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 3k7p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLAAGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE HA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.674 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 R N 2.411 122.877 120.500 -0.056 0.000 2.310 3 R HA 0.494 4.839 4.340 0.008 0.000 0.316 3 R C -0.167 176.251 176.300 0.197 0.000 1.004 3 R CA -0.800 55.327 56.100 0.044 0.000 0.900 3 R CB 1.635 31.924 30.300 -0.018 0.000 1.152 3 R HN 0.354 nan 8.270 nan 0.000 0.513 4 R N 1.392 121.989 120.500 0.162 0.000 2.441 4 R HA 0.343 4.688 4.340 0.008 0.000 0.284 4 R C -0.427 176.029 176.300 0.260 0.000 1.070 4 R CA -0.373 55.836 56.100 0.181 0.000 1.047 4 R CB 1.319 31.684 30.300 0.107 0.000 1.016 4 R HN 0.205 nan 8.270 nan 0.000 0.477 5 V N 2.539 122.610 119.914 0.263 0.000 2.419 5 V HA 0.356 4.480 4.120 0.008 0.000 0.287 5 V C -0.135 176.078 176.094 0.197 0.000 1.017 5 V CA -0.999 61.472 62.300 0.285 0.000 0.844 5 V CB 1.476 33.474 31.823 0.293 0.000 1.011 5 V HN 0.926 nan 8.190 nan 0.000 0.429 6 A N 6.394 129.315 122.820 0.169 0.000 2.401 6 A HA 0.808 5.132 4.320 0.008 0.000 0.259 6 A C -0.381 177.275 177.584 0.119 0.000 1.103 6 A CA -0.092 52.020 52.037 0.125 0.000 0.789 6 A CB 0.182 19.238 19.000 0.093 0.000 1.035 6 A HN 0.787 nan 8.150 nan 0.000 0.491 7 I N 1.952 122.590 120.570 0.115 0.000 2.433 7 I HA 0.586 4.760 4.170 0.008 0.000 0.292 7 I C 0.627 176.769 176.117 0.042 0.000 1.001 7 I CA -0.283 61.095 61.300 0.129 0.000 1.119 7 I CB 2.331 40.484 38.000 0.255 0.000 1.289 7 I HN 0.719 nan 8.210 nan 0.000 0.438 8 G N 2.842 111.675 108.800 0.056 0.000 2.571 8 G HA2 0.750 4.714 3.960 0.008 0.000 0.304 8 G HA3 0.750 4.714 3.960 0.008 0.000 0.304 8 G C -0.904 174.014 174.900 0.031 0.000 1.314 8 G CA -0.434 44.679 45.100 0.021 0.000 0.975 8 G HN 0.582 nan 8.290 nan 0.000 0.485 9 T N -1.536 112.973 114.554 -0.075 0.000 2.865 9 T HA 0.710 5.064 4.350 0.008 0.000 0.294 9 T C -0.710 173.879 174.700 -0.186 0.000 1.119 9 T CA -0.563 61.505 62.100 -0.053 0.000 1.007 9 T CB 2.319 71.218 68.868 0.051 0.000 1.225 9 T HN 0.639 nan 8.240 nan 0.000 0.515 10 D N -0.741 119.618 120.400 -0.068 0.000 2.539 10 D HA 0.224 4.868 4.640 0.008 0.000 0.280 10 D C 1.613 177.897 176.300 -0.026 0.000 1.208 10 D CA -0.333 53.643 54.000 -0.040 0.000 1.088 10 D CB -0.155 40.647 40.800 0.002 0.000 1.149 10 D HN 0.816 nan 8.370 nan 0.000 0.596 11 H N -1.408 117.663 119.070 0.001 0.000 2.293 11 H HA -0.012 4.547 4.556 0.006 0.000 0.300 11 H C -1.173 174.207 175.328 0.087 0.000 1.082 11 H CA 1.481 57.539 56.048 0.016 0.000 1.308 11 H CB -2.605 27.154 29.762 -0.005 0.000 1.375 11 H HN 0.300 nan 8.280 nan 0.000 0.495 12 P HA -0.031 nan 4.420 nan 0.000 0.217 12 P C 1.448 178.763 177.300 0.024 0.000 1.150 12 P CA 1.946 65.022 63.100 -0.041 0.000 0.832 12 P CB -0.229 31.395 31.700 -0.127 0.000 0.787 13 A N -1.218 121.603 122.820 0.002 0.000 2.206 13 A HA -0.062 4.263 4.320 0.008 0.000 0.211 13 A C 1.887 179.528 177.584 0.096 0.000 1.158 13 A CA 0.179 52.234 52.037 0.031 0.000 0.761 13 A CB -1.724 17.280 19.000 0.006 0.000 0.801 13 A HN 0.109 nan 8.150 nan 0.000 0.473 14 F N 1.288 121.244 119.950 0.012 0.000 2.161 14 F HA -0.145 4.382 4.527 0.000 0.000 0.300 14 F C 2.299 178.183 175.800 0.141 0.000 1.089 14 F CA 1.124 59.162 58.000 0.063 0.000 1.282 14 F CB -0.303 38.705 39.000 0.015 0.000 1.010 14 F HN 0.259 nan 8.300 nan 0.000 0.485 15 A N 0.822 123.664 122.820 0.038 0.000 2.076 15 A HA -0.125 4.199 4.320 0.008 0.000 0.220 15 A C 1.937 179.415 177.584 -0.177 0.000 1.160 15 A CA 1.757 53.752 52.037 -0.070 0.000 0.653 15 A CB -1.378 17.637 19.000 0.024 0.000 0.801 15 A HN 0.684 nan 8.150 nan 0.000 0.455 16 I N -3.809 116.672 120.570 -0.148 0.000 3.927 16 I HA 0.194 4.369 4.170 0.008 0.000 0.332 16 I C 1.591 177.552 176.117 -0.259 0.000 1.485 16 I CA 0.164 61.351 61.300 -0.188 0.000 1.131 16 I CB -0.343 37.607 38.000 -0.084 0.000 1.092 16 I HN 0.412 nan 8.210 nan 0.000 0.410 17 H N 1.442 120.293 119.070 -0.364 0.000 2.423 17 H HA -0.052 4.507 4.556 0.005 0.000 0.297 17 H C 1.119 176.178 175.328 -0.448 0.000 1.075 17 H CA 1.698 57.518 56.048 -0.380 0.000 1.342 17 H CB -0.202 29.261 29.762 -0.497 0.000 1.395 17 H HN 0.566 nan 8.280 nan 0.000 0.530 18 E N 0.867 120.401 120.200 -1.109 0.000 2.150 18 E HA -0.106 4.249 4.350 0.008 0.000 0.193 18 E C 2.086 178.348 176.600 -0.563 0.000 0.985 18 E CA 0.486 56.408 56.400 -0.797 0.000 0.814 18 E CB 0.043 29.313 29.700 -0.717 0.000 0.752 18 E HN 0.624 nan 8.360 nan 0.000 0.466 19 N N 0.941 119.297 118.700 -0.574 0.000 2.069 19 N HA -0.165 4.579 4.740 0.008 0.000 0.191 19 N C 2.095 176.939 175.510 -1.110 0.000 1.031 19 N CA 1.038 53.588 53.050 -0.834 0.000 0.852 19 N CB -0.196 37.927 38.487 -0.606 0.000 1.018 19 N HN 0.144 nan 8.380 nan 0.000 0.423 20 L N 1.126 122.008 121.223 -0.567 0.000 2.046 20 L HA -0.137 4.207 4.340 0.008 0.000 0.208 20 L C 2.361 179.111 176.870 -0.199 0.000 1.077 20 L CA 0.924 55.601 54.840 -0.273 0.000 0.747 20 L CB -0.505 41.517 42.059 -0.062 0.000 0.896 20 L HN 0.123 nan 8.230 nan 0.000 0.432 21 I N -0.310 120.130 120.570 -0.217 0.000 2.163 21 I HA -0.317 3.858 4.170 0.008 0.000 0.243 21 I C 2.537 178.579 176.117 -0.124 0.000 1.085 21 I CA 1.174 62.400 61.300 -0.124 0.000 1.347 21 I CB -0.264 37.646 38.000 -0.149 0.000 1.044 21 I HN 0.217 nan 8.210 nan 0.000 0.408 22 L N 0.176 121.255 121.223 -0.240 0.000 2.017 22 L HA -0.246 4.099 4.340 0.008 0.000 0.208 22 L C 2.419 179.286 176.870 -0.006 0.000 1.073 22 L CA 2.023 56.769 54.840 -0.157 0.000 0.745 22 L CB -0.836 41.082 42.059 -0.235 0.000 0.894 22 L HN 0.148 nan 8.230 nan 0.000 0.432 23 Y N -0.965 119.307 120.300 -0.047 0.000 2.224 23 Y HA -0.131 4.424 4.550 0.009 0.000 0.289 23 Y C 2.660 178.526 175.900 -0.057 0.000 1.146 23 Y CA 0.963 59.032 58.100 -0.051 0.000 1.182 23 Y CB -1.485 36.938 38.460 -0.062 0.000 0.983 23 Y HN 0.012 nan 8.280 nan 0.000 0.524 24 V N 0.387 120.358 119.914 0.095 0.000 2.287 24 V HA -0.316 3.808 4.120 0.008 0.000 0.248 24 V C 2.225 178.365 176.094 0.077 0.000 1.053 24 V CA 2.070 64.392 62.300 0.037 0.000 1.027 24 V CB -0.586 31.277 31.823 0.066 0.000 0.646 24 V HN 0.348 nan 8.190 nan 0.000 0.447 25 K N -0.257 120.200 120.400 0.094 0.000 2.097 25 K HA -0.196 4.128 4.320 0.008 0.000 0.206 25 K C 2.075 178.744 176.600 0.115 0.000 1.049 25 K CA 1.577 57.932 56.287 0.114 0.000 0.933 25 K CB -0.208 32.335 32.500 0.071 0.000 0.717 25 K HN 0.556 nan 8.250 nan 0.000 0.442 26 E N 0.400 120.657 120.200 0.095 0.000 2.265 26 E HA -0.145 4.210 4.350 0.008 0.000 0.196 26 E C 1.871 178.512 176.600 0.068 0.000 0.996 26 E CA 0.704 57.153 56.400 0.082 0.000 0.832 26 E CB -0.032 29.722 29.700 0.090 0.000 0.756 26 E HN 0.331 nan 8.360 nan 0.000 0.491 27 A N 1.083 123.925 122.820 0.038 0.000 2.067 27 A HA 0.126 4.451 4.320 0.008 0.000 0.219 27 A C 1.103 178.834 177.584 0.246 0.000 1.158 27 A CA 1.255 53.280 52.037 -0.019 0.000 0.661 27 A CB 0.026 18.772 19.000 -0.423 0.000 0.801 27 A HN 0.297 nan 8.150 nan 0.000 0.452 28 G N -2.066 106.943 108.800 0.347 0.000 2.352 28 G HA2 0.273 4.238 3.960 0.008 0.000 0.305 28 G HA3 0.273 4.238 3.960 0.008 0.000 0.305 28 G C -0.606 174.441 174.900 0.246 0.000 1.537 28 G CA 0.048 45.342 45.100 0.324 0.000 0.959 28 G HN -0.114 nan 8.290 nan 0.000 0.668 29 D N 0.140 120.607 120.400 0.111 0.000 2.218 29 D HA -0.080 4.564 4.640 0.008 0.000 0.204 29 D C 2.386 178.695 176.300 0.016 0.000 0.976 29 D CA 1.427 55.465 54.000 0.063 0.000 0.853 29 D CB 0.242 41.062 40.800 0.033 0.000 0.939 29 D HN 0.685 nan 8.370 nan 0.000 0.481 30 E N 0.306 120.456 120.200 -0.084 0.000 2.347 30 E HA -0.149 4.206 4.350 0.008 0.000 0.196 30 E C 0.020 176.462 176.600 -0.264 0.000 1.008 30 E CA 0.158 56.426 56.400 -0.220 0.000 0.852 30 E CB -0.441 29.046 29.700 -0.355 0.000 0.783 30 E HN 0.172 nan 8.360 nan 0.000 0.505 31 F N 1.523 121.516 119.950 0.073 0.000 2.421 31 F HA 0.248 4.780 4.527 0.008 0.000 0.358 31 F C 0.081 175.931 175.800 0.083 0.000 1.115 31 F CA -0.709 57.347 58.000 0.093 0.000 1.160 31 F CB 1.475 40.527 39.000 0.087 0.000 1.123 31 F HN -0.308 nan 8.300 nan 0.000 0.508 32 V N 6.270 126.334 119.914 0.250 0.000 2.334 32 V HA 0.334 4.459 4.120 0.008 0.000 0.281 32 V C -2.117 174.084 176.094 0.179 0.000 1.016 32 V CA -2.007 60.394 62.300 0.169 0.000 0.832 32 V CB 1.373 33.263 31.823 0.112 0.000 0.999 32 V HN 0.476 nan 8.190 nan 0.000 0.439 33 P HA 0.216 nan 4.420 nan 0.000 0.276 33 P C -0.753 176.635 177.300 0.147 0.000 1.230 33 P CA -0.049 63.142 63.100 0.151 0.000 0.776 33 P CB 1.474 33.246 31.700 0.120 0.000 0.888 34 V N 5.175 125.184 119.914 0.158 0.000 2.349 34 V HA 0.142 4.267 4.120 0.008 0.000 0.284 34 V C -0.351 175.851 176.094 0.181 0.000 1.014 34 V CA -0.762 61.627 62.300 0.148 0.000 0.826 34 V CB 0.515 32.405 31.823 0.112 0.000 1.009 34 V HN 0.438 nan 8.190 nan 0.000 0.431 35 Y N 4.308 124.657 120.300 0.081 0.000 2.393 35 Y HA 0.291 4.847 4.550 0.010 0.000 0.338 35 Y C 0.748 176.704 175.900 0.093 0.000 1.029 35 Y CA -0.346 57.806 58.100 0.088 0.000 1.239 35 Y CB 1.004 39.523 38.460 0.098 0.000 1.170 35 Y HN 0.660 nan 8.280 nan 0.000 0.515 36 C N 5.126 124.121 119.300 -0.508 0.000 3.240 36 C HA 0.444 4.909 4.460 0.008 0.000 0.271 36 C C 1.211 175.987 174.990 -0.357 0.000 1.534 36 C CA -0.207 58.623 59.018 -0.313 0.000 1.796 36 C CB -0.816 26.879 27.740 -0.076 0.000 2.892 36 C HN 1.095 nan 8.230 nan 0.000 0.566 37 G N 2.007 110.147 108.800 -1.101 0.000 2.525 37 G HA2 0.550 4.514 3.960 0.008 0.000 0.287 37 G HA3 0.550 4.514 3.960 0.008 0.000 0.287 37 G C -2.509 172.152 174.900 -0.398 0.000 1.350 37 G CA -0.629 44.047 45.100 -0.706 0.000 1.039 37 G HN 0.120 nan 8.290 nan 0.000 0.513 38 P HA 0.195 nan 4.420 nan 0.000 0.272 38 P C -0.231 177.089 177.300 0.033 0.000 1.230 38 P CA -0.075 62.906 63.100 -0.198 0.000 0.788 38 P CB 1.437 32.899 31.700 -0.397 0.000 0.949 39 K N -0.377 120.010 120.400 -0.021 0.000 2.361 39 K HA 0.107 4.431 4.320 0.008 0.000 0.194 39 K C 0.884 177.350 176.600 -0.224 0.000 1.032 39 K CA 0.586 56.902 56.287 0.048 0.000 1.048 39 K CB 0.233 32.778 32.500 0.075 0.000 0.842 39 K HN 0.644 nan 8.250 nan 0.000 0.526 40 T N -4.187 109.983 114.554 -0.639 0.000 2.864 40 T HA 0.507 4.861 4.350 0.008 0.000 0.289 40 T C 0.543 174.470 174.700 -1.289 0.000 1.082 40 T CA -0.814 60.780 62.100 -0.842 0.000 1.009 40 T CB 1.820 70.490 68.868 -0.331 0.000 1.234 40 T HN -0.109 nan 8.240 nan 0.000 0.526 41 A N -0.127 122.232 122.820 -0.768 0.000 2.251 41 A HA 0.255 4.579 4.320 0.008 0.000 0.209 41 A C 0.903 178.394 177.584 -0.156 0.000 1.187 41 A CA -0.096 51.721 52.037 -0.367 0.000 0.823 41 A CB -0.973 18.025 19.000 -0.004 0.000 0.846 41 A HN 0.880 nan 8.150 nan 0.000 0.486 42 E N 0.559 120.643 120.200 -0.193 0.000 2.404 42 E HA 0.251 4.605 4.350 0.008 0.000 0.261 42 E C -0.644 175.863 176.600 -0.154 0.000 1.074 42 E CA -0.273 56.047 56.400 -0.133 0.000 0.917 42 E CB 0.321 29.950 29.700 -0.118 0.000 0.965 42 E HN 0.122 nan 8.360 nan 0.000 0.433 43 S N 1.144 116.691 115.700 -0.255 0.000 2.544 43 S HA 0.187 4.662 4.470 0.008 0.000 0.290 43 S C 0.235 174.684 174.600 -0.251 0.000 1.276 43 S CA -0.338 57.534 58.200 -0.547 0.000 1.075 43 S CB 0.310 63.206 63.200 -0.508 0.000 0.849 43 S HN 0.501 nan 8.310 nan 0.000 0.494 44 V N 0.058 119.910 119.914 -0.104 0.000 3.155 44 V HA 0.682 4.806 4.120 0.008 0.000 0.313 44 V C -1.074 175.144 176.094 0.207 0.000 1.162 44 V CA -1.270 61.110 62.300 0.134 0.000 1.048 44 V CB 1.952 33.962 31.823 0.311 0.000 1.092 44 V HN 0.508 nan 8.190 nan 0.000 0.447 45 D N 0.853 121.360 120.400 0.180 0.000 2.329 45 D HA 0.324 4.969 4.640 0.008 0.000 0.232 45 D C 0.583 176.951 176.300 0.112 0.000 1.088 45 D CA -0.104 53.941 54.000 0.075 0.000 0.835 45 D CB 1.340 42.100 40.800 -0.066 0.000 1.078 45 D HN 0.815 nan 8.370 nan 0.000 0.495 46 Y N 2.645 123.058 120.300 0.189 0.000 2.193 46 Y HA -0.095 4.459 4.550 0.007 0.000 0.285 46 Y C -1.119 174.871 175.900 0.150 0.000 1.166 46 Y CA 0.940 59.148 58.100 0.180 0.000 1.181 46 Y CB -2.043 36.478 38.460 0.101 0.000 0.976 46 Y HN 0.285 nan 8.280 nan 0.000 0.520 47 P HA -0.101 nan 4.420 nan 0.000 0.218 47 P C 0.937 178.202 177.300 -0.058 0.000 1.149 47 P CA 1.976 65.001 63.100 -0.125 0.000 0.817 47 P CB 0.032 31.571 31.700 -0.268 0.000 0.785 48 D N -1.363 118.979 120.400 -0.098 0.000 2.144 48 D HA -0.116 4.529 4.640 0.008 0.000 0.199 48 D C 1.642 177.758 176.300 -0.307 0.000 0.984 48 D CA 1.220 55.086 54.000 -0.224 0.000 0.834 48 D CB -0.603 40.003 40.800 -0.322 0.000 0.955 48 D HN 0.228 nan 8.370 nan 0.000 0.465 49 F N 1.069 121.020 119.950 0.002 0.000 2.335 49 F HA 0.151 4.683 4.527 0.010 0.000 0.296 49 F C 2.450 178.262 175.800 0.019 0.000 1.091 49 F CA 0.403 58.406 58.000 0.005 0.000 1.399 49 F CB -0.471 38.539 39.000 0.016 0.000 1.067 49 F HN -0.124 nan 8.300 nan 0.000 0.520 50 A N -0.612 122.332 122.820 0.207 0.000 1.883 50 A HA -0.248 4.076 4.320 0.008 0.000 0.217 50 A C 2.387 180.014 177.584 0.071 0.000 1.186 50 A CA 2.203 54.324 52.037 0.140 0.000 0.624 50 A CB -1.282 17.818 19.000 0.166 0.000 0.822 50 A HN 0.324 nan 8.150 nan 0.000 0.444 51 S N -0.840 114.877 115.700 0.027 0.000 2.368 51 S HA -0.220 4.254 4.470 0.008 0.000 0.225 51 S C 2.223 176.811 174.600 -0.020 0.000 1.030 51 S CA 1.591 59.785 58.200 -0.009 0.000 0.999 51 S CB -0.402 62.770 63.200 -0.045 0.000 0.844 51 S HN 0.609 nan 8.310 nan 0.000 0.459 52 R N 0.090 120.564 120.500 -0.044 0.000 2.080 52 R HA -0.079 4.266 4.340 0.008 0.000 0.236 52 R C 2.169 178.470 176.300 0.002 0.000 1.137 52 R CA 2.034 58.107 56.100 -0.045 0.000 0.943 52 R CB -0.605 29.645 30.300 -0.084 0.000 0.846 52 R HN 0.403 nan 8.270 nan 0.000 0.431 53 V N 0.861 120.796 119.914 0.035 0.000 2.358 53 V HA -0.189 3.936 4.120 0.008 0.000 0.246 53 V C 2.473 178.594 176.094 0.045 0.000 1.047 53 V CA 1.837 64.167 62.300 0.050 0.000 1.035 53 V CB -0.688 31.178 31.823 0.071 0.000 0.658 53 V HN 0.552 nan 8.190 nan 0.000 0.452 54 A N -0.436 122.409 122.820 0.041 0.000 1.902 54 A HA -0.205 4.119 4.320 0.008 0.000 0.217 54 A C 2.194 179.792 177.584 0.023 0.000 1.181 54 A CA 1.638 53.697 52.037 0.037 0.000 0.623 54 A CB -0.413 18.608 19.000 0.035 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 E N -0.313 119.894 120.200 0.011 0.000 2.110 55 E HA -0.179 4.176 4.350 0.008 0.000 0.193 55 E C 2.057 178.660 176.600 0.005 0.000 0.988 55 E CA 1.321 57.723 56.400 0.003 0.000 0.804 55 E CB -0.421 29.273 29.700 -0.009 0.000 0.745 55 E HN 0.744 nan 8.360 nan 0.000 0.458 56 M N 0.111 119.717 119.600 0.011 0.000 2.117 56 M HA -0.146 4.339 4.480 0.008 0.000 0.262 56 M C 2.439 178.747 176.300 0.015 0.000 1.065 56 M CA 1.086 56.395 55.300 0.015 0.000 1.114 56 M CB -0.262 32.353 32.600 0.025 0.000 1.361 56 M HN -0.063 nan 8.290 nan 0.000 0.408 57 V N 0.349 120.276 119.914 0.023 0.000 2.307 57 V HA -0.236 3.889 4.120 0.008 0.000 0.245 57 V C 2.631 178.724 176.094 -0.003 0.000 1.045 57 V CA 2.026 64.335 62.300 0.014 0.000 1.024 57 V CB -1.204 30.643 31.823 0.039 0.000 0.651 57 V HN 0.522 nan 8.190 nan 0.000 0.449 58 A N -0.008 122.814 122.820 0.003 0.000 1.933 58 A HA -0.203 4.122 4.320 0.008 0.000 0.218 58 A C 2.258 179.837 177.584 -0.008 0.000 1.175 58 A CA 1.626 53.661 52.037 -0.003 0.000 0.628 58 A CB -0.449 18.553 19.000 0.002 0.000 0.814 58 A HN 0.545 nan 8.150 nan 0.000 0.444 59 R N -1.052 119.444 120.500 -0.006 0.000 2.310 59 R HA 0.078 4.422 4.340 0.008 0.000 0.202 59 R C -0.102 176.191 176.300 -0.012 0.000 0.933 59 R CA 0.202 56.297 56.100 -0.008 0.000 1.054 59 R CB 0.157 30.454 30.300 -0.005 0.000 0.985 59 R HN 0.280 nan 8.270 nan 0.000 0.489 60 K N -0.176 120.213 120.400 -0.018 0.000 3.281 60 K HA -0.261 4.063 4.320 0.008 0.000 0.295 60 K C 0.511 177.100 176.600 -0.019 0.000 1.233 60 K CA 0.968 57.239 56.287 -0.027 0.000 0.866 60 K CB -1.393 31.090 32.500 -0.029 0.000 1.265 60 K HN 0.447 nan 8.250 nan 0.000 0.482 61 E N 0.808 121.003 120.200 -0.007 0.000 2.107 61 E HA -0.086 4.268 4.350 0.008 0.000 0.191 61 E C 0.853 177.459 176.600 0.010 0.000 0.982 61 E CA 1.298 57.700 56.400 0.003 0.000 0.809 61 E CB 0.419 30.124 29.700 0.009 0.000 0.756 61 E HN 0.319 nan 8.360 nan 0.000 0.459 62 V N -2.376 117.544 119.914 0.010 0.000 3.040 62 V HA 0.303 4.428 4.120 0.008 0.000 0.312 62 V C 0.603 176.680 176.094 -0.028 0.000 1.115 62 V CA -0.791 61.523 62.300 0.024 0.000 0.998 62 V CB 1.805 33.670 31.823 0.071 0.000 1.042 62 V HN 0.039 nan 8.190 nan 0.000 0.433 63 E N 0.697 120.857 120.200 -0.068 0.000 2.112 63 E HA 0.155 4.510 4.350 0.008 0.000 0.190 63 E C -0.383 175.943 176.600 -0.457 0.000 0.979 63 E CA 0.860 57.067 56.400 -0.322 0.000 0.814 63 E CB 0.206 29.635 29.700 -0.452 0.000 0.762 63 E HN 0.665 nan 8.360 nan 0.000 0.460 64 F N -1.119 118.916 119.950 0.141 0.000 2.620 64 F HA 0.605 5.136 4.527 0.008 0.000 0.320 64 F C 0.460 176.343 175.800 0.139 0.000 1.069 64 F CA -0.663 57.445 58.000 0.181 0.000 0.953 64 F CB 2.071 41.224 39.000 0.255 0.000 1.322 64 F HN -0.143 nan 8.300 nan 0.000 0.479 65 G N 0.191 109.204 108.800 0.354 0.000 2.519 65 G HA2 0.641 4.605 3.960 0.008 0.000 0.307 65 G HA3 0.641 4.605 3.960 0.008 0.000 0.307 65 G C -2.222 172.728 174.900 0.082 0.000 1.266 65 G CA -0.854 44.355 45.100 0.183 0.000 0.970 65 G HN 0.481 nan 8.290 nan 0.000 0.481 66 V N 1.734 121.674 119.914 0.043 0.000 2.483 66 V HA 0.506 4.630 4.120 0.008 0.000 0.297 66 V C -0.428 175.668 176.094 0.003 0.000 1.027 66 V CA -0.532 61.748 62.300 -0.033 0.000 0.855 66 V CB 1.436 33.253 31.823 -0.010 0.000 0.995 66 V HN 0.597 nan 8.190 nan 0.000 0.424 67 L N 4.484 125.690 121.223 -0.028 0.000 2.349 67 L HA 0.883 5.228 4.340 0.008 0.000 0.278 67 L C 0.006 176.869 176.870 -0.012 0.000 0.996 67 L CA -0.510 54.334 54.840 0.007 0.000 0.825 67 L CB 1.934 44.005 42.059 0.021 0.000 1.243 67 L HN 0.722 nan 8.230 nan 0.000 0.412 68 A N 2.875 125.700 122.820 0.008 0.000 2.343 68 A HA 0.975 5.300 4.320 0.008 0.000 0.316 68 A C -0.494 177.081 177.584 -0.014 0.000 1.104 68 A CA -0.061 51.972 52.037 -0.006 0.000 0.768 68 A CB 1.698 20.705 19.000 0.011 0.000 1.213 68 A HN 0.822 nan 8.150 nan 0.000 0.456 69 A N 1.364 124.157 122.820 -0.044 0.000 2.733 69 A HA 0.810 5.135 4.320 0.008 0.000 0.299 69 A C 1.148 178.676 177.584 -0.093 0.000 1.252 69 A CA 0.177 52.169 52.037 -0.075 0.000 0.677 69 A CB -0.346 18.595 19.000 -0.099 0.000 1.361 69 A HN 1.731 nan 8.150 nan 0.000 0.528 70 G N -0.071 108.653 108.800 -0.126 0.000 2.511 70 G HA2 -0.076 3.889 3.960 0.008 0.000 0.216 70 G HA3 -0.076 3.889 3.960 0.008 0.000 0.216 70 G C 1.559 176.408 174.900 -0.086 0.000 1.218 70 G CA 2.576 47.612 45.100 -0.106 0.000 0.788 70 G HN 1.629 nan 8.290 nan 0.000 0.560 71 S N -1.836 113.799 115.700 -0.108 0.000 2.506 71 S HA 0.407 4.881 4.470 0.008 0.000 0.219 71 S C 1.913 176.459 174.600 -0.090 0.000 1.031 71 S CA 0.947 59.094 58.200 -0.089 0.000 0.911 71 S CB 0.565 63.710 63.200 -0.091 0.000 0.812 71 S HN 1.728 nan 8.310 nan 0.000 0.497 72 G N 1.718 110.445 108.800 -0.122 0.000 2.225 72 G HA2 -0.290 3.675 3.960 0.008 0.000 0.254 72 G HA3 -0.290 3.675 3.960 0.008 0.000 0.254 72 G C 0.716 175.545 174.900 -0.119 0.000 0.988 72 G CA 0.384 45.419 45.100 -0.108 0.000 0.625 72 G HN 0.526 nan 8.290 nan 0.000 0.527 73 I N 1.255 121.743 120.570 -0.136 0.000 2.142 73 I HA -0.029 4.146 4.170 0.008 0.000 0.240 73 I C 3.064 179.089 176.117 -0.152 0.000 1.078 73 I CA 1.869 63.099 61.300 -0.116 0.000 1.343 73 I CB -0.649 37.292 38.000 -0.099 0.000 1.046 73 I HN 0.266 nan 8.210 nan 0.000 0.405 74 G N 0.752 109.349 108.800 -0.338 0.000 2.440 74 G HA2 -0.234 3.730 3.960 0.008 0.000 0.218 74 G HA3 -0.234 3.730 3.960 0.008 0.000 0.218 74 G C 1.670 176.473 174.900 -0.162 0.000 1.154 74 G CA 0.564 45.368 45.100 -0.492 0.000 0.767 74 G HN 0.111 nan 8.290 nan 0.000 0.552 75 M N 1.963 121.451 119.600 -0.186 0.000 2.080 75 M HA -0.117 4.368 4.480 0.008 0.000 0.260 75 M C 3.006 179.328 176.300 0.038 0.000 1.068 75 M CA 1.892 57.207 55.300 0.024 0.000 1.109 75 M CB -1.283 31.311 32.600 -0.010 0.000 1.342 75 M HN 0.459 nan 8.290 nan 0.000 0.405 76 S N 0.153 115.849 115.700 -0.007 0.000 2.383 76 S HA -0.082 4.393 4.470 0.008 0.000 0.227 76 S C 1.998 176.616 174.600 0.030 0.000 1.026 76 S CA 1.019 59.224 58.200 0.008 0.000 0.981 76 S CB -0.877 62.319 63.200 -0.007 0.000 0.818 76 S HN 0.461 nan 8.310 nan 0.000 0.472 77 I N 2.411 123.003 120.570 0.037 0.000 2.142 77 I HA -0.125 4.050 4.170 0.008 0.000 0.240 77 I C 3.133 179.294 176.117 0.074 0.000 1.078 77 I CA 1.233 62.565 61.300 0.054 0.000 1.343 77 I CB -0.711 37.328 38.000 0.064 0.000 1.046 77 I HN 0.428 nan 8.210 nan 0.000 0.405 78 A N 0.699 123.592 122.820 0.122 0.000 1.877 78 A HA -0.160 4.164 4.320 0.008 0.000 0.216 78 A C 2.534 180.162 177.584 0.073 0.000 1.186 78 A CA 1.889 53.994 52.037 0.113 0.000 0.620 78 A CB -0.949 18.157 19.000 0.177 0.000 0.822 78 A HN 0.434 nan 8.150 nan 0.000 0.443 79 A N 0.121 122.986 122.820 0.075 0.000 1.902 79 A HA -0.196 4.129 4.320 0.008 0.000 0.217 79 A C 1.854 179.463 177.584 0.042 0.000 1.181 79 A CA 1.699 53.770 52.037 0.056 0.000 0.623 79 A CB -0.631 18.402 19.000 0.055 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 N N -0.162 118.562 118.700 0.040 0.000 2.520 80 N HA -0.071 4.673 4.740 0.008 0.000 0.185 80 N C 1.038 176.562 175.510 0.023 0.000 1.068 80 N CA 0.629 53.698 53.050 0.031 0.000 0.911 80 N CB -0.065 38.440 38.487 0.029 0.000 0.961 80 N HN 0.325 nan 8.380 nan 0.000 0.446 81 K N 0.431 120.845 120.400 0.022 0.000 2.439 81 K HA 0.079 4.404 4.320 0.008 0.000 0.197 81 K C 0.223 176.829 176.600 0.011 0.000 1.041 81 K CA 0.099 56.393 56.287 0.011 0.000 0.970 81 K CB -0.029 32.477 32.500 0.009 0.000 0.773 81 K HN -0.017 nan 8.250 nan 0.000 0.479 82 V N 4.159 124.082 119.914 0.016 0.000 2.385 82 V HA 0.130 4.254 4.120 0.008 0.000 0.269 82 V C -2.307 173.796 176.094 0.015 0.000 1.043 82 V CA -2.011 60.297 62.300 0.013 0.000 0.906 82 V CB 0.878 32.709 31.823 0.014 0.000 0.995 82 V HN -0.017 nan 8.190 nan 0.000 0.467 83 P HA 0.202 nan 4.420 nan 0.000 0.262 83 P C 1.021 178.327 177.300 0.010 0.000 1.182 83 P CA 1.379 64.488 63.100 0.016 0.000 0.761 83 P CB 0.593 32.303 31.700 0.016 0.000 0.795 84 G N 1.142 109.947 108.800 0.009 0.000 2.213 84 G HA2 -0.205 3.759 3.960 0.008 0.000 0.236 84 G HA3 -0.205 3.759 3.960 0.008 0.000 0.236 84 G C 0.052 174.954 174.900 0.003 0.000 0.991 84 G CA -0.190 44.910 45.100 0.000 0.000 0.629 84 G HN 0.538 nan 8.290 nan 0.000 0.517 85 V N 1.522 121.445 119.914 0.015 0.000 2.546 85 V HA 0.586 4.711 4.120 0.008 0.000 0.284 85 V C 0.695 176.808 176.094 0.032 0.000 1.050 85 V CA -0.220 62.097 62.300 0.028 0.000 0.981 85 V CB 1.394 33.238 31.823 0.035 0.000 0.990 85 V HN 0.333 nan 8.190 nan 0.000 0.474 86 R N 3.525 124.053 120.500 0.046 0.000 2.363 86 R HA 0.626 4.971 4.340 0.008 0.000 0.297 86 R C -0.507 175.847 176.300 0.090 0.000 1.208 86 R CA -0.277 55.854 56.100 0.053 0.000 1.121 86 R CB 1.614 31.931 30.300 0.029 0.000 1.124 86 R HN 0.780 nan 8.270 nan 0.000 0.561 87 A N 1.818 124.679 122.820 0.069 0.000 2.276 87 A HA 0.720 5.045 4.320 0.008 0.000 0.316 87 A C -0.264 177.348 177.584 0.047 0.000 1.229 87 A CA -0.518 51.555 52.037 0.060 0.000 0.851 87 A CB 1.072 20.095 19.000 0.038 0.000 1.165 87 A HN 0.669 nan 8.150 nan 0.000 0.513 88 A N 2.811 125.653 122.820 0.038 0.000 2.273 88 A HA 0.568 4.893 4.320 0.008 0.000 0.315 88 A C -0.526 177.044 177.584 -0.024 0.000 1.256 88 A CA -0.512 51.545 52.037 0.034 0.000 0.851 88 A CB 0.306 19.370 19.000 0.106 0.000 1.172 88 A HN 1.201 nan 8.150 nan 0.000 0.508 89 L N 3.652 124.874 121.223 -0.002 0.000 2.385 89 L HA 0.421 4.766 4.340 0.008 0.000 0.281 89 L C -0.494 176.392 176.870 0.026 0.000 1.106 89 L CA 0.065 54.902 54.840 -0.006 0.000 0.856 89 L CB -0.329 41.733 42.059 0.005 0.000 1.186 89 L HN 0.660 nan 8.230 nan 0.000 0.453 90 C N 5.242 124.538 119.300 -0.006 0.000 2.456 90 C HA 0.531 4.996 4.460 0.008 0.000 0.325 90 C C 1.053 176.062 174.990 0.031 0.000 1.217 90 C CA -0.498 58.513 59.018 -0.011 0.000 1.687 90 C CB 1.354 29.047 27.740 -0.077 0.000 2.270 90 C HN 0.945 nan 8.230 nan 0.000 0.499 91 H N 0.269 119.335 119.070 -0.007 0.000 3.058 91 H HA 0.268 4.829 4.556 0.007 0.000 0.266 91 H C -0.599 174.735 175.328 0.010 0.000 1.135 91 H CA 0.067 56.111 56.048 -0.005 0.000 1.174 91 H CB 0.514 30.275 29.762 -0.002 0.000 1.581 91 H HN 0.794 nan 8.280 nan 0.000 0.553 92 D N -0.673 119.547 120.400 -0.300 0.000 2.713 92 D HA -0.053 4.591 4.640 0.008 0.000 0.306 92 D C 0.709 176.964 176.300 -0.074 0.000 1.299 92 D CA -0.608 53.303 54.000 -0.149 0.000 0.823 92 D CB 0.624 41.340 40.800 -0.140 0.000 1.353 92 D HN -0.032 nan 8.370 nan 0.000 0.447 93 H N -0.477 118.550 119.070 -0.072 0.000 2.352 93 H HA -0.194 4.367 4.556 0.007 0.000 0.299 93 H C 1.240 176.549 175.328 -0.031 0.000 1.097 93 H CA 1.953 57.974 56.048 -0.045 0.000 1.311 93 H CB -0.091 29.658 29.762 -0.022 0.000 1.377 93 H HN 0.510 nan 8.280 nan 0.000 0.504 94 Y N 2.067 122.363 120.300 -0.007 0.000 2.114 94 Y HA -0.257 4.297 4.550 0.007 0.000 0.284 94 Y C 3.020 178.831 175.900 -0.149 0.000 1.143 94 Y CA 3.018 61.086 58.100 -0.053 0.000 1.135 94 Y CB -0.616 37.833 38.460 -0.018 0.000 0.980 94 Y HN 0.382 nan 8.280 nan 0.000 0.499 95 T N -1.443 113.054 114.554 -0.095 0.000 2.746 95 T HA -0.182 4.173 4.350 0.008 0.000 0.267 95 T C 2.101 176.707 174.700 -0.156 0.000 1.039 95 T CA 1.249 63.260 62.100 -0.148 0.000 1.142 95 T CB -1.134 67.647 68.868 -0.146 0.000 0.866 95 T HN 0.386 nan 8.240 nan 0.000 0.444 96 A N 2.233 124.962 122.820 -0.151 0.000 1.883 96 A HA 0.208 4.533 4.320 0.008 0.000 0.217 96 A C 2.863 180.368 177.584 -0.132 0.000 1.186 96 A CA 2.267 54.264 52.037 -0.066 0.000 0.624 96 A CB -1.510 17.432 19.000 -0.096 0.000 0.822 96 A HN 0.768 nan 8.150 nan 0.000 0.444 97 A N -1.098 121.526 122.820 -0.327 0.000 1.877 97 A HA -0.101 4.223 4.320 0.008 0.000 0.216 97 A C 2.128 179.535 177.584 -0.295 0.000 1.186 97 A CA 2.050 53.880 52.037 -0.345 0.000 0.620 97 A CB -0.466 18.266 19.000 -0.446 0.000 0.822 97 A HN 0.425 nan 8.150 nan 0.000 0.443 98 M N 0.945 120.302 119.600 -0.406 0.000 2.296 98 M HA -0.083 4.401 4.480 0.008 0.000 0.265 98 M C 2.349 178.533 176.300 -0.194 0.000 1.064 98 M CA 1.692 56.753 55.300 -0.398 0.000 1.109 98 M CB -1.581 30.624 32.600 -0.657 0.000 1.396 98 M HN 0.678 nan 8.290 nan 0.000 0.430 99 S N 0.330 115.961 115.700 -0.115 0.000 2.399 99 S HA -0.104 4.371 4.470 0.008 0.000 0.231 99 S C 2.030 176.620 174.600 -0.018 0.000 1.022 99 S CA 0.732 58.934 58.200 0.004 0.000 0.983 99 S CB -0.135 63.153 63.200 0.147 0.000 0.803 99 S HN 0.381 nan 8.310 nan 0.000 0.480 100 R N 0.975 121.411 120.500 -0.107 0.000 2.057 100 R HA 0.338 4.683 4.340 0.008 0.000 0.224 100 R C 2.427 178.770 176.300 0.073 0.000 1.136 100 R CA 1.060 57.086 56.100 -0.123 0.000 0.968 100 R CB -1.051 29.085 30.300 -0.273 0.000 0.863 100 R HN 0.476 nan 8.270 nan 0.000 0.433 101 I N 0.113 120.703 120.570 0.033 0.000 2.163 101 I HA -0.290 3.884 4.170 0.008 0.000 0.243 101 I C 2.358 178.536 176.117 0.101 0.000 1.085 101 I CA 1.555 62.907 61.300 0.087 0.000 1.347 101 I CB -0.315 37.718 38.000 0.054 0.000 1.044 101 I HN 0.263 nan 8.210 nan 0.000 0.408 102 H N -0.212 118.742 119.070 -0.194 0.000 2.439 102 H HA 0.129 4.690 4.556 0.008 0.000 0.299 102 H C 1.141 176.404 175.328 -0.108 0.000 1.033 102 H CA 0.638 56.427 56.048 -0.431 0.000 1.348 102 H CB 0.375 29.931 29.762 -0.342 0.000 1.449 102 H HN 0.337 nan 8.280 nan 0.000 0.544 103 N N 0.887 119.630 118.700 0.072 0.000 2.205 103 N HA -0.056 4.688 4.740 0.008 0.000 0.201 103 N C -0.164 175.253 175.510 -0.154 0.000 1.128 103 N CA 0.216 53.266 53.050 -0.000 0.000 0.867 103 N CB 0.632 39.138 38.487 0.030 0.000 0.996 103 N HN 0.192 nan 8.380 nan 0.000 0.503 104 D N 1.465 121.716 120.400 -0.249 0.000 2.692 104 D HA -0.194 4.450 4.640 0.008 0.000 0.233 104 D C -0.156 176.039 176.300 -0.175 0.000 1.172 104 D CA 0.364 54.105 54.000 -0.432 0.000 0.636 104 D CB -1.028 39.083 40.800 -1.148 0.000 1.028 104 D HN 0.415 nan 8.370 nan 0.000 0.419 105 A N 1.101 123.896 122.820 -0.041 0.000 2.498 105 A HA 0.309 4.633 4.320 0.008 0.000 0.239 105 A C 1.348 179.085 177.584 0.256 0.000 1.068 105 A CA 0.414 52.529 52.037 0.130 0.000 0.766 105 A CB 0.274 19.451 19.000 0.295 0.000 1.003 105 A HN 0.548 nan 8.150 nan 0.000 0.497 106 N N 0.583 119.476 118.700 0.323 0.000 2.197 106 N HA 0.198 4.943 4.740 0.008 0.000 0.201 106 N C -0.395 175.434 175.510 0.533 0.000 1.148 106 N CA 0.173 53.473 53.050 0.416 0.000 0.883 106 N CB 0.192 38.749 38.487 0.117 0.000 1.012 106 N HN 0.488 nan 8.380 nan 0.000 0.507 107 I N 0.617 121.428 120.570 0.401 0.000 2.533 107 I HA 0.339 4.513 4.170 0.008 0.000 0.290 107 I C -1.091 174.929 176.117 -0.162 0.000 1.056 107 I CA -1.364 60.025 61.300 0.149 0.000 1.057 107 I CB 2.855 40.903 38.000 0.081 0.000 1.240 107 I HN -0.212 nan 8.210 nan 0.000 0.423 108 V N 6.191 125.723 119.914 -0.636 0.000 2.435 108 V HA 0.466 4.591 4.120 0.008 0.000 0.290 108 V C -0.573 175.307 176.094 -0.356 0.000 1.030 108 V CA -0.113 61.697 62.300 -0.817 0.000 0.881 108 V CB 1.354 32.256 31.823 -1.535 0.000 0.983 108 V HN 0.895 nan 8.190 nan 0.000 0.445 109 C N 6.369 125.535 119.300 -0.223 0.000 2.382 109 C HA 0.849 5.314 4.460 0.008 0.000 0.327 109 C C -0.062 174.866 174.990 -0.102 0.000 1.250 109 C CA -0.710 58.235 59.018 -0.122 0.000 1.707 109 C CB 0.871 28.568 27.740 -0.072 0.000 2.272 109 C HN 0.909 nan 8.230 nan 0.000 0.506 110 V N 0.606 120.474 119.914 -0.076 0.000 3.078 110 V HA 1.005 5.130 4.120 0.008 0.000 0.311 110 V C -0.101 175.968 176.094 -0.042 0.000 1.138 110 V CA -0.431 61.839 62.300 -0.051 0.000 1.007 110 V CB 1.640 33.435 31.823 -0.047 0.000 1.045 110 V HN 1.054 nan 8.190 nan 0.000 0.432 111 G N 0.706 109.487 108.800 -0.031 0.000 2.384 111 G HA2 0.443 4.408 3.960 0.008 0.000 0.316 111 G HA3 0.443 4.408 3.960 0.008 0.000 0.316 111 G C 0.256 175.141 174.900 -0.025 0.000 1.160 111 G CA -0.080 44.997 45.100 -0.038 0.000 0.936 111 G HN 0.929 nan 8.290 nan 0.000 0.455 112 E N 2.200 122.383 120.200 -0.029 0.000 2.204 112 E HA -0.095 4.259 4.350 0.008 0.000 0.194 112 E C 1.977 178.567 176.600 -0.017 0.000 0.989 112 E CA 0.636 57.026 56.400 -0.017 0.000 0.824 112 E CB 0.268 29.958 29.700 -0.017 0.000 0.756 112 E HN 0.404 nan 8.360 nan 0.000 0.477 113 R N -0.401 120.082 120.500 -0.027 0.000 2.240 113 R HA 0.015 4.359 4.340 0.008 0.000 0.203 113 R C 2.164 178.452 176.300 -0.019 0.000 1.011 113 R CA 1.435 57.521 56.100 -0.023 0.000 1.007 113 R CB -0.173 30.108 30.300 -0.031 0.000 0.911 113 R HN 0.306 nan 8.270 nan 0.000 0.468 114 T N -5.179 109.364 114.554 -0.019 0.000 3.038 114 T HA 0.181 4.535 4.350 0.008 0.000 0.244 114 T C 0.654 175.352 174.700 -0.003 0.000 1.016 114 T CA 0.076 62.167 62.100 -0.015 0.000 1.098 114 T CB 0.315 69.171 68.868 -0.021 0.000 0.954 114 T HN -0.114 nan 8.240 nan 0.000 0.469 115 T N 2.091 116.646 114.554 0.001 0.000 2.792 115 T HA 0.659 5.014 4.350 0.008 0.000 0.280 115 T C 0.465 175.167 174.700 0.003 0.000 0.990 115 T CA -0.580 61.526 62.100 0.010 0.000 0.960 115 T CB 1.417 70.295 68.868 0.017 0.000 0.939 115 T HN 0.492 nan 8.240 nan 0.000 0.439 116 G N 0.964 109.764 108.800 0.000 0.000 2.554 116 G HA2 0.293 4.258 3.960 0.008 0.000 0.238 116 G HA3 0.293 4.258 3.960 0.008 0.000 0.238 116 G C 1.465 176.362 174.900 -0.006 0.000 1.259 116 G CA -0.290 44.808 45.100 -0.003 0.000 0.843 116 G HN 0.758 nan 8.290 nan 0.000 0.582 117 V N -1.001 118.917 119.914 0.006 0.000 2.515 117 V HA -0.076 4.049 4.120 0.008 0.000 0.250 117 V C 2.051 178.114 176.094 -0.052 0.000 1.058 117 V CA 2.061 64.379 62.300 0.031 0.000 1.064 117 V CB -0.407 31.470 31.823 0.091 0.000 0.675 117 V HN 0.547 nan 8.190 nan 0.000 0.461 118 E N 0.805 120.962 120.200 -0.071 0.000 2.152 118 E HA -0.049 4.306 4.350 0.008 0.000 0.192 118 E C 2.336 178.844 176.600 -0.152 0.000 0.983 118 E CA 1.416 57.735 56.400 -0.136 0.000 0.818 118 E CB -0.338 29.312 29.700 -0.083 0.000 0.758 118 E HN 0.622 nan 8.360 nan 0.000 0.467 119 V N 1.307 121.166 119.914 -0.093 0.000 2.488 119 V HA -0.159 3.966 4.120 0.008 0.000 0.246 119 V C 2.359 178.396 176.094 -0.095 0.000 1.046 119 V CA 0.921 63.177 62.300 -0.074 0.000 1.053 119 V CB -0.361 31.444 31.823 -0.029 0.000 0.679 119 V HN 0.176 nan 8.190 nan 0.000 0.458 120 I N 0.069 120.585 120.570 -0.089 0.000 2.163 120 I HA -0.301 3.874 4.170 0.008 0.000 0.243 120 I C 2.758 178.762 176.117 -0.187 0.000 1.085 120 I CA 1.934 63.187 61.300 -0.078 0.000 1.347 120 I CB -0.437 37.570 38.000 0.013 0.000 1.044 120 I HN 0.256 nan 8.210 nan 0.000 0.408 121 R N 1.124 121.342 120.500 -0.469 0.000 2.080 121 R HA -0.268 4.077 4.340 0.008 0.000 0.236 121 R C 2.283 178.356 176.300 -0.379 0.000 1.137 121 R CA 2.219 57.802 56.100 -0.861 0.000 0.943 121 R CB -0.343 29.195 30.300 -1.269 0.000 0.846 121 R HN 0.391 nan 8.270 nan 0.000 0.431 122 E N 0.306 120.358 120.200 -0.246 0.000 2.085 122 E HA -0.215 4.140 4.350 0.008 0.000 0.194 122 E C 2.081 178.635 176.600 -0.078 0.000 0.994 122 E CA 1.623 57.955 56.400 -0.114 0.000 0.801 122 E CB -0.132 29.536 29.700 -0.054 0.000 0.743 122 E HN 0.464 nan 8.360 nan 0.000 0.453 123 I N 0.799 121.315 120.570 -0.090 0.000 2.163 123 I HA -0.321 3.854 4.170 0.008 0.000 0.243 123 I C 2.446 178.515 176.117 -0.080 0.000 1.085 123 I CA 1.162 62.412 61.300 -0.083 0.000 1.347 123 I CB -0.214 37.731 38.000 -0.091 0.000 1.044 123 I HN 0.213 nan 8.210 nan 0.000 0.408 124 I N 0.446 120.958 120.570 -0.097 0.000 2.179 124 I HA -0.300 3.875 4.170 0.008 0.000 0.242 124 I C 2.441 178.495 176.117 -0.104 0.000 1.088 124 I CA 1.608 62.856 61.300 -0.086 0.000 1.357 124 I CB -0.261 37.722 38.000 -0.029 0.000 1.051 124 I HN 0.152 nan 8.210 nan 0.000 0.409 125 I N 0.250 120.751 120.570 -0.116 0.000 2.179 125 I HA -0.280 3.894 4.170 0.008 0.000 0.242 125 I C 2.533 178.566 176.117 -0.140 0.000 1.088 125 I CA 1.592 62.808 61.300 -0.139 0.000 1.357 125 I CB -0.652 37.290 38.000 -0.096 0.000 1.051 125 I HN 0.243 nan 8.210 nan 0.000 0.409 126 T N 0.860 115.355 114.554 -0.098 0.000 2.708 126 T HA -0.206 4.148 4.350 0.008 0.000 0.266 126 T C 1.705 176.315 174.700 -0.150 0.000 1.037 126 T CA 1.427 63.451 62.100 -0.126 0.000 1.146 126 T CB -0.478 68.271 68.868 -0.198 0.000 0.865 126 T HN 0.246 nan 8.240 nan 0.000 0.435 127 F N 1.607 121.392 119.950 -0.275 0.000 2.095 127 F HA -0.069 4.463 4.527 0.008 0.000 0.298 127 F C 1.916 177.460 175.800 -0.426 0.000 1.104 127 F CA 1.299 59.118 58.000 -0.303 0.000 1.232 127 F CB -0.347 38.484 39.000 -0.281 0.000 0.987 127 F HN 0.054 nan 8.300 nan 0.000 0.475 128 L N -0.589 120.391 121.223 -0.404 0.000 2.156 128 L HA -0.155 4.189 4.340 0.008 0.000 0.208 128 L C 2.307 178.908 176.870 -0.447 0.000 1.095 128 L CA 1.083 55.464 54.840 -0.766 0.000 0.770 128 L CB -0.654 40.720 42.059 -1.142 0.000 0.914 128 L HN 0.204 nan 8.230 nan 0.000 0.439 129 Q N -0.872 118.766 119.800 -0.270 0.000 2.269 129 Q HA 0.010 4.355 4.340 0.008 0.000 0.201 129 Q C 0.276 176.253 176.000 -0.037 0.000 0.946 129 Q CA 0.478 56.250 55.803 -0.051 0.000 0.877 129 Q CB 0.196 28.917 28.738 -0.029 0.000 0.963 129 Q HN 0.349 nan 8.270 nan 0.000 0.472 130 T N 4.165 118.645 114.554 -0.123 0.000 2.761 130 T HA 0.195 4.550 4.350 0.008 0.000 0.296 130 T C -2.296 172.365 174.700 -0.064 0.000 0.934 130 T CA -1.119 60.920 62.100 -0.101 0.000 1.091 130 T CB 0.944 69.716 68.868 -0.160 0.000 0.896 130 T HN 0.079 nan 8.240 nan 0.000 0.515 131 P HA 0.288 nan 4.420 nan 0.000 0.279 131 P C -0.386 176.968 177.300 0.090 0.000 1.252 131 P CA -0.859 62.277 63.100 0.060 0.000 0.811 131 P CB 0.559 32.291 31.700 0.054 0.000 1.035 132 F N 2.144 122.082 119.950 -0.020 0.000 2.529 132 F HA 0.063 4.595 4.527 0.008 0.000 0.365 132 F C 1.733 177.535 175.800 0.002 0.000 1.102 132 F CA 0.118 58.105 58.000 -0.020 0.000 1.271 132 F CB 0.455 39.451 39.000 -0.006 0.000 1.120 132 F HN 0.384 nan 8.300 nan 0.000 0.579 133 S N 3.741 119.089 115.700 -0.585 0.000 2.383 133 S HA 0.031 4.505 4.470 0.008 0.000 0.227 133 S C 1.773 175.958 174.600 -0.691 0.000 1.026 133 S CA 0.749 58.654 58.200 -0.491 0.000 0.981 133 S CB -1.137 61.916 63.200 -0.244 0.000 0.818 133 S HN 1.975 nan 8.310 nan 0.000 0.472 134 G N 1.029 108.922 108.800 -1.512 0.000 2.155 134 G HA2 -0.268 3.697 3.960 0.008 0.000 0.257 134 G HA3 -0.268 3.697 3.960 0.008 0.000 0.257 134 G C -0.204 174.473 174.900 -0.372 0.000 0.983 134 G CA 0.380 44.981 45.100 -0.832 0.000 0.676 134 G HN 0.671 nan 8.290 nan 0.000 0.528 135 E N -0.074 119.922 120.200 -0.340 0.000 2.383 135 E HA 0.268 4.623 4.350 0.008 0.000 0.264 135 E C 1.244 177.740 176.600 -0.173 0.000 1.050 135 E CA 0.161 56.428 56.400 -0.221 0.000 0.896 135 E CB 0.785 30.319 29.700 -0.278 0.000 0.982 135 E HN 0.450 nan 8.360 nan 0.000 0.424 136 E N 3.257 123.369 120.200 -0.147 0.000 2.065 136 E HA -0.310 4.045 4.350 0.008 0.000 0.201 136 E C 2.039 178.584 176.600 -0.090 0.000 1.016 136 E CA 1.879 58.225 56.400 -0.089 0.000 0.818 136 E CB 0.052 29.704 29.700 -0.079 0.000 0.749 136 E HN 0.526 nan 8.360 nan 0.000 0.453 137 R N -0.584 119.800 120.500 -0.193 0.000 2.096 137 R HA -0.164 4.181 4.340 0.008 0.000 0.235 137 R C 1.906 178.161 176.300 -0.076 0.000 1.127 137 R CA 1.983 57.983 56.100 -0.166 0.000 0.968 137 R CB -0.818 29.343 30.300 -0.231 0.000 0.861 137 R HN 0.426 nan 8.270 nan 0.000 0.440 138 H N 0.421 119.501 119.070 0.015 0.000 2.363 138 H HA 0.008 4.568 4.556 0.008 0.000 0.301 138 H C 2.273 177.720 175.328 0.200 0.000 1.074 138 H CA 1.140 57.253 56.048 0.108 0.000 1.354 138 H CB 0.201 30.056 29.762 0.156 0.000 1.397 138 H HN -0.052 nan 8.280 nan 0.000 0.516 139 V N 1.029 121.139 119.914 0.325 0.000 2.343 139 V HA -0.277 3.847 4.120 0.008 0.000 0.247 139 V C 2.474 178.644 176.094 0.128 0.000 1.051 139 V CA 2.013 64.465 62.300 0.253 0.000 1.036 139 V CB -0.472 31.470 31.823 0.200 0.000 0.654 139 V HN 0.367 nan 8.190 nan 0.000 0.451 140 R N 0.029 120.581 120.500 0.086 0.000 2.081 140 R HA -0.169 4.176 4.340 0.008 0.000 0.235 140 R C 2.539 178.875 176.300 0.061 0.000 1.131 140 R CA 1.703 57.836 56.100 0.054 0.000 0.960 140 R CB -0.157 30.160 30.300 0.028 0.000 0.856 140 R HN 0.418 nan 8.270 nan 0.000 0.436 141 R N -0.016 120.533 120.500 0.083 0.000 2.092 141 R HA -0.032 4.313 4.340 0.008 0.000 0.231 141 R C 2.322 178.664 176.300 0.070 0.000 1.119 141 R CA 1.533 57.683 56.100 0.083 0.000 0.970 141 R CB -0.269 30.100 30.300 0.115 0.000 0.864 141 R HN 0.273 nan 8.270 nan 0.000 0.440 142 I N 0.559 121.172 120.570 0.072 0.000 2.286 142 I HA -0.246 3.929 4.170 0.008 0.000 0.248 142 I C 2.429 178.558 176.117 0.020 0.000 1.115 142 I CA 1.172 62.487 61.300 0.026 0.000 1.392 142 I CB -0.155 37.829 38.000 -0.027 0.000 1.065 142 I HN 0.132 nan 8.210 nan 0.000 0.418 143 E N 1.639 121.858 120.200 0.031 0.000 2.110 143 E HA -0.224 4.130 4.350 0.008 0.000 0.193 143 E C 2.009 178.624 176.600 0.025 0.000 0.988 143 E CA 1.604 58.019 56.400 0.025 0.000 0.804 143 E CB -0.086 29.631 29.700 0.028 0.000 0.745 143 E HN 0.294 nan 8.360 nan 0.000 0.458 144 K N -0.127 120.292 120.400 0.032 0.000 2.147 144 K HA -0.070 4.255 4.320 0.008 0.000 0.205 144 K C 2.203 178.824 176.600 0.035 0.000 1.049 144 K CA 1.350 57.656 56.287 0.032 0.000 0.936 144 K CB -0.193 32.329 32.500 0.037 0.000 0.722 144 K HN 0.250 nan 8.250 nan 0.000 0.446 145 I N 0.687 121.278 120.570 0.035 0.000 2.226 145 I HA -0.284 3.891 4.170 0.008 0.000 0.245 145 I C 2.682 178.819 176.117 0.034 0.000 1.100 145 I CA 1.068 62.389 61.300 0.036 0.000 1.374 145 I CB -0.272 37.746 38.000 0.030 0.000 1.057 145 I HN 0.169 nan 8.210 nan 0.000 0.413 146 R N 1.421 121.935 120.500 0.024 0.000 2.105 146 R HA -0.205 4.139 4.340 0.008 0.000 0.239 146 R C 2.313 178.628 176.300 0.024 0.000 1.135 146 R CA 1.728 57.840 56.100 0.020 0.000 0.967 146 R CB -0.238 30.069 30.300 0.011 0.000 0.861 146 R HN 0.372 nan 8.270 nan 0.000 0.442 147 A N 0.966 123.800 122.820 0.023 0.000 1.930 147 A HA -0.104 4.220 4.320 0.008 0.000 0.217 147 A C 2.128 179.726 177.584 0.023 0.000 1.175 147 A CA 1.214 53.261 52.037 0.017 0.000 0.627 147 A CB -0.381 18.627 19.000 0.013 0.000 0.815 147 A HN 0.357 nan 8.150 nan 0.000 0.443 148 I N -0.365 120.234 120.570 0.048 0.000 2.179 148 I HA -0.270 3.905 4.170 0.008 0.000 0.242 148 I C 2.468 178.672 176.117 0.145 0.000 1.088 148 I CA 1.599 62.955 61.300 0.094 0.000 1.357 148 I CB -0.511 37.555 38.000 0.110 0.000 1.051 148 I HN 0.413 nan 8.210 nan 0.000 0.409 149 E N 1.115 121.375 120.200 0.101 0.000 2.049 149 E HA -0.267 4.087 4.350 0.008 0.000 0.198 149 E C 2.371 179.018 176.600 0.078 0.000 1.007 149 E CA 1.508 57.966 56.400 0.096 0.000 0.809 149 E CB -0.292 29.440 29.700 0.054 0.000 0.749 149 E HN 0.539 nan 8.360 nan 0.000 0.450 150 A N 1.452 124.294 122.820 0.038 0.000 1.940 150 A HA -0.217 4.107 4.320 0.008 0.000 0.219 150 A C 2.310 179.884 177.584 -0.017 0.000 1.176 150 A CA 1.995 54.039 52.037 0.012 0.000 0.631 150 A CB -0.683 18.318 19.000 0.002 0.000 0.814 150 A HN 0.343 nan 8.150 nan 0.000 0.446 151 S N -1.493 114.171 115.700 -0.060 0.000 2.474 151 S HA -0.123 4.352 4.470 0.008 0.000 0.235 151 S C 1.406 175.816 174.600 -0.316 0.000 0.997 151 S CA 1.165 59.252 58.200 -0.188 0.000 0.949 151 S CB -0.549 62.500 63.200 -0.252 0.000 0.766 151 S HN 0.711 nan 8.310 nan 0.000 0.517 152 H N 0.348 119.422 119.070 0.006 0.000 2.755 152 H HA 0.561 5.122 4.556 0.008 0.000 0.273 152 H C 1.183 176.513 175.328 0.004 0.000 1.055 152 H CA 0.256 56.307 56.048 0.005 0.000 1.191 152 H CB 0.218 29.984 29.762 0.007 0.000 1.536 152 H HN 0.538 nan 8.280 nan 0.000 0.529 153 A N 0.000 122.870 122.820 0.083 0.000 2.254 153 A HA 0.000 4.325 4.320 0.008 0.000 0.244 153 A CA 0.000 52.068 52.037 0.051 0.000 0.836 153 A CB 0.000 19.020 19.000 0.034 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486