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 2ww9_1_I DATA FIRST_RESID 1 DATA SEQUENCE MARYGATSTN PAKSASARGS YLRVSFKNTR ETAQAINGWE LTKAQKYLEQ DATA SEQUENCE VLDHQRAIPF RRFNSSIGRT AQGKEFGVTK ARWPAKSVKF VQGLLQNAAA DATA SEQUENCE NAEAKGLDAT KLYVSHIQVN QAPKQRRRTY RAHGRINKYE SSPSHIELVV DATA SEQUENCE TEK 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 A N 1.987 124.826 122.820 0.032 0.000 2.768 2 A HA 0.702 5.022 4.320 0.000 0.000 0.239 2 A C -0.114 177.495 177.584 0.042 0.000 1.794 2 A CA 0.669 52.723 52.037 0.027 0.000 0.853 2 A CB -0.094 18.916 19.000 0.017 0.000 1.725 2 A HN 0.739 nan 8.150 nan 0.000 0.648 3 R N -3.393 117.131 120.500 0.041 0.000 3.565 3 R HA -0.286 4.054 4.340 0.000 0.000 0.593 3 R C 0.142 176.505 176.300 0.105 0.000 0.241 3 R CA 1.618 57.752 56.100 0.055 0.000 1.829 3 R CB -1.620 28.694 30.300 0.024 0.000 0.936 3 R HN 1.021 nan 8.270 nan 0.000 0.596 4 Y N -0.135 120.141 120.300 -0.040 0.000 2.231 4 Y HA 0.209 4.759 4.550 0.000 0.000 0.294 4 Y C 2.389 178.233 175.900 -0.093 0.000 1.120 4 Y CA 2.316 60.388 58.100 -0.046 0.000 1.141 4 Y CB -0.283 38.137 38.460 -0.066 0.000 1.022 4 Y HN 0.762 nan 8.280 nan 0.000 0.523 5 G N -0.982 107.769 108.800 -0.081 0.000 3.088 5 G HA2 0.250 4.210 3.960 0.000 0.000 0.217 5 G HA3 0.250 4.210 3.960 0.000 0.000 0.217 5 G C 0.192 175.019 174.900 -0.123 0.000 1.159 5 G CA 0.304 45.368 45.100 -0.060 0.000 0.760 5 G HN 0.396 nan 8.290 nan 0.000 0.550 6 A N 1.242 123.967 122.820 -0.160 0.000 3.095 6 A HA 0.485 4.805 4.320 0.000 0.000 0.301 6 A C 1.759 179.124 177.584 -0.364 0.000 1.432 6 A CA 0.405 52.338 52.037 -0.173 0.000 1.140 6 A CB -0.482 18.444 19.000 -0.124 0.000 1.174 6 A HN 0.280 nan 8.150 nan 0.000 0.546 7 T N -1.062 113.268 114.554 -0.374 0.000 2.848 7 T HA -0.130 4.220 4.350 0.000 0.000 0.269 7 T C 1.212 175.484 174.700 -0.714 0.000 1.081 7 T CA 1.468 63.251 62.100 -0.528 0.000 1.125 7 T CB -0.497 68.241 68.868 -0.217 0.000 0.848 7 T HN 0.562 nan 8.240 nan 0.000 0.503 8 S N 0.691 116.079 115.700 -0.520 0.000 2.544 8 S HA 0.300 4.770 4.470 0.000 0.000 0.290 8 S C 0.718 175.079 174.600 -0.398 0.000 1.276 8 S CA 0.418 58.410 58.200 -0.348 0.000 1.075 8 S CB 0.405 63.484 63.200 -0.201 0.000 0.849 8 S HN 0.622 nan 8.310 nan 0.000 0.494 9 T N 4.308 118.733 114.554 -0.214 0.000 3.384 9 T HA 0.303 4.653 4.350 0.000 0.000 0.151 9 T C -0.132 174.561 174.700 -0.012 0.000 0.896 9 T CA -0.185 61.877 62.100 -0.065 0.000 0.896 9 T CB -0.263 68.646 68.868 0.068 0.000 1.319 9 T HN 0.547 nan 8.240 nan 0.000 0.293 10 N N 0.619 119.318 118.700 -0.001 0.000 2.619 10 N HA 0.542 5.282 4.740 0.000 0.000 0.294 10 N C -2.252 173.277 175.510 0.032 0.000 1.279 10 N CA -1.920 51.128 53.050 -0.002 0.000 0.867 10 N CB 1.901 40.379 38.487 -0.015 0.000 1.329 10 N HN 0.105 nan 8.380 nan 0.000 0.557 11 P HA 0.075 nan 4.420 nan 0.000 0.242 11 P C -0.114 177.210 177.300 0.040 0.000 1.197 11 P CA 0.605 63.735 63.100 0.050 0.000 0.765 11 P CB 0.140 31.868 31.700 0.046 0.000 0.936 12 A N -0.047 122.791 122.820 0.030 0.000 2.307 12 A HA 0.131 4.452 4.320 0.000 0.000 0.218 12 A C 1.282 178.883 177.584 0.029 0.000 1.228 12 A CA 0.315 52.367 52.037 0.026 0.000 0.857 12 A CB -0.314 18.697 19.000 0.018 0.000 0.897 12 A HN 0.075 nan 8.150 nan 0.000 0.495 13 K N -0.541 119.881 120.400 0.037 0.000 2.788 13 K HA 0.239 4.559 4.320 0.000 0.000 0.190 13 K C -0.511 176.126 176.600 0.062 0.000 1.143 13 K CA 0.059 56.371 56.287 0.042 0.000 1.099 13 K CB 0.737 33.258 32.500 0.035 0.000 0.767 13 K HN 0.194 nan 8.250 nan 0.000 0.466 14 S N 0.019 115.759 115.700 0.067 0.000 2.627 14 S HA 0.878 5.348 4.470 0.000 0.000 0.283 14 S C -1.697 172.943 174.600 0.066 0.000 1.127 14 S CA -0.493 57.760 58.200 0.089 0.000 0.863 14 S CB 1.826 65.099 63.200 0.121 0.000 1.121 14 S HN 0.277 nan 8.310 nan 0.000 0.479 15 A N 1.285 124.143 122.820 0.062 0.000 2.566 15 A HA 0.919 5.239 4.320 0.000 0.000 0.292 15 A C -1.062 176.537 177.584 0.025 0.000 1.112 15 A CA -0.574 51.486 52.037 0.039 0.000 0.707 15 A CB 1.719 20.736 19.000 0.028 0.000 1.302 15 A HN 0.767 nan 8.150 nan 0.000 0.409 16 S N -1.193 114.513 115.700 0.009 0.000 2.556 16 S HA 0.910 5.380 4.470 0.000 0.000 0.271 16 S C -0.700 173.890 174.600 -0.017 0.000 1.135 16 S CA 0.073 58.264 58.200 -0.015 0.000 0.858 16 S CB 1.894 65.094 63.200 -0.000 0.000 1.114 16 S HN 2.162 nan 8.310 nan 0.000 0.468 17 A N 1.734 124.534 122.820 -0.034 0.000 2.612 17 A HA 0.901 5.221 4.320 0.000 0.000 0.293 17 A C -1.547 176.016 177.584 -0.034 0.000 1.075 17 A CA -0.944 51.078 52.037 -0.026 0.000 0.680 17 A CB 1.454 20.437 19.000 -0.029 0.000 1.279 17 A HN 0.733 nan 8.150 nan 0.000 0.411 18 R N -0.176 120.312 120.500 -0.021 0.000 2.643 18 R HA 0.603 4.943 4.340 0.000 0.000 0.269 18 R C -0.047 176.239 176.300 -0.024 0.000 1.037 18 R CA -0.487 55.600 56.100 -0.020 0.000 0.894 18 R CB 2.332 32.638 30.300 0.009 0.000 1.238 18 R HN 1.086 nan 8.270 nan 0.000 0.459 19 G N -0.174 108.614 108.800 -0.020 0.000 2.462 19 G HA2 0.503 4.463 3.960 0.000 0.000 0.319 19 G HA3 0.503 4.463 3.960 0.000 0.000 0.319 19 G C -0.955 173.793 174.900 -0.254 0.000 1.171 19 G CA -0.369 44.740 45.100 0.016 0.000 0.920 19 G HN 0.297 nan 8.290 nan 0.000 0.499 20 S N -0.801 114.694 115.700 -0.341 0.000 2.689 20 S HA 0.412 4.882 4.470 0.000 0.000 0.274 20 S C -0.833 173.573 174.600 -0.323 0.000 1.176 20 S CA -0.581 57.125 58.200 -0.824 0.000 1.014 20 S CB -0.031 62.898 63.200 -0.451 0.000 1.071 20 S HN 0.855 nan 8.310 nan 0.000 0.478 21 Y N 2.276 122.431 120.300 -0.241 0.000 3.168 21 Y HA -0.221 4.329 4.550 0.000 0.000 0.207 21 Y C 0.080 175.908 175.900 -0.120 0.000 1.280 21 Y CA 0.323 58.385 58.100 -0.063 0.000 1.235 21 Y CB -1.758 36.693 38.460 -0.015 0.000 1.370 21 Y HN 0.558 nan 8.280 nan 0.000 0.537 22 L N 0.220 121.371 121.223 -0.119 0.000 2.375 22 L HA 0.464 4.804 4.340 0.000 0.000 0.268 22 L C 1.047 177.734 176.870 -0.305 0.000 1.058 22 L CA -0.852 53.832 54.840 -0.259 0.000 0.803 22 L CB 1.155 42.926 42.059 -0.479 0.000 1.212 22 L HN 0.142 nan 8.230 nan 0.000 0.451 23 R N 1.646 121.988 120.500 -0.263 0.000 4.048 23 R HA 0.383 4.724 4.340 0.000 0.000 0.290 23 R C -1.311 174.867 176.300 -0.203 0.000 1.519 23 R CA -0.179 55.814 56.100 -0.178 0.000 1.446 23 R CB 0.277 30.514 30.300 -0.105 0.000 1.455 23 R HN 0.274 nan 8.270 nan 0.000 0.706 24 V N 0.258 119.984 119.914 -0.314 0.000 2.686 24 V HA 0.123 4.243 4.120 0.000 0.000 0.306 24 V C 0.412 176.488 176.094 -0.030 0.000 1.065 24 V CA -0.911 61.266 62.300 -0.205 0.000 0.894 24 V CB 2.064 33.686 31.823 -0.334 0.000 1.004 24 V HN 0.427 nan 8.190 nan 0.000 0.424 25 S N 2.357 118.106 115.700 0.081 0.000 2.806 25 S HA -0.115 4.355 4.470 0.000 0.000 0.334 25 S C 0.800 175.541 174.600 0.235 0.000 1.226 25 S CA 0.399 58.681 58.200 0.137 0.000 1.017 25 S CB -0.114 63.158 63.200 0.119 0.000 0.712 25 S HN 0.690 nan 8.310 nan 0.000 0.491 26 F N 4.709 124.669 119.950 0.017 0.000 2.187 26 F HA 0.105 4.632 4.527 0.000 0.000 0.295 26 F C 1.885 177.654 175.800 -0.051 0.000 1.091 26 F CA 1.518 59.518 58.000 0.000 0.000 1.308 26 F CB -0.451 38.529 39.000 -0.032 0.000 1.030 26 F HN 0.663 nan 8.300 nan 0.000 0.487 27 K N -0.149 120.188 120.400 -0.104 0.000 2.103 27 K HA -0.099 4.221 4.320 0.000 0.000 0.204 27 K C 1.492 177.930 176.600 -0.270 0.000 1.052 27 K CA 1.772 57.808 56.287 -0.419 0.000 0.945 27 K CB -0.253 31.880 32.500 -0.613 0.000 0.722 27 K HN 0.305 nan 8.250 nan 0.000 0.443 28 N N -0.787 117.907 118.700 -0.010 0.000 2.356 28 N HA -0.006 4.734 4.740 0.000 0.000 0.178 28 N C 0.928 176.529 175.510 0.150 0.000 1.075 28 N CA 0.584 53.753 53.050 0.198 0.000 0.889 28 N CB 0.662 39.304 38.487 0.259 0.000 0.999 28 N HN -0.025 nan 8.380 nan 0.000 0.464 29 T N 0.491 115.102 114.554 0.095 0.000 3.057 29 T HA 0.014 4.364 4.350 0.000 0.000 0.254 29 T C 1.756 176.431 174.700 -0.042 0.000 1.094 29 T CA 0.314 62.452 62.100 0.063 0.000 1.088 29 T CB 0.114 69.087 68.868 0.175 0.000 0.934 29 T HN 0.344 nan 8.240 nan 0.000 0.497 30 R N 1.591 122.039 120.500 -0.087 0.000 2.092 30 R HA 0.068 4.408 4.340 0.000 0.000 0.231 30 R C 1.832 178.048 176.300 -0.141 0.000 1.119 30 R CA 1.043 57.051 56.100 -0.152 0.000 0.970 30 R CB -0.282 29.859 30.300 -0.265 0.000 0.864 30 R HN 0.203 nan 8.270 nan 0.000 0.440 31 E N 0.926 121.066 120.200 -0.099 0.000 2.107 31 E HA -0.078 4.272 4.350 0.000 0.000 0.191 31 E C 1.987 178.444 176.600 -0.239 0.000 0.982 31 E CA 1.666 57.986 56.400 -0.133 0.000 0.809 31 E CB -0.224 29.457 29.700 -0.031 0.000 0.756 31 E HN 0.403 nan 8.360 nan 0.000 0.459 32 T N 1.366 115.803 114.554 -0.195 0.000 2.777 32 T HA -0.077 4.273 4.350 0.000 0.000 0.266 32 T C 1.984 176.563 174.700 -0.202 0.000 1.040 32 T CA 1.332 63.316 62.100 -0.193 0.000 1.141 32 T CB -0.151 68.656 68.868 -0.101 0.000 0.868 32 T HN 0.243 nan 8.240 nan 0.000 0.444 33 A N 1.437 124.141 122.820 -0.193 0.000 1.933 33 A HA -0.125 4.195 4.320 0.000 0.000 0.218 33 A C 2.243 179.683 177.584 -0.240 0.000 1.175 33 A CA 1.783 53.691 52.037 -0.215 0.000 0.628 33 A CB -0.609 18.270 19.000 -0.201 0.000 0.814 33 A HN 0.441 nan 8.150 nan 0.000 0.444 34 Q N -0.310 119.354 119.800 -0.227 0.000 2.378 34 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 34 Q C 1.296 177.134 176.000 -0.270 0.000 0.954 34 Q CA 1.526 57.192 55.803 -0.227 0.000 0.901 34 Q CB -0.371 28.259 28.738 -0.179 0.000 0.981 34 Q HN 0.494 nan 8.270 nan 0.000 0.483 35 A N -0.278 122.359 122.820 -0.304 0.000 2.431 35 A HA 0.251 4.571 4.320 0.000 0.000 0.239 35 A C 1.524 178.822 177.584 -0.478 0.000 1.230 35 A CA 0.113 51.925 52.037 -0.374 0.000 0.928 35 A CB -0.403 18.385 19.000 -0.354 0.000 1.006 35 A HN 0.457 nan 8.150 nan 0.000 0.520 36 I N -2.295 118.027 120.570 -0.414 0.000 2.208 36 I HA -0.064 4.107 4.170 0.000 0.000 0.245 36 I C 0.073 175.837 176.117 -0.588 0.000 1.097 36 I CA 0.850 61.930 61.300 -0.366 0.000 1.363 36 I CB -0.338 37.537 38.000 -0.208 0.000 1.051 36 I HN 0.217 nan 8.210 nan 0.000 0.413 37 N N 0.205 118.324 118.700 -0.967 0.000 6.510 37 N HA 0.339 5.079 4.740 0.000 0.000 0.114 37 N C -1.068 173.743 175.510 -1.163 0.000 0.949 37 N CA 0.363 52.944 53.050 -0.782 0.000 1.230 37 N CB 1.242 39.371 38.487 -0.596 0.000 1.378 37 N HN 0.385 nan 8.380 nan 0.000 1.179 38 G N 1.990 110.305 108.800 -0.808 0.000 2.160 38 G HA2 0.522 4.482 3.960 0.000 0.000 0.288 38 G HA3 0.522 4.482 3.960 0.000 0.000 0.288 38 G C -1.808 173.066 174.900 -0.044 0.000 1.335 38 G CA -0.433 44.352 45.100 -0.525 0.000 1.249 38 G HN 0.421 nan 8.290 nan 0.000 0.614 39 W N 0.369 121.628 121.300 -0.069 0.000 3.078 39 W HA -0.101 4.559 4.660 0.000 0.000 0.465 39 W C 0.102 176.574 176.519 -0.077 0.000 1.859 39 W CA -1.211 56.084 57.345 -0.083 0.000 0.459 39 W CB -1.412 27.979 29.460 -0.115 0.000 2.859 39 W HN 0.841 nan 8.180 nan 0.000 0.416 40 E N 2.649 122.954 120.200 0.175 0.000 2.351 40 E HA 0.582 4.932 4.350 0.000 0.000 0.255 40 E C 1.145 177.797 176.600 0.086 0.000 1.188 40 E CA -0.724 55.734 56.400 0.096 0.000 0.940 40 E CB 0.335 30.069 29.700 0.055 0.000 1.094 40 E HN 0.360 nan 8.360 nan 0.000 0.474 41 L N -0.310 120.944 121.223 0.052 0.000 2.083 41 L HA -0.180 4.160 4.340 0.000 0.000 0.209 41 L C 2.325 179.216 176.870 0.036 0.000 1.083 41 L CA 1.705 56.570 54.840 0.042 0.000 0.752 41 L CB -0.576 41.499 42.059 0.025 0.000 0.899 41 L HN 0.688 nan 8.230 nan 0.000 0.433 42 T N -0.849 113.713 114.554 0.013 0.000 2.821 42 T HA -0.136 4.214 4.350 0.000 0.000 0.267 42 T C 2.046 176.724 174.700 -0.036 0.000 1.046 42 T CA 1.099 63.193 62.100 -0.010 0.000 1.139 42 T CB 0.061 68.916 68.868 -0.021 0.000 0.871 42 T HN 0.075 nan 8.240 nan 0.000 0.454 43 K N 0.885 121.244 120.400 -0.070 0.000 2.057 43 K HA 0.157 4.477 4.320 0.000 0.000 0.206 43 K C 2.492 179.069 176.600 -0.038 0.000 1.050 43 K CA 1.211 57.373 56.287 -0.209 0.000 0.935 43 K CB -0.792 31.413 32.500 -0.493 0.000 0.715 43 K HN 0.433 nan 8.250 nan 0.000 0.439 44 A N 1.176 124.109 122.820 0.188 0.000 1.933 44 A HA -0.212 4.108 4.320 0.000 0.000 0.218 44 A C 2.196 179.894 177.584 0.189 0.000 1.175 44 A CA 1.682 53.900 52.037 0.301 0.000 0.628 44 A CB -0.461 18.655 19.000 0.193 0.000 0.814 44 A HN 0.438 nan 8.150 nan 0.000 0.444 45 Q N -0.674 119.183 119.800 0.096 0.000 2.050 45 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 45 Q C 1.110 177.140 176.000 0.049 0.000 0.980 45 Q CA 1.787 57.626 55.803 0.060 0.000 0.840 45 Q CB -0.023 28.732 28.738 0.028 0.000 0.898 45 Q HN 0.440 nan 8.270 nan 0.000 0.424 46 K N -0.835 119.581 120.400 0.026 0.000 2.410 46 K HA 0.040 4.360 4.320 0.000 0.000 0.200 46 K C 0.695 177.288 176.600 -0.011 0.000 1.023 46 K CA -0.030 56.250 56.287 -0.013 0.000 1.149 46 K CB 0.170 32.642 32.500 -0.046 0.000 0.859 46 K HN 0.264 nan 8.250 nan 0.000 0.514 47 Y N 0.141 120.431 120.300 -0.015 0.000 2.262 47 Y HA 0.072 4.622 4.550 0.000 0.000 0.295 47 Y C 1.256 177.193 175.900 0.061 0.000 1.121 47 Y CA 1.149 59.270 58.100 0.035 0.000 1.144 47 Y CB 0.236 38.804 38.460 0.180 0.000 1.043 47 Y HN -0.082 nan 8.280 nan 0.000 0.528 48 L N -0.161 121.130 121.223 0.113 0.000 2.141 48 L HA -0.152 4.188 4.340 0.000 0.000 0.209 48 L C 2.084 178.955 176.870 0.002 0.000 1.094 48 L CA 1.405 56.287 54.840 0.071 0.000 0.763 48 L CB -0.384 41.739 42.059 0.107 0.000 0.908 48 L HN 0.270 nan 8.230 nan 0.000 0.437 49 E N -0.229 119.963 120.200 -0.013 0.000 2.107 49 E HA -0.202 4.148 4.350 0.000 0.000 0.191 49 E C 2.148 178.718 176.600 -0.051 0.000 0.982 49 E CA 0.790 57.178 56.400 -0.020 0.000 0.809 49 E CB 0.046 29.737 29.700 -0.016 0.000 0.756 49 E HN 0.547 nan 8.360 nan 0.000 0.459 50 Q N 0.180 119.914 119.800 -0.110 0.000 2.311 50 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 50 Q C 2.231 178.152 176.000 -0.131 0.000 0.954 50 Q CA 0.495 56.221 55.803 -0.129 0.000 0.885 50 Q CB 0.259 28.882 28.738 -0.192 0.000 0.963 50 Q HN 0.122 nan 8.270 nan 0.000 0.471 51 V N 1.369 121.179 119.914 -0.173 0.000 2.407 51 V HA -0.234 3.886 4.120 0.000 0.000 0.248 51 V C 2.100 178.195 176.094 0.002 0.000 1.055 51 V CA 1.216 63.454 62.300 -0.103 0.000 1.049 51 V CB -0.370 31.412 31.823 -0.068 0.000 0.662 51 V HN 0.444 nan 8.190 nan 0.000 0.455 52 L N 0.001 121.231 121.223 0.012 0.000 2.046 52 L HA -0.173 4.167 4.340 0.000 0.000 0.208 52 L C 2.266 179.159 176.870 0.038 0.000 1.077 52 L CA 2.275 57.139 54.840 0.039 0.000 0.747 52 L CB -1.111 40.968 42.059 0.032 0.000 0.896 52 L HN 0.423 nan 8.230 nan 0.000 0.432 53 D N -1.795 118.624 120.400 0.030 0.000 2.103 53 D HA -0.165 4.475 4.640 0.000 0.000 0.199 53 D C 1.316 177.703 176.300 0.145 0.000 0.978 53 D CA 1.622 55.658 54.000 0.059 0.000 0.829 53 D CB 0.405 41.221 40.800 0.027 0.000 0.981 53 D HN 0.508 nan 8.370 nan 0.000 0.464 54 H N -2.106 116.933 119.070 -0.052 0.000 2.122 54 H HA 0.053 4.609 4.556 0.000 0.000 0.141 54 H C 0.232 175.534 175.328 -0.043 0.000 0.900 54 H CA -0.076 55.940 56.048 -0.053 0.000 0.616 54 H CB 0.091 29.820 29.762 -0.055 0.000 0.582 54 H HN -0.206 nan 8.280 nan 0.000 0.369 55 Q N 1.858 121.660 119.800 0.004 0.000 2.283 55 Q HA 0.232 4.572 4.340 0.000 0.000 0.223 55 Q C 0.046 176.033 176.000 -0.022 0.000 0.918 55 Q CA 0.199 55.964 55.803 -0.064 0.000 0.952 55 Q CB -0.113 28.471 28.738 -0.257 0.000 1.030 55 Q HN 0.291 nan 8.270 nan 0.000 0.452 56 R N -3.027 117.500 120.500 0.045 0.000 2.761 56 R HA -0.139 4.201 4.340 0.000 0.000 0.060 56 R C 0.767 177.205 176.300 0.230 0.000 0.888 56 R CA 0.975 57.174 56.100 0.166 0.000 1.565 56 R CB -2.529 27.912 30.300 0.233 0.000 0.592 56 R HN 0.471 nan 8.270 nan 0.000 0.678 57 A N 1.770 124.747 122.820 0.262 0.000 6.067 57 A HA -0.161 4.159 4.320 0.000 0.000 0.477 57 A C 0.473 178.239 177.584 0.303 0.000 1.806 57 A CA 1.604 53.812 52.037 0.284 0.000 1.465 57 A CB -0.912 18.323 19.000 0.390 0.000 1.362 57 A HN 0.730 nan 8.150 nan 0.000 0.578 58 I N -0.412 120.268 120.570 0.183 0.000 2.647 58 I HA 0.521 4.691 4.170 0.000 0.000 0.295 58 I C -2.414 173.576 176.117 -0.212 0.000 1.078 58 I CA -2.622 58.728 61.300 0.084 0.000 1.048 58 I CB 2.209 40.214 38.000 0.009 0.000 1.239 58 I HN 0.483 nan 8.210 nan 0.000 0.421 59 P HA -0.013 nan 4.420 nan 0.000 0.264 59 P C -1.446 175.648 177.300 -0.343 0.000 1.173 59 P CA 0.705 63.733 63.100 -0.121 0.000 0.761 59 P CB 0.073 31.734 31.700 -0.065 0.000 0.794 60 F N 2.586 122.552 119.950 0.027 0.000 2.427 60 F HA 0.353 4.880 4.527 0.000 0.000 0.348 60 F C 1.431 177.240 175.800 0.015 0.000 1.125 60 F CA -0.367 57.648 58.000 0.026 0.000 0.989 60 F CB 1.721 40.734 39.000 0.023 0.000 1.165 60 F HN 0.141 nan 8.300 nan 0.000 0.442 61 R N 0.844 121.421 120.500 0.128 0.000 2.075 61 R HA 0.119 4.459 4.340 0.000 0.000 0.220 61 R C 1.735 178.090 176.300 0.093 0.000 1.118 61 R CA 0.828 56.972 56.100 0.074 0.000 0.986 61 R CB -0.026 30.284 30.300 0.016 0.000 0.884 61 R HN 0.415 nan 8.270 nan 0.000 0.439 62 R N -1.585 118.994 120.500 0.131 0.000 2.507 62 R HA 0.217 4.557 4.340 0.000 0.000 0.230 62 R C -0.699 175.710 176.300 0.183 0.000 0.897 62 R CA 0.017 56.185 56.100 0.112 0.000 1.006 62 R CB 0.347 30.692 30.300 0.074 0.000 1.341 62 R HN 0.075 nan 8.270 nan 0.000 0.604 63 F N 2.824 122.806 119.950 0.054 0.000 2.395 63 F HA 0.310 4.837 4.527 0.000 0.000 0.347 63 F C -0.335 175.464 175.800 -0.003 0.000 1.157 63 F CA -1.165 56.848 58.000 0.021 0.000 1.272 63 F CB -0.054 38.970 39.000 0.040 0.000 1.607 63 F HN 0.185 nan 8.300 nan 0.000 0.571 64 N N 0.050 118.670 118.700 -0.133 0.000 2.238 64 N HA 0.098 4.838 4.740 0.000 0.000 0.235 64 N C -0.286 175.083 175.510 -0.235 0.000 1.209 64 N CA -0.190 52.764 53.050 -0.160 0.000 0.879 64 N CB -0.076 38.400 38.487 -0.018 0.000 1.136 64 N HN 0.137 nan 8.380 nan 0.000 0.517 65 S N -0.607 114.885 115.700 -0.346 0.000 2.563 65 S HA 0.072 4.542 4.470 0.000 0.000 0.284 65 S C 0.423 174.864 174.600 -0.264 0.000 1.331 65 S CA -0.721 57.316 58.200 -0.271 0.000 1.047 65 S CB 0.838 63.876 63.200 -0.271 0.000 0.859 65 S HN 0.221 nan 8.310 nan 0.000 0.514 66 S N 2.434 118.036 115.700 -0.165 0.000 2.537 66 S HA 0.367 4.837 4.470 0.000 0.000 0.286 66 S C 0.422 174.935 174.600 -0.145 0.000 1.299 66 S CA -0.249 57.872 58.200 -0.132 0.000 1.067 66 S CB -1.118 62.033 63.200 -0.081 0.000 0.864 66 S HN 0.798 nan 8.310 nan 0.000 0.494 67 I N 1.263 121.748 120.570 -0.142 0.000 9.201 67 I HA -0.210 3.960 4.170 0.000 0.000 0.245 67 I C 0.893 176.968 176.117 -0.069 0.000 1.871 67 I CA 0.387 61.612 61.300 -0.125 0.000 2.037 67 I CB -0.695 37.203 38.000 -0.170 0.000 3.976 67 I HN 0.780 nan 8.210 nan 0.000 0.170 68 G N 2.220 110.996 108.800 -0.039 0.000 2.928 68 G HA2 0.650 4.610 3.960 0.000 0.000 0.163 68 G HA3 0.650 4.610 3.960 0.000 0.000 0.163 68 G C -0.715 174.177 174.900 -0.014 0.000 1.573 68 G CA -0.131 44.960 45.100 -0.014 0.000 1.084 68 G HN 0.625 nan 8.290 nan 0.000 0.569 69 R N -0.819 119.683 120.500 0.003 0.000 2.670 69 R HA 0.661 5.001 4.340 0.000 0.000 0.289 69 R C -0.700 175.613 176.300 0.021 0.000 0.965 69 R CA -0.364 55.739 56.100 0.005 0.000 0.899 69 R CB 2.102 32.405 30.300 0.005 0.000 1.173 69 R HN 0.756 nan 8.270 nan 0.000 0.456 70 T N -1.210 113.359 114.554 0.025 0.000 2.923 70 T HA 0.927 5.277 4.350 0.000 0.000 0.311 70 T C -0.682 174.045 174.700 0.045 0.000 1.183 70 T CA -0.422 61.705 62.100 0.044 0.000 1.020 70 T CB 2.178 71.075 68.868 0.048 0.000 1.165 70 T HN 0.740 nan 8.240 nan 0.000 0.482 71 A N 1.199 124.052 122.820 0.055 0.000 3.828 71 A HA 0.654 4.974 4.320 0.000 0.000 0.260 71 A C -1.913 175.710 177.584 0.065 0.000 0.983 71 A CA -0.850 51.225 52.037 0.063 0.000 0.549 71 A CB 0.053 19.108 19.000 0.090 0.000 1.718 71 A HN 1.173 nan 8.150 nan 0.000 0.841 72 Q N 0.388 120.230 119.800 0.069 0.000 2.348 72 Q HA 0.755 5.095 4.340 0.000 0.000 0.271 72 Q C 0.055 176.111 176.000 0.093 0.000 1.067 72 Q CA -0.097 55.748 55.803 0.070 0.000 0.839 72 Q CB 1.650 30.417 28.738 0.048 0.000 1.354 72 Q HN 2.044 nan 8.270 nan 0.000 0.447 73 G N 0.572 109.437 108.800 0.108 0.000 2.827 73 G HA2 0.434 4.394 3.960 0.000 0.000 0.202 73 G HA3 0.434 4.394 3.960 0.000 0.000 0.202 73 G C -0.784 174.197 174.900 0.135 0.000 1.185 73 G CA -0.411 44.770 45.100 0.135 0.000 0.920 73 G HN 0.551 nan 8.290 nan 0.000 0.550 74 K N -0.948 119.546 120.400 0.158 0.000 2.020 74 K HA -0.217 4.103 4.320 0.000 0.000 0.142 74 K C 0.035 176.790 176.600 0.258 0.000 1.458 74 K CA 1.873 58.281 56.287 0.202 0.000 0.544 74 K CB -1.201 31.411 32.500 0.186 0.000 0.566 74 K HN 1.083 nan 8.250 nan 0.000 0.927 75 E N -1.460 118.884 120.200 0.240 0.000 2.305 75 E HA -0.204 4.147 4.350 0.000 0.000 0.242 75 E C -0.563 176.178 176.600 0.235 0.000 1.143 75 E CA 0.852 57.373 56.400 0.202 0.000 0.716 75 E CB -2.210 27.576 29.700 0.143 0.000 1.255 75 E HN 0.400 nan 8.360 nan 0.000 0.391 76 F N 1.002 120.978 119.950 0.042 0.000 2.467 76 F HA 0.453 4.980 4.527 0.000 0.000 0.349 76 F C 1.549 177.356 175.800 0.012 0.000 1.182 76 F CA 0.590 58.608 58.000 0.029 0.000 1.279 76 F CB 0.458 39.477 39.000 0.031 0.000 1.626 76 F HN 0.371 nan 8.300 nan 0.000 0.596 77 G N 1.692 110.494 108.800 0.004 0.000 2.175 77 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 77 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 77 G C -0.162 174.754 174.900 0.027 0.000 0.982 77 G CA 0.127 45.220 45.100 -0.011 0.000 0.641 77 G HN 0.952 nan 8.290 nan 0.000 0.527 78 V N -4.062 115.890 119.914 0.063 0.000 3.182 78 V HA 1.013 5.133 4.120 0.000 0.000 0.311 78 V C 0.587 176.726 176.094 0.076 0.000 1.221 78 V CA 0.450 62.794 62.300 0.073 0.000 1.060 78 V CB 1.710 33.593 31.823 0.100 0.000 1.164 78 V HN 0.547 nan 8.190 nan 0.000 0.466 79 T N -0.830 113.771 114.554 0.077 0.000 3.328 79 T HA 0.322 4.672 4.350 0.000 0.000 0.297 79 T C -0.075 174.666 174.700 0.069 0.000 0.882 79 T CA -0.216 61.925 62.100 0.068 0.000 0.906 79 T CB -0.113 68.779 68.868 0.040 0.000 1.210 79 T HN 0.653 nan 8.240 nan 0.000 0.631 80 K N 2.542 122.991 120.400 0.082 0.000 2.877 80 K HA 0.717 5.037 4.320 0.000 0.000 0.176 80 K C -0.061 176.596 176.600 0.095 0.000 1.075 80 K CA -0.179 56.133 56.287 0.043 0.000 0.939 80 K CB 0.869 33.351 32.500 -0.031 0.000 1.237 80 K HN 0.362 nan 8.250 nan 0.000 0.607 81 A N 1.770 124.684 122.820 0.157 0.000 2.483 81 A HA 0.474 4.794 4.320 0.000 0.000 0.238 81 A C 0.061 177.712 177.584 0.113 0.000 1.070 81 A CA 0.191 52.375 52.037 0.244 0.000 0.770 81 A CB 0.383 19.542 19.000 0.265 0.000 1.008 81 A HN 0.585 nan 8.150 nan 0.000 0.497 82 R N -0.428 120.134 120.500 0.104 0.000 2.906 82 R HA 0.517 4.857 4.340 0.000 0.000 0.258 82 R C -1.679 174.714 176.300 0.155 0.000 1.156 82 R CA -0.493 55.455 56.100 -0.253 0.000 0.996 82 R CB 1.321 31.184 30.300 -0.727 0.000 1.259 82 R HN 0.954 nan 8.270 nan 0.000 0.462 83 W N 0.504 121.846 121.300 0.070 0.000 1.485 83 W HA 0.430 5.090 4.660 0.000 0.000 0.305 83 W C -2.588 173.995 176.519 0.107 0.000 0.879 83 W CA -1.626 55.781 57.345 0.102 0.000 1.822 83 W CB 0.028 29.516 29.460 0.047 0.000 1.990 83 W HN 0.176 nan 8.180 nan 0.000 0.441 84 P HA 0.382 nan 4.420 nan 0.000 0.291 84 P C 0.429 177.846 177.300 0.196 0.000 1.340 84 P CA 0.010 63.193 63.100 0.138 0.000 0.799 84 P CB 1.818 33.605 31.700 0.144 0.000 0.917 85 A N 3.261 126.191 122.820 0.184 0.000 2.308 85 A HA 0.035 4.355 4.320 0.000 0.000 0.217 85 A C 1.963 179.630 177.584 0.139 0.000 1.216 85 A CA 0.333 52.468 52.037 0.162 0.000 0.864 85 A CB -0.229 18.861 19.000 0.151 0.000 0.902 85 A HN 0.350 nan 8.150 nan 0.000 0.499 86 K N 0.523 121.005 120.400 0.136 0.000 2.057 86 K HA 0.008 4.328 4.320 0.000 0.000 0.206 86 K C 1.796 178.490 176.600 0.157 0.000 1.050 86 K CA 2.106 58.466 56.287 0.121 0.000 0.935 86 K CB -0.270 32.293 32.500 0.104 0.000 0.715 86 K HN 0.305 nan 8.250 nan 0.000 0.439 87 S N -0.416 115.397 115.700 0.188 0.000 2.496 87 S HA 0.015 4.485 4.470 0.000 0.000 0.224 87 S C 1.678 176.397 174.600 0.198 0.000 0.996 87 S CA 0.538 58.882 58.200 0.240 0.000 0.927 87 S CB 0.142 63.473 63.200 0.218 0.000 0.774 87 S HN 0.061 nan 8.310 nan 0.000 0.524 88 V N 1.850 121.861 119.914 0.162 0.000 2.453 88 V HA -0.070 4.050 4.120 0.000 0.000 0.247 88 V C 2.340 178.510 176.094 0.126 0.000 1.048 88 V CA 1.446 63.822 62.300 0.128 0.000 1.049 88 V CB -0.389 31.506 31.823 0.121 0.000 0.672 88 V HN 0.382 nan 8.190 nan 0.000 0.457 89 K N -0.516 119.969 120.400 0.142 0.000 2.097 89 K HA -0.183 4.138 4.320 0.000 0.000 0.205 89 K C 2.144 178.859 176.600 0.191 0.000 1.050 89 K CA 1.431 57.798 56.287 0.134 0.000 0.938 89 K CB -0.222 32.343 32.500 0.108 0.000 0.718 89 K HN 0.347 nan 8.250 nan 0.000 0.442 90 F N 1.055 121.024 119.950 0.032 0.000 2.134 90 F HA -0.132 4.396 4.527 0.000 0.000 0.299 90 F C 1.704 177.512 175.800 0.014 0.000 1.097 90 F CA 1.053 59.066 58.000 0.021 0.000 1.264 90 F CB -0.498 38.517 39.000 0.025 0.000 1.001 90 F HN -0.201 nan 8.300 nan 0.000 0.479 91 V N 0.257 120.186 119.914 0.025 0.000 2.951 91 V HA -0.152 3.968 4.120 0.000 0.000 0.255 91 V C 2.324 178.400 176.094 -0.029 0.000 1.088 91 V CA 1.119 63.345 62.300 -0.124 0.000 1.109 91 V CB -0.470 31.279 31.823 -0.123 0.000 0.724 91 V HN 0.270 nan 8.190 nan 0.000 0.471 92 Q N 0.545 120.367 119.800 0.037 0.000 2.119 92 Q HA -0.079 4.262 4.340 0.000 0.000 0.201 92 Q C 2.380 178.405 176.000 0.041 0.000 0.972 92 Q CA 1.703 57.530 55.803 0.041 0.000 0.847 92 Q CB -0.540 28.231 28.738 0.054 0.000 0.903 92 Q HN 0.661 nan 8.270 nan 0.000 0.433 93 G N 0.549 109.391 108.800 0.070 0.000 2.448 93 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 93 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 93 G C 1.480 176.409 174.900 0.048 0.000 1.135 93 G CA 0.059 45.204 45.100 0.075 0.000 0.784 93 G HN 0.236 nan 8.290 nan 0.000 0.543 94 L N -0.238 120.991 121.223 0.010 0.000 2.068 94 L HA 0.169 4.509 4.340 0.000 0.000 0.204 94 L C 2.814 179.663 176.870 -0.034 0.000 1.076 94 L CA 0.635 55.451 54.840 -0.041 0.000 0.753 94 L CB -0.119 41.849 42.059 -0.152 0.000 0.910 94 L HN 0.192 nan 8.230 nan 0.000 0.439 95 L N -0.349 120.857 121.223 -0.029 0.000 2.093 95 L HA -0.247 4.093 4.340 0.000 0.000 0.208 95 L C 2.778 179.647 176.870 -0.001 0.000 1.085 95 L CA 1.474 56.305 54.840 -0.016 0.000 0.755 95 L CB -0.523 41.533 42.059 -0.004 0.000 0.904 95 L HN 0.463 nan 8.230 nan 0.000 0.435 96 Q N -0.205 119.600 119.800 0.008 0.000 2.119 96 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 96 Q C 1.845 177.851 176.000 0.010 0.000 0.972 96 Q CA 1.810 57.620 55.803 0.012 0.000 0.847 96 Q CB -0.603 28.146 28.738 0.018 0.000 0.903 96 Q HN 0.540 nan 8.270 nan 0.000 0.433 97 N N 0.794 119.499 118.700 0.009 0.000 2.142 97 N HA -0.130 4.610 4.740 0.000 0.000 0.186 97 N C 1.825 177.336 175.510 0.003 0.000 1.023 97 N CA 1.190 54.245 53.050 0.007 0.000 0.852 97 N CB -0.067 38.425 38.487 0.008 0.000 0.998 97 N HN 0.384 nan 8.380 nan 0.000 0.424 98 A N 0.655 123.472 122.820 -0.005 0.000 1.969 98 A HA 0.090 4.410 4.320 0.000 0.000 0.218 98 A C 2.132 179.717 177.584 0.002 0.000 1.169 98 A CA 1.548 53.580 52.037 -0.007 0.000 0.635 98 A CB -0.510 18.478 19.000 -0.020 0.000 0.810 98 A HN 0.455 nan 8.150 nan 0.000 0.445 99 A N -1.253 121.570 122.820 0.005 0.000 2.178 99 A HA 0.538 4.859 4.320 0.000 0.000 0.211 99 A C 2.009 179.599 177.584 0.010 0.000 1.157 99 A CA 1.167 53.210 52.037 0.009 0.000 0.780 99 A CB -0.329 18.677 19.000 0.009 0.000 0.828 99 A HN 0.854 nan 8.150 nan 0.000 0.476 100 A N -0.338 122.488 122.820 0.010 0.000 2.140 100 A HA 0.103 4.423 4.320 0.000 0.000 0.209 100 A C 1.599 179.190 177.584 0.011 0.000 1.181 100 A CA 0.677 52.721 52.037 0.010 0.000 0.824 100 A CB -0.121 18.885 19.000 0.010 0.000 0.879 100 A HN 0.404 nan 8.150 nan 0.000 0.480 101 N N 1.023 119.729 118.700 0.011 0.000 2.300 101 N HA 0.041 4.781 4.740 0.000 0.000 0.179 101 N C 1.053 176.572 175.510 0.015 0.000 1.016 101 N CA 1.145 54.203 53.050 0.013 0.000 0.876 101 N CB -0.270 38.224 38.487 0.011 0.000 0.979 101 N HN 0.365 nan 8.380 nan 0.000 0.432 102 A N 0.354 123.183 122.820 0.015 0.000 3.197 102 A HA 0.277 4.597 4.320 0.000 0.000 0.263 102 A C 0.803 178.396 177.584 0.016 0.000 1.524 102 A CA 0.058 52.106 52.037 0.018 0.000 1.176 102 A CB -0.154 18.858 19.000 0.020 0.000 1.096 102 A HN 0.050 nan 8.150 nan 0.000 0.655 103 E N -1.257 118.952 120.200 0.015 0.000 2.703 103 E HA 0.304 4.654 4.350 0.000 0.000 0.214 103 E C 0.780 177.388 176.600 0.013 0.000 0.944 103 E CA 0.840 57.248 56.400 0.013 0.000 1.299 103 E CB 0.230 29.937 29.700 0.011 0.000 1.189 103 E HN 0.368 nan 8.360 nan 0.000 0.597 104 A N 1.083 123.912 122.820 0.014 0.000 2.503 104 A HA 0.159 4.479 4.320 0.000 0.000 0.263 104 A C 1.614 179.206 177.584 0.015 0.000 1.258 104 A CA 0.134 52.179 52.037 0.013 0.000 0.936 104 A CB -0.107 18.901 19.000 0.013 0.000 1.070 104 A HN 0.097 nan 8.150 nan 0.000 0.522 105 K N -0.195 120.215 120.400 0.017 0.000 2.031 105 K HA 0.000 4.320 4.320 0.000 0.000 0.205 105 K C 1.426 178.037 176.600 0.019 0.000 1.049 105 K CA 2.019 58.317 56.287 0.019 0.000 0.939 105 K CB -1.125 31.389 32.500 0.023 0.000 0.717 105 K HN 0.209 nan 8.250 nan 0.000 0.438 106 G N 0.787 109.597 108.800 0.017 0.000 3.020 106 G HA2 0.193 4.154 3.960 0.000 0.000 0.217 106 G HA3 0.193 4.154 3.960 0.000 0.000 0.217 106 G C 0.804 175.713 174.900 0.016 0.000 1.144 106 G CA -0.105 45.004 45.100 0.015 0.000 0.760 106 G HN 0.089 nan 8.290 nan 0.000 0.548 107 L N 1.426 122.660 121.223 0.019 0.000 3.805 107 L HA -0.290 4.051 4.340 0.000 0.000 0.076 107 L C 1.084 177.966 176.870 0.020 0.000 3.610 107 L CA 2.436 57.289 54.840 0.021 0.000 1.426 107 L CB -1.764 40.310 42.059 0.027 0.000 3.028 107 L HN 0.838 nan 8.230 nan 0.000 0.661 108 D N -3.843 116.571 120.400 0.023 0.000 10.957 108 D HA 0.167 4.807 4.640 0.000 0.000 0.361 108 D C -0.093 176.221 176.300 0.022 0.000 3.111 108 D CA 1.486 55.499 54.000 0.022 0.000 2.605 108 D CB -0.958 39.852 40.800 0.018 0.000 1.159 108 D HN 0.992 nan 8.370 nan 0.000 0.941 109 A N -0.165 122.668 122.820 0.022 0.000 2.377 109 A HA 0.376 4.696 4.320 0.000 0.000 0.174 109 A C 1.760 179.359 177.584 0.024 0.000 1.663 109 A CA 1.175 53.225 52.037 0.021 0.000 1.219 109 A CB -0.287 18.722 19.000 0.015 0.000 1.499 109 A HN 1.099 nan 8.150 nan 0.000 0.481 110 T N -1.691 112.879 114.554 0.026 0.000 2.815 110 T HA 0.155 4.505 4.350 0.000 0.000 0.244 110 T C 1.423 176.150 174.700 0.045 0.000 1.040 110 T CA 1.161 63.279 62.100 0.030 0.000 1.176 110 T CB -0.331 68.552 68.868 0.026 0.000 0.880 110 T HN 0.178 nan 8.240 nan 0.000 0.414 111 K N 0.555 120.984 120.400 0.048 0.000 2.089 111 K HA -0.192 4.128 4.320 0.000 0.000 0.103 111 K C 0.792 177.446 176.600 0.090 0.000 1.220 111 K CA 1.190 57.514 56.287 0.061 0.000 0.527 111 K CB -1.451 31.079 32.500 0.051 0.000 0.515 111 K HN 0.478 nan 8.250 nan 0.000 1.010 112 L N -2.825 118.458 121.223 0.100 0.000 5.766 112 L HA -0.284 4.056 4.340 0.000 0.000 0.272 112 L C 0.022 177.027 176.870 0.224 0.000 1.146 112 L CA 2.025 56.942 54.840 0.129 0.000 1.320 112 L CB -0.987 41.131 42.059 0.098 0.000 2.115 112 L HN 1.010 nan 8.230 nan 0.000 0.874 113 Y N -2.193 118.144 120.300 0.062 0.000 2.662 113 Y HA -0.023 4.527 4.550 0.000 0.000 0.206 113 Y C -0.371 175.555 175.900 0.044 0.000 2.036 113 Y CA 0.187 58.322 58.100 0.058 0.000 1.383 113 Y CB -0.345 38.146 38.460 0.050 0.000 1.876 113 Y HN 0.323 nan 8.280 nan 0.000 0.290 114 V N 7.823 127.544 119.914 -0.322 0.000 2.397 114 V HA 0.084 4.204 4.120 0.000 0.000 0.262 114 V C 0.975 176.977 176.094 -0.154 0.000 1.047 114 V CA 1.242 63.414 62.300 -0.214 0.000 1.003 114 V CB 0.957 32.623 31.823 -0.263 0.000 1.037 114 V HN 0.840 nan 8.190 nan 0.000 0.480 115 S N 3.317 119.102 115.700 0.142 0.000 2.421 115 S HA 0.041 4.511 4.470 0.000 0.000 0.224 115 S C 0.623 175.424 174.600 0.335 0.000 1.035 115 S CA 0.475 58.901 58.200 0.377 0.000 0.953 115 S CB 0.026 63.482 63.200 0.427 0.000 0.810 115 S HN 0.863 nan 8.310 nan 0.000 0.497 116 H N -0.696 118.392 119.070 0.029 0.000 3.046 116 H HA 0.543 5.099 4.556 0.000 0.000 0.363 116 H C -1.849 173.391 175.328 -0.147 0.000 1.203 116 H CA -0.594 55.439 56.048 -0.025 0.000 1.169 116 H CB 1.675 31.468 29.762 0.051 0.000 1.851 116 H HN 0.347 nan 8.280 nan 0.000 0.546 117 I N 3.757 124.044 120.570 -0.471 0.000 2.722 117 I HA 0.251 4.422 4.170 0.000 0.000 0.292 117 I C -1.911 174.000 176.117 -0.343 0.000 1.267 117 I CA -0.360 60.764 61.300 -0.294 0.000 1.036 117 I CB 2.140 39.988 38.000 -0.254 0.000 1.281 117 I HN 0.697 nan 8.210 nan 0.000 0.423 118 Q N 6.297 126.024 119.800 -0.121 0.000 2.340 118 Q HA 0.628 4.969 4.340 0.000 0.000 0.276 118 Q C -2.143 173.861 176.000 0.006 0.000 1.048 118 Q CA -0.871 54.912 55.803 -0.032 0.000 0.832 118 Q CB 2.970 31.797 28.738 0.149 0.000 1.373 118 Q HN 0.461 nan 8.270 nan 0.000 0.409 119 V N 2.100 122.041 119.914 0.044 0.000 2.513 119 V HA 0.550 4.671 4.120 0.000 0.000 0.299 119 V C -1.523 174.696 176.094 0.208 0.000 1.035 119 V CA -0.467 61.907 62.300 0.123 0.000 0.889 119 V CB 1.873 33.778 31.823 0.137 0.000 0.988 119 V HN 0.923 nan 8.190 nan 0.000 0.440 120 N N 4.130 122.924 118.700 0.156 0.000 2.319 120 N HA 0.441 5.181 4.740 0.000 0.000 0.305 120 N C -1.088 174.365 175.510 -0.094 0.000 1.103 120 N CA -0.648 52.419 53.050 0.028 0.000 0.815 120 N CB 1.612 40.008 38.487 -0.153 0.000 1.288 120 N HN 0.748 nan 8.380 nan 0.000 0.493 121 Q N 1.234 120.837 119.800 -0.328 0.000 2.323 121 Q HA 0.364 4.704 4.340 0.000 0.000 0.257 121 Q C 0.076 175.871 176.000 -0.342 0.000 1.022 121 Q CA -0.409 54.983 55.803 -0.684 0.000 0.919 121 Q CB 0.682 28.937 28.738 -0.804 0.000 1.220 121 Q HN 0.874 nan 8.270 nan 0.000 0.427 122 A N 5.820 128.496 122.820 -0.240 0.000 1.861 122 A HA 0.204 4.524 4.320 0.000 0.000 0.212 122 A C -1.635 175.980 177.584 0.052 0.000 1.199 122 A CA 1.080 53.079 52.037 -0.064 0.000 0.613 122 A CB -0.224 18.785 19.000 0.015 0.000 0.846 122 A HN 0.821 nan 8.150 nan 0.000 0.446 123 P HA 0.400 nan 4.420 nan 0.000 0.269 123 P C -1.504 175.700 177.300 -0.160 0.000 0.982 123 P CA -0.177 62.852 63.100 -0.120 0.000 0.619 123 P CB 0.541 32.207 31.700 -0.057 0.000 1.598 124 K N -0.116 120.216 120.400 -0.113 0.000 2.345 124 K HA 0.481 4.801 4.320 0.000 0.000 0.255 124 K C -0.379 176.169 176.600 -0.088 0.000 0.934 124 K CA -0.294 55.935 56.287 -0.097 0.000 0.801 124 K CB 1.461 33.913 32.500 -0.079 0.000 1.137 124 K HN 0.169 nan 8.250 nan 0.000 0.424 125 Q N 2.517 122.256 119.800 -0.102 0.000 2.364 125 Q HA 0.140 4.480 4.340 0.000 0.000 0.267 125 Q C -0.250 175.659 176.000 -0.151 0.000 0.999 125 Q CA 0.211 55.942 55.803 -0.120 0.000 0.886 125 Q CB 0.684 29.336 28.738 -0.144 0.000 1.243 125 Q HN 0.416 nan 8.270 nan 0.000 0.415 126 R N 1.674 122.096 120.500 -0.130 0.000 2.513 126 R HA 0.713 5.053 4.340 0.000 0.000 0.301 126 R C -0.796 175.433 176.300 -0.119 0.000 0.968 126 R CA -0.763 55.265 56.100 -0.121 0.000 0.872 126 R CB 1.884 32.140 30.300 -0.073 0.000 1.177 126 R HN 0.590 nan 8.270 nan 0.000 0.444 127 R N 1.303 121.722 120.500 -0.136 0.000 2.844 127 R HA 0.570 4.910 4.340 0.000 0.000 0.264 127 R C -0.842 175.454 176.300 -0.007 0.000 1.077 127 R CA -1.110 54.935 56.100 -0.091 0.000 0.953 127 R CB 2.236 32.434 30.300 -0.169 0.000 1.272 127 R HN 0.609 nan 8.270 nan 0.000 0.447 128 R N -0.489 120.034 120.500 0.038 0.000 2.808 128 R HA 0.505 4.845 4.340 0.000 0.000 0.272 128 R C -1.227 174.975 176.300 -0.162 0.000 0.995 128 R CA -0.885 55.184 56.100 -0.052 0.000 0.917 128 R CB 2.407 32.622 30.300 -0.142 0.000 1.217 128 R HN 0.470 nan 8.270 nan 0.000 0.471 129 T N 1.248 115.651 114.554 -0.251 0.000 2.881 129 T HA 0.416 4.766 4.350 0.000 0.000 0.291 129 T C -1.042 173.453 174.700 -0.343 0.000 0.990 129 T CA -0.571 61.327 62.100 -0.336 0.000 0.976 129 T CB 0.316 69.067 68.868 -0.196 0.000 0.970 129 T HN 0.309 nan 8.240 nan 0.000 0.438 130 Y N 3.592 123.885 120.300 -0.012 0.000 2.480 130 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 130 Y C 1.549 177.435 175.900 -0.023 0.000 1.220 130 Y CA -0.145 57.946 58.100 -0.015 0.000 1.430 130 Y CB 0.620 39.066 38.460 -0.022 0.000 1.311 130 Y HN 0.696 nan 8.280 nan 0.000 0.575 131 R N 0.705 121.282 120.500 0.128 0.000 4.561 131 R HA 0.721 5.062 4.340 0.000 0.000 0.099 131 R C -1.292 175.017 176.300 0.014 0.000 0.984 131 R CA -0.019 56.114 56.100 0.056 0.000 0.730 131 R CB 0.351 30.669 30.300 0.030 0.000 0.928 131 R HN 0.622 nan 8.270 nan 0.000 0.373 132 A N 0.422 123.246 122.820 0.006 0.000 2.359 132 A HA 0.551 4.871 4.320 0.000 0.000 0.303 132 A C -1.329 176.257 177.584 0.004 0.000 1.066 132 A CA -0.339 51.651 52.037 -0.078 0.000 0.730 132 A CB 0.535 19.545 19.000 0.016 0.000 1.211 132 A HN 0.836 nan 8.150 nan 0.000 0.439 133 H N 1.055 120.145 119.070 0.032 0.000 2.770 133 H HA -0.168 4.388 4.556 0.000 0.000 0.309 133 H C 1.386 176.733 175.328 0.031 0.000 1.206 133 H CA 1.717 57.781 56.048 0.026 0.000 1.147 133 H CB -1.290 28.483 29.762 0.019 0.000 1.422 133 H HN 2.406 nan 8.280 nan 0.000 0.420 134 G N -0.416 108.442 108.800 0.097 0.000 2.162 134 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 134 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 134 G C 0.311 175.261 174.900 0.084 0.000 0.976 134 G CA 0.276 45.428 45.100 0.088 0.000 0.655 134 G HN 0.633 nan 8.290 nan 0.000 0.533 135 R N -0.387 120.165 120.500 0.087 0.000 2.393 135 R HA 0.769 5.109 4.340 0.000 0.000 0.310 135 R C -0.470 175.864 176.300 0.057 0.000 0.968 135 R CA -0.649 55.491 56.100 0.068 0.000 0.867 135 R CB 1.917 32.259 30.300 0.071 0.000 1.124 135 R HN 0.298 nan 8.270 nan 0.000 0.450 136 I N 2.020 122.611 120.570 0.034 0.000 2.533 136 I HA 0.267 4.437 4.170 0.000 0.000 0.290 136 I C -1.121 174.989 176.117 -0.012 0.000 1.056 136 I CA -0.859 60.443 61.300 0.002 0.000 1.057 136 I CB 2.160 40.153 38.000 -0.011 0.000 1.240 136 I HN 0.576 nan 8.210 nan 0.000 0.423 137 N N 4.588 123.272 118.700 -0.027 0.000 2.482 137 N HA 0.402 5.142 4.740 0.000 0.000 0.279 137 N C -1.147 174.357 175.510 -0.010 0.000 1.182 137 N CA -0.468 52.576 53.050 -0.010 0.000 0.969 137 N CB 1.059 39.544 38.487 -0.004 0.000 1.201 137 N HN 0.321 nan 8.380 nan 0.000 0.523 138 K N 0.947 121.356 120.400 0.015 0.000 2.295 138 K HA 0.170 4.490 4.320 0.000 0.000 0.270 138 K C -1.106 175.556 176.600 0.103 0.000 1.011 138 K CA 0.097 56.405 56.287 0.035 0.000 0.953 138 K CB 0.306 32.821 32.500 0.026 0.000 0.956 138 K HN 0.562 nan 8.250 nan 0.000 0.477 139 Y N 1.288 121.556 120.300 -0.053 0.000 2.331 139 Y HA 0.174 4.725 4.550 0.000 0.000 0.326 139 Y C -0.973 174.908 175.900 -0.031 0.000 1.020 139 Y CA -0.880 57.193 58.100 -0.044 0.000 1.136 139 Y CB 1.214 39.633 38.460 -0.068 0.000 1.157 139 Y HN 0.752 nan 8.280 nan 0.000 0.444 140 E N 3.522 123.692 120.200 -0.049 0.000 2.231 140 E HA 0.501 4.851 4.350 0.000 0.000 0.277 140 E C -1.196 175.187 176.600 -0.362 0.000 0.999 140 E CA -1.055 55.225 56.400 -0.199 0.000 0.827 140 E CB 1.799 31.466 29.700 -0.055 0.000 1.101 140 E HN 0.436 nan 8.360 nan 0.000 0.393 141 S N 2.187 117.644 115.700 -0.405 0.000 2.594 141 S HA 0.214 4.684 4.470 0.000 0.000 0.322 141 S C -0.698 173.823 174.600 -0.132 0.000 1.085 141 S CA -0.809 57.215 58.200 -0.292 0.000 1.116 141 S CB 1.196 64.193 63.200 -0.339 0.000 0.979 141 S HN 0.488 nan 8.310 nan 0.000 0.465 142 S N 6.085 121.757 115.700 -0.047 0.000 2.531 142 S HA 0.485 4.955 4.470 0.000 0.000 0.279 142 S C -2.164 172.431 174.600 -0.010 0.000 1.305 142 S CA -0.465 57.733 58.200 -0.004 0.000 1.058 142 S CB 0.434 63.664 63.200 0.051 0.000 0.899 142 S HN 0.561 nan 8.310 nan 0.000 0.493 143 P HA 0.688 nan 4.420 nan 0.000 0.312 143 P C -1.402 175.891 177.300 -0.010 0.000 1.282 143 P CA -0.853 62.221 63.100 -0.044 0.000 1.246 143 P CB 2.380 34.044 31.700 -0.061 0.000 1.936 144 S N -1.608 114.084 115.700 -0.015 0.000 2.567 144 S HA 0.427 4.897 4.470 0.000 0.000 0.270 144 S C -1.710 172.976 174.600 0.143 0.000 1.152 144 S CA -0.450 57.810 58.200 0.101 0.000 0.835 144 S CB 0.873 64.273 63.200 0.334 0.000 1.115 144 S HN 0.686 nan 8.310 nan 0.000 0.459 145 H N 0.559 119.643 119.070 0.023 0.000 2.567 145 H HA 0.884 5.440 4.556 0.000 0.000 0.345 145 H C -0.808 174.575 175.328 0.092 0.000 1.169 145 H CA -0.559 55.471 56.048 -0.031 0.000 1.227 145 H CB 1.123 30.698 29.762 -0.312 0.000 1.607 145 H HN 0.560 nan 8.280 nan 0.000 0.534 146 I N 1.448 122.175 120.570 0.261 0.000 3.066 146 I HA 0.288 4.458 4.170 0.000 0.000 0.307 146 I C -1.678 174.478 176.117 0.065 0.000 1.366 146 I CA -0.449 60.916 61.300 0.107 0.000 0.972 146 I CB 2.194 40.134 38.000 -0.100 0.000 1.307 146 I HN 0.742 nan 8.210 nan 0.000 0.470 147 E N 4.868 125.066 120.200 -0.004 0.000 2.321 147 E HA 0.573 4.923 4.350 0.000 0.000 0.278 147 E C -1.840 174.710 176.600 -0.084 0.000 0.902 147 E CA -0.764 55.624 56.400 -0.019 0.000 0.758 147 E CB 3.231 32.938 29.700 0.011 0.000 1.213 147 E HN 0.345 nan 8.360 nan 0.000 0.426 148 L N 2.288 123.444 121.223 -0.111 0.000 2.455 148 L HA 0.641 4.981 4.340 0.000 0.000 0.264 148 L C -1.764 175.002 176.870 -0.172 0.000 0.968 148 L CA -0.761 53.992 54.840 -0.145 0.000 0.827 148 L CB 2.130 44.111 42.059 -0.130 0.000 1.317 148 L HN 0.476 nan 8.230 nan 0.000 0.407 149 V N 2.783 122.557 119.914 -0.234 0.000 2.932 149 V HA 0.945 5.065 4.120 0.000 0.000 0.307 149 V C -0.841 175.170 176.094 -0.139 0.000 1.147 149 V CA -0.411 61.722 62.300 -0.279 0.000 0.951 149 V CB 1.267 32.630 31.823 -0.767 0.000 1.031 149 V HN 0.999 nan 8.190 nan 0.000 0.426 150 V N -0.141 119.769 119.914 -0.008 0.000 3.130 150 V HA 1.044 5.165 4.120 0.000 0.000 0.310 150 V C -0.418 175.761 176.094 0.142 0.000 1.158 150 V CA -0.372 61.971 62.300 0.071 0.000 1.029 150 V CB 2.063 33.910 31.823 0.040 0.000 1.057 150 V HN 1.161 nan 8.190 nan 0.000 0.436 151 T N 0.799 115.455 114.554 0.170 0.000 2.932 151 T HA 0.424 4.774 4.350 0.000 0.000 0.318 151 T C -0.888 173.891 174.700 0.131 0.000 1.265 151 T CA -0.696 61.498 62.100 0.158 0.000 1.036 151 T CB 1.765 70.741 68.868 0.180 0.000 1.209 151 T HN 0.906 nan 8.240 nan 0.000 0.484 152 E N 1.499 121.754 120.200 0.091 0.000 2.414 152 E HA 0.262 4.612 4.350 0.000 0.000 0.263 152 E C -0.350 176.285 176.600 0.058 0.000 1.000 152 E CA 0.041 56.484 56.400 0.071 0.000 0.914 152 E CB 0.594 30.323 29.700 0.048 0.000 0.948 152 E HN 0.173 nan 8.360 nan 0.000 0.444 153 K N 0.000 120.432 120.400 0.053 0.000 2.780 153 K HA 0.000 4.320 4.320 0.000 0.000 0.191 153 K CA 0.000 56.297 56.287 0.017 0.000 0.838 153 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543