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 3ncy_1_P DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVKPGALVKI ScKASGYTFT NYDINWVKQR PGQGLEWIGW DATA SEQUENCE IYPGDGSTMY NEKFKGKATL TADKSSSTAY MQLSSLTSEN SSVYFcARLD DATA SEQUENCE GNYGGWFAYW GQGTSVTVSS AKTTPPSVYP LAPVCGDTTG SSVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.939 176.000 -0.102 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 2 V N 3.457 123.189 119.914 -0.304 0.000 2.686 2 V HA 0.154 4.275 4.120 0.000 0.000 0.295 2 V C 0.965 176.960 176.094 -0.165 0.000 1.055 2 V CA -0.017 62.008 62.300 -0.458 0.000 1.050 2 V CB 1.250 32.292 31.823 -1.303 0.000 0.984 2 V HN 0.780 nan 8.190 nan 0.000 0.482 3 Q N 1.988 121.745 119.800 -0.072 0.000 2.525 3 Q HA 0.268 4.608 4.340 0.000 0.000 0.203 3 Q C 0.655 176.679 176.000 0.041 0.000 0.947 3 Q CA -0.223 55.590 55.803 0.016 0.000 0.881 3 Q CB -0.115 28.645 28.738 0.037 0.000 1.049 3 Q HN 0.589 nan 8.270 nan 0.000 0.600 4 L N 2.640 123.896 121.223 0.054 0.000 3.721 4 L HA -0.239 4.101 4.340 0.000 0.000 0.625 4 L C -0.876 176.051 176.870 0.095 0.000 1.186 4 L CA 0.647 55.532 54.840 0.075 0.000 0.961 4 L CB -0.868 41.203 42.059 0.020 0.000 1.418 4 L HN 0.386 nan 8.230 nan 0.000 0.838 5 Q N 1.425 121.283 119.800 0.096 0.000 2.387 5 Q HA 0.847 5.187 4.340 0.000 0.000 0.273 5 Q C -0.467 175.602 176.000 0.116 0.000 1.089 5 Q CA -0.608 55.262 55.803 0.111 0.000 0.824 5 Q CB 1.620 30.413 28.738 0.091 0.000 1.367 5 Q HN 0.583 nan 8.270 nan 0.000 0.443 6 Q N 0.263 120.143 119.800 0.133 0.000 3.226 6 Q HA 0.730 5.071 4.340 0.000 0.000 0.276 6 Q C -0.822 175.239 176.000 0.101 0.000 1.029 6 Q CA -1.206 54.685 55.803 0.146 0.000 0.854 6 Q CB 1.193 30.059 28.738 0.214 0.000 1.567 6 Q HN 0.773 nan 8.270 nan 0.000 0.481 7 S N -1.192 114.564 115.700 0.094 0.000 2.475 7 S HA 0.509 4.980 4.470 0.000 0.000 0.298 7 S C 0.731 175.352 174.600 0.034 0.000 1.119 7 S CA -0.317 57.914 58.200 0.052 0.000 1.085 7 S CB 1.374 64.596 63.200 0.037 0.000 1.028 7 S HN 0.800 nan 8.310 nan 0.000 0.489 8 G N 1.968 110.776 108.800 0.014 0.000 2.422 8 G HA2 0.086 4.046 3.960 0.000 0.000 0.218 8 G HA3 0.086 4.046 3.960 0.000 0.000 0.218 8 G C -1.820 173.070 174.900 -0.016 0.000 1.146 8 G CA 0.284 45.382 45.100 -0.004 0.000 0.769 8 G HN 0.579 nan 8.290 nan 0.000 0.547 9 P HA 0.344 nan 4.420 nan 0.000 0.274 9 P C -0.310 176.978 177.300 -0.021 0.000 1.256 9 P CA -0.145 62.940 63.100 -0.024 0.000 0.795 9 P CB 0.948 32.633 31.700 -0.025 0.000 1.038 10 E N -0.567 119.619 120.200 -0.023 0.000 2.439 10 E HA 0.432 4.782 4.350 0.000 0.000 0.279 10 E C -1.380 175.217 176.600 -0.005 0.000 1.077 10 E CA -1.081 55.308 56.400 -0.018 0.000 0.849 10 E CB 0.454 30.143 29.700 -0.020 0.000 1.408 10 E HN 0.102 nan 8.360 nan 0.000 0.457 11 L N 1.037 122.267 121.223 0.012 0.000 2.439 11 L HA 0.405 4.745 4.340 0.000 0.000 0.269 11 L C -0.947 175.949 176.870 0.044 0.000 1.179 11 L CA 0.127 54.993 54.840 0.042 0.000 0.828 11 L CB 1.299 43.408 42.059 0.084 0.000 1.106 11 L HN 0.504 nan 8.230 nan 0.000 0.467 12 V N 3.506 123.455 119.914 0.059 0.000 3.078 12 V HA 0.495 4.615 4.120 0.000 0.000 0.311 12 V C -0.621 175.508 176.094 0.058 0.000 1.138 12 V CA -1.120 61.203 62.300 0.039 0.000 1.007 12 V CB 2.255 34.083 31.823 0.009 0.000 1.045 12 V HN 0.687 nan 8.190 nan 0.000 0.432 13 K N 2.780 123.201 120.400 0.035 0.000 2.185 13 K HA 0.487 4.807 4.320 0.000 0.000 0.269 13 K C -2.738 173.872 176.600 0.016 0.000 0.987 13 K CA -1.723 54.582 56.287 0.030 0.000 0.865 13 K CB 1.524 34.035 32.500 0.018 0.000 1.090 13 K HN 0.355 nan 8.250 nan 0.000 0.450 14 P HA -0.142 nan 4.420 nan 0.000 0.263 14 P C 0.753 178.054 177.300 0.001 0.000 1.175 14 P CA 1.123 64.230 63.100 0.010 0.000 0.761 14 P CB 0.573 32.279 31.700 0.010 0.000 0.794 15 G N 1.720 110.518 108.800 -0.004 0.000 2.659 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.212 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.212 15 G C 0.588 175.479 174.900 -0.015 0.000 1.226 15 G CA 0.096 45.192 45.100 -0.008 0.000 0.739 15 G HN 0.835 nan 8.290 nan 0.000 0.528 16 A N 0.895 123.706 122.820 -0.015 0.000 2.387 16 A HA 0.676 4.996 4.320 0.000 0.000 0.251 16 A C 0.642 178.204 177.584 -0.037 0.000 1.113 16 A CA 0.957 52.980 52.037 -0.022 0.000 0.794 16 A CB -0.035 18.955 19.000 -0.017 0.000 1.069 16 A HN 1.966 nan 8.150 nan 0.000 0.506 17 L N -1.366 119.828 121.223 -0.049 0.000 2.301 17 L HA 0.933 5.273 4.340 0.000 0.000 0.264 17 L C -0.594 176.220 176.870 -0.093 0.000 1.016 17 L CA -0.968 53.826 54.840 -0.077 0.000 0.821 17 L CB 1.622 43.634 42.059 -0.078 0.000 1.346 17 L HN 0.589 nan 8.230 nan 0.000 0.429 18 V N 1.260 121.089 119.914 -0.143 0.000 2.864 18 V HA 0.568 4.688 4.120 0.000 0.000 0.314 18 V C -0.962 175.005 176.094 -0.211 0.000 1.073 18 V CA -0.626 61.576 62.300 -0.163 0.000 0.956 18 V CB 2.152 33.861 31.823 -0.190 0.000 1.023 18 V HN 0.929 nan 8.190 nan 0.000 0.435 19 K N 5.784 126.079 120.400 -0.176 0.000 2.604 19 K HA 0.571 4.891 4.320 0.000 0.000 0.247 19 K C -1.315 175.190 176.600 -0.159 0.000 0.956 19 K CA -0.499 55.684 56.287 -0.175 0.000 0.896 19 K CB 1.090 33.529 32.500 -0.102 0.000 1.131 19 K HN 0.695 nan 8.250 nan 0.000 0.440 20 I N 2.358 122.788 120.570 -0.234 0.000 2.498 20 I HA 0.319 4.489 4.170 0.000 0.000 0.301 20 I C 0.223 176.333 176.117 -0.011 0.000 0.984 20 I CA -0.754 60.461 61.300 -0.141 0.000 1.204 20 I CB 1.903 39.765 38.000 -0.230 0.000 1.362 20 I HN 0.566 nan 8.210 nan 0.000 0.471 21 S N 3.300 119.065 115.700 0.109 0.000 2.600 21 S HA 0.639 5.109 4.470 0.000 0.000 0.300 21 S C -0.912 173.882 174.600 0.323 0.000 1.087 21 S CA -0.768 57.553 58.200 0.202 0.000 0.965 21 S CB 1.967 65.228 63.200 0.103 0.000 1.089 21 S HN 0.787 nan 8.310 nan 0.000 0.496 22 c N 2.643 121.456 118.600 0.355 0.000 2.789 22 c HA 0.573 5.143 4.570 0.000 0.000 0.324 22 c C -0.462 173.717 174.090 0.149 0.000 1.042 22 c CA -0.543 55.951 56.329 0.275 0.000 1.396 22 c CB -0.478 42.194 42.510 0.271 0.000 1.870 22 c HN 1.064 nan 8.230 nan 0.000 0.470 23 K N 4.264 124.711 120.400 0.078 0.000 2.285 23 K HA 0.655 4.975 4.320 0.000 0.000 0.286 23 K C 0.144 176.761 176.600 0.028 0.000 1.072 23 K CA 0.027 56.308 56.287 -0.009 0.000 0.913 23 K CB 0.844 33.330 32.500 -0.023 0.000 1.067 23 K HN 0.827 nan 8.250 nan 0.000 0.479 24 A N 3.013 125.849 122.820 0.026 0.000 2.303 24 A HA 0.603 4.923 4.320 0.000 0.000 0.317 24 A C -0.711 176.943 177.584 0.117 0.000 1.149 24 A CA -0.475 51.674 52.037 0.187 0.000 0.822 24 A CB 0.917 20.221 19.000 0.507 0.000 1.131 24 A HN 0.826 nan 8.150 nan 0.000 0.493 25 S N -0.355 115.452 115.700 0.178 0.000 2.596 25 S HA 0.746 5.216 4.470 0.000 0.000 0.270 25 S C 0.413 175.110 174.600 0.162 0.000 1.155 25 S CA 0.184 58.450 58.200 0.110 0.000 0.827 25 S CB 1.098 64.323 63.200 0.042 0.000 1.130 25 S HN 2.609 nan 8.310 nan 0.000 0.467 26 G N -0.099 108.767 108.800 0.109 0.000 2.234 26 G HA2 -0.126 3.834 3.960 0.000 0.000 0.235 26 G HA3 -0.126 3.834 3.960 0.000 0.000 0.235 26 G C -0.238 174.754 174.900 0.153 0.000 0.997 26 G CA 0.840 45.991 45.100 0.085 0.000 0.623 26 G HN 2.100 nan 8.290 nan 0.000 0.514 27 Y N 0.016 120.274 120.300 -0.069 0.000 2.677 27 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 27 Y C 0.096 176.021 175.900 0.041 0.000 1.154 27 Y CA -1.318 56.761 58.100 -0.036 0.000 1.070 27 Y CB 0.417 38.801 38.460 -0.127 0.000 1.294 27 Y HN 0.648 nan 8.280 nan 0.000 0.475 28 T N -0.376 114.082 114.554 -0.160 0.000 2.779 28 T HA 0.156 4.506 4.350 0.000 0.000 0.296 28 T C 0.535 174.958 174.700 -0.462 0.000 0.938 28 T CA -0.362 61.604 62.100 -0.222 0.000 1.119 28 T CB -0.088 68.749 68.868 -0.051 0.000 0.891 28 T HN 0.747 nan 8.240 nan 0.000 0.526 29 F N 3.434 123.047 119.950 -0.562 0.000 2.250 29 F HA -0.108 4.419 4.527 0.000 0.000 0.301 29 F C 2.250 177.932 175.800 -0.195 0.000 1.077 29 F CA 1.510 59.214 58.000 -0.494 0.000 1.348 29 F CB -0.041 38.794 39.000 -0.274 0.000 1.040 29 F HN 0.748 nan 8.300 nan 0.000 0.509 30 T N -2.915 111.529 114.554 -0.183 0.000 3.107 30 T HA 0.092 4.442 4.350 0.000 0.000 0.249 30 T C 1.201 175.869 174.700 -0.052 0.000 1.096 30 T CA 0.178 62.152 62.100 -0.211 0.000 1.012 30 T CB -0.297 68.468 68.868 -0.172 0.000 0.977 30 T HN 0.133 nan 8.240 nan 0.000 0.527 31 N N 0.491 119.180 118.700 -0.017 0.000 2.395 31 N HA 0.200 4.940 4.740 0.000 0.000 0.175 31 N C -0.346 175.001 175.510 -0.272 0.000 1.029 31 N CA 0.500 53.493 53.050 -0.095 0.000 0.897 31 N CB 0.077 38.495 38.487 -0.115 0.000 0.991 31 N HN 0.539 nan 8.380 nan 0.000 0.441 32 Y N -0.142 120.149 120.300 -0.015 0.000 2.686 32 Y HA 0.359 4.909 4.550 0.000 0.000 0.330 32 Y C 0.359 176.164 175.900 -0.158 0.000 1.082 32 Y CA -1.273 56.755 58.100 -0.118 0.000 1.158 32 Y CB 0.946 39.390 38.460 -0.027 0.000 1.333 32 Y HN -0.212 nan 8.280 nan 0.000 0.519 33 D N 0.265 120.608 120.400 -0.095 0.000 2.423 33 D HA 0.340 4.980 4.640 0.000 0.000 0.255 33 D C -0.868 175.417 176.300 -0.025 0.000 1.174 33 D CA 0.190 54.106 54.000 -0.140 0.000 1.008 33 D CB 1.172 41.758 40.800 -0.358 0.000 1.101 33 D HN 0.144 nan 8.370 nan 0.000 0.516 34 I N 1.929 122.519 120.570 0.033 0.000 2.468 34 I HA 0.188 4.358 4.170 0.000 0.000 0.285 34 I C -0.151 175.974 176.117 0.013 0.000 1.039 34 I CA -0.504 60.793 61.300 -0.005 0.000 1.074 34 I CB 1.109 39.127 38.000 0.031 0.000 1.228 34 I HN 0.089 nan 8.210 nan 0.000 0.436 35 N N 4.936 123.582 118.700 -0.090 0.000 2.472 35 N HA 0.494 5.234 4.740 0.000 0.000 0.289 35 N C -1.464 173.787 175.510 -0.432 0.000 1.156 35 N CA -0.291 52.787 53.050 0.045 0.000 0.940 35 N CB 2.123 40.865 38.487 0.425 0.000 1.200 35 N HN 0.379 nan 8.380 nan 0.000 0.511 36 W N 0.478 121.788 121.300 0.018 0.000 2.839 36 W HA 0.471 5.131 4.660 0.000 0.000 0.334 36 W C -0.511 176.036 176.519 0.046 0.000 1.064 36 W CA -0.728 56.623 57.345 0.011 0.000 1.236 36 W CB 1.155 30.513 29.460 -0.170 0.000 1.405 36 W HN 0.093 nan 8.180 nan 0.000 0.478 37 V N 0.155 120.323 119.914 0.423 0.000 2.823 37 V HA 0.667 4.787 4.120 0.000 0.000 0.312 37 V C -0.795 175.571 176.094 0.453 0.000 1.072 37 V CA -1.670 60.867 62.300 0.395 0.000 0.937 37 V CB 1.890 33.932 31.823 0.365 0.000 1.013 37 V HN 0.538 nan 8.190 nan 0.000 0.430 38 K N 2.830 123.416 120.400 0.310 0.000 2.507 38 K HA 0.436 4.756 4.320 0.000 0.000 0.253 38 K C -0.851 175.779 176.600 0.049 0.000 0.969 38 K CA -0.405 55.942 56.287 0.100 0.000 0.908 38 K CB 1.660 34.227 32.500 0.112 0.000 1.127 38 K HN 0.954 nan 8.250 nan 0.000 0.437 39 Q N 5.659 125.465 119.800 0.010 0.000 2.431 39 Q HA 0.186 4.526 4.340 0.000 0.000 0.249 39 Q C -0.410 175.564 176.000 -0.043 0.000 1.025 39 Q CA -0.845 54.988 55.803 0.051 0.000 0.835 39 Q CB 0.737 29.580 28.738 0.174 0.000 1.207 39 Q HN 0.507 nan 8.270 nan 0.000 0.490 40 R N 2.915 123.394 120.500 -0.034 0.000 2.971 40 R HA 0.083 4.423 4.340 0.000 0.000 0.278 40 R C -2.224 174.060 176.300 -0.025 0.000 1.022 40 R CA -1.566 54.509 56.100 -0.043 0.000 1.187 40 R CB -0.714 29.576 30.300 -0.016 0.000 1.126 40 R HN 0.562 nan 8.270 nan 0.000 0.510 41 P HA -0.057 nan 4.420 nan 0.000 0.247 41 P C 0.018 177.317 177.300 -0.000 0.000 1.141 41 P CA 1.059 64.151 63.100 -0.013 0.000 0.858 41 P CB -0.296 31.402 31.700 -0.003 0.000 0.804 42 G N 2.369 111.171 108.800 0.002 0.000 2.412 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.297 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.297 42 G C 0.020 174.926 174.900 0.010 0.000 0.965 42 G CA 0.135 45.240 45.100 0.007 0.000 1.134 42 G HN 0.531 nan 8.290 nan 0.000 0.511 43 Q N -1.386 118.424 119.800 0.017 0.000 3.252 43 Q HA 0.649 4.989 4.340 0.000 0.000 0.324 43 Q C 0.963 176.985 176.000 0.036 0.000 0.963 43 Q CA -0.608 55.208 55.803 0.023 0.000 0.820 43 Q CB 1.073 29.824 28.738 0.022 0.000 1.497 43 Q HN 0.566 nan 8.270 nan 0.000 0.484 44 G N 0.439 109.268 108.800 0.047 0.000 2.491 44 G HA2 0.381 4.341 3.960 0.000 0.000 0.242 44 G HA3 0.381 4.341 3.960 0.000 0.000 0.242 44 G C -0.908 174.048 174.900 0.094 0.000 1.266 44 G CA -0.221 44.920 45.100 0.069 0.000 0.844 44 G HN 0.195 nan 8.290 nan 0.000 0.571 45 L N 0.636 121.935 121.223 0.128 0.000 2.312 45 L HA 0.467 4.807 4.340 0.000 0.000 0.281 45 L C 0.400 177.407 176.870 0.229 0.000 1.070 45 L CA -0.286 54.663 54.840 0.182 0.000 0.805 45 L CB 1.705 43.895 42.059 0.218 0.000 1.174 45 L HN 0.561 nan 8.230 nan 0.000 0.434 46 E N 1.393 121.735 120.200 0.237 0.000 2.155 46 E HA 0.191 4.541 4.350 0.000 0.000 0.264 46 E C -1.321 175.507 176.600 0.380 0.000 0.886 46 E CA -0.743 55.824 56.400 0.279 0.000 0.752 46 E CB 0.908 30.686 29.700 0.131 0.000 1.133 46 E HN 0.495 nan 8.360 nan 0.000 0.414 47 W N 5.316 126.828 121.300 0.353 0.000 2.148 47 W HA 0.087 4.748 4.660 0.000 0.000 0.347 47 W C -0.098 176.691 176.519 0.450 0.000 1.288 47 W CA 0.413 57.980 57.345 0.371 0.000 1.252 47 W CB 0.441 30.108 29.460 0.345 0.000 1.156 47 W HN 0.641 nan 8.180 nan 0.000 0.580 48 I N 2.532 122.715 120.570 -0.645 0.000 4.033 48 I HA 0.417 4.587 4.170 0.000 0.000 0.296 48 I C 1.007 176.462 176.117 -1.103 0.000 1.210 48 I CA 0.501 61.475 61.300 -0.543 0.000 1.341 48 I CB 0.351 38.275 38.000 -0.127 0.000 1.369 48 I HN 0.597 nan 8.210 nan 0.000 0.453 49 G N 0.299 108.119 108.800 -1.633 0.000 2.350 49 G HA2 0.223 4.183 3.960 0.000 0.000 0.305 49 G HA3 0.223 4.183 3.960 0.000 0.000 0.305 49 G C -2.280 172.569 174.900 -0.085 0.000 1.479 49 G CA -0.668 43.776 45.100 -1.094 0.000 0.949 49 G HN 0.118 nan 8.290 nan 0.000 0.651 50 W N -0.005 121.458 121.300 0.271 0.000 2.703 50 W HA 0.912 5.572 4.660 0.000 0.000 0.359 50 W C -0.744 175.880 176.519 0.174 0.000 1.168 50 W CA -2.653 54.852 57.345 0.266 0.000 1.177 50 W CB 0.948 30.591 29.460 0.304 0.000 1.434 50 W HN 0.774 nan 8.180 nan 0.000 0.618 51 I N 2.126 123.017 120.570 0.536 0.000 2.644 51 I HA 0.282 4.452 4.170 0.000 0.000 0.291 51 I C -1.875 174.380 176.117 0.231 0.000 1.180 51 I CA -1.142 60.381 61.300 0.372 0.000 1.040 51 I CB 1.608 39.780 38.000 0.287 0.000 1.255 51 I HN 0.529 nan 8.210 nan 0.000 0.422 52 Y N 10.050 130.355 120.300 0.008 0.000 2.404 52 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 52 Y C -2.049 173.790 175.900 -0.103 0.000 0.995 52 Y CA -2.394 55.632 58.100 -0.123 0.000 1.201 52 Y CB 1.042 39.419 38.460 -0.137 0.000 1.151 52 Y HN 0.450 nan 8.280 nan 0.000 0.517 53 P HA -0.120 nan 4.420 nan 0.000 0.221 53 P C 1.410 178.401 177.300 -0.516 0.000 1.145 53 P CA 1.921 64.802 63.100 -0.365 0.000 0.795 53 P CB 0.264 31.582 31.700 -0.637 0.000 0.775 54 G N -0.606 107.460 108.800 -1.223 0.000 2.402 54 G HA2 -0.160 3.801 3.960 0.000 0.000 0.216 54 G HA3 -0.160 3.801 3.960 0.000 0.000 0.216 54 G C 0.467 175.084 174.900 -0.472 0.000 1.162 54 G CA 1.609 46.060 45.100 -1.082 0.000 0.777 54 G HN 0.402 nan 8.290 nan 0.000 0.539 55 D N -2.651 117.565 120.400 -0.308 0.000 2.087 55 D HA 0.217 4.857 4.640 0.000 0.000 0.064 55 D C 1.236 177.570 176.300 0.057 0.000 1.430 55 D CA -0.028 53.940 54.000 -0.053 0.000 1.105 55 D CB -0.565 40.238 40.800 0.005 0.000 2.833 55 D HN 0.324 nan 8.370 nan 0.000 0.195 56 G N -0.502 108.381 108.800 0.138 0.000 2.494 56 G HA2 0.533 4.493 3.960 0.000 0.000 0.270 56 G HA3 0.533 4.493 3.960 0.000 0.000 0.270 56 G C -0.262 174.779 174.900 0.236 0.000 1.423 56 G CA 0.267 45.464 45.100 0.162 0.000 1.055 56 G HN 1.035 nan 8.290 nan 0.000 0.536 57 S N -2.788 113.069 115.700 0.262 0.000 2.565 57 S HA 0.589 5.059 4.470 0.000 0.000 0.274 57 S C -0.990 173.792 174.600 0.303 0.000 1.144 57 S CA -0.770 57.661 58.200 0.384 0.000 0.849 57 S CB 1.580 64.945 63.200 0.276 0.000 1.103 57 S HN 0.689 nan 8.310 nan 0.000 0.455 58 T N 2.686 117.395 114.554 0.258 0.000 2.855 58 T HA 0.677 5.027 4.350 0.000 0.000 0.281 58 T C -0.512 174.053 174.700 -0.225 0.000 1.007 58 T CA -0.573 61.479 62.100 -0.081 0.000 1.009 58 T CB 1.027 69.690 68.868 -0.341 0.000 0.983 58 T HN 0.676 nan 8.240 nan 0.000 0.455 59 M N 2.136 121.641 119.600 -0.158 0.000 2.395 59 M HA 0.368 4.848 4.480 0.000 0.000 0.307 59 M C -0.808 175.422 176.300 -0.116 0.000 1.091 59 M CA -0.939 54.217 55.300 -0.240 0.000 0.919 59 M CB 2.434 34.913 32.600 -0.203 0.000 1.662 59 M HN 0.694 nan 8.290 nan 0.000 0.440 60 Y N 3.430 123.473 120.300 -0.429 0.000 2.805 60 Y HA -0.163 4.387 4.550 0.000 0.000 0.331 60 Y C 1.341 177.262 175.900 0.034 0.000 1.241 60 Y CA 0.344 58.395 58.100 -0.081 0.000 1.546 60 Y CB 0.413 38.772 38.460 -0.168 0.000 1.248 60 Y HN 0.829 nan 8.280 nan 0.000 0.559 61 N N 3.849 122.900 118.700 0.586 0.000 2.000 61 N HA -0.322 4.418 4.740 0.000 0.000 0.198 61 N C 1.783 177.575 175.510 0.469 0.000 1.057 61 N CA 2.093 55.432 53.050 0.482 0.000 0.858 61 N CB -0.336 38.359 38.487 0.346 0.000 1.057 61 N HN 0.955 nan 8.380 nan 0.000 0.423 62 E N 0.735 121.228 120.200 0.488 0.000 2.119 62 E HA -0.230 4.120 4.350 0.000 0.000 0.221 62 E C 0.331 176.971 176.600 0.067 0.000 1.062 62 E CA 1.639 58.126 56.400 0.145 0.000 0.894 62 E CB -0.207 29.409 29.700 -0.141 0.000 0.785 62 E HN 0.295 nan 8.360 nan 0.000 0.472 63 K N 0.829 121.198 120.400 -0.052 0.000 3.006 63 K HA 0.058 4.378 4.320 0.000 0.000 0.265 63 K C -0.589 176.053 176.600 0.070 0.000 1.279 63 K CA -0.500 55.776 56.287 -0.018 0.000 1.229 63 K CB -0.576 31.861 32.500 -0.105 0.000 1.555 63 K HN 0.118 nan 8.250 nan 0.000 0.300 64 F N 2.843 122.797 119.950 0.006 0.000 2.571 64 F HA -0.098 4.430 4.527 0.000 0.000 0.384 64 F C 1.041 176.841 175.800 0.001 0.000 1.058 64 F CA 0.922 58.933 58.000 0.017 0.000 1.200 64 F CB 0.059 39.076 39.000 0.028 0.000 1.077 64 F HN 0.335 nan 8.300 nan 0.000 0.558 65 K N 3.186 123.461 120.400 -0.209 0.000 1.898 65 K HA -0.280 4.040 4.320 0.000 0.000 0.256 65 K C 1.000 177.576 176.600 -0.039 0.000 1.652 65 K CA 1.303 57.527 56.287 -0.105 0.000 0.589 65 K CB -1.474 31.032 32.500 0.010 0.000 0.785 65 K HN 1.297 nan 8.250 nan 0.000 0.824 66 G N 1.504 110.295 108.800 -0.015 0.000 2.200 66 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 66 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 66 G C -0.171 174.697 174.900 -0.053 0.000 0.993 66 G CA 2.307 47.392 45.100 -0.024 0.000 0.701 66 G HN 0.800 nan 8.290 nan 0.000 0.524 67 K N -2.731 117.638 120.400 -0.052 0.000 2.712 67 K HA 0.652 4.972 4.320 0.000 0.000 0.274 67 K C -1.100 175.480 176.600 -0.034 0.000 1.025 67 K CA -0.447 55.823 56.287 -0.028 0.000 0.904 67 K CB 0.614 33.151 32.500 0.063 0.000 1.392 67 K HN 1.449 nan 8.250 nan 0.000 0.392 68 A N 1.875 124.686 122.820 -0.014 0.000 2.357 68 A HA 0.561 4.881 4.320 0.000 0.000 0.295 68 A C -0.717 176.841 177.584 -0.043 0.000 1.121 68 A CA -0.727 51.284 52.037 -0.044 0.000 0.742 68 A CB 1.301 20.277 19.000 -0.039 0.000 1.181 68 A HN 0.594 nan 8.150 nan 0.000 0.454 69 T N 2.693 117.183 114.554 -0.107 0.000 2.761 69 T HA 0.524 4.874 4.350 0.000 0.000 0.296 69 T C -0.161 174.545 174.700 0.010 0.000 0.934 69 T CA -0.004 62.022 62.100 -0.122 0.000 1.091 69 T CB 0.292 69.081 68.868 -0.132 0.000 0.896 69 T HN 0.382 nan 8.240 nan 0.000 0.515 70 L N 2.102 123.354 121.223 0.048 0.000 2.256 70 L HA 0.900 5.240 4.340 0.000 0.000 0.261 70 L C 0.229 177.187 176.870 0.146 0.000 1.022 70 L CA -0.385 54.503 54.840 0.079 0.000 0.828 70 L CB 2.545 44.633 42.059 0.047 0.000 1.374 70 L HN 0.810 nan 8.230 nan 0.000 0.436 71 T N 0.048 114.685 114.554 0.139 0.000 2.893 71 T HA 0.778 5.128 4.350 0.000 0.000 0.337 71 T C -2.119 172.664 174.700 0.139 0.000 1.587 71 T CA -0.150 62.070 62.100 0.199 0.000 1.066 71 T CB 1.182 70.247 68.868 0.329 0.000 1.414 71 T HN 0.825 nan 8.240 nan 0.000 0.488 72 A N 2.609 125.498 122.820 0.116 0.000 2.319 72 A HA 0.614 4.934 4.320 0.000 0.000 0.310 72 A C 0.533 178.147 177.584 0.049 0.000 1.152 72 A CA -0.518 51.551 52.037 0.054 0.000 0.783 72 A CB 0.859 19.861 19.000 0.003 0.000 1.184 72 A HN 0.860 nan 8.150 nan 0.000 0.474 73 D N 1.426 121.873 120.400 0.079 0.000 2.149 73 D HA -0.171 4.469 4.640 0.000 0.000 0.198 73 D C 1.703 178.001 176.300 -0.003 0.000 0.990 73 D CA 1.705 55.764 54.000 0.099 0.000 0.839 73 D CB 0.153 40.983 40.800 0.050 0.000 0.948 73 D HN 0.723 nan 8.370 nan 0.000 0.460 74 K N 0.569 120.952 120.400 -0.029 0.000 1.991 74 K HA -0.137 4.183 4.320 0.000 0.000 0.212 74 K C 1.917 178.463 176.600 -0.090 0.000 1.049 74 K CA 1.799 58.056 56.287 -0.049 0.000 0.932 74 K CB -0.081 32.397 32.500 -0.036 0.000 0.717 74 K HN 0.210 nan 8.250 nan 0.000 0.441 75 S N -0.142 115.489 115.700 -0.115 0.000 2.555 75 S HA -0.021 4.449 4.470 0.000 0.000 0.230 75 S C 0.878 175.327 174.600 -0.251 0.000 0.978 75 S CA 0.747 58.861 58.200 -0.143 0.000 0.934 75 S CB -0.007 63.125 63.200 -0.114 0.000 0.766 75 S HN 0.384 nan 8.310 nan 0.000 0.533 76 S N 0.561 116.031 115.700 -0.383 0.000 3.521 76 S HA -0.177 4.293 4.470 0.000 0.000 0.328 76 S C 0.312 174.264 174.600 -1.080 0.000 1.165 76 S CA 0.637 58.405 58.200 -0.720 0.000 0.941 76 S CB -1.957 61.028 63.200 -0.358 0.000 0.951 76 S HN 1.301 nan 8.310 nan 0.000 0.539 77 S N -0.607 114.579 115.700 -0.856 0.000 2.745 77 S HA 0.853 5.323 4.470 0.000 0.000 0.306 77 S C -0.360 174.091 174.600 -0.249 0.000 1.137 77 S CA 0.107 57.996 58.200 -0.518 0.000 0.900 77 S CB 2.324 65.419 63.200 -0.175 0.000 1.176 77 S HN 0.830 nan 8.310 nan 0.000 0.520 78 T N -0.153 114.483 114.554 0.138 0.000 3.109 78 T HA 0.655 5.005 4.350 0.000 0.000 0.311 78 T C -0.206 174.702 174.700 0.347 0.000 1.011 78 T CA -0.112 62.200 62.100 0.353 0.000 1.026 78 T CB 0.576 69.813 68.868 0.615 0.000 1.047 78 T HN 1.242 nan 8.240 nan 0.000 0.448 79 A N 3.576 126.521 122.820 0.207 0.000 2.310 79 A HA 0.722 5.042 4.320 0.000 0.000 0.260 79 A C -0.931 176.700 177.584 0.078 0.000 1.112 79 A CA -0.363 51.747 52.037 0.121 0.000 0.804 79 A CB 0.358 19.389 19.000 0.052 0.000 1.081 79 A HN 1.175 nan 8.150 nan 0.000 0.499 80 Y N -0.090 120.044 120.300 -0.277 0.000 2.252 80 Y HA 0.404 4.954 4.550 0.000 0.000 0.318 80 Y C -1.201 174.431 175.900 -0.447 0.000 1.220 80 Y CA -1.455 56.320 58.100 -0.541 0.000 1.207 80 Y CB 0.251 37.958 38.460 -1.255 0.000 1.244 80 Y HN 0.689 nan 8.280 nan 0.000 0.404 81 M N 5.119 124.644 119.600 -0.125 0.000 2.478 81 M HA 0.487 4.967 4.480 0.000 0.000 0.327 81 M C -0.599 175.477 176.300 -0.373 0.000 1.187 81 M CA -0.952 54.185 55.300 -0.272 0.000 1.022 81 M CB 1.570 34.089 32.600 -0.135 0.000 1.629 81 M HN 0.411 nan 8.290 nan 0.000 0.461 82 Q N 2.590 122.158 119.800 -0.387 0.000 2.394 82 Q HA 0.263 4.603 4.340 0.000 0.000 0.259 82 Q C 0.060 175.958 176.000 -0.171 0.000 1.021 82 Q CA -0.418 55.196 55.803 -0.316 0.000 0.805 82 Q CB 1.915 30.423 28.738 -0.384 0.000 1.226 82 Q HN 0.645 nan 8.270 nan 0.000 0.476 83 L N 2.335 123.490 121.223 -0.114 0.000 1.899 83 L HA -0.040 4.300 4.340 0.000 0.000 0.220 83 L C 0.593 177.430 176.870 -0.055 0.000 1.091 83 L CA 1.747 56.543 54.840 -0.072 0.000 0.781 83 L CB -0.411 41.619 42.059 -0.048 0.000 0.886 83 L HN 0.439 nan 8.230 nan 0.000 0.430 84 S N 0.470 116.149 115.700 -0.035 0.000 3.940 84 S HA 0.233 4.703 4.470 0.000 0.000 0.210 84 S C 0.215 174.803 174.600 -0.019 0.000 1.419 84 S CA -0.405 57.782 58.200 -0.021 0.000 0.912 84 S CB -0.275 62.921 63.200 -0.006 0.000 1.489 84 S HN 0.366 nan 8.310 nan 0.000 0.469 85 S N 2.556 118.239 115.700 -0.029 0.000 2.568 85 S HA 0.366 4.836 4.470 0.000 0.000 0.282 85 S C 0.082 174.681 174.600 -0.001 0.000 1.338 85 S CA -0.181 58.009 58.200 -0.018 0.000 1.045 85 S CB 0.326 63.511 63.200 -0.026 0.000 0.873 85 S HN 0.514 nan 8.310 nan 0.000 0.516 86 L N 1.010 122.238 121.223 0.010 0.000 2.350 86 L HA 0.354 4.694 4.340 0.000 0.000 0.260 86 L C 1.682 178.566 176.870 0.024 0.000 1.015 86 L CA -0.616 54.233 54.840 0.015 0.000 0.821 86 L CB 1.724 43.791 42.059 0.013 0.000 1.370 86 L HN 0.703 nan 8.230 nan 0.000 0.416 87 T N -0.582 113.988 114.554 0.026 0.000 2.714 87 T HA -0.206 4.144 4.350 0.000 0.000 0.268 87 T C 1.624 176.348 174.700 0.039 0.000 1.036 87 T CA 2.583 64.705 62.100 0.037 0.000 1.148 87 T CB 0.007 68.894 68.868 0.032 0.000 0.856 87 T HN 0.786 nan 8.240 nan 0.000 0.462 88 S N -0.041 115.676 115.700 0.029 0.000 2.458 88 S HA 0.138 4.609 4.470 0.000 0.000 0.223 88 S C 1.709 176.324 174.600 0.025 0.000 1.019 88 S CA 0.103 58.319 58.200 0.026 0.000 0.937 88 S CB -0.144 63.069 63.200 0.020 0.000 0.788 88 S HN 0.521 nan 8.310 nan 0.000 0.511 89 E N 3.061 123.279 120.200 0.029 0.000 2.515 89 E HA -0.016 4.334 4.350 0.000 0.000 0.201 89 E C -0.087 176.547 176.600 0.056 0.000 1.071 89 E CA 0.005 56.429 56.400 0.040 0.000 0.880 89 E CB -0.521 29.203 29.700 0.041 0.000 0.828 89 E HN 0.773 nan 8.360 nan 0.000 0.540 90 N N 1.423 120.148 118.700 0.042 0.000 2.454 90 N HA -0.088 4.652 4.740 0.000 0.000 0.260 90 N C -0.093 175.412 175.510 -0.008 0.000 1.218 90 N CA 0.128 53.204 53.050 0.043 0.000 0.904 90 N CB 0.789 39.303 38.487 0.045 0.000 1.065 90 N HN -0.193 nan 8.380 nan 0.000 0.462 91 S N 2.334 118.020 115.700 -0.024 0.000 2.558 91 S HA 0.040 4.510 4.470 0.000 0.000 0.288 91 S C 0.509 175.017 174.600 -0.154 0.000 1.318 91 S CA 0.387 58.449 58.200 -0.230 0.000 1.056 91 S CB -0.282 62.757 63.200 -0.268 0.000 0.853 91 S HN 1.201 nan 8.310 nan 0.000 0.505 92 S N 1.988 117.581 115.700 -0.180 0.000 3.797 92 S HA -0.181 4.289 4.470 0.000 0.000 0.374 92 S C 0.104 174.418 174.600 -0.477 0.000 0.970 92 S CA 0.343 58.374 58.200 -0.281 0.000 1.177 92 S CB -2.219 60.798 63.200 -0.305 0.000 0.891 92 S HN 2.078 nan 8.310 nan 0.000 0.491 93 V N 2.921 122.635 119.914 -0.335 0.000 2.964 93 V HA -0.090 4.030 4.120 0.000 0.000 0.286 93 V C 0.121 175.892 176.094 -0.538 0.000 1.363 93 V CA 1.221 63.278 62.300 -0.406 0.000 1.411 93 V CB -0.054 31.507 31.823 -0.437 0.000 0.835 93 V HN 0.485 nan 8.190 nan 0.000 0.487 94 Y N 7.070 127.225 120.300 -0.242 0.000 2.327 94 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 94 Y C 0.067 175.931 175.900 -0.060 0.000 1.035 94 Y CA -0.248 57.828 58.100 -0.040 0.000 1.165 94 Y CB 1.136 39.641 38.460 0.075 0.000 1.181 94 Y HN 0.581 nan 8.280 nan 0.000 0.494 95 F N 2.444 122.686 119.950 0.487 0.000 2.469 95 F HA 0.486 5.013 4.527 0.000 0.000 0.332 95 F C 0.106 176.044 175.800 0.229 0.000 1.103 95 F CA -1.415 56.813 58.000 0.379 0.000 0.979 95 F CB 0.992 40.258 39.000 0.443 0.000 1.137 95 F HN 0.512 nan 8.300 nan 0.000 0.463 96 c N 1.633 120.313 118.600 0.133 0.000 2.370 96 c HA 0.987 5.558 4.570 0.000 0.000 0.354 96 c C -0.193 173.706 174.090 -0.319 0.000 1.218 96 c CA -0.645 55.349 56.329 -0.559 0.000 2.154 96 c CB 0.093 42.056 42.510 -0.912 0.000 2.391 96 c HN 1.083 nan 8.230 nan 0.000 0.540 97 A N 3.395 125.937 122.820 -0.464 0.000 2.547 97 A HA 0.836 5.156 4.320 0.000 0.000 0.297 97 A C -0.854 176.585 177.584 -0.241 0.000 1.056 97 A CA -0.546 51.212 52.037 -0.464 0.000 0.688 97 A CB 1.280 19.638 19.000 -1.069 0.000 1.282 97 A HN 1.057 nan 8.150 nan 0.000 0.400 98 R N 2.656 123.041 120.500 -0.193 0.000 2.494 98 R HA 0.644 4.984 4.340 0.000 0.000 0.305 98 R C -0.989 175.202 176.300 -0.183 0.000 0.959 98 R CA -0.620 55.379 56.100 -0.168 0.000 0.864 98 R CB 0.870 30.979 30.300 -0.319 0.000 1.159 98 R HN 0.772 nan 8.270 nan 0.000 0.446 99 L N 1.879 122.960 121.223 -0.236 0.000 2.476 99 L HA 0.099 4.439 4.340 0.000 0.000 0.255 99 L C 0.841 177.443 176.870 -0.447 0.000 1.218 99 L CA 0.040 54.617 54.840 -0.439 0.000 0.819 99 L CB 0.329 42.105 42.059 -0.472 0.000 1.119 99 L HN 0.636 nan 8.230 nan 0.000 0.485 100 D N 0.613 120.581 120.400 -0.721 0.000 2.881 100 D HA 0.313 4.953 4.640 0.000 0.000 0.240 100 D C 0.177 176.330 176.300 -0.245 0.000 1.249 100 D CA 0.472 54.179 54.000 -0.488 0.000 0.839 100 D CB -0.250 40.109 40.800 -0.735 0.000 1.042 100 D HN 0.696 nan 8.370 nan 0.000 0.475 101 G N 1.885 110.615 108.800 -0.117 0.000 3.190 101 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 101 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 101 G C -0.234 174.490 174.900 -0.293 0.000 1.033 101 G CA -0.541 44.471 45.100 -0.146 0.000 0.797 101 G HN 0.600 nan 8.290 nan 0.000 0.567 102 N N -0.460 118.059 118.700 -0.302 0.000 2.531 102 N HA -0.151 4.589 4.740 0.000 0.000 0.279 102 N C -0.348 174.938 175.510 -0.372 0.000 1.267 102 N CA 1.230 54.025 53.050 -0.424 0.000 0.663 102 N CB -1.444 36.810 38.487 -0.388 0.000 0.886 102 N HN 0.954 nan 8.380 nan 0.000 0.544 103 Y N 1.390 121.561 120.300 -0.216 0.000 2.301 103 Y HA 0.524 5.074 4.550 0.000 0.000 0.325 103 Y C 1.657 177.456 175.900 -0.169 0.000 1.203 103 Y CA 0.487 58.457 58.100 -0.216 0.000 1.255 103 Y CB 1.192 39.545 38.460 -0.177 0.000 1.232 103 Y HN 0.686 nan 8.280 nan 0.000 0.501 104 G N 0.733 109.517 108.800 -0.026 0.000 3.188 104 G HA2 0.153 4.113 3.960 0.000 0.000 0.683 104 G HA3 0.153 4.113 3.960 0.000 0.000 0.683 104 G C 0.417 175.249 174.900 -0.114 0.000 1.164 104 G CA 0.053 45.119 45.100 -0.056 0.000 1.059 104 G HN 1.457 nan 8.290 nan 0.000 0.570 105 G N 1.652 110.362 108.800 -0.150 0.000 4.417 105 G HA2 0.446 4.406 3.960 0.000 0.000 0.221 105 G HA3 0.446 4.406 3.960 0.000 0.000 0.221 105 G C 0.163 174.925 174.900 -0.231 0.000 1.003 105 G CA 0.473 45.468 45.100 -0.175 0.000 0.832 105 G HN 1.664 nan 8.290 nan 0.000 0.356 106 W N 0.330 121.415 121.300 -0.358 0.000 2.819 106 W HA 0.755 5.415 4.660 0.000 0.000 0.337 106 W C -1.646 174.645 176.519 -0.380 0.000 1.077 106 W CA -2.571 54.569 57.345 -0.341 0.000 1.226 106 W CB 0.372 29.765 29.460 -0.112 0.000 1.419 106 W HN -0.116 nan 8.180 nan 0.000 0.502 107 F N 2.655 122.664 119.950 0.098 0.000 2.445 107 F HA 0.417 4.944 4.527 0.000 0.000 0.359 107 F C 1.202 176.989 175.800 -0.022 0.000 1.101 107 F CA -0.084 57.806 58.000 -0.183 0.000 1.177 107 F CB 1.204 39.931 39.000 -0.455 0.000 1.110 107 F HN 0.594 nan 8.300 nan 0.000 0.522 108 A N 3.125 125.805 122.820 -0.233 0.000 2.115 108 A HA 0.233 4.553 4.320 0.000 0.000 0.211 108 A C -0.437 176.804 177.584 -0.572 0.000 1.169 108 A CA 0.424 52.261 52.037 -0.334 0.000 0.787 108 A CB -0.080 18.458 19.000 -0.769 0.000 0.858 108 A HN 0.653 nan 8.150 nan 0.000 0.474 109 Y N -1.954 118.294 120.300 -0.086 0.000 2.373 109 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 109 Y C -1.061 174.751 175.900 -0.147 0.000 0.979 109 Y CA -1.109 56.953 58.100 -0.063 0.000 1.080 109 Y CB 1.075 39.410 38.460 -0.208 0.000 1.190 109 Y HN 0.265 nan 8.280 nan 0.000 0.446 110 W N 1.248 122.584 121.300 0.059 0.000 2.689 110 W HA 0.708 5.368 4.660 0.000 0.000 0.340 110 W C 0.482 177.035 176.519 0.056 0.000 1.060 110 W CA -1.058 56.282 57.345 -0.008 0.000 1.218 110 W CB 1.633 30.998 29.460 -0.158 0.000 1.410 110 W HN 0.721 nan 8.180 nan 0.000 0.528 111 G N 1.411 110.412 108.800 0.335 0.000 2.634 111 G HA2 0.136 4.096 3.960 0.000 0.000 0.255 111 G HA3 0.136 4.096 3.960 0.000 0.000 0.255 111 G C 0.762 175.927 174.900 0.441 0.000 1.205 111 G CA -0.350 44.943 45.100 0.321 0.000 0.884 111 G HN 0.565 nan 8.290 nan 0.000 0.549 112 Q N 0.013 120.008 119.800 0.326 0.000 2.297 112 Q HA 0.208 4.548 4.340 0.000 0.000 0.204 112 Q C 0.815 177.057 176.000 0.402 0.000 0.962 112 Q CA 1.235 57.225 55.803 0.311 0.000 0.879 112 Q CB -0.235 28.610 28.738 0.179 0.000 0.947 112 Q HN 1.836 nan 8.270 nan 0.000 0.462 113 G N -0.052 108.930 108.800 0.303 0.000 2.770 113 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 113 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 113 G C -1.007 173.842 174.900 -0.086 0.000 1.180 113 G CA -0.289 44.718 45.100 -0.155 0.000 0.767 113 G HN 0.136 nan 8.290 nan 0.000 0.646 114 T N 1.492 115.974 114.554 -0.121 0.000 2.892 114 T HA 0.584 4.934 4.350 0.000 0.000 0.311 114 T C 0.408 175.089 174.700 -0.031 0.000 1.033 114 T CA 0.230 62.324 62.100 -0.010 0.000 0.991 114 T CB 1.374 70.294 68.868 0.087 0.000 0.981 114 T HN 1.096 nan 8.240 nan 0.000 0.457 115 S N 2.881 118.547 115.700 -0.056 0.000 2.531 115 S HA 0.465 4.935 4.470 0.000 0.000 0.279 115 S C -0.168 174.424 174.600 -0.013 0.000 1.305 115 S CA -0.387 57.776 58.200 -0.061 0.000 1.058 115 S CB 0.160 63.315 63.200 -0.075 0.000 0.899 115 S HN 0.494 nan 8.310 nan 0.000 0.493 116 V N 5.587 125.506 119.914 0.009 0.000 2.447 116 V HA 0.366 4.486 4.120 0.000 0.000 0.292 116 V C -0.232 175.879 176.094 0.028 0.000 1.021 116 V CA -0.731 61.595 62.300 0.043 0.000 0.850 116 V CB 1.888 33.795 31.823 0.139 0.000 1.005 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 T N 3.978 118.542 114.554 0.016 0.000 2.767 117 T HA 0.426 4.776 4.350 0.000 0.000 0.284 117 T C -0.260 174.479 174.700 0.064 0.000 0.973 117 T CA -0.319 61.799 62.100 0.030 0.000 0.996 117 T CB 1.837 70.698 68.868 -0.012 0.000 0.927 117 T HN 0.424 nan 8.240 nan 0.000 0.456 118 V N 3.805 123.769 119.914 0.082 0.000 2.225 118 V HA 0.618 4.738 4.120 0.000 0.000 0.264 118 V C -0.329 175.836 176.094 0.119 0.000 1.067 118 V CA -0.052 62.299 62.300 0.085 0.000 0.903 118 V CB 0.246 32.099 31.823 0.051 0.000 1.136 118 V HN 0.890 nan 8.190 nan 0.000 0.456 119 S N 2.890 118.705 115.700 0.193 0.000 2.599 119 S HA 0.546 5.016 4.470 0.000 0.000 0.287 119 S C 0.914 175.591 174.600 0.127 0.000 1.105 119 S CA 0.111 58.433 58.200 0.204 0.000 0.899 119 S CB 2.314 65.781 63.200 0.444 0.000 1.100 119 S HN 0.889 nan 8.310 nan 0.000 0.482 120 S N 1.737 117.439 115.700 0.003 0.000 2.605 120 S HA 0.441 4.911 4.470 0.000 0.000 0.217 120 S C 0.681 175.194 174.600 -0.145 0.000 0.958 120 S CA -0.040 58.135 58.200 -0.042 0.000 0.919 120 S CB -0.233 62.941 63.200 -0.044 0.000 0.780 120 S HN 0.975 nan 8.310 nan 0.000 0.507 121 A N 1.951 124.558 122.820 -0.356 0.000 2.425 121 A HA 0.417 4.737 4.320 0.000 0.000 0.249 121 A C 0.309 177.683 177.584 -0.349 0.000 1.084 121 A CA -0.414 51.244 52.037 -0.633 0.000 0.781 121 A CB 0.168 18.211 19.000 -1.595 0.000 1.019 121 A HN 0.496 nan 8.150 nan 0.000 0.490 122 K N 1.237 121.514 120.400 -0.205 0.000 2.298 122 K HA 0.227 4.548 4.320 0.000 0.000 0.280 122 K C 0.429 177.085 176.600 0.094 0.000 1.032 122 K CA -0.001 56.270 56.287 -0.026 0.000 0.958 122 K CB 0.540 33.025 32.500 -0.025 0.000 0.978 122 K HN 0.736 nan 8.250 nan 0.000 0.472 123 T N 2.539 117.196 114.554 0.172 0.000 2.871 123 T HA 0.043 4.393 4.350 0.000 0.000 0.296 123 T C -0.631 174.189 174.700 0.199 0.000 0.998 123 T CA 0.210 62.456 62.100 0.243 0.000 1.162 123 T CB 0.047 69.030 68.868 0.191 0.000 0.947 123 T HN 0.594 nan 8.240 nan 0.000 0.536 124 T N 8.516 123.221 114.554 0.252 0.000 2.886 124 T HA 0.558 4.908 4.350 0.000 0.000 0.292 124 T C -2.708 172.098 174.700 0.176 0.000 1.012 124 T CA -1.069 61.139 62.100 0.181 0.000 0.982 124 T CB 2.033 70.988 68.868 0.144 0.000 1.018 124 T HN 0.507 nan 8.240 nan 0.000 0.451 125 P HA 0.310 nan 4.420 nan 0.000 0.274 125 P C -2.646 174.626 177.300 -0.048 0.000 1.231 125 P CA -1.556 61.563 63.100 0.031 0.000 0.790 125 P CB -0.049 31.686 31.700 0.059 0.000 0.951 126 P HA 0.163 nan 4.420 nan 0.000 0.279 126 P C -0.649 176.594 177.300 -0.096 0.000 1.282 126 P CA -0.340 62.680 63.100 -0.134 0.000 0.788 126 P CB 0.538 32.035 31.700 -0.338 0.000 1.139 127 S N -0.436 115.170 115.700 -0.156 0.000 2.524 127 S HA 0.268 4.738 4.470 0.000 0.000 0.227 127 S C -0.357 173.911 174.600 -0.553 0.000 1.304 127 S CA -0.572 57.460 58.200 -0.279 0.000 1.185 127 S CB 0.256 63.283 63.200 -0.287 0.000 1.104 127 S HN 0.142 nan 8.310 nan 0.000 0.475 128 V N 4.508 124.253 119.914 -0.281 0.000 2.455 128 V HA 0.283 4.403 4.120 0.000 0.000 0.273 128 V C -0.958 175.128 176.094 -0.014 0.000 1.045 128 V CA -0.156 62.022 62.300 -0.203 0.000 0.976 128 V CB -0.364 31.401 31.823 -0.097 0.000 0.993 128 V HN 0.657 nan 8.190 nan 0.000 0.475 129 Y N 5.713 126.020 120.300 0.012 0.000 2.328 129 Y HA 0.477 5.027 4.550 0.000 0.000 0.333 129 Y C -2.291 173.627 175.900 0.032 0.000 0.958 129 Y CA -4.116 53.998 58.100 0.022 0.000 1.167 129 Y CB 1.219 39.694 38.460 0.025 0.000 1.151 129 Y HN 0.484 nan 8.280 nan 0.000 0.470 130 P HA 0.110 nan 4.420 nan 0.000 0.267 130 P C -0.452 176.935 177.300 0.145 0.000 1.205 130 P CA 0.144 63.336 63.100 0.153 0.000 0.765 130 P CB 0.683 32.468 31.700 0.142 0.000 0.828 131 L N 2.704 124.009 121.223 0.136 0.000 2.265 131 L HA 0.487 4.827 4.340 0.000 0.000 0.288 131 L C 0.664 177.558 176.870 0.040 0.000 1.058 131 L CA -0.684 54.208 54.840 0.087 0.000 0.809 131 L CB 0.886 42.992 42.059 0.077 0.000 1.179 131 L HN 0.348 nan 8.230 nan 0.000 0.429 132 A N 6.267 129.110 122.820 0.039 0.000 2.276 132 A HA 0.684 5.005 4.320 0.000 0.000 0.300 132 A C -2.149 175.430 177.584 -0.008 0.000 1.235 132 A CA -1.217 50.844 52.037 0.041 0.000 0.867 132 A CB -0.077 18.974 19.000 0.085 0.000 1.137 132 A HN 0.468 nan 8.150 nan 0.000 0.527 133 P HA 0.326 nan 4.420 nan 0.000 0.274 133 P C 0.036 177.358 177.300 0.037 0.000 1.237 133 P CA -0.218 62.834 63.100 -0.081 0.000 0.793 133 P CB 1.542 33.095 31.700 -0.245 0.000 0.977 134 V N -0.212 119.723 119.914 0.035 0.000 3.544 134 V HA 0.141 4.261 4.120 0.000 0.000 0.298 134 V C 0.341 176.445 176.094 0.016 0.000 1.580 134 V CA 0.670 62.971 62.300 0.001 0.000 1.122 134 V CB -0.503 31.314 31.823 -0.010 0.000 0.951 134 V HN 0.842 nan 8.190 nan 0.000 0.448 135 C N -0.531 118.790 119.300 0.035 0.000 5.918 135 C HA -0.005 4.455 4.460 0.000 0.000 0.319 135 C C 1.241 176.254 174.990 0.040 0.000 2.344 135 C CA -0.133 58.905 59.018 0.032 0.000 2.114 135 C CB -1.525 26.227 27.740 0.019 0.000 3.162 135 C HN 1.010 nan 8.230 nan 0.000 0.326 136 G N 1.502 110.325 108.800 0.039 0.000 2.701 136 G HA2 0.598 4.558 3.960 0.000 0.000 0.300 136 G HA3 0.598 4.558 3.960 0.000 0.000 0.300 136 G C -0.845 174.085 174.900 0.050 0.000 1.410 136 G CA 0.790 45.914 45.100 0.041 0.000 1.014 136 G HN 0.591 nan 8.290 nan 0.000 0.509 137 D N -0.492 119.942 120.400 0.056 0.000 2.509 137 D HA 0.364 5.004 4.640 0.000 0.000 0.275 137 D C 1.098 177.424 176.300 0.043 0.000 1.189 137 D CA 0.753 54.792 54.000 0.065 0.000 1.098 137 D CB -0.330 40.521 40.800 0.085 0.000 1.177 137 D HN 1.192 nan 8.370 nan 0.000 0.599 138 T N -3.820 110.759 114.554 0.041 0.000 3.935 138 T HA -0.229 4.121 4.350 0.000 0.000 0.346 138 T C 0.844 175.559 174.700 0.026 0.000 0.758 138 T CA 1.968 64.086 62.100 0.029 0.000 1.874 138 T CB -3.005 65.874 68.868 0.019 0.000 1.875 138 T HN 0.759 nan 8.240 nan 0.000 0.802 139 T N -1.122 113.452 114.554 0.033 0.000 3.241 139 T HA 0.632 4.983 4.350 0.000 0.000 0.191 139 T C 1.641 176.354 174.700 0.020 0.000 0.706 139 T CA 0.070 62.185 62.100 0.024 0.000 2.251 139 T CB -0.404 68.479 68.868 0.025 0.000 2.592 139 T HN 0.859 nan 8.240 nan 0.000 0.351 140 G N -0.324 108.486 108.800 0.017 0.000 2.504 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.257 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.257 140 G C 1.166 176.074 174.900 0.013 0.000 1.451 140 G CA 0.241 45.347 45.100 0.011 0.000 1.059 140 G HN 0.561 nan 8.290 nan 0.000 0.550 141 S N -1.121 114.583 115.700 0.007 0.000 2.329 141 S HA 0.030 4.500 4.470 0.000 0.000 0.215 141 S C 1.400 176.006 174.600 0.010 0.000 1.031 141 S CA 1.496 59.700 58.200 0.007 0.000 0.985 141 S CB -0.530 62.670 63.200 0.001 0.000 0.917 141 S HN 1.012 nan 8.310 nan 0.000 0.441 142 S N 0.063 115.763 115.700 -0.000 0.000 2.638 142 S HA 0.777 5.247 4.470 0.000 0.000 0.302 142 S C -0.912 173.677 174.600 -0.019 0.000 1.096 142 S CA -0.868 57.329 58.200 -0.004 0.000 0.953 142 S CB 1.908 65.096 63.200 -0.020 0.000 1.107 142 S HN 0.176 nan 8.310 nan 0.000 0.503 143 V N 1.197 121.094 119.914 -0.028 0.000 2.581 143 V HA 0.592 4.712 4.120 0.000 0.000 0.303 143 V C -0.246 175.752 176.094 -0.161 0.000 1.041 143 V CA -0.603 61.653 62.300 -0.073 0.000 0.907 143 V CB 1.806 33.607 31.823 -0.035 0.000 0.994 143 V HN 1.031 nan 8.190 nan 0.000 0.442 144 T N 6.169 120.611 114.554 -0.187 0.000 2.788 144 T HA 0.619 4.969 4.350 0.000 0.000 0.296 144 T C -0.404 174.123 174.700 -0.287 0.000 1.009 144 T CA -0.265 61.696 62.100 -0.231 0.000 0.949 144 T CB 0.356 69.120 68.868 -0.173 0.000 0.946 144 T HN 0.584 nan 8.240 nan 0.000 0.453 145 L N 1.142 122.129 121.223 -0.394 0.000 2.329 145 L HA 1.009 5.349 4.340 0.000 0.000 0.279 145 L C 0.395 177.120 176.870 -0.241 0.000 1.014 145 L CA -0.984 53.617 54.840 -0.399 0.000 0.814 145 L CB 1.324 42.973 42.059 -0.684 0.000 1.257 145 L HN 0.587 nan 8.230 nan 0.000 0.424 146 G N 0.451 109.221 108.800 -0.051 0.000 2.705 146 G HA2 0.568 4.528 3.960 0.000 0.000 0.299 146 G HA3 0.568 4.528 3.960 0.000 0.000 0.299 146 G C -1.374 173.731 174.900 0.341 0.000 1.315 146 G CA -0.641 44.545 45.100 0.144 0.000 1.045 146 G HN 0.848 nan 8.290 nan 0.000 0.517 147 c N 0.725 119.539 118.600 0.357 0.000 2.892 147 c HA 0.550 5.120 4.570 0.000 0.000 0.360 147 c C -0.488 173.676 174.090 0.125 0.000 1.054 147 c CA -0.912 55.550 56.329 0.220 0.000 1.326 147 c CB -0.614 41.929 42.510 0.054 0.000 1.806 147 c HN 0.753 nan 8.230 nan 0.000 0.490 148 L N 5.076 126.360 121.223 0.103 0.000 2.439 148 L HA 0.793 5.133 4.340 0.000 0.000 0.261 148 L C -0.057 176.787 176.870 -0.044 0.000 1.153 148 L CA 0.381 55.255 54.840 0.057 0.000 0.808 148 L CB 1.713 43.833 42.059 0.101 0.000 1.126 148 L HN 0.601 nan 8.230 nan 0.000 0.460 149 V N 4.674 124.547 119.914 -0.069 0.000 2.818 149 V HA 0.360 4.480 4.120 0.000 0.000 0.256 149 V C -0.909 175.163 176.094 -0.036 0.000 0.925 149 V CA -0.583 61.644 62.300 -0.121 0.000 0.908 149 V CB 0.795 32.577 31.823 -0.068 0.000 1.052 149 V HN 0.908 nan 8.190 nan 0.000 0.498 150 K N 4.527 124.830 120.400 -0.162 0.000 2.156 150 K HA 0.827 5.147 4.320 0.000 0.000 0.254 150 K C 0.097 176.674 176.600 -0.039 0.000 0.950 150 K CA 0.231 56.476 56.287 -0.069 0.000 0.849 150 K CB 1.867 34.327 32.500 -0.066 0.000 1.100 150 K HN 1.752 nan 8.250 nan 0.000 0.434 151 G N 3.278 112.060 108.800 -0.031 0.000 2.897 151 G HA2 -0.073 3.887 3.960 0.000 0.000 0.436 151 G HA3 -0.073 3.887 3.960 0.000 0.000 0.436 151 G C -1.445 173.521 174.900 0.110 0.000 1.079 151 G CA 0.013 45.106 45.100 -0.011 0.000 1.090 151 G HN 0.953 nan 8.290 nan 0.000 0.480 152 Y N -1.130 119.165 120.300 -0.007 0.000 2.786 152 Y HA 0.625 5.175 4.550 0.000 0.000 0.365 152 Y C -0.235 175.764 175.900 0.165 0.000 1.171 152 Y CA -1.493 56.613 58.100 0.011 0.000 1.214 152 Y CB 0.185 38.533 38.460 -0.187 0.000 1.411 152 Y HN 0.680 nan 8.280 nan 0.000 0.485 153 F N 1.362 121.442 119.950 0.217 0.000 2.740 153 F HA 0.581 5.108 4.527 0.000 0.000 0.304 153 F C -2.304 173.757 175.800 0.435 0.000 1.098 153 F CA -1.338 56.757 58.000 0.159 0.000 1.258 153 F CB 0.134 39.142 39.000 0.013 0.000 1.061 153 F HN 0.297 nan 8.300 nan 0.000 0.598 154 P HA 0.046 nan 4.420 nan 0.000 0.270 154 P C 0.653 178.186 177.300 0.389 0.000 1.242 154 P CA 0.439 63.743 63.100 0.339 0.000 0.768 154 P CB 0.769 32.717 31.700 0.413 0.000 0.820 155 E N 5.541 125.809 120.200 0.113 0.000 2.012 155 E HA -0.087 4.263 4.350 0.000 0.000 0.197 155 E C -1.145 175.449 176.600 -0.009 0.000 1.007 155 E CA 1.316 57.674 56.400 -0.070 0.000 0.816 155 E CB -1.808 27.737 29.700 -0.258 0.000 0.762 155 E HN 0.436 nan 8.360 nan 0.000 0.451 156 P HA 0.019 nan 4.420 nan 0.000 0.262 156 P C -0.641 176.641 177.300 -0.031 0.000 1.199 156 P CA 0.379 63.446 63.100 -0.055 0.000 0.763 156 P CB 0.944 32.600 31.700 -0.074 0.000 0.790 157 V N 3.840 123.722 119.914 -0.053 0.000 3.040 157 V HA 0.494 4.614 4.120 0.000 0.000 0.312 157 V C 0.093 176.146 176.094 -0.069 0.000 1.115 157 V CA -0.435 61.816 62.300 -0.082 0.000 0.998 157 V CB 2.640 34.336 31.823 -0.211 0.000 1.042 157 V HN 0.474 nan 8.190 nan 0.000 0.433 158 T N 1.854 116.362 114.554 -0.076 0.000 3.068 158 T HA 0.382 4.732 4.350 0.000 0.000 0.364 158 T C -0.529 174.118 174.700 -0.089 0.000 1.161 158 T CA -0.274 61.786 62.100 -0.066 0.000 1.155 158 T CB 0.931 69.765 68.868 -0.057 0.000 1.060 158 T HN 0.318 nan 8.240 nan 0.000 0.513 159 V N 3.660 123.519 119.914 -0.091 0.000 2.530 159 V HA 0.544 4.664 4.120 0.000 0.000 0.282 159 V C 0.433 176.429 176.094 -0.162 0.000 1.048 159 V CA -0.038 62.168 62.300 -0.157 0.000 0.997 159 V CB 1.188 32.931 31.823 -0.134 0.000 0.987 159 V HN 0.897 nan 8.190 nan 0.000 0.477 160 T N 3.509 117.903 114.554 -0.268 0.000 2.933 160 T HA 0.428 4.778 4.350 0.000 0.000 0.305 160 T C -1.278 173.247 174.700 -0.292 0.000 1.092 160 T CA -0.472 61.526 62.100 -0.170 0.000 1.008 160 T CB 1.214 70.038 68.868 -0.073 0.000 1.102 160 T HN 0.567 nan 8.240 nan 0.000 0.469 161 W N 2.352 123.665 121.300 0.021 0.000 2.329 161 W HA 0.460 5.120 4.660 0.000 0.000 0.312 161 W C 0.259 176.796 176.519 0.030 0.000 1.054 161 W CA -0.367 56.995 57.345 0.028 0.000 1.245 161 W CB 0.394 29.871 29.460 0.028 0.000 1.255 161 W HN 0.706 nan 8.180 nan 0.000 0.436 162 N N 2.077 120.910 118.700 0.220 0.000 2.738 162 N HA -0.245 4.495 4.740 0.000 0.000 0.249 162 N C 0.303 175.870 175.510 0.095 0.000 1.047 162 N CA 1.483 54.623 53.050 0.149 0.000 0.707 162 N CB -1.738 36.849 38.487 0.167 0.000 0.937 162 N HN 0.481 nan 8.380 nan 0.000 0.545 163 S N -2.864 112.871 115.700 0.057 0.000 3.358 163 S HA -0.167 4.303 4.470 0.000 0.000 0.309 163 S C 1.328 175.954 174.600 0.044 0.000 1.247 163 S CA 1.881 60.101 58.200 0.034 0.000 0.961 163 S CB -1.506 61.712 63.200 0.030 0.000 1.074 163 S HN 1.819 nan 8.310 nan 0.000 0.625 164 G N -1.046 107.796 108.800 0.070 0.000 2.159 164 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 164 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 164 G C 0.648 175.591 174.900 0.073 0.000 0.986 164 G CA 0.639 45.782 45.100 0.071 0.000 0.651 164 G HN 0.774 nan 8.290 nan 0.000 0.523 165 S N -0.888 114.860 115.700 0.081 0.000 2.421 165 S HA 0.212 4.682 4.470 0.000 0.000 0.224 165 S C 0.947 175.594 174.600 0.079 0.000 1.035 165 S CA 0.875 59.117 58.200 0.070 0.000 0.953 165 S CB 0.176 63.414 63.200 0.064 0.000 0.810 165 S HN 0.682 nan 8.310 nan 0.000 0.497 166 L N 3.262 124.553 121.223 0.114 0.000 2.397 166 L HA 0.366 4.706 4.340 0.000 0.000 0.263 166 L C 0.594 177.534 176.870 0.118 0.000 1.136 166 L CA -0.093 54.810 54.840 0.107 0.000 1.019 166 L CB -0.098 42.041 42.059 0.133 0.000 1.352 166 L HN 0.111 nan 8.230 nan 0.000 0.420 167 S N -0.597 115.150 115.700 0.077 0.000 2.593 167 S HA 0.339 4.809 4.470 0.000 0.000 0.236 167 S C 0.563 175.184 174.600 0.036 0.000 0.991 167 S CA -0.487 57.758 58.200 0.074 0.000 0.963 167 S CB -0.038 63.199 63.200 0.062 0.000 0.865 167 S HN 0.460 nan 8.310 nan 0.000 0.488 168 S N 1.011 116.720 115.700 0.015 0.000 2.608 168 S HA 0.655 5.125 4.470 0.000 0.000 0.291 168 S C 1.057 175.647 174.600 -0.016 0.000 1.146 168 S CA -0.077 58.124 58.200 0.001 0.000 1.043 168 S CB 1.042 64.242 63.200 -0.000 0.000 1.037 168 S HN 0.964 nan 8.310 nan 0.000 0.520 169 G N 0.628 109.437 108.800 0.016 0.000 2.233 169 G HA2 -0.212 3.748 3.960 0.000 0.000 0.270 169 G HA3 -0.212 3.748 3.960 0.000 0.000 0.270 169 G C -0.007 174.916 174.900 0.038 0.000 1.011 169 G CA 0.562 45.681 45.100 0.032 0.000 0.762 169 G HN 0.900 nan 8.290 nan 0.000 0.511 170 V N 0.704 120.672 119.914 0.090 0.000 2.398 170 V HA 0.660 4.780 4.120 0.000 0.000 0.286 170 V C -0.015 176.228 176.094 0.250 0.000 1.026 170 V CA -0.984 61.364 62.300 0.079 0.000 0.868 170 V CB 0.935 32.780 31.823 0.037 0.000 0.982 170 V HN 0.367 nan 8.190 nan 0.000 0.443 171 H N 4.308 123.328 119.070 -0.084 0.000 2.792 171 H HA 0.341 4.897 4.556 0.000 0.000 0.298 171 H C -0.507 174.661 175.328 -0.268 0.000 1.042 171 H CA -0.711 55.196 56.048 -0.234 0.000 1.300 171 H CB 1.464 31.026 29.762 -0.332 0.000 1.431 171 H HN 0.612 nan 8.280 nan 0.000 0.496 172 T N 4.469 118.964 114.554 -0.098 0.000 2.771 172 T HA 0.204 4.554 4.350 0.000 0.000 0.291 172 T C 0.087 174.702 174.700 -0.142 0.000 0.954 172 T CA -0.334 61.774 62.100 0.012 0.000 1.045 172 T CB 0.199 69.113 68.868 0.076 0.000 0.917 172 T HN 0.233 nan 8.240 nan 0.000 0.484 173 F N 3.559 123.562 119.950 0.089 0.000 2.399 173 F HA 0.413 4.940 4.527 0.000 0.000 0.334 173 F C -1.773 174.054 175.800 0.045 0.000 1.097 173 F CA -2.729 55.309 58.000 0.064 0.000 1.076 173 F CB 0.365 39.406 39.000 0.067 0.000 1.162 173 F HN 0.333 nan 8.300 nan 0.000 0.495 174 P HA 0.081 nan 4.420 nan 0.000 0.266 174 P C -0.709 176.659 177.300 0.113 0.000 1.195 174 P CA -0.160 63.002 63.100 0.103 0.000 0.768 174 P CB 0.442 32.188 31.700 0.076 0.000 0.838 175 A N 2.615 125.473 122.820 0.063 0.000 2.366 175 A HA 0.465 4.785 4.320 0.000 0.000 0.249 175 A C -0.331 177.313 177.584 0.099 0.000 1.084 175 A CA -0.002 52.080 52.037 0.074 0.000 0.794 175 A CB 0.219 19.228 19.000 0.015 0.000 1.034 175 A HN 0.381 nan 8.150 nan 0.000 0.491 176 V N 1.503 121.497 119.914 0.134 0.000 2.808 176 V HA 0.440 4.560 4.120 0.000 0.000 0.308 176 V C -0.562 175.603 176.094 0.118 0.000 1.099 176 V CA -0.453 61.929 62.300 0.137 0.000 0.920 176 V CB 1.671 33.535 31.823 0.069 0.000 1.014 176 V HN 0.928 nan 8.190 nan 0.000 0.425 177 L N 2.937 124.212 121.223 0.087 0.000 2.280 177 L HA 0.623 4.963 4.340 0.000 0.000 0.287 177 L C 0.989 177.821 176.870 -0.062 0.000 1.023 177 L CA -0.388 54.394 54.840 -0.096 0.000 0.819 177 L CB 1.578 43.424 42.059 -0.355 0.000 1.212 177 L HN 0.787 nan 8.230 nan 0.000 0.420 178 Q N 2.366 122.125 119.800 -0.068 0.000 2.402 178 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 178 Q C -0.014 175.951 176.000 -0.058 0.000 0.919 178 Q CA 0.810 56.585 55.803 -0.047 0.000 0.923 178 Q CB 0.473 29.189 28.738 -0.037 0.000 1.048 178 Q HN 0.866 nan 8.270 nan 0.000 0.515 179 S N 0.161 115.809 115.700 -0.086 0.000 2.828 179 S HA 0.182 4.652 4.470 0.000 0.000 0.149 179 S C -0.825 173.696 174.600 -0.131 0.000 0.924 179 S CA -0.338 57.807 58.200 -0.092 0.000 1.044 179 S CB -0.403 62.752 63.200 -0.075 0.000 1.595 179 S HN 0.242 nan 8.310 nan 0.000 0.454 180 D N 0.459 120.770 120.400 -0.148 0.000 2.983 180 D HA -0.162 4.478 4.640 0.000 0.000 0.225 180 D C -0.757 175.470 176.300 -0.122 0.000 1.174 180 D CA 1.019 54.896 54.000 -0.205 0.000 0.831 180 D CB -0.749 39.821 40.800 -0.383 0.000 1.104 180 D HN 0.549 nan 8.370 nan 0.000 0.421 181 L N 0.797 121.909 121.223 -0.184 0.000 2.541 181 L HA 0.260 4.600 4.340 0.000 0.000 0.266 181 L C -0.461 176.185 176.870 -0.374 0.000 0.966 181 L CA -0.675 54.031 54.840 -0.224 0.000 0.871 181 L CB 1.190 43.163 42.059 -0.142 0.000 1.232 181 L HN -0.135 nan 8.230 nan 0.000 0.408 182 Y N 1.018 121.055 120.300 -0.439 0.000 2.442 182 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 182 Y C 1.045 176.500 175.900 -0.742 0.000 1.129 182 Y CA -0.144 57.595 58.100 -0.603 0.000 1.365 182 Y CB 0.978 39.000 38.460 -0.729 0.000 1.233 182 Y HN 0.515 nan 8.280 nan 0.000 0.529 183 T N 4.603 119.062 114.554 -0.159 0.000 2.841 183 T HA 0.704 5.054 4.350 0.000 0.000 0.283 183 T C -1.314 173.419 174.700 0.056 0.000 1.000 183 T CA -0.778 61.285 62.100 -0.060 0.000 0.977 183 T CB 0.887 69.730 68.868 -0.041 0.000 0.979 183 T HN 0.674 nan 8.240 nan 0.000 0.446 184 L N 3.324 124.622 121.223 0.125 0.000 2.350 184 L HA 0.897 5.237 4.340 0.000 0.000 0.260 184 L C -0.692 176.245 176.870 0.112 0.000 1.015 184 L CA -0.444 54.481 54.840 0.142 0.000 0.821 184 L CB 2.253 44.428 42.059 0.193 0.000 1.370 184 L HN 1.025 nan 8.230 nan 0.000 0.416 185 S N 1.267 117.056 115.700 0.149 0.000 2.618 185 S HA 0.871 5.341 4.470 0.000 0.000 0.277 185 S C -0.923 173.881 174.600 0.339 0.000 1.138 185 S CA -0.677 57.616 58.200 0.156 0.000 0.844 185 S CB 1.778 64.992 63.200 0.023 0.000 1.127 185 S HN 0.749 nan 8.310 nan 0.000 0.474 186 S N 0.193 116.112 115.700 0.366 0.000 2.547 186 S HA 0.803 5.273 4.470 0.000 0.000 0.270 186 S C -1.290 173.612 174.600 0.504 0.000 1.150 186 S CA -0.195 58.312 58.200 0.513 0.000 0.850 186 S CB 1.320 64.798 63.200 0.464 0.000 1.118 186 S HN 1.716 nan 8.310 nan 0.000 0.461 187 S N 1.378 117.320 115.700 0.405 0.000 2.599 187 S HA 0.897 5.367 4.470 0.000 0.000 0.287 187 S C -1.205 173.247 174.600 -0.246 0.000 1.105 187 S CA -0.726 57.531 58.200 0.095 0.000 0.899 187 S CB 1.529 64.775 63.200 0.076 0.000 1.100 187 S HN 1.431 nan 8.310 nan 0.000 0.482 188 V N 1.067 120.646 119.914 -0.558 0.000 2.851 188 V HA 0.702 4.822 4.120 0.000 0.000 0.307 188 V C -1.272 174.548 176.094 -0.457 0.000 1.129 188 V CA -0.071 61.821 62.300 -0.679 0.000 0.932 188 V CB 2.166 33.191 31.823 -1.329 0.000 1.024 188 V HN 1.138 nan 8.190 nan 0.000 0.426 189 T N 6.223 120.594 114.554 -0.304 0.000 2.779 189 T HA 0.744 5.094 4.350 0.000 0.000 0.280 189 T C -0.614 173.996 174.700 -0.150 0.000 0.987 189 T CA -0.284 61.688 62.100 -0.214 0.000 0.966 189 T CB 1.237 70.005 68.868 -0.167 0.000 0.933 189 T HN 1.186 nan 8.240 nan 0.000 0.442 190 V N 1.880 121.724 119.914 -0.117 0.000 3.114 190 V HA 0.742 4.862 4.120 0.000 0.000 0.308 190 V C -3.047 173.043 176.094 -0.007 0.000 1.168 190 V CA -3.256 59.015 62.300 -0.048 0.000 1.015 190 V CB 1.561 33.373 31.823 -0.019 0.000 1.050 190 V HN 0.457 nan 8.190 nan 0.000 0.433 191 P HA 0.090 nan 4.420 nan 0.000 0.269 191 P C 1.082 178.419 177.300 0.063 0.000 1.211 191 P CA 0.732 63.849 63.100 0.028 0.000 0.781 191 P CB 0.493 32.209 31.700 0.027 0.000 0.877 192 S N -0.398 115.338 115.700 0.060 0.000 2.447 192 S HA -0.125 4.345 4.470 0.000 0.000 0.233 192 S C 1.524 176.179 174.600 0.091 0.000 1.006 192 S CA 1.313 59.568 58.200 0.092 0.000 0.957 192 S CB -1.127 62.112 63.200 0.066 0.000 0.773 192 S HN 0.521 nan 8.310 nan 0.000 0.507 193 S N 0.136 115.872 115.700 0.061 0.000 2.524 193 S HA 0.101 4.571 4.470 0.000 0.000 0.216 193 S C 1.469 176.095 174.600 0.043 0.000 0.987 193 S CA 0.430 58.653 58.200 0.039 0.000 0.909 193 S CB -0.497 62.718 63.200 0.024 0.000 0.781 193 S HN 0.498 nan 8.310 nan 0.000 0.521 194 T N 0.678 115.278 114.554 0.077 0.000 2.866 194 T HA 0.042 4.392 4.350 0.000 0.000 0.250 194 T C 1.170 175.949 174.700 0.130 0.000 1.033 194 T CA 0.770 62.921 62.100 0.085 0.000 1.145 194 T CB -0.425 68.493 68.868 0.084 0.000 0.866 194 T HN 0.635 nan 8.240 nan 0.000 0.434 195 W N 3.221 124.517 121.300 -0.006 0.000 2.354 195 W HA -0.014 4.646 4.660 0.000 0.000 0.315 195 W C -1.568 174.958 176.519 0.011 0.000 1.206 195 W CA 0.837 58.183 57.345 0.002 0.000 1.290 195 W CB -1.565 27.891 29.460 -0.008 0.000 1.152 195 W HN 0.195 nan 8.180 nan 0.000 0.489 196 P HA -0.224 nan 4.420 nan 0.000 0.216 196 P C 1.757 178.848 177.300 -0.349 0.000 1.154 196 P CA 3.069 65.841 63.100 -0.545 0.000 0.865 196 P CB -0.193 31.356 31.700 -0.252 0.000 0.789 197 S N -0.817 114.781 115.700 -0.170 0.000 2.412 197 S HA -0.060 4.410 4.470 0.000 0.000 0.199 197 S C 0.808 175.357 174.600 -0.085 0.000 1.099 197 S CA 0.681 58.820 58.200 -0.102 0.000 1.243 197 S CB -0.974 62.200 63.200 -0.043 0.000 0.996 197 S HN 0.163 nan 8.310 nan 0.000 0.402 198 E N 1.636 121.823 120.200 -0.022 0.000 2.447 198 E HA 0.140 4.490 4.350 0.000 0.000 0.259 198 E C 0.100 176.722 176.600 0.037 0.000 1.196 198 E CA 0.244 56.655 56.400 0.018 0.000 0.995 198 E CB 0.150 29.883 29.700 0.055 0.000 0.974 198 E HN 0.521 nan 8.360 nan 0.000 0.465 199 T N -2.063 112.538 114.554 0.079 0.000 2.743 199 T HA 0.457 4.807 4.350 0.000 0.000 0.292 199 T C -0.384 174.448 174.700 0.221 0.000 0.972 199 T CA -0.990 61.191 62.100 0.135 0.000 0.967 199 T CB 0.518 69.445 68.868 0.099 0.000 0.926 199 T HN 0.109 nan 8.240 nan 0.000 0.459 200 V N 4.357 124.483 119.914 0.355 0.000 2.353 200 V HA 0.483 4.603 4.120 0.000 0.000 0.264 200 V C 0.768 177.107 176.094 0.408 0.000 1.049 200 V CA -0.444 62.082 62.300 0.376 0.000 0.896 200 V CB 0.666 32.700 31.823 0.352 0.000 1.025 200 V HN 1.103 nan 8.190 nan 0.000 0.475 201 T N 4.904 119.655 114.554 0.329 0.000 2.807 201 T HA 0.380 4.730 4.350 0.000 0.000 0.279 201 T C -0.166 174.561 174.700 0.044 0.000 0.993 201 T CA -0.628 61.588 62.100 0.194 0.000 0.970 201 T CB 0.769 69.703 68.868 0.109 0.000 0.950 201 T HN 0.893 nan 8.240 nan 0.000 0.441 202 c N 4.623 123.065 118.600 -0.262 0.000 2.246 202 c HA 0.607 5.177 4.570 0.000 0.000 0.329 202 c C 0.278 174.136 174.090 -0.387 0.000 1.221 202 c CA -1.193 54.696 56.329 -0.733 0.000 1.697 202 c CB -1.858 39.822 42.510 -1.383 0.000 2.312 202 c HN 0.887 nan 8.230 nan 0.000 0.509 203 N N 2.762 121.286 118.700 -0.294 0.000 2.807 203 N HA 0.330 5.070 4.740 0.000 0.000 0.259 203 N C -0.234 175.167 175.510 -0.181 0.000 1.149 203 N CA -0.226 52.721 53.050 -0.172 0.000 1.042 203 N CB 0.626 39.053 38.487 -0.101 0.000 1.367 203 N HN 0.673 nan 8.380 nan 0.000 0.516 204 V N 1.186 120.989 119.914 -0.184 0.000 2.572 204 V HA 0.480 4.600 4.120 0.000 0.000 0.291 204 V C 0.555 176.585 176.094 -0.106 0.000 1.039 204 V CA -0.398 61.807 62.300 -0.158 0.000 1.055 204 V CB 0.584 32.309 31.823 -0.162 0.000 0.969 204 V HN 0.617 nan 8.190 nan 0.000 0.482 205 A N 4.294 127.059 122.820 -0.091 0.000 2.386 205 A HA 0.743 5.063 4.320 0.000 0.000 0.311 205 A C -0.631 176.939 177.584 -0.023 0.000 1.068 205 A CA -0.496 51.507 52.037 -0.057 0.000 0.743 205 A CB 1.226 20.191 19.000 -0.058 0.000 1.258 205 A HN 0.962 nan 8.150 nan 0.000 0.429 206 H N 4.363 123.350 119.070 -0.139 0.000 3.059 206 H HA 0.250 4.806 4.556 0.000 0.000 0.302 206 H C -2.546 172.720 175.328 -0.103 0.000 1.264 206 H CA -1.349 54.601 56.048 -0.163 0.000 1.615 206 H CB 2.293 31.916 29.762 -0.231 0.000 1.795 206 H HN 0.479 nan 8.280 nan 0.000 0.556 207 P HA -0.007 nan 4.420 nan 0.000 0.224 207 P C 1.280 178.391 177.300 -0.315 0.000 1.157 207 P CA 0.900 63.853 63.100 -0.246 0.000 0.799 207 P CB 0.318 31.917 31.700 -0.168 0.000 0.809 208 A N 1.095 123.582 122.820 -0.555 0.000 2.019 208 A HA -0.110 4.210 4.320 0.000 0.000 0.219 208 A C 2.112 179.566 177.584 -0.215 0.000 1.164 208 A CA 2.122 53.936 52.037 -0.372 0.000 0.644 208 A CB -1.163 17.621 19.000 -0.360 0.000 0.805 208 A HN 0.406 nan 8.150 nan 0.000 0.449 209 S N -2.311 113.248 115.700 -0.235 0.000 2.650 209 S HA 0.337 4.807 4.470 0.000 0.000 0.240 209 S C 0.517 175.123 174.600 0.011 0.000 1.007 209 S CA 0.797 59.013 58.200 0.027 0.000 0.984 209 S CB -0.307 63.031 63.200 0.230 0.000 0.910 209 S HN 1.139 nan 8.310 nan 0.000 0.509 210 S N 1.780 117.441 115.700 -0.066 0.000 3.550 210 S HA -0.157 4.313 4.470 0.000 0.000 0.372 210 S C 0.132 174.732 174.600 0.001 0.000 0.966 210 S CA 0.942 59.118 58.200 -0.041 0.000 1.229 210 S CB -2.011 61.173 63.200 -0.027 0.000 0.917 210 S HN 1.295 nan 8.310 nan 0.000 0.496 211 T N -0.115 114.456 114.554 0.029 0.000 3.064 211 T HA 0.511 4.861 4.350 0.000 0.000 0.367 211 T C -0.725 173.988 174.700 0.020 0.000 1.202 211 T CA -0.742 61.383 62.100 0.042 0.000 1.133 211 T CB 1.279 70.194 68.868 0.077 0.000 1.074 211 T HN 0.538 nan 8.240 nan 0.000 0.519 212 K N 3.199 123.598 120.400 -0.002 0.000 2.264 212 K HA 0.533 4.853 4.320 0.000 0.000 0.277 212 K C -0.465 176.124 176.600 -0.018 0.000 1.067 212 K CA -0.738 55.539 56.287 -0.017 0.000 0.900 212 K CB 0.538 33.025 32.500 -0.022 0.000 1.124 212 K HN 0.590 nan 8.250 nan 0.000 0.469 213 V N 0.809 120.705 119.914 -0.030 0.000 2.443 213 V HA 0.452 4.572 4.120 0.000 0.000 0.293 213 V C -1.376 174.691 176.094 -0.044 0.000 1.021 213 V CA -0.929 61.355 62.300 -0.027 0.000 0.848 213 V CB 1.584 33.395 31.823 -0.020 0.000 0.998 213 V HN 0.651 nan 8.190 nan 0.000 0.424 214 D N 4.142 124.522 120.400 -0.034 0.000 2.485 214 D HA 0.363 5.003 4.640 0.000 0.000 0.256 214 D C 0.149 176.433 176.300 -0.026 0.000 1.141 214 D CA -0.308 53.663 54.000 -0.047 0.000 0.942 214 D CB 0.903 41.681 40.800 -0.036 0.000 1.003 214 D HN 0.404 nan 8.370 nan 0.000 0.507 215 K N 1.194 121.576 120.400 -0.030 0.000 2.276 215 K HA 0.241 4.561 4.320 0.000 0.000 0.259 215 K C 0.361 176.977 176.600 0.027 0.000 1.001 215 K CA -0.145 56.148 56.287 0.010 0.000 0.927 215 K CB 1.222 33.737 32.500 0.026 0.000 0.969 215 K HN 0.221 nan 8.250 nan 0.000 0.490 216 K N 1.495 121.940 120.400 0.074 0.000 2.259 216 K HA 0.337 4.657 4.320 0.000 0.000 0.249 216 K C -0.843 175.865 176.600 0.179 0.000 0.942 216 K CA -0.820 55.543 56.287 0.127 0.000 0.816 216 K CB 1.037 33.606 32.500 0.116 0.000 1.155 216 K HN 0.237 nan 8.250 nan 0.000 0.428 217 I N 3.821 124.554 120.570 0.272 0.000 2.304 217 I HA 0.184 4.354 4.170 0.000 0.000 0.291 217 I C -0.769 175.627 176.117 0.465 0.000 1.018 217 I CA -0.257 61.245 61.300 0.336 0.000 1.260 217 I CB 1.405 39.598 38.000 0.321 0.000 1.390 217 I HN 0.247 nan 8.210 nan 0.000 0.475 218 V N 7.088 127.219 119.914 0.363 0.000 2.876 218 V HA 0.634 4.754 4.120 0.000 0.000 0.312 218 V C -1.957 174.331 176.094 0.324 0.000 1.085 218 V CA -1.424 61.054 62.300 0.298 0.000 0.945 218 V CB 1.523 33.425 31.823 0.132 0.000 1.017 218 V HN 0.595 nan 8.190 nan 0.000 0.428 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.257 63.100 0.262 0.000 0.800 219 P CB 0.000 31.781 31.700 0.135 0.000 0.726