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 1mr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ECPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSHEES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 L N 1.478 122.709 121.223 0.013 0.000 2.381 2 L HA 0.696 5.040 4.340 0.007 0.000 0.268 2 L C -0.071 176.808 176.870 0.015 0.000 0.997 2 L CA -0.840 54.009 54.840 0.015 0.000 0.818 2 L CB 2.423 44.492 42.059 0.017 0.000 1.310 2 L HN 0.954 nan 8.230 nan 0.000 0.416 3 T N -2.530 112.034 114.554 0.016 0.000 2.788 3 T HA 0.103 4.457 4.350 0.007 0.000 0.280 3 T C 0.839 175.549 174.700 0.018 0.000 0.984 3 T CA -0.416 61.693 62.100 0.016 0.000 0.972 3 T CB 1.512 70.389 68.868 0.015 0.000 1.039 3 T HN 0.668 nan 8.240 nan 0.000 0.530 4 E N -0.155 120.055 120.200 0.017 0.000 2.153 4 E HA -0.057 4.297 4.350 0.007 0.000 0.194 4 E C 1.842 178.455 176.600 0.022 0.000 0.988 4 E CA 1.076 57.487 56.400 0.019 0.000 0.811 4 E CB -0.469 29.241 29.700 0.017 0.000 0.746 4 E HN 0.685 nan 8.360 nan 0.000 0.466 5 L N 0.065 121.301 121.223 0.021 0.000 2.072 5 L HA -0.107 4.237 4.340 0.007 0.000 0.205 5 L C 2.282 179.168 176.870 0.028 0.000 1.079 5 L CA 1.341 56.195 54.840 0.023 0.000 0.752 5 L CB -0.282 41.789 42.059 0.020 0.000 0.906 5 L HN 0.215 nan 8.230 nan 0.000 0.436 6 E N 0.020 120.236 120.200 0.026 0.000 2.077 6 E HA -0.247 4.107 4.350 0.007 0.000 0.193 6 E C 2.158 178.777 176.600 0.032 0.000 0.989 6 E CA 1.191 57.608 56.400 0.028 0.000 0.800 6 E CB 0.065 29.779 29.700 0.024 0.000 0.746 6 E HN 0.342 nan 8.360 nan 0.000 0.452 7 K N 0.379 120.797 120.400 0.030 0.000 2.026 7 K HA -0.133 4.191 4.320 0.007 0.000 0.208 7 K C 2.180 178.803 176.600 0.039 0.000 1.048 7 K CA 1.151 57.457 56.287 0.032 0.000 0.929 7 K CB -0.144 32.373 32.500 0.027 0.000 0.713 7 K HN 0.065 nan 8.250 nan 0.000 0.439 8 A N 1.134 123.977 122.820 0.038 0.000 1.902 8 A HA -0.139 4.185 4.320 0.007 0.000 0.217 8 A C 2.077 179.696 177.584 0.058 0.000 1.181 8 A CA 1.275 53.338 52.037 0.044 0.000 0.623 8 A CB -0.561 18.460 19.000 0.036 0.000 0.818 8 A HN 0.179 nan 8.150 nan 0.000 0.443 9 L N -0.597 120.661 121.223 0.058 0.000 2.109 9 L HA -0.151 4.193 4.340 0.007 0.000 0.207 9 L C 2.292 179.210 176.870 0.080 0.000 1.086 9 L CA 0.976 55.863 54.840 0.079 0.000 0.760 9 L CB -0.553 41.549 42.059 0.072 0.000 0.910 9 L HN 0.351 nan 8.230 nan 0.000 0.437 10 N N -0.509 118.226 118.700 0.058 0.000 2.120 10 N HA -0.193 4.551 4.740 0.007 0.000 0.188 10 N C 2.075 177.624 175.510 0.065 0.000 1.024 10 N CA 1.625 54.705 53.050 0.050 0.000 0.852 10 N CB -0.303 38.210 38.487 0.044 0.000 1.003 10 N HN 0.149 nan 8.380 nan 0.000 0.424 11 S N 0.338 116.080 115.700 0.070 0.000 2.382 11 S HA -0.001 4.473 4.470 0.007 0.000 0.228 11 S C 1.987 176.654 174.600 0.111 0.000 1.027 11 S CA 0.642 58.889 58.200 0.079 0.000 0.991 11 S CB -0.209 63.031 63.200 0.067 0.000 0.823 11 S HN 0.252 nan 8.310 nan 0.000 0.469 12 I N 0.767 121.418 120.570 0.134 0.000 2.252 12 I HA -0.117 4.057 4.170 0.007 0.000 0.245 12 I C 2.139 178.424 176.117 0.279 0.000 1.102 12 I CA 1.163 62.593 61.300 0.216 0.000 1.385 12 I CB -0.256 37.869 38.000 0.209 0.000 1.064 12 I HN 0.329 nan 8.210 nan 0.000 0.414 13 I N 0.497 121.165 120.570 0.165 0.000 2.315 13 I HA -0.288 3.886 4.170 0.007 0.000 0.248 13 I C 1.910 177.991 176.117 -0.060 0.000 1.117 13 I CA 1.255 62.527 61.300 -0.047 0.000 1.404 13 I CB -0.390 37.471 38.000 -0.233 0.000 1.071 13 I HN 0.209 nan 8.210 nan 0.000 0.419 14 D N 0.293 120.727 120.400 0.056 0.000 2.144 14 D HA -0.117 4.527 4.640 0.007 0.000 0.200 14 D C 2.346 178.701 176.300 0.092 0.000 0.978 14 D CA 1.012 55.070 54.000 0.097 0.000 0.833 14 D CB -0.155 40.700 40.800 0.092 0.000 0.961 14 D HN 0.117 nan 8.370 nan 0.000 0.470 15 V N 0.498 120.482 119.914 0.115 0.000 2.427 15 V HA -0.242 3.882 4.120 0.007 0.000 0.248 15 V C 2.110 178.257 176.094 0.088 0.000 1.051 15 V CA 1.224 63.609 62.300 0.141 0.000 1.048 15 V CB -0.554 31.381 31.823 0.186 0.000 0.666 15 V HN 0.214 nan 8.190 nan 0.000 0.456 16 Y N 0.961 121.156 120.300 -0.175 0.000 2.163 16 Y HA -0.230 4.324 4.550 0.006 0.000 0.288 16 Y C 2.484 178.241 175.900 -0.239 0.000 1.136 16 Y CA 2.044 59.868 58.100 -0.460 0.000 1.147 16 Y CB -0.490 37.624 38.460 -0.578 0.000 0.987 16 Y HN 0.400 nan 8.280 nan 0.000 0.509 17 H N -0.440 118.502 119.070 -0.213 0.000 2.524 17 H HA -0.074 4.486 4.556 0.007 0.000 0.282 17 H C 2.131 177.293 175.328 -0.277 0.000 1.016 17 H CA 0.758 56.574 56.048 -0.386 0.000 1.270 17 H CB 0.137 29.808 29.762 -0.151 0.000 1.394 17 H HN 0.297 nan 8.280 nan 0.000 0.568 18 K N 0.576 120.934 120.400 -0.070 0.000 2.097 18 K HA -0.171 4.153 4.320 0.007 0.000 0.206 18 K C 0.836 177.184 176.600 -0.420 0.000 1.049 18 K CA 1.424 57.594 56.287 -0.195 0.000 0.933 18 K CB 0.117 32.502 32.500 -0.191 0.000 0.717 18 K HN 0.316 nan 8.250 nan 0.000 0.442 19 Y N -0.135 120.010 120.300 -0.258 0.000 2.503 19 Y HA 0.028 4.582 4.550 0.006 0.000 0.277 19 Y C 2.507 178.207 175.900 -0.334 0.000 1.102 19 Y CA 0.739 58.681 58.100 -0.264 0.000 1.261 19 Y CB 0.241 38.533 38.460 -0.280 0.000 1.096 19 Y HN 0.179 nan 8.280 nan 0.000 0.546 20 S N 0.455 115.895 115.700 -0.432 0.000 2.515 20 S HA -0.126 4.348 4.470 0.007 0.000 0.231 20 S C 1.828 176.248 174.600 -0.300 0.000 0.987 20 S CA 0.786 58.681 58.200 -0.509 0.000 0.936 20 S CB -0.748 61.933 63.200 -0.865 0.000 0.766 20 S HN 0.604 nan 8.310 nan 0.000 0.528 21 L N 0.254 121.362 121.223 -0.192 0.000 2.240 21 L HA 0.184 4.528 4.340 0.007 0.000 0.211 21 L C 2.095 178.975 176.870 0.017 0.000 1.106 21 L CA 0.847 55.708 54.840 0.035 0.000 0.793 21 L CB -0.476 41.633 42.059 0.084 0.000 0.927 21 L HN 0.224 nan 8.230 nan 0.000 0.446 22 I N 1.242 121.792 120.570 -0.033 0.000 2.091 22 I HA -0.300 3.874 4.170 0.007 0.000 0.240 22 I C 1.019 177.157 176.117 0.035 0.000 1.046 22 I CA 2.112 63.407 61.300 -0.007 0.000 1.306 22 I CB -0.405 37.596 38.000 0.001 0.000 1.018 22 I HN 0.475 nan 8.210 nan 0.000 0.404 23 K N -0.640 119.813 120.400 0.088 0.000 2.578 23 K HA 0.570 4.894 4.320 0.007 0.000 0.287 23 K C 0.031 176.749 176.600 0.197 0.000 1.010 23 K CA -0.345 56.001 56.287 0.097 0.000 0.889 23 K CB 1.349 33.877 32.500 0.047 0.000 1.514 23 K HN 0.154 nan 8.250 nan 0.000 0.424 24 G N 1.300 110.180 108.800 0.133 0.000 2.575 24 G HA2 -0.380 3.584 3.960 0.007 0.000 0.267 24 G HA3 -0.380 3.584 3.960 0.007 0.000 0.267 24 G C -0.691 174.342 174.900 0.221 0.000 1.264 24 G CA 0.284 45.504 45.100 0.200 0.000 0.935 24 G HN 1.093 nan 8.290 nan 0.000 0.568 25 N N -0.159 118.706 118.700 0.274 0.000 2.492 25 N HA 0.281 5.025 4.740 0.007 0.000 0.262 25 N C 1.311 176.893 175.510 0.121 0.000 1.202 25 N CA 0.248 53.412 53.050 0.190 0.000 0.926 25 N CB 0.110 38.724 38.487 0.211 0.000 1.078 25 N HN 0.605 nan 8.380 nan 0.000 0.454 26 F N 3.489 123.359 119.950 -0.133 0.000 2.333 26 F HA -0.086 4.444 4.527 0.005 0.000 0.300 26 F C 1.192 176.814 175.800 -0.297 0.000 1.083 26 F CA 1.176 59.003 58.000 -0.288 0.000 1.395 26 F CB 0.083 38.806 39.000 -0.462 0.000 1.056 26 F HN 0.655 nan 8.300 nan 0.000 0.529 27 H N -0.238 118.885 119.070 0.088 0.000 2.537 27 H HA 0.561 5.120 4.556 0.005 0.000 0.295 27 H C 0.010 175.402 175.328 0.106 0.000 1.054 27 H CA 0.507 56.625 56.048 0.116 0.000 1.156 27 H CB -0.477 29.389 29.762 0.173 0.000 1.468 27 H HN 0.173 nan 8.280 nan 0.000 0.551 28 A N 0.667 123.495 122.820 0.013 0.000 2.449 28 A HA 0.562 4.886 4.320 0.007 0.000 0.302 28 A C -0.884 176.446 177.584 -0.423 0.000 1.048 28 A CA -0.539 51.402 52.037 -0.160 0.000 0.708 28 A CB 1.918 20.751 19.000 -0.278 0.000 1.274 28 A HN 0.058 nan 8.150 nan 0.000 0.410 29 V N 2.983 122.674 119.914 -0.372 0.000 2.444 29 V HA 0.397 4.521 4.120 0.007 0.000 0.294 29 V C -1.042 174.862 176.094 -0.316 0.000 1.022 29 V CA -0.367 61.728 62.300 -0.342 0.000 0.850 29 V CB 0.902 32.607 31.823 -0.197 0.000 0.992 29 V HN 0.805 nan 8.190 nan 0.000 0.426 30 Y N 3.717 124.061 120.300 0.072 0.000 2.326 30 Y HA 0.300 4.853 4.550 0.005 0.000 0.324 30 Y C 1.842 177.720 175.900 -0.036 0.000 1.291 30 Y CA -0.650 57.487 58.100 0.062 0.000 1.348 30 Y CB 0.513 38.977 38.460 0.006 0.000 1.294 30 Y HN 0.665 nan 8.280 nan 0.000 0.525 31 R N 0.183 120.583 120.500 -0.166 0.000 2.133 31 R HA -0.221 4.123 4.340 0.007 0.000 0.247 31 R C 0.758 176.947 176.300 -0.185 0.000 1.151 31 R CA 2.212 57.982 56.100 -0.550 0.000 0.971 31 R CB -0.719 28.914 30.300 -1.113 0.000 0.866 31 R HN 0.810 nan 8.270 nan 0.000 0.447 32 D N 0.668 121.021 120.400 -0.079 0.000 2.194 32 D HA -0.143 4.501 4.640 0.007 0.000 0.204 32 D C 1.101 177.413 176.300 0.021 0.000 0.964 32 D CA 0.874 54.858 54.000 -0.026 0.000 0.846 32 D CB -0.416 40.376 40.800 -0.014 0.000 0.962 32 D HN 0.247 nan 8.370 nan 0.000 0.490 33 D N 0.461 120.897 120.400 0.061 0.000 2.144 33 D HA -0.098 4.546 4.640 0.007 0.000 0.200 33 D C 2.181 178.483 176.300 0.004 0.000 0.978 33 D CA 0.381 54.429 54.000 0.081 0.000 0.833 33 D CB -0.222 40.633 40.800 0.091 0.000 0.961 33 D HN 0.176 nan 8.370 nan 0.000 0.470 34 L N 1.355 122.577 121.223 -0.003 0.000 2.046 34 L HA -0.128 4.216 4.340 0.007 0.000 0.208 34 L C 2.120 178.953 176.870 -0.061 0.000 1.077 34 L CA 1.713 56.538 54.840 -0.025 0.000 0.747 34 L CB -0.392 41.743 42.059 0.127 0.000 0.896 34 L HN -0.152 nan 8.230 nan 0.000 0.432 35 K N -0.481 119.906 120.400 -0.021 0.000 2.057 35 K HA -0.257 4.067 4.320 0.007 0.000 0.207 35 K C 2.320 178.892 176.600 -0.047 0.000 1.049 35 K CA 1.723 58.000 56.287 -0.016 0.000 0.931 35 K CB -0.143 32.357 32.500 -0.001 0.000 0.714 35 K HN 0.293 nan 8.250 nan 0.000 0.440 36 K N 0.729 121.106 120.400 -0.039 0.000 2.057 36 K HA -0.125 4.199 4.320 0.007 0.000 0.206 36 K C 2.214 178.712 176.600 -0.169 0.000 1.050 36 K CA 1.156 57.441 56.287 -0.004 0.000 0.935 36 K CB -0.117 32.467 32.500 0.141 0.000 0.715 36 K HN 0.217 nan 8.250 nan 0.000 0.439 37 L N 1.182 122.090 121.223 -0.525 0.000 2.017 37 L HA -0.197 4.146 4.340 0.007 0.000 0.208 37 L C 2.165 178.773 176.870 -0.437 0.000 1.073 37 L CA 1.208 55.447 54.840 -1.002 0.000 0.745 37 L CB -0.199 41.226 42.059 -1.056 0.000 0.894 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 L N -0.325 120.729 121.223 -0.282 0.000 2.012 38 L HA -0.257 4.087 4.340 0.007 0.000 0.210 38 L C 2.459 179.246 176.870 -0.138 0.000 1.073 38 L CA 1.695 56.411 54.840 -0.207 0.000 0.748 38 L CB -0.611 41.354 42.059 -0.156 0.000 0.891 38 L HN 0.336 nan 8.230 nan 0.000 0.431 39 E N -1.054 119.091 120.200 -0.092 0.000 2.347 39 E HA -0.116 4.238 4.350 0.007 0.000 0.196 39 E C 1.780 178.360 176.600 -0.034 0.000 1.008 39 E CA 1.343 57.716 56.400 -0.045 0.000 0.852 39 E CB 0.065 29.756 29.700 -0.015 0.000 0.783 39 E HN 0.504 nan 8.360 nan 0.000 0.505 40 T N 0.395 114.921 114.554 -0.047 0.000 3.056 40 T HA 0.018 4.372 4.350 0.007 0.000 0.241 40 T C 1.343 176.039 174.700 -0.007 0.000 1.006 40 T CA 0.268 62.370 62.100 0.005 0.000 1.115 40 T CB 0.236 69.162 68.868 0.097 0.000 0.939 40 T HN 0.023 nan 8.240 nan 0.000 0.462 41 E N 0.264 120.429 120.200 -0.058 0.000 2.472 41 E HA 0.188 4.542 4.350 0.007 0.000 0.196 41 E C 0.146 176.701 176.600 -0.076 0.000 1.033 41 E CA 0.069 56.445 56.400 -0.039 0.000 0.886 41 E CB 0.095 29.775 29.700 -0.033 0.000 0.944 41 E HN 0.391 nan 8.360 nan 0.000 0.492 42 C N 2.699 121.926 119.300 -0.122 0.000 2.493 42 C HA 0.493 4.957 4.460 0.007 0.000 0.326 42 C C -2.168 172.718 174.990 -0.173 0.000 1.200 42 C CA -1.634 57.276 59.018 -0.179 0.000 1.739 42 C CB 1.903 29.487 27.740 -0.260 0.000 2.300 42 C HN 0.157 nan 8.230 nan 0.000 0.500 43 P HA 0.096 nan 4.420 nan 0.000 0.274 43 P C 0.409 177.586 177.300 -0.204 0.000 1.237 43 P CA 0.170 63.154 63.100 -0.194 0.000 0.793 43 P CB 0.602 32.186 31.700 -0.194 0.000 0.977 44 Q N 0.910 120.682 119.800 -0.047 0.000 2.133 44 Q HA -0.212 4.132 4.340 0.007 0.000 0.208 44 Q C 2.031 178.061 176.000 0.050 0.000 0.991 44 Q CA 2.137 57.949 55.803 0.014 0.000 0.867 44 Q CB -1.023 27.754 28.738 0.065 0.000 0.911 44 Q HN 0.698 nan 8.270 nan 0.000 0.417 45 Y N -1.715 118.618 120.300 0.056 0.000 2.483 45 Y HA -0.079 4.475 4.550 0.007 0.000 0.291 45 Y C 1.763 177.739 175.900 0.126 0.000 1.143 45 Y CA 0.562 58.706 58.100 0.073 0.000 1.289 45 Y CB -0.280 38.215 38.460 0.058 0.000 0.983 45 Y HN -0.011 nan 8.280 nan 0.000 0.556 46 I N 0.542 120.953 120.570 -0.265 0.000 2.556 46 I HA -0.053 4.121 4.170 0.007 0.000 0.251 46 I C 2.398 178.633 176.117 0.196 0.000 1.105 46 I CA 0.682 61.956 61.300 -0.043 0.000 1.436 46 I CB -0.705 37.082 38.000 -0.355 0.000 1.139 46 I HN 0.242 nan 8.210 nan 0.000 0.438 47 R N 1.728 122.253 120.500 0.042 0.000 2.083 47 R HA -0.210 4.134 4.340 0.007 0.000 0.237 47 R C 2.108 178.497 176.300 0.148 0.000 1.137 47 R CA 1.869 58.024 56.100 0.091 0.000 0.951 47 R CB -0.473 29.838 30.300 0.019 0.000 0.851 47 R HN 0.358 nan 8.270 nan 0.000 0.434 48 K N 1.246 121.715 120.400 0.115 0.000 2.366 48 K HA -0.184 4.140 4.320 0.007 0.000 0.202 48 K C 1.727 178.382 176.600 0.092 0.000 1.045 48 K CA 1.509 57.854 56.287 0.096 0.000 0.934 48 K CB -0.154 32.400 32.500 0.089 0.000 0.746 48 K HN 0.015 nan 8.250 nan 0.000 0.470 49 K N 0.839 121.319 120.400 0.133 0.000 2.148 49 K HA -0.031 4.293 4.320 0.007 0.000 0.204 49 K C 0.154 176.756 176.600 0.003 0.000 1.050 49 K CA 1.213 57.506 56.287 0.010 0.000 0.942 49 K CB -0.280 32.132 32.500 -0.147 0.000 0.724 49 K HN 0.496 nan 8.250 nan 0.000 0.446 50 G N -1.235 107.640 108.800 0.125 0.000 3.226 50 G HA2 -0.007 3.957 3.960 0.007 0.000 0.685 50 G HA3 -0.007 3.957 3.960 0.007 0.000 0.685 50 G C 0.288 175.315 174.900 0.212 0.000 1.207 50 G CA -0.132 45.036 45.100 0.114 0.000 0.877 50 G HN 0.200 nan 8.290 nan 0.000 0.585 51 A N 1.657 124.593 122.820 0.193 0.000 1.933 51 A HA 0.045 4.369 4.320 0.007 0.000 0.218 51 A C 2.194 179.919 177.584 0.236 0.000 1.175 51 A CA 2.482 54.652 52.037 0.223 0.000 0.628 51 A CB -0.332 18.739 19.000 0.119 0.000 0.814 51 A HN 1.234 nan 8.150 nan 0.000 0.444 52 D N -0.014 120.483 120.400 0.161 0.000 2.183 52 D HA -0.087 4.557 4.640 0.007 0.000 0.203 52 D C 1.720 178.134 176.300 0.191 0.000 0.969 52 D CA 1.376 55.479 54.000 0.171 0.000 0.842 52 D CB -0.947 39.913 40.800 0.100 0.000 0.957 52 D HN 0.254 nan 8.370 nan 0.000 0.484 53 V N -0.185 119.796 119.914 0.110 0.000 2.307 53 V HA -0.177 3.947 4.120 0.007 0.000 0.245 53 V C 2.336 178.445 176.094 0.025 0.000 1.045 53 V CA 1.525 63.827 62.300 0.003 0.000 1.024 53 V CB -0.927 30.816 31.823 -0.133 0.000 0.651 53 V HN 0.200 nan 8.190 nan 0.000 0.449 54 W N -0.752 120.593 121.300 0.075 0.000 2.358 54 W HA -0.197 4.467 4.660 0.006 0.000 0.303 54 W C 2.407 178.979 176.519 0.089 0.000 1.208 54 W CA 1.378 58.761 57.345 0.064 0.000 1.274 54 W CB -0.452 29.045 29.460 0.062 0.000 1.138 54 W HN 0.256 nan 8.180 nan 0.000 0.515 55 F N 1.668 121.774 119.950 0.261 0.000 2.095 55 F HA -0.234 4.296 4.527 0.005 0.000 0.298 55 F C 2.303 178.176 175.800 0.122 0.000 1.104 55 F CA 2.023 60.123 58.000 0.167 0.000 1.232 55 F CB -0.603 38.471 39.000 0.123 0.000 0.987 55 F HN -0.329 nan 8.300 nan 0.000 0.475 56 K N 0.624 121.044 120.400 0.033 0.000 2.097 56 K HA -0.187 4.137 4.320 0.007 0.000 0.205 56 K C 2.148 178.686 176.600 -0.103 0.000 1.050 56 K CA 1.569 57.805 56.287 -0.086 0.000 0.938 56 K CB -0.394 32.134 32.500 0.046 0.000 0.718 56 K HN 0.533 nan 8.250 nan 0.000 0.442 57 E N -0.047 120.129 120.200 -0.041 0.000 2.072 57 E HA -0.152 4.202 4.350 0.007 0.000 0.191 57 E C 1.653 178.243 176.600 -0.016 0.000 0.985 57 E CA 1.009 57.385 56.400 -0.040 0.000 0.801 57 E CB -0.013 29.644 29.700 -0.072 0.000 0.750 57 E HN 0.275 nan 8.360 nan 0.000 0.452 58 L N 0.702 121.937 121.223 0.020 0.000 2.240 58 L HA -0.017 4.327 4.340 0.007 0.000 0.211 58 L C 1.190 177.999 176.870 -0.102 0.000 1.106 58 L CA 0.288 55.133 54.840 0.008 0.000 0.793 58 L CB -0.076 42.038 42.059 0.092 0.000 0.927 58 L HN 0.100 nan 8.230 nan 0.000 0.446 59 D N 0.950 121.200 120.400 -0.251 0.000 2.600 59 D HA 0.003 4.647 4.640 0.007 0.000 0.226 59 D C 1.405 177.613 176.300 -0.154 0.000 1.119 59 D CA 0.127 53.960 54.000 -0.278 0.000 1.051 59 D CB 0.175 40.638 40.800 -0.563 0.000 1.106 59 D HN 0.025 nan 8.370 nan 0.000 0.491 60 I N 2.139 122.653 120.570 -0.094 0.000 2.264 60 I HA -0.256 3.918 4.170 0.007 0.000 0.248 60 I C 1.561 177.650 176.117 -0.045 0.000 1.111 60 I CA 1.008 62.271 61.300 -0.061 0.000 1.382 60 I CB -0.437 37.535 38.000 -0.048 0.000 1.060 60 I HN 0.425 nan 8.210 nan 0.000 0.418 61 N N 0.520 119.197 118.700 -0.037 0.000 2.268 61 N HA -0.091 4.653 4.740 0.007 0.000 0.204 61 N C 0.556 176.060 175.510 -0.011 0.000 1.124 61 N CA 0.942 53.981 53.050 -0.017 0.000 0.838 61 N CB -0.866 37.619 38.487 -0.004 0.000 0.994 61 N HN 0.365 nan 8.380 nan 0.000 0.489 62 T N -1.880 112.655 114.554 -0.031 0.000 3.795 62 T HA -0.263 4.091 4.350 0.007 0.000 0.370 62 T C -0.095 174.621 174.700 0.026 0.000 0.761 62 T CA 1.164 63.254 62.100 -0.017 0.000 1.923 62 T CB -2.401 66.466 68.868 -0.002 0.000 1.795 62 T HN 0.578 nan 8.240 nan 0.000 0.762 63 D N -0.477 119.945 120.400 0.038 0.000 2.368 63 D HA 0.382 5.026 4.640 0.007 0.000 0.218 63 D C 1.713 178.100 176.300 0.146 0.000 1.112 63 D CA 0.267 54.317 54.000 0.082 0.000 0.834 63 D CB -0.321 40.524 40.800 0.076 0.000 0.953 63 D HN 1.341 nan 8.370 nan 0.000 0.505 64 G N -0.734 108.173 108.800 0.177 0.000 2.184 64 G HA2 -0.050 3.914 3.960 0.007 0.000 0.264 64 G HA3 -0.050 3.914 3.960 0.007 0.000 0.264 64 G C 0.348 175.549 174.900 0.502 0.000 0.975 64 G CA 0.217 45.540 45.100 0.372 0.000 0.642 64 G HN 0.971 nan 8.290 nan 0.000 0.536 65 A N -1.280 121.704 122.820 0.274 0.000 2.515 65 A HA 0.861 5.185 4.320 0.007 0.000 0.296 65 A C -0.679 176.958 177.584 0.088 0.000 1.094 65 A CA -0.167 51.984 52.037 0.191 0.000 0.718 65 A CB 2.139 21.152 19.000 0.021 0.000 1.307 65 A HN 1.188 nan 8.150 nan 0.000 0.408 66 V N 3.208 123.180 119.914 0.096 0.000 2.334 66 V HA 0.297 4.421 4.120 0.007 0.000 0.281 66 V C -0.222 175.969 176.094 0.161 0.000 1.016 66 V CA -0.743 61.617 62.300 0.100 0.000 0.832 66 V CB 0.821 32.745 31.823 0.167 0.000 0.999 66 V HN 1.018 nan 8.190 nan 0.000 0.439 67 N N 3.524 122.287 118.700 0.105 0.000 2.413 67 N HA 0.216 4.960 4.740 0.007 0.000 0.266 67 N C 0.791 176.241 175.510 -0.099 0.000 1.238 67 N CA -0.731 52.389 53.050 0.117 0.000 0.972 67 N CB 0.492 39.030 38.487 0.084 0.000 1.210 67 N HN 0.338 nan 8.380 nan 0.000 0.547 68 F N 0.232 119.880 119.950 -0.504 0.000 2.095 68 F HA -0.196 4.335 4.527 0.006 0.000 0.298 68 F C 2.039 177.674 175.800 -0.274 0.000 1.104 68 F CA 1.826 59.358 58.000 -0.781 0.000 1.232 68 F CB -0.441 38.177 39.000 -0.637 0.000 0.987 68 F HN 0.519 nan 8.300 nan 0.000 0.475 69 Q N 0.423 120.069 119.800 -0.256 0.000 2.112 69 Q HA -0.228 4.116 4.340 0.007 0.000 0.206 69 Q C 2.130 177.974 176.000 -0.259 0.000 0.987 69 Q CA 2.377 58.019 55.803 -0.268 0.000 0.858 69 Q CB -0.423 28.262 28.738 -0.088 0.000 0.905 69 Q HN 0.566 nan 8.270 nan 0.000 0.420 70 E N -0.607 119.498 120.200 -0.158 0.000 2.107 70 E HA -0.147 4.207 4.350 0.007 0.000 0.191 70 E C 1.560 178.100 176.600 -0.100 0.000 0.982 70 E CA 0.659 56.999 56.400 -0.100 0.000 0.809 70 E CB -0.175 29.500 29.700 -0.041 0.000 0.756 70 E HN 0.301 nan 8.360 nan 0.000 0.459 71 F N 1.520 121.288 119.950 -0.304 0.000 2.269 71 F HA -0.136 4.395 4.527 0.007 0.000 0.301 71 F C 1.701 177.295 175.800 -0.342 0.000 1.082 71 F CA 1.031 58.859 58.000 -0.288 0.000 1.360 71 F CB -0.060 38.746 39.000 -0.323 0.000 1.041 71 F HN -0.072 nan 8.300 nan 0.000 0.512 72 L N -0.185 120.699 121.223 -0.566 0.000 2.265 72 L HA -0.252 4.092 4.340 0.007 0.000 0.215 72 L C 2.349 178.979 176.870 -0.400 0.000 1.117 72 L CA 0.369 54.865 54.840 -0.574 0.000 0.782 72 L CB -0.667 41.091 42.059 -0.501 0.000 0.914 72 L HN 0.178 nan 8.230 nan 0.000 0.441 73 I N -0.269 120.129 120.570 -0.287 0.000 2.226 73 I HA -0.319 3.855 4.170 0.007 0.000 0.245 73 I C 2.469 178.493 176.117 -0.156 0.000 1.100 73 I CA 1.576 62.783 61.300 -0.155 0.000 1.374 73 I CB -0.842 37.124 38.000 -0.056 0.000 1.057 73 I HN 0.323 nan 8.210 nan 0.000 0.413 74 L N 0.340 121.383 121.223 -0.299 0.000 2.056 74 L HA -0.179 4.165 4.340 0.007 0.000 0.207 74 L C 2.609 179.232 176.870 -0.412 0.000 1.078 74 L CA 1.282 55.873 54.840 -0.415 0.000 0.749 74 L CB -0.061 41.576 42.059 -0.703 0.000 0.901 74 L HN 0.012 nan 8.230 nan 0.000 0.433 75 V N 0.460 120.043 119.914 -0.552 0.000 2.295 75 V HA -0.341 3.783 4.120 0.007 0.000 0.246 75 V C 2.427 178.397 176.094 -0.207 0.000 1.049 75 V CA 2.025 64.082 62.300 -0.405 0.000 1.024 75 V CB -0.380 31.169 31.823 -0.457 0.000 0.648 75 V HN 0.363 nan 8.190 nan 0.000 0.447 76 I N -0.404 120.056 120.570 -0.182 0.000 2.163 76 I HA -0.316 3.858 4.170 0.007 0.000 0.243 76 I C 2.601 178.697 176.117 -0.036 0.000 1.085 76 I CA 1.823 63.066 61.300 -0.096 0.000 1.347 76 I CB -0.392 37.556 38.000 -0.087 0.000 1.044 76 I HN 0.232 nan 8.210 nan 0.000 0.408 77 K N 0.346 120.740 120.400 -0.009 0.000 2.044 77 K HA -0.183 4.141 4.320 0.007 0.000 0.210 77 K C 2.150 178.815 176.600 0.108 0.000 1.049 77 K CA 1.740 58.076 56.287 0.080 0.000 0.927 77 K CB -0.139 32.473 32.500 0.187 0.000 0.713 77 K HN 0.219 nan 8.250 nan 0.000 0.443 78 M N -0.810 118.827 119.600 0.061 0.000 2.159 78 M HA -0.100 4.384 4.480 0.007 0.000 0.263 78 M C 2.203 178.566 176.300 0.105 0.000 1.063 78 M CA 1.687 57.059 55.300 0.120 0.000 1.110 78 M CB -0.352 32.248 32.600 -0.000 0.000 1.374 78 M HN 0.381 nan 8.290 nan 0.000 0.411 79 G N -0.276 108.546 108.800 0.038 0.000 2.421 79 G HA2 -0.153 3.811 3.960 0.007 0.000 0.216 79 G HA3 -0.153 3.811 3.960 0.007 0.000 0.216 79 G C 1.455 176.397 174.900 0.070 0.000 1.171 79 G CA 0.735 45.858 45.100 0.038 0.000 0.775 79 G HN 0.299 nan 8.290 nan 0.000 0.543 80 V N 1.600 121.548 119.914 0.057 0.000 2.332 80 V HA -0.174 3.950 4.120 0.007 0.000 0.248 80 V C 3.324 179.478 176.094 0.100 0.000 1.055 80 V CA 2.167 64.513 62.300 0.077 0.000 1.038 80 V CB -0.830 31.023 31.823 0.050 0.000 0.651 80 V HN 0.483 nan 8.190 nan 0.000 0.450 81 A N -0.342 122.521 122.820 0.072 0.000 1.930 81 A HA -0.022 4.302 4.320 0.007 0.000 0.217 81 A C 2.397 179.966 177.584 -0.025 0.000 1.175 81 A CA 1.857 53.886 52.037 -0.012 0.000 0.627 81 A CB -0.664 18.299 19.000 -0.062 0.000 0.815 81 A HN 0.559 nan 8.150 nan 0.000 0.443 82 A N -1.186 121.667 122.820 0.054 0.000 1.898 82 A HA -0.187 4.137 4.320 0.007 0.000 0.216 82 A C 2.126 179.729 177.584 0.032 0.000 1.181 82 A CA 1.636 53.700 52.037 0.045 0.000 0.620 82 A CB -0.980 18.067 19.000 0.078 0.000 0.819 82 A HN 0.759 nan 8.150 nan 0.000 0.442 83 H N 0.193 119.254 119.070 -0.016 0.000 2.319 83 H HA -0.170 4.390 4.556 0.007 0.000 0.299 83 H C 2.145 177.479 175.328 0.010 0.000 1.092 83 H CA 2.107 58.146 56.048 -0.014 0.000 1.302 83 H CB -0.109 29.671 29.762 0.031 0.000 1.373 83 H HN 0.541 nan 8.280 nan 0.000 0.497 84 K N 0.499 120.900 120.400 0.002 0.000 2.103 84 K HA -0.154 4.170 4.320 0.007 0.000 0.207 84 K C 2.120 178.671 176.600 -0.082 0.000 1.048 84 K CA 1.531 57.796 56.287 -0.038 0.000 0.930 84 K CB 0.124 32.629 32.500 0.007 0.000 0.716 84 K HN 0.021 nan 8.250 nan 0.000 0.444 85 K N 0.548 120.890 120.400 -0.097 0.000 2.155 85 K HA -0.036 4.288 4.320 0.007 0.000 0.203 85 K C 2.121 178.652 176.600 -0.116 0.000 1.052 85 K CA 1.501 57.729 56.287 -0.098 0.000 0.948 85 K CB -0.297 32.145 32.500 -0.095 0.000 0.728 85 K HN 0.359 nan 8.250 nan 0.000 0.448 86 S N -0.126 115.460 115.700 -0.189 0.000 2.447 86 S HA -0.110 4.364 4.470 0.007 0.000 0.233 86 S C 1.457 175.877 174.600 -0.301 0.000 1.006 86 S CA 0.791 58.840 58.200 -0.251 0.000 0.957 86 S CB -0.357 62.648 63.200 -0.325 0.000 0.773 86 S HN 0.286 nan 8.310 nan 0.000 0.507 87 H N 0.633 119.608 119.070 -0.158 0.000 2.553 87 H HA 0.422 4.982 4.556 0.007 0.000 0.265 87 H C 0.503 175.776 175.328 -0.092 0.000 0.964 87 H CA 0.109 56.075 56.048 -0.136 0.000 1.156 87 H CB -0.001 29.646 29.762 -0.192 0.000 1.411 87 H HN 0.603 nan 8.280 nan 0.000 0.558 88 E N 1.287 121.490 120.200 0.004 0.000 2.371 88 E HA 0.074 4.428 4.350 0.007 0.000 0.257 88 E C -0.089 176.506 176.600 -0.009 0.000 1.134 88 E CA -0.300 56.096 56.400 -0.007 0.000 0.919 88 E CB 0.835 30.518 29.700 -0.028 0.000 1.025 88 E HN 0.313 nan 8.360 nan 0.000 0.438 89 E N 0.070 120.265 120.200 -0.008 0.000 2.285 89 E HA 0.318 4.672 4.350 0.007 0.000 0.254 89 E C -0.430 176.164 176.600 -0.010 0.000 1.011 89 E CA -0.889 55.507 56.400 -0.007 0.000 0.873 89 E CB 0.638 30.335 29.700 -0.004 0.000 1.229 89 E HN 0.416 nan 8.360 nan 0.000 0.422 90 S N 0.000 115.695 115.700 -0.008 0.000 2.498 90 S HA 0.000 4.474 4.470 0.007 0.000 0.327 90 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 90 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517