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 3bbn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRYRGPRFK KIRRLGALPG LTNKRPRAGS DLRNQSRSGK RSQYRIRLEE DATA SEQUENCE KQKLRFHYGI TERQLLKYVR IARKAKGSTG QVLLQLLEMR LDNILFRLGM DATA SEQUENCE APTIPGARQL VNHRHILVNG RIVDIPSYRC KPQDTIMARD EQKSIALIQN DATA SEQUENCE SLDLSPREEL PKHLTLNPFP YKGLVNQIID SKWVGLKINE LLVVEYYSR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 S N 2.806 118.498 115.700 -0.012 0.000 2.400 2 S HA 0.505 4.975 4.470 -0.000 0.000 0.295 2 S C -0.103 174.485 174.600 -0.019 0.000 1.113 2 S CA -0.173 58.022 58.200 -0.010 0.000 1.064 2 S CB 0.332 63.526 63.200 -0.010 0.000 0.990 2 S HN 0.661 nan 8.310 nan 0.000 0.502 3 R N 2.328 122.817 120.500 -0.019 0.000 1.108 3 R HA -0.205 4.135 4.340 -0.000 0.000 0.425 3 R C -1.512 174.777 176.300 -0.019 0.000 1.347 3 R CA -0.159 55.922 56.100 -0.031 0.000 1.080 3 R CB -0.843 29.438 30.300 -0.032 0.000 3.248 3 R HN 0.620 nan 8.270 nan 0.000 0.507 4 Y N 5.389 125.579 120.300 -0.183 0.000 2.544 4 Y HA 0.193 4.743 4.550 -0.000 0.000 0.330 4 Y C 0.376 176.240 175.900 -0.059 0.000 1.136 4 Y CA 0.623 58.638 58.100 -0.142 0.000 1.417 4 Y CB 0.565 38.863 38.460 -0.270 0.000 1.229 4 Y HN 0.379 nan 8.280 nan 0.000 0.532 5 R N 4.226 124.449 120.500 -0.461 0.000 2.589 5 R HA 0.714 5.054 4.340 -0.000 0.000 0.293 5 R C 0.236 176.276 176.300 -0.433 0.000 0.963 5 R CA -0.247 55.670 56.100 -0.306 0.000 0.905 5 R CB 1.671 31.841 30.300 -0.216 0.000 1.144 5 R HN 0.955 nan 8.270 nan 0.000 0.459 6 G N 2.479 111.175 108.800 -0.172 0.000 2.348 6 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.199 6 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.199 6 G C -2.510 172.400 174.900 0.016 0.000 1.235 6 G CA -1.106 43.931 45.100 -0.105 0.000 1.264 6 G HN 0.472 nan 8.290 nan 0.000 0.543 7 P HA 0.324 nan 4.420 nan 0.000 0.269 7 P C 0.881 178.259 177.300 0.130 0.000 1.263 7 P CA 0.018 63.141 63.100 0.039 0.000 0.813 7 P CB 0.708 32.436 31.700 0.046 0.000 0.868 8 R N 3.149 123.658 120.500 0.015 0.000 2.064 8 R HA 0.047 4.387 4.340 -0.000 0.000 0.221 8 R C 0.572 176.946 176.300 0.124 0.000 1.136 8 R CA 0.793 56.978 56.100 0.142 0.000 0.980 8 R CB -0.644 29.765 30.300 0.181 0.000 0.876 8 R HN 0.375 nan 8.270 nan 0.000 0.437 9 F N 1.336 121.303 119.950 0.029 0.000 2.640 9 F HA 0.560 5.087 4.527 -0.000 0.000 0.354 9 F C 0.760 176.542 175.800 -0.030 0.000 1.213 9 F CA -0.927 57.067 58.000 -0.010 0.000 1.314 9 F CB 0.890 39.887 39.000 -0.006 0.000 1.679 9 F HN -0.054 nan 8.300 nan 0.000 0.622 10 K N 0.572 120.981 120.400 0.015 0.000 2.548 10 K HA 0.209 4.529 4.320 -0.000 0.000 0.209 10 K C 1.483 178.009 176.600 -0.123 0.000 1.420 10 K CA 0.253 56.508 56.287 -0.053 0.000 0.985 10 K CB 0.412 32.860 32.500 -0.088 0.000 1.249 10 K HN 0.042 nan 8.250 nan 0.000 0.557 11 K N 0.516 120.792 120.400 -0.207 0.000 2.361 11 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 11 K C 1.429 177.928 176.600 -0.169 0.000 1.032 11 K CA 0.357 56.443 56.287 -0.336 0.000 1.048 11 K CB 0.508 32.523 32.500 -0.809 0.000 0.842 11 K HN 0.223 nan 8.250 nan 0.000 0.526 12 I N 0.518 121.056 120.570 -0.053 0.000 2.716 12 I HA -0.117 4.053 4.170 -0.000 0.000 0.259 12 I C 0.987 177.097 176.117 -0.011 0.000 1.172 12 I CA 0.564 61.862 61.300 -0.004 0.000 1.478 12 I CB 0.145 38.174 38.000 0.048 0.000 1.104 12 I HN 0.026 nan 8.210 nan 0.000 0.439 13 R N 0.113 120.608 120.500 -0.009 0.000 2.527 13 R HA 0.488 4.828 4.340 -0.000 0.000 0.243 13 R C 0.703 176.977 176.300 -0.044 0.000 1.206 13 R CA -0.673 55.420 56.100 -0.011 0.000 1.134 13 R CB 0.532 30.841 30.300 0.015 0.000 1.347 13 R HN -0.059 nan 8.270 nan 0.000 0.580 14 R N -1.344 119.133 120.500 -0.038 0.000 1.732 14 R HA -0.278 4.062 4.340 -0.000 0.000 0.091 14 R C 1.582 177.850 176.300 -0.053 0.000 0.933 14 R CA 1.792 57.863 56.100 -0.049 0.000 1.938 14 R CB -1.654 28.604 30.300 -0.070 0.000 0.530 14 R HN 0.341 nan 8.270 nan 0.000 0.704 15 L N -0.125 121.059 121.223 -0.066 0.000 2.275 15 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 15 L C 2.004 178.849 176.870 -0.041 0.000 1.119 15 L CA 2.309 57.112 54.840 -0.062 0.000 0.790 15 L CB -0.372 41.641 42.059 -0.077 0.000 0.919 15 L HN 0.734 nan 8.230 nan 0.000 0.443 16 G N -1.717 107.064 108.800 -0.032 0.000 2.956 16 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.210 16 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.210 16 G C 0.595 175.486 174.900 -0.015 0.000 1.316 16 G CA 0.107 45.194 45.100 -0.021 0.000 0.819 16 G HN 0.678 nan 8.290 nan 0.000 0.544 17 A N 0.190 123.002 122.820 -0.014 0.000 2.332 17 A HA 0.735 5.055 4.320 -0.000 0.000 0.258 17 A C -0.239 177.345 177.584 0.001 0.000 1.087 17 A CA 0.211 52.246 52.037 -0.004 0.000 0.802 17 A CB 0.618 19.618 19.000 -0.001 0.000 1.042 17 A HN 1.041 nan 8.150 nan 0.000 0.489 18 L N 3.387 124.617 121.223 0.011 0.000 2.313 18 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 18 L C -1.608 175.287 176.870 0.042 0.000 1.028 18 L CA -0.847 54.003 54.840 0.016 0.000 0.871 18 L CB 0.899 42.961 42.059 0.004 0.000 1.242 18 L HN 0.631 nan 8.230 nan 0.000 0.434 19 P HA 0.368 nan 4.420 nan 0.000 0.293 19 P C 0.007 177.324 177.300 0.028 0.000 1.304 19 P CA -0.591 62.579 63.100 0.116 0.000 0.767 19 P CB 1.047 32.852 31.700 0.175 0.000 1.247 20 G N 0.339 109.092 108.800 -0.078 0.000 4.232 20 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 20 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 20 G C 0.627 175.349 174.900 -0.296 0.000 1.295 20 G CA -0.341 44.656 45.100 -0.172 0.000 1.398 20 G HN 0.298 nan 8.290 nan 0.000 0.571 21 L N 0.098 121.241 121.223 -0.132 0.000 2.418 21 L HA 0.178 4.518 4.340 -0.000 0.000 0.218 21 L C 2.022 178.882 176.870 -0.016 0.000 1.125 21 L CA 1.008 55.806 54.840 -0.070 0.000 0.835 21 L CB 0.364 42.468 42.059 0.074 0.000 0.953 21 L HN 0.534 nan 8.230 nan 0.000 0.454 22 T N -2.438 112.113 114.554 -0.006 0.000 1.730 22 T HA 0.224 4.574 4.350 -0.000 0.000 0.172 22 T C 0.409 175.107 174.700 -0.003 0.000 0.692 22 T CA -0.066 62.048 62.100 0.023 0.000 1.059 22 T CB 0.392 69.307 68.868 0.079 0.000 3.166 22 T HN -0.074 nan 8.240 nan 0.000 0.409 23 N N 0.200 118.885 118.700 -0.025 0.000 3.039 23 N HA 0.430 5.170 4.740 -0.000 0.000 0.231 23 N C -0.650 174.840 175.510 -0.033 0.000 1.053 23 N CA 0.166 53.212 53.050 -0.008 0.000 1.191 23 N CB 0.476 38.956 38.487 -0.011 0.000 1.597 23 N HN 0.459 nan 8.380 nan 0.000 0.585 24 K N 0.483 120.830 120.400 -0.087 0.000 2.589 24 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 24 K C -1.485 175.012 176.600 -0.172 0.000 0.974 24 K CA -0.503 55.726 56.287 -0.096 0.000 0.835 24 K CB 1.451 33.919 32.500 -0.054 0.000 1.272 24 K HN -0.020 nan 8.250 nan 0.000 0.444 25 R N 2.488 122.871 120.500 -0.195 0.000 2.837 25 R HA 0.526 4.866 4.340 -0.000 0.000 0.271 25 R C -2.439 173.783 176.300 -0.131 0.000 0.993 25 R CA -1.952 53.996 56.100 -0.253 0.000 0.931 25 R CB 1.225 31.230 30.300 -0.492 0.000 1.206 25 R HN 0.647 nan 8.270 nan 0.000 0.474 26 P HA 0.022 nan 4.420 nan 0.000 0.269 26 P C 0.352 177.634 177.300 -0.029 0.000 1.205 26 P CA -0.071 63.001 63.100 -0.047 0.000 0.780 26 P CB 1.054 32.736 31.700 -0.029 0.000 0.858 27 R N 1.070 121.559 120.500 -0.019 0.000 2.090 27 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 27 R C 0.911 177.207 176.300 -0.007 0.000 1.110 27 R CA 0.756 56.849 56.100 -0.013 0.000 0.973 27 R CB -0.471 29.822 30.300 -0.011 0.000 0.869 27 R HN 0.691 nan 8.270 nan 0.000 0.440 28 A N 0.388 123.206 122.820 -0.004 0.000 2.507 28 A HA 0.358 4.677 4.320 -0.000 0.000 0.235 28 A C 0.480 178.067 177.584 0.005 0.000 1.070 28 A CA 0.454 52.491 52.037 0.000 0.000 0.768 28 A CB 0.224 19.225 19.000 0.003 0.000 1.011 28 A HN 0.483 nan 8.150 nan 0.000 0.502 29 G N 0.295 109.096 108.800 0.001 0.000 2.525 29 G HA2 0.474 4.434 3.960 -0.000 0.000 0.287 29 G HA3 0.474 4.434 3.960 -0.000 0.000 0.287 29 G C 0.346 175.249 174.900 0.005 0.000 1.350 29 G CA 0.012 45.111 45.100 -0.001 0.000 1.039 29 G HN 0.832 nan 8.290 nan 0.000 0.513 30 S N -0.539 115.160 115.700 -0.000 0.000 2.634 30 S HA 0.438 4.908 4.470 -0.000 0.000 0.261 30 S C -0.137 174.464 174.600 0.001 0.000 1.271 30 S CA -0.015 58.186 58.200 0.002 0.000 0.985 30 S CB 0.429 63.625 63.200 -0.007 0.000 0.968 30 S HN 0.711 nan 8.310 nan 0.000 0.568 31 D N -0.581 119.820 120.400 0.002 0.000 4.556 31 D HA -0.161 4.479 4.640 -0.000 0.000 0.303 31 D C 0.383 176.685 176.300 0.004 0.000 2.368 31 D CA 0.197 54.198 54.000 0.002 0.000 1.145 31 D CB -0.484 40.316 40.800 -0.001 0.000 1.097 31 D HN 0.365 nan 8.370 nan 0.000 1.280 32 L N -0.316 120.909 121.223 0.003 0.000 2.179 32 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 32 L C 1.740 178.612 176.870 0.002 0.000 1.096 32 L CA 1.834 56.675 54.840 0.003 0.000 0.779 32 L CB -0.193 41.867 42.059 0.003 0.000 0.922 32 L HN 0.324 nan 8.230 nan 0.000 0.443 33 R N 0.076 120.576 120.500 0.001 0.000 1.664 33 R HA 0.140 4.480 4.340 -0.000 0.000 0.112 33 R C 0.959 177.258 176.300 -0.001 0.000 0.720 33 R CA 0.493 56.593 56.100 -0.000 0.000 1.864 33 R CB -0.354 29.945 30.300 -0.001 0.000 1.040 33 R HN 0.126 nan 8.270 nan 0.000 0.700 34 N N -1.264 117.434 118.700 -0.003 0.000 2.895 34 N HA -0.234 4.506 4.740 -0.000 0.000 0.237 34 N C 0.342 175.849 175.510 -0.004 0.000 0.934 34 N CA 1.746 54.793 53.050 -0.005 0.000 0.984 34 N CB -0.840 37.643 38.487 -0.006 0.000 1.089 34 N HN 0.478 nan 8.380 nan 0.000 0.604 35 Q N -0.915 118.884 119.800 -0.002 0.000 2.360 35 Q HA 0.254 4.594 4.340 -0.000 0.000 0.202 35 Q C 0.604 176.602 176.000 -0.002 0.000 0.915 35 Q CA 0.361 56.163 55.803 -0.002 0.000 0.943 35 Q CB 0.647 29.384 28.738 -0.001 0.000 1.064 35 Q HN 0.359 nan 8.270 nan 0.000 0.511 36 S N -0.068 115.631 115.700 -0.003 0.000 2.618 36 S HA 0.356 4.825 4.470 -0.000 0.000 0.284 36 S C -0.342 174.256 174.600 -0.003 0.000 1.102 36 S CA -0.737 57.461 58.200 -0.002 0.000 0.984 36 S CB 0.884 64.083 63.200 -0.002 0.000 1.280 36 S HN 0.118 nan 8.310 nan 0.000 0.525 37 R N 1.262 121.760 120.500 -0.003 0.000 2.298 37 R HA 0.312 4.652 4.340 -0.000 0.000 0.310 37 R C -0.116 176.183 176.300 -0.003 0.000 1.068 37 R CA -0.175 55.923 56.100 -0.003 0.000 0.957 37 R CB 0.349 30.648 30.300 -0.002 0.000 1.003 37 R HN 0.698 nan 8.270 nan 0.000 0.454 38 S N 2.599 118.297 115.700 -0.004 0.000 2.652 38 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 38 S C 0.563 175.161 174.600 -0.003 0.000 1.243 38 S CA -0.661 57.536 58.200 -0.005 0.000 0.999 38 S CB 1.598 64.793 63.200 -0.008 0.000 0.973 38 S HN 0.696 nan 8.310 nan 0.000 0.544 39 G N 0.321 109.119 108.800 -0.002 0.000 2.569 39 G HA2 0.253 4.213 3.960 -0.000 0.000 0.249 39 G HA3 0.253 4.213 3.960 -0.000 0.000 0.249 39 G C -0.262 174.638 174.900 0.001 0.000 1.216 39 G CA -0.722 44.379 45.100 -0.000 0.000 0.845 39 G HN 0.725 nan 8.290 nan 0.000 0.568 40 K N 1.344 121.746 120.400 0.003 0.000 2.382 40 K HA 0.004 4.324 4.320 -0.000 0.000 0.286 40 K C 0.799 177.404 176.600 0.008 0.000 1.062 40 K CA -0.110 56.180 56.287 0.005 0.000 1.000 40 K CB 0.099 32.602 32.500 0.007 0.000 0.954 40 K HN 0.666 nan 8.250 nan 0.000 0.470 41 R N 2.332 122.836 120.500 0.007 0.000 2.389 41 R HA 0.172 4.512 4.340 -0.000 0.000 0.295 41 R C -0.108 176.204 176.300 0.020 0.000 1.075 41 R CA -0.536 55.570 56.100 0.010 0.000 1.005 41 R CB 0.554 30.854 30.300 -0.001 0.000 0.987 41 R HN 0.280 nan 8.270 nan 0.000 0.452 42 S N 1.441 117.161 115.700 0.034 0.000 2.617 42 S HA -0.083 4.387 4.470 -0.000 0.000 0.255 42 S C 1.131 175.769 174.600 0.063 0.000 1.318 42 S CA -0.570 57.661 58.200 0.053 0.000 0.978 42 S CB 0.877 64.121 63.200 0.074 0.000 0.961 42 S HN 0.803 nan 8.310 nan 0.000 0.582 43 Q N -0.869 118.981 119.800 0.083 0.000 2.230 43 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 43 Q C 1.212 177.297 176.000 0.142 0.000 0.963 43 Q CA 1.198 57.056 55.803 0.091 0.000 0.866 43 Q CB -0.099 28.691 28.738 0.087 0.000 0.931 43 Q HN 0.790 nan 8.270 nan 0.000 0.452 44 Y N -0.012 120.303 120.300 0.024 0.000 2.544 44 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 44 Y C 1.819 177.740 175.900 0.034 0.000 1.141 44 Y CA 0.579 58.706 58.100 0.045 0.000 1.299 44 Y CB 0.352 38.841 38.460 0.048 0.000 1.030 44 Y HN -0.019 nan 8.280 nan 0.000 0.543 45 R N -0.010 120.517 120.500 0.046 0.000 2.119 45 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 45 R C 1.894 178.141 176.300 -0.089 0.000 1.088 45 R CA 1.237 57.319 56.100 -0.030 0.000 0.984 45 R CB -0.454 29.850 30.300 0.007 0.000 0.884 45 R HN 0.430 nan 8.270 nan 0.000 0.447 46 I N -0.104 120.427 120.570 -0.065 0.000 2.928 46 I HA -0.114 4.056 4.170 -0.000 0.000 0.266 46 I C 1.743 177.788 176.117 -0.120 0.000 1.234 46 I CA 0.837 62.093 61.300 -0.072 0.000 1.483 46 I CB -0.060 37.922 38.000 -0.030 0.000 1.097 46 I HN -0.099 nan 8.210 nan 0.000 0.455 47 R N 0.057 120.452 120.500 -0.175 0.000 2.223 47 R HA 0.151 4.491 4.340 -0.000 0.000 0.198 47 R C 1.992 177.989 176.300 -0.506 0.000 0.984 47 R CA 0.427 56.385 56.100 -0.237 0.000 1.018 47 R CB -0.104 30.111 30.300 -0.141 0.000 0.945 47 R HN 0.234 nan 8.270 nan 0.000 0.479 48 L N 0.280 121.192 121.223 -0.519 0.000 2.168 48 L HA 0.094 4.434 4.340 -0.000 0.000 0.203 48 L C 1.491 178.123 176.870 -0.395 0.000 1.078 48 L CA 1.774 56.245 54.840 -0.615 0.000 0.780 48 L CB -0.180 41.637 42.059 -0.404 0.000 0.939 48 L HN 0.241 nan 8.230 nan 0.000 0.451 49 E N -0.433 119.616 120.200 -0.252 0.000 2.285 49 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 49 E C 1.653 178.165 176.600 -0.146 0.000 0.997 49 E CA 0.448 56.746 56.400 -0.170 0.000 0.845 49 E CB 0.441 30.070 29.700 -0.119 0.000 0.782 49 E HN 0.343 nan 8.360 nan 0.000 0.491 50 E N 0.774 120.876 120.200 -0.163 0.000 2.230 50 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 50 E C 1.694 178.229 176.600 -0.109 0.000 0.987 50 E CA 1.095 57.428 56.400 -0.112 0.000 0.841 50 E CB 0.140 29.782 29.700 -0.096 0.000 0.783 50 E HN 0.162 nan 8.360 nan 0.000 0.481 51 K N -0.572 119.708 120.400 -0.201 0.000 2.243 51 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 51 K C 1.968 178.519 176.600 -0.082 0.000 1.051 51 K CA 0.870 57.054 56.287 -0.172 0.000 0.970 51 K CB 0.011 32.279 32.500 -0.385 0.000 0.755 51 K HN -0.087 nan 8.250 nan 0.000 0.465 52 Q N 1.084 120.824 119.800 -0.101 0.000 2.389 52 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 52 Q C 1.662 177.712 176.000 0.084 0.000 0.944 52 Q CA 1.094 56.898 55.803 0.002 0.000 0.908 52 Q CB 0.174 28.876 28.738 -0.060 0.000 1.002 52 Q HN 0.445 nan 8.270 nan 0.000 0.493 53 K N -0.885 119.537 120.400 0.037 0.000 2.186 53 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 53 K C 1.497 178.193 176.600 0.159 0.000 1.052 53 K CA 0.519 56.849 56.287 0.072 0.000 0.965 53 K CB 0.112 32.621 32.500 0.016 0.000 0.746 53 K HN 0.234 nan 8.250 nan 0.000 0.457 54 L N 1.071 122.379 121.223 0.142 0.000 2.270 54 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 54 L C 2.249 179.287 176.870 0.280 0.000 1.104 54 L CA 1.191 56.157 54.840 0.209 0.000 0.804 54 L CB -0.199 41.931 42.059 0.119 0.000 0.937 54 L HN 0.034 nan 8.230 nan 0.000 0.450 55 R N -1.845 118.779 120.500 0.207 0.000 2.093 55 R HA -0.117 4.223 4.340 -0.000 0.000 0.224 55 R C 2.074 178.472 176.300 0.163 0.000 1.101 55 R CA 1.343 57.544 56.100 0.170 0.000 0.979 55 R CB -0.246 30.129 30.300 0.125 0.000 0.877 55 R HN 0.325 nan 8.270 nan 0.000 0.441 56 F N -0.193 119.812 119.950 0.092 0.000 2.335 56 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 56 F C 2.507 178.348 175.800 0.068 0.000 1.091 56 F CA 1.110 59.140 58.000 0.050 0.000 1.399 56 F CB -0.153 38.837 39.000 -0.017 0.000 1.067 56 F HN 0.165 nan 8.300 nan 0.000 0.520 57 H N -0.964 118.223 119.070 0.194 0.000 2.352 57 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 57 H C 1.562 176.795 175.328 -0.159 0.000 1.097 57 H CA 2.227 58.270 56.048 -0.009 0.000 1.311 57 H CB -0.334 29.387 29.762 -0.068 0.000 1.377 57 H HN 0.269 nan 8.280 nan 0.000 0.504 58 Y N -0.518 119.848 120.300 0.110 0.000 2.517 58 Y HA 0.179 4.729 4.550 -0.000 0.000 0.281 58 Y C 1.980 177.852 175.900 -0.046 0.000 1.125 58 Y CA 0.622 58.742 58.100 0.033 0.000 1.283 58 Y CB 0.271 38.776 38.460 0.075 0.000 1.042 58 Y HN 0.398 nan 8.280 nan 0.000 0.547 59 G N 1.363 110.197 108.800 0.056 0.000 2.198 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 59 G C -0.014 174.869 174.900 -0.028 0.000 1.042 59 G CA 0.269 45.334 45.100 -0.059 0.000 0.791 59 G HN 0.397 nan 8.290 nan 0.000 0.502 60 I N 0.972 121.553 120.570 0.017 0.000 2.664 60 I HA 0.679 4.849 4.170 -0.000 0.000 0.308 60 I C 1.296 177.412 176.117 -0.003 0.000 0.984 60 I CA -0.102 61.219 61.300 0.035 0.000 1.213 60 I CB 1.346 39.393 38.000 0.079 0.000 1.379 60 I HN 0.333 nan 8.210 nan 0.000 0.501 61 T N 1.208 115.773 114.554 0.020 0.000 2.824 61 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 61 T C 0.677 175.406 174.700 0.048 0.000 0.975 61 T CA -0.364 61.748 62.100 0.020 0.000 0.966 61 T CB 1.349 70.230 68.868 0.022 0.000 1.054 61 T HN 0.661 nan 8.240 nan 0.000 0.533 62 E N -0.397 119.840 120.200 0.061 0.000 2.216 62 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 62 E C 2.236 178.880 176.600 0.074 0.000 0.988 62 E CA 0.726 57.184 56.400 0.096 0.000 0.834 62 E CB -0.097 29.670 29.700 0.113 0.000 0.772 62 E HN 0.639 nan 8.360 nan 0.000 0.479 63 R N -0.102 120.423 120.500 0.040 0.000 2.090 63 R HA 0.040 4.380 4.340 -0.000 0.000 0.228 63 R C 2.093 178.373 176.300 -0.033 0.000 1.110 63 R CA 1.545 57.649 56.100 0.008 0.000 0.973 63 R CB 0.047 30.349 30.300 0.003 0.000 0.869 63 R HN 0.220 nan 8.270 nan 0.000 0.440 64 Q N -0.705 119.083 119.800 -0.021 0.000 2.212 64 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 64 Q C 1.733 177.705 176.000 -0.047 0.000 0.950 64 Q CA 0.794 56.559 55.803 -0.063 0.000 0.863 64 Q CB 0.044 28.795 28.738 0.021 0.000 0.944 64 Q HN 0.206 nan 8.270 nan 0.000 0.465 65 L N 0.507 121.758 121.223 0.047 0.000 2.217 65 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 65 L C 1.814 178.653 176.870 -0.051 0.000 1.107 65 L CA 1.214 56.103 54.840 0.081 0.000 0.783 65 L CB -0.134 41.987 42.059 0.103 0.000 0.919 65 L HN 0.188 nan 8.230 nan 0.000 0.442 66 L N -0.939 120.229 121.223 -0.092 0.000 2.201 66 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 66 L C 2.331 179.073 176.870 -0.213 0.000 1.105 66 L CA 1.200 55.924 54.840 -0.194 0.000 0.775 66 L CB -0.255 41.757 42.059 -0.079 0.000 0.913 66 L HN 0.276 nan 8.230 nan 0.000 0.440 67 K N -1.507 118.764 120.400 -0.214 0.000 2.166 67 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 67 K C 1.834 178.294 176.600 -0.234 0.000 1.052 67 K CA 0.780 56.913 56.287 -0.258 0.000 0.969 67 K CB 0.016 32.301 32.500 -0.358 0.000 0.761 67 K HN 0.168 nan 8.250 nan 0.000 0.459 68 Y N 0.643 120.871 120.300 -0.120 0.000 2.509 68 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 68 Y C 2.122 177.939 175.900 -0.138 0.000 1.133 68 Y CA 0.377 58.406 58.100 -0.118 0.000 1.283 68 Y CB -0.250 38.139 38.460 -0.117 0.000 1.001 68 Y HN -0.097 nan 8.280 nan 0.000 0.555 69 V N -3.204 116.673 119.914 -0.062 0.000 3.307 69 V HA 0.118 4.238 4.120 -0.000 0.000 0.253 69 V C 1.993 178.006 176.094 -0.135 0.000 1.149 69 V CA 0.613 62.830 62.300 -0.138 0.000 1.112 69 V CB -0.061 31.565 31.823 -0.329 0.000 0.777 69 V HN 0.074 nan 8.190 nan 0.000 0.464 70 R N -0.259 120.154 120.500 -0.144 0.000 2.100 70 R HA 0.269 4.609 4.340 -0.000 0.000 0.220 70 R C 2.073 178.336 176.300 -0.062 0.000 1.091 70 R CA 1.304 57.341 56.100 -0.105 0.000 0.986 70 R CB -0.213 30.019 30.300 -0.114 0.000 0.888 70 R HN 0.428 nan 8.270 nan 0.000 0.444 71 I N 0.565 121.102 120.570 -0.054 0.000 2.546 71 I HA -0.111 4.059 4.170 -0.000 0.000 0.255 71 I C 2.137 178.245 176.117 -0.014 0.000 1.163 71 I CA 0.906 62.187 61.300 -0.031 0.000 1.457 71 I CB -0.142 37.842 38.000 -0.027 0.000 1.092 71 I HN 0.101 nan 8.210 nan 0.000 0.434 72 A N -0.348 122.466 122.820 -0.011 0.000 2.067 72 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 72 A C 2.433 180.009 177.584 -0.014 0.000 1.156 72 A CA 0.814 52.846 52.037 -0.010 0.000 0.683 72 A CB -0.429 18.565 19.000 -0.009 0.000 0.808 72 A HN 0.320 nan 8.150 nan 0.000 0.455 73 R N -0.187 120.302 120.500 -0.018 0.000 2.140 73 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 73 R C 1.571 177.865 176.300 -0.010 0.000 1.059 73 R CA 1.044 57.137 56.100 -0.011 0.000 1.000 73 R CB -0.071 30.221 30.300 -0.013 0.000 0.910 73 R HN 0.422 nan 8.270 nan 0.000 0.455 74 K N -0.052 120.339 120.400 -0.015 0.000 2.305 74 K HA 0.129 4.448 4.320 -0.000 0.000 0.199 74 K C 0.470 177.063 176.600 -0.012 0.000 1.047 74 K CA 0.436 56.715 56.287 -0.014 0.000 0.976 74 K CB 0.424 32.913 32.500 -0.018 0.000 0.765 74 K HN 0.076 nan 8.250 nan 0.000 0.474 75 A N 1.889 124.702 122.820 -0.012 0.000 2.322 75 A HA 0.213 4.533 4.320 -0.000 0.000 0.269 75 A C -0.421 177.156 177.584 -0.011 0.000 1.094 75 A CA -0.397 51.633 52.037 -0.012 0.000 0.807 75 A CB 0.363 19.355 19.000 -0.013 0.000 1.047 75 A HN 0.076 nan 8.150 nan 0.000 0.487 76 K N 0.549 120.942 120.400 -0.012 0.000 2.270 76 K HA 0.516 4.836 4.320 -0.000 0.000 0.276 76 K C 0.459 177.050 176.600 -0.014 0.000 1.023 76 K CA 0.882 57.163 56.287 -0.011 0.000 0.955 76 K CB 0.772 33.266 32.500 -0.011 0.000 0.975 76 K HN 1.404 nan 8.250 nan 0.000 0.471 77 G N 0.581 109.374 108.800 -0.012 0.000 2.423 77 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.684 77 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.684 77 G C -0.765 174.129 174.900 -0.011 0.000 1.309 77 G CA -0.695 44.396 45.100 -0.014 0.000 0.950 77 G HN 0.617 nan 8.290 nan 0.000 0.587 78 S N -0.018 115.676 115.700 -0.011 0.000 2.506 78 S HA 0.364 4.834 4.470 -0.000 0.000 0.291 78 S C 1.588 176.185 174.600 -0.006 0.000 1.230 78 S CA 0.938 59.135 58.200 -0.006 0.000 1.107 78 S CB 0.987 64.184 63.200 -0.004 0.000 0.942 78 S HN 1.173 nan 8.310 nan 0.000 0.502 79 T N 4.372 118.926 114.554 0.000 0.000 2.684 79 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 79 T C 2.144 176.848 174.700 0.006 0.000 1.036 79 T CA 1.736 63.838 62.100 0.003 0.000 1.148 79 T CB -0.938 67.937 68.868 0.011 0.000 0.863 79 T HN 0.841 nan 8.240 nan 0.000 0.436 80 G N 0.458 109.266 108.800 0.013 0.000 2.462 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 80 G C 1.574 176.479 174.900 0.007 0.000 1.121 80 G CA 1.033 46.144 45.100 0.018 0.000 0.758 80 G HN 0.420 nan 8.290 nan 0.000 0.559 81 Q N 0.247 120.045 119.800 -0.003 0.000 2.349 81 Q HA 0.049 4.389 4.340 -0.000 0.000 0.209 81 Q C 2.385 178.365 176.000 -0.033 0.000 0.920 81 Q CA 0.970 56.764 55.803 -0.014 0.000 0.901 81 Q CB -0.120 28.609 28.738 -0.015 0.000 1.021 81 Q HN 0.399 nan 8.270 nan 0.000 0.519 82 V N -1.074 118.820 119.914 -0.033 0.000 3.592 82 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 82 V C 1.415 177.479 176.094 -0.050 0.000 1.228 82 V CA 0.721 62.994 62.300 -0.045 0.000 1.173 82 V CB -0.809 30.992 31.823 -0.037 0.000 0.873 82 V HN 0.256 nan 8.190 nan 0.000 0.476 83 L N -0.743 120.453 121.223 -0.046 0.000 2.202 83 L HA 0.193 4.533 4.340 -0.000 0.000 0.205 83 L C 2.247 179.049 176.870 -0.113 0.000 1.083 83 L CA 0.873 55.678 54.840 -0.058 0.000 0.790 83 L CB -0.245 41.798 42.059 -0.025 0.000 0.942 83 L HN 0.294 nan 8.230 nan 0.000 0.452 84 L N -0.408 120.760 121.223 -0.091 0.000 2.554 84 L HA -0.036 4.304 4.340 -0.000 0.000 0.226 84 L C 2.451 179.256 176.870 -0.109 0.000 1.137 84 L CA 0.374 55.156 54.840 -0.098 0.000 0.863 84 L CB -0.203 41.837 42.059 -0.032 0.000 0.985 84 L HN 0.352 nan 8.230 nan 0.000 0.451 85 Q N 0.396 120.127 119.800 -0.115 0.000 2.033 85 Q HA -0.116 4.224 4.340 -0.000 0.000 0.196 85 Q C 2.058 177.966 176.000 -0.153 0.000 0.970 85 Q CA 0.988 56.720 55.803 -0.119 0.000 0.828 85 Q CB 0.243 28.921 28.738 -0.101 0.000 0.895 85 Q HN 0.352 nan 8.270 nan 0.000 0.440 86 L N 0.989 122.098 121.223 -0.189 0.000 2.465 86 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 86 L C 1.997 178.549 176.870 -0.530 0.000 1.145 86 L CA 0.726 55.391 54.840 -0.291 0.000 0.834 86 L CB -0.654 41.284 42.059 -0.202 0.000 0.944 86 L HN 0.332 nan 8.230 nan 0.000 0.451 87 L N -0.749 120.208 121.223 -0.443 0.000 2.354 87 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 87 L C 2.189 178.895 176.870 -0.274 0.000 1.091 87 L CA 1.048 55.564 54.840 -0.540 0.000 0.828 87 L CB 0.026 41.678 42.059 -0.677 0.000 0.973 87 L HN 0.043 nan 8.230 nan 0.000 0.461 88 E N -1.266 118.875 120.200 -0.098 0.000 2.318 88 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 88 E C 1.989 178.626 176.600 0.062 0.000 0.998 88 E CA 0.475 56.941 56.400 0.110 0.000 0.859 88 E CB 0.065 29.823 29.700 0.097 0.000 0.812 88 E HN 0.328 nan 8.360 nan 0.000 0.492 89 M N 0.466 120.034 119.600 -0.053 0.000 2.659 89 M HA 0.041 4.521 4.480 -0.000 0.000 0.243 89 M C 0.105 176.359 176.300 -0.076 0.000 1.111 89 M CA 0.382 55.640 55.300 -0.070 0.000 1.070 89 M CB 0.114 32.635 32.600 -0.132 0.000 1.525 89 M HN -0.129 nan 8.290 nan 0.000 0.517 90 R N 0.723 121.191 120.500 -0.053 0.000 2.590 90 R HA -0.001 4.339 4.340 -0.000 0.000 0.274 90 R C 1.020 177.365 176.300 0.075 0.000 1.061 90 R CA -0.370 55.728 56.100 -0.003 0.000 1.081 90 R CB 0.644 30.947 30.300 0.005 0.000 0.984 90 R HN 0.097 nan 8.270 nan 0.000 0.448 91 L N 3.033 124.325 121.223 0.114 0.000 2.362 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 91 L C 1.540 178.483 176.870 0.120 0.000 1.134 91 L CA 1.772 56.700 54.840 0.147 0.000 0.807 91 L CB -0.480 41.710 42.059 0.218 0.000 0.927 91 L HN 0.733 nan 8.230 nan 0.000 0.447 92 D N -2.634 117.833 120.400 0.110 0.000 2.305 92 D HA -0.138 4.502 4.640 -0.000 0.000 0.206 92 D C 1.543 177.919 176.300 0.127 0.000 0.974 92 D CA 0.601 54.659 54.000 0.097 0.000 0.871 92 D CB -0.117 40.725 40.800 0.070 0.000 0.947 92 D HN 0.384 nan 8.370 nan 0.000 0.516 93 N N 0.251 119.049 118.700 0.164 0.000 2.387 93 N HA -0.011 4.729 4.740 -0.000 0.000 0.176 93 N C 1.720 177.373 175.510 0.239 0.000 1.022 93 N CA -0.004 53.179 53.050 0.221 0.000 0.883 93 N CB 0.060 38.730 38.487 0.304 0.000 1.019 93 N HN -0.037 nan 8.380 nan 0.000 0.435 94 I N 0.873 121.550 120.570 0.178 0.000 3.001 94 I HA -0.066 4.104 4.170 -0.000 0.000 0.268 94 I C 1.211 177.395 176.117 0.112 0.000 1.267 94 I CA 0.662 62.046 61.300 0.139 0.000 1.472 94 I CB -0.255 37.810 38.000 0.110 0.000 1.089 94 I HN 0.355 nan 8.210 nan 0.000 0.468 95 L N -0.491 120.814 121.223 0.137 0.000 2.375 95 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 95 L C 2.168 179.127 176.870 0.148 0.000 1.108 95 L CA 1.020 55.932 54.840 0.120 0.000 0.830 95 L CB -0.450 41.679 42.059 0.116 0.000 0.959 95 L HN 0.171 nan 8.230 nan 0.000 0.457 96 F N 1.189 121.155 119.950 0.026 0.000 2.187 96 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 96 F C 2.394 178.204 175.800 0.018 0.000 1.091 96 F CA 1.144 59.151 58.000 0.012 0.000 1.308 96 F CB -0.205 38.790 39.000 -0.010 0.000 1.030 96 F HN -0.093 nan 8.300 nan 0.000 0.487 97 R N -0.138 120.271 120.500 -0.152 0.000 2.323 97 R HA 0.025 4.365 4.340 -0.000 0.000 0.198 97 R C 1.574 177.781 176.300 -0.155 0.000 0.988 97 R CA 0.401 56.355 56.100 -0.244 0.000 1.041 97 R CB -0.225 30.043 30.300 -0.054 0.000 0.926 97 R HN 0.314 nan 8.270 nan 0.000 0.476 98 L N -0.925 120.246 121.223 -0.086 0.000 2.354 98 L HA 0.239 4.579 4.340 -0.000 0.000 0.212 98 L C 1.253 178.095 176.870 -0.045 0.000 1.091 98 L CA 1.340 56.153 54.840 -0.045 0.000 0.828 98 L CB 0.405 42.467 42.059 0.004 0.000 0.973 98 L HN 0.359 nan 8.230 nan 0.000 0.461 99 G N -1.461 107.296 108.800 -0.070 0.000 2.159 99 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.227 99 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.227 99 G C 1.027 175.922 174.900 -0.007 0.000 0.986 99 G CA 0.542 45.611 45.100 -0.052 0.000 0.651 99 G HN 0.252 nan 8.290 nan 0.000 0.523 100 M N 0.188 119.795 119.600 0.012 0.000 2.506 100 M HA 0.402 4.882 4.480 -0.000 0.000 0.260 100 M C 1.194 177.517 176.300 0.038 0.000 1.104 100 M CA 1.483 56.794 55.300 0.018 0.000 1.112 100 M CB 0.324 32.941 32.600 0.028 0.000 1.401 100 M HN 0.662 nan 8.290 nan 0.000 0.473 101 A N 0.136 123.000 122.820 0.074 0.000 2.449 101 A HA 0.560 4.880 4.320 -0.000 0.000 0.302 101 A C -2.089 175.591 177.584 0.160 0.000 1.048 101 A CA -1.170 50.932 52.037 0.108 0.000 0.708 101 A CB 0.753 19.830 19.000 0.129 0.000 1.274 101 A HN 0.024 nan 8.150 nan 0.000 0.410 102 P HA 0.007 nan 4.420 nan 0.000 0.221 102 P C 0.622 178.080 177.300 0.264 0.000 1.150 102 P CA 1.378 64.577 63.100 0.165 0.000 0.800 102 P CB 0.422 32.179 31.700 0.095 0.000 0.787 103 T N -2.330 112.330 114.554 0.176 0.000 2.787 103 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 103 T C 0.793 175.403 174.700 -0.150 0.000 1.221 103 T CA -0.582 61.486 62.100 -0.053 0.000 1.006 103 T CB 0.633 69.449 68.868 -0.087 0.000 1.328 103 T HN -0.337 nan 8.240 nan 0.000 0.509 104 I N 1.660 121.980 120.570 -0.417 0.000 2.286 104 I HA 0.150 4.320 4.170 -0.000 0.000 0.245 104 I C -1.127 174.916 176.117 -0.122 0.000 1.104 104 I CA 0.629 61.758 61.300 -0.284 0.000 1.397 104 I CB -1.083 36.663 38.000 -0.422 0.000 1.072 104 I HN 0.483 nan 8.210 nan 0.000 0.417 105 P HA -0.042 nan 4.420 nan 0.000 0.223 105 P C 1.517 178.804 177.300 -0.022 0.000 1.151 105 P CA 1.219 64.290 63.100 -0.047 0.000 0.787 105 P CB -0.072 31.613 31.700 -0.024 0.000 0.788 106 G N -0.601 108.193 108.800 -0.011 0.000 2.777 106 G HA2 0.056 4.016 3.960 -0.000 0.000 0.211 106 G HA3 0.056 4.016 3.960 -0.000 0.000 0.211 106 G C 1.367 176.283 174.900 0.028 0.000 1.149 106 G CA 0.578 45.689 45.100 0.019 0.000 0.785 106 G HN 0.267 nan 8.290 nan 0.000 0.536 107 A N 0.398 123.232 122.820 0.023 0.000 2.081 107 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 107 A C 2.136 179.730 177.584 0.015 0.000 1.158 107 A CA 0.954 53.017 52.037 0.044 0.000 0.724 107 A CB -0.190 18.856 19.000 0.077 0.000 0.826 107 A HN 0.295 nan 8.150 nan 0.000 0.463 108 R N -0.692 119.799 120.500 -0.014 0.000 2.119 108 R HA -0.057 4.283 4.340 -0.000 0.000 0.222 108 R C 1.843 178.078 176.300 -0.109 0.000 1.088 108 R CA 1.038 57.114 56.100 -0.040 0.000 0.984 108 R CB -0.079 30.199 30.300 -0.037 0.000 0.884 108 R HN 0.411 nan 8.270 nan 0.000 0.447 109 Q N 0.211 119.938 119.800 -0.123 0.000 2.230 109 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 109 Q C 2.010 177.855 176.000 -0.258 0.000 0.963 109 Q CA 0.639 56.286 55.803 -0.260 0.000 0.866 109 Q CB 0.113 28.786 28.738 -0.109 0.000 0.931 109 Q HN 0.344 nan 8.270 nan 0.000 0.452 110 L N 0.064 121.246 121.223 -0.069 0.000 2.093 110 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 110 L C 2.221 179.043 176.870 -0.080 0.000 1.085 110 L CA 1.067 55.918 54.840 0.018 0.000 0.755 110 L CB -0.532 41.592 42.059 0.107 0.000 0.904 110 L HN 0.051 nan 8.230 nan 0.000 0.435 111 V N -0.622 119.244 119.914 -0.079 0.000 2.535 111 V HA -0.155 3.964 4.120 -0.000 0.000 0.246 111 V C 2.113 178.130 176.094 -0.129 0.000 1.045 111 V CA 1.360 63.621 62.300 -0.065 0.000 1.058 111 V CB -0.533 31.281 31.823 -0.014 0.000 0.689 111 V HN 0.419 nan 8.190 nan 0.000 0.461 112 N N -0.283 118.291 118.700 -0.210 0.000 2.270 112 N HA -0.137 4.603 4.740 -0.000 0.000 0.181 112 N C 1.561 176.933 175.510 -0.231 0.000 1.016 112 N CA 0.889 53.795 53.050 -0.240 0.000 0.870 112 N CB -0.114 38.181 38.487 -0.320 0.000 0.979 112 N HN 0.477 nan 8.380 nan 0.000 0.431 113 H N 0.736 119.649 119.070 -0.262 0.000 2.555 113 H HA 0.288 4.844 4.556 -0.000 0.000 0.283 113 H C -0.008 175.047 175.328 -0.456 0.000 1.037 113 H CA 0.089 55.916 56.048 -0.367 0.000 1.169 113 H CB -0.119 29.373 29.762 -0.450 0.000 1.375 113 H HN 0.143 nan 8.280 nan 0.000 0.582 114 R N 0.503 120.889 120.500 -0.189 0.000 3.267 114 R HA -0.172 4.168 4.340 -0.000 0.000 0.254 114 R C -0.253 176.081 176.300 0.056 0.000 0.993 114 R CA 0.247 56.307 56.100 -0.066 0.000 0.670 114 R CB -1.820 28.479 30.300 -0.002 0.000 1.125 114 R HN 0.468 nan 8.270 nan 0.000 0.434 115 H N -0.597 118.493 119.070 0.033 0.000 2.639 115 H HA 0.243 4.799 4.556 -0.000 0.000 0.267 115 H C 0.730 176.064 175.328 0.011 0.000 0.958 115 H CA 0.356 56.417 56.048 0.021 0.000 1.221 115 H CB 0.460 30.237 29.762 0.026 0.000 1.446 115 H HN 0.139 nan 8.280 nan 0.000 0.512 116 I N 1.441 122.080 120.570 0.116 0.000 2.412 116 I HA 0.198 4.368 4.170 -0.000 0.000 0.296 116 I C -0.365 175.777 176.117 0.041 0.000 0.987 116 I CA -0.214 61.130 61.300 0.073 0.000 1.180 116 I CB 2.019 40.060 38.000 0.069 0.000 1.340 116 I HN -0.154 nan 8.210 nan 0.000 0.455 117 L N 6.043 127.290 121.223 0.039 0.000 2.346 117 L HA 0.675 5.015 4.340 -0.000 0.000 0.276 117 L C -0.998 175.891 176.870 0.032 0.000 1.006 117 L CA -0.963 53.891 54.840 0.023 0.000 0.817 117 L CB 1.890 43.964 42.059 0.024 0.000 1.272 117 L HN 0.192 nan 8.230 nan 0.000 0.421 118 V N 2.893 122.817 119.914 0.017 0.000 2.376 118 V HA 0.315 4.434 4.120 -0.000 0.000 0.287 118 V C 0.196 176.313 176.094 0.038 0.000 1.015 118 V CA -0.643 61.687 62.300 0.050 0.000 0.834 118 V CB 1.179 33.048 31.823 0.077 0.000 1.001 118 V HN 0.918 nan 8.190 nan 0.000 0.428 119 N N 4.098 122.828 118.700 0.049 0.000 2.713 119 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 119 N C 1.154 176.678 175.510 0.024 0.000 1.117 119 N CA 1.611 54.685 53.050 0.040 0.000 0.770 119 N CB -0.968 37.549 38.487 0.049 0.000 1.137 119 N HN 1.431 nan 8.380 nan 0.000 0.566 120 G N -0.792 108.019 108.800 0.019 0.000 2.349 120 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.213 120 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.213 120 G C 0.110 175.012 174.900 0.003 0.000 1.044 120 G CA 0.227 45.334 45.100 0.012 0.000 0.633 120 G HN 0.437 nan 8.290 nan 0.000 0.506 121 R N 0.208 120.704 120.500 -0.006 0.000 2.531 121 R HA 0.646 4.986 4.340 -0.000 0.000 0.273 121 R C -0.155 176.123 176.300 -0.037 0.000 1.070 121 R CA -0.451 55.635 56.100 -0.023 0.000 1.112 121 R CB 1.527 31.805 30.300 -0.035 0.000 1.049 121 R HN 0.320 nan 8.270 nan 0.000 0.508 122 I N 2.334 122.879 120.570 -0.041 0.000 2.342 122 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 122 I C -0.925 175.140 176.117 -0.086 0.000 1.010 122 I CA -0.498 60.775 61.300 -0.046 0.000 1.308 122 I CB 0.982 38.968 38.000 -0.022 0.000 1.400 122 I HN 0.189 nan 8.210 nan 0.000 0.488 123 V N 7.090 126.939 119.914 -0.108 0.000 2.495 123 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 123 V C -0.292 175.742 176.094 -0.101 0.000 1.031 123 V CA -0.314 61.886 62.300 -0.166 0.000 0.871 123 V CB 1.638 33.265 31.823 -0.328 0.000 0.988 123 V HN 0.743 nan 8.190 nan 0.000 0.432 124 D N 1.887 122.233 120.400 -0.090 0.000 2.380 124 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 124 D C 0.520 176.793 176.300 -0.045 0.000 1.021 124 D CA 0.251 54.214 54.000 -0.062 0.000 0.884 124 D CB 0.332 41.101 40.800 -0.051 0.000 1.001 124 D HN 0.322 nan 8.370 nan 0.000 0.506 125 I N 2.178 122.727 120.570 -0.036 0.000 2.517 125 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 125 I C -1.545 174.615 176.117 0.072 0.000 1.106 125 I CA -1.497 59.814 61.300 0.018 0.000 1.402 125 I CB 0.604 38.629 38.000 0.041 0.000 1.399 125 I HN -0.151 nan 8.210 nan 0.000 0.535 126 P HA -0.032 nan 4.420 nan 0.000 0.224 126 P C 1.152 178.530 177.300 0.129 0.000 1.157 126 P CA 0.636 63.789 63.100 0.088 0.000 0.799 126 P CB 0.286 32.015 31.700 0.048 0.000 0.809 127 S N -1.991 113.795 115.700 0.142 0.000 2.754 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 127 S C 0.275 175.004 174.600 0.214 0.000 0.951 127 S CA -0.543 57.765 58.200 0.180 0.000 0.954 127 S CB -1.450 61.870 63.200 0.201 0.000 0.780 127 S HN 0.073 nan 8.310 nan 0.000 0.509 128 Y N 4.496 124.836 120.300 0.067 0.000 2.402 128 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 128 Y C 0.473 176.399 175.900 0.044 0.000 1.076 128 Y CA -1.539 56.594 58.100 0.056 0.000 1.299 128 Y CB 0.568 39.051 38.460 0.038 0.000 1.197 128 Y HN 0.284 nan 8.280 nan 0.000 0.517 129 R N 5.125 125.368 120.500 -0.428 0.000 2.248 129 R HA 0.428 4.768 4.340 -0.000 0.000 0.328 129 R C -1.175 174.689 176.300 -0.728 0.000 1.067 129 R CA -0.444 55.397 56.100 -0.431 0.000 0.924 129 R CB -0.358 29.816 30.300 -0.210 0.000 1.013 129 R HN 0.621 nan 8.270 nan 0.000 0.454 130 C N 5.517 124.545 119.300 -0.454 0.000 2.289 130 C HA 0.180 4.640 4.460 -0.000 0.000 0.340 130 C C 0.600 175.493 174.990 -0.163 0.000 1.152 130 C CA -0.738 58.093 59.018 -0.312 0.000 1.650 130 C CB -0.916 26.761 27.740 -0.106 0.000 2.203 130 C HN 0.836 nan 8.230 nan 0.000 0.511 131 K N 4.986 125.300 120.400 -0.143 0.000 2.219 131 K HA 0.436 4.756 4.320 -0.000 0.000 0.258 131 K C -2.403 174.181 176.600 -0.028 0.000 1.008 131 K CA -0.821 55.423 56.287 -0.071 0.000 0.928 131 K CB 0.024 32.493 32.500 -0.051 0.000 0.983 131 K HN 0.305 nan 8.250 nan 0.000 0.484 132 P HA -0.104 nan 4.420 nan 0.000 0.269 132 P C -0.735 176.569 177.300 0.007 0.000 1.217 132 P CA 0.260 63.358 63.100 -0.003 0.000 0.783 132 P CB 0.429 32.122 31.700 -0.011 0.000 0.898 133 Q N -2.184 117.623 119.800 0.013 0.000 2.493 133 Q HA -0.166 4.174 4.340 -0.000 0.000 0.260 133 Q C -0.726 175.291 176.000 0.027 0.000 0.905 133 Q CA 0.848 56.662 55.803 0.018 0.000 1.140 133 Q CB -1.646 27.101 28.738 0.014 0.000 1.435 133 Q HN 0.587 nan 8.270 nan 0.000 0.581 134 D N 0.644 121.064 120.400 0.034 0.000 2.175 134 D HA 0.244 4.884 4.640 -0.000 0.000 0.248 134 D C 0.167 176.496 176.300 0.050 0.000 1.047 134 D CA 0.030 54.061 54.000 0.051 0.000 0.883 134 D CB 1.093 41.936 40.800 0.071 0.000 1.180 134 D HN 0.133 nan 8.370 nan 0.000 0.438 135 T N -0.042 114.544 114.554 0.053 0.000 2.811 135 T HA 0.392 4.742 4.350 -0.000 0.000 0.309 135 T C 0.116 174.850 174.700 0.057 0.000 1.005 135 T CA -0.893 61.235 62.100 0.047 0.000 0.955 135 T CB -0.039 68.852 68.868 0.038 0.000 0.970 135 T HN 0.125 nan 8.240 nan 0.000 0.496 136 I N 6.149 126.754 120.570 0.058 0.000 2.291 136 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 136 I C 0.447 176.600 176.117 0.059 0.000 1.064 136 I CA -0.495 60.846 61.300 0.067 0.000 1.269 136 I CB -0.391 37.652 38.000 0.071 0.000 1.418 136 I HN 0.850 nan 8.210 nan 0.000 0.485 137 M N 4.404 124.039 119.600 0.058 0.000 2.775 137 M HA 0.961 5.441 4.480 -0.000 0.000 0.296 137 M C -0.655 175.679 176.300 0.056 0.000 1.248 137 M CA -0.872 54.463 55.300 0.058 0.000 0.800 137 M CB 2.148 34.778 32.600 0.051 0.000 1.765 137 M HN 0.302 nan 8.290 nan 0.000 0.472 138 A N 0.731 123.584 122.820 0.055 0.000 2.269 138 A HA 0.726 5.046 4.320 -0.000 0.000 0.319 138 A C -0.565 177.038 177.584 0.032 0.000 1.110 138 A CA -0.784 51.275 52.037 0.036 0.000 0.847 138 A CB 0.938 19.937 19.000 -0.003 0.000 1.161 138 A HN 0.885 nan 8.150 nan 0.000 0.497 139 R N -0.038 120.478 120.500 0.026 0.000 2.531 139 R HA 0.137 4.477 4.340 -0.000 0.000 0.273 139 R C 0.609 176.910 176.300 0.003 0.000 1.070 139 R CA 0.053 56.166 56.100 0.022 0.000 1.112 139 R CB 0.531 30.855 30.300 0.040 0.000 1.049 139 R HN 0.923 nan 8.270 nan 0.000 0.508 140 D N 2.145 122.548 120.400 0.005 0.000 2.219 140 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 140 D C 0.395 176.688 176.300 -0.012 0.000 0.970 140 D CA 1.406 55.405 54.000 -0.001 0.000 0.851 140 D CB 0.169 40.970 40.800 0.002 0.000 0.943 140 D HN 0.616 nan 8.370 nan 0.000 0.488 141 E N 0.028 120.222 120.200 -0.010 0.000 2.140 141 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 141 E C 1.361 177.935 176.600 -0.043 0.000 0.973 141 E CA 0.431 56.822 56.400 -0.016 0.000 0.829 141 E CB 0.195 29.896 29.700 0.001 0.000 0.781 141 E HN 0.202 nan 8.360 nan 0.000 0.466 142 Q N 0.605 120.370 119.800 -0.058 0.000 2.212 142 Q HA 0.081 4.421 4.340 -0.000 0.000 0.213 142 Q C 1.044 176.946 176.000 -0.164 0.000 0.874 142 Q CA 0.217 55.932 55.803 -0.146 0.000 0.965 142 Q CB 0.616 29.237 28.738 -0.194 0.000 1.074 142 Q HN 0.138 nan 8.270 nan 0.000 0.473 143 K N 0.133 120.465 120.400 -0.114 0.000 2.314 143 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 143 K C 1.033 177.550 176.600 -0.138 0.000 1.045 143 K CA 0.450 56.659 56.287 -0.131 0.000 0.988 143 K CB 0.520 32.986 32.500 -0.055 0.000 0.783 143 K HN -0.055 nan 8.250 nan 0.000 0.484 144 S N 0.817 116.456 115.700 -0.103 0.000 2.575 144 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 144 S C 0.465 175.009 174.600 -0.093 0.000 0.966 144 S CA -0.147 58.004 58.200 -0.081 0.000 0.911 144 S CB -0.025 63.144 63.200 -0.052 0.000 0.780 144 S HN 0.183 nan 8.310 nan 0.000 0.514 145 I N 1.439 121.931 120.570 -0.130 0.000 2.575 145 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 145 I C 1.437 177.489 176.117 -0.108 0.000 1.085 145 I CA -0.492 60.734 61.300 -0.125 0.000 1.403 145 I CB 0.916 38.808 38.000 -0.179 0.000 1.409 145 I HN 0.127 nan 8.210 nan 0.000 0.557 146 A N 5.772 128.547 122.820 -0.075 0.000 2.066 146 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 146 A C 2.014 179.566 177.584 -0.054 0.000 1.157 146 A CA 1.004 53.007 52.037 -0.056 0.000 0.670 146 A CB -0.311 18.669 19.000 -0.035 0.000 0.804 146 A HN 0.829 nan 8.150 nan 0.000 0.453 147 L N -1.147 120.042 121.223 -0.056 0.000 2.131 147 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 147 L C 2.003 178.839 176.870 -0.057 0.000 1.087 147 L CA 0.758 55.576 54.840 -0.038 0.000 0.767 147 L CB -0.076 41.974 42.059 -0.015 0.000 0.917 147 L HN 0.315 nan 8.230 nan 0.000 0.441 148 I N -0.747 119.761 120.570 -0.103 0.000 2.617 148 I HA -0.219 3.951 4.170 -0.000 0.000 0.256 148 I C 2.418 178.421 176.117 -0.190 0.000 1.167 148 I CA 1.079 62.291 61.300 -0.145 0.000 1.469 148 I CB -0.273 37.607 38.000 -0.199 0.000 1.098 148 I HN 0.286 nan 8.210 nan 0.000 0.436 149 Q N 0.201 119.899 119.800 -0.169 0.000 2.187 149 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 149 Q C 1.916 177.872 176.000 -0.073 0.000 0.957 149 Q CA 1.231 56.942 55.803 -0.154 0.000 0.857 149 Q CB 0.049 28.722 28.738 -0.110 0.000 0.929 149 Q HN 0.422 nan 8.270 nan 0.000 0.453 150 N N -0.365 118.305 118.700 -0.050 0.000 2.300 150 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 150 N C 1.666 177.170 175.510 -0.011 0.000 1.016 150 N CA 1.486 54.524 53.050 -0.020 0.000 0.876 150 N CB 0.081 38.561 38.487 -0.013 0.000 0.979 150 N HN 0.256 nan 8.380 nan 0.000 0.432 151 S N -0.634 115.053 115.700 -0.021 0.000 2.436 151 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 151 S C 1.619 176.217 174.600 -0.004 0.000 1.014 151 S CA 0.465 58.661 58.200 -0.007 0.000 0.950 151 S CB -0.271 62.927 63.200 -0.003 0.000 0.784 151 S HN 0.274 nan 8.310 nan 0.000 0.504 152 L N 1.153 122.366 121.223 -0.017 0.000 2.611 152 L HA 0.288 4.628 4.340 -0.000 0.000 0.229 152 L C 1.936 178.852 176.870 0.076 0.000 1.137 152 L CA 0.333 55.190 54.840 0.028 0.000 0.901 152 L CB -0.020 42.038 42.059 -0.003 0.000 1.098 152 L HN 0.335 nan 8.230 nan 0.000 0.456 153 D N -0.027 120.400 120.400 0.045 0.000 2.327 153 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 153 D C 1.863 178.188 176.300 0.041 0.000 0.989 153 D CA 0.641 54.675 54.000 0.056 0.000 0.873 153 D CB 0.621 41.444 40.800 0.037 0.000 0.955 153 D HN 0.338 nan 8.370 nan 0.000 0.515 154 L N -0.073 121.167 121.223 0.028 0.000 2.554 154 L HA 0.092 4.432 4.340 -0.000 0.000 0.225 154 L C 2.290 179.168 176.870 0.014 0.000 1.104 154 L CA 0.037 54.888 54.840 0.018 0.000 0.866 154 L CB 0.205 42.270 42.059 0.010 0.000 1.047 154 L HN -0.116 nan 8.230 nan 0.000 0.468 155 S N 0.595 116.309 115.700 0.023 0.000 2.436 155 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 155 S C -0.529 174.084 174.600 0.021 0.000 1.014 155 S CA 0.509 58.719 58.200 0.017 0.000 0.950 155 S CB -0.461 62.754 63.200 0.024 0.000 0.784 155 S HN 0.187 nan 8.310 nan 0.000 0.504 156 P HA 0.022 nan 4.420 nan 0.000 0.228 156 P C 1.407 178.716 177.300 0.014 0.000 1.151 156 P CA 0.589 63.707 63.100 0.030 0.000 0.770 156 P CB 0.080 31.805 31.700 0.041 0.000 0.786 157 R N -0.053 120.452 120.500 0.009 0.000 2.123 157 R HA 0.106 4.446 4.340 -0.000 0.000 0.209 157 R C 0.309 176.606 176.300 -0.005 0.000 1.078 157 R CA 0.601 56.702 56.100 0.002 0.000 1.028 157 R CB 0.006 30.308 30.300 0.003 0.000 0.939 157 R HN 0.185 nan 8.270 nan 0.000 0.463 158 E N 1.593 121.788 120.200 -0.009 0.000 2.383 158 E HA 0.021 4.371 4.350 -0.000 0.000 0.264 158 E C -0.586 176.001 176.600 -0.022 0.000 1.050 158 E CA 0.193 56.582 56.400 -0.018 0.000 0.896 158 E CB 0.670 30.354 29.700 -0.027 0.000 0.982 158 E HN -0.038 nan 8.360 nan 0.000 0.424 159 E N 2.217 122.403 120.200 -0.024 0.000 2.229 159 E HA 0.165 4.515 4.350 -0.000 0.000 0.283 159 E C -0.508 176.072 176.600 -0.034 0.000 1.030 159 E CA -0.375 56.011 56.400 -0.024 0.000 0.836 159 E CB 0.769 30.457 29.700 -0.020 0.000 1.068 159 E HN 0.280 nan 8.360 nan 0.000 0.401 160 L N 4.341 125.543 121.223 -0.034 0.000 2.421 160 L HA 0.321 4.661 4.340 -0.000 0.000 0.263 160 L C -1.908 174.947 176.870 -0.025 0.000 1.122 160 L CA -1.626 53.185 54.840 -0.049 0.000 0.804 160 L CB -0.218 41.807 42.059 -0.058 0.000 1.150 160 L HN 0.279 nan 8.230 nan 0.000 0.457 161 P HA 0.015 nan 4.420 nan 0.000 0.266 161 P C 0.005 177.358 177.300 0.089 0.000 1.193 161 P CA -0.189 62.952 63.100 0.068 0.000 0.770 161 P CB 0.441 32.218 31.700 0.130 0.000 0.836 162 K N 1.426 121.954 120.400 0.214 0.000 2.360 162 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 162 K C 1.494 178.286 176.600 0.320 0.000 1.046 162 K CA 1.632 58.081 56.287 0.270 0.000 0.940 162 K CB -0.828 31.867 32.500 0.324 0.000 0.748 162 K HN 0.749 nan 8.250 nan 0.000 0.465 163 H N -1.695 117.507 119.070 0.219 0.000 2.539 163 H HA 0.303 4.858 4.556 -0.000 0.000 0.267 163 H C 0.375 175.738 175.328 0.059 0.000 0.982 163 H CA -0.254 55.851 56.048 0.095 0.000 1.146 163 H CB 0.071 29.848 29.762 0.024 0.000 1.382 163 H HN -0.092 nan 8.280 nan 0.000 0.577 164 L N 0.292 121.377 121.223 -0.230 0.000 2.323 164 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 164 L C -0.536 176.291 176.870 -0.072 0.000 1.012 164 L CA -1.070 53.651 54.840 -0.197 0.000 0.820 164 L CB 2.509 44.392 42.059 -0.292 0.000 1.334 164 L HN 0.163 nan 8.230 nan 0.000 0.427 165 T N 2.191 116.719 114.554 -0.044 0.000 3.066 165 T HA 0.463 4.813 4.350 -0.000 0.000 0.318 165 T C -1.355 173.339 174.700 -0.009 0.000 0.979 165 T CA -0.337 61.754 62.100 -0.015 0.000 1.025 165 T CB 0.677 69.547 68.868 0.003 0.000 1.002 165 T HN 0.362 nan 8.240 nan 0.000 0.453 166 L N 5.029 126.248 121.223 -0.007 0.000 2.325 166 L HA 0.697 5.037 4.340 -0.000 0.000 0.279 166 L C -0.217 176.662 176.870 0.015 0.000 1.054 166 L CA -0.336 54.508 54.840 0.007 0.000 0.804 166 L CB 1.395 43.459 42.059 0.007 0.000 1.200 166 L HN 0.571 nan 8.230 nan 0.000 0.436 167 N N 4.798 123.511 118.700 0.021 0.000 2.511 167 N HA 0.358 5.098 4.740 -0.000 0.000 0.249 167 N C -2.155 173.365 175.510 0.016 0.000 0.971 167 N CA -1.709 51.353 53.050 0.019 0.000 0.938 167 N CB 2.129 40.626 38.487 0.017 0.000 1.131 167 N HN 0.402 nan 8.380 nan 0.000 0.505 168 P HA -0.110 nan 4.420 nan 0.000 0.217 168 P C 1.037 178.283 177.300 -0.090 0.000 1.148 168 P CA 0.948 64.067 63.100 0.032 0.000 0.828 168 P CB 0.158 31.891 31.700 0.055 0.000 0.783 169 F N 1.141 120.930 119.950 -0.269 0.000 2.118 169 F HA 0.054 4.581 4.527 -0.000 0.000 0.293 169 F C -0.903 174.515 175.800 -0.636 0.000 1.102 169 F CA 0.634 58.380 58.000 -0.424 0.000 1.247 169 F CB -1.522 37.343 39.000 -0.226 0.000 1.017 169 F HN -0.019 nan 8.300 nan 0.000 0.475 170 P HA -0.045 nan 4.420 nan 0.000 0.249 170 P C -0.759 176.393 177.300 -0.247 0.000 1.229 170 P CA 0.517 63.367 63.100 -0.417 0.000 0.788 170 P CB -0.394 31.221 31.700 -0.142 0.000 1.072 171 Y N -0.689 119.562 120.300 -0.081 0.000 3.825 171 Y HA -0.264 4.286 4.550 -0.000 0.000 0.221 171 Y C 0.493 176.377 175.900 -0.027 0.000 1.195 171 Y CA 0.300 58.370 58.100 -0.051 0.000 1.699 171 Y CB -2.804 35.613 38.460 -0.071 0.000 1.531 171 Y HN 0.291 nan 8.280 nan 0.000 0.640 172 K N -0.022 120.427 120.400 0.081 0.000 2.259 172 K HA 0.883 5.203 4.320 -0.000 0.000 0.249 172 K C 0.225 176.851 176.600 0.044 0.000 0.942 172 K CA -0.618 55.704 56.287 0.059 0.000 0.816 172 K CB 2.809 35.332 32.500 0.038 0.000 1.155 172 K HN 0.155 nan 8.250 nan 0.000 0.428 173 G N 3.307 112.130 108.800 0.039 0.000 2.609 173 G HA2 0.524 4.484 3.960 -0.000 0.000 0.308 173 G HA3 0.524 4.484 3.960 -0.000 0.000 0.308 173 G C -0.804 174.107 174.900 0.018 0.000 1.369 173 G CA -1.024 44.089 45.100 0.022 0.000 0.958 173 G HN 0.492 nan 8.290 nan 0.000 0.499 174 L N 1.549 122.778 121.223 0.010 0.000 2.334 174 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 174 L C -0.089 176.780 176.870 -0.001 0.000 1.036 174 L CA -1.342 53.505 54.840 0.012 0.000 0.807 174 L CB 1.976 44.043 42.059 0.014 0.000 1.231 174 L HN 0.280 nan 8.230 nan 0.000 0.438 175 V N 2.609 122.528 119.914 0.009 0.000 2.311 175 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 175 V C 0.567 176.674 176.094 0.021 0.000 1.022 175 V CA -0.358 61.949 62.300 0.011 0.000 0.830 175 V CB 0.914 32.755 31.823 0.029 0.000 1.012 175 V HN 0.979 nan 8.190 nan 0.000 0.452 176 N N 5.496 124.210 118.700 0.022 0.000 2.148 176 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 176 N C 0.760 176.276 175.510 0.012 0.000 1.031 176 N CA 0.690 53.752 53.050 0.020 0.000 0.848 176 N CB 0.105 38.606 38.487 0.024 0.000 1.005 176 N HN 0.711 nan 8.380 nan 0.000 0.427 177 Q N -1.404 118.407 119.800 0.018 0.000 2.831 177 Q HA 0.406 4.746 4.340 -0.000 0.000 0.322 177 Q C -1.224 174.755 176.000 -0.035 0.000 0.923 177 Q CA -0.960 54.828 55.803 -0.026 0.000 0.767 177 Q CB 1.787 30.482 28.738 -0.072 0.000 1.469 177 Q HN 0.005 nan 8.270 nan 0.000 0.496 178 I N 1.775 122.279 120.570 -0.111 0.000 2.575 178 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 178 I C 0.385 176.324 176.117 -0.296 0.000 1.085 178 I CA 0.072 61.276 61.300 -0.160 0.000 1.403 178 I CB 0.463 38.375 38.000 -0.146 0.000 1.409 178 I HN 0.612 nan 8.210 nan 0.000 0.557 179 I N 4.927 125.284 120.570 -0.355 0.000 2.496 179 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 179 I C 0.100 176.030 176.117 -0.312 0.000 1.080 179 I CA 0.227 61.242 61.300 -0.475 0.000 1.404 179 I CB 0.684 38.320 38.000 -0.606 0.000 1.403 179 I HN 0.599 nan 8.210 nan 0.000 0.539 180 D N 3.561 123.765 120.400 -0.326 0.000 2.569 180 D HA 0.256 4.896 4.640 -0.000 0.000 0.266 180 D C 0.963 177.323 176.300 0.101 0.000 1.164 180 D CA -0.266 53.643 54.000 -0.152 0.000 1.071 180 D CB 2.000 42.611 40.800 -0.315 0.000 1.183 180 D HN 0.490 nan 8.370 nan 0.000 0.613 181 S N -0.786 114.996 115.700 0.136 0.000 2.353 181 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 181 S C 1.492 176.210 174.600 0.196 0.000 1.035 181 S CA 1.226 59.512 58.200 0.144 0.000 1.025 181 S CB -0.157 63.104 63.200 0.102 0.000 0.902 181 S HN 0.289 nan 8.310 nan 0.000 0.440 182 K N -0.043 120.536 120.400 0.299 0.000 2.525 182 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 182 K C 1.431 178.072 176.600 0.068 0.000 1.029 182 K CA 0.158 56.528 56.287 0.138 0.000 1.029 182 K CB -0.193 32.317 32.500 0.017 0.000 0.814 182 K HN 0.634 nan 8.250 nan 0.000 0.503 183 W N 1.226 122.521 121.300 -0.008 0.000 2.942 183 W HA 0.054 4.714 4.660 -0.000 0.000 0.263 183 W C 0.164 176.686 176.519 0.005 0.000 1.296 183 W CA -0.053 57.292 57.345 0.001 0.000 1.504 183 W CB 0.574 30.020 29.460 -0.024 0.000 1.096 183 W HN -0.332 nan 8.180 nan 0.000 0.639 184 V N 0.859 120.891 119.914 0.196 0.000 2.498 184 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 184 V C 0.934 177.073 176.094 0.075 0.000 1.048 184 V CA 0.148 62.518 62.300 0.117 0.000 0.967 184 V CB 0.964 32.838 31.823 0.085 0.000 0.988 184 V HN 0.129 nan 8.190 nan 0.000 0.473 185 G N 4.536 113.375 108.800 0.066 0.000 4.044 185 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 185 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 185 G C -0.422 174.496 174.900 0.029 0.000 1.101 185 G CA -0.101 45.024 45.100 0.041 0.000 0.884 185 G HN 0.431 nan 8.290 nan 0.000 0.538 186 L N 0.277 121.504 121.223 0.006 0.000 2.343 186 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 186 L C 0.463 177.322 176.870 -0.018 0.000 1.056 186 L CA -0.538 54.280 54.840 -0.036 0.000 0.804 186 L CB 1.562 43.547 42.059 -0.123 0.000 1.203 186 L HN -0.154 nan 8.230 nan 0.000 0.440 187 K N 4.118 124.508 120.400 -0.017 0.000 2.751 187 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 187 K C -0.867 175.727 176.600 -0.010 0.000 1.277 187 K CA 0.107 56.390 56.287 -0.006 0.000 1.226 187 K CB -0.175 32.326 32.500 0.001 0.000 1.658 187 K HN 0.370 nan 8.250 nan 0.000 0.303 188 I N 0.678 121.243 120.570 -0.009 0.000 2.656 188 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 188 I C -1.277 174.842 176.117 0.003 0.000 1.144 188 I CA -0.520 60.777 61.300 -0.004 0.000 1.038 188 I CB 2.262 40.262 38.000 -0.000 0.000 1.244 188 I HN 0.244 nan 8.210 nan 0.000 0.420 189 N N 6.827 125.528 118.700 0.001 0.000 2.485 189 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 189 N C 0.890 176.406 175.510 0.011 0.000 0.987 189 N CA -0.232 52.822 53.050 0.006 0.000 0.940 189 N CB 1.081 39.569 38.487 0.002 0.000 1.122 189 N HN 0.584 nan 8.380 nan 0.000 0.509 190 E N 3.823 124.034 120.200 0.019 0.000 2.515 190 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 190 E C 0.832 177.453 176.600 0.034 0.000 1.071 190 E CA 0.630 57.046 56.400 0.027 0.000 0.880 190 E CB -0.021 29.694 29.700 0.025 0.000 0.828 190 E HN 0.583 nan 8.360 nan 0.000 0.540 191 L N -0.056 121.184 121.223 0.028 0.000 2.529 191 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 191 L C 2.234 179.125 176.870 0.035 0.000 1.113 191 L CA 0.363 55.223 54.840 0.033 0.000 0.861 191 L CB -0.044 42.031 42.059 0.026 0.000 1.012 191 L HN 0.026 nan 8.230 nan 0.000 0.461 192 L N -1.061 120.176 121.223 0.023 0.000 2.416 192 L HA 0.024 4.364 4.340 -0.000 0.000 0.216 192 L C 2.231 179.108 176.870 0.011 0.000 1.098 192 L CA 0.305 55.152 54.840 0.011 0.000 0.840 192 L CB -0.088 41.962 42.059 -0.015 0.000 0.981 192 L HN 0.234 nan 8.230 nan 0.000 0.462 193 V N -4.618 115.314 119.914 0.031 0.000 2.725 193 V HA -0.025 4.095 4.120 -0.000 0.000 0.247 193 V C 1.997 178.198 176.094 0.177 0.000 1.058 193 V CA 0.939 63.272 62.300 0.056 0.000 1.080 193 V CB 0.059 31.927 31.823 0.076 0.000 0.713 193 V HN 0.166 nan 8.190 nan 0.000 0.465 194 V N 0.205 120.220 119.914 0.169 0.000 3.129 194 V HA 0.021 4.141 4.120 -0.000 0.000 0.259 194 V C 2.448 178.647 176.094 0.174 0.000 1.116 194 V CA 1.842 64.267 62.300 0.208 0.000 1.127 194 V CB -0.088 31.809 31.823 0.124 0.000 0.742 194 V HN 0.655 nan 8.190 nan 0.000 0.474 195 E N -1.221 119.054 120.200 0.125 0.000 2.385 195 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 195 E C 1.703 178.361 176.600 0.096 0.000 1.013 195 E CA 0.454 56.912 56.400 0.097 0.000 0.866 195 E CB 0.140 29.884 29.700 0.074 0.000 0.832 195 E HN 0.803 nan 8.360 nan 0.000 0.500 196 Y N -0.135 120.117 120.300 -0.080 0.000 2.206 196 Y HA -0.187 4.363 4.550 -0.000 0.000 0.292 196 Y C 1.523 177.319 175.900 -0.173 0.000 1.123 196 Y CA 1.481 59.456 58.100 -0.209 0.000 1.142 196 Y CB -0.352 37.849 38.460 -0.431 0.000 1.006 196 Y HN -0.010 nan 8.280 nan 0.000 0.518 197 Y N 0.164 120.483 120.300 0.031 0.000 2.421 197 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 197 Y C 1.467 177.333 175.900 -0.057 0.000 1.136 197 Y CA 0.967 59.045 58.100 -0.037 0.000 1.255 197 Y CB -0.491 37.998 38.460 0.048 0.000 0.991 197 Y HN 0.130 nan 8.280 nan 0.000 0.552 198 S N 0.639 116.396 115.700 0.095 0.000 2.497 198 S HA 0.352 4.821 4.470 -0.000 0.000 0.176 198 S C 0.109 174.718 174.600 0.015 0.000 1.445 198 S CA -0.961 57.272 58.200 0.054 0.000 1.092 198 S CB 0.473 63.714 63.200 0.067 0.000 1.216 198 S HN 0.106 nan 8.310 nan 0.000 0.486 199 R N 0.000 120.487 120.500 -0.022 0.000 2.786 199 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 199 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 199 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 199 R HN 0.000 nan 8.270 nan 0.000 0.535