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 3nt3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SELIKENMHM KLYMEGTVNN HHFKCTSEGE GKPYEGTQTM RIKVVEGGPL DATA SEQUENCE PFAFDILATS FXXXSYTFIN HTQGIPDFFK QSFPEGFTWE RVTTYEDGGV DATA SEQUENCE LTATQDTSLQ DGCLIYNVKI RGVNFTSNGP VMQKKTLGWE AGTEMLYPAD DATA SEQUENCE GGLEGRSDDA LKLVGGGHLI CNLKSTYRSK KPAKNLKVPG VYYVDRRLER DATA SEQUENCE IKEADKETYV EQHEVAVARY CDLPSKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 E N 0.456 120.675 120.200 0.031 0.000 2.285 3 E HA 0.175 4.526 4.350 0.001 0.000 0.194 3 E C 1.398 178.012 176.600 0.024 0.000 0.997 3 E CA 0.931 57.346 56.400 0.024 0.000 0.845 3 E CB -0.255 29.457 29.700 0.020 0.000 0.782 3 E HN 0.565 nan 8.360 nan 0.000 0.491 4 L N 0.117 121.358 121.223 0.030 0.000 2.084 4 L HA 0.044 4.384 4.340 0.001 0.000 0.202 4 L C 0.554 177.381 176.870 -0.073 0.000 1.074 4 L CA 0.332 55.170 54.840 -0.003 0.000 0.757 4 L CB 0.121 42.205 42.059 0.042 0.000 0.918 4 L HN 0.094 nan 8.230 nan 0.000 0.444 5 I N 1.566 122.110 120.570 -0.044 0.000 2.287 5 I HA 0.176 4.346 4.170 0.001 0.000 0.290 5 I C 0.174 176.358 176.117 0.111 0.000 1.069 5 I CA -0.079 61.168 61.300 -0.089 0.000 1.237 5 I CB 0.514 38.412 38.000 -0.171 0.000 1.418 5 I HN 0.162 nan 8.210 nan 0.000 0.481 6 K N 4.259 124.701 120.400 0.069 0.000 2.127 6 K HA 0.261 4.582 4.320 0.001 0.000 0.240 6 K C 0.971 177.702 176.600 0.219 0.000 1.024 6 K CA -0.611 55.755 56.287 0.131 0.000 0.918 6 K CB 1.239 33.783 32.500 0.072 0.000 1.108 6 K HN 0.372 nan 8.250 nan 0.000 0.485 7 E N 0.562 120.871 120.200 0.183 0.000 2.110 7 E HA -0.126 4.224 4.350 0.001 0.000 0.193 7 E C -0.073 176.631 176.600 0.173 0.000 0.988 7 E CA 0.981 57.508 56.400 0.211 0.000 0.804 7 E CB 0.095 29.861 29.700 0.110 0.000 0.745 7 E HN 0.319 nan 8.360 nan 0.000 0.458 8 N N 0.346 119.126 118.700 0.133 0.000 2.362 8 N HA 0.279 5.020 4.740 0.001 0.000 0.298 8 N C -0.715 174.878 175.510 0.138 0.000 1.048 8 N CA -0.139 52.989 53.050 0.130 0.000 0.858 8 N CB 1.637 40.196 38.487 0.120 0.000 1.218 8 N HN -0.072 nan 8.380 nan 0.000 0.488 9 M N 1.508 121.208 119.600 0.166 0.000 2.446 9 M HA 0.295 4.776 4.480 0.001 0.000 0.294 9 M C -0.831 175.586 176.300 0.195 0.000 1.158 9 M CA -0.519 54.895 55.300 0.190 0.000 0.899 9 M CB 1.626 34.267 32.600 0.068 0.000 1.687 9 M HN 0.465 nan 8.290 nan 0.000 0.455 10 H N 1.600 120.737 119.070 0.111 0.000 2.496 10 H HA 0.763 5.320 4.556 0.001 0.000 0.342 10 H C -0.636 174.712 175.328 0.035 0.000 1.170 10 H CA -0.032 56.053 56.048 0.062 0.000 1.274 10 H CB 1.440 31.214 29.762 0.020 0.000 1.538 10 H HN 0.524 nan 8.280 nan 0.000 0.542 11 M N 1.230 120.860 119.600 0.050 0.000 2.518 11 M HA 0.458 4.939 4.480 0.001 0.000 0.300 11 M C -0.981 175.233 176.300 -0.143 0.000 1.175 11 M CA -0.690 54.526 55.300 -0.141 0.000 0.890 11 M CB 2.531 34.967 32.600 -0.273 0.000 1.710 11 M HN 0.310 nan 8.290 nan 0.000 0.453 12 K N 2.285 122.554 120.400 -0.220 0.000 2.427 12 K HA 0.769 5.090 4.320 0.001 0.000 0.252 12 K C -1.833 174.607 176.600 -0.266 0.000 0.931 12 K CA -0.727 55.437 56.287 -0.204 0.000 0.793 12 K CB 3.265 35.683 32.500 -0.136 0.000 1.211 12 K HN 0.666 nan 8.250 nan 0.000 0.426 13 L N 2.386 123.438 121.223 -0.285 0.000 2.388 13 L HA 0.580 4.920 4.340 0.001 0.000 0.264 13 L C -1.848 174.795 176.870 -0.379 0.000 0.998 13 L CA -0.692 54.078 54.840 -0.117 0.000 0.817 13 L CB 1.393 43.589 42.059 0.230 0.000 1.338 13 L HN 0.580 nan 8.230 nan 0.000 0.414 14 Y N 4.883 125.276 120.300 0.155 0.000 2.361 14 Y HA 0.610 5.161 4.550 0.001 0.000 0.337 14 Y C -0.169 175.781 175.900 0.084 0.000 0.965 14 Y CA -0.580 57.590 58.100 0.117 0.000 1.091 14 Y CB 2.037 40.542 38.460 0.075 0.000 1.182 14 Y HN 0.499 nan 8.280 nan 0.000 0.450 15 M N 3.461 123.185 119.600 0.207 0.000 2.393 15 M HA 0.529 5.010 4.480 0.001 0.000 0.299 15 M C -1.712 174.608 176.300 0.034 0.000 1.103 15 M CA -0.368 54.985 55.300 0.088 0.000 0.910 15 M CB 2.381 35.012 32.600 0.051 0.000 1.659 15 M HN 0.868 nan 8.290 nan 0.000 0.445 16 E N 2.944 123.084 120.200 -0.099 0.000 2.293 16 E HA 0.834 5.185 4.350 0.001 0.000 0.270 16 E C -1.254 175.053 176.600 -0.487 0.000 0.879 16 E CA -0.694 55.528 56.400 -0.296 0.000 0.756 16 E CB 2.560 32.184 29.700 -0.128 0.000 1.208 16 E HN 0.940 nan 8.360 nan 0.000 0.428 17 G N 0.723 108.931 108.800 -0.988 0.000 2.489 17 G HA2 0.494 4.455 3.960 0.001 0.000 0.305 17 G HA3 0.494 4.455 3.960 0.001 0.000 0.305 17 G C -1.264 173.227 174.900 -0.682 0.000 1.311 17 G CA -0.180 44.492 45.100 -0.713 0.000 0.813 17 G HN 0.600 nan 8.290 nan 0.000 0.480 18 T N -2.734 111.733 114.554 -0.146 0.000 2.952 18 T HA 0.685 5.036 4.350 0.001 0.000 0.305 18 T C -1.336 173.454 174.700 0.149 0.000 1.064 18 T CA -0.704 61.459 62.100 0.105 0.000 1.008 18 T CB 1.853 70.779 68.868 0.097 0.000 1.078 18 T HN 1.015 nan 8.240 nan 0.000 0.459 19 V N 3.225 123.220 119.914 0.135 0.000 2.483 19 V HA 0.455 4.575 4.120 0.001 0.000 0.297 19 V C -0.068 175.978 176.094 -0.080 0.000 1.027 19 V CA -0.969 61.215 62.300 -0.194 0.000 0.855 19 V CB 1.131 32.356 31.823 -0.996 0.000 0.995 19 V HN 1.080 nan 8.190 nan 0.000 0.424 20 N N 4.171 122.876 118.700 0.008 0.000 2.716 20 N HA -0.212 4.529 4.740 0.001 0.000 0.250 20 N C 0.667 176.246 175.510 0.116 0.000 1.033 20 N CA 1.177 54.276 53.050 0.081 0.000 0.727 20 N CB -1.132 37.396 38.487 0.068 0.000 0.950 20 N HN 0.847 nan 8.380 nan 0.000 0.541 21 N N -1.589 117.182 118.700 0.119 0.000 2.708 21 N HA -0.286 4.455 4.740 0.001 0.000 0.251 21 N C -0.627 174.994 175.510 0.185 0.000 1.123 21 N CA 1.349 54.475 53.050 0.128 0.000 0.739 21 N CB -1.315 37.226 38.487 0.091 0.000 1.113 21 N HN 0.835 nan 8.380 nan 0.000 0.561 22 H N 0.384 119.562 119.070 0.179 0.000 2.597 22 H HA 0.259 4.816 4.556 0.001 0.000 0.303 22 H C 0.227 175.778 175.328 0.372 0.000 1.057 22 H CA -0.585 55.624 56.048 0.269 0.000 1.261 22 H CB 0.400 30.355 29.762 0.321 0.000 1.397 22 H HN 0.224 nan 8.280 nan 0.000 0.461 23 H N 6.088 125.099 119.070 -0.099 0.000 2.629 23 H HA 0.233 4.790 4.556 0.001 0.000 0.357 23 H C -0.988 174.430 175.328 0.150 0.000 1.121 23 H CA 0.048 56.083 56.048 -0.021 0.000 1.406 23 H CB 0.466 30.165 29.762 -0.105 0.000 1.456 23 H HN 0.644 nan 8.280 nan 0.000 0.579 24 F N 0.917 120.483 119.950 -0.640 0.000 2.713 24 F HA 0.578 5.105 4.527 0.001 0.000 0.311 24 F C -1.910 173.641 175.800 -0.416 0.000 1.141 24 F CA -1.183 56.612 58.000 -0.343 0.000 0.939 24 F CB 1.385 40.422 39.000 0.063 0.000 1.325 24 F HN 0.304 nan 8.300 nan 0.000 0.453 25 K N 1.373 121.793 120.400 0.034 0.000 2.464 25 K HA 0.745 5.066 4.320 0.001 0.000 0.253 25 K C -1.854 174.931 176.600 0.308 0.000 0.933 25 K CA -0.698 55.641 56.287 0.088 0.000 0.801 25 K CB 2.427 34.972 32.500 0.076 0.000 1.271 25 K HN 0.854 nan 8.250 nan 0.000 0.430 26 C N 0.964 120.468 119.300 0.340 0.000 2.707 26 C HA 0.696 5.157 4.460 0.001 0.000 0.313 26 C C 0.035 175.201 174.990 0.293 0.000 1.209 26 C CA -0.608 58.632 59.018 0.370 0.000 1.635 26 C CB 1.650 29.729 27.740 0.563 0.000 2.206 26 C HN 0.919 nan 8.230 nan 0.000 0.485 27 T N -0.458 114.238 114.554 0.236 0.000 2.907 27 T HA 0.888 5.238 4.350 0.001 0.000 0.292 27 T C -0.629 174.142 174.700 0.118 0.000 1.043 27 T CA -0.379 61.793 62.100 0.120 0.000 1.003 27 T CB 1.706 70.606 68.868 0.053 0.000 1.084 27 T HN 1.102 nan 8.240 nan 0.000 0.483 28 S N 0.420 116.144 115.700 0.039 0.000 2.579 28 S HA 0.816 5.286 4.470 0.001 0.000 0.272 28 S C -1.618 172.961 174.600 -0.034 0.000 1.141 28 S CA -1.001 57.217 58.200 0.030 0.000 0.843 28 S CB 1.965 65.217 63.200 0.088 0.000 1.122 28 S HN 1.169 nan 8.310 nan 0.000 0.468 29 E N 0.095 120.281 120.200 -0.023 0.000 2.383 29 E HA 0.898 5.249 4.350 0.001 0.000 0.275 29 E C -0.042 176.539 176.600 -0.031 0.000 0.918 29 E CA -0.812 55.571 56.400 -0.028 0.000 0.764 29 E CB 1.309 31.009 29.700 0.001 0.000 1.252 29 E HN 1.145 nan 8.360 nan 0.000 0.449 30 G N 0.212 108.985 108.800 -0.045 0.000 2.494 30 G HA2 0.597 4.557 3.960 0.001 0.000 0.308 30 G HA3 0.597 4.557 3.960 0.001 0.000 0.308 30 G C -1.613 173.184 174.900 -0.171 0.000 1.263 30 G CA -0.440 44.601 45.100 -0.098 0.000 0.840 30 G HN 0.836 nan 8.290 nan 0.000 0.479 31 E N -1.134 118.903 120.200 -0.273 0.000 2.416 31 E HA 0.692 5.043 4.350 0.001 0.000 0.280 31 E C -0.388 176.013 176.600 -0.332 0.000 1.055 31 E CA -0.324 55.855 56.400 -0.369 0.000 0.825 31 E CB 1.403 30.748 29.700 -0.591 0.000 1.312 31 E HN 1.846 nan 8.360 nan 0.000 0.452 32 G N 0.244 108.955 108.800 -0.149 0.000 2.554 32 G HA2 0.488 4.448 3.960 0.001 0.000 0.306 32 G HA3 0.488 4.448 3.960 0.001 0.000 0.306 32 G C -1.515 173.564 174.900 0.299 0.000 1.320 32 G CA -0.855 44.222 45.100 -0.038 0.000 0.800 32 G HN 0.215 nan 8.290 nan 0.000 0.481 33 K N 1.136 121.723 120.400 0.311 0.000 2.530 33 K HA 0.354 4.675 4.320 0.001 0.000 0.230 33 K C -2.203 174.529 176.600 0.220 0.000 1.002 33 K CA -1.836 54.592 56.287 0.234 0.000 1.014 33 K CB 2.352 34.947 32.500 0.158 0.000 1.286 33 K HN 0.054 nan 8.250 nan 0.000 0.480 34 P HA -0.080 nan 4.420 nan 0.000 0.222 34 P C 0.535 177.637 177.300 -0.330 0.000 1.147 34 P CA 1.061 63.967 63.100 -0.324 0.000 0.790 34 P CB 0.081 31.308 31.700 -0.787 0.000 0.780 35 Y N -0.890 119.434 120.300 0.040 0.000 2.482 35 Y HA 0.124 4.674 4.550 0.001 0.000 0.270 35 Y C 1.928 177.863 175.900 0.057 0.000 1.152 35 Y CA 0.406 58.535 58.100 0.047 0.000 1.292 35 Y CB -0.244 38.234 38.460 0.031 0.000 1.070 35 Y HN 0.030 nan 8.280 nan 0.000 0.528 36 E N -0.735 119.565 120.200 0.168 0.000 2.460 36 E HA 0.167 4.518 4.350 0.001 0.000 0.200 36 E C 1.387 178.040 176.600 0.089 0.000 1.011 36 E CA 0.434 56.907 56.400 0.122 0.000 0.912 36 E CB 0.412 30.182 29.700 0.117 0.000 0.953 36 E HN 0.416 nan 8.360 nan 0.000 0.494 37 G N 2.603 111.455 108.800 0.088 0.000 2.160 37 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 37 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 37 G C 0.298 175.222 174.900 0.040 0.000 1.022 37 G CA 0.695 45.834 45.100 0.064 0.000 0.741 37 G HN 0.323 nan 8.290 nan 0.000 0.508 38 T N -2.603 111.987 114.554 0.059 0.000 2.912 38 T HA 0.815 5.165 4.350 0.001 0.000 0.288 38 T C -0.575 174.024 174.700 -0.167 0.000 1.030 38 T CA 0.188 62.246 62.100 -0.069 0.000 1.020 38 T CB 2.529 71.419 68.868 0.038 0.000 1.056 38 T HN 1.429 nan 8.240 nan 0.000 0.480 39 Q N -0.041 119.494 119.800 -0.442 0.000 2.647 39 Q HA 0.605 4.946 4.340 0.001 0.000 0.283 39 Q C -1.800 173.930 176.000 -0.450 0.000 0.943 39 Q CA -1.062 54.438 55.803 -0.506 0.000 0.813 39 Q CB 1.457 29.710 28.738 -0.808 0.000 1.477 39 Q HN 0.592 nan 8.270 nan 0.000 0.393 40 T N 2.132 116.512 114.554 -0.290 0.000 2.861 40 T HA 0.665 5.016 4.350 0.001 0.000 0.287 40 T C -0.832 173.769 174.700 -0.165 0.000 1.003 40 T CA -0.680 61.331 62.100 -0.147 0.000 0.977 40 T CB 1.214 70.064 68.868 -0.030 0.000 0.996 40 T HN 0.462 nan 8.240 nan 0.000 0.448 41 M N 2.568 122.089 119.600 -0.133 0.000 2.395 41 M HA 0.472 4.952 4.480 0.001 0.000 0.307 41 M C -0.546 175.654 176.300 -0.166 0.000 1.091 41 M CA -0.566 54.658 55.300 -0.126 0.000 0.919 41 M CB 2.436 34.980 32.600 -0.094 0.000 1.662 41 M HN 0.438 nan 8.290 nan 0.000 0.440 42 R N 2.976 123.395 120.500 -0.136 0.000 2.265 42 R HA 0.742 5.082 4.340 0.001 0.000 0.328 42 R C -0.885 175.300 176.300 -0.192 0.000 0.969 42 R CA -0.364 55.628 56.100 -0.179 0.000 0.832 42 R CB 1.392 31.712 30.300 0.033 0.000 1.139 42 R HN 0.594 nan 8.270 nan 0.000 0.457 43 I N 2.643 122.971 120.570 -0.403 0.000 2.474 43 I HA 0.365 4.536 4.170 0.001 0.000 0.294 43 I C -0.308 175.705 176.117 -0.173 0.000 1.005 43 I CA -0.803 60.327 61.300 -0.282 0.000 1.113 43 I CB 2.012 39.726 38.000 -0.477 0.000 1.289 43 I HN 0.307 nan 8.210 nan 0.000 0.436 44 K N 4.859 125.285 120.400 0.045 0.000 2.345 44 K HA 0.554 4.875 4.320 0.001 0.000 0.255 44 K C -1.156 175.548 176.600 0.174 0.000 0.934 44 K CA -0.801 55.564 56.287 0.130 0.000 0.801 44 K CB 2.708 35.304 32.500 0.160 0.000 1.137 44 K HN 0.257 nan 8.250 nan 0.000 0.424 45 V N 4.119 124.133 119.914 0.166 0.000 2.427 45 V HA -0.003 4.118 4.120 0.001 0.000 0.268 45 V C 1.113 177.307 176.094 0.166 0.000 1.046 45 V CA -0.125 62.295 62.300 0.200 0.000 0.970 45 V CB 0.781 32.698 31.823 0.157 0.000 1.001 45 V HN 0.756 nan 8.190 nan 0.000 0.476 46 V N 1.482 121.505 119.914 0.183 0.000 3.565 46 V HA 0.407 4.528 4.120 0.001 0.000 0.260 46 V C 0.528 176.708 176.094 0.144 0.000 1.231 46 V CA 0.436 62.825 62.300 0.149 0.000 1.100 46 V CB -0.156 31.755 31.823 0.146 0.000 0.807 46 V HN 0.809 nan 8.190 nan 0.000 0.454 47 E N 0.139 120.440 120.200 0.168 0.000 2.292 47 E HA 0.590 4.941 4.350 0.001 0.000 0.272 47 E C 0.443 177.166 176.600 0.204 0.000 0.881 47 E CA -0.438 56.062 56.400 0.167 0.000 0.754 47 E CB 1.766 31.571 29.700 0.175 0.000 1.201 47 E HN 0.348 nan 8.360 nan 0.000 0.425 48 G N 1.881 110.805 108.800 0.207 0.000 2.159 48 G HA2 -0.233 3.728 3.960 0.001 0.000 0.256 48 G HA3 -0.233 3.728 3.960 0.001 0.000 0.256 48 G C 0.406 175.521 174.900 0.358 0.000 0.977 48 G CA -0.137 45.143 45.100 0.301 0.000 0.652 48 G HN 0.744 nan 8.290 nan 0.000 0.531 49 G N 0.133 109.047 108.800 0.189 0.000 2.451 49 G HA2 0.719 4.680 3.960 0.001 0.000 0.303 49 G HA3 0.719 4.680 3.960 0.001 0.000 0.303 49 G C -1.324 173.612 174.900 0.060 0.000 1.166 49 G CA -0.567 44.585 45.100 0.087 0.000 0.884 49 G HN 0.286 nan 8.290 nan 0.000 0.514 50 P HA 0.199 nan 4.420 nan 0.000 0.271 50 P C -0.093 177.102 177.300 -0.175 0.000 1.218 50 P CA -0.321 62.736 63.100 -0.071 0.000 0.780 50 P CB 0.984 32.638 31.700 -0.077 0.000 0.901 51 L N 4.338 125.368 121.223 -0.323 0.000 2.453 51 L HA 0.128 4.468 4.340 0.001 0.000 0.272 51 L C -1.352 175.119 176.870 -0.666 0.000 1.182 51 L CA -1.356 53.062 54.840 -0.702 0.000 0.858 51 L CB -0.049 41.307 42.059 -1.173 0.000 1.120 51 L HN 0.300 nan 8.230 nan 0.000 0.474 52 P HA 0.131 nan 4.420 nan 0.000 0.228 52 P C -0.995 176.232 177.300 -0.121 0.000 1.764 52 P CA 0.087 62.999 63.100 -0.314 0.000 0.929 52 P CB -0.436 31.126 31.700 -0.229 0.000 1.675 53 F N -3.336 116.482 119.950 -0.219 0.000 2.773 53 F HA 0.727 5.254 4.527 0.001 0.000 0.314 53 F C -1.122 174.578 175.800 -0.168 0.000 1.160 53 F CA -2.225 55.651 58.000 -0.208 0.000 0.920 53 F CB 0.334 39.163 39.000 -0.285 0.000 1.323 53 F HN -0.158 nan 8.300 nan 0.000 0.457 54 A N 1.550 124.433 122.820 0.106 0.000 2.522 54 A HA 0.241 4.561 4.320 0.001 0.000 0.256 54 A C 0.536 178.199 177.584 0.131 0.000 1.086 54 A CA -0.144 51.927 52.037 0.056 0.000 0.763 54 A CB -0.650 18.364 19.000 0.023 0.000 1.024 54 A HN 0.979 nan 8.150 nan 0.000 0.502 55 F N 2.050 121.956 119.950 -0.073 0.000 2.202 55 F HA -0.208 4.320 4.527 0.001 0.000 0.301 55 F C 1.583 177.462 175.800 0.131 0.000 1.082 55 F CA 2.240 60.227 58.000 -0.022 0.000 1.313 55 F CB 0.123 39.072 39.000 -0.086 0.000 1.024 55 F HN 0.711 nan 8.300 nan 0.000 0.495 56 D N 0.930 121.512 120.400 0.304 0.000 2.203 56 D HA -0.251 4.390 4.640 0.001 0.000 0.199 56 D C 2.232 178.823 176.300 0.485 0.000 0.997 56 D CA 1.968 56.170 54.000 0.338 0.000 0.863 56 D CB -0.580 40.229 40.800 0.016 0.000 0.928 56 D HN 0.609 nan 8.370 nan 0.000 0.458 57 I N -2.252 118.504 120.570 0.309 0.000 2.916 57 I HA -0.102 4.069 4.170 0.001 0.000 0.267 57 I C 1.725 178.001 176.117 0.265 0.000 1.263 57 I CA 0.859 62.386 61.300 0.378 0.000 1.471 57 I CB -0.213 37.854 38.000 0.111 0.000 1.089 57 I HN -0.097 nan 8.210 nan 0.000 0.468 58 L N 0.836 122.120 121.223 0.101 0.000 2.554 58 L HA 0.304 4.645 4.340 0.001 0.000 0.225 58 L C 2.852 179.819 176.870 0.163 0.000 1.104 58 L CA 0.509 55.355 54.840 0.009 0.000 0.866 58 L CB -0.381 41.520 42.059 -0.264 0.000 1.047 58 L HN 0.268 nan 8.230 nan 0.000 0.468 59 A N 0.783 123.778 122.820 0.292 0.000 1.940 59 A HA -0.202 4.119 4.320 0.001 0.000 0.219 59 A C 2.264 180.016 177.584 0.281 0.000 1.176 59 A CA 2.286 54.580 52.037 0.428 0.000 0.631 59 A CB -0.831 18.471 19.000 0.504 0.000 0.814 59 A HN 0.467 nan 8.150 nan 0.000 0.446 60 T N -3.406 111.179 114.554 0.050 0.000 3.194 60 T HA 0.157 4.508 4.350 0.001 0.000 0.251 60 T C 1.199 175.858 174.700 -0.069 0.000 1.132 60 T CA 0.995 63.009 62.100 -0.143 0.000 1.028 60 T CB 0.094 68.722 68.868 -0.401 0.000 0.976 60 T HN 0.210 nan 8.240 nan 0.000 0.535 61 S N 0.065 115.808 115.700 0.072 0.000 2.524 61 S HA 0.401 4.872 4.470 0.001 0.000 0.215 61 S C 0.078 174.722 174.600 0.073 0.000 0.986 61 S CA -0.634 57.670 58.200 0.173 0.000 0.911 61 S CB -0.102 63.172 63.200 0.123 0.000 0.805 61 S HN 0.483 nan 8.310 nan 0.000 0.501 67 Y N 0.867 121.143 120.300 -0.041 0.000 2.509 67 Y HA -0.014 4.537 4.550 0.001 0.000 0.293 67 Y C 2.584 178.372 175.900 -0.186 0.000 1.133 67 Y CA 1.339 59.179 58.100 -0.433 0.000 1.283 67 Y CB 0.034 37.646 38.460 -1.412 0.000 1.001 67 Y HN 0.485 nan 8.280 nan 0.000 0.555 68 T N -0.274 114.464 114.554 0.307 0.000 2.881 68 T HA -0.161 4.189 4.350 0.001 0.000 0.270 68 T C 0.427 175.012 174.700 -0.192 0.000 1.068 68 T CA 1.054 63.235 62.100 0.135 0.000 1.131 68 T CB -0.445 68.496 68.868 0.120 0.000 0.871 68 T HN 0.137 nan 8.240 nan 0.000 0.479 69 F N 1.335 121.303 119.950 0.031 0.000 2.894 69 F HA 0.451 4.979 4.527 0.001 0.000 0.310 69 F C 0.118 175.876 175.800 -0.071 0.000 1.204 69 F CA -0.694 57.281 58.000 -0.042 0.000 1.290 69 F CB -0.458 38.516 39.000 -0.044 0.000 1.317 69 F HN 0.025 nan 8.300 nan 0.000 0.545 70 I N 0.717 121.330 120.570 0.072 0.000 2.378 70 I HA 0.187 4.358 4.170 0.001 0.000 0.291 70 I C 0.038 176.196 176.117 0.068 0.000 0.992 70 I CA -1.038 60.280 61.300 0.030 0.000 1.154 70 I CB 1.320 39.319 38.000 -0.001 0.000 1.315 70 I HN 0.008 nan 8.210 nan 0.000 0.448 71 N N 5.305 124.010 118.700 0.009 0.000 2.400 71 N HA -0.000 4.741 4.740 0.001 0.000 0.267 71 N C -0.534 174.963 175.510 -0.020 0.000 1.208 71 N CA 0.109 53.183 53.050 0.041 0.000 0.951 71 N CB 0.004 38.516 38.487 0.041 0.000 1.227 71 N HN 0.380 nan 8.380 nan 0.000 0.488 72 H N 1.340 120.419 119.070 0.016 0.000 3.008 72 H HA 0.124 4.681 4.556 0.001 0.000 0.268 72 H C 0.499 175.802 175.328 -0.041 0.000 1.323 72 H CA -0.138 55.887 56.048 -0.037 0.000 1.401 72 H CB 0.013 29.737 29.762 -0.062 0.000 1.556 72 H HN 0.492 nan 8.280 nan 0.000 0.502 73 T N 0.169 114.709 114.554 -0.024 0.000 2.828 73 T HA 0.079 4.430 4.350 0.001 0.000 0.290 73 T C 0.636 175.323 174.700 -0.021 0.000 1.019 73 T CA -0.869 61.229 62.100 -0.004 0.000 1.031 73 T CB 0.803 69.666 68.868 -0.008 0.000 1.001 73 T HN 0.811 nan 8.240 nan 0.000 0.531 74 Q N -0.096 119.724 119.800 0.034 0.000 2.480 74 Q HA -0.214 4.127 4.340 0.001 0.000 0.265 74 Q C 1.070 177.129 176.000 0.100 0.000 1.072 74 Q CA 0.806 56.658 55.803 0.082 0.000 1.018 74 Q CB -2.217 26.606 28.738 0.142 0.000 1.433 74 Q HN 1.735 nan 8.270 nan 0.000 0.513 75 G N -0.229 108.607 108.800 0.059 0.000 2.155 75 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 75 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 75 G C 0.276 175.199 174.900 0.040 0.000 0.983 75 G CA 0.206 45.341 45.100 0.059 0.000 0.676 75 G HN 0.491 nan 8.290 nan 0.000 0.528 76 I N 2.152 122.702 120.570 -0.033 0.000 2.828 76 I HA 0.096 4.267 4.170 0.001 0.000 0.292 76 I C -1.430 174.615 176.117 -0.121 0.000 1.206 76 I CA -1.183 60.029 61.300 -0.146 0.000 1.420 76 I CB 0.476 38.203 38.000 -0.454 0.000 1.368 76 I HN -0.060 nan 8.210 nan 0.000 0.556 77 P HA -0.045 nan 4.420 nan 0.000 0.264 77 P C -0.682 176.487 177.300 -0.219 0.000 1.193 77 P CA 0.061 63.097 63.100 -0.106 0.000 0.763 77 P CB 0.380 32.049 31.700 -0.052 0.000 0.810 78 D N 3.068 123.313 120.400 -0.259 0.000 2.485 78 D HA 0.073 4.713 4.640 0.001 0.000 0.221 78 D C 0.598 176.702 176.300 -0.327 0.000 1.112 78 D CA -0.562 53.141 54.000 -0.495 0.000 0.911 78 D CB -0.133 40.411 40.800 -0.426 0.000 1.019 78 D HN 0.177 nan 8.370 nan 0.000 0.516 79 F N 3.303 122.903 119.950 -0.583 0.000 2.161 79 F HA -0.158 4.370 4.527 0.001 0.000 0.300 79 F C 1.094 176.439 175.800 -0.758 0.000 1.089 79 F CA 1.513 59.100 58.000 -0.688 0.000 1.282 79 F CB -0.040 38.397 39.000 -0.939 0.000 1.010 79 F HN 0.296 nan 8.300 nan 0.000 0.485 80 F N 0.432 120.212 119.950 -0.283 0.000 2.118 80 F HA -0.050 4.478 4.527 0.001 0.000 0.293 80 F C 2.357 178.105 175.800 -0.087 0.000 1.102 80 F CA 1.284 59.015 58.000 -0.449 0.000 1.247 80 F CB -0.834 37.913 39.000 -0.423 0.000 1.017 80 F HN -0.291 nan 8.300 nan 0.000 0.475 81 K N 0.233 120.732 120.400 0.164 0.000 2.097 81 K HA -0.175 4.146 4.320 0.001 0.000 0.205 81 K C 1.951 178.676 176.600 0.209 0.000 1.050 81 K CA 1.263 57.712 56.287 0.270 0.000 0.938 81 K CB -0.353 32.202 32.500 0.092 0.000 0.718 81 K HN 0.382 nan 8.250 nan 0.000 0.442 82 Q N 0.337 120.128 119.800 -0.015 0.000 2.291 82 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 82 Q C 1.988 177.912 176.000 -0.127 0.000 0.976 82 Q CA 1.515 57.276 55.803 -0.071 0.000 0.875 82 Q CB -0.007 28.634 28.738 -0.163 0.000 0.927 82 Q HN 0.326 nan 8.270 nan 0.000 0.450 83 S N -0.541 115.010 115.700 -0.248 0.000 2.522 83 S HA -0.008 4.462 4.470 0.001 0.000 0.227 83 S C 0.377 174.778 174.600 -0.333 0.000 0.986 83 S CA -0.200 57.782 58.200 -0.364 0.000 0.929 83 S CB -0.143 62.781 63.200 -0.461 0.000 0.769 83 S HN 0.092 nan 8.310 nan 0.000 0.529 84 F N 2.794 122.765 119.950 0.034 0.000 2.418 84 F HA 0.365 4.892 4.527 0.001 0.000 0.341 84 F C -0.980 174.830 175.800 0.016 0.000 1.120 84 F CA -2.162 55.865 58.000 0.045 0.000 1.232 84 F CB 0.625 39.663 39.000 0.064 0.000 1.175 84 F HN -0.029 nan 8.300 nan 0.000 0.569 85 P HA -0.026 nan 4.420 nan 0.000 0.240 85 P C 0.556 177.955 177.300 0.166 0.000 1.190 85 P CA 0.883 64.134 63.100 0.252 0.000 0.781 85 P CB 0.262 32.047 31.700 0.142 0.000 0.931 86 E N 0.360 120.575 120.200 0.025 0.000 2.106 86 E HA 0.141 4.492 4.350 0.001 0.000 0.192 86 E C 1.399 177.933 176.600 -0.110 0.000 0.984 86 E CA 1.261 57.640 56.400 -0.034 0.000 0.806 86 E CB -0.702 28.960 29.700 -0.062 0.000 0.750 86 E HN 0.309 nan 8.360 nan 0.000 0.458 87 G N -0.402 108.193 108.800 -0.342 0.000 2.660 87 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 87 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 87 G C -0.502 174.249 174.900 -0.248 0.000 1.345 87 G CA -0.438 44.337 45.100 -0.542 0.000 0.877 87 G HN 0.384 nan 8.290 nan 0.000 0.549 88 F N -2.367 117.467 119.950 -0.192 0.000 2.741 88 F HA 0.873 5.401 4.527 0.002 0.000 0.313 88 F C 0.009 175.844 175.800 0.059 0.000 1.153 88 F CA -0.353 57.611 58.000 -0.060 0.000 0.931 88 F CB 1.317 40.307 39.000 -0.017 0.000 1.335 88 F HN 1.245 nan 8.300 nan 0.000 0.460 89 T N -0.845 113.895 114.554 0.310 0.000 2.932 89 T HA 0.705 5.056 4.350 0.001 0.000 0.289 89 T C -1.265 173.722 174.700 0.479 0.000 1.039 89 T CA -0.587 61.631 62.100 0.196 0.000 1.024 89 T CB 2.040 70.940 68.868 0.053 0.000 1.090 89 T HN 1.164 nan 8.240 nan 0.000 0.496 90 W N 1.510 122.955 121.300 0.242 0.000 2.864 90 W HA 0.770 5.431 4.660 0.002 0.000 0.343 90 W C -1.115 175.433 176.519 0.047 0.000 1.109 90 W CA -1.057 56.402 57.345 0.190 0.000 1.192 90 W CB 1.260 30.913 29.460 0.321 0.000 1.426 90 W HN 1.031 nan 8.180 nan 0.000 0.529 91 E N 2.003 122.394 120.200 0.319 0.000 2.383 91 E HA 0.737 5.088 4.350 0.001 0.000 0.275 91 E C -1.758 174.981 176.600 0.232 0.000 0.918 91 E CA -1.152 55.349 56.400 0.170 0.000 0.764 91 E CB 3.421 33.131 29.700 0.017 0.000 1.252 91 E HN 0.593 nan 8.360 nan 0.000 0.449 92 R N 1.333 121.970 120.500 0.228 0.000 2.643 92 R HA 0.472 4.813 4.340 0.001 0.000 0.269 92 R C -2.164 174.203 176.300 0.112 0.000 1.037 92 R CA -0.787 55.413 56.100 0.167 0.000 0.894 92 R CB 2.586 33.047 30.300 0.269 0.000 1.238 92 R HN 0.433 nan 8.270 nan 0.000 0.459 93 V N 3.051 123.000 119.914 0.057 0.000 2.448 93 V HA 0.551 4.672 4.120 0.001 0.000 0.295 93 V C -1.059 175.058 176.094 0.037 0.000 1.025 93 V CA -0.066 62.266 62.300 0.054 0.000 0.859 93 V CB 1.963 33.804 31.823 0.029 0.000 0.988 93 V HN 0.853 nan 8.190 nan 0.000 0.431 94 T N 5.077 119.671 114.554 0.066 0.000 2.770 94 T HA 0.438 4.789 4.350 0.001 0.000 0.283 94 T C -0.227 174.486 174.700 0.023 0.000 0.988 94 T CA -0.187 61.922 62.100 0.015 0.000 0.957 94 T CB 1.041 69.945 68.868 0.060 0.000 0.930 94 T HN 0.770 nan 8.240 nan 0.000 0.443 95 T N 4.072 118.586 114.554 -0.067 0.000 2.788 95 T HA 0.375 4.726 4.350 0.001 0.000 0.296 95 T C -0.532 174.104 174.700 -0.106 0.000 1.009 95 T CA -0.484 61.593 62.100 -0.038 0.000 0.949 95 T CB 0.043 68.892 68.868 -0.031 0.000 0.946 95 T HN 0.377 nan 8.240 nan 0.000 0.453 96 Y N 1.738 122.016 120.300 -0.036 0.000 2.359 96 Y HA 0.131 4.682 4.550 0.002 0.000 0.330 96 Y C 1.830 177.714 175.900 -0.027 0.000 1.143 96 Y CA -0.426 57.673 58.100 -0.002 0.000 1.318 96 Y CB 0.622 39.074 38.460 -0.013 0.000 1.234 96 Y HN 0.689 nan 8.280 nan 0.000 0.522 97 E N 0.899 121.172 120.200 0.121 0.000 2.338 97 E HA -0.167 4.183 4.350 0.001 0.000 0.197 97 E C 0.599 177.239 176.600 0.065 0.000 1.007 97 E CA 1.084 57.525 56.400 0.068 0.000 0.849 97 E CB 0.078 29.813 29.700 0.059 0.000 0.774 97 E HN 0.695 nan 8.360 nan 0.000 0.506 98 D N -1.123 119.333 120.400 0.095 0.000 2.358 98 D HA 0.055 4.695 4.640 0.001 0.000 0.224 98 D C 1.177 177.474 176.300 -0.004 0.000 1.123 98 D CA 0.600 54.630 54.000 0.050 0.000 0.833 98 D CB 0.629 41.467 40.800 0.064 0.000 0.946 98 D HN 0.184 nan 8.370 nan 0.000 0.505 99 G N -0.543 108.237 108.800 -0.032 0.000 2.612 99 G HA2 -0.143 3.817 3.960 0.001 0.000 0.200 99 G HA3 -0.143 3.817 3.960 0.001 0.000 0.200 99 G C 0.756 175.495 174.900 -0.268 0.000 1.053 99 G CA -0.165 44.869 45.100 -0.110 0.000 0.707 99 G HN 0.710 nan 8.290 nan 0.000 0.497 100 G N 0.278 108.736 108.800 -0.571 0.000 2.321 100 G HA2 0.508 4.469 3.960 0.001 0.000 0.237 100 G HA3 0.508 4.469 3.960 0.001 0.000 0.237 100 G C -0.196 174.281 174.900 -0.705 0.000 1.282 100 G CA 0.861 45.056 45.100 -1.508 0.000 0.886 100 G HN 1.164 nan 8.290 nan 0.000 0.528 101 V N 3.631 123.248 119.914 -0.494 0.000 2.531 101 V HA 0.501 4.622 4.120 0.001 0.000 0.301 101 V C -0.111 176.074 176.094 0.151 0.000 1.034 101 V CA -0.711 61.555 62.300 -0.056 0.000 0.865 101 V CB 1.709 33.513 31.823 -0.031 0.000 0.995 101 V HN 0.700 nan 8.190 nan 0.000 0.424 102 L N 5.192 126.568 121.223 0.255 0.000 2.372 102 L HA 0.745 5.086 4.340 0.001 0.000 0.274 102 L C 0.214 177.194 176.870 0.184 0.000 0.988 102 L CA 0.014 55.027 54.840 0.288 0.000 0.833 102 L CB 2.105 44.408 42.059 0.406 0.000 1.236 102 L HN 0.870 nan 8.230 nan 0.000 0.410 103 T N 1.960 116.595 114.554 0.135 0.000 2.902 103 T HA 0.900 5.250 4.350 0.001 0.000 0.283 103 T C -0.307 174.447 174.700 0.090 0.000 1.009 103 T CA -0.481 61.678 62.100 0.097 0.000 1.051 103 T CB 1.895 70.797 68.868 0.057 0.000 0.999 103 T HN 0.769 nan 8.240 nan 0.000 0.474 104 A N 2.247 125.121 122.820 0.089 0.000 2.455 104 A HA 0.830 5.151 4.320 0.001 0.000 0.300 104 A C -0.035 177.483 177.584 -0.110 0.000 1.040 104 A CA -0.950 51.102 52.037 0.026 0.000 0.697 104 A CB 1.569 20.675 19.000 0.178 0.000 1.265 104 A HN 1.305 nan 8.150 nan 0.000 0.407 105 T N -0.347 114.049 114.554 -0.263 0.000 2.893 105 T HA 0.776 5.127 4.350 0.001 0.000 0.293 105 T C -0.886 173.474 174.700 -0.567 0.000 1.027 105 T CA -0.681 61.205 62.100 -0.357 0.000 0.988 105 T CB 1.940 70.694 68.868 -0.189 0.000 1.043 105 T HN 0.766 nan 8.240 nan 0.000 0.461 106 Q N 1.524 120.876 119.800 -0.747 0.000 2.315 106 Q HA 0.282 4.623 4.340 0.001 0.000 0.273 106 Q C -2.092 173.628 176.000 -0.466 0.000 1.053 106 Q CA -0.447 54.886 55.803 -0.783 0.000 0.817 106 Q CB 2.786 30.552 28.738 -1.620 0.000 1.326 106 Q HN 0.960 nan 8.270 nan 0.000 0.423 107 D N 2.050 122.291 120.400 -0.265 0.000 2.278 107 D HA 0.401 5.042 4.640 0.001 0.000 0.245 107 D C -1.149 175.082 176.300 -0.115 0.000 1.052 107 D CA -0.108 53.794 54.000 -0.164 0.000 0.834 107 D CB 1.504 42.251 40.800 -0.089 0.000 1.194 107 D HN 0.373 nan 8.370 nan 0.000 0.481 108 T N 2.254 116.671 114.554 -0.229 0.000 2.770 108 T HA 0.411 4.761 4.350 0.001 0.000 0.283 108 T C -0.145 174.504 174.700 -0.085 0.000 0.988 108 T CA -0.572 61.423 62.100 -0.175 0.000 0.957 108 T CB 1.132 69.559 68.868 -0.735 0.000 0.930 108 T HN 0.435 nan 8.240 nan 0.000 0.443 109 S N 2.927 118.713 115.700 0.144 0.000 2.667 109 S HA 0.843 5.314 4.470 0.001 0.000 0.292 109 S C -1.287 173.482 174.600 0.282 0.000 1.126 109 S CA -1.031 57.276 58.200 0.178 0.000 0.881 109 S CB 1.643 64.906 63.200 0.104 0.000 1.132 109 S HN 0.472 nan 8.310 nan 0.000 0.492 110 L N 1.120 122.505 121.223 0.271 0.000 2.349 110 L HA 0.582 4.922 4.340 0.001 0.000 0.278 110 L C -1.210 175.727 176.870 0.110 0.000 0.996 110 L CA -0.095 54.850 54.840 0.174 0.000 0.825 110 L CB 1.375 43.537 42.059 0.171 0.000 1.243 110 L HN 0.876 nan 8.230 nan 0.000 0.412 111 Q N 4.321 124.165 119.800 0.073 0.000 2.290 111 Q HA 0.374 4.715 4.340 0.001 0.000 0.269 111 Q C -1.060 174.962 176.000 0.038 0.000 1.016 111 Q CA -0.753 55.085 55.803 0.057 0.000 0.754 111 Q CB 1.837 30.612 28.738 0.062 0.000 1.247 111 Q HN 0.653 nan 8.270 nan 0.000 0.451 112 D N 1.834 122.252 120.400 0.030 0.000 2.701 112 D HA -0.217 4.423 4.640 0.001 0.000 0.235 112 D C 0.854 177.160 176.300 0.011 0.000 1.155 112 D CA 1.810 55.821 54.000 0.018 0.000 0.649 112 D CB -1.065 39.745 40.800 0.015 0.000 1.050 112 D HN 1.151 nan 8.370 nan 0.000 0.425 113 G N -1.241 107.566 108.800 0.011 0.000 2.184 113 G HA2 -0.359 3.602 3.960 0.001 0.000 0.264 113 G HA3 -0.359 3.602 3.960 0.001 0.000 0.264 113 G C 0.507 175.410 174.900 0.005 0.000 0.975 113 G CA 0.454 45.555 45.100 0.001 0.000 0.642 113 G HN 0.799 nan 8.290 nan 0.000 0.536 114 C N 1.086 120.393 119.300 0.013 0.000 2.382 114 C HA 0.760 5.221 4.460 0.001 0.000 0.327 114 C C 0.950 175.947 174.990 0.013 0.000 1.250 114 C CA -1.244 57.789 59.018 0.025 0.000 1.707 114 C CB 0.132 27.887 27.740 0.025 0.000 2.272 114 C HN 0.425 nan 8.230 nan 0.000 0.506 115 L N 6.541 127.761 121.223 -0.005 0.000 2.367 115 L HA 0.423 4.764 4.340 0.001 0.000 0.275 115 L C -0.080 176.716 176.870 -0.123 0.000 1.129 115 L CA 0.114 54.942 54.840 -0.021 0.000 0.839 115 L CB 0.416 42.483 42.059 0.013 0.000 1.133 115 L HN 0.483 nan 8.230 nan 0.000 0.453 116 I N 3.724 124.301 120.570 0.012 0.000 2.418 116 I HA 0.303 4.474 4.170 0.001 0.000 0.287 116 I C -0.693 175.576 176.117 0.253 0.000 1.008 116 I CA -0.593 60.742 61.300 0.059 0.000 1.104 116 I CB 1.381 39.473 38.000 0.153 0.000 1.264 116 I HN 0.304 nan 8.210 nan 0.000 0.438 117 Y N 4.039 124.433 120.300 0.158 0.000 2.335 117 Y HA 0.421 4.971 4.550 0.001 0.000 0.338 117 Y C 0.103 176.095 175.900 0.152 0.000 0.977 117 Y CA -1.888 56.289 58.100 0.128 0.000 1.114 117 Y CB 1.240 39.791 38.460 0.152 0.000 1.182 117 Y HN 0.467 nan 8.280 nan 0.000 0.463 118 N N 1.907 120.745 118.700 0.231 0.000 2.443 118 N HA 0.651 5.392 4.740 0.001 0.000 0.269 118 N C -1.582 173.921 175.510 -0.010 0.000 0.985 118 N CA -0.459 52.679 53.050 0.147 0.000 0.921 118 N CB 1.919 40.456 38.487 0.084 0.000 1.195 118 N HN 0.219 nan 8.380 nan 0.000 0.492 119 V N 1.446 121.351 119.914 -0.016 0.000 2.604 119 V HA 0.541 4.662 4.120 0.001 0.000 0.305 119 V C -0.322 175.700 176.094 -0.121 0.000 1.043 119 V CA -0.843 61.370 62.300 -0.145 0.000 0.888 119 V CB 1.973 33.707 31.823 -0.149 0.000 0.995 119 V HN 0.513 nan 8.190 nan 0.000 0.429 120 K N 4.173 124.477 120.400 -0.161 0.000 2.397 120 K HA 0.769 5.090 4.320 0.001 0.000 0.253 120 K C -1.470 175.070 176.600 -0.101 0.000 0.932 120 K CA -0.503 55.711 56.287 -0.122 0.000 0.795 120 K CB 2.707 35.144 32.500 -0.105 0.000 1.159 120 K HN 0.546 nan 8.250 nan 0.000 0.424 121 I N 1.981 122.506 120.570 -0.074 0.000 2.545 121 I HA 0.437 4.608 4.170 0.001 0.000 0.292 121 I C -0.784 175.337 176.117 0.008 0.000 1.040 121 I CA -0.888 60.413 61.300 0.002 0.000 1.068 121 I CB 2.249 40.307 38.000 0.097 0.000 1.251 121 I HN 0.447 nan 8.210 nan 0.000 0.424 122 R N 3.550 124.079 120.500 0.049 0.000 2.500 122 R HA 0.579 4.920 4.340 0.001 0.000 0.299 122 R C -0.851 175.515 176.300 0.109 0.000 1.038 122 R CA -0.377 55.758 56.100 0.058 0.000 0.903 122 R CB 1.761 32.084 30.300 0.038 0.000 1.177 122 R HN 0.820 nan 8.270 nan 0.000 0.455 123 G N 2.839 111.711 108.800 0.121 0.000 2.416 123 G HA2 0.538 4.498 3.960 0.001 0.000 0.324 123 G HA3 0.538 4.498 3.960 0.001 0.000 0.324 123 G C -0.857 174.201 174.900 0.263 0.000 1.194 123 G CA -0.418 44.833 45.100 0.251 0.000 0.922 123 G HN 0.472 nan 8.290 nan 0.000 0.467 124 V N 0.378 120.465 119.914 0.289 0.000 3.102 124 V HA 0.763 4.884 4.120 0.001 0.000 0.312 124 V C 0.470 176.612 176.094 0.081 0.000 1.135 124 V CA -1.017 61.388 62.300 0.175 0.000 1.022 124 V CB 1.721 33.594 31.823 0.082 0.000 1.056 124 V HN 0.900 nan 8.190 nan 0.000 0.436 125 N N -0.233 118.503 118.700 0.059 0.000 2.741 125 N HA -0.210 4.531 4.740 0.001 0.000 0.250 125 N C -0.836 174.606 175.510 -0.113 0.000 1.115 125 N CA 0.977 54.009 53.050 -0.030 0.000 0.724 125 N CB -1.611 36.832 38.487 -0.074 0.000 1.090 125 N HN 0.751 nan 8.380 nan 0.000 0.558 126 F N 0.541 120.471 119.950 -0.032 0.000 2.443 126 F HA 0.223 4.751 4.527 0.001 0.000 0.353 126 F C 1.416 177.195 175.800 -0.035 0.000 1.101 126 F CA -0.080 57.884 58.000 -0.060 0.000 1.226 126 F CB 0.784 39.712 39.000 -0.119 0.000 1.140 126 F HN -0.134 nan 8.300 nan 0.000 0.557 127 T N 2.183 116.806 114.554 0.114 0.000 2.853 127 T HA -0.008 4.342 4.350 0.001 0.000 0.298 127 T C 1.387 176.136 174.700 0.081 0.000 0.978 127 T CA 0.170 62.313 62.100 0.072 0.000 1.152 127 T CB 0.831 69.725 68.868 0.044 0.000 0.914 127 T HN 0.807 nan 8.240 nan 0.000 0.539 128 S N 3.406 119.144 115.700 0.064 0.000 2.374 128 S HA -0.220 4.250 4.470 0.001 0.000 0.227 128 S C 1.434 176.060 174.600 0.043 0.000 1.037 128 S CA 1.466 59.700 58.200 0.056 0.000 1.024 128 S CB -0.425 62.803 63.200 0.047 0.000 0.861 128 S HN 0.826 nan 8.310 nan 0.000 0.456 129 N N 1.651 120.373 118.700 0.036 0.000 2.273 129 N HA 0.339 5.080 4.740 0.001 0.000 0.231 129 N C 0.400 175.925 175.510 0.025 0.000 1.134 129 N CA 0.134 53.200 53.050 0.026 0.000 0.856 129 N CB -0.291 38.208 38.487 0.020 0.000 1.068 129 N HN 0.468 nan 8.380 nan 0.000 0.510 130 G N 0.927 109.749 108.800 0.035 0.000 2.599 130 G HA2 0.279 4.239 3.960 0.001 0.000 0.264 130 G HA3 0.279 4.239 3.960 0.001 0.000 0.264 130 G C -1.336 173.577 174.900 0.022 0.000 1.200 130 G CA -1.202 43.919 45.100 0.035 0.000 0.896 130 G HN -0.002 nan 8.290 nan 0.000 0.536 131 P HA -0.084 nan 4.420 nan 0.000 0.220 131 P C 1.949 179.239 177.300 -0.018 0.000 1.148 131 P CA 0.482 63.578 63.100 -0.006 0.000 0.803 131 P CB 0.146 31.839 31.700 -0.011 0.000 0.782 132 V N 0.190 120.094 119.914 -0.017 0.000 2.270 132 V HA -0.206 3.915 4.120 0.001 0.000 0.245 132 V C 2.623 178.699 176.094 -0.029 0.000 1.043 132 V CA 1.804 64.070 62.300 -0.058 0.000 1.014 132 V CB -1.089 30.650 31.823 -0.141 0.000 0.645 132 V HN 0.026 nan 8.190 nan 0.000 0.447 133 M N -0.628 118.967 119.600 -0.009 0.000 2.394 133 M HA -0.039 4.442 4.480 0.001 0.000 0.264 133 M C 1.799 178.109 176.300 0.017 0.000 1.073 133 M CA 1.200 56.511 55.300 0.018 0.000 1.111 133 M CB -0.953 31.666 32.600 0.031 0.000 1.401 133 M HN 0.337 nan 8.290 nan 0.000 0.448 134 Q N 0.644 120.447 119.800 0.005 0.000 2.320 134 Q HA 0.118 4.459 4.340 0.001 0.000 0.201 134 Q C -0.070 175.918 176.000 -0.020 0.000 0.910 134 Q CA 0.037 55.836 55.803 -0.006 0.000 0.946 134 Q CB 0.124 28.860 28.738 -0.004 0.000 1.062 134 Q HN 0.464 nan 8.270 nan 0.000 0.503 135 K N 0.638 121.024 120.400 -0.024 0.000 3.150 135 K HA -0.191 4.129 4.320 0.001 0.000 0.267 135 K C -0.235 176.340 176.600 -0.041 0.000 1.028 135 K CA 0.526 56.791 56.287 -0.037 0.000 0.753 135 K CB -1.172 31.296 32.500 -0.052 0.000 1.288 135 K HN 0.139 nan 8.250 nan 0.000 0.473 136 K N 0.876 121.251 120.400 -0.041 0.000 2.832 136 K HA 0.044 4.365 4.320 0.001 0.000 0.211 136 K C 0.256 176.815 176.600 -0.067 0.000 1.112 136 K CA 0.095 56.353 56.287 -0.048 0.000 1.108 136 K CB 0.846 33.323 32.500 -0.038 0.000 0.899 136 K HN 0.401 nan 8.250 nan 0.000 0.464 137 T N -2.670 111.837 114.554 -0.078 0.000 2.940 137 T HA 0.539 4.889 4.350 0.001 0.000 0.288 137 T C 0.235 174.866 174.700 -0.114 0.000 1.033 137 T CA -0.861 61.169 62.100 -0.117 0.000 1.033 137 T CB 1.226 70.004 68.868 -0.151 0.000 1.079 137 T HN 0.085 nan 8.240 nan 0.000 0.496 138 L N 1.411 122.548 121.223 -0.143 0.000 3.393 138 L HA 0.560 4.901 4.340 0.001 0.000 0.319 138 L C 0.938 177.743 176.870 -0.109 0.000 1.309 138 L CA -0.347 54.428 54.840 -0.108 0.000 0.962 138 L CB 0.033 42.035 42.059 -0.094 0.000 1.391 138 L HN 1.332 nan 8.230 nan 0.000 0.607 139 G N -0.768 107.929 108.800 -0.170 0.000 2.707 139 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 139 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 139 G C -1.206 173.554 174.900 -0.234 0.000 1.315 139 G CA -0.901 44.111 45.100 -0.148 0.000 0.832 139 G HN 0.109 nan 8.290 nan 0.000 0.573 140 W N 0.893 122.246 121.300 0.088 0.000 2.376 140 W HA 0.580 5.241 4.660 0.001 0.000 0.322 140 W C 0.884 177.451 176.519 0.080 0.000 1.160 140 W CA -0.559 56.841 57.345 0.091 0.000 1.218 140 W CB 0.873 30.377 29.460 0.073 0.000 1.205 140 W HN 0.511 nan 8.180 nan 0.000 0.559 141 E N 1.422 121.821 120.200 0.332 0.000 2.408 141 E HA 0.249 4.599 4.350 0.001 0.000 0.259 141 E C 0.294 177.010 176.600 0.194 0.000 1.110 141 E CA -0.078 56.451 56.400 0.216 0.000 0.929 141 E CB 0.538 30.323 29.700 0.143 0.000 0.971 141 E HN 0.507 nan 8.360 nan 0.000 0.438 142 A N 0.990 123.879 122.820 0.116 0.000 2.448 142 A HA 0.479 4.800 4.320 0.001 0.000 0.239 142 A C 0.564 178.177 177.584 0.048 0.000 1.080 142 A CA 0.732 52.812 52.037 0.071 0.000 0.779 142 A CB 0.273 19.301 19.000 0.047 0.000 1.026 142 A HN 0.549 nan 8.150 nan 0.000 0.499 143 G N -1.009 107.800 108.800 0.014 0.000 2.660 143 G HA2 0.581 4.542 3.960 0.001 0.000 0.290 143 G HA3 0.581 4.542 3.960 0.001 0.000 0.290 143 G C -1.085 173.803 174.900 -0.019 0.000 1.432 143 G CA -0.293 44.805 45.100 -0.003 0.000 0.807 143 G HN 0.811 nan 8.290 nan 0.000 0.485 144 T N 0.539 115.086 114.554 -0.012 0.000 2.824 144 T HA 0.521 4.872 4.350 0.001 0.000 0.282 144 T C -0.655 174.052 174.700 0.010 0.000 0.993 144 T CA -0.432 61.673 62.100 0.007 0.000 0.967 144 T CB 1.916 70.800 68.868 0.027 0.000 0.960 144 T HN 0.552 nan 8.240 nan 0.000 0.441 145 E N 3.332 123.530 120.200 -0.002 0.000 2.191 145 E HA 0.493 4.844 4.350 0.001 0.000 0.278 145 E C -0.844 175.755 176.600 -0.002 0.000 0.972 145 E CA -0.678 55.715 56.400 -0.012 0.000 0.804 145 E CB 1.220 30.889 29.700 -0.053 0.000 1.110 145 E HN 0.544 nan 8.360 nan 0.000 0.394 146 M N 5.292 124.900 119.600 0.013 0.000 2.157 146 M HA 0.318 4.799 4.480 0.001 0.000 0.354 146 M C -1.824 174.410 176.300 -0.110 0.000 1.170 146 M CA -0.670 54.586 55.300 -0.074 0.000 1.060 146 M CB 0.516 33.148 32.600 0.053 0.000 1.615 146 M HN 0.466 nan 8.290 nan 0.000 0.460 147 L N 6.414 127.426 121.223 -0.352 0.000 2.346 147 L HA 0.681 5.022 4.340 0.001 0.000 0.274 147 L C -1.214 175.551 176.870 -0.174 0.000 1.007 147 L CA -0.451 54.185 54.840 -0.340 0.000 0.818 147 L CB 1.951 43.586 42.059 -0.707 0.000 1.284 147 L HN 0.685 nan 8.230 nan 0.000 0.424 148 Y N 0.888 121.077 120.300 -0.184 0.000 2.581 148 Y HA 0.769 5.319 4.550 0.001 0.000 0.337 148 Y C -3.059 172.782 175.900 -0.098 0.000 1.108 148 Y CA -3.140 54.892 58.100 -0.113 0.000 1.033 148 Y CB 0.863 39.264 38.460 -0.098 0.000 1.318 148 Y HN 0.309 nan 8.280 nan 0.000 0.459 149 P HA 0.485 nan 4.420 nan 0.000 0.271 149 P C -0.961 176.324 177.300 -0.025 0.000 1.216 149 P CA 0.247 63.305 63.100 -0.069 0.000 0.771 149 P CB 1.210 32.913 31.700 0.005 0.000 0.864 150 A N 3.064 125.812 122.820 -0.119 0.000 2.530 150 A HA 0.470 4.791 4.320 0.001 0.000 0.297 150 A C 0.116 177.651 177.584 -0.081 0.000 1.059 150 A CA -0.102 51.902 52.037 -0.055 0.000 0.782 150 A CB 0.642 19.619 19.000 -0.038 0.000 1.301 150 A HN 0.727 nan 8.150 nan 0.000 0.394 151 D N 2.015 122.396 120.400 -0.033 0.000 3.017 151 D HA -0.150 4.491 4.640 0.001 0.000 0.220 151 D C 0.865 177.159 176.300 -0.010 0.000 1.141 151 D CA 1.859 55.845 54.000 -0.023 0.000 0.848 151 D CB -1.313 39.467 40.800 -0.034 0.000 1.102 151 D HN 2.712 nan 8.370 nan 0.000 0.427 152 G N -0.577 108.220 108.800 -0.004 0.000 2.395 152 G HA2 0.121 4.082 3.960 0.001 0.000 0.300 152 G HA3 0.121 4.082 3.960 0.001 0.000 0.300 152 G C 0.628 175.559 174.900 0.052 0.000 0.998 152 G CA 1.133 46.248 45.100 0.024 0.000 1.046 152 G HN 1.383 nan 8.290 nan 0.000 0.513 153 G N -1.565 107.216 108.800 -0.032 0.000 2.772 153 G HA2 0.710 4.671 3.960 0.001 0.000 0.284 153 G HA3 0.710 4.671 3.960 0.001 0.000 0.284 153 G C -1.035 173.599 174.900 -0.444 0.000 1.217 153 G CA -0.817 44.208 45.100 -0.126 0.000 0.831 153 G HN 0.709 nan 8.290 nan 0.000 0.523 154 L N 0.244 121.072 121.223 -0.659 0.000 2.370 154 L HA 0.612 4.953 4.340 0.001 0.000 0.266 154 L C -0.451 176.166 176.870 -0.423 0.000 1.002 154 L CA -0.687 53.809 54.840 -0.573 0.000 0.818 154 L CB 2.555 44.194 42.059 -0.700 0.000 1.325 154 L HN 0.549 nan 8.230 nan 0.000 0.418 155 E N 0.039 119.855 120.200 -0.640 0.000 2.281 155 E HA 0.713 5.063 4.350 0.001 0.000 0.262 155 E C -0.676 175.599 176.600 -0.542 0.000 0.933 155 E CA -0.768 55.233 56.400 -0.666 0.000 0.809 155 E CB 2.523 31.759 29.700 -0.774 0.000 1.242 155 E HN 0.702 nan 8.360 nan 0.000 0.418 156 G N 0.839 109.486 108.800 -0.254 0.000 2.612 156 G HA2 0.601 4.562 3.960 0.001 0.000 0.298 156 G HA3 0.601 4.562 3.960 0.001 0.000 0.298 156 G C -1.110 173.809 174.900 0.033 0.000 1.336 156 G CA -0.568 44.533 45.100 0.002 0.000 0.953 156 G HN 0.144 nan 8.290 nan 0.000 0.482 157 R N -0.011 120.537 120.500 0.080 0.000 2.621 157 R HA 0.781 5.121 4.340 0.001 0.000 0.284 157 R C -0.763 175.551 176.300 0.023 0.000 0.998 157 R CA -0.748 55.386 56.100 0.056 0.000 0.895 157 R CB 1.778 32.132 30.300 0.090 0.000 1.195 157 R HN 0.965 nan 8.270 nan 0.000 0.450 158 S N 0.211 115.905 115.700 -0.010 0.000 2.570 158 S HA 0.533 5.004 4.470 0.001 0.000 0.270 158 S C -1.460 173.119 174.600 -0.037 0.000 1.149 158 S CA -0.984 57.202 58.200 -0.024 0.000 0.837 158 S CB 2.654 65.822 63.200 -0.054 0.000 1.124 158 S HN 0.404 nan 8.310 nan 0.000 0.465 159 D N 1.628 122.012 120.400 -0.026 0.000 2.481 159 D HA 0.463 5.103 4.640 0.001 0.000 0.246 159 D C -1.408 174.890 176.300 -0.004 0.000 1.109 159 D CA -0.224 53.763 54.000 -0.022 0.000 0.845 159 D CB 1.715 42.508 40.800 -0.011 0.000 1.160 159 D HN 0.468 nan 8.370 nan 0.000 0.534 160 D N 0.762 121.171 120.400 0.015 0.000 2.198 160 D HA 0.553 5.193 4.640 0.001 0.000 0.247 160 D C -0.459 175.998 176.300 0.263 0.000 1.010 160 D CA -0.508 53.557 54.000 0.109 0.000 0.880 160 D CB 1.980 42.780 40.800 0.000 0.000 1.209 160 D HN 0.298 nan 8.370 nan 0.000 0.451 161 A N 1.722 124.734 122.820 0.320 0.000 2.291 161 A HA 0.505 4.826 4.320 0.001 0.000 0.311 161 A C -1.070 176.703 177.584 0.316 0.000 1.224 161 A CA -0.622 51.567 52.037 0.253 0.000 0.821 161 A CB 0.488 19.488 19.000 -0.001 0.000 1.172 161 A HN 0.415 nan 8.150 nan 0.000 0.494 162 L N 2.707 123.987 121.223 0.096 0.000 2.264 162 L HA 0.398 4.739 4.340 0.001 0.000 0.289 162 L C 0.165 176.975 176.870 -0.100 0.000 1.044 162 L CA -0.087 54.535 54.840 -0.363 0.000 0.807 162 L CB 0.631 42.299 42.059 -0.653 0.000 1.192 162 L HN 0.658 nan 8.230 nan 0.000 0.425 163 K N 5.620 125.939 120.400 -0.135 0.000 2.382 163 K HA 0.407 4.728 4.320 0.001 0.000 0.275 163 K C -0.951 175.517 176.600 -0.222 0.000 1.009 163 K CA -0.076 56.083 56.287 -0.214 0.000 0.970 163 K CB 0.615 33.027 32.500 -0.148 0.000 0.934 163 K HN 0.559 nan 8.250 nan 0.000 0.479 164 L N 1.958 123.034 121.223 -0.245 0.000 2.342 164 L HA 0.339 4.680 4.340 0.001 0.000 0.271 164 L C -0.213 176.577 176.870 -0.133 0.000 1.008 164 L CA -1.481 53.265 54.840 -0.157 0.000 0.818 164 L CB 1.878 43.866 42.059 -0.119 0.000 1.296 164 L HN 0.289 nan 8.230 nan 0.000 0.427 165 V N 2.221 122.078 119.914 -0.095 0.000 2.584 165 V HA 0.127 4.248 4.120 0.001 0.000 0.303 165 V C 1.185 177.238 176.094 -0.069 0.000 1.035 165 V CA 1.939 64.195 62.300 -0.074 0.000 1.172 165 V CB 0.220 32.009 31.823 -0.056 0.000 0.896 165 V HN 1.149 nan 8.190 nan 0.000 0.486 166 G N 3.355 112.116 108.800 -0.065 0.000 2.238 166 G HA2 0.058 4.019 3.960 0.001 0.000 0.217 166 G HA3 0.058 4.019 3.960 0.001 0.000 0.217 166 G C 1.033 175.893 174.900 -0.065 0.000 0.996 166 G CA 0.297 45.364 45.100 -0.055 0.000 0.632 166 G HN 2.157 nan 8.290 nan 0.000 0.503 167 G N -1.018 107.720 108.800 -0.103 0.000 2.231 167 G HA2 0.291 4.252 3.960 0.001 0.000 0.206 167 G HA3 0.291 4.252 3.960 0.001 0.000 0.206 167 G C 1.421 176.206 174.900 -0.192 0.000 0.996 167 G CA 0.983 46.008 45.100 -0.124 0.000 0.645 167 G HN 1.999 nan 8.290 nan 0.000 0.498 168 G N -0.803 107.893 108.800 -0.174 0.000 2.508 168 G HA2 0.601 4.561 3.960 0.001 0.000 0.278 168 G HA3 0.601 4.561 3.960 0.001 0.000 0.278 168 G C -0.558 174.120 174.900 -0.369 0.000 1.389 168 G CA -0.246 44.763 45.100 -0.152 0.000 1.050 168 G HN 0.544 nan 8.290 nan 0.000 0.522 169 H N -2.183 116.890 119.070 0.004 0.000 2.851 169 H HA 0.506 5.063 4.556 0.002 0.000 0.372 169 H C -1.040 174.303 175.328 0.026 0.000 1.158 169 H CA -0.665 55.387 56.048 0.006 0.000 1.159 169 H CB 2.266 32.041 29.762 0.021 0.000 1.757 169 H HN 0.439 nan 8.280 nan 0.000 0.546 170 L N 3.132 124.450 121.223 0.158 0.000 2.307 170 L HA 0.471 4.812 4.340 0.001 0.000 0.284 170 L C -1.360 175.632 176.870 0.202 0.000 1.023 170 L CA -0.566 54.375 54.840 0.169 0.000 0.810 170 L CB 0.659 42.824 42.059 0.176 0.000 1.231 170 L HN 0.491 nan 8.230 nan 0.000 0.423 171 I N 4.377 125.048 120.570 0.169 0.000 2.437 171 I HA 0.488 4.659 4.170 0.001 0.000 0.298 171 I C 0.086 176.237 176.117 0.057 0.000 0.984 171 I CA -0.436 60.937 61.300 0.121 0.000 1.214 171 I CB 1.083 39.125 38.000 0.070 0.000 1.365 171 I HN 0.852 nan 8.210 nan 0.000 0.469 172 C N 3.694 122.974 119.300 -0.032 0.000 2.994 172 C HA 0.648 5.108 4.460 0.001 0.000 0.304 172 C C -0.435 174.467 174.990 -0.145 0.000 1.273 172 C CA -0.885 57.988 59.018 -0.243 0.000 1.537 172 C CB 2.043 29.311 27.740 -0.786 0.000 2.001 172 C HN 0.889 nan 8.230 nan 0.000 0.471 173 N N 0.884 119.494 118.700 -0.151 0.000 2.342 173 N HA 0.652 5.393 4.740 0.001 0.000 0.293 173 N C -1.923 173.526 175.510 -0.100 0.000 1.026 173 N CA -0.266 52.728 53.050 -0.092 0.000 0.857 173 N CB 1.437 39.891 38.487 -0.056 0.000 1.256 173 N HN 0.696 nan 8.380 nan 0.000 0.484 174 L N 2.856 124.028 121.223 -0.084 0.000 2.322 174 L HA 0.480 4.821 4.340 0.001 0.000 0.281 174 L C -0.054 176.790 176.870 -0.043 0.000 1.014 174 L CA -0.293 54.503 54.840 -0.073 0.000 0.815 174 L CB 1.490 43.487 42.059 -0.104 0.000 1.247 174 L HN 0.416 nan 8.230 nan 0.000 0.421 175 K N 2.321 122.700 120.400 -0.035 0.000 2.502 175 K HA 0.692 5.012 4.320 0.001 0.000 0.254 175 K C -1.009 175.548 176.600 -0.072 0.000 0.947 175 K CA -0.438 55.826 56.287 -0.037 0.000 0.834 175 K CB 1.978 34.465 32.500 -0.021 0.000 1.112 175 K HN 0.523 nan 8.250 nan 0.000 0.427 176 S N 0.923 116.532 115.700 -0.152 0.000 2.566 176 S HA 0.563 5.034 4.470 0.001 0.000 0.298 176 S C -0.666 173.611 174.600 -0.538 0.000 1.083 176 S CA -0.710 57.303 58.200 -0.312 0.000 0.978 176 S CB 2.011 64.972 63.200 -0.398 0.000 1.073 176 S HN 0.455 nan 8.310 nan 0.000 0.491 177 T N 2.465 116.673 114.554 -0.576 0.000 2.881 177 T HA 0.525 4.875 4.350 0.001 0.000 0.290 177 T C -1.661 172.691 174.700 -0.579 0.000 1.000 177 T CA -0.399 61.365 62.100 -0.560 0.000 0.978 177 T CB 0.507 69.228 68.868 -0.244 0.000 0.997 177 T HN 0.432 nan 8.240 nan 0.000 0.443 178 Y N 1.903 122.153 120.300 -0.083 0.000 2.335 178 Y HA 0.619 5.170 4.550 0.001 0.000 0.338 178 Y C 0.691 176.644 175.900 0.089 0.000 0.977 178 Y CA -1.206 56.904 58.100 0.016 0.000 1.114 178 Y CB 1.208 39.569 38.460 -0.164 0.000 1.182 178 Y HN 0.309 nan 8.280 nan 0.000 0.463 179 R N 1.462 122.191 120.500 0.382 0.000 2.476 179 R HA 0.494 4.835 4.340 0.001 0.000 0.305 179 R C -0.661 175.817 176.300 0.296 0.000 0.965 179 R CA -0.772 55.508 56.100 0.300 0.000 0.867 179 R CB 2.220 32.610 30.300 0.150 0.000 1.176 179 R HN 0.616 nan 8.270 nan 0.000 0.447 180 S N 1.366 117.169 115.700 0.170 0.000 2.562 180 S HA 0.146 4.617 4.470 0.001 0.000 0.275 180 S C 0.696 175.268 174.600 -0.048 0.000 1.281 180 S CA -0.472 57.666 58.200 -0.103 0.000 1.045 180 S CB 0.796 63.690 63.200 -0.509 0.000 0.962 180 S HN 0.577 nan 8.310 nan 0.000 0.503 181 K N 2.064 122.427 120.400 -0.061 0.000 2.444 181 K HA 0.123 4.444 4.320 0.001 0.000 0.193 181 K C 0.467 177.022 176.600 -0.075 0.000 1.024 181 K CA 0.197 56.452 56.287 -0.054 0.000 1.077 181 K CB 0.170 32.639 32.500 -0.051 0.000 0.833 181 K HN 0.413 nan 8.250 nan 0.000 0.517 182 K N 2.289 122.618 120.400 -0.119 0.000 2.234 182 K HA 0.165 4.486 4.320 0.001 0.000 0.282 182 K C -2.578 173.966 176.600 -0.092 0.000 1.039 182 K CA -2.260 53.961 56.287 -0.109 0.000 0.928 182 K CB 0.776 33.185 32.500 -0.152 0.000 1.039 182 K HN -0.264 nan 8.250 nan 0.000 0.470 183 P HA -0.135 nan 4.420 nan 0.000 0.261 183 P C -0.233 177.036 177.300 -0.051 0.000 1.165 183 P CA 0.349 63.423 63.100 -0.044 0.000 0.759 183 P CB 0.649 32.330 31.700 -0.032 0.000 0.772 184 A N 4.544 127.345 122.820 -0.032 0.000 2.024 184 A HA -0.234 4.087 4.320 0.001 0.000 0.220 184 A C 1.979 179.551 177.584 -0.021 0.000 1.164 184 A CA 2.002 54.026 52.037 -0.021 0.000 0.643 184 A CB -0.847 18.156 19.000 0.006 0.000 0.806 184 A HN 0.567 nan 8.150 nan 0.000 0.451 185 K N 0.327 120.715 120.400 -0.020 0.000 2.283 185 K HA -0.070 4.251 4.320 0.001 0.000 0.202 185 K C 0.664 177.250 176.600 -0.023 0.000 1.048 185 K CA 1.695 57.972 56.287 -0.017 0.000 0.948 185 K CB -0.166 32.326 32.500 -0.013 0.000 0.742 185 K HN 0.382 nan 8.250 nan 0.000 0.458 186 N N 0.147 118.825 118.700 -0.037 0.000 2.268 186 N HA 0.095 4.835 4.740 0.001 0.000 0.204 186 N C -1.033 174.441 175.510 -0.059 0.000 1.124 186 N CA 0.024 53.049 53.050 -0.042 0.000 0.838 186 N CB 0.387 38.847 38.487 -0.044 0.000 0.994 186 N HN 0.133 nan 8.380 nan 0.000 0.489 187 L N 0.540 121.725 121.223 -0.063 0.000 2.385 187 L HA 0.347 4.688 4.340 0.001 0.000 0.273 187 L C -0.226 176.620 176.870 -0.041 0.000 0.990 187 L CA -0.614 54.173 54.840 -0.088 0.000 0.821 187 L CB 1.975 43.947 42.059 -0.145 0.000 1.279 187 L HN -0.212 nan 8.230 nan 0.000 0.412 188 K N 3.856 124.234 120.400 -0.038 0.000 2.264 188 K HA 0.532 4.853 4.320 0.001 0.000 0.277 188 K C -1.323 175.286 176.600 0.014 0.000 1.067 188 K CA -0.526 55.755 56.287 -0.009 0.000 0.900 188 K CB 0.880 33.372 32.500 -0.013 0.000 1.124 188 K HN 0.474 nan 8.250 nan 0.000 0.469 189 V N 7.231 127.172 119.914 0.045 0.000 2.465 189 V HA 0.278 4.399 4.120 0.001 0.000 0.279 189 V C -1.558 174.560 176.094 0.040 0.000 1.045 189 V CA -1.494 60.851 62.300 0.075 0.000 0.938 189 V CB 0.929 32.799 31.823 0.078 0.000 0.986 189 V HN 0.875 nan 8.190 nan 0.000 0.467 190 P HA 0.286 nan 4.420 nan 0.000 0.277 190 P C 0.200 177.563 177.300 0.105 0.000 1.271 190 P CA -0.099 63.030 63.100 0.050 0.000 0.795 190 P CB 0.883 32.573 31.700 -0.018 0.000 1.101 191 G N -0.534 108.359 108.800 0.154 0.000 2.508 191 G HA2 0.314 4.275 3.960 0.001 0.000 0.278 191 G HA3 0.314 4.275 3.960 0.001 0.000 0.278 191 G C -0.378 174.671 174.900 0.248 0.000 1.389 191 G CA -0.663 44.539 45.100 0.170 0.000 1.050 191 G HN 0.372 nan 8.290 nan 0.000 0.522 192 V N 0.690 120.717 119.914 0.189 0.000 2.599 192 V HA 0.352 4.473 4.120 0.001 0.000 0.300 192 V C -0.030 176.149 176.094 0.143 0.000 1.034 192 V CA 0.673 63.037 62.300 0.106 0.000 1.115 192 V CB -0.960 30.881 31.823 0.030 0.000 0.934 192 V HN 0.703 nan 8.190 nan 0.000 0.485 193 Y N 3.577 123.689 120.300 -0.314 0.000 2.744 193 Y HA 0.798 5.348 4.550 0.000 0.000 0.330 193 Y C -1.763 173.682 175.900 -0.759 0.000 1.263 193 Y CA -1.854 55.985 58.100 -0.435 0.000 1.065 193 Y CB 1.559 39.901 38.460 -0.197 0.000 1.306 193 Y HN 0.392 nan 8.280 nan 0.000 0.459 194 Y N 0.186 120.513 120.300 0.046 0.000 2.462 194 Y HA 0.679 5.230 4.550 0.002 0.000 0.346 194 Y C -1.014 174.857 175.900 -0.048 0.000 0.976 194 Y CA -1.449 56.614 58.100 -0.062 0.000 1.044 194 Y CB 2.376 40.839 38.460 0.006 0.000 1.230 194 Y HN 0.506 nan 8.280 nan 0.000 0.455 195 V N 3.327 123.245 119.914 0.007 0.000 2.407 195 V HA 0.310 4.431 4.120 0.001 0.000 0.291 195 V C -0.916 175.168 176.094 -0.018 0.000 1.018 195 V CA -0.928 61.357 62.300 -0.026 0.000 0.842 195 V CB 1.419 33.182 31.823 -0.100 0.000 0.996 195 V HN 0.692 nan 8.190 nan 0.000 0.426 196 D N 4.824 125.217 120.400 -0.012 0.000 2.225 196 D HA 0.551 5.191 4.640 0.001 0.000 0.248 196 D C -0.045 176.229 176.300 -0.044 0.000 1.096 196 D CA -0.245 53.745 54.000 -0.018 0.000 0.863 196 D CB 1.737 42.535 40.800 -0.003 0.000 1.156 196 D HN 0.408 nan 8.370 nan 0.000 0.450 197 R N 1.259 121.728 120.500 -0.051 0.000 2.744 197 R HA 0.537 4.878 4.340 0.001 0.000 0.279 197 R C -0.203 176.081 176.300 -0.026 0.000 0.977 197 R CA -0.888 55.173 56.100 -0.066 0.000 0.906 197 R CB 2.855 33.082 30.300 -0.121 0.000 1.197 197 R HN 0.193 nan 8.270 nan 0.000 0.463 198 R N 3.298 123.793 120.500 -0.009 0.000 2.468 198 R HA 0.309 4.650 4.340 0.001 0.000 0.302 198 R C -1.488 174.840 176.300 0.046 0.000 1.041 198 R CA -0.480 55.641 56.100 0.035 0.000 0.899 198 R CB 0.959 31.290 30.300 0.053 0.000 1.167 198 R HN 0.558 nan 8.270 nan 0.000 0.483 199 L N 4.195 125.454 121.223 0.059 0.000 2.265 199 L HA 0.452 4.793 4.340 0.001 0.000 0.289 199 L C -0.854 176.097 176.870 0.134 0.000 1.033 199 L CA -0.209 54.675 54.840 0.073 0.000 0.814 199 L CB 1.125 43.214 42.059 0.050 0.000 1.203 199 L HN 0.656 nan 8.230 nan 0.000 0.423 200 E N 4.435 124.710 120.200 0.125 0.000 2.222 200 E HA 0.356 4.707 4.350 0.001 0.000 0.267 200 E C -1.125 175.521 176.600 0.077 0.000 0.884 200 E CA -0.919 55.545 56.400 0.106 0.000 0.764 200 E CB 2.324 32.073 29.700 0.083 0.000 1.169 200 E HN 0.453 nan 8.360 nan 0.000 0.413 201 R N 3.589 124.120 120.500 0.052 0.000 2.267 201 R HA 0.149 4.490 4.340 0.001 0.000 0.319 201 R C 0.453 176.736 176.300 -0.029 0.000 1.067 201 R CA -0.116 55.980 56.100 -0.006 0.000 0.936 201 R CB 0.360 30.645 30.300 -0.024 0.000 1.006 201 R HN 0.553 nan 8.270 nan 0.000 0.452 202 I N 2.670 123.210 120.570 -0.051 0.000 2.810 202 I HA 0.102 4.273 4.170 0.001 0.000 0.262 202 I C 0.653 176.738 176.117 -0.054 0.000 1.131 202 I CA 0.970 62.241 61.300 -0.048 0.000 1.453 202 I CB -0.590 37.384 38.000 -0.042 0.000 1.161 202 I HN 0.575 nan 8.210 nan 0.000 0.444 203 K N 1.632 121.984 120.400 -0.080 0.000 2.508 203 K HA 0.433 4.754 4.320 0.001 0.000 0.260 203 K C -1.380 175.151 176.600 -0.116 0.000 0.949 203 K CA -0.427 55.827 56.287 -0.055 0.000 0.834 203 K CB 2.770 35.282 32.500 0.021 0.000 1.365 203 K HN 0.169 nan 8.250 nan 0.000 0.437 204 E N 1.260 121.418 120.200 -0.069 0.000 2.413 204 E HA 0.764 5.115 4.350 0.001 0.000 0.277 204 E C -1.789 174.811 176.600 -0.001 0.000 0.958 204 E CA -1.329 55.011 56.400 -0.099 0.000 0.779 204 E CB 2.039 31.632 29.700 -0.178 0.000 1.278 204 E HN 0.608 nan 8.360 nan 0.000 0.456 205 A N 1.442 124.278 122.820 0.027 0.000 2.587 205 A HA 0.594 4.914 4.320 0.001 0.000 0.293 205 A C -0.904 176.678 177.584 -0.004 0.000 1.087 205 A CA -0.114 51.937 52.037 0.022 0.000 0.692 205 A CB 1.438 20.463 19.000 0.042 0.000 1.291 205 A HN 0.865 nan 8.150 nan 0.000 0.407 206 D N 0.709 121.098 120.400 -0.020 0.000 2.737 206 D HA -0.165 4.476 4.640 0.001 0.000 0.238 206 D C -0.059 176.217 176.300 -0.039 0.000 1.157 206 D CA 1.753 55.739 54.000 -0.024 0.000 0.694 206 D CB -1.518 39.276 40.800 -0.011 0.000 1.021 206 D HN 0.831 nan 8.370 nan 0.000 0.420 207 K N 0.429 120.797 120.400 -0.054 0.000 3.150 207 K HA -0.275 4.046 4.320 0.001 0.000 0.267 207 K C 0.310 176.852 176.600 -0.097 0.000 1.028 207 K CA 0.984 57.227 56.287 -0.072 0.000 0.753 207 K CB -1.206 31.256 32.500 -0.064 0.000 1.288 207 K HN 0.715 nan 8.250 nan 0.000 0.473 208 E N -2.962 117.163 120.200 -0.124 0.000 3.286 208 E HA -0.265 4.085 4.350 0.001 0.000 0.292 208 E C 0.867 177.348 176.600 -0.198 0.000 0.928 208 E CA 1.270 57.539 56.400 -0.218 0.000 0.982 208 E CB -1.651 27.932 29.700 -0.194 0.000 1.500 208 E HN 0.759 nan 8.360 nan 0.000 0.441 209 T N -2.373 112.128 114.554 -0.089 0.000 3.085 209 T HA -0.042 4.309 4.350 0.001 0.000 0.263 209 T C 0.292 175.000 174.700 0.014 0.000 1.127 209 T CA 0.647 62.734 62.100 -0.021 0.000 1.103 209 T CB -0.009 68.870 68.868 0.018 0.000 0.921 209 T HN 0.314 nan 8.240 nan 0.000 0.510 210 Y N 0.900 121.099 120.300 -0.169 0.000 2.350 210 Y HA 0.600 5.151 4.550 0.001 0.000 0.338 210 Y C -1.547 174.172 175.900 -0.301 0.000 0.961 210 Y CA -1.783 56.204 58.100 -0.188 0.000 1.100 210 Y CB 1.917 40.301 38.460 -0.127 0.000 1.179 210 Y HN -0.069 nan 8.280 nan 0.000 0.454 211 V N 6.111 125.409 119.914 -1.026 0.000 2.686 211 V HA 0.314 4.435 4.120 0.001 0.000 0.306 211 V C -0.946 174.590 176.094 -0.929 0.000 1.065 211 V CA -1.057 60.683 62.300 -0.934 0.000 0.894 211 V CB 1.894 33.018 31.823 -1.166 0.000 1.004 211 V HN 0.768 nan 8.190 nan 0.000 0.424 212 E N 3.736 123.561 120.200 -0.626 0.000 2.133 212 E HA 0.518 4.869 4.350 0.001 0.000 0.274 212 E C -0.961 175.500 176.600 -0.231 0.000 0.930 212 E CA -0.469 55.702 56.400 -0.381 0.000 0.770 212 E CB 1.343 30.924 29.700 -0.198 0.000 1.104 212 E HN 0.693 nan 8.360 nan 0.000 0.403 213 Q N 2.466 122.160 119.800 -0.177 0.000 2.345 213 Q HA 0.307 4.648 4.340 0.001 0.000 0.268 213 Q C -1.032 174.966 176.000 -0.004 0.000 1.054 213 Q CA -0.873 54.888 55.803 -0.070 0.000 0.835 213 Q CB 2.234 30.934 28.738 -0.063 0.000 1.339 213 Q HN 0.538 nan 8.270 nan 0.000 0.447 214 H N 1.245 120.277 119.070 -0.064 0.000 2.637 214 H HA 0.436 4.993 4.556 0.001 0.000 0.363 214 H C -1.577 173.723 175.328 -0.047 0.000 1.131 214 H CA -0.329 55.680 56.048 -0.065 0.000 1.183 214 H CB 2.153 31.883 29.762 -0.053 0.000 1.637 214 H HN 0.766 nan 8.280 nan 0.000 0.531 215 E N 3.525 123.421 120.200 -0.507 0.000 2.314 215 E HA 0.401 4.751 4.350 0.001 0.000 0.272 215 E C -1.761 174.611 176.600 -0.380 0.000 0.884 215 E CA -0.853 55.371 56.400 -0.293 0.000 0.753 215 E CB 2.941 32.518 29.700 -0.205 0.000 1.213 215 E HN 0.288 nan 8.360 nan 0.000 0.432 216 V N 2.530 122.372 119.914 -0.121 0.000 2.495 216 V HA 0.902 5.023 4.120 0.001 0.000 0.298 216 V C -1.404 174.655 176.094 -0.057 0.000 1.031 216 V CA -0.135 62.132 62.300 -0.055 0.000 0.871 216 V CB 1.324 33.182 31.823 0.059 0.000 0.988 216 V HN 0.755 nan 8.190 nan 0.000 0.432 217 A N 5.870 128.655 122.820 -0.059 0.000 2.402 217 A HA 0.819 5.140 4.320 0.001 0.000 0.291 217 A C -1.526 176.021 177.584 -0.063 0.000 1.051 217 A CA -0.455 51.534 52.037 -0.080 0.000 0.716 217 A CB 1.903 20.824 19.000 -0.131 0.000 1.223 217 A HN 1.038 nan 8.150 nan 0.000 0.425 218 V N 1.821 121.698 119.914 -0.062 0.000 2.577 218 V HA 0.706 4.827 4.120 0.001 0.000 0.303 218 V C 0.469 176.516 176.094 -0.079 0.000 1.042 218 V CA -0.380 61.884 62.300 -0.060 0.000 0.872 218 V CB 1.579 33.389 31.823 -0.021 0.000 0.998 218 V HN 1.317 nan 8.190 nan 0.000 0.423 219 A N 5.956 128.681 122.820 -0.159 0.000 2.331 219 A HA 0.928 5.249 4.320 0.001 0.000 0.283 219 A C 0.104 177.639 177.584 -0.082 0.000 1.142 219 A CA -0.450 51.509 52.037 -0.129 0.000 0.812 219 A CB 0.601 19.335 19.000 -0.443 0.000 1.074 219 A HN 1.023 nan 8.150 nan 0.000 0.497 220 R N 0.776 121.291 120.500 0.024 0.000 2.781 220 R HA 0.672 5.013 4.340 0.001 0.000 0.269 220 R C -1.509 174.827 176.300 0.060 0.000 1.025 220 R CA -0.818 55.278 56.100 -0.007 0.000 0.914 220 R CB 0.623 30.967 30.300 0.074 0.000 1.236 220 R HN 0.487 nan 8.270 nan 0.000 0.465 221 Y N -0.186 120.257 120.300 0.239 0.000 2.453 221 Y HA 0.420 4.971 4.550 0.001 0.000 0.344 221 Y C 0.587 176.634 175.900 0.245 0.000 1.323 221 Y CA -1.141 57.147 58.100 0.312 0.000 1.526 221 Y CB 0.605 39.176 38.460 0.185 0.000 1.603 221 Y HN 0.598 nan 8.280 nan 0.000 0.563 222 C N 1.288 120.821 119.300 0.389 0.000 2.415 222 C HA 0.190 4.651 4.460 0.001 0.000 0.369 222 C C 1.283 176.333 174.990 0.099 0.000 1.279 222 C CA -0.435 58.635 59.018 0.088 0.000 1.886 222 C CB -0.868 26.867 27.740 -0.008 0.000 2.468 222 C HN 0.894 nan 8.230 nan 0.000 0.553 223 D N 2.640 123.069 120.400 0.049 0.000 2.350 223 D HA 0.156 4.797 4.640 0.001 0.000 0.213 223 D C 0.712 177.027 176.300 0.025 0.000 1.031 223 D CA 0.276 54.307 54.000 0.052 0.000 0.861 223 D CB 0.007 40.832 40.800 0.042 0.000 0.926 223 D HN 0.678 nan 8.370 nan 0.000 0.520 224 L N 1.797 123.024 121.223 0.007 0.000 2.485 224 L HA 0.185 4.525 4.340 0.001 0.000 0.275 224 L C -1.580 175.293 176.870 0.005 0.000 1.207 224 L CA -1.474 53.365 54.840 -0.001 0.000 0.855 224 L CB -0.151 41.899 42.059 -0.015 0.000 1.114 224 L HN -0.005 nan 8.230 nan 0.000 0.485 225 P HA 0.108 nan 4.420 nan 0.000 0.269 225 P C -1.003 176.298 177.300 0.001 0.000 1.215 225 P CA -0.242 62.860 63.100 0.003 0.000 0.780 225 P CB 0.683 32.384 31.700 0.002 0.000 0.898 226 S N 1.399 117.100 115.700 0.000 0.000 2.503 226 S HA 0.284 4.754 4.470 0.001 0.000 0.301 226 S C 0.802 175.400 174.600 -0.002 0.000 1.087 226 S CA -0.794 57.405 58.200 -0.001 0.000 1.042 226 S CB 1.852 65.050 63.200 -0.003 0.000 1.043 226 S HN 0.300 nan 8.310 nan 0.000 0.489 227 K N 1.028 121.427 120.400 -0.002 0.000 2.211 227 K HA 0.248 4.569 4.320 0.001 0.000 0.201 227 K C 0.602 177.200 176.600 -0.003 0.000 1.052 227 K CA 0.551 56.837 56.287 -0.003 0.000 0.973 227 K CB -0.101 32.398 32.500 -0.002 0.000 0.766 227 K HN 0.516 nan 8.250 nan 0.000 0.466 228 L N 0.000 121.221 121.223 -0.004 0.000 2.949 228 L HA 0.000 4.341 4.340 0.001 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502