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 2fb6_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSANDKLT ILWTTDNKDT VFNXLAXYAL NSKNRGWWKH INIILWGASV DATA SEQUENCE KLVANDTQVQ TEILEXLQSG ITIEACQDCC ENFGVASIIT NLGITVRYXG DATA SEQUENCE IPLTEYLKNG EKILSI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.525 175.510 0.025 0.000 1.280 -1 N CA 0.000 53.063 53.050 0.021 0.000 0.885 -1 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 A N 1.744 124.618 122.820 0.091 0.000 2.546 3 A HA 0.610 4.929 4.320 -0.002 0.000 0.243 3 A C 1.247 178.907 177.584 0.127 0.000 1.063 3 A CA 0.788 52.882 52.037 0.096 0.000 0.757 3 A CB -0.621 18.422 19.000 0.071 0.000 0.991 3 A HN 1.126 nan 8.150 nan 0.000 0.503 4 N N 0.281 119.084 118.700 0.173 0.000 2.965 4 N HA -0.134 4.605 4.740 -0.002 0.000 0.232 4 N C 0.122 175.828 175.510 0.327 0.000 0.913 4 N CA 1.635 54.824 53.050 0.233 0.000 0.981 4 N CB -0.848 37.715 38.487 0.127 0.000 1.077 4 N HN 0.737 nan 8.380 nan 0.000 0.589 5 D N -0.187 120.409 120.400 0.327 0.000 2.369 5 D HA 0.109 4.748 4.640 -0.002 0.000 0.211 5 D C 0.301 176.945 176.300 0.575 0.000 1.077 5 D CA 0.256 54.497 54.000 0.401 0.000 0.842 5 D CB 0.367 41.346 40.800 0.298 0.000 0.947 5 D HN 0.348 nan 8.370 nan 0.000 0.509 6 K N 1.202 121.869 120.400 0.445 0.000 2.345 6 K HA 0.392 4.711 4.320 -0.002 0.000 0.255 6 K C -1.429 175.040 176.600 -0.217 0.000 0.934 6 K CA -0.739 55.663 56.287 0.192 0.000 0.801 6 K CB 1.810 34.352 32.500 0.069 0.000 1.137 6 K HN -0.145 nan 8.250 nan 0.000 0.424 7 L N 2.772 123.688 121.223 -0.513 0.000 2.346 7 L HA 0.504 4.843 4.340 -0.002 0.000 0.276 7 L C -1.102 175.523 176.870 -0.407 0.000 1.006 7 L CA 0.153 54.512 54.840 -0.802 0.000 0.817 7 L CB 2.135 43.348 42.059 -1.411 0.000 1.272 7 L HN 0.622 nan 8.230 nan 0.000 0.421 8 T N 6.068 120.433 114.554 -0.315 0.000 2.823 8 T HA 0.631 4.980 4.350 -0.002 0.000 0.279 8 T C -0.340 174.284 174.700 -0.127 0.000 0.998 8 T CA -0.118 61.850 62.100 -0.219 0.000 0.994 8 T CB 0.869 69.582 68.868 -0.259 0.000 0.960 8 T HN 0.424 nan 8.240 nan 0.000 0.448 9 I N 3.522 124.060 120.570 -0.054 0.000 2.389 9 I HA 0.333 4.501 4.170 -0.002 0.000 0.288 9 I C -0.708 175.470 176.117 0.102 0.000 0.999 9 I CA -0.977 60.333 61.300 0.016 0.000 1.129 9 I CB 1.698 39.711 38.000 0.022 0.000 1.288 9 I HN 0.322 nan 8.210 nan 0.000 0.444 10 L N 7.878 129.169 121.223 0.113 0.000 2.295 10 L HA 0.288 4.627 4.340 -0.002 0.000 0.288 10 L C -0.955 176.060 176.870 0.242 0.000 1.079 10 L CA -0.016 54.929 54.840 0.176 0.000 0.830 10 L CB 0.175 42.303 42.059 0.115 0.000 1.200 10 L HN 0.577 nan 8.230 nan 0.000 0.438 11 W N 5.605 126.946 121.300 0.068 0.000 2.317 11 W HA 0.392 5.038 4.660 -0.024 0.000 0.327 11 W C 0.627 177.190 176.519 0.074 0.000 1.036 11 W CA -0.442 56.935 57.345 0.052 0.000 1.419 11 W CB 0.869 30.355 29.460 0.043 0.000 1.253 11 W HN 0.793 nan 8.180 nan 0.000 0.392 12 T N 0.715 115.499 114.554 0.383 0.000 3.000 12 T HA 0.075 4.424 4.350 -0.002 0.000 0.248 12 T C 0.883 175.713 174.700 0.216 0.000 1.034 12 T CA 0.389 62.607 62.100 0.197 0.000 1.060 12 T CB -0.162 68.762 68.868 0.094 0.000 0.983 12 T HN 0.272 nan 8.240 nan 0.000 0.482 13 T N 3.023 117.786 114.554 0.348 0.000 2.918 13 T HA 0.247 4.596 4.350 -0.002 0.000 0.302 13 T C 0.343 175.212 174.700 0.283 0.000 1.045 13 T CA 0.081 62.326 62.100 0.242 0.000 1.114 13 T CB 0.616 69.583 68.868 0.165 0.000 0.965 13 T HN 0.507 nan 8.240 nan 0.000 0.540 14 D N 2.392 122.882 120.400 0.150 0.000 2.462 14 D HA 0.039 4.678 4.640 -0.002 0.000 0.221 14 D C 0.321 176.670 176.300 0.082 0.000 1.173 14 D CA -0.340 53.732 54.000 0.120 0.000 0.831 14 D CB -0.392 40.437 40.800 0.048 0.000 1.001 14 D HN 0.364 nan 8.370 nan 0.000 0.499 15 N N 1.865 120.609 118.700 0.075 0.000 2.399 15 N HA -0.003 4.736 4.740 -0.002 0.000 0.259 15 N C 0.715 176.228 175.510 0.005 0.000 1.160 15 N CA 0.041 53.114 53.050 0.039 0.000 0.946 15 N CB 0.800 39.305 38.487 0.030 0.000 1.156 15 N HN 0.109 nan 8.380 nan 0.000 0.489 16 K N 2.333 122.740 120.400 0.011 0.000 2.097 16 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 16 K C 0.740 177.363 176.600 0.038 0.000 1.049 16 K CA 1.126 57.387 56.287 -0.043 0.000 0.933 16 K CB 0.227 32.804 32.500 0.129 0.000 0.717 16 K HN 0.503 nan 8.250 nan 0.000 0.442 17 D N 0.191 120.649 120.400 0.096 0.000 2.123 17 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 17 D C 1.827 178.160 176.300 0.055 0.000 0.992 17 D CA 1.362 55.430 54.000 0.113 0.000 0.833 17 D CB -0.243 40.603 40.800 0.076 0.000 0.954 17 D HN 0.131 nan 8.370 nan 0.000 0.455 18 T N 0.254 114.804 114.554 -0.006 0.000 2.857 18 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 18 T C 2.239 176.855 174.700 -0.141 0.000 1.048 18 T CA 0.427 62.496 62.100 -0.051 0.000 1.139 18 T CB -0.155 68.684 68.868 -0.047 0.000 0.874 18 T HN -0.049 nan 8.240 nan 0.000 0.455 19 V N 0.959 120.733 119.914 -0.233 0.000 2.287 19 V HA -0.148 3.971 4.120 -0.002 0.000 0.248 19 V C 2.119 178.000 176.094 -0.355 0.000 1.053 19 V CA 1.775 63.801 62.300 -0.457 0.000 1.027 19 V CB -0.680 30.827 31.823 -0.526 0.000 0.646 19 V HN 0.387 nan 8.190 nan 0.000 0.447 20 F N -0.273 119.638 119.950 -0.066 0.000 2.149 20 F HA 0.048 4.579 4.527 0.007 0.000 0.294 20 F C 1.598 177.376 175.800 -0.036 0.000 1.095 20 F CA 0.454 58.430 58.000 -0.041 0.000 1.276 20 F CB -0.605 38.392 39.000 -0.006 0.000 1.023 20 F HN 0.170 nan 8.300 nan 0.000 0.480 27 A N 1.407 124.210 122.820 -0.028 0.000 1.873 27 A HA -0.059 4.260 4.320 -0.002 0.000 0.215 27 A C 1.928 179.433 177.584 -0.131 0.000 1.186 27 A CA 2.001 53.965 52.037 -0.123 0.000 0.616 27 A CB -0.912 18.054 19.000 -0.056 0.000 0.823 27 A HN 0.470 nan 8.150 nan 0.000 0.442 28 L N -0.245 120.926 121.223 -0.085 0.000 2.017 28 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 28 L C 2.480 179.244 176.870 -0.177 0.000 1.073 28 L CA 1.373 56.156 54.840 -0.095 0.000 0.745 28 L CB -0.535 41.493 42.059 -0.050 0.000 0.894 28 L HN 0.456 nan 8.230 nan 0.000 0.432 29 N N -0.749 117.828 118.700 -0.206 0.000 2.142 29 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 29 N C 1.973 177.055 175.510 -0.714 0.000 1.023 29 N CA 1.505 54.313 53.050 -0.403 0.000 0.852 29 N CB -0.006 38.303 38.487 -0.297 0.000 0.998 29 N HN 0.218 nan 8.380 nan 0.000 0.424 30 S N 1.140 116.539 115.700 -0.502 0.000 2.359 30 S HA -0.151 4.317 4.470 -0.002 0.000 0.224 30 S C 1.913 176.356 174.600 -0.262 0.000 1.035 30 S CA 1.328 59.336 58.200 -0.319 0.000 1.018 30 S CB -0.109 63.044 63.200 -0.078 0.000 0.876 30 S HN 0.259 nan 8.310 nan 0.000 0.448 31 K N 1.894 122.176 120.400 -0.197 0.000 2.025 31 K HA 0.061 4.379 4.320 -0.002 0.000 0.207 31 K C 1.715 178.201 176.600 -0.189 0.000 1.049 31 K CA 1.246 57.453 56.287 -0.134 0.000 0.933 31 K CB -0.333 32.113 32.500 -0.091 0.000 0.714 31 K HN 0.134 nan 8.250 nan 0.000 0.438 32 N N 0.447 119.004 118.700 -0.238 0.000 2.244 32 N HA -0.091 4.648 4.740 -0.002 0.000 0.183 32 N C 1.277 176.618 175.510 -0.281 0.000 1.016 32 N CA 1.038 53.954 53.050 -0.222 0.000 0.866 32 N CB -0.002 38.368 38.487 -0.196 0.000 0.980 32 N HN 0.223 nan 8.380 nan 0.000 0.430 33 R N -0.706 119.511 120.500 -0.471 0.000 2.312 33 R HA 0.194 4.533 4.340 -0.002 0.000 0.205 33 R C 0.876 176.953 176.300 -0.371 0.000 0.904 33 R CA 0.481 56.267 56.100 -0.522 0.000 1.052 33 R CB 0.450 30.163 30.300 -0.979 0.000 1.014 33 R HN 0.144 nan 8.270 nan 0.000 0.503 34 G N 0.204 108.831 108.800 -0.288 0.000 2.136 34 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.242 34 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.242 34 G C 0.376 175.274 174.900 -0.003 0.000 0.989 34 G CA 0.059 45.090 45.100 -0.114 0.000 0.682 34 G HN 0.267 nan 8.290 nan 0.000 0.522 35 W N -0.838 120.370 121.300 -0.152 0.000 2.363 35 W HA 0.300 4.956 4.660 -0.007 0.000 0.296 35 W C 1.033 177.227 176.519 -0.543 0.000 1.212 35 W CA 0.362 57.521 57.345 -0.309 0.000 1.260 35 W CB -0.471 28.827 29.460 -0.270 0.000 1.131 35 W HN 0.389 nan 8.180 nan 0.000 0.530 36 W N 0.443 121.810 121.300 0.112 0.000 2.683 36 W HA 0.283 4.947 4.660 0.008 0.000 0.329 36 W C 1.246 177.723 176.519 -0.070 0.000 1.037 36 W CA -0.867 56.496 57.345 0.030 0.000 1.232 36 W CB 1.108 30.578 29.460 0.016 0.000 1.390 36 W HN -0.405 nan 8.180 nan 0.000 0.465 37 K N 0.772 121.234 120.400 0.103 0.000 2.155 37 K HA -0.053 4.266 4.320 -0.002 0.000 0.203 37 K C -0.284 176.043 176.600 -0.454 0.000 1.052 37 K CA 0.994 57.145 56.287 -0.226 0.000 0.948 37 K CB 0.004 32.298 32.500 -0.344 0.000 0.728 37 K HN 0.459 nan 8.250 nan 0.000 0.448 38 H N -0.905 118.258 119.070 0.154 0.000 2.667 38 H HA 0.438 4.991 4.556 -0.004 0.000 0.353 38 H C -1.028 174.316 175.328 0.026 0.000 1.072 38 H CA -0.595 55.495 56.048 0.069 0.000 1.214 38 H CB 1.836 31.624 29.762 0.044 0.000 1.600 38 H HN -0.107 nan 8.280 nan 0.000 0.527 39 I N 2.501 123.117 120.570 0.076 0.000 2.512 39 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 39 I C -0.774 175.325 176.117 -0.030 0.000 1.069 39 I CA -0.615 60.664 61.300 -0.035 0.000 1.056 39 I CB 1.852 39.818 38.000 -0.057 0.000 1.229 39 I HN 0.522 nan 8.210 nan 0.000 0.429 40 N N 6.832 125.483 118.700 -0.081 0.000 2.342 40 N HA 0.637 5.376 4.740 -0.002 0.000 0.293 40 N C -1.417 174.071 175.510 -0.037 0.000 1.026 40 N CA -0.374 52.637 53.050 -0.065 0.000 0.857 40 N CB 1.640 40.042 38.487 -0.142 0.000 1.256 40 N HN 0.472 nan 8.380 nan 0.000 0.484 41 I N 3.594 124.189 120.570 0.041 0.000 2.406 41 I HA 0.405 4.574 4.170 -0.002 0.000 0.290 41 I C -0.407 175.802 176.117 0.154 0.000 0.999 41 I CA -0.774 60.600 61.300 0.123 0.000 1.124 41 I CB 1.561 39.683 38.000 0.203 0.000 1.289 41 I HN 0.398 nan 8.210 nan 0.000 0.441 42 I N 6.695 127.383 120.570 0.196 0.000 2.330 42 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 42 I C -0.577 175.670 176.117 0.218 0.000 1.001 42 I CA -0.680 60.747 61.300 0.213 0.000 1.193 42 I CB 1.565 39.743 38.000 0.297 0.000 1.345 42 I HN 0.327 nan 8.210 nan 0.000 0.461 43 L N 8.053 129.330 121.223 0.090 0.000 2.261 43 L HA 0.429 4.768 4.340 -0.002 0.000 0.289 43 L C -1.386 175.528 176.870 0.073 0.000 1.059 43 L CA 0.168 54.971 54.840 -0.061 0.000 0.816 43 L CB 0.400 42.319 42.059 -0.232 0.000 1.191 43 L HN 0.572 nan 8.230 nan 0.000 0.431 44 W N 6.589 127.830 121.300 -0.098 0.000 3.423 44 W HA 0.552 5.225 4.660 0.023 0.000 0.330 44 W C -0.040 176.475 176.519 -0.007 0.000 1.102 44 W CA -0.078 57.241 57.345 -0.043 0.000 1.261 44 W CB 1.311 30.769 29.460 -0.003 0.000 1.283 44 W HN 0.824 nan 8.180 nan 0.000 0.447 45 G N 2.270 111.336 108.800 0.444 0.000 2.384 45 G HA2 0.173 4.132 3.960 -0.002 0.000 0.200 45 G HA3 0.173 4.132 3.960 -0.002 0.000 0.200 45 G C 0.700 175.764 174.900 0.273 0.000 1.205 45 G CA 0.229 45.510 45.100 0.302 0.000 1.116 45 G HN 1.283 nan 8.290 nan 0.000 0.547 46 A N -0.200 122.708 122.820 0.146 0.000 1.978 46 A HA 0.110 4.429 4.320 -0.002 0.000 0.220 46 A C 2.804 180.387 177.584 -0.000 0.000 1.170 46 A CA 3.546 55.614 52.037 0.052 0.000 0.636 46 A CB -1.066 17.951 19.000 0.029 0.000 0.810 46 A HN 2.283 nan 8.150 nan 0.000 0.448 47 S N -0.274 115.400 115.700 -0.044 0.000 2.400 47 S HA -0.152 4.317 4.470 -0.002 0.000 0.232 47 S C 1.688 176.109 174.600 -0.297 0.000 1.025 47 S CA 1.485 59.520 58.200 -0.275 0.000 0.993 47 S CB -0.971 61.765 63.200 -0.772 0.000 0.808 47 S HN 0.278 nan 8.310 nan 0.000 0.478 48 V N 2.178 122.034 119.914 -0.097 0.000 2.343 48 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 48 V C 2.762 178.875 176.094 0.031 0.000 1.051 48 V CA 2.165 64.455 62.300 -0.016 0.000 1.036 48 V CB -0.740 31.178 31.823 0.159 0.000 0.654 48 V HN 0.559 nan 8.190 nan 0.000 0.451 49 K N -0.269 120.145 120.400 0.022 0.000 2.057 49 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 49 K C 2.131 178.688 176.600 -0.073 0.000 1.050 49 K CA 1.479 57.710 56.287 -0.093 0.000 0.935 49 K CB -0.218 32.096 32.500 -0.310 0.000 0.715 49 K HN 0.331 nan 8.250 nan 0.000 0.439 50 L N 0.747 121.925 121.223 -0.075 0.000 1.994 50 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 50 L C 1.963 178.814 176.870 -0.032 0.000 1.071 50 L CA 1.548 56.365 54.840 -0.039 0.000 0.745 50 L CB -0.483 41.571 42.059 -0.009 0.000 0.892 50 L HN -0.011 nan 8.230 nan 0.000 0.431 51 V N 0.169 120.026 119.914 -0.095 0.000 2.407 51 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 51 V C 2.793 178.871 176.094 -0.027 0.000 1.055 51 V CA 1.613 63.869 62.300 -0.073 0.000 1.049 51 V CB -1.348 30.361 31.823 -0.189 0.000 0.662 51 V HN 0.630 nan 8.190 nan 0.000 0.455 52 A N 0.026 122.828 122.820 -0.029 0.000 1.972 52 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 52 A C 1.944 179.529 177.584 0.003 0.000 1.169 52 A CA 2.300 54.333 52.037 -0.007 0.000 0.635 52 A CB -0.540 18.465 19.000 0.008 0.000 0.810 52 A HN 0.682 nan 8.150 nan 0.000 0.446 53 N N -1.205 117.496 118.700 0.002 0.000 2.294 53 N HA 0.059 4.798 4.740 -0.002 0.000 0.186 53 N C -0.307 175.219 175.510 0.027 0.000 1.107 53 N CA 0.111 53.166 53.050 0.008 0.000 0.884 53 N CB 0.609 39.092 38.487 -0.006 0.000 1.030 53 N HN 0.290 nan 8.380 nan 0.000 0.482 54 D N 0.008 120.435 120.400 0.043 0.000 2.414 54 D HA 0.150 4.789 4.640 -0.002 0.000 0.232 54 D C 0.383 176.740 176.300 0.097 0.000 1.070 54 D CA -0.054 53.992 54.000 0.076 0.000 0.839 54 D CB 1.283 42.143 40.800 0.100 0.000 1.079 54 D HN 0.001 nan 8.370 nan 0.000 0.521 55 T N 3.037 117.642 114.554 0.085 0.000 2.759 55 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 55 T C 1.789 176.558 174.700 0.115 0.000 1.042 55 T CA 1.328 63.476 62.100 0.081 0.000 1.140 55 T CB 0.131 69.034 68.868 0.057 0.000 0.864 55 T HN 0.511 nan 8.240 nan 0.000 0.455 56 Q N 0.184 120.074 119.800 0.151 0.000 2.084 56 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 56 Q C 2.594 178.810 176.000 0.359 0.000 0.978 56 Q CA 1.099 57.021 55.803 0.198 0.000 0.844 56 Q CB -0.348 28.495 28.738 0.174 0.000 0.898 56 Q HN 0.366 nan 8.270 nan 0.000 0.426 57 V N 1.174 121.314 119.914 0.376 0.000 2.343 57 V HA -0.288 3.830 4.120 -0.002 0.000 0.247 57 V C 2.109 178.342 176.094 0.232 0.000 1.051 57 V CA 1.843 64.326 62.300 0.306 0.000 1.036 57 V CB -0.596 31.328 31.823 0.169 0.000 0.654 57 V HN 0.385 nan 8.190 nan 0.000 0.451 58 Q N -0.226 119.672 119.800 0.163 0.000 2.135 58 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 58 Q C 2.342 178.413 176.000 0.118 0.000 0.981 58 Q CA 2.132 58.006 55.803 0.118 0.000 0.856 58 Q CB -0.485 28.301 28.738 0.079 0.000 0.902 58 Q HN 0.646 nan 8.270 nan 0.000 0.425 59 T N 1.137 115.766 114.554 0.125 0.000 2.720 59 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 59 T C 1.552 176.323 174.700 0.118 0.000 1.037 59 T CA 1.217 63.378 62.100 0.102 0.000 1.144 59 T CB -0.132 68.786 68.868 0.083 0.000 0.864 59 T HN 0.237 nan 8.240 nan 0.000 0.444 60 E N 0.799 121.107 120.200 0.179 0.000 2.077 60 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 60 E C 2.356 179.042 176.600 0.143 0.000 0.989 60 E CA 0.629 57.134 56.400 0.175 0.000 0.800 60 E CB -0.339 29.512 29.700 0.251 0.000 0.746 60 E HN 0.382 nan 8.360 nan 0.000 0.452 61 I N 1.094 121.763 120.570 0.164 0.000 2.163 61 I HA -0.267 3.902 4.170 -0.002 0.000 0.243 61 I C 2.342 178.517 176.117 0.096 0.000 1.085 61 I CA 0.983 62.372 61.300 0.149 0.000 1.347 61 I CB -0.927 37.155 38.000 0.137 0.000 1.044 61 I HN 0.141 nan 8.210 nan 0.000 0.408 62 L N 0.571 121.841 121.223 0.079 0.000 2.046 62 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 62 L C 1.549 178.446 176.870 0.044 0.000 1.077 62 L CA 1.270 56.142 54.840 0.053 0.000 0.747 62 L CB -1.084 41.003 42.059 0.045 0.000 0.896 62 L HN 0.337 nan 8.230 nan 0.000 0.432 66 Q N 1.352 121.160 119.800 0.014 0.000 2.167 66 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 66 Q C 1.996 177.993 176.000 -0.004 0.000 0.970 66 Q CA 2.184 57.990 55.803 0.005 0.000 0.855 66 Q CB -0.004 28.736 28.738 0.005 0.000 0.911 66 Q HN 0.560 nan 8.270 nan 0.000 0.438 67 S N -2.063 113.632 115.700 -0.008 0.000 2.522 67 S HA 0.179 4.648 4.470 -0.002 0.000 0.227 67 S C 1.405 175.993 174.600 -0.020 0.000 0.986 67 S CA 0.598 58.784 58.200 -0.023 0.000 0.929 67 S CB 0.087 63.265 63.200 -0.037 0.000 0.769 67 S HN 0.656 nan 8.310 nan 0.000 0.529 68 G N 0.672 109.469 108.800 -0.005 0.000 2.176 68 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.232 68 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.232 68 G C -0.002 174.906 174.900 0.013 0.000 0.986 68 G CA -0.094 45.008 45.100 0.004 0.000 0.643 68 G HN 0.561 nan 8.290 nan 0.000 0.522 69 I N 2.681 123.256 120.570 0.009 0.000 2.648 69 I HA 0.295 4.464 4.170 -0.002 0.000 0.284 69 I C 1.443 177.578 176.117 0.030 0.000 1.153 69 I CA 0.820 62.130 61.300 0.017 0.000 1.426 69 I CB 0.859 38.866 38.000 0.012 0.000 1.381 69 I HN 0.319 nan 8.210 nan 0.000 0.571 70 T N 5.197 119.771 114.554 0.033 0.000 2.882 70 T HA 0.717 5.066 4.350 -0.002 0.000 0.287 70 T C -0.390 174.337 174.700 0.045 0.000 0.992 70 T CA -0.674 61.448 62.100 0.035 0.000 1.076 70 T CB 1.287 70.174 68.868 0.032 0.000 0.961 70 T HN 0.353 nan 8.240 nan 0.000 0.490 71 I N 2.272 122.870 120.570 0.048 0.000 2.534 71 I HA 0.421 4.590 4.170 -0.002 0.000 0.288 71 I C -0.380 175.759 176.117 0.036 0.000 1.077 71 I CA -0.881 60.457 61.300 0.063 0.000 1.051 71 I CB 2.088 40.138 38.000 0.083 0.000 1.234 71 I HN 0.857 nan 8.210 nan 0.000 0.425 72 E N 5.537 125.760 120.200 0.038 0.000 2.317 72 E HA 0.877 5.226 4.350 -0.002 0.000 0.270 72 E C -1.503 175.081 176.600 -0.027 0.000 0.885 72 E CA -1.117 55.284 56.400 0.002 0.000 0.760 72 E CB 2.830 32.546 29.700 0.027 0.000 1.227 72 E HN 0.568 nan 8.360 nan 0.000 0.434 73 A N 1.441 124.204 122.820 -0.095 0.000 2.365 73 A HA 0.441 4.760 4.320 -0.002 0.000 0.318 73 A C -0.446 176.981 177.584 -0.261 0.000 1.091 73 A CA -0.871 51.076 52.037 -0.151 0.000 0.763 73 A CB 1.544 20.454 19.000 -0.149 0.000 1.248 73 A HN 0.866 nan 8.150 nan 0.000 0.442 74 C N 2.425 121.489 119.300 -0.393 0.000 2.601 74 C HA 0.102 4.561 4.460 -0.002 0.000 0.405 74 C C 1.743 176.455 174.990 -0.463 0.000 1.441 74 C CA 0.495 59.126 59.018 -0.646 0.000 1.555 74 C CB -1.202 25.803 27.740 -1.225 0.000 2.450 74 C HN 1.044 nan 8.230 nan 0.000 0.614 75 Q N 2.791 122.331 119.800 -0.433 0.000 2.119 75 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 75 Q C 1.678 177.517 176.000 -0.268 0.000 0.972 75 Q CA 2.075 57.625 55.803 -0.422 0.000 0.847 75 Q CB 0.039 28.298 28.738 -0.799 0.000 0.903 75 Q HN 0.837 nan 8.270 nan 0.000 0.433 76 D N -0.159 120.146 120.400 -0.158 0.000 2.097 76 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 76 D C 1.963 178.092 176.300 -0.285 0.000 0.989 76 D CA 1.372 55.309 54.000 -0.106 0.000 0.827 76 D CB -0.189 40.569 40.800 -0.071 0.000 0.966 76 D HN 0.383 nan 8.370 nan 0.000 0.456 77 C N 0.765 119.809 119.300 -0.426 0.000 2.413 77 C HA -0.166 4.293 4.460 -0.002 0.000 0.276 77 C C 3.153 177.730 174.990 -0.687 0.000 1.236 77 C CA 0.244 58.826 59.018 -0.727 0.000 1.735 77 C CB -1.011 26.390 27.740 -0.565 0.000 2.031 77 C HN 0.484 nan 8.230 nan 0.000 0.474 78 C N 0.396 119.476 119.300 -0.367 0.000 2.413 78 C HA -0.134 4.325 4.460 -0.002 0.000 0.276 78 C C 2.516 177.415 174.990 -0.151 0.000 1.248 78 C CA 1.131 60.027 59.018 -0.203 0.000 1.742 78 C CB -1.490 26.146 27.740 -0.175 0.000 2.017 78 C HN 0.645 nan 8.230 nan 0.000 0.481 79 E N 0.657 120.755 120.200 -0.170 0.000 2.107 79 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 79 E C 1.817 178.372 176.600 -0.076 0.000 0.982 79 E CA 0.764 57.108 56.400 -0.094 0.000 0.809 79 E CB -0.210 29.452 29.700 -0.062 0.000 0.756 79 E HN 0.601 nan 8.360 nan 0.000 0.459 80 N N 0.338 118.940 118.700 -0.163 0.000 2.244 80 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 80 N C 1.256 176.841 175.510 0.124 0.000 1.016 80 N CA 0.939 53.936 53.050 -0.088 0.000 0.866 80 N CB -0.092 38.284 38.487 -0.184 0.000 0.980 80 N HN 0.126 nan 8.380 nan 0.000 0.430 81 F N -0.126 119.818 119.950 -0.011 0.000 2.789 81 F HA 0.305 4.827 4.527 -0.008 0.000 0.300 81 F C 1.708 177.497 175.800 -0.018 0.000 1.132 81 F CA -0.187 57.804 58.000 -0.014 0.000 1.404 81 F CB -0.850 38.137 39.000 -0.022 0.000 1.114 81 F HN 0.019 nan 8.300 nan 0.000 0.584 82 G N 0.894 109.772 108.800 0.130 0.000 2.225 82 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.264 82 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.264 82 G C 0.544 175.473 174.900 0.049 0.000 1.060 82 G CA 0.513 45.652 45.100 0.064 0.000 0.833 82 G HN 0.667 nan 8.290 nan 0.000 0.498 83 V N -4.426 115.515 119.914 0.045 0.000 3.252 83 V HA 0.743 4.862 4.120 -0.002 0.000 0.320 83 V C 2.024 178.110 176.094 -0.012 0.000 1.459 83 V CA 0.913 63.229 62.300 0.027 0.000 1.095 83 V CB -0.042 31.815 31.823 0.056 0.000 0.997 83 V HN 1.273 nan 8.190 nan 0.000 0.469 84 A N 1.336 124.135 122.820 -0.036 0.000 1.917 84 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 84 A C 2.354 179.908 177.584 -0.051 0.000 1.182 84 A CA 2.682 54.680 52.037 -0.065 0.000 0.633 84 A CB -0.831 18.117 19.000 -0.087 0.000 0.819 84 A HN 0.602 nan 8.150 nan 0.000 0.448 85 S N -0.324 115.355 115.700 -0.034 0.000 2.368 85 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 85 S C 1.803 176.390 174.600 -0.022 0.000 1.030 85 S CA 1.451 59.635 58.200 -0.027 0.000 0.999 85 S CB -0.485 62.704 63.200 -0.018 0.000 0.844 85 S HN 0.552 nan 8.310 nan 0.000 0.459 86 I N 1.368 121.928 120.570 -0.016 0.000 2.179 86 I HA -0.176 3.992 4.170 -0.002 0.000 0.242 86 I C 1.973 178.079 176.117 -0.017 0.000 1.088 86 I CA 0.933 62.227 61.300 -0.010 0.000 1.357 86 I CB -0.346 37.653 38.000 -0.003 0.000 1.051 86 I HN 0.256 nan 8.210 nan 0.000 0.409 87 I N 0.169 120.722 120.570 -0.028 0.000 2.202 87 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 87 I C 2.729 178.822 176.117 -0.039 0.000 1.091 87 I CA 1.782 63.058 61.300 -0.040 0.000 1.368 87 I CB -1.572 36.392 38.000 -0.061 0.000 1.058 87 I HN 0.270 nan 8.210 nan 0.000 0.410 88 T N 0.598 115.125 114.554 -0.044 0.000 2.821 88 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 88 T C 1.676 176.361 174.700 -0.026 0.000 1.046 88 T CA 1.867 63.942 62.100 -0.042 0.000 1.139 88 T CB -0.296 68.542 68.868 -0.051 0.000 0.871 88 T HN 0.259 nan 8.240 nan 0.000 0.454 89 N N 0.179 118.867 118.700 -0.020 0.000 2.364 89 N HA 0.066 4.805 4.740 -0.002 0.000 0.183 89 N C 1.569 177.077 175.510 -0.004 0.000 1.022 89 N CA 0.748 53.792 53.050 -0.011 0.000 0.883 89 N CB -0.357 38.125 38.487 -0.008 0.000 0.965 89 N HN 0.444 nan 8.380 nan 0.000 0.438 90 L N -1.443 119.778 121.223 -0.003 0.000 2.552 90 L HA 0.207 4.546 4.340 -0.002 0.000 0.227 90 L C 1.321 178.196 176.870 0.008 0.000 1.146 90 L CA 0.559 55.403 54.840 0.007 0.000 0.858 90 L CB -0.228 41.837 42.059 0.010 0.000 0.969 90 L HN 0.364 nan 8.230 nan 0.000 0.451 91 G N 0.466 109.265 108.800 -0.001 0.000 2.141 91 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.231 91 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.231 91 G C 0.175 175.074 174.900 -0.002 0.000 0.984 91 G CA -0.388 44.712 45.100 -0.000 0.000 0.660 91 G HN 0.234 nan 8.290 nan 0.000 0.525 92 I N 1.835 122.399 120.570 -0.009 0.000 2.474 92 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 92 I C 0.885 176.982 176.117 -0.034 0.000 1.048 92 I CA -0.239 61.051 61.300 -0.016 0.000 1.383 92 I CB 1.198 39.182 38.000 -0.027 0.000 1.412 92 I HN 0.012 nan 8.210 nan 0.000 0.531 93 T N 5.911 120.446 114.554 -0.032 0.000 2.779 93 T HA 0.233 4.582 4.350 -0.002 0.000 0.296 93 T C -0.081 174.568 174.700 -0.086 0.000 0.938 93 T CA -0.320 61.750 62.100 -0.050 0.000 1.119 93 T CB 0.562 69.412 68.868 -0.031 0.000 0.891 93 T HN 0.197 nan 8.240 nan 0.000 0.526 94 V N 6.510 126.353 119.914 -0.119 0.000 2.370 94 V HA 0.650 4.769 4.120 -0.002 0.000 0.283 94 V C 0.245 176.197 176.094 -0.237 0.000 1.023 94 V CA -0.649 61.543 62.300 -0.181 0.000 0.857 94 V CB 0.834 32.547 31.823 -0.183 0.000 0.985 94 V HN 0.926 nan 8.190 nan 0.000 0.443 95 R N 3.115 123.443 120.500 -0.288 0.000 2.716 95 R HA 0.581 4.919 4.340 -0.002 0.000 0.271 95 R C -1.447 174.619 176.300 -0.389 0.000 1.028 95 R CA -0.923 54.972 56.100 -0.341 0.000 0.883 95 R CB 0.954 31.145 30.300 -0.182 0.000 1.250 95 R HN 0.313 nan 8.270 nan 0.000 0.465 99 I N 2.355 122.913 120.570 -0.020 0.000 2.163 99 I HA 0.004 4.173 4.170 -0.002 0.000 0.240 99 I C -0.162 175.863 176.117 -0.154 0.000 1.081 99 I CA 1.244 62.507 61.300 -0.062 0.000 1.353 99 I CB -1.859 36.110 38.000 -0.052 0.000 1.054 99 I HN 0.065 nan 8.210 nan 0.000 0.407 100 P HA -0.184 nan 4.420 nan 0.000 0.215 100 P C 2.118 178.922 177.300 -0.826 0.000 1.157 100 P CA 1.232 64.007 63.100 -0.541 0.000 0.874 100 P CB -0.078 31.393 31.700 -0.383 0.000 0.790 101 L N -0.813 120.227 121.223 -0.305 0.000 2.046 101 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 101 L C 2.009 178.847 176.870 -0.053 0.000 1.077 101 L CA 2.238 57.045 54.840 -0.055 0.000 0.747 101 L CB -1.724 40.493 42.059 0.263 0.000 0.896 101 L HN -0.040 nan 8.230 nan 0.000 0.432 102 T N -0.434 114.088 114.554 -0.052 0.000 2.684 102 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 102 T C 1.704 176.378 174.700 -0.044 0.000 1.036 102 T CA 1.858 63.942 62.100 -0.026 0.000 1.148 102 T CB -0.277 68.580 68.868 -0.018 0.000 0.863 102 T HN 0.486 nan 8.240 nan 0.000 0.436 103 E N 0.035 120.160 120.200 -0.126 0.000 2.077 103 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 103 E C 2.140 178.763 176.600 0.038 0.000 0.989 103 E CA 1.104 57.458 56.400 -0.077 0.000 0.800 103 E CB -0.250 29.375 29.700 -0.124 0.000 0.746 103 E HN 0.555 nan 8.360 nan 0.000 0.452 104 Y N 0.754 121.074 120.300 0.034 0.000 2.165 104 Y HA -0.183 4.362 4.550 -0.007 0.000 0.286 104 Y C 2.249 178.163 175.900 0.023 0.000 1.155 104 Y CA 0.707 58.823 58.100 0.028 0.000 1.164 104 Y CB -0.856 37.625 38.460 0.035 0.000 0.978 104 Y HN 0.019 nan 8.280 nan 0.000 0.513 105 L N -0.240 121.087 121.223 0.174 0.000 2.027 105 L HA -0.196 4.143 4.340 -0.002 0.000 0.206 105 L C 2.412 179.325 176.870 0.071 0.000 1.074 105 L CA 1.336 56.236 54.840 0.100 0.000 0.745 105 L CB -0.466 41.633 42.059 0.067 0.000 0.898 105 L HN 0.080 nan 8.230 nan 0.000 0.433 106 K N -0.043 120.391 120.400 0.057 0.000 2.147 106 K HA -0.107 4.211 4.320 -0.002 0.000 0.205 106 K C 1.502 178.131 176.600 0.049 0.000 1.049 106 K CA 0.983 57.294 56.287 0.041 0.000 0.936 106 K CB -0.407 32.109 32.500 0.026 0.000 0.722 106 K HN 0.334 nan 8.250 nan 0.000 0.446 107 N N 0.156 118.898 118.700 0.070 0.000 2.521 107 N HA -0.028 4.711 4.740 -0.002 0.000 0.188 107 N C 0.799 176.347 175.510 0.063 0.000 1.146 107 N CA 0.909 54.000 53.050 0.070 0.000 0.893 107 N CB 0.356 38.899 38.487 0.093 0.000 0.975 107 N HN 0.387 nan 8.380 nan 0.000 0.451 108 G N 0.887 109.724 108.800 0.062 0.000 2.198 108 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 108 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 108 G C -0.138 174.794 174.900 0.052 0.000 1.042 108 G CA -0.175 44.957 45.100 0.052 0.000 0.791 108 G HN 0.339 nan 8.290 nan 0.000 0.502 109 E N 0.000 120.234 120.200 0.057 0.000 2.436 109 E HA 0.159 4.508 4.350 -0.002 0.000 0.262 109 E C 0.499 177.102 176.600 0.006 0.000 1.063 109 E CA 0.272 56.688 56.400 0.025 0.000 0.944 109 E CB 0.483 30.188 29.700 0.009 0.000 0.950 109 E HN 0.406 nan 8.360 nan 0.000 0.444 110 K N 2.460 122.842 120.400 -0.031 0.000 2.310 110 K HA 0.328 4.647 4.320 -0.002 0.000 0.290 110 K C -0.309 176.229 176.600 -0.103 0.000 1.077 110 K CA 0.132 56.388 56.287 -0.051 0.000 0.922 110 K CB 0.359 32.819 32.500 -0.067 0.000 1.057 110 K HN 0.288 nan 8.250 nan 0.000 0.479 111 I N 4.760 125.299 120.570 -0.052 0.000 2.439 111 I HA 0.211 4.380 4.170 -0.002 0.000 0.285 111 I C -0.603 175.497 176.117 -0.027 0.000 1.021 111 I CA -0.747 60.527 61.300 -0.043 0.000 1.091 111 I CB 1.333 39.334 38.000 0.003 0.000 1.242 111 I HN 0.366 nan 8.210 nan 0.000 0.439 112 L N 5.487 126.690 121.223 -0.034 0.000 2.260 112 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 112 L C 0.141 177.014 176.870 0.004 0.000 1.057 112 L CA -0.150 54.680 54.840 -0.017 0.000 0.811 112 L CB 1.154 43.202 42.059 -0.019 0.000 1.184 112 L HN 0.564 nan 8.230 nan 0.000 0.429 113 S N 4.985 120.689 115.700 0.006 0.000 2.404 113 S HA 0.539 5.008 4.470 -0.002 0.000 0.309 113 S C 0.034 174.647 174.600 0.021 0.000 1.076 113 S CA -0.499 57.712 58.200 0.019 0.000 1.095 113 S CB 0.245 63.446 63.200 0.002 0.000 0.972 113 S HN 0.281 nan 8.310 nan 0.000 0.484 114 I N 0.000 120.599 120.570 0.048 0.000 2.984 114 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 114 I CA 0.000 61.325 61.300 0.041 0.000 1.566 114 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494