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 3hk0_1_A DATA FIRST_RESID 109 DATA SEQUENCE KQDVKVFSED GTSKVVEILA DMTARDLCQL LVYKXXXXXX XSWTLVEHHP DATA SEQUENCE HLGLERCLED HELVVQVEST MASESKFLFR KNYAKYEFFK NPMNFFPEQM DATA SEQUENCE VTWSQQSXXX XXXLLQNFLN SSSSPEIQGF LHVKELGKKS WKKLYVCLRR DATA SEQUENCE SGLYCSTKGT SAAPRHLQLL ADLEDSNIFS LIAGRKQYNA PTDHGLCIKP DATA SEQUENCE NKVRNETKEL RLLCAEDEQT RTSWMTAFRL LKYGMLLYQN YRI 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 109 K HA 0.000 nan 4.320 nan 0.000 0.191 109 K C 0.000 176.601 176.600 0.001 0.000 0.988 109 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 109 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 110 Q N 1.139 120.938 119.800 -0.002 0.000 2.352 110 Q HA 0.288 4.644 4.340 0.027 0.000 0.270 110 Q C -1.640 174.358 176.000 -0.003 0.000 1.006 110 Q CA -0.910 54.896 55.803 0.004 0.000 0.880 110 Q CB 2.156 30.903 28.738 0.015 0.000 1.392 110 Q HN 0.749 nan 8.270 nan 0.000 0.401 111 D N 1.335 121.736 120.400 0.002 0.000 2.264 111 D HA 0.466 5.122 4.640 0.027 0.000 0.249 111 D C -0.961 175.346 176.300 0.013 0.000 1.070 111 D CA -0.025 53.971 54.000 -0.005 0.000 0.912 111 D CB 2.155 42.951 40.800 -0.007 0.000 1.193 111 D HN 0.126 nan 8.370 nan 0.000 0.427 112 V N 0.600 120.512 119.914 -0.002 0.000 2.888 112 V HA 0.560 4.697 4.120 0.027 0.000 0.309 112 V C -0.758 175.336 176.094 -0.000 0.000 1.114 112 V CA -0.662 61.662 62.300 0.040 0.000 0.940 112 V CB 2.000 33.850 31.823 0.044 0.000 1.021 112 V HN 0.644 nan 8.190 nan 0.000 0.426 113 K N 4.016 124.444 120.400 0.046 0.000 2.240 113 K HA 0.790 5.127 4.320 0.027 0.000 0.271 113 K C -1.067 175.491 176.600 -0.070 0.000 1.018 113 K CA -0.339 55.895 56.287 -0.088 0.000 0.874 113 K CB 1.475 33.895 32.500 -0.134 0.000 1.098 113 K HN 0.797 nan 8.250 nan 0.000 0.458 114 V N 3.542 123.332 119.914 -0.206 0.000 2.409 114 V HA 0.548 4.684 4.120 0.027 0.000 0.291 114 V C -0.855 175.122 176.094 -0.194 0.000 1.020 114 V CA -0.942 61.303 62.300 -0.092 0.000 0.848 114 V CB 0.587 32.325 31.823 -0.142 0.000 0.990 114 V HN 0.749 nan 8.190 nan 0.000 0.430 115 F N 2.034 122.052 119.950 0.113 0.000 2.394 115 F HA 0.548 5.091 4.527 0.027 0.000 0.340 115 F C 1.014 176.899 175.800 0.142 0.000 1.105 115 F CA 0.119 58.175 58.000 0.094 0.000 1.124 115 F CB 1.608 40.647 39.000 0.065 0.000 1.145 115 F HN 0.420 nan 8.300 nan 0.000 0.505 116 S N 1.046 116.918 115.700 0.286 0.000 2.690 116 S HA 0.407 4.893 4.470 0.027 0.000 0.291 116 S C 1.226 175.948 174.600 0.203 0.000 1.138 116 S CA -0.109 58.248 58.200 0.262 0.000 1.013 116 S CB 1.521 64.852 63.200 0.217 0.000 1.053 116 S HN 0.761 nan 8.310 nan 0.000 0.539 117 E N 0.535 120.839 120.200 0.174 0.000 2.333 117 E HA -0.164 4.202 4.350 0.027 0.000 0.198 117 E C 0.857 177.518 176.600 0.103 0.000 1.007 117 E CA 1.628 58.099 56.400 0.119 0.000 0.845 117 E CB -0.946 28.818 29.700 0.107 0.000 0.766 117 E HN 0.712 nan 8.360 nan 0.000 0.507 118 D N -1.113 119.357 120.400 0.116 0.000 2.264 118 D HA 0.197 4.853 4.640 0.027 0.000 0.208 118 D C 1.628 177.980 176.300 0.087 0.000 0.966 118 D CA 1.382 55.438 54.000 0.093 0.000 0.864 118 D CB 0.148 41.002 40.800 0.090 0.000 0.933 118 D HN 0.657 nan 8.370 nan 0.000 0.499 119 G N -0.675 108.192 108.800 0.112 0.000 2.194 119 G HA2 -0.262 3.714 3.960 0.027 0.000 0.236 119 G HA3 -0.262 3.714 3.960 0.027 0.000 0.236 119 G C 0.574 175.570 174.900 0.160 0.000 0.987 119 G CA 0.293 45.467 45.100 0.123 0.000 0.635 119 G HN 0.358 nan 8.290 nan 0.000 0.520 120 T N 0.656 115.286 114.554 0.127 0.000 2.898 120 T HA 0.532 4.898 4.350 0.027 0.000 0.301 120 T C 0.233 174.969 174.700 0.061 0.000 1.049 120 T CA 0.825 62.975 62.100 0.083 0.000 1.095 120 T CB 1.792 70.687 68.868 0.046 0.000 0.976 120 T HN 0.789 nan 8.240 nan 0.000 0.539 121 S N 1.655 117.327 115.700 -0.047 0.000 2.614 121 S HA 0.537 5.023 4.470 0.027 0.000 0.288 121 S C -1.264 173.205 174.600 -0.219 0.000 1.137 121 S CA -1.027 57.013 58.200 -0.266 0.000 0.992 121 S CB 0.431 63.361 63.200 -0.450 0.000 1.026 121 S HN 0.711 nan 8.310 nan 0.000 0.486 122 K N 2.900 123.152 120.400 -0.246 0.000 2.378 122 K HA 0.552 4.889 4.320 0.027 0.000 0.252 122 K C -1.269 175.214 176.600 -0.196 0.000 0.931 122 K CA -0.795 55.379 56.287 -0.187 0.000 0.794 122 K CB 1.335 33.740 32.500 -0.159 0.000 1.181 122 K HN 0.334 nan 8.250 nan 0.000 0.425 123 V N 2.681 122.507 119.914 -0.147 0.000 2.385 123 V HA 0.215 4.352 4.120 0.027 0.000 0.269 123 V C -0.215 175.815 176.094 -0.105 0.000 1.043 123 V CA -0.707 61.523 62.300 -0.117 0.000 0.906 123 V CB 1.160 32.934 31.823 -0.083 0.000 0.995 123 V HN 0.539 nan 8.190 nan 0.000 0.467 124 V N 4.051 123.900 119.914 -0.108 0.000 2.555 124 V HA 0.409 4.545 4.120 0.027 0.000 0.302 124 V C 0.146 176.192 176.094 -0.080 0.000 1.038 124 V CA -0.844 61.392 62.300 -0.108 0.000 0.887 124 V CB 1.989 33.722 31.823 -0.149 0.000 0.991 124 V HN 0.870 nan 8.190 nan 0.000 0.434 125 E N 4.156 124.316 120.200 -0.066 0.000 2.052 125 E HA 0.272 4.639 4.350 0.027 0.000 0.283 125 E C -1.116 175.453 176.600 -0.051 0.000 1.071 125 E CA -0.489 55.882 56.400 -0.048 0.000 0.851 125 E CB 0.565 30.242 29.700 -0.037 0.000 1.066 125 E HN 0.416 nan 8.360 nan 0.000 0.396 126 I N 5.106 125.647 120.570 -0.048 0.000 2.437 126 I HA 0.273 4.459 4.170 0.027 0.000 0.298 126 I C 0.437 176.536 176.117 -0.030 0.000 0.984 126 I CA -0.793 60.477 61.300 -0.051 0.000 1.214 126 I CB 1.072 39.033 38.000 -0.064 0.000 1.365 126 I HN 0.499 nan 8.210 nan 0.000 0.469 127 L N 3.621 124.827 121.223 -0.028 0.000 2.379 127 L HA 0.427 4.784 4.340 0.027 0.000 0.269 127 L C 1.533 178.397 176.870 -0.009 0.000 1.084 127 L CA -0.383 54.447 54.840 -0.016 0.000 0.802 127 L CB 1.214 43.264 42.059 -0.015 0.000 1.175 127 L HN 0.751 nan 8.230 nan 0.000 0.448 128 A N 0.671 123.492 122.820 0.001 0.000 2.178 128 A HA -0.157 4.179 4.320 0.027 0.000 0.218 128 A C 1.146 178.738 177.584 0.013 0.000 1.157 128 A CA 1.592 53.636 52.037 0.011 0.000 0.689 128 A CB -0.677 18.333 19.000 0.017 0.000 0.787 128 A HN 0.895 nan 8.150 nan 0.000 0.465 129 D N -2.218 118.186 120.400 0.007 0.000 2.440 129 D HA 0.209 4.866 4.640 0.027 0.000 0.216 129 D C 0.335 176.637 176.300 0.003 0.000 1.150 129 D CA -0.190 53.816 54.000 0.011 0.000 0.832 129 D CB -0.459 40.348 40.800 0.011 0.000 0.992 129 D HN 0.330 nan 8.370 nan 0.000 0.502 130 M N 1.735 121.329 119.600 -0.010 0.000 2.200 130 M HA 0.186 4.683 4.480 0.027 0.000 0.355 130 M C 0.251 176.536 176.300 -0.025 0.000 1.283 130 M CA -0.073 55.212 55.300 -0.025 0.000 1.124 130 M CB 1.175 33.747 32.600 -0.046 0.000 1.625 130 M HN 0.070 nan 8.290 nan 0.000 0.463 131 T N 0.621 115.164 114.554 -0.018 0.000 2.849 131 T HA 0.453 4.820 4.350 0.027 0.000 0.284 131 T C 1.191 175.865 174.700 -0.043 0.000 1.004 131 T CA -0.435 61.656 62.100 -0.015 0.000 1.021 131 T CB 1.308 70.186 68.868 0.016 0.000 1.013 131 T HN 0.715 nan 8.240 nan 0.000 0.527 132 A N 1.529 124.318 122.820 -0.053 0.000 1.948 132 A HA -0.179 4.157 4.320 0.027 0.000 0.220 132 A C 2.427 180.000 177.584 -0.020 0.000 1.177 132 A CA 2.104 54.105 52.037 -0.060 0.000 0.636 132 A CB -0.936 18.032 19.000 -0.053 0.000 0.815 132 A HN 1.016 nan 8.150 nan 0.000 0.449 133 R N -0.860 119.645 120.500 0.008 0.000 2.148 133 R HA -0.073 4.283 4.340 0.027 0.000 0.223 133 R C 0.993 177.300 176.300 0.011 0.000 1.088 133 R CA 1.510 57.632 56.100 0.036 0.000 0.985 133 R CB -0.421 29.912 30.300 0.054 0.000 0.880 133 R HN 0.315 nan 8.270 nan 0.000 0.451 134 D N 1.216 121.607 120.400 -0.015 0.000 2.117 134 D HA -0.131 4.526 4.640 0.027 0.000 0.198 134 D C 1.964 178.226 176.300 -0.064 0.000 0.982 134 D CA 0.948 54.927 54.000 -0.034 0.000 0.828 134 D CB -0.104 40.674 40.800 -0.036 0.000 0.967 134 D HN 0.226 nan 8.370 nan 0.000 0.464 135 L N 0.407 121.575 121.223 -0.092 0.000 2.027 135 L HA -0.182 4.174 4.340 0.027 0.000 0.206 135 L C 2.376 179.128 176.870 -0.196 0.000 1.074 135 L CA 1.043 55.788 54.840 -0.159 0.000 0.745 135 L CB -0.119 41.817 42.059 -0.204 0.000 0.898 135 L HN 0.116 nan 8.230 nan 0.000 0.433 136 C N -0.343 118.897 119.300 -0.101 0.000 2.398 136 C HA -0.217 4.259 4.460 0.027 0.000 0.276 136 C C 2.736 177.703 174.990 -0.038 0.000 1.222 136 C CA 0.877 59.891 59.018 -0.007 0.000 1.746 136 C CB -0.950 26.927 27.740 0.228 0.000 2.039 136 C HN 0.566 nan 8.230 nan 0.000 0.470 137 Q N -0.277 119.521 119.800 -0.004 0.000 2.084 137 Q HA -0.190 4.167 4.340 0.027 0.000 0.202 137 Q C 2.192 178.184 176.000 -0.013 0.000 0.978 137 Q CA 1.184 56.993 55.803 0.010 0.000 0.844 137 Q CB -0.379 28.364 28.738 0.008 0.000 0.898 137 Q HN 0.596 nan 8.270 nan 0.000 0.426 138 L N 0.558 121.745 121.223 -0.059 0.000 2.131 138 L HA -0.156 4.201 4.340 0.027 0.000 0.210 138 L C 1.817 178.618 176.870 -0.115 0.000 1.092 138 L CA 1.517 56.332 54.840 -0.042 0.000 0.759 138 L CB -0.157 41.853 42.059 -0.082 0.000 0.903 138 L HN 0.169 nan 8.230 nan 0.000 0.435 139 L N -2.008 119.043 121.223 -0.287 0.000 2.162 139 L HA -0.037 4.319 4.340 0.027 0.000 0.205 139 L C 2.607 179.271 176.870 -0.343 0.000 1.086 139 L CA 0.764 55.317 54.840 -0.479 0.000 0.778 139 L CB -0.897 40.498 42.059 -1.107 0.000 0.928 139 L HN 0.234 nan 8.230 nan 0.000 0.446 140 V N -0.778 118.997 119.914 -0.230 0.000 2.295 140 V HA -0.305 3.831 4.120 0.027 0.000 0.246 140 V C 1.562 177.661 176.094 0.009 0.000 1.049 140 V CA 1.637 63.871 62.300 -0.111 0.000 1.024 140 V CB -0.831 31.004 31.823 0.020 0.000 0.648 140 V HN 0.363 nan 8.190 nan 0.000 0.447 141 Y N 1.946 122.195 120.300 -0.086 0.000 2.525 141 Y HA 0.451 5.018 4.550 0.027 0.000 0.337 141 Y C 0.378 176.228 175.900 -0.082 0.000 1.248 141 Y CA 0.379 58.441 58.100 -0.063 0.000 1.882 141 Y CB -1.029 37.397 38.460 -0.056 0.000 1.811 141 Y HN 0.590 nan 8.280 nan 0.000 0.434 151 W N 2.159 123.334 121.300 -0.209 0.000 2.112 151 W HA 0.559 5.235 4.660 0.027 0.000 0.349 151 W C 0.719 177.181 176.519 -0.096 0.000 1.289 151 W CA 1.185 58.405 57.345 -0.209 0.000 1.256 151 W CB 0.846 30.259 29.460 -0.078 0.000 1.148 151 W HN 0.280 nan 8.180 nan 0.000 0.590 152 T N 2.376 117.055 114.554 0.210 0.000 2.932 152 T HA 0.526 4.893 4.350 0.027 0.000 0.318 152 T C -1.291 173.566 174.700 0.262 0.000 1.265 152 T CA -0.791 61.408 62.100 0.166 0.000 1.036 152 T CB 0.550 69.442 68.868 0.040 0.000 1.209 152 T HN 0.276 nan 8.240 nan 0.000 0.484 153 L N 3.372 124.726 121.223 0.219 0.000 2.325 153 L HA 0.772 5.128 4.340 0.027 0.000 0.279 153 L C -0.548 176.459 176.870 0.227 0.000 1.054 153 L CA -0.902 54.079 54.840 0.234 0.000 0.804 153 L CB 1.816 43.928 42.059 0.087 0.000 1.200 153 L HN 0.371 nan 8.230 nan 0.000 0.436 154 V N 1.936 122.033 119.914 0.304 0.000 2.540 154 V HA 0.229 4.365 4.120 0.027 0.000 0.302 154 V C -0.112 176.179 176.094 0.327 0.000 1.035 154 V CA -0.719 61.740 62.300 0.264 0.000 0.873 154 V CB 1.795 33.744 31.823 0.209 0.000 0.992 154 V HN 0.714 nan 8.190 nan 0.000 0.428 155 E N 3.172 123.511 120.200 0.232 0.000 1.893 155 E HA 0.191 4.558 4.350 0.027 0.000 0.269 155 E C -0.865 175.690 176.600 -0.075 0.000 1.129 155 E CA -0.394 56.045 56.400 0.066 0.000 0.904 155 E CB 0.174 29.991 29.700 0.195 0.000 1.077 155 E HN 0.780 nan 8.360 nan 0.000 0.407 156 H N 3.877 122.786 119.070 -0.269 0.000 2.556 156 H HA 0.180 4.753 4.556 0.028 0.000 0.310 156 H C -0.936 174.177 175.328 -0.357 0.000 1.057 156 H CA -0.513 55.410 56.048 -0.209 0.000 1.264 156 H CB 0.334 30.050 29.762 -0.078 0.000 1.404 156 H HN 0.433 nan 8.280 nan 0.000 0.462 157 H N 7.082 125.962 119.070 -0.318 0.000 2.691 157 H HA 0.137 4.709 4.556 0.028 0.000 0.281 157 H C -1.964 173.180 175.328 -0.307 0.000 1.121 157 H CA -2.292 53.625 56.048 -0.218 0.000 1.254 157 H CB 1.349 30.954 29.762 -0.261 0.000 1.390 157 H HN 0.684 nan 8.280 nan 0.000 0.491 158 P HA -0.181 nan 4.420 nan 0.000 0.215 158 P C 1.774 179.103 177.300 0.049 0.000 1.157 158 P CA 1.326 64.430 63.100 0.006 0.000 0.859 158 P CB 0.147 31.918 31.700 0.118 0.000 0.786 159 H N -0.100 118.953 119.070 -0.027 0.000 2.387 159 H HA -0.034 4.538 4.556 0.028 0.000 0.299 159 H C 1.699 177.009 175.328 -0.030 0.000 1.090 159 H CA 1.221 57.251 56.048 -0.031 0.000 1.332 159 H CB -1.452 28.293 29.762 -0.028 0.000 1.386 159 H HN 0.157 nan 8.280 nan 0.000 0.516 160 L N -0.010 120.847 121.223 -0.611 0.000 2.341 160 L HA 0.174 4.530 4.340 0.027 0.000 0.214 160 L C 1.504 178.326 176.870 -0.079 0.000 1.115 160 L CA 0.574 55.181 54.840 -0.389 0.000 0.820 160 L CB -0.142 41.571 42.059 -0.578 0.000 0.944 160 L HN 0.567 nan 8.230 nan 0.000 0.452 161 G N 1.194 109.940 108.800 -0.089 0.000 2.256 161 G HA2 -0.231 3.746 3.960 0.027 0.000 0.272 161 G HA3 -0.231 3.746 3.960 0.027 0.000 0.272 161 G C -0.592 174.305 174.900 -0.005 0.000 1.076 161 G CA -0.183 44.918 45.100 0.002 0.000 0.882 161 G HN 0.083 nan 8.290 nan 0.000 0.497 162 L N -0.089 121.082 121.223 -0.088 0.000 2.388 162 L HA 0.871 5.228 4.340 0.027 0.000 0.264 162 L C -0.023 176.887 176.870 0.066 0.000 0.998 162 L CA -1.072 53.761 54.840 -0.013 0.000 0.817 162 L CB 2.012 43.953 42.059 -0.197 0.000 1.338 162 L HN 0.602 nan 8.230 nan 0.000 0.414 163 E N 2.341 122.697 120.200 0.261 0.000 2.433 163 E HA 0.802 5.168 4.350 0.027 0.000 0.278 163 E C -1.353 175.445 176.600 0.330 0.000 0.976 163 E CA -1.147 55.442 56.400 0.314 0.000 0.793 163 E CB 2.834 32.679 29.700 0.242 0.000 1.311 163 E HN 0.467 nan 8.360 nan 0.000 0.460 164 R N 1.398 122.008 120.500 0.183 0.000 2.563 164 R HA 0.365 4.722 4.340 0.027 0.000 0.262 164 R C -1.688 174.622 176.300 0.016 0.000 1.128 164 R CA -0.601 55.469 56.100 -0.051 0.000 0.969 164 R CB 1.511 31.478 30.300 -0.556 0.000 1.251 164 R HN 0.779 nan 8.270 nan 0.000 0.442 165 C N 4.847 124.148 119.300 0.002 0.000 2.593 165 C HA 0.340 4.817 4.460 0.027 0.000 0.409 165 C C 0.747 175.728 174.990 -0.016 0.000 1.304 165 C CA -0.642 58.388 59.018 0.020 0.000 2.007 165 C CB -0.321 27.417 27.740 -0.004 0.000 2.614 165 C HN 0.569 nan 8.230 nan 0.000 0.585 166 L N 3.823 125.056 121.223 0.017 0.000 2.380 166 L HA 0.216 4.572 4.340 0.027 0.000 0.273 166 L C 0.664 177.474 176.870 -0.101 0.000 1.138 166 L CA -0.092 54.727 54.840 -0.035 0.000 0.832 166 L CB 0.172 42.234 42.059 0.005 0.000 1.124 166 L HN 0.613 nan 8.230 nan 0.000 0.454 167 E N 1.797 121.861 120.200 -0.228 0.000 2.415 167 E HA -0.040 4.326 4.350 0.027 0.000 0.262 167 E C 0.354 176.831 176.600 -0.206 0.000 1.038 167 E CA -0.165 56.083 56.400 -0.252 0.000 0.921 167 E CB 0.669 30.042 29.700 -0.545 0.000 0.950 167 E HN 0.443 nan 8.360 nan 0.000 0.438 168 D N 0.971 121.370 120.400 -0.001 0.000 2.190 168 D HA -0.192 4.464 4.640 0.027 0.000 0.200 168 D C 1.616 177.923 176.300 0.011 0.000 0.992 168 D CA 1.377 55.405 54.000 0.047 0.000 0.854 168 D CB -0.148 40.739 40.800 0.146 0.000 0.936 168 D HN 0.594 nan 8.370 nan 0.000 0.462 169 H N -0.070 119.008 119.070 0.013 0.000 2.548 169 H HA 0.196 4.768 4.556 0.027 0.000 0.268 169 H C 0.157 175.504 175.328 0.031 0.000 0.975 169 H CA 0.064 56.125 56.048 0.022 0.000 1.195 169 H CB -0.184 29.597 29.762 0.033 0.000 1.397 169 H HN 0.084 nan 8.280 nan 0.000 0.572 170 E N 1.357 121.282 120.200 -0.459 0.000 2.413 170 E HA 0.073 4.440 4.350 0.027 0.000 0.263 170 E C -0.656 175.912 176.600 -0.054 0.000 1.015 170 E CA -0.427 55.831 56.400 -0.238 0.000 0.916 170 E CB 1.013 30.578 29.700 -0.223 0.000 0.947 170 E HN 0.099 nan 8.360 nan 0.000 0.440 171 L N 4.175 125.409 121.223 0.019 0.000 2.315 171 L HA -0.022 4.334 4.340 0.027 0.000 0.283 171 L C 1.077 177.963 176.870 0.028 0.000 1.089 171 L CA 0.478 55.335 54.840 0.028 0.000 0.833 171 L CB 1.163 43.255 42.059 0.056 0.000 1.170 171 L HN 0.528 nan 8.230 nan 0.000 0.442 172 V N 4.595 124.499 119.914 -0.017 0.000 2.287 172 V HA -0.280 3.856 4.120 0.027 0.000 0.248 172 V C 2.106 178.233 176.094 0.055 0.000 1.053 172 V CA 1.736 64.006 62.300 -0.050 0.000 1.027 172 V CB -0.504 31.210 31.823 -0.182 0.000 0.646 172 V HN 0.708 nan 8.190 nan 0.000 0.447 173 V N -0.268 119.675 119.914 0.047 0.000 2.324 173 V HA -0.344 3.792 4.120 0.027 0.000 0.250 173 V C 2.566 178.727 176.094 0.112 0.000 1.060 173 V CA 2.186 64.535 62.300 0.081 0.000 1.042 173 V CB -0.748 31.106 31.823 0.052 0.000 0.650 173 V HN 0.624 nan 8.190 nan 0.000 0.450 174 Q N -0.599 119.263 119.800 0.105 0.000 2.020 174 Q HA -0.178 4.179 4.340 0.027 0.000 0.202 174 Q C 2.377 178.467 176.000 0.150 0.000 0.982 174 Q CA 1.957 57.828 55.803 0.114 0.000 0.838 174 Q CB -0.451 28.351 28.738 0.107 0.000 0.899 174 Q HN 0.566 nan 8.270 nan 0.000 0.423 175 V N 1.484 121.513 119.914 0.191 0.000 2.407 175 V HA -0.215 3.921 4.120 0.027 0.000 0.248 175 V C 2.280 178.540 176.094 0.277 0.000 1.055 175 V CA 1.637 64.090 62.300 0.255 0.000 1.049 175 V CB -0.549 31.473 31.823 0.331 0.000 0.662 175 V HN 0.352 nan 8.190 nan 0.000 0.455 176 E N 0.845 121.243 120.200 0.330 0.000 2.153 176 E HA -0.181 4.185 4.350 0.027 0.000 0.194 176 E C 2.409 179.106 176.600 0.163 0.000 0.988 176 E CA 1.617 58.196 56.400 0.299 0.000 0.811 176 E CB -0.075 29.836 29.700 0.351 0.000 0.746 176 E HN 0.760 nan 8.360 nan 0.000 0.466 177 S N -0.605 115.179 115.700 0.139 0.000 2.489 177 S HA -0.065 4.421 4.470 0.027 0.000 0.228 177 S C 1.776 176.429 174.600 0.088 0.000 0.995 177 S CA 1.162 59.421 58.200 0.098 0.000 0.934 177 S CB -0.373 62.878 63.200 0.085 0.000 0.771 177 S HN 0.211 nan 8.310 nan 0.000 0.522 178 T N -0.177 114.441 114.554 0.107 0.000 3.206 178 T HA 0.432 4.799 4.350 0.027 0.000 0.253 178 T C 0.375 175.135 174.700 0.100 0.000 1.042 178 T CA -0.511 61.646 62.100 0.095 0.000 0.931 178 T CB -0.389 68.547 68.868 0.114 0.000 1.029 178 T HN 0.187 nan 8.240 nan 0.000 0.564 179 M N 1.767 121.426 119.600 0.099 0.000 2.363 179 M HA 0.695 5.192 4.480 0.027 0.000 0.343 179 M C 0.499 176.844 176.300 0.076 0.000 1.165 179 M CA -0.809 54.560 55.300 0.116 0.000 1.046 179 M CB 1.407 34.032 32.600 0.042 0.000 1.648 179 M HN 0.245 nan 8.290 nan 0.000 0.452 180 A N 1.622 124.500 122.820 0.097 0.000 2.267 180 A HA 0.644 4.981 4.320 0.027 0.000 0.271 180 A C 1.410 178.982 177.584 -0.021 0.000 1.131 180 A CA 0.427 52.475 52.037 0.018 0.000 0.818 180 A CB -0.314 18.679 19.000 -0.011 0.000 1.118 180 A HN 1.055 nan 8.150 nan 0.000 0.501 181 S N -0.852 114.799 115.700 -0.081 0.000 2.353 181 S HA -0.000 4.486 4.470 0.027 0.000 0.222 181 S C 1.882 176.445 174.600 -0.063 0.000 1.035 181 S CA 2.537 60.698 58.200 -0.065 0.000 1.025 181 S CB -0.871 62.282 63.200 -0.078 0.000 0.902 181 S HN 1.264 nan 8.310 nan 0.000 0.440 182 E N 0.939 121.055 120.200 -0.141 0.000 2.347 182 E HA 0.297 4.664 4.350 0.027 0.000 0.196 182 E C 1.222 177.828 176.600 0.011 0.000 1.008 182 E CA 0.608 56.958 56.400 -0.084 0.000 0.852 182 E CB -0.776 28.832 29.700 -0.153 0.000 0.783 182 E HN 0.603 nan 8.360 nan 0.000 0.505 183 S N 0.674 116.402 115.700 0.046 0.000 2.568 183 S HA 0.392 4.879 4.470 0.027 0.000 0.282 183 S C 0.084 174.666 174.600 -0.031 0.000 1.338 183 S CA -0.028 58.194 58.200 0.036 0.000 1.045 183 S CB 0.688 63.931 63.200 0.071 0.000 0.873 183 S HN 0.510 nan 8.310 nan 0.000 0.516 184 K N 0.733 121.093 120.400 -0.066 0.000 2.435 184 K HA 0.485 4.822 4.320 0.027 0.000 0.251 184 K C -1.527 175.057 176.600 -0.026 0.000 0.954 184 K CA -0.611 55.700 56.287 0.038 0.000 0.820 184 K CB 1.249 33.734 32.500 -0.026 0.000 1.292 184 K HN 0.327 nan 8.250 nan 0.000 0.436 185 F N 2.212 122.323 119.950 0.269 0.000 2.405 185 F HA 0.358 4.901 4.527 0.027 0.000 0.355 185 F C 0.045 176.020 175.800 0.291 0.000 1.121 185 F CA -0.627 57.502 58.000 0.215 0.000 1.112 185 F CB 0.575 39.662 39.000 0.145 0.000 1.126 185 F HN 0.111 nan 8.300 nan 0.000 0.481 186 L N 3.658 125.138 121.223 0.429 0.000 2.352 186 L HA 0.467 4.823 4.340 0.027 0.000 0.269 186 L C -0.986 176.120 176.870 0.393 0.000 1.034 186 L CA -0.904 54.144 54.840 0.346 0.000 0.806 186 L CB 1.535 43.700 42.059 0.178 0.000 1.244 186 L HN 0.426 nan 8.230 nan 0.000 0.447 187 F N 3.380 123.437 119.950 0.179 0.000 2.646 187 F HA 0.487 5.031 4.527 0.027 0.000 0.364 187 F C -0.199 175.768 175.800 0.278 0.000 1.137 187 F CA -0.629 57.469 58.000 0.163 0.000 1.085 187 F CB 0.314 39.337 39.000 0.038 0.000 1.331 187 F HN 0.463 nan 8.300 nan 0.000 0.472 188 R N 3.070 123.578 120.500 0.014 0.000 2.922 188 R HA 0.631 4.988 4.340 0.027 0.000 0.256 188 R C -1.161 175.063 176.300 -0.128 0.000 1.138 188 R CA -1.246 54.856 56.100 0.002 0.000 0.995 188 R CB 1.340 31.656 30.300 0.026 0.000 1.226 188 R HN 0.171 nan 8.270 nan 0.000 0.481 189 K N 1.210 121.407 120.400 -0.338 0.000 2.174 189 K HA 0.200 4.536 4.320 0.027 0.000 0.275 189 K C -0.903 175.497 176.600 -0.333 0.000 1.015 189 K CA -0.318 55.614 56.287 -0.591 0.000 0.933 189 K CB 1.050 33.133 32.500 -0.694 0.000 1.025 189 K HN 0.715 nan 8.250 nan 0.000 0.463 190 N N 2.518 120.963 118.700 -0.424 0.000 2.558 190 N HA 0.155 4.911 4.740 0.027 0.000 0.285 190 N C -0.725 174.592 175.510 -0.322 0.000 1.112 190 N CA -0.205 52.700 53.050 -0.243 0.000 0.857 190 N CB 0.570 38.968 38.487 -0.148 0.000 1.376 190 N HN 0.392 nan 8.380 nan 0.000 0.526 191 Y N 1.907 122.142 120.300 -0.107 0.000 2.461 191 Y HA 0.316 4.882 4.550 0.027 0.000 0.277 191 Y C 1.337 177.217 175.900 -0.034 0.000 1.182 191 Y CA 0.031 58.087 58.100 -0.074 0.000 1.276 191 Y CB 0.821 39.234 38.460 -0.078 0.000 1.087 191 Y HN 0.631 nan 8.280 nan 0.000 0.519 192 A N -0.810 122.042 122.820 0.053 0.000 2.631 192 A HA 0.225 4.562 4.320 0.027 0.000 0.294 192 A C 1.609 179.159 177.584 -0.058 0.000 1.156 192 A CA -0.339 51.720 52.037 0.036 0.000 0.963 192 A CB -0.075 18.956 19.000 0.053 0.000 1.202 192 A HN 0.228 nan 8.150 nan 0.000 0.523 193 K N -0.708 119.593 120.400 -0.165 0.000 2.152 193 K HA -0.129 4.207 4.320 0.027 0.000 0.206 193 K C -0.436 175.754 176.600 -0.683 0.000 1.048 193 K CA 1.516 57.505 56.287 -0.497 0.000 0.933 193 K CB -0.140 31.927 32.500 -0.722 0.000 0.721 193 K HN 0.664 nan 8.250 nan 0.000 0.447 194 Y N -0.285 120.084 120.300 0.115 0.000 2.614 194 Y HA 0.188 4.754 4.550 0.027 0.000 0.296 194 Y C 0.541 176.403 175.900 -0.063 0.000 0.942 194 Y CA -0.606 57.560 58.100 0.111 0.000 1.111 194 Y CB 0.611 39.313 38.460 0.403 0.000 1.182 194 Y HN -0.103 nan 8.280 nan 0.000 0.624 195 E N 0.232 120.407 120.200 -0.042 0.000 2.153 195 E HA -0.191 4.175 4.350 0.027 0.000 0.194 195 E C 1.804 178.205 176.600 -0.332 0.000 0.988 195 E CA 0.961 57.325 56.400 -0.060 0.000 0.811 195 E CB -0.142 29.626 29.700 0.114 0.000 0.746 195 E HN 0.632 nan 8.360 nan 0.000 0.466 196 F N 0.504 119.830 119.950 -1.040 0.000 2.134 196 F HA -0.166 4.378 4.527 0.030 0.000 0.299 196 F C 1.942 177.336 175.800 -0.676 0.000 1.097 196 F CA 1.248 58.436 58.000 -1.353 0.000 1.264 196 F CB -0.451 37.518 39.000 -1.719 0.000 1.001 196 F HN -0.088 nan 8.300 nan 0.000 0.479 197 F N 0.679 120.269 119.950 -0.600 0.000 2.234 197 F HA -0.089 4.454 4.527 0.028 0.000 0.299 197 F C 2.238 177.671 175.800 -0.610 0.000 1.087 197 F CA 0.969 58.508 58.000 -0.769 0.000 1.340 197 F CB -0.403 37.917 39.000 -1.133 0.000 1.031 197 F HN -0.128 nan 8.300 nan 0.000 0.500 198 K N 0.088 120.355 120.400 -0.223 0.000 2.148 198 K HA -0.070 4.266 4.320 0.027 0.000 0.204 198 K C 0.723 177.291 176.600 -0.052 0.000 1.050 198 K CA 1.289 57.559 56.287 -0.028 0.000 0.942 198 K CB -0.425 32.117 32.500 0.071 0.000 0.724 198 K HN 0.343 nan 8.250 nan 0.000 0.446 199 N N 1.179 119.800 118.700 -0.132 0.000 2.716 199 N HA 0.108 4.865 4.740 0.027 0.000 0.245 199 N C -2.373 173.039 175.510 -0.163 0.000 1.495 199 N CA -1.062 51.936 53.050 -0.086 0.000 0.759 199 N CB 0.433 38.926 38.487 0.010 0.000 1.261 199 N HN -0.146 nan 8.380 nan 0.000 0.515 200 P HA -0.101 nan 4.420 nan 0.000 0.217 200 P C 2.015 179.315 177.300 -0.001 0.000 1.151 200 P CA 1.916 64.679 63.100 -0.561 0.000 0.828 200 P CB 0.003 31.253 31.700 -0.750 0.000 0.788 201 M N -0.953 118.665 119.600 0.030 0.000 2.549 201 M HA 0.024 4.521 4.480 0.027 0.000 0.260 201 M C 1.647 178.037 176.300 0.150 0.000 1.076 201 M CA 2.309 57.679 55.300 0.117 0.000 1.090 201 M CB -2.273 30.368 32.600 0.068 0.000 1.418 201 M HN 0.310 nan 8.290 nan 0.000 0.486 202 N N -1.644 117.138 118.700 0.137 0.000 2.305 202 N HA 0.408 5.165 4.740 0.027 0.000 0.248 202 N C 0.998 176.587 175.510 0.132 0.000 1.290 202 N CA 0.381 53.504 53.050 0.122 0.000 0.873 202 N CB -0.463 38.066 38.487 0.070 0.000 1.261 202 N HN 0.606 nan 8.380 nan 0.000 0.504 203 F N 0.015 119.978 119.950 0.021 0.000 2.219 203 F HA 0.485 5.028 4.527 0.026 0.000 0.294 203 F C -0.042 175.642 175.800 -0.194 0.000 1.086 203 F CA 0.203 58.133 58.000 -0.117 0.000 1.330 203 F CB 0.209 39.116 39.000 -0.155 0.000 1.047 203 F HN 0.140 nan 8.300 nan 0.000 0.495 204 F N 2.942 122.971 119.950 0.132 0.000 2.404 204 F HA 0.347 4.892 4.527 0.030 0.000 0.345 204 F C -1.548 174.217 175.800 -0.058 0.000 1.110 204 F CA -2.494 55.489 58.000 -0.029 0.000 1.130 204 F CB -0.120 38.932 39.000 0.086 0.000 1.129 204 F HN -0.121 nan 8.300 nan 0.000 0.500 205 P HA 0.076 nan 4.420 nan 0.000 0.270 205 P C -0.424 176.908 177.300 0.055 0.000 1.227 205 P CA -0.228 62.887 63.100 0.025 0.000 0.788 205 P CB 0.207 31.902 31.700 -0.008 0.000 0.926 206 E N 0.003 120.228 120.200 0.042 0.000 2.558 206 E HA 0.289 4.656 4.350 0.027 0.000 0.255 206 E C 1.160 177.775 176.600 0.024 0.000 0.968 206 E CA 0.696 57.121 56.400 0.042 0.000 0.939 206 E CB -1.460 28.262 29.700 0.037 0.000 0.921 206 E HN 0.677 nan 8.360 nan 0.000 0.477 207 Q N 0.345 120.153 119.800 0.013 0.000 2.439 207 Q HA -0.327 4.029 4.340 0.027 0.000 0.247 207 Q C 1.375 177.333 176.000 -0.071 0.000 0.899 207 Q CA 2.456 58.246 55.803 -0.021 0.000 1.201 207 Q CB -2.929 25.810 28.738 0.001 0.000 1.608 207 Q HN 1.349 nan 8.270 nan 0.000 0.563 208 M N -0.903 118.637 119.600 -0.101 0.000 2.254 208 M HA 0.196 4.692 4.480 0.027 0.000 0.265 208 M C 0.197 176.267 176.300 -0.383 0.000 1.066 208 M CA 1.645 56.812 55.300 -0.221 0.000 1.123 208 M CB 0.631 33.104 32.600 -0.213 0.000 1.388 208 M HN 0.462 nan 8.290 nan 0.000 0.425 209 V N 1.589 121.279 119.914 -0.373 0.000 2.407 209 V HA 0.388 4.525 4.120 0.027 0.000 0.291 209 V C -0.060 175.737 176.094 -0.495 0.000 1.018 209 V CA -0.570 61.387 62.300 -0.572 0.000 0.842 209 V CB 1.347 32.752 31.823 -0.696 0.000 0.996 209 V HN 0.482 nan 8.190 nan 0.000 0.426 210 T N 0.565 114.730 114.554 -0.649 0.000 2.858 210 T HA 0.791 5.157 4.350 0.027 0.000 0.285 210 T C -1.313 172.841 174.700 -0.910 0.000 1.052 210 T CA -0.793 60.986 62.100 -0.534 0.000 1.009 210 T CB 2.020 70.746 68.868 -0.236 0.000 1.241 210 T HN 0.419 nan 8.240 nan 0.000 0.542 211 W N -0.147 121.061 121.300 -0.153 0.000 2.936 211 W HA 0.739 5.417 4.660 0.031 0.000 0.338 211 W C 0.315 176.768 176.519 -0.111 0.000 1.121 211 W CA -0.671 56.580 57.345 -0.156 0.000 1.209 211 W CB 2.298 31.661 29.460 -0.161 0.000 1.420 211 W HN 0.891 nan 8.180 nan 0.000 0.516 212 S N 0.223 115.995 115.700 0.120 0.000 2.776 212 S HA 0.280 4.766 4.470 0.027 0.000 0.306 212 S C 0.144 174.780 174.600 0.060 0.000 1.114 212 S CA -0.224 58.006 58.200 0.049 0.000 0.973 212 S CB 0.701 63.897 63.200 -0.006 0.000 1.250 212 S HN 0.535 nan 8.310 nan 0.000 0.549 213 Q N 0.093 119.908 119.800 0.026 0.000 2.374 213 Q HA -0.207 4.149 4.340 0.027 0.000 0.281 213 Q C -0.664 175.344 176.000 0.014 0.000 1.154 213 Q CA 1.050 56.863 55.803 0.017 0.000 0.926 213 Q CB -1.891 26.856 28.738 0.016 0.000 1.308 213 Q HN 0.635 nan 8.270 nan 0.000 0.520 214 Q N -0.401 119.411 119.800 0.019 0.000 2.278 214 Q HA 0.578 4.934 4.340 0.027 0.000 0.257 214 Q C 0.548 176.546 176.000 -0.003 0.000 0.928 214 Q CA 0.358 56.163 55.803 0.004 0.000 0.932 214 Q CB 1.169 29.916 28.738 0.015 0.000 1.221 214 Q HN 0.438 nan 8.270 nan 0.000 0.434 223 L N 1.112 122.490 121.223 0.258 0.000 1.989 223 L HA -0.171 4.185 4.340 0.027 0.000 0.211 223 L C 2.390 179.341 176.870 0.135 0.000 1.071 223 L CA 2.837 57.849 54.840 0.286 0.000 0.749 223 L CB -0.785 41.310 42.059 0.059 0.000 0.890 223 L HN 0.626 nan 8.230 nan 0.000 0.431 224 Q N -0.747 119.036 119.800 -0.027 0.000 2.077 224 Q HA -0.261 4.096 4.340 0.027 0.000 0.206 224 Q C 1.951 177.859 176.000 -0.152 0.000 0.989 224 Q CA 2.091 57.837 55.803 -0.096 0.000 0.853 224 Q CB -0.123 28.539 28.738 -0.127 0.000 0.907 224 Q HN 0.624 nan 8.270 nan 0.000 0.418 225 N N -0.131 118.354 118.700 -0.358 0.000 2.084 225 N HA -0.135 4.621 4.740 0.027 0.000 0.190 225 N C 1.581 176.893 175.510 -0.329 0.000 1.030 225 N CA 1.205 53.843 53.050 -0.687 0.000 0.849 225 N CB -0.564 36.798 38.487 -1.875 0.000 1.012 225 N HN 0.264 nan 8.380 nan 0.000 0.423 226 F N 1.087 121.034 119.950 -0.005 0.000 2.216 226 F HA -0.020 4.523 4.527 0.027 0.000 0.300 226 F C 1.992 177.878 175.800 0.143 0.000 1.085 226 F CA 0.634 58.767 58.000 0.222 0.000 1.326 226 F CB 0.008 39.150 39.000 0.237 0.000 1.027 226 F HN -0.012 nan 8.300 nan 0.000 0.497 227 L N -0.852 120.526 121.223 0.258 0.000 2.509 227 L HA -0.006 4.350 4.340 0.027 0.000 0.222 227 L C 0.434 177.363 176.870 0.098 0.000 1.123 227 L CA 0.011 54.952 54.840 0.169 0.000 0.856 227 L CB -0.552 41.550 42.059 0.072 0.000 0.985 227 L HN -0.004 nan 8.230 nan 0.000 0.456 228 N N 0.476 119.209 118.700 0.054 0.000 2.406 228 N HA -0.018 4.738 4.740 0.027 0.000 0.251 228 N C 1.051 176.595 175.510 0.057 0.000 1.069 228 N CA 0.062 53.127 53.050 0.025 0.000 0.947 228 N CB 1.203 39.667 38.487 -0.038 0.000 1.111 228 N HN 0.035 nan 8.380 nan 0.000 0.497 229 S N 1.469 117.208 115.700 0.065 0.000 2.603 229 S HA -0.034 4.452 4.470 0.027 0.000 0.229 229 S C 1.121 175.756 174.600 0.059 0.000 0.972 229 S CA 0.349 58.594 58.200 0.076 0.000 0.935 229 S CB -0.054 63.189 63.200 0.071 0.000 0.769 229 S HN 0.398 nan 8.310 nan 0.000 0.536 230 S N 1.784 117.508 115.700 0.041 0.000 2.548 230 S HA 0.191 4.678 4.470 0.027 0.000 0.215 230 S C 1.008 175.630 174.600 0.036 0.000 0.976 230 S CA 0.173 58.392 58.200 0.032 0.000 0.908 230 S CB -0.025 63.185 63.200 0.016 0.000 0.781 230 S HN 0.811 nan 8.310 nan 0.000 0.519 231 S N 1.384 117.112 115.700 0.046 0.000 2.584 231 S HA 0.259 4.746 4.470 0.027 0.000 0.270 231 S C 0.061 174.739 174.600 0.129 0.000 1.346 231 S CA -0.500 57.746 58.200 0.078 0.000 1.018 231 S CB 0.719 63.962 63.200 0.073 0.000 0.899 231 S HN 0.058 nan 8.310 nan 0.000 0.542 232 S N 3.493 119.294 115.700 0.169 0.000 2.457 232 S HA 0.358 4.845 4.470 0.027 0.000 0.216 232 S C -2.423 172.189 174.600 0.021 0.000 1.392 232 S CA -1.041 57.212 58.200 0.088 0.000 1.102 232 S CB 0.368 63.593 63.200 0.041 0.000 1.114 232 S HN 0.659 nan 8.310 nan 0.000 0.484 233 P HA 0.178 nan 4.420 nan 0.000 0.269 233 P C -0.745 176.225 177.300 -0.550 0.000 1.209 233 P CA -0.118 62.561 63.100 -0.701 0.000 0.776 233 P CB 0.705 32.047 31.700 -0.598 0.000 0.876 234 E N 2.112 121.858 120.200 -0.757 0.000 2.255 234 E HA 0.442 4.808 4.350 0.027 0.000 0.256 234 E C -0.838 175.427 176.600 -0.558 0.000 0.887 234 E CA -0.549 55.556 56.400 -0.492 0.000 0.782 234 E CB 1.122 30.596 29.700 -0.376 0.000 1.214 234 E HN 0.330 nan 8.360 nan 0.000 0.417 235 I N 2.639 122.937 120.570 -0.453 0.000 2.406 235 I HA 0.252 4.439 4.170 0.027 0.000 0.290 235 I C -0.484 175.387 176.117 -0.410 0.000 0.999 235 I CA -0.483 60.483 61.300 -0.555 0.000 1.124 235 I CB 1.556 39.141 38.000 -0.691 0.000 1.289 235 I HN 0.338 nan 8.210 nan 0.000 0.441 236 Q N 3.458 122.994 119.800 -0.439 0.000 2.397 236 Q HA 0.927 5.283 4.340 0.027 0.000 0.275 236 Q C -0.377 175.455 176.000 -0.281 0.000 1.090 236 Q CA -0.778 54.821 55.803 -0.340 0.000 0.809 236 Q CB 2.701 31.303 28.738 -0.227 0.000 1.362 236 Q HN 0.897 nan 8.270 nan 0.000 0.431 237 G N 0.328 108.902 108.800 -0.376 0.000 2.340 237 G HA2 0.294 4.270 3.960 0.027 0.000 0.300 237 G HA3 0.294 4.270 3.960 0.027 0.000 0.300 237 G C -1.732 173.070 174.900 -0.163 0.000 1.488 237 G CA -1.020 44.028 45.100 -0.086 0.000 0.878 237 G HN 0.323 nan 8.290 nan 0.000 0.618 238 F N 0.006 120.056 119.950 0.166 0.000 2.443 238 F HA 0.702 5.247 4.527 0.031 0.000 0.353 238 F C 0.934 176.757 175.800 0.039 0.000 1.101 238 F CA 0.118 58.183 58.000 0.108 0.000 1.226 238 F CB 1.043 40.115 39.000 0.120 0.000 1.140 238 F HN 0.211 nan 8.300 nan 0.000 0.557 239 L N 2.479 123.782 121.223 0.134 0.000 2.466 239 L HA 0.346 4.703 4.340 0.027 0.000 0.258 239 L C -1.085 175.811 176.870 0.042 0.000 0.973 239 L CA -1.103 53.755 54.840 0.031 0.000 0.826 239 L CB 2.213 44.152 42.059 -0.200 0.000 1.372 239 L HN 0.506 nan 8.230 nan 0.000 0.409 240 H N 0.807 119.952 119.070 0.126 0.000 2.767 240 H HA 0.352 4.925 4.556 0.028 0.000 0.316 240 H C -0.581 174.962 175.328 0.359 0.000 1.059 240 H CA 0.049 56.237 56.048 0.235 0.000 1.461 240 H CB 0.994 30.852 29.762 0.160 0.000 1.475 240 H HN 0.096 nan 8.280 nan 0.000 0.531 241 V N 4.415 124.557 119.914 0.381 0.000 2.409 241 V HA 0.181 4.317 4.120 0.027 0.000 0.291 241 V C 0.199 176.251 176.094 -0.071 0.000 1.020 241 V CA -1.037 61.347 62.300 0.140 0.000 0.848 241 V CB 1.429 33.264 31.823 0.020 0.000 0.990 241 V HN 0.678 nan 8.190 nan 0.000 0.430 242 K N 3.604 123.634 120.400 -0.615 0.000 2.218 242 K HA 0.316 4.652 4.320 0.027 0.000 0.276 242 K C 0.089 176.365 176.600 -0.540 0.000 1.022 242 K CA -0.410 55.205 56.287 -1.121 0.000 0.946 242 K CB 0.972 32.370 32.500 -1.836 0.000 1.000 242 K HN 0.776 nan 8.250 nan 0.000 0.468 243 E N 3.167 123.118 120.200 -0.414 0.000 2.354 243 E HA 0.032 4.398 4.350 0.027 0.000 0.269 243 E C -0.472 175.989 176.600 -0.231 0.000 1.036 243 E CA -0.757 55.499 56.400 -0.239 0.000 0.876 243 E CB 0.635 30.242 29.700 -0.155 0.000 1.009 243 E HN 0.364 nan 8.360 nan 0.000 0.416 244 L N 3.198 124.318 121.223 -0.172 0.000 2.640 244 L HA -0.032 4.324 4.340 0.027 0.000 0.280 244 L C 1.509 178.310 176.870 -0.115 0.000 1.229 244 L CA 1.995 56.748 54.840 -0.145 0.000 0.919 244 L CB -0.233 41.761 42.059 -0.109 0.000 1.168 244 L HN 0.916 nan 8.230 nan 0.000 0.496 245 G N 2.625 111.362 108.800 -0.105 0.000 2.196 245 G HA2 -0.317 3.660 3.960 0.027 0.000 0.268 245 G HA3 -0.317 3.660 3.960 0.027 0.000 0.268 245 G C 0.488 175.359 174.900 -0.049 0.000 0.975 245 G CA 0.705 45.768 45.100 -0.062 0.000 0.648 245 G HN 0.551 nan 8.290 nan 0.000 0.538 246 K N -0.672 119.682 120.400 -0.077 0.000 2.375 246 K HA 0.725 5.061 4.320 0.027 0.000 0.249 246 K C 0.288 176.843 176.600 -0.075 0.000 0.942 246 K CA -0.225 56.028 56.287 -0.058 0.000 0.806 246 K CB 1.550 34.015 32.500 -0.059 0.000 1.227 246 K HN 0.200 nan 8.250 nan 0.000 0.430 247 K N 0.824 121.219 120.400 -0.008 0.000 3.216 247 K HA 0.106 4.443 4.320 0.027 0.000 0.277 247 K C -0.060 176.578 176.600 0.064 0.000 1.246 247 K CA -0.151 56.167 56.287 0.052 0.000 1.227 247 K CB -0.603 31.967 32.500 0.115 0.000 1.487 247 K HN 0.613 nan 8.250 nan 0.000 0.341 248 S N -0.928 114.722 115.700 -0.083 0.000 2.561 248 S HA 0.775 5.261 4.470 0.027 0.000 0.303 248 S C -1.035 173.499 174.600 -0.110 0.000 1.110 248 S CA -0.883 57.322 58.200 0.008 0.000 1.034 248 S CB 0.602 63.810 63.200 0.014 0.000 1.010 248 S HN 0.477 nan 8.310 nan 0.000 0.482 249 W N 1.221 122.548 121.300 0.046 0.000 2.647 249 W HA 0.762 5.439 4.660 0.029 0.000 0.353 249 W C 0.282 176.849 176.519 0.079 0.000 1.080 249 W CA -0.419 56.967 57.345 0.068 0.000 1.208 249 W CB 1.582 31.098 29.460 0.094 0.000 1.396 249 W HN 0.974 nan 8.180 nan 0.000 0.573 250 K N 1.649 122.240 120.400 0.319 0.000 2.535 250 K HA 0.483 4.820 4.320 0.027 0.000 0.251 250 K C -1.186 175.505 176.600 0.151 0.000 0.942 250 K CA -1.221 55.184 56.287 0.198 0.000 0.798 250 K CB 1.615 34.182 32.500 0.111 0.000 1.267 250 K HN 0.557 nan 8.250 nan 0.000 0.434 251 K N 2.084 122.506 120.400 0.037 0.000 2.379 251 K HA 0.564 4.900 4.320 0.027 0.000 0.284 251 K C -0.836 175.809 176.600 0.075 0.000 1.044 251 K CA -0.058 56.160 56.287 -0.117 0.000 0.974 251 K CB 0.034 32.348 32.500 -0.309 0.000 0.962 251 K HN 0.586 nan 8.250 nan 0.000 0.474 252 L N 4.015 125.332 121.223 0.156 0.000 2.393 252 L HA 0.315 4.672 4.340 0.027 0.000 0.260 252 L C -1.074 175.956 176.870 0.266 0.000 1.002 252 L CA -1.301 53.672 54.840 0.221 0.000 0.818 252 L CB 1.365 43.492 42.059 0.112 0.000 1.369 252 L HN 0.538 nan 8.230 nan 0.000 0.412 253 Y N 2.172 122.487 120.300 0.024 0.000 2.480 253 Y HA 0.388 4.950 4.550 0.020 0.000 0.341 253 Y C -0.393 175.437 175.900 -0.117 0.000 1.031 253 Y CA -0.012 57.902 58.100 -0.310 0.000 1.295 253 Y CB 0.779 38.976 38.460 -0.438 0.000 1.162 253 Y HN 0.174 nan 8.280 nan 0.000 0.523 254 V N 5.846 125.474 119.914 -0.476 0.000 2.513 254 V HA 0.385 4.522 4.120 0.027 0.000 0.299 254 V C -0.772 175.201 176.094 -0.202 0.000 1.035 254 V CA -0.822 61.327 62.300 -0.252 0.000 0.889 254 V CB 1.489 33.130 31.823 -0.303 0.000 0.988 254 V HN 0.873 nan 8.190 nan 0.000 0.440 255 C N 5.848 125.134 119.300 -0.023 0.000 2.383 255 C HA 0.508 4.985 4.460 0.027 0.000 0.330 255 C C -0.166 174.917 174.990 0.154 0.000 1.168 255 C CA -0.823 58.213 59.018 0.029 0.000 1.374 255 C CB 0.554 28.299 27.740 0.009 0.000 2.014 255 C HN 0.797 nan 8.230 nan 0.000 0.439 256 L N 4.092 125.381 121.223 0.111 0.000 2.289 256 L HA 0.676 5.032 4.340 0.027 0.000 0.285 256 L C -0.179 176.700 176.870 0.016 0.000 1.049 256 L CA 0.028 54.911 54.840 0.072 0.000 0.804 256 L CB 0.774 42.803 42.059 -0.049 0.000 1.195 256 L HN 0.768 nan 8.230 nan 0.000 0.428 257 R N 1.938 122.504 120.500 0.110 0.000 2.855 257 R HA 0.413 4.769 4.340 0.027 0.000 0.266 257 R C 0.726 177.076 176.300 0.083 0.000 1.034 257 R CA -0.680 55.458 56.100 0.064 0.000 0.944 257 R CB 1.245 31.609 30.300 0.106 0.000 1.219 257 R HN 0.449 nan 8.270 nan 0.000 0.474 258 R N -0.097 120.437 120.500 0.056 0.000 2.139 258 R HA -0.148 4.209 4.340 0.027 0.000 0.243 258 R C 1.275 177.623 176.300 0.080 0.000 1.145 258 R CA 2.039 58.179 56.100 0.066 0.000 0.976 258 R CB -0.240 30.095 30.300 0.058 0.000 0.866 258 R HN 0.664 nan 8.270 nan 0.000 0.449 259 S N -0.830 114.940 115.700 0.117 0.000 2.527 259 S HA 0.181 4.667 4.470 0.027 0.000 0.222 259 S C 0.850 175.486 174.600 0.062 0.000 0.985 259 S CA 0.199 58.472 58.200 0.122 0.000 0.921 259 S CB 0.735 64.047 63.200 0.186 0.000 0.772 259 S HN 0.510 nan 8.310 nan 0.000 0.529 260 G N 0.113 108.933 108.800 0.034 0.000 2.359 260 G HA2 0.348 4.325 3.960 0.027 0.000 0.293 260 G HA3 0.348 4.325 3.960 0.027 0.000 0.293 260 G C -2.164 172.625 174.900 -0.185 0.000 1.300 260 G CA -0.718 44.275 45.100 -0.179 0.000 0.888 260 G HN 0.466 nan 8.290 nan 0.000 0.541 261 L N 0.635 121.710 121.223 -0.248 0.000 2.287 261 L HA 0.846 5.203 4.340 0.027 0.000 0.287 261 L C -1.093 175.621 176.870 -0.261 0.000 1.022 261 L CA -0.759 54.025 54.840 -0.094 0.000 0.814 261 L CB 0.607 42.700 42.059 0.056 0.000 1.217 261 L HN 0.559 nan 8.230 nan 0.000 0.420 262 Y N 3.205 123.510 120.300 0.008 0.000 2.621 262 Y HA 0.709 5.251 4.550 -0.013 0.000 0.334 262 Y C 0.238 176.130 175.900 -0.014 0.000 1.074 262 Y CA -0.882 57.218 58.100 0.001 0.000 1.149 262 Y CB 1.532 39.995 38.460 0.006 0.000 1.302 262 Y HN 0.747 nan 8.280 nan 0.000 0.501 263 C N -1.239 118.166 119.300 0.176 0.000 2.802 263 C HA 0.804 5.281 4.460 0.027 0.000 0.307 263 C C -0.027 175.043 174.990 0.134 0.000 1.222 263 C CA -1.077 58.005 59.018 0.106 0.000 1.580 263 C CB 1.164 28.941 27.740 0.062 0.000 2.119 263 C HN 0.842 nan 8.230 nan 0.000 0.479 264 S N 0.597 116.384 115.700 0.145 0.000 2.548 264 S HA 0.448 4.935 4.470 0.027 0.000 0.277 264 S C 1.263 175.928 174.600 0.109 0.000 1.315 264 S CA 0.368 58.656 58.200 0.146 0.000 1.050 264 S CB 0.575 63.880 63.200 0.175 0.000 0.918 264 S HN 1.171 nan 8.310 nan 0.000 0.497 265 T N 1.412 116.025 114.554 0.099 0.000 3.086 265 T HA 0.324 4.690 4.350 0.027 0.000 0.250 265 T C 0.321 175.027 174.700 0.009 0.000 1.074 265 T CA -0.110 62.032 62.100 0.070 0.000 0.988 265 T CB -0.192 68.731 68.868 0.091 0.000 0.988 265 T HN 0.517 nan 8.240 nan 0.000 0.530 266 K N 0.759 121.127 120.400 -0.053 0.000 2.764 266 K HA 0.455 4.792 4.320 0.027 0.000 0.239 266 K C 0.910 177.427 176.600 -0.139 0.000 1.048 266 K CA 0.100 56.289 56.287 -0.163 0.000 1.057 266 K CB 0.445 32.675 32.500 -0.450 0.000 1.251 266 K HN 0.231 nan 8.250 nan 0.000 0.524 267 G N 2.012 110.779 108.800 -0.055 0.000 2.634 267 G HA2 -0.439 3.537 3.960 0.027 0.000 0.318 267 G HA3 -0.439 3.537 3.960 0.027 0.000 0.318 267 G C 0.517 175.340 174.900 -0.128 0.000 1.207 267 G CA 1.093 46.168 45.100 -0.041 0.000 0.987 267 G HN 0.715 nan 8.290 nan 0.000 0.547 268 T N -2.327 112.039 114.554 -0.314 0.000 3.215 268 T HA 0.598 4.965 4.350 0.027 0.000 0.271 268 T C 0.719 175.147 174.700 -0.453 0.000 1.012 268 T CA 1.125 62.741 62.100 -0.807 0.000 0.899 268 T CB 0.516 68.760 68.868 -1.040 0.000 1.089 268 T HN 1.237 nan 8.240 nan 0.000 0.552 269 S N 1.202 116.787 115.700 -0.193 0.000 2.465 269 S HA 0.543 5.029 4.470 0.027 0.000 0.280 269 S C 1.184 175.822 174.600 0.064 0.000 1.232 269 S CA -0.240 57.929 58.200 -0.052 0.000 1.066 269 S CB 0.084 63.251 63.200 -0.055 0.000 0.929 269 S HN 0.606 nan 8.310 nan 0.000 0.494 270 A N 4.576 127.436 122.820 0.066 0.000 2.370 270 A HA 0.605 4.941 4.320 0.027 0.000 0.238 270 A C 0.984 178.575 177.584 0.012 0.000 1.289 270 A CA 0.090 52.164 52.037 0.063 0.000 0.885 270 A CB -0.583 18.448 19.000 0.053 0.000 0.961 270 A HN 1.104 nan 8.150 nan 0.000 0.499 271 A N 0.848 123.706 122.820 0.063 0.000 2.511 271 A HA 0.455 4.791 4.320 0.027 0.000 0.242 271 A C -0.937 176.596 177.584 -0.086 0.000 1.069 271 A CA -0.787 51.245 52.037 -0.010 0.000 0.763 271 A CB 0.081 19.087 19.000 0.009 0.000 1.001 271 A HN 0.227 nan 8.150 nan 0.000 0.498 272 P HA -0.245 nan 4.420 nan 0.000 0.215 272 P C 1.374 178.588 177.300 -0.143 0.000 1.157 272 P CA 1.955 64.964 63.100 -0.152 0.000 0.874 272 P CB -0.046 31.576 31.700 -0.131 0.000 0.790 273 R N -1.102 119.270 120.500 -0.213 0.000 2.241 273 R HA -0.118 4.238 4.340 0.027 0.000 0.224 273 R C 1.187 177.341 176.300 -0.243 0.000 1.101 273 R CA 1.644 57.590 56.100 -0.257 0.000 0.995 273 R CB -1.531 28.552 30.300 -0.362 0.000 0.870 273 R HN 0.377 nan 8.270 nan 0.000 0.463 274 H N -0.573 118.487 119.070 -0.016 0.000 2.594 274 H HA 0.333 4.913 4.556 0.040 0.000 0.279 274 H C -0.366 174.969 175.328 0.012 0.000 1.042 274 H CA -0.629 55.419 56.048 -0.000 0.000 1.177 274 H CB 0.568 30.328 29.762 -0.004 0.000 1.524 274 H HN -0.002 nan 8.280 nan 0.000 0.537 275 L N 1.722 122.988 121.223 0.072 0.000 2.282 275 L HA 0.285 4.641 4.340 0.027 0.000 0.288 275 L C -0.214 176.747 176.870 0.152 0.000 1.033 275 L CA -0.372 54.511 54.840 0.072 0.000 0.807 275 L CB 1.751 43.733 42.059 -0.128 0.000 1.209 275 L HN 0.210 nan 8.230 nan 0.000 0.423 276 Q N 2.888 122.809 119.800 0.201 0.000 2.307 276 Q HA 0.361 4.718 4.340 0.027 0.000 0.262 276 Q C -0.991 175.138 176.000 0.215 0.000 0.961 276 Q CA -1.038 54.870 55.803 0.176 0.000 0.882 276 Q CB 2.004 30.803 28.738 0.103 0.000 1.264 276 Q HN 0.479 nan 8.270 nan 0.000 0.446 277 L N 5.090 126.403 121.223 0.150 0.000 2.418 277 L HA 0.088 4.445 4.340 0.027 0.000 0.274 277 L C -0.297 176.504 176.870 -0.115 0.000 1.135 277 L CA 0.778 55.553 54.840 -0.109 0.000 0.870 277 L CB 0.391 42.372 42.059 -0.129 0.000 1.154 277 L HN 0.907 nan 8.230 nan 0.000 0.462 278 L N 4.531 125.650 121.223 -0.174 0.000 2.347 278 L HA 0.451 4.807 4.340 0.027 0.000 0.196 278 L C 0.613 177.407 176.870 -0.126 0.000 1.072 278 L CA 0.469 55.241 54.840 -0.114 0.000 0.817 278 L CB -0.138 41.870 42.059 -0.085 0.000 1.029 278 L HN 0.749 nan 8.230 nan 0.000 0.478 279 A N -0.349 122.379 122.820 -0.153 0.000 2.374 279 A HA 0.344 4.681 4.320 0.027 0.000 0.305 279 A C -1.224 176.281 177.584 -0.132 0.000 1.053 279 A CA -0.592 51.375 52.037 -0.117 0.000 0.726 279 A CB 1.214 20.168 19.000 -0.077 0.000 1.229 279 A HN 0.102 nan 8.150 nan 0.000 0.431 280 D N 1.444 121.784 120.400 -0.099 0.000 2.382 280 D HA 0.231 4.887 4.640 0.027 0.000 0.240 280 D C 0.547 176.828 176.300 -0.032 0.000 1.146 280 D CA 0.045 54.003 54.000 -0.070 0.000 0.897 280 D CB 0.902 41.673 40.800 -0.048 0.000 1.197 280 D HN 0.479 nan 8.370 nan 0.000 0.432 281 L N 1.395 122.616 121.223 -0.004 0.000 2.609 281 L HA 0.175 4.531 4.340 0.027 0.000 0.230 281 L C 0.905 177.786 176.870 0.018 0.000 1.087 281 L CA -0.143 54.715 54.840 0.029 0.000 0.874 281 L CB 0.070 42.175 42.059 0.077 0.000 1.114 281 L HN 0.287 nan 8.230 nan 0.000 0.488 282 E N 1.514 121.720 120.200 0.009 0.000 2.452 282 E HA -0.116 4.251 4.350 0.027 0.000 0.261 282 E C -0.234 176.372 176.600 0.009 0.000 0.987 282 E CA 0.298 56.703 56.400 0.009 0.000 0.926 282 E CB 0.297 30.002 29.700 0.009 0.000 0.934 282 E HN 0.072 nan 8.360 nan 0.000 0.452 283 D N 1.246 121.654 120.400 0.013 0.000 2.697 283 D HA -0.173 4.483 4.640 0.027 0.000 0.238 283 D C -1.358 174.959 176.300 0.029 0.000 1.152 283 D CA 1.212 55.226 54.000 0.024 0.000 0.666 283 D CB -0.639 40.175 40.800 0.023 0.000 1.037 283 D HN 0.384 nan 8.370 nan 0.000 0.423 284 S N -0.691 115.027 115.700 0.031 0.000 2.671 284 S HA 0.752 5.239 4.470 0.027 0.000 0.277 284 S C -0.652 173.986 174.600 0.064 0.000 1.165 284 S CA -1.237 56.994 58.200 0.052 0.000 0.822 284 S CB 2.138 65.352 63.200 0.022 0.000 1.150 284 S HN 0.159 nan 8.310 nan 0.000 0.479 285 N N -0.398 118.378 118.700 0.126 0.000 2.416 285 N HA 0.514 5.270 4.740 0.027 0.000 0.276 285 N C -1.837 173.681 175.510 0.013 0.000 1.261 285 N CA -0.509 52.576 53.050 0.058 0.000 0.790 285 N CB 2.363 40.864 38.487 0.023 0.000 1.554 285 N HN 0.630 nan 8.380 nan 0.000 0.481 286 I N 1.446 121.923 120.570 -0.156 0.000 2.365 286 I HA 0.428 4.614 4.170 0.027 0.000 0.291 286 I C -1.213 174.750 176.117 -0.257 0.000 1.004 286 I CA -0.015 61.160 61.300 -0.209 0.000 1.311 286 I CB -0.052 37.764 38.000 -0.307 0.000 1.401 286 I HN 0.300 nan 8.210 nan 0.000 0.491 287 F N 5.020 124.924 119.950 -0.078 0.000 2.532 287 F HA 0.448 4.990 4.527 0.025 0.000 0.321 287 F C 0.510 176.308 175.800 -0.004 0.000 1.089 287 F CA -0.615 57.378 58.000 -0.012 0.000 0.926 287 F CB 1.849 40.843 39.000 -0.011 0.000 1.168 287 F HN 0.363 nan 8.300 nan 0.000 0.459 288 S N 2.363 118.178 115.700 0.192 0.000 2.548 288 S HA 0.357 4.844 4.470 0.027 0.000 0.277 288 S C -0.698 173.991 174.600 0.148 0.000 1.315 288 S CA -0.567 57.722 58.200 0.149 0.000 1.050 288 S CB 0.367 63.644 63.200 0.128 0.000 0.918 288 S HN 0.535 nan 8.310 nan 0.000 0.497 289 L N 6.977 128.264 121.223 0.108 0.000 2.295 289 L HA 0.391 4.748 4.340 0.027 0.000 0.288 289 L C 0.658 177.579 176.870 0.085 0.000 1.079 289 L CA 0.088 54.980 54.840 0.087 0.000 0.830 289 L CB 0.243 42.347 42.059 0.075 0.000 1.200 289 L HN 0.812 nan 8.230 nan 0.000 0.438 290 I N 2.336 122.958 120.570 0.086 0.000 2.703 290 I HA 0.171 4.357 4.170 0.027 0.000 0.259 290 I C 2.008 178.169 176.117 0.073 0.000 1.151 290 I CA 1.033 62.383 61.300 0.083 0.000 1.470 290 I CB -0.528 37.537 38.000 0.108 0.000 1.112 290 I HN 0.559 nan 8.210 nan 0.000 0.437 291 A N 1.591 124.467 122.820 0.092 0.000 1.865 291 A HA 0.241 4.578 4.320 0.027 0.000 0.217 291 A C 2.111 179.745 177.584 0.083 0.000 1.191 291 A CA 2.047 54.138 52.037 0.090 0.000 0.623 291 A CB -1.447 17.642 19.000 0.147 0.000 0.826 291 A HN 0.740 nan 8.150 nan 0.000 0.444 292 G N -0.897 107.979 108.800 0.128 0.000 2.561 292 G HA2 -0.387 3.589 3.960 0.027 0.000 0.289 292 G HA3 -0.387 3.589 3.960 0.027 0.000 0.289 292 G C 1.030 175.962 174.900 0.053 0.000 1.169 292 G CA 0.632 45.769 45.100 0.063 0.000 0.980 292 G HN 0.547 nan 8.290 nan 0.000 0.550 293 R N 0.985 121.470 120.500 -0.024 0.000 2.083 293 R HA -0.053 4.303 4.340 0.027 0.000 0.237 293 R C 2.980 179.270 176.300 -0.015 0.000 1.137 293 R CA 3.075 59.146 56.100 -0.049 0.000 0.951 293 R CB -1.301 28.955 30.300 -0.074 0.000 0.851 293 R HN 0.841 nan 8.270 nan 0.000 0.434 294 K N 1.474 121.864 120.400 -0.017 0.000 2.062 294 K HA -0.133 4.203 4.320 0.027 0.000 0.205 294 K C 1.988 178.556 176.600 -0.054 0.000 1.051 294 K CA 1.509 57.778 56.287 -0.030 0.000 0.941 294 K CB -0.613 31.866 32.500 -0.035 0.000 0.719 294 K HN 0.396 nan 8.250 nan 0.000 0.440 295 Q N -1.962 117.785 119.800 -0.090 0.000 2.096 295 Q HA -0.003 4.353 4.340 0.027 0.000 0.197 295 Q C 0.879 176.652 176.000 -0.379 0.000 0.964 295 Q CA 1.413 57.041 55.803 -0.292 0.000 0.838 295 Q CB 0.165 28.636 28.738 -0.445 0.000 0.906 295 Q HN 0.751 nan 8.270 nan 0.000 0.444 296 Y N -0.399 119.960 120.300 0.097 0.000 2.612 296 Y HA 0.257 4.824 4.550 0.029 0.000 0.250 296 Y C -0.014 176.081 175.900 0.325 0.000 1.175 296 Y CA -0.315 57.902 58.100 0.194 0.000 1.205 296 Y CB 0.522 39.142 38.460 0.266 0.000 1.201 296 Y HN 0.137 nan 8.280 nan 0.000 0.532 297 N N 1.120 119.974 118.700 0.257 0.000 2.727 297 N HA -0.207 4.550 4.740 0.027 0.000 0.249 297 N C -0.289 175.235 175.510 0.023 0.000 1.048 297 N CA 0.535 53.682 53.050 0.162 0.000 0.714 297 N CB -0.900 37.703 38.487 0.195 0.000 0.959 297 N HN 0.390 nan 8.380 nan 0.000 0.544 298 A N 0.268 123.039 122.820 -0.082 0.000 2.477 298 A HA 0.371 4.707 4.320 0.027 0.000 0.246 298 A C -0.714 176.452 177.584 -0.695 0.000 1.078 298 A CA -0.574 51.095 52.037 -0.614 0.000 0.770 298 A CB 0.386 19.208 19.000 -0.296 0.000 1.011 298 A HN 0.291 nan 8.150 nan 0.000 0.494 299 P HA -0.013 nan 4.420 nan 0.000 0.221 299 P C 0.663 177.649 177.300 -0.523 0.000 1.150 299 P CA 1.823 64.469 63.100 -0.756 0.000 0.800 299 P CB 0.069 31.086 31.700 -1.138 0.000 0.787 300 T N -5.634 108.633 114.554 -0.477 0.000 2.838 300 T HA 0.323 4.689 4.350 0.027 0.000 0.292 300 T C 0.310 174.853 174.700 -0.261 0.000 1.113 300 T CA -0.681 61.261 62.100 -0.264 0.000 1.008 300 T CB 1.123 69.928 68.868 -0.104 0.000 1.259 300 T HN -0.297 nan 8.240 nan 0.000 0.520 301 D N -0.273 119.925 120.400 -0.337 0.000 2.363 301 D HA -0.002 4.654 4.640 0.027 0.000 0.220 301 D C 0.221 176.233 176.300 -0.480 0.000 0.994 301 D CA 0.710 54.432 54.000 -0.462 0.000 0.890 301 D CB 0.024 40.460 40.800 -0.606 0.000 0.906 301 D HN 0.528 nan 8.370 nan 0.000 0.530 302 H N -0.150 118.901 119.070 -0.031 0.000 2.452 302 H HA 0.397 4.969 4.556 0.027 0.000 0.240 302 H C 0.713 176.056 175.328 0.025 0.000 1.498 302 H CA -0.211 55.845 56.048 0.015 0.000 1.142 302 H CB 0.113 29.895 29.762 0.033 0.000 1.599 302 H HN -0.105 nan 8.280 nan 0.000 0.527 303 G N 1.580 110.419 108.800 0.065 0.000 2.400 303 G HA2 0.532 4.508 3.960 0.027 0.000 0.301 303 G HA3 0.532 4.508 3.960 0.027 0.000 0.301 303 G C 0.004 174.964 174.900 0.099 0.000 1.154 303 G CA -0.554 44.593 45.100 0.079 0.000 0.852 303 G HN 0.397 nan 8.290 nan 0.000 0.511 304 L N -0.708 120.571 121.223 0.093 0.000 2.277 304 L HA 0.940 5.296 4.340 0.027 0.000 0.254 304 L C -0.718 176.159 176.870 0.013 0.000 1.044 304 L CA -1.202 53.681 54.840 0.072 0.000 0.842 304 L CB 2.008 44.122 42.059 0.092 0.000 1.422 304 L HN 0.599 nan 8.230 nan 0.000 0.422 305 C N 1.151 120.442 119.300 -0.015 0.000 2.811 305 C HA 0.609 5.086 4.460 0.027 0.000 0.352 305 C C -0.508 174.429 174.990 -0.089 0.000 1.098 305 C CA -0.464 58.509 59.018 -0.075 0.000 1.295 305 C CB 0.812 28.493 27.740 -0.097 0.000 1.758 305 C HN 0.769 nan 8.230 nan 0.000 0.488 306 I N 5.650 126.115 120.570 -0.175 0.000 2.308 306 I HA 0.275 4.462 4.170 0.027 0.000 0.293 306 I C 0.339 176.402 176.117 -0.089 0.000 1.078 306 I CA 0.306 61.507 61.300 -0.164 0.000 1.292 306 I CB 0.353 38.229 38.000 -0.207 0.000 1.423 306 I HN 0.546 nan 8.210 nan 0.000 0.493 307 K N 9.068 129.469 120.400 0.003 0.000 2.240 307 K HA 0.448 4.785 4.320 0.027 0.000 0.271 307 K C -2.603 173.986 176.600 -0.017 0.000 1.018 307 K CA -1.737 54.493 56.287 -0.095 0.000 0.874 307 K CB 1.360 33.657 32.500 -0.339 0.000 1.098 307 K HN 0.136 nan 8.250 nan 0.000 0.458 308 P HA 0.075 nan 4.420 nan 0.000 0.271 308 P C -0.146 177.142 177.300 -0.020 0.000 1.216 308 P CA -0.259 62.825 63.100 -0.027 0.000 0.771 308 P CB 0.613 32.285 31.700 -0.047 0.000 0.864 309 N N 2.630 121.344 118.700 0.022 0.000 2.192 309 N HA -0.195 4.561 4.740 0.027 0.000 0.188 309 N C 1.868 177.381 175.510 0.004 0.000 1.013 309 N CA 1.793 54.866 53.050 0.038 0.000 0.863 309 N CB -0.787 37.739 38.487 0.066 0.000 0.990 309 N HN 0.450 nan 8.380 nan 0.000 0.430 310 K N 1.106 121.501 120.400 -0.008 0.000 2.280 310 K HA 0.036 4.373 4.320 0.027 0.000 0.202 310 K C 0.987 177.565 176.600 -0.037 0.000 1.047 310 K CA 0.552 56.830 56.287 -0.015 0.000 0.942 310 K CB -0.894 31.598 32.500 -0.013 0.000 0.739 310 K HN 0.074 nan 8.250 nan 0.000 0.457 311 V N 2.078 121.951 119.914 -0.069 0.000 2.599 311 V HA 0.054 4.191 4.120 0.027 0.000 0.300 311 V C 1.000 177.027 176.094 -0.112 0.000 1.034 311 V CA -0.113 62.126 62.300 -0.102 0.000 1.115 311 V CB 1.250 32.981 31.823 -0.154 0.000 0.934 311 V HN 0.553 nan 8.190 nan 0.000 0.485 312 R N 3.210 123.669 120.500 -0.068 0.000 2.196 312 R HA 0.246 4.602 4.340 0.027 0.000 0.186 312 R C 0.934 177.281 176.300 0.078 0.000 1.163 312 R CA 0.355 56.443 56.100 -0.020 0.000 1.146 312 R CB -0.165 30.135 30.300 0.000 0.000 1.113 312 R HN 0.630 nan 8.270 nan 0.000 0.513 313 N N 0.518 119.255 118.700 0.062 0.000 2.239 313 N HA 0.038 4.795 4.740 0.027 0.000 0.208 313 N C -0.488 175.047 175.510 0.041 0.000 1.200 313 N CA 0.150 53.281 53.050 0.136 0.000 0.895 313 N CB 1.118 39.656 38.487 0.084 0.000 1.085 313 N HN 0.080 nan 8.380 nan 0.000 0.500 314 E N 1.305 121.496 120.200 -0.015 0.000 2.223 314 E HA 0.079 4.445 4.350 0.027 0.000 0.282 314 E C 0.999 177.563 176.600 -0.060 0.000 1.046 314 E CA 0.087 56.469 56.400 -0.031 0.000 0.857 314 E CB 1.231 30.909 29.700 -0.036 0.000 1.055 314 E HN 0.258 nan 8.360 nan 0.000 0.409 315 T N -0.459 114.073 114.554 -0.037 0.000 3.043 315 T HA -0.070 4.297 4.350 0.027 0.000 0.263 315 T C 1.921 176.592 174.700 -0.049 0.000 1.094 315 T CA 0.902 62.986 62.100 -0.028 0.000 1.127 315 T CB -0.044 68.875 68.868 0.085 0.000 0.905 315 T HN 0.421 nan 8.240 nan 0.000 0.490 316 K N 1.901 122.274 120.400 -0.044 0.000 2.160 316 K HA -0.121 4.215 4.320 0.027 0.000 0.206 316 K C 1.865 178.416 176.600 -0.082 0.000 1.047 316 K CA 1.877 58.131 56.287 -0.055 0.000 0.930 316 K CB -1.127 31.347 32.500 -0.044 0.000 0.720 316 K HN 0.767 nan 8.250 nan 0.000 0.450 317 E N -0.550 119.596 120.200 -0.089 0.000 2.444 317 E HA 0.158 4.525 4.350 0.027 0.000 0.191 317 E C -0.784 175.737 176.600 -0.131 0.000 1.041 317 E CA -0.603 55.737 56.400 -0.100 0.000 0.883 317 E CB 0.126 29.776 29.700 -0.084 0.000 1.024 317 E HN 0.223 nan 8.360 nan 0.000 0.470 318 L N 1.569 122.696 121.223 -0.160 0.000 2.367 318 L HA 0.115 4.472 4.340 0.027 0.000 0.275 318 L C 0.388 177.122 176.870 -0.227 0.000 1.129 318 L CA 0.364 55.079 54.840 -0.210 0.000 0.839 318 L CB 0.598 42.499 42.059 -0.263 0.000 1.133 318 L HN -0.104 nan 8.230 nan 0.000 0.453 319 R N 4.054 124.429 120.500 -0.208 0.000 2.280 319 R HA 0.346 4.702 4.340 0.027 0.000 0.326 319 R C -1.064 175.106 176.300 -0.217 0.000 1.080 319 R CA -0.852 55.126 56.100 -0.203 0.000 1.002 319 R CB 0.449 30.658 30.300 -0.151 0.000 1.136 319 R HN 0.351 nan 8.270 nan 0.000 0.509 320 L N 4.481 125.530 121.223 -0.289 0.000 2.334 320 L HA 0.500 4.857 4.340 0.027 0.000 0.277 320 L C -0.051 176.784 176.870 -0.058 0.000 1.075 320 L CA -0.051 54.656 54.840 -0.220 0.000 0.804 320 L CB 1.140 42.992 42.059 -0.346 0.000 1.174 320 L HN 0.329 nan 8.230 nan 0.000 0.438 321 L N 2.018 123.309 121.223 0.114 0.000 2.388 321 L HA 0.632 4.988 4.340 0.027 0.000 0.264 321 L C -1.168 175.853 176.870 0.252 0.000 0.998 321 L CA -0.481 54.472 54.840 0.187 0.000 0.817 321 L CB 2.303 44.353 42.059 -0.015 0.000 1.338 321 L HN 0.481 nan 8.230 nan 0.000 0.414 322 C N 2.059 121.507 119.300 0.245 0.000 2.381 322 C HA 0.783 5.259 4.460 0.027 0.000 0.328 322 C C 0.572 175.656 174.990 0.157 0.000 1.190 322 C CA -0.663 58.418 59.018 0.105 0.000 1.369 322 C CB 0.987 28.623 27.740 -0.174 0.000 2.029 322 C HN 0.888 nan 8.230 nan 0.000 0.448 323 A N 2.536 125.445 122.820 0.148 0.000 2.271 323 A HA 0.521 4.857 4.320 0.027 0.000 0.288 323 A C 0.917 178.611 177.584 0.184 0.000 1.094 323 A CA 0.046 52.191 52.037 0.179 0.000 0.828 323 A CB 0.385 19.503 19.000 0.197 0.000 1.091 323 A HN 0.843 nan 8.150 nan 0.000 0.493 324 E N -0.340 119.954 120.200 0.156 0.000 2.358 324 E HA 0.070 4.436 4.350 0.027 0.000 0.195 324 E C -0.393 176.206 176.600 -0.001 0.000 1.010 324 E CA 1.416 57.887 56.400 0.118 0.000 0.856 324 E CB 0.000 29.769 29.700 0.115 0.000 0.795 324 E HN 0.838 nan 8.360 nan 0.000 0.504 325 D N -3.521 116.766 120.400 -0.188 0.000 2.665 325 D HA 0.129 4.785 4.640 0.027 0.000 0.287 325 D C 0.476 176.329 176.300 -0.745 0.000 1.266 325 D CA -0.658 52.979 54.000 -0.605 0.000 0.830 325 D CB 0.319 40.967 40.800 -0.252 0.000 1.356 325 D HN -0.230 nan 8.370 nan 0.000 0.437 326 E N -0.625 119.118 120.200 -0.762 0.000 2.031 326 E HA -0.194 4.172 4.350 0.027 0.000 0.193 326 E C 2.463 179.014 176.600 -0.082 0.000 0.994 326 E CA 3.093 59.352 56.400 -0.236 0.000 0.800 326 E CB -0.591 29.085 29.700 -0.040 0.000 0.752 326 E HN 0.522 nan 8.360 nan 0.000 0.447 327 Q N -0.304 119.435 119.800 -0.102 0.000 2.077 327 Q HA -0.227 4.129 4.340 0.027 0.000 0.206 327 Q C 2.419 178.384 176.000 -0.059 0.000 0.989 327 Q CA 2.580 58.327 55.803 -0.093 0.000 0.853 327 Q CB -1.763 26.904 28.738 -0.118 0.000 0.907 327 Q HN 0.481 nan 8.270 nan 0.000 0.418 328 T N -0.075 114.474 114.554 -0.008 0.000 2.788 328 T HA -0.146 4.220 4.350 0.027 0.000 0.268 328 T C 1.967 176.834 174.700 0.279 0.000 1.044 328 T CA 1.275 63.450 62.100 0.123 0.000 1.139 328 T CB -0.232 68.738 68.868 0.170 0.000 0.867 328 T HN 0.682 nan 8.240 nan 0.000 0.454 329 R N 0.838 121.462 120.500 0.207 0.000 2.070 329 R HA -0.115 4.241 4.340 0.027 0.000 0.233 329 R C 2.428 178.888 176.300 0.267 0.000 1.137 329 R CA 1.887 58.150 56.100 0.271 0.000 0.945 329 R CB -0.690 29.744 30.300 0.223 0.000 0.845 329 R HN 0.287 nan 8.270 nan 0.000 0.430 330 T N 0.310 114.963 114.554 0.165 0.000 2.699 330 T HA -0.144 4.222 4.350 0.027 0.000 0.268 330 T C 1.962 176.771 174.700 0.182 0.000 1.036 330 T CA 1.743 63.936 62.100 0.155 0.000 1.147 330 T CB -0.276 68.649 68.868 0.095 0.000 0.862 330 T HN 0.282 nan 8.240 nan 0.000 0.446 331 S N 0.293 116.043 115.700 0.083 0.000 2.359 331 S HA -0.117 4.369 4.470 0.027 0.000 0.224 331 S C 1.689 176.414 174.600 0.208 0.000 1.035 331 S CA 1.225 59.455 58.200 0.049 0.000 1.018 331 S CB -0.542 62.599 63.200 -0.099 0.000 0.876 331 S HN 0.632 nan 8.310 nan 0.000 0.448 332 W N 1.631 123.047 121.300 0.194 0.000 2.358 332 W HA 0.002 4.675 4.660 0.023 0.000 0.303 332 W C 2.579 179.291 176.519 0.322 0.000 1.208 332 W CA 0.780 58.234 57.345 0.182 0.000 1.274 332 W CB -0.391 29.199 29.460 0.217 0.000 1.138 332 W HN 0.254 nan 8.180 nan 0.000 0.515 333 M N -0.780 119.158 119.600 0.563 0.000 2.099 333 M HA -0.181 4.315 4.480 0.027 0.000 0.262 333 M C 2.005 178.506 176.300 0.335 0.000 1.067 333 M CA 1.918 57.504 55.300 0.476 0.000 1.124 333 M CB -1.141 31.633 32.600 0.291 0.000 1.353 333 M HN -0.137 nan 8.290 nan 0.000 0.410 334 T N 1.107 115.794 114.554 0.223 0.000 2.635 334 T HA -0.203 4.163 4.350 0.027 0.000 0.267 334 T C 1.868 176.576 174.700 0.015 0.000 1.040 334 T CA 1.809 63.945 62.100 0.060 0.000 1.156 334 T CB -0.468 68.398 68.868 -0.002 0.000 0.863 334 T HN 0.517 nan 8.240 nan 0.000 0.430 335 A N 0.754 123.639 122.820 0.109 0.000 1.865 335 A HA -0.044 4.292 4.320 0.027 0.000 0.217 335 A C 2.036 179.619 177.584 -0.001 0.000 1.191 335 A CA 1.532 53.546 52.037 -0.037 0.000 0.623 335 A CB -1.184 17.717 19.000 -0.166 0.000 0.826 335 A HN 0.488 nan 8.150 nan 0.000 0.444 336 F N -0.192 119.837 119.950 0.131 0.000 2.043 336 F HA -0.283 4.259 4.527 0.024 0.000 0.297 336 F C 2.725 178.592 175.800 0.112 0.000 1.118 336 F CA 2.158 60.235 58.000 0.129 0.000 1.202 336 F CB -0.292 38.798 39.000 0.149 0.000 0.965 336 F HN 0.127 nan 8.300 nan 0.000 0.482 337 R N -0.357 120.352 120.500 0.349 0.000 2.083 337 R HA -0.205 4.151 4.340 0.027 0.000 0.237 337 R C 2.048 178.524 176.300 0.294 0.000 1.137 337 R CA 1.329 57.642 56.100 0.354 0.000 0.951 337 R CB -0.810 29.657 30.300 0.278 0.000 0.851 337 R HN 0.190 nan 8.270 nan 0.000 0.434 338 L N 0.439 121.724 121.223 0.103 0.000 2.042 338 L HA -0.179 4.177 4.340 0.027 0.000 0.210 338 L C 2.149 179.134 176.870 0.193 0.000 1.076 338 L CA 1.551 56.411 54.840 0.034 0.000 0.749 338 L CB -0.706 41.089 42.059 -0.439 0.000 0.893 338 L HN 0.130 nan 8.230 nan 0.000 0.432 339 L N -0.860 120.473 121.223 0.184 0.000 2.056 339 L HA -0.190 4.167 4.340 0.027 0.000 0.207 339 L C 2.529 179.471 176.870 0.121 0.000 1.078 339 L CA 1.630 56.575 54.840 0.175 0.000 0.749 339 L CB -0.698 41.438 42.059 0.128 0.000 0.901 339 L HN 0.234 nan 8.230 nan 0.000 0.433 340 K N -1.411 119.034 120.400 0.074 0.000 1.984 340 K HA -0.172 4.165 4.320 0.027 0.000 0.209 340 K C 2.029 178.540 176.600 -0.148 0.000 1.046 340 K CA 1.796 58.009 56.287 -0.124 0.000 0.934 340 K CB -0.261 32.032 32.500 -0.345 0.000 0.717 340 K HN 0.238 nan 8.250 nan 0.000 0.438 341 Y N -0.293 120.113 120.300 0.177 0.000 2.503 341 Y HA 0.198 4.766 4.550 0.030 0.000 0.277 341 Y C 1.646 177.644 175.900 0.163 0.000 1.102 341 Y CA 0.217 58.427 58.100 0.183 0.000 1.261 341 Y CB 0.184 38.794 38.460 0.250 0.000 1.096 341 Y HN 0.403 nan 8.280 nan 0.000 0.546 342 G N 1.336 110.332 108.800 0.327 0.000 2.660 342 G HA2 -0.508 3.468 3.960 0.027 0.000 0.321 342 G HA3 -0.508 3.468 3.960 0.027 0.000 0.321 342 G C 1.110 176.186 174.900 0.294 0.000 1.246 342 G CA 0.948 46.218 45.100 0.284 0.000 1.000 342 G HN 0.259 nan 8.290 nan 0.000 0.550 343 M N 0.761 120.490 119.600 0.215 0.000 2.267 343 M HA 0.174 4.670 4.480 0.027 0.000 0.263 343 M C 2.474 178.869 176.300 0.158 0.000 1.063 343 M CA 1.967 57.381 55.300 0.190 0.000 1.090 343 M CB -0.701 31.978 32.600 0.130 0.000 1.392 343 M HN 0.471 nan 8.290 nan 0.000 0.422 344 L N -0.990 120.298 121.223 0.108 0.000 2.042 344 L HA -0.261 4.095 4.340 0.027 0.000 0.210 344 L C 2.222 179.130 176.870 0.064 0.000 1.076 344 L CA 1.187 56.013 54.840 -0.023 0.000 0.749 344 L CB -0.759 41.154 42.059 -0.243 0.000 0.893 344 L HN 0.348 nan 8.230 nan 0.000 0.432 345 L N -1.940 119.425 121.223 0.235 0.000 2.141 345 L HA -0.250 4.106 4.340 0.027 0.000 0.209 345 L C 2.510 179.435 176.870 0.092 0.000 1.094 345 L CA 1.324 56.374 54.840 0.351 0.000 0.763 345 L CB -0.583 41.848 42.059 0.621 0.000 0.908 345 L HN 0.268 nan 8.230 nan 0.000 0.437 346 Y N 0.702 120.887 120.300 -0.192 0.000 2.200 346 Y HA -0.262 4.304 4.550 0.028 0.000 0.290 346 Y C 2.832 178.524 175.900 -0.346 0.000 1.137 346 Y CA 1.360 59.098 58.100 -0.604 0.000 1.163 346 Y CB 0.115 38.365 38.460 -0.351 0.000 0.988 346 Y HN 0.172 nan 8.280 nan 0.000 0.518 347 Q N 0.289 119.973 119.800 -0.193 0.000 2.030 347 Q HA -0.257 4.099 4.340 0.027 0.000 0.204 347 Q C 1.859 177.698 176.000 -0.269 0.000 0.986 347 Q CA 2.152 57.817 55.803 -0.231 0.000 0.843 347 Q CB -0.384 28.291 28.738 -0.105 0.000 0.904 347 Q HN 0.678 nan 8.270 nan 0.000 0.420 348 N N -0.325 118.261 118.700 -0.190 0.000 2.094 348 N HA -0.238 4.518 4.740 0.027 0.000 0.191 348 N C 1.736 176.973 175.510 -0.455 0.000 1.023 348 N CA 1.303 54.249 53.050 -0.173 0.000 0.857 348 N CB -0.294 38.225 38.487 0.054 0.000 1.013 348 N HN 0.292 nan 8.380 nan 0.000 0.426 349 Y N 1.620 121.346 120.300 -0.956 0.000 2.224 349 Y HA -0.084 4.483 4.550 0.028 0.000 0.289 349 Y C 1.606 177.149 175.900 -0.594 0.000 1.146 349 Y CA 1.279 58.737 58.100 -1.071 0.000 1.182 349 Y CB 0.130 37.943 38.460 -1.078 0.000 0.983 349 Y HN -0.125 nan 8.280 nan 0.000 0.524 350 R N 1.467 121.520 120.500 -0.745 0.000 2.391 350 R HA 0.209 4.566 4.340 0.027 0.000 0.249 350 R C 0.237 176.292 176.300 -0.409 0.000 0.957 350 R CA 0.500 56.201 56.100 -0.665 0.000 1.093 350 R CB -0.820 29.088 30.300 -0.652 0.000 1.156 350 R HN 0.582 nan 8.270 nan 0.000 0.526 351 I N 0.000 120.370 120.570 -0.333 0.000 2.984 351 I HA 0.000 4.186 4.170 0.027 0.000 0.288 351 I CA 0.000 61.185 61.300 -0.191 0.000 1.566 351 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 351 I HN 0.000 nan 8.210 nan 0.000 0.494