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 3kek_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYG 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 0.000 175.852 175.900 -0.079 0.000 1.272 104 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 104 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 105 N N -0.266 118.364 118.700 -0.117 0.000 2.321 105 N HA 0.835 5.577 4.740 0.002 0.000 0.290 105 N C -1.489 173.877 175.510 -0.241 0.000 1.212 105 N CA -0.775 52.184 53.050 -0.151 0.000 0.767 105 N CB 2.841 41.239 38.487 -0.148 0.000 1.494 105 N HN 0.717 nan 8.380 nan 0.000 0.479 106 V N 1.143 120.907 119.914 -0.250 0.000 3.007 106 V HA 0.487 4.608 4.120 0.002 0.000 0.311 106 V C -1.120 174.799 176.094 -0.292 0.000 1.120 106 V CA -0.770 61.347 62.300 -0.305 0.000 0.980 106 V CB 1.650 33.393 31.823 -0.134 0.000 1.033 106 V HN 0.514 nan 8.190 nan 0.000 0.429 107 F N 3.739 123.675 119.950 -0.022 0.000 2.418 107 F HA 0.460 4.988 4.527 0.002 0.000 0.341 107 F C -1.434 174.346 175.800 -0.033 0.000 1.120 107 F CA -1.587 56.395 58.000 -0.029 0.000 1.232 107 F CB 0.367 39.347 39.000 -0.032 0.000 1.175 107 F HN 0.311 nan 8.300 nan 0.000 0.569 108 P HA 0.270 nan 4.420 nan 0.000 0.279 108 P C 0.281 177.607 177.300 0.044 0.000 1.239 108 P CA -0.314 62.823 63.100 0.061 0.000 0.789 108 P CB 1.003 32.717 31.700 0.024 0.000 0.933 109 R N 2.154 122.665 120.500 0.017 0.000 2.066 109 R HA 0.012 4.353 4.340 0.002 0.000 0.232 109 R C 1.299 177.578 176.300 -0.034 0.000 1.131 109 R CA 1.482 57.581 56.100 -0.002 0.000 0.955 109 R CB -1.647 28.651 30.300 -0.004 0.000 0.851 109 R HN 0.628 nan 8.270 nan 0.000 0.432 110 T N 1.555 116.081 114.554 -0.046 0.000 2.780 110 T HA 0.508 4.859 4.350 0.002 0.000 0.294 110 T C 0.011 174.651 174.700 -0.101 0.000 0.949 110 T CA -0.346 61.710 62.100 -0.073 0.000 1.074 110 T CB 0.875 69.695 68.868 -0.080 0.000 0.910 110 T HN 0.289 nan 8.240 nan 0.000 0.501 111 L N 5.854 127.006 121.223 -0.118 0.000 2.385 111 L HA 0.394 4.735 4.340 0.002 0.000 0.281 111 L C 0.630 177.384 176.870 -0.193 0.000 1.106 111 L CA 0.058 54.801 54.840 -0.162 0.000 0.856 111 L CB -0.216 41.746 42.059 -0.161 0.000 1.186 111 L HN 0.639 nan 8.230 nan 0.000 0.453 112 K N 2.229 122.497 120.400 -0.220 0.000 2.575 112 K HA 0.342 4.663 4.320 0.002 0.000 0.279 112 K C -1.759 174.762 176.600 -0.132 0.000 0.969 112 K CA -1.016 55.161 56.287 -0.183 0.000 0.868 112 K CB 0.930 33.258 32.500 -0.286 0.000 1.457 112 K HN 0.129 nan 8.250 nan 0.000 0.426 113 W N 1.697 123.130 121.300 0.221 0.000 2.216 113 W HA 0.117 4.778 4.660 0.002 0.000 0.326 113 W C 1.294 177.912 176.519 0.165 0.000 1.319 113 W CA 0.007 57.456 57.345 0.172 0.000 1.213 113 W CB 1.276 30.823 29.460 0.145 0.000 1.171 113 W HN 0.806 nan 8.180 nan 0.000 0.557 114 S N 1.023 116.910 115.700 0.312 0.000 2.548 114 S HA 0.048 4.519 4.470 0.002 0.000 0.215 114 S C 0.282 174.984 174.600 0.171 0.000 0.976 114 S CA -0.311 58.005 58.200 0.193 0.000 0.908 114 S CB -0.266 63.005 63.200 0.119 0.000 0.781 114 S HN 0.503 nan 8.310 nan 0.000 0.519 115 K N 0.098 120.614 120.400 0.193 0.000 2.203 115 K HA 0.508 4.829 4.320 0.002 0.000 0.251 115 K C 0.213 176.822 176.600 0.015 0.000 0.944 115 K CA -0.986 55.349 56.287 0.080 0.000 0.829 115 K CB 1.057 33.581 32.500 0.041 0.000 1.125 115 K HN -0.150 nan 8.250 nan 0.000 0.430 116 M N 0.698 120.266 119.600 -0.053 0.000 2.501 116 M HA 0.078 4.559 4.480 0.002 0.000 0.261 116 M C -0.292 175.842 176.300 -0.277 0.000 1.129 116 M CA 0.454 55.670 55.300 -0.139 0.000 1.126 116 M CB -0.676 31.873 32.600 -0.084 0.000 1.359 116 M HN 0.560 nan 8.290 nan 0.000 0.471 117 N N 2.092 120.651 118.700 -0.235 0.000 2.500 117 N HA 0.417 5.158 4.740 0.002 0.000 0.236 117 N C -0.841 174.467 175.510 -0.335 0.000 1.022 117 N CA 0.064 52.946 53.050 -0.280 0.000 0.935 117 N CB 1.252 39.634 38.487 -0.175 0.000 1.147 117 N HN 0.221 nan 8.380 nan 0.000 0.512 118 L N 0.955 121.878 121.223 -0.499 0.000 2.344 118 L HA 0.532 4.873 4.340 0.002 0.000 0.272 118 L C 0.965 177.627 176.870 -0.348 0.000 1.035 118 L CA -0.790 53.740 54.840 -0.517 0.000 0.807 118 L CB 1.606 43.226 42.059 -0.732 0.000 1.237 118 L HN 0.368 nan 8.230 nan 0.000 0.442 119 T N -1.468 112.913 114.554 -0.288 0.000 2.918 119 T HA 0.678 5.029 4.350 0.002 0.000 0.286 119 T C -0.793 173.829 174.700 -0.131 0.000 1.026 119 T CA -0.628 61.352 62.100 -0.201 0.000 1.031 119 T CB 1.632 70.392 68.868 -0.181 0.000 1.046 119 T HN 0.519 nan 8.240 nan 0.000 0.479 120 Y N -0.575 119.567 120.300 -0.263 0.000 2.581 120 Y HA 0.829 5.380 4.550 0.002 0.000 0.345 120 Y C -0.683 175.132 175.900 -0.142 0.000 1.036 120 Y CA -1.559 56.410 58.100 -0.219 0.000 1.042 120 Y CB 1.840 40.121 38.460 -0.300 0.000 1.289 120 Y HN 0.948 nan 8.280 nan 0.000 0.471 121 R N 2.869 123.363 120.500 -0.010 0.000 2.533 121 R HA 0.574 4.916 4.340 0.002 0.000 0.288 121 R C -2.028 174.273 176.300 0.002 0.000 1.039 121 R CA -0.751 55.299 56.100 -0.083 0.000 0.909 121 R CB 1.498 31.763 30.300 -0.059 0.000 1.195 121 R HN 0.948 nan 8.270 nan 0.000 0.438 122 I N 5.558 126.109 120.570 -0.032 0.000 2.294 122 I HA 0.080 4.251 4.170 0.002 0.000 0.295 122 I C 1.165 177.242 176.117 -0.067 0.000 1.098 122 I CA -0.322 60.931 61.300 -0.078 0.000 1.277 122 I CB 1.575 39.482 38.000 -0.155 0.000 1.434 122 I HN 0.513 nan 8.210 nan 0.000 0.498 123 V N 5.590 125.499 119.914 -0.009 0.000 2.488 123 V HA -0.103 4.018 4.120 0.002 0.000 0.246 123 V C 0.535 176.680 176.094 0.085 0.000 1.046 123 V CA 1.351 63.683 62.300 0.052 0.000 1.053 123 V CB -1.002 30.869 31.823 0.080 0.000 0.679 123 V HN 1.000 nan 8.190 nan 0.000 0.458 124 N N -2.263 116.478 118.700 0.068 0.000 3.039 124 N HA 0.367 5.108 4.740 0.002 0.000 0.257 124 N C -1.583 173.960 175.510 0.054 0.000 1.497 124 N CA -0.878 52.264 53.050 0.154 0.000 0.861 124 N CB 1.147 39.754 38.487 0.200 0.000 1.479 124 N HN -0.012 nan 8.380 nan 0.000 0.547 125 Y N -1.214 119.122 120.300 0.060 0.000 2.477 125 Y HA 0.536 5.087 4.550 0.002 0.000 0.347 125 Y C 0.499 176.124 175.900 -0.458 0.000 0.981 125 Y CA -0.823 57.171 58.100 -0.177 0.000 1.033 125 Y CB 2.383 40.733 38.460 -0.184 0.000 1.245 125 Y HN 0.660 nan 8.280 nan 0.000 0.455 126 T N 3.763 117.728 114.554 -0.981 0.000 2.926 126 T HA 0.126 4.477 4.350 0.002 0.000 0.307 126 T C -1.651 172.927 174.700 -0.204 0.000 1.059 126 T CA -1.390 60.283 62.100 -0.710 0.000 1.122 126 T CB 0.667 68.995 68.868 -0.901 0.000 0.972 126 T HN 0.453 nan 8.240 nan 0.000 0.545 127 P HA 0.037 nan 4.420 nan 0.000 0.223 127 P C 0.713 178.011 177.300 -0.004 0.000 1.151 127 P CA 0.638 63.731 63.100 -0.013 0.000 0.787 127 P CB 0.158 31.860 31.700 0.004 0.000 0.788 128 D N -1.278 119.126 120.400 0.005 0.000 2.312 128 D HA 0.035 4.676 4.640 0.002 0.000 0.211 128 D C 0.899 177.217 176.300 0.030 0.000 0.964 128 D CA 1.042 55.064 54.000 0.037 0.000 0.877 128 D CB -0.052 40.810 40.800 0.104 0.000 0.924 128 D HN 0.255 nan 8.370 nan 0.000 0.515 129 M N -0.779 118.829 119.600 0.012 0.000 2.550 129 M HA 0.201 4.682 4.480 0.002 0.000 0.292 129 M C -0.069 176.249 176.300 0.030 0.000 1.221 129 M CA -0.781 54.528 55.300 0.014 0.000 0.873 129 M CB 2.631 35.232 32.600 0.001 0.000 1.727 129 M HN -0.251 nan 8.290 nan 0.000 0.459 130 T N -2.726 111.844 114.554 0.026 0.000 2.856 130 T HA 0.119 4.470 4.350 0.002 0.000 0.306 130 T C 0.911 175.689 174.700 0.130 0.000 1.062 130 T CA 0.008 62.127 62.100 0.031 0.000 1.083 130 T CB 0.481 69.345 68.868 -0.007 0.000 0.984 130 T HN 0.632 nan 8.240 nan 0.000 0.542 131 H N 0.904 119.914 119.070 -0.100 0.000 2.321 131 H HA -0.081 4.476 4.556 0.002 0.000 0.295 131 H C 2.641 178.007 175.328 0.065 0.000 1.102 131 H CA 2.068 58.026 56.048 -0.150 0.000 1.266 131 H CB -0.840 28.697 29.762 -0.375 0.000 1.363 131 H HN 0.742 nan 8.280 nan 0.000 0.492 132 S N -0.032 115.762 115.700 0.157 0.000 2.356 132 S HA -0.165 4.306 4.470 0.002 0.000 0.223 132 S C 1.992 176.644 174.600 0.087 0.000 1.032 132 S CA 1.522 59.790 58.200 0.114 0.000 1.005 132 S CB -0.043 63.195 63.200 0.064 0.000 0.867 132 S HN 0.542 nan 8.310 nan 0.000 0.449 133 E N -0.022 120.212 120.200 0.056 0.000 2.110 133 E HA -0.086 4.265 4.350 0.002 0.000 0.193 133 E C 2.134 178.714 176.600 -0.034 0.000 0.988 133 E CA 1.338 57.746 56.400 0.014 0.000 0.804 133 E CB -0.158 29.546 29.700 0.006 0.000 0.745 133 E HN 0.367 nan 8.360 nan 0.000 0.458 134 V N 1.351 121.256 119.914 -0.016 0.000 2.307 134 V HA -0.256 3.865 4.120 0.002 0.000 0.245 134 V C 1.976 177.955 176.094 -0.192 0.000 1.045 134 V CA 1.934 64.123 62.300 -0.184 0.000 1.024 134 V CB -0.443 31.378 31.823 -0.004 0.000 0.651 134 V HN 0.220 nan 8.190 nan 0.000 0.449 135 E N 0.054 120.322 120.200 0.113 0.000 2.058 135 E HA -0.279 4.072 4.350 0.002 0.000 0.194 135 E C 2.289 178.988 176.600 0.164 0.000 0.997 135 E CA 1.590 58.124 56.400 0.225 0.000 0.801 135 E CB -0.216 29.641 29.700 0.262 0.000 0.746 135 E HN 0.513 nan 8.360 nan 0.000 0.450 136 K N 0.660 121.110 120.400 0.082 0.000 2.057 136 K HA -0.165 4.156 4.320 0.002 0.000 0.207 136 K C 2.144 178.757 176.600 0.022 0.000 1.049 136 K CA 1.212 57.533 56.287 0.057 0.000 0.931 136 K CB -0.121 32.392 32.500 0.022 0.000 0.714 136 K HN 0.112 nan 8.250 nan 0.000 0.440 137 A N 0.779 123.557 122.820 -0.071 0.000 1.883 137 A HA -0.146 4.175 4.320 0.002 0.000 0.217 137 A C 1.903 179.502 177.584 0.025 0.000 1.186 137 A CA 1.444 53.431 52.037 -0.083 0.000 0.624 137 A CB -0.790 18.048 19.000 -0.271 0.000 0.822 137 A HN 0.343 nan 8.150 nan 0.000 0.444 138 F N 0.059 120.040 119.950 0.051 0.000 2.146 138 F HA -0.055 4.473 4.527 0.002 0.000 0.298 138 F C 2.203 178.069 175.800 0.109 0.000 1.096 138 F CA 1.334 59.364 58.000 0.050 0.000 1.275 138 F CB -0.680 38.377 39.000 0.094 0.000 1.008 138 F HN 0.225 nan 8.300 nan 0.000 0.480 139 K N 0.715 121.334 120.400 0.366 0.000 2.057 139 K HA -0.198 4.123 4.320 0.002 0.000 0.207 139 K C 2.054 178.796 176.600 0.237 0.000 1.049 139 K CA 1.512 57.999 56.287 0.333 0.000 0.931 139 K CB -0.060 32.609 32.500 0.282 0.000 0.714 139 K HN 0.124 nan 8.250 nan 0.000 0.440 140 K N -0.037 120.461 120.400 0.162 0.000 2.032 140 K HA -0.146 4.175 4.320 0.002 0.000 0.209 140 K C 2.130 178.877 176.600 0.245 0.000 1.048 140 K CA 1.431 57.773 56.287 0.092 0.000 0.927 140 K CB -0.190 32.207 32.500 -0.171 0.000 0.712 140 K HN 0.215 nan 8.250 nan 0.000 0.441 141 A N 0.625 123.632 122.820 0.311 0.000 1.933 141 A HA -0.140 4.181 4.320 0.002 0.000 0.218 141 A C 1.891 179.494 177.584 0.032 0.000 1.175 141 A CA 1.293 53.383 52.037 0.089 0.000 0.628 141 A CB -0.606 18.331 19.000 -0.106 0.000 0.814 141 A HN 0.183 nan 8.150 nan 0.000 0.444 142 F N -0.069 119.938 119.950 0.096 0.000 2.206 142 F HA -0.008 4.520 4.527 0.002 0.000 0.298 142 F C 2.184 177.974 175.800 -0.016 0.000 1.090 142 F CA 1.471 59.332 58.000 -0.231 0.000 1.323 142 F CB -0.268 38.359 39.000 -0.621 0.000 1.028 142 F HN 0.169 nan 8.300 nan 0.000 0.492 143 K N 0.375 120.916 120.400 0.236 0.000 2.147 143 K HA -0.128 4.193 4.320 0.002 0.000 0.205 143 K C 2.032 178.711 176.600 0.132 0.000 1.049 143 K CA 0.963 57.370 56.287 0.201 0.000 0.936 143 K CB -0.189 32.400 32.500 0.148 0.000 0.722 143 K HN 0.069 nan 8.250 nan 0.000 0.446 144 V N 0.135 120.062 119.914 0.020 0.000 2.278 144 V HA -0.288 3.833 4.120 0.002 0.000 0.251 144 V C 1.715 177.689 176.094 -0.200 0.000 1.062 144 V CA 2.218 64.412 62.300 -0.178 0.000 1.038 144 V CB -0.535 30.973 31.823 -0.525 0.000 0.646 144 V HN 0.484 nan 8.190 nan 0.000 0.447 145 W N 0.073 121.484 121.300 0.184 0.000 2.523 145 W HA -0.045 4.616 4.660 0.002 0.000 0.278 145 W C 2.839 179.523 176.519 0.274 0.000 1.236 145 W CA 0.859 58.337 57.345 0.222 0.000 1.306 145 W CB -0.519 29.075 29.460 0.223 0.000 1.101 145 W HN 0.302 nan 8.180 nan 0.000 0.577 146 S N -0.382 115.635 115.700 0.530 0.000 2.423 146 S HA -0.167 4.304 4.470 0.002 0.000 0.231 146 S C 1.250 175.983 174.600 0.223 0.000 1.014 146 S CA 1.414 59.840 58.200 0.377 0.000 0.965 146 S CB -0.488 62.947 63.200 0.391 0.000 0.785 146 S HN 0.089 nan 8.310 nan 0.000 0.495 147 D N 1.542 122.057 120.400 0.192 0.000 2.310 147 D HA -0.006 4.635 4.640 0.002 0.000 0.212 147 D C 1.673 178.050 176.300 0.129 0.000 0.965 147 D CA 1.201 55.279 54.000 0.130 0.000 0.879 147 D CB 0.156 41.016 40.800 0.099 0.000 0.921 147 D HN 0.603 nan 8.370 nan 0.000 0.510 148 V N -2.826 117.194 119.914 0.175 0.000 3.346 148 V HA 0.340 4.461 4.120 0.002 0.000 0.309 148 V C 0.385 176.610 176.094 0.217 0.000 1.457 148 V CA 0.179 62.589 62.300 0.183 0.000 1.069 148 V CB 0.142 32.080 31.823 0.191 0.000 0.944 148 V HN 0.057 nan 8.190 nan 0.000 0.449 149 T N -3.651 111.025 114.554 0.204 0.000 2.816 149 T HA 0.626 4.977 4.350 0.002 0.000 0.299 149 T C -2.842 171.917 174.700 0.099 0.000 1.230 149 T CA -1.092 61.108 62.100 0.168 0.000 1.007 149 T CB 1.580 70.531 68.868 0.137 0.000 1.289 149 T HN -0.012 nan 8.240 nan 0.000 0.508 150 P HA 0.292 nan 4.420 nan 0.000 0.249 150 P C -0.008 177.253 177.300 -0.066 0.000 1.241 150 P CA -0.065 63.046 63.100 0.019 0.000 0.781 150 P CB -0.174 31.550 31.700 0.039 0.000 1.088 151 L N 0.271 121.415 121.223 -0.132 0.000 2.417 151 L HA 0.194 4.535 4.340 0.002 0.000 0.268 151 L C 0.724 177.353 176.870 -0.402 0.000 1.158 151 L CA 0.049 54.673 54.840 -0.360 0.000 0.819 151 L CB 0.209 41.958 42.059 -0.516 0.000 1.112 151 L HN -0.028 nan 8.230 nan 0.000 0.458 152 N N 1.887 120.222 118.700 -0.608 0.000 2.240 152 N HA 0.567 5.308 4.740 0.002 0.000 0.302 152 N C -1.345 173.671 175.510 -0.824 0.000 1.106 152 N CA -0.419 52.345 53.050 -0.476 0.000 0.778 152 N CB 2.311 40.660 38.487 -0.229 0.000 1.431 152 N HN 0.225 nan 8.380 nan 0.000 0.479 153 F N 0.007 119.861 119.950 -0.160 0.000 2.529 153 F HA 0.403 4.931 4.527 0.002 0.000 0.320 153 F C 0.310 176.040 175.800 -0.116 0.000 1.118 153 F CA -0.512 57.324 58.000 -0.274 0.000 0.915 153 F CB 2.142 40.774 39.000 -0.613 0.000 1.161 153 F HN 0.066 nan 8.300 nan 0.000 0.445 154 T N 2.905 117.453 114.554 -0.012 0.000 2.812 154 T HA 0.366 4.717 4.350 0.002 0.000 0.282 154 T C -0.471 174.010 174.700 -0.364 0.000 0.990 154 T CA -0.759 61.281 62.100 -0.100 0.000 0.960 154 T CB 1.541 70.339 68.868 -0.116 0.000 0.948 154 T HN 0.502 nan 8.240 nan 0.000 0.438 155 R N 3.412 123.586 120.500 -0.543 0.000 2.340 155 R HA 0.495 4.836 4.340 0.002 0.000 0.300 155 R C -0.817 175.211 176.300 -0.453 0.000 1.069 155 R CA -0.362 55.174 56.100 -0.940 0.000 0.984 155 R CB 0.305 30.144 30.300 -0.768 0.000 1.003 155 R HN 0.561 nan 8.270 nan 0.000 0.459 156 L N 3.754 124.719 121.223 -0.429 0.000 2.331 156 L HA 0.335 4.676 4.340 0.002 0.000 0.275 156 L C 0.958 177.690 176.870 -0.231 0.000 1.022 156 L CA -0.861 53.865 54.840 -0.189 0.000 0.812 156 L CB 1.956 43.937 42.059 -0.129 0.000 1.257 156 L HN 0.720 nan 8.230 nan 0.000 0.435 157 H N -0.165 118.869 119.070 -0.061 0.000 2.586 157 H HA 0.242 4.799 4.556 0.002 0.000 0.273 157 H C -0.738 174.592 175.328 0.004 0.000 0.997 157 H CA 0.113 56.153 56.048 -0.012 0.000 1.177 157 H CB 1.066 30.829 29.762 0.002 0.000 1.471 157 H HN 0.586 nan 8.280 nan 0.000 0.538 158 D N -1.623 118.821 120.400 0.074 0.000 2.725 158 D HA 0.382 5.023 4.640 0.002 0.000 0.292 158 D C 0.128 176.440 176.300 0.019 0.000 1.288 158 D CA 0.793 54.823 54.000 0.050 0.000 0.784 158 D CB 1.359 42.194 40.800 0.057 0.000 1.308 158 D HN 0.334 nan 8.370 nan 0.000 0.429 159 G N -0.106 108.705 108.800 0.018 0.000 2.693 159 G HA2 -0.113 3.848 3.960 0.002 0.000 0.226 159 G HA3 -0.113 3.848 3.960 0.002 0.000 0.226 159 G C -0.784 174.115 174.900 -0.000 0.000 1.354 159 G CA -0.230 44.874 45.100 0.007 0.000 0.873 159 G HN 0.539 nan 8.290 nan 0.000 0.562 160 I N 1.761 122.327 120.570 -0.007 0.000 2.304 160 I HA 0.599 4.770 4.170 0.002 0.000 0.291 160 I C 1.121 177.226 176.117 -0.021 0.000 1.018 160 I CA -0.012 61.283 61.300 -0.009 0.000 1.260 160 I CB 0.231 38.224 38.000 -0.012 0.000 1.390 160 I HN 1.054 nan 8.210 nan 0.000 0.475 161 A N 5.500 128.307 122.820 -0.020 0.000 2.281 161 A HA 0.441 4.762 4.320 0.002 0.000 0.329 161 A C 0.914 178.482 177.584 -0.028 0.000 1.122 161 A CA -0.530 51.479 52.037 -0.046 0.000 0.850 161 A CB 0.751 19.713 19.000 -0.062 0.000 1.207 161 A HN 0.702 nan 8.150 nan 0.000 0.495 162 D N 0.002 120.346 120.400 -0.092 0.000 2.117 162 D HA -0.075 4.566 4.640 0.002 0.000 0.197 162 D C 0.242 176.550 176.300 0.013 0.000 0.987 162 D CA 1.744 55.675 54.000 -0.115 0.000 0.829 162 D CB -0.029 40.461 40.800 -0.517 0.000 0.961 162 D HN 0.490 nan 8.370 nan 0.000 0.460 163 I N 1.771 122.334 120.570 -0.012 0.000 2.390 163 I HA 0.125 4.296 4.170 0.002 0.000 0.283 163 I C -0.213 175.966 176.117 0.103 0.000 1.016 163 I CA -0.389 60.961 61.300 0.083 0.000 1.151 163 I CB 1.285 39.304 38.000 0.030 0.000 1.293 163 I HN -0.296 nan 8.210 nan 0.000 0.458 164 M N 7.285 126.969 119.600 0.139 0.000 2.084 164 M HA 0.455 4.936 4.480 0.002 0.000 0.351 164 M C -0.373 176.027 176.300 0.167 0.000 1.240 164 M CA -0.230 55.153 55.300 0.138 0.000 1.083 164 M CB 0.988 33.684 32.600 0.159 0.000 1.593 164 M HN 0.401 nan 8.290 nan 0.000 0.463 165 I N 3.102 123.728 120.570 0.093 0.000 2.359 165 I HA 0.392 4.563 4.170 0.002 0.000 0.294 165 I C 0.236 176.372 176.117 0.031 0.000 0.987 165 I CA -0.192 61.129 61.300 0.034 0.000 1.225 165 I CB 1.475 39.335 38.000 -0.234 0.000 1.366 165 I HN 0.734 nan 8.210 nan 0.000 0.466 166 S N 5.021 120.760 115.700 0.066 0.000 2.556 166 S HA 0.680 5.151 4.470 0.002 0.000 0.271 166 S C -1.036 173.522 174.600 -0.069 0.000 1.135 166 S CA -0.846 57.383 58.200 0.050 0.000 0.858 166 S CB 1.513 64.766 63.200 0.089 0.000 1.114 166 S HN 0.268 nan 8.310 nan 0.000 0.468 167 F N 0.693 120.697 119.950 0.090 0.000 2.443 167 F HA 0.831 5.359 4.527 0.002 0.000 0.335 167 F C 1.043 176.884 175.800 0.068 0.000 1.104 167 F CA 0.190 58.244 58.000 0.090 0.000 1.013 167 F CB 2.235 41.270 39.000 0.058 0.000 1.136 167 F HN 1.104 nan 8.300 nan 0.000 0.470 168 G N 2.136 111.066 108.800 0.217 0.000 2.682 168 G HA2 0.702 4.663 3.960 0.002 0.000 0.290 168 G HA3 0.702 4.663 3.960 0.002 0.000 0.290 168 G C -1.794 173.238 174.900 0.219 0.000 1.425 168 G CA -0.872 44.332 45.100 0.173 0.000 0.807 168 G HN 0.761 nan 8.290 nan 0.000 0.482 169 I N -2.907 117.819 120.570 0.259 0.000 2.785 169 I HA 0.706 4.877 4.170 0.002 0.000 0.302 169 I C 0.416 176.746 176.117 0.354 0.000 1.069 169 I CA -1.081 60.396 61.300 0.295 0.000 1.045 169 I CB 2.331 40.441 38.000 0.183 0.000 1.236 169 I HN 0.581 nan 8.210 nan 0.000 0.429 170 K N 1.629 122.252 120.400 0.372 0.000 1.824 170 K HA -0.215 4.106 4.320 0.002 0.000 0.120 170 K C -0.171 176.615 176.600 0.309 0.000 1.268 170 K CA 1.413 57.872 56.287 0.287 0.000 0.420 170 K CB -1.321 31.284 32.500 0.175 0.000 0.586 170 K HN 0.829 nan 8.250 nan 0.000 0.907 171 E N 3.063 123.363 120.200 0.167 0.000 2.324 171 E HA 0.024 4.375 4.350 0.002 0.000 0.271 171 E C 0.927 177.598 176.600 0.119 0.000 1.028 171 E CA 0.338 56.773 56.400 0.058 0.000 0.890 171 E CB 0.078 29.777 29.700 -0.001 0.000 1.004 171 E HN 0.635 nan 8.360 nan 0.000 0.431 172 H N 1.113 120.180 119.070 -0.005 0.000 3.007 172 H HA 0.301 4.858 4.556 0.002 0.000 0.251 172 H C 0.669 175.968 175.328 -0.049 0.000 1.188 172 H CA 0.052 56.098 56.048 -0.003 0.000 1.017 172 H CB 0.512 30.293 29.762 0.030 0.000 1.805 172 H HN 0.661 nan 8.280 nan 0.000 0.659 173 G N 1.507 110.142 108.800 -0.276 0.000 2.151 173 G HA2 -0.173 3.788 3.960 0.002 0.000 0.156 173 G HA3 -0.173 3.788 3.960 0.002 0.000 0.156 173 G C -0.784 173.920 174.900 -0.325 0.000 1.017 173 G CA 0.032 44.999 45.100 -0.221 0.000 0.686 173 G HN 0.786 nan 8.290 nan 0.000 0.503 174 D N -2.002 118.124 120.400 -0.457 0.000 2.838 174 D HA 0.569 5.210 4.640 0.002 0.000 0.334 174 D C 0.163 176.102 176.300 -0.602 0.000 1.315 174 D CA -1.132 52.573 54.000 -0.492 0.000 0.917 174 D CB -0.195 40.553 40.800 -0.087 0.000 1.435 174 D HN -0.108 nan 8.370 nan 0.000 0.517 175 F N -1.011 118.639 119.950 -0.501 0.000 2.731 175 F HA 0.262 4.790 4.527 0.002 0.000 0.304 175 F C -0.028 175.155 175.800 -1.030 0.000 1.133 175 F CA -0.109 57.434 58.000 -0.762 0.000 1.380 175 F CB -0.342 38.149 39.000 -0.849 0.000 1.079 175 F HN 0.205 nan 8.300 nan 0.000 0.550 176 Y N 0.626 120.804 120.300 -0.203 0.000 2.495 176 Y HA 0.324 4.875 4.550 0.002 0.000 0.362 176 Y C -2.320 173.394 175.900 -0.310 0.000 0.956 176 Y CA -3.221 54.671 58.100 -0.347 0.000 1.127 176 Y CB -0.454 37.523 38.460 -0.805 0.000 1.173 176 Y HN -0.140 nan 8.280 nan 0.000 0.639 177 P HA -0.049 nan 4.420 nan 0.000 0.267 177 P C -0.229 177.106 177.300 0.058 0.000 1.200 177 P CA 0.306 63.385 63.100 -0.036 0.000 0.772 177 P CB 0.976 32.673 31.700 -0.003 0.000 0.855 178 F N 1.463 121.601 119.950 0.312 0.000 2.368 178 F HA 0.188 4.716 4.527 0.002 0.000 0.308 178 F C 1.569 177.440 175.800 0.118 0.000 1.198 178 F CA 0.179 58.296 58.000 0.194 0.000 1.130 178 F CB 0.123 39.209 39.000 0.142 0.000 1.300 178 F HN 0.322 nan 8.300 nan 0.000 0.537 179 D N -1.464 119.121 120.400 0.307 0.000 2.636 179 D HA 0.368 5.009 4.640 0.002 0.000 0.270 179 D C 0.582 176.939 176.300 0.096 0.000 1.430 179 D CA 0.317 54.414 54.000 0.160 0.000 0.796 179 D CB 0.050 40.927 40.800 0.128 0.000 1.117 179 D HN 0.792 nan 8.370 nan 0.000 0.480 180 G N 1.073 109.927 108.800 0.090 0.000 2.681 180 G HA2 -0.162 3.799 3.960 0.002 0.000 0.220 180 G HA3 -0.162 3.799 3.960 0.002 0.000 0.220 180 G C -2.751 172.135 174.900 -0.022 0.000 1.353 180 G CA -0.725 44.395 45.100 0.034 0.000 0.872 180 G HN 0.227 nan 8.290 nan 0.000 0.557 181 P HA 0.436 nan 4.420 nan 0.000 0.269 181 P C 0.678 177.939 177.300 -0.064 0.000 1.209 181 P CA 1.183 64.239 63.100 -0.073 0.000 0.776 181 P CB 0.905 32.579 31.700 -0.044 0.000 0.876 182 S N 0.534 116.168 115.700 -0.110 0.000 3.513 182 S HA -0.040 4.431 4.470 0.002 0.000 0.636 182 S C 1.025 175.555 174.600 -0.118 0.000 2.452 182 S CA 1.303 59.444 58.200 -0.098 0.000 2.644 182 S CB -1.791 61.432 63.200 0.039 0.000 0.331 182 S HN 1.167 nan 8.310 nan 0.000 1.787 183 G N 0.456 109.221 108.800 -0.059 0.000 2.596 183 G HA2 -0.302 3.659 3.960 0.002 0.000 0.304 183 G HA3 -0.302 3.659 3.960 0.002 0.000 0.304 183 G C -0.124 174.740 174.900 -0.060 0.000 1.189 183 G CA 0.435 45.516 45.100 -0.031 0.000 0.986 183 G HN 1.400 nan 8.290 nan 0.000 0.548 184 L N 1.768 122.996 121.223 0.009 0.000 2.418 184 L HA 0.351 4.692 4.340 0.002 0.000 0.274 184 L C 1.669 178.509 176.870 -0.050 0.000 1.135 184 L CA -0.269 54.613 54.840 0.070 0.000 0.870 184 L CB 0.746 42.962 42.059 0.262 0.000 1.154 184 L HN 0.467 nan 8.230 nan 0.000 0.462 185 L N 3.608 124.753 121.223 -0.131 0.000 2.408 185 L HA 0.441 4.782 4.340 0.002 0.000 0.215 185 L C 0.776 177.551 176.870 -0.158 0.000 1.081 185 L CA 0.230 54.914 54.840 -0.261 0.000 0.840 185 L CB -0.033 41.826 42.059 -0.333 0.000 1.002 185 L HN 0.795 nan 8.230 nan 0.000 0.468 186 A N -0.804 121.991 122.820 -0.041 0.000 2.522 186 A HA 0.570 4.891 4.320 0.002 0.000 0.291 186 A C -1.562 176.056 177.584 0.058 0.000 1.039 186 A CA -0.666 51.285 52.037 -0.144 0.000 0.643 186 A CB 0.813 19.509 19.000 -0.505 0.000 1.310 186 A HN 0.274 nan 8.150 nan 0.000 0.436 187 H N -0.935 118.082 119.070 -0.088 0.000 3.042 187 H HA 0.878 5.435 4.556 0.002 0.000 0.346 187 H C -0.821 174.250 175.328 -0.429 0.000 1.294 187 H CA -0.480 55.411 56.048 -0.262 0.000 1.141 187 H CB 1.400 30.943 29.762 -0.365 0.000 1.872 187 H HN 1.891 nan 8.280 nan 0.000 0.541 188 A N 1.493 124.113 122.820 -0.334 0.000 2.539 188 A HA 0.610 4.931 4.320 0.002 0.000 0.296 188 A C -1.775 175.561 177.584 -0.413 0.000 1.073 188 A CA -0.767 51.080 52.037 -0.317 0.000 0.700 188 A CB 1.546 20.507 19.000 -0.066 0.000 1.296 188 A HN 0.424 nan 8.150 nan 0.000 0.405 189 F N 1.560 121.460 119.950 -0.085 0.000 2.379 189 F HA 0.517 5.045 4.527 0.002 0.000 0.332 189 F C -1.775 174.003 175.800 -0.038 0.000 1.096 189 F CA -1.760 56.191 58.000 -0.082 0.000 1.105 189 F CB 1.373 40.361 39.000 -0.020 0.000 1.189 189 F HN 0.314 nan 8.300 nan 0.000 0.515 190 P HA 0.150 nan 4.420 nan 0.000 0.273 190 P C -2.662 174.595 177.300 -0.071 0.000 1.250 190 P CA -1.516 61.585 63.100 0.001 0.000 0.793 190 P CB -0.231 31.432 31.700 -0.062 0.000 1.011 191 P HA 0.244 nan 4.420 nan 0.000 0.264 191 P C 0.211 177.116 177.300 -0.658 0.000 1.183 191 P CA 1.104 63.691 63.100 -0.856 0.000 0.763 191 P CB -0.077 30.917 31.700 -1.176 0.000 0.807 192 G N 2.630 110.988 108.800 -0.737 0.000 2.316 192 G HA2 0.384 4.345 3.960 0.002 0.000 0.296 192 G HA3 0.384 4.345 3.960 0.002 0.000 0.296 192 G C -3.330 171.489 174.900 -0.136 0.000 1.399 192 G CA -0.816 44.076 45.100 -0.347 0.000 0.833 192 G HN 0.283 nan 8.290 nan 0.000 0.565 193 P HA 0.372 nan 4.420 nan 0.000 0.289 193 P C 0.608 177.883 177.300 -0.042 0.000 1.299 193 P CA 0.117 63.224 63.100 0.011 0.000 0.766 193 P CB 0.605 32.306 31.700 0.002 0.000 1.226 194 N N -1.554 117.091 118.700 -0.092 0.000 1.629 194 N HA -0.311 4.430 4.740 0.002 0.000 0.153 194 N C 1.094 176.422 175.510 -0.302 0.000 0.652 194 N CA 2.165 55.053 53.050 -0.269 0.000 1.156 194 N CB -2.189 36.118 38.487 -0.301 0.000 1.324 194 N HN 0.541 nan 8.380 nan 0.000 0.449 195 Y N 1.064 121.275 120.300 -0.148 0.000 2.546 195 Y HA 0.281 4.832 4.550 0.002 0.000 0.287 195 Y C 1.820 177.635 175.900 -0.142 0.000 1.158 195 Y CA 0.154 58.102 58.100 -0.253 0.000 1.307 195 Y CB -0.182 37.862 38.460 -0.693 0.000 1.036 195 Y HN 0.430 nan 8.280 nan 0.000 0.532 196 G N 0.228 109.066 108.800 0.062 0.000 2.265 196 G HA2 0.291 4.252 3.960 0.002 0.000 0.240 196 G HA3 0.291 4.252 3.960 0.002 0.000 0.240 196 G C 1.133 176.228 174.900 0.324 0.000 1.270 196 G CA 0.522 45.693 45.100 0.118 0.000 0.901 196 G HN 0.616 nan 8.290 nan 0.000 0.507 197 G N 2.317 111.350 108.800 0.388 0.000 2.268 197 G HA2 -0.274 3.688 3.960 0.002 0.000 0.240 197 G HA3 -0.274 3.688 3.960 0.002 0.000 0.240 197 G C 0.323 175.433 174.900 0.350 0.000 1.010 197 G CA 0.371 45.773 45.100 0.504 0.000 0.618 197 G HN 0.825 nan 8.290 nan 0.000 0.516 198 D N 1.413 122.021 120.400 0.347 0.000 2.443 198 D HA 0.551 5.192 4.640 0.002 0.000 0.239 198 D C 0.524 176.922 176.300 0.163 0.000 1.136 198 D CA 1.288 55.461 54.000 0.288 0.000 0.879 198 D CB 1.235 42.247 40.800 0.354 0.000 1.195 198 D HN 0.965 nan 8.370 nan 0.000 0.443 199 A N 2.704 125.591 122.820 0.111 0.000 2.335 199 A HA 0.470 4.791 4.320 0.002 0.000 0.304 199 A C -1.018 176.547 177.584 -0.032 0.000 1.118 199 A CA -0.653 51.348 52.037 -0.060 0.000 0.757 199 A CB 0.700 19.781 19.000 0.135 0.000 1.188 199 A HN 0.677 nan 8.150 nan 0.000 0.460 200 H N 0.937 119.762 119.070 -0.410 0.000 2.466 200 H HA 0.549 5.106 4.556 0.002 0.000 0.338 200 H C -1.523 173.460 175.328 -0.575 0.000 1.091 200 H CA -0.434 55.410 56.048 -0.340 0.000 1.207 200 H CB 1.742 31.311 29.762 -0.322 0.000 1.466 200 H HN 0.591 nan 8.280 nan 0.000 0.493 201 F N 1.155 120.938 119.950 -0.278 0.000 2.467 201 F HA 0.086 4.614 4.527 0.002 0.000 0.336 201 F C 0.309 175.878 175.800 -0.385 0.000 1.123 201 F CA -1.007 56.736 58.000 -0.428 0.000 0.964 201 F CB 1.379 39.844 39.000 -0.892 0.000 1.136 201 F HN 0.519 nan 8.300 nan 0.000 0.447 202 D N 2.628 122.653 120.400 -0.625 0.000 2.363 202 D HA -0.046 4.595 4.640 0.002 0.000 0.263 202 D C 0.477 176.864 176.300 0.145 0.000 1.258 202 D CA 0.474 54.010 54.000 -0.774 0.000 0.907 202 D CB 0.563 40.699 40.800 -1.107 0.000 1.107 202 D HN 0.459 nan 8.370 nan 0.000 0.495 203 D N 2.514 123.050 120.400 0.227 0.000 2.336 203 D HA -0.047 4.594 4.640 0.002 0.000 0.229 203 D C 0.272 176.655 176.300 0.137 0.000 1.061 203 D CA 0.074 54.284 54.000 0.351 0.000 0.875 203 D CB 0.366 41.346 40.800 0.299 0.000 0.904 203 D HN 0.421 nan 8.370 nan 0.000 0.525 204 D N 0.246 120.664 120.400 0.029 0.000 2.340 204 D HA -0.024 4.617 4.640 0.002 0.000 0.220 204 D C 0.398 176.611 176.300 -0.145 0.000 1.039 204 D CA 0.354 54.333 54.000 -0.034 0.000 0.866 204 D CB 0.491 41.281 40.800 -0.016 0.000 0.913 204 D HN 0.223 nan 8.370 nan 0.000 0.523 205 E N 0.286 120.311 120.200 -0.292 0.000 2.349 205 E HA 0.168 4.519 4.350 0.002 0.000 0.262 205 E C 0.039 176.294 176.600 -0.576 0.000 1.088 205 E CA -0.028 56.022 56.400 -0.584 0.000 0.899 205 E CB 0.661 29.608 29.700 -1.256 0.000 1.044 205 E HN -0.193 nan 8.360 nan 0.000 0.420 206 T N 2.366 116.664 114.554 -0.427 0.000 2.782 206 T HA 0.183 4.534 4.350 0.002 0.000 0.298 206 T C -0.397 174.121 174.700 -0.304 0.000 0.944 206 T CA -0.323 61.612 62.100 -0.275 0.000 1.001 206 T CB -0.312 68.458 68.868 -0.164 0.000 0.932 206 T HN 0.186 nan 8.240 nan 0.000 0.524 207 W N 2.958 124.272 121.300 0.023 0.000 2.316 207 W HA 0.470 5.131 4.660 0.002 0.000 0.311 207 W C 1.014 177.528 176.519 -0.008 0.000 1.217 207 W CA -0.688 56.672 57.345 0.025 0.000 1.199 207 W CB 0.886 30.354 29.460 0.014 0.000 1.202 207 W HN 0.556 nan 8.180 nan 0.000 0.528 208 T N -1.377 113.341 114.554 0.273 0.000 2.841 208 T HA 0.466 4.817 4.350 0.002 0.000 0.296 208 T C -0.209 174.574 174.700 0.139 0.000 1.166 208 T CA -1.039 61.142 62.100 0.134 0.000 1.007 208 T CB 1.603 70.498 68.868 0.046 0.000 1.253 208 T HN 0.126 nan 8.240 nan 0.000 0.511 209 S N 1.067 116.817 115.700 0.083 0.000 2.526 209 S HA 0.532 5.003 4.470 0.002 0.000 0.245 209 S C 0.275 174.920 174.600 0.075 0.000 1.103 209 S CA -0.377 57.873 58.200 0.083 0.000 1.095 209 S CB -0.571 62.652 63.200 0.039 0.000 0.826 209 S HN 1.048 nan 8.310 nan 0.000 0.468 210 S N 0.379 116.118 115.700 0.065 0.000 2.903 210 S HA 0.468 4.939 4.470 0.002 0.000 0.314 210 S C 0.871 175.412 174.600 -0.098 0.000 1.177 210 S CA -0.001 58.207 58.200 0.014 0.000 0.859 210 S CB 0.760 63.942 63.200 -0.030 0.000 1.265 210 S HN 0.186 nan 8.310 nan 0.000 0.584 211 S N -0.480 115.052 115.700 -0.280 0.000 2.562 211 S HA 0.252 4.723 4.470 0.002 0.000 0.221 211 S C 0.400 174.675 174.600 -0.543 0.000 0.975 211 S CA -0.170 57.531 58.200 -0.831 0.000 0.918 211 S CB -0.598 62.234 63.200 -0.614 0.000 0.772 211 S HN 0.603 nan 8.310 nan 0.000 0.531 212 K N 1.275 121.501 120.400 -0.291 0.000 2.098 212 K HA 0.533 4.855 4.320 0.002 0.000 0.257 212 K C 1.251 177.700 176.600 -0.252 0.000 0.999 212 K CA 0.138 56.284 56.287 -0.236 0.000 0.924 212 K CB 0.580 32.988 32.500 -0.153 0.000 1.028 212 K HN 0.258 nan 8.250 nan 0.000 0.466 213 G N 0.993 109.605 108.800 -0.314 0.000 2.596 213 G HA2 -0.319 3.642 3.960 0.002 0.000 0.295 213 G HA3 -0.319 3.642 3.960 0.002 0.000 0.295 213 G C -0.991 173.499 174.900 -0.683 0.000 1.240 213 G CA 0.093 44.940 45.100 -0.421 0.000 0.985 213 G HN 0.544 nan 8.290 nan 0.000 0.555 214 Y N 1.144 121.242 120.300 -0.336 0.000 2.328 214 Y HA 0.480 5.031 4.550 0.002 0.000 0.336 214 Y C 0.661 176.612 175.900 0.084 0.000 0.960 214 Y CA -0.763 57.108 58.100 -0.382 0.000 1.134 214 Y CB 1.522 39.515 38.460 -0.778 0.000 1.166 214 Y HN 0.569 nan 8.280 nan 0.000 0.464 215 N N 3.836 122.796 118.700 0.434 0.000 2.431 215 N HA -0.043 4.698 4.740 0.002 0.000 0.265 215 N C 0.764 176.576 175.510 0.502 0.000 1.184 215 N CA 0.094 53.427 53.050 0.471 0.000 0.943 215 N CB 0.891 39.717 38.487 0.565 0.000 1.080 215 N HN 0.822 nan 8.380 nan 0.000 0.477 216 L N 6.861 128.320 121.223 0.393 0.000 2.017 216 L HA -0.086 4.255 4.340 0.002 0.000 0.208 216 L C 1.964 178.823 176.870 -0.018 0.000 1.073 216 L CA 1.674 56.580 54.840 0.109 0.000 0.745 216 L CB -1.074 40.870 42.059 -0.192 0.000 0.894 216 L HN 0.664 nan 8.230 nan 0.000 0.432 217 F N -0.286 119.614 119.950 -0.083 0.000 2.087 217 F HA -0.293 4.235 4.527 0.002 0.000 0.299 217 F C 2.117 177.857 175.800 -0.101 0.000 1.100 217 F CA 2.229 60.152 58.000 -0.129 0.000 1.226 217 F CB -0.792 38.140 39.000 -0.114 0.000 0.983 217 F HN 0.193 nan 8.300 nan 0.000 0.479 218 L N 0.300 121.274 121.223 -0.417 0.000 2.027 218 L HA -0.100 4.241 4.340 0.002 0.000 0.206 218 L C 2.289 179.058 176.870 -0.168 0.000 1.074 218 L CA 1.740 56.285 54.840 -0.492 0.000 0.745 218 L CB -1.059 41.021 42.059 0.035 0.000 0.898 218 L HN 0.121 nan 8.230 nan 0.000 0.433 219 V N 0.109 120.104 119.914 0.135 0.000 2.343 219 V HA -0.265 3.856 4.120 0.002 0.000 0.247 219 V C 2.809 178.938 176.094 0.058 0.000 1.051 219 V CA 1.551 63.979 62.300 0.213 0.000 1.036 219 V CB -1.426 30.661 31.823 0.440 0.000 0.654 219 V HN 0.594 nan 8.190 nan 0.000 0.451 220 A N 0.118 122.893 122.820 -0.075 0.000 1.902 220 A HA -0.142 4.179 4.320 0.002 0.000 0.217 220 A C 2.449 179.561 177.584 -0.787 0.000 1.181 220 A CA 2.158 53.914 52.037 -0.469 0.000 0.623 220 A CB -0.824 17.901 19.000 -0.459 0.000 0.818 220 A HN 0.574 nan 8.150 nan 0.000 0.443 221 A N -0.786 121.710 122.820 -0.540 0.000 1.883 221 A HA -0.216 4.105 4.320 0.002 0.000 0.217 221 A C 2.015 179.643 177.584 0.073 0.000 1.186 221 A CA 2.199 54.035 52.037 -0.334 0.000 0.624 221 A CB -0.973 17.566 19.000 -0.770 0.000 0.822 221 A HN 0.830 nan 8.150 nan 0.000 0.444 222 H N -0.455 118.560 119.070 -0.092 0.000 2.293 222 H HA -0.112 4.445 4.556 0.002 0.000 0.300 222 H C 2.003 177.276 175.328 -0.093 0.000 1.082 222 H CA 1.939 57.991 56.048 0.006 0.000 1.308 222 H CB 0.041 29.817 29.762 0.023 0.000 1.375 222 H HN 0.375 nan 8.280 nan 0.000 0.495 223 E N 0.301 120.494 120.200 -0.012 0.000 2.110 223 E HA -0.162 4.189 4.350 0.002 0.000 0.193 223 E C 2.302 178.895 176.600 -0.012 0.000 0.988 223 E CA 1.007 57.374 56.400 -0.056 0.000 0.804 223 E CB -0.441 29.124 29.700 -0.225 0.000 0.745 223 E HN 0.630 nan 8.360 nan 0.000 0.458 224 F N 0.569 120.456 119.950 -0.104 0.000 2.293 224 F HA -0.071 4.457 4.527 0.002 0.000 0.300 224 F C 2.434 177.999 175.800 -0.391 0.000 1.086 224 F CA 0.214 58.096 58.000 -0.197 0.000 1.375 224 F CB -0.307 38.488 39.000 -0.341 0.000 1.045 224 F HN 0.126 nan 8.300 nan 0.000 0.516 225 G N 0.126 108.751 108.800 -0.291 0.000 2.476 225 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 225 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 225 G C 1.336 175.988 174.900 -0.415 0.000 1.164 225 G CA 0.964 45.633 45.100 -0.718 0.000 0.768 225 G HN 0.317 nan 8.290 nan 0.000 0.560 226 H N 0.859 119.789 119.070 -0.234 0.000 2.353 226 H HA -0.023 4.535 4.556 0.002 0.000 0.300 226 H C 3.047 178.332 175.328 -0.072 0.000 1.090 226 H CA 1.411 57.347 56.048 -0.187 0.000 1.327 226 H CB -0.576 29.057 29.762 -0.215 0.000 1.383 226 H HN 0.288 nan 8.280 nan 0.000 0.508 227 S N 0.468 116.254 115.700 0.143 0.000 2.419 227 S HA -0.085 4.386 4.470 0.002 0.000 0.235 227 S C 2.219 177.028 174.600 0.349 0.000 1.019 227 S CA 0.768 59.120 58.200 0.252 0.000 0.982 227 S CB -0.141 63.237 63.200 0.297 0.000 0.789 227 S HN 0.298 nan 8.310 nan 0.000 0.490 228 L N -0.219 121.116 121.223 0.186 0.000 2.567 228 L HA 0.277 4.618 4.340 0.002 0.000 0.225 228 L C 1.657 178.659 176.870 0.220 0.000 1.119 228 L CA 0.479 55.494 54.840 0.292 0.000 0.871 228 L CB 0.022 42.106 42.059 0.043 0.000 1.036 228 L HN 0.509 nan 8.230 nan 0.000 0.459 229 G N -0.086 108.746 108.800 0.053 0.000 2.205 229 G HA2 -0.163 3.798 3.960 0.002 0.000 0.180 229 G HA3 -0.163 3.798 3.960 0.002 0.000 0.180 229 G C 0.054 174.932 174.900 -0.035 0.000 1.004 229 G CA -0.648 44.444 45.100 -0.013 0.000 0.670 229 G HN 0.086 nan 8.290 nan 0.000 0.496 230 L N 1.092 122.277 121.223 -0.063 0.000 2.395 230 L HA 0.552 4.893 4.340 0.002 0.000 0.269 230 L C 0.487 177.355 176.870 -0.002 0.000 1.133 230 L CA -0.635 54.162 54.840 -0.071 0.000 0.812 230 L CB 0.890 42.853 42.059 -0.160 0.000 1.125 230 L HN 0.104 nan 8.230 nan 0.000 0.452 231 D N -0.366 120.030 120.400 -0.005 0.000 2.549 231 D HA 0.221 4.862 4.640 0.002 0.000 0.270 231 D C -0.322 175.997 176.300 0.031 0.000 1.181 231 D CA -0.504 53.493 54.000 -0.005 0.000 1.070 231 D CB 0.702 41.486 40.800 -0.027 0.000 1.154 231 D HN 0.372 nan 8.370 nan 0.000 0.602 232 H N -0.562 118.605 119.070 0.161 0.000 2.871 232 H HA 0.205 4.762 4.556 0.002 0.000 0.355 232 H C 0.143 175.528 175.328 0.094 0.000 1.092 232 H CA 0.122 56.243 56.048 0.122 0.000 1.420 232 H CB 0.730 30.542 29.762 0.083 0.000 1.400 232 H HN -0.003 nan 8.280 nan 0.000 0.604 233 S N 0.787 116.659 115.700 0.286 0.000 2.616 233 S HA 0.101 4.572 4.470 0.002 0.000 0.277 233 S C 0.862 175.635 174.600 0.288 0.000 1.234 233 S CA -0.986 57.362 58.200 0.247 0.000 1.028 233 S CB 0.640 63.996 63.200 0.260 0.000 0.988 233 S HN 0.567 nan 8.310 nan 0.000 0.522 234 K N 1.708 122.254 120.400 0.243 0.000 2.444 234 K HA 0.117 4.438 4.320 0.002 0.000 0.193 234 K C -0.115 176.670 176.600 0.308 0.000 1.024 234 K CA 0.062 56.515 56.287 0.276 0.000 1.077 234 K CB -0.287 32.311 32.500 0.163 0.000 0.833 234 K HN 0.533 nan 8.250 nan 0.000 0.517 235 D N 2.191 122.737 120.400 0.244 0.000 2.325 235 D HA 0.080 4.721 4.640 0.002 0.000 0.251 235 D C -1.871 174.344 176.300 -0.142 0.000 1.196 235 D CA -2.286 51.755 54.000 0.068 0.000 0.866 235 D CB 1.665 42.500 40.800 0.057 0.000 1.101 235 D HN -0.144 nan 8.370 nan 0.000 0.476 236 P HA 0.003 nan 4.420 nan 0.000 0.222 236 P C 1.071 177.970 177.300 -0.669 0.000 1.147 236 P CA 0.670 63.017 63.100 -1.255 0.000 0.790 236 P CB 0.333 31.572 31.700 -0.767 0.000 0.780 237 G N -1.055 107.560 108.800 -0.309 0.000 2.939 237 G HA2 0.259 4.220 3.960 0.002 0.000 0.210 237 G HA3 0.259 4.220 3.960 0.002 0.000 0.210 237 G C 0.575 175.430 174.900 -0.075 0.000 1.160 237 G CA 0.239 45.236 45.100 -0.171 0.000 0.770 237 G HN 0.398 nan 8.290 nan 0.000 0.543 238 A N 0.123 122.941 122.820 -0.002 0.000 2.386 238 A HA 0.469 4.790 4.320 0.002 0.000 0.248 238 A C 1.446 179.130 177.584 0.166 0.000 1.082 238 A CA -0.421 51.673 52.037 0.095 0.000 0.789 238 A CB 0.552 19.651 19.000 0.165 0.000 1.025 238 A HN 0.336 nan 8.150 nan 0.000 0.490 239 L N 1.516 122.843 121.223 0.173 0.000 2.042 239 L HA -0.119 4.222 4.340 0.002 0.000 0.210 239 L C 1.771 178.883 176.870 0.402 0.000 1.076 239 L CA 2.009 57.006 54.840 0.261 0.000 0.749 239 L CB -0.403 41.817 42.059 0.268 0.000 0.893 239 L HN 0.666 nan 8.230 nan 0.000 0.432 240 M N -1.043 118.753 119.600 0.326 0.000 2.563 240 M HA 0.077 4.558 4.480 0.002 0.000 0.231 240 M C 0.228 176.798 176.300 0.450 0.000 1.136 240 M CA -0.476 54.992 55.300 0.279 0.000 1.026 240 M CB -1.398 31.261 32.600 0.098 0.000 1.597 240 M HN 0.105 nan 8.290 nan 0.000 0.495 241 F N 4.000 124.097 119.950 0.247 0.000 2.602 241 F HA 0.079 4.607 4.527 0.002 0.000 0.367 241 F C -1.273 174.606 175.800 0.131 0.000 1.126 241 F CA -1.339 56.752 58.000 0.151 0.000 1.321 241 F CB 0.578 39.623 39.000 0.075 0.000 1.094 241 F HN 0.025 nan 8.300 nan 0.000 0.594 242 P HA -0.034 nan 4.420 nan 0.000 0.225 242 P C -0.023 177.037 177.300 -0.399 0.000 1.156 242 P CA 1.360 64.018 63.100 -0.737 0.000 0.787 242 P CB 0.121 31.169 31.700 -1.088 0.000 0.802 243 I N -0.234 120.161 120.570 -0.291 0.000 2.330 243 I HA 0.181 4.352 4.170 0.002 0.000 0.289 243 I C 0.161 176.412 176.117 0.223 0.000 1.001 243 I CA -1.401 59.914 61.300 0.026 0.000 1.193 243 I CB 0.657 38.721 38.000 0.107 0.000 1.345 243 I HN -0.176 nan 8.210 nan 0.000 0.461 244 Y N 6.401 126.739 120.300 0.064 0.000 2.802 244 Y HA -0.049 4.502 4.550 0.002 0.000 0.333 244 Y C 0.015 176.022 175.900 0.178 0.000 1.244 244 Y CA 0.815 58.995 58.100 0.133 0.000 1.558 244 Y CB 0.342 38.927 38.460 0.208 0.000 1.233 244 Y HN 0.506 nan 8.280 nan 0.000 0.547 245 T N 7.317 121.804 114.554 -0.113 0.000 3.133 245 T HA 0.059 4.410 4.350 0.002 0.000 0.368 245 T C -1.275 173.313 174.700 -0.185 0.000 1.190 245 T CA -0.458 61.611 62.100 -0.053 0.000 1.282 245 T CB -0.527 68.349 68.868 0.013 0.000 1.042 245 T HN 0.530 nan 8.240 nan 0.000 0.536 246 Y N 4.130 124.226 120.300 -0.339 0.000 2.677 246 Y HA 0.260 4.811 4.550 0.002 0.000 0.335 246 Y C 1.325 177.165 175.900 -0.100 0.000 1.162 246 Y CA 0.253 58.209 58.100 -0.240 0.000 1.483 246 Y CB 0.274 38.667 38.460 -0.111 0.000 1.209 246 Y HN 0.609 nan 8.280 nan 0.000 0.528 247 T N 0.850 115.246 114.554 -0.265 0.000 2.862 247 T HA 0.400 4.751 4.350 0.002 0.000 0.276 247 T C 1.129 175.766 174.700 -0.105 0.000 0.974 247 T CA -0.408 61.605 62.100 -0.145 0.000 0.966 247 T CB 1.388 70.154 68.868 -0.170 0.000 1.072 247 T HN 0.726 nan 8.240 nan 0.000 0.538 248 G N -0.016 108.758 108.800 -0.043 0.000 3.262 248 G HA2 0.189 4.150 3.960 0.002 0.000 0.228 248 G HA3 0.189 4.150 3.960 0.002 0.000 0.228 248 G C 0.284 175.159 174.900 -0.040 0.000 1.197 248 G CA -0.511 44.586 45.100 -0.005 0.000 0.819 248 G HN 0.639 nan 8.290 nan 0.000 0.531 249 K N 0.575 120.920 120.400 -0.091 0.000 2.185 249 K HA 0.228 4.549 4.320 0.002 0.000 0.271 249 K C 1.425 177.967 176.600 -0.096 0.000 1.013 249 K CA 0.165 56.401 56.287 -0.085 0.000 0.943 249 K CB 1.469 33.911 32.500 -0.097 0.000 0.998 249 K HN 0.181 nan 8.250 nan 0.000 0.468 250 S N 1.201 116.826 115.700 -0.124 0.000 2.387 250 S HA -0.074 4.397 4.470 0.002 0.000 0.226 250 S C 0.638 174.985 174.600 -0.423 0.000 1.026 250 S CA 0.610 58.636 58.200 -0.290 0.000 0.972 250 S CB -0.213 62.746 63.200 -0.401 0.000 0.814 250 S HN 0.548 nan 8.310 nan 0.000 0.477 251 H N -0.676 118.395 119.070 0.002 0.000 2.747 251 H HA 0.436 4.993 4.556 0.002 0.000 0.371 251 H C -1.421 173.935 175.328 0.045 0.000 1.161 251 H CA -1.232 54.833 56.048 0.028 0.000 1.167 251 H CB 1.215 30.983 29.762 0.009 0.000 1.732 251 H HN 0.273 nan 8.280 nan 0.000 0.544 252 F N 2.415 122.431 119.950 0.109 0.000 2.467 252 F HA 0.300 4.828 4.527 0.002 0.000 0.362 252 F C -0.496 175.337 175.800 0.055 0.000 1.090 252 F CA -0.093 57.960 58.000 0.087 0.000 1.202 252 F CB 0.294 39.423 39.000 0.216 0.000 1.113 252 F HN 0.326 nan 8.300 nan 0.000 0.541 253 M N 7.490 126.614 119.600 -0.792 0.000 2.327 253 M HA 0.280 4.761 4.480 0.002 0.000 0.298 253 M C -1.465 174.305 176.300 -0.883 0.000 1.065 253 M CA -1.121 53.829 55.300 -0.583 0.000 0.916 253 M CB 1.991 34.418 32.600 -0.289 0.000 1.630 253 M HN 0.478 nan 8.290 nan 0.000 0.442 254 L N 5.953 126.862 121.223 -0.523 0.000 2.369 254 L HA 0.403 4.744 4.340 0.002 0.000 0.279 254 L C -2.190 174.560 176.870 -0.200 0.000 1.108 254 L CA -1.086 53.554 54.840 -0.333 0.000 0.852 254 L CB 0.155 42.138 42.059 -0.127 0.000 1.169 254 L HN 0.373 nan 8.230 nan 0.000 0.452 255 P HA 0.098 nan 4.420 nan 0.000 0.269 255 P C 0.032 177.320 177.300 -0.020 0.000 1.215 255 P CA -0.228 62.822 63.100 -0.084 0.000 0.780 255 P CB 0.587 32.251 31.700 -0.060 0.000 0.898 256 D N 0.560 120.954 120.400 -0.010 0.000 2.133 256 D HA -0.197 4.444 4.640 0.002 0.000 0.195 256 D C 1.416 177.745 176.300 0.048 0.000 0.997 256 D CA 1.497 55.509 54.000 0.019 0.000 0.840 256 D CB -0.569 40.238 40.800 0.012 0.000 0.947 256 D HN 0.555 nan 8.370 nan 0.000 0.452 257 D N 0.293 120.721 120.400 0.047 0.000 2.116 257 D HA -0.157 4.484 4.640 0.002 0.000 0.193 257 D C 1.406 177.772 176.300 0.111 0.000 0.998 257 D CA 1.437 55.480 54.000 0.073 0.000 0.836 257 D CB 0.099 40.943 40.800 0.073 0.000 0.951 257 D HN 0.130 nan 8.370 nan 0.000 0.449 258 D N -0.421 120.059 120.400 0.133 0.000 2.149 258 D HA -0.099 4.542 4.640 0.002 0.000 0.201 258 D C 2.326 178.781 176.300 0.258 0.000 0.972 258 D CA 0.578 54.711 54.000 0.221 0.000 0.835 258 D CB -0.015 40.932 40.800 0.244 0.000 0.966 258 D HN 0.208 nan 8.370 nan 0.000 0.476 259 V N 1.445 121.464 119.914 0.175 0.000 2.343 259 V HA -0.260 3.861 4.120 0.002 0.000 0.247 259 V C 2.521 178.714 176.094 0.164 0.000 1.051 259 V CA 1.609 64.014 62.300 0.175 0.000 1.036 259 V CB -0.575 31.310 31.823 0.104 0.000 0.654 259 V HN 0.145 nan 8.190 nan 0.000 0.451 260 Q N 0.084 119.958 119.800 0.123 0.000 2.084 260 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 260 Q C 2.433 178.498 176.000 0.109 0.000 0.978 260 Q CA 1.664 57.527 55.803 0.100 0.000 0.844 260 Q CB -0.609 28.173 28.738 0.074 0.000 0.898 260 Q HN 0.715 nan 8.270 nan 0.000 0.426 261 G N 1.131 110.005 108.800 0.123 0.000 2.459 261 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 261 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 261 G C 1.375 176.350 174.900 0.124 0.000 1.183 261 G CA 0.847 46.013 45.100 0.110 0.000 0.776 261 G HN 0.280 nan 8.290 nan 0.000 0.552 262 I N 0.445 121.139 120.570 0.207 0.000 2.394 262 I HA -0.068 4.103 4.170 0.002 0.000 0.251 262 I C 2.836 179.111 176.117 0.263 0.000 1.136 262 I CA 1.172 62.632 61.300 0.266 0.000 1.425 262 I CB -0.174 38.078 38.000 0.420 0.000 1.079 262 I HN 0.233 nan 8.210 nan 0.000 0.425 263 Q N -0.401 119.523 119.800 0.207 0.000 2.170 263 Q HA -0.177 4.164 4.340 0.002 0.000 0.203 263 Q C 2.308 178.366 176.000 0.096 0.000 0.976 263 Q CA 1.748 57.649 55.803 0.163 0.000 0.858 263 Q CB -0.220 28.596 28.738 0.131 0.000 0.907 263 Q HN 0.688 nan 8.270 nan 0.000 0.433 264 S N -0.005 115.733 115.700 0.064 0.000 2.423 264 S HA -0.075 4.396 4.470 0.002 0.000 0.231 264 S C 1.811 176.379 174.600 -0.052 0.000 1.014 264 S CA 0.674 58.882 58.200 0.013 0.000 0.965 264 S CB -0.182 63.025 63.200 0.012 0.000 0.785 264 S HN 0.271 nan 8.310 nan 0.000 0.495 265 L N -1.531 119.629 121.223 -0.106 0.000 2.145 265 L HA 0.227 4.568 4.340 0.002 0.000 0.201 265 L C 1.689 178.259 176.870 -0.499 0.000 1.075 265 L CA 0.885 55.504 54.840 -0.369 0.000 0.773 265 L CB -0.237 41.489 42.059 -0.556 0.000 0.936 265 L HN 0.277 nan 8.230 nan 0.000 0.451 266 Y N -0.377 119.964 120.300 0.067 0.000 2.481 266 Y HA 0.485 5.035 4.550 0.001 0.000 0.247 266 Y C 1.093 177.035 175.900 0.069 0.000 1.151 266 Y CA 0.067 58.212 58.100 0.075 0.000 1.238 266 Y CB 0.564 39.084 38.460 0.100 0.000 1.179 266 Y HN 0.153 nan 8.280 nan 0.000 0.524 267 G N 0.000 108.890 108.800 0.150 0.000 5.446 267 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 267 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 267 G CA 0.000 45.165 45.100 0.108 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925