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 2ozr_1_C DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.863 175.900 -0.061 0.000 1.272 83 Y CA 0.000 58.069 58.100 -0.051 0.000 1.940 83 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 84 N N 1.369 120.195 118.700 0.210 0.000 2.839 84 N HA 0.402 5.145 4.740 0.005 0.000 0.258 84 N C -1.322 174.194 175.510 0.010 0.000 1.150 84 N CA -0.261 52.828 53.050 0.065 0.000 0.957 84 N CB 2.574 41.019 38.487 -0.071 0.000 1.560 84 N HN 0.952 nan 8.380 nan 0.000 0.588 85 V N -0.029 119.929 119.914 0.073 0.000 3.003 85 V HA 0.560 4.683 4.120 0.005 0.000 0.305 85 V C 0.765 176.833 176.094 -0.043 0.000 1.078 85 V CA -0.443 61.846 62.300 -0.019 0.000 1.083 85 V CB 0.184 32.039 31.823 0.052 0.000 1.039 85 V HN 0.377 nan 8.190 nan 0.000 0.481 86 F N 2.299 122.263 119.950 0.024 0.000 2.589 86 F HA 0.308 4.838 4.527 0.005 0.000 0.352 86 F C -1.252 174.547 175.800 -0.001 0.000 1.168 86 F CA -0.698 57.305 58.000 0.005 0.000 1.353 86 F CB -0.206 38.790 39.000 -0.008 0.000 1.116 86 F HN 0.447 nan 8.300 nan 0.000 0.608 87 P HA -0.004 nan 4.420 nan 0.000 0.267 87 P C -0.035 177.305 177.300 0.068 0.000 1.201 87 P CA 0.154 63.313 63.100 0.098 0.000 0.775 87 P CB 0.498 32.233 31.700 0.060 0.000 0.854 88 R N -0.231 120.286 120.500 0.029 0.000 2.210 88 R HA 0.126 4.469 4.340 0.005 0.000 0.203 88 R C 0.747 177.038 176.300 -0.016 0.000 1.010 88 R CA 0.538 56.647 56.100 0.014 0.000 1.008 88 R CB -0.057 30.248 30.300 0.009 0.000 0.923 88 R HN 0.414 nan 8.270 nan 0.000 0.469 89 T N 0.383 114.914 114.554 -0.039 0.000 2.916 89 T HA 0.344 4.697 4.350 0.005 0.000 0.305 89 T C -0.988 173.656 174.700 -0.092 0.000 1.119 89 T CA -0.727 61.333 62.100 -0.066 0.000 1.008 89 T CB 1.488 70.310 68.868 -0.076 0.000 1.129 89 T HN 0.028 nan 8.240 nan 0.000 0.480 90 L N 5.339 126.496 121.223 -0.112 0.000 2.699 90 L HA 0.261 4.604 4.340 0.005 0.000 0.283 90 L C 0.617 177.381 176.870 -0.177 0.000 1.166 90 L CA 0.395 55.141 54.840 -0.157 0.000 1.043 90 L CB -0.674 41.291 42.059 -0.156 0.000 1.369 90 L HN 0.542 nan 8.230 nan 0.000 0.462 91 K N 1.696 121.984 120.400 -0.186 0.000 2.480 91 K HA 0.460 4.783 4.320 0.005 0.000 0.258 91 K C -1.532 175.001 176.600 -0.110 0.000 0.990 91 K CA -1.078 55.131 56.287 -0.129 0.000 0.857 91 K CB 1.154 33.541 32.500 -0.187 0.000 1.384 91 K HN 0.018 nan 8.250 nan 0.000 0.446 92 W N 1.459 122.915 121.300 0.259 0.000 2.287 92 W HA 0.135 4.798 4.660 0.005 0.000 0.313 92 W C 1.278 177.904 176.519 0.179 0.000 1.267 92 W CA -0.248 57.212 57.345 0.191 0.000 1.201 92 W CB 1.444 30.989 29.460 0.141 0.000 1.196 92 W HN 0.812 nan 8.180 nan 0.000 0.536 93 S N 2.031 117.920 115.700 0.315 0.000 2.671 93 S HA 0.075 4.548 4.470 0.005 0.000 0.220 93 S C 0.124 174.831 174.600 0.179 0.000 0.951 93 S CA -0.312 58.006 58.200 0.197 0.000 0.932 93 S CB -0.557 62.720 63.200 0.128 0.000 0.777 93 S HN 0.507 nan 8.310 nan 0.000 0.508 94 K N -0.987 119.542 120.400 0.215 0.000 2.512 94 K HA 0.517 4.840 4.320 0.005 0.000 0.263 94 K C -0.020 176.594 176.600 0.025 0.000 0.966 94 K CA -1.095 55.250 56.287 0.096 0.000 0.851 94 K CB 0.943 33.474 32.500 0.051 0.000 1.395 94 K HN -0.141 nan 8.250 nan 0.000 0.440 95 M N 0.413 119.978 119.600 -0.059 0.000 2.447 95 M HA 0.112 4.595 4.480 0.005 0.000 0.266 95 M C -0.182 175.936 176.300 -0.304 0.000 1.120 95 M CA 0.522 55.720 55.300 -0.170 0.000 1.166 95 M CB -0.907 31.627 32.600 -0.109 0.000 1.349 95 M HN 0.571 nan 8.290 nan 0.000 0.463 96 N N 2.361 120.921 118.700 -0.232 0.000 2.399 96 N HA 0.302 5.045 4.740 0.005 0.000 0.259 96 N C -0.725 174.584 175.510 -0.335 0.000 1.160 96 N CA 0.284 53.174 53.050 -0.266 0.000 0.946 96 N CB 0.574 38.962 38.487 -0.166 0.000 1.156 96 N HN 0.227 nan 8.380 nan 0.000 0.489 97 L N 0.939 121.877 121.223 -0.474 0.000 2.333 97 L HA 0.557 4.900 4.340 0.005 0.000 0.269 97 L C 0.855 177.551 176.870 -0.290 0.000 1.010 97 L CA -0.840 53.713 54.840 -0.477 0.000 0.818 97 L CB 1.908 43.559 42.059 -0.680 0.000 1.306 97 L HN 0.405 nan 8.230 nan 0.000 0.430 98 T N -1.764 112.643 114.554 -0.244 0.000 2.932 98 T HA 0.730 5.083 4.350 0.005 0.000 0.289 98 T C -0.890 173.733 174.700 -0.128 0.000 1.039 98 T CA -0.653 61.339 62.100 -0.181 0.000 1.024 98 T CB 1.803 70.563 68.868 -0.181 0.000 1.090 98 T HN 0.535 nan 8.240 nan 0.000 0.496 99 Y N -0.887 119.237 120.300 -0.293 0.000 2.615 99 Y HA 0.832 5.384 4.550 0.004 0.000 0.341 99 Y C -0.837 174.942 175.900 -0.202 0.000 1.089 99 Y CA -1.506 56.422 58.100 -0.286 0.000 1.049 99 Y CB 1.843 40.012 38.460 -0.485 0.000 1.296 99 Y HN 0.959 nan 8.280 nan 0.000 0.470 100 R N 3.074 123.542 120.500 -0.054 0.000 2.522 100 R HA 0.519 4.862 4.340 0.005 0.000 0.283 100 R C -1.956 174.314 176.300 -0.050 0.000 1.074 100 R CA -0.722 55.300 56.100 -0.131 0.000 0.925 100 R CB 1.449 31.684 30.300 -0.107 0.000 1.205 100 R HN 0.964 nan 8.270 nan 0.000 0.436 101 I N 5.874 126.396 120.570 -0.079 0.000 2.260 101 I HA 0.061 4.234 4.170 0.005 0.000 0.297 101 I C 1.465 177.530 176.117 -0.087 0.000 1.143 101 I CA -0.346 60.883 61.300 -0.119 0.000 1.271 101 I CB 1.187 39.083 38.000 -0.173 0.000 1.461 101 I HN 0.463 nan 8.210 nan 0.000 0.530 102 V N 5.141 125.034 119.914 -0.035 0.000 2.358 102 V HA -0.186 3.937 4.120 0.005 0.000 0.246 102 V C 0.783 176.925 176.094 0.080 0.000 1.047 102 V CA 1.598 63.913 62.300 0.026 0.000 1.035 102 V CB -1.046 30.799 31.823 0.037 0.000 0.658 102 V HN 0.989 nan 8.190 nan 0.000 0.452 103 N N -2.300 116.459 118.700 0.099 0.000 2.972 103 N HA 0.384 5.126 4.740 0.005 0.000 0.262 103 N C -1.547 174.070 175.510 0.179 0.000 1.478 103 N CA -0.916 52.259 53.050 0.208 0.000 0.841 103 N CB 1.218 39.841 38.487 0.228 0.000 1.512 103 N HN 0.052 nan 8.380 nan 0.000 0.548 104 Y N -1.387 118.988 120.300 0.124 0.000 2.536 104 Y HA 0.542 5.095 4.550 0.005 0.000 0.347 104 Y C 0.625 176.278 175.900 -0.411 0.000 1.000 104 Y CA -0.790 57.245 58.100 -0.109 0.000 1.051 104 Y CB 2.286 40.724 38.460 -0.037 0.000 1.259 104 Y HN 0.616 nan 8.280 nan 0.000 0.468 105 T N 3.125 117.154 114.554 -0.874 0.000 2.918 105 T HA 0.159 4.512 4.350 0.005 0.000 0.302 105 T C -1.816 172.788 174.700 -0.161 0.000 1.045 105 T CA -1.438 60.292 62.100 -0.617 0.000 1.114 105 T CB 0.609 69.000 68.868 -0.794 0.000 0.965 105 T HN 0.433 nan 8.240 nan 0.000 0.540 106 P HA 0.120 nan 4.420 nan 0.000 0.237 106 P C 0.429 177.718 177.300 -0.018 0.000 1.178 106 P CA 0.399 63.489 63.100 -0.017 0.000 0.766 106 P CB 0.222 31.924 31.700 0.003 0.000 0.876 107 D N -1.293 119.099 120.400 -0.013 0.000 2.333 107 D HA 0.115 4.758 4.640 0.005 0.000 0.208 107 D C 0.859 177.160 176.300 0.003 0.000 0.984 107 D CA 0.885 54.891 54.000 0.011 0.000 0.873 107 D CB 0.172 41.012 40.800 0.066 0.000 0.935 107 D HN 0.244 nan 8.370 nan 0.000 0.521 108 M N -0.464 119.129 119.600 -0.013 0.000 2.593 108 M HA 0.211 4.694 4.480 0.005 0.000 0.290 108 M C -0.185 176.111 176.300 -0.006 0.000 1.244 108 M CA -0.772 54.522 55.300 -0.009 0.000 0.857 108 M CB 2.657 35.251 32.600 -0.010 0.000 1.738 108 M HN -0.260 nan 8.290 nan 0.000 0.461 109 T N -3.215 111.331 114.554 -0.013 0.000 2.856 109 T HA 0.175 4.528 4.350 0.005 0.000 0.306 109 T C 0.846 175.582 174.700 0.059 0.000 1.062 109 T CA 0.062 62.140 62.100 -0.036 0.000 1.083 109 T CB 0.388 69.231 68.868 -0.042 0.000 0.984 109 T HN 0.719 nan 8.240 nan 0.000 0.542 110 H N 0.664 119.670 119.070 -0.106 0.000 2.319 110 H HA -0.114 4.445 4.556 0.005 0.000 0.297 110 H C 2.657 178.008 175.328 0.038 0.000 1.097 110 H CA 1.365 57.306 56.048 -0.178 0.000 1.285 110 H CB -0.106 29.402 29.762 -0.423 0.000 1.368 110 H HN 0.614 nan 8.280 nan 0.000 0.495 111 S N 0.225 116.007 115.700 0.136 0.000 2.359 111 S HA -0.191 4.282 4.470 0.005 0.000 0.224 111 S C 1.951 176.603 174.600 0.086 0.000 1.035 111 S CA 1.301 59.563 58.200 0.104 0.000 1.018 111 S CB -0.160 63.073 63.200 0.055 0.000 0.876 111 S HN 0.444 nan 8.310 nan 0.000 0.448 112 E N 0.138 120.370 120.200 0.054 0.000 2.058 112 E HA -0.140 4.213 4.350 0.005 0.000 0.194 112 E C 2.110 178.702 176.600 -0.014 0.000 0.997 112 E CA 1.379 57.788 56.400 0.015 0.000 0.801 112 E CB -0.165 29.536 29.700 0.002 0.000 0.746 112 E HN 0.272 nan 8.360 nan 0.000 0.450 113 V N 1.216 121.142 119.914 0.020 0.000 2.295 113 V HA -0.262 3.861 4.120 0.005 0.000 0.246 113 V C 1.960 178.029 176.094 -0.042 0.000 1.049 113 V CA 1.991 64.237 62.300 -0.090 0.000 1.024 113 V CB -0.455 31.435 31.823 0.112 0.000 0.648 113 V HN 0.246 nan 8.190 nan 0.000 0.447 114 E N -0.150 120.174 120.200 0.206 0.000 2.110 114 E HA -0.262 4.091 4.350 0.005 0.000 0.193 114 E C 2.268 178.981 176.600 0.188 0.000 0.988 114 E CA 1.382 57.945 56.400 0.271 0.000 0.804 114 E CB -0.155 29.708 29.700 0.272 0.000 0.745 114 E HN 0.514 nan 8.360 nan 0.000 0.458 115 K N 0.554 121.009 120.400 0.091 0.000 2.057 115 K HA -0.092 4.231 4.320 0.005 0.000 0.206 115 K C 2.155 178.754 176.600 -0.001 0.000 1.050 115 K CA 1.023 57.336 56.287 0.044 0.000 0.935 115 K CB -0.075 32.430 32.500 0.008 0.000 0.715 115 K HN 0.095 nan 8.250 nan 0.000 0.439 116 A N 0.713 123.491 122.820 -0.070 0.000 1.883 116 A HA -0.143 4.180 4.320 0.005 0.000 0.217 116 A C 2.011 179.603 177.584 0.014 0.000 1.186 116 A CA 1.402 53.385 52.037 -0.091 0.000 0.624 116 A CB -0.934 17.913 19.000 -0.256 0.000 0.822 116 A HN 0.389 nan 8.150 nan 0.000 0.444 117 F N -0.234 119.756 119.950 0.067 0.000 2.146 117 F HA -0.144 4.386 4.527 0.004 0.000 0.298 117 F C 2.429 178.313 175.800 0.140 0.000 1.096 117 F CA 1.478 59.525 58.000 0.079 0.000 1.275 117 F CB -0.043 39.033 39.000 0.128 0.000 1.008 117 F HN 0.185 nan 8.300 nan 0.000 0.480 118 K N 1.104 121.718 120.400 0.357 0.000 2.032 118 K HA -0.257 4.066 4.320 0.005 0.000 0.209 118 K C 2.181 178.905 176.600 0.208 0.000 1.048 118 K CA 1.629 58.093 56.287 0.296 0.000 0.927 118 K CB -0.168 32.469 32.500 0.229 0.000 0.712 118 K HN 0.110 nan 8.250 nan 0.000 0.441 119 K N -0.059 120.410 120.400 0.115 0.000 2.057 119 K HA -0.101 4.222 4.320 0.005 0.000 0.206 119 K C 2.018 178.724 176.600 0.176 0.000 1.050 119 K CA 1.091 57.387 56.287 0.015 0.000 0.935 119 K CB -0.171 32.139 32.500 -0.317 0.000 0.715 119 K HN 0.229 nan 8.250 nan 0.000 0.439 120 A N 0.638 123.638 122.820 0.300 0.000 1.917 120 A HA -0.182 4.141 4.320 0.005 0.000 0.219 120 A C 1.952 179.593 177.584 0.095 0.000 1.182 120 A CA 1.533 53.652 52.037 0.136 0.000 0.633 120 A CB -0.869 18.122 19.000 -0.016 0.000 0.819 120 A HN 0.386 nan 8.150 nan 0.000 0.448 121 F N -0.469 119.550 119.950 0.116 0.000 2.206 121 F HA -0.050 4.479 4.527 0.004 0.000 0.298 121 F C 2.300 178.102 175.800 0.004 0.000 1.090 121 F CA 1.526 59.394 58.000 -0.220 0.000 1.323 121 F CB -0.009 38.543 39.000 -0.747 0.000 1.028 121 F HN 0.139 nan 8.300 nan 0.000 0.492 122 K N 0.529 121.068 120.400 0.232 0.000 2.209 122 K HA -0.133 4.190 4.320 0.005 0.000 0.204 122 K C 1.961 178.636 176.600 0.125 0.000 1.048 122 K CA 0.845 57.248 56.287 0.193 0.000 0.940 122 K CB -0.173 32.404 32.500 0.128 0.000 0.729 122 K HN 0.097 nan 8.250 nan 0.000 0.451 123 V N 0.154 120.071 119.914 0.005 0.000 2.392 123 V HA -0.250 3.873 4.120 0.005 0.000 0.249 123 V C 1.493 177.444 176.094 -0.238 0.000 1.059 123 V CA 1.960 64.136 62.300 -0.206 0.000 1.051 123 V CB -0.407 31.121 31.823 -0.491 0.000 0.658 123 V HN 0.472 nan 8.190 nan 0.000 0.455 124 W N -0.331 121.094 121.300 0.207 0.000 2.588 124 W HA -0.012 4.651 4.660 0.005 0.000 0.277 124 W C 2.778 179.464 176.519 0.279 0.000 1.221 124 W CA 0.779 58.274 57.345 0.250 0.000 1.355 124 W CB -0.495 29.138 29.460 0.288 0.000 1.083 124 W HN 0.251 nan 8.180 nan 0.000 0.581 125 S N -0.387 115.643 115.700 0.550 0.000 2.428 125 S HA -0.162 4.311 4.470 0.005 0.000 0.230 125 S C 1.263 176.002 174.600 0.231 0.000 1.014 125 S CA 1.384 59.813 58.200 0.382 0.000 0.957 125 S CB -0.488 62.968 63.200 0.427 0.000 0.784 125 S HN 0.057 nan 8.310 nan 0.000 0.499 126 D N 1.575 122.098 120.400 0.205 0.000 2.263 126 D HA -0.026 4.617 4.640 0.005 0.000 0.208 126 D C 1.546 177.928 176.300 0.137 0.000 0.971 126 D CA 1.255 55.342 54.000 0.145 0.000 0.867 126 D CB 0.099 40.971 40.800 0.119 0.000 0.929 126 D HN 0.590 nan 8.370 nan 0.000 0.492 127 V N -2.835 117.181 119.914 0.170 0.000 3.159 127 V HA 0.377 4.500 4.120 0.005 0.000 0.333 127 V C 0.221 176.428 176.094 0.188 0.000 1.424 127 V CA 0.047 62.445 62.300 0.164 0.000 1.125 127 V CB 0.114 32.036 31.823 0.165 0.000 1.075 127 V HN 0.040 nan 8.190 nan 0.000 0.482 128 T N -3.691 110.971 114.554 0.180 0.000 2.816 128 T HA 0.617 4.970 4.350 0.005 0.000 0.299 128 T C -2.918 171.838 174.700 0.093 0.000 1.230 128 T CA -1.186 61.012 62.100 0.163 0.000 1.007 128 T CB 1.726 70.707 68.868 0.188 0.000 1.289 128 T HN -0.024 nan 8.240 nan 0.000 0.508 129 P HA 0.269 nan 4.420 nan 0.000 0.249 129 P C 0.114 177.365 177.300 -0.081 0.000 1.241 129 P CA -0.160 62.947 63.100 0.011 0.000 0.781 129 P CB -0.211 31.507 31.700 0.030 0.000 1.088 130 L N 0.701 121.836 121.223 -0.146 0.000 2.490 130 L HA 0.092 4.435 4.340 0.005 0.000 0.274 130 L C 0.953 177.573 176.870 -0.416 0.000 1.201 130 L CA 0.419 55.026 54.840 -0.388 0.000 0.869 130 L CB 0.003 41.744 42.059 -0.529 0.000 1.123 130 L HN 0.081 nan 8.230 nan 0.000 0.484 131 N N 3.078 121.433 118.700 -0.574 0.000 2.354 131 N HA 0.387 5.130 4.740 0.005 0.000 0.287 131 N C -1.637 173.499 175.510 -0.625 0.000 1.016 131 N CA -0.469 52.335 53.050 -0.411 0.000 0.871 131 N CB 1.308 39.655 38.487 -0.234 0.000 1.299 131 N HN 0.212 nan 8.380 nan 0.000 0.482 132 F N 1.149 121.018 119.950 -0.136 0.000 2.426 132 F HA 0.343 4.873 4.527 0.004 0.000 0.348 132 F C 0.462 176.185 175.800 -0.127 0.000 1.124 132 F CA -0.416 57.454 58.000 -0.216 0.000 1.008 132 F CB 1.997 40.763 39.000 -0.390 0.000 1.139 132 F HN 0.127 nan 8.300 nan 0.000 0.452 133 T N 3.481 118.025 114.554 -0.017 0.000 2.792 133 T HA 0.371 4.724 4.350 0.005 0.000 0.280 133 T C -0.168 174.345 174.700 -0.311 0.000 0.990 133 T CA -0.770 61.271 62.100 -0.099 0.000 0.960 133 T CB 1.298 70.099 68.868 -0.113 0.000 0.939 133 T HN 0.476 nan 8.240 nan 0.000 0.439 134 R N 3.125 123.360 120.500 -0.442 0.000 2.438 134 R HA 0.432 4.775 4.340 0.005 0.000 0.287 134 R C -0.778 175.253 176.300 -0.449 0.000 1.077 134 R CA -0.343 55.233 56.100 -0.875 0.000 1.034 134 R CB 0.327 30.202 30.300 -0.709 0.000 0.993 134 R HN 0.567 nan 8.270 nan 0.000 0.459 135 L N 4.121 125.066 121.223 -0.463 0.000 2.329 135 L HA 0.290 4.633 4.340 0.005 0.000 0.279 135 L C 1.118 177.878 176.870 -0.184 0.000 1.014 135 L CA -0.778 53.940 54.840 -0.204 0.000 0.814 135 L CB 1.907 43.870 42.059 -0.161 0.000 1.257 135 L HN 0.804 nan 8.230 nan 0.000 0.424 136 H N 0.479 119.485 119.070 -0.107 0.000 2.451 136 H HA 0.111 4.670 4.556 0.005 0.000 0.294 136 H C -0.488 174.821 175.328 -0.033 0.000 1.028 136 H CA 0.615 56.630 56.048 -0.054 0.000 1.349 136 H CB 0.952 30.695 29.762 -0.032 0.000 1.444 136 H HN 0.664 nan 8.280 nan 0.000 0.538 137 D N -1.641 118.802 120.400 0.072 0.000 2.614 137 D HA 0.465 5.108 4.640 0.005 0.000 0.264 137 D C 0.392 176.691 176.300 -0.001 0.000 1.092 137 D CA 0.185 54.204 54.000 0.032 0.000 1.071 137 D CB 2.119 42.940 40.800 0.035 0.000 1.443 137 D HN 0.337 nan 8.370 nan 0.000 0.528 138 G N -0.645 108.153 108.800 -0.003 0.000 2.681 138 G HA2 -0.186 3.777 3.960 0.005 0.000 0.220 138 G HA3 -0.186 3.777 3.960 0.005 0.000 0.220 138 G C -0.742 174.144 174.900 -0.024 0.000 1.353 138 G CA -0.663 44.429 45.100 -0.013 0.000 0.872 138 G HN 0.525 nan 8.290 nan 0.000 0.557 139 I N 1.669 122.224 120.570 -0.026 0.000 2.342 139 I HA 0.585 4.758 4.170 0.005 0.000 0.291 139 I C 0.946 177.038 176.117 -0.041 0.000 1.010 139 I CA 0.084 61.366 61.300 -0.030 0.000 1.308 139 I CB 1.299 39.286 38.000 -0.021 0.000 1.400 139 I HN 0.972 nan 8.210 nan 0.000 0.488 140 A N 4.725 127.516 122.820 -0.049 0.000 2.313 140 A HA 0.401 4.724 4.320 0.005 0.000 0.323 140 A C 0.608 178.163 177.584 -0.048 0.000 1.133 140 A CA -0.597 51.399 52.037 -0.069 0.000 0.847 140 A CB 0.766 19.710 19.000 -0.093 0.000 1.308 140 A HN 0.736 nan 8.150 nan 0.000 0.475 141 D N -0.072 120.273 120.400 -0.091 0.000 2.097 141 D HA -0.072 4.571 4.640 0.005 0.000 0.195 141 D C 0.215 176.517 176.300 0.005 0.000 0.989 141 D CA 1.772 55.718 54.000 -0.089 0.000 0.827 141 D CB -0.003 40.545 40.800 -0.419 0.000 0.966 141 D HN 0.484 nan 8.370 nan 0.000 0.456 142 I N 1.815 122.362 120.570 -0.037 0.000 2.359 142 I HA 0.112 4.285 4.170 0.005 0.000 0.284 142 I C -0.169 175.972 176.117 0.040 0.000 1.018 142 I CA -0.355 60.969 61.300 0.040 0.000 1.173 142 I CB 1.300 39.304 38.000 0.006 0.000 1.326 142 I HN -0.266 nan 8.210 nan 0.000 0.462 143 M N 7.399 127.028 119.600 0.049 0.000 2.113 143 M HA 0.476 4.959 4.480 0.005 0.000 0.352 143 M C -0.456 175.886 176.300 0.070 0.000 1.170 143 M CA -0.309 55.012 55.300 0.035 0.000 1.053 143 M CB 1.263 33.869 32.600 0.009 0.000 1.601 143 M HN 0.393 nan 8.290 nan 0.000 0.459 144 I N 3.100 123.684 120.570 0.023 0.000 2.339 144 I HA 0.387 4.560 4.170 0.005 0.000 0.290 144 I C 0.028 176.128 176.117 -0.028 0.000 0.994 144 I CA -0.231 61.055 61.300 -0.023 0.000 1.191 144 I CB 1.488 39.321 38.000 -0.278 0.000 1.343 144 I HN 0.714 nan 8.210 nan 0.000 0.458 145 S N 4.942 120.661 115.700 0.031 0.000 2.564 145 S HA 0.699 5.172 4.470 0.005 0.000 0.274 145 S C -0.963 173.569 174.600 -0.114 0.000 1.124 145 S CA -0.836 57.370 58.200 0.010 0.000 0.869 145 S CB 1.622 64.859 63.200 0.062 0.000 1.105 145 S HN 0.262 nan 8.310 nan 0.000 0.472 146 F N 0.608 120.621 119.950 0.104 0.000 2.450 146 F HA 0.839 5.369 4.527 0.005 0.000 0.332 146 F C 1.069 176.919 175.800 0.084 0.000 1.093 146 F CA 0.217 58.281 58.000 0.106 0.000 1.003 146 F CB 2.213 41.258 39.000 0.075 0.000 1.151 146 F HN 1.118 nan 8.300 nan 0.000 0.474 147 G N 1.899 110.843 108.800 0.240 0.000 2.559 147 G HA2 0.666 4.629 3.960 0.005 0.000 0.291 147 G HA3 0.666 4.629 3.960 0.005 0.000 0.291 147 G C -1.862 173.181 174.900 0.238 0.000 1.424 147 G CA -0.844 44.371 45.100 0.192 0.000 0.786 147 G HN 0.761 nan 8.290 nan 0.000 0.485 148 I N -3.375 117.364 120.570 0.280 0.000 2.934 148 I HA 0.751 4.924 4.170 0.005 0.000 0.306 148 I C 0.404 176.753 176.117 0.386 0.000 1.110 148 I CA -1.129 60.363 61.300 0.319 0.000 1.019 148 I CB 2.342 40.465 38.000 0.204 0.000 1.227 148 I HN 0.597 nan 8.210 nan 0.000 0.434 149 K N 1.252 121.892 120.400 0.400 0.000 1.824 149 K HA -0.208 4.115 4.320 0.005 0.000 0.120 149 K C -0.142 176.644 176.600 0.310 0.000 1.268 149 K CA 1.500 57.970 56.287 0.305 0.000 0.420 149 K CB -1.333 31.282 32.500 0.191 0.000 0.586 149 K HN 0.841 nan 8.250 nan 0.000 0.907 150 E N 2.867 123.171 120.200 0.172 0.000 2.290 150 E HA 0.068 4.421 4.350 0.005 0.000 0.277 150 E C 0.862 177.530 176.600 0.113 0.000 1.035 150 E CA 0.269 56.701 56.400 0.054 0.000 0.873 150 E CB 0.188 29.894 29.700 0.011 0.000 1.029 150 E HN 0.654 nan 8.360 nan 0.000 0.419 151 H N 1.017 120.105 119.070 0.029 0.000 3.124 151 H HA 0.294 4.853 4.556 0.005 0.000 0.250 151 H C 0.625 175.955 175.328 0.004 0.000 1.184 151 H CA 0.097 56.160 56.048 0.025 0.000 1.013 151 H CB 0.547 30.332 29.762 0.038 0.000 1.891 151 H HN 0.652 nan 8.280 nan 0.000 0.687 152 G N 1.574 110.262 108.800 -0.187 0.000 2.155 152 G HA2 -0.162 3.801 3.960 0.005 0.000 0.135 152 G HA3 -0.162 3.801 3.960 0.005 0.000 0.135 152 G C -0.798 174.040 174.900 -0.104 0.000 1.023 152 G CA 0.030 45.084 45.100 -0.077 0.000 0.688 152 G HN 0.792 nan 8.290 nan 0.000 0.499 153 D N -1.939 118.275 120.400 -0.309 0.000 2.838 153 D HA 0.474 5.117 4.640 0.005 0.000 0.334 153 D C 0.232 176.230 176.300 -0.504 0.000 1.315 153 D CA -1.160 52.600 54.000 -0.400 0.000 0.917 153 D CB -0.169 40.654 40.800 0.039 0.000 1.435 153 D HN -0.056 nan 8.370 nan 0.000 0.517 154 F N -1.077 118.622 119.950 -0.418 0.000 2.731 154 F HA 0.247 4.777 4.527 0.005 0.000 0.304 154 F C -0.056 175.176 175.800 -0.946 0.000 1.133 154 F CA -0.187 57.408 58.000 -0.676 0.000 1.380 154 F CB 0.100 38.637 39.000 -0.772 0.000 1.079 154 F HN 0.110 nan 8.300 nan 0.000 0.550 155 Y N 0.696 120.949 120.300 -0.078 0.000 2.584 155 Y HA 0.282 4.835 4.550 0.005 0.000 0.358 155 Y C -2.455 173.354 175.900 -0.152 0.000 1.028 155 Y CA -3.128 54.868 58.100 -0.172 0.000 1.148 155 Y CB -0.208 37.950 38.460 -0.503 0.000 1.126 155 Y HN -0.138 nan 8.280 nan 0.000 0.658 156 P HA 0.035 nan 4.420 nan 0.000 0.271 156 P C -0.262 177.106 177.300 0.113 0.000 1.218 156 P CA 0.082 63.184 63.100 0.004 0.000 0.780 156 P CB 1.069 32.788 31.700 0.031 0.000 0.901 157 F N 1.481 121.648 119.950 0.361 0.000 2.368 157 F HA 0.158 4.688 4.527 0.005 0.000 0.308 157 F C 1.630 177.523 175.800 0.155 0.000 1.198 157 F CA 0.285 58.431 58.000 0.243 0.000 1.130 157 F CB 0.073 39.187 39.000 0.189 0.000 1.300 157 F HN 0.332 nan 8.300 nan 0.000 0.537 158 D N -1.450 119.159 120.400 0.348 0.000 2.582 158 D HA 0.360 5.003 4.640 0.005 0.000 0.246 158 D C 0.652 177.025 176.300 0.121 0.000 1.334 158 D CA 0.365 54.479 54.000 0.191 0.000 0.805 158 D CB 0.054 40.950 40.800 0.159 0.000 1.087 158 D HN 0.776 nan 8.370 nan 0.000 0.499 159 G N 1.009 109.880 108.800 0.118 0.000 2.681 159 G HA2 -0.176 3.787 3.960 0.005 0.000 0.220 159 G HA3 -0.176 3.787 3.960 0.005 0.000 0.220 159 G C -2.720 172.182 174.900 0.005 0.000 1.353 159 G CA -0.801 44.334 45.100 0.059 0.000 0.872 159 G HN 0.210 nan 8.290 nan 0.000 0.557 160 P HA 0.421 nan 4.420 nan 0.000 0.267 160 P C 0.604 177.873 177.300 -0.052 0.000 1.200 160 P CA 1.338 64.404 63.100 -0.057 0.000 0.772 160 P CB 0.844 32.521 31.700 -0.039 0.000 0.855 161 S N 0.518 116.164 115.700 -0.090 0.000 3.769 161 S HA 0.044 4.517 4.470 0.005 0.000 0.656 161 S C 0.863 175.414 174.600 -0.081 0.000 1.960 161 S CA 1.236 59.392 58.200 -0.074 0.000 2.104 161 S CB -1.519 61.680 63.200 -0.001 0.000 0.328 161 S HN 1.192 nan 8.310 nan 0.000 1.640 162 G N 0.239 109.004 108.800 -0.058 0.000 2.523 162 G HA2 -0.263 3.700 3.960 0.005 0.000 0.271 162 G HA3 -0.263 3.700 3.960 0.005 0.000 0.271 162 G C -0.231 174.639 174.900 -0.049 0.000 1.146 162 G CA 0.037 45.122 45.100 -0.025 0.000 0.961 162 G HN 1.467 nan 8.290 nan 0.000 0.549 163 L N 1.743 122.986 121.223 0.032 0.000 2.513 163 L HA 0.340 4.683 4.340 0.005 0.000 0.272 163 L C 1.713 178.563 176.870 -0.033 0.000 1.187 163 L CA -0.181 54.716 54.840 0.094 0.000 0.895 163 L CB 0.430 42.670 42.059 0.302 0.000 1.147 163 L HN 0.502 nan 8.230 nan 0.000 0.483 164 L N 3.071 124.236 121.223 -0.096 0.000 2.445 164 L HA 0.486 4.829 4.340 0.005 0.000 0.207 164 L C 0.733 177.539 176.870 -0.107 0.000 1.053 164 L CA 0.328 55.036 54.840 -0.220 0.000 0.841 164 L CB 0.078 41.943 42.059 -0.325 0.000 1.074 164 L HN 0.790 nan 8.230 nan 0.000 0.479 165 A N -0.851 121.950 122.820 -0.032 0.000 2.586 165 A HA 0.624 4.947 4.320 0.005 0.000 0.291 165 A C -1.608 175.963 177.584 -0.022 0.000 1.062 165 A CA -0.563 51.370 52.037 -0.174 0.000 0.666 165 A CB 1.032 19.737 19.000 -0.491 0.000 1.281 165 A HN 0.315 nan 8.150 nan 0.000 0.421 166 H N -0.960 118.073 119.070 -0.061 0.000 3.037 166 H HA 0.863 5.422 4.556 0.005 0.000 0.355 166 H C -0.828 174.285 175.328 -0.359 0.000 1.263 166 H CA -0.499 55.421 56.048 -0.213 0.000 1.129 166 H CB 1.561 31.142 29.762 -0.302 0.000 1.861 166 H HN 1.604 nan 8.280 nan 0.000 0.546 167 A N 1.640 124.334 122.820 -0.210 0.000 2.475 167 A HA 0.612 4.935 4.320 0.005 0.000 0.301 167 A C -1.729 175.647 177.584 -0.346 0.000 1.059 167 A CA -0.754 51.173 52.037 -0.183 0.000 0.710 167 A CB 1.440 20.454 19.000 0.023 0.000 1.288 167 A HN 0.403 nan 8.150 nan 0.000 0.408 168 F N 1.963 121.899 119.950 -0.024 0.000 2.399 168 F HA 0.519 5.048 4.527 0.005 0.000 0.334 168 F C -1.677 174.114 175.800 -0.014 0.000 1.097 168 F CA -2.117 55.861 58.000 -0.037 0.000 1.076 168 F CB 1.045 40.063 39.000 0.030 0.000 1.162 168 F HN 0.328 nan 8.300 nan 0.000 0.495 169 P HA 0.114 nan 4.420 nan 0.000 0.273 169 P C -2.699 174.547 177.300 -0.090 0.000 1.250 169 P CA -1.433 61.664 63.100 -0.004 0.000 0.793 169 P CB -0.205 31.453 31.700 -0.070 0.000 1.011 170 P HA 0.260 nan 4.420 nan 0.000 0.264 170 P C 0.244 177.134 177.300 -0.683 0.000 1.183 170 P CA 1.042 63.569 63.100 -0.956 0.000 0.763 170 P CB -0.133 30.749 31.700 -1.363 0.000 0.807 171 G N 2.843 111.217 108.800 -0.710 0.000 2.339 171 G HA2 0.303 4.265 3.960 0.005 0.000 0.302 171 G HA3 0.303 4.265 3.960 0.005 0.000 0.302 171 G C -3.374 171.466 174.900 -0.099 0.000 1.425 171 G CA -0.871 44.052 45.100 -0.294 0.000 0.899 171 G HN 0.312 nan 8.290 nan 0.000 0.619 172 P HA 0.310 nan 4.420 nan 0.000 0.274 172 P C 0.687 178.023 177.300 0.061 0.000 1.256 172 P CA 0.256 63.392 63.100 0.060 0.000 0.795 172 P CB 1.201 32.931 31.700 0.050 0.000 1.038 173 N N 0.091 118.830 118.700 0.065 0.000 1.504 173 N HA -0.325 4.418 4.740 0.005 0.000 0.155 173 N C 1.096 176.602 175.510 -0.006 0.000 0.736 173 N CA 1.931 55.005 53.050 0.039 0.000 1.095 173 N CB -2.095 36.442 38.487 0.084 0.000 1.315 173 N HN 0.480 nan 8.380 nan 0.000 0.467 174 Y N 0.779 120.979 120.300 -0.167 0.000 2.333 174 Y HA 0.082 4.635 4.550 0.005 0.000 0.290 174 Y C 1.727 177.455 175.900 -0.285 0.000 1.144 174 Y CA 1.115 58.996 58.100 -0.364 0.000 1.228 174 Y CB -0.689 37.310 38.460 -0.769 0.000 0.985 174 Y HN 0.464 nan 8.280 nan 0.000 0.542 175 G N -0.297 108.518 108.800 0.024 0.000 2.224 175 G HA2 0.259 4.222 3.960 0.005 0.000 0.239 175 G HA3 0.259 4.222 3.960 0.005 0.000 0.239 175 G C 1.164 176.227 174.900 0.271 0.000 1.240 175 G CA 0.429 45.599 45.100 0.117 0.000 0.896 175 G HN 0.702 nan 8.290 nan 0.000 0.496 176 G N 2.232 111.245 108.800 0.354 0.000 2.253 176 G HA2 -0.275 3.688 3.960 0.005 0.000 0.251 176 G HA3 -0.275 3.688 3.960 0.005 0.000 0.251 176 G C 0.298 175.396 174.900 0.329 0.000 0.998 176 G CA 0.445 45.835 45.100 0.482 0.000 0.621 176 G HN 0.825 nan 8.290 nan 0.000 0.524 177 D N 1.293 121.869 120.400 0.292 0.000 2.414 177 D HA 0.581 5.224 4.640 0.005 0.000 0.242 177 D C 0.524 176.901 176.300 0.128 0.000 1.129 177 D CA 1.115 55.226 54.000 0.185 0.000 0.885 177 D CB 1.340 42.196 40.800 0.093 0.000 1.198 177 D HN 0.848 nan 8.370 nan 0.000 0.437 178 A N 2.766 125.618 122.820 0.053 0.000 2.330 178 A HA 0.520 4.843 4.320 0.005 0.000 0.313 178 A C -0.945 176.574 177.584 -0.108 0.000 1.124 178 A CA -0.628 51.363 52.037 -0.077 0.000 0.774 178 A CB 0.668 19.741 19.000 0.123 0.000 1.198 178 A HN 0.688 nan 8.150 nan 0.000 0.465 179 H N 0.671 119.544 119.070 -0.328 0.000 2.495 179 H HA 0.578 5.137 4.556 0.005 0.000 0.348 179 H C -1.584 173.382 175.328 -0.603 0.000 1.113 179 H CA -0.472 55.398 56.048 -0.297 0.000 1.195 179 H CB 1.872 31.542 29.762 -0.152 0.000 1.521 179 H HN 0.581 nan 8.280 nan 0.000 0.509 180 F N 0.901 120.706 119.950 -0.241 0.000 2.482 180 F HA 0.109 4.639 4.527 0.005 0.000 0.331 180 F C 0.216 175.809 175.800 -0.347 0.000 1.115 180 F CA -0.996 56.764 58.000 -0.400 0.000 0.955 180 F CB 1.412 39.904 39.000 -0.846 0.000 1.136 180 F HN 0.509 nan 8.300 nan 0.000 0.452 181 D N 2.364 122.487 120.400 -0.462 0.000 2.344 181 D HA 0.001 4.643 4.640 0.005 0.000 0.253 181 D C 0.532 176.950 176.300 0.196 0.000 1.255 181 D CA 0.318 53.908 54.000 -0.682 0.000 0.894 181 D CB 0.449 40.620 40.800 -1.048 0.000 1.067 181 D HN 0.424 nan 8.370 nan 0.000 0.492 182 D N 2.448 123.014 120.400 0.276 0.000 2.352 182 D HA -0.065 4.578 4.640 0.005 0.000 0.232 182 D C 0.515 176.914 176.300 0.165 0.000 1.055 182 D CA 0.173 54.411 54.000 0.397 0.000 0.891 182 D CB 0.372 41.378 40.800 0.344 0.000 0.897 182 D HN 0.412 nan 8.370 nan 0.000 0.529 183 D N 0.083 120.515 120.400 0.053 0.000 2.323 183 D HA -0.040 4.603 4.640 0.005 0.000 0.209 183 D C 0.456 176.678 176.300 -0.130 0.000 0.973 183 D CA 0.405 54.395 54.000 -0.018 0.000 0.874 183 D CB 0.388 41.188 40.800 -0.000 0.000 0.930 183 D HN 0.219 nan 8.370 nan 0.000 0.521 184 E N 0.439 120.472 120.200 -0.278 0.000 2.392 184 E HA 0.119 4.472 4.350 0.005 0.000 0.259 184 E C 0.011 176.272 176.600 -0.565 0.000 1.108 184 E CA 0.223 56.283 56.400 -0.567 0.000 0.916 184 E CB 0.425 29.398 29.700 -1.211 0.000 0.989 184 E HN -0.158 nan 8.360 nan 0.000 0.432 185 T N 2.293 116.577 114.554 -0.449 0.000 2.762 185 T HA 0.235 4.588 4.350 0.005 0.000 0.303 185 T C -0.426 174.081 174.700 -0.322 0.000 0.977 185 T CA -0.405 61.523 62.100 -0.287 0.000 0.961 185 T CB -0.108 68.664 68.868 -0.160 0.000 0.944 185 T HN 0.212 nan 8.240 nan 0.000 0.481 186 W N 2.933 124.234 121.300 0.002 0.000 2.365 186 W HA 0.490 5.153 4.660 0.005 0.000 0.316 186 W C 0.924 177.423 176.519 -0.033 0.000 1.164 186 W CA -0.684 56.661 57.345 0.001 0.000 1.204 186 W CB 0.975 30.430 29.460 -0.007 0.000 1.213 186 W HN 0.589 nan 8.180 nan 0.000 0.539 187 T N -1.817 112.876 114.554 0.232 0.000 2.883 187 T HA 0.381 4.734 4.350 0.005 0.000 0.296 187 T C 0.419 175.183 174.700 0.107 0.000 1.117 187 T CA -0.684 61.477 62.100 0.101 0.000 1.006 187 T CB 1.482 70.356 68.868 0.010 0.000 1.191 187 T HN 0.344 nan 8.240 nan 0.000 0.508 188 S N -0.273 115.464 115.700 0.062 0.000 2.572 188 S HA 0.391 4.864 4.470 0.005 0.000 0.228 188 S C 0.829 175.478 174.600 0.081 0.000 0.963 188 S CA 0.081 58.324 58.200 0.071 0.000 0.939 188 S CB -0.776 62.443 63.200 0.031 0.000 0.804 188 S HN 1.133 nan 8.310 nan 0.000 0.480 189 S N 1.145 116.865 115.700 0.033 0.000 3.137 189 S HA 0.543 5.016 4.470 0.005 0.000 0.292 189 S C 0.752 175.179 174.600 -0.288 0.000 1.041 189 S CA 0.122 58.303 58.200 -0.032 0.000 0.956 189 S CB 0.528 63.697 63.200 -0.051 0.000 1.360 189 S HN 0.283 nan 8.310 nan 0.000 0.690 190 S N -0.329 115.115 115.700 -0.427 0.000 2.548 190 S HA 0.312 4.785 4.470 0.005 0.000 0.215 190 S C 0.512 174.849 174.600 -0.438 0.000 0.976 190 S CA -0.356 57.369 58.200 -0.792 0.000 0.908 190 S CB -0.430 62.495 63.200 -0.458 0.000 0.781 190 S HN 0.531 nan 8.310 nan 0.000 0.519 191 K N 1.376 121.610 120.400 -0.278 0.000 2.120 191 K HA 0.446 4.769 4.320 0.005 0.000 0.245 191 K C 1.490 177.927 176.600 -0.273 0.000 1.024 191 K CA 0.292 56.445 56.287 -0.223 0.000 0.906 191 K CB 0.054 32.466 32.500 -0.148 0.000 1.051 191 K HN 0.210 nan 8.250 nan 0.000 0.491 192 G N 0.757 109.374 108.800 -0.306 0.000 2.672 192 G HA2 -0.319 3.644 3.960 0.005 0.000 0.356 192 G HA3 -0.319 3.644 3.960 0.005 0.000 0.356 192 G C -0.660 173.837 174.900 -0.672 0.000 1.312 192 G CA 0.638 45.493 45.100 -0.410 0.000 0.980 192 G HN 0.571 nan 8.290 nan 0.000 0.540 193 Y N 0.601 120.682 120.300 -0.364 0.000 2.376 193 Y HA 0.465 5.018 4.550 0.005 0.000 0.340 193 Y C 0.517 176.436 175.900 0.032 0.000 0.965 193 Y CA -0.806 57.067 58.100 -0.378 0.000 1.078 193 Y CB 1.611 39.641 38.460 -0.718 0.000 1.193 193 Y HN 0.532 nan 8.280 nan 0.000 0.452 194 N N 3.677 122.600 118.700 0.371 0.000 2.405 194 N HA -0.027 4.716 4.740 0.005 0.000 0.260 194 N C 0.722 176.510 175.510 0.462 0.000 1.152 194 N CA 0.089 53.389 53.050 0.416 0.000 0.948 194 N CB 0.890 39.685 38.487 0.514 0.000 1.111 194 N HN 0.824 nan 8.380 nan 0.000 0.485 195 L N 6.715 128.151 121.223 0.354 0.000 1.994 195 L HA -0.110 4.233 4.340 0.005 0.000 0.208 195 L C 2.027 178.864 176.870 -0.055 0.000 1.071 195 L CA 1.721 56.604 54.840 0.072 0.000 0.745 195 L CB -0.992 40.943 42.059 -0.207 0.000 0.892 195 L HN 0.689 nan 8.230 nan 0.000 0.431 196 F N -0.919 118.958 119.950 -0.121 0.000 2.115 196 F HA -0.331 4.199 4.527 0.005 0.000 0.300 196 F C 2.012 177.740 175.800 -0.119 0.000 1.092 196 F CA 1.869 59.772 58.000 -0.162 0.000 1.245 196 F CB -0.274 38.639 39.000 -0.145 0.000 0.995 196 F HN 0.171 nan 8.300 nan 0.000 0.481 197 L N 0.226 121.226 121.223 -0.372 0.000 2.005 197 L HA -0.144 4.199 4.340 0.005 0.000 0.207 197 L C 2.416 179.201 176.870 -0.142 0.000 1.072 197 L CA 1.507 56.107 54.840 -0.400 0.000 0.744 197 L CB -0.964 41.135 42.059 0.067 0.000 0.895 197 L HN 0.109 nan 8.230 nan 0.000 0.433 198 V N -0.462 119.531 119.914 0.131 0.000 2.407 198 V HA -0.267 3.856 4.120 0.005 0.000 0.248 198 V C 2.685 178.814 176.094 0.057 0.000 1.055 198 V CA 1.443 63.867 62.300 0.206 0.000 1.049 198 V CB -1.353 30.722 31.823 0.420 0.000 0.662 198 V HN 0.518 nan 8.190 nan 0.000 0.455 199 A N 0.365 123.137 122.820 -0.081 0.000 1.865 199 A HA -0.161 4.162 4.320 0.005 0.000 0.217 199 A C 2.468 179.538 177.584 -0.858 0.000 1.191 199 A CA 2.304 54.056 52.037 -0.476 0.000 0.623 199 A CB -0.943 17.811 19.000 -0.410 0.000 0.826 199 A HN 0.579 nan 8.150 nan 0.000 0.444 200 A N -0.998 121.498 122.820 -0.540 0.000 1.908 200 A HA -0.210 4.112 4.320 0.005 0.000 0.218 200 A C 2.021 179.652 177.584 0.079 0.000 1.181 200 A CA 2.215 54.073 52.037 -0.297 0.000 0.627 200 A CB -0.935 17.668 19.000 -0.662 0.000 0.818 200 A HN 0.842 nan 8.150 nan 0.000 0.445 201 H N -0.417 118.600 119.070 -0.089 0.000 2.293 201 H HA -0.091 4.468 4.556 0.005 0.000 0.300 201 H C 1.961 177.244 175.328 -0.075 0.000 1.082 201 H CA 1.789 57.846 56.048 0.014 0.000 1.308 201 H CB 0.048 29.826 29.762 0.026 0.000 1.375 201 H HN 0.365 nan 8.280 nan 0.000 0.495 202 E N 0.340 120.545 120.200 0.007 0.000 2.160 202 E HA -0.176 4.177 4.350 0.005 0.000 0.195 202 E C 2.195 178.809 176.600 0.024 0.000 0.991 202 E CA 1.038 57.427 56.400 -0.018 0.000 0.810 202 E CB -0.415 29.185 29.700 -0.167 0.000 0.742 202 E HN 0.647 nan 8.360 nan 0.000 0.466 203 F N 0.334 120.233 119.950 -0.085 0.000 2.407 203 F HA -0.001 4.529 4.527 0.005 0.000 0.299 203 F C 2.428 177.967 175.800 -0.434 0.000 1.097 203 F CA 0.140 58.023 58.000 -0.196 0.000 1.422 203 F CB -0.233 38.590 39.000 -0.294 0.000 1.067 203 F HN 0.110 nan 8.300 nan 0.000 0.539 204 G N 0.049 108.643 108.800 -0.343 0.000 2.440 204 G HA2 -0.250 3.713 3.960 0.005 0.000 0.218 204 G HA3 -0.250 3.713 3.960 0.005 0.000 0.218 204 G C 1.352 176.002 174.900 -0.417 0.000 1.154 204 G CA 0.854 45.508 45.100 -0.744 0.000 0.767 204 G HN 0.310 nan 8.290 nan 0.000 0.552 205 H N 0.868 119.807 119.070 -0.219 0.000 2.326 205 H HA 0.012 4.572 4.556 0.005 0.000 0.301 205 H C 3.045 178.342 175.328 -0.051 0.000 1.081 205 H CA 1.343 57.294 56.048 -0.162 0.000 1.334 205 H CB -0.613 29.045 29.762 -0.174 0.000 1.385 205 H HN 0.269 nan 8.280 nan 0.000 0.504 206 S N 0.484 116.289 115.700 0.175 0.000 2.420 206 S HA -0.099 4.374 4.470 0.005 0.000 0.237 206 S C 2.060 176.898 174.600 0.395 0.000 1.023 206 S CA 0.879 59.243 58.200 0.274 0.000 0.991 206 S CB -0.140 63.240 63.200 0.299 0.000 0.792 206 S HN 0.288 nan 8.310 nan 0.000 0.488 207 L N -0.535 120.823 121.223 0.225 0.000 2.693 207 L HA 0.352 4.695 4.340 0.005 0.000 0.235 207 L C 1.528 178.557 176.870 0.265 0.000 1.127 207 L CA 0.356 55.404 54.840 0.347 0.000 0.914 207 L CB 0.359 42.480 42.059 0.102 0.000 1.193 207 L HN 0.454 nan 8.230 nan 0.000 0.502 208 G N 0.116 108.960 108.800 0.074 0.000 2.227 208 G HA2 -0.153 3.810 3.960 0.005 0.000 0.168 208 G HA3 -0.153 3.810 3.960 0.005 0.000 0.168 208 G C -0.038 174.841 174.900 -0.033 0.000 1.006 208 G CA -0.673 44.425 45.100 -0.003 0.000 0.684 208 G HN 0.079 nan 8.290 nan 0.000 0.489 209 L N 1.544 122.732 121.223 -0.059 0.000 2.292 209 L HA 0.537 4.880 4.340 0.005 0.000 0.284 209 L C 0.321 177.189 176.870 -0.003 0.000 1.065 209 L CA -0.839 53.961 54.840 -0.067 0.000 0.806 209 L CB 1.183 43.157 42.059 -0.142 0.000 1.175 209 L HN 0.067 nan 8.230 nan 0.000 0.431 210 D N 0.513 120.915 120.400 0.003 0.000 2.478 210 D HA 0.172 4.815 4.640 0.005 0.000 0.269 210 D C -0.160 176.164 176.300 0.040 0.000 1.232 210 D CA -0.395 53.608 54.000 0.005 0.000 1.059 210 D CB 0.583 41.366 40.800 -0.028 0.000 1.104 210 D HN 0.375 nan 8.370 nan 0.000 0.566 211 H N -0.595 118.570 119.070 0.157 0.000 2.815 211 H HA 0.195 4.754 4.556 0.005 0.000 0.350 211 H C 0.171 175.563 175.328 0.106 0.000 1.080 211 H CA 0.014 56.138 56.048 0.127 0.000 1.433 211 H CB 0.728 30.550 29.762 0.100 0.000 1.432 211 H HN 0.000 nan 8.280 nan 0.000 0.592 212 S N 1.190 117.068 115.700 0.297 0.000 2.616 212 S HA 0.133 4.606 4.470 0.005 0.000 0.277 212 S C 0.794 175.580 174.600 0.309 0.000 1.234 212 S CA -0.882 57.471 58.200 0.255 0.000 1.028 212 S CB 0.801 64.153 63.200 0.254 0.000 0.988 212 S HN 0.692 nan 8.310 nan 0.000 0.522 213 K N 1.194 121.741 120.400 0.245 0.000 2.374 213 K HA 0.126 4.449 4.320 0.005 0.000 0.196 213 K C -0.342 176.396 176.600 0.230 0.000 1.023 213 K CA -0.071 56.373 56.287 0.263 0.000 1.103 213 K CB 0.172 32.767 32.500 0.158 0.000 0.848 213 K HN 0.514 nan 8.250 nan 0.000 0.528 214 D N 1.507 122.012 120.400 0.175 0.000 2.316 214 D HA 0.081 4.724 4.640 0.005 0.000 0.245 214 D C -2.036 174.148 176.300 -0.193 0.000 1.171 214 D CA -2.400 51.608 54.000 0.013 0.000 0.856 214 D CB 1.742 42.557 40.800 0.025 0.000 1.090 214 D HN -0.150 nan 8.370 nan 0.000 0.476 215 P HA 0.055 nan 4.420 nan 0.000 0.226 215 P C 1.071 177.975 177.300 -0.660 0.000 1.153 215 P CA 0.553 62.904 63.100 -1.248 0.000 0.777 215 P CB 0.361 31.578 31.700 -0.805 0.000 0.794 216 G N -0.831 107.779 108.800 -0.317 0.000 2.939 216 G HA2 0.239 4.202 3.960 0.005 0.000 0.210 216 G HA3 0.239 4.202 3.960 0.005 0.000 0.210 216 G C 0.580 175.428 174.900 -0.087 0.000 1.160 216 G CA 0.216 45.209 45.100 -0.178 0.000 0.770 216 G HN 0.388 nan 8.290 nan 0.000 0.543 217 A N 0.121 122.929 122.820 -0.021 0.000 2.407 217 A HA 0.484 4.807 4.320 0.005 0.000 0.248 217 A C 1.381 179.060 177.584 0.159 0.000 1.082 217 A CA -0.463 51.623 52.037 0.083 0.000 0.785 217 A CB 0.622 19.711 19.000 0.148 0.000 1.020 217 A HN 0.327 nan 8.150 nan 0.000 0.489 218 L N 1.680 123.002 121.223 0.166 0.000 2.131 218 L HA -0.091 4.252 4.340 0.005 0.000 0.210 218 L C 1.662 178.766 176.870 0.391 0.000 1.092 218 L CA 1.881 56.868 54.840 0.246 0.000 0.759 218 L CB -0.342 41.854 42.059 0.228 0.000 0.903 218 L HN 0.663 nan 8.230 nan 0.000 0.435 219 M N -0.939 118.851 119.600 0.317 0.000 2.568 219 M HA 0.095 4.578 4.480 0.005 0.000 0.226 219 M C 0.085 176.638 176.300 0.421 0.000 1.148 219 M CA -0.425 55.037 55.300 0.270 0.000 1.007 219 M CB -1.387 31.283 32.600 0.116 0.000 1.651 219 M HN 0.092 nan 8.290 nan 0.000 0.488 220 F N 2.635 122.717 119.950 0.221 0.000 2.529 220 F HA 0.184 4.714 4.527 0.005 0.000 0.365 220 F C -1.441 174.403 175.800 0.073 0.000 1.102 220 F CA -1.761 56.312 58.000 0.122 0.000 1.271 220 F CB 0.666 39.702 39.000 0.059 0.000 1.120 220 F HN 0.003 nan 8.300 nan 0.000 0.579 221 P HA -0.099 nan 4.420 nan 0.000 0.218 221 P C -0.272 176.749 177.300 -0.464 0.000 1.149 221 P CA 1.456 64.059 63.100 -0.828 0.000 0.817 221 P CB 0.097 31.219 31.700 -0.963 0.000 0.785 222 I N -1.418 118.916 120.570 -0.393 0.000 2.315 222 I HA 0.130 4.303 4.170 0.005 0.000 0.291 222 I C 0.219 176.401 176.117 0.109 0.000 1.006 222 I CA -1.135 60.118 61.300 -0.078 0.000 1.265 222 I CB 0.160 38.162 38.000 0.004 0.000 1.387 222 I HN -0.130 nan 8.210 nan 0.000 0.475 223 Y N 6.474 126.781 120.300 0.012 0.000 2.865 223 Y HA 0.029 4.582 4.550 0.005 0.000 0.338 223 Y C -0.056 175.933 175.900 0.148 0.000 1.269 223 Y CA 0.535 58.692 58.100 0.095 0.000 1.585 223 Y CB 0.126 38.702 38.460 0.193 0.000 1.224 223 Y HN 0.613 nan 8.280 nan 0.000 0.554 224 T N 7.178 121.511 114.554 -0.368 0.000 2.879 224 T HA 0.193 4.546 4.350 0.005 0.000 0.290 224 T C -1.623 172.802 174.700 -0.458 0.000 0.993 224 T CA -0.546 61.387 62.100 -0.278 0.000 0.975 224 T CB 0.640 69.458 68.868 -0.083 0.000 0.981 224 T HN 0.516 nan 8.240 nan 0.000 0.439 225 Y N 2.988 123.037 120.300 -0.418 0.000 2.353 225 Y HA 0.404 4.957 4.550 0.005 0.000 0.340 225 Y C 1.420 177.268 175.900 -0.086 0.000 0.972 225 Y CA -0.553 57.417 58.100 -0.217 0.000 1.157 225 Y CB 1.186 39.610 38.460 -0.060 0.000 1.157 225 Y HN 0.787 nan 8.280 nan 0.000 0.495 226 T N 1.558 115.903 114.554 -0.348 0.000 3.122 226 T HA 0.483 4.836 4.350 0.005 0.000 0.250 226 T C 0.519 175.089 174.700 -0.216 0.000 1.067 226 T CA 0.215 62.191 62.100 -0.207 0.000 0.966 226 T CB -0.654 68.110 68.868 -0.173 0.000 1.002 226 T HN 1.313 nan 8.240 nan 0.000 0.542 227 G N 1.507 110.063 108.800 -0.407 0.000 3.225 227 G HA2 -0.039 3.924 3.960 0.005 0.000 0.686 227 G HA3 -0.039 3.924 3.960 0.005 0.000 0.686 227 G C -0.746 174.023 174.900 -0.219 0.000 1.105 227 G CA -1.045 43.966 45.100 -0.148 0.000 0.831 227 G HN 0.383 nan 8.290 nan 0.000 0.578 228 K N 1.077 121.456 120.400 -0.035 0.000 2.447 228 K HA 0.470 4.793 4.320 0.005 0.000 0.281 228 K C 0.812 177.424 176.600 0.020 0.000 1.031 228 K CA 1.012 57.316 56.287 0.028 0.000 1.019 228 K CB 0.339 32.945 32.500 0.177 0.000 0.918 228 K HN 1.281 nan 8.250 nan 0.000 0.476 229 S N 1.914 117.627 115.700 0.020 0.000 2.800 229 S HA 0.119 4.592 4.470 0.005 0.000 0.293 229 S C -0.870 173.777 174.600 0.079 0.000 1.209 229 S CA -0.916 57.308 58.200 0.040 0.000 0.884 229 S CB 0.644 63.850 63.200 0.010 0.000 1.244 229 S HN 0.741 nan 8.310 nan 0.000 0.540 230 H N 0.493 119.569 119.070 0.011 0.000 2.899 230 H HA 0.444 5.003 4.556 0.005 0.000 0.303 230 H C -0.879 174.483 175.328 0.057 0.000 1.042 230 H CA -0.283 55.783 56.048 0.031 0.000 1.479 230 H CB 0.010 29.776 29.762 0.007 0.000 1.493 230 H HN 0.473 nan 8.280 nan 0.000 0.534 231 F N 6.683 126.361 119.950 -0.452 0.000 2.444 231 F HA 0.232 4.761 4.527 0.004 0.000 0.360 231 F C -0.654 174.926 175.800 -0.366 0.000 1.106 231 F CA -0.412 57.423 58.000 -0.275 0.000 1.170 231 F CB 0.301 39.257 39.000 -0.073 0.000 1.113 231 F HN 0.486 nan 8.300 nan 0.000 0.521 232 M N 7.818 127.120 119.600 -0.497 0.000 2.125 232 M HA 0.217 4.700 4.480 0.005 0.000 0.321 232 M C -1.206 174.811 176.300 -0.472 0.000 0.983 232 M CA -1.162 53.976 55.300 -0.270 0.000 0.934 232 M CB 1.556 34.110 32.600 -0.077 0.000 1.542 232 M HN 0.555 nan 8.290 nan 0.000 0.424 233 L N 8.381 129.475 121.223 -0.215 0.000 2.615 233 L HA 0.147 4.490 4.340 0.005 0.000 0.271 233 L C -2.097 174.679 176.870 -0.156 0.000 1.183 233 L CA -0.336 54.406 54.840 -0.163 0.000 0.933 233 L CB -0.186 41.834 42.059 -0.066 0.000 1.199 233 L HN 0.407 nan 8.230 nan 0.000 0.487 234 P HA -0.006 nan 4.420 nan 0.000 0.266 234 P C 0.134 177.418 177.300 -0.026 0.000 1.193 234 P CA -0.023 63.016 63.100 -0.102 0.000 0.770 234 P CB 0.537 32.185 31.700 -0.086 0.000 0.836 235 D N 1.044 121.435 120.400 -0.015 0.000 2.133 235 D HA -0.201 4.441 4.640 0.005 0.000 0.195 235 D C 1.419 177.747 176.300 0.047 0.000 0.997 235 D CA 1.579 55.588 54.000 0.016 0.000 0.840 235 D CB -0.497 40.308 40.800 0.008 0.000 0.947 235 D HN 0.551 nan 8.370 nan 0.000 0.452 236 D N -0.047 120.381 120.400 0.047 0.000 2.144 236 D HA -0.124 4.519 4.640 0.005 0.000 0.199 236 D C 1.362 177.734 176.300 0.121 0.000 0.984 236 D CA 1.107 55.152 54.000 0.075 0.000 0.834 236 D CB 0.151 40.994 40.800 0.072 0.000 0.955 236 D HN 0.112 nan 8.370 nan 0.000 0.465 237 D N -0.337 120.147 120.400 0.141 0.000 2.149 237 D HA -0.091 4.552 4.640 0.005 0.000 0.201 237 D C 2.312 178.781 176.300 0.282 0.000 0.972 237 D CA 0.491 54.637 54.000 0.245 0.000 0.835 237 D CB -0.009 40.934 40.800 0.239 0.000 0.966 237 D HN 0.185 nan 8.370 nan 0.000 0.476 238 V N 1.564 121.584 119.914 0.176 0.000 2.287 238 V HA -0.281 3.842 4.120 0.005 0.000 0.248 238 V C 2.562 178.763 176.094 0.178 0.000 1.053 238 V CA 1.698 64.103 62.300 0.175 0.000 1.027 238 V CB -0.592 31.293 31.823 0.103 0.000 0.646 238 V HN 0.164 nan 8.190 nan 0.000 0.447 239 Q N -0.152 119.729 119.800 0.134 0.000 2.084 239 Q HA -0.143 4.200 4.340 0.005 0.000 0.202 239 Q C 2.382 178.455 176.000 0.122 0.000 0.978 239 Q CA 1.714 57.584 55.803 0.111 0.000 0.844 239 Q CB -0.539 28.248 28.738 0.082 0.000 0.898 239 Q HN 0.740 nan 8.270 nan 0.000 0.426 240 G N 0.806 109.693 108.800 0.145 0.000 2.404 240 G HA2 -0.246 3.717 3.960 0.005 0.000 0.215 240 G HA3 -0.246 3.717 3.960 0.005 0.000 0.215 240 G C 1.346 176.331 174.900 0.140 0.000 1.174 240 G CA 0.512 45.689 45.100 0.127 0.000 0.780 240 G HN 0.262 nan 8.290 nan 0.000 0.537 241 I N 0.411 121.125 120.570 0.241 0.000 2.493 241 I HA -0.055 4.118 4.170 0.005 0.000 0.254 241 I C 2.766 179.053 176.117 0.283 0.000 1.160 241 I CA 1.042 62.520 61.300 0.298 0.000 1.445 241 I CB -0.021 38.271 38.000 0.486 0.000 1.086 241 I HN 0.207 nan 8.210 nan 0.000 0.433 242 Q N -0.686 119.247 119.800 0.222 0.000 2.245 242 Q HA -0.115 4.228 4.340 0.005 0.000 0.201 242 Q C 2.259 178.319 176.000 0.099 0.000 0.955 242 Q CA 1.414 57.321 55.803 0.174 0.000 0.870 242 Q CB -0.121 28.707 28.738 0.149 0.000 0.945 242 Q HN 0.645 nan 8.270 nan 0.000 0.461 243 S N -0.137 115.602 115.700 0.065 0.000 2.481 243 S HA -0.037 4.436 4.470 0.005 0.000 0.231 243 S C 1.740 176.311 174.600 -0.049 0.000 0.996 243 S CA 0.548 58.758 58.200 0.016 0.000 0.942 243 S CB -0.062 63.147 63.200 0.016 0.000 0.768 243 S HN 0.250 nan 8.310 nan 0.000 0.520 244 L N -1.572 119.584 121.223 -0.111 0.000 2.269 244 L HA 0.288 4.631 4.340 0.005 0.000 0.200 244 L C 1.582 178.170 176.870 -0.469 0.000 1.069 244 L CA 0.729 55.343 54.840 -0.378 0.000 0.804 244 L CB -0.120 41.560 42.059 -0.632 0.000 0.987 244 L HN 0.264 nan 8.230 nan 0.000 0.468 245 Y N -0.415 119.930 120.300 0.075 0.000 2.500 245 Y HA 0.483 5.036 4.550 0.005 0.000 0.246 245 Y C 1.200 177.141 175.900 0.068 0.000 1.146 245 Y CA -0.031 58.114 58.100 0.075 0.000 1.230 245 Y CB 0.278 38.792 38.460 0.091 0.000 1.214 245 Y HN 0.136 nan 8.280 nan 0.000 0.526 246 G N 1.398 110.299 108.800 0.169 0.000 2.828 246 G HA2 -0.188 3.775 3.960 0.005 0.000 0.463 246 G HA3 -0.188 3.775 3.960 0.005 0.000 0.463 246 G C -2.948 172.043 174.900 0.152 0.000 1.394 246 G CA -0.971 44.209 45.100 0.132 0.000 0.862 246 G HN 0.005 nan 8.290 nan 0.000 0.540 247 P HA 0.513 nan 4.420 nan 0.000 0.278 247 P C 0.738 178.100 177.300 0.103 0.000 1.258 247 P CA 0.531 63.699 63.100 0.113 0.000 0.811 247 P CB 0.828 32.580 31.700 0.087 0.000 1.063 248 G N 0.640 109.500 108.800 0.100 0.000 2.572 248 G HA2 0.186 4.149 3.960 0.005 0.000 0.261 248 G HA3 0.186 4.149 3.960 0.005 0.000 0.261 248 G C -0.317 174.622 174.900 0.064 0.000 1.197 248 G CA -0.262 44.887 45.100 0.083 0.000 0.870 248 G HN 0.372 nan 8.290 nan 0.000 0.548 249 D N 0.000 120.431 120.400 0.052 0.000 6.856 249 D HA 0.000 4.643 4.640 0.005 0.000 0.175 249 D CA 0.000 54.025 54.000 0.042 0.000 0.868 249 D CB 0.000 40.820 40.800 0.033 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683