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 1jrk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAAA 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 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.396 55.300 0.160 0.000 0.988 1 M CB 0.000 32.722 32.600 0.203 0.000 1.302 2 I N 2.497 123.121 120.570 0.090 0.000 2.496 2 I HA 0.527 4.697 4.170 -0.001 0.000 0.285 2 I C 0.356 176.426 176.117 -0.079 0.000 1.080 2 I CA -0.589 60.760 61.300 0.081 0.000 1.404 2 I CB 0.956 39.013 38.000 0.095 0.000 1.403 2 I HN 0.550 nan 8.210 nan 0.000 0.539 3 V N 1.945 121.795 119.914 -0.107 0.000 3.102 3 V HA 0.788 4.908 4.120 -0.001 0.000 0.312 3 V C -0.512 175.549 176.094 -0.055 0.000 1.135 3 V CA -0.478 61.687 62.300 -0.224 0.000 1.022 3 V CB 2.019 33.563 31.823 -0.465 0.000 1.056 3 V HN 0.741 nan 8.190 nan 0.000 0.436 4 T N 1.152 115.691 114.554 -0.025 0.000 2.971 4 T HA 0.698 5.047 4.350 -0.001 0.000 0.304 4 T C -0.681 174.058 174.700 0.064 0.000 1.038 4 T CA -0.087 62.050 62.100 0.062 0.000 1.007 4 T CB 1.553 70.520 68.868 0.166 0.000 1.055 4 T HN 1.120 nan 8.240 nan 0.000 0.451 5 S N 1.913 117.643 115.700 0.050 0.000 2.600 5 S HA 0.870 5.339 4.470 -0.001 0.000 0.300 5 S C -0.042 174.619 174.600 0.101 0.000 1.087 5 S CA -0.868 57.357 58.200 0.042 0.000 0.965 5 S CB 1.879 65.016 63.200 -0.104 0.000 1.089 5 S HN 1.020 nan 8.310 nan 0.000 0.496 6 G N 0.442 109.368 108.800 0.210 0.000 2.544 6 G HA2 0.570 4.529 3.960 -0.001 0.000 0.313 6 G HA3 0.570 4.529 3.960 -0.001 0.000 0.313 6 G C -1.291 173.788 174.900 0.298 0.000 1.316 6 G CA -0.467 44.812 45.100 0.299 0.000 0.944 6 G HN 0.560 nan 8.290 nan 0.000 0.489 7 V N 3.457 123.466 119.914 0.158 0.000 2.328 7 V HA 0.395 4.515 4.120 -0.001 0.000 0.278 7 V C -0.418 175.780 176.094 0.173 0.000 1.021 7 V CA -0.699 61.702 62.300 0.169 0.000 0.838 7 V CB 1.013 32.883 31.823 0.079 0.000 0.999 7 V HN 0.615 nan 8.190 nan 0.000 0.447 8 L N 7.236 128.598 121.223 0.232 0.000 2.325 8 L HA 0.741 5.080 4.340 -0.001 0.000 0.281 8 L C -0.610 176.430 176.870 0.284 0.000 1.004 8 L CA 0.010 54.983 54.840 0.222 0.000 0.823 8 L CB 1.762 43.980 42.059 0.266 0.000 1.236 8 L HN 0.406 nan 8.230 nan 0.000 0.415 9 V N 4.875 124.947 119.914 0.264 0.000 2.483 9 V HA 0.576 4.695 4.120 -0.001 0.000 0.297 9 V C -0.601 175.632 176.094 0.232 0.000 1.027 9 V CA -0.566 61.898 62.300 0.273 0.000 0.855 9 V CB 1.700 33.627 31.823 0.172 0.000 0.995 9 V HN 0.772 nan 8.190 nan 0.000 0.424 10 E N 3.903 124.239 120.200 0.227 0.000 2.278 10 E HA 0.415 4.764 4.350 -0.001 0.000 0.272 10 E C -0.661 175.900 176.600 -0.064 0.000 0.890 10 E CA -0.737 55.668 56.400 0.008 0.000 0.770 10 E CB 1.492 31.082 29.700 -0.183 0.000 1.212 10 E HN 0.723 nan 8.360 nan 0.000 0.415 11 N N 1.983 120.656 118.700 -0.046 0.000 2.738 11 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 11 N C 0.521 176.024 175.510 -0.011 0.000 1.047 11 N CA 1.231 54.252 53.050 -0.049 0.000 0.707 11 N CB -1.129 37.291 38.487 -0.111 0.000 0.937 11 N HN 1.053 nan 8.380 nan 0.000 0.545 12 G N -1.031 107.786 108.800 0.029 0.000 2.143 12 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.248 12 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.248 12 G C -0.125 174.823 174.900 0.079 0.000 0.991 12 G CA 0.987 46.114 45.100 0.044 0.000 0.689 12 G HN 0.598 nan 8.290 nan 0.000 0.522 13 K N -0.980 119.502 120.400 0.136 0.000 2.502 13 K HA 0.693 5.012 4.320 -0.001 0.000 0.257 13 K C -1.085 175.747 176.600 0.387 0.000 0.938 13 K CA -0.919 55.513 56.287 0.242 0.000 0.819 13 K CB 3.354 36.030 32.500 0.294 0.000 1.333 13 K HN 0.341 nan 8.250 nan 0.000 0.434 14 V N 3.582 123.668 119.914 0.287 0.000 2.495 14 V HA 0.371 4.491 4.120 -0.001 0.000 0.298 14 V C -1.134 174.977 176.094 0.028 0.000 1.031 14 V CA -1.030 61.396 62.300 0.210 0.000 0.871 14 V CB 1.452 33.361 31.823 0.144 0.000 0.988 14 V HN 0.637 nan 8.190 nan 0.000 0.432 15 L N 8.081 129.173 121.223 -0.219 0.000 2.369 15 L HA 0.502 4.841 4.340 -0.001 0.000 0.279 15 L C -0.714 176.004 176.870 -0.254 0.000 1.108 15 L CA 0.716 55.221 54.840 -0.557 0.000 0.852 15 L CB 0.164 41.663 42.059 -0.933 0.000 1.169 15 L HN 0.606 nan 8.230 nan 0.000 0.452 16 L N 6.021 127.118 121.223 -0.210 0.000 2.381 16 L HA 0.714 5.053 4.340 -0.001 0.000 0.268 16 L C -0.403 176.454 176.870 -0.021 0.000 0.997 16 L CA -1.164 53.628 54.840 -0.079 0.000 0.818 16 L CB 1.974 44.034 42.059 0.001 0.000 1.310 16 L HN 0.438 nan 8.230 nan 0.000 0.416 17 V N -0.931 118.965 119.914 -0.030 0.000 3.093 17 V HA 0.540 4.659 4.120 -0.001 0.000 0.320 17 V C -0.268 175.811 176.094 -0.024 0.000 1.093 17 V CA -1.137 61.139 62.300 -0.041 0.000 1.016 17 V CB 1.622 33.355 31.823 -0.151 0.000 1.096 17 V HN 0.653 nan 8.190 nan 0.000 0.452 18 K N 1.621 121.953 120.400 -0.114 0.000 2.258 18 K HA 0.268 4.587 4.320 -0.001 0.000 0.284 18 K C -0.070 176.462 176.600 -0.115 0.000 1.051 18 K CA -0.493 55.652 56.287 -0.237 0.000 0.923 18 K CB 0.238 32.583 32.500 -0.259 0.000 1.046 18 K HN 0.873 nan 8.250 nan 0.000 0.474 19 H N 3.855 122.825 119.070 -0.167 0.000 3.070 19 H HA -0.053 4.503 4.556 -0.001 0.000 0.313 19 H C 0.415 175.701 175.328 -0.070 0.000 0.997 19 H CA 1.148 57.130 56.048 -0.109 0.000 1.438 19 H CB 0.616 30.327 29.762 -0.084 0.000 1.455 19 H HN 0.566 nan 8.280 nan 0.000 0.575 20 K N 3.976 124.337 120.400 -0.065 0.000 2.044 20 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 20 K C 2.170 178.888 176.600 0.196 0.000 1.049 20 K CA 1.486 57.794 56.287 0.035 0.000 0.927 20 K CB 0.277 32.747 32.500 -0.051 0.000 0.713 20 K HN 0.490 nan 8.250 nan 0.000 0.443 21 R N 0.057 120.855 120.500 0.497 0.000 2.146 21 R HA 0.166 4.505 4.340 -0.001 0.000 0.206 21 R C 2.093 178.471 176.300 0.131 0.000 1.049 21 R CA 0.579 56.835 56.100 0.260 0.000 1.029 21 R CB 0.173 30.602 30.300 0.214 0.000 0.949 21 R HN 0.189 nan 8.270 nan 0.000 0.471 22 L N -0.891 120.315 121.223 -0.028 0.000 2.529 22 L HA 0.173 4.512 4.340 -0.001 0.000 0.223 22 L C 1.558 178.396 176.870 -0.054 0.000 1.113 22 L CA 0.659 55.400 54.840 -0.165 0.000 0.861 22 L CB 0.090 41.876 42.059 -0.455 0.000 1.012 22 L HN 0.384 nan 8.230 nan 0.000 0.461 23 G N 0.445 109.252 108.800 0.011 0.000 2.609 23 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.235 23 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.235 23 G C 0.642 175.444 174.900 -0.163 0.000 1.177 23 G CA 0.432 45.488 45.100 -0.073 0.000 0.707 23 G HN 0.282 nan 8.290 nan 0.000 0.513 24 V N -0.714 119.152 119.914 -0.078 0.000 2.928 24 V HA 0.406 4.525 4.120 -0.001 0.000 0.307 24 V C 0.799 176.848 176.094 -0.075 0.000 1.105 24 V CA -0.668 61.599 62.300 -0.054 0.000 1.223 24 V CB 0.023 31.887 31.823 0.068 0.000 0.930 24 V HN 0.448 nan 8.190 nan 0.000 0.499 25 Y N 4.173 124.491 120.300 0.029 0.000 2.442 25 Y HA 0.568 5.117 4.550 -0.001 0.000 0.330 25 Y C 0.535 176.405 175.900 -0.051 0.000 1.129 25 Y CA 0.560 58.650 58.100 -0.017 0.000 1.365 25 Y CB 0.794 39.233 38.460 -0.034 0.000 1.233 25 Y HN 0.768 nan 8.280 nan 0.000 0.529 26 I N 2.432 123.021 120.570 0.031 0.000 3.191 26 I HA 0.379 4.549 4.170 -0.001 0.000 0.313 26 I C -1.311 174.709 176.117 -0.162 0.000 1.193 26 I CA -1.420 59.776 61.300 -0.174 0.000 0.968 26 I CB 1.831 39.705 38.000 -0.209 0.000 1.262 26 I HN 0.428 nan 8.210 nan 0.000 0.456 27 Y N 2.354 122.652 120.300 -0.004 0.000 2.304 27 Y HA 0.510 5.060 4.550 -0.001 0.000 0.327 27 Y C -2.385 173.439 175.900 -0.127 0.000 1.209 27 Y CA -3.347 54.732 58.100 -0.035 0.000 1.299 27 Y CB -1.051 37.430 38.460 0.035 0.000 1.249 27 Y HN 0.243 nan 8.280 nan 0.000 0.519 28 P HA 0.357 nan 4.420 nan 0.000 0.268 28 P C 0.052 177.321 177.300 -0.051 0.000 1.205 28 P CA 0.376 63.306 63.100 -0.283 0.000 0.771 28 P CB 0.882 31.989 31.700 -0.989 0.000 0.858 29 G N 0.246 109.012 108.800 -0.057 0.000 2.441 29 G HA2 0.629 4.588 3.960 -0.001 0.000 0.294 29 G HA3 0.629 4.588 3.960 -0.001 0.000 0.294 29 G C -1.302 173.577 174.900 -0.036 0.000 1.393 29 G CA -0.100 45.003 45.100 0.005 0.000 0.796 29 G HN 0.731 nan 8.290 nan 0.000 0.494 30 G N -1.770 107.011 108.800 -0.032 0.000 2.441 30 G HA2 0.554 4.514 3.960 -0.001 0.000 0.294 30 G HA3 0.554 4.514 3.960 -0.001 0.000 0.294 30 G C -1.662 173.211 174.900 -0.044 0.000 1.393 30 G CA -0.821 44.269 45.100 -0.016 0.000 0.796 30 G HN 0.787 nan 8.290 nan 0.000 0.494 31 H N -1.346 117.688 119.070 -0.060 0.000 2.615 31 H HA 0.450 5.005 4.556 -0.001 0.000 0.363 31 H C 0.399 175.719 175.328 -0.013 0.000 1.148 31 H CA 0.182 56.200 56.048 -0.049 0.000 1.401 31 H CB 1.467 31.204 29.762 -0.042 0.000 1.461 31 H HN 0.258 nan 8.280 nan 0.000 0.588 32 V N 3.132 123.112 119.914 0.109 0.000 2.406 32 V HA 0.092 4.211 4.120 -0.001 0.000 0.272 32 V C 0.578 176.716 176.094 0.073 0.000 1.043 32 V CA -0.533 61.809 62.300 0.070 0.000 0.915 32 V CB 0.710 32.568 31.823 0.058 0.000 0.988 32 V HN 0.762 nan 8.190 nan 0.000 0.466 33 E N 3.567 123.781 120.200 0.024 0.000 2.391 33 E HA 0.087 4.436 4.350 -0.001 0.000 0.255 33 E C 1.148 177.728 176.600 -0.033 0.000 1.187 33 E CA -0.258 56.144 56.400 0.004 0.000 0.941 33 E CB 0.468 30.097 29.700 -0.117 0.000 1.010 33 E HN 0.864 nan 8.360 nan 0.000 0.458 34 H N 1.856 120.937 119.070 0.017 0.000 2.255 34 H HA -0.250 4.306 4.556 -0.001 0.000 0.290 34 H C 1.147 176.482 175.328 0.013 0.000 1.087 34 H CA 2.304 58.359 56.048 0.013 0.000 1.213 34 H CB -0.781 28.984 29.762 0.006 0.000 1.349 34 H HN 0.450 nan 8.280 nan 0.000 0.487 35 N N 1.980 120.508 118.700 -0.287 0.000 2.073 35 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 35 N C 0.628 176.079 175.510 -0.098 0.000 1.075 35 N CA 0.898 53.862 53.050 -0.144 0.000 0.866 35 N CB -1.007 37.370 38.487 -0.184 0.000 1.051 35 N HN 0.764 nan 8.380 nan 0.000 0.437 36 E N 0.722 120.847 120.200 -0.126 0.000 3.014 36 E HA -0.171 4.179 4.350 -0.001 0.000 0.293 36 E C -0.331 176.250 176.600 -0.031 0.000 0.949 36 E CA 0.535 56.892 56.400 -0.072 0.000 0.993 36 E CB -0.241 29.413 29.700 -0.077 0.000 1.019 36 E HN 0.533 nan 8.360 nan 0.000 0.480 37 T N -0.201 114.341 114.554 -0.019 0.000 2.899 37 T HA 0.254 4.603 4.350 -0.001 0.000 0.284 37 T C -1.853 172.856 174.700 0.015 0.000 1.004 37 T CA -1.693 60.409 62.100 0.004 0.000 1.043 37 T CB 1.422 70.289 68.868 -0.002 0.000 1.013 37 T HN 0.263 nan 8.240 nan 0.000 0.518 38 P HA -0.067 nan 4.420 nan 0.000 0.217 38 P C 1.619 178.937 177.300 0.031 0.000 1.148 38 P CA 0.695 63.857 63.100 0.103 0.000 0.828 38 P CB -0.070 31.758 31.700 0.214 0.000 0.783 39 I N -0.268 120.267 120.570 -0.057 0.000 2.226 39 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 39 I C 2.020 178.059 176.117 -0.131 0.000 1.100 39 I CA 1.762 62.940 61.300 -0.204 0.000 1.374 39 I CB -1.404 36.483 38.000 -0.187 0.000 1.057 39 I HN 0.143 nan 8.210 nan 0.000 0.413 40 E N 1.069 121.226 120.200 -0.071 0.000 2.072 40 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 40 E C 2.383 178.964 176.600 -0.030 0.000 0.985 40 E CA 1.230 57.599 56.400 -0.052 0.000 0.801 40 E CB -0.137 29.538 29.700 -0.043 0.000 0.750 40 E HN 0.466 nan 8.360 nan 0.000 0.452 41 A N 1.092 123.903 122.820 -0.013 0.000 1.883 41 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 41 A C 2.456 180.058 177.584 0.030 0.000 1.186 41 A CA 1.481 53.525 52.037 0.012 0.000 0.624 41 A CB -0.912 18.106 19.000 0.030 0.000 0.822 41 A HN 0.221 nan 8.150 nan 0.000 0.444 42 V N -0.202 119.728 119.914 0.027 0.000 2.427 42 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 42 V C 2.347 178.482 176.094 0.068 0.000 1.051 42 V CA 2.623 64.962 62.300 0.065 0.000 1.048 42 V CB -0.551 31.306 31.823 0.057 0.000 0.666 42 V HN 0.625 nan 8.190 nan 0.000 0.456 43 K N -0.326 120.070 120.400 -0.006 0.000 2.002 43 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 43 K C 2.407 179.038 176.600 0.051 0.000 1.048 43 K CA 1.969 58.251 56.287 -0.008 0.000 0.930 43 K CB -0.364 32.105 32.500 -0.051 0.000 0.714 43 K HN 0.387 nan 8.250 nan 0.000 0.438 44 R N 1.188 121.708 120.500 0.032 0.000 2.083 44 R HA -0.171 4.169 4.340 -0.001 0.000 0.237 44 R C 1.957 178.293 176.300 0.060 0.000 1.137 44 R CA 1.621 57.743 56.100 0.036 0.000 0.951 44 R CB -0.003 30.306 30.300 0.014 0.000 0.851 44 R HN 0.142 nan 8.270 nan 0.000 0.434 45 E N -0.103 120.138 120.200 0.068 0.000 2.077 45 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 45 E C 1.781 178.425 176.600 0.073 0.000 0.989 45 E CA 1.126 57.559 56.400 0.056 0.000 0.800 45 E CB -0.325 29.402 29.700 0.046 0.000 0.746 45 E HN 0.377 nan 8.360 nan 0.000 0.452 46 F N 1.729 121.670 119.950 -0.015 0.000 2.186 46 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 46 F C 2.491 178.281 175.800 -0.017 0.000 1.090 46 F CA 1.431 59.421 58.000 -0.016 0.000 1.307 46 F CB 0.252 39.244 39.000 -0.014 0.000 1.019 46 F HN 0.018 nan 8.300 nan 0.000 0.489 47 E N 0.360 120.719 120.200 0.265 0.000 2.072 47 E HA -0.251 4.098 4.350 -0.001 0.000 0.190 47 E C 2.132 178.778 176.600 0.076 0.000 0.982 47 E CA 1.270 57.771 56.400 0.168 0.000 0.803 47 E CB -0.233 29.530 29.700 0.105 0.000 0.755 47 E HN 0.694 nan 8.360 nan 0.000 0.453 48 E N 0.303 120.530 120.200 0.045 0.000 2.204 48 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 48 E C 1.431 178.018 176.600 -0.022 0.000 0.989 48 E CA 1.127 57.533 56.400 0.011 0.000 0.824 48 E CB -0.048 29.656 29.700 0.006 0.000 0.756 48 E HN 0.340 nan 8.360 nan 0.000 0.477 49 E N 0.262 120.427 120.200 -0.058 0.000 2.276 49 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 49 E C 1.661 178.180 176.600 -0.134 0.000 0.983 49 E CA 1.398 57.729 56.400 -0.116 0.000 0.861 49 E CB 0.517 30.106 29.700 -0.184 0.000 0.817 49 E HN 0.484 nan 8.360 nan 0.000 0.485 50 T N -4.394 110.088 114.554 -0.120 0.000 2.966 50 T HA 0.359 4.708 4.350 -0.001 0.000 0.254 50 T C 1.545 176.253 174.700 0.013 0.000 0.961 50 T CA 0.515 62.558 62.100 -0.096 0.000 0.915 50 T CB 1.093 69.838 68.868 -0.206 0.000 1.186 50 T HN 0.226 nan 8.240 nan 0.000 0.505 51 G N 1.851 110.687 108.800 0.060 0.000 2.258 51 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.233 51 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.233 51 G C -0.005 174.970 174.900 0.125 0.000 1.006 51 G CA -0.043 45.105 45.100 0.080 0.000 0.620 51 G HN 0.580 nan 8.290 nan 0.000 0.511 52 I N 1.920 122.610 120.570 0.200 0.000 2.474 52 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 52 I C 0.785 177.008 176.117 0.176 0.000 1.048 52 I CA -0.668 60.764 61.300 0.221 0.000 1.383 52 I CB 1.190 39.394 38.000 0.340 0.000 1.412 52 I HN -0.089 nan 8.210 nan 0.000 0.531 53 V N 6.833 126.786 119.914 0.065 0.000 2.394 53 V HA 0.450 4.570 4.120 -0.001 0.000 0.282 53 V C 0.303 176.335 176.094 -0.103 0.000 1.031 53 V CA -0.511 61.789 62.300 -0.001 0.000 0.881 53 V CB 1.805 33.629 31.823 0.001 0.000 0.982 53 V HN 0.636 nan 8.190 nan 0.000 0.451 54 V N 2.206 121.993 119.914 -0.212 0.000 3.113 54 V HA 0.915 5.035 4.120 -0.001 0.000 0.316 54 V C -0.908 175.056 176.094 -0.217 0.000 1.125 54 V CA -0.903 61.211 62.300 -0.310 0.000 1.026 54 V CB 2.281 33.692 31.823 -0.687 0.000 1.080 54 V HN 0.771 nan 8.190 nan 0.000 0.444 55 E N 1.807 121.890 120.200 -0.195 0.000 2.218 55 E HA 0.677 5.026 4.350 -0.001 0.000 0.263 55 E C -3.021 173.479 176.600 -0.166 0.000 0.879 55 E CA -2.311 53.996 56.400 -0.155 0.000 0.762 55 E CB 2.360 31.995 29.700 -0.107 0.000 1.166 55 E HN 0.659 nan 8.360 nan 0.000 0.415 56 P HA 0.317 nan 4.420 nan 0.000 0.275 56 P C -0.686 176.537 177.300 -0.129 0.000 1.227 56 P CA -0.182 62.787 63.100 -0.218 0.000 0.781 56 P CB 0.502 31.903 31.700 -0.497 0.000 0.906 57 I N -1.024 119.524 120.570 -0.037 0.000 2.969 57 I HA 0.978 5.147 4.170 -0.001 0.000 0.307 57 I C -0.181 175.971 176.117 0.059 0.000 1.149 57 I CA -0.918 60.379 61.300 -0.005 0.000 1.008 57 I CB 2.454 40.450 38.000 -0.007 0.000 1.232 57 I HN 0.560 nan 8.210 nan 0.000 0.435 58 G N 2.290 111.117 108.800 0.045 0.000 2.315 58 G HA2 0.294 4.253 3.960 -0.001 0.000 0.294 58 G HA3 0.294 4.253 3.960 -0.001 0.000 0.294 58 G C -2.041 172.893 174.900 0.057 0.000 1.300 58 G CA -0.898 44.252 45.100 0.083 0.000 0.843 58 G HN 0.723 nan 8.290 nan 0.000 0.527 59 F N 2.138 122.065 119.950 -0.038 0.000 2.471 59 F HA 0.601 5.128 4.527 -0.001 0.000 0.353 59 F C 0.816 176.549 175.800 -0.111 0.000 1.113 59 F CA 0.733 58.676 58.000 -0.095 0.000 1.262 59 F CB 1.130 40.044 39.000 -0.144 0.000 1.146 59 F HN 0.724 nan 8.300 nan 0.000 0.578 60 T N 2.285 116.053 114.554 -1.309 0.000 2.956 60 T HA 0.297 4.647 4.350 -0.001 0.000 0.312 60 T C 0.106 174.055 174.700 -1.252 0.000 1.151 60 T CA -0.573 60.955 62.100 -0.953 0.000 1.024 60 T CB 0.820 69.459 68.868 -0.382 0.000 1.140 60 T HN 0.570 nan 8.240 nan 0.000 0.473 61 Y N 1.511 121.433 120.300 -0.631 0.000 2.263 61 Y HA 0.333 4.882 4.550 -0.001 0.000 0.292 61 Y C 2.282 178.076 175.900 -0.175 0.000 1.130 61 Y CA 1.212 59.144 58.100 -0.279 0.000 1.179 61 Y CB 0.061 38.498 38.460 -0.038 0.000 0.998 61 Y HN 1.154 nan 8.280 nan 0.000 0.532 62 G N 0.009 108.801 108.800 -0.014 0.000 2.157 62 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.118 62 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.118 62 G C -0.211 174.693 174.900 0.007 0.000 1.032 62 G CA -0.524 44.564 45.100 -0.020 0.000 0.697 62 G HN 0.147 nan 8.290 nan 0.000 0.495 63 I N 1.111 121.695 120.570 0.022 0.000 2.471 63 I HA 0.635 4.804 4.170 -0.001 0.000 0.286 63 I C 0.554 176.672 176.117 0.002 0.000 1.079 63 I CA -0.018 61.291 61.300 0.015 0.000 1.398 63 I CB 1.127 39.139 38.000 0.021 0.000 1.403 63 I HN 0.300 nan 8.210 nan 0.000 0.530 64 I N 6.310 126.879 120.570 -0.002 0.000 2.800 64 I HA 0.332 4.501 4.170 -0.001 0.000 0.294 64 I C -2.148 173.967 176.117 -0.005 0.000 1.538 64 I CA -0.247 61.050 61.300 -0.005 0.000 1.010 64 I CB 2.235 40.228 38.000 -0.011 0.000 1.381 64 I HN 0.829 nan 8.210 nan 0.000 0.462 65 D N 3.158 123.555 120.400 -0.005 0.000 3.235 65 D HA 0.149 4.788 4.640 -0.001 0.000 0.360 65 D C -0.482 175.815 176.300 -0.005 0.000 1.465 65 D CA -0.460 53.538 54.000 -0.005 0.000 0.874 65 D CB 0.321 41.119 40.800 -0.004 0.000 1.465 65 D HN 0.381 nan 8.370 nan 0.000 0.533 66 E N -0.757 119.441 120.200 -0.004 0.000 2.516 66 E HA 0.134 4.483 4.350 -0.001 0.000 0.199 66 E C 0.454 177.052 176.600 -0.004 0.000 1.069 66 E CA 0.694 57.091 56.400 -0.004 0.000 0.876 66 E CB -0.236 29.462 29.700 -0.003 0.000 0.843 66 E HN 0.322 nan 8.360 nan 0.000 0.530 67 N N -0.848 117.850 118.700 -0.003 0.000 2.168 67 N HA 0.299 5.039 4.740 -0.001 0.000 0.216 67 N C -0.249 175.260 175.510 -0.001 0.000 1.259 67 N CA 0.492 53.541 53.050 -0.002 0.000 0.902 67 N CB 1.459 39.945 38.487 -0.001 0.000 1.079 67 N HN 0.062 nan 8.380 nan 0.000 0.507 68 A N 0.185 123.004 122.820 -0.002 0.000 2.597 68 A HA 0.595 4.915 4.320 -0.001 0.000 0.292 68 A C -1.813 175.769 177.584 -0.002 0.000 1.057 68 A CA -0.523 51.514 52.037 -0.000 0.000 0.674 68 A CB 1.582 20.584 19.000 0.003 0.000 1.278 68 A HN -0.107 nan 8.150 nan 0.000 0.416 69 V N 0.632 120.544 119.914 -0.003 0.000 2.686 69 V HA 0.604 4.723 4.120 -0.001 0.000 0.306 69 V C -0.243 175.849 176.094 -0.003 0.000 1.065 69 V CA -0.414 61.882 62.300 -0.007 0.000 0.894 69 V CB 1.583 33.398 31.823 -0.014 0.000 1.004 69 V HN 1.066 nan 8.190 nan 0.000 0.424 70 E N 5.392 125.589 120.200 -0.005 0.000 2.360 70 E HA 0.326 4.675 4.350 -0.001 0.000 0.269 70 E C -0.665 175.928 176.600 -0.012 0.000 1.022 70 E CA -0.625 55.776 56.400 0.001 0.000 0.887 70 E CB 0.616 30.315 29.700 -0.001 0.000 0.990 70 E HN 0.525 nan 8.360 nan 0.000 0.426 71 R N 4.608 125.114 120.500 0.009 0.000 2.474 71 R HA 0.372 4.711 4.340 -0.001 0.000 0.295 71 R C -2.199 174.120 176.300 0.032 0.000 0.980 71 R CA -2.667 53.440 56.100 0.012 0.000 0.934 71 R CB 0.598 30.920 30.300 0.037 0.000 1.101 71 R HN 0.566 nan 8.270 nan 0.000 0.469 72 P HA -0.032 nan 4.420 nan 0.000 0.265 72 P C -0.201 177.213 177.300 0.190 0.000 1.187 72 P CA -0.008 63.129 63.100 0.062 0.000 0.766 72 P CB 0.564 32.292 31.700 0.046 0.000 0.820 73 M N 3.622 123.304 119.600 0.138 0.000 2.245 73 M HA 0.210 4.690 4.480 -0.001 0.000 0.344 73 M C -1.968 174.390 176.300 0.096 0.000 1.170 73 M CA -1.650 53.729 55.300 0.131 0.000 1.135 73 M CB -0.604 32.084 32.600 0.146 0.000 1.574 73 M HN 0.216 nan 8.290 nan 0.000 0.452 74 P HA 0.086 nan 4.420 nan 0.000 0.274 74 P C 0.715 177.919 177.300 -0.160 0.000 1.237 74 P CA -0.508 62.363 63.100 -0.382 0.000 0.793 74 P CB 0.585 31.931 31.700 -0.590 0.000 0.977 75 L N 2.772 123.905 121.223 -0.149 0.000 2.093 75 L HA 0.103 4.442 4.340 -0.001 0.000 0.208 75 L C 0.417 177.228 176.870 -0.098 0.000 1.085 75 L CA 1.823 56.616 54.840 -0.078 0.000 0.755 75 L CB -0.043 41.978 42.059 -0.063 0.000 0.904 75 L HN 0.224 nan 8.230 nan 0.000 0.435 76 V N -1.107 118.712 119.914 -0.157 0.000 3.236 76 V HA 0.355 4.474 4.120 -0.001 0.000 0.287 76 V C -1.606 174.363 176.094 -0.208 0.000 1.491 76 V CA -0.866 61.349 62.300 -0.142 0.000 1.037 76 V CB 2.220 33.985 31.823 -0.097 0.000 1.160 76 V HN -0.041 nan 8.190 nan 0.000 0.453 77 I N 5.263 125.709 120.570 -0.208 0.000 2.439 77 I HA 0.507 4.676 4.170 -0.001 0.000 0.285 77 I C -0.921 175.010 176.117 -0.309 0.000 1.021 77 I CA -0.471 60.638 61.300 -0.319 0.000 1.091 77 I CB 1.695 39.476 38.000 -0.365 0.000 1.242 77 I HN 0.339 nan 8.210 nan 0.000 0.439 78 L N 5.888 126.941 121.223 -0.284 0.000 2.341 78 L HA 0.461 4.800 4.340 -0.001 0.000 0.278 78 L C -0.021 176.736 176.870 -0.188 0.000 1.005 78 L CA -0.547 54.189 54.840 -0.173 0.000 0.818 78 L CB 2.138 44.180 42.059 -0.028 0.000 1.259 78 L HN 0.583 nan 8.230 nan 0.000 0.418 79 E N 3.248 123.375 120.200 -0.122 0.000 2.046 79 E HA 0.203 4.553 4.350 -0.001 0.000 0.279 79 E C -0.966 175.661 176.600 0.045 0.000 0.989 79 E CA -0.375 56.018 56.400 -0.012 0.000 0.798 79 E CB 0.732 30.470 29.700 0.063 0.000 1.086 79 E HN 0.494 nan 8.360 nan 0.000 0.399 80 E N 2.286 122.547 120.200 0.102 0.000 2.216 80 E HA 0.287 4.637 4.350 -0.001 0.000 0.279 80 E C -0.880 175.754 176.600 0.056 0.000 0.997 80 E CA -0.792 55.672 56.400 0.107 0.000 0.817 80 E CB 2.186 32.037 29.700 0.253 0.000 1.096 80 E HN 0.162 nan 8.360 nan 0.000 0.393 81 V N 3.746 123.655 119.914 -0.008 0.000 2.350 81 V HA 0.152 4.271 4.120 -0.001 0.000 0.276 81 V C -0.376 175.646 176.094 -0.121 0.000 1.028 81 V CA -0.679 61.590 62.300 -0.052 0.000 0.860 81 V CB 1.296 33.088 31.823 -0.051 0.000 0.990 81 V HN 0.452 nan 8.190 nan 0.000 0.453 82 V N 6.009 125.806 119.914 -0.195 0.000 2.293 82 V HA 0.326 4.446 4.120 -0.001 0.000 0.275 82 V C 0.268 176.060 176.094 -0.505 0.000 1.021 82 V CA -0.906 61.178 62.300 -0.360 0.000 0.815 82 V CB 1.124 32.642 31.823 -0.507 0.000 1.025 82 V HN 0.768 nan 8.190 nan 0.000 0.448 83 K N 4.864 125.032 120.400 -0.387 0.000 2.316 83 K HA 0.465 4.784 4.320 -0.001 0.000 0.289 83 K C -1.069 175.334 176.600 -0.328 0.000 1.070 83 K CA 0.046 56.158 56.287 -0.292 0.000 0.928 83 K CB 0.585 32.987 32.500 -0.163 0.000 1.039 83 K HN 0.586 nan 8.250 nan 0.000 0.480 84 Y N 2.535 122.741 120.300 -0.158 0.000 2.509 84 Y HA 0.177 4.726 4.550 -0.002 0.000 0.341 84 Y C -1.531 174.313 175.900 -0.093 0.000 1.038 84 Y CA -2.632 55.380 58.100 -0.146 0.000 1.089 84 Y CB 1.716 40.044 38.460 -0.219 0.000 1.241 84 Y HN 0.510 nan 8.280 nan 0.000 0.468 85 P HA -0.220 nan 4.420 nan 0.000 0.215 85 P C 1.041 178.367 177.300 0.044 0.000 1.153 85 P CA 1.616 64.745 63.100 0.049 0.000 0.853 85 P CB 0.294 32.013 31.700 0.030 0.000 0.788 86 E N 0.565 120.793 120.200 0.046 0.000 2.489 86 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 86 E C 0.213 176.857 176.600 0.073 0.000 1.057 86 E CA 0.531 56.957 56.400 0.043 0.000 0.866 86 E CB -0.220 29.494 29.700 0.022 0.000 0.916 86 E HN 0.456 nan 8.360 nan 0.000 0.500 87 E N -1.661 118.591 120.200 0.087 0.000 1.905 87 E HA 0.202 4.552 4.350 -0.001 0.000 0.237 87 E C -1.332 175.307 176.600 0.065 0.000 1.712 87 E CA -0.870 55.593 56.400 0.105 0.000 1.018 87 E CB -0.099 29.715 29.700 0.190 0.000 1.475 87 E HN -0.102 nan 8.360 nan 0.000 0.545 88 T N 0.456 115.076 114.554 0.109 0.000 3.031 88 T HA 0.400 4.749 4.350 -0.001 0.000 0.305 88 T C -1.426 173.403 174.700 0.215 0.000 0.985 88 T CA -0.549 61.576 62.100 0.042 0.000 1.008 88 T CB 0.592 69.468 68.868 0.013 0.000 1.005 88 T HN 0.393 nan 8.240 nan 0.000 0.444 89 H N 2.113 121.190 119.070 0.010 0.000 2.502 89 H HA 0.581 5.136 4.556 -0.001 0.000 0.338 89 H C -0.313 174.985 175.328 -0.049 0.000 1.155 89 H CA -1.330 54.732 56.048 0.023 0.000 1.237 89 H CB 1.437 31.231 29.762 0.053 0.000 1.534 89 H HN 0.246 nan 8.280 nan 0.000 0.523 90 I N 2.204 122.891 120.570 0.195 0.000 2.406 90 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 90 I C -0.235 176.075 176.117 0.322 0.000 0.999 90 I CA -0.287 61.114 61.300 0.169 0.000 1.124 90 I CB 1.074 39.170 38.000 0.160 0.000 1.289 90 I HN 0.635 nan 8.210 nan 0.000 0.441 91 H N 5.590 124.759 119.070 0.166 0.000 2.539 91 H HA 0.293 4.849 4.556 -0.001 0.000 0.332 91 H C -1.138 174.279 175.328 0.149 0.000 1.031 91 H CA -0.599 55.530 56.048 0.134 0.000 1.206 91 H CB 2.217 32.039 29.762 0.100 0.000 1.446 91 H HN 0.394 nan 8.280 nan 0.000 0.496 92 F N 3.750 123.769 119.950 0.115 0.000 2.375 92 F HA 0.087 4.613 4.527 -0.001 0.000 0.362 92 F C -0.054 175.756 175.800 0.017 0.000 1.129 92 F CA -0.653 57.383 58.000 0.060 0.000 1.154 92 F CB 0.380 39.403 39.000 0.039 0.000 1.205 92 F HN 0.486 nan 8.300 nan 0.000 0.513 93 D N 7.006 127.316 120.400 -0.151 0.000 2.428 93 D HA 0.198 4.838 4.640 -0.001 0.000 0.221 93 D C -0.537 175.633 176.300 -0.218 0.000 1.123 93 D CA -0.162 53.766 54.000 -0.119 0.000 0.869 93 D CB 0.581 41.363 40.800 -0.030 0.000 1.032 93 D HN 0.497 nan 8.370 nan 0.000 0.506 94 L N 5.329 126.464 121.223 -0.147 0.000 2.363 94 L HA 0.305 4.644 4.340 -0.001 0.000 0.286 94 L C 0.358 177.029 176.870 -0.332 0.000 1.106 94 L CA -0.271 54.410 54.840 -0.264 0.000 0.859 94 L CB 0.357 42.330 42.059 -0.143 0.000 1.223 94 L HN 0.248 nan 8.230 nan 0.000 0.446 95 I N 3.740 124.073 120.570 -0.396 0.000 2.297 95 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 95 I C -0.435 175.469 176.117 -0.356 0.000 1.033 95 I CA -0.370 60.720 61.300 -0.351 0.000 1.253 95 I CB 0.344 38.117 38.000 -0.380 0.000 1.396 95 I HN 0.390 nan 8.210 nan 0.000 0.476 96 Y N 5.470 125.704 120.300 -0.110 0.000 2.419 96 Y HA 0.419 4.968 4.550 -0.001 0.000 0.328 96 Y C -0.013 175.852 175.900 -0.059 0.000 1.162 96 Y CA -0.977 57.083 58.100 -0.067 0.000 1.174 96 Y CB 1.442 39.875 38.460 -0.046 0.000 1.228 96 Y HN 0.354 nan 8.280 nan 0.000 0.473 97 L N 3.682 124.997 121.223 0.154 0.000 2.349 97 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 97 L C -0.446 176.463 176.870 0.065 0.000 1.115 97 L CA -0.315 54.576 54.840 0.085 0.000 0.820 97 L CB 0.754 42.856 42.059 0.072 0.000 1.135 97 L HN 0.483 nan 8.230 nan 0.000 0.445 98 V N 1.856 121.781 119.914 0.018 0.000 3.007 98 V HA 0.756 4.875 4.120 -0.001 0.000 0.311 98 V C -0.928 175.123 176.094 -0.072 0.000 1.120 98 V CA -1.049 61.209 62.300 -0.071 0.000 0.980 98 V CB 1.893 33.592 31.823 -0.208 0.000 1.033 98 V HN 0.802 nan 8.190 nan 0.000 0.429 99 K N 2.265 122.608 120.400 -0.095 0.000 2.208 99 K HA 0.647 4.966 4.320 -0.001 0.000 0.247 99 K C -0.496 176.046 176.600 -0.098 0.000 0.953 99 K CA -0.939 55.313 56.287 -0.058 0.000 0.837 99 K CB 2.537 35.018 32.500 -0.032 0.000 1.131 99 K HN 0.813 nan 8.250 nan 0.000 0.431 100 R N 1.942 122.420 120.500 -0.036 0.000 2.347 100 R HA 0.107 4.447 4.340 -0.001 0.000 0.304 100 R C -0.021 176.265 176.300 -0.022 0.000 1.072 100 R CA -0.111 55.974 56.100 -0.025 0.000 0.980 100 R CB 0.741 31.086 30.300 0.076 0.000 0.986 100 R HN 0.727 nan 8.270 nan 0.000 0.448 101 V N 0.890 120.783 119.914 -0.035 0.000 3.111 101 V HA 0.550 4.669 4.120 -0.001 0.000 0.343 101 V C 0.170 176.258 176.094 -0.009 0.000 1.417 101 V CA 0.302 62.587 62.300 -0.024 0.000 1.142 101 V CB 0.228 32.027 31.823 -0.041 0.000 1.114 101 V HN 0.951 nan 8.190 nan 0.000 0.520 102 G N -1.515 107.290 108.800 0.009 0.000 2.356 102 G HA2 0.572 4.531 3.960 -0.001 0.000 0.288 102 G HA3 0.572 4.531 3.960 -0.001 0.000 0.288 102 G C 0.033 174.960 174.900 0.045 0.000 1.302 102 G CA 0.197 45.310 45.100 0.022 0.000 0.887 102 G HN 2.031 nan 8.290 nan 0.000 0.521 103 G N -0.941 107.887 108.800 0.047 0.000 2.760 103 G HA2 0.382 4.341 3.960 -0.001 0.000 0.246 103 G HA3 0.382 4.341 3.960 -0.001 0.000 0.246 103 G C -1.151 173.796 174.900 0.079 0.000 1.359 103 G CA 0.397 45.535 45.100 0.064 0.000 0.861 103 G HN 1.370 nan 8.290 nan 0.000 0.541 104 D N -0.948 119.505 120.400 0.088 0.000 2.859 104 D HA 0.450 5.090 4.640 -0.001 0.000 0.223 104 D C -0.241 176.126 176.300 0.113 0.000 1.218 104 D CA -0.640 53.420 54.000 0.099 0.000 0.850 104 D CB 2.030 42.873 40.800 0.072 0.000 1.656 104 D HN 0.600 nan 8.370 nan 0.000 0.484 105 L N 2.372 123.683 121.223 0.146 0.000 2.615 105 L HA 0.026 4.365 4.340 -0.001 0.000 0.271 105 L C 0.989 177.908 176.870 0.082 0.000 1.183 105 L CA 0.877 55.797 54.840 0.134 0.000 0.933 105 L CB 0.033 42.214 42.059 0.203 0.000 1.199 105 L HN 0.288 nan 8.230 nan 0.000 0.487 106 K N 3.469 123.899 120.400 0.050 0.000 2.436 106 K HA 0.249 4.569 4.320 -0.001 0.000 0.198 106 K C 0.181 176.788 176.600 0.012 0.000 1.174 106 K CA 0.200 56.506 56.287 0.031 0.000 0.951 106 K CB 0.295 32.810 32.500 0.025 0.000 1.040 106 K HN 0.734 nan 8.250 nan 0.000 0.536 107 N N -0.398 118.296 118.700 -0.010 0.000 2.446 107 N HA 0.347 5.086 4.740 -0.001 0.000 0.272 107 N C -1.130 174.336 175.510 -0.073 0.000 1.127 107 N CA 0.406 53.437 53.050 -0.032 0.000 0.896 107 N CB 2.162 40.623 38.487 -0.044 0.000 1.658 107 N HN 0.160 nan 8.380 nan 0.000 0.483 108 G N 1.625 110.390 108.800 -0.058 0.000 2.479 108 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.686 108 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.686 108 G C -1.809 173.041 174.900 -0.084 0.000 1.295 108 G CA -0.874 44.171 45.100 -0.091 0.000 0.922 108 G HN 0.603 nan 8.290 nan 0.000 0.582 109 E N -0.946 119.187 120.200 -0.111 0.000 2.256 109 E HA 0.410 4.759 4.350 -0.001 0.000 0.268 109 E C -1.118 175.374 176.600 -0.179 0.000 0.877 109 E CA -0.642 55.706 56.400 -0.088 0.000 0.757 109 E CB 1.837 31.520 29.700 -0.027 0.000 1.183 109 E HN 0.499 nan 8.360 nan 0.000 0.418 110 W N 4.234 125.533 121.300 -0.002 0.000 2.605 110 W HA 0.148 4.807 4.660 -0.001 0.000 0.327 110 W C -0.285 176.213 176.519 -0.035 0.000 1.332 110 W CA -0.373 56.973 57.345 0.001 0.000 1.403 110 W CB 0.351 29.820 29.460 0.015 0.000 1.452 110 W HN 0.239 nan 8.180 nan 0.000 0.503 111 I N 4.347 124.978 120.570 0.102 0.000 2.304 111 I HA -0.001 4.168 4.170 -0.001 0.000 0.291 111 I C 0.475 176.631 176.117 0.065 0.000 1.018 111 I CA -0.823 60.482 61.300 0.009 0.000 1.260 111 I CB 0.513 38.441 38.000 -0.120 0.000 1.390 111 I HN 0.339 nan 8.210 nan 0.000 0.475 112 D N 5.945 126.374 120.400 0.048 0.000 2.434 112 D HA -0.025 4.614 4.640 -0.001 0.000 0.252 112 D C 1.367 177.682 176.300 0.026 0.000 1.185 112 D CA 0.029 54.056 54.000 0.045 0.000 0.886 112 D CB 1.607 42.422 40.800 0.025 0.000 1.148 112 D HN 0.457 nan 8.370 nan 0.000 0.483 113 V N 2.876 122.813 119.914 0.038 0.000 3.026 113 V HA -0.111 4.008 4.120 -0.001 0.000 0.265 113 V C 1.848 177.947 176.094 0.009 0.000 1.121 113 V CA 1.034 63.349 62.300 0.026 0.000 1.142 113 V CB -0.540 31.305 31.823 0.038 0.000 0.730 113 V HN 0.427 nan 8.190 nan 0.000 0.503 114 R N 0.213 120.716 120.500 0.005 0.000 2.299 114 R HA 0.139 4.479 4.340 -0.001 0.000 0.197 114 R C 1.682 177.978 176.300 -0.006 0.000 0.971 114 R CA 1.054 57.152 56.100 -0.003 0.000 1.030 114 R CB 0.039 30.336 30.300 -0.004 0.000 0.932 114 R HN 0.691 nan 8.270 nan 0.000 0.477 115 E N -0.411 119.785 120.200 -0.008 0.000 2.514 115 E HA 0.009 4.358 4.350 -0.001 0.000 0.215 115 E C 1.084 177.672 176.600 -0.020 0.000 0.946 115 E CA -0.203 56.188 56.400 -0.014 0.000 1.038 115 E CB 0.266 29.956 29.700 -0.018 0.000 1.069 115 E HN 0.022 nan 8.360 nan 0.000 0.503 116 I N 2.591 123.149 120.570 -0.019 0.000 2.367 116 I HA -0.276 3.893 4.170 -0.001 0.000 0.256 116 I C 1.075 177.183 176.117 -0.015 0.000 1.132 116 I CA 1.583 62.869 61.300 -0.022 0.000 1.397 116 I CB -0.095 37.900 38.000 -0.008 0.000 1.074 116 I HN 0.004 nan 8.210 nan 0.000 0.435 117 D N 0.170 120.564 120.400 -0.010 0.000 2.349 117 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 117 D C 1.239 177.536 176.300 -0.005 0.000 1.029 117 D CA 0.404 54.399 54.000 -0.007 0.000 0.879 117 D CB -0.072 40.724 40.800 -0.008 0.000 0.906 117 D HN 0.515 nan 8.370 nan 0.000 0.528 118 R N -0.031 120.466 120.500 -0.006 0.000 2.700 118 R HA 0.416 4.755 4.340 -0.001 0.000 0.399 118 R C -0.288 176.015 176.300 0.005 0.000 1.115 118 R CA -0.163 55.937 56.100 0.000 0.000 1.058 118 R CB -0.454 29.845 30.300 -0.001 0.000 1.389 118 R HN -0.097 nan 8.270 nan 0.000 0.582 119 I N 0.460 121.033 120.570 0.006 0.000 2.466 119 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 119 I C -0.409 175.752 176.117 0.074 0.000 1.026 119 I CA -1.082 60.230 61.300 0.020 0.000 1.078 119 I CB 2.542 40.505 38.000 -0.061 0.000 1.249 119 I HN 0.265 nan 8.210 nan 0.000 0.429 120 E N 5.616 125.903 120.200 0.144 0.000 2.159 120 E HA 0.141 4.490 4.350 -0.001 0.000 0.272 120 E C -0.508 176.214 176.600 0.203 0.000 1.138 120 E CA -0.101 56.381 56.400 0.136 0.000 0.915 120 E CB 0.562 30.321 29.700 0.099 0.000 1.028 120 E HN 0.650 nan 8.360 nan 0.000 0.423 121 T N 1.323 115.949 114.554 0.119 0.000 2.949 121 T HA 0.359 4.708 4.350 -0.001 0.000 0.287 121 T C -0.176 174.583 174.700 0.098 0.000 1.034 121 T CA -0.899 61.276 62.100 0.126 0.000 1.018 121 T CB 0.780 69.681 68.868 0.056 0.000 1.135 121 T HN 0.325 nan 8.240 nan 0.000 0.532 122 F N 2.389 122.301 119.950 -0.064 0.000 2.450 122 F HA 0.443 4.969 4.527 -0.001 0.000 0.339 122 F C -2.247 173.505 175.800 -0.080 0.000 1.146 122 F CA -2.044 55.909 58.000 -0.078 0.000 1.267 122 F CB 0.142 39.092 39.000 -0.084 0.000 1.178 122 F HN 0.366 nan 8.300 nan 0.000 0.585 123 P HA -0.052 nan 4.420 nan 0.000 0.263 123 P C -0.349 176.811 177.300 -0.234 0.000 1.175 123 P CA 0.904 63.717 63.100 -0.478 0.000 0.761 123 P CB 0.260 31.587 31.700 -0.623 0.000 0.794 124 N N -0.135 118.501 118.700 -0.107 0.000 2.900 124 N HA -0.182 4.557 4.740 -0.001 0.000 0.240 124 N C 1.005 176.556 175.510 0.069 0.000 0.953 124 N CA 0.914 53.960 53.050 -0.007 0.000 0.950 124 N CB -1.720 36.776 38.487 0.015 0.000 1.102 124 N HN 0.170 nan 8.380 nan 0.000 0.593 125 V N 1.367 121.297 119.914 0.027 0.000 2.332 125 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 125 V C 2.492 178.634 176.094 0.079 0.000 1.055 125 V CA 2.328 64.626 62.300 -0.005 0.000 1.038 125 V CB -0.319 31.379 31.823 -0.207 0.000 0.651 125 V HN 0.409 nan 8.190 nan 0.000 0.450 126 R N -0.030 120.492 120.500 0.037 0.000 2.096 126 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 126 R C 2.377 178.711 176.300 0.056 0.000 1.127 126 R CA 1.406 57.530 56.100 0.041 0.000 0.968 126 R CB -0.383 29.926 30.300 0.014 0.000 0.861 126 R HN 0.509 nan 8.270 nan 0.000 0.440 127 K N 0.404 120.837 120.400 0.054 0.000 2.057 127 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 127 K C 2.144 178.790 176.600 0.077 0.000 1.049 127 K CA 1.424 57.741 56.287 0.050 0.000 0.931 127 K CB -0.166 32.356 32.500 0.037 0.000 0.714 127 K HN -0.013 nan 8.250 nan 0.000 0.440 128 V N 1.059 121.052 119.914 0.132 0.000 2.295 128 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 128 V C 2.277 178.456 176.094 0.141 0.000 1.049 128 V CA 1.558 63.951 62.300 0.156 0.000 1.024 128 V CB -0.385 31.622 31.823 0.307 0.000 0.648 128 V HN 0.091 nan 8.190 nan 0.000 0.447 129 V N -0.323 119.694 119.914 0.172 0.000 2.392 129 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 129 V C 2.592 178.740 176.094 0.089 0.000 1.059 129 V CA 2.307 64.690 62.300 0.139 0.000 1.051 129 V CB -0.659 31.241 31.823 0.128 0.000 0.658 129 V HN 0.533 nan 8.190 nan 0.000 0.455 130 S N -0.396 115.345 115.700 0.069 0.000 2.348 130 S HA -0.130 4.339 4.470 -0.001 0.000 0.221 130 S C 1.912 176.540 174.600 0.048 0.000 1.033 130 S CA 1.543 59.770 58.200 0.045 0.000 1.010 130 S CB -0.341 62.877 63.200 0.031 0.000 0.891 130 S HN 0.444 nan 8.310 nan 0.000 0.442 131 L N 1.069 122.321 121.223 0.048 0.000 1.978 131 L HA -0.276 4.064 4.340 -0.001 0.000 0.218 131 L C 2.792 179.691 176.870 0.048 0.000 1.075 131 L CA 1.622 56.486 54.840 0.040 0.000 0.767 131 L CB -0.822 41.254 42.059 0.029 0.000 0.890 131 L HN 0.366 nan 8.230 nan 0.000 0.434 132 A N -0.166 122.688 122.820 0.056 0.000 1.903 132 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 132 A C 2.191 179.818 177.584 0.073 0.000 1.191 132 A CA 1.988 54.063 52.037 0.063 0.000 0.638 132 A CB -0.871 18.176 19.000 0.079 0.000 0.823 132 A HN 0.422 nan 8.150 nan 0.000 0.451 133 L N -0.873 120.395 121.223 0.075 0.000 1.994 133 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 133 L C 2.827 179.763 176.870 0.110 0.000 1.071 133 L CA 1.613 56.502 54.840 0.082 0.000 0.745 133 L CB -0.585 41.508 42.059 0.055 0.000 0.892 133 L HN 0.317 nan 8.230 nan 0.000 0.431 134 S N -1.005 114.752 115.700 0.095 0.000 2.440 134 S HA -0.177 4.293 4.470 -0.001 0.000 0.238 134 S C 1.916 176.595 174.600 0.131 0.000 1.010 134 S CA 1.610 59.891 58.200 0.135 0.000 0.972 134 S CB -0.283 62.969 63.200 0.087 0.000 0.774 134 S HN 0.466 nan 8.310 nan 0.000 0.501 135 T N 2.165 116.773 114.554 0.089 0.000 2.851 135 T HA 0.155 4.504 4.350 -0.001 0.000 0.262 135 T C 1.674 176.410 174.700 0.060 0.000 1.043 135 T CA 0.729 62.865 62.100 0.060 0.000 1.140 135 T CB -0.167 68.727 68.868 0.044 0.000 0.872 135 T HN 0.303 nan 8.240 nan 0.000 0.446 136 L N -0.366 120.907 121.223 0.083 0.000 2.179 136 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 136 L C 2.379 179.301 176.870 0.087 0.000 1.096 136 L CA 1.128 56.013 54.840 0.075 0.000 0.779 136 L CB -0.577 41.532 42.059 0.083 0.000 0.922 136 L HN 0.251 nan 8.230 nan 0.000 0.443 137 Y N 1.294 121.602 120.300 0.014 0.000 2.200 137 Y HA -0.214 4.336 4.550 -0.001 0.000 0.290 137 Y C 2.885 178.789 175.900 0.006 0.000 1.137 137 Y CA 1.504 59.610 58.100 0.010 0.000 1.163 137 Y CB -0.245 38.222 38.460 0.011 0.000 0.988 137 Y HN -0.010 nan 8.280 nan 0.000 0.518 138 R N 0.309 120.743 120.500 -0.111 0.000 2.073 138 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 138 R C 2.078 178.286 176.300 -0.155 0.000 1.134 138 R CA 2.046 58.044 56.100 -0.170 0.000 0.952 138 R CB -0.560 29.724 30.300 -0.025 0.000 0.850 138 R HN 0.490 nan 8.270 nan 0.000 0.433 139 L N 0.069 121.244 121.223 -0.080 0.000 2.109 139 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 139 L C 2.606 179.431 176.870 -0.076 0.000 1.086 139 L CA 1.172 55.977 54.840 -0.058 0.000 0.760 139 L CB -0.860 41.189 42.059 -0.018 0.000 0.910 139 L HN 0.490 nan 8.230 nan 0.000 0.437 140 G N 1.523 110.272 108.800 -0.084 0.000 2.587 140 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 140 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 140 G C 1.322 176.149 174.900 -0.122 0.000 1.240 140 G CA 0.979 46.032 45.100 -0.078 0.000 0.794 140 G HN 0.516 nan 8.290 nan 0.000 0.580 141 K N 0.217 120.473 120.400 -0.240 0.000 2.665 141 K HA 0.397 4.716 4.320 -0.001 0.000 0.214 141 K C 1.334 177.835 176.600 -0.165 0.000 1.032 141 K CA 0.105 56.263 56.287 -0.216 0.000 1.198 141 K CB 0.025 32.336 32.500 -0.315 0.000 0.941 141 K HN 0.401 nan 8.250 nan 0.000 0.491 142 I N 0.725 121.218 120.570 -0.128 0.000 3.616 142 I HA -0.112 4.057 4.170 -0.001 0.000 0.296 142 I C 1.368 177.450 176.117 -0.058 0.000 1.226 142 I CA 0.320 61.567 61.300 -0.087 0.000 1.394 142 I CB 0.487 38.442 38.000 -0.075 0.000 1.171 142 I HN 0.343 nan 8.210 nan 0.000 0.442 143 S N -0.227 115.441 115.700 -0.054 0.000 2.575 143 S HA 0.044 4.513 4.470 -0.001 0.000 0.215 143 S C 1.645 176.225 174.600 -0.034 0.000 0.966 143 S CA -0.036 58.142 58.200 -0.035 0.000 0.911 143 S CB 0.117 63.301 63.200 -0.027 0.000 0.780 143 S HN 0.284 nan 8.310 nan 0.000 0.514 144 K N 0.866 121.238 120.400 -0.046 0.000 2.313 144 K HA 0.229 4.549 4.320 -0.001 0.000 0.197 144 K C 1.863 178.443 176.600 -0.033 0.000 1.061 144 K CA 0.478 56.743 56.287 -0.037 0.000 0.980 144 K CB -0.142 32.331 32.500 -0.045 0.000 0.888 144 K HN 0.399 nan 8.250 nan 0.000 0.502 145 L N 1.336 122.535 121.223 -0.042 0.000 2.056 145 L HA 0.034 4.373 4.340 -0.001 0.000 0.207 145 L C 2.232 179.088 176.870 -0.023 0.000 1.078 145 L CA 2.045 56.866 54.840 -0.032 0.000 0.749 145 L CB -0.580 41.457 42.059 -0.036 0.000 0.901 145 L HN 0.103 nan 8.230 nan 0.000 0.433 146 A N 0.418 123.224 122.820 -0.024 0.000 1.883 146 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 146 A C 1.805 179.381 177.584 -0.014 0.000 1.186 146 A CA 1.271 53.297 52.037 -0.018 0.000 0.624 146 A CB -1.393 17.596 19.000 -0.018 0.000 0.822 146 A HN 0.601 nan 8.150 nan 0.000 0.444 147 A N -0.471 122.340 122.820 -0.016 0.000 2.906 147 A HA 0.605 4.925 4.320 -0.001 0.000 0.289 147 A C 0.322 177.900 177.584 -0.010 0.000 1.675 147 A CA 0.664 52.694 52.037 -0.012 0.000 1.372 147 A CB -1.435 17.558 19.000 -0.012 0.000 1.091 147 A HN 1.795 nan 8.150 nan 0.000 0.579 148 A N 0.000 122.815 122.820 -0.009 0.000 2.254 148 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 148 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 148 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486