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 2f53_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N -0.171 120.393 120.570 -0.010 0.000 2.385 1 I HA 0.560 4.731 4.170 0.001 0.000 0.294 1 I C -0.530 175.616 176.117 0.049 0.000 0.988 1 I CA -0.480 60.830 61.300 0.017 0.000 1.265 1 I CB 1.277 39.282 38.000 0.008 0.000 1.388 1 I HN 0.667 nan 8.210 nan 0.000 0.480 2 Q N 5.434 125.292 119.800 0.097 0.000 2.257 2 Q HA 0.597 4.937 4.340 0.001 0.000 0.262 2 Q C -1.044 175.069 176.000 0.188 0.000 0.997 2 Q CA -0.883 55.029 55.803 0.181 0.000 0.873 2 Q CB 2.429 31.277 28.738 0.183 0.000 1.312 2 Q HN 0.624 nan 8.270 nan 0.000 0.450 3 R N 0.612 121.270 120.500 0.263 0.000 2.480 3 R HA 0.345 4.685 4.340 0.001 0.000 0.306 3 R C -0.631 175.798 176.300 0.214 0.000 0.958 3 R CA -0.470 55.754 56.100 0.206 0.000 0.861 3 R CB 2.005 32.412 30.300 0.177 0.000 1.171 3 R HN 0.451 nan 8.270 nan 0.000 0.445 4 T N 4.047 118.687 114.554 0.144 0.000 2.907 4 T HA 0.266 4.616 4.350 0.001 0.000 0.298 4 T C -2.123 172.595 174.700 0.031 0.000 1.017 4 T CA -1.683 60.464 62.100 0.078 0.000 1.118 4 T CB 0.668 69.588 68.868 0.087 0.000 0.948 4 T HN 0.309 nan 8.240 nan 0.000 0.531 5 P HA 0.238 nan 4.420 nan 0.000 0.271 5 P C -0.810 176.503 177.300 0.021 0.000 1.216 5 P CA -0.259 62.834 63.100 -0.012 0.000 0.776 5 P CB 0.523 32.077 31.700 -0.244 0.000 0.881 6 K N 2.564 123.004 120.400 0.066 0.000 2.118 6 K HA 0.578 4.898 4.320 0.001 0.000 0.267 6 K C -0.033 176.596 176.600 0.049 0.000 0.991 6 K CA -0.552 55.770 56.287 0.057 0.000 0.916 6 K CB 0.814 33.353 32.500 0.066 0.000 1.041 6 K HN 0.432 nan 8.250 nan 0.000 0.455 7 I N 2.614 123.223 120.570 0.065 0.000 2.499 7 I HA 0.135 4.305 4.170 0.001 0.000 0.288 7 I C -0.820 175.390 176.117 0.155 0.000 1.048 7 I CA -0.822 60.531 61.300 0.088 0.000 1.062 7 I CB 2.004 40.035 38.000 0.051 0.000 1.238 7 I HN 0.567 nan 8.210 nan 0.000 0.426 8 Q N 5.795 125.748 119.800 0.254 0.000 2.321 8 Q HA 0.720 5.060 4.340 0.001 0.000 0.270 8 Q C -1.570 174.713 176.000 0.471 0.000 1.032 8 Q CA -0.954 55.051 55.803 0.337 0.000 0.784 8 Q CB 2.903 31.800 28.738 0.266 0.000 1.264 8 Q HN 0.372 nan 8.270 nan 0.000 0.448 9 V N 4.063 124.228 119.914 0.418 0.000 2.370 9 V HA 0.606 4.726 4.120 0.001 0.000 0.283 9 V C -0.954 175.474 176.094 0.556 0.000 1.023 9 V CA -0.502 62.010 62.300 0.353 0.000 0.857 9 V CB -0.269 31.725 31.823 0.285 0.000 0.985 9 V HN 0.823 nan 8.190 nan 0.000 0.443 10 Y N 1.777 122.166 120.300 0.149 0.000 2.750 10 Y HA 0.774 5.324 4.550 0.001 0.000 0.335 10 Y C -0.313 175.574 175.900 -0.022 0.000 1.252 10 Y CA -1.340 56.884 58.100 0.207 0.000 1.064 10 Y CB 0.997 39.572 38.460 0.192 0.000 1.321 10 Y HN 0.517 nan 8.280 nan 0.000 0.451 11 S N 0.719 116.549 115.700 0.218 0.000 2.565 11 S HA 0.446 4.917 4.470 0.001 0.000 0.290 11 S C 0.717 175.397 174.600 0.133 0.000 1.150 11 S CA -0.555 57.696 58.200 0.086 0.000 1.058 11 S CB 2.189 65.554 63.200 0.275 0.000 1.032 11 S HN 1.020 nan 8.310 nan 0.000 0.510 12 R N 0.813 121.313 120.500 0.001 0.000 2.073 12 R HA -0.056 4.285 4.340 0.001 0.000 0.234 12 R C 0.107 176.278 176.300 -0.214 0.000 1.134 12 R CA 1.238 57.233 56.100 -0.176 0.000 0.952 12 R CB -0.178 29.888 30.300 -0.390 0.000 0.850 12 R HN 0.790 nan 8.270 nan 0.000 0.433 13 H N -0.569 118.592 119.070 0.151 0.000 2.670 13 H HA 0.349 4.906 4.556 0.001 0.000 0.361 13 H C -2.337 173.078 175.328 0.145 0.000 1.169 13 H CA -2.919 53.202 56.048 0.121 0.000 1.198 13 H CB 1.114 30.934 29.762 0.097 0.000 1.700 13 H HN 0.025 nan 8.280 nan 0.000 0.542 14 P HA 0.021 nan 4.420 nan 0.000 0.262 14 P C -0.553 176.864 177.300 0.194 0.000 1.182 14 P CA 0.078 63.296 63.100 0.198 0.000 0.761 14 P CB 0.271 32.053 31.700 0.137 0.000 0.795 15 A N 3.984 126.947 122.820 0.240 0.000 2.450 15 A HA 0.226 4.547 4.320 0.001 0.000 0.255 15 A C 0.107 177.774 177.584 0.138 0.000 1.096 15 A CA 0.084 52.260 52.037 0.231 0.000 0.778 15 A CB -0.109 19.175 19.000 0.474 0.000 1.031 15 A HN 0.547 nan 8.150 nan 0.000 0.494 16 E N 2.436 122.677 120.200 0.068 0.000 2.260 16 E HA 0.168 4.518 4.350 0.001 0.000 0.266 16 E C -1.129 175.473 176.600 0.004 0.000 0.887 16 E CA -1.076 55.346 56.400 0.037 0.000 0.777 16 E CB 1.323 31.035 29.700 0.018 0.000 1.205 16 E HN 0.699 nan 8.360 nan 0.000 0.414 17 N N 1.161 119.875 118.700 0.023 0.000 2.357 17 N HA 0.022 4.763 4.740 0.001 0.000 0.257 17 N C 1.094 176.594 175.510 -0.017 0.000 1.250 17 N CA 1.530 54.587 53.050 0.012 0.000 0.862 17 N CB 0.882 39.390 38.487 0.035 0.000 1.066 17 N HN 0.942 nan 8.380 nan 0.000 0.468 18 G N 1.285 110.062 108.800 -0.038 0.000 2.179 18 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 18 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 18 G C -0.195 174.663 174.900 -0.070 0.000 0.977 18 G CA 0.188 45.261 45.100 -0.045 0.000 0.641 18 G HN 0.568 nan 8.290 nan 0.000 0.533 19 K N 0.921 121.263 120.400 -0.096 0.000 2.235 19 K HA 0.566 4.887 4.320 0.001 0.000 0.266 19 K C 0.180 176.680 176.600 -0.168 0.000 0.980 19 K CA -0.326 55.901 56.287 -0.101 0.000 0.849 19 K CB 1.954 34.415 32.500 -0.064 0.000 1.098 19 K HN 0.113 nan 8.250 nan 0.000 0.445 20 S N 2.246 117.856 115.700 -0.149 0.000 2.558 20 S HA 0.021 4.492 4.470 0.001 0.000 0.288 20 S C -0.248 174.252 174.600 -0.167 0.000 1.318 20 S CA 0.192 58.274 58.200 -0.196 0.000 1.056 20 S CB 0.042 63.153 63.200 -0.148 0.000 0.853 20 S HN 0.774 nan 8.310 nan 0.000 0.505 21 N N 1.490 120.043 118.700 -0.244 0.000 3.439 21 N HA 0.551 5.292 4.740 0.001 0.000 0.313 21 N C -2.006 173.487 175.510 -0.029 0.000 1.598 21 N CA -0.764 52.271 53.050 -0.025 0.000 0.830 21 N CB 0.680 39.100 38.487 -0.113 0.000 1.849 21 N HN 0.477 nan 8.380 nan 0.000 0.598 22 F N 1.255 121.331 119.950 0.210 0.000 2.529 22 F HA 0.477 5.005 4.527 0.001 0.000 0.320 22 F C -0.712 175.025 175.800 -0.105 0.000 1.118 22 F CA -0.640 57.426 58.000 0.111 0.000 0.915 22 F CB 1.631 40.623 39.000 -0.013 0.000 1.161 22 F HN 0.231 nan 8.300 nan 0.000 0.445 23 L N 4.583 125.609 121.223 -0.327 0.000 2.276 23 L HA 0.454 4.795 4.340 0.001 0.000 0.286 23 L C -0.803 175.814 176.870 -0.421 0.000 1.061 23 L CA -0.091 54.205 54.840 -0.907 0.000 0.807 23 L CB 0.446 41.612 42.059 -1.488 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 N N 3.576 121.969 118.700 -0.511 0.000 2.370 24 N HA 0.543 5.284 4.740 0.001 0.000 0.303 24 N C -1.599 173.693 175.510 -0.362 0.000 1.103 24 N CA -0.717 52.064 53.050 -0.447 0.000 0.848 24 N CB 1.740 39.680 38.487 -0.912 0.000 1.235 24 N HN 0.576 nan 8.380 nan 0.000 0.496 25 c N 3.233 121.799 118.600 -0.056 0.000 2.407 25 c HA 0.372 4.943 4.570 0.001 0.000 0.328 25 c C -1.225 173.051 174.090 0.309 0.000 1.137 25 c CA -0.674 55.719 56.329 0.106 0.000 1.390 25 c CB -1.187 41.367 42.510 0.074 0.000 1.989 25 c HN 0.778 nan 8.230 nan 0.000 0.432 26 Y N 6.881 127.337 120.300 0.260 0.000 2.404 26 Y HA 0.551 5.102 4.550 0.001 0.000 0.344 26 Y C 0.025 176.090 175.900 0.275 0.000 0.970 26 Y CA -0.490 57.801 58.100 0.320 0.000 1.180 26 Y CB 1.033 39.739 38.460 0.410 0.000 1.138 26 Y HN 0.660 nan 8.280 nan 0.000 0.510 27 V N 3.918 123.849 119.914 0.029 0.000 2.427 27 V HA 0.909 5.030 4.120 0.001 0.000 0.286 27 V C -0.362 175.738 176.094 0.011 0.000 1.034 27 V CA -0.134 62.161 62.300 -0.008 0.000 0.893 27 V CB 0.671 32.456 31.823 -0.064 0.000 0.982 27 V HN 0.826 nan 8.190 nan 0.000 0.452 28 S N 1.943 117.686 115.700 0.072 0.000 2.671 28 S HA 0.829 5.300 4.470 0.001 0.000 0.277 28 S C 0.644 175.368 174.600 0.207 0.000 1.165 28 S CA -0.046 58.213 58.200 0.098 0.000 0.822 28 S CB 1.124 64.182 63.200 -0.237 0.000 1.150 28 S HN 2.597 nan 8.310 nan 0.000 0.479 29 G N 0.413 109.265 108.800 0.086 0.000 2.225 29 G HA2 -0.189 3.771 3.960 0.001 0.000 0.267 29 G HA3 -0.189 3.771 3.960 0.001 0.000 0.267 29 G C -0.249 174.726 174.900 0.126 0.000 1.024 29 G CA 0.790 45.935 45.100 0.076 0.000 0.784 29 G HN 1.682 nan 8.290 nan 0.000 0.507 30 F N -1.443 118.548 119.950 0.069 0.000 2.507 30 F HA 0.903 5.430 4.527 0.001 0.000 0.327 30 F C -0.146 175.809 175.800 0.258 0.000 1.068 30 F CA -2.088 55.929 58.000 0.029 0.000 0.965 30 F CB 1.486 40.328 39.000 -0.264 0.000 1.192 30 F HN 0.181 nan 8.300 nan 0.000 0.476 31 H N 1.617 120.919 119.070 0.387 0.000 3.087 31 H HA 0.407 4.964 4.556 0.001 0.000 0.348 31 H C -2.917 172.695 175.328 0.473 0.000 1.092 31 H CA -1.649 54.653 56.048 0.423 0.000 1.285 31 H CB 2.728 32.602 29.762 0.186 0.000 1.875 31 H HN 0.500 nan 8.280 nan 0.000 0.512 32 P HA 0.023 nan 4.420 nan 0.000 0.274 32 P C 0.569 177.991 177.300 0.203 0.000 1.260 32 P CA -0.096 63.124 63.100 0.201 0.000 0.793 32 P CB 0.839 32.622 31.700 0.140 0.000 1.048 33 S N -1.938 113.623 115.700 -0.230 0.000 2.423 33 S HA -0.081 4.389 4.470 0.001 0.000 0.231 33 S C 0.436 175.030 174.600 -0.009 0.000 1.014 33 S CA 0.563 58.478 58.200 -0.475 0.000 0.965 33 S CB -1.059 61.455 63.200 -1.144 0.000 0.785 33 S HN 0.354 nan 8.310 nan 0.000 0.495 34 D N 1.590 121.981 120.400 -0.015 0.000 2.417 34 D HA 0.511 5.152 4.640 0.001 0.000 0.250 34 D C -0.435 175.890 176.300 0.042 0.000 1.166 34 D CA 0.442 54.433 54.000 -0.016 0.000 0.881 34 D CB 0.682 41.447 40.800 -0.058 0.000 1.164 34 D HN 0.439 nan 8.370 nan 0.000 0.467 35 I N 0.699 121.258 120.570 -0.019 0.000 2.918 35 I HA 0.215 4.385 4.170 0.001 0.000 0.301 35 I C -1.474 174.560 176.117 -0.139 0.000 1.312 35 I CA -0.735 60.512 61.300 -0.089 0.000 1.007 35 I CB 2.227 40.017 38.000 -0.350 0.000 1.281 35 I HN 0.161 nan 8.210 nan 0.000 0.440 36 E N 5.883 125.979 120.200 -0.174 0.000 2.199 36 E HA 0.633 4.984 4.350 0.001 0.000 0.265 36 E C -2.033 174.379 176.600 -0.314 0.000 0.882 36 E CA -0.607 55.674 56.400 -0.199 0.000 0.759 36 E CB 2.032 31.655 29.700 -0.129 0.000 1.148 36 E HN 0.400 nan 8.360 nan 0.000 0.412 37 V N 4.638 124.251 119.914 -0.503 0.000 2.577 37 V HA 0.386 4.506 4.120 0.001 0.000 0.303 37 V C -0.764 175.036 176.094 -0.490 0.000 1.042 37 V CA -0.905 61.001 62.300 -0.656 0.000 0.872 37 V CB 1.885 32.910 31.823 -1.331 0.000 0.998 37 V HN 0.717 nan 8.190 nan 0.000 0.423 38 D N 3.943 124.177 120.400 -0.277 0.000 2.457 38 D HA 0.617 5.257 4.640 0.001 0.000 0.240 38 D C -0.745 175.491 176.300 -0.107 0.000 1.041 38 D CA -0.340 53.568 54.000 -0.153 0.000 0.861 38 D CB 3.002 43.743 40.800 -0.098 0.000 1.394 38 D HN 0.300 nan 8.370 nan 0.000 0.473 39 L N 1.782 122.971 121.223 -0.058 0.000 2.307 39 L HA 0.384 4.725 4.340 0.001 0.000 0.284 39 L C -0.792 176.078 176.870 -0.001 0.000 1.023 39 L CA -0.873 53.950 54.840 -0.029 0.000 0.810 39 L CB 1.057 43.098 42.059 -0.029 0.000 1.231 39 L HN 0.047 nan 8.230 nan 0.000 0.423 40 L N 3.760 124.994 121.223 0.017 0.000 2.334 40 L HA 0.491 4.831 4.340 0.001 0.000 0.273 40 L C -0.160 176.708 176.870 -0.003 0.000 1.013 40 L CA -0.405 54.439 54.840 0.007 0.000 0.816 40 L CB 1.543 43.598 42.059 -0.007 0.000 1.278 40 L HN 0.449 nan 8.230 nan 0.000 0.431 41 K N 2.855 123.208 120.400 -0.077 0.000 2.559 41 K HA 0.335 4.655 4.320 0.001 0.000 0.249 41 K C -0.506 175.973 176.600 -0.202 0.000 0.958 41 K CA -0.355 55.772 56.287 -0.268 0.000 0.901 41 K CB 0.395 32.809 32.500 -0.144 0.000 1.124 41 K HN 0.600 nan 8.250 nan 0.000 0.437 42 N N 3.137 121.699 118.700 -0.229 0.000 2.740 42 N HA -0.207 4.533 4.740 0.001 0.000 0.248 42 N C 0.513 175.981 175.510 -0.071 0.000 1.062 42 N CA 1.505 54.480 53.050 -0.125 0.000 0.704 42 N CB -1.222 37.199 38.487 -0.110 0.000 0.968 42 N HN 1.119 nan 8.380 nan 0.000 0.547 43 G N -1.013 107.752 108.800 -0.058 0.000 2.179 43 G HA2 -0.327 3.633 3.960 0.001 0.000 0.260 43 G HA3 -0.327 3.633 3.960 0.001 0.000 0.260 43 G C -0.188 174.693 174.900 -0.031 0.000 0.977 43 G CA 0.726 45.806 45.100 -0.034 0.000 0.641 43 G HN 0.570 nan 8.290 nan 0.000 0.533 44 E N 0.296 120.474 120.200 -0.037 0.000 2.166 44 E HA 0.414 4.764 4.350 0.001 0.000 0.275 44 E C 0.539 177.127 176.600 -0.020 0.000 0.941 44 E CA -0.943 55.441 56.400 -0.026 0.000 0.784 44 E CB 1.316 31.001 29.700 -0.024 0.000 1.115 44 E HN 0.385 nan 8.360 nan 0.000 0.399 45 R N 3.836 124.327 120.500 -0.016 0.000 2.538 45 R HA 0.046 4.387 4.340 0.001 0.000 0.282 45 R C -0.516 175.783 176.300 -0.001 0.000 1.009 45 R CA 0.043 56.135 56.100 -0.013 0.000 1.063 45 R CB 0.235 30.524 30.300 -0.018 0.000 0.945 45 R HN 0.508 nan 8.270 nan 0.000 0.414 46 I N 4.977 125.551 120.570 0.008 0.000 2.371 46 I HA 0.006 4.176 4.170 0.001 0.000 0.290 46 I C 1.189 177.313 176.117 0.013 0.000 1.028 46 I CA -0.137 61.176 61.300 0.022 0.000 1.345 46 I CB 1.633 39.657 38.000 0.040 0.000 1.407 46 I HN 0.793 nan 8.210 nan 0.000 0.501 47 E N 4.378 124.586 120.200 0.014 0.000 2.028 47 E HA -0.164 4.186 4.350 0.001 0.000 0.191 47 E C 0.868 177.474 176.600 0.010 0.000 0.988 47 E CA 1.046 57.452 56.400 0.010 0.000 0.799 47 E CB 0.104 29.810 29.700 0.009 0.000 0.755 47 E HN 0.403 nan 8.360 nan 0.000 0.447 48 K N 1.833 122.239 120.400 0.010 0.000 2.183 48 K HA 0.193 4.513 4.320 0.001 0.000 0.272 48 K C -1.504 175.091 176.600 -0.008 0.000 1.113 48 K CA -0.082 56.207 56.287 0.004 0.000 0.949 48 K CB 0.372 32.878 32.500 0.010 0.000 1.365 48 K HN -0.147 nan 8.250 nan 0.000 0.420 49 V N 3.877 123.779 119.914 -0.020 0.000 2.638 49 V HA 0.309 4.430 4.120 0.001 0.000 0.306 49 V C -0.514 175.502 176.094 -0.130 0.000 1.052 49 V CA -0.914 61.355 62.300 -0.052 0.000 0.885 49 V CB 1.864 33.712 31.823 0.042 0.000 0.999 49 V HN 0.742 nan 8.190 nan 0.000 0.424 50 E N 3.422 123.362 120.200 -0.434 0.000 2.264 50 E HA 0.696 5.047 4.350 0.001 0.000 0.260 50 E C -1.146 175.011 176.600 -0.739 0.000 0.961 50 E CA -0.794 55.237 56.400 -0.616 0.000 0.834 50 E CB 2.138 31.393 29.700 -0.743 0.000 1.230 50 E HN 0.922 nan 8.360 nan 0.000 0.412 51 H N -2.051 116.722 119.070 -0.495 0.000 3.017 51 H HA 0.378 4.934 4.556 0.001 0.000 0.346 51 H C -0.926 174.345 175.328 -0.094 0.000 1.286 51 H CA -0.991 54.803 56.048 -0.423 0.000 1.120 51 H CB 0.922 30.069 29.762 -1.024 0.000 1.860 51 H HN 0.550 nan 8.280 nan 0.000 0.542 52 S N 0.682 116.461 115.700 0.133 0.000 2.624 52 S HA 0.110 4.580 4.470 0.001 0.000 0.263 52 S C -0.200 174.484 174.600 0.140 0.000 1.287 52 S CA -0.729 57.551 58.200 0.133 0.000 0.990 52 S CB 0.619 63.929 63.200 0.182 0.000 0.950 52 S HN 0.568 nan 8.310 nan 0.000 0.561 53 D N 0.852 121.302 120.400 0.083 0.000 2.350 53 D HA 0.211 4.852 4.640 0.001 0.000 0.249 53 D C -0.013 176.308 176.300 0.036 0.000 1.119 53 D CA -0.345 53.691 54.000 0.062 0.000 0.886 53 D CB 0.597 41.414 40.800 0.029 0.000 1.195 53 D HN 0.477 nan 8.370 nan 0.000 0.437 54 L N 2.639 123.884 121.223 0.037 0.000 2.584 54 L HA 0.040 4.380 4.340 0.001 0.000 0.272 54 L C -0.013 176.836 176.870 -0.035 0.000 1.195 54 L CA 0.705 55.549 54.840 0.007 0.000 0.920 54 L CB -0.245 41.818 42.059 0.007 0.000 1.173 54 L HN 0.400 nan 8.230 nan 0.000 0.489 55 S N 3.983 119.547 115.700 -0.227 0.000 2.697 55 S HA 0.886 5.357 4.470 0.001 0.000 0.289 55 S C -0.726 173.636 174.600 -0.395 0.000 1.149 55 S CA -0.777 57.179 58.200 -0.407 0.000 0.850 55 S CB 1.668 64.519 63.200 -0.582 0.000 1.151 55 S HN 0.559 nan 8.310 nan 0.000 0.491 56 F N -1.597 118.190 119.950 -0.271 0.000 2.643 56 F HA 0.891 5.418 4.527 0.000 0.000 0.314 56 F C -0.280 175.533 175.800 0.022 0.000 1.096 56 F CA -1.026 56.868 58.000 -0.176 0.000 0.953 56 F CB 0.897 39.705 39.000 -0.321 0.000 1.345 56 F HN 0.538 nan 8.300 nan 0.000 0.468 57 S N 0.502 116.357 115.700 0.259 0.000 2.686 57 S HA 0.253 4.724 4.470 0.001 0.000 0.270 57 S C 1.112 175.695 174.600 -0.029 0.000 1.194 57 S CA -0.669 57.605 58.200 0.123 0.000 0.990 57 S CB 1.302 64.559 63.200 0.095 0.000 1.029 57 S HN 0.831 nan 8.310 nan 0.000 0.560 58 K N 0.993 121.311 120.400 -0.137 0.000 2.103 58 K HA -0.192 4.129 4.320 0.001 0.000 0.207 58 K C 0.896 177.196 176.600 -0.501 0.000 1.048 58 K CA 1.955 58.060 56.287 -0.304 0.000 0.930 58 K CB -0.349 32.035 32.500 -0.194 0.000 0.716 58 K HN 0.686 nan 8.250 nan 0.000 0.444 59 D N -1.800 118.428 120.400 -0.288 0.000 2.336 59 D HA -0.132 4.508 4.640 0.001 0.000 0.229 59 D C -0.144 176.078 176.300 -0.130 0.000 1.061 59 D CA 0.227 54.094 54.000 -0.221 0.000 0.875 59 D CB -0.541 40.224 40.800 -0.057 0.000 0.904 59 D HN 0.541 nan 8.370 nan 0.000 0.525 60 W N -0.073 121.203 121.300 -0.040 0.000 1.440 60 W HA -0.284 4.376 4.660 0.001 0.000 0.242 60 W C 0.361 176.668 176.519 -0.354 0.000 0.991 60 W CA 0.467 57.677 57.345 -0.225 0.000 0.407 60 W CB -2.399 26.875 29.460 -0.310 0.000 1.999 60 W HN 0.183 nan 8.180 nan 0.000 1.219 61 S N 0.926 116.605 115.700 -0.034 0.000 2.576 61 S HA 0.557 5.027 4.470 0.001 0.000 0.276 61 S C -0.179 174.226 174.600 -0.326 0.000 1.339 61 S CA -0.568 57.536 58.200 -0.159 0.000 1.039 61 S CB 0.722 63.905 63.200 -0.029 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.684 121.392 119.950 -0.404 0.000 2.380 62 F HA 0.533 5.060 4.527 0.001 0.000 0.325 62 F C 0.276 175.741 175.800 -0.558 0.000 1.136 62 F CA -0.641 57.008 58.000 -0.584 0.000 1.171 62 F CB 0.626 39.054 39.000 -0.954 0.000 1.230 62 F HN 0.754 nan 8.300 nan 0.000 0.554 63 Y N -0.199 120.108 120.300 0.010 0.000 2.534 63 Y HA 0.848 5.399 4.550 0.001 0.000 0.345 63 Y C -2.014 174.036 175.900 0.249 0.000 1.031 63 Y CA -1.864 56.296 58.100 0.101 0.000 1.022 63 Y CB 1.208 39.693 38.460 0.042 0.000 1.292 63 Y HN 0.487 nan 8.280 nan 0.000 0.459 64 L N 3.899 125.418 121.223 0.493 0.000 2.466 64 L HA 0.505 4.846 4.340 0.001 0.000 0.258 64 L C -1.751 175.400 176.870 0.468 0.000 0.973 64 L CA -1.052 54.036 54.840 0.413 0.000 0.826 64 L CB 2.631 44.893 42.059 0.337 0.000 1.372 64 L HN 0.742 nan 8.230 nan 0.000 0.409 65 L N 2.198 123.662 121.223 0.402 0.000 2.298 65 L HA 0.541 4.881 4.340 0.001 0.000 0.284 65 L C -1.392 175.629 176.870 0.252 0.000 1.013 65 L CA 0.046 55.140 54.840 0.423 0.000 0.824 65 L CB 0.848 43.121 42.059 0.357 0.000 1.221 65 L HN 0.267 nan 8.230 nan 0.000 0.418 66 Y N 5.454 125.910 120.300 0.260 0.000 2.342 66 Y HA 0.605 5.155 4.550 0.001 0.000 0.334 66 Y C -0.561 175.433 175.900 0.157 0.000 1.067 66 Y CA -0.103 58.086 58.100 0.147 0.000 1.128 66 Y CB 1.365 39.852 38.460 0.044 0.000 1.200 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 Y N -0.761 119.604 120.300 0.109 0.000 2.571 67 Y HA 0.819 5.370 4.550 0.001 0.000 0.341 67 Y C -0.864 175.097 175.900 0.101 0.000 1.076 67 Y CA -1.242 56.884 58.100 0.044 0.000 1.029 67 Y CB 1.927 40.379 38.460 -0.012 0.000 1.308 67 Y HN 0.521 nan 8.280 nan 0.000 0.461 68 T N 0.870 115.570 114.554 0.242 0.000 2.885 68 T HA 0.302 4.653 4.350 0.001 0.000 0.322 68 T C -1.664 173.101 174.700 0.109 0.000 1.387 68 T CA -0.799 61.401 62.100 0.167 0.000 1.041 68 T CB 1.491 70.372 68.868 0.023 0.000 1.287 68 T HN 0.800 nan 8.240 nan 0.000 0.491 69 E N 2.070 122.221 120.200 -0.082 0.000 2.360 69 E HA 0.508 4.858 4.350 0.001 0.000 0.269 69 E C -0.721 175.819 176.600 -0.099 0.000 1.022 69 E CA -0.176 55.960 56.400 -0.439 0.000 0.887 69 E CB 0.532 29.952 29.700 -0.466 0.000 0.990 69 E HN 0.421 nan 8.360 nan 0.000 0.426 70 F N -1.132 118.574 119.950 -0.406 0.000 2.668 70 F HA 0.483 5.010 4.527 0.001 0.000 0.309 70 F C -1.213 174.402 175.800 -0.309 0.000 1.117 70 F CA -1.169 56.623 58.000 -0.346 0.000 0.951 70 F CB 1.327 39.988 39.000 -0.565 0.000 1.323 70 F HN 0.068 nan 8.300 nan 0.000 0.451 71 T N 4.251 118.537 114.554 -0.448 0.000 2.912 71 T HA 0.429 4.780 4.350 0.001 0.000 0.326 71 T C -2.842 171.576 174.700 -0.470 0.000 1.080 71 T CA -1.156 60.648 62.100 -0.494 0.000 1.000 71 T CB 1.010 69.758 68.868 -0.200 0.000 1.008 71 T HN 0.440 nan 8.240 nan 0.000 0.473 72 P HA 0.235 nan 4.420 nan 0.000 0.268 72 P C -0.133 177.182 177.300 0.025 0.000 1.205 72 P CA -0.091 62.859 63.100 -0.249 0.000 0.771 72 P CB 0.655 32.241 31.700 -0.190 0.000 0.858 73 T N -2.302 112.372 114.554 0.200 0.000 2.864 73 T HA 0.253 4.603 4.350 0.001 0.000 0.289 73 T C 0.988 175.788 174.700 0.167 0.000 1.082 73 T CA -0.697 61.490 62.100 0.144 0.000 1.009 73 T CB 1.719 70.666 68.868 0.131 0.000 1.234 73 T HN 0.415 nan 8.240 nan 0.000 0.526 74 E N 0.200 120.464 120.200 0.106 0.000 2.106 74 E HA -0.095 4.255 4.350 0.001 0.000 0.192 74 E C 1.403 178.058 176.600 0.092 0.000 0.984 74 E CA 1.038 57.489 56.400 0.086 0.000 0.806 74 E CB 0.043 29.774 29.700 0.052 0.000 0.750 74 E HN 0.617 nan 8.360 nan 0.000 0.458 75 K N -0.067 120.390 120.400 0.094 0.000 2.391 75 K HA 0.099 4.419 4.320 0.001 0.000 0.197 75 K C -0.283 176.367 176.600 0.083 0.000 1.087 75 K CA -0.246 56.086 56.287 0.076 0.000 1.012 75 K CB 0.706 33.233 32.500 0.046 0.000 0.925 75 K HN 0.006 nan 8.250 nan 0.000 0.547 76 D N 3.066 123.539 120.400 0.121 0.000 2.425 76 D HA 0.018 4.658 4.640 0.001 0.000 0.247 76 D C -0.371 175.958 176.300 0.049 0.000 1.147 76 D CA 0.628 54.655 54.000 0.045 0.000 0.879 76 D CB 0.851 41.704 40.800 0.088 0.000 1.179 76 D HN 0.088 nan 8.370 nan 0.000 0.456 77 E N 2.027 122.168 120.200 -0.099 0.000 2.146 77 E HA 0.234 4.584 4.350 0.001 0.000 0.282 77 E C -0.689 175.816 176.600 -0.157 0.000 0.989 77 E CA -0.497 55.901 56.400 -0.004 0.000 0.799 77 E CB 0.977 30.683 29.700 0.011 0.000 1.088 77 E HN 0.340 nan 8.360 nan 0.000 0.397 78 Y N 1.166 121.632 120.300 0.276 0.000 2.420 78 Y HA 0.670 5.220 4.550 0.001 0.000 0.334 78 Y C 0.327 176.334 175.900 0.179 0.000 1.094 78 Y CA -0.598 57.617 58.100 0.191 0.000 1.126 78 Y CB 2.028 40.569 38.460 0.135 0.000 1.217 78 Y HN 0.586 nan 8.280 nan 0.000 0.462 79 A N 0.551 123.496 122.820 0.209 0.000 2.586 79 A HA 0.629 4.950 4.320 0.001 0.000 0.290 79 A C -1.950 175.676 177.584 0.069 0.000 1.086 79 A CA -0.751 51.371 52.037 0.143 0.000 0.665 79 A CB 0.977 20.034 19.000 0.095 0.000 1.279 79 A HN 0.806 nan 8.150 nan 0.000 0.423 80 c N 0.694 119.324 118.600 0.050 0.000 2.369 80 c HA 0.831 5.402 4.570 0.001 0.000 0.322 80 c C 0.015 174.091 174.090 -0.024 0.000 1.258 80 c CA -0.433 55.895 56.329 -0.001 0.000 1.487 80 c CB 0.318 42.833 42.510 0.009 0.000 2.165 80 c HN 0.896 nan 8.230 nan 0.000 0.483 81 R N 4.522 124.984 120.500 -0.062 0.000 2.393 81 R HA 0.805 5.145 4.340 0.001 0.000 0.310 81 R C -1.621 174.608 176.300 -0.119 0.000 0.968 81 R CA -0.323 55.735 56.100 -0.070 0.000 0.867 81 R CB 1.344 31.608 30.300 -0.060 0.000 1.124 81 R HN 0.652 nan 8.270 nan 0.000 0.450 82 V N 4.158 124.008 119.914 -0.106 0.000 2.638 82 V HA 0.396 4.516 4.120 0.001 0.000 0.306 82 V C -0.665 175.370 176.094 -0.098 0.000 1.052 82 V CA -0.901 61.314 62.300 -0.142 0.000 0.885 82 V CB 1.939 33.670 31.823 -0.154 0.000 0.999 82 V HN 0.874 nan 8.190 nan 0.000 0.424 83 N N 2.116 120.755 118.700 -0.101 0.000 2.269 83 N HA 0.587 5.328 4.740 0.001 0.000 0.304 83 N C -1.516 173.994 175.510 -0.001 0.000 1.072 83 N CA -0.542 52.479 53.050 -0.048 0.000 0.802 83 N CB 1.577 40.032 38.487 -0.054 0.000 1.348 83 N HN 0.922 nan 8.380 nan 0.000 0.484 84 H N 1.302 120.315 119.070 -0.095 0.000 3.014 84 H HA 0.096 4.653 4.556 0.001 0.000 0.337 84 H C 0.750 176.061 175.328 -0.029 0.000 1.320 84 H CA -0.535 55.465 56.048 -0.080 0.000 1.128 84 H CB 1.565 31.269 29.762 -0.097 0.000 1.862 84 H HN 0.349 nan 8.280 nan 0.000 0.536 85 V N 0.303 119.914 119.914 -0.505 0.000 2.490 85 V HA -0.171 3.949 4.120 0.001 0.000 0.250 85 V C 1.959 178.011 176.094 -0.069 0.000 1.061 85 V CA 2.341 64.495 62.300 -0.244 0.000 1.064 85 V CB -1.573 30.100 31.823 -0.250 0.000 0.670 85 V HN 0.801 nan 8.190 nan 0.000 0.461 86 T N -1.324 113.268 114.554 0.063 0.000 3.072 86 T HA 0.220 4.571 4.350 0.001 0.000 0.266 86 T C 0.577 175.342 174.700 0.108 0.000 1.127 86 T CA 0.422 62.615 62.100 0.155 0.000 1.107 86 T CB -0.657 68.384 68.868 0.289 0.000 0.910 86 T HN 0.485 nan 8.240 nan 0.000 0.513 87 L N 1.933 123.210 121.223 0.090 0.000 2.317 87 L HA 0.451 4.792 4.340 0.001 0.000 0.281 87 L C 1.222 178.105 176.870 0.022 0.000 1.024 87 L CA -0.751 54.120 54.840 0.053 0.000 0.810 87 L CB 1.911 44.000 42.059 0.050 0.000 1.240 87 L HN 0.121 nan 8.230 nan 0.000 0.427 88 S N 0.702 116.412 115.700 0.016 0.000 2.524 88 S HA 0.184 4.655 4.470 0.001 0.000 0.216 88 S C 0.410 175.011 174.600 0.001 0.000 0.987 88 S CA -0.213 57.991 58.200 0.006 0.000 0.909 88 S CB 0.195 63.400 63.200 0.008 0.000 0.781 88 S HN 0.724 nan 8.310 nan 0.000 0.521 89 Q N 0.769 120.570 119.800 0.002 0.000 2.418 89 Q HA 0.497 4.838 4.340 0.001 0.000 0.282 89 Q C -3.177 172.820 176.000 -0.006 0.000 1.044 89 Q CA -2.381 53.420 55.803 -0.003 0.000 0.813 89 Q CB 1.868 30.606 28.738 -0.001 0.000 1.428 89 Q HN 0.078 nan 8.270 nan 0.000 0.402 90 P HA 0.049 nan 4.420 nan 0.000 0.271 90 P C -0.973 176.318 177.300 -0.016 0.000 1.216 90 P CA -0.274 62.814 63.100 -0.021 0.000 0.776 90 P CB 0.500 32.183 31.700 -0.028 0.000 0.881 91 C N 5.529 124.817 119.300 -0.020 0.000 2.273 91 C HA 0.475 4.936 4.460 0.001 0.000 0.328 91 C C -0.290 174.692 174.990 -0.014 0.000 1.275 91 C CA -0.604 58.407 59.018 -0.012 0.000 1.704 91 C CB -1.433 26.300 27.740 -0.012 0.000 2.326 91 C HN 0.371 nan 8.230 nan 0.000 0.517 92 I N 7.456 128.026 120.570 -0.001 0.000 2.339 92 I HA 0.388 4.559 4.170 0.001 0.000 0.290 92 I C -0.087 176.045 176.117 0.026 0.000 0.994 92 I CA -0.237 61.067 61.300 0.008 0.000 1.191 92 I CB 1.392 39.398 38.000 0.009 0.000 1.343 92 I HN 0.330 nan 8.210 nan 0.000 0.458 93 V N 7.245 127.183 119.914 0.041 0.000 2.409 93 V HA 0.340 4.460 4.120 0.001 0.000 0.291 93 V C 0.259 176.414 176.094 0.102 0.000 1.020 93 V CA -1.004 61.336 62.300 0.068 0.000 0.848 93 V CB 1.869 33.738 31.823 0.078 0.000 0.990 93 V HN 0.616 nan 8.190 nan 0.000 0.430 94 K N 3.223 123.688 120.400 0.108 0.000 2.218 94 K HA 0.238 4.558 4.320 0.001 0.000 0.276 94 K C -0.544 176.194 176.600 0.229 0.000 1.022 94 K CA -0.492 55.887 56.287 0.153 0.000 0.946 94 K CB 1.308 33.871 32.500 0.105 0.000 1.000 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 3.961 125.320 121.300 0.098 0.000 2.303 95 W HA 0.026 4.686 4.660 0.001 0.000 0.318 95 W C -0.522 176.069 176.519 0.121 0.000 1.362 95 W CA 0.062 57.476 57.345 0.115 0.000 1.234 95 W CB 0.431 29.971 29.460 0.133 0.000 1.248 95 W HN 0.440 nan 8.180 nan 0.000 0.546 96 D N 6.104 126.275 120.400 -0.381 0.000 2.454 96 D HA 0.123 4.763 4.640 0.001 0.000 0.247 96 D C 1.412 177.298 176.300 -0.690 0.000 1.129 96 D CA -0.554 53.152 54.000 -0.490 0.000 0.877 96 D CB 0.950 41.649 40.800 -0.168 0.000 1.082 96 D HN 0.681 nan 8.370 nan 0.000 0.537 97 R N 2.162 122.008 120.500 -1.090 0.000 2.316 97 R HA -0.109 4.231 4.340 0.001 0.000 0.232 97 R C -0.226 175.991 176.300 -0.137 0.000 1.137 97 R CA 1.038 56.796 56.100 -0.570 0.000 1.012 97 R CB 0.008 30.015 30.300 -0.490 0.000 0.859 97 R HN 0.144 nan 8.270 nan 0.000 0.474 98 D N 0.080 120.388 120.400 -0.153 0.000 2.339 98 D HA 0.177 4.818 4.640 0.001 0.000 0.217 98 D C 0.556 176.846 176.300 -0.015 0.000 1.050 98 D CA 0.579 54.546 54.000 -0.055 0.000 0.856 98 D CB 0.286 41.049 40.800 -0.063 0.000 0.922 98 D HN 0.325 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.323 55.300 0.039 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411