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 3k6o_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTIAXATVE KQPQYDAPYL VLDNGEKLWV VQHIVPYRDL KAGERIFGNY DATA SEQUENCE SFLEAGESGF AYNIRLNDYT LVPVQKIIGL NPDNXDSIGN XKVQIKDXWP DATA SEQUENCE SDDYLNVRFX LNFPSPQKPI LNLVVNEXIP WTKDGYAHLE LRYNNNGSQG DATA SEQUENCE RLVPGXVSFK LDDYSPENSE LKGIKVLVNP VDGEEKTYIF SYPLTGEDVP DATA SEQUENCE GFNPLDLAEL K 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.725 174.700 0.041 0.000 1.109 34 T CA 0.000 62.114 62.100 0.023 0.000 1.349 34 T CB 0.000 68.877 68.868 0.014 0.000 0.612 35 V N 0.362 120.296 119.914 0.034 0.000 2.962 35 V HA 0.922 5.052 4.120 0.017 0.000 0.313 35 V C -0.597 175.533 176.094 0.060 0.000 1.099 35 V CA -0.641 61.684 62.300 0.043 0.000 0.971 35 V CB 1.762 33.571 31.823 -0.022 0.000 1.028 35 V HN 0.136 nan 8.190 nan 0.000 0.430 36 T N 5.289 119.914 114.554 0.119 0.000 2.779 36 T HA 0.632 4.992 4.350 0.017 0.000 0.280 36 T C -0.394 174.288 174.700 -0.031 0.000 0.987 36 T CA -0.198 61.990 62.100 0.147 0.000 0.966 36 T CB 0.961 70.087 68.868 0.431 0.000 0.933 36 T HN 0.586 nan 8.240 nan 0.000 0.442 37 I N 3.592 124.125 120.570 -0.062 0.000 2.307 37 I HA 0.695 4.875 4.170 0.017 0.000 0.289 37 I C 0.418 176.499 176.117 -0.060 0.000 1.021 37 I CA -0.554 60.594 61.300 -0.252 0.000 1.224 37 I CB -0.114 37.732 38.000 -0.257 0.000 1.376 37 I HN 0.775 nan 8.210 nan 0.000 0.470 41 T N 1.082 115.668 114.554 0.053 0.000 2.807 41 T HA 0.553 4.914 4.350 0.017 0.000 0.279 41 T C -0.153 174.534 174.700 -0.023 0.000 0.993 41 T CA -0.448 61.670 62.100 0.030 0.000 0.970 41 T CB 1.408 70.349 68.868 0.121 0.000 0.950 41 T HN 0.836 nan 8.240 nan 0.000 0.441 42 V N 4.125 123.998 119.914 -0.068 0.000 2.637 42 V HA 0.286 4.416 4.120 0.017 0.000 0.296 42 V C 0.310 176.293 176.094 -0.185 0.000 1.046 42 V CA 0.009 62.226 62.300 -0.137 0.000 1.066 42 V CB 0.586 32.336 31.823 -0.122 0.000 0.968 42 V HN 0.786 nan 8.190 nan 0.000 0.483 43 E N 3.662 123.621 120.200 -0.402 0.000 2.416 43 E HA 0.658 5.018 4.350 0.017 0.000 0.273 43 E C -1.178 175.045 176.600 -0.630 0.000 0.935 43 E CA -0.965 55.152 56.400 -0.473 0.000 0.784 43 E CB 2.932 32.368 29.700 -0.440 0.000 1.301 43 E HN 0.572 nan 8.360 nan 0.000 0.454 44 K N 1.114 121.369 120.400 -0.242 0.000 2.502 44 K HA 0.483 4.814 4.320 0.017 0.000 0.257 44 K C -0.808 175.944 176.600 0.252 0.000 0.938 44 K CA -0.635 55.684 56.287 0.052 0.000 0.819 44 K CB 2.556 35.087 32.500 0.051 0.000 1.333 44 K HN 0.290 nan 8.250 nan 0.000 0.434 45 Q N 0.918 120.985 119.800 0.445 0.000 2.389 45 Q HA 0.265 4.615 4.340 0.017 0.000 0.277 45 Q C -2.112 173.974 176.000 0.144 0.000 1.082 45 Q CA -2.086 53.882 55.803 0.274 0.000 0.810 45 Q CB 2.267 31.180 28.738 0.293 0.000 1.374 45 Q HN 0.210 nan 8.270 nan 0.000 0.422 46 P HA -0.256 nan 4.420 nan 0.000 0.218 46 P C 1.055 178.326 177.300 -0.048 0.000 1.148 46 P CA 1.377 64.481 63.100 0.005 0.000 0.822 46 P CB 0.259 31.951 31.700 -0.014 0.000 0.784 47 Q N -1.499 118.180 119.800 -0.201 0.000 2.435 47 Q HA -0.099 4.251 4.340 0.017 0.000 0.207 47 Q C -0.050 175.801 176.000 -0.249 0.000 0.956 47 Q CA 0.924 56.557 55.803 -0.283 0.000 0.917 47 Q CB -0.559 27.925 28.738 -0.424 0.000 0.997 47 Q HN 0.241 nan 8.270 nan 0.000 0.497 48 Y N 1.891 122.287 120.300 0.159 0.000 2.403 48 Y HA 0.217 4.777 4.550 0.017 0.000 0.323 48 Y C 0.684 176.721 175.900 0.228 0.000 1.226 48 Y CA -1.386 56.848 58.100 0.223 0.000 1.235 48 Y CB 0.795 39.498 38.460 0.404 0.000 1.248 48 Y HN 0.081 nan 8.280 nan 0.000 0.489 49 D N -0.759 119.903 120.400 0.437 0.000 2.462 49 D HA 0.460 5.110 4.640 0.017 0.000 0.221 49 D C -0.448 175.987 176.300 0.225 0.000 1.173 49 D CA -0.067 54.094 54.000 0.268 0.000 0.831 49 D CB -0.012 40.903 40.800 0.192 0.000 1.001 49 D HN 0.490 nan 8.370 nan 0.000 0.499 50 A N 0.733 123.733 122.820 0.301 0.000 2.594 50 A HA 0.641 4.972 4.320 0.017 0.000 0.295 50 A C -2.969 174.674 177.584 0.099 0.000 1.071 50 A CA -1.339 50.740 52.037 0.070 0.000 0.685 50 A CB 1.472 20.415 19.000 -0.094 0.000 1.285 50 A HN -0.022 nan 8.150 nan 0.000 0.405 51 P HA 0.437 nan 4.420 nan 0.000 0.272 51 P C -1.240 176.041 177.300 -0.032 0.000 1.223 51 P CA 0.405 63.490 63.100 -0.024 0.000 0.784 51 P CB 0.206 31.852 31.700 -0.091 0.000 0.923 52 Y N -0.391 119.885 120.300 -0.040 0.000 2.662 52 Y HA 0.758 5.319 4.550 0.017 0.000 0.335 52 Y C -1.158 174.720 175.900 -0.036 0.000 1.066 52 Y CA -1.623 56.414 58.100 -0.104 0.000 1.116 52 Y CB 0.895 39.392 38.460 0.060 0.000 1.308 52 Y HN 0.098 nan 8.280 nan 0.000 0.502 53 L N 2.135 123.433 121.223 0.126 0.000 2.334 53 L HA 0.736 5.086 4.340 0.017 0.000 0.276 53 L C -1.127 175.842 176.870 0.166 0.000 1.014 53 L CA -1.390 53.455 54.840 0.010 0.000 0.815 53 L CB 2.066 44.029 42.059 -0.160 0.000 1.268 53 L HN 0.530 nan 8.230 nan 0.000 0.428 54 V N 3.834 123.818 119.914 0.117 0.000 2.378 54 V HA 0.372 4.502 4.120 0.017 0.000 0.288 54 V C 0.318 176.488 176.094 0.127 0.000 1.016 54 V CA -0.533 61.871 62.300 0.173 0.000 0.840 54 V CB 1.701 33.639 31.823 0.192 0.000 0.994 54 V HN 0.544 nan 8.190 nan 0.000 0.431 55 L N 2.728 124.031 121.223 0.133 0.000 2.472 55 L HA 0.251 4.601 4.340 0.017 0.000 0.260 55 L C 1.305 178.283 176.870 0.179 0.000 1.209 55 L CA -0.255 54.678 54.840 0.155 0.000 0.817 55 L CB 0.422 42.585 42.059 0.174 0.000 1.106 55 L HN 0.592 nan 8.230 nan 0.000 0.479 56 D N 0.212 120.739 120.400 0.212 0.000 2.264 56 D HA -0.123 4.527 4.640 0.017 0.000 0.208 56 D C 1.446 177.848 176.300 0.169 0.000 0.966 56 D CA 0.857 54.987 54.000 0.217 0.000 0.864 56 D CB -0.182 40.786 40.800 0.280 0.000 0.933 56 D HN 0.547 nan 8.370 nan 0.000 0.499 57 N N 0.038 118.833 118.700 0.159 0.000 2.515 57 N HA -0.007 4.744 4.740 0.017 0.000 0.191 57 N C 1.352 176.927 175.510 0.108 0.000 1.182 57 N CA 1.004 54.128 53.050 0.123 0.000 0.879 57 N CB -0.073 38.483 38.487 0.116 0.000 0.984 57 N HN 0.139 nan 8.380 nan 0.000 0.453 58 G N -0.672 108.200 108.800 0.119 0.000 2.179 58 G HA2 -0.304 3.667 3.960 0.017 0.000 0.260 58 G HA3 -0.304 3.667 3.960 0.017 0.000 0.260 58 G C -0.393 174.575 174.900 0.115 0.000 0.977 58 G CA 0.182 45.345 45.100 0.106 0.000 0.641 58 G HN 0.533 nan 8.290 nan 0.000 0.533 59 E N 0.885 121.168 120.200 0.139 0.000 2.360 59 E HA 0.389 4.749 4.350 0.017 0.000 0.269 59 E C 0.180 176.898 176.600 0.196 0.000 1.022 59 E CA 0.061 56.557 56.400 0.161 0.000 0.887 59 E CB 0.634 30.469 29.700 0.225 0.000 0.990 59 E HN 0.321 nan 8.360 nan 0.000 0.426 60 K N 3.085 123.600 120.400 0.192 0.000 2.185 60 K HA 0.401 4.731 4.320 0.017 0.000 0.269 60 K C -0.560 176.266 176.600 0.377 0.000 0.987 60 K CA -0.423 56.037 56.287 0.288 0.000 0.865 60 K CB 1.011 33.603 32.500 0.153 0.000 1.090 60 K HN 0.287 nan 8.250 nan 0.000 0.450 61 L N 2.756 124.182 121.223 0.338 0.000 2.313 61 L HA 0.396 4.747 4.340 0.017 0.000 0.283 61 L C -0.548 176.380 176.870 0.096 0.000 1.013 61 L CA -0.887 54.070 54.840 0.195 0.000 0.816 61 L CB 1.206 43.233 42.059 -0.052 0.000 1.236 61 L HN 0.584 nan 8.230 nan 0.000 0.419 62 W N 4.718 125.873 121.300 -0.242 0.000 2.338 62 W HA 0.411 5.081 4.660 0.017 0.000 0.307 62 W C -0.978 175.354 176.519 -0.311 0.000 1.167 62 W CA -0.626 56.414 57.345 -0.508 0.000 1.208 62 W CB 1.648 30.652 29.460 -0.759 0.000 1.228 62 W HN 0.142 nan 8.180 nan 0.000 0.499 63 V N 8.357 127.670 119.914 -1.002 0.000 2.387 63 V HA -0.066 4.064 4.120 0.017 0.000 0.260 63 V C 0.883 176.590 176.094 -0.645 0.000 1.054 63 V CA 0.050 61.875 62.300 -0.792 0.000 0.967 63 V CB 0.580 31.763 31.823 -1.066 0.000 1.036 63 V HN 0.569 nan 8.190 nan 0.000 0.481 64 V N 1.794 121.548 119.914 -0.268 0.000 3.621 64 V HA 0.354 4.484 4.120 0.017 0.000 0.263 64 V C 0.531 176.607 176.094 -0.029 0.000 1.272 64 V CA 0.411 62.677 62.300 -0.057 0.000 1.080 64 V CB -0.279 31.591 31.823 0.077 0.000 0.816 64 V HN 0.782 nan 8.190 nan 0.000 0.451 65 Q N 0.548 120.304 119.800 -0.074 0.000 2.389 65 Q HA 0.636 4.987 4.340 0.017 0.000 0.277 65 Q C -1.368 174.619 176.000 -0.021 0.000 1.082 65 Q CA -0.552 55.244 55.803 -0.011 0.000 0.810 65 Q CB 2.499 31.219 28.738 -0.029 0.000 1.374 65 Q HN 0.872 nan 8.270 nan 0.000 0.422 66 H N -0.815 118.181 119.070 -0.122 0.000 2.894 66 H HA 0.463 5.029 4.556 0.017 0.000 0.367 66 H C -0.509 174.806 175.328 -0.022 0.000 1.144 66 H CA -0.923 55.059 56.048 -0.110 0.000 1.180 66 H CB 1.048 30.738 29.762 -0.120 0.000 1.758 66 H HN 0.452 nan 8.280 nan 0.000 0.541 67 I N 2.264 122.772 120.570 -0.103 0.000 3.939 67 I HA 0.062 4.242 4.170 0.017 0.000 0.313 67 I C 0.593 176.680 176.117 -0.050 0.000 1.274 67 I CA 0.359 61.584 61.300 -0.126 0.000 1.301 67 I CB 0.549 38.504 38.000 -0.075 0.000 1.105 67 I HN 0.560 nan 8.210 nan 0.000 0.427 68 V N -1.634 118.329 119.914 0.083 0.000 2.960 68 V HA 0.658 4.788 4.120 0.017 0.000 0.315 68 V C -2.802 173.518 176.094 0.378 0.000 1.087 68 V CA -2.396 59.991 62.300 0.144 0.000 0.982 68 V CB 1.326 33.181 31.823 0.052 0.000 1.039 68 V HN -0.156 nan 8.190 nan 0.000 0.437 69 P HA 0.242 nan 4.420 nan 0.000 0.268 69 P C -0.951 176.578 177.300 0.383 0.000 1.205 69 P CA 0.503 63.788 63.100 0.310 0.000 0.771 69 P CB 0.011 31.802 31.700 0.152 0.000 0.858 70 Y N 1.212 121.524 120.300 0.018 0.000 2.563 70 Y HA 0.371 4.931 4.550 0.017 0.000 0.273 70 Y C 1.511 177.330 175.900 -0.134 0.000 1.034 70 Y CA -0.040 58.025 58.100 -0.059 0.000 1.217 70 Y CB -0.304 38.067 38.460 -0.148 0.000 1.380 70 Y HN -0.008 nan 8.280 nan 0.000 0.568 71 R N 1.715 121.667 120.500 -0.913 0.000 2.193 71 R HA -0.100 4.250 4.340 0.017 0.000 0.229 71 R C 0.903 176.976 176.300 -0.377 0.000 1.110 71 R CA 1.616 57.216 56.100 -0.832 0.000 0.988 71 R CB -0.276 29.648 30.300 -0.625 0.000 0.871 71 R HN 0.632 nan 8.270 nan 0.000 0.458 72 D N 0.313 120.575 120.400 -0.230 0.000 2.355 72 D HA -0.066 4.585 4.640 0.017 0.000 0.218 72 D C 0.624 176.876 176.300 -0.080 0.000 1.004 72 D CA 0.176 54.107 54.000 -0.115 0.000 0.880 72 D CB -0.045 40.719 40.800 -0.060 0.000 0.911 72 D HN 0.133 nan 8.370 nan 0.000 0.528 73 L N 0.846 122.013 121.223 -0.094 0.000 2.456 73 L HA 0.110 4.460 4.340 0.017 0.000 0.272 73 L C 0.850 177.679 176.870 -0.069 0.000 1.189 73 L CA 0.112 54.913 54.840 -0.065 0.000 0.846 73 L CB 0.544 42.552 42.059 -0.086 0.000 1.111 73 L HN -0.235 nan 8.230 nan 0.000 0.475 74 K N 2.028 122.398 120.400 -0.050 0.000 2.208 74 K HA 0.560 4.890 4.320 0.017 0.000 0.247 74 K C -0.417 176.154 176.600 -0.048 0.000 0.953 74 K CA -0.744 55.517 56.287 -0.042 0.000 0.837 74 K CB 1.821 34.307 32.500 -0.023 0.000 1.131 74 K HN 0.613 nan 8.250 nan 0.000 0.431 75 A N 0.359 123.151 122.820 -0.046 0.000 2.565 75 A HA 0.376 4.706 4.320 0.017 0.000 0.237 75 A C 1.254 178.826 177.584 -0.020 0.000 1.053 75 A CA 1.350 53.357 52.037 -0.050 0.000 0.755 75 A CB -0.774 18.206 19.000 -0.033 0.000 0.980 75 A HN 0.950 nan 8.150 nan 0.000 0.506 76 G N 1.382 110.177 108.800 -0.010 0.000 2.241 76 G HA2 -0.217 3.753 3.960 0.017 0.000 0.244 76 G HA3 -0.217 3.753 3.960 0.017 0.000 0.244 76 G C 0.167 175.081 174.900 0.023 0.000 0.998 76 G CA 0.439 45.557 45.100 0.031 0.000 0.621 76 G HN 0.894 nan 8.290 nan 0.000 0.519 77 E N 0.387 120.581 120.200 -0.009 0.000 2.398 77 E HA 0.437 4.797 4.350 0.017 0.000 0.263 77 E C 0.454 177.033 176.600 -0.036 0.000 1.046 77 E CA -0.116 56.272 56.400 -0.019 0.000 0.908 77 E CB 0.615 30.302 29.700 -0.022 0.000 0.963 77 E HN 0.337 nan 8.360 nan 0.000 0.431 78 R N 2.629 123.095 120.500 -0.057 0.000 2.514 78 R HA 0.469 4.819 4.340 0.017 0.000 0.301 78 R C -0.773 175.509 176.300 -0.030 0.000 0.962 78 R CA -0.413 55.630 56.100 -0.094 0.000 0.882 78 R CB 0.653 30.820 30.300 -0.223 0.000 1.143 78 R HN 0.565 nan 8.270 nan 0.000 0.452 79 I N -0.331 120.248 120.570 0.015 0.000 2.892 79 I HA 0.603 4.783 4.170 0.017 0.000 0.306 79 I C -1.433 174.817 176.117 0.222 0.000 1.078 79 I CA -1.090 60.280 61.300 0.116 0.000 1.032 79 I CB 2.098 40.127 38.000 0.048 0.000 1.229 79 I HN 0.529 nan 8.210 nan 0.000 0.435 80 F N 3.430 123.410 119.950 0.050 0.000 2.347 80 F HA 0.839 5.376 4.527 0.018 0.000 0.366 80 F C 0.097 175.901 175.800 0.006 0.000 1.107 80 F CA -0.776 57.227 58.000 0.005 0.000 1.058 80 F CB 0.971 39.924 39.000 -0.079 0.000 1.236 80 F HN 0.696 nan 8.300 nan 0.000 0.456 81 G N 3.807 112.446 108.800 -0.269 0.000 2.600 81 G HA2 0.279 4.249 3.960 0.017 0.000 0.303 81 G HA3 0.279 4.249 3.960 0.017 0.000 0.303 81 G C -1.694 172.573 174.900 -1.056 0.000 1.253 81 G CA -0.892 43.915 45.100 -0.488 0.000 0.974 81 G HN 0.514 nan 8.290 nan 0.000 0.483 82 N N -0.230 117.927 118.700 -0.905 0.000 2.518 82 N HA 0.418 5.168 4.740 0.017 0.000 0.254 82 N C -1.702 173.421 175.510 -0.644 0.000 0.979 82 N CA -0.495 52.125 53.050 -0.717 0.000 0.930 82 N CB 0.879 39.152 38.487 -0.357 0.000 1.152 82 N HN 0.335 nan 8.380 nan 0.000 0.505 83 Y N 0.150 120.375 120.300 -0.126 0.000 2.468 83 Y HA 0.510 5.070 4.550 0.017 0.000 0.342 83 Y C 0.353 176.142 175.900 -0.185 0.000 1.021 83 Y CA -1.125 56.833 58.100 -0.237 0.000 1.079 83 Y CB 1.699 39.897 38.460 -0.437 0.000 1.226 83 Y HN 0.214 nan 8.280 nan 0.000 0.460 84 S N 2.328 117.982 115.700 -0.077 0.000 2.498 84 S HA 0.508 4.988 4.470 0.017 0.000 0.317 84 S C -1.217 173.310 174.600 -0.122 0.000 1.090 84 S CA -0.699 57.486 58.200 -0.024 0.000 1.089 84 S CB 0.004 63.197 63.200 -0.011 0.000 0.997 84 S HN 0.388 nan 8.310 nan 0.000 0.470 85 F N 3.280 123.213 119.950 -0.029 0.000 2.413 85 F HA 0.308 4.845 4.527 0.017 0.000 0.359 85 F C 1.189 176.988 175.800 -0.002 0.000 1.122 85 F CA -0.477 57.481 58.000 -0.070 0.000 1.160 85 F CB 0.239 39.074 39.000 -0.274 0.000 1.146 85 F HN 0.514 nan 8.300 nan 0.000 0.514 86 L N 1.982 123.290 121.223 0.142 0.000 2.249 86 L HA 0.148 4.498 4.340 0.017 0.000 0.207 86 L C 0.622 177.586 176.870 0.156 0.000 1.090 86 L CA 0.535 55.446 54.840 0.119 0.000 0.802 86 L CB -0.080 42.020 42.059 0.069 0.000 0.947 86 L HN 0.618 nan 8.230 nan 0.000 0.453 87 E N -0.733 119.603 120.200 0.227 0.000 2.403 87 E HA 0.363 4.723 4.350 0.017 0.000 0.280 87 E C -1.398 175.371 176.600 0.283 0.000 1.101 87 E CA -0.684 55.848 56.400 0.220 0.000 0.856 87 E CB 1.224 31.002 29.700 0.130 0.000 1.303 87 E HN -0.109 nan 8.360 nan 0.000 0.441 88 A N 0.780 123.704 122.820 0.173 0.000 2.520 88 A HA 0.489 4.819 4.320 0.017 0.000 0.235 88 A C 0.685 178.284 177.584 0.025 0.000 1.065 88 A CA 0.913 52.956 52.037 0.010 0.000 0.764 88 A CB 0.080 19.053 19.000 -0.044 0.000 1.002 88 A HN 0.728 nan 8.150 nan 0.000 0.502 89 G N 0.102 108.887 108.800 -0.025 0.000 3.022 89 G HA2 0.614 4.584 3.960 0.017 0.000 0.157 89 G HA3 0.614 4.584 3.960 0.017 0.000 0.157 89 G C -0.233 174.666 174.900 -0.000 0.000 1.468 89 G CA 0.445 45.567 45.100 0.037 0.000 1.058 89 G HN 1.141 nan 8.290 nan 0.000 0.581 90 E N -2.502 117.707 120.200 0.015 0.000 2.392 90 E HA 0.295 4.655 4.350 0.017 0.000 0.281 90 E C -0.358 176.227 176.600 -0.025 0.000 1.088 90 E CA -0.257 56.129 56.400 -0.024 0.000 0.850 90 E CB 0.500 30.174 29.700 -0.045 0.000 1.267 90 E HN 1.016 nan 8.360 nan 0.000 0.438 91 S N -0.005 115.649 115.700 -0.075 0.000 3.587 91 S HA -0.217 4.264 4.470 0.017 0.000 0.337 91 S C 1.087 175.505 174.600 -0.303 0.000 1.119 91 S CA 2.444 60.579 58.200 -0.109 0.000 0.976 91 S CB -1.760 61.421 63.200 -0.033 0.000 0.922 91 S HN 2.149 nan 8.310 nan 0.000 0.503 92 G N -1.263 107.350 108.800 -0.310 0.000 2.176 92 G HA2 -0.257 3.714 3.960 0.017 0.000 0.232 92 G HA3 -0.257 3.714 3.960 0.017 0.000 0.232 92 G C -0.115 174.448 174.900 -0.560 0.000 0.986 92 G CA 0.051 44.894 45.100 -0.428 0.000 0.643 92 G HN 0.768 nan 8.290 nan 0.000 0.522 93 F N 1.258 121.103 119.950 -0.174 0.000 2.411 93 F HA 0.669 5.206 4.527 0.017 0.000 0.355 93 F C 1.573 177.311 175.800 -0.102 0.000 1.117 93 F CA -0.120 57.805 58.000 -0.125 0.000 1.139 93 F CB 1.319 40.254 39.000 -0.109 0.000 1.120 93 F HN 0.114 nan 8.300 nan 0.000 0.493 94 A N 3.585 126.434 122.820 0.049 0.000 1.902 94 A HA -0.080 4.251 4.320 0.017 0.000 0.217 94 A C -0.129 177.225 177.584 -0.384 0.000 1.181 94 A CA 1.556 53.489 52.037 -0.173 0.000 0.623 94 A CB -0.517 18.434 19.000 -0.080 0.000 0.818 94 A HN 0.658 nan 8.150 nan 0.000 0.443 95 Y N -1.825 118.597 120.300 0.202 0.000 2.562 95 Y HA 0.437 4.997 4.550 0.017 0.000 0.345 95 Y C -0.693 175.297 175.900 0.149 0.000 1.045 95 Y CA -1.486 56.736 58.100 0.202 0.000 1.028 95 Y CB 1.267 39.936 38.460 0.348 0.000 1.297 95 Y HN 0.034 nan 8.280 nan 0.000 0.463 96 N N 3.083 121.953 118.700 0.283 0.000 2.426 96 N HA 0.552 5.302 4.740 0.017 0.000 0.275 96 N C -0.888 174.663 175.510 0.068 0.000 1.019 96 N CA -0.373 52.779 53.050 0.169 0.000 0.941 96 N CB 1.431 40.013 38.487 0.159 0.000 1.123 96 N HN 0.724 nan 8.380 nan 0.000 0.486 97 I N -1.927 118.597 120.570 -0.077 0.000 3.002 97 I HA 0.625 4.805 4.170 0.017 0.000 0.310 97 I C -0.152 175.862 176.117 -0.172 0.000 1.087 97 I CA -1.272 59.908 61.300 -0.200 0.000 1.017 97 I CB 2.332 40.076 38.000 -0.426 0.000 1.226 97 I HN 0.200 nan 8.210 nan 0.000 0.443 98 R N 3.090 123.503 120.500 -0.145 0.000 2.294 98 R HA 0.534 4.884 4.340 0.017 0.000 0.319 98 R C -1.386 174.851 176.300 -0.104 0.000 0.984 98 R CA -0.746 55.285 56.100 -0.114 0.000 0.861 98 R CB 1.451 31.710 30.300 -0.069 0.000 1.104 98 R HN 0.750 nan 8.270 nan 0.000 0.451 99 L N 5.813 126.969 121.223 -0.110 0.000 2.282 99 L HA 0.267 4.617 4.340 0.017 0.000 0.287 99 L C 0.040 176.904 176.870 -0.009 0.000 1.075 99 L CA 0.099 54.916 54.840 -0.037 0.000 0.839 99 L CB 0.759 42.748 42.059 -0.115 0.000 1.219 99 L HN 0.720 nan 8.230 nan 0.000 0.434 100 N N 2.493 121.171 118.700 -0.037 0.000 2.300 100 N HA 0.003 4.753 4.740 0.017 0.000 0.179 100 N C -0.175 175.310 175.510 -0.042 0.000 1.016 100 N CA 0.516 53.533 53.050 -0.054 0.000 0.876 100 N CB 0.081 38.516 38.487 -0.086 0.000 0.979 100 N HN 0.658 nan 8.380 nan 0.000 0.432 101 D N -1.937 118.447 120.400 -0.025 0.000 2.798 101 D HA 0.224 4.874 4.640 0.017 0.000 0.265 101 D C -1.686 174.643 176.300 0.049 0.000 1.223 101 D CA -0.553 53.423 54.000 -0.040 0.000 0.743 101 D CB 0.561 41.292 40.800 -0.115 0.000 1.276 101 D HN 0.027 nan 8.370 nan 0.000 0.421 102 Y N -1.934 118.308 120.300 -0.097 0.000 2.750 102 Y HA 0.685 5.245 4.550 0.017 0.000 0.335 102 Y C -1.405 174.474 175.900 -0.036 0.000 1.252 102 Y CA -0.861 57.183 58.100 -0.093 0.000 1.064 102 Y CB 1.299 39.737 38.460 -0.036 0.000 1.321 102 Y HN 0.277 nan 8.280 nan 0.000 0.451 103 T N 1.777 116.406 114.554 0.124 0.000 2.900 103 T HA 0.603 4.964 4.350 0.017 0.000 0.295 103 T C -1.217 173.617 174.700 0.223 0.000 1.044 103 T CA -0.772 61.369 62.100 0.069 0.000 0.995 103 T CB 0.876 69.772 68.868 0.047 0.000 1.072 103 T HN 0.788 nan 8.240 nan 0.000 0.473 104 L N 3.525 124.840 121.223 0.154 0.000 2.416 104 L HA 0.472 4.822 4.340 0.017 0.000 0.272 104 L C -0.323 176.579 176.870 0.053 0.000 1.161 104 L CA -0.594 54.326 54.840 0.133 0.000 0.845 104 L CB 1.156 43.270 42.059 0.092 0.000 1.119 104 L HN 0.350 nan 8.230 nan 0.000 0.464 105 V N 4.551 124.474 119.914 0.015 0.000 2.384 105 V HA 0.313 4.443 4.120 0.017 0.000 0.287 105 V C -1.978 174.059 176.094 -0.095 0.000 1.020 105 V CA -1.721 60.542 62.300 -0.061 0.000 0.850 105 V CB 1.478 33.240 31.823 -0.102 0.000 0.987 105 V HN 0.624 nan 8.190 nan 0.000 0.436 106 P HA 0.171 nan 4.420 nan 0.000 0.268 106 P C -0.683 176.515 177.300 -0.170 0.000 1.205 106 P CA 0.027 63.065 63.100 -0.104 0.000 0.771 106 P CB 0.904 32.554 31.700 -0.084 0.000 0.858 107 V N 4.307 124.146 119.914 -0.126 0.000 2.384 107 V HA 0.259 4.389 4.120 0.017 0.000 0.287 107 V C 0.355 176.402 176.094 -0.077 0.000 1.020 107 V CA -0.294 61.936 62.300 -0.116 0.000 0.850 107 V CB 1.021 32.833 31.823 -0.019 0.000 0.987 107 V HN 0.500 nan 8.190 nan 0.000 0.436 108 Q N 3.182 122.909 119.800 -0.121 0.000 2.345 108 Q HA 0.535 4.885 4.340 0.017 0.000 0.268 108 Q C -0.832 175.256 176.000 0.147 0.000 1.054 108 Q CA -0.911 54.891 55.803 -0.003 0.000 0.835 108 Q CB 2.948 31.673 28.738 -0.022 0.000 1.339 108 Q HN 0.587 nan 8.270 nan 0.000 0.447 109 K N 1.199 121.688 120.400 0.148 0.000 2.154 109 K HA 0.335 4.665 4.320 0.017 0.000 0.264 109 K C -0.151 176.562 176.600 0.188 0.000 1.008 109 K CA -0.362 56.018 56.287 0.154 0.000 0.937 109 K CB 0.808 33.369 32.500 0.101 0.000 1.002 109 K HN 0.432 nan 8.250 nan 0.000 0.469 110 I N 3.787 124.447 120.570 0.150 0.000 2.752 110 I HA -0.020 4.160 4.170 0.017 0.000 0.287 110 I C 0.533 176.684 176.117 0.057 0.000 1.188 110 I CA 0.250 61.591 61.300 0.070 0.000 1.427 110 I CB 0.064 38.096 38.000 0.052 0.000 1.365 110 I HN 0.514 nan 8.210 nan 0.000 0.585 111 I N 1.833 122.412 120.570 0.015 0.000 3.067 111 I HA 0.777 4.957 4.170 0.017 0.000 0.312 111 I C 0.166 176.282 176.117 -0.002 0.000 1.073 111 I CA -0.954 60.357 61.300 0.018 0.000 1.016 111 I CB 1.861 39.870 38.000 0.016 0.000 1.227 111 I HN 0.491 nan 8.210 nan 0.000 0.456 112 G N 2.890 111.695 108.800 0.009 0.000 2.353 112 G HA2 0.505 4.475 3.960 0.017 0.000 0.284 112 G HA3 0.505 4.475 3.960 0.017 0.000 0.284 112 G C -1.082 173.809 174.900 -0.016 0.000 1.172 112 G CA -0.410 44.691 45.100 0.001 0.000 0.854 112 G HN 0.581 nan 8.290 nan 0.000 0.485 113 L N 2.506 123.710 121.223 -0.032 0.000 2.272 113 L HA 0.613 4.964 4.340 0.017 0.000 0.289 113 L C -0.322 176.525 176.870 -0.038 0.000 1.032 113 L CA -0.912 53.906 54.840 -0.037 0.000 0.810 113 L CB 0.884 42.913 42.059 -0.050 0.000 1.205 113 L HN 0.749 nan 8.230 nan 0.000 0.422 114 N N 3.343 122.023 118.700 -0.032 0.000 2.697 114 N HA 0.670 5.420 4.740 0.017 0.000 0.272 114 N C -2.537 172.954 175.510 -0.031 0.000 1.381 114 N CA -1.687 51.342 53.050 -0.034 0.000 0.797 114 N CB 0.651 39.123 38.487 -0.025 0.000 1.523 114 N HN 0.163 nan 8.380 nan 0.000 0.518 115 P HA -0.075 nan 4.420 nan 0.000 0.218 115 P C 0.033 177.320 177.300 -0.022 0.000 1.148 115 P CA 1.142 64.226 63.100 -0.027 0.000 0.822 115 P CB 0.138 31.822 31.700 -0.027 0.000 0.784 116 D N -0.870 119.519 120.400 -0.019 0.000 2.123 116 D HA -0.056 4.594 4.640 0.017 0.000 0.200 116 D C 0.917 177.208 176.300 -0.015 0.000 0.976 116 D CA 0.983 54.975 54.000 -0.015 0.000 0.831 116 D CB -0.487 40.306 40.800 -0.011 0.000 0.974 116 D HN 0.372 nan 8.370 nan 0.000 0.469 120 S N 0.289 115.974 115.700 -0.025 0.000 2.428 120 S HA 0.013 4.493 4.470 0.017 0.000 0.230 120 S C 1.996 176.575 174.600 -0.035 0.000 1.014 120 S CA 0.733 58.916 58.200 -0.029 0.000 0.957 120 S CB -0.395 62.792 63.200 -0.023 0.000 0.784 120 S HN 0.411 nan 8.310 nan 0.000 0.499 121 I N 1.611 122.162 120.570 -0.032 0.000 2.406 121 I HA 0.182 4.362 4.170 0.017 0.000 0.249 121 I C 1.703 177.795 176.117 -0.042 0.000 1.122 121 I CA 0.744 62.023 61.300 -0.035 0.000 1.431 121 I CB -1.035 36.946 38.000 -0.031 0.000 1.087 121 I HN 0.646 nan 8.210 nan 0.000 0.424 122 G N 1.257 110.035 108.800 -0.037 0.000 2.782 122 G HA2 -0.246 3.725 3.960 0.017 0.000 0.228 122 G HA3 -0.246 3.725 3.960 0.017 0.000 0.228 122 G C -0.703 174.186 174.900 -0.018 0.000 1.372 122 G CA -0.057 45.022 45.100 -0.034 0.000 0.862 122 G HN 0.442 nan 8.290 nan 0.000 0.547 126 V N 2.045 121.962 119.914 0.005 0.000 2.876 126 V HA 0.374 4.505 4.120 0.017 0.000 0.312 126 V C -1.302 174.760 176.094 -0.053 0.000 1.085 126 V CA -0.524 61.674 62.300 -0.170 0.000 0.945 126 V CB 2.093 33.724 31.823 -0.320 0.000 1.017 126 V HN 0.797 nan 8.190 nan 0.000 0.428 127 Q N 5.130 124.906 119.800 -0.039 0.000 2.360 127 Q HA 0.419 4.769 4.340 0.017 0.000 0.254 127 Q C -1.135 174.918 176.000 0.088 0.000 0.975 127 Q CA -0.653 55.171 55.803 0.035 0.000 0.912 127 Q CB 1.056 29.813 28.738 0.031 0.000 1.212 127 Q HN 0.658 nan 8.270 nan 0.000 0.452 128 I N 4.717 125.352 120.570 0.108 0.000 2.325 128 I HA 0.116 4.296 4.170 0.017 0.000 0.291 128 I C 0.811 177.030 176.117 0.171 0.000 1.019 128 I CA 0.171 61.556 61.300 0.142 0.000 1.302 128 I CB 1.274 39.334 38.000 0.099 0.000 1.401 128 I HN 0.756 nan 8.210 nan 0.000 0.485 129 K N 3.124 123.635 120.400 0.185 0.000 2.202 129 K HA 0.147 4.477 4.320 0.017 0.000 0.201 129 K C -0.024 176.714 176.600 0.229 0.000 1.051 129 K CA 0.511 56.906 56.287 0.180 0.000 0.977 129 K CB 0.581 33.172 32.500 0.152 0.000 0.792 129 K HN 0.625 nan 8.250 nan 0.000 0.469 133 P HA 0.397 nan 4.420 nan 0.000 0.284 133 P C -0.396 176.880 177.300 -0.040 0.000 1.258 133 P CA -0.043 62.897 63.100 -0.266 0.000 0.824 133 P CB 2.114 33.730 31.700 -0.141 0.000 1.038 134 S N -0.046 115.641 115.700 -0.021 0.000 2.823 134 S HA 0.283 4.764 4.470 0.017 0.000 0.316 134 S C 0.937 175.547 174.600 0.017 0.000 1.116 134 S CA -0.304 57.954 58.200 0.096 0.000 0.911 134 S CB 0.510 63.817 63.200 0.180 0.000 1.276 134 S HN 0.321 nan 8.310 nan 0.000 0.565 135 D N 0.072 120.481 120.400 0.014 0.000 2.149 135 D HA -0.089 4.562 4.640 0.017 0.000 0.198 135 D C 0.693 176.916 176.300 -0.128 0.000 0.990 135 D CA 1.722 55.681 54.000 -0.070 0.000 0.839 135 D CB -0.057 40.720 40.800 -0.038 0.000 0.948 135 D HN 0.534 nan 8.370 nan 0.000 0.460 136 D N -2.222 118.076 120.400 -0.170 0.000 2.454 136 D HA 0.068 4.719 4.640 0.017 0.000 0.214 136 D C -0.410 175.529 176.300 -0.601 0.000 1.088 136 D CA 0.139 53.865 54.000 -0.457 0.000 0.855 136 D CB 0.689 41.023 40.800 -0.776 0.000 1.025 136 D HN 0.267 nan 8.370 nan 0.000 0.502 137 Y N -0.067 120.210 120.300 -0.040 0.000 2.553 137 Y HA 0.430 4.990 4.550 0.017 0.000 0.347 137 Y C -0.595 175.234 175.900 -0.119 0.000 1.019 137 Y CA -1.252 56.811 58.100 -0.061 0.000 1.032 137 Y CB 1.740 40.134 38.460 -0.110 0.000 1.284 137 Y HN -0.303 nan 8.280 nan 0.000 0.466 138 L N 3.889 125.180 121.223 0.114 0.000 2.260 138 L HA 0.459 4.809 4.340 0.017 0.000 0.289 138 L C -0.940 175.873 176.870 -0.095 0.000 1.057 138 L CA -0.263 54.562 54.840 -0.025 0.000 0.811 138 L CB 0.122 42.209 42.059 0.047 0.000 1.184 138 L HN 0.551 nan 8.230 nan 0.000 0.429 139 N N 4.841 123.246 118.700 -0.491 0.000 2.419 139 N HA 0.450 5.201 4.740 0.017 0.000 0.277 139 N C -1.284 173.928 175.510 -0.496 0.000 1.006 139 N CA -0.317 52.281 53.050 -0.753 0.000 0.923 139 N CB 2.231 39.667 38.487 -1.752 0.000 1.140 139 N HN 0.316 nan 8.380 nan 0.000 0.488 140 V N 2.088 121.876 119.914 -0.209 0.000 2.531 140 V HA 0.426 4.556 4.120 0.017 0.000 0.301 140 V C 0.131 176.314 176.094 0.148 0.000 1.034 140 V CA -0.885 61.428 62.300 0.022 0.000 0.865 140 V CB 2.279 34.133 31.823 0.052 0.000 0.995 140 V HN 0.553 nan 8.190 nan 0.000 0.424 141 R N 4.265 124.909 120.500 0.241 0.000 2.393 141 R HA 0.786 5.136 4.340 0.017 0.000 0.310 141 R C -1.223 175.267 176.300 0.316 0.000 0.968 141 R CA -0.316 55.914 56.100 0.217 0.000 0.867 141 R CB 1.251 31.644 30.300 0.155 0.000 1.124 141 R HN 0.717 nan 8.270 nan 0.000 0.450 145 N N 1.447 120.285 118.700 0.230 0.000 2.483 145 N HA 0.343 5.093 4.740 0.017 0.000 0.264 145 N C -0.663 174.949 175.510 0.169 0.000 1.197 145 N CA -0.079 53.086 53.050 0.193 0.000 0.927 145 N CB 0.364 38.974 38.487 0.205 0.000 1.065 145 N HN 0.527 nan 8.380 nan 0.000 0.461 146 F N 3.820 123.790 119.950 0.034 0.000 2.629 146 F HA 0.097 4.635 4.527 0.018 0.000 0.377 146 F C -1.815 174.000 175.800 0.025 0.000 1.101 146 F CA -1.771 56.240 58.000 0.018 0.000 1.301 146 F CB 0.307 39.311 39.000 0.007 0.000 1.062 146 F HN 0.493 nan 8.300 nan 0.000 0.583 147 P HA 0.076 nan 4.420 nan 0.000 0.262 147 P C -1.086 176.073 177.300 -0.235 0.000 1.199 147 P CA 0.329 63.188 63.100 -0.401 0.000 0.763 147 P CB 0.511 31.918 31.700 -0.488 0.000 0.790 148 S N 2.670 118.339 115.700 -0.051 0.000 2.593 148 S HA 0.301 4.782 4.470 0.017 0.000 0.178 148 S C -1.852 172.758 174.600 0.017 0.000 1.114 148 S CA -0.659 57.564 58.200 0.039 0.000 1.199 148 S CB 0.179 63.449 63.200 0.116 0.000 1.564 148 S HN 0.267 nan 8.310 nan 0.000 0.407 149 P HA 0.196 nan 4.420 nan 0.000 0.229 149 P C -0.032 177.227 177.300 -0.069 0.000 1.160 149 P CA 0.280 63.356 63.100 -0.040 0.000 0.855 149 P CB 0.102 31.788 31.700 -0.023 0.000 0.898 150 Q N 1.623 121.393 119.800 -0.050 0.000 2.283 150 Q HA -0.024 4.326 4.340 0.017 0.000 0.301 150 Q C 0.348 176.304 176.000 -0.073 0.000 1.063 150 Q CA 0.729 56.499 55.803 -0.055 0.000 0.952 150 Q CB 0.488 29.200 28.738 -0.043 0.000 1.166 150 Q HN 0.089 nan 8.270 nan 0.000 0.381 151 K N 4.848 125.204 120.400 -0.074 0.000 2.285 151 K HA 0.281 4.611 4.320 0.017 0.000 0.286 151 K C -2.495 174.085 176.600 -0.034 0.000 1.072 151 K CA -1.475 54.767 56.287 -0.074 0.000 0.913 151 K CB 0.475 32.930 32.500 -0.075 0.000 1.067 151 K HN 0.173 nan 8.250 nan 0.000 0.479 152 P HA 0.034 nan 4.420 nan 0.000 0.269 152 P C -0.661 176.673 177.300 0.056 0.000 1.217 152 P CA -0.084 63.015 63.100 -0.002 0.000 0.783 152 P CB 0.287 32.066 31.700 0.132 0.000 0.898 153 I N -0.791 119.769 120.570 -0.016 0.000 2.433 153 I HA 0.590 4.770 4.170 0.017 0.000 0.292 153 I C -1.035 175.157 176.117 0.126 0.000 1.001 153 I CA -1.196 60.137 61.300 0.054 0.000 1.119 153 I CB 1.666 39.665 38.000 -0.001 0.000 1.289 153 I HN 0.037 nan 8.210 nan 0.000 0.438 154 L N 6.071 127.415 121.223 0.202 0.000 2.298 154 L HA 0.556 4.906 4.340 0.017 0.000 0.284 154 L C -0.986 175.997 176.870 0.188 0.000 1.013 154 L CA 0.149 55.078 54.840 0.149 0.000 0.824 154 L CB 1.073 43.074 42.059 -0.098 0.000 1.221 154 L HN 0.723 nan 8.230 nan 0.000 0.418 155 N N 3.575 122.315 118.700 0.068 0.000 2.362 155 N HA 0.675 5.425 4.740 0.017 0.000 0.299 155 N C -1.678 173.641 175.510 -0.318 0.000 1.170 155 N CA -0.691 52.364 53.050 0.009 0.000 0.825 155 N CB 1.875 40.359 38.487 -0.005 0.000 1.299 155 N HN 0.445 nan 8.380 nan 0.000 0.502 156 L N 2.367 123.264 121.223 -0.542 0.000 2.316 156 L HA 0.602 4.952 4.340 0.017 0.000 0.280 156 L C -1.031 175.643 176.870 -0.326 0.000 1.006 156 L CA -0.786 53.657 54.840 -0.662 0.000 0.836 156 L CB 0.888 42.264 42.059 -1.138 0.000 1.221 156 L HN 0.415 nan 8.230 nan 0.000 0.418 157 V N 3.311 123.077 119.914 -0.246 0.000 2.864 157 V HA 0.725 4.855 4.120 0.017 0.000 0.314 157 V C -0.639 175.352 176.094 -0.172 0.000 1.073 157 V CA -0.787 61.416 62.300 -0.161 0.000 0.956 157 V CB 1.984 33.740 31.823 -0.112 0.000 1.023 157 V HN 0.355 nan 8.190 nan 0.000 0.435 158 V N 3.627 123.460 119.914 -0.135 0.000 2.406 158 V HA 0.344 4.474 4.120 0.017 0.000 0.272 158 V C 0.430 176.482 176.094 -0.069 0.000 1.043 158 V CA -0.338 61.895 62.300 -0.111 0.000 0.915 158 V CB 0.881 32.675 31.823 -0.047 0.000 0.988 158 V HN 0.968 nan 8.190 nan 0.000 0.466 159 N N 4.912 123.569 118.700 -0.070 0.000 2.402 159 N HA 0.131 4.881 4.740 0.017 0.000 0.252 159 N C 0.100 175.552 175.510 -0.097 0.000 1.118 159 N CA 0.078 53.084 53.050 -0.075 0.000 0.945 159 N CB 0.513 38.957 38.487 -0.072 0.000 1.147 159 N HN 0.754 nan 8.380 nan 0.000 0.495 163 P HA 0.224 nan 4.420 nan 0.000 0.272 163 P C -1.041 176.101 177.300 -0.264 0.000 1.240 163 P CA 0.097 63.029 63.100 -0.280 0.000 0.791 163 P CB 0.193 31.820 31.700 -0.120 0.000 0.978 164 W N 0.500 121.783 121.300 -0.028 0.000 2.293 164 W HA 0.166 4.832 4.660 0.010 0.000 0.342 164 W C 1.111 177.594 176.519 -0.061 0.000 1.274 164 W CA -0.412 56.917 57.345 -0.026 0.000 1.290 164 W CB -0.286 29.175 29.460 0.002 0.000 1.176 164 W HN 0.296 nan 8.180 nan 0.000 0.570 165 T N -0.951 113.702 114.554 0.164 0.000 2.928 165 T HA 0.527 4.888 4.350 0.017 0.000 0.284 165 T C 0.668 175.448 174.700 0.134 0.000 1.008 165 T CA -0.490 61.633 62.100 0.039 0.000 1.057 165 T CB 1.614 70.367 68.868 -0.192 0.000 1.018 165 T HN 0.538 nan 8.240 nan 0.000 0.493 166 K N 0.253 120.716 120.400 0.106 0.000 2.404 166 K HA 0.116 4.446 4.320 0.017 0.000 0.194 166 K C 1.162 177.838 176.600 0.127 0.000 1.023 166 K CA 0.736 57.084 56.287 0.102 0.000 1.094 166 K CB -0.709 31.835 32.500 0.073 0.000 0.841 166 K HN 0.900 nan 8.250 nan 0.000 0.523 167 D N -2.305 118.211 120.400 0.193 0.000 2.349 167 D HA 0.155 4.805 4.640 0.017 0.000 0.214 167 D C 1.136 177.602 176.300 0.278 0.000 1.063 167 D CA 0.575 54.712 54.000 0.228 0.000 0.847 167 D CB -0.070 40.880 40.800 0.249 0.000 0.933 167 D HN 0.452 nan 8.370 nan 0.000 0.513 168 G N -0.488 108.443 108.800 0.219 0.000 2.162 168 G HA2 -0.313 3.657 3.960 0.017 0.000 0.260 168 G HA3 -0.313 3.657 3.960 0.017 0.000 0.260 168 G C -0.315 174.626 174.900 0.068 0.000 0.976 168 G CA 0.370 45.545 45.100 0.125 0.000 0.655 168 G HN 0.397 nan 8.290 nan 0.000 0.533 169 Y N 0.691 121.025 120.300 0.056 0.000 2.387 169 Y HA 0.653 5.212 4.550 0.015 0.000 0.330 169 Y C 0.806 176.683 175.900 -0.039 0.000 1.133 169 Y CA -0.317 57.730 58.100 -0.087 0.000 1.152 169 Y CB 1.633 39.935 38.460 -0.264 0.000 1.215 169 Y HN 0.422 nan 8.280 nan 0.000 0.466 170 A N 3.245 126.116 122.820 0.084 0.000 2.440 170 A HA 0.270 4.600 4.320 0.017 0.000 0.251 170 A C -0.776 176.783 177.584 -0.041 0.000 1.089 170 A CA -0.310 51.846 52.037 0.199 0.000 0.779 170 A CB -0.163 19.027 19.000 0.316 0.000 1.022 170 A HN 0.794 nan 8.150 nan 0.000 0.492 171 H N 2.862 122.009 119.070 0.128 0.000 2.638 171 H HA 0.521 5.087 4.556 0.017 0.000 0.317 171 H C -0.883 174.401 175.328 -0.074 0.000 1.006 171 H CA -0.174 55.898 56.048 0.040 0.000 1.222 171 H CB 1.004 30.798 29.762 0.054 0.000 1.419 171 H HN 0.528 nan 8.280 nan 0.000 0.489 172 L N 2.108 123.312 121.223 -0.033 0.000 2.309 172 L HA 0.484 4.834 4.340 0.017 0.000 0.261 172 L C -0.140 176.672 176.870 -0.096 0.000 1.021 172 L CA -0.881 53.874 54.840 -0.143 0.000 0.823 172 L CB 2.571 44.489 42.059 -0.236 0.000 1.366 172 L HN 0.505 nan 8.230 nan 0.000 0.423 173 E N 1.555 121.673 120.200 -0.137 0.000 2.293 173 E HA 0.504 4.864 4.350 0.017 0.000 0.270 173 E C -1.441 175.051 176.600 -0.179 0.000 0.879 173 E CA -0.734 55.597 56.400 -0.115 0.000 0.756 173 E CB 3.118 32.773 29.700 -0.075 0.000 1.208 173 E HN 0.348 nan 8.360 nan 0.000 0.428 174 L N 2.967 124.088 121.223 -0.171 0.000 2.276 174 L HA 0.420 4.771 4.340 0.017 0.000 0.286 174 L C -0.247 176.554 176.870 -0.114 0.000 1.061 174 L CA -0.644 54.067 54.840 -0.215 0.000 0.807 174 L CB 0.513 42.434 42.059 -0.229 0.000 1.177 174 L HN 0.283 nan 8.230 nan 0.000 0.429 175 R N 3.654 124.097 120.500 -0.095 0.000 2.439 175 R HA 0.310 4.660 4.340 0.017 0.000 0.310 175 R C -1.271 175.056 176.300 0.046 0.000 0.955 175 R CA -0.750 55.336 56.100 -0.023 0.000 0.853 175 R CB 1.813 32.087 30.300 -0.042 0.000 1.171 175 R HN 0.357 nan 8.270 nan 0.000 0.449 176 Y N 2.433 122.703 120.300 -0.049 0.000 2.342 176 Y HA 0.443 5.003 4.550 0.017 0.000 0.334 176 Y C -0.651 175.255 175.900 0.009 0.000 1.067 176 Y CA -0.891 57.199 58.100 -0.016 0.000 1.128 176 Y CB 1.329 39.792 38.460 0.005 0.000 1.200 176 Y HN 0.424 nan 8.280 nan 0.000 0.464 177 N N 4.034 122.375 118.700 -0.600 0.000 2.430 177 N HA 0.113 4.863 4.740 0.017 0.000 0.290 177 N C -0.376 174.671 175.510 -0.773 0.000 1.063 177 N CA -0.501 52.230 53.050 -0.532 0.000 0.883 177 N CB 0.834 39.181 38.487 -0.232 0.000 1.465 177 N HN 0.850 nan 8.380 nan 0.000 0.493 178 N N 2.451 120.756 118.700 -0.659 0.000 2.467 178 N HA -0.014 4.736 4.740 0.017 0.000 0.184 178 N C -0.506 174.905 175.510 -0.164 0.000 1.106 178 N CA 0.222 53.050 53.050 -0.370 0.000 0.892 178 N CB -0.263 38.169 38.487 -0.092 0.000 0.969 178 N HN 0.423 nan 8.380 nan 0.000 0.454 179 N N 0.079 118.686 118.700 -0.155 0.000 2.725 179 N HA -0.157 4.593 4.740 0.017 0.000 0.251 179 N C 0.949 176.427 175.510 -0.053 0.000 1.031 179 N CA 1.245 54.240 53.050 -0.090 0.000 0.720 179 N CB -1.496 36.941 38.487 -0.083 0.000 0.930 179 N HN 0.746 nan 8.380 nan 0.000 0.543 180 G N -1.990 106.786 108.800 -0.040 0.000 2.347 180 G HA2 -0.354 3.616 3.960 0.017 0.000 0.247 180 G HA3 -0.354 3.616 3.960 0.017 0.000 0.247 180 G C 0.185 175.088 174.900 0.004 0.000 1.037 180 G CA 0.515 45.606 45.100 -0.014 0.000 0.622 180 G HN 0.589 nan 8.290 nan 0.000 0.521 181 S N 1.400 117.102 115.700 0.003 0.000 2.465 181 S HA 0.355 4.835 4.470 0.017 0.000 0.307 181 S C 1.093 175.732 174.600 0.066 0.000 1.187 181 S CA 0.308 58.528 58.200 0.032 0.000 1.141 181 S CB 1.022 64.236 63.200 0.023 0.000 1.108 181 S HN 0.583 nan 8.310 nan 0.000 0.525 182 Q N 1.923 121.764 119.800 0.069 0.000 2.319 182 Q HA 0.159 4.509 4.340 0.017 0.000 0.202 182 Q C 1.405 177.459 176.000 0.091 0.000 0.896 182 Q CA -0.328 55.522 55.803 0.078 0.000 0.942 182 Q CB 0.366 29.139 28.738 0.058 0.000 1.083 182 Q HN 0.763 nan 8.270 nan 0.000 0.510 183 G N 1.908 110.776 108.800 0.112 0.000 2.527 183 G HA2 -0.009 3.961 3.960 0.017 0.000 0.279 183 G HA3 -0.009 3.961 3.960 0.017 0.000 0.279 183 G C -0.127 174.844 174.900 0.119 0.000 1.374 183 G CA -0.673 44.504 45.100 0.128 0.000 1.053 183 G HN 0.339 nan 8.290 nan 0.000 0.539 184 R N -0.855 119.704 120.500 0.099 0.000 2.623 184 R HA 0.191 4.541 4.340 0.017 0.000 0.271 184 R C -0.361 175.993 176.300 0.090 0.000 1.043 184 R CA -0.397 55.737 56.100 0.057 0.000 1.083 184 R CB 0.232 30.524 30.300 -0.015 0.000 0.974 184 R HN 0.249 nan 8.270 nan 0.000 0.436 185 L N 3.421 124.678 121.223 0.057 0.000 2.416 185 L HA 0.252 4.603 4.340 0.017 0.000 0.272 185 L C 0.242 177.128 176.870 0.027 0.000 1.161 185 L CA -0.525 54.343 54.840 0.047 0.000 0.845 185 L CB 1.174 43.248 42.059 0.024 0.000 1.119 185 L HN 0.613 nan 8.230 nan 0.000 0.464 186 V N 1.177 121.101 119.914 0.017 0.000 2.962 186 V HA 0.689 4.819 4.120 0.017 0.000 0.313 186 V C -2.705 173.329 176.094 -0.100 0.000 1.099 186 V CA -2.405 59.890 62.300 -0.008 0.000 0.971 186 V CB 1.739 33.603 31.823 0.068 0.000 1.028 186 V HN 0.485 nan 8.190 nan 0.000 0.430 187 P HA 0.688 nan 4.420 nan 0.000 0.277 187 P C -0.048 177.092 177.300 -0.266 0.000 1.240 187 P CA 0.251 63.248 63.100 -0.173 0.000 0.798 187 P CB 1.352 32.999 31.700 -0.089 0.000 0.979 191 S N 5.132 120.518 115.700 -0.523 0.000 2.552 191 S HA 0.764 5.244 4.470 0.017 0.000 0.314 191 S C -1.083 173.286 174.600 -0.384 0.000 1.099 191 S CA -0.241 57.691 58.200 -0.446 0.000 1.070 191 S CB 1.101 63.952 63.200 -0.582 0.000 0.998 191 S HN 0.524 nan 8.310 nan 0.000 0.474 192 F N 2.550 122.517 119.950 0.028 0.000 2.410 192 F HA 0.371 4.909 4.527 0.019 0.000 0.349 192 F C 0.937 176.834 175.800 0.161 0.000 1.117 192 F CA -0.821 57.220 58.000 0.068 0.000 1.104 192 F CB 0.779 39.775 39.000 -0.008 0.000 1.122 192 F HN 0.258 nan 8.300 nan 0.000 0.483 193 K N 4.202 124.785 120.400 0.305 0.000 2.412 193 K HA 0.110 4.440 4.320 0.017 0.000 0.284 193 K C 0.846 177.510 176.600 0.106 0.000 1.046 193 K CA -0.005 56.356 56.287 0.124 0.000 0.999 193 K CB 0.709 33.251 32.500 0.070 0.000 0.941 193 K HN 0.757 nan 8.250 nan 0.000 0.474 194 L N 2.522 123.764 121.223 0.033 0.000 2.179 194 L HA -0.177 4.173 4.340 0.017 0.000 0.208 194 L C 0.706 177.664 176.870 0.146 0.000 1.096 194 L CA 0.589 55.498 54.840 0.115 0.000 0.779 194 L CB -0.281 41.833 42.059 0.091 0.000 0.922 194 L HN 0.832 nan 8.230 nan 0.000 0.443 195 D N 0.096 120.516 120.400 0.033 0.000 4.049 195 D HA -0.329 4.322 4.640 0.017 0.000 0.154 195 D C 0.923 177.211 176.300 -0.020 0.000 0.764 195 D CA 2.159 56.163 54.000 0.007 0.000 1.058 195 D CB -0.791 40.033 40.800 0.040 0.000 0.472 195 D HN 0.200 nan 8.370 nan 0.000 0.449 196 D N -0.636 119.714 120.400 -0.084 0.000 2.348 196 D HA -0.038 4.612 4.640 0.017 0.000 0.216 196 D C 1.520 177.631 176.300 -0.316 0.000 0.970 196 D CA 0.624 54.482 54.000 -0.236 0.000 0.889 196 D CB -0.316 40.270 40.800 -0.356 0.000 0.912 196 D HN 0.456 nan 8.370 nan 0.000 0.524 197 Y N 0.437 120.774 120.300 0.061 0.000 2.461 197 Y HA 0.130 4.684 4.550 0.007 0.000 0.277 197 Y C 1.354 177.355 175.900 0.169 0.000 1.182 197 Y CA -0.420 57.746 58.100 0.110 0.000 1.276 197 Y CB -0.194 38.324 38.460 0.096 0.000 1.087 197 Y HN -0.161 nan 8.280 nan 0.000 0.519 198 S N 0.126 115.914 115.700 0.147 0.000 2.681 198 S HA 0.238 4.719 4.470 0.017 0.000 0.270 198 S C -1.806 172.690 174.600 -0.172 0.000 1.209 198 S CA -1.320 56.894 58.200 0.023 0.000 0.988 198 S CB 1.423 64.582 63.200 -0.068 0.000 1.006 198 S HN -0.102 nan 8.310 nan 0.000 0.558 199 P HA 0.056 nan 4.420 nan 0.000 0.234 199 P C 0.790 177.898 177.300 -0.321 0.000 1.167 199 P CA 0.681 63.279 63.100 -0.836 0.000 0.763 199 P CB -0.038 31.122 31.700 -0.901 0.000 0.835 200 E N -0.631 119.448 120.200 -0.201 0.000 2.347 200 E HA -0.062 4.298 4.350 0.017 0.000 0.196 200 E C 0.676 177.229 176.600 -0.079 0.000 1.008 200 E CA 0.361 56.692 56.400 -0.116 0.000 0.852 200 E CB -0.515 29.127 29.700 -0.096 0.000 0.783 200 E HN 0.227 nan 8.360 nan 0.000 0.505 201 N N 1.606 120.267 118.700 -0.065 0.000 2.405 201 N HA -0.039 4.711 4.740 0.017 0.000 0.260 201 N C 0.842 176.348 175.510 -0.007 0.000 1.152 201 N CA 0.125 53.156 53.050 -0.033 0.000 0.948 201 N CB 0.869 39.342 38.487 -0.022 0.000 1.111 201 N HN -0.114 nan 8.380 nan 0.000 0.485 202 S N 2.666 118.355 115.700 -0.017 0.000 2.481 202 S HA 0.004 4.484 4.470 0.017 0.000 0.231 202 S C 0.902 175.504 174.600 0.004 0.000 0.996 202 S CA 0.437 58.633 58.200 -0.007 0.000 0.942 202 S CB 0.035 63.225 63.200 -0.015 0.000 0.768 202 S HN 0.534 nan 8.310 nan 0.000 0.520 203 E N 1.029 121.228 120.200 -0.001 0.000 2.482 203 E HA 0.205 4.565 4.350 0.017 0.000 0.196 203 E C 0.098 176.702 176.600 0.008 0.000 1.047 203 E CA 0.124 56.523 56.400 -0.002 0.000 0.869 203 E CB -0.123 29.567 29.700 -0.016 0.000 0.836 203 E HN 0.608 nan 8.360 nan 0.000 0.520 204 L N 1.101 122.350 121.223 0.043 0.000 2.275 204 L HA 0.217 4.567 4.340 0.017 0.000 0.288 204 L C 1.431 178.280 176.870 -0.034 0.000 1.046 204 L CA -0.284 54.575 54.840 0.031 0.000 0.805 204 L CB 1.242 43.392 42.059 0.152 0.000 1.193 204 L HN -0.257 nan 8.230 nan 0.000 0.426 205 K N 1.990 122.224 120.400 -0.277 0.000 2.366 205 K HA 0.184 4.514 4.320 0.017 0.000 0.198 205 K C 0.745 176.863 176.600 -0.802 0.000 1.044 205 K CA 0.439 56.446 56.287 -0.466 0.000 0.973 205 K CB 0.294 32.441 32.500 -0.588 0.000 0.767 205 K HN 0.904 nan 8.250 nan 0.000 0.475 206 G N 0.596 108.753 108.800 -1.072 0.000 2.345 206 G HA2 0.197 4.167 3.960 0.017 0.000 0.285 206 G HA3 0.197 4.167 3.960 0.017 0.000 0.285 206 G C -2.073 172.327 174.900 -0.832 0.000 1.297 206 G CA -0.883 43.445 45.100 -1.287 0.000 0.875 206 G HN 0.053 nan 8.290 nan 0.000 0.506 207 I N -0.123 120.241 120.570 -0.342 0.000 2.647 207 I HA 0.678 4.858 4.170 0.017 0.000 0.295 207 I C -1.094 175.104 176.117 0.134 0.000 1.078 207 I CA -1.060 60.221 61.300 -0.032 0.000 1.048 207 I CB 1.972 39.987 38.000 0.025 0.000 1.239 207 I HN 0.467 nan 8.210 nan 0.000 0.421 208 K N 6.481 126.876 120.400 -0.007 0.000 2.376 208 K HA 0.617 4.947 4.320 0.017 0.000 0.257 208 K C -1.561 175.047 176.600 0.014 0.000 0.939 208 K CA -0.739 55.515 56.287 -0.055 0.000 0.809 208 K CB 2.616 34.968 32.500 -0.247 0.000 1.121 208 K HN 0.318 nan 8.250 nan 0.000 0.425 209 V N 4.800 124.765 119.914 0.086 0.000 2.407 209 V HA 0.314 4.444 4.120 0.017 0.000 0.291 209 V C -0.296 175.850 176.094 0.086 0.000 1.018 209 V CA -0.886 61.455 62.300 0.069 0.000 0.842 209 V CB 1.337 33.211 31.823 0.085 0.000 0.996 209 V HN 0.656 nan 8.190 nan 0.000 0.426 210 L N 5.279 126.525 121.223 0.038 0.000 2.326 210 L HA 0.622 4.973 4.340 0.017 0.000 0.278 210 L C -0.500 176.389 176.870 0.032 0.000 1.092 210 L CA -0.255 54.614 54.840 0.050 0.000 0.810 210 L CB 1.620 43.693 42.059 0.024 0.000 1.153 210 L HN 0.392 nan 8.230 nan 0.000 0.439 211 V N 2.402 122.364 119.914 0.079 0.000 2.709 211 V HA 0.312 4.443 4.120 0.017 0.000 0.308 211 V C -0.501 175.635 176.094 0.069 0.000 1.062 211 V CA -0.850 61.487 62.300 0.063 0.000 0.901 211 V CB 2.171 34.063 31.823 0.115 0.000 1.003 211 V HN 0.655 nan 8.190 nan 0.000 0.425 212 N N 5.756 124.485 118.700 0.049 0.000 2.527 212 N HA 0.451 5.201 4.740 0.017 0.000 0.236 212 N C -2.690 172.856 175.510 0.059 0.000 0.999 212 N CA -1.786 51.296 53.050 0.052 0.000 0.935 212 N CB 1.614 40.130 38.487 0.049 0.000 1.132 212 N HN 0.363 nan 8.380 nan 0.000 0.511 213 P HA 0.083 nan 4.420 nan 0.000 0.284 213 P C 1.188 178.519 177.300 0.052 0.000 1.258 213 P CA -0.583 62.557 63.100 0.066 0.000 0.824 213 P CB 1.541 33.291 31.700 0.083 0.000 1.038 214 V N -0.500 119.442 119.914 0.047 0.000 2.295 214 V HA -0.061 4.069 4.120 0.017 0.000 0.246 214 V C 0.847 176.965 176.094 0.039 0.000 1.049 214 V CA 2.091 64.417 62.300 0.043 0.000 1.024 214 V CB -1.995 29.850 31.823 0.037 0.000 0.648 214 V HN 0.578 nan 8.190 nan 0.000 0.447 215 D N -0.399 120.025 120.400 0.039 0.000 2.414 215 D HA 0.616 5.266 4.640 0.017 0.000 0.232 215 D C 0.344 176.662 176.300 0.030 0.000 1.070 215 D CA 0.422 54.441 54.000 0.031 0.000 0.839 215 D CB 0.565 41.382 40.800 0.028 0.000 1.079 215 D HN 1.520 nan 8.370 nan 0.000 0.521 216 G N 0.765 109.579 108.800 0.024 0.000 2.331 216 G HA2 0.270 4.240 3.960 0.017 0.000 0.402 216 G HA3 0.270 4.240 3.960 0.017 0.000 0.402 216 G C -1.185 173.727 174.900 0.020 0.000 1.275 216 G CA -0.700 44.411 45.100 0.019 0.000 1.003 216 G HN 0.638 nan 8.290 nan 0.000 0.500 217 E N -0.071 120.138 120.200 0.015 0.000 2.281 217 E HA 0.554 4.914 4.350 0.017 0.000 0.262 217 E C -0.033 176.578 176.600 0.018 0.000 0.933 217 E CA -1.025 55.384 56.400 0.014 0.000 0.809 217 E CB 1.777 31.480 29.700 0.005 0.000 1.242 217 E HN 0.662 nan 8.360 nan 0.000 0.418 218 E N 1.785 121.997 120.200 0.019 0.000 2.608 218 E HA -0.093 4.267 4.350 0.017 0.000 0.259 218 E C -0.673 175.938 176.600 0.019 0.000 0.951 218 E CA 0.683 57.098 56.400 0.025 0.000 0.945 218 E CB 0.189 29.899 29.700 0.017 0.000 0.916 218 E HN 0.412 nan 8.360 nan 0.000 0.477 219 K N 1.364 121.786 120.400 0.038 0.000 2.480 219 K HA 0.571 4.901 4.320 0.017 0.000 0.258 219 K C -1.159 175.471 176.600 0.050 0.000 0.990 219 K CA -0.996 55.299 56.287 0.013 0.000 0.857 219 K CB 1.597 34.082 32.500 -0.026 0.000 1.384 219 K HN 0.263 nan 8.250 nan 0.000 0.446 220 T N 2.012 116.560 114.554 -0.009 0.000 2.756 220 T HA 0.285 4.645 4.350 0.017 0.000 0.290 220 T C -1.163 173.509 174.700 -0.047 0.000 0.985 220 T CA -0.417 61.693 62.100 0.016 0.000 0.955 220 T CB -0.077 68.770 68.868 -0.035 0.000 0.930 220 T HN 0.304 nan 8.240 nan 0.000 0.451 221 Y N 2.815 123.046 120.300 -0.116 0.000 2.335 221 Y HA 0.443 5.003 4.550 0.017 0.000 0.331 221 Y C 0.545 176.222 175.900 -0.371 0.000 1.094 221 Y CA -0.913 57.034 58.100 -0.254 0.000 1.253 221 Y CB 0.354 38.734 38.460 -0.133 0.000 1.203 221 Y HN 0.484 nan 8.280 nan 0.000 0.508 222 I N 4.815 125.117 120.570 -0.446 0.000 2.406 222 I HA 0.338 4.518 4.170 0.017 0.000 0.290 222 I C -1.264 174.543 176.117 -0.517 0.000 0.999 222 I CA -0.590 60.505 61.300 -0.342 0.000 1.124 222 I CB 1.032 38.878 38.000 -0.256 0.000 1.289 222 I HN 0.331 nan 8.210 nan 0.000 0.441 223 F N 3.870 123.897 119.950 0.129 0.000 2.507 223 F HA 0.375 4.911 4.527 0.015 0.000 0.328 223 F C 0.591 176.454 175.800 0.105 0.000 1.136 223 F CA -0.803 57.285 58.000 0.147 0.000 0.930 223 F CB 1.914 41.025 39.000 0.186 0.000 1.166 223 F HN 0.379 nan 8.300 nan 0.000 0.436 224 S N 2.073 117.946 115.700 0.287 0.000 2.592 224 S HA 0.529 5.009 4.470 0.017 0.000 0.271 224 S C -1.089 173.664 174.600 0.255 0.000 1.326 224 S CA -0.511 57.788 58.200 0.167 0.000 1.024 224 S CB 0.768 64.070 63.200 0.169 0.000 0.921 224 S HN 0.378 nan 8.310 nan 0.000 0.527 225 Y N 1.502 121.813 120.300 0.019 0.000 2.387 225 Y HA 0.577 5.137 4.550 0.016 0.000 0.336 225 Y C -1.820 174.081 175.900 0.002 0.000 1.067 225 Y CA -2.869 55.239 58.100 0.014 0.000 1.114 225 Y CB 0.431 38.873 38.460 -0.029 0.000 1.208 225 Y HN 0.583 nan 8.280 nan 0.000 0.458 226 P HA 0.282 nan 4.420 nan 0.000 0.276 226 P C -0.934 176.454 177.300 0.146 0.000 1.252 226 P CA -0.423 62.744 63.100 0.112 0.000 0.802 226 P CB 1.266 32.996 31.700 0.051 0.000 1.035 227 L N 1.445 122.724 121.223 0.095 0.000 2.290 227 L HA 0.200 4.551 4.340 0.017 0.000 0.284 227 L C 1.780 178.707 176.870 0.095 0.000 1.078 227 L CA -0.215 54.701 54.840 0.127 0.000 0.815 227 L CB 0.686 42.808 42.059 0.106 0.000 1.162 227 L HN 0.522 nan 8.230 nan 0.000 0.435 228 T N -2.250 112.368 114.554 0.106 0.000 3.065 228 T HA 0.184 4.545 4.350 0.017 0.000 0.252 228 T C 1.290 176.037 174.700 0.078 0.000 1.099 228 T CA 0.440 62.589 62.100 0.081 0.000 1.063 228 T CB 0.492 69.406 68.868 0.076 0.000 0.948 228 T HN 0.936 nan 8.240 nan 0.000 0.506 229 G N 1.318 110.177 108.800 0.098 0.000 2.195 229 G HA2 -0.247 3.724 3.960 0.017 0.000 0.224 229 G HA3 -0.247 3.724 3.960 0.017 0.000 0.224 229 G C 0.662 175.601 174.900 0.066 0.000 0.990 229 G CA 0.265 45.418 45.100 0.089 0.000 0.639 229 G HN 0.536 nan 8.290 nan 0.000 0.514 230 E N 0.298 120.543 120.200 0.076 0.000 2.347 230 E HA 0.011 4.371 4.350 0.017 0.000 0.196 230 E C 1.382 178.024 176.600 0.070 0.000 1.008 230 E CA 0.818 57.254 56.400 0.059 0.000 0.852 230 E CB -0.018 29.723 29.700 0.069 0.000 0.783 230 E HN 0.451 nan 8.360 nan 0.000 0.505 231 D N 0.107 120.582 120.400 0.126 0.000 2.317 231 D HA -0.038 4.612 4.640 0.017 0.000 0.211 231 D C 0.106 176.412 176.300 0.011 0.000 0.966 231 D CA 0.360 54.467 54.000 0.179 0.000 0.876 231 D CB 0.268 41.256 40.800 0.314 0.000 0.927 231 D HN -0.046 nan 8.370 nan 0.000 0.519 232 V N 3.602 123.440 119.914 -0.127 0.000 2.470 232 V HA 0.142 4.272 4.120 0.017 0.000 0.276 232 V C -1.858 173.910 176.094 -0.543 0.000 1.040 232 V CA -1.299 60.701 62.300 -0.500 0.000 1.008 232 V CB 0.705 32.387 31.823 -0.234 0.000 0.990 232 V HN -0.006 nan 8.190 nan 0.000 0.477 233 P HA 0.278 nan 4.420 nan 0.000 0.274 233 P C 0.199 176.968 177.300 -0.885 0.000 1.231 233 P CA -0.035 62.596 63.100 -0.781 0.000 0.790 233 P CB 0.635 31.784 31.700 -0.919 0.000 0.951 234 G N 1.153 109.585 108.800 -0.613 0.000 2.432 234 G HA2 0.491 4.461 3.960 0.017 0.000 0.257 234 G HA3 0.491 4.461 3.960 0.017 0.000 0.257 234 G C -1.083 173.464 174.900 -0.589 0.000 1.238 234 G CA -0.174 44.655 45.100 -0.451 0.000 0.838 234 G HN 0.262 nan 8.290 nan 0.000 0.547 235 F N 0.375 120.338 119.950 0.021 0.000 2.598 235 F HA 0.530 5.067 4.527 0.016 0.000 0.327 235 F C 0.286 176.101 175.800 0.025 0.000 1.057 235 F CA -0.955 57.093 58.000 0.079 0.000 0.957 235 F CB 2.426 41.577 39.000 0.251 0.000 1.278 235 F HN 0.629 nan 8.300 nan 0.000 0.484 236 N N -0.723 118.127 118.700 0.249 0.000 2.761 236 N HA 0.555 5.305 4.740 0.017 0.000 0.283 236 N C -2.767 172.771 175.510 0.047 0.000 1.377 236 N CA -2.149 50.960 53.050 0.098 0.000 0.791 236 N CB 0.639 39.163 38.487 0.063 0.000 1.540 236 N HN 0.034 nan 8.380 nan 0.000 0.539 237 P HA -0.118 nan 4.420 nan 0.000 0.216 237 P C 1.370 178.664 177.300 -0.011 0.000 1.150 237 P CA 0.676 63.749 63.100 -0.045 0.000 0.843 237 P CB 0.168 31.840 31.700 -0.046 0.000 0.787 238 L N -0.089 121.147 121.223 0.022 0.000 2.083 238 L HA -0.171 4.179 4.340 0.017 0.000 0.209 238 L C 1.598 178.508 176.870 0.067 0.000 1.083 238 L CA 2.013 56.874 54.840 0.034 0.000 0.752 238 L CB -1.299 40.782 42.059 0.038 0.000 0.899 238 L HN -0.092 nan 8.230 nan 0.000 0.433 239 D N -0.698 119.776 120.400 0.122 0.000 2.117 239 D HA -0.202 4.448 4.640 0.017 0.000 0.197 239 D C 2.141 178.575 176.300 0.224 0.000 0.987 239 D CA 1.609 55.732 54.000 0.205 0.000 0.829 239 D CB -0.133 40.890 40.800 0.372 0.000 0.961 239 D HN 0.343 nan 8.370 nan 0.000 0.460 240 L N 1.017 122.327 121.223 0.145 0.000 2.044 240 L HA 0.011 4.361 4.340 0.017 0.000 0.205 240 L C 2.186 179.079 176.870 0.038 0.000 1.075 240 L CA 1.775 56.664 54.840 0.081 0.000 0.747 240 L CB -0.888 41.054 42.059 -0.194 0.000 0.903 240 L HN -0.047 nan 8.230 nan 0.000 0.435 241 A N -0.440 122.381 122.820 0.002 0.000 1.892 241 A HA -0.289 4.041 4.320 0.017 0.000 0.218 241 A C 2.149 179.735 177.584 0.004 0.000 1.188 241 A CA 2.054 54.085 52.037 -0.009 0.000 0.631 241 A CB -0.888 18.103 19.000 -0.015 0.000 0.822 241 A HN 0.629 nan 8.150 nan 0.000 0.447 242 E N -0.579 119.633 120.200 0.020 0.000 2.233 242 E HA -0.179 4.181 4.350 0.017 0.000 0.199 242 E C 1.517 178.119 176.600 0.004 0.000 1.004 242 E CA 1.081 57.489 56.400 0.013 0.000 0.819 242 E CB -0.265 29.450 29.700 0.024 0.000 0.738 242 E HN 0.648 nan 8.360 nan 0.000 0.478 243 L N 0.193 121.425 121.223 0.015 0.000 2.592 243 L HA 0.064 4.414 4.340 0.017 0.000 0.227 243 L C 0.791 177.656 176.870 -0.007 0.000 1.127 243 L CA 0.119 54.958 54.840 -0.003 0.000 0.884 243 L CB 0.147 42.215 42.059 0.015 0.000 1.065 243 L HN -0.057 nan 8.230 nan 0.000 0.457 244 K N 0.000 120.395 120.400 -0.009 0.000 2.780 244 K HA 0.000 4.330 4.320 0.017 0.000 0.191 244 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 244 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543