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_A 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 L N 2.201 123.428 121.223 0.006 0.000 2.329 2 L HA 0.759 5.098 4.340 -0.002 0.000 0.279 2 L C 0.750 177.625 176.870 0.008 0.000 1.014 2 L CA -0.645 54.200 54.840 0.007 0.000 0.814 2 L CB 1.429 43.493 42.059 0.009 0.000 1.257 2 L HN 0.804 nan 8.230 nan 0.000 0.424 3 T N -2.658 111.901 114.554 0.008 0.000 2.726 3 T HA 0.139 4.488 4.350 -0.002 0.000 0.294 3 T C 0.896 175.603 174.700 0.011 0.000 1.013 3 T CA -0.257 61.848 62.100 0.009 0.000 0.996 3 T CB 1.046 69.918 68.868 0.008 0.000 1.016 3 T HN 0.707 nan 8.240 nan 0.000 0.529 4 E N -0.162 120.044 120.200 0.011 0.000 2.110 4 E HA -0.019 4.330 4.350 -0.002 0.000 0.193 4 E C 1.932 178.541 176.600 0.015 0.000 0.988 4 E CA 1.003 57.411 56.400 0.013 0.000 0.804 4 E CB -0.546 29.162 29.700 0.013 0.000 0.745 4 E HN 0.674 nan 8.360 nan 0.000 0.458 5 L N 0.132 121.363 121.223 0.013 0.000 2.056 5 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 5 L C 2.314 179.194 176.870 0.016 0.000 1.078 5 L CA 1.345 56.193 54.840 0.014 0.000 0.749 5 L CB -0.237 41.827 42.059 0.010 0.000 0.901 5 L HN 0.203 nan 8.230 nan 0.000 0.433 6 E N -0.160 120.049 120.200 0.015 0.000 2.077 6 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 6 E C 2.166 178.777 176.600 0.019 0.000 0.989 6 E CA 1.230 57.640 56.400 0.016 0.000 0.800 6 E CB 0.129 29.836 29.700 0.012 0.000 0.746 6 E HN 0.308 nan 8.360 nan 0.000 0.452 7 K N 0.297 120.708 120.400 0.018 0.000 2.057 7 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 7 K C 1.971 178.588 176.600 0.027 0.000 1.049 7 K CA 1.198 57.497 56.287 0.021 0.000 0.931 7 K CB -0.123 32.388 32.500 0.019 0.000 0.714 7 K HN 0.070 nan 8.250 nan 0.000 0.440 8 A N 0.826 123.662 122.820 0.027 0.000 1.902 8 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 8 A C 2.099 179.709 177.584 0.043 0.000 1.181 8 A CA 1.306 53.363 52.037 0.033 0.000 0.623 8 A CB -0.645 18.372 19.000 0.028 0.000 0.818 8 A HN 0.186 nan 8.150 nan 0.000 0.443 9 L N -0.429 120.818 121.223 0.041 0.000 2.093 9 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 9 L C 2.295 179.202 176.870 0.062 0.000 1.085 9 L CA 1.112 55.986 54.840 0.057 0.000 0.755 9 L CB -0.583 41.505 42.059 0.049 0.000 0.904 9 L HN 0.355 nan 8.230 nan 0.000 0.435 10 N N -0.583 118.140 118.700 0.039 0.000 2.120 10 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 10 N C 2.090 177.622 175.510 0.038 0.000 1.024 10 N CA 1.637 54.703 53.050 0.026 0.000 0.852 10 N CB -0.311 38.188 38.487 0.020 0.000 1.003 10 N HN 0.206 nan 8.380 nan 0.000 0.424 11 S N 0.400 116.129 115.700 0.049 0.000 2.383 11 S HA 0.022 4.491 4.470 -0.002 0.000 0.227 11 S C 1.986 176.642 174.600 0.094 0.000 1.026 11 S CA 0.517 58.753 58.200 0.060 0.000 0.981 11 S CB -0.203 63.029 63.200 0.055 0.000 0.818 11 S HN 0.245 nan 8.310 nan 0.000 0.472 12 I N 0.789 121.430 120.570 0.118 0.000 2.252 12 I HA -0.118 4.050 4.170 -0.002 0.000 0.245 12 I C 2.181 178.456 176.117 0.264 0.000 1.102 12 I CA 1.225 62.646 61.300 0.202 0.000 1.385 12 I CB -0.281 37.829 38.000 0.184 0.000 1.064 12 I HN 0.327 nan 8.210 nan 0.000 0.414 13 I N 0.503 121.169 120.570 0.160 0.000 2.394 13 I HA -0.278 3.890 4.170 -0.002 0.000 0.251 13 I C 1.881 177.930 176.117 -0.114 0.000 1.136 13 I CA 1.208 62.518 61.300 0.017 0.000 1.425 13 I CB -0.325 37.586 38.000 -0.148 0.000 1.079 13 I HN 0.195 nan 8.210 nan 0.000 0.425 14 D N 0.143 120.536 120.400 -0.012 0.000 2.144 14 D HA -0.114 4.524 4.640 -0.002 0.000 0.200 14 D C 2.356 178.693 176.300 0.062 0.000 0.978 14 D CA 1.004 55.017 54.000 0.022 0.000 0.833 14 D CB -0.087 40.740 40.800 0.044 0.000 0.961 14 D HN 0.109 nan 8.370 nan 0.000 0.470 15 V N 0.492 120.472 119.914 0.109 0.000 2.358 15 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 15 V C 2.136 178.317 176.094 0.145 0.000 1.047 15 V CA 1.283 63.681 62.300 0.163 0.000 1.035 15 V CB -0.605 31.351 31.823 0.221 0.000 0.658 15 V HN 0.192 nan 8.190 nan 0.000 0.452 16 Y N 0.905 121.132 120.300 -0.122 0.000 2.145 16 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 16 Y C 2.579 178.476 175.900 -0.005 0.000 1.145 16 Y CA 2.102 60.015 58.100 -0.312 0.000 1.148 16 Y CB -0.656 37.570 38.460 -0.390 0.000 0.981 16 Y HN 0.393 nan 8.280 nan 0.000 0.507 17 H N -0.449 118.582 119.070 -0.065 0.000 2.387 17 H HA -0.193 4.362 4.556 -0.002 0.000 0.299 17 H C 2.261 177.477 175.328 -0.186 0.000 1.099 17 H CA 1.259 57.231 56.048 -0.126 0.000 1.315 17 H CB -0.031 29.712 29.762 -0.031 0.000 1.380 17 H HN 0.275 nan 8.280 nan 0.000 0.513 18 K N 0.397 120.769 120.400 -0.047 0.000 2.211 18 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 18 K C 0.890 177.208 176.600 -0.470 0.000 1.047 18 K CA 1.531 57.665 56.287 -0.255 0.000 0.935 18 K CB 0.094 32.415 32.500 -0.298 0.000 0.728 18 K HN 0.357 nan 8.250 nan 0.000 0.452 19 Y N -0.530 119.664 120.300 -0.176 0.000 2.522 19 Y HA 0.028 4.577 4.550 -0.002 0.000 0.277 19 Y C 2.577 178.357 175.900 -0.201 0.000 1.104 19 Y CA 0.647 58.642 58.100 -0.174 0.000 1.260 19 Y CB 0.259 38.601 38.460 -0.197 0.000 1.151 19 Y HN 0.174 nan 8.280 nan 0.000 0.539 20 S N -0.130 115.423 115.700 -0.245 0.000 2.453 20 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 20 S C 1.520 176.150 174.600 0.051 0.000 1.005 20 S CA 0.810 58.883 58.200 -0.211 0.000 0.949 20 S CB -0.601 62.337 63.200 -0.436 0.000 0.774 20 S HN 0.460 nan 8.310 nan 0.000 0.510 21 L N 0.841 122.063 121.223 -0.002 0.000 2.591 21 L HA 0.211 4.550 4.340 -0.002 0.000 0.228 21 L C 1.634 178.555 176.870 0.085 0.000 1.133 21 L CA -0.122 54.717 54.840 -0.001 0.000 0.880 21 L CB -0.186 41.740 42.059 -0.221 0.000 1.033 21 L HN 0.277 nan 8.230 nan 0.000 0.450 22 I N 0.610 121.254 120.570 0.124 0.000 2.179 22 I HA -0.171 3.997 4.170 -0.002 0.000 0.242 22 I C 1.170 177.438 176.117 0.251 0.000 1.088 22 I CA 1.534 62.912 61.300 0.129 0.000 1.357 22 I CB -0.773 37.294 38.000 0.110 0.000 1.051 22 I HN 0.383 nan 8.210 nan 0.000 0.409 23 K N -1.897 118.700 120.400 0.328 0.000 2.680 23 K HA 0.469 4.788 4.320 -0.002 0.000 0.295 23 K C 0.405 177.035 176.600 0.050 0.000 1.052 23 K CA -0.233 56.186 56.287 0.220 0.000 0.863 23 K CB 0.914 33.476 32.500 0.104 0.000 1.549 23 K HN 0.117 nan 8.250 nan 0.000 0.391 24 G N 1.452 110.157 108.800 -0.159 0.000 2.634 24 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.309 24 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.309 24 G C -0.493 174.147 174.900 -0.434 0.000 1.265 24 G CA 0.511 45.493 45.100 -0.196 0.000 0.998 24 G HN 0.930 nan 8.290 nan 0.000 0.551 25 N N 1.246 119.896 118.700 -0.082 0.000 2.452 25 N HA 0.230 4.968 4.740 -0.002 0.000 0.266 25 N C 0.808 176.197 175.510 -0.202 0.000 1.175 25 N CA -0.100 52.835 53.050 -0.191 0.000 0.945 25 N CB 0.095 38.587 38.487 0.007 0.000 1.063 25 N HN 0.280 nan 8.380 nan 0.000 0.472 26 F N 2.029 121.920 119.950 -0.099 0.000 2.816 26 F HA 0.046 4.572 4.527 -0.002 0.000 0.302 26 F C 1.091 176.842 175.800 -0.081 0.000 1.178 26 F CA 0.368 58.284 58.000 -0.140 0.000 1.421 26 F CB -0.295 38.580 39.000 -0.208 0.000 1.114 26 F HN 0.649 nan 8.300 nan 0.000 0.573 27 H N -1.154 118.012 119.070 0.160 0.000 2.567 27 H HA 0.659 5.214 4.556 -0.002 0.000 0.267 27 H C 0.143 175.583 175.328 0.186 0.000 1.148 27 H CA -0.292 55.874 56.048 0.198 0.000 1.031 27 H CB 0.470 30.333 29.762 0.168 0.000 1.691 27 H HN 0.068 nan 8.280 nan 0.000 0.588 28 A N 0.900 123.797 122.820 0.128 0.000 2.515 28 A HA 0.594 4.913 4.320 -0.002 0.000 0.298 28 A C -1.230 176.184 177.584 -0.285 0.000 1.059 28 A CA -0.550 51.457 52.037 -0.050 0.000 0.698 28 A CB 1.651 20.517 19.000 -0.223 0.000 1.289 28 A HN 0.083 nan 8.150 nan 0.000 0.404 29 V N 2.403 122.186 119.914 -0.217 0.000 2.448 29 V HA 0.439 4.558 4.120 -0.002 0.000 0.295 29 V C -0.946 175.061 176.094 -0.147 0.000 1.025 29 V CA -0.314 61.880 62.300 -0.175 0.000 0.859 29 V CB 0.912 32.730 31.823 -0.009 0.000 0.988 29 V HN 0.804 nan 8.190 nan 0.000 0.431 30 Y N 2.586 122.996 120.300 0.183 0.000 2.408 30 Y HA 0.414 4.963 4.550 -0.002 0.000 0.324 30 Y C 1.637 177.603 175.900 0.110 0.000 1.302 30 Y CA -0.608 57.601 58.100 0.181 0.000 1.384 30 Y CB 0.429 38.930 38.460 0.068 0.000 1.367 30 Y HN 0.514 nan 8.280 nan 0.000 0.525 31 R N 0.754 121.225 120.500 -0.049 0.000 2.112 31 R HA -0.239 4.100 4.340 -0.002 0.000 0.242 31 R C 1.491 177.719 176.300 -0.120 0.000 1.137 31 R CA 2.507 58.310 56.100 -0.494 0.000 0.944 31 R CB -0.492 29.379 30.300 -0.715 0.000 0.857 31 R HN 0.971 nan 8.270 nan 0.000 0.435 32 D N -0.404 119.977 120.400 -0.032 0.000 2.224 32 D HA -0.162 4.477 4.640 -0.002 0.000 0.205 32 D C 1.073 177.417 176.300 0.073 0.000 0.965 32 D CA 1.039 55.047 54.000 0.015 0.000 0.852 32 D CB -0.505 40.303 40.800 0.014 0.000 0.947 32 D HN 0.268 nan 8.370 nan 0.000 0.494 33 D N 0.416 120.894 120.400 0.130 0.000 2.117 33 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 33 D C 2.191 178.534 176.300 0.072 0.000 0.982 33 D CA 0.380 54.484 54.000 0.173 0.000 0.828 33 D CB -0.267 40.661 40.800 0.214 0.000 0.967 33 D HN 0.190 nan 8.370 nan 0.000 0.464 34 L N 1.293 122.559 121.223 0.072 0.000 2.046 34 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 34 L C 2.137 178.992 176.870 -0.025 0.000 1.077 34 L CA 1.679 56.535 54.840 0.026 0.000 0.747 34 L CB -0.329 41.866 42.059 0.228 0.000 0.896 34 L HN -0.150 nan 8.230 nan 0.000 0.432 35 K N -0.700 119.713 120.400 0.022 0.000 2.063 35 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 35 K C 2.149 178.743 176.600 -0.009 0.000 1.048 35 K CA 1.660 57.958 56.287 0.018 0.000 0.928 35 K CB 0.018 32.534 32.500 0.027 0.000 0.713 35 K HN 0.137 nan 8.250 nan 0.000 0.442 36 K N 0.861 121.264 120.400 0.004 0.000 2.026 36 K HA -0.100 4.219 4.320 -0.002 0.000 0.208 36 K C 1.949 178.503 176.600 -0.077 0.000 1.048 36 K CA 1.167 57.486 56.287 0.052 0.000 0.929 36 K CB -0.284 32.344 32.500 0.215 0.000 0.713 36 K HN 0.149 nan 8.250 nan 0.000 0.439 37 L N 0.467 121.425 121.223 -0.441 0.000 2.012 37 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 37 L C 1.878 178.559 176.870 -0.315 0.000 1.073 37 L CA 1.354 55.709 54.840 -0.809 0.000 0.748 37 L CB -0.149 41.262 42.059 -1.080 0.000 0.891 37 L HN 0.185 nan 8.230 nan 0.000 0.431 38 L N -0.101 120.996 121.223 -0.210 0.000 2.017 38 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 38 L C 2.581 179.398 176.870 -0.090 0.000 1.073 38 L CA 1.893 56.641 54.840 -0.154 0.000 0.745 38 L CB -0.714 41.276 42.059 -0.115 0.000 0.894 38 L HN 0.445 nan 8.230 nan 0.000 0.432 39 E N -1.431 118.741 120.200 -0.045 0.000 2.511 39 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 39 E C 1.235 177.835 176.600 -0.001 0.000 1.066 39 E CA 1.127 57.520 56.400 -0.012 0.000 0.871 39 E CB -0.047 29.659 29.700 0.011 0.000 0.863 39 E HN 0.366 nan 8.360 nan 0.000 0.520 40 T N 0.479 115.033 114.554 -0.001 0.000 2.999 40 T HA 0.063 4.412 4.350 -0.002 0.000 0.247 40 T C 1.096 175.816 174.700 0.034 0.000 1.012 40 T CA 0.140 62.264 62.100 0.040 0.000 1.048 40 T CB 0.361 69.298 68.868 0.115 0.000 1.020 40 T HN 0.147 nan 8.240 nan 0.000 0.478 41 E N -0.057 120.143 120.200 -0.000 0.000 2.562 41 E HA 0.240 4.589 4.350 -0.002 0.000 0.214 41 E C -0.152 176.421 176.600 -0.045 0.000 0.979 41 E CA 0.007 56.411 56.400 0.006 0.000 1.002 41 E CB 0.479 30.203 29.700 0.041 0.000 1.048 41 E HN 0.338 nan 8.360 nan 0.000 0.488 42 C N 3.038 122.286 119.300 -0.087 0.000 2.493 42 C HA 0.512 4.971 4.460 -0.002 0.000 0.326 42 C C -2.151 172.746 174.990 -0.155 0.000 1.200 42 C CA -1.592 57.337 59.018 -0.149 0.000 1.739 42 C CB 1.919 29.533 27.740 -0.210 0.000 2.300 42 C HN 0.163 nan 8.230 nan 0.000 0.500 43 P HA 0.147 nan 4.420 nan 0.000 0.272 43 P C -0.073 177.091 177.300 -0.226 0.000 1.240 43 P CA 0.113 63.063 63.100 -0.250 0.000 0.791 43 P CB 0.592 32.039 31.700 -0.422 0.000 0.978 44 Q N 1.473 121.231 119.800 -0.070 0.000 2.077 44 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 44 Q C 2.032 178.058 176.000 0.044 0.000 0.989 44 Q CA 2.230 58.041 55.803 0.014 0.000 0.853 44 Q CB -2.064 26.720 28.738 0.077 0.000 0.907 44 Q HN 0.668 nan 8.270 nan 0.000 0.418 45 Y N -1.283 119.046 120.300 0.049 0.000 2.651 45 Y HA 0.119 4.668 4.550 -0.001 0.000 0.296 45 Y C 1.419 177.380 175.900 0.102 0.000 1.150 45 Y CA 0.355 58.490 58.100 0.059 0.000 1.348 45 Y CB -0.220 38.264 38.460 0.040 0.000 0.983 45 Y HN 0.084 nan 8.280 nan 0.000 0.555 46 I N -0.546 119.925 120.570 -0.165 0.000 3.300 46 I HA 0.030 4.199 4.170 -0.002 0.000 0.279 46 I C 2.423 178.644 176.117 0.173 0.000 1.172 46 I CA 0.098 61.404 61.300 0.011 0.000 1.431 46 I CB -0.082 37.775 38.000 -0.238 0.000 1.240 46 I HN -0.076 nan 8.210 nan 0.000 0.453 47 R N 1.492 122.014 120.500 0.036 0.000 2.080 47 R HA -0.185 4.154 4.340 -0.002 0.000 0.236 47 R C 2.103 178.488 176.300 0.141 0.000 1.137 47 R CA 1.499 57.647 56.100 0.079 0.000 0.943 47 R CB -0.487 29.825 30.300 0.019 0.000 0.846 47 R HN 0.210 nan 8.270 nan 0.000 0.431 48 K N 2.020 122.486 120.400 0.110 0.000 2.520 48 K HA -0.216 4.103 4.320 -0.002 0.000 0.197 48 K C 1.471 178.126 176.600 0.093 0.000 1.044 48 K CA 1.660 58.003 56.287 0.095 0.000 0.938 48 K CB -0.092 32.458 32.500 0.084 0.000 0.767 48 K HN 0.122 nan 8.250 nan 0.000 0.481 49 K N 0.362 120.844 120.400 0.136 0.000 2.228 49 K HA -0.012 4.307 4.320 -0.002 0.000 0.202 49 K C 0.048 176.658 176.600 0.017 0.000 1.051 49 K CA 0.891 57.194 56.287 0.025 0.000 0.960 49 K CB 0.036 32.473 32.500 -0.106 0.000 0.743 49 K HN 0.394 nan 8.250 nan 0.000 0.458 50 G N -0.913 107.968 108.800 0.135 0.000 3.233 50 G HA2 0.029 3.988 3.960 -0.002 0.000 0.686 50 G HA3 0.029 3.988 3.960 -0.002 0.000 0.686 50 G C 0.222 175.258 174.900 0.227 0.000 1.153 50 G CA -0.371 44.804 45.100 0.124 0.000 0.853 50 G HN 0.225 nan 8.290 nan 0.000 0.582 51 A N 1.156 124.099 122.820 0.205 0.000 2.019 51 A HA 0.065 4.384 4.320 -0.002 0.000 0.219 51 A C 1.964 179.698 177.584 0.250 0.000 1.164 51 A CA 2.387 54.567 52.037 0.239 0.000 0.644 51 A CB -0.148 18.933 19.000 0.136 0.000 0.805 51 A HN 0.688 nan 8.150 nan 0.000 0.449 52 D N -0.503 119.996 120.400 0.165 0.000 2.162 52 D HA -0.041 4.598 4.640 -0.002 0.000 0.203 52 D C 2.087 178.495 176.300 0.180 0.000 0.967 52 D CA 1.089 55.182 54.000 0.155 0.000 0.840 52 D CB -0.086 40.761 40.800 0.078 0.000 0.972 52 D HN 0.218 nan 8.370 nan 0.000 0.482 53 V N 0.015 119.991 119.914 0.104 0.000 2.307 53 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 53 V C 2.143 178.251 176.094 0.024 0.000 1.045 53 V CA 1.341 63.643 62.300 0.003 0.000 1.024 53 V CB -0.581 31.167 31.823 -0.124 0.000 0.651 53 V HN 0.275 nan 8.190 nan 0.000 0.449 54 W N -0.894 120.454 121.300 0.080 0.000 2.338 54 W HA -0.229 4.429 4.660 -0.002 0.000 0.304 54 W C 2.405 178.977 176.519 0.090 0.000 1.212 54 W CA 1.511 58.896 57.345 0.067 0.000 1.264 54 W CB -0.427 29.071 29.460 0.064 0.000 1.142 54 W HN 0.234 nan 8.180 nan 0.000 0.512 55 F N 1.436 121.552 119.950 0.277 0.000 2.102 55 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 55 F C 2.298 178.177 175.800 0.132 0.000 1.105 55 F CA 1.916 60.024 58.000 0.180 0.000 1.239 55 F CB -0.512 38.568 39.000 0.133 0.000 0.991 55 F HN -0.361 nan 8.300 nan 0.000 0.474 56 K N 0.608 121.166 120.400 0.264 0.000 2.103 56 K HA -0.240 4.079 4.320 -0.002 0.000 0.207 56 K C 2.089 178.702 176.600 0.022 0.000 1.048 56 K CA 1.810 58.175 56.287 0.130 0.000 0.930 56 K CB -0.457 32.110 32.500 0.110 0.000 0.716 56 K HN 0.480 nan 8.250 nan 0.000 0.444 57 E N -0.277 119.943 120.200 0.033 0.000 2.107 57 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 57 E C 1.578 178.192 176.600 0.023 0.000 0.982 57 E CA 0.818 57.223 56.400 0.009 0.000 0.809 57 E CB 0.091 29.771 29.700 -0.033 0.000 0.756 57 E HN 0.230 nan 8.360 nan 0.000 0.459 58 L N 0.389 121.626 121.223 0.024 0.000 2.307 58 L HA 0.027 4.366 4.340 -0.002 0.000 0.211 58 L C 1.032 177.803 176.870 -0.165 0.000 1.099 58 L CA 0.117 54.933 54.840 -0.040 0.000 0.816 58 L CB 0.096 42.147 42.059 -0.012 0.000 0.952 58 L HN 0.028 nan 8.230 nan 0.000 0.455 59 D N 0.914 121.134 120.400 -0.300 0.000 2.551 59 D HA 0.050 4.689 4.640 -0.002 0.000 0.223 59 D C 1.358 177.583 176.300 -0.125 0.000 1.144 59 D CA 0.008 53.830 54.000 -0.297 0.000 1.025 59 D CB 0.359 40.863 40.800 -0.492 0.000 1.085 59 D HN -0.030 nan 8.370 nan 0.000 0.506 60 I N 2.257 122.777 120.570 -0.083 0.000 2.163 60 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 60 I C 1.945 178.047 176.117 -0.024 0.000 1.085 60 I CA 0.976 62.249 61.300 -0.044 0.000 1.347 60 I CB -1.108 36.870 38.000 -0.038 0.000 1.044 60 I HN 0.447 nan 8.210 nan 0.000 0.408 61 N N 1.230 119.919 118.700 -0.019 0.000 2.461 61 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 61 N C 0.576 176.095 175.510 0.015 0.000 1.134 61 N CA 1.125 54.175 53.050 0.001 0.000 0.878 61 N CB -0.847 37.644 38.487 0.008 0.000 0.972 61 N HN 0.506 nan 8.380 nan 0.000 0.456 62 T N -1.739 112.822 114.554 0.011 0.000 3.882 62 T HA -0.226 4.123 4.350 -0.002 0.000 0.366 62 T C -0.235 174.509 174.700 0.073 0.000 0.760 62 T CA 1.044 63.170 62.100 0.045 0.000 1.931 62 T CB -2.510 66.387 68.868 0.048 0.000 1.807 62 T HN 0.575 nan 8.240 nan 0.000 0.790 63 D N -0.381 120.065 120.400 0.077 0.000 2.368 63 D HA 0.405 5.044 4.640 -0.002 0.000 0.218 63 D C 1.711 178.110 176.300 0.166 0.000 1.112 63 D CA 0.281 54.342 54.000 0.102 0.000 0.834 63 D CB -0.277 40.572 40.800 0.082 0.000 0.953 63 D HN 1.484 nan 8.370 nan 0.000 0.505 64 G N -0.845 108.092 108.800 0.228 0.000 2.143 64 G HA2 0.019 3.978 3.960 -0.002 0.000 0.249 64 G HA3 0.019 3.978 3.960 -0.002 0.000 0.249 64 G C 0.304 175.532 174.900 0.547 0.000 0.981 64 G CA 0.127 45.459 45.100 0.387 0.000 0.665 64 G HN 0.991 nan 8.290 nan 0.000 0.528 65 A N -1.535 121.483 122.820 0.330 0.000 2.594 65 A HA 0.864 5.183 4.320 -0.002 0.000 0.291 65 A C -0.860 176.730 177.584 0.011 0.000 1.105 65 A CA -0.096 52.074 52.037 0.221 0.000 0.694 65 A CB 1.911 20.916 19.000 0.008 0.000 1.291 65 A HN 1.276 nan 8.150 nan 0.000 0.410 66 V N 2.996 122.920 119.914 0.016 0.000 2.357 66 V HA 0.340 4.459 4.120 -0.002 0.000 0.284 66 V C -0.212 175.963 176.094 0.134 0.000 1.018 66 V CA -0.705 61.600 62.300 0.008 0.000 0.841 66 V CB 0.989 32.837 31.823 0.041 0.000 0.991 66 V HN 1.036 nan 8.190 nan 0.000 0.437 67 N N 3.537 122.300 118.700 0.104 0.000 2.476 67 N HA 0.252 4.991 4.740 -0.002 0.000 0.287 67 N C 0.818 176.357 175.510 0.049 0.000 1.262 67 N CA -0.724 52.430 53.050 0.172 0.000 0.980 67 N CB 0.397 38.955 38.487 0.118 0.000 1.163 67 N HN 0.320 nan 8.380 nan 0.000 0.592 68 F N 0.219 120.007 119.950 -0.270 0.000 2.069 68 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 68 F C 2.148 177.820 175.800 -0.213 0.000 1.113 68 F CA 1.807 59.461 58.000 -0.577 0.000 1.214 68 F CB -0.369 38.339 39.000 -0.486 0.000 0.978 68 F HN 0.339 nan 8.300 nan 0.000 0.474 69 Q N 0.538 120.214 119.800 -0.206 0.000 2.112 69 Q HA -0.244 4.095 4.340 -0.002 0.000 0.206 69 Q C 2.155 178.005 176.000 -0.250 0.000 0.987 69 Q CA 2.146 57.797 55.803 -0.254 0.000 0.858 69 Q CB -0.748 27.938 28.738 -0.085 0.000 0.905 69 Q HN 0.614 nan 8.270 nan 0.000 0.420 70 E N -0.317 119.794 120.200 -0.148 0.000 2.150 70 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 70 E C 1.670 178.202 176.600 -0.114 0.000 0.985 70 E CA 0.490 56.824 56.400 -0.109 0.000 0.814 70 E CB -0.191 29.471 29.700 -0.063 0.000 0.752 70 E HN 0.247 nan 8.360 nan 0.000 0.466 71 F N 1.380 121.149 119.950 -0.300 0.000 2.186 71 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 71 F C 1.746 177.331 175.800 -0.357 0.000 1.090 71 F CA 1.053 58.882 58.000 -0.287 0.000 1.307 71 F CB -0.134 38.674 39.000 -0.319 0.000 1.019 71 F HN -0.083 nan 8.300 nan 0.000 0.489 72 L N -0.008 120.821 121.223 -0.656 0.000 2.261 72 L HA -0.242 4.097 4.340 -0.002 0.000 0.216 72 L C 2.403 179.000 176.870 -0.455 0.000 1.114 72 L CA 1.080 55.519 54.840 -0.669 0.000 0.777 72 L CB -0.640 41.065 42.059 -0.590 0.000 0.910 72 L HN 0.245 nan 8.230 nan 0.000 0.440 73 I N -0.670 119.701 120.570 -0.332 0.000 2.252 73 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 73 I C 2.432 178.425 176.117 -0.207 0.000 1.102 73 I CA 0.950 62.131 61.300 -0.198 0.000 1.385 73 I CB -0.130 37.809 38.000 -0.101 0.000 1.064 73 I HN 0.233 nan 8.210 nan 0.000 0.414 74 L N 0.387 121.414 121.223 -0.327 0.000 2.056 74 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 74 L C 2.357 178.966 176.870 -0.435 0.000 1.078 74 L CA 1.712 56.303 54.840 -0.416 0.000 0.749 74 L CB -0.408 41.308 42.059 -0.571 0.000 0.901 74 L HN -0.037 nan 8.230 nan 0.000 0.433 75 V N -0.087 119.479 119.914 -0.579 0.000 2.343 75 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 75 V C 2.491 178.434 176.094 -0.252 0.000 1.051 75 V CA 2.250 64.276 62.300 -0.457 0.000 1.036 75 V CB -0.522 30.972 31.823 -0.548 0.000 0.654 75 V HN 0.438 nan 8.190 nan 0.000 0.451 76 I N -0.545 119.893 120.570 -0.221 0.000 2.252 76 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 76 I C 2.528 178.608 176.117 -0.062 0.000 1.102 76 I CA 1.476 62.700 61.300 -0.125 0.000 1.385 76 I CB -0.308 37.623 38.000 -0.114 0.000 1.064 76 I HN 0.185 nan 8.210 nan 0.000 0.414 77 K N 0.367 120.742 120.400 -0.042 0.000 2.097 77 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 77 K C 2.103 178.742 176.600 0.064 0.000 1.049 77 K CA 1.463 57.782 56.287 0.053 0.000 0.933 77 K CB -0.080 32.524 32.500 0.174 0.000 0.717 77 K HN 0.227 nan 8.250 nan 0.000 0.442 78 M N -1.086 118.506 119.600 -0.013 0.000 2.200 78 M HA -0.050 4.428 4.480 -0.002 0.000 0.265 78 M C 2.178 178.511 176.300 0.055 0.000 1.066 78 M CA 1.623 56.928 55.300 0.010 0.000 1.127 78 M CB -0.316 32.224 32.600 -0.100 0.000 1.379 78 M HN 0.344 nan 8.290 nan 0.000 0.420 79 G N -0.214 108.592 108.800 0.010 0.000 2.421 79 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 79 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 79 G C 1.464 176.409 174.900 0.075 0.000 1.171 79 G CA 0.677 45.796 45.100 0.031 0.000 0.775 79 G HN 0.288 nan 8.290 nan 0.000 0.543 80 V N 1.470 121.419 119.914 0.058 0.000 2.332 80 V HA -0.145 3.973 4.120 -0.002 0.000 0.248 80 V C 3.298 179.467 176.094 0.126 0.000 1.055 80 V CA 2.118 64.469 62.300 0.085 0.000 1.038 80 V CB -0.682 31.175 31.823 0.056 0.000 0.651 80 V HN 0.486 nan 8.190 nan 0.000 0.450 81 A N -0.342 122.555 122.820 0.128 0.000 1.897 81 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 81 A C 2.417 180.051 177.584 0.083 0.000 1.181 81 A CA 1.797 53.913 52.037 0.131 0.000 0.620 81 A CB -0.713 18.446 19.000 0.265 0.000 0.821 81 A HN 0.548 nan 8.150 nan 0.000 0.443 82 A N -0.946 121.965 122.820 0.152 0.000 1.877 82 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 82 A C 2.160 179.777 177.584 0.055 0.000 1.186 82 A CA 1.787 53.893 52.037 0.116 0.000 0.620 82 A CB -1.048 18.046 19.000 0.155 0.000 0.822 82 A HN 0.767 nan 8.150 nan 0.000 0.443 83 H N -0.000 119.078 119.070 0.013 0.000 2.319 83 H HA -0.150 4.404 4.556 -0.002 0.000 0.299 83 H C 2.108 177.399 175.328 -0.062 0.000 1.092 83 H CA 2.121 58.189 56.048 0.033 0.000 1.302 83 H CB -0.097 29.709 29.762 0.073 0.000 1.373 83 H HN 0.515 nan 8.280 nan 0.000 0.497 84 K N 0.716 121.024 120.400 -0.153 0.000 2.148 84 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 84 K C 2.364 178.635 176.600 -0.548 0.000 1.050 84 K CA 0.984 57.014 56.287 -0.429 0.000 0.942 84 K CB 0.130 32.545 32.500 -0.140 0.000 0.724 84 K HN 0.121 nan 8.250 nan 0.000 0.446 85 K N 0.324 120.517 120.400 -0.345 0.000 2.148 85 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 85 K C 2.173 178.600 176.600 -0.288 0.000 1.050 85 K CA 1.411 57.504 56.287 -0.324 0.000 0.942 85 K CB -0.033 32.250 32.500 -0.361 0.000 0.724 85 K HN 0.321 nan 8.250 nan 0.000 0.446 86 S N 1.135 116.675 115.700 -0.267 0.000 2.419 86 S HA -0.155 4.314 4.470 -0.002 0.000 0.233 86 S C 1.287 175.819 174.600 -0.113 0.000 1.016 86 S CA 0.970 59.080 58.200 -0.151 0.000 0.974 86 S CB -0.452 62.707 63.200 -0.069 0.000 0.786 86 S HN 0.464 nan 8.310 nan 0.000 0.492 87 H N -0.971 118.002 119.070 -0.162 0.000 2.562 87 H HA 0.609 5.164 4.556 -0.002 0.000 0.249 87 H C -0.895 174.370 175.328 -0.104 0.000 1.195 87 H CA -0.637 55.334 56.048 -0.128 0.000 0.938 87 H CB -0.091 29.581 29.762 -0.150 0.000 1.891 87 H HN 0.195 nan 8.280 nan 0.000 0.595 88 E N 1.713 121.784 120.200 -0.216 0.000 2.166 88 E HA 0.280 4.628 4.350 -0.002 0.000 0.275 88 E C -0.306 176.244 176.600 -0.083 0.000 0.941 88 E CA -0.482 55.824 56.400 -0.157 0.000 0.784 88 E CB 1.831 31.405 29.700 -0.211 0.000 1.115 88 E HN 0.469 nan 8.360 nan 0.000 0.399 89 E N 0.613 120.785 120.200 -0.047 0.000 4.034 89 E HA 0.654 5.002 4.350 -0.002 0.000 0.297 89 E C -0.351 176.226 176.600 -0.037 0.000 1.372 89 E CA -0.590 55.790 56.400 -0.033 0.000 1.555 89 E CB 0.586 30.277 29.700 -0.016 0.000 1.488 89 E HN 0.297 nan 8.360 nan 0.000 0.782 90 S N 0.000 115.684 115.700 -0.026 0.000 2.498 90 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 90 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 90 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517