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 2q91_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFPDKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 C N 2.853 122.163 119.300 0.018 0.000 2.621 3 C HA 0.441 4.901 4.460 -0.000 0.000 0.272 3 C C -1.322 173.681 174.990 0.021 0.000 1.119 3 C CA -0.855 58.174 59.018 0.018 0.000 1.593 3 C CB -0.004 27.746 27.740 0.016 0.000 1.749 3 C HN 0.702 nan 8.230 nan 0.000 0.420 4 P HA -0.150 nan 4.420 nan 0.000 0.217 4 P C 1.666 178.982 177.300 0.027 0.000 1.148 4 P CA 0.915 64.031 63.100 0.027 0.000 0.828 4 P CB 0.221 31.938 31.700 0.028 0.000 0.783 5 L N 0.010 121.246 121.223 0.022 0.000 2.109 5 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 5 L C 2.106 178.992 176.870 0.027 0.000 1.086 5 L CA 1.848 56.700 54.840 0.020 0.000 0.760 5 L CB -1.117 40.949 42.059 0.012 0.000 0.910 5 L HN -0.074 nan 8.230 nan 0.000 0.437 6 E N -0.782 119.434 120.200 0.026 0.000 2.110 6 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 6 E C 1.986 178.610 176.600 0.039 0.000 0.988 6 E CA 1.006 57.425 56.400 0.031 0.000 0.804 6 E CB 0.049 29.764 29.700 0.025 0.000 0.745 6 E HN 0.265 nan 8.360 nan 0.000 0.458 7 K N 0.613 121.036 120.400 0.038 0.000 2.097 7 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 7 K C 1.789 178.423 176.600 0.056 0.000 1.050 7 K CA 1.093 57.407 56.287 0.044 0.000 0.938 7 K CB -0.440 32.083 32.500 0.039 0.000 0.718 7 K HN 0.100 nan 8.250 nan 0.000 0.442 8 A N 0.658 123.509 122.820 0.051 0.000 1.877 8 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 8 A C 2.168 179.797 177.584 0.075 0.000 1.186 8 A CA 1.311 53.382 52.037 0.056 0.000 0.620 8 A CB -0.697 18.325 19.000 0.038 0.000 0.822 8 A HN 0.196 nan 8.150 nan 0.000 0.443 9 L N -0.667 120.598 121.223 0.071 0.000 2.046 9 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 9 L C 2.389 179.337 176.870 0.129 0.000 1.077 9 L CA 1.840 56.738 54.840 0.097 0.000 0.747 9 L CB -0.587 41.518 42.059 0.077 0.000 0.896 9 L HN 0.508 nan 8.230 nan 0.000 0.432 10 D N -0.381 120.080 120.400 0.101 0.000 2.123 10 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 10 D C 2.090 178.473 176.300 0.138 0.000 0.992 10 D CA 1.148 55.210 54.000 0.104 0.000 0.833 10 D CB 0.173 41.016 40.800 0.072 0.000 0.954 10 D HN 0.018 nan 8.370 nan 0.000 0.455 11 V N 0.411 120.405 119.914 0.133 0.000 2.453 11 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 11 V C 2.402 178.634 176.094 0.230 0.000 1.048 11 V CA 1.634 64.028 62.300 0.156 0.000 1.049 11 V CB -0.478 31.419 31.823 0.123 0.000 0.672 11 V HN 0.385 nan 8.190 nan 0.000 0.457 12 M N -0.297 119.447 119.600 0.239 0.000 2.080 12 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 12 M C 2.079 178.712 176.300 0.555 0.000 1.068 12 M CA 2.065 57.573 55.300 0.347 0.000 1.109 12 M CB -0.108 32.635 32.600 0.238 0.000 1.342 12 M HN 0.216 nan 8.290 nan 0.000 0.405 13 V N 0.309 120.505 119.914 0.469 0.000 2.270 13 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 13 V C 2.582 178.958 176.094 0.471 0.000 1.043 13 V CA 2.088 64.684 62.300 0.494 0.000 1.014 13 V CB -1.090 30.874 31.823 0.236 0.000 0.645 13 V HN 0.744 nan 8.190 nan 0.000 0.447 14 S N -0.433 115.459 115.700 0.319 0.000 2.383 14 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 14 S C 1.917 176.681 174.600 0.274 0.000 1.026 14 S CA 1.903 60.260 58.200 0.261 0.000 0.981 14 S CB -0.851 62.439 63.200 0.151 0.000 0.818 14 S HN 0.564 nan 8.310 nan 0.000 0.472 15 T N 1.663 116.398 114.554 0.303 0.000 2.788 15 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 15 T C 1.217 176.090 174.700 0.288 0.000 1.044 15 T CA 1.334 63.616 62.100 0.304 0.000 1.139 15 T CB -0.588 68.493 68.868 0.355 0.000 0.867 15 T HN 0.493 nan 8.240 nan 0.000 0.454 16 F N 1.877 121.856 119.950 0.047 0.000 2.095 16 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 16 F C 2.486 178.173 175.800 -0.188 0.000 1.104 16 F CA 1.577 59.386 58.000 -0.318 0.000 1.232 16 F CB -0.321 38.366 39.000 -0.522 0.000 0.987 16 F HN 0.278 nan 8.300 nan 0.000 0.475 17 H N 0.013 119.170 119.070 0.146 0.000 2.462 17 H HA -0.105 4.451 4.556 0.001 0.000 0.292 17 H C 2.215 177.455 175.328 -0.147 0.000 1.049 17 H CA 1.336 57.378 56.048 -0.010 0.000 1.334 17 H CB -0.333 29.473 29.762 0.074 0.000 1.404 17 H HN 0.352 nan 8.280 nan 0.000 0.544 18 K N 0.525 120.890 120.400 -0.058 0.000 2.152 18 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 18 K C 1.015 177.244 176.600 -0.619 0.000 1.048 18 K CA 1.530 57.621 56.287 -0.327 0.000 0.933 18 K CB 0.098 32.385 32.500 -0.356 0.000 0.721 18 K HN 0.231 nan 8.250 nan 0.000 0.447 19 Y N -0.875 119.314 120.300 -0.184 0.000 2.558 19 Y HA 0.055 4.606 4.550 0.000 0.000 0.273 19 Y C 2.484 178.196 175.900 -0.312 0.000 1.100 19 Y CA 0.513 58.478 58.100 -0.224 0.000 1.276 19 Y CB 0.275 38.603 38.460 -0.221 0.000 1.196 19 Y HN 0.145 nan 8.280 nan 0.000 0.527 20 S N -0.775 114.698 115.700 -0.377 0.000 2.453 20 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 20 S C 2.007 176.441 174.600 -0.277 0.000 1.005 20 S CA 0.951 58.862 58.200 -0.481 0.000 0.949 20 S CB -0.643 61.991 63.200 -0.943 0.000 0.774 20 S HN 0.371 nan 8.310 nan 0.000 0.510 21 G N 0.886 109.553 108.800 -0.222 0.000 2.985 21 G HA2 0.162 4.122 3.960 -0.000 0.000 0.209 21 G HA3 0.162 4.122 3.960 -0.000 0.000 0.209 21 G C 1.293 176.106 174.900 -0.145 0.000 1.165 21 G CA -0.280 44.711 45.100 -0.182 0.000 0.776 21 G HN 0.497 nan 8.290 nan 0.000 0.541 22 K N -0.062 120.259 120.400 -0.133 0.000 2.103 22 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 22 K C 0.342 176.893 176.600 -0.081 0.000 1.052 22 K CA 0.789 57.016 56.287 -0.099 0.000 0.945 22 K CB 0.178 32.632 32.500 -0.077 0.000 0.722 22 K HN 0.325 nan 8.250 nan 0.000 0.443 23 E N -1.035 119.115 120.200 -0.084 0.000 2.331 23 E HA 0.333 4.682 4.350 -0.000 0.000 0.275 23 E C -0.260 176.302 176.600 -0.065 0.000 0.895 23 E CA -0.415 55.946 56.400 -0.065 0.000 0.753 23 E CB 2.195 31.862 29.700 -0.055 0.000 1.216 23 E HN 0.209 nan 8.360 nan 0.000 0.434 24 G N 3.019 111.790 108.800 -0.047 0.000 2.582 24 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.288 24 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.288 24 G C -0.144 174.735 174.900 -0.034 0.000 1.247 24 G CA 0.209 45.291 45.100 -0.030 0.000 0.972 24 G HN 0.688 nan 8.290 nan 0.000 0.557 25 D N 1.536 121.934 120.400 -0.004 0.000 2.520 25 D HA 0.082 4.722 4.640 -0.000 0.000 0.243 25 D C 1.798 178.063 176.300 -0.059 0.000 1.160 25 D CA 0.740 54.758 54.000 0.029 0.000 0.877 25 D CB 0.567 41.423 40.800 0.094 0.000 1.150 25 D HN 0.684 nan 8.370 nan 0.000 0.494 26 K N 3.092 123.368 120.400 -0.206 0.000 2.487 26 K HA -0.036 4.284 4.320 -0.000 0.000 0.192 26 K C 0.679 176.969 176.600 -0.516 0.000 1.027 26 K CA 0.593 56.625 56.287 -0.424 0.000 1.054 26 K CB 0.004 32.186 32.500 -0.531 0.000 0.824 26 K HN 0.231 nan 8.250 nan 0.000 0.510 27 F N 1.571 121.602 119.950 0.135 0.000 2.653 27 F HA 0.375 4.902 4.527 -0.001 0.000 0.304 27 F C -0.092 175.907 175.800 0.331 0.000 1.092 27 F CA -0.449 57.707 58.000 0.258 0.000 1.279 27 F CB 0.510 39.630 39.000 0.201 0.000 1.044 27 F HN -0.184 nan 8.300 nan 0.000 0.564 28 K N 0.709 121.257 120.400 0.247 0.000 2.469 28 K HA 0.587 4.907 4.320 -0.000 0.000 0.254 28 K C -1.181 175.394 176.600 -0.042 0.000 0.939 28 K CA -0.812 55.599 56.287 0.206 0.000 0.812 28 K CB 2.942 35.544 32.500 0.171 0.000 1.301 28 K HN -0.098 nan 8.250 nan 0.000 0.433 29 L N 3.362 124.541 121.223 -0.073 0.000 2.265 29 L HA 0.241 4.581 4.340 -0.000 0.000 0.288 29 L C 0.369 177.198 176.870 -0.068 0.000 1.058 29 L CA -0.794 53.951 54.840 -0.159 0.000 0.809 29 L CB 0.384 42.331 42.059 -0.186 0.000 1.179 29 L HN 0.694 nan 8.230 nan 0.000 0.429 30 N N 2.760 121.414 118.700 -0.076 0.000 2.366 30 N HA 0.173 4.913 4.740 -0.000 0.000 0.277 30 N C 0.512 175.976 175.510 -0.077 0.000 1.275 30 N CA -0.495 52.521 53.050 -0.055 0.000 0.964 30 N CB 0.568 39.026 38.487 -0.048 0.000 1.167 30 N HN 0.322 nan 8.380 nan 0.000 0.568 31 K N -0.776 119.581 120.400 -0.072 0.000 2.063 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 31 K C 1.889 178.386 176.600 -0.171 0.000 1.048 31 K CA 1.595 57.821 56.287 -0.102 0.000 0.928 31 K CB -0.369 32.085 32.500 -0.076 0.000 0.713 31 K HN 0.568 nan 8.250 nan 0.000 0.442 32 S N 1.169 116.785 115.700 -0.140 0.000 2.356 32 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 32 S C 1.796 176.300 174.600 -0.159 0.000 1.032 32 S CA 1.405 59.513 58.200 -0.153 0.000 1.005 32 S CB -0.056 63.085 63.200 -0.098 0.000 0.867 32 S HN 0.275 nan 8.310 nan 0.000 0.449 33 E N 0.374 120.500 120.200 -0.123 0.000 2.072 33 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 33 E C 2.078 178.574 176.600 -0.173 0.000 0.982 33 E CA 1.080 57.420 56.400 -0.100 0.000 0.803 33 E CB -0.286 29.358 29.700 -0.093 0.000 0.755 33 E HN 0.398 nan 8.360 nan 0.000 0.453 34 L N 1.934 123.051 121.223 -0.177 0.000 2.042 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 34 L C 2.232 178.968 176.870 -0.223 0.000 1.076 34 L CA 1.917 56.656 54.840 -0.168 0.000 0.749 34 L CB -0.290 41.704 42.059 -0.108 0.000 0.893 34 L HN -0.079 nan 8.230 nan 0.000 0.432 35 K N -0.565 119.588 120.400 -0.411 0.000 2.063 35 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 35 K C 1.980 178.378 176.600 -0.336 0.000 1.048 35 K CA 1.988 57.853 56.287 -0.703 0.000 0.928 35 K CB -0.167 31.772 32.500 -0.935 0.000 0.713 35 K HN 0.517 nan 8.250 nan 0.000 0.442 36 E N 0.606 120.637 120.200 -0.282 0.000 2.047 36 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 36 E C 2.150 178.445 176.600 -0.509 0.000 0.987 36 E CA 1.156 57.413 56.400 -0.239 0.000 0.799 36 E CB -0.146 29.510 29.700 -0.073 0.000 0.752 36 E HN 0.327 nan 8.360 nan 0.000 0.449 37 L N 1.066 121.811 121.223 -0.796 0.000 1.989 37 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 37 L C 2.316 179.009 176.870 -0.296 0.000 1.071 37 L CA 1.075 55.364 54.840 -0.918 0.000 0.749 37 L CB -0.134 41.574 42.059 -0.584 0.000 0.890 37 L HN 0.180 nan 8.230 nan 0.000 0.431 38 L N -0.565 120.615 121.223 -0.071 0.000 2.017 38 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 38 L C 2.576 179.521 176.870 0.125 0.000 1.073 38 L CA 2.342 57.263 54.840 0.136 0.000 0.745 38 L CB -1.662 40.601 42.059 0.341 0.000 0.894 38 L HN 0.372 nan 8.230 nan 0.000 0.432 39 T N -0.678 113.935 114.554 0.099 0.000 2.777 39 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 39 T C 2.037 176.771 174.700 0.056 0.000 1.040 39 T CA 1.194 63.354 62.100 0.101 0.000 1.141 39 T CB -0.052 68.871 68.868 0.092 0.000 0.868 39 T HN 0.316 nan 8.240 nan 0.000 0.444 40 R N 0.319 120.823 120.500 0.007 0.000 2.140 40 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 40 R C 2.135 178.476 176.300 0.069 0.000 1.059 40 R CA 0.708 56.838 56.100 0.051 0.000 1.000 40 R CB 0.197 30.558 30.300 0.101 0.000 0.910 40 R HN 0.308 nan 8.270 nan 0.000 0.455 41 E N -0.113 120.112 120.200 0.041 0.000 2.399 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 41 E C 0.475 177.127 176.600 0.087 0.000 0.906 41 E CA 0.422 56.872 56.400 0.084 0.000 0.998 41 E CB 0.861 30.624 29.700 0.105 0.000 1.002 41 E HN 0.189 nan 8.360 nan 0.000 0.501 42 L N 2.644 123.923 121.223 0.093 0.000 2.960 42 L HA 0.226 4.566 4.340 -0.000 0.000 0.274 42 L C -1.776 175.183 176.870 0.149 0.000 1.327 42 L CA -1.008 53.901 54.840 0.115 0.000 0.860 42 L CB 1.192 43.328 42.059 0.128 0.000 1.239 42 L HN -0.137 nan 8.230 nan 0.000 0.551 43 P HA -0.103 nan 4.420 nan 0.000 0.220 43 P C 1.362 178.716 177.300 0.090 0.000 1.148 43 P CA 1.069 64.229 63.100 0.100 0.000 0.803 43 P CB 0.400 32.142 31.700 0.070 0.000 0.782 44 S N -0.954 114.797 115.700 0.085 0.000 2.419 44 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 44 S C 1.526 176.168 174.600 0.069 0.000 1.016 44 S CA 0.661 58.893 58.200 0.054 0.000 0.974 44 S CB -0.992 62.232 63.200 0.039 0.000 0.786 44 S HN 0.110 nan 8.310 nan 0.000 0.492 45 F N 2.119 122.073 119.950 0.006 0.000 2.039 45 F HA 0.047 4.575 4.527 0.000 0.000 0.294 45 F C 1.709 177.514 175.800 0.008 0.000 1.130 45 F CA 1.397 59.409 58.000 0.019 0.000 1.189 45 F CB -0.308 38.743 39.000 0.085 0.000 0.983 45 F HN 0.059 nan 8.300 nan 0.000 0.471 46 L N -0.476 120.773 121.223 0.045 0.000 2.418 46 L HA 0.185 4.525 4.340 -0.000 0.000 0.218 46 L C 1.902 178.688 176.870 -0.140 0.000 1.125 46 L CA 0.425 55.178 54.840 -0.146 0.000 0.835 46 L CB -1.233 40.764 42.059 -0.104 0.000 0.953 46 L HN 0.523 nan 8.230 nan 0.000 0.454 47 G N 1.245 110.006 108.800 -0.065 0.000 2.629 47 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.313 47 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.313 47 G C 0.856 175.728 174.900 -0.048 0.000 1.217 47 G CA 0.715 45.780 45.100 -0.057 0.000 0.994 47 G HN 0.326 nan 8.290 nan 0.000 0.549 48 K N 0.842 121.206 120.400 -0.062 0.000 2.486 48 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 48 K C 1.089 177.650 176.600 -0.065 0.000 1.033 48 K CA 0.191 56.449 56.287 -0.047 0.000 1.004 48 K CB 0.092 32.566 32.500 -0.043 0.000 0.798 48 K HN 0.113 nan 8.250 nan 0.000 0.495 49 R N 1.865 122.299 120.500 -0.111 0.000 4.138 49 R HA 0.026 4.366 4.340 -0.000 0.000 0.206 49 R C 0.533 176.684 176.300 -0.248 0.000 1.667 49 R CA 0.323 56.327 56.100 -0.159 0.000 1.481 49 R CB -0.584 29.604 30.300 -0.188 0.000 1.388 49 R HN 0.171 nan 8.270 nan 0.000 0.776 50 T N -3.302 111.176 114.554 -0.127 0.000 3.186 50 T HA 0.033 4.383 4.350 -0.000 0.000 0.257 50 T C 0.472 175.247 174.700 0.126 0.000 1.029 50 T CA -0.682 61.402 62.100 -0.025 0.000 0.916 50 T CB 0.084 69.048 68.868 0.160 0.000 1.041 50 T HN 0.313 nan 8.240 nan 0.000 0.562 51 D N 1.211 121.616 120.400 0.009 0.000 2.377 51 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 51 D C 0.648 177.033 176.300 0.141 0.000 1.196 51 D CA -0.616 53.428 54.000 0.073 0.000 0.962 51 D CB 1.327 42.136 40.800 0.014 0.000 1.127 51 D HN -0.080 nan 8.370 nan 0.000 0.471 52 E N 0.426 120.711 120.200 0.142 0.000 2.160 52 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 52 E C 1.937 178.601 176.600 0.107 0.000 0.991 52 E CA 1.252 57.746 56.400 0.157 0.000 0.810 52 E CB -0.489 29.267 29.700 0.093 0.000 0.742 52 E HN 0.653 nan 8.360 nan 0.000 0.466 53 A N 1.536 124.384 122.820 0.047 0.000 1.902 53 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 53 A C 2.446 180.027 177.584 -0.006 0.000 1.181 53 A CA 2.015 54.063 52.037 0.019 0.000 0.623 53 A CB -0.566 18.435 19.000 0.000 0.000 0.818 53 A HN 0.275 nan 8.150 nan 0.000 0.443 54 A N -1.134 121.649 122.820 -0.062 0.000 1.902 54 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 54 A C 2.013 179.502 177.584 -0.158 0.000 1.181 54 A CA 1.447 53.390 52.037 -0.157 0.000 0.623 54 A CB -0.786 18.038 19.000 -0.293 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.443 55 F N -0.618 119.336 119.950 0.006 0.000 2.234 55 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 55 F C 2.655 178.446 175.800 -0.014 0.000 1.087 55 F CA 1.515 59.513 58.000 -0.004 0.000 1.340 55 F CB -0.079 38.914 39.000 -0.011 0.000 1.031 55 F HN 0.279 nan 8.300 nan 0.000 0.500 56 Q N 1.094 120.985 119.800 0.152 0.000 2.123 56 Q HA -0.174 4.165 4.340 -0.000 0.000 0.199 56 Q C 1.973 178.003 176.000 0.049 0.000 0.966 56 Q CA 1.491 57.345 55.803 0.084 0.000 0.845 56 Q CB -0.146 28.628 28.738 0.060 0.000 0.907 56 Q HN 0.135 nan 8.270 nan 0.000 0.439 57 K N -0.340 120.079 120.400 0.032 0.000 2.057 57 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 57 K C 1.780 178.392 176.600 0.019 0.000 1.049 57 K CA 1.250 57.547 56.287 0.017 0.000 0.931 57 K CB -0.620 31.881 32.500 0.001 0.000 0.714 57 K HN 0.309 nan 8.250 nan 0.000 0.440 58 L N 0.337 121.572 121.223 0.021 0.000 2.017 58 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 58 L C 2.243 179.092 176.870 -0.036 0.000 1.073 58 L CA 1.955 56.795 54.840 -0.001 0.000 0.745 58 L CB -0.702 41.364 42.059 0.010 0.000 0.894 58 L HN 0.380 nan 8.230 nan 0.000 0.432 59 M N -1.007 118.598 119.600 0.008 0.000 2.080 59 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 59 M C 2.323 178.618 176.300 -0.009 0.000 1.068 59 M CA 2.086 57.381 55.300 -0.007 0.000 1.109 59 M CB -0.669 31.942 32.600 0.020 0.000 1.342 59 M HN 0.254 nan 8.290 nan 0.000 0.405 60 S N 0.742 116.445 115.700 0.005 0.000 2.368 60 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 60 S C 1.688 176.291 174.600 0.004 0.000 1.030 60 S CA 1.490 59.694 58.200 0.007 0.000 0.999 60 S CB -0.610 62.598 63.200 0.013 0.000 0.844 60 S HN 0.575 nan 8.310 nan 0.000 0.459 61 N N 1.373 120.074 118.700 0.001 0.000 2.188 61 N HA 0.066 4.806 4.740 -0.000 0.000 0.184 61 N C 1.524 177.030 175.510 -0.007 0.000 1.018 61 N CA 0.804 53.859 53.050 0.008 0.000 0.858 61 N CB -0.348 38.155 38.487 0.026 0.000 0.989 61 N HN 0.359 nan 8.380 nan 0.000 0.426 62 L N -0.179 121.016 121.223 -0.048 0.000 2.249 62 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 62 L C 0.401 177.262 176.870 -0.015 0.000 1.090 62 L CA 0.388 55.191 54.840 -0.062 0.000 0.802 62 L CB -0.188 41.769 42.059 -0.171 0.000 0.947 62 L HN -0.023 nan 8.230 nan 0.000 0.453 63 D N 0.232 120.627 120.400 -0.008 0.000 2.608 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 63 D C 1.433 177.742 176.300 0.016 0.000 1.123 63 D CA 0.073 54.080 54.000 0.011 0.000 1.030 63 D CB 0.500 41.307 40.800 0.011 0.000 1.093 63 D HN 0.118 nan 8.370 nan 0.000 0.497 64 S N 2.194 117.906 115.700 0.019 0.000 2.399 64 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 64 S C 1.565 176.177 174.600 0.019 0.000 1.022 64 S CA 0.655 58.866 58.200 0.018 0.000 0.983 64 S CB -0.349 62.862 63.200 0.018 0.000 0.803 64 S HN 0.532 nan 8.310 nan 0.000 0.480 65 N N 1.516 120.230 118.700 0.024 0.000 2.398 65 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 65 N C 0.149 175.672 175.510 0.022 0.000 1.122 65 N CA 0.105 53.169 53.050 0.023 0.000 0.866 65 N CB -0.757 37.746 38.487 0.028 0.000 0.970 65 N HN 0.487 nan 8.380 nan 0.000 0.462 66 R N -0.071 120.442 120.500 0.021 0.000 3.525 66 R HA -0.141 4.199 4.340 -0.000 0.000 0.276 66 R C -0.731 175.582 176.300 0.021 0.000 1.116 66 R CA 1.119 57.230 56.100 0.019 0.000 0.745 66 R CB -2.042 28.267 30.300 0.016 0.000 1.185 66 R HN 0.539 nan 8.270 nan 0.000 0.454 67 D N -0.600 119.815 120.400 0.026 0.000 2.368 67 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 67 D C 0.216 176.532 176.300 0.026 0.000 1.112 67 D CA -0.287 53.730 54.000 0.028 0.000 0.834 67 D CB 0.115 40.937 40.800 0.036 0.000 0.953 67 D HN 0.266 nan 8.370 nan 0.000 0.505 68 N N -0.039 118.674 118.700 0.022 0.000 2.909 68 N HA -0.163 4.577 4.740 -0.000 0.000 0.242 68 N C -0.697 174.822 175.510 0.015 0.000 0.975 68 N CA 1.093 54.153 53.050 0.016 0.000 0.921 68 N CB -1.081 37.413 38.487 0.012 0.000 1.112 68 N HN 0.596 nan 8.380 nan 0.000 0.581 69 E N -0.680 119.536 120.200 0.027 0.000 2.446 69 E HA 0.563 4.913 4.350 -0.000 0.000 0.276 69 E C -0.733 175.901 176.600 0.056 0.000 0.969 69 E CA -0.864 55.556 56.400 0.033 0.000 0.800 69 E CB 2.362 32.089 29.700 0.045 0.000 1.341 69 E HN -0.128 nan 8.360 nan 0.000 0.460 70 V N 2.492 122.450 119.914 0.073 0.000 2.347 70 V HA 0.129 4.249 4.120 -0.000 0.000 0.280 70 V C -0.302 175.946 176.094 0.256 0.000 1.021 70 V CA -0.567 61.809 62.300 0.127 0.000 0.847 70 V CB 0.942 32.830 31.823 0.107 0.000 0.990 70 V HN 0.669 nan 8.190 nan 0.000 0.444 71 D N 2.911 123.449 120.400 0.229 0.000 2.506 71 D HA 0.160 4.800 4.640 -0.000 0.000 0.272 71 D C 0.991 177.379 176.300 0.146 0.000 1.214 71 D CA -0.664 53.506 54.000 0.284 0.000 1.067 71 D CB 0.621 41.533 40.800 0.187 0.000 1.117 71 D HN 0.234 nan 8.370 nan 0.000 0.578 72 F N -0.488 119.294 119.950 -0.280 0.000 2.134 72 F HA -0.142 4.386 4.527 0.001 0.000 0.299 72 F C 2.458 178.171 175.800 -0.146 0.000 1.097 72 F CA 1.907 59.517 58.000 -0.650 0.000 1.264 72 F CB -0.168 38.414 39.000 -0.696 0.000 1.001 72 F HN 0.498 nan 8.300 nan 0.000 0.479 73 Q N 0.229 120.030 119.800 0.003 0.000 2.084 73 Q HA -0.246 4.093 4.340 -0.000 0.000 0.202 73 Q C 2.039 178.011 176.000 -0.047 0.000 0.978 73 Q CA 2.152 57.943 55.803 -0.020 0.000 0.844 73 Q CB -0.257 28.506 28.738 0.041 0.000 0.898 73 Q HN 0.551 nan 8.270 nan 0.000 0.426 74 E N -0.611 119.596 120.200 0.012 0.000 2.110 74 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 74 E C 1.709 178.349 176.600 0.067 0.000 0.988 74 E CA 1.198 57.621 56.400 0.039 0.000 0.804 74 E CB -0.227 29.513 29.700 0.068 0.000 0.745 74 E HN 0.489 nan 8.360 nan 0.000 0.458 75 Y N 0.546 120.791 120.300 -0.092 0.000 2.200 75 Y HA -0.259 4.291 4.550 -0.001 0.000 0.290 75 Y C 2.123 177.924 175.900 -0.165 0.000 1.137 75 Y CA 1.268 59.332 58.100 -0.060 0.000 1.163 75 Y CB -0.395 38.029 38.460 -0.060 0.000 0.988 75 Y HN 0.028 nan 8.280 nan 0.000 0.518 76 C N -0.697 118.368 119.300 -0.392 0.000 2.440 76 C HA -0.121 4.339 4.460 -0.000 0.000 0.278 76 C C 2.776 177.616 174.990 -0.251 0.000 1.295 76 C CA 0.997 59.754 59.018 -0.436 0.000 1.738 76 C CB -1.173 26.362 27.740 -0.343 0.000 1.987 76 C HN 0.525 nan 8.230 nan 0.000 0.492 77 V N 0.733 120.568 119.914 -0.132 0.000 2.332 77 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 77 V C 2.125 178.195 176.094 -0.041 0.000 1.055 77 V CA 2.352 64.612 62.300 -0.065 0.000 1.038 77 V CB -0.864 30.949 31.823 -0.016 0.000 0.651 77 V HN 0.523 nan 8.190 nan 0.000 0.450 78 F N 0.663 120.492 119.950 -0.202 0.000 2.075 78 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 78 F C 2.084 177.705 175.800 -0.299 0.000 1.113 78 F CA 1.634 59.493 58.000 -0.235 0.000 1.218 78 F CB -0.564 38.295 39.000 -0.235 0.000 0.984 78 F HN 0.023 nan 8.300 nan 0.000 0.472 79 L N -0.574 120.308 121.223 -0.569 0.000 2.079 79 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 79 L C 2.508 179.132 176.870 -0.410 0.000 1.081 79 L CA 1.479 55.933 54.840 -0.644 0.000 0.752 79 L CB -1.068 40.624 42.059 -0.611 0.000 0.896 79 L HN 0.129 nan 8.230 nan 0.000 0.433 80 S N -0.881 114.646 115.700 -0.288 0.000 2.368 80 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 80 S C 2.143 176.651 174.600 -0.154 0.000 1.030 80 S CA 1.420 59.510 58.200 -0.183 0.000 0.999 80 S CB -0.532 62.589 63.200 -0.131 0.000 0.844 80 S HN 0.562 nan 8.310 nan 0.000 0.459 81 C N 1.787 120.993 119.300 -0.155 0.000 2.429 81 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 81 C C 2.399 177.326 174.990 -0.106 0.000 1.262 81 C CA 0.525 59.488 59.018 -0.090 0.000 1.733 81 C CB -1.479 26.248 27.740 -0.022 0.000 2.010 81 C HN 0.588 nan 8.230 nan 0.000 0.483 82 I N 1.458 121.872 120.570 -0.261 0.000 2.179 82 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 82 I C 2.903 178.958 176.117 -0.104 0.000 1.088 82 I CA 1.647 62.829 61.300 -0.198 0.000 1.357 82 I CB -0.716 37.031 38.000 -0.421 0.000 1.051 82 I HN 0.403 nan 8.210 nan 0.000 0.409 83 A N 0.823 123.557 122.820 -0.143 0.000 1.908 83 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 83 A C 2.371 179.925 177.584 -0.050 0.000 1.181 83 A CA 1.725 53.709 52.037 -0.088 0.000 0.627 83 A CB -0.610 18.325 19.000 -0.110 0.000 0.818 83 A HN 0.361 nan 8.150 nan 0.000 0.445 84 M N -1.303 118.266 119.600 -0.052 0.000 2.159 84 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 84 M C 2.360 178.665 176.300 0.008 0.000 1.063 84 M CA 1.644 56.925 55.300 -0.031 0.000 1.110 84 M CB -0.468 32.113 32.600 -0.032 0.000 1.374 84 M HN 0.441 nan 8.290 nan 0.000 0.411 85 M N -0.717 118.907 119.600 0.040 0.000 2.099 85 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 85 M C 2.397 178.801 176.300 0.173 0.000 1.067 85 M CA 1.241 56.607 55.300 0.109 0.000 1.124 85 M CB -0.688 31.991 32.600 0.132 0.000 1.353 85 M HN 0.381 nan 8.290 nan 0.000 0.410 86 C N 0.662 120.037 119.300 0.125 0.000 2.401 86 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 86 C C 2.471 177.567 174.990 0.177 0.000 1.233 86 C CA 1.462 60.573 59.018 0.155 0.000 1.753 86 C CB -1.613 26.180 27.740 0.087 0.000 2.029 86 C HN 0.631 nan 8.230 nan 0.000 0.478 87 N N 0.980 119.728 118.700 0.080 0.000 2.166 87 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 87 N C 1.648 177.171 175.510 0.022 0.000 1.019 87 N CA 1.290 54.352 53.050 0.020 0.000 0.856 87 N CB -0.271 38.176 38.487 -0.067 0.000 0.993 87 N HN 0.453 nan 8.380 nan 0.000 0.426 88 E N -0.860 119.336 120.200 -0.007 0.000 2.265 88 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 88 E C 0.413 176.807 176.600 -0.344 0.000 0.996 88 E CA 0.744 57.035 56.400 -0.182 0.000 0.832 88 E CB -0.231 29.322 29.700 -0.245 0.000 0.756 88 E HN 0.535 nan 8.360 nan 0.000 0.491 89 F N -0.772 119.186 119.950 0.014 0.000 2.647 89 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 89 F C 1.358 177.190 175.800 0.054 0.000 1.106 89 F CA -0.623 57.382 58.000 0.009 0.000 1.313 89 F CB -0.040 38.971 39.000 0.018 0.000 1.007 89 F HN -0.112 nan 8.300 nan 0.000 0.536 90 F N 1.550 121.515 119.950 0.024 0.000 2.161 90 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 90 F C 2.136 177.945 175.800 0.016 0.000 1.089 90 F CA 1.857 59.867 58.000 0.016 0.000 1.282 90 F CB 0.014 38.998 39.000 -0.026 0.000 1.010 90 F HN -0.047 nan 8.300 nan 0.000 0.485 91 E N -0.251 119.923 120.200 -0.043 0.000 2.482 91 E HA 0.089 4.439 4.350 -0.000 0.000 0.196 91 E C 1.905 178.549 176.600 0.074 0.000 1.047 91 E CA 0.798 57.148 56.400 -0.084 0.000 0.869 91 E CB -0.404 29.216 29.700 -0.132 0.000 0.836 91 E HN 0.565 nan 8.360 nan 0.000 0.520 92 G N 1.491 110.362 108.800 0.119 0.000 2.175 92 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 92 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 92 G C 0.076 175.208 174.900 0.388 0.000 0.982 92 G CA 0.453 45.688 45.100 0.224 0.000 0.641 92 G HN 0.331 nan 8.290 nan 0.000 0.527 93 F N -2.092 117.932 119.950 0.122 0.000 2.668 93 F HA 0.733 5.260 4.527 0.000 0.000 0.309 93 F C -2.986 172.757 175.800 -0.096 0.000 1.117 93 F CA -2.805 55.244 58.000 0.081 0.000 0.951 93 F CB 0.844 39.867 39.000 0.039 0.000 1.323 93 F HN -0.094 nan 8.300 nan 0.000 0.451 94 P HA 0.090 nan 4.420 nan 0.000 0.264 94 P C -1.087 175.908 177.300 -0.509 0.000 1.537 94 P CA 0.346 63.129 63.100 -0.529 0.000 1.189 94 P CB -0.015 31.486 31.700 -0.331 0.000 1.687 95 D N 3.041 122.942 120.400 -0.830 0.000 2.374 95 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 95 D C 0.778 176.916 176.300 -0.270 0.000 1.229 95 D CA 0.258 53.903 54.000 -0.591 0.000 0.895 95 D CB 0.233 40.621 40.800 -0.687 0.000 1.046 95 D HN 0.211 nan 8.370 nan 0.000 0.498 96 K N 2.144 122.460 120.400 -0.140 0.000 2.387 96 K HA -0.003 4.317 4.320 -0.000 0.000 0.166 96 K C -0.274 176.300 176.600 -0.042 0.000 2.438 96 K CA -0.137 56.091 56.287 -0.100 0.000 1.319 96 K CB 0.026 32.445 32.500 -0.135 0.000 2.710 96 K HN 0.402 nan 8.250 nan 0.000 0.450 97 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 97 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 97 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 97 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481