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 1prz_1_A DATA FIRST_RESID 75 DATA SEQUENCE ARFEPQDIPL DIVYEDEDII VINKPRDLVV HPGAGNPDGT VLNALLHYYP DATA SEQUENCE PIADVPRAGI VHRLDKDTTG LXVVAKTVPA QTRLVESLQR REITREYEAV DATA SEQUENCE AIGHXTAGGT VDEPISRHPT KRTHXAVHPX GKPAVTHYRI XEHFRVHTRL DATA SEQUENCE RLRLETGRTH QIRVHXAHIT HPLVGDPVYG GRPRPPKGAS EAFISTLRKF DATA SEQUENCE DRQALHATXL RLYHPISGIE XEWHAPIPQD XVELIEVXRA DFEEHKDEVD DATA SEQUENCE WL 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 75 A HA 0.000 nan 4.320 nan 0.000 0.244 75 A C 0.000 177.531 177.584 -0.088 0.000 1.274 75 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 75 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 76 R N -0.590 119.806 120.500 -0.174 0.000 2.344 76 R HA -0.235 4.106 4.340 0.001 0.000 0.216 76 R C -0.089 176.120 176.300 -0.152 0.000 1.089 76 R CA 2.378 58.314 56.100 -0.274 0.000 0.804 76 R CB -1.287 28.652 30.300 -0.602 0.000 0.929 76 R HN 0.458 nan 8.270 nan 0.000 0.393 77 F N 1.924 121.864 119.950 -0.016 0.000 2.467 77 F HA 0.167 4.694 4.527 0.001 0.000 0.362 77 F C 0.876 176.663 175.800 -0.021 0.000 1.090 77 F CA -0.290 57.692 58.000 -0.030 0.000 1.202 77 F CB 0.250 39.213 39.000 -0.060 0.000 1.113 77 F HN 0.042 nan 8.300 nan 0.000 0.541 78 E N 4.593 124.898 120.200 0.175 0.000 2.227 78 E HA 0.345 4.695 4.350 0.001 0.000 0.268 78 E C -2.488 174.164 176.600 0.088 0.000 0.990 78 E CA -2.091 54.369 56.400 0.100 0.000 0.856 78 E CB 1.249 30.991 29.700 0.070 0.000 1.159 78 E HN 0.211 nan 8.360 nan 0.000 0.401 79 P HA 0.138 nan 4.420 nan 0.000 0.275 79 P C -0.932 176.438 177.300 0.117 0.000 1.227 79 P CA -0.101 63.070 63.100 0.119 0.000 0.781 79 P CB 0.912 32.687 31.700 0.125 0.000 0.906 80 Q N 0.718 120.571 119.800 0.088 0.000 2.331 80 Q HA 0.199 4.539 4.340 0.001 0.000 0.272 80 Q C -0.734 175.127 176.000 -0.233 0.000 1.062 80 Q CA -0.696 55.094 55.803 -0.022 0.000 0.806 80 Q CB 1.904 30.622 28.738 -0.033 0.000 1.312 80 Q HN 0.354 nan 8.270 nan 0.000 0.431 81 D N 3.062 123.205 120.400 -0.428 0.000 2.541 81 D HA 0.119 4.760 4.640 0.001 0.000 0.231 81 D C -0.960 175.132 176.300 -0.346 0.000 1.163 81 D CA 0.304 53.846 54.000 -0.762 0.000 1.077 81 D CB -0.340 40.178 40.800 -0.470 0.000 1.110 81 D HN 0.379 nan 8.370 nan 0.000 0.499 82 I N 3.799 124.215 120.570 -0.257 0.000 2.354 82 I HA 0.260 4.430 4.170 0.001 0.000 0.286 82 I C -1.957 174.101 176.117 -0.099 0.000 1.007 82 I CA -2.146 59.076 61.300 -0.131 0.000 1.167 82 I CB 1.721 39.667 38.000 -0.091 0.000 1.320 82 I HN 0.047 nan 8.210 nan 0.000 0.458 83 P HA 0.216 nan 4.420 nan 0.000 0.266 83 P C -0.962 176.291 177.300 -0.079 0.000 1.195 83 P CA 0.059 63.119 63.100 -0.067 0.000 0.768 83 P CB 0.571 32.239 31.700 -0.053 0.000 0.838 84 L N 1.811 122.966 121.223 -0.112 0.000 2.354 84 L HA 0.423 4.764 4.340 0.001 0.000 0.269 84 L C 0.086 176.874 176.870 -0.138 0.000 1.005 84 L CA -0.829 53.933 54.840 -0.129 0.000 0.819 84 L CB 1.894 43.850 42.059 -0.173 0.000 1.311 84 L HN 0.230 nan 8.230 nan 0.000 0.423 85 D N 2.983 123.319 120.400 -0.107 0.000 2.479 85 D HA 0.297 4.938 4.640 0.001 0.000 0.218 85 D C -0.353 175.880 176.300 -0.113 0.000 1.131 85 D CA -0.166 53.780 54.000 -0.089 0.000 0.916 85 D CB 0.367 41.138 40.800 -0.049 0.000 1.022 85 D HN 0.254 nan 8.370 nan 0.000 0.515 86 I N 4.306 124.785 120.570 -0.150 0.000 2.363 86 I HA -0.002 4.169 4.170 0.001 0.000 0.292 86 I C 1.509 177.562 176.117 -0.106 0.000 1.075 86 I CA -0.476 60.722 61.300 -0.169 0.000 1.333 86 I CB 1.547 39.401 38.000 -0.244 0.000 1.415 86 I HN 0.204 nan 8.210 nan 0.000 0.502 87 V N 7.072 126.927 119.914 -0.098 0.000 2.535 87 V HA -0.090 4.031 4.120 0.001 0.000 0.246 87 V C -0.022 176.087 176.094 0.024 0.000 1.045 87 V CA 0.960 63.240 62.300 -0.034 0.000 1.058 87 V CB -0.409 31.380 31.823 -0.056 0.000 0.689 87 V HN 0.703 nan 8.190 nan 0.000 0.461 88 Y N -0.300 119.856 120.300 -0.239 0.000 2.521 88 Y HA 0.612 5.162 4.550 0.001 0.000 0.332 88 Y C -0.950 174.843 175.900 -0.179 0.000 1.121 88 Y CA -1.070 56.919 58.100 -0.184 0.000 1.037 88 Y CB 1.557 39.824 38.460 -0.320 0.000 1.330 88 Y HN 0.122 nan 8.280 nan 0.000 0.452 89 E N 4.235 123.904 120.200 -0.885 0.000 2.335 89 E HA 0.412 4.763 4.350 0.001 0.000 0.280 89 E C -1.971 174.223 176.600 -0.676 0.000 0.918 89 E CA -0.627 55.420 56.400 -0.588 0.000 0.765 89 E CB 1.883 31.419 29.700 -0.274 0.000 1.218 89 E HN 0.758 nan 8.360 nan 0.000 0.425 90 D N 1.390 121.590 120.400 -0.333 0.000 2.904 90 D HA 0.079 4.720 4.640 0.001 0.000 0.290 90 D C 0.780 177.048 176.300 -0.052 0.000 1.180 90 D CA -0.556 53.356 54.000 -0.146 0.000 1.065 90 D CB 0.102 40.940 40.800 0.063 0.000 1.386 90 D HN 0.474 nan 8.370 nan 0.000 0.599 91 E N -0.777 119.431 120.200 0.014 0.000 2.153 91 E HA -0.191 4.159 4.350 0.001 0.000 0.194 91 E C 0.402 177.028 176.600 0.043 0.000 0.988 91 E CA 1.645 58.053 56.400 0.013 0.000 0.811 91 E CB 0.031 29.759 29.700 0.048 0.000 0.746 91 E HN 0.392 nan 8.360 nan 0.000 0.466 92 D N 0.066 120.543 120.400 0.128 0.000 2.380 92 D HA 0.137 4.777 4.640 0.001 0.000 0.212 92 D C 1.062 177.403 176.300 0.068 0.000 1.021 92 D CA 0.488 54.562 54.000 0.124 0.000 0.884 92 D CB 0.696 41.621 40.800 0.208 0.000 1.001 92 D HN 0.344 nan 8.370 nan 0.000 0.506 93 I N -2.280 118.343 120.570 0.087 0.000 3.074 93 I HA 0.531 4.702 4.170 0.001 0.000 0.310 93 I C -1.296 174.823 176.117 0.004 0.000 1.153 93 I CA -1.168 60.157 61.300 0.041 0.000 0.993 93 I CB 2.747 40.768 38.000 0.034 0.000 1.237 93 I HN -0.366 nan 8.210 nan 0.000 0.443 94 I N 3.276 123.821 120.570 -0.040 0.000 2.582 94 I HA 0.525 4.696 4.170 0.001 0.000 0.292 94 I C -0.984 175.039 176.117 -0.156 0.000 1.066 94 I CA -1.042 60.201 61.300 -0.094 0.000 1.053 94 I CB 2.324 40.282 38.000 -0.071 0.000 1.241 94 I HN 0.297 nan 8.210 nan 0.000 0.421 95 V N 6.493 126.259 119.914 -0.246 0.000 2.448 95 V HA 0.550 4.671 4.120 0.001 0.000 0.295 95 V C -0.113 175.830 176.094 -0.251 0.000 1.025 95 V CA -0.536 61.545 62.300 -0.365 0.000 0.859 95 V CB 1.890 33.203 31.823 -0.849 0.000 0.988 95 V HN 0.585 nan 8.190 nan 0.000 0.431 96 I N 1.213 121.673 120.570 -0.184 0.000 2.957 96 I HA 0.719 4.890 4.170 0.001 0.000 0.310 96 I C -0.646 175.412 176.117 -0.098 0.000 1.063 96 I CA -0.836 60.382 61.300 -0.137 0.000 1.033 96 I CB 2.431 40.356 38.000 -0.125 0.000 1.230 96 I HN 0.493 nan 8.210 nan 0.000 0.447 97 N N 3.349 122.012 118.700 -0.063 0.000 2.558 97 N HA 0.254 4.994 4.740 0.001 0.000 0.242 97 N C -1.197 174.306 175.510 -0.012 0.000 0.979 97 N CA -0.446 52.594 53.050 -0.016 0.000 0.931 97 N CB 1.079 39.581 38.487 0.024 0.000 1.122 97 N HN 0.715 nan 8.380 nan 0.000 0.508 98 K N 4.471 124.862 120.400 -0.015 0.000 2.276 98 K HA 0.346 4.667 4.320 0.001 0.000 0.283 98 K C -2.249 174.363 176.600 0.019 0.000 1.044 98 K CA -1.398 54.881 56.287 -0.013 0.000 0.944 98 K CB 0.865 33.349 32.500 -0.027 0.000 1.012 98 K HN 0.408 nan 8.250 nan 0.000 0.472 99 P HA 0.123 nan 4.420 nan 0.000 0.282 99 P C -0.990 176.316 177.300 0.009 0.000 1.287 99 P CA -0.474 62.633 63.100 0.012 0.000 0.792 99 P CB 0.718 32.412 31.700 -0.009 0.000 1.163 100 R N -0.585 119.916 120.500 0.001 0.000 2.738 100 R HA 0.167 4.507 4.340 0.001 0.000 0.275 100 R C -0.040 176.246 176.300 -0.023 0.000 1.121 100 R CA -0.228 55.866 56.100 -0.010 0.000 1.207 100 R CB -0.736 29.542 30.300 -0.036 0.000 1.141 100 R HN 0.380 nan 8.270 nan 0.000 0.571 101 D N -1.154 119.230 120.400 -0.027 0.000 2.772 101 D HA -0.167 4.474 4.640 0.001 0.000 0.233 101 D C -1.593 174.691 176.300 -0.027 0.000 1.143 101 D CA 1.168 55.150 54.000 -0.030 0.000 0.700 101 D CB -0.507 40.271 40.800 -0.037 0.000 1.076 101 D HN 0.374 nan 8.370 nan 0.000 0.430 102 L N 0.016 121.225 121.223 -0.023 0.000 2.504 102 L HA 0.482 4.822 4.340 0.001 0.000 0.265 102 L C -0.943 175.912 176.870 -0.025 0.000 0.975 102 L CA -0.830 53.993 54.840 -0.029 0.000 0.864 102 L CB 1.830 43.869 42.059 -0.033 0.000 1.212 102 L HN -0.128 nan 8.230 nan 0.000 0.416 103 V N 5.775 125.672 119.914 -0.028 0.000 2.686 103 V HA 0.144 4.264 4.120 0.001 0.000 0.295 103 V C 1.269 177.340 176.094 -0.039 0.000 1.055 103 V CA -0.073 62.214 62.300 -0.022 0.000 1.050 103 V CB 1.392 33.203 31.823 -0.020 0.000 0.984 103 V HN 0.708 nan 8.190 nan 0.000 0.482 104 V N 2.794 122.693 119.914 -0.024 0.000 2.302 104 V HA -0.047 4.074 4.120 0.001 0.000 0.243 104 V C 0.843 176.912 176.094 -0.042 0.000 1.036 104 V CA 1.476 63.755 62.300 -0.035 0.000 1.020 104 V CB -0.363 31.445 31.823 -0.025 0.000 0.657 104 V HN 0.902 nan 8.190 nan 0.000 0.453 105 H N -0.327 118.674 119.070 -0.115 0.000 2.572 105 H HA 0.383 4.939 4.556 0.001 0.000 0.359 105 H C -2.751 172.459 175.328 -0.197 0.000 1.134 105 H CA -2.385 53.558 56.048 -0.176 0.000 1.187 105 H CB 2.292 31.976 29.762 -0.130 0.000 1.597 105 H HN 0.086 nan 8.280 nan 0.000 0.524 106 P HA 0.264 nan 4.420 nan 0.000 0.268 106 P C -0.344 177.016 177.300 0.100 0.000 1.208 106 P CA 0.382 63.346 63.100 -0.228 0.000 0.777 106 P CB 0.742 32.068 31.700 -0.624 0.000 0.875 107 G N -0.142 108.704 108.800 0.078 0.000 2.430 107 G HA2 0.489 4.449 3.960 0.001 0.000 0.300 107 G HA3 0.489 4.449 3.960 0.001 0.000 0.300 107 G C -1.430 173.511 174.900 0.069 0.000 1.330 107 G CA -0.266 44.894 45.100 0.098 0.000 0.813 107 G HN 0.454 nan 8.290 nan 0.000 0.487 108 A N -0.595 122.259 122.820 0.058 0.000 2.540 108 A HA 0.512 4.833 4.320 0.001 0.000 0.264 108 A C 1.713 179.317 177.584 0.032 0.000 1.080 108 A CA 1.861 53.923 52.037 0.043 0.000 0.776 108 A CB -0.846 18.175 19.000 0.034 0.000 1.011 108 A HN 2.836 nan 8.150 nan 0.000 0.514 109 G N 2.185 111.003 108.800 0.029 0.000 2.217 109 G HA2 -0.218 3.742 3.960 0.001 0.000 0.246 109 G HA3 -0.218 3.742 3.960 0.001 0.000 0.246 109 G C 0.057 174.967 174.900 0.016 0.000 0.990 109 G CA 0.255 45.367 45.100 0.020 0.000 0.627 109 G HN 0.875 nan 8.290 nan 0.000 0.522 110 N N 0.626 119.338 118.700 0.021 0.000 2.752 110 N HA 0.286 5.026 4.740 0.001 0.000 0.260 110 N C -1.929 173.589 175.510 0.012 0.000 1.562 110 N CA -0.544 52.511 53.050 0.007 0.000 0.788 110 N CB 2.157 40.643 38.487 -0.001 0.000 1.192 110 N HN 0.226 nan 8.380 nan 0.000 0.503 111 P HA -0.070 nan 4.420 nan 0.000 0.222 111 P C -0.137 177.187 177.300 0.040 0.000 1.153 111 P CA 1.337 64.475 63.100 0.063 0.000 0.798 111 P CB 0.644 32.383 31.700 0.066 0.000 0.796 112 D N -3.506 116.893 120.400 -0.002 0.000 2.921 112 D HA 0.340 4.980 4.640 0.001 0.000 0.329 112 D C 0.389 176.661 176.300 -0.048 0.000 1.293 112 D CA -0.205 53.779 54.000 -0.027 0.000 0.964 112 D CB -0.238 40.569 40.800 0.013 0.000 1.435 112 D HN 0.019 nan 8.370 nan 0.000 0.548 113 G N -0.545 108.225 108.800 -0.050 0.000 2.176 113 G HA2 -0.077 3.884 3.960 0.001 0.000 0.252 113 G HA3 -0.077 3.884 3.960 0.001 0.000 0.252 113 G C 0.340 175.199 174.900 -0.068 0.000 1.024 113 G CA 0.991 46.060 45.100 -0.052 0.000 0.755 113 G HN 1.181 nan 8.290 nan 0.000 0.507 114 T N -4.210 110.285 114.554 -0.098 0.000 2.937 114 T HA 0.656 5.006 4.350 0.001 0.000 0.283 114 T C 1.467 176.103 174.700 -0.106 0.000 1.012 114 T CA 0.117 62.149 62.100 -0.113 0.000 0.997 114 T CB 1.912 70.673 68.868 -0.179 0.000 1.136 114 T HN 0.496 nan 8.240 nan 0.000 0.551 115 V N 1.033 120.889 119.914 -0.097 0.000 2.392 115 V HA -0.103 4.018 4.120 0.001 0.000 0.249 115 V C 2.581 178.625 176.094 -0.083 0.000 1.059 115 V CA 1.948 64.201 62.300 -0.079 0.000 1.051 115 V CB -1.123 30.655 31.823 -0.074 0.000 0.658 115 V HN 0.817 nan 8.190 nan 0.000 0.455 116 L N 0.353 121.486 121.223 -0.149 0.000 2.012 116 L HA -0.262 4.078 4.340 0.001 0.000 0.210 116 L C 2.235 179.041 176.870 -0.107 0.000 1.073 116 L CA 2.366 57.102 54.840 -0.174 0.000 0.748 116 L CB -0.469 41.341 42.059 -0.415 0.000 0.891 116 L HN 0.416 nan 8.230 nan 0.000 0.431 117 N N -0.124 118.503 118.700 -0.122 0.000 2.166 117 N HA -0.158 4.582 4.740 0.001 0.000 0.186 117 N C 1.846 177.369 175.510 0.021 0.000 1.019 117 N CA 1.351 54.376 53.050 -0.041 0.000 0.856 117 N CB -0.340 38.116 38.487 -0.052 0.000 0.993 117 N HN 0.491 nan 8.380 nan 0.000 0.426 118 A N 0.823 123.644 122.820 0.003 0.000 1.933 118 A HA -0.054 4.267 4.320 0.001 0.000 0.218 118 A C 2.111 179.780 177.584 0.142 0.000 1.175 118 A CA 0.970 53.034 52.037 0.045 0.000 0.628 118 A CB -0.679 18.316 19.000 -0.007 0.000 0.814 118 A HN 0.190 nan 8.150 nan 0.000 0.444 119 L N -0.619 120.668 121.223 0.107 0.000 2.056 119 L HA -0.158 4.183 4.340 0.001 0.000 0.207 119 L C 2.523 179.505 176.870 0.186 0.000 1.078 119 L CA 0.958 55.903 54.840 0.174 0.000 0.749 119 L CB -0.538 41.590 42.059 0.115 0.000 0.901 119 L HN 0.368 nan 8.230 nan 0.000 0.433 120 L N -0.927 120.368 121.223 0.119 0.000 2.079 120 L HA -0.274 4.066 4.340 0.001 0.000 0.210 120 L C 2.770 179.698 176.870 0.097 0.000 1.081 120 L CA 1.257 56.147 54.840 0.084 0.000 0.752 120 L CB -0.860 41.241 42.059 0.071 0.000 0.896 120 L HN 0.440 nan 8.230 nan 0.000 0.433 121 H N -0.706 118.402 119.070 0.063 0.000 2.333 121 H HA -0.236 4.321 4.556 0.001 0.000 0.302 121 H C 2.221 177.611 175.328 0.103 0.000 1.075 121 H CA 1.969 58.056 56.048 0.066 0.000 1.348 121 H CB -0.071 29.732 29.762 0.067 0.000 1.393 121 H HN 0.324 nan 8.280 nan 0.000 0.509 122 Y N 0.308 120.702 120.300 0.157 0.000 2.242 122 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 122 Y C 0.069 176.046 175.900 0.128 0.000 1.137 122 Y CA 1.272 59.447 58.100 0.125 0.000 1.181 122 Y CB -0.077 38.467 38.460 0.140 0.000 0.989 122 Y HN 0.202 nan 8.280 nan 0.000 0.527 123 Y N 1.190 121.369 120.300 -0.202 0.000 2.544 123 Y HA 0.392 4.942 4.550 0.001 0.000 0.347 123 Y C -2.344 173.489 175.900 -0.113 0.000 1.089 123 Y CA -3.784 54.154 58.100 -0.270 0.000 1.230 123 Y CB 0.820 39.160 38.460 -0.200 0.000 1.101 123 Y HN -0.090 nan 8.280 nan 0.000 0.641 124 P HA -0.142 nan 4.420 nan 0.000 0.217 124 P C -1.479 175.599 177.300 -0.370 0.000 1.151 124 P CA 1.724 64.671 63.100 -0.255 0.000 0.849 124 P CB -0.391 31.188 31.700 -0.202 0.000 0.787 125 P HA -0.086 nan 4.420 nan 0.000 0.226 125 P C 1.367 178.403 177.300 -0.439 0.000 1.146 125 P CA 0.911 63.651 63.100 -0.599 0.000 0.773 125 P CB -0.508 30.691 31.700 -0.835 0.000 0.772 126 I N -1.055 119.273 120.570 -0.404 0.000 3.001 126 I HA -0.150 4.020 4.170 0.001 0.000 0.268 126 I C 1.829 177.935 176.117 -0.019 0.000 1.267 126 I CA 0.414 61.683 61.300 -0.051 0.000 1.472 126 I CB -0.073 38.015 38.000 0.147 0.000 1.089 126 I HN -0.079 nan 8.210 nan 0.000 0.468 127 A N -0.102 122.684 122.820 -0.058 0.000 2.070 127 A HA -0.218 4.103 4.320 0.001 0.000 0.220 127 A C 1.632 179.212 177.584 -0.006 0.000 1.159 127 A CA 1.715 53.744 52.037 -0.014 0.000 0.656 127 A CB -0.418 18.565 19.000 -0.030 0.000 0.800 127 A HN 0.396 nan 8.150 nan 0.000 0.453 128 D N -0.692 119.692 120.400 -0.026 0.000 2.336 128 D HA 0.173 4.814 4.640 0.001 0.000 0.229 128 D C -0.079 176.232 176.300 0.019 0.000 1.061 128 D CA 0.331 54.326 54.000 -0.007 0.000 0.875 128 D CB 0.259 41.046 40.800 -0.022 0.000 0.904 128 D HN 0.178 nan 8.370 nan 0.000 0.525 129 V N 1.532 121.467 119.914 0.034 0.000 2.513 129 V HA 0.291 4.411 4.120 0.001 0.000 0.299 129 V C -2.207 173.925 176.094 0.064 0.000 1.035 129 V CA -2.095 60.238 62.300 0.055 0.000 0.889 129 V CB 1.931 33.799 31.823 0.075 0.000 0.988 129 V HN -0.165 nan 8.190 nan 0.000 0.440 130 P HA 0.115 nan 4.420 nan 0.000 0.264 130 P C 0.368 177.726 177.300 0.097 0.000 1.193 130 P CA 0.102 63.248 63.100 0.076 0.000 0.763 130 P CB 0.120 31.859 31.700 0.064 0.000 0.810 131 R N 3.835 124.415 120.500 0.132 0.000 3.516 131 R HA -0.265 4.076 4.340 0.001 0.000 0.271 131 R C 0.342 176.715 176.300 0.122 0.000 1.098 131 R CA 0.488 56.693 56.100 0.175 0.000 0.732 131 R CB -2.029 28.377 30.300 0.177 0.000 1.152 131 R HN 0.685 nan 8.270 nan 0.000 0.455 132 A N -2.001 120.879 122.820 0.099 0.000 2.799 132 A HA -0.198 4.123 4.320 0.001 0.000 0.287 132 A C 1.433 179.067 177.584 0.083 0.000 1.484 132 A CA 1.920 54.004 52.037 0.078 0.000 0.813 132 A CB -2.053 16.976 19.000 0.048 0.000 1.009 132 A HN 2.015 nan 8.150 nan 0.000 0.545 133 G N -2.343 106.508 108.800 0.085 0.000 2.184 133 G HA2 -0.277 3.684 3.960 0.001 0.000 0.264 133 G HA3 -0.277 3.684 3.960 0.001 0.000 0.264 133 G C 0.214 175.154 174.900 0.066 0.000 0.975 133 G CA 0.411 45.559 45.100 0.080 0.000 0.642 133 G HN 1.513 nan 8.290 nan 0.000 0.536 134 I N 1.533 122.141 120.570 0.062 0.000 2.505 134 I HA 0.236 4.406 4.170 0.001 0.000 0.287 134 I C 1.786 177.938 176.117 0.058 0.000 1.104 134 I CA 0.470 61.795 61.300 0.041 0.000 1.387 134 I CB 1.125 39.155 38.000 0.050 0.000 1.404 134 I HN 0.175 nan 8.210 nan 0.000 0.528 135 V N 3.361 123.319 119.914 0.073 0.000 3.645 135 V HA 0.258 4.379 4.120 0.001 0.000 0.275 135 V C 0.288 176.488 176.094 0.177 0.000 1.356 135 V CA 0.306 62.676 62.300 0.117 0.000 1.051 135 V CB -0.472 31.429 31.823 0.130 0.000 0.828 135 V HN 0.843 nan 8.190 nan 0.000 0.441 136 H N 0.630 119.715 119.070 0.024 0.000 3.017 136 H HA 0.739 5.296 4.556 0.001 0.000 0.346 136 H C -1.068 174.278 175.328 0.030 0.000 1.286 136 H CA -0.580 55.484 56.048 0.027 0.000 1.120 136 H CB 1.930 31.711 29.762 0.030 0.000 1.860 136 H HN 0.473 nan 8.280 nan 0.000 0.542 137 R N 1.355 121.838 120.500 -0.028 0.000 2.855 137 R HA 0.779 5.120 4.340 0.001 0.000 0.266 137 R C -1.427 174.885 176.300 0.019 0.000 1.034 137 R CA -1.106 54.946 56.100 -0.080 0.000 0.944 137 R CB 1.935 32.228 30.300 -0.012 0.000 1.219 137 R HN 0.439 nan 8.270 nan 0.000 0.474 138 L N 0.674 121.904 121.223 0.012 0.000 2.371 138 L HA 0.418 4.758 4.340 0.001 0.000 0.262 138 L C -0.751 176.160 176.870 0.068 0.000 1.006 138 L CA -1.409 53.479 54.840 0.080 0.000 0.818 138 L CB 2.325 44.424 42.059 0.066 0.000 1.354 138 L HN 0.632 nan 8.230 nan 0.000 0.415 139 D N 1.081 121.537 120.400 0.094 0.000 2.382 139 D HA -0.011 4.629 4.640 0.001 0.000 0.240 139 D C 0.825 177.155 176.300 0.050 0.000 1.146 139 D CA 0.005 54.053 54.000 0.081 0.000 0.897 139 D CB 1.277 42.123 40.800 0.077 0.000 1.197 139 D HN 0.468 nan 8.370 nan 0.000 0.432 140 K N 0.641 121.063 120.400 0.036 0.000 2.077 140 K HA -0.220 4.100 4.320 0.001 0.000 0.213 140 K C 0.189 176.795 176.600 0.009 0.000 1.051 140 K CA 1.587 57.883 56.287 0.015 0.000 0.929 140 K CB 0.157 32.662 32.500 0.008 0.000 0.715 140 K HN 0.296 nan 8.250 nan 0.000 0.451 141 D N 0.253 120.659 120.400 0.010 0.000 2.463 141 D HA 0.082 4.723 4.640 0.001 0.000 0.224 141 D C -0.660 175.664 176.300 0.041 0.000 1.174 141 D CA 0.201 54.204 54.000 0.005 0.000 0.829 141 D CB 0.899 41.685 40.800 -0.023 0.000 0.993 141 D HN 0.082 nan 8.370 nan 0.000 0.497 142 T N 0.506 115.101 114.554 0.069 0.000 2.829 142 T HA 0.407 4.757 4.350 0.001 0.000 0.282 142 T C 0.556 175.331 174.700 0.125 0.000 0.990 142 T CA -0.525 61.649 62.100 0.123 0.000 1.028 142 T CB 1.732 70.691 68.868 0.152 0.000 0.951 142 T HN 0.058 nan 8.240 nan 0.000 0.460 143 T N 0.074 114.739 114.554 0.185 0.000 2.944 143 T HA 0.875 5.225 4.350 0.001 0.000 0.284 143 T C 0.459 175.250 174.700 0.152 0.000 1.010 143 T CA -0.170 62.054 62.100 0.206 0.000 1.025 143 T CB 1.520 70.569 68.868 0.302 0.000 1.079 143 T HN 1.109 nan 8.240 nan 0.000 0.516 144 G N 0.216 109.065 108.800 0.081 0.000 2.343 144 G HA2 0.130 4.091 3.960 0.001 0.000 0.562 144 G HA3 0.130 4.091 3.960 0.001 0.000 0.562 144 G C -0.845 173.983 174.900 -0.120 0.000 1.269 144 G CA -0.685 44.323 45.100 -0.154 0.000 1.011 144 G HN 0.897 nan 8.290 nan 0.000 0.498 148 V N 5.342 125.255 119.914 -0.003 0.000 2.656 148 V HA 0.912 5.033 4.120 0.001 0.000 0.307 148 V C 0.479 176.589 176.094 0.027 0.000 1.051 148 V CA -0.052 62.257 62.300 0.014 0.000 0.893 148 V CB 1.893 33.714 31.823 -0.004 0.000 0.999 148 V HN 1.369 nan 8.190 nan 0.000 0.426 149 A N 3.297 126.146 122.820 0.050 0.000 2.327 149 A HA 0.568 4.888 4.320 0.001 0.000 0.283 149 A C 0.671 178.307 177.584 0.086 0.000 1.127 149 A CA -0.302 51.768 52.037 0.055 0.000 0.810 149 A CB 0.509 19.544 19.000 0.058 0.000 1.066 149 A HN 0.927 nan 8.150 nan 0.000 0.492 150 K N 0.073 120.529 120.400 0.093 0.000 2.354 150 K HA 0.091 4.412 4.320 0.001 0.000 0.194 150 K C 0.383 177.108 176.600 0.209 0.000 1.038 150 K CA 1.077 57.465 56.287 0.169 0.000 1.052 150 K CB 0.414 32.943 32.500 0.048 0.000 0.861 150 K HN 0.886 nan 8.250 nan 0.000 0.535 151 T N -3.521 111.111 114.554 0.130 0.000 2.901 151 T HA 0.184 4.534 4.350 0.001 0.000 0.293 151 T C 0.867 175.616 174.700 0.081 0.000 1.084 151 T CA -0.876 61.290 62.100 0.110 0.000 1.008 151 T CB 1.662 70.590 68.868 0.100 0.000 1.170 151 T HN -0.180 nan 8.240 nan 0.000 0.509 152 V N 1.151 121.105 119.914 0.067 0.000 2.307 152 V HA 0.076 4.197 4.120 0.001 0.000 0.245 152 V C -0.944 175.182 176.094 0.052 0.000 1.045 152 V CA 1.349 63.682 62.300 0.055 0.000 1.024 152 V CB -1.397 30.452 31.823 0.044 0.000 0.651 152 V HN 0.818 nan 8.190 nan 0.000 0.449 153 P HA -0.101 nan 4.420 nan 0.000 0.215 153 P C 1.810 179.141 177.300 0.052 0.000 1.153 153 P CA 2.289 65.420 63.100 0.052 0.000 0.853 153 P CB -0.353 31.381 31.700 0.057 0.000 0.788 154 A N 0.384 123.237 122.820 0.056 0.000 1.933 154 A HA -0.249 4.071 4.320 0.001 0.000 0.218 154 A C 2.322 179.929 177.584 0.037 0.000 1.175 154 A CA 2.145 54.206 52.037 0.041 0.000 0.628 154 A CB -1.359 17.664 19.000 0.038 0.000 0.814 154 A HN 0.283 nan 8.150 nan 0.000 0.444 155 Q N -0.551 119.279 119.800 0.049 0.000 2.172 155 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 155 Q C 1.546 177.574 176.000 0.046 0.000 0.964 155 Q CA 2.388 58.221 55.803 0.050 0.000 0.855 155 Q CB -1.459 27.314 28.738 0.059 0.000 0.918 155 Q HN 0.395 nan 8.270 nan 0.000 0.444 156 T N 0.810 115.390 114.554 0.043 0.000 2.777 156 T HA -0.015 4.335 4.350 0.001 0.000 0.266 156 T C 1.673 176.396 174.700 0.038 0.000 1.040 156 T CA 1.201 63.324 62.100 0.039 0.000 1.141 156 T CB -0.058 68.832 68.868 0.036 0.000 0.868 156 T HN 0.255 nan 8.240 nan 0.000 0.444 157 R N 0.969 121.492 120.500 0.038 0.000 2.066 157 R HA 0.108 4.448 4.340 0.001 0.000 0.232 157 R C 2.506 178.829 176.300 0.039 0.000 1.131 157 R CA 0.873 56.997 56.100 0.039 0.000 0.955 157 R CB -1.118 29.208 30.300 0.042 0.000 0.851 157 R HN 0.395 nan 8.270 nan 0.000 0.432 158 L N 0.458 121.702 121.223 0.035 0.000 2.046 158 L HA -0.160 4.181 4.340 0.001 0.000 0.208 158 L C 2.523 179.417 176.870 0.041 0.000 1.077 158 L CA 1.016 55.878 54.840 0.037 0.000 0.747 158 L CB -0.512 41.571 42.059 0.039 0.000 0.896 158 L HN -0.046 nan 8.230 nan 0.000 0.432 159 V N -0.026 119.914 119.914 0.044 0.000 2.343 159 V HA -0.314 3.806 4.120 0.001 0.000 0.247 159 V C 2.486 178.601 176.094 0.036 0.000 1.051 159 V CA 2.085 64.411 62.300 0.043 0.000 1.036 159 V CB -0.481 31.367 31.823 0.041 0.000 0.654 159 V HN 0.540 nan 8.190 nan 0.000 0.451 160 E N -0.006 120.215 120.200 0.035 0.000 2.072 160 E HA -0.200 4.150 4.350 0.001 0.000 0.191 160 E C 2.334 178.955 176.600 0.035 0.000 0.985 160 E CA 1.513 57.932 56.400 0.032 0.000 0.801 160 E CB -0.109 29.610 29.700 0.031 0.000 0.750 160 E HN 0.565 nan 8.360 nan 0.000 0.452 161 S N 0.635 116.360 115.700 0.041 0.000 2.383 161 S HA -0.131 4.339 4.470 0.001 0.000 0.229 161 S C 1.917 176.538 174.600 0.035 0.000 1.030 161 S CA 0.950 59.180 58.200 0.049 0.000 1.002 161 S CB -0.175 63.061 63.200 0.059 0.000 0.829 161 S HN 0.277 nan 8.310 nan 0.000 0.467 162 L N 1.105 122.342 121.223 0.024 0.000 2.056 162 L HA -0.122 4.219 4.340 0.001 0.000 0.207 162 L C 2.656 179.540 176.870 0.022 0.000 1.078 162 L CA 1.094 55.943 54.840 0.015 0.000 0.749 162 L CB -0.470 41.599 42.059 0.017 0.000 0.901 162 L HN 0.341 nan 8.230 nan 0.000 0.433 163 Q N -0.175 119.640 119.800 0.026 0.000 2.170 163 Q HA -0.169 4.171 4.340 0.001 0.000 0.203 163 Q C 1.793 177.808 176.000 0.025 0.000 0.976 163 Q CA 1.137 56.955 55.803 0.024 0.000 0.858 163 Q CB -0.030 28.722 28.738 0.023 0.000 0.907 163 Q HN 0.455 nan 8.270 nan 0.000 0.433 164 R N 0.326 120.843 120.500 0.029 0.000 2.334 164 R HA 0.153 4.493 4.340 0.001 0.000 0.220 164 R C -0.221 176.101 176.300 0.036 0.000 0.917 164 R CA -0.120 55.999 56.100 0.032 0.000 1.073 164 R CB 0.255 30.575 30.300 0.034 0.000 1.056 164 R HN 0.124 nan 8.270 nan 0.000 0.506 165 R N 0.653 121.173 120.500 0.033 0.000 3.322 165 R HA -0.210 4.131 4.340 0.001 0.000 0.253 165 R C -0.498 175.826 176.300 0.041 0.000 0.987 165 R CA 0.874 56.994 56.100 0.034 0.000 0.666 165 R CB -1.685 28.640 30.300 0.040 0.000 1.072 165 R HN 0.493 nan 8.270 nan 0.000 0.447 166 E N 0.181 120.408 120.200 0.046 0.000 2.501 166 E HA 0.191 4.541 4.350 0.001 0.000 0.200 166 E C 0.194 176.813 176.600 0.031 0.000 1.016 166 E CA 0.021 56.464 56.400 0.071 0.000 0.921 166 E CB 0.498 30.274 29.700 0.126 0.000 1.034 166 E HN 0.371 nan 8.360 nan 0.000 0.468 167 I N 1.765 122.331 120.570 -0.006 0.000 2.339 167 I HA 0.150 4.320 4.170 0.001 0.000 0.290 167 I C -0.047 176.034 176.117 -0.060 0.000 0.994 167 I CA -0.477 60.791 61.300 -0.054 0.000 1.191 167 I CB 1.774 39.726 38.000 -0.080 0.000 1.343 167 I HN -0.154 nan 8.210 nan 0.000 0.458 168 T N 6.980 121.484 114.554 -0.084 0.000 2.761 168 T HA 0.337 4.687 4.350 0.001 0.000 0.296 168 T C 0.111 174.768 174.700 -0.071 0.000 0.934 168 T CA -0.337 61.724 62.100 -0.064 0.000 1.091 168 T CB 0.192 69.006 68.868 -0.089 0.000 0.896 168 T HN 0.443 nan 8.240 nan 0.000 0.515 169 R N 2.744 123.228 120.500 -0.026 0.000 2.371 169 R HA 0.316 4.656 4.340 0.001 0.000 0.312 169 R C -0.279 176.037 176.300 0.026 0.000 0.980 169 R CA -0.518 55.556 56.100 -0.043 0.000 0.867 169 R CB 1.614 31.922 30.300 0.013 0.000 1.163 169 R HN 0.638 nan 8.270 nan 0.000 0.492 170 E N 2.745 122.898 120.200 -0.078 0.000 2.204 170 E HA 0.302 4.653 4.350 0.001 0.000 0.276 170 E C -1.217 175.322 176.600 -0.102 0.000 0.974 170 E CA -0.554 55.855 56.400 0.015 0.000 0.815 170 E CB 1.016 30.713 29.700 -0.004 0.000 1.119 170 E HN 0.387 nan 8.360 nan 0.000 0.393 171 Y N 1.095 121.409 120.300 0.024 0.000 2.536 171 Y HA 0.292 4.842 4.550 0.001 0.000 0.347 171 Y C -0.327 175.612 175.900 0.066 0.000 1.000 171 Y CA -0.932 57.187 58.100 0.032 0.000 1.051 171 Y CB 2.196 40.679 38.460 0.039 0.000 1.259 171 Y HN 0.539 nan 8.280 nan 0.000 0.468 172 E N 1.482 121.844 120.200 0.270 0.000 2.195 172 E HA 0.842 5.193 4.350 0.001 0.000 0.271 172 E C -1.549 175.179 176.600 0.214 0.000 0.923 172 E CA -0.678 55.848 56.400 0.209 0.000 0.790 172 E CB 1.375 31.194 29.700 0.198 0.000 1.155 172 E HN 0.716 nan 8.360 nan 0.000 0.402 173 A N 2.716 125.621 122.820 0.142 0.000 2.594 173 A HA 0.643 4.963 4.320 0.001 0.000 0.291 173 A C -1.613 176.015 177.584 0.074 0.000 1.105 173 A CA -0.676 51.429 52.037 0.113 0.000 0.694 173 A CB 1.849 20.900 19.000 0.085 0.000 1.291 173 A HN 0.389 nan 8.150 nan 0.000 0.410 174 V N 0.896 120.843 119.914 0.055 0.000 2.444 174 V HA 0.702 4.822 4.120 0.001 0.000 0.294 174 V C 0.360 176.499 176.094 0.075 0.000 1.022 174 V CA -0.082 62.252 62.300 0.057 0.000 0.850 174 V CB 1.123 32.926 31.823 -0.033 0.000 0.992 174 V HN 1.430 nan 8.190 nan 0.000 0.426 175 A N 5.317 128.201 122.820 0.105 0.000 2.320 175 A HA 0.929 5.250 4.320 0.001 0.000 0.334 175 A C -0.267 177.451 177.584 0.222 0.000 1.147 175 A CA -0.745 51.366 52.037 0.125 0.000 0.820 175 A CB 1.063 20.099 19.000 0.059 0.000 1.218 175 A HN 1.043 nan 8.150 nan 0.000 0.482 176 I N -0.393 120.312 120.570 0.224 0.000 2.638 176 I HA 0.684 4.855 4.170 0.001 0.000 0.286 176 I C 0.490 176.709 176.117 0.169 0.000 1.088 176 I CA 0.617 62.031 61.300 0.191 0.000 1.397 176 I CB 0.676 38.754 38.000 0.130 0.000 1.414 176 I HN 1.570 nan 8.210 nan 0.000 0.566 177 G N 2.872 111.682 108.800 0.016 0.000 2.692 177 G HA2 -0.145 3.815 3.960 0.001 0.000 0.686 177 G HA3 -0.145 3.815 3.960 0.001 0.000 0.686 177 G C -0.707 174.275 174.900 0.136 0.000 1.243 177 G CA -0.347 44.839 45.100 0.143 0.000 0.782 177 G HN 1.204 nan 8.290 nan 0.000 0.625 181 A N 0.610 123.473 122.820 0.072 0.000 2.515 181 A HA 0.928 5.249 4.320 0.001 0.000 0.298 181 A C 0.376 177.970 177.584 0.016 0.000 1.059 181 A CA -0.261 51.797 52.037 0.035 0.000 0.698 181 A CB 1.294 20.309 19.000 0.025 0.000 1.289 181 A HN 0.846 nan 8.150 nan 0.000 0.404 182 G N -0.570 108.168 108.800 -0.104 0.000 2.588 182 G HA2 0.679 4.639 3.960 0.001 0.000 0.278 182 G HA3 0.679 4.639 3.960 0.001 0.000 0.278 182 G C 0.433 174.955 174.900 -0.630 0.000 1.307 182 G CA 0.251 45.147 45.100 -0.341 0.000 1.016 182 G HN 2.059 nan 8.290 nan 0.000 0.503 183 G N -2.453 105.653 108.800 -1.157 0.000 2.360 183 G HA2 0.495 4.455 3.960 0.001 0.000 0.276 183 G HA3 0.495 4.455 3.960 0.001 0.000 0.276 183 G C -1.169 173.377 174.900 -0.590 0.000 1.256 183 G CA 0.054 44.710 45.100 -0.740 0.000 0.890 183 G HN 0.939 nan 8.290 nan 0.000 0.486 184 T N -0.165 114.317 114.554 -0.120 0.000 2.916 184 T HA 0.596 4.947 4.350 0.001 0.000 0.298 184 T C -0.962 173.803 174.700 0.107 0.000 1.031 184 T CA -0.346 61.804 62.100 0.083 0.000 0.993 184 T CB 2.008 70.969 68.868 0.155 0.000 1.045 184 T HN 0.757 nan 8.240 nan 0.000 0.454 185 V N 3.176 123.109 119.914 0.031 0.000 2.357 185 V HA 0.464 4.585 4.120 0.001 0.000 0.284 185 V C -0.559 175.349 176.094 -0.311 0.000 1.018 185 V CA -0.634 61.559 62.300 -0.179 0.000 0.841 185 V CB 1.491 33.062 31.823 -0.421 0.000 0.991 185 V HN 0.855 nan 8.190 nan 0.000 0.437 186 D N 4.710 124.986 120.400 -0.208 0.000 2.438 186 D HA 0.378 5.018 4.640 0.001 0.000 0.257 186 D C -0.672 175.555 176.300 -0.122 0.000 1.148 186 D CA -0.209 53.715 54.000 -0.126 0.000 0.902 186 D CB 0.788 41.560 40.800 -0.046 0.000 1.062 186 D HN 0.528 nan 8.370 nan 0.000 0.518 187 E N 2.723 122.847 120.200 -0.125 0.000 2.304 187 E HA 0.334 4.684 4.350 0.001 0.000 0.277 187 E C -2.657 173.980 176.600 0.063 0.000 0.898 187 E CA -1.841 54.510 56.400 -0.081 0.000 0.764 187 E CB 2.168 31.709 29.700 -0.266 0.000 1.216 187 E HN 0.203 nan 8.360 nan 0.000 0.419 188 P HA 0.221 nan 4.420 nan 0.000 0.270 188 P C -0.283 177.036 177.300 0.032 0.000 1.223 188 P CA 0.058 63.180 63.100 0.037 0.000 0.785 188 P CB 0.637 32.359 31.700 0.037 0.000 0.923 189 I N 0.737 121.309 120.570 0.003 0.000 2.545 189 I HA 0.447 4.617 4.170 0.001 0.000 0.292 189 I C 0.072 176.179 176.117 -0.017 0.000 1.040 189 I CA -0.344 60.942 61.300 -0.022 0.000 1.068 189 I CB 2.105 40.045 38.000 -0.101 0.000 1.251 189 I HN 0.400 nan 8.210 nan 0.000 0.424 190 S N 4.374 120.069 115.700 -0.007 0.000 2.705 190 S HA 0.603 5.073 4.470 0.001 0.000 0.280 190 S C -0.683 173.915 174.600 -0.003 0.000 1.174 190 S CA -1.272 56.912 58.200 -0.027 0.000 0.823 190 S CB 1.612 64.772 63.200 -0.067 0.000 1.162 190 S HN 0.491 nan 8.310 nan 0.000 0.487 191 R N 1.079 121.574 120.500 -0.007 0.000 2.537 191 R HA 0.164 4.505 4.340 0.001 0.000 0.280 191 R C 0.108 176.459 176.300 0.085 0.000 1.058 191 R CA -0.327 55.799 56.100 0.042 0.000 1.057 191 R CB 0.055 30.368 30.300 0.022 0.000 0.973 191 R HN 0.649 nan 8.270 nan 0.000 0.438 192 H N 5.626 124.734 119.070 0.064 0.000 2.964 192 H HA 0.011 4.568 4.556 0.001 0.000 0.328 192 H C -1.473 173.865 175.328 0.016 0.000 1.030 192 H CA -1.605 54.482 56.048 0.065 0.000 1.445 192 H CB 1.249 31.072 29.762 0.102 0.000 1.449 192 H HN 0.425 nan 8.280 nan 0.000 0.581 193 P HA -0.051 nan 4.420 nan 0.000 0.225 193 P C 0.804 178.211 177.300 0.178 0.000 1.156 193 P CA 0.863 64.040 63.100 0.129 0.000 0.787 193 P CB 0.659 32.376 31.700 0.028 0.000 0.802 194 T N -0.906 113.860 114.554 0.353 0.000 3.056 194 T HA 0.114 4.465 4.350 0.001 0.000 0.241 194 T C 0.807 175.429 174.700 -0.130 0.000 1.006 194 T CA 0.341 62.501 62.100 0.100 0.000 1.115 194 T CB 0.127 69.076 68.868 0.135 0.000 0.939 194 T HN 0.079 nan 8.240 nan 0.000 0.462 195 K N 2.693 122.791 120.400 -0.503 0.000 2.257 195 K HA 0.304 4.625 4.320 0.001 0.000 0.270 195 K C 0.488 176.954 176.600 -0.225 0.000 1.098 195 K CA -0.433 55.512 56.287 -0.571 0.000 0.943 195 K CB 0.858 32.618 32.500 -1.233 0.000 1.316 195 K HN -0.047 nan 8.250 nan 0.000 0.447 196 R N 0.537 120.990 120.500 -0.079 0.000 2.328 196 R HA -0.072 4.268 4.340 0.001 0.000 0.207 196 R C 1.615 177.947 176.300 0.053 0.000 1.056 196 R CA 0.986 57.091 56.100 0.008 0.000 1.016 196 R CB -0.719 29.582 30.300 0.002 0.000 0.872 196 R HN 0.615 nan 8.270 nan 0.000 0.471 197 T N -3.296 111.315 114.554 0.095 0.000 3.044 197 T HA 0.101 4.452 4.350 0.001 0.000 0.250 197 T C 0.854 175.682 174.700 0.215 0.000 1.081 197 T CA 0.060 62.244 62.100 0.141 0.000 1.040 197 T CB 0.058 68.999 68.868 0.122 0.000 0.962 197 T HN 0.263 nan 8.240 nan 0.000 0.506 201 V N 3.504 123.456 119.914 0.065 0.000 2.530 201 V HA 0.519 4.639 4.120 0.001 0.000 0.282 201 V C 0.004 176.137 176.094 0.065 0.000 1.048 201 V CA 0.247 62.540 62.300 -0.012 0.000 0.997 201 V CB 0.965 32.634 31.823 -0.256 0.000 0.987 201 V HN 0.900 nan 8.190 nan 0.000 0.477 202 H N 5.616 124.656 119.070 -0.051 0.000 3.087 202 H HA 0.364 4.921 4.556 0.001 0.000 0.348 202 H C -2.839 172.472 175.328 -0.029 0.000 1.092 202 H CA -1.529 54.499 56.048 -0.035 0.000 1.285 202 H CB 2.860 32.601 29.762 -0.034 0.000 1.875 202 H HN 0.384 nan 8.280 nan 0.000 0.512 206 K N 1.993 122.394 120.400 0.001 0.000 2.379 206 K HA 0.298 4.619 4.320 0.001 0.000 0.284 206 K C -2.173 174.430 176.600 0.005 0.000 1.044 206 K CA -1.159 55.127 56.287 -0.001 0.000 0.974 206 K CB 1.011 33.503 32.500 -0.013 0.000 0.962 206 K HN 0.243 nan 8.250 nan 0.000 0.474 207 P HA -0.088 nan 4.420 nan 0.000 0.263 207 P C -1.137 176.176 177.300 0.021 0.000 1.175 207 P CA 0.205 63.316 63.100 0.019 0.000 0.761 207 P CB 0.724 32.435 31.700 0.017 0.000 0.794 208 A N 2.998 125.848 122.820 0.050 0.000 2.455 208 A HA 0.619 4.939 4.320 0.001 0.000 0.300 208 A C -1.246 176.432 177.584 0.156 0.000 1.040 208 A CA -0.567 51.517 52.037 0.079 0.000 0.697 208 A CB 1.620 20.633 19.000 0.023 0.000 1.265 208 A HN 0.275 nan 8.150 nan 0.000 0.407 209 V N 1.743 121.702 119.914 0.076 0.000 2.623 209 V HA 0.675 4.795 4.120 0.001 0.000 0.304 209 V C -0.374 175.652 176.094 -0.114 0.000 1.054 209 V CA -0.335 61.940 62.300 -0.042 0.000 0.882 209 V CB 2.046 33.810 31.823 -0.099 0.000 1.002 209 V HN 0.947 nan 8.190 nan 0.000 0.424 210 T N 4.138 118.616 114.554 -0.127 0.000 2.848 210 T HA 0.560 4.911 4.350 0.001 0.000 0.285 210 T C -0.868 173.726 174.700 -0.176 0.000 0.995 210 T CA -0.503 61.548 62.100 -0.082 0.000 0.970 210 T CB 0.841 69.806 68.868 0.163 0.000 0.976 210 T HN 0.621 nan 8.240 nan 0.000 0.441 211 H N 2.676 121.832 119.070 0.142 0.000 2.457 211 H HA 0.494 5.050 4.556 0.001 0.000 0.335 211 H C -0.782 174.649 175.328 0.171 0.000 1.115 211 H CA -0.525 55.582 56.048 0.098 0.000 1.219 211 H CB 1.425 31.203 29.762 0.026 0.000 1.471 211 H HN 0.786 nan 8.280 nan 0.000 0.491 212 Y N -0.431 119.935 120.300 0.109 0.000 2.534 212 Y HA 0.687 5.238 4.550 0.001 0.000 0.345 212 Y C -0.900 175.011 175.900 0.017 0.000 1.031 212 Y CA -1.173 56.956 58.100 0.049 0.000 1.022 212 Y CB 1.644 40.113 38.460 0.015 0.000 1.292 212 Y HN 0.368 nan 8.280 nan 0.000 0.459 213 R N 3.287 123.831 120.500 0.073 0.000 2.750 213 R HA 0.662 5.002 4.340 0.001 0.000 0.281 213 R C -0.986 175.310 176.300 -0.008 0.000 0.972 213 R CA -0.909 55.175 56.100 -0.027 0.000 0.912 213 R CB 2.726 33.008 30.300 -0.030 0.000 1.187 213 R HN 0.748 nan 8.270 nan 0.000 0.464 217 H N 3.017 121.596 119.070 -0.818 0.000 2.473 217 H HA 0.434 4.991 4.556 0.001 0.000 0.327 217 H C -0.635 173.909 175.328 -1.307 0.000 1.105 217 H CA 0.070 55.567 56.048 -0.918 0.000 1.280 217 H CB 0.482 29.845 29.762 -0.665 0.000 1.450 217 H HN 0.267 nan 8.280 nan 0.000 0.492 218 F N 0.147 119.853 119.950 -0.406 0.000 2.613 218 F HA 0.379 4.906 4.527 0.001 0.000 0.342 218 F C 1.943 177.798 175.800 0.091 0.000 1.066 218 F CA -1.054 56.791 58.000 -0.259 0.000 1.002 218 F CB 0.774 39.767 39.000 -0.012 0.000 1.319 218 F HN 0.361 nan 8.300 nan 0.000 0.495 219 R N -0.018 120.847 120.500 0.608 0.000 2.080 219 R HA -0.029 4.311 4.340 0.001 0.000 0.236 219 R C 0.658 177.181 176.300 0.371 0.000 1.137 219 R CA 2.012 58.434 56.100 0.536 0.000 0.943 219 R CB -0.273 30.269 30.300 0.404 0.000 0.846 219 R HN 0.468 nan 8.270 nan 0.000 0.431 220 V N -2.972 117.113 119.914 0.285 0.000 2.925 220 V HA 0.383 4.504 4.120 0.001 0.000 0.361 220 V C -0.657 175.275 176.094 -0.270 0.000 1.361 220 V CA -0.675 61.656 62.300 0.051 0.000 1.184 220 V CB 0.062 31.849 31.823 -0.059 0.000 1.245 220 V HN 0.152 nan 8.190 nan 0.000 0.575 221 H N -0.378 118.852 119.070 0.267 0.000 3.008 221 H HA 0.746 5.302 4.556 0.001 0.000 0.354 221 H C -1.054 174.390 175.328 0.192 0.000 1.252 221 H CA -0.230 55.962 56.048 0.240 0.000 1.117 221 H CB 2.575 32.498 29.762 0.269 0.000 1.857 221 H HN 0.319 nan 8.280 nan 0.000 0.547 222 T N 1.366 116.047 114.554 0.212 0.000 2.952 222 T HA 0.272 4.622 4.350 0.001 0.000 0.305 222 T C -0.203 174.461 174.700 -0.060 0.000 1.064 222 T CA -0.808 61.234 62.100 -0.097 0.000 1.008 222 T CB 2.333 71.072 68.868 -0.214 0.000 1.078 222 T HN 0.424 nan 8.240 nan 0.000 0.459 223 R N 3.099 123.443 120.500 -0.259 0.000 2.254 223 R HA 0.695 5.035 4.340 0.001 0.000 0.318 223 R C -1.039 175.182 176.300 -0.133 0.000 1.031 223 R CA -0.423 55.614 56.100 -0.106 0.000 0.905 223 R CB 0.302 30.521 30.300 -0.135 0.000 1.050 223 R HN 0.557 nan 8.270 nan 0.000 0.456 224 L N 3.043 124.247 121.223 -0.032 0.000 2.301 224 L HA 0.658 4.998 4.340 0.001 0.000 0.264 224 L C -0.461 176.440 176.870 0.052 0.000 1.016 224 L CA -1.316 53.525 54.840 0.001 0.000 0.821 224 L CB 2.109 44.188 42.059 0.034 0.000 1.346 224 L HN 0.525 nan 8.230 nan 0.000 0.429 225 R N 0.891 121.435 120.500 0.072 0.000 2.561 225 R HA 0.793 5.133 4.340 0.001 0.000 0.297 225 R C -1.815 174.570 176.300 0.142 0.000 0.969 225 R CA -0.318 55.844 56.100 0.103 0.000 0.879 225 R CB 1.432 31.773 30.300 0.068 0.000 1.178 225 R HN 0.427 nan 8.270 nan 0.000 0.445 226 L N 2.677 124.009 121.223 0.183 0.000 2.354 226 L HA 0.668 5.008 4.340 0.001 0.000 0.264 226 L C -0.311 176.693 176.870 0.223 0.000 1.008 226 L CA -0.681 54.279 54.840 0.200 0.000 0.819 226 L CB 2.190 44.339 42.059 0.150 0.000 1.339 226 L HN 0.456 nan 8.230 nan 0.000 0.420 227 R N 1.641 122.268 120.500 0.210 0.000 2.561 227 R HA 0.631 4.972 4.340 0.001 0.000 0.297 227 R C -1.446 174.961 176.300 0.177 0.000 0.969 227 R CA -0.813 55.410 56.100 0.206 0.000 0.879 227 R CB 2.040 32.448 30.300 0.180 0.000 1.178 227 R HN 0.478 nan 8.270 nan 0.000 0.445 228 L N 2.745 124.068 121.223 0.165 0.000 2.278 228 L HA 0.180 4.520 4.340 0.001 0.000 0.287 228 L C 1.422 178.345 176.870 0.087 0.000 1.072 228 L CA 0.144 55.045 54.840 0.101 0.000 0.819 228 L CB 1.195 43.332 42.059 0.130 0.000 1.176 228 L HN 0.770 nan 8.230 nan 0.000 0.435 229 E N 1.472 121.704 120.200 0.053 0.000 2.102 229 E HA -0.031 4.320 4.350 0.001 0.000 0.190 229 E C 0.389 177.013 176.600 0.040 0.000 0.971 229 E CA 0.602 57.044 56.400 0.069 0.000 0.821 229 E CB 0.537 30.278 29.700 0.068 0.000 0.777 229 E HN 0.755 nan 8.360 nan 0.000 0.460 230 T N -3.140 111.425 114.554 0.019 0.000 2.950 230 T HA 0.642 4.993 4.350 0.001 0.000 0.288 230 T C 0.403 175.108 174.700 0.008 0.000 1.035 230 T CA -0.536 61.571 62.100 0.013 0.000 1.028 230 T CB 1.840 70.711 68.868 0.004 0.000 1.109 230 T HN 0.019 nan 8.240 nan 0.000 0.514 231 G N 1.138 109.943 108.800 0.009 0.000 4.951 231 G HA2 0.356 4.317 3.960 0.001 0.000 0.282 231 G HA3 0.356 4.317 3.960 0.001 0.000 0.282 231 G C 0.234 175.134 174.900 -0.001 0.000 1.301 231 G CA -0.750 44.361 45.100 0.017 0.000 0.975 231 G HN 0.494 nan 8.290 nan 0.000 0.589 232 R N 0.095 120.570 120.500 -0.041 0.000 2.801 232 R HA 0.251 4.592 4.340 0.001 0.000 0.273 232 R C 0.253 176.521 176.300 -0.055 0.000 1.080 232 R CA -0.298 55.768 56.100 -0.056 0.000 1.197 232 R CB -0.366 29.880 30.300 -0.090 0.000 1.109 232 R HN 0.118 nan 8.270 nan 0.000 0.535 233 T N 2.101 116.615 114.554 -0.066 0.000 2.867 233 T HA 0.005 4.356 4.350 0.001 0.000 0.297 233 T C 0.473 175.149 174.700 -0.041 0.000 0.989 233 T CA 0.449 62.498 62.100 -0.085 0.000 1.159 233 T CB -0.381 68.375 68.868 -0.186 0.000 0.928 233 T HN 0.620 nan 8.240 nan 0.000 0.538 234 H N 0.138 119.188 119.070 -0.034 0.000 2.921 234 H HA -0.254 4.303 4.556 0.001 0.000 0.281 234 H C 1.793 177.006 175.328 -0.191 0.000 1.165 234 H CA 0.616 56.633 56.048 -0.052 0.000 1.151 234 H CB -0.725 29.072 29.762 0.059 0.000 1.311 234 H HN 0.712 nan 8.280 nan 0.000 0.361 235 Q N 0.888 120.623 119.800 -0.109 0.000 2.029 235 Q HA -0.201 4.140 4.340 0.001 0.000 0.209 235 Q C 2.223 178.031 176.000 -0.319 0.000 0.999 235 Q CA 2.414 58.041 55.803 -0.293 0.000 0.857 235 Q CB -0.048 28.538 28.738 -0.254 0.000 0.926 235 Q HN 0.711 nan 8.270 nan 0.000 0.415 236 I N -0.025 120.397 120.570 -0.246 0.000 2.226 236 I HA -0.307 3.863 4.170 0.001 0.000 0.245 236 I C 2.616 178.621 176.117 -0.187 0.000 1.100 236 I CA 1.216 62.390 61.300 -0.210 0.000 1.374 236 I CB -0.311 37.505 38.000 -0.306 0.000 1.057 236 I HN 0.234 nan 8.210 nan 0.000 0.413 237 R N -0.037 120.335 120.500 -0.213 0.000 2.091 237 R HA -0.157 4.184 4.340 0.001 0.000 0.238 237 R C 2.338 178.325 176.300 -0.522 0.000 1.136 237 R CA 1.454 57.393 56.100 -0.268 0.000 0.959 237 R CB -0.643 29.536 30.300 -0.201 0.000 0.856 237 R HN 0.268 nan 8.270 nan 0.000 0.437 238 V N 0.965 120.513 119.914 -0.609 0.000 2.591 238 V HA -0.101 4.019 4.120 0.001 0.000 0.249 238 V C 0.934 176.932 176.094 -0.159 0.000 1.053 238 V CA 1.194 63.132 62.300 -0.604 0.000 1.068 238 V CB -0.358 31.211 31.823 -0.423 0.000 0.689 238 V HN 0.233 nan 8.190 nan 0.000 0.462 242 H N 1.751 120.807 119.070 -0.023 0.000 2.352 242 H HA -0.039 4.517 4.556 0.001 0.000 0.299 242 H C 1.573 176.889 175.328 -0.020 0.000 1.097 242 H CA 2.439 58.488 56.048 0.000 0.000 1.311 242 H CB -0.125 29.654 29.762 0.028 0.000 1.377 242 H HN 0.611 nan 8.280 nan 0.000 0.504 243 I N -3.334 117.193 120.570 -0.071 0.000 3.749 243 I HA 0.219 4.390 4.170 0.001 0.000 0.314 243 I C 0.206 176.234 176.117 -0.148 0.000 1.278 243 I CA 0.711 61.950 61.300 -0.101 0.000 1.158 243 I CB 0.115 38.132 38.000 0.029 0.000 1.018 243 I HN 0.156 nan 8.210 nan 0.000 0.435 244 T N 0.535 114.958 114.554 -0.218 0.000 5.504 244 T HA -0.181 4.170 4.350 0.001 0.000 0.268 244 T C 0.137 174.483 174.700 -0.590 0.000 2.211 244 T CA 0.973 62.849 62.100 -0.373 0.000 3.769 244 T CB -1.516 67.102 68.868 -0.417 0.000 0.563 244 T HN 0.704 nan 8.240 nan 0.000 1.119 245 H N 0.710 119.755 119.070 -0.041 0.000 2.336 245 H HA 0.285 4.842 4.556 0.001 0.000 0.230 245 H C -2.531 172.783 175.328 -0.023 0.000 1.426 245 H CA -1.435 54.592 56.048 -0.034 0.000 1.359 245 H CB 0.801 30.523 29.762 -0.068 0.000 1.555 245 H HN 0.358 nan 8.280 nan 0.000 0.512 246 P HA 0.013 nan 4.420 nan 0.000 0.271 246 P C 0.560 177.917 177.300 0.094 0.000 1.233 246 P CA -0.272 62.871 63.100 0.072 0.000 0.789 246 P CB 1.618 33.379 31.700 0.102 0.000 0.951 247 L N 0.807 122.081 121.223 0.085 0.000 2.439 247 L HA 0.144 4.484 4.340 0.001 0.000 0.269 247 L C 0.742 177.686 176.870 0.123 0.000 1.179 247 L CA -0.849 54.049 54.840 0.095 0.000 0.828 247 L CB 0.266 42.374 42.059 0.081 0.000 1.106 247 L HN 0.131 nan 8.230 nan 0.000 0.467 248 V N 2.447 122.432 119.914 0.119 0.000 2.694 248 V HA 0.080 4.200 4.120 0.001 0.000 0.306 248 V C 1.276 177.485 176.094 0.190 0.000 1.054 248 V CA 1.512 63.882 62.300 0.116 0.000 1.161 248 V CB 0.562 32.364 31.823 -0.035 0.000 0.916 248 V HN 1.140 nan 8.190 nan 0.000 0.490 249 G N 3.438 112.368 108.800 0.218 0.000 2.184 249 G HA2 -0.245 3.715 3.960 0.001 0.000 0.264 249 G HA3 -0.245 3.715 3.960 0.001 0.000 0.264 249 G C 0.232 175.218 174.900 0.143 0.000 0.975 249 G CA 0.272 45.526 45.100 0.257 0.000 0.642 249 G HN 0.792 nan 8.290 nan 0.000 0.536 250 D N 1.382 121.853 120.400 0.120 0.000 2.363 250 D HA 0.253 4.894 4.640 0.001 0.000 0.263 250 D C -0.163 176.142 176.300 0.008 0.000 1.258 250 D CA -1.022 53.018 54.000 0.067 0.000 0.907 250 D CB 1.264 42.130 40.800 0.109 0.000 1.107 250 D HN 0.249 nan 8.370 nan 0.000 0.495 251 P HA -0.065 nan 4.420 nan 0.000 0.233 251 P C 1.166 178.377 177.300 -0.148 0.000 1.167 251 P CA 0.240 63.299 63.100 -0.068 0.000 0.770 251 P CB 0.752 32.414 31.700 -0.065 0.000 0.837 252 V N -1.552 118.192 119.914 -0.284 0.000 2.599 252 V HA -0.048 4.072 4.120 0.001 0.000 0.237 252 V C 2.145 177.828 176.094 -0.685 0.000 1.081 252 V CA 1.270 63.197 62.300 -0.623 0.000 1.107 252 V CB -1.155 30.054 31.823 -1.024 0.000 0.808 252 V HN -0.102 nan 8.190 nan 0.000 0.486 253 Y N 1.200 121.391 120.300 -0.183 0.000 2.517 253 Y HA 0.460 5.010 4.550 0.001 0.000 0.281 253 Y C 1.589 177.489 175.900 -0.001 0.000 1.125 253 Y CA 0.101 58.159 58.100 -0.070 0.000 1.283 253 Y CB -0.537 37.890 38.460 -0.055 0.000 1.042 253 Y HN 0.271 nan 8.280 nan 0.000 0.547 254 G N -0.281 108.580 108.800 0.102 0.000 2.477 254 G HA2 0.488 4.449 3.960 0.001 0.000 0.304 254 G HA3 0.488 4.449 3.960 0.001 0.000 0.304 254 G C 0.296 175.233 174.900 0.063 0.000 1.175 254 G CA 0.028 45.183 45.100 0.092 0.000 0.907 254 G HN 0.310 nan 8.290 nan 0.000 0.509 255 G N -0.691 108.147 108.800 0.063 0.000 2.857 255 G HA2 0.508 4.468 3.960 0.001 0.000 0.217 255 G HA3 0.508 4.468 3.960 0.001 0.000 0.217 255 G C -0.039 174.890 174.900 0.048 0.000 1.357 255 G CA -0.928 44.201 45.100 0.048 0.000 1.033 255 G HN 0.567 nan 8.290 nan 0.000 0.571 256 R N 1.009 121.531 120.500 0.038 0.000 2.594 256 R HA 0.210 4.551 4.340 0.001 0.000 0.272 256 R C -2.045 174.284 176.300 0.048 0.000 1.074 256 R CA -0.989 55.132 56.100 0.036 0.000 1.105 256 R CB 0.434 30.748 30.300 0.022 0.000 1.008 256 R HN 0.366 nan 8.270 nan 0.000 0.472 257 P HA 0.123 nan 4.420 nan 0.000 0.268 257 P C -0.762 176.564 177.300 0.043 0.000 1.205 257 P CA 0.020 63.164 63.100 0.072 0.000 0.771 257 P CB 0.691 32.431 31.700 0.066 0.000 0.858 258 R N 2.969 123.505 120.500 0.061 0.000 2.415 258 R HA 0.335 4.676 4.340 0.001 0.000 0.292 258 R C -2.104 174.189 176.300 -0.012 0.000 1.295 258 R CA -1.618 54.487 56.100 0.008 0.000 1.137 258 R CB 1.414 31.714 30.300 -0.001 0.000 1.135 258 R HN 0.467 nan 8.270 nan 0.000 0.560 259 P HA 0.151 nan 4.420 nan 0.000 0.271 259 P C -2.436 174.745 177.300 -0.199 0.000 1.218 259 P CA -1.133 61.795 63.100 -0.287 0.000 0.780 259 P CB 0.470 31.930 31.700 -0.400 0.000 0.901 260 P HA 0.167 nan 4.420 nan 0.000 0.274 260 P C -0.148 177.084 177.300 -0.114 0.000 1.237 260 P CA -0.434 62.609 63.100 -0.095 0.000 0.793 260 P CB 0.812 32.509 31.700 -0.005 0.000 0.977 261 K N 0.671 121.022 120.400 -0.081 0.000 2.484 261 K HA 0.162 4.483 4.320 0.001 0.000 0.280 261 K C 1.087 177.657 176.600 -0.050 0.000 1.013 261 K CA 1.043 57.296 56.287 -0.057 0.000 1.029 261 K CB -0.744 31.735 32.500 -0.035 0.000 0.902 261 K HN 0.806 nan 8.250 nan 0.000 0.481 262 G N 1.905 110.705 108.800 0.001 0.000 2.159 262 G HA2 -0.308 3.653 3.960 0.001 0.000 0.256 262 G HA3 -0.308 3.653 3.960 0.001 0.000 0.256 262 G C 0.166 175.142 174.900 0.127 0.000 0.977 262 G CA 0.158 45.308 45.100 0.083 0.000 0.652 262 G HN 0.954 nan 8.290 nan 0.000 0.531 263 A N 0.452 123.291 122.820 0.031 0.000 2.498 263 A HA 0.625 4.945 4.320 0.001 0.000 0.239 263 A C 1.253 178.910 177.584 0.121 0.000 1.068 263 A CA 1.053 53.138 52.037 0.080 0.000 0.766 263 A CB 0.196 19.024 19.000 -0.286 0.000 1.003 263 A HN 2.096 nan 8.150 nan 0.000 0.497 264 S N 1.443 117.281 115.700 0.231 0.000 2.589 264 S HA 0.084 4.555 4.470 0.001 0.000 0.265 264 S C 0.722 175.396 174.600 0.123 0.000 1.342 264 S CA 0.469 58.769 58.200 0.166 0.000 1.005 264 S CB 0.434 63.743 63.200 0.181 0.000 0.909 264 S HN 0.715 nan 8.310 nan 0.000 0.555 265 E N 1.146 121.396 120.200 0.084 0.000 2.072 265 E HA -0.111 4.240 4.350 0.001 0.000 0.191 265 E C 2.429 179.078 176.600 0.083 0.000 0.985 265 E CA 1.139 57.575 56.400 0.060 0.000 0.801 265 E CB -0.528 29.197 29.700 0.043 0.000 0.750 265 E HN 0.812 nan 8.360 nan 0.000 0.452 266 A N 1.534 124.412 122.820 0.097 0.000 1.892 266 A HA -0.226 4.095 4.320 0.001 0.000 0.218 266 A C 2.000 179.685 177.584 0.169 0.000 1.188 266 A CA 1.276 53.373 52.037 0.100 0.000 0.631 266 A CB -0.951 18.095 19.000 0.076 0.000 0.822 266 A HN 0.402 nan 8.150 nan 0.000 0.447 267 F N 0.272 120.222 119.950 -0.000 0.000 2.075 267 F HA -0.191 4.337 4.527 0.000 0.000 0.297 267 F C 2.174 177.967 175.800 -0.012 0.000 1.113 267 F CA 1.517 59.506 58.000 -0.018 0.000 1.218 267 F CB -0.121 38.880 39.000 0.000 0.000 0.984 267 F HN 0.171 nan 8.300 nan 0.000 0.472 268 I N 0.621 121.224 120.570 0.054 0.000 2.151 268 I HA -0.381 3.790 4.170 0.001 0.000 0.243 268 I C 2.650 178.776 176.117 0.017 0.000 1.080 268 I CA 1.807 63.063 61.300 -0.073 0.000 1.339 268 I CB -0.654 37.305 38.000 -0.068 0.000 1.039 268 I HN 0.274 nan 8.210 nan 0.000 0.409 269 S N -0.526 115.206 115.700 0.054 0.000 2.387 269 S HA -0.127 4.344 4.470 0.001 0.000 0.226 269 S C 1.955 176.603 174.600 0.080 0.000 1.026 269 S CA 1.451 59.684 58.200 0.054 0.000 0.972 269 S CB -0.813 62.414 63.200 0.045 0.000 0.814 269 S HN 0.353 nan 8.310 nan 0.000 0.477 270 T N 2.872 117.492 114.554 0.110 0.000 2.788 270 T HA 0.018 4.369 4.350 0.001 0.000 0.268 270 T C 1.653 176.444 174.700 0.151 0.000 1.044 270 T CA 1.390 63.562 62.100 0.121 0.000 1.139 270 T CB -0.548 68.379 68.868 0.099 0.000 0.867 270 T HN 0.305 nan 8.240 nan 0.000 0.454 271 L N 1.208 122.521 121.223 0.151 0.000 2.027 271 L HA 0.122 4.463 4.340 0.001 0.000 0.206 271 L C 2.462 179.403 176.870 0.119 0.000 1.074 271 L CA 1.744 56.655 54.840 0.118 0.000 0.745 271 L CB -0.625 41.481 42.059 0.078 0.000 0.898 271 L HN -0.031 nan 8.230 nan 0.000 0.433 272 R N -0.137 120.410 120.500 0.078 0.000 2.091 272 R HA -0.126 4.215 4.340 0.001 0.000 0.238 272 R C 1.890 178.236 176.300 0.076 0.000 1.136 272 R CA 1.371 57.508 56.100 0.062 0.000 0.959 272 R CB -0.173 30.147 30.300 0.033 0.000 0.856 272 R HN 0.184 nan 8.270 nan 0.000 0.437 273 K N -0.367 120.083 120.400 0.084 0.000 2.486 273 K HA -0.022 4.299 4.320 0.001 0.000 0.194 273 K C -0.160 176.477 176.600 0.061 0.000 1.033 273 K CA 0.080 56.402 56.287 0.059 0.000 1.004 273 K CB -0.296 32.230 32.500 0.044 0.000 0.798 273 K HN 0.118 nan 8.250 nan 0.000 0.495 274 F N 3.940 123.891 119.950 0.001 0.000 2.468 274 F HA -0.017 4.510 4.527 0.001 0.000 0.356 274 F C 0.381 176.181 175.800 0.000 0.000 1.167 274 F CA -0.872 57.126 58.000 -0.003 0.000 1.135 274 F CB 0.293 39.289 39.000 -0.008 0.000 1.197 274 F HN 0.038 nan 8.300 nan 0.000 0.569 275 D N 5.860 126.082 120.400 -0.297 0.000 2.894 275 D HA 0.129 4.769 4.640 0.001 0.000 0.273 275 D C -0.218 175.978 176.300 -0.174 0.000 1.328 275 D CA -0.412 53.495 54.000 -0.154 0.000 0.845 275 D CB -0.053 40.683 40.800 -0.107 0.000 1.072 275 D HN 0.634 nan 8.370 nan 0.000 0.484 276 R N -1.446 118.929 120.500 -0.208 0.000 2.710 276 R HA 0.429 4.770 4.340 0.001 0.000 0.270 276 R C -1.194 175.167 176.300 0.102 0.000 1.021 276 R CA -0.905 55.141 56.100 -0.091 0.000 0.889 276 R CB 0.530 30.737 30.300 -0.155 0.000 1.243 276 R HN -0.273 nan 8.270 nan 0.000 0.464 277 Q N 0.782 120.647 119.800 0.109 0.000 2.283 277 Q HA 0.182 4.523 4.340 0.001 0.000 0.301 277 Q C -0.034 176.144 176.000 0.295 0.000 1.063 277 Q CA 0.734 56.638 55.803 0.168 0.000 0.952 277 Q CB 0.575 29.372 28.738 0.100 0.000 1.166 277 Q HN 0.647 nan 8.270 nan 0.000 0.381 278 A N 3.490 126.503 122.820 0.321 0.000 2.990 278 A HA 0.404 4.725 4.320 0.001 0.000 0.282 278 A C -0.810 176.893 177.584 0.198 0.000 1.688 278 A CA -0.265 51.943 52.037 0.285 0.000 1.391 278 A CB -0.583 18.397 19.000 -0.034 0.000 1.112 278 A HN 0.490 nan 8.150 nan 0.000 0.588 279 L N 1.481 122.847 121.223 0.240 0.000 2.464 279 L HA 0.677 5.017 4.340 0.001 0.000 0.266 279 L C -1.158 175.918 176.870 0.342 0.000 0.965 279 L CA -0.406 54.582 54.840 0.246 0.000 0.833 279 L CB 2.072 44.233 42.059 0.169 0.000 1.296 279 L HN 0.598 nan 8.230 nan 0.000 0.405 280 H N 3.641 122.868 119.070 0.261 0.000 2.877 280 H HA 0.759 5.316 4.556 0.001 0.000 0.347 280 H C -1.069 174.308 175.328 0.082 0.000 1.042 280 H CA -0.121 56.031 56.048 0.175 0.000 1.276 280 H CB 1.931 31.762 29.762 0.116 0.000 1.681 280 H HN 0.828 nan 8.280 nan 0.000 0.521 281 A N 4.924 127.388 122.820 -0.594 0.000 2.539 281 A HA 0.341 4.662 4.320 0.001 0.000 0.306 281 A C 0.600 177.677 177.584 -0.844 0.000 1.392 281 A CA 0.154 51.628 52.037 -0.938 0.000 1.060 281 A CB -0.546 18.031 19.000 -0.705 0.000 1.134 281 A HN 0.739 nan 8.150 nan 0.000 0.542 285 R N 4.349 124.759 120.500 -0.151 0.000 2.686 285 R HA 0.944 5.285 4.340 0.001 0.000 0.283 285 R C -1.937 174.217 176.300 -0.244 0.000 0.978 285 R CA -0.575 55.360 56.100 -0.276 0.000 0.897 285 R CB 1.715 31.839 30.300 -0.294 0.000 1.192 285 R HN 0.742 nan 8.270 nan 0.000 0.457 286 L N -0.033 120.999 121.223 -0.319 0.000 2.838 286 L HA 0.523 4.863 4.340 0.001 0.000 0.266 286 L C -1.896 174.771 176.870 -0.339 0.000 1.040 286 L CA -1.054 53.627 54.840 -0.265 0.000 0.906 286 L CB 0.755 42.789 42.059 -0.042 0.000 1.501 286 L HN 0.380 nan 8.230 nan 0.000 0.407 287 Y N 0.740 121.034 120.300 -0.010 0.000 2.383 287 Y HA 0.384 4.934 4.550 0.001 0.000 0.344 287 Y C 0.734 176.674 175.900 0.067 0.000 0.986 287 Y CA -0.026 58.085 58.100 0.017 0.000 1.175 287 Y CB 0.199 38.668 38.460 0.015 0.000 1.152 287 Y HN 0.602 nan 8.280 nan 0.000 0.511 288 H N 6.900 126.056 119.070 0.145 0.000 3.167 288 H HA -0.050 4.506 4.556 0.001 0.000 0.306 288 H C -1.492 173.921 175.328 0.142 0.000 0.965 288 H CA -0.657 55.477 56.048 0.144 0.000 1.408 288 H CB 1.261 31.101 29.762 0.130 0.000 1.406 288 H HN 0.494 nan 8.280 nan 0.000 0.576 289 P HA -0.177 nan 4.420 nan 0.000 0.218 289 P C 1.172 178.553 177.300 0.135 0.000 1.146 289 P CA 1.105 64.215 63.100 0.017 0.000 0.813 289 P CB 0.512 32.175 31.700 -0.060 0.000 0.778 290 I N -0.365 120.406 120.570 0.336 0.000 3.194 290 I HA -0.015 4.156 4.170 0.001 0.000 0.271 290 I C 2.411 178.675 176.117 0.245 0.000 1.150 290 I CA 1.340 62.819 61.300 0.298 0.000 1.440 290 I CB -1.660 36.524 38.000 0.307 0.000 1.276 290 I HN 0.058 nan 8.210 nan 0.000 0.457 291 S N 0.534 116.406 115.700 0.287 0.000 2.501 291 S HA 0.174 4.645 4.470 0.001 0.000 0.220 291 S C 1.824 176.489 174.600 0.108 0.000 0.997 291 S CA 0.714 58.962 58.200 0.081 0.000 0.919 291 S CB 0.127 63.264 63.200 -0.105 0.000 0.778 291 S HN 0.571 nan 8.310 nan 0.000 0.523 292 G N 1.327 110.242 108.800 0.192 0.000 2.212 292 G HA2 -0.234 3.727 3.960 0.001 0.000 0.266 292 G HA3 -0.234 3.727 3.960 0.001 0.000 0.266 292 G C 0.121 175.143 174.900 0.204 0.000 0.978 292 G CA 0.280 45.476 45.100 0.161 0.000 0.632 292 G HN 0.525 nan 8.290 nan 0.000 0.537 293 I N 1.746 122.414 120.570 0.164 0.000 2.618 293 I HA 0.185 4.355 4.170 0.001 0.000 0.284 293 I C 1.097 177.294 176.117 0.133 0.000 1.146 293 I CA -0.133 61.239 61.300 0.120 0.000 1.425 293 I CB 0.643 38.663 38.000 0.032 0.000 1.383 293 I HN 0.445 nan 8.210 nan 0.000 0.562 297 W N 1.967 123.116 121.300 -0.250 0.000 2.962 297 W HA 0.473 5.134 4.660 0.001 0.000 0.341 297 W C -0.494 175.827 176.519 -0.330 0.000 1.155 297 W CA -0.614 56.632 57.345 -0.165 0.000 1.165 297 W CB 1.742 31.134 29.460 -0.113 0.000 1.435 297 W HN 0.627 nan 8.180 nan 0.000 0.546 298 H N 0.042 119.229 119.070 0.195 0.000 2.768 298 H HA 0.632 5.189 4.556 0.001 0.000 0.371 298 H C -0.745 174.656 175.328 0.121 0.000 1.151 298 H CA -0.618 55.495 56.048 0.109 0.000 1.165 298 H CB 2.000 31.804 29.762 0.069 0.000 1.722 298 H HN 0.393 nan 8.280 nan 0.000 0.543 299 A N 3.268 126.227 122.820 0.231 0.000 2.330 299 A HA 0.508 4.829 4.320 0.001 0.000 0.313 299 A C -2.673 175.109 177.584 0.330 0.000 1.124 299 A CA -1.774 50.406 52.037 0.237 0.000 0.774 299 A CB 0.624 19.739 19.000 0.192 0.000 1.198 299 A HN 0.485 nan 8.150 nan 0.000 0.465 300 P HA 0.067 nan 4.420 nan 0.000 0.267 300 P C -0.103 177.190 177.300 -0.012 0.000 1.200 300 P CA -0.020 63.143 63.100 0.105 0.000 0.772 300 P CB 0.463 32.192 31.700 0.049 0.000 0.855 301 I N 3.875 124.399 120.570 -0.078 0.000 2.752 301 I HA 0.011 4.181 4.170 0.001 0.000 0.289 301 I C -1.312 174.645 176.117 -0.266 0.000 1.197 301 I CA -1.669 59.461 61.300 -0.284 0.000 1.432 301 I CB -0.799 37.146 38.000 -0.091 0.000 1.359 301 I HN 0.298 nan 8.210 nan 0.000 0.571 302 P HA 0.056 nan 4.420 nan 0.000 0.274 302 P C 0.315 177.577 177.300 -0.063 0.000 1.237 302 P CA -0.348 62.655 63.100 -0.161 0.000 0.793 302 P CB 0.912 32.533 31.700 -0.133 0.000 0.977 303 Q N 1.314 121.097 119.800 -0.029 0.000 2.112 303 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 303 Q C 0.458 176.479 176.000 0.035 0.000 0.987 303 Q CA 1.772 57.573 55.803 -0.003 0.000 0.858 303 Q CB -1.159 27.577 28.738 -0.003 0.000 0.905 303 Q HN 0.648 nan 8.270 nan 0.000 0.420 307 E N 0.479 120.666 120.200 -0.023 0.000 2.077 307 E HA -0.236 4.114 4.350 0.001 0.000 0.193 307 E C 2.003 178.543 176.600 -0.100 0.000 0.989 307 E CA 1.910 58.290 56.400 -0.034 0.000 0.800 307 E CB 0.035 29.744 29.700 0.015 0.000 0.746 307 E HN 0.443 nan 8.360 nan 0.000 0.452 308 L N 0.884 122.030 121.223 -0.128 0.000 1.994 308 L HA -0.164 4.177 4.340 0.001 0.000 0.208 308 L C 2.058 178.680 176.870 -0.413 0.000 1.071 308 L CA 1.581 56.247 54.840 -0.290 0.000 0.745 308 L CB -0.223 41.532 42.059 -0.507 0.000 0.892 308 L HN 0.119 nan 8.230 nan 0.000 0.431 309 I N -0.565 119.811 120.570 -0.323 0.000 2.226 309 I HA -0.285 3.886 4.170 0.001 0.000 0.245 309 I C 2.366 178.286 176.117 -0.330 0.000 1.100 309 I CA 1.474 62.573 61.300 -0.334 0.000 1.374 309 I CB -0.402 37.569 38.000 -0.048 0.000 1.057 309 I HN 0.356 nan 8.210 nan 0.000 0.413 310 E N -0.054 120.027 120.200 -0.198 0.000 2.150 310 E HA -0.118 4.233 4.350 0.001 0.000 0.193 310 E C 1.187 177.658 176.600 -0.215 0.000 0.985 310 E CA 0.566 56.880 56.400 -0.142 0.000 0.814 310 E CB 0.065 29.719 29.700 -0.076 0.000 0.752 310 E HN 0.227 nan 8.360 nan 0.000 0.466 314 A N 1.198 124.022 122.820 0.006 0.000 1.933 314 A HA -0.196 4.124 4.320 0.001 0.000 0.218 314 A C 1.560 179.196 177.584 0.087 0.000 1.175 314 A CA 2.168 54.226 52.037 0.035 0.000 0.628 314 A CB -0.707 18.283 19.000 -0.016 0.000 0.814 314 A HN 0.582 nan 8.150 nan 0.000 0.444 315 D N -1.648 118.789 120.400 0.062 0.000 2.097 315 D HA -0.174 4.467 4.640 0.001 0.000 0.197 315 D C 1.649 178.205 176.300 0.426 0.000 0.984 315 D CA 1.411 55.558 54.000 0.245 0.000 0.826 315 D CB -0.238 40.660 40.800 0.164 0.000 0.973 315 D HN 0.340 nan 8.370 nan 0.000 0.460 316 F N 1.077 121.157 119.950 0.218 0.000 2.102 316 F HA -0.089 4.438 4.527 0.001 0.000 0.298 316 F C 2.201 178.124 175.800 0.205 0.000 1.105 316 F CA 1.661 59.816 58.000 0.257 0.000 1.239 316 F CB -0.446 38.733 39.000 0.299 0.000 0.991 316 F HN -0.060 nan 8.300 nan 0.000 0.474 317 E N 0.698 121.031 120.200 0.221 0.000 2.031 317 E HA -0.274 4.076 4.350 0.001 0.000 0.193 317 E C 2.207 178.794 176.600 -0.021 0.000 0.994 317 E CA 1.883 58.321 56.400 0.064 0.000 0.800 317 E CB -0.623 29.146 29.700 0.116 0.000 0.752 317 E HN 0.587 nan 8.360 nan 0.000 0.447 318 E N -0.949 119.252 120.200 0.001 0.000 2.209 318 E HA -0.233 4.118 4.350 0.001 0.000 0.196 318 E C 1.211 177.639 176.600 -0.287 0.000 0.993 318 E CA 1.069 57.395 56.400 -0.123 0.000 0.819 318 E CB -0.108 29.520 29.700 -0.119 0.000 0.745 318 E HN 0.507 nan 8.360 nan 0.000 0.477 319 H N -0.045 118.997 119.070 -0.046 0.000 2.551 319 H HA 0.172 4.729 4.556 0.001 0.000 0.271 319 H C 0.153 175.390 175.328 -0.151 0.000 0.984 319 H CA 0.056 56.063 56.048 -0.069 0.000 1.164 319 H CB 0.379 30.130 29.762 -0.017 0.000 1.437 319 H HN 0.011 nan 8.280 nan 0.000 0.550 320 K N 1.420 121.728 120.400 -0.154 0.000 2.319 320 K HA -0.032 4.288 4.320 0.001 0.000 0.265 320 K C -0.015 176.515 176.600 -0.118 0.000 1.000 320 K CA 0.006 56.175 56.287 -0.198 0.000 0.943 320 K CB 0.586 32.964 32.500 -0.204 0.000 0.950 320 K HN -0.002 nan 8.250 nan 0.000 0.485 321 D N 2.483 122.824 120.400 -0.099 0.000 2.563 321 D HA 0.079 4.719 4.640 0.001 0.000 0.222 321 D C -1.033 175.225 176.300 -0.069 0.000 1.145 321 D CA 0.096 54.051 54.000 -0.075 0.000 1.001 321 D CB 0.134 40.900 40.800 -0.057 0.000 1.049 321 D HN 0.298 nan 8.370 nan 0.000 0.515 322 E N 0.334 120.486 120.200 -0.081 0.000 2.393 322 E HA 0.351 4.702 4.350 0.001 0.000 0.273 322 E C -1.189 175.331 176.600 -0.132 0.000 0.918 322 E CA -1.183 55.172 56.400 -0.074 0.000 0.773 322 E CB 2.339 32.018 29.700 -0.035 0.000 1.275 322 E HN 0.088 nan 8.360 nan 0.000 0.451 323 V N 1.182 120.975 119.914 -0.203 0.000 2.686 323 V HA 0.141 4.262 4.120 0.001 0.000 0.295 323 V C -0.723 175.130 176.094 -0.401 0.000 1.055 323 V CA 0.149 62.203 62.300 -0.410 0.000 1.050 323 V CB 1.332 32.691 31.823 -0.772 0.000 0.984 323 V HN 0.693 nan 8.190 nan 0.000 0.482 324 D N 6.542 126.736 120.400 -0.343 0.000 2.479 324 D HA 0.265 4.905 4.640 0.001 0.000 0.218 324 D C -0.559 175.639 176.300 -0.170 0.000 1.131 324 D CA -0.188 53.705 54.000 -0.177 0.000 0.916 324 D CB 0.058 40.792 40.800 -0.110 0.000 1.022 324 D HN 0.597 nan 8.370 nan 0.000 0.515 325 W N 4.345 125.639 121.300 -0.010 0.000 2.264 325 W HA 0.113 4.773 4.660 0.000 0.000 0.331 325 W C 0.293 176.808 176.519 -0.006 0.000 1.364 325 W CA -0.763 56.578 57.345 -0.007 0.000 1.253 325 W CB 0.521 29.978 29.460 -0.006 0.000 1.215 325 W HN 0.143 nan 8.180 nan 0.000 0.561 326 L N 0.000 121.382 121.223 0.265 0.000 2.949 326 L HA 0.000 4.341 4.340 0.001 0.000 0.249 326 L CA 0.000 54.929 54.840 0.149 0.000 0.813 326 L CB 0.000 42.113 42.059 0.090 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502