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 1xmo_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.704 123.275 120.570 0.001 0.000 2.850 4 I HA 0.162 4.332 4.170 0.000 0.000 0.282 4 I C -0.291 175.826 176.117 0.001 0.000 1.629 4 I CA -0.547 60.753 61.300 0.000 0.000 0.792 4 I CB 1.121 39.121 38.000 0.000 0.000 1.776 4 I HN 0.289 nan 8.210 nan 0.000 0.578 5 R N 4.117 124.618 120.500 0.001 0.000 2.537 5 R HA 0.307 4.647 4.340 0.000 0.000 0.281 5 R C -0.341 175.960 176.300 0.001 0.000 0.988 5 R CA 0.667 56.767 56.100 0.002 0.000 1.077 5 R CB 0.398 30.699 30.300 0.002 0.000 0.932 5 R HN 0.522 nan 8.270 nan 0.000 0.409 6 I N -0.152 120.419 120.570 0.002 0.000 2.529 6 I HA 0.381 4.551 4.170 0.000 0.000 0.284 6 I C -0.929 175.190 176.117 0.004 0.000 1.088 6 I CA -0.903 60.398 61.300 0.002 0.000 1.062 6 I CB 1.942 39.943 38.000 0.001 0.000 1.218 6 I HN 0.283 nan 8.210 nan 0.000 0.442 7 K N 6.820 127.222 120.400 0.003 0.000 2.265 7 K HA 0.648 4.968 4.320 0.000 0.000 0.267 7 K C -1.151 175.450 176.600 0.003 0.000 0.994 7 K CA -0.616 55.674 56.287 0.006 0.000 0.860 7 K CB 2.351 34.854 32.500 0.006 0.000 1.099 7 K HN 0.627 nan 8.250 nan 0.000 0.448 8 L N 5.085 126.313 121.223 0.009 0.000 2.276 8 L HA 0.418 4.758 4.340 0.000 0.000 0.286 8 L C 0.105 176.984 176.870 0.015 0.000 1.024 8 L CA -0.690 54.153 54.840 0.005 0.000 0.826 8 L CB 0.846 42.910 42.059 0.008 0.000 1.211 8 L HN 0.497 nan 8.230 nan 0.000 0.422 9 R N 2.324 122.821 120.500 -0.004 0.000 2.332 9 R HA 0.634 4.974 4.340 0.000 0.000 0.306 9 R C -0.214 176.060 176.300 -0.044 0.000 1.117 9 R CA -0.429 55.671 56.100 0.001 0.000 1.108 9 R CB 0.979 31.272 30.300 -0.011 0.000 1.126 9 R HN 0.558 nan 8.270 nan 0.000 0.548 10 G N 0.955 109.765 108.800 0.018 0.000 2.471 10 G HA2 0.340 4.300 3.960 0.000 0.000 0.332 10 G HA3 0.340 4.300 3.960 0.000 0.000 0.332 10 G C -0.177 174.820 174.900 0.162 0.000 1.176 10 G CA -1.082 44.011 45.100 -0.013 0.000 0.949 10 G HN 0.539 nan 8.290 nan 0.000 0.488 11 F N -0.898 119.114 119.950 0.104 0.000 2.293 11 F HA 0.053 4.580 4.527 0.000 0.000 0.297 11 F C 1.338 177.269 175.800 0.218 0.000 1.089 11 F CA 0.035 58.113 58.000 0.130 0.000 1.377 11 F CB 0.575 39.622 39.000 0.077 0.000 1.051 11 F HN 0.263 nan 8.300 nan 0.000 0.511 12 D N -0.605 119.988 120.400 0.322 0.000 2.225 12 D HA 0.001 4.641 4.640 0.000 0.000 0.249 12 D C 0.864 177.205 176.300 0.069 0.000 1.052 12 D CA -0.176 53.924 54.000 0.166 0.000 0.909 12 D CB 0.711 41.545 40.800 0.057 0.000 1.186 12 D HN 0.262 nan 8.370 nan 0.000 0.431 13 H N 2.380 121.358 119.070 -0.154 0.000 2.520 13 H HA 0.174 4.730 4.556 0.000 0.000 0.279 13 H C 0.552 175.800 175.328 -0.134 0.000 0.990 13 H CA 0.255 56.119 56.048 -0.306 0.000 1.288 13 H CB 0.482 29.866 29.762 -0.629 0.000 1.446 13 H HN 0.290 nan 8.280 nan 0.000 0.538 14 K N 0.547 120.547 120.400 -0.666 0.000 2.243 14 K HA -0.028 4.292 4.320 0.000 0.000 0.201 14 K C 1.709 178.211 176.600 -0.164 0.000 1.051 14 K CA 0.919 56.958 56.287 -0.413 0.000 0.970 14 K CB 0.120 32.363 32.500 -0.429 0.000 0.755 14 K HN 0.082 nan 8.250 nan 0.000 0.465 15 T N 0.888 115.368 114.554 -0.124 0.000 3.308 15 T HA 0.112 4.462 4.350 0.000 0.000 0.255 15 T C 1.160 175.843 174.700 -0.028 0.000 1.162 15 T CA 0.366 62.433 62.100 -0.055 0.000 1.031 15 T CB 0.002 68.854 68.868 -0.027 0.000 0.973 15 T HN 0.078 nan 8.240 nan 0.000 0.544 16 L N -1.270 119.939 121.223 -0.024 0.000 3.112 16 L HA 0.253 4.593 4.340 0.000 0.000 0.166 16 L C 2.078 178.952 176.870 0.007 0.000 1.170 16 L CA -0.090 54.751 54.840 0.003 0.000 0.854 16 L CB -0.356 41.721 42.059 0.030 0.000 1.424 16 L HN -0.043 nan 8.230 nan 0.000 0.542 17 D N 1.159 121.573 120.400 0.023 0.000 2.286 17 D HA -0.267 4.373 4.640 0.000 0.000 0.195 17 D C 1.709 178.017 176.300 0.012 0.000 1.012 17 D CA 1.989 56.008 54.000 0.031 0.000 0.901 17 D CB 0.162 41.002 40.800 0.066 0.000 0.903 17 D HN 0.422 nan 8.370 nan 0.000 0.451 18 A N 0.015 122.833 122.820 -0.003 0.000 1.901 18 A HA 0.062 4.382 4.320 0.000 0.000 0.210 18 A C 1.902 179.482 177.584 -0.008 0.000 1.208 18 A CA 0.329 52.361 52.037 -0.008 0.000 0.644 18 A CB 0.145 19.133 19.000 -0.020 0.000 0.863 18 A HN 0.072 nan 8.150 nan 0.000 0.454 19 S N 0.044 115.737 115.700 -0.011 0.000 2.815 19 S HA 0.518 4.988 4.470 0.000 0.000 0.254 19 S C 0.551 175.148 174.600 -0.005 0.000 1.197 19 S CA 0.494 58.688 58.200 -0.010 0.000 1.216 19 S CB -0.018 63.174 63.200 -0.014 0.000 0.871 19 S HN 0.891 nan 8.310 nan 0.000 0.473 20 A N 0.098 122.918 122.820 -0.001 0.000 2.654 20 A HA 0.251 4.571 4.320 0.000 0.000 0.203 20 A C 1.178 178.764 177.584 0.004 0.000 1.306 20 A CA -0.168 51.871 52.037 0.003 0.000 1.041 20 A CB -0.054 18.951 19.000 0.009 0.000 1.217 20 A HN 0.320 nan 8.150 nan 0.000 0.510 21 Q N 0.954 120.756 119.800 0.003 0.000 2.339 21 Q HA 0.192 4.532 4.340 0.000 0.000 0.205 21 Q C 1.574 177.575 176.000 0.001 0.000 0.925 21 Q CA 1.710 57.515 55.803 0.003 0.000 0.898 21 Q CB -0.213 28.527 28.738 0.003 0.000 1.013 21 Q HN 0.624 nan 8.270 nan 0.000 0.504 22 K N -0.137 120.263 120.400 -0.001 0.000 2.026 22 K HA -0.098 4.222 4.320 0.000 0.000 0.208 22 K C 1.569 178.169 176.600 -0.001 0.000 1.048 22 K CA 1.295 57.581 56.287 -0.001 0.000 0.929 22 K CB -0.124 32.374 32.500 -0.003 0.000 0.713 22 K HN 0.159 nan 8.250 nan 0.000 0.439 23 I N 0.963 121.533 120.570 -0.000 0.000 2.700 23 I HA -0.171 3.999 4.170 0.000 0.000 0.261 23 I C 1.381 177.499 176.117 0.001 0.000 1.219 23 I CA 1.126 62.426 61.300 0.000 0.000 1.463 23 I CB -0.181 37.819 38.000 0.000 0.000 1.092 23 I HN -0.117 nan 8.210 nan 0.000 0.452 24 V N 0.184 120.099 119.914 0.002 0.000 3.563 24 V HA 0.097 4.217 4.120 0.000 0.000 0.299 24 V C 1.368 177.463 176.094 0.002 0.000 1.290 24 V CA 0.505 62.806 62.300 0.002 0.000 1.201 24 V CB -0.841 30.984 31.823 0.004 0.000 1.045 24 V HN 0.377 nan 8.190 nan 0.000 0.425 25 E N 0.326 120.526 120.200 0.001 0.000 3.151 25 E HA 0.241 4.591 4.350 0.000 0.000 0.246 25 E C 1.654 178.254 176.600 -0.000 0.000 1.150 25 E CA 0.799 57.199 56.400 0.000 0.000 1.806 25 E CB -0.184 29.516 29.700 0.000 0.000 2.295 25 E HN 0.333 nan 8.360 nan 0.000 1.000 26 A N 1.145 123.965 122.820 -0.001 0.000 2.142 26 A HA 0.347 4.667 4.320 0.000 0.000 0.208 26 A C 1.172 178.755 177.584 -0.001 0.000 1.344 26 A CA 1.471 53.508 52.037 -0.001 0.000 1.045 26 A CB -0.679 18.320 19.000 -0.002 0.000 0.784 26 A HN 0.235 nan 8.150 nan 0.000 0.509 27 A N -1.397 121.422 122.820 -0.000 0.000 2.408 27 A HA 0.230 4.550 4.320 0.000 0.000 0.195 27 A C 1.038 178.622 177.584 0.000 0.000 2.215 27 A CA 0.243 52.280 52.037 -0.000 0.000 1.224 27 A CB -0.035 18.965 19.000 -0.000 0.000 0.924 27 A HN 0.343 nan 8.150 nan 0.000 0.450 28 R N 0.217 120.718 120.500 0.000 0.000 2.586 28 R HA 0.336 4.676 4.340 0.000 0.000 0.336 28 R C 0.775 177.076 176.300 0.000 0.000 1.060 28 R CA 0.101 56.201 56.100 0.001 0.000 1.079 28 R CB -0.042 30.259 30.300 0.001 0.000 1.317 28 R HN 0.414 nan 8.270 nan 0.000 0.568 29 R N -1.646 118.854 120.500 0.000 0.000 2.513 29 R HA 0.133 4.473 4.340 0.000 0.000 0.245 29 R C 0.869 177.169 176.300 -0.000 0.000 0.908 29 R CA 0.547 56.647 56.100 0.000 0.000 1.023 29 R CB 1.073 31.373 30.300 -0.000 0.000 1.338 29 R HN 0.083 nan 8.270 nan 0.000 0.575 30 S N -0.916 114.784 115.700 -0.000 0.000 2.730 30 S HA 0.444 4.914 4.470 0.000 0.000 0.244 30 S C 0.472 175.072 174.600 -0.000 0.000 1.022 30 S CA -0.135 58.065 58.200 -0.000 0.000 1.014 30 S CB 1.562 64.762 63.200 -0.000 0.000 0.963 30 S HN 0.289 nan 8.310 nan 0.000 0.540 31 G N 0.874 109.674 108.800 0.000 0.000 2.753 31 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 31 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 31 G C -0.674 174.226 174.900 0.000 0.000 1.242 31 G CA -0.284 44.816 45.100 0.000 0.000 0.810 31 G HN 0.591 nan 8.290 nan 0.000 0.515 32 A N -0.476 122.344 122.820 0.001 0.000 2.583 32 A HA 0.257 4.577 4.320 0.000 0.000 0.231 32 A C 1.154 178.739 177.584 0.001 0.000 1.065 32 A CA 1.070 53.107 52.037 0.001 0.000 0.760 32 A CB 0.038 19.039 19.000 0.001 0.000 1.001 32 A HN 0.739 nan 8.150 nan 0.000 0.509 33 Q N 0.598 120.398 119.800 0.001 0.000 2.515 33 Q HA 0.270 4.610 4.340 0.000 0.000 0.214 33 Q C -0.065 175.936 176.000 0.002 0.000 0.971 33 Q CA 0.498 56.302 55.803 0.001 0.000 0.952 33 Q CB -0.793 27.946 28.738 0.001 0.000 0.999 33 Q HN 0.818 nan 8.270 nan 0.000 0.524 34 V N -1.369 118.546 119.914 0.002 0.000 3.734 34 V HA -0.297 3.823 4.120 0.000 0.000 0.532 34 V C 0.504 176.600 176.094 0.003 0.000 0.682 34 V CA 1.002 63.303 62.300 0.002 0.000 2.093 34 V CB -0.929 30.896 31.823 0.002 0.000 2.495 34 V HN 0.346 nan 8.190 nan 0.000 0.517 35 S N 1.272 116.974 115.700 0.003 0.000 2.614 35 S HA 0.485 4.955 4.470 0.000 0.000 0.230 35 S C 0.739 175.342 174.600 0.004 0.000 0.952 35 S CA 0.916 59.118 58.200 0.004 0.000 0.949 35 S CB 0.131 63.334 63.200 0.004 0.000 0.786 35 S HN 2.249 nan 8.310 nan 0.000 0.478 36 G N 3.479 112.281 108.800 0.004 0.000 2.953 36 G HA2 -0.201 3.759 3.960 0.000 0.000 0.421 36 G HA3 -0.201 3.759 3.960 0.000 0.000 0.421 36 G C -3.003 171.901 174.900 0.007 0.000 1.531 36 G CA -1.046 44.057 45.100 0.005 0.000 0.971 36 G HN 0.224 nan 8.290 nan 0.000 0.558 37 P HA 0.369 nan 4.420 nan 0.000 0.271 37 P C -0.018 177.289 177.300 0.012 0.000 1.220 37 P CA 0.148 63.255 63.100 0.011 0.000 0.768 37 P CB 0.539 32.247 31.700 0.013 0.000 0.848 38 I N 5.797 126.376 120.570 0.014 0.000 2.362 38 I HA 0.236 4.406 4.170 0.000 0.000 0.289 38 I C -0.967 175.163 176.117 0.020 0.000 0.994 38 I CA -2.821 58.487 61.300 0.014 0.000 1.158 38 I CB 1.953 39.961 38.000 0.012 0.000 1.315 38 I HN 0.175 nan 8.210 nan 0.000 0.451 39 P HA -0.188 nan 4.420 nan 0.000 0.211 39 P C 0.367 177.688 177.300 0.035 0.000 1.181 39 P CA 0.935 64.051 63.100 0.027 0.000 0.929 39 P CB 0.615 32.326 31.700 0.018 0.000 0.789 40 L N -1.588 119.651 121.223 0.026 0.000 2.041 40 L HA -0.068 4.272 4.340 0.000 0.000 0.469 40 L C -2.142 174.745 176.870 0.028 0.000 1.003 40 L CA -0.894 53.960 54.840 0.024 0.000 1.241 40 L CB -1.093 40.982 42.059 0.026 0.000 1.215 40 L HN 0.195 nan 8.230 nan 0.000 0.624 41 P HA -0.000 nan 4.420 nan 0.000 0.264 41 P C -0.164 177.140 177.300 0.007 0.000 1.179 41 P CA 0.165 63.271 63.100 0.010 0.000 0.763 41 P CB 0.382 32.082 31.700 0.000 0.000 0.806 42 T N 3.806 118.356 114.554 -0.006 0.000 2.910 42 T HA 0.278 4.628 4.350 0.000 0.000 0.293 42 T C 0.583 175.243 174.700 -0.067 0.000 1.015 42 T CA -0.463 61.605 62.100 -0.052 0.000 1.094 42 T CB 0.598 69.399 68.868 -0.111 0.000 0.968 42 T HN 0.282 nan 8.240 nan 0.000 0.521 43 R N 1.612 122.065 120.500 -0.078 0.000 2.343 43 R HA 0.585 4.925 4.340 0.000 0.000 0.320 43 R C -1.160 175.080 176.300 -0.100 0.000 0.956 43 R CA -0.550 55.510 56.100 -0.066 0.000 0.836 43 R CB 1.629 31.911 30.300 -0.031 0.000 1.151 43 R HN 0.365 nan 8.270 nan 0.000 0.450 44 V N 3.656 123.502 119.914 -0.114 0.000 2.581 44 V HA 0.494 4.614 4.120 0.000 0.000 0.303 44 V C 0.108 176.089 176.094 -0.188 0.000 1.041 44 V CA -0.962 61.247 62.300 -0.152 0.000 0.907 44 V CB 2.129 33.864 31.823 -0.146 0.000 0.994 44 V HN 0.682 nan 8.190 nan 0.000 0.442 45 R N 3.243 123.576 120.500 -0.277 0.000 2.415 45 R HA 0.443 4.783 4.340 0.000 0.000 0.292 45 R C -0.475 175.365 176.300 -0.766 0.000 1.295 45 R CA -0.820 55.020 56.100 -0.433 0.000 1.137 45 R CB 1.151 31.209 30.300 -0.403 0.000 1.135 45 R HN 0.520 nan 8.270 nan 0.000 0.560 46 R N 1.571 121.738 120.500 -0.554 0.000 2.734 46 R HA 0.202 4.542 4.340 0.000 0.000 0.266 46 R C -0.333 175.603 176.300 -0.606 0.000 1.044 46 R CA 0.446 56.243 56.100 -0.505 0.000 1.128 46 R CB 0.354 30.442 30.300 -0.354 0.000 1.010 46 R HN 0.412 nan 8.270 nan 0.000 0.461 47 F N -0.138 119.830 119.950 0.029 0.000 2.553 47 F HA 0.194 4.721 4.527 0.000 0.000 0.335 47 F C 0.125 176.039 175.800 0.189 0.000 1.148 47 F CA -0.794 57.275 58.000 0.115 0.000 0.963 47 F CB 2.069 41.196 39.000 0.211 0.000 1.217 47 F HN 0.188 nan 8.300 nan 0.000 0.441 48 T N 3.884 118.662 114.554 0.374 0.000 2.727 48 T HA 0.532 4.882 4.350 0.000 0.000 0.298 48 T C -0.364 174.465 174.700 0.215 0.000 0.942 48 T CA -0.415 61.941 62.100 0.427 0.000 0.997 48 T CB 0.908 69.989 68.868 0.355 0.000 0.917 48 T HN 0.224 nan 8.240 nan 0.000 0.487 49 V N 4.923 124.897 119.914 0.099 0.000 2.623 49 V HA 0.378 4.498 4.120 0.000 0.000 0.304 49 V C 0.180 176.262 176.094 -0.020 0.000 1.054 49 V CA -1.030 61.305 62.300 0.058 0.000 0.882 49 V CB 2.046 33.946 31.823 0.128 0.000 1.002 49 V HN 0.841 nan 8.190 nan 0.000 0.424 50 I N 4.854 125.426 120.570 0.003 0.000 2.752 50 I HA 0.037 4.207 4.170 0.000 0.000 0.286 50 I C 1.765 177.884 176.117 0.004 0.000 1.180 50 I CA 0.315 61.612 61.300 -0.005 0.000 1.404 50 I CB 0.236 38.247 38.000 0.018 0.000 1.389 50 I HN 0.714 nan 8.210 nan 0.000 0.549 51 R N 4.463 124.948 120.500 -0.024 0.000 2.103 51 R HA -0.103 4.237 4.340 0.000 0.000 0.234 51 R C 1.366 177.676 176.300 0.016 0.000 1.132 51 R CA 1.362 57.453 56.100 -0.016 0.000 0.925 51 R CB -0.511 29.759 30.300 -0.050 0.000 0.842 51 R HN 0.827 nan 8.270 nan 0.000 0.430 52 G N 0.580 109.391 108.800 0.019 0.000 2.699 52 G HA2 0.062 4.022 3.960 0.000 0.000 0.246 52 G HA3 0.062 4.022 3.960 0.000 0.000 0.246 52 G C -1.790 173.178 174.900 0.113 0.000 1.219 52 G CA -0.843 44.294 45.100 0.061 0.000 0.866 52 G HN 0.228 nan 8.290 nan 0.000 0.572 53 P HA 0.255 nan 4.420 nan 0.000 0.266 53 P C -0.709 176.758 177.300 0.278 0.000 1.381 53 P CA 0.070 63.266 63.100 0.160 0.000 0.940 53 P CB 0.182 31.951 31.700 0.116 0.000 1.435 54 F N 1.535 121.540 119.950 0.091 0.000 2.652 54 F HA 0.288 4.815 4.527 0.000 0.000 0.320 54 F C 0.046 175.871 175.800 0.041 0.000 1.115 54 F CA -0.789 57.246 58.000 0.058 0.000 1.053 54 F CB 1.106 40.133 39.000 0.044 0.000 1.297 54 F HN -0.053 nan 8.300 nan 0.000 0.471 55 K N 4.117 124.082 120.400 -0.724 0.000 2.009 55 K HA -0.316 4.004 4.320 0.000 0.000 0.262 55 K C -0.233 176.185 176.600 -0.303 0.000 1.647 55 K CA 1.312 57.190 56.287 -0.680 0.000 0.655 55 K CB -1.268 30.646 32.500 -0.978 0.000 0.797 55 K HN 1.172 nan 8.250 nan 0.000 0.855 56 H N 0.082 119.055 119.070 -0.161 0.000 2.861 56 H HA -0.152 4.404 4.556 -0.000 0.000 0.289 56 H C 1.425 176.707 175.328 -0.077 0.000 1.176 56 H CA 1.879 57.874 56.048 -0.088 0.000 1.146 56 H CB -1.834 27.898 29.762 -0.051 0.000 1.330 56 H HN 0.667 nan 8.280 nan 0.000 0.379 57 K N 0.199 120.579 120.400 -0.034 0.000 2.227 57 K HA -0.203 4.117 4.320 0.000 0.000 0.208 57 K C 0.430 177.021 176.600 -0.015 0.000 1.045 57 K CA 2.278 58.546 56.287 -0.032 0.000 0.931 57 K CB 0.035 32.502 32.500 -0.056 0.000 0.721 57 K HN 0.190 nan 8.250 nan 0.000 0.469 58 D N 0.763 121.160 120.400 -0.005 0.000 3.071 58 D HA 0.084 4.724 4.640 0.000 0.000 0.259 58 D C 0.511 176.797 176.300 -0.023 0.000 1.331 58 D CA 0.232 54.222 54.000 -0.016 0.000 0.861 58 D CB 1.000 41.791 40.800 -0.015 0.000 1.059 58 D HN 0.441 nan 8.370 nan 0.000 0.486 59 S N -0.088 115.597 115.700 -0.026 0.000 2.559 59 S HA 0.074 4.544 4.470 0.000 0.000 0.212 59 S C 0.738 175.278 174.600 -0.100 0.000 0.994 59 S CA -0.263 57.906 58.200 -0.051 0.000 0.903 59 S CB 0.339 63.517 63.200 -0.037 0.000 0.861 59 S HN 0.219 nan 8.310 nan 0.000 0.601 60 R N 1.579 122.013 120.500 -0.111 0.000 2.668 60 R HA -0.164 4.176 4.340 0.000 0.000 0.172 60 R C -0.566 175.565 176.300 -0.282 0.000 1.333 60 R CA 1.069 57.054 56.100 -0.192 0.000 1.162 60 R CB -0.583 29.572 30.300 -0.243 0.000 3.021 60 R HN 0.813 nan 8.270 nan 0.000 0.218 61 E N 1.781 121.775 120.200 -0.344 0.000 2.292 61 E HA 0.306 4.656 4.350 0.000 0.000 0.272 61 E C -1.299 174.971 176.600 -0.550 0.000 0.881 61 E CA -0.750 55.386 56.400 -0.439 0.000 0.754 61 E CB 1.375 30.818 29.700 -0.429 0.000 1.201 61 E HN 0.570 nan 8.360 nan 0.000 0.425 62 H N 3.096 121.915 119.070 -0.419 0.000 2.458 62 H HA 0.379 4.935 4.556 0.000 0.000 0.330 62 H C -1.014 174.094 175.328 -0.367 0.000 1.111 62 H CA -0.663 55.197 56.048 -0.314 0.000 1.245 62 H CB 1.102 30.784 29.762 -0.134 0.000 1.456 62 H HN 0.339 nan 8.280 nan 0.000 0.488 63 F N 2.231 122.333 119.950 0.254 0.000 2.496 63 F HA 0.174 4.701 4.527 -0.000 0.000 0.341 63 F C -0.430 175.428 175.800 0.098 0.000 1.134 63 F CA -0.975 57.148 58.000 0.204 0.000 0.968 63 F CB 1.484 40.663 39.000 0.298 0.000 1.205 63 F HN 0.577 nan 8.300 nan 0.000 0.436 64 E N 4.131 124.439 120.200 0.181 0.000 2.129 64 E HA 0.406 4.756 4.350 0.000 0.000 0.268 64 E C -1.259 175.302 176.600 -0.064 0.000 0.900 64 E CA -0.821 55.542 56.400 -0.062 0.000 0.755 64 E CB 2.490 32.138 29.700 -0.087 0.000 1.117 64 E HN 0.670 nan 8.360 nan 0.000 0.410 65 L N 5.006 126.128 121.223 -0.168 0.000 2.328 65 L HA 0.329 4.669 4.340 0.000 0.000 0.280 65 L C -0.202 176.524 176.870 -0.240 0.000 1.111 65 L CA -0.572 54.149 54.840 -0.198 0.000 0.909 65 L CB 0.053 42.017 42.059 -0.158 0.000 1.277 65 L HN 0.559 nan 8.230 nan 0.000 0.433 66 R N 2.842 123.226 120.500 -0.193 0.000 2.679 66 R HA 0.366 4.706 4.340 0.000 0.000 0.269 66 R C -0.530 175.689 176.300 -0.135 0.000 1.076 66 R CA -0.331 55.654 56.100 -0.191 0.000 1.160 66 R CB 0.564 30.750 30.300 -0.190 0.000 1.054 66 R HN 0.438 nan 8.270 nan 0.000 0.507 67 T N 2.430 116.884 114.554 -0.166 0.000 3.066 67 T HA 0.223 4.573 4.350 0.000 0.000 0.318 67 T C -0.688 173.935 174.700 -0.129 0.000 0.979 67 T CA -0.737 61.385 62.100 0.037 0.000 1.025 67 T CB 0.578 69.534 68.868 0.146 0.000 1.002 67 T HN 0.430 nan 8.240 nan 0.000 0.453 68 H N 2.713 121.865 119.070 0.136 0.000 2.508 68 H HA 0.533 5.089 4.556 -0.000 0.000 0.358 68 H C -0.030 175.337 175.328 0.065 0.000 1.212 68 H CA -0.647 55.454 56.048 0.089 0.000 1.356 68 H CB 1.101 30.927 29.762 0.106 0.000 1.525 68 H HN 0.434 nan 8.280 nan 0.000 0.578 69 N N 0.999 119.799 118.700 0.166 0.000 2.357 69 N HA 0.404 5.144 4.740 0.000 0.000 0.284 69 N C -0.311 175.246 175.510 0.078 0.000 1.236 69 N CA -0.742 52.364 53.050 0.093 0.000 0.774 69 N CB 2.751 41.272 38.487 0.056 0.000 1.534 69 N HN 0.421 nan 8.380 nan 0.000 0.478 70 R N 0.260 120.791 120.500 0.051 0.000 2.795 70 R HA 0.563 4.903 4.340 0.000 0.000 0.268 70 R C 0.143 176.458 176.300 0.024 0.000 1.041 70 R CA -0.593 55.530 56.100 0.038 0.000 0.927 70 R CB 1.065 31.387 30.300 0.037 0.000 1.235 70 R HN 0.483 nan 8.270 nan 0.000 0.463 71 L N -0.514 120.721 121.223 0.019 0.000 3.383 71 L HA 0.296 4.636 4.340 0.000 0.000 0.169 71 L C 0.712 177.588 176.870 0.010 0.000 1.161 71 L CA 0.137 54.984 54.840 0.013 0.000 0.847 71 L CB -0.030 42.036 42.059 0.012 0.000 1.514 71 L HN 0.436 nan 8.230 nan 0.000 0.582 72 V N -1.490 118.429 119.914 0.009 0.000 0.584 72 V HA -0.332 3.788 4.120 0.000 0.000 0.092 72 V C -0.422 175.675 176.094 0.005 0.000 1.858 72 V CA 1.172 63.476 62.300 0.007 0.000 3.412 72 V CB -1.040 30.786 31.823 0.006 0.000 0.701 72 V HN 0.772 nan 8.190 nan 0.000 0.725 73 D N 0.684 121.086 120.400 0.004 0.000 5.864 73 D HA -0.125 4.515 4.640 0.000 0.000 0.244 73 D C -0.620 175.682 176.300 0.003 0.000 1.511 73 D CA 1.307 55.309 54.000 0.003 0.000 1.451 73 D CB -0.320 40.482 40.800 0.004 0.000 0.732 73 D HN 1.164 nan 8.370 nan 0.000 0.394 74 I N 0.806 121.377 120.570 0.002 0.000 2.465 74 I HA 0.575 4.745 4.170 0.000 0.000 0.291 74 I C 0.769 176.887 176.117 0.001 0.000 1.014 74 I CA -1.214 60.087 61.300 0.001 0.000 1.093 74 I CB 1.380 39.380 38.000 0.001 0.000 1.267 74 I HN 0.189 nan 8.210 nan 0.000 0.431 75 I N 3.579 124.150 120.570 0.001 0.000 3.468 75 I HA 0.173 4.343 4.170 0.000 0.000 0.276 75 I C 0.363 176.480 176.117 0.000 0.000 1.182 75 I CA -0.780 60.521 61.300 0.001 0.000 0.881 75 I CB 0.062 38.063 38.000 0.001 0.000 1.609 75 I HN 0.917 nan 8.210 nan 0.000 0.780 76 N N 1.078 119.778 118.700 0.000 0.000 2.580 76 N HA -0.130 4.610 4.740 0.000 0.000 0.301 76 N C -2.561 172.949 175.510 0.000 0.000 1.276 76 N CA -0.200 52.850 53.050 0.000 0.000 0.711 76 N CB -1.472 37.015 38.487 0.000 0.000 0.978 76 N HN 0.369 nan 8.380 nan 0.000 0.538 77 P HA 0.173 nan 4.420 nan 0.000 0.274 77 P C -0.308 176.992 177.300 -0.000 0.000 1.291 77 P CA 0.034 63.134 63.100 -0.000 0.000 0.815 77 P CB 0.533 32.232 31.700 -0.000 0.000 0.897 78 N N 3.403 122.102 118.700 -0.001 0.000 2.681 78 N HA 0.343 5.083 4.740 0.000 0.000 0.311 78 N C 1.251 176.761 175.510 -0.001 0.000 1.303 78 N CA -0.610 52.440 53.050 -0.001 0.000 0.926 78 N CB 0.939 39.425 38.487 -0.001 0.000 1.136 78 N HN 0.259 nan 8.380 nan 0.000 0.592 79 R N 0.118 120.618 120.500 -0.001 0.000 2.287 79 R HA 0.143 4.483 4.340 0.000 0.000 0.197 79 R C 1.383 177.682 176.300 -0.001 0.000 0.900 79 R CA 0.457 56.556 56.100 -0.001 0.000 1.052 79 R CB -0.142 30.157 30.300 -0.001 0.000 1.117 79 R HN 0.434 nan 8.270 nan 0.000 0.568 80 K N 0.379 120.778 120.400 -0.001 0.000 2.214 80 K HA 0.104 4.424 4.320 0.000 0.000 0.201 80 K C 1.600 178.199 176.600 -0.001 0.000 1.049 80 K CA 1.336 57.622 56.287 -0.001 0.000 0.978 80 K CB -0.028 32.472 32.500 -0.001 0.000 0.842 80 K HN -0.099 nan 8.250 nan 0.000 0.474 81 T N 1.220 115.774 114.554 -0.001 0.000 2.759 81 T HA -0.082 4.268 4.350 0.000 0.000 0.269 81 T C 1.569 176.268 174.700 -0.001 0.000 1.042 81 T CA 1.572 63.672 62.100 -0.001 0.000 1.140 81 T CB -0.179 68.689 68.868 -0.001 0.000 0.864 81 T HN 0.166 nan 8.240 nan 0.000 0.455 82 I N 0.564 121.133 120.570 -0.001 0.000 3.251 82 I HA 0.058 4.228 4.170 0.000 0.000 0.277 82 I C 2.285 178.401 176.117 -0.002 0.000 1.268 82 I CA 0.647 61.947 61.300 -0.002 0.000 1.449 82 I CB -0.215 37.784 38.000 -0.002 0.000 1.083 82 I HN 0.249 nan 8.210 nan 0.000 0.464 83 E N 0.921 121.120 120.200 -0.002 0.000 2.511 83 E HA -0.108 4.242 4.350 0.000 0.000 0.196 83 E C 1.656 178.254 176.600 -0.002 0.000 1.066 83 E CA 0.367 56.766 56.400 -0.002 0.000 0.871 83 E CB 0.284 29.983 29.700 -0.001 0.000 0.863 83 E HN 0.565 nan 8.360 nan 0.000 0.520 84 Q N -0.867 118.932 119.800 -0.002 0.000 2.431 84 Q HA 0.134 4.474 4.340 0.000 0.000 0.244 84 Q C 1.334 177.332 176.000 -0.003 0.000 0.880 84 Q CA -0.078 55.724 55.803 -0.002 0.000 0.954 84 Q CB 0.621 29.358 28.738 -0.002 0.000 1.105 84 Q HN 0.220 nan 8.270 nan 0.000 0.558 85 L N -0.133 121.089 121.223 -0.003 0.000 2.504 85 L HA 0.002 4.342 4.340 0.000 0.000 0.170 85 L C 1.156 178.023 176.870 -0.004 0.000 1.382 85 L CA -0.205 54.633 54.840 -0.003 0.000 3.039 85 L CB -0.372 41.685 42.059 -0.003 0.000 2.961 85 L HN 0.104 nan 8.230 nan 0.000 1.046 86 M N -1.652 117.946 119.600 -0.004 0.000 6.680 86 M HA -0.299 4.181 4.480 0.000 0.000 0.277 86 M C 0.558 176.855 176.300 -0.005 0.000 0.457 86 M CA 2.243 57.540 55.300 -0.005 0.000 1.228 86 M CB -2.141 30.456 32.600 -0.004 0.000 0.871 86 M HN 0.572 nan 8.290 nan 0.000 0.370 87 T N 1.673 116.224 114.554 -0.005 0.000 3.068 87 T HA 0.736 5.087 4.350 0.000 0.000 0.364 87 T C -0.649 174.048 174.700 -0.005 0.000 1.161 87 T CA -0.348 61.749 62.100 -0.005 0.000 1.155 87 T CB 0.344 69.209 68.868 -0.005 0.000 1.060 87 T HN 0.339 nan 8.240 nan 0.000 0.513 88 L N 4.686 125.906 121.223 -0.005 0.000 2.847 88 L HA 0.323 4.663 4.340 0.000 0.000 0.243 88 L C -1.223 175.644 176.870 -0.006 0.000 0.978 88 L CA -0.508 54.329 54.840 -0.005 0.000 1.030 88 L CB 0.948 43.004 42.059 -0.004 0.000 1.351 88 L HN 0.647 nan 8.230 nan 0.000 0.512 89 D N 2.129 122.525 120.400 -0.007 0.000 3.309 89 D HA 0.479 5.119 4.640 0.000 0.000 0.335 89 D C -0.264 176.031 176.300 -0.008 0.000 1.393 89 D CA -0.358 53.638 54.000 -0.008 0.000 0.963 89 D CB 2.056 42.850 40.800 -0.009 0.000 1.431 89 D HN 0.259 nan 8.370 nan 0.000 0.583 90 L N -1.296 119.921 121.223 -0.010 0.000 4.183 90 L HA 0.168 4.508 4.340 0.000 0.000 0.406 90 L C -2.253 174.610 176.870 -0.012 0.000 1.119 90 L CA -0.522 54.312 54.840 -0.010 0.000 1.467 90 L CB 0.931 42.984 42.059 -0.010 0.000 1.684 90 L HN 0.277 nan 8.230 nan 0.000 0.633 91 P HA 0.236 nan 4.420 nan 0.000 0.279 91 P C -0.077 177.213 177.300 -0.017 0.000 1.239 91 P CA 0.135 63.226 63.100 -0.016 0.000 0.789 91 P CB 2.285 33.975 31.700 -0.018 0.000 0.933 92 T N 0.737 115.281 114.554 -0.015 0.000 3.046 92 T HA 0.136 4.486 4.350 0.000 0.000 0.242 92 T C 1.301 175.987 174.700 -0.023 0.000 1.018 92 T CA 0.793 62.884 62.100 -0.015 0.000 1.131 92 T CB -0.189 68.675 68.868 -0.007 0.000 0.904 92 T HN 0.595 nan 8.240 nan 0.000 0.459 93 G N 1.986 110.773 108.800 -0.022 0.000 4.126 93 G HA2 0.518 4.478 3.960 0.000 0.000 0.282 93 G HA3 0.518 4.478 3.960 0.000 0.000 0.282 93 G C -0.675 174.180 174.900 -0.075 0.000 1.221 93 G CA -0.163 44.911 45.100 -0.042 0.000 1.527 93 G HN 0.285 nan 8.290 nan 0.000 0.612 94 V N -0.135 119.732 119.914 -0.077 0.000 2.808 94 V HA 0.457 4.577 4.120 0.000 0.000 0.308 94 V C -0.525 175.519 176.094 -0.083 0.000 1.099 94 V CA -1.049 61.204 62.300 -0.079 0.000 0.920 94 V CB 2.310 34.108 31.823 -0.042 0.000 1.014 94 V HN 0.506 nan 8.190 nan 0.000 0.425 95 E N 2.821 122.965 120.200 -0.093 0.000 2.222 95 E HA 0.759 5.109 4.350 0.000 0.000 0.267 95 E C -1.496 175.076 176.600 -0.048 0.000 0.963 95 E CA -0.696 55.657 56.400 -0.077 0.000 0.837 95 E CB 2.028 31.668 29.700 -0.099 0.000 1.183 95 E HN 0.614 nan 8.360 nan 0.000 0.403 96 I N 1.618 122.167 120.570 -0.035 0.000 2.785 96 I HA 0.336 4.506 4.170 0.000 0.000 0.302 96 I C -0.582 175.525 176.117 -0.017 0.000 1.069 96 I CA -0.863 60.424 61.300 -0.022 0.000 1.045 96 I CB 2.082 40.071 38.000 -0.018 0.000 1.236 96 I HN 0.364 nan 8.210 nan 0.000 0.429 97 E N 6.121 126.315 120.200 -0.011 0.000 2.220 97 E HA 0.504 4.854 4.350 0.000 0.000 0.256 97 E C -1.276 175.321 176.600 -0.005 0.000 0.881 97 E CA -0.450 55.946 56.400 -0.007 0.000 0.766 97 E CB 2.345 32.043 29.700 -0.004 0.000 1.187 97 E HN 0.492 nan 8.360 nan 0.000 0.419 98 I N 0.252 120.819 120.570 -0.005 0.000 2.499 98 I HA 0.633 4.803 4.170 0.000 0.000 0.288 98 I C -0.621 175.494 176.117 -0.003 0.000 1.048 98 I CA -0.813 60.485 61.300 -0.004 0.000 1.062 98 I CB 1.995 39.992 38.000 -0.004 0.000 1.238 98 I HN 0.178 nan 8.210 nan 0.000 0.426 99 K N 4.096 124.496 120.400 -0.002 0.000 2.609 99 K HA 0.611 4.931 4.320 0.000 0.000 0.261 99 K C -1.197 175.403 176.600 -0.000 0.000 0.945 99 K CA 0.057 56.343 56.287 -0.001 0.000 0.898 99 K CB 2.022 34.521 32.500 -0.001 0.000 1.349 99 K HN 1.015 nan 8.250 nan 0.000 0.420 100 T N 0.000 114.554 114.554 -0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658