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 3jqj_1_E DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 10 R N 1.837 122.331 120.500 -0.011 0.000 2.537 10 R HA 0.441 4.781 4.340 -0.000 0.000 0.280 10 R C -2.133 174.158 176.300 -0.015 0.000 1.058 10 R CA -0.790 55.303 56.100 -0.012 0.000 1.057 10 R CB 0.358 30.651 30.300 -0.011 0.000 0.973 10 R HN 0.160 nan 8.270 nan 0.000 0.438 11 P HA 0.044 nan 4.420 nan 0.000 0.266 11 P C -1.289 175.995 177.300 -0.027 0.000 1.195 11 P CA 0.194 63.279 63.100 -0.024 0.000 0.768 11 P CB 0.548 32.233 31.700 -0.026 0.000 0.838 12 R N 1.235 121.715 120.500 -0.033 0.000 2.664 12 R HA 0.528 4.867 4.340 -0.000 0.000 0.266 12 R C -1.262 175.002 176.300 -0.060 0.000 1.046 12 R CA -0.947 55.130 56.100 -0.039 0.000 0.885 12 R CB 0.961 31.247 30.300 -0.023 0.000 1.254 12 R HN 0.329 nan 8.270 nan 0.000 0.465 13 M N 3.616 123.163 119.600 -0.088 0.000 2.094 13 M HA 0.219 4.699 4.480 -0.000 0.000 0.348 13 M C -0.703 175.559 176.300 -0.063 0.000 1.267 13 M CA -0.784 54.410 55.300 -0.177 0.000 1.125 13 M CB 1.161 33.603 32.600 -0.264 0.000 1.527 13 M HN 0.557 nan 8.290 nan 0.000 0.447 14 V N 4.407 124.338 119.914 0.028 0.000 2.726 14 V HA -0.139 3.981 4.120 -0.000 0.000 0.304 14 V C 0.482 176.687 176.094 0.186 0.000 1.115 14 V CA 0.570 62.940 62.300 0.117 0.000 1.264 14 V CB -0.107 31.804 31.823 0.147 0.000 0.867 14 V HN 0.746 nan 8.190 nan 0.000 0.498 15 D N 4.394 124.850 120.400 0.093 0.000 2.338 15 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 15 D C 0.487 176.819 176.300 0.052 0.000 1.237 15 D CA -0.060 53.986 54.000 0.077 0.000 0.883 15 D CB 1.260 42.082 40.800 0.037 0.000 1.087 15 D HN 0.430 nan 8.370 nan 0.000 0.485 16 V N 1.151 121.092 119.914 0.044 0.000 3.159 16 V HA 0.154 4.274 4.120 -0.000 0.000 0.333 16 V C 1.535 177.617 176.094 -0.020 0.000 1.424 16 V CA -0.120 62.164 62.300 -0.027 0.000 1.125 16 V CB -0.074 31.663 31.823 -0.143 0.000 1.075 16 V HN 0.387 nan 8.190 nan 0.000 0.482 17 T N 1.445 116.003 114.554 0.008 0.000 2.665 17 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 17 T C 1.374 176.073 174.700 -0.002 0.000 1.035 17 T CA 2.620 64.724 62.100 0.007 0.000 1.151 17 T CB -0.223 68.653 68.868 0.014 0.000 0.862 17 T HN 0.714 nan 8.240 nan 0.000 0.438 18 E N 0.447 120.645 120.200 -0.003 0.000 2.445 18 E HA 0.111 4.461 4.350 -0.000 0.000 0.189 18 E C 0.092 176.686 176.600 -0.009 0.000 1.069 18 E CA 0.002 56.399 56.400 -0.004 0.000 0.871 18 E CB 0.236 29.935 29.700 -0.001 0.000 0.991 18 E HN 0.395 nan 8.360 nan 0.000 0.481 19 K N 1.891 122.281 120.400 -0.017 0.000 2.205 19 K HA 0.233 4.553 4.320 -0.000 0.000 0.279 19 K C -2.489 174.100 176.600 -0.019 0.000 1.027 19 K CA -1.959 54.314 56.287 -0.023 0.000 0.932 19 K CB 0.857 33.333 32.500 -0.040 0.000 1.032 19 K HN -0.144 nan 8.250 nan 0.000 0.466 20 P HA -0.054 nan 4.420 nan 0.000 0.268 20 P C -0.756 176.539 177.300 -0.007 0.000 1.205 20 P CA -0.053 63.044 63.100 -0.005 0.000 0.771 20 P CB 0.506 32.207 31.700 0.001 0.000 0.858 21 E N 1.896 122.096 120.200 -0.001 0.000 2.338 21 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 21 E C -0.475 176.136 176.600 0.020 0.000 1.029 21 E CA -0.241 56.160 56.400 0.001 0.000 0.872 21 E CB 0.428 30.132 29.700 0.007 0.000 1.015 21 E HN 0.543 nan 8.360 nan 0.000 0.417 22 T N 1.012 115.580 114.554 0.024 0.000 2.816 22 T HA 0.307 4.657 4.350 -0.000 0.000 0.299 22 T C -0.546 174.210 174.700 0.094 0.000 1.230 22 T CA -0.904 61.235 62.100 0.065 0.000 1.007 22 T CB 0.500 69.401 68.868 0.055 0.000 1.289 22 T HN 0.382 nan 8.240 nan 0.000 0.508 23 F N 2.269 122.221 119.950 0.003 0.000 2.572 23 F HA 0.557 5.084 4.527 -0.000 0.000 0.370 23 F C 0.270 176.076 175.800 0.008 0.000 1.103 23 F CA -0.321 57.684 58.000 0.008 0.000 1.286 23 F CB 0.419 39.428 39.000 0.016 0.000 1.105 23 F HN 0.475 nan 8.300 nan 0.000 0.583 24 R N 4.000 124.011 120.500 -0.816 0.000 2.628 24 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 24 R C -0.947 174.833 176.300 -0.867 0.000 0.980 24 R CA -0.835 54.868 56.100 -0.662 0.000 0.891 24 R CB 1.624 31.736 30.300 -0.312 0.000 1.188 24 R HN 0.777 nan 8.270 nan 0.000 0.450 25 T N -0.140 114.082 114.554 -0.552 0.000 2.923 25 T HA 0.793 5.143 4.350 -0.000 0.000 0.311 25 T C -1.796 172.842 174.700 -0.103 0.000 1.183 25 T CA -0.430 61.496 62.100 -0.290 0.000 1.020 25 T CB 1.633 70.425 68.868 -0.126 0.000 1.165 25 T HN 0.693 nan 8.240 nan 0.000 0.482 26 A N 2.298 125.109 122.820 -0.014 0.000 2.566 26 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 26 A C -0.764 176.871 177.584 0.084 0.000 1.059 26 A CA -0.676 51.377 52.037 0.027 0.000 0.691 26 A CB 1.869 20.851 19.000 -0.029 0.000 1.282 26 A HN 0.769 nan 8.150 nan 0.000 0.401 27 T N 0.913 115.550 114.554 0.138 0.000 2.881 27 T HA 0.799 5.149 4.350 -0.000 0.000 0.290 27 T C -0.175 174.595 174.700 0.117 0.000 1.000 27 T CA 0.247 62.421 62.100 0.124 0.000 0.978 27 T CB 1.651 70.612 68.868 0.153 0.000 0.997 27 T HN 1.736 nan 8.240 nan 0.000 0.443 28 A N 2.590 125.452 122.820 0.070 0.000 2.530 28 A HA 0.976 5.296 4.320 -0.000 0.000 0.288 28 A C -1.002 176.596 177.584 0.023 0.000 1.172 28 A CA -0.927 51.148 52.037 0.063 0.000 0.733 28 A CB 1.671 20.694 19.000 0.038 0.000 1.320 28 A HN 0.900 nan 8.150 nan 0.000 0.419 29 E N -0.763 119.444 120.200 0.011 0.000 2.446 29 E HA 0.802 5.152 4.350 -0.000 0.000 0.276 29 E C -0.867 175.670 176.600 -0.105 0.000 0.969 29 E CA -0.802 55.543 56.400 -0.091 0.000 0.800 29 E CB 2.053 31.682 29.700 -0.118 0.000 1.341 29 E HN 1.591 nan 8.360 nan 0.000 0.460 30 A N 0.792 123.436 122.820 -0.292 0.000 2.606 30 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 30 A C -1.917 175.411 177.584 -0.426 0.000 1.082 30 A CA -0.789 51.151 52.037 -0.162 0.000 0.685 30 A CB 1.041 20.007 19.000 -0.057 0.000 1.284 30 A HN 0.446 nan 8.150 nan 0.000 0.408 31 F N -0.260 119.704 119.950 0.023 0.000 2.588 31 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 31 F C -0.204 175.612 175.800 0.027 0.000 1.069 31 F CA -0.837 57.178 58.000 0.024 0.000 0.931 31 F CB 2.588 41.602 39.000 0.023 0.000 1.260 31 F HN 0.309 nan 8.300 nan 0.000 0.465 32 V N 1.977 122.021 119.914 0.216 0.000 2.443 32 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 32 V C -0.656 175.523 176.094 0.141 0.000 1.021 32 V CA -0.875 61.514 62.300 0.149 0.000 0.848 32 V CB 1.440 33.332 31.823 0.114 0.000 0.998 32 V HN 0.552 nan 8.190 nan 0.000 0.424 33 E N 4.993 125.263 120.200 0.117 0.000 2.289 33 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 33 E C -0.657 175.991 176.600 0.080 0.000 1.032 33 E CA -0.120 56.332 56.400 0.087 0.000 0.854 33 E CB 1.709 31.445 29.700 0.060 0.000 1.046 33 E HN 0.502 nan 8.360 nan 0.000 0.409 34 L N 1.646 122.908 121.223 0.065 0.000 2.330 34 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 34 L C 0.933 177.826 176.870 0.039 0.000 1.013 34 L CA -0.921 53.951 54.840 0.053 0.000 0.816 34 L CB 1.618 43.705 42.059 0.046 0.000 1.287 34 L HN 0.499 nan 8.230 nan 0.000 0.435 35 T N -3.366 111.208 114.554 0.033 0.000 2.862 35 T HA 0.234 4.584 4.350 -0.000 0.000 0.276 35 T C 0.841 175.551 174.700 0.018 0.000 0.974 35 T CA -0.752 61.362 62.100 0.024 0.000 0.966 35 T CB 1.459 70.341 68.868 0.022 0.000 1.072 35 T HN 0.511 nan 8.240 nan 0.000 0.538 36 E N 0.628 120.836 120.200 0.014 0.000 2.110 36 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 36 E C 1.980 178.585 176.600 0.007 0.000 0.988 36 E CA 1.390 57.796 56.400 0.010 0.000 0.804 36 E CB -0.211 29.494 29.700 0.008 0.000 0.745 36 E HN 0.740 nan 8.360 nan 0.000 0.458 37 E N 1.038 121.241 120.200 0.005 0.000 2.051 37 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 37 E C 1.986 178.584 176.600 -0.003 0.000 0.991 37 E CA 1.328 57.728 56.400 -0.000 0.000 0.799 37 E CB -0.335 29.363 29.700 -0.002 0.000 0.748 37 E HN 0.263 nan 8.360 nan 0.000 0.449 38 A N 0.674 123.494 122.820 -0.001 0.000 1.902 38 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 38 A C 2.170 179.756 177.584 0.002 0.000 1.181 38 A CA 1.290 53.324 52.037 -0.004 0.000 0.623 38 A CB -0.654 18.348 19.000 0.003 0.000 0.818 38 A HN 0.261 nan 8.150 nan 0.000 0.443 39 L N -0.217 121.011 121.223 0.009 0.000 2.017 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 39 L C 2.594 179.468 176.870 0.006 0.000 1.073 39 L CA 2.608 57.455 54.840 0.011 0.000 0.745 39 L CB -0.839 41.229 42.059 0.015 0.000 0.894 39 L HN 0.342 nan 8.230 nan 0.000 0.432 40 S N -0.823 114.879 115.700 0.004 0.000 2.370 40 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 40 S C 2.137 176.736 174.600 -0.001 0.000 1.033 40 S CA 1.396 59.597 58.200 0.002 0.000 1.011 40 S CB -0.507 62.693 63.200 0.001 0.000 0.852 40 S HN 0.671 nan 8.310 nan 0.000 0.457 41 A N 1.448 124.265 122.820 -0.004 0.000 1.877 41 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 41 A C 2.271 179.851 177.584 -0.006 0.000 1.186 41 A CA 1.416 53.449 52.037 -0.008 0.000 0.620 41 A CB -0.946 18.045 19.000 -0.015 0.000 0.822 41 A HN 0.581 nan 8.150 nan 0.000 0.443 42 L N -0.260 120.961 121.223 -0.004 0.000 2.013 42 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 42 L C 2.586 179.457 176.870 0.001 0.000 1.073 42 L CA 2.202 57.041 54.840 -0.001 0.000 0.753 42 L CB -0.446 41.616 42.059 0.005 0.000 0.890 42 L HN 0.548 nan 8.230 nan 0.000 0.432 43 E N -0.401 119.801 120.200 0.003 0.000 2.153 43 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 43 E C 1.740 178.340 176.600 0.001 0.000 0.988 43 E CA 0.998 57.400 56.400 0.003 0.000 0.811 43 E CB 0.002 29.704 29.700 0.004 0.000 0.746 43 E HN 0.451 nan 8.360 nan 0.000 0.466 44 K N -0.623 119.777 120.400 -0.001 0.000 2.444 44 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 44 K C 0.837 177.435 176.600 -0.003 0.000 1.024 44 K CA 0.432 56.718 56.287 -0.002 0.000 1.077 44 K CB 0.733 33.231 32.500 -0.003 0.000 0.833 44 K HN 0.255 nan 8.250 nan 0.000 0.517 45 G N -0.185 108.613 108.800 -0.003 0.000 2.184 45 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.206 45 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.206 45 G C 0.402 175.298 174.900 -0.006 0.000 0.995 45 G CA -0.352 44.746 45.100 -0.004 0.000 0.651 45 G HN 0.677 nan 8.290 nan 0.000 0.511 46 G N -2.134 106.661 108.800 -0.008 0.000 2.352 46 G HA2 0.252 4.212 3.960 -0.000 0.000 0.324 46 G HA3 0.252 4.212 3.960 -0.000 0.000 0.324 46 G C 0.445 175.335 174.900 -0.016 0.000 1.249 46 G CA 0.722 45.814 45.100 -0.013 0.000 1.053 46 G HN 1.555 nan 8.290 nan 0.000 0.492 47 V N 0.451 120.352 119.914 -0.022 0.000 3.621 47 V HA 0.565 4.685 4.120 -0.000 0.000 0.285 47 V C 1.718 177.801 176.094 -0.020 0.000 1.346 47 V CA 2.286 64.572 62.300 -0.024 0.000 1.104 47 V CB -0.092 31.710 31.823 -0.035 0.000 0.913 47 V HN 2.864 nan 8.190 nan 0.000 0.432 48 G N 0.533 109.324 108.800 -0.016 0.000 2.273 48 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.162 48 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.162 48 G C 0.637 175.529 174.900 -0.013 0.000 1.006 48 G CA 0.237 45.330 45.100 -0.013 0.000 0.704 48 G HN 0.461 nan 8.290 nan 0.000 0.487 49 K N 0.423 120.814 120.400 -0.015 0.000 2.353 49 K HA 0.507 4.827 4.320 -0.000 0.000 0.195 49 K C 1.163 177.757 176.600 -0.010 0.000 1.031 49 K CA 0.574 56.853 56.287 -0.013 0.000 1.079 49 K CB 1.038 33.528 32.500 -0.018 0.000 0.857 49 K HN 1.252 nan 8.250 nan 0.000 0.535 50 G N 1.584 110.378 108.800 -0.009 0.000 2.384 50 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.668 50 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.668 50 G C -1.772 173.124 174.900 -0.007 0.000 1.280 50 G CA -0.933 44.163 45.100 -0.007 0.000 0.992 50 G HN 0.127 nan 8.290 nan 0.000 0.512 51 D N 0.883 121.281 120.400 -0.004 0.000 2.363 51 D HA 0.304 4.944 4.640 -0.000 0.000 0.263 51 D C -0.677 175.621 176.300 -0.002 0.000 1.258 51 D CA -1.270 52.729 54.000 -0.003 0.000 0.907 51 D CB 1.257 42.056 40.800 -0.001 0.000 1.107 51 D HN -0.001 nan 8.370 nan 0.000 0.495 52 P HA -0.147 nan 4.420 nan 0.000 0.215 52 P C 1.662 178.964 177.300 0.004 0.000 1.157 52 P CA 1.038 64.138 63.100 -0.001 0.000 0.874 52 P CB 0.234 31.933 31.700 -0.002 0.000 0.790 53 L N -1.602 119.623 121.223 0.003 0.000 2.056 53 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 53 L C 2.380 179.250 176.870 0.001 0.000 1.078 53 L CA 1.172 56.013 54.840 0.002 0.000 0.749 53 L CB -1.191 40.870 42.059 0.002 0.000 0.901 53 L HN -0.125 nan 8.230 nan 0.000 0.433 54 V N -0.261 119.654 119.914 0.001 0.000 2.295 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 54 V C 2.478 178.573 176.094 0.001 0.000 1.049 54 V CA 1.574 63.874 62.300 0.001 0.000 1.024 54 V CB -0.233 31.590 31.823 0.000 0.000 0.648 54 V HN 0.197 nan 8.190 nan 0.000 0.447 55 V N 0.220 120.136 119.914 0.002 0.000 2.427 55 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 55 V C 2.658 178.755 176.094 0.006 0.000 1.051 55 V CA 1.857 64.159 62.300 0.004 0.000 1.048 55 V CB -1.105 30.720 31.823 0.004 0.000 0.666 55 V HN 0.550 nan 8.190 nan 0.000 0.456 56 A N -0.799 122.025 122.820 0.007 0.000 1.898 56 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 56 A C 2.262 179.848 177.584 0.002 0.000 1.181 56 A CA 1.747 53.789 52.037 0.008 0.000 0.620 56 A CB -0.523 18.483 19.000 0.011 0.000 0.819 56 A HN 0.491 nan 8.150 nan 0.000 0.442 57 Q N -0.122 119.678 119.800 -0.001 0.000 2.061 57 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 57 Q C 2.072 178.071 176.000 -0.001 0.000 0.984 57 Q CA 1.670 57.470 55.803 -0.004 0.000 0.846 57 Q CB -0.271 28.464 28.738 -0.004 0.000 0.902 57 Q HN 0.697 nan 8.270 nan 0.000 0.421 58 L N 0.053 121.276 121.223 0.001 0.000 2.093 58 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 58 L C 2.553 179.424 176.870 0.003 0.000 1.085 58 L CA 0.932 55.773 54.840 0.002 0.000 0.755 58 L CB -0.537 41.524 42.059 0.003 0.000 0.904 58 L HN 0.189 nan 8.230 nan 0.000 0.435 59 A N 0.170 122.993 122.820 0.004 0.000 1.933 59 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 59 A C 2.372 179.958 177.584 0.003 0.000 1.175 59 A CA 1.739 53.780 52.037 0.006 0.000 0.628 59 A CB -1.186 17.820 19.000 0.010 0.000 0.814 59 A HN 0.450 nan 8.150 nan 0.000 0.444 60 G N 0.009 108.809 108.800 0.001 0.000 2.418 60 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 60 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 60 G C 1.528 176.427 174.900 -0.001 0.000 1.158 60 G CA 1.101 46.200 45.100 -0.002 0.000 0.771 60 G HN 0.481 nan 8.290 nan 0.000 0.545 61 I N 0.288 120.858 120.570 0.000 0.000 2.226 61 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 61 I C 2.713 178.831 176.117 0.002 0.000 1.100 61 I CA 0.707 62.008 61.300 0.002 0.000 1.374 61 I CB -0.206 37.795 38.000 0.003 0.000 1.057 61 I HN 0.126 nan 8.210 nan 0.000 0.413 62 L N 0.452 121.677 121.223 0.002 0.000 2.083 62 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 62 L C 2.807 179.678 176.870 0.002 0.000 1.083 62 L CA 1.259 56.100 54.840 0.003 0.000 0.752 62 L CB -0.639 41.422 42.059 0.003 0.000 0.899 62 L HN 0.238 nan 8.230 nan 0.000 0.433 63 A N -0.112 122.709 122.820 0.001 0.000 1.969 63 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 63 A C 2.530 180.113 177.584 -0.002 0.000 1.169 63 A CA 1.511 53.548 52.037 -0.000 0.000 0.635 63 A CB -0.593 18.407 19.000 -0.000 0.000 0.810 63 A HN 0.394 nan 8.150 nan 0.000 0.445 64 A N 0.048 122.868 122.820 -0.001 0.000 1.902 64 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 64 A C 2.094 179.677 177.584 -0.002 0.000 1.181 64 A CA 1.783 53.819 52.037 -0.002 0.000 0.623 64 A CB -0.408 18.591 19.000 -0.001 0.000 0.818 64 A HN 0.532 nan 8.150 nan 0.000 0.443 65 K N -0.375 120.025 120.400 0.000 0.000 2.211 65 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 65 K C 1.387 177.987 176.600 0.000 0.000 1.050 65 K CA 1.293 57.581 56.287 0.001 0.000 0.945 65 K CB -0.078 32.423 32.500 0.003 0.000 0.732 65 K HN 0.411 nan 8.250 nan 0.000 0.451 66 K N 0.140 120.539 120.400 -0.001 0.000 2.404 66 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 66 K C 1.490 178.087 176.600 -0.004 0.000 1.023 66 K CA 0.239 56.525 56.287 -0.002 0.000 1.094 66 K CB 0.390 32.889 32.500 -0.002 0.000 0.841 66 K HN 0.014 nan 8.250 nan 0.000 0.523 67 T N 1.634 116.186 114.554 -0.004 0.000 2.624 67 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 67 T C 2.028 176.723 174.700 -0.009 0.000 1.041 67 T CA 1.890 63.986 62.100 -0.007 0.000 1.159 67 T CB -0.251 68.614 68.868 -0.006 0.000 0.863 67 T HN 0.389 nan 8.240 nan 0.000 0.434 68 A N 0.946 123.762 122.820 -0.006 0.000 2.070 68 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 68 A C 2.030 179.603 177.584 -0.017 0.000 1.159 68 A CA 1.913 53.943 52.037 -0.011 0.000 0.656 68 A CB -0.589 18.408 19.000 -0.005 0.000 0.800 68 A HN 0.512 nan 8.150 nan 0.000 0.453 69 D N -1.008 119.385 120.400 -0.013 0.000 2.323 69 D HA 0.062 4.702 4.640 -0.000 0.000 0.209 69 D C 1.648 177.939 176.300 -0.014 0.000 0.973 69 D CA 0.592 54.584 54.000 -0.013 0.000 0.874 69 D CB 0.009 40.804 40.800 -0.009 0.000 0.930 69 D HN 0.447 nan 8.370 nan 0.000 0.521 70 L N -0.246 120.968 121.223 -0.014 0.000 2.316 70 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 70 L C 0.247 177.106 176.870 -0.018 0.000 1.070 70 L CA 0.105 54.937 54.840 -0.014 0.000 0.820 70 L CB 0.350 42.402 42.059 -0.012 0.000 0.992 70 L HN -0.021 nan 8.230 nan 0.000 0.466 71 I N 0.834 121.392 120.570 -0.021 0.000 2.306 71 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 71 I C -1.464 174.632 176.117 -0.034 0.000 1.036 71 I CA -2.389 58.896 61.300 -0.025 0.000 1.221 71 I CB 0.414 38.400 38.000 -0.023 0.000 1.385 71 I HN -0.204 nan 8.210 nan 0.000 0.472 72 P HA -0.192 nan 4.420 nan 0.000 0.218 72 P C 1.429 178.690 177.300 -0.065 0.000 1.165 72 P CA 1.746 64.820 63.100 -0.044 0.000 0.922 72 P CB 0.273 31.950 31.700 -0.038 0.000 0.794 73 L N -2.539 118.641 121.223 -0.072 0.000 2.628 73 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 73 L C 1.138 177.914 176.870 -0.158 0.000 1.137 73 L CA -0.545 54.227 54.840 -0.113 0.000 0.909 73 L CB -0.513 41.495 42.059 -0.086 0.000 1.137 73 L HN 0.064 nan 8.230 nan 0.000 0.470 74 C N 0.827 120.069 119.300 -0.097 0.000 2.662 74 C HA 0.111 4.571 4.460 -0.000 0.000 0.420 74 C C 0.803 175.732 174.990 -0.101 0.000 1.314 74 C CA -0.310 58.677 59.018 -0.053 0.000 1.963 74 C CB -0.381 27.350 27.740 -0.016 0.000 2.686 74 C HN 0.357 nan 8.230 nan 0.000 0.609 75 H N 4.613 123.667 119.070 -0.026 0.000 2.646 75 H HA 0.356 4.912 4.556 -0.000 0.000 0.325 75 H C -2.066 173.249 175.328 -0.021 0.000 1.075 75 H CA -0.681 55.353 56.048 -0.023 0.000 1.421 75 H CB 0.272 30.018 29.762 -0.025 0.000 1.461 75 H HN 0.564 nan 8.280 nan 0.000 0.525 76 P HA 0.195 nan 4.420 nan 0.000 0.281 76 P C -1.293 176.036 177.300 0.048 0.000 1.252 76 P CA -0.530 62.593 63.100 0.039 0.000 0.778 76 P CB 0.683 32.393 31.700 0.017 0.000 0.895 77 L N 1.109 122.349 121.223 0.029 0.000 2.556 77 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 77 L C -2.854 174.022 176.870 0.010 0.000 0.955 77 L CA -2.164 52.688 54.840 0.019 0.000 0.850 77 L CB 0.277 42.344 42.059 0.013 0.000 1.398 77 L HN 0.152 nan 8.230 nan 0.000 0.412 78 P HA 0.336 nan 4.420 nan 0.000 0.271 78 P C -1.115 176.189 177.300 0.007 0.000 1.216 78 P CA -0.003 63.102 63.100 0.009 0.000 0.771 78 P CB 1.080 32.787 31.700 0.012 0.000 0.864 79 L N 2.643 123.871 121.223 0.007 0.000 2.295 79 L HA 0.283 4.623 4.340 -0.000 0.000 0.285 79 L C 1.754 178.635 176.870 0.017 0.000 1.035 79 L CA -0.373 54.471 54.840 0.007 0.000 0.806 79 L CB 1.687 43.749 42.059 0.004 0.000 1.214 79 L HN 0.484 nan 8.230 nan 0.000 0.426 80 T N -2.094 112.476 114.554 0.027 0.000 3.037 80 T HA 0.248 4.598 4.350 -0.000 0.000 0.251 80 T C 0.625 175.353 174.700 0.046 0.000 1.079 80 T CA 0.197 62.322 62.100 0.042 0.000 1.067 80 T CB 0.425 69.332 68.868 0.064 0.000 0.948 80 T HN 0.657 nan 8.240 nan 0.000 0.496 81 G N 0.216 109.041 108.800 0.043 0.000 2.753 81 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 81 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 81 G C -1.940 172.979 174.900 0.031 0.000 1.437 81 G CA -0.541 44.586 45.100 0.044 0.000 1.094 81 G HN 0.239 nan 8.290 nan 0.000 0.540 82 V N 1.270 121.199 119.914 0.026 0.000 2.612 82 V HA 0.593 4.713 4.120 -0.000 0.000 0.301 82 V C -0.738 175.367 176.094 0.017 0.000 1.059 82 V CA -0.691 61.620 62.300 0.018 0.000 0.886 82 V CB 1.814 33.644 31.823 0.012 0.000 1.007 82 V HN 0.927 nan 8.190 nan 0.000 0.426 83 E N 3.635 123.845 120.200 0.017 0.000 2.234 83 E HA 0.798 5.148 4.350 -0.000 0.000 0.266 83 E C -1.828 174.775 176.600 0.006 0.000 0.877 83 E CA -0.431 55.977 56.400 0.013 0.000 0.758 83 E CB 2.266 31.977 29.700 0.018 0.000 1.170 83 E HN 0.425 nan 8.360 nan 0.000 0.415 84 V N 4.488 124.402 119.914 0.000 0.000 2.638 84 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 84 V C -0.691 175.396 176.094 -0.011 0.000 1.052 84 V CA -0.832 61.464 62.300 -0.008 0.000 0.885 84 V CB 1.890 33.709 31.823 -0.008 0.000 0.999 84 V HN 0.681 nan 8.190 nan 0.000 0.424 85 R N 3.171 123.658 120.500 -0.021 0.000 2.513 85 R HA 0.807 5.147 4.340 -0.000 0.000 0.301 85 R C -2.088 174.190 176.300 -0.037 0.000 0.968 85 R CA -0.393 55.693 56.100 -0.024 0.000 0.872 85 R CB 2.106 32.392 30.300 -0.022 0.000 1.177 85 R HN 0.524 nan 8.270 nan 0.000 0.444 86 V N 5.108 125.005 119.914 -0.028 0.000 2.407 86 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 86 V C -0.589 175.492 176.094 -0.022 0.000 1.018 86 V CA -0.600 61.681 62.300 -0.032 0.000 0.842 86 V CB 1.391 33.202 31.823 -0.020 0.000 0.996 86 V HN 0.894 nan 8.190 nan 0.000 0.426 87 E N 5.299 125.484 120.200 -0.026 0.000 2.317 87 E HA 0.634 4.984 4.350 -0.000 0.000 0.270 87 E C -1.430 175.173 176.600 0.005 0.000 0.885 87 E CA -0.924 55.471 56.400 -0.008 0.000 0.760 87 E CB 3.026 32.722 29.700 -0.007 0.000 1.227 87 E HN 0.522 nan 8.360 nan 0.000 0.434 88 L N 4.094 125.326 121.223 0.015 0.000 2.275 88 L HA 0.350 4.690 4.340 -0.000 0.000 0.288 88 L C -1.003 175.888 176.870 0.036 0.000 1.046 88 L CA -0.861 53.995 54.840 0.027 0.000 0.805 88 L CB 0.575 42.647 42.059 0.022 0.000 1.193 88 L HN 0.681 nan 8.230 nan 0.000 0.426 89 L N 6.357 127.612 121.223 0.053 0.000 2.417 89 L HA 0.223 4.563 4.340 -0.000 0.000 0.258 89 L C 1.208 178.107 176.870 0.049 0.000 1.088 89 L CA -0.291 54.584 54.840 0.058 0.000 0.975 89 L CB 0.915 43.029 42.059 0.091 0.000 1.341 89 L HN 0.748 nan 8.230 nan 0.000 0.431 90 K N 2.263 122.684 120.400 0.035 0.000 2.015 90 K HA -0.285 4.034 4.320 -0.000 0.000 0.220 90 K C 2.022 178.638 176.600 0.027 0.000 1.055 90 K CA 2.297 58.601 56.287 0.028 0.000 0.951 90 K CB 0.013 32.525 32.500 0.021 0.000 0.725 90 K HN 0.648 nan 8.250 nan 0.000 0.449 91 A N 0.947 123.781 122.820 0.024 0.000 1.948 91 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 91 A C 1.712 179.308 177.584 0.021 0.000 1.177 91 A CA 2.105 54.154 52.037 0.019 0.000 0.636 91 A CB -0.530 18.480 19.000 0.017 0.000 0.815 91 A HN 0.591 nan 8.150 nan 0.000 0.449 92 E N -0.920 119.297 120.200 0.028 0.000 2.481 92 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 92 E C -0.237 176.383 176.600 0.034 0.000 1.047 92 E CA 0.105 56.522 56.400 0.028 0.000 0.867 92 E CB -0.039 29.684 29.700 0.038 0.000 0.858 92 E HN 0.537 nan 8.360 nan 0.000 0.513 93 K N 0.837 121.260 120.400 0.037 0.000 3.077 93 K HA -0.224 4.096 4.320 -0.000 0.000 0.264 93 K C -0.660 175.975 176.600 0.058 0.000 1.008 93 K CA 0.542 56.853 56.287 0.040 0.000 0.740 93 K CB -1.065 31.453 32.500 0.030 0.000 1.273 93 K HN 0.126 nan 8.250 nan 0.000 0.477 94 R N -0.403 120.144 120.500 0.079 0.000 2.725 94 R HA 0.551 4.891 4.340 -0.000 0.000 0.277 94 R C -0.788 175.585 176.300 0.122 0.000 0.987 94 R CA -1.045 55.130 56.100 0.124 0.000 0.901 94 R CB 2.260 32.669 30.300 0.181 0.000 1.207 94 R HN -0.084 nan 8.270 nan 0.000 0.463 95 V N 2.446 122.434 119.914 0.123 0.000 2.459 95 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 95 V C -0.106 176.010 176.094 0.037 0.000 1.029 95 V CA -0.688 61.652 62.300 0.067 0.000 0.874 95 V CB 1.644 33.495 31.823 0.046 0.000 0.985 95 V HN 0.587 nan 8.190 nan 0.000 0.438 96 R N 4.238 124.712 120.500 -0.044 0.000 2.514 96 R HA 0.773 5.113 4.340 -0.000 0.000 0.301 96 R C -1.508 174.652 176.300 -0.233 0.000 0.962 96 R CA -0.607 55.331 56.100 -0.270 0.000 0.882 96 R CB 1.446 31.599 30.300 -0.244 0.000 1.143 96 R HN 0.674 nan 8.270 nan 0.000 0.452 97 I N 2.211 122.589 120.570 -0.319 0.000 2.509 97 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 97 I C -0.561 175.439 176.117 -0.194 0.000 1.020 97 I CA -0.505 60.683 61.300 -0.187 0.000 1.088 97 I CB 2.137 40.061 38.000 -0.127 0.000 1.267 97 I HN 0.596 nan 8.210 nan 0.000 0.430 98 E N 4.623 124.755 120.200 -0.113 0.000 2.293 98 E HA 0.854 5.204 4.350 -0.000 0.000 0.270 98 E C -1.804 174.773 176.600 -0.037 0.000 0.879 98 E CA -0.909 55.446 56.400 -0.076 0.000 0.756 98 E CB 2.254 31.918 29.700 -0.059 0.000 1.208 98 E HN 0.724 nan 8.360 nan 0.000 0.428 99 A N 2.638 125.448 122.820 -0.016 0.000 2.455 99 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 99 A C -1.054 176.540 177.584 0.018 0.000 1.040 99 A CA -0.576 51.459 52.037 -0.002 0.000 0.697 99 A CB 2.156 21.152 19.000 -0.006 0.000 1.265 99 A HN 0.467 nan 8.150 nan 0.000 0.407 100 T N 1.516 116.084 114.554 0.024 0.000 2.824 100 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 100 T C -0.737 173.981 174.700 0.030 0.000 0.993 100 T CA -0.339 61.785 62.100 0.040 0.000 0.967 100 T CB 1.367 70.267 68.868 0.053 0.000 0.960 100 T HN 0.610 nan 8.240 nan 0.000 0.441 101 V N 3.691 123.618 119.914 0.021 0.000 2.735 101 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 101 V C -0.411 175.671 176.094 -0.019 0.000 1.061 101 V CA -0.952 61.350 62.300 0.003 0.000 0.913 101 V CB 2.235 34.052 31.823 -0.011 0.000 1.005 101 V HN 0.758 nan 8.190 nan 0.000 0.428 102 K N 1.243 121.635 120.400 -0.014 0.000 2.482 102 K HA 0.890 5.210 4.320 -0.000 0.000 0.257 102 K C -0.782 175.793 176.600 -0.043 0.000 0.969 102 K CA -0.694 55.560 56.287 -0.054 0.000 0.842 102 K CB 2.496 35.051 32.500 0.092 0.000 1.359 102 K HN 0.780 nan 8.250 nan 0.000 0.441 103 T N -0.037 114.461 114.554 -0.093 0.000 2.648 103 T HA 0.252 4.602 4.350 -0.000 0.000 0.300 103 T C -2.066 172.617 174.700 -0.029 0.000 1.751 103 T CA -0.829 61.254 62.100 -0.029 0.000 0.959 103 T CB 1.035 69.877 68.868 -0.043 0.000 1.888 103 T HN 0.496 nan 8.240 nan 0.000 0.480 104 K N 1.061 121.467 120.400 0.010 0.000 2.604 104 K HA 0.781 5.101 4.320 -0.000 0.000 0.247 104 K C -0.756 175.841 176.600 -0.004 0.000 0.956 104 K CA -0.691 55.614 56.287 0.030 0.000 0.896 104 K CB 1.644 34.189 32.500 0.075 0.000 1.131 104 K HN 0.778 nan 8.250 nan 0.000 0.440 105 A N 2.085 124.887 122.820 -0.032 0.000 2.534 105 A HA 0.445 4.765 4.320 -0.000 0.000 0.300 105 A C -0.730 176.817 177.584 -0.061 0.000 1.223 105 A CA -0.660 51.350 52.037 -0.045 0.000 0.666 105 A CB 0.740 19.704 19.000 -0.060 0.000 1.316 105 A HN 0.564 nan 8.150 nan 0.000 0.468 106 E N 0.106 120.254 120.200 -0.087 0.000 2.481 106 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 106 E C 0.185 176.691 176.600 -0.157 0.000 1.027 106 E CA 0.881 57.219 56.400 -0.103 0.000 0.900 106 E CB 0.580 30.222 29.700 -0.097 0.000 0.993 106 E HN 0.728 nan 8.360 nan 0.000 0.482 107 T N -3.228 111.217 114.554 -0.182 0.000 2.864 107 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 107 T C 0.521 175.133 174.700 -0.146 0.000 1.166 107 T CA -0.784 61.191 62.100 -0.208 0.000 1.007 107 T CB 1.571 70.215 68.868 -0.372 0.000 1.219 107 T HN -0.004 nan 8.240 nan 0.000 0.506 108 G N -0.513 108.211 108.800 -0.126 0.000 2.562 108 G HA2 0.489 4.449 3.960 -0.000 0.000 0.275 108 G HA3 0.489 4.449 3.960 -0.000 0.000 0.275 108 G C 0.526 175.370 174.900 -0.094 0.000 1.196 108 G CA -0.304 44.726 45.100 -0.116 0.000 0.908 108 G HN 1.574 nan 8.290 nan 0.000 0.524 109 V N -1.913 117.942 119.914 -0.099 0.000 2.940 109 V HA 0.320 4.440 4.120 -0.000 0.000 0.366 109 V C 1.085 177.143 176.094 -0.060 0.000 1.353 109 V CA -0.168 62.089 62.300 -0.072 0.000 1.232 109 V CB -0.010 31.766 31.823 -0.078 0.000 1.278 109 V HN 0.549 nan 8.190 nan 0.000 0.546 110 E N 0.674 120.832 120.200 -0.070 0.000 2.085 110 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 110 E C 2.004 178.576 176.600 -0.047 0.000 0.994 110 E CA 1.823 58.183 56.400 -0.067 0.000 0.801 110 E CB -0.271 29.367 29.700 -0.103 0.000 0.743 110 E HN 0.436 nan 8.360 nan 0.000 0.453 111 M N 0.380 119.955 119.600 -0.041 0.000 2.086 111 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 111 M C 1.962 178.250 176.300 -0.020 0.000 1.067 111 M CA 1.527 56.810 55.300 -0.029 0.000 1.116 111 M CB -0.937 31.651 32.600 -0.020 0.000 1.348 111 M HN 0.008 nan 8.290 nan 0.000 0.407 112 E N 0.570 120.758 120.200 -0.019 0.000 2.085 112 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 112 E C 2.112 178.705 176.600 -0.011 0.000 0.994 112 E CA 1.796 58.188 56.400 -0.014 0.000 0.801 112 E CB -0.458 29.233 29.700 -0.015 0.000 0.743 112 E HN 0.538 nan 8.360 nan 0.000 0.453 113 A N 0.309 123.122 122.820 -0.012 0.000 1.897 113 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 113 A C 2.072 179.654 177.584 -0.004 0.000 1.181 113 A CA 1.288 53.323 52.037 -0.003 0.000 0.620 113 A CB -0.280 18.724 19.000 0.007 0.000 0.821 113 A HN 0.111 nan 8.150 nan 0.000 0.443 114 M N -0.287 119.308 119.600 -0.008 0.000 2.086 114 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 114 M C 2.210 178.505 176.300 -0.008 0.000 1.067 114 M CA 2.057 57.353 55.300 -0.007 0.000 1.116 114 M CB -1.892 30.699 32.600 -0.015 0.000 1.348 114 M HN 0.432 nan 8.290 nan 0.000 0.407 115 T N 1.175 115.723 114.554 -0.010 0.000 2.746 115 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 115 T C 1.922 176.618 174.700 -0.007 0.000 1.039 115 T CA 1.574 63.668 62.100 -0.009 0.000 1.142 115 T CB -0.357 68.505 68.868 -0.009 0.000 0.866 115 T HN 0.479 nan 8.240 nan 0.000 0.444 116 A N 0.669 123.485 122.820 -0.007 0.000 1.908 116 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 116 A C 2.704 180.282 177.584 -0.011 0.000 1.181 116 A CA 1.704 53.737 52.037 -0.007 0.000 0.627 116 A CB -1.340 17.656 19.000 -0.006 0.000 0.818 116 A HN 0.640 nan 8.150 nan 0.000 0.445 117 C N -1.262 118.029 119.300 -0.015 0.000 2.446 117 C HA 0.137 4.597 4.460 -0.000 0.000 0.277 117 C C 3.334 178.314 174.990 -0.016 0.000 1.275 117 C CA 0.607 59.610 59.018 -0.025 0.000 1.727 117 C CB -1.330 26.391 27.740 -0.032 0.000 2.010 117 C HN 0.711 nan 8.230 nan 0.000 0.486 118 A N 0.472 123.287 122.820 -0.008 0.000 1.877 118 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 118 A C 2.269 179.853 177.584 0.000 0.000 1.186 118 A CA 2.242 54.277 52.037 -0.003 0.000 0.620 118 A CB -0.788 18.210 19.000 -0.005 0.000 0.822 118 A HN 0.364 nan 8.150 nan 0.000 0.443 119 V N -0.160 119.754 119.914 0.000 0.000 2.427 119 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 119 V C 3.019 179.121 176.094 0.013 0.000 1.051 119 V CA 1.743 64.047 62.300 0.007 0.000 1.048 119 V CB -1.223 30.602 31.823 0.004 0.000 0.666 119 V HN 0.615 nan 8.190 nan 0.000 0.456 120 A N 0.182 123.005 122.820 0.005 0.000 1.902 120 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 120 A C 2.431 180.026 177.584 0.018 0.000 1.181 120 A CA 2.112 54.152 52.037 0.006 0.000 0.623 120 A CB -0.726 18.269 19.000 -0.009 0.000 0.818 120 A HN 0.560 nan 8.150 nan 0.000 0.443 121 A N -0.309 122.521 122.820 0.016 0.000 1.898 121 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 121 A C 2.156 179.781 177.584 0.069 0.000 1.181 121 A CA 1.435 53.493 52.037 0.036 0.000 0.620 121 A CB -0.603 18.412 19.000 0.026 0.000 0.819 121 A HN 0.465 nan 8.150 nan 0.000 0.442 122 L N -0.635 120.620 121.223 0.052 0.000 2.083 122 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 122 L C 2.726 179.672 176.870 0.127 0.000 1.083 122 L CA 1.738 56.625 54.840 0.078 0.000 0.752 122 L CB -0.748 41.334 42.059 0.038 0.000 0.899 122 L HN 0.349 nan 8.230 nan 0.000 0.433 123 T N -0.907 113.694 114.554 0.079 0.000 2.821 123 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 123 T C 2.008 176.748 174.700 0.067 0.000 1.046 123 T CA 1.049 63.188 62.100 0.065 0.000 1.139 123 T CB -0.101 68.788 68.868 0.036 0.000 0.871 123 T HN 0.054 nan 8.240 nan 0.000 0.454 124 V N 0.687 120.645 119.914 0.073 0.000 2.343 124 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 124 V C 2.014 178.157 176.094 0.081 0.000 1.051 124 V CA 1.633 63.971 62.300 0.063 0.000 1.036 124 V CB -0.715 31.146 31.823 0.064 0.000 0.654 124 V HN 0.518 nan 8.190 nan 0.000 0.451 125 Y N 1.516 121.822 120.300 0.010 0.000 2.145 125 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 125 Y C 2.347 178.252 175.900 0.008 0.000 1.145 125 Y CA 2.237 60.343 58.100 0.011 0.000 1.148 125 Y CB -0.439 38.028 38.460 0.012 0.000 0.981 125 Y HN 0.430 nan 8.280 nan 0.000 0.507 126 D N -0.612 119.822 120.400 0.056 0.000 2.144 126 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 126 D C 1.849 178.098 176.300 -0.086 0.000 0.984 126 D CA 1.662 55.645 54.000 -0.029 0.000 0.834 126 D CB -0.086 40.746 40.800 0.053 0.000 0.955 126 D HN 0.268 nan 8.370 nan 0.000 0.465 127 M N -0.438 119.132 119.600 -0.050 0.000 2.557 127 M HA 0.069 4.549 4.480 -0.000 0.000 0.259 127 M C 1.316 177.572 176.300 -0.073 0.000 1.086 127 M CA 0.779 56.051 55.300 -0.047 0.000 1.096 127 M CB -0.114 32.476 32.600 -0.018 0.000 1.424 127 M HN 0.213 nan 8.290 nan 0.000 0.488 128 L N -0.772 120.378 121.223 -0.123 0.000 2.993 128 L HA 0.058 4.398 4.340 -0.000 0.000 0.264 128 L C 1.976 178.721 176.870 -0.209 0.000 1.154 128 L CA -0.065 54.699 54.840 -0.127 0.000 0.972 128 L CB -0.011 42.001 42.059 -0.078 0.000 1.373 128 L HN 0.232 nan 8.230 nan 0.000 0.564 129 K N 1.269 121.436 120.400 -0.389 0.000 2.286 129 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 129 K C 1.833 178.296 176.600 -0.227 0.000 1.045 129 K CA 1.420 57.418 56.287 -0.482 0.000 0.935 129 K CB -0.335 31.665 32.500 -0.833 0.000 0.737 129 K HN 0.186 nan 8.250 nan 0.000 0.460 130 A N 1.510 124.235 122.820 -0.159 0.000 2.019 130 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 130 A C 2.409 179.952 177.584 -0.070 0.000 1.164 130 A CA 1.655 53.637 52.037 -0.091 0.000 0.644 130 A CB -0.591 18.369 19.000 -0.068 0.000 0.805 130 A HN 0.534 nan 8.150 nan 0.000 0.449 131 A N -1.529 121.246 122.820 -0.076 0.000 1.903 131 A HA 0.370 4.690 4.320 -0.000 0.000 0.213 131 A C 0.983 178.543 177.584 -0.041 0.000 1.185 131 A CA 1.211 53.218 52.037 -0.049 0.000 0.628 131 A CB 0.025 19.000 19.000 -0.042 0.000 0.830 131 A HN 0.439 nan 8.150 nan 0.000 0.446 132 S N -1.174 114.490 115.700 -0.059 0.000 2.689 132 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 132 S C -0.242 174.337 174.600 -0.035 0.000 1.176 132 S CA -0.670 57.514 58.200 -0.028 0.000 1.014 132 S CB 1.767 64.966 63.200 -0.001 0.000 1.071 132 S HN 0.356 nan 8.310 nan 0.000 0.478 133 K N 1.525 121.928 120.400 0.004 0.000 2.366 133 K HA 0.071 4.390 4.320 -0.000 0.000 0.198 133 K C 1.791 178.507 176.600 0.193 0.000 1.044 133 K CA 0.739 57.066 56.287 0.068 0.000 0.973 133 K CB 0.025 32.566 32.500 0.069 0.000 0.767 133 K HN 0.680 nan 8.250 nan 0.000 0.475 134 G N 0.820 109.697 108.800 0.128 0.000 2.920 134 G HA2 0.039 3.999 3.960 -0.000 0.000 0.208 134 G HA3 0.039 3.999 3.960 -0.000 0.000 0.208 134 G C 0.250 175.243 174.900 0.154 0.000 1.159 134 G CA -0.302 44.874 45.100 0.126 0.000 0.784 134 G HN 0.063 nan 8.290 nan 0.000 0.535 135 L N 0.996 122.358 121.223 0.231 0.000 2.543 135 L HA 0.132 4.472 4.340 -0.000 0.000 0.285 135 L C -0.063 176.927 176.870 0.200 0.000 1.236 135 L CA 0.032 55.012 54.840 0.232 0.000 0.871 135 L CB 0.855 43.094 42.059 0.300 0.000 1.121 135 L HN -0.156 nan 8.230 nan 0.000 0.501 136 V N 4.588 124.572 119.914 0.116 0.000 2.604 136 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 136 V C 0.127 176.255 176.094 0.057 0.000 1.043 136 V CA -0.506 61.824 62.300 0.051 0.000 0.888 136 V CB 2.149 33.992 31.823 0.034 0.000 0.995 136 V HN 0.474 nan 8.190 nan 0.000 0.429 137 I N 3.877 124.457 120.570 0.017 0.000 2.256 137 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 137 I C 1.664 177.812 176.117 0.052 0.000 1.127 137 I CA 0.065 61.391 61.300 0.044 0.000 1.247 137 I CB 1.201 39.203 38.000 0.005 0.000 1.460 137 I HN 0.891 nan 8.210 nan 0.000 0.511 138 S N 5.036 120.786 115.700 0.084 0.000 2.348 138 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 138 S C 0.715 175.358 174.600 0.072 0.000 1.033 138 S CA 0.743 58.980 58.200 0.061 0.000 1.010 138 S CB -0.063 63.160 63.200 0.037 0.000 0.891 138 S HN 0.701 nan 8.310 nan 0.000 0.442 139 Q N -0.794 119.095 119.800 0.148 0.000 2.511 139 Q HA 0.730 5.070 4.340 -0.000 0.000 0.289 139 Q C -2.067 174.044 176.000 0.184 0.000 1.021 139 Q CA -0.882 55.013 55.803 0.154 0.000 0.785 139 Q CB 2.758 31.589 28.738 0.156 0.000 1.472 139 Q HN 0.151 nan 8.270 nan 0.000 0.411 140 V N 1.604 121.593 119.914 0.125 0.000 2.610 140 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 140 V C -0.922 175.223 176.094 0.086 0.000 1.067 140 V CA -0.719 61.634 62.300 0.089 0.000 0.894 140 V CB 1.621 33.470 31.823 0.044 0.000 1.015 140 V HN 0.784 nan 8.190 nan 0.000 0.432 141 R N 3.635 124.197 120.500 0.104 0.000 2.739 141 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 141 R C -1.854 174.517 176.300 0.118 0.000 1.010 141 R CA -0.977 55.187 56.100 0.108 0.000 0.897 141 R CB 2.177 32.565 30.300 0.147 0.000 1.236 141 R HN 0.470 nan 8.270 nan 0.000 0.466 142 L N 1.829 123.124 121.223 0.121 0.000 2.395 142 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 142 L C 0.165 177.250 176.870 0.360 0.000 1.133 142 L CA -0.049 54.891 54.840 0.165 0.000 0.812 142 L CB 0.993 43.062 42.059 0.017 0.000 1.125 142 L HN 0.825 nan 8.230 nan 0.000 0.452 143 L N 3.070 124.500 121.223 0.345 0.000 2.653 143 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 143 L C 0.050 177.152 176.870 0.387 0.000 1.055 143 L CA -0.186 54.844 54.840 0.317 0.000 0.880 143 L CB 0.154 42.324 42.059 0.184 0.000 1.195 143 L HN 0.620 nan 8.230 nan 0.000 0.492 144 H N 0.920 120.171 119.070 0.301 0.000 3.064 144 H HA 0.426 4.982 4.556 -0.000 0.000 0.352 144 H C -1.821 173.657 175.328 0.251 0.000 1.260 144 H CA -0.626 55.587 56.048 0.275 0.000 1.160 144 H CB 2.539 32.374 29.762 0.121 0.000 1.879 144 H HN 0.004 nan 8.280 nan 0.000 0.544 145 K N 2.225 122.272 120.400 -0.588 0.000 2.572 145 K HA 0.771 5.091 4.320 -0.000 0.000 0.263 145 K C -2.211 174.104 176.600 -0.476 0.000 0.932 145 K CA -0.408 55.647 56.287 -0.387 0.000 0.838 145 K CB 1.693 34.117 32.500 -0.125 0.000 1.366 145 K HN 0.667 nan 8.250 nan 0.000 0.425 146 A N 0.981 123.652 122.820 -0.249 0.000 2.566 146 A HA 0.990 5.310 4.320 -0.000 0.000 0.292 146 A C -0.092 177.449 177.584 -0.071 0.000 1.112 146 A CA -0.479 51.509 52.037 -0.082 0.000 0.707 146 A CB 1.099 20.161 19.000 0.104 0.000 1.302 146 A HN 2.019 nan 8.150 nan 0.000 0.409 147 G N -1.191 107.608 108.800 -0.000 0.000 2.570 147 G HA2 0.629 4.589 3.960 -0.000 0.000 0.686 147 G HA3 0.629 4.589 3.960 -0.000 0.000 0.686 147 G C 0.935 175.822 174.900 -0.022 0.000 1.257 147 G CA 0.608 45.700 45.100 -0.014 0.000 0.846 147 G HN 3.103 nan 8.290 nan 0.000 0.627 148 G N -0.138 108.654 108.800 -0.014 0.000 2.681 148 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.220 148 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.220 148 G C 0.843 175.741 174.900 -0.003 0.000 1.353 148 G CA 0.775 45.862 45.100 -0.021 0.000 0.872 148 G HN 1.419 nan 8.290 nan 0.000 0.557 149 K N 0.104 120.499 120.400 -0.008 0.000 2.186 149 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 149 K C 2.781 179.386 176.600 0.009 0.000 1.052 149 K CA 1.500 57.788 56.287 0.002 0.000 0.965 149 K CB -0.133 32.365 32.500 -0.003 0.000 0.746 149 K HN 0.693 nan 8.250 nan 0.000 0.457 150 S N 0.430 116.132 115.700 0.004 0.000 2.603 150 S HA 0.096 4.566 4.470 -0.000 0.000 0.229 150 S C 1.175 175.795 174.600 0.034 0.000 0.972 150 S CA 0.149 58.359 58.200 0.016 0.000 0.935 150 S CB -0.585 62.618 63.200 0.007 0.000 0.769 150 S HN 0.461 nan 8.310 nan 0.000 0.536 151 G N 1.562 110.381 108.800 0.032 0.000 2.564 151 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 151 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 151 G C -0.372 174.561 174.900 0.054 0.000 1.242 151 G CA 0.234 45.363 45.100 0.048 0.000 0.951 151 G HN 0.779 nan 8.290 nan 0.000 0.564 152 E N -0.718 119.526 120.200 0.074 0.000 2.277 152 E HA 0.536 4.886 4.350 -0.000 0.000 0.274 152 E C -0.941 175.739 176.600 0.133 0.000 1.022 152 E CA -0.895 55.551 56.400 0.076 0.000 0.853 152 E CB 0.988 30.763 29.700 0.126 0.000 1.086 152 E HN 0.699 nan 8.360 nan 0.000 0.397 153 W N 3.430 124.667 121.300 -0.105 0.000 2.998 153 W HA 0.473 5.133 4.660 -0.000 0.000 0.335 153 W C -1.411 175.102 176.519 -0.011 0.000 1.110 153 W CA -0.588 56.725 57.345 -0.053 0.000 1.230 153 W CB 1.388 30.805 29.460 -0.072 0.000 1.405 153 W HN 0.469 nan 8.180 nan 0.000 0.493 154 R N 3.867 123.809 120.500 -0.930 0.000 2.651 154 R HA 0.375 4.715 4.340 -0.000 0.000 0.278 154 R C -0.538 174.930 176.300 -1.388 0.000 1.010 154 R CA -1.357 54.262 56.100 -0.802 0.000 0.896 154 R CB 2.616 32.758 30.300 -0.263 0.000 1.211 154 R HN 0.615 nan 8.270 nan 0.000 0.456 155 R N 1.706 121.624 120.500 -0.970 0.000 2.734 155 R HA 0.012 4.352 4.340 -0.000 0.000 0.266 155 R C -0.277 175.840 176.300 -0.306 0.000 1.044 155 R CA 0.168 55.946 56.100 -0.536 0.000 1.128 155 R CB 0.647 30.922 30.300 -0.041 0.000 1.010 155 R HN 0.543 nan 8.270 nan 0.000 0.461 156 E N 0.000 120.096 120.200 -0.173 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 156 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440