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 1svt_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.766 121.459 118.700 -0.011 0.000 2.529 2 N HA 0.575 5.315 4.740 -0.000 0.000 0.278 2 N C -0.693 174.808 175.510 -0.016 0.000 1.146 2 N CA -0.381 52.662 53.050 -0.012 0.000 0.980 2 N CB 1.121 39.602 38.487 -0.010 0.000 1.124 2 N HN 0.615 nan 8.380 nan 0.000 0.458 3 I N -0.537 120.021 120.570 -0.019 0.000 3.211 3 I HA 0.405 4.575 4.170 -0.000 0.000 0.297 3 I C 0.649 176.751 176.117 -0.025 0.000 1.095 3 I CA -0.611 60.675 61.300 -0.024 0.000 1.239 3 I CB -0.135 37.847 38.000 -0.030 0.000 1.455 3 I HN 0.720 nan 8.210 nan 0.000 0.630 4 R N 2.199 122.680 120.500 -0.031 0.000 2.713 4 R HA 0.489 4.829 4.340 -0.000 0.000 0.282 4 R C -2.894 173.379 176.300 -0.045 0.000 1.472 4 R CA -1.234 54.847 56.100 -0.032 0.000 1.060 4 R CB 0.698 30.983 30.300 -0.026 0.000 1.237 4 R HN 0.651 nan 8.270 nan 0.000 0.484 5 P HA 0.082 nan 4.420 nan 0.000 0.275 5 P C -0.810 176.437 177.300 -0.088 0.000 1.228 5 P CA -0.481 62.580 63.100 -0.066 0.000 0.786 5 P CB 0.919 32.588 31.700 -0.052 0.000 0.927 6 L N 5.250 126.382 121.223 -0.152 0.000 2.353 6 L HA 0.194 4.534 4.340 -0.000 0.000 0.269 6 L C -0.227 176.359 176.870 -0.473 0.000 1.085 6 L CA -0.254 54.410 54.840 -0.292 0.000 0.938 6 L CB -1.703 40.154 42.059 -0.336 0.000 1.312 6 L HN 0.778 nan 8.230 nan 0.000 0.429 7 H N 1.684 120.747 119.070 -0.012 0.000 2.639 7 H HA -0.260 4.296 4.556 -0.000 0.000 0.257 7 H C 0.660 175.982 175.328 -0.011 0.000 0.689 7 H CA 0.988 57.030 56.048 -0.010 0.000 0.853 7 H CB -0.937 28.821 29.762 -0.007 0.000 1.368 7 H HN 0.844 nan 8.280 nan 0.000 0.268 8 D N -0.560 119.932 120.400 0.152 0.000 2.495 8 D HA -0.237 4.403 4.640 -0.000 0.000 0.175 8 D C -0.320 176.001 176.300 0.035 0.000 1.040 8 D CA 1.713 55.771 54.000 0.098 0.000 1.049 8 D CB -0.345 40.546 40.800 0.152 0.000 1.105 8 D HN 0.868 nan 8.370 nan 0.000 0.457 9 R N 0.243 120.744 120.500 0.001 0.000 2.404 9 R HA 0.613 4.953 4.340 -0.000 0.000 0.291 9 R C -0.302 175.977 176.300 -0.036 0.000 1.025 9 R CA -0.543 55.536 56.100 -0.035 0.000 0.991 9 R CB 1.684 31.942 30.300 -0.069 0.000 1.053 9 R HN 0.066 nan 8.270 nan 0.000 0.479 10 V N 4.302 124.186 119.914 -0.051 0.000 2.555 10 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 10 V C 0.312 176.360 176.094 -0.078 0.000 1.038 10 V CA -0.835 61.433 62.300 -0.053 0.000 0.887 10 V CB 2.102 33.896 31.823 -0.049 0.000 0.991 10 V HN 0.567 nan 8.190 nan 0.000 0.434 11 I N 5.086 125.618 120.570 -0.064 0.000 2.330 11 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 11 I C -0.308 175.772 176.117 -0.063 0.000 1.001 11 I CA -0.699 60.559 61.300 -0.071 0.000 1.193 11 I CB 1.632 39.600 38.000 -0.054 0.000 1.345 11 I HN 0.535 nan 8.210 nan 0.000 0.461 12 V N 3.336 123.197 119.914 -0.089 0.000 2.914 12 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 12 V C -0.752 175.320 176.094 -0.036 0.000 1.084 12 V CA -0.932 61.334 62.300 -0.056 0.000 0.963 12 V CB 1.979 33.757 31.823 -0.075 0.000 1.025 12 V HN 0.805 nan 8.190 nan 0.000 0.432 13 K N 2.470 122.879 120.400 0.014 0.000 2.274 13 K HA 0.619 4.939 4.320 -0.000 0.000 0.262 13 K C -0.175 176.475 176.600 0.082 0.000 0.961 13 K CA -0.757 55.548 56.287 0.031 0.000 0.833 13 K CB 2.416 34.928 32.500 0.019 0.000 1.102 13 K HN 0.815 nan 8.250 nan 0.000 0.436 14 R N 2.286 122.849 120.500 0.104 0.000 2.873 14 R HA -0.005 4.335 4.340 -0.000 0.000 0.267 14 R C -0.016 176.334 176.300 0.083 0.000 1.009 14 R CA 0.616 56.802 56.100 0.145 0.000 1.152 14 R CB 0.613 30.993 30.300 0.133 0.000 1.047 14 R HN 0.724 nan 8.270 nan 0.000 0.470 15 K N 1.035 121.473 120.400 0.064 0.000 3.336 15 K HA 0.161 4.481 4.320 -0.000 0.000 0.252 15 K C -0.366 176.246 176.600 0.020 0.000 1.031 15 K CA -0.538 55.769 56.287 0.032 0.000 1.690 15 K CB 0.107 32.617 32.500 0.016 0.000 2.591 15 K HN 0.484 nan 8.250 nan 0.000 0.798 16 E N 2.082 122.286 120.200 0.007 0.000 2.200 16 E HA 0.127 4.477 4.350 -0.000 0.000 0.283 16 E C -0.763 175.837 176.600 -0.001 0.000 1.015 16 E CA -0.304 56.098 56.400 0.003 0.000 0.819 16 E CB 1.456 31.156 29.700 0.000 0.000 1.081 16 E HN 0.137 nan 8.360 nan 0.000 0.397 17 V N 4.443 124.358 119.914 0.003 0.000 2.399 17 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 17 V C 0.526 176.617 176.094 -0.004 0.000 1.089 17 V CA 0.609 62.910 62.300 0.001 0.000 1.196 17 V CB -1.688 30.138 31.823 0.005 0.000 1.221 17 V HN 0.754 nan 8.190 nan 0.000 0.482 18 E N 1.988 122.182 120.200 -0.010 0.000 2.369 18 E HA -0.174 4.176 4.350 -0.000 0.000 0.165 18 E C 0.413 177.008 176.600 -0.009 0.000 1.622 18 E CA 0.374 56.767 56.400 -0.012 0.000 0.660 18 E CB -0.807 28.887 29.700 -0.010 0.000 1.085 18 E HN 0.799 nan 8.360 nan 0.000 0.346 19 T N 2.613 117.161 114.554 -0.010 0.000 2.656 19 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 19 T C 0.488 175.184 174.700 -0.006 0.000 1.017 19 T CA 0.323 62.419 62.100 -0.007 0.000 1.216 19 T CB 0.098 68.961 68.868 -0.008 0.000 0.989 19 T HN 0.136 nan 8.240 nan 0.000 0.507 20 K N 3.517 123.914 120.400 -0.005 0.000 2.046 20 K HA 0.093 4.413 4.320 -0.000 0.000 0.248 20 K C 1.009 177.607 176.600 -0.004 0.000 1.123 20 K CA 0.168 56.453 56.287 -0.004 0.000 1.145 20 K CB -0.261 32.237 32.500 -0.003 0.000 1.028 20 K HN 0.747 nan 8.250 nan 0.000 0.354 21 S N -0.134 115.563 115.700 -0.005 0.000 2.436 21 S HA 0.091 4.561 4.470 -0.000 0.000 0.207 21 S C 0.351 174.947 174.600 -0.006 0.000 0.847 21 S CA -0.256 57.941 58.200 -0.005 0.000 1.623 21 S CB -0.380 62.817 63.200 -0.005 0.000 1.267 21 S HN 0.409 nan 8.310 nan 0.000 0.591 22 A N 1.428 124.244 122.820 -0.007 0.000 2.591 22 A HA 0.493 4.813 4.320 -0.000 0.000 0.244 22 A C 1.723 179.302 177.584 -0.007 0.000 1.031 22 A CA 1.272 53.304 52.037 -0.008 0.000 0.767 22 A CB -1.083 17.911 19.000 -0.010 0.000 0.942 22 A HN 2.133 nan 8.150 nan 0.000 0.514 23 G N 1.367 110.163 108.800 -0.007 0.000 2.490 23 G HA2 0.185 4.145 3.960 -0.000 0.000 0.214 23 G HA3 0.185 4.145 3.960 -0.000 0.000 0.214 23 G C 1.354 176.251 174.900 -0.005 0.000 1.151 23 G CA 0.971 46.067 45.100 -0.006 0.000 0.684 23 G HN 2.736 nan 8.290 nan 0.000 0.518 24 G N -0.383 108.414 108.800 -0.005 0.000 1.960 24 G HA2 0.221 4.181 3.960 -0.000 0.000 0.066 24 G HA3 0.221 4.181 3.960 -0.000 0.000 0.066 24 G C 0.914 175.812 174.900 -0.004 0.000 0.709 24 G CA 0.399 45.497 45.100 -0.004 0.000 1.109 24 G HN 0.830 nan 8.290 nan 0.000 0.343 25 I N 1.664 122.232 120.570 -0.003 0.000 2.876 25 I HA 0.133 4.303 4.170 -0.000 0.000 0.264 25 I C 0.792 176.907 176.117 -0.003 0.000 1.204 25 I CA 0.428 61.727 61.300 -0.003 0.000 1.485 25 I CB 0.227 38.226 38.000 -0.002 0.000 1.103 25 I HN -0.023 nan 8.210 nan 0.000 0.446 26 V N 3.181 123.093 119.914 -0.003 0.000 2.470 26 V HA 0.022 4.142 4.120 -0.000 0.000 0.276 26 V C 0.239 176.331 176.094 -0.003 0.000 1.040 26 V CA -0.171 62.127 62.300 -0.003 0.000 1.008 26 V CB 1.322 33.143 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.755 126.976 121.223 -0.003 0.000 2.401 27 L HA 0.215 4.555 4.340 -0.000 0.000 0.283 27 L C 0.991 177.859 176.870 -0.003 0.000 1.151 27 L CA 0.051 54.890 54.840 -0.003 0.000 0.942 27 L CB 0.775 42.833 42.059 -0.002 0.000 1.283 27 L HN 0.811 nan 8.230 nan 0.000 0.442 28 T N 3.959 118.511 114.554 -0.004 0.000 2.751 28 T HA 0.153 4.503 4.350 -0.000 0.000 0.279 28 T C 0.874 175.573 174.700 -0.003 0.000 0.941 28 T CA -0.037 62.061 62.100 -0.004 0.000 1.192 28 T CB -0.180 68.685 68.868 -0.005 0.000 0.883 28 T HN 0.752 nan 8.240 nan 0.000 0.534 29 G N 4.119 112.917 108.800 -0.002 0.000 2.484 29 G HA2 0.198 4.158 3.960 -0.000 0.000 0.235 29 G HA3 0.198 4.158 3.960 -0.000 0.000 0.235 29 G C 0.283 175.183 174.900 -0.001 0.000 1.282 29 G CA -0.620 44.479 45.100 -0.001 0.000 0.857 29 G HN 0.799 nan 8.290 nan 0.000 0.571 30 S N 0.479 116.178 115.700 -0.001 0.000 2.752 30 S HA 0.214 4.684 4.470 -0.000 0.000 0.329 30 S C 1.233 175.832 174.600 -0.000 0.000 1.204 30 S CA 0.198 58.398 58.200 -0.000 0.000 1.252 30 S CB -0.206 62.995 63.200 0.001 0.000 1.053 30 S HN 0.986 nan 8.310 nan 0.000 0.533 31 A N 4.583 127.403 122.820 -0.001 0.000 2.577 31 A HA 0.639 4.959 4.320 -0.000 0.000 0.280 31 A C 0.853 178.437 177.584 0.000 0.000 1.331 31 A CA 0.198 52.235 52.037 -0.001 0.000 0.935 31 A CB -0.859 18.140 19.000 -0.002 0.000 1.082 31 A HN 1.942 nan 8.150 nan 0.000 0.525 32 A N -1.350 121.471 122.820 0.001 0.000 1.977 32 A HA 0.350 4.670 4.320 -0.000 0.000 0.256 32 A C 0.324 177.909 177.584 0.002 0.000 1.365 32 A CA 0.964 53.003 52.037 0.003 0.000 0.721 32 A CB -1.670 17.332 19.000 0.004 0.000 1.192 32 A HN 2.468 nan 8.150 nan 0.000 0.289 33 A N 0.597 123.418 122.820 0.002 0.000 2.586 33 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 33 A C -0.571 177.013 177.584 0.000 0.000 1.062 33 A CA 0.073 52.110 52.037 -0.000 0.000 0.666 33 A CB 0.902 19.899 19.000 -0.006 0.000 1.281 33 A HN 1.372 nan 8.150 nan 0.000 0.421 34 K N -0.304 120.095 120.400 -0.002 0.000 2.279 34 K HA 0.785 5.104 4.320 -0.000 0.000 0.238 34 K C -0.153 176.435 176.600 -0.019 0.000 1.084 34 K CA -0.228 56.060 56.287 0.001 0.000 0.885 34 K CB 1.909 34.420 32.500 0.018 0.000 1.319 34 K HN 0.816 nan 8.250 nan 0.000 0.494 35 S N -0.734 114.954 115.700 -0.019 0.000 2.508 35 S HA 0.245 4.715 4.470 -0.000 0.000 0.284 35 S C 0.426 174.940 174.600 -0.143 0.000 1.192 35 S CA -0.239 57.926 58.200 -0.058 0.000 1.070 35 S CB 0.583 63.767 63.200 -0.028 0.000 1.004 35 S HN 0.646 nan 8.310 nan 0.000 0.493 36 T N 2.177 116.579 114.554 -0.253 0.000 3.044 36 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 36 T C 0.618 174.857 174.700 -0.768 0.000 1.081 36 T CA -0.141 61.626 62.100 -0.554 0.000 1.040 36 T CB 0.032 68.672 68.868 -0.379 0.000 0.962 36 T HN 0.421 nan 8.240 nan 0.000 0.506 37 R N 0.903 121.188 120.500 -0.359 0.000 2.500 37 R HA 0.763 5.103 4.340 -0.000 0.000 0.275 37 R C 0.431 176.725 176.300 -0.010 0.000 1.051 37 R CA 0.360 56.344 56.100 -0.194 0.000 1.088 37 R CB 1.188 31.435 30.300 -0.087 0.000 1.063 37 R HN 0.458 nan 8.270 nan 0.000 0.511 38 G N -0.098 108.776 108.800 0.124 0.000 2.601 38 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 38 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 38 G C -1.697 173.290 174.900 0.144 0.000 1.456 38 G CA -0.580 44.653 45.100 0.222 0.000 0.804 38 G HN 0.431 nan 8.290 nan 0.000 0.499 39 E N 0.136 120.395 120.200 0.098 0.000 2.183 39 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 39 E C -0.254 176.371 176.600 0.040 0.000 0.919 39 E CA -0.606 55.829 56.400 0.059 0.000 0.781 39 E CB 2.171 31.894 29.700 0.039 0.000 1.140 39 E HN 0.275 nan 8.360 nan 0.000 0.402 40 V N 5.523 125.456 119.914 0.031 0.000 2.715 40 V HA 0.049 4.169 4.120 -0.000 0.000 0.299 40 V C 1.027 177.125 176.094 0.005 0.000 1.054 40 V CA 0.357 62.665 62.300 0.013 0.000 1.077 40 V CB 1.028 32.859 31.823 0.014 0.000 0.972 40 V HN 0.754 nan 8.190 nan 0.000 0.484 41 L N 2.657 123.877 121.223 -0.005 0.000 2.663 41 L HA 0.635 4.975 4.340 -0.000 0.000 0.218 41 L C 0.694 177.559 176.870 -0.009 0.000 1.043 41 L CA 0.674 55.511 54.840 -0.007 0.000 0.876 41 L CB 0.214 42.267 42.059 -0.011 0.000 1.263 41 L HN 0.715 nan 8.230 nan 0.000 0.486 42 A N -0.132 122.679 122.820 -0.015 0.000 2.572 42 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 42 A C -1.487 176.087 177.584 -0.016 0.000 1.072 42 A CA -0.424 51.604 52.037 -0.014 0.000 0.691 42 A CB 2.028 21.016 19.000 -0.019 0.000 1.291 42 A HN -0.184 nan 8.150 nan 0.000 0.404 43 V N 0.774 120.681 119.914 -0.010 0.000 2.733 43 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 43 V C 0.842 176.936 176.094 0.000 0.000 1.084 43 V CA -0.130 62.167 62.300 -0.005 0.000 0.905 43 V CB 1.704 33.528 31.823 0.002 0.000 1.010 43 V HN 1.449 nan 8.190 nan 0.000 0.424 44 G N 2.201 111.004 108.800 0.005 0.000 2.621 44 G HA2 0.215 4.175 3.960 -0.000 0.000 0.271 44 G HA3 0.215 4.175 3.960 -0.000 0.000 0.271 44 G C 0.747 175.675 174.900 0.047 0.000 1.236 44 G CA -0.321 44.792 45.100 0.022 0.000 0.958 44 G HN 0.684 nan 8.290 nan 0.000 0.512 45 N N 0.348 119.094 118.700 0.077 0.000 1.997 45 N HA -0.017 4.723 4.740 -0.000 0.000 0.198 45 N C 1.072 176.614 175.510 0.053 0.000 1.063 45 N CA 1.751 54.840 53.050 0.065 0.000 0.860 45 N CB -0.467 38.067 38.487 0.078 0.000 1.063 45 N HN 0.812 nan 8.380 nan 0.000 0.424 46 G N -0.941 107.901 108.800 0.071 0.000 2.430 46 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 46 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 46 G C -1.481 173.427 174.900 0.013 0.000 1.330 46 G CA -0.821 44.300 45.100 0.036 0.000 0.813 46 G HN 0.209 nan 8.290 nan 0.000 0.487 47 R N -0.152 120.345 120.500 -0.006 0.000 2.491 47 R HA 0.360 4.700 4.340 -0.000 0.000 0.283 47 R C 1.006 177.244 176.300 -0.104 0.000 1.072 47 R CA -0.311 55.769 56.100 -0.033 0.000 1.048 47 R CB 0.344 30.640 30.300 -0.006 0.000 0.983 47 R HN 0.435 nan 8.270 nan 0.000 0.450 48 I N 4.048 124.512 120.570 -0.177 0.000 2.480 48 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 48 I C 0.810 176.873 176.117 -0.090 0.000 1.124 48 I CA 0.126 61.318 61.300 -0.180 0.000 1.444 48 I CB -0.144 37.698 38.000 -0.263 0.000 1.098 48 I HN 0.488 nan 8.210 nan 0.000 0.428 49 L N 1.994 123.181 121.223 -0.060 0.000 2.654 49 L HA -0.223 4.117 4.340 -0.000 0.000 0.309 49 L C 1.202 178.056 176.870 -0.027 0.000 1.267 49 L CA 0.827 55.648 54.840 -0.032 0.000 0.866 49 L CB -0.117 41.933 42.059 -0.015 0.000 1.108 49 L HN 0.393 nan 8.230 nan 0.000 0.516 50 E N 1.443 121.631 120.200 -0.020 0.000 4.047 50 E HA -0.303 4.047 4.350 -0.000 0.000 0.340 50 E C 0.696 177.285 176.600 -0.019 0.000 0.720 50 E CA 1.032 57.422 56.400 -0.016 0.000 1.320 50 E CB -0.971 28.721 29.700 -0.014 0.000 1.685 50 E HN 0.933 nan 8.360 nan 0.000 0.416 51 N N -1.356 117.329 118.700 -0.025 0.000 3.773 51 N HA -0.261 4.479 4.740 -0.000 0.000 0.227 51 N C 0.539 176.031 175.510 -0.029 0.000 0.182 51 N CA 3.263 56.297 53.050 -0.026 0.000 3.385 51 N CB -1.728 36.749 38.487 -0.018 0.000 1.230 51 N HN 1.070 nan 8.380 nan 0.000 0.280 52 G N 1.546 110.332 108.800 -0.022 0.000 2.930 52 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.322 52 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.322 52 G C 0.553 175.436 174.900 -0.027 0.000 0.250 52 G CA 1.451 46.538 45.100 -0.021 0.000 1.215 52 G HN 0.945 nan 8.290 nan 0.000 0.231 53 E N 0.303 120.488 120.200 -0.026 0.000 3.586 53 E HA -0.284 4.066 4.350 -0.000 0.000 0.433 53 E C 0.623 177.196 176.600 -0.045 0.000 1.629 53 E CA 1.998 58.380 56.400 -0.030 0.000 1.590 53 E CB -0.647 29.041 29.700 -0.021 0.000 1.485 53 E HN 0.930 nan 8.360 nan 0.000 0.412 54 V N 0.973 120.863 119.914 -0.040 0.000 2.671 54 V HA 0.197 4.317 4.120 -0.000 0.000 0.292 54 V C -0.776 175.302 176.094 -0.027 0.000 1.115 54 V CA -0.947 61.324 62.300 -0.050 0.000 0.918 54 V CB 1.582 33.370 31.823 -0.059 0.000 1.036 54 V HN 0.500 nan 8.190 nan 0.000 0.445 55 K N 5.042 125.428 120.400 -0.022 0.000 2.297 55 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 55 K C -2.637 173.961 176.600 -0.002 0.000 1.053 55 K CA -1.317 54.965 56.287 -0.010 0.000 0.940 55 K CB 1.716 34.212 32.500 -0.007 0.000 1.019 55 K HN 0.344 nan 8.250 nan 0.000 0.475 56 P HA 0.080 nan 4.420 nan 0.000 0.271 56 P C -0.157 177.150 177.300 0.011 0.000 1.244 56 P CA -0.329 62.776 63.100 0.009 0.000 0.793 56 P CB 0.617 32.322 31.700 0.008 0.000 0.984 57 L N 0.606 121.838 121.223 0.015 0.000 2.416 57 L HA 0.257 4.597 4.340 -0.000 0.000 0.262 57 L C 0.962 177.840 176.870 0.013 0.000 1.093 57 L CA -0.260 54.589 54.840 0.015 0.000 0.801 57 L CB 0.162 42.232 42.059 0.018 0.000 1.191 57 L HN 0.224 nan 8.230 nan 0.000 0.459 58 D N -0.475 119.934 120.400 0.014 0.000 2.328 58 D HA 0.044 4.684 4.640 -0.000 0.000 0.221 58 D C -0.125 176.184 176.300 0.015 0.000 1.072 58 D CA 0.248 54.256 54.000 0.014 0.000 0.850 58 D CB 0.321 41.130 40.800 0.014 0.000 0.922 58 D HN 0.225 nan 8.370 nan 0.000 0.516 59 V N -0.742 119.181 119.914 0.016 0.000 2.347 59 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 59 V C -0.129 175.973 176.094 0.013 0.000 1.021 59 V CA -1.228 61.082 62.300 0.016 0.000 0.847 59 V CB 1.226 33.061 31.823 0.019 0.000 0.990 59 V HN -0.066 nan 8.190 nan 0.000 0.444 60 K N 3.522 123.929 120.400 0.013 0.000 2.174 60 K HA 0.577 4.896 4.320 -0.000 0.000 0.275 60 K C -0.335 176.271 176.600 0.010 0.000 1.015 60 K CA -0.799 55.494 56.287 0.010 0.000 0.933 60 K CB 1.740 34.245 32.500 0.009 0.000 1.025 60 K HN 0.479 nan 8.250 nan 0.000 0.463 61 V N 2.395 122.313 119.914 0.007 0.000 2.546 61 V HA 0.036 4.156 4.120 -0.000 0.000 0.279 61 V C 1.307 177.406 176.094 0.007 0.000 0.968 61 V CA 1.641 63.944 62.300 0.006 0.000 1.157 61 V CB -0.810 31.015 31.823 0.003 0.000 0.938 61 V HN 1.184 nan 8.190 nan 0.000 0.464 62 G N 3.250 112.056 108.800 0.010 0.000 2.173 62 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.142 62 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.142 62 G C -0.243 174.667 174.900 0.016 0.000 1.019 62 G CA -0.341 44.766 45.100 0.012 0.000 0.699 62 G HN 0.613 nan 8.290 nan 0.000 0.495 63 D N 0.304 120.716 120.400 0.020 0.000 2.344 63 D HA 0.413 5.053 4.640 -0.000 0.000 0.244 63 D C 0.843 177.161 176.300 0.031 0.000 1.134 63 D CA 0.128 54.141 54.000 0.023 0.000 0.930 63 D CB 1.255 42.070 40.800 0.025 0.000 1.175 63 D HN 0.259 nan 8.370 nan 0.000 0.437 64 I N 1.500 122.088 120.570 0.029 0.000 2.291 64 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 64 I C 0.222 176.363 176.117 0.040 0.000 1.050 64 I CA -0.687 60.633 61.300 0.034 0.000 1.245 64 I CB 0.805 38.818 38.000 0.021 0.000 1.405 64 I HN 0.023 nan 8.210 nan 0.000 0.478 65 V N 5.052 125.007 119.914 0.068 0.000 2.628 65 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 65 V C -0.306 175.839 176.094 0.084 0.000 1.045 65 V CA -0.780 61.570 62.300 0.084 0.000 0.905 65 V CB 2.051 33.944 31.823 0.116 0.000 0.997 65 V HN 0.491 nan 8.190 nan 0.000 0.436 66 I N 5.385 125.976 120.570 0.035 0.000 2.353 66 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 66 I C -0.225 175.908 176.117 0.028 0.000 0.992 66 I CA -0.180 61.085 61.300 -0.058 0.000 1.268 66 I CB 1.070 39.029 38.000 -0.068 0.000 1.387 66 I HN 0.834 nan 8.210 nan 0.000 0.478 67 F N 4.238 124.190 119.950 0.003 0.000 2.631 67 F HA 0.508 5.035 4.527 -0.000 0.000 0.328 67 F C -0.539 175.264 175.800 0.005 0.000 1.067 67 F CA -1.252 56.750 58.000 0.004 0.000 0.969 67 F CB 1.012 40.013 39.000 0.002 0.000 1.332 67 F HN 0.324 nan 8.300 nan 0.000 0.490 68 N N 1.599 120.485 118.700 0.310 0.000 2.439 68 N HA 0.014 4.754 4.740 -0.000 0.000 0.249 68 N C -0.849 174.865 175.510 0.340 0.000 1.003 68 N CA -0.110 53.064 53.050 0.206 0.000 0.942 68 N CB 0.671 39.233 38.487 0.125 0.000 1.115 68 N HN 0.832 nan 8.380 nan 0.000 0.505 69 D N 3.402 123.984 120.400 0.305 0.000 2.736 69 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 69 D C 0.672 177.064 176.300 0.152 0.000 1.077 69 D CA 0.059 54.230 54.000 0.285 0.000 1.096 69 D CB -0.249 40.691 40.800 0.234 0.000 1.138 69 D HN 0.672 nan 8.370 nan 0.000 0.461 70 G N 0.147 109.027 108.800 0.134 0.000 2.504 70 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.257 70 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.257 70 G C 0.620 175.593 174.900 0.121 0.000 1.451 70 G CA -0.318 44.854 45.100 0.120 0.000 1.059 70 G HN 0.385 nan 8.290 nan 0.000 0.550 71 Y N 0.426 120.741 120.300 0.025 0.000 2.243 71 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 71 Y C 2.676 178.579 175.900 0.005 0.000 1.124 71 Y CA 1.865 59.974 58.100 0.014 0.000 1.159 71 Y CB -0.381 38.086 38.460 0.012 0.000 1.008 71 Y HN 0.376 nan 8.280 nan 0.000 0.527 72 G N 0.031 108.838 108.800 0.012 0.000 2.653 72 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 72 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 72 G C 0.047 174.868 174.900 -0.131 0.000 1.138 72 G CA 0.431 45.489 45.100 -0.069 0.000 0.782 72 G HN 0.141 nan 8.290 nan 0.000 0.535 73 V N 2.095 121.927 119.914 -0.136 0.000 2.408 73 V HA 0.265 4.385 4.120 -0.000 0.000 0.267 73 V C -0.135 175.856 176.094 -0.172 0.000 1.047 73 V CA -0.481 61.729 62.300 -0.149 0.000 0.937 73 V CB 1.046 32.802 31.823 -0.111 0.000 0.999 73 V HN 0.127 nan 8.190 nan 0.000 0.472 74 K N 2.708 123.010 120.400 -0.162 0.000 2.166 74 K HA 0.618 4.938 4.320 -0.000 0.000 0.245 74 K C -0.244 176.288 176.600 -0.113 0.000 0.967 74 K CA -0.535 55.667 56.287 -0.142 0.000 0.863 74 K CB 2.075 34.495 32.500 -0.133 0.000 1.107 74 K HN 0.531 nan 8.250 nan 0.000 0.436 75 S N 0.949 116.597 115.700 -0.087 0.000 2.454 75 S HA 0.422 4.892 4.470 -0.000 0.000 0.306 75 S C -0.903 173.665 174.600 -0.054 0.000 1.100 75 S CA -0.487 57.674 58.200 -0.064 0.000 1.087 75 S CB 0.712 63.886 63.200 -0.044 0.000 1.019 75 S HN 0.409 nan 8.310 nan 0.000 0.480 76 E N 1.937 122.108 120.200 -0.049 0.000 2.433 76 E HA 0.462 4.812 4.350 -0.000 0.000 0.273 76 E C -1.474 175.108 176.600 -0.030 0.000 0.950 76 E CA -0.778 55.597 56.400 -0.041 0.000 0.796 76 E CB 1.963 31.635 29.700 -0.047 0.000 1.330 76 E HN 0.518 nan 8.360 nan 0.000 0.455 77 K N 1.260 121.644 120.400 -0.026 0.000 2.535 77 K HA 0.516 4.836 4.320 -0.000 0.000 0.253 77 K C -1.421 175.168 176.600 -0.019 0.000 0.953 77 K CA -0.245 56.030 56.287 -0.019 0.000 0.863 77 K CB 0.493 32.983 32.500 -0.016 0.000 1.111 77 K HN 0.289 nan 8.250 nan 0.000 0.431 78 I N 3.978 124.538 120.570 -0.017 0.000 2.439 78 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 78 I C -0.302 175.807 176.117 -0.012 0.000 1.021 78 I CA -0.101 61.189 61.300 -0.016 0.000 1.091 78 I CB 1.922 39.910 38.000 -0.019 0.000 1.242 78 I HN 0.792 nan 8.210 nan 0.000 0.439 79 D N 4.324 124.717 120.400 -0.011 0.000 3.070 79 D HA -0.290 4.350 4.640 -0.000 0.000 0.220 79 D C 0.280 176.576 176.300 -0.007 0.000 1.176 79 D CA 1.114 55.109 54.000 -0.008 0.000 0.924 79 D CB -0.574 40.221 40.800 -0.007 0.000 1.124 79 D HN 0.892 nan 8.370 nan 0.000 0.411 80 N N -0.105 118.591 118.700 -0.008 0.000 2.920 80 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 80 N C -0.941 174.566 175.510 -0.005 0.000 1.123 80 N CA 0.886 53.932 53.050 -0.006 0.000 0.711 80 N CB -0.480 38.004 38.487 -0.005 0.000 1.065 80 N HN 0.335 nan 8.380 nan 0.000 0.554 81 E N 0.554 120.750 120.200 -0.007 0.000 2.222 81 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 81 E C -0.595 176.001 176.600 -0.007 0.000 0.884 81 E CA -0.491 55.905 56.400 -0.005 0.000 0.764 81 E CB 0.966 30.663 29.700 -0.005 0.000 1.169 81 E HN 0.022 nan 8.360 nan 0.000 0.413 82 E N 1.992 122.190 120.200 -0.003 0.000 2.104 82 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 82 E C -0.662 175.934 176.600 -0.007 0.000 1.127 82 E CA -0.163 56.235 56.400 -0.004 0.000 0.897 82 E CB 0.259 29.962 29.700 0.004 0.000 1.043 82 E HN 0.352 nan 8.360 nan 0.000 0.410 83 V N 1.036 120.938 119.914 -0.020 0.000 3.001 83 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 83 V C -0.574 175.486 176.094 -0.057 0.000 1.099 83 V CA -1.109 61.171 62.300 -0.034 0.000 0.989 83 V CB 1.934 33.735 31.823 -0.036 0.000 1.040 83 V HN 0.291 nan 8.190 nan 0.000 0.434 84 L N 2.729 123.898 121.223 -0.090 0.000 2.370 84 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 84 L C -0.634 176.140 176.870 -0.160 0.000 1.002 84 L CA -0.302 54.451 54.840 -0.144 0.000 0.818 84 L CB 1.995 43.917 42.059 -0.229 0.000 1.325 84 L HN 0.624 nan 8.230 nan 0.000 0.418 85 I N 4.117 124.591 120.570 -0.160 0.000 2.468 85 I HA 0.580 4.750 4.170 -0.000 0.000 0.285 85 I C -0.478 175.546 176.117 -0.155 0.000 1.039 85 I CA -0.285 60.930 61.300 -0.142 0.000 1.074 85 I CB 1.466 39.403 38.000 -0.105 0.000 1.228 85 I HN 0.591 nan 8.210 nan 0.000 0.436 86 M N 3.928 123.434 119.600 -0.157 0.000 2.716 86 M HA 0.645 5.125 4.480 -0.000 0.000 0.278 86 M C -0.911 175.338 176.300 -0.085 0.000 1.281 86 M CA -0.529 54.692 55.300 -0.132 0.000 0.814 86 M CB 2.052 34.543 32.600 -0.181 0.000 1.719 86 M HN 0.455 nan 8.290 nan 0.000 0.457 87 S N -0.509 115.162 115.700 -0.049 0.000 2.672 87 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 87 S C 0.728 175.322 174.600 -0.010 0.000 1.207 87 S CA -0.016 58.172 58.200 -0.019 0.000 1.002 87 S CB 1.665 64.867 63.200 0.003 0.000 0.998 87 S HN 0.882 nan 8.310 nan 0.000 0.542 88 E N 0.957 121.161 120.200 0.006 0.000 2.130 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 88 E C 1.739 178.354 176.600 0.025 0.000 0.998 88 E CA 1.621 58.031 56.400 0.016 0.000 0.806 88 E CB -0.406 29.306 29.700 0.020 0.000 0.738 88 E HN 0.789 nan 8.360 nan 0.000 0.459 89 S N 1.093 116.808 115.700 0.025 0.000 2.402 89 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 89 S C 1.358 175.983 174.600 0.042 0.000 1.030 89 S CA 1.420 59.639 58.200 0.032 0.000 1.003 89 S CB -0.194 63.024 63.200 0.031 0.000 0.813 89 S HN 0.339 nan 8.310 nan 0.000 0.477 90 D N 0.781 121.206 120.400 0.041 0.000 2.347 90 D HA 0.186 4.826 4.640 -0.000 0.000 0.213 90 D C 0.393 176.759 176.300 0.109 0.000 0.985 90 D CA 0.325 54.364 54.000 0.064 0.000 0.879 90 D CB 0.050 40.870 40.800 0.034 0.000 0.919 90 D HN 0.400 nan 8.370 nan 0.000 0.526 91 I N 1.389 122.012 120.570 0.088 0.000 2.395 91 I HA 0.072 4.242 4.170 -0.000 0.000 0.289 91 I C 1.436 177.606 176.117 0.089 0.000 1.023 91 I CA -0.302 61.070 61.300 0.120 0.000 1.350 91 I CB 1.864 39.916 38.000 0.087 0.000 1.409 91 I HN -0.227 nan 8.210 nan 0.000 0.507 92 L N 5.136 126.415 121.223 0.092 0.000 2.467 92 L HA 0.471 4.811 4.340 -0.000 0.000 0.213 92 L C 0.744 177.637 176.870 0.039 0.000 1.053 92 L CA 0.274 55.147 54.840 0.055 0.000 0.847 92 L CB 0.245 42.330 42.059 0.044 0.000 1.075 92 L HN 0.766 nan 8.230 nan 0.000 0.479 93 A N -0.286 122.558 122.820 0.040 0.000 2.536 93 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 93 A C -1.556 176.047 177.584 0.030 0.000 1.119 93 A CA -0.472 51.581 52.037 0.027 0.000 0.654 93 A CB 1.276 20.284 19.000 0.013 0.000 1.291 93 A HN -0.020 nan 8.150 nan 0.000 0.439 94 I N 0.013 120.596 120.570 0.021 0.000 2.646 94 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 94 I C -0.821 175.303 176.117 0.012 0.000 1.036 94 I CA -1.117 60.195 61.300 0.021 0.000 1.074 94 I CB 2.202 40.215 38.000 0.021 0.000 1.258 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 4.736 124.657 119.914 0.011 0.000 2.270 95 V HA 0.236 4.356 4.120 -0.000 0.000 0.263 95 V C 0.106 176.204 176.094 0.007 0.000 1.066 95 V CA -0.393 61.911 62.300 0.005 0.000 0.857 95 V CB -0.043 31.780 31.823 0.001 0.000 1.099 95 V HN 0.702 nan 8.190 nan 0.000 0.476 96 E N 2.759 122.963 120.200 0.006 0.000 2.254 96 E HA 0.747 5.097 4.350 -0.000 0.000 0.261 96 E C 0.722 177.324 176.600 0.004 0.000 1.051 96 E CA -0.181 56.222 56.400 0.006 0.000 0.902 96 E CB 1.355 31.059 29.700 0.006 0.000 1.168 96 E HN 0.774 nan 8.360 nan 0.000 0.423 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486