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 1y2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.326 176.300 0.042 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 R N 2.680 123.216 120.500 0.060 0.000 2.534 2 R HA 0.814 5.151 4.340 -0.005 0.000 0.301 2 R C -1.638 174.720 176.300 0.097 0.000 0.961 2 R CA -0.684 55.460 56.100 0.073 0.000 0.871 2 R CB 2.291 32.639 30.300 0.081 0.000 1.170 2 R HN 0.539 nan 8.270 nan 0.000 0.446 3 V N 4.228 124.195 119.914 0.089 0.000 2.588 3 V HA 0.376 4.493 4.120 -0.005 0.000 0.304 3 V C -0.747 175.411 176.094 0.107 0.000 1.042 3 V CA -0.972 61.389 62.300 0.102 0.000 0.877 3 V CB 2.161 34.023 31.823 0.063 0.000 0.996 3 V HN 0.494 nan 8.190 nan 0.000 0.425 4 L N 6.602 127.916 121.223 0.151 0.000 2.280 4 L HA 0.636 4.973 4.340 -0.005 0.000 0.287 4 L C -0.882 176.089 176.870 0.169 0.000 1.023 4 L CA 0.089 55.013 54.840 0.140 0.000 0.819 4 L CB 1.087 43.209 42.059 0.106 0.000 1.212 4 L HN 0.561 nan 8.230 nan 0.000 0.420 5 L N 6.948 128.232 121.223 0.102 0.000 2.280 5 L HA 0.529 4.866 4.340 -0.005 0.000 0.287 5 L C -0.602 176.318 176.870 0.082 0.000 1.023 5 L CA -0.224 54.656 54.840 0.067 0.000 0.819 5 L CB 1.261 43.335 42.059 0.024 0.000 1.212 5 L HN 0.561 nan 8.230 nan 0.000 0.420 6 I N 2.741 123.366 120.570 0.092 0.000 2.439 6 I HA 0.201 4.368 4.170 -0.005 0.000 0.283 6 I C -0.098 176.084 176.117 0.108 0.000 1.023 6 I CA -0.469 60.893 61.300 0.103 0.000 1.100 6 I CB 1.492 39.585 38.000 0.155 0.000 1.238 6 I HN 0.615 nan 8.210 nan 0.000 0.445 7 H N 5.918 124.986 119.070 -0.005 0.000 2.878 7 H HA 0.326 4.879 4.556 -0.006 0.000 0.290 7 H C -0.708 174.599 175.328 -0.035 0.000 1.065 7 H CA -0.103 55.942 56.048 -0.004 0.000 1.477 7 H CB 0.719 30.500 29.762 0.032 0.000 1.484 7 H HN 0.546 nan 8.280 nan 0.000 0.504 8 S N 4.280 119.998 115.700 0.030 0.000 2.536 8 S HA 0.057 4.524 4.470 -0.005 0.000 0.287 8 S C 0.420 174.941 174.600 -0.132 0.000 1.101 8 S CA -0.981 57.148 58.200 -0.118 0.000 0.950 8 S CB 1.800 64.935 63.200 -0.108 0.000 1.056 8 S HN 0.736 nan 8.310 nan 0.000 0.481 9 D N 0.706 120.987 120.400 -0.199 0.000 2.178 9 D HA -0.009 4.628 4.640 -0.005 0.000 0.202 9 D C 0.143 176.482 176.300 0.065 0.000 0.974 9 D CA 1.803 55.757 54.000 -0.077 0.000 0.841 9 D CB 0.040 40.806 40.800 -0.056 0.000 0.953 9 D HN 0.711 nan 8.370 nan 0.000 0.478 10 Y N -1.423 118.869 120.300 -0.013 0.000 2.624 10 Y HA 0.572 5.120 4.550 -0.003 0.000 0.334 10 Y C -1.494 174.387 175.900 -0.032 0.000 1.155 10 Y CA -1.619 56.474 58.100 -0.012 0.000 1.046 10 Y CB 0.874 39.329 38.460 -0.009 0.000 1.316 10 Y HN -0.239 nan 8.280 nan 0.000 0.457 11 I N 1.533 122.169 120.570 0.109 0.000 2.740 11 I HA 0.711 4.878 4.170 -0.005 0.000 0.303 11 I C -1.313 174.855 176.117 0.084 0.000 1.044 11 I CA -0.635 60.670 61.300 0.008 0.000 1.064 11 I CB 2.226 40.008 38.000 -0.364 0.000 1.249 11 I HN 0.893 nan 8.210 nan 0.000 0.433 12 E N 5.039 125.336 120.200 0.161 0.000 2.335 12 E HA 0.428 4.775 4.350 -0.005 0.000 0.280 12 E C -2.169 174.620 176.600 0.316 0.000 0.918 12 E CA -0.611 55.883 56.400 0.158 0.000 0.765 12 E CB 1.940 31.710 29.700 0.117 0.000 1.218 12 E HN 0.541 nan 8.360 nan 0.000 0.425 13 Y N 0.975 121.381 120.300 0.176 0.000 2.588 13 Y HA 0.725 5.278 4.550 0.004 0.000 0.343 13 Y C -1.504 174.500 175.900 0.173 0.000 1.065 13 Y CA -1.034 57.222 58.100 0.260 0.000 1.038 13 Y CB 1.650 40.320 38.460 0.350 0.000 1.297 13 Y HN 0.435 nan 8.280 nan 0.000 0.467 14 E N 1.659 122.030 120.200 0.284 0.000 2.281 14 E HA 0.500 4.846 4.350 -0.005 0.000 0.266 14 E C -2.106 174.658 176.600 0.273 0.000 0.893 14 E CA -0.791 55.691 56.400 0.136 0.000 0.798 14 E CB 1.786 31.525 29.700 0.066 0.000 1.245 14 E HN 0.725 nan 8.360 nan 0.000 0.410 15 V N 5.623 125.680 119.914 0.239 0.000 2.599 15 V HA 0.105 4.222 4.120 -0.005 0.000 0.300 15 V C 0.686 176.843 176.094 0.106 0.000 1.034 15 V CA 0.403 62.788 62.300 0.142 0.000 1.115 15 V CB 0.626 32.395 31.823 -0.090 0.000 0.934 15 V HN 0.742 nan 8.190 nan 0.000 0.485 16 K N 2.211 122.715 120.400 0.174 0.000 2.750 16 K HA 0.361 4.678 4.320 -0.005 0.000 0.272 16 K C -0.511 176.223 176.600 0.223 0.000 0.975 16 K CA -0.951 55.443 56.287 0.178 0.000 1.410 16 K CB 0.259 32.880 32.500 0.201 0.000 3.286 16 K HN 0.551 nan 8.250 nan 0.000 1.039 17 D N 2.109 122.679 120.400 0.282 0.000 2.368 17 D HA 0.097 4.733 4.640 -0.005 0.000 0.240 17 D C -0.030 176.471 176.300 0.335 0.000 1.169 17 D CA 0.381 54.562 54.000 0.302 0.000 0.906 17 D CB 0.491 41.469 40.800 0.298 0.000 1.187 17 D HN 0.328 nan 8.370 nan 0.000 0.435 18 K N 0.064 120.600 120.400 0.227 0.000 2.270 18 K HA 0.516 4.833 4.320 -0.005 0.000 0.276 18 K C 0.602 177.089 176.600 -0.187 0.000 1.023 18 K CA 0.048 56.337 56.287 0.002 0.000 0.955 18 K CB 0.783 33.264 32.500 -0.032 0.000 0.975 18 K HN 0.532 nan 8.250 nan 0.000 0.471 19 A N 1.794 124.291 122.820 -0.538 0.000 2.229 19 A HA 0.457 4.774 4.320 -0.005 0.000 0.211 19 A C 0.535 177.889 177.584 -0.384 0.000 1.193 19 A CA 0.227 51.824 52.037 -0.733 0.000 0.879 19 A CB 0.139 18.370 19.000 -1.282 0.000 0.911 19 A HN 0.610 nan 8.150 nan 0.000 0.492 20 L N -2.035 118.973 121.223 -0.359 0.000 2.309 20 L HA 0.453 4.790 4.340 -0.005 0.000 0.261 20 L C 0.988 177.757 176.870 -0.169 0.000 1.021 20 L CA -0.757 53.942 54.840 -0.234 0.000 0.823 20 L CB 1.849 43.760 42.059 -0.248 0.000 1.366 20 L HN 0.014 nan 8.230 nan 0.000 0.423 21 K N 0.258 120.598 120.400 -0.099 0.000 2.167 21 K HA 0.095 4.412 4.320 -0.005 0.000 0.203 21 K C 0.309 176.871 176.600 -0.064 0.000 1.052 21 K CA 1.075 57.323 56.287 -0.064 0.000 0.956 21 K CB 0.253 32.732 32.500 -0.035 0.000 0.735 21 K HN 0.393 nan 8.250 nan 0.000 0.451 22 N N 1.964 120.624 118.700 -0.066 0.000 3.012 22 N HA 0.196 4.932 4.740 -0.005 0.000 0.270 22 N C -2.596 172.874 175.510 -0.067 0.000 1.469 22 N CA -0.985 52.035 53.050 -0.049 0.000 0.928 22 N CB 1.145 39.619 38.487 -0.021 0.000 1.219 22 N HN 0.221 nan 8.380 nan 0.000 0.492 23 P HA 0.112 nan 4.420 nan 0.000 0.289 23 P C -0.074 177.190 177.300 -0.062 0.000 1.299 23 P CA -0.354 62.597 63.100 -0.248 0.000 0.766 23 P CB 1.303 32.531 31.700 -0.786 0.000 1.226 24 E N 1.055 121.271 120.200 0.026 0.000 2.366 24 E HA 0.090 4.437 4.350 -0.005 0.000 0.266 24 E C -1.764 174.944 176.600 0.180 0.000 1.015 24 E CA -1.718 54.756 56.400 0.123 0.000 0.906 24 E CB -0.041 29.762 29.700 0.171 0.000 0.979 24 E HN 0.215 nan 8.360 nan 0.000 0.443 25 P HA 0.014 nan 4.420 nan 0.000 0.267 25 P C -0.498 176.866 177.300 0.106 0.000 1.209 25 P CA 0.523 63.690 63.100 0.111 0.000 0.763 25 P CB 0.111 31.848 31.700 0.061 0.000 0.816 26 I N -0.223 120.407 120.570 0.101 0.000 2.646 26 I HA 0.618 4.785 4.170 -0.005 0.000 0.299 26 I C 0.186 176.314 176.117 0.019 0.000 1.036 26 I CA -1.090 60.234 61.300 0.041 0.000 1.074 26 I CB 2.332 40.316 38.000 -0.027 0.000 1.258 26 I HN 0.250 nan 8.210 nan 0.000 0.430 27 S N 2.034 117.741 115.700 0.012 0.000 2.707 27 S HA 0.327 4.794 4.470 -0.005 0.000 0.276 27 S C 0.742 175.341 174.600 -0.001 0.000 1.179 27 S CA -0.202 58.004 58.200 0.010 0.000 0.992 27 S CB 1.787 64.996 63.200 0.016 0.000 1.030 27 S HN 0.819 nan 8.310 nan 0.000 0.554 28 E N 0.442 120.641 120.200 -0.001 0.000 2.153 28 E HA -0.136 4.211 4.350 -0.005 0.000 0.194 28 E C 1.233 177.827 176.600 -0.010 0.000 0.988 28 E CA 1.531 57.925 56.400 -0.009 0.000 0.811 28 E CB -0.450 29.247 29.700 -0.005 0.000 0.746 28 E HN 0.793 nan 8.360 nan 0.000 0.466 29 D N -1.117 119.284 120.400 0.002 0.000 2.264 29 D HA -0.067 4.570 4.640 -0.005 0.000 0.208 29 D C 1.453 177.763 176.300 0.017 0.000 0.966 29 D CA 0.865 54.869 54.000 0.006 0.000 0.864 29 D CB 0.096 40.908 40.800 0.020 0.000 0.933 29 D HN 0.264 nan 8.370 nan 0.000 0.499 30 M N -0.158 119.459 119.600 0.028 0.000 2.562 30 M HA -0.006 4.471 4.480 -0.005 0.000 0.257 30 M C 1.496 177.867 176.300 0.118 0.000 1.099 30 M CA 0.633 55.979 55.300 0.077 0.000 1.099 30 M CB 0.176 32.800 32.600 0.040 0.000 1.427 30 M HN 0.000 nan 8.290 nan 0.000 0.489 31 K N 1.405 121.813 120.400 0.013 0.000 2.459 31 K HA 0.061 4.378 4.320 -0.005 0.000 0.193 31 K C 0.284 176.826 176.600 -0.095 0.000 1.030 31 K CA 0.280 56.563 56.287 -0.006 0.000 1.026 31 K CB 0.093 32.556 32.500 -0.061 0.000 0.809 31 K HN 0.375 nan 8.250 nan 0.000 0.504 32 R N -0.459 119.881 120.500 -0.266 0.000 2.710 32 R HA 0.668 5.004 4.340 -0.005 0.000 0.270 32 R C -0.978 174.953 176.300 -0.615 0.000 1.021 32 R CA -1.124 54.623 56.100 -0.588 0.000 0.889 32 R CB 1.813 31.942 30.300 -0.284 0.000 1.243 32 R HN 0.040 nan 8.270 nan 0.000 0.464 33 G N 0.558 108.927 108.800 -0.718 0.000 2.579 33 G HA2 0.543 4.499 3.960 -0.005 0.000 0.292 33 G HA3 0.543 4.499 3.960 -0.005 0.000 0.292 33 G C -1.898 172.956 174.900 -0.077 0.000 1.484 33 G CA -0.946 44.010 45.100 -0.241 0.000 0.813 33 G HN 0.608 nan 8.290 nan 0.000 0.515 34 R N 0.585 121.124 120.500 0.064 0.000 2.535 34 R HA 0.668 5.004 4.340 -0.005 0.000 0.274 34 R C -1.204 175.170 176.300 0.123 0.000 1.090 34 R CA -0.703 55.435 56.100 0.063 0.000 0.930 34 R CB 1.599 31.906 30.300 0.012 0.000 1.223 34 R HN 0.562 nan 8.270 nan 0.000 0.441 35 M N 2.361 122.032 119.600 0.120 0.000 2.591 35 M HA 0.445 4.922 4.480 -0.005 0.000 0.306 35 M C -0.881 175.503 176.300 0.139 0.000 1.190 35 M CA -0.806 54.586 55.300 0.153 0.000 0.889 35 M CB 2.776 35.514 32.600 0.230 0.000 1.728 35 M HN 0.504 nan 8.290 nan 0.000 0.458 36 E N 0.351 120.633 120.200 0.137 0.000 2.263 36 E HA 0.362 4.708 4.350 -0.005 0.000 0.264 36 E C -1.001 175.679 176.600 0.134 0.000 0.923 36 E CA -0.812 55.675 56.400 0.144 0.000 0.802 36 E CB 1.458 31.232 29.700 0.123 0.000 1.228 36 E HN 0.574 nan 8.360 nan 0.000 0.417 37 E N 0.239 120.513 120.200 0.123 0.000 2.240 37 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 37 E C -1.780 174.939 176.600 0.199 0.000 1.385 37 E CA 0.363 56.847 56.400 0.140 0.000 0.686 37 E CB -0.779 29.000 29.700 0.133 0.000 1.125 37 E HN 0.207 nan 8.360 nan 0.000 0.359 38 V N 2.082 122.119 119.914 0.206 0.000 2.760 38 V HA 0.584 4.700 4.120 -0.005 0.000 0.309 38 V C -1.036 175.170 176.094 0.188 0.000 1.077 38 V CA -1.097 61.309 62.300 0.176 0.000 0.910 38 V CB 1.756 33.663 31.823 0.140 0.000 1.008 38 V HN 0.316 nan 8.190 nan 0.000 0.424 39 L N 7.702 128.975 121.223 0.084 0.000 2.295 39 L HA 0.527 4.864 4.340 -0.005 0.000 0.288 39 L C -0.376 176.490 176.870 -0.006 0.000 1.079 39 L CA 0.436 55.282 54.840 0.009 0.000 0.830 39 L CB 1.116 43.101 42.059 -0.124 0.000 1.200 39 L HN 0.531 nan 8.230 nan 0.000 0.438 40 V N 5.457 125.352 119.914 -0.033 0.000 2.432 40 V HA 0.549 4.666 4.120 -0.005 0.000 0.271 40 V C 0.652 176.612 176.094 -0.223 0.000 1.046 40 V CA -0.290 61.914 62.300 -0.160 0.000 0.945 40 V CB 0.859 32.462 31.823 -0.365 0.000 0.992 40 V HN 0.904 nan 8.190 nan 0.000 0.471 41 A N 5.995 128.695 122.820 -0.201 0.000 2.412 41 A HA 0.706 5.023 4.320 -0.005 0.000 0.334 41 A C -0.588 176.901 177.584 -0.159 0.000 1.419 41 A CA -0.391 51.574 52.037 -0.121 0.000 0.930 41 A CB -0.246 18.716 19.000 -0.064 0.000 1.149 41 A HN 0.618 nan 8.150 nan 0.000 0.515 42 F N 2.365 122.302 119.950 -0.022 0.000 2.471 42 F HA 0.401 4.924 4.527 -0.007 0.000 0.365 42 F C 0.371 176.226 175.800 0.093 0.000 1.095 42 F CA 0.164 58.149 58.000 -0.026 0.000 1.174 42 F CB 0.696 39.480 39.000 -0.361 0.000 1.105 42 F HN 0.351 nan 8.300 nan 0.000 0.535 43 I N 2.750 123.509 120.570 0.314 0.000 2.418 43 I HA 0.254 4.421 4.170 -0.005 0.000 0.287 43 I C -0.514 175.740 176.117 0.228 0.000 1.008 43 I CA -0.415 61.013 61.300 0.213 0.000 1.104 43 I CB 1.702 39.769 38.000 0.113 0.000 1.264 43 I HN 0.375 nan 8.210 nan 0.000 0.438 44 S N 5.350 121.160 115.700 0.182 0.000 2.420 44 S HA 0.391 4.858 4.470 -0.005 0.000 0.313 44 S C -0.115 174.534 174.600 0.082 0.000 1.079 44 S CA -0.601 57.677 58.200 0.130 0.000 1.104 44 S CB 1.182 64.449 63.200 0.113 0.000 0.969 44 S HN 0.285 nan 8.310 nan 0.000 0.471 45 V N 4.423 124.376 119.914 0.065 0.000 2.488 45 V HA 0.261 4.378 4.120 -0.005 0.000 0.277 45 V C 0.468 176.575 176.094 0.022 0.000 1.046 45 V CA -0.272 62.044 62.300 0.027 0.000 0.986 45 V CB 0.703 32.521 31.823 -0.009 0.000 0.989 45 V HN 0.779 nan 8.190 nan 0.000 0.475 46 E N 2.616 122.824 120.200 0.015 0.000 2.222 46 E HA 0.316 4.663 4.350 -0.005 0.000 0.267 46 E C 0.432 177.034 176.600 0.003 0.000 0.963 46 E CA -0.884 55.523 56.400 0.013 0.000 0.837 46 E CB 1.597 31.307 29.700 0.017 0.000 1.183 46 E HN 0.480 nan 8.360 nan 0.000 0.403 47 K N 0.726 121.128 120.400 0.003 0.000 2.044 47 K HA -0.165 4.152 4.320 -0.005 0.000 0.210 47 K C 1.518 178.117 176.600 -0.003 0.000 1.049 47 K CA 1.575 57.861 56.287 -0.002 0.000 0.927 47 K CB -0.597 31.903 32.500 0.000 0.000 0.713 47 K HN 0.350 nan 8.250 nan 0.000 0.443 48 V N 1.809 121.723 119.914 0.001 0.000 2.720 48 V HA -0.197 3.920 4.120 -0.005 0.000 0.256 48 V C 1.231 177.324 176.094 -0.003 0.000 1.082 48 V CA 1.985 64.285 62.300 -0.000 0.000 1.101 48 V CB -0.638 31.187 31.823 0.003 0.000 0.693 48 V HN 0.364 nan 8.190 nan 0.000 0.479 49 D N 0.096 120.494 120.400 -0.004 0.000 2.310 49 D HA -0.134 4.503 4.640 -0.005 0.000 0.212 49 D C 2.038 178.329 176.300 -0.014 0.000 0.965 49 D CA 0.751 54.746 54.000 -0.008 0.000 0.879 49 D CB -0.090 40.705 40.800 -0.009 0.000 0.921 49 D HN 0.577 nan 8.370 nan 0.000 0.510 50 E N 0.684 120.875 120.200 -0.016 0.000 2.268 50 E HA -0.121 4.226 4.350 -0.005 0.000 0.195 50 E C 1.760 178.351 176.600 -0.016 0.000 0.995 50 E CA 0.546 56.934 56.400 -0.020 0.000 0.836 50 E CB 0.050 29.738 29.700 -0.020 0.000 0.763 50 E HN 0.277 nan 8.360 nan 0.000 0.491 51 K N 0.449 120.843 120.400 -0.011 0.000 2.097 51 K HA -0.077 4.240 4.320 -0.005 0.000 0.206 51 K C 0.935 177.529 176.600 -0.010 0.000 1.049 51 K CA 0.817 57.098 56.287 -0.009 0.000 0.933 51 K CB 0.103 32.600 32.500 -0.006 0.000 0.717 51 K HN -0.073 nan 8.250 nan 0.000 0.442 52 N N -0.925 117.768 118.700 -0.011 0.000 2.751 52 N HA 0.143 4.880 4.740 -0.005 0.000 0.234 52 N C -2.641 172.861 175.510 -0.013 0.000 1.403 52 N CA -1.327 51.717 53.050 -0.011 0.000 0.747 52 N CB 1.157 39.640 38.487 -0.007 0.000 1.326 52 N HN -0.244 nan 8.380 nan 0.000 0.532 53 P HA -0.164 nan 4.420 nan 0.000 0.216 53 P C 1.177 178.467 177.300 -0.017 0.000 1.153 53 P CA 1.166 64.253 63.100 -0.022 0.000 0.858 53 P CB 0.600 32.283 31.700 -0.029 0.000 0.789 54 E N -0.145 120.046 120.200 -0.015 0.000 2.047 54 E HA -0.238 4.108 4.350 -0.005 0.000 0.191 54 E C 2.123 178.719 176.600 -0.008 0.000 0.987 54 E CA 0.990 57.383 56.400 -0.011 0.000 0.799 54 E CB -0.291 29.403 29.700 -0.011 0.000 0.752 54 E HN 0.208 nan 8.360 nan 0.000 0.449 55 E N 0.093 120.289 120.200 -0.007 0.000 2.058 55 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 55 E C 2.178 178.777 176.600 -0.002 0.000 0.997 55 E CA 1.445 57.843 56.400 -0.004 0.000 0.801 55 E CB 0.131 29.829 29.700 -0.003 0.000 0.746 55 E HN 0.177 nan 8.360 nan 0.000 0.450 56 V N 0.752 120.664 119.914 -0.004 0.000 2.295 56 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 56 V C 2.460 178.553 176.094 -0.002 0.000 1.049 56 V CA 1.960 64.259 62.300 -0.002 0.000 1.024 56 V CB -0.560 31.261 31.823 -0.004 0.000 0.648 56 V HN 0.230 nan 8.190 nan 0.000 0.447 57 S N 0.103 115.800 115.700 -0.005 0.000 2.356 57 S HA -0.121 4.346 4.470 -0.005 0.000 0.223 57 S C 1.927 176.526 174.600 -0.001 0.000 1.032 57 S CA 1.545 59.743 58.200 -0.004 0.000 1.005 57 S CB -0.396 62.799 63.200 -0.008 0.000 0.867 57 S HN 0.453 nan 8.310 nan 0.000 0.449 58 L N 1.030 122.253 121.223 -0.000 0.000 2.012 58 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 58 L C 2.506 179.379 176.870 0.005 0.000 1.073 58 L CA 1.378 56.219 54.840 0.003 0.000 0.748 58 L CB -0.527 41.533 42.059 0.002 0.000 0.891 58 L HN 0.269 nan 8.230 nan 0.000 0.431 59 K N 0.021 120.424 120.400 0.004 0.000 2.063 59 K HA -0.170 4.147 4.320 -0.005 0.000 0.208 59 K C 2.245 178.849 176.600 0.005 0.000 1.048 59 K CA 1.454 57.744 56.287 0.006 0.000 0.928 59 K CB -0.262 32.241 32.500 0.006 0.000 0.713 59 K HN 0.297 nan 8.250 nan 0.000 0.442 60 A N 1.287 124.109 122.820 0.004 0.000 1.877 60 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 60 A C 2.114 179.695 177.584 -0.006 0.000 1.186 60 A CA 1.406 53.443 52.037 0.001 0.000 0.620 60 A CB -0.625 18.376 19.000 0.002 0.000 0.822 60 A HN 0.200 nan 8.150 nan 0.000 0.443 61 I N -0.736 119.833 120.570 -0.001 0.000 2.208 61 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 61 I C 2.561 178.685 176.117 0.011 0.000 1.097 61 I CA 1.875 63.175 61.300 0.002 0.000 1.363 61 I CB -0.261 37.747 38.000 0.013 0.000 1.051 61 I HN 0.415 nan 8.210 nan 0.000 0.413 62 E N 0.956 121.166 120.200 0.016 0.000 2.051 62 E HA -0.224 4.123 4.350 -0.005 0.000 0.192 62 E C 2.084 178.693 176.600 0.014 0.000 0.991 62 E CA 1.344 57.758 56.400 0.024 0.000 0.799 62 E CB 0.025 29.736 29.700 0.019 0.000 0.748 62 E HN 0.275 nan 8.360 nan 0.000 0.449 63 E N 0.123 120.325 120.200 0.003 0.000 2.072 63 E HA -0.134 4.213 4.350 -0.005 0.000 0.191 63 E C 2.300 178.887 176.600 -0.022 0.000 0.985 63 E CA 0.946 57.344 56.400 -0.003 0.000 0.801 63 E CB -0.252 29.448 29.700 0.001 0.000 0.750 63 E HN 0.432 nan 8.360 nan 0.000 0.452 64 I N 0.832 121.376 120.570 -0.043 0.000 2.252 64 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 64 I C 2.319 178.346 176.117 -0.151 0.000 1.102 64 I CA 0.786 62.029 61.300 -0.096 0.000 1.385 64 I CB -0.197 37.735 38.000 -0.114 0.000 1.064 64 I HN -0.048 nan 8.210 nan 0.000 0.414 65 S N 0.592 116.230 115.700 -0.104 0.000 2.359 65 S HA -0.265 4.202 4.470 -0.005 0.000 0.224 65 S C 1.996 176.630 174.600 0.056 0.000 1.035 65 S CA 1.639 59.830 58.200 -0.015 0.000 1.018 65 S CB -0.294 63.026 63.200 0.200 0.000 0.876 65 S HN 0.341 nan 8.310 nan 0.000 0.448 66 K N 1.010 121.430 120.400 0.034 0.000 2.063 66 K HA -0.087 4.230 4.320 -0.005 0.000 0.208 66 K C 1.876 178.482 176.600 0.009 0.000 1.048 66 K CA 1.306 57.612 56.287 0.032 0.000 0.928 66 K CB -0.263 32.250 32.500 0.021 0.000 0.713 66 K HN 0.153 nan 8.250 nan 0.000 0.442 67 V N 0.949 120.850 119.914 -0.023 0.000 2.358 67 V HA -0.200 3.916 4.120 -0.005 0.000 0.246 67 V C 2.355 178.405 176.094 -0.074 0.000 1.047 67 V CA 1.866 64.142 62.300 -0.040 0.000 1.035 67 V CB -0.539 31.257 31.823 -0.044 0.000 0.658 67 V HN 0.518 nan 8.190 nan 0.000 0.452 68 A N -0.205 122.550 122.820 -0.107 0.000 1.902 68 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 68 A C 2.174 179.765 177.584 0.011 0.000 1.181 68 A CA 1.610 53.573 52.037 -0.125 0.000 0.623 68 A CB -0.368 18.452 19.000 -0.300 0.000 0.818 68 A HN 0.565 nan 8.150 nan 0.000 0.443 69 E N 0.085 120.337 120.200 0.086 0.000 2.077 69 E HA -0.242 4.104 4.350 -0.005 0.000 0.193 69 E C 2.129 178.750 176.600 0.036 0.000 0.989 69 E CA 1.474 57.930 56.400 0.094 0.000 0.800 69 E CB -0.482 29.275 29.700 0.096 0.000 0.746 69 E HN 0.798 nan 8.360 nan 0.000 0.452 70 Q N 0.366 120.174 119.800 0.012 0.000 2.084 70 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 70 Q C 2.284 178.283 176.000 -0.001 0.000 0.978 70 Q CA 1.888 57.695 55.803 0.006 0.000 0.844 70 Q CB -0.052 28.688 28.738 0.004 0.000 0.898 70 Q HN 0.304 nan 8.270 nan 0.000 0.426 71 V N -3.045 116.842 119.914 -0.044 0.000 3.649 71 V HA 0.198 4.315 4.120 -0.005 0.000 0.275 71 V C -0.139 175.926 176.094 -0.048 0.000 1.281 71 V CA -0.147 62.116 62.300 -0.061 0.000 1.143 71 V CB -0.220 31.451 31.823 -0.255 0.000 0.892 71 V HN 0.184 nan 8.190 nan 0.000 0.441 72 K N 0.411 120.801 120.400 -0.017 0.000 3.150 72 K HA -0.149 4.168 4.320 -0.005 0.000 0.267 72 K C 0.208 176.834 176.600 0.043 0.000 1.028 72 K CA 1.038 57.346 56.287 0.035 0.000 0.753 72 K CB -2.079 30.454 32.500 0.056 0.000 1.288 72 K HN 1.058 nan 8.250 nan 0.000 0.473 73 A N 0.469 123.276 122.820 -0.021 0.000 2.301 73 A HA 0.398 4.715 4.320 -0.005 0.000 0.298 73 A C 0.816 178.501 177.584 0.169 0.000 1.185 73 A CA -0.502 51.547 52.037 0.019 0.000 0.830 73 A CB 0.491 19.398 19.000 -0.155 0.000 1.112 73 A HN 0.387 nan 8.150 nan 0.000 0.508 74 E N 1.094 121.410 120.200 0.193 0.000 2.460 74 E HA 0.032 4.378 4.350 -0.005 0.000 0.200 74 E C -0.436 176.335 176.600 0.285 0.000 1.011 74 E CA 0.014 56.569 56.400 0.260 0.000 0.912 74 E CB 0.306 30.094 29.700 0.146 0.000 0.953 74 E HN 0.671 nan 8.360 nan 0.000 0.494 75 N N 1.025 119.842 118.700 0.196 0.000 2.372 75 N HA 0.284 5.021 4.740 -0.005 0.000 0.291 75 N C -0.905 174.662 175.510 0.095 0.000 1.024 75 N CA -0.204 52.947 53.050 0.167 0.000 0.873 75 N CB 2.681 41.267 38.487 0.164 0.000 1.206 75 N HN -0.198 nan 8.380 nan 0.000 0.486 76 V N 1.951 121.905 119.914 0.067 0.000 2.769 76 V HA 0.523 4.640 4.120 -0.005 0.000 0.312 76 V C -0.964 175.201 176.094 0.118 0.000 1.061 76 V CA -0.849 61.448 62.300 -0.006 0.000 0.931 76 V CB 2.028 33.733 31.823 -0.197 0.000 1.010 76 V HN 0.549 nan 8.190 nan 0.000 0.433 77 F N 3.029 122.952 119.950 -0.046 0.000 2.518 77 F HA 0.676 5.197 4.527 -0.010 0.000 0.323 77 F C -0.359 175.390 175.800 -0.084 0.000 1.129 77 F CA -0.614 57.371 58.000 -0.026 0.000 0.920 77 F CB 1.841 40.828 39.000 -0.021 0.000 1.160 77 F HN 0.252 nan 8.300 nan 0.000 0.440 78 V N 7.039 126.733 119.914 -0.366 0.000 2.353 78 V HA 0.110 4.227 4.120 -0.005 0.000 0.264 78 V C -1.056 174.890 176.094 -0.247 0.000 1.049 78 V CA -0.469 61.693 62.300 -0.231 0.000 0.896 78 V CB 0.422 32.131 31.823 -0.190 0.000 1.025 78 V HN 0.604 nan 8.190 nan 0.000 0.475 79 Y N 8.306 128.508 120.300 -0.163 0.000 2.402 79 Y HA 0.515 5.061 4.550 -0.007 0.000 0.332 79 Y C -2.447 173.478 175.900 0.041 0.000 0.960 79 Y CA -3.057 54.988 58.100 -0.092 0.000 1.228 79 Y CB 2.003 40.270 38.460 -0.323 0.000 1.120 79 Y HN 0.503 nan 8.280 nan 0.000 0.491 80 P HA 0.135 nan 4.420 nan 0.000 0.271 80 P C -1.267 176.288 177.300 0.425 0.000 1.220 80 P CA 0.388 63.603 63.100 0.192 0.000 0.768 80 P CB 0.304 32.090 31.700 0.144 0.000 0.848 81 F N 2.464 122.534 119.950 0.200 0.000 3.051 81 F HA 0.454 4.977 4.527 -0.008 0.000 0.363 81 F C 0.694 176.518 175.800 0.041 0.000 1.257 81 F CA -0.609 57.512 58.000 0.201 0.000 1.126 81 F CB 0.784 40.011 39.000 0.379 0.000 1.476 81 F HN 0.337 nan 8.300 nan 0.000 0.576 82 A N 2.704 125.316 122.820 -0.346 0.000 2.119 82 A HA -0.088 4.228 4.320 -0.005 0.000 0.217 82 A C 1.369 178.746 177.584 -0.345 0.000 1.153 82 A CA 1.342 53.175 52.037 -0.341 0.000 0.692 82 A CB -0.866 17.876 19.000 -0.430 0.000 0.799 82 A HN 0.904 nan 8.150 nan 0.000 0.458 83 H N -0.465 118.469 119.070 -0.227 0.000 2.556 83 H HA 0.191 4.743 4.556 -0.006 0.000 0.268 83 H C 1.346 176.678 175.328 0.006 0.000 0.996 83 H CA 0.511 56.464 56.048 -0.158 0.000 1.157 83 H CB -0.064 29.503 29.762 -0.326 0.000 1.355 83 H HN 0.404 nan 8.280 nan 0.000 0.597 84 L N -0.724 120.598 121.223 0.165 0.000 2.554 84 L HA 0.086 4.423 4.340 -0.005 0.000 0.226 84 L C 0.714 177.641 176.870 0.094 0.000 1.137 84 L CA 0.083 55.018 54.840 0.158 0.000 0.863 84 L CB 0.280 42.455 42.059 0.193 0.000 0.985 84 L HN 0.064 nan 8.230 nan 0.000 0.451 85 S N -2.173 113.565 115.700 0.065 0.000 2.570 85 S HA 0.363 4.830 4.470 -0.005 0.000 0.270 85 S C 0.309 174.923 174.600 0.024 0.000 1.149 85 S CA -0.493 57.732 58.200 0.043 0.000 0.837 85 S CB 2.049 65.272 63.200 0.040 0.000 1.124 85 S HN -0.089 nan 8.310 nan 0.000 0.465 86 S N 1.119 116.832 115.700 0.022 0.000 2.517 86 S HA 0.227 4.694 4.470 -0.005 0.000 0.214 86 S C -0.010 174.595 174.600 0.009 0.000 0.991 86 S CA 0.104 58.312 58.200 0.013 0.000 0.906 86 S CB -0.010 63.200 63.200 0.016 0.000 0.789 86 S HN 0.630 nan 8.310 nan 0.000 0.513 87 E N 2.145 122.352 120.200 0.012 0.000 2.122 87 E HA 0.298 4.644 4.350 -0.005 0.000 0.288 87 E C -0.703 175.903 176.600 0.010 0.000 1.260 87 E CA -0.016 56.390 56.400 0.010 0.000 1.344 87 E CB -0.292 29.416 29.700 0.012 0.000 1.337 87 E HN 0.415 nan 8.360 nan 0.000 0.484 88 L N 0.719 121.946 121.223 0.007 0.000 2.399 88 L HA 0.528 4.865 4.340 -0.005 0.000 0.266 88 L C 0.736 177.611 176.870 0.008 0.000 1.114 88 L CA -0.993 53.853 54.840 0.009 0.000 0.804 88 L CB 1.038 43.100 42.059 0.005 0.000 1.146 88 L HN 0.254 nan 8.230 nan 0.000 0.451 89 A N 2.349 125.174 122.820 0.008 0.000 2.304 89 A HA 0.231 4.548 4.320 -0.005 0.000 0.271 89 A C -0.003 177.578 177.584 -0.004 0.000 1.091 89 A CA -0.482 51.552 52.037 -0.006 0.000 0.812 89 A CB 0.361 19.348 19.000 -0.023 0.000 1.056 89 A HN 0.760 nan 8.150 nan 0.000 0.489 90 K N 1.646 122.036 120.400 -0.016 0.000 2.530 90 K HA 0.001 4.318 4.320 -0.005 0.000 0.280 90 K C -1.778 174.797 176.600 -0.041 0.000 1.004 90 K CA -0.570 55.705 56.287 -0.019 0.000 1.071 90 K CB 0.370 32.853 32.500 -0.029 0.000 0.876 90 K HN 0.315 nan 8.250 nan 0.000 0.487 91 P HA -0.208 nan 4.420 nan 0.000 0.218 91 P C 1.086 178.234 177.300 -0.253 0.000 1.148 91 P CA 1.511 64.588 63.100 -0.038 0.000 0.822 91 P CB 0.107 31.911 31.700 0.173 0.000 0.784 92 S N -1.150 114.464 115.700 -0.144 0.000 2.368 92 S HA -0.125 4.341 4.470 -0.005 0.000 0.225 92 S C 1.980 176.474 174.600 -0.176 0.000 1.030 92 S CA 1.565 59.674 58.200 -0.152 0.000 0.999 92 S CB -1.735 61.415 63.200 -0.085 0.000 0.844 92 S HN -0.018 nan 8.310 nan 0.000 0.459 93 V N 2.867 122.697 119.914 -0.140 0.000 2.358 93 V HA -0.068 4.049 4.120 -0.005 0.000 0.246 93 V C 3.192 179.182 176.094 -0.174 0.000 1.047 93 V CA 1.482 63.707 62.300 -0.124 0.000 1.035 93 V CB -1.692 30.083 31.823 -0.079 0.000 0.658 93 V HN 0.666 nan 8.190 nan 0.000 0.452 94 A N -0.274 122.404 122.820 -0.236 0.000 1.873 94 A HA -0.309 4.007 4.320 -0.005 0.000 0.218 94 A C 2.280 179.599 177.584 -0.443 0.000 1.193 94 A CA 2.607 54.454 52.037 -0.317 0.000 0.629 94 A CB -0.561 18.220 19.000 -0.364 0.000 0.826 94 A HN 0.489 nan 8.150 nan 0.000 0.447 95 M N -1.047 118.177 119.600 -0.627 0.000 2.117 95 M HA -0.162 4.314 4.480 -0.005 0.000 0.262 95 M C 2.009 178.160 176.300 -0.250 0.000 1.065 95 M CA 1.902 56.902 55.300 -0.500 0.000 1.114 95 M CB -0.406 31.909 32.600 -0.474 0.000 1.361 95 M HN 0.553 nan 8.290 nan 0.000 0.408 96 D N 0.876 121.158 120.400 -0.196 0.000 2.106 96 D HA -0.177 4.459 4.640 -0.005 0.000 0.191 96 D C 1.656 177.902 176.300 -0.090 0.000 0.997 96 D CA 1.717 55.648 54.000 -0.115 0.000 0.834 96 D CB -0.144 40.598 40.800 -0.097 0.000 0.956 96 D HN 0.364 nan 8.370 nan 0.000 0.448 97 I N -0.131 120.379 120.570 -0.100 0.000 2.252 97 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 97 I C 2.532 178.617 176.117 -0.054 0.000 1.102 97 I CA 0.429 61.690 61.300 -0.065 0.000 1.385 97 I CB -0.165 37.800 38.000 -0.058 0.000 1.064 97 I HN 0.077 nan 8.210 nan 0.000 0.414 98 L N 0.546 121.717 121.223 -0.086 0.000 2.042 98 L HA -0.272 4.064 4.340 -0.005 0.000 0.210 98 L C 2.461 179.316 176.870 -0.025 0.000 1.076 98 L CA 1.581 56.380 54.840 -0.067 0.000 0.749 98 L CB -0.770 41.223 42.059 -0.111 0.000 0.893 98 L HN 0.420 nan 8.230 nan 0.000 0.432 99 N N 0.363 119.044 118.700 -0.032 0.000 2.142 99 N HA -0.184 4.553 4.740 -0.005 0.000 0.186 99 N C 2.046 177.600 175.510 0.073 0.000 1.023 99 N CA 1.088 54.166 53.050 0.046 0.000 0.852 99 N CB 0.114 38.608 38.487 0.011 0.000 0.998 99 N HN 0.257 nan 8.380 nan 0.000 0.424 100 R N 0.291 120.802 120.500 0.018 0.000 2.103 100 R HA -0.091 4.246 4.340 -0.005 0.000 0.242 100 R C 2.351 178.661 176.300 0.017 0.000 1.142 100 R CA 1.283 57.388 56.100 0.009 0.000 0.960 100 R CB -0.295 30.000 30.300 -0.008 0.000 0.858 100 R HN 0.098 nan 8.270 nan 0.000 0.439 101 V N -0.052 119.877 119.914 0.025 0.000 2.270 101 V HA -0.273 3.844 4.120 -0.005 0.000 0.245 101 V C 1.903 178.026 176.094 0.050 0.000 1.043 101 V CA 1.826 64.141 62.300 0.025 0.000 1.014 101 V CB -0.667 31.164 31.823 0.014 0.000 0.645 101 V HN 0.306 nan 8.190 nan 0.000 0.447 102 Y N 0.967 121.227 120.300 -0.066 0.000 2.069 102 Y HA -0.359 4.189 4.550 -0.004 0.000 0.278 102 Y C 2.761 178.638 175.900 -0.039 0.000 1.175 102 Y CA 2.471 60.527 58.100 -0.073 0.000 1.134 102 Y CB -0.589 37.814 38.460 -0.095 0.000 0.965 102 Y HN 0.278 nan 8.280 nan 0.000 0.498 103 Q N -0.497 119.218 119.800 -0.141 0.000 2.084 103 Q HA -0.139 4.197 4.340 -0.005 0.000 0.202 103 Q C 2.451 178.371 176.000 -0.134 0.000 0.978 103 Q CA 1.621 57.297 55.803 -0.211 0.000 0.844 103 Q CB -0.687 28.005 28.738 -0.077 0.000 0.898 103 Q HN 0.659 nan 8.270 nan 0.000 0.426 104 G N 0.828 109.592 108.800 -0.060 0.000 2.442 104 G HA2 -0.237 3.719 3.960 -0.005 0.000 0.219 104 G HA3 -0.237 3.719 3.960 -0.005 0.000 0.219 104 G C 1.274 176.174 174.900 0.001 0.000 1.141 104 G CA 0.597 45.682 45.100 -0.024 0.000 0.763 104 G HN 0.263 nan 8.290 nan 0.000 0.554 105 L N 0.456 121.675 121.223 -0.006 0.000 2.109 105 L HA 0.116 4.453 4.340 -0.005 0.000 0.207 105 L C 2.719 179.661 176.870 0.119 0.000 1.086 105 L CA 1.349 56.236 54.840 0.078 0.000 0.760 105 L CB -0.742 41.313 42.059 -0.006 0.000 0.910 105 L HN 0.218 nan 8.230 nan 0.000 0.437 106 K N -0.370 119.997 120.400 -0.056 0.000 2.097 106 K HA -0.159 4.158 4.320 -0.005 0.000 0.205 106 K C 1.818 178.391 176.600 -0.046 0.000 1.050 106 K CA 1.245 57.486 56.287 -0.076 0.000 0.938 106 K CB -0.049 32.318 32.500 -0.221 0.000 0.718 106 K HN 0.389 nan 8.250 nan 0.000 0.442 107 E N 0.364 120.536 120.200 -0.047 0.000 2.338 107 E HA -0.120 4.227 4.350 -0.005 0.000 0.197 107 E C 1.590 178.172 176.600 -0.030 0.000 1.007 107 E CA 0.603 56.980 56.400 -0.039 0.000 0.849 107 E CB 0.100 29.779 29.700 -0.035 0.000 0.774 107 E HN 0.169 nan 8.360 nan 0.000 0.506 108 R N -0.592 119.908 120.500 0.001 0.000 2.310 108 R HA 0.055 4.392 4.340 -0.005 0.000 0.202 108 R C 0.854 177.029 176.300 -0.207 0.000 0.933 108 R CA 0.527 56.603 56.100 -0.039 0.000 1.054 108 R CB 0.547 30.904 30.300 0.096 0.000 0.985 108 R HN 0.242 nan 8.270 nan 0.000 0.489 109 G N 0.230 108.936 108.800 -0.157 0.000 2.141 109 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.231 109 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.231 109 G C -0.048 174.692 174.900 -0.266 0.000 0.984 109 G CA -0.472 44.498 45.100 -0.216 0.000 0.660 109 G HN 0.149 nan 8.290 nan 0.000 0.525 110 F N 1.008 120.938 119.950 -0.032 0.000 2.382 110 F HA 0.391 4.914 4.527 -0.006 0.000 0.331 110 F C 1.024 176.813 175.800 -0.018 0.000 1.121 110 F CA -0.731 57.258 58.000 -0.019 0.000 1.183 110 F CB 0.704 39.693 39.000 -0.017 0.000 1.207 110 F HN 0.061 nan 8.300 nan 0.000 0.555 111 N N 1.430 120.260 118.700 0.217 0.000 2.430 111 N HA 0.358 5.095 4.740 -0.005 0.000 0.265 111 N C -1.655 173.952 175.510 0.162 0.000 1.100 111 N CA -0.101 53.037 53.050 0.147 0.000 0.961 111 N CB 0.704 39.268 38.487 0.128 0.000 1.075 111 N HN 0.295 nan 8.380 nan 0.000 0.478 112 V N 1.878 121.863 119.914 0.119 0.000 2.588 112 V HA 0.610 4.727 4.120 -0.005 0.000 0.304 112 V C 0.714 176.925 176.094 0.196 0.000 1.042 112 V CA -0.888 61.485 62.300 0.122 0.000 0.877 112 V CB 1.531 33.375 31.823 0.036 0.000 0.996 112 V HN 0.726 nan 8.190 nan 0.000 0.425 113 G N 3.153 112.028 108.800 0.125 0.000 2.537 113 G HA2 0.868 4.825 3.960 -0.005 0.000 0.323 113 G HA3 0.868 4.825 3.960 -0.005 0.000 0.323 113 G C -1.037 173.477 174.900 -0.643 0.000 1.207 113 G CA -0.792 44.290 45.100 -0.031 0.000 0.976 113 G HN 0.855 nan 8.290 nan 0.000 0.487 114 K N -1.506 118.378 120.400 -0.860 0.000 2.536 114 K HA 0.785 5.101 4.320 -0.005 0.000 0.269 114 K C -1.023 175.084 176.600 -0.822 0.000 0.965 114 K CA -0.964 54.650 56.287 -1.121 0.000 0.860 114 K CB 2.145 34.065 32.500 -0.966 0.000 1.423 114 K HN 0.747 nan 8.250 nan 0.000 0.438 115 A N 1.623 123.968 122.820 -0.791 0.000 2.325 115 A HA 0.665 4.981 4.320 -0.005 0.000 0.333 115 A C -2.511 174.769 177.584 -0.508 0.000 1.155 115 A CA -1.892 49.636 52.037 -0.847 0.000 0.814 115 A CB 0.482 18.755 19.000 -1.211 0.000 1.206 115 A HN 0.620 nan 8.150 nan 0.000 0.482 116 P HA 0.207 nan 4.420 nan 0.000 0.272 116 P C -0.709 176.614 177.300 0.038 0.000 1.223 116 P CA -0.041 63.030 63.100 -0.050 0.000 0.784 116 P CB 0.421 32.178 31.700 0.094 0.000 0.923 117 F N 1.432 121.338 119.950 -0.074 0.000 2.399 117 F HA 0.450 4.974 4.527 -0.006 0.000 0.342 117 F C 1.383 177.068 175.800 -0.192 0.000 1.106 117 F CA 1.390 59.315 58.000 -0.124 0.000 1.196 117 F CB 0.383 39.303 39.000 -0.132 0.000 1.163 117 F HN 0.698 nan 8.300 nan 0.000 0.547 118 G N 3.282 111.483 108.800 -0.998 0.000 2.157 118 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.248 118 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.248 118 G C -0.668 173.710 174.900 -0.869 0.000 0.979 118 G CA 0.068 44.589 45.100 -0.966 0.000 0.650 118 G HN 0.704 nan 8.290 nan 0.000 0.529 119 Y N -0.864 119.210 120.300 -0.375 0.000 2.549 119 Y HA 0.698 5.252 4.550 0.007 0.000 0.339 119 Y C 0.499 176.226 175.900 -0.287 0.000 1.053 119 Y CA -1.558 56.370 58.100 -0.286 0.000 1.105 119 Y CB 0.905 39.306 38.460 -0.099 0.000 1.258 119 Y HN 0.110 nan 8.280 nan 0.000 0.478 120 Y N 0.973 121.375 120.300 0.169 0.000 2.346 120 Y HA 0.411 4.956 4.550 -0.009 0.000 0.330 120 Y C -0.118 175.918 175.900 0.227 0.000 1.178 120 Y CA -0.607 57.594 58.100 0.168 0.000 1.331 120 Y CB 0.634 39.174 38.460 0.133 0.000 1.253 120 Y HN 0.325 nan 8.280 nan 0.000 0.529 121 K N 1.389 122.057 120.400 0.446 0.000 2.482 121 K HA 0.701 5.018 4.320 -0.005 0.000 0.251 121 K C -0.941 175.965 176.600 0.509 0.000 0.936 121 K CA -0.602 55.953 56.287 0.447 0.000 0.791 121 K CB 1.781 34.552 32.500 0.451 0.000 1.213 121 K HN 0.739 nan 8.250 nan 0.000 0.428 122 A N 3.007 126.061 122.820 0.390 0.000 2.462 122 A HA 0.566 4.883 4.320 -0.005 0.000 0.243 122 A C -0.635 177.248 177.584 0.498 0.000 1.076 122 A CA 0.204 52.435 52.037 0.324 0.000 0.773 122 A CB -0.373 18.738 19.000 0.185 0.000 1.010 122 A HN 0.656 nan 8.150 nan 0.000 0.493 123 F N -0.579 119.515 119.950 0.239 0.000 2.641 123 F HA 0.747 5.269 4.527 -0.009 0.000 0.308 123 F C -0.909 174.979 175.800 0.148 0.000 1.105 123 F CA -1.117 57.028 58.000 0.241 0.000 0.964 123 F CB 1.469 40.654 39.000 0.308 0.000 1.294 123 F HN 0.452 nan 8.300 nan 0.000 0.442 124 K N 3.895 124.429 120.400 0.222 0.000 2.316 124 K HA 0.797 5.114 4.320 -0.005 0.000 0.251 124 K C -1.605 175.145 176.600 0.251 0.000 0.934 124 K CA -0.895 55.481 56.287 0.148 0.000 0.802 124 K CB 2.986 35.629 32.500 0.238 0.000 1.171 124 K HN 0.849 nan 8.250 nan 0.000 0.426 125 I N 0.286 120.900 120.570 0.073 0.000 2.827 125 I HA 0.298 4.464 4.170 -0.005 0.000 0.298 125 I C -1.583 174.306 176.117 -0.379 0.000 1.235 125 I CA -0.376 60.849 61.300 -0.126 0.000 1.021 125 I CB 2.335 40.387 38.000 0.086 0.000 1.259 125 I HN 0.609 nan 8.210 nan 0.000 0.427 126 S N 6.521 121.807 115.700 -0.690 0.000 2.707 126 S HA 0.369 4.836 4.470 -0.005 0.000 0.312 126 S C -0.932 173.468 174.600 -0.333 0.000 1.116 126 S CA -0.528 57.361 58.200 -0.518 0.000 1.078 126 S CB 0.788 63.570 63.200 -0.697 0.000 0.997 126 S HN 0.726 nan 8.310 nan 0.000 0.477 127 C N 6.999 126.173 119.300 -0.211 0.000 2.325 127 C HA 0.511 4.968 4.460 -0.005 0.000 0.347 127 C C 0.503 175.366 174.990 -0.211 0.000 1.263 127 C CA -0.566 58.351 59.018 -0.168 0.000 1.806 127 C CB -1.103 26.573 27.740 -0.105 0.000 2.405 127 C HN 0.967 nan 8.230 nan 0.000 0.537 128 K N 3.984 124.219 120.400 -0.275 0.000 2.336 128 K HA 0.213 4.530 4.320 -0.005 0.000 0.262 128 K C 1.318 177.633 176.600 -0.475 0.000 0.992 128 K CA 0.566 56.591 56.287 -0.437 0.000 0.927 128 K CB 0.380 32.530 32.500 -0.584 0.000 0.956 128 K HN 0.912 nan 8.250 nan 0.000 0.495 129 G N 1.565 110.015 108.800 -0.584 0.000 2.920 129 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.208 129 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.208 129 G C 0.153 174.935 174.900 -0.196 0.000 1.159 129 G CA 0.076 44.992 45.100 -0.307 0.000 0.784 129 G HN 0.522 nan 8.290 nan 0.000 0.535 130 H N 0.422 119.490 119.070 -0.003 0.000 2.671 130 H HA 0.134 4.687 4.556 -0.005 0.000 0.372 130 H C -1.334 174.008 175.328 0.024 0.000 1.227 130 H CA -2.038 54.019 56.048 0.016 0.000 1.426 130 H CB 0.356 30.138 29.762 0.033 0.000 1.480 130 H HN -0.065 nan 8.280 nan 0.000 0.611 131 P HA -0.094 nan 4.420 nan 0.000 0.216 131 P C 1.188 178.539 177.300 0.086 0.000 1.150 131 P CA 1.194 64.348 63.100 0.090 0.000 0.837 131 P CB 0.272 32.014 31.700 0.069 0.000 0.786 132 L N -2.012 119.279 121.223 0.115 0.000 2.628 132 L HA 0.253 4.590 4.340 -0.005 0.000 0.229 132 L C 1.801 178.741 176.870 0.117 0.000 1.137 132 L CA 0.041 54.939 54.840 0.096 0.000 0.909 132 L CB -0.423 41.685 42.059 0.081 0.000 1.137 132 L HN -0.089 nan 8.230 nan 0.000 0.470 133 A N -0.299 122.603 122.820 0.136 0.000 2.251 133 A HA 0.044 4.361 4.320 -0.005 0.000 0.209 133 A C 0.803 178.435 177.584 0.079 0.000 1.187 133 A CA 0.346 52.467 52.037 0.141 0.000 0.823 133 A CB 0.056 19.097 19.000 0.069 0.000 0.846 133 A HN 0.364 nan 8.150 nan 0.000 0.486 134 E N 0.370 120.603 120.200 0.056 0.000 2.649 134 E HA 0.509 4.856 4.350 -0.005 0.000 0.310 134 E C -1.864 174.758 176.600 0.036 0.000 1.036 134 E CA -0.215 56.208 56.400 0.038 0.000 0.772 134 E CB 0.482 30.189 29.700 0.012 0.000 1.513 134 E HN 0.337 nan 8.360 nan 0.000 0.384 135 L N 1.837 123.085 121.223 0.043 0.000 2.371 135 L HA 0.631 4.967 4.340 -0.005 0.000 0.262 135 L C -0.346 176.548 176.870 0.041 0.000 1.006 135 L CA -1.004 53.858 54.840 0.037 0.000 0.818 135 L CB 2.252 44.331 42.059 0.033 0.000 1.354 135 L HN 0.452 nan 8.230 nan 0.000 0.415 136 S N 1.046 116.768 115.700 0.037 0.000 2.548 136 S HA 0.802 5.269 4.470 -0.005 0.000 0.286 136 S C -0.974 173.649 174.600 0.037 0.000 1.098 136 S CA -1.024 57.202 58.200 0.044 0.000 0.930 136 S CB 2.480 65.708 63.200 0.046 0.000 1.070 136 S HN 0.544 nan 8.310 nan 0.000 0.480 137 R N 1.216 121.740 120.500 0.041 0.000 2.621 137 R HA 0.570 4.907 4.340 -0.005 0.000 0.284 137 R C -1.224 175.097 176.300 0.036 0.000 0.998 137 R CA -0.554 55.566 56.100 0.033 0.000 0.895 137 R CB 1.932 32.248 30.300 0.026 0.000 1.195 137 R HN 0.777 nan 8.270 nan 0.000 0.450 138 T N 3.544 118.116 114.554 0.030 0.000 2.758 138 T HA 0.598 4.945 4.350 -0.005 0.000 0.285 138 T C 0.145 174.858 174.700 0.023 0.000 0.981 138 T CA -0.369 61.749 62.100 0.029 0.000 0.965 138 T CB 0.689 69.573 68.868 0.026 0.000 0.927 138 T HN 0.334 nan 8.240 nan 0.000 0.448 139 I N 4.098 124.681 120.570 0.022 0.000 2.468 139 I HA 0.551 4.718 4.170 -0.005 0.000 0.285 139 I C -0.359 175.767 176.117 0.014 0.000 1.039 139 I CA -1.031 60.279 61.300 0.017 0.000 1.074 139 I CB 1.771 39.781 38.000 0.015 0.000 1.228 139 I HN 0.391 nan 8.210 nan 0.000 0.436 140 V N 3.919 123.840 119.914 0.011 0.000 3.007 140 V HA 0.762 4.879 4.120 -0.005 0.000 0.311 140 V C -2.763 173.334 176.094 0.005 0.000 1.120 140 V CA -2.295 60.010 62.300 0.008 0.000 0.980 140 V CB 1.846 33.675 31.823 0.009 0.000 1.033 140 V HN 0.435 nan 8.190 nan 0.000 0.429 141 P HA 0.304 nan 4.420 nan 0.000 0.275 141 P C -0.430 176.871 177.300 0.002 0.000 1.228 141 P CA -0.005 63.096 63.100 0.001 0.000 0.786 141 P CB 0.580 32.280 31.700 -0.001 0.000 0.927 142 E N 1.312 121.513 120.200 0.002 0.000 2.384 142 E HA 0.041 4.388 4.350 -0.005 0.000 0.266 142 E C 0.139 176.739 176.600 0.001 0.000 1.012 142 E CA 0.185 56.586 56.400 0.002 0.000 0.901 142 E CB 0.322 30.023 29.700 0.002 0.000 0.967 142 E HN 0.392 nan 8.360 nan 0.000 0.435 143 E N 0.000 120.201 120.200 0.001 0.000 2.725 143 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 143 E CA 0.000 56.400 56.400 0.000 0.000 0.976 143 E CB 0.000 29.701 29.700 0.001 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440