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 3mal_1_A DATA FIRST_RESID 35 DATA SEQUENCE VEITYGSAIK LMHEKTKFRL HSHDVPYGSG SGQQSVTGFP GVVDSNSYWI DATA SEQUENCE VKPVPGTTEK QGDAVKSGAT IRLQHMKTRK WLHSHLHASP ISGNLEVSCF DATA SEQUENCE GDDTNSDTGD HWKLIIEGSG KTWKQDQRVR LQHIDTSGYL HSHDKKYQRI DATA SEQUENCE AGGQQEVCGI REKKADNIWL AAEGVYLPLN E 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 175.839 176.094 -0.425 0.000 1.182 35 V CA 0.000 62.156 62.300 -0.240 0.000 1.235 35 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 36 E N 1.956 121.991 120.200 -0.275 0.000 2.324 36 E HA 0.474 4.821 4.350 -0.006 0.000 0.271 36 E C -0.592 175.779 176.600 -0.382 0.000 1.028 36 E CA -0.097 56.150 56.400 -0.255 0.000 0.890 36 E CB 1.550 31.186 29.700 -0.107 0.000 1.004 36 E HN 0.574 nan 8.360 nan 0.000 0.431 37 I N 3.698 124.010 120.570 -0.431 0.000 2.312 37 I HA 0.069 4.235 4.170 -0.006 0.000 0.291 37 I C 0.663 176.654 176.117 -0.209 0.000 1.031 37 I CA -0.220 60.800 61.300 -0.466 0.000 1.293 37 I CB 0.716 38.252 38.000 -0.773 0.000 1.403 37 I HN 0.467 nan 8.210 nan 0.000 0.484 38 T N 2.194 116.691 114.554 -0.094 0.000 2.945 38 T HA 0.472 4.818 4.350 -0.006 0.000 0.286 38 T C -0.309 174.371 174.700 -0.033 0.000 1.025 38 T CA -0.736 61.336 62.100 -0.046 0.000 1.039 38 T CB 0.916 69.814 68.868 0.051 0.000 1.068 38 T HN 0.194 nan 8.240 nan 0.000 0.497 39 Y N 0.541 120.907 120.300 0.109 0.000 2.597 39 Y HA 0.354 4.900 4.550 -0.006 0.000 0.336 39 Y C 1.929 177.889 175.900 0.100 0.000 1.216 39 Y CA 1.301 59.473 58.100 0.120 0.000 1.463 39 Y CB 0.162 38.688 38.460 0.111 0.000 1.303 39 Y HN 1.175 nan 8.280 nan 0.000 0.576 40 G N 1.016 109.973 108.800 0.262 0.000 2.195 40 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.246 40 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.246 40 G C 0.135 175.097 174.900 0.103 0.000 0.984 40 G CA 0.035 45.233 45.100 0.163 0.000 0.633 40 G HN 0.572 nan 8.290 nan 0.000 0.525 41 S N 0.529 116.292 115.700 0.105 0.000 2.592 41 S HA 0.664 5.130 4.470 -0.006 0.000 0.271 41 S C 0.568 175.199 174.600 0.051 0.000 1.326 41 S CA 0.310 58.553 58.200 0.071 0.000 1.024 41 S CB 1.619 64.907 63.200 0.147 0.000 0.921 41 S HN 1.541 nan 8.310 nan 0.000 0.527 42 A N 2.549 125.354 122.820 -0.025 0.000 2.292 42 A HA 0.746 5.063 4.320 -0.006 0.000 0.319 42 A C -0.099 177.543 177.584 0.096 0.000 1.206 42 A CA -0.778 51.262 52.037 0.005 0.000 0.835 42 A CB -0.117 18.769 19.000 -0.189 0.000 1.164 42 A HN 0.849 nan 8.150 nan 0.000 0.505 43 I N -1.090 119.639 120.570 0.266 0.000 2.934 43 I HA 0.656 4.823 4.170 -0.006 0.000 0.306 43 I C -0.717 175.562 176.117 0.270 0.000 1.110 43 I CA -1.074 60.371 61.300 0.242 0.000 1.019 43 I CB 2.304 40.373 38.000 0.115 0.000 1.227 43 I HN 0.450 nan 8.210 nan 0.000 0.434 44 K N 2.982 123.446 120.400 0.107 0.000 2.118 44 K HA 0.645 4.961 4.320 -0.006 0.000 0.254 44 K C -1.442 175.254 176.600 0.160 0.000 0.961 44 K CA -0.850 55.486 56.287 0.081 0.000 0.876 44 K CB 2.386 34.832 32.500 -0.090 0.000 1.077 44 K HN 0.460 nan 8.250 nan 0.000 0.440 45 L N 3.048 124.390 121.223 0.200 0.000 2.342 45 L HA 0.395 4.731 4.340 -0.006 0.000 0.276 45 L C -0.889 176.246 176.870 0.443 0.000 0.997 45 L CA -0.214 54.771 54.840 0.242 0.000 0.838 45 L CB 1.408 43.466 42.059 -0.001 0.000 1.224 45 L HN 0.635 nan 8.230 nan 0.000 0.416 46 M N 3.571 123.432 119.600 0.434 0.000 2.209 46 M HA 0.298 4.774 4.480 -0.006 0.000 0.355 46 M C -0.824 175.662 176.300 0.310 0.000 1.171 46 M CA -0.790 54.733 55.300 0.372 0.000 1.069 46 M CB 0.902 33.622 32.600 0.200 0.000 1.622 46 M HN 0.712 nan 8.290 nan 0.000 0.459 47 H N 3.408 122.398 119.070 -0.133 0.000 3.026 47 H HA -0.003 4.548 4.556 -0.008 0.000 0.289 47 H C 0.825 175.915 175.328 -0.397 0.000 1.022 47 H CA 1.087 56.637 56.048 -0.831 0.000 1.477 47 H CB 0.612 29.885 29.762 -0.816 0.000 1.510 47 H HN 0.848 nan 8.280 nan 0.000 0.535 48 E N 3.618 123.402 120.200 -0.694 0.000 2.085 48 E HA -0.260 4.086 4.350 -0.006 0.000 0.194 48 E C 1.411 177.769 176.600 -0.402 0.000 0.994 48 E CA 1.301 57.454 56.400 -0.411 0.000 0.801 48 E CB 0.212 29.719 29.700 -0.321 0.000 0.743 48 E HN 0.507 nan 8.360 nan 0.000 0.453 49 K N -0.259 119.746 120.400 -0.659 0.000 2.007 49 K HA -0.075 4.241 4.320 -0.006 0.000 0.206 49 K C 2.125 178.629 176.600 -0.160 0.000 1.047 49 K CA 2.038 58.097 56.287 -0.379 0.000 0.937 49 K CB -0.315 31.937 32.500 -0.413 0.000 0.718 49 K HN 0.290 nan 8.250 nan 0.000 0.438 50 T N -2.295 112.245 114.554 -0.023 0.000 3.037 50 T HA 0.157 4.503 4.350 -0.006 0.000 0.251 50 T C 0.295 175.154 174.700 0.264 0.000 1.079 50 T CA -0.016 62.161 62.100 0.129 0.000 1.067 50 T CB 0.142 69.045 68.868 0.058 0.000 0.948 50 T HN 0.113 nan 8.240 nan 0.000 0.496 51 K N -0.288 120.219 120.400 0.177 0.000 3.547 51 K HA -0.132 4.184 4.320 -0.006 0.000 0.309 51 K C -0.391 176.377 176.600 0.280 0.000 1.324 51 K CA 0.471 56.865 56.287 0.177 0.000 0.988 51 K CB -2.624 29.943 32.500 0.112 0.000 1.261 51 K HN 0.489 nan 8.250 nan 0.000 0.444 52 F N 1.516 121.509 119.950 0.071 0.000 2.450 52 F HA 0.235 4.759 4.527 -0.005 0.000 0.339 52 F C 1.388 177.310 175.800 0.204 0.000 1.146 52 F CA -0.134 57.927 58.000 0.101 0.000 1.267 52 F CB 0.400 39.439 39.000 0.064 0.000 1.178 52 F HN -0.183 nan 8.300 nan 0.000 0.585 53 R N 1.591 122.314 120.500 0.372 0.000 2.407 53 R HA 0.447 4.784 4.340 -0.006 0.000 0.303 53 R C -1.163 175.432 176.300 0.491 0.000 0.981 53 R CA -0.983 55.358 56.100 0.401 0.000 0.905 53 R CB 0.897 31.369 30.300 0.288 0.000 1.099 53 R HN 0.463 nan 8.270 nan 0.000 0.459 54 L N 3.896 125.409 121.223 0.483 0.000 2.559 54 L HA 0.044 4.380 4.340 -0.006 0.000 0.274 54 L C -0.461 176.791 176.870 0.636 0.000 1.205 54 L CA 1.186 56.250 54.840 0.372 0.000 0.907 54 L CB -0.176 41.801 42.059 -0.137 0.000 1.153 54 L HN 0.583 nan 8.230 nan 0.000 0.490 55 H N 3.789 123.115 119.070 0.427 0.000 2.996 55 H HA 0.530 5.082 4.556 -0.005 0.000 0.368 55 H C -1.628 173.707 175.328 0.012 0.000 1.185 55 H CA -0.395 55.789 56.048 0.227 0.000 1.160 55 H CB 1.992 31.823 29.762 0.115 0.000 1.820 55 H HN 0.659 nan 8.280 nan 0.000 0.547 56 S N 1.993 117.182 115.700 -0.852 0.000 2.806 56 S HA 0.687 5.153 4.470 -0.006 0.000 0.306 56 S C -1.516 172.466 174.600 -1.029 0.000 1.167 56 S CA -0.314 57.268 58.200 -1.030 0.000 0.847 56 S CB 1.497 64.033 63.200 -1.107 0.000 1.216 56 S HN 0.951 nan 8.310 nan 0.000 0.532 57 H N -0.945 117.813 119.070 -0.520 0.000 2.894 57 H HA 0.260 4.812 4.556 -0.006 0.000 0.282 57 H C -1.767 173.446 175.328 -0.192 0.000 1.448 57 H CA -0.785 55.100 56.048 -0.271 0.000 1.158 57 H CB 0.473 30.137 29.762 -0.164 0.000 1.818 57 H HN 0.477 nan 8.280 nan 0.000 0.493 58 D N 1.371 121.764 120.400 -0.011 0.000 2.994 58 D HA 0.245 4.881 4.640 -0.006 0.000 0.240 58 D C -1.009 175.209 176.300 -0.137 0.000 1.195 58 D CA 0.137 54.093 54.000 -0.072 0.000 0.957 58 D CB -0.102 40.663 40.800 -0.059 0.000 1.105 58 D HN 0.428 nan 8.370 nan 0.000 0.477 59 V N 1.820 121.618 119.914 -0.194 0.000 2.777 59 V HA 0.523 4.639 4.120 -0.006 0.000 0.306 59 V C -2.676 173.294 176.094 -0.208 0.000 1.112 59 V CA -1.834 60.325 62.300 -0.236 0.000 0.917 59 V CB 2.647 34.247 31.823 -0.372 0.000 1.018 59 V HN 0.076 nan 8.190 nan 0.000 0.426 60 P HA 0.353 nan 4.420 nan 0.000 0.281 60 P C -1.216 176.013 177.300 -0.119 0.000 1.264 60 P CA -0.302 62.727 63.100 -0.118 0.000 0.824 60 P CB 0.692 32.376 31.700 -0.028 0.000 1.092 61 Y N -0.563 119.750 120.300 0.021 0.000 2.480 61 Y HA 0.229 4.775 4.550 -0.007 0.000 0.338 61 Y C 2.199 178.105 175.900 0.009 0.000 1.220 61 Y CA 1.034 59.147 58.100 0.022 0.000 1.430 61 Y CB -0.264 38.229 38.460 0.056 0.000 1.311 61 Y HN 0.496 nan 8.280 nan 0.000 0.575 62 G N 0.585 109.503 108.800 0.197 0.000 2.408 62 G HA2 -0.002 3.955 3.960 -0.006 0.000 0.215 62 G HA3 -0.002 3.955 3.960 -0.006 0.000 0.215 62 G C 0.618 175.574 174.900 0.094 0.000 1.156 62 G CA 0.742 45.908 45.100 0.111 0.000 0.793 62 G HN 0.531 nan 8.290 nan 0.000 0.535 63 S N -1.802 113.956 115.700 0.097 0.000 3.206 63 S HA 0.644 5.111 4.470 -0.006 0.000 0.261 63 S C 1.233 175.825 174.600 -0.013 0.000 1.020 63 S CA 0.140 58.365 58.200 0.042 0.000 1.078 63 S CB 0.500 63.724 63.200 0.040 0.000 1.301 63 S HN 1.034 nan 8.310 nan 0.000 0.677 64 G N 1.941 110.717 108.800 -0.040 0.000 2.685 64 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.329 64 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.329 64 G C 1.106 175.753 174.900 -0.421 0.000 1.271 64 G CA 1.520 46.544 45.100 -0.127 0.000 1.003 64 G HN 1.419 nan 8.290 nan 0.000 0.549 65 S N 0.544 115.841 115.700 -0.672 0.000 2.527 65 S HA 0.367 4.833 4.470 -0.006 0.000 0.222 65 S C 2.414 176.927 174.600 -0.146 0.000 0.985 65 S CA 1.369 59.145 58.200 -0.707 0.000 0.921 65 S CB 0.078 63.012 63.200 -0.444 0.000 0.772 65 S HN 2.799 nan 8.310 nan 0.000 0.529 66 G N 0.880 109.680 108.800 -0.000 0.000 2.166 66 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.260 66 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.260 66 G C -0.022 174.954 174.900 0.127 0.000 0.986 66 G CA 0.646 45.798 45.100 0.088 0.000 0.683 66 G HN 0.638 nan 8.290 nan 0.000 0.527 67 Q N -0.593 119.330 119.800 0.205 0.000 2.407 67 Q HA 0.432 4.769 4.340 -0.006 0.000 0.214 67 Q C 0.729 176.805 176.000 0.128 0.000 1.043 67 Q CA -0.432 55.487 55.803 0.194 0.000 0.983 67 Q CB 0.438 29.348 28.738 0.287 0.000 1.211 67 Q HN 0.486 nan 8.270 nan 0.000 0.564 68 Q N 0.984 120.814 119.800 0.050 0.000 2.286 68 Q HA 0.017 4.353 4.340 -0.006 0.000 0.290 68 Q C -0.778 175.126 176.000 -0.159 0.000 1.049 68 Q CA -0.301 55.468 55.803 -0.056 0.000 0.923 68 Q CB 0.574 29.292 28.738 -0.034 0.000 1.183 68 Q HN 0.619 nan 8.270 nan 0.000 0.383 69 S N 2.051 117.508 115.700 -0.405 0.000 2.617 69 S HA 0.577 5.043 4.470 -0.006 0.000 0.269 69 S C -0.342 174.134 174.600 -0.207 0.000 1.292 69 S CA -0.915 56.804 58.200 -0.802 0.000 1.010 69 S CB 1.650 64.246 63.200 -1.008 0.000 0.944 69 S HN 0.430 nan 8.310 nan 0.000 0.536 70 V N 1.845 121.741 119.914 -0.031 0.000 2.709 70 V HA 0.797 4.913 4.120 -0.006 0.000 0.308 70 V C 0.186 176.432 176.094 0.253 0.000 1.062 70 V CA -0.237 62.137 62.300 0.124 0.000 0.901 70 V CB 1.895 33.846 31.823 0.214 0.000 1.003 70 V HN 1.299 nan 8.190 nan 0.000 0.425 71 T N 0.568 115.287 114.554 0.276 0.000 2.812 71 T HA 0.746 5.092 4.350 -0.006 0.000 0.294 71 T C -0.088 174.859 174.700 0.411 0.000 1.159 71 T CA -0.352 61.985 62.100 0.394 0.000 1.008 71 T CB 1.860 70.979 68.868 0.419 0.000 1.289 71 T HN 1.006 nan 8.240 nan 0.000 0.514 72 G N 0.274 109.324 108.800 0.416 0.000 2.325 72 G HA2 0.560 4.517 3.960 -0.006 0.000 0.298 72 G HA3 0.560 4.517 3.960 -0.006 0.000 0.298 72 G C -1.497 173.744 174.900 0.568 0.000 1.134 72 G CA -0.537 44.853 45.100 0.483 0.000 0.876 72 G HN 0.641 nan 8.290 nan 0.000 0.452 73 F N 5.390 125.481 119.950 0.234 0.000 2.467 73 F HA 0.527 5.051 4.527 -0.004 0.000 0.336 73 F C -1.619 173.989 175.800 -0.321 0.000 1.123 73 F CA -2.530 55.415 58.000 -0.092 0.000 0.964 73 F CB 3.270 42.068 39.000 -0.336 0.000 1.136 73 F HN 0.320 nan 8.300 nan 0.000 0.447 74 P HA 0.122 nan 4.420 nan 0.000 0.226 74 P C 0.541 177.506 177.300 -0.559 0.000 1.161 74 P CA 0.458 62.860 63.100 -1.165 0.000 0.804 74 P CB 0.215 31.009 31.700 -1.510 0.000 0.829 75 G N 0.520 109.002 108.800 -0.529 0.000 2.441 75 G HA2 0.215 4.171 3.960 -0.006 0.000 0.243 75 G HA3 0.215 4.171 3.960 -0.006 0.000 0.243 75 G C 1.190 176.152 174.900 0.102 0.000 1.281 75 G CA -0.387 44.641 45.100 -0.119 0.000 0.854 75 G HN -0.077 nan 8.290 nan 0.000 0.560 76 V N 1.929 121.869 119.914 0.043 0.000 2.358 76 V HA -0.100 4.016 4.120 -0.006 0.000 0.246 76 V C 1.653 177.785 176.094 0.063 0.000 1.047 76 V CA 1.600 63.927 62.300 0.044 0.000 1.035 76 V CB -0.271 31.562 31.823 0.018 0.000 0.658 76 V HN 0.555 nan 8.190 nan 0.000 0.452 77 V N 1.384 121.347 119.914 0.081 0.000 2.334 77 V HA 0.621 4.738 4.120 -0.006 0.000 0.267 77 V C -1.086 175.052 176.094 0.073 0.000 1.040 77 V CA -0.095 62.245 62.300 0.067 0.000 0.866 77 V CB 0.842 32.694 31.823 0.049 0.000 1.019 77 V HN 0.589 nan 8.190 nan 0.000 0.468 78 D N 3.395 123.803 120.400 0.014 0.000 2.300 78 D HA 0.221 4.857 4.640 -0.006 0.000 0.218 78 D C 0.825 177.072 176.300 -0.089 0.000 1.326 78 D CA 0.352 54.302 54.000 -0.084 0.000 0.942 78 D CB 1.477 42.131 40.800 -0.243 0.000 1.495 78 D HN 0.590 nan 8.370 nan 0.000 0.545 79 S N 2.721 118.392 115.700 -0.048 0.000 2.419 79 S HA -0.148 4.318 4.470 -0.006 0.000 0.233 79 S C 1.504 176.024 174.600 -0.132 0.000 1.016 79 S CA 0.485 58.684 58.200 -0.001 0.000 0.974 79 S CB -0.129 63.045 63.200 -0.043 0.000 0.786 79 S HN 0.467 nan 8.310 nan 0.000 0.492 80 N N 1.678 120.255 118.700 -0.203 0.000 2.609 80 N HA 0.103 4.840 4.740 -0.006 0.000 0.190 80 N C 0.843 176.209 175.510 -0.239 0.000 1.157 80 N CA 0.658 53.543 53.050 -0.274 0.000 0.918 80 N CB -0.365 37.919 38.487 -0.339 0.000 0.978 80 N HN 0.461 nan 8.380 nan 0.000 0.448 81 S N -0.728 114.854 115.700 -0.197 0.000 2.575 81 S HA 0.140 4.607 4.470 -0.006 0.000 0.215 81 S C 0.073 174.537 174.600 -0.227 0.000 0.966 81 S CA -0.279 57.858 58.200 -0.105 0.000 0.911 81 S CB 0.135 63.290 63.200 -0.076 0.000 0.780 81 S HN 0.280 nan 8.310 nan 0.000 0.514 82 Y N 0.394 120.514 120.300 -0.299 0.000 2.308 82 Y HA 0.366 4.914 4.550 -0.005 0.000 0.329 82 Y C -0.447 175.125 175.900 -0.546 0.000 1.111 82 Y CA -0.800 57.141 58.100 -0.264 0.000 1.179 82 Y CB 0.779 39.095 38.460 -0.241 0.000 1.201 82 Y HN 0.171 nan 8.280 nan 0.000 0.483 83 W N 4.223 125.605 121.300 0.138 0.000 2.915 83 W HA 0.532 5.188 4.660 -0.006 0.000 0.337 83 W C -1.415 175.149 176.519 0.074 0.000 1.102 83 W CA -0.722 56.669 57.345 0.076 0.000 1.224 83 W CB 1.082 30.588 29.460 0.076 0.000 1.416 83 W HN 0.087 nan 8.180 nan 0.000 0.503 84 I N 3.603 124.319 120.570 0.243 0.000 2.331 84 I HA 0.193 4.359 4.170 -0.006 0.000 0.292 84 I C 0.025 176.309 176.117 0.277 0.000 0.998 84 I CA -1.091 60.322 61.300 0.188 0.000 1.267 84 I CB 0.618 38.674 38.000 0.092 0.000 1.386 84 I HN 0.078 nan 8.210 nan 0.000 0.476 85 V N 7.950 128.020 119.914 0.259 0.000 2.470 85 V HA 0.228 4.344 4.120 -0.006 0.000 0.276 85 V C 0.487 176.820 176.094 0.400 0.000 1.040 85 V CA -0.340 62.150 62.300 0.317 0.000 1.008 85 V CB 0.177 32.136 31.823 0.227 0.000 0.990 85 V HN 0.662 nan 8.190 nan 0.000 0.477 86 K N 6.444 127.131 120.400 0.478 0.000 2.435 86 K HA 0.573 4.889 4.320 -0.006 0.000 0.251 86 K C -2.710 174.138 176.600 0.414 0.000 0.954 86 K CA -1.834 54.737 56.287 0.475 0.000 0.820 86 K CB 2.949 35.723 32.500 0.457 0.000 1.292 86 K HN 0.341 nan 8.250 nan 0.000 0.436 87 P HA 0.045 nan 4.420 nan 0.000 0.277 87 P C -0.370 176.879 177.300 -0.086 0.000 1.271 87 P CA -0.567 62.453 63.100 -0.132 0.000 0.795 87 P CB 0.555 31.963 31.700 -0.486 0.000 1.101 88 V N -2.452 117.355 119.914 -0.178 0.000 2.649 88 V HA 0.208 4.325 4.120 -0.006 0.000 0.292 88 V C -1.463 174.548 176.094 -0.139 0.000 1.055 88 V CA -1.539 60.617 62.300 -0.241 0.000 1.023 88 V CB 0.142 31.700 31.823 -0.442 0.000 0.992 88 V HN 0.423 nan 8.190 nan 0.000 0.480 89 P HA -0.050 nan 4.420 nan 0.000 0.221 89 P C 1.430 178.703 177.300 -0.045 0.000 1.145 89 P CA 1.825 64.894 63.100 -0.052 0.000 0.795 89 P CB -0.088 31.592 31.700 -0.033 0.000 0.775 90 G N -0.269 108.502 108.800 -0.049 0.000 2.534 90 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.217 90 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.217 90 G C 0.756 175.629 174.900 -0.045 0.000 1.128 90 G CA 0.835 45.912 45.100 -0.038 0.000 0.784 90 G HN 0.445 nan 8.290 nan 0.000 0.542 91 T N -3.346 111.168 114.554 -0.067 0.000 2.923 91 T HA 0.438 4.784 4.350 -0.006 0.000 0.281 91 T C 1.576 176.231 174.700 -0.075 0.000 0.995 91 T CA 0.395 62.450 62.100 -0.075 0.000 0.985 91 T CB 1.454 70.259 68.868 -0.106 0.000 1.114 91 T HN 0.041 nan 8.240 nan 0.000 0.548 92 T N -2.446 112.069 114.554 -0.066 0.000 3.023 92 T HA 0.094 4.441 4.350 -0.006 0.000 0.266 92 T C 0.416 175.071 174.700 -0.076 0.000 1.093 92 T CA 0.210 62.279 62.100 -0.053 0.000 1.129 92 T CB -0.547 68.305 68.868 -0.028 0.000 0.899 92 T HN 0.653 nan 8.240 nan 0.000 0.491 93 E N 2.589 122.708 120.200 -0.135 0.000 2.415 93 E HA 0.269 4.615 4.350 -0.006 0.000 0.263 93 E C 0.186 176.632 176.600 -0.257 0.000 0.995 93 E CA 0.200 56.464 56.400 -0.227 0.000 0.915 93 E CB 0.454 29.869 29.700 -0.476 0.000 0.951 93 E HN 0.714 nan 8.360 nan 0.000 0.449 94 K N 1.819 122.142 120.400 -0.128 0.000 2.444 94 K HA 0.371 4.688 4.320 -0.006 0.000 0.252 94 K C -0.612 176.036 176.600 0.081 0.000 0.993 94 K CA -1.019 55.242 56.287 -0.043 0.000 0.847 94 K CB 1.113 33.613 32.500 -0.000 0.000 1.340 94 K HN 0.267 nan 8.250 nan 0.000 0.446 95 Q N -0.023 119.839 119.800 0.103 0.000 2.283 95 Q HA 0.109 4.446 4.340 -0.006 0.000 0.301 95 Q C 0.681 176.767 176.000 0.143 0.000 1.063 95 Q CA 1.771 57.671 55.803 0.161 0.000 0.952 95 Q CB 0.258 29.063 28.738 0.112 0.000 1.166 95 Q HN 1.027 nan 8.270 nan 0.000 0.381 96 G N 2.574 111.471 108.800 0.163 0.000 2.195 96 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.246 96 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.246 96 G C -0.375 174.607 174.900 0.136 0.000 0.984 96 G CA -0.031 45.142 45.100 0.121 0.000 0.633 96 G HN 0.626 nan 8.290 nan 0.000 0.525 97 D N 1.345 121.874 120.400 0.215 0.000 2.304 97 D HA 0.591 5.228 4.640 -0.006 0.000 0.250 97 D C 0.857 177.281 176.300 0.207 0.000 1.107 97 D CA 0.705 54.842 54.000 0.229 0.000 0.885 97 D CB 1.315 42.285 40.800 0.284 0.000 1.192 97 D HN 0.704 nan 8.370 nan 0.000 0.436 98 A N 1.978 124.869 122.820 0.117 0.000 2.511 98 A HA 0.221 4.538 4.320 -0.006 0.000 0.242 98 A C 0.184 177.788 177.584 0.034 0.000 1.069 98 A CA -0.374 51.691 52.037 0.045 0.000 0.763 98 A CB 0.236 19.262 19.000 0.044 0.000 1.001 98 A HN 0.389 nan 8.150 nan 0.000 0.498 99 V N 4.822 124.676 119.914 -0.099 0.000 2.488 99 V HA 0.147 4.264 4.120 -0.006 0.000 0.277 99 V C 0.398 176.534 176.094 0.070 0.000 1.046 99 V CA -0.375 61.857 62.300 -0.114 0.000 0.986 99 V CB 0.598 32.357 31.823 -0.107 0.000 0.989 99 V HN 0.811 nan 8.190 nan 0.000 0.475 100 K N 2.454 122.907 120.400 0.089 0.000 2.118 100 K HA 0.352 4.668 4.320 -0.006 0.000 0.267 100 K C 0.358 176.970 176.600 0.020 0.000 0.991 100 K CA -0.292 56.035 56.287 0.066 0.000 0.916 100 K CB 1.503 34.047 32.500 0.073 0.000 1.041 100 K HN 0.633 nan 8.250 nan 0.000 0.455 101 S N 0.234 115.936 115.700 0.002 0.000 2.563 101 S HA 0.217 4.684 4.470 -0.006 0.000 0.294 101 S C 1.199 175.790 174.600 -0.016 0.000 1.279 101 S CA 1.462 59.642 58.200 -0.032 0.000 1.069 101 S CB -0.375 62.815 63.200 -0.017 0.000 0.828 101 S HN 0.796 nan 8.310 nan 0.000 0.497 102 G N 2.828 111.610 108.800 -0.030 0.000 2.217 102 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.246 102 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.246 102 G C 0.318 175.218 174.900 0.000 0.000 0.990 102 G CA 0.082 45.176 45.100 -0.010 0.000 0.627 102 G HN 1.476 nan 8.290 nan 0.000 0.522 103 A N 0.505 123.333 122.820 0.013 0.000 2.498 103 A HA 0.553 4.870 4.320 -0.006 0.000 0.239 103 A C 0.782 178.388 177.584 0.037 0.000 1.068 103 A CA 1.446 53.516 52.037 0.056 0.000 0.766 103 A CB 0.186 19.270 19.000 0.140 0.000 1.003 103 A HN 0.877 nan 8.150 nan 0.000 0.497 104 T N 3.045 117.617 114.554 0.030 0.000 2.749 104 T HA 0.493 4.840 4.350 -0.006 0.000 0.295 104 T C 0.307 175.033 174.700 0.043 0.000 0.936 104 T CA 0.215 62.316 62.100 0.001 0.000 1.060 104 T CB -0.252 68.568 68.868 -0.081 0.000 0.904 104 T HN 0.624 nan 8.240 nan 0.000 0.500 105 I N 0.314 120.951 120.570 0.112 0.000 3.108 105 I HA 0.798 4.965 4.170 -0.006 0.000 0.312 105 I C -0.692 175.582 176.117 0.262 0.000 1.095 105 I CA -1.630 59.799 61.300 0.215 0.000 1.000 105 I CB 2.209 40.366 38.000 0.261 0.000 1.229 105 I HN 0.323 nan 8.210 nan 0.000 0.454 106 R N 2.523 123.223 120.500 0.333 0.000 2.740 106 R HA 0.732 5.068 4.340 -0.006 0.000 0.282 106 R C -1.542 175.057 176.300 0.497 0.000 0.969 106 R CA -0.906 55.477 56.100 0.472 0.000 0.918 106 R CB 2.527 33.092 30.300 0.442 0.000 1.175 106 R HN 0.571 nan 8.270 nan 0.000 0.464 107 L N 2.315 123.836 121.223 0.497 0.000 2.342 107 L HA 0.380 4.716 4.340 -0.006 0.000 0.276 107 L C -0.441 176.789 176.870 0.601 0.000 0.997 107 L CA -0.450 54.647 54.840 0.427 0.000 0.838 107 L CB 1.874 43.973 42.059 0.068 0.000 1.224 107 L HN 0.452 nan 8.230 nan 0.000 0.416 108 Q N 3.209 123.266 119.800 0.428 0.000 2.290 108 Q HA 0.195 4.532 4.340 -0.006 0.000 0.259 108 Q C -0.516 175.525 176.000 0.069 0.000 0.941 108 Q CA -0.640 55.179 55.803 0.026 0.000 0.912 108 Q CB 1.158 29.572 28.738 -0.540 0.000 1.244 108 Q HN 0.539 nan 8.270 nan 0.000 0.441 109 H N 5.388 124.320 119.070 -0.229 0.000 2.975 109 H HA 0.003 4.556 4.556 -0.006 0.000 0.303 109 H C 0.767 175.810 175.328 -0.475 0.000 1.023 109 H CA 0.301 55.914 56.048 -0.725 0.000 1.473 109 H CB 0.854 30.121 29.762 -0.825 0.000 1.498 109 H HN 0.840 nan 8.280 nan 0.000 0.549 110 M N 3.911 123.067 119.600 -0.740 0.000 2.132 110 M HA -0.163 4.313 4.480 -0.006 0.000 0.263 110 M C 2.088 178.094 176.300 -0.490 0.000 1.065 110 M CA 1.418 56.425 55.300 -0.488 0.000 1.122 110 M CB 0.018 32.391 32.600 -0.379 0.000 1.365 110 M HN 0.532 nan 8.290 nan 0.000 0.411 111 K N -0.437 119.526 120.400 -0.729 0.000 2.116 111 K HA -0.035 4.281 4.320 -0.006 0.000 0.203 111 K C 1.927 178.378 176.600 -0.247 0.000 1.052 111 K CA 1.881 57.903 56.287 -0.441 0.000 0.952 111 K CB -0.397 31.846 32.500 -0.430 0.000 0.729 111 K HN 0.453 nan 8.250 nan 0.000 0.446 112 T N -2.851 111.612 114.554 -0.151 0.000 3.001 112 T HA 0.182 4.528 4.350 -0.006 0.000 0.251 112 T C 0.713 175.340 174.700 -0.121 0.000 1.040 112 T CA -0.367 61.700 62.100 -0.055 0.000 0.985 112 T CB 0.383 69.272 68.868 0.034 0.000 1.011 112 T HN 0.057 nan 8.240 nan 0.000 0.509 113 R N 0.569 120.950 120.500 -0.199 0.000 3.954 113 R HA -0.104 4.232 4.340 -0.006 0.000 0.422 113 R C -0.455 175.609 176.300 -0.393 0.000 1.091 113 R CA 0.845 56.774 56.100 -0.285 0.000 1.168 113 R CB -1.915 28.264 30.300 -0.200 0.000 1.752 113 R HN 0.547 nan 8.270 nan 0.000 0.547 114 K N 0.145 120.392 120.400 -0.254 0.000 2.098 114 K HA 0.238 4.555 4.320 -0.006 0.000 0.257 114 K C 0.104 176.605 176.600 -0.165 0.000 0.999 114 K CA -0.186 55.985 56.287 -0.193 0.000 0.924 114 K CB 0.471 32.954 32.500 -0.027 0.000 1.028 114 K HN -0.069 nan 8.250 nan 0.000 0.466 115 W N 1.940 123.424 121.300 0.306 0.000 2.417 115 W HA 0.256 4.912 4.660 -0.006 0.000 0.317 115 W C -0.044 176.768 176.519 0.487 0.000 1.121 115 W CA -0.877 56.719 57.345 0.419 0.000 1.208 115 W CB 0.380 30.105 29.460 0.442 0.000 1.253 115 W HN 0.301 nan 8.180 nan 0.000 0.533 116 L N 4.429 126.069 121.223 0.696 0.000 2.601 116 L HA 0.026 4.362 4.340 -0.006 0.000 0.277 116 L C -0.340 177.010 176.870 0.800 0.000 1.219 116 L CA 1.098 56.231 54.840 0.488 0.000 0.915 116 L CB -0.674 41.344 42.059 -0.068 0.000 1.160 116 L HN 0.523 nan 8.230 nan 0.000 0.494 117 H N 2.687 122.078 119.070 0.535 0.000 2.930 117 H HA 0.710 5.263 4.556 -0.006 0.000 0.371 117 H C -1.190 174.147 175.328 0.015 0.000 1.169 117 H CA -0.193 56.032 56.048 0.295 0.000 1.157 117 H CB 1.726 31.591 29.762 0.171 0.000 1.789 117 H HN 0.689 nan 8.280 nan 0.000 0.547 118 S N 1.380 116.610 115.700 -0.783 0.000 2.685 118 S HA 0.763 5.229 4.470 -0.006 0.000 0.282 118 S C -1.867 172.204 174.600 -0.881 0.000 1.159 118 S CA -0.364 57.241 58.200 -0.992 0.000 0.833 118 S CB 1.066 63.632 63.200 -1.058 0.000 1.151 118 S HN 0.983 nan 8.310 nan 0.000 0.485 119 H N -0.858 118.005 119.070 -0.345 0.000 2.866 119 H HA 0.238 4.790 4.556 -0.006 0.000 0.259 119 H C -1.633 173.644 175.328 -0.084 0.000 1.442 119 H CA -0.932 55.038 56.048 -0.130 0.000 1.156 119 H CB -0.690 29.087 29.762 0.025 0.000 1.785 119 H HN 0.454 nan 8.280 nan 0.000 0.456 120 L N 1.633 122.835 121.223 -0.034 0.000 2.796 120 L HA 0.346 4.682 4.340 -0.006 0.000 0.235 120 L C -0.381 176.286 176.870 -0.338 0.000 1.344 120 L CA 0.126 54.874 54.840 -0.152 0.000 1.245 120 L CB -1.100 40.865 42.059 -0.157 0.000 1.556 120 L HN 0.406 nan 8.230 nan 0.000 0.423 121 H N -0.030 118.941 119.070 -0.165 0.000 2.621 121 H HA 0.615 5.167 4.556 -0.006 0.000 0.360 121 H C 0.056 175.328 175.328 -0.093 0.000 1.163 121 H CA -0.581 55.359 56.048 -0.181 0.000 1.194 121 H CB 1.704 31.268 29.762 -0.331 0.000 1.649 121 H HN 0.351 nan 8.280 nan 0.000 0.532 122 A N 1.781 124.633 122.820 0.053 0.000 2.409 122 A HA 0.324 4.640 4.320 -0.006 0.000 0.267 122 A C 0.304 177.877 177.584 -0.017 0.000 1.127 122 A CA -0.386 51.661 52.037 0.017 0.000 0.795 122 A CB -0.225 18.782 19.000 0.012 0.000 1.061 122 A HN 0.758 nan 8.150 nan 0.000 0.502 123 S N 2.950 118.643 115.700 -0.011 0.000 2.579 123 S HA 0.297 4.763 4.470 -0.006 0.000 0.275 123 S C -1.809 172.788 174.600 -0.005 0.000 1.345 123 S CA -0.579 57.597 58.200 -0.039 0.000 1.031 123 S CB 0.413 63.645 63.200 0.053 0.000 0.892 123 S HN 0.513 nan 8.310 nan 0.000 0.529 124 P HA 0.153 nan 4.420 nan 0.000 0.225 124 P C 0.887 178.254 177.300 0.112 0.000 1.156 124 P CA 0.673 63.839 63.100 0.110 0.000 0.787 124 P CB 0.014 31.883 31.700 0.281 0.000 0.802 125 I N -1.031 119.586 120.570 0.078 0.000 2.899 125 I HA -0.030 4.136 4.170 -0.006 0.000 0.257 125 I C 1.858 177.971 176.117 -0.006 0.000 1.115 125 I CA 1.225 62.525 61.300 0.000 0.000 1.451 125 I CB -0.261 37.666 38.000 -0.122 0.000 1.251 125 I HN -0.063 nan 8.210 nan 0.000 0.456 126 S N 0.181 115.895 115.700 0.023 0.000 2.540 126 S HA 0.240 4.707 4.470 -0.006 0.000 0.218 126 S C 1.535 176.154 174.600 0.032 0.000 0.977 126 S CA 0.378 58.592 58.200 0.023 0.000 0.918 126 S CB 0.602 63.850 63.200 0.080 0.000 0.806 126 S HN 0.562 nan 8.310 nan 0.000 0.496 127 G N 1.864 110.684 108.800 0.033 0.000 2.221 127 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.265 127 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.265 127 G C 0.012 174.925 174.900 0.021 0.000 1.041 127 G CA 0.265 45.378 45.100 0.022 0.000 0.807 127 G HN 0.529 nan 8.290 nan 0.000 0.502 128 N N -1.053 117.669 118.700 0.036 0.000 2.620 128 N HA 0.529 5.265 4.740 -0.006 0.000 0.307 128 N C 0.350 175.879 175.510 0.032 0.000 1.316 128 N CA -0.668 52.398 53.050 0.026 0.000 0.931 128 N CB 0.186 38.687 38.487 0.023 0.000 1.116 128 N HN 0.019 nan 8.380 nan 0.000 0.573 129 L N 1.713 122.956 121.223 0.033 0.000 2.410 129 L HA 0.093 4.429 4.340 -0.006 0.000 0.273 129 L C 1.003 177.923 176.870 0.083 0.000 1.144 129 L CA 0.413 55.279 54.840 0.043 0.000 0.863 129 L CB -0.760 41.310 42.059 0.017 0.000 1.140 129 L HN 0.484 nan 8.230 nan 0.000 0.463 130 E N 2.381 122.648 120.200 0.111 0.000 2.415 130 E HA 0.142 4.489 4.350 -0.006 0.000 0.263 130 E C -1.115 175.613 176.600 0.214 0.000 0.995 130 E CA -0.223 56.254 56.400 0.129 0.000 0.915 130 E CB 0.776 30.549 29.700 0.121 0.000 0.951 130 E HN 0.340 nan 8.360 nan 0.000 0.449 131 V N 4.881 124.937 119.914 0.236 0.000 2.370 131 V HA 0.242 4.358 4.120 -0.006 0.000 0.283 131 V C 0.153 176.502 176.094 0.425 0.000 1.023 131 V CA -0.314 62.156 62.300 0.284 0.000 0.857 131 V CB 1.142 33.117 31.823 0.253 0.000 0.985 131 V HN 0.758 nan 8.190 nan 0.000 0.443 132 S N 3.847 119.783 115.700 0.395 0.000 2.745 132 S HA 0.627 5.093 4.470 -0.006 0.000 0.306 132 S C -0.722 174.097 174.600 0.364 0.000 1.137 132 S CA -0.731 57.737 58.200 0.446 0.000 0.900 132 S CB 1.934 65.430 63.200 0.493 0.000 1.176 132 S HN 0.569 nan 8.310 nan 0.000 0.520 133 C N 1.711 121.182 119.300 0.284 0.000 2.322 133 C HA 0.786 5.242 4.460 -0.006 0.000 0.324 133 C C -0.627 174.518 174.990 0.259 0.000 1.284 133 C CA -0.538 58.646 59.018 0.276 0.000 1.606 133 C CB -0.586 27.226 27.740 0.120 0.000 2.251 133 C HN 0.736 nan 8.230 nan 0.000 0.502 134 F N 3.419 123.449 119.950 0.134 0.000 2.546 134 F HA 0.758 5.281 4.527 -0.006 0.000 0.320 134 F C 0.650 176.557 175.800 0.177 0.000 1.076 134 F CA 1.217 59.215 58.000 -0.003 0.000 0.928 134 F CB 1.306 40.014 39.000 -0.485 0.000 1.189 134 F HN 0.931 nan 8.300 nan 0.000 0.465 135 G N 4.078 112.364 108.800 -0.857 0.000 2.552 135 G HA2 0.057 4.013 3.960 -0.006 0.000 0.265 135 G HA3 0.057 4.013 3.960 -0.006 0.000 0.265 135 G C -1.147 173.699 174.900 -0.090 0.000 1.234 135 G CA 0.612 45.358 45.100 -0.590 0.000 0.944 135 G HN 1.572 nan 8.290 nan 0.000 0.568 136 D N -3.602 116.877 120.400 0.131 0.000 3.213 136 D HA 0.276 4.913 4.640 -0.006 0.000 0.357 136 D C 0.303 176.772 176.300 0.282 0.000 1.446 136 D CA 0.261 54.310 54.000 0.081 0.000 0.893 136 D CB -0.527 40.269 40.800 -0.007 0.000 1.466 136 D HN 0.254 nan 8.370 nan 0.000 0.541 137 D N -0.878 119.613 120.400 0.152 0.000 2.350 137 D HA -0.042 4.594 4.640 -0.006 0.000 0.216 137 D C 1.167 177.605 176.300 0.229 0.000 0.968 137 D CA 1.919 56.059 54.000 0.234 0.000 0.894 137 D CB 0.052 40.920 40.800 0.114 0.000 0.909 137 D HN 0.547 nan 8.370 nan 0.000 0.520 138 T N -2.887 111.766 114.554 0.165 0.000 3.054 138 T HA 0.073 4.420 4.350 -0.006 0.000 0.255 138 T C 0.396 175.167 174.700 0.117 0.000 1.035 138 T CA -0.472 61.698 62.100 0.117 0.000 0.941 138 T CB 0.349 69.256 68.868 0.065 0.000 1.026 138 T HN -0.190 nan 8.240 nan 0.000 0.533 139 N N 0.973 119.774 118.700 0.168 0.000 2.581 139 N HA 0.457 5.194 4.740 -0.006 0.000 0.279 139 N C -1.955 173.693 175.510 0.231 0.000 1.124 139 N CA -0.216 52.914 53.050 0.134 0.000 0.833 139 N CB 1.982 40.468 38.487 -0.001 0.000 1.338 139 N HN 0.187 nan 8.380 nan 0.000 0.533 140 S N 2.148 117.934 115.700 0.144 0.000 2.549 140 S HA 0.739 5.206 4.470 -0.006 0.000 0.280 140 S C -1.594 173.044 174.600 0.063 0.000 1.109 140 S CA -0.615 57.576 58.200 -0.016 0.000 0.905 140 S CB 0.879 63.706 63.200 -0.623 0.000 1.081 140 S HN 0.640 nan 8.310 nan 0.000 0.477 141 D N 0.110 120.523 120.400 0.022 0.000 2.732 141 D HA 0.341 4.977 4.640 -0.006 0.000 0.292 141 D C 1.197 177.253 176.300 -0.408 0.000 1.135 141 D CA 0.016 53.937 54.000 -0.132 0.000 1.071 141 D CB 0.089 40.836 40.800 -0.088 0.000 1.457 141 D HN 0.440 nan 8.370 nan 0.000 0.547 142 T N -3.607 110.610 114.554 -0.563 0.000 2.946 142 T HA -0.000 4.346 4.350 -0.006 0.000 0.271 142 T C 1.864 176.082 174.700 -0.803 0.000 1.104 142 T CA 1.142 62.618 62.100 -1.041 0.000 1.114 142 T CB -1.079 67.426 68.868 -0.606 0.000 0.867 142 T HN 0.574 nan 8.240 nan 0.000 0.513 143 G N 1.062 109.545 108.800 -0.528 0.000 2.559 143 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.216 143 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.216 143 G C 1.013 175.654 174.900 -0.432 0.000 1.126 143 G CA 0.444 45.205 45.100 -0.566 0.000 0.778 143 G HN 0.494 nan 8.290 nan 0.000 0.543 144 D N -0.126 120.179 120.400 -0.158 0.000 2.340 144 D HA 0.067 4.703 4.640 -0.006 0.000 0.220 144 D C 0.224 176.707 176.300 0.304 0.000 1.039 144 D CA 0.066 54.212 54.000 0.243 0.000 0.866 144 D CB -0.018 40.953 40.800 0.286 0.000 0.913 144 D HN 0.478 nan 8.370 nan 0.000 0.523 145 H N -0.712 118.200 119.070 -0.264 0.000 2.489 145 H HA 0.287 4.839 4.556 -0.006 0.000 0.322 145 H C -0.565 174.478 175.328 -0.476 0.000 1.091 145 H CA -0.720 55.187 56.048 -0.235 0.000 1.291 145 H CB 0.848 30.459 29.762 -0.252 0.000 1.436 145 H HN -0.101 nan 8.280 nan 0.000 0.480 146 W N 2.440 123.757 121.300 0.028 0.000 2.883 146 W HA 0.295 4.951 4.660 -0.006 0.000 0.335 146 W C -0.402 176.082 176.519 -0.058 0.000 1.083 146 W CA -0.960 56.371 57.345 -0.024 0.000 1.233 146 W CB 1.385 30.837 29.460 -0.013 0.000 1.412 146 W HN 0.371 nan 8.180 nan 0.000 0.490 147 K N 3.496 123.972 120.400 0.126 0.000 2.227 147 K HA 0.459 4.775 4.320 -0.006 0.000 0.280 147 K C -0.835 175.775 176.600 0.017 0.000 1.041 147 K CA -0.721 55.592 56.287 0.043 0.000 0.905 147 K CB 0.902 33.405 32.500 0.005 0.000 1.068 147 K HN 0.646 nan 8.250 nan 0.000 0.470 148 L N 6.393 127.568 121.223 -0.081 0.000 2.319 148 L HA 0.332 4.668 4.340 -0.006 0.000 0.280 148 L C -0.952 175.826 176.870 -0.154 0.000 1.099 148 L CA 0.272 54.969 54.840 -0.238 0.000 0.828 148 L CB 0.461 42.236 42.059 -0.474 0.000 1.150 148 L HN 0.587 nan 8.230 nan 0.000 0.442 149 I N 6.910 127.404 120.570 -0.128 0.000 2.420 149 I HA 0.325 4.491 4.170 -0.006 0.000 0.282 149 I C -0.483 175.585 176.117 -0.081 0.000 1.019 149 I CA -0.394 60.874 61.300 -0.054 0.000 1.130 149 I CB 1.266 39.290 38.000 0.041 0.000 1.262 149 I HN 0.509 nan 8.210 nan 0.000 0.454 150 I N 5.953 126.476 120.570 -0.078 0.000 2.371 150 I HA 0.119 4.286 4.170 -0.006 0.000 0.290 150 I C 1.392 177.500 176.117 -0.015 0.000 1.028 150 I CA -0.272 60.998 61.300 -0.050 0.000 1.345 150 I CB 1.057 39.041 38.000 -0.027 0.000 1.407 150 I HN 0.597 nan 8.210 nan 0.000 0.501 151 E N 4.365 124.562 120.200 -0.004 0.000 2.047 151 E HA -0.056 4.290 4.350 -0.006 0.000 0.191 151 E C 1.263 177.862 176.600 -0.001 0.000 0.987 151 E CA 0.702 57.099 56.400 -0.005 0.000 0.799 151 E CB -0.110 29.585 29.700 -0.009 0.000 0.752 151 E HN 0.846 nan 8.360 nan 0.000 0.449 152 G N 0.507 109.311 108.800 0.006 0.000 2.489 152 G HA2 0.076 4.032 3.960 -0.006 0.000 0.271 152 G HA3 0.076 4.032 3.960 -0.006 0.000 0.271 152 G C 0.837 175.742 174.900 0.008 0.000 1.427 152 G CA 0.447 45.552 45.100 0.007 0.000 1.057 152 G HN 0.245 nan 8.290 nan 0.000 0.532 153 S N -1.125 114.580 115.700 0.009 0.000 2.593 153 S HA 0.241 4.707 4.470 -0.006 0.000 0.217 153 S C 1.282 175.890 174.600 0.014 0.000 0.966 153 S CA 0.251 58.457 58.200 0.010 0.000 0.914 153 S CB -0.257 62.948 63.200 0.009 0.000 0.776 153 S HN 0.906 nan 8.310 nan 0.000 0.523 154 G N 1.209 110.021 108.800 0.019 0.000 2.321 154 G HA2 0.210 4.166 3.960 -0.006 0.000 0.237 154 G HA3 0.210 4.166 3.960 -0.006 0.000 0.237 154 G C 0.351 175.267 174.900 0.027 0.000 1.282 154 G CA -0.479 44.637 45.100 0.027 0.000 0.886 154 G HN 0.467 nan 8.290 nan 0.000 0.528 155 K N -0.031 120.387 120.400 0.030 0.000 2.348 155 K HA 0.102 4.418 4.320 -0.006 0.000 0.194 155 K C 1.131 177.757 176.600 0.042 0.000 1.052 155 K CA 0.681 56.986 56.287 0.029 0.000 1.004 155 K CB 0.584 33.099 32.500 0.026 0.000 0.873 155 K HN 0.646 nan 8.250 nan 0.000 0.523 156 T N -2.219 112.367 114.554 0.055 0.000 2.885 156 T HA 0.250 4.597 4.350 -0.006 0.000 0.285 156 T C -0.985 173.797 174.700 0.138 0.000 1.019 156 T CA -0.869 61.278 62.100 0.079 0.000 1.010 156 T CB 1.397 70.296 68.868 0.051 0.000 1.022 156 T HN 0.072 nan 8.240 nan 0.000 0.466 157 W N 3.169 124.427 121.300 -0.071 0.000 2.251 157 W HA 0.467 5.122 4.660 -0.007 0.000 0.327 157 W C -0.293 176.152 176.519 -0.124 0.000 1.361 157 W CA -1.206 56.088 57.345 -0.084 0.000 1.234 157 W CB 0.015 29.417 29.460 -0.097 0.000 1.212 157 W HN 0.788 nan 8.180 nan 0.000 0.557 158 K N 3.489 123.941 120.400 0.086 0.000 2.443 158 K HA 0.197 4.514 4.320 -0.006 0.000 0.251 158 K C -0.554 175.908 176.600 -0.230 0.000 0.972 158 K CA -1.175 55.013 56.287 -0.164 0.000 0.833 158 K CB 2.387 34.847 32.500 -0.066 0.000 1.317 158 K HN 0.450 nan 8.250 nan 0.000 0.441 159 Q N 1.686 121.287 119.800 -0.332 0.000 2.361 159 Q HA -0.111 4.226 4.340 -0.006 0.000 0.276 159 Q C -0.633 175.348 176.000 -0.032 0.000 1.022 159 Q CA 1.019 56.716 55.803 -0.177 0.000 0.898 159 Q CB 0.274 28.949 28.738 -0.105 0.000 1.246 159 Q HN 0.615 nan 8.270 nan 0.000 0.410 160 D N 0.670 121.090 120.400 0.032 0.000 2.978 160 D HA -0.224 4.412 4.640 -0.006 0.000 0.205 160 D C -0.457 175.886 176.300 0.073 0.000 1.093 160 D CA 1.446 55.481 54.000 0.057 0.000 1.006 160 D CB -0.741 40.082 40.800 0.038 0.000 1.116 160 D HN 0.815 nan 8.370 nan 0.000 0.419 161 Q N 0.515 120.377 119.800 0.103 0.000 2.260 161 Q HA 0.547 4.884 4.340 -0.006 0.000 0.242 161 Q C -0.151 175.936 176.000 0.145 0.000 0.932 161 Q CA -0.594 55.278 55.803 0.114 0.000 0.891 161 Q CB 1.154 29.965 28.738 0.120 0.000 1.222 161 Q HN 0.044 nan 8.270 nan 0.000 0.453 162 R N 0.909 121.464 120.500 0.092 0.000 2.347 162 R HA 0.376 4.713 4.340 -0.006 0.000 0.304 162 R C -0.271 176.076 176.300 0.080 0.000 1.072 162 R CA -0.280 55.866 56.100 0.077 0.000 0.980 162 R CB 0.889 31.204 30.300 0.026 0.000 0.986 162 R HN 0.619 nan 8.270 nan 0.000 0.448 163 V N -0.240 119.738 119.914 0.106 0.000 3.130 163 V HA 0.668 4.784 4.120 -0.006 0.000 0.310 163 V C -0.573 175.579 176.094 0.096 0.000 1.158 163 V CA -1.280 61.046 62.300 0.044 0.000 1.029 163 V CB 2.488 34.272 31.823 -0.066 0.000 1.057 163 V HN 0.706 nan 8.190 nan 0.000 0.436 164 R N 1.167 121.699 120.500 0.054 0.000 2.854 164 R HA 0.812 5.149 4.340 -0.006 0.000 0.271 164 R C -1.570 174.782 176.300 0.087 0.000 0.996 164 R CA -0.873 55.319 56.100 0.152 0.000 0.961 164 R CB 2.373 32.753 30.300 0.134 0.000 1.182 164 R HN 0.723 nan 8.270 nan 0.000 0.479 165 L N 1.820 123.124 121.223 0.135 0.000 2.343 165 L HA 0.385 4.721 4.340 -0.006 0.000 0.278 165 L C -0.490 176.606 176.870 0.377 0.000 0.996 165 L CA -0.437 54.471 54.840 0.113 0.000 0.831 165 L CB 1.937 43.899 42.059 -0.162 0.000 1.232 165 L HN 0.436 nan 8.230 nan 0.000 0.413 166 Q N 3.334 123.326 119.800 0.321 0.000 2.325 166 Q HA 0.188 4.524 4.340 -0.006 0.000 0.262 166 Q C -0.552 175.499 176.000 0.085 0.000 0.968 166 Q CA -0.651 55.238 55.803 0.144 0.000 0.877 166 Q CB 1.065 29.752 28.738 -0.086 0.000 1.253 166 Q HN 0.548 nan 8.270 nan 0.000 0.448 167 H N 6.316 125.267 119.070 -0.198 0.000 3.046 167 H HA -0.015 4.538 4.556 -0.006 0.000 0.303 167 H C 1.009 176.055 175.328 -0.469 0.000 1.002 167 H CA -0.030 55.565 56.048 -0.754 0.000 1.460 167 H CB 0.825 29.966 29.762 -1.034 0.000 1.493 167 H HN 0.748 nan 8.280 nan 0.000 0.559 168 I N 4.535 124.654 120.570 -0.751 0.000 2.127 168 I HA -0.289 3.878 4.170 -0.006 0.000 0.241 168 I C 1.729 177.549 176.117 -0.494 0.000 1.075 168 I CA 1.179 62.183 61.300 -0.492 0.000 1.334 168 I CB -0.731 37.054 38.000 -0.358 0.000 1.040 168 I HN 0.648 nan 8.210 nan 0.000 0.405 169 D N 0.203 120.158 120.400 -0.742 0.000 2.183 169 D HA -0.094 4.543 4.640 -0.006 0.000 0.203 169 D C 2.116 178.290 176.300 -0.211 0.000 0.969 169 D CA 1.820 55.568 54.000 -0.420 0.000 0.842 169 D CB -0.001 40.558 40.800 -0.401 0.000 0.957 169 D HN 0.436 nan 8.370 nan 0.000 0.484 170 T N -3.955 110.546 114.554 -0.089 0.000 3.001 170 T HA 0.156 4.503 4.350 -0.006 0.000 0.251 170 T C 1.018 175.665 174.700 -0.088 0.000 1.040 170 T CA 0.433 62.519 62.100 -0.023 0.000 0.985 170 T CB 0.381 69.275 68.868 0.043 0.000 1.011 170 T HN -0.098 nan 8.240 nan 0.000 0.509 171 S N 0.129 115.737 115.700 -0.154 0.000 3.261 171 S HA -0.117 4.350 4.470 -0.006 0.000 0.287 171 S C 0.880 175.305 174.600 -0.292 0.000 1.281 171 S CA 0.470 58.536 58.200 -0.223 0.000 1.053 171 S CB -1.953 61.141 63.200 -0.177 0.000 1.251 171 S HN 1.183 nan 8.310 nan 0.000 0.659 172 G N 0.088 108.787 108.800 -0.167 0.000 2.378 172 G HA2 0.442 4.398 3.960 -0.006 0.000 0.255 172 G HA3 0.442 4.398 3.960 -0.006 0.000 0.255 172 G C -0.419 174.436 174.900 -0.075 0.000 1.270 172 G CA -0.255 44.783 45.100 -0.104 0.000 0.876 172 G HN 0.301 nan 8.290 nan 0.000 0.521 173 Y N 1.206 121.621 120.300 0.192 0.000 2.335 173 Y HA 0.202 4.749 4.550 -0.005 0.000 0.331 173 Y C 0.764 176.865 175.900 0.335 0.000 1.094 173 Y CA -0.758 57.499 58.100 0.263 0.000 1.253 173 Y CB 1.334 39.933 38.460 0.231 0.000 1.203 173 Y HN 0.444 nan 8.280 nan 0.000 0.508 174 L N 5.407 126.922 121.223 0.486 0.000 2.601 174 L HA 0.022 4.358 4.340 -0.006 0.000 0.277 174 L C -0.346 176.881 176.870 0.595 0.000 1.219 174 L CA 0.817 55.838 54.840 0.302 0.000 0.915 174 L CB -0.347 41.543 42.059 -0.281 0.000 1.160 174 L HN 0.648 nan 8.230 nan 0.000 0.494 175 H N 3.443 122.751 119.070 0.396 0.000 2.894 175 H HA 0.525 5.076 4.556 -0.007 0.000 0.367 175 H C -1.402 173.984 175.328 0.097 0.000 1.144 175 H CA -0.397 55.822 56.048 0.285 0.000 1.180 175 H CB 2.043 31.866 29.762 0.102 0.000 1.758 175 H HN 0.701 nan 8.280 nan 0.000 0.541 176 S N 1.950 117.359 115.700 -0.485 0.000 2.806 176 S HA 0.657 5.123 4.470 -0.006 0.000 0.306 176 S C -1.559 172.546 174.600 -0.826 0.000 1.167 176 S CA -0.437 57.337 58.200 -0.711 0.000 0.847 176 S CB 1.580 64.307 63.200 -0.789 0.000 1.216 176 S HN 0.914 nan 8.310 nan 0.000 0.532 177 H N -0.871 117.954 119.070 -0.407 0.000 2.921 177 H HA 0.235 4.787 4.556 -0.007 0.000 0.287 177 H C -1.815 173.356 175.328 -0.261 0.000 1.434 177 H CA -0.816 55.105 56.048 -0.213 0.000 1.178 177 H CB 0.468 30.211 29.762 -0.031 0.000 1.836 177 H HN 0.487 nan 8.280 nan 0.000 0.495 178 D N 1.102 121.462 120.400 -0.067 0.000 2.767 178 D HA 0.142 4.778 4.640 -0.006 0.000 0.231 178 D C -0.770 175.408 176.300 -0.203 0.000 1.105 178 D CA 0.063 53.950 54.000 -0.188 0.000 1.024 178 D CB -0.284 40.434 40.800 -0.137 0.000 1.123 178 D HN 0.264 nan 8.370 nan 0.000 0.470 179 K N 2.236 122.493 120.400 -0.238 0.000 2.535 179 K HA 0.366 4.682 4.320 -0.006 0.000 0.253 179 K C -0.328 176.116 176.600 -0.260 0.000 0.953 179 K CA -0.737 55.375 56.287 -0.292 0.000 0.863 179 K CB 2.083 34.277 32.500 -0.510 0.000 1.111 179 K HN -0.010 nan 8.250 nan 0.000 0.431 180 K N 2.232 122.495 120.400 -0.228 0.000 2.259 180 K HA 0.343 4.659 4.320 -0.006 0.000 0.249 180 K C -0.658 175.820 176.600 -0.203 0.000 0.942 180 K CA -0.900 55.274 56.287 -0.189 0.000 0.816 180 K CB 1.460 33.925 32.500 -0.058 0.000 1.155 180 K HN 0.322 nan 8.250 nan 0.000 0.428 181 Y N 1.196 121.546 120.300 0.084 0.000 2.426 181 Y HA -0.085 4.463 4.550 -0.003 0.000 0.344 181 Y C 1.518 177.460 175.900 0.070 0.000 1.256 181 Y CA 0.353 58.508 58.100 0.092 0.000 1.451 181 Y CB 0.651 39.189 38.460 0.130 0.000 1.342 181 Y HN 0.637 nan 8.280 nan 0.000 0.600 182 Q N 0.120 120.055 119.800 0.224 0.000 2.620 182 Q HA 0.187 4.523 4.340 -0.006 0.000 0.232 182 Q C 1.876 177.947 176.000 0.117 0.000 0.836 182 Q CA 0.305 56.188 55.803 0.133 0.000 0.938 182 Q CB 0.263 29.053 28.738 0.087 0.000 1.242 182 Q HN 0.543 nan 8.270 nan 0.000 0.624 183 R N -0.217 120.352 120.500 0.115 0.000 2.048 183 R HA 0.150 4.487 4.340 -0.006 0.000 0.224 183 R C 0.073 176.417 176.300 0.073 0.000 1.163 183 R CA 0.685 56.834 56.100 0.081 0.000 0.956 183 R CB 0.244 30.584 30.300 0.067 0.000 0.849 183 R HN 0.114 nan 8.270 nan 0.000 0.435 184 I N 0.490 121.102 120.570 0.069 0.000 2.359 184 I HA 0.209 4.375 4.170 -0.006 0.000 0.294 184 I C 0.570 176.723 176.117 0.059 0.000 0.987 184 I CA -0.331 60.991 61.300 0.037 0.000 1.225 184 I CB 1.065 39.057 38.000 -0.014 0.000 1.366 184 I HN 0.439 nan 8.210 nan 0.000 0.466 185 A N 4.480 127.352 122.820 0.087 0.000 2.860 185 A HA -0.130 4.186 4.320 -0.006 0.000 0.267 185 A C 1.010 178.722 177.584 0.213 0.000 1.421 185 A CA 0.704 52.841 52.037 0.165 0.000 0.831 185 A CB -2.141 16.962 19.000 0.172 0.000 1.041 185 A HN 1.139 nan 8.150 nan 0.000 0.623 186 G N -2.096 106.805 108.800 0.168 0.000 2.353 186 G HA2 0.498 4.455 3.960 -0.006 0.000 0.239 186 G HA3 0.498 4.455 3.960 -0.006 0.000 0.239 186 G C 1.686 176.668 174.900 0.137 0.000 1.295 186 G CA 1.274 46.473 45.100 0.164 0.000 0.884 186 G HN 2.349 nan 8.290 nan 0.000 0.537 187 G N 1.080 109.965 108.800 0.142 0.000 2.241 187 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.244 187 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.244 187 G C 0.497 175.526 174.900 0.215 0.000 0.998 187 G CA 0.581 45.758 45.100 0.128 0.000 0.621 187 G HN 0.867 nan 8.290 nan 0.000 0.519 188 Q N 0.587 120.539 119.800 0.254 0.000 2.299 188 Q HA 0.548 4.884 4.340 -0.006 0.000 0.246 188 Q C 0.289 176.491 176.000 0.336 0.000 0.935 188 Q CA -0.103 55.911 55.803 0.351 0.000 0.887 188 Q CB 0.741 29.702 28.738 0.373 0.000 1.223 188 Q HN 0.567 nan 8.270 nan 0.000 0.439 189 Q N 1.017 120.978 119.800 0.269 0.000 2.230 189 Q HA 0.145 4.482 4.340 -0.006 0.000 0.248 189 Q C -0.637 175.469 176.000 0.177 0.000 0.915 189 Q CA -0.441 55.389 55.803 0.046 0.000 0.900 189 Q CB 1.250 29.879 28.738 -0.181 0.000 1.229 189 Q HN 0.474 nan 8.270 nan 0.000 0.439 190 E N 1.145 121.348 120.200 0.005 0.000 2.452 190 E HA 0.057 4.403 4.350 -0.006 0.000 0.261 190 E C -1.182 175.565 176.600 0.245 0.000 0.987 190 E CA -0.076 56.428 56.400 0.173 0.000 0.926 190 E CB 0.660 30.428 29.700 0.113 0.000 0.934 190 E HN 0.238 nan 8.360 nan 0.000 0.452 191 V N 5.022 125.125 119.914 0.314 0.000 2.513 191 V HA 0.391 4.508 4.120 -0.006 0.000 0.299 191 V C 0.214 176.455 176.094 0.245 0.000 1.035 191 V CA -0.590 61.859 62.300 0.248 0.000 0.889 191 V CB 0.906 32.885 31.823 0.260 0.000 0.988 191 V HN 0.978 nan 8.190 nan 0.000 0.440 192 C N 1.932 121.353 119.300 0.201 0.000 3.316 192 C HA 0.996 5.453 4.460 -0.006 0.000 0.360 192 C C 0.154 175.264 174.990 0.201 0.000 1.560 192 C CA -0.429 58.699 59.018 0.182 0.000 1.229 192 C CB 1.341 29.168 27.740 0.144 0.000 1.823 192 C HN 1.106 nan 8.230 nan 0.000 0.440 193 G N 0.403 109.293 108.800 0.149 0.000 2.470 193 G HA2 0.744 4.700 3.960 -0.006 0.000 0.320 193 G HA3 0.744 4.700 3.960 -0.006 0.000 0.320 193 G C -0.983 173.956 174.900 0.065 0.000 1.245 193 G CA -0.477 44.716 45.100 0.155 0.000 0.935 193 G HN 1.508 nan 8.290 nan 0.000 0.476 194 I N -0.900 119.715 120.570 0.074 0.000 3.002 194 I HA 0.609 4.775 4.170 -0.006 0.000 0.310 194 I C 0.419 176.610 176.117 0.125 0.000 1.087 194 I CA -1.566 59.739 61.300 0.009 0.000 1.017 194 I CB 2.500 40.392 38.000 -0.181 0.000 1.226 194 I HN 0.353 nan 8.210 nan 0.000 0.443 195 R N 0.994 121.551 120.500 0.094 0.000 2.280 195 R HA 0.231 4.567 4.340 -0.006 0.000 0.195 195 R C -0.470 175.988 176.300 0.264 0.000 0.935 195 R CA 0.256 56.426 56.100 0.117 0.000 1.033 195 R CB -0.058 30.269 30.300 0.044 0.000 0.964 195 R HN 0.670 nan 8.270 nan 0.000 0.489 196 E N 0.929 121.275 120.200 0.244 0.000 2.202 196 E HA 0.236 4.582 4.350 -0.006 0.000 0.272 196 E C -0.738 175.926 176.600 0.106 0.000 0.951 196 E CA -0.485 56.032 56.400 0.195 0.000 0.813 196 E CB 1.353 31.107 29.700 0.090 0.000 1.151 196 E HN -0.165 nan 8.360 nan 0.000 0.398 197 K N 2.673 123.016 120.400 -0.094 0.000 2.416 197 K HA 0.211 4.527 4.320 -0.006 0.000 0.283 197 K C -0.202 176.341 176.600 -0.096 0.000 1.037 197 K CA 0.330 56.439 56.287 -0.295 0.000 0.995 197 K CB 0.428 32.740 32.500 -0.313 0.000 0.938 197 K HN 0.315 nan 8.250 nan 0.000 0.475 198 K N 0.507 120.873 120.400 -0.056 0.000 2.495 198 K HA 0.320 4.636 4.320 -0.006 0.000 0.268 198 K C 0.542 177.116 176.600 -0.044 0.000 1.008 198 K CA -0.704 55.583 56.287 -0.001 0.000 0.882 198 K CB 1.526 34.089 32.500 0.104 0.000 1.443 198 K HN 0.443 nan 8.250 nan 0.000 0.447 199 A N 0.496 123.284 122.820 -0.054 0.000 1.940 199 A HA -0.175 4.142 4.320 -0.006 0.000 0.219 199 A C 1.051 178.513 177.584 -0.203 0.000 1.176 199 A CA 1.895 53.863 52.037 -0.115 0.000 0.631 199 A CB -0.388 18.554 19.000 -0.097 0.000 0.814 199 A HN 0.678 nan 8.150 nan 0.000 0.446 200 D N -0.233 120.071 120.400 -0.159 0.000 2.352 200 D HA -0.031 4.606 4.640 -0.006 0.000 0.232 200 D C 0.253 176.328 176.300 -0.374 0.000 1.055 200 D CA 0.848 54.679 54.000 -0.281 0.000 0.891 200 D CB -0.296 40.343 40.800 -0.268 0.000 0.897 200 D HN 0.820 nan 8.370 nan 0.000 0.529 201 N N -0.214 118.391 118.700 -0.160 0.000 2.282 201 N HA 0.060 4.797 4.740 -0.006 0.000 0.240 201 N C -0.213 175.323 175.510 0.042 0.000 1.182 201 N CA -0.264 52.815 53.050 0.047 0.000 0.874 201 N CB 0.640 39.331 38.487 0.341 0.000 1.126 201 N HN -0.098 nan 8.380 nan 0.000 0.516 202 I N 0.950 121.399 120.570 -0.201 0.000 2.365 202 I HA 0.327 4.494 4.170 -0.006 0.000 0.291 202 I C -0.409 175.531 176.117 -0.295 0.000 1.004 202 I CA -0.414 60.803 61.300 -0.139 0.000 1.311 202 I CB 0.215 38.111 38.000 -0.173 0.000 1.401 202 I HN 0.186 nan 8.210 nan 0.000 0.491 203 W N 6.383 127.674 121.300 -0.014 0.000 2.902 203 W HA 0.688 5.347 4.660 -0.000 0.000 0.346 203 W C -1.071 175.491 176.519 0.072 0.000 1.139 203 W CA -0.508 56.857 57.345 0.034 0.000 1.139 203 W CB 1.222 30.716 29.460 0.057 0.000 1.439 203 W HN 0.105 nan 8.180 nan 0.000 0.558 204 L N 2.271 123.706 121.223 0.355 0.000 2.438 204 L HA 0.699 5.035 4.340 -0.006 0.000 0.270 204 L C 0.017 177.060 176.870 0.288 0.000 0.972 204 L CA -1.164 53.839 54.840 0.272 0.000 0.831 204 L CB 1.569 43.719 42.059 0.151 0.000 1.273 204 L HN 0.498 nan 8.230 nan 0.000 0.405 205 A N 2.376 125.360 122.820 0.273 0.000 2.450 205 A HA 0.824 5.140 4.320 -0.006 0.000 0.255 205 A C 0.098 177.746 177.584 0.106 0.000 1.096 205 A CA 0.363 52.478 52.037 0.130 0.000 0.778 205 A CB 0.484 19.374 19.000 -0.183 0.000 1.031 205 A HN 0.876 nan 8.150 nan 0.000 0.494 206 A N 1.554 124.450 122.820 0.127 0.000 2.564 206 A HA 0.735 5.052 4.320 -0.006 0.000 0.288 206 A C 0.141 177.793 177.584 0.113 0.000 1.164 206 A CA -0.104 52.008 52.037 0.125 0.000 0.712 206 A CB 0.337 19.397 19.000 0.101 0.000 1.303 206 A HN 1.089 nan 8.150 nan 0.000 0.418 207 E N -1.281 118.974 120.200 0.093 0.000 2.660 207 E HA -0.219 4.127 4.350 -0.006 0.000 0.260 207 E C 0.673 177.309 176.600 0.059 0.000 1.122 207 E CA 0.683 57.121 56.400 0.062 0.000 0.755 207 E CB -1.636 28.080 29.700 0.027 0.000 1.345 207 E HN 1.105 nan 8.360 nan 0.000 0.421 208 G N -0.331 108.415 108.800 -0.090 0.000 2.522 208 G HA2 0.522 4.479 3.960 -0.006 0.000 0.304 208 G HA3 0.522 4.479 3.960 -0.006 0.000 0.304 208 G C -0.317 174.103 174.900 -0.800 0.000 1.210 208 G CA -0.484 44.364 45.100 -0.419 0.000 0.960 208 G HN 0.055 nan 8.290 nan 0.000 0.497 209 V N 0.919 120.412 119.914 -0.703 0.000 2.350 209 V HA 0.307 4.424 4.120 -0.006 0.000 0.285 209 V C -1.269 174.523 176.094 -0.504 0.000 1.014 209 V CA -0.601 61.356 62.300 -0.571 0.000 0.831 209 V CB 0.491 32.124 31.823 -0.317 0.000 1.000 209 V HN 0.603 nan 8.190 nan 0.000 0.433 210 Y N 4.566 124.837 120.300 -0.048 0.000 2.335 210 Y HA 0.554 5.100 4.550 -0.006 0.000 0.339 210 Y C 0.451 176.331 175.900 -0.034 0.000 0.987 210 Y CA -0.962 57.105 58.100 -0.055 0.000 1.140 210 Y CB 1.028 39.444 38.460 -0.073 0.000 1.173 210 Y HN 0.397 nan 8.280 nan 0.000 0.486 211 L N 5.577 126.865 121.223 0.109 0.000 2.461 211 L HA 0.166 4.503 4.340 -0.006 0.000 0.272 211 L C -2.059 174.855 176.870 0.074 0.000 1.197 211 L CA -1.891 52.990 54.840 0.068 0.000 0.836 211 L CB 0.171 42.269 42.059 0.066 0.000 1.105 211 L HN 0.342 nan 8.230 nan 0.000 0.477 212 P HA 0.001 nan 4.420 nan 0.000 0.265 212 P C -0.452 176.877 177.300 0.049 0.000 1.187 212 P CA -0.021 63.107 63.100 0.046 0.000 0.766 212 P CB 0.403 32.123 31.700 0.034 0.000 0.820 213 L N 3.867 125.115 121.223 0.042 0.000 2.410 213 L HA 0.048 4.385 4.340 -0.006 0.000 0.273 213 L C 1.682 178.577 176.870 0.042 0.000 1.144 213 L CA -0.049 54.816 54.840 0.042 0.000 0.863 213 L CB 0.039 42.116 42.059 0.030 0.000 1.140 213 L HN 0.356 nan 8.230 nan 0.000 0.463 214 N N 2.922 121.652 118.700 0.051 0.000 2.430 214 N HA -0.115 4.621 4.740 -0.006 0.000 0.186 214 N C -0.028 175.504 175.510 0.036 0.000 1.032 214 N CA 0.788 53.865 53.050 0.045 0.000 0.893 214 N CB 0.025 38.544 38.487 0.053 0.000 0.957 214 N HN 0.648 nan 8.380 nan 0.000 0.442 215 E N 0.000 120.221 120.200 0.036 0.000 2.725 215 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 215 E CA 0.000 56.417 56.400 0.028 0.000 0.976 215 E CB 0.000 29.715 29.700 0.024 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440