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 3c1v_1_C DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 C N 1.998 121.306 119.300 0.014 0.000 2.492 3 C HA 0.492 4.952 4.460 -0.000 0.000 0.284 3 C C -1.413 173.587 174.990 0.017 0.000 1.082 3 C CA -0.738 58.288 59.018 0.014 0.000 1.555 3 C CB 0.291 28.039 27.740 0.013 0.000 1.798 3 C HN 0.441 nan 8.230 nan 0.000 0.413 4 P HA -0.144 nan 4.420 nan 0.000 0.218 4 P C 1.698 179.010 177.300 0.021 0.000 1.148 4 P CA 0.845 63.958 63.100 0.021 0.000 0.822 4 P CB 0.216 31.929 31.700 0.022 0.000 0.784 5 L N 0.053 121.286 121.223 0.016 0.000 2.093 5 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 5 L C 2.037 178.919 176.870 0.020 0.000 1.085 5 L CA 1.851 56.699 54.840 0.013 0.000 0.755 5 L CB -1.117 40.944 42.059 0.003 0.000 0.904 5 L HN -0.056 nan 8.230 nan 0.000 0.435 6 E N -0.814 119.399 120.200 0.021 0.000 2.106 6 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 6 E C 1.984 178.606 176.600 0.036 0.000 0.984 6 E CA 0.780 57.196 56.400 0.027 0.000 0.806 6 E CB -0.016 29.697 29.700 0.022 0.000 0.750 6 E HN 0.364 nan 8.360 nan 0.000 0.458 7 K N 0.660 121.080 120.400 0.034 0.000 2.057 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 7 K C 2.149 178.780 176.600 0.051 0.000 1.049 7 K CA 1.047 57.358 56.287 0.041 0.000 0.931 7 K CB -0.374 32.147 32.500 0.035 0.000 0.714 7 K HN 0.073 nan 8.250 nan 0.000 0.440 8 A N 1.546 124.392 122.820 0.045 0.000 1.908 8 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 8 A C 2.350 179.973 177.584 0.066 0.000 1.181 8 A CA 1.308 53.374 52.037 0.048 0.000 0.627 8 A CB -0.672 18.346 19.000 0.029 0.000 0.818 8 A HN 0.188 nan 8.150 nan 0.000 0.445 9 L N -0.579 120.683 121.223 0.065 0.000 2.046 9 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 9 L C 2.069 179.018 176.870 0.130 0.000 1.077 9 L CA 1.389 56.285 54.840 0.092 0.000 0.747 9 L CB -0.622 41.481 42.059 0.075 0.000 0.896 9 L HN 0.286 nan 8.230 nan 0.000 0.432 10 D N -0.373 120.089 120.400 0.103 0.000 2.144 10 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 10 D C 2.326 178.710 176.300 0.141 0.000 0.984 10 D CA 1.077 55.143 54.000 0.109 0.000 0.834 10 D CB -0.110 40.734 40.800 0.073 0.000 0.955 10 D HN 0.104 nan 8.370 nan 0.000 0.465 11 V N 0.823 120.817 119.914 0.132 0.000 2.358 11 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 11 V C 2.524 178.753 176.094 0.225 0.000 1.047 11 V CA 1.200 63.591 62.300 0.152 0.000 1.035 11 V CB -0.371 31.522 31.823 0.117 0.000 0.658 11 V HN 0.199 nan 8.190 nan 0.000 0.452 12 M N -0.611 119.130 119.600 0.234 0.000 2.082 12 M HA -0.195 4.285 4.480 -0.000 0.000 0.258 12 M C 2.200 178.828 176.300 0.547 0.000 1.069 12 M CA 1.855 57.359 55.300 0.340 0.000 1.102 12 M CB -0.515 32.225 32.600 0.233 0.000 1.336 12 M HN 0.245 nan 8.290 nan 0.000 0.404 13 V N 0.046 120.244 119.914 0.475 0.000 2.270 13 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 13 V C 2.520 178.907 176.094 0.487 0.000 1.043 13 V CA 2.161 64.772 62.300 0.518 0.000 1.014 13 V CB -0.992 30.995 31.823 0.273 0.000 0.645 13 V HN 0.625 nan 8.190 nan 0.000 0.447 14 S N -0.240 115.657 115.700 0.329 0.000 2.383 14 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 14 S C 1.927 176.689 174.600 0.270 0.000 1.026 14 S CA 1.915 60.271 58.200 0.260 0.000 0.981 14 S CB -0.905 62.386 63.200 0.152 0.000 0.818 14 S HN 0.575 nan 8.310 nan 0.000 0.472 15 T N 1.646 116.381 114.554 0.301 0.000 2.788 15 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 15 T C 1.247 176.130 174.700 0.307 0.000 1.044 15 T CA 1.351 63.639 62.100 0.313 0.000 1.139 15 T CB -0.603 68.480 68.868 0.357 0.000 0.867 15 T HN 0.476 nan 8.240 nan 0.000 0.454 16 F N 1.706 121.696 119.950 0.066 0.000 2.069 16 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 16 F C 2.288 178.014 175.800 -0.123 0.000 1.113 16 F CA 1.612 59.457 58.000 -0.259 0.000 1.214 16 F CB -0.432 38.296 39.000 -0.454 0.000 0.978 16 F HN 0.240 nan 8.300 nan 0.000 0.474 17 H N -0.411 118.741 119.070 0.135 0.000 2.423 17 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 17 H C 2.166 177.411 175.328 -0.139 0.000 1.075 17 H CA 1.581 57.624 56.048 -0.008 0.000 1.342 17 H CB -0.244 29.569 29.762 0.085 0.000 1.395 17 H HN 0.227 nan 8.280 nan 0.000 0.530 18 K N -0.025 120.354 120.400 -0.036 0.000 2.160 18 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 18 K C 0.691 176.946 176.600 -0.574 0.000 1.047 18 K CA 1.746 57.847 56.287 -0.308 0.000 0.930 18 K CB 0.044 32.322 32.500 -0.370 0.000 0.720 18 K HN 0.398 nan 8.250 nan 0.000 0.450 19 Y N -1.235 118.967 120.300 -0.165 0.000 2.607 19 Y HA 0.035 4.585 4.550 -0.000 0.000 0.276 19 Y C 2.534 178.253 175.900 -0.302 0.000 1.117 19 Y CA 0.358 58.334 58.100 -0.206 0.000 1.273 19 Y CB 0.144 38.491 38.460 -0.188 0.000 1.282 19 Y HN 0.128 nan 8.280 nan 0.000 0.514 20 S N -0.300 115.177 115.700 -0.371 0.000 2.419 20 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 20 S C 2.029 176.456 174.600 -0.289 0.000 1.016 20 S CA 1.226 59.133 58.200 -0.488 0.000 0.974 20 S CB -0.864 61.733 63.200 -1.005 0.000 0.786 20 S HN 0.409 nan 8.310 nan 0.000 0.492 21 G N 0.805 109.467 108.800 -0.229 0.000 2.985 21 G HA2 0.143 4.103 3.960 -0.000 0.000 0.209 21 G HA3 0.143 4.103 3.960 -0.000 0.000 0.209 21 G C 1.339 176.148 174.900 -0.151 0.000 1.165 21 G CA -0.189 44.796 45.100 -0.191 0.000 0.776 21 G HN 0.522 nan 8.290 nan 0.000 0.541 22 K N -0.053 120.267 120.400 -0.132 0.000 2.116 22 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 22 K C 0.288 176.838 176.600 -0.084 0.000 1.052 22 K CA 0.753 56.982 56.287 -0.098 0.000 0.952 22 K CB 0.217 32.674 32.500 -0.072 0.000 0.729 22 K HN 0.338 nan 8.250 nan 0.000 0.446 23 E N -0.979 119.168 120.200 -0.088 0.000 2.331 23 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 23 E C -0.179 176.377 176.600 -0.073 0.000 0.895 23 E CA -0.440 55.918 56.400 -0.071 0.000 0.753 23 E CB 2.160 31.823 29.700 -0.060 0.000 1.216 23 E HN 0.187 nan 8.360 nan 0.000 0.434 24 G N 3.053 111.819 108.800 -0.057 0.000 2.614 24 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.303 24 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.303 24 G C -0.041 174.826 174.900 -0.054 0.000 1.270 24 G CA 0.353 45.427 45.100 -0.043 0.000 0.988 24 G HN 0.697 nan 8.290 nan 0.000 0.551 25 D N 1.276 121.659 120.400 -0.028 0.000 2.502 25 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 25 D C 1.632 177.874 176.300 -0.097 0.000 1.188 25 D CA 0.371 54.364 54.000 -0.012 0.000 0.890 25 D CB 0.448 41.284 40.800 0.059 0.000 1.140 25 D HN 0.471 nan 8.370 nan 0.000 0.505 26 K N 2.882 123.133 120.400 -0.249 0.000 2.432 26 K HA -0.055 4.264 4.320 -0.000 0.000 0.196 26 K C 0.854 177.156 176.600 -0.496 0.000 1.038 26 K CA 0.562 56.582 56.287 -0.445 0.000 0.986 26 K CB 0.200 32.327 32.500 -0.623 0.000 0.782 26 K HN 0.466 nan 8.250 nan 0.000 0.485 27 F N 0.702 120.701 119.950 0.081 0.000 2.653 27 F HA 0.225 4.752 4.527 0.000 0.000 0.304 27 F C 0.122 176.083 175.800 0.269 0.000 1.092 27 F CA -0.404 57.708 58.000 0.186 0.000 1.279 27 F CB 0.552 39.654 39.000 0.170 0.000 1.044 27 F HN -0.313 nan 8.300 nan 0.000 0.564 28 K N 0.934 121.457 120.400 0.204 0.000 2.469 28 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 28 K C -1.149 175.417 176.600 -0.057 0.000 0.939 28 K CA -0.820 55.575 56.287 0.180 0.000 0.812 28 K CB 2.949 35.544 32.500 0.158 0.000 1.301 28 K HN -0.072 nan 8.250 nan 0.000 0.433 29 L N 3.490 124.673 121.223 -0.067 0.000 2.265 29 L HA 0.232 4.572 4.340 -0.000 0.000 0.288 29 L C 0.362 177.197 176.870 -0.058 0.000 1.058 29 L CA -0.780 53.978 54.840 -0.136 0.000 0.809 29 L CB 0.299 42.270 42.059 -0.147 0.000 1.179 29 L HN 0.687 nan 8.230 nan 0.000 0.429 30 N N 2.445 121.102 118.700 -0.071 0.000 2.366 30 N HA 0.067 4.807 4.740 -0.000 0.000 0.277 30 N C 0.729 176.193 175.510 -0.076 0.000 1.275 30 N CA -0.666 52.352 53.050 -0.054 0.000 0.964 30 N CB 0.544 39.001 38.487 -0.050 0.000 1.167 30 N HN 0.315 nan 8.380 nan 0.000 0.568 31 K N -0.125 120.231 120.400 -0.072 0.000 2.020 31 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 31 K C 1.678 178.167 176.600 -0.184 0.000 1.050 31 K CA 1.898 58.123 56.287 -0.104 0.000 0.929 31 K CB -0.791 31.663 32.500 -0.077 0.000 0.714 31 K HN 0.535 nan 8.250 nan 0.000 0.443 32 S N 0.602 116.210 115.700 -0.154 0.000 2.368 32 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 32 S C 1.747 176.245 174.600 -0.169 0.000 1.030 32 S CA 1.571 59.668 58.200 -0.172 0.000 0.999 32 S CB -0.315 62.819 63.200 -0.110 0.000 0.844 32 S HN 0.432 nan 8.310 nan 0.000 0.459 33 E N 0.712 120.836 120.200 -0.127 0.000 2.072 33 E HA -0.072 4.277 4.350 -0.000 0.000 0.190 33 E C 2.079 178.578 176.600 -0.169 0.000 0.982 33 E CA 0.691 57.031 56.400 -0.100 0.000 0.803 33 E CB -0.229 29.416 29.700 -0.090 0.000 0.755 33 E HN 0.244 nan 8.360 nan 0.000 0.453 34 L N 1.874 122.997 121.223 -0.166 0.000 2.042 34 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 34 L C 2.266 179.027 176.870 -0.182 0.000 1.076 34 L CA 1.831 56.587 54.840 -0.141 0.000 0.749 34 L CB -0.240 41.768 42.059 -0.084 0.000 0.893 34 L HN -0.067 nan 8.230 nan 0.000 0.432 35 K N -0.588 119.577 120.400 -0.391 0.000 2.032 35 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 35 K C 2.179 178.600 176.600 -0.298 0.000 1.048 35 K CA 2.040 57.913 56.287 -0.690 0.000 0.927 35 K CB -0.243 31.688 32.500 -0.948 0.000 0.712 35 K HN 0.500 nan 8.250 nan 0.000 0.441 36 E N 0.529 120.566 120.200 -0.270 0.000 2.072 36 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 36 E C 2.170 178.458 176.600 -0.520 0.000 0.985 36 E CA 0.773 57.029 56.400 -0.240 0.000 0.801 36 E CB -0.029 29.625 29.700 -0.078 0.000 0.750 36 E HN 0.357 nan 8.360 nan 0.000 0.452 37 L N 0.636 121.391 121.223 -0.780 0.000 1.994 37 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 37 L C 2.315 179.024 176.870 -0.268 0.000 1.071 37 L CA 0.953 55.259 54.840 -0.890 0.000 0.745 37 L CB -0.180 41.555 42.059 -0.540 0.000 0.892 37 L HN 0.243 nan 8.230 nan 0.000 0.431 38 L N -0.206 120.988 121.223 -0.049 0.000 2.017 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 38 L C 2.803 179.757 176.870 0.141 0.000 1.073 38 L CA 2.515 57.444 54.840 0.149 0.000 0.745 38 L CB -1.768 40.492 42.059 0.335 0.000 0.894 38 L HN 0.545 nan 8.230 nan 0.000 0.432 39 T N -3.052 111.573 114.554 0.118 0.000 2.777 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 39 T C 2.039 176.780 174.700 0.068 0.000 1.040 39 T CA 0.806 62.975 62.100 0.116 0.000 1.141 39 T CB -0.195 68.742 68.868 0.114 0.000 0.868 39 T HN 0.256 nan 8.240 nan 0.000 0.444 40 R N 0.599 121.111 120.500 0.021 0.000 2.112 40 R HA 0.162 4.502 4.340 -0.000 0.000 0.216 40 R C 2.412 178.759 176.300 0.078 0.000 1.080 40 R CA 0.943 57.078 56.100 0.058 0.000 0.996 40 R CB 0.144 30.506 30.300 0.103 0.000 0.902 40 R HN 0.418 nan 8.270 nan 0.000 0.449 41 E N -0.183 120.050 120.200 0.054 0.000 2.413 41 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 41 E C 0.534 177.189 176.600 0.092 0.000 0.957 41 E CA 0.436 56.893 56.400 0.095 0.000 0.950 41 E CB 0.835 30.612 29.700 0.127 0.000 0.957 41 E HN 0.205 nan 8.360 nan 0.000 0.497 42 L N 2.513 123.794 121.223 0.097 0.000 3.059 42 L HA 0.210 4.550 4.340 -0.000 0.000 0.298 42 L C -1.742 175.221 176.870 0.155 0.000 1.304 42 L CA -0.940 53.971 54.840 0.118 0.000 0.855 42 L CB 1.175 43.305 42.059 0.118 0.000 1.266 42 L HN -0.126 nan 8.230 nan 0.000 0.572 43 P HA -0.097 nan 4.420 nan 0.000 0.220 43 P C 1.295 178.651 177.300 0.095 0.000 1.148 43 P CA 1.067 64.230 63.100 0.105 0.000 0.803 43 P CB 0.403 32.148 31.700 0.074 0.000 0.782 44 S N -0.888 114.868 115.700 0.094 0.000 2.423 44 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 44 S C 1.532 176.182 174.600 0.084 0.000 1.014 44 S CA 0.595 58.834 58.200 0.066 0.000 0.965 44 S CB -1.019 62.213 63.200 0.054 0.000 0.785 44 S HN 0.119 nan 8.310 nan 0.000 0.495 45 F N 2.234 122.189 119.950 0.009 0.000 2.039 45 F HA 0.031 4.558 4.527 -0.000 0.000 0.294 45 F C 1.771 177.577 175.800 0.009 0.000 1.130 45 F CA 1.406 59.418 58.000 0.019 0.000 1.189 45 F CB -0.360 38.682 39.000 0.070 0.000 0.983 45 F HN 0.051 nan 8.300 nan 0.000 0.471 46 L N -0.354 120.892 121.223 0.039 0.000 2.313 46 L HA 0.124 4.463 4.340 -0.000 0.000 0.214 46 L C 1.993 178.783 176.870 -0.134 0.000 1.119 46 L CA 0.555 55.311 54.840 -0.140 0.000 0.809 46 L CB -1.264 40.755 42.059 -0.067 0.000 0.933 46 L HN 0.576 nan 8.230 nan 0.000 0.449 47 G N 1.039 109.803 108.800 -0.059 0.000 2.634 47 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.318 47 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.318 47 G C 0.890 175.765 174.900 -0.041 0.000 1.207 47 G CA 0.770 45.840 45.100 -0.050 0.000 0.987 47 G HN 0.334 nan 8.290 nan 0.000 0.547 48 K N 0.782 121.148 120.400 -0.057 0.000 2.426 48 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 48 K C 0.986 177.550 176.600 -0.060 0.000 1.028 48 K CA -0.058 56.203 56.287 -0.042 0.000 1.047 48 K CB 0.197 32.674 32.500 -0.038 0.000 0.821 48 K HN 0.092 nan 8.250 nan 0.000 0.513 49 R N 1.881 122.318 120.500 -0.105 0.000 4.138 49 R HA 0.029 4.369 4.340 -0.000 0.000 0.206 49 R C 0.558 176.718 176.300 -0.234 0.000 1.667 49 R CA 0.321 56.331 56.100 -0.151 0.000 1.481 49 R CB -0.611 29.578 30.300 -0.184 0.000 1.388 49 R HN 0.178 nan 8.270 nan 0.000 0.776 50 T N -3.483 111.002 114.554 -0.114 0.000 3.134 50 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 50 T C 0.501 175.296 174.700 0.158 0.000 1.027 50 T CA -0.660 61.436 62.100 -0.006 0.000 0.913 50 T CB 0.145 69.112 68.868 0.165 0.000 1.046 50 T HN 0.328 nan 8.240 nan 0.000 0.553 51 D N 1.278 121.697 120.400 0.031 0.000 2.377 51 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 51 D C 0.646 177.049 176.300 0.172 0.000 1.196 51 D CA -0.582 53.472 54.000 0.091 0.000 0.962 51 D CB 1.311 42.126 40.800 0.025 0.000 1.127 51 D HN -0.095 nan 8.370 nan 0.000 0.471 52 E N 0.310 120.604 120.200 0.156 0.000 2.153 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 52 E C 1.941 178.614 176.600 0.122 0.000 0.988 52 E CA 1.176 57.676 56.400 0.167 0.000 0.811 52 E CB -0.454 29.302 29.700 0.093 0.000 0.746 52 E HN 0.648 nan 8.360 nan 0.000 0.466 53 A N 1.456 124.312 122.820 0.059 0.000 1.902 53 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 53 A C 2.431 180.017 177.584 0.002 0.000 1.181 53 A CA 1.978 54.031 52.037 0.027 0.000 0.623 53 A CB -0.548 18.456 19.000 0.007 0.000 0.818 53 A HN 0.268 nan 8.150 nan 0.000 0.443 54 A N -1.190 121.599 122.820 -0.052 0.000 1.902 54 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 54 A C 2.013 179.503 177.584 -0.156 0.000 1.181 54 A CA 1.448 53.394 52.037 -0.153 0.000 0.623 54 A CB -0.765 18.062 19.000 -0.287 0.000 0.818 54 A HN 0.502 nan 8.150 nan 0.000 0.443 55 F N -0.696 119.256 119.950 0.004 0.000 2.234 55 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 55 F C 2.653 178.444 175.800 -0.016 0.000 1.087 55 F CA 1.417 59.413 58.000 -0.006 0.000 1.340 55 F CB -0.041 38.952 39.000 -0.011 0.000 1.031 55 F HN 0.264 nan 8.300 nan 0.000 0.500 56 Q N 1.208 121.102 119.800 0.156 0.000 2.079 56 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 56 Q C 2.010 178.039 176.000 0.049 0.000 0.974 56 Q CA 1.606 57.459 55.803 0.084 0.000 0.840 56 Q CB -0.216 28.557 28.738 0.059 0.000 0.898 56 Q HN 0.077 nan 8.270 nan 0.000 0.430 57 K N -0.203 120.215 120.400 0.031 0.000 2.057 57 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 57 K C 1.835 178.445 176.600 0.016 0.000 1.049 57 K CA 1.202 57.498 56.287 0.015 0.000 0.931 57 K CB -0.791 31.709 32.500 -0.000 0.000 0.714 57 K HN 0.310 nan 8.250 nan 0.000 0.440 58 L N 0.328 121.560 121.223 0.015 0.000 2.017 58 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 58 L C 2.256 179.105 176.870 -0.034 0.000 1.073 58 L CA 2.022 56.860 54.840 -0.004 0.000 0.745 58 L CB -0.750 41.309 42.059 -0.000 0.000 0.894 58 L HN 0.367 nan 8.230 nan 0.000 0.432 59 M N -1.150 118.456 119.600 0.010 0.000 2.080 59 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 59 M C 2.576 178.872 176.300 -0.006 0.000 1.068 59 M CA 2.191 57.489 55.300 -0.003 0.000 1.109 59 M CB -0.868 31.747 32.600 0.025 0.000 1.342 59 M HN 0.375 nan 8.290 nan 0.000 0.405 60 S N -0.033 115.671 115.700 0.007 0.000 2.382 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 60 S C 1.801 176.405 174.600 0.007 0.000 1.027 60 S CA 1.786 59.992 58.200 0.009 0.000 0.991 60 S CB -0.489 62.720 63.200 0.014 0.000 0.823 60 S HN 0.653 nan 8.310 nan 0.000 0.469 61 N N 1.322 120.024 118.700 0.004 0.000 2.166 61 N HA 0.036 4.776 4.740 -0.000 0.000 0.186 61 N C 1.650 177.161 175.510 0.001 0.000 1.019 61 N CA 1.213 54.270 53.050 0.011 0.000 0.856 61 N CB -0.446 38.058 38.487 0.028 0.000 0.993 61 N HN 0.441 nan 8.380 nan 0.000 0.426 62 L N -0.281 120.921 121.223 -0.036 0.000 2.249 62 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 62 L C 0.392 177.260 176.870 -0.004 0.000 1.090 62 L CA 0.306 55.120 54.840 -0.043 0.000 0.802 62 L CB -0.180 41.791 42.059 -0.147 0.000 0.947 62 L HN -0.040 nan 8.230 nan 0.000 0.453 63 D N 0.008 120.408 120.400 0.000 0.000 2.608 63 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 63 D C 1.190 177.502 176.300 0.020 0.000 1.123 63 D CA 0.110 54.120 54.000 0.017 0.000 1.030 63 D CB 0.553 41.362 40.800 0.016 0.000 1.093 63 D HN -0.078 nan 8.370 nan 0.000 0.497 64 S N 1.739 117.453 115.700 0.022 0.000 2.399 64 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 64 S C 1.662 176.274 174.600 0.021 0.000 1.022 64 S CA 0.911 59.124 58.200 0.021 0.000 0.983 64 S CB -0.187 63.026 63.200 0.021 0.000 0.803 64 S HN 0.678 nan 8.310 nan 0.000 0.480 65 N N 1.101 119.816 118.700 0.025 0.000 2.398 65 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 65 N C -0.155 175.369 175.510 0.024 0.000 1.122 65 N CA 0.092 53.157 53.050 0.025 0.000 0.866 65 N CB -0.475 38.030 38.487 0.029 0.000 0.970 65 N HN 0.239 nan 8.380 nan 0.000 0.462 66 R N 0.337 120.850 120.500 0.023 0.000 3.422 66 R HA -0.138 4.202 4.340 -0.000 0.000 0.267 66 R C -0.840 175.473 176.300 0.022 0.000 1.074 66 R CA 1.091 57.203 56.100 0.020 0.000 0.718 66 R CB -2.144 28.166 30.300 0.017 0.000 1.157 66 R HN 0.547 nan 8.270 nan 0.000 0.440 67 D N -0.560 119.856 120.400 0.027 0.000 2.368 67 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 67 D C 0.322 176.638 176.300 0.027 0.000 1.112 67 D CA -0.393 53.624 54.000 0.028 0.000 0.834 67 D CB 0.107 40.929 40.800 0.036 0.000 0.953 67 D HN 0.285 nan 8.370 nan 0.000 0.505 68 N N -0.147 118.566 118.700 0.023 0.000 2.909 68 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 68 N C -0.636 174.884 175.510 0.017 0.000 0.975 68 N CA 1.122 54.182 53.050 0.017 0.000 0.921 68 N CB -1.056 37.438 38.487 0.013 0.000 1.112 68 N HN 0.584 nan 8.380 nan 0.000 0.581 69 E N -0.533 119.684 120.200 0.029 0.000 2.416 69 E HA 0.587 4.937 4.350 -0.000 0.000 0.273 69 E C -0.701 175.935 176.600 0.060 0.000 0.935 69 E CA -0.872 55.550 56.400 0.036 0.000 0.784 69 E CB 2.386 32.113 29.700 0.045 0.000 1.301 69 E HN -0.123 nan 8.360 nan 0.000 0.454 70 V N 2.697 122.659 119.914 0.079 0.000 2.328 70 V HA 0.120 4.240 4.120 -0.000 0.000 0.278 70 V C -0.323 175.924 176.094 0.255 0.000 1.021 70 V CA -0.596 61.784 62.300 0.133 0.000 0.838 70 V CB 0.578 32.472 31.823 0.119 0.000 0.999 70 V HN 0.671 nan 8.190 nan 0.000 0.447 71 D N 2.905 123.441 120.400 0.227 0.000 2.433 71 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 71 D C 1.004 177.405 176.300 0.170 0.000 1.226 71 D CA -0.607 53.560 54.000 0.279 0.000 1.015 71 D CB 0.634 41.542 40.800 0.180 0.000 1.091 71 D HN 0.232 nan 8.370 nan 0.000 0.527 72 F N -0.566 119.242 119.950 -0.236 0.000 2.134 72 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 72 F C 2.459 178.166 175.800 -0.156 0.000 1.097 72 F CA 1.749 59.377 58.000 -0.621 0.000 1.264 72 F CB -0.163 38.419 39.000 -0.696 0.000 1.001 72 F HN 0.474 nan 8.300 nan 0.000 0.479 73 Q N 0.200 120.001 119.800 0.001 0.000 2.050 73 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 73 Q C 2.070 178.041 176.000 -0.049 0.000 0.980 73 Q CA 2.180 57.970 55.803 -0.023 0.000 0.840 73 Q CB -0.199 28.559 28.738 0.035 0.000 0.898 73 Q HN 0.537 nan 8.270 nan 0.000 0.424 74 E N -0.722 119.485 120.200 0.012 0.000 2.106 74 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 74 E C 1.690 178.333 176.600 0.071 0.000 0.984 74 E CA 1.134 57.559 56.400 0.042 0.000 0.806 74 E CB -0.203 29.539 29.700 0.070 0.000 0.750 74 E HN 0.469 nan 8.360 nan 0.000 0.458 75 Y N 0.540 120.788 120.300 -0.086 0.000 2.242 75 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 75 Y C 2.103 177.907 175.900 -0.159 0.000 1.137 75 Y CA 1.151 59.220 58.100 -0.052 0.000 1.181 75 Y CB -0.376 38.036 38.460 -0.079 0.000 0.989 75 Y HN 0.029 nan 8.280 nan 0.000 0.527 76 C N -0.776 118.288 119.300 -0.394 0.000 2.440 76 C HA -0.123 4.337 4.460 -0.000 0.000 0.278 76 C C 2.786 177.619 174.990 -0.261 0.000 1.295 76 C CA 1.066 59.822 59.018 -0.436 0.000 1.738 76 C CB -1.156 26.367 27.740 -0.362 0.000 1.987 76 C HN 0.516 nan 8.230 nan 0.000 0.492 77 V N 0.596 120.427 119.914 -0.138 0.000 2.343 77 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 77 V C 2.112 178.181 176.094 -0.041 0.000 1.051 77 V CA 2.250 64.509 62.300 -0.068 0.000 1.036 77 V CB -0.845 30.968 31.823 -0.015 0.000 0.654 77 V HN 0.524 nan 8.190 nan 0.000 0.451 78 F N 0.705 120.534 119.950 -0.200 0.000 2.069 78 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 78 F C 2.064 177.686 175.800 -0.297 0.000 1.113 78 F CA 1.649 59.513 58.000 -0.228 0.000 1.214 78 F CB -0.558 38.310 39.000 -0.221 0.000 0.978 78 F HN 0.028 nan 8.300 nan 0.000 0.474 79 L N -0.594 120.261 121.223 -0.614 0.000 2.083 79 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 79 L C 2.509 179.127 176.870 -0.421 0.000 1.083 79 L CA 1.430 55.864 54.840 -0.676 0.000 0.752 79 L CB -1.030 40.645 42.059 -0.639 0.000 0.899 79 L HN 0.123 nan 8.230 nan 0.000 0.433 80 S N -0.875 114.648 115.700 -0.295 0.000 2.368 80 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 80 S C 2.129 176.639 174.600 -0.151 0.000 1.030 80 S CA 1.452 59.540 58.200 -0.187 0.000 0.999 80 S CB -0.534 62.585 63.200 -0.135 0.000 0.844 80 S HN 0.565 nan 8.310 nan 0.000 0.459 81 C N 1.638 120.851 119.300 -0.144 0.000 2.425 81 C HA 0.009 4.468 4.460 -0.000 0.000 0.277 81 C C 2.386 177.331 174.990 -0.075 0.000 1.280 81 C CA 0.402 59.379 59.018 -0.068 0.000 1.744 81 C CB -1.479 26.267 27.740 0.011 0.000 1.989 81 C HN 0.580 nan 8.230 nan 0.000 0.491 82 I N 1.369 121.812 120.570 -0.213 0.000 2.202 82 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 82 I C 2.897 178.964 176.117 -0.082 0.000 1.091 82 I CA 1.564 62.770 61.300 -0.157 0.000 1.368 82 I CB -0.666 37.103 38.000 -0.385 0.000 1.058 82 I HN 0.382 nan 8.210 nan 0.000 0.410 83 A N 0.549 123.291 122.820 -0.131 0.000 1.908 83 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 83 A C 2.290 179.842 177.584 -0.053 0.000 1.181 83 A CA 2.033 54.017 52.037 -0.088 0.000 0.627 83 A CB -0.609 18.322 19.000 -0.116 0.000 0.818 83 A HN 0.407 nan 8.150 nan 0.000 0.445 84 M N -0.608 118.960 119.600 -0.055 0.000 2.117 84 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 84 M C 2.114 178.413 176.300 -0.002 0.000 1.065 84 M CA 2.152 57.428 55.300 -0.040 0.000 1.114 84 M CB -0.571 32.006 32.600 -0.039 0.000 1.361 84 M HN 0.526 nan 8.290 nan 0.000 0.408 85 M N -0.959 118.669 119.600 0.048 0.000 2.086 85 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 85 M C 1.979 178.413 176.300 0.224 0.000 1.067 85 M CA 2.068 57.452 55.300 0.140 0.000 1.116 85 M CB -0.388 32.316 32.600 0.173 0.000 1.348 85 M HN 0.448 nan 8.290 nan 0.000 0.407 86 C N 0.730 120.125 119.300 0.159 0.000 2.425 86 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 86 C C 2.616 177.720 174.990 0.190 0.000 1.280 86 C CA 1.374 60.508 59.018 0.193 0.000 1.744 86 C CB -1.879 25.933 27.740 0.119 0.000 1.989 86 C HN 0.700 nan 8.230 nan 0.000 0.491 87 N N 1.098 119.837 118.700 0.064 0.000 2.149 87 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 87 N C 1.528 177.022 175.510 -0.026 0.000 1.019 87 N CA 1.331 54.370 53.050 -0.019 0.000 0.857 87 N CB -0.249 38.179 38.487 -0.098 0.000 0.997 87 N HN 0.625 nan 8.380 nan 0.000 0.426 88 E N -1.079 119.065 120.200 -0.093 0.000 2.338 88 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 88 E C 0.451 176.735 176.600 -0.527 0.000 1.007 88 E CA 0.722 56.920 56.400 -0.336 0.000 0.849 88 E CB 0.013 29.436 29.700 -0.461 0.000 0.774 88 E HN 0.489 nan 8.360 nan 0.000 0.506 89 F N -1.467 118.480 119.950 -0.005 0.000 2.661 89 F HA 0.178 4.705 4.527 -0.000 0.000 0.306 89 F C 1.261 177.072 175.800 0.019 0.000 1.094 89 F CA -0.516 57.474 58.000 -0.017 0.000 1.254 89 F CB 0.160 39.160 39.000 -0.001 0.000 1.040 89 F HN -0.052 nan 8.300 nan 0.000 0.562 90 F N 1.528 121.484 119.950 0.011 0.000 2.161 90 F HA -0.201 4.326 4.527 0.000 0.000 0.300 90 F C 2.205 177.997 175.800 -0.013 0.000 1.089 90 F CA 1.630 59.629 58.000 -0.001 0.000 1.282 90 F CB 0.175 39.155 39.000 -0.033 0.000 1.010 90 F HN -0.102 nan 8.300 nan 0.000 0.485 91 E N -0.118 120.078 120.200 -0.007 0.000 2.482 91 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 91 E C 1.909 178.528 176.600 0.032 0.000 1.047 91 E CA 0.860 57.227 56.400 -0.056 0.000 0.869 91 E CB -0.275 29.313 29.700 -0.187 0.000 0.836 91 E HN 0.574 nan 8.360 nan 0.000 0.520 92 G N 1.363 110.189 108.800 0.044 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 0.067 175.134 174.900 0.279 0.000 0.982 92 G CA 0.434 45.616 45.100 0.136 0.000 0.641 92 G HN 0.299 nan 8.290 nan 0.000 0.527 93 F N -0.923 119.083 119.950 0.093 0.000 2.631 93 F HA 0.847 5.374 4.527 -0.000 0.000 0.308 93 F C -2.676 173.145 175.800 0.034 0.000 1.097 93 F CA -2.808 55.247 58.000 0.092 0.000 0.952 93 F CB 0.324 39.351 39.000 0.045 0.000 1.307 93 F HN -0.003 nan 8.300 nan 0.000 0.450 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 62.907 63.100 -0.322 0.000 0.800 94 P CB 0.000 31.627 31.700 -0.121 0.000 0.726