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 3deo_1_A DATA FIRST_RESID 85 DATA SEQUENCE EVNKIIGSRT AGEGAMEYLI EWKDGHSPSW VPSSYIAADV VSEYETPWWT DATA SEQUENCE AARKADEQAL SQLLEDRDVD AVDENGRTAL LFVAGLGSDK CVRLLAEAGA DATA SEQUENCE DLDHRDMRGG LTALHMAAGY VRPEVVEALV ELGADIEVED ERGLTALELA DATA SEQUENCE REILKTTPKG NPMQFGRRIG LEKVINVLEG QVF 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.791 176.600 0.318 0.000 1.382 85 E CA 0.000 56.539 56.400 0.232 0.000 0.976 85 E CB 0.000 29.825 29.700 0.208 0.000 0.812 86 V N 2.248 122.257 119.914 0.157 0.000 2.470 86 V HA 0.041 4.168 4.120 0.010 0.000 0.276 86 V C 1.238 177.309 176.094 -0.039 0.000 1.040 86 V CA 0.312 62.588 62.300 -0.040 0.000 1.008 86 V CB 0.820 32.568 31.823 -0.126 0.000 0.990 86 V HN 0.317 nan 8.190 nan 0.000 0.477 87 N N 4.151 122.813 118.700 -0.064 0.000 2.148 87 N HA -0.008 4.738 4.740 0.010 0.000 0.186 87 N C 0.421 175.878 175.510 -0.088 0.000 1.031 87 N CA 1.278 54.298 53.050 -0.050 0.000 0.848 87 N CB 0.276 38.743 38.487 -0.034 0.000 1.005 87 N HN 0.842 nan 8.380 nan 0.000 0.427 88 K N -1.291 119.017 120.400 -0.154 0.000 2.575 88 K HA 0.315 4.641 4.320 0.010 0.000 0.279 88 K C -1.374 175.059 176.600 -0.279 0.000 0.969 88 K CA -0.717 55.471 56.287 -0.165 0.000 0.868 88 K CB 0.971 33.413 32.500 -0.097 0.000 1.457 88 K HN -0.117 nan 8.250 nan 0.000 0.426 89 I N 2.695 123.070 120.570 -0.325 0.000 2.395 89 I HA 0.185 4.361 4.170 0.010 0.000 0.289 89 I C 0.938 176.794 176.117 -0.436 0.000 1.023 89 I CA -0.560 60.426 61.300 -0.524 0.000 1.350 89 I CB 0.857 38.313 38.000 -0.906 0.000 1.409 89 I HN 0.683 nan 8.210 nan 0.000 0.507 90 I N 2.083 122.414 120.570 -0.397 0.000 4.147 90 I HA 0.614 4.790 4.170 0.010 0.000 0.329 90 I C 0.386 176.408 176.117 -0.159 0.000 1.424 90 I CA -0.212 60.961 61.300 -0.211 0.000 1.127 90 I CB 0.619 38.499 38.000 -0.200 0.000 1.128 90 I HN 0.565 nan 8.210 nan 0.000 0.417 91 G N 0.865 109.528 108.800 -0.228 0.000 2.519 91 G HA2 0.507 4.474 3.960 0.010 0.000 0.292 91 G HA3 0.507 4.474 3.960 0.010 0.000 0.292 91 G C -1.455 173.500 174.900 0.092 0.000 1.507 91 G CA -0.019 45.064 45.100 -0.029 0.000 0.806 91 G HN 0.302 nan 8.290 nan 0.000 0.523 92 S N -0.659 115.202 115.700 0.269 0.000 2.569 92 S HA 0.923 5.399 4.470 0.010 0.000 0.280 92 S C -0.492 174.147 174.600 0.066 0.000 1.111 92 S CA -0.798 57.498 58.200 0.161 0.000 0.887 92 S CB 2.554 65.823 63.200 0.115 0.000 1.095 92 S HN 1.519 nan 8.310 nan 0.000 0.476 93 R N -0.421 119.969 120.500 -0.183 0.000 2.680 93 R HA 0.644 4.990 4.340 0.010 0.000 0.269 93 R C -0.835 175.265 176.300 -0.334 0.000 1.026 93 R CA -0.776 55.115 56.100 -0.348 0.000 0.889 93 R CB 0.846 30.723 30.300 -0.704 0.000 1.241 93 R HN 0.749 nan 8.270 nan 0.000 0.463 94 T N -0.427 113.973 114.554 -0.257 0.000 2.868 94 T HA 0.707 5.063 4.350 0.010 0.000 0.292 94 T C 0.191 174.764 174.700 -0.211 0.000 1.028 94 T CA -0.258 61.730 62.100 -0.188 0.000 1.059 94 T CB 1.455 70.252 68.868 -0.118 0.000 0.991 94 T HN 0.819 nan 8.240 nan 0.000 0.531 95 A N 0.548 123.276 122.820 -0.153 0.000 2.515 95 A HA 0.878 5.204 4.320 0.010 0.000 0.298 95 A C 0.737 178.271 177.584 -0.084 0.000 1.059 95 A CA -0.162 51.787 52.037 -0.146 0.000 0.698 95 A CB 1.020 19.924 19.000 -0.161 0.000 1.289 95 A HN 2.130 nan 8.150 nan 0.000 0.404 96 G N 0.929 109.685 108.800 -0.073 0.000 2.614 96 G HA2 -0.197 3.769 3.960 0.010 0.000 0.303 96 G HA3 -0.197 3.769 3.960 0.010 0.000 0.303 96 G C -0.095 174.791 174.900 -0.023 0.000 1.270 96 G CA 0.936 46.011 45.100 -0.042 0.000 0.988 96 G HN 1.104 nan 8.290 nan 0.000 0.551 97 E N 1.227 121.422 120.200 -0.008 0.000 2.070 97 E HA 0.501 4.857 4.350 0.010 0.000 0.261 97 E C 0.736 177.349 176.600 0.023 0.000 0.926 97 E CA 0.826 57.231 56.400 0.008 0.000 0.760 97 E CB 0.573 30.276 29.700 0.004 0.000 1.133 97 E HN 1.968 nan 8.360 nan 0.000 0.420 98 G N 2.174 110.999 108.800 0.043 0.000 2.157 98 G HA2 -0.240 3.726 3.960 0.010 0.000 0.239 98 G HA3 -0.240 3.726 3.960 0.010 0.000 0.239 98 G C 0.324 175.255 174.900 0.051 0.000 0.982 98 G CA -0.072 45.070 45.100 0.070 0.000 0.650 98 G HN 0.704 nan 8.290 nan 0.000 0.527 99 A N 0.369 123.198 122.820 0.015 0.000 2.306 99 A HA 0.914 5.240 4.320 0.010 0.000 0.330 99 A C 0.190 177.752 177.584 -0.036 0.000 1.146 99 A CA -0.365 51.673 52.037 0.002 0.000 0.827 99 A CB 0.763 19.753 19.000 -0.017 0.000 1.178 99 A HN 0.341 nan 8.150 nan 0.000 0.490 100 M N 1.278 120.856 119.600 -0.036 0.000 2.436 100 M HA 0.464 4.950 4.480 0.010 0.000 0.331 100 M C -0.384 175.768 176.300 -0.247 0.000 1.135 100 M CA -0.048 55.157 55.300 -0.159 0.000 0.987 100 M CB 1.248 33.798 32.600 -0.084 0.000 1.687 100 M HN 0.814 nan 8.290 nan 0.000 0.445 101 E N 1.148 121.096 120.200 -0.420 0.000 2.336 101 E HA 0.631 4.987 4.350 0.010 0.000 0.267 101 E C -1.773 174.546 176.600 -0.468 0.000 0.906 101 E CA -0.617 55.609 56.400 -0.289 0.000 0.781 101 E CB 2.720 32.349 29.700 -0.119 0.000 1.261 101 E HN 0.444 nan 8.360 nan 0.000 0.436 102 Y N 0.482 120.908 120.300 0.209 0.000 2.477 102 Y HA 0.351 4.907 4.550 0.010 0.000 0.347 102 Y C -0.701 175.094 175.900 -0.175 0.000 0.981 102 Y CA -1.017 57.107 58.100 0.040 0.000 1.033 102 Y CB 1.389 39.750 38.460 -0.164 0.000 1.245 102 Y HN 0.334 nan 8.280 nan 0.000 0.455 103 L N 4.839 125.759 121.223 -0.506 0.000 2.265 103 L HA 0.508 4.854 4.340 0.010 0.000 0.288 103 L C -1.231 175.246 176.870 -0.656 0.000 1.058 103 L CA -0.293 53.935 54.840 -1.020 0.000 0.809 103 L CB 0.030 41.159 42.059 -1.550 0.000 1.179 103 L HN 0.385 nan 8.230 nan 0.000 0.429 104 I N 4.684 124.848 120.570 -0.678 0.000 2.354 104 I HA 0.297 4.473 4.170 0.010 0.000 0.292 104 I C 0.232 175.835 176.117 -0.856 0.000 0.989 104 I CA -0.370 60.422 61.300 -0.847 0.000 1.188 104 I CB 1.397 38.571 38.000 -1.376 0.000 1.342 104 I HN 0.666 nan 8.210 nan 0.000 0.457 105 E N 6.326 126.173 120.200 -0.589 0.000 2.129 105 E HA 0.137 4.493 4.350 0.010 0.000 0.283 105 E C -1.224 175.165 176.600 -0.351 0.000 1.080 105 E CA -0.498 55.677 56.400 -0.376 0.000 0.867 105 E CB 0.585 30.160 29.700 -0.209 0.000 1.056 105 E HN 0.395 nan 8.360 nan 0.000 0.404 106 W N 4.559 125.849 121.300 -0.016 0.000 2.261 106 W HA 0.197 4.864 4.660 0.012 0.000 0.323 106 W C 1.444 177.964 176.519 0.002 0.000 1.243 106 W CA -0.682 56.663 57.345 0.000 0.000 1.210 106 W CB 0.795 30.276 29.460 0.035 0.000 1.149 106 W HN 0.514 nan 8.180 nan 0.000 0.562 107 K N 1.068 121.625 120.400 0.263 0.000 2.063 107 K HA -0.212 4.114 4.320 0.010 0.000 0.208 107 K C 1.429 178.107 176.600 0.131 0.000 1.048 107 K CA 1.965 58.339 56.287 0.145 0.000 0.928 107 K CB -0.230 32.340 32.500 0.116 0.000 0.713 107 K HN 0.602 nan 8.250 nan 0.000 0.442 108 D N -0.975 119.514 120.400 0.149 0.000 2.371 108 D HA -0.048 4.598 4.640 0.010 0.000 0.221 108 D C 1.132 177.493 176.300 0.101 0.000 0.986 108 D CA 1.121 55.177 54.000 0.092 0.000 0.899 108 D CB 0.131 40.960 40.800 0.048 0.000 0.902 108 D HN 0.365 nan 8.370 nan 0.000 0.530 109 G N -0.572 108.320 108.800 0.152 0.000 2.195 109 G HA2 -0.276 3.690 3.960 0.010 0.000 0.224 109 G HA3 -0.276 3.690 3.960 0.010 0.000 0.224 109 G C 0.192 175.177 174.900 0.141 0.000 0.990 109 G CA 0.101 45.274 45.100 0.121 0.000 0.639 109 G HN 0.706 nan 8.290 nan 0.000 0.514 110 H N 1.704 120.829 119.070 0.091 0.000 3.016 110 H HA 0.351 4.913 4.556 0.010 0.000 0.345 110 H C 0.674 176.116 175.328 0.190 0.000 1.066 110 H CA 1.179 57.272 56.048 0.075 0.000 1.390 110 H CB 0.520 30.232 29.762 -0.082 0.000 1.344 110 H HN 0.222 nan 8.280 nan 0.000 0.605 111 S N 5.130 120.665 115.700 -0.276 0.000 2.558 111 S HA 0.049 4.525 4.470 0.010 0.000 0.288 111 S C -2.180 172.577 174.600 0.262 0.000 1.318 111 S CA -0.885 57.286 58.200 -0.048 0.000 1.056 111 S CB 0.486 63.590 63.200 -0.160 0.000 0.853 111 S HN 0.564 nan 8.310 nan 0.000 0.505 112 P HA 0.102 nan 4.420 nan 0.000 0.266 112 P C -0.675 176.647 177.300 0.037 0.000 1.195 112 P CA 0.019 63.115 63.100 -0.007 0.000 0.768 112 P CB 0.527 32.116 31.700 -0.184 0.000 0.838 113 S N 1.052 116.776 115.700 0.040 0.000 2.618 113 S HA 0.578 5.054 4.470 0.010 0.000 0.277 113 S C -1.656 172.888 174.600 -0.093 0.000 1.138 113 S CA -0.949 57.298 58.200 0.078 0.000 0.844 113 S CB 0.804 64.249 63.200 0.407 0.000 1.127 113 S HN 0.275 nan 8.310 nan 0.000 0.474 114 W N 1.516 122.866 121.300 0.083 0.000 2.322 114 W HA 0.580 5.246 4.660 0.010 0.000 0.307 114 W C -0.028 176.497 176.519 0.009 0.000 1.220 114 W CA -0.470 56.876 57.345 0.001 0.000 1.210 114 W CB 1.538 30.977 29.460 -0.035 0.000 1.223 114 W HN 0.700 nan 8.180 nan 0.000 0.511 115 V N 1.895 121.931 119.914 0.203 0.000 2.876 115 V HA 0.659 4.786 4.120 0.010 0.000 0.312 115 V C -2.684 173.331 176.094 -0.132 0.000 1.085 115 V CA -3.653 58.646 62.300 -0.002 0.000 0.945 115 V CB 1.694 33.590 31.823 0.123 0.000 1.017 115 V HN 0.250 nan 8.190 nan 0.000 0.428 116 P HA 0.100 nan 4.420 nan 0.000 0.266 116 P C 1.120 178.387 177.300 -0.055 0.000 1.193 116 P CA 0.515 63.433 63.100 -0.303 0.000 0.770 116 P CB 0.776 32.191 31.700 -0.476 0.000 0.836 117 S N 2.201 117.976 115.700 0.124 0.000 2.392 117 S HA -0.196 4.280 4.470 0.010 0.000 0.232 117 S C 1.837 176.557 174.600 0.199 0.000 1.041 117 S CA 2.188 60.554 58.200 0.276 0.000 1.026 117 S CB -0.949 62.446 63.200 0.325 0.000 0.845 117 S HN 0.633 nan 8.310 nan 0.000 0.465 118 S N -0.546 115.268 115.700 0.190 0.000 2.507 118 S HA -0.034 4.442 4.470 0.010 0.000 0.235 118 S C 1.413 176.219 174.600 0.344 0.000 0.988 118 S CA 0.577 58.918 58.200 0.236 0.000 0.944 118 S CB -0.663 62.680 63.200 0.239 0.000 0.762 118 S HN 0.627 nan 8.310 nan 0.000 0.526 119 Y N 2.398 122.762 120.300 0.106 0.000 2.561 119 Y HA 0.424 4.981 4.550 0.012 0.000 0.291 119 Y C 1.147 177.108 175.900 0.102 0.000 1.141 119 Y CA -1.323 56.840 58.100 0.106 0.000 1.303 119 Y CB -0.548 37.996 38.460 0.139 0.000 1.015 119 Y HN 0.515 nan 8.280 nan 0.000 0.547 120 I N -3.906 116.806 120.570 0.238 0.000 3.322 120 I HA 0.838 5.014 4.170 0.010 0.000 0.313 120 I C -0.219 175.945 176.117 0.078 0.000 1.129 120 I CA -1.987 59.395 61.300 0.138 0.000 0.963 120 I CB 1.318 39.369 38.000 0.086 0.000 1.273 120 I HN -0.288 nan 8.210 nan 0.000 0.473 121 A N 1.103 123.946 122.820 0.039 0.000 2.440 121 A HA 0.600 4.926 4.320 0.010 0.000 0.251 121 A C 1.197 178.787 177.584 0.010 0.000 1.089 121 A CA 0.231 52.284 52.037 0.026 0.000 0.779 121 A CB 0.585 19.594 19.000 0.016 0.000 1.022 121 A HN 1.095 nan 8.150 nan 0.000 0.492 122 A N 1.933 124.768 122.820 0.024 0.000 1.940 122 A HA -0.173 4.153 4.320 0.010 0.000 0.219 122 A C 1.726 179.317 177.584 0.012 0.000 1.176 122 A CA 1.984 54.036 52.037 0.025 0.000 0.631 122 A CB -0.522 18.501 19.000 0.038 0.000 0.814 122 A HN 0.934 nan 8.150 nan 0.000 0.446 123 D N 0.040 120.446 120.400 0.010 0.000 2.178 123 D HA -0.104 4.542 4.640 0.010 0.000 0.202 123 D C 1.760 178.059 176.300 -0.003 0.000 0.974 123 D CA 1.611 55.617 54.000 0.010 0.000 0.841 123 D CB -0.793 40.014 40.800 0.012 0.000 0.953 123 D HN 0.265 nan 8.370 nan 0.000 0.478 124 V N 0.843 120.742 119.914 -0.026 0.000 2.379 124 V HA -0.178 3.948 4.120 0.010 0.000 0.245 124 V C 2.949 178.989 176.094 -0.091 0.000 1.044 124 V CA 1.056 63.325 62.300 -0.052 0.000 1.036 124 V CB -0.292 31.485 31.823 -0.077 0.000 0.664 124 V HN 0.096 nan 8.190 nan 0.000 0.453 125 V N -0.107 119.722 119.914 -0.141 0.000 2.295 125 V HA -0.246 3.880 4.120 0.010 0.000 0.246 125 V C 2.603 178.672 176.094 -0.042 0.000 1.049 125 V CA 2.392 64.546 62.300 -0.244 0.000 1.024 125 V CB -0.761 30.908 31.823 -0.256 0.000 0.648 125 V HN 0.539 nan 8.190 nan 0.000 0.447 126 S N -0.572 115.142 115.700 0.023 0.000 2.359 126 S HA -0.261 4.216 4.470 0.010 0.000 0.224 126 S C 1.949 176.604 174.600 0.092 0.000 1.035 126 S CA 1.843 60.094 58.200 0.085 0.000 1.018 126 S CB -0.319 62.920 63.200 0.066 0.000 0.876 126 S HN 0.685 nan 8.310 nan 0.000 0.448 127 E N -0.394 119.842 120.200 0.060 0.000 2.085 127 E HA -0.193 4.163 4.350 0.010 0.000 0.194 127 E C 1.865 178.510 176.600 0.073 0.000 0.994 127 E CA 1.334 57.768 56.400 0.057 0.000 0.801 127 E CB -0.231 29.493 29.700 0.040 0.000 0.743 127 E HN 0.609 nan 8.360 nan 0.000 0.453 128 Y N 1.700 121.968 120.300 -0.053 0.000 2.181 128 Y HA -0.188 4.368 4.550 0.010 0.000 0.288 128 Y C 2.004 177.903 175.900 -0.001 0.000 1.146 128 Y CA 1.360 59.425 58.100 -0.059 0.000 1.164 128 Y CB 0.244 38.614 38.460 -0.149 0.000 0.982 128 Y HN -0.063 nan 8.280 nan 0.000 0.515 129 E N -0.804 119.455 120.200 0.098 0.000 2.274 129 E HA -0.108 4.248 4.350 0.010 0.000 0.194 129 E C 2.127 178.777 176.600 0.083 0.000 0.996 129 E CA 1.193 57.657 56.400 0.106 0.000 0.840 129 E CB -0.424 29.516 29.700 0.400 0.000 0.772 129 E HN 0.469 nan 8.360 nan 0.000 0.491 130 T N 1.723 116.344 114.554 0.111 0.000 2.665 130 T HA -0.123 4.233 4.350 0.010 0.000 0.268 130 T C -0.975 173.748 174.700 0.038 0.000 1.035 130 T CA 1.623 63.800 62.100 0.128 0.000 1.151 130 T CB -1.064 67.853 68.868 0.082 0.000 0.862 130 T HN 0.164 nan 8.240 nan 0.000 0.438 131 P HA -0.101 nan 4.420 nan 0.000 0.220 131 P C 1.273 178.530 177.300 -0.071 0.000 1.148 131 P CA 0.869 63.932 63.100 -0.060 0.000 0.803 131 P CB -0.228 31.419 31.700 -0.088 0.000 0.782 132 W N -0.309 120.780 121.300 -0.352 0.000 2.378 132 W HA -0.136 4.523 4.660 -0.002 0.000 0.313 132 W C 1.627 177.861 176.519 -0.475 0.000 1.197 132 W CA 0.867 57.911 57.345 -0.501 0.000 1.304 132 W CB -0.946 28.052 29.460 -0.770 0.000 1.148 132 W HN -0.051 nan 8.180 nan 0.000 0.494 133 W N 0.734 122.020 121.300 -0.023 0.000 2.374 133 W HA -0.173 4.491 4.660 0.006 0.000 0.288 133 W C 2.629 178.975 176.519 -0.288 0.000 1.218 133 W CA 1.608 58.825 57.345 -0.214 0.000 1.245 133 W CB -0.973 28.413 29.460 -0.123 0.000 1.126 133 W HN -0.281 nan 8.180 nan 0.000 0.545 134 T N 0.479 115.015 114.554 -0.030 0.000 2.708 134 T HA -0.216 4.140 4.350 0.010 0.000 0.266 134 T C 2.064 176.671 174.700 -0.155 0.000 1.037 134 T CA 1.877 63.928 62.100 -0.082 0.000 1.146 134 T CB -0.781 68.055 68.868 -0.055 0.000 0.865 134 T HN 0.209 nan 8.240 nan 0.000 0.435 135 A N 1.458 124.147 122.820 -0.217 0.000 1.908 135 A HA 0.078 4.404 4.320 0.010 0.000 0.218 135 A C 2.629 180.022 177.584 -0.319 0.000 1.181 135 A CA 2.000 53.878 52.037 -0.265 0.000 0.627 135 A CB -1.127 17.687 19.000 -0.311 0.000 0.818 135 A HN 0.519 nan 8.150 nan 0.000 0.445 136 A N -0.343 122.219 122.820 -0.430 0.000 1.877 136 A HA -0.144 4.182 4.320 0.010 0.000 0.216 136 A C 2.231 179.701 177.584 -0.191 0.000 1.186 136 A CA 1.459 53.296 52.037 -0.335 0.000 0.620 136 A CB -0.453 18.368 19.000 -0.298 0.000 0.822 136 A HN 0.529 nan 8.150 nan 0.000 0.443 137 R N -0.399 119.969 120.500 -0.220 0.000 2.189 137 R HA -0.012 4.335 4.340 0.010 0.000 0.223 137 R C 1.467 177.694 176.300 -0.123 0.000 1.092 137 R CA 1.138 57.127 56.100 -0.185 0.000 0.989 137 R CB -0.124 30.035 30.300 -0.234 0.000 0.876 137 R HN 0.451 nan 8.270 nan 0.000 0.457 138 K N 0.138 120.463 120.400 -0.125 0.000 2.444 138 K HA 0.156 4.482 4.320 0.010 0.000 0.193 138 K C 0.514 177.061 176.600 -0.089 0.000 1.024 138 K CA 0.484 56.714 56.287 -0.095 0.000 1.077 138 K CB 0.611 33.057 32.500 -0.090 0.000 0.833 138 K HN 0.111 nan 8.250 nan 0.000 0.517 139 A N 2.873 125.631 122.820 -0.103 0.000 2.640 139 A HA -0.187 4.139 4.320 0.010 0.000 0.300 139 A C -0.161 177.369 177.584 -0.091 0.000 1.499 139 A CA 0.960 52.941 52.037 -0.092 0.000 0.759 139 A CB -1.786 17.177 19.000 -0.061 0.000 1.048 139 A HN 0.428 nan 8.150 nan 0.000 0.450 140 D N 0.051 120.382 120.400 -0.116 0.000 2.453 140 D HA 0.264 4.910 4.640 0.010 0.000 0.223 140 D C 1.097 177.338 176.300 -0.099 0.000 1.183 140 D CA 0.238 54.180 54.000 -0.098 0.000 0.933 140 D CB 0.306 41.044 40.800 -0.103 0.000 1.038 140 D HN 0.636 nan 8.370 nan 0.000 0.513 141 E N 2.498 122.655 120.200 -0.072 0.000 2.058 141 E HA -0.302 4.054 4.350 0.010 0.000 0.194 141 E C 1.370 177.944 176.600 -0.044 0.000 0.997 141 E CA 1.011 57.376 56.400 -0.058 0.000 0.801 141 E CB 0.276 29.953 29.700 -0.039 0.000 0.746 141 E HN 0.371 nan 8.360 nan 0.000 0.450 142 Q N 0.681 120.459 119.800 -0.038 0.000 2.077 142 Q HA -0.183 4.163 4.340 0.010 0.000 0.206 142 Q C 1.851 177.836 176.000 -0.026 0.000 0.989 142 Q CA 2.410 58.197 55.803 -0.026 0.000 0.853 142 Q CB -0.583 28.140 28.738 -0.024 0.000 0.907 142 Q HN 0.338 nan 8.270 nan 0.000 0.418 143 A N -0.111 122.682 122.820 -0.045 0.000 1.898 143 A HA -0.082 4.244 4.320 0.010 0.000 0.216 143 A C 2.175 179.742 177.584 -0.029 0.000 1.181 143 A CA 1.322 53.333 52.037 -0.043 0.000 0.620 143 A CB -0.734 18.224 19.000 -0.070 0.000 0.819 143 A HN 0.450 nan 8.150 nan 0.000 0.442 144 L N -0.785 120.391 121.223 -0.079 0.000 2.042 144 L HA -0.180 4.167 4.340 0.010 0.000 0.210 144 L C 2.903 179.830 176.870 0.096 0.000 1.076 144 L CA 1.563 56.367 54.840 -0.060 0.000 0.749 144 L CB -0.497 41.444 42.059 -0.197 0.000 0.893 144 L HN 0.466 nan 8.230 nan 0.000 0.432 145 S N -0.748 114.976 115.700 0.040 0.000 2.368 145 S HA -0.233 4.243 4.470 0.010 0.000 0.225 145 S C 1.973 176.606 174.600 0.055 0.000 1.030 145 S CA 1.459 59.689 58.200 0.050 0.000 0.999 145 S CB -0.052 63.160 63.200 0.021 0.000 0.844 145 S HN 0.447 nan 8.310 nan 0.000 0.459 146 Q N 0.138 119.963 119.800 0.042 0.000 2.046 146 Q HA 0.013 4.359 4.340 0.010 0.000 0.200 146 Q C 2.277 178.306 176.000 0.049 0.000 0.975 146 Q CA 1.385 57.208 55.803 0.033 0.000 0.836 146 Q CB -0.283 28.464 28.738 0.015 0.000 0.896 146 Q HN 0.492 nan 8.270 nan 0.000 0.428 147 L N 0.463 121.741 121.223 0.092 0.000 2.201 147 L HA -0.158 4.188 4.340 0.010 0.000 0.212 147 L C 2.143 179.046 176.870 0.054 0.000 1.105 147 L CA 0.601 55.503 54.840 0.103 0.000 0.775 147 L CB -0.261 41.953 42.059 0.258 0.000 0.913 147 L HN 0.245 nan 8.230 nan 0.000 0.440 148 L N -0.362 120.928 121.223 0.112 0.000 2.353 148 L HA -0.195 4.151 4.340 0.010 0.000 0.220 148 L C 2.361 179.226 176.870 -0.009 0.000 1.133 148 L CA 0.872 55.727 54.840 0.026 0.000 0.798 148 L CB -0.369 41.748 42.059 0.098 0.000 0.922 148 L HN 0.335 nan 8.230 nan 0.000 0.445 149 E N -0.185 120.021 120.200 0.009 0.000 2.153 149 E HA -0.203 4.153 4.350 0.010 0.000 0.194 149 E C 0.897 177.501 176.600 0.007 0.000 0.988 149 E CA 1.192 57.597 56.400 0.009 0.000 0.811 149 E CB 0.101 29.809 29.700 0.013 0.000 0.746 149 E HN 0.557 nan 8.360 nan 0.000 0.466 150 D N -0.848 119.554 120.400 0.002 0.000 2.500 150 D HA 0.134 4.780 4.640 0.010 0.000 0.218 150 D C 0.210 176.528 176.300 0.031 0.000 1.140 150 D CA 0.105 54.123 54.000 0.030 0.000 0.830 150 D CB 0.839 41.673 40.800 0.056 0.000 1.055 150 D HN -0.023 nan 8.370 nan 0.000 0.512 151 R N 0.553 121.007 120.500 -0.077 0.000 2.854 151 R HA 0.280 4.626 4.340 0.010 0.000 0.271 151 R C -0.509 175.610 176.300 -0.301 0.000 0.996 151 R CA -0.744 55.240 56.100 -0.193 0.000 0.961 151 R CB 1.904 31.949 30.300 -0.425 0.000 1.182 151 R HN -0.167 nan 8.270 nan 0.000 0.479 152 D N 1.361 121.560 120.400 -0.335 0.000 2.348 152 D HA -0.021 4.625 4.640 0.010 0.000 0.253 152 D C 1.017 177.070 176.300 -0.411 0.000 1.161 152 D CA 0.149 53.972 54.000 -0.296 0.000 0.876 152 D CB 1.955 42.611 40.800 -0.240 0.000 1.160 152 D HN 0.239 nan 8.370 nan 0.000 0.459 153 V N 4.012 123.795 119.914 -0.219 0.000 2.453 153 V HA -0.220 3.906 4.120 0.010 0.000 0.252 153 V C 0.785 176.900 176.094 0.035 0.000 1.068 153 V CA 1.879 64.154 62.300 -0.042 0.000 1.070 153 V CB -0.021 31.827 31.823 0.042 0.000 0.664 153 V HN 0.492 nan 8.190 nan 0.000 0.461 154 D N 0.290 120.657 120.400 -0.056 0.000 2.463 154 D HA 0.360 5.006 4.640 0.010 0.000 0.224 154 D C 0.590 176.866 176.300 -0.040 0.000 1.174 154 D CA 0.601 54.580 54.000 -0.036 0.000 0.829 154 D CB 0.156 40.917 40.800 -0.064 0.000 0.993 154 D HN 0.554 nan 8.370 nan 0.000 0.497 155 A N 0.612 123.384 122.820 -0.081 0.000 2.587 155 A HA 0.230 4.556 4.320 0.010 0.000 0.235 155 A C 0.618 178.396 177.584 0.323 0.000 1.044 155 A CA 0.132 52.173 52.037 0.007 0.000 0.754 155 A CB 0.153 19.009 19.000 -0.240 0.000 0.968 155 A HN 0.138 nan 8.150 nan 0.000 0.509 156 V N 0.918 121.037 119.914 0.341 0.000 2.715 156 V HA 0.712 4.838 4.120 0.010 0.000 0.310 156 V C -0.214 176.124 176.094 0.407 0.000 1.054 156 V CA -0.706 61.812 62.300 0.364 0.000 0.928 156 V CB 1.734 33.666 31.823 0.182 0.000 1.007 156 V HN 0.979 nan 8.190 nan 0.000 0.437 157 D N 1.905 122.389 120.400 0.140 0.000 2.511 157 D HA 0.161 4.807 4.640 0.010 0.000 0.276 157 D C 1.100 177.398 176.300 -0.002 0.000 1.220 157 D CA 0.008 53.958 54.000 -0.084 0.000 1.077 157 D CB 0.518 40.947 40.800 -0.619 0.000 1.126 157 D HN 0.785 nan 8.370 nan 0.000 0.583 158 E N -0.471 119.709 120.200 -0.032 0.000 2.333 158 E HA -0.226 4.130 4.350 0.010 0.000 0.198 158 E C 0.254 176.857 176.600 0.004 0.000 1.007 158 E CA 1.036 57.440 56.400 0.006 0.000 0.845 158 E CB -0.656 29.044 29.700 -0.001 0.000 0.766 158 E HN 0.491 nan 8.360 nan 0.000 0.507 159 N N -0.170 118.521 118.700 -0.015 0.000 2.203 159 N HA 0.191 4.937 4.740 0.010 0.000 0.207 159 N C 0.471 175.983 175.510 0.004 0.000 1.130 159 N CA 0.283 53.327 53.050 -0.010 0.000 0.861 159 N CB 1.419 39.893 38.487 -0.022 0.000 1.005 159 N HN 0.305 nan 8.380 nan 0.000 0.507 160 G N 1.052 109.878 108.800 0.042 0.000 2.143 160 G HA2 -0.314 3.653 3.960 0.010 0.000 0.248 160 G HA3 -0.314 3.653 3.960 0.010 0.000 0.248 160 G C 0.020 175.030 174.900 0.185 0.000 0.991 160 G CA -0.089 45.090 45.100 0.132 0.000 0.689 160 G HN 0.176 nan 8.290 nan 0.000 0.522 161 R N 1.001 121.510 120.500 0.015 0.000 2.441 161 R HA 0.620 4.967 4.340 0.010 0.000 0.284 161 R C 1.123 177.458 176.300 0.058 0.000 1.070 161 R CA 0.575 56.610 56.100 -0.108 0.000 1.047 161 R CB 0.831 30.799 30.300 -0.553 0.000 1.016 161 R HN 0.415 nan 8.270 nan 0.000 0.477 162 T N -1.367 113.220 114.554 0.055 0.000 2.936 162 T HA 0.498 4.854 4.350 0.010 0.000 0.282 162 T C 1.266 176.238 174.700 0.453 0.000 1.003 162 T CA -0.386 61.882 62.100 0.280 0.000 1.005 162 T CB 1.701 70.565 68.868 -0.007 0.000 1.097 162 T HN 0.446 nan 8.240 nan 0.000 0.532 163 A N 0.365 123.538 122.820 0.589 0.000 1.940 163 A HA -0.022 4.304 4.320 0.010 0.000 0.219 163 A C 2.156 179.873 177.584 0.222 0.000 1.176 163 A CA 1.688 53.968 52.037 0.405 0.000 0.631 163 A CB -1.167 17.844 19.000 0.018 0.000 0.814 163 A HN 0.846 nan 8.150 nan 0.000 0.446 164 L N -0.902 120.414 121.223 0.155 0.000 2.043 164 L HA -0.187 4.159 4.340 0.010 0.000 0.212 164 L C 2.187 179.087 176.870 0.050 0.000 1.075 164 L CA 1.797 56.688 54.840 0.085 0.000 0.752 164 L CB -0.441 41.665 42.059 0.078 0.000 0.891 164 L HN 0.306 nan 8.230 nan 0.000 0.432 165 L N -1.722 119.502 121.223 0.002 0.000 2.056 165 L HA -0.153 4.193 4.340 0.010 0.000 0.207 165 L C 2.205 178.993 176.870 -0.138 0.000 1.078 165 L CA 1.623 56.404 54.840 -0.100 0.000 0.749 165 L CB -0.917 41.014 42.059 -0.213 0.000 0.901 165 L HN 0.145 nan 8.230 nan 0.000 0.433 166 F N -0.657 119.306 119.950 0.021 0.000 2.102 166 F HA -0.174 4.357 4.527 0.007 0.000 0.298 166 F C 2.417 178.171 175.800 -0.076 0.000 1.105 166 F CA 1.646 59.626 58.000 -0.034 0.000 1.239 166 F CB -1.132 37.875 39.000 0.012 0.000 0.991 166 F HN 0.027 nan 8.300 nan 0.000 0.474 167 V N -2.186 117.802 119.914 0.125 0.000 2.719 167 V HA 0.042 4.168 4.120 0.010 0.000 0.252 167 V C 2.252 178.347 176.094 0.000 0.000 1.065 167 V CA 1.183 63.502 62.300 0.032 0.000 1.086 167 V CB -1.474 30.349 31.823 -0.000 0.000 0.700 167 V HN 0.188 nan 8.190 nan 0.000 0.467 168 A N 1.649 124.471 122.820 0.003 0.000 1.873 168 A HA 0.077 4.404 4.320 0.010 0.000 0.215 168 A C 2.394 179.961 177.584 -0.028 0.000 1.186 168 A CA 1.893 53.928 52.037 -0.002 0.000 0.616 168 A CB -1.521 17.488 19.000 0.015 0.000 0.823 168 A HN 0.685 nan 8.150 nan 0.000 0.442 169 G N -0.534 108.212 108.800 -0.091 0.000 2.432 169 G HA2 -0.128 3.838 3.960 0.010 0.000 0.219 169 G HA3 -0.128 3.838 3.960 0.010 0.000 0.219 169 G C 1.428 176.144 174.900 -0.305 0.000 1.135 169 G CA 1.157 46.088 45.100 -0.281 0.000 0.767 169 G HN 0.445 nan 8.290 nan 0.000 0.550 170 L N 0.470 121.592 121.223 -0.168 0.000 2.376 170 L HA 0.301 4.647 4.340 0.010 0.000 0.219 170 L C 1.923 178.765 176.870 -0.047 0.000 1.133 170 L CA 1.516 56.292 54.840 -0.106 0.000 0.816 170 L CB 0.005 42.027 42.059 -0.062 0.000 0.933 170 L HN 0.420 nan 8.230 nan 0.000 0.449 171 G N -1.074 107.707 108.800 -0.030 0.000 2.140 171 G HA2 -0.254 3.712 3.960 0.010 0.000 0.211 171 G HA3 -0.254 3.712 3.960 0.010 0.000 0.211 171 G C 0.419 175.312 174.900 -0.011 0.000 1.013 171 G CA 0.319 45.415 45.100 -0.006 0.000 0.705 171 G HN 0.461 nan 8.290 nan 0.000 0.508 172 S N 0.127 115.817 115.700 -0.017 0.000 2.642 172 S HA 0.411 4.887 4.470 0.010 0.000 0.309 172 S C 1.386 175.977 174.600 -0.015 0.000 1.125 172 S CA 0.572 58.761 58.200 -0.019 0.000 1.055 172 S CB 0.627 63.811 63.200 -0.027 0.000 1.157 172 S HN 0.426 nan 8.310 nan 0.000 0.513 173 D N 4.780 125.172 120.400 -0.014 0.000 2.116 173 D HA -0.184 4.462 4.640 0.010 0.000 0.193 173 D C 1.728 178.020 176.300 -0.013 0.000 0.998 173 D CA 1.803 55.795 54.000 -0.013 0.000 0.836 173 D CB 0.124 40.914 40.800 -0.017 0.000 0.951 173 D HN 0.611 nan 8.370 nan 0.000 0.449 174 K N -0.649 119.742 120.400 -0.016 0.000 2.032 174 K HA -0.109 4.217 4.320 0.010 0.000 0.209 174 K C 2.444 179.033 176.600 -0.017 0.000 1.048 174 K CA 1.478 57.755 56.287 -0.016 0.000 0.927 174 K CB -0.304 32.184 32.500 -0.019 0.000 0.712 174 K HN 0.277 nan 8.250 nan 0.000 0.441 175 C N 0.221 119.507 119.300 -0.023 0.000 2.450 175 C HA -0.021 4.445 4.460 0.010 0.000 0.279 175 C C 2.612 177.595 174.990 -0.012 0.000 1.335 175 C CA 0.134 59.134 59.018 -0.029 0.000 1.749 175 C CB -0.450 27.260 27.740 -0.050 0.000 1.963 175 C HN 0.257 nan 8.230 nan 0.000 0.501 176 V N 1.117 121.028 119.914 -0.005 0.000 2.332 176 V HA -0.248 3.878 4.120 0.010 0.000 0.248 176 V C 2.593 178.694 176.094 0.010 0.000 1.055 176 V CA 1.937 64.241 62.300 0.007 0.000 1.038 176 V CB -0.606 31.221 31.823 0.006 0.000 0.651 176 V HN 0.526 nan 8.190 nan 0.000 0.450 177 R N -0.725 119.777 120.500 0.003 0.000 2.092 177 R HA -0.098 4.248 4.340 0.010 0.000 0.231 177 R C 2.240 178.546 176.300 0.010 0.000 1.119 177 R CA 1.355 57.458 56.100 0.005 0.000 0.970 177 R CB -0.531 29.768 30.300 -0.002 0.000 0.864 177 R HN 0.407 nan 8.270 nan 0.000 0.440 178 L N 1.268 122.496 121.223 0.008 0.000 1.989 178 L HA -0.179 4.167 4.340 0.010 0.000 0.211 178 L C 1.948 178.838 176.870 0.033 0.000 1.071 178 L CA 1.771 56.620 54.840 0.015 0.000 0.749 178 L CB -0.373 41.690 42.059 0.006 0.000 0.890 178 L HN 0.116 nan 8.230 nan 0.000 0.431 179 L N -0.695 120.551 121.223 0.039 0.000 2.093 179 L HA -0.138 4.208 4.340 0.010 0.000 0.208 179 L C 2.714 179.617 176.870 0.055 0.000 1.085 179 L CA 1.047 55.927 54.840 0.068 0.000 0.755 179 L CB -1.003 41.103 42.059 0.078 0.000 0.904 179 L HN 0.396 nan 8.230 nan 0.000 0.435 180 A N 0.130 122.973 122.820 0.039 0.000 1.883 180 A HA -0.247 4.079 4.320 0.010 0.000 0.217 180 A C 2.180 179.780 177.584 0.026 0.000 1.186 180 A CA 1.861 53.916 52.037 0.031 0.000 0.624 180 A CB -0.491 18.523 19.000 0.023 0.000 0.822 180 A HN 0.450 nan 8.150 nan 0.000 0.444 181 E N -0.545 119.669 120.200 0.023 0.000 2.204 181 E HA -0.045 4.311 4.350 0.010 0.000 0.194 181 E C 1.905 178.518 176.600 0.021 0.000 0.989 181 E CA 0.755 57.167 56.400 0.019 0.000 0.824 181 E CB -0.205 29.505 29.700 0.015 0.000 0.756 181 E HN 0.618 nan 8.360 nan 0.000 0.477 182 A N -0.013 122.825 122.820 0.031 0.000 2.238 182 A HA 0.247 4.573 4.320 0.010 0.000 0.208 182 A C 1.545 179.143 177.584 0.024 0.000 1.177 182 A CA 0.811 52.867 52.037 0.032 0.000 0.804 182 A CB -0.140 18.893 19.000 0.055 0.000 0.823 182 A HN 0.321 nan 8.150 nan 0.000 0.482 183 G N -2.119 106.695 108.800 0.023 0.000 2.138 183 G HA2 0.168 4.134 3.960 0.010 0.000 0.193 183 G HA3 0.168 4.134 3.960 0.010 0.000 0.193 183 G C 0.364 175.276 174.900 0.020 0.000 0.998 183 G CA 0.055 45.163 45.100 0.015 0.000 0.668 183 G HN 1.519 nan 8.290 nan 0.000 0.516 184 A N 0.209 123.050 122.820 0.035 0.000 2.531 184 A HA 0.450 4.776 4.320 0.010 0.000 0.236 184 A C 0.571 178.180 177.584 0.041 0.000 1.062 184 A CA 0.795 52.858 52.037 0.043 0.000 0.760 184 A CB 0.290 19.327 19.000 0.063 0.000 0.995 184 A HN 0.650 nan 8.150 nan 0.000 0.501 185 D N 2.332 122.760 120.400 0.046 0.000 2.348 185 D HA 0.162 4.808 4.640 0.010 0.000 0.259 185 D C 0.971 177.325 176.300 0.089 0.000 1.296 185 D CA 0.067 54.107 54.000 0.068 0.000 0.931 185 D CB 0.025 40.883 40.800 0.096 0.000 1.067 185 D HN 0.427 nan 8.370 nan 0.000 0.503 186 L N 2.459 123.723 121.223 0.068 0.000 2.275 186 L HA -0.074 4.273 4.340 0.010 0.000 0.215 186 L C 0.958 177.878 176.870 0.084 0.000 1.119 186 L CA 0.763 55.644 54.840 0.068 0.000 0.790 186 L CB -0.051 42.035 42.059 0.045 0.000 0.919 186 L HN 0.331 nan 8.230 nan 0.000 0.443 187 D N -2.233 118.219 120.400 0.087 0.000 2.363 187 D HA 0.008 4.654 4.640 0.010 0.000 0.214 187 D C 0.471 176.821 176.300 0.084 0.000 1.093 187 D CA 0.005 54.051 54.000 0.076 0.000 0.837 187 D CB -0.209 40.620 40.800 0.049 0.000 0.948 187 D HN 0.262 nan 8.370 nan 0.000 0.507 188 H N 1.414 120.504 119.070 0.032 0.000 3.094 188 H HA 0.061 4.621 4.556 0.008 0.000 0.320 188 H C 0.026 175.365 175.328 0.019 0.000 1.000 188 H CA 0.537 56.600 56.048 0.026 0.000 1.413 188 H CB 0.356 30.139 29.762 0.034 0.000 1.405 188 H HN -0.184 nan 8.280 nan 0.000 0.586 189 R N 3.712 123.886 120.500 -0.543 0.000 2.532 189 R HA 0.210 4.556 4.340 0.010 0.000 0.295 189 R C -0.238 175.808 176.300 -0.423 0.000 0.968 189 R CA -0.946 54.950 56.100 -0.341 0.000 0.916 189 R CB 1.001 31.166 30.300 -0.225 0.000 1.124 189 R HN 0.803 nan 8.270 nan 0.000 0.463 190 D N 1.660 121.957 120.400 -0.171 0.000 2.447 190 D HA 0.046 4.692 4.640 0.010 0.000 0.265 190 D C 0.414 176.662 176.300 -0.086 0.000 1.250 190 D CA -0.387 53.565 54.000 -0.080 0.000 1.046 190 D CB 0.638 41.413 40.800 -0.041 0.000 1.095 190 D HN 0.383 nan 8.370 nan 0.000 0.555 191 M N -0.930 118.644 119.600 -0.043 0.000 2.560 191 M HA 0.203 4.689 4.480 0.010 0.000 0.297 191 M C 0.177 176.456 176.300 -0.034 0.000 1.201 191 M CA -0.229 55.048 55.300 -0.038 0.000 0.973 191 M CB 0.465 33.056 32.600 -0.014 0.000 1.401 191 M HN 0.012 nan 8.290 nan 0.000 0.497 192 R N 0.508 120.982 120.500 -0.044 0.000 2.989 192 R HA 0.400 4.746 4.340 0.010 0.000 0.340 192 R C 0.579 176.850 176.300 -0.049 0.000 1.205 192 R CA -0.026 56.053 56.100 -0.036 0.000 1.235 192 R CB 0.529 30.814 30.300 -0.026 0.000 1.394 192 R HN 0.543 nan 8.270 nan 0.000 0.598 193 G N -0.836 107.927 108.800 -0.061 0.000 2.192 193 G HA2 -0.225 3.741 3.960 0.010 0.000 0.193 193 G HA3 -0.225 3.741 3.960 0.010 0.000 0.193 193 G C 0.609 175.436 174.900 -0.123 0.000 0.999 193 G CA -0.051 45.001 45.100 -0.081 0.000 0.659 193 G HN 0.656 nan 8.290 nan 0.000 0.503 194 G N -0.934 107.790 108.800 -0.127 0.000 2.198 194 G HA2 -0.040 3.926 3.960 0.010 0.000 0.257 194 G HA3 -0.040 3.926 3.960 0.010 0.000 0.257 194 G C 0.193 174.947 174.900 -0.243 0.000 1.042 194 G CA 0.542 45.546 45.100 -0.160 0.000 0.791 194 G HN 1.313 nan 8.290 nan 0.000 0.502 195 L N 1.339 122.426 121.223 -0.226 0.000 2.371 195 L HA 0.651 4.997 4.340 0.010 0.000 0.272 195 L C 1.420 178.237 176.870 -0.088 0.000 1.124 195 L CA 0.587 55.257 54.840 -0.282 0.000 0.816 195 L CB 1.229 43.209 42.059 -0.132 0.000 1.129 195 L HN 0.453 nan 8.230 nan 0.000 0.448 196 T N -0.972 113.643 114.554 0.102 0.000 2.897 196 T HA 0.585 4.941 4.350 0.010 0.000 0.278 196 T C 1.175 175.974 174.700 0.165 0.000 0.981 196 T CA -0.213 61.993 62.100 0.177 0.000 0.973 196 T CB 1.149 70.168 68.868 0.251 0.000 1.092 196 T HN 0.564 nan 8.240 nan 0.000 0.543 197 A N 0.113 123.003 122.820 0.115 0.000 1.940 197 A HA -0.001 4.325 4.320 0.010 0.000 0.219 197 A C 2.152 179.784 177.584 0.079 0.000 1.176 197 A CA 1.458 53.542 52.037 0.079 0.000 0.631 197 A CB -1.097 17.940 19.000 0.062 0.000 0.814 197 A HN 0.742 nan 8.150 nan 0.000 0.446 198 L N -0.857 120.407 121.223 0.068 0.000 2.093 198 L HA -0.122 4.224 4.340 0.010 0.000 0.208 198 L C 2.236 179.099 176.870 -0.011 0.000 1.085 198 L CA 2.246 57.087 54.840 0.002 0.000 0.755 198 L CB -0.738 41.284 42.059 -0.062 0.000 0.904 198 L HN 0.555 nan 8.230 nan 0.000 0.435 199 H N -2.112 116.977 119.070 0.032 0.000 2.389 199 H HA -0.107 4.455 4.556 0.009 0.000 0.299 199 H C 2.095 177.467 175.328 0.072 0.000 1.081 199 H CA 1.791 57.861 56.048 0.037 0.000 1.345 199 H CB -0.102 29.674 29.762 0.023 0.000 1.393 199 H HN 0.183 nan 8.280 nan 0.000 0.520 200 M N 0.050 119.778 119.600 0.214 0.000 2.132 200 M HA -0.045 4.441 4.480 0.010 0.000 0.263 200 M C 2.576 179.027 176.300 0.253 0.000 1.065 200 M CA 1.331 56.778 55.300 0.245 0.000 1.122 200 M CB -0.985 31.688 32.600 0.121 0.000 1.365 200 M HN 0.387 nan 8.290 nan 0.000 0.411 201 A N 0.157 123.058 122.820 0.136 0.000 1.930 201 A HA 0.056 4.382 4.320 0.010 0.000 0.217 201 A C 2.435 180.080 177.584 0.101 0.000 1.175 201 A CA 1.962 54.061 52.037 0.104 0.000 0.627 201 A CB -0.809 18.222 19.000 0.051 0.000 0.815 201 A HN 0.468 nan 8.150 nan 0.000 0.443 202 A N -0.493 122.369 122.820 0.070 0.000 1.873 202 A HA 0.178 4.504 4.320 0.010 0.000 0.215 202 A C 2.402 180.013 177.584 0.045 0.000 1.186 202 A CA 1.784 53.842 52.037 0.036 0.000 0.616 202 A CB -1.347 17.649 19.000 -0.008 0.000 0.823 202 A HN 0.709 nan 8.150 nan 0.000 0.442 203 G N -2.190 106.648 108.800 0.064 0.000 2.422 203 G HA2 -0.135 3.831 3.960 0.010 0.000 0.218 203 G HA3 -0.135 3.831 3.960 0.010 0.000 0.218 203 G C 1.188 176.005 174.900 -0.138 0.000 1.140 203 G CA 0.956 46.035 45.100 -0.034 0.000 0.775 203 G HN 0.566 nan 8.290 nan 0.000 0.545 204 Y N -0.164 120.148 120.300 0.020 0.000 2.461 204 Y HA 0.326 4.882 4.550 0.011 0.000 0.277 204 Y C 0.995 176.902 175.900 0.011 0.000 1.182 204 Y CA -0.451 57.660 58.100 0.018 0.000 1.276 204 Y CB 0.420 38.894 38.460 0.023 0.000 1.087 204 Y HN -0.049 nan 8.280 nan 0.000 0.519 205 V N 1.302 121.278 119.914 0.104 0.000 6.241 205 V HA -0.291 3.835 4.120 0.010 0.000 0.296 205 V C -0.559 175.574 176.094 0.065 0.000 0.558 205 V CA 0.468 62.804 62.300 0.059 0.000 0.647 205 V CB -1.382 30.458 31.823 0.029 0.000 0.380 205 V HN 0.383 nan 8.190 nan 0.000 0.685 206 R N 1.238 121.777 120.500 0.065 0.000 2.587 206 R HA 0.338 4.684 4.340 0.010 0.000 0.283 206 R C -1.871 174.442 176.300 0.022 0.000 1.472 206 R CA -2.060 54.067 56.100 0.046 0.000 1.578 206 R CB 0.987 31.319 30.300 0.053 0.000 1.130 206 R HN 0.319 nan 8.270 nan 0.000 0.602 207 P HA -0.094 nan 4.420 nan 0.000 0.218 207 P C 0.774 178.056 177.300 -0.029 0.000 1.149 207 P CA 1.080 64.177 63.100 -0.004 0.000 0.817 207 P CB 0.499 32.198 31.700 -0.002 0.000 0.785 208 E N -0.758 119.423 120.200 -0.031 0.000 2.208 208 E HA -0.060 4.296 4.350 0.010 0.000 0.193 208 E C 1.883 178.464 176.600 -0.031 0.000 0.988 208 E CA 0.539 56.912 56.400 -0.045 0.000 0.828 208 E CB -0.308 29.368 29.700 -0.040 0.000 0.763 208 E HN 0.035 nan 8.360 nan 0.000 0.478 209 V N 0.618 120.523 119.914 -0.015 0.000 2.379 209 V HA -0.207 3.919 4.120 0.010 0.000 0.245 209 V C 2.267 178.356 176.094 -0.007 0.000 1.044 209 V CA 1.106 63.402 62.300 -0.007 0.000 1.036 209 V CB -0.203 31.623 31.823 0.005 0.000 0.664 209 V HN 0.133 nan 8.190 nan 0.000 0.453 210 V N 0.059 119.969 119.914 -0.007 0.000 2.287 210 V HA -0.312 3.815 4.120 0.010 0.000 0.248 210 V C 2.424 178.505 176.094 -0.022 0.000 1.053 210 V CA 2.257 64.551 62.300 -0.010 0.000 1.027 210 V CB -0.715 31.105 31.823 -0.005 0.000 0.646 210 V HN 0.620 nan 8.190 nan 0.000 0.447 211 E N 0.240 120.416 120.200 -0.040 0.000 2.070 211 E HA -0.258 4.098 4.350 0.010 0.000 0.197 211 E C 2.332 178.907 176.600 -0.040 0.000 1.004 211 E CA 1.484 57.849 56.400 -0.059 0.000 0.805 211 E CB -0.387 29.251 29.700 -0.104 0.000 0.744 211 E HN 0.616 nan 8.360 nan 0.000 0.451 212 A N 1.092 123.892 122.820 -0.032 0.000 1.877 212 A HA -0.166 4.160 4.320 0.010 0.000 0.216 212 A C 2.217 179.794 177.584 -0.011 0.000 1.186 212 A CA 1.130 53.154 52.037 -0.022 0.000 0.620 212 A CB -0.675 18.315 19.000 -0.017 0.000 0.822 212 A HN 0.132 nan 8.150 nan 0.000 0.443 213 L N -0.544 120.675 121.223 -0.007 0.000 2.046 213 L HA -0.168 4.178 4.340 0.010 0.000 0.208 213 L C 2.551 179.420 176.870 -0.001 0.000 1.077 213 L CA 1.073 55.914 54.840 0.001 0.000 0.747 213 L CB -0.526 41.536 42.059 0.005 0.000 0.896 213 L HN 0.254 nan 8.230 nan 0.000 0.432 214 V N -0.081 119.829 119.914 -0.007 0.000 2.295 214 V HA -0.326 3.800 4.120 0.010 0.000 0.246 214 V C 2.507 178.598 176.094 -0.005 0.000 1.049 214 V CA 2.143 64.439 62.300 -0.006 0.000 1.024 214 V CB -0.539 31.280 31.823 -0.007 0.000 0.648 214 V HN 0.545 nan 8.190 nan 0.000 0.447 215 E N 0.074 120.268 120.200 -0.010 0.000 2.085 215 E HA -0.233 4.124 4.350 0.010 0.000 0.194 215 E C 2.069 178.667 176.600 -0.004 0.000 0.994 215 E CA 1.479 57.873 56.400 -0.010 0.000 0.801 215 E CB -0.131 29.559 29.700 -0.016 0.000 0.743 215 E HN 0.595 nan 8.360 nan 0.000 0.453 216 L N -0.841 120.381 121.223 -0.001 0.000 2.478 216 L HA 0.124 4.470 4.340 0.010 0.000 0.223 216 L C 1.417 178.291 176.870 0.007 0.000 1.140 216 L CA 0.607 55.449 54.840 0.004 0.000 0.842 216 L CB 0.317 42.380 42.059 0.006 0.000 0.953 216 L HN 0.454 nan 8.230 nan 0.000 0.452 217 G N -0.489 108.315 108.800 0.006 0.000 2.143 217 G HA2 -0.139 3.827 3.960 0.010 0.000 0.175 217 G HA3 -0.139 3.827 3.960 0.010 0.000 0.175 217 G C 0.294 175.201 174.900 0.012 0.000 1.004 217 G CA -0.287 44.818 45.100 0.008 0.000 0.671 217 G HN 0.405 nan 8.290 nan 0.000 0.512 218 A N 0.174 123.002 122.820 0.012 0.000 2.498 218 A HA 0.463 4.789 4.320 0.010 0.000 0.239 218 A C 0.498 178.089 177.584 0.011 0.000 1.068 218 A CA 0.729 52.776 52.037 0.016 0.000 0.766 218 A CB 0.362 19.371 19.000 0.015 0.000 1.003 218 A HN 0.521 nan 8.150 nan 0.000 0.497 219 D N 2.224 122.633 120.400 0.015 0.000 2.374 219 D HA 0.153 4.799 4.640 0.010 0.000 0.240 219 D C 1.254 177.556 176.300 0.003 0.000 1.229 219 D CA -0.293 53.713 54.000 0.011 0.000 0.895 219 D CB 0.142 40.952 40.800 0.016 0.000 1.046 219 D HN 0.456 nan 8.370 nan 0.000 0.498 220 I N 0.610 121.175 120.570 -0.007 0.000 3.001 220 I HA -0.013 4.163 4.170 0.010 0.000 0.268 220 I C 0.650 176.750 176.117 -0.028 0.000 1.267 220 I CA 0.633 61.917 61.300 -0.027 0.000 1.472 220 I CB 0.160 38.144 38.000 -0.027 0.000 1.089 220 I HN 0.069 nan 8.210 nan 0.000 0.468 221 E N 1.595 121.792 120.200 -0.006 0.000 2.479 221 E HA 0.202 4.558 4.350 0.010 0.000 0.193 221 E C 0.658 177.273 176.600 0.025 0.000 1.049 221 E CA -0.023 56.379 56.400 0.004 0.000 0.870 221 E CB 0.002 29.705 29.700 0.006 0.000 0.944 221 E HN 0.334 nan 8.360 nan 0.000 0.492 222 V N 2.500 122.437 119.914 0.039 0.000 2.599 222 V HA -0.063 4.064 4.120 0.010 0.000 0.300 222 V C 0.696 176.884 176.094 0.156 0.000 1.034 222 V CA 0.487 62.835 62.300 0.080 0.000 1.115 222 V CB 0.412 32.290 31.823 0.091 0.000 0.934 222 V HN 0.058 nan 8.190 nan 0.000 0.485 223 E N 2.936 123.203 120.200 0.113 0.000 2.214 223 E HA 0.345 4.702 4.350 0.010 0.000 0.274 223 E C -0.622 175.995 176.600 0.028 0.000 0.977 223 E CA -0.756 55.715 56.400 0.118 0.000 0.827 223 E CB 1.290 31.023 29.700 0.055 0.000 1.130 223 E HN 0.876 nan 8.360 nan 0.000 0.394 224 D N 1.396 121.762 120.400 -0.057 0.000 2.398 224 D HA -0.036 4.610 4.640 0.010 0.000 0.264 224 D C 0.642 176.881 176.300 -0.102 0.000 1.263 224 D CA -0.241 53.624 54.000 -0.225 0.000 1.037 224 D CB 0.505 41.062 40.800 -0.405 0.000 1.101 224 D HN 0.217 nan 8.370 nan 0.000 0.551 225 E N -0.986 119.151 120.200 -0.105 0.000 2.478 225 E HA -0.063 4.293 4.350 0.010 0.000 0.198 225 E C 1.462 178.037 176.600 -0.042 0.000 1.046 225 E CA 0.399 56.761 56.400 -0.064 0.000 0.870 225 E CB -0.102 29.560 29.700 -0.063 0.000 0.818 225 E HN 0.444 nan 8.360 nan 0.000 0.527 226 R N -0.782 119.694 120.500 -0.040 0.000 2.334 226 R HA 0.154 4.500 4.340 0.010 0.000 0.216 226 R C 1.186 177.483 176.300 -0.006 0.000 0.905 226 R CA 0.525 56.613 56.100 -0.020 0.000 1.064 226 R CB 0.522 30.812 30.300 -0.016 0.000 1.046 226 R HN 0.127 nan 8.270 nan 0.000 0.508 227 G N 1.161 109.958 108.800 -0.004 0.000 2.148 227 G HA2 -0.272 3.694 3.960 0.010 0.000 0.254 227 G HA3 -0.272 3.694 3.960 0.010 0.000 0.254 227 G C -0.049 174.872 174.900 0.034 0.000 0.981 227 G CA -0.180 44.926 45.100 0.011 0.000 0.670 227 G HN 0.168 nan 8.290 nan 0.000 0.528 228 L N 1.844 123.100 121.223 0.055 0.000 2.289 228 L HA 0.544 4.890 4.340 0.010 0.000 0.285 228 L C 1.418 178.408 176.870 0.199 0.000 1.049 228 L CA -0.381 54.515 54.840 0.094 0.000 0.804 228 L CB 1.385 43.499 42.059 0.093 0.000 1.195 228 L HN 0.355 nan 8.230 nan 0.000 0.428 229 T N -0.609 114.012 114.554 0.111 0.000 2.788 229 T HA 0.279 4.635 4.350 0.010 0.000 0.287 229 T C 1.282 175.918 174.700 -0.107 0.000 1.007 229 T CA -0.072 62.051 62.100 0.039 0.000 1.005 229 T CB 1.403 70.259 68.868 -0.020 0.000 1.012 229 T HN 0.638 nan 8.240 nan 0.000 0.530 230 A N 0.568 123.116 122.820 -0.454 0.000 1.940 230 A HA -0.010 4.316 4.320 0.010 0.000 0.219 230 A C 2.152 179.648 177.584 -0.147 0.000 1.176 230 A CA 1.571 53.344 52.037 -0.440 0.000 0.631 230 A CB -1.019 17.715 19.000 -0.443 0.000 0.814 230 A HN 0.813 nan 8.150 nan 0.000 0.446 231 L N 0.216 121.377 121.223 -0.103 0.000 2.046 231 L HA -0.142 4.204 4.340 0.010 0.000 0.208 231 L C 2.068 178.922 176.870 -0.026 0.000 1.077 231 L CA 2.475 57.287 54.840 -0.047 0.000 0.747 231 L CB -0.872 41.167 42.059 -0.034 0.000 0.896 231 L HN 0.532 nan 8.230 nan 0.000 0.432 232 E N -0.855 119.336 120.200 -0.016 0.000 2.150 232 E HA -0.221 4.135 4.350 0.010 0.000 0.193 232 E C 2.083 178.689 176.600 0.011 0.000 0.985 232 E CA 1.177 57.579 56.400 0.002 0.000 0.814 232 E CB -0.268 29.441 29.700 0.015 0.000 0.752 232 E HN 0.416 nan 8.360 nan 0.000 0.466 233 L N 1.013 122.250 121.223 0.024 0.000 2.027 233 L HA -0.093 4.253 4.340 0.010 0.000 0.206 233 L C 2.201 179.076 176.870 0.007 0.000 1.074 233 L CA 2.035 56.897 54.840 0.036 0.000 0.745 233 L CB -0.722 41.395 42.059 0.095 0.000 0.898 233 L HN 0.032 nan 8.230 nan 0.000 0.433 234 A N -0.321 122.496 122.820 -0.005 0.000 1.908 234 A HA -0.229 4.098 4.320 0.010 0.000 0.218 234 A C 2.427 180.003 177.584 -0.013 0.000 1.181 234 A CA 1.872 53.902 52.037 -0.011 0.000 0.627 234 A CB -0.575 18.417 19.000 -0.013 0.000 0.818 234 A HN 0.528 nan 8.150 nan 0.000 0.445 235 R N -0.809 119.685 120.500 -0.011 0.000 2.092 235 R HA -0.141 4.205 4.340 0.010 0.000 0.231 235 R C 2.303 178.597 176.300 -0.010 0.000 1.119 235 R CA 1.421 57.514 56.100 -0.011 0.000 0.970 235 R CB -0.309 29.985 30.300 -0.009 0.000 0.864 235 R HN 0.815 nan 8.270 nan 0.000 0.440 236 E N 1.149 121.345 120.200 -0.007 0.000 2.051 236 E HA -0.192 4.164 4.350 0.010 0.000 0.192 236 E C 1.906 178.498 176.600 -0.013 0.000 0.991 236 E CA 1.181 57.577 56.400 -0.007 0.000 0.799 236 E CB -0.019 29.679 29.700 -0.003 0.000 0.748 236 E HN 0.292 nan 8.360 nan 0.000 0.449 237 I N 0.677 121.236 120.570 -0.018 0.000 2.315 237 I HA -0.220 3.956 4.170 0.010 0.000 0.248 237 I C 2.506 178.608 176.117 -0.024 0.000 1.117 237 I CA 0.300 61.584 61.300 -0.027 0.000 1.404 237 I CB -0.211 37.767 38.000 -0.037 0.000 1.071 237 I HN 0.242 nan 8.210 nan 0.000 0.419 238 L N 1.467 122.677 121.223 -0.022 0.000 2.012 238 L HA -0.229 4.117 4.340 0.010 0.000 0.210 238 L C 2.409 179.269 176.870 -0.017 0.000 1.073 238 L CA 1.976 56.802 54.840 -0.023 0.000 0.748 238 L CB -0.628 41.416 42.059 -0.025 0.000 0.891 238 L HN 0.034 nan 8.230 nan 0.000 0.431 239 K N -0.630 119.762 120.400 -0.013 0.000 2.209 239 K HA -0.107 4.219 4.320 0.010 0.000 0.204 239 K C 1.793 178.388 176.600 -0.007 0.000 1.048 239 K CA 1.767 58.049 56.287 -0.009 0.000 0.940 239 K CB -0.588 31.907 32.500 -0.007 0.000 0.729 239 K HN 0.609 nan 8.250 nan 0.000 0.451 240 T N -2.871 111.677 114.554 -0.010 0.000 3.129 240 T HA 0.105 4.461 4.350 0.010 0.000 0.251 240 T C 0.229 174.924 174.700 -0.008 0.000 1.117 240 T CA -0.179 61.916 62.100 -0.010 0.000 1.034 240 T CB -0.184 68.675 68.868 -0.014 0.000 0.968 240 T HN -0.056 nan 8.240 nan 0.000 0.526 241 T N 4.710 119.259 114.554 -0.008 0.000 2.733 241 T HA 0.466 4.822 4.350 0.010 0.000 0.294 241 T C -2.497 172.208 174.700 0.008 0.000 0.956 241 T CA -1.153 60.944 62.100 -0.004 0.000 0.987 241 T CB 1.336 70.197 68.868 -0.012 0.000 0.920 241 T HN 0.190 nan 8.240 nan 0.000 0.470 242 P HA 0.283 nan 4.420 nan 0.000 0.274 242 P C 0.213 177.542 177.300 0.048 0.000 1.260 242 P CA -0.540 62.576 63.100 0.027 0.000 0.793 242 P CB 0.743 32.457 31.700 0.023 0.000 1.048 243 K N -0.258 120.179 120.400 0.062 0.000 2.399 243 K HA 0.215 4.542 4.320 0.010 0.000 0.204 243 K C 1.670 178.332 176.600 0.103 0.000 1.023 243 K CA 0.109 56.461 56.287 0.108 0.000 1.127 243 K CB 0.045 32.611 32.500 0.110 0.000 0.856 243 K HN 0.490 nan 8.250 nan 0.000 0.514 244 G N 1.702 110.542 108.800 0.066 0.000 2.494 244 G HA2 -0.140 3.826 3.960 0.010 0.000 0.216 244 G HA3 -0.140 3.826 3.960 0.010 0.000 0.216 244 G C 0.342 175.262 174.900 0.033 0.000 1.140 244 G CA 0.312 45.436 45.100 0.040 0.000 0.801 244 G HN 0.415 nan 8.290 nan 0.000 0.536 245 N N -1.467 117.265 118.700 0.053 0.000 2.405 245 N HA 0.480 5.226 4.740 0.010 0.000 0.285 245 N C -2.526 173.031 175.510 0.078 0.000 1.262 245 N CA -2.058 51.017 53.050 0.043 0.000 0.773 245 N CB 1.554 40.060 38.487 0.032 0.000 1.490 245 N HN -0.307 nan 8.380 nan 0.000 0.486 246 P HA -0.109 nan 4.420 nan 0.000 0.218 246 P C 1.194 178.583 177.300 0.147 0.000 1.148 246 P CA 1.340 64.501 63.100 0.102 0.000 0.822 246 P CB 0.118 31.848 31.700 0.049 0.000 0.784 247 M N -1.284 118.373 119.600 0.095 0.000 2.175 247 M HA -0.111 4.375 4.480 0.010 0.000 0.264 247 M C 1.901 178.248 176.300 0.078 0.000 1.063 247 M CA 1.694 57.040 55.300 0.077 0.000 1.119 247 M CB -1.423 31.207 32.600 0.050 0.000 1.377 247 M HN -0.018 nan 8.290 nan 0.000 0.415 248 Q N -0.827 119.026 119.800 0.087 0.000 2.079 248 Q HA -0.090 4.256 4.340 0.010 0.000 0.200 248 Q C 1.994 178.054 176.000 0.099 0.000 0.974 248 Q CA 1.241 57.090 55.803 0.075 0.000 0.840 248 Q CB -0.924 27.855 28.738 0.068 0.000 0.898 248 Q HN 0.474 nan 8.270 nan 0.000 0.430 249 F N 1.151 121.104 119.950 0.006 0.000 2.095 249 F HA -0.162 4.372 4.527 0.012 0.000 0.298 249 F C 2.079 177.884 175.800 0.010 0.000 1.104 249 F CA 1.900 59.904 58.000 0.007 0.000 1.232 249 F CB -0.621 38.382 39.000 0.006 0.000 0.987 249 F HN 0.130 nan 8.300 nan 0.000 0.475 250 G N -0.103 108.726 108.800 0.049 0.000 2.418 250 G HA2 -0.312 3.654 3.960 0.010 0.000 0.217 250 G HA3 -0.312 3.654 3.960 0.010 0.000 0.217 250 G C 1.834 176.682 174.900 -0.087 0.000 1.158 250 G CA 0.780 45.855 45.100 -0.043 0.000 0.771 250 G HN 0.378 nan 8.290 nan 0.000 0.545 251 R N 0.344 120.819 120.500 -0.042 0.000 2.103 251 R HA -0.080 4.266 4.340 0.010 0.000 0.242 251 R C 2.764 179.015 176.300 -0.081 0.000 1.142 251 R CA 1.456 57.531 56.100 -0.041 0.000 0.960 251 R CB -0.244 30.046 30.300 -0.017 0.000 0.858 251 R HN 0.301 nan 8.270 nan 0.000 0.439 252 R N 0.009 120.433 120.500 -0.126 0.000 2.081 252 R HA -0.106 4.240 4.340 0.010 0.000 0.235 252 R C 2.309 178.494 176.300 -0.192 0.000 1.131 252 R CA 1.355 57.363 56.100 -0.153 0.000 0.960 252 R CB -0.301 29.893 30.300 -0.176 0.000 0.856 252 R HN 0.258 nan 8.270 nan 0.000 0.436 253 I N 0.242 120.638 120.570 -0.290 0.000 2.208 253 I HA -0.174 4.002 4.170 0.010 0.000 0.245 253 I C 2.466 178.523 176.117 -0.099 0.000 1.097 253 I CA 1.736 62.901 61.300 -0.226 0.000 1.363 253 I CB -1.589 36.248 38.000 -0.270 0.000 1.051 253 I HN 0.294 nan 8.210 nan 0.000 0.413 254 G N 0.685 109.441 108.800 -0.074 0.000 2.402 254 G HA2 -0.175 3.791 3.960 0.010 0.000 0.216 254 G HA3 -0.175 3.791 3.960 0.010 0.000 0.216 254 G C 1.873 176.765 174.900 -0.014 0.000 1.162 254 G CA 0.288 45.373 45.100 -0.025 0.000 0.777 254 G HN 0.306 nan 8.290 nan 0.000 0.539 255 L N 0.042 121.246 121.223 -0.032 0.000 2.083 255 L HA -0.052 4.294 4.340 0.010 0.000 0.209 255 L C 2.878 179.738 176.870 -0.017 0.000 1.083 255 L CA 1.205 56.032 54.840 -0.022 0.000 0.752 255 L CB -0.312 41.727 42.059 -0.033 0.000 0.899 255 L HN 0.279 nan 8.230 nan 0.000 0.433 256 E N -0.217 119.962 120.200 -0.034 0.000 2.153 256 E HA -0.267 4.089 4.350 0.010 0.000 0.194 256 E C 2.103 178.712 176.600 0.014 0.000 0.988 256 E CA 1.009 57.393 56.400 -0.028 0.000 0.811 256 E CB 0.021 29.687 29.700 -0.058 0.000 0.746 256 E HN 0.331 nan 8.360 nan 0.000 0.466 257 K N 0.804 121.233 120.400 0.048 0.000 2.025 257 K HA -0.123 4.203 4.320 0.010 0.000 0.207 257 K C 2.087 178.775 176.600 0.147 0.000 1.049 257 K CA 0.902 57.281 56.287 0.152 0.000 0.933 257 K CB 0.039 32.625 32.500 0.142 0.000 0.714 257 K HN -0.060 nan 8.250 nan 0.000 0.438 258 V N 1.819 121.774 119.914 0.068 0.000 2.282 258 V HA -0.313 3.813 4.120 0.010 0.000 0.249 258 V C 2.290 178.414 176.094 0.051 0.000 1.057 258 V CA 2.039 64.367 62.300 0.047 0.000 1.032 258 V CB -0.366 31.469 31.823 0.020 0.000 0.645 258 V HN 0.339 nan 8.190 nan 0.000 0.447 259 I N 0.104 120.694 120.570 0.034 0.000 2.179 259 I HA -0.267 3.909 4.170 0.010 0.000 0.242 259 I C 2.227 178.363 176.117 0.033 0.000 1.088 259 I CA 2.100 63.410 61.300 0.017 0.000 1.357 259 I CB -0.590 37.407 38.000 -0.004 0.000 1.051 259 I HN 0.408 nan 8.210 nan 0.000 0.409 260 N N -0.010 118.720 118.700 0.049 0.000 2.166 260 N HA -0.158 4.588 4.740 0.010 0.000 0.186 260 N C 1.844 177.461 175.510 0.178 0.000 1.019 260 N CA 1.041 54.108 53.050 0.028 0.000 0.856 260 N CB 0.001 38.411 38.487 -0.130 0.000 0.993 260 N HN 0.089 nan 8.380 nan 0.000 0.426 261 V N 1.349 121.428 119.914 0.276 0.000 2.307 261 V HA -0.180 3.947 4.120 0.010 0.000 0.245 261 V C 2.083 178.244 176.094 0.112 0.000 1.045 261 V CA 1.435 63.875 62.300 0.234 0.000 1.024 261 V CB -0.451 31.436 31.823 0.107 0.000 0.651 261 V HN 0.303 nan 8.190 nan 0.000 0.449 262 L N -0.473 120.789 121.223 0.064 0.000 2.217 262 L HA -0.118 4.228 4.340 0.010 0.000 0.211 262 L C 2.401 179.284 176.870 0.021 0.000 1.107 262 L CA 1.277 56.132 54.840 0.024 0.000 0.783 262 L CB -0.497 41.560 42.059 -0.004 0.000 0.919 262 L HN 0.380 nan 8.230 nan 0.000 0.442 263 E N 0.046 120.262 120.200 0.026 0.000 2.347 263 E HA -0.037 4.319 4.350 0.010 0.000 0.196 263 E C 1.244 177.856 176.600 0.020 0.000 1.008 263 E CA 0.506 56.913 56.400 0.012 0.000 0.852 263 E CB 0.053 29.751 29.700 -0.004 0.000 0.783 263 E HN 0.530 nan 8.360 nan 0.000 0.505 264 G N 1.844 110.673 108.800 0.048 0.000 2.182 264 G HA2 -0.238 3.728 3.960 0.010 0.000 0.248 264 G HA3 -0.238 3.728 3.960 0.010 0.000 0.248 264 G C 0.004 174.933 174.900 0.048 0.000 1.042 264 G CA -0.141 44.993 45.100 0.056 0.000 0.775 264 G HN 0.069 nan 8.290 nan 0.000 0.501 265 Q N -0.543 119.276 119.800 0.031 0.000 2.394 265 Q HA 0.388 4.734 4.340 0.010 0.000 0.248 265 Q C 0.966 176.951 176.000 -0.026 0.000 0.992 265 Q CA -0.359 55.411 55.803 -0.056 0.000 0.888 265 Q CB 1.578 30.198 28.738 -0.198 0.000 1.257 265 Q HN 0.255 nan 8.270 nan 0.000 0.462 266 V N 3.509 123.389 119.914 -0.057 0.000 2.585 266 V HA 0.025 4.151 4.120 0.010 0.000 0.296 266 V C 0.215 176.247 176.094 -0.103 0.000 1.035 266 V CA 0.589 62.886 62.300 -0.006 0.000 1.084 266 V CB -0.360 31.455 31.823 -0.013 0.000 0.953 266 V HN 0.488 nan 8.190 nan 0.000 0.483 267 F N 0.000 119.947 119.950 -0.004 0.000 2.286 267 F HA 0.000 4.538 4.527 0.018 0.000 0.279 267 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 267 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574