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 1hq3_1_A DATA FIRST_RESID 13 DATA SEQUENCE KAKSRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAIRNDEE LNKLLGKVTI AQGGVLPNIQ DATA SEQUENCE AVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.006 0.000 0.988 13 K CA 0.000 56.290 56.287 0.005 0.000 0.838 13 K CB 0.000 32.502 32.500 0.004 0.000 1.064 14 A N 2.678 125.503 122.820 0.007 0.000 2.624 14 A HA -0.083 4.237 4.320 0.000 0.000 0.231 14 A C 0.067 177.657 177.584 0.010 0.000 1.034 14 A CA 0.695 52.737 52.037 0.009 0.000 0.754 14 A CB 0.108 19.114 19.000 0.010 0.000 0.953 14 A HN 0.643 nan 8.150 nan 0.000 0.509 15 K N 1.950 122.357 120.400 0.012 0.000 2.322 15 K HA 0.266 4.586 4.320 0.000 0.000 0.283 15 K C 0.680 177.290 176.600 0.017 0.000 1.042 15 K CA 0.250 56.544 56.287 0.013 0.000 0.958 15 K CB 0.388 32.896 32.500 0.013 0.000 0.984 15 K HN 0.905 nan 8.250 nan 0.000 0.473 16 S N 3.498 119.208 115.700 0.017 0.000 2.573 16 S HA 0.069 4.539 4.470 0.000 0.000 0.277 16 S C 0.956 175.573 174.600 0.028 0.000 1.346 16 S CA -0.293 57.920 58.200 0.022 0.000 1.034 16 S CB 1.178 64.390 63.200 0.020 0.000 0.879 16 S HN 0.735 nan 8.310 nan 0.000 0.528 17 R N 1.427 121.949 120.500 0.036 0.000 2.120 17 R HA -0.058 4.282 4.340 0.000 0.000 0.234 17 R C 2.529 178.853 176.300 0.041 0.000 1.123 17 R CA 1.483 57.608 56.100 0.042 0.000 0.975 17 R CB -0.687 29.648 30.300 0.058 0.000 0.866 17 R HN 0.696 nan 8.270 nan 0.000 0.446 18 S N 0.376 116.102 115.700 0.043 0.000 2.356 18 S HA -0.167 4.303 4.470 0.000 0.000 0.223 18 S C 1.982 176.603 174.600 0.036 0.000 1.032 18 S CA 1.457 59.685 58.200 0.047 0.000 1.005 18 S CB -0.237 62.994 63.200 0.051 0.000 0.867 18 S HN 0.303 nan 8.310 nan 0.000 0.449 19 S N 1.234 116.952 115.700 0.029 0.000 2.353 19 S HA -0.132 4.338 4.470 0.000 0.000 0.222 19 S C 1.925 176.537 174.600 0.020 0.000 1.035 19 S CA 1.247 59.461 58.200 0.022 0.000 1.025 19 S CB -0.216 62.995 63.200 0.018 0.000 0.902 19 S HN 0.426 nan 8.310 nan 0.000 0.440 20 R N 0.452 120.964 120.500 0.020 0.000 2.200 20 R HA 0.024 4.364 4.340 0.000 0.000 0.234 20 R C 1.971 178.280 176.300 0.015 0.000 1.127 20 R CA 1.144 57.254 56.100 0.017 0.000 0.989 20 R CB -0.247 30.065 30.300 0.019 0.000 0.869 20 R HN 0.431 nan 8.270 nan 0.000 0.459 21 A N -0.244 122.586 122.820 0.017 0.000 2.348 21 A HA 0.315 4.635 4.320 0.000 0.000 0.224 21 A C 1.173 178.761 177.584 0.006 0.000 1.227 21 A CA 0.408 52.451 52.037 0.010 0.000 0.885 21 A CB 0.276 19.284 19.000 0.013 0.000 0.933 21 A HN 0.333 nan 8.150 nan 0.000 0.506 22 G N -0.426 108.382 108.800 0.014 0.000 2.225 22 G HA2 -0.191 3.770 3.960 0.000 0.000 0.264 22 G HA3 -0.191 3.770 3.960 0.000 0.000 0.264 22 G C -0.147 174.768 174.900 0.026 0.000 1.060 22 G CA 0.572 45.680 45.100 0.014 0.000 0.833 22 G HN 0.492 nan 8.290 nan 0.000 0.498 23 L N -1.471 119.777 121.223 0.042 0.000 2.301 23 L HA 0.565 4.905 4.340 0.000 0.000 0.264 23 L C 1.035 177.961 176.870 0.092 0.000 1.016 23 L CA -1.315 53.569 54.840 0.074 0.000 0.821 23 L CB 1.532 43.643 42.059 0.087 0.000 1.346 23 L HN -0.042 nan 8.230 nan 0.000 0.429 24 Q N 0.347 120.235 119.800 0.147 0.000 2.394 24 Q HA 0.244 4.584 4.340 0.000 0.000 0.218 24 Q C 0.012 176.075 176.000 0.104 0.000 0.907 24 Q CA 0.535 56.407 55.803 0.115 0.000 0.919 24 Q CB 0.304 29.120 28.738 0.130 0.000 1.051 24 Q HN 0.401 nan 8.270 nan 0.000 0.538 25 F N 4.215 124.173 119.950 0.012 0.000 2.529 25 F HA 0.089 4.616 4.527 0.000 0.000 0.365 25 F C -1.544 174.267 175.800 0.019 0.000 1.102 25 F CA -1.805 56.205 58.000 0.016 0.000 1.271 25 F CB 0.612 39.623 39.000 0.017 0.000 1.120 25 F HN -0.079 nan 8.300 nan 0.000 0.579 26 P HA -0.024 nan 4.420 nan 0.000 0.263 26 P C 0.648 178.008 177.300 0.101 0.000 1.345 26 P CA 0.320 63.455 63.100 0.059 0.000 1.119 26 P CB 0.578 32.281 31.700 0.006 0.000 1.363 27 V N 4.247 124.218 119.914 0.096 0.000 2.343 27 V HA -0.194 3.926 4.120 0.000 0.000 0.247 27 V C 2.767 178.928 176.094 0.112 0.000 1.051 27 V CA 2.696 65.054 62.300 0.096 0.000 1.036 27 V CB -1.499 30.371 31.823 0.077 0.000 0.654 27 V HN 0.543 nan 8.190 nan 0.000 0.451 28 G N -0.183 108.675 108.800 0.096 0.000 2.421 28 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 28 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 28 G C 1.683 176.644 174.900 0.101 0.000 1.171 28 G CA 1.047 46.207 45.100 0.099 0.000 0.775 28 G HN 0.386 nan 8.290 nan 0.000 0.543 29 R N 0.393 120.940 120.500 0.079 0.000 2.073 29 R HA -0.011 4.329 4.340 0.000 0.000 0.234 29 R C 2.704 179.067 176.300 0.106 0.000 1.134 29 R CA 1.460 57.604 56.100 0.074 0.000 0.952 29 R CB -1.128 29.202 30.300 0.049 0.000 0.850 29 R HN 0.217 nan 8.270 nan 0.000 0.433 30 V N 0.243 120.229 119.914 0.120 0.000 2.324 30 V HA -0.308 3.812 4.120 0.000 0.000 0.250 30 V C 2.265 178.457 176.094 0.163 0.000 1.060 30 V CA 2.394 64.771 62.300 0.129 0.000 1.042 30 V CB -0.728 31.165 31.823 0.116 0.000 0.650 30 V HN 0.540 nan 8.190 nan 0.000 0.450 31 H N -0.050 119.056 119.070 0.060 0.000 2.353 31 H HA -0.210 4.346 4.556 0.000 0.000 0.300 31 H C 2.568 177.932 175.328 0.060 0.000 1.090 31 H CA 1.665 57.746 56.048 0.056 0.000 1.327 31 H CB 0.243 30.033 29.762 0.046 0.000 1.383 31 H HN 0.335 nan 8.280 nan 0.000 0.508 32 R N 0.707 121.304 120.500 0.162 0.000 2.075 32 R HA -0.078 4.262 4.340 0.000 0.000 0.232 32 R C 2.119 178.481 176.300 0.105 0.000 1.126 32 R CA 1.371 57.517 56.100 0.077 0.000 0.963 32 R CB -0.495 29.831 30.300 0.044 0.000 0.858 32 R HN 0.347 nan 8.270 nan 0.000 0.435 33 L N 0.282 121.581 121.223 0.125 0.000 2.093 33 L HA -0.107 4.233 4.340 0.000 0.000 0.208 33 L C 2.349 179.342 176.870 0.205 0.000 1.085 33 L CA 1.018 55.941 54.840 0.138 0.000 0.755 33 L CB -0.380 41.756 42.059 0.130 0.000 0.904 33 L HN 0.255 nan 8.230 nan 0.000 0.435 34 L N -0.659 120.696 121.223 0.219 0.000 2.131 34 L HA -0.184 4.156 4.340 0.000 0.000 0.210 34 L C 2.714 179.770 176.870 0.311 0.000 1.092 34 L CA 1.209 56.221 54.840 0.286 0.000 0.759 34 L CB -0.317 41.855 42.059 0.189 0.000 0.903 34 L HN 0.210 nan 8.230 nan 0.000 0.435 35 R N -0.370 120.252 120.500 0.203 0.000 2.127 35 R HA -0.054 4.286 4.340 0.000 0.000 0.217 35 R C 2.156 178.497 176.300 0.068 0.000 1.074 35 R CA 0.611 56.787 56.100 0.127 0.000 0.991 35 R CB 0.004 30.341 30.300 0.063 0.000 0.895 35 R HN 0.244 nan 8.270 nan 0.000 0.450 36 K N -0.203 120.236 120.400 0.066 0.000 2.283 36 K HA -0.029 4.291 4.320 0.000 0.000 0.202 36 K C 1.741 178.314 176.600 -0.045 0.000 1.048 36 K CA 1.146 57.443 56.287 0.017 0.000 0.948 36 K CB 0.106 32.625 32.500 0.030 0.000 0.742 36 K HN 0.241 nan 8.250 nan 0.000 0.458 37 G N 0.937 109.689 108.800 -0.079 0.000 2.985 37 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 37 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 37 G C -0.002 174.540 174.900 -0.597 0.000 1.165 37 G CA -0.315 44.536 45.100 -0.415 0.000 0.776 37 G HN 0.314 nan 8.290 nan 0.000 0.541 38 N N -0.920 117.618 118.700 -0.269 0.000 2.607 38 N HA -0.236 4.504 4.740 0.000 0.000 0.285 38 N C 0.092 175.449 175.510 -0.254 0.000 1.151 38 N CA 0.376 53.321 53.050 -0.174 0.000 0.749 38 N CB -1.284 37.123 38.487 -0.134 0.000 0.923 38 N HN 0.499 nan 8.380 nan 0.000 0.552 39 Y N -0.455 119.857 120.300 0.019 0.000 2.498 39 Y HA 0.552 5.102 4.550 0.000 0.000 0.259 39 Y C 1.268 177.175 175.900 0.012 0.000 1.086 39 Y CA 0.520 58.630 58.100 0.015 0.000 1.287 39 Y CB 0.696 39.166 38.460 0.018 0.000 1.146 39 Y HN 0.523 nan 8.280 nan 0.000 0.523 40 A N -0.510 122.406 122.820 0.160 0.000 2.566 40 A HA 0.257 4.577 4.320 0.000 0.000 0.290 40 A C 0.296 177.922 177.584 0.069 0.000 1.071 40 A CA -0.500 51.594 52.037 0.095 0.000 0.658 40 A CB 0.636 19.690 19.000 0.091 0.000 1.285 40 A HN 0.094 nan 8.150 nan 0.000 0.427 41 E N -0.244 119.984 120.200 0.047 0.000 2.110 41 E HA -0.091 4.259 4.350 0.000 0.000 0.193 41 E C 0.316 176.943 176.600 0.046 0.000 0.988 41 E CA 1.031 57.453 56.400 0.037 0.000 0.804 41 E CB 0.087 29.803 29.700 0.026 0.000 0.745 41 E HN 0.507 nan 8.360 nan 0.000 0.458 42 R N -0.659 119.874 120.500 0.055 0.000 2.795 42 R HA 0.493 4.833 4.340 0.000 0.000 0.275 42 R C -1.412 174.942 176.300 0.091 0.000 0.981 42 R CA -0.765 55.376 56.100 0.067 0.000 0.917 42 R CB 2.693 33.024 30.300 0.052 0.000 1.202 42 R HN -0.160 nan 8.270 nan 0.000 0.469 43 V N 1.763 121.761 119.914 0.140 0.000 2.380 43 V HA 0.373 4.493 4.120 0.000 0.000 0.286 43 V C 0.538 176.742 176.094 0.185 0.000 1.015 43 V CA -0.873 61.525 62.300 0.163 0.000 0.834 43 V CB 1.519 33.492 31.823 0.250 0.000 1.009 43 V HN 0.972 nan 8.190 nan 0.000 0.428 44 G N 3.038 111.871 108.800 0.054 0.000 2.630 44 G HA2 0.333 4.293 3.960 0.000 0.000 0.236 44 G HA3 0.333 4.293 3.960 0.000 0.000 0.236 44 G C 1.135 175.997 174.900 -0.065 0.000 1.248 44 G CA 0.266 45.381 45.100 0.025 0.000 0.844 44 G HN 1.043 nan 8.290 nan 0.000 0.588 45 A N 1.024 123.848 122.820 0.006 0.000 2.019 45 A HA 0.080 4.400 4.320 0.000 0.000 0.219 45 A C 2.509 180.037 177.584 -0.094 0.000 1.164 45 A CA 2.121 54.147 52.037 -0.018 0.000 0.644 45 A CB -0.504 18.540 19.000 0.073 0.000 0.805 45 A HN 1.025 nan 8.150 nan 0.000 0.449 46 G N -0.931 107.834 108.800 -0.058 0.000 2.494 46 G HA2 0.175 4.135 3.960 0.000 0.000 0.216 46 G HA3 0.175 4.135 3.960 0.000 0.000 0.216 46 G C 1.639 176.519 174.900 -0.034 0.000 1.140 46 G CA 1.056 46.142 45.100 -0.024 0.000 0.801 46 G HN 0.688 nan 8.290 nan 0.000 0.536 47 A N 2.197 124.954 122.820 -0.106 0.000 1.873 47 A HA -0.070 4.250 4.320 0.000 0.000 0.218 47 A C 0.993 178.530 177.584 -0.078 0.000 1.193 47 A CA 2.157 54.130 52.037 -0.106 0.000 0.629 47 A CB -1.297 17.617 19.000 -0.143 0.000 0.826 47 A HN 0.409 nan 8.150 nan 0.000 0.447 48 P HA -0.054 nan 4.420 nan 0.000 0.223 48 P C 1.498 178.798 177.300 0.000 0.000 1.151 48 P CA 1.304 64.354 63.100 -0.083 0.000 0.787 48 P CB -0.133 31.480 31.700 -0.145 0.000 0.788 49 V N -0.939 118.977 119.914 0.003 0.000 2.323 49 V HA -0.218 3.902 4.120 0.000 0.000 0.244 49 V C 2.601 178.727 176.094 0.054 0.000 1.041 49 V CA 1.522 63.842 62.300 0.032 0.000 1.025 49 V CB -1.453 30.386 31.823 0.027 0.000 0.656 49 V HN -0.025 nan 8.190 nan 0.000 0.451 50 Y N 0.020 120.292 120.300 -0.048 0.000 2.145 50 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 50 Y C 2.352 178.222 175.900 -0.048 0.000 1.145 50 Y CA 1.890 59.961 58.100 -0.049 0.000 1.148 50 Y CB -0.046 38.381 38.460 -0.056 0.000 0.981 50 Y HN 0.211 nan 8.280 nan 0.000 0.507 51 L N 0.511 121.850 121.223 0.194 0.000 1.994 51 L HA -0.151 4.189 4.340 0.000 0.000 0.208 51 L C 2.461 179.355 176.870 0.040 0.000 1.071 51 L CA 2.206 57.107 54.840 0.101 0.000 0.745 51 L CB -1.460 40.622 42.059 0.038 0.000 0.892 51 L HN 0.241 nan 8.230 nan 0.000 0.431 52 A N -0.436 122.413 122.820 0.048 0.000 1.917 52 A HA -0.193 4.127 4.320 0.000 0.000 0.219 52 A C 2.451 180.016 177.584 -0.033 0.000 1.182 52 A CA 2.214 54.286 52.037 0.059 0.000 0.633 52 A CB -1.262 17.809 19.000 0.118 0.000 0.819 52 A HN 0.626 nan 8.150 nan 0.000 0.448 53 A N -0.787 122.006 122.820 -0.046 0.000 1.933 53 A HA 0.026 4.346 4.320 0.000 0.000 0.218 53 A C 2.225 179.741 177.584 -0.112 0.000 1.175 53 A CA 1.751 53.730 52.037 -0.098 0.000 0.628 53 A CB -0.821 18.079 19.000 -0.167 0.000 0.814 53 A HN 0.404 nan 8.150 nan 0.000 0.444 54 V N 0.173 120.034 119.914 -0.089 0.000 2.358 54 V HA -0.226 3.894 4.120 0.000 0.000 0.246 54 V C 2.538 178.582 176.094 -0.083 0.000 1.047 54 V CA 1.808 64.092 62.300 -0.026 0.000 1.035 54 V CB -0.747 31.098 31.823 0.037 0.000 0.658 54 V HN 0.568 nan 8.190 nan 0.000 0.452 55 L N -0.125 120.977 121.223 -0.202 0.000 2.083 55 L HA -0.215 4.125 4.340 0.000 0.000 0.209 55 L C 2.561 178.981 176.870 -0.751 0.000 1.083 55 L CA 2.040 56.644 54.840 -0.393 0.000 0.752 55 L CB -0.581 41.250 42.059 -0.379 0.000 0.899 55 L HN 0.427 nan 8.230 nan 0.000 0.433 56 E N -0.231 119.462 120.200 -0.844 0.000 2.047 56 E HA -0.285 4.065 4.350 0.000 0.000 0.191 56 E C 2.237 178.667 176.600 -0.284 0.000 0.987 56 E CA 1.312 57.265 56.400 -0.746 0.000 0.799 56 E CB -0.223 29.304 29.700 -0.289 0.000 0.752 56 E HN 0.413 nan 8.360 nan 0.000 0.449 57 Y N 1.324 121.478 120.300 -0.245 0.000 2.128 57 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 57 Y C 1.875 177.698 175.900 -0.128 0.000 1.154 57 Y CA 1.868 59.879 58.100 -0.148 0.000 1.149 57 Y CB -0.432 37.950 38.460 -0.130 0.000 0.976 57 Y HN 0.050 nan 8.280 nan 0.000 0.505 58 L N -0.826 120.167 121.223 -0.384 0.000 2.083 58 L HA -0.234 4.106 4.340 0.000 0.000 0.209 58 L C 2.364 179.047 176.870 -0.312 0.000 1.083 58 L CA 1.844 56.441 54.840 -0.405 0.000 0.752 58 L CB -0.949 41.002 42.059 -0.181 0.000 0.899 58 L HN 0.219 nan 8.230 nan 0.000 0.433 59 T N -0.150 114.249 114.554 -0.258 0.000 2.746 59 T HA -0.158 4.192 4.350 0.000 0.000 0.267 59 T C 2.025 176.658 174.700 -0.112 0.000 1.039 59 T CA 1.300 63.320 62.100 -0.133 0.000 1.142 59 T CB -0.214 68.617 68.868 -0.063 0.000 0.866 59 T HN 0.448 nan 8.240 nan 0.000 0.444 60 A N 1.622 124.351 122.820 -0.152 0.000 1.902 60 A HA -0.124 4.196 4.320 0.000 0.000 0.217 60 A C 2.333 179.821 177.584 -0.159 0.000 1.181 60 A CA 1.269 53.240 52.037 -0.111 0.000 0.623 60 A CB -0.413 18.537 19.000 -0.082 0.000 0.818 60 A HN 0.284 nan 8.150 nan 0.000 0.443 61 E N 0.004 120.021 120.200 -0.305 0.000 2.058 61 E HA -0.169 4.181 4.350 0.000 0.000 0.194 61 E C 1.984 178.492 176.600 -0.152 0.000 0.997 61 E CA 1.242 57.478 56.400 -0.274 0.000 0.801 61 E CB -0.394 29.043 29.700 -0.439 0.000 0.746 61 E HN 0.721 nan 8.360 nan 0.000 0.450 62 I N 0.667 121.154 120.570 -0.138 0.000 2.252 62 I HA -0.253 3.917 4.170 0.000 0.000 0.245 62 I C 2.438 178.531 176.117 -0.040 0.000 1.102 62 I CA 0.674 61.931 61.300 -0.073 0.000 1.385 62 I CB -0.178 37.787 38.000 -0.058 0.000 1.064 62 I HN 0.055 nan 8.210 nan 0.000 0.414 63 L N 0.356 121.557 121.223 -0.037 0.000 2.083 63 L HA -0.222 4.118 4.340 0.000 0.000 0.209 63 L C 2.559 179.418 176.870 -0.018 0.000 1.083 63 L CA 1.330 56.163 54.840 -0.011 0.000 0.752 63 L CB -0.570 41.490 42.059 0.001 0.000 0.899 63 L HN 0.277 nan 8.230 nan 0.000 0.433 64 E N 1.126 121.306 120.200 -0.034 0.000 2.012 64 E HA -0.245 4.105 4.350 0.000 0.000 0.197 64 E C 2.169 178.752 176.600 -0.028 0.000 1.007 64 E CA 1.693 58.075 56.400 -0.031 0.000 0.816 64 E CB -0.399 29.276 29.700 -0.042 0.000 0.762 64 E HN 0.352 nan 8.360 nan 0.000 0.451 65 L N 0.130 121.334 121.223 -0.031 0.000 2.083 65 L HA -0.142 4.198 4.340 0.000 0.000 0.209 65 L C 2.637 179.498 176.870 -0.014 0.000 1.083 65 L CA 1.127 55.954 54.840 -0.023 0.000 0.752 65 L CB -0.595 41.451 42.059 -0.023 0.000 0.899 65 L HN 0.314 nan 8.230 nan 0.000 0.433 66 A N 0.275 123.092 122.820 -0.005 0.000 1.930 66 A HA -0.064 4.256 4.320 0.000 0.000 0.217 66 A C 2.431 180.002 177.584 -0.021 0.000 1.175 66 A CA 1.482 53.531 52.037 0.020 0.000 0.627 66 A CB -1.169 17.860 19.000 0.048 0.000 0.815 66 A HN 0.419 nan 8.150 nan 0.000 0.443 67 G N 0.027 108.809 108.800 -0.030 0.000 2.440 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 67 G C 1.429 176.279 174.900 -0.084 0.000 1.154 67 G CA 1.140 46.208 45.100 -0.054 0.000 0.767 67 G HN 0.711 nan 8.290 nan 0.000 0.552 68 N N 0.899 119.562 118.700 -0.060 0.000 2.025 68 N HA -0.099 4.641 4.740 0.000 0.000 0.194 68 N C 2.628 178.086 175.510 -0.087 0.000 1.044 68 N CA 0.941 53.956 53.050 -0.060 0.000 0.851 68 N CB -0.229 38.236 38.487 -0.037 0.000 1.036 68 N HN 0.328 nan 8.380 nan 0.000 0.422 69 A N 1.235 124.007 122.820 -0.080 0.000 1.948 69 A HA -0.154 4.166 4.320 0.000 0.000 0.220 69 A C 2.298 179.734 177.584 -0.246 0.000 1.177 69 A CA 1.928 53.913 52.037 -0.085 0.000 0.636 69 A CB -0.837 18.163 19.000 0.001 0.000 0.815 69 A HN 0.411 nan 8.150 nan 0.000 0.449 70 A N -0.888 121.664 122.820 -0.446 0.000 1.930 70 A HA -0.101 4.219 4.320 0.000 0.000 0.217 70 A C 2.234 179.635 177.584 -0.305 0.000 1.175 70 A CA 1.298 52.897 52.037 -0.729 0.000 0.627 70 A CB -0.363 18.266 19.000 -0.618 0.000 0.815 70 A HN 0.407 nan 8.150 nan 0.000 0.443 71 R N 0.363 120.755 120.500 -0.179 0.000 2.062 71 R HA -0.096 4.244 4.340 0.000 0.000 0.231 71 R C 1.346 177.600 176.300 -0.076 0.000 1.136 71 R CA 1.480 57.520 56.100 -0.100 0.000 0.948 71 R CB -1.068 29.191 30.300 -0.069 0.000 0.845 71 R HN 0.475 nan 8.270 nan 0.000 0.430 72 D N 0.635 120.992 120.400 -0.072 0.000 2.315 72 D HA -0.136 4.504 4.640 0.000 0.000 0.211 72 D C 0.391 176.673 176.300 -0.030 0.000 0.977 72 D CA 1.067 55.042 54.000 -0.041 0.000 0.894 72 D CB -0.335 40.446 40.800 -0.031 0.000 0.910 72 D HN 0.448 nan 8.370 nan 0.000 0.490 73 N N 0.146 118.818 118.700 -0.046 0.000 2.338 73 N HA 0.090 4.830 4.740 0.000 0.000 0.251 73 N C -0.602 174.903 175.510 -0.008 0.000 1.199 73 N CA -0.228 52.818 53.050 -0.007 0.000 0.879 73 N CB 0.507 39.020 38.487 0.043 0.000 1.159 73 N HN -0.047 nan 8.380 nan 0.000 0.514 74 K N 0.754 121.139 120.400 -0.025 0.000 3.071 74 K HA -0.191 4.129 4.320 0.000 0.000 0.262 74 K C -0.717 175.876 176.600 -0.013 0.000 0.977 74 K CA 0.835 57.112 56.287 -0.017 0.000 0.721 74 K CB -0.905 31.593 32.500 -0.003 0.000 1.293 74 K HN 0.213 nan 8.250 nan 0.000 0.475 75 K N -0.071 120.306 120.400 -0.038 0.000 2.328 75 K HA 0.315 4.635 4.320 0.000 0.000 0.246 75 K C 1.031 177.604 176.600 -0.044 0.000 0.955 75 K CA -0.390 55.885 56.287 -0.020 0.000 0.817 75 K CB 1.880 34.390 32.500 0.016 0.000 1.208 75 K HN 0.198 nan 8.250 nan 0.000 0.432 76 T N -2.068 112.481 114.554 -0.009 0.000 3.040 76 T HA 0.234 4.584 4.350 0.000 0.000 0.266 76 T C 0.509 175.213 174.700 0.007 0.000 1.005 76 T CA -0.191 61.901 62.100 -0.012 0.000 0.906 76 T CB 0.511 69.377 68.868 -0.004 0.000 1.082 76 T HN 0.387 nan 8.240 nan 0.000 0.531 77 R N 1.101 121.624 120.500 0.038 0.000 2.476 77 R HA 0.596 4.936 4.340 0.000 0.000 0.305 77 R C -1.040 175.342 176.300 0.137 0.000 0.965 77 R CA -0.891 55.247 56.100 0.062 0.000 0.867 77 R CB 1.032 31.366 30.300 0.056 0.000 1.176 77 R HN 0.284 nan 8.270 nan 0.000 0.447 78 I N 6.966 127.616 120.570 0.133 0.000 2.533 78 I HA 0.116 4.286 4.170 0.000 0.000 0.284 78 I C 0.659 176.889 176.117 0.188 0.000 1.109 78 I CA 0.163 61.615 61.300 0.254 0.000 1.412 78 I CB 0.444 38.522 38.000 0.131 0.000 1.396 78 I HN 0.536 nan 8.210 nan 0.000 0.543 79 I N 4.211 124.870 120.570 0.149 0.000 3.067 79 I HA 0.499 4.669 4.170 0.000 0.000 0.312 79 I C -2.272 173.757 176.117 -0.146 0.000 1.073 79 I CA -2.425 58.819 61.300 -0.092 0.000 1.016 79 I CB 1.348 39.230 38.000 -0.198 0.000 1.227 79 I HN 0.199 nan 8.210 nan 0.000 0.456 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 1.454 178.689 177.300 -0.108 0.000 1.154 80 P CA 1.581 64.634 63.100 -0.078 0.000 0.865 80 P CB -0.039 31.625 31.700 -0.060 0.000 0.789 81 R N -0.590 119.791 120.500 -0.199 0.000 2.103 81 R HA -0.207 4.133 4.340 0.000 0.000 0.242 81 R C 2.213 178.439 176.300 -0.124 0.000 1.142 81 R CA 1.889 57.877 56.100 -0.187 0.000 0.960 81 R CB -1.530 28.617 30.300 -0.256 0.000 0.858 81 R HN 0.332 nan 8.270 nan 0.000 0.439 82 H N 0.089 119.157 119.070 -0.002 0.000 2.389 82 H HA -0.042 4.514 4.556 0.000 0.000 0.299 82 H C 2.085 177.410 175.328 -0.005 0.000 1.081 82 H CA 1.620 57.666 56.048 -0.004 0.000 1.345 82 H CB -0.345 29.415 29.762 -0.004 0.000 1.393 82 H HN 0.237 nan 8.280 nan 0.000 0.520 83 L N 0.421 121.695 121.223 0.085 0.000 2.046 83 L HA -0.205 4.136 4.340 0.000 0.000 0.208 83 L C 2.776 179.662 176.870 0.026 0.000 1.077 83 L CA 1.340 56.207 54.840 0.045 0.000 0.747 83 L CB -0.364 41.709 42.059 0.023 0.000 0.896 83 L HN 0.200 nan 8.230 nan 0.000 0.432 84 Q N 0.698 120.506 119.800 0.014 0.000 2.050 84 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 84 Q C 2.178 178.189 176.000 0.017 0.000 0.980 84 Q CA 1.771 57.578 55.803 0.007 0.000 0.840 84 Q CB -0.362 28.373 28.738 -0.005 0.000 0.898 84 Q HN 0.431 nan 8.270 nan 0.000 0.424 85 L N -0.052 121.190 121.223 0.033 0.000 2.042 85 L HA -0.190 4.150 4.340 0.000 0.000 0.210 85 L C 2.479 179.367 176.870 0.029 0.000 1.076 85 L CA 1.151 56.014 54.840 0.038 0.000 0.749 85 L CB -0.821 41.277 42.059 0.066 0.000 0.893 85 L HN 0.373 nan 8.230 nan 0.000 0.432 86 A N 0.263 123.103 122.820 0.034 0.000 1.877 86 A HA -0.174 4.146 4.320 0.000 0.000 0.216 86 A C 2.201 179.789 177.584 0.006 0.000 1.186 86 A CA 1.570 53.617 52.037 0.017 0.000 0.620 86 A CB -0.616 18.394 19.000 0.016 0.000 0.822 86 A HN 0.332 nan 8.150 nan 0.000 0.443 87 I N -1.267 119.306 120.570 0.006 0.000 2.163 87 I HA -0.213 3.957 4.170 0.000 0.000 0.240 87 I C 2.595 178.713 176.117 0.001 0.000 1.081 87 I CA 1.354 62.654 61.300 -0.001 0.000 1.353 87 I CB -0.231 37.768 38.000 -0.001 0.000 1.054 87 I HN 0.114 nan 8.210 nan 0.000 0.407 88 R N 0.823 121.326 120.500 0.004 0.000 2.193 88 R HA -0.090 4.250 4.340 0.000 0.000 0.229 88 R C 1.531 177.834 176.300 0.005 0.000 1.110 88 R CA 1.097 57.200 56.100 0.005 0.000 0.988 88 R CB -0.759 29.544 30.300 0.006 0.000 0.871 88 R HN 0.463 nan 8.270 nan 0.000 0.458 89 N N -0.557 118.146 118.700 0.006 0.000 2.336 89 N HA -0.030 4.710 4.740 0.000 0.000 0.189 89 N C -0.637 174.875 175.510 0.003 0.000 1.113 89 N CA -0.003 53.050 53.050 0.005 0.000 0.858 89 N CB 0.382 38.873 38.487 0.006 0.000 0.970 89 N HN 0.082 nan 8.380 nan 0.000 0.471 90 D N 0.348 120.748 120.400 0.001 0.000 2.349 90 D HA 0.041 4.681 4.640 0.000 0.000 0.232 90 D C 0.803 177.104 176.300 0.001 0.000 1.071 90 D CA -0.321 53.678 54.000 -0.000 0.000 0.832 90 D CB 1.114 41.911 40.800 -0.006 0.000 1.086 90 D HN 0.008 nan 8.370 nan 0.000 0.504 91 E N 2.805 123.007 120.200 0.004 0.000 2.097 91 E HA -0.264 4.086 4.350 0.000 0.000 0.196 91 E C 0.771 177.375 176.600 0.006 0.000 1.000 91 E CA 1.405 57.808 56.400 0.005 0.000 0.804 91 E CB 0.333 30.037 29.700 0.006 0.000 0.740 91 E HN 0.646 nan 8.360 nan 0.000 0.454 92 E N 0.117 120.322 120.200 0.008 0.000 2.086 92 E HA -0.086 4.264 4.350 0.000 0.000 0.190 92 E C 2.393 178.997 176.600 0.006 0.000 0.975 92 E CA 0.494 56.901 56.400 0.011 0.000 0.813 92 E CB -0.006 29.706 29.700 0.019 0.000 0.768 92 E HN 0.300 nan 8.360 nan 0.000 0.457 93 L N 1.806 123.029 121.223 -0.000 0.000 2.046 93 L HA -0.199 4.141 4.340 0.000 0.000 0.208 93 L C 2.559 179.427 176.870 -0.003 0.000 1.077 93 L CA 0.949 55.784 54.840 -0.007 0.000 0.747 93 L CB -0.541 41.508 42.059 -0.018 0.000 0.896 93 L HN 0.248 nan 8.230 nan 0.000 0.432 94 N N 0.660 119.359 118.700 -0.001 0.000 2.223 94 N HA -0.257 4.483 4.740 0.000 0.000 0.185 94 N C 1.894 177.405 175.510 0.003 0.000 1.016 94 N CA 1.428 54.479 53.050 0.001 0.000 0.863 94 N CB 0.126 38.614 38.487 0.002 0.000 0.983 94 N HN 0.332 nan 8.380 nan 0.000 0.429 95 K N 0.350 120.752 120.400 0.004 0.000 2.076 95 K HA -0.081 4.239 4.320 0.000 0.000 0.204 95 K C 2.213 178.817 176.600 0.005 0.000 1.051 95 K CA 0.395 56.685 56.287 0.005 0.000 0.949 95 K CB -0.146 32.358 32.500 0.006 0.000 0.726 95 K HN 0.076 nan 8.250 nan 0.000 0.443 96 L N 1.308 122.534 121.223 0.005 0.000 2.042 96 L HA -0.100 4.240 4.340 0.000 0.000 0.210 96 L C 1.177 178.050 176.870 0.004 0.000 1.076 96 L CA 1.770 56.613 54.840 0.006 0.000 0.749 96 L CB -0.139 41.923 42.059 0.004 0.000 0.893 96 L HN 0.180 nan 8.230 nan 0.000 0.432 97 L N -0.493 120.731 121.223 0.002 0.000 2.912 97 L HA 0.281 4.621 4.340 0.000 0.000 0.240 97 L C 1.956 178.828 176.870 0.003 0.000 1.262 97 L CA 0.229 55.070 54.840 0.002 0.000 1.058 97 L CB -0.641 41.418 42.059 0.000 0.000 1.383 97 L HN 0.280 nan 8.230 nan 0.000 0.512 98 G N 0.680 109.483 108.800 0.004 0.000 2.462 98 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 98 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 98 G C 1.328 176.230 174.900 0.004 0.000 1.121 98 G CA 0.441 45.543 45.100 0.004 0.000 0.758 98 G HN 0.395 nan 8.290 nan 0.000 0.559 99 K N -0.076 120.327 120.400 0.005 0.000 2.498 99 K HA 0.368 4.688 4.320 0.000 0.000 0.207 99 K C -0.597 176.007 176.600 0.006 0.000 1.033 99 K CA -0.329 55.962 56.287 0.005 0.000 1.138 99 K CB 1.490 33.993 32.500 0.007 0.000 0.860 99 K HN 0.083 nan 8.250 nan 0.000 0.490 100 V N 1.262 121.179 119.914 0.005 0.000 2.472 100 V HA 0.216 4.336 4.120 0.000 0.000 0.290 100 V C 0.024 176.120 176.094 0.003 0.000 1.037 100 V CA -0.528 61.775 62.300 0.005 0.000 0.908 100 V CB 1.844 33.670 31.823 0.005 0.000 0.985 100 V HN 0.122 nan 8.190 nan 0.000 0.454 101 T N 6.013 120.569 114.554 0.003 0.000 2.770 101 T HA 0.509 4.859 4.350 0.000 0.000 0.283 101 T C -0.286 174.414 174.700 0.001 0.000 0.988 101 T CA -0.281 61.820 62.100 0.001 0.000 0.957 101 T CB 0.693 69.562 68.868 0.001 0.000 0.930 101 T HN 0.279 nan 8.240 nan 0.000 0.443 102 I N 3.353 123.922 120.570 -0.002 0.000 2.301 102 I HA 0.337 4.508 4.170 0.000 0.000 0.292 102 I C 1.031 177.143 176.117 -0.008 0.000 1.046 102 I CA -1.018 60.280 61.300 -0.004 0.000 1.282 102 I CB -0.023 37.974 38.000 -0.006 0.000 1.409 102 I HN 0.683 nan 8.210 nan 0.000 0.484 103 A N 6.876 129.692 122.820 -0.007 0.000 2.540 103 A HA 0.072 4.392 4.320 0.000 0.000 0.239 103 A C 1.019 178.593 177.584 -0.016 0.000 1.061 103 A CA 0.137 52.169 52.037 -0.009 0.000 0.758 103 A CB 0.065 19.061 19.000 -0.007 0.000 0.991 103 A HN 0.792 nan 8.150 nan 0.000 0.502 104 Q N 0.185 119.974 119.800 -0.018 0.000 2.480 104 Q HA -0.211 4.129 4.340 0.000 0.000 0.265 104 Q C 1.026 177.005 176.000 -0.036 0.000 1.072 104 Q CA 1.312 57.099 55.803 -0.027 0.000 1.018 104 Q CB -2.095 26.625 28.738 -0.030 0.000 1.433 104 Q HN 1.257 nan 8.270 nan 0.000 0.513 105 G N -0.705 108.078 108.800 -0.028 0.000 2.662 105 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 105 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 105 G C 0.911 175.795 174.900 -0.026 0.000 1.141 105 G CA 1.025 46.106 45.100 -0.030 0.000 0.797 105 G HN 0.910 nan 8.290 nan 0.000 0.531 106 G N -1.252 107.535 108.800 -0.020 0.000 2.601 106 G HA2 -0.058 3.902 3.960 0.000 0.000 0.252 106 G HA3 -0.058 3.902 3.960 0.000 0.000 0.252 106 G C -0.458 174.436 174.900 -0.009 0.000 1.294 106 G CA -0.096 44.995 45.100 -0.015 0.000 0.912 106 G HN 0.957 nan 8.290 nan 0.000 0.574 107 V N 0.088 119.999 119.914 -0.005 0.000 3.102 107 V HA 0.645 4.765 4.120 0.000 0.000 0.312 107 V C 0.641 176.736 176.094 0.001 0.000 1.135 107 V CA -0.866 61.434 62.300 -0.002 0.000 1.022 107 V CB 1.917 33.739 31.823 -0.001 0.000 1.056 107 V HN 0.792 nan 8.190 nan 0.000 0.436 108 L N 3.617 124.843 121.223 0.003 0.000 2.416 108 L HA 0.312 4.652 4.340 0.000 0.000 0.272 108 L C -2.129 174.744 176.870 0.005 0.000 1.161 108 L CA -1.355 53.489 54.840 0.006 0.000 0.845 108 L CB 1.061 43.123 42.059 0.006 0.000 1.119 108 L HN 0.483 nan 8.230 nan 0.000 0.464 109 P HA 0.134 nan 4.420 nan 0.000 0.270 109 P C -1.146 176.157 177.300 0.005 0.000 1.242 109 P CA 0.119 63.223 63.100 0.006 0.000 0.768 109 P CB 0.337 32.042 31.700 0.008 0.000 0.820 110 N N 3.325 122.027 118.700 0.004 0.000 2.777 110 N HA 0.282 5.022 4.740 0.000 0.000 0.260 110 N C -1.732 173.780 175.510 0.003 0.000 1.113 110 N CA -0.336 52.716 53.050 0.004 0.000 0.996 110 N CB 0.742 39.232 38.487 0.004 0.000 1.584 110 N HN 0.086 nan 8.380 nan 0.000 0.573 111 I N 1.923 122.494 120.570 0.003 0.000 2.404 111 I HA 0.350 4.520 4.170 0.000 0.000 0.293 111 I C 0.082 176.200 176.117 0.002 0.000 0.992 111 I CA -1.053 60.249 61.300 0.002 0.000 1.149 111 I CB 1.742 39.744 38.000 0.002 0.000 1.315 111 I HN 0.321 nan 8.210 nan 0.000 0.446 112 Q N 3.759 123.560 119.800 0.002 0.000 2.263 112 Q HA 0.036 4.376 4.340 0.000 0.000 0.289 112 Q C 1.098 177.099 176.000 0.002 0.000 1.061 112 Q CA 0.114 55.918 55.803 0.002 0.000 0.927 112 Q CB 0.913 29.651 28.738 0.002 0.000 1.154 112 Q HN 0.876 nan 8.270 nan 0.000 0.378 113 A N 4.083 126.904 122.820 0.002 0.000 1.927 113 A HA -0.217 4.104 4.320 0.000 0.000 0.220 113 A C 1.899 179.483 177.584 0.001 0.000 1.185 113 A CA 2.048 54.086 52.037 0.002 0.000 0.639 113 A CB -0.560 18.441 19.000 0.002 0.000 0.820 113 A HN 0.595 nan 8.150 nan 0.000 0.451 114 V N -0.095 119.820 119.914 0.001 0.000 2.546 114 V HA -0.282 3.838 4.120 0.000 0.000 0.254 114 V C 2.277 178.371 176.094 0.001 0.000 1.076 114 V CA 1.988 64.289 62.300 0.001 0.000 1.087 114 V CB -0.955 30.868 31.823 0.001 0.000 0.674 114 V HN 0.594 nan 8.190 nan 0.000 0.470 115 L N -1.076 120.148 121.223 0.001 0.000 2.446 115 L HA 0.201 4.541 4.340 0.000 0.000 0.219 115 L C 0.899 177.769 176.870 0.001 0.000 1.116 115 L CA 0.230 55.070 54.840 0.001 0.000 0.844 115 L CB -0.257 41.803 42.059 0.001 0.000 0.970 115 L HN 0.245 nan 8.230 nan 0.000 0.457 116 L N 0.864 122.088 121.223 0.001 0.000 2.439 116 L HA 0.296 4.636 4.340 0.000 0.000 0.261 116 L C -1.736 175.135 176.870 0.001 0.000 1.153 116 L CA -1.856 52.985 54.840 0.001 0.000 0.808 116 L CB 0.058 42.117 42.059 0.001 0.000 1.126 116 L HN -0.106 nan 8.230 nan 0.000 0.460 117 P HA 0.086 nan 4.420 nan 0.000 0.274 117 P C -0.512 176.789 177.300 0.001 0.000 1.231 117 P CA -0.573 62.528 63.100 0.001 0.000 0.790 117 P CB 0.883 32.584 31.700 0.001 0.000 0.951 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543