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 2zqs_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDASS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.638 176.600 0.064 0.000 0.988 6 K CA 0.000 56.314 56.287 0.044 0.000 0.838 6 K CB 0.000 32.518 32.500 0.031 0.000 1.064 7 L N -0.575 120.669 121.223 0.035 0.000 0.588 7 L HA -0.141 4.200 4.340 0.002 0.000 0.356 7 L C -2.436 174.494 176.870 0.100 0.000 1.004 7 L CA -0.859 54.003 54.840 0.037 0.000 1.223 7 L CB -1.055 41.073 42.059 0.115 0.000 0.066 7 L HN 0.622 nan 8.230 nan 0.000 0.099 8 P HA 0.175 nan 4.420 nan 0.000 0.271 8 P C -2.413 175.070 177.300 0.305 0.000 1.238 8 P CA -0.762 62.460 63.100 0.204 0.000 0.794 8 P CB 0.039 31.872 31.700 0.222 0.000 0.959 9 P HA 0.013 nan 4.420 nan 0.000 0.262 9 P C 0.971 178.302 177.300 0.050 0.000 1.182 9 P CA 1.644 64.815 63.100 0.118 0.000 0.761 9 P CB -0.090 31.654 31.700 0.072 0.000 0.795 10 G N 1.017 109.830 108.800 0.021 0.000 2.253 10 G HA2 -0.244 3.718 3.960 0.002 0.000 0.251 10 G HA3 -0.244 3.718 3.960 0.002 0.000 0.251 10 G C -0.286 174.530 174.900 -0.141 0.000 0.998 10 G CA -0.507 44.535 45.100 -0.097 0.000 0.621 10 G HN 0.417 nan 8.290 nan 0.000 0.524 11 W N 1.449 122.765 121.300 0.026 0.000 2.272 11 W HA 0.644 5.305 4.660 0.002 0.000 0.318 11 W C 0.637 177.221 176.519 0.108 0.000 1.255 11 W CA 0.074 57.436 57.345 0.028 0.000 1.200 11 W CB 0.826 30.298 29.460 0.021 0.000 1.170 11 W HN 0.312 nan 8.180 nan 0.000 0.549 12 E N 2.817 123.267 120.200 0.416 0.000 2.343 12 E HA 0.178 4.529 4.350 0.002 0.000 0.278 12 E C -1.307 175.439 176.600 0.243 0.000 0.910 12 E CA -0.950 55.640 56.400 0.317 0.000 0.757 12 E CB 1.435 31.340 29.700 0.341 0.000 1.218 12 E HN 0.343 nan 8.360 nan 0.000 0.435 13 K N 3.577 124.053 120.400 0.127 0.000 2.322 13 K HA 0.250 4.572 4.320 0.002 0.000 0.283 13 K C -0.612 175.833 176.600 -0.258 0.000 1.042 13 K CA -0.228 55.934 56.287 -0.208 0.000 0.958 13 K CB 0.566 32.949 32.500 -0.194 0.000 0.984 13 K HN 0.427 nan 8.250 nan 0.000 0.473 14 R N 3.068 123.258 120.500 -0.517 0.000 2.922 14 R HA 0.487 4.828 4.340 0.002 0.000 0.256 14 R C -0.671 175.335 176.300 -0.489 0.000 1.138 14 R CA -0.978 54.814 56.100 -0.514 0.000 0.995 14 R CB 1.330 31.204 30.300 -0.710 0.000 1.226 14 R HN 0.716 nan 8.270 nan 0.000 0.481 15 M N 0.181 119.646 119.600 -0.225 0.000 2.433 15 M HA 0.343 4.824 4.480 0.002 0.000 0.290 15 M C -1.060 175.363 176.300 0.205 0.000 1.173 15 M CA -0.361 54.967 55.300 0.047 0.000 0.905 15 M CB 2.441 35.057 32.600 0.027 0.000 1.692 15 M HN 0.505 nan 8.290 nan 0.000 0.462 16 S N 3.263 119.157 115.700 0.322 0.000 2.562 16 S HA 0.319 4.790 4.470 0.002 0.000 0.281 16 S C -0.124 174.536 174.600 0.101 0.000 1.333 16 S CA -0.425 57.897 58.200 0.203 0.000 1.052 16 S CB 0.478 63.755 63.200 0.128 0.000 0.884 16 S HN 0.653 nan 8.310 nan 0.000 0.506 17 R N 1.432 121.967 120.500 0.059 0.000 2.543 17 R HA 0.158 4.499 4.340 0.002 0.000 0.277 17 R C 0.944 177.262 176.300 0.029 0.000 1.074 17 R CA 0.124 56.244 56.100 0.033 0.000 1.076 17 R CB 0.389 30.697 30.300 0.013 0.000 0.993 17 R HN 0.807 nan 8.270 nan 0.000 0.459 18 S N 0.606 116.321 115.700 0.024 0.000 3.533 18 S HA -0.208 4.263 4.470 0.002 0.000 0.347 18 S C -0.492 174.126 174.600 0.029 0.000 1.101 18 S CA 1.168 59.381 58.200 0.021 0.000 1.009 18 S CB -0.647 62.561 63.200 0.014 0.000 0.916 18 S HN 0.702 nan 8.310 nan 0.000 0.496 19 S N -2.476 113.249 115.700 0.043 0.000 2.588 19 S HA 0.677 5.149 4.470 0.002 0.000 0.269 19 S C 0.607 175.249 174.600 0.070 0.000 1.157 19 S CA 0.134 58.368 58.200 0.056 0.000 0.824 19 S CB 1.318 64.561 63.200 0.071 0.000 1.126 19 S HN 0.817 nan 8.310 nan 0.000 0.464 20 G N 0.883 109.728 108.800 0.075 0.000 2.939 20 G HA2 0.184 4.145 3.960 0.002 0.000 0.216 20 G HA3 0.184 4.145 3.960 0.002 0.000 0.216 20 G C -0.081 174.892 174.900 0.121 0.000 1.125 20 G CA -0.291 44.856 45.100 0.078 0.000 0.766 20 G HN 0.545 nan 8.290 nan 0.000 0.541 21 R N 0.901 121.505 120.500 0.173 0.000 2.513 21 R HA 0.256 4.597 4.340 0.002 0.000 0.333 21 R C -0.067 176.478 176.300 0.408 0.000 0.925 21 R CA 0.078 56.359 56.100 0.302 0.000 1.072 21 R CB 0.188 30.760 30.300 0.455 0.000 0.914 21 R HN 0.021 nan 8.270 nan 0.000 0.408 22 V N 5.778 125.890 119.914 0.330 0.000 2.607 22 V HA 0.411 4.532 4.120 0.002 0.000 0.289 22 V C -0.243 176.074 176.094 0.373 0.000 1.053 22 V CA -0.110 62.322 62.300 0.219 0.000 0.996 22 V CB 0.443 32.302 31.823 0.060 0.000 0.995 22 V HN 0.795 nan 8.190 nan 0.000 0.476 23 Y N 3.070 123.328 120.300 -0.070 0.000 2.853 23 Y HA 0.742 5.293 4.550 0.002 0.000 0.326 23 Y C -1.896 173.801 175.900 -0.340 0.000 1.384 23 Y CA -2.161 55.880 58.100 -0.098 0.000 1.077 23 Y CB 1.157 39.510 38.460 -0.177 0.000 1.395 23 Y HN 0.403 nan 8.280 nan 0.000 0.451 24 Y N 1.284 121.696 120.300 0.187 0.000 2.393 24 Y HA 0.615 5.166 4.550 0.002 0.000 0.341 24 Y C -1.065 175.127 175.900 0.487 0.000 0.988 24 Y CA -1.019 57.206 58.100 0.208 0.000 1.078 24 Y CB 1.956 40.505 38.460 0.149 0.000 1.203 24 Y HN 0.634 nan 8.280 nan 0.000 0.453 25 F N 3.414 123.522 119.950 0.264 0.000 2.551 25 F HA 0.487 5.015 4.527 0.002 0.000 0.316 25 F C -1.022 174.581 175.800 -0.328 0.000 1.089 25 F CA -0.938 57.072 58.000 0.017 0.000 0.915 25 F CB 1.449 40.349 39.000 -0.167 0.000 1.186 25 F HN 0.466 nan 8.300 nan 0.000 0.456 26 N N 4.138 121.884 118.700 -1.590 0.000 2.476 26 N HA 0.134 4.875 4.740 0.002 0.000 0.257 26 N C 0.503 175.114 175.510 -1.498 0.000 0.970 26 N CA -0.210 51.886 53.050 -1.591 0.000 0.938 26 N CB 0.521 37.879 38.487 -1.883 0.000 1.144 26 N HN 0.758 nan 8.380 nan 0.000 0.500 27 H N 3.364 122.017 119.070 -0.696 0.000 2.545 27 H HA 0.013 4.570 4.556 0.002 0.000 0.282 27 H C 1.291 176.477 175.328 -0.236 0.000 1.020 27 H CA 0.975 56.851 56.048 -0.285 0.000 1.243 27 H CB 0.970 30.726 29.762 -0.010 0.000 1.377 27 H HN 0.591 nan 8.280 nan 0.000 0.581 28 I N 0.051 120.477 120.570 -0.241 0.000 3.081 28 I HA -0.093 4.078 4.170 0.002 0.000 0.274 28 I C 2.114 178.115 176.117 -0.194 0.000 1.178 28 I CA 1.152 62.359 61.300 -0.155 0.000 1.460 28 I CB 0.199 38.119 38.000 -0.133 0.000 1.137 28 I HN 0.148 nan 8.210 nan 0.000 0.443 29 T N -3.730 110.617 114.554 -0.344 0.000 3.001 29 T HA 0.211 4.562 4.350 0.002 0.000 0.251 29 T C 0.744 175.280 174.700 -0.274 0.000 1.040 29 T CA 0.075 62.002 62.100 -0.288 0.000 0.985 29 T CB -0.255 68.420 68.868 -0.322 0.000 1.011 29 T HN 0.339 nan 8.240 nan 0.000 0.509 30 N N 0.710 119.155 118.700 -0.425 0.000 2.828 30 N HA -0.153 4.588 4.740 0.002 0.000 0.248 30 N C 0.122 175.488 175.510 -0.242 0.000 1.044 30 N CA 0.045 52.917 53.050 -0.296 0.000 0.851 30 N CB -1.373 37.154 38.487 0.068 0.000 1.136 30 N HN 0.772 nan 8.380 nan 0.000 0.572 31 A N 0.280 122.846 122.820 -0.423 0.000 2.371 31 A HA 0.644 4.965 4.320 0.002 0.000 0.257 31 A C 0.307 177.856 177.584 -0.060 0.000 1.089 31 A CA 0.341 52.267 52.037 -0.184 0.000 0.794 31 A CB 0.772 19.679 19.000 -0.154 0.000 1.029 31 A HN 0.153 nan 8.150 nan 0.000 0.488 32 S N 0.514 116.313 115.700 0.164 0.000 2.536 32 S HA 0.664 5.135 4.470 0.002 0.000 0.287 32 S C -0.822 173.877 174.600 0.165 0.000 1.101 32 S CA -0.667 57.712 58.200 0.298 0.000 0.950 32 S CB 1.619 64.929 63.200 0.183 0.000 1.056 32 S HN 0.866 nan 8.310 nan 0.000 0.481 33 Q N 0.514 120.446 119.800 0.221 0.000 2.472 33 Q HA 0.354 4.695 4.340 0.002 0.000 0.281 33 Q C -0.849 175.218 176.000 0.112 0.000 0.997 33 Q CA -1.006 54.827 55.803 0.050 0.000 0.828 33 Q CB 0.502 29.332 28.738 0.153 0.000 1.443 33 Q HN 0.654 nan 8.270 nan 0.000 0.390 34 W N 0.669 122.120 121.300 0.251 0.000 2.476 34 W HA 0.075 4.736 4.660 0.002 0.000 0.281 34 W C 0.124 176.814 176.519 0.285 0.000 1.230 34 W CA 0.158 57.659 57.345 0.260 0.000 1.287 34 W CB 0.428 29.979 29.460 0.151 0.000 1.108 34 W HN 0.586 nan 8.180 nan 0.000 0.567 35 E N 0.946 121.355 120.200 0.349 0.000 2.360 35 E HA 0.091 4.442 4.350 0.002 0.000 0.269 35 E C 0.121 176.605 176.600 -0.193 0.000 1.022 35 E CA -0.304 56.163 56.400 0.111 0.000 0.887 35 E CB 0.403 30.117 29.700 0.023 0.000 0.990 35 E HN -0.091 nan 8.360 nan 0.000 0.426 36 R N 4.563 124.791 120.500 -0.453 0.000 2.489 36 R HA 0.029 4.370 4.340 0.002 0.000 0.287 36 R C -1.362 174.465 176.300 -0.788 0.000 1.053 36 R CA -1.075 54.343 56.100 -1.137 0.000 1.036 36 R CB 0.466 30.351 30.300 -0.692 0.000 0.966 36 R HN 0.437 nan 8.270 nan 0.000 0.432 37 P HA -0.054 nan 4.420 nan 0.000 0.230 37 P C -0.751 176.213 177.300 -0.561 0.000 1.158 37 P CA 0.745 63.280 63.100 -0.942 0.000 0.769 37 P CB 0.360 30.967 31.700 -1.822 0.000 0.807 38 S N -2.278 113.160 115.700 -0.436 0.000 2.537 38 S HA 0.662 5.133 4.470 0.002 0.000 0.270 38 S C -0.065 174.417 174.600 -0.198 0.000 1.142 38 S CA -0.642 57.403 58.200 -0.258 0.000 0.870 38 S CB 1.623 64.704 63.200 -0.198 0.000 1.112 38 S HN 0.131 nan 8.310 nan 0.000 0.466 46 K N 1.898 122.295 120.400 -0.005 0.000 2.156 46 K HA 0.623 4.944 4.320 0.002 0.000 0.271 46 K C -0.262 176.340 176.600 0.003 0.000 0.995 46 K CA -0.812 55.473 56.287 -0.002 0.000 0.890 46 K CB 0.880 33.378 32.500 -0.003 0.000 1.073 46 K HN 0.633 nan 8.250 nan 0.000 0.454 47 N N 2.196 120.898 118.700 0.004 0.000 2.277 47 N HA 0.294 5.035 4.740 0.002 0.000 0.286 47 N C -0.095 175.419 175.510 0.007 0.000 1.140 47 N CA -0.339 52.716 53.050 0.007 0.000 0.799 47 N CB 1.821 40.312 38.487 0.007 0.000 1.596 47 N HN 0.718 nan 8.380 nan 0.000 0.473 48 G N 0.368 109.174 108.800 0.010 0.000 2.160 48 G HA2 -0.355 3.607 3.960 0.002 0.000 0.251 48 G HA3 -0.355 3.607 3.960 0.002 0.000 0.251 48 G C 0.537 175.442 174.900 0.009 0.000 1.008 48 G CA 0.728 45.833 45.100 0.009 0.000 0.724 48 G HN 0.746 nan 8.290 nan 0.000 0.514 49 Q N -0.206 119.601 119.800 0.012 0.000 2.230 49 Q HA 0.315 4.656 4.340 0.002 0.000 0.202 49 Q C 2.005 178.015 176.000 0.016 0.000 0.963 49 Q CA 1.677 57.487 55.803 0.012 0.000 0.866 49 Q CB -0.261 28.485 28.738 0.013 0.000 0.931 49 Q HN 1.937 nan 8.270 nan 0.000 0.452 50 G N 1.186 109.997 108.800 0.019 0.000 2.641 50 G HA2 -0.355 3.606 3.960 0.002 0.000 0.254 50 G HA3 -0.355 3.606 3.960 0.002 0.000 0.254 50 G C -0.618 174.303 174.900 0.034 0.000 1.315 50 G CA 0.177 45.290 45.100 0.021 0.000 0.907 50 G HN 0.609 nan 8.290 nan 0.000 0.572 51 E N 0.421 120.646 120.200 0.042 0.000 2.232 51 E HA 0.697 5.048 4.350 0.002 0.000 0.264 51 E C -2.309 174.348 176.600 0.095 0.000 0.973 51 E CA -1.760 54.688 56.400 0.080 0.000 0.849 51 E CB 1.583 31.352 29.700 0.115 0.000 1.198 51 E HN 0.566 nan 8.360 nan 0.000 0.407 52 P HA 0.031 nan 4.420 nan 0.000 0.269 52 P C -0.198 177.218 177.300 0.192 0.000 1.209 52 P CA -0.178 62.984 63.100 0.103 0.000 0.776 52 P CB 1.329 33.046 31.700 0.028 0.000 0.876 53 A N 2.929 125.818 122.820 0.115 0.000 2.067 53 A HA 0.001 4.322 4.320 0.002 0.000 0.217 53 A C 1.185 178.885 177.584 0.194 0.000 1.156 53 A CA 0.797 52.901 52.037 0.112 0.000 0.683 53 A CB -0.220 18.807 19.000 0.044 0.000 0.808 53 A HN 0.644 nan 8.150 nan 0.000 0.455 54 R N -0.827 119.757 120.500 0.141 0.000 2.604 54 R HA 0.494 4.835 4.340 0.002 0.000 0.270 54 R C -1.786 174.391 176.300 -0.205 0.000 1.052 54 R CA -0.198 55.919 56.100 0.030 0.000 0.902 54 R CB 2.059 32.356 30.300 -0.005 0.000 1.233 54 R HN 0.287 nan 8.270 nan 0.000 0.455 55 V N 0.199 119.786 119.914 -0.545 0.000 3.078 55 V HA 0.717 4.838 4.120 0.002 0.000 0.311 55 V C -1.163 174.568 176.094 -0.605 0.000 1.138 55 V CA -1.139 60.781 62.300 -0.633 0.000 1.007 55 V CB 2.002 33.275 31.823 -0.917 0.000 1.045 55 V HN 0.875 nan 8.190 nan 0.000 0.432 56 R N 1.159 121.463 120.500 -0.328 0.000 2.437 56 R HA 0.816 5.157 4.340 0.002 0.000 0.310 56 R C -1.524 174.742 176.300 -0.056 0.000 0.955 56 R CA -0.115 55.911 56.100 -0.125 0.000 0.851 56 R CB 1.408 31.671 30.300 -0.061 0.000 1.161 56 R HN 1.017 nan 8.270 nan 0.000 0.446 57 C N 1.625 121.012 119.300 0.145 0.000 2.898 57 C HA 0.629 5.090 4.460 0.002 0.000 0.304 57 C C -0.454 174.665 174.990 0.215 0.000 1.237 57 C CA -0.596 58.511 59.018 0.149 0.000 1.529 57 C CB 2.432 30.315 27.740 0.237 0.000 2.021 57 C HN 0.866 nan 8.230 nan 0.000 0.474 58 S N 0.745 116.531 115.700 0.143 0.000 2.664 58 S HA 0.860 5.331 4.470 0.002 0.000 0.304 58 S C -0.947 173.941 174.600 0.481 0.000 1.099 58 S CA -0.431 57.937 58.200 0.280 0.000 1.003 58 S CB 1.327 64.638 63.200 0.184 0.000 1.092 58 S HN 0.968 nan 8.310 nan 0.000 0.525 59 H N -0.214 119.145 119.070 0.482 0.000 3.017 59 H HA 0.590 5.147 4.556 0.002 0.000 0.346 59 H C -1.992 173.586 175.328 0.417 0.000 1.286 59 H CA -1.054 55.346 56.048 0.587 0.000 1.120 59 H CB 0.629 30.736 29.762 0.575 0.000 1.860 59 H HN 0.581 nan 8.280 nan 0.000 0.542 60 L N 2.772 124.078 121.223 0.138 0.000 2.372 60 L HA 0.437 4.778 4.340 0.002 0.000 0.274 60 L C -1.591 175.253 176.870 -0.044 0.000 0.988 60 L CA -1.062 53.669 54.840 -0.181 0.000 0.833 60 L CB 1.202 43.034 42.059 -0.377 0.000 1.236 60 L HN 0.539 nan 8.230 nan 0.000 0.410 61 L N 6.090 127.235 121.223 -0.130 0.000 2.317 61 L HA 0.648 4.989 4.340 0.002 0.000 0.281 61 L C -1.208 175.601 176.870 -0.101 0.000 1.024 61 L CA -0.195 54.574 54.840 -0.118 0.000 0.810 61 L CB 1.897 43.892 42.059 -0.107 0.000 1.240 61 L HN 0.357 nan 8.230 nan 0.000 0.427 62 V N 5.444 125.300 119.914 -0.096 0.000 2.376 62 V HA 0.451 4.573 4.120 0.002 0.000 0.287 62 V C 0.035 176.093 176.094 -0.060 0.000 1.015 62 V CA -0.804 61.479 62.300 -0.027 0.000 0.834 62 V CB 1.215 33.074 31.823 0.059 0.000 1.001 62 V HN 0.748 nan 8.190 nan 0.000 0.428 63 K N 3.276 123.623 120.400 -0.089 0.000 2.090 63 K HA 0.651 4.972 4.320 0.002 0.000 0.250 63 K C -0.472 176.081 176.600 -0.078 0.000 1.004 63 K CA -0.593 55.597 56.287 -0.163 0.000 0.919 63 K CB 1.073 33.473 32.500 -0.166 0.000 1.045 63 K HN 0.959 nan 8.250 nan 0.000 0.471 64 H N -3.031 116.036 119.070 -0.005 0.000 2.960 64 H HA 0.203 4.760 4.556 0.002 0.000 0.303 64 H C 0.634 175.966 175.328 0.007 0.000 1.412 64 H CA -0.784 55.268 56.048 0.006 0.000 1.227 64 H CB 0.698 30.477 29.762 0.029 0.000 1.912 64 H HN 0.478 nan 8.280 nan 0.000 0.583 65 S N -1.083 114.736 115.700 0.198 0.000 2.469 65 S HA -0.171 4.300 4.470 0.002 0.000 0.238 65 S C 0.993 175.676 174.600 0.138 0.000 0.998 65 S CA 0.978 59.246 58.200 0.114 0.000 0.957 65 S CB -0.292 62.961 63.200 0.088 0.000 0.764 65 S HN 0.620 nan 8.310 nan 0.000 0.514 66 Q N 1.284 121.287 119.800 0.338 0.000 2.280 66 Q HA 0.362 4.703 4.340 0.002 0.000 0.201 66 Q C -0.091 175.967 176.000 0.096 0.000 0.890 66 Q CA -0.005 55.957 55.803 0.266 0.000 0.947 66 Q CB 0.379 29.325 28.738 0.346 0.000 1.081 66 Q HN 0.492 nan 8.270 nan 0.000 0.502 67 S N 1.321 116.914 115.700 -0.178 0.000 2.562 67 S HA 0.030 4.501 4.470 0.002 0.000 0.281 67 S C 1.399 175.956 174.600 -0.071 0.000 1.333 67 S CA -0.293 57.763 58.200 -0.240 0.000 1.052 67 S CB 0.810 63.820 63.200 -0.316 0.000 0.884 67 S HN 0.413 nan 8.310 nan 0.000 0.506 68 R N 2.017 122.497 120.500 -0.033 0.000 2.316 68 R HA -0.070 4.271 4.340 0.002 0.000 0.232 68 R C 0.796 177.088 176.300 -0.013 0.000 1.137 68 R CA 1.242 57.339 56.100 -0.005 0.000 1.012 68 R CB -0.167 30.137 30.300 0.008 0.000 0.859 68 R HN 0.479 nan 8.270 nan 0.000 0.474 69 R N 1.044 121.524 120.500 -0.033 0.000 2.985 69 R HA 0.189 4.530 4.340 0.002 0.000 0.259 69 R C -2.575 173.698 176.300 -0.045 0.000 1.815 69 R CA -1.503 54.581 56.100 -0.027 0.000 1.278 69 R CB 1.399 31.690 30.300 -0.016 0.000 1.403 69 R HN 0.001 nan 8.270 nan 0.000 0.534 70 P HA 0.018 nan 4.420 nan 0.000 0.235 70 P C -0.880 176.394 177.300 -0.043 0.000 1.670 70 P CA 0.526 63.597 63.100 -0.048 0.000 1.017 70 P CB 0.189 31.874 31.700 -0.025 0.000 1.945 71 S N 0.124 115.794 115.700 -0.049 0.000 2.543 71 S HA 0.613 5.084 4.470 0.002 0.000 0.274 71 S C -1.044 173.527 174.600 -0.049 0.000 1.149 71 S CA -0.268 57.905 58.200 -0.044 0.000 0.866 71 S CB 1.334 64.521 63.200 -0.021 0.000 1.111 71 S HN 0.350 nan 8.310 nan 0.000 0.457 72 S N 3.374 119.031 115.700 -0.072 0.000 2.643 72 S HA 0.492 4.963 4.470 0.002 0.000 0.270 72 S C 0.721 175.271 174.600 -0.085 0.000 1.166 72 S CA -0.522 57.629 58.200 -0.081 0.000 0.815 72 S CB 0.162 63.234 63.200 -0.214 0.000 1.139 72 S HN 1.242 nan 8.310 nan 0.000 0.472 73 W N 1.063 122.349 121.300 -0.024 0.000 2.421 73 W HA 0.032 4.693 4.660 0.001 0.000 0.270 73 W C 1.260 177.764 176.519 -0.024 0.000 1.233 73 W CA 0.807 58.136 57.345 -0.026 0.000 1.226 73 W CB -0.937 28.503 29.460 -0.033 0.000 1.121 73 W HN 0.674 nan 8.180 nan 0.000 0.579 74 R N 1.189 121.097 120.500 -0.987 0.000 2.090 74 R HA -0.056 4.285 4.340 0.002 0.000 0.228 74 R C 0.675 176.767 176.300 -0.347 0.000 1.110 74 R CA 1.577 57.150 56.100 -0.879 0.000 0.973 74 R CB -0.189 29.509 30.300 -1.003 0.000 0.869 74 R HN 0.425 nan 8.270 nan 0.000 0.440 75 Q N -1.098 118.550 119.800 -0.253 0.000 2.386 75 Q HA 0.146 4.487 4.340 0.002 0.000 0.274 75 Q C -0.314 175.635 176.000 -0.085 0.000 1.011 75 Q CA -0.511 55.214 55.803 -0.129 0.000 0.867 75 Q CB 1.711 30.380 28.738 -0.114 0.000 1.409 75 Q HN -0.003 nan 8.270 nan 0.000 0.395 76 E N 1.851 122.023 120.200 -0.046 0.000 2.065 76 E HA -0.201 4.150 4.350 0.002 0.000 0.201 76 E C -0.303 176.279 176.600 -0.030 0.000 1.016 76 E CA 1.458 57.841 56.400 -0.027 0.000 0.818 76 E CB 0.343 30.035 29.700 -0.014 0.000 0.749 76 E HN 0.381 nan 8.360 nan 0.000 0.453 77 K N 0.768 121.149 120.400 -0.032 0.000 2.502 77 K HA 0.276 4.597 4.320 0.002 0.000 0.254 77 K C -1.256 175.324 176.600 -0.033 0.000 0.947 77 K CA -0.551 55.719 56.287 -0.027 0.000 0.834 77 K CB 1.239 33.729 32.500 -0.016 0.000 1.112 77 K HN 0.063 nan 8.250 nan 0.000 0.427 78 I N 4.595 125.143 120.570 -0.037 0.000 2.436 78 I HA 0.082 4.253 4.170 0.002 0.000 0.289 78 I C 1.132 177.243 176.117 -0.010 0.000 1.083 78 I CA 0.262 61.541 61.300 -0.035 0.000 1.372 78 I CB 0.487 38.457 38.000 -0.049 0.000 1.408 78 I HN 0.789 nan 8.210 nan 0.000 0.516 79 T N 2.908 117.460 114.554 -0.003 0.000 2.975 79 T HA 0.118 4.469 4.350 0.002 0.000 0.257 79 T C 0.822 175.535 174.700 0.021 0.000 1.003 79 T CA -0.529 61.577 62.100 0.009 0.000 0.932 79 T CB 0.132 69.001 68.868 0.001 0.000 1.087 79 T HN 0.628 nan 8.240 nan 0.000 0.512 80 R N 2.402 122.916 120.500 0.023 0.000 2.679 80 R HA 0.397 4.738 4.340 0.002 0.000 0.268 80 R C 0.390 176.727 176.300 0.062 0.000 1.044 80 R CA -0.104 56.013 56.100 0.029 0.000 1.105 80 R CB -0.265 30.048 30.300 0.022 0.000 0.989 80 R HN 0.243 nan 8.270 nan 0.000 0.447 81 T N -0.902 113.675 114.554 0.038 0.000 2.770 81 T HA 0.147 4.498 4.350 0.002 0.000 0.281 81 T C 1.001 175.704 174.700 0.006 0.000 0.981 81 T CA -0.663 61.453 62.100 0.027 0.000 0.955 81 T CB 1.011 69.876 68.868 -0.004 0.000 1.060 81 T HN 0.688 nan 8.240 nan 0.000 0.531 82 K N 0.063 120.390 120.400 -0.122 0.000 2.057 82 K HA -0.121 4.200 4.320 0.002 0.000 0.207 82 K C 2.244 178.810 176.600 -0.057 0.000 1.049 82 K CA 1.679 57.806 56.287 -0.266 0.000 0.931 82 K CB -0.184 32.081 32.500 -0.391 0.000 0.714 82 K HN 0.636 nan 8.250 nan 0.000 0.440 83 E N 0.767 120.945 120.200 -0.037 0.000 2.110 83 E HA -0.174 4.177 4.350 0.002 0.000 0.193 83 E C 1.703 178.301 176.600 -0.003 0.000 0.988 83 E CA 1.279 57.675 56.400 -0.006 0.000 0.804 83 E CB -0.095 29.595 29.700 -0.017 0.000 0.745 83 E HN 0.355 nan 8.360 nan 0.000 0.458 84 E N 0.403 120.598 120.200 -0.008 0.000 2.106 84 E HA -0.118 4.233 4.350 0.002 0.000 0.192 84 E C 2.041 178.633 176.600 -0.014 0.000 0.984 84 E CA 0.930 57.321 56.400 -0.016 0.000 0.806 84 E CB -0.157 29.536 29.700 -0.011 0.000 0.750 84 E HN 0.294 nan 8.360 nan 0.000 0.458 85 A N 1.268 124.101 122.820 0.022 0.000 1.898 85 A HA -0.146 4.175 4.320 0.002 0.000 0.216 85 A C 2.159 179.752 177.584 0.016 0.000 1.181 85 A CA 0.904 52.967 52.037 0.043 0.000 0.620 85 A CB -0.461 18.620 19.000 0.135 0.000 0.819 85 A HN 0.220 nan 8.150 nan 0.000 0.442 86 L N 0.819 122.064 121.223 0.037 0.000 2.083 86 L HA -0.174 4.167 4.340 0.002 0.000 0.209 86 L C 2.448 179.311 176.870 -0.011 0.000 1.083 86 L CA 2.718 57.582 54.840 0.040 0.000 0.752 86 L CB -0.659 41.482 42.059 0.136 0.000 0.899 86 L HN 0.676 nan 8.230 nan 0.000 0.433 87 E N -0.448 119.733 120.200 -0.032 0.000 2.077 87 E HA -0.247 4.104 4.350 0.002 0.000 0.193 87 E C 2.126 178.634 176.600 -0.153 0.000 0.989 87 E CA 1.712 58.068 56.400 -0.073 0.000 0.800 87 E CB -0.577 29.083 29.700 -0.068 0.000 0.746 87 E HN 0.604 nan 8.360 nan 0.000 0.452 88 L N 0.535 121.647 121.223 -0.186 0.000 2.056 88 L HA -0.139 4.202 4.340 0.002 0.000 0.207 88 L C 2.754 179.350 176.870 -0.457 0.000 1.078 88 L CA 0.582 55.190 54.840 -0.386 0.000 0.749 88 L CB -0.286 41.607 42.059 -0.277 0.000 0.901 88 L HN 0.229 nan 8.230 nan 0.000 0.433 89 I N 0.153 120.639 120.570 -0.140 0.000 2.179 89 I HA -0.275 3.896 4.170 0.002 0.000 0.242 89 I C 2.201 178.304 176.117 -0.024 0.000 1.088 89 I CA 1.409 62.715 61.300 0.011 0.000 1.357 89 I CB -1.095 36.910 38.000 0.008 0.000 1.051 89 I HN 0.382 nan 8.210 nan 0.000 0.409 90 N N 1.216 119.880 118.700 -0.060 0.000 2.149 90 N HA -0.129 4.613 4.740 0.002 0.000 0.188 90 N C 1.936 177.401 175.510 -0.074 0.000 1.019 90 N CA 1.556 54.581 53.050 -0.041 0.000 0.857 90 N CB -0.612 37.852 38.487 -0.037 0.000 0.997 90 N HN 0.422 nan 8.380 nan 0.000 0.426 91 G N -0.248 108.441 108.800 -0.184 0.000 2.402 91 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 91 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 91 G C 1.157 175.956 174.900 -0.167 0.000 1.162 91 G CA 0.456 45.418 45.100 -0.229 0.000 0.777 91 G HN 0.264 nan 8.290 nan 0.000 0.539 92 Y N 0.627 120.889 120.300 -0.062 0.000 2.200 92 Y HA 0.088 4.639 4.550 0.001 0.000 0.290 92 Y C 2.719 178.614 175.900 -0.010 0.000 1.137 92 Y CA 0.070 58.136 58.100 -0.056 0.000 1.163 92 Y CB -0.518 37.897 38.460 -0.075 0.000 0.988 92 Y HN 0.127 nan 8.280 nan 0.000 0.518 93 I N -0.121 120.541 120.570 0.152 0.000 2.163 93 I HA -0.329 3.842 4.170 0.002 0.000 0.243 93 I C 2.729 178.901 176.117 0.092 0.000 1.085 93 I CA 1.738 63.110 61.300 0.121 0.000 1.347 93 I CB -0.469 37.585 38.000 0.090 0.000 1.044 93 I HN 0.239 nan 8.210 nan 0.000 0.408 94 Q N 2.015 121.848 119.800 0.056 0.000 2.096 94 Q HA -0.296 4.045 4.340 0.002 0.000 0.204 94 Q C 2.088 178.126 176.000 0.062 0.000 0.982 94 Q CA 2.100 57.932 55.803 0.047 0.000 0.850 94 Q CB -0.233 28.515 28.738 0.017 0.000 0.901 94 Q HN 0.450 nan 8.270 nan 0.000 0.422 95 K N -0.050 120.390 120.400 0.066 0.000 2.097 95 K HA -0.074 4.247 4.320 0.002 0.000 0.206 95 K C 2.245 178.901 176.600 0.094 0.000 1.049 95 K CA 1.256 57.589 56.287 0.076 0.000 0.933 95 K CB -0.157 32.397 32.500 0.089 0.000 0.717 95 K HN 0.279 nan 8.250 nan 0.000 0.442 96 I N 0.831 121.469 120.570 0.114 0.000 2.286 96 I HA -0.228 3.943 4.170 0.002 0.000 0.245 96 I C 2.021 178.205 176.117 0.112 0.000 1.104 96 I CA 1.207 62.583 61.300 0.126 0.000 1.397 96 I CB -0.065 38.036 38.000 0.168 0.000 1.072 96 I HN 0.110 nan 8.210 nan 0.000 0.417 97 K N 0.436 120.899 120.400 0.104 0.000 2.288 97 K HA -0.087 4.234 4.320 0.002 0.000 0.201 97 K C 2.184 178.839 176.600 0.093 0.000 1.048 97 K CA 1.516 57.862 56.287 0.098 0.000 0.956 97 K CB -0.071 32.486 32.500 0.095 0.000 0.746 97 K HN 0.390 nan 8.250 nan 0.000 0.461 98 S N -0.803 114.947 115.700 0.083 0.000 2.446 98 S HA 0.053 4.524 4.470 0.002 0.000 0.225 98 S C 1.564 176.205 174.600 0.067 0.000 1.016 98 S CA 0.683 58.927 58.200 0.073 0.000 0.943 98 S CB 0.256 63.493 63.200 0.062 0.000 0.786 98 S HN 0.401 nan 8.310 nan 0.000 0.508 99 G N 0.999 109.841 108.800 0.071 0.000 2.176 99 G HA2 -0.289 3.672 3.960 0.002 0.000 0.232 99 G HA3 -0.289 3.672 3.960 0.002 0.000 0.232 99 G C 0.545 175.482 174.900 0.061 0.000 0.986 99 G CA 0.477 45.617 45.100 0.065 0.000 0.643 99 G HN 0.551 nan 8.290 nan 0.000 0.522 100 E N -0.140 120.097 120.200 0.061 0.000 2.150 100 E HA 0.025 4.377 4.350 0.002 0.000 0.193 100 E C 0.757 177.397 176.600 0.066 0.000 0.985 100 E CA 1.126 57.560 56.400 0.057 0.000 0.814 100 E CB 0.078 29.809 29.700 0.053 0.000 0.752 100 E HN 0.512 nan 8.360 nan 0.000 0.466 101 E N 0.727 120.974 120.200 0.078 0.000 2.393 101 E HA 0.125 4.476 4.350 0.002 0.000 0.273 101 E C -1.278 175.376 176.600 0.091 0.000 0.918 101 E CA -0.626 55.825 56.400 0.085 0.000 0.773 101 E CB 1.651 31.412 29.700 0.101 0.000 1.275 101 E HN 0.227 nan 8.360 nan 0.000 0.451 102 D N 0.243 120.697 120.400 0.089 0.000 2.272 102 D HA 0.127 4.768 4.640 0.002 0.000 0.247 102 D C 0.762 177.139 176.300 0.129 0.000 0.990 102 D CA -0.593 53.477 54.000 0.116 0.000 0.931 102 D CB 1.295 42.157 40.800 0.103 0.000 1.195 102 D HN 0.292 nan 8.370 nan 0.000 0.477 103 F N 1.239 121.212 119.950 0.039 0.000 2.065 103 F HA -0.221 4.307 4.527 0.002 0.000 0.298 103 F C 2.011 177.820 175.800 0.015 0.000 1.112 103 F CA 1.900 59.918 58.000 0.031 0.000 1.212 103 F CB 0.018 39.039 39.000 0.035 0.000 0.975 103 F HN 0.341 nan 8.300 nan 0.000 0.476 104 E N 0.183 120.561 120.200 0.297 0.000 2.058 104 E HA -0.214 4.137 4.350 0.002 0.000 0.194 104 E C 2.523 179.132 176.600 0.016 0.000 0.997 104 E CA 1.819 58.321 56.400 0.170 0.000 0.801 104 E CB -0.767 29.017 29.700 0.140 0.000 0.746 104 E HN 0.510 nan 8.360 nan 0.000 0.450 105 S N 0.022 115.727 115.700 0.010 0.000 2.383 105 S HA -0.076 4.395 4.470 0.002 0.000 0.227 105 S C 2.011 176.570 174.600 -0.069 0.000 1.026 105 S CA 0.741 58.926 58.200 -0.024 0.000 0.981 105 S CB -0.390 62.818 63.200 0.013 0.000 0.818 105 S HN 0.194 nan 8.310 nan 0.000 0.472 106 L N 1.015 122.188 121.223 -0.084 0.000 2.156 106 L HA 0.088 4.429 4.340 0.002 0.000 0.208 106 L C 3.180 179.910 176.870 -0.234 0.000 1.095 106 L CA 1.004 55.791 54.840 -0.088 0.000 0.770 106 L CB -0.792 41.153 42.059 -0.189 0.000 0.914 106 L HN 0.480 nan 8.230 nan 0.000 0.439 107 A N -0.450 122.171 122.820 -0.332 0.000 1.898 107 A HA -0.153 4.168 4.320 0.002 0.000 0.216 107 A C 2.498 179.994 177.584 -0.148 0.000 1.181 107 A CA 1.849 53.704 52.037 -0.303 0.000 0.620 107 A CB -0.485 18.330 19.000 -0.309 0.000 0.819 107 A HN 0.349 nan 8.150 nan 0.000 0.442 108 S N -0.207 115.413 115.700 -0.134 0.000 2.382 108 S HA -0.197 4.274 4.470 0.002 0.000 0.228 108 S C 2.104 176.632 174.600 -0.121 0.000 1.027 108 S CA 1.668 59.794 58.200 -0.123 0.000 0.991 108 S CB -0.260 62.870 63.200 -0.118 0.000 0.823 108 S HN 0.718 nan 8.310 nan 0.000 0.469 109 Q N -0.777 118.857 119.800 -0.277 0.000 2.123 109 Q HA 0.132 4.473 4.340 0.002 0.000 0.196 109 Q C 0.875 176.441 176.000 -0.723 0.000 0.958 109 Q CA 0.991 56.433 55.803 -0.601 0.000 0.841 109 Q CB 0.017 28.025 28.738 -1.216 0.000 0.915 109 Q HN 0.570 nan 8.270 nan 0.000 0.455 110 F N -0.629 119.284 119.950 -0.060 0.000 2.706 110 F HA 0.264 4.792 4.527 0.001 0.000 0.313 110 F C 0.660 176.360 175.800 -0.167 0.000 1.096 110 F CA -0.452 57.460 58.000 -0.147 0.000 1.219 110 F CB 0.680 39.527 39.000 -0.255 0.000 1.051 110 F HN -0.221 nan 8.300 nan 0.000 0.568 111 S N 0.961 116.675 115.700 0.023 0.000 2.531 111 S HA 0.031 4.502 4.470 0.002 0.000 0.279 111 S C 1.090 175.736 174.600 0.076 0.000 1.305 111 S CA -0.412 57.787 58.200 -0.003 0.000 1.058 111 S CB 0.358 63.521 63.200 -0.061 0.000 0.899 111 S HN 0.184 nan 8.310 nan 0.000 0.493 112 D N 3.046 123.417 120.400 -0.048 0.000 2.363 112 D HA 0.130 4.771 4.640 0.002 0.000 0.226 112 D C 0.664 177.008 176.300 0.074 0.000 1.020 112 D CA 0.325 54.243 54.000 -0.136 0.000 0.892 112 D CB 0.105 40.816 40.800 -0.149 0.000 0.900 112 D HN 0.607 nan 8.370 nan 0.000 0.531 113 A N 0.449 123.368 122.820 0.165 0.000 2.316 113 A HA 0.289 4.611 4.320 0.002 0.000 0.284 113 A C 1.481 179.246 177.584 0.301 0.000 1.115 113 A CA -0.221 51.936 52.037 0.200 0.000 0.812 113 A CB 0.815 19.897 19.000 0.136 0.000 1.064 113 A HN 0.087 nan 8.150 nan 0.000 0.489 114 S N 1.117 116.941 115.700 0.206 0.000 2.419 114 S HA -0.176 4.295 4.470 0.002 0.000 0.233 114 S C 1.628 176.185 174.600 -0.071 0.000 1.016 114 S CA 1.463 59.682 58.200 0.032 0.000 0.974 114 S CB -0.837 62.380 63.200 0.027 0.000 0.786 114 S HN 1.432 nan 8.310 nan 0.000 0.492 115 S N 1.816 117.533 115.700 0.028 0.000 2.584 115 S HA 0.188 4.659 4.470 0.002 0.000 0.240 115 S C 1.763 176.340 174.600 -0.039 0.000 0.975 115 S CA 0.505 58.720 58.200 0.026 0.000 0.949 115 S CB -0.710 62.589 63.200 0.166 0.000 0.761 115 S HN 0.764 nan 8.310 nan 0.000 0.536 116 A N 3.209 125.972 122.820 -0.096 0.000 1.972 116 A HA -0.134 4.187 4.320 0.002 0.000 0.219 116 A C 2.223 179.661 177.584 -0.244 0.000 1.169 116 A CA 1.439 53.392 52.037 -0.141 0.000 0.635 116 A CB -0.638 18.318 19.000 -0.073 0.000 0.810 116 A HN 0.830 nan 8.150 nan 0.000 0.446 117 K N -0.599 119.611 120.400 -0.318 0.000 2.280 117 K HA 0.104 4.425 4.320 0.002 0.000 0.202 117 K C 1.116 177.625 176.600 -0.151 0.000 1.047 117 K CA 1.272 57.392 56.287 -0.278 0.000 0.942 117 K CB -0.288 32.048 32.500 -0.273 0.000 0.739 117 K HN 0.289 nan 8.250 nan 0.000 0.457 118 A N 1.842 124.605 122.820 -0.095 0.000 2.610 118 A HA 0.250 4.572 4.320 0.002 0.000 0.286 118 A C -0.307 177.275 177.584 -0.003 0.000 1.306 118 A CA -0.684 51.331 52.037 -0.037 0.000 0.942 118 A CB -0.278 18.716 19.000 -0.009 0.000 1.112 118 A HN 0.369 nan 8.150 nan 0.000 0.527 119 R N -1.496 118.989 120.500 -0.026 0.000 3.641 119 R HA -0.257 4.084 4.340 0.002 0.000 0.286 119 R C 1.108 177.461 176.300 0.089 0.000 1.153 119 R CA 0.723 56.831 56.100 0.013 0.000 0.775 119 R CB -2.535 27.787 30.300 0.037 0.000 1.215 119 R HN 1.720 nan 8.270 nan 0.000 0.474 120 G N 0.081 108.923 108.800 0.069 0.000 2.225 120 G HA2 -0.378 3.583 3.960 0.002 0.000 0.254 120 G HA3 -0.378 3.583 3.960 0.002 0.000 0.254 120 G C -0.021 175.035 174.900 0.260 0.000 0.988 120 G CA 0.374 45.565 45.100 0.152 0.000 0.625 120 G HN 0.588 nan 8.290 nan 0.000 0.527 121 D N 0.486 120.994 120.400 0.180 0.000 2.450 121 D HA 0.341 4.982 4.640 0.002 0.000 0.247 121 D C 1.579 177.974 176.300 0.159 0.000 1.162 121 D CA 0.078 54.175 54.000 0.162 0.000 0.879 121 D CB 0.220 41.079 40.800 0.097 0.000 1.163 121 D HN 0.210 nan 8.370 nan 0.000 0.472 122 L N 3.084 124.415 121.223 0.180 0.000 2.616 122 L HA 0.342 4.683 4.340 0.002 0.000 0.229 122 L C 1.489 178.437 176.870 0.131 0.000 1.110 122 L CA 0.172 55.086 54.840 0.123 0.000 0.884 122 L CB -0.626 41.468 42.059 0.059 0.000 1.115 122 L HN 0.757 nan 8.230 nan 0.000 0.481 123 G N 0.679 109.565 108.800 0.142 0.000 2.741 123 G HA2 -0.128 3.833 3.960 0.002 0.000 0.222 123 G HA3 -0.128 3.833 3.960 0.002 0.000 0.222 123 G C -0.252 174.765 174.900 0.195 0.000 1.364 123 G CA -0.417 44.758 45.100 0.125 0.000 0.866 123 G HN 0.391 nan 8.290 nan 0.000 0.555 124 A N -0.366 122.537 122.820 0.137 0.000 2.316 124 A HA 1.006 5.327 4.320 0.002 0.000 0.284 124 A C -0.153 177.568 177.584 0.228 0.000 1.115 124 A CA 0.765 52.856 52.037 0.089 0.000 0.812 124 A CB 0.409 19.413 19.000 0.005 0.000 1.064 124 A HN 2.206 nan 8.150 nan 0.000 0.489 125 F N -0.895 119.078 119.950 0.038 0.000 2.686 125 F HA 0.784 5.312 4.527 0.002 0.000 0.311 125 F C -0.280 175.649 175.800 0.216 0.000 1.128 125 F CA -0.850 57.206 58.000 0.093 0.000 0.946 125 F CB 0.881 39.932 39.000 0.085 0.000 1.336 125 F HN 0.393 nan 8.300 nan 0.000 0.457 126 S N -0.030 115.905 115.700 0.392 0.000 2.739 126 S HA 0.606 5.077 4.470 0.002 0.000 0.306 126 S C -0.545 174.270 174.600 0.358 0.000 1.115 126 S CA -1.134 57.274 58.200 0.346 0.000 0.985 126 S CB 1.473 64.765 63.200 0.153 0.000 1.133 126 S HN 0.640 nan 8.310 nan 0.000 0.541 127 R N 0.130 120.611 120.500 -0.032 0.000 2.679 127 R HA 0.377 4.718 4.340 0.002 0.000 0.268 127 R C 1.251 177.560 176.300 0.016 0.000 1.044 127 R CA 1.186 57.205 56.100 -0.134 0.000 1.105 127 R CB -0.042 30.011 30.300 -0.412 0.000 0.989 127 R HN 1.070 nan 8.270 nan 0.000 0.447 128 G N 1.302 110.130 108.800 0.046 0.000 2.175 128 G HA2 -0.319 3.642 3.960 0.002 0.000 0.244 128 G HA3 -0.319 3.642 3.960 0.002 0.000 0.244 128 G C 0.664 175.596 174.900 0.053 0.000 0.982 128 G CA 0.590 45.712 45.100 0.037 0.000 0.641 128 G HN 0.616 nan 8.290 nan 0.000 0.527 129 Q N -0.266 119.593 119.800 0.098 0.000 2.324 129 Q HA 0.458 4.799 4.340 0.002 0.000 0.207 129 Q C 1.517 177.491 176.000 -0.044 0.000 0.928 129 Q CA 0.696 56.529 55.803 0.050 0.000 0.890 129 Q CB 0.019 28.826 28.738 0.115 0.000 1.001 129 Q HN 0.433 nan 8.270 nan 0.000 0.517 130 M N 1.183 120.758 119.600 -0.041 0.000 2.613 130 M HA 0.365 4.846 4.480 0.002 0.000 0.301 130 M C -0.306 175.971 176.300 -0.039 0.000 1.205 130 M CA -0.648 54.552 55.300 -0.166 0.000 0.950 130 M CB 1.167 33.591 32.600 -0.294 0.000 1.585 130 M HN 0.171 nan 8.290 nan 0.000 0.490 131 Q N 0.726 120.486 119.800 -0.067 0.000 2.361 131 Q HA -0.058 4.283 4.340 0.002 0.000 0.276 131 Q C 0.779 176.836 176.000 0.095 0.000 1.022 131 Q CA 0.126 55.941 55.803 0.019 0.000 0.898 131 Q CB 0.729 29.483 28.738 0.026 0.000 1.246 131 Q HN 0.425 nan 8.270 nan 0.000 0.410 132 K N 3.906 124.357 120.400 0.085 0.000 2.071 132 K HA -0.224 4.097 4.320 0.002 0.000 0.217 132 K C -1.055 175.618 176.600 0.121 0.000 1.054 132 K CA 2.369 58.713 56.287 0.094 0.000 0.937 132 K CB -1.140 31.401 32.500 0.067 0.000 0.719 132 K HN 0.418 nan 8.250 nan 0.000 0.454 133 P HA -0.095 nan 4.420 nan 0.000 0.215 133 P C 1.189 178.559 177.300 0.117 0.000 1.153 133 P CA 1.077 64.253 63.100 0.126 0.000 0.853 133 P CB -0.126 31.669 31.700 0.158 0.000 0.788 134 F N 0.843 120.779 119.950 -0.025 0.000 2.146 134 F HA -0.138 4.390 4.527 0.002 0.000 0.298 134 F C 2.292 178.111 175.800 0.032 0.000 1.096 134 F CA 1.494 59.436 58.000 -0.096 0.000 1.275 134 F CB -0.459 38.382 39.000 -0.266 0.000 1.008 134 F HN -0.101 nan 8.300 nan 0.000 0.480 135 E N 0.012 120.436 120.200 0.372 0.000 2.031 135 E HA -0.250 4.101 4.350 0.002 0.000 0.193 135 E C 1.818 178.637 176.600 0.366 0.000 0.994 135 E CA 1.763 58.442 56.400 0.465 0.000 0.800 135 E CB -0.272 29.637 29.700 0.349 0.000 0.752 135 E HN 0.331 nan 8.360 nan 0.000 0.447 136 D N 0.289 120.803 120.400 0.190 0.000 2.123 136 D HA -0.167 4.474 4.640 0.002 0.000 0.196 136 D C 1.801 178.144 176.300 0.072 0.000 0.992 136 D CA 1.560 55.633 54.000 0.122 0.000 0.833 136 D CB -0.368 40.471 40.800 0.065 0.000 0.954 136 D HN 0.339 nan 8.370 nan 0.000 0.455 137 A N 0.276 123.088 122.820 -0.012 0.000 1.873 137 A HA -0.126 4.195 4.320 0.002 0.000 0.215 137 A C 2.428 179.935 177.584 -0.128 0.000 1.186 137 A CA 1.758 53.728 52.037 -0.112 0.000 0.616 137 A CB -0.597 18.285 19.000 -0.198 0.000 0.823 137 A HN 0.154 nan 8.150 nan 0.000 0.442 138 S N -0.682 114.934 115.700 -0.140 0.000 2.370 138 S HA -0.135 4.336 4.470 0.002 0.000 0.226 138 S C 1.381 175.823 174.600 -0.264 0.000 1.033 138 S CA 1.597 59.683 58.200 -0.190 0.000 1.011 138 S CB -0.496 62.692 63.200 -0.021 0.000 0.852 138 S HN 0.553 nan 8.310 nan 0.000 0.457 139 F N 0.807 120.727 119.950 -0.050 0.000 2.811 139 F HA 0.307 4.835 4.527 0.002 0.000 0.301 139 F C 1.966 177.733 175.800 -0.055 0.000 1.151 139 F CA 0.259 58.223 58.000 -0.060 0.000 1.412 139 F CB -0.123 38.855 39.000 -0.037 0.000 1.113 139 F HN 0.172 nan 8.300 nan 0.000 0.579 140 A N -0.472 122.379 122.820 0.052 0.000 2.267 140 A HA 0.299 4.620 4.320 0.002 0.000 0.213 140 A C 0.800 178.368 177.584 -0.026 0.000 1.192 140 A CA -0.059 51.980 52.037 0.003 0.000 0.851 140 A CB -0.245 18.722 19.000 -0.056 0.000 0.881 140 A HN 0.167 nan 8.150 nan 0.000 0.494 141 L N 0.705 121.891 121.223 -0.062 0.000 2.375 141 L HA 0.372 4.713 4.340 0.002 0.000 0.271 141 L C 0.467 177.313 176.870 -0.041 0.000 1.107 141 L CA -0.465 54.343 54.840 -0.055 0.000 0.806 141 L CB 0.980 42.974 42.059 -0.108 0.000 1.146 141 L HN 0.274 nan 8.230 nan 0.000 0.447 142 R N 0.372 120.871 120.500 -0.002 0.000 2.643 142 R HA 0.373 4.714 4.340 0.002 0.000 0.272 142 R C -0.462 175.812 176.300 -0.043 0.000 0.995 142 R CA -0.799 55.293 56.100 -0.013 0.000 1.032 142 R CB 1.201 31.512 30.300 0.018 0.000 1.126 142 R HN 0.503 nan 8.270 nan 0.000 0.505 143 T N 1.095 115.616 114.554 -0.054 0.000 2.905 143 T HA 0.134 4.485 4.350 0.002 0.000 0.299 143 T C 1.250 175.918 174.700 -0.053 0.000 1.024 143 T CA 1.411 63.472 62.100 -0.065 0.000 1.151 143 T CB 0.541 69.374 68.868 -0.058 0.000 0.987 143 T HN 0.894 nan 8.240 nan 0.000 0.535 144 G N 2.894 111.654 108.800 -0.067 0.000 2.217 144 G HA2 -0.210 3.751 3.960 0.002 0.000 0.246 144 G HA3 -0.210 3.751 3.960 0.002 0.000 0.246 144 G C -0.022 174.847 174.900 -0.051 0.000 0.990 144 G CA -0.073 44.992 45.100 -0.058 0.000 0.627 144 G HN 0.703 nan 8.290 nan 0.000 0.522 145 E N 0.082 120.256 120.200 -0.043 0.000 2.319 145 E HA 0.597 4.948 4.350 0.002 0.000 0.268 145 E C 0.163 176.733 176.600 -0.050 0.000 1.050 145 E CA -0.361 56.031 56.400 -0.013 0.000 0.878 145 E CB 1.248 30.969 29.700 0.036 0.000 1.066 145 E HN 0.379 nan 8.360 nan 0.000 0.406 146 M N 1.845 121.437 119.600 -0.015 0.000 2.456 146 M HA 0.234 4.715 4.480 0.002 0.000 0.324 146 M C -0.206 176.093 176.300 -0.001 0.000 1.124 146 M CA -0.438 54.848 55.300 -0.024 0.000 0.959 146 M CB 1.516 34.135 32.600 0.032 0.000 1.692 146 M HN 0.612 nan 8.290 nan 0.000 0.444 147 S N 2.868 118.554 115.700 -0.024 0.000 2.655 147 S HA 0.756 5.227 4.470 0.002 0.000 0.265 147 S C 0.286 174.884 174.600 -0.003 0.000 1.240 147 S CA -0.339 57.830 58.200 -0.053 0.000 0.986 147 S CB 1.023 64.165 63.200 -0.097 0.000 0.985 147 S HN 0.869 nan 8.310 nan 0.000 0.562 148 G N -0.396 108.385 108.800 -0.032 0.000 2.606 148 G HA2 0.588 4.550 3.960 0.002 0.000 0.262 148 G HA3 0.588 4.550 3.960 0.002 0.000 0.262 148 G C -3.044 171.870 174.900 0.023 0.000 1.394 148 G CA -1.950 43.162 45.100 0.020 0.000 1.044 148 G HN 0.595 nan 8.290 nan 0.000 0.553 149 P HA 0.307 nan 4.420 nan 0.000 0.271 149 P C -0.708 176.537 177.300 -0.093 0.000 1.226 149 P CA -0.116 62.938 63.100 -0.075 0.000 0.765 149 P CB 1.290 32.934 31.700 -0.095 0.000 0.835 150 V N 5.498 125.336 119.914 -0.127 0.000 2.409 150 V HA 0.371 4.492 4.120 0.002 0.000 0.291 150 V C -0.299 175.806 176.094 0.018 0.000 1.020 150 V CA -0.432 61.873 62.300 0.009 0.000 0.848 150 V CB 0.640 32.469 31.823 0.011 0.000 0.990 150 V HN 0.334 nan 8.190 nan 0.000 0.430 151 F N 3.401 123.474 119.950 0.205 0.000 2.410 151 F HA 0.690 5.218 4.527 0.002 0.000 0.349 151 F C 0.840 176.783 175.800 0.239 0.000 1.117 151 F CA -0.239 57.900 58.000 0.231 0.000 1.104 151 F CB 1.816 40.911 39.000 0.158 0.000 1.122 151 F HN 0.607 nan 8.300 nan 0.000 0.483 152 T N -2.181 112.640 114.554 0.446 0.000 2.804 152 T HA 0.297 4.648 4.350 0.002 0.000 0.290 152 T C 0.397 175.264 174.700 0.278 0.000 1.099 152 T CA -0.819 61.484 62.100 0.338 0.000 1.011 152 T CB 1.521 70.599 68.868 0.351 0.000 1.291 152 T HN 0.332 nan 8.240 nan 0.000 0.523 153 D N 0.622 121.135 120.400 0.189 0.000 2.218 153 D HA -0.009 4.632 4.640 0.002 0.000 0.204 153 D C 2.067 178.418 176.300 0.085 0.000 0.976 153 D CA 1.050 55.129 54.000 0.130 0.000 0.853 153 D CB -0.271 40.581 40.800 0.085 0.000 0.939 153 D HN 0.473 nan 8.370 nan 0.000 0.481 154 S N -0.620 115.144 115.700 0.107 0.000 2.406 154 S HA 0.221 4.693 4.470 0.002 0.000 0.228 154 S C 1.315 175.857 174.600 -0.095 0.000 1.020 154 S CA 0.865 59.083 58.200 0.031 0.000 0.965 154 S CB 0.484 63.751 63.200 0.111 0.000 0.798 154 S HN 0.530 nan 8.310 nan 0.000 0.488 155 G N 0.236 109.011 108.800 -0.040 0.000 2.439 155 G HA2 0.206 4.168 3.960 0.002 0.000 0.186 155 G HA3 0.206 4.168 3.960 0.002 0.000 0.186 155 G C -1.750 173.160 174.900 0.016 0.000 1.260 155 G CA -0.915 44.118 45.100 -0.112 0.000 1.020 155 G HN 0.180 nan 8.290 nan 0.000 0.470 156 I N 1.633 122.136 120.570 -0.112 0.000 2.406 156 I HA 0.556 4.727 4.170 0.002 0.000 0.290 156 I C -0.552 175.454 176.117 -0.184 0.000 0.999 156 I CA -0.778 60.412 61.300 -0.185 0.000 1.124 156 I CB 1.929 39.768 38.000 -0.270 0.000 1.289 156 I HN 0.480 nan 8.210 nan 0.000 0.441 157 H N 5.331 124.407 119.070 0.010 0.000 2.710 157 H HA 0.667 5.225 4.556 0.002 0.000 0.361 157 H C -0.811 174.570 175.328 0.089 0.000 1.175 157 H CA -0.792 55.341 56.048 0.142 0.000 1.206 157 H CB 1.921 31.892 29.762 0.350 0.000 1.750 157 H HN 0.375 nan 8.280 nan 0.000 0.553 158 I N 2.340 123.100 120.570 0.317 0.000 2.418 158 I HA 0.329 4.500 4.170 0.002 0.000 0.287 158 I C -0.676 175.681 176.117 0.399 0.000 1.008 158 I CA -0.349 61.118 61.300 0.277 0.000 1.104 158 I CB 1.210 39.375 38.000 0.275 0.000 1.264 158 I HN 0.283 nan 8.210 nan 0.000 0.438 159 I N 6.636 127.327 120.570 0.201 0.000 2.474 159 I HA 0.435 4.606 4.170 0.002 0.000 0.294 159 I C -0.979 175.090 176.117 -0.080 0.000 1.005 159 I CA -0.898 60.450 61.300 0.079 0.000 1.113 159 I CB 2.273 40.132 38.000 -0.236 0.000 1.289 159 I HN 0.327 nan 8.210 nan 0.000 0.436 160 L N 6.434 127.492 121.223 -0.274 0.000 2.343 160 L HA 0.477 4.818 4.340 0.002 0.000 0.278 160 L C -0.276 176.432 176.870 -0.269 0.000 0.996 160 L CA -0.313 54.258 54.840 -0.448 0.000 0.831 160 L CB 1.361 42.765 42.059 -1.091 0.000 1.232 160 L HN 0.560 nan 8.230 nan 0.000 0.413 161 R N 2.174 122.557 120.500 -0.195 0.000 2.298 161 R HA 0.340 4.681 4.340 0.002 0.000 0.310 161 R C 0.415 176.629 176.300 -0.142 0.000 1.068 161 R CA 0.718 56.722 56.100 -0.159 0.000 0.957 161 R CB 0.870 31.072 30.300 -0.163 0.000 1.003 161 R HN 0.869 nan 8.270 nan 0.000 0.454 162 T N -0.284 114.199 114.554 -0.118 0.000 2.990 162 T HA 0.256 4.607 4.350 0.002 0.000 0.250 162 T C 0.262 174.914 174.700 -0.079 0.000 1.041 162 T CA -0.051 61.994 62.100 -0.091 0.000 1.010 162 T CB 0.366 69.193 68.868 -0.067 0.000 1.003 162 T HN 0.637 nan 8.240 nan 0.000 0.499 163 E N 0.000 120.140 120.200 -0.099 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 163 E CB 0.000 29.655 29.700 -0.076 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440