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 1uc5_1_B DATA FIRST_RESID 46 DATA SEQUENCE GFLTEVGEAR QGTQQDEVII AVGPAFGLAQ TVNIVGIPHK SILREVIAGI DATA SEQUENCE EEEGIKARVI RCFKSSDVAF VAVEGNRLSG SGISIGIQSK GTTVIHQQGL DATA SEQUENCE PPLSNLELFP QAPLLTLETY RQIGKNAARY AKRESPQPVP TLNDQMARPK DATA SEQUENCE YQAKSAILHI KETKYVVTGK NPQELRVA 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 174.980 174.900 0.133 0.000 0.946 46 G CA 0.000 45.161 45.100 0.102 0.000 0.502 47 F N -0.114 119.844 119.950 0.013 0.000 2.797 47 F HA 0.593 5.120 4.527 0.000 0.000 0.302 47 F C 0.089 175.909 175.800 0.033 0.000 1.130 47 F CA -0.993 57.020 58.000 0.022 0.000 1.387 47 F CB 0.086 39.101 39.000 0.025 0.000 1.107 47 F HN 0.079 nan 8.300 nan 0.000 0.577 48 L N 1.280 122.202 121.223 -0.501 0.000 2.341 48 L HA 0.554 4.894 4.340 0.000 0.000 0.278 48 L C -0.624 176.138 176.870 -0.180 0.000 1.005 48 L CA -0.566 54.028 54.840 -0.410 0.000 0.818 48 L CB 2.137 43.846 42.059 -0.584 0.000 1.259 48 L HN -0.060 nan 8.230 nan 0.000 0.418 49 T N 1.242 115.734 114.554 -0.103 0.000 2.840 49 T HA 0.275 4.625 4.350 0.000 0.000 0.287 49 T C -0.538 174.144 174.700 -0.030 0.000 0.991 49 T CA -0.724 61.346 62.100 -0.049 0.000 0.964 49 T CB 1.453 70.307 68.868 -0.024 0.000 0.954 49 T HN 0.429 nan 8.240 nan 0.000 0.438 50 E N 2.004 122.199 120.200 -0.009 0.000 2.257 50 E HA 0.301 4.651 4.350 0.000 0.000 0.278 50 E C 0.336 176.944 176.600 0.014 0.000 1.049 50 E CA -0.413 55.997 56.400 0.018 0.000 0.876 50 E CB 0.820 30.554 29.700 0.057 0.000 1.035 50 E HN 0.510 nan 8.360 nan 0.000 0.419 51 V N 0.967 120.889 119.914 0.014 0.000 2.435 51 V HA 0.599 4.719 4.120 0.000 0.000 0.263 51 V C 0.260 176.362 176.094 0.013 0.000 1.087 51 V CA 0.059 62.365 62.300 0.010 0.000 1.253 51 V CB -0.109 31.718 31.823 0.005 0.000 1.462 51 V HN 0.782 nan 8.190 nan 0.000 0.547 52 G N 1.995 110.805 108.800 0.016 0.000 2.757 52 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 52 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 52 G C -0.229 174.686 174.900 0.025 0.000 1.452 52 G CA 0.091 45.200 45.100 0.014 0.000 0.922 52 G HN 1.477 nan 8.290 nan 0.000 0.588 53 E N 0.524 120.737 120.200 0.022 0.000 2.765 53 E HA 0.352 4.702 4.350 0.000 0.000 0.256 53 E C 1.089 177.706 176.600 0.029 0.000 0.935 53 E CA 0.310 56.729 56.400 0.032 0.000 0.954 53 E CB 0.160 29.872 29.700 0.019 0.000 0.908 53 E HN 1.577 nan 8.360 nan 0.000 0.500 54 A N 5.355 128.197 122.820 0.037 0.000 2.477 54 A HA 0.196 4.516 4.320 0.000 0.000 0.246 54 A C -0.163 177.431 177.584 0.017 0.000 1.078 54 A CA 0.021 52.072 52.037 0.023 0.000 0.770 54 A CB 0.386 19.399 19.000 0.020 0.000 1.011 54 A HN 0.736 nan 8.150 nan 0.000 0.494 55 R N 1.048 121.554 120.500 0.011 0.000 2.720 55 R HA 0.441 4.781 4.340 0.000 0.000 0.272 55 R C 0.057 176.360 176.300 0.005 0.000 0.991 55 R CA -0.741 55.364 56.100 0.008 0.000 1.010 55 R CB 0.845 31.149 30.300 0.006 0.000 1.141 55 R HN 0.886 nan 8.270 nan 0.000 0.494 56 Q N 0.517 120.320 119.800 0.004 0.000 2.361 56 Q HA 0.142 4.482 4.340 0.000 0.000 0.276 56 Q C -0.165 175.836 176.000 0.002 0.000 1.022 56 Q CA -0.023 55.782 55.803 0.002 0.000 0.898 56 Q CB 0.834 29.573 28.738 0.001 0.000 1.246 56 Q HN 0.801 nan 8.270 nan 0.000 0.410 57 G N 1.434 110.234 108.800 0.001 0.000 2.442 57 G HA2 0.180 4.140 3.960 0.000 0.000 0.249 57 G HA3 0.180 4.140 3.960 0.000 0.000 0.249 57 G C 0.646 175.548 174.900 0.003 0.000 1.263 57 G CA 0.109 45.210 45.100 0.003 0.000 0.846 57 G HN 0.841 nan 8.290 nan 0.000 0.555 58 T N -1.143 113.413 114.554 0.004 0.000 3.037 58 T HA 0.143 4.493 4.350 0.000 0.000 0.252 58 T C 0.798 175.501 174.700 0.005 0.000 1.073 58 T CA 0.335 62.437 62.100 0.004 0.000 1.091 58 T CB -0.006 68.865 68.868 0.004 0.000 0.935 58 T HN 0.648 nan 8.240 nan 0.000 0.488 59 Q N 0.692 120.496 119.800 0.006 0.000 2.377 59 Q HA 0.429 4.769 4.340 0.000 0.000 0.271 59 Q C -0.403 175.603 176.000 0.009 0.000 1.077 59 Q CA -0.888 54.919 55.803 0.007 0.000 0.820 59 Q CB 1.732 30.474 28.738 0.007 0.000 1.347 59 Q HN 0.236 nan 8.270 nan 0.000 0.444 60 Q N 1.082 120.889 119.800 0.011 0.000 2.491 60 Q HA -0.068 4.272 4.340 0.000 0.000 0.214 60 Q C -0.117 175.894 176.000 0.017 0.000 0.970 60 Q CA 0.542 56.354 55.803 0.015 0.000 0.960 60 Q CB 0.011 28.759 28.738 0.016 0.000 0.996 60 Q HN 0.618 nan 8.270 nan 0.000 0.524 61 D N 0.677 121.086 120.400 0.014 0.000 2.491 61 D HA -0.007 4.633 4.640 0.000 0.000 0.228 61 D C -0.129 176.180 176.300 0.015 0.000 1.183 61 D CA -0.093 53.916 54.000 0.015 0.000 0.827 61 D CB 0.008 40.815 40.800 0.011 0.000 0.989 61 D HN 0.454 nan 8.370 nan 0.000 0.494 62 E N -1.212 118.998 120.200 0.017 0.000 2.369 62 E HA 0.627 4.977 4.350 0.000 0.000 0.270 62 E C -1.306 175.306 176.600 0.021 0.000 0.909 62 E CA -1.214 55.196 56.400 0.016 0.000 0.775 62 E CB 2.352 32.059 29.700 0.010 0.000 1.270 62 E HN -0.141 nan 8.360 nan 0.000 0.445 63 V N 2.288 122.214 119.914 0.020 0.000 2.577 63 V HA 0.350 4.470 4.120 0.000 0.000 0.303 63 V C -0.447 175.653 176.094 0.010 0.000 1.042 63 V CA -0.672 61.643 62.300 0.025 0.000 0.872 63 V CB 1.587 33.434 31.823 0.040 0.000 0.998 63 V HN 0.690 nan 8.190 nan 0.000 0.423 64 I N 5.232 125.804 120.570 0.003 0.000 2.396 64 I HA 0.428 4.598 4.170 0.000 0.000 0.292 64 I C -0.435 175.667 176.117 -0.026 0.000 0.999 64 I CA -0.344 60.947 61.300 -0.014 0.000 1.310 64 I CB 1.439 39.427 38.000 -0.019 0.000 1.404 64 I HN 0.447 nan 8.210 nan 0.000 0.496 65 I N 6.201 126.740 120.570 -0.052 0.000 2.328 65 I HA 0.387 4.557 4.170 0.000 0.000 0.287 65 I C 0.185 176.223 176.117 -0.132 0.000 1.012 65 I CA -0.381 60.866 61.300 -0.087 0.000 1.195 65 I CB 1.373 39.307 38.000 -0.110 0.000 1.350 65 I HN 0.548 nan 8.210 nan 0.000 0.464 66 A N 7.267 130.009 122.820 -0.129 0.000 2.260 66 A HA 0.721 5.041 4.320 0.000 0.000 0.314 66 A C -0.258 177.189 177.584 -0.227 0.000 1.257 66 A CA -0.496 51.450 52.037 -0.152 0.000 0.871 66 A CB 0.896 19.840 19.000 -0.093 0.000 1.166 66 A HN 0.587 nan 8.150 nan 0.000 0.522 67 V N 0.928 120.653 119.914 -0.315 0.000 2.815 67 V HA 0.928 5.048 4.120 0.000 0.000 0.314 67 V C 0.644 176.585 176.094 -0.254 0.000 1.064 67 V CA -0.257 61.785 62.300 -0.429 0.000 0.952 67 V CB 1.046 32.358 31.823 -0.850 0.000 1.020 67 V HN 1.235 nan 8.190 nan 0.000 0.439 68 G N 2.275 110.998 108.800 -0.129 0.000 2.690 68 G HA2 0.350 4.310 3.960 0.000 0.000 0.239 68 G HA3 0.350 4.310 3.960 0.000 0.000 0.239 68 G C -0.976 173.859 174.900 -0.107 0.000 1.233 68 G CA -0.384 44.682 45.100 -0.056 0.000 0.847 68 G HN 0.779 nan 8.290 nan 0.000 0.588 69 P HA -0.075 nan 4.420 nan 0.000 0.226 69 P C 0.991 178.233 177.300 -0.096 0.000 1.146 69 P CA 1.593 64.596 63.100 -0.162 0.000 0.773 69 P CB 0.358 32.079 31.700 0.034 0.000 0.772 70 A N -1.641 121.139 122.820 -0.066 0.000 2.431 70 A HA 0.216 4.536 4.320 0.000 0.000 0.239 70 A C 0.452 178.014 177.584 -0.036 0.000 1.230 70 A CA -0.514 51.412 52.037 -0.185 0.000 0.928 70 A CB -0.753 18.161 19.000 -0.142 0.000 1.006 70 A HN 0.080 nan 8.150 nan 0.000 0.520 71 F N 1.660 121.526 119.950 -0.140 0.000 2.557 71 F HA 0.399 4.926 4.527 0.000 0.000 0.384 71 F C 1.428 177.178 175.800 -0.083 0.000 1.057 71 F CA 1.211 59.094 58.000 -0.195 0.000 1.169 71 F CB 0.214 39.025 39.000 -0.315 0.000 1.070 71 F HN 0.394 nan 8.300 nan 0.000 0.554 72 G N 4.631 113.393 108.800 -0.063 0.000 2.205 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 72 G C 0.418 175.317 174.900 -0.003 0.000 0.980 72 G CA 0.525 45.667 45.100 0.071 0.000 0.632 72 G HN 0.658 nan 8.290 nan 0.000 0.533 73 L N -0.994 120.202 121.223 -0.045 0.000 2.739 73 L HA 0.658 4.998 4.340 0.000 0.000 0.196 73 L C 2.892 179.694 176.870 -0.114 0.000 1.405 73 L CA 0.349 55.128 54.840 -0.102 0.000 2.722 73 L CB -0.971 40.980 42.059 -0.180 0.000 2.563 73 L HN 0.112 nan 8.230 nan 0.000 1.005 74 A N -0.514 122.171 122.820 -0.225 0.000 1.997 74 A HA -0.154 4.166 4.320 0.000 0.000 0.221 74 A C 0.916 178.468 177.584 -0.054 0.000 1.172 74 A CA 1.456 53.402 52.037 -0.152 0.000 0.645 74 A CB -0.543 18.292 19.000 -0.275 0.000 0.813 74 A HN 0.599 nan 8.150 nan 0.000 0.454 75 Q N -1.925 117.850 119.800 -0.041 0.000 2.365 75 Q HA 0.470 4.810 4.340 0.000 0.000 0.269 75 Q C 0.190 176.096 176.000 -0.158 0.000 1.061 75 Q CA 0.227 56.007 55.803 -0.039 0.000 0.816 75 Q CB 1.739 30.521 28.738 0.073 0.000 1.325 75 Q HN 0.391 nan 8.270 nan 0.000 0.446 76 T N -3.131 111.161 114.554 -0.438 0.000 3.058 76 T HA 0.307 4.657 4.350 0.000 0.000 0.278 76 T C 0.262 174.288 174.700 -1.122 0.000 0.974 76 T CA 0.023 61.736 62.100 -0.645 0.000 0.893 76 T CB 0.240 68.964 68.868 -0.240 0.000 1.138 76 T HN 0.400 nan 8.240 nan 0.000 0.529 77 V N 0.410 119.713 119.914 -1.017 0.000 3.078 77 V HA 0.781 4.901 4.120 0.000 0.000 0.311 77 V C -0.635 175.257 176.094 -0.336 0.000 1.138 77 V CA -1.459 60.482 62.300 -0.598 0.000 1.007 77 V CB 1.718 33.380 31.823 -0.269 0.000 1.045 77 V HN 0.404 nan 8.190 nan 0.000 0.432 78 N N 1.671 120.342 118.700 -0.048 0.000 2.374 78 N HA 0.231 4.971 4.740 0.000 0.000 0.284 78 N C 1.044 176.578 175.510 0.039 0.000 1.280 78 N CA 0.017 53.131 53.050 0.106 0.000 0.963 78 N CB 0.523 39.118 38.487 0.180 0.000 1.141 78 N HN 0.888 nan 8.380 nan 0.000 0.565 79 I N -0.841 119.756 120.570 0.045 0.000 2.315 79 I HA -0.222 3.948 4.170 0.000 0.000 0.251 79 I C 0.968 177.052 176.117 -0.055 0.000 1.125 79 I CA 1.378 62.675 61.300 -0.004 0.000 1.392 79 I CB 0.064 38.033 38.000 -0.052 0.000 1.065 79 I HN 0.477 nan 8.210 nan 0.000 0.424 80 V N -1.829 118.035 119.914 -0.083 0.000 3.099 80 V HA 0.580 4.700 4.120 0.000 0.000 0.356 80 V C 1.086 177.170 176.094 -0.016 0.000 1.364 80 V CA 0.188 62.446 62.300 -0.071 0.000 1.229 80 V CB -0.565 31.181 31.823 -0.129 0.000 1.227 80 V HN 0.523 nan 8.190 nan 0.000 0.493 81 G N 1.045 109.835 108.800 -0.016 0.000 2.225 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 81 G C 0.107 174.982 174.900 -0.042 0.000 0.988 81 G CA 0.208 45.290 45.100 -0.029 0.000 0.625 81 G HN 0.622 nan 8.290 nan 0.000 0.527 82 I N 4.044 124.606 120.570 -0.015 0.000 2.587 82 I HA 0.176 4.346 4.170 0.000 0.000 0.284 82 I C -1.261 174.820 176.117 -0.059 0.000 1.134 82 I CA -1.547 59.748 61.300 -0.008 0.000 1.410 82 I CB 0.571 38.609 38.000 0.064 0.000 1.392 82 I HN 0.007 nan 8.210 nan 0.000 0.545 83 P HA -0.030 nan 4.420 nan 0.000 0.268 83 P C 0.239 177.454 177.300 -0.141 0.000 1.204 83 P CA 0.354 63.347 63.100 -0.178 0.000 0.768 83 P CB 0.471 32.066 31.700 -0.175 0.000 0.842 84 H N 1.721 120.626 119.070 -0.275 0.000 2.353 84 H HA -0.197 4.359 4.556 0.000 0.000 0.298 84 H C 2.202 177.388 175.328 -0.236 0.000 1.103 84 H CA 1.515 57.367 56.048 -0.327 0.000 1.293 84 H CB 0.135 29.484 29.762 -0.689 0.000 1.372 84 H HN 0.470 nan 8.280 nan 0.000 0.501 85 K N 0.599 120.683 120.400 -0.527 0.000 2.044 85 K HA -0.157 4.163 4.320 0.000 0.000 0.210 85 K C 2.374 178.740 176.600 -0.390 0.000 1.049 85 K CA 1.715 57.395 56.287 -1.013 0.000 0.927 85 K CB 0.053 31.863 32.500 -1.149 0.000 0.713 85 K HN 0.095 nan 8.250 nan 0.000 0.443 86 S N 0.759 116.313 115.700 -0.245 0.000 2.383 86 S HA -0.083 4.387 4.470 0.000 0.000 0.227 86 S C 1.869 176.415 174.600 -0.089 0.000 1.026 86 S CA 1.203 59.324 58.200 -0.132 0.000 0.981 86 S CB -0.204 62.942 63.200 -0.090 0.000 0.818 86 S HN 0.264 nan 8.310 nan 0.000 0.472 87 I N 0.798 121.305 120.570 -0.106 0.000 2.142 87 I HA -0.173 3.997 4.170 0.000 0.000 0.240 87 I C 2.307 178.325 176.117 -0.165 0.000 1.078 87 I CA 0.878 62.037 61.300 -0.235 0.000 1.343 87 I CB -0.326 37.423 38.000 -0.418 0.000 1.046 87 I HN 0.226 nan 8.210 nan 0.000 0.405 88 L N 1.075 122.296 121.223 -0.005 0.000 2.012 88 L HA -0.225 4.115 4.340 0.000 0.000 0.210 88 L C 2.702 179.582 176.870 0.017 0.000 1.073 88 L CA 1.791 56.658 54.840 0.045 0.000 0.748 88 L CB -0.756 41.461 42.059 0.264 0.000 0.891 88 L HN 0.131 nan 8.230 nan 0.000 0.431 89 R N -0.688 119.814 120.500 0.002 0.000 2.096 89 R HA -0.211 4.129 4.340 0.000 0.000 0.240 89 R C 2.060 178.360 176.300 -0.000 0.000 1.139 89 R CA 1.867 57.965 56.100 -0.004 0.000 0.952 89 R CB -0.257 30.020 30.300 -0.038 0.000 0.854 89 R HN 0.397 nan 8.270 nan 0.000 0.436 90 E N 0.065 120.263 120.200 -0.004 0.000 2.150 90 E HA -0.111 4.239 4.350 0.000 0.000 0.193 90 E C 2.080 178.699 176.600 0.032 0.000 0.985 90 E CA 1.076 57.488 56.400 0.021 0.000 0.814 90 E CB -0.078 29.652 29.700 0.050 0.000 0.752 90 E HN 0.250 nan 8.360 nan 0.000 0.466 91 V N 1.749 121.675 119.914 0.020 0.000 2.307 91 V HA -0.222 3.898 4.120 0.000 0.000 0.245 91 V C 2.392 178.497 176.094 0.018 0.000 1.045 91 V CA 1.061 63.377 62.300 0.027 0.000 1.024 91 V CB -0.376 31.444 31.823 -0.006 0.000 0.651 91 V HN 0.189 nan 8.190 nan 0.000 0.449 92 I N 0.929 121.506 120.570 0.011 0.000 2.127 92 I HA -0.276 3.894 4.170 0.000 0.000 0.241 92 I C 2.797 178.922 176.117 0.015 0.000 1.075 92 I CA 2.140 63.449 61.300 0.014 0.000 1.334 92 I CB -1.727 36.286 38.000 0.021 0.000 1.040 92 I HN 0.321 nan 8.210 nan 0.000 0.405 93 A N 1.148 123.976 122.820 0.014 0.000 1.873 93 A HA -0.190 4.130 4.320 0.000 0.000 0.218 93 A C 2.524 180.115 177.584 0.011 0.000 1.193 93 A CA 2.316 54.359 52.037 0.011 0.000 0.629 93 A CB -1.509 17.496 19.000 0.010 0.000 0.826 93 A HN 0.462 nan 8.150 nan 0.000 0.447 94 G N -0.424 108.385 108.800 0.015 0.000 2.450 94 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 94 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 94 G C 1.500 176.407 174.900 0.013 0.000 1.130 94 G CA 1.140 46.248 45.100 0.013 0.000 0.760 94 G HN 0.516 nan 8.290 nan 0.000 0.557 95 I N 0.401 120.981 120.570 0.017 0.000 2.162 95 I HA -0.095 4.075 4.170 0.000 0.000 0.238 95 I C 2.750 178.874 176.117 0.013 0.000 1.076 95 I CA 1.217 62.528 61.300 0.018 0.000 1.353 95 I CB -0.358 37.654 38.000 0.021 0.000 1.063 95 I HN 0.223 nan 8.210 nan 0.000 0.408 96 E N 0.732 120.939 120.200 0.011 0.000 2.118 96 E HA -0.297 4.053 4.350 0.000 0.000 0.195 96 E C 1.940 178.544 176.600 0.005 0.000 0.992 96 E CA 1.159 57.564 56.400 0.009 0.000 0.804 96 E CB -0.261 29.444 29.700 0.009 0.000 0.741 96 E HN 0.464 nan 8.360 nan 0.000 0.458 97 E N 0.683 120.885 120.200 0.005 0.000 2.333 97 E HA -0.210 4.140 4.350 0.000 0.000 0.200 97 E C 1.309 177.908 176.600 -0.002 0.000 1.010 97 E CA 0.758 57.158 56.400 0.001 0.000 0.841 97 E CB 0.223 29.923 29.700 0.000 0.000 0.757 97 E HN 0.118 nan 8.360 nan 0.000 0.508 98 E N -1.239 118.961 120.200 -0.001 0.000 2.481 98 E HA 0.081 4.431 4.350 0.000 0.000 0.198 98 E C 0.832 177.431 176.600 -0.002 0.000 1.027 98 E CA 0.572 56.969 56.400 -0.005 0.000 0.900 98 E CB 1.153 30.848 29.700 -0.007 0.000 0.993 98 E HN 0.389 nan 8.360 nan 0.000 0.482 99 G N 1.425 110.225 108.800 0.002 0.000 2.141 99 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 99 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 99 G C 0.124 175.028 174.900 0.006 0.000 0.982 99 G CA 0.117 45.219 45.100 0.003 0.000 0.662 99 G HN 0.156 nan 8.290 nan 0.000 0.527 100 I N 0.759 121.334 120.570 0.009 0.000 2.607 100 I HA 0.489 4.659 4.170 0.000 0.000 0.305 100 I C 0.643 176.768 176.117 0.012 0.000 0.995 100 I CA -1.175 60.133 61.300 0.012 0.000 1.148 100 I CB 1.539 39.550 38.000 0.018 0.000 1.323 100 I HN 0.079 nan 8.210 nan 0.000 0.461 101 K N 3.308 123.716 120.400 0.012 0.000 2.154 101 K HA 0.763 5.083 4.320 0.000 0.000 0.264 101 K C -0.707 175.900 176.600 0.011 0.000 1.008 101 K CA -0.659 55.635 56.287 0.011 0.000 0.937 101 K CB 0.916 33.421 32.500 0.009 0.000 1.002 101 K HN 0.655 nan 8.250 nan 0.000 0.469 102 A N 2.387 125.212 122.820 0.009 0.000 2.330 102 A HA 0.484 4.804 4.320 0.000 0.000 0.313 102 A C -0.880 176.704 177.584 0.001 0.000 1.124 102 A CA -0.696 51.345 52.037 0.006 0.000 0.774 102 A CB 0.879 19.883 19.000 0.007 0.000 1.198 102 A HN 0.772 nan 8.150 nan 0.000 0.465 103 R N 2.460 122.956 120.500 -0.006 0.000 2.451 103 R HA 0.587 4.927 4.340 0.000 0.000 0.307 103 R C -1.730 174.553 176.300 -0.028 0.000 0.965 103 R CA -0.301 55.792 56.100 -0.012 0.000 0.865 103 R CB 1.548 31.844 30.300 -0.008 0.000 1.174 103 R HN 0.489 nan 8.270 nan 0.000 0.455 104 V N 6.971 126.863 119.914 -0.035 0.000 2.439 104 V HA 0.441 4.561 4.120 0.000 0.000 0.282 104 V C 0.335 176.387 176.094 -0.070 0.000 1.039 104 V CA -0.492 61.769 62.300 -0.066 0.000 0.913 104 V CB 1.146 32.927 31.823 -0.070 0.000 0.983 104 V HN 0.717 nan 8.190 nan 0.000 0.460 105 I N 2.104 122.617 120.570 -0.095 0.000 2.934 105 I HA 0.739 4.909 4.170 0.000 0.000 0.306 105 I C -0.603 175.424 176.117 -0.151 0.000 1.110 105 I CA -1.152 60.097 61.300 -0.086 0.000 1.019 105 I CB 2.305 40.274 38.000 -0.053 0.000 1.227 105 I HN 0.535 nan 8.210 nan 0.000 0.434 106 R N 3.259 123.659 120.500 -0.166 0.000 2.387 106 R HA 0.642 4.982 4.340 0.000 0.000 0.314 106 R C -1.534 174.451 176.300 -0.524 0.000 0.958 106 R CA -0.378 55.511 56.100 -0.352 0.000 0.846 106 R CB 1.471 31.541 30.300 -0.383 0.000 1.147 106 R HN 0.915 nan 8.270 nan 0.000 0.447 107 C N 4.206 123.200 119.300 -0.510 0.000 2.370 107 C HA 0.523 4.983 4.460 0.000 0.000 0.354 107 C C 0.557 175.193 174.990 -0.589 0.000 1.218 107 C CA -0.549 58.247 59.018 -0.370 0.000 2.154 107 C CB 0.361 28.023 27.740 -0.130 0.000 2.391 107 C HN 0.927 nan 8.230 nan 0.000 0.540 108 F N -0.663 119.305 119.950 0.030 0.000 2.819 108 F HA 0.194 4.721 4.527 0.000 0.000 0.325 108 F C 1.994 177.811 175.800 0.028 0.000 1.041 108 F CA -0.218 57.804 58.000 0.037 0.000 1.184 108 F CB -0.337 38.683 39.000 0.033 0.000 1.019 108 F HN 0.466 nan 8.300 nan 0.000 0.590 109 K N 0.447 120.970 120.400 0.206 0.000 2.211 109 K HA -0.046 4.274 4.320 0.000 0.000 0.204 109 K C 0.576 177.207 176.600 0.051 0.000 1.047 109 K CA 1.311 57.664 56.287 0.109 0.000 0.935 109 K CB -0.067 32.484 32.500 0.086 0.000 0.728 109 K HN 0.140 nan 8.250 nan 0.000 0.452 110 S N -1.241 114.497 115.700 0.062 0.000 2.542 110 S HA 0.126 4.596 4.470 0.000 0.000 0.276 110 S C 0.218 174.869 174.600 0.084 0.000 1.148 110 S CA -0.631 57.591 58.200 0.037 0.000 0.886 110 S CB 1.665 64.847 63.200 -0.030 0.000 1.109 110 S HN 0.156 nan 8.310 nan 0.000 0.458 111 S N 1.845 117.601 115.700 0.094 0.000 2.528 111 S HA 0.107 4.577 4.470 0.000 0.000 0.219 111 S C 0.423 175.177 174.600 0.258 0.000 0.985 111 S CA 0.045 58.323 58.200 0.130 0.000 0.914 111 S CB -0.271 62.951 63.200 0.036 0.000 0.776 111 S HN 0.776 nan 8.310 nan 0.000 0.526 112 D N 1.711 122.270 120.400 0.266 0.000 2.450 112 D HA -0.001 4.639 4.640 0.000 0.000 0.247 112 D C 1.243 177.686 176.300 0.238 0.000 1.162 112 D CA 0.082 54.253 54.000 0.284 0.000 0.879 112 D CB 1.575 42.571 40.800 0.326 0.000 1.163 112 D HN 0.047 nan 8.370 nan 0.000 0.472 113 V N 4.937 124.951 119.914 0.168 0.000 2.469 113 V HA -0.267 3.853 4.120 0.000 0.000 0.251 113 V C 2.218 178.376 176.094 0.107 0.000 1.064 113 V CA 2.518 64.890 62.300 0.121 0.000 1.066 113 V CB -0.402 31.476 31.823 0.092 0.000 0.667 113 V HN 0.745 nan 8.190 nan 0.000 0.461 114 A N -0.739 122.143 122.820 0.103 0.000 1.877 114 A HA -0.158 4.162 4.320 0.000 0.000 0.216 114 A C 1.981 179.516 177.584 -0.082 0.000 1.186 114 A CA 2.058 54.107 52.037 0.020 0.000 0.620 114 A CB -0.843 18.110 19.000 -0.077 0.000 0.822 114 A HN 0.547 nan 8.150 nan 0.000 0.443 115 F N -0.188 119.787 119.950 0.041 0.000 2.234 115 F HA -0.112 4.415 4.527 0.000 0.000 0.299 115 F C 2.385 178.177 175.800 -0.014 0.000 1.087 115 F CA 1.243 59.245 58.000 0.004 0.000 1.340 115 F CB -0.421 38.590 39.000 0.018 0.000 1.031 115 F HN 0.019 nan 8.300 nan 0.000 0.500 116 V N -0.058 119.948 119.914 0.154 0.000 2.343 116 V HA -0.327 3.793 4.120 0.000 0.000 0.247 116 V C 2.571 178.667 176.094 0.004 0.000 1.051 116 V CA 1.860 64.196 62.300 0.059 0.000 1.036 116 V CB -1.304 30.539 31.823 0.034 0.000 0.654 116 V HN 0.363 nan 8.190 nan 0.000 0.451 117 A N -0.374 122.450 122.820 0.007 0.000 1.898 117 A HA -0.141 4.179 4.320 0.000 0.000 0.216 117 A C 2.387 179.899 177.584 -0.120 0.000 1.181 117 A CA 1.971 54.003 52.037 -0.008 0.000 0.620 117 A CB -0.628 18.436 19.000 0.107 0.000 0.819 117 A HN 0.333 nan 8.150 nan 0.000 0.442 118 V N 0.112 119.881 119.914 -0.243 0.000 2.295 118 V HA -0.264 3.856 4.120 0.000 0.000 0.246 118 V C 2.389 178.393 176.094 -0.149 0.000 1.049 118 V CA 2.189 64.277 62.300 -0.353 0.000 1.024 118 V CB -0.848 30.732 31.823 -0.405 0.000 0.648 118 V HN 0.614 nan 8.190 nan 0.000 0.447 119 E N 0.101 120.269 120.200 -0.054 0.000 2.171 119 E HA -0.215 4.135 4.350 0.000 0.000 0.197 119 E C 2.234 178.816 176.600 -0.031 0.000 0.997 119 E CA 1.359 57.753 56.400 -0.011 0.000 0.810 119 E CB -0.362 29.354 29.700 0.026 0.000 0.738 119 E HN 0.681 nan 8.360 nan 0.000 0.467 120 G N 1.527 110.298 108.800 -0.049 0.000 2.396 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 120 G C 1.221 176.094 174.900 -0.045 0.000 1.166 120 G CA 0.690 45.764 45.100 -0.044 0.000 0.793 120 G HN 0.412 nan 8.290 nan 0.000 0.533 121 N N 0.299 118.956 118.700 -0.071 0.000 2.520 121 N HA -0.064 4.676 4.740 0.000 0.000 0.185 121 N C 2.006 177.484 175.510 -0.053 0.000 1.068 121 N CA 0.188 53.202 53.050 -0.061 0.000 0.911 121 N CB -0.232 38.201 38.487 -0.090 0.000 0.961 121 N HN 0.272 nan 8.380 nan 0.000 0.446 122 R N 0.350 120.817 120.500 -0.055 0.000 2.119 122 R HA 0.129 4.469 4.340 0.000 0.000 0.222 122 R C 1.800 178.088 176.300 -0.020 0.000 1.088 122 R CA 0.773 56.851 56.100 -0.036 0.000 0.984 122 R CB -0.037 30.246 30.300 -0.029 0.000 0.884 122 R HN 0.293 nan 8.270 nan 0.000 0.447 123 L N 0.185 121.398 121.223 -0.017 0.000 2.585 123 L HA 0.144 4.484 4.340 0.000 0.000 0.226 123 L C 0.902 177.768 176.870 -0.007 0.000 1.113 123 L CA -0.220 54.615 54.840 -0.008 0.000 0.876 123 L CB 0.280 42.336 42.059 -0.006 0.000 1.072 123 L HN -0.027 nan 8.230 nan 0.000 0.468 124 S N 0.601 116.295 115.700 -0.010 0.000 2.488 124 S HA 0.204 4.674 4.470 0.000 0.000 0.278 124 S C 1.471 176.071 174.600 0.001 0.000 1.259 124 S CA -0.071 58.127 58.200 -0.003 0.000 1.061 124 S CB 1.413 64.612 63.200 -0.002 0.000 0.910 124 S HN 0.351 nan 8.310 nan 0.000 0.491 125 G N 3.113 111.915 108.800 0.005 0.000 2.470 125 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 125 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 125 G C 1.441 176.347 174.900 0.011 0.000 1.121 125 G CA 0.898 46.002 45.100 0.007 0.000 0.766 125 G HN 0.951 nan 8.290 nan 0.000 0.553 126 S N -1.585 114.124 115.700 0.015 0.000 2.502 126 S HA 0.393 4.863 4.470 0.000 0.000 0.215 126 S C 1.887 176.500 174.600 0.022 0.000 1.009 126 S CA 0.953 59.167 58.200 0.023 0.000 0.908 126 S CB 0.281 63.502 63.200 0.034 0.000 0.801 126 S HN 1.455 nan 8.310 nan 0.000 0.505 127 G N 0.621 109.429 108.800 0.013 0.000 2.199 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 127 G C -0.196 174.709 174.900 0.009 0.000 0.982 127 G CA 0.233 45.337 45.100 0.005 0.000 0.632 127 G HN 0.504 nan 8.290 nan 0.000 0.529 128 I N 1.924 122.508 120.570 0.023 0.000 2.392 128 I HA 0.695 4.865 4.170 0.000 0.000 0.295 128 I C 0.613 176.750 176.117 0.033 0.000 0.985 128 I CA -0.460 60.860 61.300 0.033 0.000 1.221 128 I CB 1.904 39.946 38.000 0.069 0.000 1.366 128 I HN 0.504 nan 8.210 nan 0.000 0.467 129 S N 5.934 121.657 115.700 0.039 0.000 2.685 129 S HA 0.803 5.273 4.470 0.000 0.000 0.282 129 S C -0.914 173.716 174.600 0.050 0.000 1.159 129 S CA -0.830 57.388 58.200 0.031 0.000 0.833 129 S CB 1.634 64.837 63.200 0.006 0.000 1.151 129 S HN 0.337 nan 8.310 nan 0.000 0.485 130 I N 1.197 121.785 120.570 0.031 0.000 2.468 130 I HA 0.504 4.674 4.170 0.000 0.000 0.285 130 I C 0.350 176.470 176.117 0.006 0.000 1.039 130 I CA -0.710 60.617 61.300 0.044 0.000 1.074 130 I CB 1.770 39.797 38.000 0.045 0.000 1.228 130 I HN 0.929 nan 8.210 nan 0.000 0.436 131 G N 7.194 116.015 108.800 0.034 0.000 2.367 131 G HA2 0.807 4.767 3.960 0.000 0.000 0.314 131 G HA3 0.807 4.767 3.960 0.000 0.000 0.314 131 G C -0.735 174.171 174.900 0.011 0.000 1.130 131 G CA -0.362 44.742 45.100 0.006 0.000 0.864 131 G HN 0.525 nan 8.290 nan 0.000 0.486 132 I N 0.938 121.473 120.570 -0.058 0.000 2.610 132 I HA 0.218 4.388 4.170 0.000 0.000 0.289 132 I C -0.363 175.744 176.117 -0.017 0.000 1.163 132 I CA -0.640 60.638 61.300 -0.037 0.000 1.044 132 I CB 2.366 40.260 38.000 -0.176 0.000 1.251 132 I HN 0.382 nan 8.210 nan 0.000 0.424 133 Q N 2.654 122.519 119.800 0.108 0.000 2.221 133 Q HA 0.368 4.708 4.340 0.000 0.000 0.242 133 Q C 0.874 177.022 176.000 0.248 0.000 0.940 133 Q CA -0.528 55.374 55.803 0.165 0.000 0.896 133 Q CB 1.930 30.781 28.738 0.188 0.000 1.226 133 Q HN 0.679 nan 8.270 nan 0.000 0.463 134 S N 1.384 117.235 115.700 0.253 0.000 2.374 134 S HA -0.237 4.233 4.470 0.000 0.000 0.227 134 S C 1.468 176.256 174.600 0.314 0.000 1.037 134 S CA 1.973 60.307 58.200 0.224 0.000 1.024 134 S CB -0.196 63.139 63.200 0.224 0.000 0.861 134 S HN 0.608 nan 8.310 nan 0.000 0.456 135 K N 0.803 121.347 120.400 0.240 0.000 2.515 135 K HA 0.148 4.468 4.320 0.000 0.000 0.196 135 K C 1.389 178.104 176.600 0.191 0.000 1.038 135 K CA 1.022 57.426 56.287 0.195 0.000 0.967 135 K CB -0.242 32.355 32.500 0.163 0.000 0.780 135 K HN 0.417 nan 8.250 nan 0.000 0.483 136 G N 0.248 109.190 108.800 0.236 0.000 2.339 136 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 136 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 136 G C 0.216 175.280 174.900 0.274 0.000 1.015 136 G CA -0.045 45.225 45.100 0.282 0.000 0.635 136 G HN 0.330 nan 8.290 nan 0.000 0.499 137 T N 2.667 117.335 114.554 0.190 0.000 2.891 137 T HA 0.431 4.781 4.350 0.000 0.000 0.296 137 T C 0.252 175.070 174.700 0.196 0.000 1.025 137 T CA 1.457 63.657 62.100 0.166 0.000 1.149 137 T CB 0.851 69.787 68.868 0.112 0.000 1.007 137 T HN 0.514 nan 8.240 nan 0.000 0.528 138 T N 2.371 117.067 114.554 0.237 0.000 2.903 138 T HA 0.669 5.019 4.350 0.000 0.000 0.299 138 T C -0.967 173.908 174.700 0.291 0.000 1.093 138 T CA -0.663 61.599 62.100 0.269 0.000 1.002 138 T CB 2.096 71.165 68.868 0.335 0.000 1.127 138 T HN 0.531 nan 8.240 nan 0.000 0.488 139 V N 2.716 122.755 119.914 0.208 0.000 2.932 139 V HA 0.575 4.695 4.120 0.000 0.000 0.307 139 V C -1.722 174.434 176.094 0.104 0.000 1.147 139 V CA -1.058 61.309 62.300 0.111 0.000 0.951 139 V CB 1.790 33.617 31.823 0.007 0.000 1.031 139 V HN 0.814 nan 8.190 nan 0.000 0.426 140 I N 6.391 126.987 120.570 0.043 0.000 2.306 140 I HA 0.457 4.627 4.170 0.000 0.000 0.288 140 I C -0.045 176.012 176.117 -0.100 0.000 1.036 140 I CA -0.229 61.087 61.300 0.027 0.000 1.221 140 I CB 0.527 38.556 38.000 0.049 0.000 1.385 140 I HN 0.657 nan 8.210 nan 0.000 0.472 141 H N 5.712 124.734 119.070 -0.080 0.000 2.544 141 H HA 0.462 5.018 4.556 0.000 0.000 0.342 141 H C -0.889 174.364 175.328 -0.124 0.000 1.185 141 H CA -0.338 55.643 56.048 -0.113 0.000 1.264 141 H CB 2.327 32.031 29.762 -0.096 0.000 1.607 141 H HN 0.537 nan 8.280 nan 0.000 0.550 142 Q N 2.188 122.129 119.800 0.234 0.000 2.275 142 Q HA 0.139 4.479 4.340 0.000 0.000 0.266 142 Q C -1.023 175.023 176.000 0.077 0.000 1.002 142 Q CA -0.645 55.198 55.803 0.066 0.000 0.761 142 Q CB 1.608 30.316 28.738 -0.050 0.000 1.255 142 Q HN 0.646 nan 8.270 nan 0.000 0.446 143 Q N 1.801 121.603 119.800 0.002 0.000 2.308 143 Q HA 0.044 4.384 4.340 0.000 0.000 0.313 143 Q C 0.619 176.608 176.000 -0.018 0.000 1.075 143 Q CA 2.069 57.850 55.803 -0.036 0.000 0.995 143 Q CB 0.120 28.840 28.738 -0.031 0.000 1.107 143 Q HN 1.008 nan 8.270 nan 0.000 0.380 144 G N 2.897 111.679 108.800 -0.029 0.000 2.259 144 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 144 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 144 G C -0.056 174.842 174.900 -0.003 0.000 1.001 144 G CA -0.076 45.015 45.100 -0.015 0.000 0.627 144 G HN 0.534 nan 8.290 nan 0.000 0.501 145 L N 1.866 123.105 121.223 0.027 0.000 2.399 145 L HA 0.485 4.825 4.340 0.000 0.000 0.266 145 L C -1.727 175.182 176.870 0.066 0.000 1.114 145 L CA -2.048 52.824 54.840 0.054 0.000 0.804 145 L CB 0.786 42.899 42.059 0.091 0.000 1.146 145 L HN -0.073 nan 8.230 nan 0.000 0.451 146 P HA 0.080 nan 4.420 nan 0.000 0.269 146 P C -2.096 175.216 177.300 0.020 0.000 1.209 146 P CA -0.939 62.162 63.100 0.002 0.000 0.776 146 P CB 0.178 31.871 31.700 -0.012 0.000 0.876 147 P HA -0.160 nan 4.420 nan 0.000 0.217 147 P C 0.780 178.023 177.300 -0.095 0.000 1.162 147 P CA 1.589 64.529 63.100 -0.266 0.000 0.901 147 P CB -0.152 31.169 31.700 -0.633 0.000 0.793 148 L N -2.009 119.150 121.223 -0.106 0.000 2.672 148 L HA 0.136 4.476 4.340 0.000 0.000 0.236 148 L C 0.988 177.802 176.870 -0.093 0.000 1.186 148 L CA -0.004 54.790 54.840 -0.077 0.000 0.977 148 L CB -0.406 41.631 42.059 -0.036 0.000 1.203 148 L HN -0.037 nan 8.230 nan 0.000 0.448 149 S N 0.300 115.932 115.700 -0.113 0.000 2.739 149 S HA 0.680 5.150 4.470 0.000 0.000 0.306 149 S C -0.558 173.779 174.600 -0.438 0.000 1.115 149 S CA -0.643 57.447 58.200 -0.184 0.000 0.985 149 S CB 1.540 64.675 63.200 -0.108 0.000 1.133 149 S HN 0.543 nan 8.310 nan 0.000 0.541 150 N N 0.077 118.529 118.700 -0.412 0.000 3.356 150 N HA 0.165 4.905 4.740 0.000 0.000 0.246 150 N C -0.381 174.915 175.510 -0.357 0.000 1.480 150 N CA -0.660 52.057 53.050 -0.554 0.000 0.877 150 N CB 0.300 38.477 38.487 -0.516 0.000 1.431 150 N HN 0.430 nan 8.380 nan 0.000 0.500 151 L N -0.632 120.372 121.223 -0.366 0.000 2.221 151 L HA 0.311 4.651 4.340 0.000 0.000 0.202 151 L C 0.174 176.892 176.870 -0.253 0.000 1.074 151 L CA 0.908 55.532 54.840 -0.360 0.000 0.795 151 L CB -0.047 41.613 42.059 -0.664 0.000 0.960 151 L HN 0.544 nan 8.230 nan 0.000 0.458 152 E N 0.015 120.063 120.200 -0.253 0.000 2.343 152 E HA 0.496 4.846 4.350 0.000 0.000 0.278 152 E C -1.755 174.562 176.600 -0.472 0.000 0.910 152 E CA -0.572 55.647 56.400 -0.301 0.000 0.757 152 E CB 3.264 32.892 29.700 -0.119 0.000 1.218 152 E HN -0.174 nan 8.360 nan 0.000 0.435 153 L N 2.126 122.924 121.223 -0.709 0.000 2.388 153 L HA 0.599 4.939 4.340 0.000 0.000 0.264 153 L C -1.872 174.408 176.870 -0.983 0.000 0.998 153 L CA -0.441 54.019 54.840 -0.634 0.000 0.817 153 L CB 1.314 43.177 42.059 -0.326 0.000 1.338 153 L HN 0.492 nan 8.230 nan 0.000 0.414 154 F N 5.320 125.254 119.950 -0.028 0.000 2.564 154 F HA 0.439 4.966 4.527 0.000 0.000 0.361 154 F C -1.639 174.148 175.800 -0.022 0.000 1.161 154 F CA -1.311 56.670 58.000 -0.033 0.000 1.198 154 F CB 0.818 39.789 39.000 -0.048 0.000 1.424 154 F HN 0.413 nan 8.300 nan 0.000 0.517 155 P HA -0.118 nan 4.420 nan 0.000 0.234 155 P C -0.254 177.070 177.300 0.040 0.000 1.167 155 P CA 0.949 64.060 63.100 0.020 0.000 0.763 155 P CB 0.442 32.130 31.700 -0.020 0.000 0.835 156 Q N -0.639 119.196 119.800 0.057 0.000 2.798 156 Q HA 0.469 4.809 4.340 0.000 0.000 0.250 156 Q C 1.017 177.030 176.000 0.022 0.000 1.006 156 Q CA -0.447 55.380 55.803 0.041 0.000 0.759 156 Q CB 1.246 30.007 28.738 0.039 0.000 1.201 156 Q HN -0.056 nan 8.270 nan 0.000 0.486 157 A N 2.615 125.450 122.820 0.024 0.000 1.903 157 A HA -0.168 4.152 4.320 0.000 0.000 0.219 157 A C -0.623 176.921 177.584 -0.067 0.000 1.191 157 A CA 1.657 53.703 52.037 0.014 0.000 0.638 157 A CB -1.158 17.871 19.000 0.049 0.000 0.823 157 A HN 0.477 nan 8.150 nan 0.000 0.451 158 P HA -0.137 nan 4.420 nan 0.000 0.218 158 P C 1.047 178.249 177.300 -0.164 0.000 1.146 158 P CA 0.939 63.848 63.100 -0.319 0.000 0.813 158 P CB -0.112 31.244 31.700 -0.575 0.000 0.778 159 L N -2.451 118.719 121.223 -0.088 0.000 2.509 159 L HA 0.082 4.422 4.340 0.000 0.000 0.222 159 L C 0.892 177.704 176.870 -0.097 0.000 1.123 159 L CA -0.111 54.693 54.840 -0.059 0.000 0.856 159 L CB -0.458 41.590 42.059 -0.019 0.000 0.985 159 L HN -0.047 nan 8.230 nan 0.000 0.456 160 L N 0.942 122.075 121.223 -0.149 0.000 2.367 160 L HA 0.208 4.548 4.340 0.000 0.000 0.275 160 L C 0.717 177.451 176.870 -0.228 0.000 1.129 160 L CA -0.124 54.536 54.840 -0.301 0.000 0.839 160 L CB 0.830 42.552 42.059 -0.561 0.000 1.133 160 L HN 0.146 nan 8.230 nan 0.000 0.453 161 T N -0.761 113.659 114.554 -0.224 0.000 2.938 161 T HA 0.418 4.768 4.350 0.000 0.000 0.285 161 T C 1.118 175.798 174.700 -0.033 0.000 1.028 161 T CA -0.927 61.122 62.100 -0.085 0.000 1.005 161 T CB 1.323 70.154 68.868 -0.062 0.000 1.157 161 T HN 0.450 nan 8.240 nan 0.000 0.550 162 L N 0.145 121.412 121.223 0.073 0.000 2.191 162 L HA -0.051 4.289 4.340 0.000 0.000 0.212 162 L C 2.803 179.714 176.870 0.069 0.000 1.103 162 L CA 1.396 56.321 54.840 0.142 0.000 0.769 162 L CB -0.505 41.605 42.059 0.085 0.000 0.908 162 L HN 0.812 nan 8.230 nan 0.000 0.438 163 E N -0.659 119.540 120.200 -0.002 0.000 2.107 163 E HA -0.149 4.201 4.350 0.000 0.000 0.191 163 E C 2.051 178.609 176.600 -0.070 0.000 0.982 163 E CA 1.630 58.015 56.400 -0.025 0.000 0.809 163 E CB -0.034 29.645 29.700 -0.035 0.000 0.756 163 E HN 0.450 nan 8.360 nan 0.000 0.459 164 T N 0.490 114.954 114.554 -0.150 0.000 2.746 164 T HA -0.175 4.175 4.350 0.000 0.000 0.267 164 T C 1.472 175.984 174.700 -0.315 0.000 1.039 164 T CA 1.138 63.065 62.100 -0.288 0.000 1.142 164 T CB -0.419 68.188 68.868 -0.435 0.000 0.866 164 T HN 0.177 nan 8.240 nan 0.000 0.444 165 Y N 1.223 121.432 120.300 -0.152 0.000 2.333 165 Y HA 0.040 4.590 4.550 0.000 0.000 0.290 165 Y C 2.621 178.465 175.900 -0.094 0.000 1.144 165 Y CA 0.305 58.327 58.100 -0.130 0.000 1.228 165 Y CB -0.326 38.094 38.460 -0.067 0.000 0.985 165 Y HN 0.067 nan 8.280 nan 0.000 0.542 166 R N -0.272 120.268 120.500 0.067 0.000 2.093 166 R HA -0.123 4.217 4.340 0.000 0.000 0.224 166 R C 2.056 178.355 176.300 -0.003 0.000 1.101 166 R CA 0.850 56.969 56.100 0.032 0.000 0.979 166 R CB 0.060 30.370 30.300 0.017 0.000 0.877 166 R HN 0.234 nan 8.270 nan 0.000 0.441 167 Q N 0.668 120.442 119.800 -0.043 0.000 2.084 167 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 167 Q C 2.163 178.138 176.000 -0.043 0.000 0.978 167 Q CA 1.378 57.150 55.803 -0.053 0.000 0.844 167 Q CB -0.129 28.556 28.738 -0.087 0.000 0.898 167 Q HN 0.431 nan 8.270 nan 0.000 0.426 168 I N -0.187 120.327 120.570 -0.094 0.000 2.179 168 I HA -0.225 3.945 4.170 0.000 0.000 0.242 168 I C 2.300 178.450 176.117 0.055 0.000 1.088 168 I CA 1.317 62.592 61.300 -0.042 0.000 1.357 168 I CB -0.680 37.237 38.000 -0.138 0.000 1.051 168 I HN 0.223 nan 8.210 nan 0.000 0.409 169 G N 0.463 109.290 108.800 0.046 0.000 2.432 169 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 169 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 169 G C 1.731 176.656 174.900 0.042 0.000 1.135 169 G CA 0.709 45.839 45.100 0.050 0.000 0.767 169 G HN 0.297 nan 8.290 nan 0.000 0.550 170 K N 0.071 120.485 120.400 0.024 0.000 2.025 170 K HA -0.055 4.265 4.320 0.000 0.000 0.207 170 K C 2.373 178.970 176.600 -0.004 0.000 1.049 170 K CA 1.260 57.551 56.287 0.005 0.000 0.933 170 K CB -0.111 32.384 32.500 -0.009 0.000 0.714 170 K HN 0.189 nan 8.250 nan 0.000 0.438 171 N N 0.392 119.098 118.700 0.009 0.000 2.223 171 N HA -0.113 4.627 4.740 0.000 0.000 0.185 171 N C 1.428 176.971 175.510 0.055 0.000 1.016 171 N CA 1.216 54.242 53.050 -0.040 0.000 0.863 171 N CB -0.154 38.362 38.487 0.049 0.000 0.983 171 N HN 0.265 nan 8.380 nan 0.000 0.429 172 A N 0.763 123.692 122.820 0.181 0.000 1.858 172 A HA -0.020 4.300 4.320 0.000 0.000 0.216 172 A C 2.284 179.964 177.584 0.160 0.000 1.190 172 A CA 1.914 54.098 52.037 0.245 0.000 0.617 172 A CB -1.204 17.890 19.000 0.157 0.000 0.827 172 A HN 0.302 nan 8.150 nan 0.000 0.443 173 A N -0.774 122.093 122.820 0.078 0.000 1.978 173 A HA -0.177 4.143 4.320 0.000 0.000 0.220 173 A C 2.207 179.804 177.584 0.021 0.000 1.170 173 A CA 1.543 53.606 52.037 0.045 0.000 0.636 173 A CB -0.449 18.564 19.000 0.022 0.000 0.810 173 A HN 0.427 nan 8.150 nan 0.000 0.448 174 R N -1.685 118.797 120.500 -0.030 0.000 2.090 174 R HA -0.077 4.263 4.340 0.000 0.000 0.228 174 R C 1.792 178.034 176.300 -0.096 0.000 1.110 174 R CA 1.330 57.364 56.100 -0.109 0.000 0.973 174 R CB -0.695 29.469 30.300 -0.227 0.000 0.869 174 R HN 0.692 nan 8.270 nan 0.000 0.440 175 Y N 0.586 120.897 120.300 0.017 0.000 2.314 175 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 175 Y C 2.413 178.320 175.900 0.013 0.000 1.129 175 Y CA 0.792 58.901 58.100 0.015 0.000 1.201 175 Y CB -0.532 37.939 38.460 0.019 0.000 0.999 175 Y HN 0.064 nan 8.280 nan 0.000 0.541 176 A N 0.065 122.983 122.820 0.163 0.000 1.969 176 A HA -0.167 4.153 4.320 0.000 0.000 0.218 176 A C 1.887 179.509 177.584 0.063 0.000 1.169 176 A CA 1.394 53.488 52.037 0.096 0.000 0.635 176 A CB -0.446 18.596 19.000 0.070 0.000 0.810 176 A HN 0.350 nan 8.150 nan 0.000 0.445 177 K N -0.546 119.883 120.400 0.047 0.000 2.504 177 K HA 0.082 4.402 4.320 0.000 0.000 0.199 177 K C -0.259 176.359 176.600 0.029 0.000 1.028 177 K CA -0.265 56.037 56.287 0.026 0.000 1.164 177 K CB 0.252 32.756 32.500 0.006 0.000 0.877 177 K HN 0.204 nan 8.250 nan 0.000 0.508 178 R N 0.813 121.348 120.500 0.058 0.000 3.322 178 R HA -0.203 4.137 4.340 0.000 0.000 0.253 178 R C -0.771 175.555 176.300 0.044 0.000 0.987 178 R CA 0.881 57.021 56.100 0.068 0.000 0.666 178 R CB -2.651 27.679 30.300 0.049 0.000 1.072 178 R HN 0.526 nan 8.270 nan 0.000 0.447 179 E N -0.664 119.545 120.200 0.015 0.000 2.446 179 E HA 0.469 4.819 4.350 0.000 0.000 0.251 179 E C -0.151 176.426 176.600 -0.038 0.000 1.087 179 E CA -0.791 55.593 56.400 -0.026 0.000 0.937 179 E CB 0.916 30.574 29.700 -0.069 0.000 1.254 179 E HN 0.050 nan 8.360 nan 0.000 0.479 180 S N 2.309 117.974 115.700 -0.058 0.000 2.078 180 S HA 0.225 4.695 4.470 0.000 0.000 0.168 180 S C -2.251 172.285 174.600 -0.107 0.000 1.542 180 S CA -0.992 57.183 58.200 -0.042 0.000 1.223 180 S CB 0.174 63.382 63.200 0.012 0.000 1.152 180 S HN 0.344 nan 8.310 nan 0.000 0.452 181 P HA 0.022 nan 4.420 nan 0.000 0.267 181 P C -0.355 176.876 177.300 -0.115 0.000 1.200 181 P CA -0.233 62.735 63.100 -0.221 0.000 0.772 181 P CB 0.593 32.068 31.700 -0.376 0.000 0.855 182 Q N 2.262 122.025 119.800 -0.061 0.000 2.311 182 Q HA 0.139 4.479 4.340 0.000 0.000 0.272 182 Q C -1.993 174.013 176.000 0.010 0.000 1.012 182 Q CA -1.218 54.576 55.803 -0.015 0.000 0.891 182 Q CB 0.131 28.862 28.738 -0.010 0.000 1.201 182 Q HN 0.332 nan 8.270 nan 0.000 0.391 183 P HA -0.027 nan 4.420 nan 0.000 0.268 183 P C -0.755 176.605 177.300 0.101 0.000 1.205 183 P CA -0.164 62.992 63.100 0.093 0.000 0.771 183 P CB 0.470 32.213 31.700 0.071 0.000 0.858 184 V N 6.041 126.061 119.914 0.177 0.000 2.557 184 V HA -0.012 4.108 4.120 0.000 0.000 0.301 184 V C -1.710 174.486 176.094 0.170 0.000 1.026 184 V CA -0.785 61.621 62.300 0.177 0.000 1.137 184 V CB -0.704 31.278 31.823 0.266 0.000 0.917 184 V HN 0.635 nan 8.190 nan 0.000 0.484 185 P HA -0.055 nan 4.420 nan 0.000 0.259 185 P C 0.074 177.429 177.300 0.093 0.000 1.155 185 P CA 0.522 63.663 63.100 0.068 0.000 0.759 185 P CB -0.016 31.706 31.700 0.037 0.000 0.753 186 T N 4.890 119.481 114.554 0.062 0.000 2.829 186 T HA 0.123 4.473 4.350 0.000 0.000 0.293 186 T C 0.454 175.184 174.700 0.050 0.000 0.970 186 T CA 0.156 62.286 62.100 0.051 0.000 1.168 186 T CB -0.296 68.580 68.868 0.014 0.000 0.911 186 T HN 0.191 nan 8.240 nan 0.000 0.535 187 L N 4.465 125.730 121.223 0.070 0.000 2.282 187 L HA 0.539 4.879 4.340 0.000 0.000 0.288 187 L C 0.259 177.152 176.870 0.038 0.000 1.033 187 L CA -0.661 54.208 54.840 0.049 0.000 0.807 187 L CB 1.083 43.172 42.059 0.051 0.000 1.209 187 L HN 0.578 nan 8.230 nan 0.000 0.423 188 N N 1.511 120.227 118.700 0.028 0.000 2.425 188 N HA 0.274 5.014 4.740 0.000 0.000 0.289 188 N C -1.892 173.634 175.510 0.027 0.000 1.074 188 N CA -0.515 52.550 53.050 0.025 0.000 0.905 188 N CB 1.808 40.304 38.487 0.016 0.000 1.586 188 N HN 0.402 nan 8.380 nan 0.000 0.490 189 D N 2.104 122.525 120.400 0.035 0.000 2.469 189 D HA 0.129 4.769 4.640 0.000 0.000 0.251 189 D C 0.806 177.131 176.300 0.043 0.000 1.173 189 D CA -0.324 53.701 54.000 0.042 0.000 0.882 189 D CB 1.276 42.111 40.800 0.058 0.000 1.129 189 D HN 0.663 nan 8.370 nan 0.000 0.549 190 Q N 2.624 122.443 119.800 0.031 0.000 2.325 190 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 190 Q C 0.714 176.733 176.000 0.030 0.000 0.988 190 Q CA 0.961 56.780 55.803 0.026 0.000 0.887 190 Q CB -0.033 28.716 28.738 0.018 0.000 0.915 190 Q HN 0.402 nan 8.270 nan 0.000 0.440 191 M N -0.326 119.297 119.600 0.038 0.000 2.371 191 M HA 0.264 4.745 4.480 0.000 0.000 0.246 191 M C 1.729 178.066 176.300 0.062 0.000 1.103 191 M CA 0.353 55.673 55.300 0.034 0.000 1.010 191 M CB -0.125 32.488 32.600 0.021 0.000 1.457 191 M HN 0.341 nan 8.290 nan 0.000 0.486 192 A N 1.236 124.116 122.820 0.100 0.000 1.865 192 A HA -0.214 4.106 4.320 0.000 0.000 0.217 192 A C 2.347 180.043 177.584 0.186 0.000 1.191 192 A CA 2.154 54.302 52.037 0.184 0.000 0.623 192 A CB -0.641 18.441 19.000 0.136 0.000 0.826 192 A HN 0.503 nan 8.150 nan 0.000 0.444 193 R N -0.149 120.415 120.500 0.107 0.000 2.070 193 R HA -0.097 4.243 4.340 0.000 0.000 0.233 193 R C -0.843 175.486 176.300 0.048 0.000 1.137 193 R CA 1.761 57.911 56.100 0.084 0.000 0.945 193 R CB -1.371 28.961 30.300 0.054 0.000 0.845 193 R HN 0.345 nan 8.270 nan 0.000 0.430 194 P HA -0.192 nan 4.420 nan 0.000 0.217 194 P C 0.574 177.835 177.300 -0.064 0.000 1.148 194 P CA 1.684 64.775 63.100 -0.015 0.000 0.834 194 P CB -0.009 31.682 31.700 -0.014 0.000 0.783 195 K N -2.585 117.746 120.400 -0.117 0.000 2.242 195 K HA 0.009 4.329 4.320 0.000 0.000 0.200 195 K C 0.898 177.208 176.600 -0.483 0.000 1.050 195 K CA 0.805 56.883 56.287 -0.349 0.000 0.981 195 K CB 0.174 32.361 32.500 -0.522 0.000 0.795 195 K HN 0.096 nan 8.250 nan 0.000 0.477 196 Y N -0.311 120.004 120.300 0.024 0.000 2.471 196 Y HA 0.195 4.745 4.550 0.000 0.000 0.249 196 Y C 1.820 177.740 175.900 0.033 0.000 1.116 196 Y CA -0.414 57.704 58.100 0.030 0.000 1.240 196 Y CB 0.330 38.811 38.460 0.035 0.000 1.251 196 Y HN 0.063 nan 8.280 nan 0.000 0.527 197 Q N 1.289 121.177 119.800 0.147 0.000 2.061 197 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 197 Q C 2.340 178.394 176.000 0.090 0.000 0.984 197 Q CA 2.166 58.031 55.803 0.104 0.000 0.846 197 Q CB -0.092 28.686 28.738 0.067 0.000 0.902 197 Q HN 0.468 nan 8.270 nan 0.000 0.421 198 A N 0.963 123.825 122.820 0.070 0.000 1.902 198 A HA -0.237 4.083 4.320 0.000 0.000 0.217 198 A C 2.035 179.669 177.584 0.083 0.000 1.181 198 A CA 1.776 53.850 52.037 0.062 0.000 0.623 198 A CB -0.608 18.415 19.000 0.038 0.000 0.818 198 A HN 0.418 nan 8.150 nan 0.000 0.443 199 K N -0.351 120.113 120.400 0.108 0.000 2.025 199 K HA -0.133 4.187 4.320 0.000 0.000 0.207 199 K C 2.389 179.069 176.600 0.135 0.000 1.049 199 K CA 1.513 57.877 56.287 0.128 0.000 0.933 199 K CB -0.255 32.356 32.500 0.185 0.000 0.714 199 K HN 0.436 nan 8.250 nan 0.000 0.438 200 S N 0.226 116.014 115.700 0.146 0.000 2.365 200 S HA -0.211 4.259 4.470 0.000 0.000 0.225 200 S C 2.029 176.711 174.600 0.137 0.000 1.039 200 S CA 1.578 59.856 58.200 0.131 0.000 1.033 200 S CB -0.434 62.833 63.200 0.111 0.000 0.887 200 S HN 0.465 nan 8.310 nan 0.000 0.447 201 A N 1.386 124.276 122.820 0.118 0.000 1.908 201 A HA -0.010 4.310 4.320 0.000 0.000 0.218 201 A C 2.208 179.879 177.584 0.145 0.000 1.181 201 A CA 1.661 53.775 52.037 0.129 0.000 0.627 201 A CB -0.836 18.220 19.000 0.093 0.000 0.818 201 A HN 0.662 nan 8.150 nan 0.000 0.445 202 I N -0.412 120.227 120.570 0.114 0.000 2.179 202 I HA -0.253 3.917 4.170 0.000 0.000 0.242 202 I C 2.375 178.557 176.117 0.109 0.000 1.088 202 I CA 1.127 62.485 61.300 0.097 0.000 1.357 202 I CB -0.410 37.637 38.000 0.078 0.000 1.051 202 I HN 0.294 nan 8.210 nan 0.000 0.409 203 L N -0.177 121.123 121.223 0.128 0.000 2.046 203 L HA -0.269 4.071 4.340 0.000 0.000 0.208 203 L C 2.769 179.735 176.870 0.161 0.000 1.077 203 L CA 1.466 56.387 54.840 0.135 0.000 0.747 203 L CB -0.983 41.160 42.059 0.141 0.000 0.896 203 L HN 0.408 nan 8.230 nan 0.000 0.432 204 H N 0.434 119.559 119.070 0.091 0.000 2.389 204 H HA -0.137 4.419 4.556 0.000 0.000 0.299 204 H C 2.345 177.723 175.328 0.083 0.000 1.081 204 H CA 1.342 57.445 56.048 0.091 0.000 1.345 204 H CB 0.353 30.164 29.762 0.082 0.000 1.393 204 H HN 0.198 nan 8.280 nan 0.000 0.520 205 I N 1.292 121.890 120.570 0.047 0.000 2.208 205 I HA -0.276 3.894 4.170 0.000 0.000 0.245 205 I C 2.334 178.428 176.117 -0.038 0.000 1.097 205 I CA 1.333 62.626 61.300 -0.011 0.000 1.363 205 I CB -0.609 37.415 38.000 0.039 0.000 1.051 205 I HN 0.285 nan 8.210 nan 0.000 0.413 206 K N 0.435 120.847 120.400 0.020 0.000 2.057 206 K HA -0.211 4.109 4.320 0.000 0.000 0.206 206 K C 2.017 178.685 176.600 0.114 0.000 1.050 206 K CA 1.348 57.669 56.287 0.056 0.000 0.935 206 K CB -0.166 32.395 32.500 0.101 0.000 0.715 206 K HN 0.317 nan 8.250 nan 0.000 0.439 207 E N 0.738 121.002 120.200 0.108 0.000 2.106 207 E HA -0.134 4.216 4.350 0.000 0.000 0.192 207 E C 1.456 178.123 176.600 0.112 0.000 0.984 207 E CA 1.438 57.950 56.400 0.187 0.000 0.806 207 E CB 0.084 29.855 29.700 0.118 0.000 0.750 207 E HN 0.110 nan 8.360 nan 0.000 0.458 208 T N 1.219 115.706 114.554 -0.113 0.000 2.897 208 T HA -0.104 4.246 4.350 0.000 0.000 0.271 208 T C 1.386 176.034 174.700 -0.086 0.000 1.084 208 T CA 0.919 62.933 62.100 -0.143 0.000 1.123 208 T CB -0.059 68.653 68.868 -0.260 0.000 0.865 208 T HN 0.088 nan 8.240 nan 0.000 0.496 209 K N 0.757 121.072 120.400 -0.142 0.000 2.362 209 K HA 0.007 4.327 4.320 0.000 0.000 0.200 209 K C 0.701 177.063 176.600 -0.398 0.000 1.046 209 K CA 0.850 56.960 56.287 -0.295 0.000 0.952 209 K CB -0.268 31.975 32.500 -0.428 0.000 0.753 209 K HN 0.549 nan 8.250 nan 0.000 0.466 210 Y N 0.045 120.360 120.300 0.025 0.000 2.571 210 Y HA 0.127 4.677 4.550 0.000 0.000 0.275 210 Y C 0.470 176.440 175.900 0.117 0.000 1.179 210 Y CA -0.549 57.595 58.100 0.074 0.000 1.242 210 Y CB 0.358 38.870 38.460 0.087 0.000 1.126 210 Y HN -0.349 nan 8.280 nan 0.000 0.524 211 V N 1.503 121.502 119.914 0.142 0.000 2.530 211 V HA 0.228 4.348 4.120 0.000 0.000 0.282 211 V C -0.038 176.126 176.094 0.117 0.000 1.048 211 V CA -0.608 61.775 62.300 0.138 0.000 0.997 211 V CB 1.336 33.194 31.823 0.058 0.000 0.987 211 V HN -0.076 nan 8.190 nan 0.000 0.477 212 V N 4.071 124.081 119.914 0.159 0.000 2.409 212 V HA 0.269 4.389 4.120 0.000 0.000 0.290 212 V C 0.232 176.362 176.094 0.060 0.000 1.017 212 V CA -0.640 61.706 62.300 0.076 0.000 0.841 212 V CB 1.721 33.555 31.823 0.017 0.000 1.003 212 V HN 0.909 nan 8.190 nan 0.000 0.426 213 T N 3.668 118.236 114.554 0.024 0.000 2.928 213 T HA 0.381 4.731 4.350 0.000 0.000 0.305 213 T C 1.385 176.090 174.700 0.007 0.000 1.035 213 T CA 1.313 63.420 62.100 0.012 0.000 1.145 213 T CB 0.749 69.613 68.868 -0.006 0.000 0.963 213 T HN 1.488 nan 8.240 nan 0.000 0.545 214 G N 2.752 111.561 108.800 0.014 0.000 2.245 214 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 214 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 214 G C 0.242 175.147 174.900 0.008 0.000 0.985 214 G CA 0.506 45.611 45.100 0.008 0.000 0.625 214 G HN 0.764 nan 8.290 nan 0.000 0.536 215 K N 1.603 122.009 120.400 0.010 0.000 2.292 215 K HA 0.214 4.534 4.320 0.000 0.000 0.290 215 K C 0.371 177.017 176.600 0.076 0.000 1.083 215 K CA -0.593 55.678 56.287 -0.027 0.000 0.918 215 K CB -0.060 32.344 32.500 -0.160 0.000 1.089 215 K HN 0.293 nan 8.250 nan 0.000 0.473 216 N N 4.393 123.127 118.700 0.057 0.000 2.416 216 N HA 0.060 4.800 4.740 0.000 0.000 0.246 216 N C -2.415 173.216 175.510 0.202 0.000 1.260 216 N CA -0.948 52.164 53.050 0.105 0.000 0.897 216 N CB 0.209 38.729 38.487 0.055 0.000 1.110 216 N HN 0.412 nan 8.380 nan 0.000 0.439 217 P HA -0.039 nan 4.420 nan 0.000 0.269 217 P C -0.428 177.002 177.300 0.217 0.000 1.205 217 P CA 0.480 63.703 63.100 0.206 0.000 0.780 217 P CB 0.504 32.249 31.700 0.076 0.000 0.858 218 Q N 1.374 121.317 119.800 0.239 0.000 2.310 218 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 218 Q C -0.436 175.608 176.000 0.073 0.000 1.025 218 Q CA -0.569 55.341 55.803 0.178 0.000 0.772 218 Q CB 2.113 31.026 28.738 0.292 0.000 1.253 218 Q HN 0.466 nan 8.270 nan 0.000 0.450 219 E N 2.556 122.781 120.200 0.041 0.000 2.398 219 E HA 0.280 4.630 4.350 0.000 0.000 0.263 219 E C -0.847 175.754 176.600 0.001 0.000 1.046 219 E CA -0.022 56.383 56.400 0.009 0.000 0.908 219 E CB 0.674 30.378 29.700 0.008 0.000 0.963 219 E HN 0.400 nan 8.360 nan 0.000 0.431 220 L N 3.315 124.525 121.223 -0.021 0.000 2.354 220 L HA 0.515 4.855 4.340 0.000 0.000 0.269 220 L C 0.029 176.882 176.870 -0.028 0.000 1.005 220 L CA -0.920 53.899 54.840 -0.034 0.000 0.819 220 L CB 1.847 43.863 42.059 -0.072 0.000 1.311 220 L HN 0.462 nan 8.230 nan 0.000 0.423 221 R N 1.614 122.098 120.500 -0.027 0.000 2.215 221 R HA 0.385 4.725 4.340 0.000 0.000 0.337 221 R C -1.130 175.165 176.300 -0.008 0.000 1.010 221 R CA -0.566 55.528 56.100 -0.010 0.000 0.871 221 R CB 1.162 31.460 30.300 -0.002 0.000 1.134 221 R HN 0.451 nan 8.270 nan 0.000 0.477 222 V N 5.378 125.305 119.914 0.021 0.000 2.359 222 V HA 0.093 4.213 4.120 0.000 0.000 0.248 222 V C 1.063 177.226 176.094 0.114 0.000 1.091 222 V CA -0.095 62.255 62.300 0.083 0.000 1.103 222 V CB -0.145 31.753 31.823 0.125 0.000 1.176 222 V HN 0.828 nan 8.190 nan 0.000 0.488 223 A N 0.000 122.890 122.820 0.116 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.105 52.037 0.114 0.000 0.836 223 A CB 0.000 19.055 19.000 0.091 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486