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 3f64_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSLGSYS RXXXXXXXPF VYDTRNKIGY QNANVWHISK DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTK YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGANTASTQG LSVRVTPVIL KRNSSARYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.426 177.584 -0.264 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 V N 0.875 120.612 119.914 -0.295 0.000 2.888 2 V HA 0.888 5.010 4.120 0.003 0.000 0.309 2 V C -0.607 175.451 176.094 -0.059 0.000 1.114 2 V CA 0.501 62.568 62.300 -0.389 0.000 0.940 2 V CB 2.258 33.529 31.823 -0.921 0.000 1.021 2 V HN 2.233 nan 8.190 nan 0.000 0.426 3 S N 5.247 120.997 115.700 0.083 0.000 2.588 3 S HA 0.710 5.182 4.470 0.003 0.000 0.275 3 S C -1.180 173.592 174.600 0.288 0.000 1.130 3 S CA -0.589 57.710 58.200 0.166 0.000 0.855 3 S CB 1.792 65.042 63.200 0.083 0.000 1.116 3 S HN 1.112 nan 8.310 nan 0.000 0.472 4 F N 2.821 122.828 119.950 0.095 0.000 2.411 4 F HA 0.585 5.113 4.527 0.003 0.000 0.355 4 F C 0.694 176.422 175.800 -0.121 0.000 1.117 4 F CA -1.269 56.690 58.000 -0.069 0.000 1.139 4 F CB 0.688 39.659 39.000 -0.048 0.000 1.120 4 F HN 0.686 nan 8.300 nan 0.000 0.493 5 I N 2.583 122.644 120.570 -0.849 0.000 4.288 5 I HA 0.495 4.666 4.170 0.003 0.000 0.331 5 I C 1.003 176.654 176.117 -0.776 0.000 1.322 5 I CA -0.083 60.844 61.300 -0.622 0.000 1.149 5 I CB -0.187 37.656 38.000 -0.263 0.000 1.112 5 I HN 0.577 nan 8.210 nan 0.000 0.403 6 G N 1.216 109.273 108.800 -1.239 0.000 2.531 6 G HA2 0.516 4.478 3.960 0.003 0.000 0.253 6 G HA3 0.516 4.478 3.960 0.003 0.000 0.253 6 G C -0.612 173.942 174.900 -0.577 0.000 1.439 6 G CA -0.370 44.292 45.100 -0.729 0.000 1.056 6 G HN 0.264 nan 8.290 nan 0.000 0.555 7 S N -1.704 113.891 115.700 -0.174 0.000 2.537 7 S HA 0.431 4.903 4.470 0.003 0.000 0.301 7 S C 1.085 175.738 174.600 0.089 0.000 1.092 7 S CA -0.564 57.631 58.200 -0.009 0.000 1.048 7 S CB 1.897 65.075 63.200 -0.037 0.000 1.053 7 S HN 0.505 nan 8.310 nan 0.000 0.501 8 T N 1.658 116.269 114.554 0.095 0.000 2.812 8 T HA 0.020 4.371 4.350 0.003 0.000 0.264 8 T C 0.296 174.899 174.700 -0.162 0.000 1.042 8 T CA 1.147 63.238 62.100 -0.014 0.000 1.140 8 T CB -0.024 68.831 68.868 -0.022 0.000 0.870 8 T HN 0.458 nan 8.240 nan 0.000 0.445 9 E N 2.289 122.395 120.200 -0.156 0.000 2.171 9 E HA 0.440 4.791 4.350 0.003 0.000 0.271 9 E C -0.733 175.713 176.600 -0.256 0.000 0.916 9 E CA -0.433 55.845 56.400 -0.204 0.000 0.774 9 E CB 1.215 30.848 29.700 -0.112 0.000 1.128 9 E HN 0.266 nan 8.360 nan 0.000 0.403 10 N N 2.218 120.700 118.700 -0.364 0.000 2.336 10 N HA 0.241 4.983 4.740 0.003 0.000 0.290 10 N C -1.297 174.102 175.510 -0.185 0.000 1.058 10 N CA -0.585 52.203 53.050 -0.437 0.000 0.865 10 N CB 2.151 40.039 38.487 -0.997 0.000 1.581 10 N HN 0.273 nan 8.380 nan 0.000 0.480 11 D N 0.962 121.342 120.400 -0.034 0.000 2.210 11 D HA 0.289 4.931 4.640 0.003 0.000 0.249 11 D C -0.133 176.297 176.300 0.218 0.000 1.062 11 D CA -0.127 53.931 54.000 0.096 0.000 0.891 11 D CB 2.321 43.183 40.800 0.103 0.000 1.186 11 D HN 0.053 nan 8.370 nan 0.000 0.432 12 V N 1.655 121.703 119.914 0.224 0.000 2.347 12 V HA 0.670 4.792 4.120 0.003 0.000 0.280 12 V C 0.675 176.905 176.094 0.227 0.000 1.021 12 V CA -0.274 62.183 62.300 0.262 0.000 0.847 12 V CB 0.660 32.620 31.823 0.229 0.000 0.990 12 V HN 0.854 nan 8.190 nan 0.000 0.444 13 G N 6.816 115.750 108.800 0.223 0.000 2.712 13 G HA2 -0.072 3.890 3.960 0.003 0.000 0.686 13 G HA3 -0.072 3.890 3.960 0.003 0.000 0.686 13 G C -2.862 172.161 174.900 0.205 0.000 1.321 13 G CA -0.850 44.375 45.100 0.208 0.000 0.813 13 G HN 0.634 nan 8.290 nan 0.000 0.599 14 P HA 0.383 nan 4.420 nan 0.000 0.271 14 P C 0.306 177.699 177.300 0.155 0.000 1.216 14 P CA 0.042 63.231 63.100 0.148 0.000 0.776 14 P CB 1.447 33.212 31.700 0.108 0.000 0.881 15 S N 3.155 118.925 115.700 0.116 0.000 2.525 15 S HA 0.068 4.540 4.470 0.003 0.000 0.285 15 S C 1.116 175.771 174.600 0.091 0.000 1.283 15 S CA -0.226 58.036 58.200 0.103 0.000 1.072 15 S CB -1.089 62.154 63.200 0.072 0.000 0.867 15 S HN 0.448 nan 8.310 nan 0.000 0.492 16 L N 2.643 123.932 121.223 0.109 0.000 3.843 16 L HA -0.200 4.141 4.340 0.003 0.000 0.411 16 L C 1.060 177.975 176.870 0.075 0.000 1.205 16 L CA 0.147 55.044 54.840 0.095 0.000 0.945 16 L CB -2.473 39.617 42.059 0.052 0.000 1.929 16 L HN 0.799 nan 8.230 nan 0.000 0.934 17 G N -0.009 108.851 108.800 0.101 0.000 2.559 17 G HA2 0.368 4.330 3.960 0.003 0.000 0.235 17 G HA3 0.368 4.330 3.960 0.003 0.000 0.235 17 G C 0.169 174.952 174.900 -0.195 0.000 1.266 17 G CA 0.284 45.331 45.100 -0.087 0.000 0.847 17 G HN 0.214 nan 8.290 nan 0.000 0.583 18 S N -0.114 115.305 115.700 -0.468 0.000 2.513 18 S HA 0.640 5.112 4.470 0.003 0.000 0.299 18 S C -1.419 172.813 174.600 -0.614 0.000 1.087 18 S CA -0.339 57.667 58.200 -0.323 0.000 1.012 18 S CB 1.464 64.598 63.200 -0.110 0.000 1.044 18 S HN 0.513 nan 8.310 nan 0.000 0.485 19 Y N 0.257 120.591 120.300 0.056 0.000 2.477 19 Y HA 0.618 5.169 4.550 0.002 0.000 0.347 19 Y C 0.396 176.432 175.900 0.225 0.000 0.981 19 Y CA -0.709 57.441 58.100 0.083 0.000 1.033 19 Y CB 2.008 40.454 38.460 -0.024 0.000 1.245 19 Y HN 0.567 nan 8.280 nan 0.000 0.455 20 S N 1.302 117.238 115.700 0.392 0.000 2.726 20 S HA 1.065 5.536 4.470 0.003 0.000 0.308 20 S C -0.148 174.612 174.600 0.267 0.000 1.115 20 S CA -0.412 57.997 58.200 0.349 0.000 0.965 20 S CB 2.082 65.383 63.200 0.167 0.000 1.145 20 S HN 0.953 nan 8.310 nan 0.000 0.532 30 F N 2.077 122.048 119.950 0.035 0.000 2.404 30 F HA 0.521 5.050 4.527 0.004 0.000 0.354 30 F C -0.505 175.357 175.800 0.102 0.000 1.122 30 F CA -0.470 57.558 58.000 0.047 0.000 1.080 30 F CB 1.300 40.329 39.000 0.048 0.000 1.131 30 F HN 0.074 nan 8.300 nan 0.000 0.471 31 V N 7.255 126.840 119.914 -0.549 0.000 2.370 31 V HA 0.175 4.296 4.120 0.003 0.000 0.279 31 V C -0.642 175.180 176.094 -0.452 0.000 1.029 31 V CA -0.756 61.367 62.300 -0.295 0.000 0.870 31 V CB 0.567 32.279 31.823 -0.185 0.000 0.984 31 V HN 0.533 nan 8.190 nan 0.000 0.451 32 Y N 2.121 122.285 120.300 -0.226 0.000 2.377 32 Y HA 0.193 4.745 4.550 0.002 0.000 0.330 32 Y C 0.854 176.672 175.900 -0.137 0.000 1.108 32 Y CA -0.625 57.410 58.100 -0.108 0.000 1.308 32 Y CB 0.496 38.947 38.460 -0.016 0.000 1.216 32 Y HN 0.662 nan 8.280 nan 0.000 0.518 33 D N 1.913 122.295 120.400 -0.030 0.000 2.545 33 D HA 0.017 4.659 4.640 0.003 0.000 0.227 33 D C 0.831 177.119 176.300 -0.020 0.000 1.150 33 D CA 0.100 54.070 54.000 -0.050 0.000 1.046 33 D CB -0.068 40.696 40.800 -0.060 0.000 1.098 33 D HN 0.654 nan 8.370 nan 0.000 0.502 34 T N -0.713 113.798 114.554 -0.071 0.000 3.069 34 T HA 0.298 4.650 4.350 0.003 0.000 0.252 34 T C 1.632 176.246 174.700 -0.144 0.000 1.053 34 T CA 0.607 62.636 62.100 -0.118 0.000 0.964 34 T CB -0.049 68.598 68.868 -0.369 0.000 1.005 34 T HN 0.542 nan 8.240 nan 0.000 0.532 35 R N 2.444 122.843 120.500 -0.169 0.000 3.934 35 R HA -0.260 4.082 4.340 0.003 0.000 0.384 35 R C 1.014 177.120 176.300 -0.323 0.000 0.241 35 R CA 1.977 57.944 56.100 -0.223 0.000 1.241 35 R CB -2.380 27.822 30.300 -0.163 0.000 0.999 35 R HN 0.546 nan 8.270 nan 0.000 0.562 36 N N 1.178 119.666 118.700 -0.353 0.000 2.203 36 N HA 0.116 4.858 4.740 0.003 0.000 0.207 36 N C 0.970 176.279 175.510 -0.334 0.000 1.130 36 N CA 0.449 53.158 53.050 -0.568 0.000 0.861 36 N CB 0.885 38.872 38.487 -0.834 0.000 1.005 36 N HN 0.542 nan 8.380 nan 0.000 0.507 37 K N 0.929 121.228 120.400 -0.168 0.000 2.063 37 K HA 0.019 4.340 4.320 0.003 0.000 0.208 37 K C 0.754 177.354 176.600 -0.000 0.000 1.048 37 K CA 0.841 57.115 56.287 -0.021 0.000 0.928 37 K CB 0.001 32.578 32.500 0.127 0.000 0.713 37 K HN 0.267 nan 8.250 nan 0.000 0.442 38 I N 1.469 121.974 120.570 -0.108 0.000 2.206 38 I HA 0.170 4.341 4.170 0.003 0.000 0.292 38 I C 0.518 176.637 176.117 0.004 0.000 1.156 38 I CA -0.534 60.733 61.300 -0.055 0.000 1.356 38 I CB 0.459 38.333 38.000 -0.210 0.000 1.494 38 I HN -0.041 nan 8.210 nan 0.000 0.601 39 G N 3.076 111.922 108.800 0.078 0.000 2.695 39 G HA2 0.563 4.525 3.960 0.003 0.000 0.290 39 G HA3 0.563 4.525 3.960 0.003 0.000 0.290 39 G C -2.289 172.809 174.900 0.330 0.000 1.410 39 G CA -0.511 44.703 45.100 0.190 0.000 0.844 39 G HN 0.205 nan 8.290 nan 0.000 0.478 40 Y N 0.073 120.526 120.300 0.254 0.000 2.421 40 Y HA 0.709 5.260 4.550 0.003 0.000 0.339 40 Y C -0.572 175.407 175.900 0.131 0.000 0.996 40 Y CA -0.758 57.469 58.100 0.213 0.000 1.046 40 Y CB 2.254 40.870 38.460 0.259 0.000 1.226 40 Y HN 0.650 nan 8.280 nan 0.000 0.445 41 Q N 5.117 124.560 119.800 -0.596 0.000 2.331 41 Q HA 0.450 4.792 4.340 0.003 0.000 0.272 41 Q C -2.125 173.477 176.000 -0.663 0.000 1.062 41 Q CA -0.873 54.596 55.803 -0.557 0.000 0.806 41 Q CB 1.835 30.256 28.738 -0.529 0.000 1.312 41 Q HN 0.740 nan 8.270 nan 0.000 0.431 42 N N 1.886 120.368 118.700 -0.363 0.000 2.542 42 N HA 0.312 5.054 4.740 0.003 0.000 0.288 42 N C -0.777 174.679 175.510 -0.089 0.000 1.115 42 N CA 0.194 53.120 53.050 -0.207 0.000 0.924 42 N CB 1.921 40.370 38.487 -0.064 0.000 1.526 42 N HN 0.682 nan 8.380 nan 0.000 0.515 43 A N 3.172 125.937 122.820 -0.092 0.000 2.168 43 A HA 0.054 4.376 4.320 0.003 0.000 0.215 43 A C 0.020 177.609 177.584 0.009 0.000 1.152 43 A CA 0.754 52.760 52.037 -0.051 0.000 0.716 43 A CB -0.374 18.587 19.000 -0.065 0.000 0.794 43 A HN 0.717 nan 8.150 nan 0.000 0.465 44 N N -0.955 117.743 118.700 -0.004 0.000 2.841 44 N HA 0.402 5.143 4.740 0.003 0.000 0.257 44 N C 0.054 175.521 175.510 -0.073 0.000 1.396 44 N CA -0.262 52.789 53.050 0.003 0.000 0.823 44 N CB 1.921 40.402 38.487 -0.010 0.000 1.162 44 N HN -0.029 nan 8.380 nan 0.000 0.503 45 V N -0.806 119.071 119.914 -0.061 0.000 3.048 45 V HA 0.291 4.413 4.120 0.003 0.000 0.241 45 V C 0.095 175.824 176.094 -0.608 0.000 1.129 45 V CA 0.474 62.540 62.300 -0.390 0.000 1.128 45 V CB 0.263 31.832 31.823 -0.423 0.000 0.849 45 V HN 0.599 nan 8.190 nan 0.000 0.475 46 W N -0.342 121.012 121.300 0.090 0.000 2.819 46 W HA 0.469 5.130 4.660 0.003 0.000 0.337 46 W C -0.600 175.952 176.519 0.056 0.000 1.077 46 W CA -0.674 56.723 57.345 0.086 0.000 1.226 46 W CB 0.909 30.435 29.460 0.110 0.000 1.419 46 W HN 0.101 nan 8.180 nan 0.000 0.502 47 H N 4.231 123.388 119.070 0.146 0.000 2.562 47 H HA 0.445 5.003 4.556 0.003 0.000 0.314 47 H C -0.605 174.720 175.328 -0.005 0.000 1.079 47 H CA 0.263 56.350 56.048 0.066 0.000 1.349 47 H CB 1.175 30.944 29.762 0.012 0.000 1.432 47 H HN 0.487 nan 8.280 nan 0.000 0.479 48 I N 1.766 122.146 120.570 -0.316 0.000 2.828 48 I HA 0.617 4.788 4.170 0.003 0.000 0.302 48 I C -0.951 175.022 176.117 -0.240 0.000 1.101 48 I CA -0.824 60.309 61.300 -0.279 0.000 1.031 48 I CB 2.462 40.313 38.000 -0.248 0.000 1.231 48 I HN 0.546 nan 8.210 nan 0.000 0.427 49 S N 1.915 117.542 115.700 -0.121 0.000 2.565 49 S HA 0.497 4.969 4.470 0.003 0.000 0.269 49 S C -0.848 173.749 174.600 -0.004 0.000 1.153 49 S CA -1.060 57.115 58.200 -0.043 0.000 0.835 49 S CB 1.609 64.834 63.200 0.043 0.000 1.122 49 S HN 0.853 nan 8.310 nan 0.000 0.462 50 K N 0.825 121.222 120.400 -0.005 0.000 3.689 50 K HA -0.170 4.151 4.320 0.003 0.000 0.276 50 K C 1.031 177.624 176.600 -0.010 0.000 0.932 50 K CA 0.753 57.040 56.287 -0.000 0.000 0.758 50 K CB -2.032 30.478 32.500 0.016 0.000 1.500 50 K HN 1.974 nan 8.250 nan 0.000 0.448 51 G N 0.345 109.114 108.800 -0.051 0.000 2.176 51 G HA2 -0.357 3.605 3.960 0.003 0.000 0.253 51 G HA3 -0.357 3.605 3.960 0.003 0.000 0.253 51 G C 0.115 174.926 174.900 -0.147 0.000 0.979 51 G CA 0.093 45.135 45.100 -0.096 0.000 0.641 51 G HN 0.463 nan 8.290 nan 0.000 0.530 52 F N 1.879 121.676 119.950 -0.254 0.000 2.608 52 F HA 0.429 4.957 4.527 0.003 0.000 0.380 52 F C 0.984 176.513 175.800 -0.452 0.000 1.083 52 F CA 0.264 58.086 58.000 -0.298 0.000 1.266 52 F CB 0.379 39.234 39.000 -0.241 0.000 1.076 52 F HN 0.208 nan 8.300 nan 0.000 0.574 53 c N 6.518 124.603 118.600 -0.858 0.000 2.351 53 c HA 0.762 5.334 4.570 0.003 0.000 0.326 53 c C -0.273 173.282 174.090 -0.891 0.000 1.272 53 c CA -1.018 54.716 56.329 -0.991 0.000 1.650 53 c CB 0.764 42.401 42.510 -1.455 0.000 2.257 53 c HN 0.691 nan 8.230 nan 0.000 0.505 54 V N 3.206 122.874 119.914 -0.411 0.000 2.891 54 V HA 0.895 5.016 4.120 0.003 0.000 0.304 54 V C -0.001 176.238 176.094 0.243 0.000 1.171 54 V CA 0.389 62.694 62.300 0.008 0.000 0.943 54 V CB 2.116 34.021 31.823 0.137 0.000 1.037 54 V HN 1.070 nan 8.190 nan 0.000 0.427 55 G N 4.562 113.477 108.800 0.191 0.000 3.175 55 G HA2 0.822 4.784 3.960 0.003 0.000 0.255 55 G HA3 0.822 4.784 3.960 0.003 0.000 0.255 55 G C -1.600 173.405 174.900 0.175 0.000 1.352 55 G CA -0.848 44.302 45.100 0.083 0.000 1.037 55 G HN 0.802 nan 8.290 nan 0.000 0.556 56 L N 0.168 121.530 121.223 0.231 0.000 2.422 56 L HA 0.453 4.795 4.340 0.003 0.000 0.264 56 L C -1.408 175.581 176.870 0.198 0.000 0.984 56 L CA -1.010 53.970 54.840 0.234 0.000 0.819 56 L CB 2.624 44.901 42.059 0.364 0.000 1.330 56 L HN 0.329 nan 8.230 nan 0.000 0.410 57 D N 1.230 121.743 120.400 0.189 0.000 2.252 57 D HA 0.625 5.267 4.640 0.003 0.000 0.245 57 D C -0.210 176.378 176.300 0.479 0.000 1.009 57 D CA -0.174 53.994 54.000 0.280 0.000 0.870 57 D CB 2.591 43.509 40.800 0.198 0.000 1.251 57 D HN 0.653 nan 8.370 nan 0.000 0.460 58 G N 0.175 109.245 108.800 0.449 0.000 2.481 58 G HA2 0.587 4.549 3.960 0.003 0.000 0.315 58 G HA3 0.587 4.549 3.960 0.003 0.000 0.315 58 G C -1.030 173.958 174.900 0.148 0.000 1.231 58 G CA -0.631 44.675 45.100 0.344 0.000 0.968 58 G HN 0.304 nan 8.290 nan 0.000 0.482 59 K N 0.894 121.187 120.400 -0.178 0.000 2.513 59 K HA 0.555 4.877 4.320 0.003 0.000 0.251 59 K C -1.452 174.946 176.600 -0.336 0.000 0.939 59 K CA -0.592 55.412 56.287 -0.472 0.000 0.793 59 K CB 2.531 34.249 32.500 -1.303 0.000 1.241 59 K HN 0.302 nan 8.250 nan 0.000 0.431 60 V N 3.951 123.688 119.914 -0.294 0.000 2.398 60 V HA 0.177 4.299 4.120 0.003 0.000 0.286 60 V C -0.100 175.824 176.094 -0.284 0.000 1.026 60 V CA -0.451 61.633 62.300 -0.360 0.000 0.868 60 V CB 1.534 32.937 31.823 -0.701 0.000 0.982 60 V HN 0.863 nan 8.190 nan 0.000 0.443 61 D N 2.884 123.143 120.400 -0.236 0.000 2.367 61 D HA 0.184 4.826 4.640 0.003 0.000 0.207 61 D C 0.724 176.967 176.300 -0.095 0.000 1.034 61 D CA 0.294 54.206 54.000 -0.148 0.000 0.861 61 D CB 0.405 41.133 40.800 -0.119 0.000 0.943 61 D HN 0.376 nan 8.370 nan 0.000 0.515 62 L N 2.673 123.818 121.223 -0.129 0.000 2.467 62 L HA 0.142 4.484 4.340 0.003 0.000 0.270 62 L C -1.857 175.076 176.870 0.106 0.000 1.205 62 L CA -1.364 53.458 54.840 -0.029 0.000 0.828 62 L CB -0.071 41.949 42.059 -0.064 0.000 1.101 62 L HN -0.158 nan 8.230 nan 0.000 0.479 63 P HA 0.039 nan 4.420 nan 0.000 0.271 63 P C -0.721 176.662 177.300 0.138 0.000 1.216 63 P CA -0.194 62.964 63.100 0.097 0.000 0.776 63 P CB 0.913 32.641 31.700 0.046 0.000 0.881 64 V N 4.384 124.332 119.914 0.056 0.000 2.432 64 V HA 0.063 4.185 4.120 0.003 0.000 0.271 64 V C 1.529 177.574 176.094 -0.082 0.000 1.046 64 V CA 0.102 62.344 62.300 -0.095 0.000 0.945 64 V CB 1.129 32.855 31.823 -0.161 0.000 0.992 64 V HN 0.542 nan 8.190 nan 0.000 0.471 65 V N 1.872 121.724 119.914 -0.103 0.000 3.432 65 V HA 0.836 4.958 4.120 0.003 0.000 0.298 65 V C 0.524 176.571 176.094 -0.078 0.000 1.464 65 V CA 0.709 62.971 62.300 -0.063 0.000 1.046 65 V CB 0.080 31.884 31.823 -0.031 0.000 0.887 65 V HN 1.006 nan 8.190 nan 0.000 0.441 66 G N 0.120 108.846 108.800 -0.122 0.000 2.340 66 G HA2 0.577 4.538 3.960 0.003 0.000 0.299 66 G HA3 0.577 4.538 3.960 0.003 0.000 0.299 66 G C -1.087 173.724 174.900 -0.150 0.000 1.291 66 G CA 0.125 45.161 45.100 -0.108 0.000 0.841 66 G HN 1.281 nan 8.290 nan 0.000 0.500 67 S N -1.590 114.039 115.700 -0.118 0.000 2.550 67 S HA 0.792 5.264 4.470 0.003 0.000 0.270 67 S C -1.948 172.596 174.600 -0.094 0.000 1.145 67 S CA -0.747 57.373 58.200 -0.132 0.000 0.852 67 S CB 2.136 65.262 63.200 -0.124 0.000 1.119 67 S HN 1.780 nan 8.310 nan 0.000 0.465 68 L N 1.808 122.973 121.223 -0.096 0.000 2.476 68 L HA 0.555 4.897 4.340 0.003 0.000 0.269 68 L C -0.714 176.124 176.870 -0.054 0.000 0.965 68 L CA 0.331 55.133 54.840 -0.064 0.000 0.845 68 L CB 1.188 43.214 42.059 -0.056 0.000 1.259 68 L HN 0.930 nan 8.230 nan 0.000 0.403 69 D N 4.511 124.890 120.400 -0.034 0.000 2.737 69 D HA -0.220 4.422 4.640 0.003 0.000 0.233 69 D C 1.041 177.325 176.300 -0.027 0.000 1.155 69 D CA 1.574 55.562 54.000 -0.020 0.000 0.667 69 D CB -0.721 40.078 40.800 -0.001 0.000 1.060 69 D HN 1.265 nan 8.370 nan 0.000 0.427 70 G N -0.177 108.595 108.800 -0.045 0.000 2.176 70 G HA2 -0.297 3.665 3.960 0.003 0.000 0.232 70 G HA3 -0.297 3.665 3.960 0.003 0.000 0.232 70 G C 0.147 175.001 174.900 -0.077 0.000 0.986 70 G CA 0.723 45.793 45.100 -0.049 0.000 0.643 70 G HN 0.713 nan 8.290 nan 0.000 0.522 71 Q N 0.044 119.775 119.800 -0.114 0.000 2.416 71 Q HA 0.797 5.138 4.340 0.003 0.000 0.279 71 Q C -0.348 175.513 176.000 -0.232 0.000 1.101 71 Q CA -0.583 55.116 55.803 -0.174 0.000 0.830 71 Q CB 1.651 30.247 28.738 -0.237 0.000 1.402 71 Q HN 0.136 nan 8.270 nan 0.000 0.445 72 S N 1.044 116.544 115.700 -0.334 0.000 2.580 72 S HA 0.344 4.815 4.470 0.003 0.000 0.274 72 S C 0.055 174.338 174.600 -0.529 0.000 1.329 72 S CA -0.541 57.340 58.200 -0.532 0.000 1.036 72 S CB 0.164 62.784 63.200 -0.966 0.000 0.919 72 S HN 0.435 nan 8.310 nan 0.000 0.515 73 I N 3.108 123.434 120.570 -0.407 0.000 2.325 73 I HA 0.265 4.437 4.170 0.003 0.000 0.291 73 I C -0.923 175.004 176.117 -0.316 0.000 1.019 73 I CA -0.407 60.732 61.300 -0.268 0.000 1.302 73 I CB 0.365 38.286 38.000 -0.132 0.000 1.401 73 I HN 0.535 nan 8.210 nan 0.000 0.485 74 Y N 3.858 124.123 120.300 -0.059 0.000 2.342 74 Y HA 0.564 5.115 4.550 0.003 0.000 0.334 74 Y C 0.908 176.791 175.900 -0.028 0.000 1.067 74 Y CA -0.622 57.450 58.100 -0.046 0.000 1.128 74 Y CB 1.729 40.158 38.460 -0.051 0.000 1.200 74 Y HN 0.569 nan 8.280 nan 0.000 0.464 75 G N 2.443 111.320 108.800 0.129 0.000 2.377 75 G HA2 0.475 4.437 3.960 0.003 0.000 0.299 75 G HA3 0.475 4.437 3.960 0.003 0.000 0.299 75 G C -0.013 174.918 174.900 0.052 0.000 1.150 75 G CA -0.417 44.721 45.100 0.062 0.000 0.847 75 G HN 0.778 nan 8.290 nan 0.000 0.501 76 L N 0.642 121.883 121.223 0.029 0.000 2.588 76 L HA 0.305 4.647 4.340 0.003 0.000 0.194 76 L C 1.652 178.517 176.870 -0.008 0.000 1.070 76 L CA 0.771 55.613 54.840 0.003 0.000 0.852 76 L CB 0.378 42.428 42.059 -0.015 0.000 1.199 76 L HN 0.725 nan 8.230 nan 0.000 0.486 77 T N -5.564 108.987 114.554 -0.004 0.000 2.669 77 T HA 0.114 4.466 4.350 0.003 0.000 0.283 77 T C 0.364 175.069 174.700 0.007 0.000 1.019 77 T CA -0.136 61.965 62.100 0.002 0.000 1.039 77 T CB 2.023 70.895 68.868 0.008 0.000 1.374 77 T HN -0.191 nan 8.240 nan 0.000 0.523 78 E N -0.384 119.825 120.200 0.016 0.000 2.216 78 E HA 0.003 4.355 4.350 0.003 0.000 0.192 78 E C 1.643 178.248 176.600 0.008 0.000 0.988 78 E CA 1.246 57.655 56.400 0.015 0.000 0.834 78 E CB -0.513 29.201 29.700 0.024 0.000 0.772 78 E HN 0.727 nan 8.360 nan 0.000 0.479 79 E N -0.544 119.661 120.200 0.008 0.000 2.122 79 E HA 0.099 4.451 4.350 0.003 0.000 0.190 79 E C 0.182 176.701 176.600 -0.135 0.000 0.977 79 E CA 0.477 56.842 56.400 -0.059 0.000 0.820 79 E CB 0.529 30.211 29.700 -0.030 0.000 0.770 79 E HN 0.210 nan 8.360 nan 0.000 0.462 80 V N 0.132 120.001 119.914 -0.075 0.000 2.588 80 V HA 0.756 4.877 4.120 0.003 0.000 0.304 80 V C 0.291 176.388 176.094 0.004 0.000 1.042 80 V CA -0.485 61.782 62.300 -0.055 0.000 0.877 80 V CB 1.700 33.507 31.823 -0.026 0.000 0.996 80 V HN 0.201 nan 8.190 nan 0.000 0.425 81 G N 3.324 112.140 108.800 0.026 0.000 3.105 81 G HA2 0.870 4.831 3.960 0.003 0.000 0.277 81 G HA3 0.870 4.831 3.960 0.003 0.000 0.277 81 G C -1.677 173.274 174.900 0.084 0.000 1.375 81 G CA -0.765 44.367 45.100 0.054 0.000 0.962 81 G HN 0.565 nan 8.290 nan 0.000 0.541 82 L N -0.367 120.919 121.223 0.104 0.000 2.422 82 L HA 0.510 4.851 4.340 0.003 0.000 0.264 82 L C -0.745 176.182 176.870 0.095 0.000 0.984 82 L CA -0.717 54.192 54.840 0.115 0.000 0.819 82 L CB 2.461 44.605 42.059 0.142 0.000 1.330 82 L HN 0.254 nan 8.230 nan 0.000 0.410 83 L N 3.550 124.801 121.223 0.046 0.000 2.307 83 L HA 0.594 4.936 4.340 0.003 0.000 0.282 83 L C -0.641 176.143 176.870 -0.142 0.000 1.051 83 L CA -0.356 54.412 54.840 -0.120 0.000 0.804 83 L CB 1.450 43.413 42.059 -0.160 0.000 1.197 83 L HN 0.417 nan 8.230 nan 0.000 0.431 84 I N 1.526 121.902 120.570 -0.324 0.000 2.545 84 I HA 0.403 4.575 4.170 0.003 0.000 0.292 84 I C -0.960 174.951 176.117 -0.343 0.000 1.040 84 I CA -0.452 60.760 61.300 -0.146 0.000 1.068 84 I CB 2.189 40.144 38.000 -0.075 0.000 1.251 84 I HN 0.461 nan 8.210 nan 0.000 0.424 85 W N 6.268 127.586 121.300 0.030 0.000 2.736 85 W HA 0.660 5.321 4.660 0.003 0.000 0.335 85 W C -0.714 175.814 176.519 0.014 0.000 1.059 85 W CA -0.685 56.683 57.345 0.037 0.000 1.226 85 W CB 2.099 31.588 29.460 0.048 0.000 1.416 85 W HN 0.207 nan 8.180 nan 0.000 0.505 86 M N 1.650 121.376 119.600 0.211 0.000 2.518 86 M HA 0.768 5.250 4.480 0.003 0.000 0.300 86 M C 0.256 176.648 176.300 0.153 0.000 1.175 86 M CA -0.275 55.098 55.300 0.122 0.000 0.890 86 M CB 2.878 35.517 32.600 0.066 0.000 1.710 86 M HN 0.583 nan 8.290 nan 0.000 0.453 87 G N 0.402 109.271 108.800 0.115 0.000 2.356 87 G HA2 0.199 4.161 3.960 0.003 0.000 0.281 87 G HA3 0.199 4.161 3.960 0.003 0.000 0.281 87 G C -2.037 172.867 174.900 0.006 0.000 1.246 87 G CA -0.674 44.491 45.100 0.108 0.000 0.889 87 G HN 0.569 nan 8.290 nan 0.000 0.486 88 D N -0.592 119.701 120.400 -0.178 0.000 2.352 88 D HA 0.381 5.023 4.640 0.003 0.000 0.238 88 D C 2.041 178.173 176.300 -0.280 0.000 1.286 88 D CA 0.726 54.461 54.000 -0.441 0.000 0.923 88 D CB 0.756 40.961 40.800 -0.992 0.000 1.146 88 D HN 0.273 nan 8.370 nan 0.000 0.471 89 T N 0.623 115.010 114.554 -0.279 0.000 2.624 89 T HA -0.188 4.164 4.350 0.003 0.000 0.268 89 T C 0.588 175.087 174.700 -0.335 0.000 1.041 89 T CA 1.251 63.198 62.100 -0.254 0.000 1.159 89 T CB -0.213 68.531 68.868 -0.208 0.000 0.863 89 T HN 0.313 nan 8.240 nan 0.000 0.434 90 K N 0.865 121.101 120.400 -0.274 0.000 2.368 90 K HA 0.135 4.456 4.320 0.003 0.000 0.282 90 K C 0.518 177.010 176.600 -0.180 0.000 1.035 90 K CA -0.086 56.068 56.287 -0.222 0.000 0.973 90 K CB 0.398 32.810 32.500 -0.145 0.000 0.957 90 K HN 0.346 nan 8.250 nan 0.000 0.474 91 Y N 0.852 121.092 120.300 -0.100 0.000 2.274 91 Y HA -0.273 4.278 4.550 0.003 0.000 0.290 91 Y C 2.613 178.437 175.900 -0.128 0.000 1.145 91 Y CA 1.569 59.603 58.100 -0.111 0.000 1.203 91 Y CB 0.146 38.531 38.460 -0.126 0.000 0.984 91 Y HN 0.688 nan 8.280 nan 0.000 0.533 92 S N 0.135 115.855 115.700 0.033 0.000 2.481 92 S HA -0.090 4.381 4.470 0.003 0.000 0.231 92 S C 1.565 176.159 174.600 -0.011 0.000 0.996 92 S CA 0.391 58.578 58.200 -0.022 0.000 0.942 92 S CB -0.180 63.003 63.200 -0.028 0.000 0.768 92 S HN 0.359 nan 8.310 nan 0.000 0.520 93 R N 1.591 122.084 120.500 -0.012 0.000 2.313 93 R HA 0.183 4.524 4.340 0.003 0.000 0.199 93 R C 1.144 177.484 176.300 0.066 0.000 0.958 93 R CA 0.408 56.513 56.100 0.009 0.000 1.047 93 R CB -0.811 29.454 30.300 -0.058 0.000 0.955 93 R HN 0.487 nan 8.270 nan 0.000 0.481 94 G N 1.320 110.172 108.800 0.088 0.000 2.353 94 G HA2 0.021 3.982 3.960 0.003 0.000 0.239 94 G HA3 0.021 3.982 3.960 0.003 0.000 0.239 94 G C -0.371 174.721 174.900 0.320 0.000 1.295 94 G CA 0.058 45.281 45.100 0.206 0.000 0.884 94 G HN -0.008 nan 8.290 nan 0.000 0.537 95 T N 1.568 116.305 114.554 0.306 0.000 2.767 95 T HA 0.537 4.889 4.350 0.003 0.000 0.284 95 T C 0.688 175.501 174.700 0.188 0.000 0.973 95 T CA 0.025 62.276 62.100 0.252 0.000 0.996 95 T CB 1.480 70.451 68.868 0.171 0.000 0.927 95 T HN 0.871 nan 8.240 nan 0.000 0.456 96 A N 5.413 128.278 122.820 0.075 0.000 2.520 96 A HA 0.455 4.777 4.320 0.003 0.000 0.245 96 A C 0.449 177.918 177.584 -0.193 0.000 1.072 96 A CA -0.258 51.555 52.037 -0.373 0.000 0.761 96 A CB -0.092 18.729 19.000 -0.300 0.000 1.004 96 A HN 0.680 nan 8.150 nan 0.000 0.499 97 M N 1.963 121.434 119.600 -0.215 0.000 2.277 97 M HA 0.432 4.913 4.480 0.003 0.000 0.350 97 M C 0.021 176.340 176.300 0.032 0.000 1.180 97 M CA 0.162 55.451 55.300 -0.019 0.000 1.103 97 M CB 1.039 33.657 32.600 0.030 0.000 1.577 97 M HN 0.619 nan 8.290 nan 0.000 0.459 98 S N 0.498 116.228 115.700 0.051 0.000 2.548 98 S HA 0.851 5.323 4.470 0.003 0.000 0.286 98 S C 0.148 174.788 174.600 0.066 0.000 1.098 98 S CA -0.020 58.175 58.200 -0.009 0.000 0.930 98 S CB 2.061 65.227 63.200 -0.057 0.000 1.070 98 S HN 1.128 nan 8.310 nan 0.000 0.480 99 G N 2.665 111.478 108.800 0.022 0.000 2.641 99 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 99 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 99 G C -0.266 174.719 174.900 0.141 0.000 1.315 99 G CA 0.334 45.469 45.100 0.059 0.000 0.907 99 G HN 0.785 nan 8.290 nan 0.000 0.572 100 N N -0.317 118.415 118.700 0.054 0.000 2.241 100 N HA 0.403 5.144 4.740 0.003 0.000 0.238 100 N C -0.007 175.452 175.510 -0.085 0.000 1.244 100 N CA 0.236 53.279 53.050 -0.010 0.000 0.880 100 N CB 1.042 39.524 38.487 -0.008 0.000 1.179 100 N HN 0.464 nan 8.380 nan 0.000 0.513 101 S N -0.244 115.430 115.700 -0.044 0.000 2.713 101 S HA 0.321 4.793 4.470 0.003 0.000 0.283 101 S C -0.443 174.137 174.600 -0.032 0.000 1.161 101 S CA -0.692 57.490 58.200 -0.029 0.000 0.999 101 S CB 0.916 64.147 63.200 0.051 0.000 1.039 101 S HN 0.203 nan 8.310 nan 0.000 0.548 102 W N 2.019 123.339 121.300 0.034 0.000 2.251 102 W HA 0.210 4.872 4.660 0.004 0.000 0.327 102 W C 0.597 177.138 176.519 0.036 0.000 1.361 102 W CA 0.128 57.496 57.345 0.039 0.000 1.234 102 W CB 0.395 29.877 29.460 0.035 0.000 1.212 102 W HN 0.396 nan 8.180 nan 0.000 0.557 103 E N 2.444 122.827 120.200 0.305 0.000 2.266 103 E HA 0.084 4.435 4.350 0.003 0.000 0.268 103 E C -0.835 175.878 176.600 0.188 0.000 0.879 103 E CA -1.311 55.202 56.400 0.189 0.000 0.762 103 E CB 1.491 31.265 29.700 0.123 0.000 1.199 103 E HN 0.247 nan 8.360 nan 0.000 0.422 104 N N 1.622 120.398 118.700 0.125 0.000 2.431 104 N HA 0.005 4.747 4.740 0.003 0.000 0.265 104 N C 0.433 176.020 175.510 0.129 0.000 1.184 104 N CA 0.142 53.253 53.050 0.102 0.000 0.943 104 N CB 0.616 39.126 38.487 0.038 0.000 1.080 104 N HN 0.339 nan 8.380 nan 0.000 0.477 105 V N 1.517 121.538 119.914 0.179 0.000 3.477 105 V HA 0.493 4.615 4.120 0.003 0.000 0.297 105 V C -0.256 176.018 176.094 0.300 0.000 1.433 105 V CA -0.213 62.212 62.300 0.208 0.000 1.052 105 V CB -0.711 31.234 31.823 0.204 0.000 0.895 105 V HN 0.389 nan 8.190 nan 0.000 0.438 106 F N 0.065 120.071 119.950 0.093 0.000 2.689 106 F HA 0.636 5.165 4.527 0.003 0.000 0.332 106 F C 0.830 176.670 175.800 0.067 0.000 1.209 106 F CA -0.729 57.325 58.000 0.090 0.000 1.028 106 F CB 1.740 40.814 39.000 0.123 0.000 1.291 106 F HN -0.126 nan 8.300 nan 0.000 0.500 107 S N 3.088 118.628 115.700 -0.267 0.000 2.400 107 S HA 0.318 4.790 4.470 0.003 0.000 0.232 107 S C 0.918 175.115 174.600 -0.672 0.000 1.025 107 S CA 1.186 59.151 58.200 -0.393 0.000 0.993 107 S CB -0.798 62.268 63.200 -0.224 0.000 0.808 107 S HN 1.526 nan 8.310 nan 0.000 0.478 108 G N 0.533 108.542 108.800 -1.317 0.000 2.541 108 G HA2 0.069 4.030 3.960 0.003 0.000 0.686 108 G HA3 0.069 4.030 3.960 0.003 0.000 0.686 108 G C -0.998 173.869 174.900 -0.056 0.000 1.286 108 G CA -0.479 44.127 45.100 -0.823 0.000 0.894 108 G HN 0.584 nan 8.290 nan 0.000 0.575 109 W N -1.808 119.520 121.300 0.048 0.000 2.988 109 W HA 0.687 5.348 4.660 0.003 0.000 0.355 109 W C -1.050 175.504 176.519 0.059 0.000 1.233 109 W CA -1.321 56.102 57.345 0.131 0.000 1.176 109 W CB 0.672 30.246 29.460 0.190 0.000 1.477 109 W HN 1.160 nan 8.180 nan 0.000 0.582 110 c N 2.314 120.835 118.600 -0.132 0.000 2.364 110 c HA 0.499 5.071 4.570 0.003 0.000 0.324 110 c C 0.716 174.506 174.090 -0.500 0.000 1.234 110 c CA -0.578 55.479 56.329 -0.453 0.000 1.417 110 c CB 0.692 43.044 42.510 -0.263 0.000 2.101 110 c HN 0.510 nan 8.230 nan 0.000 0.466 111 V N 3.771 123.200 119.914 -0.808 0.000 3.096 111 V HA 0.502 4.624 4.120 0.003 0.000 0.306 111 V C 1.095 177.088 176.094 -0.168 0.000 1.088 111 V CA 0.855 62.851 62.300 -0.507 0.000 1.129 111 V CB 1.111 32.659 31.823 -0.458 0.000 1.014 111 V HN 1.092 nan 8.190 nan 0.000 0.486 112 G N 3.363 112.143 108.800 -0.034 0.000 2.614 112 G HA2 0.376 4.338 3.960 0.003 0.000 0.239 112 G HA3 0.376 4.338 3.960 0.003 0.000 0.239 112 G C 0.988 175.874 174.900 -0.023 0.000 1.240 112 G CA 0.051 45.149 45.100 -0.004 0.000 0.842 112 G HN 1.476 nan 8.290 nan 0.000 0.584 113 A N 0.968 123.778 122.820 -0.017 0.000 2.070 113 A HA -0.043 4.279 4.320 0.003 0.000 0.220 113 A C 1.706 179.288 177.584 -0.003 0.000 1.159 113 A CA 1.207 53.234 52.037 -0.016 0.000 0.656 113 A CB -0.062 18.929 19.000 -0.014 0.000 0.800 113 A HN 0.587 nan 8.150 nan 0.000 0.453 114 N N -0.413 118.291 118.700 0.007 0.000 2.241 114 N HA 0.072 4.814 4.740 0.003 0.000 0.238 114 N C -0.386 175.138 175.510 0.023 0.000 1.244 114 N CA 0.768 53.827 53.050 0.015 0.000 0.880 114 N CB 0.971 39.468 38.487 0.016 0.000 1.179 114 N HN 0.579 nan 8.380 nan 0.000 0.513 115 T N -2.110 112.457 114.554 0.022 0.000 2.907 115 T HA 0.837 5.189 4.350 0.003 0.000 0.290 115 T C -0.552 174.163 174.700 0.024 0.000 1.066 115 T CA -0.876 61.245 62.100 0.034 0.000 1.012 115 T CB 2.659 71.557 68.868 0.051 0.000 1.184 115 T HN 0.009 nan 8.240 nan 0.000 0.522 116 A N 0.404 123.246 122.820 0.036 0.000 2.374 116 A HA 0.923 5.245 4.320 0.003 0.000 0.317 116 A C 0.034 177.595 177.584 -0.038 0.000 1.094 116 A CA -0.637 51.394 52.037 -0.011 0.000 0.765 116 A CB 1.732 20.802 19.000 0.117 0.000 1.268 116 A HN 1.086 nan 8.150 nan 0.000 0.438 117 S N -0.657 114.944 115.700 -0.166 0.000 3.070 117 S HA 0.861 5.332 4.470 0.003 0.000 0.320 117 S C -0.557 173.956 174.600 -0.144 0.000 1.215 117 S CA 0.326 58.511 58.200 -0.025 0.000 0.956 117 S CB 1.151 64.517 63.200 0.276 0.000 1.337 117 S HN 1.800 nan 8.310 nan 0.000 0.639 118 T N 0.345 114.963 114.554 0.108 0.000 2.896 118 T HA 0.718 5.070 4.350 0.003 0.000 0.297 118 T C -1.375 173.537 174.700 0.352 0.000 1.108 118 T CA -0.641 61.547 62.100 0.146 0.000 1.004 118 T CB 1.681 70.618 68.868 0.115 0.000 1.159 118 T HN 0.514 nan 8.240 nan 0.000 0.499 119 Q N 0.236 120.274 119.800 0.397 0.000 2.316 119 Q HA 0.723 5.065 4.340 0.003 0.000 0.264 119 Q C -0.177 176.090 176.000 0.446 0.000 0.987 119 Q CA -0.249 55.861 55.803 0.512 0.000 0.852 119 Q CB 1.395 30.484 28.738 0.585 0.000 1.287 119 Q HN 1.145 nan 8.270 nan 0.000 0.448 120 G N 1.993 110.969 108.800 0.293 0.000 3.209 120 G HA2 0.803 4.764 3.960 0.003 0.000 0.236 120 G HA3 0.803 4.764 3.960 0.003 0.000 0.236 120 G C -1.498 173.528 174.900 0.210 0.000 1.329 120 G CA -0.385 44.836 45.100 0.202 0.000 1.015 120 G HN 0.815 nan 8.290 nan 0.000 0.571 121 L N -2.554 118.745 121.223 0.128 0.000 2.838 121 L HA 0.869 5.211 4.340 0.003 0.000 0.266 121 L C -0.443 176.434 176.870 0.011 0.000 1.040 121 L CA -1.050 53.870 54.840 0.132 0.000 0.906 121 L CB 1.441 43.708 42.059 0.346 0.000 1.501 121 L HN 1.014 nan 8.230 nan 0.000 0.407 122 S N -0.533 115.148 115.700 -0.032 0.000 2.556 122 S HA 0.972 5.444 4.470 0.003 0.000 0.271 122 S C -1.292 173.286 174.600 -0.036 0.000 1.135 122 S CA -0.619 57.508 58.200 -0.121 0.000 0.858 122 S CB 1.942 64.870 63.200 -0.453 0.000 1.114 122 S HN 0.963 nan 8.310 nan 0.000 0.468 123 V N 1.982 121.903 119.914 0.011 0.000 2.709 123 V HA 0.771 4.892 4.120 0.003 0.000 0.308 123 V C -0.287 175.933 176.094 0.210 0.000 1.062 123 V CA -0.616 61.667 62.300 -0.028 0.000 0.901 123 V CB 1.878 33.445 31.823 -0.426 0.000 1.003 123 V HN 1.042 nan 8.190 nan 0.000 0.425 124 R N 2.831 123.471 120.500 0.232 0.000 2.584 124 R HA 0.837 5.178 4.340 0.003 0.000 0.276 124 R C -1.788 174.682 176.300 0.284 0.000 1.046 124 R CA -0.444 55.783 56.100 0.213 0.000 0.906 124 R CB 2.389 32.771 30.300 0.136 0.000 1.215 124 R HN 0.725 nan 8.270 nan 0.000 0.449 125 V N -0.218 119.803 119.914 0.179 0.000 2.962 125 V HA 0.809 4.930 4.120 0.003 0.000 0.313 125 V C -0.834 175.334 176.094 0.124 0.000 1.099 125 V CA -0.476 61.953 62.300 0.215 0.000 0.971 125 V CB 2.033 33.931 31.823 0.124 0.000 1.028 125 V HN 0.907 nan 8.190 nan 0.000 0.430 126 T N 1.091 115.760 114.554 0.192 0.000 2.841 126 T HA 0.740 5.092 4.350 0.003 0.000 0.285 126 T C -3.077 171.629 174.700 0.011 0.000 0.991 126 T CA -2.123 60.004 62.100 0.045 0.000 0.966 126 T CB 1.666 70.604 68.868 0.117 0.000 0.962 126 T HN 0.687 nan 8.240 nan 0.000 0.438 127 P HA 0.422 nan 4.420 nan 0.000 0.271 127 P C -0.935 176.380 177.300 0.026 0.000 1.218 127 P CA -0.517 62.524 63.100 -0.100 0.000 0.780 127 P CB 0.681 32.134 31.700 -0.412 0.000 0.901 128 V N 4.095 124.042 119.914 0.054 0.000 2.623 128 V HA 0.327 4.449 4.120 0.003 0.000 0.304 128 V C 0.125 176.264 176.094 0.076 0.000 1.054 128 V CA -0.546 61.816 62.300 0.104 0.000 0.882 128 V CB 1.763 33.620 31.823 0.057 0.000 1.002 128 V HN 0.374 nan 8.190 nan 0.000 0.424 129 I N 5.325 125.989 120.570 0.156 0.000 2.363 129 I HA 0.194 4.366 4.170 0.003 0.000 0.292 129 I C 1.036 177.168 176.117 0.026 0.000 1.075 129 I CA 0.080 61.388 61.300 0.013 0.000 1.333 129 I CB 0.952 38.971 38.000 0.030 0.000 1.415 129 I HN 0.606 nan 8.210 nan 0.000 0.502 130 L N 6.062 127.269 121.223 -0.027 0.000 2.202 130 L HA 0.112 4.454 4.340 0.003 0.000 0.205 130 L C 1.178 178.050 176.870 0.003 0.000 1.083 130 L CA 0.637 55.475 54.840 -0.002 0.000 0.790 130 L CB -0.491 41.561 42.059 -0.011 0.000 0.942 130 L HN 0.629 nan 8.230 nan 0.000 0.452 131 K N 0.640 121.032 120.400 -0.014 0.000 2.601 131 K HA 0.737 5.059 4.320 0.003 0.000 0.249 131 K C -0.305 176.318 176.600 0.039 0.000 0.966 131 K CA -0.324 55.974 56.287 0.019 0.000 0.827 131 K CB 0.467 32.984 32.500 0.029 0.000 1.178 131 K HN 0.085 nan 8.250 nan 0.000 0.437 132 R N 1.950 122.494 120.500 0.074 0.000 2.537 132 R HA 0.396 4.738 4.340 0.003 0.000 0.280 132 R C 0.234 176.654 176.300 0.200 0.000 1.058 132 R CA 0.160 56.359 56.100 0.165 0.000 1.057 132 R CB -0.135 30.238 30.300 0.122 0.000 0.973 132 R HN 0.863 nan 8.270 nan 0.000 0.438 133 N N -0.281 118.616 118.700 0.328 0.000 2.531 133 N HA 0.308 5.050 4.740 0.003 0.000 0.301 133 N C 0.670 176.225 175.510 0.076 0.000 1.310 133 N CA -0.053 53.111 53.050 0.190 0.000 0.949 133 N CB 1.525 40.129 38.487 0.195 0.000 1.111 133 N HN 0.451 nan 8.380 nan 0.000 0.565 134 S N -0.978 114.732 115.700 0.017 0.000 2.499 134 S HA 0.124 4.595 4.470 0.003 0.000 0.225 134 S C 1.963 176.528 174.600 -0.059 0.000 1.050 134 S CA 0.648 58.841 58.200 -0.012 0.000 0.928 134 S CB -0.422 62.775 63.200 -0.006 0.000 0.803 134 S HN 0.704 nan 8.310 nan 0.000 0.506 135 S N 1.526 117.163 115.700 -0.105 0.000 2.400 135 S HA 0.211 4.683 4.470 0.003 0.000 0.232 135 S C 1.574 176.036 174.600 -0.230 0.000 1.025 135 S CA 1.565 59.667 58.200 -0.163 0.000 0.993 135 S CB -0.735 62.347 63.200 -0.196 0.000 0.808 135 S HN 1.086 nan 8.310 nan 0.000 0.478 136 A N -0.709 121.917 122.820 -0.324 0.000 2.765 136 A HA -0.213 4.109 4.320 0.003 0.000 0.286 136 A C 0.543 177.913 177.584 -0.357 0.000 1.457 136 A CA 1.646 53.499 52.037 -0.306 0.000 0.899 136 A CB -1.674 17.276 19.000 -0.084 0.000 0.983 136 A HN 0.758 nan 8.150 nan 0.000 0.584 137 R N -1.618 118.559 120.500 -0.539 0.000 2.686 137 R HA 0.673 5.015 4.340 0.003 0.000 0.283 137 R C -1.733 174.251 176.300 -0.526 0.000 0.978 137 R CA -0.555 55.348 56.100 -0.329 0.000 0.897 137 R CB 1.163 31.381 30.300 -0.137 0.000 1.192 137 R HN 0.361 nan 8.270 nan 0.000 0.457 138 Y N 0.220 120.559 120.300 0.064 0.000 2.386 138 Y HA 0.340 4.891 4.550 0.001 0.000 0.334 138 Y C -0.239 175.694 175.900 0.055 0.000 1.002 138 Y CA -0.627 57.505 58.100 0.054 0.000 1.068 138 Y CB 2.629 41.128 38.460 0.064 0.000 1.203 138 Y HN 0.391 nan 8.280 nan 0.000 0.443 139 S N 1.837 117.622 115.700 0.141 0.000 2.608 139 S HA 0.802 5.274 4.470 0.003 0.000 0.291 139 S C -0.880 173.688 174.600 -0.052 0.000 1.146 139 S CA -0.726 57.502 58.200 0.046 0.000 1.043 139 S CB 1.749 64.958 63.200 0.016 0.000 1.037 139 S HN 0.358 nan 8.310 nan 0.000 0.520 140 V N 3.027 122.811 119.914 -0.216 0.000 2.760 140 V HA 0.413 4.534 4.120 0.003 0.000 0.309 140 V C -0.815 175.112 176.094 -0.279 0.000 1.077 140 V CA -0.800 61.292 62.300 -0.346 0.000 0.910 140 V CB 2.103 33.444 31.823 -0.804 0.000 1.008 140 V HN 0.737 nan 8.190 nan 0.000 0.424 141 Q N 1.818 121.514 119.800 -0.174 0.000 2.199 141 Q HA 0.407 4.749 4.340 0.003 0.000 0.232 141 Q C -0.162 175.775 176.000 -0.105 0.000 0.969 141 Q CA -0.815 54.922 55.803 -0.111 0.000 0.925 141 Q CB 0.919 29.619 28.738 -0.063 0.000 1.198 141 Q HN 0.615 nan 8.270 nan 0.000 0.494 142 K N 0.781 121.147 120.400 -0.056 0.000 2.453 142 K HA 0.063 4.385 4.320 0.003 0.000 0.280 142 K C -0.913 175.670 176.600 -0.029 0.000 1.045 142 K CA 0.698 56.968 56.287 -0.028 0.000 1.059 142 K CB 0.097 32.593 32.500 -0.007 0.000 0.901 142 K HN 0.420 nan 8.250 nan 0.000 0.475 143 T N 2.263 116.804 114.554 -0.022 0.000 2.916 143 T HA 0.110 4.462 4.350 0.003 0.000 0.298 143 T C -0.898 173.800 174.700 -0.004 0.000 1.031 143 T CA -0.799 61.288 62.100 -0.020 0.000 0.993 143 T CB 1.668 70.516 68.868 -0.033 0.000 1.045 143 T HN 0.515 nan 8.240 nan 0.000 0.454 144 S N 1.538 117.233 115.700 -0.009 0.000 2.549 144 S HA 0.286 4.757 4.470 0.003 0.000 0.283 144 S C 1.086 175.678 174.600 -0.013 0.000 1.320 144 S CA -0.514 57.683 58.200 -0.004 0.000 1.058 144 S CB -0.123 63.068 63.200 -0.015 0.000 0.882 144 S HN 0.574 nan 8.310 nan 0.000 0.498 145 I N 3.879 124.454 120.570 0.008 0.000 2.556 145 I HA 0.358 4.529 4.170 0.003 0.000 0.251 145 I C 1.501 177.572 176.117 -0.078 0.000 1.105 145 I CA 0.711 61.990 61.300 -0.036 0.000 1.436 145 I CB -0.233 37.772 38.000 0.007 0.000 1.139 145 I HN 0.851 nan 8.210 nan 0.000 0.438 146 G N -0.598 108.202 108.800 0.001 0.000 2.441 146 G HA2 0.288 4.250 3.960 0.003 0.000 0.222 146 G HA3 0.288 4.250 3.960 0.003 0.000 0.222 146 G C -1.311 173.654 174.900 0.109 0.000 1.254 146 G CA -0.239 44.839 45.100 -0.036 0.000 0.959 146 G HN 0.077 nan 8.290 nan 0.000 0.474 147 S N -1.188 114.577 115.700 0.107 0.000 2.625 147 S HA 0.780 5.252 4.470 0.003 0.000 0.271 147 S C -1.218 173.645 174.600 0.438 0.000 1.161 147 S CA -0.551 57.823 58.200 0.289 0.000 0.820 147 S CB 1.866 65.190 63.200 0.206 0.000 1.137 147 S HN 0.738 nan 8.310 nan 0.000 0.470 148 I N 1.871 122.825 120.570 0.639 0.000 2.533 148 I HA 0.515 4.687 4.170 0.003 0.000 0.290 148 I C -0.496 175.984 176.117 0.605 0.000 1.056 148 I CA -0.694 61.005 61.300 0.664 0.000 1.057 148 I CB 2.104 40.492 38.000 0.645 0.000 1.240 148 I HN 0.628 nan 8.210 nan 0.000 0.423 149 R N 5.856 126.629 120.500 0.456 0.000 2.740 149 R HA 0.757 5.099 4.340 0.003 0.000 0.282 149 R C -0.790 175.534 176.300 0.039 0.000 0.969 149 R CA -0.973 55.236 56.100 0.181 0.000 0.918 149 R CB 1.932 32.111 30.300 -0.202 0.000 1.175 149 R HN 0.622 nan 8.270 nan 0.000 0.464 150 M N 1.167 120.642 119.600 -0.208 0.000 2.243 150 M HA 0.323 4.804 4.480 0.003 0.000 0.341 150 M C -0.227 175.934 176.300 -0.231 0.000 1.130 150 M CA -0.035 55.000 55.300 -0.441 0.000 1.162 150 M CB 1.056 32.983 32.600 -1.121 0.000 1.497 150 M HN 0.674 nan 8.290 nan 0.000 0.456 151 R N 3.341 123.761 120.500 -0.132 0.000 2.407 151 R HA 0.511 4.852 4.340 0.003 0.000 0.298 151 R C -2.973 173.309 176.300 -0.030 0.000 1.166 151 R CA -1.644 54.404 56.100 -0.086 0.000 1.006 151 R CB 1.125 31.386 30.300 -0.064 0.000 1.145 151 R HN 0.466 nan 8.270 nan 0.000 0.538 152 P HA 0.032 nan 4.420 nan 0.000 0.268 152 P C -1.335 175.901 177.300 -0.108 0.000 1.208 152 P CA 0.336 63.310 63.100 -0.209 0.000 0.777 152 P CB 0.278 31.832 31.700 -0.245 0.000 0.875 153 Y N -0.828 119.263 120.300 -0.348 0.000 2.829 153 Y HA 0.507 5.059 4.550 0.003 0.000 0.322 153 Y C 0.444 176.181 175.900 -0.272 0.000 1.357 153 Y CA -1.397 56.549 58.100 -0.258 0.000 1.081 153 Y CB 0.217 38.559 38.460 -0.196 0.000 1.339 153 Y HN 0.309 nan 8.280 nan 0.000 0.469 154 N N -0.234 118.444 118.700 -0.037 0.000 2.741 154 N HA -0.142 4.600 4.740 0.003 0.000 0.251 154 N C 0.723 176.128 175.510 -0.174 0.000 1.112 154 N CA 2.245 55.219 53.050 -0.127 0.000 0.750 154 N CB -1.296 37.028 38.487 -0.272 0.000 1.119 154 N HN 1.918 nan 8.380 nan 0.000 0.561 155 G N -3.044 105.663 108.800 -0.155 0.000 2.176 155 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 155 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 155 G C 0.257 175.034 174.900 -0.205 0.000 0.979 155 G CA 0.412 45.423 45.100 -0.148 0.000 0.641 155 G HN 0.697 nan 8.290 nan 0.000 0.530 156 S N -0.304 115.184 115.700 -0.354 0.000 2.576 156 S HA 0.543 5.015 4.470 0.003 0.000 0.272 156 S C 0.457 174.882 174.600 -0.291 0.000 1.352 156 S CA 0.793 58.697 58.200 -0.494 0.000 1.021 156 S CB 1.591 64.068 63.200 -1.205 0.000 0.887 156 S HN 1.033 nan 8.310 nan 0.000 0.542 157 S N 0.066 115.704 115.700 -0.103 0.000 2.536 157 S HA 0.590 5.062 4.470 0.003 0.000 0.287 157 S C 0.553 175.267 174.600 0.191 0.000 1.101 157 S CA -0.362 57.852 58.200 0.023 0.000 0.950 157 S CB 1.322 64.535 63.200 0.022 0.000 1.056 157 S HN 0.768 nan 8.310 nan 0.000 0.481 158 A N 3.502 126.399 122.820 0.129 0.000 2.119 158 A HA 0.451 4.773 4.320 0.003 0.000 0.217 158 A C 1.659 179.293 177.584 0.084 0.000 1.153 158 A CA 1.248 53.361 52.037 0.126 0.000 0.692 158 A CB -1.595 17.439 19.000 0.057 0.000 0.799 158 A HN 2.001 nan 8.150 nan 0.000 0.458 159 G N -0.125 108.713 108.800 0.063 0.000 2.651 159 G HA2 -0.370 3.591 3.960 0.003 0.000 0.315 159 G HA3 -0.370 3.591 3.960 0.003 0.000 0.315 159 G C 0.967 175.887 174.900 0.033 0.000 1.258 159 G CA 1.627 46.753 45.100 0.044 0.000 1.002 159 G HN 1.634 nan 8.290 nan 0.000 0.551 160 S N -0.519 115.202 115.700 0.034 0.000 2.574 160 S HA 0.559 5.031 4.470 0.003 0.000 0.242 160 S C 0.515 175.138 174.600 0.039 0.000 0.982 160 S CA 0.521 58.737 58.200 0.027 0.000 0.977 160 S CB 0.564 63.776 63.200 0.020 0.000 0.814 160 S HN 1.070 nan 8.310 nan 0.000 0.464 161 V N 2.757 122.707 119.914 0.061 0.000 2.655 161 V HA 0.097 4.219 4.120 0.003 0.000 0.300 161 V C 0.804 176.949 176.094 0.084 0.000 1.044 161 V CA -0.228 62.131 62.300 0.099 0.000 1.095 161 V CB 0.776 32.684 31.823 0.143 0.000 0.952 161 V HN 0.678 nan 8.190 nan 0.000 0.485 162 Q N 2.748 122.574 119.800 0.043 0.000 2.263 162 Q HA -0.025 4.316 4.340 0.003 0.000 0.289 162 Q C 1.101 177.144 176.000 0.071 0.000 1.061 162 Q CA 0.731 56.479 55.803 -0.091 0.000 0.927 162 Q CB 0.827 29.293 28.738 -0.453 0.000 1.154 162 Q HN 1.017 nan 8.270 nan 0.000 0.378 163 T N -0.518 114.075 114.554 0.065 0.000 3.015 163 T HA 0.155 4.507 4.350 0.003 0.000 0.250 163 T C 0.320 175.183 174.700 0.272 0.000 1.057 163 T CA 0.256 62.450 62.100 0.158 0.000 1.066 163 T CB 0.462 69.332 68.868 0.003 0.000 0.959 163 T HN 0.468 nan 8.240 nan 0.000 0.488 164 T N 2.556 117.189 114.554 0.132 0.000 2.863 164 T HA 0.697 5.049 4.350 0.003 0.000 0.285 164 T C -0.695 174.041 174.700 0.060 0.000 1.009 164 T CA -0.625 61.582 62.100 0.177 0.000 0.989 164 T CB 2.064 71.027 68.868 0.158 0.000 1.004 164 T HN 0.449 nan 8.240 nan 0.000 0.455 165 V N 0.596 120.585 119.914 0.125 0.000 2.962 165 V HA 0.788 4.910 4.120 0.003 0.000 0.313 165 V C -1.104 174.851 176.094 -0.232 0.000 1.099 165 V CA -1.057 61.190 62.300 -0.090 0.000 0.971 165 V CB 2.315 34.069 31.823 -0.115 0.000 1.028 165 V HN 0.791 nan 8.190 nan 0.000 0.430 166 N N 1.445 119.867 118.700 -0.463 0.000 2.362 166 N HA 0.735 5.477 4.740 0.003 0.000 0.299 166 N C -1.540 173.481 175.510 -0.813 0.000 1.170 166 N CA -0.190 52.608 53.050 -0.420 0.000 0.825 166 N CB 2.176 40.556 38.487 -0.179 0.000 1.299 166 N HN 0.719 nan 8.380 nan 0.000 0.502 167 F N -0.368 119.553 119.950 -0.048 0.000 2.556 167 F HA 0.416 4.945 4.527 0.003 0.000 0.314 167 F C 0.481 176.255 175.800 -0.044 0.000 1.106 167 F CA -0.808 57.152 58.000 -0.066 0.000 0.911 167 F CB 2.054 41.031 39.000 -0.038 0.000 1.190 167 F HN 0.196 nan 8.300 nan 0.000 0.448 168 S N 2.862 118.631 115.700 0.116 0.000 2.502 168 S HA 0.605 5.077 4.470 0.003 0.000 0.304 168 S C -1.247 173.416 174.600 0.106 0.000 1.097 168 S CA -0.585 57.660 58.200 0.075 0.000 1.045 168 S CB 1.005 64.221 63.200 0.026 0.000 1.019 168 S HN 0.617 nan 8.310 nan 0.000 0.481 169 L N 5.522 126.799 121.223 0.091 0.000 2.361 169 L HA 0.425 4.766 4.340 0.003 0.000 0.278 169 L C 0.156 177.085 176.870 0.098 0.000 1.113 169 L CA 0.122 55.032 54.840 0.117 0.000 0.849 169 L CB 0.104 42.223 42.059 0.099 0.000 1.155 169 L HN 0.631 nan 8.230 nan 0.000 0.452 170 N N 6.423 125.210 118.700 0.144 0.000 2.453 170 N HA 0.200 4.941 4.740 0.003 0.000 0.253 170 N C -2.426 173.152 175.510 0.115 0.000 1.252 170 N CA -1.249 51.877 53.050 0.128 0.000 0.917 170 N CB 0.256 38.838 38.487 0.158 0.000 1.117 170 N HN 0.450 nan 8.380 nan 0.000 0.442 171 P HA 0.184 nan 4.420 nan 0.000 0.272 171 P C -0.967 176.396 177.300 0.104 0.000 1.223 171 P CA 0.025 63.107 63.100 -0.029 0.000 0.784 171 P CB 0.346 32.035 31.700 -0.018 0.000 0.923 172 F N -1.937 118.072 119.950 0.099 0.000 2.685 172 F HA 0.747 5.276 4.527 0.002 0.000 0.315 172 F C -1.207 174.664 175.800 0.119 0.000 1.126 172 F CA -1.111 56.976 58.000 0.145 0.000 0.950 172 F CB 0.647 39.818 39.000 0.284 0.000 1.360 172 F HN 0.084 nan 8.300 nan 0.000 0.469 173 T N 2.723 117.586 114.554 0.515 0.000 2.841 173 T HA 0.651 5.003 4.350 0.003 0.000 0.283 173 T C -0.783 174.153 174.700 0.394 0.000 1.000 173 T CA -0.551 61.768 62.100 0.365 0.000 0.977 173 T CB 1.470 70.443 68.868 0.174 0.000 0.979 173 T HN 0.612 nan 8.240 nan 0.000 0.446 174 L N 3.583 125.018 121.223 0.353 0.000 2.295 174 L HA 0.533 4.875 4.340 0.003 0.000 0.285 174 L C 0.439 177.481 176.870 0.286 0.000 1.035 174 L CA -0.956 54.034 54.840 0.250 0.000 0.806 174 L CB 1.006 43.130 42.059 0.108 0.000 1.214 174 L HN 0.549 nan 8.230 nan 0.000 0.426 175 N N 0.000 118.871 118.700 0.285 0.000 1.763 175 N HA 0.000 4.742 4.740 0.003 0.000 0.220 175 N CA 0.000 53.181 53.050 0.218 0.000 0.885 175 N CB 0.000 38.576 38.487 0.148 0.000 1.341 175 N HN 0.000 nan 8.380 nan 0.000 0.667