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 1z3l_1_E DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.606 174.600 0.010 0.000 1.055 21 S CA 0.000 58.200 58.200 0.000 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 S N 0.139 115.854 115.700 0.024 0.000 2.617 22 S HA 0.519 4.976 4.470 -0.021 0.000 0.269 22 S C 0.364 174.984 174.600 0.033 0.000 1.292 22 S CA -0.376 57.842 58.200 0.030 0.000 1.010 22 S CB 0.787 64.012 63.200 0.042 0.000 0.944 22 S HN 0.576 nan 8.310 nan 0.000 0.536 23 S N 2.357 118.074 115.700 0.028 0.000 2.561 23 S HA 0.151 4.608 4.470 -0.021 0.000 0.245 23 S C 0.123 174.744 174.600 0.034 0.000 1.001 23 S CA -0.680 57.533 58.200 0.022 0.000 1.002 23 S CB -0.783 62.425 63.200 0.013 0.000 0.805 23 S HN 0.853 nan 8.310 nan 0.000 0.458 24 N N 0.439 119.173 118.700 0.056 0.000 2.371 24 N HA 0.026 4.754 4.740 -0.021 0.000 0.243 24 N C 0.762 176.326 175.510 0.091 0.000 1.287 24 N CA -0.547 52.555 53.050 0.086 0.000 0.911 24 N CB 0.133 38.685 38.487 0.108 0.000 1.142 24 N HN 0.114 nan 8.380 nan 0.000 0.451 25 Y N 0.657 120.953 120.300 -0.007 0.000 2.102 25 Y HA -0.329 4.208 4.550 -0.022 0.000 0.280 25 Y C 1.925 177.789 175.900 -0.060 0.000 1.178 25 Y CA 1.568 59.642 58.100 -0.044 0.000 1.146 25 Y CB -0.615 37.821 38.460 -0.040 0.000 0.968 25 Y HN 0.682 nan 8.280 nan 0.000 0.504 26 c N 0.792 119.428 118.600 0.061 0.000 2.436 26 c HA -0.209 4.348 4.570 -0.021 0.000 0.277 26 c C 2.538 176.531 174.090 -0.161 0.000 1.241 26 c CA 1.625 57.919 56.329 -0.058 0.000 1.721 26 c CB -1.596 40.982 42.510 0.114 0.000 2.043 26 c HN 0.680 nan 8.230 nan 0.000 0.472 27 N N 0.095 118.798 118.700 0.005 0.000 2.061 27 N HA -0.226 4.501 4.740 -0.021 0.000 0.193 27 N C 1.842 177.315 175.510 -0.061 0.000 1.030 27 N CA 1.385 54.467 53.050 0.052 0.000 0.856 27 N CB -0.246 38.303 38.487 0.103 0.000 1.023 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.039 119.687 119.800 -0.123 0.000 2.046 28 Q HA -0.028 4.300 4.340 -0.021 0.000 0.200 28 Q C 2.049 177.896 176.000 -0.255 0.000 0.975 28 Q CA 0.985 56.691 55.803 -0.161 0.000 0.836 28 Q CB 0.014 28.661 28.738 -0.152 0.000 0.896 28 Q HN 0.371 nan 8.270 nan 0.000 0.428 29 M N -0.147 119.170 119.600 -0.472 0.000 2.175 29 M HA -0.061 4.406 4.480 -0.021 0.000 0.264 29 M C 2.054 178.198 176.300 -0.261 0.000 1.063 29 M CA 1.187 56.140 55.300 -0.578 0.000 1.119 29 M CB -0.519 31.296 32.600 -1.308 0.000 1.377 29 M HN 0.303 nan 8.290 nan 0.000 0.415 30 M N -0.469 119.026 119.600 -0.176 0.000 2.213 30 M HA -0.185 4.282 4.480 -0.021 0.000 0.263 30 M C 2.035 178.311 176.300 -0.040 0.000 1.062 30 M CA 1.445 56.704 55.300 -0.070 0.000 1.105 30 M CB -1.081 31.349 32.600 -0.284 0.000 1.385 30 M HN 0.253 nan 8.290 nan 0.000 0.417 31 K N -0.449 119.918 120.400 -0.055 0.000 2.044 31 K HA -0.081 4.227 4.320 -0.021 0.000 0.204 31 K C 2.296 178.881 176.600 -0.027 0.000 1.049 31 K CA 1.359 57.636 56.287 -0.016 0.000 0.945 31 K CB -0.015 32.478 32.500 -0.012 0.000 0.724 31 K HN 0.141 nan 8.250 nan 0.000 0.440 32 S N 0.587 116.249 115.700 -0.064 0.000 2.370 32 S HA -0.106 4.351 4.470 -0.021 0.000 0.226 32 S C 1.633 176.211 174.600 -0.037 0.000 1.033 32 S CA 1.080 59.243 58.200 -0.061 0.000 1.011 32 S CB -0.107 63.031 63.200 -0.104 0.000 0.852 32 S HN 0.231 nan 8.310 nan 0.000 0.457 33 R N 1.547 122.032 120.500 -0.025 0.000 2.325 33 R HA 0.192 4.520 4.340 -0.021 0.000 0.214 33 R C 0.565 176.875 176.300 0.016 0.000 0.961 33 R CA 0.217 56.326 56.100 0.015 0.000 1.086 33 R CB -1.927 28.426 30.300 0.089 0.000 1.037 33 R HN 0.762 nan 8.270 nan 0.000 0.493 34 N N 0.546 119.251 118.700 0.009 0.000 2.758 34 N HA -0.188 4.539 4.740 -0.021 0.000 0.248 34 N C 0.048 175.566 175.510 0.014 0.000 1.076 34 N CA -0.033 53.025 53.050 0.013 0.000 0.696 34 N CB -0.680 37.812 38.487 0.008 0.000 0.979 34 N HN 0.237 nan 8.380 nan 0.000 0.550 35 L N -1.058 120.175 121.223 0.017 0.000 2.500 35 L HA 0.132 4.459 4.340 -0.021 0.000 0.219 35 L C 1.781 178.677 176.870 0.044 0.000 1.057 35 L CA 1.347 56.192 54.840 0.009 0.000 0.854 35 L CB 0.324 42.370 42.059 -0.021 0.000 1.078 35 L HN 0.404 nan 8.230 nan 0.000 0.480 36 T N -5.133 109.464 114.554 0.072 0.000 3.252 36 T HA 0.201 4.538 4.350 -0.021 0.000 0.286 36 T C 1.127 175.937 174.700 0.184 0.000 1.013 36 T CA -0.425 61.764 62.100 0.148 0.000 0.914 36 T CB 0.310 69.297 68.868 0.198 0.000 1.131 36 T HN 0.006 nan 8.240 nan 0.000 0.529 37 K N 1.640 122.117 120.400 0.128 0.000 2.228 37 K HA 0.004 4.311 4.320 -0.021 0.000 0.202 37 K C 0.802 177.530 176.600 0.213 0.000 1.051 37 K CA 1.474 57.846 56.287 0.142 0.000 0.960 37 K CB 0.123 32.669 32.500 0.076 0.000 0.743 37 K HN 0.529 nan 8.250 nan 0.000 0.458 38 D N -0.580 119.894 120.400 0.123 0.000 2.563 38 D HA 0.042 4.670 4.640 -0.021 0.000 0.237 38 D C -0.121 175.961 176.300 -0.362 0.000 1.282 38 D CA -0.444 53.538 54.000 -0.030 0.000 0.816 38 D CB 0.208 40.982 40.800 -0.044 0.000 1.066 38 D HN 0.135 nan 8.370 nan 0.000 0.501 39 R N -2.381 117.989 120.500 -0.217 0.000 2.993 39 R HA 0.503 4.830 4.340 -0.021 0.000 0.288 39 R C -1.822 174.543 176.300 0.108 0.000 0.982 39 R CA -0.928 55.006 56.100 -0.277 0.000 0.832 39 R CB -0.021 30.170 30.300 -0.182 0.000 1.340 39 R HN -0.051 nan 8.270 nan 0.000 0.516 40 c N 1.208 119.885 118.600 0.127 0.000 2.281 40 c HA 0.482 5.040 4.570 -0.021 0.000 0.323 40 c C -0.123 174.055 174.090 0.147 0.000 1.270 40 c CA -0.505 55.943 56.329 0.198 0.000 1.559 40 c CB 0.646 43.249 42.510 0.155 0.000 2.239 40 c HN 0.687 nan 8.230 nan 0.000 0.488 41 K N 4.181 124.702 120.400 0.203 0.000 2.297 41 K HA 0.227 4.535 4.320 -0.021 0.000 0.286 41 K C -1.727 175.001 176.600 0.214 0.000 1.053 41 K CA -1.111 55.262 56.287 0.142 0.000 0.940 41 K CB 1.062 33.612 32.500 0.082 0.000 1.019 41 K HN 0.282 nan 8.250 nan 0.000 0.475 42 P HA -0.204 nan 4.420 nan 0.000 0.215 42 P C -0.345 177.053 177.300 0.164 0.000 1.157 42 P CA 0.929 64.092 63.100 0.105 0.000 0.874 42 P CB 0.103 31.832 31.700 0.048 0.000 0.790 43 V N -5.192 114.791 119.914 0.115 0.000 3.087 43 V HA 0.789 4.896 4.120 -0.021 0.000 0.306 43 V C -1.223 174.861 176.094 -0.016 0.000 1.187 43 V CA -1.096 61.255 62.300 0.083 0.000 0.999 43 V CB 2.199 34.050 31.823 0.046 0.000 1.049 43 V HN -0.049 nan 8.190 nan 0.000 0.431 44 N N 0.214 118.863 118.700 -0.086 0.000 2.636 44 N HA 0.695 5.423 4.740 -0.021 0.000 0.261 44 N C -1.354 173.967 175.510 -0.316 0.000 1.195 44 N CA -0.116 52.776 53.050 -0.265 0.000 0.902 44 N CB 2.703 40.946 38.487 -0.406 0.000 1.627 44 N HN 0.993 nan 8.380 nan 0.000 0.491 45 T N 1.928 116.212 114.554 -0.449 0.000 2.841 45 T HA 0.572 4.909 4.350 -0.021 0.000 0.283 45 T C -1.237 173.102 174.700 -0.602 0.000 1.000 45 T CA -0.187 61.696 62.100 -0.362 0.000 0.977 45 T CB 0.341 69.084 68.868 -0.209 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.650 121.492 119.950 -0.179 0.000 2.482 46 F HA 0.574 5.092 4.527 -0.014 0.000 0.331 46 F C -0.063 175.520 175.800 -0.362 0.000 1.115 46 F CA -1.005 56.846 58.000 -0.249 0.000 0.955 46 F CB 1.587 40.519 39.000 -0.114 0.000 1.136 46 F HN 0.183 nan 8.300 nan 0.000 0.452 47 V N 3.580 123.414 119.914 -0.133 0.000 2.394 47 V HA 0.235 4.342 4.120 -0.021 0.000 0.282 47 V C -0.121 175.862 176.094 -0.186 0.000 1.031 47 V CA -0.814 61.416 62.300 -0.116 0.000 0.881 47 V CB 0.973 32.850 31.823 0.090 0.000 0.982 47 V HN 0.615 nan 8.190 nan 0.000 0.451 48 H N 4.269 123.390 119.070 0.086 0.000 2.588 48 H HA 0.499 5.043 4.556 -0.019 0.000 0.223 48 H C -0.264 175.089 175.328 0.041 0.000 1.804 48 H CA -0.200 55.877 56.048 0.048 0.000 1.269 48 H CB 0.282 30.044 29.762 0.001 0.000 1.670 48 H HN 0.632 nan 8.280 nan 0.000 0.539 49 E N 0.652 120.922 120.200 0.118 0.000 2.429 49 E HA 0.174 4.511 4.350 -0.021 0.000 0.276 49 E C -0.115 176.528 176.600 0.071 0.000 0.953 49 E CA -0.787 55.665 56.400 0.087 0.000 0.787 49 E CB 2.013 31.757 29.700 0.073 0.000 1.307 49 E HN 0.373 nan 8.360 nan 0.000 0.458 50 S N 0.345 116.078 115.700 0.054 0.000 2.568 50 S HA 0.068 4.525 4.470 -0.021 0.000 0.282 50 S C 1.371 175.996 174.600 0.043 0.000 1.338 50 S CA -0.422 57.804 58.200 0.044 0.000 1.045 50 S CB 0.426 63.645 63.200 0.033 0.000 0.873 50 S HN 0.648 nan 8.310 nan 0.000 0.516 51 L N 2.594 123.841 121.223 0.039 0.000 2.012 51 L HA -0.137 4.190 4.340 -0.021 0.000 0.210 51 L C 2.792 179.675 176.870 0.022 0.000 1.073 51 L CA 1.989 56.850 54.840 0.036 0.000 0.748 51 L CB -1.065 41.012 42.059 0.030 0.000 0.891 51 L HN 0.999 nan 8.230 nan 0.000 0.431 52 A N -0.665 122.165 122.820 0.016 0.000 1.933 52 A HA -0.245 4.062 4.320 -0.021 0.000 0.218 52 A C 1.790 179.376 177.584 0.002 0.000 1.175 52 A CA 1.942 53.983 52.037 0.006 0.000 0.628 52 A CB -0.551 18.454 19.000 0.008 0.000 0.814 52 A HN 0.477 nan 8.150 nan 0.000 0.444 53 D N -0.482 119.925 120.400 0.012 0.000 2.178 53 D HA -0.064 4.563 4.640 -0.021 0.000 0.202 53 D C 1.971 178.270 176.300 -0.002 0.000 0.974 53 D CA 1.168 55.174 54.000 0.010 0.000 0.841 53 D CB -0.178 40.636 40.800 0.024 0.000 0.953 53 D HN 0.248 nan 8.370 nan 0.000 0.478 54 V N 0.675 120.593 119.914 0.007 0.000 2.407 54 V HA -0.182 3.925 4.120 -0.021 0.000 0.245 54 V C 2.324 178.387 176.094 -0.051 0.000 1.041 54 V CA 1.279 63.576 62.300 -0.005 0.000 1.040 54 V CB -0.452 31.402 31.823 0.051 0.000 0.671 54 V HN 0.172 nan 8.190 nan 0.000 0.455 55 Q N 0.197 119.973 119.800 -0.041 0.000 2.226 55 Q HA -0.133 4.194 4.340 -0.021 0.000 0.204 55 Q C 2.316 178.261 176.000 -0.092 0.000 0.975 55 Q CA 1.538 57.299 55.803 -0.069 0.000 0.866 55 Q CB -0.387 28.325 28.738 -0.043 0.000 0.915 55 Q HN 0.665 nan 8.270 nan 0.000 0.440 56 A N 0.403 123.180 122.820 -0.071 0.000 2.121 56 A HA -0.087 4.221 4.320 -0.021 0.000 0.218 56 A C 2.180 179.683 177.584 -0.135 0.000 1.154 56 A CA 0.795 52.785 52.037 -0.079 0.000 0.679 56 A CB -0.330 18.645 19.000 -0.042 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -1.110 118.713 119.914 -0.151 0.000 2.759 57 V HA -0.271 3.836 4.120 -0.021 0.000 0.256 57 V C 2.250 178.190 176.094 -0.256 0.000 1.080 57 V CA 1.657 63.843 62.300 -0.190 0.000 1.101 57 V CB -1.102 30.629 31.823 -0.153 0.000 0.698 57 V HN 0.709 nan 8.190 nan 0.000 0.477 58 c N 0.833 119.242 118.600 -0.319 0.000 2.466 58 c HA -0.028 4.530 4.570 -0.021 0.000 0.283 58 c C 2.358 176.009 174.090 -0.732 0.000 1.472 58 c CA 1.130 57.106 56.329 -0.589 0.000 1.765 58 c CB -1.509 40.742 42.510 -0.431 0.000 1.724 58 c HN 0.731 nan 8.230 nan 0.000 0.560 59 S N -1.754 113.715 115.700 -0.385 0.000 2.749 59 S HA 0.235 4.693 4.470 -0.021 0.000 0.246 59 S C 0.294 174.809 174.600 -0.142 0.000 1.023 59 S CA -0.406 57.651 58.200 -0.238 0.000 1.012 59 S CB 0.020 63.155 63.200 -0.108 0.000 0.942 59 S HN 0.678 nan 8.310 nan 0.000 0.531 60 Q N 1.174 120.845 119.800 -0.215 0.000 3.060 60 Q HA 0.414 4.741 4.340 -0.021 0.000 0.211 60 Q C -0.439 175.540 176.000 -0.036 0.000 1.164 60 Q CA -0.692 54.878 55.803 -0.389 0.000 0.373 60 Q CB 0.078 28.303 28.738 -0.856 0.000 5.666 60 Q HN 0.153 nan 8.270 nan 0.000 0.318 61 K N 2.211 122.561 120.400 -0.082 0.000 2.338 61 K HA 0.044 4.351 4.320 -0.021 0.000 0.290 61 K C -0.654 176.005 176.600 0.098 0.000 1.069 61 K CA 0.270 56.636 56.287 0.132 0.000 0.941 61 K CB -0.197 32.389 32.500 0.144 0.000 1.023 61 K HN 0.372 nan 8.250 nan 0.000 0.477 62 N N 3.863 122.597 118.700 0.057 0.000 2.475 62 N HA 0.183 4.910 4.740 -0.021 0.000 0.267 62 N C -0.714 174.673 175.510 -0.204 0.000 1.169 62 N CA -0.263 52.632 53.050 -0.260 0.000 0.947 62 N CB 0.509 38.897 38.487 -0.166 0.000 1.061 62 N HN 0.361 nan 8.380 nan 0.000 0.466 63 V N 0.288 120.034 119.914 -0.281 0.000 3.160 63 V HA 0.806 4.913 4.120 -0.021 0.000 0.310 63 V C -0.172 175.820 176.094 -0.169 0.000 1.181 63 V CA -1.237 60.965 62.300 -0.164 0.000 1.047 63 V CB 0.960 32.717 31.823 -0.111 0.000 1.068 63 V HN 0.681 nan 8.190 nan 0.000 0.441 64 A N 0.475 123.231 122.820 -0.107 0.000 2.371 64 A HA 0.616 4.924 4.320 -0.021 0.000 0.257 64 A C 0.352 177.888 177.584 -0.079 0.000 1.089 64 A CA -0.099 51.885 52.037 -0.088 0.000 0.794 64 A CB 0.008 18.973 19.000 -0.059 0.000 1.029 64 A HN 1.171 nan 8.150 nan 0.000 0.488 65 c N 0.983 119.541 118.600 -0.069 0.000 2.422 65 c HA 0.279 4.837 4.570 -0.021 0.000 0.364 65 c C 1.994 176.059 174.090 -0.041 0.000 1.251 65 c CA -0.600 55.697 56.329 -0.054 0.000 2.441 65 c CB 0.673 43.156 42.510 -0.046 0.000 2.393 65 c HN 1.028 nan 8.230 nan 0.000 0.606 66 K N 1.347 121.727 120.400 -0.034 0.000 2.152 66 K HA -0.174 4.134 4.320 -0.021 0.000 0.206 66 K C 1.302 177.885 176.600 -0.028 0.000 1.048 66 K CA 1.980 58.250 56.287 -0.027 0.000 0.933 66 K CB -0.249 32.237 32.500 -0.022 0.000 0.721 66 K HN 0.764 nan 8.250 nan 0.000 0.447 67 N N -0.586 118.094 118.700 -0.033 0.000 2.461 67 N HA -0.008 4.719 4.740 -0.021 0.000 0.188 67 N C 1.030 176.524 175.510 -0.026 0.000 1.134 67 N CA 0.970 54.001 53.050 -0.031 0.000 0.878 67 N CB 0.591 39.056 38.487 -0.038 0.000 0.972 67 N HN 0.231 nan 8.380 nan 0.000 0.456 68 G N -1.132 107.651 108.800 -0.028 0.000 2.232 68 G HA2 -0.290 3.658 3.960 -0.021 0.000 0.226 68 G HA3 -0.290 3.658 3.960 -0.021 0.000 0.226 68 G C -0.111 174.772 174.900 -0.027 0.000 0.996 68 G CA 0.017 45.102 45.100 -0.026 0.000 0.626 68 G HN 0.466 nan 8.290 nan 0.000 0.509 69 Q N 0.481 120.266 119.800 -0.026 0.000 2.492 69 Q HA 0.460 4.787 4.340 -0.021 0.000 0.238 69 Q C 1.235 177.211 176.000 -0.040 0.000 1.045 69 Q CA 0.913 56.704 55.803 -0.021 0.000 0.934 69 Q CB 0.485 29.217 28.738 -0.009 0.000 1.276 69 Q HN 0.488 nan 8.270 nan 0.000 0.521 70 T N -2.265 112.266 114.554 -0.039 0.000 3.248 70 T HA 0.091 4.429 4.350 -0.021 0.000 0.271 70 T C 0.247 174.882 174.700 -0.110 0.000 1.005 70 T CA -0.565 61.487 62.100 -0.081 0.000 0.902 70 T CB -0.235 68.594 68.868 -0.065 0.000 1.102 70 T HN 0.610 nan 8.240 nan 0.000 0.548 71 N N 0.358 119.026 118.700 -0.054 0.000 2.320 71 N HA 0.147 4.874 4.740 -0.021 0.000 0.237 71 N C -0.406 175.071 175.510 -0.054 0.000 1.129 71 N CA -0.425 52.641 53.050 0.028 0.000 0.854 71 N CB -0.584 37.993 38.487 0.151 0.000 1.083 71 N HN 0.301 nan 8.380 nan 0.000 0.504 72 c N 0.572 119.008 118.600 -0.273 0.000 2.397 72 c HA 0.617 5.174 4.570 -0.021 0.000 0.343 72 c C -0.769 172.989 174.090 -0.553 0.000 1.188 72 c CA -0.383 55.810 56.329 -0.227 0.000 1.992 72 c CB -0.100 42.327 42.510 -0.138 0.000 2.358 72 c HN 0.410 nan 8.230 nan 0.000 0.518 73 Y N 0.620 120.872 120.300 -0.079 0.000 2.504 73 Y HA 0.493 5.031 4.550 -0.021 0.000 0.344 73 Y C -0.116 175.717 175.900 -0.112 0.000 1.023 73 Y CA -0.529 57.519 58.100 -0.086 0.000 1.020 73 Y CB 1.204 39.607 38.460 -0.095 0.000 1.282 73 Y HN 0.622 nan 8.280 nan 0.000 0.454 74 Q N 2.072 121.886 119.800 0.023 0.000 2.293 74 Q HA 0.545 4.873 4.340 -0.021 0.000 0.261 74 Q C -0.595 175.387 176.000 -0.030 0.000 0.960 74 Q CA -0.878 54.920 55.803 -0.008 0.000 0.882 74 Q CB 1.349 30.071 28.738 -0.026 0.000 1.275 74 Q HN 0.808 nan 8.270 nan 0.000 0.445 75 S N 3.100 118.805 115.700 0.008 0.000 2.560 75 S HA 0.025 4.482 4.470 -0.021 0.000 0.284 75 S C 0.438 175.136 174.600 0.164 0.000 1.327 75 S CA -0.334 57.868 58.200 0.004 0.000 1.055 75 S CB 0.321 63.558 63.200 0.061 0.000 0.868 75 S HN 0.667 nan 8.310 nan 0.000 0.506 76 Y N 2.051 122.434 120.300 0.137 0.000 2.242 76 Y HA 0.020 4.558 4.550 -0.020 0.000 0.291 76 Y C 1.863 177.907 175.900 0.239 0.000 1.137 76 Y CA 0.712 58.894 58.100 0.136 0.000 1.181 76 Y CB -0.929 37.581 38.460 0.083 0.000 0.989 76 Y HN 0.894 nan 8.280 nan 0.000 0.527 77 S N -1.160 114.743 115.700 0.339 0.000 2.689 77 S HA 0.537 4.995 4.470 -0.021 0.000 0.306 77 S C 0.046 174.597 174.600 -0.083 0.000 1.104 77 S CA -0.556 57.742 58.200 0.162 0.000 0.973 77 S CB 1.776 65.038 63.200 0.103 0.000 1.121 77 S HN 0.207 nan 8.310 nan 0.000 0.523 78 T N -0.497 113.877 114.554 -0.301 0.000 2.868 78 T HA 0.612 4.949 4.350 -0.021 0.000 0.292 78 T C -0.087 174.545 174.700 -0.113 0.000 1.028 78 T CA -0.609 61.276 62.100 -0.358 0.000 1.059 78 T CB -0.008 68.670 68.868 -0.317 0.000 0.991 78 T HN 0.679 nan 8.240 nan 0.000 0.531 79 M N 1.420 120.984 119.600 -0.060 0.000 2.572 79 M HA 0.387 4.854 4.480 -0.021 0.000 0.299 79 M C 0.059 176.380 176.300 0.034 0.000 1.205 79 M CA -0.933 54.372 55.300 0.008 0.000 0.876 79 M CB 2.628 35.252 32.600 0.039 0.000 1.728 79 M HN 0.743 nan 8.290 nan 0.000 0.458 80 S N 2.436 118.176 115.700 0.067 0.000 2.488 80 S HA 0.519 4.976 4.470 -0.021 0.000 0.278 80 S C -0.787 173.911 174.600 0.164 0.000 1.259 80 S CA -0.517 57.749 58.200 0.110 0.000 1.061 80 S CB -0.438 62.837 63.200 0.125 0.000 0.910 80 S HN 0.472 nan 8.310 nan 0.000 0.491 81 I N 2.108 122.768 120.570 0.150 0.000 2.865 81 I HA 0.670 4.827 4.170 -0.021 0.000 0.302 81 I C -0.629 175.578 176.117 0.150 0.000 1.140 81 I CA -0.468 60.898 61.300 0.110 0.000 1.021 81 I CB 2.204 40.246 38.000 0.070 0.000 1.233 81 I HN 0.335 nan 8.210 nan 0.000 0.427 82 T N 2.881 117.522 114.554 0.146 0.000 2.792 82 T HA 0.440 4.778 4.350 -0.021 0.000 0.280 82 T C -1.107 173.703 174.700 0.184 0.000 0.990 82 T CA -0.120 62.103 62.100 0.205 0.000 0.960 82 T CB 0.855 69.912 68.868 0.314 0.000 0.939 82 T HN 0.662 nan 8.240 nan 0.000 0.439 83 D N 1.509 121.993 120.400 0.141 0.000 2.198 83 D HA 0.466 5.094 4.640 -0.021 0.000 0.245 83 D C -0.712 175.676 176.300 0.147 0.000 1.079 83 D CA -0.109 53.956 54.000 0.107 0.000 0.854 83 D CB 0.648 41.496 40.800 0.080 0.000 1.148 83 D HN 0.495 nan 8.370 nan 0.000 0.456 84 c N 3.597 122.273 118.600 0.127 0.000 2.319 84 c HA 0.628 5.186 4.570 -0.021 0.000 0.323 84 c C 0.015 174.245 174.090 0.234 0.000 1.277 84 c CA -0.805 55.627 56.329 0.171 0.000 1.517 84 c CB 0.071 42.608 42.510 0.045 0.000 2.206 84 c HN 0.554 nan 8.230 nan 0.000 0.486 85 R N 2.208 122.900 120.500 0.319 0.000 2.575 85 R HA 0.327 4.655 4.340 -0.021 0.000 0.293 85 R C -0.419 175.994 176.300 0.189 0.000 0.983 85 R CA -0.351 55.903 56.100 0.257 0.000 0.887 85 R CB 1.086 31.462 30.300 0.126 0.000 1.184 85 R HN 0.821 nan 8.270 nan 0.000 0.445 86 E N 1.766 121.970 120.200 0.006 0.000 2.442 86 E HA -0.032 4.305 4.350 -0.021 0.000 0.262 86 E C -0.025 176.476 176.600 -0.165 0.000 1.004 86 E CA 0.575 56.764 56.400 -0.353 0.000 0.928 86 E CB 0.810 30.336 29.700 -0.290 0.000 0.937 86 E HN 0.640 nan 8.360 nan 0.000 0.446 87 T N -0.167 114.275 114.554 -0.187 0.000 2.754 87 T HA 0.210 4.548 4.350 -0.021 0.000 0.286 87 T C 1.291 175.944 174.700 -0.078 0.000 0.997 87 T CA -0.385 61.661 62.100 -0.089 0.000 0.982 87 T CB 1.349 70.174 68.868 -0.072 0.000 1.027 87 T HN 0.486 nan 8.240 nan 0.000 0.529 88 G N -0.079 108.694 108.800 -0.045 0.000 2.484 88 G HA2 -0.057 3.891 3.960 -0.021 0.000 0.218 88 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.218 88 G C 1.374 176.252 174.900 -0.036 0.000 1.130 88 G CA 0.575 45.655 45.100 -0.034 0.000 0.784 88 G HN 0.955 nan 8.290 nan 0.000 0.543 89 S N -0.682 114.993 115.700 -0.042 0.000 2.572 89 S HA 0.359 4.816 4.470 -0.021 0.000 0.228 89 S C 0.813 175.384 174.600 -0.050 0.000 0.963 89 S CA 0.065 58.243 58.200 -0.037 0.000 0.939 89 S CB 0.325 63.508 63.200 -0.029 0.000 0.804 89 S HN 0.138 nan 8.310 nan 0.000 0.480 90 S N 1.895 117.549 115.700 -0.077 0.000 2.531 90 S HA 0.441 4.898 4.470 -0.021 0.000 0.279 90 S C -0.485 174.082 174.600 -0.054 0.000 1.305 90 S CA -0.320 57.820 58.200 -0.100 0.000 1.058 90 S CB 0.405 63.484 63.200 -0.200 0.000 0.899 90 S HN 0.609 nan 8.310 nan 0.000 0.493 91 K N 3.789 124.171 120.400 -0.030 0.000 2.571 91 K HA 0.183 4.490 4.320 -0.021 0.000 0.252 91 K C -1.588 175.037 176.600 0.043 0.000 0.956 91 K CA -0.748 55.549 56.287 0.017 0.000 0.822 91 K CB 0.895 33.400 32.500 0.009 0.000 1.286 91 K HN 0.684 nan 8.250 nan 0.000 0.439 92 Y N 5.576 125.868 120.300 -0.014 0.000 2.805 92 Y HA 0.007 4.545 4.550 -0.019 0.000 0.337 92 Y C -1.355 174.545 175.900 -0.001 0.000 1.252 92 Y CA -0.480 57.620 58.100 -0.000 0.000 1.515 92 Y CB 0.852 39.316 38.460 0.006 0.000 1.305 92 Y HN 0.549 nan 8.280 nan 0.000 0.600 93 P HA -0.025 nan 4.420 nan 0.000 0.245 93 P C -0.683 176.344 177.300 -0.454 0.000 1.206 93 P CA 0.619 63.005 63.100 -1.190 0.000 0.781 93 P CB 0.372 31.485 31.700 -0.978 0.000 0.994 94 N N 0.853 119.418 118.700 -0.225 0.000 3.188 94 N HA 0.092 4.820 4.740 -0.021 0.000 0.279 94 N C -0.047 175.430 175.510 -0.055 0.000 1.213 94 N CA -0.081 52.903 53.050 -0.109 0.000 1.138 94 N CB -0.369 38.069 38.487 -0.082 0.000 1.417 94 N HN 0.143 nan 8.380 nan 0.000 0.526 95 c N 0.979 119.573 118.600 -0.009 0.000 2.662 95 c HA 0.566 5.124 4.570 -0.021 0.000 0.420 95 c C 1.117 175.183 174.090 -0.040 0.000 1.314 95 c CA -0.778 55.549 56.329 -0.003 0.000 1.963 95 c CB -0.524 42.092 42.510 0.176 0.000 2.686 95 c HN 0.595 nan 8.230 nan 0.000 0.609 96 A N 2.519 125.195 122.820 -0.239 0.000 2.393 96 A HA 0.807 5.114 4.320 -0.021 0.000 0.306 96 A C -1.446 175.888 177.584 -0.416 0.000 1.050 96 A CA -0.379 51.560 52.037 -0.164 0.000 0.724 96 A CB 0.726 19.667 19.000 -0.098 0.000 1.248 96 A HN 0.787 nan 8.150 nan 0.000 0.424 97 Y N 0.561 120.883 120.300 0.038 0.000 2.536 97 Y HA 0.576 5.112 4.550 -0.025 0.000 0.347 97 Y C 0.272 176.205 175.900 0.054 0.000 1.000 97 Y CA -0.666 57.464 58.100 0.050 0.000 1.051 97 Y CB 2.232 40.732 38.460 0.067 0.000 1.259 97 Y HN 0.682 nan 8.280 nan 0.000 0.468 98 K N 1.198 121.719 120.400 0.202 0.000 2.185 98 K HA 0.478 4.785 4.320 -0.021 0.000 0.269 98 K C -1.108 175.599 176.600 0.178 0.000 0.987 98 K CA -0.354 56.018 56.287 0.142 0.000 0.865 98 K CB 0.841 33.396 32.500 0.092 0.000 1.090 98 K HN 0.717 nan 8.250 nan 0.000 0.450 99 T N 3.039 117.685 114.554 0.154 0.000 2.749 99 T HA 0.254 4.592 4.350 -0.021 0.000 0.287 99 T C -0.848 173.918 174.700 0.111 0.000 0.970 99 T CA -0.362 61.834 62.100 0.160 0.000 0.980 99 T CB 1.299 70.268 68.868 0.169 0.000 0.924 99 T HN 0.505 nan 8.240 nan 0.000 0.456 100 T N 3.679 118.298 114.554 0.109 0.000 2.840 100 T HA 0.408 4.746 4.350 -0.021 0.000 0.287 100 T C -0.420 174.322 174.700 0.071 0.000 0.991 100 T CA -0.729 61.417 62.100 0.076 0.000 0.964 100 T CB 1.790 70.700 68.868 0.070 0.000 0.954 100 T HN 0.454 nan 8.240 nan 0.000 0.438 101 Q N 2.107 121.934 119.800 0.044 0.000 2.230 101 Q HA 0.781 5.109 4.340 -0.021 0.000 0.248 101 Q C -0.918 175.104 176.000 0.037 0.000 0.915 101 Q CA -0.315 55.510 55.803 0.036 0.000 0.900 101 Q CB 1.124 29.858 28.738 -0.007 0.000 1.229 101 Q HN 0.931 nan 8.270 nan 0.000 0.439 102 A N 3.349 126.197 122.820 0.046 0.000 2.586 102 A HA 0.632 4.939 4.320 -0.021 0.000 0.290 102 A C -1.714 175.892 177.584 0.036 0.000 1.086 102 A CA -0.931 51.129 52.037 0.037 0.000 0.665 102 A CB 1.360 20.386 19.000 0.042 0.000 1.279 102 A HN 0.753 nan 8.150 nan 0.000 0.423 103 N N 1.468 120.179 118.700 0.018 0.000 2.483 103 N HA 0.484 5.211 4.740 -0.021 0.000 0.267 103 N C -1.229 174.266 175.510 -0.025 0.000 0.998 103 N CA -0.327 52.721 53.050 -0.002 0.000 0.918 103 N CB 1.745 40.223 38.487 -0.016 0.000 1.215 103 N HN 0.761 nan 8.380 nan 0.000 0.500 104 K N 0.529 120.909 120.400 -0.033 0.000 2.555 104 K HA 0.388 4.695 4.320 -0.021 0.000 0.279 104 K C -1.018 175.539 176.600 -0.073 0.000 0.986 104 K CA -0.769 55.490 56.287 -0.046 0.000 0.880 104 K CB 1.680 34.205 32.500 0.042 0.000 1.474 104 K HN 0.285 nan 8.250 nan 0.000 0.433 105 H N 1.346 120.445 119.070 0.048 0.000 2.652 105 H HA 0.249 4.792 4.556 -0.022 0.000 0.349 105 H C 0.201 175.550 175.328 0.034 0.000 1.099 105 H CA -0.026 56.046 56.048 0.040 0.000 1.417 105 H CB 0.940 30.724 29.762 0.038 0.000 1.457 105 H HN 0.539 nan 8.280 nan 0.000 0.568 106 I N 0.182 120.827 120.570 0.124 0.000 2.525 106 I HA 0.448 4.605 4.170 -0.021 0.000 0.301 106 I C -0.748 175.359 176.117 -0.016 0.000 0.992 106 I CA -1.040 60.293 61.300 0.055 0.000 1.162 106 I CB 1.379 39.391 38.000 0.020 0.000 1.332 106 I HN 0.171 nan 8.210 nan 0.000 0.458 107 I N 5.991 126.525 120.570 -0.060 0.000 2.418 107 I HA 0.476 4.633 4.170 -0.021 0.000 0.287 107 I C -0.194 175.806 176.117 -0.195 0.000 1.008 107 I CA -0.522 60.727 61.300 -0.085 0.000 1.104 107 I CB 1.842 39.820 38.000 -0.036 0.000 1.264 107 I HN 0.560 nan 8.210 nan 0.000 0.438 108 V N 2.667 122.451 119.914 -0.216 0.000 2.769 108 V HA 1.001 5.108 4.120 -0.021 0.000 0.312 108 V C -0.106 175.931 176.094 -0.095 0.000 1.061 108 V CA -0.949 61.176 62.300 -0.291 0.000 0.931 108 V CB 1.663 33.201 31.823 -0.476 0.000 1.010 108 V HN 0.789 nan 8.190 nan 0.000 0.433 109 A N 2.479 125.266 122.820 -0.056 0.000 2.290 109 A HA 0.762 5.070 4.320 -0.021 0.000 0.310 109 A C -0.078 177.466 177.584 -0.067 0.000 1.202 109 A CA -0.338 51.703 52.037 0.007 0.000 0.837 109 A CB 0.355 19.402 19.000 0.077 0.000 1.139 109 A HN 1.153 nan 8.150 nan 0.000 0.509 110 c N 1.582 120.107 118.600 -0.124 0.000 2.493 110 c HA 0.874 5.431 4.570 -0.021 0.000 0.326 110 c C 0.198 174.015 174.090 -0.455 0.000 1.200 110 c CA -0.478 55.574 56.329 -0.461 0.000 1.739 110 c CB 0.872 42.796 42.510 -0.976 0.000 2.300 110 c HN 0.973 nan 8.230 nan 0.000 0.500 111 E N -0.155 119.806 120.200 -0.398 0.000 2.423 111 E HA 0.572 4.910 4.350 -0.021 0.000 0.280 111 E C -0.130 176.484 176.600 0.024 0.000 1.030 111 E CA -0.141 56.220 56.400 -0.065 0.000 0.812 111 E CB 2.148 31.848 29.700 0.000 0.000 1.313 111 E HN 1.286 nan 8.360 nan 0.000 0.456 112 G N 1.499 110.387 108.800 0.146 0.000 2.741 112 G HA2 -0.224 3.724 3.960 -0.021 0.000 0.222 112 G HA3 -0.224 3.724 3.960 -0.021 0.000 0.222 112 G C -0.763 174.233 174.900 0.160 0.000 1.364 112 G CA 0.003 45.173 45.100 0.116 0.000 0.866 112 G HN 0.623 nan 8.290 nan 0.000 0.555 113 N N 0.778 119.531 118.700 0.087 0.000 2.533 113 N HA 0.608 5.335 4.740 -0.021 0.000 0.289 113 N C -1.523 174.012 175.510 0.041 0.000 1.103 113 N CA -0.691 52.401 53.050 0.071 0.000 0.877 113 N CB 1.383 39.897 38.487 0.044 0.000 1.419 113 N HN 0.753 nan 8.380 nan 0.000 0.517 114 P HA 0.030 nan 4.420 nan 0.000 0.268 114 P C -0.996 176.363 177.300 0.099 0.000 1.208 114 P CA -0.024 63.108 63.100 0.055 0.000 0.777 114 P CB 0.422 32.139 31.700 0.027 0.000 0.875 115 Y N 2.647 122.917 120.300 -0.050 0.000 2.624 115 Y HA 0.296 4.834 4.550 -0.020 0.000 0.354 115 Y C 0.320 176.170 175.900 -0.084 0.000 1.051 115 Y CA -0.375 57.685 58.100 -0.065 0.000 1.377 115 Y CB -0.384 38.022 38.460 -0.089 0.000 1.168 115 Y HN 0.243 nan 8.280 nan 0.000 0.525 116 V N 4.049 123.841 119.914 -0.203 0.000 3.126 116 V HA 0.757 4.864 4.120 -0.021 0.000 0.314 116 V C -2.910 173.025 176.094 -0.265 0.000 1.138 116 V CA -3.406 58.771 62.300 -0.205 0.000 1.034 116 V CB 1.987 33.750 31.823 -0.099 0.000 1.075 116 V HN 0.439 nan 8.190 nan 0.000 0.442 117 P HA 0.296 nan 4.420 nan 0.000 0.271 117 P C 0.439 177.655 177.300 -0.140 0.000 1.220 117 P CA 0.250 63.238 63.100 -0.187 0.000 0.768 117 P CB 1.027 32.627 31.700 -0.165 0.000 0.848 118 V N -0.377 119.436 119.914 -0.168 0.000 3.485 118 V HA 0.376 4.484 4.120 -0.021 0.000 0.280 118 V C 0.077 175.879 176.094 -0.488 0.000 1.495 118 V CA 0.521 62.648 62.300 -0.287 0.000 1.018 118 V CB -0.440 31.195 31.823 -0.312 0.000 0.818 118 V HN 0.460 nan 8.190 nan 0.000 0.436 119 H N -0.543 118.549 119.070 0.037 0.000 3.079 119 H HA 0.545 5.100 4.556 -0.001 0.000 0.356 119 H C -2.008 173.381 175.328 0.103 0.000 1.221 119 H CA -0.805 55.302 56.048 0.098 0.000 1.185 119 H CB 1.893 31.678 29.762 0.039 0.000 1.882 119 H HN 0.170 nan 8.280 nan 0.000 0.543 120 F N 1.291 121.298 119.950 0.095 0.000 2.385 120 F HA 0.101 4.612 4.527 -0.028 0.000 0.360 120 F C 1.376 177.191 175.800 0.026 0.000 1.122 120 F CA -0.443 57.577 58.000 0.032 0.000 1.090 120 F CB 1.090 40.086 39.000 -0.008 0.000 1.150 120 F HN 0.575 nan 8.300 nan 0.000 0.472 121 D N 1.938 122.387 120.400 0.082 0.000 2.240 121 D HA 0.378 5.006 4.640 -0.021 0.000 0.206 121 D C 0.271 176.604 176.300 0.056 0.000 0.963 121 D CA 1.019 55.047 54.000 0.046 0.000 0.863 121 D CB 0.485 41.283 40.800 -0.003 0.000 0.973 121 D HN 0.572 nan 8.370 nan 0.000 0.501 122 A N -1.639 121.225 122.820 0.074 0.000 2.361 122 A HA 0.615 4.923 4.320 -0.021 0.000 0.297 122 A C -1.464 176.179 177.584 0.099 0.000 1.036 122 A CA -0.623 51.460 52.037 0.078 0.000 0.589 122 A CB 0.693 19.719 19.000 0.043 0.000 1.418 122 A HN -0.098 nan 8.150 nan 0.000 0.539 123 S N -0.601 115.154 115.700 0.091 0.000 2.668 123 S HA 0.603 5.061 4.470 -0.021 0.000 0.277 123 S C -0.601 174.055 174.600 0.093 0.000 1.170 123 S CA -0.416 57.847 58.200 0.104 0.000 0.994 123 S CB 1.434 64.701 63.200 0.111 0.000 1.051 123 S HN 1.023 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 124 V CA 0.000 62.376 62.300 0.127 0.000 1.235 124 V CB 0.000 31.898 31.823 0.126 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556