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 1f1m_1_B DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TESNAVVLAV KEVETLLTSI DELAKAIGKK IKSDVSLDNE DATA SEQUENCE ADHNGSLMSG AYLISTLITK KISAIKDSGE LKAEIEKAKK CSEEFTAKLK DATA SEQUENCE GEHTDLGKEG VTDDNAKKAI LKTNNDKTKG ADELEKLFES VKNLSKAAKE DATA SEQUENCE MLTNSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.299 177.300 -0.002 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 40 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 41 N N 2.346 121.045 118.700 -0.002 0.000 2.454 41 N HA 0.015 4.756 4.740 0.001 0.000 0.285 41 N C 0.959 176.468 175.510 -0.002 0.000 1.233 41 N CA -0.495 52.554 53.050 -0.002 0.000 1.036 41 N CB 0.390 38.876 38.487 -0.002 0.000 1.423 41 N HN 0.171 nan 8.380 nan 0.000 0.495 42 L N 2.532 123.754 121.223 -0.002 0.000 2.129 42 L HA -0.212 4.129 4.340 0.001 0.000 0.212 42 L C 2.336 179.205 176.870 -0.002 0.000 1.087 42 L CA 1.604 56.443 54.840 -0.002 0.000 0.757 42 L CB -0.676 41.382 42.059 -0.001 0.000 0.896 42 L HN 0.544 nan 8.230 nan 0.000 0.434 43 T N -1.949 112.604 114.554 -0.001 0.000 2.985 43 T HA -0.145 4.206 4.350 0.001 0.000 0.266 43 T C 1.794 176.493 174.700 -0.002 0.000 1.076 43 T CA 1.054 63.153 62.100 -0.001 0.000 1.135 43 T CB 0.031 68.899 68.868 -0.001 0.000 0.890 43 T HN 0.424 nan 8.240 nan 0.000 0.480 44 E N 0.618 120.817 120.200 -0.002 0.000 2.122 44 E HA 0.014 4.365 4.350 0.001 0.000 0.190 44 E C 1.991 178.589 176.600 -0.002 0.000 0.977 44 E CA 0.521 56.920 56.400 -0.002 0.000 0.820 44 E CB -0.036 29.662 29.700 -0.002 0.000 0.770 44 E HN 0.464 nan 8.360 nan 0.000 0.462 45 I N 1.109 121.678 120.570 -0.002 0.000 2.406 45 I HA -0.195 3.976 4.170 0.001 0.000 0.249 45 I C 2.634 178.750 176.117 -0.002 0.000 1.122 45 I CA 0.962 62.261 61.300 -0.002 0.000 1.431 45 I CB -0.232 37.766 38.000 -0.002 0.000 1.087 45 I HN 0.152 nan 8.210 nan 0.000 0.424 46 S N 2.126 117.825 115.700 -0.002 0.000 2.368 46 S HA -0.230 4.241 4.470 0.001 0.000 0.224 46 S C 2.004 176.602 174.600 -0.002 0.000 1.029 46 S CA 1.294 59.493 58.200 -0.002 0.000 0.988 46 S CB -0.537 62.662 63.200 -0.002 0.000 0.838 46 S HN 0.543 nan 8.310 nan 0.000 0.462 47 K N 1.730 122.129 120.400 -0.002 0.000 2.147 47 K HA -0.007 4.314 4.320 0.001 0.000 0.205 47 K C 2.256 178.854 176.600 -0.003 0.000 1.049 47 K CA 1.351 57.636 56.287 -0.002 0.000 0.936 47 K CB -0.262 32.236 32.500 -0.002 0.000 0.722 47 K HN 0.424 nan 8.250 nan 0.000 0.446 48 K N 1.195 121.594 120.400 -0.003 0.000 2.062 48 K HA -0.025 4.296 4.320 0.001 0.000 0.205 48 K C 2.052 178.650 176.600 -0.004 0.000 1.051 48 K CA 1.105 57.390 56.287 -0.003 0.000 0.941 48 K CB -0.043 32.455 32.500 -0.003 0.000 0.719 48 K HN 0.195 nan 8.250 nan 0.000 0.440 49 I N 0.727 121.295 120.570 -0.003 0.000 2.252 49 I HA -0.241 3.930 4.170 0.001 0.000 0.245 49 I C 2.065 178.179 176.117 -0.003 0.000 1.102 49 I CA 1.253 62.551 61.300 -0.004 0.000 1.385 49 I CB -0.395 37.603 38.000 -0.003 0.000 1.064 49 I HN 0.230 nan 8.210 nan 0.000 0.414 50 T N 0.312 114.865 114.554 -0.003 0.000 2.708 50 T HA -0.186 4.165 4.350 0.001 0.000 0.266 50 T C 1.749 176.447 174.700 -0.003 0.000 1.037 50 T CA 1.453 63.551 62.100 -0.003 0.000 1.146 50 T CB -0.250 68.617 68.868 -0.002 0.000 0.865 50 T HN 0.410 nan 8.240 nan 0.000 0.435 51 E N 1.209 121.407 120.200 -0.003 0.000 2.051 51 E HA -0.126 4.225 4.350 0.001 0.000 0.192 51 E C 2.653 179.251 176.600 -0.004 0.000 0.991 51 E CA 1.527 57.925 56.400 -0.004 0.000 0.799 51 E CB -0.174 29.524 29.700 -0.004 0.000 0.748 51 E HN 0.587 nan 8.360 nan 0.000 0.449 52 S N 1.358 117.055 115.700 -0.005 0.000 2.368 52 S HA -0.150 4.321 4.470 0.001 0.000 0.225 52 S C 1.741 176.337 174.600 -0.006 0.000 1.030 52 S CA 1.028 59.224 58.200 -0.006 0.000 0.999 52 S CB -0.326 62.870 63.200 -0.006 0.000 0.844 52 S HN 0.141 nan 8.310 nan 0.000 0.459 53 N N 2.691 121.388 118.700 -0.005 0.000 2.223 53 N HA 0.044 4.785 4.740 0.001 0.000 0.185 53 N C 1.873 177.381 175.510 -0.004 0.000 1.016 53 N CA 1.450 54.497 53.050 -0.005 0.000 0.863 53 N CB -0.835 37.650 38.487 -0.004 0.000 0.983 53 N HN 0.647 nan 8.380 nan 0.000 0.429 54 A N 0.341 123.159 122.820 -0.004 0.000 1.968 54 A HA -0.014 4.307 4.320 0.001 0.000 0.217 54 A C 2.441 180.022 177.584 -0.005 0.000 1.169 54 A CA 0.906 52.941 52.037 -0.004 0.000 0.638 54 A CB -0.386 18.612 19.000 -0.003 0.000 0.812 54 A HN 0.104 nan 8.150 nan 0.000 0.446 55 V N -0.841 119.069 119.914 -0.006 0.000 2.346 55 V HA -0.163 3.958 4.120 0.001 0.000 0.244 55 V C 2.492 178.581 176.094 -0.009 0.000 1.037 55 V CA 1.673 63.969 62.300 -0.007 0.000 1.029 55 V CB -0.478 31.340 31.823 -0.008 0.000 0.663 55 V HN 0.411 nan 8.190 nan 0.000 0.454 56 V N -0.111 119.798 119.914 -0.009 0.000 2.407 56 V HA -0.220 3.901 4.120 0.001 0.000 0.248 56 V C 2.302 178.391 176.094 -0.008 0.000 1.055 56 V CA 2.381 64.675 62.300 -0.010 0.000 1.049 56 V CB -0.076 31.741 31.823 -0.010 0.000 0.662 56 V HN 0.508 nan 8.190 nan 0.000 0.455 57 L N 0.748 121.968 121.223 -0.006 0.000 2.056 57 L HA 0.071 4.412 4.340 0.001 0.000 0.207 57 L C 2.528 179.396 176.870 -0.003 0.000 1.078 57 L CA 2.462 57.300 54.840 -0.004 0.000 0.749 57 L CB -0.938 41.120 42.059 -0.003 0.000 0.901 57 L HN 0.328 nan 8.230 nan 0.000 0.433 58 A N -1.266 121.552 122.820 -0.004 0.000 1.902 58 A HA -0.131 4.190 4.320 0.001 0.000 0.217 58 A C 2.216 179.797 177.584 -0.005 0.000 1.181 58 A CA 1.908 53.942 52.037 -0.004 0.000 0.623 58 A CB -1.004 17.993 19.000 -0.004 0.000 0.818 58 A HN 0.289 nan 8.150 nan 0.000 0.443 59 V N -0.023 119.886 119.914 -0.009 0.000 2.427 59 V HA -0.193 3.928 4.120 0.001 0.000 0.248 59 V C 2.495 178.582 176.094 -0.012 0.000 1.051 59 V CA 2.263 64.555 62.300 -0.013 0.000 1.048 59 V CB -0.579 31.232 31.823 -0.020 0.000 0.666 59 V HN 0.584 nan 8.190 nan 0.000 0.456 60 K N 0.727 121.122 120.400 -0.008 0.000 2.147 60 K HA -0.214 4.107 4.320 0.001 0.000 0.205 60 K C 2.102 178.704 176.600 0.003 0.000 1.049 60 K CA 1.740 58.025 56.287 -0.004 0.000 0.936 60 K CB -0.244 32.254 32.500 -0.002 0.000 0.722 60 K HN 0.579 nan 8.250 nan 0.000 0.446 61 E N -0.567 119.634 120.200 0.003 0.000 2.051 61 E HA -0.151 4.200 4.350 0.001 0.000 0.192 61 E C 1.701 178.307 176.600 0.010 0.000 0.991 61 E CA 1.381 57.785 56.400 0.007 0.000 0.799 61 E CB 0.091 29.794 29.700 0.005 0.000 0.748 61 E HN 0.111 nan 8.360 nan 0.000 0.449 62 V N 1.382 121.300 119.914 0.007 0.000 2.295 62 V HA -0.258 3.863 4.120 0.001 0.000 0.246 62 V C 2.447 178.552 176.094 0.018 0.000 1.049 62 V CA 2.250 64.556 62.300 0.010 0.000 1.024 62 V CB -0.646 31.178 31.823 0.002 0.000 0.648 62 V HN 0.400 nan 8.190 nan 0.000 0.447 63 E N 0.082 120.287 120.200 0.009 0.000 2.085 63 E HA -0.245 4.106 4.350 0.001 0.000 0.194 63 E C 2.138 178.767 176.600 0.049 0.000 0.994 63 E CA 1.959 58.370 56.400 0.019 0.000 0.801 63 E CB -0.124 29.573 29.700 -0.004 0.000 0.743 63 E HN 0.628 nan 8.360 nan 0.000 0.453 64 T N 1.232 115.807 114.554 0.035 0.000 2.904 64 T HA -0.048 4.303 4.350 0.001 0.000 0.267 64 T C 1.848 176.572 174.700 0.040 0.000 1.059 64 T CA 0.744 62.866 62.100 0.037 0.000 1.137 64 T CB -0.073 68.810 68.868 0.025 0.000 0.879 64 T HN 0.161 nan 8.240 nan 0.000 0.467 65 L N 0.402 121.647 121.223 0.037 0.000 2.093 65 L HA -0.004 4.337 4.340 0.001 0.000 0.208 65 L C 2.387 179.287 176.870 0.050 0.000 1.085 65 L CA 0.979 55.842 54.840 0.039 0.000 0.755 65 L CB -0.551 41.529 42.059 0.035 0.000 0.904 65 L HN 0.263 nan 8.230 nan 0.000 0.435 66 L N -0.881 120.380 121.223 0.064 0.000 2.093 66 L HA -0.181 4.160 4.340 0.001 0.000 0.208 66 L C 2.598 179.503 176.870 0.057 0.000 1.085 66 L CA 1.343 56.228 54.840 0.076 0.000 0.755 66 L CB -0.730 41.424 42.059 0.157 0.000 0.904 66 L HN 0.239 nan 8.230 nan 0.000 0.435 67 T N -0.786 113.811 114.554 0.072 0.000 2.788 67 T HA -0.178 4.173 4.350 0.001 0.000 0.268 67 T C 2.106 176.816 174.700 0.017 0.000 1.044 67 T CA 1.635 63.761 62.100 0.043 0.000 1.139 67 T CB -0.196 68.705 68.868 0.055 0.000 0.867 67 T HN 0.547 nan 8.240 nan 0.000 0.454 68 S N 1.148 116.864 115.700 0.026 0.000 2.402 68 S HA 0.002 4.473 4.470 0.001 0.000 0.229 68 S C 2.062 176.676 174.600 0.024 0.000 1.021 68 S CA 0.666 58.880 58.200 0.024 0.000 0.974 68 S CB -0.674 62.543 63.200 0.029 0.000 0.800 68 S HN 0.517 nan 8.310 nan 0.000 0.484 69 I N 2.035 122.622 120.570 0.027 0.000 2.353 69 I HA -0.115 4.056 4.170 0.001 0.000 0.248 69 I C 2.018 178.134 176.117 -0.001 0.000 1.119 69 I CA 1.283 62.604 61.300 0.035 0.000 1.417 69 I CB -0.384 37.650 38.000 0.056 0.000 1.078 69 I HN 0.265 nan 8.210 nan 0.000 0.421 70 D N 0.561 120.937 120.400 -0.041 0.000 2.178 70 D HA -0.207 4.434 4.640 0.001 0.000 0.201 70 D C 1.972 178.248 176.300 -0.041 0.000 0.980 70 D CA 1.128 55.082 54.000 -0.076 0.000 0.842 70 D CB -0.023 40.697 40.800 -0.134 0.000 0.948 70 D HN 0.279 nan 8.370 nan 0.000 0.472 71 E N 0.633 120.822 120.200 -0.018 0.000 2.107 71 E HA -0.023 4.328 4.350 0.001 0.000 0.191 71 E C 2.270 178.871 176.600 0.002 0.000 0.982 71 E CA 0.326 56.721 56.400 -0.007 0.000 0.809 71 E CB -0.187 29.514 29.700 0.002 0.000 0.756 71 E HN 0.233 nan 8.360 nan 0.000 0.459 72 L N -0.261 120.969 121.223 0.012 0.000 2.093 72 L HA -0.104 4.237 4.340 0.001 0.000 0.208 72 L C 2.419 179.301 176.870 0.020 0.000 1.085 72 L CA 0.995 55.849 54.840 0.023 0.000 0.755 72 L CB -0.611 41.472 42.059 0.041 0.000 0.904 72 L HN 0.177 nan 8.230 nan 0.000 0.435 73 A N 0.528 123.354 122.820 0.010 0.000 1.978 73 A HA -0.225 4.096 4.320 0.001 0.000 0.220 73 A C 2.214 179.798 177.584 -0.000 0.000 1.170 73 A CA 1.658 53.697 52.037 0.005 0.000 0.636 73 A CB -0.350 18.641 19.000 -0.015 0.000 0.810 73 A HN 0.371 nan 8.150 nan 0.000 0.448 74 K N -0.341 120.057 120.400 -0.005 0.000 2.439 74 K HA 0.147 4.468 4.320 0.001 0.000 0.197 74 K C 1.521 178.123 176.600 0.004 0.000 1.041 74 K CA 0.716 57.000 56.287 -0.004 0.000 0.970 74 K CB -0.103 32.392 32.500 -0.008 0.000 0.773 74 K HN 0.420 nan 8.250 nan 0.000 0.479 75 A N 0.930 123.756 122.820 0.010 0.000 2.308 75 A HA 0.174 4.494 4.320 0.001 0.000 0.217 75 A C 0.546 178.141 177.584 0.019 0.000 1.216 75 A CA -0.333 51.713 52.037 0.015 0.000 0.864 75 A CB -0.164 18.847 19.000 0.018 0.000 0.902 75 A HN 0.114 nan 8.150 nan 0.000 0.499 76 I N 0.709 121.290 120.570 0.017 0.000 2.668 76 I HA 0.191 4.362 4.170 0.001 0.000 0.285 76 I C 1.517 177.645 176.117 0.018 0.000 1.168 76 I CA 1.235 62.546 61.300 0.019 0.000 1.424 76 I CB 0.290 38.299 38.000 0.014 0.000 1.377 76 I HN 0.458 nan 8.210 nan 0.000 0.560 77 G N 4.619 113.434 108.800 0.025 0.000 2.198 77 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 77 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 77 G C 0.064 174.982 174.900 0.030 0.000 1.025 77 G CA -0.094 45.022 45.100 0.027 0.000 0.769 77 G HN 0.527 nan 8.290 nan 0.000 0.507 78 K N -0.163 120.256 120.400 0.031 0.000 2.395 78 K HA 0.702 5.023 4.320 0.001 0.000 0.247 78 K C 0.181 176.797 176.600 0.027 0.000 0.973 78 K CA -0.648 55.654 56.287 0.025 0.000 0.828 78 K CB 2.328 34.839 32.500 0.017 0.000 1.272 78 K HN 0.588 nan 8.250 nan 0.000 0.439 79 K N 0.290 120.702 120.400 0.020 0.000 2.508 79 K HA 0.499 4.820 4.320 0.001 0.000 0.260 79 K C -0.529 176.077 176.600 0.010 0.000 0.949 79 K CA -0.794 55.502 56.287 0.015 0.000 0.834 79 K CB 1.208 33.716 32.500 0.013 0.000 1.365 79 K HN 0.390 nan 8.250 nan 0.000 0.437 80 I N 2.444 123.018 120.570 0.007 0.000 2.634 80 I HA 0.118 4.289 4.170 0.001 0.000 0.284 80 I C 0.136 176.255 176.117 0.003 0.000 1.124 80 I CA 0.068 61.371 61.300 0.005 0.000 1.417 80 I CB 0.633 38.636 38.000 0.004 0.000 1.396 80 I HN 0.742 nan 8.210 nan 0.000 0.571 81 K N 2.225 122.627 120.400 0.003 0.000 2.430 81 K HA 0.409 4.729 4.320 0.001 0.000 0.268 81 K C -0.598 176.003 176.600 0.002 0.000 1.043 81 K CA -0.867 55.421 56.287 0.002 0.000 0.899 81 K CB 1.370 33.872 32.500 0.003 0.000 1.472 81 K HN 0.219 nan 8.250 nan 0.000 0.451 82 S N 0.475 116.176 115.700 0.002 0.000 4.183 82 S HA 0.121 4.592 4.470 0.001 0.000 0.195 82 S C -1.260 173.341 174.600 0.002 0.000 1.421 82 S CA 0.037 58.238 58.200 0.002 0.000 0.920 82 S CB -1.520 61.681 63.200 0.001 0.000 1.525 82 S HN 0.572 nan 8.310 nan 0.000 0.447 83 D N -0.402 119.999 120.400 0.002 0.000 2.671 83 D HA 0.241 4.882 4.640 0.001 0.000 0.273 83 D C 0.826 177.128 176.300 0.003 0.000 1.264 83 D CA -0.700 53.302 54.000 0.002 0.000 0.788 83 D CB 0.623 41.425 40.800 0.002 0.000 1.324 83 D HN -0.027 nan 8.370 nan 0.000 0.424 84 V N 0.149 120.065 119.914 0.003 0.000 2.427 84 V HA -0.014 4.106 4.120 0.001 0.000 0.248 84 V C 1.048 177.143 176.094 0.003 0.000 1.051 84 V CA 1.784 64.086 62.300 0.003 0.000 1.048 84 V CB -0.693 31.131 31.823 0.002 0.000 0.666 84 V HN 0.593 nan 8.190 nan 0.000 0.456 85 S N 0.302 116.004 115.700 0.003 0.000 2.554 85 S HA 0.587 5.058 4.470 0.001 0.000 0.278 85 S C -0.467 174.136 174.600 0.004 0.000 1.242 85 S CA -0.656 57.546 58.200 0.003 0.000 1.051 85 S CB 1.139 64.340 63.200 0.003 0.000 0.986 85 S HN 0.232 nan 8.310 nan 0.000 0.502 86 L N 1.739 122.965 121.223 0.005 0.000 2.472 86 L HA 0.410 4.751 4.340 0.001 0.000 0.260 86 L C 0.595 177.469 176.870 0.007 0.000 1.209 86 L CA -0.410 54.434 54.840 0.007 0.000 0.817 86 L CB 0.355 42.419 42.059 0.008 0.000 1.106 86 L HN 0.730 nan 8.230 nan 0.000 0.479 87 D N -0.431 119.974 120.400 0.009 0.000 2.442 87 D HA 0.239 4.880 4.640 0.001 0.000 0.254 87 D C -0.568 175.740 176.300 0.013 0.000 1.069 87 D CA -0.503 53.503 54.000 0.009 0.000 1.017 87 D CB 0.912 41.717 40.800 0.008 0.000 1.172 87 D HN 0.312 nan 8.370 nan 0.000 0.561 88 N N 1.184 119.893 118.700 0.015 0.000 2.518 88 N HA 0.328 5.069 4.740 0.001 0.000 0.283 88 N C -0.889 174.638 175.510 0.030 0.000 1.119 88 N CA -0.023 53.038 53.050 0.020 0.000 0.983 88 N CB 1.462 39.959 38.487 0.016 0.000 1.139 88 N HN 0.364 nan 8.380 nan 0.000 0.465 89 E N 0.747 120.972 120.200 0.043 0.000 2.777 89 E HA 0.359 4.710 4.350 0.001 0.000 0.375 89 E C -1.519 175.139 176.600 0.096 0.000 1.093 89 E CA -0.430 56.015 56.400 0.075 0.000 0.755 89 E CB 0.205 29.946 29.700 0.068 0.000 1.595 89 E HN 0.618 nan 8.360 nan 0.000 0.380 90 A N 2.757 125.618 122.820 0.068 0.000 2.407 90 A HA 0.463 4.784 4.320 0.001 0.000 0.248 90 A C 0.087 177.638 177.584 -0.056 0.000 1.082 90 A CA 0.483 52.531 52.037 0.019 0.000 0.785 90 A CB 0.212 19.209 19.000 -0.005 0.000 1.020 90 A HN 0.662 nan 8.150 nan 0.000 0.489 91 D N 0.479 120.816 120.400 -0.106 0.000 2.723 91 D HA -0.130 4.511 4.640 0.001 0.000 0.236 91 D C -0.351 175.680 176.300 -0.448 0.000 1.138 91 D CA 1.521 55.383 54.000 -0.231 0.000 0.676 91 D CB -1.469 39.181 40.800 -0.250 0.000 1.069 91 D HN 0.707 nan 8.370 nan 0.000 0.430 92 H N -0.244 118.827 119.070 0.002 0.000 2.901 92 H HA 0.159 4.716 4.556 0.001 0.000 0.227 92 H C 0.753 176.084 175.328 0.004 0.000 1.390 92 H CA -0.440 55.609 56.048 0.002 0.000 1.120 92 H CB 0.200 29.963 29.762 0.002 0.000 2.131 92 H HN 0.103 nan 8.280 nan 0.000 0.549 93 N N 0.403 119.143 118.700 0.067 0.000 2.314 93 N HA -0.019 4.722 4.740 0.001 0.000 0.200 93 N C 1.919 177.456 175.510 0.044 0.000 1.135 93 N CA 0.267 53.348 53.050 0.052 0.000 0.835 93 N CB 0.810 39.315 38.487 0.030 0.000 0.989 93 N HN 0.467 nan 8.380 nan 0.000 0.478 94 G N 1.897 110.726 108.800 0.048 0.000 2.491 94 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 94 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 94 G C 1.706 176.626 174.900 0.033 0.000 1.180 94 G CA 1.462 46.583 45.100 0.034 0.000 0.774 94 G HN 0.464 nan 8.290 nan 0.000 0.562 95 S N 0.461 116.185 115.700 0.039 0.000 2.382 95 S HA -0.076 4.395 4.470 0.001 0.000 0.228 95 S C 2.285 176.910 174.600 0.042 0.000 1.027 95 S CA 1.379 59.600 58.200 0.035 0.000 0.991 95 S CB -0.386 62.833 63.200 0.031 0.000 0.823 95 S HN 0.209 nan 8.310 nan 0.000 0.469 96 L N 1.095 122.345 121.223 0.044 0.000 2.046 96 L HA 0.058 4.399 4.340 0.001 0.000 0.208 96 L C 2.448 179.354 176.870 0.059 0.000 1.077 96 L CA 1.770 56.639 54.840 0.048 0.000 0.747 96 L CB -0.757 41.329 42.059 0.045 0.000 0.896 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 M N -1.258 118.375 119.600 0.054 0.000 2.159 97 M HA -0.125 4.356 4.480 0.001 0.000 0.263 97 M C 2.360 178.709 176.300 0.081 0.000 1.063 97 M CA 1.437 56.773 55.300 0.061 0.000 1.110 97 M CB -1.496 31.125 32.600 0.036 0.000 1.374 97 M HN 0.254 nan 8.290 nan 0.000 0.411 98 S N 0.604 116.343 115.700 0.065 0.000 2.382 98 S HA -0.048 4.423 4.470 0.001 0.000 0.228 98 S C 2.072 176.756 174.600 0.140 0.000 1.027 98 S CA 1.290 59.544 58.200 0.089 0.000 0.991 98 S CB -0.718 62.510 63.200 0.047 0.000 0.823 98 S HN 0.666 nan 8.310 nan 0.000 0.469 99 G N 1.432 110.290 108.800 0.096 0.000 2.418 99 G HA2 -0.046 3.915 3.960 0.001 0.000 0.217 99 G HA3 -0.046 3.915 3.960 0.001 0.000 0.217 99 G C 1.569 176.525 174.900 0.094 0.000 1.158 99 G CA 0.828 45.979 45.100 0.085 0.000 0.771 99 G HN 0.570 nan 8.290 nan 0.000 0.545 100 A N -0.033 122.852 122.820 0.109 0.000 1.933 100 A HA -0.053 4.268 4.320 0.001 0.000 0.218 100 A C 2.192 179.847 177.584 0.118 0.000 1.175 100 A CA 1.752 53.866 52.037 0.128 0.000 0.628 100 A CB -0.665 18.427 19.000 0.153 0.000 0.814 100 A HN 0.511 nan 8.150 nan 0.000 0.444 101 Y N 0.554 120.847 120.300 -0.011 0.000 2.145 101 Y HA -0.161 4.391 4.550 0.003 0.000 0.286 101 Y C 1.930 177.812 175.900 -0.029 0.000 1.145 101 Y CA 1.859 59.919 58.100 -0.067 0.000 1.148 101 Y CB -0.321 38.097 38.460 -0.069 0.000 0.981 101 Y HN 0.205 nan 8.280 nan 0.000 0.507 102 L N -0.293 120.902 121.223 -0.047 0.000 2.083 102 L HA -0.229 4.112 4.340 0.001 0.000 0.209 102 L C 2.396 179.196 176.870 -0.118 0.000 1.083 102 L CA 1.417 56.185 54.840 -0.120 0.000 0.752 102 L CB -0.528 41.547 42.059 0.026 0.000 0.899 102 L HN 0.320 nan 8.230 nan 0.000 0.433 103 I N -0.429 120.117 120.570 -0.040 0.000 2.439 103 I HA -0.250 3.921 4.170 0.001 0.000 0.251 103 I C 2.783 178.897 176.117 -0.004 0.000 1.139 103 I CA 1.319 62.617 61.300 -0.002 0.000 1.438 103 I CB -0.194 37.835 38.000 0.047 0.000 1.085 103 I HN 0.335 nan 8.210 nan 0.000 0.427 104 S N 0.314 115.999 115.700 -0.025 0.000 2.382 104 S HA -0.200 4.271 4.470 0.001 0.000 0.228 104 S C 2.125 176.673 174.600 -0.087 0.000 1.027 104 S CA 1.662 59.878 58.200 0.026 0.000 0.991 104 S CB -1.083 62.081 63.200 -0.059 0.000 0.823 104 S HN 0.574 nan 8.310 nan 0.000 0.469 105 T N 0.095 114.503 114.554 -0.244 0.000 2.904 105 T HA 0.093 4.444 4.350 0.001 0.000 0.267 105 T C 1.721 176.363 174.700 -0.098 0.000 1.059 105 T CA 0.941 62.917 62.100 -0.207 0.000 1.137 105 T CB -0.655 68.029 68.868 -0.307 0.000 0.879 105 T HN 0.274 nan 8.240 nan 0.000 0.467 106 L N 0.874 122.051 121.223 -0.076 0.000 2.093 106 L HA 0.245 4.586 4.340 0.001 0.000 0.208 106 L C 2.313 179.175 176.870 -0.012 0.000 1.085 106 L CA 1.234 56.054 54.840 -0.034 0.000 0.755 106 L CB -0.675 41.371 42.059 -0.021 0.000 0.904 106 L HN 0.294 nan 8.230 nan 0.000 0.435 107 I N -0.992 119.579 120.570 0.002 0.000 2.208 107 I HA -0.335 3.836 4.170 0.001 0.000 0.245 107 I C 2.166 178.293 176.117 0.016 0.000 1.097 107 I CA 1.795 63.108 61.300 0.022 0.000 1.363 107 I CB -0.600 37.432 38.000 0.054 0.000 1.051 107 I HN 0.273 nan 8.210 nan 0.000 0.413 108 T N 0.466 115.026 114.554 0.010 0.000 2.788 108 T HA -0.175 4.176 4.350 0.001 0.000 0.268 108 T C 1.892 176.592 174.700 -0.001 0.000 1.044 108 T CA 1.209 63.313 62.100 0.007 0.000 1.139 108 T CB -0.122 68.745 68.868 -0.000 0.000 0.867 108 T HN 0.310 nan 8.240 nan 0.000 0.454 109 K N 0.686 121.081 120.400 -0.009 0.000 2.057 109 K HA -0.038 4.283 4.320 0.001 0.000 0.206 109 K C 2.457 179.055 176.600 -0.003 0.000 1.050 109 K CA 0.828 57.110 56.287 -0.008 0.000 0.935 109 K CB 0.009 32.502 32.500 -0.013 0.000 0.715 109 K HN 0.118 nan 8.250 nan 0.000 0.439 110 K N 1.000 121.399 120.400 -0.001 0.000 2.025 110 K HA -0.076 4.245 4.320 0.001 0.000 0.207 110 K C 2.129 178.729 176.600 0.001 0.000 1.049 110 K CA 1.188 57.475 56.287 0.001 0.000 0.933 110 K CB -0.369 32.133 32.500 0.003 0.000 0.714 110 K HN 0.192 nan 8.250 nan 0.000 0.438 111 I N 1.256 121.828 120.570 0.002 0.000 2.208 111 I HA -0.258 3.913 4.170 0.001 0.000 0.245 111 I C 2.022 178.139 176.117 0.000 0.000 1.097 111 I CA 1.156 62.457 61.300 0.001 0.000 1.363 111 I CB -0.294 37.709 38.000 0.005 0.000 1.051 111 I HN 0.009 nan 8.210 nan 0.000 0.413 112 S N 0.556 116.256 115.700 0.001 0.000 2.474 112 S HA -0.040 4.431 4.470 0.001 0.000 0.235 112 S C 1.901 176.501 174.600 -0.001 0.000 0.997 112 S CA 1.082 59.282 58.200 0.000 0.000 0.949 112 S CB -0.149 63.051 63.200 0.000 0.000 0.766 112 S HN 0.549 nan 8.310 nan 0.000 0.517 113 A N 0.535 123.354 122.820 -0.001 0.000 2.238 113 A HA 0.368 4.689 4.320 0.001 0.000 0.210 113 A C 0.694 178.277 177.584 -0.002 0.000 1.179 113 A CA -0.274 51.762 52.037 -0.001 0.000 0.827 113 A CB -0.204 18.795 19.000 -0.001 0.000 0.856 113 A HN 0.405 nan 8.150 nan 0.000 0.488 114 I N 1.244 121.813 120.570 -0.002 0.000 2.710 114 I HA -0.021 4.150 4.170 0.001 0.000 0.286 114 I C 0.142 176.257 176.117 -0.004 0.000 1.181 114 I CA 0.301 61.599 61.300 -0.004 0.000 1.430 114 I CB 0.682 38.679 38.000 -0.005 0.000 1.367 114 I HN 0.166 nan 8.210 nan 0.000 0.577 115 K N 4.874 125.272 120.400 -0.004 0.000 2.258 115 K HA 0.297 4.618 4.320 0.001 0.000 0.284 115 K C -0.924 175.673 176.600 -0.004 0.000 1.051 115 K CA -0.314 55.971 56.287 -0.004 0.000 0.923 115 K CB 0.810 33.308 32.500 -0.003 0.000 1.046 115 K HN 0.474 nan 8.250 nan 0.000 0.474 116 D N 0.553 120.950 120.400 -0.004 0.000 2.947 116 D HA 0.069 4.709 4.640 0.001 0.000 0.224 116 D C -0.118 176.180 176.300 -0.004 0.000 1.230 116 D CA -0.377 53.620 54.000 -0.005 0.000 0.871 116 D CB 1.932 42.729 40.800 -0.005 0.000 1.671 116 D HN 0.235 nan 8.370 nan 0.000 0.507 117 S N 2.070 117.768 115.700 -0.004 0.000 2.535 117 S HA 0.395 4.866 4.470 0.001 0.000 0.214 117 S C 1.300 175.898 174.600 -0.004 0.000 0.980 117 S CA 0.893 59.091 58.200 -0.004 0.000 0.907 117 S CB -0.076 63.122 63.200 -0.004 0.000 0.790 117 S HN 0.915 nan 8.310 nan 0.000 0.510 118 G N 0.653 109.450 108.800 -0.004 0.000 2.485 118 G HA2 -0.137 3.824 3.960 0.001 0.000 0.181 118 G HA3 -0.137 3.824 3.960 0.001 0.000 0.181 118 G C 0.583 175.480 174.900 -0.005 0.000 0.999 118 G CA 0.248 45.345 45.100 -0.004 0.000 0.721 118 G HN 0.479 nan 8.290 nan 0.000 0.486 119 E N -0.011 120.185 120.200 -0.006 0.000 2.106 119 E HA 0.107 4.458 4.350 0.001 0.000 0.192 119 E C 1.794 178.389 176.600 -0.009 0.000 0.984 119 E CA 0.971 57.367 56.400 -0.007 0.000 0.806 119 E CB -0.021 29.674 29.700 -0.007 0.000 0.750 119 E HN 0.521 nan 8.360 nan 0.000 0.458 120 L N 0.696 121.914 121.223 -0.009 0.000 2.818 120 L HA 0.150 4.491 4.340 0.001 0.000 0.243 120 L C 1.719 178.583 176.870 -0.010 0.000 1.185 120 L CA -0.310 54.524 54.840 -0.011 0.000 0.988 120 L CB 0.232 42.284 42.059 -0.013 0.000 1.292 120 L HN -0.034 nan 8.230 nan 0.000 0.519 121 K N 2.173 122.568 120.400 -0.008 0.000 2.032 121 K HA -0.257 4.064 4.320 0.001 0.000 0.218 121 K C 2.030 178.626 176.600 -0.006 0.000 1.054 121 K CA 2.417 58.700 56.287 -0.006 0.000 0.941 121 K CB -0.358 32.140 32.500 -0.005 0.000 0.720 121 K HN 0.253 nan 8.250 nan 0.000 0.449 122 A N 0.376 123.192 122.820 -0.007 0.000 1.858 122 A HA -0.176 4.145 4.320 0.001 0.000 0.216 122 A C 2.057 179.635 177.584 -0.010 0.000 1.190 122 A CA 2.099 54.131 52.037 -0.007 0.000 0.617 122 A CB -0.822 18.173 19.000 -0.008 0.000 0.827 122 A HN 0.519 nan 8.150 nan 0.000 0.443 123 E N 0.231 120.423 120.200 -0.013 0.000 2.058 123 E HA -0.170 4.181 4.350 0.001 0.000 0.194 123 E C 1.805 178.395 176.600 -0.016 0.000 0.997 123 E CA 1.438 57.828 56.400 -0.018 0.000 0.801 123 E CB -0.445 29.241 29.700 -0.023 0.000 0.746 123 E HN 0.714 nan 8.360 nan 0.000 0.450 124 I N 0.789 121.352 120.570 -0.012 0.000 2.226 124 I HA -0.228 3.943 4.170 0.001 0.000 0.245 124 I C 2.177 178.292 176.117 -0.005 0.000 1.100 124 I CA 0.985 62.280 61.300 -0.009 0.000 1.374 124 I CB -0.249 37.747 38.000 -0.007 0.000 1.057 124 I HN 0.058 nan 8.210 nan 0.000 0.413 125 E N 0.977 121.175 120.200 -0.003 0.000 2.058 125 E HA -0.265 4.085 4.350 0.001 0.000 0.194 125 E C 2.028 178.630 176.600 0.003 0.000 0.997 125 E CA 1.323 57.723 56.400 0.001 0.000 0.801 125 E CB -0.238 29.462 29.700 0.001 0.000 0.746 125 E HN 0.255 nan 8.360 nan 0.000 0.450 126 K N 1.082 121.482 120.400 -0.001 0.000 2.026 126 K HA -0.060 4.260 4.320 0.001 0.000 0.208 126 K C 1.931 178.533 176.600 0.003 0.000 1.048 126 K CA 1.661 57.948 56.287 0.000 0.000 0.929 126 K CB -0.612 31.884 32.500 -0.006 0.000 0.713 126 K HN 0.056 nan 8.250 nan 0.000 0.439 127 A N 0.978 123.795 122.820 -0.004 0.000 1.883 127 A HA -0.211 4.110 4.320 0.001 0.000 0.217 127 A C 2.187 179.778 177.584 0.012 0.000 1.186 127 A CA 2.071 54.106 52.037 -0.002 0.000 0.624 127 A CB -0.651 18.342 19.000 -0.012 0.000 0.822 127 A HN 0.451 nan 8.150 nan 0.000 0.444 128 K N -0.184 120.222 120.400 0.011 0.000 2.057 128 K HA -0.190 4.130 4.320 0.001 0.000 0.207 128 K C 2.197 178.813 176.600 0.026 0.000 1.049 128 K CA 1.796 58.094 56.287 0.017 0.000 0.931 128 K CB -0.174 32.333 32.500 0.011 0.000 0.714 128 K HN 0.470 nan 8.250 nan 0.000 0.440 129 K N 0.200 120.615 120.400 0.024 0.000 2.025 129 K HA -0.129 4.192 4.320 0.001 0.000 0.207 129 K C 2.038 178.665 176.600 0.045 0.000 1.049 129 K CA 1.596 57.901 56.287 0.030 0.000 0.933 129 K CB -0.162 32.352 32.500 0.023 0.000 0.714 129 K HN 0.247 nan 8.250 nan 0.000 0.438 130 C N 1.008 120.334 119.300 0.044 0.000 2.422 130 C HA -0.073 4.388 4.460 0.001 0.000 0.279 130 C C 3.071 178.121 174.990 0.101 0.000 1.305 130 C CA 1.296 60.351 59.018 0.061 0.000 1.757 130 C CB -0.854 26.909 27.740 0.037 0.000 1.962 130 C HN 0.722 nan 8.230 nan 0.000 0.499 131 S N 1.019 116.772 115.700 0.089 0.000 2.383 131 S HA -0.173 4.298 4.470 0.001 0.000 0.227 131 S C 1.512 176.195 174.600 0.137 0.000 1.026 131 S CA 1.590 59.868 58.200 0.131 0.000 0.981 131 S CB -0.540 62.709 63.200 0.083 0.000 0.818 131 S HN 0.734 nan 8.310 nan 0.000 0.472 132 E N 1.180 121.431 120.200 0.085 0.000 2.106 132 E HA -0.078 4.273 4.350 0.001 0.000 0.192 132 E C 2.225 178.872 176.600 0.078 0.000 0.984 132 E CA 1.219 57.656 56.400 0.062 0.000 0.806 132 E CB -0.135 29.590 29.700 0.041 0.000 0.750 132 E HN 0.696 nan 8.360 nan 0.000 0.458 133 E N 0.021 120.282 120.200 0.101 0.000 2.150 133 E HA -0.164 4.187 4.350 0.001 0.000 0.193 133 E C 1.739 178.437 176.600 0.164 0.000 0.985 133 E CA 0.557 57.023 56.400 0.109 0.000 0.814 133 E CB -0.070 29.689 29.700 0.099 0.000 0.752 133 E HN 0.177 nan 8.360 nan 0.000 0.466 134 F N 1.689 121.660 119.950 0.035 0.000 2.084 134 F HA -0.167 4.360 4.527 -0.000 0.000 0.296 134 F C 2.248 178.084 175.800 0.060 0.000 1.111 134 F CA 1.591 59.617 58.000 0.042 0.000 1.224 134 F CB -0.736 38.285 39.000 0.035 0.000 0.991 134 F HN -0.151 nan 8.300 nan 0.000 0.471 135 T N 0.960 115.427 114.554 -0.145 0.000 2.720 135 T HA -0.167 4.183 4.350 0.001 0.000 0.268 135 T C 2.233 176.903 174.700 -0.050 0.000 1.037 135 T CA 1.600 63.574 62.100 -0.211 0.000 1.144 135 T CB -0.902 67.895 68.868 -0.119 0.000 0.864 135 T HN 0.366 nan 8.240 nan 0.000 0.444 136 A N 1.450 124.272 122.820 0.004 0.000 1.933 136 A HA -0.109 4.211 4.320 0.001 0.000 0.218 136 A C 2.192 179.789 177.584 0.023 0.000 1.175 136 A CA 1.987 54.043 52.037 0.032 0.000 0.628 136 A CB -0.494 18.530 19.000 0.040 0.000 0.814 136 A HN 0.358 nan 8.150 nan 0.000 0.444 137 K N 0.164 120.573 120.400 0.016 0.000 2.057 137 K HA -0.020 4.301 4.320 0.001 0.000 0.207 137 K C 1.733 178.328 176.600 -0.008 0.000 1.049 137 K CA 1.475 57.776 56.287 0.025 0.000 0.931 137 K CB -0.613 31.932 32.500 0.074 0.000 0.714 137 K HN 0.473 nan 8.250 nan 0.000 0.440 138 L N 0.823 122.001 121.223 -0.074 0.000 2.046 138 L HA -0.176 4.165 4.340 0.001 0.000 0.208 138 L C 2.622 179.472 176.870 -0.034 0.000 1.077 138 L CA 1.383 56.179 54.840 -0.074 0.000 0.747 138 L CB -0.619 41.358 42.059 -0.137 0.000 0.896 138 L HN 0.227 nan 8.230 nan 0.000 0.432 139 K N 0.983 121.380 120.400 -0.005 0.000 2.097 139 K HA -0.136 4.185 4.320 0.001 0.000 0.206 139 K C 1.904 178.555 176.600 0.085 0.000 1.049 139 K CA 1.687 57.973 56.287 -0.001 0.000 0.933 139 K CB -0.468 32.046 32.500 0.024 0.000 0.717 139 K HN 0.320 nan 8.250 nan 0.000 0.442 140 G N 0.920 109.758 108.800 0.064 0.000 2.471 140 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 140 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 140 G C 1.040 175.948 174.900 0.012 0.000 1.125 140 G CA 0.218 45.362 45.100 0.074 0.000 0.775 140 G HN 0.326 nan 8.290 nan 0.000 0.548 141 E N 0.405 120.593 120.200 -0.020 0.000 2.437 141 E HA 0.081 4.432 4.350 0.001 0.000 0.195 141 E C 1.566 178.087 176.600 -0.131 0.000 1.029 141 E CA -0.134 56.212 56.400 -0.091 0.000 0.948 141 E CB 0.046 29.718 29.700 -0.047 0.000 1.082 141 E HN 0.837 nan 8.360 nan 0.000 0.456 142 H N -1.421 117.610 119.070 -0.065 0.000 2.460 142 H HA -0.053 4.503 4.556 0.001 0.000 0.297 142 H C 1.623 176.916 175.328 -0.059 0.000 1.103 142 H CA 1.846 57.845 56.048 -0.082 0.000 1.292 142 H CB -0.386 29.318 29.762 -0.096 0.000 1.376 142 H HN -0.127 nan 8.280 nan 0.000 0.531 143 T N 0.233 114.422 114.554 -0.608 0.000 2.777 143 T HA -0.123 4.228 4.350 0.001 0.000 0.266 143 T C 1.205 175.820 174.700 -0.142 0.000 1.040 143 T CA 1.559 63.467 62.100 -0.322 0.000 1.141 143 T CB -0.191 68.469 68.868 -0.346 0.000 0.868 143 T HN 0.477 nan 8.240 nan 0.000 0.444 144 D N 0.353 120.673 120.400 -0.134 0.000 2.305 144 D HA 0.169 4.810 4.640 0.001 0.000 0.206 144 D C 1.755 178.024 176.300 -0.052 0.000 0.974 144 D CA 0.459 54.413 54.000 -0.077 0.000 0.871 144 D CB 0.157 40.916 40.800 -0.068 0.000 0.947 144 D HN 0.330 nan 8.370 nan 0.000 0.516 145 L N -0.543 120.649 121.223 -0.051 0.000 2.609 145 L HA 0.290 4.631 4.340 0.001 0.000 0.230 145 L C 1.408 178.264 176.870 -0.024 0.000 1.087 145 L CA 0.027 54.849 54.840 -0.030 0.000 0.874 145 L CB 0.575 42.617 42.059 -0.029 0.000 1.114 145 L HN -0.109 nan 8.230 nan 0.000 0.488 146 G N 2.159 110.950 108.800 -0.014 0.000 3.714 146 G HA2 0.394 4.355 3.960 0.001 0.000 0.276 146 G HA3 0.394 4.355 3.960 0.001 0.000 0.276 146 G C -0.195 174.707 174.900 0.004 0.000 1.058 146 G CA -0.065 45.033 45.100 -0.004 0.000 1.700 146 G HN 0.295 nan 8.290 nan 0.000 0.605 147 K N -0.770 119.630 120.400 0.000 0.000 2.642 147 K HA 0.268 4.589 4.320 0.001 0.000 0.290 147 K C 0.294 176.906 176.600 0.020 0.000 1.006 147 K CA -0.803 55.489 56.287 0.009 0.000 0.869 147 K CB 0.832 33.336 32.500 0.006 0.000 1.499 147 K HN 0.075 nan 8.250 nan 0.000 0.403 148 E N 0.442 120.665 120.200 0.038 0.000 2.152 148 E HA -0.025 4.326 4.350 0.001 0.000 0.192 148 E C 1.044 177.704 176.600 0.100 0.000 0.983 148 E CA 1.449 57.890 56.400 0.070 0.000 0.818 148 E CB -0.319 29.429 29.700 0.079 0.000 0.758 148 E HN 0.721 nan 8.360 nan 0.000 0.467 149 G N 1.441 110.278 108.800 0.061 0.000 3.530 149 G HA2 0.267 4.228 3.960 0.001 0.000 0.269 149 G HA3 0.267 4.228 3.960 0.001 0.000 0.269 149 G C -0.252 174.609 174.900 -0.066 0.000 1.314 149 G CA -0.499 44.587 45.100 -0.023 0.000 1.441 149 G HN 0.108 nan 8.290 nan 0.000 0.595 150 V N 2.079 121.974 119.914 -0.032 0.000 2.529 150 V HA 0.150 4.271 4.120 0.001 0.000 0.292 150 V C 1.294 177.354 176.094 -0.056 0.000 1.028 150 V CA -0.152 62.128 62.300 -0.033 0.000 1.074 150 V CB 0.340 32.158 31.823 -0.008 0.000 0.958 150 V HN 0.577 nan 8.190 nan 0.000 0.481 151 T N 1.127 115.646 114.554 -0.059 0.000 2.898 151 T HA 0.092 4.443 4.350 0.001 0.000 0.301 151 T C 0.838 175.515 174.700 -0.038 0.000 1.049 151 T CA -0.587 61.475 62.100 -0.064 0.000 1.095 151 T CB 0.770 69.605 68.868 -0.055 0.000 0.976 151 T HN 0.625 nan 8.240 nan 0.000 0.539 152 D N 1.080 121.460 120.400 -0.035 0.000 2.149 152 D HA -0.099 4.542 4.640 0.001 0.000 0.198 152 D C 1.588 177.881 176.300 -0.012 0.000 0.990 152 D CA 1.138 55.128 54.000 -0.016 0.000 0.839 152 D CB -0.220 40.572 40.800 -0.013 0.000 0.948 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 D N 0.345 120.735 120.400 -0.017 0.000 2.097 153 D HA -0.094 4.547 4.640 0.001 0.000 0.195 153 D C 1.729 178.024 176.300 -0.008 0.000 0.989 153 D CA 0.723 54.715 54.000 -0.012 0.000 0.827 153 D CB -0.252 40.539 40.800 -0.016 0.000 0.966 153 D HN 0.113 nan 8.370 nan 0.000 0.456 154 N N 0.420 119.113 118.700 -0.012 0.000 2.270 154 N HA -0.022 4.719 4.740 0.001 0.000 0.181 154 N C 1.684 177.196 175.510 0.004 0.000 1.016 154 N CA 0.877 53.923 53.050 -0.007 0.000 0.870 154 N CB -0.197 38.280 38.487 -0.017 0.000 0.979 154 N HN 0.087 nan 8.380 nan 0.000 0.431 155 A N 1.527 124.350 122.820 0.005 0.000 1.933 155 A HA -0.129 4.192 4.320 0.001 0.000 0.218 155 A C 2.093 179.693 177.584 0.027 0.000 1.175 155 A CA 1.315 53.363 52.037 0.019 0.000 0.628 155 A CB -0.294 18.716 19.000 0.016 0.000 0.814 155 A HN 0.235 nan 8.150 nan 0.000 0.444 156 K N -0.231 120.179 120.400 0.016 0.000 2.217 156 K HA -0.065 4.256 4.320 0.001 0.000 0.202 156 K C 1.780 178.392 176.600 0.020 0.000 1.051 156 K CA 1.294 57.590 56.287 0.014 0.000 0.952 156 K CB -0.099 32.403 32.500 0.003 0.000 0.736 156 K HN 0.421 nan 8.250 nan 0.000 0.453 157 K N 0.267 120.680 120.400 0.021 0.000 2.365 157 K HA -0.029 4.292 4.320 0.001 0.000 0.199 157 K C 1.902 178.535 176.600 0.054 0.000 1.045 157 K CA 0.898 57.202 56.287 0.028 0.000 0.962 157 K CB 0.143 32.654 32.500 0.018 0.000 0.759 157 K HN 0.108 nan 8.250 nan 0.000 0.469 158 A N 1.248 124.109 122.820 0.068 0.000 1.901 158 A HA 0.068 4.389 4.320 0.001 0.000 0.210 158 A C 1.811 179.510 177.584 0.191 0.000 1.208 158 A CA 0.607 52.716 52.037 0.121 0.000 0.644 158 A CB -0.049 19.006 19.000 0.091 0.000 0.863 158 A HN 0.361 nan 8.150 nan 0.000 0.454 159 I N -3.388 117.259 120.570 0.127 0.000 4.102 159 I HA 0.458 4.629 4.170 0.001 0.000 0.325 159 I C -0.289 175.840 176.117 0.021 0.000 1.471 159 I CA -0.360 61.009 61.300 0.116 0.000 1.133 159 I CB 0.828 38.915 38.000 0.145 0.000 1.184 159 I HN 0.060 nan 8.210 nan 0.000 0.451 160 L N 3.418 124.643 121.223 0.004 0.000 2.321 160 L HA 0.378 4.719 4.340 0.001 0.000 0.272 160 L C 1.504 178.343 176.870 -0.051 0.000 1.050 160 L CA -0.219 54.602 54.840 -0.032 0.000 0.893 160 L CB 0.826 42.873 42.059 -0.019 0.000 1.272 160 L HN 0.296 nan 8.230 nan 0.000 0.435 161 K N 0.583 120.924 120.400 -0.098 0.000 2.442 161 K HA -0.118 4.203 4.320 0.001 0.000 0.199 161 K C 0.661 177.212 176.600 -0.080 0.000 1.044 161 K CA 1.648 57.870 56.287 -0.109 0.000 0.941 161 K CB -0.416 31.967 32.500 -0.194 0.000 0.759 161 K HN 0.672 nan 8.250 nan 0.000 0.472 162 T N -2.675 111.836 114.554 -0.073 0.000 3.069 162 T HA 0.084 4.435 4.350 0.001 0.000 0.252 162 T C 0.310 174.992 174.700 -0.031 0.000 1.053 162 T CA -0.630 61.439 62.100 -0.051 0.000 0.964 162 T CB -0.217 68.618 68.868 -0.055 0.000 1.005 162 T HN 0.111 nan 8.240 nan 0.000 0.532 163 N N 3.242 121.926 118.700 -0.026 0.000 2.453 163 N HA 0.078 4.818 4.740 0.001 0.000 0.253 163 N C 1.471 176.975 175.510 -0.009 0.000 1.252 163 N CA 0.055 53.096 53.050 -0.015 0.000 0.917 163 N CB 0.669 39.151 38.487 -0.009 0.000 1.117 163 N HN 0.329 nan 8.380 nan 0.000 0.442 164 N N 1.088 119.784 118.700 -0.007 0.000 2.142 164 N HA -0.178 4.563 4.740 0.001 0.000 0.186 164 N C -0.388 175.121 175.510 -0.001 0.000 1.023 164 N CA 1.185 54.233 53.050 -0.004 0.000 0.852 164 N CB -0.329 38.156 38.487 -0.004 0.000 0.998 164 N HN 0.560 nan 8.380 nan 0.000 0.424 165 D N 0.411 120.811 120.400 0.000 0.000 2.329 165 D HA 0.234 4.875 4.640 0.001 0.000 0.232 165 D C -0.574 175.732 176.300 0.009 0.000 1.088 165 D CA -0.300 53.702 54.000 0.004 0.000 0.835 165 D CB 1.005 41.806 40.800 0.002 0.000 1.078 165 D HN 0.157 nan 8.370 nan 0.000 0.495 166 K N 1.804 122.212 120.400 0.014 0.000 2.618 166 K HA 0.076 4.396 4.320 0.001 0.000 0.207 166 K C 1.196 177.817 176.600 0.035 0.000 1.058 166 K CA -0.063 56.238 56.287 0.023 0.000 1.086 166 K CB 0.654 33.165 32.500 0.018 0.000 0.827 166 K HN 0.355 nan 8.250 nan 0.000 0.481 167 T N -1.433 113.137 114.554 0.027 0.000 3.163 167 T HA 0.043 4.394 4.350 0.001 0.000 0.260 167 T C 1.087 175.807 174.700 0.033 0.000 1.156 167 T CA 0.468 62.584 62.100 0.028 0.000 1.072 167 T CB -0.115 68.762 68.868 0.015 0.000 0.937 167 T HN 0.069 nan 8.240 nan 0.000 0.528 168 K N 0.095 120.521 120.400 0.044 0.000 2.564 168 K HA 0.453 4.774 4.320 0.001 0.000 0.205 168 K C 1.178 177.829 176.600 0.085 0.000 1.053 168 K CA 0.136 56.450 56.287 0.045 0.000 1.072 168 K CB 0.937 33.453 32.500 0.026 0.000 0.822 168 K HN 0.405 nan 8.250 nan 0.000 0.497 169 G N 0.487 109.365 108.800 0.130 0.000 2.624 169 G HA2 -0.221 3.740 3.960 0.001 0.000 0.190 169 G HA3 -0.221 3.740 3.960 0.001 0.000 0.190 169 G C 1.031 176.108 174.900 0.295 0.000 1.008 169 G CA 0.017 45.272 45.100 0.259 0.000 0.731 169 G HN 0.226 nan 8.290 nan 0.000 0.478 170 A N 0.654 123.569 122.820 0.157 0.000 2.019 170 A HA 0.100 4.421 4.320 0.001 0.000 0.219 170 A C 1.880 179.477 177.584 0.021 0.000 1.164 170 A CA 2.382 54.458 52.037 0.065 0.000 0.644 170 A CB -0.400 18.620 19.000 0.034 0.000 0.805 170 A HN 0.404 nan 8.150 nan 0.000 0.449 171 D N -0.299 120.131 120.400 0.050 0.000 2.117 171 D HA -0.126 4.515 4.640 0.001 0.000 0.198 171 D C 1.750 178.071 176.300 0.035 0.000 0.982 171 D CA 1.419 55.440 54.000 0.035 0.000 0.828 171 D CB -0.011 40.815 40.800 0.044 0.000 0.967 171 D HN 0.423 nan 8.370 nan 0.000 0.464 172 E N 0.142 120.391 120.200 0.082 0.000 2.106 172 E HA -0.089 4.261 4.350 0.001 0.000 0.192 172 E C 1.882 178.447 176.600 -0.058 0.000 0.984 172 E CA 0.195 56.652 56.400 0.095 0.000 0.806 172 E CB -0.359 29.496 29.700 0.259 0.000 0.750 172 E HN 0.208 nan 8.360 nan 0.000 0.458 173 L N 1.266 122.344 121.223 -0.241 0.000 2.042 173 L HA -0.188 4.153 4.340 0.001 0.000 0.210 173 L C 2.126 178.854 176.870 -0.237 0.000 1.076 173 L CA 2.012 56.487 54.840 -0.608 0.000 0.749 173 L CB -0.422 41.249 42.059 -0.647 0.000 0.893 173 L HN 0.163 nan 8.230 nan 0.000 0.432 174 E N -0.694 119.443 120.200 -0.105 0.000 2.106 174 E HA -0.240 4.110 4.350 0.001 0.000 0.192 174 E C 2.122 178.762 176.600 0.066 0.000 0.984 174 E CA 1.095 57.498 56.400 0.005 0.000 0.806 174 E CB -0.009 29.693 29.700 0.003 0.000 0.750 174 E HN 0.527 nan 8.360 nan 0.000 0.458 175 K N 0.221 120.633 120.400 0.020 0.000 2.057 175 K HA -0.163 4.158 4.320 0.001 0.000 0.207 175 K C 2.262 178.871 176.600 0.015 0.000 1.049 175 K CA 1.088 57.390 56.287 0.024 0.000 0.931 175 K CB -0.194 32.319 32.500 0.022 0.000 0.714 175 K HN 0.145 nan 8.250 nan 0.000 0.440 176 L N 0.731 121.951 121.223 -0.005 0.000 2.046 176 L HA -0.135 4.206 4.340 0.001 0.000 0.208 176 L C 2.035 178.912 176.870 0.012 0.000 1.077 176 L CA 1.495 56.328 54.840 -0.012 0.000 0.747 176 L CB -0.634 41.389 42.059 -0.060 0.000 0.896 176 L HN 0.071 nan 8.230 nan 0.000 0.432 177 F N 0.891 120.772 119.950 -0.115 0.000 2.095 177 F HA -0.228 4.299 4.527 0.000 0.000 0.298 177 F C 2.337 178.103 175.800 -0.057 0.000 1.104 177 F CA 2.241 60.188 58.000 -0.089 0.000 1.232 177 F CB -0.390 38.551 39.000 -0.098 0.000 0.987 177 F HN 0.262 nan 8.300 nan 0.000 0.475 178 E N -0.508 119.633 120.200 -0.099 0.000 2.077 178 E HA -0.171 4.180 4.350 0.001 0.000 0.193 178 E C 2.365 178.866 176.600 -0.165 0.000 0.989 178 E CA 1.383 57.675 56.400 -0.180 0.000 0.800 178 E CB -0.303 29.376 29.700 -0.034 0.000 0.746 178 E HN 0.340 nan 8.360 nan 0.000 0.452 179 S N 0.468 116.109 115.700 -0.097 0.000 2.382 179 S HA -0.118 4.353 4.470 0.001 0.000 0.228 179 S C 2.165 176.705 174.600 -0.100 0.000 1.027 179 S CA 0.794 58.948 58.200 -0.076 0.000 0.991 179 S CB -0.052 63.125 63.200 -0.038 0.000 0.823 179 S HN 0.063 nan 8.310 nan 0.000 0.469 180 V N 1.688 121.525 119.914 -0.129 0.000 2.548 180 V HA -0.107 4.014 4.120 0.001 0.000 0.249 180 V C 2.225 178.211 176.094 -0.179 0.000 1.055 180 V CA 1.405 63.628 62.300 -0.129 0.000 1.065 180 V CB -0.452 31.306 31.823 -0.108 0.000 0.681 180 V HN 0.404 nan 8.190 nan 0.000 0.462 181 K N 0.142 120.368 120.400 -0.290 0.000 2.097 181 K HA -0.134 4.187 4.320 0.001 0.000 0.205 181 K C 2.029 178.529 176.600 -0.166 0.000 1.050 181 K CA 1.339 57.455 56.287 -0.284 0.000 0.938 181 K CB -0.220 32.027 32.500 -0.422 0.000 0.718 181 K HN 0.428 nan 8.250 nan 0.000 0.442 182 N N 1.256 119.873 118.700 -0.138 0.000 2.188 182 N HA -0.155 4.586 4.740 0.001 0.000 0.184 182 N C 1.735 177.203 175.510 -0.070 0.000 1.018 182 N CA 0.797 53.794 53.050 -0.088 0.000 0.858 182 N CB -0.215 38.230 38.487 -0.070 0.000 0.989 182 N HN 0.082 nan 8.380 nan 0.000 0.426 183 L N 0.634 121.813 121.223 -0.073 0.000 2.056 183 L HA 0.008 4.348 4.340 0.001 0.000 0.207 183 L C 2.325 179.164 176.870 -0.052 0.000 1.078 183 L CA 1.481 56.289 54.840 -0.054 0.000 0.749 183 L CB -1.026 41.004 42.059 -0.049 0.000 0.901 183 L HN 0.040 nan 8.230 nan 0.000 0.433 184 S N -0.772 114.887 115.700 -0.068 0.000 2.368 184 S HA -0.216 4.255 4.470 0.001 0.000 0.225 184 S C 2.087 176.657 174.600 -0.050 0.000 1.030 184 S CA 1.503 59.668 58.200 -0.059 0.000 0.999 184 S CB -0.217 62.937 63.200 -0.077 0.000 0.844 184 S HN 0.546 nan 8.310 nan 0.000 0.459 185 K N 0.759 121.124 120.400 -0.057 0.000 2.026 185 K HA -0.012 4.309 4.320 0.001 0.000 0.208 185 K C 2.472 179.052 176.600 -0.034 0.000 1.048 185 K CA 1.221 57.481 56.287 -0.045 0.000 0.929 185 K CB -0.453 32.018 32.500 -0.049 0.000 0.713 185 K HN 0.444 nan 8.250 nan 0.000 0.439 186 A N 1.572 124.371 122.820 -0.034 0.000 1.902 186 A HA -0.141 4.180 4.320 0.001 0.000 0.217 186 A C 2.381 179.952 177.584 -0.023 0.000 1.181 186 A CA 1.944 53.965 52.037 -0.026 0.000 0.623 186 A CB -0.705 18.279 19.000 -0.026 0.000 0.818 186 A HN 0.351 nan 8.150 nan 0.000 0.443 187 A N -0.035 122.771 122.820 -0.024 0.000 1.902 187 A HA -0.156 4.165 4.320 0.001 0.000 0.217 187 A C 2.072 179.645 177.584 -0.018 0.000 1.181 187 A CA 2.373 54.398 52.037 -0.020 0.000 0.623 187 A CB -0.452 18.536 19.000 -0.021 0.000 0.818 187 A HN 0.499 nan 8.150 nan 0.000 0.443 188 K N 0.455 120.843 120.400 -0.021 0.000 2.063 188 K HA -0.186 4.135 4.320 0.001 0.000 0.208 188 K C 1.759 178.350 176.600 -0.015 0.000 1.048 188 K CA 2.175 58.451 56.287 -0.018 0.000 0.928 188 K CB -0.364 32.124 32.500 -0.020 0.000 0.713 188 K HN 0.634 nan 8.250 nan 0.000 0.442 189 E N -0.068 120.122 120.200 -0.016 0.000 2.077 189 E HA -0.195 4.156 4.350 0.001 0.000 0.193 189 E C 2.046 178.640 176.600 -0.012 0.000 0.989 189 E CA 1.457 57.849 56.400 -0.014 0.000 0.800 189 E CB -0.217 29.474 29.700 -0.015 0.000 0.746 189 E HN 0.400 nan 8.360 nan 0.000 0.452 190 M N 0.778 120.371 119.600 -0.012 0.000 2.149 190 M HA -0.175 4.306 4.480 0.001 0.000 0.261 190 M C 2.208 178.502 176.300 -0.009 0.000 1.064 190 M CA 1.206 56.500 55.300 -0.010 0.000 1.102 190 M CB 0.056 32.649 32.600 -0.011 0.000 1.369 190 M HN 0.185 nan 8.290 nan 0.000 0.408 191 L N -0.060 121.158 121.223 -0.009 0.000 2.044 191 L HA -0.068 4.273 4.340 0.001 0.000 0.205 191 L C 2.098 178.964 176.870 -0.007 0.000 1.075 191 L CA 2.063 56.898 54.840 -0.008 0.000 0.747 191 L CB -1.121 40.933 42.059 -0.008 0.000 0.903 191 L HN 0.241 nan 8.230 nan 0.000 0.435 192 T N 0.288 114.837 114.554 -0.008 0.000 2.833 192 T HA -0.126 4.225 4.350 0.001 0.000 0.269 192 T C 1.719 176.415 174.700 -0.006 0.000 1.054 192 T CA 1.487 63.582 62.100 -0.007 0.000 1.135 192 T CB -0.332 68.531 68.868 -0.008 0.000 0.869 192 T HN 0.378 nan 8.240 nan 0.000 0.466 193 N N 1.300 119.996 118.700 -0.007 0.000 2.135 193 N HA -0.064 4.677 4.740 0.001 0.000 0.186 193 N C 2.330 177.836 175.510 -0.005 0.000 1.027 193 N CA 1.543 54.589 53.050 -0.006 0.000 0.849 193 N CB -0.515 37.968 38.487 -0.006 0.000 1.002 193 N HN 0.531 nan 8.380 nan 0.000 0.425 194 S N 0.420 116.117 115.700 -0.005 0.000 2.400 194 S HA -0.070 4.401 4.470 0.001 0.000 0.232 194 S C 2.129 176.727 174.600 -0.004 0.000 1.025 194 S CA 1.019 59.216 58.200 -0.005 0.000 0.993 194 S CB -0.699 62.498 63.200 -0.005 0.000 0.808 194 S HN 0.040 nan 8.310 nan 0.000 0.478 195 V N 1.951 121.863 119.914 -0.004 0.000 2.591 195 V HA -0.020 4.101 4.120 0.001 0.000 0.249 195 V C 2.537 178.629 176.094 -0.004 0.000 1.053 195 V CA 1.555 63.852 62.300 -0.004 0.000 1.068 195 V CB -0.592 31.228 31.823 -0.004 0.000 0.689 195 V HN 0.492 nan 8.190 nan 0.000 0.462 196 K N 0.102 120.500 120.400 -0.004 0.000 2.211 196 K HA -0.136 4.184 4.320 0.001 0.000 0.203 196 K C 1.895 178.493 176.600 -0.003 0.000 1.050 196 K CA 1.058 57.343 56.287 -0.004 0.000 0.945 196 K CB -0.121 32.376 32.500 -0.004 0.000 0.732 196 K HN 0.564 nan 8.250 nan 0.000 0.451 197 E N 0.870 121.068 120.200 -0.003 0.000 2.401 197 E HA -0.154 4.197 4.350 0.001 0.000 0.199 197 E C 1.697 178.295 176.600 -0.003 0.000 1.023 197 E CA 0.552 56.950 56.400 -0.003 0.000 0.859 197 E CB -0.083 29.615 29.700 -0.003 0.000 0.780 197 E HN 0.315 nan 8.360 nan 0.000 0.523 198 L N 0.180 121.401 121.223 -0.003 0.000 2.095 198 L HA -0.067 4.274 4.340 0.001 0.000 0.204 198 L C 2.289 179.158 176.870 -0.002 0.000 1.080 198 L CA 1.425 56.264 54.840 -0.002 0.000 0.759 198 L CB -0.231 41.827 42.059 -0.002 0.000 0.914 198 L HN 0.193 nan 8.230 nan 0.000 0.439 199 T N -4.566 109.987 114.554 -0.002 0.000 3.215 199 T HA 0.330 4.681 4.350 0.001 0.000 0.271 199 T C 0.198 174.897 174.700 -0.002 0.000 1.012 199 T CA -0.349 61.750 62.100 -0.002 0.000 0.899 199 T CB 0.260 69.127 68.868 -0.002 0.000 1.089 199 T HN 0.034 nan 8.240 nan 0.000 0.552 200 S N 1.572 117.270 115.700 -0.002 0.000 2.537 200 S HA 0.600 5.071 4.470 0.001 0.000 0.271 200 S C -2.804 171.794 174.600 -0.002 0.000 1.148 200 S CA -0.988 57.210 58.200 -0.002 0.000 0.868 200 S CB 1.776 64.975 63.200 -0.003 0.000 1.115 200 S HN 0.128 nan 8.310 nan 0.000 0.461 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 201 P CB 0.000 31.699 31.700 -0.002 0.000 0.726