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 3i7i_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTXXXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.848 175.900 -0.086 0.000 1.272 104 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 104 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 105 N N 0.865 119.669 118.700 0.173 0.000 2.235 105 N HA 0.641 5.381 4.740 0.000 0.000 0.293 105 N C -0.925 174.558 175.510 -0.045 0.000 1.083 105 N CA -0.389 52.692 53.050 0.052 0.000 0.801 105 N CB 3.170 41.620 38.487 -0.060 0.000 1.559 105 N HN 0.804 nan 8.380 nan 0.000 0.472 106 V N -1.396 118.473 119.914 -0.074 0.000 3.420 106 V HA 0.693 4.813 4.120 0.000 0.000 0.295 106 V C -0.645 175.211 176.094 -0.397 0.000 1.201 106 V CA -0.471 61.644 62.300 -0.308 0.000 0.995 106 V CB 0.535 32.289 31.823 -0.115 0.000 1.244 106 V HN 0.371 nan 8.190 nan 0.000 0.466 107 F N 1.463 121.427 119.950 0.023 0.000 2.291 107 F HA 0.662 5.189 4.527 0.000 0.000 0.368 107 F C -2.030 173.770 175.800 0.000 0.000 1.085 107 F CA -2.497 55.508 58.000 0.009 0.000 1.165 107 F CB -0.485 38.517 39.000 0.003 0.000 1.429 107 F HN 0.345 nan 8.300 nan 0.000 0.503 108 P HA 0.191 nan 4.420 nan 0.000 0.267 108 P C -0.226 177.109 177.300 0.058 0.000 1.200 108 P CA -0.267 62.873 63.100 0.067 0.000 0.772 108 P CB 0.738 32.460 31.700 0.036 0.000 0.855 109 R N 0.436 120.945 120.500 0.016 0.000 2.460 109 R HA 0.353 4.693 4.340 0.000 0.000 0.303 109 R C -0.232 176.032 176.300 -0.061 0.000 0.968 109 R CA -0.472 55.616 56.100 -0.021 0.000 0.889 109 R CB 0.962 31.243 30.300 -0.032 0.000 1.123 109 R HN 0.362 nan 8.270 nan 0.000 0.455 110 T N 4.981 119.474 114.554 -0.101 0.000 2.961 110 T HA 0.019 4.369 4.350 0.000 0.000 0.270 110 T C 1.398 175.984 174.700 -0.191 0.000 0.926 110 T CA -0.158 61.848 62.100 -0.157 0.000 1.112 110 T CB 0.075 68.804 68.868 -0.232 0.000 0.926 110 T HN 0.280 nan 8.240 nan 0.000 0.612 111 L N 3.021 124.157 121.223 -0.146 0.000 2.079 111 L HA 0.003 4.344 4.340 0.000 0.000 0.210 111 L C 1.364 178.114 176.870 -0.199 0.000 1.081 111 L CA 1.708 56.458 54.840 -0.149 0.000 0.752 111 L CB -0.416 41.569 42.059 -0.122 0.000 0.896 111 L HN 0.651 nan 8.230 nan 0.000 0.433 112 K N -3.542 116.727 120.400 -0.218 0.000 2.578 112 K HA 0.181 4.501 4.320 0.000 0.000 0.287 112 K C -1.540 174.991 176.600 -0.115 0.000 1.010 112 K CA -0.939 55.230 56.287 -0.196 0.000 0.889 112 K CB 0.285 32.544 32.500 -0.402 0.000 1.514 112 K HN -0.196 nan 8.250 nan 0.000 0.424 113 W N 1.232 122.690 121.300 0.263 0.000 2.190 113 W HA 0.149 4.809 4.660 0.000 0.000 0.330 113 W C 1.283 177.888 176.519 0.143 0.000 1.299 113 W CA -0.086 57.367 57.345 0.179 0.000 1.215 113 W CB 1.101 30.647 29.460 0.144 0.000 1.147 113 W HN 0.702 nan 8.180 nan 0.000 0.563 114 S N 1.134 117.023 115.700 0.317 0.000 2.371 114 S HA -0.120 4.350 4.470 0.000 0.000 0.224 114 S C 0.770 175.473 174.600 0.172 0.000 1.029 114 S CA 0.895 59.207 58.200 0.185 0.000 0.978 114 S CB -0.290 62.989 63.200 0.132 0.000 0.833 114 S HN 0.458 nan 8.310 nan 0.000 0.466 115 K N 0.507 121.009 120.400 0.171 0.000 2.109 115 K HA 0.372 4.692 4.320 0.000 0.000 0.243 115 K C 0.280 176.894 176.600 0.023 0.000 1.006 115 K CA -0.652 55.675 56.287 0.066 0.000 0.917 115 K CB 0.474 32.977 32.500 0.006 0.000 1.081 115 K HN -0.034 nan 8.250 nan 0.000 0.468 116 M N 0.301 119.871 119.600 -0.051 0.000 2.461 116 M HA 0.081 4.561 4.480 0.000 0.000 0.255 116 M C -0.210 175.928 176.300 -0.270 0.000 1.137 116 M CA 0.387 55.607 55.300 -0.132 0.000 1.086 116 M CB -0.712 31.845 32.600 -0.073 0.000 1.356 116 M HN 0.518 nan 8.290 nan 0.000 0.487 117 N N 2.292 120.854 118.700 -0.230 0.000 2.426 117 N HA 0.473 5.213 4.740 0.000 0.000 0.257 117 N C -0.914 174.384 175.510 -0.354 0.000 1.002 117 N CA -0.035 52.843 53.050 -0.285 0.000 0.942 117 N CB 1.925 40.303 38.487 -0.181 0.000 1.112 117 N HN 0.194 nan 8.380 nan 0.000 0.499 118 L N 1.378 122.291 121.223 -0.515 0.000 2.342 118 L HA 0.487 4.827 4.340 0.000 0.000 0.271 118 L C 0.549 177.198 176.870 -0.367 0.000 1.008 118 L CA -0.852 53.674 54.840 -0.522 0.000 0.818 118 L CB 2.063 43.672 42.059 -0.751 0.000 1.296 118 L HN 0.486 nan 8.230 nan 0.000 0.427 119 T N -1.370 113.003 114.554 -0.301 0.000 2.895 119 T HA 0.671 5.021 4.350 0.000 0.000 0.283 119 T C -0.805 173.781 174.700 -0.190 0.000 1.014 119 T CA -0.644 61.305 62.100 -0.252 0.000 1.037 119 T CB 1.610 70.347 68.868 -0.218 0.000 1.006 119 T HN 0.480 nan 8.240 nan 0.000 0.468 120 Y N -0.398 119.731 120.300 -0.284 0.000 2.553 120 Y HA 0.809 5.359 4.550 0.000 0.000 0.347 120 Y C -0.665 175.141 175.900 -0.157 0.000 1.019 120 Y CA -1.580 56.378 58.100 -0.237 0.000 1.032 120 Y CB 1.795 40.044 38.460 -0.352 0.000 1.284 120 Y HN 0.940 nan 8.280 nan 0.000 0.466 121 R N 3.588 124.106 120.500 0.030 0.000 2.575 121 R HA 0.620 4.960 4.340 0.000 0.000 0.293 121 R C -1.905 174.445 176.300 0.084 0.000 0.983 121 R CA -0.783 55.303 56.100 -0.023 0.000 0.887 121 R CB 1.414 31.697 30.300 -0.027 0.000 1.184 121 R HN 0.971 nan 8.270 nan 0.000 0.445 122 I N 5.824 126.445 120.570 0.084 0.000 2.281 122 I HA 0.086 4.256 4.170 0.000 0.000 0.293 122 I C 1.181 177.323 176.117 0.043 0.000 1.085 122 I CA -0.407 60.912 61.300 0.031 0.000 1.257 122 I CB 1.583 39.585 38.000 0.004 0.000 1.430 122 I HN 0.537 nan 8.210 nan 0.000 0.489 123 V N 5.465 125.410 119.914 0.052 0.000 2.283 123 V HA -0.128 3.992 4.120 0.000 0.000 0.243 123 V C 0.766 176.948 176.094 0.146 0.000 1.039 123 V CA 1.434 63.796 62.300 0.103 0.000 1.016 123 V CB -0.825 31.057 31.823 0.099 0.000 0.650 123 V HN 0.945 nan 8.190 nan 0.000 0.449 124 N N -1.871 116.910 118.700 0.134 0.000 3.038 124 N HA 0.393 5.133 4.740 0.000 0.000 0.307 124 N C -1.550 174.052 175.510 0.153 0.000 1.441 124 N CA -0.865 52.319 53.050 0.222 0.000 0.772 124 N CB 1.227 39.843 38.487 0.217 0.000 1.651 124 N HN 0.121 nan 8.380 nan 0.000 0.593 125 Y N -1.528 118.801 120.300 0.048 0.000 2.492 125 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 125 Y C 0.450 176.077 175.900 -0.456 0.000 0.997 125 Y CA -0.810 57.175 58.100 -0.192 0.000 1.025 125 Y CB 2.323 40.569 38.460 -0.357 0.000 1.263 125 Y HN 0.630 nan 8.280 nan 0.000 0.454 126 T N 3.486 117.471 114.554 -0.948 0.000 2.918 126 T HA 0.166 4.516 4.350 0.000 0.000 0.302 126 T C -1.845 172.721 174.700 -0.223 0.000 1.045 126 T CA -1.448 60.228 62.100 -0.708 0.000 1.114 126 T CB 0.654 68.966 68.868 -0.927 0.000 0.965 126 T HN 0.432 nan 8.240 nan 0.000 0.540 127 P HA 0.148 nan 4.420 nan 0.000 0.242 127 P C 0.388 177.680 177.300 -0.013 0.000 1.197 127 P CA 0.353 63.440 63.100 -0.022 0.000 0.765 127 P CB 0.223 31.919 31.700 -0.005 0.000 0.936 128 D N -1.283 119.103 120.400 -0.023 0.000 2.346 128 D HA 0.162 4.802 4.640 0.000 0.000 0.206 128 D C 0.822 177.131 176.300 0.015 0.000 1.001 128 D CA 0.839 54.844 54.000 0.009 0.000 0.871 128 D CB 0.310 41.146 40.800 0.060 0.000 0.943 128 D HN 0.235 nan 8.370 nan 0.000 0.518 129 M N -0.528 119.075 119.600 0.005 0.000 2.575 129 M HA 0.195 4.675 4.480 0.000 0.000 0.284 129 M C -0.061 176.271 176.300 0.052 0.000 1.253 129 M CA -0.805 54.506 55.300 0.019 0.000 0.861 129 M CB 2.426 35.028 32.600 0.004 0.000 1.733 129 M HN -0.264 nan 8.290 nan 0.000 0.462 130 T N -3.088 111.498 114.554 0.054 0.000 2.795 130 T HA 0.109 4.459 4.350 0.000 0.000 0.314 130 T C 0.919 175.727 174.700 0.180 0.000 1.069 130 T CA 0.139 62.289 62.100 0.084 0.000 1.071 130 T CB 0.398 69.287 68.868 0.035 0.000 0.988 130 T HN 0.697 nan 8.240 nan 0.000 0.543 131 H N 0.050 119.091 119.070 -0.047 0.000 2.319 131 H HA -0.110 4.446 4.556 0.000 0.000 0.299 131 H C 2.687 178.084 175.328 0.115 0.000 1.092 131 H CA 1.376 57.387 56.048 -0.062 0.000 1.302 131 H CB -0.194 29.351 29.762 -0.362 0.000 1.373 131 H HN 0.687 nan 8.280 nan 0.000 0.497 132 S N 0.371 116.179 115.700 0.180 0.000 2.359 132 S HA -0.211 4.259 4.470 0.000 0.000 0.222 132 S C 1.994 176.653 174.600 0.098 0.000 1.038 132 S CA 1.601 59.876 58.200 0.124 0.000 1.051 132 S CB -0.177 63.061 63.200 0.064 0.000 0.944 132 S HN 0.444 nan 8.310 nan 0.000 0.433 133 E N -0.240 119.997 120.200 0.063 0.000 2.118 133 E HA -0.130 4.220 4.350 0.000 0.000 0.195 133 E C 2.107 178.685 176.600 -0.036 0.000 0.992 133 E CA 1.436 57.842 56.400 0.011 0.000 0.804 133 E CB -0.191 29.511 29.700 0.003 0.000 0.741 133 E HN 0.369 nan 8.360 nan 0.000 0.458 134 V N 1.367 121.281 119.914 0.001 0.000 2.237 134 V HA -0.274 3.846 4.120 0.000 0.000 0.245 134 V C 1.993 177.991 176.094 -0.161 0.000 1.046 134 V CA 2.093 64.304 62.300 -0.148 0.000 1.007 134 V CB -0.526 31.320 31.823 0.039 0.000 0.638 134 V HN 0.246 nan 8.190 nan 0.000 0.445 135 E N 0.140 120.430 120.200 0.150 0.000 2.114 135 E HA -0.325 4.025 4.350 0.000 0.000 0.199 135 E C 2.237 178.932 176.600 0.159 0.000 1.008 135 E CA 1.835 58.386 56.400 0.250 0.000 0.810 135 E CB -0.260 29.622 29.700 0.303 0.000 0.739 135 E HN 0.553 nan 8.360 nan 0.000 0.456 136 K N 0.659 121.099 120.400 0.067 0.000 2.148 136 K HA -0.075 4.245 4.320 0.000 0.000 0.204 136 K C 2.110 178.686 176.600 -0.040 0.000 1.050 136 K CA 1.020 57.323 56.287 0.026 0.000 0.942 136 K CB -0.056 32.442 32.500 -0.003 0.000 0.724 136 K HN 0.120 nan 8.250 nan 0.000 0.446 137 A N 0.397 123.131 122.820 -0.143 0.000 1.969 137 A HA -0.083 4.237 4.320 0.000 0.000 0.218 137 A C 1.702 179.246 177.584 -0.068 0.000 1.169 137 A CA 1.053 52.980 52.037 -0.183 0.000 0.635 137 A CB -0.506 18.276 19.000 -0.363 0.000 0.810 137 A HN 0.319 nan 8.150 nan 0.000 0.445 138 F N -0.194 119.775 119.950 0.031 0.000 2.219 138 F HA 0.090 4.617 4.527 0.000 0.000 0.294 138 F C 2.141 177.982 175.800 0.068 0.000 1.086 138 F CA 0.967 58.977 58.000 0.017 0.000 1.330 138 F CB -0.629 38.381 39.000 0.016 0.000 1.047 138 F HN 0.144 nan 8.300 nan 0.000 0.495 139 K N 0.835 121.430 120.400 0.325 0.000 2.074 139 K HA -0.233 4.087 4.320 0.000 0.000 0.209 139 K C 2.042 178.762 176.600 0.200 0.000 1.048 139 K CA 1.637 58.099 56.287 0.291 0.000 0.926 139 K CB -0.114 32.527 32.500 0.236 0.000 0.713 139 K HN 0.178 nan 8.250 nan 0.000 0.444 140 K N -0.379 120.092 120.400 0.118 0.000 2.097 140 K HA -0.101 4.219 4.320 0.000 0.000 0.206 140 K C 1.987 178.731 176.600 0.240 0.000 1.049 140 K CA 1.231 57.541 56.287 0.038 0.000 0.933 140 K CB -0.076 32.242 32.500 -0.304 0.000 0.717 140 K HN 0.195 nan 8.250 nan 0.000 0.442 141 A N 0.011 123.019 122.820 0.314 0.000 2.066 141 A HA -0.065 4.255 4.320 0.000 0.000 0.218 141 A C 1.656 179.299 177.584 0.098 0.000 1.157 141 A CA 0.981 53.140 52.037 0.203 0.000 0.670 141 A CB -0.364 18.680 19.000 0.073 0.000 0.804 141 A HN 0.166 nan 8.150 nan 0.000 0.453 142 F N -0.112 119.859 119.950 0.034 0.000 2.335 142 F HA 0.095 4.622 4.527 0.000 0.000 0.296 142 F C 2.126 177.844 175.800 -0.137 0.000 1.091 142 F CA 1.209 58.967 58.000 -0.403 0.000 1.399 142 F CB -0.092 38.372 39.000 -0.894 0.000 1.067 142 F HN 0.148 nan 8.300 nan 0.000 0.520 143 K N 0.501 121.012 120.400 0.184 0.000 2.147 143 K HA -0.122 4.198 4.320 0.000 0.000 0.205 143 K C 2.025 178.705 176.600 0.134 0.000 1.049 143 K CA 1.057 57.451 56.287 0.178 0.000 0.936 143 K CB -0.204 32.376 32.500 0.134 0.000 0.722 143 K HN 0.079 nan 8.250 nan 0.000 0.446 144 V N 0.206 120.147 119.914 0.045 0.000 2.317 144 V HA -0.271 3.849 4.120 0.000 0.000 0.251 144 V C 1.541 177.506 176.094 -0.215 0.000 1.065 144 V CA 2.179 64.390 62.300 -0.148 0.000 1.049 144 V CB -0.498 31.063 31.823 -0.438 0.000 0.651 144 V HN 0.487 nan 8.190 nan 0.000 0.450 145 W N -0.593 120.813 121.300 0.177 0.000 2.872 145 W HA 0.084 4.744 4.660 0.000 0.000 0.266 145 W C 2.665 179.333 176.519 0.247 0.000 1.276 145 W CA 0.654 58.119 57.345 0.201 0.000 1.471 145 W CB -0.426 29.156 29.460 0.203 0.000 1.071 145 W HN 0.254 nan 8.180 nan 0.000 0.619 146 S N -0.441 115.550 115.700 0.484 0.000 2.436 146 S HA -0.137 4.333 4.470 0.000 0.000 0.228 146 S C 1.314 176.054 174.600 0.234 0.000 1.014 146 S CA 1.235 59.675 58.200 0.400 0.000 0.950 146 S CB -0.390 63.085 63.200 0.458 0.000 0.784 146 S HN 0.035 nan 8.310 nan 0.000 0.504 147 D N 1.883 122.401 120.400 0.196 0.000 2.178 147 D HA -0.048 4.592 4.640 0.000 0.000 0.201 147 D C 1.782 178.158 176.300 0.126 0.000 0.980 147 D CA 1.562 55.641 54.000 0.133 0.000 0.842 147 D CB -0.079 40.781 40.800 0.101 0.000 0.948 147 D HN 0.593 nan 8.370 nan 0.000 0.472 148 V N -2.361 117.650 119.914 0.161 0.000 3.319 148 V HA 0.334 4.454 4.120 0.000 0.000 0.317 148 V C 0.377 176.581 176.094 0.184 0.000 1.411 148 V CA 0.168 62.562 62.300 0.157 0.000 1.112 148 V CB 0.010 31.931 31.823 0.162 0.000 1.031 148 V HN 0.065 nan 8.190 nan 0.000 0.448 149 T N -3.788 110.876 114.554 0.184 0.000 2.812 149 T HA 0.624 4.974 4.350 0.000 0.000 0.294 149 T C -2.792 171.970 174.700 0.103 0.000 1.159 149 T CA -1.321 60.877 62.100 0.164 0.000 1.008 149 T CB 1.605 70.579 68.868 0.175 0.000 1.289 149 T HN -0.013 nan 8.240 nan 0.000 0.514 150 P HA 0.270 nan 4.420 nan 0.000 0.245 150 P C 0.089 177.363 177.300 -0.043 0.000 1.212 150 P CA -0.038 63.081 63.100 0.031 0.000 0.774 150 P CB -0.118 31.611 31.700 0.048 0.000 0.999 151 L N 0.104 121.275 121.223 -0.086 0.000 2.426 151 L HA 0.115 4.455 4.340 0.000 0.000 0.271 151 L C 0.491 177.162 176.870 -0.331 0.000 1.169 151 L CA 0.290 54.956 54.840 -0.290 0.000 0.836 151 L CB 0.123 41.959 42.059 -0.373 0.000 1.112 151 L HN -0.056 nan 8.230 nan 0.000 0.465 152 N N 1.634 119.984 118.700 -0.584 0.000 2.225 152 N HA 0.592 5.332 4.740 0.000 0.000 0.298 152 N C -1.614 173.420 175.510 -0.793 0.000 1.076 152 N CA -0.483 52.293 53.050 -0.457 0.000 0.792 152 N CB 1.849 40.198 38.487 -0.231 0.000 1.498 152 N HN 0.219 nan 8.380 nan 0.000 0.474 153 F N 0.370 120.227 119.950 -0.155 0.000 2.507 153 F HA 0.479 5.006 4.527 0.000 0.000 0.328 153 F C 0.286 175.998 175.800 -0.146 0.000 1.136 153 F CA -0.803 57.048 58.000 -0.248 0.000 0.930 153 F CB 2.005 40.717 39.000 -0.479 0.000 1.166 153 F HN 0.249 nan 8.300 nan 0.000 0.436 154 T N 0.521 115.022 114.554 -0.087 0.000 2.893 154 T HA 0.559 4.910 4.350 0.000 0.000 0.291 154 T C -0.890 173.517 174.700 -0.488 0.000 1.028 154 T CA -1.019 60.971 62.100 -0.183 0.000 0.995 154 T CB 2.162 70.938 68.868 -0.152 0.000 1.051 154 T HN 0.732 nan 8.240 nan 0.000 0.470 155 R N 3.243 123.351 120.500 -0.654 0.000 2.255 155 R HA 0.567 4.907 4.340 0.000 0.000 0.326 155 R C -0.618 175.285 176.300 -0.662 0.000 0.986 155 R CA -0.796 54.657 56.100 -1.078 0.000 0.847 155 R CB 0.585 30.214 30.300 -1.118 0.000 1.111 155 R HN 0.706 nan 8.270 nan 0.000 0.452 156 L N 4.077 124.974 121.223 -0.543 0.000 2.399 156 L HA 0.279 4.619 4.340 0.000 0.000 0.266 156 L C 0.601 177.241 176.870 -0.384 0.000 1.114 156 L CA -0.563 54.074 54.840 -0.339 0.000 0.804 156 L CB 1.311 43.258 42.059 -0.187 0.000 1.146 156 L HN 0.822 nan 8.230 nan 0.000 0.451 157 H N -1.499 117.542 119.070 -0.048 0.000 2.582 157 H HA 0.145 4.702 4.556 0.000 0.000 0.269 157 H C -0.426 174.916 175.328 0.023 0.000 0.962 157 H CA 0.166 56.217 56.048 0.006 0.000 1.230 157 H CB 0.517 30.291 29.762 0.020 0.000 1.445 157 H HN 0.552 nan 8.280 nan 0.000 0.528 158 D N -1.098 119.364 120.400 0.103 0.000 2.714 158 D HA 0.401 5.041 4.640 0.000 0.000 0.278 158 D C 0.728 177.048 176.300 0.033 0.000 1.102 158 D CA 0.032 54.075 54.000 0.071 0.000 1.108 158 D CB 1.390 42.231 40.800 0.069 0.000 1.444 158 D HN 0.332 nan 8.370 nan 0.000 0.568 159 G N 0.033 108.853 108.800 0.033 0.000 2.749 159 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 159 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 159 G C -0.432 174.476 174.900 0.014 0.000 1.364 159 G CA -0.136 44.976 45.100 0.021 0.000 0.888 159 G HN 0.525 nan 8.290 nan 0.000 0.566 160 I N 1.386 121.962 120.570 0.009 0.000 2.371 160 I HA 0.674 4.844 4.170 0.000 0.000 0.290 160 I C 0.770 176.881 176.117 -0.009 0.000 1.028 160 I CA 0.542 61.849 61.300 0.013 0.000 1.345 160 I CB 0.725 38.736 38.000 0.018 0.000 1.407 160 I HN 1.411 nan 8.210 nan 0.000 0.501 161 A N 5.585 128.400 122.820 -0.008 0.000 2.354 161 A HA 0.440 4.760 4.320 0.000 0.000 0.321 161 A C 0.701 178.271 177.584 -0.023 0.000 1.125 161 A CA -0.565 51.446 52.037 -0.043 0.000 0.799 161 A CB 0.629 19.588 19.000 -0.067 0.000 1.293 161 A HN 0.777 nan 8.150 nan 0.000 0.452 162 D N 0.153 120.499 120.400 -0.091 0.000 2.104 162 D HA -0.100 4.540 4.640 0.000 0.000 0.194 162 D C 0.282 176.559 176.300 -0.038 0.000 0.994 162 D CA 1.771 55.692 54.000 -0.131 0.000 0.830 162 D CB 0.039 40.566 40.800 -0.455 0.000 0.959 162 D HN 0.501 nan 8.370 nan 0.000 0.452 163 I N 2.137 122.679 120.570 -0.046 0.000 2.412 163 I HA 0.100 4.270 4.170 0.000 0.000 0.279 163 I C -0.124 176.055 176.117 0.104 0.000 1.063 163 I CA -0.404 60.935 61.300 0.065 0.000 1.193 163 I CB 0.947 38.978 38.000 0.053 0.000 1.370 163 I HN -0.242 nan 8.210 nan 0.000 0.479 164 M N 6.818 126.485 119.600 0.111 0.000 2.220 164 M HA 0.355 4.835 4.480 0.000 0.000 0.343 164 M C -0.205 176.172 176.300 0.129 0.000 1.470 164 M CA 0.064 55.432 55.300 0.113 0.000 1.161 164 M CB 0.293 32.967 32.600 0.124 0.000 1.737 164 M HN 0.376 nan 8.290 nan 0.000 0.464 165 I N 3.291 123.914 120.570 0.088 0.000 2.331 165 I HA 0.334 4.504 4.170 0.000 0.000 0.292 165 I C 0.169 176.303 176.117 0.027 0.000 0.998 165 I CA -0.123 61.194 61.300 0.028 0.000 1.267 165 I CB 1.175 39.045 38.000 -0.217 0.000 1.386 165 I HN 0.686 nan 8.210 nan 0.000 0.476 166 S N 4.844 120.594 115.700 0.084 0.000 2.618 166 S HA 0.708 5.178 4.470 0.000 0.000 0.277 166 S C -0.940 173.631 174.600 -0.050 0.000 1.138 166 S CA -0.895 57.338 58.200 0.054 0.000 0.844 166 S CB 1.711 64.960 63.200 0.080 0.000 1.127 166 S HN 0.270 nan 8.310 nan 0.000 0.474 167 F N 0.181 120.188 119.950 0.096 0.000 2.492 167 F HA 0.864 5.391 4.527 0.000 0.000 0.327 167 F C 0.932 176.762 175.800 0.050 0.000 1.079 167 F CA 0.003 58.055 58.000 0.087 0.000 0.967 167 F CB 2.440 41.462 39.000 0.038 0.000 1.169 167 F HN 1.078 nan 8.300 nan 0.000 0.472 168 G N 1.505 110.425 108.800 0.201 0.000 2.623 168 G HA2 0.642 4.602 3.960 0.000 0.000 0.290 168 G HA3 0.642 4.602 3.960 0.000 0.000 0.290 168 G C -1.929 173.028 174.900 0.095 0.000 1.437 168 G CA -0.820 44.338 45.100 0.097 0.000 0.798 168 G HN 0.811 nan 8.290 nan 0.000 0.488 169 I N -2.940 117.707 120.570 0.127 0.000 2.892 169 I HA 0.714 4.884 4.170 0.000 0.000 0.306 169 I C 0.554 176.817 176.117 0.245 0.000 1.078 169 I CA -1.075 60.333 61.300 0.179 0.000 1.032 169 I CB 2.296 40.372 38.000 0.126 0.000 1.229 169 I HN 0.607 nan 8.210 nan 0.000 0.435 170 K N 1.365 121.934 120.400 0.281 0.000 1.770 170 K HA -0.300 4.020 4.320 0.000 0.000 0.116 170 K C 0.140 176.937 176.600 0.327 0.000 1.151 170 K CA 1.783 58.223 56.287 0.254 0.000 0.383 170 K CB -1.310 31.289 32.500 0.165 0.000 0.607 170 K HN 0.932 nan 8.250 nan 0.000 0.907 171 E N 2.887 123.213 120.200 0.210 0.000 2.167 171 E HA 0.125 4.475 4.350 0.000 0.000 0.284 171 E C 0.396 177.061 176.600 0.108 0.000 1.016 171 E CA 0.063 56.526 56.400 0.105 0.000 0.817 171 E CB 0.297 29.999 29.700 0.003 0.000 1.080 171 E HN 0.547 nan 8.360 nan 0.000 0.397 172 H N 2.895 121.910 119.070 -0.092 0.000 3.182 172 H HA 0.348 4.904 4.556 0.000 0.000 0.254 172 H C 0.687 175.932 175.328 -0.138 0.000 1.197 172 H CA 0.059 56.057 56.048 -0.082 0.000 1.061 172 H CB 0.561 30.297 29.762 -0.043 0.000 1.722 172 H HN 0.609 nan 8.280 nan 0.000 0.662 173 G N 2.226 110.768 108.800 -0.429 0.000 2.164 173 G HA2 -0.233 3.727 3.960 0.000 0.000 0.154 173 G HA3 -0.233 3.727 3.960 0.000 0.000 0.154 173 G C -0.005 174.695 174.900 -0.333 0.000 1.014 173 G CA 0.224 45.113 45.100 -0.351 0.000 0.683 173 G HN 0.524 nan 8.290 nan 0.000 0.500 174 D N -1.389 118.755 120.400 -0.428 0.000 2.516 174 D HA 0.303 4.943 4.640 0.000 0.000 0.241 174 D C 1.104 177.347 176.300 -0.095 0.000 1.246 174 D CA -0.366 53.578 54.000 -0.093 0.000 0.808 174 D CB -0.622 40.280 40.800 0.170 0.000 1.147 174 D HN 0.564 nan 8.370 nan 0.000 0.527 175 F N -0.527 119.301 119.950 -0.203 0.000 2.973 175 F HA -0.288 4.239 4.527 0.000 0.000 0.299 175 F C -0.556 175.012 175.800 -0.386 0.000 0.737 175 F CA 0.343 58.182 58.000 -0.268 0.000 1.151 175 F CB -2.053 36.786 39.000 -0.268 0.000 1.440 175 F HN 0.076 nan 8.300 nan 0.000 0.367 176 Y N 1.300 121.567 120.300 -0.054 0.000 2.888 176 Y HA 0.324 4.874 4.550 0.000 0.000 0.341 176 Y C -1.916 173.944 175.900 -0.067 0.000 1.241 176 Y CA -2.845 55.190 58.100 -0.107 0.000 1.440 176 Y CB -0.321 37.939 38.460 -0.333 0.000 1.517 176 Y HN -0.139 nan 8.280 nan 0.000 0.518 177 P HA 0.049 nan 4.420 nan 0.000 0.275 177 P C -0.179 177.200 177.300 0.131 0.000 1.228 177 P CA -0.041 63.131 63.100 0.120 0.000 0.786 177 P CB 1.148 32.920 31.700 0.120 0.000 0.927 178 F N 1.416 121.543 119.950 0.297 0.000 2.266 178 F HA 0.162 4.689 4.527 0.000 0.000 0.287 178 F C 1.546 177.410 175.800 0.107 0.000 1.255 178 F CA 0.660 58.748 58.000 0.147 0.000 1.201 178 F CB -0.074 38.943 39.000 0.029 0.000 1.450 178 F HN 0.336 nan 8.300 nan 0.000 0.510 179 D N -1.141 119.442 120.400 0.305 0.000 3.100 179 D HA 0.343 4.984 4.640 0.000 0.000 0.350 179 D C 0.422 176.785 176.300 0.104 0.000 1.310 179 D CA 0.183 54.284 54.000 0.168 0.000 0.741 179 D CB -0.081 40.803 40.800 0.140 0.000 1.248 179 D HN 0.775 nan 8.370 nan 0.000 0.527 180 G N 1.419 110.278 108.800 0.098 0.000 2.598 180 G HA2 -0.252 3.708 3.960 0.000 0.000 0.269 180 G HA3 -0.252 3.708 3.960 0.000 0.000 0.269 180 G C -2.597 172.310 174.900 0.011 0.000 1.289 180 G CA -0.518 44.612 45.100 0.049 0.000 0.926 180 G HN 0.415 nan 8.290 nan 0.000 0.567 181 P HA 0.454 nan 4.420 nan 0.000 0.274 181 P C 0.345 177.631 177.300 -0.023 0.000 1.237 181 P CA 1.263 64.342 63.100 -0.035 0.000 0.793 181 P CB 1.387 33.068 31.700 -0.033 0.000 0.977 182 S N 0.905 116.587 115.700 -0.030 0.000 3.760 182 S HA 0.056 4.527 4.470 0.000 0.000 0.734 182 S C 0.723 175.298 174.600 -0.041 0.000 1.581 182 S CA 1.523 59.715 58.200 -0.013 0.000 1.575 182 S CB -1.680 61.529 63.200 0.013 0.000 0.391 182 S HN 1.303 nan 8.310 nan 0.000 0.901 183 G N 1.373 110.148 108.800 -0.041 0.000 2.552 183 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 183 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 183 G C 0.041 174.905 174.900 -0.060 0.000 1.174 183 G CA 0.031 45.115 45.100 -0.026 0.000 0.955 183 G HN 1.850 nan 8.290 nan 0.000 0.546 184 L N 2.171 123.400 121.223 0.010 0.000 2.385 184 L HA 0.387 4.728 4.340 0.000 0.000 0.281 184 L C 1.873 178.697 176.870 -0.077 0.000 1.106 184 L CA -0.537 54.333 54.840 0.050 0.000 0.856 184 L CB 0.355 42.570 42.059 0.261 0.000 1.186 184 L HN 0.465 nan 8.230 nan 0.000 0.453 185 L N 3.158 124.275 121.223 -0.177 0.000 2.179 185 L HA 0.192 4.532 4.340 0.000 0.000 0.208 185 L C 1.045 177.842 176.870 -0.122 0.000 1.096 185 L CA 0.824 55.515 54.840 -0.248 0.000 0.779 185 L CB -0.223 41.613 42.059 -0.372 0.000 0.922 185 L HN 0.880 nan 8.230 nan 0.000 0.443 186 A N -1.283 121.473 122.820 -0.107 0.000 2.515 186 A HA 0.592 4.912 4.320 0.000 0.000 0.292 186 A C -1.446 176.097 177.584 -0.068 0.000 1.065 186 A CA -0.591 51.309 52.037 -0.227 0.000 0.641 186 A CB 1.003 19.722 19.000 -0.469 0.000 1.306 186 A HN 0.361 nan 8.150 nan 0.000 0.441 187 H N -1.507 117.490 119.070 -0.123 0.000 3.024 187 H HA 0.797 5.354 4.556 0.000 0.000 0.324 187 H C -0.954 174.141 175.328 -0.387 0.000 1.347 187 H CA -0.488 55.425 56.048 -0.225 0.000 1.182 187 H CB 1.231 30.847 29.762 -0.243 0.000 1.889 187 H HN 1.884 nan 8.280 nan 0.000 0.528 188 A N 1.869 124.586 122.820 -0.172 0.000 2.515 188 A HA 0.594 4.914 4.320 0.000 0.000 0.298 188 A C -1.751 175.656 177.584 -0.296 0.000 1.059 188 A CA -0.751 51.183 52.037 -0.172 0.000 0.698 188 A CB 1.466 20.458 19.000 -0.014 0.000 1.289 188 A HN 0.383 nan 8.150 nan 0.000 0.404 189 F N 1.552 121.402 119.950 -0.167 0.000 2.384 189 F HA 0.495 5.022 4.527 0.000 0.000 0.338 189 F C -1.865 173.893 175.800 -0.071 0.000 1.103 189 F CA -1.820 56.086 58.000 -0.157 0.000 1.157 189 F CB 0.702 39.627 39.000 -0.126 0.000 1.167 189 F HN 0.300 nan 8.300 nan 0.000 0.529 190 P HA 0.073 nan 4.420 nan 0.000 0.272 190 P C -2.579 174.662 177.300 -0.098 0.000 1.254 190 P CA -0.884 62.195 63.100 -0.035 0.000 0.795 190 P CB -0.158 31.486 31.700 -0.095 0.000 1.022 191 P HA 0.280 nan 4.420 nan 0.000 0.266 191 P C 0.068 176.914 177.300 -0.757 0.000 1.195 191 P CA 0.986 63.491 63.100 -0.993 0.000 0.768 191 P CB 0.115 31.092 31.700 -1.205 0.000 0.838 192 G N 2.274 110.541 108.800 -0.889 0.000 2.352 192 G HA2 0.278 4.238 3.960 0.000 0.000 0.302 192 G HA3 0.278 4.238 3.960 0.000 0.000 0.302 192 G C -3.433 171.437 174.900 -0.049 0.000 1.370 192 G CA -0.871 44.028 45.100 -0.336 0.000 0.918 192 G HN 0.194 nan 8.290 nan 0.000 0.610 193 P HA 0.386 nan 4.420 nan 0.000 0.274 193 P C 0.676 178.005 177.300 0.049 0.000 1.246 193 P CA 0.217 63.360 63.100 0.072 0.000 0.795 193 P CB 0.628 32.348 31.700 0.034 0.000 1.006 194 N N -1.131 117.594 118.700 0.042 0.000 2.869 194 N HA -0.313 4.427 4.740 0.000 0.000 0.185 194 N C 0.953 176.506 175.510 0.072 0.000 0.446 194 N CA 1.936 54.979 53.050 -0.011 0.000 1.773 194 N CB -1.937 36.474 38.487 -0.127 0.000 1.411 194 N HN 0.449 nan 8.380 nan 0.000 0.389 195 Y N 1.552 121.771 120.300 -0.134 0.000 2.490 195 Y HA 0.353 4.903 4.550 0.000 0.000 0.285 195 Y C 1.709 177.461 175.900 -0.246 0.000 1.117 195 Y CA 0.622 58.530 58.100 -0.319 0.000 1.262 195 Y CB -0.701 37.390 38.460 -0.615 0.000 1.043 195 Y HN 0.367 nan 8.280 nan 0.000 0.553 196 G N -0.179 108.680 108.800 0.098 0.000 2.265 196 G HA2 0.311 4.271 3.960 0.000 0.000 0.240 196 G HA3 0.311 4.271 3.960 0.000 0.000 0.240 196 G C 1.177 176.267 174.900 0.318 0.000 1.270 196 G CA 0.602 45.787 45.100 0.142 0.000 0.901 196 G HN 0.634 nan 8.290 nan 0.000 0.507 197 G N 2.119 111.135 108.800 0.359 0.000 2.217 197 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 197 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 197 G C 0.262 175.355 174.900 0.321 0.000 0.990 197 G CA 0.342 45.745 45.100 0.505 0.000 0.627 197 G HN 0.804 nan 8.290 nan 0.000 0.522 198 D N 1.221 121.757 120.400 0.228 0.000 2.399 198 D HA 0.575 5.216 4.640 0.000 0.000 0.241 198 D C 0.525 176.850 176.300 0.042 0.000 1.133 198 D CA 1.159 55.225 54.000 0.109 0.000 0.890 198 D CB 1.358 42.128 40.800 -0.050 0.000 1.201 198 D HN 0.868 nan 8.370 nan 0.000 0.432 199 A N 2.683 125.489 122.820 -0.024 0.000 2.330 199 A HA 0.525 4.846 4.320 0.000 0.000 0.313 199 A C -1.018 176.434 177.584 -0.219 0.000 1.124 199 A CA -0.646 51.281 52.037 -0.183 0.000 0.774 199 A CB 0.657 19.660 19.000 0.004 0.000 1.198 199 A HN 0.681 nan 8.150 nan 0.000 0.465 200 H N 0.589 119.421 119.070 -0.396 0.000 2.538 200 H HA 0.600 5.157 4.556 0.000 0.000 0.353 200 H C -1.632 173.302 175.328 -0.658 0.000 1.109 200 H CA -0.558 55.306 56.048 -0.307 0.000 1.192 200 H CB 2.011 31.769 29.762 -0.006 0.000 1.555 200 H HN 0.581 nan 8.280 nan 0.000 0.518 201 F N 1.077 120.887 119.950 -0.233 0.000 2.477 201 F HA 0.093 4.621 4.527 0.000 0.000 0.335 201 F C 0.119 175.732 175.800 -0.312 0.000 1.130 201 F CA -1.055 56.707 58.000 -0.397 0.000 0.948 201 F CB 1.382 39.864 39.000 -0.863 0.000 1.154 201 F HN 0.526 nan 8.300 nan 0.000 0.439 202 D N 3.002 123.030 120.400 -0.620 0.000 2.349 202 D HA -0.078 4.562 4.640 0.000 0.000 0.266 202 D C 0.382 176.705 176.300 0.038 0.000 1.293 202 D CA 0.459 53.934 54.000 -0.876 0.000 0.926 202 D CB 0.495 40.579 40.800 -1.193 0.000 1.090 202 D HN 0.470 nan 8.370 nan 0.000 0.502 203 D N 2.801 123.296 120.400 0.159 0.000 2.400 203 D HA -0.026 4.614 4.640 0.000 0.000 0.243 203 D C 0.064 176.432 176.300 0.113 0.000 1.184 203 D CA 0.008 54.189 54.000 0.302 0.000 0.853 203 D CB 0.240 41.200 40.800 0.268 0.000 0.944 203 D HN 0.376 nan 8.370 nan 0.000 0.501 204 D N -0.216 120.195 120.400 0.017 0.000 2.398 204 D HA 0.025 4.665 4.640 0.000 0.000 0.210 204 D C 0.208 176.441 176.300 -0.110 0.000 1.094 204 D CA 0.087 54.070 54.000 -0.029 0.000 0.839 204 D CB 0.721 41.514 40.800 -0.012 0.000 0.963 204 D HN 0.202 nan 8.370 nan 0.000 0.506 205 E N 0.292 120.365 120.200 -0.211 0.000 2.283 205 E HA 0.255 4.605 4.350 0.000 0.000 0.267 205 E C -0.079 176.193 176.600 -0.547 0.000 1.045 205 E CA -0.178 55.965 56.400 -0.428 0.000 0.884 205 E CB 1.160 30.396 29.700 -0.772 0.000 1.106 205 E HN -0.180 nan 8.360 nan 0.000 0.408 206 T N 2.078 116.348 114.554 -0.475 0.000 2.747 206 T HA 0.219 4.569 4.350 0.000 0.000 0.301 206 T C -0.355 174.081 174.700 -0.439 0.000 0.952 206 T CA -0.413 61.471 62.100 -0.361 0.000 0.983 206 T CB -0.205 68.523 68.868 -0.234 0.000 0.930 206 T HN 0.185 nan 8.240 nan 0.000 0.494 207 W N 2.128 123.422 121.300 -0.009 0.000 2.315 207 W HA 0.515 5.175 4.660 -0.000 0.000 0.316 207 W C 0.877 177.372 176.519 -0.040 0.000 1.211 207 W CA -0.519 56.821 57.345 -0.008 0.000 1.201 207 W CB 0.983 30.440 29.460 -0.005 0.000 1.184 207 W HN 0.432 nan 8.180 nan 0.000 0.544 208 T N 0.260 114.941 114.554 0.212 0.000 2.916 208 T HA 0.254 4.604 4.350 0.000 0.000 0.305 208 T C 0.415 175.179 174.700 0.106 0.000 1.119 208 T CA -0.684 61.476 62.100 0.100 0.000 1.008 208 T CB 1.115 70.003 68.868 0.034 0.000 1.129 208 T HN 0.385 nan 8.240 nan 0.000 0.480 209 S N 2.084 117.819 115.700 0.059 0.000 2.763 209 S HA 0.399 4.869 4.470 0.000 0.000 0.237 209 S C 0.843 175.475 174.600 0.054 0.000 0.966 209 S CA 0.334 58.561 58.200 0.045 0.000 1.017 209 S CB -0.880 62.325 63.200 0.009 0.000 0.780 209 S HN 1.020 nan 8.310 nan 0.000 0.476 210 S N 0.647 116.392 115.700 0.075 0.000 4.436 210 S HA 0.308 4.778 4.470 0.000 0.000 0.207 210 S C 0.923 175.580 174.600 0.095 0.000 1.209 210 S CA 0.284 58.528 58.200 0.074 0.000 1.086 210 S CB -0.222 63.002 63.200 0.040 0.000 2.036 210 S HN 0.640 nan 8.310 nan 0.000 0.627 211 S N -0.166 115.569 115.700 0.058 0.000 2.554 211 S HA 0.390 4.861 4.470 0.000 0.000 0.227 211 S C 0.450 175.046 174.600 -0.006 0.000 1.050 211 S CA 0.098 58.331 58.200 0.056 0.000 0.927 211 S CB -0.290 62.936 63.200 0.044 0.000 0.859 211 S HN 0.458 nan 8.310 nan 0.000 0.494 212 K N 3.012 123.395 120.400 -0.028 0.000 2.083 212 K HA 0.542 4.862 4.320 0.000 0.000 0.246 212 K C 0.616 177.139 176.600 -0.130 0.000 1.160 212 K CA 0.754 56.997 56.287 -0.073 0.000 1.060 212 K CB -0.540 31.929 32.500 -0.051 0.000 1.417 212 K HN 0.571 nan 8.250 nan 0.000 0.329 213 G N 1.816 110.473 108.800 -0.238 0.000 2.342 213 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 213 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 213 G C -1.672 172.896 174.900 -0.553 0.000 1.243 213 G CA -0.909 43.943 45.100 -0.412 0.000 1.083 213 G HN 0.193 nan 8.290 nan 0.000 0.500 214 Y N 1.772 121.848 120.300 -0.374 0.000 2.341 214 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 214 Y C 1.074 176.959 175.900 -0.026 0.000 0.997 214 Y CA -0.775 57.042 58.100 -0.470 0.000 1.149 214 Y CB 1.147 39.127 38.460 -0.799 0.000 1.171 214 Y HN 0.551 nan 8.280 nan 0.000 0.494 215 N N 3.892 122.761 118.700 0.282 0.000 2.414 215 N HA -0.108 4.632 4.740 0.000 0.000 0.268 215 N C 0.945 176.672 175.510 0.361 0.000 1.286 215 N CA 0.066 53.313 53.050 0.329 0.000 0.896 215 N CB 0.631 39.334 38.487 0.361 0.000 1.093 215 N HN 0.814 nan 8.380 nan 0.000 0.480 216 L N 6.997 128.400 121.223 0.300 0.000 2.012 216 L HA -0.126 4.214 4.340 0.000 0.000 0.210 216 L C 1.970 178.814 176.870 -0.043 0.000 1.073 216 L CA 1.746 56.651 54.840 0.108 0.000 0.748 216 L CB -1.183 40.787 42.059 -0.148 0.000 0.891 216 L HN 0.693 nan 8.230 nan 0.000 0.431 217 F N -0.370 119.496 119.950 -0.140 0.000 2.091 217 F HA -0.253 4.274 4.527 0.000 0.000 0.299 217 F C 2.034 177.739 175.800 -0.159 0.000 1.103 217 F CA 1.938 59.825 58.000 -0.189 0.000 1.228 217 F CB -0.640 38.253 39.000 -0.177 0.000 0.984 217 F HN 0.096 nan 8.300 nan 0.000 0.477 218 L N -0.265 120.680 121.223 -0.463 0.000 1.989 218 L HA -0.240 4.100 4.340 0.000 0.000 0.211 218 L C 2.487 179.231 176.870 -0.211 0.000 1.071 218 L CA 1.477 56.023 54.840 -0.490 0.000 0.749 218 L CB -0.929 41.123 42.059 -0.012 0.000 0.890 218 L HN 0.066 nan 8.230 nan 0.000 0.431 219 V N -0.029 119.909 119.914 0.041 0.000 2.332 219 V HA -0.314 3.806 4.120 0.000 0.000 0.248 219 V C 2.714 178.789 176.094 -0.032 0.000 1.055 219 V CA 1.820 64.177 62.300 0.095 0.000 1.038 219 V CB -0.983 31.016 31.823 0.293 0.000 0.651 219 V HN 0.504 nan 8.190 nan 0.000 0.450 220 A N 0.069 122.792 122.820 -0.163 0.000 1.877 220 A HA -0.124 4.196 4.320 0.000 0.000 0.216 220 A C 2.451 179.588 177.584 -0.745 0.000 1.186 220 A CA 2.153 53.909 52.037 -0.468 0.000 0.620 220 A CB -0.868 17.889 19.000 -0.404 0.000 0.822 220 A HN 0.576 nan 8.150 nan 0.000 0.443 221 A N -0.992 121.533 122.820 -0.492 0.000 1.902 221 A HA -0.202 4.118 4.320 0.000 0.000 0.217 221 A C 1.986 179.608 177.584 0.063 0.000 1.181 221 A CA 2.117 54.008 52.037 -0.243 0.000 0.623 221 A CB -0.969 17.656 19.000 -0.626 0.000 0.818 221 A HN 0.820 nan 8.150 nan 0.000 0.443 222 H N -0.321 118.673 119.070 -0.127 0.000 2.267 222 H HA -0.142 4.414 4.556 0.000 0.000 0.297 222 H C 2.028 177.236 175.328 -0.200 0.000 1.080 222 H CA 1.960 57.976 56.048 -0.053 0.000 1.278 222 H CB 0.075 29.812 29.762 -0.041 0.000 1.365 222 H HN 0.379 nan 8.280 nan 0.000 0.489 223 E N 0.365 120.551 120.200 -0.022 0.000 2.118 223 E HA -0.188 4.162 4.350 0.000 0.000 0.195 223 E C 2.154 178.714 176.600 -0.067 0.000 0.992 223 E CA 1.027 57.356 56.400 -0.117 0.000 0.804 223 E CB -0.480 29.052 29.700 -0.281 0.000 0.741 223 E HN 0.641 nan 8.360 nan 0.000 0.458 224 F N 0.256 120.146 119.950 -0.099 0.000 2.699 224 F HA -0.003 4.524 4.527 0.000 0.000 0.298 224 F C 2.237 177.806 175.800 -0.386 0.000 1.154 224 F CA 0.082 57.974 58.000 -0.179 0.000 1.457 224 F CB 0.062 38.902 39.000 -0.267 0.000 1.106 224 F HN 0.097 nan 8.300 nan 0.000 0.585 225 G N -0.716 107.890 108.800 -0.323 0.000 2.426 225 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 225 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 225 G C 1.251 175.982 174.900 -0.282 0.000 1.156 225 G CA 0.253 44.934 45.100 -0.699 0.000 0.802 225 G HN 0.276 nan 8.290 nan 0.000 0.534 226 H N 1.166 120.147 119.070 -0.147 0.000 2.421 226 H HA 0.021 4.577 4.556 0.000 0.000 0.298 226 H C 2.808 178.119 175.328 -0.028 0.000 1.087 226 H CA 1.233 57.212 56.048 -0.114 0.000 1.330 226 H CB -0.251 29.436 29.762 -0.126 0.000 1.388 226 H HN 0.267 nan 8.280 nan 0.000 0.526 227 S N 0.062 115.872 115.700 0.184 0.000 2.453 227 S HA 0.032 4.502 4.470 0.000 0.000 0.231 227 S C 2.081 176.923 174.600 0.403 0.000 1.005 227 S CA 0.357 58.736 58.200 0.298 0.000 0.949 227 S CB 0.129 63.541 63.200 0.354 0.000 0.774 227 S HN 0.292 nan 8.310 nan 0.000 0.510 228 L N 0.217 121.571 121.223 0.218 0.000 2.607 228 L HA 0.262 4.602 4.340 0.000 0.000 0.228 228 L C 1.660 178.676 176.870 0.244 0.000 1.123 228 L CA 0.481 55.508 54.840 0.312 0.000 0.890 228 L CB 0.022 42.098 42.059 0.028 0.000 1.103 228 L HN 0.522 nan 8.230 nan 0.000 0.468 229 G N 0.014 108.859 108.800 0.074 0.000 2.211 229 G HA2 -0.207 3.754 3.960 0.000 0.000 0.201 229 G HA3 -0.207 3.754 3.960 0.000 0.000 0.201 229 G C 0.200 175.091 174.900 -0.016 0.000 0.997 229 G CA -0.576 44.521 45.100 -0.004 0.000 0.652 229 G HN 0.114 nan 8.290 nan 0.000 0.500 230 L N 1.536 122.742 121.223 -0.029 0.000 2.410 230 L HA 0.386 4.726 4.340 0.000 0.000 0.273 230 L C 0.575 177.483 176.870 0.064 0.000 1.152 230 L CA -0.362 54.461 54.840 -0.029 0.000 0.855 230 L CB 0.732 42.704 42.059 -0.145 0.000 1.129 230 L HN 0.140 nan 8.230 nan 0.000 0.463 231 D N 1.073 121.499 120.400 0.045 0.000 2.451 231 D HA 0.173 4.814 4.640 0.000 0.000 0.259 231 D C -0.087 176.291 176.300 0.130 0.000 1.201 231 D CA -0.358 53.665 54.000 0.038 0.000 1.028 231 D CB 0.579 41.384 40.800 0.008 0.000 1.095 231 D HN 0.356 nan 8.370 nan 0.000 0.539 232 H N -0.586 118.574 119.070 0.150 0.000 2.871 232 H HA 0.210 4.766 4.556 0.000 0.000 0.355 232 H C -0.028 175.362 175.328 0.103 0.000 1.092 232 H CA 0.109 56.241 56.048 0.141 0.000 1.420 232 H CB 0.746 30.567 29.762 0.098 0.000 1.400 232 H HN -0.010 nan 8.280 nan 0.000 0.604 233 S N 0.846 116.715 115.700 0.281 0.000 2.593 233 S HA 0.177 4.647 4.470 0.000 0.000 0.297 233 S C 0.656 175.425 174.600 0.280 0.000 1.112 233 S CA -0.909 57.431 58.200 0.233 0.000 1.043 233 S CB 0.907 64.240 63.200 0.222 0.000 1.054 233 S HN 0.567 nan 8.310 nan 0.000 0.516 234 K N 1.516 122.065 120.400 0.249 0.000 2.358 234 K HA 0.168 4.488 4.320 0.000 0.000 0.197 234 K C -0.303 176.474 176.600 0.295 0.000 1.025 234 K CA 0.047 56.516 56.287 0.302 0.000 1.104 234 K CB -0.048 32.556 32.500 0.174 0.000 0.855 234 K HN 0.573 nan 8.250 nan 0.000 0.531 235 D N 2.588 123.107 120.400 0.198 0.000 2.352 235 D HA 0.052 4.692 4.640 0.000 0.000 0.245 235 D C -1.542 174.675 176.300 -0.138 0.000 1.224 235 D CA -2.151 51.871 54.000 0.036 0.000 0.879 235 D CB 1.435 42.260 40.800 0.042 0.000 1.057 235 D HN -0.075 nan 8.370 nan 0.000 0.491 236 P HA -0.082 nan 4.420 nan 0.000 0.223 236 P C 1.083 178.080 177.300 -0.506 0.000 1.144 236 P CA 0.631 63.100 63.100 -1.051 0.000 0.783 236 P CB 0.267 31.526 31.700 -0.735 0.000 0.771 237 G N -0.508 108.147 108.800 -0.242 0.000 2.880 237 G HA2 0.237 4.197 3.960 0.000 0.000 0.209 237 G HA3 0.237 4.197 3.960 0.000 0.000 0.209 237 G C 0.651 175.521 174.900 -0.050 0.000 1.157 237 G CA 0.235 45.257 45.100 -0.130 0.000 0.779 237 G HN 0.448 nan 8.290 nan 0.000 0.539 238 A N 0.372 123.194 122.820 0.004 0.000 2.366 238 A HA 0.507 4.827 4.320 0.000 0.000 0.272 238 A C 1.336 179.019 177.584 0.166 0.000 1.135 238 A CA -0.572 51.523 52.037 0.096 0.000 0.804 238 A CB 0.735 19.823 19.000 0.146 0.000 1.064 238 A HN 0.311 nan 8.150 nan 0.000 0.499 239 L N 2.690 124.008 121.223 0.158 0.000 2.129 239 L HA -0.169 4.171 4.340 0.000 0.000 0.212 239 L C 1.771 178.770 176.870 0.216 0.000 1.087 239 L CA 2.027 56.995 54.840 0.213 0.000 0.757 239 L CB -0.354 41.833 42.059 0.213 0.000 0.896 239 L HN 0.708 nan 8.230 nan 0.000 0.434 240 M N -1.403 118.275 119.600 0.131 0.000 2.618 240 M HA 0.042 4.522 4.480 0.000 0.000 0.240 240 M C 0.383 176.865 176.300 0.304 0.000 1.123 240 M CA -0.246 55.019 55.300 -0.059 0.000 1.060 240 M CB -1.201 31.394 32.600 -0.007 0.000 1.535 240 M HN 0.128 nan 8.290 nan 0.000 0.507 241 F N 3.357 123.419 119.950 0.187 0.000 2.623 241 F HA 0.053 4.580 4.527 -0.000 0.000 0.383 241 F C -1.409 174.501 175.800 0.182 0.000 1.077 241 F CA -1.397 56.685 58.000 0.137 0.000 1.268 241 F CB 0.474 39.524 39.000 0.083 0.000 1.053 241 F HN -0.001 nan 8.300 nan 0.000 0.571 242 P HA -0.062 nan 4.420 nan 0.000 0.228 242 P C -0.271 176.844 177.300 -0.308 0.000 1.151 242 P CA 1.394 64.146 63.100 -0.580 0.000 0.770 242 P CB 0.046 31.221 31.700 -0.874 0.000 0.786 243 I N -1.439 119.012 120.570 -0.199 0.000 2.378 243 I HA 0.193 4.363 4.170 0.000 0.000 0.291 243 I C 0.121 176.357 176.117 0.198 0.000 0.992 243 I CA -1.428 59.894 61.300 0.036 0.000 1.154 243 I CB 0.988 39.044 38.000 0.093 0.000 1.315 243 I HN -0.166 nan 8.210 nan 0.000 0.448 244 Y N 6.848 127.176 120.300 0.046 0.000 2.610 244 Y HA 0.175 4.725 4.550 0.000 0.000 0.332 244 Y C 0.060 176.042 175.900 0.138 0.000 1.201 244 Y CA 0.576 58.729 58.100 0.089 0.000 1.465 244 Y CB 0.533 39.048 38.460 0.092 0.000 1.283 244 Y HN 0.613 nan 8.280 nan 0.000 0.563 253 M N 7.632 126.802 119.600 -0.717 0.000 2.134 253 M HA 0.381 4.861 4.480 0.000 0.000 0.310 253 M C -1.191 174.666 176.300 -0.739 0.000 0.966 253 M CA -1.083 53.925 55.300 -0.486 0.000 0.922 253 M CB 1.725 34.155 32.600 -0.283 0.000 1.537 253 M HN 0.605 nan 8.290 nan 0.000 0.424 254 L N 6.463 127.443 121.223 -0.406 0.000 2.534 254 L HA 0.250 4.590 4.340 0.000 0.000 0.271 254 L C -2.169 174.577 176.870 -0.207 0.000 1.178 254 L CA -0.531 54.141 54.840 -0.280 0.000 0.907 254 L CB -0.101 41.865 42.059 -0.156 0.000 1.164 254 L HN 0.408 nan 8.230 nan 0.000 0.482 255 P HA 0.091 nan 4.420 nan 0.000 0.271 255 P C 0.030 177.311 177.300 -0.031 0.000 1.216 255 P CA -0.198 62.841 63.100 -0.102 0.000 0.776 255 P CB 0.618 32.272 31.700 -0.077 0.000 0.881 256 D N 1.200 121.589 120.400 -0.019 0.000 2.190 256 D HA -0.258 4.382 4.640 0.000 0.000 0.200 256 D C 1.425 177.752 176.300 0.044 0.000 0.992 256 D CA 1.366 55.375 54.000 0.014 0.000 0.854 256 D CB -0.232 40.573 40.800 0.008 0.000 0.936 256 D HN 0.423 nan 8.370 nan 0.000 0.462 257 D N 0.094 120.519 120.400 0.042 0.000 2.116 257 D HA -0.193 4.448 4.640 0.000 0.000 0.193 257 D C 1.217 177.585 176.300 0.113 0.000 0.998 257 D CA 1.316 55.358 54.000 0.069 0.000 0.836 257 D CB -0.152 40.686 40.800 0.064 0.000 0.951 257 D HN 0.375 nan 8.370 nan 0.000 0.449 258 D N 0.162 120.644 120.400 0.137 0.000 2.123 258 D HA -0.090 4.550 4.640 0.000 0.000 0.200 258 D C 2.374 178.842 176.300 0.280 0.000 0.976 258 D CA 0.402 54.549 54.000 0.246 0.000 0.831 258 D CB -0.104 40.858 40.800 0.270 0.000 0.974 258 D HN 0.170 nan 8.370 nan 0.000 0.469 259 V N 1.567 121.587 119.914 0.177 0.000 2.380 259 V HA -0.286 3.834 4.120 0.000 0.000 0.251 259 V C 2.491 178.688 176.094 0.172 0.000 1.063 259 V CA 1.760 64.163 62.300 0.172 0.000 1.055 259 V CB -0.505 31.375 31.823 0.094 0.000 0.657 259 V HN 0.199 nan 8.190 nan 0.000 0.455 260 Q N -0.471 119.410 119.800 0.135 0.000 2.123 260 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 260 Q C 2.404 178.479 176.000 0.125 0.000 0.966 260 Q CA 1.428 57.298 55.803 0.112 0.000 0.845 260 Q CB -0.468 28.319 28.738 0.082 0.000 0.907 260 Q HN 0.714 nan 8.270 nan 0.000 0.439 261 G N 1.024 109.914 108.800 0.149 0.000 2.402 261 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 261 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 261 G C 1.397 176.388 174.900 0.152 0.000 1.162 261 G CA 0.589 45.771 45.100 0.136 0.000 0.777 261 G HN 0.284 nan 8.290 nan 0.000 0.539 262 I N 0.088 120.803 120.570 0.243 0.000 2.333 262 I HA -0.019 4.151 4.170 0.000 0.000 0.246 262 I C 2.771 179.064 176.117 0.293 0.000 1.106 262 I CA 1.178 62.656 61.300 0.297 0.000 1.411 262 I CB -0.136 38.139 38.000 0.459 0.000 1.082 262 I HN 0.181 nan 8.210 nan 0.000 0.420 263 Q N -0.096 119.848 119.800 0.241 0.000 2.170 263 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 263 Q C 2.330 178.402 176.000 0.121 0.000 0.976 263 Q CA 1.811 57.728 55.803 0.190 0.000 0.858 263 Q CB -0.319 28.510 28.738 0.153 0.000 0.907 263 Q HN 0.701 nan 8.270 nan 0.000 0.433 264 S N 0.097 115.851 115.700 0.089 0.000 2.440 264 S HA -0.127 4.343 4.470 0.000 0.000 0.238 264 S C 1.756 176.345 174.600 -0.019 0.000 1.010 264 S CA 0.855 59.078 58.200 0.037 0.000 0.972 264 S CB -0.177 63.043 63.200 0.032 0.000 0.774 264 S HN 0.277 nan 8.310 nan 0.000 0.501 265 L N -1.699 119.492 121.223 -0.053 0.000 2.265 265 L HA 0.259 4.599 4.340 0.000 0.000 0.195 265 L C 2.120 178.777 176.870 -0.355 0.000 1.083 265 L CA 0.788 55.460 54.840 -0.281 0.000 0.798 265 L CB -0.362 41.411 42.059 -0.477 0.000 0.989 265 L HN 0.231 nan 8.230 nan 0.000 0.472 266 Y N -0.145 120.201 120.300 0.076 0.000 2.481 266 Y HA 0.431 4.981 4.550 0.000 0.000 0.258 266 Y C 1.340 177.284 175.900 0.072 0.000 1.103 266 Y CA 0.257 58.405 58.100 0.080 0.000 1.287 266 Y CB 0.126 38.649 38.460 0.105 0.000 1.108 266 Y HN 0.204 nan 8.280 nan 0.000 0.529 267 G N 0.466 109.382 108.800 0.194 0.000 2.757 267 G HA2 -0.156 3.805 3.960 0.000 0.000 0.638 267 G HA3 -0.156 3.805 3.960 0.000 0.000 0.638 267 G C -2.974 172.021 174.900 0.158 0.000 1.344 267 G CA -1.111 44.074 45.100 0.141 0.000 0.855 267 G HN -0.006 nan 8.290 nan 0.000 0.537 268 P HA 0.528 nan 4.420 nan 0.000 0.289 268 P C 0.857 178.220 177.300 0.104 0.000 1.299 268 P CA 0.464 63.630 63.100 0.111 0.000 0.766 268 P CB 0.336 32.086 31.700 0.083 0.000 1.226 269 G N 0.000 108.855 108.800 0.091 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.147 45.100 0.078 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925