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 1tg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.704 174.600 0.173 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 2 L N 1.719 123.073 121.223 0.217 0.000 2.064 2 L HA -0.067 4.273 4.340 -0.000 0.000 0.216 2 L C 2.109 179.133 176.870 0.258 0.000 1.077 2 L CA 2.019 57.046 54.840 0.311 0.000 0.766 2 L CB -1.008 41.206 42.059 0.258 0.000 0.890 2 L HN 0.848 nan 8.230 nan 0.000 0.435 3 L N -1.212 120.104 121.223 0.155 0.000 2.056 3 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 3 L C 2.499 179.439 176.870 0.118 0.000 1.078 3 L CA 1.481 56.388 54.840 0.112 0.000 0.749 3 L CB -0.404 41.696 42.059 0.067 0.000 0.901 3 L HN 0.366 nan 8.230 nan 0.000 0.433 4 E N -0.601 119.660 120.200 0.103 0.000 2.072 4 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 4 E C 1.978 178.740 176.600 0.269 0.000 0.985 4 E CA 1.134 57.601 56.400 0.111 0.000 0.801 4 E CB -0.127 29.500 29.700 -0.121 0.000 0.750 4 E HN 0.294 nan 8.360 nan 0.000 0.452 5 F N 1.337 121.377 119.950 0.150 0.000 2.126 5 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 5 F C 2.117 177.985 175.800 0.113 0.000 1.096 5 F CA 1.770 59.872 58.000 0.170 0.000 1.255 5 F CB -0.889 38.243 39.000 0.220 0.000 0.997 5 F HN -0.035 nan 8.300 nan 0.000 0.479 6 G N -0.060 108.773 108.800 0.054 0.000 2.418 6 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 6 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 6 G C 1.795 176.680 174.900 -0.025 0.000 1.158 6 G CA 0.912 45.969 45.100 -0.072 0.000 0.771 6 G HN 0.438 nan 8.290 nan 0.000 0.545 7 K N -0.289 120.146 120.400 0.058 0.000 2.057 7 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 7 K C 2.420 179.081 176.600 0.101 0.000 1.050 7 K CA 1.200 57.535 56.287 0.080 0.000 0.935 7 K CB -0.257 32.309 32.500 0.110 0.000 0.715 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 M N 0.800 120.484 119.600 0.140 0.000 2.117 8 M HA -0.162 4.317 4.480 -0.000 0.000 0.262 8 M C 1.883 178.190 176.300 0.012 0.000 1.065 8 M CA 1.569 56.940 55.300 0.119 0.000 1.114 8 M CB -0.087 32.574 32.600 0.102 0.000 1.361 8 M HN 0.205 nan 8.290 nan 0.000 0.408 9 I N 0.176 120.685 120.570 -0.102 0.000 2.163 9 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 9 I C 2.325 178.396 176.117 -0.077 0.000 1.085 9 I CA 0.957 62.155 61.300 -0.170 0.000 1.347 9 I CB -0.506 37.261 38.000 -0.389 0.000 1.044 9 I HN 0.370 nan 8.210 nan 0.000 0.408 10 L N 0.906 122.105 121.223 -0.041 0.000 2.017 10 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 10 L C 2.336 179.212 176.870 0.010 0.000 1.073 10 L CA 1.903 56.739 54.840 -0.008 0.000 0.745 10 L CB -0.661 41.399 42.059 0.002 0.000 0.894 10 L HN 0.188 nan 8.230 nan 0.000 0.432 11 E N -0.755 119.464 120.200 0.032 0.000 2.085 11 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 11 E C 2.070 178.692 176.600 0.037 0.000 0.994 11 E CA 1.499 57.929 56.400 0.049 0.000 0.801 11 E CB -0.020 29.737 29.700 0.095 0.000 0.743 11 E HN 0.525 nan 8.360 nan 0.000 0.453 12 E N -0.427 119.790 120.200 0.028 0.000 2.046 12 E HA -0.106 4.243 4.350 -0.000 0.000 0.190 12 E C 2.018 178.628 176.600 0.018 0.000 0.982 12 E CA 1.847 58.261 56.400 0.022 0.000 0.800 12 E CB 0.110 29.818 29.700 0.013 0.000 0.756 12 E HN 0.307 nan 8.360 nan 0.000 0.449 13 T N -3.538 111.022 114.554 0.010 0.000 2.990 13 T HA 0.440 4.789 4.350 -0.000 0.000 0.250 13 T C 0.986 175.679 174.700 -0.011 0.000 1.041 13 T CA 0.354 62.460 62.100 0.010 0.000 1.010 13 T CB 0.264 69.152 68.868 0.033 0.000 1.003 13 T HN 0.354 nan 8.240 nan 0.000 0.499 17 L N 2.459 123.663 121.223 -0.031 0.000 2.410 17 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 17 L C 1.618 178.501 176.870 0.023 0.000 1.152 17 L CA 0.136 54.972 54.840 -0.007 0.000 0.855 17 L CB 0.927 42.979 42.059 -0.012 0.000 1.129 17 L HN 0.986 nan 8.230 nan 0.000 0.463 18 A N 5.346 128.182 122.820 0.028 0.000 1.892 18 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 18 A C 0.995 178.618 177.584 0.065 0.000 1.188 18 A CA 1.202 53.268 52.037 0.048 0.000 0.631 18 A CB -0.431 18.538 19.000 -0.052 0.000 0.822 18 A HN 0.619 nan 8.150 nan 0.000 0.447 19 I N 0.603 121.198 120.570 0.043 0.000 2.312 19 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 19 I C -1.709 174.420 176.117 0.019 0.000 1.008 19 I CA -1.565 59.761 61.300 0.042 0.000 1.226 19 I CB 1.923 39.950 38.000 0.044 0.000 1.371 19 I HN 0.154 nan 8.210 nan 0.000 0.468 20 P HA 0.180 nan 4.420 nan 0.000 0.274 20 P C 0.791 178.099 177.300 0.013 0.000 1.352 20 P CA 0.058 63.172 63.100 0.023 0.000 0.947 20 P CB 0.738 32.449 31.700 0.019 0.000 1.437 21 S N -0.588 115.077 115.700 -0.058 0.000 2.423 21 S HA -0.048 4.421 4.470 -0.000 0.000 0.231 21 S C 0.767 175.153 174.600 -0.357 0.000 1.014 21 S CA 1.048 59.120 58.200 -0.215 0.000 0.965 21 S CB -0.553 62.349 63.200 -0.496 0.000 0.785 21 S HN 0.277 nan 8.310 nan 0.000 0.495 22 Y N 0.164 120.438 120.300 -0.043 0.000 2.527 22 Y HA 0.243 4.792 4.550 -0.002 0.000 0.247 22 Y C 1.996 177.929 175.900 0.054 0.000 1.138 22 Y CA -0.208 57.824 58.100 -0.112 0.000 1.228 22 Y CB 0.195 38.392 38.460 -0.438 0.000 1.252 22 Y HN 0.235 nan 8.280 nan 0.000 0.531 23 S N -1.301 114.512 115.700 0.188 0.000 2.524 23 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 23 S C 1.125 175.847 174.600 0.203 0.000 0.987 23 S CA 0.521 58.837 58.200 0.193 0.000 0.909 23 S CB -0.113 63.166 63.200 0.133 0.000 0.781 23 S HN 0.218 nan 8.310 nan 0.000 0.521 24 S N -0.572 115.248 115.700 0.202 0.000 3.041 24 S HA 0.319 4.789 4.470 -0.000 0.000 0.250 24 S C -0.699 174.031 174.600 0.218 0.000 0.898 24 S CA -0.734 57.575 58.200 0.182 0.000 1.100 24 S CB -0.732 62.525 63.200 0.095 0.000 1.149 24 S HN 0.398 nan 8.310 nan 0.000 0.540 25 Y N 2.866 123.236 120.300 0.116 0.000 2.327 25 Y HA 0.544 5.094 4.550 0.000 0.000 0.336 25 Y C 1.095 177.032 175.900 0.062 0.000 1.035 25 Y CA 1.222 59.362 58.100 0.067 0.000 1.165 25 Y CB 0.493 38.958 38.460 0.008 0.000 1.181 25 Y HN 0.716 nan 8.280 nan 0.000 0.494 26 G N 3.284 111.946 108.800 -0.230 0.000 2.564 26 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 26 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 26 G C 0.757 175.647 174.900 -0.015 0.000 1.242 26 G CA 0.012 44.902 45.100 -0.349 0.000 0.951 26 G HN 0.844 nan 8.290 nan 0.000 0.564 27 c N -1.277 117.301 118.600 -0.036 0.000 2.634 27 c HA 0.406 4.976 4.570 -0.000 0.000 0.268 27 c C 1.885 175.758 174.090 -0.363 0.000 1.322 27 c CA 1.312 57.562 56.329 -0.131 0.000 1.737 27 c CB -1.027 41.357 42.510 -0.210 0.000 1.976 27 c HN 0.486 nan 8.230 nan 0.000 0.547 28 Y N -1.665 118.755 120.300 0.201 0.000 2.471 28 Y HA 0.282 4.832 4.550 -0.001 0.000 0.249 28 Y C 1.116 177.179 175.900 0.270 0.000 1.116 28 Y CA -0.339 57.899 58.100 0.230 0.000 1.240 28 Y CB 0.017 38.631 38.460 0.256 0.000 1.251 28 Y HN 0.103 nan 8.280 nan 0.000 0.527 29 c N 1.460 120.306 118.600 0.409 0.000 2.303 29 c HA 0.563 5.133 4.570 -0.000 0.000 0.341 29 c C 1.587 175.909 174.090 0.387 0.000 1.244 29 c CA 0.285 56.868 56.329 0.423 0.000 1.765 29 c CB -0.222 42.554 42.510 0.444 0.000 2.379 29 c HN 0.911 nan 8.230 nan 0.000 0.530 30 G N 2.271 111.310 108.800 0.398 0.000 2.234 30 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 30 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 30 G C 0.398 175.611 174.900 0.522 0.000 0.987 30 G CA 0.570 45.913 45.100 0.404 0.000 0.625 30 G HN 0.816 nan 8.290 nan 0.000 0.532 31 W N 0.570 121.972 121.300 0.170 0.000 0.603 31 W HA 0.384 5.043 4.660 -0.002 0.000 0.185 31 W C 0.892 177.454 176.519 0.071 0.000 0.659 31 W CA -0.072 57.344 57.345 0.117 0.000 0.910 31 W CB -0.077 29.440 29.460 0.095 0.000 0.737 31 W HN 1.204 nan 8.180 nan 0.000 0.361 32 G N 2.166 111.044 108.800 0.130 0.000 2.561 32 G HA2 0.024 3.984 3.960 -0.000 0.000 0.214 32 G HA3 0.024 3.984 3.960 -0.000 0.000 0.214 32 G C 0.711 175.543 174.900 -0.112 0.000 0.124 32 G CA 0.843 45.975 45.100 0.053 0.000 1.129 32 G HN 0.837 nan 8.290 nan 0.000 0.532 33 G N 2.326 110.992 108.800 -0.223 0.000 4.109 33 G HA2 0.456 4.415 3.960 -0.000 0.000 0.191 33 G HA3 0.456 4.415 3.960 -0.000 0.000 0.191 33 G C 0.246 175.177 174.900 0.051 0.000 1.163 33 G CA 0.742 45.813 45.100 -0.048 0.000 0.953 33 G HN 1.446 nan 8.290 nan 0.000 0.502 34 K N -0.700 119.640 120.400 -0.100 0.000 2.522 34 K HA 0.717 5.037 4.320 -0.000 0.000 0.275 34 K C -0.035 176.559 176.600 -0.011 0.000 1.006 34 K CA -0.437 55.880 56.287 0.049 0.000 0.890 34 K CB 2.222 34.743 32.500 0.035 0.000 1.475 34 K HN 1.626 nan 8.250 nan 0.000 0.441 35 G N 0.129 109.004 108.800 0.124 0.000 2.619 35 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 35 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 35 G C -1.049 173.971 174.900 0.200 0.000 1.256 35 G CA -0.642 44.521 45.100 0.106 0.000 0.826 35 G HN 0.623 nan 8.290 nan 0.000 0.619 36 T N 3.592 118.200 114.554 0.089 0.000 2.761 36 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 36 T C -1.885 172.843 174.700 0.046 0.000 0.934 36 T CA -0.295 61.819 62.100 0.024 0.000 1.091 36 T CB 1.180 70.030 68.868 -0.030 0.000 0.896 36 T HN 0.503 nan 8.240 nan 0.000 0.515 37 P HA 0.075 nan 4.420 nan 0.000 0.265 37 P C 0.735 177.961 177.300 -0.123 0.000 1.187 37 P CA -0.293 62.838 63.100 0.051 0.000 0.766 37 P CB 0.606 32.267 31.700 -0.065 0.000 0.820 38 K N 1.639 121.868 120.400 -0.285 0.000 2.217 38 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 38 K C 0.662 177.025 176.600 -0.394 0.000 1.051 38 K CA 1.394 57.344 56.287 -0.561 0.000 0.952 38 K CB -0.442 31.211 32.500 -1.411 0.000 0.736 38 K HN 0.695 nan 8.250 nan 0.000 0.453 39 D N -3.347 116.923 120.400 -0.216 0.000 2.792 39 D HA 0.205 4.845 4.640 -0.000 0.000 0.335 39 D C 0.489 176.803 176.300 0.023 0.000 1.353 39 D CA -0.032 53.937 54.000 -0.051 0.000 0.839 39 D CB 0.092 40.917 40.800 0.040 0.000 1.396 39 D HN -0.167 nan 8.370 nan 0.000 0.479 40 A N -0.214 122.644 122.820 0.064 0.000 1.902 40 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 40 A C 1.959 179.620 177.584 0.128 0.000 1.181 40 A CA 2.639 54.720 52.037 0.074 0.000 0.623 40 A CB -1.305 17.740 19.000 0.076 0.000 0.818 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.220 114.440 114.554 0.178 0.000 2.684 41 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 41 T C 1.741 176.611 174.700 0.283 0.000 1.036 41 T CA 1.704 63.949 62.100 0.241 0.000 1.148 41 T CB -0.417 68.491 68.868 0.066 0.000 0.863 41 T HN 0.546 nan 8.240 nan 0.000 0.436 42 D N 0.673 121.235 120.400 0.270 0.000 2.144 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 42 D C 2.350 178.789 176.300 0.232 0.000 0.984 42 D CA 0.929 55.107 54.000 0.297 0.000 0.834 42 D CB -0.073 40.828 40.800 0.168 0.000 0.955 42 D HN 0.275 nan 8.370 nan 0.000 0.465 43 R N -0.537 120.037 120.500 0.124 0.000 2.115 43 R HA -0.063 4.276 4.340 -0.000 0.000 0.230 43 R C 2.571 178.934 176.300 0.105 0.000 1.111 43 R CA 1.002 57.139 56.100 0.063 0.000 0.976 43 R CB -0.480 29.815 30.300 -0.009 0.000 0.870 43 R HN 0.300 nan 8.270 nan 0.000 0.445 44 c N -0.177 118.489 118.600 0.109 0.000 2.413 44 c HA -0.171 4.399 4.570 -0.000 0.000 0.276 44 c C 2.900 177.013 174.090 0.038 0.000 1.248 44 c CA 0.352 56.682 56.329 0.002 0.000 1.742 44 c CB -0.880 41.565 42.510 -0.108 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.282 118.452 118.600 0.223 0.000 2.440 45 c HA -0.075 4.494 4.570 -0.000 0.000 0.278 45 c C 2.412 176.620 174.090 0.197 0.000 1.295 45 c CA 0.687 57.190 56.329 0.289 0.000 1.738 45 c CB -1.643 41.137 42.510 0.449 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.832 121.750 119.950 -0.053 0.000 2.069 46 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 46 F C 2.246 177.924 175.800 -0.203 0.000 1.113 46 F CA 1.971 59.751 58.000 -0.366 0.000 1.214 46 F CB -0.463 38.141 39.000 -0.661 0.000 0.978 46 F HN 0.026 nan 8.300 nan 0.000 0.474 47 V N 0.278 120.187 119.914 -0.009 0.000 2.427 47 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 47 V C 2.536 178.526 176.094 -0.175 0.000 1.051 47 V CA 2.270 64.518 62.300 -0.087 0.000 1.048 47 V CB -1.071 30.753 31.823 0.001 0.000 0.666 47 V HN 0.539 nan 8.190 nan 0.000 0.456 48 H N 0.166 119.082 119.070 -0.257 0.000 2.353 48 H HA -0.176 4.379 4.556 -0.000 0.000 0.300 48 H C 2.102 177.155 175.328 -0.458 0.000 1.090 48 H CA 1.922 57.738 56.048 -0.386 0.000 1.327 48 H CB 0.114 29.652 29.762 -0.373 0.000 1.383 48 H HN 0.412 nan 8.280 nan 0.000 0.508 49 D N 0.169 120.368 120.400 -0.334 0.000 2.104 49 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 49 D C 2.542 178.647 176.300 -0.324 0.000 0.994 49 D CA 1.158 54.971 54.000 -0.312 0.000 0.830 49 D CB -0.788 39.908 40.800 -0.174 0.000 0.959 49 D HN 0.372 nan 8.370 nan 0.000 0.452 50 c N 0.292 118.645 118.600 -0.412 0.000 2.413 50 c HA -0.145 4.424 4.570 -0.000 0.000 0.276 50 c C 3.048 177.008 174.090 -0.216 0.000 1.248 50 c CA 0.120 56.251 56.329 -0.330 0.000 1.742 50 c CB -1.013 41.276 42.510 -0.367 0.000 2.017 50 c HN 0.489 nan 8.230 nan 0.000 0.481 51 c N -0.227 118.228 118.600 -0.243 0.000 2.432 51 c HA -0.128 4.442 4.570 -0.000 0.000 0.277 51 c C 2.664 176.706 174.090 -0.080 0.000 1.249 51 c CA 0.990 57.211 56.329 -0.181 0.000 1.725 51 c CB -1.471 40.898 42.510 -0.235 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.185 121.285 120.300 -0.334 0.000 2.224 52 Y HA 0.036 4.584 4.550 -0.002 0.000 0.289 52 Y C 2.703 178.489 175.900 -0.190 0.000 1.146 52 Y CA 1.291 59.224 58.100 -0.278 0.000 1.182 52 Y CB -1.523 36.746 38.460 -0.318 0.000 0.983 52 Y HN 0.436 nan 8.280 nan 0.000 0.524 53 G N -0.074 108.712 108.800 -0.024 0.000 2.448 53 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.219 53 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.219 53 G C 1.518 176.383 174.900 -0.060 0.000 1.127 53 G CA 0.717 45.782 45.100 -0.058 0.000 0.766 53 G HN 0.313 nan 8.290 nan 0.000 0.552 54 N N 0.295 118.957 118.700 -0.063 0.000 2.520 54 N HA 0.003 4.742 4.740 -0.000 0.000 0.185 54 N C 0.767 176.245 175.510 -0.054 0.000 1.068 54 N CA 0.523 53.538 53.050 -0.058 0.000 0.911 54 N CB 0.049 38.499 38.487 -0.061 0.000 0.961 54 N HN 0.309 nan 8.380 nan 0.000 0.446 55 L N 1.452 122.640 121.223 -0.059 0.000 2.784 55 L HA 0.348 4.688 4.340 -0.000 0.000 0.241 55 L C -2.237 174.588 176.870 -0.076 0.000 1.352 55 L CA -1.459 53.339 54.840 -0.071 0.000 0.911 55 L CB 1.029 43.031 42.059 -0.095 0.000 1.227 55 L HN -0.189 nan 8.230 nan 0.000 0.501 68 P HA -0.074 nan 4.420 nan 0.000 0.222 68 P C 1.270 178.463 177.300 -0.178 0.000 1.147 68 P CA 0.937 63.785 63.100 -0.420 0.000 0.790 68 P CB 0.556 31.473 31.700 -1.304 0.000 0.780 69 K N 0.043 120.387 120.400 -0.094 0.000 2.097 69 K HA -0.029 4.290 4.320 -0.000 0.000 0.205 69 K C 2.011 178.635 176.600 0.041 0.000 1.050 69 K CA 1.952 58.262 56.287 0.038 0.000 0.938 69 K CB -0.376 32.159 32.500 0.059 0.000 0.718 69 K HN 0.306 nan 8.250 nan 0.000 0.442 70 S N -0.365 115.338 115.700 0.004 0.000 2.539 70 S HA 0.011 4.480 4.470 -0.000 0.000 0.226 70 S C 0.501 175.098 174.600 -0.005 0.000 1.054 70 S CA -0.363 57.842 58.200 0.008 0.000 0.910 70 S CB 0.144 63.348 63.200 0.006 0.000 0.818 70 S HN 0.034 nan 8.310 nan 0.000 0.490 71 D N 2.670 123.063 120.400 -0.012 0.000 2.383 71 D HA 0.218 4.858 4.640 -0.000 0.000 0.252 71 D C -0.286 176.014 176.300 -0.001 0.000 1.166 71 D CA 0.122 54.120 54.000 -0.002 0.000 0.879 71 D CB 0.613 41.412 40.800 -0.002 0.000 1.164 71 D HN 0.271 nan 8.370 nan 0.000 0.462 72 R N 3.073 123.558 120.500 -0.025 0.000 2.349 72 R HA 0.349 4.689 4.340 -0.000 0.000 0.299 72 R C -0.510 175.774 176.300 -0.028 0.000 1.027 72 R CA -0.703 55.332 56.100 -0.108 0.000 0.958 72 R CB 0.969 31.217 30.300 -0.086 0.000 1.047 72 R HN 0.465 nan 8.270 nan 0.000 0.468 73 Y N -0.789 119.557 120.300 0.076 0.000 2.630 73 Y HA 0.608 5.160 4.550 0.003 0.000 0.337 73 Y C -0.601 175.374 175.900 0.125 0.000 1.051 73 Y CA -1.519 56.632 58.100 0.084 0.000 1.121 73 Y CB 0.979 39.488 38.460 0.083 0.000 1.299 73 Y HN 0.068 nan 8.280 nan 0.000 0.498 74 K N 1.526 122.136 120.400 0.349 0.000 2.207 74 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 74 K C -1.507 175.325 176.600 0.386 0.000 0.941 74 K CA -0.687 55.752 56.287 0.253 0.000 0.825 74 K CB 2.085 34.649 32.500 0.107 0.000 1.119 74 K HN 0.978 nan 8.250 nan 0.000 0.430 75 Y N -1.236 119.171 120.300 0.179 0.000 2.625 75 Y HA 0.615 5.167 4.550 0.002 0.000 0.338 75 Y C -0.849 175.103 175.900 0.088 0.000 1.123 75 Y CA -1.249 56.932 58.100 0.134 0.000 1.046 75 Y CB 1.530 40.090 38.460 0.167 0.000 1.299 75 Y HN 0.532 nan 8.280 nan 0.000 0.464 76 K N 0.899 121.378 120.400 0.132 0.000 2.433 76 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 76 K C -1.269 175.416 176.600 0.142 0.000 1.015 76 K CA -1.309 54.991 56.287 0.021 0.000 0.860 76 K CB 2.155 34.664 32.500 0.015 0.000 1.359 76 K HN 0.646 nan 8.250 nan 0.000 0.452 77 R N 1.066 121.615 120.500 0.082 0.000 2.338 77 R HA 0.362 4.701 4.340 -0.000 0.000 0.317 77 R C -0.974 175.360 176.300 0.057 0.000 0.968 77 R CA -0.870 55.287 56.100 0.095 0.000 0.849 77 R CB 1.674 32.023 30.300 0.080 0.000 1.128 77 R HN 0.434 nan 8.270 nan 0.000 0.448 78 V N 4.225 124.171 119.914 0.054 0.000 2.293 78 V HA 0.071 4.191 4.120 -0.000 0.000 0.275 78 V C -0.066 176.047 176.094 0.031 0.000 1.021 78 V CA -0.921 61.400 62.300 0.035 0.000 0.815 78 V CB 0.571 32.413 31.823 0.032 0.000 1.025 78 V HN 0.778 nan 8.190 nan 0.000 0.448 79 N N 4.937 123.653 118.700 0.026 0.000 2.722 79 N HA -0.221 4.519 4.740 -0.000 0.000 0.274 79 N C 1.165 176.691 175.510 0.028 0.000 0.987 79 N CA 1.572 54.636 53.050 0.024 0.000 0.817 79 N CB -0.698 37.800 38.487 0.018 0.000 0.921 79 N HN 1.207 nan 8.380 nan 0.000 0.565 80 G N -1.820 107.002 108.800 0.037 0.000 2.611 80 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.208 80 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.208 80 G C 0.268 175.195 174.900 0.045 0.000 1.201 80 G CA 0.162 45.284 45.100 0.038 0.000 0.739 80 G HN 1.057 nan 8.290 nan 0.000 0.528 81 A N 0.974 123.818 122.820 0.041 0.000 2.401 81 A HA 0.674 4.994 4.320 -0.000 0.000 0.259 81 A C 0.430 178.054 177.584 0.066 0.000 1.103 81 A CA -0.033 52.028 52.037 0.039 0.000 0.789 81 A CB 0.101 19.117 19.000 0.027 0.000 1.035 81 A HN 0.805 nan 8.150 nan 0.000 0.491 82 I N 2.477 123.082 120.570 0.058 0.000 2.416 82 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 82 I C -0.554 175.607 176.117 0.073 0.000 1.051 82 I CA -0.048 61.308 61.300 0.092 0.000 1.375 82 I CB 1.203 39.198 38.000 -0.009 0.000 1.407 82 I HN 0.263 nan 8.210 nan 0.000 0.516 83 V N 6.387 126.380 119.914 0.132 0.000 2.376 83 V HA 0.192 4.312 4.120 -0.000 0.000 0.287 83 V C -0.141 176.033 176.094 0.132 0.000 1.015 83 V CA -0.712 61.643 62.300 0.092 0.000 0.834 83 V CB 1.327 33.194 31.823 0.073 0.000 1.001 83 V HN 0.820 nan 8.190 nan 0.000 0.428 84 c N 4.780 123.423 118.600 0.071 0.000 2.648 84 c HA 0.258 4.828 4.570 -0.000 0.000 0.415 84 c C 0.973 175.111 174.090 0.080 0.000 1.366 84 c CA -0.405 55.970 56.329 0.076 0.000 1.756 84 c CB -0.942 41.544 42.510 -0.040 0.000 2.549 84 c HN 0.813 nan 8.230 nan 0.000 0.597 85 E N 1.494 121.765 120.200 0.118 0.000 2.283 85 E HA 0.267 4.616 4.350 -0.000 0.000 0.267 85 E C -0.042 176.599 176.600 0.068 0.000 1.045 85 E CA -0.546 55.903 56.400 0.083 0.000 0.884 85 E CB 1.093 30.844 29.700 0.085 0.000 1.106 85 E HN 0.562 nan 8.360 nan 0.000 0.408 89 T N -0.731 113.840 114.554 0.029 0.000 2.766 89 T HA 0.444 4.794 4.350 -0.000 0.000 0.295 89 T C 1.549 176.254 174.700 0.008 0.000 1.024 89 T CA 0.967 63.076 62.100 0.015 0.000 1.018 89 T CB 1.192 70.067 68.868 0.012 0.000 1.002 89 T HN 0.523 nan 8.240 nan 0.000 0.532 90 S N 0.015 115.713 115.700 -0.003 0.000 2.359 90 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 90 S C 2.290 176.878 174.600 -0.020 0.000 1.035 90 S CA 1.239 59.431 58.200 -0.013 0.000 1.018 90 S CB -0.894 62.296 63.200 -0.017 0.000 0.876 90 S HN 0.834 nan 8.310 nan 0.000 0.448 91 c N 1.589 120.178 118.600 -0.019 0.000 2.413 91 c HA -0.090 4.480 4.570 -0.000 0.000 0.276 91 c C 2.665 176.744 174.090 -0.017 0.000 1.236 91 c CA 0.734 57.045 56.329 -0.030 0.000 1.735 91 c CB -1.293 41.198 42.510 -0.032 0.000 2.031 91 c HN 0.637 nan 8.230 nan 0.000 0.474 92 E N 0.726 120.938 120.200 0.019 0.000 2.077 92 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 92 E C 1.865 178.476 176.600 0.018 0.000 0.989 92 E CA 1.198 57.644 56.400 0.076 0.000 0.800 92 E CB -0.189 29.580 29.700 0.116 0.000 0.746 92 E HN 0.604 nan 8.360 nan 0.000 0.452 93 N N 0.758 119.452 118.700 -0.009 0.000 2.120 93 N HA -0.137 4.602 4.740 -0.000 0.000 0.188 93 N C 1.710 177.161 175.510 -0.097 0.000 1.024 93 N CA 1.119 54.140 53.050 -0.048 0.000 0.852 93 N CB -0.206 38.264 38.487 -0.028 0.000 1.003 93 N HN 0.136 nan 8.380 nan 0.000 0.424 94 R N 0.355 120.807 120.500 -0.079 0.000 2.090 94 R HA 0.149 4.489 4.340 -0.000 0.000 0.228 94 R C 2.300 178.532 176.300 -0.112 0.000 1.110 94 R CA 0.603 56.650 56.100 -0.088 0.000 0.973 94 R CB -0.252 30.007 30.300 -0.068 0.000 0.869 94 R HN 0.208 nan 8.270 nan 0.000 0.440 95 I N 0.150 120.651 120.570 -0.115 0.000 2.179 95 I HA -0.381 3.788 4.170 -0.000 0.000 0.242 95 I C 2.716 178.667 176.117 -0.276 0.000 1.088 95 I CA 1.056 62.288 61.300 -0.115 0.000 1.357 95 I CB -0.397 37.573 38.000 -0.050 0.000 1.051 95 I HN 0.325 nan 8.210 nan 0.000 0.409 96 c N 1.221 119.484 118.600 -0.562 0.000 2.413 96 c HA -0.170 4.400 4.570 -0.000 0.000 0.276 96 c C 2.846 176.651 174.090 -0.475 0.000 1.248 96 c CA 1.231 56.967 56.329 -0.988 0.000 1.742 96 c CB -0.977 41.004 42.510 -0.881 0.000 2.017 96 c HN 0.450 nan 8.230 nan 0.000 0.481 97 E N -0.176 119.855 120.200 -0.281 0.000 2.110 97 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 97 E C 2.278 178.782 176.600 -0.160 0.000 0.988 97 E CA 1.529 57.818 56.400 -0.184 0.000 0.804 97 E CB -0.697 28.926 29.700 -0.127 0.000 0.745 97 E HN 0.768 nan 8.360 nan 0.000 0.458 98 c N 1.255 119.769 118.600 -0.143 0.000 2.432 98 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 98 c C 2.280 176.310 174.090 -0.099 0.000 1.249 98 c CA 0.655 56.915 56.329 -0.115 0.000 1.725 98 c CB -0.743 41.711 42.510 -0.094 0.000 2.028 98 c HN 0.387 nan 8.230 nan 0.000 0.477 99 D N 0.557 120.861 120.400 -0.159 0.000 2.117 99 D HA -0.115 4.524 4.640 -0.000 0.000 0.198 99 D C 2.139 178.370 176.300 -0.115 0.000 0.982 99 D CA 1.012 54.866 54.000 -0.242 0.000 0.828 99 D CB -0.498 40.215 40.800 -0.144 0.000 0.967 99 D HN 0.528 nan 8.370 nan 0.000 0.464 100 K N 0.840 121.134 120.400 -0.177 0.000 2.044 100 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 100 K C 2.000 178.519 176.600 -0.135 0.000 1.049 100 K CA 1.600 57.789 56.287 -0.164 0.000 0.927 100 K CB -0.122 32.269 32.500 -0.183 0.000 0.713 100 K HN 0.040 nan 8.250 nan 0.000 0.443 101 A N 0.989 123.725 122.820 -0.139 0.000 1.877 101 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 101 A C 2.374 179.835 177.584 -0.205 0.000 1.186 101 A CA 2.025 53.978 52.037 -0.139 0.000 0.620 101 A CB -0.926 18.002 19.000 -0.120 0.000 0.822 101 A HN 0.542 nan 8.150 nan 0.000 0.443 102 A N -0.244 122.421 122.820 -0.259 0.000 1.902 102 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 102 A C 2.511 179.683 177.584 -0.686 0.000 1.181 102 A CA 2.104 53.823 52.037 -0.530 0.000 0.623 102 A CB -1.015 17.615 19.000 -0.618 0.000 0.818 102 A HN 1.065 nan 8.150 nan 0.000 0.443 103 A N -0.041 122.606 122.820 -0.287 0.000 1.902 103 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 103 A C 2.120 179.626 177.584 -0.131 0.000 1.181 103 A CA 1.528 53.467 52.037 -0.162 0.000 0.623 103 A CB -0.611 18.366 19.000 -0.038 0.000 0.818 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 I N -0.931 119.562 120.570 -0.129 0.000 2.226 104 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 104 I C 2.697 178.763 176.117 -0.085 0.000 1.100 104 I CA 1.265 62.516 61.300 -0.082 0.000 1.374 104 I CB -0.417 37.538 38.000 -0.075 0.000 1.057 104 I HN 0.561 nan 8.210 nan 0.000 0.413 105 c N 0.868 119.366 118.600 -0.169 0.000 2.429 105 c HA -0.208 4.362 4.570 -0.000 0.000 0.277 105 c C 2.802 176.870 174.090 -0.036 0.000 1.262 105 c CA 0.668 56.912 56.329 -0.142 0.000 1.733 105 c CB -1.077 41.293 42.510 -0.233 0.000 2.010 105 c HN 0.419 nan 8.230 nan 0.000 0.483 106 F N 1.373 121.272 119.950 -0.085 0.000 2.134 106 F HA -0.021 4.504 4.527 -0.002 0.000 0.299 106 F C 2.534 178.321 175.800 -0.022 0.000 1.097 106 F CA 1.858 59.803 58.000 -0.091 0.000 1.264 106 F CB -1.299 37.492 39.000 -0.347 0.000 1.001 106 F HN 0.175 nan 8.300 nan 0.000 0.479 107 R N 0.792 121.376 120.500 0.140 0.000 2.081 107 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 107 R C 2.132 178.476 176.300 0.073 0.000 1.131 107 R CA 1.717 57.867 56.100 0.083 0.000 0.960 107 R CB -0.820 29.505 30.300 0.040 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 Q N -0.547 119.287 119.800 0.058 0.000 2.291 108 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 108 Q C 0.318 176.362 176.000 0.072 0.000 0.970 108 Q CA 1.376 57.207 55.803 0.048 0.000 0.876 108 Q CB 0.197 28.950 28.738 0.024 0.000 0.935 108 Q HN 0.369 nan 8.270 nan 0.000 0.455 109 N N -0.585 118.183 118.700 0.113 0.000 2.200 109 N HA 0.099 4.838 4.740 -0.000 0.000 0.224 109 N C 0.778 176.392 175.510 0.174 0.000 1.179 109 N CA -0.015 53.118 53.050 0.137 0.000 0.877 109 N CB 0.556 39.136 38.487 0.155 0.000 1.072 109 N HN 0.263 nan 8.380 nan 0.000 0.519 110 L N 1.246 122.561 121.223 0.153 0.000 2.127 110 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 110 L C 1.966 178.917 176.870 0.134 0.000 1.089 110 L CA 1.344 56.268 54.840 0.140 0.000 0.757 110 L CB -0.378 41.723 42.059 0.070 0.000 0.899 110 L HN 0.375 nan 8.230 nan 0.000 0.434 111 N N -1.354 117.410 118.700 0.106 0.000 2.443 111 N HA -0.165 4.574 4.740 -0.000 0.000 0.184 111 N C 1.173 176.748 175.510 0.108 0.000 1.037 111 N CA 1.350 54.453 53.050 0.089 0.000 0.896 111 N CB -0.160 38.365 38.487 0.065 0.000 0.959 111 N HN 0.314 nan 8.380 nan 0.000 0.442 112 T N -4.662 109.977 114.554 0.142 0.000 3.084 112 T HA 0.056 4.406 4.350 -0.000 0.000 0.270 112 T C 0.014 174.837 174.700 0.205 0.000 1.008 112 T CA -0.766 61.422 62.100 0.146 0.000 0.900 112 T CB -0.638 68.303 68.868 0.122 0.000 1.084 112 T HN 0.265 nan 8.240 nan 0.000 0.538 113 Y N 2.896 123.258 120.300 0.103 0.000 2.717 113 Y HA 0.401 4.952 4.550 0.001 0.000 0.330 113 Y C -0.379 175.615 175.900 0.156 0.000 1.217 113 Y CA 0.049 58.224 58.100 0.125 0.000 1.506 113 Y CB 0.391 38.851 38.460 0.001 0.000 1.268 113 Y HN 0.138 nan 8.280 nan 0.000 0.561 114 S N 6.623 122.277 115.700 -0.077 0.000 2.605 114 S HA 0.256 4.726 4.470 -0.000 0.000 0.308 114 S C 0.509 174.972 174.600 -0.229 0.000 1.113 114 S CA -1.035 57.110 58.200 -0.092 0.000 1.049 114 S CB 1.629 64.713 63.200 -0.194 0.000 1.001 114 S HN 0.766 nan 8.310 nan 0.000 0.480 115 K N 2.159 122.535 120.400 -0.040 0.000 2.281 115 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 115 K C 2.000 178.506 176.600 -0.155 0.000 1.046 115 K CA 1.005 57.289 56.287 -0.004 0.000 0.938 115 K CB -0.062 32.477 32.500 0.065 0.000 0.737 115 K HN 0.612 nan 8.250 nan 0.000 0.458 116 K N -0.106 120.117 120.400 -0.295 0.000 2.442 116 K HA -0.153 4.166 4.320 -0.000 0.000 0.198 116 K C 0.720 177.086 176.600 -0.390 0.000 1.044 116 K CA 1.269 57.349 56.287 -0.345 0.000 0.948 116 K CB -0.050 32.190 32.500 -0.433 0.000 0.762 116 K HN 0.125 nan 8.250 nan 0.000 0.472 117 Y N 1.196 121.256 120.300 -0.400 0.000 2.466 117 Y HA 0.293 4.843 4.550 -0.001 0.000 0.272 117 Y C 0.708 176.289 175.900 -0.531 0.000 1.169 117 Y CA -0.455 57.252 58.100 -0.655 0.000 1.285 117 Y CB -0.160 37.499 38.460 -1.334 0.000 1.078 117 Y HN -0.048 nan 8.280 nan 0.000 0.523 118 M N 0.485 119.981 119.600 -0.173 0.000 2.228 118 M HA 0.084 4.564 4.480 -0.000 0.000 0.351 118 M C 0.539 176.866 176.300 0.045 0.000 1.233 118 M CA 0.395 55.695 55.300 0.000 0.000 1.129 118 M CB 0.393 33.026 32.600 0.055 0.000 1.604 118 M HN 0.161 nan 8.290 nan 0.000 0.457 119 L N 1.525 122.791 121.223 0.072 0.000 3.717 119 L HA -0.273 4.067 4.340 -0.000 0.000 0.414 119 L C -0.526 176.395 176.870 0.086 0.000 1.228 119 L CA -0.039 54.837 54.840 0.060 0.000 0.918 119 L CB -2.168 39.906 42.059 0.026 0.000 1.865 119 L HN 0.639 nan 8.230 nan 0.000 0.922 120 Y N 3.111 123.398 120.300 -0.022 0.000 2.632 120 Y HA 0.251 4.801 4.550 -0.001 0.000 0.329 120 Y C -1.312 174.588 175.900 -0.001 0.000 1.174 120 Y CA -1.830 56.257 58.100 -0.022 0.000 1.469 120 Y CB 0.588 39.019 38.460 -0.049 0.000 1.242 120 Y HN -0.019 nan 8.280 nan 0.000 0.540 121 P HA 0.042 nan 4.420 nan 0.000 0.271 121 P C -0.496 176.708 177.300 -0.160 0.000 1.216 121 P CA -0.185 62.816 63.100 -0.166 0.000 0.771 121 P CB 0.664 32.340 31.700 -0.039 0.000 0.864 125 L N 1.270 121.978 121.223 -0.858 0.000 2.591 125 L HA 0.245 4.585 4.340 -0.000 0.000 0.228 125 L C -0.193 176.581 176.870 -0.160 0.000 1.133 125 L CA 0.259 54.707 54.840 -0.654 0.000 0.880 125 L CB -0.020 41.549 42.059 -0.817 0.000 1.033 125 L HN 0.314 nan 8.230 nan 0.000 0.450 126 c N 1.209 119.756 118.600 -0.089 0.000 2.301 126 c HA 0.418 4.988 4.570 -0.000 0.000 0.313 126 c C 0.138 174.227 174.090 -0.002 0.000 1.121 126 c CA -0.959 55.367 56.329 -0.005 0.000 1.507 126 c CB -0.262 42.243 42.510 -0.007 0.000 1.975 126 c HN 0.281 nan 8.230 nan 0.000 0.425 127 K N 1.733 122.140 120.400 0.012 0.000 2.371 127 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 127 K C -0.111 176.515 176.600 0.043 0.000 0.934 127 K CA -0.244 56.060 56.287 0.028 0.000 0.798 127 K CB 1.977 34.493 32.500 0.027 0.000 1.204 127 K HN 0.947 nan 8.250 nan 0.000 0.427 128 G N 1.567 110.398 108.800 0.052 0.000 2.697 128 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 128 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 128 G C -1.393 173.563 174.900 0.092 0.000 1.179 128 G CA -1.038 44.098 45.100 0.060 0.000 0.765 128 G HN 0.506 nan 8.290 nan 0.000 0.649 129 E N -0.434 119.819 120.200 0.089 0.000 2.216 129 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 129 E C 0.046 176.721 176.600 0.125 0.000 0.997 129 E CA -0.571 55.904 56.400 0.125 0.000 0.817 129 E CB 2.011 31.768 29.700 0.095 0.000 1.096 129 E HN 0.540 nan 8.360 nan 0.000 0.393 130 L N 3.201 124.541 121.223 0.195 0.000 2.349 130 L HA 0.403 4.742 4.340 -0.000 0.000 0.278 130 L C -0.450 176.576 176.870 0.260 0.000 0.996 130 L CA -0.549 54.374 54.840 0.137 0.000 0.825 130 L CB 0.879 42.920 42.059 -0.030 0.000 1.243 130 L HN 0.429 nan 8.230 nan 0.000 0.412 133 c N 0.000 118.683 118.600 0.138 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.375 56.329 0.077 0.000 1.963 133 c CB 0.000 42.458 42.510 -0.087 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568