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 1g85_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QTTELTGLFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENENHPHPE 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 Q N 2.175 121.973 119.800 -0.002 0.000 2.897 2 Q HA 0.523 4.537 4.340 -0.542 0.000 0.201 2 Q C 0.290 176.289 176.000 -0.001 0.000 1.137 2 Q CA -0.112 55.690 55.803 -0.002 0.000 0.620 2 Q CB -0.103 28.632 28.738 -0.004 0.000 4.785 2 Q HN 0.790 nan 8.270 nan 0.000 0.362 3 E N 0.510 120.709 120.200 -0.001 0.000 2.397 3 E HA 0.173 4.198 4.350 -0.542 0.000 0.254 3 E C -0.494 176.105 176.600 -0.002 0.000 1.231 3 E CA -0.579 55.820 56.400 -0.000 0.000 0.954 3 E CB 0.498 30.199 29.700 0.001 0.000 1.024 3 E HN 0.360 nan 8.360 nan 0.000 0.481 4 E N 0.692 120.891 120.200 -0.001 0.000 2.232 4 E HA 0.147 4.172 4.350 -0.542 0.000 0.264 4 E C -0.558 176.040 176.600 -0.003 0.000 0.973 4 E CA -0.915 55.484 56.400 -0.002 0.000 0.849 4 E CB 1.274 30.974 29.700 0.001 0.000 1.198 4 E HN 0.455 nan 8.360 nan 0.000 0.407 5 E N 0.562 120.759 120.200 -0.004 0.000 2.437 5 E HA 0.171 4.196 4.350 -0.542 0.000 0.263 5 E C -1.126 175.473 176.600 -0.002 0.000 1.030 5 E CA 0.075 56.472 56.400 -0.006 0.000 0.934 5 E CB 0.565 30.261 29.700 -0.006 0.000 0.943 5 E HN 0.494 nan 8.360 nan 0.000 0.444 6 A N 4.222 127.040 122.820 -0.003 0.000 2.260 6 A HA 0.303 4.298 4.320 -0.542 0.000 0.314 6 A C -0.427 177.158 177.584 0.003 0.000 1.257 6 A CA -0.606 51.432 52.037 0.002 0.000 0.871 6 A CB 0.576 19.578 19.000 0.004 0.000 1.166 6 A HN 0.675 nan 8.150 nan 0.000 0.522 7 E N 2.053 122.256 120.200 0.005 0.000 2.159 7 E HA 0.088 4.113 4.350 -0.542 0.000 0.272 7 E C 0.052 176.657 176.600 0.007 0.000 1.138 7 E CA 0.289 56.693 56.400 0.006 0.000 0.915 7 E CB 0.170 29.874 29.700 0.006 0.000 1.028 7 E HN 0.568 nan 8.360 nan 0.000 0.423 8 Q N 5.028 124.834 119.800 0.009 0.000 2.347 8 Q HA 0.237 4.251 4.340 -0.542 0.000 0.262 8 Q C -1.099 174.906 176.000 0.009 0.000 0.980 8 Q CA -0.384 55.425 55.803 0.010 0.000 0.867 8 Q CB 0.747 29.499 28.738 0.024 0.000 1.242 8 Q HN 0.611 nan 8.270 nan 0.000 0.453 9 N N 5.147 123.844 118.700 -0.006 0.000 2.746 9 N HA 0.190 4.604 4.740 -0.542 0.000 0.250 9 N C -0.567 174.917 175.510 -0.044 0.000 1.146 9 N CA -0.125 52.921 53.050 -0.007 0.000 0.828 9 N CB 0.876 39.364 38.487 0.001 0.000 1.158 9 N HN 0.469 nan 8.380 nan 0.000 0.519 10 L N 0.726 121.906 121.223 -0.072 0.000 2.693 10 L HA 0.186 4.201 4.340 -0.542 0.000 0.235 10 L C 2.225 179.026 176.870 -0.116 0.000 1.127 10 L CA 0.701 55.404 54.840 -0.228 0.000 0.914 10 L CB -0.141 41.627 42.059 -0.486 0.000 1.193 10 L HN 0.373 nan 8.230 nan 0.000 0.502 11 S N 0.193 115.914 115.700 0.035 0.000 2.380 11 S HA -0.213 3.932 4.470 -0.542 0.000 0.229 11 S C 1.781 176.457 174.600 0.127 0.000 1.043 11 S CA 1.602 59.874 58.200 0.120 0.000 1.038 11 S CB 0.039 63.292 63.200 0.089 0.000 0.872 11 S HN 0.420 nan 8.310 nan 0.000 0.456 12 E N 0.445 120.689 120.200 0.075 0.000 2.478 12 E HA 0.056 4.081 4.350 -0.542 0.000 0.198 12 E C 1.479 178.153 176.600 0.124 0.000 1.046 12 E CA 0.233 56.684 56.400 0.085 0.000 0.870 12 E CB -0.234 29.496 29.700 0.050 0.000 0.818 12 E HN 0.455 nan 8.360 nan 0.000 0.527 13 L N 0.570 121.877 121.223 0.139 0.000 2.554 13 L HA 0.015 4.030 4.340 -0.542 0.000 0.226 13 L C 0.775 177.988 176.870 0.570 0.000 1.137 13 L CA 0.415 55.420 54.840 0.274 0.000 0.863 13 L CB -0.204 41.904 42.059 0.081 0.000 0.985 13 L HN -0.217 nan 8.230 nan 0.000 0.451 14 S N -0.200 115.787 115.700 0.479 0.000 2.568 14 S HA 0.550 4.695 4.470 -0.542 0.000 0.282 14 S C 0.665 175.465 174.600 0.333 0.000 1.338 14 S CA 0.325 58.785 58.200 0.433 0.000 1.045 14 S CB 0.747 64.103 63.200 0.261 0.000 0.873 14 S HN 0.510 nan 8.310 nan 0.000 0.516 15 G N 2.266 111.261 108.800 0.325 0.000 2.339 15 G HA2 0.175 3.810 3.960 -0.542 0.000 0.275 15 G HA3 0.175 3.810 3.960 -0.542 0.000 0.275 15 G C -3.563 171.487 174.900 0.251 0.000 1.323 15 G CA -1.019 44.200 45.100 0.198 0.000 0.927 15 G HN 0.475 nan 8.290 nan 0.000 0.486 16 P HA 0.431 nan 4.420 nan 0.000 0.282 16 P C -1.319 176.018 177.300 0.061 0.000 1.262 16 P CA 0.202 63.367 63.100 0.108 0.000 0.773 16 P CB 0.582 32.295 31.700 0.021 0.000 0.879 17 W N 3.386 124.768 121.300 0.135 0.000 2.864 17 W HA 0.495 4.837 4.660 -0.530 0.000 0.343 17 W C 0.229 176.910 176.519 0.270 0.000 1.109 17 W CA -0.405 57.064 57.345 0.207 0.000 1.192 17 W CB 1.784 31.401 29.460 0.261 0.000 1.426 17 W HN 0.111 nan 8.180 nan 0.000 0.529 18 R N 0.711 121.510 120.500 0.499 0.000 2.744 18 R HA 0.522 4.537 4.340 -0.542 0.000 0.279 18 R C -0.815 175.713 176.300 0.379 0.000 0.977 18 R CA -0.989 55.347 56.100 0.394 0.000 0.906 18 R CB 1.570 31.997 30.300 0.211 0.000 1.197 18 R HN 0.353 nan 8.270 nan 0.000 0.463 19 T N 1.078 115.797 114.554 0.275 0.000 2.832 19 T HA 0.197 4.222 4.350 -0.542 0.000 0.296 19 T C 1.334 175.950 174.700 -0.140 0.000 0.968 19 T CA -0.300 61.789 62.100 -0.018 0.000 1.107 19 T CB 1.220 70.024 68.868 -0.108 0.000 0.916 19 T HN 0.217 nan 8.240 nan 0.000 0.517 20 V N 2.040 121.774 119.914 -0.301 0.000 2.721 20 V HA 0.277 4.072 4.120 -0.542 0.000 0.236 20 V C -0.424 175.383 176.094 -0.478 0.000 1.116 20 V CA 0.557 62.660 62.300 -0.328 0.000 1.148 20 V CB -0.065 31.615 31.823 -0.239 0.000 0.886 20 V HN 0.812 nan 8.190 nan 0.000 0.490 21 Y N -1.110 118.998 120.300 -0.320 0.000 2.524 21 Y HA 0.722 4.945 4.550 -0.546 0.000 0.347 21 Y C -0.601 175.084 175.900 -0.359 0.000 1.005 21 Y CA -0.753 57.187 58.100 -0.267 0.000 1.025 21 Y CB 2.381 40.727 38.460 -0.190 0.000 1.275 21 Y HN -0.025 nan 8.280 nan 0.000 0.460 22 I N 1.890 122.431 120.570 -0.049 0.000 2.534 22 I HA 0.555 4.400 4.170 -0.542 0.000 0.288 22 I C -0.220 175.873 176.117 -0.039 0.000 1.077 22 I CA -0.616 60.623 61.300 -0.100 0.000 1.051 22 I CB 2.196 40.138 38.000 -0.097 0.000 1.234 22 I HN 0.765 nan 8.210 nan 0.000 0.425 23 G N 2.722 111.489 108.800 -0.055 0.000 2.454 23 G HA2 0.687 4.322 3.960 -0.542 0.000 0.329 23 G HA3 0.687 4.322 3.960 -0.542 0.000 0.329 23 G C -1.373 173.499 174.900 -0.047 0.000 1.177 23 G CA -0.477 44.591 45.100 -0.053 0.000 0.951 23 G HN 0.466 nan 8.290 nan 0.000 0.485 24 S N -1.356 114.318 115.700 -0.043 0.000 2.533 24 S HA 0.477 4.622 4.470 -0.542 0.000 0.271 24 S C 1.135 175.711 174.600 -0.040 0.000 1.143 24 S CA 0.201 58.372 58.200 -0.049 0.000 0.891 24 S CB 1.431 64.604 63.200 -0.045 0.000 1.105 24 S HN 1.069 nan 8.310 nan 0.000 0.468 25 T N 0.592 115.121 114.554 -0.041 0.000 3.035 25 T HA 0.090 4.115 4.350 -0.542 0.000 0.268 25 T C 0.553 175.239 174.700 -0.023 0.000 1.109 25 T CA 0.636 62.717 62.100 -0.030 0.000 1.119 25 T CB -0.323 68.530 68.868 -0.025 0.000 0.900 25 T HN 0.422 nan 8.240 nan 0.000 0.503 26 N N 1.997 120.682 118.700 -0.025 0.000 2.569 26 N HA 0.274 4.689 4.740 -0.542 0.000 0.254 26 N C -2.039 173.471 175.510 -0.000 0.000 1.004 26 N CA -2.379 50.665 53.050 -0.010 0.000 0.904 26 N CB 2.213 40.695 38.487 -0.008 0.000 1.165 26 N HN -0.021 nan 8.380 nan 0.000 0.513 27 P HA -0.167 nan 4.420 nan 0.000 0.217 27 P C 0.614 177.931 177.300 0.029 0.000 1.148 27 P CA 1.267 64.376 63.100 0.014 0.000 0.828 27 P CB 0.646 32.352 31.700 0.011 0.000 0.783 28 E N 0.186 120.405 120.200 0.031 0.000 2.130 28 E HA -0.184 3.841 4.350 -0.542 0.000 0.196 28 E C 2.023 178.662 176.600 0.066 0.000 0.998 28 E CA 1.044 57.469 56.400 0.042 0.000 0.806 28 E CB -0.246 29.477 29.700 0.038 0.000 0.738 28 E HN 0.233 nan 8.360 nan 0.000 0.459 29 K N 0.470 120.918 120.400 0.080 0.000 2.209 29 K HA -0.115 3.880 4.320 -0.542 0.000 0.204 29 K C 2.057 178.766 176.600 0.181 0.000 1.048 29 K CA 1.011 57.389 56.287 0.151 0.000 0.940 29 K CB -0.075 32.503 32.500 0.129 0.000 0.729 29 K HN 0.441 nan 8.250 nan 0.000 0.451 30 I N -2.703 117.935 120.570 0.114 0.000 4.154 30 I HA 0.147 3.992 4.170 -0.542 0.000 0.334 30 I C 0.333 176.497 176.117 0.078 0.000 1.371 30 I CA -0.530 60.835 61.300 0.108 0.000 1.110 30 I CB 0.176 38.221 38.000 0.076 0.000 1.085 30 I HN -0.171 nan 8.210 nan 0.000 0.398 31 Q N 2.482 122.322 119.800 0.067 0.000 2.500 31 Q HA 0.197 4.211 4.340 -0.542 0.000 0.215 31 Q C -0.134 175.901 176.000 0.057 0.000 1.062 31 Q CA -0.348 55.488 55.803 0.055 0.000 0.996 31 Q CB 0.609 29.373 28.738 0.043 0.000 1.239 31 Q HN 0.313 nan 8.270 nan 0.000 0.578 32 E N 1.450 121.681 120.200 0.051 0.000 2.529 32 E HA -0.259 3.765 4.350 -0.542 0.000 0.259 32 E C 0.001 176.610 176.600 0.015 0.000 0.966 32 E CA 0.486 56.910 56.400 0.040 0.000 0.937 32 E CB 0.069 29.789 29.700 0.034 0.000 0.923 32 E HN 0.672 nan 8.360 nan 0.000 0.468 33 N N 0.467 119.160 118.700 -0.011 0.000 2.965 33 N HA -0.146 4.268 4.740 -0.542 0.000 0.232 33 N C 0.294 175.806 175.510 0.004 0.000 0.913 33 N CA 0.393 53.424 53.050 -0.032 0.000 0.981 33 N CB -0.670 37.799 38.487 -0.031 0.000 1.077 33 N HN 0.609 nan 8.380 nan 0.000 0.589 34 G N 0.957 109.780 108.800 0.039 0.000 2.483 34 G HA2 0.282 3.917 3.960 -0.542 0.000 0.248 34 G HA3 0.282 3.917 3.960 -0.542 0.000 0.248 34 G C -0.874 174.076 174.900 0.083 0.000 1.248 34 G CA -0.573 44.571 45.100 0.074 0.000 0.838 34 G HN 0.064 nan 8.290 nan 0.000 0.566 35 P HA -0.061 nan 4.420 nan 0.000 0.222 35 P C 0.642 177.895 177.300 -0.077 0.000 1.147 35 P CA 0.970 64.052 63.100 -0.029 0.000 0.790 35 P CB 0.166 31.773 31.700 -0.154 0.000 0.780 36 F N -0.419 119.611 119.950 0.134 0.000 2.639 36 F HA 0.276 4.550 4.527 -0.421 0.000 0.300 36 F C 1.573 177.405 175.800 0.053 0.000 1.109 36 F CA -0.469 57.600 58.000 0.116 0.000 1.335 36 F CB -0.083 38.961 39.000 0.073 0.000 1.014 36 F HN -0.273 nan 8.300 nan 0.000 0.537 37 R N 1.894 122.495 120.500 0.168 0.000 3.701 37 R HA 0.120 4.135 4.340 -0.542 0.000 0.210 37 R C -0.293 176.068 176.300 0.102 0.000 1.598 37 R CA -0.017 56.138 56.100 0.092 0.000 1.427 37 R CB -0.519 29.848 30.300 0.111 0.000 1.339 37 R HN 0.139 nan 8.270 nan 0.000 0.720 38 T N -0.198 114.392 114.554 0.060 0.000 2.744 38 T HA 0.231 4.255 4.350 -0.542 0.000 0.291 38 T C -0.426 174.395 174.700 0.201 0.000 0.957 38 T CA -0.540 61.661 62.100 0.169 0.000 1.002 38 T CB 0.628 69.424 68.868 -0.120 0.000 0.919 38 T HN 0.253 nan 8.240 nan 0.000 0.468 39 Y N 3.208 123.789 120.300 0.468 0.000 2.535 39 Y HA 0.401 4.625 4.550 -0.544 0.000 0.349 39 Y C 0.332 176.574 175.900 0.571 0.000 0.992 39 Y CA -1.432 56.929 58.100 0.435 0.000 1.248 39 Y CB 0.046 38.712 38.460 0.342 0.000 1.124 39 Y HN 0.566 nan 8.280 nan 0.000 0.520 40 F N 3.176 123.352 119.950 0.375 0.000 2.553 40 F HA 0.150 4.346 4.527 -0.551 0.000 0.356 40 F C 1.315 177.303 175.800 0.313 0.000 1.142 40 F CA -0.133 58.079 58.000 0.354 0.000 1.322 40 F CB 0.745 39.935 39.000 0.317 0.000 1.126 40 F HN 0.529 nan 8.300 nan 0.000 0.599 41 R N 0.208 120.933 120.500 0.375 0.000 2.302 41 R HA 0.183 4.198 4.340 -0.542 0.000 0.187 41 R C -0.470 175.963 176.300 0.223 0.000 0.904 41 R CA -0.076 56.169 56.100 0.241 0.000 1.105 41 R CB 0.601 30.993 30.300 0.153 0.000 1.239 41 R HN 0.566 nan 8.270 nan 0.000 0.620 42 E N 0.290 120.614 120.200 0.207 0.000 2.372 42 E HA 0.474 4.499 4.350 -0.542 0.000 0.279 42 E C -1.885 174.780 176.600 0.110 0.000 0.946 42 E CA -0.417 56.097 56.400 0.189 0.000 0.769 42 E CB 1.935 31.660 29.700 0.040 0.000 1.230 42 E HN -0.043 nan 8.360 nan 0.000 0.442 43 L N 2.817 124.070 121.223 0.050 0.000 2.410 43 L HA 0.702 4.717 4.340 -0.542 0.000 0.270 43 L C -1.213 175.493 176.870 -0.272 0.000 0.983 43 L CA -1.210 53.404 54.840 -0.375 0.000 0.822 43 L CB 2.109 43.671 42.059 -0.830 0.000 1.285 43 L HN 0.337 nan 8.230 nan 0.000 0.409 44 V N 2.853 122.519 119.914 -0.413 0.000 2.483 44 V HA 0.452 4.247 4.120 -0.542 0.000 0.297 44 V C -0.791 175.082 176.094 -0.367 0.000 1.027 44 V CA -0.454 61.725 62.300 -0.202 0.000 0.855 44 V CB 1.716 33.536 31.823 -0.004 0.000 0.995 44 V HN 0.379 nan 8.190 nan 0.000 0.424 45 F N 2.677 122.607 119.950 -0.034 0.000 2.420 45 F HA 0.543 4.752 4.527 -0.531 0.000 0.342 45 F C 0.283 176.097 175.800 0.023 0.000 1.113 45 F CA -0.477 57.508 58.000 -0.025 0.000 1.059 45 F CB 1.515 40.501 39.000 -0.024 0.000 1.128 45 F HN 0.407 nan 8.300 nan 0.000 0.475 46 D N 3.133 123.658 120.400 0.207 0.000 2.462 46 D HA 0.147 4.462 4.640 -0.542 0.000 0.245 46 D C 0.266 176.653 176.300 0.145 0.000 1.122 46 D CA -0.297 53.790 54.000 0.144 0.000 0.864 46 D CB 0.892 41.753 40.800 0.100 0.000 1.098 46 D HN 0.490 nan 8.370 nan 0.000 0.541 47 D N 2.588 123.062 120.400 0.123 0.000 2.219 47 D HA -0.120 4.195 4.640 -0.542 0.000 0.205 47 D C 1.122 177.463 176.300 0.068 0.000 0.970 47 D CA 0.961 55.018 54.000 0.095 0.000 0.851 47 D CB 0.585 41.426 40.800 0.069 0.000 0.943 47 D HN 0.607 nan 8.370 nan 0.000 0.488 48 E N 0.282 120.519 120.200 0.062 0.000 2.076 48 E HA -0.023 4.002 4.350 -0.542 0.000 0.190 48 E C 1.760 178.385 176.600 0.042 0.000 0.979 48 E CA 0.608 57.034 56.400 0.045 0.000 0.807 48 E CB 0.264 29.988 29.700 0.040 0.000 0.761 48 E HN -0.039 nan 8.360 nan 0.000 0.454 49 K N -0.318 120.114 120.400 0.054 0.000 2.393 49 K HA 0.112 4.107 4.320 -0.542 0.000 0.193 49 K C 0.731 177.364 176.600 0.055 0.000 1.026 49 K CA 0.681 56.997 56.287 0.049 0.000 1.064 49 K CB 0.673 33.205 32.500 0.053 0.000 0.833 49 K HN 0.248 nan 8.250 nan 0.000 0.521 50 G N 3.011 111.856 108.800 0.075 0.000 2.314 50 G HA2 -0.272 3.363 3.960 -0.542 0.000 0.292 50 G HA3 -0.272 3.363 3.960 -0.542 0.000 0.292 50 G C 0.176 175.163 174.900 0.144 0.000 1.059 50 G CA 0.986 46.139 45.100 0.088 0.000 0.982 50 G HN 0.406 nan 8.290 nan 0.000 0.505 51 T N -3.857 110.809 114.554 0.186 0.000 2.864 51 T HA 0.814 4.839 4.350 -0.542 0.000 0.289 51 T C -0.641 174.162 174.700 0.173 0.000 1.082 51 T CA -0.541 61.682 62.100 0.205 0.000 1.009 51 T CB 3.190 72.127 68.868 0.114 0.000 1.234 51 T HN 1.018 nan 8.240 nan 0.000 0.526 52 V N 1.071 121.021 119.914 0.060 0.000 2.668 52 V HA 0.442 4.237 4.120 -0.542 0.000 0.304 52 V C -1.480 174.431 176.094 -0.304 0.000 1.071 52 V CA -0.889 61.233 62.300 -0.295 0.000 0.894 52 V CB 1.915 33.429 31.823 -0.516 0.000 1.008 52 V HN 1.044 nan 8.190 nan 0.000 0.425 53 D N 4.089 124.255 120.400 -0.391 0.000 2.280 53 D HA 0.606 4.921 4.640 -0.542 0.000 0.236 53 D C -0.893 175.104 176.300 -0.505 0.000 1.082 53 D CA -0.008 53.839 54.000 -0.255 0.000 0.834 53 D CB 1.303 42.119 40.800 0.027 0.000 1.100 53 D HN 0.323 nan 8.370 nan 0.000 0.486 54 F N 2.082 121.760 119.950 -0.453 0.000 2.420 54 F HA 0.415 4.685 4.527 -0.428 0.000 0.342 54 F C -0.387 175.105 175.800 -0.514 0.000 1.113 54 F CA -0.668 57.045 58.000 -0.479 0.000 1.059 54 F CB 0.835 39.570 39.000 -0.441 0.000 1.128 54 F HN 0.278 nan 8.300 nan 0.000 0.475 55 Y N 4.449 124.723 120.300 -0.043 0.000 2.326 55 Y HA 0.529 4.772 4.550 -0.512 0.000 0.329 55 Y C -0.555 175.330 175.900 -0.025 0.000 0.973 55 Y CA -1.219 56.840 58.100 -0.069 0.000 1.162 55 Y CB 1.169 39.588 38.460 -0.068 0.000 1.147 55 Y HN 0.479 nan 8.280 nan 0.000 0.456 56 F N -1.230 118.714 119.950 -0.009 0.000 2.715 56 F HA 0.884 4.944 4.527 -0.779 0.000 0.318 56 F C -0.972 174.926 175.800 0.164 0.000 1.141 56 F CA -1.405 56.626 58.000 0.052 0.000 0.950 56 F CB 1.345 40.313 39.000 -0.052 0.000 1.374 56 F HN 0.107 nan 8.300 nan 0.000 0.477 57 S N 0.741 116.756 115.700 0.526 0.000 2.513 57 S HA 0.854 4.999 4.470 -0.542 0.000 0.299 57 S C -1.009 174.044 174.600 0.754 0.000 1.087 57 S CA -0.622 57.890 58.200 0.521 0.000 1.012 57 S CB 1.866 65.353 63.200 0.478 0.000 1.044 57 S HN 1.041 nan 8.310 nan 0.000 0.485 58 V N 0.184 120.464 119.914 0.610 0.000 2.971 58 V HA 0.646 4.441 4.120 -0.542 0.000 0.309 58 V C -0.905 175.218 176.094 0.048 0.000 1.130 58 V CA -1.098 61.457 62.300 0.425 0.000 0.964 58 V CB 1.814 33.854 31.823 0.361 0.000 1.029 58 V HN 0.793 nan 8.190 nan 0.000 0.427 59 K N 2.738 122.894 120.400 -0.407 0.000 2.234 59 K HA 0.618 4.612 4.320 -0.542 0.000 0.277 59 K C -0.904 175.494 176.600 -0.337 0.000 1.038 59 K CA -0.694 55.118 56.287 -0.791 0.000 0.888 59 K CB 0.800 32.494 32.500 -1.344 0.000 1.091 59 K HN 0.727 nan 8.250 nan 0.000 0.467 60 R N 3.226 123.580 120.500 -0.242 0.000 2.513 60 R HA 0.157 4.172 4.340 -0.542 0.000 0.301 60 R C -0.983 175.245 176.300 -0.120 0.000 0.968 60 R CA -0.608 55.415 56.100 -0.129 0.000 0.872 60 R CB 1.269 31.532 30.300 -0.062 0.000 1.177 60 R HN 0.833 nan 8.270 nan 0.000 0.444 61 D N 1.598 121.941 120.400 -0.095 0.000 2.751 61 D HA -0.184 4.131 4.640 -0.542 0.000 0.233 61 D C 0.802 177.049 176.300 -0.088 0.000 1.149 61 D CA 1.810 55.767 54.000 -0.073 0.000 0.682 61 D CB -0.972 39.798 40.800 -0.050 0.000 1.068 61 D HN 1.032 nan 8.370 nan 0.000 0.429 62 G N -1.291 107.429 108.800 -0.133 0.000 2.148 62 G HA2 -0.340 3.295 3.960 -0.542 0.000 0.254 62 G HA3 -0.340 3.295 3.960 -0.542 0.000 0.254 62 G C 0.170 174.973 174.900 -0.161 0.000 0.981 62 G CA 0.656 45.672 45.100 -0.140 0.000 0.670 62 G HN 0.347 nan 8.290 nan 0.000 0.528 63 K N -0.945 119.339 120.400 -0.194 0.000 2.371 63 K HA 0.497 4.492 4.320 -0.542 0.000 0.251 63 K C -0.689 175.790 176.600 -0.202 0.000 0.934 63 K CA -1.103 55.103 56.287 -0.136 0.000 0.798 63 K CB 1.173 33.646 32.500 -0.046 0.000 1.204 63 K HN 0.173 nan 8.250 nan 0.000 0.427 64 W N 1.839 123.113 121.300 -0.044 0.000 2.315 64 W HA 0.306 4.635 4.660 -0.551 0.000 0.316 64 W C 0.366 176.901 176.519 0.028 0.000 1.211 64 W CA -0.201 57.142 57.345 -0.002 0.000 1.201 64 W CB 0.937 30.385 29.460 -0.021 0.000 1.184 64 W HN 0.169 nan 8.180 nan 0.000 0.544 65 K N 2.734 123.317 120.400 0.306 0.000 2.378 65 K HA 0.324 4.319 4.320 -0.542 0.000 0.252 65 K C -0.780 175.931 176.600 0.185 0.000 0.931 65 K CA -0.693 55.705 56.287 0.185 0.000 0.794 65 K CB 0.997 33.557 32.500 0.099 0.000 1.181 65 K HN 0.250 nan 8.250 nan 0.000 0.425 66 N N 1.814 120.578 118.700 0.106 0.000 2.422 66 N HA 0.309 4.724 4.740 -0.542 0.000 0.266 66 N C -1.019 174.441 175.510 -0.084 0.000 1.007 66 N CA -0.352 52.726 53.050 0.047 0.000 0.941 66 N CB 1.488 40.020 38.487 0.075 0.000 1.115 66 N HN 0.127 nan 8.380 nan 0.000 0.492 67 V N 1.742 121.458 119.914 -0.329 0.000 2.715 67 V HA 0.306 4.101 4.120 -0.542 0.000 0.310 67 V C -0.466 175.293 176.094 -0.558 0.000 1.054 67 V CA -0.723 61.255 62.300 -0.536 0.000 0.928 67 V CB 1.772 33.009 31.823 -0.976 0.000 1.007 67 V HN 0.684 nan 8.190 nan 0.000 0.437 68 H N 2.292 121.083 119.070 -0.466 0.000 2.658 68 H HA 0.767 5.011 4.556 -0.520 0.000 0.337 68 H C -1.547 173.574 175.328 -0.345 0.000 1.009 68 H CA -0.551 55.197 56.048 -0.500 0.000 1.231 68 H CB 1.751 31.299 29.762 -0.356 0.000 1.508 68 H HN 0.393 nan 8.280 nan 0.000 0.517 69 V N 5.796 125.329 119.914 -0.636 0.000 2.656 69 V HA 0.345 4.140 4.120 -0.542 0.000 0.307 69 V C -0.313 175.563 176.094 -0.363 0.000 1.051 69 V CA -0.975 61.072 62.300 -0.423 0.000 0.893 69 V CB 1.853 33.574 31.823 -0.170 0.000 0.999 69 V HN 0.727 nan 8.190 nan 0.000 0.426 70 K N 2.729 122.960 120.400 -0.280 0.000 2.235 70 K HA 0.806 4.801 4.320 -0.542 0.000 0.266 70 K C -0.469 176.176 176.600 0.075 0.000 0.980 70 K CA -0.310 55.915 56.287 -0.102 0.000 0.849 70 K CB 1.623 34.054 32.500 -0.114 0.000 1.098 70 K HN 0.881 nan 8.250 nan 0.000 0.445 71 A N 2.624 125.568 122.820 0.206 0.000 2.340 71 A HA 0.591 4.586 4.320 -0.542 0.000 0.331 71 A C -0.793 176.942 177.584 0.252 0.000 1.140 71 A CA -0.568 51.647 52.037 0.296 0.000 0.801 71 A CB 1.459 20.820 19.000 0.602 0.000 1.234 71 A HN 0.626 nan 8.150 nan 0.000 0.469 72 T N 1.989 116.646 114.554 0.170 0.000 2.824 72 T HA 0.370 4.394 4.350 -0.542 0.000 0.282 72 T C -0.040 174.625 174.700 -0.057 0.000 0.993 72 T CA -0.559 61.593 62.100 0.086 0.000 0.967 72 T CB 1.226 70.108 68.868 0.023 0.000 0.960 72 T HN 0.699 nan 8.240 nan 0.000 0.441 73 K N 2.340 122.612 120.400 -0.213 0.000 2.219 73 K HA 0.262 4.256 4.320 -0.542 0.000 0.258 73 K C -0.225 176.177 176.600 -0.329 0.000 1.008 73 K CA -0.192 55.728 56.287 -0.611 0.000 0.928 73 K CB 0.556 32.674 32.500 -0.638 0.000 0.983 73 K HN 0.603 nan 8.250 nan 0.000 0.484 74 Q N 1.174 120.772 119.800 -0.336 0.000 2.458 74 Q HA 0.143 4.158 4.340 -0.542 0.000 0.282 74 Q C -0.127 175.776 176.000 -0.161 0.000 1.106 74 Q CA -1.014 54.673 55.803 -0.192 0.000 0.814 74 Q CB 1.471 30.115 28.738 -0.158 0.000 1.425 74 Q HN 0.582 nan 8.270 nan 0.000 0.437 75 D N 0.888 121.224 120.400 -0.105 0.000 2.158 75 D HA -0.213 4.102 4.640 -0.542 0.000 0.197 75 D C 1.207 177.460 176.300 -0.079 0.000 0.995 75 D CA 1.444 55.397 54.000 -0.079 0.000 0.846 75 D CB -0.031 40.736 40.800 -0.055 0.000 0.941 75 D HN 0.594 nan 8.370 nan 0.000 0.456 76 D N -0.392 119.957 120.400 -0.085 0.000 2.190 76 D HA -0.144 4.171 4.640 -0.542 0.000 0.200 76 D C 1.760 178.012 176.300 -0.079 0.000 0.992 76 D CA 2.060 56.017 54.000 -0.071 0.000 0.854 76 D CB -0.099 40.657 40.800 -0.073 0.000 0.936 76 D HN 0.354 nan 8.370 nan 0.000 0.462 77 G N -1.046 107.674 108.800 -0.134 0.000 2.238 77 G HA2 -0.238 3.396 3.960 -0.542 0.000 0.217 77 G HA3 -0.238 3.396 3.960 -0.542 0.000 0.217 77 G C 0.650 175.437 174.900 -0.189 0.000 0.996 77 G CA 0.783 45.799 45.100 -0.139 0.000 0.632 77 G HN 0.696 nan 8.290 nan 0.000 0.503 78 T N -1.373 113.075 114.554 -0.177 0.000 2.788 78 T HA 0.671 4.696 4.350 -0.542 0.000 0.280 78 T C -0.140 174.333 174.700 -0.378 0.000 0.984 78 T CA -0.314 61.696 62.100 -0.150 0.000 0.972 78 T CB 1.699 70.504 68.868 -0.105 0.000 1.039 78 T HN 0.406 nan 8.240 nan 0.000 0.530 79 Y N -0.647 119.350 120.300 -0.504 0.000 2.485 79 Y HA 0.566 4.791 4.550 -0.542 0.000 0.345 79 Y C 0.116 175.688 175.900 -0.546 0.000 0.998 79 Y CA -1.196 56.537 58.100 -0.611 0.000 1.059 79 Y CB 2.132 39.948 38.460 -1.073 0.000 1.234 79 Y HN 0.738 nan 8.280 nan 0.000 0.461 80 V N -0.273 119.559 119.914 -0.136 0.000 2.769 80 V HA 1.067 4.862 4.120 -0.542 0.000 0.312 80 V C -0.656 175.463 176.094 0.041 0.000 1.061 80 V CA -0.947 61.322 62.300 -0.052 0.000 0.931 80 V CB 1.296 33.095 31.823 -0.039 0.000 1.010 80 V HN 1.045 nan 8.190 nan 0.000 0.433 81 A N 2.185 125.058 122.820 0.087 0.000 2.608 81 A HA 0.701 4.696 4.320 -0.542 0.000 0.292 81 A C -1.557 176.092 177.584 0.107 0.000 1.066 81 A CA -0.660 51.444 52.037 0.111 0.000 0.676 81 A CB 1.713 20.816 19.000 0.171 0.000 1.277 81 A HN 0.844 nan 8.150 nan 0.000 0.413 82 D N 0.749 121.201 120.400 0.088 0.000 2.280 82 D HA 0.551 4.866 4.640 -0.542 0.000 0.236 82 D C -1.676 174.720 176.300 0.160 0.000 1.082 82 D CA 0.824 54.878 54.000 0.089 0.000 0.834 82 D CB 1.555 42.380 40.800 0.043 0.000 1.100 82 D HN 0.505 nan 8.370 nan 0.000 0.486 83 Y N 1.981 122.285 120.300 0.006 0.000 2.246 83 Y HA 0.020 4.547 4.550 -0.038 0.000 0.315 83 Y C -0.618 175.276 175.900 -0.010 0.000 1.251 83 Y CA -0.686 57.400 58.100 -0.023 0.000 1.212 83 Y CB 0.531 38.965 38.460 -0.044 0.000 1.277 83 Y HN 0.230 nan 8.280 nan 0.000 0.398 84 E N 3.375 123.218 120.200 -0.596 0.000 2.360 84 E HA -0.164 3.860 4.350 -0.542 0.000 0.238 84 E C 0.511 177.031 176.600 -0.134 0.000 1.186 84 E CA 1.891 58.021 56.400 -0.450 0.000 0.719 84 E CB -1.296 27.986 29.700 -0.697 0.000 1.236 84 E HN 1.574 nan 8.360 nan 0.000 0.386 85 G N -0.845 107.908 108.800 -0.078 0.000 2.342 85 G HA2 -0.132 3.503 3.960 -0.542 0.000 0.220 85 G HA3 -0.132 3.503 3.960 -0.542 0.000 0.220 85 G C -0.995 173.925 174.900 0.034 0.000 1.243 85 G CA -0.433 44.659 45.100 -0.013 0.000 1.083 85 G HN 0.074 nan 8.290 nan 0.000 0.500 86 Q N 0.475 120.301 119.800 0.042 0.000 2.245 86 Q HA 0.575 4.590 4.340 -0.542 0.000 0.256 86 Q C -0.654 175.394 176.000 0.080 0.000 0.942 86 Q CA -0.460 55.374 55.803 0.052 0.000 0.896 86 Q CB 1.593 30.346 28.738 0.025 0.000 1.272 86 Q HN 0.524 nan 8.270 nan 0.000 0.442 87 N N 0.077 118.836 118.700 0.098 0.000 2.225 87 N HA 0.478 4.893 4.740 -0.542 0.000 0.298 87 N C -1.511 174.046 175.510 0.077 0.000 1.076 87 N CA -0.518 52.604 53.050 0.121 0.000 0.792 87 N CB 2.355 40.975 38.487 0.222 0.000 1.498 87 N HN 0.139 nan 8.380 nan 0.000 0.474 88 V N 2.611 122.552 119.914 0.045 0.000 2.357 88 V HA 0.476 4.271 4.120 -0.542 0.000 0.281 88 V C -1.193 174.913 176.094 0.020 0.000 1.015 88 V CA -0.713 61.574 62.300 -0.022 0.000 0.827 88 V CB -0.408 31.383 31.823 -0.053 0.000 1.018 88 V HN 0.645 nan 8.190 nan 0.000 0.432 89 F N 2.981 122.947 119.950 0.027 0.000 2.522 89 F HA 0.949 5.140 4.527 -0.560 0.000 0.324 89 F C -0.570 175.296 175.800 0.110 0.000 1.077 89 F CA -1.598 56.412 58.000 0.017 0.000 0.944 89 F CB 1.659 40.674 39.000 0.024 0.000 1.175 89 F HN 0.314 nan 8.300 nan 0.000 0.468 90 K N 3.633 124.244 120.400 0.352 0.000 2.397 90 K HA 0.581 4.576 4.320 -0.542 0.000 0.253 90 K C -1.541 175.274 176.600 0.358 0.000 0.932 90 K CA -0.537 55.927 56.287 0.294 0.000 0.795 90 K CB 1.374 33.977 32.500 0.171 0.000 1.159 90 K HN 0.843 nan 8.250 nan 0.000 0.424 91 I N 5.959 126.731 120.570 0.337 0.000 2.322 91 I HA 0.055 3.900 4.170 -0.542 0.000 0.292 91 I C 0.778 177.015 176.117 0.200 0.000 1.060 91 I CA -0.415 61.041 61.300 0.260 0.000 1.309 91 I CB 1.204 39.335 38.000 0.220 0.000 1.415 91 I HN 0.517 nan 8.210 nan 0.000 0.492 92 V N 4.021 124.050 119.914 0.192 0.000 2.446 92 V HA -0.041 3.754 4.120 -0.542 0.000 0.244 92 V C 0.889 177.068 176.094 0.142 0.000 1.039 92 V CA 1.025 63.421 62.300 0.159 0.000 1.045 92 V CB 0.077 31.991 31.823 0.152 0.000 0.681 92 V HN 0.829 nan 8.190 nan 0.000 0.459 93 S N -0.135 115.664 115.700 0.166 0.000 2.548 93 S HA 0.715 4.860 4.470 -0.542 0.000 0.276 93 S C -1.492 173.179 174.600 0.117 0.000 1.129 93 S CA -0.549 57.763 58.200 0.187 0.000 0.931 93 S CB 2.240 65.612 63.200 0.285 0.000 1.068 93 S HN 0.165 nan 8.310 nan 0.000 0.480 94 L N 3.023 124.243 121.223 -0.005 0.000 2.472 94 L HA 0.903 4.918 4.340 -0.542 0.000 0.260 94 L C -0.547 176.188 176.870 -0.226 0.000 0.963 94 L CA 0.422 55.152 54.840 -0.182 0.000 0.829 94 L CB 2.022 44.031 42.059 -0.084 0.000 1.348 94 L HN 1.189 nan 8.230 nan 0.000 0.408 95 S N 2.674 118.181 115.700 -0.322 0.000 2.752 95 S HA 0.598 4.742 4.470 -0.542 0.000 0.284 95 S C 0.370 174.963 174.600 -0.012 0.000 1.189 95 S CA -0.730 57.397 58.200 -0.122 0.000 0.835 95 S CB 1.412 64.592 63.200 -0.033 0.000 1.192 95 S HN 0.539 nan 8.310 nan 0.000 0.506 96 R N 0.819 121.333 120.500 0.022 0.000 2.241 96 R HA 0.106 4.121 4.340 -0.542 0.000 0.224 96 R C 1.965 178.254 176.300 -0.018 0.000 1.101 96 R CA 1.918 58.034 56.100 0.026 0.000 0.995 96 R CB -0.978 29.329 30.300 0.012 0.000 0.870 96 R HN 0.900 nan 8.270 nan 0.000 0.463 97 T N -3.677 110.888 114.554 0.017 0.000 2.959 97 T HA 0.143 4.168 4.350 -0.542 0.000 0.254 97 T C 0.191 174.949 174.700 0.096 0.000 1.003 97 T CA -0.161 61.927 62.100 -0.020 0.000 0.950 97 T CB -0.085 68.811 68.868 0.046 0.000 1.090 97 T HN 0.437 nan 8.240 nan 0.000 0.503 98 H N -0.419 118.783 119.070 0.220 0.000 2.985 98 H HA 0.791 5.021 4.556 -0.543 0.000 0.360 98 H C -1.686 173.935 175.328 0.487 0.000 1.221 98 H CA -1.523 54.745 56.048 0.367 0.000 1.121 98 H CB 1.507 31.391 29.762 0.205 0.000 1.854 98 H HN 0.196 nan 8.280 nan 0.000 0.551 99 L N 2.074 123.601 121.223 0.507 0.000 2.470 99 L HA 0.620 4.635 4.340 -0.542 0.000 0.268 99 L C -1.827 175.288 176.870 0.408 0.000 0.964 99 L CA -0.639 54.385 54.840 0.307 0.000 0.839 99 L CB 2.010 44.138 42.059 0.116 0.000 1.276 99 L HN 0.677 nan 8.230 nan 0.000 0.403 100 V N 4.780 124.891 119.914 0.329 0.000 2.409 100 V HA 0.963 4.758 4.120 -0.542 0.000 0.291 100 V C 0.131 176.367 176.094 0.238 0.000 1.020 100 V CA 0.091 62.550 62.300 0.264 0.000 0.848 100 V CB 1.049 33.006 31.823 0.224 0.000 0.990 100 V HN 1.044 nan 8.190 nan 0.000 0.430 101 A N 3.429 126.400 122.820 0.251 0.000 2.479 101 A HA 0.825 4.820 4.320 -0.542 0.000 0.296 101 A C -1.105 176.639 177.584 0.267 0.000 1.121 101 A CA -0.640 51.553 52.037 0.260 0.000 0.743 101 A CB 1.756 20.904 19.000 0.246 0.000 1.323 101 A HN 0.970 nan 8.150 nan 0.000 0.415 102 H N 1.746 120.911 119.070 0.158 0.000 2.609 102 H HA 0.480 4.712 4.556 -0.538 0.000 0.344 102 H C -1.453 173.964 175.328 0.149 0.000 1.040 102 H CA -0.572 55.544 56.048 0.113 0.000 1.216 102 H CB 1.093 30.911 29.762 0.093 0.000 1.529 102 H HN 0.736 nan 8.280 nan 0.000 0.519 103 N N 5.854 124.613 118.700 0.099 0.000 2.258 103 N HA 0.249 4.663 4.740 -0.542 0.000 0.299 103 N C -1.226 174.214 175.510 -0.116 0.000 1.047 103 N CA -0.532 52.506 53.050 -0.019 0.000 0.814 103 N CB 1.882 40.397 38.487 0.047 0.000 1.413 103 N HN 0.571 nan 8.380 nan 0.000 0.478 104 I N 2.741 123.226 120.570 -0.143 0.000 2.362 104 I HA 0.252 4.097 4.170 -0.542 0.000 0.289 104 I C -0.042 176.041 176.117 -0.056 0.000 0.994 104 I CA -0.758 60.481 61.300 -0.101 0.000 1.158 104 I CB 1.471 39.408 38.000 -0.105 0.000 1.315 104 I HN 0.422 nan 8.210 nan 0.000 0.451 105 N N 6.196 124.847 118.700 -0.083 0.000 2.321 105 N HA 0.501 4.916 4.740 -0.542 0.000 0.299 105 N C -1.702 173.798 175.510 -0.017 0.000 1.048 105 N CA -0.353 52.675 53.050 -0.037 0.000 0.836 105 N CB 2.622 41.035 38.487 -0.123 0.000 1.269 105 N HN 0.259 nan 8.380 nan 0.000 0.486 106 V N 3.266 123.190 119.914 0.017 0.000 2.376 106 V HA 0.165 3.960 4.120 -0.542 0.000 0.287 106 V C -0.224 175.880 176.094 0.017 0.000 1.015 106 V CA -0.862 61.446 62.300 0.013 0.000 0.834 106 V CB 1.145 32.974 31.823 0.009 0.000 1.001 106 V HN 0.802 nan 8.190 nan 0.000 0.428 107 D N 4.232 124.641 120.400 0.015 0.000 2.414 107 D HA 0.114 4.428 4.640 -0.542 0.000 0.259 107 D C 1.185 177.444 176.300 -0.069 0.000 1.269 107 D CA -0.641 53.350 54.000 -0.016 0.000 1.028 107 D CB 0.649 41.448 40.800 -0.002 0.000 1.093 107 D HN 0.527 nan 8.370 nan 0.000 0.545 108 K N -1.407 118.887 120.400 -0.177 0.000 2.519 108 K HA -0.152 3.843 4.320 -0.542 0.000 0.196 108 K C 0.457 176.886 176.600 -0.284 0.000 1.041 108 K CA 0.960 57.091 56.287 -0.260 0.000 0.954 108 K CB -0.368 31.914 32.500 -0.363 0.000 0.774 108 K HN 0.388 nan 8.250 nan 0.000 0.480 109 H N -0.207 118.863 119.070 0.000 0.000 2.592 109 H HA 0.192 4.426 4.556 -0.536 0.000 0.279 109 H C 1.058 176.386 175.328 0.001 0.000 1.089 109 H CA 0.273 56.321 56.048 -0.000 0.000 1.150 109 H CB 1.050 30.812 29.762 0.000 0.000 1.575 109 H HN 0.519 nan 8.280 nan 0.000 0.547 110 G N 1.419 110.265 108.800 0.076 0.000 2.162 110 G HA2 -0.294 3.340 3.960 -0.542 0.000 0.260 110 G HA3 -0.294 3.340 3.960 -0.542 0.000 0.260 110 G C 0.235 175.163 174.900 0.047 0.000 0.976 110 G CA -0.058 45.072 45.100 0.050 0.000 0.655 110 G HN 0.442 nan 8.290 nan 0.000 0.533 111 Q N 0.951 120.789 119.800 0.064 0.000 2.297 111 Q HA 0.431 4.446 4.340 -0.542 0.000 0.267 111 Q C -0.136 175.879 176.000 0.024 0.000 1.006 111 Q CA 0.425 56.257 55.803 0.047 0.000 0.896 111 Q CB 0.752 29.529 28.738 0.065 0.000 1.186 111 Q HN 0.243 nan 8.270 nan 0.000 0.392 112 T N 2.670 117.231 114.554 0.013 0.000 2.799 112 T HA 0.358 4.383 4.350 -0.542 0.000 0.286 112 T C -0.248 174.443 174.700 -0.015 0.000 0.973 112 T CA -0.363 61.736 62.100 -0.001 0.000 1.035 112 T CB 1.028 69.898 68.868 0.004 0.000 0.932 112 T HN 0.421 nan 8.240 nan 0.000 0.469 113 T N 3.821 118.349 114.554 -0.043 0.000 2.879 113 T HA 0.354 4.379 4.350 -0.542 0.000 0.290 113 T C -0.557 174.092 174.700 -0.085 0.000 0.993 113 T CA -0.848 61.207 62.100 -0.074 0.000 0.975 113 T CB 1.515 70.305 68.868 -0.130 0.000 0.981 113 T HN 0.509 nan 8.240 nan 0.000 0.439 114 E N 2.682 122.859 120.200 -0.038 0.000 2.166 114 E HA 0.580 4.605 4.350 -0.542 0.000 0.275 114 E C -1.022 175.573 176.600 -0.009 0.000 0.941 114 E CA -0.748 55.670 56.400 0.030 0.000 0.784 114 E CB 1.811 31.583 29.700 0.119 0.000 1.115 114 E HN 0.318 nan 8.360 nan 0.000 0.399 115 L N 1.447 122.680 121.223 0.017 0.000 2.354 115 L HA 0.477 4.492 4.340 -0.542 0.000 0.264 115 L C 0.060 176.977 176.870 0.079 0.000 1.008 115 L CA -0.624 54.204 54.840 -0.019 0.000 0.819 115 L CB 2.136 44.115 42.059 -0.133 0.000 1.339 115 L HN 0.555 nan 8.230 nan 0.000 0.420 116 T N -1.591 112.973 114.554 0.018 0.000 2.907 116 T HA 0.949 4.974 4.350 -0.542 0.000 0.292 116 T C -0.311 174.375 174.700 -0.024 0.000 1.043 116 T CA -0.753 61.360 62.100 0.023 0.000 1.003 116 T CB 2.057 70.902 68.868 -0.038 0.000 1.084 116 T HN 0.874 nan 8.240 nan 0.000 0.483 117 G N 0.491 109.277 108.800 -0.023 0.000 2.720 117 G HA2 0.575 4.210 3.960 -0.542 0.000 0.295 117 G HA3 0.575 4.210 3.960 -0.542 0.000 0.295 117 G C -2.221 172.507 174.900 -0.287 0.000 1.437 117 G CA -0.845 44.115 45.100 -0.234 0.000 0.886 117 G HN 0.910 nan 8.290 nan 0.000 0.509 118 L N 0.694 121.582 121.223 -0.557 0.000 2.381 118 L HA 0.905 4.920 4.340 -0.542 0.000 0.274 118 L C -1.720 174.775 176.870 -0.625 0.000 0.988 118 L CA -1.140 53.520 54.840 -0.300 0.000 0.824 118 L CB 1.037 43.069 42.059 -0.045 0.000 1.263 118 L HN 0.383 nan 8.230 nan 0.000 0.410 119 F N 4.197 124.212 119.950 0.109 0.000 2.563 119 F HA 0.741 4.943 4.527 -0.541 0.000 0.316 119 F C -0.223 175.814 175.800 0.396 0.000 1.076 119 F CA -0.945 57.158 58.000 0.171 0.000 0.921 119 F CB 2.176 41.244 39.000 0.113 0.000 1.209 119 F HN 0.302 nan 8.300 nan 0.000 0.462 120 V N 2.669 122.877 119.914 0.490 0.000 2.769 120 V HA 0.524 4.319 4.120 -0.542 0.000 0.312 120 V C -0.939 175.124 176.094 -0.051 0.000 1.061 120 V CA -0.809 61.636 62.300 0.243 0.000 0.931 120 V CB 1.956 33.837 31.823 0.097 0.000 1.010 120 V HN 0.792 nan 8.190 nan 0.000 0.433 121 K N 4.390 124.418 120.400 -0.620 0.000 2.143 121 K HA 0.547 4.542 4.320 -0.542 0.000 0.272 121 K C -1.373 174.942 176.600 -0.474 0.000 1.001 121 K CA -0.703 54.938 56.287 -1.077 0.000 0.915 121 K CB 1.255 32.755 32.500 -1.665 0.000 1.047 121 K HN 0.572 nan 8.250 nan 0.000 0.458 122 L N 4.690 125.696 121.223 -0.362 0.000 2.288 122 L HA 0.241 4.256 4.340 -0.542 0.000 0.283 122 L C -0.441 176.319 176.870 -0.183 0.000 1.072 122 L CA -0.138 54.585 54.840 -0.194 0.000 0.862 122 L CB 0.427 42.418 42.059 -0.113 0.000 1.245 122 L HN 0.509 nan 8.230 nan 0.000 0.432 123 N N 2.639 121.241 118.700 -0.164 0.000 2.422 123 N HA 0.271 4.685 4.740 -0.542 0.000 0.264 123 N C -0.705 174.757 175.510 -0.080 0.000 1.063 123 N CA -0.202 52.777 53.050 -0.120 0.000 0.959 123 N CB 2.241 40.663 38.487 -0.107 0.000 1.087 123 N HN 0.115 nan 8.380 nan 0.000 0.483 124 V N 2.704 122.582 119.914 -0.060 0.000 2.334 124 V HA 0.186 3.981 4.120 -0.542 0.000 0.281 124 V C 0.451 176.533 176.094 -0.021 0.000 1.016 124 V CA -0.764 61.508 62.300 -0.047 0.000 0.832 124 V CB 1.118 32.913 31.823 -0.046 0.000 0.999 124 V HN 0.505 nan 8.190 nan 0.000 0.439 125 E N 2.648 122.839 120.200 -0.016 0.000 2.366 125 E HA 0.112 4.137 4.350 -0.542 0.000 0.266 125 E C 0.030 176.646 176.600 0.026 0.000 1.051 125 E CA -0.449 55.953 56.400 0.003 0.000 0.884 125 E CB 1.212 30.912 29.700 -0.000 0.000 1.006 125 E HN 0.578 nan 8.360 nan 0.000 0.417 126 D N 1.936 122.359 120.400 0.038 0.000 2.144 126 D HA -0.149 4.166 4.640 -0.542 0.000 0.199 126 D C 1.346 177.688 176.300 0.070 0.000 0.984 126 D CA 1.200 55.237 54.000 0.062 0.000 0.834 126 D CB 0.147 40.980 40.800 0.055 0.000 0.955 126 D HN 0.475 nan 8.370 nan 0.000 0.465 127 E N 0.186 120.415 120.200 0.048 0.000 2.077 127 E HA -0.153 3.872 4.350 -0.542 0.000 0.193 127 E C 1.342 177.974 176.600 0.054 0.000 0.989 127 E CA 0.961 57.389 56.400 0.048 0.000 0.800 127 E CB 0.101 29.819 29.700 0.030 0.000 0.746 127 E HN 0.330 nan 8.360 nan 0.000 0.452 128 D N 0.455 120.880 120.400 0.040 0.000 2.149 128 D HA -0.100 4.214 4.640 -0.542 0.000 0.201 128 D C 2.114 178.451 176.300 0.061 0.000 0.972 128 D CA 0.595 54.615 54.000 0.033 0.000 0.835 128 D CB -0.093 40.707 40.800 -0.001 0.000 0.966 128 D HN 0.180 nan 8.370 nan 0.000 0.476 129 L N 0.893 122.164 121.223 0.080 0.000 2.046 129 L HA -0.150 3.865 4.340 -0.542 0.000 0.208 129 L C 2.369 179.401 176.870 0.270 0.000 1.077 129 L CA 1.142 56.066 54.840 0.141 0.000 0.747 129 L CB -0.249 41.932 42.059 0.203 0.000 0.896 129 L HN -0.027 nan 8.230 nan 0.000 0.432 130 E N -0.195 120.143 120.200 0.230 0.000 2.077 130 E HA -0.269 3.756 4.350 -0.542 0.000 0.193 130 E C 2.074 178.781 176.600 0.178 0.000 0.989 130 E CA 1.043 57.583 56.400 0.234 0.000 0.800 130 E CB 0.067 29.853 29.700 0.143 0.000 0.746 130 E HN 0.156 nan 8.360 nan 0.000 0.452 131 K N 0.703 121.174 120.400 0.119 0.000 2.057 131 K HA -0.160 3.835 4.320 -0.542 0.000 0.207 131 K C 1.719 178.352 176.600 0.055 0.000 1.049 131 K CA 1.098 57.429 56.287 0.073 0.000 0.931 131 K CB -0.427 32.105 32.500 0.054 0.000 0.714 131 K HN 0.108 nan 8.250 nan 0.000 0.440 132 F N -0.956 118.937 119.950 -0.094 0.000 2.102 132 F HA -0.128 4.075 4.527 -0.540 0.000 0.298 132 F C 1.549 177.223 175.800 -0.210 0.000 1.105 132 F CA 1.630 59.498 58.000 -0.221 0.000 1.239 132 F CB -0.318 38.442 39.000 -0.400 0.000 0.991 132 F HN 0.105 nan 8.300 nan 0.000 0.474 133 W N 1.090 122.366 121.300 -0.041 0.000 2.402 133 W HA -0.111 4.223 4.660 -0.543 0.000 0.286 133 W C 2.629 179.046 176.519 -0.169 0.000 1.221 133 W CA 1.172 58.429 57.345 -0.146 0.000 1.257 133 W CB -0.293 29.189 29.460 0.036 0.000 1.120 133 W HN -0.046 nan 8.180 nan 0.000 0.551 134 K N 0.584 121.045 120.400 0.102 0.000 2.025 134 K HA -0.205 3.790 4.320 -0.542 0.000 0.207 134 K C 2.044 178.620 176.600 -0.041 0.000 1.049 134 K CA 1.396 57.707 56.287 0.040 0.000 0.933 134 K CB -0.536 31.987 32.500 0.038 0.000 0.714 134 K HN 0.084 nan 8.250 nan 0.000 0.438 135 L N 1.540 122.698 121.223 -0.108 0.000 2.042 135 L HA -0.155 3.860 4.340 -0.542 0.000 0.210 135 L C 2.008 178.763 176.870 -0.192 0.000 1.076 135 L CA 2.053 56.808 54.840 -0.141 0.000 0.749 135 L CB -0.837 41.127 42.059 -0.159 0.000 0.893 135 L HN 0.190 nan 8.230 nan 0.000 0.432 136 T N -0.854 113.494 114.554 -0.343 0.000 2.788 136 T HA -0.223 3.802 4.350 -0.542 0.000 0.268 136 T C 1.752 176.391 174.700 -0.101 0.000 1.044 136 T CA 1.626 63.537 62.100 -0.315 0.000 1.139 136 T CB -0.181 68.349 68.868 -0.563 0.000 0.867 136 T HN 0.519 nan 8.240 nan 0.000 0.454 137 E N 0.648 120.826 120.200 -0.037 0.000 2.106 137 E HA -0.165 3.859 4.350 -0.542 0.000 0.192 137 E C 1.600 178.191 176.600 -0.015 0.000 0.984 137 E CA 1.034 57.436 56.400 0.004 0.000 0.806 137 E CB 0.018 29.735 29.700 0.028 0.000 0.750 137 E HN 0.305 nan 8.360 nan 0.000 0.458 138 D N 0.480 120.862 120.400 -0.030 0.000 2.178 138 D HA -0.126 4.189 4.640 -0.542 0.000 0.201 138 D C 1.332 177.615 176.300 -0.028 0.000 0.980 138 D CA 0.876 54.860 54.000 -0.027 0.000 0.842 138 D CB 0.041 40.822 40.800 -0.031 0.000 0.948 138 D HN 0.033 nan 8.370 nan 0.000 0.472 139 K N -0.197 120.178 120.400 -0.041 0.000 2.458 139 K HA 0.185 4.180 4.320 -0.542 0.000 0.194 139 K C 1.086 177.674 176.600 -0.020 0.000 1.024 139 K CA 0.299 56.566 56.287 -0.034 0.000 1.108 139 K CB 0.175 32.647 32.500 -0.048 0.000 0.846 139 K HN 0.154 nan 8.250 nan 0.000 0.518 140 G N 1.937 110.728 108.800 -0.014 0.000 2.198 140 G HA2 -0.272 3.363 3.960 -0.542 0.000 0.260 140 G HA3 -0.272 3.363 3.960 -0.542 0.000 0.260 140 G C 0.062 174.965 174.900 0.005 0.000 1.025 140 G CA 0.007 45.105 45.100 -0.003 0.000 0.769 140 G HN 0.332 nan 8.290 nan 0.000 0.507 141 I N 0.759 121.332 120.570 0.005 0.000 2.371 141 I HA 0.231 4.076 4.170 -0.542 0.000 0.290 141 I C 0.465 176.614 176.117 0.054 0.000 1.028 141 I CA -0.722 60.592 61.300 0.024 0.000 1.345 141 I CB 1.020 39.026 38.000 0.010 0.000 1.407 141 I HN 0.079 nan 8.210 nan 0.000 0.501 142 D N 5.705 126.139 120.400 0.057 0.000 2.382 142 D HA 0.042 4.357 4.640 -0.542 0.000 0.245 142 D C 1.008 177.376 176.300 0.113 0.000 1.120 142 D CA 0.094 54.133 54.000 0.065 0.000 0.890 142 D CB 1.122 41.949 40.800 0.044 0.000 1.201 142 D HN 0.371 nan 8.370 nan 0.000 0.433 143 K N 2.118 122.586 120.400 0.113 0.000 2.160 143 K HA -0.199 3.796 4.320 -0.542 0.000 0.206 143 K C 1.717 178.412 176.600 0.158 0.000 1.047 143 K CA 1.160 57.550 56.287 0.170 0.000 0.930 143 K CB 0.020 32.535 32.500 0.026 0.000 0.720 143 K HN 0.453 nan 8.250 nan 0.000 0.450 144 K N 0.617 121.071 120.400 0.091 0.000 2.439 144 K HA -0.068 3.927 4.320 -0.542 0.000 0.197 144 K C 0.487 177.136 176.600 0.081 0.000 1.041 144 K CA 1.016 57.346 56.287 0.072 0.000 0.970 144 K CB 0.138 32.661 32.500 0.039 0.000 0.773 144 K HN 0.002 nan 8.250 nan 0.000 0.479 145 N N 1.341 120.101 118.700 0.100 0.000 2.376 145 N HA 0.093 4.507 4.740 -0.542 0.000 0.249 145 N C -1.252 174.336 175.510 0.130 0.000 1.140 145 N CA 0.014 53.119 53.050 0.092 0.000 0.870 145 N CB 1.143 39.673 38.487 0.072 0.000 1.124 145 N HN -0.056 nan 8.380 nan 0.000 0.505 146 V N 0.969 120.986 119.914 0.172 0.000 2.487 146 V HA 0.387 4.182 4.120 -0.542 0.000 0.298 146 V C 0.101 176.294 176.094 0.166 0.000 1.028 146 V CA -0.812 61.621 62.300 0.222 0.000 0.860 146 V CB 2.486 34.527 31.823 0.363 0.000 0.991 146 V HN -0.210 nan 8.190 nan 0.000 0.427 147 V N 4.023 124.025 119.914 0.146 0.000 2.472 147 V HA 0.422 4.217 4.120 -0.542 0.000 0.290 147 V C 0.154 176.279 176.094 0.052 0.000 1.037 147 V CA -0.728 61.584 62.300 0.019 0.000 0.908 147 V CB 1.901 33.633 31.823 -0.151 0.000 0.985 147 V HN 0.866 nan 8.190 nan 0.000 0.454 148 N N 2.925 121.600 118.700 -0.042 0.000 2.414 148 N HA 0.283 4.698 4.740 -0.542 0.000 0.256 148 N C -0.063 175.401 175.510 -0.076 0.000 1.029 148 N CA -0.175 52.884 53.050 0.015 0.000 0.948 148 N CB 0.917 39.410 38.487 0.009 0.000 1.102 148 N HN 0.497 nan 8.380 nan 0.000 0.496 149 F N 2.341 122.250 119.950 -0.068 0.000 2.749 149 F HA 0.169 4.370 4.527 -0.543 0.000 0.300 149 F C 1.595 177.358 175.800 -0.061 0.000 1.103 149 F CA -0.192 57.772 58.000 -0.061 0.000 1.342 149 F CB 0.313 39.268 39.000 -0.076 0.000 1.098 149 F HN 0.407 nan 8.300 nan 0.000 0.586 150 L N 0.145 121.424 121.223 0.093 0.000 2.127 150 L HA -0.004 4.011 4.340 -0.542 0.000 0.203 150 L C 1.139 178.009 176.870 -0.001 0.000 1.080 150 L CA 1.298 56.156 54.840 0.029 0.000 0.768 150 L CB -0.452 41.611 42.059 0.006 0.000 0.924 150 L HN 0.165 nan 8.230 nan 0.000 0.444 151 E N -0.853 119.340 120.200 -0.011 0.000 2.751 151 E HA 0.322 4.347 4.350 -0.542 0.000 0.219 151 E C -0.608 175.970 176.600 -0.037 0.000 1.060 151 E CA -0.267 56.115 56.400 -0.030 0.000 0.893 151 E CB 0.069 29.744 29.700 -0.043 0.000 1.300 151 E HN 0.123 nan 8.360 nan 0.000 0.433 152 N N 1.466 120.155 118.700 -0.018 0.000 2.310 152 N HA 0.022 4.437 4.740 -0.542 0.000 0.292 152 N C 0.503 176.040 175.510 0.045 0.000 1.049 152 N CA -0.636 52.391 53.050 -0.038 0.000 0.849 152 N CB 1.623 40.033 38.487 -0.129 0.000 1.532 152 N HN 0.446 nan 8.380 nan 0.000 0.479 153 E N 1.737 121.930 120.200 -0.012 0.000 2.077 153 E HA -0.230 3.795 4.350 -0.542 0.000 0.193 153 E C -0.038 176.446 176.600 -0.195 0.000 0.989 153 E CA 0.890 57.266 56.400 -0.039 0.000 0.800 153 E CB -0.168 29.495 29.700 -0.062 0.000 0.746 153 E HN 0.523 nan 8.360 nan 0.000 0.452 154 N N 1.193 119.790 118.700 -0.170 0.000 2.466 154 N HA 0.013 4.428 4.740 -0.542 0.000 0.263 154 N C -1.130 174.261 175.510 -0.199 0.000 1.178 154 N CA -0.270 52.644 53.050 -0.227 0.000 0.983 154 N CB 0.082 38.475 38.487 -0.158 0.000 1.331 154 N HN 0.296 nan 8.380 nan 0.000 0.500 155 H N 0.895 119.841 119.070 -0.207 0.000 2.946 155 H HA 0.616 4.846 4.556 -0.544 0.000 0.365 155 H C -2.854 172.233 175.328 -0.401 0.000 1.197 155 H CA -2.081 53.830 56.048 -0.229 0.000 1.131 155 H CB -0.302 29.353 29.762 -0.178 0.000 1.849 155 H HN 0.183 nan 8.280 nan 0.000 0.555 156 P HA 0.124 nan 4.420 nan 0.000 0.270 156 P C -0.708 176.368 177.300 -0.373 0.000 1.223 156 P CA -0.064 62.868 63.100 -0.279 0.000 0.785 156 P CB 0.411 32.039 31.700 -0.120 0.000 0.923 157 H N 1.787 120.757 119.070 -0.167 0.000 2.467 157 H HA 0.149 4.379 4.556 -0.543 0.000 0.326 157 H C -1.310 173.913 175.328 -0.175 0.000 1.094 157 H CA -1.638 54.220 56.048 -0.316 0.000 1.253 157 H CB 0.835 30.477 29.762 -0.200 0.000 1.439 157 H HN 0.411 nan 8.280 nan 0.000 0.479 158 P HA -0.061 nan 4.420 nan 0.000 0.229 158 P C -0.269 177.111 177.300 0.134 0.000 1.160 158 P CA 0.796 63.845 63.100 -0.084 0.000 0.777 158 P CB 1.310 32.743 31.700 -0.446 0.000 0.814 159 E N 0.000 120.384 120.200 0.307 0.000 2.725 159 E HA 0.000 4.025 4.350 -0.542 0.000 0.291 159 E CA 0.000 56.594 56.400 0.324 0.000 0.976 159 E CB 0.000 29.889 29.700 0.316 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440