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 1m1p_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQKLSDFHAE XGGCESCHKD GTPSADGAFE FAQCQSCHGK LSEMDAVHKP DATA SEQUENCE HDGNLVCADC HAVHDMNVGQ KPTCESCHDD GRTSASVLKK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.316 176.300 0.026 0.000 2.045 2 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 Q N 1.149 120.966 119.800 0.029 0.000 2.286 3 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 3 Q C -0.118 175.912 176.000 0.050 0.000 0.941 3 Q CA -0.566 55.269 55.803 0.052 0.000 0.912 3 Q CB 0.759 29.544 28.738 0.079 0.000 1.192 3 Q HN 0.391 nan 8.270 nan 0.000 0.410 4 K N 3.134 123.573 120.400 0.064 0.000 2.258 4 K HA -0.002 4.317 4.320 -0.000 0.000 0.264 4 K C 0.912 177.565 176.600 0.089 0.000 1.007 4 K CA -0.150 56.173 56.287 0.060 0.000 0.941 4 K CB 0.546 33.081 32.500 0.058 0.000 0.966 4 K HN 0.653 nan 8.250 nan 0.000 0.480 5 L N 2.546 123.818 121.223 0.082 0.000 2.079 5 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 5 L C 2.209 179.234 176.870 0.258 0.000 1.081 5 L CA 1.966 56.911 54.840 0.175 0.000 0.752 5 L CB -0.845 41.298 42.059 0.139 0.000 0.896 5 L HN 0.831 nan 8.230 nan 0.000 0.433 6 S N -1.609 114.098 115.700 0.013 0.000 2.359 6 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 6 S C 1.755 176.375 174.600 0.034 0.000 1.035 6 S CA 1.331 59.453 58.200 -0.130 0.000 1.018 6 S CB -0.780 62.010 63.200 -0.683 0.000 0.876 6 S HN 0.487 nan 8.310 nan 0.000 0.448 7 D N 0.713 121.151 120.400 0.063 0.000 2.144 7 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 7 D C 1.579 177.955 176.300 0.127 0.000 0.978 7 D CA 0.866 54.922 54.000 0.092 0.000 0.833 7 D CB -0.442 40.411 40.800 0.089 0.000 0.961 7 D HN 0.481 nan 8.370 nan 0.000 0.470 8 F N 1.487 121.450 119.950 0.022 0.000 2.095 8 F HA -0.217 4.310 4.527 0.000 0.000 0.298 8 F C 2.234 178.009 175.800 -0.041 0.000 1.104 8 F CA 1.747 59.733 58.000 -0.023 0.000 1.232 8 F CB -0.378 38.588 39.000 -0.057 0.000 0.987 8 F HN -0.004 nan 8.300 nan 0.000 0.475 9 H N -0.457 118.604 119.070 -0.015 0.000 2.423 9 H HA 0.088 4.644 4.556 -0.001 0.000 0.297 9 H C 2.249 177.497 175.328 -0.134 0.000 1.075 9 H CA 1.271 57.241 56.048 -0.130 0.000 1.342 9 H CB -0.479 29.282 29.762 -0.002 0.000 1.395 9 H HN 0.339 nan 8.280 nan 0.000 0.530 10 A N 0.960 123.811 122.820 0.052 0.000 2.119 10 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 10 A C 1.630 179.199 177.584 -0.024 0.000 1.153 10 A CA 0.889 52.941 52.037 0.026 0.000 0.692 10 A CB -0.856 18.176 19.000 0.053 0.000 0.799 10 A HN 0.575 nan 8.150 nan 0.000 0.458 14 G N -0.902 107.904 108.800 0.010 0.000 2.855 14 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.352 14 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.352 14 G C 1.113 176.050 174.900 0.062 0.000 1.415 14 G CA -0.052 45.068 45.100 0.034 0.000 0.871 14 G HN 0.956 nan 8.290 nan 0.000 0.543 15 C N 0.505 119.859 119.300 0.090 0.000 2.419 15 C HA 0.007 4.466 4.460 -0.000 0.000 0.281 15 C C 2.564 177.650 174.990 0.160 0.000 1.336 15 C CA 1.571 60.681 59.018 0.153 0.000 1.770 15 C CB -1.017 26.830 27.740 0.178 0.000 1.929 15 C HN 0.838 nan 8.230 nan 0.000 0.509 16 E N 2.193 122.463 120.200 0.117 0.000 2.478 16 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 16 E C 1.651 178.316 176.600 0.109 0.000 1.046 16 E CA 1.364 57.838 56.400 0.124 0.000 0.870 16 E CB -0.570 29.184 29.700 0.091 0.000 0.818 16 E HN 0.756 nan 8.360 nan 0.000 0.527 17 S N 0.068 115.807 115.700 0.065 0.000 2.399 17 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 17 S C 2.001 176.607 174.600 0.011 0.000 1.022 17 S CA 1.151 59.371 58.200 0.033 0.000 0.983 17 S CB -0.528 62.686 63.200 0.023 0.000 0.803 17 S HN 0.423 nan 8.310 nan 0.000 0.480 18 C N 0.016 119.302 119.300 -0.023 0.000 2.964 18 C HA 0.412 4.872 4.460 -0.000 0.000 0.358 18 C C 0.522 175.530 174.990 0.031 0.000 1.289 18 C CA -0.562 58.394 59.018 -0.103 0.000 1.856 18 C CB -0.602 26.938 27.740 -0.333 0.000 2.488 18 C HN 0.562 nan 8.230 nan 0.000 0.604 19 H N 1.602 120.807 119.070 0.224 0.000 2.466 19 H HA 0.263 4.818 4.556 -0.001 0.000 0.338 19 H C -0.237 175.131 175.328 0.066 0.000 1.091 19 H CA -0.126 56.027 56.048 0.176 0.000 1.207 19 H CB 0.887 30.704 29.762 0.090 0.000 1.466 19 H HN 0.264 nan 8.280 nan 0.000 0.493 20 K N 2.921 123.226 120.400 -0.159 0.000 2.447 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.281 20 K C -0.340 176.176 176.600 -0.139 0.000 1.031 20 K CA 0.199 56.253 56.287 -0.389 0.000 1.019 20 K CB 0.172 32.076 32.500 -0.993 0.000 0.918 20 K HN 0.635 nan 8.250 nan 0.000 0.476 21 D N 3.191 123.560 120.400 -0.053 0.000 2.983 21 D HA -0.201 4.439 4.640 -0.000 0.000 0.225 21 D C 0.630 176.931 176.300 0.003 0.000 1.174 21 D CA 1.466 55.452 54.000 -0.024 0.000 0.831 21 D CB -1.404 39.364 40.800 -0.053 0.000 1.104 21 D HN 1.048 nan 8.370 nan 0.000 0.421 22 G N -0.968 107.866 108.800 0.056 0.000 2.153 22 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 22 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 22 G C 0.307 175.207 174.900 -0.000 0.000 0.994 22 G CA 0.843 45.995 45.100 0.086 0.000 0.698 22 G HN 0.524 nan 8.290 nan 0.000 0.521 23 T N 2.522 117.043 114.554 -0.056 0.000 2.824 23 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 23 T C -2.327 172.219 174.700 -0.257 0.000 0.993 23 T CA -0.926 61.074 62.100 -0.167 0.000 0.967 23 T CB 3.000 71.803 68.868 -0.108 0.000 0.960 23 T HN 0.130 nan 8.240 nan 0.000 0.441 24 P HA 0.142 nan 4.420 nan 0.000 0.268 24 P C -0.014 177.246 177.300 -0.067 0.000 1.205 24 P CA -0.298 62.624 63.100 -0.297 0.000 0.771 24 P CB 0.559 32.088 31.700 -0.285 0.000 0.858 25 S N 1.419 117.152 115.700 0.055 0.000 2.645 25 S HA 0.418 4.888 4.470 -0.000 0.000 0.266 25 S C 1.502 176.125 174.600 0.038 0.000 1.258 25 S CA -0.056 58.169 58.200 0.041 0.000 0.990 25 S CB 0.741 64.002 63.200 0.103 0.000 0.967 25 S HN 0.504 nan 8.310 nan 0.000 0.556 26 A N 0.962 123.799 122.820 0.027 0.000 1.898 26 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 26 A C 1.561 179.167 177.584 0.037 0.000 1.181 26 A CA 1.636 53.687 52.037 0.022 0.000 0.620 26 A CB -0.867 18.142 19.000 0.015 0.000 0.819 26 A HN 0.971 nan 8.150 nan 0.000 0.442 27 D N -3.860 116.575 120.400 0.058 0.000 2.469 27 D HA 0.302 4.942 4.640 -0.000 0.000 0.213 27 D C 1.077 177.425 176.300 0.081 0.000 1.135 27 D CA 0.826 54.861 54.000 0.059 0.000 0.834 27 D CB -0.452 40.381 40.800 0.056 0.000 1.009 27 D HN 0.781 nan 8.370 nan 0.000 0.507 28 G N 0.268 109.139 108.800 0.118 0.000 2.162 28 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 28 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 28 G C 1.249 176.270 174.900 0.201 0.000 0.976 28 G CA 0.642 45.834 45.100 0.153 0.000 0.655 28 G HN 0.777 nan 8.290 nan 0.000 0.533 29 A N -0.310 122.632 122.820 0.205 0.000 1.898 29 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 29 A C 1.954 179.695 177.584 0.262 0.000 1.181 29 A CA 2.009 54.192 52.037 0.244 0.000 0.620 29 A CB -0.415 18.701 19.000 0.195 0.000 0.819 29 A HN 1.115 nan 8.150 nan 0.000 0.442 30 F N 0.986 121.003 119.950 0.113 0.000 2.134 30 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 30 F C 2.130 177.977 175.800 0.079 0.000 1.097 30 F CA 2.241 60.290 58.000 0.082 0.000 1.264 30 F CB -0.113 38.933 39.000 0.077 0.000 1.001 30 F HN 0.271 nan 8.300 nan 0.000 0.479 31 E N -0.150 120.232 120.200 0.303 0.000 2.077 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 31 E C 1.923 178.594 176.600 0.118 0.000 0.989 31 E CA 1.471 57.968 56.400 0.162 0.000 0.800 31 E CB -0.724 29.079 29.700 0.172 0.000 0.746 31 E HN 0.470 nan 8.360 nan 0.000 0.452 32 F N 1.248 121.202 119.950 0.007 0.000 2.126 32 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 32 F C 2.069 177.840 175.800 -0.047 0.000 1.096 32 F CA 1.370 59.367 58.000 -0.005 0.000 1.255 32 F CB -0.749 38.264 39.000 0.022 0.000 0.997 32 F HN 0.018 nan 8.300 nan 0.000 0.479 33 A N 0.133 122.830 122.820 -0.206 0.000 1.933 33 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 33 A C 2.171 179.559 177.584 -0.326 0.000 1.175 33 A CA 1.591 53.410 52.037 -0.363 0.000 0.628 33 A CB -0.704 18.107 19.000 -0.316 0.000 0.814 33 A HN 0.499 nan 8.150 nan 0.000 0.444 34 Q N -0.397 119.219 119.800 -0.307 0.000 2.084 34 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 34 Q C 2.461 178.379 176.000 -0.137 0.000 0.978 34 Q CA 1.738 57.393 55.803 -0.246 0.000 0.844 34 Q CB -0.930 27.676 28.738 -0.220 0.000 0.898 34 Q HN 0.775 nan 8.270 nan 0.000 0.426 35 C N 0.974 120.231 119.300 -0.071 0.000 2.401 35 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 35 C C 2.653 177.658 174.990 0.026 0.000 1.233 35 C CA 0.880 59.921 59.018 0.038 0.000 1.753 35 C CB -1.068 26.738 27.740 0.108 0.000 2.029 35 C HN 0.553 nan 8.230 nan 0.000 0.478 36 Q N 0.344 120.073 119.800 -0.118 0.000 2.172 36 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 36 Q C 2.453 178.380 176.000 -0.123 0.000 0.964 36 Q CA 1.426 57.144 55.803 -0.142 0.000 0.855 36 Q CB -0.324 28.224 28.738 -0.316 0.000 0.918 36 Q HN 0.698 nan 8.270 nan 0.000 0.444 37 S N -0.238 115.370 115.700 -0.152 0.000 2.383 37 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 37 S C 1.831 176.356 174.600 -0.124 0.000 1.030 37 S CA 1.278 59.395 58.200 -0.138 0.000 1.002 37 S CB -0.161 62.947 63.200 -0.154 0.000 0.829 37 S HN 0.526 nan 8.310 nan 0.000 0.467 38 C N -0.245 118.968 119.300 -0.146 0.000 2.558 38 C HA 0.331 4.791 4.460 -0.000 0.000 0.288 38 C C 2.161 176.981 174.990 -0.285 0.000 1.338 38 C CA -0.122 58.754 59.018 -0.237 0.000 1.760 38 C CB -0.968 26.573 27.740 -0.332 0.000 2.159 38 C HN 0.643 nan 8.230 nan 0.000 0.518 39 H N -0.002 119.042 119.070 -0.043 0.000 2.740 39 H HA 0.316 4.872 4.556 -0.000 0.000 0.265 39 H C 1.409 176.707 175.328 -0.050 0.000 0.978 39 H CA 1.201 57.226 56.048 -0.039 0.000 1.198 39 H CB 0.428 30.171 29.762 -0.031 0.000 1.467 39 H HN 0.552 nan 8.280 nan 0.000 0.511 40 G N 0.517 109.339 108.800 0.038 0.000 2.660 40 G HA2 0.012 3.972 3.960 -0.000 0.000 0.247 40 G HA3 0.012 3.972 3.960 -0.000 0.000 0.247 40 G C -0.455 174.443 174.900 -0.004 0.000 1.328 40 G CA -0.234 44.866 45.100 -0.000 0.000 0.884 40 G HN 0.570 nan 8.290 nan 0.000 0.531 41 K N -0.845 119.551 120.400 -0.006 0.000 2.156 41 K HA 0.869 5.189 4.320 -0.000 0.000 0.250 41 K C 1.558 178.196 176.600 0.062 0.000 0.955 41 K CA 0.071 56.363 56.287 0.009 0.000 0.855 41 K CB 1.049 33.543 32.500 -0.011 0.000 1.101 41 K HN 1.066 nan 8.250 nan 0.000 0.434 42 L N 1.109 122.407 121.223 0.124 0.000 2.127 42 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 42 L C 2.770 179.712 176.870 0.121 0.000 1.089 42 L CA 2.129 57.069 54.840 0.166 0.000 0.757 42 L CB -0.277 41.919 42.059 0.229 0.000 0.899 42 L HN 0.922 nan 8.230 nan 0.000 0.434 43 S N -0.422 115.331 115.700 0.088 0.000 2.469 43 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 43 S C 1.662 176.291 174.600 0.047 0.000 0.998 43 S CA 1.173 59.411 58.200 0.063 0.000 0.957 43 S CB -0.437 62.792 63.200 0.048 0.000 0.764 43 S HN 0.545 nan 8.310 nan 0.000 0.514 44 E N 0.326 120.550 120.200 0.040 0.000 2.465 44 E HA 0.580 4.930 4.350 -0.000 0.000 0.195 44 E C 0.489 177.101 176.600 0.020 0.000 1.028 44 E CA -0.135 56.280 56.400 0.024 0.000 0.899 44 E CB -0.324 nan 29.700 nan 0.000 1.032 44 E HN 0.754 nan 8.360 nan 0.000 0.468 45 M N 0.808 120.430 119.600 0.038 0.000 2.872 45 M HA 0.408 4.887 4.480 -0.000 0.000 0.290 45 M C -0.103 176.235 176.300 0.064 0.000 1.180 45 M CA -1.007 54.305 55.300 0.020 0.000 0.839 45 M CB 1.527 34.122 32.600 -0.009 0.000 1.667 45 M HN 0.320 nan 8.290 nan 0.000 0.512 46 D N 0.308 120.755 120.400 0.079 0.000 2.398 46 D HA 0.228 4.868 4.640 -0.000 0.000 0.264 46 D C 0.701 177.089 176.300 0.145 0.000 1.263 46 D CA -0.221 53.845 54.000 0.110 0.000 1.037 46 D CB 0.144 41.008 40.800 0.108 0.000 1.101 46 D HN 0.594 nan 8.370 nan 0.000 0.551 47 A N -0.778 122.107 122.820 0.107 0.000 2.066 47 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 47 A C 2.182 179.817 177.584 0.084 0.000 1.157 47 A CA 0.929 53.011 52.037 0.074 0.000 0.670 47 A CB -0.657 18.367 19.000 0.041 0.000 0.804 47 A HN 0.334 nan 8.150 nan 0.000 0.453 48 V N -0.951 119.037 119.914 0.123 0.000 2.446 48 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 48 V C 2.268 178.429 176.094 0.111 0.000 1.039 48 V CA 2.128 64.474 62.300 0.078 0.000 1.045 48 V CB -0.834 30.987 31.823 -0.004 0.000 0.681 48 V HN 0.687 nan 8.190 nan 0.000 0.459 49 H N 0.137 119.298 119.070 0.153 0.000 2.317 49 H HA -0.031 4.525 4.556 -0.000 0.000 0.304 49 H C 2.247 177.706 175.328 0.219 0.000 1.067 49 H CA 1.701 57.864 56.048 0.192 0.000 1.352 49 H CB -0.139 29.697 29.762 0.123 0.000 1.398 49 H HN 0.232 nan 8.280 nan 0.000 0.510 50 K N 0.352 120.903 120.400 0.250 0.000 2.074 50 K HA -0.119 4.200 4.320 -0.000 0.000 0.209 50 K C -0.906 175.734 176.600 0.067 0.000 1.048 50 K CA 1.587 57.960 56.287 0.144 0.000 0.926 50 K CB -0.639 31.918 32.500 0.094 0.000 0.713 50 K HN 0.265 nan 8.250 nan 0.000 0.444 51 P HA -0.088 nan 4.420 nan 0.000 0.231 51 P C -0.168 176.949 177.300 -0.306 0.000 1.158 51 P CA 1.212 64.200 63.100 -0.187 0.000 0.763 51 P CB 0.011 31.535 31.700 -0.294 0.000 0.805 52 H N -2.439 116.661 119.070 0.049 0.000 2.551 52 H HA 0.103 4.658 4.556 -0.001 0.000 0.271 52 H C 0.402 175.764 175.328 0.055 0.000 0.984 52 H CA -0.300 55.773 56.048 0.042 0.000 1.164 52 H CB -0.356 29.420 29.762 0.024 0.000 1.437 52 H HN 0.032 nan 8.280 nan 0.000 0.550 53 D N 0.300 120.782 120.400 0.136 0.000 2.472 53 D HA 0.108 4.748 4.640 -0.000 0.000 0.248 53 D C 1.427 177.781 176.300 0.091 0.000 1.174 53 D CA 1.506 55.584 54.000 0.129 0.000 0.883 53 D CB 0.191 41.054 40.800 0.105 0.000 1.149 53 D HN 0.547 nan 8.370 nan 0.000 0.488 54 G N 4.052 112.914 108.800 0.103 0.000 2.217 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 54 G C 1.133 176.062 174.900 0.048 0.000 0.990 54 G CA 0.293 45.437 45.100 0.073 0.000 0.627 54 G HN 0.583 nan 8.290 nan 0.000 0.522 55 N N -0.787 117.942 118.700 0.049 0.000 2.503 55 N HA 0.295 5.035 4.740 -0.000 0.000 0.210 55 N C 0.598 176.109 175.510 0.001 0.000 1.077 55 N CA 0.418 53.485 53.050 0.029 0.000 0.855 55 N CB 0.724 39.239 38.487 0.046 0.000 1.323 55 N HN 0.382 nan 8.380 nan 0.000 0.452 56 L N 1.403 122.630 121.223 0.006 0.000 2.341 56 L HA 0.503 4.843 4.340 -0.000 0.000 0.267 56 L C 0.029 176.764 176.870 -0.225 0.000 1.009 56 L CA -1.060 53.732 54.840 -0.080 0.000 0.819 56 L CB 2.306 44.336 42.059 -0.049 0.000 1.323 56 L HN -0.222 nan 8.230 nan 0.000 0.425 57 V N -2.581 117.094 119.914 -0.398 0.000 3.109 57 V HA 0.257 4.377 4.120 -0.000 0.000 0.317 57 V C 1.035 176.967 176.094 -0.270 0.000 1.074 57 V CA -0.553 61.278 62.300 -0.782 0.000 1.033 57 V CB 1.393 32.602 31.823 -1.024 0.000 1.111 57 V HN 1.031 nan 8.190 nan 0.000 0.458 58 C N 1.393 120.672 119.300 -0.035 0.000 2.401 58 C HA -0.056 4.403 4.460 -0.000 0.000 0.276 58 C C 3.004 178.064 174.990 0.116 0.000 1.233 58 C CA 1.465 60.589 59.018 0.178 0.000 1.753 58 C CB -1.873 26.043 27.740 0.293 0.000 2.029 58 C HN 1.086 nan 8.230 nan 0.000 0.478 59 A N 0.429 123.283 122.820 0.056 0.000 2.172 59 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 59 A C 1.621 179.201 177.584 -0.006 0.000 1.154 59 A CA 1.498 53.566 52.037 0.052 0.000 0.701 59 A CB -0.449 18.583 19.000 0.055 0.000 0.789 59 A HN 0.584 nan 8.150 nan 0.000 0.465 60 D N -1.060 119.302 120.400 -0.063 0.000 2.269 60 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 60 D C 1.538 177.769 176.300 -0.116 0.000 0.963 60 D CA 0.993 54.939 54.000 -0.090 0.000 0.864 60 D CB 0.001 40.732 40.800 -0.116 0.000 0.936 60 D HN 0.499 nan 8.370 nan 0.000 0.505 61 C N -0.699 118.512 119.300 -0.149 0.000 2.378 61 C HA 0.096 4.556 4.460 -0.000 0.000 0.389 61 C C 0.907 175.749 174.990 -0.247 0.000 1.394 61 C CA -0.291 58.573 59.018 -0.256 0.000 2.275 61 C CB -0.176 27.308 27.740 -0.427 0.000 2.567 61 C HN 0.293 nan 8.230 nan 0.000 0.556 62 H N 1.762 120.811 119.070 -0.035 0.000 2.969 62 H HA 0.396 4.952 4.556 -0.000 0.000 0.269 62 H C 0.146 175.479 175.328 0.007 0.000 1.223 62 H CA 0.185 56.227 56.048 -0.009 0.000 1.400 62 H CB 0.202 29.966 29.762 0.003 0.000 1.500 62 H HN 0.366 nan 8.280 nan 0.000 0.486 63 A N 4.314 127.192 122.820 0.096 0.000 2.671 63 A HA 0.178 4.498 4.320 -0.000 0.000 0.306 63 A C 1.655 179.307 177.584 0.114 0.000 1.473 63 A CA -0.487 51.607 52.037 0.094 0.000 1.155 63 A CB -0.578 18.460 19.000 0.063 0.000 1.123 63 A HN 0.620 nan 8.150 nan 0.000 0.545 64 V N -0.323 119.659 119.914 0.114 0.000 2.759 64 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 64 V C 1.508 177.604 176.094 0.003 0.000 1.080 64 V CA 1.907 64.237 62.300 0.050 0.000 1.101 64 V CB -1.128 30.678 31.823 -0.029 0.000 0.698 64 V HN 0.856 nan 8.190 nan 0.000 0.477 65 H N 0.019 119.138 119.070 0.082 0.000 2.548 65 H HA 0.125 4.680 4.556 -0.001 0.000 0.265 65 H C 1.125 176.490 175.328 0.062 0.000 0.969 65 H CA 1.196 57.291 56.048 0.079 0.000 1.155 65 H CB 0.453 30.262 29.762 0.077 0.000 1.394 65 H HN 0.560 nan 8.280 nan 0.000 0.570 66 D N -0.222 120.268 120.400 0.151 0.000 2.455 66 D HA 0.095 4.735 4.640 -0.000 0.000 0.228 66 D C 0.576 176.915 176.300 0.066 0.000 1.070 66 D CA 0.254 54.312 54.000 0.096 0.000 0.881 66 D CB 0.976 41.822 40.800 0.077 0.000 1.087 66 D HN 0.199 nan 8.370 nan 0.000 0.498 67 M N 1.302 120.941 119.600 0.065 0.000 2.318 67 M HA 0.232 4.712 4.480 -0.000 0.000 0.347 67 M C -0.034 176.289 176.300 0.039 0.000 1.175 67 M CA -0.597 54.733 55.300 0.049 0.000 1.075 67 M CB 1.464 34.100 32.600 0.060 0.000 1.614 67 M HN -0.276 nan 8.290 nan 0.000 0.456 68 N N 1.034 119.746 118.700 0.020 0.000 2.493 68 N HA 0.284 5.024 4.740 -0.000 0.000 0.275 68 N C -0.707 174.782 175.510 -0.035 0.000 1.186 68 N CA -0.467 52.584 53.050 0.001 0.000 0.978 68 N CB 0.822 39.307 38.487 -0.002 0.000 1.184 68 N HN 0.352 nan 8.380 nan 0.000 0.487 69 V N 0.705 120.567 119.914 -0.087 0.000 2.720 69 V HA 0.127 4.247 4.120 -0.000 0.000 0.307 69 V C 1.617 177.629 176.094 -0.135 0.000 1.071 69 V CA 1.256 63.435 62.300 -0.201 0.000 1.199 69 V CB -0.073 31.541 31.823 -0.349 0.000 0.900 69 V HN 1.035 nan 8.190 nan 0.000 0.494 70 G N 3.108 111.828 108.800 -0.133 0.000 2.179 70 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 70 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 70 G C 0.323 175.202 174.900 -0.036 0.000 0.977 70 G CA 0.483 45.537 45.100 -0.077 0.000 0.641 70 G HN 0.818 nan 8.290 nan 0.000 0.533 71 Q N 0.995 120.781 119.800 -0.023 0.000 2.314 71 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 71 Q C 0.352 176.363 176.000 0.018 0.000 0.975 71 Q CA 0.332 56.134 55.803 -0.002 0.000 0.933 71 Q CB 0.346 29.085 28.738 0.003 0.000 1.195 71 Q HN 0.601 nan 8.270 nan 0.000 0.426 72 K N 4.315 124.720 120.400 0.008 0.000 2.205 72 K HA 0.406 4.726 4.320 -0.000 0.000 0.279 72 K C -2.630 173.951 176.600 -0.032 0.000 1.027 72 K CA -1.471 54.820 56.287 0.007 0.000 0.932 72 K CB -0.079 32.423 32.500 0.002 0.000 1.032 72 K HN 0.527 nan 8.250 nan 0.000 0.466 73 P HA 0.119 nan 4.420 nan 0.000 0.267 73 P C 0.179 177.418 177.300 -0.102 0.000 1.200 73 P CA -0.052 62.965 63.100 -0.139 0.000 0.772 73 P CB 0.771 32.290 31.700 -0.302 0.000 0.855 74 T N -1.514 112.993 114.554 -0.078 0.000 2.870 74 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 74 T C 0.536 175.209 174.700 -0.044 0.000 1.000 74 T CA -0.434 61.635 62.100 -0.051 0.000 0.982 74 T CB 0.629 69.479 68.868 -0.030 0.000 1.249 74 T HN 0.423 nan 8.240 nan 0.000 0.589 75 C N 0.430 119.727 119.300 -0.005 0.000 3.403 75 C HA 0.270 4.730 4.460 -0.000 0.000 0.317 75 C C 2.405 177.439 174.990 0.073 0.000 1.346 75 C CA 0.000 59.052 59.018 0.056 0.000 1.743 75 C CB -0.621 27.170 27.740 0.085 0.000 2.308 75 C HN 1.007 nan 8.230 nan 0.000 0.675 76 E N 2.722 122.939 120.200 0.029 0.000 2.347 76 E HA -0.136 4.213 4.350 -0.000 0.000 0.196 76 E C 1.616 178.214 176.600 -0.004 0.000 1.008 76 E CA 1.728 58.142 56.400 0.023 0.000 0.852 76 E CB -0.551 29.156 29.700 0.011 0.000 0.783 76 E HN 0.676 nan 8.360 nan 0.000 0.505 77 S N -0.529 115.156 115.700 -0.024 0.000 2.447 77 S HA -0.066 4.403 4.470 -0.000 0.000 0.233 77 S C 1.880 176.436 174.600 -0.074 0.000 1.006 77 S CA 0.902 59.075 58.200 -0.044 0.000 0.957 77 S CB -0.441 62.729 63.200 -0.050 0.000 0.773 77 S HN 0.399 nan 8.310 nan 0.000 0.507 78 C N -0.154 119.079 119.300 -0.111 0.000 3.294 78 C HA 0.440 4.900 4.460 -0.000 0.000 0.441 78 C C 0.407 175.196 174.990 -0.335 0.000 1.364 78 C CA -0.581 58.296 59.018 -0.235 0.000 2.059 78 C CB -0.493 27.049 27.740 -0.330 0.000 2.925 78 C HN 0.564 nan 8.230 nan 0.000 0.633 79 H N 1.363 120.431 119.070 -0.004 0.000 2.469 79 H HA 0.261 4.816 4.556 -0.001 0.000 0.342 79 H C -0.412 174.913 175.328 -0.006 0.000 1.115 79 H CA -0.052 55.996 56.048 -0.000 0.000 1.204 79 H CB 1.255 31.021 29.762 0.005 0.000 1.492 79 H HN 0.242 nan 8.280 nan 0.000 0.499 80 D N 0.769 121.233 120.400 0.108 0.000 2.360 80 D HA -0.081 4.559 4.640 -0.000 0.000 0.210 80 D C 0.921 177.251 176.300 0.049 0.000 1.047 80 D CA 0.311 54.344 54.000 0.055 0.000 0.854 80 D CB 0.376 41.195 40.800 0.032 0.000 0.936 80 D HN 0.615 nan 8.370 nan 0.000 0.514 81 D N -0.170 120.266 120.400 0.061 0.000 2.328 81 D HA 0.069 4.708 4.640 -0.000 0.000 0.226 81 D C 1.509 177.817 176.300 0.014 0.000 1.066 81 D CA 0.370 54.387 54.000 0.028 0.000 0.861 81 D CB -0.114 40.696 40.800 0.016 0.000 0.912 81 D HN 0.124 nan 8.370 nan 0.000 0.521 82 G N 1.438 110.251 108.800 0.021 0.000 2.148 82 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.254 82 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.254 82 G C 0.340 175.237 174.900 -0.004 0.000 0.981 82 G CA 0.176 45.282 45.100 0.009 0.000 0.670 82 G HN 0.762 nan 8.290 nan 0.000 0.528 83 R N -0.059 120.432 120.500 -0.016 0.000 2.784 83 R HA 0.551 4.891 4.340 -0.000 0.000 0.266 83 R C 0.348 176.631 176.300 -0.029 0.000 1.044 83 R CA 0.561 56.636 56.100 -0.042 0.000 1.151 83 R CB 0.234 30.472 30.300 -0.104 0.000 1.037 83 R HN 0.550 nan 8.270 nan 0.000 0.478 84 T N -2.203 112.332 114.554 -0.032 0.000 2.887 84 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 84 T C 1.116 175.799 174.700 -0.028 0.000 1.087 84 T CA -0.421 61.664 62.100 -0.025 0.000 1.009 84 T CB 1.645 70.503 68.868 -0.017 0.000 1.203 84 T HN 0.634 nan 8.240 nan 0.000 0.518 85 S N 0.832 116.517 115.700 -0.025 0.000 2.370 85 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 85 S C 2.420 177.017 174.600 -0.006 0.000 1.033 85 S CA 0.959 59.149 58.200 -0.018 0.000 1.011 85 S CB -1.333 61.859 63.200 -0.013 0.000 0.852 85 S HN 1.127 nan 8.310 nan 0.000 0.457 86 A N 2.514 125.331 122.820 -0.005 0.000 1.908 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 86 A C 2.584 180.165 177.584 -0.006 0.000 1.181 86 A CA 2.439 54.474 52.037 -0.002 0.000 0.627 86 A CB -1.390 17.608 19.000 -0.003 0.000 0.818 86 A HN 0.857 nan 8.150 nan 0.000 0.445 87 S N -0.829 114.863 115.700 -0.013 0.000 2.383 87 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 87 S C 1.724 176.313 174.600 -0.019 0.000 1.026 87 S CA 1.465 59.655 58.200 -0.016 0.000 0.981 87 S CB -0.622 62.565 63.200 -0.022 0.000 0.818 87 S HN 0.242 nan 8.310 nan 0.000 0.472 88 V N 1.523 121.425 119.914 -0.022 0.000 2.379 88 V HA 0.122 4.242 4.120 -0.000 0.000 0.243 88 V C 2.531 178.623 176.094 -0.003 0.000 1.035 88 V CA 1.171 63.459 62.300 -0.021 0.000 1.035 88 V CB -0.639 31.164 31.823 -0.033 0.000 0.673 88 V HN 0.428 nan 8.190 nan 0.000 0.457 89 L N -0.521 120.707 121.223 0.007 0.000 2.093 89 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 89 L C 1.372 178.249 176.870 0.013 0.000 1.085 89 L CA 1.053 55.904 54.840 0.020 0.000 0.755 89 L CB -0.439 41.638 42.059 0.030 0.000 0.904 89 L HN 0.356 nan 8.230 nan 0.000 0.435 90 K N -0.241 120.163 120.400 0.006 0.000 3.069 90 K HA -0.251 4.068 4.320 -0.000 0.000 0.267 90 K C -0.068 176.537 176.600 0.007 0.000 1.082 90 K CA 0.889 57.179 56.287 0.004 0.000 0.782 90 K CB -1.718 30.783 32.500 0.002 0.000 1.230 90 K HN 0.470 nan 8.250 nan 0.000 0.488 91 K N 0.000 120.406 120.400 0.011 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 56.294 56.287 0.012 0.000 0.838 91 K CB 0.000 32.510 32.500 0.016 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543