.950 0.034 0.000 2.399 176 F HA 0.224 4.751 4.527 -0.000 0.000 0.342 176 F C 0.793 176.638 175.800 0.075 0.000 1.106 176 F CA -1.317 56.727 58.000 0.074 0.000 1.196 176 F CB 1.314 40.367 39.000 0.090 0.000 1.163 176 F HN 0.340 nan 8.300 nan 0.000 0.547 177 V N 1.268 121.360 119.914 0.297 0.000 2.218 177 V HA 0.784 4.904 4.120 0.000 0.000 0.261 177 V C 0.331 176.517 176.094 0.153 0.000 1.142 177 V CA -0.975 61.432 62.300 0.178 0.000 0.965 177 V CB -0.665 31.238 31.823 0.133 0.000 1.190 177 V HN 0.878 nan 8.190 nan 0.000 0.478 181 A N -0.078 122.735 122.820 -0.011 0.000 2.332 181 A HA 0.734 5.054 4.320 0.000 0.000 0.258 181 A C 0.135 177.713 177.584 -0.009 0.000 1.087 181 A CA -0.202 51.828 52.037 -0.012 0.000 0.802 181 A CB 0.140 19.127 19.000 -0.023 0.000 1.042 181 A HN 0.495 nan 8.150 nan 0.000 0.489 182 L N -0.380 120.839 121.223 -0.008 0.000 2.833 182 L HA 0.654 4.994 4.340 0.000 0.000 0.241 182 L C 0.739 177.604 176.870 -0.008 0.000 1.584 182 L CA -0.946 53.889 54.840 -0.007 0.000 1.637 182 L CB 0.246 42.302 42.059 -0.005 0.000 1.875 182 L HN 0.741 nan 8.230 nan 0.000 0.540 183 A N 0.334 123.149 122.820 -0.008 0.000 2.498 183 A HA 0.383 4.703 4.320 0.000 0.000 0.239 183 A C -2.345 175.235 177.584 -0.008 0.000 1.068 183 A CA -0.729 51.303 52.037 -0.008 0.000 0.766 183 A CB -0.890 18.105 19.000 -0.009 0.000 1.003 183 A HN 0.300 nan 8.150 nan 0.000 0.497 184 P HA 0.009 nan 4.420 nan 0.000 0.258 184 P C -1.659 175.638 177.300 -0.005 0.000 1.172 184 P CA -0.685 62.410 63.100 -0.007 0.000 0.762 184 P CB 0.229 31.924 31.700 -0.007 0.000 0.764 185 P HA -0.255 nan 4.420 nan 0.000 0.218 185 P C 0.923 178.221 177.300 -0.002 0.000 1.147 185 P CA 1.625 64.723 63.100 -0.002 0.000 0.827 185 P CB 0.022 31.723 31.700 0.000 0.000 0.778 186 E N 0.742 120.940 120.200 -0.002 0.000 2.476 186 E HA 0.003 4.353 4.350 0.000 0.000 0.191 186 E C 1.245 177.843 176.600 -0.003 0.000 1.064 186 E CA 0.488 56.886 56.400 -0.002 0.000 0.866 186 E CB -0.565 29.135 29.700 -0.001 0.000 0.952 186 E HN 0.299 nan 8.360 nan 0.000 0.492 187 V N -2.434 117.477 119.914 -0.005 0.000 3.432 187 V HA 0.243 4.363 4.120 0.000 0.000 0.298 187 V C 1.080 177.170 176.094 -0.008 0.000 1.464 187 V CA -0.484 61.813 62.300 -0.006 0.000 1.046 187 V CB -0.049 31.770 31.823 -0.006 0.000 0.887 187 V HN -0.072 nan 8.190 nan 0.000 0.441 191 P HA -0.267 nan 4.420 nan 0.000 0.224 191 P C 0.526 177.771 177.300 -0.092 0.000 1.130 191 P CA 3.702 66.754 63.100 -0.080 0.000 0.976 191 P CB 0.323 31.959 31.700 -0.106 0.000 0.781 192 A N 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53.614 52.037 -0.090 0.000 0.621 195 A CB -0.625 18.323 19.000 -0.085 0.000 0.841 195 A HN 0.614 nan 8.150 nan 0.000 0.446 196 Q N -0.676 119.103 119.800 -0.034 0.000 3.135 196 Q HA 0.603 4.943 4.340 0.000 0.000 0.344 196 Q C -0.709 175.451 176.000 0.266 0.000 1.321 196 Q CA 0.090 55.937 55.803 0.073 0.000 1.050 196 Q CB -0.674 28.100 28.738 0.061 0.000 1.498 196 Q HN 0.707 nan 8.270 nan 0.000 0.503 197 Y N 0.000 120.300 120.300 0.001 0.000 2.660 197 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 197 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 197 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758