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 3knm_1_H DATA FIRST_RESID 8 DATA SEQUENCE PIPVPKGVSV EVAPGRVKVK GPKGELEVPV SPEMRVVVEE GVVRVERPSD DATA SEQUENCE ERRHKSLHGL TRTLIANAVK GVSEGYSKEL LIKGIGYRAR LVGRALELTV DATA SEQUENCE GFSHPVVVEP PEGITFEVPE PTRVRVSGID KQKVGQVAAN IRAIRKPSAY DATA SEQUENCE HEKGIYYAGE P 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.339 177.300 0.064 0.000 1.155 8 P CA 0.000 63.163 63.100 0.104 0.000 0.800 8 P CB 0.000 31.833 31.700 0.222 0.000 0.726 9 I N 2.630 123.225 120.570 0.042 0.000 2.724 9 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 9 I C -1.925 174.203 176.117 0.019 0.000 1.388 9 I CA -0.832 60.484 61.300 0.026 0.000 1.081 9 I CB 1.642 39.655 38.000 0.022 0.000 1.368 9 I HN 0.269 nan 8.210 nan 0.000 0.429 10 P HA 0.418 nan 4.420 nan 0.000 0.327 10 P C -0.678 176.626 177.300 0.007 0.000 1.342 10 P CA -0.272 62.834 63.100 0.009 0.000 0.761 10 P CB 1.312 33.015 31.700 0.005 0.000 1.675 11 V N 0.064 119.980 119.914 0.004 0.000 4.036 11 V HA 0.158 4.278 4.120 -0.000 0.000 0.235 11 V C -2.739 173.353 176.094 -0.003 0.000 1.341 11 V CA -0.789 61.512 62.300 0.001 0.000 1.102 11 V CB 0.955 32.778 31.823 0.001 0.000 0.913 11 V HN 0.674 nan 8.190 nan 0.000 0.483 12 P HA 0.760 nan 4.420 nan 0.000 0.344 12 P C -0.692 176.604 177.300 -0.008 0.000 1.282 12 P CA -0.049 63.047 63.100 -0.006 0.000 0.769 12 P CB 2.307 34.005 31.700 -0.004 0.000 1.561 13 K N -1.618 118.777 120.400 -0.008 0.000 2.482 13 K HA 0.266 4.586 4.320 -0.000 0.000 0.303 13 K C 0.658 177.254 176.600 -0.008 0.000 2.010 13 K CA 0.689 56.970 56.287 -0.009 0.000 1.065 13 K CB -0.761 31.732 32.500 -0.012 0.000 3.203 13 K HN 0.458 nan 8.250 nan 0.000 0.903 14 G N 2.381 111.175 108.800 -0.009 0.000 3.741 14 G HA2 0.465 4.425 3.960 -0.000 0.000 0.263 14 G HA3 0.465 4.425 3.960 -0.000 0.000 0.263 14 G C -0.324 174.571 174.900 -0.007 0.000 1.175 14 G CA 0.337 45.432 45.100 -0.008 0.000 1.642 14 G HN 0.372 nan 8.290 nan 0.000 0.644 15 V N -2.907 117.004 119.914 -0.006 0.000 3.046 15 V HA 0.860 4.980 4.120 -0.000 0.000 0.316 15 V C -0.241 175.851 176.094 -0.003 0.000 1.104 15 V CA -1.093 61.204 62.300 -0.005 0.000 1.006 15 V CB 2.175 33.995 31.823 -0.005 0.000 1.058 15 V HN 0.018 nan 8.190 nan 0.000 0.440 16 S N 1.554 117.253 115.700 -0.002 0.000 2.532 16 S HA 0.502 4.972 4.470 -0.000 0.000 0.256 16 S C -0.453 174.147 174.600 -0.001 0.000 1.298 16 S CA -0.423 57.776 58.200 -0.002 0.000 1.166 16 S CB 0.794 63.993 63.200 -0.001 0.000 1.022 16 S HN 0.743 nan 8.310 nan 0.000 0.480 17 V N 3.722 123.636 119.914 -0.001 0.000 2.427 17 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 17 V C 0.239 176.332 176.094 -0.002 0.000 1.046 17 V CA -0.144 62.155 62.300 -0.001 0.000 0.970 17 V CB 0.428 32.250 31.823 -0.002 0.000 1.001 17 V HN 0.725 nan 8.190 nan 0.000 0.476 18 E N 3.781 123.979 120.200 -0.002 0.000 2.165 18 E HA 0.472 4.822 4.350 -0.000 0.000 0.266 18 E C -0.972 175.626 176.600 -0.003 0.000 0.889 18 E CA -0.662 55.737 56.400 -0.003 0.000 0.756 18 E CB 2.384 32.083 29.700 -0.002 0.000 1.131 18 E HN 0.444 nan 8.360 nan 0.000 0.411 19 V N 2.323 122.234 119.914 -0.004 0.000 2.649 19 V HA 0.567 4.687 4.120 -0.000 0.000 0.292 19 V C 0.176 176.268 176.094 -0.004 0.000 1.055 19 V CA -0.062 62.235 62.300 -0.005 0.000 1.023 19 V CB 1.117 32.936 31.823 -0.006 0.000 0.992 19 V HN 0.815 nan 8.190 nan 0.000 0.480 20 A N 5.300 128.118 122.820 -0.004 0.000 2.566 20 A HA 0.831 5.151 4.320 -0.000 0.000 0.292 20 A C -2.152 175.431 177.584 -0.002 0.000 1.112 20 A CA -1.416 50.619 52.037 -0.003 0.000 0.707 20 A CB 1.288 20.287 19.000 -0.002 0.000 1.302 20 A HN 0.576 nan 8.150 nan 0.000 0.409 21 P HA -0.184 nan 4.420 nan 0.000 0.214 21 P C 1.173 178.473 177.300 -0.001 0.000 1.164 21 P CA 2.715 65.815 63.100 -0.000 0.000 0.942 21 P CB 0.224 31.924 31.700 0.000 0.000 0.791 22 G N -2.519 106.280 108.800 -0.002 0.000 3.519 22 G HA2 0.140 4.100 3.960 -0.000 0.000 0.269 22 G HA3 0.140 4.100 3.960 -0.000 0.000 0.269 22 G C 0.346 175.243 174.900 -0.004 0.000 1.028 22 G CA -0.225 44.874 45.100 -0.003 0.000 0.809 22 G HN 0.136 nan 8.290 nan 0.000 0.521 23 R N -0.728 119.769 120.500 -0.004 0.000 2.987 23 R HA 0.763 5.103 4.340 -0.000 0.000 0.248 23 R C -1.464 174.833 176.300 -0.005 0.000 1.264 23 R CA -0.824 55.273 56.100 -0.004 0.000 1.026 23 R CB 1.755 32.053 30.300 -0.003 0.000 1.286 23 R HN 0.301 nan 8.270 nan 0.000 0.483 24 V N -2.079 117.833 119.914 -0.004 0.000 2.781 24 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 24 V C -1.222 174.871 176.094 -0.001 0.000 1.275 24 V CA -1.232 61.066 62.300 -0.004 0.000 0.936 24 V CB 1.665 33.484 31.823 -0.006 0.000 1.074 24 V HN 0.684 nan 8.190 nan 0.000 0.444 25 K N 3.932 124.332 120.400 -0.001 0.000 2.292 25 K HA 0.688 5.008 4.320 -0.000 0.000 0.270 25 K C -0.623 175.979 176.600 0.003 0.000 1.062 25 K CA -0.702 55.585 56.287 0.001 0.000 0.916 25 K CB 2.172 34.672 32.500 0.000 0.000 1.166 25 K HN 0.556 nan 8.250 nan 0.000 0.458 26 V N 4.315 124.232 119.914 0.006 0.000 2.470 26 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 26 V C 0.164 176.262 176.094 0.007 0.000 1.040 26 V CA -0.095 62.210 62.300 0.008 0.000 1.008 26 V CB 0.230 32.061 31.823 0.014 0.000 0.990 26 V HN 0.631 nan 8.190 nan 0.000 0.477 27 K N 3.678 124.081 120.400 0.004 0.000 2.324 27 K HA 0.802 5.122 4.320 -0.000 0.000 0.253 27 K C 0.078 176.678 176.600 0.000 0.000 0.932 27 K CA -0.406 55.882 56.287 0.002 0.000 0.799 27 K CB 2.546 35.046 32.500 0.001 0.000 1.154 27 K HN 0.867 nan 8.250 nan 0.000 0.425 28 G N 1.945 110.745 108.800 -0.000 0.000 2.548 28 G HA2 0.268 4.228 3.960 -0.000 0.000 0.301 28 G HA3 0.268 4.228 3.960 -0.000 0.000 0.301 28 G C -2.616 172.281 174.900 -0.005 0.000 1.349 28 G CA -0.822 44.276 45.100 -0.004 0.000 0.792 28 G HN 0.176 nan 8.290 nan 0.000 0.481 29 P HA -0.160 nan 4.420 nan 0.000 0.212 29 P C 1.725 179.020 177.300 -0.008 0.000 1.174 29 P CA 1.706 64.800 63.100 -0.009 0.000 0.934 29 P CB 0.191 31.884 31.700 -0.013 0.000 0.791 30 K N -0.826 119.568 120.400 -0.010 0.000 2.218 30 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 30 K C 1.422 178.022 176.600 -0.001 0.000 1.046 30 K CA 1.498 57.781 56.287 -0.007 0.000 0.933 30 K CB -0.937 31.558 32.500 -0.009 0.000 0.728 30 K HN 0.431 nan 8.250 nan 0.000 0.454 31 G N 0.160 108.960 108.800 0.001 0.000 2.356 31 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.288 31 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.288 31 G C -1.856 173.047 174.900 0.006 0.000 1.302 31 G CA -0.745 44.357 45.100 0.003 0.000 0.887 31 G HN 0.037 nan 8.290 nan 0.000 0.521 32 E N -0.549 119.654 120.200 0.005 0.000 2.179 32 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 32 E C -0.807 175.798 176.600 0.008 0.000 0.945 32 E CA -0.801 55.602 56.400 0.006 0.000 0.792 32 E CB 1.199 30.901 29.700 0.002 0.000 1.125 32 E HN 0.494 nan 8.360 nan 0.000 0.397 33 L N 3.162 124.391 121.223 0.010 0.000 2.455 33 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 33 L C -0.535 176.340 176.870 0.007 0.000 0.968 33 L CA -0.837 54.010 54.840 0.010 0.000 0.827 33 L CB 2.203 44.274 42.059 0.020 0.000 1.317 33 L HN 0.588 nan 8.230 nan 0.000 0.407 34 E N 1.783 121.985 120.200 0.003 0.000 2.231 34 E HA 0.501 4.851 4.350 -0.000 0.000 0.277 34 E C -1.196 175.403 176.600 -0.000 0.000 0.999 34 E CA -0.676 55.725 56.400 0.001 0.000 0.827 34 E CB 2.966 32.665 29.700 -0.001 0.000 1.101 34 E HN 0.215 nan 8.360 nan 0.000 0.393 35 V N 5.406 125.319 119.914 -0.001 0.000 2.325 35 V HA 0.227 4.347 4.120 -0.000 0.000 0.280 35 V C -2.154 173.937 176.094 -0.005 0.000 1.016 35 V CA -1.877 60.421 62.300 -0.003 0.000 0.818 35 V CB 1.088 32.910 31.823 -0.001 0.000 1.019 35 V HN 0.576 nan 8.190 nan 0.000 0.434 36 P HA 0.157 nan 4.420 nan 0.000 0.266 36 P C -0.772 176.523 177.300 -0.008 0.000 1.195 36 P CA 0.289 63.385 63.100 -0.007 0.000 0.768 36 P CB 1.493 33.188 31.700 -0.007 0.000 0.838 37 V N 1.682 121.591 119.914 -0.008 0.000 2.760 37 V HA 0.210 4.330 4.120 -0.000 0.000 0.309 37 V C 0.465 176.554 176.094 -0.007 0.000 1.077 37 V CA -0.866 61.429 62.300 -0.009 0.000 0.910 37 V CB 1.876 33.692 31.823 -0.012 0.000 1.008 37 V HN 0.653 nan 8.190 nan 0.000 0.424 38 S N 4.688 120.383 115.700 -0.008 0.000 2.546 38 S HA 0.119 4.589 4.470 -0.000 0.000 0.290 38 S C -1.384 173.218 174.600 0.004 0.000 1.262 38 S CA -0.410 57.786 58.200 -0.007 0.000 1.083 38 S CB 0.735 63.927 63.200 -0.013 0.000 0.859 38 S HN 0.617 nan 8.310 nan 0.000 0.495 39 P HA -0.045 nan 4.420 nan 0.000 0.226 39 P C 0.622 177.944 177.300 0.037 0.000 1.146 39 P CA 0.852 63.961 63.100 0.016 0.000 0.773 39 P CB 0.113 31.820 31.700 0.012 0.000 0.772 40 E N -2.241 117.989 120.200 0.050 0.000 2.511 40 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 40 E C 1.175 177.858 176.600 0.139 0.000 1.066 40 E CA 0.441 56.918 56.400 0.129 0.000 0.871 40 E CB -0.057 29.718 29.700 0.125 0.000 0.863 40 E HN 0.237 nan 8.360 nan 0.000 0.520 41 M N -0.933 118.707 119.600 0.067 0.000 2.808 41 M HA 0.216 4.696 4.480 -0.000 0.000 0.184 41 M C 0.034 176.343 176.300 0.014 0.000 1.446 41 M CA 0.662 55.986 55.300 0.039 0.000 1.397 41 M CB 0.560 33.164 32.600 0.006 0.000 0.918 41 M HN -0.282 nan 8.290 nan 0.000 0.515 42 R N -0.304 120.196 120.500 0.000 0.000 3.493 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.297 42 R C -0.464 175.827 176.300 -0.014 0.000 1.145 42 R CA 0.288 56.385 56.100 -0.005 0.000 0.792 42 R CB -2.822 27.480 30.300 0.002 0.000 1.368 42 R HN 0.455 nan 8.270 nan 0.000 0.454 43 V N -2.199 117.698 119.914 -0.027 0.000 3.393 43 V HA 0.196 4.316 4.120 -0.000 0.000 0.296 43 V C 0.801 176.883 176.094 -0.021 0.000 1.204 43 V CA 0.160 62.439 62.300 -0.035 0.000 1.323 43 V CB 0.771 32.565 31.823 -0.048 0.000 1.017 43 V HN 0.015 nan 8.190 nan 0.000 0.511 44 V N 2.417 122.320 119.914 -0.019 0.000 2.769 44 V HA 0.334 4.454 4.120 -0.000 0.000 0.312 44 V C 0.465 176.553 176.094 -0.010 0.000 1.061 44 V CA -0.523 61.770 62.300 -0.012 0.000 0.931 44 V CB 1.898 33.716 31.823 -0.008 0.000 1.010 44 V HN 0.822 nan 8.190 nan 0.000 0.433 45 V N 3.490 123.400 119.914 -0.007 0.000 3.299 45 V HA 0.014 4.134 4.120 -0.000 0.000 0.369 45 V C 1.202 177.294 176.094 -0.004 0.000 1.245 45 V CA 0.092 62.388 62.300 -0.006 0.000 1.459 45 V CB -2.059 29.761 31.823 -0.004 0.000 1.203 45 V HN 0.985 nan 8.190 nan 0.000 0.451 46 E N 0.122 120.319 120.200 -0.005 0.000 3.473 46 E HA 0.117 4.467 4.350 -0.000 0.000 0.309 46 E C 0.411 177.010 176.600 -0.002 0.000 1.502 46 E CA -0.575 55.823 56.400 -0.003 0.000 1.525 46 E CB 0.362 30.059 29.700 -0.003 0.000 1.183 46 E HN 0.357 nan 8.360 nan 0.000 0.757 47 E N -0.833 119.366 120.200 -0.001 0.000 4.758 47 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 47 E C 0.853 177.452 176.600 -0.001 0.000 1.539 47 E CA 1.780 58.180 56.400 -0.000 0.000 2.624 47 E CB -0.600 29.101 29.700 0.001 0.000 2.123 47 E HN 0.769 nan 8.360 nan 0.000 0.412 48 G N -0.933 107.867 108.800 -0.000 0.000 3.314 48 G HA2 0.402 4.362 3.960 -0.000 0.000 0.238 48 G HA3 0.402 4.362 3.960 -0.000 0.000 0.238 48 G C -0.635 174.265 174.900 -0.001 0.000 1.184 48 G CA 0.457 45.556 45.100 -0.001 0.000 0.806 48 G HN 0.789 nan 8.290 nan 0.000 0.536 49 V N -3.719 116.195 119.914 -0.001 0.000 2.966 49 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 49 V C -0.717 175.376 176.094 -0.001 0.000 1.380 49 V CA -1.261 61.038 62.300 -0.001 0.000 0.966 49 V CB 1.376 33.199 31.823 0.001 0.000 1.115 49 V HN -0.117 nan 8.190 nan 0.000 0.436 50 V N 4.678 124.590 119.914 -0.003 0.000 2.439 50 V HA 0.435 4.555 4.120 -0.000 0.000 0.271 50 V C 0.891 176.979 176.094 -0.010 0.000 1.040 50 V CA 0.071 62.367 62.300 -0.006 0.000 1.002 50 V CB 0.288 32.107 31.823 -0.008 0.000 1.000 50 V HN 0.949 nan 8.190 nan 0.000 0.477 51 R N 2.961 123.453 120.500 -0.012 0.000 2.606 51 R HA 0.693 5.033 4.340 -0.000 0.000 0.249 51 R C -0.887 175.386 176.300 -0.046 0.000 1.127 51 R CA -0.809 55.280 56.100 -0.019 0.000 1.133 51 R CB 1.708 32.005 30.300 -0.006 0.000 1.243 51 R HN 0.472 nan 8.270 nan 0.000 0.558 52 V N 2.080 121.946 119.914 -0.081 0.000 2.398 52 V HA 0.070 4.190 4.120 -0.000 0.000 0.286 52 V C 0.690 176.697 176.094 -0.145 0.000 1.026 52 V CA -0.167 62.030 62.300 -0.171 0.000 0.868 52 V CB 1.428 33.014 31.823 -0.396 0.000 0.982 52 V HN 0.708 nan 8.190 nan 0.000 0.443 53 E N 3.512 123.651 120.200 -0.101 0.000 3.735 53 E HA -0.039 4.311 4.350 -0.000 0.000 0.510 53 E C 0.410 177.004 176.600 -0.011 0.000 0.698 53 E CA 0.582 56.958 56.400 -0.041 0.000 3.264 53 E CB 0.048 29.736 29.700 -0.020 0.000 1.354 53 E HN 0.610 nan 8.360 nan 0.000 0.441 54 R N 0.456 120.973 120.500 0.028 0.000 1.293 54 R HA -0.074 4.266 4.340 -0.000 0.000 0.420 54 R C -2.757 173.565 176.300 0.035 0.000 1.263 54 R CA 0.484 56.647 56.100 0.105 0.000 0.763 54 R CB -1.666 28.822 30.300 0.312 0.000 2.682 54 R HN 0.268 nan 8.270 nan 0.000 0.507 55 P HA 0.270 nan 4.420 nan 0.000 0.328 55 P C -0.531 176.651 177.300 -0.196 0.000 1.399 55 P CA 0.293 63.302 63.100 -0.151 0.000 0.872 55 P CB -0.172 31.391 31.700 -0.229 0.000 2.162 56 S N -0.083 115.443 115.700 -0.290 0.000 2.542 56 S HA -0.082 4.388 4.470 -0.000 0.000 0.287 56 S C 0.464 174.995 174.600 -0.115 0.000 1.315 56 S CA 0.069 58.153 58.200 -0.194 0.000 1.037 56 S CB -0.625 62.461 63.200 -0.190 0.000 0.822 56 S HN 0.262 nan 8.310 nan 0.000 0.513 57 D N 1.504 121.882 120.400 -0.037 0.000 2.676 57 D HA 0.131 4.771 4.640 -0.000 0.000 0.239 57 D C -0.002 176.322 176.300 0.040 0.000 1.213 57 D CA 0.134 54.138 54.000 0.006 0.000 0.835 57 D CB -0.268 40.529 40.800 -0.005 0.000 1.009 57 D HN 0.657 nan 8.370 nan 0.000 0.479 58 E N 0.365 120.614 120.200 0.082 0.000 2.384 58 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 58 E C 1.319 177.986 176.600 0.111 0.000 1.012 58 E CA -0.322 56.148 56.400 0.117 0.000 0.901 58 E CB 1.319 31.146 29.700 0.211 0.000 0.967 58 E HN -0.047 nan 8.360 nan 0.000 0.435 59 R N 3.266 123.804 120.500 0.063 0.000 2.162 59 R HA -0.293 4.047 4.340 -0.000 0.000 0.245 59 R C 1.736 178.059 176.300 0.037 0.000 1.129 59 R CA 2.283 58.407 56.100 0.040 0.000 0.940 59 R CB -0.047 30.267 30.300 0.024 0.000 0.875 59 R HN 0.516 nan 8.270 nan 0.000 0.437 60 R N -1.418 119.097 120.500 0.025 0.000 2.096 60 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 60 R C 2.479 178.744 176.300 -0.058 0.000 1.127 60 R CA 1.460 57.541 56.100 -0.031 0.000 0.968 60 R CB -0.509 29.748 30.300 -0.072 0.000 0.861 60 R HN 0.456 nan 8.270 nan 0.000 0.440 61 H N 1.256 120.340 119.070 0.024 0.000 2.270 61 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 61 H C 1.989 177.352 175.328 0.058 0.000 1.077 61 H CA 1.621 57.692 56.048 0.038 0.000 1.294 61 H CB 0.036 29.819 29.762 0.036 0.000 1.371 61 H HN 0.144 nan 8.280 nan 0.000 0.491 62 K N 0.525 121.024 120.400 0.166 0.000 2.032 62 K HA -0.182 4.138 4.320 -0.000 0.000 0.218 62 K C 2.388 179.044 176.600 0.093 0.000 1.054 62 K CA 1.911 58.255 56.287 0.094 0.000 0.941 62 K CB -0.269 32.245 32.500 0.024 0.000 0.720 62 K HN 0.080 nan 8.250 nan 0.000 0.449 63 S N 1.332 117.064 115.700 0.054 0.000 2.408 63 S HA -0.228 4.242 4.470 -0.000 0.000 0.241 63 S C 1.911 176.540 174.600 0.049 0.000 1.080 63 S CA 1.654 59.875 58.200 0.035 0.000 1.109 63 S CB -0.465 62.740 63.200 0.010 0.000 0.966 63 S HN 0.221 nan 8.310 nan 0.000 0.449 64 L N 0.217 121.470 121.223 0.050 0.000 2.068 64 L HA -0.084 4.255 4.340 -0.000 0.000 0.204 64 L C 2.527 179.459 176.870 0.103 0.000 1.076 64 L CA 1.444 56.312 54.840 0.047 0.000 0.753 64 L CB -1.030 41.032 42.059 0.006 0.000 0.910 64 L HN 0.445 nan 8.230 nan 0.000 0.439 65 H N 1.083 120.176 119.070 0.037 0.000 2.268 65 H HA -0.242 4.314 4.556 -0.000 0.000 0.288 65 H C 1.978 177.320 175.328 0.024 0.000 1.088 65 H CA 2.417 58.489 56.048 0.039 0.000 1.182 65 H CB -0.574 29.215 29.762 0.046 0.000 1.348 65 H HN 0.274 nan 8.280 nan 0.000 0.499 66 G N 1.426 110.451 108.800 0.376 0.000 2.476 66 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 66 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 66 G C 1.890 176.858 174.900 0.113 0.000 1.164 66 G CA 1.114 46.357 45.100 0.238 0.000 0.768 66 G HN 0.488 nan 8.290 nan 0.000 0.560 67 L N 1.067 122.336 121.223 0.076 0.000 2.197 67 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 67 L C 2.466 179.350 176.870 0.023 0.000 1.095 67 L CA 2.676 57.539 54.840 0.038 0.000 0.764 67 L CB -0.806 41.268 42.059 0.025 0.000 0.897 67 L HN 0.256 nan 8.230 nan 0.000 0.436 68 T N -2.018 112.546 114.554 0.016 0.000 3.042 68 T HA 0.011 4.361 4.350 -0.000 0.000 0.245 68 T C 1.804 176.494 174.700 -0.018 0.000 1.029 68 T CA 0.469 62.560 62.100 -0.014 0.000 1.120 68 T CB -0.007 68.834 68.868 -0.045 0.000 0.917 68 T HN 0.262 nan 8.240 nan 0.000 0.467 69 R N 1.445 121.938 120.500 -0.012 0.000 2.228 69 R HA -0.228 4.112 4.340 -0.000 0.000 0.264 69 R C 1.954 178.271 176.300 0.028 0.000 1.179 69 R CA 2.385 58.496 56.100 0.017 0.000 0.998 69 R CB -0.405 29.993 30.300 0.164 0.000 0.885 69 R HN 0.622 nan 8.270 nan 0.000 0.466 70 T N -2.537 112.036 114.554 0.031 0.000 3.507 70 T HA 0.059 4.409 4.350 -0.000 0.000 0.197 70 T C 1.548 176.260 174.700 0.022 0.000 0.847 70 T CA 0.128 62.247 62.100 0.031 0.000 1.531 70 T CB -0.688 68.200 68.868 0.034 0.000 1.834 70 T HN 0.072 nan 8.240 nan 0.000 0.433 71 L N 1.242 122.475 121.223 0.016 0.000 2.425 71 L HA -0.282 4.058 4.340 -0.000 0.000 0.231 71 L C 2.390 179.267 176.870 0.012 0.000 1.140 71 L CA 2.095 56.940 54.840 0.009 0.000 0.856 71 L CB -1.126 40.933 42.059 0.001 0.000 0.960 71 L HN 0.527 nan 8.230 nan 0.000 0.446 72 I N -2.205 118.369 120.570 0.006 0.000 2.110 72 I HA -0.305 3.865 4.170 -0.000 0.000 0.236 72 I C 2.547 178.677 176.117 0.020 0.000 1.068 72 I CA 1.341 62.645 61.300 0.007 0.000 1.333 72 I CB -0.784 37.213 38.000 -0.005 0.000 1.054 72 I HN 0.390 nan 8.210 nan 0.000 0.402 73 A N 1.281 124.113 122.820 0.020 0.000 1.940 73 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 73 A C 2.104 179.721 177.584 0.054 0.000 1.190 73 A CA 2.353 54.407 52.037 0.029 0.000 0.647 73 A CB -1.053 17.963 19.000 0.028 0.000 0.821 73 A HN 0.526 nan 8.150 nan 0.000 0.457 74 N N -0.047 118.693 118.700 0.068 0.000 2.104 74 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 74 N C 1.976 177.586 175.510 0.167 0.000 1.024 74 N CA 1.641 54.765 53.050 0.123 0.000 0.853 74 N CB -0.402 38.130 38.487 0.074 0.000 1.008 74 N HN 0.530 nan 8.380 nan 0.000 0.424 75 A N 0.996 123.875 122.820 0.099 0.000 1.930 75 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 75 A C 2.557 180.191 177.584 0.084 0.000 1.175 75 A CA 0.926 53.022 52.037 0.098 0.000 0.627 75 A CB -0.725 18.305 19.000 0.050 0.000 0.815 75 A HN 0.076 nan 8.150 nan 0.000 0.443 76 V N 1.252 121.198 119.914 0.053 0.000 2.215 76 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 76 V C 2.457 178.558 176.094 0.012 0.000 1.054 76 V CA 2.401 64.717 62.300 0.026 0.000 1.012 76 V CB -0.734 31.099 31.823 0.017 0.000 0.639 76 V HN 0.520 nan 8.190 nan 0.000 0.448 77 K N 0.725 121.129 120.400 0.007 0.000 2.286 77 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 77 K C 2.117 178.639 176.600 -0.130 0.000 1.045 77 K CA 1.472 57.718 56.287 -0.068 0.000 0.935 77 K CB -1.135 31.320 32.500 -0.075 0.000 0.737 77 K HN 0.617 nan 8.250 nan 0.000 0.460 78 G N 1.094 109.911 108.800 0.028 0.000 2.432 78 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 78 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 78 G C 1.244 176.157 174.900 0.022 0.000 1.135 78 G CA 0.464 45.634 45.100 0.117 0.000 0.767 78 G HN 0.207 nan 8.290 nan 0.000 0.550 79 V N 1.154 121.072 119.914 0.006 0.000 3.331 79 V HA 0.230 4.350 4.120 -0.000 0.000 0.332 79 V C 0.326 176.402 176.094 -0.031 0.000 1.341 79 V CA 0.351 62.648 62.300 -0.005 0.000 1.218 79 V CB -0.037 31.788 31.823 0.004 0.000 1.152 79 V HN 0.226 nan 8.190 nan 0.000 0.445 80 S N 0.655 116.317 115.700 -0.063 0.000 2.204 80 S HA 0.582 5.052 4.470 -0.000 0.000 0.147 80 S C -0.763 173.765 174.600 -0.120 0.000 1.711 80 S CA -0.568 57.588 58.200 -0.075 0.000 1.274 80 S CB 0.577 63.736 63.200 -0.069 0.000 1.257 80 S HN 0.569 nan 8.310 nan 0.000 0.404 81 E N 0.127 120.264 120.200 -0.104 0.000 7.552 81 E HA -0.015 4.335 4.350 -0.000 0.000 0.418 81 E C 0.830 177.339 176.600 -0.153 0.000 0.537 81 E CA 0.438 56.766 56.400 -0.120 0.000 1.114 81 E CB -1.029 28.581 29.700 -0.151 0.000 0.948 81 E HN 0.525 nan 8.360 nan 0.000 0.262 82 G N 1.093 109.848 108.800 -0.074 0.000 2.480 82 G HA2 0.065 4.025 3.960 -0.000 0.000 0.169 82 G HA3 0.065 4.025 3.960 -0.000 0.000 0.169 82 G C -0.535 174.367 174.900 0.002 0.000 1.566 82 G CA 1.229 46.328 45.100 -0.001 0.000 0.887 82 G HN 0.541 nan 8.290 nan 0.000 0.423 83 Y N -0.874 119.419 120.300 -0.012 0.000 2.241 83 Y HA 0.291 4.841 4.550 -0.000 0.000 0.320 83 Y C 0.938 176.833 175.900 -0.009 0.000 1.206 83 Y CA -0.233 57.860 58.100 -0.012 0.000 1.370 83 Y CB 0.756 39.207 38.460 -0.015 0.000 1.257 83 Y HN 0.598 nan 8.280 nan 0.000 0.403 84 S N 1.920 117.699 115.700 0.132 0.000 3.992 84 S HA -0.379 4.091 4.470 -0.000 0.000 0.538 84 S C 0.294 174.948 174.600 0.089 0.000 0.916 84 S CA 1.783 60.035 58.200 0.086 0.000 3.389 84 S CB -0.541 62.702 63.200 0.072 0.000 2.356 84 S HN 0.697 nan 8.310 nan 0.000 0.413 85 K N 1.747 122.185 120.400 0.064 0.000 6.228 85 K HA -0.208 4.112 4.320 -0.000 0.000 0.581 85 K C -0.800 175.857 176.600 0.094 0.000 1.437 85 K CA 1.012 57.333 56.287 0.056 0.000 1.549 85 K CB -1.331 31.206 32.500 0.063 0.000 1.807 85 K HN 0.705 nan 8.250 nan 0.000 0.358 86 E N 5.294 125.554 120.200 0.100 0.000 2.304 86 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 86 E C -1.143 175.548 176.600 0.151 0.000 0.898 86 E CA -1.032 55.441 56.400 0.122 0.000 0.764 86 E CB 1.247 31.003 29.700 0.094 0.000 1.216 86 E HN 0.298 nan 8.360 nan 0.000 0.419 87 L N 2.498 123.818 121.223 0.162 0.000 2.331 87 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 87 L C -0.026 176.925 176.870 0.134 0.000 1.022 87 L CA -1.122 53.824 54.840 0.176 0.000 0.812 87 L CB 1.008 43.164 42.059 0.161 0.000 1.257 87 L HN 0.434 nan 8.230 nan 0.000 0.435 88 L N 1.976 123.287 121.223 0.147 0.000 2.376 88 L HA 0.376 4.716 4.340 -0.000 0.000 0.267 88 L C 0.653 177.601 176.870 0.131 0.000 1.035 88 L CA -0.220 54.688 54.840 0.113 0.000 0.800 88 L CB 1.353 43.468 42.059 0.093 0.000 1.290 88 L HN 0.661 nan 8.230 nan 0.000 0.462 89 I N -2.471 118.162 120.570 0.105 0.000 4.244 89 I HA 0.315 4.485 4.170 -0.000 0.000 0.318 89 I C 0.691 176.869 176.117 0.101 0.000 1.282 89 I CA -0.451 60.920 61.300 0.118 0.000 1.276 89 I CB -0.429 37.636 38.000 0.108 0.000 1.183 89 I HN 0.364 nan 8.210 nan 0.000 0.431 90 K N 1.705 122.127 120.400 0.036 0.000 1.929 90 K HA -0.131 4.189 4.320 -0.000 0.000 0.545 90 K C 0.633 177.167 176.600 -0.110 0.000 1.695 90 K CA 1.731 57.991 56.287 -0.045 0.000 1.020 90 K CB -1.755 30.723 32.500 -0.038 0.000 1.614 90 K HN 1.360 nan 8.250 nan 0.000 0.730 91 G N 0.127 108.799 108.800 -0.213 0.000 3.284 91 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.665 91 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.665 91 G C 1.220 176.109 174.900 -0.018 0.000 0.894 91 G CA 0.140 45.001 45.100 -0.399 0.000 0.838 91 G HN 0.552 nan 8.290 nan 0.000 0.501 92 I N 2.422 123.025 120.570 0.054 0.000 3.616 92 I HA -0.304 3.866 4.170 -0.000 0.000 0.136 92 I C 2.790 179.022 176.117 0.192 0.000 0.799 92 I CA 2.200 63.570 61.300 0.118 0.000 1.123 92 I CB -0.581 37.479 38.000 0.100 0.000 0.896 92 I HN 0.765 nan 8.210 nan 0.000 0.355 93 G N -0.194 108.725 108.800 0.199 0.000 3.028 93 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.205 93 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.205 93 G C -0.159 174.760 174.900 0.032 0.000 1.182 93 G CA -0.020 45.127 45.100 0.080 0.000 0.860 93 G HN 0.214 nan 8.290 nan 0.000 0.507 94 Y N 0.859 121.135 120.300 -0.040 0.000 2.359 94 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 94 Y C 0.999 176.882 175.900 -0.029 0.000 1.058 94 Y CA -1.018 57.053 58.100 -0.047 0.000 1.244 94 Y CB 0.736 39.167 38.460 -0.048 0.000 1.187 94 Y HN 0.346 nan 8.280 nan 0.000 0.510 95 R N 1.033 121.562 120.500 0.048 0.000 2.734 95 R HA 0.963 5.303 4.340 -0.000 0.000 0.271 95 R C -1.961 174.342 176.300 0.005 0.000 1.021 95 R CA -1.337 54.782 56.100 0.031 0.000 0.893 95 R CB 1.432 31.738 30.300 0.011 0.000 1.244 95 R HN 0.559 nan 8.270 nan 0.000 0.464 96 A N 1.768 124.592 122.820 0.007 0.000 2.319 96 A HA 0.578 4.898 4.320 -0.000 0.000 0.310 96 A C -0.873 176.705 177.584 -0.010 0.000 1.152 96 A CA -0.835 51.195 52.037 -0.011 0.000 0.783 96 A CB 1.278 20.271 19.000 -0.012 0.000 1.184 96 A HN 0.655 nan 8.150 nan 0.000 0.474 97 R N 2.633 123.122 120.500 -0.018 0.000 2.664 97 R HA 0.619 4.959 4.340 -0.000 0.000 0.286 97 R C -1.844 174.450 176.300 -0.009 0.000 0.967 97 R CA -0.772 55.323 56.100 -0.008 0.000 0.933 97 R CB 1.239 31.535 30.300 -0.007 0.000 1.146 97 R HN 0.558 nan 8.270 nan 0.000 0.468 98 L N 4.225 125.454 121.223 0.010 0.000 2.265 98 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 98 L C -0.709 176.180 176.870 0.030 0.000 1.033 98 L CA -0.340 54.515 54.840 0.026 0.000 0.814 98 L CB 1.845 43.934 42.059 0.050 0.000 1.203 98 L HN 0.346 nan 8.230 nan 0.000 0.423 99 V N 6.299 126.233 119.914 0.033 0.000 2.217 99 V HA 0.574 4.694 4.120 -0.000 0.000 0.264 99 V C 1.046 177.169 176.094 0.048 0.000 1.107 99 V CA 0.581 62.901 62.300 0.034 0.000 0.913 99 V CB -0.198 31.640 31.823 0.025 0.000 1.153 99 V HN 1.061 nan 8.190 nan 0.000 0.469 100 G N 4.931 113.759 108.800 0.047 0.000 4.163 100 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.300 100 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.300 100 G C 0.845 175.786 174.900 0.068 0.000 1.488 100 G CA 0.632 45.762 45.100 0.049 0.000 1.052 100 G HN 0.520 nan 8.290 nan 0.000 0.687 101 R N 1.123 121.674 120.500 0.085 0.000 2.549 101 R HA 0.605 4.945 4.340 -0.000 0.000 0.344 101 R C 0.565 176.989 176.300 0.207 0.000 0.979 101 R CA 0.604 56.772 56.100 0.114 0.000 1.140 101 R CB 1.073 31.414 30.300 0.069 0.000 1.377 101 R HN 0.763 nan 8.270 nan 0.000 0.541 102 A N 0.982 123.910 122.820 0.181 0.000 2.325 102 A HA 0.520 4.840 4.320 -0.000 0.000 0.333 102 A C -0.951 176.687 177.584 0.089 0.000 1.155 102 A CA -0.554 51.605 52.037 0.203 0.000 0.814 102 A CB 1.037 20.102 19.000 0.109 0.000 1.206 102 A HN 0.130 nan 8.150 nan 0.000 0.482 103 L N 0.618 121.763 121.223 -0.130 0.000 2.421 103 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 103 L C 0.148 176.905 176.870 -0.189 0.000 1.122 103 L CA 0.228 54.859 54.840 -0.349 0.000 0.804 103 L CB 1.071 42.548 42.059 -0.970 0.000 1.150 103 L HN 0.752 nan 8.230 nan 0.000 0.457 104 E N 4.013 124.130 120.200 -0.138 0.000 2.448 104 E HA 0.219 4.569 4.350 -0.000 0.000 0.288 104 E C -1.927 174.636 176.600 -0.062 0.000 0.936 104 E CA -0.558 55.797 56.400 -0.074 0.000 0.809 104 E CB 0.946 30.625 29.700 -0.035 0.000 1.408 104 E HN 0.437 nan 8.360 nan 0.000 0.393 105 L N 2.535 123.726 121.223 -0.053 0.000 2.375 105 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 105 L C 0.449 177.295 176.870 -0.041 0.000 1.107 105 L CA -0.050 54.767 54.840 -0.039 0.000 0.806 105 L CB 1.228 43.276 42.059 -0.019 0.000 1.146 105 L HN 0.481 nan 8.230 nan 0.000 0.447 106 T N 1.937 116.441 114.554 -0.083 0.000 3.141 106 T HA 0.394 4.744 4.350 -0.000 0.000 0.377 106 T C -0.207 174.292 174.700 -0.334 0.000 1.258 106 T CA -0.420 61.591 62.100 -0.148 0.000 1.263 106 T CB 0.646 69.445 68.868 -0.115 0.000 1.066 106 T HN 0.389 nan 8.240 nan 0.000 0.546 107 V N -0.184 119.459 119.914 -0.451 0.000 2.340 107 V HA 0.818 4.938 4.120 -0.000 0.000 0.277 107 V C 1.056 176.476 176.094 -1.124 0.000 1.017 107 V CA -0.023 61.722 62.300 -0.925 0.000 0.820 107 V CB 0.347 31.998 31.823 -0.286 0.000 1.028 107 V HN 0.820 nan 8.190 nan 0.000 0.436 108 G N 3.904 111.988 108.800 -1.194 0.000 2.650 108 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.245 108 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.245 108 G C -0.056 174.643 174.900 -0.335 0.000 1.044 108 G CA 1.290 46.021 45.100 -0.616 0.000 0.669 108 G HN 0.822 nan 8.290 nan 0.000 0.548 109 F N 2.153 122.039 119.950 -0.107 0.000 2.471 109 F HA 0.452 4.979 4.527 -0.000 0.000 0.353 109 F C 1.957 177.727 175.800 -0.051 0.000 1.113 109 F CA -0.423 57.549 58.000 -0.046 0.000 1.262 109 F CB 0.925 39.916 39.000 -0.015 0.000 1.146 109 F HN 0.166 nan 8.300 nan 0.000 0.578 110 S N 0.627 116.428 115.700 0.169 0.000 2.374 110 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 110 S C 0.519 175.123 174.600 0.007 0.000 1.037 110 S CA 1.216 59.442 58.200 0.043 0.000 1.024 110 S CB -0.864 62.349 63.200 0.023 0.000 0.861 110 S HN 0.701 nan 8.310 nan 0.000 0.456 111 H N 3.478 122.588 119.070 0.066 0.000 2.623 111 H HA 0.391 4.947 4.556 -0.000 0.000 0.299 111 H C -2.512 172.857 175.328 0.068 0.000 1.052 111 H CA -2.106 53.966 56.048 0.039 0.000 1.231 111 H CB 0.922 30.692 29.762 0.013 0.000 1.389 111 H HN 0.295 nan 8.280 nan 0.000 0.469 112 P HA -0.062 nan 4.420 nan 0.000 0.266 112 P C -0.250 177.110 177.300 0.100 0.000 1.215 112 P CA -0.090 63.070 63.100 0.100 0.000 0.763 112 P CB 0.916 32.635 31.700 0.033 0.000 0.806 113 V N 5.175 125.155 119.914 0.110 0.000 2.458 113 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 113 V C 0.924 177.029 176.094 0.018 0.000 1.009 113 V CA 0.218 62.561 62.300 0.073 0.000 1.091 113 V CB 0.575 32.464 31.823 0.110 0.000 0.960 113 V HN 0.312 nan 8.190 nan 0.000 0.476 114 V N 6.152 126.068 119.914 0.003 0.000 2.483 114 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 114 V C -0.121 175.958 176.094 -0.025 0.000 1.035 114 V CA -0.452 61.838 62.300 -0.017 0.000 0.896 114 V CB 2.078 33.899 31.823 -0.003 0.000 0.986 114 V HN 0.593 nan 8.190 nan 0.000 0.447 115 V N 4.494 124.372 119.914 -0.059 0.000 2.447 115 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 115 V C 0.121 176.239 176.094 0.039 0.000 1.021 115 V CA -0.690 61.590 62.300 -0.034 0.000 0.850 115 V CB 1.611 33.380 31.823 -0.090 0.000 1.005 115 V HN 0.964 nan 8.190 nan 0.000 0.426 116 E N 8.191 128.456 120.200 0.109 0.000 2.422 116 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 116 E C -2.545 174.262 176.600 0.345 0.000 1.108 116 E CA -1.220 55.290 56.400 0.184 0.000 0.943 116 E CB 1.453 31.217 29.700 0.107 0.000 0.961 116 E HN 0.412 nan 8.360 nan 0.000 0.443 117 P HA 0.318 nan 4.420 nan 0.000 0.300 117 P C -2.543 174.760 177.300 0.004 0.000 1.356 117 P CA -1.785 61.387 63.100 0.120 0.000 0.823 117 P CB 0.929 32.577 31.700 -0.087 0.000 0.934 118 P HA 0.044 nan 4.420 nan 0.000 0.269 118 P C 0.090 177.361 177.300 -0.048 0.000 1.209 118 P CA 0.078 63.171 63.100 -0.012 0.000 0.776 118 P CB 0.799 32.499 31.700 -0.000 0.000 0.876 119 E N 1.150 121.333 120.200 -0.028 0.000 2.463 119 E HA 0.211 4.561 4.350 -0.000 0.000 0.248 119 E C 0.848 177.423 176.600 -0.041 0.000 1.106 119 E CA 0.593 56.973 56.400 -0.033 0.000 0.946 119 E CB -1.138 28.551 29.700 -0.017 0.000 0.971 119 E HN 0.781 nan 8.360 nan 0.000 0.478 120 G N 4.179 112.944 108.800 -0.059 0.000 2.173 120 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.142 120 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.142 120 G C -0.090 174.762 174.900 -0.081 0.000 1.019 120 G CA -0.302 44.767 45.100 -0.053 0.000 0.699 120 G HN 0.519 nan 8.290 nan 0.000 0.495 121 I N 0.974 121.460 120.570 -0.140 0.000 2.828 121 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 121 I C -0.486 175.432 176.117 -0.332 0.000 1.101 121 I CA -0.869 60.295 61.300 -0.227 0.000 1.031 121 I CB 2.654 40.482 38.000 -0.288 0.000 1.231 121 I HN 0.080 nan 8.210 nan 0.000 0.427 122 T N 3.228 117.563 114.554 -0.364 0.000 2.971 122 T HA 0.523 4.873 4.350 -0.000 0.000 0.304 122 T C -0.782 173.731 174.700 -0.311 0.000 1.038 122 T CA -0.583 61.320 62.100 -0.330 0.000 1.007 122 T CB 1.132 69.925 68.868 -0.125 0.000 1.055 122 T HN 0.126 nan 8.240 nan 0.000 0.451 123 F N 1.271 121.239 119.950 0.030 0.000 2.379 123 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 123 F C 1.043 176.861 175.800 0.031 0.000 1.096 123 F CA -0.778 57.242 58.000 0.034 0.000 1.105 123 F CB 1.194 40.214 39.000 0.033 0.000 1.189 123 F HN 0.441 nan 8.300 nan 0.000 0.515 124 E N 0.973 121.321 120.200 0.247 0.000 2.293 124 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 124 E C -1.349 175.321 176.600 0.116 0.000 0.879 124 E CA -0.749 55.736 56.400 0.142 0.000 0.756 124 E CB 2.917 32.678 29.700 0.101 0.000 1.208 124 E HN 0.311 nan 8.360 nan 0.000 0.428 125 V N 2.933 122.896 119.914 0.082 0.000 2.405 125 V HA 0.223 4.343 4.120 -0.000 0.000 0.253 125 V C -2.308 173.814 176.094 0.047 0.000 0.963 125 V CA -1.166 61.170 62.300 0.060 0.000 1.003 125 V CB 0.400 32.252 31.823 0.047 0.000 1.251 125 V HN 0.520 nan 8.190 nan 0.000 0.520 126 P HA 0.442 nan 4.420 nan 0.000 0.280 126 P C -0.251 177.069 177.300 0.033 0.000 1.386 126 P CA 0.334 63.456 63.100 0.036 0.000 0.899 126 P CB 0.449 32.170 31.700 0.036 0.000 1.098 127 E N 3.158 123.374 120.200 0.028 0.000 7.525 127 E HA -0.069 4.281 4.350 -0.000 0.000 0.334 127 E C -2.269 174.347 176.600 0.027 0.000 0.697 127 E CA -0.524 55.891 56.400 0.025 0.000 1.326 127 E CB -0.930 28.785 29.700 0.025 0.000 0.925 127 E HN 0.380 nan 8.360 nan 0.000 0.262 128 P HA -0.141 nan 4.420 nan 0.000 0.250 128 P C 0.537 177.855 177.300 0.030 0.000 1.239 128 P CA 1.316 64.431 63.100 0.024 0.000 0.756 128 P CB -0.169 31.541 31.700 0.018 0.000 1.013 129 T N -4.111 110.464 114.554 0.034 0.000 3.252 129 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 129 T C 0.459 175.187 174.700 0.048 0.000 1.013 129 T CA -0.542 61.584 62.100 0.042 0.000 0.914 129 T CB 0.153 69.043 68.868 0.036 0.000 1.131 129 T HN -0.043 nan 8.240 nan 0.000 0.529 130 R N 0.853 121.382 120.500 0.049 0.000 2.512 130 R HA 0.553 4.893 4.340 -0.000 0.000 0.291 130 R C -1.691 174.648 176.300 0.065 0.000 1.097 130 R CA -0.433 55.702 56.100 0.059 0.000 0.940 130 R CB 2.537 32.868 30.300 0.053 0.000 1.198 130 R HN 0.141 nan 8.270 nan 0.000 0.429 131 V N 3.158 123.119 119.914 0.078 0.000 2.630 131 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 131 V C 0.091 176.260 176.094 0.126 0.000 1.046 131 V CA -0.729 61.626 62.300 0.092 0.000 0.934 131 V CB 2.010 33.872 31.823 0.065 0.000 1.003 131 V HN 0.577 nan 8.190 nan 0.000 0.451 132 R N 2.322 122.918 120.500 0.159 0.000 2.538 132 R HA 0.673 5.013 4.340 -0.000 0.000 0.292 132 R C -2.118 174.302 176.300 0.199 0.000 1.008 132 R CA -0.420 55.773 56.100 0.155 0.000 0.896 132 R CB 2.215 32.580 30.300 0.107 0.000 1.187 132 R HN 0.534 nan 8.270 nan 0.000 0.440 133 V N 3.507 123.528 119.914 0.179 0.000 2.334 133 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 133 V C -0.383 175.750 176.094 0.065 0.000 1.016 133 V CA -0.443 61.937 62.300 0.133 0.000 0.832 133 V CB 1.588 33.515 31.823 0.174 0.000 0.999 133 V HN 0.769 nan 8.190 nan 0.000 0.439 134 S N 3.008 118.718 115.700 0.018 0.000 2.537 134 S HA 0.961 5.431 4.470 -0.000 0.000 0.301 134 S C 0.276 174.882 174.600 0.009 0.000 1.092 134 S CA -0.410 57.809 58.200 0.031 0.000 1.048 134 S CB 2.027 65.240 63.200 0.022 0.000 1.053 134 S HN 1.140 nan 8.310 nan 0.000 0.501 135 G N 0.013 108.850 108.800 0.061 0.000 2.523 135 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 135 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 135 G C -0.063 174.908 174.900 0.119 0.000 1.450 135 G CA -0.862 44.268 45.100 0.050 0.000 0.790 135 G HN 0.592 nan 8.290 nan 0.000 0.496 136 I N -0.357 120.261 120.570 0.081 0.000 2.584 136 I HA 0.016 4.186 4.170 -0.000 0.000 0.255 136 I C 1.911 178.115 176.117 0.145 0.000 1.145 136 I CA 0.312 61.676 61.300 0.106 0.000 1.462 136 I CB -0.060 37.969 38.000 0.049 0.000 1.102 136 I HN 0.503 nan 8.210 nan 0.000 0.433 137 D N 1.530 121.968 120.400 0.063 0.000 1.585 137 D HA -0.175 4.465 4.640 -0.000 0.000 0.318 137 D C 1.496 177.709 176.300 -0.144 0.000 1.129 137 D CA 1.772 55.764 54.000 -0.013 0.000 0.954 137 D CB 0.514 41.283 40.800 -0.053 0.000 1.611 137 D HN 0.120 nan 8.370 nan 0.000 0.555 138 K N -1.826 118.381 120.400 -0.321 0.000 2.909 138 K HA -0.161 4.159 4.320 -0.000 0.000 0.281 138 K C 1.448 177.821 176.600 -0.377 0.000 2.963 138 K CA 1.184 57.045 56.287 -0.710 0.000 1.574 138 K CB -1.268 30.864 32.500 -0.613 0.000 3.180 138 K HN 0.145 nan 8.250 nan 0.000 0.307 139 Q N 1.951 121.612 119.800 -0.231 0.000 2.124 139 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 139 Q C 1.803 177.746 176.000 -0.095 0.000 0.977 139 Q CA 2.361 58.082 55.803 -0.136 0.000 0.850 139 Q CB -0.274 28.411 28.738 -0.090 0.000 0.901 139 Q HN 0.458 nan 8.270 nan 0.000 0.429 140 K N 0.483 120.830 120.400 -0.089 0.000 2.063 140 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 140 K C 1.808 178.383 176.600 -0.041 0.000 1.048 140 K CA 1.850 58.106 56.287 -0.051 0.000 0.928 140 K CB -0.153 32.319 32.500 -0.046 0.000 0.713 140 K HN 0.238 nan 8.250 nan 0.000 0.442 141 V N 0.194 120.067 119.914 -0.069 0.000 2.223 141 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 141 V C 2.440 178.526 176.094 -0.015 0.000 1.045 141 V CA 2.062 64.341 62.300 -0.034 0.000 1.000 141 V CB -1.799 29.997 31.823 -0.045 0.000 0.635 141 V HN 0.511 nan 8.190 nan 0.000 0.445 142 G N -0.450 108.312 108.800 -0.063 0.000 2.596 142 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.223 142 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.223 142 G C 1.533 176.448 174.900 0.026 0.000 1.120 142 G CA 1.734 46.810 45.100 -0.040 0.000 0.752 142 G HN 0.602 nan 8.290 nan 0.000 0.596 143 Q N 0.081 119.892 119.800 0.019 0.000 1.916 143 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 143 Q C 2.680 178.727 176.000 0.078 0.000 0.983 143 Q CA 1.809 57.638 55.803 0.043 0.000 0.846 143 Q CB -0.818 27.933 28.738 0.022 0.000 0.909 143 Q HN 0.188 nan 8.270 nan 0.000 0.427 144 V N 1.421 121.381 119.914 0.078 0.000 2.511 144 V HA -0.374 3.746 4.120 -0.000 0.000 0.257 144 V C 2.191 178.385 176.094 0.166 0.000 1.088 144 V CA 1.874 64.249 62.300 0.124 0.000 1.098 144 V CB -1.503 30.401 31.823 0.135 0.000 0.674 144 V HN 0.544 nan 8.190 nan 0.000 0.470 145 A N -0.067 122.858 122.820 0.174 0.000 1.832 145 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 145 A C 2.518 180.233 177.584 0.219 0.000 1.200 145 A CA 2.126 54.312 52.037 0.247 0.000 0.610 145 A CB -1.149 18.047 19.000 0.327 0.000 0.842 145 A HN 0.627 nan 8.150 nan 0.000 0.444 146 A N 0.539 123.498 122.820 0.231 0.000 1.894 146 A HA -0.374 3.946 4.320 -0.000 0.000 0.220 146 A C 1.892 179.507 177.584 0.053 0.000 1.237 146 A CA 2.400 54.512 52.037 0.126 0.000 0.660 146 A CB -1.490 17.581 19.000 0.120 0.000 0.835 146 A HN 0.782 nan 8.150 nan 0.000 0.461 147 N N -0.407 118.335 118.700 0.070 0.000 2.000 147 N HA -0.167 4.573 4.740 -0.000 0.000 0.198 147 N C 1.627 177.162 175.510 0.041 0.000 1.057 147 N CA 1.477 54.558 53.050 0.052 0.000 0.858 147 N CB -0.363 38.165 38.487 0.069 0.000 1.057 147 N HN 0.357 nan 8.380 nan 0.000 0.423 148 I N 1.615 122.222 120.570 0.062 0.000 2.300 148 I HA -0.254 3.916 4.170 -0.000 0.000 0.252 148 I C 2.385 178.506 176.117 0.008 0.000 1.119 148 I CA 1.497 62.814 61.300 0.028 0.000 1.384 148 I CB -0.821 37.205 38.000 0.042 0.000 1.062 148 I HN 0.351 nan 8.210 nan 0.000 0.426 149 R N 0.781 121.278 120.500 -0.006 0.000 2.290 149 R HA 0.242 4.582 4.340 -0.000 0.000 0.197 149 R C 2.078 178.323 176.300 -0.090 0.000 0.913 149 R CA 0.880 56.932 56.100 -0.080 0.000 1.040 149 R CB -0.362 29.818 30.300 -0.201 0.000 0.992 149 R HN 0.084 nan 8.270 nan 0.000 0.500 150 A N 1.961 124.754 122.820 -0.046 0.000 2.015 150 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 150 A C 1.982 179.574 177.584 0.013 0.000 1.163 150 A CA 0.883 52.902 52.037 -0.032 0.000 0.646 150 A CB -0.390 18.603 19.000 -0.011 0.000 0.806 150 A HN 0.283 nan 8.150 nan 0.000 0.448 151 I N -0.935 119.660 120.570 0.041 0.000 2.185 151 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 151 I C 0.791 177.035 176.117 0.211 0.000 1.088 151 I CA 1.298 62.675 61.300 0.128 0.000 1.347 151 I CB -0.907 37.162 38.000 0.116 0.000 1.041 151 I HN 0.143 nan 8.210 nan 0.000 0.415 152 R N 1.941 122.494 120.500 0.088 0.000 2.468 152 R HA 0.234 4.574 4.340 -0.000 0.000 0.302 152 R C -0.349 175.910 176.300 -0.068 0.000 1.041 152 R CA -0.515 55.617 56.100 0.053 0.000 0.899 152 R CB 1.517 31.830 30.300 0.023 0.000 1.167 152 R HN 0.368 nan 8.270 nan 0.000 0.483 153 K N 2.928 123.295 120.400 -0.055 0.000 2.336 153 K HA 0.156 4.476 4.320 -0.000 0.000 0.262 153 K C -1.961 174.494 176.600 -0.242 0.000 0.992 153 K CA -0.966 55.239 56.287 -0.137 0.000 0.927 153 K CB 0.473 32.926 32.500 -0.079 0.000 0.956 153 K HN 0.046 nan 8.250 nan 0.000 0.495 154 P HA -0.128 nan 4.420 nan 0.000 0.197 154 P C 0.417 177.543 177.300 -0.291 0.000 1.043 154 P CA 0.315 63.062 63.100 -0.588 0.000 0.815 154 P CB -0.169 31.037 31.700 -0.824 0.000 0.666 155 S N -1.006 114.578 115.700 -0.193 0.000 3.423 155 S HA 0.119 4.589 4.470 -0.000 0.000 0.274 155 S C 0.067 174.628 174.600 -0.065 0.000 1.575 155 S CA 0.791 58.922 58.200 -0.115 0.000 1.178 155 S CB -0.896 62.206 63.200 -0.164 0.000 0.735 155 S HN 0.516 nan 8.310 nan 0.000 0.442 156 A N 0.957 123.761 122.820 -0.028 0.000 1.450 156 A HA 0.281 4.601 4.320 -0.000 0.000 0.227 156 A C -0.419 177.235 177.584 0.116 0.000 1.628 156 A CA -0.118 51.940 52.037 0.035 0.000 1.646 156 A CB -1.284 17.728 19.000 0.020 0.000 0.563 156 A HN 1.669 nan 8.150 nan 0.000 0.764 157 Y N 4.127 124.405 120.300 -0.037 0.000 3.029 157 Y HA -0.262 4.288 4.550 -0.000 0.000 0.220 157 Y C 0.839 176.828 175.900 0.149 0.000 1.079 157 Y CA 2.156 60.292 58.100 0.059 0.000 0.772 157 Y CB -1.927 36.587 38.460 0.091 0.000 1.094 157 Y HN 0.992 nan 8.280 nan 0.000 0.423 158 H N -0.477 118.636 119.070 0.073 0.000 3.988 158 H HA -0.168 4.388 4.556 -0.000 0.000 0.248 158 H C 0.822 176.139 175.328 -0.017 0.000 0.591 158 H CA 1.180 57.228 56.048 0.000 0.000 0.715 158 H CB -0.104 29.598 29.762 -0.100 0.000 1.148 158 H HN 0.661 nan 8.280 nan 0.000 0.302 159 E N 0.941 121.200 120.200 0.099 0.000 0.558 159 E HA -0.067 4.283 4.350 -0.000 0.000 0.138 159 E C -0.806 175.798 176.600 0.007 0.000 2.522 159 E CA 0.947 57.356 56.400 0.015 0.000 1.529 159 E CB -0.642 29.050 29.700 -0.013 0.000 0.411 159 E HN 0.694 nan 8.360 nan 0.000 0.907 160 K N 0.877 121.234 120.400 -0.072 0.000 2.627 160 K HA 0.748 5.068 4.320 -0.000 0.000 0.269 160 K C 0.930 177.481 176.600 -0.081 0.000 1.029 160 K CA -0.400 55.764 56.287 -0.204 0.000 1.026 160 K CB 0.780 32.890 32.500 -0.650 0.000 1.350 160 K HN 0.935 nan 8.250 nan 0.000 0.506 161 G N -0.480 108.148 108.800 -0.287 0.000 2.306 161 G HA2 0.032 3.992 3.960 -0.000 0.000 0.262 161 G HA3 0.032 3.992 3.960 -0.000 0.000 0.262 161 G C -1.388 173.429 174.900 -0.138 0.000 1.263 161 G CA -0.627 44.332 45.100 -0.234 0.000 1.088 161 G HN 0.546 nan 8.290 nan 0.000 0.489 162 I N 1.205 121.611 120.570 -0.273 0.000 2.493 162 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 162 I C -0.927 175.032 176.117 -0.264 0.000 1.045 162 I CA -0.552 60.674 61.300 -0.123 0.000 1.106 162 I CB 1.264 39.215 38.000 -0.081 0.000 1.216 162 I HN 0.409 nan 8.210 nan 0.000 0.459 163 Y N 4.290 124.554 120.300 -0.061 0.000 2.335 163 Y HA 0.299 4.849 4.550 -0.000 0.000 0.323 163 Y C 0.941 176.876 175.900 0.057 0.000 1.224 163 Y CA -0.176 57.899 58.100 -0.041 0.000 1.241 163 Y CB 0.772 39.228 38.460 -0.006 0.000 1.235 163 Y HN 0.382 nan 8.280 nan 0.000 0.492 164 Y N 0.874 121.269 120.300 0.159 0.000 2.138 164 Y HA 0.110 4.660 4.550 -0.000 0.000 0.286 164 Y C 1.544 177.507 175.900 0.104 0.000 1.115 164 Y CA 0.789 58.951 58.100 0.103 0.000 1.105 164 Y CB 0.148 38.654 38.460 0.076 0.000 1.004 164 Y HN 0.653 nan 8.280 nan 0.000 0.494 165 A N -0.482 122.518 122.820 0.300 0.000 2.356 165 A HA 0.182 4.502 4.320 -0.000 0.000 0.222 165 A C 0.038 177.710 177.584 0.148 0.000 2.887 165 A CA 0.162 52.297 52.037 0.165 0.000 1.648 165 A CB -1.339 17.727 19.000 0.110 0.000 0.172 165 A HN 0.347 nan 8.150 nan 0.000 0.612 166 G N 0.460 109.388 108.800 0.214 0.000 2.379 166 G HA2 0.528 4.488 3.960 -0.000 0.000 0.327 166 G HA3 0.528 4.488 3.960 -0.000 0.000 0.327 166 G C -0.195 174.803 174.900 0.163 0.000 1.145 166 G CA -0.392 44.814 45.100 0.177 0.000 0.905 166 G HN 0.240 nan 8.290 nan 0.000 0.466 167 E N 1.690 121.957 120.200 0.111 0.000 2.604 167 E HA -0.012 4.338 4.350 -0.000 0.000 0.267 167 E C -1.405 175.275 176.600 0.132 0.000 0.970 167 E CA -0.023 56.432 56.400 0.091 0.000 0.956 167 E CB 0.647 30.389 29.700 0.070 0.000 0.939 167 E HN 0.444 nan 8.360 nan 0.000 0.465 168 P HA 0.000 nan 4.420 nan 0.000 0.216 168 P CA 0.000 63.220 63.100 0.200 0.000 0.800 168 P CB 0.000 31.783 31.700 0.139 0.000 0.726