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 1uea_1_C DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI XISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALXYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.807 175.800 0.012 0.000 0.967 83 F CA 0.000 58.005 58.000 0.009 0.000 1.383 83 F CB 0.000 39.029 39.000 0.048 0.000 1.145 84 R N 0.173 120.820 120.500 0.245 0.000 2.143 84 R HA -0.194 4.146 4.340 0.001 0.000 0.239 84 R C 0.873 177.236 176.300 0.105 0.000 1.126 84 R CA 3.013 59.188 56.100 0.126 0.000 0.927 84 R CB -1.846 28.507 30.300 0.088 0.000 0.860 84 R HN 0.898 nan 8.270 nan 0.000 0.433 85 T N -4.873 109.766 114.554 0.142 0.000 2.966 85 T HA 0.289 4.640 4.350 0.001 0.000 0.254 85 T C 0.246 175.056 174.700 0.183 0.000 0.961 85 T CA -0.615 61.556 62.100 0.119 0.000 0.915 85 T CB 0.103 69.025 68.868 0.089 0.000 1.186 85 T HN 0.103 nan 8.240 nan 0.000 0.505 86 F N 4.591 124.593 119.950 0.087 0.000 2.443 86 F HA 0.609 5.137 4.527 0.001 0.000 0.335 86 F C -2.468 173.435 175.800 0.171 0.000 1.104 86 F CA -2.705 55.356 58.000 0.102 0.000 1.013 86 F CB 1.766 40.832 39.000 0.110 0.000 1.136 86 F HN -0.158 nan 8.300 nan 0.000 0.470 87 P HA 0.426 nan 4.420 nan 0.000 0.269 87 P C -0.438 176.689 177.300 -0.288 0.000 1.209 87 P CA 0.201 63.128 63.100 -0.288 0.000 0.776 87 P CB 1.070 32.559 31.700 -0.351 0.000 0.876 88 G N 1.481 109.943 108.800 -0.564 0.000 2.340 88 G HA2 0.299 4.260 3.960 0.001 0.000 0.527 88 G HA3 0.299 4.260 3.960 0.001 0.000 0.527 88 G C -1.247 172.764 174.900 -1.481 0.000 1.381 88 G CA -0.555 44.053 45.100 -0.821 0.000 1.001 88 G HN 0.703 nan 8.290 nan 0.000 0.626 89 I N -1.796 118.191 120.570 -0.972 0.000 2.785 89 I HA 0.705 4.876 4.170 0.001 0.000 0.302 89 I C -1.535 174.445 176.117 -0.229 0.000 1.069 89 I CA -2.804 58.114 61.300 -0.637 0.000 1.045 89 I CB 2.592 40.368 38.000 -0.374 0.000 1.236 89 I HN 0.378 nan 8.210 nan 0.000 0.429 90 P HA -0.176 nan 4.420 nan 0.000 0.216 90 P C -0.282 176.964 177.300 -0.090 0.000 1.150 90 P CA 1.753 64.909 63.100 0.093 0.000 0.843 90 P CB 0.045 31.801 31.700 0.093 0.000 0.787 91 K N -3.003 117.315 120.400 -0.136 0.000 2.548 91 K HA 0.336 4.656 4.320 0.001 0.000 0.282 91 K C -1.362 175.213 176.600 -0.042 0.000 1.006 91 K CA -1.075 55.149 56.287 -0.105 0.000 0.892 91 K CB 0.427 32.818 32.500 -0.182 0.000 1.499 91 K HN -0.195 nan 8.250 nan 0.000 0.433 92 W N 1.328 122.774 121.300 0.243 0.000 2.184 92 W HA 0.310 4.971 4.660 0.001 0.000 0.338 92 W C 0.912 177.504 176.519 0.123 0.000 1.257 92 W CA -0.766 56.663 57.345 0.140 0.000 1.243 92 W CB 0.764 30.280 29.460 0.094 0.000 1.122 92 W HN 0.360 nan 8.180 nan 0.000 0.585 93 R N 2.657 123.352 120.500 0.326 0.000 3.351 93 R HA 0.181 4.521 4.340 0.001 0.000 0.296 93 R C -0.668 175.720 176.300 0.146 0.000 1.427 93 R CA -0.181 56.031 56.100 0.186 0.000 1.257 93 R CB -0.838 29.534 30.300 0.120 0.000 1.378 93 R HN 0.575 nan 8.270 nan 0.000 0.610 94 K N -1.758 118.729 120.400 0.145 0.000 2.639 94 K HA 0.146 4.466 4.320 0.001 0.000 0.279 94 K C -0.144 176.397 176.600 -0.099 0.000 0.976 94 K CA -0.685 55.613 56.287 0.019 0.000 0.861 94 K CB 0.960 33.466 32.500 0.009 0.000 1.436 94 K HN -0.068 nan 8.250 nan 0.000 0.400 95 T N -2.824 111.558 114.554 -0.287 0.000 3.069 95 T HA 0.140 4.490 4.350 0.001 0.000 0.252 95 T C -0.020 174.306 174.700 -0.624 0.000 1.053 95 T CA 0.032 61.849 62.100 -0.471 0.000 0.964 95 T CB -0.375 68.207 68.868 -0.476 0.000 1.005 95 T HN 0.566 nan 8.240 nan 0.000 0.532 96 H N 1.862 120.790 119.070 -0.236 0.000 2.700 96 H HA 0.461 5.017 4.556 0.001 0.000 0.269 96 H C -0.463 174.686 175.328 -0.298 0.000 1.222 96 H CA -0.958 54.939 56.048 -0.252 0.000 1.254 96 H CB 0.539 30.213 29.762 -0.147 0.000 1.413 96 H HN 0.142 nan 8.280 nan 0.000 0.507 97 L N 1.485 122.504 121.223 -0.340 0.000 2.400 97 L HA 0.488 4.829 4.340 0.001 0.000 0.264 97 L C 1.027 177.862 176.870 -0.058 0.000 1.061 97 L CA -0.257 54.388 54.840 -0.325 0.000 0.799 97 L CB 1.613 43.397 42.059 -0.459 0.000 1.240 97 L HN 0.420 nan 8.230 nan 0.000 0.461 98 T N 0.332 114.881 114.554 -0.008 0.000 2.912 98 T HA 0.650 5.000 4.350 0.001 0.000 0.299 98 T C -0.864 173.924 174.700 0.147 0.000 1.052 98 T CA -0.296 61.857 62.100 0.088 0.000 0.996 98 T CB 1.054 69.905 68.868 -0.027 0.000 1.070 98 T HN 0.451 nan 8.240 nan 0.000 0.465 99 Y N 1.966 122.275 120.300 0.016 0.000 2.914 99 Y HA 0.906 5.457 4.550 0.001 0.000 0.315 99 Y C -0.408 175.453 175.900 -0.064 0.000 1.345 99 Y CA -1.653 56.434 58.100 -0.021 0.000 1.121 99 Y CB 1.106 39.542 38.460 -0.040 0.000 1.363 99 Y HN 0.816 nan 8.280 nan 0.000 0.566 100 R N 0.856 121.381 120.500 0.041 0.000 4.264 100 R HA 0.343 4.684 4.340 0.001 0.000 0.269 100 R C -2.459 173.830 176.300 -0.019 0.000 1.051 100 R CA -0.395 55.626 56.100 -0.132 0.000 1.332 100 R CB 0.444 30.668 30.300 -0.128 0.000 1.251 100 R HN 0.870 nan 8.270 nan 0.000 0.538 101 I N 6.152 126.672 120.570 -0.084 0.000 2.349 101 I HA 0.024 4.194 4.170 0.001 0.000 0.302 101 I C 1.593 177.623 176.117 -0.144 0.000 1.180 101 I CA -0.309 60.905 61.300 -0.144 0.000 1.405 101 I CB 1.013 38.841 38.000 -0.287 0.000 1.474 101 I HN 0.547 nan 8.210 nan 0.000 0.632 102 V N 4.789 124.675 119.914 -0.047 0.000 2.370 102 V HA -0.276 3.844 4.120 0.001 0.000 0.252 102 V C 0.851 176.962 176.094 0.029 0.000 1.068 102 V CA 1.900 64.205 62.300 0.008 0.000 1.061 102 V CB -1.266 30.582 31.823 0.042 0.000 0.656 102 V HN 1.035 nan 8.190 nan 0.000 0.455 103 N N -2.772 115.918 118.700 -0.016 0.000 3.106 103 N HA 0.350 5.091 4.740 0.001 0.000 0.253 103 N C -1.495 173.945 175.510 -0.117 0.000 1.506 103 N CA -0.947 52.138 53.050 0.058 0.000 0.876 103 N CB 1.169 39.721 38.487 0.108 0.000 1.452 103 N HN 0.019 nan 8.380 nan 0.000 0.542 104 Y N -1.432 118.842 120.300 -0.043 0.000 2.570 104 Y HA 0.623 5.174 4.550 0.001 0.000 0.345 104 Y C 0.388 175.998 175.900 -0.484 0.000 1.014 104 Y CA -0.793 57.151 58.100 -0.261 0.000 1.063 104 Y CB 2.308 40.663 38.460 -0.176 0.000 1.272 104 Y HN 0.631 nan 8.280 nan 0.000 0.477 105 T N 2.450 116.543 114.554 -0.768 0.000 2.837 105 T HA 0.297 4.647 4.350 0.001 0.000 0.285 105 T C -2.017 172.531 174.700 -0.252 0.000 0.984 105 T CA -2.124 59.584 62.100 -0.653 0.000 1.049 105 T CB 1.005 69.259 68.868 -1.023 0.000 0.947 105 T HN 0.373 nan 8.240 nan 0.000 0.472 106 P HA -0.037 nan 4.420 nan 0.000 0.216 106 P C 0.999 178.276 177.300 -0.039 0.000 1.153 106 P CA 0.802 63.867 63.100 -0.057 0.000 0.848 106 P CB 0.118 31.802 31.700 -0.027 0.000 0.787 107 D N -1.189 119.203 120.400 -0.014 0.000 2.347 107 D HA -0.180 4.461 4.640 0.001 0.000 0.189 107 D C 0.606 176.920 176.300 0.025 0.000 1.020 107 D CA 1.464 55.485 54.000 0.035 0.000 0.875 107 D CB -0.540 40.340 40.800 0.134 0.000 0.928 107 D HN 0.109 nan 8.370 nan 0.000 0.454 108 L N -1.526 119.698 121.223 0.002 0.000 2.309 108 L HA 0.468 4.808 4.340 0.001 0.000 0.261 108 L C -2.307 174.554 176.870 -0.015 0.000 1.021 108 L CA -2.226 52.620 54.840 0.009 0.000 0.823 108 L CB 1.657 43.741 42.059 0.042 0.000 1.366 108 L HN -0.265 nan 8.230 nan 0.000 0.423 109 P HA 0.250 nan 4.420 nan 0.000 0.275 109 P C -0.010 177.270 177.300 -0.034 0.000 1.227 109 P CA -0.377 62.701 63.100 -0.037 0.000 0.781 109 P CB 0.607 32.291 31.700 -0.026 0.000 0.906 110 K N 1.586 121.904 120.400 -0.137 0.000 2.077 110 K HA -0.248 4.072 4.320 0.001 0.000 0.213 110 K C 0.944 177.548 176.600 0.008 0.000 1.051 110 K CA 2.291 58.431 56.287 -0.245 0.000 0.929 110 K CB -0.512 31.581 32.500 -0.679 0.000 0.715 110 K HN 0.531 nan 8.250 nan 0.000 0.451 111 D N 0.375 120.766 120.400 -0.014 0.000 2.218 111 D HA -0.119 4.522 4.640 0.001 0.000 0.204 111 D C 1.809 178.143 176.300 0.056 0.000 0.976 111 D CA 1.154 55.175 54.000 0.035 0.000 0.853 111 D CB -0.008 40.798 40.800 0.011 0.000 0.939 111 D HN 0.291 nan 8.370 nan 0.000 0.481 112 A N 0.334 123.182 122.820 0.047 0.000 1.855 112 A HA -0.122 4.198 4.320 0.001 0.000 0.215 112 A C 2.345 179.969 177.584 0.067 0.000 1.191 112 A CA 0.945 53.011 52.037 0.047 0.000 0.613 112 A CB -0.853 18.170 19.000 0.039 0.000 0.829 112 A HN 0.131 nan 8.150 nan 0.000 0.442 113 V N 0.899 120.875 119.914 0.104 0.000 2.469 113 V HA -0.273 3.847 4.120 0.001 0.000 0.251 113 V C 2.076 178.220 176.094 0.083 0.000 1.064 113 V CA 2.410 64.769 62.300 0.098 0.000 1.066 113 V CB -0.925 30.995 31.823 0.163 0.000 0.667 113 V HN 0.509 nan 8.190 nan 0.000 0.461 114 D N 0.252 120.743 120.400 0.150 0.000 2.103 114 D HA -0.099 4.542 4.640 0.001 0.000 0.199 114 D C 2.452 178.792 176.300 0.066 0.000 0.978 114 D CA 1.658 55.736 54.000 0.129 0.000 0.829 114 D CB -0.407 40.498 40.800 0.176 0.000 0.981 114 D HN 0.572 nan 8.370 nan 0.000 0.464 115 S N 1.003 116.733 115.700 0.049 0.000 2.368 115 S HA -0.139 4.331 4.470 0.001 0.000 0.225 115 S C 2.196 176.786 174.600 -0.017 0.000 1.030 115 S CA 1.198 59.404 58.200 0.010 0.000 0.999 115 S CB -0.608 62.589 63.200 -0.005 0.000 0.844 115 S HN 0.289 nan 8.310 nan 0.000 0.459 116 A N 2.061 124.884 122.820 0.004 0.000 1.851 116 A HA -0.028 4.292 4.320 0.001 0.000 0.216 116 A C 2.470 180.081 177.584 0.046 0.000 1.195 116 A CA 1.955 54.016 52.037 0.039 0.000 0.622 116 A CB -1.362 17.669 19.000 0.052 0.000 0.831 116 A HN 0.420 nan 8.150 nan 0.000 0.444 117 V N -0.144 119.746 119.914 -0.041 0.000 2.392 117 V HA -0.289 3.831 4.120 0.001 0.000 0.249 117 V C 2.491 178.500 176.094 -0.142 0.000 1.059 117 V CA 2.527 64.754 62.300 -0.122 0.000 1.051 117 V CB -0.935 30.786 31.823 -0.170 0.000 0.658 117 V HN 0.625 nan 8.190 nan 0.000 0.455 118 E N 0.106 120.260 120.200 -0.076 0.000 2.028 118 E HA -0.168 4.183 4.350 0.001 0.000 0.191 118 E C 2.328 178.905 176.600 -0.038 0.000 0.988 118 E CA 1.170 57.535 56.400 -0.059 0.000 0.799 118 E CB -0.188 29.522 29.700 0.017 0.000 0.755 118 E HN 0.525 nan 8.360 nan 0.000 0.447 119 K N 0.106 120.481 120.400 -0.042 0.000 2.103 119 K HA -0.126 4.194 4.320 0.001 0.000 0.207 119 K C 2.184 178.869 176.600 0.141 0.000 1.048 119 K CA 1.057 57.289 56.287 -0.092 0.000 0.930 119 K CB -0.193 32.041 32.500 -0.442 0.000 0.716 119 K HN 0.100 nan 8.250 nan 0.000 0.444 120 A N 1.747 124.737 122.820 0.284 0.000 1.883 120 A HA -0.149 4.171 4.320 0.001 0.000 0.217 120 A C 2.167 179.807 177.584 0.092 0.000 1.186 120 A CA 1.330 53.520 52.037 0.255 0.000 0.624 120 A CB -0.677 18.387 19.000 0.107 0.000 0.822 120 A HN 0.167 nan 8.150 nan 0.000 0.444 121 L N -0.964 120.226 121.223 -0.055 0.000 2.141 121 L HA -0.139 4.202 4.340 0.001 0.000 0.209 121 L C 2.602 179.515 176.870 0.071 0.000 1.094 121 L CA 1.599 56.328 54.840 -0.186 0.000 0.763 121 L CB -0.348 41.344 42.059 -0.612 0.000 0.908 121 L HN 0.442 nan 8.230 nan 0.000 0.437 122 K N 0.107 120.552 120.400 0.075 0.000 2.148 122 K HA -0.130 4.191 4.320 0.001 0.000 0.204 122 K C 1.995 178.657 176.600 0.105 0.000 1.050 122 K CA 0.889 57.247 56.287 0.119 0.000 0.942 122 K CB 0.117 32.657 32.500 0.067 0.000 0.724 122 K HN 0.083 nan 8.250 nan 0.000 0.446 123 V N 0.185 120.120 119.914 0.036 0.000 2.380 123 V HA -0.263 3.857 4.120 0.001 0.000 0.251 123 V C 1.584 177.560 176.094 -0.196 0.000 1.063 123 V CA 1.980 64.214 62.300 -0.110 0.000 1.055 123 V CB -0.534 31.127 31.823 -0.270 0.000 0.657 123 V HN 0.468 nan 8.190 nan 0.000 0.455 124 W N -0.273 121.132 121.300 0.175 0.000 2.576 124 W HA 0.067 4.728 4.660 0.001 0.000 0.270 124 W C 2.414 179.054 176.519 0.202 0.000 1.255 124 W CA 0.332 57.796 57.345 0.198 0.000 1.314 124 W CB -0.150 29.447 29.460 0.229 0.000 1.101 124 W HN 0.181 nan 8.180 nan 0.000 0.595 125 E N 1.005 121.445 120.200 0.399 0.000 2.047 125 E HA -0.210 4.140 4.350 0.001 0.000 0.191 125 E C 1.757 178.458 176.600 0.168 0.000 0.987 125 E CA 1.458 58.013 56.400 0.258 0.000 0.799 125 E CB -0.271 29.571 29.700 0.237 0.000 0.752 125 E HN 0.398 nan 8.360 nan 0.000 0.449 126 E N 0.270 120.555 120.200 0.141 0.000 2.147 126 E HA -0.209 4.142 4.350 0.001 0.000 0.199 126 E C 2.156 178.814 176.600 0.097 0.000 1.005 126 E CA 1.756 58.214 56.400 0.096 0.000 0.810 126 E CB -0.148 29.593 29.700 0.069 0.000 0.736 126 E HN 0.270 nan 8.360 nan 0.000 0.460 127 V N -1.617 118.375 119.914 0.129 0.000 3.649 127 V HA 0.120 4.241 4.120 0.001 0.000 0.275 127 V C 0.598 176.789 176.094 0.161 0.000 1.281 127 V CA 0.681 63.063 62.300 0.137 0.000 1.143 127 V CB -0.123 31.792 31.823 0.154 0.000 0.892 127 V HN 0.191 nan 8.190 nan 0.000 0.441 128 T N -3.744 110.907 114.554 0.161 0.000 2.812 128 T HA 0.554 4.905 4.350 0.001 0.000 0.294 128 T C -2.674 172.066 174.700 0.068 0.000 1.159 128 T CA -0.940 61.244 62.100 0.140 0.000 1.008 128 T CB 1.612 70.595 68.868 0.192 0.000 1.289 128 T HN 0.007 nan 8.240 nan 0.000 0.514 129 P HA 0.240 nan 4.420 nan 0.000 0.253 129 P C 0.297 177.522 177.300 -0.126 0.000 1.260 129 P CA -0.200 62.884 63.100 -0.026 0.000 0.800 129 P CB -0.022 31.663 31.700 -0.025 0.000 1.162 130 L N 0.729 121.844 121.223 -0.179 0.000 2.467 130 L HA 0.179 4.519 4.340 0.001 0.000 0.270 130 L C 0.962 177.621 176.870 -0.351 0.000 1.205 130 L CA 0.542 55.151 54.840 -0.385 0.000 0.828 130 L CB 0.164 41.908 42.059 -0.525 0.000 1.101 130 L HN 0.039 nan 8.230 nan 0.000 0.479 131 T N -1.233 113.028 114.554 -0.487 0.000 2.912 131 T HA 0.651 5.002 4.350 0.001 0.000 0.299 131 T C -0.825 173.582 174.700 -0.489 0.000 1.052 131 T CA -0.681 61.255 62.100 -0.274 0.000 0.996 131 T CB 1.427 70.315 68.868 0.033 0.000 1.070 131 T HN 0.147 nan 8.240 nan 0.000 0.465 132 F N 1.612 121.616 119.950 0.090 0.000 2.518 132 F HA 0.625 5.153 4.527 0.001 0.000 0.323 132 F C 0.455 176.383 175.800 0.214 0.000 1.129 132 F CA -0.698 57.392 58.000 0.149 0.000 0.920 132 F CB 2.350 41.438 39.000 0.145 0.000 1.160 132 F HN 0.802 nan 8.300 nan 0.000 0.440 133 S N 2.584 118.472 115.700 0.313 0.000 2.482 133 S HA 0.634 5.105 4.470 0.001 0.000 0.303 133 S C -0.621 173.897 174.600 -0.137 0.000 1.091 133 S CA -1.074 57.201 58.200 0.125 0.000 1.057 133 S CB 2.079 65.302 63.200 0.039 0.000 1.031 133 S HN 0.710 nan 8.310 nan 0.000 0.485 134 R N 1.663 121.973 120.500 -0.315 0.000 2.308 134 R HA 0.522 4.863 4.340 0.001 0.000 0.305 134 R C -1.286 174.775 176.300 -0.399 0.000 1.053 134 R CA -0.542 55.078 56.100 -0.799 0.000 0.957 134 R CB 0.289 30.178 30.300 -0.685 0.000 1.022 134 R HN 0.627 nan 8.270 nan 0.000 0.461 135 L N 4.065 125.005 121.223 -0.471 0.000 2.334 135 L HA 0.340 4.680 4.340 0.001 0.000 0.270 135 L C -0.593 176.117 176.870 -0.267 0.000 1.018 135 L CA -0.133 54.601 54.840 -0.177 0.000 0.811 135 L CB 1.573 43.554 42.059 -0.129 0.000 1.271 135 L HN 0.704 nan 8.230 nan 0.000 0.443 136 Y N -0.512 119.748 120.300 -0.068 0.000 2.672 136 Y HA 0.431 4.981 4.550 0.001 0.000 0.252 136 Y C 0.205 176.099 175.900 -0.010 0.000 1.132 136 Y CA -0.322 57.762 58.100 -0.026 0.000 1.228 136 Y CB 0.667 39.121 38.460 -0.011 0.000 1.310 136 Y HN 0.484 nan 8.280 nan 0.000 0.549 137 E N -0.268 119.996 120.200 0.107 0.000 2.407 137 E HA 0.481 4.831 4.350 0.001 0.000 0.279 137 E C -0.182 176.437 176.600 0.032 0.000 1.012 137 E CA 0.141 56.581 56.400 0.067 0.000 0.800 137 E CB 2.143 31.883 29.700 0.066 0.000 1.276 137 E HN 0.251 nan 8.360 nan 0.000 0.452 138 G N 2.119 110.933 108.800 0.024 0.000 2.828 138 G HA2 -0.191 3.769 3.960 0.001 0.000 0.463 138 G HA3 -0.191 3.769 3.960 0.001 0.000 0.463 138 G C -0.828 174.077 174.900 0.009 0.000 1.394 138 G CA -0.156 44.952 45.100 0.013 0.000 0.862 138 G HN 0.472 nan 8.290 nan 0.000 0.540 139 E N 0.481 120.685 120.200 0.007 0.000 2.115 139 E HA 0.544 4.894 4.350 0.001 0.000 0.282 139 E C 0.767 177.370 176.600 0.005 0.000 0.987 139 E CA 0.193 56.600 56.400 0.011 0.000 0.797 139 E CB 1.513 31.221 29.700 0.013 0.000 1.086 139 E HN 0.952 nan 8.360 nan 0.000 0.397 140 A N 3.228 126.051 122.820 0.005 0.000 2.274 140 A HA 0.208 4.528 4.320 0.001 0.000 0.297 140 A C 0.700 178.293 177.584 0.016 0.000 1.191 140 A CA -0.445 51.589 52.037 -0.005 0.000 0.889 140 A CB 0.490 19.482 19.000 -0.013 0.000 1.294 140 A HN 0.520 nan 8.150 nan 0.000 0.506 141 D N -0.597 119.791 120.400 -0.020 0.000 2.120 141 D HA 0.054 4.694 4.640 0.001 0.000 0.202 141 D C 0.837 177.206 176.300 0.114 0.000 0.972 141 D CA 1.214 55.196 54.000 -0.031 0.000 0.837 141 D CB -0.067 40.480 40.800 -0.423 0.000 0.989 141 D HN 0.466 nan 8.370 nan 0.000 0.469 145 S N 3.886 119.658 115.700 0.120 0.000 2.565 145 S HA 0.775 5.245 4.470 0.001 0.000 0.269 145 S C -1.477 173.089 174.600 -0.056 0.000 1.153 145 S CA -0.815 57.419 58.200 0.058 0.000 0.835 145 S CB 1.863 65.107 63.200 0.073 0.000 1.122 145 S HN 0.300 nan 8.310 nan 0.000 0.462 146 F N 0.962 120.895 119.950 -0.030 0.000 2.425 146 F HA 0.914 5.442 4.527 0.001 0.000 0.331 146 F C 0.792 176.577 175.800 -0.025 0.000 1.085 146 F CA 0.229 58.202 58.000 -0.046 0.000 1.028 146 F CB 1.988 40.921 39.000 -0.111 0.000 1.177 146 F HN 1.136 nan 8.300 nan 0.000 0.487 147 A N 0.978 123.865 122.820 0.111 0.000 2.588 147 A HA 0.864 5.184 4.320 0.001 0.000 0.290 147 A C -2.016 175.577 177.584 0.015 0.000 1.136 147 A CA -0.734 51.338 52.037 0.059 0.000 0.681 147 A CB 1.677 20.669 19.000 -0.014 0.000 1.282 147 A HN 0.497 nan 8.150 nan 0.000 0.421 148 V N 1.540 121.508 119.914 0.088 0.000 2.532 148 V HA 0.608 4.729 4.120 0.001 0.000 0.294 148 V C 0.038 176.247 176.094 0.191 0.000 1.036 148 V CA -0.301 62.065 62.300 0.110 0.000 0.876 148 V CB 1.290 33.164 31.823 0.086 0.000 1.012 148 V HN 1.181 nan 8.190 nan 0.000 0.432 149 R N 2.236 122.902 120.500 0.276 0.000 3.840 149 R HA -0.225 4.116 4.340 0.001 0.000 0.475 149 R C 0.414 176.932 176.300 0.362 0.000 0.241 149 R CA 0.983 57.257 56.100 0.291 0.000 1.492 149 R CB -0.683 29.731 30.300 0.190 0.000 1.021 149 R HN 0.940 nan 8.270 nan 0.000 0.556 150 E N 2.543 122.897 120.200 0.256 0.000 2.786 150 E HA -0.128 4.222 4.350 0.001 0.000 0.229 150 E C 0.111 176.850 176.600 0.231 0.000 1.181 150 E CA 0.748 57.273 56.400 0.209 0.000 0.945 150 E CB -0.326 29.439 29.700 0.109 0.000 1.004 150 E HN 0.519 nan 8.360 nan 0.000 0.515 151 H N 3.340 122.455 119.070 0.073 0.000 2.524 151 H HA 0.365 4.922 4.556 0.001 0.000 0.297 151 H C 1.139 176.463 175.328 -0.006 0.000 1.115 151 H CA -0.105 55.973 56.048 0.051 0.000 1.027 151 H CB -0.059 29.757 29.762 0.090 0.000 1.591 151 H HN 0.577 nan 8.280 nan 0.000 0.543 152 G N 1.263 109.991 108.800 -0.121 0.000 2.241 152 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 152 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 152 G C 0.005 174.717 174.900 -0.312 0.000 0.998 152 G CA 0.332 45.328 45.100 -0.174 0.000 0.621 152 G HN 0.732 nan 8.290 nan 0.000 0.519 153 D N -0.167 119.967 120.400 -0.444 0.000 2.494 153 D HA 0.609 5.250 4.640 0.001 0.000 0.259 153 D C 1.206 177.246 176.300 -0.433 0.000 1.109 153 D CA -1.175 52.504 54.000 -0.536 0.000 1.040 153 D CB -0.229 40.385 40.800 -0.309 0.000 1.175 153 D HN 0.074 nan 8.370 nan 0.000 0.584 154 F N -1.500 118.308 119.950 -0.237 0.000 2.365 154 F HA 0.061 4.589 4.527 0.001 0.000 0.300 154 F C 0.365 175.846 175.800 -0.532 0.000 1.090 154 F CA 0.144 57.867 58.000 -0.462 0.000 1.408 154 F CB -0.645 37.898 39.000 -0.762 0.000 1.060 154 F HN 0.137 nan 8.300 nan 0.000 0.534 155 Y N 0.633 121.018 120.300 0.142 0.000 2.686 155 Y HA 0.452 5.002 4.550 0.001 0.000 0.331 155 Y C -2.562 173.409 175.900 0.118 0.000 0.996 155 Y CA -3.908 54.246 58.100 0.090 0.000 1.293 155 Y CB -0.045 38.412 38.460 -0.005 0.000 1.092 155 Y HN -0.247 nan 8.280 nan 0.000 0.524 156 P HA -0.024 nan 4.420 nan 0.000 0.266 156 P C -0.411 176.988 177.300 0.164 0.000 1.195 156 P CA 0.191 63.423 63.100 0.221 0.000 0.768 156 P CB 0.543 32.350 31.700 0.179 0.000 0.838 157 F N 1.531 121.631 119.950 0.251 0.000 2.410 157 F HA 0.117 4.645 4.527 0.001 0.000 0.334 157 F C 1.402 177.258 175.800 0.093 0.000 1.134 157 F CA 0.043 58.111 58.000 0.113 0.000 1.227 157 F CB 0.167 39.156 39.000 -0.017 0.000 1.194 157 F HN 0.330 nan 8.300 nan 0.000 0.571 158 D N 0.112 120.703 120.400 0.318 0.000 2.889 158 D HA 0.390 5.030 4.640 0.001 0.000 0.243 158 D C 0.850 177.221 176.300 0.119 0.000 1.270 158 D CA 0.026 54.134 54.000 0.179 0.000 0.838 158 D CB -0.274 40.612 40.800 0.144 0.000 1.040 158 D HN 0.758 nan 8.370 nan 0.000 0.480 159 G N 0.751 109.619 108.800 0.114 0.000 2.601 159 G HA2 -0.255 3.706 3.960 0.001 0.000 0.261 159 G HA3 -0.255 3.706 3.960 0.001 0.000 0.261 159 G C -2.419 172.494 174.900 0.021 0.000 1.289 159 G CA -0.642 44.495 45.100 0.060 0.000 0.920 159 G HN 0.407 nan 8.290 nan 0.000 0.571 160 P HA 0.492 nan 4.420 nan 0.000 0.274 160 P C 0.875 178.159 177.300 -0.027 0.000 1.246 160 P CA 1.550 64.629 63.100 -0.035 0.000 0.795 160 P CB 0.650 32.330 31.700 -0.033 0.000 1.006 161 G N 0.811 109.579 108.800 -0.053 0.000 2.697 161 G HA2 -0.307 3.654 3.960 0.001 0.000 0.240 161 G HA3 -0.307 3.654 3.960 0.001 0.000 0.240 161 G C 0.244 175.137 174.900 -0.011 0.000 1.346 161 G CA 0.327 45.408 45.100 -0.032 0.000 0.887 161 G HN 0.746 nan 8.290 nan 0.000 0.569 162 N N -2.489 116.215 118.700 0.006 0.000 1.347 162 N HA -0.308 4.432 4.740 0.001 0.000 0.141 162 N C 0.567 176.092 175.510 0.025 0.000 0.677 162 N CA 1.771 54.835 53.050 0.023 0.000 1.016 162 N CB -0.979 37.533 38.487 0.042 0.000 1.268 162 N HN 1.238 nan 8.380 nan 0.000 0.487 163 V N 1.891 121.844 119.914 0.064 0.000 2.479 163 V HA 0.000 4.121 4.120 0.001 0.000 0.281 163 V C 0.858 176.995 176.094 0.070 0.000 1.031 163 V CA 0.298 62.657 62.300 0.097 0.000 1.038 163 V CB 1.076 33.017 31.823 0.195 0.000 0.981 163 V HN 0.311 nan 8.190 nan 0.000 0.478 164 L N 4.736 125.970 121.223 0.019 0.000 2.354 164 L HA 0.520 4.860 4.340 0.001 0.000 0.212 164 L C 0.863 177.777 176.870 0.073 0.000 1.091 164 L CA 1.129 55.964 54.840 -0.008 0.000 0.828 164 L CB -0.660 41.354 42.059 -0.075 0.000 0.973 164 L HN 0.852 nan 8.230 nan 0.000 0.461 165 A N -1.863 120.988 122.820 0.053 0.000 2.569 165 A HA 0.561 4.882 4.320 0.001 0.000 0.292 165 A C -1.278 176.328 177.584 0.037 0.000 1.032 165 A CA -0.678 51.323 52.037 -0.059 0.000 0.669 165 A CB 0.604 19.312 19.000 -0.487 0.000 1.290 165 A HN 0.373 nan 8.150 nan 0.000 0.422 166 H N -0.500 118.615 119.070 0.075 0.000 2.928 166 H HA 0.924 5.481 4.556 0.001 0.000 0.371 166 H C -0.467 174.781 175.328 -0.133 0.000 1.186 166 H CA -0.726 55.296 56.048 -0.043 0.000 1.134 166 H CB 1.998 31.705 29.762 -0.092 0.000 1.824 166 H HN 1.543 nan 8.280 nan 0.000 0.554 167 A N 1.211 124.010 122.820 -0.035 0.000 2.564 167 A HA 0.617 4.937 4.320 0.001 0.000 0.288 167 A C -2.136 175.228 177.584 -0.366 0.000 1.164 167 A CA -0.790 51.204 52.037 -0.072 0.000 0.712 167 A CB 1.591 20.648 19.000 0.095 0.000 1.303 167 A HN 0.572 nan 8.150 nan 0.000 0.418 168 Y N -0.478 119.797 120.300 -0.041 0.000 2.524 168 Y HA 0.654 5.204 4.550 0.001 0.000 0.344 168 Y C 0.801 176.692 175.900 -0.014 0.000 1.012 168 Y CA -0.065 58.029 58.100 -0.008 0.000 1.068 168 Y CB 1.930 40.410 38.460 0.033 0.000 1.249 168 Y HN 0.957 nan 8.280 nan 0.000 0.468 169 A N 2.749 125.638 122.820 0.116 0.000 2.296 169 A HA 0.561 4.882 4.320 0.001 0.000 0.264 169 A C -2.560 174.931 177.584 -0.155 0.000 1.097 169 A CA -1.671 50.362 52.037 -0.007 0.000 0.811 169 A CB -0.369 18.675 19.000 0.072 0.000 1.072 169 A HN 0.514 nan 8.150 nan 0.000 0.495 170 P HA 0.335 nan 4.420 nan 0.000 0.267 170 P C 0.475 177.223 177.300 -0.921 0.000 1.195 170 P CA 1.836 64.188 63.100 -1.246 0.000 0.773 170 P CB 0.344 31.189 31.700 -1.425 0.000 0.837 171 G N 0.941 109.081 108.800 -1.101 0.000 2.353 171 G HA2 0.103 4.063 3.960 0.001 0.000 0.424 171 G HA3 0.103 4.063 3.960 0.001 0.000 0.424 171 G C -3.271 171.605 174.900 -0.040 0.000 1.320 171 G CA -0.847 44.012 45.100 -0.402 0.000 0.995 171 G HN 0.426 nan 8.290 nan 0.000 0.580 172 P HA 0.522 nan 4.420 nan 0.000 0.276 172 P C 1.237 178.540 177.300 0.005 0.000 1.261 172 P CA 1.453 64.585 63.100 0.053 0.000 0.800 172 P CB 0.932 32.638 31.700 0.011 0.000 1.066 173 G N 1.087 109.894 108.800 0.011 0.000 2.583 173 G HA2 -0.377 3.583 3.960 0.001 0.000 0.292 173 G HA3 -0.377 3.583 3.960 0.001 0.000 0.292 173 G C 0.866 175.733 174.900 -0.056 0.000 1.203 173 G CA 0.443 45.522 45.100 -0.034 0.000 0.987 173 G HN 0.530 nan 8.290 nan 0.000 0.554 174 I N 2.677 123.153 120.570 -0.157 0.000 2.423 174 I HA -0.029 4.141 4.170 0.001 0.000 0.254 174 I C 1.426 177.372 176.117 -0.285 0.000 1.151 174 I CA 0.986 62.099 61.300 -0.310 0.000 1.421 174 I CB -0.449 37.229 38.000 -0.537 0.000 1.079 174 I HN 0.468 nan 8.210 nan 0.000 0.431 175 N N 1.110 119.732 118.700 -0.130 0.000 2.395 175 N HA 0.067 4.808 4.740 0.001 0.000 0.246 175 N C 1.196 176.791 175.510 0.141 0.000 1.246 175 N CA 1.387 54.442 53.050 0.008 0.000 0.879 175 N CB 0.489 38.928 38.487 -0.079 0.000 1.098 175 N HN 0.495 nan 8.380 nan 0.000 0.444 176 G N 1.360 110.293 108.800 0.221 0.000 2.320 176 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 176 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 176 G C -0.272 174.790 174.900 0.269 0.000 1.033 176 G CA 0.131 45.461 45.100 0.383 0.000 0.620 176 G HN 0.619 nan 8.290 nan 0.000 0.517 177 D N 1.695 122.201 120.400 0.178 0.000 2.424 177 D HA 0.565 5.206 4.640 0.001 0.000 0.244 177 D C 0.558 176.920 176.300 0.104 0.000 1.134 177 D CA 1.104 55.175 54.000 0.117 0.000 0.881 177 D CB 1.298 42.107 40.800 0.016 0.000 1.191 177 D HN 0.879 nan 8.370 nan 0.000 0.445 178 A N 2.961 125.849 122.820 0.114 0.000 2.342 178 A HA 0.567 4.887 4.320 0.001 0.000 0.323 178 A C -0.846 176.852 177.584 0.190 0.000 1.125 178 A CA -0.630 51.447 52.037 0.067 0.000 0.785 178 A CB 0.833 19.895 19.000 0.104 0.000 1.221 178 A HN 0.706 nan 8.150 nan 0.000 0.463 179 H N 0.364 119.437 119.070 0.006 0.000 2.600 179 H HA 0.579 5.135 4.556 0.001 0.000 0.357 179 H C -1.649 173.458 175.328 -0.369 0.000 1.106 179 H CA -0.484 55.589 56.048 0.043 0.000 1.193 179 H CB 1.926 31.914 29.762 0.377 0.000 1.594 179 H HN 0.570 nan 8.280 nan 0.000 0.526 180 F N 0.751 120.548 119.950 -0.256 0.000 2.495 180 F HA 0.132 4.660 4.527 0.001 0.000 0.327 180 F C 0.216 175.694 175.800 -0.536 0.000 1.103 180 F CA -1.003 56.664 58.000 -0.556 0.000 0.949 180 F CB 1.394 39.607 39.000 -1.312 0.000 1.142 180 F HN 0.487 nan 8.300 nan 0.000 0.457 181 D N 2.045 122.212 120.400 -0.389 0.000 2.325 181 D HA 0.026 4.667 4.640 0.001 0.000 0.251 181 D C 0.705 177.158 176.300 0.256 0.000 1.196 181 D CA 0.276 53.913 54.000 -0.605 0.000 0.866 181 D CB 0.799 41.095 40.800 -0.840 0.000 1.101 181 D HN 0.494 nan 8.370 nan 0.000 0.476 182 D N 2.138 122.663 120.400 0.209 0.000 2.269 182 D HA -0.126 4.515 4.640 0.001 0.000 0.208 182 D C 0.585 177.000 176.300 0.192 0.000 0.963 182 D CA 0.491 54.725 54.000 0.390 0.000 0.864 182 D CB 0.262 41.199 40.800 0.228 0.000 0.936 182 D HN 0.427 nan 8.370 nan 0.000 0.505 183 D N 0.668 121.095 120.400 0.046 0.000 2.379 183 D HA -0.040 4.601 4.640 0.001 0.000 0.243 183 D C 0.220 176.456 176.300 -0.108 0.000 1.088 183 D CA 0.587 54.574 54.000 -0.022 0.000 0.925 183 D CB 0.289 41.074 40.800 -0.025 0.000 0.888 183 D HN 0.326 nan 8.370 nan 0.000 0.529 184 E N -0.158 119.919 120.200 -0.206 0.000 2.316 184 E HA 0.333 4.684 4.350 0.001 0.000 0.258 184 E C -0.387 175.864 176.600 -0.582 0.000 0.952 184 E CA -0.771 55.328 56.400 -0.502 0.000 0.818 184 E CB 0.794 29.927 29.700 -0.944 0.000 1.260 184 E HN -0.194 nan 8.360 nan 0.000 0.416 185 Q N 0.600 120.062 119.800 -0.563 0.000 2.466 185 Q HA 0.247 4.587 4.340 0.001 0.000 0.242 185 Q C -1.468 174.329 176.000 -0.338 0.000 1.046 185 Q CA -0.193 55.415 55.803 -0.325 0.000 0.841 185 Q CB 0.338 28.986 28.738 -0.151 0.000 1.193 185 Q HN 0.292 nan 8.270 nan 0.000 0.508 186 W N 2.440 123.768 121.300 0.047 0.000 2.287 186 W HA 0.451 5.112 4.660 0.001 0.000 0.313 186 W C 0.543 177.090 176.519 0.047 0.000 1.267 186 W CA -0.410 56.972 57.345 0.062 0.000 1.201 186 W CB 0.990 30.514 29.460 0.107 0.000 1.196 186 W HN 0.448 nan 8.180 nan 0.000 0.536 187 T N -0.995 113.722 114.554 0.271 0.000 2.883 187 T HA 0.291 4.641 4.350 0.001 0.000 0.301 187 T C 0.169 174.970 174.700 0.168 0.000 1.158 187 T CA -1.197 61.007 62.100 0.173 0.000 1.007 187 T CB 2.026 70.963 68.868 0.115 0.000 1.186 187 T HN 0.521 nan 8.240 nan 0.000 0.499 188 K N 0.467 120.938 120.400 0.117 0.000 2.458 188 K HA 0.112 4.432 4.320 0.001 0.000 0.194 188 K C -0.425 176.230 176.600 0.091 0.000 1.024 188 K CA 0.366 56.710 56.287 0.096 0.000 1.108 188 K CB -0.246 32.288 32.500 0.056 0.000 0.846 188 K HN 0.806 nan 8.250 nan 0.000 0.518 189 D N -2.894 117.568 120.400 0.103 0.000 2.837 189 D HA 0.105 4.745 4.640 0.001 0.000 0.294 189 D C 0.190 176.557 176.300 0.112 0.000 1.158 189 D CA -0.726 53.329 54.000 0.092 0.000 1.073 189 D CB 0.635 41.473 40.800 0.063 0.000 1.419 189 D HN -0.238 nan 8.370 nan 0.000 0.584 190 T N -1.240 113.367 114.554 0.088 0.000 3.129 190 T HA 0.041 4.391 4.350 0.001 0.000 0.251 190 T C 1.221 175.958 174.700 0.061 0.000 1.117 190 T CA 0.889 63.038 62.100 0.082 0.000 1.034 190 T CB -0.508 68.395 68.868 0.057 0.000 0.968 190 T HN 0.639 nan 8.240 nan 0.000 0.526 191 T N 0.219 114.805 114.554 0.055 0.000 3.820 191 T HA 0.557 4.907 4.350 0.001 0.000 0.224 191 T C 0.816 175.537 174.700 0.035 0.000 0.869 191 T CA 0.205 62.327 62.100 0.035 0.000 0.932 191 T CB -0.779 68.104 68.868 0.025 0.000 1.259 191 T HN 0.462 nan 8.240 nan 0.000 0.676 192 G N 0.944 109.778 108.800 0.055 0.000 2.288 192 G HA2 0.163 4.124 3.960 0.001 0.000 0.227 192 G HA3 0.163 4.124 3.960 0.001 0.000 0.227 192 G C -0.772 174.214 174.900 0.144 0.000 1.339 192 G CA -0.430 44.699 45.100 0.047 0.000 1.057 192 G HN 0.447 nan 8.290 nan 0.000 0.470 193 T N 2.199 116.775 114.554 0.036 0.000 2.739 193 T HA 0.348 4.699 4.350 0.001 0.000 0.298 193 T C 0.477 175.292 174.700 0.191 0.000 0.929 193 T CA -0.368 61.747 62.100 0.025 0.000 1.014 193 T CB 0.613 69.170 68.868 -0.519 0.000 0.914 193 T HN 0.602 nan 8.240 nan 0.000 0.509 194 N N 3.858 122.749 118.700 0.317 0.000 2.406 194 N HA -0.042 4.699 4.740 0.001 0.000 0.274 194 N C 1.136 176.828 175.510 0.303 0.000 1.249 194 N CA -0.374 52.855 53.050 0.299 0.000 0.951 194 N CB 0.400 39.074 38.487 0.312 0.000 1.241 194 N HN 0.416 nan 8.380 nan 0.000 0.485 195 L N 6.413 127.850 121.223 0.357 0.000 2.089 195 L HA -0.188 4.153 4.340 0.001 0.000 0.213 195 L C 1.738 178.689 176.870 0.136 0.000 1.079 195 L CA 1.733 56.737 54.840 0.273 0.000 0.758 195 L CB -1.216 40.925 42.059 0.137 0.000 0.891 195 L HN 0.621 nan 8.230 nan 0.000 0.433 196 F N -0.200 119.760 119.950 0.017 0.000 2.026 196 F HA -0.255 4.272 4.527 0.001 0.000 0.296 196 F C 2.186 177.949 175.800 -0.063 0.000 1.133 196 F CA 2.098 60.062 58.000 -0.059 0.000 1.188 196 F CB -0.870 38.072 39.000 -0.097 0.000 0.968 196 F HN 0.068 nan 8.300 nan 0.000 0.476 197 L N -0.240 120.683 121.223 -0.501 0.000 2.043 197 L HA -0.275 4.066 4.340 0.001 0.000 0.212 197 L C 2.396 179.146 176.870 -0.200 0.000 1.075 197 L CA 1.424 55.941 54.840 -0.539 0.000 0.752 197 L CB -0.909 41.103 42.059 -0.079 0.000 0.891 197 L HN 0.129 nan 8.230 nan 0.000 0.432 198 V N -0.160 119.740 119.914 -0.023 0.000 2.261 198 V HA -0.299 3.821 4.120 0.001 0.000 0.246 198 V C 2.749 178.961 176.094 0.196 0.000 1.047 198 V CA 1.856 64.215 62.300 0.098 0.000 1.015 198 V CB -1.042 30.956 31.823 0.291 0.000 0.642 198 V HN 0.497 nan 8.190 nan 0.000 0.446 199 A N 0.144 123.102 122.820 0.229 0.000 1.940 199 A HA -0.185 4.136 4.320 0.001 0.000 0.219 199 A C 2.417 180.093 177.584 0.152 0.000 1.176 199 A CA 2.300 54.503 52.037 0.277 0.000 0.631 199 A CB -0.875 18.146 19.000 0.036 0.000 0.814 199 A HN 0.621 nan 8.150 nan 0.000 0.446 200 A N -1.169 121.638 122.820 -0.023 0.000 1.978 200 A HA -0.189 4.132 4.320 0.001 0.000 0.220 200 A C 1.965 179.752 177.584 0.338 0.000 1.170 200 A CA 2.106 54.177 52.037 0.057 0.000 0.636 200 A CB -0.800 17.956 19.000 -0.406 0.000 0.810 200 A HN 0.841 nan 8.150 nan 0.000 0.448 201 H N -0.514 118.630 119.070 0.122 0.000 2.284 201 H HA -0.067 4.490 4.556 0.001 0.000 0.304 201 H C 2.057 177.377 175.328 -0.013 0.000 1.069 201 H CA 1.531 57.643 56.048 0.107 0.000 1.327 201 H CB 0.052 29.855 29.762 0.068 0.000 1.387 201 H HN 0.345 nan 8.280 nan 0.000 0.498 202 E N 0.742 121.105 120.200 0.272 0.000 2.130 202 E HA -0.171 4.179 4.350 0.001 0.000 0.196 202 E C 2.377 179.018 176.600 0.068 0.000 0.998 202 E CA 0.811 57.311 56.400 0.166 0.000 0.806 202 E CB -0.153 29.546 29.700 -0.001 0.000 0.738 202 E HN 0.568 nan 8.360 nan 0.000 0.459 203 I N 0.792 121.402 120.570 0.066 0.000 2.226 203 I HA -0.160 4.010 4.170 0.001 0.000 0.245 203 I C 2.461 178.409 176.117 -0.282 0.000 1.100 203 I CA 1.411 62.687 61.300 -0.041 0.000 1.374 203 I CB -1.762 36.249 38.000 0.018 0.000 1.057 203 I HN 0.092 nan 8.210 nan 0.000 0.413 204 G N 0.242 108.793 108.800 -0.415 0.000 2.469 204 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 204 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 204 G C 1.567 176.205 174.900 -0.437 0.000 1.150 204 G CA 0.762 45.388 45.100 -0.790 0.000 0.763 204 G HN 0.374 nan 8.290 nan 0.000 0.561 205 H N 0.898 119.819 119.070 -0.249 0.000 2.357 205 H HA 0.009 4.565 4.556 0.001 0.000 0.301 205 H C 3.017 178.257 175.328 -0.146 0.000 1.082 205 H CA 1.340 57.252 56.048 -0.226 0.000 1.342 205 H CB -0.508 29.154 29.762 -0.168 0.000 1.389 205 H HN 0.294 nan 8.280 nan 0.000 0.511 206 S N 0.479 116.226 115.700 0.077 0.000 2.440 206 S HA -0.062 4.409 4.470 0.001 0.000 0.238 206 S C 2.093 176.838 174.600 0.240 0.000 1.010 206 S CA 0.614 58.914 58.200 0.166 0.000 0.972 206 S CB -0.093 63.221 63.200 0.190 0.000 0.774 206 S HN 0.302 nan 8.310 nan 0.000 0.501 207 L N 0.179 121.453 121.223 0.086 0.000 2.607 207 L HA 0.260 4.600 4.340 0.001 0.000 0.228 207 L C 1.653 178.576 176.870 0.089 0.000 1.123 207 L CA 0.403 55.363 54.840 0.199 0.000 0.890 207 L CB -0.170 41.901 42.059 0.019 0.000 1.103 207 L HN 0.503 nan 8.230 nan 0.000 0.468 208 G N -0.015 108.729 108.800 -0.094 0.000 2.179 208 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 208 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 208 G C -0.064 174.636 174.900 -0.333 0.000 0.990 208 G CA -0.432 44.542 45.100 -0.210 0.000 0.646 208 G HN 0.091 nan 8.290 nan 0.000 0.517 209 L N 0.068 121.127 121.223 -0.273 0.000 2.466 209 L HA 0.812 5.153 4.340 0.001 0.000 0.257 209 L C 0.706 177.405 176.870 -0.285 0.000 1.189 209 L CA -0.078 54.619 54.840 -0.238 0.000 0.813 209 L CB 0.274 42.188 42.059 -0.241 0.000 1.118 209 L HN 0.086 nan 8.230 nan 0.000 0.471 210 F N -1.005 118.938 119.950 -0.011 0.000 2.697 210 F HA 0.418 4.946 4.527 0.001 0.000 0.386 210 F C 0.222 176.059 175.800 0.063 0.000 1.154 210 F CA -0.649 57.356 58.000 0.007 0.000 1.108 210 F CB 0.611 39.592 39.000 -0.032 0.000 1.429 210 F HN 0.335 nan 8.300 nan 0.000 0.509 211 H N -0.577 118.712 119.070 0.364 0.000 2.580 211 H HA 0.325 4.881 4.556 0.001 0.000 0.322 211 H C -0.370 175.054 175.328 0.160 0.000 1.082 211 H CA -0.497 55.681 56.048 0.217 0.000 1.383 211 H CB 1.445 31.318 29.762 0.186 0.000 1.450 211 H HN 0.373 nan 8.280 nan 0.000 0.505 212 S N 1.970 117.852 115.700 0.304 0.000 2.610 212 S HA 0.361 4.832 4.470 0.001 0.000 0.273 212 S C 1.065 175.824 174.600 0.265 0.000 1.274 212 S CA -0.200 58.147 58.200 0.246 0.000 1.023 212 S CB 1.166 64.514 63.200 0.247 0.000 0.962 212 S HN 0.769 nan 8.310 nan 0.000 0.523 213 A N 3.809 126.756 122.820 0.211 0.000 1.984 213 A HA 0.200 4.520 4.320 0.001 0.000 0.214 213 A C 0.862 178.608 177.584 0.270 0.000 1.173 213 A CA 0.162 52.327 52.037 0.213 0.000 0.673 213 A CB -0.499 18.571 19.000 0.116 0.000 0.830 213 A HN 0.806 nan 8.150 nan 0.000 0.453 214 N N 1.748 120.559 118.700 0.185 0.000 2.434 214 N HA 0.017 4.758 4.740 0.001 0.000 0.268 214 N C 1.183 176.663 175.510 -0.050 0.000 1.256 214 N CA 0.984 54.079 53.050 0.075 0.000 0.914 214 N CB 1.019 39.537 38.487 0.051 0.000 1.088 214 N HN 0.503 nan 8.380 nan 0.000 0.478 215 T N -0.160 114.217 114.554 -0.295 0.000 2.946 215 T HA -0.218 4.133 4.350 0.001 0.000 0.271 215 T C 1.426 175.868 174.700 -0.430 0.000 1.104 215 T CA 1.243 62.830 62.100 -0.855 0.000 1.114 215 T CB -0.054 68.506 68.868 -0.513 0.000 0.867 215 T HN 0.680 nan 8.240 nan 0.000 0.513 216 E N 2.334 122.432 120.200 -0.170 0.000 2.046 216 E HA 0.162 4.512 4.350 0.001 0.000 0.190 216 E C 1.394 177.946 176.600 -0.081 0.000 0.982 216 E CA 0.492 56.845 56.400 -0.078 0.000 0.800 216 E CB -0.521 29.143 29.700 -0.060 0.000 0.756 216 E HN 0.577 nan 8.360 nan 0.000 0.449 217 A N 1.611 124.422 122.820 -0.014 0.000 2.547 217 A HA 0.189 4.510 4.320 0.001 0.000 0.233 217 A C 0.277 177.933 177.584 0.120 0.000 1.067 217 A CA -0.392 51.675 52.037 0.050 0.000 0.763 217 A CB 0.087 19.160 19.000 0.121 0.000 1.007 217 A HN 0.352 nan 8.150 nan 0.000 0.506 221 P HA -0.064 nan 4.420 nan 0.000 0.221 221 P C -0.018 177.120 177.300 -0.269 0.000 1.150 221 P CA 0.846 63.665 63.100 -0.469 0.000 0.800 221 P CB 0.583 31.786 31.700 -0.828 0.000 0.787 222 L N 0.572 121.639 121.223 -0.259 0.000 2.360 222 L HA 0.108 4.448 4.340 0.001 0.000 0.276 222 L C 0.479 177.520 176.870 0.286 0.000 1.121 222 L CA -1.217 53.651 54.840 0.048 0.000 0.845 222 L CB -1.482 40.660 42.059 0.137 0.000 1.143 222 L HN -0.000 nan 8.230 nan 0.000 0.452 223 Y N 3.310 123.651 120.300 0.069 0.000 2.828 223 Y HA -0.110 4.441 4.550 0.001 0.000 0.359 223 Y C 1.591 177.578 175.900 0.145 0.000 1.258 223 Y CA 0.292 58.453 58.100 0.101 0.000 1.652 223 Y CB -0.259 38.226 38.460 0.041 0.000 1.232 223 Y HN 0.676 nan 8.280 nan 0.000 0.513 224 H N 3.076 122.233 119.070 0.146 0.000 2.267 224 H HA -0.059 4.498 4.556 0.001 0.000 0.297 224 H C 1.009 176.183 175.328 -0.256 0.000 1.080 224 H CA 1.831 57.869 56.048 -0.017 0.000 1.278 224 H CB 0.276 30.108 29.762 0.116 0.000 1.365 224 H HN 0.775 nan 8.280 nan 0.000 0.489 225 S N -1.988 113.567 115.700 -0.242 0.000 3.976 225 S HA -0.124 4.346 4.470 0.001 0.000 0.652 225 S C -1.367 173.269 174.600 0.060 0.000 1.522 225 S CA 0.217 58.252 58.200 -0.275 0.000 1.667 225 S CB -0.809 62.152 63.200 -0.399 0.000 0.332 225 S HN 0.438 nan 8.310 nan 0.000 1.594 226 L N -0.321 120.938 121.223 0.060 0.000 2.724 226 L HA 0.594 4.934 4.340 0.001 0.000 0.258 226 L C 0.702 177.619 176.870 0.079 0.000 0.967 226 L CA 0.068 54.977 54.840 0.115 0.000 0.891 226 L CB 1.664 43.828 42.059 0.174 0.000 1.456 226 L HN 0.869 nan 8.230 nan 0.000 0.416 227 T N -1.620 112.979 114.554 0.075 0.000 3.045 227 T HA 0.094 4.445 4.350 0.001 0.000 0.239 227 T C 0.074 174.812 174.700 0.063 0.000 1.008 227 T CA 0.446 62.578 62.100 0.054 0.000 1.143 227 T CB 0.030 68.921 68.868 0.039 0.000 0.894 227 T HN 0.581 nan 8.240 nan 0.000 0.451 228 D N 4.795 125.241 120.400 0.076 0.000 2.892 228 D HA 0.001 4.641 4.640 0.001 0.000 0.229 228 D C 1.855 178.216 176.300 0.101 0.000 1.124 228 D CA -0.004 54.043 54.000 0.078 0.000 1.060 228 D CB -0.115 40.731 40.800 0.078 0.000 1.182 228 D HN 0.281 nan 8.370 nan 0.000 0.439 229 L N -0.798 120.476 121.223 0.086 0.000 2.223 229 L HA -0.320 4.020 4.340 0.001 0.000 0.230 229 L C 1.458 178.385 176.870 0.096 0.000 1.110 229 L CA 2.102 56.992 54.840 0.084 0.000 0.834 229 L CB -2.424 39.666 42.059 0.050 0.000 0.915 229 L HN 0.133 nan 8.230 nan 0.000 0.450 230 T N -1.709 112.896 114.554 0.084 0.000 2.971 230 T HA 0.130 4.481 4.350 0.001 0.000 0.252 230 T C 1.557 176.324 174.700 0.112 0.000 1.022 230 T CA 0.246 62.398 62.100 0.086 0.000 0.980 230 T CB 0.165 69.059 68.868 0.043 0.000 1.044 230 T HN 0.150 nan 8.240 nan 0.000 0.501 231 R N 1.740 122.298 120.500 0.097 0.000 2.386 231 R HA 0.195 4.536 4.340 0.001 0.000 0.216 231 R C -0.233 176.110 176.300 0.071 0.000 1.119 231 R CA -0.544 55.594 56.100 0.064 0.000 1.158 231 R CB -1.715 28.608 30.300 0.038 0.000 1.057 231 R HN 0.329 nan 8.270 nan 0.000 0.489 232 F N 1.489 121.461 119.950 0.037 0.000 2.494 232 F HA 0.235 4.762 4.527 0.001 0.000 0.369 232 F C -0.389 175.416 175.800 0.008 0.000 1.098 232 F CA -0.155 57.869 58.000 0.040 0.000 1.154 232 F CB 0.294 39.378 39.000 0.141 0.000 1.103 232 F HN -0.001 nan 8.300 nan 0.000 0.549 233 R N 6.286 126.327 120.500 -0.766 0.000 2.513 233 R HA 0.418 4.758 4.340 0.001 0.000 0.301 233 R C -1.471 174.370 176.300 -0.765 0.000 0.968 233 R CA -1.358 54.387 56.100 -0.591 0.000 0.872 233 R CB 1.657 31.788 30.300 -0.282 0.000 1.177 233 R HN 0.529 nan 8.270 nan 0.000 0.444 234 L N 3.112 123.986 121.223 -0.582 0.000 2.500 234 L HA 0.037 4.377 4.340 0.001 0.000 0.272 234 L C 0.416 177.136 176.870 -0.250 0.000 1.149 234 L CA 0.602 55.196 54.840 -0.410 0.000 0.897 234 L CB 0.540 42.435 42.059 -0.273 0.000 1.178 234 L HN 0.795 nan 8.230 nan 0.000 0.473 235 S N 3.764 119.342 115.700 -0.204 0.000 2.573 235 S HA 0.032 4.503 4.470 0.001 0.000 0.277 235 S C 0.943 175.511 174.600 -0.053 0.000 1.346 235 S CA -0.506 57.624 58.200 -0.117 0.000 1.034 235 S CB 0.630 63.782 63.200 -0.080 0.000 0.879 235 S HN 0.635 nan 8.310 nan 0.000 0.528 236 Q N 0.781 120.560 119.800 -0.034 0.000 2.368 236 Q HA -0.143 4.197 4.340 0.001 0.000 0.210 236 Q C 1.348 177.362 176.000 0.023 0.000 0.982 236 Q CA 1.482 57.282 55.803 -0.004 0.000 0.884 236 Q CB -0.649 28.086 28.738 -0.005 0.000 0.933 236 Q HN 0.927 nan 8.270 nan 0.000 0.460 237 D N 1.148 121.563 120.400 0.025 0.000 2.084 237 D HA -0.140 4.500 4.640 0.001 0.000 0.196 237 D C 1.194 177.545 176.300 0.086 0.000 0.985 237 D CA 1.184 55.215 54.000 0.052 0.000 0.826 237 D CB 0.164 40.997 40.800 0.054 0.000 0.978 237 D HN 0.101 nan 8.370 nan 0.000 0.456 238 D N 0.100 120.559 120.400 0.099 0.000 2.084 238 D HA -0.114 4.527 4.640 0.001 0.000 0.196 238 D C 2.415 178.836 176.300 0.203 0.000 0.985 238 D CA 0.621 54.729 54.000 0.180 0.000 0.826 238 D CB -0.279 40.631 40.800 0.183 0.000 0.978 238 D HN 0.353 nan 8.370 nan 0.000 0.456 239 I N 1.633 122.279 120.570 0.125 0.000 2.118 239 I HA -0.287 3.884 4.170 0.001 0.000 0.241 239 I C 2.070 178.264 176.117 0.127 0.000 1.070 239 I CA 1.030 62.405 61.300 0.126 0.000 1.327 239 I CB -0.361 37.674 38.000 0.059 0.000 1.034 239 I HN -0.031 nan 8.210 nan 0.000 0.405 240 N N 0.992 119.747 118.700 0.092 0.000 2.309 240 N HA -0.092 4.648 4.740 0.001 0.000 0.182 240 N C 1.801 177.364 175.510 0.087 0.000 1.018 240 N CA 1.387 54.484 53.050 0.077 0.000 0.876 240 N CB -0.353 38.167 38.487 0.054 0.000 0.972 240 N HN 0.476 nan 8.380 nan 0.000 0.434 241 G N 1.700 110.567 108.800 0.112 0.000 2.505 241 G HA2 -0.187 3.773 3.960 0.001 0.000 0.214 241 G HA3 -0.187 3.773 3.960 0.001 0.000 0.214 241 G C 1.569 176.535 174.900 0.110 0.000 1.237 241 G CA 0.376 45.543 45.100 0.111 0.000 0.802 241 G HN 0.230 nan 8.290 nan 0.000 0.549 242 I N 0.575 121.257 120.570 0.187 0.000 2.208 242 I HA -0.198 3.972 4.170 0.001 0.000 0.245 242 I C 2.794 179.027 176.117 0.192 0.000 1.097 242 I CA 1.791 63.224 61.300 0.222 0.000 1.363 242 I CB -0.298 37.966 38.000 0.441 0.000 1.051 242 I HN 0.276 nan 8.210 nan 0.000 0.413 243 Q N -0.185 119.721 119.800 0.177 0.000 2.170 243 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 243 Q C 2.153 178.196 176.000 0.071 0.000 0.976 243 Q CA 1.755 57.640 55.803 0.137 0.000 0.858 243 Q CB -0.200 28.608 28.738 0.116 0.000 0.907 243 Q HN 0.733 nan 8.270 nan 0.000 0.433 244 S N -0.521 115.205 115.700 0.043 0.000 2.595 244 S HA -0.064 4.407 4.470 0.001 0.000 0.235 244 S C 1.468 176.038 174.600 -0.050 0.000 0.974 244 S CA 0.460 58.665 58.200 0.008 0.000 0.942 244 S CB 0.131 63.340 63.200 0.015 0.000 0.766 244 S HN 0.141 nan 8.310 nan 0.000 0.536 245 L N -0.724 120.431 121.223 -0.113 0.000 2.435 245 L HA 0.454 4.794 4.340 0.001 0.000 0.195 245 L C 1.029 177.652 176.870 -0.411 0.000 1.072 245 L CA 1.136 55.770 54.840 -0.344 0.000 0.833 245 L CB -0.381 41.342 42.059 -0.560 0.000 1.081 245 L HN 0.266 nan 8.230 nan 0.000 0.485 246 Y N -0.385 119.947 120.300 0.052 0.000 2.481 246 Y HA 0.615 5.166 4.550 0.001 0.000 0.247 246 Y C 1.169 177.090 175.900 0.035 0.000 1.151 246 Y CA -0.126 58.000 58.100 0.042 0.000 1.238 246 Y CB -0.101 38.388 38.460 0.047 0.000 1.179 246 Y HN 0.144 nan 8.280 nan 0.000 0.524 247 G N 1.258 110.146 108.800 0.146 0.000 2.756 247 G HA2 -0.151 3.809 3.960 0.001 0.000 0.678 247 G HA3 -0.151 3.809 3.960 0.001 0.000 0.678 247 G C -3.015 171.953 174.900 0.114 0.000 1.349 247 G CA -1.043 44.121 45.100 0.106 0.000 0.847 247 G HN -0.015 nan 8.290 nan 0.000 0.548 248 P HA 0.407 nan 4.420 nan 0.000 0.278 248 P C -2.702 174.641 177.300 0.071 0.000 1.258 248 P CA -1.508 61.639 63.100 0.078 0.000 0.811 248 P CB 1.285 33.020 31.700 0.059 0.000 1.063 249 P HA 0.262 nan 4.420 nan 0.000 0.286 249 P C -2.314 175.013 177.300 0.047 0.000 1.321 249 P CA -1.705 61.430 63.100 0.059 0.000 0.790 249 P CB 0.053 31.792 31.700 0.065 0.000 0.897 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.121 63.100 0.035 0.000 0.800 250 P CB 0.000 31.720 31.700 0.033 0.000 0.726