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 2j3f_1_A DATA FIRST_RESID 70 DATA SEQUENCE PQPcLTGPRT cKDLLDRGHF LSGWHTIYLP DcRPLTVLcD MDTDGGGWTV DATA SEQUENCE FQRRVDGSVD FYRDWATYKQ GFGSRLGEFW LGNDNIHALT AQGTSELRTD DATA SEQUENCE LVDFEDNYQF AKYRSFKVAD EAEKYNLVLG AFVEGSAGDS LTFHNNQSFS DATA SEQUENCE TKDQDNDLNT GNcAVMFQGA WWYXNcHTSN LNGRYLRGTH GSFANGINWK DATA SEQUENCE SGKGYNYSYK VSEMKVRPA 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 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P C 0.000 177.296 177.300 -0.007 0.000 1.155 70 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 70 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 71 Q N -0.691 119.103 119.800 -0.010 0.000 2.686 71 Q HA 0.322 4.661 4.340 -0.001 0.000 0.266 71 Q C -2.988 173.004 176.000 -0.013 0.000 0.965 71 Q CA -1.358 54.437 55.803 -0.013 0.000 0.894 71 Q CB 2.255 30.986 28.738 -0.012 0.000 1.583 71 Q HN 0.243 nan 8.270 nan 0.000 0.405 72 P HA -0.079 nan 4.420 nan 0.000 0.255 72 P C -0.322 176.970 177.300 -0.014 0.000 1.173 72 P CA 0.196 63.287 63.100 -0.014 0.000 0.780 72 P CB 0.004 31.693 31.700 -0.019 0.000 0.758 73 c N 5.527 124.123 118.600 -0.006 0.000 2.601 73 c HA -0.003 4.566 4.570 -0.001 0.000 0.405 73 c C 1.839 175.911 174.090 -0.030 0.000 1.441 73 c CA 0.045 56.362 56.329 -0.020 0.000 1.555 73 c CB -1.813 40.694 42.510 -0.004 0.000 2.450 73 c HN 0.561 nan 8.230 nan 0.000 0.614 74 L N 4.794 125.992 121.223 -0.042 0.000 2.591 74 L HA 0.068 4.407 4.340 -0.001 0.000 0.228 74 L C 2.403 179.238 176.870 -0.057 0.000 1.133 74 L CA 0.669 55.484 54.840 -0.042 0.000 0.880 74 L CB -0.469 41.568 42.059 -0.037 0.000 1.033 74 L HN 0.838 nan 8.230 nan 0.000 0.450 75 T N -1.075 113.424 114.554 -0.090 0.000 3.001 75 T HA 0.367 4.716 4.350 -0.001 0.000 0.251 75 T C 0.509 175.113 174.700 -0.159 0.000 1.040 75 T CA 0.493 62.519 62.100 -0.124 0.000 0.985 75 T CB 0.321 69.096 68.868 -0.155 0.000 1.011 75 T HN 0.439 nan 8.240 nan 0.000 0.509 76 G N 1.233 109.947 108.800 -0.144 0.000 2.663 76 G HA2 0.554 4.514 3.960 -0.001 0.000 0.299 76 G HA3 0.554 4.514 3.960 -0.001 0.000 0.299 76 G C -3.237 171.723 174.900 0.100 0.000 1.372 76 G CA -1.037 44.025 45.100 -0.063 0.000 0.781 76 G HN -0.133 nan 8.290 nan 0.000 0.491 77 P HA 0.241 nan 4.420 nan 0.000 0.264 77 P C 0.487 177.856 177.300 0.115 0.000 1.229 77 P CA -0.068 63.091 63.100 0.098 0.000 0.780 77 P CB 1.300 33.020 31.700 0.033 0.000 0.808 78 R N 2.836 123.364 120.500 0.047 0.000 2.075 78 R HA 0.014 4.353 4.340 -0.001 0.000 0.226 78 R C 0.645 176.934 176.300 -0.018 0.000 1.114 78 R CA 1.414 57.536 56.100 0.037 0.000 0.972 78 R CB 0.150 30.456 30.300 0.010 0.000 0.869 78 R HN 0.558 nan 8.270 nan 0.000 0.437 79 T N -4.949 109.571 114.554 -0.056 0.000 2.838 79 T HA 0.205 4.554 4.350 -0.001 0.000 0.292 79 T C 0.879 175.502 174.700 -0.128 0.000 1.113 79 T CA -0.917 61.132 62.100 -0.084 0.000 1.008 79 T CB 1.271 70.087 68.868 -0.086 0.000 1.259 79 T HN 0.077 nan 8.240 nan 0.000 0.520 80 c N 0.493 119.008 118.600 -0.142 0.000 2.409 80 c HA 0.012 4.582 4.570 -0.001 0.000 0.284 80 c C 2.657 176.621 174.090 -0.211 0.000 1.354 80 c CA 1.076 57.289 56.329 -0.192 0.000 1.787 80 c CB -1.359 41.056 42.510 -0.158 0.000 1.900 80 c HN 1.056 nan 8.230 nan 0.000 0.520 81 K N 1.619 121.904 120.400 -0.191 0.000 2.001 81 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 81 K C 1.588 178.083 176.600 -0.175 0.000 1.048 81 K CA 1.770 57.935 56.287 -0.204 0.000 0.932 81 K CB -0.509 31.868 32.500 -0.204 0.000 0.715 81 K HN 0.278 nan 8.250 nan 0.000 0.437 82 D N 0.526 120.840 120.400 -0.144 0.000 2.133 82 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 82 D C 1.947 178.164 176.300 -0.138 0.000 0.997 82 D CA 1.281 55.210 54.000 -0.118 0.000 0.840 82 D CB -0.202 40.549 40.800 -0.083 0.000 0.947 82 D HN 0.192 nan 8.370 nan 0.000 0.452 83 L N 0.055 121.163 121.223 -0.191 0.000 1.990 83 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 83 L C 2.486 179.226 176.870 -0.216 0.000 1.072 83 L CA 0.750 55.434 54.840 -0.261 0.000 0.755 83 L CB -0.527 41.251 42.059 -0.467 0.000 0.889 83 L HN 0.113 nan 8.230 nan 0.000 0.432 84 L N 0.154 121.225 121.223 -0.253 0.000 1.971 84 L HA -0.296 4.043 4.340 -0.001 0.000 0.215 84 L C 2.103 178.799 176.870 -0.290 0.000 1.072 84 L CA 2.062 56.733 54.840 -0.281 0.000 0.758 84 L CB -0.906 41.022 42.059 -0.219 0.000 0.889 84 L HN 0.278 nan 8.230 nan 0.000 0.433 85 D N -0.637 119.648 120.400 -0.193 0.000 2.265 85 D HA -0.181 4.458 4.640 -0.001 0.000 0.208 85 D C 2.152 178.369 176.300 -0.139 0.000 0.977 85 D CA 1.087 55.001 54.000 -0.145 0.000 0.871 85 D CB -0.142 40.595 40.800 -0.105 0.000 0.925 85 D HN 0.471 nan 8.370 nan 0.000 0.485 86 R N -0.892 119.526 120.500 -0.137 0.000 2.300 86 R HA 0.232 4.571 4.340 -0.001 0.000 0.199 86 R C 1.138 177.352 176.300 -0.143 0.000 0.920 86 R CA 0.575 56.630 56.100 -0.075 0.000 1.046 86 R CB 0.747 31.058 30.300 0.017 0.000 0.984 86 R HN 0.161 nan 8.270 nan 0.000 0.493 87 G N 0.847 109.417 108.800 -0.383 0.000 2.154 87 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.186 87 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.186 87 G C -0.686 173.772 174.900 -0.737 0.000 1.000 87 G CA -0.550 44.106 45.100 -0.739 0.000 0.664 87 G HN 0.381 nan 8.290 nan 0.000 0.513 88 H N 0.052 118.826 119.070 -0.494 0.000 2.969 88 H HA 0.517 5.072 4.556 -0.001 0.000 0.269 88 H C 0.823 175.946 175.328 -0.341 0.000 1.223 88 H CA -0.403 55.492 56.048 -0.256 0.000 1.400 88 H CB 0.017 29.671 29.762 -0.180 0.000 1.500 88 H HN 0.240 nan 8.280 nan 0.000 0.486 89 F N 1.328 121.309 119.950 0.052 0.000 2.776 89 F HA 0.119 4.645 4.527 -0.001 0.000 0.300 89 F C 0.042 175.861 175.800 0.032 0.000 1.116 89 F CA -0.182 57.830 58.000 0.019 0.000 1.375 89 F CB 0.319 39.319 39.000 -0.001 0.000 1.109 89 F HN 0.299 nan 8.300 nan 0.000 0.585 90 L N -0.030 121.330 121.223 0.228 0.000 2.295 90 L HA 0.319 4.658 4.340 -0.001 0.000 0.285 90 L C 0.541 177.503 176.870 0.154 0.000 1.035 90 L CA -0.471 54.474 54.840 0.176 0.000 0.806 90 L CB 1.289 43.450 42.059 0.169 0.000 1.214 90 L HN -0.201 nan 8.230 nan 0.000 0.426 91 S N 1.457 117.213 115.700 0.093 0.000 2.560 91 S HA 0.634 5.103 4.470 -0.001 0.000 0.284 91 S C 0.331 174.974 174.600 0.072 0.000 1.327 91 S CA 0.331 58.561 58.200 0.050 0.000 1.055 91 S CB 0.373 63.580 63.200 0.013 0.000 0.868 91 S HN 0.961 nan 8.310 nan 0.000 0.506 92 G N 1.644 110.464 108.800 0.034 0.000 2.340 92 G HA2 0.249 4.208 3.960 -0.001 0.000 0.300 92 G HA3 0.249 4.208 3.960 -0.001 0.000 0.300 92 G C -1.980 172.916 174.900 -0.008 0.000 1.488 92 G CA -1.177 43.937 45.100 0.024 0.000 0.878 92 G HN 0.596 nan 8.290 nan 0.000 0.618 93 W N 1.324 122.605 121.300 -0.031 0.000 2.605 93 W HA 0.576 5.235 4.660 -0.002 0.000 0.327 93 W C 0.661 177.085 176.519 -0.158 0.000 1.332 93 W CA 0.382 57.676 57.345 -0.084 0.000 1.403 93 W CB 0.297 29.672 29.460 -0.141 0.000 1.452 93 W HN 0.567 nan 8.180 nan 0.000 0.503 94 H N 0.265 119.345 119.070 0.016 0.000 2.771 94 H HA 0.600 5.155 4.556 -0.002 0.000 0.344 94 H C -0.117 175.168 175.328 -0.071 0.000 1.260 94 H CA -0.891 55.124 56.048 -0.055 0.000 1.276 94 H CB 1.948 31.613 29.762 -0.162 0.000 1.881 94 H HN 0.096 nan 8.280 nan 0.000 0.615 95 T N 0.872 115.431 114.554 0.007 0.000 2.861 95 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 95 T C -0.722 173.813 174.700 -0.275 0.000 1.003 95 T CA -0.693 61.330 62.100 -0.128 0.000 0.977 95 T CB 0.131 68.910 68.868 -0.147 0.000 0.996 95 T HN 0.559 nan 8.240 nan 0.000 0.448 96 I N 1.053 121.407 120.570 -0.360 0.000 3.206 96 I HA 0.730 4.899 4.170 -0.001 0.000 0.313 96 I C -1.739 174.005 176.117 -0.621 0.000 1.103 96 I CA -1.744 59.323 61.300 -0.388 0.000 0.985 96 I CB 2.102 40.000 38.000 -0.170 0.000 1.240 96 I HN 0.584 nan 8.210 nan 0.000 0.464 97 Y N 2.750 123.032 120.300 -0.030 0.000 2.555 97 Y HA 0.563 5.112 4.550 -0.002 0.000 0.326 97 Y C -0.063 175.819 175.900 -0.030 0.000 0.984 97 Y CA -0.752 57.333 58.100 -0.025 0.000 1.298 97 Y CB 1.096 39.541 38.460 -0.024 0.000 1.094 97 Y HN 0.369 nan 8.280 nan 0.000 0.500 98 L N 4.874 126.138 121.223 0.068 0.000 2.453 98 L HA -0.029 4.310 4.340 -0.001 0.000 0.274 98 L C -0.959 175.933 176.870 0.035 0.000 1.270 98 L CA -1.032 53.824 54.840 0.026 0.000 0.822 98 L CB 0.270 42.330 42.059 0.001 0.000 1.091 98 L HN 0.344 nan 8.230 nan 0.000 0.546 99 P HA -0.166 nan 4.420 nan 0.000 0.220 99 P C 0.734 178.037 177.300 0.005 0.000 1.148 99 P CA 1.214 64.312 63.100 -0.003 0.000 0.803 99 P CB 0.015 31.699 31.700 -0.027 0.000 0.782 100 D N -0.296 120.109 120.400 0.009 0.000 2.263 100 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 100 D C 1.124 177.443 176.300 0.032 0.000 1.013 100 D CA 1.636 55.650 54.000 0.022 0.000 0.892 100 D CB -0.731 40.089 40.800 0.033 0.000 0.909 100 D HN 0.224 nan 8.370 nan 0.000 0.449 101 c N 0.458 119.091 118.600 0.055 0.000 4.550 101 c HA -0.195 4.375 4.570 -0.001 0.000 0.282 101 c C 0.214 174.389 174.090 0.142 0.000 1.290 101 c CA -0.182 56.189 56.329 0.070 0.000 1.964 101 c CB -2.414 40.090 42.510 -0.009 0.000 1.284 101 c HN 0.279 nan 8.230 nan 0.000 0.758 102 R N 0.949 121.545 120.500 0.160 0.000 2.474 102 R HA 0.616 4.955 4.340 -0.001 0.000 0.295 102 R C -2.407 173.989 176.300 0.160 0.000 0.980 102 R CA -1.412 54.788 56.100 0.168 0.000 0.934 102 R CB 1.194 31.542 30.300 0.081 0.000 1.101 102 R HN 0.296 nan 8.270 nan 0.000 0.469 103 P HA 0.386 nan 4.420 nan 0.000 0.281 103 P C -1.023 176.217 177.300 -0.100 0.000 1.264 103 P CA -0.550 62.464 63.100 -0.143 0.000 0.824 103 P CB 1.213 32.849 31.700 -0.107 0.000 1.092 104 L N -0.271 120.859 121.223 -0.156 0.000 2.672 104 L HA 0.327 4.666 4.340 -0.001 0.000 0.256 104 L C -1.310 175.508 176.870 -0.087 0.000 0.946 104 L CA -0.399 54.391 54.840 -0.082 0.000 0.889 104 L CB 2.350 44.376 42.059 -0.054 0.000 1.441 104 L HN 0.260 nan 8.230 nan 0.000 0.418 105 T N 3.045 117.586 114.554 -0.022 0.000 2.801 105 T HA 0.485 4.834 4.350 -0.001 0.000 0.306 105 T C -0.168 174.649 174.700 0.195 0.000 1.020 105 T CA -0.374 61.752 62.100 0.044 0.000 0.948 105 T CB 1.066 69.948 68.868 0.023 0.000 0.962 105 T HN 0.401 nan 8.240 nan 0.000 0.465 106 V N 1.917 121.902 119.914 0.118 0.000 3.093 106 V HA 0.792 4.911 4.120 -0.001 0.000 0.320 106 V C -0.370 175.539 176.094 -0.308 0.000 1.093 106 V CA -1.392 60.904 62.300 -0.006 0.000 1.016 106 V CB 1.526 33.312 31.823 -0.062 0.000 1.096 106 V HN 0.603 nan 8.190 nan 0.000 0.452 107 L N 2.715 123.484 121.223 -0.757 0.000 2.257 107 L HA 0.606 4.946 4.340 -0.001 0.000 0.290 107 L C -0.280 176.338 176.870 -0.420 0.000 1.044 107 L CA 0.081 54.308 54.840 -1.021 0.000 0.810 107 L CB 0.152 41.381 42.059 -1.384 0.000 1.193 107 L HN 0.918 nan 8.230 nan 0.000 0.425 108 c N 3.979 122.407 118.600 -0.286 0.000 2.285 108 c HA 0.363 4.932 4.570 -0.001 0.000 0.335 108 c C 0.040 174.065 174.090 -0.109 0.000 1.267 108 c CA -0.762 55.467 56.329 -0.167 0.000 1.762 108 c CB 0.344 42.723 42.510 -0.218 0.000 2.365 108 c HN 0.725 nan 8.230 nan 0.000 0.527 109 D N 3.947 124.332 120.400 -0.025 0.000 2.411 109 D HA 0.224 4.863 4.640 -0.001 0.000 0.225 109 D C 0.624 176.979 176.300 0.093 0.000 1.156 109 D CA -0.280 53.736 54.000 0.027 0.000 0.874 109 D CB 0.692 41.511 40.800 0.031 0.000 1.034 109 D HN 0.359 nan 8.370 nan 0.000 0.502 110 M N 2.133 121.755 119.600 0.036 0.000 2.495 110 M HA 0.057 4.536 4.480 -0.001 0.000 0.237 110 M C 0.853 177.192 176.300 0.065 0.000 1.131 110 M CA 0.251 55.569 55.300 0.030 0.000 1.032 110 M CB -0.139 32.469 32.600 0.013 0.000 1.513 110 M HN 0.295 nan 8.290 nan 0.000 0.488 111 D N 0.062 120.505 120.400 0.072 0.000 2.454 111 D HA 0.057 4.697 4.640 -0.001 0.000 0.214 111 D C -0.329 175.992 176.300 0.035 0.000 1.088 111 D CA 0.701 54.727 54.000 0.043 0.000 0.855 111 D CB 0.876 41.684 40.800 0.015 0.000 1.025 111 D HN 0.022 nan 8.370 nan 0.000 0.502 112 T N 0.501 115.108 114.554 0.088 0.000 2.792 112 T HA 0.237 4.586 4.350 -0.001 0.000 0.280 112 T C -0.694 174.121 174.700 0.192 0.000 0.990 112 T CA -0.439 61.677 62.100 0.026 0.000 0.960 112 T CB 1.570 70.353 68.868 -0.141 0.000 0.939 112 T HN -0.060 nan 8.240 nan 0.000 0.439 113 D N 1.984 122.409 120.400 0.042 0.000 2.723 113 D HA -0.183 4.456 4.640 -0.001 0.000 0.236 113 D C 1.242 177.634 176.300 0.153 0.000 1.138 113 D CA 2.244 56.293 54.000 0.081 0.000 0.676 113 D CB -1.216 39.685 40.800 0.168 0.000 1.069 113 D HN 1.147 nan 8.370 nan 0.000 0.430 114 G N -1.851 106.989 108.800 0.067 0.000 2.284 114 G HA2 0.151 4.110 3.960 -0.001 0.000 0.230 114 G HA3 0.151 4.110 3.960 -0.001 0.000 0.230 114 G C 1.350 176.248 174.900 -0.004 0.000 1.021 114 G CA 0.680 45.785 45.100 0.008 0.000 0.619 114 G HN 1.819 nan 8.290 nan 0.000 0.510 115 G N -1.936 106.884 108.800 0.033 0.000 2.384 115 G HA2 0.538 4.497 3.960 -0.001 0.000 0.668 115 G HA3 0.538 4.497 3.960 -0.001 0.000 0.668 115 G C 1.050 175.773 174.900 -0.294 0.000 1.280 115 G CA 1.186 46.279 45.100 -0.011 0.000 0.992 115 G HN 2.486 nan 8.290 nan 0.000 0.512 116 G N -2.233 106.421 108.800 -0.244 0.000 2.176 116 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.232 116 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.232 116 G C 0.351 175.042 174.900 -0.349 0.000 0.986 116 G CA 0.783 45.671 45.100 -0.354 0.000 0.643 116 G HN 1.476 nan 8.290 nan 0.000 0.522 117 W N 0.988 122.213 121.300 -0.125 0.000 2.316 117 W HA 0.620 5.279 4.660 -0.002 0.000 0.321 117 W C 0.518 176.955 176.519 -0.136 0.000 1.203 117 W CA -0.317 56.954 57.345 -0.123 0.000 1.214 117 W CB 1.091 30.471 29.460 -0.133 0.000 1.169 117 W HN 0.013 nan 8.180 nan 0.000 0.561 118 T N 2.709 117.344 114.554 0.136 0.000 2.767 118 T HA 0.356 4.705 4.350 -0.001 0.000 0.284 118 T C -0.474 174.249 174.700 0.037 0.000 0.973 118 T CA -0.606 61.520 62.100 0.043 0.000 0.996 118 T CB 0.776 69.662 68.868 0.030 0.000 0.927 118 T HN 0.094 nan 8.240 nan 0.000 0.456 119 V N 5.974 125.863 119.914 -0.041 0.000 2.348 119 V HA 0.226 4.345 4.120 -0.001 0.000 0.270 119 V C 0.622 176.692 176.094 -0.040 0.000 1.037 119 V CA -0.467 61.758 62.300 -0.126 0.000 0.872 119 V CB 0.009 31.776 31.823 -0.094 0.000 1.002 119 V HN 0.962 nan 8.190 nan 0.000 0.464 120 F N 1.658 121.525 119.950 -0.139 0.000 2.754 120 F HA 0.437 4.964 4.527 -0.001 0.000 0.297 120 F C 0.613 176.117 175.800 -0.494 0.000 1.122 120 F CA 0.041 57.887 58.000 -0.256 0.000 1.400 120 F CB 0.235 39.006 39.000 -0.381 0.000 1.117 120 F HN 0.436 nan 8.300 nan 0.000 0.587 121 Q N 1.692 120.988 119.800 -0.839 0.000 2.340 121 Q HA 0.478 4.818 4.340 -0.001 0.000 0.276 121 Q C -1.688 173.898 176.000 -0.690 0.000 1.048 121 Q CA -0.598 54.834 55.803 -0.619 0.000 0.832 121 Q CB 2.851 31.513 28.738 -0.127 0.000 1.373 121 Q HN 0.567 nan 8.270 nan 0.000 0.409 122 R N 2.518 122.638 120.500 -0.634 0.000 2.536 122 R HA 0.515 4.854 4.340 -0.001 0.000 0.269 122 R C -1.458 174.732 176.300 -0.184 0.000 1.113 122 R CA -0.495 55.356 56.100 -0.414 0.000 0.948 122 R CB 1.258 31.294 30.300 -0.440 0.000 1.237 122 R HN 0.539 nan 8.270 nan 0.000 0.441 123 R N 2.925 123.344 120.500 -0.135 0.000 2.750 123 R HA 0.548 4.887 4.340 -0.001 0.000 0.281 123 R C -0.582 175.681 176.300 -0.062 0.000 0.972 123 R CA -0.723 55.295 56.100 -0.137 0.000 0.912 123 R CB 2.175 32.407 30.300 -0.113 0.000 1.187 123 R HN 0.496 nan 8.270 nan 0.000 0.464 124 V N 0.249 120.075 119.914 -0.145 0.000 3.273 124 V HA -0.040 4.079 4.120 -0.001 0.000 0.208 124 V C -0.262 175.793 176.094 -0.066 0.000 1.464 124 V CA 0.948 63.221 62.300 -0.044 0.000 1.270 124 V CB 0.748 32.578 31.823 0.012 0.000 1.161 124 V HN 0.855 nan 8.190 nan 0.000 0.512 125 D N -0.707 119.513 120.400 -0.299 0.000 2.651 125 D HA 0.269 4.908 4.640 -0.001 0.000 0.280 125 D C 1.330 177.456 176.300 -0.289 0.000 1.496 125 D CA 0.618 54.557 54.000 -0.101 0.000 0.792 125 D CB 0.292 41.107 40.800 0.024 0.000 1.144 125 D HN 0.542 nan 8.370 nan 0.000 0.470 126 G N 1.065 109.126 108.800 -1.233 0.000 2.216 126 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.269 126 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.269 126 G C 1.350 176.212 174.900 -0.063 0.000 0.981 126 G CA 1.390 46.146 45.100 -0.573 0.000 0.658 126 G HN 0.882 nan 8.290 nan 0.000 0.539 127 S N -1.686 113.987 115.700 -0.046 0.000 2.440 127 S HA 0.266 4.735 4.470 -0.001 0.000 0.238 127 S C 0.900 175.560 174.600 0.100 0.000 1.010 127 S CA 1.269 59.500 58.200 0.053 0.000 0.972 127 S CB 0.244 63.479 63.200 0.058 0.000 0.774 127 S HN 0.994 nan 8.310 nan 0.000 0.501 128 V N 1.688 121.694 119.914 0.152 0.000 2.823 128 V HA 0.461 4.580 4.120 -0.001 0.000 0.312 128 V C -0.994 175.301 176.094 0.335 0.000 1.072 128 V CA -1.016 61.428 62.300 0.239 0.000 0.937 128 V CB 1.881 33.892 31.823 0.314 0.000 1.013 128 V HN 0.287 nan 8.190 nan 0.000 0.430 129 D N 1.980 122.520 120.400 0.233 0.000 2.380 129 D HA 0.304 4.943 4.640 -0.001 0.000 0.230 129 D C 0.083 176.488 176.300 0.175 0.000 1.154 129 D CA -0.104 54.025 54.000 0.215 0.000 0.859 129 D CB 0.584 41.447 40.800 0.104 0.000 1.045 129 D HN 0.330 nan 8.370 nan 0.000 0.495 130 F N 2.605 122.663 119.950 0.180 0.000 2.731 130 F HA 0.113 4.639 4.527 -0.002 0.000 0.304 130 F C 0.447 176.399 175.800 0.252 0.000 1.133 130 F CA -0.163 57.989 58.000 0.254 0.000 1.380 130 F CB -0.290 38.932 39.000 0.370 0.000 1.079 130 F HN 0.473 nan 8.300 nan 0.000 0.550 131 Y N 2.217 122.605 120.300 0.147 0.000 2.880 131 Y HA 0.345 4.894 4.550 -0.001 0.000 0.386 131 Y C 0.433 176.352 175.900 0.031 0.000 1.172 131 Y CA -0.933 57.231 58.100 0.107 0.000 1.770 131 Y CB -0.714 37.789 38.460 0.073 0.000 1.809 131 Y HN -0.199 nan 8.280 nan 0.000 0.472 132 R N 0.897 121.360 120.500 -0.062 0.000 2.700 132 R HA 0.256 4.595 4.340 -0.001 0.000 0.253 132 R C -0.005 176.254 176.300 -0.068 0.000 1.091 132 R CA -0.637 55.355 56.100 -0.180 0.000 1.104 132 R CB 0.420 30.402 30.300 -0.530 0.000 1.202 132 R HN 0.510 nan 8.270 nan 0.000 0.532 133 D N -0.905 119.470 120.400 -0.042 0.000 2.451 133 D HA -0.039 4.600 4.640 -0.001 0.000 0.259 133 D C 0.863 177.285 176.300 0.203 0.000 1.201 133 D CA -0.591 53.436 54.000 0.045 0.000 1.028 133 D CB 0.684 41.506 40.800 0.036 0.000 1.095 133 D HN 0.466 nan 8.370 nan 0.000 0.539 134 W N 0.327 121.662 121.300 0.059 0.000 2.335 134 W HA -0.209 4.450 4.660 -0.001 0.000 0.311 134 W C 1.985 178.617 176.519 0.188 0.000 1.213 134 W CA 2.231 59.659 57.345 0.139 0.000 1.274 134 W CB -0.276 29.236 29.460 0.088 0.000 1.148 134 W HN 0.562 nan 8.180 nan 0.000 0.498 135 A N 0.260 123.259 122.820 0.299 0.000 1.972 135 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 135 A C 1.895 179.555 177.584 0.126 0.000 1.169 135 A CA 2.779 54.935 52.037 0.199 0.000 0.635 135 A CB -1.273 17.826 19.000 0.165 0.000 0.810 135 A HN 0.414 nan 8.150 nan 0.000 0.446 136 T N -4.413 110.198 114.554 0.095 0.000 2.942 136 T HA -0.071 4.278 4.350 -0.001 0.000 0.265 136 T C 1.717 176.474 174.700 0.095 0.000 1.062 136 T CA 1.229 63.349 62.100 0.034 0.000 1.139 136 T CB -0.506 68.280 68.868 -0.137 0.000 0.883 136 T HN 0.406 nan 8.240 nan 0.000 0.468 137 Y N 1.575 121.884 120.300 0.015 0.000 2.457 137 Y HA 0.251 4.800 4.550 -0.001 0.000 0.292 137 Y C 2.587 178.495 175.900 0.013 0.000 1.125 137 Y CA 0.622 58.729 58.100 0.012 0.000 1.254 137 Y CB -0.088 38.247 38.460 -0.209 0.000 1.012 137 Y HN 0.178 nan 8.280 nan 0.000 0.555 138 K N 0.774 121.229 120.400 0.093 0.000 2.032 138 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 138 K C 1.593 178.260 176.600 0.112 0.000 1.048 138 K CA 2.090 58.431 56.287 0.090 0.000 0.927 138 K CB -0.038 32.542 32.500 0.132 0.000 0.712 138 K HN 0.496 nan 8.250 nan 0.000 0.441 139 Q N -0.807 119.070 119.800 0.129 0.000 2.247 139 Q HA 0.233 4.572 4.340 -0.001 0.000 0.211 139 Q C 0.186 176.254 176.000 0.113 0.000 0.861 139 Q CA 0.105 55.972 55.803 0.106 0.000 0.949 139 Q CB 0.969 29.763 28.738 0.093 0.000 1.115 139 Q HN 0.273 nan 8.270 nan 0.000 0.507 140 G N 1.466 110.380 108.800 0.190 0.000 2.722 140 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 140 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 140 G C -0.561 174.441 174.900 0.170 0.000 1.282 140 G CA -0.299 44.899 45.100 0.164 0.000 0.817 140 G HN 0.433 nan 8.290 nan 0.000 0.605 141 F N -0.457 119.483 119.950 -0.018 0.000 2.894 141 F HA 0.973 5.499 4.527 -0.001 0.000 0.332 141 F C 1.006 176.788 175.800 -0.030 0.000 1.192 141 F CA -0.275 57.671 58.000 -0.090 0.000 0.980 141 F CB 0.788 39.650 39.000 -0.230 0.000 1.448 141 F HN 2.427 nan 8.300 nan 0.000 0.514 142 G N 0.365 109.261 108.800 0.161 0.000 2.545 142 G HA2 0.302 4.261 3.960 -0.001 0.000 0.216 142 G HA3 0.302 4.261 3.960 -0.001 0.000 0.216 142 G C -1.011 173.936 174.900 0.080 0.000 1.314 142 G CA -0.325 44.844 45.100 0.115 0.000 0.906 142 G HN 1.520 nan 8.290 nan 0.000 0.563 143 S N -1.392 114.375 115.700 0.113 0.000 2.541 143 S HA 0.627 5.096 4.470 -0.001 0.000 0.280 143 S C 1.169 175.731 174.600 -0.064 0.000 1.112 143 S CA 0.079 58.274 58.200 -0.009 0.000 0.925 143 S CB 1.695 64.900 63.200 0.009 0.000 1.067 143 S HN 0.766 nan 8.310 nan 0.000 0.479 144 R N 1.749 122.007 120.500 -0.404 0.000 2.249 144 R HA -0.020 4.320 4.340 -0.001 0.000 0.230 144 R C 0.672 176.896 176.300 -0.126 0.000 1.121 144 R CA 0.987 56.620 56.100 -0.778 0.000 0.997 144 R CB -0.240 29.121 30.300 -1.565 0.000 0.867 144 R HN 0.454 nan 8.270 nan 0.000 0.465 145 L N -1.414 119.778 121.223 -0.052 0.000 2.585 145 L HA 0.214 4.553 4.340 -0.001 0.000 0.226 145 L C 1.086 178.038 176.870 0.137 0.000 1.113 145 L CA 0.633 55.509 54.840 0.059 0.000 0.876 145 L CB 0.674 42.733 42.059 -0.000 0.000 1.072 145 L HN 0.149 nan 8.230 nan 0.000 0.468 146 G N -1.797 107.116 108.800 0.188 0.000 3.198 146 G HA2 0.264 4.223 3.960 -0.001 0.000 0.166 146 G HA3 0.264 4.223 3.960 -0.001 0.000 0.166 146 G C -0.813 174.287 174.900 0.333 0.000 1.134 146 G CA -0.490 44.737 45.100 0.211 0.000 0.941 146 G HN 0.061 nan 8.290 nan 0.000 0.639 147 E N 0.123 120.492 120.200 0.281 0.000 2.383 147 E HA 0.480 4.829 4.350 -0.001 0.000 0.264 147 E C -1.085 175.796 176.600 0.468 0.000 1.050 147 E CA 0.144 56.752 56.400 0.348 0.000 0.896 147 E CB 1.130 31.071 29.700 0.401 0.000 0.982 147 E HN 0.479 nan 8.360 nan 0.000 0.424 148 F N -1.183 118.927 119.950 0.268 0.000 2.688 148 F HA 0.443 4.969 4.527 -0.001 0.000 0.308 148 F C -1.792 173.984 175.800 -0.040 0.000 1.117 148 F CA -1.334 56.668 58.000 0.003 0.000 0.976 148 F CB 1.082 40.125 39.000 0.072 0.000 1.291 148 F HN 0.522 nan 8.300 nan 0.000 0.439 149 W N 6.399 127.293 121.300 -0.676 0.000 2.529 149 W HA 0.411 5.070 4.660 -0.001 0.000 0.321 149 W C -0.477 175.936 176.519 -0.176 0.000 1.047 149 W CA -0.959 56.061 57.345 -0.542 0.000 1.216 149 W CB 2.113 30.926 29.460 -1.078 0.000 1.357 149 W HN 0.821 nan 8.180 nan 0.000 0.489 150 L N 5.046 126.077 121.223 -0.320 0.000 2.551 150 L HA 0.080 4.419 4.340 -0.001 0.000 0.228 150 L C 0.973 177.734 176.870 -0.182 0.000 1.153 150 L CA 1.511 56.276 54.840 -0.125 0.000 0.851 150 L CB -0.769 41.250 42.059 -0.067 0.000 0.959 150 L HN 0.776 nan 8.230 nan 0.000 0.451 151 G N -0.091 108.574 108.800 -0.224 0.000 2.767 151 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.686 151 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.686 151 G C 0.245 175.074 174.900 -0.119 0.000 1.213 151 G CA -0.155 44.977 45.100 0.053 0.000 0.803 151 G HN 0.230 nan 8.290 nan 0.000 0.603 152 N N 0.966 119.609 118.700 -0.096 0.000 2.171 152 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 152 N C 1.716 176.908 175.510 -0.530 0.000 1.021 152 N CA 1.488 54.188 53.050 -0.583 0.000 0.854 152 N CB -0.221 37.437 38.487 -1.381 0.000 0.994 152 N HN 0.679 nan 8.380 nan 0.000 0.426 153 D N 1.604 121.877 120.400 -0.211 0.000 2.137 153 D HA -0.153 4.486 4.640 -0.001 0.000 0.189 153 D C 1.531 177.836 176.300 0.008 0.000 0.998 153 D CA 1.007 55.026 54.000 0.031 0.000 0.839 153 D CB -0.538 40.329 40.800 0.112 0.000 0.962 153 D HN 0.229 nan 8.370 nan 0.000 0.446 154 N N 0.772 119.450 118.700 -0.037 0.000 2.060 154 N HA -0.153 4.586 4.740 -0.001 0.000 0.195 154 N C 2.223 177.679 175.510 -0.091 0.000 1.028 154 N CA 0.686 53.706 53.050 -0.051 0.000 0.861 154 N CB -0.478 37.974 38.487 -0.058 0.000 1.029 154 N HN 0.320 nan 8.380 nan 0.000 0.428 155 I N 0.628 121.091 120.570 -0.178 0.000 2.226 155 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 155 I C 2.458 178.489 176.117 -0.144 0.000 1.100 155 I CA 1.043 62.204 61.300 -0.232 0.000 1.374 155 I CB -0.507 37.233 38.000 -0.433 0.000 1.057 155 I HN 0.335 nan 8.210 nan 0.000 0.413 156 H N 1.596 120.538 119.070 -0.214 0.000 2.287 156 H HA -0.301 4.254 4.556 -0.001 0.000 0.292 156 H C 2.263 177.545 175.328 -0.077 0.000 1.068 156 H CA 2.058 58.032 56.048 -0.124 0.000 1.192 156 H CB 0.003 29.749 29.762 -0.028 0.000 1.360 156 H HN 0.330 nan 8.280 nan 0.000 0.516 157 A N 1.093 123.786 122.820 -0.211 0.000 2.067 157 A HA -0.206 4.113 4.320 -0.001 0.000 0.224 157 A C 2.654 180.132 177.584 -0.176 0.000 1.172 157 A CA 1.910 53.804 52.037 -0.238 0.000 0.662 157 A CB -0.843 18.115 19.000 -0.071 0.000 0.814 157 A HN 0.570 nan 8.150 nan 0.000 0.468 158 L N -1.323 119.823 121.223 -0.129 0.000 2.253 158 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 158 L C 2.832 179.664 176.870 -0.062 0.000 1.078 158 L CA 1.782 56.578 54.840 -0.074 0.000 0.805 158 L CB -0.155 41.880 42.059 -0.040 0.000 0.963 158 L HN 0.677 nan 8.230 nan 0.000 0.459 159 T N -3.179 111.329 114.554 -0.078 0.000 2.988 159 T HA 0.128 4.477 4.350 -0.001 0.000 0.240 159 T C 1.294 175.935 174.700 -0.098 0.000 1.014 159 T CA 0.422 62.497 62.100 -0.042 0.000 1.155 159 T CB -0.357 68.502 68.868 -0.014 0.000 0.872 159 T HN 0.169 nan 8.240 nan 0.000 0.440 160 A N 1.349 124.067 122.820 -0.169 0.000 3.004 160 A HA 0.390 4.709 4.320 -0.001 0.000 0.252 160 A C 1.571 179.052 177.584 -0.173 0.000 1.802 160 A CA 0.135 52.075 52.037 -0.160 0.000 1.424 160 A CB -0.741 18.192 19.000 -0.112 0.000 1.005 160 A HN 0.567 nan 8.150 nan 0.000 0.631 161 Q N 0.170 119.901 119.800 -0.115 0.000 2.644 161 Q HA 0.416 4.755 4.340 -0.001 0.000 0.220 161 Q C 0.918 176.888 176.000 -0.050 0.000 0.866 161 Q CA 1.452 57.205 55.803 -0.083 0.000 0.915 161 Q CB 0.351 29.045 28.738 -0.073 0.000 1.191 161 Q HN 0.556 nan 8.270 nan 0.000 0.641 162 G N -1.004 107.771 108.800 -0.041 0.000 3.166 162 G HA2 0.371 4.331 3.960 -0.001 0.000 0.267 162 G HA3 0.371 4.331 3.960 -0.001 0.000 0.267 162 G C -1.272 173.619 174.900 -0.015 0.000 1.256 162 G CA -0.082 45.003 45.100 -0.026 0.000 0.859 162 G HN 0.037 nan 8.290 nan 0.000 0.590 163 T N 0.088 114.637 114.554 -0.009 0.000 2.870 163 T HA 0.487 4.836 4.350 -0.001 0.000 0.300 163 T C -0.054 174.654 174.700 0.012 0.000 0.989 163 T CA 0.548 62.651 62.100 0.006 0.000 1.139 163 T CB -0.078 68.792 68.868 0.003 0.000 0.920 163 T HN 1.410 nan 8.240 nan 0.000 0.537 164 S N 3.512 119.239 115.700 0.045 0.000 2.592 164 S HA 0.422 4.891 4.470 -0.001 0.000 0.275 164 S C -0.819 173.861 174.600 0.133 0.000 1.169 164 S CA -1.172 57.068 58.200 0.066 0.000 0.958 164 S CB 1.179 64.423 63.200 0.073 0.000 1.095 164 S HN 0.792 nan 8.310 nan 0.000 0.471 165 E N 0.740 121.014 120.200 0.122 0.000 2.409 165 E HA 0.354 4.703 4.350 -0.001 0.000 0.257 165 E C -0.894 175.869 176.600 0.272 0.000 1.150 165 E CA -0.580 55.937 56.400 0.195 0.000 0.942 165 E CB 0.553 30.364 29.700 0.186 0.000 0.979 165 E HN 0.494 nan 8.360 nan 0.000 0.447 166 L N 2.240 123.622 121.223 0.264 0.000 2.349 166 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 166 L C -0.845 176.121 176.870 0.159 0.000 0.996 166 L CA -0.206 54.718 54.840 0.140 0.000 0.825 166 L CB 1.274 43.299 42.059 -0.057 0.000 1.243 166 L HN 0.432 nan 8.230 nan 0.000 0.412 167 R N 2.741 123.210 120.500 -0.052 0.000 2.711 167 R HA 0.807 5.146 4.340 -0.001 0.000 0.284 167 R C -1.168 174.954 176.300 -0.296 0.000 0.968 167 R CA -0.417 55.532 56.100 -0.251 0.000 0.924 167 R CB 1.784 31.561 30.300 -0.872 0.000 1.162 167 R HN 0.695 nan 8.270 nan 0.000 0.465 168 T N 2.452 116.885 114.554 -0.202 0.000 2.848 168 T HA 0.311 4.660 4.350 -0.001 0.000 0.285 168 T C -1.474 173.041 174.700 -0.309 0.000 0.995 168 T CA -0.732 61.193 62.100 -0.291 0.000 0.970 168 T CB 1.284 69.970 68.868 -0.302 0.000 0.976 168 T HN 0.489 nan 8.240 nan 0.000 0.441 169 D N 2.794 122.972 120.400 -0.369 0.000 2.256 169 D HA 0.564 5.203 4.640 -0.001 0.000 0.246 169 D C -0.619 175.440 176.300 -0.401 0.000 1.042 169 D CA -0.322 53.498 54.000 -0.300 0.000 0.841 169 D CB 2.165 42.807 40.800 -0.263 0.000 1.223 169 D HN 0.310 nan 8.370 nan 0.000 0.470 170 L N 1.688 122.697 121.223 -0.357 0.000 2.439 170 L HA 0.409 4.749 4.340 -0.001 0.000 0.270 170 L C -0.957 175.739 176.870 -0.289 0.000 0.972 170 L CA -0.831 53.715 54.840 -0.489 0.000 0.836 170 L CB 2.402 44.125 42.059 -0.560 0.000 1.255 170 L HN 0.006 nan 8.230 nan 0.000 0.404 171 V N 2.149 121.891 119.914 -0.286 0.000 2.604 171 V HA 0.341 4.460 4.120 -0.001 0.000 0.305 171 V C -0.560 175.447 176.094 -0.146 0.000 1.043 171 V CA -0.791 61.372 62.300 -0.228 0.000 0.888 171 V CB 2.148 33.813 31.823 -0.264 0.000 0.995 171 V HN 0.768 nan 8.190 nan 0.000 0.429 172 D N 2.767 123.093 120.400 -0.123 0.000 2.354 172 D HA 0.147 4.786 4.640 -0.001 0.000 0.247 172 D C 0.718 177.034 176.300 0.027 0.000 1.138 172 D CA -0.425 53.591 54.000 0.026 0.000 0.958 172 D CB 1.167 41.902 40.800 -0.108 0.000 1.144 172 D HN 0.326 nan 8.370 nan 0.000 0.458 173 F N -0.264 119.877 119.950 0.318 0.000 2.451 173 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 173 F C 2.327 178.187 175.800 0.100 0.000 1.101 173 F CA 0.647 58.743 58.000 0.161 0.000 1.436 173 F CB -0.030 39.032 39.000 0.104 0.000 1.074 173 F HN 0.400 nan 8.300 nan 0.000 0.553 174 E N -0.712 119.641 120.200 0.255 0.000 2.274 174 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 174 E C 0.364 176.981 176.600 0.029 0.000 0.996 174 E CA 0.934 57.408 56.400 0.123 0.000 0.840 174 E CB 0.115 29.866 29.700 0.086 0.000 0.772 174 E HN 0.197 nan 8.360 nan 0.000 0.491 175 D N -1.098 119.273 120.400 -0.048 0.000 2.983 175 D HA -0.098 4.541 4.640 -0.001 0.000 0.202 175 D C -0.275 175.809 176.300 -0.360 0.000 0.979 175 D CA 0.163 54.064 54.000 -0.166 0.000 0.987 175 D CB -1.223 39.537 40.800 -0.067 0.000 1.045 175 D HN 0.047 nan 8.370 nan 0.000 0.451 176 N N -0.362 118.158 118.700 -0.300 0.000 2.260 176 N HA 0.363 5.102 4.740 -0.001 0.000 0.270 176 N C -0.013 175.077 175.510 -0.699 0.000 1.281 176 N CA 0.607 53.468 53.050 -0.316 0.000 0.918 176 N CB 0.037 38.455 38.487 -0.115 0.000 1.028 176 N HN 0.202 nan 8.380 nan 0.000 0.482 177 Y N -1.362 118.928 120.300 -0.017 0.000 2.552 177 Y HA 0.403 4.952 4.550 -0.001 0.000 0.337 177 Y C -0.351 175.546 175.900 -0.004 0.000 1.094 177 Y CA -0.741 57.350 58.100 -0.016 0.000 1.028 177 Y CB 1.746 40.213 38.460 0.011 0.000 1.321 177 Y HN 0.236 nan 8.280 nan 0.000 0.456 178 Q N 2.175 122.056 119.800 0.134 0.000 2.522 178 Q HA 0.665 5.004 4.340 -0.001 0.000 0.285 178 Q C -1.623 174.430 176.000 0.088 0.000 0.982 178 Q CA -0.988 54.842 55.803 0.045 0.000 0.805 178 Q CB 3.430 32.131 28.738 -0.062 0.000 1.457 178 Q HN 0.609 nan 8.270 nan 0.000 0.394 179 F N -1.744 118.169 119.950 -0.061 0.000 3.129 179 F HA 0.950 5.476 4.527 -0.001 0.000 0.326 179 F C -1.521 174.300 175.800 0.036 0.000 1.202 179 F CA -0.934 57.008 58.000 -0.096 0.000 0.929 179 F CB 1.245 40.173 39.000 -0.120 0.000 1.473 179 F HN 0.545 nan 8.300 nan 0.000 0.512 180 A N 0.345 123.387 122.820 0.371 0.000 2.100 180 A HA 0.565 4.884 4.320 -0.001 0.000 0.249 180 A C -0.394 177.286 177.584 0.159 0.000 1.447 180 A CA -0.289 51.931 52.037 0.305 0.000 1.397 180 A CB -0.969 18.436 19.000 0.674 0.000 1.118 180 A HN 1.455 nan 8.150 nan 0.000 0.764 181 K N 0.263 120.687 120.400 0.039 0.000 2.542 181 K HA 0.455 4.774 4.320 -0.001 0.000 0.276 181 K C -0.656 175.776 176.600 -0.280 0.000 0.963 181 K CA 1.039 57.308 56.287 -0.030 0.000 0.975 181 K CB 0.022 nan 32.500 nan 0.000 0.901 181 K HN 0.989 nan 8.250 nan 0.000 0.506 182 Y N -0.791 119.502 120.300 -0.012 0.000 2.504 182 Y HA 0.484 5.033 4.550 -0.001 0.000 0.344 182 Y C 1.719 177.654 175.900 0.059 0.000 1.023 182 Y CA -0.265 57.849 58.100 0.022 0.000 1.020 182 Y CB 1.842 40.379 38.460 0.129 0.000 1.282 182 Y HN 0.850 nan 8.280 nan 0.000 0.454 183 R N 1.581 122.194 120.500 0.189 0.000 2.171 183 R HA -0.031 4.308 4.340 -0.001 0.000 0.226 183 R C 0.842 177.240 176.300 0.163 0.000 1.113 183 R CA 2.104 58.285 56.100 0.136 0.000 0.887 183 R CB -1.265 nan 30.300 nan 0.000 0.830 183 R HN 0.792 nan 8.270 nan 0.000 0.432 184 S N -1.826 113.982 115.700 0.180 0.000 2.548 184 S HA 0.690 5.159 4.470 -0.001 0.000 0.286 184 S C -0.966 173.757 174.600 0.206 0.000 1.098 184 S CA -0.649 57.647 58.200 0.160 0.000 0.930 184 S CB 1.602 64.855 63.200 0.088 0.000 1.070 184 S HN 0.926 nan 8.310 nan 0.000 0.480 185 F N 1.678 121.629 119.950 0.001 0.000 2.569 185 F HA 0.794 5.321 4.527 -0.001 0.000 0.312 185 F C -0.898 174.850 175.800 -0.086 0.000 1.109 185 F CA -0.385 57.579 58.000 -0.060 0.000 0.919 185 F CB 1.684 40.661 39.000 -0.038 0.000 1.211 185 F HN 0.841 nan 8.300 nan 0.000 0.446 186 K N 4.676 124.519 120.400 -0.928 0.000 2.557 186 K HA 0.589 4.908 4.320 -0.001 0.000 0.261 186 K C -1.748 174.406 176.600 -0.743 0.000 0.932 186 K CA -1.009 54.875 56.287 -0.672 0.000 0.829 186 K CB 2.641 34.977 32.500 -0.273 0.000 1.358 186 K HN 0.475 nan 8.250 nan 0.000 0.430 187 V N 0.023 119.656 119.914 -0.468 0.000 2.417 187 V HA 0.845 4.964 4.120 -0.001 0.000 0.291 187 V C 0.158 176.289 176.094 0.062 0.000 1.024 187 V CA -0.836 61.339 62.300 -0.209 0.000 0.861 187 V CB 1.190 32.939 31.823 -0.123 0.000 0.985 187 V HN 0.878 nan 8.190 nan 0.000 0.436 188 A N 3.952 126.803 122.820 0.053 0.000 2.346 188 A HA 0.522 4.841 4.320 -0.001 0.000 0.255 188 A C 0.538 178.076 177.584 -0.078 0.000 1.113 188 A CA 0.353 52.410 52.037 0.035 0.000 0.798 188 A CB -0.019 18.996 19.000 0.026 0.000 1.073 188 A HN 1.221 nan 8.150 nan 0.000 0.502 189 D N -0.957 119.207 120.400 -0.393 0.000 2.289 189 D HA 0.080 4.719 4.640 -0.001 0.000 0.266 189 D C 0.946 177.107 176.300 -0.231 0.000 1.243 189 D CA 0.598 54.351 54.000 -0.411 0.000 1.019 189 D CB -0.140 40.387 40.800 -0.455 0.000 1.126 189 D HN 0.664 nan 8.370 nan 0.000 0.541 190 E N -0.750 119.196 120.200 -0.424 0.000 2.051 190 E HA -0.021 4.328 4.350 -0.001 0.000 0.189 190 E C 2.151 178.583 176.600 -0.279 0.000 0.979 190 E CA 0.661 56.597 56.400 -0.774 0.000 0.803 190 E CB -0.670 28.777 29.700 -0.422 0.000 0.761 190 E HN 0.415 nan 8.360 nan 0.000 0.451 191 A N 1.624 124.358 122.820 -0.144 0.000 1.929 191 A HA -0.323 3.997 4.320 -0.001 0.000 0.221 191 A C 2.026 179.566 177.584 -0.072 0.000 1.211 191 A CA 2.129 54.120 52.037 -0.076 0.000 0.657 191 A CB -0.713 18.261 19.000 -0.042 0.000 0.827 191 A HN 0.410 nan 8.150 nan 0.000 0.462 192 E N -0.856 119.295 120.200 -0.082 0.000 2.411 192 E HA 0.223 4.572 4.350 -0.001 0.000 0.204 192 E C -0.454 176.147 176.600 0.001 0.000 1.059 192 E CA -0.190 56.191 56.400 -0.032 0.000 1.112 192 E CB -0.352 29.340 29.700 -0.012 0.000 1.168 192 E HN 0.451 nan 8.360 nan 0.000 0.445 193 K N -0.117 120.264 120.400 -0.032 0.000 3.069 193 K HA -0.240 4.080 4.320 -0.001 0.000 0.267 193 K C -0.874 175.892 176.600 0.278 0.000 1.082 193 K CA 0.630 56.981 56.287 0.106 0.000 0.782 193 K CB -1.502 31.080 32.500 0.137 0.000 1.230 193 K HN 0.412 nan 8.250 nan 0.000 0.488 194 Y N -1.768 118.667 120.300 0.224 0.000 3.305 194 Y HA -0.325 4.224 4.550 -0.001 0.000 0.214 194 Y C 0.857 176.939 175.900 0.305 0.000 1.185 194 Y CA 0.696 58.914 58.100 0.196 0.000 1.326 194 Y CB -2.204 36.354 38.460 0.163 0.000 1.367 194 Y HN 0.410 nan 8.280 nan 0.000 0.588 195 N N 1.180 120.073 118.700 0.322 0.000 2.357 195 N HA 0.048 4.787 4.740 -0.001 0.000 0.257 195 N C -0.079 175.456 175.510 0.041 0.000 1.250 195 N CA -0.059 53.129 53.050 0.229 0.000 0.862 195 N CB 0.503 39.068 38.487 0.129 0.000 1.066 195 N HN 0.400 nan 8.380 nan 0.000 0.468 196 L N 5.063 126.192 121.223 -0.156 0.000 2.313 196 L HA 0.220 4.559 4.340 -0.001 0.000 0.282 196 L C -0.659 176.022 176.870 -0.315 0.000 1.092 196 L CA -0.309 54.199 54.840 -0.553 0.000 0.831 196 L CB 0.851 42.238 42.059 -1.121 0.000 1.159 196 L HN 0.253 nan 8.230 nan 0.000 0.442 197 V N 6.949 126.670 119.914 -0.322 0.000 2.218 197 V HA 0.226 4.346 4.120 -0.001 0.000 0.261 197 V C 0.543 176.532 176.094 -0.174 0.000 1.142 197 V CA -0.582 61.604 62.300 -0.190 0.000 0.965 197 V CB 0.187 31.928 31.823 -0.136 0.000 1.190 197 V HN 0.699 nan 8.190 nan 0.000 0.478 198 L N 3.252 124.407 121.223 -0.114 0.000 2.470 198 L HA 0.793 5.133 4.340 -0.001 0.000 0.243 198 L C 0.914 177.822 176.870 0.064 0.000 1.227 198 L CA 1.089 55.927 54.840 -0.003 0.000 0.824 198 L CB 0.748 42.822 42.059 0.025 0.000 1.175 198 L HN 0.598 nan 8.230 nan 0.000 0.503 199 G N -1.096 107.796 108.800 0.154 0.000 2.975 199 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 199 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 199 G C -1.578 173.463 174.900 0.234 0.000 1.334 199 G CA -0.343 44.850 45.100 0.156 0.000 0.843 199 G HN 0.839 nan 8.290 nan 0.000 0.548 200 A N -0.317 122.612 122.820 0.181 0.000 2.492 200 A HA 0.483 4.802 4.320 -0.001 0.000 0.254 200 A C 0.110 177.825 177.584 0.218 0.000 1.091 200 A CA -0.319 51.829 52.037 0.185 0.000 0.768 200 A CB -0.351 18.715 19.000 0.109 0.000 1.028 200 A HN 1.062 nan 8.150 nan 0.000 0.498 201 F N 2.883 122.888 119.950 0.091 0.000 2.669 201 F HA 0.115 4.641 4.527 -0.001 0.000 0.344 201 F C 1.075 176.791 175.800 -0.141 0.000 1.161 201 F CA 1.463 59.337 58.000 -0.210 0.000 1.377 201 F CB 0.583 39.481 39.000 -0.170 0.000 1.047 201 F HN 0.266 nan 8.300 nan 0.000 0.627 202 V N 0.992 120.294 119.914 -1.019 0.000 3.193 202 V HA 0.185 4.304 4.120 -0.001 0.000 0.237 202 V C -0.706 175.071 176.094 -0.528 0.000 1.447 202 V CA 0.799 62.791 62.300 -0.513 0.000 1.227 202 V CB 0.360 31.981 31.823 -0.337 0.000 1.040 202 V HN 0.891 nan 8.190 nan 0.000 0.458 203 E N -0.963 118.598 120.200 -1.065 0.000 2.369 203 E HA 0.494 4.843 4.350 -0.001 0.000 0.279 203 E C -0.606 175.779 176.600 -0.358 0.000 1.179 203 E CA -0.204 55.968 56.400 -0.380 0.000 0.919 203 E CB 1.138 30.809 29.700 -0.048 0.000 1.253 203 E HN 0.707 nan 8.360 nan 0.000 0.421 204 G N 0.610 109.408 108.800 -0.004 0.000 2.462 204 G HA2 0.236 4.195 3.960 -0.001 0.000 0.424 204 G HA3 0.236 4.195 3.960 -0.001 0.000 0.424 204 G C -0.555 174.130 174.900 -0.358 0.000 1.573 204 G CA -0.418 44.412 45.100 -0.450 0.000 0.913 204 G HN 1.105 nan 8.290 nan 0.000 0.672 205 S N 0.356 115.571 115.700 -0.809 0.000 3.716 205 S HA 0.533 5.002 4.470 -0.001 0.000 0.254 205 S C 1.209 175.715 174.600 -0.157 0.000 1.209 205 S CA 0.742 58.725 58.200 -0.361 0.000 1.026 205 S CB 0.802 63.808 63.200 -0.323 0.000 1.625 205 S HN 2.184 nan 8.310 nan 0.000 0.500 206 A N 1.514 124.360 122.820 0.042 0.000 1.781 206 A HA 0.616 4.935 4.320 -0.001 0.000 0.180 206 A C 1.369 179.114 177.584 0.269 0.000 1.996 206 A CA 0.564 52.792 52.037 0.319 0.000 1.576 206 A CB -0.731 18.623 19.000 0.591 0.000 1.609 206 A HN 1.818 nan 8.150 nan 0.000 0.304 207 G N 0.787 109.648 108.800 0.101 0.000 4.766 207 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.314 207 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.314 207 G C 0.204 174.979 174.900 -0.207 0.000 1.427 207 G CA 0.956 45.966 45.100 -0.151 0.000 1.024 207 G HN 1.414 nan 8.290 nan 0.000 0.754 208 D N 1.872 122.100 120.400 -0.287 0.000 7.612 208 D HA -0.039 4.600 4.640 -0.001 0.000 0.171 208 D C 1.108 177.348 176.300 -0.100 0.000 1.375 208 D CA 1.323 55.027 54.000 -0.493 0.000 0.857 208 D CB -0.468 39.323 40.800 -1.681 0.000 1.630 208 D HN 0.682 nan 8.370 nan 0.000 0.943 209 S N 4.978 120.589 115.700 -0.147 0.000 2.871 209 S HA 0.022 4.491 4.470 -0.001 0.000 0.254 209 S C 1.442 176.294 174.600 0.420 0.000 1.088 209 S CA -0.619 57.609 58.200 0.047 0.000 1.166 209 S CB -0.742 62.270 63.200 -0.313 0.000 0.826 209 S HN 0.623 nan 8.310 nan 0.000 0.471 210 L N 1.612 123.064 121.223 0.381 0.000 4.413 210 L HA -0.241 4.098 4.340 -0.001 0.000 0.499 210 L C 1.683 178.717 176.870 0.273 0.000 1.023 210 L CA 1.004 56.048 54.840 0.340 0.000 0.676 210 L CB -1.604 40.583 42.059 0.213 0.000 1.640 210 L HN 0.614 nan 8.230 nan 0.000 0.760 211 T N -0.326 114.315 114.554 0.145 0.000 2.770 211 T HA -0.026 4.324 4.350 -0.001 0.000 0.258 211 T C 0.922 175.603 174.700 -0.032 0.000 1.039 211 T CA 0.499 62.595 62.100 -0.007 0.000 1.143 211 T CB 0.017 68.756 68.868 -0.215 0.000 0.866 211 T HN 0.264 nan 8.240 nan 0.000 0.428 212 F N 1.218 121.198 119.950 0.051 0.000 2.514 212 F HA 0.155 4.681 4.527 -0.001 0.000 0.309 212 F C 1.989 177.827 175.800 0.063 0.000 1.279 212 F CA 0.687 58.667 58.000 -0.033 0.000 1.304 212 F CB 0.173 39.056 39.000 -0.194 0.000 1.223 212 F HN 0.354 nan 8.300 nan 0.000 0.563 213 H N -2.409 116.902 119.070 0.401 0.000 4.820 213 H HA -0.290 4.265 4.556 -0.001 0.000 0.092 213 H C 0.490 175.908 175.328 0.150 0.000 0.591 213 H CA 1.063 57.294 56.048 0.304 0.000 1.165 213 H CB -1.614 28.357 29.762 0.348 0.000 0.547 213 H HN 0.656 nan 8.280 nan 0.000 0.670 214 N N 1.847 120.666 118.700 0.199 0.000 2.356 214 N HA -0.083 4.656 4.740 -0.001 0.000 0.252 214 N C 0.219 175.781 175.510 0.086 0.000 1.241 214 N CA 0.869 53.962 53.050 0.072 0.000 0.861 214 N CB 0.214 38.733 38.487 0.054 0.000 1.075 214 N HN 0.310 nan 8.380 nan 0.000 0.461 215 N N 0.700 119.424 118.700 0.041 0.000 2.741 215 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 215 N C -1.506 174.080 175.510 0.126 0.000 1.115 215 N CA 0.803 53.895 53.050 0.069 0.000 0.724 215 N CB -0.818 37.711 38.487 0.070 0.000 1.090 215 N HN 0.613 nan 8.380 nan 0.000 0.558 216 Q N -0.247 119.658 119.800 0.174 0.000 2.333 216 Q HA 0.396 4.735 4.340 -0.001 0.000 0.267 216 Q C -0.213 176.001 176.000 0.357 0.000 1.012 216 Q CA -0.341 55.623 55.803 0.268 0.000 0.824 216 Q CB 1.783 30.736 28.738 0.357 0.000 1.290 216 Q HN 0.127 nan 8.270 nan 0.000 0.449 217 S N 2.068 117.957 115.700 0.315 0.000 2.549 217 S HA 0.096 4.565 4.470 -0.001 0.000 0.286 217 S C -0.056 174.826 174.600 0.470 0.000 1.314 217 S CA -0.210 58.223 58.200 0.388 0.000 1.062 217 S CB 0.026 63.389 63.200 0.271 0.000 0.865 217 S HN 0.410 nan 8.310 nan 0.000 0.498 218 F N 3.722 123.907 119.950 0.392 0.000 2.529 218 F HA 0.318 4.844 4.527 -0.001 0.000 0.365 218 F C 0.631 176.566 175.800 0.224 0.000 1.102 218 F CA -0.144 57.834 58.000 -0.035 0.000 1.271 218 F CB 0.433 39.216 39.000 -0.362 0.000 1.120 218 F HN 0.472 nan 8.300 nan 0.000 0.579 219 S N 3.887 119.214 115.700 -0.623 0.000 2.513 219 S HA 0.772 5.241 4.470 -0.001 0.000 0.299 219 S C -0.297 174.009 174.600 -0.491 0.000 1.087 219 S CA -0.099 57.983 58.200 -0.197 0.000 1.012 219 S CB 1.582 64.862 63.200 0.134 0.000 1.044 219 S HN 0.898 nan 8.310 nan 0.000 0.485 220 T N -0.556 113.972 114.554 -0.044 0.000 2.819 220 T HA 0.495 4.844 4.350 -0.001 0.000 0.271 220 T C 1.039 175.704 174.700 -0.059 0.000 0.986 220 T CA -0.533 61.508 62.100 -0.099 0.000 0.989 220 T CB 0.784 69.765 68.868 0.190 0.000 1.396 220 T HN 0.789 nan 8.240 nan 0.000 0.597 221 K N 0.084 120.401 120.400 -0.138 0.000 2.211 221 K HA 0.014 4.333 4.320 -0.001 0.000 0.201 221 K C 0.915 177.473 176.600 -0.071 0.000 1.052 221 K CA 0.977 57.171 56.287 -0.155 0.000 0.973 221 K CB -0.217 32.041 32.500 -0.402 0.000 0.766 221 K HN 0.642 nan 8.250 nan 0.000 0.466 222 D N 0.675 121.057 120.400 -0.030 0.000 2.336 222 D HA 0.046 4.685 4.640 -0.001 0.000 0.228 222 D C -0.068 176.209 176.300 -0.038 0.000 1.120 222 D CA 0.000 53.992 54.000 -0.015 0.000 0.839 222 D CB 0.327 41.136 40.800 0.016 0.000 0.932 222 D HN 0.280 nan 8.370 nan 0.000 0.509 223 Q N -1.161 118.609 119.800 -0.051 0.000 2.693 223 Q HA 0.337 4.677 4.340 -0.001 0.000 0.306 223 Q C -0.900 175.045 176.000 -0.091 0.000 0.969 223 Q CA -0.714 54.999 55.803 -0.149 0.000 0.757 223 Q CB 2.162 30.660 28.738 -0.401 0.000 1.494 223 Q HN -0.127 nan 8.270 nan 0.000 0.459 224 D N -0.716 119.621 120.400 -0.105 0.000 3.012 224 D HA 0.189 4.828 4.640 -0.001 0.000 0.230 224 D C -1.045 175.259 176.300 0.008 0.000 1.477 224 D CA 0.409 54.388 54.000 -0.036 0.000 1.329 224 D CB 0.397 41.176 40.800 -0.034 0.000 0.951 224 D HN 0.567 nan 8.370 nan 0.000 0.224 225 N N 1.696 120.399 118.700 0.005 0.000 2.537 225 N HA -0.127 4.612 4.740 -0.001 0.000 0.286 225 N C -1.474 174.107 175.510 0.118 0.000 1.245 225 N CA 1.266 54.345 53.050 0.048 0.000 0.704 225 N CB -1.050 37.459 38.487 0.037 0.000 0.910 225 N HN 0.424 nan 8.380 nan 0.000 0.542 226 D N -1.032 119.435 120.400 0.112 0.000 2.768 226 D HA 0.201 4.840 4.640 -0.001 0.000 0.327 226 D C -0.038 176.331 176.300 0.114 0.000 1.302 226 D CA -0.808 53.285 54.000 0.157 0.000 0.897 226 D CB 0.713 41.606 40.800 0.155 0.000 1.420 226 D HN 0.069 nan 8.370 nan 0.000 0.494 227 L N 0.068 121.360 121.223 0.115 0.000 2.805 227 L HA 0.214 4.553 4.340 -0.001 0.000 0.237 227 L C -0.014 176.880 176.870 0.040 0.000 1.252 227 L CA 0.209 55.089 54.840 0.066 0.000 1.064 227 L CB -1.017 41.069 42.059 0.045 0.000 1.361 227 L HN 0.298 nan 8.230 nan 0.000 0.474 228 N N 0.341 119.066 118.700 0.041 0.000 2.537 228 N HA 0.023 4.762 4.740 -0.001 0.000 0.281 228 N C -0.461 175.061 175.510 0.019 0.000 1.097 228 N CA -0.189 52.876 53.050 0.026 0.000 0.964 228 N CB 1.903 40.406 38.487 0.027 0.000 1.588 228 N HN -0.005 nan 8.380 nan 0.000 0.511 229 T N 0.932 115.494 114.554 0.012 0.000 2.784 229 T HA 0.553 4.902 4.350 -0.001 0.000 0.291 229 T C 0.737 175.437 174.700 -0.000 0.000 0.942 229 T CA 0.830 62.933 62.100 0.005 0.000 1.161 229 T CB -0.007 68.863 68.868 0.003 0.000 0.885 229 T HN 0.874 nan 8.240 nan 0.000 0.534 230 G N 3.119 111.916 108.800 -0.004 0.000 2.479 230 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.686 230 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.686 230 G C -0.969 173.924 174.900 -0.012 0.000 1.295 230 G CA -1.180 43.913 45.100 -0.010 0.000 0.922 230 G HN 0.885 nan 8.290 nan 0.000 0.582 231 N N -0.202 118.487 118.700 -0.018 0.000 2.401 231 N HA 0.353 5.092 4.740 -0.001 0.000 0.255 231 N C 1.388 176.868 175.510 -0.051 0.000 1.110 231 N CA 0.015 53.050 53.050 -0.024 0.000 0.949 231 N CB 0.980 39.461 38.487 -0.010 0.000 1.110 231 N HN 0.681 nan 8.380 nan 0.000 0.490 232 c N 1.846 120.385 118.600 -0.102 0.000 2.413 232 c HA -0.168 4.402 4.570 -0.001 0.000 0.276 232 c C 2.520 176.397 174.090 -0.355 0.000 1.248 232 c CA 1.308 57.475 56.329 -0.269 0.000 1.742 232 c CB -0.985 41.244 42.510 -0.468 0.000 2.017 232 c HN 0.857 nan 8.230 nan 0.000 0.481 233 A N 0.073 122.756 122.820 -0.228 0.000 1.869 233 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 233 A C 2.261 179.912 177.584 0.111 0.000 1.203 233 A CA 2.788 54.823 52.037 -0.002 0.000 0.638 233 A CB -0.997 18.027 19.000 0.041 0.000 0.831 233 A HN 0.379 nan 8.150 nan 0.000 0.450 234 V N -0.772 119.193 119.914 0.086 0.000 2.244 234 V HA -0.314 3.806 4.120 -0.001 0.000 0.244 234 V C 3.333 179.417 176.094 -0.015 0.000 1.042 234 V CA 3.121 65.500 62.300 0.131 0.000 1.006 234 V CB -1.381 30.486 31.823 0.073 0.000 0.641 234 V HN 0.730 nan 8.190 nan 0.000 0.446 235 M N -1.195 118.343 119.600 -0.103 0.000 2.252 235 M HA -0.222 4.257 4.480 -0.001 0.000 0.257 235 M C 2.001 177.923 176.300 -0.630 0.000 1.077 235 M CA 2.490 57.597 55.300 -0.321 0.000 1.066 235 M CB -1.698 30.736 32.600 -0.276 0.000 1.380 235 M HN 0.466 nan 8.290 nan 0.000 0.412 236 F N -1.246 118.646 119.950 -0.096 0.000 2.728 236 F HA 0.365 4.891 4.527 -0.001 0.000 0.314 236 F C 1.020 176.789 175.800 -0.052 0.000 1.094 236 F CA 0.135 58.081 58.000 -0.090 0.000 1.217 236 F CB 0.307 39.239 39.000 -0.113 0.000 1.056 236 F HN 0.509 nan 8.300 nan 0.000 0.577 237 Q N 0.638 120.528 119.800 0.150 0.000 2.447 237 Q HA -0.085 4.254 4.340 -0.001 0.000 0.316 237 Q C 0.165 176.358 176.000 0.322 0.000 1.448 237 Q CA 0.437 56.324 55.803 0.140 0.000 0.804 237 Q CB -1.584 27.016 28.738 -0.230 0.000 1.107 237 Q HN 0.636 nan 8.270 nan 0.000 0.373 238 G N -0.952 108.100 108.800 0.421 0.000 2.635 238 G HA2 0.881 4.840 3.960 -0.001 0.000 0.194 238 G HA3 0.881 4.840 3.960 -0.001 0.000 0.194 238 G C -1.821 173.163 174.900 0.141 0.000 1.198 238 G CA 0.065 45.348 45.100 0.306 0.000 0.972 238 G HN 0.840 nan 8.290 nan 0.000 0.520 239 A N -1.454 121.362 122.820 -0.007 0.000 2.577 239 A HA 0.746 5.065 4.320 -0.001 0.000 0.297 239 A C -1.613 175.705 177.584 -0.442 0.000 1.060 239 A CA -0.158 51.589 52.037 -0.483 0.000 0.697 239 A CB 0.883 19.300 19.000 -0.971 0.000 1.281 239 A HN 1.628 nan 8.150 nan 0.000 0.402 240 W N 1.364 121.746 121.300 -1.530 0.000 3.027 240 W HA 0.254 4.913 4.660 -0.002 0.000 0.363 240 W C -1.522 174.283 176.519 -1.191 0.000 1.029 240 W CA -0.679 55.930 57.345 -1.227 0.000 1.062 240 W CB 0.566 29.336 29.460 -1.150 0.000 1.483 240 W HN 0.765 nan 8.180 nan 0.000 0.553 241 W N 4.379 125.371 121.300 -0.514 0.000 1.738 241 W HA 0.205 4.864 4.660 -0.002 0.000 0.399 241 W C -0.512 176.109 176.519 0.171 0.000 0.744 241 W CA -0.295 56.980 57.345 -0.116 0.000 1.695 241 W CB -0.958 28.476 29.460 -0.044 0.000 1.820 241 W HN 0.072 nan 8.180 nan 0.000 0.262 245 c N -0.368 118.144 118.600 -0.146 0.000 2.709 245 c HA 0.419 4.988 4.570 -0.001 0.000 0.504 245 c C -0.076 174.069 174.090 0.091 0.000 1.338 245 c CA 0.330 56.632 56.329 -0.046 0.000 2.606 245 c CB -0.319 42.174 42.510 -0.028 0.000 3.196 245 c HN 0.572 nan 8.230 nan 0.000 0.538 246 H N -0.372 118.633 119.070 -0.109 0.000 2.954 246 H HA 0.331 4.886 4.556 -0.001 0.000 0.361 246 H C -0.444 174.927 175.328 0.073 0.000 1.122 246 H CA 0.007 56.150 56.048 0.158 0.000 1.217 246 H CB 1.555 31.452 29.762 0.226 0.000 1.776 246 H HN 0.013 nan 8.280 nan 0.000 0.533 247 T N 2.313 117.148 114.554 0.469 0.000 3.010 247 T HA 0.044 4.393 4.350 -0.001 0.000 0.252 247 T C 0.416 175.353 174.700 0.395 0.000 1.047 247 T CA 1.196 63.493 62.100 0.328 0.000 1.140 247 T CB -0.041 69.009 68.868 0.305 0.000 0.885 247 T HN 0.703 nan 8.240 nan 0.000 0.464 248 S N 1.398 117.437 115.700 0.565 0.000 2.677 248 S HA 0.538 5.007 4.470 -0.001 0.000 0.283 248 S C -1.194 173.185 174.600 -0.368 0.000 1.159 248 S CA -1.040 57.292 58.200 0.221 0.000 1.001 248 S CB 1.495 64.800 63.200 0.174 0.000 1.032 248 S HN 0.108 nan 8.310 nan 0.000 0.487 249 N N 2.523 121.008 118.700 -0.358 0.000 2.976 249 N HA 0.374 5.113 4.740 -0.001 0.000 0.255 249 N C 0.179 175.354 175.510 -0.558 0.000 1.312 249 N CA -0.602 51.974 53.050 -0.789 0.000 0.897 249 N CB 0.478 38.477 38.487 -0.813 0.000 1.184 249 N HN 0.578 nan 8.380 nan 0.000 0.497 250 L N 1.404 122.053 121.223 -0.956 0.000 2.209 250 L HA 0.274 4.613 4.340 -0.001 0.000 0.207 250 L C 0.854 177.699 176.870 -0.043 0.000 1.094 250 L CA 0.950 55.603 54.840 -0.311 0.000 0.790 250 L CB -0.117 41.848 42.059 -0.156 0.000 0.932 250 L HN 0.445 nan 8.230 nan 0.000 0.447 251 N N -0.023 118.688 118.700 0.018 0.000 2.362 251 N HA 0.113 4.852 4.740 -0.001 0.000 0.204 251 N C 0.735 176.338 175.510 0.155 0.000 1.166 251 N CA 0.461 53.643 53.050 0.221 0.000 0.831 251 N CB -0.094 38.708 38.487 0.524 0.000 1.008 251 N HN 0.262 nan 8.380 nan 0.000 0.472 252 G N -0.039 108.761 108.800 -0.000 0.000 2.516 252 G HA2 0.176 4.135 3.960 -0.001 0.000 0.276 252 G HA3 0.176 4.135 3.960 -0.001 0.000 0.276 252 G C 0.107 175.014 174.900 0.012 0.000 1.390 252 G CA -0.580 44.527 45.100 0.013 0.000 1.050 252 G HN 0.115 nan 8.290 nan 0.000 0.519 253 R N -0.538 119.946 120.500 -0.027 0.000 2.316 253 R HA 0.032 4.371 4.340 -0.001 0.000 0.314 253 R C -0.735 175.540 176.300 -0.041 0.000 1.069 253 R CA -0.453 55.634 56.100 -0.021 0.000 0.959 253 R CB 0.684 30.933 30.300 -0.085 0.000 0.987 253 R HN 0.501 nan 8.270 nan 0.000 0.446 254 Y N 4.432 124.663 120.300 -0.115 0.000 3.084 254 Y HA -0.055 4.494 4.550 -0.001 0.000 0.352 254 Y C -0.004 175.840 175.900 -0.094 0.000 1.065 254 Y CA 0.120 58.149 58.100 -0.118 0.000 2.060 254 Y CB -0.541 37.891 38.460 -0.046 0.000 2.230 254 Y HN 0.409 nan 8.280 nan 0.000 0.401 255 L N 4.583 125.647 121.223 -0.266 0.000 2.395 255 L HA 0.213 4.552 4.340 -0.001 0.000 0.268 255 L C 0.828 177.505 176.870 -0.323 0.000 1.223 255 L CA -0.189 54.474 54.840 -0.294 0.000 1.093 255 L CB -0.196 41.623 42.059 -0.399 0.000 1.349 255 L HN 0.214 nan 8.230 nan 0.000 0.427 256 R N 3.141 123.387 120.500 -0.424 0.000 3.908 256 R HA 0.042 4.382 4.340 -0.001 0.000 0.299 256 R C 0.933 176.851 176.300 -0.636 0.000 0.624 256 R CA 0.902 56.630 56.100 -0.620 0.000 0.997 256 R CB -0.443 29.434 30.300 -0.705 0.000 0.917 256 R HN 0.945 nan 8.270 nan 0.000 0.339 257 G N 1.381 109.895 108.800 -0.476 0.000 2.408 257 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.204 257 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.204 257 G C -0.527 174.030 174.900 -0.571 0.000 1.186 257 G CA -0.425 44.269 45.100 -0.676 0.000 1.139 257 G HN 0.464 nan 8.290 nan 0.000 0.563 258 T N 0.057 114.358 114.554 -0.421 0.000 2.901 258 T HA 0.568 4.917 4.350 -0.001 0.000 0.301 258 T C -0.019 174.606 174.700 -0.124 0.000 1.012 258 T CA 0.861 62.841 62.100 -0.200 0.000 1.135 258 T CB 0.959 69.790 68.868 -0.062 0.000 0.936 258 T HN 1.489 nan 8.240 nan 0.000 0.539 259 H N -0.864 118.176 119.070 -0.050 0.000 2.771 259 H HA 0.647 5.202 4.556 -0.001 0.000 0.361 259 H C 1.103 176.446 175.328 0.026 0.000 1.108 259 H CA -1.021 55.004 56.048 -0.040 0.000 1.201 259 H CB 1.044 30.774 29.762 -0.054 0.000 1.681 259 H HN 0.542 nan 8.280 nan 0.000 0.534 260 G N 1.883 110.728 108.800 0.075 0.000 2.476 260 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 260 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 260 G C 0.574 175.568 174.900 0.157 0.000 1.164 260 G CA 0.711 45.855 45.100 0.073 0.000 0.768 260 G HN 0.884 nan 8.290 nan 0.000 0.560 261 S N -0.441 115.391 115.700 0.220 0.000 2.566 261 S HA 0.299 4.768 4.470 -0.001 0.000 0.280 261 S C -0.426 174.423 174.600 0.415 0.000 1.343 261 S CA -0.677 57.667 58.200 0.241 0.000 1.036 261 S CB 0.897 64.175 63.200 0.130 0.000 0.866 261 S HN 0.245 nan 8.310 nan 0.000 0.526 262 F N 2.664 122.709 119.950 0.157 0.000 2.404 262 F HA 0.541 5.067 4.527 -0.001 0.000 0.354 262 F C 0.844 176.856 175.800 0.353 0.000 1.122 262 F CA -0.459 57.668 58.000 0.212 0.000 1.080 262 F CB 0.274 39.345 39.000 0.117 0.000 1.131 262 F HN 1.189 nan 8.300 nan 0.000 0.471 263 A N 4.361 127.011 122.820 -0.283 0.000 2.783 263 A HA -0.342 3.977 4.320 -0.001 0.000 0.292 263 A C 0.616 178.391 177.584 0.319 0.000 1.495 263 A CA 1.482 53.350 52.037 -0.282 0.000 0.787 263 A CB -2.586 15.532 19.000 -1.469 0.000 1.017 263 A HN 0.989 nan 8.150 nan 0.000 0.516 264 N N -0.951 117.893 118.700 0.240 0.000 2.193 264 N HA 0.301 5.040 4.740 -0.001 0.000 0.210 264 N C 0.896 176.371 175.510 -0.059 0.000 1.215 264 N CA 0.960 54.103 53.050 0.155 0.000 0.901 264 N CB -0.772 37.729 38.487 0.023 0.000 1.060 264 N HN 0.836 nan 8.380 nan 0.000 0.508 265 G N 0.840 109.526 108.800 -0.190 0.000 2.631 265 G HA2 0.383 4.342 3.960 -0.001 0.000 0.271 265 G HA3 0.383 4.342 3.960 -0.001 0.000 0.271 265 G C -0.094 174.730 174.900 -0.126 0.000 1.302 265 G CA -0.689 44.216 45.100 -0.325 0.000 1.002 265 G HN 0.223 nan 8.290 nan 0.000 0.519 266 I N 1.852 122.295 120.570 -0.211 0.000 2.349 266 I HA 0.063 4.232 4.170 -0.001 0.000 0.302 266 I C -0.350 175.762 176.117 -0.009 0.000 1.180 266 I CA -0.107 61.012 61.300 -0.301 0.000 1.405 266 I CB -0.501 36.935 38.000 -0.940 0.000 1.474 266 I HN 0.128 nan 8.210 nan 0.000 0.632 267 N N 6.328 125.123 118.700 0.159 0.000 2.479 267 N HA 0.192 4.932 4.740 -0.001 0.000 0.261 267 N C -0.622 175.151 175.510 0.438 0.000 0.979 267 N CA -0.440 52.809 53.050 0.333 0.000 0.930 267 N CB 1.750 40.453 38.487 0.360 0.000 1.172 267 N HN 0.548 nan 8.380 nan 0.000 0.499 268 W N 2.316 123.741 121.300 0.209 0.000 2.049 268 W HA 0.031 4.690 4.660 -0.001 0.000 0.356 268 W C 1.301 177.884 176.519 0.105 0.000 1.323 268 W CA -0.336 57.102 57.345 0.154 0.000 1.336 268 W CB 1.069 30.604 29.460 0.123 0.000 1.176 268 W HN 0.516 nan 8.180 nan 0.000 0.623 269 K N -0.767 119.526 120.400 -0.179 0.000 2.214 269 K HA 0.006 4.325 4.320 -0.001 0.000 0.201 269 K C 1.411 177.854 176.600 -0.261 0.000 1.049 269 K CA 1.236 57.360 56.287 -0.272 0.000 0.978 269 K CB -0.166 32.176 32.500 -0.262 0.000 0.842 269 K HN 0.293 nan 8.250 nan 0.000 0.474 270 S N 0.337 115.906 115.700 -0.219 0.000 2.559 270 S HA 0.246 4.715 4.470 -0.001 0.000 0.226 270 S C 1.529 176.137 174.600 0.012 0.000 1.030 270 S CA -0.166 57.960 58.200 -0.123 0.000 0.956 270 S CB 0.370 63.478 63.200 -0.152 0.000 0.900 270 S HN 0.363 nan 8.310 nan 0.000 0.510 271 G N 2.643 111.560 108.800 0.196 0.000 2.199 271 G HA2 0.018 3.977 3.960 -0.001 0.000 0.207 271 G HA3 0.018 3.977 3.960 -0.001 0.000 0.207 271 G C 0.122 175.068 174.900 0.076 0.000 1.564 271 G CA 0.134 45.375 45.100 0.234 0.000 1.023 271 G HN 0.463 nan 8.290 nan 0.000 0.445 272 K N 0.769 121.223 120.400 0.090 0.000 2.827 272 K HA 0.482 4.801 4.320 -0.001 0.000 0.222 272 K C 0.939 177.577 176.600 0.063 0.000 1.114 272 K CA 0.499 56.798 56.287 0.021 0.000 1.206 272 K CB 0.339 32.764 32.500 -0.124 0.000 1.035 272 K HN 0.927 nan 8.250 nan 0.000 0.464 273 G N 0.996 109.769 108.800 -0.045 0.000 2.523 273 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.271 273 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.271 273 G C 0.052 174.774 174.900 -0.295 0.000 1.146 273 G CA 0.036 44.990 45.100 -0.244 0.000 0.961 273 G HN 0.286 nan 8.290 nan 0.000 0.549 274 Y N 1.159 121.522 120.300 0.105 0.000 2.563 274 Y HA 0.395 4.945 4.550 -0.001 0.000 0.250 274 Y C 2.086 178.022 175.900 0.061 0.000 1.126 274 Y CA 0.127 58.256 58.100 0.047 0.000 1.231 274 Y CB 0.556 38.937 38.460 -0.131 0.000 1.288 274 Y HN 0.359 nan 8.280 nan 0.000 0.537 275 N N -0.869 117.889 118.700 0.098 0.000 2.184 275 N HA 0.011 4.751 4.740 -0.001 0.000 0.206 275 N C -0.989 174.308 175.510 -0.356 0.000 1.151 275 N CA 0.236 53.079 53.050 -0.345 0.000 0.878 275 N CB 0.694 39.109 38.487 -0.120 0.000 1.014 275 N HN 0.148 nan 8.380 nan 0.000 0.512 276 Y N 1.493 121.776 120.300 -0.028 0.000 2.376 276 Y HA 0.303 4.852 4.550 -0.001 0.000 0.326 276 Y C -0.254 175.800 175.900 0.257 0.000 0.970 276 Y CA -1.143 57.029 58.100 0.120 0.000 1.248 276 Y CB 0.922 39.445 38.460 0.105 0.000 1.117 276 Y HN -0.222 nan 8.280 nan 0.000 0.476 277 S N 6.832 122.683 115.700 0.251 0.000 2.489 277 S HA 0.312 4.781 4.470 -0.001 0.000 0.277 277 S C -0.371 174.262 174.600 0.054 0.000 1.230 277 S CA -0.548 57.693 58.200 0.068 0.000 1.053 277 S CB -0.170 62.945 63.200 -0.141 0.000 0.955 277 S HN 0.607 nan 8.310 nan 0.000 0.488 278 Y N 3.283 123.711 120.300 0.215 0.000 2.220 278 Y HA 0.404 4.953 4.550 -0.001 0.000 0.347 278 Y C 1.467 177.185 175.900 -0.302 0.000 1.311 278 Y CA -0.434 57.719 58.100 0.088 0.000 1.593 278 Y CB 0.399 38.880 38.460 0.035 0.000 1.419 278 Y HN 0.670 nan 8.280 nan 0.000 0.614 279 K N -0.048 120.128 120.400 -0.373 0.000 2.190 279 K HA 0.283 4.602 4.320 -0.001 0.000 0.202 279 K C -0.797 175.872 176.600 0.115 0.000 1.045 279 K CA 0.614 56.453 56.287 -0.747 0.000 0.976 279 K CB 0.233 32.018 32.500 -1.191 0.000 0.849 279 K HN 0.551 nan 8.250 nan 0.000 0.468 280 V N 1.075 121.071 119.914 0.135 0.000 2.588 280 V HA 0.362 4.481 4.120 -0.001 0.000 0.304 280 V C -1.119 174.837 176.094 -0.231 0.000 1.042 280 V CA -0.790 61.528 62.300 0.030 0.000 0.877 280 V CB 1.563 33.343 31.823 -0.072 0.000 0.996 280 V HN 0.306 nan 8.190 nan 0.000 0.425 281 S N 4.356 119.934 115.700 -0.203 0.000 2.548 281 S HA 0.730 5.200 4.470 -0.001 0.000 0.276 281 S C -1.322 173.091 174.600 -0.312 0.000 1.129 281 S CA -0.612 57.299 58.200 -0.482 0.000 0.931 281 S CB 1.836 64.652 63.200 -0.640 0.000 1.068 281 S HN 0.783 nan 8.310 nan 0.000 0.480 282 E N 3.102 123.077 120.200 -0.375 0.000 2.331 282 E HA 0.456 4.805 4.350 -0.001 0.000 0.275 282 E C -1.362 174.958 176.600 -0.466 0.000 0.895 282 E CA -0.684 55.484 56.400 -0.387 0.000 0.753 282 E CB 2.337 31.833 29.700 -0.340 0.000 1.216 282 E HN 0.623 nan 8.360 nan 0.000 0.434 283 M N 3.275 122.492 119.600 -0.639 0.000 2.067 283 M HA 0.319 4.799 4.480 -0.001 0.000 0.286 283 M C -0.794 174.803 176.300 -1.170 0.000 0.922 283 M CA -0.555 54.222 55.300 -0.872 0.000 0.937 283 M CB 1.477 33.451 32.600 -1.042 0.000 1.550 283 M HN 0.402 nan 8.290 nan 0.000 0.433 284 K N 1.830 121.857 120.400 -0.622 0.000 2.409 284 K HA 0.935 5.254 4.320 -0.001 0.000 0.252 284 K C -1.001 175.643 176.600 0.073 0.000 1.036 284 K CA -0.987 55.130 56.287 -0.282 0.000 0.871 284 K CB 2.504 34.852 32.500 -0.253 0.000 1.374 284 K HN 0.439 nan 8.250 nan 0.000 0.459 285 V N -2.272 117.834 119.914 0.321 0.000 2.932 285 V HA 0.715 4.834 4.120 -0.001 0.000 0.307 285 V C -1.563 174.689 176.094 0.264 0.000 1.147 285 V CA -1.047 61.478 62.300 0.375 0.000 0.951 285 V CB 1.817 33.798 31.823 0.262 0.000 1.031 285 V HN 1.018 nan 8.190 nan 0.000 0.426 286 R N 1.950 122.485 120.500 0.059 0.000 2.564 286 R HA 0.698 5.037 4.340 -0.001 0.000 0.284 286 R C -3.280 172.920 176.300 -0.166 0.000 1.031 286 R CA -1.847 54.099 56.100 -0.256 0.000 0.904 286 R CB 1.957 31.759 30.300 -0.831 0.000 1.199 286 R HN 0.477 nan 8.270 nan 0.000 0.443 287 P HA -0.077 nan 4.420 nan 0.000 0.260 287 P C -0.209 177.028 177.300 -0.106 0.000 1.172 287 P CA 0.555 63.602 63.100 -0.089 0.000 0.760 287 P CB 0.630 32.276 31.700 -0.091 0.000 0.773 288 A N 0.000 122.786 122.820 -0.056 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 288 A CB 0.000 19.001 19.000 0.001 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486