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 1hnw_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 R N 1.269 121.780 120.500 0.020 0.000 2.652 3 R HA 0.751 5.091 4.340 0.000 0.000 0.272 3 R C 0.078 176.389 176.300 0.017 0.000 1.162 3 R CA 0.098 56.211 56.100 0.022 0.000 1.199 3 R CB 0.438 30.757 30.300 0.032 0.000 1.166 3 R HN 0.375 nan 8.270 nan 0.000 0.597 4 S N -1.041 114.670 115.700 0.018 0.000 2.658 4 S HA 0.200 4.670 4.470 0.000 0.000 0.312 4 S C -0.524 174.086 174.600 0.018 0.000 1.006 4 S CA -0.925 57.284 58.200 0.016 0.000 0.855 4 S CB 0.616 63.823 63.200 0.012 0.000 1.053 4 S HN 0.519 nan 8.310 nan 0.000 0.455 5 L N 1.468 122.705 121.223 0.022 0.000 2.675 5 L HA 0.546 4.886 4.340 0.000 0.000 0.178 5 L C 1.429 178.314 176.870 0.024 0.000 1.135 5 L CA 0.094 54.951 54.840 0.027 0.000 0.855 5 L CB -0.119 41.968 42.059 0.047 0.000 1.235 5 L HN 0.995 nan 8.230 nan 0.000 0.499 6 K N -0.731 119.684 120.400 0.025 0.000 8.067 6 K HA -0.054 4.266 4.320 0.000 0.000 0.189 6 K C -0.996 175.616 176.600 0.021 0.000 1.601 6 K CA 0.361 56.660 56.287 0.020 0.000 0.933 6 K CB -0.184 32.328 32.500 0.020 0.000 0.368 6 K HN 0.124 nan 8.250 nan 0.000 0.418 7 K N 0.018 120.434 120.400 0.026 0.000 2.761 7 K HA 0.569 4.889 4.320 0.000 0.000 0.257 7 K C -0.410 176.210 176.600 0.032 0.000 1.053 7 K CA -0.068 56.233 56.287 0.024 0.000 1.035 7 K CB 1.715 34.225 32.500 0.017 0.000 1.267 7 K HN 0.570 nan 8.250 nan 0.000 0.505 8 G N 1.675 110.496 108.800 0.036 0.000 2.419 8 G HA2 -0.072 3.888 3.960 0.000 0.000 0.228 8 G HA3 -0.072 3.888 3.960 0.000 0.000 0.228 8 G C -0.263 174.675 174.900 0.064 0.000 1.177 8 G CA -0.679 44.447 45.100 0.043 0.000 0.876 8 G HN 0.414 nan 8.290 nan 0.000 0.493 9 V N 0.983 120.926 119.914 0.048 0.000 3.036 9 V HA -0.111 4.009 4.120 0.000 0.000 0.283 9 V C 1.105 177.241 176.094 0.071 0.000 1.064 9 V CA 0.816 63.151 62.300 0.058 0.000 1.222 9 V CB -0.820 31.015 31.823 0.020 0.000 0.785 9 V HN 0.529 nan 8.190 nan 0.000 0.433 10 F N 6.265 126.216 119.950 0.000 0.000 2.518 10 F HA 0.476 5.003 4.527 0.000 0.000 0.359 10 F C 0.259 176.057 175.800 -0.003 0.000 1.118 10 F CA 0.159 58.158 58.000 -0.002 0.000 1.287 10 F CB 0.805 39.809 39.000 0.006 0.000 1.132 10 F HN 0.234 nan 8.300 nan 0.000 0.587 11 V N 4.897 124.235 119.914 -0.961 0.000 2.671 11 V HA 0.076 4.196 4.120 0.000 0.000 0.292 11 V C -1.103 174.493 176.094 -0.831 0.000 1.115 11 V CA -1.191 60.767 62.300 -0.570 0.000 0.918 11 V CB 1.556 33.211 31.823 -0.281 0.000 1.036 11 V HN 0.642 nan 8.190 nan 0.000 0.445 12 D N 3.013 123.111 120.400 -0.504 0.000 2.455 12 D HA 0.198 4.838 4.640 0.000 0.000 0.241 12 D C 0.409 176.434 176.300 -0.459 0.000 1.138 12 D CA 0.255 53.994 54.000 -0.435 0.000 0.877 12 D CB 0.886 41.583 40.800 -0.173 0.000 1.187 12 D HN 0.789 nan 8.370 nan 0.000 0.451 13 D N 1.214 121.317 120.400 -0.495 0.000 2.413 13 D HA -0.049 4.591 4.640 0.000 0.000 0.237 13 D C 0.612 176.783 176.300 -0.214 0.000 1.171 13 D CA 0.045 53.864 54.000 -0.302 0.000 0.839 13 D CB -0.098 40.574 40.800 -0.214 0.000 0.950 13 D HN 0.442 nan 8.370 nan 0.000 0.499 14 H N 0.513 119.574 119.070 -0.015 0.000 2.343 14 H HA 0.031 4.587 4.556 0.000 0.000 0.303 14 H C 1.896 177.219 175.328 -0.008 0.000 1.068 14 H CA 1.148 57.197 56.048 0.001 0.000 1.359 14 H CB -0.082 29.701 29.762 0.035 0.000 1.402 14 H HN 0.260 nan 8.280 nan 0.000 0.515 15 L N -0.707 120.574 121.223 0.095 0.000 2.375 15 L HA 0.101 4.441 4.340 0.000 0.000 0.215 15 L C 2.194 179.040 176.870 -0.040 0.000 1.108 15 L CA 0.765 55.620 54.840 0.026 0.000 0.830 15 L CB -1.257 40.824 42.059 0.037 0.000 0.959 15 L HN -0.013 nan 8.230 nan 0.000 0.457 16 L N 1.657 122.838 121.223 -0.070 0.000 1.948 16 L HA -0.161 4.179 4.340 0.000 0.000 0.212 16 L C 2.694 179.524 176.870 -0.067 0.000 1.074 16 L CA 2.276 57.064 54.840 -0.086 0.000 0.753 16 L CB -1.020 40.961 42.059 -0.130 0.000 0.888 16 L HN 0.683 nan 8.230 nan 0.000 0.432 17 E N -0.767 119.396 120.200 -0.062 0.000 2.515 17 E HA -0.242 4.108 4.350 0.000 0.000 0.201 17 E C 1.744 178.325 176.600 -0.033 0.000 1.071 17 E CA 0.957 57.331 56.400 -0.043 0.000 0.880 17 E CB -0.323 29.355 29.700 -0.037 0.000 0.828 17 E HN 0.552 nan 8.360 nan 0.000 0.540 18 K N 0.824 121.202 120.400 -0.038 0.000 2.367 18 K HA 0.062 4.382 4.320 0.000 0.000 0.195 18 K C 1.729 178.277 176.600 -0.088 0.000 1.060 18 K CA 0.289 56.551 56.287 -0.042 0.000 1.022 18 K CB 0.723 33.211 32.500 -0.021 0.000 0.894 18 K HN 0.107 nan 8.250 nan 0.000 0.540 19 V N 1.612 121.464 119.914 -0.104 0.000 2.535 19 V HA -0.107 4.013 4.120 0.000 0.000 0.246 19 V C 1.686 177.730 176.094 -0.082 0.000 1.045 19 V CA 1.094 63.285 62.300 -0.183 0.000 1.058 19 V CB 0.022 31.759 31.823 -0.144 0.000 0.689 19 V HN 0.363 nan 8.190 nan 0.000 0.461 20 L N -1.065 120.140 121.223 -0.030 0.000 2.341 20 L HA 0.231 4.571 4.340 0.000 0.000 0.214 20 L C 2.085 178.960 176.870 0.008 0.000 1.115 20 L CA 1.303 56.148 54.840 0.009 0.000 0.820 20 L CB -1.467 40.590 42.059 -0.003 0.000 0.944 20 L HN 0.215 nan 8.230 nan 0.000 0.452 21 E N 0.516 120.709 120.200 -0.011 0.000 2.510 21 E HA -0.065 4.285 4.350 0.000 0.000 0.202 21 E C 1.744 178.348 176.600 0.006 0.000 1.072 21 E CA 0.721 57.117 56.400 -0.006 0.000 0.883 21 E CB -0.100 29.592 29.700 -0.014 0.000 0.818 21 E HN 0.616 nan 8.360 nan 0.000 0.548 22 L N -0.297 120.938 121.223 0.020 0.000 2.537 22 L HA 0.076 4.416 4.340 0.000 0.000 0.224 22 L C 1.389 178.315 176.870 0.093 0.000 1.065 22 L CA -0.059 54.816 54.840 0.059 0.000 0.860 22 L CB 0.029 42.131 42.059 0.071 0.000 1.086 22 L HN -0.076 nan 8.230 nan 0.000 0.482 23 N N 1.080 119.838 118.700 0.097 0.000 2.609 23 N HA -0.028 4.712 4.740 0.000 0.000 0.190 23 N C 1.449 176.976 175.510 0.029 0.000 1.157 23 N CA 0.942 54.033 53.050 0.069 0.000 0.918 23 N CB 0.233 38.759 38.487 0.064 0.000 0.978 23 N HN 0.331 nan 8.380 nan 0.000 0.448 24 A N 1.023 123.859 122.820 0.025 0.000 1.862 24 A HA 0.026 4.346 4.320 0.000 0.000 0.211 24 A C 1.442 179.033 177.584 0.011 0.000 1.220 24 A CA 0.766 52.811 52.037 0.013 0.000 0.616 24 A CB 0.018 19.023 19.000 0.009 0.000 0.878 24 A HN 0.087 nan 8.150 nan 0.000 0.453 25 K N 0.215 120.624 120.400 0.016 0.000 2.596 25 K HA 0.452 4.772 4.320 0.000 0.000 0.211 25 K C 0.907 177.514 176.600 0.013 0.000 1.046 25 K CA 0.619 56.913 56.287 0.012 0.000 1.202 25 K CB -0.075 32.433 32.500 0.013 0.000 0.925 25 K HN 0.692 nan 8.250 nan 0.000 0.486 26 G N 0.110 108.916 108.800 0.010 0.000 3.675 26 G HA2 -0.257 3.703 3.960 0.000 0.000 0.275 26 G HA3 -0.257 3.703 3.960 0.000 0.000 0.275 26 G C -0.178 174.721 174.900 -0.002 0.000 1.648 26 G CA -0.134 44.962 45.100 -0.006 0.000 1.093 26 G HN 0.235 nan 8.290 nan 0.000 0.617 27 E N 0.308 120.513 120.200 0.010 0.000 2.524 27 E HA 0.752 5.102 4.350 0.000 0.000 0.219 27 E C -0.323 176.363 176.600 0.144 0.000 0.776 27 E CA -0.570 55.866 56.400 0.061 0.000 0.944 27 E CB 1.591 31.234 29.700 -0.094 0.000 1.719 27 E HN 0.704 nan 8.360 nan 0.000 0.384 28 K N 0.364 120.870 120.400 0.177 0.000 2.589 28 K HA 0.277 4.597 4.320 0.000 0.000 0.265 28 K C -1.360 175.293 176.600 0.087 0.000 0.935 28 K CA -0.398 55.949 56.287 0.100 0.000 0.850 28 K CB 1.480 34.017 32.500 0.062 0.000 1.372 28 K HN 0.226 nan 8.250 nan 0.000 0.420 29 R N 4.056 124.584 120.500 0.047 0.000 2.325 29 R HA 0.365 4.705 4.340 0.000 0.000 0.323 29 R C -0.331 175.982 176.300 0.022 0.000 1.177 29 R CA -0.251 55.871 56.100 0.037 0.000 1.018 29 R CB -0.247 30.070 30.300 0.029 0.000 1.070 29 R HN 0.570 nan 8.270 nan 0.000 0.495 30 L N 2.271 123.506 121.223 0.021 0.000 0.584 30 L HA -0.226 4.114 4.340 0.000 0.000 0.356 30 L C -0.953 175.899 176.870 -0.030 0.000 1.004 30 L CA 0.171 55.009 54.840 -0.002 0.000 1.223 30 L CB -0.187 41.869 42.059 -0.005 0.000 0.013 30 L HN 0.545 nan 8.230 nan 0.000 0.091 31 I N 1.372 121.917 120.570 -0.042 0.000 2.984 31 I HA 0.434 4.604 4.170 0.000 0.000 0.303 31 I C -0.991 175.098 176.117 -0.047 0.000 1.381 31 I CA -0.512 60.757 61.300 -0.053 0.000 0.988 31 I CB 2.162 40.111 38.000 -0.085 0.000 1.307 31 I HN 0.640 nan 8.210 nan 0.000 0.460 32 K N 1.519 121.893 120.400 -0.043 0.000 2.740 32 K HA 0.651 4.971 4.320 0.000 0.000 0.246 32 K C -1.273 175.357 176.600 0.050 0.000 1.021 32 K CA -0.529 55.703 56.287 -0.091 0.000 1.021 32 K CB 1.325 33.580 32.500 -0.409 0.000 1.233 32 K HN 0.475 nan 8.250 nan 0.000 0.497 33 T N 1.041 115.672 114.554 0.129 0.000 2.945 33 T HA 0.290 4.640 4.350 0.000 0.000 0.286 33 T C 0.001 174.862 174.700 0.268 0.000 1.025 33 T CA -0.722 61.545 62.100 0.277 0.000 1.039 33 T CB 1.001 70.002 68.868 0.222 0.000 1.068 33 T HN 0.597 nan 8.240 nan 0.000 0.497 34 W N 0.832 122.189 121.300 0.096 0.000 3.278 34 W HA 0.171 4.831 4.660 -0.000 0.000 0.308 34 W C 1.210 177.801 176.519 0.120 0.000 1.253 34 W CA -0.345 57.042 57.345 0.070 0.000 1.759 34 W CB 0.451 29.882 29.460 -0.048 0.000 1.093 34 W HN 0.487 nan 8.180 nan 0.000 0.648 35 S N 2.215 118.125 115.700 0.350 0.000 3.483 35 S HA 0.067 4.537 4.470 0.000 0.000 0.274 35 S C 1.397 176.132 174.600 0.225 0.000 1.289 35 S CA -0.374 58.009 58.200 0.305 0.000 0.938 35 S CB -0.214 63.202 63.200 0.361 0.000 1.453 35 S HN 0.308 nan 8.310 nan 0.000 0.494 36 R N 3.171 123.790 120.500 0.198 0.000 2.310 36 R HA 0.203 4.543 4.340 0.000 0.000 0.202 36 R C 1.186 177.584 176.300 0.164 0.000 0.933 36 R CA -0.221 55.976 56.100 0.161 0.000 1.054 36 R CB -0.079 30.299 30.300 0.131 0.000 0.985 36 R HN 0.342 nan 8.270 nan 0.000 0.489 37 R N 1.585 122.195 120.500 0.183 0.000 2.115 37 R HA 0.002 4.342 4.340 0.000 0.000 0.226 37 R C 0.900 177.347 176.300 0.244 0.000 1.100 37 R CA 1.020 57.222 56.100 0.171 0.000 0.980 37 R CB -0.328 30.064 30.300 0.154 0.000 0.875 37 R HN 0.351 nan 8.270 nan 0.000 0.445 38 S N 0.932 116.798 115.700 0.277 0.000 2.572 38 S HA 0.103 4.573 4.470 0.000 0.000 0.279 38 S C 0.221 174.931 174.600 0.183 0.000 1.341 38 S CA -0.419 57.937 58.200 0.260 0.000 1.043 38 S CB 1.117 64.400 63.200 0.138 0.000 0.887 38 S HN 0.018 nan 8.310 nan 0.000 0.516 39 T N 2.756 117.405 114.554 0.159 0.000 2.913 39 T HA 0.411 4.761 4.350 0.000 0.000 0.287 39 T C 0.281 175.015 174.700 0.057 0.000 1.008 39 T CA -0.469 61.698 62.100 0.112 0.000 1.067 39 T CB 0.266 69.191 68.868 0.095 0.000 0.996 39 T HN 0.572 nan 8.240 nan 0.000 0.513 40 I N 2.757 123.355 120.570 0.046 0.000 2.385 40 I HA 0.455 4.625 4.170 0.000 0.000 0.294 40 I C 0.072 176.186 176.117 -0.005 0.000 0.988 40 I CA -0.756 60.548 61.300 0.007 0.000 1.265 40 I CB 1.363 39.352 38.000 -0.018 0.000 1.388 40 I HN 0.366 nan 8.210 nan 0.000 0.480 41 V N 3.526 123.430 119.914 -0.015 0.000 3.074 41 V HA 0.488 4.608 4.120 0.000 0.000 0.314 41 V C -2.296 173.789 176.094 -0.014 0.000 1.117 41 V CA -1.837 60.453 62.300 -0.017 0.000 1.014 41 V CB 1.195 33.004 31.823 -0.023 0.000 1.057 41 V HN 0.443 nan 8.190 nan 0.000 0.438 42 P HA -0.247 nan 4.420 nan 0.000 0.219 42 P C 1.509 178.804 177.300 -0.008 0.000 1.161 42 P CA 2.409 65.502 63.100 -0.011 0.000 0.909 42 P CB 0.023 31.717 31.700 -0.010 0.000 0.793 43 E N -0.646 119.553 120.200 -0.001 0.000 2.208 43 E HA -0.235 4.115 4.350 0.000 0.000 0.202 43 E C 1.894 178.533 176.600 0.065 0.000 1.014 43 E CA 1.508 57.919 56.400 0.018 0.000 0.819 43 E CB -1.349 28.358 29.700 0.012 0.000 0.735 43 E HN 0.399 nan 8.360 nan 0.000 0.469 44 M N 0.996 120.624 119.600 0.047 0.000 2.254 44 M HA -0.025 4.455 4.480 0.000 0.000 0.265 44 M C 0.813 177.141 176.300 0.046 0.000 1.066 44 M CA 0.276 55.625 55.300 0.082 0.000 1.123 44 M CB -0.027 32.574 32.600 0.002 0.000 1.388 44 M HN -0.169 nan 8.290 nan 0.000 0.425 45 V N 1.048 120.947 119.914 -0.026 0.000 3.239 45 V HA -0.107 4.013 4.120 0.000 0.000 0.297 45 V C 1.573 177.557 176.094 -0.184 0.000 1.206 45 V CA 1.479 63.730 62.300 -0.083 0.000 1.325 45 V CB -0.320 31.474 31.823 -0.049 0.000 0.981 45 V HN 0.824 nan 8.190 nan 0.000 0.513 46 G N 1.515 110.157 108.800 -0.264 0.000 2.480 46 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 46 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 46 G C 0.410 174.978 174.900 -0.553 0.000 1.073 46 G CA 0.559 45.422 45.100 -0.395 0.000 0.643 46 G HN 0.810 nan 8.290 nan 0.000 0.525 47 H N 0.552 119.423 119.070 -0.333 0.000 2.598 47 H HA 0.502 5.058 4.556 0.000 0.000 0.371 47 H C 0.079 175.207 175.328 -0.335 0.000 1.468 47 H CA 1.213 57.100 56.048 -0.269 0.000 1.454 47 H CB 0.515 30.180 29.762 -0.161 0.000 1.579 47 H HN 0.165 nan 8.280 nan 0.000 0.611 48 T N 2.300 116.851 114.554 -0.005 0.000 3.077 48 T HA 0.345 4.695 4.350 0.000 0.000 0.359 48 T C 0.342 175.033 174.700 -0.016 0.000 1.108 48 T CA -0.467 61.610 62.100 -0.039 0.000 1.170 48 T CB -0.153 68.717 68.868 0.002 0.000 1.045 48 T HN 0.266 nan 8.240 nan 0.000 0.505 49 I N 2.478 123.032 120.570 -0.026 0.000 2.331 49 I HA 0.584 4.754 4.170 0.000 0.000 0.292 49 I C 0.682 176.809 176.117 0.018 0.000 0.998 49 I CA -0.870 60.419 61.300 -0.017 0.000 1.267 49 I CB 1.172 39.156 38.000 -0.025 0.000 1.386 49 I HN 0.527 nan 8.210 nan 0.000 0.476 50 A N 7.098 129.938 122.820 0.033 0.000 2.289 50 A HA 0.663 4.983 4.320 0.000 0.000 0.298 50 A C -0.179 177.487 177.584 0.137 0.000 1.208 50 A CA -0.419 51.667 52.037 0.082 0.000 0.845 50 A CB 0.451 19.494 19.000 0.072 0.000 1.125 50 A HN 0.504 nan 8.150 nan 0.000 0.517 51 V N 1.828 121.799 119.914 0.095 0.000 2.834 51 V HA 0.301 4.421 4.120 0.000 0.000 0.313 51 V C -0.443 175.587 176.094 -0.106 0.000 1.060 51 V CA -0.730 61.593 62.300 0.038 0.000 0.989 51 V CB 1.321 33.175 31.823 0.052 0.000 1.041 51 V HN 0.754 nan 8.190 nan 0.000 0.459 52 Y N 1.586 121.628 120.300 -0.430 0.000 2.313 52 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 52 Y C 1.238 176.953 175.900 -0.308 0.000 1.071 52 Y CA -0.798 56.911 58.100 -0.652 0.000 1.169 52 Y CB 1.102 39.029 38.460 -0.888 0.000 1.192 52 Y HN 0.695 nan 8.280 nan 0.000 0.487 53 N N 2.401 120.724 118.700 -0.627 0.000 2.415 53 N HA 0.114 4.854 4.740 0.000 0.000 0.176 53 N C 0.860 176.055 175.510 -0.525 0.000 1.042 53 N CA 0.604 53.398 53.050 -0.427 0.000 0.902 53 N CB 0.327 38.612 38.487 -0.337 0.000 0.986 53 N HN 0.982 nan 8.380 nan 0.000 0.447 54 G N 0.964 109.084 108.800 -1.134 0.000 2.205 54 G HA2 -0.207 3.753 3.960 0.000 0.000 0.180 54 G HA3 -0.207 3.753 3.960 0.000 0.000 0.180 54 G C 0.666 175.072 174.900 -0.824 0.000 1.004 54 G CA 0.348 44.967 45.100 -0.801 0.000 0.670 54 G HN 0.317 nan 8.290 nan 0.000 0.496 55 K N -1.270 118.550 120.400 -0.967 0.000 2.735 55 K HA 0.263 4.583 4.320 0.000 0.000 0.197 55 K C 0.245 176.643 176.600 -0.336 0.000 1.468 55 K CA 0.091 56.114 56.287 -0.441 0.000 1.109 55 K CB 0.254 32.615 32.500 -0.231 0.000 1.732 55 K HN 0.204 nan 8.250 nan 0.000 0.541 56 Q N 0.138 119.701 119.800 -0.395 0.000 2.333 56 Q HA 0.276 4.616 4.340 0.000 0.000 0.266 56 Q C -0.904 174.960 176.000 -0.226 0.000 1.053 56 Q CA -0.419 55.282 55.803 -0.170 0.000 0.890 56 Q CB 1.328 30.007 28.738 -0.097 0.000 1.337 56 Q HN 0.289 nan 8.270 nan 0.000 0.474 57 H N 0.968 120.034 119.070 -0.006 0.000 2.736 57 H HA 0.298 4.854 4.556 0.000 0.000 0.271 57 H C -0.645 174.668 175.328 -0.025 0.000 1.184 57 H CA -0.264 55.770 56.048 -0.024 0.000 1.378 57 H CB 0.699 30.426 29.762 -0.059 0.000 1.428 57 H HN 0.284 nan 8.280 nan 0.000 0.500 58 V N 2.766 122.707 119.914 0.045 0.000 2.461 58 V HA 0.377 4.497 4.120 0.000 0.000 0.275 58 V C -2.351 173.783 176.094 0.067 0.000 1.047 58 V CA -2.042 60.287 62.300 0.047 0.000 0.955 58 V CB 1.249 33.085 31.823 0.022 0.000 0.988 58 V HN 0.404 nan 8.190 nan 0.000 0.471 59 P HA 0.268 nan 4.420 nan 0.000 0.271 59 P C -0.739 176.609 177.300 0.080 0.000 1.220 59 P CA -0.024 63.116 63.100 0.067 0.000 0.768 59 P CB 1.547 33.285 31.700 0.064 0.000 0.848 60 V N 5.191 125.148 119.914 0.073 0.000 2.482 60 V HA 0.156 4.276 4.120 0.000 0.000 0.295 60 V C -0.401 175.737 176.094 0.073 0.000 1.026 60 V CA -0.829 61.520 62.300 0.083 0.000 0.856 60 V CB 1.258 33.112 31.823 0.052 0.000 1.001 60 V HN 0.468 nan 8.190 nan 0.000 0.424 61 Y N 5.812 126.115 120.300 0.004 0.000 2.480 61 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 61 Y C 0.101 175.977 175.900 -0.040 0.000 1.031 61 Y CA -0.283 57.815 58.100 -0.003 0.000 1.295 61 Y CB 0.942 39.407 38.460 0.008 0.000 1.162 61 Y HN 0.650 nan 8.280 nan 0.000 0.523 62 I N 7.638 128.095 120.570 -0.188 0.000 2.322 62 I HA 0.218 4.388 4.170 0.000 0.000 0.292 62 I C -0.215 175.872 176.117 -0.051 0.000 1.060 62 I CA 0.340 61.560 61.300 -0.135 0.000 1.309 62 I CB 0.133 38.034 38.000 -0.166 0.000 1.415 62 I HN 0.655 nan 8.210 nan 0.000 0.492 63 T N 4.870 119.484 114.554 0.101 0.000 2.910 63 T HA 0.240 4.590 4.350 0.000 0.000 0.279 63 T C 0.875 175.618 174.700 0.071 0.000 0.989 63 T CA -0.349 61.844 62.100 0.155 0.000 0.968 63 T CB 1.339 70.324 68.868 0.196 0.000 1.135 63 T HN 0.609 nan 8.240 nan 0.000 0.562 64 E N 1.509 121.753 120.200 0.073 0.000 2.015 64 E HA -0.164 4.186 4.350 0.000 0.000 0.191 64 E C 2.078 178.720 176.600 0.068 0.000 0.991 64 E CA 1.581 58.012 56.400 0.051 0.000 0.802 64 E CB -0.394 29.332 29.700 0.043 0.000 0.759 64 E HN 0.630 nan 8.360 nan 0.000 0.447 65 N N 1.247 119.998 118.700 0.086 0.000 2.242 65 N HA -0.251 4.489 4.740 0.000 0.000 0.191 65 N C 0.974 176.591 175.510 0.178 0.000 1.005 65 N CA 1.695 54.811 53.050 0.111 0.000 0.877 65 N CB -0.868 37.683 38.487 0.107 0.000 0.983 65 N HN 0.459 nan 8.380 nan 0.000 0.439 66 M N -1.465 118.249 119.600 0.189 0.000 3.371 66 M HA 0.442 4.922 4.480 0.000 0.000 0.212 66 M C -0.188 176.235 176.300 0.205 0.000 1.200 66 M CA -0.504 54.992 55.300 0.326 0.000 1.211 66 M CB 1.193 33.932 32.600 0.231 0.000 1.210 66 M HN -0.280 nan 8.290 nan 0.000 0.601 67 V N 1.145 121.134 119.914 0.126 0.000 2.693 67 V HA 0.159 4.279 4.120 0.000 0.000 0.223 67 V C 2.415 178.493 176.094 -0.025 0.000 1.131 67 V CA 1.889 64.204 62.300 0.025 0.000 1.177 67 V CB -0.868 30.954 31.823 -0.002 0.000 0.852 67 V HN 0.812 nan 8.190 nan 0.000 0.507 68 G N 0.609 109.335 108.800 -0.124 0.000 2.717 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.224 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.224 68 G C 0.768 175.597 174.900 -0.119 0.000 1.088 68 G CA 1.321 46.328 45.100 -0.155 0.000 0.734 68 G HN 0.604 nan 8.290 nan 0.000 0.616 69 H N 0.222 119.374 119.070 0.136 0.000 2.355 69 H HA 0.255 4.811 4.556 0.000 0.000 0.367 69 H C 0.189 175.629 175.328 0.186 0.000 1.912 69 H CA 0.472 56.647 56.048 0.211 0.000 1.424 69 H CB 0.180 30.201 29.762 0.431 0.000 1.612 69 H HN 0.194 nan 8.280 nan 0.000 0.557 70 K N 1.210 121.857 120.400 0.412 0.000 2.690 70 K HA 0.159 4.479 4.320 0.000 0.000 0.243 70 K C 0.704 177.487 176.600 0.304 0.000 0.982 70 K CA -0.382 56.066 56.287 0.267 0.000 0.955 70 K CB 1.862 34.487 32.500 0.208 0.000 1.185 70 K HN 0.181 nan 8.250 nan 0.000 0.467 71 L N 1.477 122.819 121.223 0.197 0.000 2.443 71 L HA -0.419 3.921 4.340 0.000 0.000 0.228 71 L C 2.298 179.356 176.870 0.313 0.000 1.137 71 L CA 2.496 57.442 54.840 0.177 0.000 0.859 71 L CB -1.623 40.491 42.059 0.092 0.000 0.949 71 L HN 0.989 nan 8.230 nan 0.000 0.449 72 G N -1.163 107.771 108.800 0.222 0.000 2.547 72 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 72 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 72 G C 1.360 176.351 174.900 0.152 0.000 1.140 72 G CA 1.226 46.423 45.100 0.161 0.000 0.760 72 G HN 0.629 nan 8.290 nan 0.000 0.583 73 E N -0.397 119.916 120.200 0.187 0.000 2.267 73 E HA -0.106 4.244 4.350 0.000 0.000 0.197 73 E C 1.330 177.773 176.600 -0.262 0.000 0.998 73 E CA 0.690 57.052 56.400 -0.063 0.000 0.830 73 E CB -0.171 29.417 29.700 -0.187 0.000 0.751 73 E HN 0.621 nan 8.360 nan 0.000 0.491 74 F N -0.587 119.358 119.950 -0.008 0.000 2.641 74 F HA 0.330 4.857 4.527 0.000 0.000 0.302 74 F C 0.532 176.328 175.800 -0.007 0.000 1.098 74 F CA -0.361 57.633 58.000 -0.010 0.000 1.318 74 F CB 0.740 39.745 39.000 0.007 0.000 1.035 74 F HN -0.187 nan 8.300 nan 0.000 0.551 75 A N 2.121 125.015 122.820 0.122 0.000 2.842 75 A HA 0.476 4.796 4.320 0.000 0.000 0.339 75 A C -2.439 175.141 177.584 -0.006 0.000 1.177 75 A CA -1.437 50.630 52.037 0.050 0.000 0.797 75 A CB -0.304 18.721 19.000 0.043 0.000 1.094 75 A HN -0.091 nan 8.150 nan 0.000 0.474 76 P HA 0.008 nan 4.420 nan 0.000 0.264 76 P C 0.542 177.812 177.300 -0.050 0.000 1.183 76 P CA 0.605 63.681 63.100 -0.041 0.000 0.763 76 P CB 1.102 32.780 31.700 -0.037 0.000 0.807 77 T N 2.531 117.056 114.554 -0.049 0.000 2.914 77 T HA 0.042 4.392 4.350 0.000 0.000 0.240 77 T C 1.001 175.672 174.700 -0.047 0.000 1.025 77 T CA 0.520 62.585 62.100 -0.058 0.000 1.198 77 T CB -0.103 68.738 68.868 -0.046 0.000 0.892 77 T HN 0.372 nan 8.240 nan 0.000 0.417 78 R N 1.723 122.208 120.500 -0.026 0.000 2.539 78 R HA 0.379 4.719 4.340 0.000 0.000 0.275 78 R C -0.541 175.770 176.300 0.018 0.000 1.077 78 R CA 0.092 56.190 56.100 -0.002 0.000 1.097 78 R CB 0.668 30.976 30.300 0.013 0.000 1.018 78 R HN 0.209 nan 8.270 nan 0.000 0.483 79 T N 2.779 117.350 114.554 0.029 0.000 2.795 79 T HA 0.315 4.665 4.350 0.000 0.000 0.282 79 T C -1.271 173.488 174.700 0.098 0.000 0.980 79 T CA -0.403 61.721 62.100 0.041 0.000 1.012 79 T CB 0.624 69.493 68.868 0.002 0.000 0.936 79 T HN 0.443 nan 8.240 nan 0.000 0.457 80 Y N 2.834 123.118 120.300 -0.026 0.000 2.562 80 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 80 Y C 0.161 176.049 175.900 -0.020 0.000 1.045 80 Y CA -1.079 57.007 58.100 -0.023 0.000 1.028 80 Y CB 1.351 39.797 38.460 -0.023 0.000 1.297 80 Y HN 0.909 nan 8.280 nan 0.000 0.463 81 R N 0.000 120.010 120.500 -0.816 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.836 56.100 -0.439 0.000 0.921 81 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535