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 2aeg_1_B DATA FIRST_RESID 2 DATA SEQUENCE CNLYRXEDKD WVSKWAQDAE SLINLXPAYQ XNPDQXGPIV RNTADGKKQL DATA SEQUENCE VHARWGLPSP IFVQKKAAEA RADKLKAKGK AFDINELIRX EPDRGVTNVR DATA SEQUENCE KLNLPHWTRW FGVEHRCLVP VTSFAEPDPA SKQEGGNVPN AWFARDEAKS DATA SEQUENCE LXFFAGIHVP QWKSVRKVRD GLTTDDLYGF LTTDPNDLVK PIHEKAXPVL DATA SEQUENCE LLTREETEIW XRAPWDEAKH LARPLPNDAL IILSREPYGS SIV 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.045 174.990 0.092 0.000 1.270 2 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 2 C CB 0.000 27.773 27.740 0.054 0.000 2.134 3 N N -0.043 118.713 118.700 0.093 0.000 2.299 3 N HA 0.575 5.315 4.740 0.000 0.000 0.246 3 N C -1.003 174.663 175.510 0.259 0.000 1.254 3 N CA 0.031 53.083 53.050 0.003 0.000 0.879 3 N CB 1.016 39.386 38.487 -0.196 0.000 1.214 3 N HN 0.723 nan 8.380 nan 0.000 0.510 4 L N 0.928 122.433 121.223 0.471 0.000 2.641 4 L HA 0.440 4.780 4.340 0.000 0.000 0.261 4 L C -1.959 175.164 176.870 0.420 0.000 0.926 4 L CA -0.894 54.163 54.840 0.361 0.000 0.917 4 L CB 0.556 42.648 42.059 0.054 0.000 1.361 4 L HN 0.201 nan 8.230 nan 0.000 0.417 5 Y N 2.342 122.854 120.300 0.353 0.000 2.764 5 Y HA 0.877 5.427 4.550 0.000 0.000 0.331 5 Y C -0.974 175.183 175.900 0.428 0.000 1.280 5 Y CA -1.181 57.173 58.100 0.423 0.000 1.065 5 Y CB 1.382 40.085 38.460 0.405 0.000 1.319 5 Y HN 0.600 nan 8.280 nan 0.000 0.453 9 D N 1.351 121.720 120.400 -0.052 0.000 2.365 9 D HA 0.118 4.758 4.640 0.000 0.000 0.237 9 D C 0.796 177.206 176.300 0.185 0.000 1.190 9 D CA 0.068 54.084 54.000 0.026 0.000 0.867 9 D CB 1.021 41.801 40.800 -0.033 0.000 1.050 9 D HN -0.124 nan 8.370 nan 0.000 0.491 10 K N 1.704 122.199 120.400 0.158 0.000 1.978 10 K HA -0.133 4.187 4.320 0.000 0.000 0.214 10 K C 0.667 177.424 176.600 0.261 0.000 1.049 10 K CA 1.101 57.499 56.287 0.184 0.000 0.939 10 K CB -0.076 32.483 32.500 0.098 0.000 0.721 10 K HN 0.296 nan 8.250 nan 0.000 0.441 11 D N 0.299 120.823 120.400 0.208 0.000 2.639 11 D HA 0.014 4.654 4.640 0.000 0.000 0.233 11 D C 0.373 176.822 176.300 0.249 0.000 1.161 11 D CA -0.488 53.609 54.000 0.162 0.000 1.003 11 D CB -0.121 40.733 40.800 0.090 0.000 1.034 11 D HN 0.339 nan 8.370 nan 0.000 0.514 12 W N 1.703 123.077 121.300 0.123 0.000 2.699 12 W HA 0.064 4.724 4.660 0.000 0.000 0.267 12 W C 0.858 177.544 176.519 0.279 0.000 1.182 12 W CA -0.071 57.409 57.345 0.224 0.000 1.453 12 W CB -0.984 28.574 29.460 0.164 0.000 1.054 12 W HN -0.051 nan 8.180 nan 0.000 0.595 13 V N 2.471 121.867 119.914 -0.864 0.000 2.380 13 V HA -0.362 3.758 4.120 0.000 0.000 0.251 13 V C 2.859 178.785 176.094 -0.280 0.000 1.063 13 V CA 2.829 64.647 62.300 -0.804 0.000 1.055 13 V CB -1.460 29.877 31.823 -0.810 0.000 0.657 13 V HN 0.371 nan 8.190 nan 0.000 0.455 14 S N 0.322 115.919 115.700 -0.171 0.000 2.402 14 S HA -0.236 4.234 4.470 0.000 0.000 0.233 14 S C 1.728 176.265 174.600 -0.105 0.000 1.030 14 S CA 2.062 60.199 58.200 -0.106 0.000 1.003 14 S CB -0.172 62.990 63.200 -0.063 0.000 0.813 14 S HN 0.883 nan 8.310 nan 0.000 0.477 15 K N -2.314 118.028 120.400 -0.097 0.000 2.413 15 K HA 0.227 4.547 4.320 0.000 0.000 0.204 15 K C 0.686 176.999 176.600 -0.479 0.000 1.041 15 K CA -0.302 55.813 56.287 -0.286 0.000 1.082 15 K CB -0.024 32.261 32.500 -0.358 0.000 0.871 15 K HN 0.462 nan 8.250 nan 0.000 0.535 16 W N -0.050 121.282 121.300 0.053 0.000 2.977 16 W HA 0.342 5.002 4.660 0.000 0.000 0.236 16 W C 0.880 177.400 176.519 0.001 0.000 1.053 16 W CA -0.063 57.346 57.345 0.108 0.000 1.375 16 W CB 1.223 30.927 29.460 0.408 0.000 0.814 16 W HN 0.100 nan 8.180 nan 0.000 0.713 17 A N 0.363 123.238 122.820 0.092 0.000 2.643 17 A HA 0.192 4.513 4.320 0.000 0.000 0.295 17 A C 1.137 178.665 177.584 -0.093 0.000 1.065 17 A CA -0.226 51.792 52.037 -0.031 0.000 0.986 17 A CB -0.164 18.749 19.000 -0.146 0.000 1.212 17 A HN 0.206 nan 8.150 nan 0.000 0.516 18 Q N 0.917 120.670 119.800 -0.078 0.000 2.084 18 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 18 Q C 0.964 176.924 176.000 -0.066 0.000 0.978 18 Q CA 1.920 57.671 55.803 -0.087 0.000 0.844 18 Q CB -0.006 28.681 28.738 -0.085 0.000 0.898 18 Q HN 0.731 nan 8.270 nan 0.000 0.426 19 D N -0.596 119.775 120.400 -0.049 0.000 2.324 19 D HA 0.113 4.753 4.640 0.000 0.000 0.235 19 D C -0.056 176.224 176.300 -0.034 0.000 1.095 19 D CA 0.232 54.210 54.000 -0.037 0.000 0.871 19 D CB 0.005 40.789 40.800 -0.026 0.000 0.906 19 D HN 0.250 nan 8.370 nan 0.000 0.522 20 A N 0.054 122.848 122.820 -0.044 0.000 2.256 20 A HA 0.435 4.755 4.320 0.000 0.000 0.318 20 A C -0.108 177.444 177.584 -0.053 0.000 1.103 20 A CA -0.711 51.299 52.037 -0.044 0.000 0.860 20 A CB 0.709 19.680 19.000 -0.048 0.000 1.182 20 A HN 0.115 nan 8.150 nan 0.000 0.501 21 E N 0.780 120.951 120.200 -0.049 0.000 1.986 21 E HA 0.234 4.584 4.350 0.000 0.000 0.264 21 E C -0.536 176.027 176.600 -0.061 0.000 1.023 21 E CA -0.083 56.288 56.400 -0.048 0.000 0.834 21 E CB 0.374 30.052 29.700 -0.037 0.000 1.111 21 E HN 0.486 nan 8.360 nan 0.000 0.417 22 S N 5.216 120.873 115.700 -0.072 0.000 3.455 22 S HA 0.084 4.554 4.470 0.000 0.000 0.288 22 S C 0.217 174.776 174.600 -0.068 0.000 1.231 22 S CA -0.548 57.601 58.200 -0.084 0.000 1.031 22 S CB -0.712 62.428 63.200 -0.100 0.000 1.570 22 S HN 0.527 nan 8.310 nan 0.000 0.519 23 L N 4.586 125.768 121.223 -0.067 0.000 2.959 23 L HA 0.718 5.058 4.340 0.000 0.000 0.236 23 L C -0.518 176.312 176.870 -0.066 0.000 1.296 23 L CA -0.602 54.207 54.840 -0.051 0.000 1.047 23 L CB -0.498 41.541 42.059 -0.034 0.000 1.395 23 L HN 0.472 nan 8.230 nan 0.000 0.492 24 I N -3.566 116.950 120.570 -0.091 0.000 3.066 24 I HA 0.528 4.699 4.170 0.000 0.000 0.307 24 I C -1.018 175.055 176.117 -0.074 0.000 1.366 24 I CA -1.020 60.197 61.300 -0.137 0.000 0.972 24 I CB 1.902 39.660 38.000 -0.404 0.000 1.307 24 I HN -0.120 nan 8.210 nan 0.000 0.470 25 N N 2.704 121.413 118.700 0.015 0.000 2.807 25 N HA 0.401 5.141 4.740 0.000 0.000 0.259 25 N C -0.368 175.274 175.510 0.221 0.000 1.149 25 N CA -0.328 52.792 53.050 0.116 0.000 1.042 25 N CB 0.100 38.681 38.487 0.157 0.000 1.367 25 N HN 0.548 nan 8.380 nan 0.000 0.516 29 A N -0.107 122.581 122.820 -0.219 0.000 2.572 29 A HA 0.765 5.085 4.320 0.000 0.000 0.295 29 A C -2.093 175.259 177.584 -0.388 0.000 1.072 29 A CA -0.539 51.391 52.037 -0.180 0.000 0.691 29 A CB 1.485 20.416 19.000 -0.116 0.000 1.291 29 A HN 0.013 nan 8.150 nan 0.000 0.404 30 Y N -0.015 120.255 120.300 -0.051 0.000 2.457 30 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 30 Y C 0.175 176.016 175.900 -0.098 0.000 0.994 30 Y CA -0.311 57.747 58.100 -0.071 0.000 1.031 30 Y CB 2.630 41.039 38.460 -0.085 0.000 1.246 30 Y HN 0.936 nan 8.280 nan 0.000 0.449 34 P HA 0.043 nan 4.420 nan 0.000 0.263 34 P C 0.207 177.458 177.300 -0.083 0.000 1.175 34 P CA 0.945 63.840 63.100 -0.342 0.000 0.761 34 P CB 0.249 31.719 31.700 -0.384 0.000 0.794 35 D N -0.171 120.189 120.400 -0.067 0.000 3.079 35 D HA -0.196 4.444 4.640 0.000 0.000 0.214 35 D C -0.231 176.138 176.300 0.115 0.000 1.145 35 D CA 1.397 55.414 54.000 0.029 0.000 0.958 35 D CB -0.986 39.813 40.800 -0.003 0.000 1.117 35 D HN 0.500 nan 8.370 nan 0.000 0.416 39 P HA 0.528 nan 4.420 nan 0.000 0.280 39 P C -0.271 176.898 177.300 -0.219 0.000 1.244 39 P CA -0.113 62.903 63.100 -0.139 0.000 0.784 39 P CB 1.328 32.947 31.700 -0.135 0.000 0.913 40 I N -0.442 120.048 120.570 -0.133 0.000 2.913 40 I HA 0.538 4.708 4.170 0.000 0.000 0.302 40 I C -1.451 174.661 176.117 -0.009 0.000 1.246 40 I CA -1.506 59.707 61.300 -0.145 0.000 1.010 40 I CB 2.509 40.296 38.000 -0.355 0.000 1.259 40 I HN -0.076 nan 8.210 nan 0.000 0.434 41 V N 4.651 124.588 119.914 0.038 0.000 2.313 41 V HA 0.497 4.617 4.120 0.000 0.000 0.278 41 V C 0.099 176.172 176.094 -0.036 0.000 1.017 41 V CA -0.429 61.888 62.300 0.029 0.000 0.823 41 V CB 1.141 33.020 31.823 0.093 0.000 1.010 41 V HN 0.879 nan 8.190 nan 0.000 0.443 42 R N 3.494 123.911 120.500 -0.139 0.000 2.758 42 R HA 0.614 4.955 4.340 0.000 0.000 0.265 42 R C -0.678 175.559 176.300 -0.105 0.000 1.016 42 R CA -0.925 55.028 56.100 -0.245 0.000 1.040 42 R CB 1.313 31.071 30.300 -0.903 0.000 1.152 42 R HN 0.445 nan 8.270 nan 0.000 0.503 43 N N 0.230 118.954 118.700 0.040 0.000 2.508 43 N HA 0.307 5.047 4.740 0.000 0.000 0.285 43 N C -0.873 174.692 175.510 0.092 0.000 1.144 43 N CA -0.247 52.844 53.050 0.069 0.000 0.978 43 N CB 1.966 40.506 38.487 0.088 0.000 1.180 43 N HN 0.546 nan 8.380 nan 0.000 0.484 44 T N 0.117 114.696 114.554 0.043 0.000 2.940 44 T HA 0.417 4.768 4.350 0.000 0.000 0.288 44 T C 1.353 176.070 174.700 0.028 0.000 1.033 44 T CA -0.610 61.512 62.100 0.036 0.000 1.033 44 T CB 1.668 70.546 68.868 0.017 0.000 1.079 44 T HN 0.484 nan 8.240 nan 0.000 0.496 45 A N 0.852 123.684 122.820 0.022 0.000 2.024 45 A HA -0.118 4.202 4.320 0.000 0.000 0.220 45 A C 1.713 179.312 177.584 0.026 0.000 1.164 45 A CA 1.639 53.692 52.037 0.026 0.000 0.643 45 A CB -0.583 18.436 19.000 0.031 0.000 0.806 45 A HN 0.781 nan 8.150 nan 0.000 0.451 46 D N -1.672 118.741 120.400 0.022 0.000 2.149 46 D HA 0.201 4.841 4.640 0.000 0.000 0.201 46 D C 1.632 177.942 176.300 0.017 0.000 0.972 46 D CA 1.710 55.721 54.000 0.018 0.000 0.835 46 D CB -0.094 40.714 40.800 0.014 0.000 0.966 46 D HN 0.612 nan 8.370 nan 0.000 0.476 47 G N -0.442 108.369 108.800 0.018 0.000 2.380 47 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 47 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 47 G C 0.565 175.473 174.900 0.014 0.000 1.001 47 G CA -0.228 44.883 45.100 0.017 0.000 0.668 47 G HN 0.247 nan 8.290 nan 0.000 0.483 48 K N 0.433 120.839 120.400 0.009 0.000 2.233 48 K HA 0.498 4.819 4.320 0.000 0.000 0.239 48 K C 0.055 176.655 176.600 0.000 0.000 1.064 48 K CA 0.116 56.405 56.287 0.002 0.000 0.884 48 K CB 0.302 32.800 32.500 -0.003 0.000 1.166 48 K HN 0.096 nan 8.250 nan 0.000 0.512 49 K N 1.733 122.128 120.400 -0.008 0.000 2.292 49 K HA 0.225 4.545 4.320 0.000 0.000 0.257 49 K C -0.821 175.760 176.600 -0.031 0.000 0.940 49 K CA -0.467 55.811 56.287 -0.015 0.000 0.811 49 K CB 1.912 34.409 32.500 -0.006 0.000 1.120 49 K HN 0.404 nan 8.250 nan 0.000 0.428 50 Q N 2.390 122.161 119.800 -0.049 0.000 2.333 50 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 50 Q C -1.051 174.907 176.000 -0.070 0.000 1.012 50 Q CA -0.713 55.053 55.803 -0.061 0.000 0.824 50 Q CB 2.482 31.178 28.738 -0.069 0.000 1.290 50 Q HN 0.395 nan 8.270 nan 0.000 0.449 51 L N 4.625 125.809 121.223 -0.065 0.000 2.264 51 L HA 0.557 4.898 4.340 0.000 0.000 0.287 51 L C -0.767 176.053 176.870 -0.083 0.000 1.039 51 L CA -0.601 54.205 54.840 -0.057 0.000 0.829 51 L CB 0.695 42.705 42.059 -0.081 0.000 1.211 51 L HN 0.554 nan 8.230 nan 0.000 0.427 52 V N 0.414 120.276 119.914 -0.087 0.000 3.182 52 V HA 0.539 4.659 4.120 0.000 0.000 0.308 52 V C -0.914 175.136 176.094 -0.074 0.000 1.240 52 V CA -0.986 61.246 62.300 -0.113 0.000 1.063 52 V CB 1.929 33.714 31.823 -0.062 0.000 1.076 52 V HN 0.680 nan 8.190 nan 0.000 0.446 53 H N 0.365 119.440 119.070 0.009 0.000 2.481 53 H HA 0.877 5.433 4.556 0.000 0.000 0.339 53 H C 0.121 175.470 175.328 0.034 0.000 1.131 53 H CA 0.146 56.200 56.048 0.010 0.000 1.301 53 H CB 1.816 31.621 29.762 0.071 0.000 1.476 53 H HN 1.194 nan 8.280 nan 0.000 0.529 54 A N 2.508 125.447 122.820 0.200 0.000 2.587 54 A HA 0.486 4.806 4.320 0.000 0.000 0.293 54 A C -0.873 176.973 177.584 0.437 0.000 1.087 54 A CA -0.837 51.364 52.037 0.272 0.000 0.692 54 A CB 1.509 20.663 19.000 0.257 0.000 1.291 54 A HN 0.759 nan 8.150 nan 0.000 0.407 55 R N 0.730 121.455 120.500 0.376 0.000 2.267 55 R HA 0.187 4.527 4.340 0.000 0.000 0.319 55 R C -0.992 175.479 176.300 0.284 0.000 1.067 55 R CA -0.274 56.011 56.100 0.308 0.000 0.936 55 R CB 0.382 30.799 30.300 0.194 0.000 1.006 55 R HN 0.691 nan 8.270 nan 0.000 0.452 56 W N 5.672 126.941 121.300 -0.051 0.000 2.659 56 W HA 0.359 5.020 4.660 0.000 0.000 0.342 56 W C -0.367 175.954 176.519 -0.331 0.000 1.287 56 W CA -0.057 56.973 57.345 -0.526 0.000 1.460 56 W CB 0.302 29.576 29.460 -0.309 0.000 1.503 56 W HN 0.709 nan 8.180 nan 0.000 0.483 57 G N 6.408 115.088 108.800 -0.201 0.000 2.141 57 G HA2 0.078 4.039 3.960 0.000 0.000 0.177 57 G HA3 0.078 4.039 3.960 0.000 0.000 0.177 57 G C -1.196 173.619 174.900 -0.141 0.000 1.510 57 G CA -1.154 43.805 45.100 -0.235 0.000 1.082 57 G HN 0.407 nan 8.290 nan 0.000 0.622 58 L N 2.011 123.150 121.223 -0.139 0.000 2.472 58 L HA 0.356 4.696 4.340 0.000 0.000 0.260 58 L C -1.642 175.162 176.870 -0.111 0.000 1.209 58 L CA -1.788 52.953 54.840 -0.164 0.000 0.817 58 L CB 0.723 42.736 42.059 -0.077 0.000 1.106 58 L HN 0.235 nan 8.230 nan 0.000 0.479 59 P HA 0.038 nan 4.420 nan 0.000 0.268 59 P C -0.856 176.543 177.300 0.165 0.000 1.205 59 P CA 0.070 63.077 63.100 -0.156 0.000 0.771 59 P CB 0.674 32.025 31.700 -0.581 0.000 0.858 60 S N 4.300 120.071 115.700 0.118 0.000 2.585 60 S HA 0.241 4.711 4.470 0.000 0.000 0.273 60 S C -2.130 172.341 174.600 -0.214 0.000 1.339 60 S CA -0.878 57.347 58.200 0.041 0.000 1.028 60 S CB -0.496 62.710 63.200 0.010 0.000 0.906 60 S HN 0.354 nan 8.310 nan 0.000 0.528 61 P HA 0.042 nan 4.420 nan 0.000 0.262 61 P C 1.148 178.134 177.300 -0.522 0.000 1.182 61 P CA 0.062 62.522 63.100 -1.067 0.000 0.761 61 P CB 0.064 31.351 31.700 -0.689 0.000 0.795 62 I N -0.939 119.306 120.570 -0.543 0.000 2.381 62 I HA -0.312 3.858 4.170 0.000 0.000 0.255 62 I C 1.018 177.044 176.117 -0.152 0.000 1.140 62 I CA 1.953 63.069 61.300 -0.307 0.000 1.404 62 I CB -0.760 37.001 38.000 -0.399 0.000 1.075 62 I HN 0.130 nan 8.210 nan 0.000 0.433 63 F N 1.326 121.164 119.950 -0.185 0.000 2.270 63 F HA 0.082 4.609 4.527 0.000 0.000 0.295 63 F C 2.517 178.247 175.800 -0.117 0.000 1.087 63 F CA 0.489 58.410 58.000 -0.132 0.000 1.365 63 F CB -1.109 37.812 39.000 -0.132 0.000 1.056 63 F HN -0.136 nan 8.300 nan 0.000 0.506 64 V N -0.267 119.671 119.914 0.039 0.000 2.594 64 V HA -0.219 3.901 4.120 0.000 0.000 0.253 64 V C 2.263 178.355 176.094 -0.003 0.000 1.069 64 V CA 1.394 63.691 62.300 -0.005 0.000 1.082 64 V CB -0.526 31.265 31.823 -0.053 0.000 0.680 64 V HN 0.292 nan 8.190 nan 0.000 0.469 65 Q N -0.568 119.231 119.800 -0.002 0.000 2.331 65 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 65 Q C 2.221 178.232 176.000 0.019 0.000 0.944 65 Q CA 0.839 56.648 55.803 0.010 0.000 0.892 65 Q CB 0.008 28.757 28.738 0.019 0.000 0.983 65 Q HN 0.568 nan 8.270 nan 0.000 0.482 66 K N 0.841 121.268 120.400 0.043 0.000 2.021 66 K HA -0.100 4.220 4.320 0.000 0.000 0.205 66 K C 2.021 178.622 176.600 0.001 0.000 1.047 66 K CA 0.818 57.129 56.287 0.040 0.000 0.943 66 K CB 0.031 32.587 32.500 0.093 0.000 0.725 66 K HN -0.005 nan 8.250 nan 0.000 0.439 67 K N 0.728 121.127 120.400 -0.002 0.000 2.052 67 K HA -0.235 4.085 4.320 0.000 0.000 0.215 67 K C 1.964 178.544 176.600 -0.033 0.000 1.053 67 K CA 1.905 58.176 56.287 -0.026 0.000 0.934 67 K CB -0.227 32.258 32.500 -0.025 0.000 0.717 67 K HN 0.151 nan 8.250 nan 0.000 0.450 68 A N 0.625 123.430 122.820 -0.025 0.000 1.898 68 A HA -0.049 4.271 4.320 0.000 0.000 0.216 68 A C 2.334 179.890 177.584 -0.046 0.000 1.181 68 A CA 1.828 53.846 52.037 -0.032 0.000 0.620 68 A CB -0.844 18.143 19.000 -0.021 0.000 0.819 68 A HN 0.552 nan 8.150 nan 0.000 0.442 69 A N -0.093 122.703 122.820 -0.040 0.000 1.858 69 A HA -0.201 4.119 4.320 0.000 0.000 0.216 69 A C 1.959 179.480 177.584 -0.104 0.000 1.190 69 A CA 1.772 53.775 52.037 -0.057 0.000 0.617 69 A CB -0.587 18.395 19.000 -0.031 0.000 0.827 69 A HN 0.617 nan 8.150 nan 0.000 0.443 70 E N -0.519 119.627 120.200 -0.090 0.000 2.107 70 E HA -0.001 4.349 4.350 0.000 0.000 0.191 70 E C 2.224 178.742 176.600 -0.137 0.000 0.982 70 E CA 0.712 57.038 56.400 -0.123 0.000 0.809 70 E CB -0.250 29.409 29.700 -0.069 0.000 0.756 70 E HN 0.601 nan 8.360 nan 0.000 0.459 71 A N 1.404 124.166 122.820 -0.096 0.000 2.019 71 A HA -0.198 4.122 4.320 0.000 0.000 0.219 71 A C 2.033 179.554 177.584 -0.106 0.000 1.164 71 A CA 1.186 53.172 52.037 -0.084 0.000 0.644 71 A CB -0.365 18.600 19.000 -0.059 0.000 0.805 71 A HN 0.059 nan 8.150 nan 0.000 0.449 72 R N -0.506 119.916 120.500 -0.129 0.000 2.057 72 R HA -0.042 4.298 4.340 0.000 0.000 0.229 72 R C 2.404 178.566 176.300 -0.231 0.000 1.136 72 R CA 1.257 57.271 56.100 -0.143 0.000 0.952 72 R CB -0.433 29.790 30.300 -0.128 0.000 0.848 72 R HN 0.421 nan 8.270 nan 0.000 0.430 73 A N 1.576 124.156 122.820 -0.400 0.000 1.958 73 A HA -0.236 4.085 4.320 0.000 0.000 0.221 73 A C 1.578 178.893 177.584 -0.448 0.000 1.178 73 A CA 2.105 53.655 52.037 -0.812 0.000 0.642 73 A CB -0.660 17.541 19.000 -1.332 0.000 0.816 73 A HN 0.456 nan 8.150 nan 0.000 0.453 74 D N -0.304 119.959 120.400 -0.228 0.000 2.221 74 D HA -0.178 4.462 4.640 0.000 0.000 0.204 74 D C 1.845 178.119 176.300 -0.043 0.000 0.982 74 D CA 1.746 55.697 54.000 -0.081 0.000 0.857 74 D CB -0.168 40.596 40.800 -0.060 0.000 0.934 74 D HN 0.881 nan 8.370 nan 0.000 0.475 75 K N 0.090 120.448 120.400 -0.069 0.000 2.379 75 K HA 0.029 4.349 4.320 0.000 0.000 0.194 75 K C 1.618 178.215 176.600 -0.006 0.000 1.031 75 K CA 0.122 56.390 56.287 -0.031 0.000 1.037 75 K CB 0.187 32.664 32.500 -0.037 0.000 0.824 75 K HN -0.052 nan 8.250 nan 0.000 0.516 76 L N 1.517 122.731 121.223 -0.015 0.000 2.168 76 L HA 0.162 4.503 4.340 0.000 0.000 0.203 76 L C 2.391 179.378 176.870 0.194 0.000 1.078 76 L CA 1.420 56.309 54.840 0.083 0.000 0.780 76 L CB -0.262 41.855 42.059 0.096 0.000 0.939 76 L HN 0.115 nan 8.230 nan 0.000 0.451 77 K N -0.101 120.460 120.400 0.269 0.000 2.186 77 K HA 0.131 4.452 4.320 0.000 0.000 0.202 77 K C 1.226 177.899 176.600 0.122 0.000 1.052 77 K CA 0.684 57.128 56.287 0.262 0.000 0.965 77 K CB 0.077 32.809 32.500 0.386 0.000 0.746 77 K HN 0.199 nan 8.250 nan 0.000 0.457 78 A N 1.241 124.113 122.820 0.087 0.000 2.916 78 A HA 0.093 4.413 4.320 0.000 0.000 0.254 78 A C 0.313 177.920 177.584 0.038 0.000 1.544 78 A CA 0.264 52.330 52.037 0.048 0.000 1.224 78 A CB -0.380 18.638 19.000 0.030 0.000 1.012 78 A HN 0.280 nan 8.150 nan 0.000 0.636 79 K N -0.480 119.947 120.400 0.045 0.000 2.974 79 K HA 0.225 4.545 4.320 0.000 0.000 0.144 79 K C 0.400 177.021 176.600 0.036 0.000 1.066 79 K CA 0.465 56.773 56.287 0.035 0.000 1.110 79 K CB -0.476 32.043 32.500 0.032 0.000 0.748 79 K HN 1.146 nan 8.250 nan 0.000 0.389 80 G N 2.593 111.414 108.800 0.036 0.000 2.367 80 G HA2 -0.248 3.712 3.960 0.000 0.000 0.295 80 G HA3 -0.248 3.712 3.960 0.000 0.000 0.295 80 G C -0.691 174.228 174.900 0.033 0.000 1.019 80 G CA 0.842 45.958 45.100 0.027 0.000 1.224 80 G HN 0.141 nan 8.290 nan 0.000 0.510 81 K N -0.967 119.463 120.400 0.051 0.000 2.572 81 K HA 0.675 4.995 4.320 0.000 0.000 0.263 81 K C 0.241 176.887 176.600 0.077 0.000 0.932 81 K CA -0.012 56.311 56.287 0.060 0.000 0.838 81 K CB 1.983 34.532 32.500 0.082 0.000 1.366 81 K HN 0.784 nan 8.250 nan 0.000 0.425 82 A N 1.883 124.708 122.820 0.009 0.000 2.450 82 A HA 0.968 5.289 4.320 0.000 0.000 0.281 82 A C -0.486 177.106 177.584 0.013 0.000 1.372 82 A CA -0.063 51.881 52.037 -0.154 0.000 0.886 82 A CB 0.256 19.138 19.000 -0.196 0.000 1.462 82 A HN 0.677 nan 8.150 nan 0.000 0.514 83 F N -3.882 116.067 119.950 -0.002 0.000 3.652 83 F HA 0.631 5.158 4.527 0.000 0.000 0.329 83 F C -1.624 174.175 175.800 -0.002 0.000 1.092 83 F CA -0.619 57.380 58.000 -0.002 0.000 0.841 83 F CB 0.969 39.968 39.000 -0.001 0.000 1.621 83 F HN 0.392 nan 8.300 nan 0.000 0.495 84 D N 1.056 121.711 120.400 0.425 0.000 2.445 84 D HA 0.180 4.820 4.640 0.000 0.000 0.236 84 D C 0.612 177.065 176.300 0.255 0.000 1.315 84 D CA -0.309 53.838 54.000 0.245 0.000 0.924 84 D CB 0.871 41.736 40.800 0.109 0.000 1.447 84 D HN 0.775 nan 8.370 nan 0.000 0.532 85 I N 2.486 123.260 120.570 0.339 0.000 2.227 85 I HA -0.347 3.823 4.170 0.000 0.000 0.250 85 I C 1.095 177.260 176.117 0.080 0.000 1.087 85 I CA 1.574 62.964 61.300 0.151 0.000 1.352 85 I CB -0.011 38.081 38.000 0.152 0.000 1.043 85 I HN 0.359 nan 8.210 nan 0.000 0.425 86 N N 0.876 119.625 118.700 0.081 0.000 2.013 86 N HA -0.259 4.481 4.740 0.000 0.000 0.195 86 N C 1.778 177.310 175.510 0.037 0.000 1.051 86 N CA 1.859 54.938 53.050 0.048 0.000 0.851 86 N CB -0.492 38.019 38.487 0.040 0.000 1.044 86 N HN 0.410 nan 8.380 nan 0.000 0.422 87 E N 0.774 121.001 120.200 0.044 0.000 2.265 87 E HA -0.080 4.270 4.350 0.000 0.000 0.196 87 E C 1.830 178.446 176.600 0.027 0.000 0.996 87 E CA 0.341 56.760 56.400 0.032 0.000 0.832 87 E CB -0.251 29.472 29.700 0.039 0.000 0.756 87 E HN 0.151 nan 8.360 nan 0.000 0.491 88 L N 0.046 121.289 121.223 0.033 0.000 2.056 88 L HA -0.044 4.296 4.340 0.000 0.000 0.207 88 L C 2.012 178.879 176.870 -0.005 0.000 1.078 88 L CA 1.446 56.287 54.840 0.002 0.000 0.749 88 L CB -0.281 41.758 42.059 -0.033 0.000 0.901 88 L HN 0.254 nan 8.230 nan 0.000 0.433 89 I N -1.336 119.236 120.570 0.005 0.000 2.163 89 I HA -0.204 3.966 4.170 0.000 0.000 0.240 89 I C 1.815 177.938 176.117 0.010 0.000 1.081 89 I CA 0.415 61.721 61.300 0.008 0.000 1.353 89 I CB -0.263 37.748 38.000 0.018 0.000 1.054 89 I HN 0.167 nan 8.210 nan 0.000 0.407 93 P HA 0.234 nan 4.420 nan 0.000 0.268 93 P C -1.019 176.302 177.300 0.035 0.000 1.208 93 P CA 0.161 63.277 63.100 0.027 0.000 0.777 93 P CB 0.443 32.153 31.700 0.015 0.000 0.875 94 D N 0.789 121.218 120.400 0.048 0.000 2.478 94 D HA 0.155 4.796 4.640 0.000 0.000 0.240 94 D C 0.470 176.792 176.300 0.038 0.000 1.364 94 D CA -0.563 53.469 54.000 0.052 0.000 0.987 94 D CB 0.771 41.631 40.800 0.100 0.000 1.328 94 D HN -0.059 nan 8.370 nan 0.000 0.584 95 R N 2.696 123.200 120.500 0.006 0.000 2.235 95 R HA 0.304 4.644 4.340 0.000 0.000 0.213 95 R C 0.852 177.124 176.300 -0.047 0.000 1.059 95 R CA 1.315 57.403 56.100 -0.021 0.000 0.997 95 R CB -0.446 29.828 30.300 -0.043 0.000 0.884 95 R HN 0.654 nan 8.270 nan 0.000 0.462 96 G N -1.292 107.490 108.800 -0.029 0.000 2.730 96 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 96 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 96 G C -1.186 173.658 174.900 -0.094 0.000 1.343 96 G CA -0.469 44.599 45.100 -0.052 0.000 0.826 96 G HN 0.157 nan 8.290 nan 0.000 0.582 97 V N 1.683 121.559 119.914 -0.063 0.000 2.347 97 V HA 0.545 4.665 4.120 0.000 0.000 0.280 97 V C 1.613 177.552 176.094 -0.259 0.000 1.021 97 V CA 0.526 62.783 62.300 -0.073 0.000 0.847 97 V CB 0.892 32.837 31.823 0.203 0.000 0.990 97 V HN 1.525 nan 8.190 nan 0.000 0.444 98 T N 1.209 115.491 114.554 -0.454 0.000 2.896 98 T HA 0.042 4.392 4.350 0.000 0.000 0.263 98 T C 0.718 175.069 174.700 -0.582 0.000 1.050 98 T CA 0.534 62.210 62.100 -0.707 0.000 1.140 98 T CB -0.036 68.130 68.868 -1.170 0.000 0.877 98 T HN 0.520 nan 8.240 nan 0.000 0.457 99 N N 0.972 119.380 118.700 -0.486 0.000 2.321 99 N HA 0.515 5.255 4.740 0.000 0.000 0.299 99 N C -1.737 173.539 175.510 -0.390 0.000 1.048 99 N CA -0.605 52.147 53.050 -0.497 0.000 0.836 99 N CB 2.549 40.805 38.487 -0.385 0.000 1.269 99 N HN 0.182 nan 8.380 nan 0.000 0.486 100 V N 2.359 121.996 119.914 -0.463 0.000 2.334 100 V HA 0.408 4.528 4.120 0.000 0.000 0.281 100 V C 0.741 176.678 176.094 -0.262 0.000 1.016 100 V CA -0.312 61.624 62.300 -0.607 0.000 0.832 100 V CB 1.222 32.384 31.823 -1.102 0.000 0.999 100 V HN 0.658 nan 8.190 nan 0.000 0.439 101 R N 5.596 126.047 120.500 -0.082 0.000 2.015 101 R HA 0.348 4.688 4.340 0.000 0.000 0.212 101 R C 0.683 177.056 176.300 0.122 0.000 1.304 101 R CA 0.991 57.105 56.100 0.025 0.000 1.040 101 R CB -0.132 30.194 30.300 0.044 0.000 0.915 101 R HN 0.675 nan 8.270 nan 0.000 0.465 102 K N 2.486 123.015 120.400 0.215 0.000 2.315 102 K HA 0.029 4.349 4.320 0.000 0.000 0.281 102 K C 0.216 177.057 176.600 0.403 0.000 1.086 102 K CA 0.085 56.536 56.287 0.274 0.000 1.042 102 K CB 0.078 32.742 32.500 0.273 0.000 0.949 102 K HN 0.317 nan 8.250 nan 0.000 0.450 103 L N 2.508 123.940 121.223 0.348 0.000 2.650 103 L HA -0.089 4.252 4.340 0.000 0.000 0.235 103 L C 1.397 178.563 176.870 0.493 0.000 1.149 103 L CA 0.235 55.367 54.840 0.488 0.000 0.887 103 L CB -0.596 41.676 42.059 0.354 0.000 1.021 103 L HN 0.652 nan 8.230 nan 0.000 0.441 104 N N -0.035 118.877 118.700 0.352 0.000 2.294 104 N HA -0.006 4.734 4.740 0.000 0.000 0.186 104 N C 0.717 176.349 175.510 0.203 0.000 1.107 104 N CA -0.303 52.901 53.050 0.258 0.000 0.884 104 N CB 0.182 38.774 38.487 0.175 0.000 1.030 104 N HN 0.150 nan 8.380 nan 0.000 0.482 105 L N 3.302 124.662 121.223 0.227 0.000 2.584 105 L HA 0.169 4.509 4.340 0.000 0.000 0.272 105 L C -1.467 175.397 176.870 -0.009 0.000 1.195 105 L CA -1.095 53.804 54.840 0.098 0.000 0.920 105 L CB 0.345 42.464 42.059 0.098 0.000 1.173 105 L HN -0.130 nan 8.230 nan 0.000 0.489 106 P HA -0.261 nan 4.420 nan 0.000 0.218 106 P C 1.359 178.479 177.300 -0.299 0.000 1.154 106 P CA 1.726 64.735 63.100 -0.153 0.000 0.872 106 P CB -0.095 31.523 31.700 -0.137 0.000 0.790 107 H N -1.907 116.851 119.070 -0.521 0.000 2.289 107 H HA -0.188 4.368 4.556 0.000 0.000 0.294 107 H C 1.767 176.579 175.328 -0.859 0.000 1.095 107 H CA 1.836 57.420 56.048 -0.774 0.000 1.256 107 H CB -0.541 28.636 29.762 -0.975 0.000 1.359 107 H HN 0.239 nan 8.280 nan 0.000 0.487 108 W N 0.536 121.496 121.300 -0.567 0.000 2.436 108 W HA -0.111 4.549 4.660 0.000 0.000 0.284 108 W C 2.889 178.562 176.519 -1.410 0.000 1.225 108 W CA 0.819 57.643 57.345 -0.869 0.000 1.271 108 W CB -0.295 28.847 29.460 -0.529 0.000 1.114 108 W HN 0.281 nan 8.180 nan 0.000 0.559 109 T N 0.378 114.489 114.554 -0.739 0.000 2.918 109 T HA -0.283 4.067 4.350 0.000 0.000 0.271 109 T C 1.673 175.971 174.700 -0.670 0.000 1.104 109 T CA 1.514 63.247 62.100 -0.612 0.000 1.114 109 T CB -0.484 68.272 68.868 -0.186 0.000 0.855 109 T HN 0.406 nan 8.240 nan 0.000 0.518 110 R N -0.839 119.151 120.500 -0.850 0.000 2.200 110 R HA 0.057 4.397 4.340 0.000 0.000 0.208 110 R C 0.967 176.744 176.300 -0.872 0.000 1.033 110 R CA 0.455 56.047 56.100 -0.847 0.000 1.000 110 R CB -0.165 29.505 30.300 -1.051 0.000 0.906 110 R HN 0.472 nan 8.270 nan 0.000 0.462 111 W N 0.226 121.077 121.300 -0.749 0.000 2.764 111 W HA 0.317 4.977 4.660 0.000 0.000 0.427 111 W C -0.250 175.939 176.519 -0.549 0.000 0.896 111 W CA -1.190 55.688 57.345 -0.778 0.000 2.307 111 W CB -0.079 29.006 29.460 -0.625 0.000 1.192 111 W HN 0.003 nan 8.180 nan 0.000 0.731 112 F N 0.241 119.944 119.950 -0.412 0.000 2.727 112 F HA 0.320 4.847 4.527 0.000 0.000 0.302 112 F C 1.917 177.487 175.800 -0.383 0.000 1.097 112 F CA -0.854 56.725 58.000 -0.702 0.000 1.330 112 F CB -0.805 37.281 39.000 -1.523 0.000 1.084 112 F HN -0.243 nan 8.300 nan 0.000 0.578 113 G N 0.002 108.780 108.800 -0.036 0.000 2.699 113 G HA2 0.237 4.197 3.960 0.000 0.000 0.246 113 G HA3 0.237 4.197 3.960 0.000 0.000 0.246 113 G C 1.124 176.053 174.900 0.048 0.000 1.219 113 G CA -0.307 44.813 45.100 0.033 0.000 0.866 113 G HN 0.018 nan 8.290 nan 0.000 0.572 114 V N 0.889 120.827 119.914 0.040 0.000 2.490 114 V HA -0.110 4.010 4.120 0.000 0.000 0.250 114 V C 2.634 178.751 176.094 0.038 0.000 1.061 114 V CA 2.133 64.439 62.300 0.010 0.000 1.064 114 V CB -0.462 31.369 31.823 0.013 0.000 0.670 114 V HN 0.870 nan 8.190 nan 0.000 0.461 115 E N -0.453 119.792 120.200 0.076 0.000 2.511 115 E HA -0.168 4.182 4.350 0.000 0.000 0.196 115 E C 1.056 177.613 176.600 -0.073 0.000 1.066 115 E CA 0.913 57.340 56.400 0.044 0.000 0.871 115 E CB -0.392 29.333 29.700 0.042 0.000 0.863 115 E HN 0.723 nan 8.360 nan 0.000 0.520 116 H N 0.502 119.542 119.070 -0.050 0.000 2.581 116 H HA 0.296 4.852 4.556 0.000 0.000 0.275 116 H C -0.029 175.279 175.328 -0.034 0.000 1.126 116 H CA -0.446 55.465 56.048 -0.227 0.000 1.097 116 H CB 0.791 30.463 29.762 -0.150 0.000 1.626 116 H HN -0.087 nan 8.280 nan 0.000 0.565 117 R N 1.257 121.846 120.500 0.147 0.000 2.532 117 R HA 0.409 4.749 4.340 0.000 0.000 0.272 117 R C 0.163 176.684 176.300 0.368 0.000 1.032 117 R CA -0.281 55.912 56.100 0.155 0.000 1.089 117 R CB 1.487 31.676 30.300 -0.185 0.000 1.098 117 R HN 0.316 nan 8.270 nan 0.000 0.526 118 C N -0.367 119.227 119.300 0.490 0.000 3.284 118 C HA 0.520 4.980 4.460 0.000 0.000 0.338 118 C C -1.402 173.785 174.990 0.329 0.000 1.237 118 C CA -1.246 57.969 59.018 0.328 0.000 1.276 118 C CB 0.606 28.489 27.740 0.239 0.000 1.601 118 C HN 0.525 nan 8.230 nan 0.000 0.494 119 L N 2.695 123.995 121.223 0.128 0.000 2.272 119 L HA 0.597 4.937 4.340 0.000 0.000 0.289 119 L C 0.062 176.961 176.870 0.049 0.000 1.032 119 L CA -0.232 54.607 54.840 -0.002 0.000 0.810 119 L CB 1.630 43.505 42.059 -0.306 0.000 1.205 119 L HN 0.717 nan 8.230 nan 0.000 0.422 120 V N 6.452 126.380 119.914 0.023 0.000 2.288 120 V HA 0.305 4.425 4.120 0.000 0.000 0.266 120 V C -1.951 173.969 176.094 -0.289 0.000 1.048 120 V CA -1.597 60.635 62.300 -0.113 0.000 0.842 120 V CB 0.718 32.502 31.823 -0.065 0.000 1.064 120 V HN 0.619 nan 8.190 nan 0.000 0.472 121 P HA 0.147 nan 4.420 nan 0.000 0.265 121 P C -0.633 176.170 177.300 -0.828 0.000 1.193 121 P CA 0.468 63.039 63.100 -0.881 0.000 0.765 121 P CB 1.993 32.945 31.700 -1.247 0.000 0.823 122 V N 2.809 122.154 119.914 -0.947 0.000 2.891 122 V HA 0.345 4.465 4.120 0.000 0.000 0.304 122 V C 0.739 176.515 176.094 -0.530 0.000 1.171 122 V CA 0.076 61.960 62.300 -0.694 0.000 0.943 122 V CB 2.092 33.195 31.823 -1.200 0.000 1.037 122 V HN 0.709 nan 8.190 nan 0.000 0.427 123 T N 1.011 115.410 114.554 -0.259 0.000 3.000 123 T HA 0.372 4.723 4.350 0.000 0.000 0.248 123 T C 0.548 175.214 174.700 -0.056 0.000 1.034 123 T CA 0.630 62.620 62.100 -0.184 0.000 1.060 123 T CB 0.003 68.785 68.868 -0.143 0.000 0.983 123 T HN 1.571 nan 8.240 nan 0.000 0.482 124 S N 0.913 116.664 115.700 0.084 0.000 2.537 124 S HA 0.708 5.178 4.470 0.000 0.000 0.271 124 S C -1.316 173.594 174.600 0.517 0.000 1.148 124 S CA -1.277 57.057 58.200 0.225 0.000 0.868 124 S CB 1.541 64.868 63.200 0.210 0.000 1.115 124 S HN 0.581 nan 8.310 nan 0.000 0.461 125 F N 0.105 120.305 119.950 0.415 0.000 2.588 125 F HA 1.003 5.530 4.527 0.000 0.000 0.314 125 F C -0.384 175.431 175.800 0.025 0.000 1.069 125 F CA -1.082 57.113 58.000 0.325 0.000 0.931 125 F CB 1.088 40.286 39.000 0.330 0.000 1.260 125 F HN 0.924 nan 8.300 nan 0.000 0.465 126 A N 1.560 124.229 122.820 -0.252 0.000 2.311 126 A HA 0.861 5.182 4.320 0.000 0.000 0.334 126 A C -0.893 176.612 177.584 -0.133 0.000 1.139 126 A CA -0.603 51.019 52.037 -0.692 0.000 0.830 126 A CB 1.175 19.208 19.000 -1.613 0.000 1.234 126 A HN 0.753 nan 8.150 nan 0.000 0.483 127 E N 0.369 120.490 120.200 -0.131 0.000 2.308 127 E HA 0.370 4.721 4.350 0.000 0.000 0.275 127 E C -2.881 173.619 176.600 -0.166 0.000 0.890 127 E CA -1.904 54.390 56.400 -0.176 0.000 0.754 127 E CB 1.683 31.370 29.700 -0.022 0.000 1.207 127 E HN 0.265 nan 8.360 nan 0.000 0.426 128 P HA -0.025 nan 4.420 nan 0.000 0.261 128 P C -0.334 177.024 177.300 0.098 0.000 1.183 128 P CA 0.460 63.561 63.100 0.001 0.000 0.761 128 P CB 0.340 32.097 31.700 0.095 0.000 0.785 129 D N 5.359 125.807 120.400 0.080 0.000 2.551 129 D HA 0.141 4.781 4.640 0.000 0.000 0.294 129 D C -1.381 174.971 176.300 0.086 0.000 1.201 129 D CA -2.314 51.740 54.000 0.090 0.000 0.941 129 D CB 0.356 41.187 40.800 0.052 0.000 0.995 129 D HN 0.151 nan 8.370 nan 0.000 0.502 130 P HA -0.152 nan 4.420 nan 0.000 0.218 130 P C 1.147 178.482 177.300 0.059 0.000 1.148 130 P CA 0.656 63.801 63.100 0.076 0.000 0.822 130 P CB 0.195 31.940 31.700 0.075 0.000 0.784 131 A N -0.336 122.520 122.820 0.060 0.000 2.259 131 A HA -0.014 4.306 4.320 0.000 0.000 0.212 131 A C 1.917 179.525 177.584 0.041 0.000 1.178 131 A CA 1.241 53.306 52.037 0.047 0.000 0.734 131 A CB -0.953 18.076 19.000 0.049 0.000 0.774 131 A HN 0.221 nan 8.150 nan 0.000 0.481 132 S N -1.360 114.367 115.700 0.045 0.000 2.730 132 S HA 0.163 4.633 4.470 0.000 0.000 0.244 132 S C 0.425 175.050 174.600 0.042 0.000 1.022 132 S CA -0.475 57.749 58.200 0.040 0.000 1.014 132 S CB 0.111 63.335 63.200 0.039 0.000 0.963 132 S HN 0.573 nan 8.310 nan 0.000 0.540 133 K N 3.144 123.571 120.400 0.044 0.000 2.382 133 K HA 0.019 4.339 4.320 0.000 0.000 0.286 133 K C 1.572 178.191 176.600 0.031 0.000 1.062 133 K CA -0.119 56.193 56.287 0.042 0.000 1.000 133 K CB 0.385 32.909 32.500 0.040 0.000 0.954 133 K HN 0.397 nan 8.250 nan 0.000 0.470 134 Q N 2.371 122.189 119.800 0.030 0.000 2.062 134 Q HA -0.254 4.086 4.340 0.000 0.000 0.209 134 Q C 0.547 176.558 176.000 0.018 0.000 0.996 134 Q CA 1.486 57.303 55.803 0.023 0.000 0.859 134 Q CB -0.023 28.729 28.738 0.023 0.000 0.920 134 Q HN 0.703 nan 8.270 nan 0.000 0.415 135 E N -1.420 118.790 120.200 0.016 0.000 2.267 135 E HA 0.242 4.592 4.350 0.000 0.000 0.110 135 E C 0.348 176.952 176.600 0.006 0.000 1.938 135 E CA 0.201 56.607 56.400 0.011 0.000 1.137 135 E CB -0.568 29.137 29.700 0.008 0.000 1.617 135 E HN 0.111 nan 8.360 nan 0.000 0.744 136 G N 0.553 109.354 108.800 0.002 0.000 3.094 136 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 136 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 136 G C 0.512 175.406 174.900 -0.010 0.000 1.189 136 G CA 0.458 45.555 45.100 -0.005 0.000 0.856 136 G HN 0.310 nan 8.290 nan 0.000 0.510 137 G N -0.288 108.510 108.800 -0.004 0.000 2.537 137 G HA2 0.370 4.330 3.960 0.000 0.000 0.297 137 G HA3 0.370 4.330 3.960 0.000 0.000 0.297 137 G C -0.161 174.727 174.900 -0.021 0.000 1.310 137 G CA -0.983 44.112 45.100 -0.008 0.000 1.027 137 G HN 0.404 nan 8.290 nan 0.000 0.505 138 N N -1.316 117.363 118.700 -0.034 0.000 2.508 138 N HA 0.263 5.003 4.740 0.000 0.000 0.264 138 N C -0.136 175.396 175.510 0.037 0.000 1.216 138 N CA -0.630 52.372 53.050 -0.081 0.000 0.943 138 N CB 1.632 40.003 38.487 -0.194 0.000 1.113 138 N HN 0.138 nan 8.380 nan 0.000 0.447 139 V N 3.921 123.872 119.914 0.061 0.000 2.493 139 V HA 0.063 4.184 4.120 0.000 0.000 0.292 139 V C -1.378 174.851 176.094 0.225 0.000 1.016 139 V CA -0.775 61.606 62.300 0.136 0.000 1.097 139 V CB -0.137 31.769 31.823 0.139 0.000 0.947 139 V HN 0.675 nan 8.190 nan 0.000 0.479 140 P HA 0.239 nan 4.420 nan 0.000 0.276 140 P C -0.810 176.547 177.300 0.094 0.000 1.261 140 P CA -0.593 62.591 63.100 0.140 0.000 0.800 140 P CB 1.145 32.906 31.700 0.101 0.000 1.066 141 N N -1.150 117.590 118.700 0.067 0.000 2.362 141 N HA 0.549 5.289 4.740 0.000 0.000 0.299 141 N C -0.989 174.489 175.510 -0.053 0.000 1.170 141 N CA -0.508 52.514 53.050 -0.046 0.000 0.825 141 N CB 2.167 40.545 38.487 -0.181 0.000 1.299 141 N HN 0.435 nan 8.380 nan 0.000 0.502 142 A N 0.908 123.620 122.820 -0.180 0.000 2.318 142 A HA 0.594 4.915 4.320 0.000 0.000 0.317 142 A C -1.506 175.789 177.584 -0.481 0.000 1.159 142 A CA -0.605 51.277 52.037 -0.259 0.000 0.799 142 A CB 0.367 19.199 19.000 -0.281 0.000 1.194 142 A HN 0.598 nan 8.150 nan 0.000 0.479 143 W N 1.921 122.967 121.300 -0.422 0.000 2.433 143 W HA 0.647 5.308 4.660 0.000 0.000 0.315 143 W C -0.771 175.377 176.519 -0.619 0.000 1.087 143 W CA -0.157 56.971 57.345 -0.362 0.000 1.205 143 W CB 1.094 30.436 29.460 -0.196 0.000 1.288 143 W HN 0.520 nan 8.180 nan 0.000 0.504 144 F N 2.391 122.117 119.950 -0.373 0.000 2.480 144 F HA 0.814 5.342 4.527 0.000 0.000 0.329 144 F C 0.562 176.118 175.800 -0.407 0.000 1.091 144 F CA -1.019 56.676 58.000 -0.508 0.000 0.972 144 F CB 1.459 39.887 39.000 -0.953 0.000 1.150 144 F HN 0.376 nan 8.300 nan 0.000 0.467 145 A N 1.877 124.676 122.820 -0.036 0.000 2.593 145 A HA 0.672 4.992 4.320 0.000 0.000 0.290 145 A C 0.472 178.062 177.584 0.010 0.000 1.126 145 A CA -0.814 51.212 52.037 -0.017 0.000 0.695 145 A CB 1.637 20.622 19.000 -0.025 0.000 1.290 145 A HN 0.700 nan 8.150 nan 0.000 0.414 146 R N 0.276 120.773 120.500 -0.005 0.000 2.115 146 R HA 0.046 4.386 4.340 0.000 0.000 0.230 146 R C -0.170 176.130 176.300 -0.001 0.000 1.111 146 R CA 2.619 58.717 56.100 -0.003 0.000 0.976 146 R CB -0.318 29.962 30.300 -0.033 0.000 0.870 146 R HN 0.943 nan 8.270 nan 0.000 0.445 147 D N -3.909 116.484 120.400 -0.012 0.000 2.738 147 D HA 0.059 4.699 4.640 0.000 0.000 0.308 147 D C -0.150 176.137 176.300 -0.022 0.000 1.311 147 D CA -0.676 53.317 54.000 -0.011 0.000 0.799 147 D CB -0.038 40.758 40.800 -0.007 0.000 1.332 147 D HN -0.078 nan 8.370 nan 0.000 0.441 148 E N -0.706 119.481 120.200 -0.022 0.000 2.268 148 E HA -0.044 4.306 4.350 0.000 0.000 0.195 148 E C 1.511 178.091 176.600 -0.033 0.000 0.995 148 E CA 1.079 57.461 56.400 -0.031 0.000 0.836 148 E CB -0.112 29.571 29.700 -0.027 0.000 0.763 148 E HN 0.479 nan 8.360 nan 0.000 0.491 149 A N 0.896 123.700 122.820 -0.026 0.000 2.208 149 A HA -0.035 4.285 4.320 0.000 0.000 0.209 149 A C 0.481 178.045 177.584 -0.034 0.000 1.161 149 A CA 0.144 52.166 52.037 -0.025 0.000 0.782 149 A CB -0.110 18.882 19.000 -0.013 0.000 0.816 149 A HN 0.126 nan 8.150 nan 0.000 0.477 150 K N 0.632 121.007 120.400 -0.040 0.000 3.162 150 K HA -0.112 4.208 4.320 0.000 0.000 0.268 150 K C -0.285 176.275 176.600 -0.068 0.000 1.062 150 K CA 0.419 56.673 56.287 -0.055 0.000 0.769 150 K CB -2.245 30.217 32.500 -0.064 0.000 1.274 150 K HN 0.452 nan 8.250 nan 0.000 0.478 151 S N 0.695 116.363 115.700 -0.053 0.000 2.558 151 S HA 0.026 4.497 4.470 0.000 0.000 0.287 151 S C 0.782 175.303 174.600 -0.132 0.000 1.321 151 S CA -0.476 57.693 58.200 -0.053 0.000 1.048 151 S CB 0.535 63.722 63.200 -0.021 0.000 0.844 151 S HN 0.340 nan 8.310 nan 0.000 0.512 155 F N 1.900 121.571 119.950 -0.465 0.000 2.375 155 F HA 0.634 5.161 4.527 0.000 0.000 0.333 155 F C 0.734 176.222 175.800 -0.519 0.000 1.104 155 F CA -1.100 56.505 58.000 -0.659 0.000 1.149 155 F CB 0.985 39.222 39.000 -1.272 0.000 1.190 155 F HN 0.522 nan 8.300 nan 0.000 0.533 156 A N 2.244 124.819 122.820 -0.408 0.000 2.410 156 A HA 0.545 4.865 4.320 0.000 0.000 0.292 156 A C 0.467 177.854 177.584 -0.329 0.000 1.232 156 A CA 0.182 51.580 52.037 -1.065 0.000 0.893 156 A CB -0.944 17.155 19.000 -1.501 0.000 1.131 156 A HN 0.878 nan 8.150 nan 0.000 0.530 157 G N 1.196 110.061 108.800 0.109 0.000 2.441 157 G HA2 0.623 4.583 3.960 0.000 0.000 0.334 157 G HA3 0.623 4.583 3.960 0.000 0.000 0.334 157 G C -0.647 174.673 174.900 0.701 0.000 1.161 157 G CA -0.623 44.769 45.100 0.487 0.000 0.935 157 G HN 0.655 nan 8.290 nan 0.000 0.488 158 I N 0.786 121.659 120.570 0.504 0.000 2.533 158 I HA 0.336 4.506 4.170 0.000 0.000 0.290 158 I C -0.586 175.704 176.117 0.290 0.000 1.056 158 I CA -0.942 60.581 61.300 0.372 0.000 1.057 158 I CB 2.505 40.663 38.000 0.264 0.000 1.240 158 I HN 0.860 nan 8.210 nan 0.000 0.423 159 H N 4.245 123.395 119.070 0.135 0.000 2.731 159 H HA 0.841 5.397 4.556 0.000 0.000 0.368 159 H C -1.644 173.627 175.328 -0.094 0.000 1.168 159 H CA -1.054 55.027 56.048 0.055 0.000 1.181 159 H CB 1.972 31.781 29.762 0.079 0.000 1.743 159 H HN 0.174 nan 8.280 nan 0.000 0.547 160 V N 3.310 123.123 119.914 -0.168 0.000 2.419 160 V HA 0.324 4.444 4.120 0.000 0.000 0.287 160 V C -2.431 173.667 176.094 0.005 0.000 1.017 160 V CA -1.589 60.517 62.300 -0.323 0.000 0.844 160 V CB 1.393 32.752 31.823 -0.773 0.000 1.011 160 V HN 0.827 nan 8.190 nan 0.000 0.429 161 P HA 0.114 nan 4.420 nan 0.000 0.275 161 P C -0.409 177.005 177.300 0.190 0.000 1.227 161 P CA 0.121 63.319 63.100 0.163 0.000 0.781 161 P CB 0.707 32.488 31.700 0.135 0.000 0.906 162 Q N -0.162 119.743 119.800 0.175 0.000 2.429 162 Q HA -0.196 4.144 4.340 0.000 0.000 0.365 162 Q C -0.721 175.411 176.000 0.220 0.000 1.384 162 Q CA 1.306 57.206 55.803 0.163 0.000 1.089 162 Q CB -1.627 27.177 28.738 0.110 0.000 1.264 162 Q HN 0.700 nan 8.270 nan 0.000 0.342 163 W N 3.261 124.584 121.300 0.037 0.000 2.391 163 W HA 0.287 4.947 4.660 0.000 0.000 0.311 163 W C 0.039 176.582 176.519 0.039 0.000 1.087 163 W CA -0.707 56.658 57.345 0.034 0.000 1.209 163 W CB 1.015 30.479 29.460 0.007 0.000 1.273 163 W HN 0.086 nan 8.180 nan 0.000 0.482 164 K N 4.370 124.484 120.400 -0.476 0.000 2.240 164 K HA 0.527 4.847 4.320 0.000 0.000 0.271 164 K C -0.631 175.740 176.600 -0.380 0.000 1.018 164 K CA -0.288 55.811 56.287 -0.313 0.000 0.874 164 K CB 1.405 33.757 32.500 -0.246 0.000 1.098 164 K HN 0.501 nan 8.250 nan 0.000 0.458 165 S N 0.180 115.822 115.700 -0.097 0.000 2.655 165 S HA 0.326 4.796 4.470 0.000 0.000 0.266 165 S C -1.073 173.558 174.600 0.051 0.000 1.149 165 S CA -0.978 57.222 58.200 0.000 0.000 0.818 165 S CB 0.884 64.194 63.200 0.184 0.000 1.130 165 S HN 0.208 nan 8.310 nan 0.000 0.476 166 V N 3.328 123.278 119.914 0.059 0.000 2.270 166 V HA 0.383 4.503 4.120 0.000 0.000 0.263 166 V C 1.252 177.385 176.094 0.064 0.000 1.066 166 V CA -0.656 61.674 62.300 0.050 0.000 0.857 166 V CB 0.254 32.096 31.823 0.032 0.000 1.099 166 V HN 0.788 nan 8.190 nan 0.000 0.476 167 R N 2.522 123.065 120.500 0.071 0.000 2.090 167 R HA 0.108 4.448 4.340 0.000 0.000 0.228 167 R C 0.288 176.614 176.300 0.043 0.000 1.110 167 R CA 0.856 56.996 56.100 0.066 0.000 0.973 167 R CB 0.076 30.421 30.300 0.074 0.000 0.869 167 R HN 0.502 nan 8.270 nan 0.000 0.440 168 K N 0.000 120.424 120.400 0.039 0.000 2.565 168 K HA 0.158 4.478 4.320 0.000 0.000 0.249 168 K C 0.397 177.013 176.600 0.026 0.000 0.958 168 K CA -0.285 56.020 56.287 0.029 0.000 0.806 168 K CB 3.061 35.579 32.500 0.030 0.000 1.194 168 K HN -0.270 nan 8.250 nan 0.000 0.434 169 V N 3.670 123.595 119.914 0.020 0.000 2.527 169 V HA -0.289 3.831 4.120 0.000 0.000 0.255 169 V C 2.182 178.286 176.094 0.017 0.000 1.081 169 V CA 2.224 64.533 62.300 0.016 0.000 1.092 169 V CB -0.365 31.465 31.823 0.011 0.000 0.673 169 V HN 0.764 nan 8.190 nan 0.000 0.470 170 R N -0.597 119.914 120.500 0.018 0.000 2.090 170 R HA -0.118 4.222 4.340 0.000 0.000 0.228 170 R C 1.704 178.017 176.300 0.021 0.000 1.110 170 R CA 1.905 58.017 56.100 0.019 0.000 0.973 170 R CB -0.202 30.109 30.300 0.019 0.000 0.869 170 R HN 0.562 nan 8.270 nan 0.000 0.440 171 D N -0.672 119.743 120.400 0.025 0.000 2.333 171 D HA 0.157 4.797 4.640 0.000 0.000 0.208 171 D C 1.007 177.322 176.300 0.025 0.000 0.984 171 D CA 1.007 55.023 54.000 0.027 0.000 0.873 171 D CB 0.534 41.354 40.800 0.034 0.000 0.935 171 D HN 0.469 nan 8.370 nan 0.000 0.521 172 G N 0.618 109.432 108.800 0.022 0.000 2.512 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 172 G C -0.623 174.289 174.900 0.020 0.000 1.199 172 G CA -0.371 44.740 45.100 0.018 0.000 0.941 172 G HN 0.247 nan 8.290 nan 0.000 0.569 173 L N 2.600 123.830 121.223 0.012 0.000 2.290 173 L HA 0.698 5.039 4.340 0.000 0.000 0.284 173 L C 0.968 177.844 176.870 0.011 0.000 1.078 173 L CA 0.982 55.826 54.840 0.006 0.000 0.815 173 L CB 0.283 42.336 42.059 -0.010 0.000 1.162 173 L HN 1.472 nan 8.230 nan 0.000 0.435 174 T N 0.180 114.746 114.554 0.019 0.000 2.900 174 T HA 0.487 4.837 4.350 0.000 0.000 0.303 174 T C -0.302 174.419 174.700 0.035 0.000 1.142 174 T CA -0.643 61.475 62.100 0.031 0.000 1.007 174 T CB 1.633 70.531 68.868 0.050 0.000 1.156 174 T HN 0.474 nan 8.240 nan 0.000 0.490 175 T N 3.065 117.643 114.554 0.041 0.000 2.753 175 T HA 0.510 4.860 4.350 0.000 0.000 0.297 175 T C -1.002 173.758 174.700 0.100 0.000 0.981 175 T CA -0.534 61.598 62.100 0.054 0.000 0.956 175 T CB 0.270 69.158 68.868 0.034 0.000 0.936 175 T HN 0.611 nan 8.240 nan 0.000 0.463 176 D N 2.292 122.784 120.400 0.153 0.000 2.575 176 D HA 0.234 4.874 4.640 0.000 0.000 0.236 176 D C -0.935 175.484 176.300 0.199 0.000 1.075 176 D CA -0.685 53.416 54.000 0.167 0.000 0.860 176 D CB 1.980 42.881 40.800 0.168 0.000 1.475 176 D HN 0.363 nan 8.370 nan 0.000 0.474 177 D N 1.823 122.328 120.400 0.176 0.000 2.325 177 D HA 0.272 4.912 4.640 0.000 0.000 0.251 177 D C 0.294 176.717 176.300 0.205 0.000 1.196 177 D CA 0.001 54.110 54.000 0.182 0.000 0.866 177 D CB 1.463 42.356 40.800 0.155 0.000 1.101 177 D HN 0.188 nan 8.370 nan 0.000 0.476 178 L N 2.304 123.630 121.223 0.171 0.000 2.335 178 L HA 0.622 4.962 4.340 0.000 0.000 0.268 178 L C -0.361 176.667 176.870 0.263 0.000 1.016 178 L CA -1.170 53.764 54.840 0.157 0.000 0.805 178 L CB 0.974 43.016 42.059 -0.029 0.000 1.311 178 L HN 0.427 nan 8.230 nan 0.000 0.456 179 Y N -1.307 119.051 120.300 0.097 0.000 2.662 179 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 179 Y C -0.859 175.169 175.900 0.214 0.000 1.185 179 Y CA -0.733 57.454 58.100 0.145 0.000 1.074 179 Y CB 1.325 39.898 38.460 0.189 0.000 1.330 179 Y HN 0.672 nan 8.280 nan 0.000 0.458 180 G N 0.954 109.861 108.800 0.178 0.000 2.600 180 G HA2 0.647 4.607 3.960 0.000 0.000 0.293 180 G HA3 0.647 4.607 3.960 0.000 0.000 0.293 180 G C -2.178 172.849 174.900 0.212 0.000 1.408 180 G CA -0.612 44.502 45.100 0.024 0.000 0.782 180 G HN 1.179 nan 8.290 nan 0.000 0.482 181 F N -1.730 118.224 119.950 0.006 0.000 2.626 181 F HA 0.821 5.348 4.527 0.000 0.000 0.311 181 F C -0.959 174.756 175.800 -0.142 0.000 1.088 181 F CA -1.618 56.351 58.000 -0.051 0.000 0.949 181 F CB 1.021 39.939 39.000 -0.136 0.000 1.322 181 F HN 0.374 nan 8.300 nan 0.000 0.461 182 L N 1.587 122.878 121.223 0.113 0.000 2.426 182 L HA 0.485 4.825 4.340 0.000 0.000 0.271 182 L C 0.576 177.440 176.870 -0.009 0.000 1.169 182 L CA 0.679 55.526 54.840 0.011 0.000 0.836 182 L CB 0.889 42.986 42.059 0.063 0.000 1.112 182 L HN 0.948 nan 8.230 nan 0.000 0.465 183 T N 1.150 115.662 114.554 -0.069 0.000 2.926 183 T HA 0.771 5.121 4.350 0.000 0.000 0.289 183 T C -0.415 174.258 174.700 -0.044 0.000 1.054 183 T CA -0.102 61.953 62.100 -0.074 0.000 1.015 183 T CB 1.529 70.328 68.868 -0.115 0.000 1.167 183 T HN 0.784 nan 8.240 nan 0.000 0.526 184 T N 0.167 114.695 114.554 -0.044 0.000 2.648 184 T HA 0.368 4.718 4.350 0.000 0.000 0.304 184 T C -1.697 172.989 174.700 -0.023 0.000 1.312 184 T CA -0.643 61.442 62.100 -0.025 0.000 1.023 184 T CB 1.013 69.865 68.868 -0.027 0.000 1.612 184 T HN 0.619 nan 8.240 nan 0.000 0.487 185 D N 3.123 123.514 120.400 -0.015 0.000 2.382 185 D HA 0.311 4.951 4.640 0.000 0.000 0.245 185 D C -2.013 174.277 176.300 -0.017 0.000 1.120 185 D CA -0.627 53.366 54.000 -0.013 0.000 0.890 185 D CB 1.112 41.908 40.800 -0.006 0.000 1.201 185 D HN 0.360 nan 8.370 nan 0.000 0.433 186 P HA 0.070 nan 4.420 nan 0.000 0.277 186 P C -0.272 177.026 177.300 -0.004 0.000 1.240 186 P CA -0.470 62.624 63.100 -0.011 0.000 0.798 186 P CB 1.291 32.995 31.700 0.006 0.000 0.979 187 N N 1.138 119.836 118.700 -0.002 0.000 2.495 187 N HA 0.110 4.850 4.740 0.000 0.000 0.294 187 N C 0.136 175.662 175.510 0.027 0.000 1.276 187 N CA -0.727 52.330 53.050 0.011 0.000 0.973 187 N CB 0.379 38.874 38.487 0.014 0.000 1.143 187 N HN 0.223 nan 8.380 nan 0.000 0.589 188 D N -0.408 120.012 120.400 0.034 0.000 2.310 188 D HA -0.086 4.555 4.640 0.000 0.000 0.212 188 D C 1.598 177.940 176.300 0.069 0.000 0.965 188 D CA 0.589 54.616 54.000 0.044 0.000 0.879 188 D CB -0.090 40.732 40.800 0.038 0.000 0.921 188 D HN 0.374 nan 8.370 nan 0.000 0.510 189 L N 0.009 121.282 121.223 0.083 0.000 2.127 189 L HA -0.035 4.305 4.340 0.000 0.000 0.203 189 L C 2.027 179.017 176.870 0.199 0.000 1.080 189 L CA 0.955 55.882 54.840 0.144 0.000 0.768 189 L CB 0.053 42.211 42.059 0.165 0.000 0.924 189 L HN -0.191 nan 8.230 nan 0.000 0.444 190 V N -0.601 119.365 119.914 0.087 0.000 2.426 190 V HA -0.136 3.984 4.120 0.000 0.000 0.242 190 V C 2.467 178.628 176.094 0.113 0.000 1.036 190 V CA 1.459 63.783 62.300 0.041 0.000 1.044 190 V CB -0.490 31.238 31.823 -0.157 0.000 0.688 190 V HN 0.411 nan 8.190 nan 0.000 0.462 191 K N 0.627 121.068 120.400 0.069 0.000 2.077 191 K HA -0.248 4.073 4.320 0.000 0.000 0.213 191 K C -0.266 176.378 176.600 0.073 0.000 1.051 191 K CA 2.390 58.710 56.287 0.056 0.000 0.929 191 K CB -1.164 31.355 32.500 0.031 0.000 0.715 191 K HN 0.368 nan 8.250 nan 0.000 0.451 192 P HA -0.154 nan 4.420 nan 0.000 0.218 192 P C 0.828 178.190 177.300 0.104 0.000 1.146 192 P CA 1.338 64.487 63.100 0.082 0.000 0.813 192 P CB 0.089 31.839 31.700 0.084 0.000 0.778 193 I N -4.277 116.388 120.570 0.159 0.000 3.172 193 I HA 0.058 4.228 4.170 0.000 0.000 0.278 193 I C 1.119 177.378 176.117 0.237 0.000 1.174 193 I CA 0.341 61.758 61.300 0.194 0.000 1.445 193 I CB 0.080 38.246 38.000 0.276 0.000 1.175 193 I HN -0.032 nan 8.210 nan 0.000 0.447 194 H N 1.105 120.233 119.070 0.095 0.000 3.108 194 H HA 0.171 4.727 4.556 0.000 0.000 0.329 194 H C -0.133 175.214 175.328 0.032 0.000 0.978 194 H CA -0.084 56.001 56.048 0.061 0.000 1.413 194 H CB 1.914 31.718 29.762 0.069 0.000 1.670 194 H HN 0.103 nan 8.280 nan 0.000 0.512 195 E N 3.595 123.674 120.200 -0.203 0.000 2.340 195 E HA -0.077 4.273 4.350 0.000 0.000 0.194 195 E C 1.479 177.960 176.600 -0.199 0.000 0.996 195 E CA 0.245 56.559 56.400 -0.143 0.000 0.869 195 E CB 0.476 30.120 29.700 -0.094 0.000 0.835 195 E HN 0.354 nan 8.360 nan 0.000 0.493 196 K N 0.765 120.914 120.400 -0.420 0.000 2.034 196 K HA -0.091 4.229 4.320 0.000 0.000 0.214 196 K C 0.000 176.542 176.600 -0.098 0.000 1.051 196 K CA 1.552 57.677 56.287 -0.269 0.000 0.931 196 K CB -0.042 32.252 32.500 -0.344 0.000 0.715 196 K HN 0.237 nan 8.250 nan 0.000 0.446 200 V N 1.885 121.747 119.914 -0.087 0.000 2.555 200 V HA 0.315 4.435 4.120 0.000 0.000 0.286 200 V C 0.463 176.496 176.094 -0.102 0.000 1.044 200 V CA 0.039 62.279 62.300 -0.099 0.000 1.026 200 V CB 0.626 32.375 31.823 -0.122 0.000 0.981 200 V HN 0.344 nan 8.190 nan 0.000 0.480 201 L N 5.978 127.128 121.223 -0.123 0.000 2.386 201 L HA 0.599 4.939 4.340 0.000 0.000 0.271 201 L C -0.744 176.035 176.870 -0.151 0.000 0.993 201 L CA -0.467 54.279 54.840 -0.157 0.000 0.819 201 L CB 2.023 44.001 42.059 -0.136 0.000 1.294 201 L HN 0.416 nan 8.230 nan 0.000 0.414 202 L N 3.756 124.875 121.223 -0.174 0.000 2.296 202 L HA 0.340 4.681 4.340 0.000 0.000 0.286 202 L C 0.069 176.893 176.870 -0.076 0.000 1.023 202 L CA -0.473 54.301 54.840 -0.110 0.000 0.812 202 L CB 1.722 43.705 42.059 -0.126 0.000 1.223 202 L HN 0.544 nan 8.230 nan 0.000 0.421 203 L N 1.306 122.510 121.223 -0.032 0.000 2.672 203 L HA 0.169 4.510 4.340 0.000 0.000 0.236 203 L C 1.047 177.954 176.870 0.060 0.000 1.092 203 L CA 0.650 55.482 54.840 -0.013 0.000 0.887 203 L CB 0.407 42.461 42.059 -0.010 0.000 1.168 203 L HN 0.737 nan 8.230 nan 0.000 0.502 204 T N -4.322 110.285 114.554 0.089 0.000 2.940 204 T HA 0.310 4.661 4.350 0.000 0.000 0.288 204 T C 1.043 175.887 174.700 0.240 0.000 1.033 204 T CA -0.685 61.515 62.100 0.166 0.000 1.033 204 T CB 2.005 70.943 68.868 0.116 0.000 1.079 204 T HN 0.058 nan 8.240 nan 0.000 0.496 205 R N 0.568 121.293 120.500 0.375 0.000 2.120 205 R HA -0.105 4.236 4.340 0.000 0.000 0.234 205 R C 1.924 178.361 176.300 0.228 0.000 1.123 205 R CA 1.640 58.009 56.100 0.449 0.000 0.975 205 R CB -0.151 30.331 30.300 0.304 0.000 0.866 205 R HN 0.830 nan 8.270 nan 0.000 0.446 206 E N 0.597 120.889 120.200 0.153 0.000 2.150 206 E HA -0.199 4.151 4.350 0.000 0.000 0.193 206 E C 1.448 178.108 176.600 0.101 0.000 0.985 206 E CA 1.159 57.622 56.400 0.104 0.000 0.814 206 E CB -0.209 29.538 29.700 0.077 0.000 0.752 206 E HN 0.573 nan 8.360 nan 0.000 0.466 207 E N 0.870 121.129 120.200 0.099 0.000 2.072 207 E HA -0.110 4.240 4.350 0.000 0.000 0.190 207 E C 2.280 178.944 176.600 0.107 0.000 0.982 207 E CA 1.745 58.197 56.400 0.087 0.000 0.803 207 E CB -0.203 29.529 29.700 0.052 0.000 0.755 207 E HN 0.468 nan 8.360 nan 0.000 0.453 208 T N 0.032 114.636 114.554 0.083 0.000 2.788 208 T HA -0.158 4.192 4.350 0.000 0.000 0.268 208 T C 1.708 176.482 174.700 0.124 0.000 1.044 208 T CA 0.936 63.064 62.100 0.047 0.000 1.139 208 T CB -0.100 68.703 68.868 -0.108 0.000 0.867 208 T HN -0.053 nan 8.240 nan 0.000 0.454 209 E N 1.272 121.544 120.200 0.119 0.000 2.077 209 E HA -0.026 4.324 4.350 0.000 0.000 0.193 209 E C 2.345 179.008 176.600 0.105 0.000 0.989 209 E CA 0.704 57.165 56.400 0.102 0.000 0.800 209 E CB -0.368 29.382 29.700 0.083 0.000 0.746 209 E HN 0.466 nan 8.360 nan 0.000 0.452 210 I N 0.211 120.852 120.570 0.119 0.000 2.264 210 I HA -0.201 3.969 4.170 0.000 0.000 0.248 210 I C 1.651 177.857 176.117 0.149 0.000 1.111 210 I CA 0.615 61.983 61.300 0.112 0.000 1.382 210 I CB -1.022 37.046 38.000 0.113 0.000 1.060 210 I HN 0.194 nan 8.210 nan 0.000 0.418 214 A N 4.672 127.493 122.820 0.001 0.000 2.587 214 A HA 0.180 4.500 4.320 0.000 0.000 0.233 214 A C -2.032 175.545 177.584 -0.011 0.000 1.049 214 A CA -0.263 51.773 52.037 -0.001 0.000 0.754 214 A CB -0.493 18.509 19.000 0.005 0.000 0.977 214 A HN 0.099 nan 8.150 nan 0.000 0.509 215 P HA -0.095 nan 4.420 nan 0.000 0.270 215 P C 0.962 178.286 177.300 0.039 0.000 1.223 215 P CA -0.349 62.773 63.100 0.036 0.000 0.785 215 P CB 0.371 32.090 31.700 0.032 0.000 0.923 216 W N 2.268 123.491 121.300 -0.127 0.000 2.318 216 W HA -0.226 4.435 4.660 0.000 0.000 0.313 216 W C 1.190 177.578 176.519 -0.218 0.000 1.221 216 W CA 1.766 58.998 57.345 -0.188 0.000 1.266 216 W CB -0.439 28.940 29.460 -0.136 0.000 1.150 216 W HN 0.374 nan 8.180 nan 0.000 0.496 217 D N -0.080 120.196 120.400 -0.207 0.000 2.203 217 D HA -0.255 4.385 4.640 0.000 0.000 0.199 217 D C 1.865 177.826 176.300 -0.565 0.000 0.997 217 D CA 1.924 55.706 54.000 -0.363 0.000 0.863 217 D CB -0.383 40.343 40.800 -0.123 0.000 0.928 217 D HN 0.498 nan 8.370 nan 0.000 0.458 218 E N 0.225 120.211 120.200 -0.356 0.000 2.045 218 E HA 0.003 4.353 4.350 0.000 0.000 0.190 218 E C 2.112 178.524 176.600 -0.313 0.000 0.968 218 E CA 0.520 56.775 56.400 -0.242 0.000 0.813 218 E CB 0.056 29.722 29.700 -0.057 0.000 0.780 218 E HN 0.067 nan 8.360 nan 0.000 0.455 219 A N 2.468 125.129 122.820 -0.265 0.000 1.986 219 A HA -0.261 4.059 4.320 0.000 0.000 0.220 219 A C 2.047 179.426 177.584 -0.341 0.000 1.171 219 A CA 2.221 54.150 52.037 -0.180 0.000 0.640 219 A CB -0.779 18.136 19.000 -0.142 0.000 0.811 219 A HN 0.404 nan 8.150 nan 0.000 0.451 220 K N -0.921 118.898 120.400 -0.968 0.000 2.519 220 K HA -0.143 4.177 4.320 0.000 0.000 0.196 220 K C 1.155 177.431 176.600 -0.540 0.000 1.041 220 K CA 1.615 57.178 56.287 -1.207 0.000 0.954 220 K CB -0.594 30.701 32.500 -2.008 0.000 0.774 220 K HN 0.713 nan 8.250 nan 0.000 0.480 221 H N 0.291 119.184 119.070 -0.295 0.000 2.555 221 H HA 0.124 4.680 4.556 0.000 0.000 0.269 221 H C 1.376 176.644 175.328 -0.099 0.000 0.988 221 H CA 0.278 56.225 56.048 -0.168 0.000 1.178 221 H CB 0.145 29.831 29.762 -0.128 0.000 1.373 221 H HN 0.104 nan 8.280 nan 0.000 0.588 222 L N 0.051 121.292 121.223 0.030 0.000 2.492 222 L HA 0.109 4.449 4.340 0.000 0.000 0.223 222 L C 1.652 178.504 176.870 -0.030 0.000 1.132 222 L CA -0.182 54.668 54.840 0.017 0.000 0.850 222 L CB 0.148 42.236 42.059 0.047 0.000 0.966 222 L HN 0.196 nan 8.230 nan 0.000 0.454 223 A N 1.779 124.578 122.820 -0.035 0.000 2.900 223 A HA 0.143 4.463 4.320 0.000 0.000 0.246 223 A C 0.569 178.138 177.584 -0.026 0.000 1.725 223 A CA -0.159 51.856 52.037 -0.037 0.000 1.400 223 A CB -1.039 17.949 19.000 -0.021 0.000 0.973 223 A HN 0.458 nan 8.150 nan 0.000 0.635 224 R N -0.235 120.248 120.500 -0.028 0.000 2.854 224 R HA 0.732 5.073 4.340 0.000 0.000 0.271 224 R C -3.117 173.165 176.300 -0.029 0.000 0.996 224 R CA -2.054 54.033 56.100 -0.021 0.000 0.961 224 R CB 1.083 31.374 30.300 -0.015 0.000 1.182 224 R HN 0.073 nan 8.270 nan 0.000 0.479 225 P HA 0.090 nan 4.420 nan 0.000 0.275 225 P C -0.411 176.878 177.300 -0.018 0.000 1.227 225 P CA -0.317 62.768 63.100 -0.025 0.000 0.781 225 P CB 0.861 32.551 31.700 -0.018 0.000 0.906 226 L N 4.127 125.340 121.223 -0.015 0.000 2.452 226 L HA 0.225 4.565 4.340 0.000 0.000 0.267 226 L C -1.703 175.171 176.870 0.007 0.000 1.188 226 L CA -1.792 53.046 54.840 -0.003 0.000 0.821 226 L CB -0.360 41.702 42.059 0.006 0.000 1.102 226 L HN 0.258 nan 8.230 nan 0.000 0.470 227 P HA 0.001 nan 4.420 nan 0.000 0.270 227 P C 0.080 177.395 177.300 0.025 0.000 1.221 227 P CA -0.136 62.973 63.100 0.015 0.000 0.788 227 P CB 0.426 32.135 31.700 0.014 0.000 0.904 228 N N 1.283 120.000 118.700 0.027 0.000 2.166 228 N HA -0.143 4.598 4.740 0.000 0.000 0.186 228 N C 0.756 176.294 175.510 0.046 0.000 1.019 228 N CA 1.480 54.553 53.050 0.039 0.000 0.856 228 N CB -0.436 38.072 38.487 0.035 0.000 0.993 228 N HN 0.588 nan 8.380 nan 0.000 0.426 229 D N -0.202 120.219 120.400 0.036 0.000 2.328 229 D HA 0.146 4.786 4.640 0.000 0.000 0.221 229 D C 1.254 177.576 176.300 0.037 0.000 1.072 229 D CA -0.035 53.987 54.000 0.036 0.000 0.850 229 D CB -0.115 40.701 40.800 0.027 0.000 0.922 229 D HN 0.079 nan 8.370 nan 0.000 0.516 230 A N 0.044 122.888 122.820 0.039 0.000 2.016 230 A HA 0.224 4.544 4.320 0.000 0.000 0.217 230 A C 0.968 178.581 177.584 0.048 0.000 1.162 230 A CA 0.517 52.576 52.037 0.037 0.000 0.662 230 A CB -0.162 18.856 19.000 0.031 0.000 0.812 230 A HN 0.298 nan 8.150 nan 0.000 0.450 231 L N -1.126 120.139 121.223 0.071 0.000 2.256 231 L HA 0.709 5.049 4.340 0.000 0.000 0.261 231 L C -0.330 176.597 176.870 0.096 0.000 1.022 231 L CA -1.157 53.739 54.840 0.094 0.000 0.828 231 L CB 1.785 43.933 42.059 0.150 0.000 1.374 231 L HN 0.412 nan 8.230 nan 0.000 0.436 232 I N -2.075 118.549 120.570 0.091 0.000 3.174 232 I HA 0.510 4.680 4.170 0.000 0.000 0.313 232 I C -1.099 175.025 176.117 0.011 0.000 1.155 232 I CA -0.876 60.456 61.300 0.053 0.000 0.977 232 I CB 2.525 40.531 38.000 0.010 0.000 1.248 232 I HN 0.363 nan 8.210 nan 0.000 0.453 233 I N 3.268 123.793 120.570 -0.075 0.000 2.282 233 I HA 0.192 4.362 4.170 0.000 0.000 0.290 233 I C 1.036 177.049 176.117 -0.173 0.000 1.090 233 I CA -0.263 60.880 61.300 -0.261 0.000 1.231 233 I CB 1.356 39.199 38.000 -0.261 0.000 1.434 233 I HN 0.646 nan 8.210 nan 0.000 0.487 234 L N 4.628 125.758 121.223 -0.156 0.000 2.093 234 L HA -0.090 4.250 4.340 0.000 0.000 0.208 234 L C 0.879 177.697 176.870 -0.087 0.000 1.085 234 L CA 1.221 56.005 54.840 -0.093 0.000 0.755 234 L CB 0.165 42.183 42.059 -0.069 0.000 0.904 234 L HN 0.799 nan 8.230 nan 0.000 0.435 235 S N -1.769 113.882 115.700 -0.080 0.000 2.627 235 S HA 0.424 4.894 4.470 0.000 0.000 0.268 235 S C -0.850 173.760 174.600 0.016 0.000 1.130 235 S CA -1.043 57.131 58.200 -0.044 0.000 0.819 235 S CB 1.688 64.849 63.200 -0.066 0.000 1.100 235 S HN 0.142 nan 8.310 nan 0.000 0.465 236 R N 0.837 121.354 120.500 0.029 0.000 2.435 236 R HA 0.514 4.855 4.340 0.000 0.000 0.308 236 R C -1.062 175.297 176.300 0.099 0.000 0.975 236 R CA -0.387 55.752 56.100 0.065 0.000 0.867 236 R CB 1.731 32.037 30.300 0.009 0.000 1.171 236 R HN 0.744 nan 8.270 nan 0.000 0.470 237 E N 3.554 123.874 120.200 0.199 0.000 2.263 237 E HA 0.428 4.779 4.350 0.000 0.000 0.264 237 E C -2.332 174.366 176.600 0.164 0.000 0.923 237 E CA -2.130 54.363 56.400 0.155 0.000 0.802 237 E CB 2.160 31.949 29.700 0.148 0.000 1.228 237 E HN 0.253 nan 8.360 nan 0.000 0.417 238 P HA -0.041 nan 4.420 nan 0.000 0.275 238 P C -0.927 176.484 177.300 0.185 0.000 1.266 238 P CA -0.300 62.886 63.100 0.143 0.000 0.793 238 P CB 0.483 32.250 31.700 0.112 0.000 1.074 239 Y N 0.154 120.503 120.300 0.082 0.000 2.511 239 Y HA 0.304 4.854 4.550 0.000 0.000 0.332 239 Y C 1.708 177.658 175.900 0.082 0.000 1.177 239 Y CA 2.104 60.254 58.100 0.084 0.000 1.422 239 Y CB -0.296 38.199 38.460 0.057 0.000 1.271 239 Y HN 0.826 nan 8.280 nan 0.000 0.550 240 G N 2.768 111.582 108.800 0.025 0.000 2.195 240 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 240 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 240 G C 0.298 175.241 174.900 0.072 0.000 0.984 240 G CA 0.197 45.366 45.100 0.115 0.000 0.633 240 G HN 0.902 nan 8.290 nan 0.000 0.525 241 S N 0.350 116.096 115.700 0.076 0.000 2.498 241 S HA 0.546 5.016 4.470 0.000 0.000 0.281 241 S C 0.383 174.994 174.600 0.018 0.000 1.265 241 S CA 1.048 59.276 58.200 0.047 0.000 1.071 241 S CB 0.895 64.130 63.200 0.058 0.000 0.894 241 S HN 1.256 nan 8.310 nan 0.000 0.491 242 S N 3.414 119.098 115.700 -0.025 0.000 2.568 242 S HA 0.536 5.006 4.470 0.000 0.000 0.293 242 S C 0.930 175.469 174.600 -0.102 0.000 1.089 242 S CA -0.870 57.299 58.200 -0.051 0.000 0.945 242 S CB 1.001 64.193 63.200 -0.014 0.000 1.077 242 S HN 0.767 nan 8.310 nan 0.000 0.485 243 I N 1.695 122.186 120.570 -0.131 0.000 3.035 243 I HA 0.386 4.557 4.170 0.000 0.000 0.271 243 I C 0.849 176.909 176.117 -0.095 0.000 1.190 243 I CA -0.035 61.181 61.300 -0.140 0.000 1.472 243 I CB -0.054 37.837 38.000 -0.181 0.000 1.116 243 I HN 0.350 nan 8.210 nan 0.000 0.443 244 V N 0.000 119.869 119.914 -0.076 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 244 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556