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 3knh_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.004 0.000 0.687 9 N N 1.977 120.680 118.700 0.006 0.000 2.487 9 N HA 0.299 5.039 4.740 0.000 0.000 0.292 9 N C -0.970 174.545 175.510 0.008 0.000 1.108 9 N CA -0.240 52.815 53.050 0.008 0.000 0.956 9 N CB 1.853 40.346 38.487 0.010 0.000 1.176 9 N HN 0.166 nan 8.380 nan 0.000 0.484 10 L N 0.961 122.189 121.223 0.009 0.000 2.301 10 L HA 0.291 4.631 4.340 0.000 0.000 0.278 10 L C -0.356 176.522 176.870 0.013 0.000 1.022 10 L CA -0.391 54.454 54.840 0.009 0.000 0.854 10 L CB 0.620 42.683 42.059 0.007 0.000 1.226 10 L HN 0.364 nan 8.230 nan 0.000 0.429 11 S N 4.242 119.949 115.700 0.012 0.000 2.498 11 S HA 0.477 4.947 4.470 0.000 0.000 0.314 11 S C 0.716 175.325 174.600 0.016 0.000 1.141 11 S CA 0.456 58.665 58.200 0.015 0.000 1.087 11 S CB 0.703 63.910 63.200 0.011 0.000 1.178 11 S HN 0.800 nan 8.310 nan 0.000 0.533 12 A N 2.434 125.266 122.820 0.021 0.000 2.577 12 A HA 0.136 4.456 4.320 0.000 0.000 0.195 12 A C 1.111 178.716 177.584 0.036 0.000 1.407 12 A CA -0.278 51.772 52.037 0.023 0.000 1.056 12 A CB -0.502 18.508 19.000 0.017 0.000 1.165 12 A HN 0.670 nan 8.150 nan 0.000 0.472 13 L N -0.480 120.768 121.223 0.042 0.000 2.447 13 L HA 0.092 4.432 4.340 0.000 0.000 0.225 13 L C 1.740 178.663 176.870 0.090 0.000 1.148 13 L CA 2.446 57.328 54.840 0.071 0.000 0.808 13 L CB -1.023 41.077 42.059 0.068 0.000 0.928 13 L HN 0.338 nan 8.230 nan 0.000 0.448 14 K N 0.148 120.578 120.400 0.050 0.000 2.152 14 K HA -0.171 4.149 4.320 0.000 0.000 0.206 14 K C 2.225 178.848 176.600 0.039 0.000 1.048 14 K CA 0.909 57.215 56.287 0.031 0.000 0.933 14 K CB -0.069 32.442 32.500 0.017 0.000 0.721 14 K HN 0.266 nan 8.250 nan 0.000 0.447 15 R N -0.071 120.462 120.500 0.055 0.000 2.152 15 R HA -0.155 4.185 4.340 0.000 0.000 0.232 15 R C 2.121 178.482 176.300 0.101 0.000 1.117 15 R CA 1.450 57.585 56.100 0.058 0.000 0.981 15 R CB -0.571 29.758 30.300 0.050 0.000 0.870 15 R HN 0.598 nan 8.270 nan 0.000 0.451 16 H N 0.139 119.211 119.070 0.002 0.000 2.333 16 H HA -0.001 4.555 4.556 0.000 0.000 0.302 16 H C 1.958 177.287 175.328 0.002 0.000 1.075 16 H CA 1.002 57.051 56.048 0.002 0.000 1.348 16 H CB 0.318 30.081 29.762 0.002 0.000 1.393 16 H HN 0.036 nan 8.280 nan 0.000 0.509 17 R N 0.433 120.864 120.500 -0.116 0.000 2.148 17 R HA -0.218 4.122 4.340 0.000 0.000 0.230 17 R C 2.739 178.971 176.300 -0.112 0.000 1.120 17 R CA 2.575 58.563 56.100 -0.187 0.000 0.902 17 R CB -0.272 29.975 30.300 -0.088 0.000 0.839 17 R HN 0.593 nan 8.270 nan 0.000 0.431 18 Q N -0.244 119.530 119.800 -0.043 0.000 2.197 18 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 18 Q C 2.194 178.187 176.000 -0.012 0.000 0.993 18 Q CA 1.745 57.535 55.803 -0.021 0.000 0.883 18 Q CB -0.358 28.379 28.738 -0.001 0.000 0.916 18 Q HN 0.232 nan 8.270 nan 0.000 0.418 19 S N 0.723 116.429 115.700 0.010 0.000 2.359 19 S HA -0.149 4.321 4.470 0.000 0.000 0.223 19 S C 1.862 176.473 174.600 0.019 0.000 1.039 19 S CA 1.102 59.329 58.200 0.045 0.000 1.042 19 S CB -0.200 63.085 63.200 0.141 0.000 0.915 19 S HN 0.301 nan 8.310 nan 0.000 0.439 20 L N 0.840 122.046 121.223 -0.029 0.000 1.976 20 L HA -0.162 4.178 4.340 0.000 0.000 0.209 20 L C 2.566 179.421 176.870 -0.026 0.000 1.071 20 L CA 1.591 56.411 54.840 -0.033 0.000 0.746 20 L CB -0.573 41.433 42.059 -0.089 0.000 0.890 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 K N -0.361 120.017 120.400 -0.038 0.000 2.032 21 K HA -0.265 4.055 4.320 0.000 0.000 0.218 21 K C 2.228 178.819 176.600 -0.014 0.000 1.054 21 K CA 1.696 57.968 56.287 -0.026 0.000 0.941 21 K CB -0.329 32.155 32.500 -0.027 0.000 0.720 21 K HN 0.215 nan 8.250 nan 0.000 0.449 22 R N 0.642 121.137 120.500 -0.009 0.000 2.088 22 R HA -0.160 4.180 4.340 0.000 0.000 0.232 22 R C 2.529 178.830 176.300 0.002 0.000 1.136 22 R CA 1.693 57.792 56.100 -0.002 0.000 0.926 22 R CB -0.401 29.903 30.300 0.005 0.000 0.837 22 R HN 0.232 nan 8.270 nan 0.000 0.429 23 R N 0.951 121.456 120.500 0.007 0.000 2.191 23 R HA -0.243 4.097 4.340 0.000 0.000 0.248 23 R C 2.305 178.608 176.300 0.005 0.000 1.127 23 R CA 2.172 58.279 56.100 0.012 0.000 0.943 23 R CB -0.726 29.585 30.300 0.019 0.000 0.891 23 R HN 0.279 nan 8.270 nan 0.000 0.439 24 L N 1.127 122.350 121.223 0.000 0.000 1.944 24 L HA -0.263 4.077 4.340 0.000 0.000 0.218 24 L C 2.513 179.381 176.870 -0.003 0.000 1.075 24 L CA 2.377 57.216 54.840 -0.002 0.000 0.767 24 L CB -1.155 40.901 42.059 -0.006 0.000 0.890 24 L HN 0.420 nan 8.230 nan 0.000 0.434 25 R N 0.459 120.955 120.500 -0.005 0.000 2.234 25 R HA -0.274 4.066 4.340 0.000 0.000 0.262 25 R C 1.765 178.061 176.300 -0.006 0.000 1.150 25 R CA 2.734 58.830 56.100 -0.007 0.000 0.981 25 R CB -0.451 29.844 30.300 -0.008 0.000 0.899 25 R HN 0.809 nan 8.270 nan 0.000 0.458 26 N N -1.021 117.677 118.700 -0.004 0.000 2.392 26 N HA -0.050 4.690 4.740 0.000 0.000 0.177 26 N C 1.425 176.934 175.510 -0.001 0.000 1.066 26 N CA -0.222 52.826 53.050 -0.003 0.000 0.895 26 N CB 0.053 38.539 38.487 -0.002 0.000 0.988 26 N HN -0.025 nan 8.380 nan 0.000 0.457 27 K N 2.079 122.479 120.400 0.001 0.000 2.211 27 K HA 0.094 4.414 4.320 0.000 0.000 0.203 27 K C 1.663 178.264 176.600 0.000 0.000 1.050 27 K CA 0.685 56.973 56.287 0.002 0.000 0.945 27 K CB -0.390 32.112 32.500 0.004 0.000 0.732 27 K HN 0.217 nan 8.250 nan 0.000 0.451 28 A N 2.422 125.241 122.820 -0.002 0.000 2.279 28 A HA -0.220 4.100 4.320 0.000 0.000 0.190 28 A C 1.766 179.348 177.584 -0.004 0.000 1.210 28 A CA 2.379 54.414 52.037 -0.003 0.000 0.768 28 A CB -0.918 18.079 19.000 -0.005 0.000 0.887 28 A HN 0.431 nan 8.150 nan 0.000 0.530 29 K N -0.806 119.590 120.400 -0.006 0.000 2.385 29 K HA -0.273 4.047 4.320 0.000 0.000 0.202 29 K C 1.796 178.393 176.600 -0.005 0.000 1.044 29 K CA 1.737 58.020 56.287 -0.007 0.000 0.933 29 K CB -0.248 32.245 32.500 -0.011 0.000 0.744 29 K HN 0.273 nan 8.250 nan 0.000 0.479 30 K N 1.956 122.354 120.400 -0.004 0.000 1.964 30 K HA -0.113 4.207 4.320 0.000 0.000 0.218 30 K C 2.342 178.942 176.600 0.000 0.000 1.043 30 K CA 2.221 58.508 56.287 -0.001 0.000 0.966 30 K CB -0.731 31.770 32.500 0.002 0.000 0.739 30 K HN 0.375 nan 8.250 nan 0.000 0.443 31 S N 0.610 116.310 115.700 0.001 0.000 2.462 31 S HA -0.142 4.328 4.470 0.000 0.000 0.243 31 S C 2.089 176.689 174.600 -0.000 0.000 1.003 31 S CA 1.266 59.467 58.200 0.001 0.000 0.970 31 S CB -0.400 62.800 63.200 0.001 0.000 0.762 31 S HN 0.399 nan 8.310 nan 0.000 0.510 32 A N 3.060 125.880 122.820 -0.001 0.000 1.832 32 A HA 0.060 4.380 4.320 0.000 0.000 0.214 32 A C 2.222 179.805 177.584 -0.002 0.000 1.200 32 A CA 1.426 53.461 52.037 -0.002 0.000 0.610 32 A CB -0.888 18.109 19.000 -0.004 0.000 0.842 32 A HN 0.480 nan 8.150 nan 0.000 0.444 33 I N 0.178 120.747 120.570 -0.002 0.000 2.091 33 I HA -0.386 3.784 4.170 0.000 0.000 0.240 33 I C 2.401 178.518 176.117 0.000 0.000 1.046 33 I CA 2.323 63.622 61.300 -0.001 0.000 1.306 33 I CB -1.180 36.820 38.000 -0.001 0.000 1.018 33 I HN 0.433 nan 8.210 nan 0.000 0.404 34 K N 0.500 120.901 120.400 0.001 0.000 2.015 34 K HA -0.251 4.070 4.320 0.000 0.000 0.220 34 K C 2.014 178.614 176.600 0.001 0.000 1.055 34 K CA 2.805 59.093 56.287 0.001 0.000 0.951 34 K CB -0.843 31.658 32.500 0.002 0.000 0.725 34 K HN 0.534 nan 8.250 nan 0.000 0.449 35 T N 2.012 116.566 114.554 0.000 0.000 2.580 35 T HA -0.187 4.163 4.350 0.000 0.000 0.265 35 T C 1.945 176.645 174.700 0.000 0.000 1.063 35 T CA 1.138 63.238 62.100 0.000 0.000 1.170 35 T CB -0.534 68.334 68.868 -0.000 0.000 0.863 35 T HN -0.054 nan 8.240 nan 0.000 0.418 36 L N 1.749 122.972 121.223 -0.000 0.000 1.978 36 L HA -0.135 4.205 4.340 0.000 0.000 0.218 36 L C 2.984 179.854 176.870 0.000 0.000 1.075 36 L CA 1.797 56.637 54.840 -0.000 0.000 0.767 36 L CB -1.860 40.199 42.059 -0.001 0.000 0.890 36 L HN 0.351 nan 8.230 nan 0.000 0.434 37 S N -0.677 115.024 115.700 0.001 0.000 2.372 37 S HA -0.267 4.203 4.470 0.000 0.000 0.227 37 S C 1.935 176.536 174.600 0.001 0.000 1.044 37 S CA 1.559 59.760 58.200 0.001 0.000 1.050 37 S CB -0.209 62.992 63.200 0.002 0.000 0.901 37 S HN 0.396 nan 8.310 nan 0.000 0.447 38 K N 0.934 121.335 120.400 0.001 0.000 1.985 38 K HA -0.068 4.252 4.320 0.000 0.000 0.210 38 K C 2.298 178.899 176.600 0.001 0.000 1.047 38 K CA 1.133 57.420 56.287 0.001 0.000 0.932 38 K CB -0.268 32.233 32.500 0.001 0.000 0.716 38 K HN 0.176 nan 8.250 nan 0.000 0.439 39 K N 0.331 120.731 120.400 0.001 0.000 2.189 39 K HA -0.240 4.080 4.320 0.000 0.000 0.207 39 K C 1.868 178.469 176.600 0.000 0.000 1.046 39 K CA 1.498 57.785 56.287 0.000 0.000 0.928 39 K CB -0.052 32.448 32.500 -0.000 0.000 0.720 39 K HN 0.207 nan 8.250 nan 0.000 0.458 40 A N 1.178 123.998 122.820 0.000 0.000 1.850 40 A HA -0.071 4.249 4.320 0.000 0.000 0.212 40 A C 2.054 179.639 177.584 0.001 0.000 1.208 40 A CA 1.073 53.111 52.037 0.001 0.000 0.609 40 A CB -0.598 18.402 19.000 0.001 0.000 0.860 40 A HN 0.489 nan 8.150 nan 0.000 0.448 41 I N -0.572 119.998 120.570 0.001 0.000 2.145 41 I HA -0.378 3.792 4.170 0.000 0.000 0.244 41 I C 2.290 178.407 176.117 0.001 0.000 1.075 41 I CA 2.923 64.223 61.300 0.001 0.000 1.332 41 I CB -0.422 37.579 38.000 0.001 0.000 1.033 41 I HN 0.417 nan 8.210 nan 0.000 0.410 42 Q N 1.697 121.498 119.800 0.001 0.000 1.906 42 Q HA -0.265 4.075 4.340 0.000 0.000 0.221 42 Q C 2.039 178.039 176.000 0.001 0.000 1.021 42 Q CA 3.281 59.084 55.803 0.001 0.000 0.880 42 Q CB -1.219 27.520 28.738 0.001 0.000 0.966 42 Q HN 0.720 nan 8.270 nan 0.000 0.418 43 L N 0.196 121.419 121.223 0.001 0.000 2.064 43 L HA -0.304 4.036 4.340 0.000 0.000 0.216 43 L C 2.527 179.397 176.870 0.001 0.000 1.077 43 L CA 1.581 56.421 54.840 0.000 0.000 0.766 43 L CB -1.301 40.758 42.059 0.000 0.000 0.890 43 L HN 0.436 nan 8.230 nan 0.000 0.435 44 A N -0.392 122.428 122.820 0.001 0.000 1.884 44 A HA -0.318 4.002 4.320 0.000 0.000 0.219 44 A C 2.374 179.958 177.584 0.001 0.000 1.197 44 A CA 2.328 54.366 52.037 0.001 0.000 0.637 44 A CB -0.736 18.265 19.000 0.001 0.000 0.827 44 A HN 0.569 nan 8.150 nan 0.000 0.450 45 Q N -0.559 119.241 119.800 0.001 0.000 2.123 45 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 45 Q C 1.870 177.870 176.000 0.001 0.000 0.966 45 Q CA 1.633 57.437 55.803 0.001 0.000 0.845 45 Q CB -0.216 28.523 28.738 0.001 0.000 0.907 45 Q HN 0.793 nan 8.270 nan 0.000 0.439 46 E N -0.598 119.602 120.200 0.001 0.000 2.463 46 E HA -0.100 4.250 4.350 0.000 0.000 0.201 46 E C 0.321 176.921 176.600 0.000 0.000 1.045 46 E CA 0.545 56.946 56.400 0.000 0.000 0.872 46 E CB -0.220 29.481 29.700 0.000 0.000 0.797 46 E HN 0.647 nan 8.360 nan 0.000 0.538 47 G N 1.338 110.138 108.800 0.000 0.000 2.182 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 47 G C 0.447 175.347 174.900 0.000 0.000 1.042 47 G CA 0.473 45.574 45.100 0.000 0.000 0.775 47 G HN 0.060 nan 8.290 nan 0.000 0.501 48 K N -0.394 120.006 120.400 0.000 0.000 2.822 48 K HA 0.785 5.105 4.320 0.000 0.000 0.237 48 K C 1.619 178.220 176.600 0.000 0.000 1.128 48 K CA 0.867 57.155 56.287 0.000 0.000 1.317 48 K CB -0.337 32.163 32.500 0.000 0.000 1.759 48 K HN 1.205 nan 8.250 nan 0.000 0.520 49 A N -0.200 122.620 122.820 0.000 0.000 3.276 49 A HA -0.080 4.240 4.320 0.000 0.000 0.118 49 A C 1.705 179.289 177.584 0.000 0.000 1.367 49 A CA 0.774 52.811 52.037 0.000 0.000 1.698 49 A CB -0.731 18.269 19.000 0.000 0.000 1.577 49 A HN 0.475 nan 8.150 nan 0.000 0.692 50 E N 1.615 121.815 120.200 0.000 0.000 2.038 50 E HA -0.228 4.122 4.350 0.000 0.000 0.195 50 E C 1.331 177.931 176.600 0.000 0.000 1.000 50 E CA 1.816 58.216 56.400 0.000 0.000 0.803 50 E CB -0.652 29.048 29.700 0.000 0.000 0.750 50 E HN 0.765 nan 8.360 nan 0.000 0.448 51 E N 0.593 120.793 120.200 0.000 0.000 2.511 51 E HA 0.076 4.426 4.350 0.000 0.000 0.196 51 E C 1.626 178.226 176.600 0.000 0.000 1.066 51 E CA 0.497 56.897 56.400 -0.000 0.000 0.871 51 E CB 0.303 30.003 29.700 -0.000 0.000 0.863 51 E HN 0.407 nan 8.360 nan 0.000 0.520 52 A N 1.829 124.649 122.820 0.000 0.000 1.862 52 A HA 0.091 4.411 4.320 0.000 0.000 0.211 52 A C 2.200 179.785 177.584 0.000 0.000 1.220 52 A CA 0.252 52.289 52.037 0.000 0.000 0.616 52 A CB -0.472 18.528 19.000 0.000 0.000 0.878 52 A HN 0.202 nan 8.150 nan 0.000 0.453 53 L N -0.171 121.052 121.223 0.000 0.000 2.141 53 L HA -0.142 4.198 4.340 0.000 0.000 0.209 53 L C 2.548 179.418 176.870 0.000 0.000 1.094 53 L CA 1.681 56.521 54.840 0.000 0.000 0.763 53 L CB -0.481 41.578 42.059 0.001 0.000 0.908 53 L HN 0.477 nan 8.230 nan 0.000 0.437 54 K N 0.838 121.238 120.400 0.000 0.000 2.002 54 K HA -0.189 4.131 4.320 0.000 0.000 0.209 54 K C 2.159 178.759 176.600 -0.000 0.000 1.048 54 K CA 1.365 57.652 56.287 -0.000 0.000 0.930 54 K CB 0.074 32.574 32.500 -0.000 0.000 0.714 54 K HN 0.098 nan 8.250 nan 0.000 0.438 55 I N 1.620 122.190 120.570 -0.000 0.000 2.226 55 I HA -0.279 3.891 4.170 0.000 0.000 0.245 55 I C 2.541 178.658 176.117 -0.000 0.000 1.100 55 I CA 1.278 62.578 61.300 -0.000 0.000 1.374 55 I CB -0.936 37.064 38.000 -0.000 0.000 1.057 55 I HN 0.470 nan 8.210 nan 0.000 0.413 56 M N 0.470 120.070 119.600 0.000 0.000 2.106 56 M HA -0.295 4.185 4.480 0.000 0.000 0.259 56 M C 2.480 178.780 176.300 0.000 0.000 1.068 56 M CA 1.853 57.153 55.300 0.000 0.000 1.100 56 M CB -0.164 32.437 32.600 0.001 0.000 1.351 56 M HN 0.057 nan 8.290 nan 0.000 0.404 57 R N 0.563 121.063 120.500 0.000 0.000 2.070 57 R HA -0.242 4.098 4.340 0.000 0.000 0.232 57 R C 2.201 178.501 176.300 -0.001 0.000 1.138 57 R CA 2.374 58.474 56.100 0.000 0.000 0.936 57 R CB -0.359 29.941 30.300 -0.000 0.000 0.839 57 R HN 0.284 nan 8.270 nan 0.000 0.429 58 K N 0.492 120.891 120.400 -0.001 0.000 2.117 58 K HA -0.273 4.047 4.320 0.000 0.000 0.215 58 K C 1.702 178.301 176.600 -0.002 0.000 1.053 58 K CA 2.332 58.618 56.287 -0.002 0.000 0.935 58 K CB -0.775 31.724 32.500 -0.002 0.000 0.719 58 K HN 0.338 nan 8.250 nan 0.000 0.460 59 A N 0.690 123.509 122.820 -0.001 0.000 1.859 59 A HA -0.294 4.026 4.320 0.000 0.000 0.217 59 A C 2.188 179.771 177.584 -0.001 0.000 1.198 59 A CA 2.262 54.299 52.037 -0.001 0.000 0.629 59 A CB -1.069 17.931 19.000 0.000 0.000 0.830 59 A HN 0.678 nan 8.150 nan 0.000 0.446 60 E N -0.554 119.646 120.200 0.000 0.000 2.253 60 E HA -0.242 4.108 4.350 0.000 0.000 0.202 60 E C 2.085 178.684 176.600 -0.001 0.000 1.014 60 E CA 1.423 57.824 56.400 0.001 0.000 0.823 60 E CB -0.118 29.583 29.700 0.001 0.000 0.736 60 E HN 0.629 nan 8.360 nan 0.000 0.478 61 S N -0.347 115.351 115.700 -0.003 0.000 2.317 61 S HA -0.050 4.420 4.470 0.000 0.000 0.212 61 S C 1.970 176.565 174.600 -0.008 0.000 1.030 61 S CA 0.641 58.838 58.200 -0.005 0.000 0.970 61 S CB -0.398 62.799 63.200 -0.005 0.000 0.928 61 S HN 0.367 nan 8.310 nan 0.000 0.451 62 L N 1.249 122.468 121.223 -0.007 0.000 2.064 62 L HA -0.205 4.135 4.340 0.000 0.000 0.216 62 L C 2.296 179.160 176.870 -0.011 0.000 1.077 62 L CA 1.563 56.398 54.840 -0.009 0.000 0.766 62 L CB -0.601 41.454 42.059 -0.007 0.000 0.890 62 L HN 0.456 nan 8.230 nan 0.000 0.435 63 I N -0.221 120.345 120.570 -0.007 0.000 2.040 63 I HA -0.357 3.813 4.170 0.000 0.000 0.224 63 I C 2.007 178.117 176.117 -0.012 0.000 1.038 63 I CA 1.758 63.055 61.300 -0.006 0.000 1.330 63 I CB -0.547 37.454 38.000 0.001 0.000 1.076 63 I HN 0.205 nan 8.210 nan 0.000 0.388 64 D N 0.855 121.251 120.400 -0.007 0.000 2.286 64 D HA -0.234 4.406 4.640 0.000 0.000 0.195 64 D C 2.032 178.316 176.300 -0.026 0.000 1.012 64 D CA 1.215 55.210 54.000 -0.010 0.000 0.901 64 D CB -0.130 40.668 40.800 -0.003 0.000 0.903 64 D HN 0.167 nan 8.370 nan 0.000 0.451 65 K N 0.306 120.691 120.400 -0.025 0.000 1.965 65 K HA -0.108 4.212 4.320 0.000 0.000 0.220 65 K C 2.138 178.707 176.600 -0.052 0.000 1.046 65 K CA 1.365 57.633 56.287 -0.032 0.000 0.974 65 K CB -0.863 31.623 32.500 -0.023 0.000 0.738 65 K HN 0.146 nan 8.250 nan 0.000 0.444 66 A N 1.255 124.046 122.820 -0.049 0.000 1.958 66 A HA -0.249 4.071 4.320 0.000 0.000 0.221 66 A C 2.349 179.859 177.584 -0.123 0.000 1.178 66 A CA 2.887 54.884 52.037 -0.066 0.000 0.642 66 A CB -0.884 18.088 19.000 -0.046 0.000 0.816 66 A HN 0.521 nan 8.150 nan 0.000 0.453 67 A N 0.039 122.781 122.820 -0.131 0.000 1.940 67 A HA -0.294 4.026 4.320 0.000 0.000 0.221 67 A C 2.010 179.291 177.584 -0.505 0.000 1.190 67 A CA 2.226 54.113 52.037 -0.250 0.000 0.647 67 A CB -0.583 18.358 19.000 -0.097 0.000 0.821 67 A HN 0.656 nan 8.150 nan 0.000 0.457 68 K N -0.427 119.812 120.400 -0.268 0.000 2.362 68 K HA 0.065 4.385 4.320 0.000 0.000 0.200 68 K C 1.203 177.665 176.600 -0.230 0.000 1.046 68 K CA 0.443 56.599 56.287 -0.217 0.000 0.952 68 K CB -0.250 32.196 32.500 -0.090 0.000 0.753 68 K HN 0.475 nan 8.250 nan 0.000 0.466 69 G N -0.134 108.528 108.800 -0.231 0.000 2.531 69 G HA2 0.109 4.069 3.960 0.000 0.000 0.313 69 G HA3 0.109 4.069 3.960 0.000 0.000 0.313 69 G C 0.300 175.101 174.900 -0.166 0.000 1.238 69 G CA -0.678 44.335 45.100 -0.145 0.000 0.994 69 G HN -0.012 nan 8.290 nan 0.000 0.493 70 S N -0.559 115.107 115.700 -0.056 0.000 2.555 70 S HA -0.005 4.465 4.470 0.000 0.000 0.230 70 S C 1.673 176.278 174.600 0.009 0.000 0.978 70 S CA 0.769 58.974 58.200 0.007 0.000 0.934 70 S CB -0.226 62.988 63.200 0.024 0.000 0.766 70 S HN 0.626 nan 8.310 nan 0.000 0.533 71 T N 2.456 116.992 114.554 -0.030 0.000 4.169 71 T HA 0.107 4.457 4.350 0.000 0.000 0.413 71 T C 0.663 175.368 174.700 0.009 0.000 1.164 71 T CA -0.513 61.580 62.100 -0.011 0.000 0.996 71 T CB -0.172 68.681 68.868 -0.025 0.000 1.636 71 T HN 0.267 nan 8.240 nan 0.000 0.511 72 L N 1.595 122.823 121.223 0.009 0.000 2.640 72 L HA -0.025 4.315 4.340 0.000 0.000 0.280 72 L C 0.480 177.382 176.870 0.054 0.000 1.229 72 L CA 0.256 55.117 54.840 0.034 0.000 0.919 72 L CB 0.215 42.284 42.059 0.017 0.000 1.168 72 L HN 0.648 nan 8.230 nan 0.000 0.496 73 H N 4.926 123.998 119.070 0.002 0.000 4.528 73 H HA 0.378 4.934 4.556 0.000 0.000 0.354 73 H C 0.117 175.446 175.328 0.002 0.000 1.295 73 H CA -0.066 55.983 56.048 0.002 0.000 0.752 73 H CB 0.601 30.364 29.762 0.002 0.000 1.173 73 H HN 0.532 nan 8.280 nan 0.000 0.650 74 K N 0.088 120.581 120.400 0.154 0.000 2.522 74 K HA -0.270 4.050 4.320 0.000 0.000 0.116 74 K C 1.069 177.705 176.600 0.061 0.000 1.325 74 K CA 1.646 57.914 56.287 -0.032 0.000 0.759 74 K CB -1.327 31.141 32.500 -0.052 0.000 0.481 74 K HN 0.777 nan 8.250 nan 0.000 1.046 75 N N 1.278 119.989 118.700 0.018 0.000 2.515 75 N HA 0.027 4.767 4.740 0.000 0.000 0.185 75 N C 1.647 177.175 175.510 0.030 0.000 1.109 75 N CA 0.683 53.747 53.050 0.023 0.000 0.903 75 N CB -0.067 38.424 38.487 0.007 0.000 0.969 75 N HN 0.535 nan 8.380 nan 0.000 0.450 76 A N 2.073 124.916 122.820 0.038 0.000 1.903 76 A HA -0.184 4.136 4.320 0.000 0.000 0.219 76 A C 2.540 180.146 177.584 0.038 0.000 1.191 76 A CA 2.092 54.152 52.037 0.037 0.000 0.638 76 A CB -0.862 18.168 19.000 0.051 0.000 0.823 76 A HN 0.374 nan 8.150 nan 0.000 0.451 77 A N -0.375 122.476 122.820 0.052 0.000 1.902 77 A HA 0.201 4.521 4.320 0.000 0.000 0.217 77 A C 2.345 179.946 177.584 0.028 0.000 1.181 77 A CA 1.901 53.960 52.037 0.037 0.000 0.623 77 A CB -1.036 17.989 19.000 0.043 0.000 0.818 77 A HN 1.306 nan 8.150 nan 0.000 0.443 78 A N -1.115 121.723 122.820 0.031 0.000 2.277 78 A HA -0.017 4.303 4.320 0.000 0.000 0.208 78 A C 1.969 179.562 177.584 0.016 0.000 1.202 78 A CA 1.344 53.394 52.037 0.022 0.000 0.762 78 A CB -0.517 18.496 19.000 0.022 0.000 0.770 78 A HN 0.595 nan 8.150 nan 0.000 0.487 79 R N -1.279 119.231 120.500 0.016 0.000 2.140 79 R HA 0.053 4.393 4.340 0.000 0.000 0.200 79 R C 1.949 178.255 176.300 0.010 0.000 1.069 79 R CA -0.060 56.047 56.100 0.012 0.000 1.088 79 R CB -0.089 30.218 30.300 0.012 0.000 1.012 79 R HN 0.324 nan 8.270 nan 0.000 0.500 80 R N 1.706 122.212 120.500 0.011 0.000 2.103 80 R HA -0.143 4.197 4.340 0.000 0.000 0.242 80 R C 1.957 178.261 176.300 0.007 0.000 1.142 80 R CA 1.577 57.682 56.100 0.008 0.000 0.960 80 R CB -0.540 29.765 30.300 0.008 0.000 0.858 80 R HN 0.320 nan 8.270 nan 0.000 0.439 81 K N 0.970 121.375 120.400 0.008 0.000 1.977 81 K HA -0.134 4.186 4.320 0.000 0.000 0.218 81 K C 2.299 178.902 176.600 0.006 0.000 1.051 81 K CA 2.201 58.492 56.287 0.007 0.000 0.953 81 K CB -0.432 32.073 32.500 0.008 0.000 0.727 81 K HN 0.199 nan 8.250 nan 0.000 0.445 82 S N 1.403 117.107 115.700 0.006 0.000 2.387 82 S HA -0.199 4.271 4.470 0.000 0.000 0.230 82 S C 2.032 176.634 174.600 0.005 0.000 1.035 82 S CA 1.373 59.577 58.200 0.005 0.000 1.014 82 S CB -0.355 62.848 63.200 0.006 0.000 0.836 82 S HN 0.255 nan 8.310 nan 0.000 0.466 83 R N 0.050 120.553 120.500 0.005 0.000 2.153 83 R HA 0.208 4.548 4.340 0.000 0.000 0.218 83 R C 2.227 178.529 176.300 0.004 0.000 1.072 83 R CA 0.369 56.471 56.100 0.004 0.000 0.990 83 R CB -0.231 30.072 30.300 0.005 0.000 0.889 83 R HN 0.329 nan 8.270 nan 0.000 0.452 84 L N 1.067 122.293 121.223 0.004 0.000 1.925 84 L HA -0.166 4.174 4.340 0.000 0.000 0.214 84 L C 2.282 179.154 176.870 0.003 0.000 1.091 84 L CA 1.881 56.723 54.840 0.003 0.000 0.768 84 L CB -0.808 41.253 42.059 0.003 0.000 0.887 84 L HN 0.217 nan 8.230 nan 0.000 0.433 85 M N -0.571 119.031 119.600 0.003 0.000 2.086 85 M HA -0.229 4.251 4.480 0.000 0.000 0.261 85 M C 2.225 178.526 176.300 0.002 0.000 1.067 85 M CA 2.003 57.304 55.300 0.002 0.000 1.116 85 M CB -1.220 31.381 32.600 0.002 0.000 1.348 85 M HN 0.265 nan 8.290 nan 0.000 0.407 86 R N 1.217 121.719 120.500 0.003 0.000 2.154 86 R HA -0.222 4.118 4.340 0.000 0.000 0.248 86 R C 1.989 178.290 176.300 0.002 0.000 1.155 86 R CA 2.218 58.319 56.100 0.002 0.000 0.979 86 R CB -0.244 30.058 30.300 0.003 0.000 0.869 86 R HN 0.315 nan 8.270 nan 0.000 0.452 87 K N 0.222 120.624 120.400 0.002 0.000 2.067 87 K HA 0.028 4.348 4.320 0.000 0.000 0.203 87 K C 1.953 178.554 176.600 0.002 0.000 1.048 87 K CA 1.195 57.483 56.287 0.002 0.000 0.954 87 K CB -0.292 32.209 32.500 0.002 0.000 0.737 87 K HN 0.047 nan 8.250 nan 0.000 0.444 88 V N 1.486 121.401 119.914 0.002 0.000 2.231 88 V HA -0.345 3.775 4.120 0.000 0.000 0.250 88 V C 2.564 178.659 176.094 0.001 0.000 1.058 88 V CA 2.481 64.782 62.300 0.001 0.000 1.022 88 V CB -0.517 31.307 31.823 0.001 0.000 0.640 88 V HN 0.417 nan 8.190 nan 0.000 0.445 89 R N -0.309 120.192 120.500 0.001 0.000 2.091 89 R HA -0.192 4.148 4.340 0.000 0.000 0.238 89 R C 1.989 178.289 176.300 0.001 0.000 1.136 89 R CA 1.729 57.830 56.100 0.001 0.000 0.959 89 R CB -0.181 30.120 30.300 0.001 0.000 0.856 89 R HN 0.609 nan 8.270 nan 0.000 0.437 90 Q N -0.115 119.686 119.800 0.001 0.000 2.291 90 Q HA 0.071 4.411 4.340 0.000 0.000 0.211 90 Q C 0.665 176.666 176.000 0.001 0.000 0.925 90 Q CA 0.142 55.945 55.803 0.001 0.000 0.949 90 Q CB 0.514 29.253 28.738 0.001 0.000 1.015 90 Q HN 0.420 nan 8.270 nan 0.000 0.477 91 L N -1.640 119.584 121.223 0.001 0.000 3.467 91 L HA 0.161 4.501 4.340 0.000 0.000 0.315 91 L C 0.905 177.775 176.870 0.001 0.000 1.184 91 L CA 0.126 54.967 54.840 0.001 0.000 1.124 91 L CB 0.661 42.720 42.059 0.001 0.000 1.585 91 L HN 0.169 nan 8.230 nan 0.000 0.617 92 L N 1.128 122.351 121.223 0.001 0.000 2.910 92 L HA 0.166 4.506 4.340 0.000 0.000 0.252 92 L C 1.337 178.207 176.870 0.001 0.000 1.195 92 L CA 0.227 55.068 54.840 0.001 0.000 1.003 92 L CB 0.452 42.511 42.059 0.001 0.000 1.328 92 L HN 0.217 nan 8.230 nan 0.000 0.540 93 E N 0.477 120.677 120.200 0.001 0.000 2.558 93 E HA 0.110 4.460 4.350 0.000 0.000 0.205 93 E C 0.350 176.950 176.600 0.001 0.000 1.006 93 E CA -0.134 56.266 56.400 0.001 0.000 0.961 93 E CB 0.723 30.424 29.700 0.001 0.000 1.044 93 E HN 0.147 nan 8.360 nan 0.000 0.465 94 A N 1.205 124.025 122.820 0.001 0.000 3.260 94 A HA 0.632 4.952 4.320 0.000 0.000 0.268 94 A C 0.813 178.397 177.584 0.001 0.000 1.491 94 A CA 0.150 52.187 52.037 0.001 0.000 1.181 94 A CB -0.817 18.183 19.000 0.001 0.000 1.137 94 A HN 0.804 nan 8.150 nan 0.000 0.642 95 A N -1.316 121.504 122.820 0.001 0.000 2.917 95 A HA 0.054 4.374 4.320 0.000 0.000 0.286 95 A C 1.207 178.791 177.584 0.000 0.000 1.435 95 A CA 1.336 53.373 52.037 0.000 0.000 0.737 95 A CB -1.447 17.553 19.000 0.000 0.000 1.049 95 A HN 1.888 nan 8.150 nan 0.000 0.483 96 G N -1.111 107.689 108.800 0.001 0.000 2.645 96 G HA2 0.699 4.659 3.960 0.000 0.000 0.210 96 G HA3 0.699 4.659 3.960 0.000 0.000 0.210 96 G C 0.908 175.808 174.900 0.001 0.000 1.304 96 G CA 1.652 46.752 45.100 0.000 0.000 0.556 96 G HN 2.538 nan 8.290 nan 0.000 1.003 97 A N 0.799 123.619 122.820 0.001 0.000 1.935 97 A HA 0.062 4.382 4.320 0.000 0.000 0.488 97 A C -1.642 175.942 177.584 0.001 0.000 0.501 97 A CA 0.403 52.441 52.037 0.001 0.000 0.379 97 A CB -1.231 17.769 19.000 0.001 0.000 2.852 97 A HN 0.495 nan 8.150 nan 0.000 0.390 98 P HA 0.028 nan 4.420 nan 0.000 0.219 98 P C 0.829 178.129 177.300 0.001 0.000 1.501 98 P CA 0.316 63.417 63.100 0.001 0.000 1.124 98 P CB -0.137 31.564 31.700 0.001 0.000 1.848 99 L N 0.778 122.001 121.223 0.000 0.000 2.740 99 L HA -0.071 4.269 4.340 0.000 0.000 0.242 99 L C 0.505 177.375 176.870 0.000 0.000 1.175 99 L CA 0.778 55.618 54.840 0.000 0.000 0.859 99 L CB -0.184 41.876 42.059 0.000 0.000 0.992 99 L HN 0.183 nan 8.230 nan 0.000 0.454 100 I N -0.964 119.607 120.570 0.000 0.000 2.448 100 I HA 0.220 4.390 4.170 0.000 0.000 0.281 100 I C 0.798 176.915 176.117 0.000 0.000 1.027 100 I CA -0.216 61.085 61.300 0.000 0.000 1.111 100 I CB 1.396 39.396 38.000 0.000 0.000 1.236 100 I HN -0.213 nan 8.210 nan 0.000 0.452 101 G N 4.831 113.631 108.800 0.000 0.000 2.734 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.287 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.287 101 G C 0.604 175.504 174.900 0.001 0.000 0.728 101 G CA 0.134 45.234 45.100 0.001 0.000 1.999 101 G HN 0.757 nan 8.290 nan 0.000 0.535 102 G N 1.384 110.185 108.800 0.001 0.000 2.829 102 G HA2 0.440 4.400 3.960 0.000 0.000 0.173 102 G HA3 0.440 4.400 3.960 0.000 0.000 0.173 102 G C 1.553 176.453 174.900 0.001 0.000 1.476 102 G CA 0.308 45.408 45.100 0.001 0.000 1.072 102 G HN 0.593 nan 8.290 nan 0.000 0.577 103 G N -0.167 108.633 108.800 0.001 0.000 2.624 103 G HA2 -0.203 3.757 3.960 0.000 0.000 0.221 103 G HA3 -0.203 3.757 3.960 0.000 0.000 0.221 103 G C 1.027 175.928 174.900 0.001 0.000 1.169 103 G CA 1.020 46.121 45.100 0.001 0.000 0.771 103 G HN 0.534 nan 8.290 nan 0.000 0.598 104 L N 1.434 122.658 121.223 0.001 0.000 2.452 104 L HA 0.419 4.759 4.340 0.000 0.000 0.267 104 L C 0.253 177.124 176.870 0.001 0.000 1.188 104 L CA -0.483 54.358 54.840 0.002 0.000 0.821 104 L CB 0.999 43.059 42.059 0.002 0.000 1.102 104 L HN 0.227 nan 8.230 nan 0.000 0.470 105 S N 3.781 119.482 115.700 0.002 0.000 2.452 105 S HA 0.650 5.120 4.470 0.000 0.000 0.284 105 S C 0.376 174.977 174.600 0.001 0.000 1.171 105 S CA -0.550 57.650 58.200 0.001 0.000 1.064 105 S CB 1.277 64.478 63.200 0.002 0.000 0.967 105 S HN 1.017 nan 8.310 nan 0.000 0.484 106 A N 0.000 122.821 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486