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 2iz7_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPGPDT XXISDAVDIP IVTGLGSARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.329 176.300 0.048 0.000 0.893 4 R CA 0.000 56.118 56.100 0.030 0.000 0.921 4 R CB 0.000 30.311 30.300 0.018 0.000 0.687 5 K N 2.709 123.148 120.400 0.065 0.000 2.401 5 K HA 0.173 4.492 4.320 -0.001 0.000 0.278 5 K C -2.250 174.405 176.600 0.093 0.000 1.018 5 K CA -1.342 55.013 56.287 0.113 0.000 0.981 5 K CB 0.149 32.726 32.500 0.128 0.000 0.933 5 K HN 0.165 nan 8.250 nan 0.000 0.477 6 P HA -0.045 nan 4.420 nan 0.000 0.265 6 P C -0.593 176.699 177.300 -0.014 0.000 1.187 6 P CA 0.379 63.454 63.100 -0.041 0.000 0.766 6 P CB 0.360 31.896 31.700 -0.272 0.000 0.820 7 I N 4.056 124.590 120.570 -0.060 0.000 2.304 7 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 7 I C 0.057 176.118 176.117 -0.094 0.000 1.018 7 I CA -0.592 60.687 61.300 -0.034 0.000 1.260 7 I CB 0.661 38.648 38.000 -0.021 0.000 1.390 7 I HN 0.066 nan 8.210 nan 0.000 0.475 8 I N 5.810 126.346 120.570 -0.056 0.000 2.312 8 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 8 I C 0.817 176.911 176.117 -0.038 0.000 1.008 8 I CA -0.462 60.784 61.300 -0.090 0.000 1.226 8 I CB 0.962 38.926 38.000 -0.060 0.000 1.371 8 I HN 0.544 nan 8.210 nan 0.000 0.468 9 G N 6.080 114.845 108.800 -0.059 0.000 2.339 9 G HA2 0.485 4.445 3.960 -0.001 0.000 0.287 9 G HA3 0.485 4.445 3.960 -0.001 0.000 0.287 9 G C -0.531 174.349 174.900 -0.034 0.000 1.163 9 G CA -0.206 44.871 45.100 -0.039 0.000 0.872 9 G HN 0.354 nan 8.290 nan 0.000 0.464 10 V N 3.883 123.788 119.914 -0.014 0.000 2.417 10 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 10 V C -0.039 176.050 176.094 -0.008 0.000 1.024 10 V CA -0.706 61.588 62.300 -0.009 0.000 0.861 10 V CB 1.376 33.203 31.823 0.006 0.000 0.985 10 V HN 0.803 nan 8.190 nan 0.000 0.436 11 M N 3.987 123.577 119.600 -0.016 0.000 2.602 11 M HA 0.947 5.426 4.480 -0.001 0.000 0.312 11 M C -0.187 176.110 176.300 -0.004 0.000 1.181 11 M CA -0.186 55.107 55.300 -0.012 0.000 0.910 11 M CB 2.147 34.730 32.600 -0.028 0.000 1.723 11 M HN 0.834 nan 8.290 nan 0.000 0.459 12 G N 2.685 111.489 108.800 0.007 0.000 2.368 12 G HA2 0.554 4.513 3.960 -0.001 0.000 0.293 12 G HA3 0.554 4.513 3.960 -0.001 0.000 0.293 12 G C -3.473 171.440 174.900 0.022 0.000 1.467 12 G CA -0.924 44.185 45.100 0.015 0.000 0.804 12 G HN 0.536 nan 8.290 nan 0.000 0.535 13 P HA 0.423 nan 4.420 nan 0.000 0.275 13 P C 0.755 178.071 177.300 0.028 0.000 1.270 13 P CA 0.181 63.297 63.100 0.027 0.000 0.791 13 P CB 0.615 32.332 31.700 0.028 0.000 1.089 14 G N -0.632 108.182 108.800 0.024 0.000 2.532 14 G HA2 0.162 4.122 3.960 -0.001 0.000 0.291 14 G HA3 0.162 4.122 3.960 -0.001 0.000 0.291 14 G C 0.803 175.717 174.900 0.023 0.000 1.349 14 G CA -0.464 44.650 45.100 0.023 0.000 1.038 14 G HN 0.438 nan 8.290 nan 0.000 0.518 15 K N -0.743 119.668 120.400 0.019 0.000 2.001 15 K HA -0.167 4.152 4.320 -0.001 0.000 0.214 15 K C 2.765 179.375 176.600 0.017 0.000 1.050 15 K CA 1.800 58.099 56.287 0.019 0.000 0.934 15 K CB -0.505 32.000 32.500 0.008 0.000 0.718 15 K HN 0.415 nan 8.250 nan 0.000 0.443 16 A N 1.143 123.970 122.820 0.012 0.000 1.948 16 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 16 A C 1.448 179.040 177.584 0.013 0.000 1.177 16 A CA 2.215 54.258 52.037 0.011 0.000 0.636 16 A CB -0.284 18.721 19.000 0.008 0.000 0.815 16 A HN 0.457 nan 8.150 nan 0.000 0.449 17 D N -1.512 118.898 120.400 0.016 0.000 2.433 17 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 17 D C -0.306 176.007 176.300 0.021 0.000 1.114 17 D CA 0.252 54.262 54.000 0.017 0.000 0.837 17 D CB 0.362 41.172 40.800 0.018 0.000 0.984 17 D HN 0.223 nan 8.370 nan 0.000 0.505 18 T N 1.467 116.035 114.554 0.023 0.000 2.749 18 T HA 0.471 4.820 4.350 -0.001 0.000 0.295 18 T C 0.396 175.109 174.700 0.023 0.000 0.936 18 T CA -0.429 61.686 62.100 0.025 0.000 1.060 18 T CB 1.675 70.561 68.868 0.030 0.000 0.904 18 T HN 0.013 nan 8.240 nan 0.000 0.500 19 A N 2.517 125.350 122.820 0.022 0.000 2.346 19 A HA 0.318 4.637 4.320 -0.001 0.000 0.252 19 A C 1.575 179.170 177.584 0.020 0.000 1.089 19 A CA -0.391 51.658 52.037 0.019 0.000 0.797 19 A CB 0.134 19.145 19.000 0.019 0.000 1.047 19 A HN 0.871 nan 8.150 nan 0.000 0.494 20 E N 0.909 121.120 120.200 0.017 0.000 2.106 20 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 20 E C 1.722 178.332 176.600 0.016 0.000 0.984 20 E CA 1.977 58.387 56.400 0.017 0.000 0.806 20 E CB -0.219 29.490 29.700 0.015 0.000 0.750 20 E HN 0.802 nan 8.360 nan 0.000 0.458 21 N N 0.405 119.114 118.700 0.016 0.000 2.223 21 N HA -0.228 4.511 4.740 -0.001 0.000 0.185 21 N C 1.618 177.138 175.510 0.017 0.000 1.016 21 N CA 1.408 54.467 53.050 0.015 0.000 0.863 21 N CB -0.353 38.144 38.487 0.015 0.000 0.983 21 N HN 0.338 nan 8.380 nan 0.000 0.429 22 Q N 0.307 120.119 119.800 0.019 0.000 2.123 22 Q HA 0.150 4.489 4.340 -0.001 0.000 0.199 22 Q C 2.407 178.418 176.000 0.019 0.000 0.966 22 Q CA 0.663 56.478 55.803 0.020 0.000 0.845 22 Q CB 0.048 28.800 28.738 0.023 0.000 0.907 22 Q HN 0.361 nan 8.270 nan 0.000 0.439 23 L N -0.114 121.121 121.223 0.020 0.000 2.012 23 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 23 L C 2.335 179.211 176.870 0.011 0.000 1.073 23 L CA 1.075 55.926 54.840 0.019 0.000 0.748 23 L CB -0.669 41.403 42.059 0.022 0.000 0.891 23 L HN 0.130 nan 8.230 nan 0.000 0.431 24 V N -0.371 119.549 119.914 0.011 0.000 2.295 24 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 24 V C 2.522 178.621 176.094 0.008 0.000 1.049 24 V CA 1.881 64.186 62.300 0.008 0.000 1.024 24 V CB -0.367 31.462 31.823 0.009 0.000 0.648 24 V HN 0.391 nan 8.190 nan 0.000 0.447 25 M N -0.486 119.121 119.600 0.012 0.000 2.159 25 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 25 M C 2.355 178.662 176.300 0.012 0.000 1.063 25 M CA 2.028 57.336 55.300 0.013 0.000 1.110 25 M CB -0.551 32.058 32.600 0.016 0.000 1.374 25 M HN 0.431 nan 8.290 nan 0.000 0.411 26 A N 0.508 123.334 122.820 0.011 0.000 1.898 26 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 26 A C 1.956 179.541 177.584 0.002 0.000 1.181 26 A CA 1.800 53.842 52.037 0.009 0.000 0.620 26 A CB -1.023 17.983 19.000 0.012 0.000 0.819 26 A HN 0.559 nan 8.150 nan 0.000 0.442 27 N N -0.294 118.403 118.700 -0.006 0.000 2.069 27 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 27 N C 1.576 177.083 175.510 -0.006 0.000 1.031 27 N CA 1.635 54.675 53.050 -0.017 0.000 0.852 27 N CB -0.170 38.304 38.487 -0.022 0.000 1.018 27 N HN 0.482 nan 8.380 nan 0.000 0.423 28 E N 0.881 121.082 120.200 0.003 0.000 2.072 28 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 28 E C 2.094 178.706 176.600 0.019 0.000 0.985 28 E CA 0.424 56.830 56.400 0.009 0.000 0.801 28 E CB -0.386 29.321 29.700 0.012 0.000 0.750 28 E HN 0.326 nan 8.360 nan 0.000 0.452 29 L N 1.055 122.291 121.223 0.021 0.000 2.017 29 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 29 L C 2.267 179.164 176.870 0.044 0.000 1.073 29 L CA 2.269 57.129 54.840 0.034 0.000 0.745 29 L CB -0.938 41.138 42.059 0.029 0.000 0.894 29 L HN 0.123 nan 8.230 nan 0.000 0.432 30 G N -0.656 108.162 108.800 0.029 0.000 2.476 30 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 30 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 30 G C 1.683 176.601 174.900 0.030 0.000 1.164 30 G CA 1.093 46.210 45.100 0.029 0.000 0.768 30 G HN 0.421 nan 8.290 nan 0.000 0.560 31 K N 0.061 120.471 120.400 0.016 0.000 2.044 31 K HA -0.138 4.182 4.320 -0.001 0.000 0.210 31 K C 2.775 179.389 176.600 0.022 0.000 1.049 31 K CA 1.620 57.913 56.287 0.009 0.000 0.927 31 K CB -0.199 32.302 32.500 0.002 0.000 0.713 31 K HN 0.421 nan 8.250 nan 0.000 0.443 32 Q N 0.284 120.114 119.800 0.050 0.000 2.172 32 Q HA -0.055 4.285 4.340 -0.001 0.000 0.200 32 Q C 2.228 178.292 176.000 0.107 0.000 0.964 32 Q CA 0.841 56.707 55.803 0.105 0.000 0.855 32 Q CB -0.081 28.710 28.738 0.089 0.000 0.918 32 Q HN 0.357 nan 8.270 nan 0.000 0.444 33 I N 1.220 121.853 120.570 0.104 0.000 2.163 33 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 33 I C 2.486 178.634 176.117 0.051 0.000 1.085 33 I CA 1.263 62.680 61.300 0.195 0.000 1.347 33 I CB -0.388 37.765 38.000 0.256 0.000 1.044 33 I HN 0.136 nan 8.210 nan 0.000 0.408 34 A N 0.562 123.396 122.820 0.023 0.000 1.902 34 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 34 A C 2.425 179.941 177.584 -0.114 0.000 1.181 34 A CA 2.417 54.438 52.037 -0.026 0.000 0.623 34 A CB -1.257 17.735 19.000 -0.013 0.000 0.818 34 A HN 0.534 nan 8.150 nan 0.000 0.443 35 T N -3.426 111.055 114.554 -0.121 0.000 2.995 35 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 35 T C 1.331 175.778 174.700 -0.421 0.000 1.091 35 T CA 1.665 63.635 62.100 -0.216 0.000 1.128 35 T CB -0.561 68.192 68.868 -0.191 0.000 0.891 35 T HN 0.596 nan 8.240 nan 0.000 0.492 36 H N 0.978 119.710 119.070 -0.563 0.000 2.533 36 H HA 0.453 5.008 4.556 -0.001 0.000 0.271 36 H C 1.739 176.500 175.328 -0.945 0.000 1.000 36 H CA 0.021 55.512 56.048 -0.929 0.000 1.149 36 H CB -0.265 28.460 29.762 -1.729 0.000 1.375 36 H HN 0.565 nan 8.280 nan 0.000 0.582 37 G N -0.473 108.049 108.800 -0.464 0.000 2.147 37 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 37 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 37 G C -0.369 174.505 174.900 -0.044 0.000 1.005 37 G CA -0.052 44.915 45.100 -0.222 0.000 0.713 37 G HN 0.185 nan 8.290 nan 0.000 0.515 38 W N -0.398 120.928 121.300 0.043 0.000 2.516 38 W HA 0.750 5.410 4.660 -0.001 0.000 0.343 38 W C 0.560 177.086 176.519 0.013 0.000 1.094 38 W CA -2.242 55.117 57.345 0.023 0.000 1.250 38 W CB 0.451 29.922 29.460 0.018 0.000 1.308 38 W HN 0.005 nan 8.180 nan 0.000 0.588 39 I N 2.624 123.344 120.570 0.250 0.000 2.428 39 I HA 0.084 4.253 4.170 -0.001 0.000 0.289 39 I C 0.020 176.211 176.117 0.124 0.000 1.019 39 I CA -0.742 60.639 61.300 0.136 0.000 1.351 39 I CB 0.738 38.789 38.000 0.084 0.000 1.412 39 I HN 0.053 nan 8.210 nan 0.000 0.513 40 L N 7.731 129.009 121.223 0.093 0.000 2.265 40 L HA 0.432 4.772 4.340 -0.001 0.000 0.288 40 L C -0.938 175.957 176.870 0.042 0.000 1.058 40 L CA -0.246 54.636 54.840 0.070 0.000 0.809 40 L CB 1.012 43.108 42.059 0.062 0.000 1.179 40 L HN 0.449 nan 8.230 nan 0.000 0.429 41 L N 5.748 126.988 121.223 0.027 0.000 2.305 41 L HA 0.759 5.098 4.340 -0.001 0.000 0.284 41 L C -0.313 176.565 176.870 0.012 0.000 1.013 41 L CA 0.461 55.311 54.840 0.016 0.000 0.819 41 L CB 1.356 43.418 42.059 0.004 0.000 1.227 41 L HN 0.806 nan 8.230 nan 0.000 0.417 42 T N 2.296 116.860 114.554 0.017 0.000 2.731 42 T HA 0.646 4.995 4.350 -0.001 0.000 0.300 42 T C -0.452 174.261 174.700 0.022 0.000 1.283 42 T CA -0.105 62.005 62.100 0.018 0.000 1.005 42 T CB 1.051 69.932 68.868 0.023 0.000 1.420 42 T HN 0.879 nan 8.240 nan 0.000 0.503 43 G N -0.326 108.488 108.800 0.024 0.000 2.398 43 G HA2 0.441 4.400 3.960 -0.001 0.000 0.246 43 G HA3 0.441 4.400 3.960 -0.001 0.000 0.246 43 G C 0.977 175.898 174.900 0.035 0.000 1.289 43 G CA 0.216 45.331 45.100 0.025 0.000 0.869 43 G HN 0.936 nan 8.290 nan 0.000 0.543 44 G N 0.992 109.809 108.800 0.028 0.000 3.020 44 G HA2 0.062 4.022 3.960 -0.001 0.000 0.217 44 G HA3 0.062 4.022 3.960 -0.001 0.000 0.217 44 G C 1.516 176.431 174.900 0.026 0.000 1.144 44 G CA -0.130 44.990 45.100 0.034 0.000 0.760 44 G HN 0.465 nan 8.290 nan 0.000 0.548 45 R N 0.108 120.617 120.500 0.014 0.000 2.316 45 R HA 0.199 4.538 4.340 -0.001 0.000 0.201 45 R C 0.750 177.041 176.300 -0.016 0.000 0.888 45 R CA -0.005 56.092 56.100 -0.006 0.000 1.041 45 R CB 0.061 30.357 30.300 -0.007 0.000 1.115 45 R HN 0.232 nan 8.270 nan 0.000 0.559 46 S N 1.154 116.859 115.700 0.007 0.000 2.499 46 S HA 0.226 4.695 4.470 -0.001 0.000 0.275 46 S C 0.918 175.534 174.600 0.028 0.000 1.257 46 S CA -0.326 57.881 58.200 0.011 0.000 1.050 46 S CB 0.418 63.631 63.200 0.022 0.000 0.937 46 S HN 0.189 nan 8.310 nan 0.000 0.490 47 L N 5.004 126.227 121.223 0.000 0.000 2.685 47 L HA 0.326 4.665 4.340 -0.001 0.000 0.233 47 L C 1.518 178.432 176.870 0.074 0.000 1.173 47 L CA -0.236 54.606 54.840 0.004 0.000 0.961 47 L CB -0.511 41.490 42.059 -0.095 0.000 1.217 47 L HN 0.815 nan 8.230 nan 0.000 0.478 48 G N -0.444 108.398 108.800 0.070 0.000 3.411 48 G HA2 0.121 4.081 3.960 -0.001 0.000 0.186 48 G HA3 0.121 4.081 3.960 -0.001 0.000 0.186 48 G C 1.169 176.116 174.900 0.078 0.000 1.766 48 G CA 0.027 45.168 45.100 0.068 0.000 0.971 48 G HN -0.166 nan 8.290 nan 0.000 0.590 49 V N 1.010 120.955 119.914 0.052 0.000 2.277 49 V HA -0.321 3.798 4.120 -0.001 0.000 0.253 49 V C 3.024 179.145 176.094 0.045 0.000 1.067 49 V CA 2.648 64.972 62.300 0.040 0.000 1.047 49 V CB -0.590 31.250 31.823 0.029 0.000 0.649 49 V HN 0.463 nan 8.190 nan 0.000 0.447 50 M N -1.289 118.345 119.600 0.058 0.000 2.132 50 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 50 M C 2.279 178.631 176.300 0.087 0.000 1.065 50 M CA 2.097 57.433 55.300 0.059 0.000 1.122 50 M CB -0.680 31.953 32.600 0.054 0.000 1.365 50 M HN 0.468 nan 8.290 nan 0.000 0.411 51 H N 0.756 119.832 119.070 0.010 0.000 2.389 51 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 51 H C 1.916 177.251 175.328 0.011 0.000 1.081 51 H CA 1.590 57.644 56.048 0.010 0.000 1.345 51 H CB 0.142 29.909 29.762 0.009 0.000 1.393 51 H HN 0.168 nan 8.280 nan 0.000 0.520 52 E N 0.227 120.394 120.200 -0.054 0.000 2.072 52 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 52 E C 2.379 178.925 176.600 -0.089 0.000 0.985 52 E CA 0.955 57.290 56.400 -0.110 0.000 0.801 52 E CB -0.606 29.079 29.700 -0.025 0.000 0.750 52 E HN 0.573 nan 8.360 nan 0.000 0.452 53 A N 0.814 123.611 122.820 -0.038 0.000 1.858 53 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 53 A C 2.317 179.884 177.584 -0.029 0.000 1.190 53 A CA 2.015 54.041 52.037 -0.017 0.000 0.617 53 A CB -0.582 18.422 19.000 0.007 0.000 0.827 53 A HN 0.257 nan 8.150 nan 0.000 0.443 54 M N -0.464 119.116 119.600 -0.034 0.000 2.108 54 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 54 M C 2.002 178.257 176.300 -0.075 0.000 1.066 54 M CA 1.796 57.077 55.300 -0.032 0.000 1.107 54 M CB -0.179 32.421 32.600 -0.000 0.000 1.356 54 M HN 0.334 nan 8.290 nan 0.000 0.406 55 K N -0.775 119.522 120.400 -0.171 0.000 2.097 55 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 55 K C 1.933 178.477 176.600 -0.094 0.000 1.049 55 K CA 1.318 57.498 56.287 -0.178 0.000 0.933 55 K CB -0.528 31.794 32.500 -0.296 0.000 0.717 55 K HN 0.568 nan 8.250 nan 0.000 0.442 56 G N 1.151 109.906 108.800 -0.076 0.000 2.414 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 56 G C 1.631 176.517 174.900 -0.023 0.000 1.188 56 G CA 0.977 46.053 45.100 -0.040 0.000 0.783 56 G HN 0.349 nan 8.290 nan 0.000 0.537 57 A N 0.776 123.589 122.820 -0.013 0.000 1.892 57 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 57 A C 2.259 179.839 177.584 -0.007 0.000 1.188 57 A CA 2.548 54.586 52.037 0.002 0.000 0.631 57 A CB -0.455 18.556 19.000 0.018 0.000 0.822 57 A HN 0.339 nan 8.150 nan 0.000 0.447 58 K N 0.002 120.394 120.400 -0.013 0.000 2.057 58 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 58 K C 1.896 178.486 176.600 -0.017 0.000 1.049 58 K CA 1.959 58.238 56.287 -0.013 0.000 0.931 58 K CB -0.309 32.182 32.500 -0.016 0.000 0.714 58 K HN 0.669 nan 8.250 nan 0.000 0.440 59 E N -0.776 119.411 120.200 -0.023 0.000 2.110 59 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 59 E C 1.390 177.977 176.600 -0.021 0.000 0.988 59 E CA 1.040 57.428 56.400 -0.021 0.000 0.804 59 E CB -0.101 29.584 29.700 -0.024 0.000 0.745 59 E HN 0.363 nan 8.360 nan 0.000 0.458 60 A N 0.301 123.108 122.820 -0.022 0.000 2.252 60 A HA 0.248 4.568 4.320 -0.001 0.000 0.207 60 A C 1.583 179.149 177.584 -0.030 0.000 1.194 60 A CA 0.709 52.730 52.037 -0.028 0.000 0.809 60 A CB -0.538 18.444 19.000 -0.030 0.000 0.814 60 A HN 0.323 nan 8.150 nan 0.000 0.482 61 G N -1.561 107.225 108.800 -0.022 0.000 2.153 61 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.252 61 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.252 61 G C 0.688 175.579 174.900 -0.015 0.000 0.994 61 G CA 0.372 45.460 45.100 -0.019 0.000 0.698 61 G HN 1.382 nan 8.290 nan 0.000 0.521 62 G N -0.917 107.877 108.800 -0.010 0.000 2.539 62 G HA2 0.539 4.499 3.960 -0.001 0.000 0.258 62 G HA3 0.539 4.499 3.960 -0.001 0.000 0.258 62 G C 0.119 175.027 174.900 0.013 0.000 1.202 62 G CA 0.550 45.652 45.100 0.003 0.000 0.851 62 G HN 0.493 nan 8.290 nan 0.000 0.556 63 T N 0.703 115.271 114.554 0.025 0.000 2.806 63 T HA 0.545 4.895 4.350 -0.001 0.000 0.290 63 T C 0.501 175.222 174.700 0.035 0.000 0.966 63 T CA -0.102 62.015 62.100 0.027 0.000 1.060 63 T CB 1.036 69.922 68.868 0.031 0.000 0.927 63 T HN 0.798 nan 8.240 nan 0.000 0.485 64 T N 1.004 115.575 114.554 0.028 0.000 2.841 64 T HA 0.744 5.094 4.350 -0.001 0.000 0.283 64 T C -0.481 174.235 174.700 0.027 0.000 1.000 64 T CA -0.867 61.251 62.100 0.030 0.000 0.977 64 T CB 0.696 69.580 68.868 0.026 0.000 0.979 64 T HN 0.425 nan 8.240 nan 0.000 0.446 65 I N 2.215 122.801 120.570 0.027 0.000 2.362 65 I HA 0.575 4.745 4.170 -0.001 0.000 0.289 65 I C 0.678 176.809 176.117 0.023 0.000 0.994 65 I CA -0.893 60.420 61.300 0.023 0.000 1.158 65 I CB 1.757 39.768 38.000 0.019 0.000 1.315 65 I HN 0.949 nan 8.210 nan 0.000 0.451 66 G N 5.877 114.691 108.800 0.023 0.000 2.370 66 G HA2 0.564 4.523 3.960 -0.001 0.000 0.317 66 G HA3 0.564 4.523 3.960 -0.001 0.000 0.317 66 G C -0.667 174.244 174.900 0.019 0.000 1.162 66 G CA -0.368 44.747 45.100 0.025 0.000 0.922 66 G HN 0.335 nan 8.290 nan 0.000 0.454 67 V N 3.479 123.402 119.914 0.016 0.000 2.465 67 V HA 0.571 4.691 4.120 -0.001 0.000 0.279 67 V C 0.188 176.290 176.094 0.012 0.000 1.045 67 V CA -0.336 61.971 62.300 0.012 0.000 0.938 67 V CB 0.673 32.502 31.823 0.009 0.000 0.986 67 V HN 0.676 nan 8.190 nan 0.000 0.467 68 L N 3.321 124.550 121.223 0.010 0.000 2.422 68 L HA 0.620 4.959 4.340 -0.001 0.000 0.264 68 L C -2.393 174.480 176.870 0.006 0.000 0.984 68 L CA -1.891 52.954 54.840 0.008 0.000 0.819 68 L CB 1.733 43.797 42.059 0.008 0.000 1.330 68 L HN 0.207 nan 8.230 nan 0.000 0.410 69 P HA 0.065 nan 4.420 nan 0.000 0.220 69 P C 0.480 177.782 177.300 0.003 0.000 1.148 69 P CA 0.919 64.021 63.100 0.004 0.000 0.803 69 P CB 0.282 31.984 31.700 0.003 0.000 0.782 70 G N -1.907 106.895 108.800 0.003 0.000 2.428 70 G HA2 0.422 4.381 3.960 -0.001 0.000 0.304 70 G HA3 0.422 4.381 3.960 -0.001 0.000 0.304 70 G C -3.301 171.600 174.900 0.001 0.000 1.303 70 G CA -0.696 44.406 45.100 0.002 0.000 0.825 70 G HN -0.268 nan 8.290 nan 0.000 0.484 71 P HA 0.596 nan 4.420 nan 0.000 0.285 71 P C -0.090 177.209 177.300 -0.001 0.000 1.269 71 P CA 0.509 63.609 63.100 0.000 0.000 0.844 71 P CB 2.040 33.741 31.700 0.001 0.000 1.094 72 D N -1.590 118.808 120.400 -0.002 0.000 2.480 72 D HA 0.374 5.013 4.640 -0.001 0.000 0.243 72 D C 0.965 177.262 176.300 -0.005 0.000 1.120 72 D CA 1.108 55.106 54.000 -0.003 0.000 0.835 72 D CB -0.318 40.481 40.800 -0.002 0.000 1.204 72 D HN 0.876 nan 8.370 nan 0.000 0.513 77 S N 1.840 117.558 115.700 0.029 0.000 2.546 77 S HA 0.021 4.490 4.470 -0.001 0.000 0.290 77 S C 0.816 175.449 174.600 0.055 0.000 1.290 77 S CA 0.294 58.531 58.200 0.062 0.000 1.069 77 S CB 0.271 63.552 63.200 0.134 0.000 0.846 77 S HN 0.696 nan 8.310 nan 0.000 0.495 78 D N 3.993 124.423 120.400 0.050 0.000 2.228 78 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 78 D C 1.959 178.281 176.300 0.037 0.000 0.988 78 D CA 1.588 55.611 54.000 0.037 0.000 0.864 78 D CB -0.359 40.461 40.800 0.033 0.000 0.928 78 D HN 0.646 nan 8.370 nan 0.000 0.469 79 A N 0.102 122.954 122.820 0.053 0.000 2.067 79 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 79 A C 1.142 178.747 177.584 0.035 0.000 1.158 79 A CA 0.364 52.423 52.037 0.037 0.000 0.661 79 A CB -0.017 19.003 19.000 0.033 0.000 0.801 79 A HN 0.095 nan 8.150 nan 0.000 0.452 80 V N 1.503 121.444 119.914 0.044 0.000 2.455 80 V HA 0.099 4.218 4.120 -0.001 0.000 0.273 80 V C 0.381 176.491 176.094 0.026 0.000 1.045 80 V CA -0.156 62.166 62.300 0.036 0.000 0.976 80 V CB 1.122 32.968 31.823 0.038 0.000 0.993 80 V HN 0.418 nan 8.190 nan 0.000 0.475 81 D N 3.247 123.661 120.400 0.023 0.000 2.290 81 D HA 0.138 4.777 4.640 -0.001 0.000 0.224 81 D C 0.558 176.868 176.300 0.017 0.000 0.967 81 D CA 1.039 55.050 54.000 0.018 0.000 0.893 81 D CB 0.427 41.237 40.800 0.017 0.000 1.037 81 D HN 0.321 nan 8.370 nan 0.000 0.477 82 I N 3.238 123.819 120.570 0.018 0.000 2.388 82 I HA 0.252 4.421 4.170 -0.001 0.000 0.281 82 I C -2.564 173.563 176.117 0.016 0.000 1.046 82 I CA -2.082 59.227 61.300 0.016 0.000 1.187 82 I CB 0.912 38.921 38.000 0.015 0.000 1.351 82 I HN -0.318 nan 8.210 nan 0.000 0.472 83 P HA 0.329 nan 4.420 nan 0.000 0.287 83 P C -0.487 176.820 177.300 0.011 0.000 1.294 83 P CA -0.270 62.839 63.100 0.014 0.000 0.776 83 P CB 0.967 32.675 31.700 0.014 0.000 0.889 84 I N 4.656 125.232 120.570 0.011 0.000 2.354 84 I HA 0.206 4.376 4.170 -0.001 0.000 0.286 84 I C -0.069 176.052 176.117 0.008 0.000 1.007 84 I CA -0.793 60.512 61.300 0.008 0.000 1.167 84 I CB 1.519 39.524 38.000 0.008 0.000 1.320 84 I HN 0.026 nan 8.210 nan 0.000 0.458 85 V N 6.360 126.278 119.914 0.006 0.000 2.383 85 V HA 0.223 4.342 4.120 -0.001 0.000 0.275 85 V C 1.332 177.429 176.094 0.005 0.000 1.036 85 V CA -0.224 62.079 62.300 0.005 0.000 0.889 85 V CB 1.258 33.084 31.823 0.005 0.000 0.985 85 V HN 0.883 nan 8.190 nan 0.000 0.459 86 T N 0.082 114.638 114.554 0.004 0.000 3.039 86 T HA 0.214 4.563 4.350 -0.001 0.000 0.250 86 T C 1.588 176.290 174.700 0.003 0.000 1.052 86 T CA 0.822 62.925 62.100 0.004 0.000 1.125 86 T CB 0.222 69.092 68.868 0.004 0.000 0.908 86 T HN 1.478 nan 8.240 nan 0.000 0.473 87 G N 1.706 110.508 108.800 0.003 0.000 2.175 87 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.265 87 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.265 87 G C 0.137 175.039 174.900 0.003 0.000 0.979 87 G CA 0.673 45.774 45.100 0.003 0.000 0.663 87 G HN 0.637 nan 8.290 nan 0.000 0.533 88 L N -0.421 120.804 121.223 0.003 0.000 2.540 88 L HA 0.625 4.964 4.340 -0.001 0.000 0.215 88 L C 1.738 178.611 176.870 0.004 0.000 1.204 88 L CA -0.137 54.705 54.840 0.004 0.000 0.841 88 L CB -0.086 41.976 42.059 0.004 0.000 1.420 88 L HN 0.226 nan 8.230 nan 0.000 0.519 89 G N -1.235 107.568 108.800 0.004 0.000 2.671 89 G HA2 0.361 4.321 3.960 -0.001 0.000 0.275 89 G HA3 0.361 4.321 3.960 -0.001 0.000 0.275 89 G C 0.056 174.959 174.900 0.005 0.000 1.368 89 G CA -0.025 45.078 45.100 0.004 0.000 1.044 89 G HN 0.605 nan 8.290 nan 0.000 0.543 90 S N -0.976 114.727 115.700 0.005 0.000 2.575 90 S HA 0.386 4.855 4.470 -0.001 0.000 0.237 90 S C 1.751 176.355 174.600 0.007 0.000 0.975 90 S CA 0.538 58.742 58.200 0.006 0.000 0.960 90 S CB 0.844 64.047 63.200 0.005 0.000 0.822 90 S HN 0.860 nan 8.310 nan 0.000 0.472 91 A N 1.956 124.780 122.820 0.007 0.000 1.978 91 A HA -0.023 4.297 4.320 -0.001 0.000 0.220 91 A C 1.317 178.909 177.584 0.012 0.000 1.170 91 A CA 1.069 53.112 52.037 0.009 0.000 0.636 91 A CB -0.170 18.835 19.000 0.009 0.000 0.810 91 A HN 0.532 nan 8.150 nan 0.000 0.448 92 R N 0.250 120.756 120.500 0.011 0.000 2.515 92 R HA 0.254 4.593 4.340 -0.001 0.000 0.291 92 R C -1.885 174.421 176.300 0.010 0.000 1.046 92 R CA -0.639 55.469 56.100 0.013 0.000 0.914 92 R CB 0.834 31.142 30.300 0.013 0.000 1.191 92 R HN 0.115 nan 8.270 nan 0.000 0.435 93 D N 2.800 123.207 120.400 0.013 0.000 2.552 93 D HA -0.114 4.526 4.640 -0.001 0.000 0.274 93 D C -0.171 176.134 176.300 0.008 0.000 1.406 93 D CA 0.670 54.677 54.000 0.011 0.000 1.311 93 D CB 0.065 40.872 40.800 0.012 0.000 1.146 93 D HN 0.225 nan 8.370 nan 0.000 0.541 94 N N 3.180 121.885 118.700 0.007 0.000 2.605 94 N HA 0.046 4.785 4.740 -0.001 0.000 0.258 94 N C -0.068 175.445 175.510 0.005 0.000 1.156 94 N CA -0.349 52.704 53.050 0.005 0.000 1.008 94 N CB 0.053 38.543 38.487 0.005 0.000 1.354 94 N HN 0.521 nan 8.380 nan 0.000 0.509 95 I N 0.506 121.079 120.570 0.004 0.000 3.211 95 I HA 0.228 4.397 4.170 -0.001 0.000 0.297 95 I C 0.246 176.361 176.117 -0.004 0.000 1.095 95 I CA -0.313 60.988 61.300 0.001 0.000 1.239 95 I CB 0.735 38.736 38.000 0.001 0.000 1.455 95 I HN 0.147 nan 8.210 nan 0.000 0.630 96 N N 2.549 121.245 118.700 -0.007 0.000 2.451 96 N HA 0.283 5.022 4.740 -0.001 0.000 0.271 96 N C 0.721 176.222 175.510 -0.015 0.000 1.410 96 N CA 0.260 53.305 53.050 -0.008 0.000 0.884 96 N CB 0.948 39.432 38.487 -0.005 0.000 1.332 96 N HN 0.782 nan 8.380 nan 0.000 0.498 97 A N 0.189 122.996 122.820 -0.022 0.000 2.285 97 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 97 A C 1.854 179.418 177.584 -0.034 0.000 1.188 97 A CA 0.559 52.576 52.037 -0.032 0.000 0.707 97 A CB -0.536 18.439 19.000 -0.042 0.000 0.771 97 A HN 0.406 nan 8.150 nan 0.000 0.488 98 L N -0.750 120.458 121.223 -0.024 0.000 2.456 98 L HA -0.110 4.229 4.340 -0.001 0.000 0.224 98 L C 2.272 179.127 176.870 -0.026 0.000 1.148 98 L CA 1.011 55.837 54.840 -0.025 0.000 0.825 98 L CB -0.303 41.745 42.059 -0.017 0.000 0.937 98 L HN 0.334 nan 8.230 nan 0.000 0.450 99 S N -0.759 114.927 115.700 -0.023 0.000 2.461 99 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 99 S C 1.085 175.665 174.600 -0.033 0.000 1.005 99 S CA 0.491 58.678 58.200 -0.022 0.000 0.942 99 S CB -0.107 63.084 63.200 -0.014 0.000 0.776 99 S HN 0.572 nan 8.310 nan 0.000 0.514 100 S N 1.323 116.997 115.700 -0.043 0.000 2.616 100 S HA 0.373 4.843 4.470 -0.001 0.000 0.277 100 S C 0.429 174.978 174.600 -0.084 0.000 1.234 100 S CA -0.791 57.372 58.200 -0.063 0.000 1.028 100 S CB 0.933 64.094 63.200 -0.065 0.000 0.988 100 S HN 0.185 nan 8.310 nan 0.000 0.522 101 N N 0.245 118.874 118.700 -0.117 0.000 2.207 101 N HA 0.121 4.860 4.740 -0.001 0.000 0.182 101 N C -0.322 175.091 175.510 -0.162 0.000 1.020 101 N CA 0.878 53.842 53.050 -0.143 0.000 0.858 101 N CB 0.015 38.388 38.487 -0.191 0.000 0.991 101 N HN 0.473 nan 8.380 nan 0.000 0.427 102 V N 0.579 120.378 119.914 -0.191 0.000 2.925 102 V HA 0.441 4.560 4.120 -0.001 0.000 0.311 102 V C -1.192 174.814 176.094 -0.147 0.000 1.104 102 V CA -1.075 61.112 62.300 -0.187 0.000 0.954 102 V CB 2.392 34.057 31.823 -0.263 0.000 1.022 102 V HN -0.049 nan 8.190 nan 0.000 0.427 103 L N 3.840 124.990 121.223 -0.121 0.000 2.341 103 L HA 0.828 5.168 4.340 -0.001 0.000 0.278 103 L C -0.806 176.007 176.870 -0.095 0.000 1.005 103 L CA -0.128 54.654 54.840 -0.097 0.000 0.818 103 L CB 1.889 43.896 42.059 -0.086 0.000 1.259 103 L HN 0.474 nan 8.230 nan 0.000 0.418 104 V N 4.795 124.664 119.914 -0.076 0.000 2.409 104 V HA 0.784 4.903 4.120 -0.001 0.000 0.291 104 V C 0.186 176.251 176.094 -0.049 0.000 1.020 104 V CA -0.502 61.762 62.300 -0.060 0.000 0.848 104 V CB 1.194 32.991 31.823 -0.043 0.000 0.990 104 V HN 0.961 nan 8.190 nan 0.000 0.430 105 A N 5.014 127.801 122.820 -0.056 0.000 2.260 105 A HA 0.767 5.086 4.320 -0.001 0.000 0.308 105 A C -0.485 177.089 177.584 -0.017 0.000 1.254 105 A CA -0.433 51.576 52.037 -0.047 0.000 0.874 105 A CB 0.874 19.823 19.000 -0.085 0.000 1.153 105 A HN 0.705 nan 8.150 nan 0.000 0.527 106 V N 3.188 123.101 119.914 -0.002 0.000 2.347 106 V HA 0.692 4.811 4.120 -0.001 0.000 0.280 106 V C 0.924 177.030 176.094 0.020 0.000 1.021 106 V CA 0.665 62.972 62.300 0.011 0.000 0.847 106 V CB 0.043 31.874 31.823 0.013 0.000 0.990 106 V HN 1.949 nan 8.190 nan 0.000 0.444 107 G N 4.582 113.399 108.800 0.029 0.000 2.741 107 G HA2 0.059 4.019 3.960 -0.001 0.000 0.222 107 G HA3 0.059 4.019 3.960 -0.001 0.000 0.222 107 G C -0.994 173.935 174.900 0.048 0.000 1.364 107 G CA 0.280 45.403 45.100 0.038 0.000 0.866 107 G HN 1.238 nan 8.290 nan 0.000 0.555 108 M N -0.636 118.997 119.600 0.055 0.000 2.562 108 M HA 0.756 5.235 4.480 -0.001 0.000 0.281 108 M C -0.051 176.287 176.300 0.065 0.000 1.195 108 M CA 0.944 56.290 55.300 0.078 0.000 0.888 108 M CB 1.538 34.209 32.600 0.119 0.000 1.731 108 M HN 2.718 nan 8.290 nan 0.000 0.493 109 G N 2.266 111.111 108.800 0.074 0.000 2.342 109 G HA2 0.475 4.435 3.960 -0.001 0.000 0.297 109 G HA3 0.475 4.435 3.960 -0.001 0.000 0.297 109 G C -3.109 171.828 174.900 0.062 0.000 1.313 109 G CA -0.546 44.586 45.100 0.053 0.000 0.830 109 G HN 0.462 nan 8.290 nan 0.000 0.506 110 P HA -0.001 nan 4.420 nan 0.000 0.215 110 P C 2.071 179.405 177.300 0.057 0.000 1.157 110 P CA 2.036 65.164 63.100 0.046 0.000 0.868 110 P CB -0.023 31.692 31.700 0.025 0.000 0.788 111 G N -0.938 107.887 108.800 0.042 0.000 2.418 111 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 111 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 111 G C 1.483 176.407 174.900 0.041 0.000 1.158 111 G CA 1.550 46.672 45.100 0.037 0.000 0.771 111 G HN 0.196 nan 8.290 nan 0.000 0.545 112 T N 1.640 116.221 114.554 0.044 0.000 2.737 112 T HA 0.055 4.404 4.350 -0.001 0.000 0.265 112 T C 2.828 177.559 174.700 0.052 0.000 1.038 112 T CA 1.432 63.552 62.100 0.032 0.000 1.144 112 T CB -0.385 68.504 68.868 0.034 0.000 0.866 112 T HN 0.364 nan 8.240 nan 0.000 0.434 113 A N 1.436 124.339 122.820 0.139 0.000 1.940 113 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 113 A C 2.605 180.335 177.584 0.244 0.000 1.176 113 A CA 1.850 54.072 52.037 0.308 0.000 0.631 113 A CB -1.012 18.186 19.000 0.330 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.446 114 A N -0.412 122.491 122.820 0.138 0.000 1.898 114 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 114 A C 1.922 179.544 177.584 0.065 0.000 1.181 114 A CA 1.792 53.892 52.037 0.106 0.000 0.620 114 A CB -0.414 18.628 19.000 0.069 0.000 0.819 114 A HN 0.536 nan 8.150 nan 0.000 0.442 115 E N -0.560 119.656 120.200 0.027 0.000 2.107 115 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 115 E C 1.957 178.525 176.600 -0.054 0.000 0.982 115 E CA 1.006 57.400 56.400 -0.010 0.000 0.809 115 E CB -0.169 29.521 29.700 -0.016 0.000 0.756 115 E HN 0.329 nan 8.360 nan 0.000 0.459 116 V N 1.013 120.856 119.914 -0.118 0.000 2.295 116 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 116 V C 2.242 178.239 176.094 -0.162 0.000 1.049 116 V CA 1.899 64.033 62.300 -0.277 0.000 1.024 116 V CB -0.771 30.623 31.823 -0.714 0.000 0.648 116 V HN 0.363 nan 8.190 nan 0.000 0.447 117 A N -0.310 122.528 122.820 0.029 0.000 1.933 117 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 117 A C 2.205 179.827 177.584 0.063 0.000 1.175 117 A CA 1.721 53.849 52.037 0.152 0.000 0.628 117 A CB -0.524 18.643 19.000 0.278 0.000 0.814 117 A HN 0.514 nan 8.150 nan 0.000 0.444 118 L N -0.863 120.383 121.223 0.038 0.000 2.093 118 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 118 L C 3.086 179.954 176.870 -0.004 0.000 1.085 118 L CA 0.930 55.781 54.840 0.018 0.000 0.755 118 L CB -0.584 41.484 42.059 0.015 0.000 0.904 118 L HN 0.438 nan 8.230 nan 0.000 0.435 119 A N 0.341 123.146 122.820 -0.025 0.000 1.877 119 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 119 A C 2.261 179.827 177.584 -0.029 0.000 1.186 119 A CA 1.477 53.492 52.037 -0.037 0.000 0.620 119 A CB -0.692 18.270 19.000 -0.063 0.000 0.822 119 A HN 0.353 nan 8.150 nan 0.000 0.443 120 L N -0.737 120.470 121.223 -0.027 0.000 2.046 120 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 120 L C 2.642 179.509 176.870 -0.005 0.000 1.077 120 L CA 1.873 56.704 54.840 -0.015 0.000 0.747 120 L CB -0.467 41.591 42.059 -0.002 0.000 0.896 120 L HN 0.481 nan 8.230 nan 0.000 0.432 121 K N 0.747 121.150 120.400 0.004 0.000 2.152 121 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 121 K C 1.621 178.220 176.600 -0.001 0.000 1.048 121 K CA 1.411 57.702 56.287 0.006 0.000 0.933 121 K CB -0.019 32.490 32.500 0.016 0.000 0.721 121 K HN 0.288 nan 8.250 nan 0.000 0.447 122 A N 0.887 123.703 122.820 -0.006 0.000 2.370 122 A HA 0.097 4.416 4.320 -0.001 0.000 0.238 122 A C -0.341 177.235 177.584 -0.013 0.000 1.289 122 A CA -0.049 51.982 52.037 -0.010 0.000 0.885 122 A CB 0.039 19.031 19.000 -0.013 0.000 0.961 122 A HN 0.285 nan 8.150 nan 0.000 0.499 123 K N -0.155 120.238 120.400 -0.012 0.000 3.071 123 K HA -0.157 4.162 4.320 -0.001 0.000 0.265 123 K C -0.678 175.912 176.600 -0.017 0.000 1.060 123 K CA 1.112 57.391 56.287 -0.012 0.000 0.767 123 K CB -1.925 30.569 32.500 -0.011 0.000 1.241 123 K HN 0.723 nan 8.250 nan 0.000 0.486 124 K N 0.964 121.350 120.400 -0.022 0.000 2.164 124 K HA 0.356 4.675 4.320 -0.001 0.000 0.258 124 K C -2.237 174.347 176.600 -0.026 0.000 0.951 124 K CA -1.983 54.284 56.287 -0.032 0.000 0.844 124 K CB 1.767 34.241 32.500 -0.044 0.000 1.099 124 K HN -0.118 nan 8.250 nan 0.000 0.435 125 P HA 0.039 nan 4.420 nan 0.000 0.275 125 P C -0.663 176.617 177.300 -0.034 0.000 1.227 125 P CA -0.382 62.722 63.100 0.006 0.000 0.781 125 P CB 0.909 32.594 31.700 -0.025 0.000 0.906 126 V N 0.941 120.860 119.914 0.009 0.000 2.709 126 V HA 0.574 4.693 4.120 -0.001 0.000 0.308 126 V C -0.680 175.421 176.094 0.013 0.000 1.062 126 V CA -0.967 61.307 62.300 -0.044 0.000 0.901 126 V CB 2.039 33.792 31.823 -0.116 0.000 1.003 126 V HN 0.212 nan 8.190 nan 0.000 0.425 127 V N 5.872 125.764 119.914 -0.037 0.000 2.398 127 V HA 0.507 4.626 4.120 -0.001 0.000 0.286 127 V C -0.099 175.984 176.094 -0.017 0.000 1.026 127 V CA -0.449 61.846 62.300 -0.008 0.000 0.868 127 V CB 1.437 33.227 31.823 -0.055 0.000 0.982 127 V HN 0.827 nan 8.190 nan 0.000 0.443 128 L N 6.065 127.296 121.223 0.014 0.000 2.280 128 L HA 0.571 4.910 4.340 -0.001 0.000 0.287 128 L C -0.803 176.085 176.870 0.030 0.000 1.023 128 L CA -0.516 54.332 54.840 0.014 0.000 0.819 128 L CB 1.524 43.610 42.059 0.045 0.000 1.212 128 L HN 0.437 nan 8.230 nan 0.000 0.420 129 L N 3.488 124.724 121.223 0.022 0.000 2.349 129 L HA 0.682 5.022 4.340 -0.001 0.000 0.278 129 L C 0.734 177.622 176.870 0.031 0.000 0.996 129 L CA 0.210 55.066 54.840 0.026 0.000 0.825 129 L CB 1.543 43.612 42.059 0.017 0.000 1.243 129 L HN 0.731 nan 8.230 nan 0.000 0.412 130 G N 2.317 111.138 108.800 0.036 0.000 2.203 130 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.263 130 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.263 130 G C 0.339 175.267 174.900 0.046 0.000 1.012 130 G CA 0.715 45.837 45.100 0.036 0.000 0.749 130 G HN 1.096 nan 8.290 nan 0.000 0.512 131 T N -2.019 112.571 114.554 0.060 0.000 2.913 131 T HA 0.629 4.979 4.350 -0.001 0.000 0.287 131 T C 0.492 175.239 174.700 0.078 0.000 1.008 131 T CA -0.430 61.720 62.100 0.083 0.000 1.067 131 T CB 1.758 70.699 68.868 0.123 0.000 0.996 131 T HN 0.299 nan 8.240 nan 0.000 0.513 132 Q N 1.807 121.652 119.800 0.076 0.000 2.407 132 Q HA 0.194 4.533 4.340 -0.001 0.000 0.214 132 Q C -1.617 174.422 176.000 0.065 0.000 1.043 132 Q CA -1.882 53.955 55.803 0.057 0.000 0.983 132 Q CB 0.088 28.851 28.738 0.042 0.000 1.211 132 Q HN 0.472 nan 8.270 nan 0.000 0.564 133 P HA -0.216 nan 4.420 nan 0.000 0.217 133 P C 0.646 177.976 177.300 0.050 0.000 1.151 133 P CA 1.661 64.788 63.100 0.046 0.000 0.849 133 P CB 0.223 31.942 31.700 0.030 0.000 0.787 134 E N -0.556 119.666 120.200 0.037 0.000 2.072 134 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 134 E C 2.128 178.754 176.600 0.044 0.000 0.985 134 E CA 1.072 57.485 56.400 0.021 0.000 0.801 134 E CB -0.710 28.976 29.700 -0.023 0.000 0.750 134 E HN 0.162 nan 8.360 nan 0.000 0.452 135 A N 2.125 124.994 122.820 0.080 0.000 1.873 135 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 135 A C 2.044 179.799 177.584 0.284 0.000 1.193 135 A CA 1.902 54.053 52.037 0.190 0.000 0.629 135 A CB -0.589 18.594 19.000 0.305 0.000 0.826 135 A HN 0.204 nan 8.150 nan 0.000 0.447 136 E N -0.233 120.098 120.200 0.219 0.000 2.038 136 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 136 E C 2.153 178.833 176.600 0.133 0.000 1.000 136 E CA 1.562 58.077 56.400 0.191 0.000 0.803 136 E CB -0.210 29.561 29.700 0.118 0.000 0.750 136 E HN 0.599 nan 8.360 nan 0.000 0.448 137 K N 0.206 120.660 120.400 0.090 0.000 2.057 137 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 137 K C 2.079 178.707 176.600 0.046 0.000 1.049 137 K CA 1.335 57.656 56.287 0.056 0.000 0.931 137 K CB -0.292 32.236 32.500 0.047 0.000 0.714 137 K HN 0.070 nan 8.250 nan 0.000 0.440 138 F N 1.034 120.908 119.950 -0.127 0.000 2.075 138 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 138 F C 1.760 177.411 175.800 -0.247 0.000 1.113 138 F CA 1.396 59.248 58.000 -0.247 0.000 1.218 138 F CB -0.323 38.418 39.000 -0.432 0.000 0.984 138 F HN -0.137 nan 8.300 nan 0.000 0.472 139 F N 0.736 120.579 119.950 -0.178 0.000 2.146 139 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 139 F C 2.611 178.271 175.800 -0.233 0.000 1.096 139 F CA 1.767 59.593 58.000 -0.290 0.000 1.275 139 F CB -1.591 37.373 39.000 -0.061 0.000 1.008 139 F HN -0.119 nan 8.300 nan 0.000 0.480 140 T N -0.454 114.123 114.554 0.039 0.000 2.721 140 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 140 T C 2.276 176.925 174.700 -0.086 0.000 1.038 140 T CA 1.875 63.961 62.100 -0.023 0.000 1.145 140 T CB -0.668 68.197 68.868 -0.006 0.000 0.858 140 T HN 0.430 nan 8.240 nan 0.000 0.459 141 S N 1.256 116.867 115.700 -0.150 0.000 2.423 141 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 141 S C 2.047 176.527 174.600 -0.201 0.000 1.014 141 S CA 0.652 58.755 58.200 -0.161 0.000 0.965 141 S CB -0.626 62.489 63.200 -0.142 0.000 0.785 141 S HN 0.504 nan 8.310 nan 0.000 0.495 142 L N 0.392 121.436 121.223 -0.298 0.000 2.179 142 L HA 0.238 4.577 4.340 -0.001 0.000 0.208 142 L C 0.394 177.200 176.870 -0.107 0.000 1.096 142 L CA 0.827 55.535 54.840 -0.220 0.000 0.779 142 L CB -0.161 41.747 42.059 -0.252 0.000 0.922 142 L HN 0.330 nan 8.230 nan 0.000 0.443 143 D N -1.432 118.919 120.400 -0.082 0.000 2.349 143 D HA 0.195 4.834 4.640 -0.001 0.000 0.224 143 D C 0.404 176.671 176.300 -0.056 0.000 1.323 143 D CA 0.174 54.142 54.000 -0.054 0.000 0.917 143 D CB 1.171 41.950 40.800 -0.035 0.000 1.524 143 D HN -0.008 nan 8.370 nan 0.000 0.505 144 A N 1.553 124.334 122.820 -0.064 0.000 1.972 144 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 144 A C 1.964 179.481 177.584 -0.112 0.000 1.169 144 A CA 1.917 53.907 52.037 -0.079 0.000 0.635 144 A CB -0.191 18.769 19.000 -0.066 0.000 0.810 144 A HN 0.496 nan 8.150 nan 0.000 0.446 145 G N -0.952 107.796 108.800 -0.086 0.000 2.511 145 G HA2 0.100 4.060 3.960 -0.001 0.000 0.217 145 G HA3 0.100 4.060 3.960 -0.001 0.000 0.217 145 G C 1.291 176.139 174.900 -0.086 0.000 1.133 145 G CA 0.682 45.728 45.100 -0.089 0.000 0.792 145 G HN 0.437 nan 8.290 nan 0.000 0.539 146 L N 0.425 121.615 121.223 -0.056 0.000 2.616 146 L HA 0.264 4.603 4.340 -0.001 0.000 0.229 146 L C 0.040 176.937 176.870 0.046 0.000 1.110 146 L CA -0.133 54.721 54.840 0.023 0.000 0.884 146 L CB 0.804 42.872 42.059 0.014 0.000 1.115 146 L HN -0.098 nan 8.230 nan 0.000 0.481 147 V N -0.300 119.566 119.914 -0.080 0.000 2.394 147 V HA 0.236 4.356 4.120 -0.001 0.000 0.282 147 V C -0.919 175.074 176.094 -0.168 0.000 1.031 147 V CA -0.501 61.779 62.300 -0.034 0.000 0.881 147 V CB 1.082 32.900 31.823 -0.009 0.000 0.982 147 V HN 0.165 nan 8.190 nan 0.000 0.451 148 H N 2.307 121.365 119.070 -0.020 0.000 2.800 148 H HA 0.507 5.063 4.556 -0.001 0.000 0.322 148 H C -0.466 174.859 175.328 -0.004 0.000 0.979 148 H CA -0.557 55.483 56.048 -0.013 0.000 1.277 148 H CB 1.641 31.388 29.762 -0.025 0.000 1.484 148 H HN 0.431 nan 8.280 nan 0.000 0.512 149 V N 2.391 122.356 119.914 0.084 0.000 2.530 149 V HA 0.517 4.637 4.120 -0.001 0.000 0.282 149 V C 0.548 176.681 176.094 0.066 0.000 1.048 149 V CA -0.439 61.902 62.300 0.068 0.000 0.997 149 V CB 0.795 32.649 31.823 0.052 0.000 0.987 149 V HN 0.923 nan 8.190 nan 0.000 0.477 150 A N 3.842 126.694 122.820 0.053 0.000 2.318 150 A HA 0.778 5.098 4.320 -0.001 0.000 0.324 150 A C 0.926 178.531 177.584 0.035 0.000 1.170 150 A CA 0.029 52.091 52.037 0.041 0.000 0.810 150 A CB 1.592 20.610 19.000 0.030 0.000 1.198 150 A HN 1.105 nan 8.150 nan 0.000 0.484 151 A N 1.870 124.709 122.820 0.031 0.000 1.970 151 A HA 0.357 4.677 4.320 -0.001 0.000 0.216 151 A C 0.579 178.178 177.584 0.025 0.000 1.170 151 A CA 1.813 53.867 52.037 0.028 0.000 0.645 151 A CB -0.313 18.703 19.000 0.025 0.000 0.816 151 A HN 1.017 nan 8.150 nan 0.000 0.447 152 D N -4.884 115.530 120.400 0.023 0.000 2.725 152 D HA 0.203 4.843 4.640 -0.001 0.000 0.292 152 D C 0.349 176.661 176.300 0.020 0.000 1.288 152 D CA -0.078 53.934 54.000 0.021 0.000 0.784 152 D CB 0.391 41.203 40.800 0.020 0.000 1.308 152 D HN -0.144 nan 8.370 nan 0.000 0.429 153 V N 0.300 120.226 119.914 0.019 0.000 2.324 153 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 153 V C 2.504 178.609 176.094 0.018 0.000 1.060 153 V CA 3.076 65.388 62.300 0.019 0.000 1.042 153 V CB -1.130 30.706 31.823 0.021 0.000 0.650 153 V HN 0.789 nan 8.190 nan 0.000 0.450 154 A N 0.132 122.964 122.820 0.021 0.000 1.929 154 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 154 A C 2.401 179.996 177.584 0.018 0.000 1.176 154 A CA 1.661 53.711 52.037 0.022 0.000 0.628 154 A CB -1.028 17.989 19.000 0.029 0.000 0.816 154 A HN 0.534 nan 8.150 nan 0.000 0.444 155 G N -0.406 108.406 108.800 0.020 0.000 2.408 155 G HA2 0.030 3.990 3.960 -0.001 0.000 0.217 155 G HA3 0.030 3.990 3.960 -0.001 0.000 0.217 155 G C 1.703 176.610 174.900 0.013 0.000 1.150 155 G CA 1.281 46.393 45.100 0.020 0.000 0.776 155 G HN 0.744 nan 8.290 nan 0.000 0.542 156 A N 0.856 123.682 122.820 0.009 0.000 1.933 156 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 156 A C 2.324 179.899 177.584 -0.015 0.000 1.175 156 A CA 1.181 53.215 52.037 -0.003 0.000 0.628 156 A CB -0.235 18.766 19.000 0.002 0.000 0.814 156 A HN 0.300 nan 8.150 nan 0.000 0.444 157 I N -0.206 120.361 120.570 -0.005 0.000 2.252 157 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 157 I C 2.909 179.025 176.117 -0.002 0.000 1.102 157 I CA 1.417 62.711 61.300 -0.011 0.000 1.385 157 I CB -1.444 36.497 38.000 -0.097 0.000 1.064 157 I HN 0.370 nan 8.210 nan 0.000 0.414 158 A N 1.001 123.821 122.820 0.001 0.000 1.930 158 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 158 A C 2.591 180.168 177.584 -0.011 0.000 1.175 158 A CA 1.775 53.821 52.037 0.015 0.000 0.627 158 A CB -0.665 18.349 19.000 0.024 0.000 0.815 158 A HN 0.402 nan 8.150 nan 0.000 0.443 159 A N -0.506 122.292 122.820 -0.038 0.000 1.902 159 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 159 A C 2.225 179.697 177.584 -0.187 0.000 1.181 159 A CA 1.829 53.801 52.037 -0.107 0.000 0.623 159 A CB -0.943 17.991 19.000 -0.108 0.000 0.818 159 A HN 0.387 nan 8.150 nan 0.000 0.443 160 V N -0.151 119.663 119.914 -0.167 0.000 2.343 160 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 160 V C 2.492 178.436 176.094 -0.250 0.000 1.051 160 V CA 2.437 64.576 62.300 -0.267 0.000 1.036 160 V CB -0.647 30.979 31.823 -0.329 0.000 0.654 160 V HN 0.551 nan 8.190 nan 0.000 0.451 161 K N -0.462 119.900 120.400 -0.062 0.000 2.026 161 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 161 K C 2.342 178.937 176.600 -0.008 0.000 1.048 161 K CA 1.571 57.892 56.287 0.056 0.000 0.929 161 K CB -0.217 32.383 32.500 0.165 0.000 0.713 161 K HN 0.532 nan 8.250 nan 0.000 0.439 162 Q N 0.432 120.212 119.800 -0.032 0.000 2.077 162 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 162 Q C 2.225 178.179 176.000 -0.076 0.000 0.989 162 Q CA 1.566 57.346 55.803 -0.039 0.000 0.853 162 Q CB -0.276 28.441 28.738 -0.035 0.000 0.907 162 Q HN 0.304 nan 8.270 nan 0.000 0.418 163 L N 0.399 121.532 121.223 -0.149 0.000 2.046 163 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 163 L C 2.396 179.182 176.870 -0.140 0.000 1.077 163 L CA 0.964 55.705 54.840 -0.166 0.000 0.747 163 L CB -0.454 41.450 42.059 -0.258 0.000 0.896 163 L HN 0.232 nan 8.230 nan 0.000 0.432 164 L N -0.504 120.619 121.223 -0.167 0.000 2.083 164 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 164 L C 2.793 179.629 176.870 -0.057 0.000 1.083 164 L CA 1.180 55.936 54.840 -0.140 0.000 0.752 164 L CB -0.735 41.211 42.059 -0.189 0.000 0.899 164 L HN 0.265 nan 8.230 nan 0.000 0.433 165 A N 0.279 123.083 122.820 -0.026 0.000 2.014 165 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 165 A C 1.769 179.349 177.584 -0.007 0.000 1.163 165 A CA 1.251 53.288 52.037 0.001 0.000 0.652 165 A CB -0.618 18.393 19.000 0.019 0.000 0.808 165 A HN 0.308 nan 8.150 nan 0.000 0.449 166 K N 0.000 120.388 120.400 -0.020 0.000 2.780 166 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 166 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 166 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543