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_Q 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 TKVDKKIV 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 -0.101 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 2 V N 3.465 123.198 119.914 -0.302 0.000 2.686 2 V HA 0.156 4.277 4.120 0.000 0.000 0.295 2 V C 0.962 176.957 176.094 -0.164 0.000 1.055 2 V CA -0.023 62.002 62.300 -0.459 0.000 1.050 2 V CB 1.259 32.295 31.823 -1.311 0.000 0.984 2 V HN 0.779 nan 8.190 nan 0.000 0.482 3 Q N 2.006 121.763 119.800 -0.071 0.000 2.525 3 Q HA 0.267 4.607 4.340 0.000 0.000 0.203 3 Q C 0.656 176.680 176.000 0.041 0.000 0.947 3 Q CA -0.219 55.594 55.803 0.017 0.000 0.881 3 Q CB -0.117 28.644 28.738 0.037 0.000 1.049 3 Q HN 0.589 nan 8.270 nan 0.000 0.600 4 L N 2.636 123.892 121.223 0.054 0.000 3.721 4 L HA -0.239 4.101 4.340 0.000 0.000 0.625 4 L C -0.877 176.050 176.870 0.095 0.000 1.186 4 L CA 0.644 55.529 54.840 0.075 0.000 0.961 4 L CB -0.865 41.206 42.059 0.020 0.000 1.418 4 L HN 0.387 nan 8.230 nan 0.000 0.838 5 Q N 1.449 121.307 119.800 0.097 0.000 2.387 5 Q HA 0.848 5.188 4.340 0.000 0.000 0.273 5 Q C -0.470 175.600 176.000 0.117 0.000 1.089 5 Q CA -0.607 55.263 55.803 0.111 0.000 0.824 5 Q CB 1.621 30.414 28.738 0.092 0.000 1.367 5 Q HN 0.584 nan 8.270 nan 0.000 0.443 6 Q N 0.255 120.136 119.800 0.134 0.000 3.226 6 Q HA 0.729 5.069 4.340 0.000 0.000 0.276 6 Q C -0.854 175.207 176.000 0.102 0.000 1.029 6 Q CA -1.224 54.667 55.803 0.147 0.000 0.854 6 Q CB 1.212 30.079 28.738 0.215 0.000 1.567 6 Q HN 0.761 nan 8.270 nan 0.000 0.481 7 S N -1.047 114.709 115.700 0.094 0.000 2.451 7 S HA 0.493 4.963 4.470 0.000 0.000 0.301 7 S C 0.701 175.323 174.600 0.037 0.000 1.116 7 S CA -0.336 57.896 58.200 0.052 0.000 1.093 7 S CB 1.342 64.564 63.200 0.036 0.000 1.017 7 S HN 0.807 nan 8.310 nan 0.000 0.482 8 G N 2.580 111.391 108.800 0.018 0.000 2.422 8 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 8 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 8 G C -1.451 173.441 174.900 -0.015 0.000 1.146 8 G CA 0.312 45.412 45.100 -0.000 0.000 0.769 8 G HN 0.642 nan 8.290 nan 0.000 0.547 9 P HA 0.285 nan 4.420 nan 0.000 0.274 9 P C -0.118 177.169 177.300 -0.021 0.000 1.256 9 P CA -0.049 63.036 63.100 -0.026 0.000 0.795 9 P CB 2.080 33.762 31.700 -0.030 0.000 1.038 10 E N -0.223 119.963 120.200 -0.022 0.000 4.510 10 E HA 0.415 4.765 4.350 0.000 0.000 0.137 10 E C -1.087 175.509 176.600 -0.007 0.000 1.210 10 E CA -0.434 55.955 56.400 -0.019 0.000 0.746 10 E CB 0.538 30.228 29.700 -0.017 0.000 2.029 10 E HN 0.418 nan 8.360 nan 0.000 0.467 11 L N 0.389 121.619 121.223 0.011 0.000 2.393 11 L HA 0.903 5.243 4.340 0.000 0.000 0.260 11 L C -1.271 175.627 176.870 0.047 0.000 1.002 11 L CA -0.812 54.051 54.840 0.039 0.000 0.818 11 L CB 2.313 44.416 42.059 0.073 0.000 1.369 11 L HN 0.319 nan 8.230 nan 0.000 0.412 12 V N 0.981 120.933 119.914 0.063 0.000 3.216 12 V HA 0.551 4.671 4.120 0.000 0.000 0.302 12 V C -1.329 174.802 176.094 0.061 0.000 1.286 12 V CA -0.695 61.633 62.300 0.045 0.000 1.048 12 V CB 2.782 34.609 31.823 0.007 0.000 1.081 12 V HN 0.929 nan 8.190 nan 0.000 0.442 13 K N 3.910 124.333 120.400 0.038 0.000 2.156 13 K HA 0.504 4.824 4.320 0.000 0.000 0.271 13 K C -2.677 173.934 176.600 0.018 0.000 0.995 13 K CA -1.700 54.606 56.287 0.031 0.000 0.890 13 K CB 1.428 33.939 32.500 0.018 0.000 1.073 13 K HN 0.474 nan 8.250 nan 0.000 0.454 14 P HA -0.111 nan 4.420 nan 0.000 0.264 14 P C 0.727 178.028 177.300 0.001 0.000 1.183 14 P CA 1.016 64.123 63.100 0.010 0.000 0.763 14 P CB 0.540 32.246 31.700 0.010 0.000 0.807 15 G N 1.775 110.573 108.800 -0.003 0.000 2.659 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.212 15 G HA3 -0.217 3.743 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 0.084 45.179 45.100 -0.008 0.000 0.739 15 G HN 0.831 nan 8.290 nan 0.000 0.528 16 A N 0.885 123.696 122.820 -0.014 0.000 2.387 16 A HA 0.679 4.999 4.320 0.000 0.000 0.251 16 A C 0.637 178.199 177.584 -0.036 0.000 1.113 16 A CA 0.951 52.975 52.037 -0.022 0.000 0.794 16 A CB -0.030 18.960 19.000 -0.017 0.000 1.069 16 A HN 1.966 nan 8.150 nan 0.000 0.506 17 L N -1.444 119.750 121.223 -0.048 0.000 2.301 17 L HA 0.917 5.257 4.340 0.000 0.000 0.264 17 L C -0.734 176.081 176.870 -0.092 0.000 1.016 17 L CA -1.109 53.685 54.840 -0.076 0.000 0.821 17 L CB 1.925 43.938 42.059 -0.077 0.000 1.346 17 L HN 0.552 nan 8.230 nan 0.000 0.429 18 V N -0.270 119.559 119.914 -0.142 0.000 2.864 18 V HA 0.622 4.743 4.120 0.000 0.000 0.314 18 V C -0.589 175.380 176.094 -0.210 0.000 1.073 18 V CA -0.794 61.409 62.300 -0.162 0.000 0.956 18 V CB 1.527 33.236 31.823 -0.189 0.000 1.023 18 V HN 0.869 nan 8.190 nan 0.000 0.435 19 K N 2.671 122.966 120.400 -0.175 0.000 2.604 19 K HA 0.649 4.969 4.320 0.000 0.000 0.247 19 K C -1.409 175.097 176.600 -0.158 0.000 0.956 19 K CA -0.506 55.677 56.287 -0.174 0.000 0.896 19 K CB 1.208 33.647 32.500 -0.101 0.000 1.131 19 K HN 0.785 nan 8.250 nan 0.000 0.440 20 I N 2.371 122.801 120.570 -0.232 0.000 2.498 20 I HA 0.318 4.489 4.170 0.000 0.000 0.301 20 I C 0.220 176.332 176.117 -0.009 0.000 0.984 20 I CA -0.756 60.460 61.300 -0.140 0.000 1.204 20 I CB 1.904 39.766 38.000 -0.230 0.000 1.362 20 I HN 0.567 nan 8.210 nan 0.000 0.471 21 S N 3.322 119.087 115.700 0.109 0.000 2.566 21 S HA 0.636 5.107 4.470 0.000 0.000 0.298 21 S C -0.908 173.886 174.600 0.323 0.000 1.083 21 S CA -0.767 57.554 58.200 0.202 0.000 0.978 21 S CB 1.964 65.226 63.200 0.103 0.000 1.073 21 S HN 0.787 nan 8.310 nan 0.000 0.491 22 c N 2.675 121.488 118.600 0.356 0.000 2.789 22 c HA 0.572 5.143 4.570 0.000 0.000 0.324 22 c C -0.457 173.724 174.090 0.151 0.000 1.042 22 c CA -0.544 55.950 56.329 0.276 0.000 1.396 22 c CB -0.494 42.179 42.510 0.272 0.000 1.870 22 c HN 1.063 nan 8.230 nan 0.000 0.470 23 K N 4.260 124.707 120.400 0.079 0.000 2.285 23 K HA 0.656 4.976 4.320 0.000 0.000 0.286 23 K C 0.140 176.759 176.600 0.030 0.000 1.072 23 K CA 0.025 56.308 56.287 -0.007 0.000 0.913 23 K CB 0.846 33.333 32.500 -0.021 0.000 1.067 23 K HN 0.827 nan 8.250 nan 0.000 0.479 24 A N 3.013 125.851 122.820 0.029 0.000 2.303 24 A HA 0.602 4.922 4.320 0.000 0.000 0.317 24 A C -0.711 176.944 177.584 0.119 0.000 1.149 24 A CA -0.474 51.676 52.037 0.190 0.000 0.822 24 A CB 0.915 20.221 19.000 0.510 0.000 1.131 24 A HN 0.826 nan 8.150 nan 0.000 0.493 25 S N -0.336 115.471 115.700 0.179 0.000 2.596 25 S HA 0.746 5.216 4.470 0.000 0.000 0.270 25 S C 0.413 175.111 174.600 0.164 0.000 1.155 25 S CA 0.185 58.452 58.200 0.111 0.000 0.827 25 S CB 1.097 64.323 63.200 0.043 0.000 1.130 25 S HN 2.609 nan 8.310 nan 0.000 0.467 26 G N -0.096 108.770 108.800 0.110 0.000 2.234 26 G HA2 -0.127 3.833 3.960 0.000 0.000 0.235 26 G HA3 -0.127 3.833 3.960 0.000 0.000 0.235 26 G C -0.237 174.755 174.900 0.154 0.000 0.997 26 G CA 0.840 45.991 45.100 0.086 0.000 0.623 26 G HN 2.101 nan 8.290 nan 0.000 0.514 27 Y N 0.031 120.290 120.300 -0.069 0.000 2.677 27 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 27 Y C 0.098 176.023 175.900 0.042 0.000 1.154 27 Y CA -1.320 56.759 58.100 -0.035 0.000 1.070 27 Y CB 0.421 38.806 38.460 -0.124 0.000 1.294 27 Y HN 0.647 nan 8.280 nan 0.000 0.475 28 T N -0.366 114.093 114.554 -0.158 0.000 2.779 28 T HA 0.155 4.505 4.350 0.000 0.000 0.296 28 T C 0.535 174.960 174.700 -0.458 0.000 0.938 28 T CA -0.362 61.605 62.100 -0.221 0.000 1.119 28 T CB -0.093 68.744 68.868 -0.051 0.000 0.891 28 T HN 0.747 nan 8.240 nan 0.000 0.526 29 F N 3.443 123.057 119.950 -0.561 0.000 2.250 29 F HA -0.108 4.420 4.527 0.000 0.000 0.301 29 F C 2.247 177.929 175.800 -0.196 0.000 1.077 29 F CA 1.514 59.218 58.000 -0.494 0.000 1.348 29 F CB -0.045 38.789 39.000 -0.275 0.000 1.040 29 F HN 0.747 nan 8.300 nan 0.000 0.509 30 T N -2.896 111.548 114.554 -0.182 0.000 3.107 30 T HA 0.092 4.442 4.350 0.000 0.000 0.249 30 T C 1.200 175.868 174.700 -0.053 0.000 1.096 30 T CA 0.179 62.153 62.100 -0.210 0.000 1.012 30 T CB -0.296 68.470 68.868 -0.170 0.000 0.977 30 T HN 0.134 nan 8.240 nan 0.000 0.527 31 N N 0.483 119.171 118.700 -0.019 0.000 2.395 31 N HA 0.202 4.942 4.740 0.000 0.000 0.175 31 N C -0.345 175.001 175.510 -0.273 0.000 1.029 31 N CA 0.495 53.486 53.050 -0.098 0.000 0.897 31 N CB 0.084 38.499 38.487 -0.120 0.000 0.991 31 N HN 0.538 nan 8.380 nan 0.000 0.441 32 Y N -0.141 120.149 120.300 -0.016 0.000 2.686 32 Y HA 0.359 4.909 4.550 0.000 0.000 0.330 32 Y C 0.361 176.165 175.900 -0.160 0.000 1.082 32 Y CA -1.273 56.755 58.100 -0.120 0.000 1.158 32 Y CB 0.937 39.379 38.460 -0.030 0.000 1.333 32 Y HN -0.213 nan 8.280 nan 0.000 0.519 33 D N 0.256 120.597 120.400 -0.097 0.000 2.423 33 D HA 0.338 4.979 4.640 0.000 0.000 0.255 33 D C -0.870 175.413 176.300 -0.028 0.000 1.174 33 D CA 0.193 54.108 54.000 -0.142 0.000 1.008 33 D CB 1.165 41.748 40.800 -0.361 0.000 1.101 33 D HN 0.143 nan 8.370 nan 0.000 0.516 34 I N 1.930 122.518 120.570 0.030 0.000 2.468 34 I HA 0.187 4.357 4.170 0.000 0.000 0.285 34 I C -0.151 175.973 176.117 0.012 0.000 1.039 34 I CA -0.502 60.793 61.300 -0.007 0.000 1.074 34 I CB 1.107 39.125 38.000 0.030 0.000 1.228 34 I HN 0.089 nan 8.210 nan 0.000 0.436 35 N N 4.932 123.577 118.700 -0.091 0.000 2.472 35 N HA 0.494 5.235 4.740 0.000 0.000 0.289 35 N C -1.463 173.789 175.510 -0.430 0.000 1.156 35 N CA -0.288 52.789 53.050 0.045 0.000 0.940 35 N CB 2.118 40.860 38.487 0.425 0.000 1.200 35 N HN 0.379 nan 8.380 nan 0.000 0.511 36 W N 0.463 121.777 121.300 0.023 0.000 2.839 36 W HA 0.472 5.132 4.660 0.000 0.000 0.334 36 W C -0.520 176.031 176.519 0.052 0.000 1.064 36 W CA -0.727 56.629 57.345 0.018 0.000 1.236 36 W CB 1.151 30.516 29.460 -0.159 0.000 1.405 36 W HN 0.094 nan 8.180 nan 0.000 0.478 37 V N 0.147 120.318 119.914 0.429 0.000 2.823 37 V HA 0.668 4.788 4.120 0.000 0.000 0.312 37 V C -0.801 175.567 176.094 0.457 0.000 1.072 37 V CA -1.670 60.870 62.300 0.399 0.000 0.937 37 V CB 1.891 33.936 31.823 0.370 0.000 1.013 37 V HN 0.538 nan 8.190 nan 0.000 0.430 38 K N 2.843 123.431 120.400 0.313 0.000 2.507 38 K HA 0.437 4.757 4.320 0.000 0.000 0.253 38 K C -0.853 175.777 176.600 0.049 0.000 0.969 38 K CA -0.404 55.944 56.287 0.101 0.000 0.908 38 K CB 1.663 34.231 32.500 0.113 0.000 1.127 38 K HN 0.954 nan 8.250 nan 0.000 0.437 39 Q N 5.636 125.442 119.800 0.011 0.000 2.431 39 Q HA 0.187 4.527 4.340 0.000 0.000 0.249 39 Q C -0.410 175.564 176.000 -0.044 0.000 1.025 39 Q CA -0.846 54.987 55.803 0.050 0.000 0.835 39 Q CB 0.744 29.586 28.738 0.172 0.000 1.207 39 Q HN 0.506 nan 8.270 nan 0.000 0.490 40 R N 2.953 123.432 120.500 -0.034 0.000 2.944 40 R HA 0.088 4.428 4.340 0.000 0.000 0.279 40 R C -2.237 174.047 176.300 -0.025 0.000 1.048 40 R CA -1.610 54.464 56.100 -0.043 0.000 1.196 40 R CB -0.709 29.581 30.300 -0.016 0.000 1.134 40 R HN 0.559 nan 8.270 nan 0.000 0.525 41 P HA -0.058 nan 4.420 nan 0.000 0.247 41 P C 0.018 177.317 177.300 -0.001 0.000 1.141 41 P CA 1.063 64.156 63.100 -0.013 0.000 0.858 41 P CB -0.290 31.408 31.700 -0.004 0.000 0.804 42 G N 2.393 111.194 108.800 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 0.021 174.927 174.900 0.010 0.000 0.965 42 G CA 0.141 45.245 45.100 0.007 0.000 1.134 42 G HN 0.529 nan 8.290 nan 0.000 0.511 43 Q N -1.388 118.422 119.800 0.016 0.000 3.252 43 Q HA 0.649 4.989 4.340 0.000 0.000 0.324 43 Q C 0.961 176.982 176.000 0.035 0.000 0.963 43 Q CA -0.609 55.208 55.803 0.023 0.000 0.820 43 Q CB 1.074 29.825 28.738 0.022 0.000 1.497 43 Q HN 0.563 nan 8.270 nan 0.000 0.484 44 G N 0.438 109.266 108.800 0.046 0.000 2.491 44 G HA2 0.382 4.342 3.960 0.000 0.000 0.242 44 G HA3 0.382 4.342 3.960 0.000 0.000 0.242 44 G C -0.906 174.049 174.900 0.093 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 0.626 121.925 121.223 0.127 0.000 2.334 45 L HA 0.471 4.811 4.340 0.000 0.000 0.277 45 L C 0.399 177.405 176.870 0.228 0.000 1.075 45 L CA -0.285 54.663 54.840 0.180 0.000 0.804 45 L CB 1.710 43.898 42.059 0.215 0.000 1.174 45 L HN 0.561 nan 8.230 nan 0.000 0.438 46 E N 1.350 121.692 120.200 0.237 0.000 2.155 46 E HA 0.193 4.543 4.350 0.000 0.000 0.264 46 E C -1.344 175.485 176.600 0.381 0.000 0.886 46 E CA -0.744 55.824 56.400 0.280 0.000 0.752 46 E CB 0.923 30.702 29.700 0.133 0.000 1.133 46 E HN 0.494 nan 8.360 nan 0.000 0.414 47 W N 5.344 126.857 121.300 0.355 0.000 2.148 47 W HA 0.093 4.754 4.660 0.000 0.000 0.347 47 W C -0.107 176.683 176.519 0.453 0.000 1.288 47 W CA 0.395 57.964 57.345 0.372 0.000 1.252 47 W CB 0.443 30.109 29.460 0.343 0.000 1.156 47 W HN 0.642 nan 8.180 nan 0.000 0.580 48 I N 2.569 122.761 120.570 -0.629 0.000 4.033 48 I HA 0.419 4.589 4.170 0.000 0.000 0.296 48 I C 1.023 176.481 176.117 -1.099 0.000 1.210 48 I CA 0.506 61.484 61.300 -0.537 0.000 1.341 48 I CB 0.336 38.263 38.000 -0.121 0.000 1.369 48 I HN 0.594 nan 8.210 nan 0.000 0.453 49 G N 0.257 108.092 108.800 -1.608 0.000 2.350 49 G HA2 0.228 4.188 3.960 0.000 0.000 0.305 49 G HA3 0.228 4.188 3.960 0.000 0.000 0.305 49 G C -2.294 172.557 174.900 -0.082 0.000 1.479 49 G CA -0.669 43.778 45.100 -1.090 0.000 0.949 49 G HN 0.118 nan 8.290 nan 0.000 0.651 50 W N -0.023 121.440 121.300 0.272 0.000 2.703 50 W HA 0.911 5.571 4.660 0.000 0.000 0.359 50 W C -0.757 175.867 176.519 0.174 0.000 1.168 50 W CA -2.653 54.851 57.345 0.266 0.000 1.177 50 W CB 0.949 30.591 29.460 0.304 0.000 1.434 50 W HN 0.768 nan 8.180 nan 0.000 0.618 51 I N 2.131 123.022 120.570 0.534 0.000 2.644 51 I HA 0.286 4.457 4.170 0.000 0.000 0.291 51 I C -1.871 174.384 176.117 0.230 0.000 1.180 51 I CA -1.148 60.376 61.300 0.372 0.000 1.040 51 I CB 1.622 39.793 38.000 0.286 0.000 1.255 51 I HN 0.529 nan 8.210 nan 0.000 0.422 52 Y N 10.031 130.336 120.300 0.008 0.000 2.404 52 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 52 Y C -2.053 173.785 175.900 -0.102 0.000 0.995 52 Y CA -2.398 55.628 58.100 -0.123 0.000 1.201 52 Y CB 1.050 39.428 38.460 -0.136 0.000 1.151 52 Y HN 0.450 nan 8.280 nan 0.000 0.517 53 P HA -0.117 nan 4.420 nan 0.000 0.221 53 P C 1.410 178.402 177.300 -0.514 0.000 1.145 53 P CA 1.909 64.792 63.100 -0.362 0.000 0.795 53 P CB 0.265 31.588 31.700 -0.629 0.000 0.775 54 G N -0.585 107.482 108.800 -1.223 0.000 2.402 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 54 G HA3 -0.161 3.799 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 1.614 46.063 45.100 -1.085 0.000 0.777 54 G HN 0.402 nan 8.290 nan 0.000 0.539 55 D N -2.663 117.553 120.400 -0.306 0.000 2.087 55 D HA 0.215 4.856 4.640 0.000 0.000 0.064 55 D C 1.232 177.567 176.300 0.057 0.000 1.430 55 D CA -0.029 53.940 54.000 -0.052 0.000 1.105 55 D CB -0.565 40.238 40.800 0.005 0.000 2.833 55 D HN 0.326 nan 8.370 nan 0.000 0.195 56 G N -0.504 108.379 108.800 0.138 0.000 2.508 56 G HA2 0.535 4.495 3.960 0.000 0.000 0.278 56 G HA3 0.535 4.495 3.960 0.000 0.000 0.278 56 G C -0.264 174.778 174.900 0.236 0.000 1.389 56 G CA 0.263 45.461 45.100 0.162 0.000 1.050 56 G HN 1.035 nan 8.290 nan 0.000 0.522 57 S N -2.784 113.073 115.700 0.262 0.000 2.565 57 S HA 0.591 5.061 4.470 0.000 0.000 0.274 57 S C -0.992 173.788 174.600 0.301 0.000 1.144 57 S CA -0.769 57.661 58.200 0.383 0.000 0.849 57 S CB 1.582 64.947 63.200 0.276 0.000 1.103 57 S HN 0.691 nan 8.310 nan 0.000 0.455 58 T N 2.657 117.363 114.554 0.253 0.000 2.855 58 T HA 0.678 5.028 4.350 0.000 0.000 0.281 58 T C -0.520 174.044 174.700 -0.227 0.000 1.007 58 T CA -0.571 61.479 62.100 -0.084 0.000 1.009 58 T CB 1.038 69.699 68.868 -0.344 0.000 0.983 58 T HN 0.676 nan 8.240 nan 0.000 0.455 59 M N 2.126 121.630 119.600 -0.159 0.000 2.395 59 M HA 0.369 4.849 4.480 0.000 0.000 0.307 59 M C -0.813 175.417 176.300 -0.118 0.000 1.091 59 M CA -0.939 54.216 55.300 -0.242 0.000 0.919 59 M CB 2.444 34.921 32.600 -0.204 0.000 1.662 59 M HN 0.695 nan 8.290 nan 0.000 0.440 60 Y N 3.426 123.468 120.300 -0.430 0.000 2.805 60 Y HA -0.163 4.387 4.550 0.000 0.000 0.331 60 Y C 1.342 177.262 175.900 0.033 0.000 1.241 60 Y CA 0.342 58.391 58.100 -0.084 0.000 1.546 60 Y CB 0.412 38.770 38.460 -0.170 0.000 1.248 60 Y HN 0.829 nan 8.280 nan 0.000 0.559 61 N N 3.856 122.904 118.700 0.580 0.000 2.007 61 N HA -0.323 4.418 4.740 0.000 0.000 0.197 61 N C 1.784 177.573 175.510 0.466 0.000 1.050 61 N CA 2.096 55.434 53.050 0.479 0.000 0.856 61 N CB -0.332 38.363 38.487 0.346 0.000 1.050 61 N HN 0.955 nan 8.380 nan 0.000 0.423 62 E N 0.740 121.230 120.200 0.483 0.000 2.119 62 E HA -0.229 4.122 4.350 0.000 0.000 0.221 62 E C 0.331 176.970 176.600 0.065 0.000 1.062 62 E CA 1.631 58.116 56.400 0.143 0.000 0.894 62 E CB -0.206 29.407 29.700 -0.144 0.000 0.785 62 E HN 0.294 nan 8.360 nan 0.000 0.472 63 K N 0.838 121.206 120.400 -0.054 0.000 3.006 63 K HA 0.056 4.376 4.320 0.000 0.000 0.265 63 K C -0.590 176.052 176.600 0.070 0.000 1.279 63 K CA -0.497 55.779 56.287 -0.018 0.000 1.229 63 K CB -0.582 31.855 32.500 -0.104 0.000 1.555 63 K HN 0.118 nan 8.250 nan 0.000 0.300 64 F N 2.849 122.803 119.950 0.006 0.000 2.571 64 F HA -0.095 4.432 4.527 0.000 0.000 0.384 64 F C 1.040 176.840 175.800 0.001 0.000 1.058 64 F CA 0.916 58.926 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 3.186 123.460 120.400 -0.210 0.000 1.898 65 K HA -0.280 4.041 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 1.296 nan 8.250 nan 0.000 0.824 66 G N 1.503 110.294 108.800 -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 -0.172 174.697 174.900 -0.052 0.000 0.993 66 G CA 2.309 47.395 45.100 -0.023 0.000 0.701 66 G HN 0.802 nan 8.290 nan 0.000 0.524 67 K N -2.736 117.633 120.400 -0.051 0.000 2.712 67 K HA 0.652 4.972 4.320 0.000 0.000 0.274 67 K C -1.099 175.480 176.600 -0.034 0.000 1.025 67 K CA -0.447 55.823 56.287 -0.027 0.000 0.904 67 K CB 0.605 33.144 32.500 0.064 0.000 1.392 67 K HN 1.454 nan 8.250 nan 0.000 0.392 68 A N 1.865 124.676 122.820 -0.014 0.000 2.357 68 A HA 0.565 4.885 4.320 0.000 0.000 0.295 68 A C -0.727 176.830 177.584 -0.046 0.000 1.121 68 A CA -0.728 51.282 52.037 -0.045 0.000 0.742 68 A CB 1.319 20.295 19.000 -0.040 0.000 1.181 68 A HN 0.594 nan 8.150 nan 0.000 0.454 69 T N 2.676 117.164 114.554 -0.110 0.000 2.761 69 T HA 0.528 4.879 4.350 0.000 0.000 0.296 69 T C -0.169 174.536 174.700 0.009 0.000 0.934 69 T CA -0.017 62.008 62.100 -0.125 0.000 1.091 69 T CB 0.306 69.094 68.868 -0.135 0.000 0.896 69 T HN 0.382 nan 8.240 nan 0.000 0.515 70 L N 2.095 123.346 121.223 0.047 0.000 2.256 70 L HA 0.900 5.241 4.340 0.000 0.000 0.261 70 L C 0.226 177.184 176.870 0.145 0.000 1.022 70 L CA -0.383 54.504 54.840 0.079 0.000 0.828 70 L CB 2.547 44.634 42.059 0.047 0.000 1.374 70 L HN 0.811 nan 8.230 nan 0.000 0.436 71 T N 0.056 114.693 114.554 0.139 0.000 2.893 71 T HA 0.779 5.129 4.350 0.000 0.000 0.337 71 T C -2.118 172.665 174.700 0.138 0.000 1.587 71 T CA -0.151 62.069 62.100 0.199 0.000 1.066 71 T CB 1.187 70.253 68.868 0.329 0.000 1.414 71 T HN 0.825 nan 8.240 nan 0.000 0.488 72 A N 2.611 125.499 122.820 0.114 0.000 2.319 72 A HA 0.613 4.933 4.320 0.000 0.000 0.310 72 A C 0.535 178.146 177.584 0.045 0.000 1.152 72 A CA -0.518 51.550 52.037 0.052 0.000 0.783 72 A CB 0.853 19.854 19.000 0.001 0.000 1.184 72 A HN 0.860 nan 8.150 nan 0.000 0.474 73 D N 1.431 121.877 120.400 0.077 0.000 2.149 73 D HA -0.172 4.468 4.640 0.000 0.000 0.198 73 D C 1.704 178.000 176.300 -0.006 0.000 0.990 73 D CA 1.708 55.766 54.000 0.096 0.000 0.839 73 D CB 0.152 40.982 40.800 0.050 0.000 0.948 73 D HN 0.724 nan 8.370 nan 0.000 0.460 74 K N 0.570 120.951 120.400 -0.031 0.000 1.991 74 K HA -0.138 4.183 4.320 0.000 0.000 0.212 74 K C 1.915 178.461 176.600 -0.091 0.000 1.049 74 K CA 1.803 58.059 56.287 -0.050 0.000 0.932 74 K CB -0.082 32.396 32.500 -0.037 0.000 0.717 74 K HN 0.211 nan 8.250 nan 0.000 0.441 75 S N -0.144 115.486 115.700 -0.116 0.000 2.555 75 S HA -0.020 4.450 4.470 0.000 0.000 0.230 75 S C 0.875 175.324 174.600 -0.252 0.000 0.978 75 S CA 0.744 58.857 58.200 -0.144 0.000 0.934 75 S CB -0.004 63.127 63.200 -0.115 0.000 0.766 75 S HN 0.384 nan 8.310 nan 0.000 0.533 76 S N 0.566 116.035 115.700 -0.385 0.000 3.521 76 S HA -0.177 4.293 4.470 0.000 0.000 0.328 76 S C 0.311 174.265 174.600 -1.078 0.000 1.165 76 S CA 0.635 58.402 58.200 -0.721 0.000 0.941 76 S CB -1.957 61.028 63.200 -0.359 0.000 0.951 76 S HN 1.300 nan 8.310 nan 0.000 0.539 77 S N -0.605 114.582 115.700 -0.856 0.000 2.745 77 S HA 0.853 5.324 4.470 0.000 0.000 0.306 77 S C -0.358 174.092 174.600 -0.250 0.000 1.137 77 S CA 0.106 57.996 58.200 -0.516 0.000 0.900 77 S CB 2.323 65.419 63.200 -0.173 0.000 1.176 77 S HN 0.832 nan 8.310 nan 0.000 0.520 78 T N -0.164 114.473 114.554 0.138 0.000 3.109 78 T HA 0.655 5.005 4.350 0.000 0.000 0.311 78 T C -0.219 174.689 174.700 0.347 0.000 1.011 78 T CA -0.116 62.195 62.100 0.353 0.000 1.026 78 T CB 0.587 69.823 68.868 0.614 0.000 1.047 78 T HN 1.244 nan 8.240 nan 0.000 0.448 79 A N 3.584 126.528 122.820 0.207 0.000 2.310 79 A HA 0.722 5.043 4.320 0.000 0.000 0.260 79 A C -0.947 176.683 177.584 0.078 0.000 1.112 79 A CA -0.370 51.739 52.037 0.121 0.000 0.804 79 A CB 0.369 19.400 19.000 0.052 0.000 1.081 79 A HN 1.158 nan 8.150 nan 0.000 0.499 80 Y N -0.021 120.113 120.300 -0.277 0.000 2.252 80 Y HA 0.408 4.958 4.550 0.000 0.000 0.318 80 Y C -1.202 174.430 175.900 -0.447 0.000 1.220 80 Y CA -1.471 56.303 58.100 -0.542 0.000 1.207 80 Y CB 0.299 38.005 38.460 -1.256 0.000 1.244 80 Y HN 0.689 nan 8.280 nan 0.000 0.404 81 M N 5.142 124.672 119.600 -0.117 0.000 2.478 81 M HA 0.484 4.965 4.480 0.000 0.000 0.327 81 M C -0.603 175.478 176.300 -0.365 0.000 1.187 81 M CA -0.951 54.189 55.300 -0.266 0.000 1.022 81 M CB 1.580 34.100 32.600 -0.132 0.000 1.629 81 M HN 0.410 nan 8.290 nan 0.000 0.461 82 Q N 2.616 122.186 119.800 -0.383 0.000 2.394 82 Q HA 0.262 4.603 4.340 0.000 0.000 0.259 82 Q C 0.062 175.960 176.000 -0.170 0.000 1.021 82 Q CA -0.417 55.198 55.803 -0.314 0.000 0.805 82 Q CB 1.912 30.421 28.738 -0.382 0.000 1.226 82 Q HN 0.646 nan 8.270 nan 0.000 0.476 83 L N 2.333 123.488 121.223 -0.113 0.000 1.899 83 L HA -0.039 4.301 4.340 0.000 0.000 0.220 83 L C 0.594 177.431 176.870 -0.054 0.000 1.091 83 L CA 1.741 56.538 54.840 -0.071 0.000 0.781 83 L CB -0.416 41.615 42.059 -0.047 0.000 0.886 83 L HN 0.439 nan 8.230 nan 0.000 0.430 84 S N 0.474 116.153 115.700 -0.035 0.000 3.940 84 S HA 0.231 4.701 4.470 0.000 0.000 0.210 84 S C 0.220 174.809 174.600 -0.019 0.000 1.419 84 S CA -0.403 57.784 58.200 -0.021 0.000 0.912 84 S CB -0.286 62.910 63.200 -0.006 0.000 1.489 84 S HN 0.366 nan 8.310 nan 0.000 0.469 85 S N 2.543 118.226 115.700 -0.028 0.000 2.568 85 S HA 0.366 4.836 4.470 0.000 0.000 0.282 85 S C 0.083 174.683 174.600 -0.001 0.000 1.338 85 S CA -0.179 58.011 58.200 -0.017 0.000 1.045 85 S CB 0.327 63.511 63.200 -0.025 0.000 0.873 85 S HN 0.514 nan 8.310 nan 0.000 0.516 86 L N 0.994 122.223 121.223 0.010 0.000 2.350 86 L HA 0.353 4.693 4.340 0.000 0.000 0.260 86 L C 1.677 178.562 176.870 0.024 0.000 1.015 86 L CA -0.615 54.234 54.840 0.015 0.000 0.821 86 L CB 1.728 43.794 42.059 0.013 0.000 1.370 86 L HN 0.704 nan 8.230 nan 0.000 0.416 87 T N -0.589 113.981 114.554 0.026 0.000 2.714 87 T HA -0.205 4.145 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 2.580 64.702 62.100 0.037 0.000 1.148 87 T CB 0.008 68.895 68.868 0.031 0.000 0.856 87 T HN 0.785 nan 8.240 nan 0.000 0.462 88 S N -0.033 115.685 115.700 0.029 0.000 2.458 88 S HA 0.138 4.608 4.470 0.000 0.000 0.223 88 S C 1.708 176.322 174.600 0.024 0.000 1.019 88 S CA 0.105 58.320 58.200 0.026 0.000 0.937 88 S CB -0.145 63.067 63.200 0.020 0.000 0.788 88 S HN 0.521 nan 8.310 nan 0.000 0.511 89 E N 3.063 123.280 120.200 0.029 0.000 2.515 89 E HA -0.015 4.335 4.350 0.000 0.000 0.201 89 E C -0.088 176.545 176.600 0.055 0.000 1.071 89 E CA 0.004 56.427 56.400 0.039 0.000 0.880 89 E CB -0.522 29.202 29.700 0.040 0.000 0.828 89 E HN 0.772 nan 8.360 nan 0.000 0.540 90 N N 1.446 120.170 118.700 0.041 0.000 2.454 90 N HA -0.083 4.657 4.740 0.000 0.000 0.260 90 N C -0.052 175.452 175.510 -0.010 0.000 1.218 90 N CA 0.120 53.195 53.050 0.042 0.000 0.904 90 N CB 0.832 39.346 38.487 0.045 0.000 1.065 90 N HN -0.185 nan 8.380 nan 0.000 0.462 91 S N 1.208 116.893 115.700 -0.026 0.000 2.566 91 S HA -0.020 4.450 4.470 0.000 0.000 0.280 91 S C 0.961 175.463 174.600 -0.163 0.000 1.343 91 S CA -0.012 58.048 58.200 -0.233 0.000 1.036 91 S CB 0.570 63.601 63.200 -0.281 0.000 0.866 91 S HN 0.706 nan 8.310 nan 0.000 0.526 92 S N 1.803 117.378 115.700 -0.208 0.000 2.502 92 S HA 0.373 4.843 4.470 0.000 0.000 0.215 92 S C 0.032 174.519 174.600 -0.189 0.000 1.009 92 S CA 0.235 58.350 58.200 -0.142 0.000 0.908 92 S CB -0.505 62.641 63.200 -0.091 0.000 0.801 92 S HN 1.460 nan 8.310 nan 0.000 0.505 93 V N 1.087 120.807 119.914 -0.323 0.000 2.644 93 V HA 0.194 4.314 4.120 0.000 0.000 0.244 93 V C -2.457 173.315 176.094 -0.538 0.000 1.847 93 V CA -0.850 61.208 62.300 -0.404 0.000 0.791 93 V CB 0.225 31.783 31.823 -0.442 0.000 1.323 93 V HN 0.306 nan 8.190 nan 0.000 0.499 94 Y N 6.352 126.505 120.300 -0.244 0.000 2.326 94 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 94 Y C -0.005 175.857 175.900 -0.063 0.000 1.023 94 Y CA -0.231 57.843 58.100 -0.043 0.000 1.143 94 Y CB 1.456 39.959 38.460 0.072 0.000 1.183 94 Y HN 0.576 nan 8.280 nan 0.000 0.485 95 F N 2.424 122.667 119.950 0.489 0.000 2.469 95 F HA 0.489 5.016 4.527 0.000 0.000 0.332 95 F C 0.090 176.029 175.800 0.233 0.000 1.103 95 F CA -1.422 56.807 58.000 0.382 0.000 0.979 95 F CB 1.008 40.274 39.000 0.444 0.000 1.137 95 F HN 0.514 nan 8.300 nan 0.000 0.463 96 c N 1.633 120.314 118.600 0.135 0.000 2.370 96 c HA 0.988 5.558 4.570 0.000 0.000 0.354 96 c C -0.191 173.708 174.090 -0.318 0.000 1.218 96 c CA -0.641 55.353 56.329 -0.559 0.000 2.154 96 c CB 0.097 42.058 42.510 -0.915 0.000 2.391 96 c HN 1.085 nan 8.230 nan 0.000 0.540 97 A N 3.376 125.919 122.820 -0.462 0.000 2.547 97 A HA 0.836 5.156 4.320 0.000 0.000 0.297 97 A C -0.861 176.578 177.584 -0.241 0.000 1.056 97 A CA -0.546 51.214 52.037 -0.463 0.000 0.688 97 A CB 1.282 19.642 19.000 -1.066 0.000 1.282 97 A HN 1.055 nan 8.150 nan 0.000 0.400 98 R N 2.633 123.017 120.500 -0.194 0.000 2.494 98 R HA 0.643 4.983 4.340 0.000 0.000 0.305 98 R C -0.980 175.208 176.300 -0.186 0.000 0.959 98 R CA -0.620 55.377 56.100 -0.171 0.000 0.864 98 R CB 0.872 30.979 30.300 -0.321 0.000 1.159 98 R HN 0.773 nan 8.270 nan 0.000 0.446 99 L N 1.866 122.944 121.223 -0.241 0.000 2.476 99 L HA 0.097 4.437 4.340 0.000 0.000 0.255 99 L C 0.839 177.439 176.870 -0.451 0.000 1.218 99 L CA 0.046 54.620 54.840 -0.444 0.000 0.819 99 L CB 0.323 42.097 42.059 -0.476 0.000 1.119 99 L HN 0.634 nan 8.230 nan 0.000 0.485 100 D N 0.607 120.574 120.400 -0.722 0.000 2.881 100 D HA 0.313 4.953 4.640 0.000 0.000 0.240 100 D C 0.176 176.328 176.300 -0.246 0.000 1.249 100 D CA 0.472 54.178 54.000 -0.489 0.000 0.839 100 D CB -0.253 40.106 40.800 -0.735 0.000 1.042 100 D HN 0.695 nan 8.370 nan 0.000 0.475 101 G N 1.904 110.635 108.800 -0.116 0.000 3.190 101 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 101 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 101 G C -0.231 174.493 174.900 -0.294 0.000 1.033 101 G CA -0.537 44.476 45.100 -0.145 0.000 0.797 101 G HN 0.605 nan 8.290 nan 0.000 0.567 102 N N -0.452 118.066 118.700 -0.303 0.000 2.531 102 N HA -0.150 4.590 4.740 0.000 0.000 0.279 102 N C -0.343 174.944 175.510 -0.370 0.000 1.267 102 N CA 1.225 54.021 53.050 -0.423 0.000 0.663 102 N CB -1.444 36.812 38.487 -0.385 0.000 0.886 102 N HN 0.957 nan 8.380 nan 0.000 0.544 103 Y N 1.399 121.569 120.300 -0.216 0.000 2.301 103 Y HA 0.523 5.073 4.550 0.000 0.000 0.325 103 Y C 1.663 177.461 175.900 -0.171 0.000 1.203 103 Y CA 0.490 58.460 58.100 -0.217 0.000 1.255 103 Y CB 1.170 39.524 38.460 -0.177 0.000 1.232 103 Y HN 0.690 nan 8.280 nan 0.000 0.501 104 G N 0.724 109.507 108.800 -0.028 0.000 3.188 104 G HA2 0.156 4.117 3.960 0.000 0.000 0.683 104 G HA3 0.156 4.117 3.960 0.000 0.000 0.683 104 G C 0.415 175.244 174.900 -0.118 0.000 1.164 104 G CA 0.048 45.114 45.100 -0.058 0.000 1.059 104 G HN 1.460 nan 8.290 nan 0.000 0.570 105 G N 1.655 110.360 108.800 -0.158 0.000 4.417 105 G HA2 0.443 4.403 3.960 0.000 0.000 0.221 105 G HA3 0.443 4.403 3.960 0.000 0.000 0.221 105 G C 0.166 174.925 174.900 -0.235 0.000 1.003 105 G CA 0.474 45.467 45.100 -0.179 0.000 0.832 105 G HN 1.669 nan 8.290 nan 0.000 0.356 106 W N 0.350 121.435 121.300 -0.358 0.000 2.819 106 W HA 0.755 5.415 4.660 0.000 0.000 0.337 106 W C -1.639 174.652 176.519 -0.380 0.000 1.077 106 W CA -2.571 54.571 57.345 -0.339 0.000 1.226 106 W CB 0.363 29.757 29.460 -0.110 0.000 1.419 106 W HN -0.115 nan 8.180 nan 0.000 0.502 107 F N 2.671 122.678 119.950 0.096 0.000 2.445 107 F HA 0.416 4.943 4.527 0.000 0.000 0.359 107 F C 1.203 176.988 175.800 -0.024 0.000 1.101 107 F CA -0.084 57.806 58.000 -0.185 0.000 1.177 107 F CB 1.196 39.921 39.000 -0.458 0.000 1.110 107 F HN 0.594 nan 8.300 nan 0.000 0.522 108 A N 3.129 125.811 122.820 -0.231 0.000 2.115 108 A HA 0.233 4.553 4.320 0.000 0.000 0.211 108 A C -0.436 176.804 177.584 -0.573 0.000 1.169 108 A CA 0.426 52.263 52.037 -0.333 0.000 0.787 108 A CB -0.078 18.463 19.000 -0.765 0.000 0.858 108 A HN 0.654 nan 8.150 nan 0.000 0.474 109 Y N -1.956 118.292 120.300 -0.088 0.000 2.373 109 Y HA 0.509 5.060 4.550 0.000 0.000 0.336 109 Y C -1.067 174.743 175.900 -0.150 0.000 0.979 109 Y CA -1.108 56.954 58.100 -0.064 0.000 1.080 109 Y CB 1.067 39.402 38.460 -0.209 0.000 1.190 109 Y HN 0.265 nan 8.280 nan 0.000 0.446 110 W N 1.275 122.610 121.300 0.059 0.000 2.689 110 W HA 0.707 5.367 4.660 0.000 0.000 0.340 110 W C 0.494 177.046 176.519 0.056 0.000 1.060 110 W CA -1.043 56.297 57.345 -0.008 0.000 1.218 110 W CB 1.634 30.998 29.460 -0.159 0.000 1.410 110 W HN 0.721 nan 8.180 nan 0.000 0.528 111 G N 1.428 110.428 108.800 0.333 0.000 2.634 111 G HA2 0.131 4.091 3.960 0.000 0.000 0.255 111 G HA3 0.131 4.091 3.960 0.000 0.000 0.255 111 G C 0.766 175.930 174.900 0.440 0.000 1.205 111 G CA -0.349 44.944 45.100 0.321 0.000 0.884 111 G HN 0.565 nan 8.290 nan 0.000 0.549 112 Q N 0.011 120.007 119.800 0.327 0.000 2.297 112 Q HA 0.209 4.549 4.340 0.000 0.000 0.204 112 Q C 0.816 177.059 176.000 0.405 0.000 0.962 112 Q CA 1.235 57.226 55.803 0.312 0.000 0.879 112 Q CB -0.238 28.608 28.738 0.180 0.000 0.947 112 Q HN 1.839 nan 8.270 nan 0.000 0.462 113 G N -0.062 108.922 108.800 0.307 0.000 2.674 113 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 113 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 113 G C -1.011 173.837 174.900 -0.086 0.000 1.195 113 G CA -0.291 44.718 45.100 -0.152 0.000 0.776 113 G HN 0.138 nan 8.290 nan 0.000 0.654 114 T N 1.459 115.941 114.554 -0.121 0.000 2.892 114 T HA 0.587 4.937 4.350 0.000 0.000 0.311 114 T C 0.393 175.074 174.700 -0.032 0.000 1.033 114 T CA 0.227 62.321 62.100 -0.010 0.000 0.991 114 T CB 1.387 70.306 68.868 0.087 0.000 0.981 114 T HN 1.098 nan 8.240 nan 0.000 0.457 115 S N 2.871 118.537 115.700 -0.056 0.000 2.531 115 S HA 0.477 4.947 4.470 0.000 0.000 0.279 115 S C -0.183 174.409 174.600 -0.013 0.000 1.305 115 S CA -0.391 57.772 58.200 -0.062 0.000 1.058 115 S CB 0.167 63.322 63.200 -0.075 0.000 0.899 115 S HN 0.494 nan 8.310 nan 0.000 0.493 116 V N 5.565 125.483 119.914 0.008 0.000 2.447 116 V HA 0.365 4.485 4.120 0.000 0.000 0.292 116 V C -0.240 175.870 176.094 0.027 0.000 1.021 116 V CA -0.731 61.594 62.300 0.042 0.000 0.850 116 V CB 1.887 33.793 31.823 0.138 0.000 1.005 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 T N 3.970 118.534 114.554 0.016 0.000 2.767 117 T HA 0.426 4.776 4.350 0.000 0.000 0.284 117 T C -0.256 174.483 174.700 0.064 0.000 0.973 117 T CA -0.318 61.800 62.100 0.030 0.000 0.996 117 T CB 1.840 70.701 68.868 -0.011 0.000 0.927 117 T HN 0.424 nan 8.240 nan 0.000 0.456 118 V N 3.800 123.763 119.914 0.082 0.000 2.225 118 V HA 0.617 4.737 4.120 0.000 0.000 0.264 118 V C -0.328 175.837 176.094 0.119 0.000 1.067 118 V CA -0.053 62.298 62.300 0.085 0.000 0.903 118 V CB 0.244 32.098 31.823 0.051 0.000 1.136 118 V HN 0.890 nan 8.190 nan 0.000 0.456 119 S N 2.884 118.700 115.700 0.193 0.000 2.599 119 S HA 0.546 5.016 4.470 0.000 0.000 0.287 119 S C 0.916 175.592 174.600 0.127 0.000 1.105 119 S CA 0.110 58.433 58.200 0.204 0.000 0.899 119 S CB 2.313 65.779 63.200 0.443 0.000 1.100 119 S HN 0.889 nan 8.310 nan 0.000 0.482 120 S N 1.744 117.445 115.700 0.002 0.000 2.605 120 S HA 0.441 4.911 4.470 0.000 0.000 0.217 120 S C 0.682 175.195 174.600 -0.146 0.000 0.958 120 S CA -0.041 58.133 58.200 -0.043 0.000 0.919 120 S CB -0.233 62.941 63.200 -0.044 0.000 0.780 120 S HN 0.974 nan 8.310 nan 0.000 0.507 121 A N 1.950 124.556 122.820 -0.356 0.000 2.425 121 A HA 0.417 4.737 4.320 0.000 0.000 0.249 121 A C 0.309 177.684 177.584 -0.348 0.000 1.084 121 A CA -0.414 51.244 52.037 -0.632 0.000 0.781 121 A CB 0.169 18.212 19.000 -1.595 0.000 1.019 121 A HN 0.495 nan 8.150 nan 0.000 0.490 122 K N 1.227 121.504 120.400 -0.204 0.000 2.298 122 K HA 0.228 4.548 4.320 0.000 0.000 0.280 122 K C 0.428 177.084 176.600 0.094 0.000 1.032 122 K CA -0.002 56.269 56.287 -0.026 0.000 0.958 122 K CB 0.542 33.027 32.500 -0.025 0.000 0.978 122 K HN 0.736 nan 8.250 nan 0.000 0.472 123 T N 2.535 117.192 114.554 0.171 0.000 2.871 123 T HA 0.044 4.394 4.350 0.000 0.000 0.296 123 T C -0.632 174.187 174.700 0.199 0.000 0.998 123 T CA 0.211 62.457 62.100 0.243 0.000 1.162 123 T CB 0.048 69.030 68.868 0.191 0.000 0.947 123 T HN 0.593 nan 8.240 nan 0.000 0.536 124 T N 8.522 123.228 114.554 0.253 0.000 2.886 124 T HA 0.557 4.907 4.350 0.000 0.000 0.292 124 T C -2.708 172.098 174.700 0.177 0.000 1.012 124 T CA -1.066 61.143 62.100 0.182 0.000 0.982 124 T CB 2.032 70.987 68.868 0.145 0.000 1.018 124 T HN 0.507 nan 8.240 nan 0.000 0.451 125 P HA 0.308 nan 4.420 nan 0.000 0.274 125 P C -2.644 174.628 177.300 -0.045 0.000 1.231 125 P CA -1.548 61.572 63.100 0.034 0.000 0.790 125 P CB -0.052 31.685 31.700 0.061 0.000 0.951 126 P HA 0.162 nan 4.420 nan 0.000 0.279 126 P C -0.649 176.595 177.300 -0.094 0.000 1.282 126 P CA -0.339 62.682 63.100 -0.132 0.000 0.788 126 P CB 0.536 32.033 31.700 -0.338 0.000 1.139 127 S N -0.439 115.168 115.700 -0.155 0.000 2.524 127 S HA 0.267 4.737 4.470 0.000 0.000 0.227 127 S C -0.355 173.914 174.600 -0.552 0.000 1.304 127 S CA -0.574 57.460 58.200 -0.277 0.000 1.185 127 S CB 0.253 63.284 63.200 -0.283 0.000 1.104 127 S HN 0.142 nan 8.310 nan 0.000 0.475 128 V N 4.510 124.256 119.914 -0.280 0.000 2.455 128 V HA 0.279 4.399 4.120 0.000 0.000 0.273 128 V C -0.957 175.129 176.094 -0.014 0.000 1.045 128 V CA -0.153 62.025 62.300 -0.203 0.000 0.976 128 V CB -0.385 31.380 31.823 -0.097 0.000 0.993 128 V HN 0.657 nan 8.190 nan 0.000 0.475 129 Y N 5.733 126.040 120.300 0.012 0.000 2.328 129 Y HA 0.477 5.027 4.550 0.000 0.000 0.333 129 Y C -2.289 173.630 175.900 0.031 0.000 0.958 129 Y CA -4.128 53.985 58.100 0.022 0.000 1.167 129 Y CB 1.200 39.675 38.460 0.025 0.000 1.151 129 Y HN 0.484 nan 8.280 nan 0.000 0.470 130 P HA 0.108 nan 4.420 nan 0.000 0.267 130 P C -0.449 176.938 177.300 0.145 0.000 1.205 130 P CA 0.146 63.338 63.100 0.153 0.000 0.765 130 P CB 0.682 32.467 31.700 0.142 0.000 0.828 131 L N 2.710 124.014 121.223 0.136 0.000 2.265 131 L HA 0.482 4.822 4.340 0.000 0.000 0.288 131 L C 0.671 177.565 176.870 0.040 0.000 1.058 131 L CA -0.688 54.204 54.840 0.087 0.000 0.809 131 L CB 0.877 42.982 42.059 0.077 0.000 1.179 131 L HN 0.349 nan 8.230 nan 0.000 0.429 132 A N 6.175 129.018 122.820 0.039 0.000 2.276 132 A HA 0.656 4.976 4.320 0.000 0.000 0.300 132 A C -2.231 175.348 177.584 -0.008 0.000 1.235 132 A CA -1.338 50.724 52.037 0.041 0.000 0.867 132 A CB -0.089 18.962 19.000 0.085 0.000 1.137 132 A HN 0.441 nan 8.150 nan 0.000 0.527 133 P HA 0.355 nan 4.420 nan 0.000 0.271 133 P C -0.519 176.798 177.300 0.029 0.000 1.216 133 P CA -0.074 62.975 63.100 -0.085 0.000 0.776 133 P CB 0.843 32.400 31.700 -0.239 0.000 0.881 134 V N 2.332 122.257 119.914 0.019 0.000 2.919 134 V HA 0.287 4.408 4.120 0.000 0.000 0.316 134 V C 0.829 176.944 176.094 0.036 0.000 1.077 134 V CA -0.240 62.079 62.300 0.032 0.000 0.977 134 V CB 1.295 33.125 31.823 0.012 0.000 1.039 134 V HN 0.895 nan 8.190 nan 0.000 0.441 135 C N 1.809 121.130 119.300 0.036 0.000 5.885 135 C HA -0.165 4.295 4.460 0.000 0.000 0.328 135 C C 1.162 176.176 174.990 0.039 0.000 2.432 135 C CA 0.773 59.810 59.018 0.030 0.000 2.196 135 C CB -1.626 26.126 27.740 0.020 0.000 3.235 135 C HN 1.370 nan 8.230 nan 0.000 0.261 136 G N -0.958 107.873 108.800 0.051 0.000 2.481 136 G HA2 0.546 4.506 3.960 0.000 0.000 0.315 136 G HA3 0.546 4.506 3.960 0.000 0.000 0.315 136 G C -0.145 174.818 174.900 0.105 0.000 1.231 136 G CA 0.535 45.673 45.100 0.062 0.000 0.968 136 G HN 0.211 nan 8.290 nan 0.000 0.482 137 D N -0.510 119.952 120.400 0.102 0.000 2.133 137 D HA -0.032 4.608 4.640 0.000 0.000 0.195 137 D C 1.685 178.142 176.300 0.261 0.000 0.997 137 D CA 2.182 56.270 54.000 0.147 0.000 0.840 137 D CB 0.199 41.032 40.800 0.055 0.000 0.947 137 D HN 0.620 nan 8.370 nan 0.000 0.452 138 T N -4.795 109.862 114.554 0.171 0.000 2.868 138 T HA 0.548 4.898 4.350 0.000 0.000 0.306 138 T C -0.158 174.596 174.700 0.089 0.000 1.224 138 T CA -1.010 61.194 62.100 0.173 0.000 1.012 138 T CB 1.944 70.914 68.868 0.170 0.000 1.221 138 T HN -0.213 nan 8.240 nan 0.000 0.499 139 T N 1.041 115.632 114.554 0.061 0.000 2.847 139 T HA 0.598 4.948 4.350 0.000 0.000 0.279 139 T C 1.598 176.314 174.700 0.027 0.000 0.984 139 T CA 0.050 62.168 62.100 0.030 0.000 0.988 139 T CB 0.383 69.255 68.868 0.006 0.000 1.040 139 T HN 1.186 nan 8.240 nan 0.000 0.528 140 G N 1.061 109.871 108.800 0.016 0.000 3.107 140 G HA2 -0.335 3.625 3.960 0.000 0.000 0.960 140 G HA3 -0.335 3.625 3.960 0.000 0.000 0.960 140 G C 1.507 176.415 174.900 0.013 0.000 1.029 140 G CA 1.215 46.322 45.100 0.011 0.000 0.787 140 G HN 0.692 nan 8.290 nan 0.000 1.039 141 S N -0.769 114.935 115.700 0.007 0.000 2.329 141 S HA 0.120 4.590 4.470 0.000 0.000 0.215 141 S C 1.450 176.056 174.600 0.010 0.000 1.031 141 S CA 1.645 59.850 58.200 0.007 0.000 0.985 141 S CB -0.530 62.671 63.200 0.001 0.000 0.917 141 S HN 1.574 nan 8.310 nan 0.000 0.441 142 S N 0.091 115.791 115.700 0.000 0.000 2.638 142 S HA 0.777 5.247 4.470 0.000 0.000 0.302 142 S C -0.913 173.676 174.600 -0.018 0.000 1.096 142 S CA -0.865 57.332 58.200 -0.004 0.000 0.953 142 S CB 1.901 65.089 63.200 -0.019 0.000 1.107 142 S HN 0.179 nan 8.310 nan 0.000 0.503 143 V N 1.204 121.102 119.914 -0.028 0.000 2.581 143 V HA 0.589 4.709 4.120 0.000 0.000 0.303 143 V C -0.241 175.756 176.094 -0.161 0.000 1.041 143 V CA -0.604 61.653 62.300 -0.072 0.000 0.907 143 V CB 1.797 33.600 31.823 -0.034 0.000 0.994 143 V HN 1.031 nan 8.190 nan 0.000 0.442 144 T N 6.186 120.628 114.554 -0.186 0.000 2.788 144 T HA 0.617 4.968 4.350 0.000 0.000 0.296 144 T C -0.400 174.128 174.700 -0.287 0.000 1.009 144 T CA -0.264 61.697 62.100 -0.231 0.000 0.949 144 T CB 0.350 69.114 68.868 -0.173 0.000 0.946 144 T HN 0.584 nan 8.240 nan 0.000 0.453 145 L N 1.147 122.134 121.223 -0.394 0.000 2.329 145 L HA 1.008 5.348 4.340 0.000 0.000 0.279 145 L C 0.397 177.122 176.870 -0.241 0.000 1.014 145 L CA -0.982 53.618 54.840 -0.400 0.000 0.814 145 L CB 1.316 42.963 42.059 -0.686 0.000 1.257 145 L HN 0.586 nan 8.230 nan 0.000 0.424 146 G N 0.469 109.239 108.800 -0.050 0.000 2.705 146 G HA2 0.567 4.527 3.960 0.000 0.000 0.299 146 G HA3 0.567 4.527 3.960 0.000 0.000 0.299 146 G C -1.370 173.735 174.900 0.342 0.000 1.315 146 G CA -0.640 44.547 45.100 0.145 0.000 1.045 146 G HN 0.847 nan 8.290 nan 0.000 0.517 147 c N 0.728 119.543 118.600 0.357 0.000 2.892 147 c HA 0.548 5.118 4.570 0.000 0.000 0.360 147 c C -0.481 173.683 174.090 0.124 0.000 1.054 147 c CA -0.914 55.547 56.329 0.220 0.000 1.326 147 c CB -0.621 41.920 42.510 0.052 0.000 1.806 147 c HN 0.752 nan 8.230 nan 0.000 0.490 148 L N 5.060 126.344 121.223 0.102 0.000 2.439 148 L HA 0.787 5.127 4.340 0.000 0.000 0.261 148 L C -0.049 176.794 176.870 -0.045 0.000 1.153 148 L CA 0.397 55.270 54.840 0.056 0.000 0.808 148 L CB 1.706 43.826 42.059 0.100 0.000 1.126 148 L HN 0.599 nan 8.230 nan 0.000 0.460 149 V N 4.701 124.573 119.914 -0.070 0.000 2.818 149 V HA 0.359 4.479 4.120 0.000 0.000 0.256 149 V C -0.898 175.174 176.094 -0.037 0.000 0.925 149 V CA -0.586 61.640 62.300 -0.122 0.000 0.908 149 V CB 0.794 32.576 31.823 -0.068 0.000 1.052 149 V HN 0.908 nan 8.190 nan 0.000 0.498 150 K N 4.525 124.828 120.400 -0.163 0.000 2.156 150 K HA 0.827 5.147 4.320 0.000 0.000 0.254 150 K C 0.100 176.678 176.600 -0.038 0.000 0.950 150 K CA 0.236 56.482 56.287 -0.069 0.000 0.849 150 K CB 1.861 34.321 32.500 -0.067 0.000 1.100 150 K HN 1.751 nan 8.250 nan 0.000 0.434 151 G N 3.264 112.046 108.800 -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 -1.445 173.522 174.900 0.111 0.000 1.079 151 G CA 0.014 45.107 45.100 -0.011 0.000 1.090 151 G HN 0.957 nan 8.290 nan 0.000 0.480 152 Y N -1.117 119.178 120.300 -0.008 0.000 2.721 152 Y HA 0.621 5.171 4.550 0.000 0.000 0.357 152 Y C -0.234 175.764 175.900 0.164 0.000 1.183 152 Y CA -1.482 56.624 58.100 0.010 0.000 1.231 152 Y CB 0.173 38.520 38.460 -0.188 0.000 1.390 152 Y HN 0.686 nan 8.280 nan 0.000 0.488 153 F N 1.377 121.456 119.950 0.216 0.000 2.740 153 F HA 0.580 5.107 4.527 0.000 0.000 0.304 153 F C -2.296 173.765 175.800 0.435 0.000 1.098 153 F CA -1.334 56.760 58.000 0.157 0.000 1.258 153 F CB 0.128 39.135 39.000 0.012 0.000 1.061 153 F HN 0.297 nan 8.300 nan 0.000 0.598 154 P HA 0.045 nan 4.420 nan 0.000 0.270 154 P C 0.655 178.190 177.300 0.391 0.000 1.242 154 P CA 0.440 63.744 63.100 0.340 0.000 0.768 154 P CB 0.764 32.714 31.700 0.416 0.000 0.820 155 E N 5.540 125.810 120.200 0.116 0.000 2.012 155 E HA -0.088 4.262 4.350 0.000 0.000 0.197 155 E C -1.146 175.449 176.600 -0.008 0.000 1.007 155 E CA 1.320 57.679 56.400 -0.069 0.000 0.816 155 E CB -1.806 27.740 29.700 -0.257 0.000 0.762 155 E HN 0.435 nan 8.360 nan 0.000 0.451 156 P HA 0.019 nan 4.420 nan 0.000 0.262 156 P C -0.642 176.641 177.300 -0.030 0.000 1.199 156 P CA 0.378 63.445 63.100 -0.054 0.000 0.763 156 P CB 0.946 32.602 31.700 -0.073 0.000 0.790 157 V N 3.840 123.722 119.914 -0.052 0.000 3.040 157 V HA 0.496 4.616 4.120 0.000 0.000 0.312 157 V C 0.097 176.149 176.094 -0.069 0.000 1.115 157 V CA -0.435 61.816 62.300 -0.082 0.000 0.998 157 V CB 2.637 34.333 31.823 -0.212 0.000 1.042 157 V HN 0.473 nan 8.190 nan 0.000 0.433 158 T N 1.851 116.360 114.554 -0.076 0.000 3.068 158 T HA 0.381 4.731 4.350 0.000 0.000 0.364 158 T C -0.529 174.117 174.700 -0.089 0.000 1.161 158 T CA -0.273 61.787 62.100 -0.066 0.000 1.155 158 T CB 0.929 69.762 68.868 -0.057 0.000 1.060 158 T HN 0.318 nan 8.240 nan 0.000 0.513 159 V N 3.647 123.506 119.914 -0.091 0.000 2.530 159 V HA 0.546 4.666 4.120 0.000 0.000 0.282 159 V C 0.432 176.429 176.094 -0.162 0.000 1.048 159 V CA -0.042 62.164 62.300 -0.157 0.000 0.997 159 V CB 1.196 32.938 31.823 -0.134 0.000 0.987 159 V HN 0.896 nan 8.190 nan 0.000 0.477 160 T N 3.499 117.893 114.554 -0.268 0.000 2.933 160 T HA 0.429 4.779 4.350 0.000 0.000 0.305 160 T C -1.279 173.246 174.700 -0.291 0.000 1.092 160 T CA -0.472 61.526 62.100 -0.169 0.000 1.008 160 T CB 1.215 70.040 68.868 -0.073 0.000 1.102 160 T HN 0.567 nan 8.240 nan 0.000 0.469 161 W N 2.348 123.661 121.300 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 0.396 29.873 29.460 0.028 0.000 1.255 161 W HN 0.706 nan 8.180 nan 0.000 0.436 162 N N 2.078 120.911 118.700 0.221 0.000 2.738 162 N HA -0.245 4.495 4.740 0.000 0.000 0.249 162 N C 0.302 175.869 175.510 0.095 0.000 1.047 162 N CA 1.487 54.627 53.050 0.150 0.000 0.707 162 N CB -1.737 36.850 38.487 0.167 0.000 0.937 162 N HN 0.481 nan 8.380 nan 0.000 0.545 163 S N -2.873 112.861 115.700 0.057 0.000 3.358 163 S HA -0.167 4.304 4.470 0.000 0.000 0.309 163 S C 1.326 175.953 174.600 0.044 0.000 1.247 163 S CA 1.874 60.094 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 1.820 nan 8.310 nan 0.000 0.625 164 G N -1.040 107.803 108.800 0.070 0.000 2.159 164 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 164 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 164 G C 0.650 175.593 174.900 0.073 0.000 0.986 164 G CA 0.645 45.788 45.100 0.071 0.000 0.651 164 G HN 0.775 nan 8.290 nan 0.000 0.523 165 S N -0.886 114.863 115.700 0.081 0.000 2.421 165 S HA 0.211 4.681 4.470 0.000 0.000 0.224 165 S C 0.953 175.601 174.600 0.079 0.000 1.035 165 S CA 0.877 59.119 58.200 0.070 0.000 0.953 165 S CB 0.171 63.410 63.200 0.065 0.000 0.810 165 S HN 0.682 nan 8.310 nan 0.000 0.497 166 L N 3.274 124.565 121.223 0.114 0.000 2.389 166 L HA 0.364 4.704 4.340 0.000 0.000 0.265 166 L C 0.597 177.538 176.870 0.117 0.000 1.167 166 L CA -0.093 54.811 54.840 0.107 0.000 1.045 166 L CB -0.112 42.027 42.059 0.133 0.000 1.351 166 L HN 0.113 nan 8.230 nan 0.000 0.419 167 S N -0.611 115.135 115.700 0.077 0.000 2.593 167 S HA 0.338 4.808 4.470 0.000 0.000 0.236 167 S C 0.564 175.185 174.600 0.035 0.000 0.991 167 S CA -0.487 57.757 58.200 0.074 0.000 0.963 167 S CB -0.039 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 1.011 116.719 115.700 0.014 0.000 2.608 168 S HA 0.656 5.126 4.470 0.000 0.000 0.291 168 S C 1.054 175.644 174.600 -0.017 0.000 1.146 168 S CA -0.078 58.123 58.200 0.001 0.000 1.043 168 S CB 1.045 64.245 63.200 -0.000 0.000 1.037 168 S HN 0.964 nan 8.310 nan 0.000 0.520 169 G N 0.635 109.445 108.800 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 -0.008 174.915 174.900 0.038 0.000 1.011 169 G CA 0.559 45.678 45.100 0.032 0.000 0.762 169 G HN 0.900 nan 8.290 nan 0.000 0.511 170 V N 0.731 120.699 119.914 0.090 0.000 2.394 170 V HA 0.656 4.776 4.120 0.000 0.000 0.282 170 V C -0.011 176.232 176.094 0.249 0.000 1.031 170 V CA -0.984 61.364 62.300 0.080 0.000 0.881 170 V CB 0.922 32.767 31.823 0.037 0.000 0.982 170 V HN 0.367 nan 8.190 nan 0.000 0.451 171 H N 4.318 123.338 119.070 -0.085 0.000 2.792 171 H HA 0.341 4.897 4.556 0.000 0.000 0.298 171 H C -0.499 174.667 175.328 -0.270 0.000 1.042 171 H CA -0.711 55.196 56.048 -0.234 0.000 1.300 171 H CB 1.460 31.023 29.762 -0.332 0.000 1.431 171 H HN 0.611 nan 8.280 nan 0.000 0.496 172 T N 4.479 118.973 114.554 -0.101 0.000 2.771 172 T HA 0.203 4.553 4.350 0.000 0.000 0.291 172 T C 0.090 174.701 174.700 -0.148 0.000 0.954 172 T CA -0.336 61.769 62.100 0.009 0.000 1.045 172 T CB 0.197 69.110 68.868 0.076 0.000 0.917 172 T HN 0.233 nan 8.240 nan 0.000 0.484 173 F N 3.558 123.561 119.950 0.089 0.000 2.399 173 F HA 0.413 4.940 4.527 0.000 0.000 0.334 173 F C -1.772 174.055 175.800 0.045 0.000 1.097 173 F CA -2.727 55.311 58.000 0.064 0.000 1.076 173 F CB 0.354 39.395 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 -0.711 176.657 177.300 0.113 0.000 1.195 174 P CA -0.161 63.001 63.100 0.103 0.000 0.768 174 P CB 0.443 32.188 31.700 0.076 0.000 0.838 175 A N 2.622 125.480 122.820 0.063 0.000 2.366 175 A HA 0.464 4.784 4.320 0.000 0.000 0.249 175 A C -0.329 177.315 177.584 0.099 0.000 1.084 175 A CA -0.001 52.081 52.037 0.075 0.000 0.794 175 A CB 0.217 19.226 19.000 0.015 0.000 1.034 175 A HN 0.381 nan 8.150 nan 0.000 0.491 176 V N 1.521 121.516 119.914 0.133 0.000 2.808 176 V HA 0.441 4.561 4.120 0.000 0.000 0.308 176 V C -0.556 175.609 176.094 0.118 0.000 1.099 176 V CA -0.454 61.928 62.300 0.136 0.000 0.920 176 V CB 1.670 33.534 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 0.622 4.962 4.340 0.000 0.000 0.287 177 L C 0.992 177.824 176.870 -0.062 0.000 1.023 177 L CA -0.386 54.397 54.840 -0.096 0.000 0.819 177 L CB 1.572 43.419 42.059 -0.354 0.000 1.212 177 L HN 0.787 nan 8.230 nan 0.000 0.420 178 Q N 2.371 122.130 119.800 -0.068 0.000 2.402 178 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 178 Q C -0.015 175.950 176.000 -0.059 0.000 0.919 178 Q CA 0.812 56.586 55.803 -0.047 0.000 0.923 178 Q CB 0.469 29.185 28.738 -0.037 0.000 1.048 178 Q HN 0.866 nan 8.270 nan 0.000 0.515 179 S N 0.162 115.810 115.700 -0.086 0.000 2.828 179 S HA 0.182 4.653 4.470 0.000 0.000 0.149 179 S C -0.824 173.697 174.600 -0.132 0.000 0.924 179 S CA -0.337 57.807 58.200 -0.093 0.000 1.044 179 S CB -0.405 62.751 63.200 -0.075 0.000 1.595 179 S HN 0.242 nan 8.310 nan 0.000 0.454 180 D N 0.458 120.769 120.400 -0.149 0.000 2.983 180 D HA -0.162 4.478 4.640 0.000 0.000 0.225 180 D C -0.755 175.471 176.300 -0.123 0.000 1.174 180 D CA 1.019 54.895 54.000 -0.206 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 0.798 121.910 121.223 -0.185 0.000 2.541 181 L HA 0.260 4.600 4.340 0.000 0.000 0.266 181 L C -0.461 176.183 176.870 -0.375 0.000 0.966 181 L CA -0.675 54.029 54.840 -0.225 0.000 0.871 181 L CB 1.188 43.161 42.059 -0.143 0.000 1.232 181 L HN -0.135 nan 8.230 nan 0.000 0.408 182 Y N 1.020 121.054 120.300 -0.443 0.000 2.442 182 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 182 Y C 1.046 176.499 175.900 -0.746 0.000 1.129 182 Y CA -0.142 57.594 58.100 -0.607 0.000 1.365 182 Y CB 0.972 38.992 38.460 -0.733 0.000 1.233 182 Y HN 0.515 nan 8.280 nan 0.000 0.529 183 T N 4.594 119.051 114.554 -0.162 0.000 2.841 183 T HA 0.704 5.054 4.350 0.000 0.000 0.283 183 T C -1.317 173.416 174.700 0.056 0.000 1.000 183 T CA -0.779 61.284 62.100 -0.062 0.000 0.977 183 T CB 0.892 69.735 68.868 -0.042 0.000 0.979 183 T HN 0.673 nan 8.240 nan 0.000 0.446 184 L N 3.320 124.617 121.223 0.125 0.000 2.350 184 L HA 0.896 5.236 4.340 0.000 0.000 0.260 184 L C -0.690 176.247 176.870 0.112 0.000 1.015 184 L CA -0.441 54.485 54.840 0.142 0.000 0.821 184 L CB 2.254 44.429 42.059 0.194 0.000 1.370 184 L HN 1.026 nan 8.230 nan 0.000 0.416 185 S N 1.286 117.076 115.700 0.150 0.000 2.618 185 S HA 0.872 5.342 4.470 0.000 0.000 0.277 185 S C -0.922 173.883 174.600 0.341 0.000 1.138 185 S CA -0.679 57.616 58.200 0.157 0.000 0.844 185 S CB 1.782 64.996 63.200 0.023 0.000 1.127 185 S HN 0.747 nan 8.310 nan 0.000 0.474 186 S N 0.193 116.114 115.700 0.367 0.000 2.547 186 S HA 0.802 5.272 4.470 0.000 0.000 0.270 186 S C -1.287 173.616 174.600 0.505 0.000 1.150 186 S CA -0.200 58.308 58.200 0.514 0.000 0.850 186 S CB 1.320 64.800 63.200 0.465 0.000 1.118 186 S HN 1.710 nan 8.310 nan 0.000 0.461 187 S N 1.388 117.332 115.700 0.407 0.000 2.599 187 S HA 0.897 5.368 4.470 0.000 0.000 0.287 187 S C -1.204 173.250 174.600 -0.244 0.000 1.105 187 S CA -0.730 57.529 58.200 0.097 0.000 0.899 187 S CB 1.533 64.780 63.200 0.078 0.000 1.100 187 S HN 1.422 nan 8.310 nan 0.000 0.482 188 V N 1.071 120.650 119.914 -0.558 0.000 2.851 188 V HA 0.700 4.821 4.120 0.000 0.000 0.307 188 V C -1.267 174.553 176.094 -0.457 0.000 1.129 188 V CA -0.074 61.818 62.300 -0.680 0.000 0.932 188 V CB 2.166 33.190 31.823 -1.333 0.000 1.024 188 V HN 1.138 nan 8.190 nan 0.000 0.426 189 T N 6.235 120.607 114.554 -0.304 0.000 2.779 189 T HA 0.743 5.093 4.350 0.000 0.000 0.280 189 T C -0.610 174.000 174.700 -0.149 0.000 0.987 189 T CA -0.284 61.688 62.100 -0.213 0.000 0.966 189 T CB 1.232 70.000 68.868 -0.167 0.000 0.933 189 T HN 1.184 nan 8.240 nan 0.000 0.442 190 V N 1.882 121.726 119.914 -0.116 0.000 3.114 190 V HA 0.741 4.861 4.120 0.000 0.000 0.308 190 V C -3.049 173.041 176.094 -0.007 0.000 1.168 190 V CA -3.260 59.012 62.300 -0.047 0.000 1.015 190 V CB 1.569 33.381 31.823 -0.018 0.000 1.050 190 V HN 0.456 nan 8.190 nan 0.000 0.433 191 P HA 0.090 nan 4.420 nan 0.000 0.269 191 P C 1.082 178.420 177.300 0.063 0.000 1.211 191 P CA 0.734 63.851 63.100 0.029 0.000 0.781 191 P CB 0.493 32.210 31.700 0.027 0.000 0.877 192 S N -0.398 115.339 115.700 0.060 0.000 2.474 192 S HA -0.124 4.346 4.470 0.000 0.000 0.235 192 S C 1.524 176.179 174.600 0.091 0.000 0.997 192 S CA 1.311 59.566 58.200 0.092 0.000 0.949 192 S CB -1.125 62.114 63.200 0.066 0.000 0.766 192 S HN 0.521 nan 8.310 nan 0.000 0.517 193 S N 0.133 115.869 115.700 0.061 0.000 2.524 193 S HA 0.101 4.571 4.470 0.000 0.000 0.216 193 S C 1.471 176.097 174.600 0.043 0.000 0.987 193 S CA 0.429 58.653 58.200 0.039 0.000 0.909 193 S CB -0.499 62.715 63.200 0.024 0.000 0.781 193 S HN 0.497 nan 8.310 nan 0.000 0.521 194 T N 0.685 115.285 114.554 0.077 0.000 2.866 194 T HA 0.041 4.391 4.350 0.000 0.000 0.250 194 T C 1.171 175.949 174.700 0.129 0.000 1.033 194 T CA 0.777 62.928 62.100 0.085 0.000 1.145 194 T CB -0.430 68.488 68.868 0.084 0.000 0.866 194 T HN 0.634 nan 8.240 nan 0.000 0.434 195 W N 3.225 124.522 121.300 -0.006 0.000 2.354 195 W HA -0.016 4.644 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 0.844 58.191 57.345 0.002 0.000 1.290 195 W CB -1.565 27.890 29.460 -0.008 0.000 1.152 195 W HN 0.196 nan 8.180 nan 0.000 0.489 196 P HA -0.223 nan 4.420 nan 0.000 0.216 196 P C 1.754 178.844 177.300 -0.349 0.000 1.154 196 P CA 3.063 65.836 63.100 -0.545 0.000 0.865 196 P CB -0.190 31.358 31.700 -0.253 0.000 0.789 197 S N -0.824 114.774 115.700 -0.171 0.000 2.412 197 S HA -0.058 4.413 4.470 0.000 0.000 0.199 197 S C 0.804 175.353 174.600 -0.085 0.000 1.099 197 S CA 0.668 58.806 58.200 -0.102 0.000 1.243 197 S CB -0.972 62.202 63.200 -0.043 0.000 0.996 197 S HN 0.161 nan 8.310 nan 0.000 0.402 198 E N 1.646 121.832 120.200 -0.022 0.000 2.447 198 E HA 0.137 4.487 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 0.247 56.658 56.400 0.018 0.000 0.995 198 E CB 0.148 29.881 29.700 0.055 0.000 0.974 198 E HN 0.520 nan 8.360 nan 0.000 0.465 199 T N -2.065 112.537 114.554 0.079 0.000 2.743 199 T HA 0.457 4.807 4.350 0.000 0.000 0.292 199 T C -0.384 174.449 174.700 0.221 0.000 0.972 199 T CA -0.992 61.189 62.100 0.135 0.000 0.967 199 T CB 0.516 69.443 68.868 0.099 0.000 0.926 199 T HN 0.110 nan 8.240 nan 0.000 0.459 200 V N 4.360 124.487 119.914 0.355 0.000 2.353 200 V HA 0.482 4.602 4.120 0.000 0.000 0.264 200 V C 0.771 177.111 176.094 0.409 0.000 1.049 200 V CA -0.443 62.083 62.300 0.378 0.000 0.896 200 V CB 0.658 32.692 31.823 0.353 0.000 1.025 200 V HN 1.102 nan 8.190 nan 0.000 0.475 201 T N 4.906 119.658 114.554 0.330 0.000 2.807 201 T HA 0.380 4.730 4.350 0.000 0.000 0.279 201 T C -0.163 174.563 174.700 0.044 0.000 0.993 201 T CA -0.629 61.587 62.100 0.194 0.000 0.970 201 T CB 0.766 69.700 68.868 0.109 0.000 0.950 201 T HN 0.893 nan 8.240 nan 0.000 0.441 202 c N 4.615 123.057 118.600 -0.264 0.000 2.246 202 c HA 0.606 5.176 4.570 0.000 0.000 0.329 202 c C 0.283 174.141 174.090 -0.387 0.000 1.221 202 c CA -1.196 54.692 56.329 -0.734 0.000 1.697 202 c CB -1.862 39.819 42.510 -1.382 0.000 2.312 202 c HN 0.887 nan 8.230 nan 0.000 0.509 203 N N 2.741 121.264 118.700 -0.294 0.000 2.807 203 N HA 0.329 5.069 4.740 0.000 0.000 0.259 203 N C -0.233 175.169 175.510 -0.181 0.000 1.149 203 N CA -0.226 52.721 53.050 -0.172 0.000 1.042 203 N CB 0.622 39.049 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 0.477 4.597 4.120 0.000 0.000 0.291 204 V C 0.559 176.589 176.094 -0.107 0.000 1.039 204 V CA -0.393 61.811 62.300 -0.159 0.000 1.055 204 V CB 0.574 32.299 31.823 -0.163 0.000 0.969 204 V HN 0.616 nan 8.190 nan 0.000 0.482 205 A N 4.300 127.065 122.820 -0.091 0.000 2.386 205 A HA 0.744 5.064 4.320 0.000 0.000 0.311 205 A C -0.627 176.943 177.584 -0.024 0.000 1.068 205 A CA -0.497 51.506 52.037 -0.057 0.000 0.743 205 A CB 1.231 20.196 19.000 -0.058 0.000 1.258 205 A HN 0.961 nan 8.150 nan 0.000 0.429 206 H N 4.327 123.313 119.070 -0.139 0.000 3.059 206 H HA 0.249 4.806 4.556 0.000 0.000 0.302 206 H C -2.546 172.720 175.328 -0.104 0.000 1.264 206 H CA -1.348 54.602 56.048 -0.164 0.000 1.615 206 H CB 2.288 31.912 29.762 -0.232 0.000 1.795 206 H HN 0.478 nan 8.280 nan 0.000 0.556 207 P HA -0.007 nan 4.420 nan 0.000 0.224 207 P C 1.282 178.393 177.300 -0.316 0.000 1.157 207 P CA 0.902 63.854 63.100 -0.247 0.000 0.799 207 P CB 0.317 31.916 31.700 -0.169 0.000 0.809 208 A N 1.098 123.585 122.820 -0.556 0.000 2.019 208 A HA -0.111 4.209 4.320 0.000 0.000 0.219 208 A C 2.114 179.569 177.584 -0.216 0.000 1.164 208 A CA 2.130 53.944 52.037 -0.372 0.000 0.644 208 A CB -1.167 17.618 19.000 -0.358 0.000 0.805 208 A HN 0.406 nan 8.150 nan 0.000 0.449 209 S N -2.295 113.263 115.700 -0.237 0.000 2.650 209 S HA 0.337 4.807 4.470 0.000 0.000 0.240 209 S C 0.517 175.122 174.600 0.009 0.000 1.007 209 S CA 0.800 59.016 58.200 0.026 0.000 0.984 209 S CB -0.312 63.024 63.200 0.227 0.000 0.910 209 S HN 1.146 nan 8.310 nan 0.000 0.509 210 S N 1.774 117.434 115.700 -0.068 0.000 3.550 210 S HA -0.157 4.313 4.470 0.000 0.000 0.372 210 S C 0.133 174.732 174.600 -0.000 0.000 0.966 210 S CA 0.943 59.118 58.200 -0.042 0.000 1.229 210 S CB -2.014 61.169 63.200 -0.028 0.000 0.917 210 S HN 1.296 nan 8.310 nan 0.000 0.496 211 T N -0.116 114.455 114.554 0.028 0.000 3.060 211 T HA 0.511 4.861 4.350 0.000 0.000 0.367 211 T C -0.723 173.989 174.700 0.020 0.000 1.229 211 T CA -0.741 61.384 62.100 0.041 0.000 1.104 211 T CB 1.278 70.193 68.868 0.077 0.000 1.083 211 T HN 0.538 nan 8.240 nan 0.000 0.524 212 K N 3.200 123.599 120.400 -0.003 0.000 2.264 212 K HA 0.532 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 0.535 33.022 32.500 -0.022 0.000 1.124 212 K HN 0.590 nan 8.250 nan 0.000 0.469 213 V N 0.808 120.704 119.914 -0.030 0.000 2.443 213 V HA 0.453 4.573 4.120 0.000 0.000 0.293 213 V C -1.377 174.690 176.094 -0.044 0.000 1.021 213 V CA -0.928 61.356 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 0.650 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 0.148 176.432 176.300 -0.026 0.000 1.141 214 D CA -0.309 53.662 54.000 -0.048 0.000 0.942 214 D CB 0.905 41.683 40.800 -0.037 0.000 1.003 214 D HN 0.404 nan 8.370 nan 0.000 0.507 215 K N 1.196 121.578 120.400 -0.031 0.000 2.276 215 K HA 0.240 4.560 4.320 0.000 0.000 0.259 215 K C 0.363 176.979 176.600 0.027 0.000 1.001 215 K CA -0.143 56.150 56.287 0.010 0.000 0.927 215 K CB 1.221 33.736 32.500 0.026 0.000 0.969 215 K HN 0.222 nan 8.250 nan 0.000 0.490 216 K N 1.499 121.944 120.400 0.074 0.000 2.259 216 K HA 0.337 4.657 4.320 0.000 0.000 0.249 216 K C -0.840 175.868 176.600 0.180 0.000 0.942 216 K CA -0.820 55.543 56.287 0.127 0.000 0.816 216 K CB 1.034 33.605 32.500 0.117 0.000 1.155 216 K HN 0.237 nan 8.250 nan 0.000 0.428 217 I N 3.986 124.719 120.570 0.273 0.000 2.304 217 I HA 0.183 4.353 4.170 0.000 0.000 0.291 217 I C -0.385 176.012 176.117 0.467 0.000 1.018 217 I CA -0.155 61.348 61.300 0.337 0.000 1.260 217 I CB 1.289 39.481 38.000 0.320 0.000 1.390 217 I HN 0.323 nan 8.210 nan 0.000 0.475 218 V N 0.000 120.132 119.914 0.364 0.000 2.409 218 V HA 0.000 4.120 4.120 0.000 0.000 0.244 218 V CA 0.000 62.480 62.300 0.300 0.000 1.235 218 V CB 0.000 31.902 31.823 0.133 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556