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 2hw2_1_A DATA FIRST_RESID 6 DATA SEQUENCE PKPFEVHESG AYLHGTKAEL KVGDRLVPGR ESNFEAGRIM NHIYITQTLD DATA SEQUENCE AAVWGAELAA GEGRGRIFIV EPEGAIEDDP NVTDKKLPGN PTRSYRTREP DATA SEQUENCE VWIVGELTDW VGHPPEQLAA MRQGLEELRR KGLAVIYD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.282 177.300 -0.029 0.000 1.155 6 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 6 P CB 0.000 31.622 31.700 -0.129 0.000 0.726 7 K N 1.554 121.947 120.400 -0.012 0.000 2.213 7 K HA 0.600 4.927 4.320 0.011 0.000 0.270 7 K C -2.448 174.104 176.600 -0.080 0.000 1.002 7 K CA -1.808 54.465 56.287 -0.024 0.000 0.868 7 K CB 0.874 33.373 32.500 -0.001 0.000 1.093 7 K HN 0.186 nan 8.250 nan 0.000 0.454 8 P HA 0.019 nan 4.420 nan 0.000 0.265 8 P C -0.699 176.271 177.300 -0.549 0.000 1.193 8 P CA 0.349 63.096 63.100 -0.589 0.000 0.765 8 P CB 0.053 31.081 31.700 -1.120 0.000 0.823 9 F N -1.791 118.207 119.950 0.081 0.000 2.656 9 F HA -0.222 4.315 4.527 0.016 0.000 0.381 9 F C 0.675 176.510 175.800 0.058 0.000 0.603 9 F CA 0.217 58.252 58.000 0.058 0.000 1.335 9 F CB -1.434 37.592 39.000 0.044 0.000 1.836 9 F HN 0.299 nan 8.300 nan 0.000 0.290 10 E N 2.488 122.779 120.200 0.151 0.000 2.194 10 E HA 0.456 4.813 4.350 0.011 0.000 0.284 10 E C -0.087 176.584 176.600 0.118 0.000 1.035 10 E CA -0.374 56.096 56.400 0.117 0.000 0.836 10 E CB 1.150 30.895 29.700 0.074 0.000 1.070 10 E HN 0.114 nan 8.360 nan 0.000 0.401 11 V N 5.218 125.198 119.914 0.111 0.000 2.637 11 V HA -0.020 4.107 4.120 0.011 0.000 0.296 11 V C 0.797 176.956 176.094 0.108 0.000 1.046 11 V CA -0.258 62.110 62.300 0.113 0.000 1.066 11 V CB 0.831 32.707 31.823 0.090 0.000 0.968 11 V HN 0.725 nan 8.190 nan 0.000 0.483 12 H N 2.672 121.757 119.070 0.025 0.000 2.815 12 H HA 0.009 4.570 4.556 0.008 0.000 0.350 12 H C 1.170 176.501 175.328 0.005 0.000 1.080 12 H CA 0.325 56.380 56.048 0.012 0.000 1.433 12 H CB 1.058 30.824 29.762 0.007 0.000 1.432 12 H HN 0.903 nan 8.280 nan 0.000 0.592 13 E N 2.171 122.101 120.200 -0.449 0.000 2.114 13 E HA -0.233 4.124 4.350 0.011 0.000 0.199 13 E C 1.925 178.441 176.600 -0.141 0.000 1.008 13 E CA 2.378 58.623 56.400 -0.259 0.000 0.810 13 E CB -0.032 29.493 29.700 -0.292 0.000 0.739 13 E HN 0.668 nan 8.360 nan 0.000 0.456 14 S N -1.370 114.262 115.700 -0.113 0.000 2.453 14 S HA 0.043 4.519 4.470 0.011 0.000 0.231 14 S C 1.933 176.541 174.600 0.013 0.000 1.005 14 S CA 0.713 58.924 58.200 0.017 0.000 0.949 14 S CB -0.347 62.935 63.200 0.136 0.000 0.774 14 S HN 0.644 nan 8.310 nan 0.000 0.510 15 G N 1.280 110.087 108.800 0.012 0.000 2.196 15 G HA2 -0.213 3.754 3.960 0.011 0.000 0.268 15 G HA3 -0.213 3.754 3.960 0.011 0.000 0.268 15 G C 0.318 175.119 174.900 -0.166 0.000 0.975 15 G CA 0.295 45.360 45.100 -0.058 0.000 0.648 15 G HN 1.310 nan 8.290 nan 0.000 0.538 16 A N -0.648 122.131 122.820 -0.069 0.000 2.386 16 A HA 0.635 4.962 4.320 0.011 0.000 0.248 16 A C 0.101 177.570 177.584 -0.191 0.000 1.082 16 A CA -0.239 51.730 52.037 -0.113 0.000 0.789 16 A CB 0.317 19.343 19.000 0.044 0.000 1.025 16 A HN 0.603 nan 8.150 nan 0.000 0.490 17 Y N 0.414 120.777 120.300 0.105 0.000 2.319 17 Y HA 0.447 5.007 4.550 0.017 0.000 0.328 17 Y C 0.348 176.316 175.900 0.114 0.000 1.133 17 Y CA 0.165 58.339 58.100 0.122 0.000 1.265 17 Y CB 0.741 39.272 38.460 0.119 0.000 1.218 17 Y HN 0.423 nan 8.280 nan 0.000 0.508 18 L N 3.244 124.621 121.223 0.257 0.000 2.333 18 L HA 0.506 4.853 4.340 0.011 0.000 0.269 18 L C -0.971 176.046 176.870 0.245 0.000 1.010 18 L CA -1.005 53.929 54.840 0.157 0.000 0.818 18 L CB 1.855 43.901 42.059 -0.021 0.000 1.306 18 L HN 0.626 nan 8.230 nan 0.000 0.430 19 H N 0.744 119.888 119.070 0.124 0.000 2.924 19 H HA 0.563 5.125 4.556 0.011 0.000 0.333 19 H C -0.502 174.895 175.328 0.115 0.000 0.979 19 H CA -0.399 55.741 56.048 0.154 0.000 1.326 19 H CB 1.701 31.583 29.762 0.200 0.000 1.600 19 H HN 0.650 nan 8.280 nan 0.000 0.520 20 G N 2.844 111.469 108.800 -0.292 0.000 2.348 20 G HA2 0.506 4.473 3.960 0.011 0.000 0.312 20 G HA3 0.506 4.473 3.960 0.011 0.000 0.312 20 G C -0.865 173.833 174.900 -0.337 0.000 1.126 20 G CA -0.221 44.703 45.100 -0.293 0.000 0.865 20 G HN 0.694 nan 8.290 nan 0.000 0.474 21 T N 0.132 114.596 114.554 -0.149 0.000 2.749 21 T HA 0.371 4.727 4.350 0.011 0.000 0.310 21 T C 0.109 174.847 174.700 0.064 0.000 1.496 21 T CA -0.653 61.421 62.100 -0.043 0.000 1.006 21 T CB 1.449 70.353 68.868 0.060 0.000 1.457 21 T HN 0.367 nan 8.240 nan 0.000 0.497 22 K N 0.716 121.159 120.400 0.071 0.000 2.358 22 K HA 0.492 4.819 4.320 0.011 0.000 0.197 22 K C 0.710 177.382 176.600 0.120 0.000 1.025 22 K CA -0.176 56.166 56.287 0.092 0.000 1.104 22 K CB 0.550 33.082 32.500 0.052 0.000 0.855 22 K HN 0.647 nan 8.250 nan 0.000 0.531 23 A N 2.027 124.932 122.820 0.141 0.000 2.483 23 A HA -0.045 4.282 4.320 0.011 0.000 0.238 23 A C 0.133 177.820 177.584 0.172 0.000 1.070 23 A CA 0.022 52.134 52.037 0.125 0.000 0.770 23 A CB 0.068 19.131 19.000 0.105 0.000 1.008 23 A HN 0.325 nan 8.150 nan 0.000 0.497 24 E N 2.491 122.757 120.200 0.110 0.000 2.346 24 E HA 0.267 4.624 4.350 0.011 0.000 0.317 24 E C -0.586 176.050 176.600 0.060 0.000 1.404 24 E CA -0.175 56.298 56.400 0.123 0.000 1.534 24 E CB -0.497 29.250 29.700 0.078 0.000 1.309 24 E HN 0.586 nan 8.360 nan 0.000 0.499 25 L N 1.703 122.908 121.223 -0.029 0.000 2.439 25 L HA 0.436 4.783 4.340 0.011 0.000 0.259 25 L C 0.464 177.206 176.870 -0.213 0.000 1.129 25 L CA -0.626 54.012 54.840 -0.336 0.000 0.803 25 L CB 0.714 42.227 42.059 -0.910 0.000 1.161 25 L HN 0.101 nan 8.230 nan 0.000 0.462 26 K N 0.544 120.836 120.400 -0.180 0.000 2.435 26 K HA 0.407 4.734 4.320 0.011 0.000 0.251 26 K C -1.125 175.471 176.600 -0.006 0.000 0.954 26 K CA -0.905 55.383 56.287 0.001 0.000 0.820 26 K CB 2.416 34.937 32.500 0.034 0.000 1.292 26 K HN 0.183 nan 8.250 nan 0.000 0.436 27 V N 1.567 121.539 119.914 0.096 0.000 2.557 27 V HA 0.120 4.247 4.120 0.011 0.000 0.301 27 V C 1.472 177.627 176.094 0.101 0.000 1.026 27 V CA 2.038 64.405 62.300 0.112 0.000 1.137 27 V CB -0.031 31.873 31.823 0.134 0.000 0.917 27 V HN 1.111 nan 8.190 nan 0.000 0.484 28 G N 3.848 112.733 108.800 0.142 0.000 2.238 28 G HA2 -0.172 3.795 3.960 0.011 0.000 0.217 28 G HA3 -0.172 3.795 3.960 0.011 0.000 0.217 28 G C -0.032 174.968 174.900 0.168 0.000 0.996 28 G CA -0.063 45.159 45.100 0.203 0.000 0.632 28 G HN 0.652 nan 8.290 nan 0.000 0.503 29 D N 0.558 120.967 120.400 0.014 0.000 2.423 29 D HA 0.426 5.073 4.640 0.011 0.000 0.238 29 D C 0.729 176.850 176.300 -0.299 0.000 1.142 29 D CA 0.262 54.181 54.000 -0.135 0.000 0.884 29 D CB 0.709 41.400 40.800 -0.182 0.000 1.199 29 D HN 0.482 nan 8.370 nan 0.000 0.438 30 R N 1.875 122.042 120.500 -0.555 0.000 2.437 30 R HA 0.466 4.813 4.340 0.011 0.000 0.310 30 R C -1.423 174.573 176.300 -0.508 0.000 0.955 30 R CA -0.839 54.724 56.100 -0.894 0.000 0.851 30 R CB 0.727 30.199 30.300 -1.380 0.000 1.161 30 R HN 0.269 nan 8.270 nan 0.000 0.446 31 L N 6.399 127.368 121.223 -0.424 0.000 2.305 31 L HA 0.420 4.767 4.340 0.011 0.000 0.284 31 L C -0.844 175.883 176.870 -0.239 0.000 1.013 31 L CA -0.623 54.048 54.840 -0.281 0.000 0.819 31 L CB 1.755 43.655 42.059 -0.264 0.000 1.227 31 L HN 0.478 nan 8.230 nan 0.000 0.417 32 V N 3.444 123.250 119.914 -0.179 0.000 2.834 32 V HA 0.784 4.911 4.120 0.011 0.000 0.313 32 V C -2.358 173.682 176.094 -0.091 0.000 1.060 32 V CA -1.891 60.328 62.300 -0.135 0.000 0.989 32 V CB 0.733 32.485 31.823 -0.118 0.000 1.041 32 V HN 0.744 nan 8.190 nan 0.000 0.459 33 P HA 0.503 nan 4.420 nan 0.000 0.272 33 P C 0.708 177.993 177.300 -0.025 0.000 1.240 33 P CA 1.087 64.166 63.100 -0.035 0.000 0.791 33 P CB 0.821 32.489 31.700 -0.054 0.000 0.978 34 G N -0.742 108.062 108.800 0.007 0.000 2.164 34 G HA2 -0.147 3.820 3.960 0.011 0.000 0.154 34 G HA3 -0.147 3.820 3.960 0.011 0.000 0.154 34 G C 0.244 175.154 174.900 0.018 0.000 1.014 34 G CA -0.569 44.535 45.100 0.008 0.000 0.683 34 G HN 0.482 nan 8.290 nan 0.000 0.500 35 R N 0.263 120.782 120.500 0.033 0.000 2.652 35 R HA 0.492 4.839 4.340 0.011 0.000 0.271 35 R C 0.444 176.771 176.300 0.046 0.000 1.129 35 R CA -0.432 55.688 56.100 0.034 0.000 1.200 35 R CB 0.609 30.933 30.300 0.041 0.000 1.146 35 R HN 0.372 nan 8.270 nan 0.000 0.581 36 E N 0.663 120.882 120.200 0.032 0.000 2.354 36 E HA -0.000 4.357 4.350 0.011 0.000 0.269 36 E C -0.590 176.028 176.600 0.029 0.000 1.036 36 E CA -0.094 56.321 56.400 0.025 0.000 0.876 36 E CB 1.027 30.731 29.700 0.006 0.000 1.009 36 E HN 0.374 nan 8.360 nan 0.000 0.416 37 S N 3.009 118.729 115.700 0.033 0.000 2.558 37 S HA -0.047 4.430 4.470 0.011 0.000 0.291 37 S C 0.835 175.403 174.600 -0.052 0.000 1.306 37 S CA -0.209 58.008 58.200 0.028 0.000 1.056 37 S CB 0.260 63.490 63.200 0.050 0.000 0.836 37 S HN 0.589 nan 8.310 nan 0.000 0.504 38 N N 2.907 121.524 118.700 -0.139 0.000 2.467 38 N HA 0.063 4.810 4.740 0.011 0.000 0.184 38 N C 0.290 175.353 175.510 -0.745 0.000 1.106 38 N CA 0.772 53.547 53.050 -0.458 0.000 0.892 38 N CB -0.052 38.057 38.487 -0.629 0.000 0.969 38 N HN 0.661 nan 8.380 nan 0.000 0.454 39 F N -0.186 119.734 119.950 -0.050 0.000 2.834 39 F HA 0.289 4.822 4.527 0.009 0.000 0.332 39 F C 0.523 176.292 175.800 -0.051 0.000 1.056 39 F CA -0.313 57.652 58.000 -0.057 0.000 1.178 39 F CB 1.112 40.060 39.000 -0.085 0.000 1.037 39 F HN -0.191 nan 8.300 nan 0.000 0.580 40 E N 1.561 121.812 120.200 0.086 0.000 2.373 40 E HA 0.577 4.934 4.350 0.011 0.000 0.251 40 E C -0.709 175.898 176.600 0.012 0.000 0.923 40 E CA -0.651 55.773 56.400 0.041 0.000 0.798 40 E CB 1.230 30.951 29.700 0.034 0.000 1.303 40 E HN 0.108 nan 8.360 nan 0.000 0.412 41 A N 2.675 125.494 122.820 -0.002 0.000 2.540 41 A HA 0.433 4.760 4.320 0.011 0.000 0.239 41 A C 1.346 178.929 177.584 -0.002 0.000 1.061 41 A CA 1.053 53.084 52.037 -0.009 0.000 0.758 41 A CB -0.200 18.793 19.000 -0.012 0.000 0.991 41 A HN 1.185 nan 8.150 nan 0.000 0.502 42 G N 1.251 110.050 108.800 -0.001 0.000 2.241 42 G HA2 -0.277 3.689 3.960 0.011 0.000 0.244 42 G HA3 -0.277 3.689 3.960 0.011 0.000 0.244 42 G C 0.583 175.489 174.900 0.009 0.000 0.998 42 G CA 0.537 45.638 45.100 0.003 0.000 0.621 42 G HN 1.147 nan 8.290 nan 0.000 0.519 43 R N 0.983 121.492 120.500 0.015 0.000 2.370 43 R HA 0.494 4.840 4.340 0.011 0.000 0.309 43 R C 0.194 176.514 176.300 0.034 0.000 1.059 43 R CA -0.479 55.636 56.100 0.025 0.000 0.981 43 R CB -0.040 30.279 30.300 0.032 0.000 0.972 43 R HN 0.300 nan 8.270 nan 0.000 0.437 44 I N 5.871 126.461 120.570 0.034 0.000 2.396 44 I HA 0.092 4.268 4.170 0.011 0.000 0.289 44 I C 0.366 176.520 176.117 0.061 0.000 1.056 44 I CA -0.209 61.114 61.300 0.038 0.000 1.365 44 I CB 1.171 39.185 38.000 0.023 0.000 1.407 44 I HN 0.429 nan 8.210 nan 0.000 0.509 45 M N 5.623 125.274 119.600 0.084 0.000 2.235 45 M HA 0.183 4.670 4.480 0.011 0.000 0.351 45 M C 0.918 177.278 176.300 0.099 0.000 1.178 45 M CA 0.006 55.392 55.300 0.143 0.000 1.143 45 M CB 0.652 33.378 32.600 0.210 0.000 1.530 45 M HN 0.487 nan 8.290 nan 0.000 0.461 46 N N 0.924 119.687 118.700 0.105 0.000 2.424 46 N HA 0.033 4.780 4.740 0.011 0.000 0.178 46 N C -0.052 175.308 175.510 -0.250 0.000 1.060 46 N CA 0.671 53.661 53.050 -0.099 0.000 0.901 46 N CB 0.410 38.777 38.487 -0.199 0.000 0.979 46 N HN 0.582 nan 8.380 nan 0.000 0.451 47 H N -0.563 118.550 119.070 0.073 0.000 2.834 47 H HA 0.420 4.983 4.556 0.012 0.000 0.369 47 H C -0.258 175.053 175.328 -0.027 0.000 1.174 47 H CA -0.689 55.316 56.048 -0.071 0.000 1.165 47 H CB 2.137 31.706 29.762 -0.322 0.000 1.820 47 H HN -0.193 nan 8.280 nan 0.000 0.558 48 I N 1.658 122.228 120.570 -0.000 0.000 2.392 48 I HA 0.140 4.317 4.170 0.011 0.000 0.295 48 I C -0.769 175.275 176.117 -0.122 0.000 0.985 48 I CA -0.488 60.827 61.300 0.026 0.000 1.221 48 I CB 0.738 38.701 38.000 -0.060 0.000 1.366 48 I HN 0.301 nan 8.210 nan 0.000 0.467 49 Y N 6.504 126.925 120.300 0.201 0.000 2.341 49 Y HA 0.639 5.195 4.550 0.009 0.000 0.337 49 Y C 0.249 176.317 175.900 0.281 0.000 1.014 49 Y CA -0.681 57.540 58.100 0.201 0.000 1.111 49 Y CB 1.377 39.946 38.460 0.181 0.000 1.194 49 Y HN 0.329 nan 8.280 nan 0.000 0.462 50 I N -0.790 119.960 120.570 0.300 0.000 3.174 50 I HA 0.915 5.092 4.170 0.011 0.000 0.313 50 I C -0.979 175.337 176.117 0.332 0.000 1.155 50 I CA -0.834 60.660 61.300 0.323 0.000 0.977 50 I CB 2.759 40.905 38.000 0.243 0.000 1.248 50 I HN 0.503 nan 8.210 nan 0.000 0.453 51 T N 0.501 115.269 114.554 0.357 0.000 2.853 51 T HA 0.346 4.703 4.350 0.011 0.000 0.311 51 T C -0.533 174.364 174.700 0.328 0.000 1.307 51 T CA -0.352 61.927 62.100 0.298 0.000 1.019 51 T CB 2.231 71.189 68.868 0.150 0.000 1.264 51 T HN 0.838 nan 8.240 nan 0.000 0.497 52 Q N 1.072 121.053 119.800 0.303 0.000 2.247 52 Q HA 0.212 4.559 4.340 0.011 0.000 0.204 52 Q C 0.175 176.261 176.000 0.143 0.000 0.872 52 Q CA -0.101 55.815 55.803 0.187 0.000 0.951 52 Q CB 0.747 29.602 28.738 0.196 0.000 1.099 52 Q HN 0.769 nan 8.270 nan 0.000 0.501 53 T N -2.590 112.039 114.554 0.124 0.000 2.824 53 T HA 0.273 4.630 4.350 0.011 0.000 0.280 53 T C 0.668 175.396 174.700 0.046 0.000 0.995 53 T CA -0.733 61.431 62.100 0.108 0.000 1.009 53 T CB 1.745 70.687 68.868 0.123 0.000 0.955 53 T HN 0.017 nan 8.240 nan 0.000 0.452 54 L N 1.918 123.164 121.223 0.037 0.000 2.083 54 L HA 0.065 4.412 4.340 0.011 0.000 0.209 54 L C 2.074 178.899 176.870 -0.076 0.000 1.083 54 L CA 2.014 56.813 54.840 -0.069 0.000 0.752 54 L CB -0.933 41.135 42.059 0.014 0.000 0.899 54 L HN 0.948 nan 8.230 nan 0.000 0.433 55 D N -0.603 119.797 120.400 -0.000 0.000 2.104 55 D HA -0.214 4.433 4.640 0.011 0.000 0.194 55 D C 2.128 178.524 176.300 0.160 0.000 0.994 55 D CA 1.552 55.576 54.000 0.041 0.000 0.830 55 D CB -0.032 40.824 40.800 0.093 0.000 0.959 55 D HN 0.447 nan 8.370 nan 0.000 0.452 56 A N 0.158 123.080 122.820 0.171 0.000 1.969 56 A HA 0.095 4.422 4.320 0.011 0.000 0.218 56 A C 2.310 179.975 177.584 0.135 0.000 1.169 56 A CA 1.936 54.107 52.037 0.224 0.000 0.635 56 A CB -0.870 18.217 19.000 0.145 0.000 0.810 56 A HN 0.318 nan 8.150 nan 0.000 0.445 57 A N -0.539 122.278 122.820 -0.005 0.000 1.898 57 A HA 0.039 4.366 4.320 0.011 0.000 0.216 57 A C 2.198 179.627 177.584 -0.259 0.000 1.181 57 A CA 1.649 53.609 52.037 -0.129 0.000 0.620 57 A CB -0.826 18.043 19.000 -0.218 0.000 0.819 57 A HN 0.350 nan 8.150 nan 0.000 0.442 58 V N -2.000 117.715 119.914 -0.333 0.000 2.343 58 V HA -0.296 3.831 4.120 0.011 0.000 0.247 58 V C 2.256 178.248 176.094 -0.171 0.000 1.051 58 V CA 1.807 63.821 62.300 -0.476 0.000 1.036 58 V CB -1.090 30.417 31.823 -0.527 0.000 0.654 58 V HN 0.797 nan 8.190 nan 0.000 0.451 59 W N 0.532 121.884 121.300 0.088 0.000 2.342 59 W HA -0.084 4.590 4.660 0.023 0.000 0.297 59 W C 2.516 179.057 176.519 0.037 0.000 1.213 59 W CA 1.062 58.463 57.345 0.094 0.000 1.251 59 W CB -0.770 28.721 29.460 0.050 0.000 1.136 59 W HN 0.302 nan 8.180 nan 0.000 0.526 60 G N 0.084 109.007 108.800 0.204 0.000 2.418 60 G HA2 -0.220 3.747 3.960 0.011 0.000 0.217 60 G HA3 -0.220 3.747 3.960 0.011 0.000 0.217 60 G C 1.621 176.528 174.900 0.011 0.000 1.158 60 G CA 1.337 46.499 45.100 0.104 0.000 0.771 60 G HN 0.316 nan 8.290 nan 0.000 0.545 61 A N 0.801 123.566 122.820 -0.092 0.000 1.898 61 A HA 0.008 4.335 4.320 0.011 0.000 0.216 61 A C 2.174 179.771 177.584 0.021 0.000 1.181 61 A CA 1.898 53.876 52.037 -0.098 0.000 0.620 61 A CB -0.346 18.478 19.000 -0.293 0.000 0.819 61 A HN 0.448 nan 8.150 nan 0.000 0.442 62 E N -0.384 119.859 120.200 0.071 0.000 2.107 62 E HA -0.034 4.323 4.350 0.011 0.000 0.191 62 E C 1.655 178.339 176.600 0.139 0.000 0.982 62 E CA 0.920 57.400 56.400 0.134 0.000 0.809 62 E CB -0.164 29.642 29.700 0.176 0.000 0.756 62 E HN 0.596 nan 8.360 nan 0.000 0.459 63 L N 0.674 122.003 121.223 0.176 0.000 2.558 63 L HA 0.169 4.516 4.340 0.011 0.000 0.225 63 L C 0.999 177.810 176.870 -0.099 0.000 1.128 63 L CA -0.597 54.314 54.840 0.117 0.000 0.868 63 L CB -0.060 42.181 42.059 0.303 0.000 1.006 63 L HN -0.024 nan 8.230 nan 0.000 0.454 64 A N 0.934 123.710 122.820 -0.073 0.000 2.520 64 A HA 0.457 4.784 4.320 0.011 0.000 0.235 64 A C 0.620 178.126 177.584 -0.129 0.000 1.065 64 A CA 0.150 52.103 52.037 -0.139 0.000 0.764 64 A CB 0.152 19.117 19.000 -0.058 0.000 1.002 64 A HN 0.253 nan 8.150 nan 0.000 0.502 65 A N 0.953 123.677 122.820 -0.160 0.000 2.351 65 A HA 0.704 5.031 4.320 0.011 0.000 0.257 65 A C 0.807 178.362 177.584 -0.048 0.000 1.087 65 A CA 0.501 52.474 52.037 -0.108 0.000 0.798 65 A CB 0.024 18.952 19.000 -0.121 0.000 1.033 65 A HN 2.776 nan 8.150 nan 0.000 0.488 66 G N -1.260 107.523 108.800 -0.028 0.000 2.326 66 G HA2 0.581 4.548 3.960 0.011 0.000 0.413 66 G HA3 0.581 4.548 3.960 0.011 0.000 0.413 66 G C -0.724 174.179 174.900 0.005 0.000 1.444 66 G CA 0.071 45.168 45.100 -0.005 0.000 1.002 66 G HN 1.461 nan 8.290 nan 0.000 0.649 67 E N -0.968 119.239 120.200 0.011 0.000 2.283 67 E HA 0.954 5.311 4.350 0.011 0.000 0.267 67 E C 1.132 177.747 176.600 0.025 0.000 1.045 67 E CA 0.642 57.051 56.400 0.015 0.000 0.884 67 E CB 1.290 30.997 29.700 0.012 0.000 1.106 67 E HN 2.710 nan 8.360 nan 0.000 0.408 68 G N 0.207 109.022 108.800 0.025 0.000 2.699 68 G HA2 -0.078 3.889 3.960 0.011 0.000 0.686 68 G HA3 -0.078 3.889 3.960 0.011 0.000 0.686 68 G C -0.013 174.914 174.900 0.044 0.000 1.301 68 G CA -0.137 44.982 45.100 0.033 0.000 0.816 68 G HN 0.756 nan 8.290 nan 0.000 0.595 69 R N 0.000 120.529 120.500 0.048 0.000 2.577 69 R HA 0.577 4.924 4.340 0.011 0.000 0.269 69 R C 1.357 177.720 176.300 0.105 0.000 1.084 69 R CA 0.175 56.313 56.100 0.063 0.000 1.163 69 R CB 0.365 30.686 30.300 0.034 0.000 1.100 69 R HN 1.231 nan 8.270 nan 0.000 0.547 70 G N 1.307 110.201 108.800 0.157 0.000 2.544 70 G HA2 0.207 4.174 3.960 0.011 0.000 0.242 70 G HA3 0.207 4.174 3.960 0.011 0.000 0.242 70 G C -0.699 174.360 174.900 0.266 0.000 1.247 70 G CA -0.353 44.866 45.100 0.199 0.000 0.840 70 G HN 0.541 nan 8.290 nan 0.000 0.578 71 R N 0.005 120.570 120.500 0.109 0.000 2.771 71 R HA 0.534 4.880 4.340 0.011 0.000 0.274 71 R C -1.008 175.097 176.300 -0.325 0.000 0.987 71 R CA -0.822 55.251 56.100 -0.046 0.000 0.908 71 R CB 2.397 32.568 30.300 -0.214 0.000 1.213 71 R HN 0.402 nan 8.270 nan 0.000 0.468 72 I N 2.383 122.654 120.570 -0.498 0.000 2.418 72 I HA 0.380 4.557 4.170 0.011 0.000 0.287 72 I C -0.983 174.816 176.117 -0.531 0.000 1.008 72 I CA -0.516 60.470 61.300 -0.523 0.000 1.104 72 I CB 1.194 38.767 38.000 -0.712 0.000 1.264 72 I HN 0.341 nan 8.210 nan 0.000 0.438 73 F N 5.729 125.698 119.950 0.032 0.000 2.458 73 F HA 0.549 5.088 4.527 0.020 0.000 0.330 73 F C 0.371 176.225 175.800 0.091 0.000 1.082 73 F CA -0.765 57.291 58.000 0.093 0.000 0.995 73 F CB 1.504 40.592 39.000 0.147 0.000 1.170 73 F HN 0.179 nan 8.300 nan 0.000 0.478 74 I N 3.648 124.388 120.570 0.282 0.000 2.395 74 I HA 0.407 4.584 4.170 0.011 0.000 0.289 74 I C -0.426 175.842 176.117 0.251 0.000 1.023 74 I CA -0.642 60.787 61.300 0.216 0.000 1.350 74 I CB 0.879 38.976 38.000 0.163 0.000 1.409 74 I HN 0.356 nan 8.210 nan 0.000 0.507 75 V N 2.319 122.382 119.914 0.249 0.000 3.040 75 V HA 0.607 4.734 4.120 0.011 0.000 0.312 75 V C -0.817 175.421 176.094 0.240 0.000 1.115 75 V CA -0.715 61.720 62.300 0.224 0.000 0.998 75 V CB 2.164 34.090 31.823 0.172 0.000 1.042 75 V HN 0.729 nan 8.190 nan 0.000 0.433 76 E N 3.001 123.331 120.200 0.217 0.000 2.182 76 E HA 0.476 4.833 4.350 0.011 0.000 0.258 76 E C -2.840 173.859 176.600 0.166 0.000 0.879 76 E CA -1.892 54.628 56.400 0.201 0.000 0.754 76 E CB 2.334 32.131 29.700 0.161 0.000 1.162 76 E HN 0.622 nan 8.360 nan 0.000 0.419 77 P HA 0.019 nan 4.420 nan 0.000 0.271 77 P C 0.091 177.428 177.300 0.061 0.000 1.216 77 P CA 0.064 63.164 63.100 -0.000 0.000 0.776 77 P CB 0.818 32.425 31.700 -0.155 0.000 0.881 78 E N 0.920 121.177 120.200 0.096 0.000 2.285 78 E HA 0.036 4.392 4.350 0.011 0.000 0.194 78 E C 1.106 177.725 176.600 0.031 0.000 0.997 78 E CA 0.489 56.948 56.400 0.098 0.000 0.845 78 E CB 0.133 29.917 29.700 0.140 0.000 0.782 78 E HN 0.600 nan 8.360 nan 0.000 0.491 79 G N 0.238 109.035 108.800 -0.005 0.000 3.135 79 G HA2 0.580 4.547 3.960 0.011 0.000 0.278 79 G HA3 0.580 4.547 3.960 0.011 0.000 0.278 79 G C -1.131 173.738 174.900 -0.051 0.000 1.302 79 G CA -0.282 44.804 45.100 -0.022 0.000 0.880 79 G HN 0.156 nan 8.290 nan 0.000 0.574 80 A N -0.840 121.954 122.820 -0.044 0.000 2.483 80 A HA 0.578 4.905 4.320 0.011 0.000 0.238 80 A C -0.204 177.334 177.584 -0.077 0.000 1.070 80 A CA 0.248 52.253 52.037 -0.054 0.000 0.770 80 A CB -0.165 18.817 19.000 -0.030 0.000 1.008 80 A HN 0.511 nan 8.150 nan 0.000 0.497 81 I N 0.801 121.305 120.570 -0.110 0.000 2.603 81 I HA 0.496 4.673 4.170 0.011 0.000 0.300 81 I C 0.168 176.248 176.117 -0.062 0.000 1.017 81 I CA -0.365 60.854 61.300 -0.134 0.000 1.098 81 I CB 2.079 39.898 38.000 -0.302 0.000 1.279 81 I HN 0.915 nan 8.210 nan 0.000 0.437 82 E N 2.676 122.881 120.200 0.009 0.000 2.429 82 E HA 0.405 4.762 4.350 0.011 0.000 0.276 82 E C -1.698 175.010 176.600 0.180 0.000 0.953 82 E CA -1.008 55.431 56.400 0.064 0.000 0.787 82 E CB 1.414 31.127 29.700 0.022 0.000 1.307 82 E HN 0.286 nan 8.360 nan 0.000 0.458 83 D N 1.413 121.924 120.400 0.184 0.000 2.472 83 D HA -0.003 4.644 4.640 0.011 0.000 0.237 83 D C -0.583 175.731 176.300 0.023 0.000 1.141 83 D CA 0.481 54.566 54.000 0.141 0.000 0.875 83 D CB 0.602 41.441 40.800 0.065 0.000 1.192 83 D HN 0.391 nan 8.370 nan 0.000 0.450 84 D N 2.256 122.644 120.400 -0.020 0.000 2.338 84 D HA 0.063 4.710 4.640 0.011 0.000 0.255 84 D C -1.669 174.625 176.300 -0.009 0.000 1.237 84 D CA -1.863 52.145 54.000 0.014 0.000 0.883 84 D CB 1.236 42.082 40.800 0.077 0.000 1.087 84 D HN 0.036 nan 8.370 nan 0.000 0.485 85 P HA -0.077 nan 4.420 nan 0.000 0.226 85 P C 0.749 178.008 177.300 -0.069 0.000 1.153 85 P CA 0.480 63.526 63.100 -0.091 0.000 0.777 85 P CB 0.361 31.955 31.700 -0.176 0.000 0.794 86 N N 0.231 118.942 118.700 0.018 0.000 2.381 86 N HA -0.049 4.698 4.740 0.011 0.000 0.182 86 N C 1.271 176.757 175.510 -0.041 0.000 1.025 86 N CA 1.525 54.589 53.050 0.023 0.000 0.888 86 N CB 0.102 38.571 38.487 -0.030 0.000 0.965 86 N HN 0.230 nan 8.380 nan 0.000 0.438 87 V N -3.645 116.239 119.914 -0.050 0.000 3.199 87 V HA 0.343 4.470 4.120 0.011 0.000 0.331 87 V C 0.034 176.092 176.094 -0.060 0.000 1.446 87 V CA -0.392 61.873 62.300 -0.059 0.000 1.120 87 V CB 0.419 32.208 31.823 -0.057 0.000 1.051 87 V HN -0.191 nan 8.190 nan 0.000 0.495 88 T N 1.649 116.163 114.554 -0.067 0.000 2.786 88 T HA 0.478 4.835 4.350 0.011 0.000 0.283 88 T C -0.236 174.419 174.700 -0.074 0.000 0.992 88 T CA 0.067 62.126 62.100 -0.070 0.000 0.954 88 T CB 1.190 70.020 68.868 -0.064 0.000 0.934 88 T HN 0.412 nan 8.240 nan 0.000 0.440 89 D N 1.987 122.345 120.400 -0.069 0.000 2.772 89 D HA -0.133 4.514 4.640 0.011 0.000 0.233 89 D C 0.886 177.147 176.300 -0.065 0.000 1.143 89 D CA 1.009 54.970 54.000 -0.066 0.000 0.700 89 D CB -0.080 40.681 40.800 -0.065 0.000 1.076 89 D HN 0.389 nan 8.370 nan 0.000 0.430 90 K N 0.130 120.493 120.400 -0.061 0.000 3.233 90 K HA 0.217 4.544 4.320 0.011 0.000 0.241 90 K C 1.944 178.518 176.600 -0.044 0.000 1.172 90 K CA -0.236 56.021 56.287 -0.051 0.000 1.272 90 K CB -0.252 32.219 32.500 -0.048 0.000 1.914 90 K HN -0.039 nan 8.250 nan 0.000 0.454 91 K N 0.725 121.099 120.400 -0.043 0.000 2.217 91 K HA 0.099 4.426 4.320 0.011 0.000 0.202 91 K C 0.638 177.214 176.600 -0.041 0.000 1.051 91 K CA 0.703 56.969 56.287 -0.035 0.000 0.952 91 K CB 0.124 32.607 32.500 -0.027 0.000 0.736 91 K HN 0.116 nan 8.250 nan 0.000 0.453 92 L N 0.856 122.044 121.223 -0.059 0.000 2.350 92 L HA 0.380 4.727 4.340 0.011 0.000 0.260 92 L C -2.541 174.274 176.870 -0.091 0.000 1.015 92 L CA -2.559 52.229 54.840 -0.087 0.000 0.821 92 L CB 1.966 43.938 42.059 -0.145 0.000 1.370 92 L HN -0.163 nan 8.230 nan 0.000 0.416 93 P HA 0.191 nan 4.420 nan 0.000 0.271 93 P C 0.312 177.557 177.300 -0.092 0.000 1.218 93 P CA 0.552 63.604 63.100 -0.079 0.000 0.780 93 P CB 0.908 32.567 31.700 -0.069 0.000 0.901 94 G N 2.441 111.199 108.800 -0.069 0.000 2.569 94 G HA2 -0.279 3.687 3.960 0.011 0.000 0.259 94 G HA3 -0.279 3.687 3.960 0.011 0.000 0.259 94 G C -0.209 174.650 174.900 -0.070 0.000 1.263 94 G CA 0.131 45.196 45.100 -0.059 0.000 0.928 94 G HN 0.760 nan 8.290 nan 0.000 0.572 95 N N 1.554 120.218 118.700 -0.061 0.000 2.813 95 N HA 0.423 5.169 4.740 0.011 0.000 0.282 95 N C -0.786 174.683 175.510 -0.067 0.000 1.748 95 N CA -1.249 51.758 53.050 -0.071 0.000 0.860 95 N CB 1.231 39.681 38.487 -0.063 0.000 1.204 95 N HN 0.252 nan 8.380 nan 0.000 0.490 96 P HA -0.051 nan 4.420 nan 0.000 0.223 96 P C 0.935 178.309 177.300 0.123 0.000 1.151 96 P CA 1.003 64.017 63.100 -0.144 0.000 0.787 96 P CB 0.040 31.370 31.700 -0.617 0.000 0.788 97 T N -3.474 111.183 114.554 0.171 0.000 3.148 97 T HA 0.039 4.396 4.350 0.011 0.000 0.253 97 T C 0.867 175.605 174.700 0.063 0.000 1.134 97 T CA -0.260 61.974 62.100 0.224 0.000 1.051 97 T CB -0.739 68.237 68.868 0.179 0.000 0.959 97 T HN -0.076 nan 8.240 nan 0.000 0.525 98 R N 0.781 121.253 120.500 -0.047 0.000 3.264 98 R HA -0.105 4.242 4.340 0.011 0.000 0.251 98 R C -0.836 175.149 176.300 -0.525 0.000 0.971 98 R CA 0.471 56.451 56.100 -0.201 0.000 0.658 98 R CB -2.885 27.485 30.300 0.116 0.000 1.095 98 R HN 0.522 nan 8.270 nan 0.000 0.443 99 S N 0.530 115.871 115.700 -0.599 0.000 2.462 99 S HA 0.732 5.209 4.470 0.011 0.000 0.294 99 S C -0.376 173.821 174.600 -0.672 0.000 1.144 99 S CA -0.458 57.486 58.200 -0.427 0.000 1.088 99 S CB 1.128 64.256 63.200 -0.120 0.000 1.009 99 S HN 0.273 nan 8.310 nan 0.000 0.484 100 Y N 1.223 121.586 120.300 0.105 0.000 2.665 100 Y HA 0.712 5.267 4.550 0.008 0.000 0.336 100 Y C 0.334 176.174 175.900 -0.100 0.000 1.085 100 Y CA -1.438 56.668 58.100 0.009 0.000 1.096 100 Y CB 1.602 40.060 38.460 -0.003 0.000 1.301 100 Y HN 0.602 nan 8.280 nan 0.000 0.493 101 R N -0.543 119.927 120.500 -0.049 0.000 2.774 101 R HA 0.827 5.174 4.340 0.011 0.000 0.272 101 R C -1.795 174.407 176.300 -0.164 0.000 1.000 101 R CA -0.857 55.030 56.100 -0.355 0.000 0.906 101 R CB 2.227 32.011 30.300 -0.861 0.000 1.227 101 R HN 0.635 nan 8.270 nan 0.000 0.468 102 T N -0.137 114.351 114.554 -0.111 0.000 2.909 102 T HA 0.399 4.755 4.350 0.011 0.000 0.299 102 T C 0.083 174.806 174.700 0.038 0.000 1.073 102 T CA -0.780 61.313 62.100 -0.012 0.000 0.999 102 T CB 1.869 70.685 68.868 -0.087 0.000 1.098 102 T HN 0.733 nan 8.240 nan 0.000 0.477 103 R N 1.163 121.663 120.500 0.000 0.000 2.300 103 R HA 0.234 4.581 4.340 0.011 0.000 0.199 103 R C 0.334 176.577 176.300 -0.094 0.000 0.920 103 R CA 0.062 56.087 56.100 -0.125 0.000 1.046 103 R CB 0.392 30.600 30.300 -0.153 0.000 0.984 103 R HN 0.527 nan 8.270 nan 0.000 0.493 104 E N 0.659 120.821 120.200 -0.064 0.000 2.232 104 E HA 0.325 4.682 4.350 0.011 0.000 0.264 104 E C -2.433 174.127 176.600 -0.067 0.000 0.973 104 E CA -2.500 53.866 56.400 -0.056 0.000 0.849 104 E CB 0.843 30.523 29.700 -0.033 0.000 1.198 104 E HN -0.180 nan 8.360 nan 0.000 0.407 105 P HA 0.017 nan 4.420 nan 0.000 0.271 105 P C -0.579 176.665 177.300 -0.093 0.000 1.233 105 P CA -0.158 62.870 63.100 -0.119 0.000 0.789 105 P CB 0.538 32.140 31.700 -0.163 0.000 0.951 106 V N -2.146 117.675 119.914 -0.156 0.000 3.001 106 V HA 0.658 4.785 4.120 0.011 0.000 0.314 106 V C -1.572 174.423 176.094 -0.165 0.000 1.099 106 V CA -1.024 61.234 62.300 -0.069 0.000 0.989 106 V CB 1.761 33.535 31.823 -0.081 0.000 1.040 106 V HN 0.388 nan 8.190 nan 0.000 0.434 107 W N 2.001 123.274 121.300 -0.045 0.000 2.496 107 W HA 0.741 5.406 4.660 0.009 0.000 0.327 107 W C -0.308 176.198 176.519 -0.022 0.000 1.086 107 W CA -0.887 56.437 57.345 -0.035 0.000 1.222 107 W CB 1.623 31.075 29.460 -0.012 0.000 1.304 107 W HN 0.402 nan 8.180 nan 0.000 0.547 108 I N 4.735 125.397 120.570 0.154 0.000 2.312 108 I HA 0.047 4.223 4.170 0.011 0.000 0.291 108 I C 0.848 177.077 176.117 0.187 0.000 1.031 108 I CA -0.407 60.957 61.300 0.107 0.000 1.293 108 I CB 0.396 38.347 38.000 -0.082 0.000 1.403 108 I HN 0.519 nan 8.210 nan 0.000 0.484 109 V N 3.211 123.245 119.914 0.199 0.000 3.605 109 V HA 0.711 4.838 4.120 0.011 0.000 0.284 109 V C 0.557 176.749 176.094 0.164 0.000 1.386 109 V CA 0.368 62.769 62.300 0.170 0.000 1.053 109 V CB 0.423 32.331 31.823 0.143 0.000 0.857 109 V HN 0.774 nan 8.190 nan 0.000 0.436 110 G N -0.248 108.679 108.800 0.211 0.000 2.547 110 G HA2 0.540 4.507 3.960 0.011 0.000 0.291 110 G HA3 0.540 4.507 3.960 0.011 0.000 0.291 110 G C -2.044 173.026 174.900 0.283 0.000 1.471 110 G CA -0.430 44.792 45.100 0.204 0.000 0.798 110 G HN 0.253 nan 8.290 nan 0.000 0.504 111 E N 0.230 120.555 120.200 0.208 0.000 2.210 111 E HA 0.527 4.884 4.350 0.011 0.000 0.266 111 E C -0.721 175.908 176.600 0.048 0.000 0.883 111 E CA -0.720 55.741 56.400 0.100 0.000 0.761 111 E CB 1.673 31.421 29.700 0.079 0.000 1.156 111 E HN 0.353 nan 8.360 nan 0.000 0.412 112 L N 4.114 125.339 121.223 0.003 0.000 2.281 112 L HA 0.195 4.542 4.340 0.011 0.000 0.285 112 L C 0.940 177.941 176.870 0.218 0.000 1.074 112 L CA 0.015 54.913 54.840 0.096 0.000 0.817 112 L CB 1.385 43.465 42.059 0.035 0.000 1.168 112 L HN 0.753 nan 8.230 nan 0.000 0.434 113 T N -0.067 114.582 114.554 0.159 0.000 3.023 113 T HA -0.006 4.351 4.350 0.011 0.000 0.249 113 T C 0.311 175.003 174.700 -0.014 0.000 1.050 113 T CA 0.145 62.282 62.100 0.060 0.000 1.088 113 T CB 0.089 68.968 68.868 0.019 0.000 0.946 113 T HN 0.704 nan 8.240 nan 0.000 0.480 114 D N 2.340 122.796 120.400 0.094 0.000 2.638 114 D HA 0.197 4.844 4.640 0.011 0.000 0.245 114 D C -0.193 176.190 176.300 0.138 0.000 1.176 114 D CA -0.873 53.147 54.000 0.034 0.000 0.996 114 D CB -0.557 40.266 40.800 0.038 0.000 1.012 114 D HN 0.503 nan 8.370 nan 0.000 0.515 115 W N 0.696 121.954 121.300 -0.070 0.000 3.031 115 W HA 0.688 5.333 4.660 -0.025 0.000 0.337 115 W C -1.377 175.072 176.519 -0.118 0.000 1.187 115 W CA -1.425 55.862 57.345 -0.096 0.000 1.166 115 W CB 0.505 29.892 29.460 -0.122 0.000 1.437 115 W HN -0.012 nan 8.180 nan 0.000 0.551 116 V N -0.538 119.405 119.914 0.049 0.000 2.914 116 V HA 0.928 5.054 4.120 0.011 0.000 0.314 116 V C 0.271 176.390 176.094 0.041 0.000 1.084 116 V CA -0.503 61.722 62.300 -0.125 0.000 0.963 116 V CB 0.946 32.691 31.823 -0.129 0.000 1.025 116 V HN 0.945 nan 8.190 nan 0.000 0.432 117 G N 0.641 109.417 108.800 -0.040 0.000 2.651 117 G HA2 0.398 4.364 3.960 0.011 0.000 0.260 117 G HA3 0.398 4.364 3.960 0.011 0.000 0.260 117 G C -0.364 174.376 174.900 -0.266 0.000 1.216 117 G CA -0.460 44.607 45.100 -0.055 0.000 0.913 117 G HN 0.977 nan 8.290 nan 0.000 0.535 118 H N 0.817 119.756 119.070 -0.217 0.000 2.871 118 H HA 0.198 4.767 4.556 0.022 0.000 0.355 118 H C -1.576 173.680 175.328 -0.120 0.000 1.092 118 H CA -0.356 55.543 56.048 -0.249 0.000 1.420 118 H CB 0.463 29.914 29.762 -0.519 0.000 1.400 118 H HN 0.259 nan 8.280 nan 0.000 0.604 119 P HA -0.039 nan 4.420 nan 0.000 0.269 119 P C -2.147 175.185 177.300 0.053 0.000 1.215 119 P CA -1.394 61.725 63.100 0.033 0.000 0.780 119 P CB 0.475 32.195 31.700 0.034 0.000 0.898 120 P HA -0.189 nan 4.420 nan 0.000 0.216 120 P C 1.476 178.813 177.300 0.063 0.000 1.150 120 P CA 1.530 64.658 63.100 0.047 0.000 0.837 120 P CB -0.122 31.595 31.700 0.028 0.000 0.786 121 E N 0.429 120.663 120.200 0.057 0.000 2.204 121 E HA -0.232 4.125 4.350 0.011 0.000 0.194 121 E C 1.972 178.624 176.600 0.085 0.000 0.989 121 E CA 1.208 57.644 56.400 0.060 0.000 0.824 121 E CB -0.909 28.818 29.700 0.045 0.000 0.756 121 E HN 0.333 nan 8.360 nan 0.000 0.477 122 Q N 0.045 119.909 119.800 0.108 0.000 2.123 122 Q HA -0.067 4.280 4.340 0.011 0.000 0.199 122 Q C 2.300 178.455 176.000 0.257 0.000 0.966 122 Q CA 0.868 56.767 55.803 0.161 0.000 0.845 122 Q CB -0.010 28.825 28.738 0.161 0.000 0.907 122 Q HN 0.289 nan 8.270 nan 0.000 0.439 123 L N 0.533 121.890 121.223 0.224 0.000 2.056 123 L HA -0.037 4.310 4.340 0.011 0.000 0.207 123 L C 2.122 179.121 176.870 0.214 0.000 1.078 123 L CA 2.175 57.193 54.840 0.297 0.000 0.749 123 L CB -0.886 41.282 42.059 0.182 0.000 0.901 123 L HN 0.218 nan 8.230 nan 0.000 0.433 124 A N -0.512 122.388 122.820 0.134 0.000 1.933 124 A HA -0.058 4.269 4.320 0.011 0.000 0.218 124 A C 2.439 180.069 177.584 0.076 0.000 1.175 124 A CA 1.668 53.759 52.037 0.091 0.000 0.628 124 A CB -1.054 17.985 19.000 0.065 0.000 0.814 124 A HN 0.570 nan 8.150 nan 0.000 0.444 125 A N -0.968 121.900 122.820 0.080 0.000 1.898 125 A HA -0.051 4.276 4.320 0.011 0.000 0.216 125 A C 2.160 179.755 177.584 0.017 0.000 1.181 125 A CA 2.120 54.184 52.037 0.044 0.000 0.620 125 A CB -0.460 18.566 19.000 0.044 0.000 0.819 125 A HN 0.567 nan 8.150 nan 0.000 0.442 126 M N 0.054 119.671 119.600 0.028 0.000 2.099 126 M HA -0.090 4.397 4.480 0.011 0.000 0.262 126 M C 2.057 178.342 176.300 -0.024 0.000 1.067 126 M CA 1.678 56.928 55.300 -0.084 0.000 1.124 126 M CB -0.472 31.997 32.600 -0.220 0.000 1.353 126 M HN 0.371 nan 8.290 nan 0.000 0.410 127 R N -0.567 119.966 120.500 0.054 0.000 2.083 127 R HA -0.201 4.145 4.340 0.011 0.000 0.237 127 R C 2.289 178.608 176.300 0.031 0.000 1.137 127 R CA 2.114 58.249 56.100 0.058 0.000 0.951 127 R CB -0.638 29.709 30.300 0.078 0.000 0.851 127 R HN 0.485 nan 8.270 nan 0.000 0.434 128 Q N -0.466 119.350 119.800 0.025 0.000 2.096 128 Q HA -0.106 4.241 4.340 0.011 0.000 0.204 128 Q C 2.188 178.187 176.000 -0.001 0.000 0.982 128 Q CA 1.844 57.655 55.803 0.014 0.000 0.850 128 Q CB -0.448 28.299 28.738 0.016 0.000 0.901 128 Q HN 0.523 nan 8.270 nan 0.000 0.422 129 G N 0.086 108.877 108.800 -0.016 0.000 2.440 129 G HA2 -0.230 3.737 3.960 0.011 0.000 0.218 129 G HA3 -0.230 3.737 3.960 0.011 0.000 0.218 129 G C 1.290 176.168 174.900 -0.036 0.000 1.154 129 G CA 0.755 45.834 45.100 -0.035 0.000 0.767 129 G HN 0.251 nan 8.290 nan 0.000 0.552 130 L N -0.162 121.045 121.223 -0.027 0.000 2.072 130 L HA 0.024 4.371 4.340 0.011 0.000 0.205 130 L C 2.847 179.721 176.870 0.007 0.000 1.079 130 L CA 0.995 55.829 54.840 -0.011 0.000 0.752 130 L CB -0.356 41.725 42.059 0.036 0.000 0.906 130 L HN 0.247 nan 8.230 nan 0.000 0.436 131 E N 0.058 120.266 120.200 0.012 0.000 2.110 131 E HA -0.242 4.115 4.350 0.011 0.000 0.193 131 E C 2.067 178.667 176.600 0.000 0.000 0.988 131 E CA 1.200 57.606 56.400 0.010 0.000 0.804 131 E CB 0.007 29.713 29.700 0.011 0.000 0.745 131 E HN 0.499 nan 8.360 nan 0.000 0.458 132 E N 0.589 120.786 120.200 -0.006 0.000 2.051 132 E HA -0.175 4.182 4.350 0.011 0.000 0.192 132 E C 2.196 178.787 176.600 -0.015 0.000 0.991 132 E CA 0.748 57.142 56.400 -0.010 0.000 0.799 132 E CB -0.054 29.638 29.700 -0.013 0.000 0.748 132 E HN 0.222 nan 8.360 nan 0.000 0.449 133 L N 0.638 121.848 121.223 -0.022 0.000 2.042 133 L HA -0.213 4.134 4.340 0.011 0.000 0.210 133 L C 2.602 179.459 176.870 -0.023 0.000 1.076 133 L CA 1.198 56.021 54.840 -0.028 0.000 0.749 133 L CB -0.334 41.700 42.059 -0.043 0.000 0.893 133 L HN 0.097 nan 8.230 nan 0.000 0.432 134 R N 0.096 120.588 120.500 -0.014 0.000 2.081 134 R HA -0.200 4.147 4.340 0.011 0.000 0.235 134 R C 2.376 178.670 176.300 -0.010 0.000 1.131 134 R CA 1.767 57.861 56.100 -0.010 0.000 0.960 134 R CB -0.403 29.898 30.300 0.001 0.000 0.856 134 R HN 0.467 nan 8.270 nan 0.000 0.436 135 R N 1.243 121.738 120.500 -0.008 0.000 2.115 135 R HA -0.048 4.299 4.340 0.011 0.000 0.230 135 R C 1.359 177.653 176.300 -0.010 0.000 1.111 135 R CA 1.338 57.433 56.100 -0.007 0.000 0.976 135 R CB -0.066 30.231 30.300 -0.005 0.000 0.870 135 R HN 0.029 nan 8.270 nan 0.000 0.445 136 K N 0.339 120.732 120.400 -0.012 0.000 2.444 136 K HA 0.109 4.436 4.320 0.011 0.000 0.193 136 K C 0.446 177.036 176.600 -0.016 0.000 1.024 136 K CA 0.565 56.844 56.287 -0.014 0.000 1.077 136 K CB 0.561 33.052 32.500 -0.015 0.000 0.833 136 K HN 0.526 nan 8.250 nan 0.000 0.517 137 G N 1.978 110.767 108.800 -0.019 0.000 2.273 137 G HA2 -0.217 3.750 3.960 0.011 0.000 0.280 137 G HA3 -0.217 3.750 3.960 0.011 0.000 0.280 137 G C 0.416 175.298 174.900 -0.030 0.000 1.047 137 G CA -0.053 45.033 45.100 -0.024 0.000 0.869 137 G HN 0.252 nan 8.290 nan 0.000 0.502 138 L N -0.748 120.456 121.223 -0.033 0.000 2.766 138 L HA 0.395 4.742 4.340 0.011 0.000 0.242 138 L C 1.832 178.669 176.870 -0.054 0.000 1.136 138 L CA 0.935 55.752 54.840 -0.038 0.000 0.933 138 L CB 0.049 42.089 42.059 -0.030 0.000 1.241 138 L HN 0.530 nan 8.230 nan 0.000 0.522 139 A N 1.063 123.848 122.820 -0.059 0.000 3.118 139 A HA 0.357 4.684 4.320 0.011 0.000 0.256 139 A C 0.384 177.902 177.584 -0.110 0.000 1.667 139 A CA -0.159 51.833 52.037 -0.076 0.000 1.338 139 A CB -0.560 18.411 19.000 -0.048 0.000 1.127 139 A HN 0.000 nan 8.150 nan 0.000 0.634 140 V N 1.583 121.411 119.914 -0.144 0.000 2.521 140 V HA 0.050 4.177 4.120 0.011 0.000 0.286 140 V C 0.071 175.969 176.094 -0.327 0.000 1.034 140 V CA 0.341 62.487 62.300 -0.257 0.000 1.045 140 V CB 0.590 32.214 31.823 -0.331 0.000 0.974 140 V HN 0.561 nan 8.190 nan 0.000 0.480 141 I N 6.173 126.556 120.570 -0.312 0.000 2.312 141 I HA 0.318 4.495 4.170 0.011 0.000 0.290 141 I C -0.298 175.644 176.117 -0.293 0.000 1.008 141 I CA -0.024 61.138 61.300 -0.229 0.000 1.226 141 I CB 0.727 38.668 38.000 -0.098 0.000 1.371 141 I HN 0.430 nan 8.210 nan 0.000 0.468 142 Y N 5.141 125.430 120.300 -0.019 0.000 2.365 142 Y HA 0.480 5.036 4.550 0.011 0.000 0.340 142 Y C 0.282 176.231 175.900 0.081 0.000 1.016 142 Y CA 0.009 58.123 58.100 0.023 0.000 1.196 142 Y CB 1.032 39.495 38.460 0.005 0.000 1.167 142 Y HN 0.593 nan 8.280 nan 0.000 0.509 143 D N 0.000 120.559 120.400 0.266 0.000 6.856 143 D HA 0.000 4.647 4.640 0.011 0.000 0.175 143 D CA 0.000 54.204 54.000 0.341 0.000 0.868 143 D CB 0.000 40.993 40.800 0.321 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683