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 2j3g_1_F DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY DATA SEQUENCE NYSYKVSEMK VRPA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.617 174.700 -0.138 0.000 1.109 75 T CA 0.000 62.013 62.100 -0.145 0.000 1.349 75 T CB 0.000 68.739 68.868 -0.215 0.000 0.612 76 G N 2.900 111.575 108.800 -0.209 0.000 2.773 76 G HA2 0.704 4.664 3.960 0.000 0.000 0.186 76 G HA3 0.704 4.664 3.960 0.000 0.000 0.186 76 G C -2.504 172.380 174.900 -0.028 0.000 1.411 76 G CA -1.023 44.007 45.100 -0.117 0.000 1.054 76 G HN 0.735 nan 8.290 nan 0.000 0.579 77 P HA 0.387 nan 4.420 nan 0.000 0.280 77 P C -0.753 176.616 177.300 0.115 0.000 1.244 77 P CA -0.258 62.878 63.100 0.061 0.000 0.784 77 P CB 1.977 33.698 31.700 0.034 0.000 0.913 78 R N 0.350 120.877 120.500 0.045 0.000 2.419 78 R HA 0.233 4.573 4.340 0.000 0.000 0.235 78 R C 0.843 177.143 176.300 -0.001 0.000 0.899 78 R CA 0.301 56.429 56.100 0.047 0.000 1.048 78 R CB -0.168 30.149 30.300 0.029 0.000 1.182 78 R HN 0.587 nan 8.270 nan 0.000 0.544 79 T N -4.829 109.707 114.554 -0.031 0.000 2.841 79 T HA 0.228 4.578 4.350 0.000 0.000 0.296 79 T C 0.803 175.451 174.700 -0.088 0.000 1.166 79 T CA -0.820 61.248 62.100 -0.054 0.000 1.007 79 T CB 1.356 70.186 68.868 -0.063 0.000 1.253 79 T HN -0.012 nan 8.240 nan 0.000 0.511 80 c N 0.526 119.069 118.600 -0.095 0.000 2.419 80 c HA 0.050 4.620 4.570 0.000 0.000 0.281 80 c C 2.677 176.673 174.090 -0.155 0.000 1.336 80 c CA 0.877 57.125 56.329 -0.134 0.000 1.770 80 c CB -1.245 41.209 42.510 -0.093 0.000 1.929 80 c HN 1.062 nan 8.230 nan 0.000 0.509 81 K N 1.690 122.001 120.400 -0.149 0.000 2.063 81 K HA -0.139 4.181 4.320 0.000 0.000 0.208 81 K C 1.433 177.953 176.600 -0.133 0.000 1.048 81 K CA 1.812 58.002 56.287 -0.160 0.000 0.928 81 K CB -0.503 31.897 32.500 -0.168 0.000 0.713 81 K HN 0.368 nan 8.250 nan 0.000 0.442 82 D N 0.134 120.466 120.400 -0.112 0.000 2.104 82 D HA -0.158 4.483 4.640 0.000 0.000 0.194 82 D C 1.894 178.129 176.300 -0.109 0.000 0.994 82 D CA 1.248 55.192 54.000 -0.092 0.000 0.830 82 D CB -0.183 40.577 40.800 -0.066 0.000 0.959 82 D HN 0.186 nan 8.370 nan 0.000 0.452 83 L N 0.038 121.167 121.223 -0.158 0.000 2.083 83 L HA -0.163 4.177 4.340 0.000 0.000 0.209 83 L C 2.373 179.142 176.870 -0.169 0.000 1.083 83 L CA 0.435 55.151 54.840 -0.206 0.000 0.752 83 L CB -0.335 41.442 42.059 -0.470 0.000 0.899 83 L HN 0.083 nan 8.230 nan 0.000 0.433 84 L N -0.056 121.045 121.223 -0.205 0.000 2.017 84 L HA -0.235 4.105 4.340 0.000 0.000 0.208 84 L C 1.907 178.632 176.870 -0.241 0.000 1.073 84 L CA 1.924 56.621 54.840 -0.238 0.000 0.745 84 L CB -0.675 41.287 42.059 -0.161 0.000 0.894 84 L HN 0.219 nan 8.230 nan 0.000 0.432 85 D N -0.407 119.906 120.400 -0.146 0.000 2.350 85 D HA -0.105 4.535 4.640 0.000 0.000 0.216 85 D C 1.605 177.847 176.300 -0.096 0.000 0.968 85 D CA 0.814 54.755 54.000 -0.099 0.000 0.894 85 D CB -0.064 40.693 40.800 -0.072 0.000 0.909 85 D HN 0.462 nan 8.370 nan 0.000 0.520 86 R N -0.605 119.826 120.500 -0.114 0.000 2.468 86 R HA 0.307 4.647 4.340 0.000 0.000 0.280 86 R C 0.858 177.036 176.300 -0.203 0.000 0.963 86 R CA 0.250 56.294 56.100 -0.093 0.000 1.083 86 R CB 0.775 31.065 30.300 -0.017 0.000 1.200 86 R HN 0.025 nan 8.270 nan 0.000 0.541 87 G N 1.366 109.933 108.800 -0.390 0.000 2.142 87 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 87 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 87 G C -0.657 173.676 174.900 -0.946 0.000 1.015 87 G CA -0.334 44.347 45.100 -0.699 0.000 0.716 87 G HN 0.469 nan 8.290 nan 0.000 0.508 88 H N -0.779 117.857 119.070 -0.722 0.000 2.690 88 H HA 0.548 5.104 4.556 0.000 0.000 0.289 88 H C 0.707 175.718 175.328 -0.528 0.000 1.089 88 H CA -0.397 55.373 56.048 -0.462 0.000 1.299 88 H CB 0.400 29.942 29.762 -0.366 0.000 1.405 88 H HN 0.202 nan 8.280 nan 0.000 0.463 89 F N 1.376 121.373 119.950 0.078 0.000 2.731 89 F HA 0.139 4.666 4.527 0.000 0.000 0.298 89 F C -0.077 175.759 175.800 0.060 0.000 1.106 89 F CA -0.238 57.789 58.000 0.045 0.000 1.329 89 F CB 0.566 39.573 39.000 0.012 0.000 1.100 89 F HN 0.319 nan 8.300 nan 0.000 0.592 90 L N 0.471 121.829 121.223 0.225 0.000 2.289 90 L HA 0.329 4.669 4.340 0.000 0.000 0.285 90 L C 0.547 177.511 176.870 0.158 0.000 1.049 90 L CA -0.594 54.347 54.840 0.169 0.000 0.804 90 L CB 1.081 43.231 42.059 0.152 0.000 1.195 90 L HN -0.156 nan 8.230 nan 0.000 0.428 91 S N 1.522 117.283 115.700 0.101 0.000 2.568 91 S HA 0.660 5.130 4.470 0.000 0.000 0.282 91 S C 0.425 175.052 174.600 0.045 0.000 1.338 91 S CA 0.311 58.550 58.200 0.065 0.000 1.045 91 S CB 0.719 63.930 63.200 0.017 0.000 0.873 91 S HN 1.000 nan 8.310 nan 0.000 0.516 92 G N 0.772 109.559 108.800 -0.022 0.000 2.324 92 G HA2 0.280 4.240 3.960 0.000 0.000 0.293 92 G HA3 0.280 4.240 3.960 0.000 0.000 0.293 92 G C -2.197 172.533 174.900 -0.284 0.000 1.297 92 G CA -1.163 43.862 45.100 -0.125 0.000 0.853 92 G HN 0.568 nan 8.290 nan 0.000 0.535 93 W N 0.819 121.982 121.300 -0.228 0.000 2.345 93 W HA 0.681 5.341 4.660 0.000 0.000 0.308 93 W C 0.379 176.658 176.519 -0.400 0.000 1.273 93 W CA 0.341 57.550 57.345 -0.227 0.000 1.243 93 W CB 0.776 30.116 29.460 -0.199 0.000 1.260 93 W HN 0.566 nan 8.180 nan 0.000 0.509 94 H N -0.101 118.987 119.070 0.030 0.000 2.865 94 H HA 0.394 4.950 4.556 0.000 0.000 0.372 94 H C -0.218 175.082 175.328 -0.046 0.000 1.173 94 H CA -1.020 54.999 56.048 -0.047 0.000 1.147 94 H CB 1.987 31.648 29.762 -0.168 0.000 1.805 94 H HN 0.175 nan 8.280 nan 0.000 0.553 95 T N 2.319 116.905 114.554 0.054 0.000 2.806 95 T HA 0.557 4.907 4.350 0.000 0.000 0.290 95 T C 0.026 174.659 174.700 -0.112 0.000 0.966 95 T CA -0.621 61.444 62.100 -0.059 0.000 1.060 95 T CB -0.229 68.575 68.868 -0.108 0.000 0.927 95 T HN 0.526 nan 8.240 nan 0.000 0.485 96 I N 1.583 122.046 120.570 -0.179 0.000 3.237 96 I HA 0.683 4.853 4.170 0.000 0.000 0.308 96 I C -1.544 174.346 176.117 -0.378 0.000 1.093 96 I CA -1.756 59.456 61.300 -0.147 0.000 1.001 96 I CB 1.809 39.773 38.000 -0.060 0.000 1.245 96 I HN 0.496 nan 8.210 nan 0.000 0.485 97 Y N 2.108 122.395 120.300 -0.021 0.000 2.376 97 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 97 Y C -0.063 175.824 175.900 -0.021 0.000 0.970 97 Y CA -0.590 57.499 58.100 -0.017 0.000 1.248 97 Y CB 1.373 39.822 38.460 -0.017 0.000 1.117 97 Y HN 0.370 nan 8.280 nan 0.000 0.476 98 L N 5.132 126.391 121.223 0.060 0.000 2.472 98 L HA 0.022 4.362 4.340 0.000 0.000 0.273 98 L C -1.227 175.672 176.870 0.048 0.000 1.254 98 L CA -1.148 53.711 54.840 0.031 0.000 0.823 98 L CB 0.241 42.304 42.059 0.007 0.000 1.096 98 L HN 0.409 nan 8.230 nan 0.000 0.521 99 P HA -0.154 nan 4.420 nan 0.000 0.218 99 P C 0.911 178.224 177.300 0.021 0.000 1.149 99 P CA 0.960 64.066 63.100 0.010 0.000 0.817 99 P CB 0.128 31.818 31.700 -0.017 0.000 0.785 100 D N -1.898 118.516 120.400 0.025 0.000 2.271 100 D HA -0.174 4.466 4.640 0.000 0.000 0.207 100 D C 0.649 176.981 176.300 0.053 0.000 0.983 100 D CA 0.765 54.786 54.000 0.036 0.000 0.878 100 D CB -0.594 40.228 40.800 0.038 0.000 0.920 100 D HN 0.034 nan 8.370 nan 0.000 0.479 101 C N -1.141 118.207 119.300 0.079 0.000 4.593 101 C HA -0.213 4.247 4.460 0.000 0.000 0.263 101 C C 0.675 175.775 174.990 0.183 0.000 1.378 101 C CA -0.063 59.038 59.018 0.138 0.000 1.666 101 C CB -2.180 25.608 27.740 0.081 0.000 1.603 101 C HN 0.421 nan 8.230 nan 0.000 0.704 102 R N 1.438 122.000 120.500 0.102 0.000 2.537 102 R HA 0.256 4.596 4.340 0.000 0.000 0.280 102 R C -2.126 174.162 176.300 -0.021 0.000 1.058 102 R CA -0.523 55.611 56.100 0.057 0.000 1.057 102 R CB 0.674 30.988 30.300 0.024 0.000 0.973 102 R HN 0.335 nan 8.270 nan 0.000 0.438 103 P HA 0.122 nan 4.420 nan 0.000 0.287 103 P C -1.050 176.092 177.300 -0.263 0.000 1.281 103 P CA -0.058 62.776 63.100 -0.443 0.000 0.781 103 P CB 0.882 32.345 31.700 -0.394 0.000 0.903 104 L N 3.330 124.392 121.223 -0.269 0.000 2.376 104 L HA 0.388 4.728 4.340 0.000 0.000 0.275 104 L C -0.496 176.311 176.870 -0.104 0.000 0.987 104 L CA -0.394 54.364 54.840 -0.137 0.000 0.828 104 L CB 1.783 43.789 42.059 -0.089 0.000 1.249 104 L HN 0.208 nan 8.230 nan 0.000 0.409 105 T N 4.735 119.259 114.554 -0.050 0.000 2.779 105 T HA 0.406 4.756 4.350 0.000 0.000 0.296 105 T C -0.040 174.762 174.700 0.170 0.000 0.938 105 T CA -0.213 61.913 62.100 0.043 0.000 1.119 105 T CB 0.803 69.690 68.868 0.032 0.000 0.891 105 T HN 0.482 nan 8.240 nan 0.000 0.526 106 V N 2.065 122.061 119.914 0.137 0.000 3.102 106 V HA 0.767 4.887 4.120 0.000 0.000 0.312 106 V C -0.735 175.114 176.094 -0.409 0.000 1.135 106 V CA -1.511 60.769 62.300 -0.034 0.000 1.022 106 V CB 1.875 33.658 31.823 -0.067 0.000 1.056 106 V HN 0.591 nan 8.190 nan 0.000 0.436 107 L N 3.064 123.696 121.223 -0.985 0.000 2.278 107 L HA 0.603 4.943 4.340 0.000 0.000 0.287 107 L C -0.138 176.487 176.870 -0.408 0.000 1.072 107 L CA 0.218 54.382 54.840 -1.127 0.000 0.819 107 L CB -0.087 41.148 42.059 -1.373 0.000 1.176 107 L HN 0.934 nan 8.230 nan 0.000 0.435 108 c N 3.939 122.398 118.600 -0.235 0.000 2.307 108 c HA 0.353 4.923 4.570 0.000 0.000 0.340 108 c C 0.132 174.199 174.090 -0.037 0.000 1.275 108 c CA -0.816 55.470 56.329 -0.071 0.000 1.811 108 c CB 0.419 42.916 42.510 -0.022 0.000 2.372 108 c HN 0.717 nan 8.230 nan 0.000 0.531 109 D N 3.612 124.032 120.400 0.033 0.000 2.396 109 D HA 0.242 4.882 4.640 0.000 0.000 0.225 109 D C 0.526 176.901 176.300 0.124 0.000 1.121 109 D CA -0.322 53.716 54.000 0.064 0.000 0.853 109 D CB 0.731 41.569 40.800 0.063 0.000 1.043 109 D HN 0.339 nan 8.370 nan 0.000 0.500 110 M N 2.258 121.904 119.600 0.078 0.000 2.495 110 M HA 0.062 4.542 4.480 0.000 0.000 0.237 110 M C 0.834 177.193 176.300 0.098 0.000 1.131 110 M CA 0.138 55.486 55.300 0.079 0.000 1.032 110 M CB -0.058 32.587 32.600 0.074 0.000 1.513 110 M HN 0.336 nan 8.290 nan 0.000 0.488 111 D N 0.113 120.563 120.400 0.084 0.000 2.725 111 D HA 0.056 4.696 4.640 0.000 0.000 0.269 111 D C -0.036 176.286 176.300 0.037 0.000 1.018 111 D CA 0.786 54.813 54.000 0.045 0.000 0.956 111 D CB 0.498 41.298 40.800 -0.000 0.000 1.141 111 D HN 0.097 nan 8.370 nan 0.000 0.478 112 T N 1.829 116.402 114.554 0.031 0.000 2.928 112 T HA 0.005 4.355 4.350 0.000 0.000 0.305 112 T C -0.000 174.786 174.700 0.144 0.000 1.035 112 T CA 0.163 62.249 62.100 -0.024 0.000 1.145 112 T CB 0.492 69.251 68.868 -0.181 0.000 0.963 112 T HN 0.153 nan 8.240 nan 0.000 0.545 113 D N 1.715 122.140 120.400 0.043 0.000 2.755 113 D HA -0.217 4.423 4.640 0.000 0.000 0.227 113 D C 1.252 177.675 176.300 0.205 0.000 1.211 113 D CA 1.861 55.931 54.000 0.117 0.000 0.663 113 D CB -1.328 39.552 40.800 0.134 0.000 0.983 113 D HN 1.130 nan 8.370 nan 0.000 0.407 114 G N -0.772 108.090 108.800 0.103 0.000 2.225 114 G HA2 0.033 3.993 3.960 0.000 0.000 0.254 114 G HA3 0.033 3.993 3.960 0.000 0.000 0.254 114 G C 1.380 176.301 174.900 0.036 0.000 0.988 114 G CA 0.741 45.872 45.100 0.052 0.000 0.625 114 G HN 1.910 nan 8.290 nan 0.000 0.527 115 G N -1.166 107.702 108.800 0.112 0.000 2.828 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.463 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.463 115 G C 1.478 176.290 174.900 -0.147 0.000 1.394 115 G CA 1.226 46.375 45.100 0.083 0.000 0.862 115 G HN 2.577 nan 8.290 nan 0.000 0.540 116 G N -2.364 106.368 108.800 -0.114 0.000 2.132 116 G HA2 -0.113 3.847 3.960 0.000 0.000 0.234 116 G HA3 -0.113 3.847 3.960 0.000 0.000 0.234 116 G C 0.293 175.031 174.900 -0.270 0.000 0.989 116 G CA 0.876 45.841 45.100 -0.224 0.000 0.676 116 G HN 1.536 nan 8.290 nan 0.000 0.522 117 W N 0.519 121.787 121.300 -0.052 0.000 2.376 117 W HA 0.611 5.271 4.660 0.000 0.000 0.322 117 W C 0.569 177.057 176.519 -0.052 0.000 1.160 117 W CA -0.395 56.925 57.345 -0.041 0.000 1.218 117 W CB 1.171 30.603 29.460 -0.047 0.000 1.205 117 W HN 0.036 nan 8.180 nan 0.000 0.559 118 T N 2.981 117.668 114.554 0.220 0.000 2.733 118 T HA 0.333 4.683 4.350 0.000 0.000 0.294 118 T C -0.248 174.546 174.700 0.157 0.000 0.956 118 T CA -0.611 61.562 62.100 0.122 0.000 0.987 118 T CB 0.434 69.356 68.868 0.089 0.000 0.920 118 T HN 0.089 nan 8.240 nan 0.000 0.470 119 V N 5.659 125.610 119.914 0.060 0.000 2.461 119 V HA 0.263 4.383 4.120 0.000 0.000 0.275 119 V C 0.600 176.776 176.094 0.136 0.000 1.047 119 V CA -0.272 62.036 62.300 0.015 0.000 0.955 119 V CB 0.118 31.930 31.823 -0.019 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.471 120 F N 1.216 121.158 119.950 -0.013 0.000 2.728 120 F HA 0.497 5.024 4.527 0.000 0.000 0.314 120 F C 0.448 176.091 175.800 -0.261 0.000 1.094 120 F CA -0.163 57.788 58.000 -0.080 0.000 1.217 120 F CB 0.398 39.264 39.000 -0.224 0.000 1.056 120 F HN 0.433 nan 8.300 nan 0.000 0.577 121 Q N 1.948 121.342 119.800 -0.676 0.000 2.289 121 Q HA 0.465 4.805 4.340 0.000 0.000 0.270 121 Q C -1.706 173.919 176.000 -0.624 0.000 1.038 121 Q CA -0.573 54.922 55.803 -0.513 0.000 0.812 121 Q CB 2.938 31.583 28.738 -0.154 0.000 1.300 121 Q HN 0.536 nan 8.270 nan 0.000 0.427 122 R N 2.691 122.766 120.500 -0.709 0.000 2.533 122 R HA 0.497 4.837 4.340 0.000 0.000 0.288 122 R C -1.360 174.810 176.300 -0.216 0.000 1.039 122 R CA -0.491 55.329 56.100 -0.466 0.000 0.909 122 R CB 1.131 31.122 30.300 -0.515 0.000 1.195 122 R HN 0.478 nan 8.270 nan 0.000 0.438 123 R N 3.633 124.047 120.500 -0.143 0.000 2.534 123 R HA 0.412 4.752 4.340 0.000 0.000 0.301 123 R C -0.589 175.735 176.300 0.040 0.000 0.961 123 R CA -0.663 55.403 56.100 -0.057 0.000 0.871 123 R CB 2.002 32.261 30.300 -0.068 0.000 1.170 123 R HN 0.500 nan 8.270 nan 0.000 0.446 124 V N 1.024 120.964 119.914 0.044 0.000 3.245 124 V HA -0.014 4.106 4.120 0.000 0.000 0.246 124 V C -0.207 175.878 176.094 -0.014 0.000 1.487 124 V CA 1.237 63.563 62.300 0.044 0.000 1.154 124 V CB 0.673 32.513 31.823 0.028 0.000 0.971 124 V HN 0.873 nan 8.190 nan 0.000 0.443 125 D N -1.524 118.690 120.400 -0.311 0.000 2.480 125 D HA 0.239 4.879 4.640 0.000 0.000 0.276 125 D C 1.271 177.053 176.300 -0.863 0.000 1.294 125 D CA 0.859 54.593 54.000 -0.443 0.000 0.829 125 D CB 0.321 41.039 40.800 -0.138 0.000 1.242 125 D HN 0.731 nan 8.370 nan 0.000 0.513 126 G N 0.822 108.948 108.800 -1.124 0.000 2.143 126 G HA2 -0.343 3.617 3.960 0.000 0.000 0.249 126 G HA3 -0.343 3.617 3.960 0.000 0.000 0.249 126 G C 1.142 175.938 174.900 -0.175 0.000 0.981 126 G CA 0.968 45.642 45.100 -0.712 0.000 0.665 126 G HN 0.861 nan 8.290 nan 0.000 0.528 127 S N -1.748 113.890 115.700 -0.105 0.000 2.461 127 S HA 0.400 4.870 4.470 0.000 0.000 0.228 127 S C 0.885 175.537 174.600 0.086 0.000 1.005 127 S CA 0.958 59.161 58.200 0.006 0.000 0.942 127 S CB 0.537 63.745 63.200 0.014 0.000 0.776 127 S HN 0.916 nan 8.310 nan 0.000 0.514 128 V N 2.377 122.395 119.914 0.173 0.000 2.513 128 V HA 0.415 4.535 4.120 0.000 0.000 0.299 128 V C -0.637 175.668 176.094 0.351 0.000 1.035 128 V CA -0.983 61.469 62.300 0.253 0.000 0.889 128 V CB 1.644 33.666 31.823 0.332 0.000 0.988 128 V HN 0.221 nan 8.190 nan 0.000 0.440 129 D N 2.302 122.830 120.400 0.213 0.000 2.343 129 D HA 0.239 4.879 4.640 0.000 0.000 0.255 129 D C 0.066 176.470 176.300 0.173 0.000 1.187 129 D CA 0.124 54.251 54.000 0.212 0.000 0.875 129 D CB 0.824 41.675 40.800 0.085 0.000 1.136 129 D HN 0.371 nan 8.370 nan 0.000 0.469 130 F N 2.528 122.605 119.950 0.212 0.000 2.695 130 F HA 0.121 4.648 4.527 0.000 0.000 0.303 130 F C 0.350 176.329 175.800 0.298 0.000 1.091 130 F CA -0.420 57.762 58.000 0.303 0.000 1.300 130 F CB -0.053 39.194 39.000 0.412 0.000 1.071 130 F HN 0.398 nan 8.300 nan 0.000 0.578 131 Y N 3.428 123.843 120.300 0.191 0.000 2.636 131 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 131 Y C 0.096 176.023 175.900 0.045 0.000 1.286 131 Y CA -0.848 57.334 58.100 0.137 0.000 1.688 131 Y CB -0.684 37.834 38.460 0.098 0.000 1.662 131 Y HN -0.148 nan 8.280 nan 0.000 0.465 132 R N 1.925 122.387 120.500 -0.062 0.000 2.888 132 R HA 0.286 4.626 4.340 0.000 0.000 0.266 132 R C -0.518 175.768 176.300 -0.024 0.000 1.020 132 R CA -0.903 55.083 56.100 -0.192 0.000 0.963 132 R CB 0.956 30.928 30.300 -0.546 0.000 1.197 132 R HN 0.571 nan 8.270 nan 0.000 0.481 133 D N -0.655 119.724 120.400 -0.036 0.000 2.411 133 D HA -0.033 4.607 4.640 0.000 0.000 0.251 133 D C 0.995 177.450 176.300 0.259 0.000 1.201 133 D CA -0.577 53.475 54.000 0.086 0.000 0.996 133 D CB 0.599 41.431 40.800 0.054 0.000 1.101 133 D HN 0.501 nan 8.370 nan 0.000 0.504 134 W N 0.466 121.835 121.300 0.115 0.000 2.318 134 W HA -0.273 4.387 4.660 0.000 0.000 0.313 134 W C 1.796 178.444 176.519 0.214 0.000 1.221 134 W CA 2.404 59.864 57.345 0.191 0.000 1.266 134 W CB -0.456 29.092 29.460 0.146 0.000 1.150 134 W HN 0.536 nan 8.180 nan 0.000 0.496 135 A N 0.234 123.248 122.820 0.323 0.000 1.933 135 A HA -0.197 4.123 4.320 0.000 0.000 0.218 135 A C 1.924 179.571 177.584 0.104 0.000 1.175 135 A CA 2.465 54.624 52.037 0.203 0.000 0.628 135 A CB -1.210 17.897 19.000 0.178 0.000 0.814 135 A HN 0.318 nan 8.150 nan 0.000 0.444 136 T N -1.602 112.997 114.554 0.076 0.000 2.812 136 T HA -0.101 4.250 4.350 0.000 0.000 0.264 136 T C 1.696 176.448 174.700 0.088 0.000 1.042 136 T CA 1.514 63.619 62.100 0.009 0.000 1.140 136 T CB -0.413 68.337 68.868 -0.196 0.000 0.870 136 T HN 0.535 nan 8.240 nan 0.000 0.445 137 Y N 1.576 121.903 120.300 0.045 0.000 2.352 137 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 137 Y C 2.505 178.377 175.900 -0.047 0.000 1.136 137 Y CA 1.005 59.129 58.100 0.039 0.000 1.227 137 Y CB -0.081 38.300 38.460 -0.133 0.000 0.991 137 Y HN 0.091 nan 8.280 nan 0.000 0.545 138 K N 0.793 121.170 120.400 -0.039 0.000 2.057 138 K HA -0.237 4.083 4.320 0.000 0.000 0.206 138 K C 1.859 178.468 176.600 0.015 0.000 1.050 138 K CA 1.910 58.138 56.287 -0.098 0.000 0.935 138 K CB -0.100 32.384 32.500 -0.027 0.000 0.715 138 K HN 0.538 nan 8.250 nan 0.000 0.439 139 Q N -0.605 119.239 119.800 0.072 0.000 2.402 139 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 139 Q C 0.301 176.352 176.000 0.086 0.000 0.919 139 Q CA 0.406 56.252 55.803 0.072 0.000 0.923 139 Q CB 0.571 29.351 28.738 0.070 0.000 1.048 139 Q HN 0.282 nan 8.270 nan 0.000 0.515 140 G N 1.053 109.951 108.800 0.164 0.000 2.675 140 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 140 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 140 G C -0.689 174.322 174.900 0.185 0.000 1.215 140 G CA -0.446 44.744 45.100 0.150 0.000 0.777 140 G HN 0.570 nan 8.290 nan 0.000 0.638 141 F N -1.015 118.947 119.950 0.019 0.000 2.741 141 F HA 0.930 5.457 4.527 0.000 0.000 0.313 141 F C 0.751 176.547 175.800 -0.006 0.000 1.153 141 F CA 0.023 57.986 58.000 -0.063 0.000 0.931 141 F CB 1.062 39.944 39.000 -0.196 0.000 1.335 141 F HN 2.486 nan 8.300 nan 0.000 0.460 142 G N 0.709 109.631 108.800 0.203 0.000 2.418 142 G HA2 0.389 4.349 3.960 0.000 0.000 0.206 142 G HA3 0.389 4.349 3.960 0.000 0.000 0.206 142 G C -1.186 173.773 174.900 0.098 0.000 1.202 142 G CA -0.327 44.875 45.100 0.170 0.000 1.061 142 G HN 1.858 nan 8.290 nan 0.000 0.563 143 S N -1.132 114.649 115.700 0.135 0.000 2.548 143 S HA 0.629 5.099 4.470 0.000 0.000 0.276 143 S C 1.097 175.675 174.600 -0.036 0.000 1.129 143 S CA 0.124 58.330 58.200 0.010 0.000 0.931 143 S CB 1.694 64.923 63.200 0.047 0.000 1.068 143 S HN 0.789 nan 8.310 nan 0.000 0.480 144 R N 2.109 122.386 120.500 -0.371 0.000 2.237 144 R HA 0.011 4.351 4.340 0.000 0.000 0.219 144 R C 0.891 177.148 176.300 -0.071 0.000 1.080 144 R CA 0.763 56.474 56.100 -0.649 0.000 0.995 144 R CB -0.322 29.085 30.300 -1.488 0.000 0.875 144 R HN 0.469 nan 8.270 nan 0.000 0.462 145 L N -0.997 120.211 121.223 -0.025 0.000 2.418 145 L HA 0.099 4.439 4.340 0.000 0.000 0.218 145 L C 1.435 178.394 176.870 0.147 0.000 1.125 145 L CA 1.238 56.114 54.840 0.060 0.000 0.835 145 L CB -0.254 41.811 42.059 0.010 0.000 0.953 145 L HN 0.247 nan 8.230 nan 0.000 0.454 146 G N -1.919 107.006 108.800 0.208 0.000 3.551 146 G HA2 0.186 4.146 3.960 0.000 0.000 0.174 146 G HA3 0.186 4.146 3.960 0.000 0.000 0.174 146 G C -0.674 174.425 174.900 0.333 0.000 1.280 146 G CA -0.441 44.791 45.100 0.220 0.000 1.236 146 G HN 0.128 nan 8.290 nan 0.000 0.731 147 E N 0.214 120.586 120.200 0.286 0.000 2.313 147 E HA 0.563 4.913 4.350 0.000 0.000 0.272 147 E C -1.027 175.846 176.600 0.455 0.000 1.038 147 E CA -0.266 56.326 56.400 0.319 0.000 0.863 147 E CB 1.554 31.460 29.700 0.343 0.000 1.060 147 E HN 0.459 nan 8.360 nan 0.000 0.402 148 F N -1.115 119.022 119.950 0.313 0.000 2.773 148 F HA 0.495 5.022 4.527 0.000 0.000 0.314 148 F C -2.029 173.826 175.800 0.091 0.000 1.160 148 F CA -1.278 56.768 58.000 0.078 0.000 0.920 148 F CB 1.218 40.269 39.000 0.086 0.000 1.323 148 F HN 0.521 nan 8.300 nan 0.000 0.457 149 W N 5.352 126.416 121.300 -0.393 0.000 2.619 149 W HA 0.385 5.045 4.660 0.000 0.000 0.327 149 W C -0.406 176.091 176.519 -0.038 0.000 1.027 149 W CA -0.888 56.272 57.345 -0.309 0.000 1.233 149 W CB 2.091 31.003 29.460 -0.913 0.000 1.370 149 W HN 0.861 nan 8.180 nan 0.000 0.453 150 L N 4.689 125.792 121.223 -0.200 0.000 2.187 150 L HA 0.007 4.348 4.340 0.000 0.000 0.213 150 L C 0.961 177.728 176.870 -0.171 0.000 1.100 150 L CA 2.189 56.981 54.840 -0.080 0.000 0.765 150 L CB -0.386 41.649 42.059 -0.040 0.000 0.904 150 L HN 0.742 nan 8.230 nan 0.000 0.437 151 G N -1.084 107.511 108.800 -0.342 0.000 3.055 151 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 151 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 151 G C -0.049 174.759 174.900 -0.153 0.000 1.212 151 G CA -0.232 44.848 45.100 -0.033 0.000 0.822 151 G HN 0.068 nan 8.290 nan 0.000 0.610 152 N N 0.845 119.455 118.700 -0.151 0.000 2.166 152 N HA -0.093 4.647 4.740 0.000 0.000 0.186 152 N C 1.680 176.938 175.510 -0.420 0.000 1.019 152 N CA 1.599 54.293 53.050 -0.593 0.000 0.856 152 N CB -0.089 37.435 38.487 -1.606 0.000 0.993 152 N HN 0.659 nan 8.380 nan 0.000 0.426 153 D N 0.981 121.273 120.400 -0.180 0.000 2.092 153 D HA -0.096 4.544 4.640 0.000 0.000 0.193 153 D C 1.539 177.872 176.300 0.055 0.000 0.994 153 D CA 0.864 54.908 54.000 0.073 0.000 0.828 153 D CB -0.433 40.429 40.800 0.103 0.000 0.963 153 D HN 0.223 nan 8.370 nan 0.000 0.450 154 N N 0.637 119.322 118.700 -0.024 0.000 2.104 154 N HA -0.100 4.640 4.740 0.000 0.000 0.190 154 N C 2.140 177.601 175.510 -0.080 0.000 1.024 154 N CA 0.489 53.514 53.050 -0.042 0.000 0.853 154 N CB -0.324 38.126 38.487 -0.061 0.000 1.008 154 N HN 0.307 nan 8.380 nan 0.000 0.424 155 I N 0.552 121.029 120.570 -0.155 0.000 2.226 155 I HA -0.267 3.903 4.170 0.000 0.000 0.245 155 I C 2.475 178.511 176.117 -0.134 0.000 1.100 155 I CA 1.075 62.237 61.300 -0.230 0.000 1.374 155 I CB -0.421 37.333 38.000 -0.410 0.000 1.057 155 I HN 0.316 nan 8.210 nan 0.000 0.413 156 H N 1.628 120.624 119.070 -0.124 0.000 2.321 156 H HA -0.156 4.401 4.556 0.000 0.000 0.300 156 H C 2.240 177.543 175.328 -0.041 0.000 1.087 156 H CA 1.741 57.758 56.048 -0.051 0.000 1.319 156 H CB 0.209 30.015 29.762 0.074 0.000 1.379 156 H HN 0.312 nan 8.280 nan 0.000 0.501 157 A N 0.998 123.758 122.820 -0.100 0.000 1.940 157 A HA -0.145 4.175 4.320 0.000 0.000 0.219 157 A C 2.631 180.125 177.584 -0.149 0.000 1.176 157 A CA 1.455 53.414 52.037 -0.131 0.000 0.631 157 A CB -0.812 18.181 19.000 -0.013 0.000 0.814 157 A HN 0.441 nan 8.150 nan 0.000 0.446 158 L N -0.659 120.491 121.223 -0.122 0.000 2.240 158 L HA -0.049 4.291 4.340 0.000 0.000 0.211 158 L C 2.381 179.192 176.870 -0.099 0.000 1.106 158 L CA 1.724 56.511 54.840 -0.088 0.000 0.793 158 L CB 0.045 42.071 42.059 -0.055 0.000 0.927 158 L HN 0.606 nan 8.230 nan 0.000 0.446 159 T N -4.012 110.448 114.554 -0.156 0.000 3.054 159 T HA 0.473 4.824 4.350 0.000 0.000 0.255 159 T C 0.595 175.182 174.700 -0.189 0.000 1.035 159 T CA 0.166 62.179 62.100 -0.146 0.000 0.941 159 T CB 0.216 68.971 68.868 -0.188 0.000 1.026 159 T HN 0.117 nan 8.240 nan 0.000 0.533 160 A N 1.155 123.819 122.820 -0.260 0.000 2.336 160 A HA 0.640 4.961 4.320 0.000 0.000 0.291 160 A C 0.124 177.627 177.584 -0.134 0.000 1.266 160 A CA -0.732 51.171 52.037 -0.223 0.000 0.891 160 A CB 0.001 18.789 19.000 -0.352 0.000 1.366 160 A HN 0.426 nan 8.150 nan 0.000 0.507 161 Q N -1.234 118.511 119.800 -0.093 0.000 2.407 161 Q HA 0.033 4.373 4.340 0.000 0.000 0.367 161 Q C 0.308 176.278 176.000 -0.050 0.000 1.337 161 Q CA 1.374 57.142 55.803 -0.058 0.000 1.105 161 Q CB -1.634 27.073 28.738 -0.052 0.000 1.242 161 Q HN 2.324 nan 8.270 nan 0.000 0.311 162 G N -0.496 108.280 108.800 -0.040 0.000 2.408 162 G HA2 0.157 4.117 3.960 0.000 0.000 0.682 162 G HA3 0.157 4.117 3.960 0.000 0.000 0.682 162 G C -0.885 173.999 174.900 -0.027 0.000 1.303 162 G CA -0.605 44.477 45.100 -0.031 0.000 0.966 162 G HN 0.686 nan 8.290 nan 0.000 0.560 163 T N -1.004 113.542 114.554 -0.013 0.000 2.890 163 T HA 0.725 5.075 4.350 0.000 0.000 0.295 163 T C -0.230 174.486 174.700 0.027 0.000 0.993 163 T CA -0.115 61.988 62.100 0.005 0.000 0.979 163 T CB 1.523 70.399 68.868 0.013 0.000 0.967 163 T HN 1.203 nan 8.240 nan 0.000 0.441 164 S N 2.684 118.421 115.700 0.061 0.000 2.525 164 S HA 0.503 4.973 4.470 0.000 0.000 0.290 164 S C 0.169 174.880 174.600 0.185 0.000 1.152 164 S CA -1.273 56.988 58.200 0.103 0.000 1.072 164 S CB 1.017 64.297 63.200 0.133 0.000 1.027 164 S HN 0.872 nan 8.310 nan 0.000 0.500 165 E N 1.183 121.495 120.200 0.185 0.000 2.349 165 E HA 0.540 4.890 4.350 0.000 0.000 0.262 165 E C -0.899 175.947 176.600 0.411 0.000 1.088 165 E CA -0.919 55.649 56.400 0.281 0.000 0.899 165 E CB 0.579 30.428 29.700 0.248 0.000 1.044 165 E HN 0.363 nan 8.360 nan 0.000 0.420 166 L N 1.278 122.729 121.223 0.380 0.000 2.329 166 L HA 0.457 4.797 4.340 0.000 0.000 0.279 166 L C -0.862 176.130 176.870 0.204 0.000 1.014 166 L CA -0.554 54.436 54.840 0.250 0.000 0.814 166 L CB 1.571 43.641 42.059 0.018 0.000 1.257 166 L HN 0.639 nan 8.230 nan 0.000 0.424 167 R N 2.692 123.164 120.500 -0.046 0.000 2.513 167 R HA 0.586 4.926 4.340 0.000 0.000 0.301 167 R C -1.280 174.863 176.300 -0.261 0.000 0.968 167 R CA -0.409 55.531 56.100 -0.267 0.000 0.872 167 R CB 1.612 31.361 30.300 -0.919 0.000 1.177 167 R HN 0.760 nan 8.270 nan 0.000 0.444 168 T N 3.435 117.889 114.554 -0.167 0.000 2.758 168 T HA 0.259 4.609 4.350 0.000 0.000 0.285 168 T C -1.132 173.378 174.700 -0.318 0.000 0.981 168 T CA -0.530 61.403 62.100 -0.279 0.000 0.965 168 T CB 1.074 69.729 68.868 -0.355 0.000 0.927 168 T HN 0.443 nan 8.240 nan 0.000 0.448 169 D N 2.808 123.021 120.400 -0.312 0.000 2.256 169 D HA 0.637 5.277 4.640 0.000 0.000 0.246 169 D C -0.475 175.623 176.300 -0.337 0.000 1.042 169 D CA -0.304 53.555 54.000 -0.236 0.000 0.841 169 D CB 1.420 42.194 40.800 -0.043 0.000 1.223 169 D HN 0.316 nan 8.370 nan 0.000 0.470 170 L N 1.034 121.993 121.223 -0.441 0.000 2.401 170 L HA 0.687 5.027 4.340 0.000 0.000 0.266 170 L C -0.982 175.728 176.870 -0.268 0.000 0.991 170 L CA -1.126 53.373 54.840 -0.569 0.000 0.818 170 L CB 2.276 43.573 42.059 -1.270 0.000 1.321 170 L HN 0.011 nan 8.230 nan 0.000 0.413 171 V N 0.308 120.181 119.914 -0.070 0.000 2.577 171 V HA 0.312 4.432 4.120 0.000 0.000 0.303 171 V C -0.703 175.524 176.094 0.222 0.000 1.042 171 V CA -0.821 61.535 62.300 0.095 0.000 0.872 171 V CB 1.795 33.644 31.823 0.044 0.000 0.998 171 V HN 0.861 nan 8.190 nan 0.000 0.423 172 D N 2.512 123.083 120.400 0.286 0.000 2.433 172 D HA 0.243 4.883 4.640 0.000 0.000 0.255 172 D C 0.601 176.977 176.300 0.127 0.000 1.226 172 D CA -0.397 53.792 54.000 0.314 0.000 1.015 172 D CB 0.625 41.543 40.800 0.197 0.000 1.091 172 D HN 0.262 nan 8.370 nan 0.000 0.527 173 F N -0.789 119.320 119.950 0.265 0.000 2.558 173 F HA 0.019 4.546 4.527 0.000 0.000 0.298 173 F C 1.855 177.729 175.800 0.124 0.000 1.119 173 F CA 0.564 58.661 58.000 0.162 0.000 1.451 173 F CB -0.066 39.006 39.000 0.120 0.000 1.091 173 F HN 0.443 nan 8.300 nan 0.000 0.563 174 E N -0.881 119.468 120.200 0.248 0.000 2.419 174 E HA -0.008 4.342 4.350 0.000 0.000 0.190 174 E C -0.303 176.354 176.600 0.095 0.000 1.040 174 E CA 0.405 56.894 56.400 0.147 0.000 0.900 174 E CB -0.342 29.424 29.700 0.111 0.000 1.054 174 E HN 0.238 nan 8.360 nan 0.000 0.462 175 D N 0.298 120.750 120.400 0.086 0.000 3.046 175 D HA -0.146 4.494 4.640 0.000 0.000 0.210 175 D C -0.457 175.888 176.300 0.075 0.000 1.124 175 D CA 0.855 54.891 54.000 0.060 0.000 0.986 175 D CB -1.398 39.429 40.800 0.046 0.000 1.118 175 D HN 0.294 nan 8.370 nan 0.000 0.416 176 N N -0.038 118.711 118.700 0.082 0.000 2.453 176 N HA 0.263 5.003 4.740 0.000 0.000 0.253 176 N C -0.259 175.339 175.510 0.148 0.000 1.252 176 N CA 0.140 53.246 53.050 0.094 0.000 0.917 176 N CB 0.207 38.725 38.487 0.052 0.000 1.117 176 N HN 0.219 nan 8.380 nan 0.000 0.442 177 Y N 0.096 120.401 120.300 0.009 0.000 2.376 177 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 177 Y C -0.909 175.000 175.900 0.016 0.000 0.965 177 Y CA -0.566 57.530 58.100 -0.007 0.000 1.078 177 Y CB 1.018 39.462 38.460 -0.026 0.000 1.193 177 Y HN 0.453 nan 8.280 nan 0.000 0.452 178 Q N 5.834 125.175 119.800 -0.765 0.000 2.456 178 Q HA 0.631 4.971 4.340 0.000 0.000 0.283 178 Q C -1.733 173.806 176.000 -0.768 0.000 1.084 178 Q CA -1.026 54.384 55.803 -0.656 0.000 0.801 178 Q CB 3.335 31.848 28.738 -0.375 0.000 1.434 178 Q HN 0.717 nan 8.270 nan 0.000 0.419 179 F N -1.422 118.101 119.950 -0.711 0.000 2.779 179 F HA 0.928 5.455 4.527 0.000 0.000 0.316 179 F C -2.066 173.523 175.800 -0.352 0.000 1.164 179 F CA -1.030 56.624 58.000 -0.576 0.000 0.924 179 F CB 1.081 39.783 39.000 -0.497 0.000 1.348 179 F HN 0.609 nan 8.300 nan 0.000 0.467 180 A N 1.878 124.515 122.820 -0.304 0.000 2.547 180 A HA 0.728 5.048 4.320 0.000 0.000 0.297 180 A C -1.831 175.705 177.584 -0.080 0.000 1.056 180 A CA -0.887 51.006 52.037 -0.239 0.000 0.688 180 A CB 2.019 21.065 19.000 0.077 0.000 1.282 180 A HN 0.778 nan 8.150 nan 0.000 0.400 181 K N 0.884 121.099 120.400 -0.309 0.000 2.371 181 K HA 0.640 4.960 4.320 0.000 0.000 0.251 181 K C -1.989 174.345 176.600 -0.442 0.000 0.934 181 K CA -0.378 55.807 56.287 -0.170 0.000 0.798 181 K CB 1.945 34.408 32.500 -0.061 0.000 1.204 181 K HN 0.676 nan 8.250 nan 0.000 0.427 182 Y N 0.705 121.056 120.300 0.085 0.000 2.462 182 Y HA 0.339 4.889 4.550 0.000 0.000 0.346 182 Y C 1.229 177.205 175.900 0.127 0.000 0.976 182 Y CA -0.863 57.309 58.100 0.120 0.000 1.044 182 Y CB 1.811 40.387 38.460 0.193 0.000 1.230 182 Y HN 0.465 nan 8.280 nan 0.000 0.455 183 R N 0.742 121.380 120.500 0.230 0.000 2.148 183 R HA -0.002 4.338 4.340 0.000 0.000 0.227 183 R C -0.164 176.243 176.300 0.178 0.000 1.103 183 R CA 1.218 57.415 56.100 0.162 0.000 0.983 183 R CB 0.142 30.504 30.300 0.104 0.000 0.874 183 R HN 0.717 nan 8.270 nan 0.000 0.451 184 S N -1.463 114.368 115.700 0.218 0.000 2.579 184 S HA 0.566 5.036 4.470 0.000 0.000 0.272 184 S C -1.134 173.626 174.600 0.267 0.000 1.141 184 S CA -0.986 57.332 58.200 0.197 0.000 0.843 184 S CB 2.183 65.451 63.200 0.113 0.000 1.122 184 S HN 0.140 nan 8.310 nan 0.000 0.468 185 F N 1.147 121.123 119.950 0.043 0.000 2.604 185 F HA 0.762 5.289 4.527 0.000 0.000 0.316 185 F C -1.251 174.521 175.800 -0.047 0.000 1.136 185 F CA -0.324 57.668 58.000 -0.014 0.000 0.989 185 F CB 1.520 40.535 39.000 0.024 0.000 1.258 185 F HN 1.073 nan 8.300 nan 0.000 0.451 186 K N 5.538 125.421 120.400 -0.862 0.000 2.546 186 K HA 0.715 5.035 4.320 0.000 0.000 0.264 186 K C -2.178 173.963 176.600 -0.766 0.000 0.937 186 K CA -0.837 54.999 56.287 -0.750 0.000 0.833 186 K CB 2.392 34.707 32.500 -0.308 0.000 1.378 186 K HN 0.788 nan 8.250 nan 0.000 0.432 187 V N 0.689 120.303 119.914 -0.500 0.000 2.495 187 V HA 0.875 4.995 4.120 0.000 0.000 0.298 187 V C 0.111 176.293 176.094 0.146 0.000 1.031 187 V CA -0.344 61.863 62.300 -0.155 0.000 0.871 187 V CB 0.959 32.783 31.823 0.001 0.000 0.988 187 V HN 0.990 nan 8.190 nan 0.000 0.432 188 A N 4.298 127.202 122.820 0.140 0.000 2.325 188 A HA 0.496 4.816 4.320 0.000 0.000 0.260 188 A C 0.439 178.005 177.584 -0.031 0.000 1.133 188 A CA 0.284 52.400 52.037 0.130 0.000 0.801 188 A CB -0.059 18.973 19.000 0.053 0.000 1.092 188 A HN 1.185 nan 8.150 nan 0.000 0.504 189 D N -1.148 119.021 120.400 -0.384 0.000 2.478 189 D HA 0.062 4.702 4.640 0.000 0.000 0.269 189 D C 0.796 176.761 176.300 -0.559 0.000 1.232 189 D CA -0.029 53.573 54.000 -0.663 0.000 1.059 189 D CB 0.180 40.548 40.800 -0.719 0.000 1.104 189 D HN 0.673 nan 8.370 nan 0.000 0.566 190 E N -0.490 119.305 120.200 -0.675 0.000 2.085 190 E HA -0.209 4.141 4.350 0.000 0.000 0.194 190 E C 1.991 178.417 176.600 -0.290 0.000 0.994 190 E CA 1.384 57.337 56.400 -0.746 0.000 0.801 190 E CB -0.335 29.182 29.700 -0.304 0.000 0.743 190 E HN 0.530 nan 8.360 nan 0.000 0.453 191 A N 0.687 123.395 122.820 -0.186 0.000 1.978 191 A HA -0.215 4.105 4.320 0.000 0.000 0.220 191 A C 1.876 179.412 177.584 -0.079 0.000 1.170 191 A CA 1.673 53.651 52.037 -0.099 0.000 0.636 191 A CB -0.340 18.617 19.000 -0.072 0.000 0.810 191 A HN 0.345 nan 8.150 nan 0.000 0.448 192 E N -0.705 119.437 120.200 -0.097 0.000 2.451 192 E HA 0.086 4.436 4.350 0.000 0.000 0.194 192 E C -0.520 176.094 176.600 0.024 0.000 1.027 192 E CA -0.232 56.150 56.400 -0.030 0.000 0.914 192 E CB 0.028 29.717 29.700 -0.018 0.000 1.054 192 E HN 0.227 nan 8.360 nan 0.000 0.461 193 K N -0.172 120.230 120.400 0.003 0.000 3.117 193 K HA -0.241 4.079 4.320 0.000 0.000 0.269 193 K C -0.927 175.883 176.600 0.351 0.000 1.098 193 K CA 0.786 57.205 56.287 0.219 0.000 0.785 193 K CB -2.775 29.872 32.500 0.244 0.000 1.242 193 K HN 0.472 nan 8.250 nan 0.000 0.491 194 Y N -1.363 119.081 120.300 0.239 0.000 3.108 194 Y HA -0.307 4.243 4.550 0.000 0.000 0.208 194 Y C 1.011 177.099 175.900 0.313 0.000 1.245 194 Y CA 0.945 59.151 58.100 0.177 0.000 1.171 194 Y CB -2.007 36.492 38.460 0.066 0.000 1.331 194 Y HN 0.457 nan 8.280 nan 0.000 0.534 195 N N 0.610 119.499 118.700 0.314 0.000 2.356 195 N HA 0.094 4.834 4.740 0.000 0.000 0.252 195 N C -0.084 175.499 175.510 0.122 0.000 1.241 195 N CA -0.321 52.887 53.050 0.262 0.000 0.861 195 N CB 0.410 38.976 38.487 0.133 0.000 1.075 195 N HN 0.321 nan 8.380 nan 0.000 0.461 196 L N 5.304 126.500 121.223 -0.045 0.000 2.315 196 L HA 0.228 4.568 4.340 0.000 0.000 0.283 196 L C -0.969 175.728 176.870 -0.287 0.000 1.089 196 L CA -0.294 54.274 54.840 -0.454 0.000 0.833 196 L CB 0.780 42.187 42.059 -1.087 0.000 1.170 196 L HN 0.205 nan 8.230 nan 0.000 0.442 197 V N 6.340 126.078 119.914 -0.293 0.000 2.313 197 V HA 0.454 4.574 4.120 0.000 0.000 0.278 197 V C -0.317 175.675 176.094 -0.170 0.000 1.017 197 V CA -0.631 61.557 62.300 -0.186 0.000 0.823 197 V CB 1.036 32.785 31.823 -0.124 0.000 1.010 197 V HN 0.652 nan 8.190 nan 0.000 0.443 198 L N 4.605 125.776 121.223 -0.086 0.000 2.362 198 L HA 0.948 5.288 4.340 0.000 0.000 0.275 198 L C 0.690 177.608 176.870 0.081 0.000 0.998 198 L CA 0.361 55.205 54.840 0.006 0.000 0.820 198 L CB 1.768 43.797 42.059 -0.050 0.000 1.270 198 L HN 0.641 nan 8.230 nan 0.000 0.415 199 G N 2.684 111.577 108.800 0.154 0.000 2.624 199 G HA2 0.556 4.517 3.960 0.000 0.000 0.217 199 G HA3 0.556 4.517 3.960 0.000 0.000 0.217 199 G C -0.623 174.426 174.900 0.248 0.000 1.506 199 G CA -0.148 45.053 45.100 0.169 0.000 1.072 199 G HN 0.950 nan 8.290 nan 0.000 0.568 200 A N -1.073 121.882 122.820 0.226 0.000 2.316 200 A HA 0.548 4.868 4.320 0.000 0.000 0.284 200 A C -0.574 177.178 177.584 0.280 0.000 1.115 200 A CA -0.594 51.587 52.037 0.241 0.000 0.812 200 A CB 0.439 19.527 19.000 0.148 0.000 1.064 200 A HN 0.726 nan 8.150 nan 0.000 0.489 201 F N 3.741 123.769 119.950 0.130 0.000 2.541 201 F HA 0.315 4.842 4.527 0.000 0.000 0.378 201 F C 0.753 176.476 175.800 -0.128 0.000 1.068 201 F CA 0.144 58.062 58.000 -0.137 0.000 1.199 201 F CB 0.511 39.463 39.000 -0.081 0.000 1.091 201 F HN 0.258 nan 8.300 nan 0.000 0.555 202 V N 4.782 124.186 119.914 -0.851 0.000 2.423 202 V HA 0.085 4.205 4.120 0.000 0.000 0.233 202 V C 0.044 175.648 176.094 -0.817 0.000 1.067 202 V CA 1.312 63.266 62.300 -0.578 0.000 1.073 202 V CB -0.392 31.242 31.823 -0.314 0.000 0.715 202 V HN 0.841 nan 8.190 nan 0.000 0.485 203 E N -1.434 118.190 120.200 -0.960 0.000 2.454 203 E HA 0.676 5.026 4.350 0.000 0.000 0.279 203 E C -0.541 175.587 176.600 -0.786 0.000 1.029 203 E CA -0.512 55.457 56.400 -0.719 0.000 0.831 203 E CB 1.984 31.520 29.700 -0.274 0.000 1.405 203 E HN 0.535 nan 8.360 nan 0.000 0.463 204 G N -0.224 108.219 108.800 -0.596 0.000 2.277 204 G HA2 0.189 4.149 3.960 0.000 0.000 0.272 204 G HA3 0.189 4.149 3.960 0.000 0.000 0.272 204 G C 0.161 174.699 174.900 -0.604 0.000 1.692 204 G CA -0.252 44.186 45.100 -1.103 0.000 0.926 204 G HN 0.792 nan 8.290 nan 0.000 0.720 205 S N -0.159 115.117 115.700 -0.706 0.000 2.500 205 S HA 0.121 4.591 4.470 0.000 0.000 0.239 205 S C 2.269 176.733 174.600 -0.227 0.000 0.989 205 S CA 1.816 59.833 58.200 -0.306 0.000 0.951 205 S CB 0.174 63.258 63.200 -0.193 0.000 0.759 205 S HN 1.883 nan 8.310 nan 0.000 0.523 206 A N 1.312 123.953 122.820 -0.297 0.000 2.081 206 A HA 0.563 4.883 4.320 0.000 0.000 0.214 206 A C 1.425 179.088 177.584 0.132 0.000 1.158 206 A CA 0.527 52.464 52.037 -0.167 0.000 0.724 206 A CB -0.968 17.738 19.000 -0.490 0.000 0.826 206 A HN 1.509 nan 8.150 nan 0.000 0.463 207 G N -0.614 108.255 108.800 0.116 0.000 2.796 207 G HA2 -0.049 3.911 3.960 0.000 0.000 0.571 207 G HA3 -0.049 3.911 3.960 0.000 0.000 0.571 207 G C -0.871 174.101 174.900 0.120 0.000 1.370 207 G CA -0.068 45.078 45.100 0.077 0.000 0.856 207 G HN 0.475 nan 8.290 nan 0.000 0.538 208 D N -0.259 119.902 120.400 -0.399 0.000 2.347 208 D HA 0.612 5.252 4.640 0.000 0.000 0.235 208 D C 0.642 176.838 176.300 -0.173 0.000 1.149 208 D CA 0.148 53.950 54.000 -0.331 0.000 0.850 208 D CB 0.731 41.018 40.800 -0.855 0.000 1.061 208 D HN 0.403 nan 8.370 nan 0.000 0.487 209 S N 3.419 118.965 115.700 -0.256 0.000 2.902 209 S HA 0.124 4.595 4.470 0.000 0.000 0.250 209 S C 0.594 174.928 174.600 -0.444 0.000 1.046 209 S CA -0.401 57.416 58.200 -0.638 0.000 1.069 209 S CB 0.435 62.821 63.200 -1.358 0.000 0.967 209 S HN 0.427 nan 8.310 nan 0.000 0.530 210 L N 0.674 121.895 121.223 -0.003 0.000 2.766 210 L HA 0.340 4.680 4.340 0.000 0.000 0.241 210 L C 1.987 178.951 176.870 0.156 0.000 1.080 210 L CA 1.288 56.207 54.840 0.132 0.000 0.909 210 L CB -0.618 41.438 42.059 -0.004 0.000 1.277 210 L HN 0.159 nan 8.230 nan 0.000 0.510 211 T N -0.231 114.434 114.554 0.185 0.000 2.788 211 T HA -0.228 4.122 4.350 0.000 0.000 0.268 211 T C 1.648 176.423 174.700 0.125 0.000 1.044 211 T CA 1.973 64.169 62.100 0.161 0.000 1.139 211 T CB -0.486 68.498 68.868 0.193 0.000 0.867 211 T HN 0.334 nan 8.240 nan 0.000 0.454 212 F N 1.716 121.644 119.950 -0.037 0.000 2.225 212 F HA -0.237 4.290 4.527 0.000 0.000 0.302 212 F C 2.040 177.731 175.800 -0.181 0.000 1.068 212 F CA 1.484 59.408 58.000 -0.127 0.000 1.327 212 F CB -0.218 38.662 39.000 -0.200 0.000 1.043 212 F HN 0.343 nan 8.300 nan 0.000 0.506 213 H N -0.628 118.508 119.070 0.109 0.000 2.526 213 H HA 0.104 4.660 4.556 0.000 0.000 0.274 213 H C 0.200 175.479 175.328 -0.082 0.000 0.999 213 H CA 0.017 56.086 56.048 0.035 0.000 1.157 213 H CB -0.751 29.114 29.762 0.172 0.000 1.407 213 H HN 0.228 nan 8.280 nan 0.000 0.568 214 N N 1.992 120.677 118.700 -0.025 0.000 2.458 214 N HA -0.123 4.617 4.740 0.000 0.000 0.258 214 N C 0.480 175.955 175.510 -0.058 0.000 1.219 214 N CA 0.317 53.328 53.050 -0.064 0.000 0.902 214 N CB 0.261 38.727 38.487 -0.036 0.000 1.076 214 N HN 0.071 nan 8.380 nan 0.000 0.455 215 N N 0.474 119.138 118.700 -0.060 0.000 2.783 215 N HA -0.229 4.511 4.740 0.000 0.000 0.247 215 N C -1.588 173.940 175.510 0.029 0.000 1.089 215 N CA 0.647 53.685 53.050 -0.019 0.000 0.690 215 N CB -0.979 37.498 38.487 -0.018 0.000 0.991 215 N HN 0.769 nan 8.380 nan 0.000 0.552 216 Q N -0.593 119.255 119.800 0.079 0.000 2.423 216 Q HA 0.678 5.018 4.340 0.000 0.000 0.278 216 Q C -0.786 175.430 176.000 0.359 0.000 1.097 216 Q CA -0.508 55.408 55.803 0.190 0.000 0.809 216 Q CB 1.434 30.301 28.738 0.216 0.000 1.391 216 Q HN 0.197 nan 8.270 nan 0.000 0.428 217 S N 1.768 117.678 115.700 0.349 0.000 2.601 217 S HA 0.394 4.864 4.470 0.000 0.000 0.271 217 S C -0.548 174.340 174.600 0.479 0.000 1.305 217 S CA -0.453 58.001 58.200 0.424 0.000 1.022 217 S CB 0.205 63.578 63.200 0.288 0.000 0.940 217 S HN 0.530 nan 8.310 nan 0.000 0.525 218 F N 2.507 122.624 119.950 0.278 0.000 2.495 218 F HA 0.264 4.791 4.527 0.000 0.000 0.365 218 F C 0.449 176.404 175.800 0.258 0.000 1.090 218 F CA 0.058 58.010 58.000 -0.079 0.000 1.235 218 F CB 0.287 39.170 39.000 -0.195 0.000 1.119 218 F HN 0.425 nan 8.300 nan 0.000 0.562 219 S N 3.223 118.821 115.700 -0.170 0.000 2.503 219 S HA 0.653 5.123 4.470 0.000 0.000 0.301 219 S C -0.096 174.447 174.600 -0.096 0.000 1.087 219 S CA -0.709 57.539 58.200 0.080 0.000 1.042 219 S CB 1.702 65.014 63.200 0.187 0.000 1.043 219 S HN 0.767 nan 8.310 nan 0.000 0.489 220 T N -1.312 113.330 114.554 0.147 0.000 2.807 220 T HA 0.437 4.787 4.350 0.000 0.000 0.277 220 T C 1.144 175.889 174.700 0.075 0.000 1.006 220 T CA -1.023 61.109 62.100 0.054 0.000 1.006 220 T CB 0.758 69.703 68.868 0.128 0.000 1.274 220 T HN 0.568 nan 8.240 nan 0.000 0.569 221 K N 0.397 120.802 120.400 0.009 0.000 2.160 221 K HA -0.155 4.165 4.320 0.000 0.000 0.206 221 K C 0.769 177.373 176.600 0.006 0.000 1.047 221 K CA 2.087 58.365 56.287 -0.015 0.000 0.930 221 K CB -0.529 31.870 32.500 -0.168 0.000 0.720 221 K HN 0.712 nan 8.250 nan 0.000 0.450 222 D N -0.446 119.974 120.400 0.033 0.000 2.431 222 D HA -0.003 4.637 4.640 0.000 0.000 0.213 222 D C 0.122 176.419 176.300 -0.005 0.000 1.130 222 D CA -0.051 53.960 54.000 0.018 0.000 0.834 222 D CB 0.327 41.144 40.800 0.029 0.000 0.985 222 D HN 0.144 nan 8.370 nan 0.000 0.504 223 Q N 1.333 121.146 119.800 0.022 0.000 3.244 223 Q HA 0.101 4.441 4.340 0.000 0.000 0.249 223 Q C -1.420 174.566 176.000 -0.023 0.000 0.951 223 Q CA -0.346 55.395 55.803 -0.103 0.000 0.740 223 Q CB 1.174 29.696 28.738 -0.360 0.000 1.334 223 Q HN 0.056 nan 8.270 nan 0.000 0.448 224 D N 1.355 121.743 120.400 -0.019 0.000 2.338 224 D HA 0.059 4.699 4.640 0.000 0.000 0.255 224 D C 0.062 176.375 176.300 0.022 0.000 1.237 224 D CA 0.286 54.300 54.000 0.023 0.000 0.883 224 D CB 0.553 41.361 40.800 0.012 0.000 1.087 224 D HN 0.233 nan 8.370 nan 0.000 0.485 225 N N 3.212 121.956 118.700 0.073 0.000 2.291 225 N HA 0.066 4.806 4.740 0.000 0.000 0.244 225 N C -0.496 175.090 175.510 0.127 0.000 1.216 225 N CA -0.339 52.760 53.050 0.083 0.000 0.879 225 N CB 0.479 39.029 38.487 0.106 0.000 1.167 225 N HN 0.562 nan 8.380 nan 0.000 0.515 226 D N -0.397 120.087 120.400 0.140 0.000 2.440 226 D HA 0.137 4.777 4.640 0.000 0.000 0.269 226 D C 0.758 177.135 176.300 0.129 0.000 1.249 226 D CA -0.373 53.734 54.000 0.179 0.000 1.055 226 D CB 0.774 41.707 40.800 0.222 0.000 1.104 226 D HN -0.080 nan 8.370 nan 0.000 0.561 227 L N -0.577 120.728 121.223 0.137 0.000 3.062 227 L HA 0.296 4.636 4.340 0.000 0.000 0.255 227 L C 0.369 177.295 176.870 0.094 0.000 1.274 227 L CA -0.426 54.472 54.840 0.096 0.000 1.047 227 L CB -0.821 41.286 42.059 0.080 0.000 1.402 227 L HN 0.398 nan 8.230 nan 0.000 0.550 228 N N -0.038 118.719 118.700 0.096 0.000 2.272 228 N HA 0.137 4.877 4.740 0.000 0.000 0.305 228 N C 1.023 176.563 175.510 0.051 0.000 1.103 228 N CA 0.051 53.150 53.050 0.083 0.000 0.791 228 N CB 2.230 40.781 38.487 0.106 0.000 1.356 228 N HN 0.074 nan 8.380 nan 0.000 0.486 229 T N -0.656 113.919 114.554 0.036 0.000 2.962 229 T HA 0.087 4.438 4.350 0.000 0.000 0.270 229 T C 1.136 175.841 174.700 0.008 0.000 1.088 229 T CA 0.718 62.829 62.100 0.019 0.000 1.127 229 T CB -0.208 68.668 68.868 0.013 0.000 0.883 229 T HN 0.478 nan 8.240 nan 0.000 0.493 230 G N 0.604 109.407 108.800 0.004 0.000 2.543 230 G HA2 0.430 4.390 3.960 0.000 0.000 0.267 230 G HA3 0.430 4.390 3.960 0.000 0.000 0.267 230 G C -0.872 174.018 174.900 -0.016 0.000 1.406 230 G CA -1.134 43.956 45.100 -0.017 0.000 1.048 230 G HN 0.479 nan 8.290 nan 0.000 0.548 231 N N -1.211 117.463 118.700 -0.043 0.000 2.511 231 N HA 0.232 4.972 4.740 0.000 0.000 0.249 231 N C 0.928 176.372 175.510 -0.110 0.000 0.971 231 N CA -0.786 52.237 53.050 -0.045 0.000 0.938 231 N CB 0.830 39.298 38.487 -0.032 0.000 1.131 231 N HN 0.304 nan 8.380 nan 0.000 0.505 232 c N 2.248 120.771 118.600 -0.129 0.000 2.440 232 c HA -0.046 4.524 4.570 0.000 0.000 0.278 232 c C 2.710 176.533 174.090 -0.446 0.000 1.295 232 c CA 0.790 56.969 56.329 -0.249 0.000 1.738 232 c CB -1.290 41.047 42.510 -0.287 0.000 1.987 232 c HN 0.905 nan 8.230 nan 0.000 0.492 233 A N 0.388 122.976 122.820 -0.387 0.000 1.948 233 A HA -0.141 4.179 4.320 0.000 0.000 0.220 233 A C 2.293 179.921 177.584 0.073 0.000 1.177 233 A CA 2.291 54.274 52.037 -0.090 0.000 0.636 233 A CB -0.666 18.393 19.000 0.099 0.000 0.815 233 A HN 0.393 nan 8.150 nan 0.000 0.449 234 V N -0.502 119.418 119.914 0.011 0.000 2.535 234 V HA -0.204 3.916 4.120 0.000 0.000 0.246 234 V C 2.544 178.546 176.094 -0.152 0.000 1.045 234 V CA 1.869 64.200 62.300 0.052 0.000 1.058 234 V CB -0.534 31.313 31.823 0.041 0.000 0.689 234 V HN 0.579 nan 8.190 nan 0.000 0.461 235 M N -0.946 118.451 119.600 -0.338 0.000 2.279 235 M HA -0.110 4.370 4.480 0.000 0.000 0.264 235 M C 1.021 176.804 176.300 -0.862 0.000 1.062 235 M CA 2.044 56.942 55.300 -0.670 0.000 1.099 235 M CB -0.113 31.900 32.600 -0.978 0.000 1.394 235 M HN 0.355 nan 8.290 nan 0.000 0.426 236 F N -0.991 118.912 119.950 -0.077 0.000 2.772 236 F HA 0.239 4.766 4.527 0.000 0.000 0.316 236 F C 0.161 175.928 175.800 -0.056 0.000 1.114 236 F CA -0.786 57.192 58.000 -0.037 0.000 1.191 236 F CB -0.311 38.729 39.000 0.068 0.000 1.065 236 F HN -0.015 nan 8.300 nan 0.000 0.534 237 Q N 0.746 120.527 119.800 -0.031 0.000 2.423 237 Q HA -0.135 4.205 4.340 0.000 0.000 0.332 237 Q C 0.568 176.640 176.000 0.120 0.000 1.355 237 Q CA 1.022 56.683 55.803 -0.237 0.000 0.947 237 Q CB -1.541 26.905 28.738 -0.487 0.000 1.189 237 Q HN 0.664 nan 8.270 nan 0.000 0.418 238 G N -1.436 107.569 108.800 0.342 0.000 3.003 238 G HA2 0.913 4.874 3.960 0.000 0.000 0.243 238 G HA3 0.913 4.874 3.960 0.000 0.000 0.243 238 G C -1.569 173.523 174.900 0.320 0.000 1.176 238 G CA -0.202 45.114 45.100 0.361 0.000 0.812 238 G HN 0.758 nan 8.290 nan 0.000 0.584 239 A N -1.288 121.587 122.820 0.092 0.000 2.512 239 A HA 0.682 5.002 4.320 0.000 0.000 0.294 239 A C -1.607 175.557 177.584 -0.701 0.000 1.054 239 A CA -0.279 51.511 52.037 -0.411 0.000 0.756 239 A CB 0.640 19.056 19.000 -0.974 0.000 1.293 239 A HN 1.209 nan 8.150 nan 0.000 0.395 240 W N 2.232 122.529 121.300 -1.673 0.000 2.946 240 W HA 0.284 4.944 4.660 0.000 0.000 0.364 240 W C -1.328 174.400 176.519 -1.319 0.000 1.134 240 W CA -0.722 55.679 57.345 -1.573 0.000 1.140 240 W CB 0.742 29.273 29.460 -1.548 0.000 1.463 240 W HN 0.758 nan 8.180 nan 0.000 0.564 241 W N 4.010 124.890 121.300 -0.700 0.000 1.395 241 W HA 0.143 4.803 4.660 0.000 0.000 0.451 241 W C -0.638 175.936 176.519 0.093 0.000 0.619 241 W CA -0.200 57.013 57.345 -0.220 0.000 2.212 241 W CB -1.145 28.208 29.460 -0.179 0.000 1.537 241 W HN 0.039 nan 8.180 nan 0.000 0.275 242 Y N 1.434 121.947 120.300 0.354 0.000 2.511 242 Y HA -0.044 4.506 4.550 0.000 0.000 0.332 242 Y C 1.422 177.545 175.900 0.371 0.000 1.177 242 Y CA 0.732 59.111 58.100 0.466 0.000 1.422 242 Y CB 0.925 39.589 38.460 0.340 0.000 1.271 242 Y HN 0.106 nan 8.280 nan 0.000 0.550 243 K N 1.394 122.113 120.400 0.531 0.000 2.409 243 K HA 0.141 4.461 4.320 0.000 0.000 0.237 243 K C -0.084 176.684 176.600 0.280 0.000 1.083 243 K CA 0.185 56.635 56.287 0.271 0.000 0.914 243 K CB 0.301 32.812 32.500 0.018 0.000 1.300 243 K HN 0.598 nan 8.250 nan 0.000 0.454 244 N N -0.327 118.565 118.700 0.320 0.000 2.805 244 N HA 0.130 4.870 4.740 0.000 0.000 0.216 244 N C -0.676 175.012 175.510 0.297 0.000 1.447 244 N CA -0.161 53.052 53.050 0.272 0.000 0.785 244 N CB 0.282 38.878 38.487 0.183 0.000 1.458 244 N HN 0.132 nan 8.380 nan 0.000 0.547 245 c N -0.007 118.763 118.600 0.283 0.000 2.426 245 c HA 0.359 4.929 4.570 0.000 0.000 0.318 245 c C 0.320 174.778 174.090 0.613 0.000 1.451 245 c CA 0.147 56.713 56.329 0.394 0.000 2.090 245 c CB -0.454 42.300 42.510 0.407 0.000 2.151 245 c HN 0.769 nan 8.230 nan 0.000 0.608 246 H N -1.302 117.982 119.070 0.355 0.000 3.017 246 H HA 0.327 4.883 4.556 0.000 0.000 0.346 246 H C -0.482 174.949 175.328 0.172 0.000 1.286 246 H CA 0.339 56.696 56.048 0.515 0.000 1.120 246 H CB 1.011 31.064 29.762 0.484 0.000 1.860 246 H HN 0.142 nan 8.280 nan 0.000 0.542 247 T N -1.308 113.553 114.554 0.511 0.000 3.004 247 T HA 0.238 4.588 4.350 0.000 0.000 0.266 247 T C 0.164 174.894 174.700 0.050 0.000 0.986 247 T CA 0.364 62.520 62.100 0.092 0.000 0.902 247 T CB -0.186 68.460 68.868 -0.370 0.000 1.118 247 T HN 0.695 nan 8.240 nan 0.000 0.522 248 S N 0.821 116.631 115.700 0.182 0.000 2.546 248 S HA 0.714 5.184 4.470 0.000 0.000 0.274 248 S C -1.086 173.044 174.600 -0.782 0.000 1.121 248 S CA -0.824 57.251 58.200 -0.210 0.000 0.887 248 S CB 1.894 64.945 63.200 -0.248 0.000 1.094 248 S HN 0.086 nan 8.310 nan 0.000 0.474 249 N N 0.983 119.151 118.700 -0.888 0.000 2.636 249 N HA 0.273 5.013 4.740 0.000 0.000 0.287 249 N C -0.173 174.832 175.510 -0.841 0.000 1.817 249 N CA -0.264 52.061 53.050 -1.207 0.000 0.842 249 N CB 0.049 37.932 38.487 -1.008 0.000 1.353 249 N HN 0.475 nan 8.380 nan 0.000 0.500 250 L N 0.107 120.722 121.223 -1.012 0.000 2.456 250 L HA 0.143 4.483 4.340 0.000 0.000 0.224 250 L C 0.991 177.717 176.870 -0.240 0.000 1.148 250 L CA 1.014 55.623 54.840 -0.386 0.000 0.825 250 L CB -0.449 41.568 42.059 -0.070 0.000 0.937 250 L HN 0.355 nan 8.230 nan 0.000 0.450 251 N N -0.509 118.042 118.700 -0.248 0.000 2.276 251 N HA 0.125 4.865 4.740 0.000 0.000 0.212 251 N C 0.917 176.464 175.510 0.060 0.000 1.127 251 N CA 0.330 53.408 53.050 0.046 0.000 0.834 251 N CB 0.312 39.012 38.487 0.355 0.000 1.014 251 N HN 0.225 nan 8.380 nan 0.000 0.491 252 G N -0.003 108.746 108.800 -0.085 0.000 2.570 252 G HA2 0.181 4.141 3.960 0.000 0.000 0.276 252 G HA3 0.181 4.141 3.960 0.000 0.000 0.276 252 G C 0.244 175.149 174.900 0.009 0.000 1.346 252 G CA -0.517 44.568 45.100 -0.027 0.000 1.034 252 G HN 0.105 nan 8.290 nan 0.000 0.512 253 R N -1.110 119.380 120.500 -0.017 0.000 2.543 253 R HA 0.026 4.366 4.340 0.000 0.000 0.277 253 R C -0.875 175.423 176.300 -0.003 0.000 1.074 253 R CA -0.251 55.854 56.100 0.009 0.000 1.076 253 R CB 0.720 30.988 30.300 -0.054 0.000 0.993 253 R HN 0.524 nan 8.270 nan 0.000 0.459 254 Y N 3.881 124.163 120.300 -0.030 0.000 2.530 254 Y HA 0.029 4.579 4.550 0.000 0.000 0.340 254 Y C 0.877 176.754 175.900 -0.038 0.000 1.247 254 Y CA 0.188 58.282 58.100 -0.011 0.000 1.727 254 Y CB -0.162 38.323 38.460 0.042 0.000 1.613 254 Y HN 0.517 nan 8.280 nan 0.000 0.464 255 L N 3.834 124.918 121.223 -0.231 0.000 2.558 255 L HA 0.146 4.486 4.340 0.000 0.000 0.225 255 L C 0.511 177.207 176.870 -0.291 0.000 1.128 255 L CA 0.121 54.821 54.840 -0.233 0.000 0.868 255 L CB -0.178 41.648 42.059 -0.388 0.000 1.006 255 L HN 0.520 nan 8.230 nan 0.000 0.454 256 R N 0.755 120.995 120.500 -0.434 0.000 2.958 256 R HA -0.125 4.215 4.340 0.000 0.000 0.277 256 R C 0.555 176.219 176.300 -1.061 0.000 0.940 256 R CA 0.235 55.853 56.100 -0.804 0.000 0.664 256 R CB -2.104 27.871 30.300 -0.542 0.000 1.551 256 R HN 0.590 nan 8.270 nan 0.000 0.455 257 G N -0.386 107.833 108.800 -0.968 0.000 2.508 257 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 257 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 257 G C -0.046 174.361 174.900 -0.822 0.000 1.287 257 G CA -0.143 44.335 45.100 -1.037 0.000 0.916 257 G HN 0.958 nan 8.290 nan 0.000 0.574 258 T N -0.969 113.314 114.554 -0.451 0.000 2.901 258 T HA 0.582 4.932 4.350 0.000 0.000 0.301 258 T C 0.094 174.705 174.700 -0.150 0.000 1.012 258 T CA 0.923 62.885 62.100 -0.230 0.000 1.135 258 T CB 0.950 69.793 68.868 -0.041 0.000 0.936 258 T HN 1.902 nan 8.240 nan 0.000 0.539 259 H N -0.380 118.616 119.070 -0.123 0.000 2.806 259 H HA 0.667 5.223 4.556 0.000 0.000 0.367 259 H C 0.982 176.299 175.328 -0.019 0.000 1.136 259 H CA -0.974 55.022 56.048 -0.087 0.000 1.178 259 H CB 1.239 30.938 29.762 -0.105 0.000 1.718 259 H HN 0.592 nan 8.280 nan 0.000 0.540 260 G N 1.185 110.029 108.800 0.074 0.000 2.403 260 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 260 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 260 G C 0.336 175.319 174.900 0.139 0.000 1.154 260 G CA 0.359 45.495 45.100 0.061 0.000 0.784 260 G HN 0.848 nan 8.290 nan 0.000 0.538 261 S N -0.305 115.519 115.700 0.208 0.000 2.566 261 S HA 0.260 4.730 4.470 0.000 0.000 0.280 261 S C -0.419 174.398 174.600 0.361 0.000 1.343 261 S CA -0.632 57.708 58.200 0.233 0.000 1.036 261 S CB 0.847 64.135 63.200 0.147 0.000 0.866 261 S HN 0.238 nan 8.310 nan 0.000 0.526 262 F N 2.637 122.680 119.950 0.156 0.000 2.391 262 F HA 0.528 5.056 4.527 0.000 0.000 0.359 262 F C 0.878 176.822 175.800 0.240 0.000 1.122 262 F CA -0.195 57.895 58.000 0.151 0.000 1.120 262 F CB 0.050 39.082 39.000 0.054 0.000 1.142 262 F HN 1.149 nan 8.300 nan 0.000 0.483 263 A N 4.236 126.842 122.820 -0.356 0.000 2.847 263 A HA -0.333 3.987 4.320 0.000 0.000 0.263 263 A C 0.850 178.466 177.584 0.054 0.000 1.391 263 A CA 1.349 53.169 52.037 -0.361 0.000 0.866 263 A CB -2.706 15.483 19.000 -1.351 0.000 1.057 263 A HN 0.978 nan 8.150 nan 0.000 0.673 264 N N -0.070 118.685 118.700 0.091 0.000 2.214 264 N HA 0.358 5.098 4.740 0.000 0.000 0.214 264 N C 0.590 176.022 175.510 -0.129 0.000 1.132 264 N CA 0.867 53.955 53.050 0.064 0.000 0.856 264 N CB -0.182 38.344 38.487 0.064 0.000 1.020 264 N HN 0.810 nan 8.380 nan 0.000 0.509 265 G N 0.245 108.909 108.800 -0.227 0.000 2.671 265 G HA2 0.531 4.491 3.960 0.000 0.000 0.275 265 G HA3 0.531 4.491 3.960 0.000 0.000 0.275 265 G C -0.266 174.551 174.900 -0.139 0.000 1.368 265 G CA -0.905 44.020 45.100 -0.292 0.000 1.044 265 G HN 0.188 nan 8.290 nan 0.000 0.543 266 I N 2.364 122.868 120.570 -0.110 0.000 2.352 266 I HA 0.103 4.273 4.170 0.000 0.000 0.303 266 I C -0.417 175.779 176.117 0.131 0.000 1.194 266 I CA -0.189 61.091 61.300 -0.032 0.000 1.518 266 I CB -0.787 37.197 38.000 -0.027 0.000 1.489 266 I HN 0.133 nan 8.210 nan 0.000 0.702 267 N N 5.335 124.084 118.700 0.081 0.000 2.370 267 N HA 0.387 5.127 4.740 0.000 0.000 0.303 267 N C -1.315 174.362 175.510 0.278 0.000 1.103 267 N CA -0.470 52.696 53.050 0.193 0.000 0.848 267 N CB 2.724 41.293 38.487 0.137 0.000 1.235 267 N HN 0.503 nan 8.380 nan 0.000 0.496 268 W N 3.034 124.417 121.300 0.138 0.000 2.728 268 W HA 0.200 4.860 4.660 0.000 0.000 0.324 268 W C 0.784 177.283 176.519 -0.034 0.000 1.012 268 W CA -0.566 56.825 57.345 0.076 0.000 1.279 268 W CB 1.215 30.757 29.460 0.137 0.000 1.289 268 W HN 0.681 nan 8.180 nan 0.000 0.418 269 K N 1.794 122.003 120.400 -0.319 0.000 2.020 269 K HA -0.209 4.111 4.320 0.000 0.000 0.212 269 K C 1.737 178.193 176.600 -0.240 0.000 1.050 269 K CA 2.599 58.596 56.287 -0.483 0.000 0.929 269 K CB -0.078 31.992 32.500 -0.716 0.000 0.714 269 K HN 0.378 nan 8.250 nan 0.000 0.443 270 S N -0.997 114.600 115.700 -0.171 0.000 2.561 270 S HA 0.045 4.515 4.470 0.000 0.000 0.225 270 S C 1.517 176.190 174.600 0.122 0.000 0.977 270 S CA 0.298 58.474 58.200 -0.039 0.000 0.926 270 S CB 0.320 63.486 63.200 -0.058 0.000 0.769 270 S HN 0.458 nan 8.310 nan 0.000 0.533 271 G N 1.979 110.964 108.800 0.307 0.000 2.549 271 G HA2 0.186 4.147 3.960 0.000 0.000 0.219 271 G HA3 0.186 4.147 3.960 0.000 0.000 0.219 271 G C 1.029 176.016 174.900 0.145 0.000 1.677 271 G CA -0.257 45.024 45.100 0.301 0.000 0.929 271 G HN 0.338 nan 8.290 nan 0.000 0.549 272 K N 0.889 121.379 120.400 0.150 0.000 2.373 272 K HA 0.328 4.648 4.320 0.000 0.000 0.202 272 K C 0.865 177.440 176.600 -0.041 0.000 1.025 272 K CA 0.547 56.782 56.287 -0.087 0.000 1.115 272 K CB 0.995 33.236 32.500 -0.431 0.000 0.858 272 K HN 0.687 nan 8.250 nan 0.000 0.525 273 G N 0.861 109.646 108.800 -0.024 0.000 2.728 273 G HA2 -0.299 3.661 3.960 0.000 0.000 0.294 273 G HA3 -0.299 3.661 3.960 0.000 0.000 0.294 273 G C -0.040 174.812 174.900 -0.080 0.000 1.342 273 G CA -0.568 44.468 45.100 -0.108 0.000 0.866 273 G HN 0.116 nan 8.290 nan 0.000 0.534 274 Y N 0.959 121.251 120.300 -0.013 0.000 2.583 274 Y HA 0.170 4.720 4.550 0.000 0.000 0.293 274 Y C 2.346 178.184 175.900 -0.104 0.000 1.157 274 Y CA 1.137 59.183 58.100 -0.090 0.000 1.315 274 Y CB 0.299 38.673 38.460 -0.143 0.000 1.021 274 Y HN 0.440 nan 8.280 nan 0.000 0.536 275 N N -1.395 117.292 118.700 -0.022 0.000 2.291 275 N HA 0.005 4.745 4.740 0.000 0.000 0.244 275 N C -1.260 173.893 175.510 -0.595 0.000 1.216 275 N CA 0.116 52.892 53.050 -0.457 0.000 0.879 275 N CB 0.655 39.017 38.487 -0.207 0.000 1.167 275 N HN 0.158 nan 8.380 nan 0.000 0.515 276 Y N 0.960 121.083 120.300 -0.295 0.000 2.346 276 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 276 Y C -0.773 175.089 175.900 -0.063 0.000 0.985 276 Y CA -0.779 57.209 58.100 -0.188 0.000 1.112 276 Y CB 1.546 39.856 38.460 -0.250 0.000 1.170 276 Y HN -0.212 nan 8.280 nan 0.000 0.447 277 S N 6.047 121.495 115.700 -0.420 0.000 2.438 277 S HA 0.441 4.911 4.470 0.000 0.000 0.316 277 S C -0.994 173.446 174.600 -0.267 0.000 1.084 277 S CA -0.361 57.694 58.200 -0.242 0.000 1.107 277 S CB 0.006 63.052 63.200 -0.256 0.000 0.981 277 S HN 0.572 nan 8.310 nan 0.000 0.466 278 Y N 3.194 123.514 120.300 0.033 0.000 2.511 278 Y HA 0.149 4.699 4.550 0.000 0.000 0.347 278 Y C 1.724 177.537 175.900 -0.145 0.000 1.257 278 Y CA 0.290 58.436 58.100 0.077 0.000 1.469 278 Y CB 0.575 39.050 38.460 0.025 0.000 1.353 278 Y HN 0.700 nan 8.280 nan 0.000 0.617 279 K N 0.149 120.422 120.400 -0.212 0.000 2.166 279 K HA 0.165 4.485 4.320 0.000 0.000 0.201 279 K C -0.655 175.887 176.600 -0.096 0.000 1.052 279 K CA 0.729 56.624 56.287 -0.654 0.000 0.969 279 K CB 0.275 31.973 32.500 -1.337 0.000 0.761 279 K HN 0.407 nan 8.250 nan 0.000 0.459 280 V N 0.801 120.685 119.914 -0.050 0.000 2.656 280 V HA 0.324 4.445 4.120 0.000 0.000 0.307 280 V C -1.005 175.048 176.094 -0.068 0.000 1.051 280 V CA -0.891 61.398 62.300 -0.018 0.000 0.893 280 V CB 1.596 33.394 31.823 -0.041 0.000 0.999 280 V HN 0.223 nan 8.190 nan 0.000 0.426 281 S N 3.863 119.509 115.700 -0.090 0.000 2.547 281 S HA 0.729 5.199 4.470 0.000 0.000 0.281 281 S C -1.255 173.230 174.600 -0.192 0.000 1.118 281 S CA -0.555 57.542 58.200 -0.173 0.000 0.947 281 S CB 1.905 65.021 63.200 -0.140 0.000 1.053 281 S HN 0.794 nan 8.310 nan 0.000 0.482 282 E N 3.063 123.118 120.200 -0.242 0.000 2.290 282 E HA 0.394 4.744 4.350 0.000 0.000 0.274 282 E C -1.259 175.124 176.600 -0.362 0.000 0.889 282 E CA -0.475 55.750 56.400 -0.293 0.000 0.760 282 E CB 2.187 31.733 29.700 -0.256 0.000 1.206 282 E HN 0.660 nan 8.360 nan 0.000 0.419 283 M N 3.325 122.612 119.600 -0.521 0.000 2.243 283 M HA 0.436 4.916 4.480 0.000 0.000 0.324 283 M C -0.676 175.108 176.300 -0.859 0.000 1.031 283 M CA -0.626 54.252 55.300 -0.702 0.000 0.949 283 M CB 1.575 33.649 32.600 -0.876 0.000 1.615 283 M HN 0.303 nan 8.290 nan 0.000 0.430 284 K N 1.635 121.795 120.400 -0.399 0.000 2.502 284 K HA 0.838 5.158 4.320 0.000 0.000 0.257 284 K C -1.247 175.539 176.600 0.311 0.000 0.938 284 K CA -1.045 55.212 56.287 -0.050 0.000 0.819 284 K CB 2.252 34.685 32.500 -0.112 0.000 1.333 284 K HN 0.531 nan 8.250 nan 0.000 0.434 285 V N -1.420 118.788 119.914 0.490 0.000 2.864 285 V HA 0.762 4.882 4.120 0.000 0.000 0.314 285 V C -0.738 175.576 176.094 0.367 0.000 1.073 285 V CA -0.971 61.625 62.300 0.494 0.000 0.956 285 V CB 1.746 33.791 31.823 0.369 0.000 1.023 285 V HN 0.980 nan 8.190 nan 0.000 0.435 286 R N 2.523 123.103 120.500 0.133 0.000 2.584 286 R HA 0.540 4.880 4.340 0.000 0.000 0.276 286 R C -3.146 173.065 176.300 -0.148 0.000 1.046 286 R CA -1.869 54.091 56.100 -0.234 0.000 0.906 286 R CB 2.869 32.585 30.300 -0.973 0.000 1.215 286 R HN 0.597 nan 8.270 nan 0.000 0.449 287 P HA -0.024 nan 4.420 nan 0.000 0.258 287 P C -0.979 176.264 177.300 -0.095 0.000 1.172 287 P CA 0.453 63.502 63.100 -0.086 0.000 0.762 287 P CB 0.831 32.476 31.700 -0.091 0.000 0.764 288 A N 0.000 122.796 122.820 -0.040 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 288 A CB 0.000 19.020 19.000 0.032 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486