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 3b6s_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.333 176.300 0.055 0.000 1.140 0 M CA 0.000 55.323 55.300 0.039 0.000 0.988 0 M CB 0.000 32.635 32.600 0.059 0.000 1.302 1 I N 3.363 123.960 120.570 0.045 0.000 2.556 1 I HA 0.199 4.385 4.170 0.027 0.000 0.284 1 I C -0.074 176.127 176.117 0.140 0.000 1.114 1 I CA 0.436 61.768 61.300 0.054 0.000 1.418 1 I CB 0.488 38.486 38.000 -0.004 0.000 1.394 1 I HN 0.675 nan 8.210 nan 0.000 0.552 2 Q N 6.083 125.976 119.800 0.155 0.000 2.377 2 Q HA 0.636 4.992 4.340 0.027 0.000 0.271 2 Q C -0.889 175.245 176.000 0.223 0.000 1.077 2 Q CA -0.900 55.048 55.803 0.242 0.000 0.820 2 Q CB 2.959 31.813 28.738 0.193 0.000 1.347 2 Q HN 0.479 nan 8.270 nan 0.000 0.444 3 R N 0.636 121.317 120.500 0.302 0.000 2.532 3 R HA 0.384 4.740 4.340 0.027 0.000 0.297 3 R C -0.844 175.590 176.300 0.224 0.000 0.984 3 R CA -0.567 55.670 56.100 0.229 0.000 0.884 3 R CB 2.162 32.584 30.300 0.202 0.000 1.182 3 R HN 0.414 nan 8.270 nan 0.000 0.442 4 T N 4.080 118.720 114.554 0.143 0.000 2.907 4 T HA 0.266 4.632 4.350 0.027 0.000 0.298 4 T C -2.122 172.582 174.700 0.008 0.000 1.017 4 T CA -1.678 60.461 62.100 0.065 0.000 1.118 4 T CB 0.648 69.561 68.868 0.076 0.000 0.948 4 T HN 0.314 nan 8.240 nan 0.000 0.531 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -0.703 176.591 177.300 -0.009 0.000 1.216 5 P CA -0.265 62.791 63.100 -0.073 0.000 0.771 5 P CB 0.520 32.005 31.700 -0.358 0.000 0.864 6 K N 2.866 123.295 120.400 0.049 0.000 2.237 6 K HA 0.469 4.805 4.320 0.027 0.000 0.270 6 K C 0.091 176.708 176.600 0.030 0.000 1.015 6 K CA -0.310 56.003 56.287 0.044 0.000 0.949 6 K CB 0.428 32.966 32.500 0.064 0.000 0.976 6 K HN 0.449 nan 8.250 nan 0.000 0.472 7 I N 2.246 122.847 120.570 0.052 0.000 2.534 7 I HA 0.188 4.374 4.170 0.027 0.000 0.288 7 I C -0.817 175.387 176.117 0.146 0.000 1.077 7 I CA -0.674 60.671 61.300 0.074 0.000 1.051 7 I CB 2.000 40.021 38.000 0.034 0.000 1.234 7 I HN 0.414 nan 8.210 nan 0.000 0.425 8 Q N 5.399 125.349 119.800 0.250 0.000 2.321 8 Q HA 0.627 4.983 4.340 0.027 0.000 0.270 8 Q C -1.353 174.932 176.000 0.475 0.000 1.032 8 Q CA -0.860 55.148 55.803 0.341 0.000 0.784 8 Q CB 3.553 32.490 28.738 0.333 0.000 1.264 8 Q HN 0.415 nan 8.270 nan 0.000 0.448 9 V N 3.492 123.655 119.914 0.414 0.000 2.417 9 V HA 0.649 4.785 4.120 0.027 0.000 0.291 9 V C -0.885 175.549 176.094 0.567 0.000 1.024 9 V CA -0.694 61.816 62.300 0.351 0.000 0.861 9 V CB 0.204 32.183 31.823 0.259 0.000 0.985 9 V HN 0.767 nan 8.190 nan 0.000 0.436 10 Y N 1.495 121.942 120.300 0.245 0.000 2.713 10 Y HA 0.767 5.331 4.550 0.024 0.000 0.335 10 Y C -0.381 175.583 175.900 0.106 0.000 1.222 10 Y CA -1.224 57.073 58.100 0.328 0.000 1.061 10 Y CB 0.930 39.524 38.460 0.222 0.000 1.314 10 Y HN 0.577 nan 8.280 nan 0.000 0.453 11 S N 0.669 116.578 115.700 0.348 0.000 2.651 11 S HA 0.471 4.958 4.470 0.027 0.000 0.291 11 S C 0.700 175.413 174.600 0.188 0.000 1.141 11 S CA -0.547 57.747 58.200 0.157 0.000 1.027 11 S CB 2.262 65.673 63.200 0.351 0.000 1.043 11 S HN 1.026 nan 8.310 nan 0.000 0.530 12 R N 0.561 121.095 120.500 0.056 0.000 2.081 12 R HA -0.036 4.320 4.340 0.027 0.000 0.235 12 R C -0.100 176.074 176.300 -0.210 0.000 1.131 12 R CA 1.314 57.334 56.100 -0.133 0.000 0.960 12 R CB -0.250 29.853 30.300 -0.329 0.000 0.856 12 R HN 0.854 nan 8.270 nan 0.000 0.436 13 H N -0.802 118.376 119.070 0.180 0.000 2.670 13 H HA 0.372 4.945 4.556 0.028 0.000 0.361 13 H C -2.383 173.045 175.328 0.167 0.000 1.169 13 H CA -2.638 53.495 56.048 0.142 0.000 1.198 13 H CB 1.421 31.249 29.762 0.110 0.000 1.700 13 H HN 0.046 nan 8.280 nan 0.000 0.542 14 P HA 0.025 nan 4.420 nan 0.000 0.264 14 P C -0.824 176.607 177.300 0.219 0.000 1.183 14 P CA 0.001 63.229 63.100 0.214 0.000 0.763 14 P CB 0.359 32.146 31.700 0.145 0.000 0.807 15 A N 3.004 125.982 122.820 0.264 0.000 2.492 15 A HA 0.179 4.515 4.320 0.027 0.000 0.254 15 A C 0.305 177.979 177.584 0.149 0.000 1.091 15 A CA 0.104 52.301 52.037 0.268 0.000 0.768 15 A CB -0.441 18.852 19.000 0.489 0.000 1.028 15 A HN 0.601 nan 8.150 nan 0.000 0.498 16 E N 3.433 123.682 120.200 0.080 0.000 2.220 16 E HA 0.181 4.548 4.350 0.027 0.000 0.256 16 E C -0.924 175.681 176.600 0.008 0.000 0.881 16 E CA -0.845 55.579 56.400 0.041 0.000 0.766 16 E CB 0.561 30.272 29.700 0.019 0.000 1.187 16 E HN 0.714 nan 8.360 nan 0.000 0.419 17 N N 2.767 121.484 118.700 0.028 0.000 2.359 17 N HA 0.050 4.806 4.740 0.027 0.000 0.261 17 N C 0.894 176.396 175.510 -0.013 0.000 1.267 17 N CA 1.650 54.711 53.050 0.017 0.000 0.864 17 N CB 1.034 39.544 38.487 0.040 0.000 1.063 17 N HN 0.922 nan 8.380 nan 0.000 0.474 18 G N 1.229 110.006 108.800 -0.038 0.000 2.195 18 G HA2 -0.280 3.696 3.960 0.027 0.000 0.246 18 G HA3 -0.280 3.696 3.960 0.027 0.000 0.246 18 G C 0.200 175.059 174.900 -0.068 0.000 0.984 18 G CA 0.148 45.221 45.100 -0.044 0.000 0.633 18 G HN 0.609 nan 8.290 nan 0.000 0.525 19 K N 1.234 121.580 120.400 -0.090 0.000 2.235 19 K HA 0.579 4.915 4.320 0.027 0.000 0.266 19 K C 0.487 176.992 176.600 -0.159 0.000 0.980 19 K CA -0.094 56.135 56.287 -0.097 0.000 0.849 19 K CB 1.154 33.615 32.500 -0.066 0.000 1.098 19 K HN 0.128 nan 8.250 nan 0.000 0.445 20 S N 3.102 118.716 115.700 -0.143 0.000 2.558 20 S HA 0.025 4.511 4.470 0.027 0.000 0.291 20 S C -0.236 174.278 174.600 -0.142 0.000 1.306 20 S CA 0.092 58.182 58.200 -0.182 0.000 1.056 20 S CB 0.156 63.277 63.200 -0.132 0.000 0.836 20 S HN 0.773 nan 8.310 nan 0.000 0.504 21 N N 1.529 120.103 118.700 -0.209 0.000 3.344 21 N HA 0.495 5.251 4.740 0.027 0.000 0.296 21 N C -2.060 173.452 175.510 0.002 0.000 1.571 21 N CA -0.573 52.484 53.050 0.012 0.000 0.844 21 N CB 0.777 39.207 38.487 -0.095 0.000 1.718 21 N HN 0.506 nan 8.380 nan 0.000 0.589 22 F N 0.895 120.972 119.950 0.211 0.000 2.507 22 F HA 0.497 5.039 4.527 0.026 0.000 0.325 22 F C -0.062 175.694 175.800 -0.073 0.000 1.116 22 F CA -0.766 57.306 58.000 0.119 0.000 0.930 22 F CB 1.598 40.593 39.000 -0.009 0.000 1.146 22 F HN 0.216 nan 8.300 nan 0.000 0.447 23 L N 5.011 126.038 121.223 -0.326 0.000 2.275 23 L HA 0.525 4.881 4.340 0.027 0.000 0.288 23 L C -0.951 175.664 176.870 -0.425 0.000 1.046 23 L CA -0.154 54.145 54.840 -0.902 0.000 0.805 23 L CB 0.316 41.384 42.059 -1.652 0.000 1.193 23 L HN 0.447 nan 8.230 nan 0.000 0.426 24 N N 3.699 122.091 118.700 -0.513 0.000 2.321 24 N HA 0.413 5.169 4.740 0.027 0.000 0.299 24 N C -1.455 173.821 175.510 -0.390 0.000 1.048 24 N CA -0.326 52.448 53.050 -0.461 0.000 0.836 24 N CB 1.870 39.805 38.487 -0.920 0.000 1.269 24 N HN 0.625 nan 8.380 nan 0.000 0.486 25 c N 3.532 122.096 118.600 -0.060 0.000 2.316 25 c HA 0.432 5.018 4.570 0.027 0.000 0.324 25 c C -0.996 173.280 174.090 0.311 0.000 1.226 25 c CA -0.742 55.645 56.329 0.096 0.000 1.450 25 c CB -1.213 41.333 42.510 0.060 0.000 2.123 25 c HN 0.667 nan 8.230 nan 0.000 0.454 26 Y N 6.737 127.204 120.300 0.278 0.000 2.353 26 Y HA 0.569 5.138 4.550 0.032 0.000 0.340 26 Y C -0.043 176.027 175.900 0.284 0.000 0.972 26 Y CA -0.584 57.722 58.100 0.344 0.000 1.157 26 Y CB 1.154 39.880 38.460 0.444 0.000 1.157 26 Y HN 0.658 nan 8.280 nan 0.000 0.495 27 V N 3.588 123.486 119.914 -0.027 0.000 2.435 27 V HA 0.942 5.078 4.120 0.027 0.000 0.290 27 V C -0.491 175.591 176.094 -0.020 0.000 1.030 27 V CA -0.287 61.978 62.300 -0.059 0.000 0.881 27 V CB 0.906 32.663 31.823 -0.110 0.000 0.983 27 V HN 0.833 nan 8.190 nan 0.000 0.445 28 S N 1.663 117.410 115.700 0.079 0.000 2.625 28 S HA 0.826 5.312 4.470 0.027 0.000 0.271 28 S C 0.552 175.304 174.600 0.254 0.000 1.161 28 S CA 0.015 58.294 58.200 0.133 0.000 0.820 28 S CB 1.200 64.278 63.200 -0.202 0.000 1.137 28 S HN 2.647 nan 8.310 nan 0.000 0.470 29 G N 0.379 109.268 108.800 0.149 0.000 2.153 29 G HA2 -0.180 3.796 3.960 0.027 0.000 0.252 29 G HA3 -0.180 3.796 3.960 0.027 0.000 0.252 29 G C -0.254 174.743 174.900 0.162 0.000 0.994 29 G CA 0.621 45.790 45.100 0.116 0.000 0.698 29 G HN 1.742 nan 8.290 nan 0.000 0.521 30 F N -0.869 119.143 119.950 0.102 0.000 2.470 30 F HA 0.909 5.451 4.527 0.026 0.000 0.329 30 F C -0.153 175.844 175.800 0.328 0.000 1.072 30 F CA -1.904 56.142 58.000 0.078 0.000 0.989 30 F CB 1.447 40.325 39.000 -0.203 0.000 1.193 30 F HN 0.270 nan 8.300 nan 0.000 0.481 31 H N 1.782 121.100 119.070 0.414 0.000 3.085 31 H HA 0.463 5.033 4.556 0.023 0.000 0.356 31 H C -3.080 172.536 175.328 0.480 0.000 1.178 31 H CA -1.821 54.497 56.048 0.450 0.000 1.214 31 H CB 2.766 32.670 29.762 0.237 0.000 1.881 31 H HN 0.496 nan 8.280 nan 0.000 0.538 32 P HA 0.010 nan 4.420 nan 0.000 0.275 32 P C 0.443 177.783 177.300 0.066 0.000 1.270 32 P CA 0.068 62.813 63.100 -0.592 0.000 0.791 32 P CB 0.820 32.277 31.700 -0.405 0.000 1.089 33 S N -2.133 113.439 115.700 -0.213 0.000 2.453 33 S HA -0.045 4.441 4.470 0.027 0.000 0.231 33 S C 0.523 175.142 174.600 0.032 0.000 1.005 33 S CA 0.341 58.317 58.200 -0.373 0.000 0.949 33 S CB -0.814 61.696 63.200 -1.150 0.000 0.774 33 S HN 0.336 nan 8.310 nan 0.000 0.510 34 D N 1.649 122.037 120.400 -0.020 0.000 2.401 34 D HA 0.462 5.119 4.640 0.027 0.000 0.254 34 D C -0.492 175.831 176.300 0.039 0.000 1.192 34 D CA 0.447 54.433 54.000 -0.022 0.000 0.885 34 D CB 0.876 41.628 40.800 -0.080 0.000 1.147 34 D HN 0.408 nan 8.370 nan 0.000 0.478 35 I N 1.018 121.586 120.570 -0.004 0.000 2.841 35 I HA 0.175 4.361 4.170 0.027 0.000 0.298 35 I C -1.338 174.710 176.117 -0.114 0.000 1.304 35 I CA -0.671 60.586 61.300 -0.072 0.000 1.019 35 I CB 2.417 40.244 38.000 -0.288 0.000 1.282 35 I HN 0.127 nan 8.210 nan 0.000 0.432 36 E N 5.713 125.820 120.200 -0.155 0.000 2.199 36 E HA 0.654 5.020 4.350 0.027 0.000 0.265 36 E C -1.948 174.475 176.600 -0.295 0.000 0.882 36 E CA -0.623 55.670 56.400 -0.179 0.000 0.759 36 E CB 2.038 31.666 29.700 -0.120 0.000 1.148 36 E HN 0.383 nan 8.360 nan 0.000 0.412 37 V N 4.583 124.215 119.914 -0.470 0.000 2.577 37 V HA 0.352 4.488 4.120 0.027 0.000 0.303 37 V C -0.821 174.990 176.094 -0.472 0.000 1.042 37 V CA -0.932 60.978 62.300 -0.649 0.000 0.872 37 V CB 1.929 32.937 31.823 -1.359 0.000 0.998 37 V HN 0.712 nan 8.190 nan 0.000 0.423 38 D N 4.038 124.275 120.400 -0.272 0.000 2.350 38 D HA 0.610 5.266 4.640 0.027 0.000 0.245 38 D C -0.640 175.594 176.300 -0.111 0.000 1.036 38 D CA -0.296 53.615 54.000 -0.149 0.000 0.848 38 D CB 2.849 43.593 40.800 -0.092 0.000 1.307 38 D HN 0.301 nan 8.370 nan 0.000 0.469 39 L N 1.817 123.005 121.223 -0.058 0.000 2.295 39 L HA 0.478 4.834 4.340 0.027 0.000 0.285 39 L C -0.301 176.570 176.870 0.002 0.000 1.035 39 L CA -0.713 54.110 54.840 -0.029 0.000 0.806 39 L CB 1.090 43.129 42.059 -0.033 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.709 124.947 121.223 0.025 0.000 2.346 40 L HA 0.566 4.922 4.340 0.027 0.000 0.274 40 L C -0.323 176.561 176.870 0.024 0.000 1.007 40 L CA -0.659 54.192 54.840 0.018 0.000 0.818 40 L CB 2.001 44.061 42.059 0.000 0.000 1.284 40 L HN 0.514 nan 8.230 nan 0.000 0.424 41 K N 3.210 123.580 120.400 -0.050 0.000 2.450 41 K HA 0.282 4.618 4.320 0.027 0.000 0.257 41 K C -0.455 176.025 176.600 -0.200 0.000 0.953 41 K CA -0.486 55.650 56.287 -0.252 0.000 0.844 41 K CB 0.724 33.133 32.500 -0.151 0.000 1.103 41 K HN 0.663 nan 8.250 nan 0.000 0.429 42 N N 3.268 121.826 118.700 -0.238 0.000 2.727 42 N HA -0.220 4.536 4.740 0.027 0.000 0.249 42 N C 0.529 175.997 175.510 -0.071 0.000 1.048 42 N CA 1.513 54.486 53.050 -0.128 0.000 0.714 42 N CB -1.202 37.219 38.487 -0.111 0.000 0.959 42 N HN 1.124 nan 8.380 nan 0.000 0.544 43 G N -1.571 107.195 108.800 -0.057 0.000 2.199 43 G HA2 -0.304 3.672 3.960 0.027 0.000 0.254 43 G HA3 -0.304 3.672 3.960 0.027 0.000 0.254 43 G C -0.237 174.647 174.900 -0.027 0.000 0.982 43 G CA 0.636 45.717 45.100 -0.032 0.000 0.632 43 G HN 0.450 nan 8.290 nan 0.000 0.529 44 E N 0.062 120.243 120.200 -0.033 0.000 2.207 44 E HA 0.457 4.823 4.350 0.027 0.000 0.270 44 E C 0.297 176.887 176.600 -0.016 0.000 0.927 44 E CA -1.033 55.354 56.400 -0.023 0.000 0.799 44 E CB 1.577 31.264 29.700 -0.021 0.000 1.172 44 E HN 0.430 nan 8.360 nan 0.000 0.404 45 R N 2.524 123.017 120.500 -0.012 0.000 2.484 45 R HA 0.130 4.486 4.340 0.027 0.000 0.293 45 R C -0.052 176.250 176.300 0.003 0.000 1.023 45 R CA -0.110 55.985 56.100 -0.008 0.000 1.037 45 R CB 0.072 30.365 30.300 -0.012 0.000 0.951 45 R HN 0.460 nan 8.270 nan 0.000 0.418 46 I N 4.372 124.949 120.570 0.012 0.000 2.496 46 I HA 0.027 4.213 4.170 0.027 0.000 0.285 46 I C 0.571 176.696 176.117 0.015 0.000 1.080 46 I CA 0.176 61.490 61.300 0.024 0.000 1.404 46 I CB 1.048 39.072 38.000 0.040 0.000 1.403 46 I HN 0.591 nan 8.210 nan 0.000 0.539 47 E N 5.857 126.065 120.200 0.014 0.000 2.349 47 E HA 0.204 4.570 4.350 0.027 0.000 0.265 47 E C -0.114 176.491 176.600 0.008 0.000 1.064 47 E CA -0.607 55.800 56.400 0.010 0.000 0.886 47 E CB 0.591 30.296 29.700 0.009 0.000 1.036 47 E HN 0.392 nan 8.360 nan 0.000 0.413 48 K N -0.779 119.625 120.400 0.006 0.000 3.281 48 K HA -0.159 4.177 4.320 0.027 0.000 0.295 48 K C -0.580 176.005 176.600 -0.024 0.000 1.233 48 K CA -0.007 56.278 56.287 -0.004 0.000 0.866 48 K CB -1.676 30.822 32.500 -0.004 0.000 1.265 48 K HN 0.235 nan 8.250 nan 0.000 0.482 49 V N 1.833 121.741 119.914 -0.010 0.000 2.599 49 V HA -0.046 4.090 4.120 0.027 0.000 0.300 49 V C 1.005 177.040 176.094 -0.098 0.000 1.034 49 V CA 0.665 62.944 62.300 -0.034 0.000 1.115 49 V CB 0.876 32.727 31.823 0.046 0.000 0.934 49 V HN 0.147 nan 8.190 nan 0.000 0.485 50 E N 3.224 123.209 120.200 -0.358 0.000 2.227 50 E HA 0.637 5.003 4.350 0.027 0.000 0.268 50 E C -0.985 175.195 176.600 -0.700 0.000 0.990 50 E CA -0.663 55.390 56.400 -0.578 0.000 0.856 50 E CB 1.735 30.957 29.700 -0.796 0.000 1.159 50 E HN 0.970 nan 8.360 nan 0.000 0.401 51 H N -2.229 116.524 119.070 -0.527 0.000 2.961 51 H HA 0.417 4.990 4.556 0.029 0.000 0.371 51 H C -0.688 174.564 175.328 -0.126 0.000 1.190 51 H CA -1.089 54.669 56.048 -0.483 0.000 1.138 51 H CB 0.854 29.944 29.762 -1.120 0.000 1.816 51 H HN 0.421 nan 8.280 nan 0.000 0.551 52 S N 0.877 116.647 115.700 0.117 0.000 2.596 52 S HA 0.087 4.573 4.470 0.027 0.000 0.260 52 S C -0.207 174.460 174.600 0.113 0.000 1.336 52 S CA -0.629 57.645 58.200 0.124 0.000 0.993 52 S CB 0.414 63.728 63.200 0.190 0.000 0.923 52 S HN 0.685 nan 8.310 nan 0.000 0.567 53 D N 0.695 121.135 120.400 0.068 0.000 2.302 53 D HA 0.228 4.884 4.640 0.027 0.000 0.248 53 D C 0.062 176.393 176.300 0.052 0.000 1.094 53 D CA -0.399 53.639 54.000 0.064 0.000 0.897 53 D CB 0.757 41.575 40.800 0.029 0.000 1.200 53 D HN 0.500 nan 8.370 nan 0.000 0.429 54 L N 2.156 123.413 121.223 0.057 0.000 2.601 54 L HA 0.017 4.373 4.340 0.027 0.000 0.277 54 L C 0.206 177.079 176.870 0.005 0.000 1.219 54 L CA 1.120 55.978 54.840 0.030 0.000 0.915 54 L CB 0.053 42.120 42.059 0.013 0.000 1.160 54 L HN 0.250 nan 8.230 nan 0.000 0.494 55 S N 3.780 119.384 115.700 -0.159 0.000 2.720 55 S HA 0.885 5.371 4.470 0.027 0.000 0.287 55 S C -1.129 173.261 174.600 -0.349 0.000 1.168 55 S CA -0.493 57.515 58.200 -0.321 0.000 0.832 55 S CB 0.959 63.866 63.200 -0.488 0.000 1.166 55 S HN 0.525 nan 8.310 nan 0.000 0.493 56 F N -0.587 119.215 119.950 -0.247 0.000 2.645 56 F HA 0.836 5.379 4.527 0.026 0.000 0.310 56 F C -0.222 175.636 175.800 0.097 0.000 1.102 56 F CA -0.897 57.019 58.000 -0.139 0.000 0.952 56 F CB 0.864 39.680 39.000 -0.307 0.000 1.326 56 F HN 0.394 nan 8.300 nan 0.000 0.456 57 S N 0.520 116.417 115.700 0.328 0.000 2.694 57 S HA 0.327 4.813 4.470 0.027 0.000 0.278 57 S C 0.893 175.491 174.600 -0.004 0.000 1.152 57 S CA -0.884 57.411 58.200 0.158 0.000 1.010 57 S CB 1.199 64.468 63.200 0.115 0.000 1.104 57 S HN 0.711 nan 8.310 nan 0.000 0.547 58 K N 0.898 121.234 120.400 -0.107 0.000 2.209 58 K HA -0.115 4.221 4.320 0.027 0.000 0.204 58 K C 0.890 177.241 176.600 -0.415 0.000 1.048 58 K CA 1.451 57.585 56.287 -0.255 0.000 0.940 58 K CB -0.223 32.173 32.500 -0.174 0.000 0.729 58 K HN 0.613 nan 8.250 nan 0.000 0.451 59 D N -1.513 118.745 120.400 -0.237 0.000 2.328 59 D HA -0.124 4.532 4.640 0.027 0.000 0.226 59 D C -0.115 176.143 176.300 -0.070 0.000 1.066 59 D CA -0.043 53.853 54.000 -0.173 0.000 0.861 59 D CB -0.396 40.379 40.800 -0.040 0.000 0.912 59 D HN 0.380 nan 8.370 nan 0.000 0.521 60 W N -0.055 121.192 121.300 -0.089 0.000 1.440 60 W HA -0.290 4.384 4.660 0.023 0.000 0.242 60 W C 0.452 176.676 176.519 -0.492 0.000 0.991 60 W CA 0.486 57.638 57.345 -0.322 0.000 0.407 60 W CB -2.294 26.926 29.460 -0.400 0.000 1.999 60 W HN 0.183 nan 8.180 nan 0.000 1.219 61 S N 0.942 116.581 115.700 -0.102 0.000 2.572 61 S HA 0.513 4.999 4.470 0.027 0.000 0.279 61 S C -0.200 174.236 174.600 -0.273 0.000 1.341 61 S CA -0.432 57.655 58.200 -0.187 0.000 1.043 61 S CB 0.731 63.913 63.200 -0.030 0.000 0.887 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.528 121.292 119.950 -0.312 0.000 2.378 62 F HA 0.573 5.114 4.527 0.022 0.000 0.325 62 F C 0.199 175.699 175.800 -0.500 0.000 1.097 62 F CA -0.668 57.030 58.000 -0.503 0.000 1.079 62 F CB 0.871 39.350 39.000 -0.867 0.000 1.240 62 F HN 0.752 nan 8.300 nan 0.000 0.519 63 Y N -0.271 120.051 120.300 0.037 0.000 2.504 63 Y HA 0.821 5.386 4.550 0.024 0.000 0.344 63 Y C -2.031 174.044 175.900 0.292 0.000 1.023 63 Y CA -1.745 56.440 58.100 0.141 0.000 1.020 63 Y CB 1.068 39.578 38.460 0.082 0.000 1.282 63 Y HN 0.464 nan 8.280 nan 0.000 0.454 64 L N 3.925 125.444 121.223 0.494 0.000 2.409 64 L HA 0.557 4.913 4.340 0.027 0.000 0.262 64 L C -1.587 175.590 176.870 0.512 0.000 0.992 64 L CA -1.169 53.932 54.840 0.435 0.000 0.817 64 L CB 2.554 44.857 42.059 0.407 0.000 1.350 64 L HN 0.745 nan 8.230 nan 0.000 0.411 65 L N 2.172 123.672 121.223 0.463 0.000 2.313 65 L HA 0.531 4.887 4.340 0.027 0.000 0.283 65 L C -1.396 175.680 176.870 0.343 0.000 1.013 65 L CA 0.038 55.170 54.840 0.487 0.000 0.816 65 L CB 1.019 43.324 42.059 0.411 0.000 1.236 65 L HN 0.260 nan 8.230 nan 0.000 0.419 66 Y N 5.385 125.860 120.300 0.291 0.000 2.360 66 Y HA 0.633 5.202 4.550 0.031 0.000 0.337 66 Y C -0.705 175.308 175.900 0.188 0.000 1.039 66 Y CA -0.186 58.023 58.100 0.181 0.000 1.109 66 Y CB 1.554 40.054 38.460 0.067 0.000 1.201 66 Y HN 0.589 nan 8.280 nan 0.000 0.458 67 Y N -0.688 119.692 120.300 0.134 0.000 2.552 67 Y HA 0.759 5.324 4.550 0.026 0.000 0.337 67 Y C -1.034 174.927 175.900 0.101 0.000 1.094 67 Y CA -1.181 56.959 58.100 0.067 0.000 1.028 67 Y CB 1.798 40.285 38.460 0.045 0.000 1.321 67 Y HN 0.532 nan 8.280 nan 0.000 0.456 68 T N 1.061 115.739 114.554 0.207 0.000 2.889 68 T HA 0.290 4.656 4.350 0.027 0.000 0.315 68 T C -1.578 173.140 174.700 0.031 0.000 1.291 68 T CA -0.671 61.494 62.100 0.109 0.000 1.028 68 T CB 1.738 70.597 68.868 -0.015 0.000 1.235 68 T HN 0.842 nan 8.240 nan 0.000 0.491 69 E N 1.791 121.891 120.200 -0.167 0.000 2.360 69 E HA 0.486 4.852 4.350 0.027 0.000 0.269 69 E C -0.842 175.693 176.600 -0.109 0.000 1.022 69 E CA -0.103 56.015 56.400 -0.471 0.000 0.887 69 E CB 0.419 29.815 29.700 -0.507 0.000 0.990 69 E HN 0.412 nan 8.360 nan 0.000 0.426 70 F N -0.343 119.364 119.950 -0.406 0.000 2.668 70 F HA 0.464 5.009 4.527 0.029 0.000 0.309 70 F C -1.265 174.370 175.800 -0.275 0.000 1.117 70 F CA -1.227 56.578 58.000 -0.326 0.000 0.951 70 F CB 1.303 39.993 39.000 -0.518 0.000 1.323 70 F HN 0.061 nan 8.300 nan 0.000 0.451 71 T N 4.447 118.724 114.554 -0.462 0.000 2.912 71 T HA 0.429 4.795 4.350 0.027 0.000 0.326 71 T C -2.803 171.623 174.700 -0.456 0.000 1.080 71 T CA -1.098 60.709 62.100 -0.488 0.000 1.000 71 T CB 1.004 69.750 68.868 -0.203 0.000 1.008 71 T HN 0.457 nan 8.240 nan 0.000 0.473 72 P HA 0.242 nan 4.420 nan 0.000 0.269 72 P C -0.115 177.198 177.300 0.021 0.000 1.209 72 P CA -0.093 62.862 63.100 -0.242 0.000 0.776 72 P CB 0.736 32.325 31.700 -0.185 0.000 0.876 73 T N -2.447 112.217 114.554 0.184 0.000 2.831 73 T HA 0.256 4.622 4.350 0.027 0.000 0.287 73 T C 1.009 175.808 174.700 0.165 0.000 1.070 73 T CA -0.637 61.543 62.100 0.134 0.000 1.010 73 T CB 1.609 70.541 68.868 0.106 0.000 1.264 73 T HN 0.399 nan 8.240 nan 0.000 0.532 74 E N 0.530 120.794 120.200 0.107 0.000 2.047 74 E HA -0.164 4.202 4.350 0.027 0.000 0.191 74 E C 1.843 178.500 176.600 0.096 0.000 0.987 74 E CA 1.596 58.051 56.400 0.091 0.000 0.799 74 E CB -0.050 29.683 29.700 0.056 0.000 0.752 74 E HN 0.702 nan 8.360 nan 0.000 0.449 75 K N -0.042 120.408 120.400 0.084 0.000 2.166 75 K HA 0.045 4.381 4.320 0.027 0.000 0.201 75 K C 0.319 176.960 176.600 0.069 0.000 1.052 75 K CA 0.528 56.853 56.287 0.063 0.000 0.969 75 K CB 0.103 32.626 32.500 0.038 0.000 0.761 75 K HN -0.113 nan 8.250 nan 0.000 0.459 76 D N 2.814 123.268 120.400 0.092 0.000 2.450 76 D HA 0.020 4.676 4.640 0.027 0.000 0.247 76 D C -0.648 175.677 176.300 0.042 0.000 1.162 76 D CA 0.569 54.582 54.000 0.022 0.000 0.879 76 D CB 0.837 41.664 40.800 0.044 0.000 1.163 76 D HN 0.282 nan 8.370 nan 0.000 0.472 77 E N 1.707 121.844 120.200 -0.104 0.000 2.175 77 E HA 0.298 4.664 4.350 0.027 0.000 0.278 77 E C -0.765 175.724 176.600 -0.185 0.000 0.969 77 E CA -0.566 55.830 56.400 -0.006 0.000 0.796 77 E CB 1.153 30.857 29.700 0.007 0.000 1.104 77 E HN 0.339 nan 8.360 nan 0.000 0.395 78 Y N 0.740 121.198 120.300 0.264 0.000 2.468 78 Y HA 0.692 5.257 4.550 0.025 0.000 0.342 78 Y C 0.133 176.139 175.900 0.176 0.000 1.021 78 Y CA -0.706 57.500 58.100 0.177 0.000 1.079 78 Y CB 2.204 40.721 38.460 0.095 0.000 1.226 78 Y HN 0.583 nan 8.280 nan 0.000 0.460 79 A N 0.589 123.546 122.820 0.228 0.000 2.609 79 A HA 0.675 5.011 4.320 0.027 0.000 0.291 79 A C -1.882 175.747 177.584 0.075 0.000 1.096 79 A CA -0.747 51.380 52.037 0.149 0.000 0.684 79 A CB 1.118 20.174 19.000 0.093 0.000 1.282 79 A HN 0.832 nan 8.150 nan 0.000 0.412 80 c N 0.685 119.315 118.600 0.051 0.000 2.379 80 c HA 0.845 5.431 4.570 0.027 0.000 0.323 80 c C -0.032 174.042 174.090 -0.026 0.000 1.262 80 c CA -0.464 55.861 56.329 -0.006 0.000 1.581 80 c CB 0.515 43.024 42.510 -0.002 0.000 2.221 80 c HN 0.897 nan 8.230 nan 0.000 0.497 81 R N 4.640 125.100 120.500 -0.066 0.000 2.343 81 R HA 0.749 5.105 4.340 0.027 0.000 0.320 81 R C -1.663 174.564 176.300 -0.122 0.000 0.956 81 R CA -0.321 55.735 56.100 -0.072 0.000 0.836 81 R CB 1.298 31.562 30.300 -0.059 0.000 1.151 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.333 124.180 119.914 -0.111 0.000 2.487 82 V HA 0.376 4.512 4.120 0.027 0.000 0.298 82 V C -0.592 175.439 176.094 -0.105 0.000 1.028 82 V CA -0.972 61.238 62.300 -0.150 0.000 0.860 82 V CB 1.722 33.448 31.823 -0.162 0.000 0.991 82 V HN 0.716 nan 8.190 nan 0.000 0.427 83 N N 2.496 121.131 118.700 -0.108 0.000 2.321 83 N HA 0.532 5.288 4.740 0.027 0.000 0.299 83 N C -1.201 174.301 175.510 -0.013 0.000 1.048 83 N CA -0.398 52.618 53.050 -0.057 0.000 0.836 83 N CB 1.429 39.879 38.487 -0.062 0.000 1.269 83 N HN 0.903 nan 8.380 nan 0.000 0.486 84 H N 1.794 120.798 119.070 -0.109 0.000 3.064 84 H HA 0.165 4.728 4.556 0.012 0.000 0.352 84 H C 0.088 175.387 175.328 -0.049 0.000 1.260 84 H CA -0.523 55.466 56.048 -0.098 0.000 1.160 84 H CB 1.768 31.459 29.762 -0.119 0.000 1.879 84 H HN 0.288 nan 8.280 nan 0.000 0.544 85 V N 3.080 122.696 119.914 -0.498 0.000 2.568 85 V HA -0.222 3.914 4.120 0.027 0.000 0.253 85 V C 2.063 178.108 176.094 -0.083 0.000 1.072 85 V CA 3.049 65.191 62.300 -0.264 0.000 1.084 85 V CB -0.626 31.020 31.823 -0.294 0.000 0.676 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -2.003 112.584 114.554 0.054 0.000 3.118 86 T HA 0.140 4.506 4.350 0.027 0.000 0.260 86 T C 0.556 175.316 174.700 0.101 0.000 1.139 86 T CA 0.295 62.484 62.100 0.149 0.000 1.085 86 T CB -0.420 68.621 68.868 0.288 0.000 0.934 86 T HN 0.386 nan 8.240 nan 0.000 0.518 87 L N 2.222 123.492 121.223 0.079 0.000 2.296 87 L HA 0.416 4.772 4.340 0.027 0.000 0.286 87 L C 1.481 178.361 176.870 0.017 0.000 1.023 87 L CA -0.722 54.145 54.840 0.045 0.000 0.812 87 L CB 1.835 43.919 42.059 0.041 0.000 1.223 87 L HN 0.152 nan 8.230 nan 0.000 0.421 88 S N 1.458 117.166 115.700 0.013 0.000 2.461 88 S HA -0.043 4.443 4.470 0.027 0.000 0.228 88 S C 0.412 175.011 174.600 -0.002 0.000 1.005 88 S CA 0.120 58.322 58.200 0.004 0.000 0.942 88 S CB -0.110 63.094 63.200 0.006 0.000 0.776 88 S HN 0.749 nan 8.310 nan 0.000 0.514 89 Q N -0.305 119.494 119.800 -0.001 0.000 2.418 89 Q HA 0.627 4.983 4.340 0.027 0.000 0.282 89 Q C -3.526 172.468 176.000 -0.009 0.000 1.044 89 Q CA -2.525 53.274 55.803 -0.007 0.000 0.813 89 Q CB 0.781 29.516 28.738 -0.005 0.000 1.428 89 Q HN -0.062 nan 8.270 nan 0.000 0.402 90 P HA 0.032 nan 4.420 nan 0.000 0.265 90 P C -1.240 176.048 177.300 -0.020 0.000 1.193 90 P CA -0.047 63.038 63.100 -0.026 0.000 0.765 90 P CB 0.494 32.174 31.700 -0.034 0.000 0.823 91 K N 3.491 123.876 120.400 -0.024 0.000 2.248 91 K HA 0.387 4.723 4.320 0.027 0.000 0.281 91 K C -0.656 175.934 176.600 -0.017 0.000 1.054 91 K CA -0.447 55.830 56.287 -0.016 0.000 0.903 91 K CB 0.190 32.681 32.500 -0.015 0.000 1.077 91 K HN 0.407 nan 8.250 nan 0.000 0.474 92 I N 4.924 125.492 120.570 -0.004 0.000 2.339 92 I HA 0.195 4.381 4.170 0.027 0.000 0.290 92 I C -0.757 175.374 176.117 0.023 0.000 0.994 92 I CA -1.006 60.297 61.300 0.005 0.000 1.191 92 I CB 1.786 39.789 38.000 0.006 0.000 1.343 92 I HN 0.249 nan 8.210 nan 0.000 0.458 93 V N 6.999 126.936 119.914 0.038 0.000 2.384 93 V HA 0.306 4.442 4.120 0.027 0.000 0.287 93 V C 0.156 176.309 176.094 0.099 0.000 1.020 93 V CA -0.968 61.371 62.300 0.064 0.000 0.850 93 V CB 1.430 33.298 31.823 0.074 0.000 0.987 93 V HN 0.623 nan 8.190 nan 0.000 0.436 94 K N 3.231 123.691 120.400 0.101 0.000 2.270 94 K HA 0.169 4.506 4.320 0.027 0.000 0.276 94 K C -0.499 176.227 176.600 0.210 0.000 1.023 94 K CA -0.421 55.951 56.287 0.141 0.000 0.955 94 K CB 1.122 33.678 32.500 0.094 0.000 0.975 94 K HN 0.687 nan 8.250 nan 0.000 0.471 95 W N 4.037 125.395 121.300 0.096 0.000 2.303 95 W HA 0.037 4.711 4.660 0.024 0.000 0.318 95 W C -0.509 176.084 176.519 0.123 0.000 1.362 95 W CA 0.023 57.434 57.345 0.111 0.000 1.234 95 W CB 0.412 29.945 29.460 0.122 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 5.732 125.825 120.400 -0.511 0.000 2.481 96 D HA 0.154 4.810 4.640 0.027 0.000 0.246 96 D C 1.283 177.098 176.300 -0.808 0.000 1.109 96 D CA -0.610 53.041 54.000 -0.581 0.000 0.845 96 D CB 1.251 41.920 40.800 -0.218 0.000 1.160 96 D HN 0.668 nan 8.370 nan 0.000 0.534 97 R N 2.188 122.086 120.500 -1.003 0.000 2.293 97 R HA -0.042 4.314 4.340 0.027 0.000 0.219 97 R C -0.230 175.969 176.300 -0.170 0.000 1.091 97 R CA 0.851 56.593 56.100 -0.597 0.000 1.004 97 R CB 0.077 30.110 30.300 -0.444 0.000 0.865 97 R HN 0.156 nan 8.270 nan 0.000 0.469 98 D N 0.165 120.463 120.400 -0.169 0.000 2.325 98 D HA 0.203 4.859 4.640 0.027 0.000 0.225 98 D C 0.335 176.616 176.300 -0.033 0.000 1.096 98 D CA 0.481 54.441 54.000 -0.067 0.000 0.844 98 D CB 0.332 41.092 40.800 -0.067 0.000 0.925 98 D HN 0.292 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.585 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.314 55.300 0.024 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411