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 1www_1_W DATA FIRST_RESID 2 DATA SEQUENCE SSHPIFHRGE FSVcDSVSVW VGDKTTATDI KGKEVMVLGE VNINNSVFKQ DATA SEQUENCE YFFETKcRDX XXXXXGcRGI DSKHWNSYcT TTHTFVKALT MDGKQAAWRF DATA SEQUENCE IRIDTAcVcV LSRKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 57.977 58.200 -0.372 0.000 1.107 2 S CB 0.000 62.899 63.200 -0.502 0.000 0.593 3 S N 1.148 116.946 115.700 0.164 0.000 2.556 3 S HA 0.180 4.667 4.470 0.027 0.000 0.216 3 S C 0.272 175.036 174.600 0.272 0.000 0.970 3 S CA -0.304 57.999 58.200 0.173 0.000 0.912 3 S CB -0.091 63.163 63.200 0.089 0.000 0.790 3 S HN 0.648 nan 8.310 nan 0.000 0.504 4 H N 2.866 122.166 119.070 0.383 0.000 2.848 4 H HA 0.092 4.665 4.556 0.029 0.000 0.341 4 H C -1.940 173.505 175.328 0.195 0.000 1.060 4 H CA -1.212 54.980 56.048 0.240 0.000 1.444 4 H CB 1.175 31.018 29.762 0.136 0.000 1.446 4 H HN -0.046 nan 8.280 nan 0.000 0.583 5 P HA -0.216 nan 4.420 nan 0.000 0.217 5 P C 1.942 179.357 177.300 0.191 0.000 1.151 5 P CA 0.837 63.965 63.100 0.047 0.000 0.849 5 P CB 0.246 31.884 31.700 -0.103 0.000 0.787 6 I N -1.742 118.984 120.570 0.260 0.000 2.315 6 I HA -0.234 3.952 4.170 0.027 0.000 0.251 6 I C 1.551 177.646 176.117 -0.037 0.000 1.125 6 I CA 1.641 62.955 61.300 0.023 0.000 1.392 6 I CB -0.584 37.312 38.000 -0.172 0.000 1.065 6 I HN -0.104 nan 8.210 nan 0.000 0.424 7 F N -0.609 119.499 119.950 0.263 0.000 2.641 7 F HA -0.176 4.367 4.527 0.027 0.000 0.298 7 F C 2.309 178.348 175.800 0.399 0.000 1.146 7 F CA 1.266 59.441 58.000 0.291 0.000 1.464 7 F CB -0.605 38.526 39.000 0.217 0.000 1.101 7 F HN 0.286 nan 8.300 nan 0.000 0.585 8 H N -0.623 118.666 119.070 0.364 0.000 2.545 8 H HA 0.268 4.840 4.556 0.027 0.000 0.251 8 H C 1.626 177.127 175.328 0.290 0.000 0.934 8 H CA 0.376 56.610 56.048 0.310 0.000 1.116 8 H CB 0.367 30.242 29.762 0.189 0.000 1.439 8 H HN -0.079 nan 8.280 nan 0.000 0.445 9 R N 0.689 121.312 120.500 0.205 0.000 2.388 9 R HA 0.278 4.635 4.340 0.027 0.000 0.247 9 R C 0.558 176.823 176.300 -0.058 0.000 0.931 9 R CA 0.311 56.457 56.100 0.077 0.000 1.082 9 R CB 0.907 31.270 30.300 0.105 0.000 1.135 9 R HN 0.138 nan 8.270 nan 0.000 0.525 10 G N 1.133 109.808 108.800 -0.208 0.000 2.599 10 G HA2 0.104 4.081 3.960 0.027 0.000 0.264 10 G HA3 0.104 4.081 3.960 0.027 0.000 0.264 10 G C -0.625 173.789 174.900 -0.810 0.000 1.200 10 G CA -0.548 44.239 45.100 -0.522 0.000 0.896 10 G HN 0.112 nan 8.290 nan 0.000 0.536 11 E N -0.248 119.577 120.200 -0.626 0.000 2.167 11 E HA 0.323 4.689 4.350 0.027 0.000 0.284 11 E C -0.913 175.351 176.600 -0.559 0.000 1.016 11 E CA -0.025 56.108 56.400 -0.444 0.000 0.817 11 E CB 1.047 30.614 29.700 -0.222 0.000 1.080 11 E HN 0.256 nan 8.360 nan 0.000 0.397 12 F N 0.447 120.378 119.950 -0.032 0.000 2.497 12 F HA 0.313 4.857 4.527 0.028 0.000 0.331 12 F C 0.902 176.685 175.800 -0.028 0.000 1.060 12 F CA -0.821 57.164 58.000 -0.024 0.000 0.989 12 F CB 1.343 40.332 39.000 -0.019 0.000 1.245 12 F HN 0.194 nan 8.300 nan 0.000 0.486 13 S N 0.349 116.156 115.700 0.179 0.000 2.610 13 S HA 0.234 4.720 4.470 0.027 0.000 0.273 13 S C 0.753 175.393 174.600 0.067 0.000 1.274 13 S CA -0.632 57.615 58.200 0.078 0.000 1.023 13 S CB 1.814 65.043 63.200 0.049 0.000 0.962 13 S HN 0.532 nan 8.310 nan 0.000 0.523 14 V N 1.094 121.019 119.914 0.018 0.000 2.649 14 V HA 0.060 4.196 4.120 0.027 0.000 0.248 14 V C 0.260 176.343 176.094 -0.019 0.000 1.054 14 V CA 1.057 63.352 62.300 -0.008 0.000 1.073 14 V CB 0.198 31.998 31.823 -0.038 0.000 0.699 14 V HN 0.889 nan 8.190 nan 0.000 0.463 15 c N 0.481 119.069 118.600 -0.021 0.000 2.482 15 c HA 0.487 5.074 4.570 0.027 0.000 0.317 15 c C -0.737 173.346 174.090 -0.012 0.000 1.197 15 c CA -1.416 54.898 56.329 -0.026 0.000 1.432 15 c CB 1.168 43.646 42.510 -0.052 0.000 2.062 15 c HN 0.399 nan 8.230 nan 0.000 0.471 16 D N 2.188 122.585 120.400 -0.005 0.000 2.256 16 D HA 0.484 5.141 4.640 0.027 0.000 0.250 16 D C 0.046 176.338 176.300 -0.013 0.000 1.093 16 D CA 0.426 54.427 54.000 0.001 0.000 0.882 16 D CB 1.703 42.511 40.800 0.013 0.000 1.185 16 D HN 0.718 nan 8.370 nan 0.000 0.437 17 S N 0.196 115.886 115.700 -0.017 0.000 2.715 17 S HA 0.766 5.252 4.470 0.027 0.000 0.307 17 S C -0.573 174.004 174.600 -0.038 0.000 1.119 17 S CA -0.873 57.307 58.200 -0.033 0.000 0.937 17 S CB 2.184 65.360 63.200 -0.040 0.000 1.150 17 S HN 0.265 nan 8.310 nan 0.000 0.521 18 V N 0.257 120.134 119.914 -0.062 0.000 2.888 18 V HA 0.753 4.890 4.120 0.027 0.000 0.309 18 V C -1.334 174.675 176.094 -0.142 0.000 1.114 18 V CA -0.275 61.977 62.300 -0.079 0.000 0.940 18 V CB 2.230 34.015 31.823 -0.064 0.000 1.021 18 V HN 1.066 nan 8.190 nan 0.000 0.426 19 S N 4.386 119.965 115.700 -0.201 0.000 2.473 19 S HA 0.878 5.365 4.470 0.027 0.000 0.307 19 S C -0.654 173.647 174.600 -0.499 0.000 1.094 19 S CA -0.357 57.589 58.200 -0.424 0.000 1.070 19 S CB 1.552 64.481 63.200 -0.452 0.000 1.019 19 S HN 1.429 nan 8.310 nan 0.000 0.480 20 V N -0.156 119.385 119.914 -0.622 0.000 3.159 20 V HA 0.728 4.864 4.120 0.027 0.000 0.308 20 V C -2.017 173.787 176.094 -0.483 0.000 1.190 20 V CA -1.394 60.644 62.300 -0.437 0.000 1.037 20 V CB 1.246 32.976 31.823 -0.156 0.000 1.060 20 V HN 0.906 nan 8.190 nan 0.000 0.437 21 W N 1.039 122.295 121.300 -0.073 0.000 2.331 21 W HA 0.711 5.363 4.660 -0.012 0.000 0.306 21 W C -0.337 176.289 176.519 0.178 0.000 1.162 21 W CA -0.644 56.748 57.345 0.077 0.000 1.232 21 W CB 1.789 31.304 29.460 0.092 0.000 1.235 21 W HN 0.515 nan 8.180 nan 0.000 0.479 22 V N 3.636 123.828 119.914 0.463 0.000 2.370 22 V HA 0.501 4.638 4.120 0.027 0.000 0.279 22 V C 0.598 176.867 176.094 0.292 0.000 1.029 22 V CA -0.142 62.355 62.300 0.327 0.000 0.870 22 V CB 1.176 33.157 31.823 0.262 0.000 0.984 22 V HN 0.855 nan 8.190 nan 0.000 0.451 23 G N 2.616 111.456 108.800 0.067 0.000 3.342 23 G HA2 0.094 4.070 3.960 0.027 0.000 0.252 23 G HA3 0.094 4.070 3.960 0.027 0.000 0.252 23 G C 0.406 175.197 174.900 -0.182 0.000 1.011 23 G CA 0.227 45.114 45.100 -0.355 0.000 0.869 23 G HN 0.731 nan 8.290 nan 0.000 0.514 24 D N 0.211 120.598 120.400 -0.022 0.000 2.402 24 D HA 0.082 4.738 4.640 0.027 0.000 0.216 24 D C 0.562 176.884 176.300 0.037 0.000 1.128 24 D CA -0.380 53.618 54.000 -0.003 0.000 0.833 24 D CB 0.176 40.983 40.800 0.012 0.000 0.971 24 D HN 0.186 nan 8.370 nan 0.000 0.503 25 K N 1.359 121.811 120.400 0.087 0.000 2.436 25 K HA 0.060 4.397 4.320 0.027 0.000 0.282 25 K C 0.744 177.392 176.600 0.081 0.000 1.044 25 K CA 0.419 56.765 56.287 0.098 0.000 1.028 25 K CB 0.636 33.236 32.500 0.167 0.000 0.919 25 K HN 0.072 nan 8.250 nan 0.000 0.474 26 T N -0.810 113.770 114.554 0.044 0.000 2.999 26 T HA 0.019 4.385 4.350 0.027 0.000 0.247 26 T C 0.879 175.593 174.700 0.025 0.000 1.012 26 T CA 0.402 62.524 62.100 0.036 0.000 1.048 26 T CB 0.092 68.975 68.868 0.024 0.000 1.020 26 T HN 0.639 nan 8.240 nan 0.000 0.478 27 T N -0.323 114.236 114.554 0.007 0.000 2.916 27 T HA 0.853 5.219 4.350 0.027 0.000 0.292 27 T C -0.834 173.846 174.700 -0.034 0.000 1.064 27 T CA -0.272 61.825 62.100 -0.006 0.000 1.011 27 T CB 2.040 70.904 68.868 -0.007 0.000 1.152 27 T HN 0.837 nan 8.240 nan 0.000 0.510 28 A N 1.036 123.831 122.820 -0.042 0.000 2.540 28 A HA 0.819 5.155 4.320 0.027 0.000 0.291 28 A C -0.365 177.189 177.584 -0.051 0.000 1.083 28 A CA -0.575 51.417 52.037 -0.075 0.000 0.650 28 A CB 0.810 19.738 19.000 -0.120 0.000 1.292 28 A HN 1.627 nan 8.150 nan 0.000 0.435 29 T N -0.193 114.325 114.554 -0.059 0.000 2.829 29 T HA 0.628 4.994 4.350 0.027 0.000 0.280 29 T C -0.436 174.280 174.700 0.027 0.000 0.999 29 T CA -0.230 61.858 62.100 -0.020 0.000 0.983 29 T CB 1.236 70.087 68.868 -0.029 0.000 0.968 29 T HN 0.857 nan 8.240 nan 0.000 0.446 30 D N 2.069 122.499 120.400 0.050 0.000 2.440 30 D HA 0.164 4.821 4.640 0.027 0.000 0.269 30 D C 1.269 177.650 176.300 0.136 0.000 1.249 30 D CA -1.316 52.741 54.000 0.096 0.000 1.055 30 D CB 0.382 41.216 40.800 0.056 0.000 1.104 30 D HN 0.416 nan 8.370 nan 0.000 0.561 31 I N -1.070 119.551 120.570 0.086 0.000 2.700 31 I HA -0.175 4.011 4.170 0.027 0.000 0.261 31 I C 1.721 177.783 176.117 -0.093 0.000 1.219 31 I CA 1.205 62.440 61.300 -0.108 0.000 1.463 31 I CB -0.043 37.842 38.000 -0.192 0.000 1.092 31 I HN 0.263 nan 8.210 nan 0.000 0.452 32 K N -0.098 120.289 120.400 -0.022 0.000 2.374 32 K HA 0.260 4.597 4.320 0.027 0.000 0.196 32 K C 1.169 177.767 176.600 -0.003 0.000 1.023 32 K CA 0.632 56.906 56.287 -0.022 0.000 1.103 32 K CB 0.436 32.930 32.500 -0.011 0.000 0.848 32 K HN 0.403 nan 8.250 nan 0.000 0.528 33 G N 2.202 111.013 108.800 0.019 0.000 2.157 33 G HA2 -0.269 3.707 3.960 0.027 0.000 0.248 33 G HA3 -0.269 3.707 3.960 0.027 0.000 0.248 33 G C -0.040 174.867 174.900 0.012 0.000 0.979 33 G CA -0.048 45.065 45.100 0.021 0.000 0.650 33 G HN 0.205 nan 8.290 nan 0.000 0.529 34 K N 1.004 121.411 120.400 0.013 0.000 2.201 34 K HA 0.420 4.756 4.320 0.027 0.000 0.278 34 K C 0.081 176.685 176.600 0.006 0.000 1.027 34 K CA -0.506 55.786 56.287 0.008 0.000 0.909 34 K CB 0.875 33.380 32.500 0.010 0.000 1.062 34 K HN 0.176 nan 8.250 nan 0.000 0.465 35 E N 3.269 123.470 120.200 0.001 0.000 2.292 35 E HA 0.049 4.416 4.350 0.027 0.000 0.265 35 E C -0.516 176.086 176.600 0.002 0.000 1.093 35 E CA -0.268 56.130 56.400 -0.003 0.000 0.922 35 E CB 0.365 30.062 29.700 -0.004 0.000 1.001 35 E HN 0.379 nan 8.360 nan 0.000 0.444 36 V N 1.951 121.866 119.914 0.002 0.000 3.046 36 V HA 0.558 4.695 4.120 0.027 0.000 0.316 36 V C -0.163 175.937 176.094 0.009 0.000 1.104 36 V CA -1.207 61.099 62.300 0.009 0.000 1.006 36 V CB 1.885 33.717 31.823 0.013 0.000 1.058 36 V HN 0.760 nan 8.190 nan 0.000 0.440 37 M N 2.622 122.234 119.600 0.020 0.000 2.233 37 M HA 0.587 5.083 4.480 0.027 0.000 0.355 37 M C -1.168 175.156 176.300 0.041 0.000 1.191 37 M CA -0.476 54.840 55.300 0.027 0.000 1.101 37 M CB 1.398 34.016 32.600 0.029 0.000 1.592 37 M HN 0.707 nan 8.290 nan 0.000 0.461 38 V N 6.220 126.163 119.914 0.049 0.000 2.370 38 V HA 0.312 4.448 4.120 0.027 0.000 0.283 38 V C 0.220 176.371 176.094 0.096 0.000 1.023 38 V CA -0.968 61.383 62.300 0.085 0.000 0.857 38 V CB 1.067 32.947 31.823 0.096 0.000 0.985 38 V HN 0.707 nan 8.190 nan 0.000 0.443 39 L N 3.509 124.798 121.223 0.110 0.000 2.476 39 L HA 0.350 4.706 4.340 0.027 0.000 0.255 39 L C 1.575 178.497 176.870 0.087 0.000 1.218 39 L CA 0.844 55.737 54.840 0.090 0.000 0.819 39 L CB 0.615 42.731 42.059 0.095 0.000 1.119 39 L HN 0.771 nan 8.230 nan 0.000 0.485 40 G N 0.205 109.036 108.800 0.050 0.000 2.986 40 G HA2 0.085 4.061 3.960 0.027 0.000 0.213 40 G HA3 0.085 4.061 3.960 0.027 0.000 0.213 40 G C 0.495 175.402 174.900 0.012 0.000 1.156 40 G CA 0.044 45.153 45.100 0.015 0.000 0.763 40 G HN 0.605 nan 8.290 nan 0.000 0.547 41 E N -1.341 118.886 120.200 0.046 0.000 2.429 41 E HA 0.556 4.923 4.350 0.027 0.000 0.276 41 E C -1.842 174.814 176.600 0.093 0.000 0.953 41 E CA -0.745 55.693 56.400 0.063 0.000 0.787 41 E CB 3.299 33.021 29.700 0.037 0.000 1.307 41 E HN 0.013 nan 8.360 nan 0.000 0.458 42 V N 1.235 121.221 119.914 0.120 0.000 3.048 42 V HA 0.512 4.648 4.120 0.027 0.000 0.303 42 V C -1.991 174.164 176.094 0.101 0.000 1.214 42 V CA -0.678 61.686 62.300 0.107 0.000 0.984 42 V CB 2.219 34.123 31.823 0.136 0.000 1.054 42 V HN 0.657 nan 8.190 nan 0.000 0.430 43 N N 4.334 123.051 118.700 0.028 0.000 2.678 43 N HA 0.485 5.242 4.740 0.027 0.000 0.231 43 N C -1.011 174.492 175.510 -0.011 0.000 1.038 43 N CA -0.292 52.768 53.050 0.016 0.000 0.932 43 N CB 0.222 38.699 38.487 -0.017 0.000 1.176 43 N HN 0.663 nan 8.380 nan 0.000 0.511 44 I N 2.808 123.435 120.570 0.095 0.000 2.287 44 I HA 0.206 4.393 4.170 0.027 0.000 0.290 44 I C 0.019 176.174 176.117 0.064 0.000 1.069 44 I CA -0.280 61.045 61.300 0.041 0.000 1.237 44 I CB -0.150 37.908 38.000 0.097 0.000 1.418 44 I HN 0.495 nan 8.210 nan 0.000 0.481 45 N N 5.531 124.224 118.700 -0.011 0.000 2.696 45 N HA -0.259 4.497 4.740 0.027 0.000 0.256 45 N C 0.219 175.725 175.510 -0.006 0.000 1.031 45 N CA 0.349 53.394 53.050 -0.008 0.000 0.730 45 N CB -1.013 37.477 38.487 0.005 0.000 0.894 45 N HN 0.677 nan 8.380 nan 0.000 0.544 46 N N -2.655 116.033 118.700 -0.020 0.000 2.936 46 N HA -0.200 4.556 4.740 0.027 0.000 0.236 46 N C -0.709 174.768 175.510 -0.056 0.000 0.930 46 N CA 1.612 54.642 53.050 -0.034 0.000 0.966 46 N CB -0.939 37.529 38.487 -0.031 0.000 1.090 46 N HN 0.571 nan 8.380 nan 0.000 0.592 47 S N 0.487 116.155 115.700 -0.054 0.000 2.461 47 S HA 0.508 4.995 4.470 0.027 0.000 0.322 47 S C 0.086 174.543 174.600 -0.239 0.000 1.063 47 S CA -0.532 57.563 58.200 -0.176 0.000 1.120 47 S CB 0.812 63.896 63.200 -0.193 0.000 0.968 47 S HN 0.102 nan 8.310 nan 0.000 0.467 48 V N 6.538 126.302 119.914 -0.250 0.000 2.485 48 V HA 0.230 4.367 4.120 0.027 0.000 0.287 48 V C -0.407 175.489 176.094 -0.331 0.000 1.022 48 V CA 0.500 62.692 62.300 -0.180 0.000 1.067 48 V CB -0.435 31.312 31.823 -0.126 0.000 0.967 48 V HN 0.713 nan 8.190 nan 0.000 0.479 49 F N 3.810 123.750 119.950 -0.018 0.000 2.508 49 F HA 0.528 5.066 4.527 0.018 0.000 0.325 49 F C 0.185 175.985 175.800 0.000 0.000 1.090 49 F CA -1.082 56.914 58.000 -0.006 0.000 0.945 49 F CB 1.945 40.941 39.000 -0.005 0.000 1.156 49 F HN 0.343 nan 8.300 nan 0.000 0.463 50 K N 2.527 123.063 120.400 0.227 0.000 2.258 50 K HA 0.241 4.578 4.320 0.027 0.000 0.284 50 K C -0.528 176.120 176.600 0.079 0.000 1.051 50 K CA -0.346 56.005 56.287 0.106 0.000 0.923 50 K CB 0.856 33.417 32.500 0.103 0.000 1.046 50 K HN 0.648 nan 8.250 nan 0.000 0.474 51 Q N 3.215 122.989 119.800 -0.043 0.000 2.281 51 Q HA 0.113 4.469 4.340 0.027 0.000 0.267 51 Q C -1.468 174.284 176.000 -0.413 0.000 1.053 51 Q CA 0.251 55.951 55.803 -0.171 0.000 0.905 51 Q CB 0.303 28.997 28.738 -0.074 0.000 1.195 51 Q HN 0.585 nan 8.270 nan 0.000 0.398 52 Y N 2.887 122.889 120.300 -0.497 0.000 2.536 52 Y HA 0.551 5.133 4.550 0.053 0.000 0.347 52 Y C -1.005 174.509 175.900 -0.643 0.000 1.000 52 Y CA -0.721 57.151 58.100 -0.381 0.000 1.051 52 Y CB 1.426 39.786 38.460 -0.167 0.000 1.259 52 Y HN 0.495 nan 8.280 nan 0.000 0.468 53 F N 2.071 122.313 119.950 0.486 0.000 2.578 53 F HA 0.359 4.906 4.527 0.032 0.000 0.311 53 F C -1.026 175.046 175.800 0.454 0.000 1.094 53 F CA -1.216 57.023 58.000 0.400 0.000 0.923 53 F CB 1.327 40.453 39.000 0.211 0.000 1.230 53 F HN 0.258 nan 8.300 nan 0.000 0.450 54 F N 3.291 123.472 119.950 0.386 0.000 2.390 54 F HA 0.421 4.961 4.527 0.022 0.000 0.361 54 F C -0.185 175.622 175.800 0.011 0.000 1.124 54 F CA -0.060 57.930 58.000 -0.016 0.000 1.149 54 F CB 0.299 39.190 39.000 -0.183 0.000 1.160 54 F HN 0.455 nan 8.300 nan 0.000 0.501 55 E N 3.658 123.670 120.200 -0.315 0.000 2.248 55 E HA 0.393 4.759 4.350 0.027 0.000 0.267 55 E C -1.050 175.361 176.600 -0.316 0.000 0.877 55 E CA -1.028 55.267 56.400 -0.174 0.000 0.759 55 E CB 2.178 31.843 29.700 -0.057 0.000 1.182 55 E HN 0.379 nan 8.360 nan 0.000 0.418 56 T N 2.622 117.079 114.554 -0.160 0.000 2.824 56 T HA 0.439 4.805 4.350 0.027 0.000 0.282 56 T C -0.607 174.028 174.700 -0.107 0.000 0.993 56 T CA -0.895 61.119 62.100 -0.143 0.000 0.967 56 T CB 1.042 69.874 68.868 -0.060 0.000 0.960 56 T HN 0.500 nan 8.240 nan 0.000 0.441 57 K N 0.299 120.638 120.400 -0.101 0.000 2.509 57 K HA 0.711 5.047 4.320 0.027 0.000 0.266 57 K C -0.919 175.641 176.600 -0.067 0.000 0.987 57 K CA -0.878 55.357 56.287 -0.085 0.000 0.868 57 K CB 0.800 33.259 32.500 -0.068 0.000 1.421 57 K HN 0.483 nan 8.250 nan 0.000 0.444 58 c N 1.763 120.329 118.600 -0.057 0.000 2.611 58 c HA 0.096 4.682 4.570 0.027 0.000 0.416 58 c C 1.698 175.771 174.090 -0.028 0.000 1.366 58 c CA -0.201 56.105 56.329 -0.039 0.000 1.761 58 c CB -0.549 41.946 42.510 -0.025 0.000 2.619 58 c HN 0.898 nan 8.230 nan 0.000 0.606 59 R N 1.111 121.599 120.500 -0.021 0.000 2.369 59 R HA -0.048 4.308 4.340 0.027 0.000 0.200 59 R C 0.489 176.785 176.300 -0.007 0.000 1.046 59 R CA 0.412 56.503 56.100 -0.015 0.000 1.057 59 R CB -0.475 29.820 30.300 -0.009 0.000 0.888 59 R HN 0.891 nan 8.270 nan 0.000 0.474 68 c N 0.290 118.899 118.600 0.015 0.000 2.520 68 c HA 0.747 5.333 4.570 0.027 0.000 0.376 68 c C 1.115 175.194 174.090 -0.018 0.000 1.268 68 c CA -0.828 55.491 56.329 -0.018 0.000 2.414 68 c CB 0.789 43.264 42.510 -0.058 0.000 2.521 68 c HN 0.881 nan 8.230 nan 0.000 0.618 69 R N 0.499 120.984 120.500 -0.025 0.000 2.491 69 R HA 0.409 4.766 4.340 0.027 0.000 0.283 69 R C 1.315 177.596 176.300 -0.031 0.000 1.072 69 R CA 1.279 57.360 56.100 -0.032 0.000 1.048 69 R CB -0.029 30.248 30.300 -0.037 0.000 0.983 69 R HN 1.249 nan 8.270 nan 0.000 0.450 70 G N 3.815 112.597 108.800 -0.031 0.000 2.184 70 G HA2 -0.255 3.721 3.960 0.027 0.000 0.264 70 G HA3 -0.255 3.721 3.960 0.027 0.000 0.264 70 G C 0.243 175.136 174.900 -0.013 0.000 0.975 70 G CA 0.086 45.173 45.100 -0.021 0.000 0.642 70 G HN 0.472 nan 8.290 nan 0.000 0.536 71 I N 1.394 121.957 120.570 -0.012 0.000 2.696 71 I HA 0.195 4.381 4.170 0.027 0.000 0.284 71 I C 0.490 176.647 176.117 0.067 0.000 1.129 71 I CA -0.939 60.359 61.300 -0.003 0.000 1.410 71 I CB 0.920 38.919 38.000 -0.003 0.000 1.399 71 I HN 0.104 nan 8.210 nan 0.000 0.579 72 D N 3.750 124.236 120.400 0.144 0.000 2.435 72 D HA 0.012 4.669 4.640 0.027 0.000 0.230 72 D C 0.983 177.437 176.300 0.257 0.000 1.215 72 D CA 0.336 54.472 54.000 0.226 0.000 0.947 72 D CB 0.486 41.511 40.800 0.374 0.000 1.048 72 D HN 0.426 nan 8.370 nan 0.000 0.512 73 S N 3.155 118.934 115.700 0.132 0.000 2.555 73 S HA -0.113 4.374 4.470 0.027 0.000 0.230 73 S C 1.661 176.281 174.600 0.034 0.000 0.978 73 S CA 0.682 58.945 58.200 0.106 0.000 0.934 73 S CB 0.041 63.277 63.200 0.060 0.000 0.766 73 S HN 0.546 nan 8.310 nan 0.000 0.533 74 K N 0.403 120.776 120.400 -0.045 0.000 2.025 74 K HA -0.087 4.249 4.320 0.027 0.000 0.207 74 K C 1.342 177.763 176.600 -0.298 0.000 1.049 74 K CA 1.862 58.012 56.287 -0.228 0.000 0.933 74 K CB -0.238 32.021 32.500 -0.402 0.000 0.714 74 K HN 0.525 nan 8.250 nan 0.000 0.438 75 H N -2.545 116.512 119.070 -0.020 0.000 2.575 75 H HA 0.210 4.783 4.556 0.027 0.000 0.267 75 H C -0.809 174.277 175.328 -0.403 0.000 0.966 75 H CA -0.059 55.837 56.048 -0.254 0.000 1.165 75 H CB 0.292 29.813 29.762 -0.402 0.000 1.433 75 H HN 0.107 nan 8.280 nan 0.000 0.544 76 W N 0.615 121.974 121.300 0.098 0.000 2.998 76 W HA 0.335 5.012 4.660 0.029 0.000 0.335 76 W C -0.801 175.750 176.519 0.054 0.000 1.110 76 W CA -0.952 56.437 57.345 0.073 0.000 1.230 76 W CB 0.868 30.368 29.460 0.067 0.000 1.405 76 W HN -0.197 nan 8.180 nan 0.000 0.493 77 N N 1.553 120.448 118.700 0.325 0.000 2.493 77 N HA 0.685 5.442 4.740 0.027 0.000 0.275 77 N C -0.522 175.144 175.510 0.259 0.000 1.186 77 N CA -0.004 53.181 53.050 0.224 0.000 0.978 77 N CB 1.391 39.984 38.487 0.177 0.000 1.184 77 N HN 0.427 nan 8.380 nan 0.000 0.487 78 S N -0.101 115.735 115.700 0.227 0.000 2.611 78 S HA 0.644 5.130 4.470 0.027 0.000 0.270 78 S C -1.878 172.890 174.600 0.280 0.000 1.131 78 S CA -0.946 57.375 58.200 0.202 0.000 0.826 78 S CB 0.618 63.856 63.200 0.063 0.000 1.095 78 S HN 0.623 nan 8.310 nan 0.000 0.461 79 Y N -2.071 118.232 120.300 0.006 0.000 2.677 79 Y HA 0.808 5.375 4.550 0.028 0.000 0.334 79 Y C -1.114 174.777 175.900 -0.015 0.000 1.196 79 Y CA -1.567 56.532 58.100 -0.002 0.000 1.059 79 Y CB 0.206 38.668 38.460 0.004 0.000 1.315 79 Y HN 0.888 nan 8.280 nan 0.000 0.455 80 c N 1.412 120.008 118.600 -0.007 0.000 2.365 80 c HA 0.869 5.455 4.570 0.027 0.000 0.351 80 c C 0.146 174.212 174.090 -0.041 0.000 1.240 80 c CA -0.076 56.194 56.329 -0.099 0.000 2.062 80 c CB 1.039 43.529 42.510 -0.035 0.000 2.387 80 c HN 0.845 nan 8.230 nan 0.000 0.537 81 T N 1.073 115.558 114.554 -0.116 0.000 2.894 81 T HA 0.418 4.784 4.350 0.027 0.000 0.309 81 T C -0.638 174.005 174.700 -0.095 0.000 1.208 81 T CA -0.205 61.868 62.100 -0.045 0.000 1.016 81 T CB 1.360 70.227 68.868 -0.001 0.000 1.192 81 T HN 0.665 nan 8.240 nan 0.000 0.491 82 T N 3.660 118.155 114.554 -0.097 0.000 2.779 82 T HA 0.473 4.839 4.350 0.027 0.000 0.296 82 T C 0.563 175.042 174.700 -0.368 0.000 0.938 82 T CA -0.302 61.682 62.100 -0.193 0.000 1.119 82 T CB 0.316 69.082 68.868 -0.169 0.000 0.891 82 T HN 0.773 nan 8.240 nan 0.000 0.526 83 T N 1.423 115.747 114.554 -0.383 0.000 2.952 83 T HA 0.640 5.006 4.350 0.027 0.000 0.286 83 T C -0.427 173.911 174.700 -0.604 0.000 1.024 83 T CA -0.906 60.921 62.100 -0.455 0.000 1.029 83 T CB 0.959 69.709 68.868 -0.197 0.000 1.094 83 T HN 0.627 nan 8.240 nan 0.000 0.515 84 H N -0.709 118.294 119.070 -0.113 0.000 2.713 84 H HA 0.819 5.391 4.556 0.027 0.000 0.340 84 H C 0.117 175.318 175.328 -0.213 0.000 1.271 84 H CA -0.787 55.148 56.048 -0.189 0.000 1.306 84 H CB 1.704 31.289 29.762 -0.294 0.000 1.839 84 H HN 0.830 nan 8.280 nan 0.000 0.627 85 T N -0.211 114.254 114.554 -0.147 0.000 2.883 85 T HA 0.523 4.889 4.350 0.027 0.000 0.296 85 T C -1.727 172.730 174.700 -0.405 0.000 1.117 85 T CA -0.700 61.306 62.100 -0.155 0.000 1.006 85 T CB 0.555 69.409 68.868 -0.024 0.000 1.191 85 T HN 0.299 nan 8.240 nan 0.000 0.508 86 F N 1.812 121.773 119.950 0.018 0.000 2.444 86 F HA 0.730 5.274 4.527 0.028 0.000 0.342 86 F C 0.049 175.952 175.800 0.172 0.000 1.121 86 F CA -0.575 57.446 58.000 0.035 0.000 0.997 86 F CB 1.901 40.841 39.000 -0.099 0.000 1.130 86 F HN 0.267 nan 8.300 nan 0.000 0.454 87 V N 4.236 124.346 119.914 0.327 0.000 2.789 87 V HA 0.467 4.604 4.120 0.027 0.000 0.311 87 V C -0.688 175.446 176.094 0.067 0.000 1.073 87 V CA -1.067 61.407 62.300 0.291 0.000 0.921 87 V CB 2.031 33.966 31.823 0.186 0.000 1.009 87 V HN 0.637 nan 8.190 nan 0.000 0.426 88 K N 3.620 123.831 120.400 -0.314 0.000 2.448 88 K HA 0.658 4.995 4.320 0.027 0.000 0.278 88 K C -0.320 175.777 176.600 -0.838 0.000 1.009 88 K CA 1.012 56.674 56.287 -1.042 0.000 0.995 88 K CB 0.953 32.589 32.500 -1.440 0.000 0.917 88 K HN 1.038 nan 8.250 nan 0.000 0.481 89 A N 3.451 125.730 122.820 -0.902 0.000 2.589 89 A HA 0.453 4.789 4.320 0.027 0.000 0.296 89 A C -1.854 175.677 177.584 -0.088 0.000 1.062 89 A CA -0.855 50.988 52.037 -0.322 0.000 0.686 89 A CB 0.898 19.950 19.000 0.087 0.000 1.282 89 A HN 0.585 nan 8.150 nan 0.000 0.404 90 L N 2.496 123.932 121.223 0.355 0.000 2.385 90 L HA 0.549 4.905 4.340 0.027 0.000 0.281 90 L C 0.803 177.796 176.870 0.206 0.000 1.106 90 L CA 1.019 56.098 54.840 0.397 0.000 0.856 90 L CB 0.429 42.717 42.059 0.381 0.000 1.186 90 L HN 0.988 nan 8.230 nan 0.000 0.453 91 T N 2.424 117.066 114.554 0.146 0.000 2.807 91 T HA 0.675 5.041 4.350 0.027 0.000 0.277 91 T C -0.333 174.414 174.700 0.079 0.000 1.006 91 T CA -1.063 61.092 62.100 0.091 0.000 1.006 91 T CB 1.436 70.334 68.868 0.051 0.000 1.274 91 T HN 0.397 nan 8.240 nan 0.000 0.569 92 M N 1.511 121.145 119.600 0.056 0.000 2.271 92 M HA 0.386 4.882 4.480 0.027 0.000 0.285 92 M C -1.990 174.331 176.300 0.035 0.000 1.059 92 M CA -0.350 54.978 55.300 0.047 0.000 0.940 92 M CB 2.084 34.710 32.600 0.043 0.000 1.636 92 M HN 0.847 nan 8.290 nan 0.000 0.460 93 D N 2.494 122.914 120.400 0.034 0.000 2.346 93 D HA 0.578 5.235 4.640 0.027 0.000 0.255 93 D C 0.507 176.822 176.300 0.025 0.000 1.276 93 D CA 0.942 54.958 54.000 0.027 0.000 0.941 93 D CB 0.986 41.802 40.800 0.027 0.000 1.199 93 D HN 0.929 nan 8.370 nan 0.000 0.537 94 G N 3.306 112.119 108.800 0.022 0.000 2.512 94 G HA2 -0.300 3.677 3.960 0.027 0.000 0.254 94 G HA3 -0.300 3.677 3.960 0.027 0.000 0.254 94 G C 0.323 175.236 174.900 0.022 0.000 1.199 94 G CA -0.113 44.999 45.100 0.020 0.000 0.941 94 G HN 0.400 nan 8.290 nan 0.000 0.569 95 K N 1.460 121.872 120.400 0.020 0.000 2.627 95 K HA 0.305 4.642 4.320 0.027 0.000 0.212 95 K C 0.740 177.355 176.600 0.025 0.000 1.041 95 K CA 0.365 56.665 56.287 0.021 0.000 1.205 95 K CB 0.492 33.002 32.500 0.017 0.000 0.936 95 K HN 0.416 nan 8.250 nan 0.000 0.489 96 Q N 0.856 120.674 119.800 0.029 0.000 2.506 96 Q HA 0.375 4.731 4.340 0.027 0.000 0.242 96 Q C -0.843 175.185 176.000 0.046 0.000 1.060 96 Q CA -0.508 55.316 55.803 0.035 0.000 0.826 96 Q CB 1.588 30.347 28.738 0.034 0.000 1.169 96 Q HN 0.192 nan 8.270 nan 0.000 0.521 97 A N 1.950 124.800 122.820 0.050 0.000 2.409 97 A HA 0.691 5.027 4.320 0.027 0.000 0.267 97 A C -0.346 177.290 177.584 0.086 0.000 1.127 97 A CA 0.003 52.080 52.037 0.067 0.000 0.795 97 A CB 0.461 19.497 19.000 0.060 0.000 1.061 97 A HN 0.696 nan 8.150 nan 0.000 0.502 98 A N 2.324 125.213 122.820 0.115 0.000 2.527 98 A HA 0.649 4.986 4.320 0.027 0.000 0.293 98 A C -0.838 176.895 177.584 0.248 0.000 1.117 98 A CA -0.493 51.633 52.037 0.149 0.000 0.723 98 A CB 0.887 19.949 19.000 0.104 0.000 1.313 98 A HN 1.114 nan 8.150 nan 0.000 0.411 99 W N 3.068 124.354 121.300 -0.024 0.000 2.120 99 W HA 0.346 5.019 4.660 0.022 0.000 0.371 99 W C -0.541 175.916 176.519 -0.103 0.000 0.865 99 W CA -0.357 56.951 57.345 -0.061 0.000 1.529 99 W CB 0.225 29.644 29.460 -0.068 0.000 1.623 99 W HN 0.592 nan 8.180 nan 0.000 0.325 100 R N 2.851 123.212 120.500 -0.232 0.000 2.778 100 R HA 0.425 4.781 4.340 0.027 0.000 0.277 100 R C -1.034 175.035 176.300 -0.384 0.000 0.977 100 R CA -1.080 54.868 56.100 -0.254 0.000 0.950 100 R CB 1.524 31.793 30.300 -0.052 0.000 1.165 100 R HN 0.101 nan 8.270 nan 0.000 0.474 101 F N 2.556 122.418 119.950 -0.147 0.000 2.467 101 F HA 0.292 4.834 4.527 0.026 0.000 0.362 101 F C 0.971 176.789 175.800 0.029 0.000 1.090 101 F CA -0.283 57.674 58.000 -0.072 0.000 1.202 101 F CB 0.517 39.511 39.000 -0.009 0.000 1.113 101 F HN 0.329 nan 8.300 nan 0.000 0.541 102 I N 0.440 121.123 120.570 0.187 0.000 3.023 102 I HA 0.619 4.806 4.170 0.027 0.000 0.312 102 I C -0.506 175.602 176.117 -0.014 0.000 1.056 102 I CA -1.389 59.959 61.300 0.079 0.000 1.033 102 I CB 1.928 39.865 38.000 -0.104 0.000 1.233 102 I HN 0.396 nan 8.210 nan 0.000 0.462 103 R N 4.405 124.801 120.500 -0.174 0.000 2.234 103 R HA 0.630 4.987 4.340 0.027 0.000 0.324 103 R C -0.860 175.215 176.300 -0.374 0.000 1.054 103 R CA -0.437 55.360 56.100 -0.505 0.000 0.912 103 R CB 0.783 30.805 30.300 -0.463 0.000 1.030 103 R HN 0.808 nan 8.270 nan 0.000 0.455 104 I N 0.395 120.780 120.570 -0.309 0.000 2.894 104 I HA 0.407 4.594 4.170 0.027 0.000 0.302 104 I C -1.146 174.981 176.117 0.017 0.000 1.188 104 I CA -1.145 60.065 61.300 -0.151 0.000 1.014 104 I CB 2.316 40.199 38.000 -0.194 0.000 1.242 104 I HN 0.434 nan 8.210 nan 0.000 0.430 105 D N 3.492 123.934 120.400 0.070 0.000 2.493 105 D HA 0.130 4.786 4.640 0.027 0.000 0.240 105 D C 0.540 176.817 176.300 -0.038 0.000 1.142 105 D CA 0.544 54.545 54.000 0.003 0.000 0.872 105 D CB 1.526 42.307 40.800 -0.031 0.000 1.173 105 D HN 0.766 nan 8.370 nan 0.000 0.467 106 T N -0.658 113.847 114.554 -0.081 0.000 3.028 106 T HA 0.469 4.836 4.350 0.027 0.000 0.262 106 T C -0.270 174.406 174.700 -0.040 0.000 0.916 106 T CA 0.481 62.564 62.100 -0.028 0.000 0.873 106 T CB 0.342 69.203 68.868 -0.012 0.000 1.232 106 T HN 0.574 nan 8.240 nan 0.000 0.529 107 A N -0.315 122.447 122.820 -0.096 0.000 2.540 107 A HA 0.648 4.984 4.320 0.027 0.000 0.291 107 A C -1.619 175.896 177.584 -0.116 0.000 1.083 107 A CA -0.547 51.440 52.037 -0.085 0.000 0.650 107 A CB 0.820 19.778 19.000 -0.071 0.000 1.292 107 A HN 0.304 nan 8.150 nan 0.000 0.435 108 c N 1.561 120.104 118.600 -0.094 0.000 2.381 108 c HA 0.771 5.357 4.570 0.027 0.000 0.328 108 c C -0.428 173.604 174.090 -0.097 0.000 1.190 108 c CA 0.143 56.414 56.329 -0.097 0.000 1.369 108 c CB -0.426 42.040 42.510 -0.072 0.000 2.029 108 c HN 1.683 nan 8.230 nan 0.000 0.448 109 V N 3.507 123.348 119.914 -0.121 0.000 3.019 109 V HA 0.736 4.872 4.120 0.027 0.000 0.317 109 V C 0.097 176.084 176.094 -0.178 0.000 1.094 109 V CA -0.691 61.531 62.300 -0.130 0.000 1.000 109 V CB 1.132 32.880 31.823 -0.126 0.000 1.060 109 V HN 0.960 nan 8.190 nan 0.000 0.443 110 c N 2.791 121.282 118.600 -0.182 0.000 2.347 110 c HA 0.726 5.312 4.570 0.027 0.000 0.353 110 c C 0.118 174.032 174.090 -0.294 0.000 1.273 110 c CA -0.078 56.112 56.329 -0.233 0.000 1.861 110 c CB -0.424 41.981 42.510 -0.174 0.000 2.420 110 c HN 0.814 nan 8.230 nan 0.000 0.542 111 V N 8.065 127.701 119.914 -0.464 0.000 2.370 111 V HA 0.351 4.488 4.120 0.027 0.000 0.279 111 V C 0.067 176.010 176.094 -0.252 0.000 1.029 111 V CA -0.475 61.563 62.300 -0.435 0.000 0.870 111 V CB 1.003 32.351 31.823 -0.792 0.000 0.984 111 V HN 0.706 nan 8.190 nan 0.000 0.451 112 L N 4.158 125.287 121.223 -0.157 0.000 2.334 112 L HA 0.670 5.026 4.340 0.027 0.000 0.277 112 L C 0.311 177.264 176.870 0.138 0.000 1.075 112 L CA 0.756 55.534 54.840 -0.104 0.000 0.804 112 L CB 1.735 43.570 42.059 -0.373 0.000 1.174 112 L HN 0.759 nan 8.230 nan 0.000 0.438 113 S N 3.448 119.369 115.700 0.368 0.000 2.689 113 S HA 0.509 4.995 4.470 0.027 0.000 0.274 113 S C -0.528 174.356 174.600 0.473 0.000 1.176 113 S CA -0.808 57.631 58.200 0.399 0.000 1.014 113 S CB 0.616 63.978 63.200 0.270 0.000 1.071 113 S HN 0.604 nan 8.310 nan 0.000 0.478 114 R N 2.642 123.321 120.500 0.299 0.000 2.679 114 R HA 0.305 4.661 4.340 0.027 0.000 0.268 114 R C 0.371 176.650 176.300 -0.034 0.000 1.044 114 R CA 0.261 56.297 56.100 -0.108 0.000 1.105 114 R CB 0.486 30.650 30.300 -0.227 0.000 0.989 114 R HN 0.641 nan 8.270 nan 0.000 0.447 115 K N 2.029 122.371 120.400 -0.096 0.000 2.354 115 K HA 0.821 5.158 4.320 0.027 0.000 0.238 115 K C -0.484 176.083 176.600 -0.056 0.000 1.068 115 K CA -0.653 55.611 56.287 -0.038 0.000 0.925 115 K CB 0.989 33.479 32.500 -0.018 0.000 1.286 115 K HN 0.636 nan 8.250 nan 0.000 0.500 116 A N 0.000 122.800 122.820 -0.033 0.000 2.254 116 A HA 0.000 4.336 4.320 0.027 0.000 0.244 116 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 116 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486