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 2p1b_1_H DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.907 176.000 -0.156 0.000 1.003 15 Q CA 0.000 55.744 55.803 -0.099 0.000 1.022 15 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 16 N N 1.002 119.496 118.700 -0.344 0.000 2.265 16 N HA 0.753 5.493 4.740 -0.000 0.000 0.300 16 N C -1.579 173.544 175.510 -0.644 0.000 1.148 16 N CA -0.494 52.376 53.050 -0.300 0.000 0.772 16 N CB 1.636 40.069 38.487 -0.089 0.000 1.434 16 N HN 0.344 nan 8.380 nan 0.000 0.481 17 Y N 0.068 120.424 120.300 0.094 0.000 2.512 17 Y HA 0.383 4.933 4.550 -0.000 0.000 0.348 17 Y C 0.222 176.219 175.900 0.162 0.000 0.990 17 Y CA -1.137 57.035 58.100 0.119 0.000 1.033 17 Y CB 1.299 39.843 38.460 0.139 0.000 1.259 17 Y HN 0.386 nan 8.280 nan 0.000 0.461 18 L N 2.486 123.868 121.223 0.265 0.000 2.472 18 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 18 L C -0.954 176.093 176.870 0.295 0.000 1.254 18 L CA 0.394 55.353 54.840 0.198 0.000 0.823 18 L CB 0.593 42.721 42.059 0.115 0.000 1.096 18 L HN 0.782 nan 8.230 nan 0.000 0.521 19 F N 1.105 121.071 119.950 0.027 0.000 2.654 19 F HA 0.623 5.150 4.527 -0.000 0.000 0.314 19 F C -0.593 175.146 175.800 -0.100 0.000 1.116 19 F CA -0.306 57.673 58.000 -0.035 0.000 1.017 19 F CB 1.489 40.422 39.000 -0.111 0.000 1.285 19 F HN 0.409 nan 8.300 nan 0.000 0.448 20 G N 2.311 110.327 108.800 -1.306 0.000 2.703 20 G HA2 0.622 4.582 3.960 -0.000 0.000 0.294 20 G HA3 0.622 4.582 3.960 -0.000 0.000 0.294 20 G C -2.039 172.232 174.900 -1.047 0.000 1.451 20 G CA -0.326 44.056 45.100 -1.196 0.000 0.869 20 G HN 1.585 nan 8.290 nan 0.000 0.516 21 C N 0.467 119.252 119.300 -0.857 0.000 3.086 21 C HA 0.894 5.354 4.460 -0.000 0.000 0.311 21 C C -0.878 173.915 174.990 -0.329 0.000 1.260 21 C CA -0.809 57.793 59.018 -0.693 0.000 1.426 21 C CB 1.247 28.301 27.740 -1.143 0.000 1.826 21 C HN 1.071 nan 8.230 nan 0.000 0.474 22 E N 2.823 122.922 120.200 -0.167 0.000 2.158 22 E HA 0.647 4.997 4.350 -0.000 0.000 0.271 22 E C -1.429 175.170 176.600 -0.001 0.000 0.911 22 E CA -0.542 55.876 56.400 0.030 0.000 0.767 22 E CB 1.215 30.977 29.700 0.104 0.000 1.120 22 E HN 0.798 nan 8.360 nan 0.000 0.405 23 L N 4.836 126.055 121.223 -0.007 0.000 2.272 23 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 23 L C -0.107 176.772 176.870 0.015 0.000 1.032 23 L CA -0.625 54.224 54.840 0.015 0.000 0.810 23 L CB 1.247 43.312 42.059 0.011 0.000 1.205 23 L HN 0.516 nan 8.230 nan 0.000 0.422 24 K N 2.219 122.639 120.400 0.034 0.000 2.259 24 K HA 0.610 4.930 4.320 -0.000 0.000 0.249 24 K C -0.304 176.315 176.600 0.033 0.000 0.942 24 K CA -0.789 55.516 56.287 0.030 0.000 0.816 24 K CB 2.309 34.828 32.500 0.032 0.000 1.155 24 K HN 0.644 nan 8.250 nan 0.000 0.428 25 A N 2.449 125.286 122.820 0.030 0.000 2.566 25 A HA -0.007 4.313 4.320 -0.000 0.000 0.245 25 A C -0.011 177.583 177.584 0.017 0.000 1.056 25 A CA 0.643 52.691 52.037 0.020 0.000 0.757 25 A CB -0.251 18.755 19.000 0.011 0.000 0.979 25 A HN 0.940 nan 8.150 nan 0.000 0.508 26 D N -0.291 120.118 120.400 0.014 0.000 2.947 26 D HA -0.122 4.518 4.640 -0.000 0.000 0.224 26 D C -0.099 176.213 176.300 0.020 0.000 1.132 26 D CA 1.883 55.891 54.000 0.014 0.000 0.801 26 D CB -0.971 39.836 40.800 0.011 0.000 1.097 26 D HN 0.801 nan 8.370 nan 0.000 0.431 27 K N 0.232 120.646 120.400 0.023 0.000 2.426 27 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 27 K C -1.328 175.280 176.600 0.013 0.000 0.941 27 K CA -0.675 55.630 56.287 0.030 0.000 0.808 27 K CB 1.952 34.482 32.500 0.049 0.000 1.265 27 K HN -0.242 nan 8.250 nan 0.000 0.432 28 D N 1.079 121.463 120.400 -0.027 0.000 2.269 28 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 28 D C -1.457 174.762 176.300 -0.135 0.000 0.992 28 D CA -0.122 53.799 54.000 -0.131 0.000 0.894 28 D CB 1.261 41.873 40.800 -0.313 0.000 1.248 28 D HN 0.365 nan 8.370 nan 0.000 0.468 29 Y N 1.931 122.112 120.300 -0.198 0.000 2.356 29 Y HA 0.204 4.754 4.550 -0.000 0.000 0.334 29 Y C -0.534 175.290 175.900 -0.127 0.000 0.958 29 Y CA -0.567 57.482 58.100 -0.084 0.000 1.196 29 Y CB 0.450 38.925 38.460 0.025 0.000 1.137 29 Y HN 0.278 nan 8.280 nan 0.000 0.485 30 H N 7.217 125.924 119.070 -0.605 0.000 2.668 30 H HA 0.160 4.716 4.556 -0.000 0.000 0.303 30 H C -1.334 173.705 175.328 -0.483 0.000 1.074 30 H CA -0.043 55.766 56.048 -0.398 0.000 1.406 30 H CB 0.918 30.519 29.762 -0.268 0.000 1.442 30 H HN 0.695 nan 8.280 nan 0.000 0.482 31 F N 5.496 125.334 119.950 -0.187 0.000 2.382 31 F HA 0.277 4.804 4.527 -0.000 0.000 0.361 31 F C -0.504 175.222 175.800 -0.123 0.000 1.109 31 F CA -0.800 57.119 58.000 -0.135 0.000 1.031 31 F CB 0.498 39.460 39.000 -0.063 0.000 1.234 31 F HN 0.449 nan 8.300 nan 0.000 0.445 32 K N 4.753 124.743 120.400 -0.684 0.000 2.508 32 K HA 0.824 5.144 4.320 -0.000 0.000 0.260 32 K C -2.254 173.965 176.600 -0.635 0.000 0.949 32 K CA -1.013 54.961 56.287 -0.523 0.000 0.834 32 K CB 2.389 34.728 32.500 -0.268 0.000 1.365 32 K HN 0.250 nan 8.250 nan 0.000 0.437 33 V N 2.225 121.855 119.914 -0.473 0.000 2.540 33 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 33 V C -0.745 175.232 176.094 -0.194 0.000 1.035 33 V CA -0.565 61.500 62.300 -0.391 0.000 0.873 33 V CB 1.395 32.928 31.823 -0.484 0.000 0.992 33 V HN 1.054 nan 8.190 nan 0.000 0.428 40 H N 0.766 119.881 119.070 0.075 0.000 3.164 40 H HA -0.022 4.534 4.556 -0.000 0.000 0.340 40 H C 0.163 175.583 175.328 0.153 0.000 1.101 40 H CA 1.068 57.196 56.048 0.133 0.000 1.331 40 H CB 0.368 30.269 29.762 0.231 0.000 1.231 40 H HN 0.254 nan 8.280 nan 0.000 0.602 41 Q N 0.652 120.662 119.800 0.351 0.000 2.340 41 Q HA 0.435 4.775 4.340 -0.000 0.000 0.276 41 Q C -1.660 174.502 176.000 0.270 0.000 1.048 41 Q CA -0.784 55.172 55.803 0.255 0.000 0.832 41 Q CB 2.275 31.114 28.738 0.168 0.000 1.373 41 Q HN 0.525 nan 8.270 nan 0.000 0.409 42 L N 1.962 123.275 121.223 0.149 0.000 2.318 42 L HA 0.684 5.024 4.340 -0.000 0.000 0.277 42 L C -1.146 175.712 176.870 -0.020 0.000 1.008 42 L CA -0.065 54.754 54.840 -0.035 0.000 0.846 42 L CB 1.659 43.557 42.059 -0.269 0.000 1.220 42 L HN 0.544 nan 8.230 nan 0.000 0.423 43 S N 5.826 121.539 115.700 0.022 0.000 2.430 43 S HA 0.532 5.002 4.470 -0.000 0.000 0.289 43 S C -0.346 174.305 174.600 0.085 0.000 1.143 43 S CA -0.617 57.630 58.200 0.078 0.000 1.067 43 S CB 0.153 63.411 63.200 0.096 0.000 0.964 43 S HN 0.608 nan 8.310 nan 0.000 0.485 44 L N 6.456 127.745 121.223 0.111 0.000 2.265 44 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 44 L C 1.355 178.302 176.870 0.128 0.000 1.058 44 L CA -0.807 54.101 54.840 0.113 0.000 0.809 44 L CB 0.845 42.935 42.059 0.052 0.000 1.179 44 L HN 0.630 nan 8.230 nan 0.000 0.429 45 R N 1.396 121.951 120.500 0.092 0.000 1.906 45 R HA 0.236 4.576 4.340 -0.000 0.000 0.186 45 R C 0.526 176.855 176.300 0.049 0.000 1.615 45 R CA 0.665 56.805 56.100 0.067 0.000 1.265 45 R CB -0.279 30.048 30.300 0.044 0.000 0.976 45 R HN 0.693 nan 8.270 nan 0.000 0.487 46 T N -0.879 113.687 114.554 0.020 0.000 2.943 46 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 46 T C -0.133 174.566 174.700 -0.002 0.000 1.015 46 T CA -0.699 61.407 62.100 0.010 0.000 1.042 46 T CB 1.938 70.804 68.868 -0.003 0.000 1.055 46 T HN -0.066 nan 8.240 nan 0.000 0.500 47 V N 2.260 122.175 119.914 0.002 0.000 2.447 47 V HA 0.556 4.676 4.120 -0.000 0.000 0.292 47 V C -0.540 175.543 176.094 -0.017 0.000 1.021 47 V CA -0.685 61.610 62.300 -0.008 0.000 0.850 47 V CB 1.423 33.247 31.823 0.002 0.000 1.005 47 V HN 1.135 nan 8.190 nan 0.000 0.426 48 S N 5.436 121.123 115.700 -0.021 0.000 2.521 48 S HA 0.716 5.186 4.470 -0.000 0.000 0.295 48 S C -0.441 174.083 174.600 -0.125 0.000 1.098 48 S CA -0.711 57.464 58.200 -0.040 0.000 0.999 48 S CB 1.836 65.041 63.200 0.008 0.000 1.034 48 S HN 0.504 nan 8.310 nan 0.000 0.483 49 L N 2.208 123.328 121.223 -0.171 0.000 2.439 49 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 49 L C 1.292 177.982 176.870 -0.300 0.000 1.179 49 L CA -0.434 54.233 54.840 -0.288 0.000 0.828 49 L CB 0.076 41.958 42.059 -0.295 0.000 1.106 49 L HN 0.829 nan 8.230 nan 0.000 0.467 50 G N 0.493 109.055 108.800 -0.396 0.000 2.616 50 G HA2 0.364 4.324 3.960 -0.000 0.000 0.268 50 G HA3 0.364 4.324 3.960 -0.000 0.000 0.268 50 G C 0.843 175.640 174.900 -0.172 0.000 1.213 50 G CA 0.087 44.969 45.100 -0.364 0.000 0.926 50 G HN 0.834 nan 8.290 nan 0.000 0.523 51 A N -0.589 122.175 122.820 -0.093 0.000 1.969 51 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 51 A C 2.318 179.874 177.584 -0.047 0.000 1.169 51 A CA 2.109 54.118 52.037 -0.047 0.000 0.635 51 A CB -0.480 18.513 19.000 -0.012 0.000 0.810 51 A HN 1.045 nan 8.150 nan 0.000 0.445 52 G N -1.175 107.593 108.800 -0.054 0.000 2.986 52 G HA2 0.419 4.379 3.960 -0.000 0.000 0.213 52 G HA3 0.419 4.379 3.960 -0.000 0.000 0.213 52 G C 0.713 175.593 174.900 -0.034 0.000 1.156 52 G CA 0.559 45.639 45.100 -0.034 0.000 0.763 52 G HN 0.761 nan 8.290 nan 0.000 0.547 53 A N 0.435 123.213 122.820 -0.070 0.000 2.583 53 A HA 0.350 4.670 4.320 -0.000 0.000 0.231 53 A C 0.411 178.004 177.584 0.015 0.000 1.065 53 A CA 0.393 52.398 52.037 -0.053 0.000 0.760 53 A CB 0.246 19.109 19.000 -0.228 0.000 1.001 53 A HN 0.334 nan 8.150 nan 0.000 0.509 54 K N 0.179 120.648 120.400 0.114 0.000 2.118 54 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 54 K C -0.144 176.531 176.600 0.124 0.000 1.000 54 K CA -0.291 56.054 56.287 0.095 0.000 0.929 54 K CB 0.827 33.374 32.500 0.078 0.000 1.021 54 K HN 0.679 nan 8.250 nan 0.000 0.463 55 D N 2.927 123.366 120.400 0.064 0.000 2.948 55 D HA -0.064 4.576 4.640 -0.000 0.000 0.241 55 D C -0.396 175.945 176.300 0.068 0.000 1.198 55 D CA 0.110 54.145 54.000 0.059 0.000 0.926 55 D CB -0.187 40.629 40.800 0.027 0.000 1.151 55 D HN 0.468 nan 8.370 nan 0.000 0.441 56 E N -0.768 119.494 120.200 0.103 0.000 2.259 56 E HA 0.294 4.644 4.350 -0.000 0.000 0.257 56 E C -0.532 176.103 176.600 0.058 0.000 0.998 56 E CA -1.150 55.267 56.400 0.029 0.000 0.866 56 E CB 0.977 30.643 29.700 -0.057 0.000 1.220 56 E HN -0.027 nan 8.360 nan 0.000 0.415 57 L N 1.834 123.041 121.223 -0.027 0.000 2.455 57 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 57 L C -0.477 176.325 176.870 -0.113 0.000 1.174 57 L CA 0.576 55.409 54.840 -0.010 0.000 0.869 57 L CB 0.064 42.108 42.059 -0.025 0.000 1.130 57 L HN 0.461 nan 8.230 nan 0.000 0.474 58 H N 6.323 125.385 119.070 -0.014 0.000 2.589 58 H HA 0.441 4.997 4.556 -0.000 0.000 0.335 58 H C -0.726 174.595 175.328 -0.012 0.000 1.019 58 H CA -0.524 55.514 56.048 -0.017 0.000 1.213 58 H CB 1.526 31.272 29.762 -0.027 0.000 1.472 58 H HN 0.455 nan 8.280 nan 0.000 0.508 59 I N 3.733 124.341 120.570 0.062 0.000 2.406 59 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 59 I C -0.100 176.043 176.117 0.042 0.000 0.999 59 I CA -0.945 60.382 61.300 0.044 0.000 1.124 59 I CB 2.132 40.143 38.000 0.018 0.000 1.289 59 I HN 0.156 nan 8.210 nan 0.000 0.441 60 V N 5.957 125.894 119.914 0.038 0.000 2.370 60 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 60 V C 0.039 176.140 176.094 0.011 0.000 1.029 60 V CA -0.529 61.786 62.300 0.025 0.000 0.870 60 V CB 1.477 33.311 31.823 0.017 0.000 0.984 60 V HN 0.711 nan 8.190 nan 0.000 0.451 61 E N 3.050 123.253 120.200 0.006 0.000 2.214 61 E HA 0.770 5.120 4.350 -0.000 0.000 0.274 61 E C -0.660 175.931 176.600 -0.015 0.000 0.977 61 E CA -0.645 55.754 56.400 -0.002 0.000 0.827 61 E CB 1.851 31.553 29.700 0.003 0.000 1.130 61 E HN 0.824 nan 8.360 nan 0.000 0.394 62 A N 3.781 126.582 122.820 -0.032 0.000 2.371 62 A HA 0.428 4.748 4.320 -0.000 0.000 0.311 62 A C -0.952 176.616 177.584 -0.027 0.000 1.068 62 A CA -0.585 51.423 52.037 -0.049 0.000 0.744 62 A CB 1.477 20.397 19.000 -0.134 0.000 1.239 62 A HN 0.676 nan 8.150 nan 0.000 0.435 63 E N 0.779 120.974 120.200 -0.009 0.000 2.182 63 E HA 0.610 4.960 4.350 -0.000 0.000 0.258 63 E C -0.869 175.744 176.600 0.023 0.000 0.879 63 E CA -0.366 56.040 56.400 0.009 0.000 0.754 63 E CB 1.661 31.370 29.700 0.016 0.000 1.162 63 E HN 0.940 nan 8.360 nan 0.000 0.419 64 A N 3.907 126.742 122.820 0.025 0.000 2.604 64 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 64 A C -0.386 177.224 177.584 0.043 0.000 1.067 64 A CA -0.920 51.140 52.037 0.037 0.000 0.683 64 A CB 1.186 20.209 19.000 0.037 0.000 1.281 64 A HN 0.643 nan 8.150 nan 0.000 0.407 65 M N 1.492 121.120 119.600 0.046 0.000 2.240 65 M HA 0.351 4.831 4.480 -0.000 0.000 0.333 65 M C 0.224 176.564 176.300 0.067 0.000 1.110 65 M CA -0.284 55.044 55.300 0.047 0.000 1.173 65 M CB -0.193 32.427 32.600 0.034 0.000 1.458 65 M HN 0.859 nan 8.290 nan 0.000 0.458 66 N N 1.102 119.845 118.700 0.073 0.000 2.514 66 N HA 0.106 4.846 4.740 -0.000 0.000 0.299 66 N C 0.444 176.037 175.510 0.139 0.000 1.292 66 N CA -0.378 52.738 53.050 0.109 0.000 0.963 66 N CB -0.184 38.367 38.487 0.107 0.000 1.124 66 N HN 0.755 nan 8.380 nan 0.000 0.580 67 Y N 0.343 120.662 120.300 0.032 0.000 2.049 67 Y HA -0.111 4.439 4.550 -0.000 0.000 0.277 67 Y C 0.524 176.438 175.900 0.023 0.000 1.143 67 Y CA 1.902 60.018 58.100 0.027 0.000 1.115 67 Y CB -0.804 37.671 38.460 0.025 0.000 0.975 67 Y HN 0.608 nan 8.280 nan 0.000 0.487 68 E N 1.044 121.241 120.200 -0.006 0.000 3.265 68 E HA 0.154 4.504 4.350 -0.000 0.000 0.262 68 E C 1.596 178.149 176.600 -0.079 0.000 1.480 68 E CA 0.751 57.086 56.400 -0.108 0.000 1.548 68 E CB -1.305 28.400 29.700 0.009 0.000 1.330 68 E HN 0.631 nan 8.360 nan 0.000 0.431 69 G N 0.634 109.373 108.800 -0.102 0.000 2.650 69 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.245 69 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.245 69 G C 0.719 175.609 174.900 -0.017 0.000 1.044 69 G CA 1.060 46.126 45.100 -0.057 0.000 0.669 69 G HN 0.665 nan 8.290 nan 0.000 0.548 70 S N 2.328 118.025 115.700 -0.004 0.000 2.565 70 S HA 0.650 5.120 4.470 -0.000 0.000 0.274 70 S C -1.732 172.882 174.600 0.022 0.000 1.309 70 S CA -0.861 57.344 58.200 0.008 0.000 1.043 70 S CB 2.532 65.737 63.200 0.009 0.000 0.939 70 S HN 0.479 nan 8.310 nan 0.000 0.504 71 P HA 0.374 nan 4.420 nan 0.000 0.271 71 P C -0.209 177.109 177.300 0.030 0.000 1.233 71 P CA -0.372 62.745 63.100 0.028 0.000 0.789 71 P CB 0.302 32.017 31.700 0.025 0.000 0.951 72 I N -3.721 116.869 120.570 0.033 0.000 3.149 72 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 72 I C -1.391 174.743 176.117 0.028 0.000 1.343 72 I CA -1.467 59.853 61.300 0.032 0.000 0.955 72 I CB 2.428 40.452 38.000 0.041 0.000 1.309 72 I HN 0.092 nan 8.210 nan 0.000 0.478 73 K N 2.205 122.620 120.400 0.026 0.000 2.292 73 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 73 K C -1.268 175.347 176.600 0.024 0.000 0.940 73 K CA -0.829 55.470 56.287 0.019 0.000 0.811 73 K CB 2.890 35.400 32.500 0.015 0.000 1.120 73 K HN 0.434 nan 8.250 nan 0.000 0.428 74 V N 1.196 121.120 119.914 0.017 0.000 2.960 74 V HA 0.363 4.483 4.120 -0.000 0.000 0.315 74 V C -0.280 175.827 176.094 0.021 0.000 1.087 74 V CA -0.919 61.399 62.300 0.031 0.000 0.982 74 V CB 2.268 34.119 31.823 0.047 0.000 1.039 74 V HN 0.752 nan 8.190 nan 0.000 0.437 75 T N 3.572 118.151 114.554 0.042 0.000 2.743 75 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 75 T C 1.011 175.747 174.700 0.061 0.000 0.972 75 T CA -0.247 61.877 62.100 0.040 0.000 0.967 75 T CB 0.856 69.748 68.868 0.041 0.000 0.926 75 T HN 0.444 nan 8.240 nan 0.000 0.459 76 L N 1.782 123.027 121.223 0.038 0.000 2.102 76 L HA 0.456 4.796 4.340 -0.000 0.000 0.202 76 L C 1.215 178.131 176.870 0.077 0.000 1.076 76 L CA 0.311 55.188 54.840 0.062 0.000 0.761 76 L CB -0.121 41.933 42.059 -0.009 0.000 0.921 76 L HN 0.652 nan 8.230 nan 0.000 0.444 77 A N -1.119 121.731 122.820 0.050 0.000 2.604 77 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 77 A C -0.943 176.667 177.584 0.043 0.000 1.067 77 A CA -0.366 51.700 52.037 0.048 0.000 0.683 77 A CB 1.344 20.369 19.000 0.042 0.000 1.281 77 A HN -0.078 nan 8.150 nan 0.000 0.407 78 T N 2.366 116.945 114.554 0.041 0.000 2.833 78 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 78 T C -0.365 174.362 174.700 0.045 0.000 1.015 78 T CA -0.135 61.992 62.100 0.044 0.000 0.963 78 T CB 0.119 69.007 68.868 0.034 0.000 0.955 78 T HN 0.486 nan 8.240 nan 0.000 0.449 79 L N 2.305 123.568 121.223 0.065 0.000 2.286 79 L HA 0.802 5.142 4.340 -0.000 0.000 0.265 79 L C -0.214 176.702 176.870 0.077 0.000 1.012 79 L CA -1.273 53.597 54.840 0.050 0.000 0.818 79 L CB 1.928 43.994 42.059 0.012 0.000 1.337 79 L HN 0.457 nan 8.230 nan 0.000 0.438 80 K N 0.628 121.052 120.400 0.041 0.000 2.579 80 K HA 0.154 4.474 4.320 -0.000 0.000 0.283 80 K C 0.051 176.659 176.600 0.012 0.000 1.069 80 K CA -0.535 55.784 56.287 0.053 0.000 0.977 80 K CB 1.427 33.956 32.500 0.049 0.000 1.334 80 K HN 0.512 nan 8.250 nan 0.000 0.462 81 M N 2.305 121.903 119.600 -0.003 0.000 2.128 81 M HA -0.203 4.277 4.480 -0.000 0.000 0.253 81 M C 1.342 177.636 176.300 -0.010 0.000 1.079 81 M CA 2.866 58.153 55.300 -0.023 0.000 1.082 81 M CB -0.265 32.320 32.600 -0.025 0.000 1.335 81 M HN 0.619 nan 8.290 nan 0.000 0.401 82 S N -2.524 113.177 115.700 0.001 0.000 2.605 82 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 82 S C 1.218 175.819 174.600 0.002 0.000 0.958 82 S CA 0.193 58.394 58.200 0.001 0.000 0.919 82 S CB -0.008 63.195 63.200 0.004 0.000 0.780 82 S HN 0.318 nan 8.310 nan 0.000 0.507 83 V N -0.019 119.897 119.914 0.003 0.000 3.177 83 V HA 0.398 4.518 4.120 -0.000 0.000 0.219 83 V C 0.185 176.280 176.094 0.002 0.000 1.344 83 V CA 0.250 62.553 62.300 0.004 0.000 1.324 83 V CB 0.499 32.327 31.823 0.009 0.000 1.165 83 V HN 0.539 nan 8.190 nan 0.000 0.510 84 Q N -0.056 119.745 119.800 0.001 0.000 3.345 84 Q HA 0.265 4.605 4.340 -0.000 0.000 0.204 84 Q C -2.548 173.446 176.000 -0.011 0.000 0.847 84 Q CA -1.073 54.728 55.803 -0.002 0.000 0.780 84 Q CB 2.403 31.144 28.738 0.005 0.000 1.426 84 Q HN 0.205 nan 8.270 nan 0.000 0.460 85 P HA -0.032 nan 4.420 nan 0.000 0.217 85 P C -0.277 176.999 177.300 -0.040 0.000 1.151 85 P CA 1.002 64.077 63.100 -0.042 0.000 0.828 85 P CB 0.438 32.114 31.700 -0.039 0.000 0.788 86 T N -0.499 114.042 114.554 -0.022 0.000 2.841 86 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 86 T C -0.864 173.835 174.700 -0.003 0.000 1.000 86 T CA -0.502 61.590 62.100 -0.014 0.000 0.977 86 T CB 2.099 70.961 68.868 -0.010 0.000 0.979 86 T HN -0.413 nan 8.240 nan 0.000 0.446 87 V N 2.265 122.181 119.914 0.004 0.000 2.531 87 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 87 V C -0.238 175.870 176.094 0.024 0.000 1.034 87 V CA -0.622 61.688 62.300 0.017 0.000 0.865 87 V CB 2.111 33.949 31.823 0.025 0.000 0.995 87 V HN 0.922 nan 8.190 nan 0.000 0.424 88 S N 4.784 120.500 115.700 0.027 0.000 2.442 88 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 88 S C 0.734 175.365 174.600 0.051 0.000 1.131 88 S CA -0.644 57.576 58.200 0.033 0.000 1.092 88 S CB 0.915 64.128 63.200 0.022 0.000 0.998 88 S HN 0.602 nan 8.310 nan 0.000 0.478 89 L N 4.313 125.583 121.223 0.078 0.000 2.375 89 L HA 0.309 4.649 4.340 -0.000 0.000 0.215 89 L C 1.951 178.867 176.870 0.077 0.000 1.108 89 L CA 0.425 55.336 54.840 0.118 0.000 0.830 89 L CB -0.604 41.593 42.059 0.229 0.000 0.959 89 L HN 0.959 nan 8.230 nan 0.000 0.457 90 G N 0.001 108.838 108.800 0.061 0.000 2.157 90 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.248 90 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.248 90 G C 0.712 175.637 174.900 0.042 0.000 0.979 90 G CA 0.047 45.167 45.100 0.034 0.000 0.650 90 G HN 0.824 nan 8.290 nan 0.000 0.529 91 G N -1.092 107.759 108.800 0.085 0.000 2.797 91 G HA2 0.045 4.005 3.960 -0.000 0.000 0.192 91 G HA3 0.045 4.005 3.960 -0.000 0.000 0.192 91 G C -0.085 174.903 174.900 0.146 0.000 1.101 91 G CA 0.110 45.268 45.100 0.096 0.000 0.930 91 G HN 1.455 nan 8.290 nan 0.000 0.512 92 F N 2.054 122.017 119.950 0.022 0.000 2.438 92 F HA 0.468 4.995 4.527 -0.000 0.000 0.360 92 F C 0.860 176.673 175.800 0.021 0.000 1.118 92 F CA -0.684 57.329 58.000 0.021 0.000 1.164 92 F CB 0.505 39.518 39.000 0.022 0.000 1.131 92 F HN 0.403 nan 8.300 nan 0.000 0.527 93 E N 6.721 127.199 120.200 0.463 0.000 2.195 93 E HA 0.635 4.985 4.350 -0.000 0.000 0.271 93 E C -1.158 175.590 176.600 0.246 0.000 0.923 93 E CA -0.900 55.653 56.400 0.254 0.000 0.790 93 E CB 2.743 32.540 29.700 0.162 0.000 1.155 93 E HN 0.533 nan 8.360 nan 0.000 0.402 94 I N 1.309 121.951 120.570 0.119 0.000 2.619 94 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 94 I C -0.495 175.684 176.117 0.103 0.000 1.100 94 I CA -1.038 60.319 61.300 0.096 0.000 1.043 94 I CB 2.546 40.548 38.000 0.004 0.000 1.239 94 I HN 0.473 nan 8.210 nan 0.000 0.420 95 T N 5.243 119.865 114.554 0.112 0.000 2.814 95 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 95 T C -2.384 172.384 174.700 0.113 0.000 0.956 95 T CA -1.100 61.073 62.100 0.122 0.000 1.123 95 T CB 0.346 69.277 68.868 0.106 0.000 0.902 95 T HN 0.251 nan 8.240 nan 0.000 0.528 96 P HA 0.169 nan 4.420 nan 0.000 0.268 96 P C -2.080 175.247 177.300 0.045 0.000 1.208 96 P CA -1.015 62.142 63.100 0.095 0.000 0.777 96 P CB -0.215 31.506 31.700 0.036 0.000 0.875 97 P HA 0.255 nan 4.420 nan 0.000 0.281 97 P C -1.250 176.089 177.300 0.066 0.000 1.249 97 P CA -0.098 63.008 63.100 0.011 0.000 0.810 97 P CB 1.126 32.817 31.700 -0.014 0.000 1.008 98 V N 2.049 122.028 119.914 0.108 0.000 2.888 98 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 98 V C -1.009 175.153 176.094 0.112 0.000 1.114 98 V CA -0.772 61.590 62.300 0.104 0.000 0.940 98 V CB 2.566 34.448 31.823 0.098 0.000 1.021 98 V HN 0.298 nan 8.190 nan 0.000 0.426 99 V N 7.111 127.060 119.914 0.059 0.000 2.448 99 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 99 V C -0.359 175.743 176.094 0.013 0.000 1.025 99 V CA -0.547 61.747 62.300 -0.010 0.000 0.859 99 V CB 1.583 33.366 31.823 -0.066 0.000 0.988 99 V HN 0.689 nan 8.190 nan 0.000 0.431 100 L N 6.538 127.804 121.223 0.072 0.000 2.307 100 L HA 0.823 5.163 4.340 -0.000 0.000 0.284 100 L C 0.087 176.992 176.870 0.058 0.000 1.023 100 L CA -0.439 54.457 54.840 0.094 0.000 0.810 100 L CB 1.493 43.668 42.059 0.193 0.000 1.231 100 L HN 0.820 nan 8.230 nan 0.000 0.423 101 R N 2.230 122.746 120.500 0.026 0.000 2.716 101 R HA 0.622 4.962 4.340 -0.000 0.000 0.271 101 R C -2.013 174.299 176.300 0.019 0.000 1.028 101 R CA -1.063 55.048 56.100 0.018 0.000 0.883 101 R CB 1.180 31.477 30.300 -0.005 0.000 1.250 101 R HN 0.212 nan 8.270 nan 0.000 0.465 102 L N 2.296 123.532 121.223 0.022 0.000 2.276 102 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 102 L C 1.204 178.080 176.870 0.009 0.000 1.061 102 L CA 0.020 54.876 54.840 0.027 0.000 0.807 102 L CB 1.456 43.540 42.059 0.043 0.000 1.177 102 L HN 0.914 nan 8.230 nan 0.000 0.429 103 K N 2.776 123.179 120.400 0.005 0.000 2.314 103 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 103 K C -0.253 176.335 176.600 -0.020 0.000 1.045 103 K CA 0.501 56.786 56.287 -0.004 0.000 0.988 103 K CB 0.301 32.801 32.500 0.000 0.000 0.783 103 K HN 0.739 nan 8.250 nan 0.000 0.484 104 C N -1.951 117.327 119.300 -0.038 0.000 3.199 104 C HA 0.783 5.243 4.460 -0.000 0.000 0.392 104 C C -0.345 174.542 174.990 -0.172 0.000 1.050 104 C CA -0.309 58.660 59.018 -0.082 0.000 1.222 104 C CB 0.927 28.622 27.740 -0.075 0.000 1.595 104 C HN 0.522 nan 8.230 nan 0.000 0.560 105 G N 2.618 111.272 108.800 -0.244 0.000 3.014 105 G HA2 0.399 4.359 3.960 -0.000 0.000 0.683 105 G HA3 0.399 4.359 3.960 -0.000 0.000 0.683 105 G C 0.291 175.070 174.900 -0.202 0.000 1.271 105 G CA 0.286 45.063 45.100 -0.538 0.000 0.843 105 G HN 2.369 nan 8.290 nan 0.000 0.612 106 S N 1.332 116.967 115.700 -0.109 0.000 2.359 106 S HA 0.334 4.804 4.470 -0.000 0.000 0.223 106 S C 2.253 176.935 174.600 0.137 0.000 1.039 106 S CA 1.834 60.059 58.200 0.043 0.000 1.042 106 S CB -0.560 62.672 63.200 0.053 0.000 0.915 106 S HN 2.938 nan 8.310 nan 0.000 0.439 107 G N 1.540 110.554 108.800 0.357 0.000 2.627 107 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 107 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 107 G C -3.109 171.794 174.900 0.006 0.000 1.331 107 G CA -0.487 44.694 45.100 0.136 0.000 0.891 107 G HN 0.598 nan 8.290 nan 0.000 0.539 108 P HA 0.523 nan 4.420 nan 0.000 0.274 108 P C -0.527 176.607 177.300 -0.277 0.000 1.237 108 P CA -0.200 62.815 63.100 -0.143 0.000 0.793 108 P CB 1.520 33.127 31.700 -0.156 0.000 0.977 109 V N 2.792 122.567 119.914 -0.232 0.000 2.443 109 V HA 0.230 4.350 4.120 -0.000 0.000 0.293 109 V C 0.162 176.144 176.094 -0.187 0.000 1.021 109 V CA -0.648 61.504 62.300 -0.248 0.000 0.848 109 V CB 0.924 32.679 31.823 -0.113 0.000 0.998 109 V HN 0.591 nan 8.190 nan 0.000 0.424 110 H N 4.675 123.675 119.070 -0.118 0.000 2.505 110 H HA 0.646 5.202 4.556 -0.000 0.000 0.351 110 H C -0.295 174.940 175.328 -0.154 0.000 1.151 110 H CA -0.404 55.557 56.048 -0.146 0.000 1.339 110 H CB 1.600 31.279 29.762 -0.138 0.000 1.483 110 H HN 0.452 nan 8.280 nan 0.000 0.558 111 I N 1.019 121.540 120.570 -0.081 0.000 2.769 111 I HA 0.284 4.454 4.170 -0.000 0.000 0.298 111 I C -0.195 175.746 176.117 -0.292 0.000 1.128 111 I CA -0.711 60.499 61.300 -0.149 0.000 1.031 111 I CB 2.291 40.202 38.000 -0.150 0.000 1.235 111 I HN 0.593 nan 8.210 nan 0.000 0.423 112 S N 2.630 118.210 115.700 -0.201 0.000 2.638 112 S HA 1.018 5.488 4.470 -0.000 0.000 0.274 112 S C -0.536 174.044 174.600 -0.033 0.000 1.157 112 S CA -0.096 57.962 58.200 -0.237 0.000 0.826 112 S CB 2.796 65.898 63.200 -0.162 0.000 1.139 112 S HN 1.261 nan 8.310 nan 0.000 0.474 113 G N 0.305 109.132 108.800 0.045 0.000 2.455 113 G HA2 0.460 4.420 3.960 -0.000 0.000 0.223 113 G HA3 0.460 4.420 3.960 -0.000 0.000 0.223 113 G C -2.313 172.711 174.900 0.208 0.000 1.226 113 G CA -0.217 44.975 45.100 0.153 0.000 0.948 113 G HN 1.200 nan 8.290 nan 0.000 0.478 114 Q N -0.752 119.165 119.800 0.195 0.000 2.416 114 Q HA 0.596 4.936 4.340 -0.000 0.000 0.281 114 Q C -1.615 174.495 176.000 0.183 0.000 1.067 114 Q CA -1.068 54.855 55.803 0.200 0.000 0.809 114 Q CB 2.705 31.524 28.738 0.136 0.000 1.418 114 Q HN 0.577 nan 8.270 nan 0.000 0.411 115 H N 2.394 121.551 119.070 0.146 0.000 2.690 115 H HA 0.388 4.944 4.556 -0.000 0.000 0.289 115 H C -1.296 174.201 175.328 0.282 0.000 1.089 115 H CA -0.838 55.314 56.048 0.174 0.000 1.299 115 H CB 0.218 30.141 29.762 0.267 0.000 1.405 115 H HN 0.547 nan 8.280 nan 0.000 0.463 116 L N 6.324 127.758 121.223 0.350 0.000 2.260 116 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 116 L C -0.251 176.745 176.870 0.210 0.000 1.057 116 L CA -0.749 54.218 54.840 0.211 0.000 0.811 116 L CB 0.997 43.149 42.059 0.154 0.000 1.184 116 L HN 0.270 nan 8.230 nan 0.000 0.429 117 V N 2.435 122.450 119.914 0.168 0.000 3.019 117 V HA 0.870 4.990 4.120 -0.000 0.000 0.317 117 V C 0.518 176.621 176.094 0.015 0.000 1.094 117 V CA -0.234 62.142 62.300 0.126 0.000 1.000 117 V CB 1.659 33.607 31.823 0.208 0.000 1.060 117 V HN 1.065 nan 8.190 nan 0.000 0.443 118 A N 0.000 122.743 122.820 -0.128 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 118 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486