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 1i7u_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 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 I N 3.400 123.953 120.570 -0.029 0.000 2.710 1 I HA 0.017 2.263 4.170 -3.207 0.000 0.286 1 I C -0.248 175.897 176.117 0.047 0.000 1.181 1 I CA 0.796 62.077 61.300 -0.031 0.000 1.430 1 I CB 0.569 38.485 38.000 -0.140 0.000 1.367 1 I HN 0.564 nan 8.210 nan 0.000 0.577 2 Q N 6.805 126.658 119.800 0.087 0.000 2.271 2 Q HA 0.506 2.922 4.340 -3.207 0.000 0.268 2 Q C -1.266 174.849 176.000 0.191 0.000 1.021 2 Q CA -0.842 55.069 55.803 0.180 0.000 0.802 2 Q CB 2.704 31.527 28.738 0.142 0.000 1.282 2 Q HN 0.558 nan 8.270 nan 0.000 0.431 3 R N 1.008 121.676 120.500 0.279 0.000 2.561 3 R HA 0.492 2.908 4.340 -3.207 0.000 0.297 3 R C -0.733 175.695 176.300 0.212 0.000 0.969 3 R CA -0.671 55.557 56.100 0.213 0.000 0.879 3 R CB 1.993 32.409 30.300 0.193 0.000 1.178 3 R HN 0.451 nan 8.270 nan 0.000 0.445 4 T N 4.363 118.998 114.554 0.136 0.000 2.884 4 T HA 0.185 2.611 4.350 -3.207 0.000 0.298 4 T C -2.007 172.711 174.700 0.031 0.000 0.998 4 T CA -1.139 61.001 62.100 0.065 0.000 1.124 4 T CB 0.708 69.617 68.868 0.067 0.000 0.931 4 T HN 0.345 nan 8.240 nan 0.000 0.531 5 P HA 0.275 nan 4.420 nan 0.000 0.279 5 P C -0.633 176.670 177.300 0.004 0.000 1.239 5 P CA -0.602 62.483 63.100 -0.025 0.000 0.789 5 P CB 0.887 32.387 31.700 -0.333 0.000 0.933 6 K N 2.648 123.082 120.400 0.057 0.000 2.144 6 K HA 0.550 2.945 4.320 -3.207 0.000 0.270 6 K C 0.013 176.638 176.600 0.042 0.000 1.005 6 K CA -0.528 55.791 56.287 0.053 0.000 0.932 6 K CB 0.715 33.260 32.500 0.074 0.000 1.021 6 K HN 0.449 nan 8.250 nan 0.000 0.462 7 I N 2.188 122.794 120.570 0.060 0.000 2.499 7 I HA 0.207 2.453 4.170 -3.207 0.000 0.288 7 I C -0.776 175.431 176.117 0.150 0.000 1.048 7 I CA -0.697 60.652 61.300 0.082 0.000 1.062 7 I CB 2.004 40.028 38.000 0.040 0.000 1.238 7 I HN 0.414 nan 8.210 nan 0.000 0.426 8 Q N 5.278 125.226 119.800 0.247 0.000 2.323 8 Q HA 0.614 3.030 4.340 -3.207 0.000 0.271 8 Q C -1.429 174.847 176.000 0.461 0.000 1.048 8 Q CA -0.827 55.171 55.803 0.324 0.000 0.792 8 Q CB 3.620 32.542 28.738 0.307 0.000 1.280 8 Q HN 0.391 nan 8.270 nan 0.000 0.441 9 V N 3.764 123.931 119.914 0.422 0.000 2.409 9 V HA 0.617 2.813 4.120 -3.207 0.000 0.291 9 V C -1.027 175.396 176.094 0.549 0.000 1.020 9 V CA -0.642 61.866 62.300 0.347 0.000 0.848 9 V CB 0.297 32.274 31.823 0.257 0.000 0.990 9 V HN 0.745 nan 8.190 nan 0.000 0.430 10 Y N 1.642 122.046 120.300 0.174 0.000 2.750 10 Y HA 0.783 3.402 4.550 -3.219 0.000 0.335 10 Y C -0.315 175.626 175.900 0.068 0.000 1.252 10 Y CA -1.388 56.874 58.100 0.270 0.000 1.064 10 Y CB 0.949 39.539 38.460 0.217 0.000 1.321 10 Y HN 0.538 nan 8.280 nan 0.000 0.451 11 S N 0.646 116.539 115.700 0.322 0.000 2.608 11 S HA 0.457 3.003 4.470 -3.207 0.000 0.291 11 S C 0.753 175.481 174.600 0.214 0.000 1.146 11 S CA -0.556 57.743 58.200 0.164 0.000 1.043 11 S CB 2.230 65.656 63.200 0.377 0.000 1.037 11 S HN 1.020 nan 8.310 nan 0.000 0.520 12 R N 0.691 121.262 120.500 0.118 0.000 2.081 12 R HA -0.053 2.363 4.340 -3.207 0.000 0.235 12 R C 0.152 176.351 176.300 -0.168 0.000 1.131 12 R CA 1.215 57.289 56.100 -0.043 0.000 0.960 12 R CB -0.165 30.058 30.300 -0.128 0.000 0.856 12 R HN 0.782 nan 8.270 nan 0.000 0.436 13 H N -0.496 118.680 119.070 0.177 0.000 2.670 13 H HA 0.342 2.977 4.556 -3.202 0.000 0.361 13 H C -2.320 173.111 175.328 0.171 0.000 1.169 13 H CA -2.608 53.526 56.048 0.142 0.000 1.198 13 H CB 1.382 31.211 29.762 0.111 0.000 1.700 13 H HN 0.037 nan 8.280 nan 0.000 0.542 14 P HA 0.011 nan 4.420 nan 0.000 0.265 14 P C -0.650 176.785 177.300 0.224 0.000 1.193 14 P CA 0.009 63.237 63.100 0.214 0.000 0.765 14 P CB 0.371 32.159 31.700 0.146 0.000 0.823 15 A N 3.714 126.695 122.820 0.267 0.000 2.492 15 A HA 0.180 2.575 4.320 -3.207 0.000 0.254 15 A C 0.075 177.745 177.584 0.143 0.000 1.091 15 A CA 0.143 52.340 52.037 0.268 0.000 0.768 15 A CB -0.251 19.034 19.000 0.476 0.000 1.028 15 A HN 0.543 nan 8.150 nan 0.000 0.498 16 E N 2.771 123.019 120.200 0.080 0.000 2.244 16 E HA 0.160 2.586 4.350 -3.207 0.000 0.260 16 E C -1.048 175.556 176.600 0.007 0.000 0.884 16 E CA -1.041 55.381 56.400 0.038 0.000 0.777 16 E CB 1.238 30.948 29.700 0.017 0.000 1.197 16 E HN 0.705 nan 8.360 nan 0.000 0.416 17 N N 1.246 119.959 118.700 0.022 0.000 2.356 17 N HA -0.006 2.810 4.740 -3.207 0.000 0.252 17 N C 1.127 176.626 175.510 -0.019 0.000 1.241 17 N CA 1.533 54.589 53.050 0.009 0.000 0.861 17 N CB 0.877 39.382 38.487 0.029 0.000 1.075 17 N HN 0.947 nan 8.380 nan 0.000 0.461 18 G N 1.082 109.857 108.800 -0.041 0.000 2.179 18 G HA2 -0.302 1.734 3.960 -3.207 0.000 0.260 18 G HA3 -0.302 1.734 3.960 -3.207 0.000 0.260 18 G C -0.133 174.725 174.900 -0.070 0.000 0.977 18 G CA 0.262 45.333 45.100 -0.048 0.000 0.641 18 G HN 0.568 nan 8.290 nan 0.000 0.533 19 K N 1.234 121.578 120.400 -0.094 0.000 2.244 19 K HA 0.555 2.951 4.320 -3.207 0.000 0.260 19 K C 0.669 177.175 176.600 -0.158 0.000 0.951 19 K CA 0.028 56.254 56.287 -0.101 0.000 0.826 19 K CB 1.784 34.239 32.500 -0.075 0.000 1.108 19 K HN 0.433 nan 8.250 nan 0.000 0.433 20 S N 2.535 118.151 115.700 -0.140 0.000 2.558 20 S HA 0.059 2.605 4.470 -3.207 0.000 0.287 20 S C 0.161 174.679 174.600 -0.137 0.000 1.321 20 S CA -0.182 57.919 58.200 -0.164 0.000 1.048 20 S CB 0.471 63.602 63.200 -0.115 0.000 0.844 20 S HN 0.748 nan 8.310 nan 0.000 0.512 21 N N 0.032 118.637 118.700 -0.158 0.000 3.378 21 N HA 0.521 3.337 4.740 -3.207 0.000 0.294 21 N C -2.193 173.388 175.510 0.119 0.000 1.544 21 N CA -0.707 52.388 53.050 0.075 0.000 0.872 21 N CB 0.889 39.360 38.487 -0.026 0.000 1.670 21 N HN 0.601 nan 8.380 nan 0.000 0.551 22 F N 0.837 120.960 119.950 0.288 0.000 2.556 22 F HA 0.509 3.116 4.527 -3.200 0.000 0.314 22 F C -0.278 175.508 175.800 -0.024 0.000 1.106 22 F CA -0.726 57.382 58.000 0.179 0.000 0.911 22 F CB 1.671 40.711 39.000 0.067 0.000 1.190 22 F HN 0.236 nan 8.300 nan 0.000 0.448 23 L N 5.061 126.113 121.223 -0.285 0.000 2.282 23 L HA 0.553 2.969 4.340 -3.207 0.000 0.288 23 L C -0.938 175.690 176.870 -0.405 0.000 1.033 23 L CA -0.173 54.169 54.840 -0.830 0.000 0.807 23 L CB 0.420 41.521 42.059 -1.595 0.000 1.209 23 L HN 0.465 nan 8.230 nan 0.000 0.423 24 N N 3.569 121.974 118.700 -0.490 0.000 2.335 24 N HA 0.492 3.308 4.740 -3.207 0.000 0.304 24 N C -1.514 173.773 175.510 -0.372 0.000 1.135 24 N CA -0.357 52.435 53.050 -0.430 0.000 0.817 24 N CB 1.988 39.979 38.487 -0.825 0.000 1.294 24 N HN 0.644 nan 8.380 nan 0.000 0.497 25 c N 2.701 121.264 118.600 -0.061 0.000 2.442 25 c HA 0.427 3.073 4.570 -3.207 0.000 0.335 25 c C -1.264 173.012 174.090 0.309 0.000 1.134 25 c CA -0.739 55.650 56.329 0.100 0.000 1.344 25 c CB -1.093 41.451 42.510 0.058 0.000 1.956 25 c HN 0.687 nan 8.230 nan 0.000 0.438 26 Y N 6.490 126.952 120.300 0.270 0.000 2.335 26 Y HA 0.619 3.182 4.550 -3.312 0.000 0.339 26 Y C -0.137 175.924 175.900 0.269 0.000 0.987 26 Y CA -0.569 57.724 58.100 0.322 0.000 1.140 26 Y CB 1.387 40.089 38.460 0.402 0.000 1.173 26 Y HN 0.675 nan 8.280 nan 0.000 0.486 27 V N 3.562 123.437 119.914 -0.065 0.000 2.495 27 V HA 0.931 3.127 4.120 -3.207 0.000 0.298 27 V C -0.543 175.527 176.094 -0.040 0.000 1.031 27 V CA -0.350 61.908 62.300 -0.070 0.000 0.871 27 V CB 0.828 32.578 31.823 -0.121 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.432 28 S N 1.755 117.485 115.700 0.050 0.000 2.638 28 S HA 0.851 3.397 4.470 -3.207 0.000 0.274 28 S C 0.625 175.371 174.600 0.243 0.000 1.157 28 S CA -0.011 58.264 58.200 0.126 0.000 0.826 28 S CB 1.251 64.353 63.200 -0.163 0.000 1.139 28 S HN 2.624 nan 8.310 nan 0.000 0.474 29 G N 0.316 109.201 108.800 0.141 0.000 2.153 29 G HA2 -0.198 1.838 3.960 -3.207 0.000 0.252 29 G HA3 -0.198 1.838 3.960 -3.207 0.000 0.252 29 G C -0.215 174.785 174.900 0.166 0.000 0.994 29 G CA 0.704 45.873 45.100 0.117 0.000 0.698 29 G HN 1.626 nan 8.290 nan 0.000 0.521 30 F N -1.016 118.986 119.950 0.087 0.000 2.450 30 F HA 0.922 3.533 4.527 -3.194 0.000 0.328 30 F C 0.127 176.109 175.800 0.305 0.000 1.068 30 F CA -2.019 56.016 58.000 0.057 0.000 1.007 30 F CB 1.391 40.247 39.000 -0.240 0.000 1.251 30 F HN 0.191 nan 8.300 nan 0.000 0.492 31 H N 0.815 120.150 119.070 0.442 0.000 3.151 31 H HA 0.287 2.918 4.556 -3.208 0.000 0.333 31 H C -3.048 172.567 175.328 0.478 0.000 1.093 31 H CA -1.397 54.923 56.048 0.454 0.000 1.342 31 H CB 2.910 32.807 29.762 0.225 0.000 1.983 31 H HN 0.495 nan 8.280 nan 0.000 0.503 32 P HA 0.010 nan 4.420 nan 0.000 0.282 32 P C 0.717 178.128 177.300 0.185 0.000 1.286 32 P CA -0.020 63.233 63.100 0.254 0.000 0.777 32 P CB 0.822 32.615 31.700 0.155 0.000 1.184 33 S N -2.383 113.136 115.700 -0.302 0.000 2.481 33 S HA -0.075 2.471 4.470 -3.207 0.000 0.231 33 S C 0.547 175.127 174.600 -0.033 0.000 0.996 33 S CA 0.340 58.219 58.200 -0.536 0.000 0.942 33 S CB -1.110 61.314 63.200 -1.292 0.000 0.768 33 S HN 0.380 nan 8.310 nan 0.000 0.520 34 D N 1.186 121.574 120.400 -0.020 0.000 2.472 34 D HA 0.443 3.159 4.640 -3.207 0.000 0.248 34 D C -0.632 175.700 176.300 0.053 0.000 1.174 34 D CA 0.693 54.683 54.000 -0.016 0.000 0.883 34 D CB 0.183 40.947 40.800 -0.060 0.000 1.149 34 D HN 0.443 nan 8.370 nan 0.000 0.488 35 I N 1.880 122.450 120.570 0.000 0.000 2.842 35 I HA 0.227 2.473 4.170 -3.207 0.000 0.297 35 I C -1.421 174.632 176.117 -0.107 0.000 1.380 35 I CA -0.639 60.627 61.300 -0.056 0.000 1.018 35 I CB 1.705 39.559 38.000 -0.244 0.000 1.311 35 I HN 0.239 nan 8.210 nan 0.000 0.439 36 E N 5.516 125.629 120.200 -0.146 0.000 2.176 36 E HA 0.601 3.027 4.350 -3.207 0.000 0.267 36 E C -1.539 174.887 176.600 -0.291 0.000 0.893 36 E CA -0.706 55.593 56.400 -0.169 0.000 0.761 36 E CB 2.695 32.328 29.700 -0.112 0.000 1.133 36 E HN 0.256 nan 8.360 nan 0.000 0.409 37 V N 3.508 123.144 119.914 -0.463 0.000 2.577 37 V HA 0.352 2.548 4.120 -3.207 0.000 0.303 37 V C -0.705 175.101 176.094 -0.481 0.000 1.042 37 V CA -0.867 61.041 62.300 -0.653 0.000 0.872 37 V CB 1.939 32.924 31.823 -1.397 0.000 0.998 37 V HN 0.670 nan 8.190 nan 0.000 0.423 38 D N 3.728 123.963 120.400 -0.276 0.000 2.575 38 D HA 0.625 3.341 4.640 -3.207 0.000 0.236 38 D C -0.857 175.379 176.300 -0.106 0.000 1.075 38 D CA -0.345 53.565 54.000 -0.150 0.000 0.860 38 D CB 3.036 43.780 40.800 -0.093 0.000 1.475 38 D HN 0.299 nan 8.370 nan 0.000 0.474 39 L N 1.660 122.847 121.223 -0.060 0.000 2.317 39 L HA 0.522 2.938 4.340 -3.207 0.000 0.281 39 L C -0.447 176.420 176.870 -0.004 0.000 1.024 39 L CA -0.727 54.091 54.840 -0.037 0.000 0.810 39 L CB 1.323 43.352 42.059 -0.051 0.000 1.240 39 L HN 0.115 nan 8.230 nan 0.000 0.427 40 L N 3.344 124.580 121.223 0.022 0.000 2.362 40 L HA 0.561 2.977 4.340 -3.207 0.000 0.271 40 L C -0.427 176.444 176.870 0.002 0.000 1.002 40 L CA -0.691 54.156 54.840 0.012 0.000 0.818 40 L CB 2.098 44.154 42.059 -0.005 0.000 1.298 40 L HN 0.495 nan 8.230 nan 0.000 0.420 41 K N 3.080 123.434 120.400 -0.076 0.000 2.425 41 K HA 0.284 2.680 4.320 -3.207 0.000 0.259 41 K C -0.367 176.099 176.600 -0.224 0.000 0.978 41 K CA -0.452 55.654 56.287 -0.301 0.000 0.883 41 K CB 0.602 32.997 32.500 -0.175 0.000 1.110 41 K HN 0.655 nan 8.250 nan 0.000 0.436 42 N N 3.322 121.871 118.700 -0.253 0.000 2.721 42 N HA -0.229 2.587 4.740 -3.207 0.000 0.249 42 N C 0.563 176.028 175.510 -0.075 0.000 1.072 42 N CA 1.545 54.514 53.050 -0.134 0.000 0.710 42 N CB -1.179 37.239 38.487 -0.115 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.265 107.498 108.800 -0.062 0.000 2.241 43 G HA2 -0.307 1.728 3.960 -3.207 0.000 0.244 43 G HA3 -0.307 1.728 3.960 -3.207 0.000 0.244 43 G C -0.123 174.759 174.900 -0.031 0.000 0.998 43 G CA 0.560 45.638 45.100 -0.035 0.000 0.621 43 G HN 0.533 nan 8.290 nan 0.000 0.519 44 E N 0.213 120.391 120.200 -0.037 0.000 2.222 44 E HA 0.520 2.946 4.350 -3.207 0.000 0.272 44 E C 0.323 176.911 176.600 -0.019 0.000 0.982 44 E CA -0.942 55.443 56.400 -0.025 0.000 0.842 44 E CB 1.324 31.010 29.700 -0.022 0.000 1.144 44 E HN 0.265 nan 8.360 nan 0.000 0.397 45 R N 2.429 122.920 120.500 -0.015 0.000 2.401 45 R HA 0.149 2.565 4.340 -3.207 0.000 0.299 45 R C -0.353 175.946 176.300 -0.003 0.000 1.064 45 R CA -0.141 55.952 56.100 -0.011 0.000 1.000 45 R CB 0.254 30.545 30.300 -0.015 0.000 0.973 45 R HN 0.464 nan 8.270 nan 0.000 0.438 46 I N 4.812 125.385 120.570 0.004 0.000 2.441 46 I HA -0.032 2.214 4.170 -3.207 0.000 0.287 46 I C 1.580 177.699 176.117 0.005 0.000 1.049 46 I CA 0.199 61.507 61.300 0.013 0.000 1.381 46 I CB 1.459 39.473 38.000 0.023 0.000 1.409 46 I HN 0.774 nan 8.210 nan 0.000 0.523 47 E N 5.157 125.360 120.200 0.004 0.000 2.250 47 E HA -0.042 2.384 4.350 -3.207 0.000 0.192 47 E C 0.804 177.402 176.600 -0.004 0.000 0.986 47 E CA 0.223 56.624 56.400 0.001 0.000 0.849 47 E CB 0.203 29.903 29.700 0.001 0.000 0.797 47 E HN 0.272 nan 8.360 nan 0.000 0.482 48 K N 2.311 122.706 120.400 -0.008 0.000 2.502 48 K HA 0.214 2.610 4.320 -3.207 0.000 0.244 48 K C -1.302 175.272 176.600 -0.043 0.000 1.249 48 K CA -0.254 56.020 56.287 -0.022 0.000 1.193 48 K CB 0.311 32.801 32.500 -0.016 0.000 1.674 48 K HN 0.001 nan 8.250 nan 0.000 0.302 49 V N 2.416 122.303 119.914 -0.045 0.000 2.448 49 V HA 0.346 2.541 4.120 -3.207 0.000 0.295 49 V C 0.179 176.186 176.094 -0.144 0.000 1.025 49 V CA -0.850 61.407 62.300 -0.073 0.000 0.859 49 V CB 1.892 33.728 31.823 0.022 0.000 0.988 49 V HN 0.418 nan 8.190 nan 0.000 0.431 50 E N 2.602 122.558 120.200 -0.408 0.000 2.264 50 E HA 0.746 3.172 4.350 -3.207 0.000 0.260 50 E C -1.288 174.921 176.600 -0.652 0.000 0.961 50 E CA -0.810 55.247 56.400 -0.572 0.000 0.834 50 E CB 2.253 31.522 29.700 -0.719 0.000 1.230 50 E HN 0.978 nan 8.360 nan 0.000 0.412 51 H N -2.515 116.275 119.070 -0.466 0.000 3.016 51 H HA 0.412 3.041 4.556 -3.213 0.000 0.362 51 H C -0.869 174.401 175.328 -0.096 0.000 1.233 51 H CA -1.059 54.730 56.048 -0.433 0.000 1.124 51 H CB 0.692 29.791 29.762 -1.105 0.000 1.850 51 H HN 0.413 nan 8.280 nan 0.000 0.549 52 S N 0.614 116.435 115.700 0.202 0.000 2.608 52 S HA 0.130 2.676 4.470 -3.207 0.000 0.261 52 S C -0.307 174.406 174.600 0.187 0.000 1.314 52 S CA -0.703 57.607 58.200 0.183 0.000 0.992 52 S CB 0.401 63.720 63.200 0.198 0.000 0.935 52 S HN 0.673 nan 8.310 nan 0.000 0.564 53 D N 1.402 121.865 120.400 0.105 0.000 2.350 53 D HA 0.119 2.835 4.640 -3.207 0.000 0.249 53 D C 0.258 176.584 176.300 0.044 0.000 1.119 53 D CA -0.402 53.646 54.000 0.080 0.000 0.886 53 D CB 0.517 41.339 40.800 0.036 0.000 1.195 53 D HN 0.435 nan 8.370 nan 0.000 0.437 54 L N 2.163 123.410 121.223 0.040 0.000 2.601 54 L HA -0.013 2.403 4.340 -3.207 0.000 0.277 54 L C 0.114 176.958 176.870 -0.043 0.000 1.219 54 L CA 1.289 56.128 54.840 -0.001 0.000 0.915 54 L CB 0.099 42.158 42.059 -0.000 0.000 1.160 54 L HN 0.340 nan 8.230 nan 0.000 0.494 55 S N 4.589 120.163 115.700 -0.210 0.000 2.720 55 S HA 0.884 3.430 4.470 -3.207 0.000 0.287 55 S C -1.022 173.312 174.600 -0.443 0.000 1.168 55 S CA -0.528 57.423 58.200 -0.415 0.000 0.832 55 S CB 1.546 64.393 63.200 -0.589 0.000 1.166 55 S HN 0.532 nan 8.310 nan 0.000 0.493 56 F N -0.666 119.085 119.950 -0.333 0.000 2.662 56 F HA 0.825 3.444 4.527 -3.179 0.000 0.312 56 F C -0.268 175.579 175.800 0.079 0.000 1.113 56 F CA -0.943 56.938 58.000 -0.197 0.000 0.951 56 F CB 0.798 39.590 39.000 -0.348 0.000 1.344 56 F HN 0.385 nan 8.300 nan 0.000 0.462 57 S N 0.400 116.315 115.700 0.359 0.000 2.686 57 S HA 0.271 2.817 4.470 -3.207 0.000 0.270 57 S C 1.008 175.624 174.600 0.027 0.000 1.194 57 S CA -0.723 57.590 58.200 0.188 0.000 0.990 57 S CB 1.368 64.642 63.200 0.124 0.000 1.029 57 S HN 0.805 nan 8.310 nan 0.000 0.560 58 K N 0.925 121.268 120.400 -0.095 0.000 2.152 58 K HA -0.170 2.226 4.320 -3.207 0.000 0.206 58 K C 0.913 177.244 176.600 -0.448 0.000 1.048 58 K CA 1.722 57.849 56.287 -0.266 0.000 0.933 58 K CB -0.176 32.214 32.500 -0.182 0.000 0.721 58 K HN 0.670 nan 8.250 nan 0.000 0.447 59 D N -1.905 118.345 120.400 -0.250 0.000 2.319 59 D HA -0.118 2.598 4.640 -3.207 0.000 0.230 59 D C -0.262 175.987 176.300 -0.086 0.000 1.094 59 D CA 0.056 53.938 54.000 -0.197 0.000 0.856 59 D CB -0.549 40.223 40.800 -0.047 0.000 0.915 59 D HN 0.466 nan 8.370 nan 0.000 0.517 60 W N -0.016 121.243 121.300 -0.068 0.000 1.828 60 W HA -0.290 2.451 4.660 -3.199 0.000 0.253 60 W C 0.352 176.643 176.519 -0.380 0.000 1.019 60 W CA 0.442 57.616 57.345 -0.285 0.000 0.447 60 W CB -2.419 26.847 29.460 -0.324 0.000 2.033 60 W HN 0.195 nan 8.180 nan 0.000 1.268 61 S N 0.799 116.486 115.700 -0.022 0.000 2.564 61 S HA 0.558 3.104 4.470 -3.207 0.000 0.278 61 S C -0.166 174.277 174.600 -0.262 0.000 1.333 61 S CA -0.609 57.525 58.200 -0.109 0.000 1.048 61 S CB 0.759 63.967 63.200 0.013 0.000 0.900 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.763 121.492 119.950 -0.367 0.000 2.380 62 F HA 0.549 3.140 4.527 -3.225 0.000 0.325 62 F C 0.271 175.734 175.800 -0.562 0.000 1.136 62 F CA -0.533 57.114 58.000 -0.590 0.000 1.171 62 F CB 0.655 39.036 39.000 -1.032 0.000 1.230 62 F HN 0.762 nan 8.300 nan 0.000 0.554 63 Y N -0.391 119.894 120.300 -0.024 0.000 2.544 63 Y HA 0.822 5.423 4.550 0.085 0.000 0.342 63 Y C -2.075 173.959 175.900 0.224 0.000 1.062 63 Y CA -1.875 56.273 58.100 0.080 0.000 1.023 63 Y CB 1.053 39.533 38.460 0.032 0.000 1.308 63 Y HN 0.485 nan 8.280 nan 0.000 0.457 64 L N 3.693 125.176 121.223 0.434 0.000 2.466 64 L HA 0.566 2.982 4.340 -3.207 0.000 0.258 64 L C -1.750 175.396 176.870 0.460 0.000 0.973 64 L CA -1.111 53.953 54.840 0.374 0.000 0.826 64 L CB 2.659 44.900 42.059 0.303 0.000 1.372 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 1.910 123.385 121.223 0.420 0.000 2.325 65 L HA 0.559 2.975 4.340 -3.207 0.000 0.281 65 L C -1.463 175.611 176.870 0.340 0.000 1.004 65 L CA 0.002 55.127 54.840 0.475 0.000 0.823 65 L CB 1.073 43.369 42.059 0.396 0.000 1.236 65 L HN 0.267 nan 8.230 nan 0.000 0.415 66 Y N 5.429 125.905 120.300 0.294 0.000 2.361 66 Y HA 0.648 3.273 4.550 -3.208 0.000 0.332 66 Y C -0.573 175.449 175.900 0.204 0.000 1.101 66 Y CA -0.101 58.115 58.100 0.192 0.000 1.137 66 Y CB 1.502 40.006 38.460 0.073 0.000 1.207 66 Y HN 0.607 nan 8.280 nan 0.000 0.463 67 Y N -0.975 119.405 120.300 0.133 0.000 2.624 67 Y HA 0.769 3.392 4.550 -3.211 0.000 0.334 67 Y C -1.032 174.931 175.900 0.106 0.000 1.155 67 Y CA -1.309 56.836 58.100 0.074 0.000 1.046 67 Y CB 1.753 40.252 38.460 0.065 0.000 1.316 67 Y HN 0.530 nan 8.280 nan 0.000 0.457 68 T N 0.596 115.272 114.554 0.204 0.000 2.885 68 T HA 0.339 2.764 4.350 -3.207 0.000 0.322 68 T C -1.653 173.034 174.700 -0.022 0.000 1.387 68 T CA -0.721 61.425 62.100 0.077 0.000 1.041 68 T CB 1.489 70.327 68.868 -0.050 0.000 1.287 68 T HN 0.803 nan 8.240 nan 0.000 0.491 69 E N 2.039 122.107 120.200 -0.219 0.000 2.373 69 E HA 0.535 2.961 4.350 -3.207 0.000 0.267 69 E C -0.680 175.850 176.600 -0.116 0.000 1.032 69 E CA -0.183 55.904 56.400 -0.521 0.000 0.889 69 E CB 0.565 29.959 29.700 -0.509 0.000 0.984 69 E HN 0.439 nan 8.360 nan 0.000 0.425 70 F N -1.226 118.493 119.950 -0.384 0.000 2.719 70 F HA 0.442 3.046 4.527 -3.205 0.000 0.309 70 F C -1.431 174.236 175.800 -0.222 0.000 1.138 70 F CA -1.133 56.702 58.000 -0.275 0.000 0.943 70 F CB 1.188 39.952 39.000 -0.392 0.000 1.304 70 F HN 0.112 nan 8.300 nan 0.000 0.445 71 T N 4.608 118.894 114.554 -0.446 0.000 2.864 71 T HA 0.449 2.875 4.350 -3.207 0.000 0.310 71 T C -2.807 171.610 174.700 -0.473 0.000 1.040 71 T CA -1.098 60.707 62.100 -0.492 0.000 0.977 71 T CB 1.188 69.933 68.868 -0.204 0.000 0.976 71 T HN 0.510 nan 8.240 nan 0.000 0.459 72 P HA 0.259 nan 4.420 nan 0.000 0.269 72 P C -0.451 176.863 177.300 0.024 0.000 1.209 72 P CA -0.084 62.892 63.100 -0.206 0.000 0.776 72 P CB 0.787 32.428 31.700 -0.099 0.000 0.876 73 T N 0.675 115.334 114.554 0.175 0.000 2.916 73 T HA 0.132 2.558 4.350 -3.207 0.000 0.292 73 T C 1.151 175.943 174.700 0.152 0.000 1.064 73 T CA -0.409 61.768 62.100 0.128 0.000 1.011 73 T CB 1.895 70.834 68.868 0.118 0.000 1.152 73 T HN 0.490 nan 8.240 nan 0.000 0.510 74 E N 0.899 121.157 120.200 0.097 0.000 2.150 74 E HA -0.136 2.290 4.350 -3.207 0.000 0.193 74 E C 1.747 178.399 176.600 0.087 0.000 0.985 74 E CA 1.264 57.714 56.400 0.082 0.000 0.814 74 E CB 0.092 29.822 29.700 0.049 0.000 0.752 74 E HN 0.572 nan 8.360 nan 0.000 0.466 75 K N -0.262 120.188 120.400 0.085 0.000 2.276 75 K HA 0.056 2.452 4.320 -3.207 0.000 0.198 75 K C 0.031 176.678 176.600 0.080 0.000 1.052 75 K CA 0.046 56.374 56.287 0.068 0.000 0.984 75 K CB 0.158 32.684 32.500 0.043 0.000 0.836 75 K HN -0.097 nan 8.250 nan 0.000 0.490 76 D N 3.716 124.184 120.400 0.112 0.000 2.455 76 D HA -0.011 2.704 4.640 -3.207 0.000 0.241 76 D C -0.305 176.064 176.300 0.114 0.000 1.138 76 D CA 0.502 54.541 54.000 0.065 0.000 0.877 76 D CB 0.987 41.849 40.800 0.104 0.000 1.187 76 D HN 0.395 nan 8.370 nan 0.000 0.451 77 E N 1.588 121.760 120.200 -0.046 0.000 2.212 77 E HA 0.486 2.912 4.350 -3.207 0.000 0.268 77 E C -1.056 175.463 176.600 -0.135 0.000 0.902 77 E CA -0.815 55.630 56.400 0.074 0.000 0.779 77 E CB 1.359 31.100 29.700 0.068 0.000 1.172 77 E HN 0.295 nan 8.360 nan 0.000 0.409 78 Y N 0.445 120.912 120.300 0.278 0.000 2.598 78 Y HA 0.769 3.396 4.550 -3.206 0.000 0.340 78 Y C 0.016 176.011 175.900 0.158 0.000 1.038 78 Y CA -0.653 57.540 58.100 0.154 0.000 1.100 78 Y CB 2.553 41.022 38.460 0.015 0.000 1.281 78 Y HN 0.870 nan 8.280 nan 0.000 0.488 79 A N 0.033 122.983 122.820 0.218 0.000 2.586 79 A HA 0.638 3.034 4.320 -3.207 0.000 0.290 79 A C -1.985 175.641 177.584 0.069 0.000 1.086 79 A CA -0.747 51.378 52.037 0.147 0.000 0.665 79 A CB 0.978 20.039 19.000 0.102 0.000 1.279 79 A HN 0.847 nan 8.150 nan 0.000 0.423 80 c N 0.570 119.200 118.600 0.049 0.000 2.455 80 c HA 0.867 3.513 4.570 -3.207 0.000 0.320 80 c C -0.101 173.975 174.090 -0.022 0.000 1.226 80 c CA -0.448 55.878 56.329 -0.005 0.000 1.569 80 c CB 0.705 43.214 42.510 -0.002 0.000 2.200 80 c HN 0.926 nan 8.230 nan 0.000 0.491 81 R N 4.596 125.059 120.500 -0.061 0.000 2.393 81 R HA 0.785 3.201 4.340 -3.207 0.000 0.315 81 R C -1.711 174.521 176.300 -0.112 0.000 0.952 81 R CA -0.322 55.739 56.100 -0.065 0.000 0.842 81 R CB 1.417 31.684 30.300 -0.054 0.000 1.163 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 3.897 123.750 119.914 -0.101 0.000 2.680 82 V HA 0.445 2.641 4.120 -3.207 0.000 0.309 82 V C -0.749 175.288 176.094 -0.095 0.000 1.052 82 V CA -0.957 61.260 62.300 -0.138 0.000 0.908 82 V CB 1.975 33.704 31.823 -0.157 0.000 1.001 82 V HN 0.781 nan 8.190 nan 0.000 0.431 83 N N 1.968 120.610 118.700 -0.096 0.000 2.225 83 N HA 0.564 3.380 4.740 -3.207 0.000 0.298 83 N C -1.301 174.212 175.510 0.004 0.000 1.076 83 N CA -0.472 52.553 53.050 -0.043 0.000 0.792 83 N CB 1.765 40.223 38.487 -0.048 0.000 1.498 83 N HN 0.917 nan 8.380 nan 0.000 0.474 84 H N 1.315 120.330 119.070 -0.092 0.000 3.014 84 H HA 0.173 2.808 4.556 -3.203 0.000 0.337 84 H C 0.534 175.845 175.328 -0.028 0.000 1.320 84 H CA -0.349 55.653 56.048 -0.078 0.000 1.128 84 H CB 1.316 31.015 29.762 -0.106 0.000 1.862 84 H HN 0.284 nan 8.280 nan 0.000 0.536 85 V N 0.740 120.371 119.914 -0.473 0.000 2.688 85 V HA -0.179 2.016 4.120 -3.207 0.000 0.256 85 V C 1.843 177.916 176.094 -0.036 0.000 1.084 85 V CA 2.391 64.557 62.300 -0.223 0.000 1.103 85 V CB -1.583 30.091 31.823 -0.247 0.000 0.688 85 V HN 0.782 nan 8.190 nan 0.000 0.480 86 T N -1.770 112.864 114.554 0.134 0.000 3.113 86 T HA 0.283 2.709 4.350 -3.207 0.000 0.256 86 T C 0.511 175.279 174.700 0.113 0.000 1.131 86 T CA 0.205 62.411 62.100 0.176 0.000 1.074 86 T CB -0.566 68.474 68.868 0.286 0.000 0.944 86 T HN 0.481 nan 8.240 nan 0.000 0.516 87 L N 2.360 123.639 121.223 0.092 0.000 2.287 87 L HA 0.417 2.833 4.340 -3.207 0.000 0.287 87 L C 1.434 178.319 176.870 0.025 0.000 1.022 87 L CA -0.735 54.136 54.840 0.052 0.000 0.814 87 L CB 1.795 43.881 42.059 0.045 0.000 1.217 87 L HN 0.153 nan 8.230 nan 0.000 0.420 88 S N 1.399 117.110 115.700 0.019 0.000 2.481 88 S HA -0.040 2.506 4.470 -3.207 0.000 0.231 88 S C 0.485 175.087 174.600 0.003 0.000 0.996 88 S CA 0.333 58.538 58.200 0.009 0.000 0.942 88 S CB 0.113 63.319 63.200 0.010 0.000 0.768 88 S HN 0.734 nan 8.310 nan 0.000 0.520 89 Q N 0.555 120.358 119.800 0.004 0.000 2.377 89 Q HA 0.469 2.885 4.340 -3.207 0.000 0.279 89 Q C -3.201 172.796 176.000 -0.004 0.000 1.049 89 Q CA -2.384 53.418 55.803 -0.002 0.000 0.825 89 Q CB 1.892 30.630 28.738 0.000 0.000 1.401 89 Q HN 0.037 nan 8.270 nan 0.000 0.404 90 P HA -0.015 nan 4.420 nan 0.000 0.265 90 P C -1.504 175.788 177.300 -0.014 0.000 1.193 90 P CA 0.268 63.356 63.100 -0.019 0.000 0.765 90 P CB 0.383 32.068 31.700 -0.025 0.000 0.823 91 K N 3.872 124.260 120.400 -0.019 0.000 2.211 91 K HA 0.425 2.821 4.320 -3.207 0.000 0.275 91 K C -0.797 175.796 176.600 -0.012 0.000 1.024 91 K CA -0.436 55.844 56.287 -0.011 0.000 0.887 91 K CB 0.316 32.810 32.500 -0.011 0.000 1.084 91 K HN 0.395 nan 8.250 nan 0.000 0.463 92 I N 4.696 125.267 120.570 0.002 0.000 2.378 92 I HA 0.251 2.497 4.170 -3.207 0.000 0.291 92 I C -0.805 175.329 176.117 0.029 0.000 0.992 92 I CA -1.138 60.168 61.300 0.010 0.000 1.154 92 I CB 1.915 39.922 38.000 0.011 0.000 1.315 92 I HN 0.319 nan 8.210 nan 0.000 0.448 93 V N 7.430 127.371 119.914 0.045 0.000 2.444 93 V HA 0.409 2.605 4.120 -3.207 0.000 0.294 93 V C -0.325 175.833 176.094 0.107 0.000 1.022 93 V CA -0.557 61.786 62.300 0.072 0.000 0.850 93 V CB 1.660 33.532 31.823 0.081 0.000 0.992 93 V HN 0.663 nan 8.190 nan 0.000 0.426 94 K N 5.353 125.822 120.400 0.114 0.000 2.218 94 K HA 0.228 2.624 4.320 -3.207 0.000 0.276 94 K C -0.737 176.006 176.600 0.239 0.000 1.022 94 K CA -0.352 56.030 56.287 0.159 0.000 0.946 94 K CB 1.056 33.623 32.500 0.112 0.000 1.000 94 K HN 0.735 nan 8.250 nan 0.000 0.468 95 W N 3.984 125.346 121.300 0.103 0.000 2.304 95 W HA 0.046 2.781 4.660 -3.208 0.000 0.313 95 W C -0.538 176.054 176.519 0.123 0.000 1.323 95 W CA -0.065 57.352 57.345 0.120 0.000 1.223 95 W CB 0.439 29.986 29.460 0.144 0.000 1.237 95 W HN 0.441 nan 8.180 nan 0.000 0.535 96 D N 6.045 126.266 120.400 -0.299 0.000 2.471 96 D HA 0.132 2.848 4.640 -3.207 0.000 0.245 96 D C 1.308 177.199 176.300 -0.683 0.000 1.116 96 D CA -0.555 53.198 54.000 -0.412 0.000 0.853 96 D CB 1.091 41.806 40.800 -0.141 0.000 1.123 96 D HN 0.685 nan 8.370 nan 0.000 0.540 97 R N 2.163 122.063 120.500 -1.000 0.000 2.397 97 R HA -0.062 2.354 4.340 -3.207 0.000 0.213 97 R C -0.349 175.833 176.300 -0.197 0.000 1.102 97 R CA 0.955 56.643 56.100 -0.688 0.000 1.040 97 R CB 0.028 29.974 30.300 -0.590 0.000 0.844 97 R HN 0.173 nan 8.270 nan 0.000 0.478 98 D N 0.054 120.352 120.400 -0.171 0.000 2.402 98 D HA 0.212 2.928 4.640 -3.207 0.000 0.216 98 D C 0.367 176.655 176.300 -0.020 0.000 1.128 98 D CA 0.307 54.269 54.000 -0.063 0.000 0.833 98 D CB 0.381 41.142 40.800 -0.065 0.000 0.971 98 D HN 0.286 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.603 119.600 0.004 0.000 2.572 99 M HA 0.000 2.556 4.480 -3.207 0.000 0.227 99 M CA 0.000 55.329 55.300 0.049 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411