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 2rln_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 0.000 174.616 174.600 0.026 0.000 1.055 21 S CA 0.000 58.231 58.200 0.052 0.000 1.107 21 S CB 0.000 63.230 63.200 0.050 0.000 0.593 22 S N 1.082 116.804 115.700 0.037 0.000 3.565 22 S HA 0.510 4.968 4.470 -0.020 0.000 0.242 22 S C 1.081 175.691 174.600 0.017 0.000 1.023 22 S CA -0.725 57.488 58.200 0.020 0.000 1.300 22 S CB 0.588 63.800 63.200 0.020 0.000 1.198 22 S HN 0.519 nan 8.310 nan 0.000 0.697 23 S N 2.195 117.906 115.700 0.018 0.000 2.562 23 S HA 0.061 4.519 4.470 -0.020 0.000 0.221 23 S C 0.517 175.135 174.600 0.030 0.000 0.975 23 S CA 0.051 58.260 58.200 0.015 0.000 0.918 23 S CB -0.701 62.507 63.200 0.012 0.000 0.772 23 S HN 0.686 nan 8.310 nan 0.000 0.531 24 N N 0.498 119.228 118.700 0.050 0.000 2.453 24 N HA -0.022 4.706 4.740 -0.020 0.000 0.253 24 N C 0.619 176.178 175.510 0.082 0.000 1.252 24 N CA -0.396 52.702 53.050 0.080 0.000 0.917 24 N CB 0.034 38.582 38.487 0.100 0.000 1.117 24 N HN 0.114 nan 8.380 nan 0.000 0.442 25 Y N 1.242 121.535 120.300 -0.013 0.000 2.139 25 Y HA -0.330 4.207 4.550 -0.021 0.000 0.282 25 Y C 1.877 177.737 175.900 -0.067 0.000 1.179 25 Y CA 1.633 59.702 58.100 -0.051 0.000 1.161 25 Y CB -0.539 37.889 38.460 -0.053 0.000 0.970 25 Y HN 0.677 nan 8.280 nan 0.000 0.511 26 c N 0.714 119.345 118.600 0.052 0.000 2.432 26 c HA -0.197 4.361 4.570 -0.020 0.000 0.277 26 c C 2.513 176.502 174.090 -0.168 0.000 1.249 26 c CA 1.617 57.909 56.329 -0.063 0.000 1.725 26 c CB -1.584 40.988 42.510 0.104 0.000 2.028 26 c HN 0.678 nan 8.230 nan 0.000 0.477 27 N N 0.134 118.836 118.700 0.003 0.000 2.104 27 N HA -0.212 4.516 4.740 -0.020 0.000 0.190 27 N C 1.836 177.309 175.510 -0.062 0.000 1.024 27 N CA 1.320 54.403 53.050 0.055 0.000 0.853 27 N CB -0.216 38.333 38.487 0.104 0.000 1.008 27 N HN 0.674 nan 8.380 nan 0.000 0.424 28 Q N 0.217 119.941 119.800 -0.127 0.000 1.993 28 Q HA -0.071 4.257 4.340 -0.020 0.000 0.202 28 Q C 2.112 177.960 176.000 -0.254 0.000 0.984 28 Q CA 1.158 56.861 55.803 -0.167 0.000 0.837 28 Q CB -0.051 28.578 28.738 -0.182 0.000 0.902 28 Q HN 0.344 nan 8.270 nan 0.000 0.423 29 M N -0.119 119.196 119.600 -0.476 0.000 2.159 29 M HA -0.095 4.373 4.480 -0.020 0.000 0.263 29 M C 2.122 178.276 176.300 -0.244 0.000 1.063 29 M CA 1.286 56.249 55.300 -0.562 0.000 1.110 29 M CB -0.625 31.208 32.600 -1.278 0.000 1.374 29 M HN 0.330 nan 8.290 nan 0.000 0.411 30 M N -0.434 119.066 119.600 -0.166 0.000 2.159 30 M HA -0.191 4.277 4.480 -0.020 0.000 0.263 30 M C 2.068 178.347 176.300 -0.036 0.000 1.063 30 M CA 1.534 56.796 55.300 -0.063 0.000 1.110 30 M CB -1.171 31.263 32.600 -0.277 0.000 1.374 30 M HN 0.093 nan 8.290 nan 0.000 0.411 31 K N 0.186 120.555 120.400 -0.051 0.000 2.007 31 K HA -0.042 4.266 4.320 -0.020 0.000 0.206 31 K C 2.237 178.822 176.600 -0.025 0.000 1.047 31 K CA 1.613 57.891 56.287 -0.015 0.000 0.937 31 K CB -0.573 31.918 32.500 -0.015 0.000 0.718 31 K HN 0.158 nan 8.250 nan 0.000 0.438 32 S N 0.154 115.817 115.700 -0.061 0.000 2.374 32 S HA -0.127 4.331 4.470 -0.020 0.000 0.227 32 S C 1.531 176.111 174.600 -0.032 0.000 1.037 32 S CA 1.083 59.248 58.200 -0.058 0.000 1.024 32 S CB -0.163 62.976 63.200 -0.101 0.000 0.861 32 S HN 0.206 nan 8.310 nan 0.000 0.456 33 R N 1.502 121.991 120.500 -0.018 0.000 2.335 33 R HA 0.191 4.519 4.340 -0.020 0.000 0.223 33 R C 0.611 176.924 176.300 0.022 0.000 0.940 33 R CA 0.240 56.353 56.100 0.022 0.000 1.086 33 R CB -1.876 28.481 30.300 0.095 0.000 1.073 33 R HN 0.764 nan 8.270 nan 0.000 0.504 34 N N 0.348 119.056 118.700 0.014 0.000 2.780 34 N HA -0.206 4.522 4.740 -0.020 0.000 0.248 34 N C -0.158 175.366 175.510 0.022 0.000 1.102 34 N CA -0.088 52.974 53.050 0.019 0.000 0.697 34 N CB -0.596 37.899 38.487 0.014 0.000 1.028 34 N HN 0.117 nan 8.380 nan 0.000 0.554 35 L N -0.513 120.725 121.223 0.024 0.000 2.425 35 L HA 0.151 4.479 4.340 -0.020 0.000 0.215 35 L C 2.082 178.985 176.870 0.056 0.000 1.065 35 L CA 1.703 56.555 54.840 0.020 0.000 0.842 35 L CB 0.259 42.310 42.059 -0.012 0.000 1.033 35 L HN 0.469 nan 8.230 nan 0.000 0.474 36 T N -5.279 109.323 114.554 0.078 0.000 3.252 36 T HA 0.193 4.530 4.350 -0.020 0.000 0.286 36 T C 1.239 176.041 174.700 0.171 0.000 1.013 36 T CA -0.377 61.812 62.100 0.148 0.000 0.914 36 T CB 0.084 69.066 68.868 0.191 0.000 1.131 36 T HN 0.003 nan 8.240 nan 0.000 0.529 37 K N 1.657 122.133 120.400 0.126 0.000 2.167 37 K HA -0.005 4.303 4.320 -0.020 0.000 0.203 37 K C 0.898 177.630 176.600 0.220 0.000 1.052 37 K CA 1.528 57.895 56.287 0.134 0.000 0.956 37 K CB 0.104 32.650 32.500 0.076 0.000 0.735 37 K HN 0.528 nan 8.250 nan 0.000 0.451 38 D N -0.575 119.925 120.400 0.166 0.000 2.540 38 D HA 0.037 4.665 4.640 -0.020 0.000 0.229 38 D C 0.024 176.211 176.300 -0.189 0.000 1.250 38 D CA -0.402 53.639 54.000 0.069 0.000 0.817 38 D CB 0.212 41.012 40.800 0.000 0.000 1.060 38 D HN 0.146 nan 8.370 nan 0.000 0.508 39 R N -2.254 118.234 120.500 -0.021 0.000 2.780 39 R HA 0.590 4.918 4.340 -0.020 0.000 0.280 39 R C -1.849 174.561 176.300 0.185 0.000 1.016 39 R CA -0.904 55.124 56.100 -0.119 0.000 0.854 39 R CB 0.239 30.479 30.300 -0.100 0.000 1.293 39 R HN -0.060 nan 8.270 nan 0.000 0.483 40 c N 1.138 119.837 118.600 0.165 0.000 2.301 40 c HA 0.497 5.054 4.570 -0.020 0.000 0.323 40 c C -0.339 173.842 174.090 0.153 0.000 1.265 40 c CA -0.504 55.950 56.329 0.207 0.000 1.503 40 c CB 0.772 43.374 42.510 0.154 0.000 2.195 40 c HN 0.700 nan 8.230 nan 0.000 0.477 41 K N 4.230 124.751 120.400 0.202 0.000 2.276 41 K HA 0.235 4.543 4.320 -0.020 0.000 0.285 41 K C -1.717 175.005 176.600 0.204 0.000 1.062 41 K CA -1.147 55.226 56.287 0.142 0.000 0.918 41 K CB 1.070 33.623 32.500 0.088 0.000 1.055 41 K HN 0.295 nan 8.250 nan 0.000 0.477 42 P HA -0.214 nan 4.420 nan 0.000 0.215 42 P C -0.296 177.101 177.300 0.163 0.000 1.157 42 P CA 0.946 64.110 63.100 0.107 0.000 0.874 42 P CB 0.101 31.832 31.700 0.052 0.000 0.790 43 V N -4.984 114.998 119.914 0.113 0.000 2.971 43 V HA 0.782 4.890 4.120 -0.020 0.000 0.309 43 V C -1.296 174.783 176.094 -0.025 0.000 1.130 43 V CA -1.113 61.235 62.300 0.080 0.000 0.964 43 V CB 2.249 34.099 31.823 0.046 0.000 1.029 43 V HN -0.053 nan 8.190 nan 0.000 0.427 44 N N 0.575 119.210 118.700 -0.108 0.000 2.504 44 N HA 0.701 5.429 4.740 -0.020 0.000 0.268 44 N C -1.316 173.958 175.510 -0.393 0.000 1.184 44 N CA -0.123 52.745 53.050 -0.304 0.000 0.875 44 N CB 2.739 40.972 38.487 -0.424 0.000 1.630 44 N HN 0.975 nan 8.380 nan 0.000 0.486 45 T N 2.194 116.396 114.554 -0.586 0.000 2.807 45 T HA 0.546 4.884 4.350 -0.020 0.000 0.279 45 T C -1.132 173.131 174.700 -0.729 0.000 0.993 45 T CA -0.180 61.577 62.100 -0.571 0.000 0.970 45 T CB 0.249 68.675 68.868 -0.735 0.000 0.950 45 T HN 0.255 nan 8.240 nan 0.000 0.441 46 F N 1.670 121.467 119.950 -0.254 0.000 2.469 46 F HA 0.588 5.107 4.527 -0.013 0.000 0.332 46 F C 0.023 175.594 175.800 -0.381 0.000 1.103 46 F CA -1.000 56.838 58.000 -0.270 0.000 0.979 46 F CB 1.516 40.438 39.000 -0.129 0.000 1.137 46 F HN 0.178 nan 8.300 nan 0.000 0.463 47 V N 3.344 123.164 119.914 -0.157 0.000 2.398 47 V HA 0.241 4.349 4.120 -0.020 0.000 0.286 47 V C -0.138 175.816 176.094 -0.233 0.000 1.026 47 V CA -0.822 61.391 62.300 -0.145 0.000 0.868 47 V CB 1.069 32.906 31.823 0.023 0.000 0.982 47 V HN 0.645 nan 8.190 nan 0.000 0.443 48 H N 4.057 123.167 119.070 0.067 0.000 2.483 48 H HA 0.485 5.030 4.556 -0.019 0.000 0.224 48 H C -0.265 175.080 175.328 0.028 0.000 1.690 48 H CA -0.197 55.872 56.048 0.034 0.000 1.217 48 H CB 0.358 30.113 29.762 -0.012 0.000 1.619 48 H HN 0.635 nan 8.280 nan 0.000 0.528 49 E N 0.708 120.964 120.200 0.094 0.000 2.416 49 E HA 0.188 4.526 4.350 -0.020 0.000 0.273 49 E C -0.054 176.578 176.600 0.055 0.000 0.935 49 E CA -0.779 55.663 56.400 0.071 0.000 0.784 49 E CB 2.166 31.902 29.700 0.060 0.000 1.301 49 E HN 0.353 nan 8.360 nan 0.000 0.454 50 S N 0.354 116.080 115.700 0.044 0.000 2.573 50 S HA -0.001 4.457 4.470 -0.020 0.000 0.277 50 S C 1.191 175.809 174.600 0.030 0.000 1.346 50 S CA -0.480 57.741 58.200 0.035 0.000 1.034 50 S CB 0.509 63.726 63.200 0.028 0.000 0.879 50 S HN 0.531 nan 8.310 nan 0.000 0.528 51 L N 3.222 124.460 121.223 0.025 0.000 2.012 51 L HA 0.024 4.352 4.340 -0.020 0.000 0.210 51 L C 2.638 179.515 176.870 0.012 0.000 1.073 51 L CA 2.541 57.392 54.840 0.019 0.000 0.748 51 L CB -1.703 40.365 42.059 0.014 0.000 0.891 51 L HN 0.970 nan 8.230 nan 0.000 0.431 52 A N -1.057 121.771 122.820 0.012 0.000 1.972 52 A HA -0.205 4.103 4.320 -0.020 0.000 0.219 52 A C 1.946 179.536 177.584 0.010 0.000 1.169 52 A CA 1.805 53.847 52.037 0.008 0.000 0.635 52 A CB -0.754 18.253 19.000 0.010 0.000 0.810 52 A HN 0.543 nan 8.150 nan 0.000 0.446 53 D N -0.477 119.934 120.400 0.017 0.000 2.178 53 D HA -0.061 4.567 4.640 -0.020 0.000 0.202 53 D C 1.997 178.307 176.300 0.016 0.000 0.974 53 D CA 1.171 55.184 54.000 0.021 0.000 0.841 53 D CB -0.233 40.585 40.800 0.030 0.000 0.953 53 D HN 0.241 nan 8.370 nan 0.000 0.478 54 V N 0.748 120.672 119.914 0.017 0.000 2.379 54 V HA -0.198 3.910 4.120 -0.020 0.000 0.245 54 V C 2.342 178.428 176.094 -0.012 0.000 1.044 54 V CA 1.375 63.684 62.300 0.015 0.000 1.036 54 V CB -0.462 31.381 31.823 0.032 0.000 0.664 54 V HN 0.165 nan 8.190 nan 0.000 0.453 55 Q N 0.058 119.847 119.800 -0.017 0.000 2.226 55 Q HA -0.138 4.190 4.340 -0.020 0.000 0.204 55 Q C 2.328 178.297 176.000 -0.051 0.000 0.975 55 Q CA 1.525 57.305 55.803 -0.040 0.000 0.866 55 Q CB -0.403 28.318 28.738 -0.028 0.000 0.915 55 Q HN 0.670 nan 8.270 nan 0.000 0.440 56 A N 0.374 123.176 122.820 -0.031 0.000 2.070 56 A HA -0.115 4.193 4.320 -0.020 0.000 0.220 56 A C 2.203 179.745 177.584 -0.069 0.000 1.159 56 A CA 0.966 52.984 52.037 -0.032 0.000 0.656 56 A CB -0.426 18.574 19.000 -0.001 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -1.062 118.805 119.914 -0.079 0.000 2.720 57 V HA -0.281 3.827 4.120 -0.020 0.000 0.256 57 V C 2.236 178.223 176.094 -0.178 0.000 1.082 57 V CA 1.672 63.907 62.300 -0.108 0.000 1.101 57 V CB -1.143 30.640 31.823 -0.067 0.000 0.693 57 V HN 0.704 nan 8.190 nan 0.000 0.479 58 c N 0.901 119.352 118.600 -0.248 0.000 2.485 58 c HA -0.013 4.545 4.570 -0.020 0.000 0.283 58 c C 2.224 175.922 174.090 -0.654 0.000 1.478 58 c CA 1.074 57.091 56.329 -0.520 0.000 1.741 58 c CB -1.653 40.636 42.510 -0.369 0.000 1.675 58 c HN 0.730 nan 8.230 nan 0.000 0.573 59 S N -1.765 113.743 115.700 -0.321 0.000 2.855 59 S HA 0.243 4.701 4.470 -0.020 0.000 0.249 59 S C 0.190 174.752 174.600 -0.064 0.000 1.033 59 S CA -0.452 57.642 58.200 -0.177 0.000 1.038 59 S CB 0.010 63.168 63.200 -0.070 0.000 0.960 59 S HN 0.674 nan 8.310 nan 0.000 0.548 60 Q N 1.170 120.906 119.800 -0.106 0.000 3.028 60 Q HA 0.419 4.747 4.340 -0.020 0.000 0.204 60 Q C -0.452 175.515 176.000 -0.056 0.000 1.155 60 Q CA -0.812 54.812 55.803 -0.298 0.000 0.447 60 Q CB 0.079 28.395 28.738 -0.703 0.000 5.412 60 Q HN 0.138 nan 8.270 nan 0.000 0.322 61 K N 2.401 122.679 120.400 -0.203 0.000 2.363 61 K HA 0.026 4.334 4.320 -0.020 0.000 0.289 61 K C -0.568 176.018 176.600 -0.024 0.000 1.063 61 K CA 0.260 56.547 56.287 0.000 0.000 0.967 61 K CB -0.270 32.231 32.500 0.003 0.000 0.987 61 K HN 0.396 nan 8.250 nan 0.000 0.473 62 N N 3.756 122.408 118.700 -0.080 0.000 2.497 62 N HA 0.210 4.938 4.740 -0.020 0.000 0.271 62 N C -0.701 174.632 175.510 -0.295 0.000 1.142 62 N CA -0.268 52.516 53.050 -0.445 0.000 0.965 62 N CB 0.577 38.868 38.487 -0.327 0.000 1.077 62 N HN 0.348 nan 8.380 nan 0.000 0.462 63 V N 0.045 119.745 119.914 -0.355 0.000 3.181 63 V HA 0.824 4.931 4.120 -0.020 0.000 0.308 63 V C -0.331 175.647 176.094 -0.193 0.000 1.214 63 V CA -1.196 60.982 62.300 -0.204 0.000 1.053 63 V CB 0.937 32.670 31.823 -0.149 0.000 1.069 63 V HN 0.718 nan 8.190 nan 0.000 0.441 64 A N 0.440 123.185 122.820 -0.124 0.000 2.340 64 A HA 0.666 4.974 4.320 -0.020 0.000 0.268 64 A C 0.330 177.862 177.584 -0.086 0.000 1.100 64 A CA -0.172 51.808 52.037 -0.095 0.000 0.803 64 A CB 0.130 19.090 19.000 -0.066 0.000 1.043 64 A HN 1.207 nan 8.150 nan 0.000 0.488 65 c N 1.026 119.584 118.600 -0.070 0.000 2.500 65 c HA 0.263 4.821 4.570 -0.020 0.000 0.367 65 c C 1.982 176.043 174.090 -0.047 0.000 1.283 65 c CA -0.624 55.670 56.329 -0.059 0.000 2.456 65 c CB 0.525 43.008 42.510 -0.044 0.000 2.457 65 c HN 1.023 nan 8.230 nan 0.000 0.632 66 K N 1.598 121.972 120.400 -0.043 0.000 2.160 66 K HA -0.178 4.130 4.320 -0.020 0.000 0.206 66 K C 1.367 177.948 176.600 -0.032 0.000 1.047 66 K CA 1.876 58.142 56.287 -0.034 0.000 0.930 66 K CB -0.250 32.233 32.500 -0.029 0.000 0.720 66 K HN 0.755 nan 8.250 nan 0.000 0.450 67 N N -0.221 118.458 118.700 -0.035 0.000 2.461 67 N HA -0.025 4.703 4.740 -0.020 0.000 0.188 67 N C 1.087 176.581 175.510 -0.026 0.000 1.134 67 N CA 1.091 54.123 53.050 -0.031 0.000 0.878 67 N CB 0.499 38.964 38.487 -0.036 0.000 0.972 67 N HN 0.283 nan 8.380 nan 0.000 0.456 68 G N -1.174 107.608 108.800 -0.029 0.000 2.234 68 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.235 68 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.235 68 G C -0.067 174.817 174.900 -0.026 0.000 0.997 68 G CA -0.024 45.060 45.100 -0.027 0.000 0.623 68 G HN 0.391 nan 8.290 nan 0.000 0.514 69 Q N 0.712 120.498 119.800 -0.023 0.000 2.454 69 Q HA 0.406 4.734 4.340 -0.020 0.000 0.247 69 Q C 1.378 177.360 176.000 -0.029 0.000 1.028 69 Q CA 1.227 57.021 55.803 -0.015 0.000 0.910 69 Q CB 0.814 29.552 28.738 -0.001 0.000 1.276 69 Q HN 0.614 nan 8.270 nan 0.000 0.489 70 T N -1.911 112.629 114.554 -0.024 0.000 3.248 70 T HA 0.087 4.425 4.350 -0.020 0.000 0.271 70 T C 0.476 175.137 174.700 -0.064 0.000 1.005 70 T CA -0.486 61.579 62.100 -0.058 0.000 0.902 70 T CB -0.243 68.596 68.868 -0.049 0.000 1.102 70 T HN 0.512 nan 8.240 nan 0.000 0.548 71 N N 0.309 119.007 118.700 -0.002 0.000 2.320 71 N HA 0.136 4.864 4.740 -0.020 0.000 0.237 71 N C -0.402 175.146 175.510 0.063 0.000 1.129 71 N CA -0.447 52.671 53.050 0.114 0.000 0.854 71 N CB -0.639 37.970 38.487 0.203 0.000 1.083 71 N HN 0.296 nan 8.380 nan 0.000 0.504 72 c N 0.584 119.084 118.600 -0.166 0.000 2.365 72 c HA 0.594 5.152 4.570 -0.020 0.000 0.349 72 c C -0.715 173.085 174.090 -0.484 0.000 1.191 72 c CA -0.358 55.880 56.329 -0.151 0.000 2.114 72 c CB -0.232 42.206 42.510 -0.120 0.000 2.367 72 c HN 0.405 nan 8.230 nan 0.000 0.530 73 Y N 0.666 120.924 120.300 -0.070 0.000 2.457 73 Y HA 0.479 5.016 4.550 -0.021 0.000 0.343 73 Y C -0.078 175.750 175.900 -0.119 0.000 0.994 73 Y CA -0.475 57.574 58.100 -0.084 0.000 1.031 73 Y CB 1.210 39.624 38.460 -0.076 0.000 1.246 73 Y HN 0.616 nan 8.280 nan 0.000 0.449 74 Q N 2.004 121.794 119.800 -0.017 0.000 2.293 74 Q HA 0.530 4.858 4.340 -0.020 0.000 0.261 74 Q C -0.620 175.341 176.000 -0.065 0.000 0.960 74 Q CA -0.882 54.892 55.803 -0.048 0.000 0.882 74 Q CB 1.311 30.008 28.738 -0.069 0.000 1.275 74 Q HN 0.796 nan 8.270 nan 0.000 0.445 75 S N 3.096 118.793 115.700 -0.005 0.000 2.549 75 S HA 0.045 4.503 4.470 -0.020 0.000 0.283 75 S C 0.456 175.148 174.600 0.153 0.000 1.320 75 S CA -0.369 57.836 58.200 0.008 0.000 1.058 75 S CB 0.347 63.582 63.200 0.058 0.000 0.882 75 S HN 0.662 nan 8.310 nan 0.000 0.498 76 Y N 2.302 122.691 120.300 0.147 0.000 2.181 76 Y HA 0.035 4.574 4.550 -0.018 0.000 0.288 76 Y C 1.977 178.015 175.900 0.229 0.000 1.146 76 Y CA 1.064 59.251 58.100 0.146 0.000 1.164 76 Y CB -0.690 37.823 38.460 0.090 0.000 0.982 76 Y HN 0.749 nan 8.280 nan 0.000 0.515 77 S N -0.875 115.007 115.700 0.305 0.000 2.718 77 S HA 0.450 4.908 4.470 -0.020 0.000 0.300 77 S C -0.048 174.465 174.600 -0.145 0.000 1.117 77 S CA -0.543 57.727 58.200 0.116 0.000 1.002 77 S CB 0.694 63.945 63.200 0.086 0.000 1.092 77 S HN 0.280 nan 8.310 nan 0.000 0.542 78 T N 1.135 115.489 114.554 -0.332 0.000 2.904 78 T HA 0.604 4.942 4.350 -0.020 0.000 0.290 78 T C -0.111 174.515 174.700 -0.123 0.000 1.018 78 T CA -0.519 61.351 62.100 -0.384 0.000 1.075 78 T CB 0.298 68.970 68.868 -0.327 0.000 0.986 78 T HN 0.579 nan 8.240 nan 0.000 0.523 79 M N 1.502 121.065 119.600 -0.061 0.000 2.572 79 M HA 0.382 4.850 4.480 -0.020 0.000 0.299 79 M C 0.111 176.437 176.300 0.042 0.000 1.205 79 M CA -0.909 54.398 55.300 0.012 0.000 0.876 79 M CB 2.619 35.246 32.600 0.044 0.000 1.728 79 M HN 0.731 nan 8.290 nan 0.000 0.458 80 S N 3.029 118.771 115.700 0.069 0.000 2.465 80 S HA 0.516 4.973 4.470 -0.020 0.000 0.280 80 S C -0.658 174.049 174.600 0.177 0.000 1.232 80 S CA -0.506 57.761 58.200 0.111 0.000 1.066 80 S CB -0.448 62.821 63.200 0.115 0.000 0.929 80 S HN 0.533 nan 8.310 nan 0.000 0.494 81 I N 2.012 122.684 120.570 0.169 0.000 2.969 81 I HA 0.717 4.875 4.170 -0.020 0.000 0.307 81 I C -0.875 175.348 176.117 0.177 0.000 1.149 81 I CA -0.691 60.695 61.300 0.143 0.000 1.008 81 I CB 2.559 40.619 38.000 0.101 0.000 1.232 81 I HN 0.319 nan 8.210 nan 0.000 0.435 82 T N 2.384 117.038 114.554 0.167 0.000 2.840 82 T HA 0.390 4.728 4.350 -0.020 0.000 0.287 82 T C -1.172 173.630 174.700 0.170 0.000 0.991 82 T CA -0.325 61.898 62.100 0.204 0.000 0.964 82 T CB 0.996 70.047 68.868 0.304 0.000 0.954 82 T HN 0.625 nan 8.240 nan 0.000 0.438 83 D N 1.659 122.132 120.400 0.122 0.000 2.225 83 D HA 0.453 5.081 4.640 -0.020 0.000 0.248 83 D C -0.524 175.853 176.300 0.129 0.000 1.096 83 D CA -0.148 53.902 54.000 0.084 0.000 0.863 83 D CB 0.661 41.504 40.800 0.071 0.000 1.156 83 D HN 0.446 nan 8.370 nan 0.000 0.450 84 c N 2.919 121.581 118.600 0.104 0.000 2.301 84 c HA 0.596 5.154 4.570 -0.020 0.000 0.323 84 c C -0.002 174.220 174.090 0.220 0.000 1.265 84 c CA -0.775 55.646 56.329 0.153 0.000 1.503 84 c CB -0.122 42.402 42.510 0.024 0.000 2.195 84 c HN 0.600 nan 8.230 nan 0.000 0.477 85 R N 2.276 122.961 120.500 0.308 0.000 2.575 85 R HA 0.330 4.658 4.340 -0.020 0.000 0.293 85 R C -0.451 175.961 176.300 0.187 0.000 0.983 85 R CA -0.348 55.902 56.100 0.250 0.000 0.887 85 R CB 1.077 31.452 30.300 0.125 0.000 1.184 85 R HN 0.817 nan 8.270 nan 0.000 0.445 86 E N 1.981 122.195 120.200 0.023 0.000 2.452 86 E HA -0.024 4.314 4.350 -0.020 0.000 0.261 86 E C -0.032 176.484 176.600 -0.140 0.000 0.987 86 E CA 0.488 56.711 56.400 -0.295 0.000 0.926 86 E CB 0.823 30.370 29.700 -0.255 0.000 0.934 86 E HN 0.639 nan 8.360 nan 0.000 0.452 87 T N 0.010 114.467 114.554 -0.163 0.000 2.754 87 T HA 0.197 4.535 4.350 -0.020 0.000 0.286 87 T C 1.244 175.902 174.700 -0.071 0.000 0.997 87 T CA -0.386 61.667 62.100 -0.078 0.000 0.982 87 T CB 1.292 70.122 68.868 -0.064 0.000 1.027 87 T HN 0.484 nan 8.240 nan 0.000 0.529 88 G N -0.352 108.424 108.800 -0.041 0.000 2.744 88 G HA2 0.038 3.986 3.960 -0.020 0.000 0.211 88 G HA3 0.038 3.986 3.960 -0.020 0.000 0.211 88 G C 1.284 176.164 174.900 -0.033 0.000 1.143 88 G CA 0.406 45.487 45.100 -0.032 0.000 0.788 88 G HN 0.882 nan 8.290 nan 0.000 0.534 89 S N -0.916 114.759 115.700 -0.042 0.000 2.539 89 S HA 0.305 4.763 4.470 -0.020 0.000 0.221 89 S C 0.983 175.553 174.600 -0.050 0.000 0.987 89 S CA 0.027 58.205 58.200 -0.037 0.000 0.929 89 S CB 0.390 63.571 63.200 -0.030 0.000 0.832 89 S HN 0.135 nan 8.310 nan 0.000 0.492 90 S N 2.010 117.663 115.700 -0.079 0.000 2.533 90 S HA 0.407 4.865 4.470 -0.020 0.000 0.282 90 S C -0.465 174.101 174.600 -0.056 0.000 1.304 90 S CA -0.244 57.895 58.200 -0.101 0.000 1.063 90 S CB 0.300 63.380 63.200 -0.201 0.000 0.881 90 S HN 0.572 nan 8.310 nan 0.000 0.493 91 K N 3.851 124.232 120.400 -0.033 0.000 2.550 91 K HA 0.202 4.510 4.320 -0.020 0.000 0.252 91 K C -1.542 175.083 176.600 0.040 0.000 0.943 91 K CA -0.771 55.526 56.287 0.015 0.000 0.806 91 K CB 0.908 33.415 32.500 0.011 0.000 1.289 91 K HN 0.676 nan 8.250 nan 0.000 0.435 92 Y N 5.570 125.861 120.300 -0.015 0.000 2.805 92 Y HA 0.017 4.556 4.550 -0.018 0.000 0.337 92 Y C -1.434 174.465 175.900 -0.002 0.000 1.252 92 Y CA -0.485 57.614 58.100 -0.002 0.000 1.515 92 Y CB 0.878 39.341 38.460 0.004 0.000 1.305 92 Y HN 0.542 nan 8.280 nan 0.000 0.600 93 P HA -0.009 nan 4.420 nan 0.000 0.249 93 P C -0.805 176.229 177.300 -0.443 0.000 1.229 93 P CA 0.571 63.018 63.100 -1.089 0.000 0.788 93 P CB 0.346 31.490 31.700 -0.926 0.000 1.072 94 N N 0.784 119.353 118.700 -0.219 0.000 3.229 94 N HA 0.102 4.830 4.740 -0.020 0.000 0.275 94 N C -0.020 175.450 175.510 -0.067 0.000 1.225 94 N CA -0.143 52.839 53.050 -0.115 0.000 1.119 94 N CB -0.206 38.230 38.487 -0.084 0.000 1.392 94 N HN 0.123 nan 8.380 nan 0.000 0.520 95 c N 1.009 119.590 118.600 -0.032 0.000 2.676 95 c HA 0.562 5.120 4.570 -0.020 0.000 0.416 95 c C 1.119 175.168 174.090 -0.069 0.000 1.299 95 c CA -0.681 55.629 56.329 -0.032 0.000 2.048 95 c CB -0.469 42.122 42.510 0.135 0.000 2.713 95 c HN 0.617 nan 8.230 nan 0.000 0.624 96 A N 2.231 124.888 122.820 -0.273 0.000 2.455 96 A HA 0.789 5.097 4.320 -0.020 0.000 0.300 96 A C -1.491 175.831 177.584 -0.437 0.000 1.040 96 A CA -0.387 51.540 52.037 -0.182 0.000 0.697 96 A CB 0.750 19.687 19.000 -0.104 0.000 1.265 96 A HN 0.781 nan 8.150 nan 0.000 0.407 97 Y N 0.606 120.926 120.300 0.033 0.000 2.536 97 Y HA 0.590 5.125 4.550 -0.024 0.000 0.347 97 Y C 0.278 176.209 175.900 0.050 0.000 1.000 97 Y CA -0.631 57.497 58.100 0.046 0.000 1.051 97 Y CB 2.253 40.751 38.460 0.062 0.000 1.259 97 Y HN 0.693 nan 8.280 nan 0.000 0.468 98 K N 1.164 121.685 120.400 0.201 0.000 2.185 98 K HA 0.497 4.804 4.320 -0.020 0.000 0.269 98 K C -1.129 175.577 176.600 0.177 0.000 0.987 98 K CA -0.370 56.002 56.287 0.142 0.000 0.865 98 K CB 0.887 33.442 32.500 0.091 0.000 1.090 98 K HN 0.714 nan 8.250 nan 0.000 0.450 99 T N 2.940 117.585 114.554 0.151 0.000 2.767 99 T HA 0.272 4.609 4.350 -0.020 0.000 0.284 99 T C -0.903 173.861 174.700 0.108 0.000 0.973 99 T CA -0.419 61.775 62.100 0.155 0.000 0.996 99 T CB 1.344 70.311 68.868 0.164 0.000 0.927 99 T HN 0.526 nan 8.240 nan 0.000 0.456 100 T N 3.536 118.153 114.554 0.105 0.000 2.890 100 T HA 0.376 4.714 4.350 -0.020 0.000 0.295 100 T C -0.474 174.267 174.700 0.068 0.000 0.993 100 T CA -0.744 61.400 62.100 0.074 0.000 0.979 100 T CB 1.652 70.563 68.868 0.071 0.000 0.967 100 T HN 0.463 nan 8.240 nan 0.000 0.441 101 Q N 2.402 122.226 119.800 0.040 0.000 2.243 101 Q HA 0.754 5.082 4.340 -0.020 0.000 0.252 101 Q C -0.904 175.116 176.000 0.034 0.000 0.909 101 Q CA -0.285 55.535 55.803 0.028 0.000 0.922 101 Q CB 0.987 29.710 28.738 -0.024 0.000 1.215 101 Q HN 0.908 nan 8.270 nan 0.000 0.427 102 A N 3.882 126.731 122.820 0.048 0.000 2.599 102 A HA 0.649 4.956 4.320 -0.020 0.000 0.290 102 A C -1.564 176.048 177.584 0.047 0.000 1.101 102 A CA -0.919 51.145 52.037 0.045 0.000 0.674 102 A CB 1.506 20.539 19.000 0.055 0.000 1.277 102 A HN 0.789 nan 8.150 nan 0.000 0.419 103 N N 1.229 119.946 118.700 0.030 0.000 2.442 103 N HA 0.486 5.214 4.740 -0.020 0.000 0.274 103 N C -1.361 174.145 175.510 -0.007 0.000 1.002 103 N CA -0.351 52.706 53.050 0.012 0.000 0.910 103 N CB 1.843 40.326 38.487 -0.006 0.000 1.244 103 N HN 0.740 nan 8.380 nan 0.000 0.492 104 K N 0.745 121.137 120.400 -0.015 0.000 2.579 104 K HA 0.356 4.663 4.320 -0.020 0.000 0.284 104 K C -1.061 175.498 176.600 -0.068 0.000 0.990 104 K CA -0.813 55.456 56.287 -0.029 0.000 0.880 104 K CB 1.604 34.144 32.500 0.067 0.000 1.488 104 K HN 0.317 nan 8.250 nan 0.000 0.425 105 H N 1.368 120.464 119.070 0.043 0.000 2.764 105 H HA 0.231 4.774 4.556 -0.021 0.000 0.341 105 H C 0.171 175.493 175.328 -0.010 0.000 1.072 105 H CA 0.052 56.112 56.048 0.021 0.000 1.444 105 H CB 0.856 30.625 29.762 0.012 0.000 1.458 105 H HN 0.531 nan 8.280 nan 0.000 0.572 106 I N 0.459 121.060 120.570 0.053 0.000 2.525 106 I HA 0.494 4.652 4.170 -0.020 0.000 0.301 106 I C -0.646 175.350 176.117 -0.201 0.000 0.992 106 I CA -0.958 60.266 61.300 -0.126 0.000 1.162 106 I CB 1.421 39.359 38.000 -0.104 0.000 1.332 106 I HN 0.263 nan 8.210 nan 0.000 0.458 107 I N 6.317 126.658 120.570 -0.381 0.000 2.418 107 I HA 0.489 4.647 4.170 -0.020 0.000 0.287 107 I C -0.316 175.584 176.117 -0.361 0.000 1.008 107 I CA -0.705 60.436 61.300 -0.266 0.000 1.104 107 I CB 1.927 39.815 38.000 -0.187 0.000 1.264 107 I HN 0.570 nan 8.210 nan 0.000 0.438 108 V N 2.708 122.508 119.914 -0.190 0.000 2.914 108 V HA 0.967 5.075 4.120 -0.020 0.000 0.314 108 V C -0.120 175.969 176.094 -0.009 0.000 1.084 108 V CA -0.841 61.383 62.300 -0.125 0.000 0.963 108 V CB 1.701 33.469 31.823 -0.091 0.000 1.025 108 V HN 0.746 nan 8.190 nan 0.000 0.432 109 A N 2.213 125.041 122.820 0.014 0.000 2.290 109 A HA 0.775 5.083 4.320 -0.020 0.000 0.310 109 A C -0.101 177.461 177.584 -0.036 0.000 1.202 109 A CA -0.338 51.725 52.037 0.043 0.000 0.837 109 A CB 0.443 19.496 19.000 0.089 0.000 1.139 109 A HN 1.156 nan 8.150 nan 0.000 0.509 110 c N 1.444 119.977 118.600 -0.111 0.000 2.529 110 c HA 0.889 5.446 4.570 -0.020 0.000 0.329 110 c C 0.136 173.911 174.090 -0.525 0.000 1.194 110 c CA -0.463 55.580 56.329 -0.476 0.000 1.779 110 c CB 0.957 42.881 42.510 -0.978 0.000 2.322 110 c HN 0.982 nan 8.230 nan 0.000 0.500 111 E N -0.177 119.736 120.200 -0.479 0.000 2.429 111 E HA 0.577 4.915 4.350 -0.020 0.000 0.280 111 E C -0.264 176.321 176.600 -0.025 0.000 1.068 111 E CA -0.243 56.083 56.400 -0.124 0.000 0.837 111 E CB 2.037 31.726 29.700 -0.018 0.000 1.357 111 E HN 1.325 nan 8.360 nan 0.000 0.455 112 G N 1.323 110.194 108.800 0.118 0.000 2.760 112 G HA2 -0.177 3.771 3.960 -0.020 0.000 0.246 112 G HA3 -0.177 3.771 3.960 -0.020 0.000 0.246 112 G C -0.926 174.063 174.900 0.148 0.000 1.359 112 G CA -0.133 45.026 45.100 0.097 0.000 0.861 112 G HN 0.613 nan 8.290 nan 0.000 0.541 113 N N 0.922 119.671 118.700 0.082 0.000 2.549 113 N HA 0.614 5.342 4.740 -0.020 0.000 0.281 113 N C -1.489 174.044 175.510 0.039 0.000 1.084 113 N CA -0.761 52.329 53.050 0.068 0.000 0.862 113 N CB 1.380 39.894 38.487 0.044 0.000 1.333 113 N HN 0.743 nan 8.380 nan 0.000 0.523 114 P HA 0.071 nan 4.420 nan 0.000 0.269 114 P C -0.935 176.423 177.300 0.097 0.000 1.215 114 P CA -0.109 63.026 63.100 0.057 0.000 0.780 114 P CB 0.476 32.194 31.700 0.030 0.000 0.898 115 Y N 2.492 122.763 120.300 -0.049 0.000 2.674 115 Y HA 0.262 4.801 4.550 -0.019 0.000 0.354 115 Y C 0.331 176.183 175.900 -0.081 0.000 1.089 115 Y CA -0.270 57.791 58.100 -0.065 0.000 1.444 115 Y CB -0.487 37.918 38.460 -0.093 0.000 1.187 115 Y HN 0.205 nan 8.280 nan 0.000 0.523 116 V N 4.196 123.992 119.914 -0.197 0.000 3.074 116 V HA 0.744 4.852 4.120 -0.020 0.000 0.314 116 V C -2.850 173.097 176.094 -0.245 0.000 1.117 116 V CA -3.377 58.813 62.300 -0.183 0.000 1.014 116 V CB 1.944 33.710 31.823 -0.094 0.000 1.057 116 V HN 0.429 nan 8.190 nan 0.000 0.438 117 P HA 0.308 nan 4.420 nan 0.000 0.271 117 P C 0.451 177.663 177.300 -0.147 0.000 1.216 117 P CA 0.188 63.199 63.100 -0.147 0.000 0.771 117 P CB 1.079 32.733 31.700 -0.075 0.000 0.864 118 V N -0.836 118.973 119.914 -0.176 0.000 3.497 118 V HA 0.373 4.481 4.120 -0.020 0.000 0.272 118 V C 0.112 175.877 176.094 -0.548 0.000 1.474 118 V CA 0.559 62.669 62.300 -0.316 0.000 1.025 118 V CB -0.420 31.212 31.823 -0.319 0.000 0.820 118 V HN 0.457 nan 8.190 nan 0.000 0.437 119 H N -0.431 118.640 119.070 0.003 0.000 3.046 119 H HA 0.494 5.050 4.556 0.001 0.000 0.363 119 H C -1.993 173.382 175.328 0.078 0.000 1.203 119 H CA -0.817 55.254 56.048 0.039 0.000 1.169 119 H CB 2.365 32.137 29.762 0.016 0.000 1.851 119 H HN 0.231 nan 8.280 nan 0.000 0.546 120 F N 1.853 121.858 119.950 0.092 0.000 2.361 120 F HA 0.120 4.630 4.527 -0.028 0.000 0.364 120 F C 1.021 176.840 175.800 0.031 0.000 1.120 120 F CA -0.248 57.770 58.000 0.030 0.000 1.102 120 F CB 0.655 39.649 39.000 -0.011 0.000 1.183 120 F HN 0.567 nan 8.300 nan 0.000 0.476 121 D N 3.468 123.788 120.400 -0.133 0.000 2.183 121 D HA 0.333 4.961 4.640 -0.020 0.000 0.205 121 D C 0.070 176.329 176.300 -0.068 0.000 0.962 121 D CA 1.245 55.202 54.000 -0.072 0.000 0.849 121 D CB 0.422 41.167 40.800 -0.091 0.000 0.978 121 D HN 0.607 nan 8.370 nan 0.000 0.488 122 A N -1.620 121.069 122.820 -0.219 0.000 2.410 122 A HA 0.619 4.927 4.320 -0.020 0.000 0.300 122 A C -1.452 176.040 177.584 -0.154 0.000 1.077 122 A CA -0.657 51.336 52.037 -0.074 0.000 0.610 122 A CB 0.825 19.802 19.000 -0.038 0.000 1.371 122 A HN -0.075 nan 8.150 nan 0.000 0.510 123 S N -0.825 114.900 115.700 0.040 0.000 2.575 123 S HA 0.665 5.123 4.470 -0.020 0.000 0.278 123 S C -0.651 174.002 174.600 0.087 0.000 1.139 123 S CA -0.438 57.814 58.200 0.088 0.000 0.954 123 S CB 1.599 64.938 63.200 0.232 0.000 1.054 123 S HN 1.079 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 124 V CA 0.000 62.374 62.300 0.123 0.000 1.235 124 V CB 0.000 31.883 31.823 0.100 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556