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 3m9b_1_J DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.617 174.600 0.028 0.000 1.055 52 S CA 0.000 58.212 58.200 0.020 0.000 1.107 52 S CB 0.000 63.212 63.200 0.019 0.000 0.593 53 A N 0.759 123.606 122.820 0.045 0.000 2.508 53 A HA 0.419 4.739 4.320 -0.000 0.000 0.257 53 A C 1.588 179.255 177.584 0.139 0.000 1.226 53 A CA -0.402 51.682 52.037 0.079 0.000 0.947 53 A CB -0.057 18.995 19.000 0.087 0.000 1.079 53 A HN 0.609 nan 8.150 nan 0.000 0.531 54 R N 0.227 120.782 120.500 0.091 0.000 2.156 54 R HA 0.029 4.369 4.340 -0.000 0.000 0.207 54 R C 0.622 176.975 176.300 0.088 0.000 1.040 54 R CA 0.772 56.929 56.100 0.095 0.000 1.013 54 R CB -0.186 30.141 30.300 0.045 0.000 0.931 54 R HN 0.479 nan 8.270 nan 0.000 0.465 55 D N 1.208 121.641 120.400 0.054 0.000 2.097 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 55 D C 2.021 178.338 176.300 0.028 0.000 0.989 55 D CA 1.175 55.196 54.000 0.035 0.000 0.827 55 D CB -0.036 40.776 40.800 0.019 0.000 0.966 55 D HN 0.147 nan 8.370 nan 0.000 0.456 56 I N 0.558 121.135 120.570 0.012 0.000 2.151 56 I HA -0.288 3.881 4.170 -0.000 0.000 0.243 56 I C 2.235 178.315 176.117 -0.063 0.000 1.080 56 I CA 1.409 62.682 61.300 -0.045 0.000 1.339 56 I CB -0.517 37.426 38.000 -0.094 0.000 1.039 56 I HN 0.030 nan 8.210 nan 0.000 0.409 57 H N -0.316 118.754 119.070 -0.000 0.000 2.457 57 H HA -0.162 4.394 4.556 -0.000 0.000 0.294 57 H C 2.230 177.558 175.328 -0.000 0.000 1.064 57 H CA 1.223 57.271 56.048 -0.000 0.000 1.330 57 H CB 0.051 29.813 29.762 -0.000 0.000 1.395 57 H HN 0.405 nan 8.280 nan 0.000 0.541 58 Q N 0.219 120.083 119.800 0.107 0.000 2.245 58 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 58 Q C 1.602 177.622 176.000 0.034 0.000 0.955 58 Q CA 0.618 56.457 55.803 0.060 0.000 0.870 58 Q CB 0.280 29.044 28.738 0.044 0.000 0.945 58 Q HN 0.495 nan 8.270 nan 0.000 0.461 59 L N -0.110 121.125 121.223 0.021 0.000 2.145 59 L HA -0.014 4.326 4.340 -0.000 0.000 0.201 59 L C 1.982 178.853 176.870 0.003 0.000 1.075 59 L CA 0.732 55.576 54.840 0.006 0.000 0.773 59 L CB -0.321 41.735 42.059 -0.004 0.000 0.936 59 L HN 0.160 nan 8.230 nan 0.000 0.451 60 E N 0.458 120.653 120.200 -0.008 0.000 2.393 60 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 60 E C 1.904 178.512 176.600 0.013 0.000 1.025 60 E CA 0.964 57.357 56.400 -0.011 0.000 0.856 60 E CB -0.001 29.674 29.700 -0.043 0.000 0.771 60 E HN 0.503 nan 8.360 nan 0.000 0.526 61 A N 0.432 123.268 122.820 0.027 0.000 2.014 61 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 61 A C 1.956 179.551 177.584 0.018 0.000 1.188 61 A CA 0.140 52.195 52.037 0.030 0.000 0.731 61 A CB 0.091 19.116 19.000 0.042 0.000 0.858 61 A HN 0.000 nan 8.150 nan 0.000 0.464 62 R N -0.285 120.224 120.500 0.015 0.000 2.093 62 R HA 0.086 4.426 4.340 -0.000 0.000 0.224 62 R C 1.920 178.224 176.300 0.006 0.000 1.101 62 R CA 1.199 57.305 56.100 0.010 0.000 0.979 62 R CB -0.269 30.036 30.300 0.008 0.000 0.877 62 R HN 0.545 nan 8.270 nan 0.000 0.441 63 I N 0.993 121.566 120.570 0.004 0.000 2.264 63 I HA -0.295 3.874 4.170 -0.000 0.000 0.248 63 I C 0.849 176.967 176.117 0.003 0.000 1.111 63 I CA 1.695 62.996 61.300 0.001 0.000 1.382 63 I CB -0.010 37.988 38.000 -0.002 0.000 1.060 63 I HN 0.225 nan 8.210 nan 0.000 0.418 64 D N -0.243 120.160 120.400 0.005 0.000 2.137 64 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 64 D C 2.219 178.523 176.300 0.006 0.000 0.970 64 D CA 1.351 55.354 54.000 0.006 0.000 0.837 64 D CB -0.256 40.550 40.800 0.009 0.000 0.981 64 D HN 0.252 nan 8.370 nan 0.000 0.475 65 S N -0.403 115.301 115.700 0.007 0.000 2.537 65 S HA -0.032 4.438 4.470 -0.000 0.000 0.240 65 S C 1.681 176.283 174.600 0.004 0.000 0.981 65 S CA 0.508 58.711 58.200 0.006 0.000 0.948 65 S CB -0.078 63.126 63.200 0.007 0.000 0.759 65 S HN 0.183 nan 8.310 nan 0.000 0.531 66 L N -0.337 120.888 121.223 0.004 0.000 2.609 66 L HA 0.375 4.715 4.340 -0.000 0.000 0.230 66 L C 2.625 179.496 176.870 0.002 0.000 1.064 66 L CA 0.683 55.524 54.840 0.002 0.000 0.873 66 L CB -0.438 41.622 42.059 0.002 0.000 1.139 66 L HN 0.304 nan 8.230 nan 0.000 0.490 67 A N 0.568 123.389 122.820 0.002 0.000 1.969 67 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 67 A C 2.452 180.037 177.584 0.002 0.000 1.169 67 A CA 1.571 53.609 52.037 0.001 0.000 0.635 67 A CB -0.336 18.665 19.000 0.001 0.000 0.810 67 A HN 0.334 nan 8.150 nan 0.000 0.445 68 A N -0.225 122.597 122.820 0.002 0.000 1.872 68 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 68 A C 2.193 179.779 177.584 0.002 0.000 1.187 68 A CA 1.257 53.295 52.037 0.002 0.000 0.614 68 A CB -0.434 18.568 19.000 0.003 0.000 0.826 68 A HN 0.466 nan 8.150 nan 0.000 0.442 69 R N -0.252 120.249 120.500 0.002 0.000 2.241 69 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 69 R C 1.585 177.885 176.300 0.001 0.000 1.101 69 R CA 1.053 57.154 56.100 0.001 0.000 0.995 69 R CB -0.262 30.039 30.300 0.002 0.000 0.870 69 R HN 0.612 nan 8.270 nan 0.000 0.463 70 N N -0.299 118.402 118.700 0.001 0.000 2.368 70 N HA -0.082 4.658 4.740 -0.000 0.000 0.176 70 N C 1.680 177.191 175.510 0.000 0.000 1.021 70 N CA 1.054 54.105 53.050 0.000 0.000 0.888 70 N CB 0.257 38.744 38.487 0.000 0.000 0.995 70 N HN 0.179 nan 8.380 nan 0.000 0.437 71 S N 1.853 117.553 115.700 0.001 0.000 2.355 71 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 71 S C 1.839 176.439 174.600 0.000 0.000 1.031 71 S CA 1.023 59.224 58.200 0.000 0.000 0.993 71 S CB -0.336 62.864 63.200 0.001 0.000 0.859 71 S HN 0.372 nan 8.310 nan 0.000 0.453 72 K N 1.192 121.592 120.400 0.001 0.000 2.366 72 K HA 0.168 4.488 4.320 -0.000 0.000 0.198 72 K C 1.992 178.593 176.600 0.000 0.000 1.044 72 K CA 0.673 56.960 56.287 0.001 0.000 0.973 72 K CB -0.311 32.190 32.500 0.001 0.000 0.767 72 K HN 0.415 nan 8.250 nan 0.000 0.475 73 L N 0.427 121.650 121.223 0.000 0.000 2.102 73 L HA 0.056 4.396 4.340 -0.000 0.000 0.202 73 L C 2.684 179.554 176.870 -0.000 0.000 1.076 73 L CA 0.719 55.559 54.840 0.000 0.000 0.761 73 L CB -0.341 41.718 42.059 0.000 0.000 0.921 73 L HN 0.172 nan 8.230 nan 0.000 0.444 74 M N 0.140 119.739 119.600 -0.000 0.000 2.337 74 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 74 M C 2.179 178.478 176.300 -0.000 0.000 1.067 74 M CA 1.863 57.163 55.300 -0.000 0.000 1.074 74 M CB -0.261 32.338 32.600 -0.000 0.000 1.395 74 M HN 0.377 nan 8.290 nan 0.000 0.431 75 E N -0.603 119.597 120.200 -0.000 0.000 2.086 75 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 75 E C 1.703 178.303 176.600 -0.000 0.000 0.975 75 E CA 1.666 58.066 56.400 -0.000 0.000 0.813 75 E CB -0.576 29.123 29.700 -0.000 0.000 0.768 75 E HN 0.481 nan 8.360 nan 0.000 0.457 76 T N 0.078 114.632 114.554 -0.000 0.000 2.881 76 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 76 T C 1.995 176.695 174.700 -0.001 0.000 1.068 76 T CA 1.061 63.161 62.100 -0.000 0.000 1.131 76 T CB -0.433 68.435 68.868 -0.000 0.000 0.871 76 T HN 0.208 nan 8.240 nan 0.000 0.479 77 L N 0.394 121.617 121.223 -0.001 0.000 1.994 77 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 77 L C 2.852 179.721 176.870 -0.001 0.000 1.071 77 L CA 1.608 56.448 54.840 -0.001 0.000 0.745 77 L CB -0.347 41.712 42.059 -0.001 0.000 0.892 77 L HN 0.066 nan 8.230 nan 0.000 0.431 78 K N -0.190 120.210 120.400 -0.001 0.000 2.113 78 K HA -0.291 4.029 4.320 -0.000 0.000 0.208 78 K C 2.007 178.607 176.600 -0.001 0.000 1.047 78 K CA 1.985 58.272 56.287 -0.001 0.000 0.928 78 K CB -0.255 32.245 32.500 -0.001 0.000 0.716 78 K HN 0.517 nan 8.250 nan 0.000 0.446 79 E N 0.032 120.232 120.200 -0.001 0.000 2.106 79 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 79 E C 1.805 178.404 176.600 -0.001 0.000 0.984 79 E CA 0.937 57.337 56.400 -0.001 0.000 0.806 79 E CB 0.061 29.761 29.700 -0.001 0.000 0.750 79 E HN 0.290 nan 8.360 nan 0.000 0.458 80 A N 1.173 123.993 122.820 -0.001 0.000 1.897 80 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 80 A C 2.191 179.774 177.584 -0.001 0.000 1.181 80 A CA 0.842 52.878 52.037 -0.001 0.000 0.620 80 A CB -0.322 18.677 19.000 -0.001 0.000 0.821 80 A HN 0.066 nan 8.150 nan 0.000 0.443 81 R N -0.343 120.157 120.500 -0.001 0.000 2.148 81 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 81 R C 2.069 178.368 176.300 -0.001 0.000 1.088 81 R CA 1.449 57.548 56.100 -0.001 0.000 0.985 81 R CB -0.260 30.039 30.300 -0.001 0.000 0.880 81 R HN 0.708 nan 8.270 nan 0.000 0.451 82 Q N -0.141 119.658 119.800 -0.001 0.000 2.083 82 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 82 Q C 2.101 178.100 176.000 -0.001 0.000 0.969 82 Q CA 1.444 57.246 55.803 -0.001 0.000 0.838 82 Q CB 0.120 28.857 28.738 -0.001 0.000 0.900 82 Q HN 0.361 nan 8.270 nan 0.000 0.436 83 Q N 0.164 119.963 119.800 -0.001 0.000 2.020 83 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 83 Q C 2.098 178.097 176.000 -0.002 0.000 0.982 83 Q CA 1.286 57.088 55.803 -0.001 0.000 0.838 83 Q CB -0.124 28.613 28.738 -0.001 0.000 0.899 83 Q HN 0.328 nan 8.270 nan 0.000 0.423 84 L N 0.330 121.551 121.223 -0.002 0.000 2.079 84 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 84 L C 2.093 178.962 176.870 -0.002 0.000 1.081 84 L CA 1.056 55.895 54.840 -0.002 0.000 0.752 84 L CB -0.121 41.936 42.059 -0.002 0.000 0.896 84 L HN 0.275 nan 8.230 nan 0.000 0.433 85 L N -1.218 120.004 121.223 -0.002 0.000 2.456 85 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 85 L C 2.226 179.094 176.870 -0.002 0.000 1.148 85 L CA 0.895 55.734 54.840 -0.002 0.000 0.825 85 L CB -0.176 41.881 42.059 -0.002 0.000 0.937 85 L HN 0.350 nan 8.230 nan 0.000 0.450 86 A N -1.035 121.784 122.820 -0.002 0.000 1.956 86 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 86 A C 2.032 179.615 177.584 -0.002 0.000 1.188 86 A CA 0.330 52.366 52.037 -0.002 0.000 0.675 86 A CB -0.215 18.784 19.000 -0.002 0.000 0.845 86 A HN 0.270 nan 8.150 nan 0.000 0.455 87 L N -0.559 120.663 121.223 -0.002 0.000 2.027 87 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 87 L C 2.699 179.567 176.870 -0.003 0.000 1.074 87 L CA 1.672 56.511 54.840 -0.002 0.000 0.745 87 L CB -0.762 41.296 42.059 -0.002 0.000 0.898 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 R N 0.460 120.958 120.500 -0.003 0.000 2.189 88 R HA -0.199 4.141 4.340 -0.000 0.000 0.223 88 R C 1.987 178.285 176.300 -0.004 0.000 1.092 88 R CA 1.188 57.286 56.100 -0.004 0.000 0.989 88 R CB 0.121 30.419 30.300 -0.004 0.000 0.876 88 R HN 0.298 nan 8.270 nan 0.000 0.457 89 E N 0.801 120.999 120.200 -0.003 0.000 2.204 89 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 89 E C 1.546 178.144 176.600 -0.003 0.000 0.989 89 E CA 1.392 57.790 56.400 -0.003 0.000 0.824 89 E CB 0.019 29.717 29.700 -0.002 0.000 0.756 89 E HN 0.386 nan 8.360 nan 0.000 0.477 90 E N -0.759 119.439 120.200 -0.003 0.000 2.152 90 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 90 E C 1.714 178.312 176.600 -0.003 0.000 0.983 90 E CA 0.817 57.215 56.400 -0.003 0.000 0.818 90 E CB 0.202 29.900 29.700 -0.002 0.000 0.758 90 E HN 0.180 nan 8.360 nan 0.000 0.467 91 V N 1.728 121.639 119.914 -0.004 0.000 2.970 91 V HA -0.161 3.958 4.120 -0.000 0.000 0.260 91 V C 0.966 177.057 176.094 -0.006 0.000 1.100 91 V CA 1.563 63.859 62.300 -0.005 0.000 1.122 91 V CB -0.176 31.643 31.823 -0.006 0.000 0.721 91 V HN 0.251 nan 8.190 nan 0.000 0.483 92 D N -0.157 120.239 120.400 -0.005 0.000 2.305 92 D HA -0.026 4.614 4.640 -0.000 0.000 0.206 92 D C 2.215 178.512 176.300 -0.004 0.000 0.974 92 D CA 0.403 54.399 54.000 -0.006 0.000 0.871 92 D CB -0.156 40.641 40.800 -0.005 0.000 0.947 92 D HN 0.380 nan 8.370 nan 0.000 0.516 93 R N 0.238 120.736 120.500 -0.003 0.000 2.237 93 R HA 0.088 4.428 4.340 -0.000 0.000 0.219 93 R C 2.083 178.382 176.300 -0.002 0.000 1.080 93 R CA 0.396 56.495 56.100 -0.002 0.000 0.995 93 R CB -0.049 30.250 30.300 -0.001 0.000 0.875 93 R HN 0.212 nan 8.270 nan 0.000 0.462 94 L N -0.885 120.336 121.223 -0.003 0.000 2.270 94 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 94 L C 1.991 178.858 176.870 -0.005 0.000 1.104 94 L CA 0.847 55.685 54.840 -0.004 0.000 0.804 94 L CB -0.200 41.855 42.059 -0.005 0.000 0.937 94 L HN 0.272 nan 8.230 nan 0.000 0.450 95 G N -0.559 108.238 108.800 -0.006 0.000 3.262 95 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.228 95 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.228 95 G C 0.468 175.368 174.900 -0.001 0.000 1.197 95 G CA -0.290 44.805 45.100 -0.008 0.000 0.819 95 G HN 0.247 nan 8.290 nan 0.000 0.531 96 Q N 1.377 121.178 119.800 0.002 0.000 2.293 96 Q HA 0.309 4.649 4.340 -0.000 0.000 0.251 96 Q C -2.065 173.942 176.000 0.012 0.000 0.930 96 Q CA -1.855 53.952 55.803 0.006 0.000 0.893 96 Q CB 1.281 30.022 28.738 0.004 0.000 1.215 96 Q HN 0.042 nan 8.270 nan 0.000 0.425 97 P HA 0.053 nan 4.420 nan 0.000 0.268 97 P C -2.503 174.806 177.300 0.015 0.000 1.208 97 P CA -0.813 62.300 63.100 0.022 0.000 0.777 97 P CB -0.252 31.460 31.700 0.019 0.000 0.875 98 P HA 0.240 nan 4.420 nan 0.000 0.286 98 P C -0.704 176.616 177.300 0.033 0.000 1.269 98 P CA -0.076 63.037 63.100 0.022 0.000 0.787 98 P CB 0.833 32.541 31.700 0.013 0.000 0.920 99 S N 0.856 116.591 115.700 0.058 0.000 2.549 99 S HA 0.741 5.211 4.470 -0.000 0.000 0.280 99 S C -0.013 174.673 174.600 0.144 0.000 1.109 99 S CA -0.572 57.676 58.200 0.080 0.000 0.905 99 S CB 1.955 65.200 63.200 0.076 0.000 1.081 99 S HN 0.658 nan 8.310 nan 0.000 0.477 100 G N 0.477 109.356 108.800 0.132 0.000 2.509 100 G HA2 0.681 4.641 3.960 -0.000 0.000 0.328 100 G HA3 0.681 4.641 3.960 -0.000 0.000 0.328 100 G C -1.882 173.169 174.900 0.252 0.000 1.194 100 G CA -0.445 44.766 45.100 0.185 0.000 0.967 100 G HN 0.611 nan 8.290 nan 0.000 0.488 101 Y N -0.505 119.779 120.300 -0.028 0.000 2.329 101 Y HA 0.540 5.090 4.550 -0.000 0.000 0.328 101 Y C 0.648 176.530 175.900 -0.030 0.000 0.992 101 Y CA -0.580 57.506 58.100 -0.024 0.000 1.151 101 Y CB 2.489 40.934 38.460 -0.024 0.000 1.150 101 Y HN 0.804 nan 8.280 nan 0.000 0.450 102 G N 1.788 110.616 108.800 0.047 0.000 2.537 102 G HA2 0.595 4.555 3.960 -0.000 0.000 0.308 102 G HA3 0.595 4.555 3.960 -0.000 0.000 0.308 102 G C -1.440 173.495 174.900 0.058 0.000 1.237 102 G CA -0.748 44.372 45.100 0.034 0.000 0.968 102 G HN 0.381 nan 8.290 nan 0.000 0.481 103 V N 0.747 120.729 119.914 0.115 0.000 2.607 103 V HA 0.312 4.432 4.120 -0.000 0.000 0.289 103 V C 0.148 176.283 176.094 0.068 0.000 1.053 103 V CA -0.609 61.767 62.300 0.127 0.000 0.996 103 V CB 1.422 33.379 31.823 0.223 0.000 0.995 103 V HN 0.657 nan 8.190 nan 0.000 0.476 104 L N 5.225 126.430 121.223 -0.029 0.000 2.268 104 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 104 L C 0.456 177.218 176.870 -0.181 0.000 1.064 104 L CA 0.456 55.252 54.840 -0.074 0.000 0.824 104 L CB 0.359 42.378 42.059 -0.067 0.000 1.202 104 L HN 0.455 nan 8.230 nan 0.000 0.433 105 L N 4.792 125.956 121.223 -0.098 0.000 2.013 105 L HA 0.448 4.788 4.340 -0.000 0.000 0.204 105 L C 1.024 177.768 176.870 -0.209 0.000 1.081 105 L CA 1.624 56.394 54.840 -0.117 0.000 0.751 105 L CB -0.929 41.129 42.059 -0.002 0.000 0.901 105 L HN 0.824 nan 8.230 nan 0.000 0.440 106 A N -2.058 120.642 122.820 -0.201 0.000 2.515 106 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 106 A C -0.485 176.926 177.584 -0.287 0.000 1.059 106 A CA -0.226 51.650 52.037 -0.267 0.000 0.698 106 A CB 0.770 19.573 19.000 -0.328 0.000 1.289 106 A HN 0.226 nan 8.150 nan 0.000 0.404 107 T N -0.198 114.210 114.554 -0.243 0.000 2.897 107 T HA 0.568 4.918 4.350 -0.000 0.000 0.294 107 T C -0.030 174.504 174.700 -0.276 0.000 1.004 107 T CA 0.116 62.101 62.100 -0.191 0.000 1.106 107 T CB 0.276 69.085 68.868 -0.098 0.000 0.949 107 T HN 0.635 nan 8.240 nan 0.000 0.520 108 H N 0.383 119.438 119.070 -0.025 0.000 2.559 108 H HA 0.300 4.856 4.556 -0.000 0.000 0.343 108 H C 1.228 176.546 175.328 -0.016 0.000 1.209 108 H CA -0.632 55.405 56.048 -0.019 0.000 1.287 108 H CB 1.259 31.013 29.762 -0.013 0.000 1.650 108 H HN 0.819 nan 8.280 nan 0.000 0.567 109 D N 0.381 120.877 120.400 0.160 0.000 2.097 109 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 109 D C 0.916 177.249 176.300 0.056 0.000 0.984 109 D CA 1.231 55.275 54.000 0.074 0.000 0.826 109 D CB -0.336 40.495 40.800 0.051 0.000 0.973 109 D HN 0.726 nan 8.370 nan 0.000 0.460 110 D N 0.360 120.790 120.400 0.050 0.000 2.346 110 D HA -0.056 4.584 4.640 -0.000 0.000 0.248 110 D C -0.322 175.992 176.300 0.023 0.000 1.173 110 D CA -0.112 53.898 54.000 0.016 0.000 0.878 110 D CB -0.449 40.340 40.800 -0.019 0.000 0.919 110 D HN -0.005 nan 8.370 nan 0.000 0.513 111 D N -0.424 120.004 120.400 0.046 0.000 2.873 111 D HA -0.136 4.504 4.640 -0.000 0.000 0.228 111 D C -0.438 175.888 176.300 0.045 0.000 1.122 111 D CA 1.311 55.333 54.000 0.036 0.000 0.758 111 D CB -1.658 39.152 40.800 0.017 0.000 1.094 111 D HN 0.607 nan 8.370 nan 0.000 0.434 112 T N -3.403 111.205 114.554 0.089 0.000 2.926 112 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 112 T C -0.005 174.788 174.700 0.155 0.000 1.054 112 T CA -0.740 61.430 62.100 0.115 0.000 1.015 112 T CB 3.079 72.010 68.868 0.105 0.000 1.167 112 T HN -0.062 nan 8.240 nan 0.000 0.526 113 V N 0.669 120.657 119.914 0.123 0.000 2.760 113 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 113 V C -1.086 175.051 176.094 0.071 0.000 1.077 113 V CA -1.137 61.198 62.300 0.058 0.000 0.910 113 V CB 1.903 33.734 31.823 0.012 0.000 1.008 113 V HN 0.925 nan 8.190 nan 0.000 0.424 114 D N 3.543 123.943 120.400 -0.001 0.000 2.383 114 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 114 D C 0.183 176.502 176.300 0.032 0.000 1.263 114 D CA 0.390 54.404 54.000 0.023 0.000 0.936 114 D CB 0.903 41.680 40.800 -0.039 0.000 1.053 114 D HN 0.555 nan 8.370 nan 0.000 0.507 115 V N -0.302 119.658 119.914 0.076 0.000 3.093 115 V HA 0.653 4.773 4.120 -0.000 0.000 0.320 115 V C -0.424 175.801 176.094 0.218 0.000 1.093 115 V CA -1.130 61.231 62.300 0.102 0.000 1.016 115 V CB 1.891 33.751 31.823 0.062 0.000 1.096 115 V HN 0.189 nan 8.190 nan 0.000 0.452 116 F N 1.349 121.321 119.950 0.037 0.000 2.577 116 F HA 0.728 5.255 4.527 -0.000 0.000 0.344 116 F C -0.311 175.527 175.800 0.063 0.000 1.145 116 F CA -0.138 57.900 58.000 0.063 0.000 0.996 116 F CB 1.249 40.304 39.000 0.093 0.000 1.248 116 F HN 0.911 nan 8.300 nan 0.000 0.447 117 T N 2.511 116.928 114.554 -0.228 0.000 2.916 117 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 117 T C 0.200 174.705 174.700 -0.326 0.000 1.064 117 T CA 0.034 61.989 62.100 -0.242 0.000 1.011 117 T CB 1.486 70.307 68.868 -0.078 0.000 1.152 117 T HN 0.668 nan 8.240 nan 0.000 0.510 118 S N 1.060 116.619 115.700 -0.235 0.000 3.420 118 S HA -0.194 4.276 4.470 -0.000 0.000 0.367 118 S C 1.303 175.784 174.600 -0.198 0.000 1.063 118 S CA 1.650 59.755 58.200 -0.160 0.000 1.073 118 S CB -1.893 61.261 63.200 -0.077 0.000 0.905 118 S HN 2.096 nan 8.310 nan 0.000 0.485 119 G N 0.572 109.113 108.800 -0.430 0.000 2.175 119 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.265 119 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.265 119 G C 0.018 174.996 174.900 0.131 0.000 0.979 119 G CA 1.012 45.954 45.100 -0.265 0.000 0.663 119 G HN 1.094 nan 8.290 nan 0.000 0.533 120 R N -1.301 119.266 120.500 0.112 0.000 2.960 120 R HA 0.814 5.154 4.340 -0.000 0.000 0.249 120 R C -0.438 176.187 176.300 0.541 0.000 1.192 120 R CA -1.141 55.181 56.100 0.369 0.000 1.035 120 R CB 1.196 31.604 30.300 0.180 0.000 1.234 120 R HN 0.054 nan 8.270 nan 0.000 0.493 121 K N 0.907 121.523 120.400 0.360 0.000 2.201 121 K HA 0.352 4.672 4.320 -0.000 0.000 0.278 121 K C -0.753 175.963 176.600 0.193 0.000 1.027 121 K CA -0.075 56.385 56.287 0.288 0.000 0.909 121 K CB 1.061 33.651 32.500 0.151 0.000 1.062 121 K HN 0.451 nan 8.250 nan 0.000 0.465 122 M N 2.632 122.334 119.600 0.171 0.000 2.518 122 M HA 0.355 4.835 4.480 -0.000 0.000 0.300 122 M C -0.740 175.621 176.300 0.102 0.000 1.175 122 M CA -0.854 54.514 55.300 0.114 0.000 0.890 122 M CB 2.479 35.132 32.600 0.088 0.000 1.710 122 M HN 0.424 nan 8.290 nan 0.000 0.453 123 R N 2.683 123.236 120.500 0.089 0.000 2.247 123 R HA 0.636 4.976 4.340 -0.000 0.000 0.329 123 R C -1.884 174.458 176.300 0.070 0.000 1.014 123 R CA -0.234 55.925 56.100 0.099 0.000 0.907 123 R CB 0.649 31.014 30.300 0.107 0.000 1.146 123 R HN 0.732 nan 8.270 nan 0.000 0.499 124 L N 3.533 124.798 121.223 0.070 0.000 2.334 124 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 124 L C 0.176 177.070 176.870 0.039 0.000 1.014 124 L CA -0.812 54.054 54.840 0.045 0.000 0.815 124 L CB 2.323 44.404 42.059 0.036 0.000 1.268 124 L HN 0.699 nan 8.230 nan 0.000 0.428 125 T N -0.492 114.076 114.554 0.024 0.000 2.856 125 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 125 T C 0.022 174.728 174.700 0.010 0.000 0.980 125 T CA -0.870 61.239 62.100 0.016 0.000 1.091 125 T CB 0.816 69.689 68.868 0.009 0.000 0.936 125 T HN 0.683 nan 8.240 nan 0.000 0.503 126 C N 1.435 120.740 119.300 0.007 0.000 2.505 126 C HA 0.876 5.336 4.460 -0.000 0.000 0.358 126 C C 0.784 175.771 174.990 -0.005 0.000 1.226 126 C CA -1.135 57.882 59.018 -0.002 0.000 1.900 126 C CB 0.963 28.699 27.740 -0.006 0.000 2.306 126 C HN 0.995 nan 8.230 nan 0.000 0.512 127 S N 1.584 117.278 115.700 -0.010 0.000 2.548 127 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 127 S C -1.045 173.550 174.600 -0.009 0.000 1.315 127 S CA -0.421 57.773 58.200 -0.010 0.000 1.050 127 S CB 0.331 63.523 63.200 -0.014 0.000 0.918 127 S HN 0.710 nan 8.310 nan 0.000 0.497 128 P HA -0.254 nan 4.420 nan 0.000 0.227 128 P C 0.950 178.245 177.300 -0.010 0.000 1.106 128 P CA 1.973 65.069 63.100 -0.007 0.000 0.998 128 P CB -0.265 31.431 31.700 -0.007 0.000 0.769 129 N N -1.746 116.947 118.700 -0.012 0.000 2.493 129 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 129 N C 0.199 175.698 175.510 -0.017 0.000 1.041 129 N CA 0.570 53.611 53.050 -0.014 0.000 0.904 129 N CB -0.442 38.035 38.487 -0.016 0.000 0.948 129 N HN 0.128 nan 8.380 nan 0.000 0.446 130 I N 0.362 120.922 120.570 -0.017 0.000 2.355 130 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 130 I C -0.507 175.599 176.117 -0.017 0.000 0.999 130 I CA -1.410 59.878 61.300 -0.021 0.000 1.163 130 I CB 1.247 39.232 38.000 -0.026 0.000 1.316 130 I HN -0.131 nan 8.210 nan 0.000 0.454 131 D N 6.649 127.038 120.400 -0.019 0.000 2.541 131 D HA 0.144 4.784 4.640 -0.000 0.000 0.231 131 D C 1.161 177.452 176.300 -0.015 0.000 1.163 131 D CA 0.201 54.191 54.000 -0.016 0.000 1.077 131 D CB 0.513 41.302 40.800 -0.017 0.000 1.110 131 D HN 0.636 nan 8.370 nan 0.000 0.499 132 A N 2.557 125.370 122.820 -0.011 0.000 2.225 132 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 132 A C 2.075 179.653 177.584 -0.010 0.000 1.164 132 A CA 1.389 53.420 52.037 -0.010 0.000 0.710 132 A CB -0.047 18.952 19.000 -0.003 0.000 0.780 132 A HN 0.512 nan 8.150 nan 0.000 0.473 133 A N 0.142 122.957 122.820 -0.008 0.000 1.898 133 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 133 A C 2.166 179.746 177.584 -0.007 0.000 1.183 133 A CA 1.600 53.634 52.037 -0.006 0.000 0.622 133 A CB -0.582 18.415 19.000 -0.004 0.000 0.824 133 A HN 0.973 nan 8.150 nan 0.000 0.444 134 S N -0.503 115.190 115.700 -0.011 0.000 2.660 134 S HA 0.408 4.878 4.470 -0.000 0.000 0.227 134 S C 0.179 174.770 174.600 -0.015 0.000 0.948 134 S CA -0.473 57.720 58.200 -0.012 0.000 0.948 134 S CB -0.640 62.551 63.200 -0.016 0.000 0.779 134 S HN 0.315 nan 8.310 nan 0.000 0.487 135 L N 2.360 123.573 121.223 -0.016 0.000 2.360 135 L HA 0.321 4.661 4.340 -0.000 0.000 0.276 135 L C 0.374 177.243 176.870 -0.002 0.000 1.121 135 L CA 0.052 54.882 54.840 -0.017 0.000 0.845 135 L CB 0.545 42.589 42.059 -0.026 0.000 1.143 135 L HN 0.139 nan 8.230 nan 0.000 0.452 136 K N 4.375 124.790 120.400 0.026 0.000 2.235 136 K HA 0.293 4.613 4.320 -0.000 0.000 0.266 136 K C -0.508 176.129 176.600 0.061 0.000 0.980 136 K CA -0.950 55.379 56.287 0.070 0.000 0.849 136 K CB 1.830 34.419 32.500 0.149 0.000 1.098 136 K HN 0.406 nan 8.250 nan 0.000 0.445 137 K N 0.982 121.387 120.400 0.008 0.000 2.404 137 K HA -0.093 4.227 4.320 -0.000 0.000 0.271 137 K C 0.519 177.026 176.600 -0.155 0.000 1.130 137 K CA 0.909 57.153 56.287 -0.072 0.000 1.181 137 K CB -0.195 32.295 32.500 -0.016 0.000 0.840 137 K HN 0.943 nan 8.250 nan 0.000 0.483 138 G N 2.658 111.191 108.800 -0.444 0.000 2.643 138 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 138 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 138 G C -0.616 174.264 174.900 -0.032 0.000 1.120 138 G CA -0.029 44.597 45.100 -0.791 0.000 1.165 138 G HN 0.630 nan 8.290 nan 0.000 0.540 139 Q N 0.069 119.974 119.800 0.175 0.000 2.379 139 Q HA 0.671 5.011 4.340 -0.000 0.000 0.278 139 Q C -0.465 175.655 176.000 0.200 0.000 1.068 139 Q CA -0.615 55.469 55.803 0.467 0.000 0.816 139 Q CB 1.648 30.578 28.738 0.320 0.000 1.387 139 Q HN 0.267 nan 8.270 nan 0.000 0.413 140 T N 2.617 117.284 114.554 0.189 0.000 2.749 140 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 140 T C 0.351 175.009 174.700 -0.069 0.000 0.936 140 T CA -0.402 61.746 62.100 0.079 0.000 1.060 140 T CB 0.691 69.632 68.868 0.120 0.000 0.904 140 T HN 0.493 nan 8.240 nan 0.000 0.500 141 V N 2.026 121.871 119.914 -0.114 0.000 3.302 141 V HA 0.738 4.858 4.120 -0.000 0.000 0.316 141 V C -0.050 175.813 176.094 -0.385 0.000 1.111 141 V CA -1.342 60.844 62.300 -0.190 0.000 1.029 141 V CB 1.667 33.428 31.823 -0.105 0.000 1.170 141 V HN 0.809 nan 8.190 nan 0.000 0.452 142 R N 0.296 120.581 120.500 -0.358 0.000 2.832 142 R HA 0.879 5.219 4.340 -0.000 0.000 0.271 142 R C -1.918 174.288 176.300 -0.157 0.000 0.996 142 R CA -0.784 55.080 56.100 -0.393 0.000 0.977 142 R CB 1.717 31.790 30.300 -0.378 0.000 1.168 142 R HN 0.786 nan 8.270 nan 0.000 0.482 143 L N 2.721 123.897 121.223 -0.077 0.000 2.513 143 L HA 0.364 4.704 4.340 -0.000 0.000 0.261 143 L C -0.201 176.669 176.870 -0.001 0.000 0.945 143 L CA -1.080 53.742 54.840 -0.030 0.000 0.848 143 L CB 1.536 43.584 42.059 -0.019 0.000 1.334 143 L HN 0.712 nan 8.230 nan 0.000 0.407 144 N N 0.808 119.507 118.700 -0.002 0.000 2.332 144 N HA 0.112 4.852 4.740 -0.000 0.000 0.282 144 N C 0.790 176.305 175.510 0.009 0.000 1.288 144 N CA -0.205 52.849 53.050 0.006 0.000 0.949 144 N CB 0.442 38.930 38.487 0.002 0.000 1.108 144 N HN 0.766 nan 8.380 nan 0.000 0.542 145 E N 0.193 120.398 120.200 0.008 0.000 2.017 145 E HA -0.128 4.222 4.350 -0.000 0.000 0.220 145 E C 0.093 176.697 176.600 0.006 0.000 1.032 145 E CA 1.918 58.322 56.400 0.008 0.000 0.888 145 E CB -0.872 28.831 29.700 0.006 0.000 0.801 145 E HN 0.753 nan 8.360 nan 0.000 0.503 146 A N 0.006 122.829 122.820 0.005 0.000 2.440 146 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 146 A C -0.656 176.932 177.584 0.005 0.000 1.089 146 A CA -0.290 51.751 52.037 0.005 0.000 0.779 146 A CB 0.091 19.094 19.000 0.005 0.000 1.022 146 A HN 0.318 nan 8.150 nan 0.000 0.492 147 L N 2.338 123.565 121.223 0.007 0.000 2.361 147 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 147 L C 0.585 177.458 176.870 0.005 0.000 1.113 147 L CA 1.102 55.945 54.840 0.006 0.000 0.849 147 L CB 0.757 42.822 42.059 0.009 0.000 1.155 147 L HN 0.689 nan 8.230 nan 0.000 0.452 148 T N 2.192 116.746 114.554 -0.001 0.000 3.798 148 T HA 0.319 4.669 4.350 -0.000 0.000 0.339 148 T C -0.451 174.241 174.700 -0.012 0.000 0.967 148 T CA -0.599 61.499 62.100 -0.003 0.000 1.046 148 T CB 0.861 69.728 68.868 -0.002 0.000 1.092 148 T HN 0.173 nan 8.240 nan 0.000 0.465 149 V N 3.438 123.343 119.914 -0.016 0.000 2.999 149 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 149 V C 1.375 177.446 176.094 -0.037 0.000 1.084 149 V CA 0.026 62.307 62.300 -0.032 0.000 1.155 149 V CB 0.951 32.755 31.823 -0.031 0.000 0.975 149 V HN 0.843 nan 8.190 nan 0.000 0.490 150 V N -0.986 118.895 119.914 -0.055 0.000 3.537 150 V HA 0.595 4.715 4.120 -0.000 0.000 0.315 150 V C -0.214 175.843 176.094 -0.063 0.000 1.541 150 V CA 0.091 62.361 62.300 -0.049 0.000 1.160 150 V CB -0.458 31.342 31.823 -0.039 0.000 0.998 150 V HN 0.984 nan 8.190 nan 0.000 0.473 151 E N -0.189 119.959 120.200 -0.086 0.000 2.417 151 E HA 0.771 5.121 4.350 -0.000 0.000 0.280 151 E C -1.126 175.410 176.600 -0.107 0.000 1.112 151 E CA -0.062 56.283 56.400 -0.092 0.000 0.863 151 E CB 1.976 31.614 29.700 -0.103 0.000 1.346 151 E HN 0.514 nan 8.360 nan 0.000 0.443 152 A N 0.305 123.067 122.820 -0.097 0.000 2.309 152 A HA 1.009 5.329 4.320 -0.000 0.000 0.317 152 A C -0.182 177.330 177.584 -0.120 0.000 1.134 152 A CA 0.096 52.071 52.037 -0.103 0.000 0.866 152 A CB 1.674 20.624 19.000 -0.083 0.000 1.329 152 A HN 0.613 nan 8.150 nan 0.000 0.477 153 G N -1.655 107.067 108.800 -0.130 0.000 2.600 153 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 153 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 153 G C -0.142 174.647 174.900 -0.184 0.000 1.408 153 G CA 0.283 45.306 45.100 -0.127 0.000 0.782 153 G HN 0.822 nan 8.290 nan 0.000 0.482 154 T N -0.181 114.285 114.554 -0.147 0.000 3.871 154 T HA 0.286 4.636 4.350 -0.000 0.000 0.451 154 T C -0.410 174.149 174.700 -0.236 0.000 1.085 154 T CA 0.712 62.681 62.100 -0.219 0.000 1.121 154 T CB -0.060 68.769 68.868 -0.064 0.000 1.364 154 T HN 0.199 nan 8.240 nan 0.000 0.491 155 F N 0.372 120.343 119.950 0.036 0.000 2.561 155 F HA 0.443 4.970 4.527 -0.000 0.000 0.321 155 F C 0.535 176.261 175.800 -0.124 0.000 1.065 155 F CA -1.679 56.343 58.000 0.037 0.000 0.934 155 F CB 0.971 40.069 39.000 0.165 0.000 1.215 155 F HN 0.435 nan 8.300 nan 0.000 0.471 156 E N 0.357 120.452 120.200 -0.174 0.000 2.442 156 E HA 0.333 4.683 4.350 -0.000 0.000 0.262 156 E C -0.003 176.423 176.600 -0.289 0.000 1.004 156 E CA 0.382 56.562 56.400 -0.367 0.000 0.928 156 E CB 0.756 30.074 29.700 -0.637 0.000 0.937 156 E HN 0.680 nan 8.360 nan 0.000 0.446 157 A N 3.257 125.992 122.820 -0.141 0.000 2.324 157 A HA 0.201 4.521 4.320 -0.000 0.000 0.220 157 A C -0.030 177.522 177.584 -0.053 0.000 1.209 157 A CA -0.061 51.941 52.037 -0.057 0.000 0.918 157 A CB 0.484 19.476 19.000 -0.014 0.000 0.959 157 A HN 0.304 nan 8.150 nan 0.000 0.507 158 V N -3.656 116.210 119.914 -0.081 0.000 3.001 158 V HA 0.984 5.104 4.120 -0.000 0.000 0.314 158 V C 0.282 176.347 176.094 -0.049 0.000 1.099 158 V CA -0.254 62.017 62.300 -0.048 0.000 0.989 158 V CB 0.807 32.604 31.823 -0.044 0.000 1.040 158 V HN 1.297 nan 8.190 nan 0.000 0.434 159 G N 0.895 109.684 108.800 -0.018 0.000 2.302 159 G HA2 0.110 4.070 3.960 -0.000 0.000 0.264 159 G HA3 0.110 4.070 3.960 -0.000 0.000 0.264 159 G C -1.034 173.875 174.900 0.016 0.000 1.335 159 G CA -0.365 44.736 45.100 -0.000 0.000 0.982 159 G HN 0.981 nan 8.290 nan 0.000 0.473 160 E N 0.241 120.462 120.200 0.036 0.000 2.366 160 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 160 E C -0.159 176.474 176.600 0.054 0.000 1.015 160 E CA -0.405 56.014 56.400 0.031 0.000 0.906 160 E CB 0.341 30.063 29.700 0.036 0.000 0.979 160 E HN 0.247 nan 8.360 nan 0.000 0.443 161 I N 3.756 124.348 120.570 0.037 0.000 2.342 161 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 161 I C 0.081 176.230 176.117 0.052 0.000 1.010 161 I CA -0.091 61.237 61.300 0.047 0.000 1.308 161 I CB 0.877 38.898 38.000 0.035 0.000 1.400 161 I HN 0.390 nan 8.210 nan 0.000 0.488 162 S N 3.330 119.063 115.700 0.056 0.000 2.569 162 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 162 S C -0.185 174.437 174.600 0.037 0.000 1.111 162 S CA -0.921 57.310 58.200 0.052 0.000 0.887 162 S CB 1.779 65.013 63.200 0.056 0.000 1.095 162 S HN 0.626 nan 8.310 nan 0.000 0.476 163 T N 0.514 115.086 114.554 0.030 0.000 2.874 163 T HA 0.664 5.014 4.350 -0.000 0.000 0.281 163 T C -0.041 174.664 174.700 0.008 0.000 0.994 163 T CA -0.876 61.235 62.100 0.019 0.000 1.015 163 T CB 0.476 69.355 68.868 0.017 0.000 1.028 163 T HN 0.911 nan 8.240 nan 0.000 0.523 164 L N -0.527 120.696 121.223 0.001 0.000 2.354 164 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 164 L C 0.464 177.327 176.870 -0.013 0.000 1.005 164 L CA -1.131 53.703 54.840 -0.009 0.000 0.819 164 L CB 1.792 43.842 42.059 -0.015 0.000 1.311 164 L HN 0.757 nan 8.230 nan 0.000 0.423 165 R N 0.580 121.068 120.500 -0.020 0.000 2.105 165 R HA 0.234 4.574 4.340 -0.000 0.000 0.214 165 R C -0.338 175.949 176.300 -0.022 0.000 1.091 165 R CA 0.930 57.019 56.100 -0.020 0.000 1.007 165 R CB 0.626 30.913 30.300 -0.022 0.000 0.912 165 R HN 0.901 nan 8.270 nan 0.000 0.450 166 E N 0.048 120.231 120.200 -0.028 0.000 2.401 166 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 166 E C -1.155 175.424 176.600 -0.035 0.000 1.039 166 E CA -0.823 55.560 56.400 -0.028 0.000 0.814 166 E CB 1.225 30.909 29.700 -0.026 0.000 1.275 166 E HN -0.128 nan 8.360 nan 0.000 0.448 167 I N 0.347 120.899 120.570 -0.030 0.000 2.834 167 I HA 0.335 4.505 4.170 -0.000 0.000 0.305 167 I C 0.079 176.177 176.117 -0.032 0.000 1.008 167 I CA -0.695 60.585 61.300 -0.033 0.000 1.273 167 I CB 0.120 38.104 38.000 -0.027 0.000 1.432 167 I HN 0.388 nan 8.210 nan 0.000 0.557 168 L N 1.816 123.020 121.223 -0.032 0.000 2.365 168 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 168 L C 1.534 178.398 176.870 -0.010 0.000 1.033 168 L CA -0.886 53.935 54.840 -0.031 0.000 0.802 168 L CB 1.327 43.355 42.059 -0.052 0.000 1.267 168 L HN 0.829 nan 8.230 nan 0.000 0.457 169 A N -0.004 122.810 122.820 -0.010 0.000 2.032 169 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 169 A C 1.625 179.225 177.584 0.027 0.000 1.165 169 A CA 1.930 53.970 52.037 0.004 0.000 0.645 169 A CB -0.572 18.427 19.000 -0.002 0.000 0.807 169 A HN 0.924 nan 8.150 nan 0.000 0.453 170 D N -1.097 119.325 120.400 0.036 0.000 2.116 170 D HA 0.005 4.645 4.640 -0.000 0.000 0.193 170 D C 1.659 178.054 176.300 0.158 0.000 0.998 170 D CA 2.336 56.394 54.000 0.097 0.000 0.836 170 D CB -0.341 40.520 40.800 0.100 0.000 0.951 170 D HN 0.729 nan 8.370 nan 0.000 0.449 171 G N -1.682 107.175 108.800 0.095 0.000 2.141 171 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 171 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 171 G C 0.778 175.665 174.900 -0.022 0.000 0.982 171 G CA 0.501 45.620 45.100 0.032 0.000 0.662 171 G HN 0.489 nan 8.290 nan 0.000 0.527 172 H N -0.698 118.392 119.070 0.035 0.000 3.457 172 H HA 0.193 4.749 4.556 -0.000 0.000 0.255 172 H C 1.204 176.561 175.328 0.047 0.000 1.082 172 H CA 0.273 56.371 56.048 0.083 0.000 1.189 172 H CB 1.009 30.888 29.762 0.195 0.000 1.511 172 H HN 0.373 nan 8.280 nan 0.000 0.527 173 R N 0.573 121.115 120.500 0.070 0.000 2.750 173 R HA 0.691 5.031 4.340 -0.000 0.000 0.281 173 R C -0.949 175.287 176.300 -0.107 0.000 0.972 173 R CA -0.643 55.398 56.100 -0.098 0.000 0.912 173 R CB 2.711 32.866 30.300 -0.242 0.000 1.187 173 R HN 0.013 nan 8.270 nan 0.000 0.464 174 A N 2.162 124.898 122.820 -0.141 0.000 2.356 174 A HA 0.549 4.869 4.320 -0.000 0.000 0.323 174 A C -1.167 176.349 177.584 -0.115 0.000 1.119 174 A CA -0.709 51.264 52.037 -0.106 0.000 0.790 174 A CB 1.204 20.155 19.000 -0.083 0.000 1.273 174 A HN 0.585 nan 8.150 nan 0.000 0.452 175 L N 2.565 123.738 121.223 -0.084 0.000 2.282 175 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 175 L C -0.544 176.293 176.870 -0.055 0.000 1.075 175 L CA 0.043 54.839 54.840 -0.073 0.000 0.839 175 L CB 0.629 42.652 42.059 -0.060 0.000 1.219 175 L HN 0.471 nan 8.230 nan 0.000 0.434 176 V N 4.361 124.243 119.914 -0.054 0.000 2.644 176 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 176 V C -0.158 175.923 176.094 -0.020 0.000 1.053 176 V CA -0.776 61.506 62.300 -0.031 0.000 0.987 176 V CB 1.730 33.537 31.823 -0.027 0.000 1.006 176 V HN 0.405 nan 8.190 nan 0.000 0.472 177 V N 3.647 123.558 119.914 -0.006 0.000 2.380 177 V HA 0.756 4.876 4.120 -0.000 0.000 0.286 177 V C 0.679 176.787 176.094 0.023 0.000 1.015 177 V CA 0.230 62.529 62.300 -0.000 0.000 0.834 177 V CB 0.786 32.603 31.823 -0.010 0.000 1.009 177 V HN 1.052 nan 8.190 nan 0.000 0.428 178 G N 5.052 113.877 108.800 0.042 0.000 2.466 178 G HA2 0.019 3.979 3.960 -0.000 0.000 0.279 178 G HA3 0.019 3.979 3.960 -0.000 0.000 0.279 178 G C 0.899 175.855 174.900 0.094 0.000 1.410 178 G CA 0.673 45.835 45.100 0.104 0.000 1.065 178 G HN 1.052 nan 8.290 nan 0.000 0.547 179 H N -1.608 117.467 119.070 0.008 0.000 2.482 179 H HA 0.271 4.827 4.556 -0.000 0.000 0.286 179 H C 1.200 176.531 175.328 0.005 0.000 1.017 179 H CA 0.908 56.961 56.048 0.007 0.000 1.322 179 H CB -0.277 29.491 29.762 0.011 0.000 1.426 179 H HN 0.394 nan 8.280 nan 0.000 0.546 180 A N 1.863 124.277 122.820 -0.676 0.000 3.249 180 A HA 0.193 4.513 4.320 -0.000 0.000 0.297 180 A C -0.454 177.002 177.584 -0.215 0.000 1.302 180 A CA -0.271 51.513 52.037 -0.422 0.000 1.074 180 A CB -0.325 18.376 19.000 -0.499 0.000 1.132 180 A HN 0.287 nan 8.150 nan 0.000 0.575 181 D N 0.703 121.027 120.400 -0.126 0.000 2.739 181 D HA -0.183 4.457 4.640 -0.000 0.000 0.230 181 D C 0.328 176.584 176.300 -0.074 0.000 1.167 181 D CA 1.727 55.683 54.000 -0.074 0.000 0.640 181 D CB -0.535 40.230 40.800 -0.059 0.000 1.045 181 D HN 0.886 nan 8.370 nan 0.000 0.421 182 E N 0.885 121.035 120.200 -0.083 0.000 2.216 182 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 182 E C -0.550 176.033 176.600 -0.029 0.000 0.997 182 E CA -0.311 56.054 56.400 -0.058 0.000 0.817 182 E CB 1.077 30.739 29.700 -0.063 0.000 1.096 182 E HN 0.106 nan 8.360 nan 0.000 0.393 183 E N 3.594 123.775 120.200 -0.031 0.000 2.210 183 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 183 E C -0.723 175.853 176.600 -0.040 0.000 0.883 183 E CA -0.656 55.724 56.400 -0.033 0.000 0.761 183 E CB 2.099 31.777 29.700 -0.038 0.000 1.156 183 E HN 0.425 nan 8.360 nan 0.000 0.412 184 R N 0.993 121.465 120.500 -0.047 0.000 2.831 184 R HA 0.654 4.994 4.340 -0.000 0.000 0.266 184 R C -1.388 174.854 176.300 -0.097 0.000 1.051 184 R CA -1.028 55.034 56.100 -0.064 0.000 0.943 184 R CB 1.922 32.196 30.300 -0.043 0.000 1.228 184 R HN 0.202 nan 8.270 nan 0.000 0.467 185 V N 2.283 122.111 119.914 -0.142 0.000 2.447 185 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 185 V C -0.559 175.357 176.094 -0.296 0.000 1.021 185 V CA -0.646 61.529 62.300 -0.208 0.000 0.850 185 V CB 1.795 33.481 31.823 -0.227 0.000 1.005 185 V HN 0.547 nan 8.190 nan 0.000 0.426 186 V N 1.226 120.966 119.914 -0.290 0.000 2.732 186 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 186 V C -0.348 175.464 176.094 -0.470 0.000 1.053 186 V CA -1.309 60.773 62.300 -0.364 0.000 0.957 186 V CB 1.367 33.045 31.823 -0.241 0.000 1.018 186 V HN 0.784 nan 8.190 nan 0.000 0.452 187 W N 1.846 122.780 121.300 -0.609 0.000 2.137 187 W HA 0.554 5.214 4.660 -0.000 0.000 0.344 187 W C -0.133 175.948 176.519 -0.729 0.000 1.286 187 W CA -0.375 56.512 57.345 -0.763 0.000 1.240 187 W CB 0.329 28.964 29.460 -1.375 0.000 1.141 187 W HN 0.441 nan 8.180 nan 0.000 0.579 188 L N 3.127 124.285 121.223 -0.110 0.000 2.282 188 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 188 L C 0.534 177.406 176.870 0.004 0.000 1.033 188 L CA -0.754 54.036 54.840 -0.083 0.000 0.807 188 L CB 0.917 42.951 42.059 -0.042 0.000 1.209 188 L HN 0.538 nan 8.230 nan 0.000 0.423 189 A N 2.038 124.825 122.820 -0.054 0.000 2.492 189 A HA 0.089 4.409 4.320 -0.000 0.000 0.254 189 A C 0.872 178.428 177.584 -0.046 0.000 1.091 189 A CA -0.379 51.594 52.037 -0.106 0.000 0.768 189 A CB 0.006 18.700 19.000 -0.510 0.000 1.028 189 A HN 0.898 nan 8.150 nan 0.000 0.498 190 D N 2.558 122.979 120.400 0.034 0.000 2.248 190 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 190 D C -1.000 175.332 176.300 0.054 0.000 1.013 190 D CA 2.352 56.386 54.000 0.056 0.000 0.883 190 D CB -1.267 39.590 40.800 0.095 0.000 0.915 190 D HN 0.469 nan 8.370 nan 0.000 0.448 191 P HA -0.042 nan 4.420 nan 0.000 0.240 191 P C 0.445 177.778 177.300 0.056 0.000 1.186 191 P CA 0.791 63.960 63.100 0.114 0.000 0.755 191 P CB 0.058 31.894 31.700 0.226 0.000 0.870 192 L N -2.864 118.367 121.223 0.014 0.000 2.993 192 L HA 0.182 4.522 4.340 -0.000 0.000 0.264 192 L C 1.360 178.219 176.870 -0.017 0.000 1.154 192 L CA 0.573 55.414 54.840 0.001 0.000 0.972 192 L CB -0.214 41.839 42.059 -0.012 0.000 1.373 192 L HN -0.097 nan 8.230 nan 0.000 0.564 193 I N -2.886 117.664 120.570 -0.034 0.000 4.154 193 I HA 0.523 4.693 4.170 -0.000 0.000 0.334 193 I C 1.191 177.282 176.117 -0.042 0.000 1.371 193 I CA -0.899 60.367 61.300 -0.057 0.000 1.110 193 I CB -0.723 37.204 38.000 -0.122 0.000 1.085 193 I HN -0.081 nan 8.210 nan 0.000 0.398 194 A N 1.944 124.755 122.820 -0.015 0.000 2.632 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.231 194 A C 1.515 179.097 177.584 -0.004 0.000 1.027 194 A CA 0.572 52.610 52.037 0.001 0.000 0.759 194 A CB 0.122 19.138 19.000 0.027 0.000 0.939 194 A HN 0.490 nan 8.150 nan 0.000 0.505 195 E N 1.326 121.525 120.200 -0.001 0.000 2.007 195 E HA -0.208 4.142 4.350 -0.000 0.000 0.203 195 E C 0.195 176.796 176.600 0.002 0.000 1.020 195 E CA 1.929 58.328 56.400 -0.002 0.000 0.845 195 E CB -0.443 29.258 29.700 0.002 0.000 0.779 195 E HN 0.932 nan 8.360 nan 0.000 0.466 196 D N 0.979 121.383 120.400 0.007 0.000 2.508 196 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 196 D C -0.365 175.941 176.300 0.010 0.000 1.171 196 D CA 0.245 54.249 54.000 0.008 0.000 1.006 196 D CB -0.325 40.480 40.800 0.009 0.000 1.073 196 D HN -0.012 nan 8.370 nan 0.000 0.513 197 L N 2.303 123.530 121.223 0.008 0.000 2.342 197 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 197 L C -2.234 174.641 176.870 0.007 0.000 0.997 197 L CA -2.240 52.606 54.840 0.010 0.000 0.838 197 L CB 2.347 44.411 42.059 0.008 0.000 1.224 197 L HN 0.005 nan 8.230 nan 0.000 0.416 198 P HA -0.003 nan 4.420 nan 0.000 0.254 198 P C 0.281 177.585 177.300 0.006 0.000 1.467 198 P CA 0.398 63.503 63.100 0.007 0.000 1.281 198 P CB 0.198 31.903 31.700 0.009 0.000 1.754 199 D N 2.497 122.900 120.400 0.004 0.000 4.505 199 D HA -0.332 4.308 4.640 -0.000 0.000 0.264 199 D C 1.332 177.634 176.300 0.003 0.000 0.938 199 D CA 2.944 56.946 54.000 0.003 0.000 1.984 199 D CB -1.140 39.661 40.800 0.003 0.000 1.129 199 D HN 0.461 nan 8.370 nan 0.000 0.446 200 G N -1.789 107.013 108.800 0.004 0.000 4.020 200 G HA2 0.108 4.068 3.960 -0.000 0.000 0.195 200 G HA3 0.108 4.068 3.960 -0.000 0.000 0.195 200 G C 0.024 174.927 174.900 0.005 0.000 1.819 200 G CA 0.306 45.409 45.100 0.005 0.000 1.109 200 G HN 1.031 nan 8.290 nan 0.000 0.385 201 L N 0.976 122.202 121.223 0.004 0.000 0.585 201 L HA -0.112 4.228 4.340 -0.000 0.000 0.356 201 L C -0.993 175.880 176.870 0.004 0.000 0.973 201 L CA 0.149 54.991 54.840 0.004 0.000 1.223 201 L CB -1.152 40.909 42.059 0.005 0.000 0.012 201 L HN 0.583 nan 8.230 nan 0.000 0.091 202 P HA 0.123 nan 4.420 nan 0.000 0.341 202 P C -0.665 176.638 177.300 0.004 0.000 1.407 202 P CA 0.336 63.438 63.100 0.003 0.000 0.837 202 P CB 0.314 32.015 31.700 0.003 0.000 2.024 203 E N -1.589 118.613 120.200 0.004 0.000 3.909 203 E HA 0.451 4.801 4.350 -0.000 0.000 0.236 203 E C -0.256 176.347 176.600 0.004 0.000 1.222 203 E CA -0.190 56.213 56.400 0.005 0.000 1.205 203 E CB 0.369 30.071 29.700 0.005 0.000 1.249 203 E HN 0.370 nan 8.360 nan 0.000 0.411 204 A N 0.710 123.533 122.820 0.004 0.000 2.390 204 A HA 0.264 4.584 4.320 -0.000 0.000 0.225 204 A C 1.038 178.625 177.584 0.004 0.000 1.232 204 A CA -0.153 51.887 52.037 0.004 0.000 0.964 204 A CB 0.410 19.412 19.000 0.003 0.000 1.064 204 A HN 0.386 nan 8.150 nan 0.000 0.525 205 L N 0.360 121.585 121.223 0.004 0.000 2.848 205 L HA 0.167 4.507 4.340 -0.000 0.000 0.240 205 L C 0.386 177.259 176.870 0.005 0.000 1.232 205 L CA -0.277 54.566 54.840 0.004 0.000 1.031 205 L CB -0.433 41.629 42.059 0.005 0.000 1.338 205 L HN 0.490 nan 8.230 nan 0.000 0.509 206 N N 0.375 119.078 118.700 0.005 0.000 1.673 206 N HA -0.283 4.457 4.740 -0.000 0.000 0.120 206 N C -0.059 175.455 175.510 0.007 0.000 0.843 206 N CA 1.122 54.175 53.050 0.006 0.000 0.859 206 N CB -0.307 38.184 38.487 0.005 0.000 0.883 206 N HN 0.148 nan 8.380 nan 0.000 0.676 207 D N 0.554 120.958 120.400 0.007 0.000 2.434 207 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 207 D C 0.648 176.953 176.300 0.009 0.000 1.185 207 D CA 0.435 54.440 54.000 0.009 0.000 0.886 207 D CB 0.423 41.228 40.800 0.009 0.000 1.148 207 D HN 0.402 nan 8.370 nan 0.000 0.483 208 D N 0.323 120.729 120.400 0.010 0.000 2.932 208 D HA -0.079 4.561 4.640 -0.000 0.000 0.294 208 D C 1.135 177.443 176.300 0.013 0.000 1.119 208 D CA 1.808 55.814 54.000 0.011 0.000 0.980 208 D CB 0.336 41.142 40.800 0.010 0.000 1.361 208 D HN 0.545 nan 8.370 nan 0.000 0.466 209 T N -1.755 112.808 114.554 0.015 0.000 8.089 209 T HA -0.318 4.032 4.350 -0.000 0.000 0.315 209 T C 0.482 175.194 174.700 0.020 0.000 2.025 209 T CA 1.177 63.288 62.100 0.018 0.000 3.021 209 T CB -1.935 66.945 68.868 0.019 0.000 2.356 209 T HN 0.302 nan 8.240 nan 0.000 1.220 210 R N 2.003 122.514 120.500 0.018 0.000 2.643 210 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 210 R C -2.165 174.148 176.300 0.022 0.000 1.061 210 R CA -1.309 54.802 56.100 0.020 0.000 1.107 210 R CB 0.068 30.378 30.300 0.016 0.000 0.999 210 R HN 0.266 nan 8.270 nan 0.000 0.460 211 P HA -0.087 nan 4.420 nan 0.000 0.258 211 P C -0.779 176.534 177.300 0.022 0.000 1.172 211 P CA 0.715 63.832 63.100 0.028 0.000 0.762 211 P CB 0.338 32.057 31.700 0.032 0.000 0.764 212 R N 2.216 122.728 120.500 0.021 0.000 3.055 212 R HA 0.626 4.966 4.340 -0.000 0.000 0.231 212 R C -0.431 175.877 176.300 0.013 0.000 1.443 212 R CA -1.132 54.977 56.100 0.015 0.000 1.063 212 R CB 1.249 31.556 30.300 0.012 0.000 1.514 212 R HN 0.112 nan 8.270 nan 0.000 0.510 213 K N 0.175 120.579 120.400 0.007 0.000 2.095 213 K HA 0.282 4.602 4.320 -0.000 0.000 0.252 213 K C -0.915 175.686 176.600 0.001 0.000 0.977 213 K CA -0.889 55.399 56.287 0.002 0.000 0.900 213 K CB 1.027 33.526 32.500 -0.002 0.000 1.060 213 K HN 0.317 nan 8.250 nan 0.000 0.449 214 L N 3.452 124.672 121.223 -0.004 0.000 2.290 214 L HA 0.265 4.605 4.340 -0.000 0.000 0.284 214 L C -0.053 176.814 176.870 -0.005 0.000 1.078 214 L CA 0.452 55.290 54.840 -0.003 0.000 0.815 214 L CB 0.625 42.679 42.059 -0.009 0.000 1.162 214 L HN 0.539 nan 8.230 nan 0.000 0.435 215 R N 5.143 125.643 120.500 -0.001 0.000 2.540 215 R HA 0.410 4.750 4.340 -0.000 0.000 0.287 215 R C -2.187 174.110 176.300 -0.004 0.000 0.980 215 R CA -1.825 54.273 56.100 -0.002 0.000 0.966 215 R CB 1.065 31.365 30.300 0.001 0.000 1.106 215 R HN 0.379 nan 8.270 nan 0.000 0.480 216 P HA 0.109 nan 4.420 nan 0.000 0.249 216 P C -0.116 177.182 177.300 -0.003 0.000 1.737 216 P CA 0.376 63.472 63.100 -0.006 0.000 1.128 216 P CB 0.392 32.087 31.700 -0.008 0.000 1.942 217 G N 1.341 110.141 108.800 -0.000 0.000 4.213 217 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.206 217 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.206 217 G C -0.384 174.520 174.900 0.006 0.000 1.421 217 G CA -0.357 44.744 45.100 0.003 0.000 0.997 217 G HN 0.287 nan 8.290 nan 0.000 0.456 218 D N 1.640 122.044 120.400 0.008 0.000 2.383 218 D HA 0.390 5.030 4.640 -0.000 0.000 0.233 218 D C 0.230 176.539 176.300 0.016 0.000 1.233 218 D CA 0.785 54.793 54.000 0.013 0.000 0.881 218 D CB 0.581 41.389 40.800 0.014 0.000 1.212 218 D HN 0.205 nan 8.370 nan 0.000 0.467 219 S N 0.210 115.924 115.700 0.022 0.000 2.451 219 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 219 S C -0.632 173.990 174.600 0.037 0.000 1.116 219 S CA -0.895 57.322 58.200 0.028 0.000 1.093 219 S CB 0.638 63.855 63.200 0.029 0.000 1.017 219 S HN 0.186 nan 8.310 nan 0.000 0.482 220 L N 2.527 123.775 121.223 0.042 0.000 2.334 220 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 220 L C -0.306 176.616 176.870 0.086 0.000 1.014 220 L CA -0.589 54.287 54.840 0.060 0.000 0.815 220 L CB 0.933 43.020 42.059 0.046 0.000 1.268 220 L HN 0.601 nan 8.230 nan 0.000 0.428 221 L N 4.048 125.343 121.223 0.120 0.000 2.360 221 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 221 L C -0.189 176.847 176.870 0.278 0.000 1.121 221 L CA 0.053 54.989 54.840 0.160 0.000 0.845 221 L CB 0.770 42.919 42.059 0.150 0.000 1.143 221 L HN 0.567 nan 8.230 nan 0.000 0.452 222 V N 1.520 121.593 119.914 0.266 0.000 3.160 222 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 222 V C -1.364 174.962 176.094 0.387 0.000 1.181 222 V CA -0.773 61.728 62.300 0.336 0.000 1.047 222 V CB 2.166 34.078 31.823 0.148 0.000 1.068 222 V HN 0.731 nan 8.190 nan 0.000 0.441 223 D N 1.493 122.175 120.400 0.471 0.000 2.432 223 D HA 0.352 4.992 4.640 -0.000 0.000 0.265 223 D C 1.347 177.805 176.300 0.264 0.000 1.160 223 D CA 0.448 54.681 54.000 0.387 0.000 0.911 223 D CB 1.249 42.369 40.800 0.532 0.000 1.052 223 D HN 0.961 nan 8.370 nan 0.000 0.508 224 T N 0.460 115.119 114.554 0.174 0.000 2.760 224 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 224 T C 1.764 176.546 174.700 0.138 0.000 1.047 224 T CA 0.775 62.946 62.100 0.118 0.000 1.139 224 T CB -0.003 68.918 68.868 0.090 0.000 0.855 224 T HN 0.065 nan 8.240 nan 0.000 0.471 225 K N 1.551 122.074 120.400 0.206 0.000 2.097 225 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 225 K C 2.439 179.258 176.600 0.365 0.000 1.049 225 K CA 1.439 57.900 56.287 0.290 0.000 0.933 225 K CB -0.938 31.756 32.500 0.322 0.000 0.717 225 K HN 0.608 nan 8.250 nan 0.000 0.442 226 A N -0.976 122.070 122.820 0.377 0.000 1.972 226 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 226 A C 1.254 178.874 177.584 0.060 0.000 1.467 226 A CA 1.290 53.456 52.037 0.214 0.000 0.631 226 A CB -0.186 19.154 19.000 0.567 0.000 1.143 226 A HN 0.301 nan 8.150 nan 0.000 0.502 227 G N -2.348 106.619 108.800 0.278 0.000 4.275 227 G HA2 0.282 4.242 3.960 -0.000 0.000 0.226 227 G HA3 0.282 4.242 3.960 -0.000 0.000 0.226 227 G C -0.807 174.083 174.900 -0.017 0.000 1.391 227 G CA -0.460 44.696 45.100 0.094 0.000 1.225 227 G HN 0.260 nan 8.290 nan 0.000 0.627 228 Y N 0.674 120.956 120.300 -0.031 0.000 2.446 228 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 228 Y C 0.716 176.384 175.900 -0.386 0.000 0.984 228 Y CA -0.282 57.626 58.100 -0.320 0.000 1.058 228 Y CB 2.178 40.163 38.460 -0.792 0.000 1.220 228 Y HN 0.344 nan 8.280 nan 0.000 0.455 229 A N 1.703 124.334 122.820 -0.316 0.000 2.296 229 A HA 0.566 4.886 4.320 -0.000 0.000 0.264 229 A C -0.648 176.642 177.584 -0.489 0.000 1.097 229 A CA 0.329 52.231 52.037 -0.225 0.000 0.811 229 A CB 0.232 19.151 19.000 -0.135 0.000 1.072 229 A HN 0.836 nan 8.150 nan 0.000 0.495 230 F N -1.484 118.452 119.950 -0.023 0.000 2.656 230 F HA 0.208 4.735 4.527 -0.000 0.000 0.384 230 F C 0.437 176.195 175.800 -0.071 0.000 0.822 230 F CA 0.779 58.704 58.000 -0.126 0.000 0.994 230 F CB 0.496 39.463 39.000 -0.056 0.000 1.019 230 F HN 0.795 nan 8.300 nan 0.000 0.611 231 E N -0.360 119.944 120.200 0.173 0.000 2.403 231 E HA 0.358 4.708 4.350 -0.000 0.000 0.280 231 E C -1.280 175.375 176.600 0.091 0.000 1.101 231 E CA -0.995 55.481 56.400 0.127 0.000 0.856 231 E CB 1.666 31.460 29.700 0.156 0.000 1.303 231 E HN -0.024 nan 8.360 nan 0.000 0.441 232 R N 0.617 121.161 120.500 0.073 0.000 2.546 232 R HA 0.569 4.909 4.340 -0.000 0.000 0.266 232 R C -0.447 175.885 176.300 0.054 0.000 1.086 232 R CA -0.484 55.648 56.100 0.053 0.000 1.160 232 R CB 0.738 31.065 30.300 0.044 0.000 1.138 232 R HN 0.464 nan 8.270 nan 0.000 0.567 233 I N 2.413 123.009 120.570 0.042 0.000 2.752 233 I HA 0.239 4.408 4.170 -0.000 0.000 0.295 233 I C -2.301 173.834 176.117 0.029 0.000 1.219 233 I CA -2.111 59.212 61.300 0.038 0.000 1.030 233 I CB 2.161 40.184 38.000 0.039 0.000 1.259 233 I HN 0.574 nan 8.210 nan 0.000 0.423 234 P HA 0.264 nan 4.420 nan 0.000 0.252 234 P C -0.360 176.952 177.300 0.019 0.000 1.727 234 P CA -0.302 62.811 63.100 0.021 0.000 1.134 234 P CB 0.584 32.295 31.700 0.020 0.000 1.876 235 L N 3.763 124.997 121.223 0.019 0.000 2.466 235 L HA 0.223 4.563 4.340 -0.000 0.000 0.257 235 L C 0.462 177.341 176.870 0.014 0.000 1.189 235 L CA -0.089 54.761 54.840 0.017 0.000 0.813 235 L CB 1.209 43.279 42.059 0.018 0.000 1.118 235 L HN 0.208 nan 8.230 nan 0.000 0.471 236 V N 1.084 121.005 119.914 0.013 0.000 2.384 236 V HA 0.487 4.607 4.120 -0.000 0.000 0.257 236 V C -1.832 174.268 176.094 0.010 0.000 0.969 236 V CA -1.047 61.259 62.300 0.011 0.000 0.910 236 V CB -0.549 31.280 31.823 0.010 0.000 1.150 236 V HN 0.817 nan 8.190 nan 0.000 0.481 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.106 63.100 0.010 0.000 0.800 237 P CB 0.000 31.706 31.700 0.011 0.000 0.726