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 1s4e_1_G DATA FIRST_RESID 11 DATA SEQUENCE RVNLIGEHTD YTYGYVXPXA IDLYXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXWI DYXXGVLWVL IQEGYXXXXX XXXXXXDLPX XXXXSSSASX DATA SEQUENCE EVGILEXXXX XXXXXXDPLK KALLAKKAEN EFVXXXCGIL DQFAVVFGXX DATA SEQUENCE XNVIFLDTQT LQYEYIPFPX XXXVLVFYTG VKXXXASSEY AERKRIAEES DATA SEQUENCE LRILGKESSK EVTEKDLGKL PPLHRKFFSY IVRENARVLE VRDALXEGDI DATA SEQUENCE EKVGKILTTA HWDLAENYRV SCEELDFFVK KAXELGAYGA RLTGAGFGGS DATA SEQUENCE AIXXXDKDXA KTIGDAILRE YLAKFSWKAK XFVVKPS 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.245 176.300 -0.091 0.000 0.893 11 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 11 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 12 V N 0.344 120.215 119.914 -0.072 0.000 3.007 12 V HA 0.583 4.703 4.120 0.000 0.000 0.311 12 V C -1.380 174.692 176.094 -0.038 0.000 1.120 12 V CA -0.876 61.386 62.300 -0.062 0.000 0.980 12 V CB 2.515 34.292 31.823 -0.077 0.000 1.033 12 V HN 0.806 nan 8.190 nan 0.000 0.429 13 N N 2.471 121.157 118.700 -0.024 0.000 2.469 13 N HA 0.348 5.088 4.740 0.000 0.000 0.253 13 N C 0.338 175.850 175.510 0.004 0.000 0.970 13 N CA -0.423 52.622 53.050 -0.008 0.000 0.940 13 N CB 1.543 40.025 38.487 -0.008 0.000 1.128 13 N HN 0.597 nan 8.380 nan 0.000 0.503 14 L N 3.958 125.191 121.223 0.016 0.000 2.005 14 L HA 0.344 4.684 4.340 0.000 0.000 0.207 14 L C 0.204 177.108 176.870 0.058 0.000 1.072 14 L CA 1.524 56.390 54.840 0.044 0.000 0.744 14 L CB -0.150 41.959 42.059 0.084 0.000 0.895 14 L HN 0.684 nan 8.230 nan 0.000 0.433 15 I N -1.745 118.861 120.570 0.059 0.000 2.918 15 I HA 0.575 4.745 4.170 0.000 0.000 0.301 15 I C -0.321 175.821 176.117 0.042 0.000 1.312 15 I CA 0.109 61.441 61.300 0.054 0.000 1.007 15 I CB 1.910 39.947 38.000 0.063 0.000 1.281 15 I HN 0.186 nan 8.210 nan 0.000 0.440 16 G N 3.998 112.812 108.800 0.025 0.000 2.754 16 G HA2 -0.074 3.887 3.960 0.000 0.000 0.215 16 G HA3 -0.074 3.887 3.960 0.000 0.000 0.215 16 G C -0.585 174.299 174.900 -0.027 0.000 1.121 16 G CA -0.325 44.773 45.100 -0.004 0.000 0.954 16 G HN 0.707 nan 8.290 nan 0.000 0.511 17 E N 0.105 120.314 120.200 0.016 0.000 2.283 17 E HA 0.644 4.994 4.350 0.000 0.000 0.267 17 E C 1.225 177.850 176.600 0.041 0.000 1.045 17 E CA -0.457 55.959 56.400 0.028 0.000 0.884 17 E CB 0.317 30.085 29.700 0.114 0.000 1.106 17 E HN 0.380 nan 8.360 nan 0.000 0.408 18 H N 1.404 120.410 119.070 -0.108 0.000 2.655 18 H HA -0.177 4.379 4.556 0.000 0.000 0.313 18 H C 0.139 175.132 175.328 -0.559 0.000 1.141 18 H CA 1.130 57.005 56.048 -0.288 0.000 1.138 18 H CB -1.058 28.501 29.762 -0.338 0.000 1.446 18 H HN 0.378 nan 8.280 nan 0.000 0.415 19 T N -0.900 113.393 114.554 -0.434 0.000 2.964 19 T HA -0.049 4.301 4.350 0.000 0.000 0.250 19 T C 1.623 176.039 174.700 -0.474 0.000 0.982 19 T CA 0.516 62.350 62.100 -0.443 0.000 0.959 19 T CB 0.348 69.051 68.868 -0.274 0.000 1.141 19 T HN 0.530 nan 8.240 nan 0.000 0.494 20 D N 1.466 121.631 120.400 -0.392 0.000 2.178 20 D HA -0.153 4.487 4.640 0.000 0.000 0.201 20 D C 1.667 177.730 176.300 -0.394 0.000 0.980 20 D CA 1.244 55.061 54.000 -0.306 0.000 0.842 20 D CB -0.831 39.868 40.800 -0.168 0.000 0.948 20 D HN 0.684 nan 8.370 nan 0.000 0.472 21 Y N 0.407 120.523 120.300 -0.306 0.000 2.544 21 Y HA 0.240 4.790 4.550 0.000 0.000 0.286 21 Y C 1.552 177.171 175.900 -0.468 0.000 1.141 21 Y CA 0.690 58.556 58.100 -0.391 0.000 1.299 21 Y CB -0.855 37.479 38.460 -0.209 0.000 1.030 21 Y HN 0.037 nan 8.280 nan 0.000 0.543 22 T N -4.168 110.106 114.554 -0.466 0.000 3.214 22 T HA 0.179 4.529 4.350 0.000 0.000 0.264 22 T C -0.500 174.103 174.700 -0.162 0.000 1.012 22 T CA -0.479 61.484 62.100 -0.228 0.000 0.901 22 T CB -1.500 67.315 68.868 -0.089 0.000 1.070 22 T HN 0.432 nan 8.240 nan 0.000 0.561 23 Y N -0.185 120.033 120.300 -0.135 0.000 3.178 23 Y HA -0.159 4.391 4.550 0.000 0.000 0.200 23 Y C 1.095 176.829 175.900 -0.277 0.000 1.427 23 Y CA 0.032 58.032 58.100 -0.167 0.000 1.250 23 Y CB -1.809 36.588 38.460 -0.105 0.000 1.421 23 Y HN 0.644 nan 8.280 nan 0.000 0.506 24 G N -1.132 107.504 108.800 -0.274 0.000 3.107 24 G HA2 0.632 4.592 3.960 0.000 0.000 0.232 24 G HA3 0.632 4.592 3.960 0.000 0.000 0.232 24 G C -1.017 173.607 174.900 -0.460 0.000 1.339 24 G CA -1.082 43.735 45.100 -0.471 0.000 1.033 24 G HN 0.178 nan 8.290 nan 0.000 0.567 25 Y N -1.754 118.463 120.300 -0.137 0.000 2.335 25 Y HA 0.613 5.163 4.550 0.000 0.000 0.323 25 Y C 0.551 176.350 175.900 -0.169 0.000 1.224 25 Y CA -0.460 57.536 58.100 -0.174 0.000 1.241 25 Y CB 1.824 40.280 38.460 -0.008 0.000 1.235 25 Y HN 0.311 nan 8.280 nan 0.000 0.492 31 I N -1.337 119.150 120.570 -0.138 0.000 2.924 31 I HA 0.779 4.949 4.170 0.000 0.000 0.316 31 I C 0.223 176.157 176.117 -0.305 0.000 1.014 31 I CA -0.713 60.473 61.300 -0.189 0.000 1.106 31 I CB 1.691 39.570 38.000 -0.202 0.000 1.311 31 I HN 0.621 nan 8.210 nan 0.000 0.502 32 D N 2.360 122.569 120.400 -0.318 0.000 2.690 32 D HA 0.286 4.926 4.640 0.000 0.000 0.236 32 D C -0.432 175.434 176.300 -0.722 0.000 1.218 32 D CA -0.026 53.672 54.000 -0.505 0.000 0.829 32 D CB -0.147 40.560 40.800 -0.154 0.000 1.009 32 D HN 0.416 nan 8.370 nan 0.000 0.482 33 L N 1.395 122.174 121.223 -0.739 0.000 2.316 33 L HA 0.412 4.752 4.340 0.000 0.000 0.280 33 L C -0.824 175.720 176.870 -0.543 0.000 1.006 33 L CA -1.050 53.464 54.840 -0.544 0.000 0.836 33 L CB 0.574 42.410 42.059 -0.371 0.000 1.221 33 L HN 0.070 nan 8.230 nan 0.000 0.418 70 I N 1.488 122.049 120.570 -0.015 0.000 2.339 70 I HA 0.176 4.346 4.170 0.000 0.000 0.245 70 I C 1.940 178.049 176.117 -0.014 0.000 1.096 70 I CA 3.783 65.075 61.300 -0.014 0.000 1.408 70 I CB -1.846 36.147 38.000 -0.011 0.000 1.092 70 I HN 0.925 nan 8.210 nan 0.000 0.423 71 D N -0.346 120.045 120.400 -0.014 0.000 2.303 71 D HA -0.230 4.410 4.640 0.000 0.000 0.190 71 D C 1.660 177.952 176.300 -0.014 0.000 1.011 71 D CA 3.185 57.177 54.000 -0.013 0.000 0.860 71 D CB -1.455 39.336 40.800 -0.014 0.000 0.961 71 D HN 1.722 nan 8.370 nan 0.000 0.453 76 V N 1.671 121.580 119.914 -0.008 0.000 3.141 76 V HA 0.459 4.579 4.120 0.000 0.000 0.265 76 V C 3.114 179.204 176.094 -0.006 0.000 1.126 76 V CA 3.264 65.560 62.300 -0.007 0.000 1.141 76 V CB -0.841 30.976 31.823 -0.009 0.000 0.743 76 V HN 1.249 nan 8.190 nan 0.000 0.492 77 L N -2.054 119.165 121.223 -0.006 0.000 2.102 77 L HA 0.151 4.491 4.340 0.000 0.000 0.202 77 L C 2.733 179.601 176.870 -0.004 0.000 1.076 77 L CA 2.583 57.420 54.840 -0.006 0.000 0.761 77 L CB -1.957 40.099 42.059 -0.006 0.000 0.921 77 L HN 0.881 nan 8.230 nan 0.000 0.444 78 W N -1.057 120.241 121.300 -0.003 0.000 2.392 78 W HA 0.180 4.840 4.660 0.000 0.000 0.279 78 W C 2.376 178.895 176.519 0.000 0.000 1.225 78 W CA 1.863 59.207 57.345 -0.002 0.000 1.233 78 W CB -0.649 28.810 29.460 -0.002 0.000 1.122 78 W HN 0.307 nan 8.180 nan 0.000 0.561 79 V N 0.779 120.694 119.914 0.001 0.000 2.795 79 V HA 0.066 4.186 4.120 0.000 0.000 0.243 79 V C 2.850 178.946 176.094 0.003 0.000 1.069 79 V CA 2.010 64.312 62.300 0.003 0.000 1.089 79 V CB -0.059 31.767 31.823 0.005 0.000 0.756 79 V HN 0.691 nan 8.190 nan 0.000 0.471 80 L N -0.199 121.024 121.223 0.001 0.000 2.275 80 L HA 0.132 4.472 4.340 0.000 0.000 0.215 80 L C 2.410 179.280 176.870 -0.000 0.000 1.119 80 L CA 2.633 57.472 54.840 -0.000 0.000 0.790 80 L CB -1.712 40.345 42.059 -0.004 0.000 0.919 80 L HN 0.554 nan 8.230 nan 0.000 0.443 81 I N -2.378 118.192 120.570 -0.000 0.000 3.708 81 I HA 0.366 4.536 4.170 0.000 0.000 0.302 81 I C 2.404 178.522 176.117 0.001 0.000 1.255 81 I CA 1.615 62.915 61.300 -0.000 0.000 1.362 81 I CB -1.002 36.997 38.000 -0.001 0.000 1.100 81 I HN 0.641 nan 8.210 nan 0.000 0.434 82 Q N 0.665 120.466 119.800 0.002 0.000 2.435 82 Q HA 0.208 4.548 4.340 0.000 0.000 0.207 82 Q C 1.637 177.640 176.000 0.005 0.000 0.956 82 Q CA 1.436 57.241 55.803 0.004 0.000 0.917 82 Q CB -1.046 27.695 28.738 0.004 0.000 0.997 82 Q HN 1.196 nan 8.270 nan 0.000 0.497 83 E N -0.995 119.208 120.200 0.005 0.000 2.499 83 E HA 0.470 4.820 4.350 0.000 0.000 0.199 83 E C 1.385 177.988 176.600 0.005 0.000 1.016 83 E CA 0.685 57.089 56.400 0.007 0.000 0.933 83 E CB -0.450 29.255 29.700 0.009 0.000 1.050 83 E HN 1.414 nan 8.360 nan 0.000 0.462 84 G N -2.865 105.937 108.800 0.004 0.000 2.232 84 G HA2 -0.001 3.959 3.960 0.000 0.000 0.226 84 G HA3 -0.001 3.959 3.960 0.000 0.000 0.226 84 G C 0.830 175.731 174.900 0.001 0.000 0.996 84 G CA 0.198 45.300 45.100 0.003 0.000 0.626 84 G HN 1.542 nan 8.290 nan 0.000 0.509 98 L N 2.392 123.568 121.223 -0.079 0.000 2.362 98 L HA 0.716 5.056 4.340 0.000 0.000 0.275 98 L C -2.175 174.602 176.870 -0.156 0.000 0.998 98 L CA -0.939 53.805 54.840 -0.160 0.000 0.820 98 L CB 1.203 43.164 42.059 -0.163 0.000 1.270 98 L HN -0.209 nan 8.230 nan 0.000 0.415 106 S N 3.506 119.138 115.700 -0.114 0.000 2.447 106 S HA -0.088 4.382 4.470 0.000 0.000 0.233 106 S C 2.010 176.567 174.600 -0.070 0.000 1.006 106 S CA 1.379 59.521 58.200 -0.096 0.000 0.957 106 S CB -0.801 62.338 63.200 -0.101 0.000 0.773 106 S HN 1.307 nan 8.310 nan 0.000 0.507 107 S N 3.085 118.744 115.700 -0.068 0.000 2.368 107 S HA -0.086 4.384 4.470 0.000 0.000 0.226 107 S C 1.919 176.494 174.600 -0.042 0.000 1.044 107 S CA 1.203 59.370 58.200 -0.054 0.000 1.062 107 S CB -1.003 62.163 63.200 -0.057 0.000 0.931 107 S HN 0.920 nan 8.310 nan 0.000 0.440 108 A N 0.441 123.237 122.820 -0.039 0.000 2.345 108 A HA 0.597 4.917 4.320 0.000 0.000 0.225 108 A C 1.083 178.653 177.584 -0.024 0.000 1.243 108 A CA -0.285 51.737 52.037 -0.025 0.000 0.875 108 A CB 0.068 19.059 19.000 -0.015 0.000 0.929 108 A HN 0.360 nan 8.150 nan 0.000 0.502 112 V N 1.585 121.489 119.914 -0.016 0.000 3.444 112 V HA 0.136 4.256 4.120 0.000 0.000 0.271 112 V C 1.758 177.838 176.094 -0.024 0.000 1.188 112 V CA 2.397 64.685 62.300 -0.020 0.000 1.168 112 V CB -0.796 31.014 31.823 -0.020 0.000 0.810 112 V HN 0.258 nan 8.190 nan 0.000 0.500 113 G N -0.110 108.679 108.800 -0.020 0.000 2.395 113 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 113 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 113 G C 1.461 176.347 174.900 -0.023 0.000 1.177 113 G CA 1.048 46.136 45.100 -0.020 0.000 0.794 113 G HN 0.393 nan 8.290 nan 0.000 0.532 114 I N 0.822 121.380 120.570 -0.021 0.000 2.226 114 I HA -0.085 4.085 4.170 0.000 0.000 0.245 114 I C 2.679 178.783 176.117 -0.021 0.000 1.100 114 I CA 0.705 61.993 61.300 -0.020 0.000 1.374 114 I CB -0.928 37.062 38.000 -0.017 0.000 1.057 114 I HN 0.175 nan 8.210 nan 0.000 0.413 115 L N 0.977 122.187 121.223 -0.021 0.000 1.978 115 L HA -0.242 4.098 4.340 0.000 0.000 0.218 115 L C 1.768 178.621 176.870 -0.029 0.000 1.075 115 L CA 1.753 56.579 54.840 -0.023 0.000 0.767 115 L CB -0.079 41.966 42.059 -0.023 0.000 0.890 115 L HN 0.174 nan 8.230 nan 0.000 0.434 128 P HA 0.006 nan 4.420 nan 0.000 0.215 128 P C 1.829 179.101 177.300 -0.046 0.000 1.157 128 P CA 0.287 63.293 63.100 -0.156 0.000 0.863 128 P CB 0.421 31.892 31.700 -0.383 0.000 0.787 129 L N -0.263 121.040 121.223 0.133 0.000 2.081 129 L HA -0.213 4.127 4.340 0.000 0.000 0.212 129 L C 2.407 179.361 176.870 0.139 0.000 1.080 129 L CA 1.800 56.784 54.840 0.240 0.000 0.754 129 L CB -0.307 41.904 42.059 0.254 0.000 0.893 129 L HN -0.136 nan 8.230 nan 0.000 0.433 130 K N 0.023 120.473 120.400 0.083 0.000 2.103 130 K HA -0.175 4.145 4.320 0.000 0.000 0.204 130 K C 2.344 178.965 176.600 0.036 0.000 1.052 130 K CA 1.541 57.862 56.287 0.057 0.000 0.945 130 K CB -0.087 32.437 32.500 0.040 0.000 0.722 130 K HN 0.278 nan 8.250 nan 0.000 0.443 131 K N 0.472 120.877 120.400 0.009 0.000 2.160 131 K HA -0.122 4.199 4.320 0.000 0.000 0.206 131 K C 2.046 178.648 176.600 0.003 0.000 1.047 131 K CA 1.819 58.097 56.287 -0.015 0.000 0.930 131 K CB -1.116 31.347 32.500 -0.060 0.000 0.720 131 K HN 0.445 nan 8.250 nan 0.000 0.450 132 A N 0.290 123.130 122.820 0.033 0.000 1.935 132 A HA 0.234 4.554 4.320 0.000 0.000 0.214 132 A C 2.427 180.058 177.584 0.079 0.000 1.178 132 A CA 1.058 53.134 52.037 0.066 0.000 0.640 132 A CB -0.069 19.004 19.000 0.122 0.000 0.825 132 A HN 0.395 nan 8.150 nan 0.000 0.447 133 L N -0.456 120.818 121.223 0.085 0.000 2.093 133 L HA -0.153 4.187 4.340 0.000 0.000 0.208 133 L C 2.475 179.374 176.870 0.049 0.000 1.085 133 L CA 0.810 55.694 54.840 0.074 0.000 0.755 133 L CB -0.530 41.574 42.059 0.074 0.000 0.904 133 L HN 0.360 nan 8.230 nan 0.000 0.435 134 L N -0.310 120.935 121.223 0.036 0.000 2.017 134 L HA -0.211 4.129 4.340 0.000 0.000 0.208 134 L C 2.861 179.742 176.870 0.019 0.000 1.073 134 L CA 1.407 56.261 54.840 0.023 0.000 0.745 134 L CB -0.736 41.331 42.059 0.014 0.000 0.894 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 A N 0.192 123.023 122.820 0.018 0.000 1.972 135 A HA -0.201 4.119 4.320 0.000 0.000 0.219 135 A C 2.585 180.179 177.584 0.017 0.000 1.169 135 A CA 2.125 54.170 52.037 0.013 0.000 0.635 135 A CB -0.675 18.330 19.000 0.009 0.000 0.810 135 A HN 0.362 nan 8.150 nan 0.000 0.446 136 K N -0.691 119.727 120.400 0.030 0.000 2.155 136 K HA 0.007 4.327 4.320 0.000 0.000 0.203 136 K C 2.294 178.910 176.600 0.027 0.000 1.052 136 K CA 2.121 58.428 56.287 0.032 0.000 0.948 136 K CB -1.357 31.174 32.500 0.050 0.000 0.728 136 K HN 0.728 nan 8.250 nan 0.000 0.448 137 K N 0.580 120.996 120.400 0.027 0.000 2.097 137 K HA 0.341 4.661 4.320 0.000 0.000 0.205 137 K C 2.664 179.271 176.600 0.013 0.000 1.050 137 K CA 1.524 57.824 56.287 0.022 0.000 0.938 137 K CB -1.163 31.350 32.500 0.022 0.000 0.718 137 K HN 0.712 nan 8.250 nan 0.000 0.442 138 A N 1.004 123.830 122.820 0.009 0.000 1.908 138 A HA -0.035 4.285 4.320 0.000 0.000 0.218 138 A C 2.504 180.086 177.584 -0.003 0.000 1.181 138 A CA 2.575 54.613 52.037 0.002 0.000 0.627 138 A CB -0.933 18.066 19.000 -0.001 0.000 0.818 138 A HN 0.756 nan 8.150 nan 0.000 0.445 139 E N -1.166 119.032 120.200 -0.004 0.000 2.158 139 E HA -0.098 4.252 4.350 0.000 0.000 0.191 139 E C 1.727 178.320 176.600 -0.011 0.000 0.982 139 E CA 1.761 58.154 56.400 -0.013 0.000 0.823 139 E CB -1.606 28.082 29.700 -0.020 0.000 0.766 139 E HN 0.952 nan 8.360 nan 0.000 0.468 140 N N -0.349 118.351 118.700 -0.001 0.000 2.405 140 N HA 0.258 4.998 4.740 0.000 0.000 0.175 140 N C 2.022 177.535 175.510 0.006 0.000 1.051 140 N CA 1.532 54.584 53.050 0.004 0.000 0.899 140 N CB 0.003 38.500 38.487 0.017 0.000 1.000 140 N HN 0.701 nan 8.380 nan 0.000 0.451 141 E N -1.709 118.494 120.200 0.006 0.000 2.399 141 E HA 0.321 4.671 4.350 0.000 0.000 0.205 141 E C 1.613 178.214 176.600 0.002 0.000 0.906 141 E CA 0.641 57.045 56.400 0.006 0.000 0.998 141 E CB -0.578 29.128 29.700 0.010 0.000 1.002 141 E HN 0.639 nan 8.360 nan 0.000 0.501 142 F N -0.364 119.586 119.950 -0.001 0.000 2.653 142 F HA 0.409 4.936 4.527 0.000 0.000 0.288 142 F C 0.952 176.748 175.800 -0.008 0.000 1.121 142 F CA 0.318 58.316 58.000 -0.003 0.000 1.384 142 F CB 0.786 39.784 39.000 -0.003 0.000 1.115 142 F HN 0.204 nan 8.300 nan 0.000 0.599 148 G N -0.730 108.113 108.800 0.072 0.000 2.827 148 G HA2 0.640 4.600 3.960 0.000 0.000 0.296 148 G HA3 0.640 4.600 3.960 0.000 0.000 0.296 148 G C -0.229 174.687 174.900 0.027 0.000 1.362 148 G CA 0.038 45.171 45.100 0.054 0.000 0.809 148 G HN 1.267 nan 8.290 nan 0.000 0.522 149 I N 0.360 120.938 120.570 0.014 0.000 3.251 149 I HA 0.108 4.278 4.170 0.000 0.000 0.277 149 I C 2.389 178.519 176.117 0.022 0.000 1.268 149 I CA -0.003 61.312 61.300 0.026 0.000 1.449 149 I CB -0.063 37.945 38.000 0.014 0.000 1.083 149 I HN 0.446 nan 8.210 nan 0.000 0.464 150 L N 0.977 122.187 121.223 -0.022 0.000 2.026 150 L HA -0.386 3.954 4.340 0.000 0.000 0.231 150 L C 1.980 178.876 176.870 0.043 0.000 1.095 150 L CA 2.527 57.352 54.840 -0.024 0.000 0.810 150 L CB -0.663 41.374 42.059 -0.037 0.000 0.909 150 L HN 0.365 nan 8.230 nan 0.000 0.444 151 D N -0.833 119.586 120.400 0.032 0.000 2.077 151 D HA -0.210 4.430 4.640 0.000 0.000 0.197 151 D C 2.096 178.435 176.300 0.066 0.000 0.983 151 D CA 1.292 55.310 54.000 0.030 0.000 0.841 151 D CB -0.592 40.206 40.800 -0.004 0.000 0.992 151 D HN 0.385 nan 8.370 nan 0.000 0.450 152 Q N -0.112 119.730 119.800 0.069 0.000 2.152 152 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 152 Q C 2.004 178.080 176.000 0.127 0.000 0.985 152 Q CA 0.967 56.816 55.803 0.076 0.000 0.863 152 Q CB -0.478 28.301 28.738 0.068 0.000 0.904 152 Q HN 0.314 nan 8.270 nan 0.000 0.422 153 F N 0.474 120.439 119.950 0.024 0.000 2.113 153 F HA -0.186 4.341 4.527 0.000 0.000 0.297 153 F C 2.117 177.978 175.800 0.102 0.000 1.103 153 F CA 1.259 59.287 58.000 0.048 0.000 1.248 153 F CB -0.422 38.525 39.000 -0.090 0.000 0.999 153 F HN 0.076 nan 8.300 nan 0.000 0.475 154 A N -0.099 122.896 122.820 0.291 0.000 1.917 154 A HA -0.191 4.129 4.320 0.000 0.000 0.219 154 A C 2.300 179.941 177.584 0.096 0.000 1.182 154 A CA 2.093 54.244 52.037 0.190 0.000 0.633 154 A CB -1.469 17.607 19.000 0.127 0.000 0.819 154 A HN 0.295 nan 8.150 nan 0.000 0.448 155 V N -0.490 119.457 119.914 0.056 0.000 2.282 155 V HA -0.257 3.863 4.120 0.000 0.000 0.249 155 V C 2.449 178.529 176.094 -0.023 0.000 1.057 155 V CA 2.243 64.551 62.300 0.015 0.000 1.032 155 V CB -0.618 31.207 31.823 0.004 0.000 0.645 155 V HN 0.392 nan 8.190 nan 0.000 0.447 156 V N -1.936 117.937 119.914 -0.068 0.000 3.306 156 V HA 0.047 4.167 4.120 0.000 0.000 0.264 156 V C 1.080 176.921 176.094 -0.423 0.000 1.149 156 V CA 1.027 63.187 62.300 -0.232 0.000 1.143 156 V CB -0.430 31.226 31.823 -0.279 0.000 0.767 156 V HN 0.498 nan 8.190 nan 0.000 0.476 157 F N 0.780 120.579 119.950 -0.252 0.000 2.928 157 F HA 0.561 5.088 4.527 0.000 0.000 0.337 157 F C 1.597 177.439 175.800 0.070 0.000 1.259 157 F CA -0.624 57.264 58.000 -0.188 0.000 1.267 157 F CB -0.196 38.468 39.000 -0.560 0.000 0.986 157 F HN 0.122 nan 8.300 nan 0.000 0.507 163 V N -0.718 119.336 119.914 0.234 0.000 3.211 163 V HA 0.767 4.887 4.120 0.000 0.000 0.319 163 V C 0.208 176.468 176.094 0.276 0.000 1.096 163 V CA -0.724 61.693 62.300 0.195 0.000 1.029 163 V CB 1.713 33.638 31.823 0.169 0.000 1.137 163 V HN 0.492 nan 8.190 nan 0.000 0.453 164 I N 1.646 122.351 120.570 0.226 0.000 2.420 164 I HA 0.350 4.520 4.170 0.000 0.000 0.282 164 I C -0.695 175.522 176.117 0.166 0.000 1.019 164 I CA -0.203 61.224 61.300 0.211 0.000 1.130 164 I CB 1.364 39.486 38.000 0.203 0.000 1.262 164 I HN 0.675 nan 8.210 nan 0.000 0.454 165 F N 7.950 127.933 119.950 0.055 0.000 2.506 165 F HA 0.424 4.951 4.527 0.000 0.000 0.371 165 F C -0.848 174.950 175.800 -0.002 0.000 1.078 165 F CA 0.071 58.079 58.000 0.012 0.000 1.195 165 F CB 0.384 39.375 39.000 -0.016 0.000 1.099 165 F HN 0.354 nan 8.300 nan 0.000 0.548 166 L N 6.871 127.626 121.223 -0.779 0.000 2.410 166 L HA 0.321 4.661 4.340 0.000 0.000 0.270 166 L C -1.435 175.024 176.870 -0.685 0.000 0.983 166 L CA -0.790 53.643 54.840 -0.677 0.000 0.822 166 L CB 1.632 43.320 42.059 -0.619 0.000 1.285 166 L HN 0.568 nan 8.230 nan 0.000 0.409 167 D N 2.245 122.345 120.400 -0.501 0.000 2.317 167 D HA 0.143 4.783 4.640 0.000 0.000 0.234 167 D C 1.005 177.155 176.300 -0.250 0.000 1.112 167 D CA -0.193 53.654 54.000 -0.255 0.000 0.840 167 D CB 1.875 42.636 40.800 -0.066 0.000 1.078 167 D HN 0.680 nan 8.370 nan 0.000 0.486 168 T N 0.676 115.094 114.554 -0.227 0.000 3.043 168 T HA -0.113 4.237 4.350 0.000 0.000 0.263 168 T C 1.511 176.215 174.700 0.006 0.000 1.094 168 T CA 0.634 62.648 62.100 -0.143 0.000 1.127 168 T CB 0.093 68.888 68.868 -0.121 0.000 0.905 168 T HN 0.446 nan 8.240 nan 0.000 0.490 169 Q N 1.405 121.192 119.800 -0.021 0.000 2.079 169 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 169 Q C 2.276 178.216 176.000 -0.100 0.000 0.974 169 Q CA 1.900 57.655 55.803 -0.079 0.000 0.840 169 Q CB -0.090 28.591 28.738 -0.095 0.000 0.898 169 Q HN 0.770 nan 8.270 nan 0.000 0.430 170 T N -3.524 110.983 114.554 -0.079 0.000 2.971 170 T HA 0.188 4.538 4.350 0.000 0.000 0.252 170 T C 0.988 175.661 174.700 -0.045 0.000 1.022 170 T CA 0.291 62.360 62.100 -0.053 0.000 0.980 170 T CB 0.145 68.998 68.868 -0.025 0.000 1.044 170 T HN 0.391 nan 8.240 nan 0.000 0.501 171 L N -0.461 120.708 121.223 -0.090 0.000 4.232 171 L HA -0.195 4.145 4.340 0.000 0.000 0.415 171 L C 0.658 177.529 176.870 0.002 0.000 1.168 171 L CA 0.462 55.241 54.840 -0.103 0.000 0.966 171 L CB -2.882 39.158 42.059 -0.032 0.000 2.052 171 L HN 0.684 nan 8.230 nan 0.000 0.887 172 Q N 0.712 120.503 119.800 -0.015 0.000 2.293 172 Q HA 0.471 4.811 4.340 0.000 0.000 0.263 172 Q C -0.469 175.523 176.000 -0.014 0.000 1.002 172 Q CA 0.238 56.044 55.803 0.004 0.000 0.910 172 Q CB 0.404 29.141 28.738 -0.001 0.000 1.185 172 Q HN 0.453 nan 8.270 nan 0.000 0.401 173 Y N -1.554 118.668 120.300 -0.131 0.000 2.659 173 Y HA 0.863 5.413 4.550 0.000 0.000 0.333 173 Y C -0.080 175.769 175.900 -0.086 0.000 1.064 173 Y CA -1.467 56.530 58.100 -0.172 0.000 1.141 173 Y CB 1.922 40.256 38.460 -0.209 0.000 1.316 173 Y HN 0.655 nan 8.280 nan 0.000 0.509 174 E N 0.818 121.008 120.200 -0.016 0.000 2.321 174 E HA 0.275 4.625 4.350 0.000 0.000 0.281 174 E C -2.196 174.420 176.600 0.027 0.000 0.910 174 E CA -0.747 55.635 56.400 -0.030 0.000 0.770 174 E CB 1.572 31.360 29.700 0.148 0.000 1.225 174 E HN 0.781 nan 8.360 nan 0.000 0.417 175 Y N 3.352 123.768 120.300 0.194 0.000 2.319 175 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 175 Y C 0.371 176.359 175.900 0.146 0.000 1.133 175 Y CA -0.253 57.965 58.100 0.197 0.000 1.265 175 Y CB 0.861 39.428 38.460 0.178 0.000 1.218 175 Y HN 0.347 nan 8.280 nan 0.000 0.508 176 I N 5.790 126.550 120.570 0.316 0.000 2.521 176 I HA 0.269 4.439 4.170 0.000 0.000 0.277 176 I C -2.562 173.686 176.117 0.218 0.000 1.054 176 I CA -2.291 59.135 61.300 0.210 0.000 1.117 176 I CB 1.219 39.314 38.000 0.158 0.000 1.217 176 I HN 0.339 nan 8.210 nan 0.000 0.469 177 P HA -0.079 nan 4.420 nan 0.000 0.266 177 P C -0.937 176.481 177.300 0.197 0.000 1.180 177 P CA 0.563 63.764 63.100 0.168 0.000 0.765 177 P CB 0.386 32.147 31.700 0.102 0.000 0.806 178 F N 3.661 123.643 119.950 0.053 0.000 2.532 178 F HA 0.543 5.070 4.527 0.000 0.000 0.321 178 F C -1.667 174.153 175.800 0.033 0.000 1.089 178 F CA -2.006 56.021 58.000 0.045 0.000 0.926 178 F CB 1.019 40.050 39.000 0.052 0.000 1.168 178 F HN 0.305 nan 8.300 nan 0.000 0.459 185 L N 6.700 127.975 121.223 0.088 0.000 2.260 185 L HA 0.704 5.044 4.340 0.000 0.000 0.289 185 L C -0.204 176.751 176.870 0.142 0.000 1.057 185 L CA -0.110 54.797 54.840 0.113 0.000 0.811 185 L CB 1.293 43.409 42.059 0.094 0.000 1.184 185 L HN 0.636 nan 8.230 nan 0.000 0.429 186 V N 6.421 126.453 119.914 0.195 0.000 2.364 186 V HA 0.387 4.507 4.120 0.000 0.000 0.272 186 V C -0.246 176.077 176.094 0.382 0.000 1.036 186 V CA -0.368 62.071 62.300 0.232 0.000 0.880 186 V CB 1.160 33.077 31.823 0.158 0.000 0.991 186 V HN 0.738 nan 8.190 nan 0.000 0.460 187 F N 6.537 126.580 119.950 0.154 0.000 2.375 187 F HA 0.473 5.000 4.527 0.000 0.000 0.361 187 F C -0.518 175.395 175.800 0.189 0.000 1.117 187 F CA -1.061 57.028 58.000 0.148 0.000 1.037 187 F CB 0.847 39.881 39.000 0.055 0.000 1.192 187 F HN 0.543 nan 8.300 nan 0.000 0.452 188 Y N 5.130 125.271 120.300 -0.265 0.000 2.336 188 Y HA 0.232 4.782 4.550 0.000 0.000 0.335 188 Y C 1.355 176.983 175.900 -0.452 0.000 1.046 188 Y CA -0.326 57.644 58.100 -0.217 0.000 1.198 188 Y CB 1.271 39.725 38.460 -0.011 0.000 1.182 188 Y HN 0.727 nan 8.280 nan 0.000 0.502 189 T N 0.961 115.035 114.554 -0.799 0.000 3.014 189 T HA 0.176 4.526 4.350 0.000 0.000 0.263 189 T C 1.323 175.563 174.700 -0.768 0.000 1.078 189 T CA 0.483 62.197 62.100 -0.644 0.000 1.135 189 T CB -0.493 68.140 68.868 -0.393 0.000 0.895 189 T HN 1.476 nan 8.240 nan 0.000 0.480 190 G N 0.631 108.600 108.800 -1.385 0.000 2.212 190 G HA2 -0.115 3.845 3.960 0.000 0.000 0.255 190 G HA3 -0.115 3.845 3.960 0.000 0.000 0.255 190 G C -0.173 174.300 174.900 -0.712 0.000 1.062 190 G CA -0.071 44.514 45.100 -0.858 0.000 0.815 190 G HN 0.772 nan 8.290 nan 0.000 0.497 191 V N -0.694 118.777 119.914 -0.738 0.000 2.823 191 V HA 0.774 4.894 4.120 0.000 0.000 0.312 191 V C 0.438 176.308 176.094 -0.374 0.000 1.072 191 V CA -0.616 61.236 62.300 -0.747 0.000 0.937 191 V CB 1.819 33.184 31.823 -0.764 0.000 1.013 191 V HN 0.364 nan 8.190 nan 0.000 0.430 197 S N 1.203 116.834 115.700 -0.115 0.000 2.378 197 S HA -0.260 4.210 4.470 0.000 0.000 0.229 197 S C 2.269 176.866 174.600 -0.005 0.000 1.052 197 S CA 2.923 61.088 58.200 -0.058 0.000 1.084 197 S CB -0.342 62.817 63.200 -0.069 0.000 0.950 197 S HN 1.303 nan 8.310 nan 0.000 0.440 198 S N 0.643 116.303 115.700 -0.068 0.000 2.414 198 S HA 0.042 4.512 4.470 0.000 0.000 0.227 198 S C 1.639 176.189 174.600 -0.084 0.000 1.022 198 S CA 0.513 58.677 58.200 -0.060 0.000 0.958 198 S CB -0.316 62.840 63.200 -0.072 0.000 0.797 198 S HN 0.357 nan 8.310 nan 0.000 0.493 199 E N 0.898 120.993 120.200 -0.174 0.000 2.085 199 E HA -0.149 4.201 4.350 0.000 0.000 0.194 199 E C 1.698 178.268 176.600 -0.051 0.000 0.994 199 E CA 1.343 57.627 56.400 -0.194 0.000 0.801 199 E CB -0.607 28.758 29.700 -0.559 0.000 0.743 199 E HN 0.797 nan 8.360 nan 0.000 0.453 200 Y N 1.392 121.646 120.300 -0.076 0.000 2.128 200 Y HA -0.261 4.290 4.550 0.000 0.000 0.284 200 Y C 2.331 178.167 175.900 -0.107 0.000 1.154 200 Y CA 2.006 60.107 58.100 0.002 0.000 1.149 200 Y CB -0.406 38.063 38.460 0.014 0.000 0.976 200 Y HN 0.024 nan 8.280 nan 0.000 0.505 201 A N 0.084 122.916 122.820 0.020 0.000 1.972 201 A HA -0.168 4.152 4.320 0.000 0.000 0.219 201 A C 2.079 179.570 177.584 -0.154 0.000 1.169 201 A CA 1.846 53.839 52.037 -0.073 0.000 0.635 201 A CB -0.531 18.470 19.000 0.000 0.000 0.810 201 A HN 0.556 nan 8.150 nan 0.000 0.446 202 E N -0.364 119.760 120.200 -0.127 0.000 2.152 202 E HA -0.100 4.250 4.350 0.000 0.000 0.192 202 E C 2.194 178.702 176.600 -0.153 0.000 0.983 202 E CA 0.416 56.754 56.400 -0.104 0.000 0.818 202 E CB -0.263 29.399 29.700 -0.063 0.000 0.758 202 E HN 0.370 nan 8.360 nan 0.000 0.467 203 R N 1.046 121.384 120.500 -0.270 0.000 2.073 203 R HA -0.100 4.240 4.340 0.000 0.000 0.234 203 R C 2.245 178.403 176.300 -0.236 0.000 1.134 203 R CA 1.119 57.010 56.100 -0.348 0.000 0.952 203 R CB -0.600 29.471 30.300 -0.383 0.000 0.850 203 R HN 0.138 nan 8.270 nan 0.000 0.433 204 K N 0.673 120.749 120.400 -0.540 0.000 2.097 204 K HA -0.134 4.186 4.320 0.000 0.000 0.205 204 K C 2.215 178.706 176.600 -0.181 0.000 1.050 204 K CA 1.319 57.223 56.287 -0.638 0.000 0.938 204 K CB 0.014 31.992 32.500 -0.870 0.000 0.718 204 K HN 0.002 nan 8.250 nan 0.000 0.442 205 R N 0.595 121.020 120.500 -0.125 0.000 2.073 205 R HA -0.079 4.261 4.340 0.000 0.000 0.234 205 R C 2.137 178.468 176.300 0.051 0.000 1.134 205 R CA 1.670 57.758 56.100 -0.021 0.000 0.952 205 R CB -0.243 30.045 30.300 -0.021 0.000 0.850 205 R HN 0.237 nan 8.270 nan 0.000 0.433 206 I N 0.762 121.356 120.570 0.040 0.000 2.439 206 I HA -0.162 4.008 4.170 0.000 0.000 0.251 206 I C 2.466 178.711 176.117 0.212 0.000 1.139 206 I CA 0.944 62.272 61.300 0.047 0.000 1.438 206 I CB -0.256 37.710 38.000 -0.056 0.000 1.085 206 I HN 0.342 nan 8.210 nan 0.000 0.427 207 A N 0.522 123.514 122.820 0.286 0.000 1.898 207 A HA -0.221 4.099 4.320 0.000 0.000 0.216 207 A C 2.171 179.979 177.584 0.373 0.000 1.181 207 A CA 1.591 53.906 52.037 0.463 0.000 0.620 207 A CB -0.501 18.807 19.000 0.512 0.000 0.819 207 A HN 0.389 nan 8.150 nan 0.000 0.442 208 E N -0.341 120.007 120.200 0.246 0.000 2.077 208 E HA -0.187 4.163 4.350 0.000 0.000 0.193 208 E C 2.008 178.702 176.600 0.157 0.000 0.989 208 E CA 1.311 57.822 56.400 0.186 0.000 0.800 208 E CB -0.139 29.638 29.700 0.127 0.000 0.746 208 E HN 0.724 nan 8.360 nan 0.000 0.452 209 E N 0.150 120.454 120.200 0.173 0.000 2.110 209 E HA -0.151 4.200 4.350 0.000 0.000 0.193 209 E C 2.176 178.853 176.600 0.129 0.000 0.988 209 E CA 1.034 57.532 56.400 0.164 0.000 0.804 209 E CB 0.039 29.904 29.700 0.274 0.000 0.745 209 E HN 0.054 nan 8.360 nan 0.000 0.458 210 S N 0.900 116.711 115.700 0.185 0.000 2.356 210 S HA -0.107 4.363 4.470 0.000 0.000 0.223 210 S C 2.012 176.507 174.600 -0.175 0.000 1.032 210 S CA 0.755 58.949 58.200 -0.011 0.000 1.005 210 S CB -0.187 62.962 63.200 -0.085 0.000 0.867 210 S HN 0.197 nan 8.310 nan 0.000 0.449 211 L N 0.695 121.876 121.223 -0.071 0.000 2.079 211 L HA -0.127 4.213 4.340 0.000 0.000 0.210 211 L C 2.726 179.585 176.870 -0.018 0.000 1.081 211 L CA 1.243 56.063 54.840 -0.033 0.000 0.752 211 L CB -0.382 41.746 42.059 0.114 0.000 0.896 211 L HN 0.226 nan 8.230 nan 0.000 0.433 212 R N 0.006 120.510 120.500 0.007 0.000 2.075 212 R HA -0.086 4.254 4.340 0.000 0.000 0.232 212 R C 2.294 178.577 176.300 -0.029 0.000 1.126 212 R CA 1.203 57.305 56.100 0.003 0.000 0.963 212 R CB -0.166 30.146 30.300 0.021 0.000 0.858 212 R HN 0.276 nan 8.270 nan 0.000 0.435 213 I N 0.663 121.199 120.570 -0.057 0.000 2.226 213 I HA -0.282 3.888 4.170 0.000 0.000 0.245 213 I C 1.630 177.700 176.117 -0.079 0.000 1.100 213 I CA 1.283 62.535 61.300 -0.081 0.000 1.374 213 I CB -0.098 37.828 38.000 -0.124 0.000 1.057 213 I HN 0.175 nan 8.210 nan 0.000 0.413 214 L N 0.585 121.749 121.223 -0.098 0.000 2.610 214 L HA 0.153 4.493 4.340 0.000 0.000 0.232 214 L C 1.438 178.278 176.870 -0.049 0.000 1.149 214 L CA 0.347 55.135 54.840 -0.086 0.000 0.872 214 L CB -0.933 41.047 42.059 -0.131 0.000 0.992 214 L HN 0.455 nan 8.230 nan 0.000 0.447 215 G N 1.091 109.870 108.800 -0.036 0.000 2.356 215 G HA2 -0.323 3.637 3.960 0.000 0.000 0.296 215 G HA3 -0.323 3.637 3.960 0.000 0.000 0.296 215 G C 0.091 174.987 174.900 -0.007 0.000 1.022 215 G CA 0.802 45.892 45.100 -0.016 0.000 0.961 215 G HN 0.539 nan 8.290 nan 0.000 0.510 216 K N -0.653 119.746 120.400 -0.002 0.000 2.375 216 K HA 0.819 5.139 4.320 0.000 0.000 0.249 216 K C 0.578 177.206 176.600 0.046 0.000 0.942 216 K CA 0.114 56.411 56.287 0.016 0.000 0.806 216 K CB 1.168 33.678 32.500 0.016 0.000 1.227 216 K HN 0.226 nan 8.250 nan 0.000 0.430 217 E N -0.093 120.134 120.200 0.044 0.000 2.371 217 E HA 0.057 4.407 4.350 0.000 0.000 0.194 217 E C 0.191 176.869 176.600 0.130 0.000 1.012 217 E CA 0.843 57.276 56.400 0.054 0.000 0.860 217 E CB 0.451 30.139 29.700 -0.020 0.000 0.811 217 E HN 0.564 nan 8.360 nan 0.000 0.502 218 S N -1.737 114.041 115.700 0.130 0.000 2.537 218 S HA 0.139 4.609 4.470 0.000 0.000 0.271 218 S C 0.572 175.266 174.600 0.156 0.000 1.148 218 S CA -0.213 58.083 58.200 0.159 0.000 0.868 218 S CB 1.151 64.394 63.200 0.073 0.000 1.115 218 S HN 0.075 nan 8.310 nan 0.000 0.461 219 S N 3.040 118.824 115.700 0.139 0.000 2.474 219 S HA -0.040 4.430 4.470 0.000 0.000 0.235 219 S C 1.316 175.945 174.600 0.048 0.000 0.997 219 S CA 0.669 58.956 58.200 0.145 0.000 0.949 219 S CB -0.469 62.656 63.200 -0.125 0.000 0.766 219 S HN 0.750 nan 8.310 nan 0.000 0.517 220 K N 1.442 121.817 120.400 -0.041 0.000 2.097 220 K HA -0.024 4.296 4.320 0.000 0.000 0.205 220 K C 2.115 178.742 176.600 0.046 0.000 1.050 220 K CA 1.330 57.597 56.287 -0.034 0.000 0.938 220 K CB -0.194 32.230 32.500 -0.128 0.000 0.718 220 K HN 0.533 nan 8.250 nan 0.000 0.442 221 E N 1.050 121.281 120.200 0.050 0.000 2.118 221 E HA -0.118 4.232 4.350 0.000 0.000 0.195 221 E C 0.413 177.056 176.600 0.071 0.000 0.992 221 E CA 0.638 57.072 56.400 0.056 0.000 0.804 221 E CB -0.076 29.653 29.700 0.047 0.000 0.741 221 E HN -0.005 nan 8.360 nan 0.000 0.458 222 V N 1.328 121.307 119.914 0.109 0.000 2.740 222 V HA 0.012 4.132 4.120 0.000 0.000 0.303 222 V C 0.500 176.655 176.094 0.101 0.000 1.054 222 V CA 0.506 62.880 62.300 0.122 0.000 1.106 222 V CB 1.297 33.271 31.823 0.253 0.000 0.957 222 V HN 0.126 nan 8.190 nan 0.000 0.486 223 T N 1.898 116.497 114.554 0.075 0.000 2.807 223 T HA 0.349 4.699 4.350 0.000 0.000 0.277 223 T C 0.755 175.490 174.700 0.058 0.000 1.006 223 T CA -0.382 61.753 62.100 0.058 0.000 1.006 223 T CB 1.909 70.800 68.868 0.039 0.000 1.274 223 T HN 0.812 nan 8.240 nan 0.000 0.569 224 E N 0.472 120.700 120.200 0.047 0.000 2.076 224 E HA 0.102 4.453 4.350 0.000 0.000 0.190 224 E C 2.370 178.991 176.600 0.034 0.000 0.979 224 E CA 1.928 58.355 56.400 0.045 0.000 0.807 224 E CB -0.294 29.428 29.700 0.037 0.000 0.761 224 E HN 0.633 nan 8.360 nan 0.000 0.454 225 K N 1.117 121.531 120.400 0.024 0.000 2.152 225 K HA -0.161 4.159 4.320 0.000 0.000 0.206 225 K C 1.805 178.411 176.600 0.009 0.000 1.048 225 K CA 1.800 58.096 56.287 0.015 0.000 0.933 225 K CB -0.988 31.518 32.500 0.010 0.000 0.721 225 K HN 0.183 nan 8.250 nan 0.000 0.447 226 D N 0.557 120.964 120.400 0.011 0.000 2.084 226 D HA -0.090 4.550 4.640 0.000 0.000 0.194 226 D C 1.966 178.260 176.300 -0.010 0.000 0.990 226 D CA 1.450 55.447 54.000 -0.006 0.000 0.826 226 D CB -0.043 40.755 40.800 -0.003 0.000 0.971 226 D HN 0.417 nan 8.370 nan 0.000 0.453 227 L N 0.586 121.824 121.223 0.024 0.000 2.265 227 L HA -0.083 4.257 4.340 0.000 0.000 0.215 227 L C 2.493 179.381 176.870 0.030 0.000 1.117 227 L CA 1.009 55.877 54.840 0.045 0.000 0.782 227 L CB -0.468 41.650 42.059 0.098 0.000 0.914 227 L HN 0.057 nan 8.230 nan 0.000 0.441 228 G N -0.167 108.645 108.800 0.019 0.000 2.484 228 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 228 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 228 G C 1.665 176.562 174.900 -0.006 0.000 1.130 228 G CA 0.185 45.291 45.100 0.010 0.000 0.784 228 G HN 0.334 nan 8.290 nan 0.000 0.543 229 K N -0.396 119.993 120.400 -0.018 0.000 2.217 229 K HA 0.166 4.486 4.320 0.000 0.000 0.202 229 K C 0.691 177.258 176.600 -0.054 0.000 1.051 229 K CA -0.028 56.237 56.287 -0.037 0.000 0.952 229 K CB -0.048 32.425 32.500 -0.045 0.000 0.736 229 K HN 0.241 nan 8.250 nan 0.000 0.453 230 L N 3.271 124.465 121.223 -0.048 0.000 2.426 230 L HA 0.125 4.465 4.340 0.000 0.000 0.271 230 L C -1.968 174.884 176.870 -0.029 0.000 1.169 230 L CA -2.085 52.724 54.840 -0.052 0.000 0.836 230 L CB -0.001 42.057 42.059 -0.000 0.000 1.112 230 L HN -0.023 nan 8.230 nan 0.000 0.465 231 P HA 0.169 nan 4.420 nan 0.000 0.273 231 P C -2.277 175.053 177.300 0.051 0.000 1.250 231 P CA -1.477 61.609 63.100 -0.024 0.000 0.793 231 P CB -0.037 31.616 31.700 -0.079 0.000 1.011 232 P HA -0.163 nan 4.420 nan 0.000 0.214 232 P C 1.716 179.001 177.300 -0.024 0.000 1.163 232 P CA 1.050 64.156 63.100 0.010 0.000 0.889 232 P CB -0.235 31.459 31.700 -0.010 0.000 0.790 233 L N -1.434 119.762 121.223 -0.045 0.000 2.093 233 L HA -0.165 4.175 4.340 0.000 0.000 0.208 233 L C 2.177 178.879 176.870 -0.280 0.000 1.085 233 L CA 2.043 56.725 54.840 -0.263 0.000 0.755 233 L CB -1.396 40.493 42.059 -0.282 0.000 0.904 233 L HN 0.005 nan 8.230 nan 0.000 0.435 234 H N -1.180 117.841 119.070 -0.082 0.000 2.387 234 H HA -0.069 4.487 4.556 0.000 0.000 0.299 234 H C 2.368 177.776 175.328 0.133 0.000 1.090 234 H CA 1.805 57.886 56.048 0.055 0.000 1.332 234 H CB -0.059 29.723 29.762 0.034 0.000 1.386 234 H HN 0.234 nan 8.280 nan 0.000 0.516 235 R N 0.888 121.500 120.500 0.185 0.000 2.093 235 R HA -0.087 4.253 4.340 0.000 0.000 0.224 235 R C 2.125 178.537 176.300 0.187 0.000 1.101 235 R CA 0.929 57.135 56.100 0.176 0.000 0.979 235 R CB 0.056 30.418 30.300 0.102 0.000 0.877 235 R HN 0.209 nan 8.270 nan 0.000 0.441 236 K N -0.055 120.399 120.400 0.090 0.000 2.009 236 K HA -0.160 4.160 4.320 0.000 0.000 0.210 236 K C 1.935 178.718 176.600 0.305 0.000 1.049 236 K CA 1.694 58.038 56.287 0.095 0.000 0.929 236 K CB -0.186 32.253 32.500 -0.101 0.000 0.714 236 K HN 0.207 nan 8.250 nan 0.000 0.440 237 F N -0.945 119.106 119.950 0.170 0.000 2.293 237 F HA -0.111 4.416 4.527 0.000 0.000 0.297 237 F C 2.107 178.155 175.800 0.414 0.000 1.089 237 F CA -0.071 58.069 58.000 0.235 0.000 1.377 237 F CB -0.018 38.986 39.000 0.007 0.000 1.051 237 F HN 0.042 nan 8.300 nan 0.000 0.511 238 F N 0.409 120.601 119.950 0.402 0.000 2.367 238 F HA -0.112 4.415 4.527 0.000 0.000 0.298 238 F C 2.422 178.346 175.800 0.207 0.000 1.094 238 F CA 0.899 59.071 58.000 0.288 0.000 1.409 238 F CB -0.299 38.826 39.000 0.207 0.000 1.064 238 F HN -0.257 nan 8.300 nan 0.000 0.528 239 S N -0.669 115.238 115.700 0.345 0.000 2.399 239 S HA -0.233 4.237 4.470 0.000 0.000 0.231 239 S C 1.733 176.405 174.600 0.120 0.000 1.022 239 S CA 1.166 59.492 58.200 0.209 0.000 0.983 239 S CB -0.690 62.628 63.200 0.196 0.000 0.803 239 S HN 0.623 nan 8.310 nan 0.000 0.480 240 Y N 2.440 122.802 120.300 0.102 0.000 2.097 240 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 240 Y C 1.814 177.627 175.900 -0.145 0.000 1.152 240 Y CA 1.489 59.589 58.100 -0.000 0.000 1.136 240 Y CB -0.553 37.925 38.460 0.029 0.000 0.975 240 Y HN 0.174 nan 8.280 nan 0.000 0.498 241 I N -0.588 119.765 120.570 -0.361 0.000 2.286 241 I HA -0.288 3.882 4.170 0.000 0.000 0.248 241 I C 2.209 178.046 176.117 -0.466 0.000 1.115 241 I CA 1.195 62.148 61.300 -0.577 0.000 1.392 241 I CB -0.534 37.083 38.000 -0.637 0.000 1.065 241 I HN 0.156 nan 8.210 nan 0.000 0.418 242 V N 0.655 120.393 119.914 -0.294 0.000 2.453 242 V HA -0.195 3.925 4.120 0.000 0.000 0.247 242 V C 2.562 178.578 176.094 -0.130 0.000 1.048 242 V CA 1.632 63.856 62.300 -0.125 0.000 1.049 242 V CB -0.706 31.136 31.823 0.031 0.000 0.672 242 V HN 0.352 nan 8.190 nan 0.000 0.457 243 R N -0.287 120.102 120.500 -0.185 0.000 2.081 243 R HA -0.137 4.203 4.340 0.000 0.000 0.235 243 R C 2.370 178.520 176.300 -0.250 0.000 1.131 243 R CA 1.414 57.407 56.100 -0.180 0.000 0.960 243 R CB -0.247 29.961 30.300 -0.154 0.000 0.856 243 R HN 0.553 nan 8.270 nan 0.000 0.436 244 E N 0.387 120.308 120.200 -0.466 0.000 2.072 244 E HA -0.135 4.215 4.350 0.000 0.000 0.191 244 E C 1.668 178.178 176.600 -0.149 0.000 0.985 244 E CA 0.788 56.967 56.400 -0.369 0.000 0.801 244 E CB -0.012 29.366 29.700 -0.536 0.000 0.750 244 E HN 0.292 nan 8.360 nan 0.000 0.452 245 N N 0.996 119.630 118.700 -0.111 0.000 2.069 245 N HA -0.180 4.560 4.740 0.000 0.000 0.191 245 N C 1.762 177.360 175.510 0.147 0.000 1.031 245 N CA 1.392 54.515 53.050 0.122 0.000 0.852 245 N CB -0.478 38.068 38.487 0.098 0.000 1.018 245 N HN 0.130 nan 8.380 nan 0.000 0.423 246 A N 1.247 124.092 122.820 0.041 0.000 1.940 246 A HA -0.128 4.192 4.320 0.000 0.000 0.219 246 A C 2.266 179.840 177.584 -0.016 0.000 1.176 246 A CA 1.304 53.348 52.037 0.011 0.000 0.631 246 A CB -0.397 18.599 19.000 -0.006 0.000 0.814 246 A HN 0.253 nan 8.150 nan 0.000 0.446 247 R N -0.985 119.499 120.500 -0.026 0.000 2.119 247 R HA 0.008 4.348 4.340 0.000 0.000 0.222 247 R C 1.961 178.257 176.300 -0.007 0.000 1.088 247 R CA 1.075 57.161 56.100 -0.023 0.000 0.984 247 R CB -0.301 29.979 30.300 -0.034 0.000 0.884 247 R HN 0.403 nan 8.270 nan 0.000 0.447 248 V N 1.509 121.435 119.914 0.020 0.000 2.407 248 V HA -0.216 3.904 4.120 0.000 0.000 0.248 248 V C 2.208 178.291 176.094 -0.018 0.000 1.055 248 V CA 1.550 63.885 62.300 0.059 0.000 1.049 248 V CB -0.329 31.593 31.823 0.165 0.000 0.662 248 V HN 0.310 nan 8.190 nan 0.000 0.455 249 L N -0.622 120.542 121.223 -0.097 0.000 2.141 249 L HA -0.099 4.241 4.340 0.000 0.000 0.209 249 L C 2.633 179.408 176.870 -0.158 0.000 1.094 249 L CA 1.234 55.941 54.840 -0.222 0.000 0.763 249 L CB -0.570 41.351 42.059 -0.231 0.000 0.908 249 L HN 0.364 nan 8.230 nan 0.000 0.437 250 E N -0.045 120.102 120.200 -0.088 0.000 2.076 250 E HA -0.106 4.244 4.350 0.000 0.000 0.190 250 E C 2.384 178.951 176.600 -0.056 0.000 0.979 250 E CA 0.828 57.188 56.400 -0.066 0.000 0.807 250 E CB 0.002 29.678 29.700 -0.039 0.000 0.761 250 E HN 0.269 nan 8.360 nan 0.000 0.454 251 V N 1.889 121.783 119.914 -0.034 0.000 2.407 251 V HA -0.245 3.875 4.120 0.000 0.000 0.248 251 V C 2.617 178.691 176.094 -0.033 0.000 1.055 251 V CA 1.752 64.045 62.300 -0.012 0.000 1.049 251 V CB -0.546 31.295 31.823 0.030 0.000 0.662 251 V HN 0.208 nan 8.190 nan 0.000 0.455 252 R N 0.028 120.479 120.500 -0.081 0.000 2.081 252 R HA -0.184 4.156 4.340 0.000 0.000 0.235 252 R C 1.916 178.131 176.300 -0.142 0.000 1.131 252 R CA 2.012 58.023 56.100 -0.147 0.000 0.960 252 R CB -0.342 29.742 30.300 -0.360 0.000 0.856 252 R HN 0.469 nan 8.270 nan 0.000 0.436 253 D N -0.021 120.296 120.400 -0.137 0.000 2.269 253 D HA -0.032 4.608 4.640 0.000 0.000 0.208 253 D C 1.541 177.796 176.300 -0.075 0.000 0.963 253 D CA 1.062 54.996 54.000 -0.109 0.000 0.864 253 D CB 0.138 40.876 40.800 -0.103 0.000 0.936 253 D HN 0.372 nan 8.370 nan 0.000 0.505 254 A N 0.522 123.305 122.820 -0.063 0.000 1.874 254 A HA 0.027 4.347 4.320 0.000 0.000 0.214 254 A C 1.485 179.035 177.584 -0.057 0.000 1.189 254 A CA 0.353 52.358 52.037 -0.052 0.000 0.615 254 A CB -0.403 18.572 19.000 -0.042 0.000 0.830 254 A HN 0.117 nan 8.150 nan 0.000 0.443 258 G N 1.860 110.628 108.800 -0.054 0.000 2.600 258 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 258 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 258 G C -0.697 174.162 174.900 -0.068 0.000 1.142 258 G CA 0.170 45.231 45.100 -0.066 0.000 0.994 258 G HN 0.218 nan 8.290 nan 0.000 0.511 259 D N -0.147 120.209 120.400 -0.074 0.000 2.513 259 D HA 0.561 5.202 4.640 0.000 0.000 0.295 259 D C 1.784 178.038 176.300 -0.076 0.000 1.202 259 D CA 0.394 54.357 54.000 -0.062 0.000 0.849 259 D CB 0.011 40.784 40.800 -0.046 0.000 1.116 259 D HN 0.859 nan 8.370 nan 0.000 0.502 260 I N 1.455 121.964 120.570 -0.101 0.000 2.454 260 I HA -0.098 4.072 4.170 0.000 0.000 0.254 260 I C 2.118 178.200 176.117 -0.059 0.000 1.156 260 I CA 2.271 63.500 61.300 -0.118 0.000 1.433 260 I CB -1.435 36.469 38.000 -0.160 0.000 1.082 260 I HN 0.474 nan 8.210 nan 0.000 0.432 261 E N 0.424 120.600 120.200 -0.041 0.000 2.077 261 E HA -0.283 4.067 4.350 0.000 0.000 0.193 261 E C 2.287 178.881 176.600 -0.010 0.000 0.989 261 E CA 1.659 58.048 56.400 -0.018 0.000 0.800 261 E CB -0.671 29.020 29.700 -0.015 0.000 0.746 261 E HN 0.860 nan 8.360 nan 0.000 0.452 262 K N -0.383 120.007 120.400 -0.017 0.000 2.155 262 K HA -0.006 4.314 4.320 0.000 0.000 0.203 262 K C 2.199 178.797 176.600 -0.004 0.000 1.052 262 K CA 0.945 57.226 56.287 -0.009 0.000 0.948 262 K CB -0.099 32.390 32.500 -0.017 0.000 0.728 262 K HN 0.247 nan 8.250 nan 0.000 0.448 263 V N 0.413 120.320 119.914 -0.012 0.000 2.358 263 V HA -0.161 3.959 4.120 0.000 0.000 0.246 263 V C 2.276 178.384 176.094 0.024 0.000 1.047 263 V CA 2.116 64.418 62.300 0.004 0.000 1.035 263 V CB -0.740 31.078 31.823 -0.009 0.000 0.658 263 V HN 0.580 nan 8.190 nan 0.000 0.452 264 G N 0.038 108.849 108.800 0.019 0.000 2.421 264 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 264 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 264 G C 1.808 176.731 174.900 0.039 0.000 1.171 264 G CA 1.439 46.558 45.100 0.032 0.000 0.775 264 G HN 0.558 nan 8.290 nan 0.000 0.543 265 K N 0.453 120.876 120.400 0.038 0.000 2.283 265 K HA 0.267 4.587 4.320 0.000 0.000 0.202 265 K C 2.282 178.917 176.600 0.059 0.000 1.048 265 K CA 1.132 57.451 56.287 0.054 0.000 0.948 265 K CB -0.457 32.070 32.500 0.046 0.000 0.742 265 K HN 0.468 nan 8.250 nan 0.000 0.458 266 I N 0.261 120.857 120.570 0.044 0.000 2.333 266 I HA -0.150 4.020 4.170 0.000 0.000 0.246 266 I C 2.398 178.545 176.117 0.050 0.000 1.106 266 I CA 0.685 62.010 61.300 0.042 0.000 1.411 266 I CB -0.080 37.935 38.000 0.025 0.000 1.082 266 I HN 0.202 nan 8.210 nan 0.000 0.420 267 L N 0.270 121.522 121.223 0.048 0.000 2.012 267 L HA -0.243 4.097 4.340 0.000 0.000 0.210 267 L C 2.632 179.525 176.870 0.039 0.000 1.073 267 L CA 1.874 56.741 54.840 0.044 0.000 0.748 267 L CB -1.122 40.962 42.059 0.041 0.000 0.891 267 L HN 0.319 nan 8.230 nan 0.000 0.431 268 T N -1.525 113.058 114.554 0.049 0.000 2.737 268 T HA -0.174 4.176 4.350 0.000 0.000 0.265 268 T C 1.880 176.659 174.700 0.131 0.000 1.038 268 T CA 1.851 63.987 62.100 0.060 0.000 1.144 268 T CB -0.352 68.589 68.868 0.122 0.000 0.866 268 T HN 0.296 nan 8.240 nan 0.000 0.434 269 T N 1.944 116.595 114.554 0.162 0.000 2.737 269 T HA -0.098 4.252 4.350 0.000 0.000 0.269 269 T C 2.325 177.129 174.700 0.173 0.000 1.040 269 T CA 1.271 63.491 62.100 0.200 0.000 1.142 269 T CB -0.531 68.414 68.868 0.129 0.000 0.861 269 T HN 0.451 nan 8.240 nan 0.000 0.456 270 A N 0.590 123.476 122.820 0.110 0.000 1.930 270 A HA -0.124 4.196 4.320 0.000 0.000 0.217 270 A C 1.958 179.595 177.584 0.088 0.000 1.175 270 A CA 2.128 54.227 52.037 0.102 0.000 0.627 270 A CB -0.836 18.207 19.000 0.072 0.000 0.815 270 A HN 0.673 nan 8.150 nan 0.000 0.443 271 H N -1.786 117.222 119.070 -0.103 0.000 2.321 271 H HA -0.191 4.365 4.556 0.000 0.000 0.300 271 H C 1.753 176.931 175.328 -0.249 0.000 1.087 271 H CA 2.190 58.072 56.048 -0.278 0.000 1.319 271 H CB -0.410 29.011 29.762 -0.568 0.000 1.379 271 H HN 0.667 nan 8.280 nan 0.000 0.501 272 W N 0.452 121.748 121.300 -0.007 0.000 2.465 272 W HA -0.084 4.576 4.660 0.000 0.000 0.268 272 W C 2.185 178.672 176.519 -0.053 0.000 1.242 272 W CA 0.411 57.718 57.345 -0.064 0.000 1.248 272 W CB 0.142 29.627 29.460 0.043 0.000 1.118 272 W HN 0.289 nan 8.180 nan 0.000 0.587 273 D N 0.420 120.935 120.400 0.192 0.000 2.097 273 D HA -0.131 4.509 4.640 0.000 0.000 0.197 273 D C 2.138 178.490 176.300 0.085 0.000 0.984 273 D CA 1.136 55.259 54.000 0.205 0.000 0.826 273 D CB -0.300 40.677 40.800 0.294 0.000 0.973 273 D HN 0.117 nan 8.370 nan 0.000 0.460 274 L N 0.352 121.527 121.223 -0.080 0.000 2.079 274 L HA -0.186 4.154 4.340 0.000 0.000 0.210 274 L C 2.537 179.245 176.870 -0.271 0.000 1.081 274 L CA 1.380 56.014 54.840 -0.344 0.000 0.752 274 L CB -0.271 41.580 42.059 -0.346 0.000 0.896 274 L HN 0.007 nan 8.230 nan 0.000 0.433 275 A N -0.722 121.946 122.820 -0.254 0.000 1.898 275 A HA -0.139 4.181 4.320 0.000 0.000 0.214 275 A C 2.132 179.713 177.584 -0.005 0.000 1.183 275 A CA 1.267 53.204 52.037 -0.167 0.000 0.622 275 A CB -0.190 18.718 19.000 -0.154 0.000 0.824 275 A HN 0.407 nan 8.150 nan 0.000 0.444 276 E N -0.873 119.369 120.200 0.069 0.000 2.216 276 E HA 0.004 4.354 4.350 0.000 0.000 0.192 276 E C 1.320 177.979 176.600 0.098 0.000 0.973 276 E CA 0.469 56.926 56.400 0.095 0.000 0.851 276 E CB 0.139 29.909 29.700 0.117 0.000 0.804 276 E HN 0.504 nan 8.360 nan 0.000 0.477 277 N N -0.559 118.210 118.700 0.117 0.000 2.571 277 N HA -0.041 4.699 4.740 0.000 0.000 0.195 277 N C 1.160 176.816 175.510 0.245 0.000 1.040 277 N CA 0.555 53.718 53.050 0.188 0.000 0.890 277 N CB -0.049 38.583 38.487 0.242 0.000 1.233 277 N HN 0.061 nan 8.380 nan 0.000 0.435 278 Y N 2.038 122.256 120.300 -0.135 0.000 2.544 278 Y HA 0.128 4.678 4.550 0.000 0.000 0.286 278 Y C 0.072 175.766 175.900 -0.343 0.000 1.141 278 Y CA 0.450 58.315 58.100 -0.392 0.000 1.299 278 Y CB 0.266 38.178 38.460 -0.913 0.000 1.030 278 Y HN -0.111 nan 8.280 nan 0.000 0.543 279 R N -0.571 119.867 120.500 -0.103 0.000 3.422 279 R HA -0.146 4.194 4.340 0.000 0.000 0.267 279 R C 0.455 176.610 176.300 -0.241 0.000 1.074 279 R CA 0.929 56.978 56.100 -0.085 0.000 0.718 279 R CB -2.736 27.605 30.300 0.068 0.000 1.157 279 R HN 0.356 nan 8.270 nan 0.000 0.440 280 V N -4.754 114.868 119.914 -0.486 0.000 3.477 280 V HA 0.355 4.475 4.120 0.000 0.000 0.297 280 V C 1.058 176.556 176.094 -0.994 0.000 1.433 280 V CA 0.336 61.964 62.300 -1.119 0.000 1.052 280 V CB 1.303 32.647 31.823 -0.798 0.000 0.895 280 V HN 0.194 nan 8.190 nan 0.000 0.438 281 S N 0.367 115.760 115.700 -0.512 0.000 2.632 281 S HA 0.706 5.176 4.470 0.000 0.000 0.267 281 S C 0.272 174.753 174.600 -0.198 0.000 1.193 281 S CA 0.438 58.454 58.200 -0.307 0.000 1.003 281 S CB 1.290 64.357 63.200 -0.222 0.000 1.073 281 S HN 1.123 nan 8.310 nan 0.000 0.553 282 C N -1.158 118.108 119.300 -0.057 0.000 3.336 282 C HA 0.658 5.118 4.460 0.000 0.000 0.339 282 C C 1.414 176.447 174.990 0.072 0.000 1.468 282 C CA -0.127 58.904 59.018 0.022 0.000 1.287 282 C CB 0.589 28.339 27.740 0.018 0.000 1.682 282 C HN 0.747 nan 8.230 nan 0.000 0.451 283 E N 0.102 120.365 120.200 0.104 0.000 2.150 283 E HA 0.004 4.354 4.350 0.000 0.000 0.193 283 E C 2.066 178.728 176.600 0.104 0.000 0.985 283 E CA 2.572 59.072 56.400 0.166 0.000 0.814 283 E CB -0.543 29.299 29.700 0.236 0.000 0.752 283 E HN 1.023 nan 8.360 nan 0.000 0.466 284 E N 0.142 120.287 120.200 -0.092 0.000 2.047 284 E HA 0.011 4.361 4.350 0.000 0.000 0.191 284 E C 2.350 178.872 176.600 -0.129 0.000 0.987 284 E CA 1.751 57.923 56.400 -0.379 0.000 0.799 284 E CB -1.477 27.965 29.700 -0.430 0.000 0.752 284 E HN 0.713 nan 8.360 nan 0.000 0.449 285 L N 0.928 122.121 121.223 -0.049 0.000 2.093 285 L HA -0.071 4.269 4.340 0.000 0.000 0.208 285 L C 2.287 179.154 176.870 -0.004 0.000 1.085 285 L CA 2.657 57.492 54.840 -0.008 0.000 0.755 285 L CB -1.136 40.932 42.059 0.014 0.000 0.904 285 L HN 0.397 nan 8.230 nan 0.000 0.435 286 D N -0.587 119.875 120.400 0.102 0.000 2.264 286 D HA -0.037 4.603 4.640 0.000 0.000 0.208 286 D C 2.177 178.600 176.300 0.206 0.000 0.966 286 D CA 1.655 55.780 54.000 0.207 0.000 0.864 286 D CB -0.248 40.770 40.800 0.363 0.000 0.933 286 D HN 0.634 nan 8.370 nan 0.000 0.499 287 F N 0.281 120.340 119.950 0.183 0.000 2.234 287 F HA 0.096 4.623 4.527 0.000 0.000 0.296 287 F C 2.698 178.524 175.800 0.043 0.000 1.089 287 F CA 1.204 59.317 58.000 0.187 0.000 1.343 287 F CB -1.566 37.649 39.000 0.360 0.000 1.040 287 F HN 0.149 nan 8.300 nan 0.000 0.498 288 F N 0.646 120.568 119.950 -0.047 0.000 2.269 288 F HA 0.207 4.734 4.527 0.000 0.000 0.301 288 F C 2.583 178.249 175.800 -0.223 0.000 1.082 288 F CA 2.015 59.867 58.000 -0.247 0.000 1.360 288 F CB -1.324 37.542 39.000 -0.223 0.000 1.041 288 F HN 0.483 nan 8.300 nan 0.000 0.512 289 V N 0.223 120.011 119.914 -0.209 0.000 2.379 289 V HA 0.062 4.182 4.120 0.000 0.000 0.243 289 V C 2.329 178.409 176.094 -0.024 0.000 1.035 289 V CA 2.934 65.090 62.300 -0.240 0.000 1.035 289 V CB -1.586 29.877 31.823 -0.599 0.000 0.673 289 V HN 0.566 nan 8.190 nan 0.000 0.457 290 K N 0.576 121.038 120.400 0.104 0.000 2.155 290 K HA 0.070 4.390 4.320 0.000 0.000 0.203 290 K C 2.268 178.917 176.600 0.082 0.000 1.052 290 K CA 1.953 58.350 56.287 0.184 0.000 0.948 290 K CB -1.036 31.612 32.500 0.246 0.000 0.728 290 K HN 0.846 nan 8.250 nan 0.000 0.448 291 K N 0.171 120.587 120.400 0.027 0.000 2.393 291 K HA 0.692 5.012 4.320 0.000 0.000 0.193 291 K C 1.415 177.989 176.600 -0.044 0.000 1.026 291 K CA 0.602 56.884 56.287 -0.007 0.000 1.064 291 K CB -0.538 31.950 32.500 -0.019 0.000 0.833 291 K HN 0.793 nan 8.250 nan 0.000 0.521 295 L N 1.735 122.959 121.223 0.003 0.000 2.968 295 L HA 0.313 4.653 4.340 0.000 0.000 0.235 295 L C 0.867 177.739 176.870 0.004 0.000 1.323 295 L CA 0.485 55.325 54.840 0.000 0.000 1.159 295 L CB 0.176 42.229 42.059 -0.009 0.000 1.523 295 L HN 0.361 nan 8.230 nan 0.000 0.468 296 G N 0.442 109.248 108.800 0.009 0.000 2.305 296 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 296 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 296 G C 0.446 175.354 174.900 0.012 0.000 1.036 296 G CA 0.241 45.347 45.100 0.011 0.000 0.887 296 G HN 0.620 nan 8.290 nan 0.000 0.505 297 A N -0.661 122.166 122.820 0.011 0.000 2.440 297 A HA 0.624 4.944 4.320 0.000 0.000 0.251 297 A C 1.164 178.760 177.584 0.019 0.000 1.089 297 A CA 0.517 52.562 52.037 0.012 0.000 0.779 297 A CB 0.430 19.430 19.000 0.001 0.000 1.022 297 A HN 0.988 nan 8.150 nan 0.000 0.492 298 Y N 1.512 121.825 120.300 0.022 0.000 2.181 298 Y HA 0.194 4.744 4.550 0.000 0.000 0.288 298 Y C 1.681 177.597 175.900 0.026 0.000 1.146 298 Y CA 0.402 58.514 58.100 0.021 0.000 1.164 298 Y CB -0.385 38.086 38.460 0.017 0.000 0.982 298 Y HN 1.193 nan 8.280 nan 0.000 0.515 299 G N -2.310 106.507 108.800 0.029 0.000 2.579 299 G HA2 0.638 4.598 3.960 0.000 0.000 0.292 299 G HA3 0.638 4.598 3.960 0.000 0.000 0.292 299 G C -1.730 173.172 174.900 0.004 0.000 1.484 299 G CA -0.262 44.853 45.100 0.025 0.000 0.813 299 G HN 0.627 nan 8.290 nan 0.000 0.515 300 A N 0.467 123.267 122.820 -0.032 0.000 2.556 300 A HA 1.030 5.350 4.320 0.000 0.000 0.294 300 A C -0.395 177.080 177.584 -0.182 0.000 1.091 300 A CA -0.677 51.300 52.037 -0.100 0.000 0.704 300 A CB 2.332 21.250 19.000 -0.135 0.000 1.300 300 A HN 1.438 nan 8.150 nan 0.000 0.406 301 R N 0.592 120.948 120.500 -0.240 0.000 3.964 301 R HA 0.287 4.627 4.340 0.000 0.000 0.244 301 R C -1.704 174.512 176.300 -0.140 0.000 1.004 301 R CA -0.707 55.250 56.100 -0.238 0.000 1.148 301 R CB 0.218 30.490 30.300 -0.047 0.000 1.234 301 R HN 1.440 nan 8.270 nan 0.000 0.567 302 L N 1.101 122.298 121.223 -0.044 0.000 2.506 302 L HA 0.445 4.785 4.340 0.000 0.000 0.281 302 L C -0.193 176.697 176.870 0.033 0.000 1.228 302 L CA 0.706 55.560 54.840 0.023 0.000 0.850 302 L CB 0.926 43.047 42.059 0.103 0.000 1.110 302 L HN 0.551 nan 8.230 nan 0.000 0.496 303 T N 2.218 116.788 114.554 0.026 0.000 2.918 303 T HA 0.739 5.089 4.350 0.000 0.000 0.286 303 T C 0.189 174.902 174.700 0.022 0.000 1.026 303 T CA 0.464 62.577 62.100 0.022 0.000 1.031 303 T CB 0.827 69.702 68.868 0.011 0.000 1.046 303 T HN 1.565 nan 8.240 nan 0.000 0.479 304 G N 1.885 110.693 108.800 0.014 0.000 2.542 304 G HA2 -0.002 3.958 3.960 0.000 0.000 0.235 304 G HA3 -0.002 3.958 3.960 0.000 0.000 0.235 304 G C 1.010 175.935 174.900 0.041 0.000 1.286 304 G CA 0.056 45.159 45.100 0.005 0.000 0.904 304 G HN 1.237 nan 8.290 nan 0.000 0.577 305 A N -0.879 121.980 122.820 0.064 0.000 1.929 305 A HA 0.590 4.910 4.320 0.000 0.000 0.216 305 A C 2.369 180.150 177.584 0.329 0.000 1.176 305 A CA 2.634 54.803 52.037 0.220 0.000 0.628 305 A CB -0.712 18.405 19.000 0.195 0.000 0.816 305 A HN 2.976 nan 8.150 nan 0.000 0.444 306 G N -3.390 105.493 108.800 0.139 0.000 2.373 306 G HA2 0.254 4.214 3.960 0.000 0.000 0.634 306 G HA3 0.254 4.214 3.960 0.000 0.000 0.634 306 G C 0.007 174.943 174.900 0.059 0.000 1.267 306 G CA -0.410 44.659 45.100 -0.052 0.000 1.008 306 G HN 1.029 nan 8.290 nan 0.000 0.497 307 F N -0.560 119.388 119.950 -0.003 0.000 3.030 307 F HA 0.141 4.668 4.527 0.000 0.000 0.309 307 F C 1.732 177.479 175.800 -0.088 0.000 0.941 307 F CA 2.080 60.057 58.000 -0.038 0.000 1.082 307 F CB -1.302 37.683 39.000 -0.025 0.000 1.113 307 F HN 2.492 nan 8.300 nan 0.000 0.716 308 G N -1.344 107.453 108.800 -0.005 0.000 2.447 308 G HA2 0.517 4.477 3.960 0.000 0.000 0.220 308 G HA3 0.517 4.477 3.960 0.000 0.000 0.220 308 G C 0.643 175.503 174.900 -0.067 0.000 1.261 308 G CA 0.270 45.303 45.100 -0.112 0.000 1.000 308 G HN 2.179 nan 8.290 nan 0.000 0.515 309 G N -1.734 107.019 108.800 -0.079 0.000 2.481 309 G HA2 0.348 4.308 3.960 0.000 0.000 0.230 309 G HA3 0.348 4.308 3.960 0.000 0.000 0.230 309 G C 0.148 175.085 174.900 0.061 0.000 1.210 309 G CA 0.734 45.859 45.100 0.041 0.000 0.936 309 G HN 2.309 nan 8.290 nan 0.000 0.583 310 S N -0.188 115.571 115.700 0.098 0.000 2.542 310 S HA 0.882 5.352 4.470 0.000 0.000 0.293 310 S C 0.506 175.154 174.600 0.079 0.000 1.089 310 S CA 0.378 58.648 58.200 0.117 0.000 0.961 310 S CB 1.719 65.009 63.200 0.149 0.000 1.062 310 S HN 1.873 nan 8.310 nan 0.000 0.483 311 A N 1.581 124.467 122.820 0.111 0.000 2.452 311 A HA 0.981 5.301 4.320 0.000 0.000 0.285 311 A C -0.321 177.309 177.584 0.076 0.000 1.209 311 A CA -0.869 51.201 52.037 0.054 0.000 0.940 311 A CB 0.329 19.327 19.000 -0.003 0.000 1.440 311 A HN 0.944 nan 8.150 nan 0.000 0.480 317 K N 0.749 121.179 120.400 0.050 0.000 2.009 317 K HA 0.079 4.399 4.320 0.000 0.000 0.210 317 K C 0.933 177.556 176.600 0.038 0.000 1.049 317 K CA 2.251 58.568 56.287 0.051 0.000 0.929 317 K CB -1.136 31.397 32.500 0.055 0.000 0.714 317 K HN 0.630 nan 8.250 nan 0.000 0.440 321 K N -0.137 120.281 120.400 0.030 0.000 2.283 321 K HA 0.232 4.552 4.320 0.000 0.000 0.202 321 K C 2.080 178.694 176.600 0.022 0.000 1.048 321 K CA 2.537 58.840 56.287 0.026 0.000 0.948 321 K CB -1.799 nan 32.500 nan 0.000 0.742 321 K HN 1.131 nan 8.250 nan 0.000 0.458 322 T N 0.413 114.979 114.554 0.020 0.000 2.812 322 T HA 0.228 4.578 4.350 0.000 0.000 0.264 322 T C 2.417 177.125 174.700 0.014 0.000 1.042 322 T CA 2.680 64.790 62.100 0.016 0.000 1.140 322 T CB -0.669 nan 68.868 nan 0.000 0.870 322 T HN 0.722 nan 8.240 nan 0.000 0.445 323 I N 1.106 121.685 120.570 0.015 0.000 2.614 323 I HA 0.434 4.604 4.170 0.000 0.000 0.258 323 I C 2.712 178.831 176.117 0.004 0.000 1.189 323 I CA 1.757 63.062 61.300 0.008 0.000 1.462 323 I CB -1.322 36.685 38.000 0.012 0.000 1.092 323 I HN 0.467 nan 8.210 nan 0.000 0.442 324 G N -0.494 108.320 108.800 0.022 0.000 2.833 324 G HA2 0.230 4.190 3.960 0.000 0.000 0.210 324 G HA3 0.230 4.190 3.960 0.000 0.000 0.210 324 G C 1.213 176.147 174.900 0.056 0.000 1.139 324 G CA 1.325 46.450 45.100 0.042 0.000 0.771 324 G HN 0.649 nan 8.290 nan 0.000 0.535 325 D N 0.877 121.300 120.400 0.038 0.000 2.289 325 D HA 0.440 5.080 4.640 0.000 0.000 0.207 325 D C 2.291 178.613 176.300 0.037 0.000 0.966 325 D CA 1.206 55.230 54.000 0.040 0.000 0.868 325 D CB -0.114 40.701 40.800 0.025 0.000 0.943 325 D HN 0.411 nan 8.370 nan 0.000 0.514 326 A N -0.184 122.649 122.820 0.021 0.000 2.095 326 A HA 0.434 4.754 4.320 0.000 0.000 0.212 326 A C 2.486 180.070 177.584 0.000 0.000 1.162 326 A CA 1.298 53.343 52.037 0.012 0.000 0.753 326 A CB -0.314 18.688 19.000 0.004 0.000 0.840 326 A HN 1.006 nan 8.150 nan 0.000 0.468 327 I N -0.989 119.566 120.570 -0.025 0.000 2.617 327 I HA 0.260 4.430 4.170 0.000 0.000 0.256 327 I C 2.607 178.727 176.117 0.005 0.000 1.167 327 I CA 1.831 63.069 61.300 -0.104 0.000 1.469 327 I CB -1.662 36.169 38.000 -0.283 0.000 1.098 327 I HN 0.493 nan 8.210 nan 0.000 0.436 328 L N 0.091 121.394 121.223 0.133 0.000 2.209 328 L HA 0.339 4.679 4.340 0.000 0.000 0.207 328 L C 2.870 179.836 176.870 0.161 0.000 1.094 328 L CA 2.098 57.089 54.840 0.253 0.000 0.790 328 L CB -2.059 40.124 42.059 0.206 0.000 0.932 328 L HN 0.738 nan 8.230 nan 0.000 0.447 329 R N 0.065 120.621 120.500 0.094 0.000 2.100 329 R HA 0.175 4.515 4.340 0.000 0.000 0.220 329 R C 2.291 178.624 176.300 0.055 0.000 1.091 329 R CA 2.146 58.285 56.100 0.063 0.000 0.986 329 R CB -1.460 28.863 30.300 0.038 0.000 0.888 329 R HN 0.857 nan 8.270 nan 0.000 0.444 330 E N -0.793 119.437 120.200 0.050 0.000 2.107 330 E HA -0.039 4.311 4.350 0.000 0.000 0.191 330 E C 2.370 179.006 176.600 0.061 0.000 0.982 330 E CA 1.533 57.953 56.400 0.033 0.000 0.809 330 E CB -1.304 28.405 29.700 0.016 0.000 0.756 330 E HN 1.030 nan 8.360 nan 0.000 0.459 331 Y N -0.275 120.111 120.300 0.144 0.000 2.243 331 Y HA 0.377 4.927 4.550 0.000 0.000 0.293 331 Y C 3.082 179.155 175.900 0.288 0.000 1.124 331 Y CA 2.136 60.414 58.100 0.297 0.000 1.159 331 Y CB -0.959 37.775 38.460 0.457 0.000 1.008 331 Y HN 0.649 nan 8.280 nan 0.000 0.527 332 L N 0.130 121.478 121.223 0.208 0.000 2.642 332 L HA 0.427 4.767 4.340 0.000 0.000 0.236 332 L C 2.368 179.276 176.870 0.063 0.000 1.169 332 L CA 2.051 56.979 54.840 0.146 0.000 0.851 332 L CB -1.830 40.294 42.059 0.109 0.000 0.968 332 L HN 0.903 nan 8.230 nan 0.000 0.453 333 A N -0.957 121.875 122.820 0.021 0.000 2.035 333 A HA 0.365 4.685 4.320 0.000 0.000 0.208 333 A C 2.562 180.059 177.584 -0.144 0.000 1.206 333 A CA 1.174 53.182 52.037 -0.047 0.000 0.773 333 A CB -0.315 18.661 19.000 -0.039 0.000 0.878 333 A HN 0.665 nan 8.150 nan 0.000 0.469 334 K N -0.524 119.725 120.400 -0.251 0.000 2.228 334 K HA 0.374 4.694 4.320 0.000 0.000 0.202 334 K C 0.312 176.388 176.600 -0.874 0.000 1.051 334 K CA 0.996 56.907 56.287 -0.627 0.000 0.960 334 K CB -0.551 31.392 32.500 -0.928 0.000 0.743 334 K HN 0.515 nan 8.250 nan 0.000 0.458 335 F N -1.367 118.568 119.950 -0.025 0.000 2.650 335 F HA 0.407 4.935 4.527 0.000 0.000 0.320 335 F C 0.826 176.517 175.800 -0.182 0.000 1.091 335 F CA -0.710 57.216 58.000 -0.123 0.000 0.962 335 F CB 2.649 41.640 39.000 -0.016 0.000 1.363 335 F HN -0.105 nan 8.300 nan 0.000 0.482 336 S N -1.904 113.678 115.700 -0.197 0.000 2.902 336 S HA 0.272 4.742 4.470 0.000 0.000 0.250 336 S C -0.563 173.899 174.600 -0.229 0.000 1.046 336 S CA -0.841 57.241 58.200 -0.197 0.000 1.069 336 S CB -0.634 62.439 63.200 -0.213 0.000 0.967 336 S HN 0.669 nan 8.310 nan 0.000 0.530 337 W N 1.953 123.296 121.300 0.072 0.000 1.622 337 W HA 0.462 5.122 4.660 0.000 0.000 0.567 337 W C 1.054 177.569 176.519 -0.005 0.000 1.934 337 W CA -0.766 56.580 57.345 0.001 0.000 2.156 337 W CB 0.234 29.649 29.460 -0.076 0.000 2.573 337 W HN 0.007 nan 8.180 nan 0.000 0.828 338 K N 0.765 121.311 120.400 0.243 0.000 2.814 338 K HA 0.472 4.792 4.320 0.000 0.000 0.205 338 K C -0.918 175.718 176.600 0.060 0.000 1.093 338 K CA -0.277 56.088 56.287 0.129 0.000 1.035 338 K CB 0.836 33.419 32.500 0.138 0.000 1.220 338 K HN 0.375 nan 8.250 nan 0.000 0.576 339 A N 1.275 124.089 122.820 -0.010 0.000 2.286 339 A HA 0.696 5.016 4.320 0.000 0.000 0.286 339 A C -0.239 177.255 177.584 -0.151 0.000 1.097 339 A CA -0.365 51.562 52.037 -0.183 0.000 0.821 339 A CB 0.950 19.765 19.000 -0.309 0.000 1.076 339 A HN 0.331 nan 8.150 nan 0.000 0.490 343 V N 4.052 124.070 119.914 0.172 0.000 2.406 343 V HA 0.695 4.815 4.120 0.000 0.000 0.272 343 V C -0.425 175.730 176.094 0.101 0.000 1.043 343 V CA -0.545 61.827 62.300 0.119 0.000 0.915 343 V CB 1.453 33.325 31.823 0.081 0.000 0.988 343 V HN 0.609 nan 8.190 nan 0.000 0.466 344 V N 4.406 124.361 119.914 0.067 0.000 2.888 344 V HA 0.865 4.985 4.120 0.000 0.000 0.309 344 V C -0.027 176.056 176.094 -0.018 0.000 1.114 344 V CA -0.289 62.020 62.300 0.014 0.000 0.940 344 V CB 2.237 34.048 31.823 -0.019 0.000 1.021 344 V HN 0.997 nan 8.190 nan 0.000 0.426 345 K N 5.793 126.174 120.400 -0.032 0.000 2.281 345 K HA 0.935 5.255 4.320 0.000 0.000 0.242 345 K C -3.014 173.545 176.600 -0.068 0.000 0.971 345 K CA -1.809 54.458 56.287 -0.033 0.000 0.834 345 K CB 1.630 34.138 32.500 0.014 0.000 1.181 345 K HN 0.575 nan 8.250 nan 0.000 0.435 346 P HA 0.316 nan 4.420 nan 0.000 0.287 346 P C -0.546 176.749 177.300 -0.009 0.000 1.307 346 P CA 0.007 63.065 63.100 -0.070 0.000 0.777 346 P CB 1.224 32.865 31.700 -0.098 0.000 0.883 347 S N 0.000 115.701 115.700 0.002 0.000 2.498 347 S HA 0.000 4.470 4.470 0.000 0.000 0.327 347 S CA 0.000 58.227 58.200 0.045 0.000 1.107 347 S CB 0.000 63.268 63.200 0.113 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517