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 1hf2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVDFKMTKEG LVLLIKDYQN LEEVLNAISA RITQMGGFFA KGDRISLMIE DATA SEQUENCE NHNKHSQDIP RIVSHLRNLG LEVSQILVGS TVEXXXXDLK VQSRTTVEST DATA SEQUENCE GKVIKRNIRS GQTVVHSGDV IVFGNVNKGA EILAGGSVVV FGKAQGNIRA DATA SEQUENCE GLNEGGQAVV AALDLQTSLI QIAGFITHSK GEENVPSIAH VKGNRIVIEP DATA SEQUENCE FDKVSF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 V N 2.146 122.018 119.914 -0.070 0.000 2.407 2 V HA 0.533 4.656 4.120 0.005 0.000 0.291 2 V C -1.709 174.310 176.094 -0.125 0.000 1.018 2 V CA -0.324 61.901 62.300 -0.126 0.000 0.842 2 V CB 1.471 33.206 31.823 -0.146 0.000 0.996 2 V HN 0.404 nan 8.190 nan 0.000 0.426 3 D N 3.297 123.602 120.400 -0.158 0.000 2.936 3 D HA 0.525 5.167 4.640 0.005 0.000 0.238 3 D C -0.974 175.261 176.300 -0.108 0.000 1.248 3 D CA -0.298 53.648 54.000 -0.090 0.000 0.903 3 D CB 1.340 42.131 40.800 -0.015 0.000 1.544 3 D HN 0.238 nan 8.370 nan 0.000 0.543 4 F N 2.504 122.500 119.950 0.077 0.000 2.443 4 F HA 0.413 4.942 4.527 0.003 0.000 0.353 4 F C 0.764 176.605 175.800 0.069 0.000 1.101 4 F CA 0.091 58.160 58.000 0.116 0.000 1.226 4 F CB 0.953 40.074 39.000 0.203 0.000 1.140 4 F HN 0.008 nan 8.300 nan 0.000 0.557 5 K N 3.341 123.901 120.400 0.267 0.000 2.513 5 K HA 0.399 4.722 4.320 0.005 0.000 0.251 5 K C -1.231 175.465 176.600 0.161 0.000 0.939 5 K CA -1.179 55.204 56.287 0.159 0.000 0.793 5 K CB 2.488 35.046 32.500 0.097 0.000 1.241 5 K HN 0.395 nan 8.250 nan 0.000 0.431 6 M N 3.166 122.841 119.600 0.124 0.000 2.108 6 M HA 0.133 4.616 4.480 0.005 0.000 0.347 6 M C -0.384 175.966 176.300 0.083 0.000 1.326 6 M CA 0.175 55.544 55.300 0.115 0.000 1.126 6 M CB 0.187 32.847 32.600 0.100 0.000 1.606 6 M HN 0.747 nan 8.290 nan 0.000 0.462 7 T N 1.146 115.749 114.554 0.082 0.000 2.858 7 T HA 0.530 4.883 4.350 0.005 0.000 0.285 7 T C 0.619 175.350 174.700 0.053 0.000 1.052 7 T CA -0.936 61.201 62.100 0.061 0.000 1.009 7 T CB 1.135 70.038 68.868 0.059 0.000 1.241 7 T HN 0.650 nan 8.240 nan 0.000 0.542 8 K N 0.242 120.667 120.400 0.041 0.000 2.574 8 K HA 0.016 4.339 4.320 0.005 0.000 0.193 8 K C 0.972 177.593 176.600 0.036 0.000 1.035 8 K CA 0.679 56.986 56.287 0.034 0.000 0.982 8 K CB 0.084 32.600 32.500 0.027 0.000 0.795 8 K HN 0.490 nan 8.250 nan 0.000 0.491 9 E N 0.225 120.451 120.200 0.043 0.000 2.476 9 E HA 0.108 4.460 4.350 0.005 0.000 0.196 9 E C 0.844 177.476 176.600 0.055 0.000 1.029 9 E CA 0.180 56.606 56.400 0.043 0.000 0.896 9 E CB 0.781 30.507 29.700 0.043 0.000 1.012 9 E HN 0.364 nan 8.360 nan 0.000 0.475 10 G N 1.394 110.232 108.800 0.062 0.000 2.615 10 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 10 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 10 G C -0.498 174.469 174.900 0.112 0.000 1.339 10 G CA -0.598 44.547 45.100 0.076 0.000 0.884 10 G HN 0.186 nan 8.290 nan 0.000 0.559 11 L N 0.315 121.624 121.223 0.144 0.000 2.477 11 L HA 0.425 4.768 4.340 0.005 0.000 0.272 11 L C 0.262 177.271 176.870 0.232 0.000 1.157 11 L CA -0.291 54.685 54.840 0.227 0.000 0.889 11 L CB 0.524 42.754 42.059 0.285 0.000 1.158 11 L HN 0.460 nan 8.230 nan 0.000 0.473 12 V N 5.952 126.007 119.914 0.234 0.000 2.409 12 V HA 0.204 4.327 4.120 0.005 0.000 0.291 12 V C -0.121 176.069 176.094 0.159 0.000 1.020 12 V CA -0.711 61.691 62.300 0.169 0.000 0.848 12 V CB 1.861 33.746 31.823 0.105 0.000 0.990 12 V HN 0.430 nan 8.190 nan 0.000 0.430 13 L N 6.668 127.940 121.223 0.081 0.000 2.325 13 L HA 0.441 4.784 4.340 0.005 0.000 0.284 13 L C -0.464 176.331 176.870 -0.125 0.000 1.089 13 L CA 0.422 55.159 54.840 -0.172 0.000 0.836 13 L CB 0.448 42.341 42.059 -0.277 0.000 1.184 13 L HN 0.613 nan 8.230 nan 0.000 0.444 14 L N 6.582 127.729 121.223 -0.127 0.000 2.264 14 L HA 0.487 4.830 4.340 0.005 0.000 0.289 14 L C -0.667 176.152 176.870 -0.086 0.000 1.044 14 L CA -0.273 54.529 54.840 -0.063 0.000 0.807 14 L CB 0.850 42.896 42.059 -0.022 0.000 1.192 14 L HN 0.617 nan 8.230 nan 0.000 0.425 15 I N 5.333 125.877 120.570 -0.043 0.000 2.389 15 I HA 0.292 4.465 4.170 0.005 0.000 0.288 15 I C -0.227 175.910 176.117 0.033 0.000 0.999 15 I CA -0.734 60.547 61.300 -0.031 0.000 1.129 15 I CB 1.594 39.573 38.000 -0.036 0.000 1.288 15 I HN 0.531 nan 8.210 nan 0.000 0.444 16 K N 3.316 123.737 120.400 0.035 0.000 2.107 16 K HA 0.176 4.499 4.320 0.005 0.000 0.251 16 K C -0.363 176.290 176.600 0.089 0.000 1.012 16 K CA -0.881 55.438 56.287 0.053 0.000 0.920 16 K CB 0.654 33.174 32.500 0.033 0.000 1.033 16 K HN 0.410 nan 8.250 nan 0.000 0.478 17 D N 1.661 122.097 120.400 0.060 0.000 2.581 17 D HA -0.092 4.551 4.640 0.005 0.000 0.238 17 D C -1.018 175.309 176.300 0.045 0.000 1.145 17 D CA 0.764 54.790 54.000 0.044 0.000 0.866 17 D CB -0.000 40.829 40.800 0.049 0.000 1.151 17 D HN 0.302 nan 8.370 nan 0.000 0.500 18 Y N 0.605 120.864 120.300 -0.068 0.000 2.602 18 Y HA 0.501 5.055 4.550 0.007 0.000 0.342 18 Y C 0.537 176.458 175.900 0.036 0.000 1.029 18 Y CA -0.869 57.188 58.100 -0.071 0.000 1.080 18 Y CB 1.091 39.447 38.460 -0.174 0.000 1.284 18 Y HN 0.115 nan 8.280 nan 0.000 0.485 19 Q N 0.571 120.504 119.800 0.222 0.000 2.317 19 Q HA 0.169 4.512 4.340 0.005 0.000 0.220 19 Q C -0.617 175.507 176.000 0.206 0.000 0.873 19 Q CA 0.279 56.172 55.803 0.151 0.000 0.936 19 Q CB 0.657 29.446 28.738 0.085 0.000 1.105 19 Q HN 0.764 nan 8.270 nan 0.000 0.520 20 N N 0.766 119.639 118.700 0.288 0.000 2.549 20 N HA 0.109 4.852 4.740 0.005 0.000 0.290 20 N C 0.159 175.705 175.510 0.060 0.000 1.122 20 N CA -0.025 53.126 53.050 0.168 0.000 0.885 20 N CB 1.578 40.105 38.487 0.066 0.000 1.455 20 N HN 0.054 nan 8.380 nan 0.000 0.521 21 L N 3.244 124.505 121.223 0.063 0.000 2.079 21 L HA -0.154 4.189 4.340 0.005 0.000 0.210 21 L C 1.602 178.342 176.870 -0.216 0.000 1.081 21 L CA 1.803 56.535 54.840 -0.180 0.000 0.752 21 L CB 0.130 42.184 42.059 -0.009 0.000 0.896 21 L HN 0.636 nan 8.230 nan 0.000 0.433 22 E N -0.333 119.799 120.200 -0.112 0.000 2.070 22 E HA -0.311 4.042 4.350 0.005 0.000 0.197 22 E C 2.013 178.529 176.600 -0.141 0.000 1.004 22 E CA 1.544 57.876 56.400 -0.114 0.000 0.805 22 E CB -0.176 29.489 29.700 -0.057 0.000 0.744 22 E HN 0.522 nan 8.360 nan 0.000 0.451 23 E N 0.670 120.797 120.200 -0.121 0.000 2.058 23 E HA -0.191 4.162 4.350 0.005 0.000 0.194 23 E C 2.234 178.727 176.600 -0.179 0.000 0.997 23 E CA 1.216 57.547 56.400 -0.114 0.000 0.801 23 E CB 0.118 29.775 29.700 -0.072 0.000 0.746 23 E HN 0.079 nan 8.360 nan 0.000 0.450 24 V N 1.598 121.333 119.914 -0.297 0.000 2.287 24 V HA -0.293 3.830 4.120 0.005 0.000 0.248 24 V C 2.506 178.410 176.094 -0.318 0.000 1.053 24 V CA 1.577 63.648 62.300 -0.383 0.000 1.027 24 V CB -0.484 30.896 31.823 -0.737 0.000 0.646 24 V HN 0.329 nan 8.190 nan 0.000 0.447 25 L N -0.179 120.822 121.223 -0.370 0.000 2.046 25 L HA -0.218 4.125 4.340 0.005 0.000 0.208 25 L C 2.294 178.973 176.870 -0.318 0.000 1.077 25 L CA 2.092 56.614 54.840 -0.530 0.000 0.747 25 L CB -0.900 40.743 42.059 -0.693 0.000 0.896 25 L HN 0.456 nan 8.230 nan 0.000 0.432 26 N N -0.080 118.509 118.700 -0.186 0.000 2.120 26 N HA -0.182 4.561 4.740 0.005 0.000 0.188 26 N C 1.940 177.435 175.510 -0.025 0.000 1.024 26 N CA 1.069 54.081 53.050 -0.063 0.000 0.852 26 N CB -0.134 38.320 38.487 -0.055 0.000 1.003 26 N HN 0.324 nan 8.380 nan 0.000 0.424 27 A N 1.306 124.088 122.820 -0.063 0.000 1.902 27 A HA -0.099 4.224 4.320 0.005 0.000 0.217 27 A C 2.111 179.696 177.584 0.001 0.000 1.181 27 A CA 0.961 52.976 52.037 -0.037 0.000 0.623 27 A CB -0.567 18.388 19.000 -0.075 0.000 0.818 27 A HN 0.191 nan 8.150 nan 0.000 0.443 28 I N -0.397 120.168 120.570 -0.008 0.000 2.179 28 I HA -0.241 3.932 4.170 0.005 0.000 0.242 28 I C 2.752 178.970 176.117 0.168 0.000 1.088 28 I CA 1.458 62.799 61.300 0.068 0.000 1.357 28 I CB -0.443 37.612 38.000 0.091 0.000 1.051 28 I HN 0.244 nan 8.210 nan 0.000 0.409 29 S N 0.853 116.689 115.700 0.227 0.000 2.351 29 S HA -0.241 4.231 4.470 0.005 0.000 0.220 29 S C 2.293 176.964 174.600 0.119 0.000 1.035 29 S CA 1.596 59.902 58.200 0.177 0.000 1.031 29 S CB -0.543 62.768 63.200 0.185 0.000 0.928 29 S HN 0.554 nan 8.310 nan 0.000 0.433 30 A N 1.847 124.724 122.820 0.094 0.000 1.892 30 A HA -0.220 4.103 4.320 0.005 0.000 0.218 30 A C 2.048 179.695 177.584 0.106 0.000 1.188 30 A CA 2.249 54.333 52.037 0.078 0.000 0.631 30 A CB -0.699 18.331 19.000 0.051 0.000 0.822 30 A HN 0.379 nan 8.150 nan 0.000 0.447 31 R N 0.134 120.712 120.500 0.130 0.000 2.113 31 R HA -0.100 4.243 4.340 0.005 0.000 0.231 31 R C 1.903 178.372 176.300 0.281 0.000 1.129 31 R CA 2.268 58.486 56.100 0.198 0.000 0.915 31 R CB -0.936 29.496 30.300 0.220 0.000 0.837 31 R HN 0.530 nan 8.270 nan 0.000 0.430 32 I N 0.107 120.883 120.570 0.344 0.000 2.194 32 I HA -0.333 3.840 4.170 0.005 0.000 0.246 32 I C 2.032 178.294 176.117 0.242 0.000 1.093 32 I CA 1.963 63.475 61.300 0.353 0.000 1.355 32 I CB -0.511 37.609 38.000 0.200 0.000 1.046 32 I HN 0.347 nan 8.210 nan 0.000 0.413 33 T N 0.163 114.812 114.554 0.157 0.000 2.684 33 T HA -0.240 4.113 4.350 0.005 0.000 0.267 33 T C 1.825 176.585 174.700 0.100 0.000 1.036 33 T CA 1.413 63.578 62.100 0.108 0.000 1.148 33 T CB -0.240 68.674 68.868 0.077 0.000 0.863 33 T HN 0.447 nan 8.240 nan 0.000 0.436 34 Q N 0.062 119.922 119.800 0.099 0.000 2.291 34 Q HA 0.106 4.449 4.340 0.005 0.000 0.205 34 Q C 2.084 178.120 176.000 0.059 0.000 0.970 34 Q CA 0.897 56.742 55.803 0.069 0.000 0.876 34 Q CB -0.221 28.553 28.738 0.060 0.000 0.935 34 Q HN 0.551 nan 8.270 nan 0.000 0.455 35 M N -0.447 119.209 119.600 0.093 0.000 2.514 35 M HA 0.073 4.556 4.480 0.005 0.000 0.258 35 M C 1.499 177.840 176.300 0.068 0.000 1.119 35 M CA 0.531 55.853 55.300 0.037 0.000 1.111 35 M CB -0.154 32.457 32.600 0.018 0.000 1.390 35 M HN 0.293 nan 8.290 nan 0.000 0.475 36 G N 1.555 110.423 108.800 0.113 0.000 2.674 36 G HA2 -0.412 3.551 3.960 0.005 0.000 0.375 36 G HA3 -0.412 3.551 3.960 0.005 0.000 0.375 36 G C 1.087 176.045 174.900 0.097 0.000 1.175 36 G CA 0.880 46.041 45.100 0.102 0.000 0.925 36 G HN 0.488 nan 8.290 nan 0.000 0.606 37 G N -0.368 108.466 108.800 0.056 0.000 2.656 37 G HA2 -0.283 3.680 3.960 0.005 0.000 0.223 37 G HA3 -0.283 3.680 3.960 0.005 0.000 0.223 37 G C 1.699 176.604 174.900 0.009 0.000 1.130 37 G CA 1.810 46.930 45.100 0.033 0.000 0.758 37 G HN 0.964 nan 8.290 nan 0.000 0.608 38 F N 0.581 120.416 119.950 -0.190 0.000 2.176 38 F HA 0.015 4.544 4.527 0.004 0.000 0.301 38 F C 0.677 176.232 175.800 -0.408 0.000 1.071 38 F CA 0.247 58.030 58.000 -0.362 0.000 1.289 38 F CB -0.203 38.447 39.000 -0.583 0.000 1.028 38 F HN 0.007 nan 8.300 nan 0.000 0.494 39 F N -0.139 119.731 119.950 -0.133 0.000 2.397 39 F HA 0.589 5.118 4.527 0.004 0.000 0.331 39 F C 0.443 176.149 175.800 -0.156 0.000 1.090 39 F CA -0.988 56.880 58.000 -0.221 0.000 1.065 39 F CB 0.781 39.700 39.000 -0.135 0.000 1.184 39 F HN -0.106 nan 8.300 nan 0.000 0.499 40 A N 2.655 125.524 122.820 0.082 0.000 2.350 40 A HA 0.434 4.757 4.320 0.005 0.000 0.324 40 A C 1.075 178.660 177.584 0.002 0.000 1.118 40 A CA -0.689 51.355 52.037 0.011 0.000 0.783 40 A CB 1.200 20.181 19.000 -0.033 0.000 1.236 40 A HN 0.705 nan 8.150 nan 0.000 0.457 41 K N 1.439 121.833 120.400 -0.010 0.000 2.374 41 K HA -0.174 4.149 4.320 0.005 0.000 0.202 41 K C 1.271 177.851 176.600 -0.034 0.000 1.044 41 K CA 1.805 58.077 56.287 -0.026 0.000 0.933 41 K CB -0.133 32.354 32.500 -0.022 0.000 0.745 41 K HN 0.851 nan 8.250 nan 0.000 0.474 42 G N 0.100 108.883 108.800 -0.029 0.000 3.377 42 G HA2 0.007 3.970 3.960 0.005 0.000 0.257 42 G HA3 0.007 3.970 3.960 0.005 0.000 0.257 42 G C -0.512 174.372 174.900 -0.027 0.000 1.038 42 G CA -0.378 44.705 45.100 -0.028 0.000 0.809 42 G HN 0.109 nan 8.290 nan 0.000 0.526 43 D N 1.399 121.782 120.400 -0.028 0.000 2.458 43 D HA 0.204 4.847 4.640 0.005 0.000 0.243 43 D C 0.617 176.906 176.300 -0.018 0.000 1.146 43 D CA 0.524 54.515 54.000 -0.015 0.000 0.877 43 D CB 1.061 41.879 40.800 0.029 0.000 1.176 43 D HN 0.186 nan 8.370 nan 0.000 0.461 44 R N 1.701 122.203 120.500 0.003 0.000 2.540 44 R HA 0.741 5.084 4.340 0.005 0.000 0.287 44 R C 0.176 176.505 176.300 0.048 0.000 0.980 44 R CA -0.777 55.331 56.100 0.013 0.000 0.966 44 R CB 1.384 31.692 30.300 0.012 0.000 1.106 44 R HN 0.502 nan 8.270 nan 0.000 0.480 45 I N -2.910 117.696 120.570 0.061 0.000 3.191 45 I HA 0.552 4.725 4.170 0.005 0.000 0.313 45 I C -0.724 175.446 176.117 0.088 0.000 1.193 45 I CA -0.996 60.372 61.300 0.115 0.000 0.968 45 I CB 2.520 40.638 38.000 0.196 0.000 1.262 45 I HN 0.320 nan 8.210 nan 0.000 0.456 46 S N 1.935 117.696 115.700 0.101 0.000 2.651 46 S HA 0.779 5.252 4.470 0.005 0.000 0.291 46 S C -0.906 173.732 174.600 0.064 0.000 1.141 46 S CA -0.555 57.686 58.200 0.068 0.000 1.027 46 S CB 1.759 64.996 63.200 0.062 0.000 1.043 46 S HN 0.537 nan 8.310 nan 0.000 0.530 47 L N 2.643 123.889 121.223 0.038 0.000 2.385 47 L HA 0.711 5.054 4.340 0.005 0.000 0.273 47 L C -1.020 175.863 176.870 0.023 0.000 0.990 47 L CA -0.341 54.512 54.840 0.023 0.000 0.821 47 L CB 1.419 43.488 42.059 0.017 0.000 1.279 47 L HN 0.799 nan 8.230 nan 0.000 0.412 48 M N 6.186 125.798 119.600 0.020 0.000 2.263 48 M HA 0.595 5.078 4.480 0.005 0.000 0.295 48 M C -1.936 174.393 176.300 0.049 0.000 1.028 48 M CA -0.399 54.922 55.300 0.035 0.000 0.921 48 M CB 1.642 34.263 32.600 0.036 0.000 1.601 48 M HN 0.603 nan 8.290 nan 0.000 0.440 49 I N 3.849 124.473 120.570 0.090 0.000 2.418 49 I HA 0.262 4.435 4.170 0.005 0.000 0.287 49 I C 0.705 176.917 176.117 0.158 0.000 1.008 49 I CA -0.612 60.763 61.300 0.125 0.000 1.104 49 I CB 1.930 40.033 38.000 0.172 0.000 1.264 49 I HN 0.828 nan 8.210 nan 0.000 0.438 50 E N 3.952 124.224 120.200 0.121 0.000 1.927 50 E HA -0.270 4.083 4.350 0.005 0.000 0.221 50 E C 0.860 177.518 176.600 0.098 0.000 0.965 50 E CA 1.425 57.886 56.400 0.102 0.000 0.881 50 E CB -0.076 29.665 29.700 0.067 0.000 0.810 50 E HN 0.596 nan 8.360 nan 0.000 0.569 51 N N 0.967 119.709 118.700 0.069 0.000 2.950 51 N HA -0.077 4.666 4.740 0.005 0.000 0.313 51 N C 0.976 176.443 175.510 -0.072 0.000 1.213 51 N CA -0.243 52.766 53.050 -0.067 0.000 1.184 51 N CB -0.027 38.402 38.487 -0.097 0.000 1.454 51 N HN 0.301 nan 8.380 nan 0.000 0.532 52 H N 0.700 119.799 119.070 0.048 0.000 2.353 52 H HA -0.132 4.426 4.556 0.004 0.000 0.298 52 H C 1.243 176.562 175.328 -0.014 0.000 1.103 52 H CA 1.570 57.648 56.048 0.049 0.000 1.293 52 H CB -0.219 29.568 29.762 0.042 0.000 1.372 52 H HN 0.372 nan 8.280 nan 0.000 0.501 53 N N 0.556 119.106 118.700 -0.249 0.000 2.364 53 N HA -0.141 4.601 4.740 0.005 0.000 0.183 53 N C 1.626 177.050 175.510 -0.144 0.000 1.022 53 N CA 1.305 54.313 53.050 -0.069 0.000 0.883 53 N CB -0.144 38.248 38.487 -0.159 0.000 0.965 53 N HN 0.628 nan 8.380 nan 0.000 0.438 54 K N -0.000 120.217 120.400 -0.304 0.000 2.361 54 K HA -0.017 4.306 4.320 0.005 0.000 0.196 54 K C 0.493 176.739 176.600 -0.590 0.000 1.039 54 K CA 0.731 56.730 56.287 -0.480 0.000 1.001 54 K CB 0.245 32.331 32.500 -0.689 0.000 0.795 54 K HN 0.254 nan 8.250 nan 0.000 0.495 55 H N -0.960 118.065 119.070 -0.075 0.000 3.058 55 H HA 0.092 4.651 4.556 0.005 0.000 0.266 55 H C 1.705 177.065 175.328 0.054 0.000 1.135 55 H CA 0.602 56.632 56.048 -0.031 0.000 1.174 55 H CB 0.824 30.548 29.762 -0.063 0.000 1.581 55 H HN 0.208 nan 8.280 nan 0.000 0.553 56 S N 0.793 116.570 115.700 0.128 0.000 2.407 56 S HA -0.301 4.172 4.470 0.005 0.000 0.235 56 S C 1.924 176.578 174.600 0.090 0.000 1.036 56 S CA 1.712 59.980 58.200 0.113 0.000 1.013 56 S CB -0.197 63.058 63.200 0.091 0.000 0.820 56 S HN 0.506 nan 8.310 nan 0.000 0.476 57 Q N 0.818 120.666 119.800 0.079 0.000 2.297 57 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 57 Q C 0.724 176.773 176.000 0.083 0.000 0.962 57 Q CA 1.444 57.287 55.803 0.066 0.000 0.879 57 Q CB -0.152 28.616 28.738 0.050 0.000 0.947 57 Q HN 0.510 nan 8.270 nan 0.000 0.462 58 D N 0.520 120.996 120.400 0.126 0.000 2.348 58 D HA -0.032 4.611 4.640 0.005 0.000 0.211 58 D C 1.844 178.199 176.300 0.091 0.000 0.998 58 D CA 0.523 54.600 54.000 0.128 0.000 0.873 58 D CB -0.063 40.873 40.800 0.226 0.000 0.925 58 D HN 0.551 nan 8.370 nan 0.000 0.524 59 I N -0.641 119.983 120.570 0.090 0.000 2.163 59 I HA -0.140 4.033 4.170 0.005 0.000 0.243 59 I C -0.813 175.328 176.117 0.039 0.000 1.085 59 I CA 0.971 62.308 61.300 0.063 0.000 1.347 59 I CB -2.187 35.848 38.000 0.058 0.000 1.044 59 I HN -0.124 nan 8.210 nan 0.000 0.408 60 P HA -0.148 nan 4.420 nan 0.000 0.215 60 P C 1.759 179.074 177.300 0.025 0.000 1.153 60 P CA 1.493 64.607 63.100 0.024 0.000 0.853 60 P CB -0.191 31.521 31.700 0.021 0.000 0.788 61 R N -0.573 119.943 120.500 0.026 0.000 2.081 61 R HA -0.059 4.284 4.340 0.005 0.000 0.235 61 R C 2.276 178.591 176.300 0.026 0.000 1.131 61 R CA 1.248 57.361 56.100 0.022 0.000 0.960 61 R CB -1.067 29.238 30.300 0.008 0.000 0.856 61 R HN 0.283 nan 8.270 nan 0.000 0.436 62 I N 0.132 120.709 120.570 0.012 0.000 2.252 62 I HA -0.234 3.939 4.170 0.005 0.000 0.245 62 I C 2.311 178.455 176.117 0.044 0.000 1.102 62 I CA 0.951 62.255 61.300 0.006 0.000 1.385 62 I CB -0.240 37.748 38.000 -0.018 0.000 1.064 62 I HN -0.079 nan 8.210 nan 0.000 0.414 63 V N -0.080 119.853 119.914 0.031 0.000 2.407 63 V HA -0.280 3.843 4.120 0.005 0.000 0.248 63 V C 2.580 178.689 176.094 0.025 0.000 1.055 63 V CA 2.175 64.489 62.300 0.024 0.000 1.049 63 V CB -0.469 31.363 31.823 0.014 0.000 0.662 63 V HN 0.456 nan 8.190 nan 0.000 0.455 64 S N -1.278 114.444 115.700 0.035 0.000 2.371 64 S HA -0.227 4.246 4.470 0.005 0.000 0.224 64 S C 2.128 176.754 174.600 0.043 0.000 1.029 64 S CA 1.365 59.582 58.200 0.029 0.000 0.978 64 S CB -0.473 62.746 63.200 0.031 0.000 0.833 64 S HN 0.773 nan 8.310 nan 0.000 0.466 65 H N 0.171 119.225 119.070 -0.026 0.000 2.353 65 H HA -0.037 4.520 4.556 0.001 0.000 0.300 65 H C 2.052 177.360 175.328 -0.033 0.000 1.090 65 H CA 1.645 57.675 56.048 -0.030 0.000 1.327 65 H CB -0.274 29.465 29.762 -0.038 0.000 1.383 65 H HN 0.331 nan 8.280 nan 0.000 0.508 66 L N 1.455 122.697 121.223 0.032 0.000 2.083 66 L HA -0.129 4.214 4.340 0.005 0.000 0.209 66 L C 2.885 179.702 176.870 -0.087 0.000 1.083 66 L CA 1.466 56.286 54.840 -0.033 0.000 0.752 66 L CB -0.933 41.132 42.059 0.010 0.000 0.899 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 R N -0.532 119.933 120.500 -0.060 0.000 2.075 67 R HA -0.124 4.219 4.340 0.005 0.000 0.232 67 R C 2.035 178.284 176.300 -0.085 0.000 1.126 67 R CA 1.662 57.725 56.100 -0.062 0.000 0.963 67 R CB -0.165 30.113 30.300 -0.036 0.000 0.858 67 R HN 0.512 nan 8.270 nan 0.000 0.435 68 N N 0.075 118.712 118.700 -0.105 0.000 2.205 68 N HA -0.151 4.592 4.740 0.005 0.000 0.186 68 N C 1.487 176.908 175.510 -0.148 0.000 1.015 68 N CA 0.993 53.972 53.050 -0.119 0.000 0.862 68 N CB -0.027 38.380 38.487 -0.132 0.000 0.986 68 N HN 0.230 nan 8.380 nan 0.000 0.429 69 L N -0.681 120.419 121.223 -0.204 0.000 2.478 69 L HA 0.109 4.452 4.340 0.005 0.000 0.223 69 L C 1.386 178.179 176.870 -0.129 0.000 1.140 69 L CA 0.396 55.128 54.840 -0.180 0.000 0.842 69 L CB 0.015 41.942 42.059 -0.220 0.000 0.953 69 L HN 0.316 nan 8.230 nan 0.000 0.452 70 G N -0.526 108.202 108.800 -0.120 0.000 2.192 70 G HA2 -0.180 3.783 3.960 0.005 0.000 0.193 70 G HA3 -0.180 3.783 3.960 0.005 0.000 0.193 70 G C -0.311 174.514 174.900 -0.125 0.000 0.999 70 G CA -0.608 44.431 45.100 -0.101 0.000 0.659 70 G HN 0.041 nan 8.290 nan 0.000 0.503 71 L N 0.611 121.744 121.223 -0.151 0.000 2.331 71 L HA 0.839 5.182 4.340 0.005 0.000 0.275 71 L C 0.005 176.827 176.870 -0.081 0.000 1.022 71 L CA -1.209 53.538 54.840 -0.155 0.000 0.812 71 L CB 1.783 43.704 42.059 -0.229 0.000 1.257 71 L HN 0.180 nan 8.230 nan 0.000 0.435 72 E N 1.008 121.175 120.200 -0.055 0.000 2.129 72 E HA 0.438 4.791 4.350 0.005 0.000 0.268 72 E C -1.335 175.261 176.600 -0.007 0.000 0.900 72 E CA -0.461 55.923 56.400 -0.027 0.000 0.755 72 E CB 1.301 30.987 29.700 -0.022 0.000 1.117 72 E HN 0.276 nan 8.360 nan 0.000 0.410 73 V N 4.741 124.654 119.914 -0.001 0.000 2.455 73 V HA 0.080 4.203 4.120 0.005 0.000 0.273 73 V C 1.254 177.355 176.094 0.010 0.000 1.045 73 V CA 0.700 63.008 62.300 0.013 0.000 0.976 73 V CB 0.862 32.693 31.823 0.013 0.000 0.993 73 V HN 0.896 nan 8.190 nan 0.000 0.475 74 S N 3.843 119.553 115.700 0.017 0.000 2.412 74 S HA 0.074 4.547 4.470 0.005 0.000 0.223 74 S C 0.519 175.126 174.600 0.012 0.000 1.048 74 S CA -0.028 58.179 58.200 0.013 0.000 0.954 74 S CB 0.056 63.265 63.200 0.016 0.000 0.840 74 S HN 0.859 nan 8.310 nan 0.000 0.503 75 Q N -0.160 119.650 119.800 0.017 0.000 2.416 75 Q HA 0.616 4.959 4.340 0.005 0.000 0.281 75 Q C -1.621 174.386 176.000 0.013 0.000 1.067 75 Q CA -1.115 54.695 55.803 0.012 0.000 0.809 75 Q CB 1.318 30.064 28.738 0.012 0.000 1.418 75 Q HN 0.144 nan 8.270 nan 0.000 0.411 76 I N 3.265 123.838 120.570 0.004 0.000 2.306 76 I HA 0.297 4.470 4.170 0.005 0.000 0.288 76 I C -0.194 175.916 176.117 -0.012 0.000 1.036 76 I CA -0.481 60.819 61.300 0.000 0.000 1.221 76 I CB 0.447 38.443 38.000 -0.006 0.000 1.385 76 I HN 0.648 nan 8.210 nan 0.000 0.472 77 L N 6.500 127.722 121.223 -0.001 0.000 2.375 77 L HA 0.550 4.893 4.340 0.005 0.000 0.271 77 L C -0.089 176.769 176.870 -0.020 0.000 1.107 77 L CA -0.708 54.128 54.840 -0.005 0.000 0.806 77 L CB 1.559 43.627 42.059 0.015 0.000 1.146 77 L HN 0.200 nan 8.230 nan 0.000 0.447 78 V N 1.372 121.264 119.914 -0.037 0.000 2.604 78 V HA 0.923 5.046 4.120 0.005 0.000 0.305 78 V C 0.407 176.513 176.094 0.020 0.000 1.043 78 V CA 0.194 62.462 62.300 -0.053 0.000 0.888 78 V CB 1.249 32.948 31.823 -0.208 0.000 0.995 78 V HN 1.085 nan 8.190 nan 0.000 0.429 79 G N 3.546 112.397 108.800 0.085 0.000 2.286 79 G HA2 0.440 4.403 3.960 0.005 0.000 0.118 79 G HA3 0.440 4.403 3.960 0.005 0.000 0.118 79 G C -0.405 174.543 174.900 0.080 0.000 1.267 79 G CA 0.583 45.731 45.100 0.080 0.000 1.171 79 G HN 1.696 nan 8.290 nan 0.000 0.465 80 S N -2.118 113.615 115.700 0.054 0.000 2.694 80 S HA 0.772 5.245 4.470 0.005 0.000 0.273 80 S C 0.065 174.686 174.600 0.035 0.000 1.180 80 S CA 0.730 58.957 58.200 0.046 0.000 0.864 80 S CB 0.856 64.080 63.200 0.040 0.000 1.198 80 S HN 2.178 nan 8.310 nan 0.000 0.499 81 T N -0.823 113.749 114.554 0.030 0.000 2.833 81 T HA 0.698 5.051 4.350 0.005 0.000 0.292 81 T C 0.362 175.075 174.700 0.022 0.000 1.031 81 T CA -0.074 62.041 62.100 0.025 0.000 0.937 81 T CB 0.514 69.396 68.868 0.023 0.000 1.256 81 T HN 1.941 nan 8.240 nan 0.000 0.551 82 V N -1.273 118.653 119.914 0.019 0.000 2.538 82 V HA 0.464 4.587 4.120 0.005 0.000 0.265 82 V C -0.099 176.003 176.094 0.014 0.000 0.977 82 V CA -0.993 61.317 62.300 0.016 0.000 0.852 82 V CB -0.141 31.692 31.823 0.016 0.000 1.058 82 V HN 1.222 nan 8.190 nan 0.000 0.462 89 L N 0.383 121.623 121.223 0.028 0.000 2.438 89 L HA 0.465 4.808 4.340 0.005 0.000 0.270 89 L C -0.251 176.635 176.870 0.027 0.000 0.972 89 L CA -0.862 53.996 54.840 0.030 0.000 0.831 89 L CB 2.595 44.675 42.059 0.035 0.000 1.273 89 L HN 0.010 nan 8.230 nan 0.000 0.405 90 K N 3.126 123.542 120.400 0.026 0.000 2.180 90 K HA 0.308 4.631 4.320 0.005 0.000 0.250 90 K C -0.622 175.993 176.600 0.025 0.000 1.135 90 K CA -0.361 55.941 56.287 0.024 0.000 1.037 90 K CB 0.860 33.374 32.500 0.023 0.000 1.624 90 K HN 0.259 nan 8.250 nan 0.000 0.382 91 V N 4.058 123.986 119.914 0.022 0.000 2.555 91 V HA -0.061 4.062 4.120 0.005 0.000 0.286 91 V C 1.021 177.123 176.094 0.013 0.000 1.044 91 V CA 0.207 62.517 62.300 0.018 0.000 1.026 91 V CB 0.871 32.704 31.823 0.016 0.000 0.981 91 V HN 0.759 nan 8.190 nan 0.000 0.480 92 Q N 3.774 123.580 119.800 0.009 0.000 2.418 92 Q HA 0.265 4.608 4.340 0.005 0.000 0.176 92 Q C 1.120 177.115 176.000 -0.008 0.000 0.747 92 Q CA -0.159 55.647 55.803 0.006 0.000 0.776 92 Q CB -0.106 28.642 28.738 0.016 0.000 1.118 92 Q HN 0.565 nan 8.270 nan 0.000 0.570 93 S N 0.199 115.884 115.700 -0.025 0.000 2.584 93 S HA 0.303 4.776 4.470 0.005 0.000 0.270 93 S C -0.440 174.132 174.600 -0.046 0.000 1.346 93 S CA -0.327 57.844 58.200 -0.048 0.000 1.018 93 S CB 0.507 63.647 63.200 -0.100 0.000 0.899 93 S HN 0.393 nan 8.310 nan 0.000 0.542 94 R N 0.701 121.177 120.500 -0.040 0.000 2.579 94 R HA 0.450 4.793 4.340 0.005 0.000 0.260 94 R C -1.714 174.573 176.300 -0.022 0.000 1.103 94 R CA -0.250 55.834 56.100 -0.027 0.000 0.942 94 R CB 1.551 31.843 30.300 -0.012 0.000 1.251 94 R HN 0.899 nan 8.270 nan 0.000 0.450 95 T N -0.558 113.984 114.554 -0.018 0.000 2.889 95 T HA 0.452 4.805 4.350 0.005 0.000 0.315 95 T C -0.653 174.046 174.700 -0.003 0.000 1.291 95 T CA -0.723 61.371 62.100 -0.010 0.000 1.028 95 T CB 1.877 70.737 68.868 -0.014 0.000 1.235 95 T HN 0.329 nan 8.240 nan 0.000 0.491 96 T N 1.717 116.272 114.554 0.002 0.000 2.909 96 T HA 0.385 4.738 4.350 0.005 0.000 0.286 96 T C 1.447 176.148 174.700 0.002 0.000 1.002 96 T CA -0.380 61.722 62.100 0.004 0.000 1.074 96 T CB 1.701 70.572 68.868 0.005 0.000 0.984 96 T HN 0.665 nan 8.240 nan 0.000 0.495 97 V N 1.428 121.342 119.914 0.000 0.000 2.407 97 V HA 0.036 4.159 4.120 0.005 0.000 0.245 97 V C 0.818 176.904 176.094 -0.014 0.000 1.041 97 V CA 1.446 63.743 62.300 -0.005 0.000 1.040 97 V CB -0.166 31.655 31.823 -0.004 0.000 0.671 97 V HN 0.835 nan 8.190 nan 0.000 0.455 98 E N 1.623 121.816 120.200 -0.013 0.000 2.044 98 E HA 0.246 4.599 4.350 0.005 0.000 0.282 98 E C -0.084 176.512 176.600 -0.008 0.000 1.031 98 E CA -0.076 56.311 56.400 -0.022 0.000 0.824 98 E CB 1.162 30.852 29.700 -0.017 0.000 1.076 98 E HN 0.406 nan 8.360 nan 0.000 0.395 99 S N 1.937 117.631 115.700 -0.010 0.000 2.563 99 S HA -0.031 4.441 4.470 0.005 0.000 0.284 99 S C 1.340 175.978 174.600 0.063 0.000 1.331 99 S CA 0.025 58.253 58.200 0.047 0.000 1.047 99 S CB 0.633 63.906 63.200 0.122 0.000 0.859 99 S HN 0.629 nan 8.310 nan 0.000 0.514 100 T N 1.338 115.932 114.554 0.067 0.000 3.129 100 T HA 0.518 4.870 4.350 0.005 0.000 0.251 100 T C 0.865 175.604 174.700 0.066 0.000 1.117 100 T CA 0.269 62.399 62.100 0.050 0.000 1.034 100 T CB -0.349 68.534 68.868 0.026 0.000 0.968 100 T HN 1.190 nan 8.240 nan 0.000 0.526 101 G N -0.123 108.747 108.800 0.117 0.000 2.341 101 G HA2 0.444 4.407 3.960 0.005 0.000 0.293 101 G HA3 0.444 4.407 3.960 0.005 0.000 0.293 101 G C -2.277 172.578 174.900 -0.076 0.000 1.298 101 G CA -0.974 44.165 45.100 0.066 0.000 0.868 101 G HN 0.371 nan 8.290 nan 0.000 0.540 102 K N -0.704 119.561 120.400 -0.225 0.000 2.557 102 K HA 0.607 4.930 4.320 0.005 0.000 0.261 102 K C -1.580 174.903 176.600 -0.195 0.000 0.932 102 K CA -0.706 55.373 56.287 -0.345 0.000 0.829 102 K CB 2.570 34.573 32.500 -0.828 0.000 1.358 102 K HN 0.520 nan 8.250 nan 0.000 0.430 103 V N 5.240 125.082 119.914 -0.119 0.000 2.398 103 V HA 0.464 4.587 4.120 0.005 0.000 0.286 103 V C -0.198 175.881 176.094 -0.025 0.000 1.026 103 V CA -0.679 61.592 62.300 -0.049 0.000 0.868 103 V CB 1.318 33.178 31.823 0.062 0.000 0.982 103 V HN 0.616 nan 8.190 nan 0.000 0.443 104 I N 5.097 125.651 120.570 -0.028 0.000 2.355 104 I HA 0.405 4.578 4.170 0.005 0.000 0.288 104 I C 0.275 176.441 176.117 0.083 0.000 0.999 104 I CA -0.494 60.809 61.300 0.004 0.000 1.163 104 I CB 1.569 39.553 38.000 -0.028 0.000 1.316 104 I HN 0.535 nan 8.210 nan 0.000 0.454 105 K N 8.110 128.569 120.400 0.098 0.000 2.778 105 K HA 0.357 4.680 4.320 0.005 0.000 0.238 105 K C -0.486 176.166 176.600 0.087 0.000 1.233 105 K CA -0.346 56.020 56.287 0.131 0.000 1.195 105 K CB 0.248 32.803 32.500 0.091 0.000 1.743 105 K HN 0.625 nan 8.250 nan 0.000 0.418 106 R N -1.285 119.265 120.500 0.082 0.000 2.900 106 R HA 0.205 4.548 4.340 0.005 0.000 0.286 106 R C -1.611 174.719 176.300 0.051 0.000 0.994 106 R CA -1.074 55.062 56.100 0.059 0.000 0.837 106 R CB 0.228 30.551 30.300 0.039 0.000 1.325 106 R HN -0.075 nan 8.270 nan 0.000 0.506 107 N N 0.567 119.292 118.700 0.041 0.000 2.513 107 N HA 0.335 5.078 4.740 0.005 0.000 0.274 107 N C -0.385 175.139 175.510 0.024 0.000 1.189 107 N CA -0.171 52.899 53.050 0.033 0.000 0.975 107 N CB 0.878 39.382 38.487 0.029 0.000 1.157 107 N HN 0.384 nan 8.380 nan 0.000 0.465 108 I N 1.955 122.536 120.570 0.019 0.000 2.307 108 I HA 0.228 4.400 4.170 0.005 0.000 0.289 108 I C 0.798 176.924 176.117 0.015 0.000 1.021 108 I CA -0.432 60.877 61.300 0.015 0.000 1.224 108 I CB 0.702 38.709 38.000 0.011 0.000 1.376 108 I HN 0.164 nan 8.210 nan 0.000 0.470 109 R N 3.321 123.830 120.500 0.015 0.000 2.577 109 R HA 0.267 4.610 4.340 0.005 0.000 0.269 109 R C 0.370 176.678 176.300 0.013 0.000 1.084 109 R CA -0.470 55.638 56.100 0.014 0.000 1.163 109 R CB 0.967 31.276 30.300 0.014 0.000 1.100 109 R HN 0.548 nan 8.270 nan 0.000 0.547 110 S N 0.071 115.779 115.700 0.013 0.000 2.558 110 S HA 0.127 4.600 4.470 0.005 0.000 0.291 110 S C 1.222 175.829 174.600 0.012 0.000 1.306 110 S CA 1.251 59.459 58.200 0.012 0.000 1.056 110 S CB 0.171 63.378 63.200 0.012 0.000 0.836 110 S HN 0.816 nan 8.310 nan 0.000 0.504 111 G N 3.193 112.000 108.800 0.012 0.000 2.179 111 G HA2 -0.222 3.741 3.960 0.005 0.000 0.260 111 G HA3 -0.222 3.741 3.960 0.005 0.000 0.260 111 G C -0.053 174.855 174.900 0.013 0.000 0.977 111 G CA 0.473 45.581 45.100 0.012 0.000 0.641 111 G HN 0.750 nan 8.290 nan 0.000 0.533 112 Q N 0.252 120.060 119.800 0.013 0.000 2.230 112 Q HA 0.632 4.975 4.340 0.005 0.000 0.253 112 Q C -0.666 175.343 176.000 0.015 0.000 0.919 112 Q CA -0.114 55.698 55.803 0.014 0.000 0.908 112 Q CB 1.691 30.438 28.738 0.015 0.000 1.245 112 Q HN 0.165 nan 8.270 nan 0.000 0.437 113 T N 1.354 115.918 114.554 0.017 0.000 2.841 113 T HA 0.414 4.767 4.350 0.005 0.000 0.285 113 T C -0.823 173.891 174.700 0.023 0.000 0.991 113 T CA -0.503 61.608 62.100 0.018 0.000 0.966 113 T CB 1.234 70.112 68.868 0.017 0.000 0.962 113 T HN 0.248 nan 8.240 nan 0.000 0.438 114 V N 4.041 123.970 119.914 0.026 0.000 2.398 114 V HA 0.600 4.723 4.120 0.005 0.000 0.286 114 V C -0.328 175.795 176.094 0.048 0.000 1.026 114 V CA -0.673 61.649 62.300 0.036 0.000 0.868 114 V CB 1.662 33.501 31.823 0.027 0.000 0.982 114 V HN 0.694 nan 8.190 nan 0.000 0.443 115 V N 4.781 124.735 119.914 0.066 0.000 2.531 115 V HA 0.621 4.744 4.120 0.005 0.000 0.301 115 V C -0.594 175.572 176.094 0.119 0.000 1.034 115 V CA -0.446 61.893 62.300 0.065 0.000 0.865 115 V CB 1.587 33.428 31.823 0.030 0.000 0.995 115 V HN 0.952 nan 8.190 nan 0.000 0.424 116 H N 2.175 121.245 119.070 0.000 0.000 3.112 116 H HA 0.359 4.919 4.556 0.005 0.000 0.347 116 H C -0.361 174.966 175.328 -0.001 0.000 1.188 116 H CA -0.137 55.910 56.048 -0.001 0.000 1.240 116 H CB 2.501 32.261 29.762 -0.003 0.000 1.920 116 H HN 0.753 nan 8.280 nan 0.000 0.535 117 S N 2.080 117.655 115.700 -0.208 0.000 2.600 117 S HA 0.561 5.034 4.470 0.005 0.000 0.265 117 S C 0.882 175.553 174.600 0.118 0.000 1.325 117 S CA 0.460 58.632 58.200 -0.047 0.000 1.002 117 S CB 1.252 64.386 63.200 -0.110 0.000 0.921 117 S HN 1.207 nan 8.310 nan 0.000 0.554 118 G N 1.182 110.024 108.800 0.071 0.000 2.645 118 G HA2 -0.140 3.823 3.960 0.005 0.000 0.239 118 G HA3 -0.140 3.823 3.960 0.005 0.000 0.239 118 G C -1.243 173.699 174.900 0.069 0.000 1.331 118 G CA -0.128 45.017 45.100 0.075 0.000 0.890 118 G HN 0.931 nan 8.290 nan 0.000 0.572 119 D N 0.041 120.464 120.400 0.038 0.000 2.308 119 D HA 0.425 5.068 4.640 0.005 0.000 0.251 119 D C 0.165 176.455 176.300 -0.017 0.000 1.127 119 D CA -0.035 53.968 54.000 0.005 0.000 0.876 119 D CB 1.842 42.632 40.800 -0.016 0.000 1.176 119 D HN 0.373 nan 8.370 nan 0.000 0.446 120 V N 3.781 123.676 119.914 -0.031 0.000 2.370 120 V HA 0.330 4.453 4.120 0.005 0.000 0.283 120 V C 0.347 176.374 176.094 -0.110 0.000 1.023 120 V CA -0.658 61.599 62.300 -0.072 0.000 0.857 120 V CB 1.237 33.037 31.823 -0.038 0.000 0.985 120 V HN 0.368 nan 8.190 nan 0.000 0.443 121 I N 5.463 125.931 120.570 -0.170 0.000 2.378 121 I HA 0.466 4.639 4.170 0.005 0.000 0.291 121 I C -0.595 175.316 176.117 -0.343 0.000 0.992 121 I CA -0.723 60.402 61.300 -0.292 0.000 1.154 121 I CB 2.003 39.778 38.000 -0.375 0.000 1.315 121 I HN 0.245 nan 8.210 nan 0.000 0.448 122 V N 6.918 126.631 119.914 -0.335 0.000 2.357 122 V HA 0.310 4.433 4.120 0.005 0.000 0.284 122 V C -0.546 175.394 176.094 -0.256 0.000 1.018 122 V CA -0.457 61.712 62.300 -0.218 0.000 0.841 122 V CB 1.163 32.936 31.823 -0.084 0.000 0.991 122 V HN 0.388 nan 8.190 nan 0.000 0.437 123 F N 4.599 124.574 119.950 0.043 0.000 2.451 123 F HA 0.731 5.261 4.527 0.005 0.000 0.356 123 F C 0.992 176.837 175.800 0.075 0.000 1.178 123 F CA 0.182 58.230 58.000 0.080 0.000 1.210 123 F CB 0.821 39.830 39.000 0.015 0.000 1.504 123 F HN 0.722 nan 8.300 nan 0.000 0.598 124 G N 2.108 111.030 108.800 0.202 0.000 2.350 124 G HA2 0.030 3.993 3.960 0.005 0.000 0.276 124 G HA3 0.030 3.993 3.960 0.005 0.000 0.276 124 G C -1.575 173.369 174.900 0.073 0.000 1.313 124 G CA -1.128 44.049 45.100 0.128 0.000 0.903 124 G HN 0.192 nan 8.290 nan 0.000 0.490 125 N N -0.975 117.754 118.700 0.048 0.000 2.459 125 N HA 0.630 5.373 4.740 0.005 0.000 0.288 125 N C -0.899 174.622 175.510 0.019 0.000 1.186 125 N CA -0.366 52.700 53.050 0.027 0.000 0.917 125 N CB 2.294 40.794 38.487 0.021 0.000 1.219 125 N HN 0.394 nan 8.380 nan 0.000 0.525 126 V N 1.676 121.597 119.914 0.011 0.000 2.326 126 V HA 0.271 4.394 4.120 0.005 0.000 0.281 126 V C 0.178 176.278 176.094 0.010 0.000 1.015 126 V CA -0.831 61.474 62.300 0.009 0.000 0.823 126 V CB 0.470 32.295 31.823 0.004 0.000 1.009 126 V HN 0.561 nan 8.190 nan 0.000 0.436 127 N N 3.482 122.189 118.700 0.012 0.000 2.424 127 N HA 0.306 5.049 4.740 0.005 0.000 0.257 127 N C -0.278 175.239 175.510 0.012 0.000 1.250 127 N CA -0.786 52.271 53.050 0.012 0.000 0.946 127 N CB 1.056 39.551 38.487 0.013 0.000 1.175 127 N HN 0.543 nan 8.380 nan 0.000 0.477 128 K N 0.374 120.782 120.400 0.013 0.000 2.436 128 K HA 0.076 4.399 4.320 0.005 0.000 0.275 128 K C 0.972 177.580 176.600 0.014 0.000 0.999 128 K CA 0.436 56.731 56.287 0.014 0.000 0.980 128 K CB 0.328 32.837 32.500 0.015 0.000 0.919 128 K HN 0.873 nan 8.250 nan 0.000 0.484 129 G N 0.318 109.127 108.800 0.015 0.000 2.176 129 G HA2 -0.289 3.674 3.960 0.005 0.000 0.253 129 G HA3 -0.289 3.674 3.960 0.005 0.000 0.253 129 G C 0.152 175.060 174.900 0.013 0.000 0.979 129 G CA 0.084 45.192 45.100 0.014 0.000 0.641 129 G HN 0.864 nan 8.290 nan 0.000 0.530 130 A N -0.342 122.486 122.820 0.012 0.000 2.269 130 A HA 0.798 5.121 4.320 0.005 0.000 0.319 130 A C 0.071 177.662 177.584 0.010 0.000 1.110 130 A CA -0.269 51.775 52.037 0.012 0.000 0.847 130 A CB 0.896 19.903 19.000 0.011 0.000 1.161 130 A HN 0.256 nan 8.150 nan 0.000 0.497 131 E N 0.649 120.856 120.200 0.011 0.000 2.292 131 E HA 0.473 4.826 4.350 0.005 0.000 0.272 131 E C -1.475 175.132 176.600 0.012 0.000 0.881 131 E CA -0.395 56.011 56.400 0.010 0.000 0.754 131 E CB 1.998 31.705 29.700 0.012 0.000 1.201 131 E HN 0.494 nan 8.360 nan 0.000 0.425 132 I N 3.588 124.164 120.570 0.011 0.000 2.466 132 I HA 0.391 4.564 4.170 0.005 0.000 0.289 132 I C -0.502 175.626 176.117 0.018 0.000 1.026 132 I CA -0.604 60.704 61.300 0.014 0.000 1.078 132 I CB 1.440 39.445 38.000 0.008 0.000 1.249 132 I HN 0.331 nan 8.210 nan 0.000 0.429 133 L N 5.623 126.861 121.223 0.026 0.000 2.343 133 L HA 0.770 5.113 4.340 0.005 0.000 0.278 133 L C -0.089 176.805 176.870 0.039 0.000 0.996 133 L CA -0.551 54.305 54.840 0.027 0.000 0.831 133 L CB 1.895 43.968 42.059 0.023 0.000 1.232 133 L HN 0.672 nan 8.230 nan 0.000 0.413 134 A N 1.580 124.421 122.820 0.036 0.000 2.386 134 A HA 0.683 5.006 4.320 0.005 0.000 0.311 134 A C 0.827 178.433 177.584 0.036 0.000 1.068 134 A CA -0.117 51.949 52.037 0.047 0.000 0.743 134 A CB 1.685 20.708 19.000 0.039 0.000 1.258 134 A HN 0.832 nan 8.150 nan 0.000 0.429 135 G N 1.143 109.965 108.800 0.037 0.000 2.443 135 G HA2 0.313 4.276 3.960 0.005 0.000 0.219 135 G HA3 0.313 4.276 3.960 0.005 0.000 0.219 135 G C 0.745 175.660 174.900 0.025 0.000 1.131 135 G CA 1.374 46.488 45.100 0.023 0.000 0.775 135 G HN 1.191 nan 8.290 nan 0.000 0.547 136 G N -0.446 108.372 108.800 0.029 0.000 3.247 136 G HA2 0.486 4.449 3.960 0.005 0.000 0.163 136 G HA3 0.486 4.449 3.960 0.005 0.000 0.163 136 G C -0.215 174.695 174.900 0.017 0.000 1.206 136 G CA 0.070 45.181 45.100 0.020 0.000 0.918 136 G HN 0.229 nan 8.290 nan 0.000 0.625 137 S N -1.394 114.310 115.700 0.007 0.000 2.632 137 S HA 0.588 5.061 4.470 0.005 0.000 0.267 137 S C -0.498 174.102 174.600 0.000 0.000 1.276 137 S CA -0.317 57.886 58.200 0.006 0.000 0.998 137 S CB 1.691 64.888 63.200 -0.005 0.000 0.953 137 S HN 0.413 nan 8.310 nan 0.000 0.547 138 V N 1.799 121.714 119.914 0.002 0.000 2.588 138 V HA 0.545 4.668 4.120 0.005 0.000 0.304 138 V C -0.870 175.215 176.094 -0.016 0.000 1.042 138 V CA -0.581 61.711 62.300 -0.012 0.000 0.877 138 V CB 1.887 33.708 31.823 -0.003 0.000 0.996 138 V HN 0.646 nan 8.190 nan 0.000 0.425 139 V N 4.960 124.845 119.914 -0.048 0.000 2.577 139 V HA 0.481 4.604 4.120 0.005 0.000 0.303 139 V C -0.552 175.498 176.094 -0.073 0.000 1.042 139 V CA -0.611 61.665 62.300 -0.041 0.000 0.872 139 V CB 2.204 33.996 31.823 -0.051 0.000 0.998 139 V HN 0.587 nan 8.190 nan 0.000 0.423 140 V N 5.344 125.246 119.914 -0.020 0.000 2.293 140 V HA 0.346 4.469 4.120 0.005 0.000 0.275 140 V C -0.218 175.905 176.094 0.049 0.000 1.021 140 V CA -0.301 61.990 62.300 -0.015 0.000 0.815 140 V CB 1.117 32.934 31.823 -0.010 0.000 1.025 140 V HN 0.760 nan 8.190 nan 0.000 0.448 141 F N 5.011 124.884 119.950 -0.129 0.000 2.666 141 F HA 0.621 5.151 4.527 0.005 0.000 0.362 141 F C 1.028 176.846 175.800 0.031 0.000 1.190 141 F CA 0.347 58.337 58.000 -0.016 0.000 1.328 141 F CB -0.136 38.934 39.000 0.116 0.000 1.682 141 F HN 0.629 nan 8.300 nan 0.000 0.623 142 G N 1.317 110.092 108.800 -0.041 0.000 2.356 142 G HA2 0.133 4.096 3.960 0.005 0.000 0.281 142 G HA3 0.133 4.096 3.960 0.005 0.000 0.281 142 G C -1.512 173.363 174.900 -0.041 0.000 1.246 142 G CA -1.128 43.951 45.100 -0.035 0.000 0.889 142 G HN 0.085 nan 8.290 nan 0.000 0.486 143 K N 0.365 120.754 120.400 -0.019 0.000 2.258 143 K HA 0.650 4.973 4.320 0.005 0.000 0.284 143 K C -0.166 176.432 176.600 -0.004 0.000 1.051 143 K CA -0.103 56.176 56.287 -0.014 0.000 0.923 143 K CB 1.037 33.532 32.500 -0.008 0.000 1.046 143 K HN 0.791 nan 8.250 nan 0.000 0.474 144 A N 4.800 127.617 122.820 -0.004 0.000 2.271 144 A HA 0.345 4.668 4.320 0.005 0.000 0.317 144 A C -0.759 176.827 177.584 0.004 0.000 1.245 144 A CA -0.594 51.444 52.037 0.001 0.000 0.857 144 A CB 0.860 19.860 19.000 0.000 0.000 1.175 144 A HN 0.882 nan 8.150 nan 0.000 0.512 145 Q N 1.168 120.972 119.800 0.006 0.000 3.323 145 Q HA 0.722 5.065 4.340 0.005 0.000 0.329 145 Q C 0.692 176.697 176.000 0.008 0.000 0.939 145 Q CA -0.674 55.135 55.803 0.009 0.000 0.828 145 Q CB 0.632 29.376 28.738 0.011 0.000 1.564 145 Q HN 1.663 nan 8.270 nan 0.000 0.463 146 G N 1.338 110.144 108.800 0.011 0.000 2.598 146 G HA2 -0.246 3.717 3.960 0.005 0.000 0.269 146 G HA3 -0.246 3.717 3.960 0.005 0.000 0.269 146 G C -0.763 174.139 174.900 0.003 0.000 1.289 146 G CA -0.154 44.952 45.100 0.010 0.000 0.926 146 G HN 0.523 nan 8.290 nan 0.000 0.567 147 N N 0.097 118.797 118.700 0.001 0.000 2.417 147 N HA 0.588 5.331 4.740 0.005 0.000 0.274 147 N C -0.451 175.056 175.510 -0.006 0.000 0.987 147 N CA -0.344 52.701 53.050 -0.009 0.000 0.912 147 N CB 1.520 40.002 38.487 -0.009 0.000 1.177 147 N HN 0.555 nan 8.380 nan 0.000 0.490 148 I N 2.094 122.658 120.570 -0.010 0.000 2.355 148 I HA 0.341 4.513 4.170 0.005 0.000 0.288 148 I C 0.045 176.162 176.117 -0.000 0.000 0.999 148 I CA -0.606 60.693 61.300 -0.002 0.000 1.163 148 I CB 1.252 39.252 38.000 0.000 0.000 1.316 148 I HN 0.134 nan 8.210 nan 0.000 0.454 149 R N 5.385 125.889 120.500 0.007 0.000 2.337 149 R HA 0.768 5.111 4.340 0.005 0.000 0.319 149 R C -0.685 175.628 176.300 0.022 0.000 0.954 149 R CA -0.428 55.680 56.100 0.014 0.000 0.840 149 R CB 1.934 32.242 30.300 0.013 0.000 1.164 149 R HN 0.694 nan 8.270 nan 0.000 0.472 150 A N 0.883 123.720 122.820 0.028 0.000 2.346 150 A HA 0.724 5.047 4.320 0.005 0.000 0.313 150 A C 0.821 178.428 177.584 0.038 0.000 1.140 150 A CA -0.289 51.766 52.037 0.030 0.000 0.826 150 A CB 1.198 20.215 19.000 0.028 0.000 1.332 150 A HN 0.778 nan 8.150 nan 0.000 0.457 151 G N -0.714 108.106 108.800 0.034 0.000 2.203 151 G HA2 -0.231 3.732 3.960 0.005 0.000 0.263 151 G HA3 -0.231 3.732 3.960 0.005 0.000 0.263 151 G C 0.637 175.562 174.900 0.041 0.000 1.012 151 G CA 0.654 45.777 45.100 0.038 0.000 0.749 151 G HN 0.891 nan 8.290 nan 0.000 0.512 152 L N -1.289 119.954 121.223 0.035 0.000 2.450 152 L HA -0.032 4.311 4.340 0.005 0.000 0.224 152 L C 2.189 179.073 176.870 0.023 0.000 1.149 152 L CA 1.462 56.320 54.840 0.030 0.000 0.816 152 L CB -0.296 41.776 42.059 0.022 0.000 0.932 152 L HN 0.281 nan 8.230 nan 0.000 0.449 153 N N -0.811 117.902 118.700 0.021 0.000 2.419 153 N HA -0.049 4.694 4.740 0.005 0.000 0.216 153 N C 1.537 177.057 175.510 0.016 0.000 1.118 153 N CA 0.562 53.621 53.050 0.014 0.000 0.850 153 N CB 0.344 38.834 38.487 0.005 0.000 1.292 153 N HN 0.435 nan 8.380 nan 0.000 0.467 154 E N 0.120 120.331 120.200 0.019 0.000 2.400 154 E HA 0.327 4.680 4.350 0.005 0.000 0.195 154 E C 0.788 177.404 176.600 0.026 0.000 1.012 154 E CA 0.537 56.948 56.400 0.017 0.000 0.875 154 E CB 0.503 30.209 29.700 0.010 0.000 0.859 154 E HN 0.102 nan 8.360 nan 0.000 0.498 155 G N -0.120 108.704 108.800 0.040 0.000 2.384 155 G HA2 -0.170 3.793 3.960 0.005 0.000 0.204 155 G HA3 -0.170 3.793 3.960 0.005 0.000 0.204 155 G C 0.570 175.510 174.900 0.066 0.000 1.237 155 G CA -0.380 44.756 45.100 0.060 0.000 1.060 155 G HN 0.366 nan 8.290 nan 0.000 0.514 156 G N -0.517 108.329 108.800 0.076 0.000 2.848 156 G HA2 0.253 4.216 3.960 0.005 0.000 0.208 156 G HA3 0.253 4.216 3.960 0.005 0.000 0.208 156 G C 1.260 176.153 174.900 -0.011 0.000 1.152 156 G CA 1.399 46.513 45.100 0.023 0.000 0.789 156 G HN 0.602 nan 8.290 nan 0.000 0.531 157 Q N -0.074 119.733 119.800 0.011 0.000 2.424 157 Q HA 0.253 4.596 4.340 0.005 0.000 0.204 157 Q C 1.469 177.470 176.000 0.001 0.000 0.933 157 Q CA 0.107 55.913 55.803 0.005 0.000 0.929 157 Q CB 0.414 29.144 28.738 -0.012 0.000 1.037 157 Q HN 0.438 nan 8.270 nan 0.000 0.511 158 A N 1.401 124.227 122.820 0.011 0.000 2.406 158 A HA 0.366 4.689 4.320 0.005 0.000 0.243 158 A C 0.354 177.963 177.584 0.043 0.000 1.082 158 A CA -0.212 51.834 52.037 0.015 0.000 0.786 158 A CB 0.388 19.402 19.000 0.022 0.000 1.029 158 A HN 0.122 nan 8.150 nan 0.000 0.495 159 V N -1.874 118.069 119.914 0.048 0.000 3.160 159 V HA 0.851 4.974 4.120 0.005 0.000 0.310 159 V C -0.737 175.398 176.094 0.069 0.000 1.181 159 V CA -0.785 61.572 62.300 0.095 0.000 1.047 159 V CB 1.564 33.478 31.823 0.152 0.000 1.068 159 V HN 0.809 nan 8.190 nan 0.000 0.441 160 V N 1.041 121.004 119.914 0.082 0.000 2.525 160 V HA 0.934 5.057 4.120 0.005 0.000 0.299 160 V C 0.164 176.299 176.094 0.069 0.000 1.034 160 V CA 0.269 62.602 62.300 0.055 0.000 0.863 160 V CB 1.239 33.086 31.823 0.039 0.000 0.999 160 V HN 1.559 nan 8.190 nan 0.000 0.423 161 A N 3.731 126.584 122.820 0.055 0.000 2.454 161 A HA 1.074 5.397 4.320 0.005 0.000 0.302 161 A C -0.530 177.077 177.584 0.038 0.000 1.079 161 A CA -0.118 51.957 52.037 0.063 0.000 0.731 161 A CB 2.134 21.184 19.000 0.083 0.000 1.299 161 A HN 1.725 nan 8.150 nan 0.000 0.413 162 A N 0.338 123.175 122.820 0.029 0.000 2.606 162 A HA 0.631 4.954 4.320 0.005 0.000 0.293 162 A C 0.138 177.697 177.584 -0.040 0.000 1.082 162 A CA -0.501 51.533 52.037 -0.005 0.000 0.685 162 A CB 0.159 19.157 19.000 -0.003 0.000 1.284 162 A HN 0.884 nan 8.150 nan 0.000 0.408 163 L N -0.458 120.699 121.223 -0.110 0.000 2.109 163 L HA 0.062 4.405 4.340 0.005 0.000 0.207 163 L C 0.280 177.106 176.870 -0.072 0.000 1.086 163 L CA 1.308 56.051 54.840 -0.161 0.000 0.760 163 L CB 0.128 42.016 42.059 -0.286 0.000 0.910 163 L HN 0.736 nan 8.230 nan 0.000 0.437 164 D N 0.016 120.387 120.400 -0.048 0.000 2.346 164 D HA 0.153 4.796 4.640 0.005 0.000 0.255 164 D C -0.734 175.562 176.300 -0.007 0.000 1.276 164 D CA -0.424 53.565 54.000 -0.019 0.000 0.941 164 D CB 1.108 41.895 40.800 -0.023 0.000 1.199 164 D HN -0.208 nan 8.370 nan 0.000 0.537 165 L N 3.585 124.811 121.223 0.005 0.000 2.511 165 L HA 0.221 4.564 4.340 0.005 0.000 0.239 165 L C 0.139 177.016 176.870 0.012 0.000 1.400 165 L CA 0.409 55.256 54.840 0.011 0.000 1.226 165 L CB -0.242 41.830 42.059 0.021 0.000 1.475 165 L HN 0.260 nan 8.230 nan 0.000 0.428 166 Q N 1.386 121.192 119.800 0.009 0.000 3.122 166 Q HA 0.199 4.542 4.340 0.005 0.000 0.360 166 Q C 0.281 176.289 176.000 0.014 0.000 1.300 166 Q CA -0.046 55.764 55.803 0.013 0.000 0.982 166 Q CB -0.501 28.243 28.738 0.011 0.000 1.534 166 Q HN 0.589 nan 8.270 nan 0.000 0.474 167 T N -3.303 111.259 114.554 0.013 0.000 2.897 167 T HA 0.302 4.655 4.350 0.005 0.000 0.294 167 T C 1.296 176.005 174.700 0.015 0.000 1.004 167 T CA -0.478 61.627 62.100 0.009 0.000 1.106 167 T CB 1.469 70.336 68.868 -0.002 0.000 0.949 167 T HN 0.070 nan 8.240 nan 0.000 0.520 168 S N 1.771 117.481 115.700 0.017 0.000 2.383 168 S HA 0.120 4.593 4.470 0.005 0.000 0.227 168 S C 0.533 175.132 174.600 -0.001 0.000 1.026 168 S CA 0.302 58.528 58.200 0.042 0.000 0.981 168 S CB -0.515 62.712 63.200 0.045 0.000 0.818 168 S HN 0.740 nan 8.310 nan 0.000 0.472 169 L N -0.058 121.125 121.223 -0.066 0.000 2.506 169 L HA 0.596 4.939 4.340 0.005 0.000 0.257 169 L C -2.200 174.606 176.870 -0.107 0.000 0.964 169 L CA -0.740 53.991 54.840 -0.182 0.000 0.836 169 L CB 1.732 43.668 42.059 -0.205 0.000 1.384 169 L HN 0.019 nan 8.230 nan 0.000 0.410 170 I N 3.552 124.052 120.570 -0.117 0.000 2.534 170 I HA 0.410 4.583 4.170 0.005 0.000 0.288 170 I C -1.108 174.988 176.117 -0.035 0.000 1.077 170 I CA -0.335 60.935 61.300 -0.050 0.000 1.051 170 I CB 2.069 40.054 38.000 -0.025 0.000 1.234 170 I HN 0.623 nan 8.210 nan 0.000 0.425 171 Q N 7.053 126.850 119.800 -0.004 0.000 2.365 171 Q HA 0.718 5.061 4.340 0.005 0.000 0.269 171 Q C -1.783 174.251 176.000 0.056 0.000 1.061 171 Q CA -0.699 55.122 55.803 0.030 0.000 0.816 171 Q CB 2.808 31.558 28.738 0.021 0.000 1.325 171 Q HN 0.653 nan 8.270 nan 0.000 0.446 172 I N 3.635 124.267 120.570 0.104 0.000 2.529 172 I HA 0.466 4.638 4.170 0.005 0.000 0.284 172 I C 0.311 176.545 176.117 0.196 0.000 1.088 172 I CA -0.149 61.212 61.300 0.102 0.000 1.062 172 I CB 1.344 39.370 38.000 0.043 0.000 1.218 172 I HN 1.051 nan 8.210 nan 0.000 0.442 173 A N 5.251 128.158 122.820 0.146 0.000 5.295 173 A HA -0.251 4.072 4.320 0.005 0.000 0.313 173 A C 1.549 179.226 177.584 0.155 0.000 1.912 173 A CA 1.363 53.499 52.037 0.166 0.000 0.714 173 A CB -1.943 17.210 19.000 0.255 0.000 1.319 173 A HN 1.006 nan 8.150 nan 0.000 0.375 174 G N -1.854 107.044 108.800 0.164 0.000 2.603 174 G HA2 0.427 4.390 3.960 0.005 0.000 0.214 174 G HA3 0.427 4.390 3.960 0.005 0.000 0.214 174 G C 0.488 175.341 174.900 -0.078 0.000 1.140 174 G CA 0.735 45.811 45.100 -0.039 0.000 0.800 174 G HN 0.590 nan 8.290 nan 0.000 0.533 175 F N 0.482 120.432 119.950 -0.000 0.000 2.444 175 F HA 0.608 5.137 4.527 0.005 0.000 0.331 175 F C 0.634 176.426 175.800 -0.014 0.000 1.167 175 F CA -0.608 57.389 58.000 -0.005 0.000 1.262 175 F CB 0.521 39.518 39.000 -0.006 0.000 1.196 175 F HN -0.159 nan 8.300 nan 0.000 0.583 176 I N -0.400 120.267 120.570 0.162 0.000 3.093 176 I HA 0.570 4.743 4.170 0.005 0.000 0.308 176 I C -0.473 175.668 176.117 0.041 0.000 1.303 176 I CA -0.681 60.652 61.300 0.055 0.000 0.975 176 I CB 2.755 40.758 38.000 0.006 0.000 1.286 176 I HN 0.610 nan 8.210 nan 0.000 0.459 177 T N -0.510 114.013 114.554 -0.053 0.000 2.770 177 T HA 0.409 4.762 4.350 0.005 0.000 0.323 177 T C -1.230 173.367 174.700 -0.173 0.000 1.683 177 T CA -0.368 61.724 62.100 -0.012 0.000 1.024 177 T CB 0.989 69.873 68.868 0.026 0.000 1.557 177 T HN 0.748 nan 8.240 nan 0.000 0.494 178 H N 0.383 119.464 119.070 0.019 0.000 2.893 178 H HA 0.493 5.052 4.556 0.005 0.000 0.270 178 H C 0.843 176.178 175.328 0.011 0.000 1.095 178 H CA -0.099 55.958 56.048 0.015 0.000 1.186 178 H CB 0.603 30.372 29.762 0.012 0.000 1.562 178 H HN 0.373 nan 8.280 nan 0.000 0.536 179 S N 1.251 117.009 115.700 0.097 0.000 2.573 179 S HA 0.157 4.630 4.470 0.005 0.000 0.277 179 S C 0.508 175.130 174.600 0.037 0.000 1.346 179 S CA -0.004 58.230 58.200 0.057 0.000 1.034 179 S CB 1.197 64.417 63.200 0.034 0.000 0.879 179 S HN 0.324 nan 8.310 nan 0.000 0.528 180 K N 0.054 120.472 120.400 0.030 0.000 2.208 180 K HA 0.707 5.030 4.320 0.005 0.000 0.240 180 K C 0.220 176.830 176.600 0.017 0.000 1.088 180 K CA -0.984 55.316 56.287 0.023 0.000 0.902 180 K CB 1.051 33.566 32.500 0.025 0.000 1.355 180 K HN 0.652 nan 8.250 nan 0.000 0.526 181 G N 0.076 108.886 108.800 0.017 0.000 2.537 181 G HA2 0.321 4.284 3.960 0.005 0.000 0.308 181 G HA3 0.321 4.284 3.960 0.005 0.000 0.308 181 G C -1.142 173.766 174.900 0.014 0.000 1.237 181 G CA -0.575 44.535 45.100 0.017 0.000 0.968 181 G HN 0.468 nan 8.290 nan 0.000 0.481 182 E N 0.591 120.799 120.200 0.013 0.000 2.452 182 E HA 0.001 4.354 4.350 0.005 0.000 0.261 182 E C 0.173 176.781 176.600 0.013 0.000 0.987 182 E CA 0.183 56.589 56.400 0.010 0.000 0.926 182 E CB 1.219 30.923 29.700 0.006 0.000 0.934 182 E HN 0.566 nan 8.360 nan 0.000 0.452 183 E N 2.861 123.067 120.200 0.009 0.000 2.820 183 E HA -0.216 4.137 4.350 0.005 0.000 0.251 183 E C -0.458 176.148 176.600 0.009 0.000 0.944 183 E CA 0.214 56.618 56.400 0.008 0.000 0.955 183 E CB 0.008 29.711 29.700 0.006 0.000 0.904 183 E HN 0.442 nan 8.360 nan 0.000 0.513 184 N N 1.750 120.453 118.700 0.005 0.000 2.714 184 N HA -0.179 4.564 4.740 0.005 0.000 0.250 184 N C -1.581 173.940 175.510 0.019 0.000 1.117 184 N CA 0.991 54.042 53.050 0.001 0.000 0.719 184 N CB -0.784 37.702 38.487 -0.001 0.000 1.081 184 N HN 0.182 nan 8.380 nan 0.000 0.557 185 V N 0.352 120.287 119.914 0.035 0.000 2.334 185 V HA 0.352 4.475 4.120 0.005 0.000 0.281 185 V C -2.043 174.116 176.094 0.109 0.000 1.016 185 V CA -1.650 60.698 62.300 0.080 0.000 0.832 185 V CB 1.836 33.695 31.823 0.059 0.000 0.999 185 V HN -0.109 nan 8.190 nan 0.000 0.439 186 P HA 0.112 nan 4.420 nan 0.000 0.260 186 P C -0.363 177.083 177.300 0.244 0.000 1.185 186 P CA 0.849 64.031 63.100 0.137 0.000 0.763 186 P CB 0.362 32.063 31.700 0.001 0.000 0.776 187 S N 2.766 118.546 115.700 0.134 0.000 2.627 187 S HA 0.665 5.138 4.470 0.005 0.000 0.283 187 S C -0.446 174.221 174.600 0.111 0.000 1.127 187 S CA -0.681 57.593 58.200 0.123 0.000 0.863 187 S CB 1.357 64.601 63.200 0.074 0.000 1.121 187 S HN 0.211 nan 8.310 nan 0.000 0.479 188 I N 1.339 121.977 120.570 0.114 0.000 2.466 188 I HA 0.578 4.751 4.170 0.005 0.000 0.289 188 I C -0.356 175.861 176.117 0.167 0.000 1.026 188 I CA -0.805 60.579 61.300 0.139 0.000 1.078 188 I CB 1.732 39.825 38.000 0.155 0.000 1.249 188 I HN 0.713 nan 8.210 nan 0.000 0.429 189 A N 5.680 128.586 122.820 0.144 0.000 2.274 189 A HA 0.768 5.091 4.320 0.005 0.000 0.309 189 A C -0.728 176.963 177.584 0.178 0.000 1.226 189 A CA -0.158 51.942 52.037 0.105 0.000 0.853 189 A CB 0.020 19.047 19.000 0.046 0.000 1.146 189 A HN 0.947 nan 8.150 nan 0.000 0.518 190 H N -1.580 117.485 119.070 -0.008 0.000 3.008 190 H HA 0.599 5.158 4.556 0.005 0.000 0.354 190 H C -1.449 173.827 175.328 -0.087 0.000 1.252 190 H CA -1.183 54.870 56.048 0.009 0.000 1.117 190 H CB 1.187 31.038 29.762 0.148 0.000 1.857 190 H HN 0.210 nan 8.280 nan 0.000 0.547 191 V N 2.828 122.649 119.914 -0.154 0.000 2.276 191 V HA 0.077 4.200 4.120 0.005 0.000 0.249 191 V C 1.120 177.075 176.094 -0.232 0.000 1.160 191 V CA 0.064 62.136 62.300 -0.381 0.000 1.042 191 V CB -0.347 31.111 31.823 -0.608 0.000 1.224 191 V HN 0.804 nan 8.190 nan 0.000 0.496 192 K N 3.483 123.683 120.400 -0.333 0.000 2.293 192 K HA 0.152 4.475 4.320 0.005 0.000 0.198 192 K C 1.960 178.505 176.600 -0.092 0.000 1.066 192 K CA 1.023 57.212 56.287 -0.164 0.000 1.070 192 K CB -0.606 31.745 32.500 -0.249 0.000 1.374 192 K HN 0.542 nan 8.250 nan 0.000 0.461 193 G N 0.342 109.094 108.800 -0.080 0.000 2.806 193 G HA2 -0.316 3.647 3.960 0.005 0.000 0.214 193 G HA3 -0.316 3.647 3.960 0.005 0.000 0.214 193 G C 0.970 175.871 174.900 0.001 0.000 1.331 193 G CA 1.760 46.845 45.100 -0.025 0.000 0.807 193 G HN 0.609 nan 8.290 nan 0.000 0.644 194 N N -1.872 116.846 118.700 0.029 0.000 2.127 194 N HA 0.135 4.878 4.740 0.005 0.000 0.229 194 N C -0.084 175.593 175.510 0.278 0.000 1.374 194 N CA -0.229 52.926 53.050 0.175 0.000 0.763 194 N CB 0.608 39.204 38.487 0.182 0.000 1.269 194 N HN 0.667 nan 8.380 nan 0.000 0.516 195 R N -0.848 119.688 120.500 0.059 0.000 2.869 195 R HA 0.568 4.911 4.340 0.005 0.000 0.263 195 R C -1.022 175.216 176.300 -0.104 0.000 1.066 195 R CA -0.844 55.308 56.100 0.087 0.000 0.960 195 R CB 0.844 31.178 30.300 0.057 0.000 1.221 195 R HN -0.081 nan 8.270 nan 0.000 0.474 196 I N 2.339 122.878 120.570 -0.052 0.000 2.301 196 I HA 0.200 4.373 4.170 0.005 0.000 0.292 196 I C -0.482 175.551 176.117 -0.139 0.000 1.046 196 I CA -0.815 60.408 61.300 -0.128 0.000 1.282 196 I CB 1.483 39.458 38.000 -0.042 0.000 1.409 196 I HN 0.280 nan 8.210 nan 0.000 0.484 197 V N 7.931 127.685 119.914 -0.266 0.000 2.539 197 V HA 0.427 4.550 4.120 0.005 0.000 0.292 197 V C 0.149 176.144 176.094 -0.164 0.000 1.045 197 V CA -0.518 61.641 62.300 -0.234 0.000 0.945 197 V CB 2.039 33.658 31.823 -0.340 0.000 0.993 197 V HN 0.464 nan 8.190 nan 0.000 0.464 198 I N 4.624 125.152 120.570 -0.070 0.000 2.448 198 I HA 0.446 4.618 4.170 0.005 0.000 0.281 198 I C -0.235 175.880 176.117 -0.003 0.000 1.027 198 I CA -0.253 61.041 61.300 -0.010 0.000 1.111 198 I CB 1.255 39.255 38.000 0.001 0.000 1.236 198 I HN 0.785 nan 8.210 nan 0.000 0.452 199 E N 7.801 128.012 120.200 0.018 0.000 2.288 199 E HA 0.570 4.923 4.350 0.005 0.000 0.268 199 E C -2.905 173.694 176.600 -0.002 0.000 0.885 199 E CA -2.251 54.144 56.400 -0.008 0.000 0.767 199 E CB 2.317 32.001 29.700 -0.027 0.000 1.220 199 E HN 0.120 nan 8.360 nan 0.000 0.427 200 P HA -0.110 nan 4.420 nan 0.000 0.270 200 P C 0.646 177.924 177.300 -0.038 0.000 1.221 200 P CA -0.114 62.968 63.100 -0.030 0.000 0.788 200 P CB 0.354 31.975 31.700 -0.131 0.000 0.904 201 F N -0.035 119.913 119.950 -0.003 0.000 2.269 201 F HA -0.126 4.404 4.527 0.005 0.000 0.301 201 F C 1.536 177.337 175.800 0.001 0.000 1.082 201 F CA 1.221 59.226 58.000 0.008 0.000 1.360 201 F CB -1.481 37.535 39.000 0.026 0.000 1.041 201 F HN 0.084 nan 8.300 nan 0.000 0.512 202 D N 1.299 121.118 120.400 -0.968 0.000 2.104 202 D HA -0.158 4.485 4.640 0.005 0.000 0.194 202 D C 0.780 176.912 176.300 -0.281 0.000 0.994 202 D CA 1.561 55.142 54.000 -0.698 0.000 0.830 202 D CB -0.301 40.088 40.800 -0.686 0.000 0.959 202 D HN 0.461 nan 8.370 nan 0.000 0.452 203 K N 1.095 121.360 120.400 -0.224 0.000 3.082 203 K HA 0.318 4.641 4.320 0.005 0.000 0.203 203 K C -0.696 175.825 176.600 -0.131 0.000 1.177 203 K CA -0.228 55.974 56.287 -0.142 0.000 1.041 203 K CB 1.786 34.213 32.500 -0.122 0.000 1.312 203 K HN -0.125 nan 8.250 nan 0.000 0.526 204 V N 1.072 120.896 119.914 -0.151 0.000 2.716 204 V HA 0.396 4.519 4.120 0.005 0.000 0.304 204 V C 0.184 176.073 176.094 -0.342 0.000 1.053 204 V CA -0.752 61.375 62.300 -0.288 0.000 0.984 204 V CB 1.587 33.179 31.823 -0.386 0.000 1.021 204 V HN 0.558 nan 8.190 nan 0.000 0.467 205 S N 2.397 117.793 115.700 -0.507 0.000 2.706 205 S HA 0.672 5.144 4.470 0.005 0.000 0.270 205 S C -1.043 173.324 174.600 -0.387 0.000 1.163 205 S CA -0.677 57.332 58.200 -0.319 0.000 1.042 205 S CB 0.440 63.573 63.200 -0.111 0.000 1.079 205 S HN 0.292 nan 8.310 nan 0.000 0.474 206 F N 0.000 119.901 119.950 -0.082 0.000 2.286 206 F HA 0.000 4.530 4.527 0.005 0.000 0.279 206 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 206 F CB 0.000 38.928 39.000 -0.119 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574