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 1rbc_1_A 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 0.000 174.612 174.600 0.019 0.000 1.055 21 S CA 0.000 58.223 58.200 0.039 0.000 1.107 21 S CB 0.000 63.204 63.200 0.007 0.000 0.593 22 S N 0.806 116.522 115.700 0.028 0.000 2.694 22 S HA 0.556 5.013 4.470 -0.022 0.000 0.273 22 S C -1.081 173.531 174.600 0.020 0.000 1.180 22 S CA -0.962 57.249 58.200 0.018 0.000 0.864 22 S CB 1.270 64.482 63.200 0.021 0.000 1.198 22 S HN 0.519 nan 8.310 nan 0.000 0.499 23 S N 3.160 118.871 115.700 0.018 0.000 2.399 23 S HA 0.668 5.125 4.470 -0.022 0.000 0.301 23 S C -0.372 174.249 174.600 0.036 0.000 1.093 23 S CA -0.621 57.590 58.200 0.019 0.000 1.077 23 S CB -0.513 62.695 63.200 0.013 0.000 0.980 23 S HN 0.639 nan 8.310 nan 0.000 0.494 24 N N 1.323 120.051 118.700 0.047 0.000 3.049 24 N HA 0.018 4.745 4.740 -0.022 0.000 0.244 24 N C -0.178 175.384 175.510 0.087 0.000 1.203 24 N CA -0.855 52.243 53.050 0.080 0.000 0.945 24 N CB -0.031 38.513 38.487 0.095 0.000 1.616 24 N HN 0.249 nan 8.380 nan 0.000 0.505 25 Y N 1.667 121.962 120.300 -0.008 0.000 2.114 25 Y HA -0.226 4.310 4.550 -0.023 0.000 0.282 25 Y C 2.013 177.882 175.900 -0.052 0.000 1.165 25 Y CA 2.350 60.424 58.100 -0.044 0.000 1.148 25 Y CB -0.380 38.053 38.460 -0.046 0.000 0.972 25 Y HN 0.670 nan 8.280 nan 0.000 0.504 26 c N 0.858 119.505 118.600 0.079 0.000 2.432 26 c HA -0.200 4.357 4.570 -0.022 0.000 0.277 26 c C 2.581 176.583 174.090 -0.147 0.000 1.249 26 c CA 1.506 57.810 56.329 -0.041 0.000 1.725 26 c CB -1.486 41.094 42.510 0.116 0.000 2.028 26 c HN 0.654 nan 8.230 nan 0.000 0.477 27 N N 0.167 118.879 118.700 0.019 0.000 2.120 27 N HA -0.181 4.546 4.740 -0.022 0.000 0.188 27 N C 1.855 177.335 175.510 -0.050 0.000 1.024 27 N CA 1.265 54.355 53.050 0.067 0.000 0.852 27 N CB -0.250 38.307 38.487 0.118 0.000 1.003 27 N HN 0.691 nan 8.380 nan 0.000 0.424 28 Q N 0.175 119.907 119.800 -0.114 0.000 2.016 28 Q HA -0.025 4.302 4.340 -0.022 0.000 0.200 28 Q C 2.111 177.963 176.000 -0.247 0.000 0.978 28 Q CA 1.079 56.788 55.803 -0.157 0.000 0.833 28 Q CB -0.003 28.636 28.738 -0.166 0.000 0.895 28 Q HN 0.327 nan 8.270 nan 0.000 0.427 29 M N -0.228 119.095 119.600 -0.461 0.000 2.254 29 M HA -0.063 4.404 4.480 -0.022 0.000 0.265 29 M C 2.046 178.216 176.300 -0.215 0.000 1.066 29 M CA 1.118 56.094 55.300 -0.541 0.000 1.123 29 M CB -0.464 31.389 32.600 -1.244 0.000 1.388 29 M HN 0.316 nan 8.290 nan 0.000 0.425 30 M N -0.460 119.052 119.600 -0.147 0.000 2.213 30 M HA -0.169 4.298 4.480 -0.022 0.000 0.263 30 M C 2.020 178.297 176.300 -0.039 0.000 1.062 30 M CA 1.452 56.711 55.300 -0.067 0.000 1.105 30 M CB -1.117 31.305 32.600 -0.297 0.000 1.385 30 M HN 0.094 nan 8.290 nan 0.000 0.417 31 K N 0.846 121.216 120.400 -0.051 0.000 1.991 31 K HA -0.052 4.255 4.320 -0.022 0.000 0.207 31 K C 2.100 178.686 176.600 -0.023 0.000 1.045 31 K CA 1.853 58.131 56.287 -0.015 0.000 0.937 31 K CB -0.262 32.229 32.500 -0.015 0.000 0.720 31 K HN 0.332 nan 8.250 nan 0.000 0.438 32 S N 0.620 116.286 115.700 -0.057 0.000 2.374 32 S HA -0.146 4.311 4.470 -0.022 0.000 0.227 32 S C 1.561 176.145 174.600 -0.027 0.000 1.037 32 S CA 0.971 59.140 58.200 -0.052 0.000 1.024 32 S CB -0.394 62.753 63.200 -0.088 0.000 0.861 32 S HN 0.165 nan 8.310 nan 0.000 0.456 33 R N 2.147 122.640 120.500 -0.013 0.000 2.363 33 R HA 0.228 4.555 4.340 -0.022 0.000 0.236 33 R C 0.427 176.740 176.300 0.022 0.000 0.966 33 R CA 0.198 56.313 56.100 0.025 0.000 1.100 33 R CB -1.725 28.634 30.300 0.099 0.000 1.125 33 R HN 0.777 nan 8.270 nan 0.000 0.514 34 N N 0.361 119.069 118.700 0.014 0.000 2.754 34 N HA -0.206 4.521 4.740 -0.022 0.000 0.248 34 N C -0.178 175.343 175.510 0.018 0.000 1.093 34 N CA -0.099 52.961 53.050 0.017 0.000 0.699 34 N CB -0.547 37.948 38.487 0.012 0.000 1.016 34 N HN 0.106 nan 8.380 nan 0.000 0.552 35 L N -0.404 120.830 121.223 0.018 0.000 2.470 35 L HA 0.156 4.483 4.340 -0.022 0.000 0.219 35 L C 2.032 178.930 176.870 0.047 0.000 1.071 35 L CA 1.725 56.572 54.840 0.011 0.000 0.850 35 L CB 0.287 42.332 42.059 -0.025 0.000 1.040 35 L HN 0.467 nan 8.230 nan 0.000 0.475 36 T N -5.481 109.117 114.554 0.073 0.000 3.252 36 T HA 0.191 4.529 4.350 -0.022 0.000 0.286 36 T C 1.259 176.062 174.700 0.172 0.000 1.013 36 T CA -0.373 61.814 62.100 0.145 0.000 0.914 36 T CB 0.082 69.062 68.868 0.186 0.000 1.131 36 T HN -0.003 nan 8.240 nan 0.000 0.529 37 K N 1.700 122.173 120.400 0.123 0.000 2.228 37 K HA -0.013 4.294 4.320 -0.022 0.000 0.202 37 K C 0.883 177.612 176.600 0.214 0.000 1.051 37 K CA 1.528 57.895 56.287 0.133 0.000 0.960 37 K CB 0.109 32.654 32.500 0.075 0.000 0.743 37 K HN 0.521 nan 8.250 nan 0.000 0.458 38 D N -0.668 119.821 120.400 0.149 0.000 2.540 38 D HA 0.031 4.658 4.640 -0.022 0.000 0.229 38 D C -0.020 176.117 176.300 -0.272 0.000 1.250 38 D CA -0.409 53.610 54.000 0.031 0.000 0.817 38 D CB 0.199 40.990 40.800 -0.016 0.000 1.060 38 D HN 0.135 nan 8.370 nan 0.000 0.508 39 R N -2.120 118.306 120.500 -0.122 0.000 2.774 39 R HA 0.556 4.883 4.340 -0.022 0.000 0.279 39 R C -1.815 174.578 176.300 0.156 0.000 1.022 39 R CA -0.875 55.106 56.100 -0.197 0.000 0.855 39 R CB 0.187 30.412 30.300 -0.127 0.000 1.279 39 R HN -0.055 nan 8.270 nan 0.000 0.485 40 c N 1.257 119.956 118.600 0.166 0.000 2.281 40 c HA 0.485 5.042 4.570 -0.022 0.000 0.325 40 c C -0.104 174.078 174.090 0.154 0.000 1.282 40 c CA -0.420 56.036 56.329 0.211 0.000 1.640 40 c CB 0.761 43.366 42.510 0.158 0.000 2.288 40 c HN 0.725 nan 8.230 nan 0.000 0.507 41 K N 4.347 124.871 120.400 0.206 0.000 2.201 41 K HA 0.283 4.590 4.320 -0.022 0.000 0.278 41 K C -1.848 174.863 176.600 0.184 0.000 1.027 41 K CA -1.080 55.288 56.287 0.134 0.000 0.909 41 K CB 1.139 33.687 32.500 0.080 0.000 1.062 41 K HN 0.270 nan 8.250 nan 0.000 0.465 42 P HA -0.174 nan 4.420 nan 0.000 0.215 42 P C -0.374 177.019 177.300 0.156 0.000 1.157 42 P CA 0.757 63.918 63.100 0.102 0.000 0.868 42 P CB 0.127 31.855 31.700 0.046 0.000 0.788 43 V N -4.368 115.605 119.914 0.099 0.000 3.049 43 V HA 0.786 4.893 4.120 -0.022 0.000 0.309 43 V C -1.347 174.721 176.094 -0.043 0.000 1.148 43 V CA -1.122 61.215 62.300 0.063 0.000 0.990 43 V CB 2.237 34.075 31.823 0.025 0.000 1.039 43 V HN -0.062 nan 8.190 nan 0.000 0.430 44 N N 0.714 119.335 118.700 -0.132 0.000 2.446 44 N HA 0.663 5.390 4.740 -0.022 0.000 0.272 44 N C -1.178 174.076 175.510 -0.428 0.000 1.127 44 N CA -0.138 52.717 53.050 -0.326 0.000 0.896 44 N CB 2.688 40.920 38.487 -0.424 0.000 1.658 44 N HN 0.966 nan 8.380 nan 0.000 0.483 45 T N 2.393 116.579 114.554 -0.613 0.000 2.824 45 T HA 0.533 4.870 4.350 -0.022 0.000 0.280 45 T C -0.923 173.351 174.700 -0.710 0.000 0.995 45 T CA -0.125 61.617 62.100 -0.597 0.000 1.009 45 T CB 0.238 68.621 68.868 -0.809 0.000 0.955 45 T HN 0.252 nan 8.240 nan 0.000 0.452 46 F N 1.551 121.368 119.950 -0.222 0.000 2.469 46 F HA 0.566 5.084 4.527 -0.015 0.000 0.332 46 F C 0.008 175.608 175.800 -0.334 0.000 1.103 46 F CA -1.014 56.854 58.000 -0.221 0.000 0.979 46 F CB 1.480 40.429 39.000 -0.085 0.000 1.137 46 F HN 0.179 nan 8.300 nan 0.000 0.463 47 V N 3.345 123.202 119.914 -0.094 0.000 2.398 47 V HA 0.261 4.368 4.120 -0.022 0.000 0.286 47 V C -0.255 175.723 176.094 -0.194 0.000 1.026 47 V CA -0.824 61.416 62.300 -0.100 0.000 0.868 47 V CB 1.114 32.981 31.823 0.073 0.000 0.982 47 V HN 0.634 nan 8.190 nan 0.000 0.443 48 H N 4.150 123.271 119.070 0.085 0.000 2.432 48 H HA 0.528 5.072 4.556 -0.020 0.000 0.226 48 H C -0.357 174.992 175.328 0.035 0.000 1.634 48 H CA -0.233 55.842 56.048 0.046 0.000 1.253 48 H CB 0.488 30.249 29.762 -0.002 0.000 1.584 48 H HN 0.630 nan 8.280 nan 0.000 0.545 49 E N 0.760 121.022 120.200 0.104 0.000 2.429 49 E HA 0.182 4.519 4.350 -0.022 0.000 0.276 49 E C -0.162 176.474 176.600 0.059 0.000 0.953 49 E CA -0.760 55.684 56.400 0.073 0.000 0.787 49 E CB 2.130 31.865 29.700 0.058 0.000 1.307 49 E HN 0.392 nan 8.360 nan 0.000 0.458 50 S N 0.324 116.051 115.700 0.045 0.000 2.572 50 S HA 0.139 4.596 4.470 -0.022 0.000 0.279 50 S C 1.466 176.085 174.600 0.032 0.000 1.341 50 S CA -0.474 57.748 58.200 0.037 0.000 1.043 50 S CB 0.428 63.645 63.200 0.029 0.000 0.887 50 S HN 0.602 nan 8.310 nan 0.000 0.516 51 L N 2.196 123.436 121.223 0.029 0.000 2.043 51 L HA -0.185 4.142 4.340 -0.022 0.000 0.212 51 L C 2.874 179.752 176.870 0.014 0.000 1.075 51 L CA 1.947 56.800 54.840 0.023 0.000 0.752 51 L CB -0.978 41.092 42.059 0.019 0.000 0.891 51 L HN 1.000 nan 8.230 nan 0.000 0.432 52 A N -0.865 121.963 122.820 0.012 0.000 2.015 52 A HA -0.201 4.106 4.320 -0.022 0.000 0.219 52 A C 1.774 179.362 177.584 0.007 0.000 1.163 52 A CA 1.680 53.721 52.037 0.007 0.000 0.646 52 A CB -0.365 18.640 19.000 0.009 0.000 0.806 52 A HN 0.393 nan 8.150 nan 0.000 0.448 53 D N -0.353 120.055 120.400 0.014 0.000 2.183 53 D HA -0.062 4.565 4.640 -0.022 0.000 0.203 53 D C 1.991 178.295 176.300 0.007 0.000 0.969 53 D CA 1.095 55.104 54.000 0.015 0.000 0.842 53 D CB -0.231 40.583 40.800 0.024 0.000 0.957 53 D HN 0.227 nan 8.370 nan 0.000 0.484 54 V N 0.839 120.759 119.914 0.010 0.000 2.358 54 V HA -0.220 3.887 4.120 -0.022 0.000 0.246 54 V C 2.341 178.422 176.094 -0.022 0.000 1.047 54 V CA 1.480 63.782 62.300 0.003 0.000 1.035 54 V CB -0.468 31.370 31.823 0.025 0.000 0.658 54 V HN 0.185 nan 8.190 nan 0.000 0.452 55 Q N -0.067 119.720 119.800 -0.022 0.000 2.224 55 Q HA -0.108 4.219 4.340 -0.022 0.000 0.203 55 Q C 2.339 178.307 176.000 -0.054 0.000 0.970 55 Q CA 1.439 57.218 55.803 -0.041 0.000 0.865 55 Q CB -0.396 28.326 28.738 -0.028 0.000 0.922 55 Q HN 0.669 nan 8.270 nan 0.000 0.445 56 A N 0.419 123.217 122.820 -0.037 0.000 2.076 56 A HA -0.125 4.182 4.320 -0.022 0.000 0.220 56 A C 2.212 179.748 177.584 -0.081 0.000 1.160 56 A CA 1.000 53.013 52.037 -0.040 0.000 0.653 56 A CB -0.471 18.524 19.000 -0.009 0.000 0.801 56 A HN 0.219 nan 8.150 nan 0.000 0.455 57 V N -1.059 118.799 119.914 -0.094 0.000 2.594 57 V HA -0.291 3.817 4.120 -0.022 0.000 0.253 57 V C 2.298 178.283 176.094 -0.183 0.000 1.069 57 V CA 1.742 63.966 62.300 -0.126 0.000 1.082 57 V CB -1.102 30.667 31.823 -0.090 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.889 119.341 118.600 -0.247 0.000 2.443 58 c HA -0.031 4.526 4.570 -0.022 0.000 0.290 58 c C 2.279 175.960 174.090 -0.680 0.000 1.476 58 c CA 1.114 57.135 56.329 -0.513 0.000 1.772 58 c CB -1.609 40.701 42.510 -0.333 0.000 1.714 58 c HN 0.726 nan 8.230 nan 0.000 0.562 59 S N -1.671 113.821 115.700 -0.347 0.000 2.754 59 S HA 0.235 4.693 4.470 -0.022 0.000 0.247 59 S C 0.271 174.812 174.600 -0.098 0.000 1.031 59 S CA -0.424 57.641 58.200 -0.224 0.000 1.014 59 S CB 0.020 63.164 63.200 -0.092 0.000 0.918 59 S HN 0.680 nan 8.310 nan 0.000 0.519 60 Q N 1.224 120.937 119.800 -0.145 0.000 3.060 60 Q HA 0.402 4.729 4.340 -0.022 0.000 0.211 60 Q C -0.383 175.582 176.000 -0.058 0.000 1.164 60 Q CA -0.738 54.870 55.803 -0.326 0.000 0.373 60 Q CB 0.086 28.369 28.738 -0.757 0.000 5.666 60 Q HN 0.154 nan 8.270 nan 0.000 0.318 61 K N 2.282 122.587 120.400 -0.160 0.000 2.338 61 K HA 0.037 4.344 4.320 -0.022 0.000 0.290 61 K C -0.556 176.054 176.600 0.016 0.000 1.069 61 K CA 0.233 56.547 56.287 0.046 0.000 0.941 61 K CB -0.208 32.318 32.500 0.044 0.000 1.023 61 K HN 0.378 nan 8.250 nan 0.000 0.477 62 N N 3.840 122.525 118.700 -0.025 0.000 2.475 62 N HA 0.151 4.878 4.740 -0.022 0.000 0.267 62 N C -0.662 174.689 175.510 -0.265 0.000 1.169 62 N CA -0.175 52.648 53.050 -0.379 0.000 0.947 62 N CB 0.508 38.850 38.487 -0.243 0.000 1.061 62 N HN 0.365 nan 8.380 nan 0.000 0.466 63 V N 0.193 119.907 119.914 -0.333 0.000 3.160 63 V HA 0.815 4.922 4.120 -0.022 0.000 0.310 63 V C -0.188 175.794 176.094 -0.188 0.000 1.181 63 V CA -1.232 60.953 62.300 -0.192 0.000 1.047 63 V CB 0.955 32.693 31.823 -0.141 0.000 1.068 63 V HN 0.697 nan 8.190 nan 0.000 0.441 64 A N 0.351 123.100 122.820 -0.119 0.000 2.371 64 A HA 0.640 4.947 4.320 -0.022 0.000 0.257 64 A C 0.326 177.858 177.584 -0.087 0.000 1.089 64 A CA -0.142 51.839 52.037 -0.093 0.000 0.794 64 A CB 0.062 19.025 19.000 -0.062 0.000 1.029 64 A HN 1.179 nan 8.150 nan 0.000 0.488 65 c N 0.919 119.476 118.600 -0.072 0.000 2.422 65 c HA 0.284 4.841 4.570 -0.022 0.000 0.364 65 c C 2.001 176.064 174.090 -0.046 0.000 1.251 65 c CA -0.626 55.667 56.329 -0.060 0.000 2.441 65 c CB 0.601 43.082 42.510 -0.048 0.000 2.393 65 c HN 1.057 nan 8.230 nan 0.000 0.606 66 K N 1.705 122.082 120.400 -0.039 0.000 2.189 66 K HA -0.218 4.089 4.320 -0.022 0.000 0.207 66 K C 1.314 177.897 176.600 -0.029 0.000 1.046 66 K CA 2.143 58.411 56.287 -0.030 0.000 0.928 66 K CB -0.236 32.249 32.500 -0.025 0.000 0.720 66 K HN 0.767 nan 8.250 nan 0.000 0.458 67 N N -0.442 118.239 118.700 -0.032 0.000 2.370 67 N HA 0.009 4.736 4.740 -0.022 0.000 0.198 67 N C 1.006 176.501 175.510 -0.025 0.000 1.156 67 N CA 0.915 53.948 53.050 -0.028 0.000 0.839 67 N CB 0.550 39.017 38.487 -0.033 0.000 0.989 67 N HN 0.286 nan 8.380 nan 0.000 0.468 68 G N -0.441 108.343 108.800 -0.028 0.000 2.347 68 G HA2 -0.334 3.613 3.960 -0.022 0.000 0.247 68 G HA3 -0.334 3.613 3.960 -0.022 0.000 0.247 68 G C -0.008 174.875 174.900 -0.027 0.000 1.037 68 G CA 0.250 45.334 45.100 -0.026 0.000 0.622 68 G HN 0.490 nan 8.290 nan 0.000 0.521 69 Q N 0.891 120.676 119.800 -0.024 0.000 2.395 69 Q HA 0.359 4.686 4.340 -0.022 0.000 0.271 69 Q C 0.989 176.970 176.000 -0.032 0.000 1.026 69 Q CA 1.204 56.997 55.803 -0.018 0.000 0.900 69 Q CB 0.501 29.235 28.738 -0.006 0.000 1.266 69 Q HN 0.517 nan 8.270 nan 0.000 0.430 70 T N -1.377 113.160 114.554 -0.028 0.000 3.258 70 T HA 0.084 4.422 4.350 -0.022 0.000 0.263 70 T C 0.376 175.031 174.700 -0.075 0.000 0.983 70 T CA -0.575 61.487 62.100 -0.064 0.000 0.907 70 T CB -0.343 68.494 68.868 -0.052 0.000 1.096 70 T HN 0.528 nan 8.240 nan 0.000 0.556 71 N N 0.301 118.989 118.700 -0.021 0.000 2.453 71 N HA 0.164 4.891 4.740 -0.022 0.000 0.270 71 N C -0.562 174.949 175.510 0.002 0.000 1.195 71 N CA -0.458 52.641 53.050 0.081 0.000 0.902 71 N CB -0.552 38.045 38.487 0.185 0.000 1.186 71 N HN 0.269 nan 8.380 nan 0.000 0.510 72 c N 0.499 118.965 118.600 -0.224 0.000 2.397 72 c HA 0.625 5.182 4.570 -0.022 0.000 0.343 72 c C -0.782 172.987 174.090 -0.534 0.000 1.188 72 c CA -0.375 55.836 56.329 -0.196 0.000 1.992 72 c CB -0.016 42.409 42.510 -0.142 0.000 2.358 72 c HN 0.438 nan 8.230 nan 0.000 0.518 73 Y N 0.685 120.939 120.300 -0.078 0.000 2.504 73 Y HA 0.501 5.038 4.550 -0.022 0.000 0.344 73 Y C -0.120 175.705 175.900 -0.125 0.000 1.023 73 Y CA -0.506 57.540 58.100 -0.089 0.000 1.020 73 Y CB 1.292 39.701 38.460 -0.085 0.000 1.282 73 Y HN 0.622 nan 8.280 nan 0.000 0.454 74 Q N 2.023 121.814 119.800 -0.014 0.000 2.316 74 Q HA 0.553 4.880 4.340 -0.022 0.000 0.264 74 Q C -0.712 175.246 176.000 -0.071 0.000 0.987 74 Q CA -0.895 54.879 55.803 -0.048 0.000 0.852 74 Q CB 1.403 30.105 28.738 -0.059 0.000 1.287 74 Q HN 0.794 nan 8.270 nan 0.000 0.448 75 S N 3.031 118.717 115.700 -0.023 0.000 2.562 75 S HA 0.055 4.512 4.470 -0.022 0.000 0.281 75 S C 0.426 175.102 174.600 0.127 0.000 1.333 75 S CA -0.355 57.830 58.200 -0.025 0.000 1.052 75 S CB 0.348 63.560 63.200 0.020 0.000 0.884 75 S HN 0.669 nan 8.310 nan 0.000 0.506 76 Y N 1.991 122.374 120.300 0.139 0.000 2.224 76 Y HA 0.075 4.613 4.550 -0.020 0.000 0.289 76 Y C 1.959 177.978 175.900 0.198 0.000 1.146 76 Y CA 0.964 59.150 58.100 0.144 0.000 1.182 76 Y CB -0.684 37.825 38.460 0.083 0.000 0.983 76 Y HN 0.745 nan 8.280 nan 0.000 0.524 77 S N -0.894 114.955 115.700 0.249 0.000 2.704 77 S HA 0.462 4.919 4.470 -0.022 0.000 0.305 77 S C -0.036 174.427 174.600 -0.230 0.000 1.107 77 S CA -0.534 57.702 58.200 0.060 0.000 0.993 77 S CB 0.706 63.940 63.200 0.058 0.000 1.110 77 S HN 0.273 nan 8.310 nan 0.000 0.534 78 T N 0.989 115.312 114.554 -0.384 0.000 2.882 78 T HA 0.598 4.935 4.350 -0.022 0.000 0.287 78 T C -0.099 174.522 174.700 -0.132 0.000 1.014 78 T CA -0.523 61.349 62.100 -0.380 0.000 1.049 78 T CB 0.301 68.985 68.868 -0.306 0.000 1.001 78 T HN 0.574 nan 8.240 nan 0.000 0.525 79 M N 1.605 121.164 119.600 -0.070 0.000 2.591 79 M HA 0.381 4.848 4.480 -0.022 0.000 0.306 79 M C 0.136 176.459 176.300 0.038 0.000 1.190 79 M CA -0.916 54.386 55.300 0.003 0.000 0.889 79 M CB 2.602 35.218 32.600 0.028 0.000 1.728 79 M HN 0.773 nan 8.290 nan 0.000 0.458 80 S N 3.240 118.981 115.700 0.068 0.000 2.488 80 S HA 0.528 4.985 4.470 -0.022 0.000 0.278 80 S C -0.644 174.062 174.600 0.178 0.000 1.259 80 S CA -0.549 57.719 58.200 0.113 0.000 1.061 80 S CB -0.366 62.905 63.200 0.118 0.000 0.910 80 S HN 0.544 nan 8.310 nan 0.000 0.491 81 I N 1.918 122.589 120.570 0.168 0.000 2.934 81 I HA 0.697 4.854 4.170 -0.022 0.000 0.306 81 I C -0.869 175.350 176.117 0.170 0.000 1.110 81 I CA -0.732 60.648 61.300 0.133 0.000 1.019 81 I CB 2.521 40.587 38.000 0.109 0.000 1.227 81 I HN 0.340 nan 8.210 nan 0.000 0.434 82 T N 2.492 117.148 114.554 0.169 0.000 2.809 82 T HA 0.362 4.699 4.350 -0.022 0.000 0.284 82 T C -0.976 173.822 174.700 0.163 0.000 0.992 82 T CA -0.453 61.766 62.100 0.198 0.000 0.957 82 T CB 0.912 69.950 68.868 0.282 0.000 0.942 82 T HN 0.526 nan 8.240 nan 0.000 0.439 83 D N 2.057 122.524 120.400 0.112 0.000 2.264 83 D HA 0.298 4.925 4.640 -0.022 0.000 0.250 83 D C -0.422 175.951 176.300 0.122 0.000 1.113 83 D CA -0.138 53.905 54.000 0.071 0.000 0.871 83 D CB 1.299 42.134 40.800 0.059 0.000 1.167 83 D HN 0.462 nan 8.370 nan 0.000 0.447 84 c N 2.565 121.225 118.600 0.101 0.000 2.319 84 c HA 0.537 5.094 4.570 -0.022 0.000 0.323 84 c C 0.279 174.505 174.090 0.226 0.000 1.277 84 c CA -0.728 55.698 56.329 0.161 0.000 1.517 84 c CB 0.396 42.920 42.510 0.024 0.000 2.206 84 c HN 0.579 nan 8.230 nan 0.000 0.486 85 R N 2.311 122.999 120.500 0.313 0.000 2.532 85 R HA 0.349 4.676 4.340 -0.022 0.000 0.297 85 R C -0.561 175.836 176.300 0.161 0.000 0.984 85 R CA -0.180 56.055 56.100 0.225 0.000 0.884 85 R CB 0.660 31.029 30.300 0.116 0.000 1.182 85 R HN 0.791 nan 8.270 nan 0.000 0.442 86 E N 2.238 122.441 120.200 0.005 0.000 2.465 86 E HA 0.013 4.350 4.350 -0.022 0.000 0.260 86 E C -0.176 176.331 176.600 -0.154 0.000 0.980 86 E CA 0.636 56.855 56.400 -0.302 0.000 0.927 86 E CB 0.636 30.185 29.700 -0.252 0.000 0.934 86 E HN 0.755 nan 8.360 nan 0.000 0.459 87 T N 0.317 114.768 114.554 -0.173 0.000 2.766 87 T HA 0.137 4.474 4.350 -0.022 0.000 0.295 87 T C 1.370 176.025 174.700 -0.074 0.000 1.024 87 T CA -0.396 61.653 62.100 -0.085 0.000 1.018 87 T CB 1.290 70.115 68.868 -0.071 0.000 1.002 87 T HN 0.513 nan 8.240 nan 0.000 0.532 88 G N 0.237 109.011 108.800 -0.043 0.000 2.448 88 G HA2 -0.121 3.826 3.960 -0.022 0.000 0.219 88 G HA3 -0.121 3.826 3.960 -0.022 0.000 0.219 88 G C 1.328 176.206 174.900 -0.036 0.000 1.127 88 G CA 0.534 45.614 45.100 -0.033 0.000 0.766 88 G HN 0.826 nan 8.290 nan 0.000 0.552 89 S N -0.236 115.439 115.700 -0.042 0.000 2.710 89 S HA 0.325 4.782 4.470 -0.022 0.000 0.224 89 S C 0.770 175.338 174.600 -0.054 0.000 0.948 89 S CA -0.138 58.038 58.200 -0.039 0.000 0.949 89 S CB 0.391 63.572 63.200 -0.032 0.000 0.778 89 S HN 0.192 nan 8.310 nan 0.000 0.498 90 S N 1.957 117.612 115.700 -0.076 0.000 2.499 90 S HA 0.513 4.970 4.470 -0.022 0.000 0.279 90 S C -0.533 174.036 174.600 -0.051 0.000 1.219 90 S CA -0.583 57.560 58.200 -0.095 0.000 1.062 90 S CB 0.638 63.728 63.200 -0.184 0.000 0.978 90 S HN 0.426 nan 8.310 nan 0.000 0.489 91 K N 3.727 124.109 120.400 -0.030 0.000 2.513 91 K HA 0.189 4.497 4.320 -0.022 0.000 0.251 91 K C -1.585 175.038 176.600 0.038 0.000 0.939 91 K CA -0.722 55.574 56.287 0.015 0.000 0.793 91 K CB 1.178 33.684 32.500 0.010 0.000 1.241 91 K HN 0.730 nan 8.250 nan 0.000 0.431 92 Y N 5.697 125.988 120.300 -0.014 0.000 2.811 92 Y HA -0.014 4.525 4.550 -0.020 0.000 0.334 92 Y C -1.333 174.566 175.900 -0.002 0.000 1.247 92 Y CA -0.518 57.581 58.100 -0.001 0.000 1.526 92 Y CB 0.877 39.340 38.460 0.005 0.000 1.284 92 Y HN 0.533 nan 8.280 nan 0.000 0.586 93 P HA -0.032 nan 4.420 nan 0.000 0.241 93 P C -0.780 176.259 177.300 -0.435 0.000 1.191 93 P CA 0.785 63.287 63.100 -0.996 0.000 0.771 93 P CB 0.215 31.414 31.700 -0.836 0.000 0.929 94 N N 0.158 118.734 118.700 -0.206 0.000 3.083 94 N HA 0.139 4.866 4.740 -0.022 0.000 0.260 94 N C -0.297 175.176 175.510 -0.063 0.000 1.163 94 N CA -0.311 52.673 53.050 -0.110 0.000 1.060 94 N CB -0.331 38.107 38.487 -0.082 0.000 1.345 94 N HN 0.101 nan 8.380 nan 0.000 0.515 95 c N 1.329 119.916 118.600 -0.022 0.000 2.657 95 c HA 0.575 5.132 4.570 -0.022 0.000 0.420 95 c C 1.007 175.053 174.090 -0.074 0.000 1.323 95 c CA -0.744 55.568 56.329 -0.028 0.000 1.894 95 c CB -0.941 41.661 42.510 0.153 0.000 2.681 95 c HN 0.612 nan 8.230 nan 0.000 0.613 96 A N 2.375 125.025 122.820 -0.284 0.000 2.422 96 A HA 0.784 5.091 4.320 -0.022 0.000 0.302 96 A C -1.536 175.754 177.584 -0.491 0.000 1.041 96 A CA -0.378 51.534 52.037 -0.208 0.000 0.708 96 A CB 0.779 19.707 19.000 -0.119 0.000 1.257 96 A HN 0.779 nan 8.150 nan 0.000 0.414 97 Y N 0.875 121.195 120.300 0.033 0.000 2.425 97 Y HA 0.493 5.028 4.550 -0.025 0.000 0.344 97 Y C 0.330 176.259 175.900 0.048 0.000 0.969 97 Y CA -0.537 57.590 58.100 0.044 0.000 1.052 97 Y CB 2.242 40.738 38.460 0.060 0.000 1.215 97 Y HN 0.695 nan 8.280 nan 0.000 0.451 98 K N 1.730 122.225 120.400 0.160 0.000 2.234 98 K HA 0.394 4.701 4.320 -0.022 0.000 0.282 98 K C -0.890 175.812 176.600 0.170 0.000 1.039 98 K CA -0.219 56.145 56.287 0.128 0.000 0.928 98 K CB 0.698 33.247 32.500 0.081 0.000 1.039 98 K HN 0.698 nan 8.250 nan 0.000 0.470 99 T N 3.099 117.741 114.554 0.147 0.000 2.749 99 T HA 0.246 4.583 4.350 -0.022 0.000 0.287 99 T C -0.895 173.869 174.700 0.106 0.000 0.970 99 T CA -0.382 61.811 62.100 0.154 0.000 0.980 99 T CB 1.240 70.206 68.868 0.162 0.000 0.924 99 T HN 0.503 nan 8.240 nan 0.000 0.456 100 T N 3.591 118.205 114.554 0.101 0.000 2.890 100 T HA 0.394 4.731 4.350 -0.022 0.000 0.295 100 T C -0.487 174.253 174.700 0.066 0.000 0.993 100 T CA -0.781 61.361 62.100 0.070 0.000 0.979 100 T CB 1.692 70.600 68.868 0.066 0.000 0.967 100 T HN 0.462 nan 8.240 nan 0.000 0.441 101 Q N 2.390 122.215 119.800 0.040 0.000 2.235 101 Q HA 0.772 5.099 4.340 -0.022 0.000 0.250 101 Q C -0.936 175.086 176.000 0.036 0.000 0.909 101 Q CA -0.340 55.482 55.803 0.032 0.000 0.910 101 Q CB 1.082 29.808 28.738 -0.019 0.000 1.223 101 Q HN 0.913 nan 8.270 nan 0.000 0.432 102 A N 3.736 126.586 122.820 0.051 0.000 2.581 102 A HA 0.654 4.961 4.320 -0.022 0.000 0.290 102 A C -1.551 176.063 177.584 0.050 0.000 1.119 102 A CA -0.917 51.148 52.037 0.047 0.000 0.670 102 A CB 1.484 20.517 19.000 0.056 0.000 1.280 102 A HN 0.785 nan 8.150 nan 0.000 0.425 103 N N 1.082 119.803 118.700 0.035 0.000 2.483 103 N HA 0.454 5.181 4.740 -0.022 0.000 0.267 103 N C -1.421 174.092 175.510 0.004 0.000 0.998 103 N CA -0.270 52.790 53.050 0.018 0.000 0.918 103 N CB 1.686 40.173 38.487 0.000 0.000 1.215 103 N HN 0.549 nan 8.380 nan 0.000 0.500 104 K N 0.814 121.213 120.400 -0.001 0.000 2.509 104 K HA 0.361 4.668 4.320 -0.022 0.000 0.266 104 K C -0.874 175.692 176.600 -0.056 0.000 0.987 104 K CA -0.780 55.513 56.287 0.010 0.000 0.868 104 K CB 2.230 34.783 32.500 0.089 0.000 1.421 104 K HN 0.414 nan 8.250 nan 0.000 0.444 105 H N 1.788 120.881 119.070 0.038 0.000 2.683 105 H HA 0.200 4.742 4.556 -0.023 0.000 0.339 105 H C 0.139 175.456 175.328 -0.018 0.000 1.081 105 H CA 0.114 56.171 56.048 0.014 0.000 1.432 105 H CB 0.674 30.441 29.762 0.008 0.000 1.462 105 H HN 0.470 nan 8.280 nan 0.000 0.557 106 I N 0.481 121.065 120.570 0.024 0.000 2.607 106 I HA 0.507 4.664 4.170 -0.022 0.000 0.305 106 I C -0.555 175.435 176.117 -0.211 0.000 0.995 106 I CA -0.947 60.259 61.300 -0.156 0.000 1.148 106 I CB 1.499 39.365 38.000 -0.222 0.000 1.323 106 I HN 0.290 nan 8.210 nan 0.000 0.461 107 I N 5.708 126.064 120.570 -0.358 0.000 2.436 107 I HA 0.511 4.668 4.170 -0.022 0.000 0.289 107 I C -0.425 175.477 176.117 -0.359 0.000 1.010 107 I CA -0.823 60.327 61.300 -0.250 0.000 1.098 107 I CB 1.989 39.890 38.000 -0.164 0.000 1.266 107 I HN 0.559 nan 8.210 nan 0.000 0.434 108 V N 2.599 122.386 119.914 -0.211 0.000 2.914 108 V HA 0.950 5.057 4.120 -0.022 0.000 0.314 108 V C -0.129 175.943 176.094 -0.037 0.000 1.084 108 V CA -0.825 61.379 62.300 -0.160 0.000 0.963 108 V CB 1.668 33.406 31.823 -0.143 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 2.035 124.849 122.820 -0.009 0.000 2.301 109 A HA 0.769 5.076 4.320 -0.022 0.000 0.312 109 A C -0.138 177.413 177.584 -0.056 0.000 1.182 109 A CA -0.330 51.716 52.037 0.016 0.000 0.826 109 A CB 0.544 19.580 19.000 0.059 0.000 1.134 109 A HN 1.143 nan 8.150 nan 0.000 0.501 110 c N 1.509 120.026 118.600 -0.139 0.000 2.456 110 c HA 0.840 5.397 4.570 -0.022 0.000 0.325 110 c C 0.125 173.869 174.090 -0.576 0.000 1.217 110 c CA -0.443 55.580 56.329 -0.509 0.000 1.687 110 c CB 0.768 42.678 42.510 -1.000 0.000 2.270 110 c HN 0.970 nan 8.230 nan 0.000 0.499 111 E N 0.208 120.136 120.200 -0.454 0.000 2.430 111 E HA 0.610 4.947 4.350 -0.022 0.000 0.279 111 E C -0.197 176.395 176.600 -0.014 0.000 1.003 111 E CA -0.252 56.081 56.400 -0.111 0.000 0.801 111 E CB 2.301 31.993 29.700 -0.013 0.000 1.313 111 E HN 1.252 nan 8.360 nan 0.000 0.459 112 G N 1.635 110.516 108.800 0.135 0.000 2.660 112 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.247 112 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.247 112 G C -1.019 173.985 174.900 0.173 0.000 1.328 112 G CA -0.474 44.693 45.100 0.112 0.000 0.884 112 G HN 0.455 nan 8.290 nan 0.000 0.531 113 N N 1.106 119.861 118.700 0.092 0.000 2.533 113 N HA 0.469 5.196 4.740 -0.022 0.000 0.289 113 N C -2.151 173.385 175.510 0.043 0.000 1.103 113 N CA -0.763 52.331 53.050 0.073 0.000 0.877 113 N CB 1.835 40.348 38.487 0.043 0.000 1.419 113 N HN 0.744 nan 8.380 nan 0.000 0.517 114 P HA 0.076 nan 4.420 nan 0.000 0.269 114 P C -0.660 176.701 177.300 0.101 0.000 1.209 114 P CA -0.080 63.054 63.100 0.056 0.000 0.776 114 P CB 0.609 32.326 31.700 0.029 0.000 0.876 115 Y N 3.059 123.331 120.300 -0.047 0.000 2.730 115 Y HA 0.230 4.768 4.550 -0.020 0.000 0.354 115 Y C 0.366 176.222 175.900 -0.074 0.000 1.139 115 Y CA -0.178 57.886 58.100 -0.061 0.000 1.516 115 Y CB -0.437 37.968 38.460 -0.090 0.000 1.204 115 Y HN 0.206 nan 8.280 nan 0.000 0.520 116 V N 4.294 124.116 119.914 -0.153 0.000 3.001 116 V HA 0.704 4.811 4.120 -0.022 0.000 0.314 116 V C -2.825 173.138 176.094 -0.217 0.000 1.099 116 V CA -3.420 58.791 62.300 -0.147 0.000 0.989 116 V CB 1.913 33.691 31.823 -0.075 0.000 1.040 116 V HN 0.453 nan 8.190 nan 0.000 0.434 117 P HA 0.209 nan 4.420 nan 0.000 0.267 117 P C 0.571 177.791 177.300 -0.134 0.000 1.209 117 P CA 0.304 63.320 63.100 -0.140 0.000 0.763 117 P CB 0.885 32.535 31.700 -0.083 0.000 0.816 118 V N 0.008 119.827 119.914 -0.158 0.000 3.572 118 V HA 0.330 4.437 4.120 -0.022 0.000 0.260 118 V C 0.329 176.168 176.094 -0.424 0.000 1.324 118 V CA 0.727 62.874 62.300 -0.255 0.000 1.068 118 V CB -0.419 31.261 31.823 -0.239 0.000 0.837 118 V HN 0.444 nan 8.190 nan 0.000 0.450 119 H N -0.587 118.478 119.070 -0.007 0.000 2.930 119 H HA 0.515 5.071 4.556 0.000 0.000 0.371 119 H C -1.862 173.506 175.328 0.066 0.000 1.169 119 H CA -0.889 55.178 56.048 0.031 0.000 1.157 119 H CB 2.409 32.179 29.762 0.014 0.000 1.789 119 H HN 0.259 nan 8.280 nan 0.000 0.547 120 F N 1.452 121.460 119.950 0.097 0.000 2.411 120 F HA 0.084 4.593 4.527 -0.030 0.000 0.355 120 F C 1.029 176.848 175.800 0.032 0.000 1.117 120 F CA -0.037 57.981 58.000 0.031 0.000 1.139 120 F CB 0.752 39.748 39.000 -0.007 0.000 1.120 120 F HN 0.583 nan 8.300 nan 0.000 0.493 121 D N 3.095 123.465 120.400 -0.051 0.000 2.388 121 D HA 0.437 5.064 4.640 -0.022 0.000 0.208 121 D C -0.268 176.043 176.300 0.019 0.000 1.035 121 D CA 0.876 54.873 54.000 -0.006 0.000 0.875 121 D CB 0.508 41.273 40.800 -0.058 0.000 0.984 121 D HN 0.636 nan 8.370 nan 0.000 0.508 122 A N -1.407 121.389 122.820 -0.039 0.000 2.402 122 A HA 0.559 4.867 4.320 -0.022 0.000 0.295 122 A C -1.379 176.214 177.584 0.014 0.000 1.001 122 A CA -0.694 51.385 52.037 0.070 0.000 0.592 122 A CB 0.412 19.429 19.000 0.028 0.000 1.404 122 A HN -0.067 nan 8.150 nan 0.000 0.493 123 S N -1.232 114.551 115.700 0.138 0.000 2.548 123 S HA 0.831 5.288 4.470 -0.022 0.000 0.286 123 S C -0.638 174.025 174.600 0.105 0.000 1.098 123 S CA 0.021 58.303 58.200 0.136 0.000 0.930 123 S CB 1.646 64.990 63.200 0.240 0.000 1.070 123 S HN 2.176 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.370 62.300 0.116 0.000 1.235 124 V CB 0.000 31.855 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556