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 3gh8_1_E DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV H 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.644 174.600 0.073 0.000 1.055 66 S CA 0.000 58.230 58.200 0.051 0.000 1.107 66 S CB 0.000 63.224 63.200 0.040 0.000 0.593 67 V N 4.511 124.462 119.914 0.061 0.000 3.914 67 V HA -0.152 3.967 4.120 -0.000 0.000 0.523 67 V C 0.637 176.796 176.094 0.108 0.000 0.683 67 V CA 1.294 63.627 62.300 0.055 0.000 2.047 67 V CB -1.569 30.265 31.823 0.019 0.000 2.437 67 V HN 0.982 nan 8.190 nan 0.000 0.515 68 E N 5.997 126.246 120.200 0.082 0.000 2.421 68 E HA 0.264 4.614 4.350 -0.000 0.000 0.253 68 E C -0.038 176.638 176.600 0.127 0.000 1.277 68 E CA -0.583 55.898 56.400 0.135 0.000 0.968 68 E CB 0.769 30.515 29.700 0.075 0.000 1.040 68 E HN 0.788 nan 8.360 nan 0.000 0.512 69 H N 0.763 119.835 119.070 0.003 0.000 2.541 69 H HA 0.227 4.783 4.556 -0.001 0.000 0.246 69 H C -0.156 175.181 175.328 0.014 0.000 1.341 69 H CA -0.619 55.430 56.048 0.002 0.000 1.469 69 H CB 0.267 30.026 29.762 -0.004 0.000 1.472 69 H HN 0.476 nan 8.280 nan 0.000 0.503 70 I N 0.362 120.961 120.570 0.048 0.000 3.246 70 I HA 0.271 4.441 4.170 -0.000 0.000 0.280 70 I C -2.009 174.159 176.117 0.084 0.000 1.239 70 I CA -1.607 59.728 61.300 0.057 0.000 1.336 70 I CB -0.217 37.804 38.000 0.035 0.000 1.383 70 I HN 0.151 nan 8.210 nan 0.000 0.617 71 P HA 0.293 nan 4.420 nan 0.000 0.278 71 P C -1.294 176.104 177.300 0.163 0.000 1.258 71 P CA -0.272 62.894 63.100 0.110 0.000 0.811 71 P CB 0.412 32.155 31.700 0.072 0.000 1.063 72 F N 1.210 121.163 119.950 0.004 0.000 2.388 72 F HA 0.439 4.965 4.527 -0.001 0.000 0.358 72 F C 0.258 176.072 175.800 0.023 0.000 1.122 72 F CA -0.471 57.532 58.000 0.005 0.000 1.056 72 F CB 0.694 39.689 39.000 -0.007 0.000 1.155 72 F HN 0.315 nan 8.300 nan 0.000 0.461 73 S N 4.671 120.122 115.700 -0.415 0.000 2.646 73 S HA 0.585 5.054 4.470 -0.000 0.000 0.276 73 S C -0.998 173.148 174.600 -0.757 0.000 1.222 73 S CA -0.264 57.692 58.200 -0.406 0.000 1.014 73 S CB 1.327 64.385 63.200 -0.236 0.000 0.991 73 S HN 0.963 nan 8.310 nan 0.000 0.533 74 H N -0.599 118.129 119.070 -0.570 0.000 3.085 74 H HA 0.458 5.014 4.556 -0.001 0.000 0.356 74 H C -1.363 173.788 175.328 -0.295 0.000 1.178 74 H CA -0.383 55.347 56.048 -0.530 0.000 1.214 74 H CB 1.392 30.851 29.762 -0.505 0.000 1.881 74 H HN 0.678 nan 8.280 nan 0.000 0.538 75 T N 4.372 118.391 114.554 -0.893 0.000 2.771 75 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 75 T C 0.148 174.143 174.700 -1.175 0.000 0.954 75 T CA -0.632 60.982 62.100 -0.810 0.000 1.045 75 T CB 0.661 69.211 68.868 -0.530 0.000 0.917 75 T HN 0.514 nan 8.240 nan 0.000 0.484 76 R N 1.643 121.666 120.500 -0.795 0.000 2.720 76 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 76 R C -1.364 174.572 176.300 -0.608 0.000 0.991 76 R CA -0.753 54.988 56.100 -0.599 0.000 1.010 76 R CB 0.966 31.129 30.300 -0.229 0.000 1.141 76 R HN 0.666 nan 8.270 nan 0.000 0.494 77 Y N 1.511 121.781 120.300 -0.050 0.000 2.446 77 Y HA 0.409 4.958 4.550 -0.001 0.000 0.345 77 Y C -1.883 174.011 175.900 -0.010 0.000 0.984 77 Y CA -2.806 55.273 58.100 -0.034 0.000 1.058 77 Y CB 1.192 39.633 38.460 -0.031 0.000 1.220 77 Y HN 0.534 nan 8.280 nan 0.000 0.455 78 P HA -0.060 nan 4.420 nan 0.000 0.266 78 P C 0.557 177.913 177.300 0.093 0.000 1.180 78 P CA 0.389 63.540 63.100 0.085 0.000 0.765 78 P CB 0.801 32.539 31.700 0.064 0.000 0.806 79 E N 1.099 121.339 120.200 0.067 0.000 2.114 79 E HA -0.333 4.017 4.350 -0.000 0.000 0.199 79 E C 1.665 178.298 176.600 0.055 0.000 1.008 79 E CA 1.460 57.897 56.400 0.061 0.000 0.810 79 E CB -0.040 29.686 29.700 0.044 0.000 0.739 79 E HN 0.447 nan 8.360 nan 0.000 0.456 80 Q N 0.923 120.749 119.800 0.043 0.000 2.124 80 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 80 Q C 1.747 177.764 176.000 0.028 0.000 0.977 80 Q CA 1.635 57.456 55.803 0.031 0.000 0.850 80 Q CB -0.044 28.707 28.738 0.023 0.000 0.901 80 Q HN 0.299 nan 8.270 nan 0.000 0.429 81 E N -0.739 119.483 120.200 0.037 0.000 2.028 81 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 81 E C 1.926 178.528 176.600 0.004 0.000 0.988 81 E CA 1.113 57.515 56.400 0.004 0.000 0.799 81 E CB -0.135 29.565 29.700 -0.000 0.000 0.755 81 E HN 0.409 nan 8.360 nan 0.000 0.447 82 M N 0.165 119.816 119.600 0.084 0.000 2.116 82 M HA -0.271 4.209 4.480 -0.000 0.000 0.255 82 M C 2.348 178.685 176.300 0.060 0.000 1.075 82 M CA 1.724 57.091 55.300 0.111 0.000 1.087 82 M CB -0.210 32.472 32.600 0.138 0.000 1.340 82 M HN 0.053 nan 8.290 nan 0.000 0.402 83 R N -1.094 119.434 120.500 0.047 0.000 2.148 83 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 83 R C 2.002 178.324 176.300 0.036 0.000 1.088 83 R CA 1.049 57.173 56.100 0.040 0.000 0.985 83 R CB -0.152 30.168 30.300 0.034 0.000 0.880 83 R HN 0.298 nan 8.270 nan 0.000 0.451 84 M N 0.297 119.907 119.600 0.017 0.000 2.115 84 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 84 M C 1.923 178.231 176.300 0.014 0.000 1.079 84 M CA 1.626 56.932 55.300 0.011 0.000 1.143 84 M CB -0.160 32.432 32.600 -0.013 0.000 1.332 84 M HN -0.123 nan 8.290 nan 0.000 0.421 85 R N -0.644 119.838 120.500 -0.030 0.000 2.139 85 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 85 R C 2.284 178.619 176.300 0.057 0.000 1.145 85 R CA 1.739 57.817 56.100 -0.037 0.000 0.976 85 R CB -0.797 29.410 30.300 -0.155 0.000 0.866 85 R HN 0.586 nan 8.270 nan 0.000 0.449 86 S N 0.143 115.889 115.700 0.077 0.000 2.395 86 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 86 S C 1.968 176.679 174.600 0.184 0.000 1.027 86 S CA 0.327 58.611 58.200 0.140 0.000 0.965 86 S CB 0.063 63.325 63.200 0.103 0.000 0.812 86 S HN 0.230 nan 8.310 nan 0.000 0.482 87 Q N 1.031 120.914 119.800 0.139 0.000 2.050 87 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 87 Q C 2.199 178.317 176.000 0.196 0.000 0.980 87 Q CA 1.816 57.719 55.803 0.167 0.000 0.840 87 Q CB -0.229 28.573 28.738 0.107 0.000 0.898 87 Q HN 0.760 nan 8.270 nan 0.000 0.424 88 E N -0.299 119.990 120.200 0.148 0.000 2.028 88 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 88 E C 1.789 178.481 176.600 0.153 0.000 0.984 88 E CA 0.553 57.023 56.400 0.116 0.000 0.800 88 E CB -0.225 29.525 29.700 0.084 0.000 0.758 88 E HN 0.230 nan 8.360 nan 0.000 0.448 89 F N 0.737 120.707 119.950 0.033 0.000 2.043 89 F HA -0.379 4.147 4.527 -0.001 0.000 0.297 89 F C 2.500 178.336 175.800 0.059 0.000 1.118 89 F CA 1.891 59.913 58.000 0.037 0.000 1.202 89 F CB -0.301 38.730 39.000 0.051 0.000 0.965 89 F HN 0.106 nan 8.300 nan 0.000 0.482 90 Y N 1.324 121.669 120.300 0.074 0.000 2.114 90 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 90 Y C 2.271 178.125 175.900 -0.076 0.000 1.165 90 Y CA 2.315 60.390 58.100 -0.041 0.000 1.148 90 Y CB -1.015 37.456 38.460 0.018 0.000 0.972 90 Y HN 0.247 nan 8.280 nan 0.000 0.504 91 E N -0.104 119.920 120.200 -0.293 0.000 2.118 91 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 91 E C 2.129 178.529 176.600 -0.333 0.000 0.992 91 E CA 1.379 57.549 56.400 -0.383 0.000 0.804 91 E CB -0.331 29.303 29.700 -0.111 0.000 0.741 91 E HN 0.559 nan 8.360 nan 0.000 0.458 92 L N 0.343 121.420 121.223 -0.244 0.000 2.044 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 92 L C 2.068 178.765 176.870 -0.289 0.000 1.075 92 L CA 1.085 55.798 54.840 -0.212 0.000 0.747 92 L CB -0.039 41.932 42.059 -0.147 0.000 0.903 92 L HN 0.139 nan 8.230 nan 0.000 0.435 93 L N -0.237 120.740 121.223 -0.411 0.000 2.083 93 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 93 L C 2.152 178.855 176.870 -0.279 0.000 1.083 93 L CA 1.642 56.256 54.840 -0.377 0.000 0.752 93 L CB -0.803 40.983 42.059 -0.455 0.000 0.899 93 L HN 0.438 nan 8.230 nan 0.000 0.433 94 N N 0.558 119.032 118.700 -0.376 0.000 2.430 94 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 94 N C 1.486 176.869 175.510 -0.212 0.000 1.032 94 N CA 1.080 53.932 53.050 -0.331 0.000 0.893 94 N CB 0.080 38.195 38.487 -0.620 0.000 0.957 94 N HN 0.215 nan 8.380 nan 0.000 0.442 95 K N -0.310 119.972 120.400 -0.197 0.000 2.444 95 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 95 K C 0.258 176.801 176.600 -0.095 0.000 1.024 95 K CA -0.170 56.041 56.287 -0.127 0.000 1.077 95 K CB 0.278 32.711 32.500 -0.112 0.000 0.833 95 K HN 0.106 nan 8.250 nan 0.000 0.517 96 R N 1.986 122.421 120.500 -0.107 0.000 2.347 96 R HA 0.085 4.425 4.340 -0.000 0.000 0.304 96 R C -0.681 175.584 176.300 -0.058 0.000 1.072 96 R CA 0.022 56.073 56.100 -0.081 0.000 0.980 96 R CB 0.466 30.709 30.300 -0.094 0.000 0.986 96 R HN -0.110 nan 8.270 nan 0.000 0.448 97 R N 1.863 122.340 120.500 -0.039 0.000 2.803 97 R HA 0.277 4.617 4.340 -0.000 0.000 0.276 97 R C -0.652 175.633 176.300 -0.024 0.000 0.978 97 R CA -0.906 55.180 56.100 -0.023 0.000 0.939 97 R CB 2.132 32.429 30.300 -0.005 0.000 1.179 97 R HN 0.642 nan 8.270 nan 0.000 0.472 98 S N 0.647 116.333 115.700 -0.022 0.000 2.510 98 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 98 S C 0.177 174.758 174.600 -0.032 0.000 1.284 98 S CA -0.572 57.603 58.200 -0.042 0.000 1.059 98 S CB 0.675 63.848 63.200 -0.044 0.000 0.901 98 S HN 0.243 nan 8.310 nan 0.000 0.491 99 V N 4.793 124.673 119.914 -0.056 0.000 2.378 99 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 99 V C 0.853 176.865 176.094 -0.137 0.000 1.016 99 V CA -0.617 61.672 62.300 -0.019 0.000 0.840 99 V CB 1.393 33.237 31.823 0.034 0.000 0.994 99 V HN 0.861 nan 8.190 nan 0.000 0.431 100 R N 3.275 123.631 120.500 -0.241 0.000 2.317 100 R HA 0.259 4.599 4.340 -0.000 0.000 0.208 100 R C -0.752 175.160 176.300 -0.648 0.000 0.914 100 R CA 0.457 56.264 56.100 -0.488 0.000 1.060 100 R CB 0.200 30.158 30.300 -0.570 0.000 1.015 100 R HN 0.572 nan 8.270 nan 0.000 0.498 101 F N 0.736 120.735 119.950 0.082 0.000 2.532 101 F HA 0.423 4.949 4.527 -0.001 0.000 0.365 101 F C -0.293 175.549 175.800 0.069 0.000 1.112 101 F CA -0.856 57.196 58.000 0.086 0.000 1.082 101 F CB 0.863 39.895 39.000 0.053 0.000 1.319 101 F HN -0.246 nan 8.300 nan 0.000 0.457 102 I N 1.649 122.339 120.570 0.199 0.000 2.354 102 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 102 I C 0.544 176.748 176.117 0.146 0.000 0.989 102 I CA -0.623 60.762 61.300 0.143 0.000 1.188 102 I CB 1.836 39.886 38.000 0.084 0.000 1.342 102 I HN 0.529 nan 8.210 nan 0.000 0.457 103 S N 3.304 119.092 115.700 0.147 0.000 2.576 103 S HA 0.001 4.471 4.470 -0.000 0.000 0.272 103 S C 1.213 175.884 174.600 0.119 0.000 1.352 103 S CA 0.243 58.520 58.200 0.129 0.000 1.021 103 S CB 0.791 64.075 63.200 0.140 0.000 0.887 103 S HN 0.756 nan 8.310 nan 0.000 0.542 104 S N 1.849 117.596 115.700 0.078 0.000 2.556 104 S HA 0.177 4.647 4.470 -0.000 0.000 0.216 104 S C 0.483 175.089 174.600 0.010 0.000 0.970 104 S CA -0.344 57.884 58.200 0.045 0.000 0.912 104 S CB -0.312 62.899 63.200 0.019 0.000 0.790 104 S HN 0.799 nan 8.310 nan 0.000 0.504 105 E N 1.445 121.683 120.200 0.064 0.000 2.442 105 E HA -0.010 4.340 4.350 -0.000 0.000 0.262 105 E C -0.444 176.266 176.600 0.182 0.000 1.004 105 E CA 0.215 56.661 56.400 0.076 0.000 0.928 105 E CB 0.315 30.072 29.700 0.094 0.000 0.937 105 E HN 0.617 nan 8.360 nan 0.000 0.446 106 H N 0.001 119.165 119.070 0.156 0.000 2.757 106 H HA 0.156 4.712 4.556 -0.000 0.000 0.370 106 H C -0.099 175.347 175.328 0.197 0.000 1.172 106 H CA -0.506 55.625 56.048 0.139 0.000 1.426 106 H CB 0.924 30.740 29.762 0.090 0.000 1.438 106 H HN 0.230 nan 8.280 nan 0.000 0.612 107 V N 0.510 120.577 119.914 0.255 0.000 2.680 107 V HA 0.379 4.499 4.120 -0.000 0.000 0.309 107 V C -2.474 173.646 176.094 0.043 0.000 1.052 107 V CA -2.413 59.947 62.300 0.100 0.000 0.908 107 V CB 1.519 33.310 31.823 -0.052 0.000 1.001 107 V HN 0.658 nan 8.190 nan 0.000 0.431 108 P HA 0.187 nan 4.420 nan 0.000 0.270 108 P C 0.507 177.796 177.300 -0.018 0.000 1.242 108 P CA -0.247 62.859 63.100 0.010 0.000 0.768 108 P CB 1.011 32.725 31.700 0.024 0.000 0.820 109 M N 2.687 122.269 119.600 -0.031 0.000 2.337 109 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 109 M C 1.360 177.644 176.300 -0.026 0.000 1.067 109 M CA 1.638 56.919 55.300 -0.032 0.000 1.074 109 M CB -1.036 31.543 32.600 -0.036 0.000 1.395 109 M HN 0.273 nan 8.290 nan 0.000 0.431 110 E N -1.046 119.143 120.200 -0.020 0.000 2.028 110 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 110 E C 2.129 178.714 176.600 -0.026 0.000 0.988 110 E CA 1.343 57.732 56.400 -0.018 0.000 0.799 110 E CB -0.665 29.029 29.700 -0.010 0.000 0.755 110 E HN 0.295 nan 8.360 nan 0.000 0.447 111 V N 1.368 121.266 119.914 -0.027 0.000 2.287 111 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 111 V C 2.175 178.237 176.094 -0.054 0.000 1.053 111 V CA 1.447 63.724 62.300 -0.038 0.000 1.027 111 V CB -0.507 31.291 31.823 -0.041 0.000 0.646 111 V HN 0.278 nan 8.190 nan 0.000 0.447 112 I N -0.080 120.458 120.570 -0.054 0.000 2.264 112 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 112 I C 2.483 178.558 176.117 -0.070 0.000 1.111 112 I CA 1.639 62.903 61.300 -0.060 0.000 1.382 112 I CB -1.187 36.787 38.000 -0.042 0.000 1.060 112 I HN 0.499 nan 8.210 nan 0.000 0.418 113 E N 0.958 121.125 120.200 -0.055 0.000 2.017 113 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 113 E C 1.897 178.450 176.600 -0.078 0.000 0.997 113 E CA 1.220 57.586 56.400 -0.058 0.000 0.804 113 E CB -0.159 29.520 29.700 -0.034 0.000 0.757 113 E HN 0.463 nan 8.360 nan 0.000 0.448 114 N N 0.650 119.313 118.700 -0.062 0.000 2.184 114 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 114 N C 1.993 177.449 175.510 -0.090 0.000 1.011 114 N CA 1.596 54.608 53.050 -0.063 0.000 0.867 114 N CB -0.458 38.003 38.487 -0.042 0.000 0.993 114 N HN 0.237 nan 8.380 nan 0.000 0.433 115 V N -1.436 118.414 119.914 -0.107 0.000 2.649 115 V HA 0.064 4.183 4.120 -0.000 0.000 0.248 115 V C 1.981 177.939 176.094 -0.227 0.000 1.054 115 V CA 0.754 62.975 62.300 -0.131 0.000 1.073 115 V CB -0.457 31.302 31.823 -0.107 0.000 0.699 115 V HN 0.093 nan 8.190 nan 0.000 0.463 116 I N 0.092 120.494 120.570 -0.280 0.000 2.252 116 I HA -0.153 4.016 4.170 -0.000 0.000 0.245 116 I C 2.839 178.708 176.117 -0.414 0.000 1.102 116 I CA 1.817 62.813 61.300 -0.507 0.000 1.385 116 I CB -0.459 37.268 38.000 -0.454 0.000 1.064 116 I HN 0.236 nan 8.210 nan 0.000 0.414 117 K N 0.974 121.240 120.400 -0.222 0.000 2.009 117 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 117 K C 2.299 178.816 176.600 -0.139 0.000 1.049 117 K CA 1.716 57.921 56.287 -0.137 0.000 0.929 117 K CB -0.359 32.098 32.500 -0.072 0.000 0.714 117 K HN 0.317 nan 8.250 nan 0.000 0.440 118 A N 1.376 124.116 122.820 -0.133 0.000 1.927 118 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 118 A C 2.307 179.787 177.584 -0.173 0.000 1.185 118 A CA 2.289 54.258 52.037 -0.114 0.000 0.639 118 A CB -0.713 18.236 19.000 -0.086 0.000 0.820 118 A HN 0.431 nan 8.150 nan 0.000 0.451 119 A N -0.948 121.692 122.820 -0.300 0.000 2.014 119 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 119 A C 2.278 179.578 177.584 -0.474 0.000 1.163 119 A CA 1.570 53.375 52.037 -0.387 0.000 0.652 119 A CB -1.077 17.597 19.000 -0.544 0.000 0.808 119 A HN 0.794 nan 8.150 nan 0.000 0.449 120 G N -0.479 108.106 108.800 -0.360 0.000 2.598 120 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 120 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 120 G C 1.467 176.420 174.900 0.089 0.000 1.131 120 G CA 1.551 46.581 45.100 -0.117 0.000 0.785 120 G HN 0.674 nan 8.290 nan 0.000 0.539 121 T N -1.453 113.099 114.554 -0.004 0.000 3.160 121 T HA 0.525 4.875 4.350 -0.000 0.000 0.257 121 T C 1.250 176.015 174.700 0.109 0.000 1.147 121 T CA 0.488 62.636 62.100 0.080 0.000 1.064 121 T CB -0.012 68.879 68.868 0.040 0.000 0.949 121 T HN 0.328 nan 8.240 nan 0.000 0.526 122 A N 3.091 125.934 122.820 0.039 0.000 2.386 122 A HA 0.559 4.879 4.320 -0.000 0.000 0.246 122 A C -1.688 176.085 177.584 0.316 0.000 1.089 122 A CA -1.365 50.728 52.037 0.093 0.000 0.790 122 A CB -0.169 18.783 19.000 -0.079 0.000 1.042 122 A HN 0.423 nan 8.150 nan 0.000 0.497 123 P HA 0.347 nan 4.420 nan 0.000 0.274 123 P C -0.544 176.950 177.300 0.323 0.000 1.246 123 P CA -0.075 63.166 63.100 0.235 0.000 0.795 123 P CB 1.049 32.830 31.700 0.135 0.000 1.006 124 S N -1.497 114.345 115.700 0.237 0.000 2.550 124 S HA 0.601 5.070 4.470 -0.000 0.000 0.270 124 S C 0.012 174.694 174.600 0.136 0.000 1.145 124 S CA -0.727 57.576 58.200 0.172 0.000 0.852 124 S CB 0.872 64.036 63.200 -0.061 0.000 1.119 124 S HN 0.612 nan 8.310 nan 0.000 0.465 125 G N 0.634 109.537 108.800 0.172 0.000 2.138 125 G HA2 0.463 4.423 3.960 -0.000 0.000 0.244 125 G HA3 0.463 4.423 3.960 -0.000 0.000 0.244 125 G C 1.084 176.102 174.900 0.196 0.000 1.166 125 G CA 0.179 45.428 45.100 0.250 0.000 0.902 125 G HN 2.324 nan 8.290 nan 0.000 0.460 126 A N 2.330 125.244 122.820 0.157 0.000 2.798 126 A HA -0.217 4.103 4.320 -0.000 0.000 0.282 126 A C 1.258 178.953 177.584 0.185 0.000 1.464 126 A CA 2.089 54.207 52.037 0.135 0.000 0.844 126 A CB -2.246 16.850 19.000 0.160 0.000 1.006 126 A HN 2.836 nan 8.150 nan 0.000 0.577 127 H N -2.292 116.796 119.070 0.030 0.000 2.741 127 H HA -0.200 4.356 4.556 -0.000 0.000 0.305 127 H C 1.117 176.413 175.328 -0.053 0.000 1.169 127 H CA 2.619 58.663 56.048 -0.007 0.000 1.144 127 H CB -1.782 27.983 29.762 0.005 0.000 1.397 127 H HN 1.250 nan 8.280 nan 0.000 0.409 128 T N -2.898 111.534 114.554 -0.204 0.000 3.088 128 T HA 0.031 4.380 4.350 -0.000 0.000 0.259 128 T C 0.809 175.116 174.700 -0.655 0.000 1.122 128 T CA 0.367 62.253 62.100 -0.356 0.000 1.095 128 T CB 0.039 68.747 68.868 -0.267 0.000 0.930 128 T HN 0.611 nan 8.240 nan 0.000 0.508 129 E N 1.878 121.610 120.200 -0.780 0.000 2.183 129 E HA -0.118 4.231 4.350 -0.000 0.000 0.196 129 E C -2.221 173.437 176.600 -1.570 0.000 1.364 129 E CA 0.190 55.772 56.400 -1.363 0.000 0.700 129 E CB -0.881 28.342 29.700 -0.796 0.000 1.106 129 E HN 0.523 nan 8.360 nan 0.000 0.347 130 P HA 0.058 nan 4.420 nan 0.000 0.214 130 P C -0.948 176.187 177.300 -0.274 0.000 1.807 130 P CA 0.164 62.810 63.100 -0.758 0.000 0.921 130 P CB -0.871 30.457 31.700 -0.619 0.000 1.835 131 W N -1.472 119.800 121.300 -0.046 0.000 3.138 131 W HA 0.687 5.347 4.660 -0.001 0.000 0.331 131 W C -1.259 175.232 176.519 -0.047 0.000 1.166 131 W CA -1.281 56.014 57.345 -0.084 0.000 1.212 131 W CB 0.088 29.489 29.460 -0.098 0.000 1.399 131 W HN -0.352 nan 8.180 nan 0.000 0.514 132 T N 2.896 117.525 114.554 0.126 0.000 2.879 132 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 132 T C -1.510 173.173 174.700 -0.028 0.000 0.993 132 T CA -0.453 61.735 62.100 0.147 0.000 0.975 132 T CB 0.570 69.501 68.868 0.107 0.000 0.981 132 T HN 0.236 nan 8.240 nan 0.000 0.439 133 F N 2.357 122.419 119.950 0.188 0.000 2.385 133 F HA 0.476 5.003 4.527 -0.001 0.000 0.360 133 F C 0.263 176.144 175.800 0.134 0.000 1.122 133 F CA -0.927 57.159 58.000 0.142 0.000 1.090 133 F CB 1.071 40.113 39.000 0.069 0.000 1.150 133 F HN 0.171 nan 8.300 nan 0.000 0.472 134 V N 5.181 125.267 119.914 0.287 0.000 2.364 134 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 134 V C -0.121 176.083 176.094 0.182 0.000 1.036 134 V CA -0.763 61.662 62.300 0.208 0.000 0.880 134 V CB 1.183 33.130 31.823 0.208 0.000 0.991 134 V HN 0.440 nan 8.190 nan 0.000 0.460 135 V N 6.487 126.484 119.914 0.138 0.000 2.364 135 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 135 V C 0.008 176.153 176.094 0.084 0.000 1.036 135 V CA -0.374 61.988 62.300 0.104 0.000 0.880 135 V CB 1.540 33.409 31.823 0.077 0.000 0.991 135 V HN 0.638 nan 8.190 nan 0.000 0.460 136 V N 5.374 125.338 119.914 0.084 0.000 2.417 136 V HA 0.526 4.645 4.120 -0.000 0.000 0.291 136 V C 0.383 176.521 176.094 0.072 0.000 1.024 136 V CA -0.626 61.720 62.300 0.076 0.000 0.861 136 V CB 1.316 33.190 31.823 0.085 0.000 0.985 136 V HN 1.025 nan 8.190 nan 0.000 0.436 137 K N 1.027 121.467 120.400 0.066 0.000 2.558 137 K HA 0.251 4.571 4.320 -0.000 0.000 0.215 137 K C 0.122 176.770 176.600 0.080 0.000 1.298 137 K CA -0.352 55.979 56.287 0.073 0.000 1.008 137 K CB 0.510 33.045 32.500 0.058 0.000 1.073 137 K HN 0.562 nan 8.250 nan 0.000 0.606 138 D N 2.491 122.933 120.400 0.070 0.000 2.371 138 D HA 0.115 4.754 4.640 -0.000 0.000 0.256 138 D C -1.548 174.798 176.300 0.077 0.000 1.193 138 D CA -1.932 52.108 54.000 0.067 0.000 0.881 138 D CB 1.483 42.316 40.800 0.055 0.000 1.143 138 D HN -0.090 nan 8.370 nan 0.000 0.473 139 P HA -0.132 nan 4.420 nan 0.000 0.216 139 P C 0.527 177.882 177.300 0.091 0.000 1.153 139 P CA 0.939 64.089 63.100 0.082 0.000 0.858 139 P CB 0.220 31.958 31.700 0.064 0.000 0.789 140 D N -1.746 118.697 120.400 0.073 0.000 2.224 140 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 140 D C 1.753 178.111 176.300 0.096 0.000 0.965 140 D CA 0.911 54.958 54.000 0.079 0.000 0.852 140 D CB -0.427 40.402 40.800 0.049 0.000 0.947 140 D HN 0.108 nan 8.370 nan 0.000 0.494 141 M N 0.972 120.620 119.600 0.081 0.000 2.200 141 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 141 M C 1.666 178.018 176.300 0.087 0.000 1.066 141 M CA 1.314 56.660 55.300 0.076 0.000 1.127 141 M CB 0.058 32.696 32.600 0.063 0.000 1.379 141 M HN -0.250 nan 8.290 nan 0.000 0.420 142 K N -1.152 119.307 120.400 0.098 0.000 2.063 142 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 142 K C 2.238 178.898 176.600 0.100 0.000 1.048 142 K CA 1.523 57.869 56.287 0.099 0.000 0.928 142 K CB -0.707 31.858 32.500 0.108 0.000 0.713 142 K HN 0.559 nan 8.250 nan 0.000 0.442 143 H N 1.146 120.240 119.070 0.040 0.000 2.389 143 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 143 H C 1.790 177.138 175.328 0.032 0.000 1.081 143 H CA 1.494 57.562 56.048 0.032 0.000 1.345 143 H CB 0.439 30.217 29.762 0.027 0.000 1.393 143 H HN -0.020 nan 8.280 nan 0.000 0.520 144 K N 0.497 120.938 120.400 0.069 0.000 2.103 144 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 144 K C 2.306 178.894 176.600 -0.020 0.000 1.048 144 K CA 1.045 57.346 56.287 0.024 0.000 0.930 144 K CB -0.156 32.375 32.500 0.051 0.000 0.716 144 K HN 0.286 nan 8.250 nan 0.000 0.444 145 I N 0.187 120.756 120.570 -0.002 0.000 2.142 145 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 145 I C 2.583 178.676 176.117 -0.040 0.000 1.078 145 I CA 1.198 62.501 61.300 0.004 0.000 1.343 145 I CB -0.225 37.799 38.000 0.040 0.000 1.046 145 I HN 0.179 nan 8.210 nan 0.000 0.405 146 R N 0.971 121.411 120.500 -0.101 0.000 2.105 146 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 146 R C 2.082 178.277 176.300 -0.176 0.000 1.135 146 R CA 1.739 57.744 56.100 -0.158 0.000 0.967 146 R CB -0.127 30.020 30.300 -0.255 0.000 0.861 146 R HN 0.416 nan 8.270 nan 0.000 0.442 147 E N 0.112 120.177 120.200 -0.224 0.000 2.031 147 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 147 E C 2.037 178.600 176.600 -0.063 0.000 0.994 147 E CA 1.649 57.967 56.400 -0.137 0.000 0.800 147 E CB -0.083 29.561 29.700 -0.093 0.000 0.752 147 E HN 0.337 nan 8.360 nan 0.000 0.447 148 I N 0.546 121.089 120.570 -0.045 0.000 2.226 148 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 148 I C 2.155 178.262 176.117 -0.017 0.000 1.100 148 I CA 1.022 62.308 61.300 -0.022 0.000 1.374 148 I CB -0.117 37.880 38.000 -0.005 0.000 1.057 148 I HN 0.137 nan 8.210 nan 0.000 0.413 149 I N 0.169 120.733 120.570 -0.009 0.000 2.353 149 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 149 I C 2.395 178.533 176.117 0.035 0.000 1.119 149 I CA 1.291 62.598 61.300 0.012 0.000 1.417 149 I CB -0.360 37.654 38.000 0.024 0.000 1.078 149 I HN 0.210 nan 8.210 nan 0.000 0.421 150 E N 0.526 120.750 120.200 0.040 0.000 2.106 150 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 150 E C 2.042 178.647 176.600 0.008 0.000 0.984 150 E CA 1.078 57.563 56.400 0.140 0.000 0.806 150 E CB -0.077 29.750 29.700 0.211 0.000 0.750 150 E HN 0.483 nan 8.360 nan 0.000 0.458 151 E N 0.886 121.047 120.200 -0.065 0.000 2.058 151 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 151 E C 1.898 178.419 176.600 -0.133 0.000 0.997 151 E CA 1.079 57.394 56.400 -0.142 0.000 0.801 151 E CB 0.204 29.846 29.700 -0.097 0.000 0.746 151 E HN 0.152 nan 8.360 nan 0.000 0.450 152 E N 0.272 120.431 120.200 -0.067 0.000 2.107 152 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 152 E C 1.996 178.569 176.600 -0.045 0.000 0.982 152 E CA 0.624 56.988 56.400 -0.058 0.000 0.809 152 E CB -0.023 29.656 29.700 -0.036 0.000 0.756 152 E HN 0.358 nan 8.360 nan 0.000 0.459 153 E N 0.880 121.092 120.200 0.020 0.000 2.208 153 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 153 E C 1.954 178.669 176.600 0.192 0.000 0.988 153 E CA 0.342 56.818 56.400 0.125 0.000 0.828 153 E CB 0.068 29.915 29.700 0.245 0.000 0.763 153 E HN 0.304 nan 8.360 nan 0.000 0.478 154 E N 1.086 121.262 120.200 -0.041 0.000 2.072 154 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 154 E C 2.150 178.631 176.600 -0.199 0.000 0.985 154 E CA 0.612 56.782 56.400 -0.382 0.000 0.801 154 E CB -0.036 28.957 29.700 -1.179 0.000 0.750 154 E HN 0.230 nan 8.360 nan 0.000 0.452 155 I N 1.741 122.211 120.570 -0.167 0.000 2.286 155 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 155 I C 2.157 178.221 176.117 -0.088 0.000 1.115 155 I CA 0.742 61.972 61.300 -0.116 0.000 1.392 155 I CB -0.386 37.549 38.000 -0.108 0.000 1.065 155 I HN 0.035 nan 8.210 nan 0.000 0.418 156 N N 0.499 119.142 118.700 -0.096 0.000 2.036 156 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 156 N C 1.892 177.246 175.510 -0.260 0.000 1.037 156 N CA 1.841 54.765 53.050 -0.210 0.000 0.855 156 N CB -0.608 37.707 38.487 -0.287 0.000 1.033 156 N HN 0.398 nan 8.380 nan 0.000 0.423 157 Y N 1.077 121.307 120.300 -0.116 0.000 2.220 157 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 157 Y C 2.608 178.482 175.900 -0.044 0.000 1.129 157 Y CA 1.038 59.101 58.100 -0.061 0.000 1.161 157 Y CB -0.475 38.016 38.460 0.053 0.000 0.997 157 Y HN 0.044 nan 8.280 nan 0.000 0.522 158 M N 1.285 120.947 119.600 0.102 0.000 2.073 158 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 158 M C 1.514 177.817 176.300 0.005 0.000 1.070 158 M CA 2.940 58.261 55.300 0.034 0.000 1.103 158 M CB -0.052 32.532 32.600 -0.026 0.000 1.321 158 M HN 0.287 nan 8.290 nan 0.000 0.405 159 K N -2.260 118.122 120.400 -0.030 0.000 2.705 159 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 159 K C 1.939 178.506 176.600 -0.055 0.000 1.624 159 K CA -0.018 56.249 56.287 -0.033 0.000 1.197 159 K CB -0.454 32.033 32.500 -0.023 0.000 1.603 159 K HN 0.253 nan 8.250 nan 0.000 0.597 160 R N 1.140 121.587 120.500 -0.087 0.000 2.148 160 R HA 0.180 4.520 4.340 -0.000 0.000 0.227 160 R C 2.002 178.233 176.300 -0.114 0.000 1.103 160 R CA 1.300 57.346 56.100 -0.091 0.000 0.983 160 R CB -0.110 30.131 30.300 -0.099 0.000 0.874 160 R HN 0.241 nan 8.270 nan 0.000 0.451 161 M N -0.501 118.960 119.600 -0.231 0.000 2.200 161 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 161 M C 0.706 177.026 176.300 0.033 0.000 1.066 161 M CA 1.119 56.245 55.300 -0.291 0.000 1.127 161 M CB 0.234 32.360 32.600 -0.791 0.000 1.379 161 M HN 0.375 nan 8.290 nan 0.000 0.420 162 G N 0.277 109.080 108.800 0.004 0.000 2.617 162 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.686 162 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.686 162 G C -0.051 174.896 174.900 0.079 0.000 1.214 162 G CA -0.533 44.609 45.100 0.071 0.000 0.796 162 G HN 0.259 nan 8.290 nan 0.000 0.654 163 K N 0.541 120.982 120.400 0.069 0.000 2.009 163 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 163 K C 2.529 179.187 176.600 0.097 0.000 1.049 163 K CA 1.466 57.795 56.287 0.070 0.000 0.929 163 K CB 0.014 32.547 32.500 0.054 0.000 0.714 163 K HN 0.471 nan 8.250 nan 0.000 0.440 164 R N 0.220 120.781 120.500 0.102 0.000 2.091 164 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 164 R C 2.203 178.604 176.300 0.169 0.000 1.136 164 R CA 1.548 57.710 56.100 0.104 0.000 0.959 164 R CB -0.237 30.105 30.300 0.069 0.000 0.856 164 R HN 0.398 nan 8.270 nan 0.000 0.437 165 W N 0.712 122.000 121.300 -0.020 0.000 2.358 165 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 165 W C 1.904 178.402 176.519 -0.036 0.000 1.208 165 W CA 1.434 58.758 57.345 -0.036 0.000 1.274 165 W CB -0.867 28.555 29.460 -0.063 0.000 1.138 165 W HN 0.008 nan 8.180 nan 0.000 0.515 166 V N 0.613 120.636 119.914 0.182 0.000 2.667 166 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 166 V C 2.013 178.196 176.094 0.148 0.000 1.065 166 V CA 2.822 65.177 62.300 0.093 0.000 1.083 166 V CB -0.695 31.149 31.823 0.036 0.000 0.692 166 V HN 0.094 nan 8.190 nan 0.000 0.468 167 T N 0.317 114.950 114.554 0.133 0.000 2.708 167 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 167 T C 1.623 176.391 174.700 0.113 0.000 1.037 167 T CA 1.872 64.037 62.100 0.108 0.000 1.146 167 T CB -0.480 68.438 68.868 0.084 0.000 0.865 167 T HN 0.563 nan 8.240 nan 0.000 0.435 168 D N 0.796 121.273 120.400 0.130 0.000 2.218 168 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 168 D C 1.734 178.118 176.300 0.141 0.000 0.976 168 D CA 0.614 54.683 54.000 0.115 0.000 0.853 168 D CB -0.129 40.729 40.800 0.097 0.000 0.939 168 D HN 0.193 nan 8.370 nan 0.000 0.481 169 L N 0.485 121.823 121.223 0.192 0.000 2.418 169 L HA 0.009 4.349 4.340 -0.000 0.000 0.218 169 L C 2.073 179.038 176.870 0.157 0.000 1.125 169 L CA 0.805 55.763 54.840 0.196 0.000 0.835 169 L CB -0.527 41.675 42.059 0.238 0.000 0.953 169 L HN -0.172 nan 8.230 nan 0.000 0.454 170 K N 0.741 121.221 120.400 0.135 0.000 2.034 170 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 170 K C 2.003 178.652 176.600 0.082 0.000 1.051 170 K CA 2.086 58.435 56.287 0.104 0.000 0.931 170 K CB -0.113 32.438 32.500 0.085 0.000 0.715 170 K HN 0.416 nan 8.250 nan 0.000 0.446 171 K N 0.242 120.687 120.400 0.074 0.000 2.160 171 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 171 K C 1.728 178.368 176.600 0.066 0.000 1.047 171 K CA 1.726 58.050 56.287 0.061 0.000 0.930 171 K CB -0.373 32.159 32.500 0.053 0.000 0.720 171 K HN 0.086 nan 8.250 nan 0.000 0.450 172 L N 0.416 121.687 121.223 0.080 0.000 2.478 172 L HA 0.130 4.469 4.340 -0.000 0.000 0.223 172 L C 0.251 177.171 176.870 0.083 0.000 1.140 172 L CA 0.136 55.026 54.840 0.083 0.000 0.842 172 L CB -0.465 41.647 42.059 0.090 0.000 0.953 172 L HN 0.149 nan 8.230 nan 0.000 0.452 173 R N -0.311 120.235 120.500 0.077 0.000 3.261 173 R HA -0.143 4.197 4.340 -0.000 0.000 0.257 173 R C 0.002 176.321 176.300 0.032 0.000 1.014 173 R CA 0.590 56.722 56.100 0.052 0.000 0.681 173 R CB -2.312 28.022 30.300 0.057 0.000 1.155 173 R HN 0.216 nan 8.270 nan 0.000 0.424 174 T N -0.043 114.539 114.554 0.046 0.000 2.888 174 T HA 0.596 4.945 4.350 -0.000 0.000 0.284 174 T C -0.192 174.422 174.700 -0.143 0.000 1.017 174 T CA -0.441 61.670 62.100 0.018 0.000 1.022 174 T CB 1.125 70.067 68.868 0.123 0.000 1.013 174 T HN 0.531 nan 8.240 nan 0.000 0.465 175 N N 0.956 119.463 118.700 -0.322 0.000 3.479 175 N HA 0.409 5.149 4.740 -0.000 0.000 0.336 175 N C 0.627 175.799 175.510 -0.563 0.000 1.623 175 N CA -0.921 51.657 53.050 -0.788 0.000 0.759 175 N CB 0.205 38.270 38.487 -0.705 0.000 2.016 175 N HN 0.747 nan 8.380 nan 0.000 0.637 176 W N -0.725 120.283 121.300 -0.487 0.000 3.256 176 W HA 0.438 5.097 4.660 -0.000 0.000 0.269 176 W C -0.765 175.659 176.519 -0.158 0.000 1.310 176 W CA -0.373 56.857 57.345 -0.191 0.000 1.673 176 W CB -0.511 28.886 29.460 -0.105 0.000 1.115 176 W HN 0.122 nan 8.180 nan 0.000 0.686 177 I N 3.586 123.787 120.570 -0.615 0.000 2.396 177 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 177 I C 0.359 176.254 176.117 -0.370 0.000 1.056 177 I CA 0.355 61.336 61.300 -0.532 0.000 1.365 177 I CB 0.746 38.340 38.000 -0.677 0.000 1.407 177 I HN -0.322 nan 8.210 nan 0.000 0.509 178 K N 6.237 126.429 120.400 -0.347 0.000 3.022 178 K HA 0.148 4.468 4.320 -0.000 0.000 0.178 178 K C 0.805 177.045 176.600 -0.601 0.000 1.089 178 K CA -0.195 55.717 56.287 -0.626 0.000 0.916 178 K CB 0.597 32.777 32.500 -0.535 0.000 1.159 178 K HN 0.555 nan 8.250 nan 0.000 0.592 179 E N 0.345 120.294 120.200 -0.419 0.000 2.164 179 E HA -0.284 4.066 4.350 -0.000 0.000 0.206 179 E C 1.125 177.623 176.600 -0.171 0.000 1.032 179 E CA 2.150 58.418 56.400 -0.221 0.000 0.832 179 E CB -0.126 29.510 29.700 -0.107 0.000 0.742 179 E HN 0.590 nan 8.360 nan 0.000 0.460 180 Y N -0.826 119.451 120.300 -0.037 0.000 2.465 180 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 180 Y C 1.766 177.664 175.900 -0.002 0.000 1.150 180 Y CA 0.364 58.450 58.100 -0.024 0.000 1.293 180 Y CB -0.433 37.990 38.460 -0.063 0.000 0.977 180 Y HN 0.001 nan 8.280 nan 0.000 0.556 181 L N 0.205 121.459 121.223 0.051 0.000 2.395 181 L HA -0.065 4.275 4.340 -0.000 0.000 0.218 181 L C 1.472 178.396 176.870 0.090 0.000 1.130 181 L CA 0.738 55.651 54.840 0.121 0.000 0.826 181 L CB -0.293 41.781 42.059 0.024 0.000 0.941 181 L HN 0.267 nan 8.230 nan 0.000 0.451 182 D N -0.811 119.632 120.400 0.072 0.000 2.369 182 D HA -0.080 4.559 4.640 -0.000 0.000 0.231 182 D C 2.313 178.670 176.300 0.096 0.000 0.967 182 D CA 1.822 55.885 54.000 0.105 0.000 0.905 182 D CB 0.028 40.907 40.800 0.132 0.000 1.044 182 D HN 0.239 nan 8.370 nan 0.000 0.487 183 T N -0.250 114.358 114.554 0.090 0.000 2.867 183 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 183 T C 1.134 175.892 174.700 0.097 0.000 1.057 183 T CA 0.620 62.771 62.100 0.086 0.000 1.136 183 T CB -0.259 68.663 68.868 0.090 0.000 0.874 183 T HN 0.073 nan 8.240 nan 0.000 0.466 184 A N 3.790 126.683 122.820 0.121 0.000 2.524 184 A HA 0.385 4.705 4.320 -0.000 0.000 0.250 184 A C -0.439 177.205 177.584 0.100 0.000 1.078 184 A CA -1.106 50.994 52.037 0.106 0.000 0.761 184 A CB 0.217 19.280 19.000 0.106 0.000 1.012 184 A HN 0.375 nan 8.150 nan 0.000 0.500 185 P HA -0.037 nan 4.420 nan 0.000 0.222 185 P C 0.404 177.775 177.300 0.119 0.000 1.147 185 P CA 1.478 64.665 63.100 0.144 0.000 0.790 185 P CB -0.012 31.810 31.700 0.203 0.000 0.780 186 V N -0.979 118.982 119.914 0.078 0.000 3.087 186 V HA 0.494 4.613 4.120 -0.000 0.000 0.306 186 V C -1.915 174.212 176.094 0.055 0.000 1.187 186 V CA -1.282 61.055 62.300 0.062 0.000 0.999 186 V CB 2.287 34.135 31.823 0.040 0.000 1.049 186 V HN -0.226 nan 8.190 nan 0.000 0.431 187 L N 5.865 127.127 121.223 0.064 0.000 2.362 187 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 187 L C -0.699 176.214 176.870 0.071 0.000 0.998 187 L CA -0.594 54.284 54.840 0.063 0.000 0.820 187 L CB 1.992 44.099 42.059 0.080 0.000 1.270 187 L HN 0.504 nan 8.230 nan 0.000 0.415 188 I N 4.146 124.754 120.570 0.064 0.000 2.330 188 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 188 I C -0.927 175.242 176.117 0.088 0.000 1.001 188 I CA -0.568 60.793 61.300 0.102 0.000 1.193 188 I CB 1.617 39.684 38.000 0.112 0.000 1.345 188 I HN 0.331 nan 8.210 nan 0.000 0.461 189 L N 7.924 129.216 121.223 0.115 0.000 2.294 189 L HA 0.465 4.805 4.340 -0.000 0.000 0.283 189 L C -0.140 176.730 176.870 -0.001 0.000 1.015 189 L CA -0.072 54.789 54.840 0.036 0.000 0.831 189 L CB 1.020 43.145 42.059 0.109 0.000 1.217 189 L HN 0.438 nan 8.230 nan 0.000 0.420 190 I N 3.600 124.066 120.570 -0.173 0.000 2.337 190 I HA 0.228 4.397 4.170 -0.000 0.000 0.291 190 I C -0.493 175.394 176.117 -0.383 0.000 1.046 190 I CA 0.012 61.123 61.300 -0.314 0.000 1.324 190 I CB 0.365 38.172 38.000 -0.321 0.000 1.409 190 I HN 0.338 nan 8.210 nan 0.000 0.494 191 F N 6.089 125.906 119.950 -0.222 0.000 2.415 191 F HA 0.320 4.847 4.527 -0.000 0.000 0.348 191 F C 0.537 176.271 175.800 -0.110 0.000 1.119 191 F CA -0.745 57.176 58.000 -0.131 0.000 1.069 191 F CB 1.283 40.218 39.000 -0.108 0.000 1.124 191 F HN 0.368 nan 8.300 nan 0.000 0.472 192 K N 3.256 123.683 120.400 0.045 0.000 2.276 192 K HA 0.315 4.634 4.320 -0.000 0.000 0.283 192 K C -0.876 175.777 176.600 0.089 0.000 1.044 192 K CA -0.655 55.672 56.287 0.066 0.000 0.944 192 K CB 0.788 33.313 32.500 0.042 0.000 1.012 192 K HN 0.609 nan 8.250 nan 0.000 0.472 193 Q N 2.630 122.485 119.800 0.091 0.000 2.389 193 Q HA 0.038 4.378 4.340 -0.000 0.000 0.244 193 Q C 0.696 176.801 176.000 0.174 0.000 1.056 193 Q CA -0.336 55.551 55.803 0.141 0.000 0.908 193 Q CB 1.538 30.429 28.738 0.254 0.000 1.273 193 Q HN 0.631 nan 8.270 nan 0.000 0.471 194 V N 4.239 124.174 119.914 0.035 0.000 2.759 194 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 194 V C 0.474 176.537 176.094 -0.052 0.000 1.080 194 V CA 1.552 63.857 62.300 0.008 0.000 1.101 194 V CB -0.429 31.399 31.823 0.009 0.000 0.698 194 V HN 0.844 nan 8.190 nan 0.000 0.477 195 H N -2.910 116.064 119.070 -0.160 0.000 2.928 195 H HA 0.672 5.228 4.556 -0.000 0.000 0.285 195 H C -0.250 174.533 175.328 -0.910 0.000 1.438 195 H CA -0.279 55.405 56.048 -0.607 0.000 1.176 195 H CB 1.448 30.893 29.762 -0.529 0.000 1.864 195 H HN 0.066 nan 8.280 nan 0.000 0.567 196 G N -0.412 107.715 108.800 -1.121 0.000 3.022 196 G HA2 0.557 4.517 3.960 -0.000 0.000 0.284 196 G HA3 0.557 4.517 3.960 -0.000 0.000 0.284 196 G C -2.050 172.323 174.900 -0.878 0.000 1.375 196 G CA -0.841 43.756 45.100 -0.839 0.000 0.902 196 G HN 0.308 nan 8.290 nan 0.000 0.538 197 F N 0.483 120.318 119.950 -0.191 0.000 2.617 197 F HA 0.636 5.163 4.527 -0.000 0.000 0.325 197 F C 0.756 176.517 175.800 -0.066 0.000 1.179 197 F CA -0.696 57.227 58.000 -0.129 0.000 0.965 197 F CB 1.759 40.672 39.000 -0.146 0.000 1.232 197 F HN 0.710 nan 8.300 nan 0.000 0.461 198 A N 1.742 124.621 122.820 0.099 0.000 2.482 198 A HA 0.451 4.771 4.320 -0.000 0.000 0.249 198 A C 1.440 179.075 177.584 0.085 0.000 1.114 198 A CA 0.546 52.628 52.037 0.075 0.000 0.797 198 A CB -0.136 18.892 19.000 0.048 0.000 1.067 198 A HN 1.069 nan 8.150 nan 0.000 0.514 199 A N -0.029 122.824 122.820 0.056 0.000 1.929 199 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 199 A C 1.981 179.584 177.584 0.032 0.000 1.176 199 A CA 1.538 53.599 52.037 0.040 0.000 0.628 199 A CB -0.773 18.246 19.000 0.031 0.000 0.816 199 A HN 0.957 nan 8.150 nan 0.000 0.444 200 N N 0.285 119.006 118.700 0.034 0.000 2.187 200 N HA -0.226 4.513 4.740 -0.000 0.000 0.194 200 N C 1.297 176.829 175.510 0.036 0.000 1.002 200 N CA 2.235 55.303 53.050 0.030 0.000 0.882 200 N CB -0.447 38.058 38.487 0.030 0.000 1.003 200 N HN 0.846 nan 8.380 nan 0.000 0.443 201 G N 0.599 109.437 108.800 0.064 0.000 2.157 201 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.248 201 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.248 201 G C 0.073 175.067 174.900 0.158 0.000 0.979 201 G CA 0.523 45.673 45.100 0.084 0.000 0.650 201 G HN 0.684 nan 8.290 nan 0.000 0.529 202 K N 0.756 121.224 120.400 0.112 0.000 2.511 202 K HA 0.261 4.580 4.320 -0.000 0.000 0.280 202 K C 0.850 177.503 176.600 0.089 0.000 1.008 202 K CA 0.051 56.385 56.287 0.079 0.000 1.050 202 K CB 0.253 32.768 32.500 0.025 0.000 0.889 202 K HN 0.237 nan 8.250 nan 0.000 0.484 203 K N 4.255 124.648 120.400 -0.011 0.000 2.436 203 K HA -0.037 4.283 4.320 -0.000 0.000 0.282 203 K C -0.651 175.758 176.600 -0.317 0.000 1.044 203 K CA 0.188 56.263 56.287 -0.354 0.000 1.028 203 K CB 0.319 32.613 32.500 -0.345 0.000 0.919 203 K HN 0.509 nan 8.250 nan 0.000 0.474 204 K N 1.759 121.916 120.400 -0.405 0.000 2.156 204 K HA 0.367 4.687 4.320 -0.000 0.000 0.250 204 K C -0.876 175.486 176.600 -0.396 0.000 0.955 204 K CA -1.095 55.013 56.287 -0.298 0.000 0.855 204 K CB 1.656 34.058 32.500 -0.163 0.000 1.101 204 K HN 0.126 nan 8.250 nan 0.000 0.434 205 V N 2.888 122.608 119.914 -0.323 0.000 2.461 205 V HA 0.059 4.179 4.120 -0.000 0.000 0.275 205 V C -0.251 175.560 176.094 -0.472 0.000 1.047 205 V CA -0.403 61.594 62.300 -0.505 0.000 0.955 205 V CB 0.244 31.639 31.823 -0.714 0.000 0.988 205 V HN 0.712 nan 8.190 nan 0.000 0.471 206 H N 5.088 123.886 119.070 -0.453 0.000 2.818 206 H HA 0.295 4.851 4.556 -0.000 0.000 0.269 206 H C -0.937 174.188 175.328 -0.337 0.000 1.277 206 H CA -0.599 55.261 56.048 -0.314 0.000 1.290 206 H CB 0.201 29.853 29.762 -0.183 0.000 1.479 206 H HN 0.595 nan 8.280 nan 0.000 0.507 207 Y N 1.798 122.116 120.300 0.030 0.000 2.465 207 Y HA -0.065 4.484 4.550 -0.000 0.000 0.331 207 Y C 0.259 176.164 175.900 0.009 0.000 1.102 207 Y CA -0.426 57.617 58.100 -0.095 0.000 1.358 207 Y CB -0.095 38.334 38.460 -0.051 0.000 1.213 207 Y HN 0.580 nan 8.280 nan 0.000 0.525 208 Y N 1.086 121.479 120.300 0.156 0.000 3.001 208 Y HA -0.376 4.174 4.550 0.000 0.000 0.199 208 Y C 1.057 177.005 175.900 0.080 0.000 1.320 208 Y CA 0.473 58.636 58.100 0.105 0.000 0.974 208 Y CB -1.929 36.597 38.460 0.109 0.000 1.291 208 Y HN 0.742 nan 8.280 nan 0.000 0.465 209 N N -0.044 118.734 118.700 0.130 0.000 2.106 209 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 209 N C 1.624 177.209 175.510 0.126 0.000 1.029 209 N CA 1.301 54.410 53.050 0.097 0.000 0.848 209 N CB -0.291 38.234 38.487 0.063 0.000 1.007 209 N HN 0.714 nan 8.380 nan 0.000 0.423 210 E N 0.615 120.884 120.200 0.115 0.000 2.085 210 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 210 E C 1.819 178.488 176.600 0.114 0.000 0.994 210 E CA 1.165 57.624 56.400 0.098 0.000 0.801 210 E CB -0.089 29.656 29.700 0.075 0.000 0.743 210 E HN 0.458 nan 8.360 nan 0.000 0.453 211 I N 0.335 120.992 120.570 0.146 0.000 2.179 211 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 211 I C 2.538 178.744 176.117 0.149 0.000 1.088 211 I CA 0.883 62.258 61.300 0.125 0.000 1.357 211 I CB -0.249 37.822 38.000 0.119 0.000 1.051 211 I HN 0.063 nan 8.210 nan 0.000 0.409 212 S N 0.364 116.184 115.700 0.201 0.000 2.374 212 S HA -0.160 4.309 4.470 -0.000 0.000 0.227 212 S C 1.997 176.813 174.600 0.361 0.000 1.037 212 S CA 1.527 59.894 58.200 0.279 0.000 1.024 212 S CB -0.257 63.096 63.200 0.256 0.000 0.861 212 S HN 0.252 nan 8.310 nan 0.000 0.456 213 V N 0.792 120.878 119.914 0.286 0.000 2.649 213 V HA -0.021 4.098 4.120 -0.000 0.000 0.248 213 V C 2.270 178.426 176.094 0.104 0.000 1.054 213 V CA 1.243 63.703 62.300 0.265 0.000 1.073 213 V CB -0.644 31.284 31.823 0.175 0.000 0.699 213 V HN 0.374 nan 8.190 nan 0.000 0.463 214 S N 0.316 116.069 115.700 0.089 0.000 2.368 214 S HA -0.121 4.348 4.470 -0.000 0.000 0.225 214 S C 1.913 176.538 174.600 0.041 0.000 1.030 214 S CA 1.600 59.829 58.200 0.048 0.000 0.999 214 S CB -0.292 62.934 63.200 0.043 0.000 0.844 214 S HN 0.478 nan 8.310 nan 0.000 0.459 215 I N 1.814 122.421 120.570 0.062 0.000 2.091 215 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 215 I C 2.702 178.816 176.117 -0.004 0.000 1.061 215 I CA 1.346 62.673 61.300 0.044 0.000 1.317 215 I CB -0.543 37.502 38.000 0.075 0.000 1.031 215 I HN 0.273 nan 8.210 nan 0.000 0.401 216 A N -0.507 122.278 122.820 -0.059 0.000 1.948 216 A HA -0.340 3.979 4.320 -0.000 0.000 0.220 216 A C 2.512 180.051 177.584 -0.076 0.000 1.177 216 A CA 2.184 54.092 52.037 -0.215 0.000 0.636 216 A CB -1.485 17.164 19.000 -0.586 0.000 0.815 216 A HN 0.684 nan 8.150 nan 0.000 0.449 217 C N -0.736 118.557 119.300 -0.010 0.000 2.446 217 C HA 0.063 4.522 4.460 -0.000 0.000 0.277 217 C C 2.949 177.943 174.990 0.006 0.000 1.275 217 C CA 1.125 60.159 59.018 0.028 0.000 1.727 217 C CB -1.622 26.127 27.740 0.015 0.000 2.010 217 C HN 0.629 nan 8.230 nan 0.000 0.486 218 G N 0.318 109.119 108.800 0.001 0.000 2.442 218 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 218 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 218 G C 1.648 176.548 174.900 0.000 0.000 1.141 218 G CA 0.949 46.050 45.100 0.002 0.000 0.763 218 G HN 0.586 nan 8.290 nan 0.000 0.554 219 L N -0.314 120.901 121.223 -0.013 0.000 2.056 219 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 219 L C 2.814 179.663 176.870 -0.036 0.000 1.078 219 L CA 0.600 55.430 54.840 -0.017 0.000 0.749 219 L CB -0.393 41.634 42.059 -0.054 0.000 0.901 219 L HN 0.228 nan 8.230 nan 0.000 0.433 220 L N -0.177 121.010 121.223 -0.059 0.000 2.013 220 L HA -0.300 4.039 4.340 -0.000 0.000 0.212 220 L C 2.587 179.432 176.870 -0.043 0.000 1.073 220 L CA 1.544 56.344 54.840 -0.067 0.000 0.753 220 L CB -0.163 41.879 42.059 -0.030 0.000 0.890 220 L HN 0.248 nan 8.230 nan 0.000 0.432 221 L N -0.741 120.465 121.223 -0.029 0.000 2.079 221 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 221 L C 2.763 179.607 176.870 -0.043 0.000 1.081 221 L CA 1.234 56.052 54.840 -0.037 0.000 0.752 221 L CB -0.663 41.376 42.059 -0.034 0.000 0.896 221 L HN 0.332 nan 8.230 nan 0.000 0.433 222 A N -0.221 122.583 122.820 -0.026 0.000 1.898 222 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 222 A C 2.524 180.108 177.584 0.000 0.000 1.181 222 A CA 1.665 53.691 52.037 -0.019 0.000 0.620 222 A CB -0.717 18.316 19.000 0.055 0.000 0.819 222 A HN 0.398 nan 8.150 nan 0.000 0.442 223 A N -0.130 122.689 122.820 -0.001 0.000 1.877 223 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 223 A C 2.183 179.750 177.584 -0.029 0.000 1.186 223 A CA 1.499 53.531 52.037 -0.008 0.000 0.620 223 A CB -0.678 18.298 19.000 -0.041 0.000 0.822 223 A HN 0.469 nan 8.150 nan 0.000 0.443 224 L N -1.015 120.179 121.223 -0.048 0.000 2.012 224 L HA -0.276 4.063 4.340 -0.000 0.000 0.210 224 L C 2.901 179.739 176.870 -0.055 0.000 1.073 224 L CA 1.942 56.746 54.840 -0.060 0.000 0.748 224 L CB -0.585 41.433 42.059 -0.067 0.000 0.891 224 L HN 0.504 nan 8.230 nan 0.000 0.431 225 Q N 0.678 120.445 119.800 -0.054 0.000 2.124 225 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 225 Q C 1.834 177.808 176.000 -0.042 0.000 0.977 225 Q CA 2.174 57.942 55.803 -0.059 0.000 0.850 225 Q CB -0.314 28.373 28.738 -0.085 0.000 0.901 225 Q HN 0.423 nan 8.270 nan 0.000 0.429 226 N N -0.829 117.858 118.700 -0.020 0.000 2.244 226 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 226 N C 1.167 176.680 175.510 0.005 0.000 1.016 226 N CA 1.309 54.367 53.050 0.012 0.000 0.866 226 N CB -0.266 38.259 38.487 0.063 0.000 0.980 226 N HN 0.341 nan 8.380 nan 0.000 0.430 227 A N -0.886 121.927 122.820 -0.012 0.000 2.208 227 A HA 0.354 4.673 4.320 -0.000 0.000 0.209 227 A C 1.594 179.169 177.584 -0.016 0.000 1.161 227 A CA 0.755 52.782 52.037 -0.016 0.000 0.782 227 A CB -0.675 18.303 19.000 -0.036 0.000 0.816 227 A HN 0.483 nan 8.150 nan 0.000 0.477 228 G N -1.499 107.289 108.800 -0.019 0.000 2.159 228 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 228 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 228 G C 0.120 174.996 174.900 -0.040 0.000 0.977 228 G CA 0.439 45.536 45.100 -0.004 0.000 0.652 228 G HN 0.463 nan 8.290 nan 0.000 0.531 229 L N -0.073 121.087 121.223 -0.104 0.000 2.454 229 L HA 0.805 5.145 4.340 -0.000 0.000 0.256 229 L C 1.112 177.922 176.870 -0.100 0.000 1.136 229 L CA -0.799 53.936 54.840 -0.175 0.000 0.804 229 L CB 1.219 43.151 42.059 -0.213 0.000 1.181 229 L HN 0.356 nan 8.230 nan 0.000 0.469 230 V N -2.738 117.119 119.914 -0.095 0.000 3.155 230 V HA 0.961 5.081 4.120 -0.000 0.000 0.313 230 V C -0.462 175.584 176.094 -0.080 0.000 1.162 230 V CA -0.290 61.971 62.300 -0.064 0.000 1.048 230 V CB 1.877 33.684 31.823 -0.026 0.000 1.092 230 V HN 0.876 nan 8.190 nan 0.000 0.447 231 T N -0.631 113.872 114.554 -0.086 0.000 2.654 231 T HA 0.556 4.906 4.350 -0.000 0.000 0.303 231 T C -2.132 172.479 174.700 -0.148 0.000 1.656 231 T CA 0.306 62.333 62.100 -0.123 0.000 0.971 231 T CB 1.503 70.308 68.868 -0.105 0.000 1.811 231 T HN 2.006 nan 8.240 nan 0.000 0.483 232 V N 1.669 121.460 119.914 -0.206 0.000 2.733 232 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 232 V C -0.474 175.528 176.094 -0.153 0.000 1.084 232 V CA -0.283 61.901 62.300 -0.193 0.000 0.905 232 V CB 2.118 33.781 31.823 -0.268 0.000 1.010 232 V HN 1.054 nan 8.190 nan 0.000 0.424 233 T N 5.224 119.724 114.554 -0.091 0.000 2.738 233 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 233 T C 0.181 174.856 174.700 -0.042 0.000 0.913 233 T CA 0.386 62.450 62.100 -0.059 0.000 1.103 233 T CB 0.053 68.900 68.868 -0.035 0.000 0.880 233 T HN 1.021 nan 8.240 nan 0.000 0.526 234 T N -0.274 114.257 114.554 -0.040 0.000 2.885 234 T HA 0.651 5.000 4.350 -0.000 0.000 0.285 234 T C 0.107 174.812 174.700 0.007 0.000 1.019 234 T CA -0.974 61.128 62.100 0.003 0.000 1.010 234 T CB 1.740 70.625 68.868 0.029 0.000 1.022 234 T HN 0.420 nan 8.240 nan 0.000 0.466 235 T N 0.164 114.739 114.554 0.036 0.000 3.327 235 T HA 0.429 4.778 4.350 -0.000 0.000 0.373 235 T C -2.517 172.210 174.700 0.044 0.000 1.589 235 T CA -1.517 60.601 62.100 0.029 0.000 1.497 235 T CB 0.037 68.936 68.868 0.051 0.000 1.032 235 T HN 0.603 nan 8.240 nan 0.000 0.640 236 P HA 0.055 nan 4.420 nan 0.000 0.250 236 P C 0.122 177.422 177.300 -0.000 0.000 1.161 236 P CA -0.478 62.634 63.100 0.020 0.000 0.863 236 P CB 0.213 31.926 31.700 0.021 0.000 0.827 237 L N 3.760 124.971 121.223 -0.022 0.000 2.499 237 L HA 0.073 4.412 4.340 -0.000 0.000 0.273 237 L C 1.217 178.069 176.870 -0.031 0.000 1.195 237 L CA 0.746 55.571 54.840 -0.024 0.000 0.882 237 L CB -0.657 41.340 42.059 -0.103 0.000 1.133 237 L HN 0.549 nan 8.230 nan 0.000 0.483 238 N N 2.120 120.814 118.700 -0.010 0.000 2.878 238 N HA -0.221 4.519 4.740 -0.000 0.000 0.247 238 N C 0.620 176.126 175.510 -0.007 0.000 1.021 238 N CA 1.187 54.230 53.050 -0.011 0.000 0.873 238 N CB -1.148 37.322 38.487 -0.027 0.000 1.128 238 N HN 0.806 nan 8.380 nan 0.000 0.571 239 C N -0.879 118.418 119.300 -0.004 0.000 2.780 239 C HA 0.223 4.682 4.460 -0.000 0.000 0.267 239 C C 2.599 177.599 174.990 0.017 0.000 1.266 239 C CA 0.368 59.389 59.018 0.004 0.000 1.709 239 C CB -0.918 26.825 27.740 0.005 0.000 1.975 239 C HN 0.603 nan 8.230 nan 0.000 0.582 240 G N 3.078 111.884 108.800 0.010 0.000 2.764 240 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 240 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 240 G C -0.453 174.489 174.900 0.070 0.000 1.259 240 G CA 1.653 46.769 45.100 0.025 0.000 0.793 240 G HN 0.358 nan 8.290 nan 0.000 0.633 241 P HA -0.078 nan 4.420 nan 0.000 0.216 241 P C 1.967 179.300 177.300 0.055 0.000 1.153 241 P CA 1.449 64.583 63.100 0.057 0.000 0.858 241 P CB -0.135 31.587 31.700 0.037 0.000 0.789 242 R N -0.778 119.747 120.500 0.043 0.000 2.096 242 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 242 R C 2.272 178.606 176.300 0.057 0.000 1.127 242 R CA 1.064 57.187 56.100 0.038 0.000 0.968 242 R CB -0.932 29.381 30.300 0.022 0.000 0.861 242 R HN 0.243 nan 8.270 nan 0.000 0.440 243 L N -0.102 121.172 121.223 0.085 0.000 2.313 243 L HA -0.026 4.313 4.340 -0.000 0.000 0.214 243 L C 2.634 179.604 176.870 0.167 0.000 1.119 243 L CA 0.754 55.670 54.840 0.127 0.000 0.809 243 L CB -0.314 41.833 42.059 0.148 0.000 0.933 243 L HN 0.139 nan 8.230 nan 0.000 0.449 244 R N 0.412 121.013 120.500 0.168 0.000 2.064 244 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 244 R C 2.297 178.595 176.300 -0.003 0.000 1.144 244 R CA 1.703 57.861 56.100 0.096 0.000 0.932 244 R CB -0.295 30.073 30.300 0.114 0.000 0.833 244 R HN 0.093 nan 8.270 nan 0.000 0.429 245 V N 2.268 122.191 119.914 0.015 0.000 2.278 245 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 245 V C 2.464 178.559 176.094 0.002 0.000 1.062 245 V CA 2.053 64.354 62.300 0.002 0.000 1.038 245 V CB -0.747 31.082 31.823 0.012 0.000 0.646 245 V HN 0.463 nan 8.190 nan 0.000 0.447 246 L N -0.532 120.703 121.223 0.021 0.000 2.046 246 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 246 L C 1.944 178.821 176.870 0.012 0.000 1.077 246 L CA 2.088 56.942 54.840 0.023 0.000 0.747 246 L CB -0.131 41.951 42.059 0.038 0.000 0.896 246 L HN 0.350 nan 8.230 nan 0.000 0.432 247 L N -0.408 120.815 121.223 0.001 0.000 2.653 247 L HA 0.273 4.613 4.340 -0.000 0.000 0.231 247 L C 1.272 178.098 176.870 -0.075 0.000 1.153 247 L CA 0.504 55.330 54.840 -0.023 0.000 0.933 247 L CB -0.085 41.967 42.059 -0.011 0.000 1.175 247 L HN 0.410 nan 8.230 nan 0.000 0.473 248 G N 0.356 109.114 108.800 -0.071 0.000 2.198 248 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 248 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 248 G C 0.183 175.002 174.900 -0.135 0.000 1.025 248 G CA -0.182 44.870 45.100 -0.080 0.000 0.769 248 G HN 0.182 nan 8.290 nan 0.000 0.507 249 R N 0.417 120.785 120.500 -0.221 0.000 2.490 249 R HA 0.391 4.731 4.340 -0.000 0.000 0.280 249 R C -1.807 174.354 176.300 -0.231 0.000 1.077 249 R CA -2.246 53.651 56.100 -0.338 0.000 1.065 249 R CB 0.079 29.952 30.300 -0.711 0.000 1.003 249 R HN 0.271 nan 8.270 nan 0.000 0.470 250 P HA -0.002 nan 4.420 nan 0.000 0.272 250 P C 0.494 177.717 177.300 -0.128 0.000 1.240 250 P CA -0.153 62.877 63.100 -0.116 0.000 0.791 250 P CB 0.539 32.203 31.700 -0.061 0.000 0.978 251 S N 0.190 115.899 115.700 0.016 0.000 2.515 251 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 251 S C 1.418 176.044 174.600 0.045 0.000 0.987 251 S CA 0.441 58.662 58.200 0.036 0.000 0.936 251 S CB -1.207 62.042 63.200 0.081 0.000 0.766 251 S HN 0.647 nan 8.310 nan 0.000 0.528 252 H N 0.223 119.282 119.070 -0.018 0.000 2.533 252 H HA 0.394 4.950 4.556 -0.000 0.000 0.271 252 H C -0.342 174.930 175.328 -0.092 0.000 1.000 252 H CA -0.120 55.837 56.048 -0.151 0.000 1.149 252 H CB -0.371 29.139 29.762 -0.420 0.000 1.375 252 H HN 0.529 nan 8.280 nan 0.000 0.582 253 E N 1.670 121.713 120.200 -0.261 0.000 2.158 253 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 253 E C -0.736 175.973 176.600 0.181 0.000 0.911 253 E CA -0.662 55.688 56.400 -0.083 0.000 0.767 253 E CB 2.060 31.623 29.700 -0.227 0.000 1.120 253 E HN 0.251 nan 8.360 nan 0.000 0.405 254 K N 2.202 122.733 120.400 0.219 0.000 2.270 254 K HA 0.317 4.637 4.320 -0.000 0.000 0.255 254 K C -0.689 175.905 176.600 -0.009 0.000 0.936 254 K CA -0.961 55.420 56.287 0.157 0.000 0.809 254 K CB 1.754 34.288 32.500 0.057 0.000 1.131 254 K HN 0.282 nan 8.250 nan 0.000 0.427 255 L N 3.567 124.634 121.223 -0.260 0.000 2.453 255 L HA 0.060 4.399 4.340 -0.000 0.000 0.272 255 L C 0.203 176.846 176.870 -0.378 0.000 1.182 255 L CA 0.395 54.755 54.840 -0.801 0.000 0.858 255 L CB 0.545 42.198 42.059 -0.677 0.000 1.120 255 L HN 0.780 nan 8.230 nan 0.000 0.474 256 L N 5.476 126.474 121.223 -0.375 0.000 2.515 256 L HA 0.419 4.759 4.340 -0.000 0.000 0.202 256 L C -0.216 176.557 176.870 -0.162 0.000 1.056 256 L CA 0.930 55.655 54.840 -0.192 0.000 0.847 256 L CB 0.767 42.746 42.059 -0.134 0.000 1.131 256 L HN 0.543 nan 8.230 nan 0.000 0.484 257 V N -2.143 117.653 119.914 -0.197 0.000 3.178 257 V HA 0.449 4.568 4.120 -0.000 0.000 0.302 257 V C -1.183 174.834 176.094 -0.128 0.000 1.262 257 V CA -0.939 61.285 62.300 -0.126 0.000 1.030 257 V CB 1.877 33.655 31.823 -0.074 0.000 1.074 257 V HN 0.030 nan 8.190 nan 0.000 0.438 258 L N 2.468 123.646 121.223 -0.075 0.000 2.365 258 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 258 L C -1.492 175.353 176.870 -0.042 0.000 1.000 258 L CA -0.774 54.038 54.840 -0.046 0.000 0.819 258 L CB 1.704 43.753 42.059 -0.016 0.000 1.284 258 L HN 0.725 nan 8.230 nan 0.000 0.418 259 L N 6.709 127.913 121.223 -0.032 0.000 2.427 259 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 259 L C -2.393 174.444 176.870 -0.055 0.000 0.989 259 L CA -1.726 53.081 54.840 -0.057 0.000 0.865 259 L CB 2.079 44.124 42.059 -0.023 0.000 1.209 259 L HN 0.420 nan 8.230 nan 0.000 0.430 260 P HA 0.166 nan 4.420 nan 0.000 0.282 260 P C -0.674 176.572 177.300 -0.091 0.000 1.274 260 P CA -0.135 62.906 63.100 -0.097 0.000 0.770 260 P CB 1.407 32.956 31.700 -0.251 0.000 0.867 261 V N 3.730 123.620 119.914 -0.040 0.000 2.495 261 V HA 0.898 5.018 4.120 -0.000 0.000 0.298 261 V C 0.724 176.787 176.094 -0.052 0.000 1.031 261 V CA 0.012 62.278 62.300 -0.057 0.000 0.871 261 V CB 1.483 33.275 31.823 -0.052 0.000 0.988 261 V HN 0.901 nan 8.190 nan 0.000 0.432 262 G N 2.853 111.598 108.800 -0.092 0.000 2.364 262 G HA2 0.400 4.360 3.960 -0.000 0.000 0.286 262 G HA3 0.400 4.360 3.960 -0.000 0.000 0.286 262 G C -2.032 172.747 174.900 -0.203 0.000 1.241 262 G CA -0.630 44.394 45.100 -0.126 0.000 0.887 262 G HN 0.329 nan 8.290 nan 0.000 0.484 263 Y N 1.860 122.178 120.300 0.030 0.000 2.320 263 Y HA 0.469 5.019 4.550 -0.001 0.000 0.324 263 Y C -1.539 174.381 175.900 0.033 0.000 1.190 263 Y CA -1.852 56.263 58.100 0.025 0.000 1.215 263 Y CB 1.147 39.621 38.460 0.024 0.000 1.221 263 Y HN 0.202 nan 8.280 nan 0.000 0.486 264 P HA -0.032 nan 4.420 nan 0.000 0.266 264 P C -0.330 177.056 177.300 0.144 0.000 1.195 264 P CA 0.045 63.231 63.100 0.142 0.000 0.768 264 P CB 0.789 32.556 31.700 0.112 0.000 0.838 265 S N 2.029 117.819 115.700 0.150 0.000 2.560 265 S HA 0.009 4.479 4.470 -0.000 0.000 0.284 265 S C 1.701 176.337 174.600 0.059 0.000 1.327 265 S CA -0.397 57.873 58.200 0.116 0.000 1.055 265 S CB 0.005 63.297 63.200 0.153 0.000 0.868 265 S HN 0.446 nan 8.310 nan 0.000 0.506 266 R N 1.514 122.032 120.500 0.029 0.000 2.133 266 R HA -0.187 4.152 4.340 -0.000 0.000 0.247 266 R C 0.039 176.327 176.300 -0.020 0.000 1.151 266 R CA 1.982 58.082 56.100 0.000 0.000 0.971 266 R CB -0.163 30.130 30.300 -0.012 0.000 0.866 266 R HN 0.750 nan 8.270 nan 0.000 0.447 267 D N -1.237 119.137 120.400 -0.043 0.000 2.957 267 D HA 0.197 4.837 4.640 -0.000 0.000 0.352 267 D C -0.663 175.533 176.300 -0.173 0.000 1.352 267 D CA -0.323 53.623 54.000 -0.089 0.000 0.831 267 D CB 0.373 41.116 40.800 -0.096 0.000 1.147 267 D HN 0.212 nan 8.370 nan 0.000 0.467 268 A N 0.773 123.527 122.820 -0.110 0.000 2.466 268 A HA 0.543 4.863 4.320 -0.000 0.000 0.238 268 A C 0.813 178.296 177.584 -0.168 0.000 1.074 268 A CA 0.098 52.051 52.037 -0.141 0.000 0.774 268 A CB 0.205 19.282 19.000 0.129 0.000 1.015 268 A HN 0.439 nan 8.150 nan 0.000 0.498 269 T N -1.807 112.611 114.554 -0.227 0.000 2.926 269 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 269 T C -0.283 174.511 174.700 0.156 0.000 1.054 269 T CA -0.055 62.013 62.100 -0.054 0.000 1.015 269 T CB 1.100 69.893 68.868 -0.126 0.000 1.167 269 T HN 1.896 nan 8.240 nan 0.000 0.526 270 V N -2.295 117.682 119.914 0.105 0.000 2.971 270 V HA 0.791 4.910 4.120 -0.000 0.000 0.309 270 V C -3.025 173.117 176.094 0.079 0.000 1.130 270 V CA -2.332 60.038 62.300 0.117 0.000 0.964 270 V CB 0.607 32.476 31.823 0.076 0.000 1.029 270 V HN 0.881 nan 8.190 nan 0.000 0.427 271 P HA 0.270 nan 4.420 nan 0.000 0.269 271 P C -0.782 176.541 177.300 0.038 0.000 1.215 271 P CA 0.110 63.243 63.100 0.056 0.000 0.780 271 P CB 0.297 32.031 31.700 0.056 0.000 0.898 272 D N 1.539 121.957 120.400 0.030 0.000 2.558 272 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 272 D C -0.422 175.890 176.300 0.021 0.000 1.143 272 D CA 0.073 54.086 54.000 0.021 0.000 1.010 272 D CB -0.722 40.088 40.800 0.016 0.000 1.068 272 D HN 0.199 nan 8.370 nan 0.000 0.511 273 L N 2.105 123.340 121.223 0.021 0.000 2.360 273 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 273 L C 0.599 177.479 176.870 0.016 0.000 1.057 273 L CA -0.955 53.897 54.840 0.019 0.000 0.803 273 L CB 1.046 43.118 42.059 0.021 0.000 1.207 273 L HN -0.183 nan 8.230 nan 0.000 0.445 274 K N 2.709 123.118 120.400 0.016 0.000 2.265 274 K HA 0.448 4.768 4.320 -0.000 0.000 0.267 274 K C -0.458 176.153 176.600 0.019 0.000 0.994 274 K CA -0.517 55.780 56.287 0.017 0.000 0.860 274 K CB 1.600 34.110 32.500 0.017 0.000 1.099 274 K HN 0.462 nan 8.250 nan 0.000 0.448 275 R N 1.549 122.064 120.500 0.024 0.000 2.641 275 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 275 R C 0.256 176.573 176.300 0.029 0.000 1.074 275 R CA -0.222 55.896 56.100 0.030 0.000 1.133 275 R CB 0.634 30.960 30.300 0.044 0.000 1.029 275 R HN 0.339 nan 8.270 nan 0.000 0.488 276 K N 1.173 121.586 120.400 0.023 0.000 2.382 276 K HA 0.092 4.412 4.320 -0.000 0.000 0.275 276 K C 0.044 176.655 176.600 0.018 0.000 1.009 276 K CA -0.211 56.085 56.287 0.016 0.000 0.970 276 K CB 0.760 33.265 32.500 0.008 0.000 0.934 276 K HN 0.584 nan 8.250 nan 0.000 0.479 277 A N 2.613 125.439 122.820 0.011 0.000 2.445 277 A HA -0.016 4.304 4.320 -0.000 0.000 0.242 277 A C 1.257 178.835 177.584 -0.010 0.000 1.075 277 A CA -0.350 51.689 52.037 0.004 0.000 0.777 277 A CB 0.165 19.167 19.000 0.003 0.000 1.013 277 A HN 0.852 nan 8.150 nan 0.000 0.493 278 L N 1.194 122.400 121.223 -0.028 0.000 2.085 278 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 278 L C 1.769 178.620 176.870 -0.031 0.000 1.080 278 L CA 2.983 57.796 54.840 -0.045 0.000 0.776 278 L CB -0.579 41.438 42.059 -0.070 0.000 0.891 278 L HN 0.889 nan 8.230 nan 0.000 0.437 279 D N -2.120 118.267 120.400 -0.022 0.000 2.336 279 D HA -0.110 4.530 4.640 -0.000 0.000 0.229 279 D C 1.470 177.761 176.300 -0.015 0.000 1.061 279 D CA 0.523 54.512 54.000 -0.018 0.000 0.875 279 D CB -0.296 40.496 40.800 -0.013 0.000 0.904 279 D HN 0.598 nan 8.370 nan 0.000 0.525 280 Q N -0.296 119.496 119.800 -0.013 0.000 2.247 280 Q HA 0.291 4.631 4.340 -0.000 0.000 0.211 280 Q C 1.444 177.437 176.000 -0.013 0.000 0.861 280 Q CA 0.116 55.913 55.803 -0.011 0.000 0.949 280 Q CB 0.592 29.326 28.738 -0.006 0.000 1.115 280 Q HN 0.554 nan 8.270 nan 0.000 0.507 281 I N -4.172 116.389 120.570 -0.016 0.000 4.240 281 I HA 0.388 4.558 4.170 -0.000 0.000 0.331 281 I C 0.088 176.192 176.117 -0.021 0.000 1.381 281 I CA -0.226 61.064 61.300 -0.016 0.000 1.136 281 I CB 0.795 38.789 38.000 -0.011 0.000 1.137 281 I HN -0.057 nan 8.210 nan 0.000 0.411 282 M N 2.335 121.920 119.600 -0.025 0.000 2.267 282 M HA 0.601 5.081 4.480 -0.000 0.000 0.289 282 M C -2.147 174.133 176.300 -0.033 0.000 1.043 282 M CA -0.611 54.671 55.300 -0.029 0.000 0.928 282 M CB 2.840 35.421 32.600 -0.033 0.000 1.613 282 M HN -0.090 nan 8.290 nan 0.000 0.450 283 V N 3.628 123.517 119.914 -0.041 0.000 2.483 283 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 283 V C -0.412 175.634 176.094 -0.080 0.000 1.027 283 V CA -0.465 61.801 62.300 -0.056 0.000 0.855 283 V CB 2.274 34.065 31.823 -0.053 0.000 0.995 283 V HN 0.884 nan 8.190 nan 0.000 0.424 284 T N 4.856 119.345 114.554 -0.108 0.000 2.744 284 T HA 0.521 4.870 4.350 -0.000 0.000 0.291 284 T C -0.259 174.244 174.700 -0.329 0.000 0.957 284 T CA -0.278 61.730 62.100 -0.153 0.000 1.002 284 T CB 1.257 70.063 68.868 -0.103 0.000 0.919 284 T HN 0.346 nan 8.240 nan 0.000 0.468 285 V N 5.831 125.573 119.914 -0.286 0.000 2.350 285 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 285 V C -0.365 175.565 176.094 -0.272 0.000 1.014 285 V CA -0.908 61.198 62.300 -0.323 0.000 0.831 285 V CB 0.469 32.203 31.823 -0.149 0.000 1.000 285 V HN 0.992 nan 8.190 nan 0.000 0.433 286 H N 0.000 119.067 119.070 -0.005 0.000 2.539 286 H HA 0.000 4.557 4.556 0.001 0.000 0.296 286 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 286 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496