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 1q9q_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.546 176.600 -0.090 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 1.880 121.666 119.914 -0.213 0.000 2.572 2 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 2 V C 0.084 176.040 176.094 -0.230 0.000 1.039 2 V CA 0.073 62.181 62.300 -0.319 0.000 1.055 2 V CB 0.964 32.161 31.823 -1.043 0.000 0.969 2 V HN 0.266 nan 8.190 nan 0.000 0.482 3 K N 5.043 125.392 120.400 -0.085 0.000 2.443 3 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 3 K C -1.609 175.002 176.600 0.018 0.000 0.933 3 K CA -0.702 55.562 56.287 -0.038 0.000 0.792 3 K CB 2.371 34.848 32.500 -0.038 0.000 1.185 3 K HN 0.343 nan 8.250 nan 0.000 0.425 4 L N 1.895 123.140 121.223 0.037 0.000 2.406 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 4 L C -0.791 176.108 176.870 0.048 0.000 0.980 4 L CA -0.790 54.081 54.840 0.051 0.000 0.831 4 L CB 2.061 44.165 42.059 0.075 0.000 1.253 4 L HN 0.246 nan 8.230 nan 0.000 0.406 5 V N 2.201 122.128 119.914 0.021 0.000 2.488 5 V HA 0.436 4.556 4.120 -0.000 0.000 0.293 5 V C -0.319 175.801 176.094 0.043 0.000 1.027 5 V CA -0.787 61.535 62.300 0.036 0.000 0.862 5 V CB 1.671 33.501 31.823 0.011 0.000 1.008 5 V HN 0.664 nan 8.190 nan 0.000 0.428 6 E N 2.065 122.319 120.200 0.090 0.000 2.349 6 E HA 0.744 5.094 4.350 -0.000 0.000 0.265 6 E C -0.258 176.400 176.600 0.097 0.000 1.064 6 E CA -0.053 56.431 56.400 0.141 0.000 0.886 6 E CB 1.284 31.123 29.700 0.232 0.000 1.036 6 E HN 0.671 nan 8.360 nan 0.000 0.413 7 S N -0.256 115.504 115.700 0.100 0.000 2.607 7 S HA 0.697 5.167 4.470 -0.000 0.000 0.273 7 S C 0.357 174.977 174.600 0.034 0.000 1.148 7 S CA -0.351 57.877 58.200 0.048 0.000 0.833 7 S CB 1.882 65.099 63.200 0.029 0.000 1.130 7 S HN 0.787 nan 8.310 nan 0.000 0.470 8 G N 0.242 109.038 108.800 -0.007 0.000 2.231 8 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.206 8 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.206 8 G C 0.459 175.310 174.900 -0.081 0.000 0.996 8 G CA -0.121 44.954 45.100 -0.042 0.000 0.645 8 G HN 1.166 nan 8.290 nan 0.000 0.498 9 G N -0.057 108.702 108.800 -0.068 0.000 2.636 9 G HA2 0.707 4.667 3.960 -0.000 0.000 0.246 9 G HA3 0.707 4.667 3.960 -0.000 0.000 0.246 9 G C 0.651 175.504 174.900 -0.078 0.000 1.216 9 G CA 1.154 46.204 45.100 -0.082 0.000 0.854 9 G HN 1.771 nan 8.290 nan 0.000 0.572 10 G N -0.933 107.820 108.800 -0.077 0.000 2.345 10 G HA2 0.439 4.399 3.960 -0.000 0.000 0.285 10 G HA3 0.439 4.399 3.960 -0.000 0.000 0.285 10 G C -1.620 173.247 174.900 -0.054 0.000 1.297 10 G CA -0.526 44.529 45.100 -0.075 0.000 0.875 10 G HN 1.173 nan 8.290 nan 0.000 0.506 11 L N 0.522 121.724 121.223 -0.035 0.000 2.305 11 L HA 0.834 5.174 4.340 -0.000 0.000 0.281 11 L C 0.028 176.911 176.870 0.021 0.000 1.085 11 L CA -0.572 54.279 54.840 0.018 0.000 0.813 11 L CB 1.218 43.318 42.059 0.069 0.000 1.157 11 L HN 1.080 nan 8.230 nan 0.000 0.436 12 V N 5.298 125.233 119.914 0.035 0.000 2.971 12 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 12 V C -0.640 175.480 176.094 0.044 0.000 1.130 12 V CA -0.602 61.709 62.300 0.018 0.000 0.964 12 V CB 2.366 34.175 31.823 -0.023 0.000 1.029 12 V HN 0.914 nan 8.190 nan 0.000 0.427 13 Q N 2.070 121.890 119.800 0.033 0.000 2.306 13 Q HA 0.395 4.735 4.340 -0.000 0.000 0.241 13 Q C 0.164 176.182 176.000 0.031 0.000 0.948 13 Q CA -0.109 55.716 55.803 0.038 0.000 0.886 13 Q CB 1.298 30.052 28.738 0.027 0.000 1.227 13 Q HN 0.830 nan 8.270 nan 0.000 0.457 14 S N 0.086 115.807 115.700 0.036 0.000 2.558 14 S HA 0.223 4.693 4.470 -0.000 0.000 0.293 14 S C 1.084 175.697 174.600 0.022 0.000 1.292 14 S CA 1.046 59.266 58.200 0.033 0.000 1.063 14 S CB -0.258 62.961 63.200 0.031 0.000 0.831 14 S HN 0.887 nan 8.310 nan 0.000 0.499 15 G N 3.095 111.908 108.800 0.022 0.000 2.199 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 15 G C 0.578 175.481 174.900 0.005 0.000 0.982 15 G CA 0.232 45.340 45.100 0.013 0.000 0.632 15 G HN 1.257 nan 8.290 nan 0.000 0.529 16 G N -0.433 108.368 108.800 0.002 0.000 2.588 16 G HA2 0.605 4.565 3.960 -0.000 0.000 0.281 16 G HA3 0.605 4.565 3.960 -0.000 0.000 0.281 16 G C 0.005 174.887 174.900 -0.030 0.000 1.236 16 G CA 0.726 45.818 45.100 -0.014 0.000 0.969 16 G HN 0.911 nan 8.290 nan 0.000 0.504 17 S N -1.463 114.205 115.700 -0.053 0.000 2.600 17 S HA 0.720 5.190 4.470 -0.000 0.000 0.300 17 S C -1.213 173.315 174.600 -0.120 0.000 1.087 17 S CA -0.395 57.752 58.200 -0.088 0.000 0.965 17 S CB 1.822 64.974 63.200 -0.081 0.000 1.089 17 S HN 0.635 nan 8.310 nan 0.000 0.496 18 L N 1.750 122.862 121.223 -0.184 0.000 2.549 18 L HA 0.591 4.931 4.340 -0.000 0.000 0.259 18 L C -1.150 175.555 176.870 -0.275 0.000 0.934 18 L CA -0.302 54.413 54.840 -0.209 0.000 0.865 18 L CB 1.922 43.842 42.059 -0.232 0.000 1.352 18 L HN 0.723 nan 8.230 nan 0.000 0.410 19 R N 4.419 124.787 120.500 -0.219 0.000 2.437 19 R HA 0.790 5.130 4.340 -0.000 0.000 0.310 19 R C -1.641 174.554 176.300 -0.174 0.000 0.955 19 R CA -0.593 55.378 56.100 -0.216 0.000 0.851 19 R CB 1.103 31.318 30.300 -0.142 0.000 1.161 19 R HN 0.741 nan 8.270 nan 0.000 0.446 20 L N 2.687 123.760 121.223 -0.249 0.000 2.344 20 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 20 L C 0.051 176.976 176.870 0.091 0.000 1.035 20 L CA -0.824 53.918 54.840 -0.164 0.000 0.807 20 L CB 1.906 43.712 42.059 -0.421 0.000 1.237 20 L HN 0.768 nan 8.230 nan 0.000 0.442 21 S N -0.003 115.811 115.700 0.190 0.000 2.599 21 S HA 0.642 5.112 4.470 -0.000 0.000 0.294 21 S C -0.915 173.806 174.600 0.202 0.000 1.094 21 S CA -0.811 57.481 58.200 0.154 0.000 0.931 21 S CB 2.022 65.267 63.200 0.074 0.000 1.093 21 S HN 0.757 nan 8.310 nan 0.000 0.488 22 c N 2.297 120.909 118.600 0.020 0.000 2.571 22 c HA 0.793 5.363 4.570 -0.000 0.000 0.343 22 c C 0.165 174.168 174.090 -0.145 0.000 1.082 22 c CA -0.072 56.240 56.329 -0.028 0.000 1.339 22 c CB -0.507 41.910 42.510 -0.155 0.000 1.893 22 c HN 1.236 nan 8.230 nan 0.000 0.445 23 A N 4.927 127.673 122.820 -0.123 0.000 2.366 23 A HA 0.763 5.083 4.320 -0.000 0.000 0.272 23 A C 0.507 177.997 177.584 -0.157 0.000 1.135 23 A CA 0.379 52.310 52.037 -0.176 0.000 0.804 23 A CB 0.464 19.388 19.000 -0.128 0.000 1.064 23 A HN 1.432 nan 8.150 nan 0.000 0.499 24 T N -0.492 113.910 114.554 -0.254 0.000 2.924 24 T HA 0.858 5.208 4.350 -0.000 0.000 0.291 24 T C -0.296 174.219 174.700 -0.309 0.000 1.045 24 T CA 0.054 62.032 62.100 -0.204 0.000 1.015 24 T CB 1.560 70.338 68.868 -0.151 0.000 1.103 24 T HN 1.948 nan 8.240 nan 0.000 0.496 25 S N -0.821 114.726 115.700 -0.255 0.000 2.595 25 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 25 S C 0.611 175.116 174.600 -0.159 0.000 1.145 25 S CA -0.064 57.979 58.200 -0.262 0.000 0.825 25 S CB 0.873 63.977 63.200 -0.161 0.000 1.107 25 S HN 2.510 nan 8.310 nan 0.000 0.461 26 G N 0.086 108.810 108.800 -0.127 0.000 2.175 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.244 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.244 26 G C -0.193 174.782 174.900 0.125 0.000 0.982 26 G CA 0.577 45.673 45.100 -0.006 0.000 0.641 26 G HN 2.068 nan 8.290 nan 0.000 0.527 27 F N -1.910 118.015 119.950 -0.041 0.000 2.686 27 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 27 F C -0.135 175.738 175.800 0.122 0.000 1.128 27 F CA -0.918 57.096 58.000 0.023 0.000 0.946 27 F CB 0.593 39.544 39.000 -0.081 0.000 1.336 27 F HN -0.021 nan 8.300 nan 0.000 0.457 28 T N 3.458 118.231 114.554 0.367 0.000 2.978 28 T HA 0.070 4.420 4.350 -0.000 0.000 0.278 28 T C 0.793 175.756 174.700 0.438 0.000 0.945 28 T CA 0.054 62.321 62.100 0.278 0.000 1.070 28 T CB -0.588 68.431 68.868 0.252 0.000 0.948 28 T HN 0.591 nan 8.240 nan 0.000 0.617 29 F N 3.813 123.736 119.950 -0.044 0.000 2.085 29 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 29 F C 2.642 178.614 175.800 0.287 0.000 1.096 29 F CA 2.375 60.394 58.000 0.032 0.000 1.227 29 F CB -0.733 38.154 39.000 -0.189 0.000 0.983 29 F HN 0.577 nan 8.300 nan 0.000 0.482 30 T N -3.024 111.686 114.554 0.260 0.000 2.977 30 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 30 T C 1.471 176.236 174.700 0.109 0.000 1.105 30 T CA 1.351 63.568 62.100 0.195 0.000 1.116 30 T CB -0.564 68.471 68.868 0.277 0.000 0.878 30 T HN 0.221 nan 8.240 nan 0.000 0.509 31 D N 0.096 120.569 120.400 0.122 0.000 2.347 31 D HA 0.126 4.766 4.640 -0.000 0.000 0.215 31 D C -0.408 175.750 176.300 -0.237 0.000 0.976 31 D CA 0.542 54.497 54.000 -0.076 0.000 0.884 31 D CB -0.037 40.677 40.800 -0.143 0.000 0.915 31 D HN 0.533 nan 8.370 nan 0.000 0.526 32 Y N -0.634 119.692 120.300 0.044 0.000 2.429 32 Y HA 0.278 4.828 4.550 0.000 0.000 0.342 32 Y C 0.031 175.955 175.900 0.040 0.000 1.004 32 Y CA -1.214 56.911 58.100 0.041 0.000 1.075 32 Y CB 0.889 39.385 38.460 0.060 0.000 1.214 32 Y HN -0.214 nan 8.280 nan 0.000 0.455 33 Y N 2.744 123.034 120.300 -0.016 0.000 2.379 33 Y HA 0.279 4.829 4.550 -0.000 0.000 0.337 33 Y C 0.084 175.961 175.900 -0.038 0.000 1.238 33 Y CA -0.579 57.456 58.100 -0.109 0.000 1.405 33 Y CB 0.548 38.855 38.460 -0.255 0.000 1.310 33 Y HN 0.333 nan 8.280 nan 0.000 0.569 34 M N 1.683 121.352 119.600 0.116 0.000 2.393 34 M HA 0.342 4.822 4.480 -0.000 0.000 0.299 34 M C -0.705 175.664 176.300 0.114 0.000 1.103 34 M CA -0.666 54.664 55.300 0.049 0.000 0.910 34 M CB 2.045 34.639 32.600 -0.011 0.000 1.659 34 M HN 0.479 nan 8.290 nan 0.000 0.445 35 S N 1.130 116.851 115.700 0.036 0.000 2.607 35 S HA 0.740 5.210 4.470 -0.000 0.000 0.303 35 S C -1.626 172.894 174.600 -0.134 0.000 1.086 35 S CA -0.536 57.748 58.200 0.141 0.000 0.995 35 S CB 1.526 64.952 63.200 0.376 0.000 1.084 35 S HN 0.599 nan 8.310 nan 0.000 0.507 36 W N 1.011 122.318 121.300 0.012 0.000 2.632 36 W HA 0.691 5.351 4.660 -0.000 0.000 0.328 36 W C -1.036 175.481 176.519 -0.004 0.000 1.044 36 W CA -0.484 56.888 57.345 0.045 0.000 1.225 36 W CB 1.392 30.909 29.460 0.095 0.000 1.396 36 W HN 0.289 nan 8.180 nan 0.000 0.499 37 V N 3.748 123.902 119.914 0.400 0.000 2.841 37 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 37 V C -0.292 176.018 176.094 0.359 0.000 1.090 37 V CA -1.293 61.225 62.300 0.362 0.000 0.930 37 V CB 1.903 34.002 31.823 0.460 0.000 1.014 37 V HN 0.618 nan 8.190 nan 0.000 0.425 38 R N 2.862 123.455 120.500 0.156 0.000 2.912 38 R HA 0.861 5.201 4.340 -0.000 0.000 0.262 38 R C -1.087 175.228 176.300 0.024 0.000 1.057 38 R CA -0.964 55.052 56.100 -0.141 0.000 0.981 38 R CB 2.300 32.169 30.300 -0.719 0.000 1.201 38 R HN 0.625 nan 8.270 nan 0.000 0.484 39 Q N 1.331 121.106 119.800 -0.043 0.000 2.374 39 Q HA 0.369 4.709 4.340 -0.000 0.000 0.250 39 Q C -2.702 173.305 176.000 0.012 0.000 0.918 39 Q CA -2.013 53.826 55.803 0.059 0.000 0.778 39 Q CB 2.642 31.501 28.738 0.201 0.000 1.328 39 Q HN 0.455 nan 8.270 nan 0.000 0.445 40 P HA 0.129 nan 4.420 nan 0.000 0.269 40 P C -2.568 174.762 177.300 0.050 0.000 1.215 40 P CA -0.944 62.178 63.100 0.037 0.000 0.780 40 P CB 0.129 31.859 31.700 0.049 0.000 0.898 41 P HA -0.011 nan 4.420 nan 0.000 0.261 41 P C 0.970 178.305 177.300 0.059 0.000 1.183 41 P CA 1.591 64.725 63.100 0.057 0.000 0.761 41 P CB -0.185 31.554 31.700 0.065 0.000 0.785 42 G N 2.036 110.869 108.800 0.055 0.000 2.168 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 42 G C 0.206 175.134 174.900 0.046 0.000 0.977 42 G CA 0.242 45.372 45.100 0.050 0.000 0.659 42 G HN 0.527 nan 8.290 nan 0.000 0.533 43 K N -0.311 120.119 120.400 0.050 0.000 2.312 43 K HA 0.827 5.147 4.320 -0.000 0.000 0.236 43 K C 0.611 177.242 176.600 0.052 0.000 1.079 43 K CA -0.413 55.903 56.287 0.048 0.000 0.900 43 K CB 1.292 33.822 32.500 0.050 0.000 1.297 43 K HN 0.442 nan 8.250 nan 0.000 0.498 44 A N 0.795 123.646 122.820 0.053 0.000 2.287 44 A HA 0.374 4.694 4.320 -0.000 0.000 0.273 44 A C -0.126 177.509 177.584 0.086 0.000 1.091 44 A CA -0.498 51.574 52.037 0.059 0.000 0.817 44 A CB -0.064 18.969 19.000 0.055 0.000 1.069 44 A HN 0.549 nan 8.150 nan 0.000 0.492 45 L N 0.619 121.903 121.223 0.101 0.000 2.456 45 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 45 L C 0.669 177.646 176.870 0.179 0.000 1.189 45 L CA 0.318 55.257 54.840 0.165 0.000 0.846 45 L CB 0.439 42.608 42.059 0.183 0.000 1.111 45 L HN 0.838 nan 8.230 nan 0.000 0.475 46 E N 2.427 122.750 120.200 0.206 0.000 2.244 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 46 E C -1.540 175.227 176.600 0.278 0.000 0.884 46 E CA -0.789 55.735 56.400 0.208 0.000 0.777 46 E CB 1.134 30.913 29.700 0.132 0.000 1.197 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 6.501 127.885 121.300 0.140 0.000 2.253 47 W HA 0.189 4.849 4.660 -0.000 0.000 0.322 47 W C -0.355 176.257 176.519 0.154 0.000 1.342 47 W CA -0.026 57.410 57.345 0.151 0.000 1.218 47 W CB 0.610 30.136 29.460 0.110 0.000 1.205 47 W HN 0.681 nan 8.180 nan 0.000 0.551 48 L N 5.162 126.027 121.223 -0.597 0.000 2.388 48 L HA 0.515 4.855 4.340 -0.000 0.000 0.209 48 L C 1.239 177.520 176.870 -0.982 0.000 1.061 48 L CA 0.572 55.122 54.840 -0.483 0.000 0.834 48 L CB -0.468 41.594 42.059 0.005 0.000 1.029 48 L HN 0.652 nan 8.230 nan 0.000 0.473 49 G N -0.266 107.549 108.800 -1.643 0.000 2.316 49 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 49 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 49 G C -1.992 172.672 174.900 -0.393 0.000 1.399 49 G CA -0.460 43.859 45.100 -1.302 0.000 0.833 49 G HN -0.088 nan 8.290 nan 0.000 0.565 50 F N -1.175 118.756 119.950 -0.031 0.000 2.664 50 F HA 0.907 5.434 4.527 -0.000 0.000 0.317 50 F C -1.028 174.781 175.800 0.015 0.000 1.108 50 F CA -2.345 55.748 58.000 0.156 0.000 0.957 50 F CB 1.328 40.579 39.000 0.419 0.000 1.365 50 F HN 0.689 nan 8.300 nan 0.000 0.475 51 I N 0.444 121.245 120.570 0.385 0.000 2.846 51 I HA 0.581 4.751 4.170 -0.000 0.000 0.307 51 I C 1.267 177.319 176.117 -0.108 0.000 1.053 51 I CA -0.677 60.732 61.300 0.180 0.000 1.050 51 I CB 2.181 40.279 38.000 0.164 0.000 1.239 51 I HN 1.077 nan 8.210 nan 0.000 0.439 52 G N 4.605 113.252 108.800 -0.254 0.000 2.798 52 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.353 52 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.353 52 G C 0.406 175.284 174.900 -0.037 0.000 0.847 52 G CA 1.377 46.379 45.100 -0.165 0.000 0.674 52 G HN 0.841 nan 8.290 nan 0.000 0.583 53 Y N -1.382 118.875 120.300 -0.073 0.000 3.721 53 Y HA -0.271 4.279 4.550 -0.000 0.000 0.218 53 Y C 1.696 177.578 175.900 -0.030 0.000 1.188 53 Y CA 0.794 58.852 58.100 -0.069 0.000 1.607 53 Y CB -2.849 35.604 38.460 -0.013 0.000 1.496 53 Y HN 0.689 nan 8.280 nan 0.000 0.626 54 T N -2.079 112.519 114.554 0.073 0.000 2.868 54 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 54 T C 0.633 175.401 174.700 0.114 0.000 1.028 54 T CA -0.184 61.973 62.100 0.094 0.000 1.059 54 T CB 2.249 71.162 68.868 0.074 0.000 0.991 54 T HN 0.422 nan 8.240 nan 0.000 0.531 55 T N -0.569 114.058 114.554 0.122 0.000 2.940 55 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 55 T C -1.010 173.639 174.700 -0.086 0.000 1.033 55 T CA -0.992 61.131 62.100 0.039 0.000 1.033 55 T CB 1.774 70.647 68.868 0.009 0.000 1.079 55 T HN 0.668 nan 8.240 nan 0.000 0.496 56 E N 0.570 120.527 120.200 -0.405 0.000 2.383 56 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 56 E C -1.631 174.494 176.600 -0.792 0.000 0.918 56 E CA -0.563 55.574 56.400 -0.439 0.000 0.764 56 E CB 2.409 31.842 29.700 -0.446 0.000 1.252 56 E HN 0.779 nan 8.360 nan 0.000 0.449 57 Y N -0.566 119.702 120.300 -0.054 0.000 2.553 57 Y HA 0.274 4.824 4.550 -0.000 0.000 0.347 57 Y C 0.528 176.418 175.900 -0.017 0.000 1.019 57 Y CA -0.968 57.052 58.100 -0.132 0.000 1.032 57 Y CB 1.785 40.195 38.460 -0.084 0.000 1.284 57 Y HN 0.411 nan 8.280 nan 0.000 0.466 58 S N 0.712 116.452 115.700 0.066 0.000 2.576 58 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 58 S C -2.271 172.387 174.600 0.097 0.000 1.339 58 S CA -0.983 57.329 58.200 0.186 0.000 1.039 58 S CB 1.366 64.655 63.200 0.148 0.000 0.902 58 S HN 0.457 nan 8.310 nan 0.000 0.516 59 P HA -0.087 nan 4.420 nan 0.000 0.222 59 P C 1.615 178.902 177.300 -0.022 0.000 1.147 59 P CA 1.281 64.401 63.100 0.033 0.000 0.790 59 P CB -0.138 31.586 31.700 0.039 0.000 0.780 60 S N -1.222 114.461 115.700 -0.028 0.000 2.474 60 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 60 S C 1.496 175.970 174.600 -0.209 0.000 0.997 60 S CA 1.366 59.517 58.200 -0.083 0.000 0.949 60 S CB -1.180 61.991 63.200 -0.049 0.000 0.766 60 S HN 0.178 nan 8.310 nan 0.000 0.517 61 V N -3.496 116.264 119.914 -0.257 0.000 3.392 61 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 61 V C 0.255 176.133 176.094 -0.360 0.000 1.561 61 V CA -0.625 61.368 62.300 -0.512 0.000 1.056 61 V CB -0.672 30.603 31.823 -0.913 0.000 0.882 61 V HN 0.265 nan 8.190 nan 0.000 0.440 62 K N 1.653 121.940 120.400 -0.188 0.000 2.484 62 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 62 K C 1.349 177.819 176.600 -0.218 0.000 1.013 62 K CA 1.440 57.609 56.287 -0.195 0.000 1.029 62 K CB 0.206 32.694 32.500 -0.021 0.000 0.902 62 K HN 0.949 nan 8.250 nan 0.000 0.481 63 G N 3.446 112.074 108.800 -0.287 0.000 2.217 63 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 63 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 63 G C 0.875 175.686 174.900 -0.149 0.000 0.990 63 G CA 0.523 45.514 45.100 -0.181 0.000 0.627 63 G HN 0.709 nan 8.290 nan 0.000 0.522 64 R N -1.539 118.860 120.500 -0.168 0.000 2.310 64 R HA 0.472 4.812 4.340 -0.000 0.000 0.199 64 R C -0.041 176.373 176.300 0.191 0.000 0.891 64 R CA 0.022 56.100 56.100 -0.038 0.000 1.060 64 R CB 0.334 30.571 30.300 -0.104 0.000 1.188 64 R HN 0.154 nan 8.270 nan 0.000 0.607 65 F N 0.434 120.236 119.950 -0.247 0.000 2.480 65 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 65 F C -0.211 175.394 175.800 -0.325 0.000 1.091 65 F CA -0.967 56.900 58.000 -0.222 0.000 0.972 65 F CB 2.153 41.073 39.000 -0.133 0.000 1.150 65 F HN -0.260 nan 8.300 nan 0.000 0.467 66 T N 4.437 119.005 114.554 0.023 0.000 2.879 66 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 66 T C -0.247 174.581 174.700 0.213 0.000 0.993 66 T CA -0.404 61.750 62.100 0.090 0.000 0.975 66 T CB 1.293 70.177 68.868 0.026 0.000 0.981 66 T HN 0.244 nan 8.240 nan 0.000 0.439 67 I N 3.201 124.022 120.570 0.417 0.000 2.392 67 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 67 I C 0.491 176.789 176.117 0.302 0.000 0.985 67 I CA -0.367 61.145 61.300 0.353 0.000 1.221 67 I CB 1.577 39.809 38.000 0.386 0.000 1.366 67 I HN 0.740 nan 8.210 nan 0.000 0.467 68 S N 6.035 121.929 115.700 0.322 0.000 2.671 68 S HA 0.827 5.297 4.470 -0.000 0.000 0.277 68 S C -0.926 173.887 174.600 0.355 0.000 1.165 68 S CA -1.069 57.294 58.200 0.272 0.000 0.822 68 S CB 2.576 65.893 63.200 0.196 0.000 1.150 68 S HN 0.776 nan 8.310 nan 0.000 0.479 69 R N -0.020 120.643 120.500 0.270 0.000 2.668 69 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 69 R C -2.254 174.181 176.300 0.225 0.000 1.019 69 R CA -0.683 55.598 56.100 0.302 0.000 0.894 69 R CB 1.458 31.907 30.300 0.248 0.000 1.228 69 R HN 0.589 nan 8.270 nan 0.000 0.460 70 D N 1.507 122.048 120.400 0.236 0.000 2.427 70 D HA 0.210 4.850 4.640 -0.000 0.000 0.226 70 D C -0.466 175.877 176.300 0.072 0.000 1.076 70 D CA -0.544 53.535 54.000 0.131 0.000 0.849 70 D CB 1.070 41.965 40.800 0.159 0.000 1.052 70 D HN 0.696 nan 8.370 nan 0.000 0.515 71 N N 1.031 119.778 118.700 0.078 0.000 2.515 71 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 71 N C 1.210 176.759 175.510 0.065 0.000 1.109 71 N CA 0.185 53.326 53.050 0.151 0.000 0.903 71 N CB 0.445 38.973 38.487 0.067 0.000 0.969 71 N HN 0.170 nan 8.380 nan 0.000 0.450 72 S N 0.385 116.089 115.700 0.007 0.000 2.439 72 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 72 S C 1.431 175.990 174.600 -0.067 0.000 1.029 72 S CA 0.653 58.846 58.200 -0.013 0.000 0.946 72 S CB 0.198 63.395 63.200 -0.005 0.000 0.797 72 S HN 0.373 nan 8.310 nan 0.000 0.504 73 Q N 0.333 120.062 119.800 -0.118 0.000 2.217 73 Q HA 0.315 4.655 4.340 -0.000 0.000 0.217 73 Q C -0.413 175.369 176.000 -0.364 0.000 0.844 73 Q CA -0.089 55.606 55.803 -0.181 0.000 0.957 73 Q CB 0.659 29.322 28.738 -0.124 0.000 1.127 73 Q HN 0.290 nan 8.270 nan 0.000 0.503 74 S N 0.856 116.213 115.700 -0.572 0.000 3.783 74 S HA -0.151 4.319 4.470 -0.000 0.000 0.360 74 S C -0.192 173.611 174.600 -1.328 0.000 1.006 74 S CA 0.464 57.827 58.200 -1.394 0.000 1.115 74 S CB -1.652 60.973 63.200 -0.959 0.000 0.893 74 S HN 0.377 nan 8.310 nan 0.000 0.475 75 I N 0.892 120.946 120.570 -0.860 0.000 2.474 75 I HA 0.609 4.779 4.170 -0.000 0.000 0.294 75 I C -0.120 175.772 176.117 -0.375 0.000 1.005 75 I CA -0.915 60.045 61.300 -0.567 0.000 1.113 75 I CB 1.660 39.375 38.000 -0.474 0.000 1.289 75 I HN 0.222 nan 8.210 nan 0.000 0.436 76 L N 7.021 128.095 121.223 -0.248 0.000 2.325 76 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 76 L C -1.530 175.313 176.870 -0.044 0.000 1.023 76 L CA -0.031 54.837 54.840 0.045 0.000 0.811 76 L CB 1.060 43.198 42.059 0.132 0.000 1.249 76 L HN 0.320 nan 8.230 nan 0.000 0.431 77 Y N 4.315 124.882 120.300 0.445 0.000 2.536 77 Y HA 0.698 5.248 4.550 -0.000 0.000 0.347 77 Y C -0.942 175.101 175.900 0.239 0.000 1.000 77 Y CA -0.824 57.477 58.100 0.335 0.000 1.051 77 Y CB 2.045 40.585 38.460 0.133 0.000 1.259 77 Y HN 0.526 nan 8.280 nan 0.000 0.468 78 L N 2.858 124.042 121.223 -0.064 0.000 2.446 78 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 78 L C -1.226 175.379 176.870 -0.441 0.000 0.975 78 L CA -0.625 53.887 54.840 -0.547 0.000 0.848 78 L CB 1.583 42.678 42.059 -1.606 0.000 1.225 78 L HN 0.658 nan 8.230 nan 0.000 0.410 79 Q N 4.967 124.596 119.800 -0.287 0.000 2.303 79 Q HA 0.641 4.981 4.340 -0.000 0.000 0.257 79 Q C -1.414 174.341 176.000 -0.409 0.000 0.941 79 Q CA 0.168 55.802 55.803 -0.281 0.000 0.931 79 Q CB 1.221 29.870 28.738 -0.148 0.000 1.215 79 Q HN 0.723 nan 8.270 nan 0.000 0.437 80 M N 3.784 123.067 119.600 -0.528 0.000 2.294 80 M HA 0.468 4.948 4.480 -0.000 0.000 0.335 80 M C -0.781 175.383 176.300 -0.226 0.000 1.079 80 M CA -0.604 54.296 55.300 -0.668 0.000 0.982 80 M CB 1.694 33.645 32.600 -1.081 0.000 1.651 80 M HN 0.509 nan 8.290 nan 0.000 0.437 81 N N 5.518 124.224 118.700 0.010 0.000 2.776 81 N HA 0.578 5.318 4.740 -0.000 0.000 0.245 81 N C -1.575 173.984 175.510 0.082 0.000 1.121 81 N CA -0.078 52.985 53.050 0.022 0.000 0.852 81 N CB 1.397 39.892 38.487 0.013 0.000 1.142 81 N HN 0.580 nan 8.380 nan 0.000 0.514 82 L N 0.848 122.110 121.223 0.064 0.000 2.506 82 L HA 0.562 4.902 4.340 -0.000 0.000 0.257 82 L C -0.491 176.422 176.870 0.072 0.000 0.964 82 L CA -0.786 54.107 54.840 0.088 0.000 0.836 82 L CB 2.424 44.509 42.059 0.043 0.000 1.384 82 L HN 0.071 nan 8.230 nan 0.000 0.410 83 R N 0.472 121.026 120.500 0.090 0.000 2.888 83 R HA 0.593 4.933 4.340 -0.000 0.000 0.264 83 R C 0.518 176.870 176.300 0.087 0.000 1.045 83 R CA -0.261 55.882 56.100 0.072 0.000 0.962 83 R CB 1.654 31.987 30.300 0.056 0.000 1.210 83 R HN 0.753 nan 8.270 nan 0.000 0.479 84 A N 0.986 123.852 122.820 0.077 0.000 1.948 84 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 84 A C 1.354 178.997 177.584 0.098 0.000 1.177 84 A CA 1.937 54.028 52.037 0.089 0.000 0.636 84 A CB -0.296 18.749 19.000 0.074 0.000 0.815 84 A HN 0.712 nan 8.150 nan 0.000 0.449 85 E N 0.514 120.765 120.200 0.086 0.000 2.401 85 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 85 E C 0.906 177.577 176.600 0.118 0.000 1.023 85 E CA 1.022 57.473 56.400 0.085 0.000 0.859 85 E CB -0.138 29.598 29.700 0.060 0.000 0.780 85 E HN 0.600 nan 8.360 nan 0.000 0.523 86 D N -0.199 120.297 120.400 0.160 0.000 2.349 86 D HA 0.035 4.675 4.640 -0.000 0.000 0.215 86 D C -0.128 176.341 176.300 0.283 0.000 1.016 86 D CA 0.235 54.392 54.000 0.262 0.000 0.870 86 D CB 0.161 41.146 40.800 0.308 0.000 0.917 86 D HN -0.044 nan 8.370 nan 0.000 0.524 87 S N 0.709 116.525 115.700 0.192 0.000 2.516 87 S HA 0.455 4.925 4.470 -0.000 0.000 0.282 87 S C 0.318 175.016 174.600 0.163 0.000 1.286 87 S CA -0.270 58.039 58.200 0.182 0.000 1.066 87 S CB 1.123 64.409 63.200 0.144 0.000 0.884 87 S HN 0.361 nan 8.310 nan 0.000 0.491 88 A N 3.123 126.056 122.820 0.189 0.000 2.489 88 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 88 A C -0.607 177.008 177.584 0.052 0.000 1.004 88 A CA -0.950 51.115 52.037 0.046 0.000 0.626 88 A CB 0.447 19.360 19.000 -0.144 0.000 1.345 88 A HN 0.501 nan 8.150 nan 0.000 0.447 89 T N 1.424 115.928 114.554 -0.082 0.000 2.771 89 T HA 0.563 4.913 4.350 -0.000 0.000 0.291 89 T C -1.232 173.287 174.700 -0.301 0.000 0.954 89 T CA 0.658 62.670 62.100 -0.146 0.000 1.045 89 T CB -0.126 68.588 68.868 -0.256 0.000 0.917 89 T HN 0.327 nan 8.240 nan 0.000 0.484 90 Y N 2.398 122.599 120.300 -0.164 0.000 2.331 90 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 90 Y C -0.432 175.507 175.900 0.065 0.000 0.992 90 Y CA -1.022 57.100 58.100 0.038 0.000 1.121 90 Y CB 0.879 39.385 38.460 0.076 0.000 1.184 90 Y HN 0.566 nan 8.280 nan 0.000 0.469 91 Y N 1.845 122.436 120.300 0.484 0.000 2.393 91 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 91 Y C 0.130 176.142 175.900 0.186 0.000 0.988 91 Y CA -1.490 56.839 58.100 0.382 0.000 1.078 91 Y CB 1.247 39.995 38.460 0.480 0.000 1.203 91 Y HN 0.688 nan 8.280 nan 0.000 0.453 92 c N 0.832 119.432 118.600 0.000 0.000 2.366 92 c HA 1.003 5.573 4.570 -0.000 0.000 0.345 92 c C 0.041 173.937 174.090 -0.324 0.000 1.209 92 c CA -0.833 55.146 56.329 -0.583 0.000 2.050 92 c CB 0.126 42.043 42.510 -0.989 0.000 2.359 92 c HN 0.997 nan 8.230 nan 0.000 0.527 93 A N 2.769 125.309 122.820 -0.466 0.000 2.422 93 A HA 0.759 5.079 4.320 -0.000 0.000 0.302 93 A C -0.404 176.952 177.584 -0.380 0.000 1.041 93 A CA -0.638 51.044 52.037 -0.592 0.000 0.708 93 A CB 0.917 19.172 19.000 -1.242 0.000 1.257 93 A HN 1.008 nan 8.150 nan 0.000 0.414 94 R N 1.431 121.736 120.500 -0.324 0.000 2.442 94 R HA 0.241 4.581 4.340 -0.000 0.000 0.291 94 R C -0.696 175.479 176.300 -0.208 0.000 1.069 94 R CA 0.050 55.977 56.100 -0.288 0.000 1.022 94 R CB 0.467 30.448 30.300 -0.533 0.000 0.976 94 R HN 0.883 nan 8.270 nan 0.000 0.443 95 D N 0.706 121.078 120.400 -0.047 0.000 2.535 95 D HA 0.053 4.693 4.640 -0.000 0.000 0.240 95 D C -0.782 175.564 176.300 0.076 0.000 1.200 95 D CA -0.535 53.468 54.000 0.004 0.000 1.088 95 D CB 0.382 41.229 40.800 0.078 0.000 1.197 95 D HN 0.548 nan 8.370 nan 0.000 0.620 96 H N 0.016 118.938 119.070 -0.246 0.000 3.064 96 H HA 0.061 4.617 4.556 -0.000 0.000 0.329 96 H C 0.237 175.345 175.328 -0.366 0.000 1.020 96 H CA 0.875 56.638 56.048 -0.476 0.000 1.402 96 H CB 0.557 29.659 29.762 -1.099 0.000 1.379 96 H HN 0.234 nan 8.280 nan 0.000 0.594 97 D N 2.219 122.201 120.400 -0.696 0.000 2.462 97 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 97 D C 1.379 177.253 176.300 -0.711 0.000 1.173 97 D CA 0.360 53.914 54.000 -0.744 0.000 0.831 97 D CB -0.010 40.282 40.800 -0.846 0.000 1.001 97 D HN 0.800 nan 8.370 nan 0.000 0.499 98 G N 0.095 108.125 108.800 -1.285 0.000 2.232 98 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.226 98 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.226 98 G C 0.470 175.085 174.900 -0.475 0.000 0.996 98 G CA 0.303 44.950 45.100 -0.755 0.000 0.626 98 G HN 0.382 nan 8.290 nan 0.000 0.509 99 Y N -0.434 119.498 120.300 -0.613 0.000 2.652 99 Y HA 0.512 5.062 4.550 0.000 0.000 0.274 99 Y C 0.497 176.365 175.900 -0.054 0.000 1.148 99 Y CA 0.485 58.465 58.100 -0.200 0.000 1.219 99 Y CB 0.928 39.292 38.460 -0.160 0.000 1.337 99 Y HN 0.691 nan 8.280 nan 0.000 0.490 100 Y N -2.114 118.131 120.300 -0.092 0.000 2.536 100 Y HA -0.037 4.513 4.550 -0.000 0.000 0.026 100 Y C -1.450 174.440 175.900 -0.016 0.000 1.738 100 Y CA -0.372 57.733 58.100 0.009 0.000 1.400 100 Y CB -1.458 36.927 38.460 -0.126 0.000 2.047 100 Y HN 0.122 nan 8.280 nan 0.000 0.258 101 W N 1.090 122.439 121.300 0.083 0.000 2.936 101 W HA 0.686 5.346 4.660 0.000 0.000 0.338 101 W C 0.480 177.050 176.519 0.086 0.000 1.121 101 W CA -0.587 56.778 57.345 0.032 0.000 1.209 101 W CB 1.650 31.062 29.460 -0.080 0.000 1.420 101 W HN 0.784 nan 8.180 nan 0.000 0.516 102 G N 1.123 110.131 108.800 0.347 0.000 2.588 102 G HA2 0.242 4.202 3.960 -0.000 0.000 0.278 102 G HA3 0.242 4.202 3.960 -0.000 0.000 0.278 102 G C 0.678 175.805 174.900 0.379 0.000 1.307 102 G CA -0.269 45.001 45.100 0.283 0.000 1.016 102 G HN 0.496 nan 8.290 nan 0.000 0.503 103 Q N -0.413 119.550 119.800 0.271 0.000 2.378 103 Q HA 0.226 4.566 4.340 -0.000 0.000 0.205 103 Q C 0.874 177.047 176.000 0.288 0.000 0.954 103 Q CA 1.055 57.014 55.803 0.260 0.000 0.901 103 Q CB -0.467 28.356 28.738 0.142 0.000 0.981 103 Q HN 1.870 nan 8.270 nan 0.000 0.483 104 G N 0.278 109.214 108.800 0.227 0.000 2.721 104 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 104 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 104 G C -1.086 173.793 174.900 -0.034 0.000 1.236 104 G CA -0.112 44.926 45.100 -0.103 0.000 0.786 104 G HN 0.360 nan 8.290 nan 0.000 0.616 105 T N 0.859 115.407 114.554 -0.010 0.000 2.848 105 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 105 T C -0.219 174.502 174.700 0.035 0.000 0.995 105 T CA -0.473 61.642 62.100 0.025 0.000 0.970 105 T CB 1.149 70.053 68.868 0.060 0.000 0.976 105 T HN 1.393 nan 8.240 nan 0.000 0.441 106 L N 6.653 127.879 121.223 0.004 0.000 2.290 106 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 106 L C -0.823 176.064 176.870 0.028 0.000 1.078 106 L CA -0.015 54.838 54.840 0.023 0.000 0.815 106 L CB 0.886 42.933 42.059 -0.020 0.000 1.162 106 L HN 0.454 nan 8.230 nan 0.000 0.435 107 V N 4.317 124.290 119.914 0.098 0.000 2.459 107 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 107 V C -0.029 176.107 176.094 0.071 0.000 1.029 107 V CA -0.466 61.858 62.300 0.041 0.000 0.874 107 V CB 1.780 33.595 31.823 -0.012 0.000 0.985 107 V HN 0.846 nan 8.190 nan 0.000 0.438 108 T N 4.254 118.828 114.554 0.033 0.000 2.809 108 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 108 T C -0.449 174.308 174.700 0.096 0.000 0.992 108 T CA -0.364 61.778 62.100 0.070 0.000 0.957 108 T CB 1.512 70.387 68.868 0.011 0.000 0.942 108 T HN 0.317 nan 8.240 nan 0.000 0.439 109 V N 3.466 123.453 119.914 0.122 0.000 2.333 109 V HA 0.766 4.886 4.120 -0.000 0.000 0.274 109 V C 0.145 176.327 176.094 0.145 0.000 1.028 109 V CA -0.286 62.081 62.300 0.111 0.000 0.851 109 V CB 0.939 32.819 31.823 0.095 0.000 1.000 109 V HN 0.942 nan 8.190 nan 0.000 0.456 110 S N 3.546 119.340 115.700 0.158 0.000 2.567 110 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 110 S C 0.442 175.108 174.600 0.110 0.000 1.152 110 S CA 0.274 58.571 58.200 0.161 0.000 0.835 110 S CB 1.953 65.345 63.200 0.320 0.000 1.115 110 S HN 0.880 nan 8.310 nan 0.000 0.459 111 A N 1.440 124.284 122.820 0.040 0.000 2.195 111 A HA 0.715 5.035 4.320 -0.000 0.000 0.210 111 A C 1.128 178.695 177.584 -0.029 0.000 1.165 111 A CA 0.704 52.747 52.037 0.010 0.000 0.806 111 A CB -0.786 18.207 19.000 -0.012 0.000 0.847 111 A HN 1.418 nan 8.150 nan 0.000 0.482 112 A N 0.260 123.015 122.820 -0.108 0.000 2.466 112 A HA 0.439 4.759 4.320 -0.000 0.000 0.238 112 A C 0.343 177.897 177.584 -0.050 0.000 1.074 112 A CA -0.015 51.855 52.037 -0.277 0.000 0.774 112 A CB 0.067 18.496 19.000 -0.952 0.000 1.015 112 A HN 0.298 nan 8.150 nan 0.000 0.498 113 K N 0.361 120.741 120.400 -0.033 0.000 2.118 113 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 113 K C -0.037 176.712 176.600 0.248 0.000 1.000 113 K CA 0.040 56.384 56.287 0.096 0.000 0.929 113 K CB 0.697 33.226 32.500 0.048 0.000 1.021 113 K HN 0.647 nan 8.250 nan 0.000 0.463 114 T N 2.639 117.344 114.554 0.253 0.000 2.870 114 T HA 0.201 4.551 4.350 -0.000 0.000 0.300 114 T C -0.600 174.258 174.700 0.263 0.000 0.989 114 T CA 0.116 62.400 62.100 0.307 0.000 1.139 114 T CB 0.366 69.351 68.868 0.196 0.000 0.920 114 T HN 0.529 nan 8.240 nan 0.000 0.537 115 T N 6.360 121.112 114.554 0.330 0.000 2.928 115 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 115 T C -2.602 172.227 174.700 0.214 0.000 1.000 115 T CA -1.212 61.024 62.100 0.227 0.000 0.989 115 T CB 1.971 70.948 68.868 0.183 0.000 1.005 115 T HN 0.337 nan 8.240 nan 0.000 0.442 116 P HA 0.320 nan 4.420 nan 0.000 0.274 116 P C -2.739 174.558 177.300 -0.004 0.000 1.231 116 P CA -1.683 61.477 63.100 0.100 0.000 0.790 116 P CB 0.037 31.801 31.700 0.107 0.000 0.951 117 P HA 0.139 nan 4.420 nan 0.000 0.276 117 P C -0.466 176.766 177.300 -0.113 0.000 1.244 117 P CA -0.149 62.909 63.100 -0.070 0.000 0.801 117 P CB 0.648 32.225 31.700 -0.205 0.000 1.006 118 S N 0.425 116.026 115.700 -0.164 0.000 2.462 118 S HA 0.392 4.862 4.470 -0.000 0.000 0.294 118 S C -0.165 174.082 174.600 -0.589 0.000 1.144 118 S CA -0.572 57.399 58.200 -0.382 0.000 1.088 118 S CB 0.723 63.686 63.200 -0.394 0.000 1.009 118 S HN 0.201 nan 8.310 nan 0.000 0.484 119 V N 4.711 124.273 119.914 -0.588 0.000 2.409 119 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 119 V C -1.432 174.416 176.094 -0.409 0.000 1.020 119 V CA -0.630 61.419 62.300 -0.417 0.000 0.848 119 V CB 0.635 32.326 31.823 -0.220 0.000 0.990 119 V HN 0.780 nan 8.190 nan 0.000 0.430 120 Y N 5.981 126.297 120.300 0.027 0.000 2.429 120 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 120 Y C -2.202 173.728 175.900 0.051 0.000 1.004 120 Y CA -3.244 54.878 58.100 0.038 0.000 1.075 120 Y CB 1.907 40.392 38.460 0.042 0.000 1.214 120 Y HN 0.403 nan 8.280 nan 0.000 0.455 121 P HA 0.280 nan 4.420 nan 0.000 0.278 121 P C -1.019 176.378 177.300 0.161 0.000 1.238 121 P CA -0.218 62.987 63.100 0.176 0.000 0.794 121 P CB 1.540 33.335 31.700 0.159 0.000 0.955 122 L N 2.269 123.580 121.223 0.147 0.000 2.324 122 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 122 L C 0.332 177.225 176.870 0.037 0.000 1.012 122 L CA -0.617 54.281 54.840 0.097 0.000 0.859 122 L CB 1.270 43.391 42.059 0.104 0.000 1.224 122 L HN 0.393 nan 8.230 nan 0.000 0.429 123 A N 4.159 127.005 122.820 0.043 0.000 2.340 123 A HA 0.903 5.223 4.320 -0.000 0.000 0.331 123 A C -2.444 175.161 177.584 0.035 0.000 1.140 123 A CA -1.483 50.566 52.037 0.020 0.000 0.801 123 A CB 0.666 19.758 19.000 0.153 0.000 1.234 123 A HN 0.451 nan 8.150 nan 0.000 0.469 124 P HA 0.221 nan 4.420 nan 0.000 0.265 124 P C 0.881 178.230 177.300 0.082 0.000 1.187 124 P CA 0.606 63.737 63.100 0.052 0.000 0.766 124 P CB 0.803 32.552 31.700 0.082 0.000 0.820 125 G N 0.882 109.714 108.800 0.054 0.000 3.197 125 G HA2 0.050 4.010 3.960 -0.000 0.000 0.167 125 G HA3 0.050 4.010 3.960 -0.000 0.000 0.167 125 G C -0.299 174.633 174.900 0.054 0.000 1.914 125 G CA -0.177 44.953 45.100 0.050 0.000 0.956 125 G HN 0.483 nan 8.290 nan 0.000 0.480 126 S N 0.717 116.440 115.700 0.039 0.000 2.468 126 S HA 0.650 5.120 4.470 -0.000 0.000 0.190 126 S C -0.322 174.297 174.600 0.033 0.000 1.445 126 S CA 0.105 58.327 58.200 0.036 0.000 1.084 126 S CB 0.747 63.963 63.200 0.027 0.000 1.175 126 S HN 1.048 nan 8.310 nan 0.000 0.484 127 A N 1.787 124.631 122.820 0.041 0.000 2.626 127 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 127 A C 0.003 177.614 177.584 0.045 0.000 1.111 127 A CA -0.663 51.395 52.037 0.035 0.000 0.874 127 A CB -0.039 18.977 19.000 0.027 0.000 1.451 127 A HN 0.793 nan 8.150 nan 0.000 0.396 128 A N 1.471 124.316 122.820 0.043 0.000 2.587 128 A HA 0.366 4.686 4.320 -0.000 0.000 0.235 128 A C 0.452 178.064 177.584 0.047 0.000 1.044 128 A CA 0.499 52.566 52.037 0.048 0.000 0.754 128 A CB -0.019 19.003 19.000 0.036 0.000 0.968 128 A HN 0.767 nan 8.150 nan 0.000 0.509 129 Q N 1.425 121.261 119.800 0.060 0.000 3.006 129 Q HA 0.211 4.551 4.340 -0.000 0.000 0.260 129 Q C 1.159 177.184 176.000 0.041 0.000 1.356 129 Q CA 0.729 56.563 55.803 0.051 0.000 1.070 129 Q CB 0.141 28.918 28.738 0.065 0.000 1.507 129 Q HN 0.830 nan 8.270 nan 0.000 0.568 130 T N 0.285 114.857 114.554 0.031 0.000 3.163 130 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 130 T C 0.525 175.237 174.700 0.021 0.000 1.156 130 T CA 0.727 62.841 62.100 0.024 0.000 1.072 130 T CB -0.181 68.698 68.868 0.019 0.000 0.937 130 T HN 0.583 nan 8.240 nan 0.000 0.528 131 N N 0.666 119.378 118.700 0.021 0.000 2.567 131 N HA 0.007 4.747 4.740 -0.000 0.000 0.195 131 N C 1.206 176.725 175.510 0.016 0.000 1.242 131 N CA 0.405 53.465 53.050 0.016 0.000 0.884 131 N CB -0.072 38.423 38.487 0.014 0.000 1.007 131 N HN 0.356 nan 8.380 nan 0.000 0.450 132 S N -0.477 115.236 115.700 0.020 0.000 1.794 132 S HA -0.297 4.173 4.470 -0.000 0.000 0.226 132 S C 0.226 174.839 174.600 0.022 0.000 0.924 132 S CA 1.328 59.540 58.200 0.020 0.000 1.546 132 S CB -0.622 62.586 63.200 0.013 0.000 2.033 132 S HN 0.355 nan 8.310 nan 0.000 0.543 133 M N 1.488 121.096 119.600 0.014 0.000 2.598 133 M HA 0.764 5.244 4.480 -0.000 0.000 0.317 133 M C -0.640 175.662 176.300 0.004 0.000 1.201 133 M CA -0.393 54.910 55.300 0.005 0.000 0.971 133 M CB 1.851 34.445 32.600 -0.009 0.000 1.657 133 M HN 0.348 nan 8.290 nan 0.000 0.470 134 V N 1.705 121.611 119.914 -0.014 0.000 2.789 134 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 134 V C -1.155 174.864 176.094 -0.125 0.000 1.073 134 V CA -0.242 62.037 62.300 -0.036 0.000 0.921 134 V CB 2.497 34.336 31.823 0.026 0.000 1.009 134 V HN 0.868 nan 8.190 nan 0.000 0.426 135 T N 7.791 122.262 114.554 -0.139 0.000 2.779 135 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 135 T C -0.442 174.107 174.700 -0.252 0.000 0.987 135 T CA -0.195 61.797 62.100 -0.180 0.000 0.966 135 T CB 0.933 69.749 68.868 -0.088 0.000 0.933 135 T HN 0.524 nan 8.240 nan 0.000 0.442 136 L N 1.691 122.698 121.223 -0.360 0.000 2.271 136 L HA 0.975 5.315 4.340 -0.000 0.000 0.265 136 L C 0.643 177.380 176.870 -0.222 0.000 1.013 136 L CA -1.017 53.599 54.840 -0.372 0.000 0.820 136 L CB 2.064 43.772 42.059 -0.585 0.000 1.352 136 L HN 0.797 nan 8.230 nan 0.000 0.443 137 G N -1.026 107.780 108.800 0.010 0.000 2.645 137 G HA2 0.515 4.475 3.960 -0.000 0.000 0.292 137 G HA3 0.515 4.475 3.960 -0.000 0.000 0.292 137 G C -2.330 172.840 174.900 0.450 0.000 1.415 137 G CA -0.375 44.883 45.100 0.263 0.000 0.785 137 G HN 0.659 nan 8.290 nan 0.000 0.483 138 c N 0.317 119.169 118.600 0.420 0.000 2.551 138 c HA 0.733 5.303 4.570 -0.000 0.000 0.332 138 c C -1.198 173.003 174.090 0.186 0.000 1.139 138 c CA -0.730 55.733 56.329 0.223 0.000 1.328 138 c CB 0.321 42.842 42.510 0.018 0.000 1.903 138 c HN 0.907 nan 8.230 nan 0.000 0.459 139 L N 6.974 128.294 121.223 0.162 0.000 2.287 139 L HA 0.754 5.094 4.340 -0.000 0.000 0.287 139 L C -0.722 176.202 176.870 0.091 0.000 1.022 139 L CA 0.068 55.010 54.840 0.170 0.000 0.814 139 L CB 1.577 43.782 42.059 0.243 0.000 1.217 139 L HN 0.535 nan 8.230 nan 0.000 0.420 140 V N 5.823 125.793 119.914 0.094 0.000 2.275 140 V HA 0.432 4.552 4.120 -0.000 0.000 0.272 140 V C -0.025 176.177 176.094 0.179 0.000 1.028 140 V CA -0.644 61.681 62.300 0.043 0.000 0.810 140 V CB 0.759 32.582 31.823 -0.000 0.000 1.043 140 V HN 0.767 nan 8.190 nan 0.000 0.453 141 K N 3.109 123.571 120.400 0.105 0.000 2.207 141 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 141 K C 0.725 177.408 176.600 0.138 0.000 0.941 141 K CA 0.157 56.536 56.287 0.153 0.000 0.825 141 K CB 1.635 34.245 32.500 0.184 0.000 1.119 141 K HN 0.870 nan 8.250 nan 0.000 0.430 142 G N 3.388 112.247 108.800 0.098 0.000 2.298 142 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 142 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 142 G C -0.793 174.158 174.900 0.085 0.000 1.075 142 G CA 0.911 46.041 45.100 0.051 0.000 0.960 142 G HN 0.654 nan 8.290 nan 0.000 0.502 143 Y N -2.140 118.180 120.300 0.034 0.000 2.587 143 Y HA 0.895 5.445 4.550 -0.000 0.000 0.337 143 Y C -0.498 175.531 175.900 0.216 0.000 1.065 143 Y CA -3.127 54.951 58.100 -0.038 0.000 1.126 143 Y CB 1.555 39.779 38.460 -0.393 0.000 1.279 143 Y HN 0.457 nan 8.280 nan 0.000 0.489 144 F N 2.909 123.000 119.950 0.235 0.000 2.654 144 F HA 0.591 5.118 4.527 -0.000 0.000 0.314 144 F C -3.031 173.030 175.800 0.435 0.000 1.116 144 F CA -2.023 56.167 58.000 0.316 0.000 1.017 144 F CB 2.317 41.405 39.000 0.146 0.000 1.285 144 F HN 0.460 nan 8.300 nan 0.000 0.448 145 P HA 0.247 nan 4.420 nan 0.000 0.301 145 P C -0.927 176.316 177.300 -0.095 0.000 1.309 145 P CA -0.269 62.261 63.100 -0.950 0.000 0.782 145 P CB 1.230 32.451 31.700 -0.798 0.000 1.282 146 E N 0.194 120.244 120.200 -0.251 0.000 2.392 146 E HA 0.233 4.583 4.350 -0.000 0.000 0.256 146 E C -1.775 174.783 176.600 -0.069 0.000 1.145 146 E CA -0.999 55.325 56.400 -0.127 0.000 0.929 146 E CB -0.121 29.359 29.700 -0.366 0.000 0.998 146 E HN 0.441 nan 8.360 nan 0.000 0.442 147 P HA 0.341 nan 4.420 nan 0.000 0.309 147 P C -0.933 176.348 177.300 -0.031 0.000 1.302 147 P CA -0.552 62.530 63.100 -0.030 0.000 0.835 147 P CB 1.389 33.056 31.700 -0.055 0.000 1.324 148 V N -3.844 115.994 119.914 -0.128 0.000 2.962 148 V HA 0.848 4.968 4.120 -0.000 0.000 0.313 148 V C -0.389 175.623 176.094 -0.136 0.000 1.099 148 V CA -0.779 61.392 62.300 -0.214 0.000 0.971 148 V CB 1.208 32.726 31.823 -0.508 0.000 1.028 148 V HN 0.780 nan 8.190 nan 0.000 0.430 149 T N -0.124 114.354 114.554 -0.127 0.000 2.856 149 T HA 0.842 5.192 4.350 -0.000 0.000 0.283 149 T C -0.751 173.873 174.700 -0.126 0.000 1.008 149 T CA -0.724 61.317 62.100 -0.098 0.000 0.997 149 T CB 1.575 70.397 68.868 -0.077 0.000 0.992 149 T HN 0.993 nan 8.240 nan 0.000 0.454 150 V N 3.117 122.962 119.914 -0.114 0.000 2.577 150 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 150 V C 0.282 176.277 176.094 -0.165 0.000 1.042 150 V CA -0.689 61.503 62.300 -0.181 0.000 0.872 150 V CB 1.747 33.476 31.823 -0.156 0.000 0.998 150 V HN 1.327 nan 8.190 nan 0.000 0.423 151 T N -0.049 114.351 114.554 -0.257 0.000 2.887 151 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 151 T C -1.496 173.002 174.700 -0.337 0.000 1.087 151 T CA -0.755 61.254 62.100 -0.152 0.000 1.009 151 T CB 2.027 70.855 68.868 -0.066 0.000 1.203 151 T HN 0.449 nan 8.240 nan 0.000 0.518 152 W N 0.717 122.001 121.300 -0.025 0.000 2.600 152 W HA 0.557 5.217 4.660 -0.000 0.000 0.325 152 W C -0.215 176.297 176.519 -0.011 0.000 1.034 152 W CA -0.383 56.950 57.345 -0.020 0.000 1.226 152 W CB 1.062 30.503 29.460 -0.032 0.000 1.379 152 W HN 0.809 nan 8.180 nan 0.000 0.466 153 N N 2.110 120.932 118.700 0.203 0.000 2.688 153 N HA -0.233 4.507 4.740 -0.000 0.000 0.258 153 N C 0.241 175.796 175.510 0.075 0.000 1.016 153 N CA 1.580 54.708 53.050 0.130 0.000 0.747 153 N CB -1.537 37.038 38.487 0.147 0.000 0.895 153 N HN 0.534 nan 8.380 nan 0.000 0.543 154 S N -2.313 113.406 115.700 0.032 0.000 3.419 154 S HA -0.183 4.287 4.470 -0.000 0.000 0.350 154 S C 1.447 176.060 174.600 0.023 0.000 1.128 154 S CA 1.979 60.186 58.200 0.011 0.000 0.999 154 S CB -1.470 61.736 63.200 0.010 0.000 0.923 154 S HN 1.604 nan 8.310 nan 0.000 0.522 155 G N -0.983 107.845 108.800 0.047 0.000 2.213 155 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 155 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 155 G C 0.895 175.828 174.900 0.055 0.000 0.991 155 G CA 0.679 45.808 45.100 0.049 0.000 0.629 155 G HN 0.772 nan 8.290 nan 0.000 0.517 156 S N -0.241 115.495 115.700 0.060 0.000 2.383 156 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 156 S C 1.152 175.783 174.600 0.051 0.000 1.030 156 S CA 0.881 59.111 58.200 0.051 0.000 1.002 156 S CB -0.079 63.154 63.200 0.055 0.000 0.829 156 S HN 0.485 nan 8.310 nan 0.000 0.467 157 L N 1.621 122.893 121.223 0.081 0.000 2.259 157 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 157 L C 0.507 177.410 176.870 0.055 0.000 1.051 157 L CA -0.341 54.531 54.840 0.054 0.000 0.824 157 L CB 1.361 43.458 42.059 0.062 0.000 1.206 157 L HN 0.111 nan 8.230 nan 0.000 0.429 158 S N -0.304 115.401 115.700 0.008 0.000 2.691 158 S HA 0.039 4.509 4.470 -0.000 0.000 0.241 158 S C 0.754 175.318 174.600 -0.060 0.000 1.077 158 S CA -0.127 58.071 58.200 -0.004 0.000 0.900 158 S CB 0.509 63.708 63.200 -0.002 0.000 0.805 158 S HN 0.706 nan 8.310 nan 0.000 0.529 159 S N 0.831 116.489 115.700 -0.069 0.000 2.576 159 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 159 S C 1.175 175.680 174.600 -0.158 0.000 1.339 159 S CA 0.283 58.422 58.200 -0.101 0.000 1.039 159 S CB 0.786 63.945 63.200 -0.068 0.000 0.902 159 S HN 1.038 nan 8.310 nan 0.000 0.516 160 G N 0.576 109.246 108.800 -0.216 0.000 2.162 160 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 160 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 160 G C -0.052 174.599 174.900 -0.414 0.000 0.976 160 G CA 0.071 45.006 45.100 -0.274 0.000 0.655 160 G HN 1.147 nan 8.290 nan 0.000 0.533 161 V N 1.967 121.618 119.914 -0.437 0.000 2.472 161 V HA 0.649 4.769 4.120 -0.000 0.000 0.290 161 V C -0.151 175.616 176.094 -0.544 0.000 1.037 161 V CA -0.849 61.214 62.300 -0.396 0.000 0.908 161 V CB 1.677 33.414 31.823 -0.143 0.000 0.985 161 V HN 0.345 nan 8.190 nan 0.000 0.454 162 H N 2.064 121.040 119.070 -0.155 0.000 2.906 162 H HA 0.410 4.966 4.556 0.000 0.000 0.324 162 H C -0.584 174.498 175.328 -0.410 0.000 0.973 162 H CA -0.412 55.433 56.048 -0.339 0.000 1.321 162 H CB 2.004 31.485 29.762 -0.469 0.000 1.535 162 H HN 0.530 nan 8.280 nan 0.000 0.518 163 T N 4.923 119.346 114.554 -0.218 0.000 2.772 163 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 163 T C 0.209 174.774 174.700 -0.224 0.000 0.994 163 T CA -0.529 61.508 62.100 -0.104 0.000 0.951 163 T CB 0.100 68.985 68.868 0.029 0.000 0.933 163 T HN 0.165 nan 8.240 nan 0.000 0.447 164 F N 4.032 124.055 119.950 0.122 0.000 2.412 164 F HA 0.356 4.883 4.527 0.000 0.000 0.348 164 F C -1.713 174.141 175.800 0.090 0.000 1.102 164 F CA -2.430 55.626 58.000 0.094 0.000 1.196 164 F CB -0.007 39.044 39.000 0.085 0.000 1.144 164 F HN 0.323 nan 8.300 nan 0.000 0.541 165 P HA 0.085 nan 4.420 nan 0.000 0.266 165 P C -0.743 176.671 177.300 0.189 0.000 1.195 165 P CA -0.134 63.061 63.100 0.160 0.000 0.768 165 P CB 0.481 32.258 31.700 0.129 0.000 0.838 166 A N 3.068 125.987 122.820 0.166 0.000 2.445 166 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 166 A C -0.149 177.583 177.584 0.247 0.000 1.075 166 A CA 0.001 52.164 52.037 0.210 0.000 0.777 166 A CB 0.049 19.145 19.000 0.158 0.000 1.013 166 A HN 0.386 nan 8.150 nan 0.000 0.493 167 V N 2.981 123.040 119.914 0.241 0.000 2.495 167 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 167 V C -0.351 175.815 176.094 0.120 0.000 1.031 167 V CA -0.552 61.854 62.300 0.177 0.000 0.871 167 V CB 1.452 33.332 31.823 0.095 0.000 0.988 167 V HN 0.822 nan 8.190 nan 0.000 0.432 168 L N 5.244 126.469 121.223 0.003 0.000 2.276 168 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 168 L C -0.389 176.368 176.870 -0.188 0.000 1.061 168 L CA 0.681 55.328 54.840 -0.322 0.000 0.807 168 L CB 0.838 42.631 42.059 -0.443 0.000 1.177 168 L HN 0.619 nan 8.230 nan 0.000 0.429 169 Q N 3.543 123.222 119.800 -0.202 0.000 2.263 169 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 169 Q C -0.350 175.566 176.000 -0.140 0.000 1.002 169 Q CA -0.398 55.329 55.803 -0.127 0.000 0.790 169 Q CB 1.965 30.658 28.738 -0.075 0.000 1.272 169 Q HN 0.745 nan 8.270 nan 0.000 0.435 170 S N 2.581 118.206 115.700 -0.125 0.000 3.631 170 S HA -0.170 4.300 4.470 -0.000 0.000 0.366 170 S C 0.005 174.502 174.600 -0.172 0.000 0.993 170 S CA 1.120 59.246 58.200 -0.122 0.000 1.167 170 S CB -1.050 62.098 63.200 -0.086 0.000 0.909 170 S HN 0.844 nan 8.310 nan 0.000 0.478 171 D N -1.514 118.744 120.400 -0.236 0.000 3.077 171 D HA -0.209 4.431 4.640 -0.000 0.000 0.217 171 D C -0.103 175.989 176.300 -0.346 0.000 1.162 171 D CA 1.547 55.331 54.000 -0.360 0.000 0.943 171 D CB -0.986 39.597 40.800 -0.362 0.000 1.122 171 D HN 0.600 nan 8.370 nan 0.000 0.413 172 L N -0.168 120.900 121.223 -0.259 0.000 2.401 172 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 172 L C -0.318 176.361 176.870 -0.318 0.000 0.991 172 L CA -1.007 53.725 54.840 -0.179 0.000 0.818 172 L CB 1.557 43.560 42.059 -0.093 0.000 1.321 172 L HN -0.222 nan 8.230 nan 0.000 0.413 173 Y N 0.309 120.413 120.300 -0.327 0.000 2.376 173 Y HA 0.582 5.132 4.550 -0.000 0.000 0.325 173 Y C 0.339 175.932 175.900 -0.511 0.000 1.199 173 Y CA -0.304 57.487 58.100 -0.515 0.000 1.206 173 Y CB 2.138 40.037 38.460 -0.935 0.000 1.229 173 Y HN 0.382 nan 8.280 nan 0.000 0.480 174 T N 4.438 118.989 114.554 -0.005 0.000 2.952 174 T HA 0.640 4.990 4.350 -0.000 0.000 0.305 174 T C -1.497 173.331 174.700 0.214 0.000 1.064 174 T CA -0.677 61.499 62.100 0.126 0.000 1.008 174 T CB 1.123 70.047 68.868 0.093 0.000 1.078 174 T HN 0.472 nan 8.240 nan 0.000 0.459 175 L N 0.393 121.789 121.223 0.287 0.000 2.403 175 L HA 1.051 5.391 4.340 -0.000 0.000 0.253 175 L C -0.536 176.476 176.870 0.236 0.000 1.045 175 L CA -0.961 54.036 54.840 0.262 0.000 0.845 175 L CB 1.605 43.833 42.059 0.283 0.000 1.447 175 L HN 0.670 nan 8.230 nan 0.000 0.411 176 S N -0.624 115.248 115.700 0.288 0.000 2.618 176 S HA 0.903 5.373 4.470 -0.000 0.000 0.277 176 S C -0.790 174.088 174.600 0.463 0.000 1.138 176 S CA -0.383 58.001 58.200 0.308 0.000 0.844 176 S CB 1.417 64.753 63.200 0.225 0.000 1.127 176 S HN 1.168 nan 8.310 nan 0.000 0.474 177 S N 0.720 116.681 115.700 0.436 0.000 2.547 177 S HA 0.770 5.240 4.470 -0.000 0.000 0.281 177 S C -0.837 174.071 174.600 0.513 0.000 1.118 177 S CA -0.411 58.074 58.200 0.475 0.000 0.947 177 S CB 1.225 64.700 63.200 0.458 0.000 1.053 177 S HN 1.388 nan 8.310 nan 0.000 0.482 178 S N 2.700 118.620 115.700 0.366 0.000 2.532 178 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 178 S C -0.873 173.589 174.600 -0.230 0.000 1.083 178 S CA -0.734 57.547 58.200 0.135 0.000 1.025 178 S CB 1.612 64.970 63.200 0.264 0.000 1.056 178 S HN 0.995 nan 8.310 nan 0.000 0.494 179 V N 1.604 121.179 119.914 -0.564 0.000 2.760 179 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 179 V C -1.126 174.682 176.094 -0.478 0.000 1.077 179 V CA -0.133 61.719 62.300 -0.747 0.000 0.910 179 V CB 2.312 33.249 31.823 -1.476 0.000 1.008 179 V HN 1.136 nan 8.190 nan 0.000 0.424 180 T N 6.117 120.474 114.554 -0.328 0.000 2.786 180 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 180 T C -0.568 174.024 174.700 -0.179 0.000 0.992 180 T CA -0.289 61.684 62.100 -0.210 0.000 0.954 180 T CB 1.269 70.067 68.868 -0.116 0.000 0.934 180 T HN 1.108 nan 8.240 nan 0.000 0.440 181 V N 1.593 121.419 119.914 -0.147 0.000 3.102 181 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 181 V C -3.149 172.931 176.094 -0.023 0.000 1.135 181 V CA -3.468 58.783 62.300 -0.082 0.000 1.022 181 V CB 1.776 33.555 31.823 -0.073 0.000 1.056 181 V HN 0.441 nan 8.190 nan 0.000 0.436 182 P HA 0.169 nan 4.420 nan 0.000 0.268 182 P C 0.991 178.331 177.300 0.067 0.000 1.204 182 P CA 0.536 63.652 63.100 0.027 0.000 0.768 182 P CB 0.880 32.595 31.700 0.025 0.000 0.842 183 S N 1.248 116.991 115.700 0.071 0.000 2.465 183 S HA -0.170 4.300 4.470 -0.000 0.000 0.241 183 S C 1.663 176.326 174.600 0.106 0.000 1.000 183 S CA 1.412 59.680 58.200 0.115 0.000 0.964 183 S CB -1.154 62.100 63.200 0.090 0.000 0.763 183 S HN 0.522 nan 8.310 nan 0.000 0.512 184 S N 1.547 117.289 115.700 0.069 0.000 2.522 184 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 184 S C 1.741 176.374 174.600 0.055 0.000 0.986 184 S CA 0.818 59.047 58.200 0.048 0.000 0.929 184 S CB -0.910 62.309 63.200 0.031 0.000 0.769 184 S HN 0.791 nan 8.310 nan 0.000 0.529 185 T N -4.008 110.600 114.554 0.090 0.000 3.044 185 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 185 T C -0.227 174.579 174.700 0.178 0.000 1.081 185 T CA -0.515 61.647 62.100 0.104 0.000 1.040 185 T CB -0.317 68.609 68.868 0.096 0.000 0.962 185 T HN 0.568 nan 8.240 nan 0.000 0.506 186 W N 2.368 123.668 121.300 0.001 0.000 2.998 186 W HA 0.535 5.195 4.660 -0.000 0.000 0.335 186 W C -2.535 173.988 176.519 0.008 0.000 1.110 186 W CA -2.255 55.094 57.345 0.007 0.000 1.230 186 W CB 2.137 31.599 29.460 0.003 0.000 1.405 186 W HN -0.244 nan 8.180 nan 0.000 0.493 187 P HA -0.033 nan 4.420 nan 0.000 0.253 187 P C 1.094 178.121 177.300 -0.456 0.000 1.260 187 P CA 0.905 63.261 63.100 -1.239 0.000 0.800 187 P CB 0.198 31.043 31.700 -1.425 0.000 1.162 188 S N -0.944 114.618 115.700 -0.231 0.000 2.383 188 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 188 S C 0.949 175.514 174.600 -0.057 0.000 1.030 188 S CA 0.863 58.996 58.200 -0.113 0.000 1.002 188 S CB -0.557 62.609 63.200 -0.056 0.000 0.829 188 S HN 0.145 nan 8.310 nan 0.000 0.467 189 E N 1.813 122.010 120.200 -0.005 0.000 2.212 189 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 189 E C -0.242 176.431 176.600 0.122 0.000 0.956 189 E CA -0.328 56.106 56.400 0.057 0.000 0.825 189 E CB 1.653 31.404 29.700 0.085 0.000 1.167 189 E HN 0.488 nan 8.360 nan 0.000 0.400 190 T N -1.893 112.741 114.554 0.134 0.000 2.910 190 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 190 T C 0.089 174.951 174.700 0.270 0.000 1.015 190 T CA -0.645 61.576 62.100 0.202 0.000 1.094 190 T CB 0.647 69.597 68.868 0.137 0.000 0.968 190 T HN 0.101 nan 8.240 nan 0.000 0.521 191 V N 3.055 123.184 119.914 0.358 0.000 2.525 191 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 191 V C -0.149 176.145 176.094 0.334 0.000 1.034 191 V CA -0.669 61.820 62.300 0.315 0.000 0.863 191 V CB 2.034 33.970 31.823 0.189 0.000 0.999 191 V HN 1.196 nan 8.190 nan 0.000 0.423 192 T N 3.563 118.305 114.554 0.313 0.000 2.886 192 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 192 T C -0.310 174.376 174.700 -0.023 0.000 1.012 192 T CA -0.456 61.744 62.100 0.167 0.000 0.982 192 T CB 1.355 70.272 68.868 0.083 0.000 1.018 192 T HN 0.940 nan 8.240 nan 0.000 0.451 193 c N 3.233 121.604 118.600 -0.383 0.000 2.350 193 c HA 0.711 5.281 4.570 -0.000 0.000 0.348 193 c C -0.089 173.707 174.090 -0.490 0.000 1.260 193 c CA -1.127 54.619 56.329 -0.971 0.000 1.966 193 c CB -0.251 41.363 42.510 -1.494 0.000 2.380 193 c HN 0.774 nan 8.230 nan 0.000 0.535 194 N N 2.755 121.187 118.700 -0.445 0.000 2.446 194 N HA 0.499 5.239 4.740 -0.000 0.000 0.265 194 N C -1.086 174.269 175.510 -0.259 0.000 0.975 194 N CA -0.221 52.675 53.050 -0.257 0.000 0.928 194 N CB 1.971 40.355 38.487 -0.172 0.000 1.160 194 N HN 0.643 nan 8.380 nan 0.000 0.495 195 V N 0.945 120.731 119.914 -0.213 0.000 2.555 195 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 195 V C -0.107 175.902 176.094 -0.143 0.000 1.038 195 V CA -0.798 61.385 62.300 -0.195 0.000 0.887 195 V CB 1.528 33.227 31.823 -0.206 0.000 0.991 195 V HN 0.776 nan 8.190 nan 0.000 0.434 196 A N 2.758 125.500 122.820 -0.131 0.000 2.414 196 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 196 A C -1.255 176.287 177.584 -0.071 0.000 1.054 196 A CA -0.518 51.464 52.037 -0.091 0.000 0.724 196 A CB 1.309 20.260 19.000 -0.083 0.000 1.267 196 A HN 1.026 nan 8.150 nan 0.000 0.418 197 H N 3.265 122.234 119.070 -0.168 0.000 2.791 197 H HA 0.472 5.028 4.556 0.000 0.000 0.272 197 H C -2.513 172.748 175.328 -0.110 0.000 1.188 197 H CA -2.074 53.863 56.048 -0.185 0.000 1.436 197 H CB 1.554 31.196 29.762 -0.199 0.000 1.467 197 H HN 0.293 nan 8.280 nan 0.000 0.500 198 P HA -0.192 nan 4.420 nan 0.000 0.216 198 P C 1.290 178.392 177.300 -0.330 0.000 1.150 198 P CA 2.116 65.068 63.100 -0.247 0.000 0.843 198 P CB 0.195 31.790 31.700 -0.176 0.000 0.787 199 A N -0.121 122.358 122.820 -0.569 0.000 1.978 199 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 199 A C 2.089 179.512 177.584 -0.270 0.000 1.170 199 A CA 2.265 54.057 52.037 -0.408 0.000 0.636 199 A CB -1.310 17.450 19.000 -0.399 0.000 0.810 199 A HN 0.372 nan 8.150 nan 0.000 0.448 200 S N -2.420 113.094 115.700 -0.310 0.000 2.568 200 S HA 0.306 4.776 4.470 -0.000 0.000 0.232 200 S C 0.537 175.118 174.600 -0.032 0.000 0.975 200 S CA 0.698 58.879 58.200 -0.032 0.000 0.949 200 S CB -0.209 63.108 63.200 0.195 0.000 0.829 200 S HN 0.693 nan 8.310 nan 0.000 0.479 201 S N 1.095 116.740 115.700 -0.091 0.000 3.533 201 S HA -0.147 4.323 4.470 -0.000 0.000 0.347 201 S C 0.267 174.850 174.600 -0.029 0.000 1.101 201 S CA 1.052 59.215 58.200 -0.060 0.000 1.009 201 S CB -2.351 60.824 63.200 -0.042 0.000 0.916 201 S HN 0.776 nan 8.310 nan 0.000 0.496 202 T N 2.608 117.159 114.554 -0.005 0.000 2.851 202 T HA 0.356 4.706 4.350 -0.000 0.000 0.298 202 T C 0.271 174.956 174.700 -0.024 0.000 0.977 202 T CA 0.046 62.150 62.100 0.008 0.000 1.126 202 T CB 0.653 69.551 68.868 0.050 0.000 0.916 202 T HN 0.231 nan 8.240 nan 0.000 0.529 203 K N 2.526 122.905 120.400 -0.034 0.000 2.507 203 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 203 K C -1.443 175.125 176.600 -0.054 0.000 0.943 203 K CA -0.723 55.535 56.287 -0.050 0.000 0.808 203 K CB 2.279 34.753 32.500 -0.043 0.000 1.142 203 K HN 0.275 nan 8.250 nan 0.000 0.426 204 V N 2.401 122.270 119.914 -0.076 0.000 2.709 204 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 204 V C -1.117 174.920 176.094 -0.095 0.000 1.062 204 V CA -0.884 61.368 62.300 -0.080 0.000 0.901 204 V CB 2.177 33.939 31.823 -0.102 0.000 1.003 204 V HN 0.711 nan 8.190 nan 0.000 0.425 205 D N 3.476 123.833 120.400 -0.072 0.000 2.471 205 D HA 0.371 5.011 4.640 -0.000 0.000 0.245 205 D C -0.574 175.694 176.300 -0.053 0.000 1.116 205 D CA -0.487 53.468 54.000 -0.075 0.000 0.853 205 D CB 2.377 43.150 40.800 -0.045 0.000 1.123 205 D HN 0.404 nan 8.370 nan 0.000 0.540 206 K N 2.019 122.375 120.400 -0.074 0.000 2.367 206 K HA 0.204 4.524 4.320 -0.000 0.000 0.263 206 K C -0.334 176.281 176.600 0.026 0.000 1.000 206 K CA -0.735 55.538 56.287 -0.024 0.000 0.891 206 K CB 1.118 33.593 32.500 -0.041 0.000 1.117 206 K HN 0.081 nan 8.250 nan 0.000 0.443 207 K N 5.337 125.780 120.400 0.071 0.000 2.322 207 K HA 0.172 4.492 4.320 -0.000 0.000 0.283 207 K C -0.382 176.330 176.600 0.187 0.000 1.042 207 K CA -0.550 55.816 56.287 0.132 0.000 0.958 207 K CB 0.525 33.097 32.500 0.120 0.000 0.984 207 K HN 0.523 nan 8.250 nan 0.000 0.473 208 I N 5.749 126.481 120.570 0.270 0.000 2.301 208 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 208 I C 0.103 176.512 176.117 0.486 0.000 1.046 208 I CA -0.373 61.113 61.300 0.309 0.000 1.282 208 I CB 0.544 38.666 38.000 0.205 0.000 1.409 208 I HN 0.357 nan 8.210 nan 0.000 0.484 209 V N 9.860 129.994 119.914 0.367 0.000 2.532 209 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 209 V C -1.729 174.576 176.094 0.352 0.000 1.041 209 V CA -1.451 61.033 62.300 0.307 0.000 0.926 209 V CB 1.972 33.891 31.823 0.160 0.000 0.992 209 V HN 0.636 nan 8.190 nan 0.000 0.457 210 P HA 0.466 nan 4.420 nan 0.000 0.337 210 P C -0.689 176.666 177.300 0.091 0.000 1.340 210 P CA -0.220 62.963 63.100 0.139 0.000 0.764 210 P CB 0.355 31.903 31.700 -0.253 0.000 1.718 211 R N 0.000 120.530 120.500 0.050 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.123 56.100 0.039 0.000 0.921 211 R CB 0.000 30.313 30.300 0.022 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535