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 1ivl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGNSVS IScRASQSIG NRLFWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDLAVYFcQQ VSEWPFTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.081 0.000 0.688 2 I N 1.206 121.757 120.570 -0.033 0.000 2.363 2 I HA 0.114 4.285 4.170 0.002 0.000 0.292 2 I C 0.685 176.786 176.117 -0.028 0.000 1.075 2 I CA 0.146 61.434 61.300 -0.021 0.000 1.333 2 I CB 0.293 38.282 38.000 -0.018 0.000 1.415 2 I HN 0.090 nan 8.210 nan 0.000 0.502 3 E N 5.419 125.614 120.200 -0.009 0.000 2.301 3 E HA 0.436 4.787 4.350 0.002 0.000 0.275 3 E C -1.090 175.514 176.600 0.008 0.000 1.030 3 E CA -0.639 55.761 56.400 -0.001 0.000 0.852 3 E CB 1.169 30.875 29.700 0.010 0.000 1.060 3 E HN 0.266 nan 8.360 nan 0.000 0.401 4 L N 2.654 123.884 121.223 0.013 0.000 2.333 4 L HA 0.368 4.709 4.340 0.002 0.000 0.280 4 L C -0.426 176.473 176.870 0.048 0.000 1.004 4 L CA -0.328 54.523 54.840 0.020 0.000 0.820 4 L CB 1.726 43.776 42.059 -0.015 0.000 1.247 4 L HN 0.479 nan 8.230 nan 0.000 0.416 5 T N 3.088 117.677 114.554 0.058 0.000 2.779 5 T HA 0.536 4.887 4.350 0.002 0.000 0.280 5 T C -0.204 174.548 174.700 0.086 0.000 0.987 5 T CA -0.559 61.581 62.100 0.067 0.000 0.966 5 T CB 1.510 70.413 68.868 0.058 0.000 0.933 5 T HN 0.413 nan 8.240 nan 0.000 0.442 6 Q N 1.417 121.272 119.800 0.091 0.000 2.266 6 Q HA 0.706 5.047 4.340 0.002 0.000 0.261 6 Q C -0.744 175.314 176.000 0.097 0.000 0.985 6 Q CA -0.635 55.239 55.803 0.119 0.000 0.873 6 Q CB 1.907 30.718 28.738 0.121 0.000 1.306 6 Q HN 0.637 nan 8.270 nan 0.000 0.447 7 S N 1.833 117.600 115.700 0.112 0.000 2.536 7 S HA 0.614 5.085 4.470 0.002 0.000 0.271 7 S C -2.616 172.025 174.600 0.068 0.000 1.134 7 S CA -1.297 56.949 58.200 0.075 0.000 0.897 7 S CB 1.425 64.664 63.200 0.066 0.000 1.094 7 S HN 0.418 nan 8.310 nan 0.000 0.473 8 P HA 0.369 nan 4.420 nan 0.000 0.297 8 P C 0.486 177.804 177.300 0.030 0.000 1.303 8 P CA -0.260 62.859 63.100 0.031 0.000 0.753 8 P CB 0.481 32.192 31.700 0.018 0.000 1.281 9 A N 0.011 122.844 122.820 0.022 0.000 1.840 9 A HA 0.064 4.385 4.320 0.002 0.000 0.214 9 A C 1.199 178.792 177.584 0.014 0.000 1.198 9 A CA 2.210 54.256 52.037 0.015 0.000 0.608 9 A CB -1.459 17.550 19.000 0.016 0.000 0.839 9 A HN 0.741 nan 8.150 nan 0.000 0.443 10 T N -2.424 112.139 114.554 0.016 0.000 2.906 10 T HA 0.646 4.997 4.350 0.002 0.000 0.295 10 T C -0.660 174.048 174.700 0.014 0.000 1.075 10 T CA -0.270 61.842 62.100 0.020 0.000 1.005 10 T CB 1.399 70.279 68.868 0.020 0.000 1.136 10 T HN 0.970 nan 8.240 nan 0.000 0.498 11 L N -1.310 119.921 121.223 0.013 0.000 2.409 11 L HA 0.957 5.298 4.340 0.002 0.000 0.255 11 L C -0.924 175.949 176.870 0.004 0.000 1.027 11 L CA -0.967 53.874 54.840 0.002 0.000 0.834 11 L CB 2.072 44.124 42.059 -0.011 0.000 1.426 11 L HN 0.706 nan 8.230 nan 0.000 0.411 12 S N 0.726 116.424 115.700 -0.003 0.000 2.561 12 S HA 0.873 5.344 4.470 0.002 0.000 0.303 12 S C -0.671 173.922 174.600 -0.011 0.000 1.110 12 S CA -0.408 57.791 58.200 -0.002 0.000 1.034 12 S CB 1.654 64.855 63.200 0.001 0.000 1.010 12 S HN 0.800 nan 8.310 nan 0.000 0.482 13 V N 1.544 121.450 119.914 -0.013 0.000 3.160 13 V HA 0.873 4.994 4.120 0.002 0.000 0.310 13 V C -0.185 175.899 176.094 -0.017 0.000 1.181 13 V CA -1.043 61.244 62.300 -0.021 0.000 1.047 13 V CB 1.385 33.187 31.823 -0.036 0.000 1.068 13 V HN 0.807 nan 8.190 nan 0.000 0.441 14 T N -1.019 113.522 114.554 -0.021 0.000 2.895 14 T HA 0.717 5.068 4.350 0.002 0.000 0.283 14 T C -2.896 171.790 174.700 -0.024 0.000 1.014 14 T CA -2.199 59.890 62.100 -0.017 0.000 1.037 14 T CB 1.280 70.139 68.868 -0.016 0.000 1.006 14 T HN 0.679 nan 8.240 nan 0.000 0.468 15 P HA 0.285 nan 4.420 nan 0.000 0.265 15 P C 1.218 178.497 177.300 -0.034 0.000 1.187 15 P CA 1.158 64.242 63.100 -0.027 0.000 0.766 15 P CB 0.151 31.840 31.700 -0.019 0.000 0.820 16 G N 0.942 109.714 108.800 -0.047 0.000 2.241 16 G HA2 -0.236 3.725 3.960 0.002 0.000 0.244 16 G HA3 -0.236 3.725 3.960 0.002 0.000 0.244 16 G C 0.599 175.465 174.900 -0.056 0.000 0.998 16 G CA -0.195 44.875 45.100 -0.050 0.000 0.621 16 G HN 0.633 nan 8.290 nan 0.000 0.519 17 N N 0.720 119.386 118.700 -0.056 0.000 2.424 17 N HA 0.599 5.340 4.740 0.002 0.000 0.257 17 N C 0.097 175.559 175.510 -0.080 0.000 1.250 17 N CA 0.381 53.396 53.050 -0.059 0.000 0.946 17 N CB 1.131 39.588 38.487 -0.049 0.000 1.175 17 N HN 0.205 nan 8.380 nan 0.000 0.477 18 S N -0.362 115.289 115.700 -0.080 0.000 2.651 18 S HA 0.670 5.141 4.470 0.002 0.000 0.291 18 S C -0.752 173.786 174.600 -0.103 0.000 1.141 18 S CA -0.587 57.552 58.200 -0.101 0.000 1.027 18 S CB 1.448 64.594 63.200 -0.089 0.000 1.043 18 S HN 0.299 nan 8.310 nan 0.000 0.530 19 V N 1.515 121.350 119.914 -0.132 0.000 3.012 19 V HA 0.633 4.754 4.120 0.002 0.000 0.307 19 V C -1.092 174.909 176.094 -0.155 0.000 1.166 19 V CA -0.433 61.786 62.300 -0.134 0.000 0.974 19 V CB 2.700 34.434 31.823 -0.149 0.000 1.040 19 V HN 0.842 nan 8.190 nan 0.000 0.428 20 S N 4.507 120.127 115.700 -0.132 0.000 2.557 20 S HA 0.727 5.198 4.470 0.002 0.000 0.291 20 S C -0.978 173.548 174.600 -0.123 0.000 1.116 20 S CA -0.357 57.765 58.200 -0.130 0.000 0.992 20 S CB 1.476 64.629 63.200 -0.078 0.000 1.028 20 S HN 0.514 nan 8.310 nan 0.000 0.484 21 I N 2.777 123.246 120.570 -0.169 0.000 2.465 21 I HA 0.469 4.640 4.170 0.002 0.000 0.291 21 I C 0.018 176.167 176.117 0.054 0.000 1.014 21 I CA -0.369 60.868 61.300 -0.105 0.000 1.093 21 I CB 2.129 39.981 38.000 -0.248 0.000 1.267 21 I HN 0.661 nan 8.210 nan 0.000 0.431 22 S N 5.082 120.896 115.700 0.191 0.000 2.568 22 S HA 0.715 5.186 4.470 0.002 0.000 0.302 22 S C -0.908 173.931 174.600 0.398 0.000 1.082 22 S CA -0.627 57.750 58.200 0.294 0.000 1.009 22 S CB 2.041 65.337 63.200 0.161 0.000 1.069 22 S HN 0.783 nan 8.310 nan 0.000 0.500 23 c N 2.780 121.619 118.600 0.398 0.000 2.599 23 c HA 0.772 5.343 4.570 0.002 0.000 0.354 23 c C -1.312 172.928 174.090 0.251 0.000 1.092 23 c CA -0.368 56.104 56.329 0.239 0.000 1.280 23 c CB 0.423 42.928 42.510 -0.008 0.000 1.829 23 c HN 1.025 nan 8.230 nan 0.000 0.454 24 R N 3.694 124.295 120.500 0.167 0.000 2.343 24 R HA 0.733 5.074 4.340 0.002 0.000 0.320 24 R C 0.015 176.392 176.300 0.128 0.000 0.956 24 R CA 0.059 56.250 56.100 0.151 0.000 0.836 24 R CB 1.627 31.982 30.300 0.091 0.000 1.151 24 R HN 0.946 nan 8.270 nan 0.000 0.450 25 A N 1.421 124.343 122.820 0.170 0.000 2.354 25 A HA 0.271 4.592 4.320 0.002 0.000 0.269 25 A C 0.948 178.576 177.584 0.073 0.000 1.109 25 A CA -0.078 52.026 52.037 0.112 0.000 0.800 25 A CB 0.488 19.586 19.000 0.162 0.000 1.045 25 A HN 0.893 nan 8.150 nan 0.000 0.489 26 S N 1.353 117.081 115.700 0.045 0.000 2.515 26 S HA 0.008 4.479 4.470 0.002 0.000 0.231 26 S C 0.565 175.185 174.600 0.033 0.000 0.987 26 S CA 0.857 59.078 58.200 0.034 0.000 0.936 26 S CB -0.230 62.984 63.200 0.023 0.000 0.766 26 S HN 0.760 nan 8.310 nan 0.000 0.528 27 Q N 0.346 120.171 119.800 0.041 0.000 2.456 27 Q HA 0.506 4.846 4.340 0.002 0.000 0.284 27 Q C -1.189 174.846 176.000 0.058 0.000 1.061 27 Q CA -0.618 55.208 55.803 0.039 0.000 0.799 27 Q CB 1.951 30.708 28.738 0.031 0.000 1.445 27 Q HN 0.175 nan 8.270 nan 0.000 0.411 28 S N 1.252 116.984 115.700 0.054 0.000 2.516 28 S HA 0.199 4.670 4.470 0.002 0.000 0.282 28 S C 0.476 175.126 174.600 0.084 0.000 1.286 28 S CA -0.123 58.120 58.200 0.072 0.000 1.066 28 S CB -0.045 63.185 63.200 0.051 0.000 0.884 28 S HN 0.589 nan 8.310 nan 0.000 0.491 29 I N 2.448 123.097 120.570 0.131 0.000 3.966 29 I HA 0.478 4.649 4.170 0.002 0.000 0.324 29 I C 0.923 177.127 176.117 0.145 0.000 1.517 29 I CA -0.232 61.129 61.300 0.102 0.000 1.117 29 I CB -0.516 37.506 38.000 0.038 0.000 1.190 29 I HN 0.842 nan 8.210 nan 0.000 0.466 30 G N 4.161 113.069 108.800 0.181 0.000 2.622 30 G HA2 -0.442 3.519 3.960 0.002 0.000 0.307 30 G HA3 -0.442 3.519 3.960 0.002 0.000 0.307 30 G C 0.435 175.511 174.900 0.292 0.000 1.226 30 G CA 0.933 46.140 45.100 0.179 0.000 0.997 30 G HN 0.779 nan 8.290 nan 0.000 0.551 31 N N 0.861 119.698 118.700 0.229 0.000 2.251 31 N HA 0.135 4.876 4.740 0.002 0.000 0.217 31 N C 0.870 176.508 175.510 0.214 0.000 1.124 31 N CA 0.144 53.361 53.050 0.279 0.000 0.843 31 N CB 0.176 38.809 38.487 0.245 0.000 1.024 31 N HN 0.644 nan 8.380 nan 0.000 0.501 32 R N 0.814 121.372 120.500 0.096 0.000 4.071 32 R HA 0.264 4.605 4.340 0.002 0.000 0.220 32 R C -0.848 175.297 176.300 -0.258 0.000 1.614 32 R CA -0.175 55.948 56.100 0.039 0.000 1.505 32 R CB 0.095 30.396 30.300 0.001 0.000 1.384 32 R HN 0.156 nan 8.270 nan 0.000 0.758 33 L N 2.031 123.102 121.223 -0.254 0.000 2.505 33 L HA 0.485 4.826 4.340 0.002 0.000 0.266 33 L C -1.670 175.117 176.870 -0.139 0.000 0.954 33 L CA -0.575 53.977 54.840 -0.480 0.000 0.852 33 L CB 1.616 43.039 42.059 -1.061 0.000 1.282 33 L HN 0.178 nan 8.230 nan 0.000 0.403 34 F N 2.888 122.467 119.950 -0.619 0.000 2.443 34 F HA 0.473 5.001 4.527 0.001 0.000 0.335 34 F C -0.306 175.136 175.800 -0.597 0.000 1.104 34 F CA -1.060 56.593 58.000 -0.578 0.000 1.013 34 F CB 1.555 40.187 39.000 -0.613 0.000 1.136 34 F HN 0.393 nan 8.300 nan 0.000 0.470 35 W N 2.728 123.848 121.300 -0.300 0.000 2.520 35 W HA 0.579 5.240 4.660 0.002 0.000 0.323 35 W C -1.112 175.179 176.519 -0.379 0.000 1.062 35 W CA -0.433 56.795 57.345 -0.195 0.000 1.215 35 W CB 1.164 30.595 29.460 -0.048 0.000 1.340 35 W HN 0.301 nan 8.180 nan 0.000 0.516 36 Y N 0.871 121.441 120.300 0.449 0.000 2.562 36 Y HA 0.405 4.956 4.550 0.001 0.000 0.343 36 Y C -0.116 175.927 175.900 0.238 0.000 1.025 36 Y CA -1.426 56.841 58.100 0.279 0.000 1.082 36 Y CB 1.960 40.566 38.460 0.244 0.000 1.264 36 Y HN 0.297 nan 8.280 nan 0.000 0.478 37 Q N 1.658 121.581 119.800 0.204 0.000 2.353 37 Q HA 0.465 4.806 4.340 0.002 0.000 0.268 37 Q C -1.758 174.210 176.000 -0.053 0.000 1.045 37 Q CA -0.850 54.865 55.803 -0.146 0.000 0.811 37 Q CB 1.773 30.364 28.738 -0.245 0.000 1.305 37 Q HN 0.770 nan 8.270 nan 0.000 0.447 38 Q N 2.779 122.519 119.800 -0.100 0.000 2.320 38 Q HA 0.271 4.612 4.340 0.002 0.000 0.268 38 Q C -0.281 175.669 176.000 -0.083 0.000 1.023 38 Q CA -0.306 55.475 55.803 -0.037 0.000 0.744 38 Q CB 1.725 30.498 28.738 0.058 0.000 1.246 38 Q HN 0.591 nan 8.270 nan 0.000 0.462 39 K N 0.375 120.729 120.400 -0.076 0.000 2.365 39 K HA 0.108 4.429 4.320 0.002 0.000 0.197 39 K C 0.675 177.223 176.600 -0.087 0.000 1.042 39 K CA 0.346 56.590 56.287 -0.071 0.000 0.987 39 K CB 0.586 33.058 32.500 -0.047 0.000 0.779 39 K HN 0.323 nan 8.250 nan 0.000 0.484 40 S N -0.937 114.702 115.700 -0.101 0.000 2.800 40 S HA 0.169 4.640 4.470 0.002 0.000 0.293 40 S C -1.632 172.868 174.600 -0.167 0.000 1.209 40 S CA -0.883 57.185 58.200 -0.219 0.000 0.884 40 S CB 0.553 63.629 63.200 -0.207 0.000 1.244 40 S HN 0.154 nan 8.310 nan 0.000 0.540 41 H N 2.816 121.881 119.070 -0.009 0.000 3.224 41 H HA 0.439 4.996 4.556 0.002 0.000 0.265 41 H C 0.407 175.719 175.328 -0.028 0.000 1.461 41 H CA 0.179 56.215 56.048 -0.020 0.000 1.509 41 H CB -1.170 28.581 29.762 -0.018 0.000 1.686 41 H HN 0.600 nan 8.280 nan 0.000 0.514 42 E N 0.119 120.349 120.200 0.050 0.000 2.447 42 E HA 0.386 4.737 4.350 0.002 0.000 0.279 42 E C -1.089 175.498 176.600 -0.020 0.000 1.053 42 E CA -1.047 55.358 56.400 0.008 0.000 0.840 42 E CB 0.914 30.610 29.700 -0.007 0.000 1.409 42 E HN 0.100 nan 8.360 nan 0.000 0.461 43 S N 2.199 117.882 115.700 -0.028 0.000 2.562 43 S HA 0.210 4.681 4.470 0.002 0.000 0.281 43 S C -1.979 172.594 174.600 -0.046 0.000 1.333 43 S CA -0.708 57.461 58.200 -0.052 0.000 1.052 43 S CB -0.017 63.164 63.200 -0.032 0.000 0.884 43 S HN 0.368 nan 8.310 nan 0.000 0.506 44 P HA 0.058 nan 4.420 nan 0.000 0.269 44 P C -0.533 176.821 177.300 0.090 0.000 1.209 44 P CA -0.285 62.797 63.100 -0.030 0.000 0.776 44 P CB 0.507 32.076 31.700 -0.219 0.000 0.876 45 R N 2.710 123.288 120.500 0.130 0.000 2.254 45 R HA 0.307 4.648 4.340 0.002 0.000 0.318 45 R C -0.568 175.864 176.300 0.219 0.000 1.031 45 R CA -0.885 55.290 56.100 0.125 0.000 0.905 45 R CB 0.316 30.633 30.300 0.028 0.000 1.050 45 R HN 0.359 nan 8.270 nan 0.000 0.456 46 L N 6.225 127.563 121.223 0.191 0.000 2.315 46 L HA 0.156 4.497 4.340 0.002 0.000 0.283 46 L C 0.214 177.037 176.870 -0.079 0.000 1.089 46 L CA 0.385 55.254 54.840 0.048 0.000 0.833 46 L CB 0.930 43.009 42.059 0.034 0.000 1.170 46 L HN 0.843 nan 8.230 nan 0.000 0.442 47 L N 4.837 125.983 121.223 -0.128 0.000 2.262 47 L HA 0.278 4.619 4.340 0.002 0.000 0.197 47 L C 0.125 176.908 176.870 -0.145 0.000 1.073 47 L CA 0.394 55.135 54.840 -0.165 0.000 0.800 47 L CB 0.193 42.133 42.059 -0.199 0.000 0.987 47 L HN 0.477 nan 8.230 nan 0.000 0.470 48 I N 0.053 120.542 120.570 -0.135 0.000 2.533 48 I HA 0.172 4.343 4.170 0.002 0.000 0.290 48 I C -0.609 175.293 176.117 -0.357 0.000 1.056 48 I CA -0.289 60.935 61.300 -0.126 0.000 1.057 48 I CB 2.061 40.101 38.000 0.067 0.000 1.240 48 I HN 0.016 nan 8.210 nan 0.000 0.423 49 K N 4.820 124.919 120.400 -0.502 0.000 2.207 49 K HA 0.593 4.914 4.320 0.002 0.000 0.255 49 K C -1.011 175.263 176.600 -0.544 0.000 0.941 49 K CA -0.709 54.933 56.287 -1.075 0.000 0.825 49 K CB 1.013 32.777 32.500 -1.226 0.000 1.119 49 K HN 0.410 nan 8.250 nan 0.000 0.430 50 Y N 1.133 121.285 120.300 -0.247 0.000 3.477 50 Y HA -0.327 4.224 4.550 0.002 0.000 0.216 50 Y C 0.989 176.912 175.900 0.038 0.000 1.296 50 Y CA 0.918 59.030 58.100 0.020 0.000 1.535 50 Y CB -2.447 36.020 38.460 0.012 0.000 1.482 50 Y HN 1.090 nan 8.280 nan 0.000 0.597 51 A N -1.763 121.110 122.820 0.088 0.000 2.097 51 A HA -0.349 3.972 4.320 0.002 0.000 0.229 51 A C 1.647 179.378 177.584 0.246 0.000 0.571 51 A CA 2.672 54.838 52.037 0.215 0.000 1.156 51 A CB -2.059 17.150 19.000 0.349 0.000 1.413 51 A HN 1.679 nan 8.150 nan 0.000 0.705 52 S N -1.434 114.367 115.700 0.168 0.000 2.820 52 S HA 0.404 4.875 4.470 0.002 0.000 0.265 52 S C 0.093 174.738 174.600 0.076 0.000 1.043 52 S CA 0.546 58.824 58.200 0.130 0.000 1.245 52 S CB 0.154 63.432 63.200 0.129 0.000 1.187 52 S HN 0.707 nan 8.310 nan 0.000 0.673 53 Q N 2.413 122.247 119.800 0.056 0.000 2.349 53 Q HA 0.503 4.844 4.340 0.002 0.000 0.254 53 Q C -0.787 175.199 176.000 -0.023 0.000 0.980 53 Q CA -0.184 55.634 55.803 0.024 0.000 0.924 53 Q CB 1.183 29.946 28.738 0.042 0.000 1.209 53 Q HN 0.251 nan 8.270 nan 0.000 0.445 54 S N 2.849 118.544 115.700 -0.007 0.000 2.564 54 S HA 0.183 4.654 4.470 0.002 0.000 0.278 54 S C 0.363 174.940 174.600 -0.037 0.000 1.333 54 S CA -0.596 57.592 58.200 -0.020 0.000 1.048 54 S CB 0.431 63.639 63.200 0.013 0.000 0.900 54 S HN 0.423 nan 8.310 nan 0.000 0.505 55 I N 2.703 123.236 120.570 -0.063 0.000 2.618 55 I HA 0.018 4.189 4.170 0.002 0.000 0.284 55 I C 1.187 177.289 176.117 -0.025 0.000 1.146 55 I CA 0.091 61.356 61.300 -0.058 0.000 1.425 55 I CB -0.063 37.891 38.000 -0.076 0.000 1.383 55 I HN 0.513 nan 8.210 nan 0.000 0.562 56 S N 4.682 120.373 115.700 -0.014 0.000 2.784 56 S HA 0.170 4.641 4.470 0.002 0.000 0.322 56 S C 1.241 175.843 174.600 0.002 0.000 1.234 56 S CA 1.068 59.267 58.200 -0.001 0.000 1.064 56 S CB -0.233 62.968 63.200 0.001 0.000 0.787 56 S HN 1.091 nan 8.310 nan 0.000 0.506 57 G N 3.312 112.119 108.800 0.011 0.000 2.176 57 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 57 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 57 G C 0.271 175.186 174.900 0.025 0.000 0.979 57 G CA 0.174 45.284 45.100 0.017 0.000 0.641 57 G HN 1.060 nan 8.290 nan 0.000 0.530 58 I N -0.356 120.227 120.570 0.021 0.000 2.720 58 I HA 0.652 4.823 4.170 0.002 0.000 0.287 58 I C -1.671 174.514 176.117 0.114 0.000 1.090 58 I CA -2.081 59.243 61.300 0.040 0.000 1.384 58 I CB 0.361 38.345 38.000 -0.027 0.000 1.420 58 I HN -0.094 nan 8.210 nan 0.000 0.575 59 P HA 0.037 nan 4.420 nan 0.000 0.267 59 P C 0.420 177.831 177.300 0.184 0.000 1.200 59 P CA -0.080 63.141 63.100 0.202 0.000 0.772 59 P CB 0.695 32.552 31.700 0.262 0.000 0.855 60 S N 2.570 118.319 115.700 0.081 0.000 2.515 60 S HA -0.140 4.331 4.470 0.002 0.000 0.231 60 S C 1.476 176.077 174.600 0.002 0.000 0.987 60 S CA 0.277 58.505 58.200 0.047 0.000 0.936 60 S CB -0.611 62.601 63.200 0.020 0.000 0.766 60 S HN 0.557 nan 8.310 nan 0.000 0.528 61 R N -0.009 120.456 120.500 -0.059 0.000 2.237 61 R HA 0.108 4.449 4.340 0.002 0.000 0.219 61 R C -0.418 175.718 176.300 -0.274 0.000 1.080 61 R CA 0.393 56.378 56.100 -0.193 0.000 0.995 61 R CB -0.554 29.569 30.300 -0.296 0.000 0.875 61 R HN 0.380 nan 8.270 nan 0.000 0.462 62 F N 2.023 121.942 119.950 -0.053 0.000 2.396 62 F HA 0.302 4.830 4.527 0.001 0.000 0.343 62 F C 0.531 176.283 175.800 -0.081 0.000 1.104 62 F CA -0.065 57.888 58.000 -0.079 0.000 1.161 62 F CB 1.627 40.595 39.000 -0.053 0.000 1.146 62 F HN 0.131 nan 8.300 nan 0.000 0.522 63 S N 1.279 117.018 115.700 0.066 0.000 2.588 63 S HA 0.897 5.368 4.470 0.002 0.000 0.269 63 S C -0.816 173.764 174.600 -0.034 0.000 1.157 63 S CA -0.787 57.426 58.200 0.023 0.000 0.824 63 S CB 1.600 64.803 63.200 0.005 0.000 1.126 63 S HN 0.933 nan 8.310 nan 0.000 0.464 64 G N 0.246 109.050 108.800 0.007 0.000 2.519 64 G HA2 0.766 4.727 3.960 0.002 0.000 0.307 64 G HA3 0.766 4.727 3.960 0.002 0.000 0.307 64 G C -0.736 174.233 174.900 0.115 0.000 1.266 64 G CA -0.439 44.686 45.100 0.041 0.000 0.970 64 G HN 1.618 nan 8.290 nan 0.000 0.481 65 S N -1.041 114.762 115.700 0.171 0.000 2.638 65 S HA 0.963 5.434 4.470 0.002 0.000 0.274 65 S C -0.180 174.555 174.600 0.224 0.000 1.157 65 S CA -0.245 58.052 58.200 0.161 0.000 0.826 65 S CB 1.808 65.054 63.200 0.077 0.000 1.139 65 S HN 2.579 nan 8.310 nan 0.000 0.474 66 G N -0.463 108.416 108.800 0.131 0.000 2.465 66 G HA2 0.423 4.384 3.960 0.002 0.000 0.681 66 G HA3 0.423 4.384 3.960 0.002 0.000 0.681 66 G C -0.804 174.112 174.900 0.028 0.000 1.340 66 G CA -0.213 44.854 45.100 -0.055 0.000 0.884 66 G HN 1.784 nan 8.290 nan 0.000 0.650 67 S N 0.232 115.812 115.700 -0.199 0.000 2.605 67 S HA 0.836 5.307 4.470 0.002 0.000 0.279 67 S C 0.671 175.206 174.600 -0.107 0.000 1.166 67 S CA 1.336 59.548 58.200 0.020 0.000 0.975 67 S CB 0.727 63.980 63.200 0.089 0.000 1.111 67 S HN 2.930 nan 8.310 nan 0.000 0.465 68 G N 3.357 112.171 108.800 0.025 0.000 2.130 68 G HA2 -0.153 3.808 3.960 0.002 0.000 0.222 68 G HA3 -0.153 3.808 3.960 0.002 0.000 0.222 68 G C 0.737 175.659 174.900 0.037 0.000 1.694 68 G CA 0.928 46.033 45.100 0.008 0.000 1.432 68 G HN 1.734 nan 8.290 nan 0.000 0.476 69 T N -1.837 112.629 114.554 -0.146 0.000 2.958 69 T HA 0.456 4.807 4.350 0.002 0.000 0.256 69 T C -0.003 174.583 174.700 -0.190 0.000 0.983 69 T CA 1.171 63.251 62.100 -0.034 0.000 0.924 69 T CB 0.934 69.799 68.868 -0.005 0.000 1.136 69 T HN 0.353 nan 8.240 nan 0.000 0.506 70 D N 0.764 120.841 120.400 -0.538 0.000 2.425 70 D HA 0.595 5.236 4.640 0.002 0.000 0.240 70 D C -1.530 174.424 176.300 -0.578 0.000 1.080 70 D CA -0.324 53.467 54.000 -0.348 0.000 0.836 70 D CB 1.060 41.752 40.800 -0.180 0.000 1.125 70 D HN 0.205 nan 8.370 nan 0.000 0.525 71 F N 0.877 120.905 119.950 0.130 0.000 2.532 71 F HA 0.560 5.088 4.527 0.001 0.000 0.321 71 F C 0.378 176.375 175.800 0.329 0.000 1.089 71 F CA -0.702 57.432 58.000 0.223 0.000 0.926 71 F CB 2.306 41.434 39.000 0.213 0.000 1.168 71 F HN 0.000 nan 8.300 nan 0.000 0.459 72 T N 3.889 118.695 114.554 0.420 0.000 2.848 72 T HA 0.475 4.826 4.350 0.002 0.000 0.285 72 T C -1.360 173.351 174.700 0.019 0.000 0.995 72 T CA -0.479 61.755 62.100 0.223 0.000 0.970 72 T CB 1.553 70.466 68.868 0.075 0.000 0.976 72 T HN 0.400 nan 8.240 nan 0.000 0.441 73 L N 3.096 124.070 121.223 -0.414 0.000 2.275 73 L HA 0.699 5.040 4.340 0.002 0.000 0.288 73 L C -0.350 176.273 176.870 -0.410 0.000 1.046 73 L CA 0.213 54.592 54.840 -0.768 0.000 0.805 73 L CB 1.203 42.293 42.059 -1.615 0.000 1.193 73 L HN 0.547 nan 8.230 nan 0.000 0.426 74 S N 5.892 121.432 115.700 -0.267 0.000 2.478 74 S HA 0.650 5.121 4.470 0.002 0.000 0.312 74 S C -0.451 174.019 174.600 -0.217 0.000 1.094 74 S CA -0.380 57.697 58.200 -0.204 0.000 1.081 74 S CB 0.888 64.008 63.200 -0.132 0.000 1.007 74 S HN 0.513 nan 8.310 nan 0.000 0.475 75 I N 3.978 124.383 120.570 -0.275 0.000 2.328 75 I HA 0.314 4.485 4.170 0.002 0.000 0.287 75 I C 0.345 176.297 176.117 -0.275 0.000 1.012 75 I CA -0.450 60.623 61.300 -0.378 0.000 1.195 75 I CB 0.787 38.492 38.000 -0.492 0.000 1.350 75 I HN 0.542 nan 8.210 nan 0.000 0.464 76 N N 6.000 124.552 118.700 -0.247 0.000 2.558 76 N HA 0.093 4.834 4.740 0.002 0.000 0.233 76 N C -0.484 174.925 175.510 -0.169 0.000 1.038 76 N CA 0.217 53.166 53.050 -0.169 0.000 0.934 76 N CB 1.016 39.428 38.487 -0.126 0.000 1.175 76 N HN 0.683 nan 8.380 nan 0.000 0.512 77 S N 1.783 117.393 115.700 -0.151 0.000 3.974 77 S HA -0.151 4.320 4.470 0.002 0.000 0.641 77 S C -0.244 174.263 174.600 -0.154 0.000 0.627 77 S CA 0.066 58.190 58.200 -0.128 0.000 1.384 77 S CB -1.775 61.363 63.200 -0.104 0.000 0.778 77 S HN 0.704 nan 8.310 nan 0.000 0.856 78 V N 1.762 121.590 119.914 -0.142 0.000 2.740 78 V HA 0.690 4.811 4.120 0.002 0.000 0.303 78 V C 0.537 176.580 176.094 -0.085 0.000 1.054 78 V CA -0.148 62.070 62.300 -0.137 0.000 1.106 78 V CB 1.097 32.857 31.823 -0.104 0.000 0.957 78 V HN 0.597 nan 8.190 nan 0.000 0.486 79 E N 2.647 122.807 120.200 -0.066 0.000 2.212 79 E HA 0.300 4.651 4.350 0.002 0.000 0.270 79 E C 1.169 177.772 176.600 0.006 0.000 0.956 79 E CA 0.198 56.584 56.400 -0.024 0.000 0.825 79 E CB 1.902 31.596 29.700 -0.011 0.000 1.167 79 E HN 0.953 nan 8.360 nan 0.000 0.400 80 T N -1.762 112.798 114.554 0.010 0.000 2.929 80 T HA -0.183 4.168 4.350 0.002 0.000 0.271 80 T C 1.171 175.894 174.700 0.040 0.000 1.085 80 T CA 1.320 63.433 62.100 0.021 0.000 1.125 80 T CB -0.154 68.722 68.868 0.014 0.000 0.874 80 T HN 0.614 nan 8.240 nan 0.000 0.494 81 E N 0.934 121.162 120.200 0.047 0.000 2.516 81 E HA -0.088 4.263 4.350 0.002 0.000 0.199 81 E C 0.639 177.304 176.600 0.109 0.000 1.069 81 E CA 0.627 57.066 56.400 0.065 0.000 0.876 81 E CB -0.195 29.543 29.700 0.063 0.000 0.843 81 E HN 0.398 nan 8.360 nan 0.000 0.530 82 D N 0.857 121.335 120.400 0.131 0.000 2.349 82 D HA 0.054 4.695 4.640 0.002 0.000 0.214 82 D C 0.356 176.803 176.300 0.245 0.000 1.063 82 D CA -0.176 53.968 54.000 0.239 0.000 0.847 82 D CB 0.134 41.054 40.800 0.201 0.000 0.933 82 D HN 0.189 nan 8.370 nan 0.000 0.513 83 L N 1.314 122.622 121.223 0.143 0.000 2.660 83 L HA 0.257 4.598 4.340 0.002 0.000 0.272 83 L C -0.165 176.761 176.870 0.093 0.000 1.194 83 L CA 0.425 55.336 54.840 0.118 0.000 0.945 83 L CB -0.238 41.859 42.059 0.063 0.000 1.212 83 L HN 0.033 nan 8.230 nan 0.000 0.490 84 A N 3.691 126.575 122.820 0.107 0.000 2.515 84 A HA 0.640 4.961 4.320 0.002 0.000 0.292 84 A C -1.536 176.020 177.584 -0.047 0.000 1.065 84 A CA -0.523 51.477 52.037 -0.062 0.000 0.641 84 A CB 0.661 19.479 19.000 -0.305 0.000 1.306 84 A HN 0.384 nan 8.150 nan 0.000 0.441 85 V N 1.033 120.868 119.914 -0.131 0.000 2.394 85 V HA 0.527 4.648 4.120 0.002 0.000 0.282 85 V C -1.168 174.815 176.094 -0.185 0.000 1.031 85 V CA -0.194 62.067 62.300 -0.066 0.000 0.881 85 V CB 0.777 32.598 31.823 -0.003 0.000 0.982 85 V HN 0.666 nan 8.190 nan 0.000 0.451 86 Y N 4.219 124.539 120.300 0.032 0.000 2.387 86 Y HA 0.719 5.269 4.550 0.001 0.000 0.336 86 Y C -0.362 175.629 175.900 0.152 0.000 1.067 86 Y CA -0.868 57.349 58.100 0.194 0.000 1.114 86 Y CB 1.574 40.144 38.460 0.183 0.000 1.208 86 Y HN 0.487 nan 8.280 nan 0.000 0.458 87 F N 1.438 121.711 119.950 0.538 0.000 2.565 87 F HA 0.594 5.122 4.527 0.002 0.000 0.313 87 F C -0.425 175.598 175.800 0.371 0.000 1.091 87 F CA -1.158 57.096 58.000 0.424 0.000 0.915 87 F CB 1.503 40.717 39.000 0.357 0.000 1.208 87 F HN 0.607 nan 8.300 nan 0.000 0.453 88 c N 1.376 120.089 118.600 0.188 0.000 2.397 88 c HA 0.858 5.429 4.570 0.002 0.000 0.343 88 c C -0.690 173.353 174.090 -0.077 0.000 1.188 88 c CA -0.651 55.462 56.329 -0.361 0.000 1.992 88 c CB 1.279 43.110 42.510 -1.133 0.000 2.358 88 c HN 0.904 nan 8.230 nan 0.000 0.518 89 Q N 1.418 121.065 119.800 -0.256 0.000 2.331 89 Q HA 0.514 4.855 4.340 0.002 0.000 0.272 89 Q C -1.124 174.548 176.000 -0.546 0.000 1.062 89 Q CA -0.157 55.373 55.803 -0.455 0.000 0.806 89 Q CB 2.021 30.424 28.738 -0.559 0.000 1.312 89 Q HN 0.926 nan 8.270 nan 0.000 0.431 90 Q N 0.669 120.150 119.800 -0.532 0.000 2.227 90 Q HA 0.529 4.870 4.340 0.002 0.000 0.245 90 Q C -0.911 174.646 176.000 -0.739 0.000 0.926 90 Q CA -0.583 54.898 55.803 -0.538 0.000 0.895 90 Q CB 1.926 30.452 28.738 -0.352 0.000 1.230 90 Q HN 0.328 nan 8.270 nan 0.000 0.450 91 V N 1.928 121.317 119.914 -0.875 0.000 2.967 91 V HA 0.140 4.261 4.120 0.002 0.000 0.364 91 V C 0.354 175.910 176.094 -0.898 0.000 1.373 91 V CA 0.497 61.925 62.300 -1.455 0.000 1.193 91 V CB 0.627 31.595 31.823 -1.426 0.000 1.236 91 V HN 0.975 nan 8.190 nan 0.000 0.582 92 S N 0.423 115.852 115.700 -0.452 0.000 2.452 92 S HA 0.280 4.750 4.470 0.002 0.000 0.225 92 S C 0.618 175.286 174.600 0.113 0.000 1.057 92 S CA 0.464 58.597 58.200 -0.112 0.000 0.949 92 S CB 0.360 63.521 63.200 -0.065 0.000 0.836 92 S HN 0.701 nan 8.310 nan 0.000 0.518 93 E N -0.277 120.071 120.200 0.246 0.000 2.343 93 E HA 0.174 4.525 4.350 0.002 0.000 0.278 93 E C -1.687 175.158 176.600 0.409 0.000 0.910 93 E CA -0.793 55.803 56.400 0.326 0.000 0.757 93 E CB 0.981 30.771 29.700 0.150 0.000 1.218 93 E HN 0.402 nan 8.360 nan 0.000 0.435 94 W N 6.138 127.469 121.300 0.052 0.000 2.181 94 W HA 0.230 4.891 4.660 0.002 0.000 0.335 94 W C -2.244 174.225 176.519 -0.084 0.000 1.310 94 W CA -1.223 55.983 57.345 -0.232 0.000 1.226 94 W CB 0.726 29.977 29.460 -0.348 0.000 1.155 94 W HN 0.439 nan 8.180 nan 0.000 0.565 95 P HA 0.112 nan 4.420 nan 0.000 0.275 95 P C -0.843 176.034 177.300 -0.705 0.000 1.228 95 P CA -0.113 61.968 63.100 -1.699 0.000 0.786 95 P CB 0.517 31.448 31.700 -1.283 0.000 0.927 96 F N 1.675 121.144 119.950 -0.800 0.000 2.566 96 F HA 0.103 4.631 4.527 0.001 0.000 0.349 96 F C 1.550 177.025 175.800 -0.542 0.000 1.245 96 F CA -0.584 57.123 58.000 -0.488 0.000 1.169 96 F CB -1.225 37.563 39.000 -0.354 0.000 1.470 96 F HN 0.180 nan 8.300 nan 0.000 0.634 97 T N -0.742 113.670 114.554 -0.238 0.000 2.813 97 T HA 0.538 4.889 4.350 0.002 0.000 0.297 97 T C -0.399 174.142 174.700 -0.264 0.000 1.036 97 T CA -0.336 61.657 62.100 -0.178 0.000 1.044 97 T CB 0.981 69.788 68.868 -0.102 0.000 0.993 97 T HN 0.118 nan 8.240 nan 0.000 0.535 98 F N -0.381 119.535 119.950 -0.056 0.000 2.532 98 F HA 0.607 5.136 4.527 0.002 0.000 0.321 98 F C 1.158 176.989 175.800 0.051 0.000 1.089 98 F CA -0.850 57.147 58.000 -0.005 0.000 0.926 98 F CB 1.705 40.694 39.000 -0.020 0.000 1.168 98 F HN 0.987 nan 8.300 nan 0.000 0.459 99 G N 0.435 109.398 108.800 0.271 0.000 2.716 99 G HA2 0.323 4.284 3.960 0.002 0.000 0.251 99 G HA3 0.323 4.284 3.960 0.002 0.000 0.251 99 G C 1.008 176.094 174.900 0.311 0.000 1.224 99 G CA -0.148 45.082 45.100 0.216 0.000 0.891 99 G HN 0.966 nan 8.290 nan 0.000 0.561 100 G N -1.298 107.611 108.800 0.181 0.000 2.848 100 G HA2 0.490 4.451 3.960 0.002 0.000 0.208 100 G HA3 0.490 4.451 3.960 0.002 0.000 0.208 100 G C 0.977 175.878 174.900 0.002 0.000 1.152 100 G CA 0.902 46.093 45.100 0.151 0.000 0.789 100 G HN 1.972 nan 8.290 nan 0.000 0.531 101 G N -1.666 106.994 108.800 -0.233 0.000 2.721 101 G HA2 0.139 4.100 3.960 0.002 0.000 0.686 101 G HA3 0.139 4.100 3.960 0.002 0.000 0.686 101 G C -0.584 174.136 174.900 -0.300 0.000 1.236 101 G CA -0.347 44.245 45.100 -0.846 0.000 0.786 101 G HN 0.629 nan 8.290 nan 0.000 0.616 102 T N 1.445 115.880 114.554 -0.200 0.000 2.937 102 T HA 0.526 4.877 4.350 0.002 0.000 0.297 102 T C -0.053 174.684 174.700 0.062 0.000 0.991 102 T CA -0.591 61.505 62.100 -0.007 0.000 0.990 102 T CB 1.630 70.550 68.868 0.086 0.000 0.991 102 T HN 0.842 nan 8.240 nan 0.000 0.440 103 K N 4.138 124.564 120.400 0.043 0.000 2.284 103 K HA 0.349 4.670 4.320 0.002 0.000 0.287 103 K C -0.481 176.182 176.600 0.104 0.000 1.081 103 K CA -0.620 55.715 56.287 0.080 0.000 0.910 103 K CB 0.014 32.538 32.500 0.041 0.000 1.088 103 K HN 0.529 nan 8.250 nan 0.000 0.478 104 L N 4.958 126.290 121.223 0.183 0.000 2.325 104 L HA 0.233 4.574 4.340 0.002 0.000 0.284 104 L C -0.524 176.405 176.870 0.098 0.000 1.089 104 L CA 0.136 55.057 54.840 0.135 0.000 0.836 104 L CB 0.399 42.587 42.059 0.216 0.000 1.184 104 L HN 0.801 nan 8.230 nan 0.000 0.444 105 E N 5.826 126.058 120.200 0.053 0.000 2.179 105 E HA 0.428 4.779 4.350 0.002 0.000 0.275 105 E C -0.777 175.838 176.600 0.026 0.000 0.945 105 E CA -0.703 55.720 56.400 0.039 0.000 0.792 105 E CB 2.606 32.323 29.700 0.028 0.000 1.125 105 E HN 0.474 nan 8.360 nan 0.000 0.397 106 I N 3.481 124.065 120.570 0.024 0.000 2.359 106 I HA 0.215 4.386 4.170 0.002 0.000 0.284 106 I C 0.495 176.617 176.117 0.008 0.000 1.018 106 I CA -0.571 60.737 61.300 0.013 0.000 1.173 106 I CB 0.776 38.786 38.000 0.016 0.000 1.326 106 I HN 0.351 nan 8.210 nan 0.000 0.462 107 K N 0.000 120.401 120.400 0.002 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.287 56.287 0.000 0.000 0.838 107 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543