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 3f51_1_F DATA FIRST_RESID 21 DATA SEQUENCE PEPLLREALG AALRSFRADK GVTLRELAEA SRVSPGYLSE LERGRKEVSS DATA SEQUENCE ELLASVCHAL GASVADVLIE AAGSMALQAA QEDLARVLEW SHP 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.293 177.300 -0.012 0.000 1.155 21 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 21 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 22 E N 2.803 122.995 120.200 -0.012 0.000 2.829 22 E HA 0.109 4.459 4.350 0.000 0.000 0.264 22 E C -1.691 174.900 176.600 -0.015 0.000 0.922 22 E CA -0.423 55.969 56.400 -0.014 0.000 0.960 22 E CB 0.449 30.141 29.700 -0.013 0.000 0.918 22 E HN 0.365 nan 8.360 nan 0.000 0.497 23 P HA -0.043 nan 4.420 nan 0.000 0.266 23 P C -0.615 176.672 177.300 -0.022 0.000 1.195 23 P CA 0.247 63.335 63.100 -0.020 0.000 0.768 23 P CB 0.391 32.077 31.700 -0.023 0.000 0.838 24 L N 2.703 123.912 121.223 -0.023 0.000 2.467 24 L HA -0.013 4.327 4.340 0.000 0.000 0.270 24 L C 1.972 178.825 176.870 -0.029 0.000 1.205 24 L CA -0.473 54.352 54.840 -0.024 0.000 0.828 24 L CB -0.024 42.021 42.059 -0.024 0.000 1.101 24 L HN 0.379 nan 8.230 nan 0.000 0.479 25 L N 3.155 124.362 121.223 -0.027 0.000 1.990 25 L HA -0.249 4.091 4.340 0.000 0.000 0.213 25 L C 2.827 179.673 176.870 -0.039 0.000 1.072 25 L CA 2.132 56.953 54.840 -0.031 0.000 0.755 25 L CB -0.677 41.367 42.059 -0.025 0.000 0.889 25 L HN 0.779 nan 8.230 nan 0.000 0.432 26 R N -0.610 119.868 120.500 -0.037 0.000 2.139 26 R HA -0.206 4.134 4.340 0.000 0.000 0.243 26 R C 1.870 178.137 176.300 -0.054 0.000 1.145 26 R CA 1.948 58.021 56.100 -0.045 0.000 0.976 26 R CB -0.976 29.299 30.300 -0.042 0.000 0.866 26 R HN 0.548 nan 8.270 nan 0.000 0.449 27 E N 0.939 121.110 120.200 -0.048 0.000 2.072 27 E HA -0.090 4.260 4.350 0.000 0.000 0.190 27 E C 2.202 178.769 176.600 -0.056 0.000 0.982 27 E CA 1.085 57.455 56.400 -0.050 0.000 0.803 27 E CB -0.082 29.594 29.700 -0.040 0.000 0.755 27 E HN 0.548 nan 8.360 nan 0.000 0.453 28 A N 1.107 123.893 122.820 -0.056 0.000 1.897 28 A HA -0.087 4.233 4.320 0.000 0.000 0.215 28 A C 2.173 179.703 177.584 -0.091 0.000 1.181 28 A CA 0.783 52.781 52.037 -0.065 0.000 0.620 28 A CB -0.500 18.467 19.000 -0.054 0.000 0.821 28 A HN 0.102 nan 8.150 nan 0.000 0.443 29 L N -0.624 120.548 121.223 -0.086 0.000 2.046 29 L HA -0.115 4.225 4.340 0.000 0.000 0.208 29 L C 2.849 179.650 176.870 -0.116 0.000 1.077 29 L CA 1.072 55.849 54.840 -0.105 0.000 0.747 29 L CB -0.864 41.148 42.059 -0.078 0.000 0.896 29 L HN 0.489 nan 8.230 nan 0.000 0.432 30 G N -0.239 108.506 108.800 -0.092 0.000 2.446 30 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 30 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 30 G C 1.755 176.600 174.900 -0.092 0.000 1.168 30 G CA 0.880 45.929 45.100 -0.086 0.000 0.771 30 G HN 0.472 nan 8.290 nan 0.000 0.551 31 A N 0.985 123.750 122.820 -0.092 0.000 1.933 31 A HA 0.302 4.622 4.320 0.000 0.000 0.218 31 A C 2.791 180.293 177.584 -0.136 0.000 1.175 31 A CA 2.166 54.149 52.037 -0.090 0.000 0.628 31 A CB -0.672 18.285 19.000 -0.072 0.000 0.814 31 A HN 0.794 nan 8.150 nan 0.000 0.444 32 A N -0.172 122.524 122.820 -0.205 0.000 1.902 32 A HA -0.016 4.304 4.320 0.000 0.000 0.217 32 A C 2.166 179.452 177.584 -0.496 0.000 1.181 32 A CA 1.435 53.231 52.037 -0.401 0.000 0.623 32 A CB -0.558 18.175 19.000 -0.445 0.000 0.818 32 A HN 0.468 nan 8.150 nan 0.000 0.443 33 L N -1.163 119.891 121.223 -0.282 0.000 2.017 33 L HA -0.173 4.167 4.340 0.000 0.000 0.208 33 L C 2.821 179.666 176.870 -0.041 0.000 1.073 33 L CA 1.730 56.488 54.840 -0.137 0.000 0.745 33 L CB -0.525 41.494 42.059 -0.067 0.000 0.894 33 L HN 0.433 nan 8.230 nan 0.000 0.432 34 R N -0.347 120.123 120.500 -0.050 0.000 2.105 34 R HA -0.209 4.131 4.340 0.000 0.000 0.239 34 R C 2.536 178.850 176.300 0.023 0.000 1.135 34 R CA 1.918 58.013 56.100 -0.009 0.000 0.967 34 R CB -0.230 30.056 30.300 -0.024 0.000 0.861 34 R HN 0.245 nan 8.270 nan 0.000 0.442 35 S N -0.327 115.374 115.700 0.001 0.000 2.368 35 S HA -0.068 4.402 4.470 0.000 0.000 0.224 35 S C 1.817 176.555 174.600 0.229 0.000 1.029 35 S CA 0.871 59.112 58.200 0.068 0.000 0.988 35 S CB -0.293 62.918 63.200 0.018 0.000 0.838 35 S HN 0.455 nan 8.310 nan 0.000 0.462 36 F N 1.240 121.192 119.950 0.003 0.000 2.171 36 F HA -0.071 4.456 4.527 0.000 0.000 0.300 36 F C 2.899 178.704 175.800 0.007 0.000 1.090 36 F CA 0.789 58.793 58.000 0.006 0.000 1.293 36 F CB -0.139 38.865 39.000 0.008 0.000 1.013 36 F HN 0.170 nan 8.300 nan 0.000 0.486 37 R N 0.338 120.961 120.500 0.206 0.000 2.073 37 R HA -0.172 4.168 4.340 0.000 0.000 0.234 37 R C 2.428 178.776 176.300 0.080 0.000 1.134 37 R CA 1.325 57.492 56.100 0.112 0.000 0.952 37 R CB -0.614 29.732 30.300 0.075 0.000 0.850 37 R HN 0.236 nan 8.270 nan 0.000 0.433 38 A N 1.270 124.137 122.820 0.078 0.000 1.898 38 A HA -0.167 4.153 4.320 0.000 0.000 0.216 38 A C 1.557 179.172 177.584 0.051 0.000 1.181 38 A CA 1.662 53.731 52.037 0.054 0.000 0.620 38 A CB -0.357 18.671 19.000 0.048 0.000 0.819 38 A HN 0.212 nan 8.150 nan 0.000 0.442 39 D N -0.095 120.347 120.400 0.070 0.000 2.182 39 D HA -0.118 4.522 4.640 0.000 0.000 0.201 39 D C 1.534 177.840 176.300 0.011 0.000 0.986 39 D CA 1.412 55.437 54.000 0.042 0.000 0.847 39 D CB -0.148 40.680 40.800 0.047 0.000 0.942 39 D HN 0.554 nan 8.370 nan 0.000 0.467 40 K N -0.941 119.468 120.400 0.015 0.000 2.358 40 K HA 0.281 4.601 4.320 0.000 0.000 0.197 40 K C 0.972 177.578 176.600 0.010 0.000 1.025 40 K CA 0.383 56.669 56.287 -0.001 0.000 1.104 40 K CB 1.133 33.628 32.500 -0.009 0.000 0.855 40 K HN 0.049 nan 8.250 nan 0.000 0.531 41 G N 1.683 110.495 108.800 0.020 0.000 2.198 41 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 41 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 41 G C -0.113 174.799 174.900 0.020 0.000 1.042 41 G CA -0.073 45.038 45.100 0.018 0.000 0.791 41 G HN 0.119 nan 8.290 nan 0.000 0.502 42 V N 1.566 121.497 119.914 0.028 0.000 2.407 42 V HA 0.639 4.759 4.120 0.000 0.000 0.278 42 V C 1.237 177.349 176.094 0.030 0.000 1.037 42 V CA 0.039 62.356 62.300 0.029 0.000 0.900 42 V CB 1.401 33.246 31.823 0.037 0.000 0.983 42 V HN 0.733 nan 8.190 nan 0.000 0.459 43 T N 2.479 117.048 114.554 0.025 0.000 2.828 43 T HA 0.240 4.590 4.350 0.000 0.000 0.290 43 T C 1.063 175.779 174.700 0.026 0.000 1.019 43 T CA -0.368 61.746 62.100 0.023 0.000 1.031 43 T CB 0.913 69.793 68.868 0.019 0.000 1.001 43 T HN 0.357 nan 8.240 nan 0.000 0.531 44 L N 1.011 122.248 121.223 0.024 0.000 2.042 44 L HA -0.023 4.317 4.340 0.000 0.000 0.210 44 L C 2.894 179.781 176.870 0.028 0.000 1.076 44 L CA 1.620 56.475 54.840 0.026 0.000 0.749 44 L CB -0.555 41.516 42.059 0.020 0.000 0.893 44 L HN 0.641 nan 8.230 nan 0.000 0.432 45 R N -0.423 120.092 120.500 0.024 0.000 2.092 45 R HA -0.129 4.211 4.340 0.000 0.000 0.231 45 R C 2.093 178.407 176.300 0.024 0.000 1.119 45 R CA 1.541 57.656 56.100 0.024 0.000 0.970 45 R CB -0.482 29.830 30.300 0.019 0.000 0.864 45 R HN 0.556 nan 8.270 nan 0.000 0.440 46 E N 0.825 121.039 120.200 0.024 0.000 2.051 46 E HA -0.189 4.161 4.350 0.000 0.000 0.192 46 E C 1.971 178.588 176.600 0.029 0.000 0.991 46 E CA 0.950 57.364 56.400 0.024 0.000 0.799 46 E CB -0.140 29.573 29.700 0.022 0.000 0.748 46 E HN 0.036 nan 8.360 nan 0.000 0.449 47 L N 0.843 122.086 121.223 0.034 0.000 2.046 47 L HA -0.099 4.241 4.340 0.000 0.000 0.208 47 L C 2.154 179.049 176.870 0.041 0.000 1.077 47 L CA 1.914 56.778 54.840 0.040 0.000 0.747 47 L CB -0.578 41.508 42.059 0.046 0.000 0.896 47 L HN 0.048 nan 8.230 nan 0.000 0.432 48 A N -1.134 121.711 122.820 0.042 0.000 1.898 48 A HA -0.194 4.126 4.320 0.000 0.000 0.216 48 A C 2.299 179.903 177.584 0.033 0.000 1.181 48 A CA 1.566 53.631 52.037 0.047 0.000 0.620 48 A CB -0.635 18.395 19.000 0.051 0.000 0.819 48 A HN 0.518 nan 8.150 nan 0.000 0.442 49 E N 0.238 120.454 120.200 0.027 0.000 2.031 49 E HA -0.176 4.174 4.350 0.000 0.000 0.193 49 E C 2.271 178.882 176.600 0.019 0.000 0.994 49 E CA 1.340 57.752 56.400 0.019 0.000 0.800 49 E CB -0.341 29.369 29.700 0.017 0.000 0.752 49 E HN 0.474 nan 8.360 nan 0.000 0.447 50 A N 0.238 123.072 122.820 0.024 0.000 2.024 50 A HA -0.109 4.211 4.320 0.000 0.000 0.220 50 A C 2.314 179.914 177.584 0.026 0.000 1.164 50 A CA 1.761 53.814 52.037 0.026 0.000 0.643 50 A CB -0.249 18.770 19.000 0.031 0.000 0.806 50 A HN 0.197 nan 8.150 nan 0.000 0.451 51 S N -1.354 114.362 115.700 0.027 0.000 2.548 51 S HA 0.119 4.589 4.470 0.000 0.000 0.215 51 S C 0.261 174.865 174.600 0.007 0.000 0.976 51 S CA -0.139 58.075 58.200 0.024 0.000 0.908 51 S CB 0.106 63.328 63.200 0.037 0.000 0.781 51 S HN 0.493 nan 8.310 nan 0.000 0.519 52 R N 0.469 120.971 120.500 0.003 0.000 3.423 52 R HA -0.114 4.226 4.340 0.000 0.000 0.271 52 R C -0.508 175.770 176.300 -0.037 0.000 1.093 52 R CA 0.682 56.774 56.100 -0.013 0.000 0.730 52 R CB -2.999 27.291 30.300 -0.017 0.000 1.190 52 R HN 0.463 nan 8.270 nan 0.000 0.437 53 V N -3.310 116.592 119.914 -0.021 0.000 3.040 53 V HA 0.825 4.945 4.120 0.000 0.000 0.312 53 V C 0.748 176.855 176.094 0.020 0.000 1.115 53 V CA -0.541 61.734 62.300 -0.042 0.000 0.998 53 V CB 2.473 34.272 31.823 -0.040 0.000 1.042 53 V HN 0.332 nan 8.190 nan 0.000 0.433 54 S N 1.371 117.094 115.700 0.037 0.000 2.585 54 S HA 0.415 4.885 4.470 0.000 0.000 0.273 54 S C -1.674 172.984 174.600 0.096 0.000 1.339 54 S CA -0.456 57.781 58.200 0.061 0.000 1.028 54 S CB 0.799 64.038 63.200 0.065 0.000 0.906 54 S HN 0.731 nan 8.310 nan 0.000 0.528 55 P HA 0.012 nan 4.420 nan 0.000 0.216 55 P C 1.720 179.055 177.300 0.059 0.000 1.150 55 P CA 1.577 64.711 63.100 0.057 0.000 0.837 55 P CB -0.478 31.244 31.700 0.037 0.000 0.786 56 G N -1.295 107.543 108.800 0.063 0.000 2.418 56 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 56 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 56 G C 1.593 176.532 174.900 0.065 0.000 1.158 56 G CA 0.599 45.730 45.100 0.053 0.000 0.771 56 G HN 0.232 nan 8.290 nan 0.000 0.545 57 Y N 0.490 120.788 120.300 -0.002 0.000 2.163 57 Y HA -0.041 4.509 4.550 0.000 0.000 0.288 57 Y C 2.520 178.417 175.900 -0.006 0.000 1.136 57 Y CA 1.420 59.518 58.100 -0.004 0.000 1.147 57 Y CB -0.292 38.166 38.460 -0.004 0.000 0.987 57 Y HN 0.129 nan 8.280 nan 0.000 0.509 58 L N 0.273 121.573 121.223 0.128 0.000 2.079 58 L HA -0.217 4.123 4.340 0.000 0.000 0.210 58 L C 2.663 179.503 176.870 -0.049 0.000 1.081 58 L CA 2.316 57.180 54.840 0.040 0.000 0.752 58 L CB -1.219 40.888 42.059 0.079 0.000 0.896 58 L HN 0.470 nan 8.230 nan 0.000 0.433 59 S N -1.607 114.070 115.700 -0.038 0.000 2.383 59 S HA -0.161 4.309 4.470 0.000 0.000 0.227 59 S C 1.759 176.303 174.600 -0.093 0.000 1.026 59 S CA 0.965 59.134 58.200 -0.050 0.000 0.981 59 S CB -0.652 62.532 63.200 -0.026 0.000 0.818 59 S HN 0.554 nan 8.310 nan 0.000 0.472 60 E N 1.395 121.509 120.200 -0.143 0.000 2.085 60 E HA -0.078 4.272 4.350 0.000 0.000 0.194 60 E C 2.112 178.582 176.600 -0.217 0.000 0.994 60 E CA 0.993 57.282 56.400 -0.184 0.000 0.801 60 E CB -0.478 29.073 29.700 -0.249 0.000 0.743 60 E HN 0.525 nan 8.360 nan 0.000 0.453 61 L N 1.122 122.172 121.223 -0.289 0.000 2.017 61 L HA -0.196 4.144 4.340 0.000 0.000 0.208 61 L C 2.291 179.084 176.870 -0.129 0.000 1.073 61 L CA 1.384 56.087 54.840 -0.229 0.000 0.745 61 L CB -0.108 41.819 42.059 -0.220 0.000 0.894 61 L HN 0.090 nan 8.230 nan 0.000 0.432 62 E N -0.312 119.828 120.200 -0.100 0.000 2.204 62 E HA -0.235 4.115 4.350 0.000 0.000 0.195 62 E C 1.712 178.272 176.600 -0.067 0.000 0.990 62 E CA 1.032 57.389 56.400 -0.071 0.000 0.821 62 E CB 0.039 29.709 29.700 -0.049 0.000 0.750 62 E HN 0.570 nan 8.360 nan 0.000 0.477 63 R N -0.423 120.034 120.500 -0.073 0.000 2.334 63 R HA 0.183 4.523 4.340 0.000 0.000 0.220 63 R C 0.899 177.161 176.300 -0.063 0.000 0.917 63 R CA 0.599 56.663 56.100 -0.060 0.000 1.073 63 R CB 0.169 30.438 30.300 -0.051 0.000 1.056 63 R HN 0.065 nan 8.270 nan 0.000 0.506 64 G N -0.252 108.504 108.800 -0.075 0.000 2.149 64 G HA2 -0.355 3.605 3.960 0.000 0.000 0.235 64 G HA3 -0.355 3.605 3.960 0.000 0.000 0.235 64 G C 0.715 175.574 174.900 -0.068 0.000 1.018 64 G CA 0.284 45.344 45.100 -0.067 0.000 0.728 64 G HN 0.629 nan 8.290 nan 0.000 0.508 65 R N -0.950 119.497 120.500 -0.088 0.000 2.334 65 R HA 0.483 4.823 4.340 0.000 0.000 0.212 65 R C 0.841 177.084 176.300 -0.094 0.000 0.897 65 R CA 1.352 57.403 56.100 -0.082 0.000 1.056 65 R CB 0.142 30.393 30.300 -0.082 0.000 1.046 65 R HN 0.343 nan 8.270 nan 0.000 0.513 66 K N 1.572 121.899 120.400 -0.121 0.000 2.397 66 K HA 0.355 4.675 4.320 0.000 0.000 0.253 66 K C -1.107 175.453 176.600 -0.067 0.000 0.932 66 K CA -0.853 55.364 56.287 -0.118 0.000 0.795 66 K CB 1.975 34.320 32.500 -0.257 0.000 1.159 66 K HN 0.215 nan 8.250 nan 0.000 0.424 67 E N 1.370 121.554 120.200 -0.026 0.000 2.354 67 E HA 0.166 4.516 4.350 0.000 0.000 0.269 67 E C -0.517 176.092 176.600 0.016 0.000 1.036 67 E CA -0.383 56.012 56.400 -0.008 0.000 0.876 67 E CB 1.907 31.608 29.700 0.002 0.000 1.009 67 E HN 0.190 nan 8.360 nan 0.000 0.416 68 V N 2.113 122.036 119.914 0.015 0.000 2.680 68 V HA 0.264 4.384 4.120 0.000 0.000 0.309 68 V C -0.011 176.101 176.094 0.030 0.000 1.052 68 V CA -0.552 61.775 62.300 0.044 0.000 0.908 68 V CB 2.012 33.856 31.823 0.036 0.000 1.001 68 V HN 0.822 nan 8.190 nan 0.000 0.431 69 S N 4.417 120.139 115.700 0.037 0.000 2.579 69 S HA 0.135 4.605 4.470 0.000 0.000 0.275 69 S C 1.199 175.803 174.600 0.008 0.000 1.345 69 S CA 0.411 58.623 58.200 0.019 0.000 1.031 69 S CB 1.280 64.490 63.200 0.017 0.000 0.892 69 S HN 0.887 nan 8.310 nan 0.000 0.529 70 S N 1.954 117.655 115.700 0.002 0.000 2.400 70 S HA -0.122 4.348 4.470 0.000 0.000 0.232 70 S C 1.677 176.270 174.600 -0.011 0.000 1.025 70 S CA 1.720 59.917 58.200 -0.005 0.000 0.993 70 S CB -0.545 62.655 63.200 0.002 0.000 0.808 70 S HN 0.856 nan 8.310 nan 0.000 0.478 71 E N 1.028 121.226 120.200 -0.003 0.000 2.047 71 E HA -0.043 4.307 4.350 0.000 0.000 0.191 71 E C 1.996 178.587 176.600 -0.015 0.000 0.987 71 E CA 0.533 56.931 56.400 -0.003 0.000 0.799 71 E CB -0.321 29.381 29.700 0.004 0.000 0.752 71 E HN 0.254 nan 8.360 nan 0.000 0.449 72 L N 0.500 121.719 121.223 -0.007 0.000 2.093 72 L HA -0.051 4.289 4.340 0.000 0.000 0.208 72 L C 1.999 178.857 176.870 -0.020 0.000 1.085 72 L CA 1.259 56.097 54.840 -0.003 0.000 0.755 72 L CB -0.588 41.488 42.059 0.027 0.000 0.904 72 L HN 0.199 nan 8.230 nan 0.000 0.435 73 L N 0.041 121.247 121.223 -0.027 0.000 2.042 73 L HA -0.127 4.213 4.340 0.000 0.000 0.210 73 L C 2.467 179.257 176.870 -0.134 0.000 1.076 73 L CA 2.194 57.002 54.840 -0.053 0.000 0.749 73 L CB -1.135 40.898 42.059 -0.042 0.000 0.893 73 L HN 0.274 nan 8.230 nan 0.000 0.432 74 A N -1.676 121.038 122.820 -0.176 0.000 1.930 74 A HA -0.143 4.177 4.320 0.000 0.000 0.217 74 A C 2.361 179.653 177.584 -0.487 0.000 1.175 74 A CA 1.791 53.575 52.037 -0.423 0.000 0.627 74 A CB -0.825 18.050 19.000 -0.207 0.000 0.815 74 A HN 0.536 nan 8.150 nan 0.000 0.443 75 S N -0.397 115.205 115.700 -0.162 0.000 2.368 75 S HA -0.106 4.364 4.470 0.000 0.000 0.224 75 S C 1.886 176.464 174.600 -0.037 0.000 1.029 75 S CA 1.374 59.546 58.200 -0.046 0.000 0.988 75 S CB -0.387 62.812 63.200 -0.001 0.000 0.838 75 S HN 0.348 nan 8.310 nan 0.000 0.462 76 V N 1.140 121.025 119.914 -0.048 0.000 2.307 76 V HA -0.211 3.909 4.120 0.000 0.000 0.245 76 V C 2.475 178.568 176.094 -0.002 0.000 1.045 76 V CA 1.466 63.762 62.300 -0.006 0.000 1.024 76 V CB -0.931 30.897 31.823 0.008 0.000 0.651 76 V HN 0.572 nan 8.190 nan 0.000 0.449 77 C N -0.316 118.942 119.300 -0.070 0.000 2.429 77 C HA -0.149 4.311 4.460 0.000 0.000 0.277 77 C C 2.685 177.731 174.990 0.093 0.000 1.262 77 C CA 0.773 59.788 59.018 -0.005 0.000 1.733 77 C CB -1.373 26.330 27.740 -0.062 0.000 2.010 77 C HN 0.637 nan 8.230 nan 0.000 0.483 78 H N 1.032 120.131 119.070 0.049 0.000 2.389 78 H HA 0.016 4.572 4.556 0.000 0.000 0.299 78 H C 2.420 177.766 175.328 0.031 0.000 1.081 78 H CA 1.665 57.734 56.048 0.035 0.000 1.345 78 H CB -0.935 28.843 29.762 0.026 0.000 1.393 78 H HN 0.496 nan 8.280 nan 0.000 0.520 79 A N 0.633 123.534 122.820 0.134 0.000 2.067 79 A HA -0.061 4.259 4.320 0.000 0.000 0.219 79 A C 2.085 179.713 177.584 0.074 0.000 1.158 79 A CA 0.734 52.822 52.037 0.085 0.000 0.661 79 A CB -0.385 18.652 19.000 0.062 0.000 0.801 79 A HN 0.223 nan 8.150 nan 0.000 0.452 80 L N -0.925 120.350 121.223 0.088 0.000 2.592 80 L HA 0.278 4.618 4.340 0.000 0.000 0.227 80 L C 1.535 178.441 176.870 0.059 0.000 1.127 80 L CA 0.887 55.775 54.840 0.080 0.000 0.884 80 L CB -0.793 41.338 42.059 0.120 0.000 1.065 80 L HN 0.609 nan 8.230 nan 0.000 0.457 81 G N -0.225 108.620 108.800 0.075 0.000 2.249 81 G HA2 -0.177 3.783 3.960 0.000 0.000 0.273 81 G HA3 -0.177 3.783 3.960 0.000 0.000 0.273 81 G C 0.375 175.297 174.900 0.036 0.000 1.036 81 G CA 0.425 45.553 45.100 0.048 0.000 0.824 81 G HN 0.801 nan 8.290 nan 0.000 0.504 82 A N -0.365 122.512 122.820 0.094 0.000 2.355 82 A HA 0.928 5.248 4.320 0.000 0.000 0.324 82 A C 0.574 178.274 177.584 0.193 0.000 1.117 82 A CA 0.558 52.647 52.037 0.087 0.000 0.785 82 A CB 1.197 20.255 19.000 0.097 0.000 1.254 82 A HN 1.883 nan 8.150 nan 0.000 0.453 83 S N 0.733 116.528 115.700 0.158 0.000 2.593 83 S HA 0.262 4.732 4.470 0.000 0.000 0.269 83 S C 1.091 175.805 174.600 0.190 0.000 1.334 83 S CA -0.024 58.300 58.200 0.207 0.000 1.015 83 S CB 0.776 64.054 63.200 0.130 0.000 0.912 83 S HN 0.881 nan 8.310 nan 0.000 0.541 84 V N 2.077 122.088 119.914 0.160 0.000 2.407 84 V HA -0.165 3.955 4.120 0.000 0.000 0.248 84 V C 2.961 179.106 176.094 0.085 0.000 1.055 84 V CA 2.136 64.483 62.300 0.078 0.000 1.049 84 V CB -1.922 29.919 31.823 0.029 0.000 0.662 84 V HN 1.027 nan 8.190 nan 0.000 0.455 85 A N 0.159 123.034 122.820 0.092 0.000 1.917 85 A HA -0.298 4.022 4.320 0.000 0.000 0.219 85 A C 2.005 179.649 177.584 0.101 0.000 1.182 85 A CA 2.227 54.310 52.037 0.078 0.000 0.633 85 A CB -0.655 18.384 19.000 0.066 0.000 0.819 85 A HN 0.537 nan 8.150 nan 0.000 0.448 86 D N -0.374 120.115 120.400 0.147 0.000 2.117 86 D HA -0.103 4.537 4.640 0.000 0.000 0.197 86 D C 2.030 178.521 176.300 0.319 0.000 0.987 86 D CA 1.539 55.678 54.000 0.231 0.000 0.829 86 D CB -0.425 40.518 40.800 0.239 0.000 0.961 86 D HN 0.248 nan 8.370 nan 0.000 0.460 87 V N 0.958 121.020 119.914 0.247 0.000 2.548 87 V HA -0.153 3.967 4.120 0.000 0.000 0.249 87 V C 2.570 178.626 176.094 -0.062 0.000 1.055 87 V CA 0.844 63.137 62.300 -0.011 0.000 1.065 87 V CB -0.352 31.448 31.823 -0.038 0.000 0.681 87 V HN 0.193 nan 8.190 nan 0.000 0.462 88 L N -0.668 120.557 121.223 0.004 0.000 2.056 88 L HA -0.135 4.205 4.340 0.000 0.000 0.207 88 L C 2.462 179.331 176.870 -0.001 0.000 1.078 88 L CA 1.198 56.033 54.840 -0.008 0.000 0.749 88 L CB -0.468 41.597 42.059 0.010 0.000 0.901 88 L HN 0.248 nan 8.230 nan 0.000 0.433 89 I N 0.066 120.655 120.570 0.033 0.000 2.179 89 I HA -0.261 3.909 4.170 0.000 0.000 0.242 89 I C 2.551 178.684 176.117 0.027 0.000 1.088 89 I CA 1.402 62.726 61.300 0.040 0.000 1.357 89 I CB -0.961 37.081 38.000 0.069 0.000 1.051 89 I HN 0.306 nan 8.210 nan 0.000 0.409 90 E N 1.506 121.721 120.200 0.024 0.000 2.085 90 E HA -0.182 4.168 4.350 0.000 0.000 0.194 90 E C 2.196 178.739 176.600 -0.095 0.000 0.994 90 E CA 1.783 58.158 56.400 -0.043 0.000 0.801 90 E CB -0.128 29.429 29.700 -0.238 0.000 0.743 90 E HN 0.395 nan 8.360 nan 0.000 0.453 91 A N 0.682 123.435 122.820 -0.112 0.000 1.898 91 A HA -0.006 4.314 4.320 0.000 0.000 0.216 91 A C 2.442 179.996 177.584 -0.050 0.000 1.181 91 A CA 1.967 53.949 52.037 -0.092 0.000 0.620 91 A CB -1.016 17.930 19.000 -0.089 0.000 0.819 91 A HN 0.402 nan 8.150 nan 0.000 0.442 92 A N -0.398 122.404 122.820 -0.031 0.000 1.877 92 A HA 0.128 4.448 4.320 0.000 0.000 0.216 92 A C 2.447 180.024 177.584 -0.012 0.000 1.186 92 A CA 1.942 53.969 52.037 -0.017 0.000 0.620 92 A CB -1.475 17.521 19.000 -0.006 0.000 0.822 92 A HN 0.746 nan 8.150 nan 0.000 0.443 93 G N -0.353 108.444 108.800 -0.006 0.000 2.440 93 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 93 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 93 G C 2.005 176.901 174.900 -0.007 0.000 1.154 93 G CA 1.905 47.005 45.100 0.000 0.000 0.767 93 G HN 0.848 nan 8.290 nan 0.000 0.552 94 S N -0.159 115.529 115.700 -0.020 0.000 2.406 94 S HA 0.024 4.494 4.470 0.000 0.000 0.228 94 S C 2.426 177.012 174.600 -0.023 0.000 1.020 94 S CA 1.221 59.406 58.200 -0.025 0.000 0.965 94 S CB -0.292 62.883 63.200 -0.042 0.000 0.798 94 S HN 0.343 nan 8.310 nan 0.000 0.488 95 M N 1.235 120.820 119.600 -0.025 0.000 2.132 95 M HA 0.016 4.496 4.480 0.000 0.000 0.263 95 M C 2.707 178.999 176.300 -0.014 0.000 1.065 95 M CA 1.573 56.860 55.300 -0.021 0.000 1.122 95 M CB -0.667 31.920 32.600 -0.021 0.000 1.365 95 M HN 0.575 nan 8.290 nan 0.000 0.411 96 A N 0.335 123.148 122.820 -0.011 0.000 1.898 96 A HA -0.160 4.160 4.320 0.000 0.000 0.216 96 A C 2.070 179.651 177.584 -0.005 0.000 1.181 96 A CA 1.328 53.361 52.037 -0.007 0.000 0.620 96 A CB -0.823 18.175 19.000 -0.004 0.000 0.819 96 A HN 0.433 nan 8.150 nan 0.000 0.442 97 L N -0.429 120.792 121.223 -0.004 0.000 1.989 97 L HA -0.219 4.121 4.340 0.000 0.000 0.211 97 L C 2.427 179.295 176.870 -0.003 0.000 1.071 97 L CA 2.465 57.304 54.840 -0.002 0.000 0.749 97 L CB -0.814 41.245 42.059 -0.001 0.000 0.890 97 L HN 0.449 nan 8.230 nan 0.000 0.431 98 Q N -0.409 119.386 119.800 -0.007 0.000 2.045 98 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 98 Q C 2.183 178.180 176.000 -0.005 0.000 0.991 98 Q CA 2.344 58.143 55.803 -0.007 0.000 0.851 98 Q CB -0.442 28.289 28.738 -0.012 0.000 0.911 98 Q HN 0.704 nan 8.270 nan 0.000 0.418 99 A N 0.495 123.311 122.820 -0.007 0.000 1.902 99 A HA -0.111 4.209 4.320 0.000 0.000 0.217 99 A C 2.276 179.858 177.584 -0.004 0.000 1.181 99 A CA 2.000 54.033 52.037 -0.006 0.000 0.623 99 A CB -0.737 18.258 19.000 -0.009 0.000 0.818 99 A HN 0.460 nan 8.150 nan 0.000 0.443 100 A N -0.845 121.974 122.820 -0.002 0.000 1.933 100 A HA -0.207 4.113 4.320 0.000 0.000 0.218 100 A C 2.131 179.718 177.584 0.005 0.000 1.175 100 A CA 1.676 53.714 52.037 0.001 0.000 0.628 100 A CB -0.540 18.461 19.000 0.002 0.000 0.814 100 A HN 0.656 nan 8.150 nan 0.000 0.444 101 Q N -0.629 119.174 119.800 0.005 0.000 2.050 101 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 101 Q C 2.026 178.033 176.000 0.010 0.000 0.980 101 Q CA 1.728 57.536 55.803 0.008 0.000 0.840 101 Q CB -0.181 28.561 28.738 0.006 0.000 0.898 101 Q HN 0.784 nan 8.270 nan 0.000 0.424 102 E N 0.581 120.785 120.200 0.006 0.000 2.077 102 E HA -0.217 4.133 4.350 0.000 0.000 0.193 102 E C 1.621 178.227 176.600 0.010 0.000 0.989 102 E CA 1.283 57.688 56.400 0.008 0.000 0.800 102 E CB -0.023 29.679 29.700 0.003 0.000 0.746 102 E HN 0.256 nan 8.360 nan 0.000 0.452 103 D N 0.305 120.708 120.400 0.005 0.000 2.097 103 D HA -0.163 4.477 4.640 0.000 0.000 0.195 103 D C 1.863 178.171 176.300 0.013 0.000 0.989 103 D CA 0.569 54.570 54.000 0.001 0.000 0.827 103 D CB -0.075 40.721 40.800 -0.006 0.000 0.966 103 D HN 0.040 nan 8.370 nan 0.000 0.456 104 L N 0.670 121.904 121.223 0.019 0.000 2.012 104 L HA -0.098 4.242 4.340 0.000 0.000 0.210 104 L C 2.178 179.076 176.870 0.047 0.000 1.073 104 L CA 2.385 57.244 54.840 0.032 0.000 0.748 104 L CB -1.175 40.901 42.059 0.029 0.000 0.891 104 L HN 0.066 nan 8.230 nan 0.000 0.431 105 A N -0.509 122.335 122.820 0.040 0.000 1.908 105 A HA -0.237 4.083 4.320 0.000 0.000 0.218 105 A C 2.439 180.061 177.584 0.064 0.000 1.181 105 A CA 1.927 53.994 52.037 0.049 0.000 0.627 105 A CB -0.576 18.445 19.000 0.036 0.000 0.818 105 A HN 0.535 nan 8.150 nan 0.000 0.445 106 R N -0.879 119.652 120.500 0.051 0.000 2.081 106 R HA -0.072 4.268 4.340 0.000 0.000 0.235 106 R C 2.068 178.424 176.300 0.092 0.000 1.131 106 R CA 1.442 57.578 56.100 0.061 0.000 0.960 106 R CB -0.539 29.776 30.300 0.025 0.000 0.856 106 R HN 0.400 nan 8.270 nan 0.000 0.436 107 V N 1.501 121.457 119.914 0.070 0.000 2.358 107 V HA -0.212 3.908 4.120 0.000 0.000 0.246 107 V C 2.266 178.457 176.094 0.162 0.000 1.047 107 V CA 1.604 63.956 62.300 0.088 0.000 1.035 107 V CB -0.334 31.517 31.823 0.047 0.000 0.658 107 V HN 0.287 nan 8.190 nan 0.000 0.452 108 L N -0.187 121.127 121.223 0.151 0.000 2.109 108 L HA -0.126 4.214 4.340 0.000 0.000 0.207 108 L C 2.622 179.610 176.870 0.196 0.000 1.086 108 L CA 1.421 56.388 54.840 0.212 0.000 0.760 108 L CB -0.552 41.619 42.059 0.186 0.000 0.910 108 L HN 0.370 nan 8.230 nan 0.000 0.437 109 E N 0.138 120.431 120.200 0.155 0.000 2.047 109 E HA -0.278 4.072 4.350 0.000 0.000 0.191 109 E C 1.991 178.667 176.600 0.127 0.000 0.987 109 E CA 1.519 57.994 56.400 0.125 0.000 0.799 109 E CB -0.504 29.258 29.700 0.103 0.000 0.752 109 E HN 0.392 nan 8.360 nan 0.000 0.449 110 W N 0.909 122.200 121.300 -0.015 0.000 2.338 110 W HA -0.180 4.480 4.660 -0.000 0.000 0.304 110 W C 2.271 178.737 176.519 -0.087 0.000 1.212 110 W CA 2.541 59.862 57.345 -0.039 0.000 1.264 110 W CB -0.285 29.153 29.460 -0.037 0.000 1.142 110 W HN 0.077 nan 8.180 nan 0.000 0.512 111 S N -1.792 113.947 115.700 0.065 0.000 2.446 111 S HA -0.038 4.432 4.470 0.000 0.000 0.225 111 S C 0.056 174.295 174.600 -0.601 0.000 1.016 111 S CA 0.619 58.648 58.200 -0.286 0.000 0.943 111 S CB -0.214 62.800 63.200 -0.310 0.000 0.786 111 S HN 0.251 nan 8.310 nan 0.000 0.508 112 H N 0.868 119.920 119.070 -0.031 0.000 2.439 112 H HA 0.369 4.926 4.556 0.000 0.000 0.228 112 H C -2.773 172.529 175.328 -0.043 0.000 1.423 112 H CA -1.781 54.242 56.048 -0.041 0.000 1.386 112 H CB -0.231 29.526 29.762 -0.008 0.000 1.641 112 H HN 0.222 nan 8.280 nan 0.000 0.508 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 113 P CB 0.000 31.657 31.700 -0.071 0.000 0.726