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 3jr4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGCIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST XXXXXXXXXX AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 Q N 0.096 119.888 119.800 -0.013 0.000 2.286 3 Q HA 0.496 4.836 4.340 -0.001 0.000 0.250 3 Q C 1.033 176.937 176.000 -0.159 0.000 1.021 3 Q CA -1.032 54.736 55.803 -0.059 0.000 0.930 3 Q CB 1.680 30.443 28.738 0.041 0.000 1.266 3 Q HN 0.481 nan 8.270 nan 0.000 0.491 4 L N 1.118 122.186 121.223 -0.258 0.000 2.030 4 L HA -0.232 4.107 4.340 -0.001 0.000 0.222 4 L C -0.925 175.766 176.870 -0.298 0.000 1.082 4 L CA 2.041 56.702 54.840 -0.299 0.000 0.785 4 L CB -0.762 41.054 42.059 -0.404 0.000 0.895 4 L HN 0.560 nan 8.230 nan 0.000 0.439 5 P HA -0.133 nan 4.420 nan 0.000 0.216 5 P C 1.118 178.309 177.300 -0.182 0.000 1.153 5 P CA 1.336 64.226 63.100 -0.349 0.000 0.848 5 P CB 0.059 31.437 31.700 -0.536 0.000 0.787 6 E N -0.617 119.512 120.200 -0.120 0.000 2.051 6 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 6 E C 2.047 178.618 176.600 -0.049 0.000 0.991 6 E CA 0.990 57.360 56.400 -0.050 0.000 0.799 6 E CB -1.437 28.258 29.700 -0.010 0.000 0.748 6 E HN -0.006 nan 8.360 nan 0.000 0.449 7 V N 0.998 120.868 119.914 -0.073 0.000 2.343 7 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 7 V C 2.283 178.333 176.094 -0.073 0.000 1.051 7 V CA 1.938 64.201 62.300 -0.061 0.000 1.036 7 V CB -0.516 31.251 31.823 -0.094 0.000 0.654 7 V HN 0.216 nan 8.190 nan 0.000 0.451 8 E N 0.569 120.706 120.200 -0.105 0.000 2.209 8 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 8 E C 2.063 178.616 176.600 -0.078 0.000 0.993 8 E CA 1.945 58.284 56.400 -0.103 0.000 0.819 8 E CB -0.398 29.225 29.700 -0.130 0.000 0.745 8 E HN 0.626 nan 8.360 nan 0.000 0.477 9 T N 0.010 114.526 114.554 -0.063 0.000 2.851 9 T HA 0.049 4.399 4.350 -0.001 0.000 0.262 9 T C 1.872 176.562 174.700 -0.017 0.000 1.043 9 T CA 0.984 63.062 62.100 -0.037 0.000 1.140 9 T CB -0.171 68.682 68.868 -0.025 0.000 0.872 9 T HN 0.136 nan 8.240 nan 0.000 0.446 10 I N 0.909 121.477 120.570 -0.003 0.000 2.264 10 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 10 I C 2.827 178.935 176.117 -0.016 0.000 1.111 10 I CA 1.205 62.521 61.300 0.026 0.000 1.382 10 I CB -0.284 37.761 38.000 0.076 0.000 1.060 10 I HN 0.116 nan 8.210 nan 0.000 0.418 11 R N 1.088 121.552 120.500 -0.059 0.000 2.073 11 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 11 R C 2.481 178.731 176.300 -0.083 0.000 1.134 11 R CA 1.495 57.531 56.100 -0.108 0.000 0.952 11 R CB -0.104 30.122 30.300 -0.125 0.000 0.850 11 R HN 0.274 nan 8.270 nan 0.000 0.433 12 R N -0.542 119.922 120.500 -0.060 0.000 2.096 12 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 12 R C 2.272 178.554 176.300 -0.031 0.000 1.127 12 R CA 1.996 58.068 56.100 -0.047 0.000 0.968 12 R CB -0.247 30.029 30.300 -0.040 0.000 0.861 12 R HN 0.444 nan 8.270 nan 0.000 0.440 13 T N -1.436 113.108 114.554 -0.017 0.000 3.035 13 T HA 0.019 4.369 4.350 -0.001 0.000 0.259 13 T C 1.724 176.429 174.700 0.008 0.000 1.078 13 T CA 0.199 62.299 62.100 0.001 0.000 1.132 13 T CB 0.045 68.922 68.868 0.017 0.000 0.900 13 T HN 0.032 nan 8.240 nan 0.000 0.480 14 L N 0.641 121.864 121.223 0.001 0.000 2.131 14 L HA 0.348 4.687 4.340 -0.001 0.000 0.206 14 L C 2.131 178.993 176.870 -0.014 0.000 1.087 14 L CA 0.972 55.819 54.840 0.012 0.000 0.767 14 L CB -1.152 40.910 42.059 0.006 0.000 0.917 14 L HN 0.252 nan 8.230 nan 0.000 0.441 15 L N 0.982 122.175 121.223 -0.050 0.000 1.978 15 L HA -0.148 4.191 4.340 -0.001 0.000 0.218 15 L C -0.593 176.249 176.870 -0.045 0.000 1.075 15 L CA 2.418 57.222 54.840 -0.061 0.000 0.767 15 L CB -2.099 39.917 42.059 -0.072 0.000 0.890 15 L HN 0.193 nan 8.230 nan 0.000 0.434 16 P HA -0.124 nan 4.420 nan 0.000 0.222 16 P C 1.885 179.165 177.300 -0.032 0.000 1.147 16 P CA 1.326 64.406 63.100 -0.032 0.000 0.790 16 P CB -0.081 31.607 31.700 -0.021 0.000 0.780 17 L N -1.308 119.904 121.223 -0.018 0.000 2.418 17 L HA 0.098 4.438 4.340 -0.001 0.000 0.218 17 L C 2.069 178.913 176.870 -0.044 0.000 1.125 17 L CA 0.853 55.690 54.840 -0.006 0.000 0.835 17 L CB -0.444 41.639 42.059 0.040 0.000 0.953 17 L HN 0.040 nan 8.230 nan 0.000 0.454 18 I N -5.402 115.122 120.570 -0.076 0.000 4.456 18 I HA 0.181 4.350 4.170 -0.001 0.000 0.329 18 I C 0.932 176.907 176.117 -0.236 0.000 1.313 18 I CA -0.263 60.921 61.300 -0.193 0.000 1.205 18 I CB 0.575 38.540 38.000 -0.059 0.000 1.179 18 I HN -0.177 nan 8.210 nan 0.000 0.419 19 V N 4.155 123.988 119.914 -0.135 0.000 2.617 19 V HA 0.303 4.423 4.120 -0.001 0.000 0.304 19 V C 1.480 177.491 176.094 -0.138 0.000 1.040 19 V CA 1.769 64.000 62.300 -0.114 0.000 1.149 19 V CB 0.148 31.925 31.823 -0.075 0.000 0.914 19 V HN 0.839 nan 8.190 nan 0.000 0.487 20 G N 4.449 113.175 108.800 -0.124 0.000 2.179 20 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 20 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 20 G C 0.282 175.092 174.900 -0.150 0.000 0.977 20 G CA 0.535 45.570 45.100 -0.109 0.000 0.641 20 G HN 0.746 nan 8.290 nan 0.000 0.533 21 K N 0.722 120.955 120.400 -0.278 0.000 2.185 21 K HA 0.531 4.850 4.320 -0.001 0.000 0.271 21 K C -0.156 176.333 176.600 -0.184 0.000 1.013 21 K CA 0.060 56.119 56.287 -0.380 0.000 0.943 21 K CB 0.876 32.774 32.500 -1.003 0.000 0.998 21 K HN 0.088 nan 8.250 nan 0.000 0.468 22 T N 2.635 117.192 114.554 0.004 0.000 2.779 22 T HA 0.352 4.701 4.350 -0.001 0.000 0.280 22 T C 0.268 175.151 174.700 0.305 0.000 0.987 22 T CA -0.659 61.514 62.100 0.122 0.000 0.966 22 T CB 0.442 69.353 68.868 0.072 0.000 0.933 22 T HN 0.331 nan 8.240 nan 0.000 0.442 23 I N 2.946 123.691 120.570 0.290 0.000 2.533 23 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 23 I C 1.548 177.737 176.117 0.120 0.000 1.109 23 I CA 0.207 61.650 61.300 0.239 0.000 1.412 23 I CB 0.784 38.877 38.000 0.155 0.000 1.396 23 I HN 0.790 nan 8.210 nan 0.000 0.543 24 E N 3.372 123.622 120.200 0.083 0.000 2.340 24 E HA 0.017 4.366 4.350 -0.001 0.000 0.198 24 E C -0.179 176.429 176.600 0.013 0.000 0.961 24 E CA 0.267 56.697 56.400 0.049 0.000 0.905 24 E CB 0.685 30.418 29.700 0.055 0.000 0.884 24 E HN 0.675 nan 8.360 nan 0.000 0.491 25 D N -1.026 119.367 120.400 -0.011 0.000 2.623 25 D HA 0.266 4.905 4.640 -0.001 0.000 0.241 25 D C -1.760 174.498 176.300 -0.070 0.000 1.241 25 D CA -0.532 53.445 54.000 -0.038 0.000 0.788 25 D CB 2.398 43.175 40.800 -0.038 0.000 1.413 25 D HN -0.134 nan 8.370 nan 0.000 0.429 26 V N 2.530 122.383 119.914 -0.101 0.000 2.577 26 V HA 0.583 4.702 4.120 -0.001 0.000 0.303 26 V C -0.311 175.645 176.094 -0.231 0.000 1.042 26 V CA -0.709 61.474 62.300 -0.195 0.000 0.872 26 V CB 1.883 33.618 31.823 -0.147 0.000 0.998 26 V HN 0.412 nan 8.190 nan 0.000 0.423 27 R N 4.689 124.985 120.500 -0.339 0.000 2.494 27 R HA 0.781 5.121 4.340 -0.001 0.000 0.305 27 R C -1.312 174.550 176.300 -0.731 0.000 0.959 27 R CA -0.611 55.213 56.100 -0.460 0.000 0.864 27 R CB 2.439 32.520 30.300 -0.366 0.000 1.159 27 R HN 0.607 nan 8.270 nan 0.000 0.446 28 I N 2.827 122.929 120.570 -0.779 0.000 2.465 28 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 28 I C -0.281 175.414 176.117 -0.704 0.000 1.014 28 I CA -0.433 60.488 61.300 -0.633 0.000 1.093 28 I CB 1.479 39.276 38.000 -0.337 0.000 1.267 28 I HN 0.618 nan 8.210 nan 0.000 0.431 29 F N 3.413 123.419 119.950 0.093 0.000 2.746 29 F HA 0.199 4.725 4.527 -0.001 0.000 0.313 29 F C 0.389 176.369 175.800 0.300 0.000 1.095 29 F CA -0.467 57.633 58.000 0.166 0.000 1.224 29 F CB 0.526 39.633 39.000 0.180 0.000 1.060 29 F HN 0.420 nan 8.300 nan 0.000 0.584 30 W N 3.684 125.059 121.300 0.126 0.000 2.533 30 W HA 0.279 4.939 4.660 -0.001 0.000 0.291 30 W C -2.512 173.955 176.519 -0.087 0.000 1.013 30 W CA -1.828 55.507 57.345 -0.017 0.000 1.436 30 W CB 1.707 31.046 29.460 -0.200 0.000 1.291 30 W HN -0.138 nan 8.180 nan 0.000 0.396 31 P HA -0.158 nan 4.420 nan 0.000 0.220 31 P C 1.054 178.109 177.300 -0.410 0.000 1.148 31 P CA 1.800 64.668 63.100 -0.386 0.000 0.803 31 P CB 0.323 31.799 31.700 -0.373 0.000 0.782 32 N N -0.751 117.600 118.700 -0.581 0.000 2.348 32 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 32 N C 1.480 176.915 175.510 -0.125 0.000 1.019 32 N CA 0.601 53.451 53.050 -0.333 0.000 0.880 32 N CB -0.556 37.759 38.487 -0.286 0.000 0.965 32 N HN 0.131 nan 8.380 nan 0.000 0.437 33 I N 0.630 121.165 120.570 -0.058 0.000 2.286 33 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 33 I C 0.179 176.177 176.117 -0.198 0.000 1.115 33 I CA 0.433 61.721 61.300 -0.020 0.000 1.392 33 I CB -0.076 37.956 38.000 0.053 0.000 1.065 33 I HN 0.088 nan 8.210 nan 0.000 0.418 34 I N 2.166 122.522 120.570 -0.358 0.000 2.505 34 I HA -0.009 4.161 4.170 -0.001 0.000 0.287 34 I C 1.166 177.058 176.117 -0.375 0.000 1.104 34 I CA 0.689 61.663 61.300 -0.544 0.000 1.387 34 I CB 0.356 37.911 38.000 -0.741 0.000 1.404 34 I HN 0.265 nan 8.210 nan 0.000 0.528 35 R N 3.779 124.033 120.500 -0.410 0.000 2.221 35 R HA 0.176 4.515 4.340 -0.001 0.000 0.195 35 R C 0.421 176.571 176.300 -0.249 0.000 0.956 35 R CA 0.479 56.352 56.100 -0.378 0.000 1.064 35 R CB 0.224 30.170 30.300 -0.590 0.000 1.049 35 R HN 0.614 nan 8.270 nan 0.000 0.534 36 H N 0.576 119.420 119.070 -0.377 0.000 2.966 36 H HA 0.346 4.901 4.556 -0.001 0.000 0.347 36 H C -2.812 172.474 175.328 -0.070 0.000 1.048 36 H CA -1.998 53.944 56.048 -0.177 0.000 1.295 36 H CB 2.967 32.643 29.762 -0.143 0.000 1.744 36 H HN -0.214 nan 8.280 nan 0.000 0.513 37 P HA 0.052 nan 4.420 nan 0.000 0.268 37 P C 0.757 177.896 177.300 -0.267 0.000 1.205 37 P CA -0.199 62.568 63.100 -0.555 0.000 0.771 37 P CB 1.030 32.550 31.700 -0.300 0.000 0.858 38 R N 2.230 122.587 120.500 -0.238 0.000 2.120 38 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 38 R C 0.320 176.527 176.300 -0.154 0.000 1.123 38 R CA 1.279 57.283 56.100 -0.160 0.000 0.975 38 R CB -1.109 29.130 30.300 -0.102 0.000 0.866 38 R HN 0.440 nan 8.270 nan 0.000 0.446 39 D N -0.445 119.876 120.400 -0.133 0.000 2.339 39 D HA -0.021 4.618 4.640 -0.001 0.000 0.256 39 D C 0.640 176.885 176.300 -0.091 0.000 1.214 39 D CA 0.410 54.346 54.000 -0.107 0.000 0.877 39 D CB 1.212 41.963 40.800 -0.081 0.000 1.111 39 D HN 0.247 nan 8.370 nan 0.000 0.478 40 S N 2.856 118.484 115.700 -0.120 0.000 2.474 40 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 40 S C 1.313 175.905 174.600 -0.013 0.000 0.997 40 S CA 0.674 58.804 58.200 -0.117 0.000 0.949 40 S CB -0.146 62.930 63.200 -0.206 0.000 0.766 40 S HN 0.584 nan 8.310 nan 0.000 0.517 41 E N 1.427 121.608 120.200 -0.032 0.000 2.107 41 E HA 0.081 4.430 4.350 -0.001 0.000 0.191 41 E C 2.434 179.036 176.600 0.003 0.000 0.982 41 E CA 0.850 57.239 56.400 -0.018 0.000 0.809 41 E CB -0.355 29.323 29.700 -0.037 0.000 0.756 41 E HN 0.705 nan 8.360 nan 0.000 0.459 42 A N 1.158 123.978 122.820 0.001 0.000 1.902 42 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 42 A C 1.968 179.565 177.584 0.021 0.000 1.181 42 A CA 1.005 53.039 52.037 -0.005 0.000 0.623 42 A CB -0.768 18.214 19.000 -0.031 0.000 0.818 42 A HN 0.332 nan 8.150 nan 0.000 0.443 43 F N 1.077 120.965 119.950 -0.103 0.000 2.065 43 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 43 F C 2.533 178.296 175.800 -0.061 0.000 1.112 43 F CA 1.743 59.690 58.000 -0.088 0.000 1.212 43 F CB -0.408 38.525 39.000 -0.111 0.000 0.975 43 F HN 0.255 nan 8.300 nan 0.000 0.476 44 A N 0.270 123.163 122.820 0.121 0.000 1.877 44 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 44 A C 2.386 179.930 177.584 -0.067 0.000 1.186 44 A CA 1.821 53.856 52.037 -0.003 0.000 0.620 44 A CB -1.606 17.400 19.000 0.010 0.000 0.822 44 A HN 0.549 nan 8.150 nan 0.000 0.443 45 A N 0.871 123.665 122.820 -0.044 0.000 1.877 45 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 45 A C 2.243 179.794 177.584 -0.055 0.000 1.186 45 A CA 1.835 53.847 52.037 -0.042 0.000 0.620 45 A CB -0.586 18.396 19.000 -0.029 0.000 0.822 45 A HN 0.708 nan 8.150 nan 0.000 0.443 46 R N -0.927 119.528 120.500 -0.075 0.000 2.189 46 R HA 0.039 4.378 4.340 -0.001 0.000 0.223 46 R C 1.783 178.032 176.300 -0.085 0.000 1.092 46 R CA 1.708 57.765 56.100 -0.072 0.000 0.989 46 R CB -0.411 29.845 30.300 -0.074 0.000 0.876 46 R HN 0.486 nan 8.270 nan 0.000 0.457 47 M N 0.951 120.476 119.600 -0.126 0.000 2.435 47 M HA 0.173 4.652 4.480 -0.001 0.000 0.265 47 M C 0.630 176.908 176.300 -0.037 0.000 1.104 47 M CA 0.339 55.578 55.300 -0.103 0.000 1.140 47 M CB 0.225 32.728 32.600 -0.161 0.000 1.372 47 M HN 0.030 nan 8.290 nan 0.000 0.456 48 I N 1.279 121.830 120.570 -0.032 0.000 2.821 48 I HA -0.139 4.030 4.170 -0.001 0.000 0.294 48 I C 1.308 177.428 176.117 0.004 0.000 1.210 48 I CA 0.961 62.258 61.300 -0.005 0.000 1.430 48 I CB 0.037 38.030 38.000 -0.012 0.000 1.356 48 I HN 0.629 nan 8.210 nan 0.000 0.563 49 G N 4.276 113.090 108.800 0.024 0.000 2.213 49 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.236 49 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.236 49 G C 0.209 175.124 174.900 0.026 0.000 0.991 49 G CA -0.410 44.704 45.100 0.024 0.000 0.629 49 G HN 0.598 nan 8.290 nan 0.000 0.517 50 Q N 0.305 120.121 119.800 0.027 0.000 2.212 50 Q HA 0.631 4.970 4.340 -0.001 0.000 0.238 50 Q C -0.504 175.520 176.000 0.040 0.000 0.955 50 Q CA 0.053 55.869 55.803 0.022 0.000 0.906 50 Q CB 1.254 29.996 28.738 0.006 0.000 1.215 50 Q HN 0.186 nan 8.270 nan 0.000 0.478 51 T N 0.533 115.100 114.554 0.021 0.000 2.841 51 T HA 0.298 4.647 4.350 -0.001 0.000 0.283 51 T C -0.538 174.160 174.700 -0.004 0.000 1.000 51 T CA -0.626 61.479 62.100 0.009 0.000 0.977 51 T CB 1.316 70.179 68.868 -0.008 0.000 0.979 51 T HN 0.261 nan 8.240 nan 0.000 0.446 52 V N 5.099 124.998 119.914 -0.024 0.000 2.485 52 V HA 0.127 4.246 4.120 -0.001 0.000 0.287 52 V C 1.301 177.374 176.094 -0.035 0.000 1.022 52 V CA 0.115 62.402 62.300 -0.022 0.000 1.067 52 V CB 0.379 32.175 31.823 -0.046 0.000 0.967 52 V HN 0.737 nan 8.190 nan 0.000 0.479 53 R N 3.131 123.621 120.500 -0.016 0.000 2.225 53 R HA 0.372 4.711 4.340 -0.001 0.000 0.194 53 R C 0.717 177.000 176.300 -0.029 0.000 0.957 53 R CA 0.751 56.837 56.100 -0.023 0.000 1.042 53 R CB 0.889 31.180 30.300 -0.014 0.000 1.004 53 R HN 0.823 nan 8.270 nan 0.000 0.509 54 G N 0.237 109.021 108.800 -0.027 0.000 2.495 54 G HA2 0.441 4.400 3.960 -0.001 0.000 0.294 54 G HA3 0.441 4.400 3.960 -0.001 0.000 0.294 54 G C -2.286 172.569 174.900 -0.074 0.000 1.397 54 G CA -0.533 44.538 45.100 -0.048 0.000 0.790 54 G HN -0.009 nan 8.290 nan 0.000 0.486 55 L N 0.060 121.210 121.223 -0.123 0.000 2.516 55 L HA 0.729 5.068 4.340 -0.001 0.000 0.267 55 L C -0.553 176.201 176.870 -0.193 0.000 0.957 55 L CA -0.575 54.125 54.840 -0.234 0.000 0.860 55 L CB 1.735 43.606 42.059 -0.313 0.000 1.265 55 L HN 0.758 nan 8.230 nan 0.000 0.403 56 E N 3.272 123.356 120.200 -0.193 0.000 2.355 56 E HA 0.634 4.983 4.350 -0.001 0.000 0.261 56 E C -1.273 175.249 176.600 -0.130 0.000 0.943 56 E CA -1.133 55.190 56.400 -0.129 0.000 0.806 56 E CB 2.683 32.335 29.700 -0.081 0.000 1.286 56 E HN 0.457 nan 8.360 nan 0.000 0.424 57 R N 1.129 121.577 120.500 -0.086 0.000 2.621 57 R HA 0.510 4.849 4.340 -0.001 0.000 0.292 57 R C -1.350 174.937 176.300 -0.021 0.000 0.969 57 R CA -0.797 55.269 56.100 -0.057 0.000 0.887 57 R CB 1.441 31.695 30.300 -0.077 0.000 1.180 57 R HN 0.357 nan 8.270 nan 0.000 0.450 58 R N 2.907 123.428 120.500 0.036 0.000 2.473 58 R HA 0.388 4.728 4.340 -0.001 0.000 0.303 58 R C 0.104 176.488 176.300 0.140 0.000 1.002 58 R CA 0.711 56.841 56.100 0.050 0.000 0.884 58 R CB 1.309 31.620 30.300 0.019 0.000 1.173 58 R HN 0.889 nan 8.270 nan 0.000 0.464 59 G N 3.826 112.667 108.800 0.067 0.000 2.622 59 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.307 59 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.307 59 G C 0.213 175.105 174.900 -0.013 0.000 1.226 59 G CA 0.643 45.780 45.100 0.062 0.000 0.997 59 G HN 0.611 nan 8.290 nan 0.000 0.551 60 K N 0.118 120.467 120.400 -0.085 0.000 2.404 60 K HA 0.325 4.645 4.320 -0.001 0.000 0.194 60 K C 0.198 176.508 176.600 -0.484 0.000 1.023 60 K CA -0.128 55.959 56.287 -0.333 0.000 1.094 60 K CB 0.151 32.367 32.500 -0.473 0.000 0.841 60 K HN 0.231 nan 8.250 nan 0.000 0.523 61 F N 1.080 120.923 119.950 -0.179 0.000 2.379 61 F HA 0.280 4.806 4.527 -0.001 0.000 0.332 61 F C 0.485 176.245 175.800 -0.066 0.000 1.096 61 F CA -0.923 57.014 58.000 -0.104 0.000 1.105 61 F CB 0.667 39.663 39.000 -0.007 0.000 1.189 61 F HN -0.242 nan 8.300 nan 0.000 0.515 62 L N 2.859 124.181 121.223 0.164 0.000 2.307 62 L HA 0.410 4.749 4.340 -0.001 0.000 0.282 62 L C -0.124 176.758 176.870 0.020 0.000 1.051 62 L CA -0.619 54.212 54.840 -0.015 0.000 0.804 62 L CB 1.394 43.377 42.059 -0.127 0.000 1.197 62 L HN 0.542 nan 8.230 nan 0.000 0.431 63 K N 3.999 124.324 120.400 -0.126 0.000 2.473 63 K HA 0.382 4.701 4.320 -0.001 0.000 0.246 63 K C -1.173 175.350 176.600 -0.128 0.000 1.011 63 K CA -0.510 55.762 56.287 -0.025 0.000 0.984 63 K CB 0.516 33.011 32.500 -0.008 0.000 1.250 63 K HN 0.257 nan 8.250 nan 0.000 0.454 64 F N 4.348 124.283 119.950 -0.026 0.000 2.467 64 F HA 0.187 4.713 4.527 -0.001 0.000 0.362 64 F C 0.398 176.168 175.800 -0.049 0.000 1.090 64 F CA -0.528 57.428 58.000 -0.073 0.000 1.202 64 F CB 0.553 39.470 39.000 -0.139 0.000 1.113 64 F HN 0.181 nan 8.300 nan 0.000 0.541 65 L N 5.670 126.944 121.223 0.085 0.000 2.265 65 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 65 L C 0.087 176.982 176.870 0.041 0.000 1.033 65 L CA -0.231 54.637 54.840 0.048 0.000 0.814 65 L CB 0.637 42.701 42.059 0.008 0.000 1.203 65 L HN 0.679 nan 8.230 nan 0.000 0.423 66 L N 1.523 122.767 121.223 0.035 0.000 2.719 66 L HA 0.403 4.742 4.340 -0.001 0.000 0.182 66 L C 0.807 177.683 176.870 0.010 0.000 1.940 66 L CA -0.773 54.077 54.840 0.017 0.000 2.839 66 L CB 0.167 42.228 42.059 0.005 0.000 2.949 66 L HN 0.472 nan 8.230 nan 0.000 0.669 67 D N -0.217 120.187 120.400 0.007 0.000 2.191 67 D HA -0.048 4.592 4.640 -0.001 0.000 0.221 67 D C 1.965 178.270 176.300 0.009 0.000 1.006 67 D CA 1.262 55.265 54.000 0.006 0.000 0.910 67 D CB 0.011 40.814 40.800 0.004 0.000 1.031 67 D HN 0.385 nan 8.370 nan 0.000 0.447 68 R N 0.126 120.632 120.500 0.011 0.000 2.223 68 R HA 0.149 4.488 4.340 -0.001 0.000 0.198 68 R C -0.132 176.185 176.300 0.028 0.000 0.984 68 R CA 0.291 56.401 56.100 0.017 0.000 1.018 68 R CB 0.300 30.610 30.300 0.016 0.000 0.945 68 R HN -0.002 nan 8.270 nan 0.000 0.479 69 D N 0.727 121.142 120.400 0.024 0.000 2.326 69 D HA 0.532 5.171 4.640 -0.001 0.000 0.248 69 D C -1.037 175.293 176.300 0.050 0.000 1.001 69 D CA -0.471 53.552 54.000 0.039 0.000 0.961 69 D CB 1.958 42.765 40.800 0.010 0.000 1.183 69 D HN 0.277 nan 8.370 nan 0.000 0.502 70 A N 0.948 123.819 122.820 0.085 0.000 2.355 70 A HA 0.555 4.874 4.320 -0.001 0.000 0.317 70 A C -1.209 176.457 177.584 0.137 0.000 1.094 70 A CA -0.651 51.450 52.037 0.107 0.000 0.764 70 A CB 1.029 20.096 19.000 0.111 0.000 1.230 70 A HN 0.391 nan 8.150 nan 0.000 0.448 71 L N 4.209 125.533 121.223 0.169 0.000 2.265 71 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 71 L C -1.047 176.034 176.870 0.352 0.000 1.033 71 L CA -0.382 54.586 54.840 0.213 0.000 0.814 71 L CB 0.755 42.862 42.059 0.080 0.000 1.203 71 L HN 0.502 nan 8.230 nan 0.000 0.423 72 I N 4.182 124.960 120.570 0.347 0.000 2.304 72 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 72 I C 0.304 176.718 176.117 0.496 0.000 1.018 72 I CA -0.113 61.415 61.300 0.379 0.000 1.260 72 I CB 0.567 38.733 38.000 0.276 0.000 1.390 72 I HN 0.687 nan 8.210 nan 0.000 0.475 73 S N 6.564 122.590 115.700 0.543 0.000 2.478 73 S HA 0.406 4.876 4.470 -0.001 0.000 0.312 73 S C -0.848 174.048 174.600 0.492 0.000 1.094 73 S CA -0.422 58.097 58.200 0.532 0.000 1.081 73 S CB 0.790 64.394 63.200 0.673 0.000 1.007 73 S HN 0.606 nan 8.310 nan 0.000 0.475 74 H N 5.798 125.063 119.070 0.325 0.000 2.511 74 H HA 0.404 4.959 4.556 -0.001 0.000 0.328 74 H C 0.643 176.062 175.328 0.152 0.000 1.044 74 H CA -0.565 55.536 56.048 0.089 0.000 1.212 74 H CB 1.158 30.890 29.762 -0.049 0.000 1.428 74 H HN 0.705 nan 8.280 nan 0.000 0.483 75 L N 3.925 125.349 121.223 0.335 0.000 2.313 75 L HA -0.046 4.293 4.340 -0.001 0.000 0.214 75 L C 1.604 178.690 176.870 0.361 0.000 1.119 75 L CA 0.147 55.203 54.840 0.360 0.000 0.809 75 L CB -0.157 42.040 42.059 0.231 0.000 0.933 75 L HN 0.565 nan 8.230 nan 0.000 0.449 76 R N -0.931 119.876 120.500 0.511 0.000 3.934 76 R HA -0.279 4.060 4.340 -0.001 0.000 0.384 76 R C 1.494 177.932 176.300 0.230 0.000 0.241 76 R CA 2.070 58.358 56.100 0.312 0.000 1.241 76 R CB -1.588 28.865 30.300 0.256 0.000 0.999 76 R HN 0.155 nan 8.270 nan 0.000 0.562 77 M N 1.080 120.812 119.600 0.221 0.000 2.325 77 M HA 0.044 4.524 4.480 -0.001 0.000 0.265 77 M C 1.352 177.683 176.300 0.052 0.000 1.094 77 M CA 1.621 57.005 55.300 0.140 0.000 1.161 77 M CB -0.411 32.293 32.600 0.173 0.000 1.358 77 M HN 0.353 nan 8.290 nan 0.000 0.446 78 E N -0.257 119.948 120.200 0.007 0.000 2.562 78 E HA 0.228 4.577 4.350 -0.001 0.000 0.214 78 E C 0.715 177.258 176.600 -0.094 0.000 0.979 78 E CA 0.003 56.360 56.400 -0.072 0.000 1.002 78 E CB 0.363 29.963 29.700 -0.167 0.000 1.048 78 E HN 0.319 nan 8.360 nan 0.000 0.488 79 G N 1.777 110.562 108.800 -0.025 0.000 2.202 79 G HA2 0.278 4.237 3.960 -0.001 0.000 0.251 79 G HA3 0.278 4.237 3.960 -0.001 0.000 0.251 79 G C 0.138 174.953 174.900 -0.142 0.000 1.219 79 G CA 0.325 45.361 45.100 -0.106 0.000 0.943 79 G HN 0.254 nan 8.290 nan 0.000 0.465 80 R N 1.904 122.182 120.500 -0.371 0.000 2.628 80 R HA 0.697 5.036 4.340 -0.001 0.000 0.288 80 R C -1.402 174.774 176.300 -0.207 0.000 0.980 80 R CA -0.897 55.099 56.100 -0.172 0.000 0.891 80 R CB 1.055 31.283 30.300 -0.121 0.000 1.188 80 R HN 0.701 nan 8.270 nan 0.000 0.450 81 Y N 0.526 120.914 120.300 0.146 0.000 2.409 81 Y HA 0.765 5.315 4.550 -0.001 0.000 0.339 81 Y C 0.604 176.597 175.900 0.154 0.000 1.033 81 Y CA -0.308 57.925 58.100 0.222 0.000 1.094 81 Y CB 2.687 41.338 38.460 0.319 0.000 1.210 81 Y HN 1.030 nan 8.280 nan 0.000 0.456 82 A N 1.846 124.870 122.820 0.341 0.000 2.556 82 A HA 0.830 5.149 4.320 -0.001 0.000 0.294 82 A C -1.944 175.787 177.584 0.245 0.000 1.091 82 A CA -0.713 51.463 52.037 0.232 0.000 0.704 82 A CB 1.373 20.458 19.000 0.142 0.000 1.300 82 A HN 0.431 nan 8.150 nan 0.000 0.406 83 V N 0.734 120.767 119.914 0.197 0.000 2.448 83 V HA 0.806 4.925 4.120 -0.001 0.000 0.295 83 V C 0.342 176.527 176.094 0.152 0.000 1.025 83 V CA 0.421 62.844 62.300 0.205 0.000 0.859 83 V CB 0.941 32.885 31.823 0.201 0.000 0.988 83 V HN 1.659 nan 8.190 nan 0.000 0.431 84 A N 3.271 126.181 122.820 0.150 0.000 2.568 84 A HA 0.838 5.157 4.320 -0.001 0.000 0.291 84 A C -0.385 177.262 177.584 0.106 0.000 1.159 84 A CA -0.460 51.642 52.037 0.108 0.000 0.679 84 A CB 1.684 20.734 19.000 0.083 0.000 1.285 84 A HN 0.766 nan 8.150 nan 0.000 0.428 85 S N -0.238 115.509 115.700 0.079 0.000 2.548 85 S HA 0.434 4.904 4.470 -0.001 0.000 0.277 85 S C 1.246 175.882 174.600 0.061 0.000 1.315 85 S CA 0.209 58.452 58.200 0.071 0.000 1.050 85 S CB 0.932 64.164 63.200 0.053 0.000 0.918 85 S HN 1.918 nan 8.310 nan 0.000 0.497 86 A N 4.701 127.558 122.820 0.062 0.000 2.216 86 A HA 0.118 4.437 4.320 -0.001 0.000 0.214 86 A C 1.647 179.252 177.584 0.035 0.000 1.160 86 A CA 0.819 52.884 52.037 0.048 0.000 0.725 86 A CB -0.537 18.492 19.000 0.048 0.000 0.784 86 A HN 0.868 nan 8.150 nan 0.000 0.472 87 L N -0.568 120.675 121.223 0.033 0.000 2.567 87 L HA 0.104 4.443 4.340 -0.001 0.000 0.225 87 L C 0.083 176.962 176.870 0.016 0.000 1.119 87 L CA -0.023 54.831 54.840 0.023 0.000 0.871 87 L CB -0.084 41.989 42.059 0.023 0.000 1.036 87 L HN 0.212 nan 8.230 nan 0.000 0.459 88 E N 0.489 120.699 120.200 0.017 0.000 2.214 88 E HA 0.380 4.729 4.350 -0.001 0.000 0.274 88 E C -2.132 174.466 176.600 -0.003 0.000 0.977 88 E CA -2.334 54.071 56.400 0.007 0.000 0.827 88 E CB 0.518 30.226 29.700 0.012 0.000 1.130 88 E HN -0.136 nan 8.360 nan 0.000 0.394 89 P HA 0.096 nan 4.420 nan 0.000 0.269 89 P C -0.149 177.125 177.300 -0.044 0.000 1.209 89 P CA -0.063 63.015 63.100 -0.037 0.000 0.776 89 P CB 0.459 32.133 31.700 -0.043 0.000 0.876 90 L N 1.969 123.149 121.223 -0.071 0.000 2.452 90 L HA 0.123 4.462 4.340 -0.001 0.000 0.267 90 L C 1.260 178.071 176.870 -0.099 0.000 1.188 90 L CA -0.442 54.349 54.840 -0.082 0.000 0.821 90 L CB 0.102 42.083 42.059 -0.130 0.000 1.102 90 L HN 0.358 nan 8.230 nan 0.000 0.470 91 E N 2.615 122.762 120.200 -0.088 0.000 2.392 91 E HA 0.191 4.540 4.350 -0.001 0.000 0.259 91 E C -2.216 174.283 176.600 -0.169 0.000 1.108 91 E CA -1.633 54.706 56.400 -0.103 0.000 0.916 91 E CB -0.074 29.584 29.700 -0.071 0.000 0.989 91 E HN 0.324 nan 8.360 nan 0.000 0.432 92 P HA -0.002 nan 4.420 nan 0.000 0.269 92 P C -0.711 176.364 177.300 -0.375 0.000 1.215 92 P CA 0.204 63.077 63.100 -0.378 0.000 0.780 92 P CB 0.195 31.623 31.700 -0.452 0.000 0.898 93 H N -2.885 116.008 119.070 -0.295 0.000 2.936 93 H HA -0.103 4.452 4.556 -0.001 0.000 0.276 93 H C -0.445 174.403 175.328 -0.800 0.000 1.216 93 H CA 0.666 56.415 56.048 -0.498 0.000 1.132 93 H CB -2.632 26.955 29.762 -0.291 0.000 1.303 93 H HN 0.335 nan 8.280 nan 0.000 0.370 94 T N 0.561 114.816 114.554 -0.499 0.000 2.728 94 T HA 0.135 4.484 4.350 -0.001 0.000 0.296 94 T C 0.848 175.433 174.700 -0.191 0.000 0.940 94 T CA -0.511 61.401 62.100 -0.313 0.000 1.013 94 T CB 0.701 69.486 68.868 -0.138 0.000 0.912 94 T HN 0.388 nan 8.240 nan 0.000 0.484 95 H N 1.382 120.607 119.070 0.258 0.000 2.681 95 H HA 0.339 4.894 4.556 -0.001 0.000 0.268 95 H C 0.274 175.797 175.328 0.325 0.000 0.967 95 H CA 0.267 56.545 56.048 0.383 0.000 1.233 95 H CB 0.843 30.807 29.762 0.335 0.000 1.445 95 H HN 0.273 nan 8.280 nan 0.000 0.494 96 V N 1.791 121.912 119.914 0.345 0.000 2.686 96 V HA 0.346 4.466 4.120 -0.001 0.000 0.306 96 V C -0.554 175.534 176.094 -0.010 0.000 1.065 96 V CA -0.794 61.524 62.300 0.030 0.000 0.894 96 V CB 2.935 34.734 31.823 -0.040 0.000 1.004 96 V HN -0.149 nan 8.190 nan 0.000 0.424 97 V N 4.698 124.482 119.914 -0.216 0.000 2.588 97 V HA 0.563 4.682 4.120 -0.001 0.000 0.304 97 V C -1.062 174.788 176.094 -0.406 0.000 1.042 97 V CA -0.549 61.669 62.300 -0.137 0.000 0.877 97 V CB 1.853 33.709 31.823 0.054 0.000 0.996 97 V HN 0.690 nan 8.190 nan 0.000 0.425 98 F N 2.736 122.610 119.950 -0.127 0.000 2.385 98 F HA 0.478 5.004 4.527 -0.001 0.000 0.360 98 F C 0.494 175.960 175.800 -0.557 0.000 1.122 98 F CA -0.527 57.285 58.000 -0.313 0.000 1.090 98 F CB 0.970 39.749 39.000 -0.369 0.000 1.150 98 F HN 0.341 nan 8.300 nan 0.000 0.472 99 C N 4.543 123.681 119.300 -0.270 0.000 2.347 99 C HA 0.549 5.008 4.460 -0.001 0.000 0.353 99 C C 0.090 174.905 174.990 -0.292 0.000 1.273 99 C CA -0.853 58.007 59.018 -0.263 0.000 1.861 99 C CB -0.851 26.836 27.740 -0.089 0.000 2.420 99 C HN 0.540 nan 8.230 nan 0.000 0.542 100 F N 0.985 120.985 119.950 0.084 0.000 2.450 100 F HA 0.389 4.915 4.527 -0.001 0.000 0.328 100 F C 1.885 177.712 175.800 0.044 0.000 1.068 100 F CA -0.875 57.161 58.000 0.059 0.000 1.007 100 F CB 0.552 39.584 39.000 0.053 0.000 1.251 100 F HN 0.641 nan 8.300 nan 0.000 0.492 101 T N -3.442 111.264 114.554 0.254 0.000 3.113 101 T HA -0.116 4.233 4.350 -0.001 0.000 0.263 101 T C 0.747 175.515 174.700 0.115 0.000 1.143 101 T CA 1.087 63.270 62.100 0.138 0.000 1.090 101 T CB -0.526 68.401 68.868 0.099 0.000 0.922 101 T HN 0.602 nan 8.240 nan 0.000 0.521 102 D N 0.310 120.797 120.400 0.143 0.000 2.368 102 D HA 0.257 4.896 4.640 -0.001 0.000 0.218 102 D C 1.564 177.927 176.300 0.105 0.000 1.112 102 D CA 0.294 54.354 54.000 0.099 0.000 0.834 102 D CB -0.482 40.360 40.800 0.070 0.000 0.953 102 D HN 0.503 nan 8.370 nan 0.000 0.505 103 G N 0.248 109.122 108.800 0.123 0.000 2.195 103 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.246 103 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.246 103 G C 0.406 175.379 174.900 0.122 0.000 0.984 103 G CA 0.409 45.570 45.100 0.100 0.000 0.633 103 G HN 0.836 nan 8.290 nan 0.000 0.525 104 S N -0.438 115.376 115.700 0.189 0.000 2.713 104 S HA 0.799 5.269 4.470 -0.001 0.000 0.283 104 S C -0.376 174.382 174.600 0.262 0.000 1.161 104 S CA -0.222 58.115 58.200 0.228 0.000 0.999 104 S CB 2.365 65.720 63.200 0.258 0.000 1.039 104 S HN 0.467 nan 8.310 nan 0.000 0.548 105 E N -0.063 120.262 120.200 0.208 0.000 2.314 105 E HA 0.411 4.760 4.350 -0.001 0.000 0.272 105 E C -1.714 174.991 176.600 0.175 0.000 0.884 105 E CA -0.842 55.590 56.400 0.054 0.000 0.753 105 E CB 2.007 31.733 29.700 0.043 0.000 1.213 105 E HN 0.485 nan 8.360 nan 0.000 0.432 106 L N 2.900 124.188 121.223 0.107 0.000 2.261 106 L HA 0.332 4.672 4.340 -0.001 0.000 0.289 106 L C -0.795 176.308 176.870 0.389 0.000 1.059 106 L CA 0.069 55.108 54.840 0.332 0.000 0.816 106 L CB 0.146 42.417 42.059 0.354 0.000 1.191 106 L HN 0.411 nan 8.230 nan 0.000 0.431 107 R N 4.684 125.397 120.500 0.355 0.000 2.294 107 R HA 0.311 4.650 4.340 -0.001 0.000 0.319 107 R C -1.444 175.067 176.300 0.351 0.000 0.984 107 R CA -0.571 55.706 56.100 0.295 0.000 0.861 107 R CB 1.292 31.691 30.300 0.165 0.000 1.104 107 R HN 0.606 nan 8.270 nan 0.000 0.451 108 Y N 3.123 123.520 120.300 0.161 0.000 2.331 108 Y HA 0.390 4.939 4.550 -0.001 0.000 0.338 108 Y C -0.525 175.346 175.900 -0.048 0.000 0.976 108 Y CA -0.657 57.411 58.100 -0.053 0.000 1.137 108 Y CB 0.918 39.348 38.460 -0.051 0.000 1.172 108 Y HN 0.424 nan 8.280 nan 0.000 0.478 109 R N 3.913 124.001 120.500 -0.687 0.000 2.778 109 R HA 0.413 4.752 4.340 -0.001 0.000 0.277 109 R C -1.661 174.214 176.300 -0.709 0.000 0.977 109 R CA -1.012 54.766 56.100 -0.536 0.000 0.950 109 R CB 1.566 31.692 30.300 -0.291 0.000 1.165 109 R HN 0.625 nan 8.270 nan 0.000 0.474 110 D N 1.872 122.066 120.400 -0.343 0.000 2.362 110 D HA 0.033 4.673 4.640 -0.001 0.000 0.228 110 D C 0.627 176.864 176.300 -0.104 0.000 1.326 110 D CA -0.159 53.716 54.000 -0.209 0.000 0.927 110 D CB 1.325 42.085 40.800 -0.067 0.000 1.501 110 D HN 0.220 nan 8.370 nan 0.000 0.519 111 V N 3.688 123.429 119.914 -0.288 0.000 2.282 111 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 111 V C 2.257 178.085 176.094 -0.444 0.000 1.057 111 V CA 1.814 63.801 62.300 -0.521 0.000 1.032 111 V CB -0.251 31.215 31.823 -0.595 0.000 0.645 111 V HN 0.471 nan 8.190 nan 0.000 0.447 112 R N -0.544 119.657 120.500 -0.498 0.000 2.297 112 R HA 0.114 4.453 4.340 -0.001 0.000 0.197 112 R C 0.794 176.678 176.300 -0.694 0.000 0.943 112 R CA 0.043 55.696 56.100 -0.745 0.000 1.038 112 R CB -0.032 29.532 30.300 -1.226 0.000 0.957 112 R HN 0.464 nan 8.270 nan 0.000 0.484 113 K N -0.970 119.189 120.400 -0.401 0.000 3.230 113 K HA -0.207 4.112 4.320 -0.001 0.000 0.285 113 K C 0.203 176.899 176.600 0.160 0.000 1.196 113 K CA 0.683 56.840 56.287 -0.217 0.000 0.838 113 K CB -1.869 30.298 32.500 -0.555 0.000 1.262 113 K HN 0.287 nan 8.250 nan 0.000 0.492 114 F N 0.548 120.521 119.950 0.038 0.000 2.512 114 F HA 0.001 4.527 4.527 -0.001 0.000 0.296 114 F C 2.057 177.916 175.800 0.100 0.000 1.110 114 F CA -0.236 57.799 58.000 0.058 0.000 1.446 114 F CB 0.242 39.259 39.000 0.029 0.000 1.092 114 F HN 0.240 nan 8.300 nan 0.000 0.554 115 G N 0.808 109.821 108.800 0.355 0.000 2.664 115 G HA2 0.302 4.261 3.960 -0.001 0.000 0.242 115 G HA3 0.302 4.261 3.960 -0.001 0.000 0.242 115 G C -0.279 174.759 174.900 0.231 0.000 1.225 115 G CA 0.036 45.339 45.100 0.337 0.000 0.849 115 G HN 0.144 nan 8.290 nan 0.000 0.581 116 T N -1.923 112.760 114.554 0.214 0.000 2.909 116 T HA 0.704 5.053 4.350 -0.001 0.000 0.299 116 T C -0.433 174.376 174.700 0.182 0.000 1.073 116 T CA -0.884 61.316 62.100 0.167 0.000 0.999 116 T CB 1.854 70.871 68.868 0.248 0.000 1.098 116 T HN 0.399 nan 8.240 nan 0.000 0.477 117 M N 2.279 121.905 119.600 0.044 0.000 2.259 117 M HA 0.439 4.918 4.480 -0.001 0.000 0.304 117 M C -1.495 174.824 176.300 0.032 0.000 1.019 117 M CA -0.537 54.841 55.300 0.129 0.000 0.922 117 M CB 2.030 34.672 32.600 0.071 0.000 1.600 117 M HN 0.788 nan 8.290 nan 0.000 0.433 118 H N 0.993 120.194 119.070 0.218 0.000 2.529 118 H HA 0.646 5.201 4.556 -0.001 0.000 0.348 118 H C -1.137 174.228 175.328 0.063 0.000 1.079 118 H CA -0.567 55.539 56.048 0.097 0.000 1.198 118 H CB 1.843 31.640 29.762 0.060 0.000 1.521 118 H HN 0.328 nan 8.280 nan 0.000 0.514 119 V N 4.620 124.572 119.914 0.063 0.000 2.409 119 V HA 0.359 4.479 4.120 -0.001 0.000 0.291 119 V C -0.967 175.009 176.094 -0.197 0.000 1.020 119 V CA -0.649 61.645 62.300 -0.011 0.000 0.848 119 V CB 0.323 32.120 31.823 -0.042 0.000 0.990 119 V HN 0.667 nan 8.190 nan 0.000 0.430 120 Y N 1.594 121.978 120.300 0.140 0.000 2.634 120 Y HA 0.755 5.304 4.550 -0.001 0.000 0.340 120 Y C 0.575 176.506 175.900 0.052 0.000 1.058 120 Y CA -1.002 57.148 58.100 0.083 0.000 1.081 120 Y CB 1.506 39.966 38.460 -0.001 0.000 1.295 120 Y HN 0.679 nan 8.280 nan 0.000 0.487 121 A N 1.184 124.140 122.820 0.227 0.000 2.498 121 A HA 0.140 4.460 4.320 -0.001 0.000 0.239 121 A C 1.125 178.770 177.584 0.102 0.000 1.068 121 A CA -0.235 51.875 52.037 0.121 0.000 0.766 121 A CB 0.148 19.201 19.000 0.088 0.000 1.003 121 A HN 0.970 nan 8.150 nan 0.000 0.497 122 K N 0.943 121.383 120.400 0.067 0.000 2.077 122 K HA -0.232 4.087 4.320 -0.001 0.000 0.213 122 K C 1.882 178.494 176.600 0.020 0.000 1.051 122 K CA 2.032 58.347 56.287 0.046 0.000 0.929 122 K CB -0.071 32.446 32.500 0.027 0.000 0.715 122 K HN 0.921 nan 8.250 nan 0.000 0.451 123 E N 0.924 121.130 120.200 0.010 0.000 2.265 123 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 123 E C 1.308 177.884 176.600 -0.041 0.000 0.996 123 E CA 1.234 57.626 56.400 -0.013 0.000 0.832 123 E CB -0.049 29.645 29.700 -0.009 0.000 0.756 123 E HN 0.359 nan 8.360 nan 0.000 0.491 124 E N 0.507 120.682 120.200 -0.042 0.000 2.318 124 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 124 E C 1.961 178.411 176.600 -0.251 0.000 0.998 124 E CA 0.655 56.977 56.400 -0.130 0.000 0.859 124 E CB 0.194 29.831 29.700 -0.105 0.000 0.812 124 E HN 0.368 nan 8.360 nan 0.000 0.492 125 A N 1.904 124.646 122.820 -0.131 0.000 1.908 125 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 125 A C 1.669 179.129 177.584 -0.207 0.000 1.181 125 A CA 1.746 53.704 52.037 -0.131 0.000 0.627 125 A CB -0.262 18.760 19.000 0.037 0.000 0.818 125 A HN 0.055 nan 8.150 nan 0.000 0.445 126 D N -0.862 119.446 120.400 -0.153 0.000 2.347 126 D HA -0.040 4.599 4.640 -0.001 0.000 0.213 126 D C 1.552 177.754 176.300 -0.164 0.000 0.985 126 D CA 0.906 54.819 54.000 -0.145 0.000 0.879 126 D CB -0.128 40.616 40.800 -0.094 0.000 0.919 126 D HN 0.762 nan 8.370 nan 0.000 0.526 127 R N 0.095 120.477 120.500 -0.196 0.000 2.586 127 R HA 0.269 4.608 4.340 -0.001 0.000 0.336 127 R C 0.163 176.310 176.300 -0.254 0.000 1.060 127 R CA -0.427 55.563 56.100 -0.183 0.000 1.079 127 R CB 0.625 30.843 30.300 -0.137 0.000 1.317 127 R HN -0.195 nan 8.270 nan 0.000 0.568 128 R N 0.970 121.247 120.500 -0.372 0.000 2.837 128 R HA 0.484 4.823 4.340 -0.001 0.000 0.271 128 R C -2.918 173.165 176.300 -0.362 0.000 0.993 128 R CA -2.750 53.067 56.100 -0.470 0.000 0.931 128 R CB 1.225 30.908 30.300 -1.029 0.000 1.206 128 R HN -0.066 nan 8.270 nan 0.000 0.474 129 P HA 0.075 nan 4.420 nan 0.000 0.266 129 P C -1.884 175.221 177.300 -0.325 0.000 1.195 129 P CA -0.759 62.222 63.100 -0.197 0.000 0.768 129 P CB 0.387 32.045 31.700 -0.071 0.000 0.838 130 P HA 0.155 nan 4.420 nan 0.000 0.264 130 P C 1.051 178.117 177.300 -0.390 0.000 1.259 130 P CA 0.455 63.364 63.100 -0.318 0.000 0.841 130 P CB 0.221 31.792 31.700 -0.216 0.000 1.232 131 L N -0.658 120.291 121.223 -0.457 0.000 2.217 131 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 131 L C 2.413 179.157 176.870 -0.211 0.000 1.107 131 L CA 1.244 55.850 54.840 -0.389 0.000 0.783 131 L CB -1.038 40.824 42.059 -0.329 0.000 0.919 131 L HN -0.022 nan 8.230 nan 0.000 0.442 132 A N 0.655 123.363 122.820 -0.187 0.000 1.908 132 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 132 A C 2.300 179.837 177.584 -0.078 0.000 1.181 132 A CA 2.087 54.046 52.037 -0.129 0.000 0.627 132 A CB -0.676 18.243 19.000 -0.135 0.000 0.818 132 A HN 0.471 nan 8.150 nan 0.000 0.445 133 E N -0.348 119.816 120.200 -0.060 0.000 2.502 133 E HA 0.427 4.776 4.350 -0.001 0.000 0.194 133 E C 0.640 177.242 176.600 0.003 0.000 1.062 133 E CA -0.016 56.372 56.400 -0.020 0.000 0.867 133 E CB -0.693 29.005 29.700 -0.003 0.000 0.888 133 E HN 0.655 nan 8.360 nan 0.000 0.510 134 L N 0.823 122.042 121.223 -0.006 0.000 2.456 134 L HA 0.423 4.762 4.340 -0.001 0.000 0.272 134 L C 1.349 178.234 176.870 0.026 0.000 1.189 134 L CA -0.413 54.443 54.840 0.028 0.000 0.846 134 L CB 1.128 43.202 42.059 0.024 0.000 1.111 134 L HN 0.369 nan 8.230 nan 0.000 0.475 135 G N 2.830 111.654 108.800 0.041 0.000 2.621 135 G HA2 0.377 4.337 3.960 -0.001 0.000 0.271 135 G HA3 0.377 4.337 3.960 -0.001 0.000 0.271 135 G C -2.447 172.474 174.900 0.035 0.000 1.236 135 G CA -0.940 44.185 45.100 0.042 0.000 0.958 135 G HN 0.423 nan 8.290 nan 0.000 0.512 136 P HA 0.087 nan 4.420 nan 0.000 0.270 136 P C -0.338 176.970 177.300 0.014 0.000 1.223 136 P CA -0.134 63.006 63.100 0.067 0.000 0.785 136 P CB 0.781 32.577 31.700 0.160 0.000 0.923 137 E N 2.889 123.102 120.200 0.020 0.000 2.376 137 E HA 0.037 4.386 4.350 -0.001 0.000 0.266 137 E C -1.343 175.245 176.600 -0.020 0.000 1.009 137 E CA -1.501 54.888 56.400 -0.019 0.000 0.902 137 E CB 0.207 29.903 29.700 -0.007 0.000 0.972 137 E HN 0.358 nan 8.360 nan 0.000 0.439 138 P HA -0.088 nan 4.420 nan 0.000 0.221 138 P C 0.941 178.321 177.300 0.133 0.000 1.150 138 P CA 0.928 63.910 63.100 -0.197 0.000 0.800 138 P CB 0.313 31.921 31.700 -0.153 0.000 0.787 139 L N -0.290 120.960 121.223 0.045 0.000 2.688 139 L HA 0.144 4.483 4.340 -0.001 0.000 0.234 139 L C 1.074 177.993 176.870 0.082 0.000 1.192 139 L CA -0.190 54.686 54.840 0.059 0.000 0.984 139 L CB -0.391 41.658 42.059 -0.016 0.000 1.232 139 L HN 0.020 nan 8.230 nan 0.000 0.465 140 S N -2.486 113.291 115.700 0.129 0.000 2.607 140 S HA 0.509 4.979 4.470 -0.001 0.000 0.303 140 S C -2.038 172.657 174.600 0.157 0.000 1.086 140 S CA -1.351 56.917 58.200 0.113 0.000 0.995 140 S CB 1.849 65.101 63.200 0.086 0.000 1.084 140 S HN -0.190 nan 8.310 nan 0.000 0.507 141 P HA 0.055 nan 4.420 nan 0.000 0.222 141 P C 1.313 178.672 177.300 0.098 0.000 1.147 141 P CA 1.344 64.498 63.100 0.090 0.000 0.790 141 P CB -0.198 31.532 31.700 0.051 0.000 0.780 142 A N -1.285 121.605 122.820 0.117 0.000 2.121 142 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 142 A C 0.923 178.632 177.584 0.209 0.000 1.154 142 A CA 0.363 52.473 52.037 0.121 0.000 0.679 142 A CB -1.390 17.672 19.000 0.103 0.000 0.795 142 A HN 0.267 nan 8.150 nan 0.000 0.458 143 F N 1.792 121.797 119.950 0.092 0.000 2.350 143 F HA 0.458 4.985 4.527 -0.000 0.000 0.365 143 F C 0.378 176.318 175.800 0.233 0.000 1.122 143 F CA -0.188 57.903 58.000 0.151 0.000 1.139 143 F CB 0.644 39.743 39.000 0.165 0.000 1.220 143 F HN 0.145 nan 8.300 nan 0.000 0.499 144 S N 4.880 120.376 115.700 -0.340 0.000 2.627 144 S HA 0.551 5.020 4.470 -0.001 0.000 0.283 144 S C -2.525 171.643 174.600 -0.720 0.000 1.127 144 S CA -1.497 56.341 58.200 -0.603 0.000 0.863 144 S CB 2.029 65.051 63.200 -0.297 0.000 1.121 144 S HN 0.305 nan 8.310 nan 0.000 0.479 145 P HA 0.043 nan 4.420 nan 0.000 0.220 145 P C 1.488 178.642 177.300 -0.244 0.000 1.148 145 P CA 1.712 64.537 63.100 -0.458 0.000 0.803 145 P CB -0.191 31.285 31.700 -0.375 0.000 0.782 146 A N -0.537 122.153 122.820 -0.218 0.000 1.902 146 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 146 A C 2.355 179.891 177.584 -0.080 0.000 1.181 146 A CA 1.715 53.679 52.037 -0.121 0.000 0.623 146 A CB -1.677 17.262 19.000 -0.101 0.000 0.818 146 A HN 0.029 nan 8.150 nan 0.000 0.443 147 V N -0.411 119.454 119.914 -0.082 0.000 2.261 147 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 147 V C 2.498 178.609 176.094 0.028 0.000 1.047 147 V CA 2.055 64.356 62.300 0.000 0.000 1.015 147 V CB -0.692 31.173 31.823 0.070 0.000 0.642 147 V HN 0.556 nan 8.190 nan 0.000 0.446 148 L N 0.478 121.703 121.223 0.003 0.000 2.042 148 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 148 L C 2.446 179.326 176.870 0.016 0.000 1.076 148 L CA 2.409 57.280 54.840 0.051 0.000 0.749 148 L CB -1.051 41.025 42.059 0.028 0.000 0.893 148 L HN 0.274 nan 8.230 nan 0.000 0.432 149 A N -0.831 121.977 122.820 -0.022 0.000 1.930 149 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 149 A C 2.335 179.914 177.584 -0.008 0.000 1.175 149 A CA 1.821 53.846 52.037 -0.020 0.000 0.627 149 A CB -1.008 17.968 19.000 -0.039 0.000 0.815 149 A HN 0.495 nan 8.150 nan 0.000 0.443 150 E N 0.165 120.362 120.200 -0.006 0.000 2.118 150 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 150 E C 2.111 178.717 176.600 0.010 0.000 0.992 150 E CA 1.651 58.052 56.400 0.001 0.000 0.804 150 E CB -0.582 29.120 29.700 0.004 0.000 0.741 150 E HN 0.534 nan 8.360 nan 0.000 0.458 151 R N -0.610 119.902 120.500 0.021 0.000 2.100 151 R HA 0.274 4.614 4.340 -0.001 0.000 0.220 151 R C 2.667 178.979 176.300 0.019 0.000 1.091 151 R CA 1.170 57.286 56.100 0.026 0.000 0.986 151 R CB -0.713 29.612 30.300 0.041 0.000 0.888 151 R HN 0.481 nan 8.270 nan 0.000 0.444 152 A N 1.371 124.201 122.820 0.016 0.000 1.873 152 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 152 A C 2.299 179.886 177.584 0.005 0.000 1.186 152 A CA 1.827 53.870 52.037 0.011 0.000 0.616 152 A CB -0.796 18.209 19.000 0.008 0.000 0.823 152 A HN 0.171 nan 8.150 nan 0.000 0.442 153 V N -1.852 118.062 119.914 0.002 0.000 2.594 153 V HA -0.204 3.915 4.120 -0.001 0.000 0.253 153 V C 1.777 177.872 176.094 0.001 0.000 1.069 153 V CA 2.388 64.687 62.300 -0.001 0.000 1.082 153 V CB -0.871 30.950 31.823 -0.004 0.000 0.680 153 V HN 0.518 nan 8.190 nan 0.000 0.469 154 K N 0.290 120.692 120.400 0.004 0.000 2.432 154 K HA 0.131 4.450 4.320 -0.001 0.000 0.196 154 K C 0.953 177.556 176.600 0.006 0.000 1.038 154 K CA 0.849 57.139 56.287 0.005 0.000 0.986 154 K CB 0.095 32.599 32.500 0.007 0.000 0.782 154 K HN 0.593 nan 8.250 nan 0.000 0.485 155 T N -1.016 113.542 114.554 0.006 0.000 2.907 155 T HA 0.409 4.758 4.350 -0.001 0.000 0.292 155 T C 0.309 175.011 174.700 0.004 0.000 1.043 155 T CA -0.464 61.640 62.100 0.007 0.000 1.003 155 T CB 1.776 70.650 68.868 0.010 0.000 1.084 155 T HN -0.005 nan 8.240 nan 0.000 0.483 156 K N 2.374 122.776 120.400 0.004 0.000 2.367 156 K HA 0.267 4.586 4.320 -0.001 0.000 0.194 156 K C 0.983 177.584 176.600 0.002 0.000 1.027 156 K CA 0.410 56.698 56.287 0.002 0.000 1.075 156 K CB -0.318 32.183 32.500 0.002 0.000 0.845 156 K HN 0.811 nan 8.250 nan 0.000 0.529 157 R N 0.634 121.137 120.500 0.004 0.000 2.652 157 R HA 0.378 4.718 4.340 -0.001 0.000 0.271 157 R C 0.424 176.726 176.300 0.003 0.000 1.129 157 R CA 0.108 56.210 56.100 0.005 0.000 1.200 157 R CB 0.254 30.559 30.300 0.009 0.000 1.146 157 R HN 0.139 nan 8.270 nan 0.000 0.581 158 S N -0.205 115.496 115.700 0.002 0.000 2.579 158 S HA -0.043 4.426 4.470 -0.001 0.000 0.275 158 S C 1.104 175.706 174.600 0.004 0.000 1.345 158 S CA -0.463 57.736 58.200 -0.002 0.000 1.031 158 S CB 1.568 64.765 63.200 -0.005 0.000 0.892 158 S HN 0.577 nan 8.310 nan 0.000 0.529 159 V N 2.495 122.409 119.914 0.000 0.000 2.594 159 V HA -0.133 3.987 4.120 -0.001 0.000 0.253 159 V C 2.486 178.587 176.094 0.011 0.000 1.069 159 V CA 2.438 64.741 62.300 0.005 0.000 1.082 159 V CB -0.988 30.836 31.823 0.001 0.000 0.680 159 V HN 1.075 nan 8.190 nan 0.000 0.469 160 K N 0.440 120.851 120.400 0.017 0.000 2.002 160 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 160 K C 2.161 178.783 176.600 0.036 0.000 1.048 160 K CA 1.895 58.204 56.287 0.036 0.000 0.930 160 K CB -0.654 31.874 32.500 0.047 0.000 0.714 160 K HN 0.490 nan 8.250 nan 0.000 0.438 161 A N 1.013 123.851 122.820 0.030 0.000 1.978 161 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 161 A C 2.094 179.696 177.584 0.029 0.000 1.170 161 A CA 1.568 53.624 52.037 0.031 0.000 0.636 161 A CB -0.690 18.325 19.000 0.024 0.000 0.810 161 A HN 0.436 nan 8.150 nan 0.000 0.448 162 L N -0.430 120.806 121.223 0.022 0.000 2.046 162 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 162 L C 2.139 179.018 176.870 0.016 0.000 1.077 162 L CA 1.718 56.570 54.840 0.020 0.000 0.747 162 L CB -0.296 41.773 42.059 0.017 0.000 0.896 162 L HN 0.407 nan 8.230 nan 0.000 0.432 163 L N -1.520 119.703 121.223 -0.000 0.000 2.418 163 L HA -0.068 4.271 4.340 -0.001 0.000 0.218 163 L C 2.167 179.044 176.870 0.011 0.000 1.125 163 L CA 0.330 55.145 54.840 -0.043 0.000 0.835 163 L CB -0.323 41.666 42.059 -0.116 0.000 0.953 163 L HN 0.265 nan 8.230 nan 0.000 0.454 164 L N -0.733 120.520 121.223 0.049 0.000 2.395 164 L HA -0.024 4.315 4.340 -0.001 0.000 0.218 164 L C 0.796 177.712 176.870 0.077 0.000 1.130 164 L CA 0.151 55.041 54.840 0.083 0.000 0.826 164 L CB -0.222 41.884 42.059 0.079 0.000 0.941 164 L HN 0.165 nan 8.230 nan 0.000 0.451 165 D N 0.502 120.937 120.400 0.058 0.000 2.346 165 D HA -0.042 4.597 4.640 -0.001 0.000 0.260 165 D C 0.980 177.321 176.300 0.067 0.000 1.252 165 D CA 0.097 54.132 54.000 0.059 0.000 0.895 165 D CB 1.072 41.899 40.800 0.046 0.000 1.097 165 D HN 0.055 nan 8.370 nan 0.000 0.489 166 Q N 2.062 121.913 119.800 0.085 0.000 2.364 166 Q HA -0.089 4.250 4.340 -0.001 0.000 0.207 166 Q C 1.822 177.871 176.000 0.080 0.000 0.970 166 Q CA 1.032 56.894 55.803 0.099 0.000 0.888 166 Q CB -0.419 28.406 28.738 0.145 0.000 0.951 166 Q HN 0.704 nan 8.270 nan 0.000 0.469 167 T N -2.972 111.622 114.554 0.066 0.000 3.023 167 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 167 T C 1.953 176.683 174.700 0.051 0.000 1.093 167 T CA 0.725 62.856 62.100 0.052 0.000 1.129 167 T CB -0.200 68.694 68.868 0.043 0.000 0.899 167 T HN -0.002 nan 8.240 nan 0.000 0.491 168 V N 0.550 120.495 119.914 0.053 0.000 2.302 168 V HA 0.257 4.377 4.120 -0.001 0.000 0.243 168 V C 1.185 177.319 176.094 0.068 0.000 1.036 168 V CA 1.057 63.395 62.300 0.063 0.000 1.020 168 V CB 0.125 31.982 31.823 0.057 0.000 0.657 168 V HN 0.528 nan 8.190 nan 0.000 0.453 169 V N -1.202 118.726 119.914 0.023 0.000 3.000 169 V HA 0.781 4.901 4.120 -0.001 0.000 0.300 169 V C -1.287 174.804 176.094 -0.004 0.000 1.251 169 V CA -0.313 61.950 62.300 -0.061 0.000 0.972 169 V CB 1.807 33.451 31.823 -0.298 0.000 1.065 169 V HN 0.307 nan 8.190 nan 0.000 0.431 170 A N 3.817 126.631 122.820 -0.010 0.000 2.290 170 A HA 0.835 5.154 4.320 -0.001 0.000 0.310 170 A C 1.108 178.696 177.584 0.008 0.000 1.202 170 A CA 0.479 52.538 52.037 0.037 0.000 0.837 170 A CB 0.874 19.901 19.000 0.044 0.000 1.139 170 A HN 2.579 nan 8.150 nan 0.000 0.509 171 G N 1.064 109.874 108.800 0.016 0.000 2.480 171 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.193 171 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.193 171 G C -0.095 174.693 174.900 -0.187 0.000 1.004 171 G CA -0.386 44.632 45.100 -0.137 0.000 0.696 171 G HN 0.549 nan 8.290 nan 0.000 0.478 172 F N 1.929 121.841 119.950 -0.064 0.000 2.396 172 F HA 0.647 5.173 4.527 -0.001 0.000 0.343 172 F C 1.125 176.951 175.800 0.044 0.000 1.104 172 F CA 0.602 58.602 58.000 -0.001 0.000 1.161 172 F CB 1.751 40.751 39.000 0.000 0.000 1.146 172 F HN 0.272 nan 8.300 nan 0.000 0.522 173 G N 0.464 109.410 108.800 0.243 0.000 3.140 173 G HA2 0.296 4.256 3.960 -0.001 0.000 0.271 173 G HA3 0.296 4.256 3.960 -0.001 0.000 0.271 173 G C 0.312 175.292 174.900 0.132 0.000 1.370 173 G CA -0.573 44.620 45.100 0.155 0.000 1.014 173 G HN 0.770 nan 8.290 nan 0.000 0.541 174 C N -0.554 118.788 119.300 0.070 0.000 2.398 174 C HA -0.105 4.354 4.460 -0.001 0.000 0.276 174 C C 2.916 177.891 174.990 -0.026 0.000 1.222 174 C CA 0.843 59.908 59.018 0.080 0.000 1.746 174 C CB -1.253 26.568 27.740 0.135 0.000 2.039 174 C HN 0.532 nan 8.230 nan 0.000 0.470 175 I N -0.652 119.708 120.570 -0.351 0.000 2.099 175 I HA -0.278 3.892 4.170 -0.001 0.000 0.239 175 I C 2.251 178.173 176.117 -0.325 0.000 1.066 175 I CA 2.171 63.054 61.300 -0.696 0.000 1.324 175 I CB -0.736 36.618 38.000 -1.076 0.000 1.037 175 I HN 0.374 nan 8.210 nan 0.000 0.401 176 Y N -0.060 120.252 120.300 0.020 0.000 2.395 176 Y HA -0.081 4.468 4.550 -0.001 0.000 0.293 176 Y C 2.485 178.566 175.900 0.302 0.000 1.123 176 Y CA 0.401 58.592 58.100 0.151 0.000 1.227 176 Y CB -0.443 38.036 38.460 0.033 0.000 1.012 176 Y HN -0.092 nan 8.280 nan 0.000 0.552 177 V N 0.184 120.326 119.914 0.381 0.000 2.261 177 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 177 V C 1.745 177.977 176.094 0.231 0.000 1.047 177 V CA 2.175 64.629 62.300 0.256 0.000 1.015 177 V CB -0.503 31.430 31.823 0.182 0.000 0.642 177 V HN 0.333 nan 8.190 nan 0.000 0.446 178 D N -0.358 120.184 120.400 0.236 0.000 2.123 178 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 178 D C 2.304 178.790 176.300 0.310 0.000 0.992 178 D CA 1.100 55.268 54.000 0.281 0.000 0.833 178 D CB -0.217 40.793 40.800 0.350 0.000 0.954 178 D HN 0.406 nan 8.370 nan 0.000 0.455 179 E N 0.340 120.722 120.200 0.303 0.000 2.072 179 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 179 E C 2.245 179.093 176.600 0.413 0.000 0.985 179 E CA 0.541 57.170 56.400 0.382 0.000 0.801 179 E CB -0.327 29.617 29.700 0.408 0.000 0.750 179 E HN 0.134 nan 8.360 nan 0.000 0.452 180 S N 1.153 117.066 115.700 0.354 0.000 2.368 180 S HA -0.072 4.397 4.470 -0.001 0.000 0.225 180 S C 2.167 176.891 174.600 0.205 0.000 1.030 180 S CA 0.701 59.068 58.200 0.278 0.000 0.999 180 S CB -0.221 63.117 63.200 0.230 0.000 0.844 180 S HN 0.175 nan 8.310 nan 0.000 0.459 181 L N -0.012 121.333 121.223 0.203 0.000 2.083 181 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 181 L C 2.241 179.210 176.870 0.166 0.000 1.083 181 L CA 1.327 56.259 54.840 0.154 0.000 0.752 181 L CB -0.489 41.661 42.059 0.153 0.000 0.899 181 L HN 0.292 nan 8.230 nan 0.000 0.433 182 F N 1.084 121.102 119.950 0.113 0.000 2.075 182 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 182 F C 2.673 178.473 175.800 0.000 0.000 1.113 182 F CA 1.532 59.578 58.000 0.077 0.000 1.218 182 F CB -0.218 38.847 39.000 0.109 0.000 0.984 182 F HN -0.169 nan 8.300 nan 0.000 0.472 183 R N 0.068 120.614 120.500 0.075 0.000 2.159 183 R HA -0.079 4.261 4.340 -0.001 0.000 0.237 183 R C 2.030 178.247 176.300 -0.138 0.000 1.131 183 R CA 1.052 57.100 56.100 -0.088 0.000 0.982 183 R CB -0.612 29.773 30.300 0.143 0.000 0.868 183 R HN 0.398 nan 8.270 nan 0.000 0.453 184 A N -0.096 122.684 122.820 -0.067 0.000 2.275 184 A HA 0.269 4.588 4.320 -0.001 0.000 0.212 184 A C 1.244 178.771 177.584 -0.094 0.000 1.201 184 A CA 0.474 52.480 52.037 -0.053 0.000 0.843 184 A CB 0.108 19.110 19.000 0.004 0.000 0.873 184 A HN 0.370 nan 8.150 nan 0.000 0.492 185 G N -0.368 108.329 108.800 -0.172 0.000 2.221 185 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.265 185 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.265 185 G C -0.095 174.763 174.900 -0.069 0.000 1.041 185 G CA 0.608 45.610 45.100 -0.163 0.000 0.807 185 G HN 0.520 nan 8.290 nan 0.000 0.502 186 I N 0.154 120.706 120.570 -0.029 0.000 2.418 186 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 186 I C 0.816 176.940 176.117 0.012 0.000 1.008 186 I CA -1.083 60.213 61.300 -0.007 0.000 1.104 186 I CB 1.633 39.632 38.000 -0.002 0.000 1.264 186 I HN -0.050 nan 8.210 nan 0.000 0.438 187 L N 8.444 129.658 121.223 -0.015 0.000 2.499 187 L HA 0.090 4.430 4.340 -0.001 0.000 0.273 187 L C -0.992 175.833 176.870 -0.075 0.000 1.195 187 L CA -1.028 53.771 54.840 -0.069 0.000 0.882 187 L CB 0.498 42.487 42.059 -0.118 0.000 1.133 187 L HN 0.432 nan 8.230 nan 0.000 0.483 188 P HA -0.134 nan 4.420 nan 0.000 0.218 188 P C 1.155 178.416 177.300 -0.065 0.000 1.148 188 P CA 1.250 64.323 63.100 -0.044 0.000 0.822 188 P CB 0.204 31.893 31.700 -0.020 0.000 0.784 189 G N -0.377 108.349 108.800 -0.123 0.000 2.920 189 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.208 189 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.208 189 G C 0.853 175.718 174.900 -0.060 0.000 1.159 189 G CA -0.262 44.785 45.100 -0.089 0.000 0.784 189 G HN 0.145 nan 8.290 nan 0.000 0.535 190 R N 0.978 121.445 120.500 -0.055 0.000 2.585 190 R HA 0.087 4.426 4.340 -0.001 0.000 0.275 190 R C -2.529 173.757 176.300 -0.023 0.000 1.018 190 R CA -1.278 54.800 56.100 -0.036 0.000 1.072 190 R CB 0.041 30.324 30.300 -0.029 0.000 0.953 190 R HN 0.059 nan 8.270 nan 0.000 0.419 191 P HA -0.038 nan 4.420 nan 0.000 0.264 191 P C 0.240 177.535 177.300 -0.008 0.000 1.193 191 P CA 0.338 63.432 63.100 -0.011 0.000 0.763 191 P CB 0.630 32.324 31.700 -0.009 0.000 0.810 192 A N 4.892 127.710 122.820 -0.003 0.000 1.917 192 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 192 A C 2.118 179.701 177.584 -0.002 0.000 1.182 192 A CA 2.353 54.390 52.037 -0.000 0.000 0.633 192 A CB -1.621 17.382 19.000 0.005 0.000 0.819 192 A HN 0.543 nan 8.150 nan 0.000 0.448 193 A N 0.068 122.887 122.820 -0.002 0.000 2.070 193 A HA -0.021 4.299 4.320 -0.001 0.000 0.220 193 A C 2.324 179.904 177.584 -0.006 0.000 1.159 193 A CA 1.979 54.014 52.037 -0.003 0.000 0.656 193 A CB -0.823 18.175 19.000 -0.003 0.000 0.800 193 A HN 1.091 nan 8.150 nan 0.000 0.453 194 S N -1.079 114.616 115.700 -0.007 0.000 2.561 194 S HA 0.167 4.637 4.470 -0.001 0.000 0.225 194 S C 0.412 175.006 174.600 -0.010 0.000 0.977 194 S CA -0.168 58.027 58.200 -0.009 0.000 0.926 194 S CB -0.548 62.645 63.200 -0.010 0.000 0.769 194 S HN 0.156 nan 8.310 nan 0.000 0.533 195 L N 3.629 124.847 121.223 -0.009 0.000 2.416 195 L HA 0.353 4.693 4.340 -0.001 0.000 0.272 195 L C 0.839 177.702 176.870 -0.011 0.000 1.161 195 L CA 0.149 54.983 54.840 -0.010 0.000 0.845 195 L CB 0.823 42.878 42.059 -0.007 0.000 1.119 195 L HN 0.445 nan 8.230 nan 0.000 0.464 196 S N 0.845 116.537 115.700 -0.013 0.000 2.693 196 S HA 0.259 4.729 4.470 -0.001 0.000 0.276 196 S C 1.217 175.806 174.600 -0.018 0.000 1.192 196 S CA 0.022 58.214 58.200 -0.015 0.000 0.994 196 S CB 1.260 64.451 63.200 -0.014 0.000 1.012 196 S HN 0.590 nan 8.310 nan 0.000 0.550 197 S N 0.347 116.034 115.700 -0.021 0.000 2.383 197 S HA -0.146 4.323 4.470 -0.001 0.000 0.229 197 S C 2.008 176.592 174.600 -0.027 0.000 1.030 197 S CA 1.760 59.944 58.200 -0.027 0.000 1.002 197 S CB -0.605 62.578 63.200 -0.028 0.000 0.829 197 S HN 0.681 nan 8.310 nan 0.000 0.467 198 K N 0.582 120.969 120.400 -0.022 0.000 2.097 198 K HA 0.039 4.358 4.320 -0.001 0.000 0.205 198 K C 2.005 178.596 176.600 -0.016 0.000 1.050 198 K CA 1.679 57.954 56.287 -0.019 0.000 0.938 198 K CB -0.696 31.794 32.500 -0.017 0.000 0.718 198 K HN 0.745 nan 8.250 nan 0.000 0.442 199 E N -0.063 120.128 120.200 -0.015 0.000 2.072 199 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 199 E C 2.101 178.698 176.600 -0.005 0.000 0.985 199 E CA 1.343 57.737 56.400 -0.011 0.000 0.801 199 E CB -0.127 29.566 29.700 -0.012 0.000 0.750 199 E HN 0.283 nan 8.360 nan 0.000 0.452 200 I N 1.366 121.929 120.570 -0.011 0.000 2.163 200 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 200 I C 2.411 178.525 176.117 -0.005 0.000 1.085 200 I CA 1.540 62.833 61.300 -0.011 0.000 1.347 200 I CB -0.970 37.012 38.000 -0.030 0.000 1.044 200 I HN 0.185 nan 8.210 nan 0.000 0.408 201 E N 0.591 120.779 120.200 -0.021 0.000 2.077 201 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 201 E C 2.326 178.948 176.600 0.036 0.000 0.989 201 E CA 1.259 57.648 56.400 -0.018 0.000 0.800 201 E CB 0.036 29.715 29.700 -0.034 0.000 0.746 201 E HN 0.194 nan 8.360 nan 0.000 0.452 202 R N 0.270 120.783 120.500 0.021 0.000 2.073 202 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 202 R C 2.287 178.611 176.300 0.041 0.000 1.134 202 R CA 1.283 57.398 56.100 0.025 0.000 0.952 202 R CB -0.697 29.605 30.300 0.002 0.000 0.850 202 R HN 0.243 nan 8.270 nan 0.000 0.433 203 L N 0.549 121.795 121.223 0.039 0.000 2.042 203 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 203 L C 2.305 179.216 176.870 0.068 0.000 1.076 203 L CA 2.264 57.132 54.840 0.045 0.000 0.749 203 L CB -1.067 41.012 42.059 0.034 0.000 0.893 203 L HN 0.450 nan 8.230 nan 0.000 0.432 204 H N -0.062 118.993 119.070 -0.024 0.000 2.319 204 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 204 H C 1.965 177.305 175.328 0.020 0.000 1.092 204 H CA 2.346 58.359 56.048 -0.058 0.000 1.302 204 H CB 0.215 29.842 29.762 -0.225 0.000 1.373 204 H HN 0.554 nan 8.280 nan 0.000 0.497 205 E N 1.734 121.988 120.200 0.089 0.000 2.110 205 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 205 E C 2.119 178.741 176.600 0.038 0.000 0.988 205 E CA 1.420 57.856 56.400 0.059 0.000 0.804 205 E CB -0.334 29.416 29.700 0.084 0.000 0.745 205 E HN 0.573 nan 8.360 nan 0.000 0.458 206 E N -0.340 119.895 120.200 0.058 0.000 2.072 206 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 206 E C 2.308 178.993 176.600 0.141 0.000 0.982 206 E CA 1.041 57.500 56.400 0.099 0.000 0.803 206 E CB -0.359 29.399 29.700 0.096 0.000 0.755 206 E HN 0.636 nan 8.360 nan 0.000 0.453 207 M N 0.316 119.987 119.600 0.119 0.000 2.082 207 M HA -0.189 4.290 4.480 -0.001 0.000 0.258 207 M C 2.378 178.857 176.300 0.299 0.000 1.069 207 M CA 1.379 56.804 55.300 0.208 0.000 1.102 207 M CB -0.442 32.184 32.600 0.043 0.000 1.336 207 M HN -0.048 nan 8.290 nan 0.000 0.404 208 V N 0.138 120.130 119.914 0.131 0.000 2.407 208 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 208 V C 2.577 178.711 176.094 0.067 0.000 1.055 208 V CA 1.953 64.306 62.300 0.089 0.000 1.049 208 V CB -1.220 30.589 31.823 -0.025 0.000 0.662 208 V HN 0.528 nan 8.190 nan 0.000 0.455 209 A N -0.200 122.669 122.820 0.081 0.000 1.873 209 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 209 A C 2.415 180.059 177.584 0.100 0.000 1.186 209 A CA 2.340 54.429 52.037 0.087 0.000 0.616 209 A CB -1.022 18.043 19.000 0.108 0.000 0.823 209 A HN 0.477 nan 8.150 nan 0.000 0.442 210 T N 0.144 114.794 114.554 0.159 0.000 2.684 210 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 210 T C 1.798 176.430 174.700 -0.114 0.000 1.036 210 T CA 1.718 63.931 62.100 0.190 0.000 1.148 210 T CB -0.341 68.728 68.868 0.335 0.000 0.863 210 T HN 0.271 nan 8.240 nan 0.000 0.436 211 I N 1.369 121.832 120.570 -0.179 0.000 2.315 211 I HA 0.001 4.170 4.170 -0.001 0.000 0.248 211 I C 2.527 178.415 176.117 -0.382 0.000 1.117 211 I CA 0.911 61.911 61.300 -0.499 0.000 1.404 211 I CB -0.899 36.767 38.000 -0.558 0.000 1.071 211 I HN 0.288 nan 8.210 nan 0.000 0.419 212 G N -0.407 108.281 108.800 -0.187 0.000 2.421 212 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 212 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 212 G C 1.537 176.367 174.900 -0.117 0.000 1.171 212 G CA 0.784 45.809 45.100 -0.126 0.000 0.775 212 G HN 0.472 nan 8.290 nan 0.000 0.543 213 E N 0.696 120.857 120.200 -0.066 0.000 2.106 213 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 213 E C 2.907 179.473 176.600 -0.057 0.000 0.984 213 E CA 0.682 57.096 56.400 0.024 0.000 0.806 213 E CB -0.201 29.634 29.700 0.224 0.000 0.750 213 E HN 0.403 nan 8.360 nan 0.000 0.458 214 A N 1.194 123.743 122.820 -0.451 0.000 1.902 214 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 214 A C 2.535 179.925 177.584 -0.324 0.000 1.181 214 A CA 1.219 52.826 52.037 -0.717 0.000 0.623 214 A CB -0.738 17.513 19.000 -1.248 0.000 0.818 214 A HN 0.124 nan 8.150 nan 0.000 0.443 215 V N -0.635 119.092 119.914 -0.312 0.000 2.343 215 V HA -0.340 3.780 4.120 -0.001 0.000 0.247 215 V C 3.293 179.324 176.094 -0.106 0.000 1.051 215 V CA 2.770 64.947 62.300 -0.204 0.000 1.036 215 V CB -1.068 30.634 31.823 -0.202 0.000 0.654 215 V HN 0.717 nan 8.190 nan 0.000 0.451 216 M N -0.718 118.836 119.600 -0.076 0.000 2.296 216 M HA -0.063 4.417 4.480 -0.001 0.000 0.265 216 M C 1.941 178.245 176.300 0.008 0.000 1.064 216 M CA 1.902 57.186 55.300 -0.027 0.000 1.109 216 M CB -1.152 31.440 32.600 -0.014 0.000 1.396 216 M HN 0.393 nan 8.290 nan 0.000 0.430 217 K N -0.156 120.264 120.400 0.034 0.000 2.410 217 K HA 0.412 4.732 4.320 -0.001 0.000 0.200 217 K C 1.206 177.857 176.600 0.084 0.000 1.023 217 K CA 0.327 56.671 56.287 0.096 0.000 1.149 217 K CB -0.079 32.545 32.500 0.205 0.000 0.859 217 K HN 0.780 nan 8.250 nan 0.000 0.514 218 G N 1.297 110.113 108.800 0.027 0.000 2.153 218 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 218 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 218 G C 0.509 175.421 174.900 0.020 0.000 0.994 218 G CA 0.222 45.333 45.100 0.017 0.000 0.698 218 G HN 0.704 nan 8.290 nan 0.000 0.521 219 G N -1.680 107.129 108.800 0.015 0.000 2.681 219 G HA2 0.249 4.208 3.960 -0.001 0.000 0.220 219 G HA3 0.249 4.208 3.960 -0.001 0.000 0.220 219 G C -0.060 174.925 174.900 0.142 0.000 1.353 219 G CA 0.216 45.339 45.100 0.038 0.000 0.872 219 G HN 1.656 nan 8.290 nan 0.000 0.557 220 S N 0.147 115.932 115.700 0.143 0.000 2.537 220 S HA 0.906 5.375 4.470 -0.001 0.000 0.301 220 S C 0.747 175.366 174.600 0.032 0.000 1.092 220 S CA 0.702 58.965 58.200 0.104 0.000 1.048 220 S CB 1.478 64.729 63.200 0.085 0.000 1.053 220 S HN 1.612 nan 8.310 nan 0.000 0.501 233 G N -0.176 108.652 108.800 0.046 0.000 2.667 233 G HA2 0.439 4.398 3.960 -0.001 0.000 0.250 233 G HA3 0.439 4.398 3.960 -0.001 0.000 0.250 233 G C 0.721 175.664 174.900 0.071 0.000 1.212 233 G CA 1.195 46.334 45.100 0.065 0.000 0.874 233 G HN 1.450 nan 8.290 nan 0.000 0.561 234 T N -2.934 111.690 114.554 0.117 0.000 3.130 234 T HA 0.094 4.443 4.350 -0.001 0.000 0.288 234 T C 1.409 176.194 174.700 0.142 0.000 0.936 234 T CA -0.151 62.022 62.100 0.121 0.000 0.897 234 T CB -0.212 68.813 68.868 0.262 0.000 1.178 234 T HN 0.291 nan 8.240 nan 0.000 0.543 235 F N 3.340 123.325 119.950 0.057 0.000 2.408 235 F HA -0.036 4.491 4.527 -0.001 0.000 0.300 235 F C 2.585 178.411 175.800 0.043 0.000 1.090 235 F CA 1.191 59.273 58.000 0.138 0.000 1.427 235 F CB 0.118 39.195 39.000 0.128 0.000 1.070 235 F HN 0.196 nan 8.300 nan 0.000 0.549 236 Q N -0.534 119.208 119.800 -0.097 0.000 2.291 236 Q HA -0.227 4.112 4.340 -0.001 0.000 0.205 236 Q C 1.083 176.882 176.000 -0.335 0.000 0.970 236 Q CA 1.857 57.528 55.803 -0.220 0.000 0.876 236 Q CB -1.395 27.204 28.738 -0.231 0.000 0.935 236 Q HN 0.578 nan 8.270 nan 0.000 0.455 237 H N -0.499 118.449 119.070 -0.204 0.000 2.555 237 H HA 0.072 4.627 4.556 -0.001 0.000 0.269 237 H C 0.289 175.223 175.328 -0.656 0.000 0.988 237 H CA 0.865 56.681 56.048 -0.386 0.000 1.178 237 H CB 0.068 29.588 29.762 -0.403 0.000 1.373 237 H HN 0.492 nan 8.280 nan 0.000 0.588 238 H N -0.267 118.550 119.070 -0.422 0.000 2.475 238 H HA 0.257 4.812 4.556 -0.001 0.000 0.276 238 H C -0.429 174.442 175.328 -0.762 0.000 1.126 238 H CA -0.251 55.402 56.048 -0.659 0.000 1.023 238 H CB 0.401 29.637 29.762 -0.877 0.000 1.669 238 H HN 0.137 nan 8.280 nan 0.000 0.573 239 L N 0.935 121.889 121.223 -0.449 0.000 2.290 239 L HA 0.109 4.448 4.340 -0.001 0.000 0.284 239 L C 0.381 177.030 176.870 -0.369 0.000 1.078 239 L CA -0.277 54.386 54.840 -0.294 0.000 0.815 239 L CB 0.738 42.711 42.059 -0.143 0.000 1.162 239 L HN 0.351 nan 8.230 nan 0.000 0.435 240 Y N 2.192 122.372 120.300 -0.199 0.000 2.347 240 Y HA -0.074 4.476 4.550 -0.001 0.000 0.294 240 Y C 1.780 177.384 175.900 -0.495 0.000 1.117 240 Y CA 1.070 58.903 58.100 -0.444 0.000 1.184 240 Y CB 0.286 38.240 38.460 -0.843 0.000 1.047 240 Y HN 0.528 nan 8.280 nan 0.000 0.546 241 V N -5.184 114.627 119.914 -0.171 0.000 3.305 241 V HA 0.212 4.331 4.120 -0.001 0.000 0.247 241 V C 0.035 176.057 176.094 -0.120 0.000 1.426 241 V CA -0.394 61.833 62.300 -0.122 0.000 1.162 241 V CB -0.861 30.949 31.823 -0.021 0.000 0.961 241 V HN 0.032 nan 8.190 nan 0.000 0.449 242 Y N 3.793 123.947 120.300 -0.243 0.000 2.650 242 Y HA 0.481 5.030 4.550 -0.001 0.000 0.331 242 Y C 1.389 176.944 175.900 -0.576 0.000 1.165 242 Y CA 1.246 59.021 58.100 -0.541 0.000 1.473 242 Y CB 0.381 38.646 38.460 -0.326 0.000 1.224 242 Y HN 0.695 nan 8.280 nan 0.000 0.533 243 G N 5.295 113.134 108.800 -1.602 0.000 2.155 243 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 243 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 243 G C 0.908 175.612 174.900 -0.327 0.000 0.983 243 G CA 0.452 45.074 45.100 -0.797 0.000 0.676 243 G HN 0.706 nan 8.290 nan 0.000 0.528 244 R N 0.305 120.654 120.500 -0.250 0.000 2.468 244 R HA 0.107 4.446 4.340 -0.001 0.000 0.280 244 R C 1.081 177.339 176.300 -0.069 0.000 0.963 244 R CA 0.103 56.123 56.100 -0.132 0.000 1.083 244 R CB 0.238 30.458 30.300 -0.133 0.000 1.200 244 R HN 0.724 nan 8.270 nan 0.000 0.541 245 Q N 0.713 120.504 119.800 -0.014 0.000 2.304 245 Q HA -0.035 4.305 4.340 -0.001 0.000 0.315 245 Q C 0.705 176.676 176.000 -0.048 0.000 1.075 245 Q CA 1.485 57.275 55.803 -0.022 0.000 0.988 245 Q CB 0.501 29.233 28.738 -0.011 0.000 1.146 245 Q HN 0.372 nan 8.270 nan 0.000 0.383 246 G N 3.143 111.908 108.800 -0.058 0.000 2.253 246 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.251 246 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.251 246 G C -0.059 174.816 174.900 -0.042 0.000 0.998 246 G CA 0.281 45.353 45.100 -0.048 0.000 0.621 246 G HN 0.703 nan 8.290 nan 0.000 0.524 247 N N 1.959 120.630 118.700 -0.047 0.000 2.493 247 N HA 0.552 5.291 4.740 -0.001 0.000 0.275 247 N C -2.707 172.782 175.510 -0.035 0.000 1.186 247 N CA -1.428 51.597 53.050 -0.042 0.000 0.978 247 N CB 1.191 39.647 38.487 -0.052 0.000 1.184 247 N HN 0.080 nan 8.380 nan 0.000 0.487 248 P HA -0.004 nan 4.420 nan 0.000 0.268 248 P C -0.254 177.046 177.300 -0.000 0.000 1.205 248 P CA -0.418 62.678 63.100 -0.007 0.000 0.771 248 P CB 0.358 32.058 31.700 -0.000 0.000 0.858 249 C N 4.385 123.700 119.300 0.025 0.000 2.657 249 C HA 0.029 4.488 4.460 -0.001 0.000 0.420 249 C C 1.873 176.913 174.990 0.084 0.000 1.323 249 C CA 0.145 59.198 59.018 0.058 0.000 1.894 249 C CB -1.029 26.789 27.740 0.130 0.000 2.681 249 C HN 0.598 nan 8.230 nan 0.000 0.613 250 K N 2.551 123.020 120.400 0.115 0.000 2.439 250 K HA -0.021 4.298 4.320 -0.001 0.000 0.197 250 K C 1.943 178.660 176.600 0.195 0.000 1.041 250 K CA 1.180 57.554 56.287 0.145 0.000 0.970 250 K CB 0.145 32.749 32.500 0.174 0.000 0.773 250 K HN 0.672 nan 8.250 nan 0.000 0.479 251 R N -0.838 119.802 120.500 0.234 0.000 2.250 251 R HA 0.064 4.403 4.340 -0.001 0.000 0.194 251 R C 1.950 178.325 176.300 0.125 0.000 0.927 251 R CA 0.860 57.075 56.100 0.192 0.000 1.052 251 R CB 0.566 30.997 30.300 0.219 0.000 1.055 251 R HN 0.334 nan 8.270 nan 0.000 0.537 252 C N -3.544 115.830 119.300 0.123 0.000 4.100 252 C HA 0.506 4.966 4.460 -0.001 0.000 0.393 252 C C 1.400 176.430 174.990 0.066 0.000 1.619 252 C CA 0.178 59.246 59.018 0.083 0.000 1.976 252 C CB 0.712 28.500 27.740 0.081 0.000 2.992 252 C HN 0.550 nan 8.230 nan 0.000 0.694 253 G N 1.591 110.433 108.800 0.069 0.000 2.179 253 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 253 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 253 G C 0.042 174.962 174.900 0.035 0.000 0.977 253 G CA 0.656 45.783 45.100 0.044 0.000 0.641 253 G HN 0.738 nan 8.290 nan 0.000 0.533 254 T N 3.167 117.749 114.554 0.046 0.000 2.916 254 T HA 0.435 4.784 4.350 -0.001 0.000 0.303 254 T C -2.075 172.636 174.700 0.017 0.000 1.025 254 T CA -0.249 61.871 62.100 0.034 0.000 1.142 254 T CB 1.299 70.197 68.868 0.050 0.000 0.947 254 T HN 0.108 nan 8.240 nan 0.000 0.544 255 P HA 0.087 nan 4.420 nan 0.000 0.263 255 P C 0.012 177.279 177.300 -0.056 0.000 1.195 255 P CA -0.431 62.652 63.100 -0.028 0.000 0.762 255 P CB 0.153 31.834 31.700 -0.032 0.000 0.799 256 I N 3.278 123.808 120.570 -0.067 0.000 2.752 256 I HA -0.003 4.166 4.170 -0.001 0.000 0.287 256 I C 1.200 177.204 176.117 -0.187 0.000 1.188 256 I CA 0.488 61.720 61.300 -0.113 0.000 1.427 256 I CB -0.550 37.399 38.000 -0.084 0.000 1.365 256 I HN 0.408 nan 8.210 nan 0.000 0.585 257 E N 4.759 124.727 120.200 -0.388 0.000 2.221 257 E HA 0.445 4.794 4.350 -0.001 0.000 0.268 257 E C -0.603 175.716 176.600 -0.469 0.000 0.933 257 E CA -0.974 55.139 56.400 -0.478 0.000 0.809 257 E CB 2.562 31.857 29.700 -0.675 0.000 1.190 257 E HN 0.326 nan 8.360 nan 0.000 0.406 258 K N 1.894 122.137 120.400 -0.261 0.000 2.502 258 K HA 0.304 4.623 4.320 -0.001 0.000 0.254 258 K C -0.891 175.665 176.600 -0.073 0.000 0.947 258 K CA -0.192 55.962 56.287 -0.222 0.000 0.834 258 K CB 1.268 33.588 32.500 -0.301 0.000 1.112 258 K HN 0.686 nan 8.250 nan 0.000 0.427 259 T N -1.364 113.223 114.554 0.055 0.000 2.645 259 T HA 0.486 4.835 4.350 -0.001 0.000 0.273 259 T C -0.781 173.939 174.700 0.033 0.000 0.960 259 T CA -0.707 61.435 62.100 0.069 0.000 1.051 259 T CB 1.198 70.157 68.868 0.151 0.000 1.366 259 T HN 0.108 nan 8.240 nan 0.000 0.536 260 V N 1.631 121.563 119.914 0.031 0.000 2.334 260 V HA 0.565 4.685 4.120 -0.001 0.000 0.281 260 V C -0.642 175.464 176.094 0.019 0.000 1.016 260 V CA -0.640 61.671 62.300 0.019 0.000 0.832 260 V CB 1.038 32.869 31.823 0.014 0.000 0.999 260 V HN 0.752 nan 8.190 nan 0.000 0.439 261 V N 4.268 124.196 119.914 0.023 0.000 2.357 261 V HA 0.678 4.798 4.120 -0.001 0.000 0.284 261 V C 0.683 176.791 176.094 0.023 0.000 1.018 261 V CA 0.008 62.315 62.300 0.012 0.000 0.841 261 V CB 1.121 32.944 31.823 0.001 0.000 0.991 261 V HN 1.230 nan 8.190 nan 0.000 0.437 262 A N 4.253 127.083 122.820 0.017 0.000 2.846 262 A HA 0.050 4.370 4.320 -0.001 0.000 0.287 262 A C 1.704 179.304 177.584 0.026 0.000 1.469 262 A CA 1.198 53.247 52.037 0.021 0.000 0.757 262 A CB -1.602 17.413 19.000 0.026 0.000 1.033 262 A HN 2.608 nan 8.150 nan 0.000 0.516 263 G N -2.398 106.415 108.800 0.023 0.000 2.189 263 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.267 263 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.267 263 G C 0.179 175.098 174.900 0.032 0.000 0.975 263 G CA 1.040 46.154 45.100 0.024 0.000 0.644 263 G HN 1.247 nan 8.290 nan 0.000 0.537 264 R N 0.284 120.808 120.500 0.041 0.000 2.637 264 R HA 0.585 4.925 4.340 -0.001 0.000 0.291 264 R C 0.716 177.047 176.300 0.052 0.000 0.963 264 R CA -0.298 55.836 56.100 0.057 0.000 0.901 264 R CB 1.119 31.466 30.300 0.078 0.000 1.160 264 R HN 0.462 nan 8.270 nan 0.000 0.457 265 G N 1.441 110.271 108.800 0.050 0.000 2.202 265 G HA2 0.112 4.072 3.960 -0.001 0.000 0.251 265 G HA3 0.112 4.072 3.960 -0.001 0.000 0.251 265 G C -0.532 174.368 174.900 -0.000 0.000 1.219 265 G CA 0.460 45.555 45.100 -0.009 0.000 0.943 265 G HN 0.349 nan 8.290 nan 0.000 0.465 266 T N 2.492 116.996 114.554 -0.083 0.000 2.848 266 T HA 0.457 4.807 4.350 -0.001 0.000 0.285 266 T C -0.749 173.926 174.700 -0.042 0.000 0.995 266 T CA -0.432 61.698 62.100 0.049 0.000 0.970 266 T CB 1.220 70.160 68.868 0.119 0.000 0.976 266 T HN 0.619 nan 8.240 nan 0.000 0.441 267 H N 1.884 121.092 119.070 0.230 0.000 2.529 267 H HA 0.700 5.255 4.556 -0.001 0.000 0.348 267 H C -0.683 174.835 175.328 0.317 0.000 1.152 267 H CA -0.602 55.541 56.048 0.159 0.000 1.202 267 H CB 1.105 30.887 29.762 0.033 0.000 1.562 267 H HN 0.778 nan 8.280 nan 0.000 0.515 268 Y N -1.650 118.759 120.300 0.181 0.000 2.662 268 Y HA 0.394 4.944 4.550 -0.001 0.000 0.334 268 Y C -1.383 174.620 175.900 0.172 0.000 1.185 268 Y CA -1.549 56.665 58.100 0.190 0.000 1.074 268 Y CB 0.438 38.992 38.460 0.157 0.000 1.330 268 Y HN 0.851 nan 8.280 nan 0.000 0.458 269 C N 4.025 123.532 119.300 0.345 0.000 2.285 269 C HA 0.557 5.016 4.460 -0.001 0.000 0.335 269 C C -1.566 173.610 174.990 0.310 0.000 1.267 269 C CA -2.193 56.972 59.018 0.246 0.000 1.762 269 C CB 0.543 28.515 27.740 0.387 0.000 2.365 269 C HN 0.735 nan 8.230 nan 0.000 0.527 270 P HA -0.005 nan 4.420 nan 0.000 0.237 270 P C 1.248 178.643 177.300 0.158 0.000 1.178 270 P CA 0.869 64.125 63.100 0.261 0.000 0.766 270 P CB -0.102 31.709 31.700 0.184 0.000 0.876 271 R N -1.120 119.458 120.500 0.130 0.000 2.121 271 R HA 0.082 4.421 4.340 -0.001 0.000 0.206 271 R C 1.673 178.009 176.300 0.059 0.000 1.094 271 R CA 0.727 56.877 56.100 0.083 0.000 1.055 271 R CB -0.696 29.646 30.300 0.071 0.000 0.964 271 R HN 0.022 nan 8.270 nan 0.000 0.473 272 C N 1.187 120.530 119.300 0.071 0.000 2.435 272 C HA 0.070 4.529 4.460 -0.001 0.000 0.279 272 C C 0.781 175.723 174.990 -0.080 0.000 1.321 272 C CA 0.335 59.328 59.018 -0.042 0.000 1.752 272 C CB -0.602 27.063 27.740 -0.124 0.000 1.959 272 C HN 0.492 nan 8.230 nan 0.000 0.500 273 Q N 0.542 120.358 119.800 0.027 0.000 2.256 273 Q HA 0.484 4.823 4.340 -0.001 0.000 0.257 273 Q C -0.132 175.887 176.000 0.031 0.000 0.936 273 Q CA -0.115 55.703 55.803 0.026 0.000 0.903 273 Q CB 1.130 29.940 28.738 0.120 0.000 1.263 273 Q HN 0.433 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.499 120.500 -0.001 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535